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 2qgm_1_A DATA FIRST_RESID 33 DATA SEQUENCE SGQSVQKNIV KSIQSQANPL KTIEPSKPFE DLKPLKKXIG NAQYVGLGEN DATA SEQUENCE THGSSEIFTX KFRLVKYLVT EXGFTNFAXE EDWGNGLKLN EYIQTGKGNP DATA SEQUENCE REFLKLLYPT DEIIAXIEWX KDYNADPSNK KKIQFIGLDL KALDQGSFNK DATA SEQUENCE VIDYVRLHRP DLLAEVEENY KELSSFTGSI QEYXKLTPKL KEKFKANAER DATA SEQUENCE VARLLKDEXX XXXXXXXXXE YIWAKATASA IEKFTTXLLP NDYPSIIKLH DATA SEQUENCE EQYLADHAXW AQETFGGKTX VWAHNIHIAK GIIDEKLYPY VAGQFLKERL DATA SEQUENCE DNNYVTIGST TTEGNFTLYS EYXXXXXGKI TTDTIPQDVK SFNYTLGKVP DATA SEQUENCE YKXFLLDNRH LKGQAEKWVK AKRPLLSIGG QIXXXXXVYF DTSLLEQFDI DATA SEQUENCE IFHIRKTSPS HIK 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.608 174.600 0.013 0.000 1.055 33 S CA 0.000 58.205 58.200 0.008 0.000 1.107 33 S CB 0.000 63.202 63.200 0.003 0.000 0.593 34 G N 1.841 110.656 108.800 0.025 0.000 2.335 34 G HA2 0.348 4.308 3.960 0.000 0.000 0.285 34 G HA3 0.348 4.308 3.960 0.000 0.000 0.285 34 G C -0.351 174.557 174.900 0.013 0.000 1.448 34 G CA -0.051 45.064 45.100 0.025 0.000 1.070 34 G HN 0.334 nan 8.290 nan 0.000 0.564 35 Q N 0.042 119.849 119.800 0.012 0.000 2.337 35 Q HA 0.260 4.600 4.340 0.000 0.000 0.255 35 Q C 0.543 176.541 176.000 -0.003 0.000 0.997 35 Q CA 0.135 55.941 55.803 0.004 0.000 0.925 35 Q CB 1.058 29.799 28.738 0.004 0.000 1.212 35 Q HN 0.583 nan 8.270 nan 0.000 0.436 36 S N 0.661 116.357 115.700 -0.008 0.000 3.420 36 S HA -0.225 4.246 4.470 0.000 0.000 0.367 36 S C 1.367 175.955 174.600 -0.020 0.000 1.063 36 S CA 0.547 58.739 58.200 -0.014 0.000 1.073 36 S CB -2.050 61.141 63.200 -0.017 0.000 0.905 36 S HN 0.590 nan 8.310 nan 0.000 0.485 37 V N 0.147 120.053 119.914 -0.013 0.000 2.342 37 V HA -0.447 3.673 4.120 0.000 0.000 0.181 37 V C 2.280 178.347 176.094 -0.044 0.000 0.829 37 V CA 2.048 64.338 62.300 -0.017 0.000 0.988 37 V CB -1.293 30.527 31.823 -0.004 0.000 0.711 37 V HN 0.535 nan 8.190 nan 0.000 0.549 38 Q N -0.142 119.627 119.800 -0.050 0.000 2.463 38 Q HA -0.401 3.939 4.340 0.000 0.000 0.231 38 Q C 2.044 177.987 176.000 -0.096 0.000 1.097 38 Q CA 2.902 58.660 55.803 -0.075 0.000 0.992 38 Q CB -1.306 27.402 28.738 -0.050 0.000 0.999 38 Q HN 0.835 nan 8.270 nan 0.000 0.536 39 K N 0.019 120.375 120.400 -0.073 0.000 2.034 39 K HA -0.171 4.149 4.320 0.000 0.000 0.214 39 K C 1.782 178.328 176.600 -0.091 0.000 1.051 39 K CA 1.755 57.995 56.287 -0.078 0.000 0.931 39 K CB -0.123 32.343 32.500 -0.058 0.000 0.715 39 K HN 0.272 nan 8.250 nan 0.000 0.446 40 N N 1.088 119.742 118.700 -0.076 0.000 2.142 40 N HA -0.151 4.590 4.740 0.000 0.000 0.186 40 N C 2.016 177.467 175.510 -0.099 0.000 1.023 40 N CA 1.720 54.726 53.050 -0.073 0.000 0.852 40 N CB -0.293 38.166 38.487 -0.047 0.000 0.998 40 N HN 0.484 nan 8.380 nan 0.000 0.424 41 I N -1.448 119.047 120.570 -0.125 0.000 2.315 41 I HA -0.097 4.073 4.170 0.000 0.000 0.248 41 I C 1.939 177.886 176.117 -0.284 0.000 1.117 41 I CA 0.936 62.121 61.300 -0.191 0.000 1.404 41 I CB -0.552 37.304 38.000 -0.239 0.000 1.071 41 I HN -0.215 nan 8.210 nan 0.000 0.419 42 V N 1.529 121.286 119.914 -0.262 0.000 2.515 42 V HA -0.205 3.915 4.120 0.000 0.000 0.250 42 V C 2.662 178.619 176.094 -0.229 0.000 1.058 42 V CA 1.969 64.105 62.300 -0.275 0.000 1.064 42 V CB -0.779 30.919 31.823 -0.208 0.000 0.675 42 V HN 0.379 nan 8.190 nan 0.000 0.461 43 K N 0.146 120.442 120.400 -0.174 0.000 2.103 43 K HA -0.073 4.248 4.320 0.000 0.000 0.204 43 K C 2.471 178.994 176.600 -0.127 0.000 1.052 43 K CA 1.494 57.695 56.287 -0.144 0.000 0.945 43 K CB -0.551 31.886 32.500 -0.106 0.000 0.722 43 K HN 0.336 nan 8.250 nan 0.000 0.443 44 S N -0.230 115.400 115.700 -0.117 0.000 2.383 44 S HA -0.007 4.463 4.470 0.000 0.000 0.227 44 S C 1.790 176.344 174.600 -0.076 0.000 1.026 44 S CA 1.086 59.241 58.200 -0.075 0.000 0.981 44 S CB -0.220 62.950 63.200 -0.049 0.000 0.818 44 S HN 0.314 nan 8.310 nan 0.000 0.472 45 I N 1.245 121.730 120.570 -0.141 0.000 2.233 45 I HA -0.163 4.007 4.170 0.000 0.000 0.243 45 I C 2.777 178.807 176.117 -0.146 0.000 1.093 45 I CA 1.356 62.579 61.300 -0.128 0.000 1.380 45 I CB -0.560 37.290 38.000 -0.251 0.000 1.067 45 I HN 0.424 nan 8.210 nan 0.000 0.413 46 Q N 0.733 120.400 119.800 -0.221 0.000 2.077 46 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 46 Q C 2.305 178.251 176.000 -0.091 0.000 0.989 46 Q CA 2.434 58.089 55.803 -0.247 0.000 0.853 46 Q CB -0.145 28.402 28.738 -0.318 0.000 0.907 46 Q HN 0.400 nan 8.270 nan 0.000 0.418 47 S N -0.615 115.041 115.700 -0.073 0.000 2.423 47 S HA -0.115 4.356 4.470 0.000 0.000 0.231 47 S C 1.479 176.089 174.600 0.017 0.000 1.014 47 S CA 1.262 59.450 58.200 -0.020 0.000 0.965 47 S CB 0.028 63.211 63.200 -0.028 0.000 0.785 47 S HN 0.503 nan 8.310 nan 0.000 0.495 48 Q N 0.079 119.891 119.800 0.019 0.000 2.282 48 Q HA 0.430 4.771 4.340 0.000 0.000 0.206 48 Q C 0.368 176.413 176.000 0.074 0.000 0.878 48 Q CA -0.013 55.820 55.803 0.051 0.000 0.944 48 Q CB 0.701 29.476 28.738 0.063 0.000 1.100 48 Q HN 0.551 nan 8.270 nan 0.000 0.509 49 A N 1.423 124.283 122.820 0.066 0.000 2.286 49 A HA 0.375 4.696 4.320 0.000 0.000 0.286 49 A C -0.266 177.351 177.584 0.054 0.000 1.097 49 A CA -0.491 51.605 52.037 0.097 0.000 0.821 49 A CB 0.453 19.431 19.000 -0.038 0.000 1.076 49 A HN 0.153 nan 8.150 nan 0.000 0.490 50 N N 2.357 121.089 118.700 0.053 0.000 2.518 50 N HA 0.329 5.069 4.740 0.000 0.000 0.254 50 N C -2.940 172.498 175.510 -0.121 0.000 0.979 50 N CA -1.021 52.000 53.050 -0.049 0.000 0.930 50 N CB 1.830 40.312 38.487 -0.009 0.000 1.152 50 N HN 0.450 nan 8.380 nan 0.000 0.505 51 P HA 0.128 nan 4.420 nan 0.000 0.271 51 P C -0.398 176.782 177.300 -0.200 0.000 1.218 51 P CA -0.096 62.713 63.100 -0.485 0.000 0.780 51 P CB 1.321 32.327 31.700 -1.156 0.000 0.901 52 L N 3.388 124.557 121.223 -0.090 0.000 2.322 52 L HA 0.332 4.673 4.340 0.000 0.000 0.279 52 L C 1.865 178.704 176.870 -0.052 0.000 1.036 52 L CA -0.576 54.224 54.840 -0.066 0.000 0.807 52 L CB 1.588 43.622 42.059 -0.042 0.000 1.226 52 L HN 0.439 nan 8.230 nan 0.000 0.433 53 K N -0.188 120.177 120.400 -0.058 0.000 2.284 53 K HA 0.161 4.482 4.320 0.000 0.000 0.198 53 K C 0.594 177.173 176.600 -0.036 0.000 1.048 53 K CA 0.310 56.572 56.287 -0.042 0.000 0.987 53 K CB 0.534 33.004 32.500 -0.049 0.000 0.800 53 K HN 0.534 nan 8.250 nan 0.000 0.486 54 T N -0.508 114.016 114.554 -0.049 0.000 2.739 54 T HA 0.376 4.727 4.350 0.000 0.000 0.303 54 T C -0.370 174.293 174.700 -0.061 0.000 1.389 54 T CA -0.839 61.231 62.100 -0.051 0.000 1.001 54 T CB 1.268 70.095 68.868 -0.069 0.000 1.436 54 T HN 0.253 nan 8.240 nan 0.000 0.500 55 I N -1.163 119.373 120.570 -0.057 0.000 4.139 55 I HA 0.544 4.714 4.170 0.000 0.000 0.335 55 I C 0.119 176.178 176.117 -0.095 0.000 1.327 55 I CA -0.370 60.893 61.300 -0.062 0.000 1.112 55 I CB 0.258 38.244 38.000 -0.023 0.000 1.058 55 I HN 0.291 nan 8.210 nan 0.000 0.396 56 E N 3.657 123.793 120.200 -0.107 0.000 2.406 56 E HA 0.084 4.434 4.350 0.000 0.000 0.258 56 E C -1.678 174.778 176.600 -0.241 0.000 1.043 56 E CA -1.742 54.567 56.400 -0.151 0.000 0.929 56 E CB 0.745 30.370 29.700 -0.125 0.000 0.969 56 E HN 0.210 nan 8.360 nan 0.000 0.462 57 P HA -0.139 nan 4.420 nan 0.000 0.220 57 P C 1.250 178.294 177.300 -0.426 0.000 1.148 57 P CA 1.151 63.936 63.100 -0.526 0.000 0.803 57 P CB 0.291 31.246 31.700 -1.241 0.000 0.782 58 S N -2.322 113.176 115.700 -0.336 0.000 2.489 58 S HA 0.013 4.483 4.470 0.000 0.000 0.228 58 S C 1.050 175.458 174.600 -0.320 0.000 0.995 58 S CA 0.472 58.511 58.200 -0.268 0.000 0.934 58 S CB -0.594 62.514 63.200 -0.154 0.000 0.771 58 S HN -0.039 nan 8.310 nan 0.000 0.522 59 K N 2.533 122.726 120.400 -0.344 0.000 2.168 59 K HA 0.398 4.718 4.320 0.000 0.000 0.258 59 K C -2.671 173.600 176.600 -0.550 0.000 1.010 59 K CA -2.321 53.764 56.287 -0.337 0.000 0.929 59 K CB -0.404 31.956 32.500 -0.233 0.000 0.998 59 K HN 0.093 nan 8.250 nan 0.000 0.479 60 P HA -0.054 nan 4.420 nan 0.000 0.267 60 P C -0.159 176.902 177.300 -0.400 0.000 1.201 60 P CA 0.326 63.193 63.100 -0.388 0.000 0.775 60 P CB 0.180 31.775 31.700 -0.174 0.000 0.854 61 F N 0.256 120.189 119.950 -0.028 0.000 2.668 61 F HA 0.123 4.650 4.527 0.000 0.000 0.297 61 F C 1.766 177.509 175.800 -0.094 0.000 1.124 61 F CA 0.156 58.116 58.000 -0.067 0.000 1.353 61 F CB -0.460 38.592 39.000 0.086 0.000 0.992 61 F HN 0.251 nan 8.300 nan 0.000 0.524 62 E N 0.770 121.006 120.200 0.061 0.000 2.118 62 E HA -0.206 4.144 4.350 0.000 0.000 0.195 62 E C 1.679 178.265 176.600 -0.024 0.000 0.992 62 E CA 1.578 57.993 56.400 0.025 0.000 0.804 62 E CB -0.250 29.450 29.700 0.001 0.000 0.741 62 E HN 0.532 nan 8.360 nan 0.000 0.458 63 D N -0.138 120.230 120.400 -0.054 0.000 2.363 63 D HA -0.113 4.527 4.640 0.000 0.000 0.226 63 D C 1.575 177.786 176.300 -0.149 0.000 1.020 63 D CA 0.269 54.215 54.000 -0.089 0.000 0.892 63 D CB -0.311 40.437 40.800 -0.088 0.000 0.900 63 D HN 0.227 nan 8.370 nan 0.000 0.531 64 L N -0.391 120.689 121.223 -0.238 0.000 2.640 64 L HA 0.186 4.526 4.340 0.000 0.000 0.230 64 L C 2.135 178.766 176.870 -0.397 0.000 1.123 64 L CA -0.222 54.329 54.840 -0.483 0.000 0.900 64 L CB 0.131 41.560 42.059 -1.049 0.000 1.146 64 L HN -0.150 nan 8.230 nan 0.000 0.484 65 K N 0.824 121.133 120.400 -0.151 0.000 2.103 65 K HA -0.145 4.175 4.320 0.000 0.000 0.207 65 K C -0.548 176.054 176.600 0.003 0.000 1.048 65 K CA 1.258 57.545 56.287 -0.000 0.000 0.930 65 K CB -0.949 31.571 32.500 0.033 0.000 0.716 65 K HN 0.267 nan 8.250 nan 0.000 0.444 66 P HA -0.138 nan 4.420 nan 0.000 0.220 66 P C 1.251 178.554 177.300 0.005 0.000 1.148 66 P CA 0.716 63.812 63.100 -0.006 0.000 0.803 66 P CB 0.112 31.803 31.700 -0.016 0.000 0.782 67 L N 0.204 121.406 121.223 -0.035 0.000 2.093 67 L HA -0.083 4.257 4.340 0.000 0.000 0.208 67 L C 2.181 179.101 176.870 0.084 0.000 1.085 67 L CA 1.901 56.734 54.840 -0.011 0.000 0.755 67 L CB -0.892 41.100 42.059 -0.112 0.000 0.904 67 L HN -0.201 nan 8.230 nan 0.000 0.435 68 K N -0.231 120.260 120.400 0.152 0.000 2.097 68 K HA -0.126 4.194 4.320 0.000 0.000 0.206 68 K C 0.769 177.438 176.600 0.115 0.000 1.049 68 K CA 0.842 57.241 56.287 0.187 0.000 0.933 68 K CB 0.078 32.710 32.500 0.220 0.000 0.717 68 K HN 0.303 nan 8.250 nan 0.000 0.442 72 G N 3.578 112.446 108.800 0.112 0.000 2.574 72 G HA2 -0.376 3.584 3.960 0.000 0.000 0.286 72 G HA3 -0.376 3.584 3.960 0.000 0.000 0.286 72 G C 0.206 175.165 174.900 0.098 0.000 1.212 72 G CA 0.911 46.068 45.100 0.094 0.000 0.979 72 G HN 0.630 nan 8.290 nan 0.000 0.557 73 N N 1.069 119.818 118.700 0.080 0.000 2.279 73 N HA 0.580 5.320 4.740 0.000 0.000 0.226 73 N C 0.576 176.131 175.510 0.074 0.000 1.126 73 N CA 1.049 54.134 53.050 0.058 0.000 0.846 73 N CB 0.530 39.038 38.487 0.035 0.000 1.050 73 N HN 1.180 nan 8.380 nan 0.000 0.502 74 A N 0.428 123.326 122.820 0.130 0.000 2.511 74 A HA 0.037 4.357 4.320 0.000 0.000 0.242 74 A C 0.909 178.596 177.584 0.172 0.000 1.069 74 A CA -0.121 52.023 52.037 0.178 0.000 0.763 74 A CB 0.251 19.378 19.000 0.213 0.000 1.001 74 A HN 0.504 nan 8.150 nan 0.000 0.498 75 Q N 0.190 120.091 119.800 0.168 0.000 2.408 75 Q HA 0.080 4.421 4.340 0.000 0.000 0.205 75 Q C -1.085 174.921 176.000 0.010 0.000 0.919 75 Q CA 0.780 56.571 55.803 -0.020 0.000 0.932 75 Q CB 0.333 29.028 28.738 -0.072 0.000 1.058 75 Q HN 0.789 nan 8.270 nan 0.000 0.517 76 Y N -0.340 120.136 120.300 0.293 0.000 2.361 76 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 76 Y C -0.567 175.590 175.900 0.429 0.000 0.965 76 Y CA -1.062 57.281 58.100 0.405 0.000 1.091 76 Y CB 1.739 40.445 38.460 0.411 0.000 1.182 76 Y HN -0.343 nan 8.280 nan 0.000 0.450 77 V N 2.766 122.984 119.914 0.507 0.000 2.483 77 V HA 0.672 4.793 4.120 0.000 0.000 0.297 77 V C 0.142 176.363 176.094 0.212 0.000 1.027 77 V CA -0.913 61.512 62.300 0.208 0.000 0.855 77 V CB 1.866 33.651 31.823 -0.063 0.000 0.995 77 V HN 0.936 nan 8.190 nan 0.000 0.424 78 G N 4.923 113.805 108.800 0.137 0.000 2.325 78 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 78 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 78 G C -0.794 174.138 174.900 0.054 0.000 1.134 78 G CA -0.418 44.808 45.100 0.211 0.000 0.876 78 G HN 0.622 nan 8.290 nan 0.000 0.452 79 L N 3.442 124.690 121.223 0.042 0.000 2.324 79 L HA 0.455 4.796 4.340 0.000 0.000 0.274 79 L C 1.009 177.809 176.870 -0.117 0.000 1.012 79 L CA -0.777 54.028 54.840 -0.058 0.000 0.859 79 L CB 1.401 43.397 42.059 -0.105 0.000 1.224 79 L HN 0.626 nan 8.230 nan 0.000 0.429 80 G N 2.314 111.050 108.800 -0.107 0.000 2.557 80 G HA2 0.617 4.577 3.960 0.000 0.000 0.292 80 G HA3 0.617 4.577 3.960 0.000 0.000 0.292 80 G C -0.734 174.008 174.900 -0.264 0.000 1.237 80 G CA -0.266 44.724 45.100 -0.183 0.000 0.978 80 G HN 0.658 nan 8.290 nan 0.000 0.498 81 E N -0.483 119.495 120.200 -0.369 0.000 2.290 81 E HA 0.207 4.558 4.350 0.000 0.000 0.274 81 E C -0.206 176.001 176.600 -0.655 0.000 0.889 81 E CA -0.982 55.169 56.400 -0.416 0.000 0.760 81 E CB 1.679 31.248 29.700 -0.218 0.000 1.206 81 E HN 0.253 nan 8.360 nan 0.000 0.419 82 N N 1.476 119.843 118.700 -0.555 0.000 2.223 82 N HA -0.081 4.659 4.740 0.000 0.000 0.185 82 N C 0.342 175.577 175.510 -0.458 0.000 1.016 82 N CA 1.909 54.670 53.050 -0.482 0.000 0.863 82 N CB 0.209 38.469 38.487 -0.379 0.000 0.983 82 N HN 0.790 nan 8.380 nan 0.000 0.429 83 T N -4.246 110.045 114.554 -0.437 0.000 2.804 83 T HA 0.332 4.682 4.350 0.000 0.000 0.290 83 T C -0.025 174.574 174.700 -0.169 0.000 1.099 83 T CA -0.590 61.322 62.100 -0.313 0.000 1.011 83 T CB 1.073 69.703 68.868 -0.397 0.000 1.291 83 T HN 0.131 nan 8.240 nan 0.000 0.523 84 H N -1.121 118.020 119.070 0.119 0.000 2.487 84 H HA 0.462 5.019 4.556 0.000 0.000 0.290 84 H C 1.128 176.676 175.328 0.368 0.000 1.081 84 H CA -0.407 55.873 56.048 0.386 0.000 1.116 84 H CB 0.433 30.467 29.762 0.454 0.000 1.560 84 H HN 0.837 nan 8.280 nan 0.000 0.548 85 G N -0.197 108.694 108.800 0.153 0.000 5.253 85 G HA2 0.023 3.983 3.960 0.000 0.000 0.238 85 G HA3 0.023 3.983 3.960 0.000 0.000 0.238 85 G C -0.606 174.286 174.900 -0.014 0.000 0.867 85 G CA -0.274 44.928 45.100 0.168 0.000 0.717 85 G HN 0.057 nan 8.290 nan 0.000 0.405 86 S N 0.462 115.958 115.700 -0.339 0.000 2.422 86 S HA 0.396 4.866 4.470 0.000 0.000 0.308 86 S C 1.286 175.723 174.600 -0.271 0.000 1.097 86 S CA -0.081 57.976 58.200 -0.239 0.000 1.099 86 S CB 1.778 64.826 63.200 -0.252 0.000 0.976 86 S HN 0.309 nan 8.310 nan 0.000 0.471 87 S N 3.338 119.022 115.700 -0.028 0.000 2.359 87 S HA -0.206 4.264 4.470 0.000 0.000 0.222 87 S C 1.570 176.241 174.600 0.118 0.000 1.038 87 S CA 1.854 60.136 58.200 0.137 0.000 1.051 87 S CB -0.286 63.047 63.200 0.222 0.000 0.944 87 S HN 0.736 nan 8.310 nan 0.000 0.433 88 E N 0.898 121.131 120.200 0.055 0.000 2.204 88 E HA -0.021 4.330 4.350 0.000 0.000 0.195 88 E C 1.914 178.541 176.600 0.044 0.000 0.990 88 E CA 1.130 57.559 56.400 0.049 0.000 0.821 88 E CB -0.275 29.433 29.700 0.012 0.000 0.750 88 E HN 0.609 nan 8.360 nan 0.000 0.477 89 I N -0.203 120.346 120.570 -0.035 0.000 2.233 89 I HA -0.211 3.959 4.170 0.000 0.000 0.243 89 I C 1.578 177.754 176.117 0.098 0.000 1.093 89 I CA 0.759 62.053 61.300 -0.010 0.000 1.380 89 I CB -0.204 37.674 38.000 -0.204 0.000 1.067 89 I HN 0.058 nan 8.210 nan 0.000 0.413 90 F N 1.292 121.321 119.950 0.131 0.000 2.102 90 F HA -0.123 4.404 4.527 0.000 0.000 0.298 90 F C 1.922 177.881 175.800 0.265 0.000 1.105 90 F CA 0.617 58.754 58.000 0.228 0.000 1.239 90 F CB -1.593 37.556 39.000 0.248 0.000 0.991 90 F HN -0.023 nan 8.300 nan 0.000 0.474 94 F N 3.814 123.859 119.950 0.158 0.000 2.134 94 F HA 0.024 4.551 4.527 0.001 0.000 0.299 94 F C 2.123 177.874 175.800 -0.081 0.000 1.097 94 F CA 1.658 59.718 58.000 0.099 0.000 1.264 94 F CB -0.362 38.690 39.000 0.087 0.000 1.001 94 F HN -0.046 nan 8.300 nan 0.000 0.479 95 R N -0.049 120.365 120.500 -0.143 0.000 2.081 95 R HA -0.171 4.169 4.340 0.000 0.000 0.235 95 R C 2.187 178.381 176.300 -0.176 0.000 1.131 95 R CA 1.619 57.573 56.100 -0.243 0.000 0.960 95 R CB -0.532 29.667 30.300 -0.168 0.000 0.856 95 R HN 0.304 nan 8.270 nan 0.000 0.436 96 L N 0.341 121.455 121.223 -0.182 0.000 2.017 96 L HA -0.151 4.189 4.340 0.000 0.000 0.208 96 L C 2.383 179.172 176.870 -0.135 0.000 1.073 96 L CA 1.326 56.040 54.840 -0.210 0.000 0.745 96 L CB -0.738 41.130 42.059 -0.318 0.000 0.894 96 L HN 0.064 nan 8.230 nan 0.000 0.432 97 V N -0.475 119.423 119.914 -0.026 0.000 2.287 97 V HA -0.342 3.779 4.120 0.000 0.000 0.248 97 V C 2.601 178.633 176.094 -0.103 0.000 1.053 97 V CA 1.955 64.280 62.300 0.042 0.000 1.027 97 V CB -0.581 31.379 31.823 0.227 0.000 0.646 97 V HN 0.467 nan 8.190 nan 0.000 0.447 98 K N -1.038 119.184 120.400 -0.297 0.000 2.063 98 K HA -0.258 4.063 4.320 0.000 0.000 0.208 98 K C 2.236 178.581 176.600 -0.424 0.000 1.048 98 K CA 2.058 57.984 56.287 -0.601 0.000 0.928 98 K CB -0.335 31.698 32.500 -0.779 0.000 0.713 98 K HN 0.549 nan 8.250 nan 0.000 0.442 99 Y N 1.337 121.202 120.300 -0.724 0.000 2.163 99 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 99 Y C 1.707 177.355 175.900 -0.420 0.000 1.136 99 Y CA 1.466 58.997 58.100 -0.948 0.000 1.147 99 Y CB -0.207 37.664 38.460 -0.983 0.000 0.987 99 Y HN -0.006 nan 8.280 nan 0.000 0.509 100 L N -1.188 119.851 121.223 -0.306 0.000 2.042 100 L HA -0.234 4.106 4.340 0.000 0.000 0.210 100 L C 2.315 179.176 176.870 -0.015 0.000 1.076 100 L CA 1.247 55.952 54.840 -0.225 0.000 0.749 100 L CB -0.783 41.034 42.059 -0.403 0.000 0.893 100 L HN 0.150 nan 8.230 nan 0.000 0.432 101 V N -0.254 119.647 119.914 -0.022 0.000 2.283 101 V HA -0.241 3.879 4.120 0.000 0.000 0.243 101 V C 2.713 178.794 176.094 -0.023 0.000 1.039 101 V CA 2.334 64.644 62.300 0.018 0.000 1.016 101 V CB -0.780 31.062 31.823 0.032 0.000 0.650 101 V HN 0.657 nan 8.190 nan 0.000 0.449 102 T N -2.729 111.808 114.554 -0.029 0.000 2.942 102 T HA -0.004 4.346 4.350 0.000 0.000 0.265 102 T C 0.835 175.506 174.700 -0.049 0.000 1.062 102 T CA 0.650 62.789 62.100 0.065 0.000 1.139 102 T CB 0.053 69.028 68.868 0.180 0.000 0.883 102 T HN 0.398 nan 8.240 nan 0.000 0.468 106 F N 1.864 121.783 119.950 -0.052 0.000 2.412 106 F HA 0.469 4.996 4.527 0.000 0.000 0.348 106 F C 1.699 177.486 175.800 -0.021 0.000 1.102 106 F CA 1.094 59.077 58.000 -0.028 0.000 1.196 106 F CB 2.123 41.119 39.000 -0.007 0.000 1.144 106 F HN 0.105 nan 8.300 nan 0.000 0.541 107 T N -2.258 112.355 114.554 0.098 0.000 2.992 107 T HA 0.219 4.569 4.350 0.000 0.000 0.255 107 T C 0.066 174.810 174.700 0.072 0.000 0.938 107 T CA -0.338 61.797 62.100 0.059 0.000 0.895 107 T CB -0.363 68.512 68.868 0.011 0.000 1.221 107 T HN 0.404 nan 8.240 nan 0.000 0.512 108 N N 1.016 119.776 118.700 0.100 0.000 2.425 108 N HA 0.530 5.270 4.740 0.000 0.000 0.268 108 N C -1.932 173.677 175.510 0.166 0.000 0.991 108 N CA -0.667 52.443 53.050 0.100 0.000 0.931 108 N CB 1.129 39.663 38.487 0.079 0.000 1.130 108 N HN 0.212 nan 8.380 nan 0.000 0.493 109 F N 3.107 123.028 119.950 -0.048 0.000 2.308 109 F HA 0.626 5.153 4.527 0.000 0.000 0.370 109 F C -0.118 175.527 175.800 -0.259 0.000 1.100 109 F CA -0.788 57.133 58.000 -0.131 0.000 1.108 109 F CB 0.029 38.892 39.000 -0.228 0.000 1.293 109 F HN 0.462 nan 8.300 nan 0.000 0.478 113 E N 1.652 121.942 120.200 0.151 0.000 2.392 113 E HA 0.279 4.629 4.350 0.000 0.000 0.279 113 E C -1.419 175.271 176.600 0.150 0.000 0.964 113 E CA -0.605 55.882 56.400 0.144 0.000 0.777 113 E CB 1.161 30.998 29.700 0.228 0.000 1.249 113 E HN 0.215 nan 8.360 nan 0.000 0.449 114 D N 3.060 123.537 120.400 0.128 0.000 2.472 114 D HA -0.081 4.559 4.640 0.000 0.000 0.237 114 D C 0.743 177.117 176.300 0.123 0.000 1.141 114 D CA -0.056 54.032 54.000 0.146 0.000 0.875 114 D CB 0.344 41.212 40.800 0.114 0.000 1.192 114 D HN 0.506 nan 8.370 nan 0.000 0.450 115 W N 3.002 124.293 121.300 -0.014 0.000 2.290 115 W HA -0.273 4.388 4.660 0.000 0.000 0.323 115 W C 1.709 178.162 176.519 -0.110 0.000 1.260 115 W CA 2.346 59.640 57.345 -0.084 0.000 1.266 115 W CB -0.564 28.802 29.460 -0.157 0.000 1.149 115 W HN 0.519 nan 8.180 nan 0.000 0.482 116 G N 0.182 108.990 108.800 0.015 0.000 2.440 116 G HA2 -0.360 3.601 3.960 0.000 0.000 0.218 116 G HA3 -0.360 3.601 3.960 0.000 0.000 0.218 116 G C 1.351 176.111 174.900 -0.234 0.000 1.154 116 G CA 1.333 46.364 45.100 -0.116 0.000 0.767 116 G HN 0.488 nan 8.290 nan 0.000 0.552 117 N N 0.363 118.968 118.700 -0.158 0.000 2.244 117 N HA -0.046 4.694 4.740 0.000 0.000 0.183 117 N C 2.382 177.696 175.510 -0.326 0.000 1.016 117 N CA 0.568 53.505 53.050 -0.188 0.000 0.866 117 N CB -0.175 38.292 38.487 -0.032 0.000 0.980 117 N HN 0.343 nan 8.380 nan 0.000 0.430 118 G N 1.503 110.142 108.800 -0.268 0.000 2.418 118 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 118 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 118 G C 1.465 176.070 174.900 -0.492 0.000 1.158 118 G CA 0.413 45.358 45.100 -0.257 0.000 0.771 118 G HN 0.140 nan 8.290 nan 0.000 0.545 119 L N -0.061 120.787 121.223 -0.625 0.000 2.042 119 L HA -0.113 4.227 4.340 0.000 0.000 0.210 119 L C 2.964 179.463 176.870 -0.619 0.000 1.076 119 L CA 1.546 55.982 54.840 -0.673 0.000 0.749 119 L CB -0.333 41.398 42.059 -0.546 0.000 0.893 119 L HN 0.223 nan 8.230 nan 0.000 0.432 120 K N -0.018 119.961 120.400 -0.701 0.000 2.103 120 K HA -0.077 4.243 4.320 0.000 0.000 0.204 120 K C 2.105 178.168 176.600 -0.896 0.000 1.052 120 K CA 0.907 56.603 56.287 -0.985 0.000 0.945 120 K CB -0.099 31.358 32.500 -1.738 0.000 0.722 120 K HN 0.210 nan 8.250 nan 0.000 0.443 121 L N 1.182 121.935 121.223 -0.783 0.000 2.093 121 L HA -0.154 4.186 4.340 0.000 0.000 0.208 121 L C 2.228 178.812 176.870 -0.478 0.000 1.085 121 L CA 0.795 55.248 54.840 -0.645 0.000 0.755 121 L CB -0.334 40.949 42.059 -1.295 0.000 0.904 121 L HN 0.207 nan 8.230 nan 0.000 0.435 122 N N 0.232 118.659 118.700 -0.454 0.000 2.142 122 N HA -0.236 4.504 4.740 0.000 0.000 0.186 122 N C 1.779 177.131 175.510 -0.263 0.000 1.023 122 N CA 1.310 54.199 53.050 -0.268 0.000 0.852 122 N CB 0.076 38.343 38.487 -0.367 0.000 0.998 122 N HN 0.296 nan 8.380 nan 0.000 0.424 123 E N -1.329 118.680 120.200 -0.319 0.000 2.110 123 E HA -0.244 4.106 4.350 0.000 0.000 0.193 123 E C 1.695 178.205 176.600 -0.150 0.000 0.988 123 E CA 0.828 57.085 56.400 -0.239 0.000 0.804 123 E CB -0.238 29.311 29.700 -0.252 0.000 0.745 123 E HN 0.505 nan 8.360 nan 0.000 0.458 124 Y N 1.666 121.844 120.300 -0.203 0.000 2.145 124 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 124 Y C 2.090 177.919 175.900 -0.118 0.000 1.145 124 Y CA 2.146 60.182 58.100 -0.107 0.000 1.148 124 Y CB -0.265 38.173 38.460 -0.037 0.000 0.981 124 Y HN 0.198 nan 8.280 nan 0.000 0.507 125 I N -1.631 118.848 120.570 -0.152 0.000 3.176 125 I HA -0.100 4.070 4.170 0.000 0.000 0.275 125 I C 1.398 177.387 176.117 -0.213 0.000 1.298 125 I CA 0.854 62.034 61.300 -0.200 0.000 1.445 125 I CB -0.227 37.741 38.000 -0.053 0.000 1.075 125 I HN 0.209 nan 8.210 nan 0.000 0.482 126 Q N 1.413 121.092 119.800 -0.201 0.000 2.324 126 Q HA 0.048 4.388 4.340 0.000 0.000 0.207 126 Q C 2.088 177.981 176.000 -0.177 0.000 0.928 126 Q CA 1.952 57.655 55.803 -0.166 0.000 0.890 126 Q CB 0.142 28.795 28.738 -0.142 0.000 1.001 126 Q HN 0.737 nan 8.270 nan 0.000 0.517 127 T N -4.696 109.735 114.554 -0.205 0.000 2.975 127 T HA 0.372 4.722 4.350 0.000 0.000 0.261 127 T C 1.240 175.800 174.700 -0.232 0.000 0.984 127 T CA 0.664 62.656 62.100 -0.180 0.000 0.911 127 T CB 0.834 69.627 68.868 -0.125 0.000 1.127 127 T HN 0.333 nan 8.240 nan 0.000 0.514 128 G N 1.785 110.345 108.800 -0.399 0.000 2.143 128 G HA2 -0.264 3.696 3.960 0.000 0.000 0.249 128 G HA3 -0.264 3.696 3.960 0.000 0.000 0.249 128 G C -0.128 174.639 174.900 -0.221 0.000 0.981 128 G CA 0.340 45.123 45.100 -0.528 0.000 0.665 128 G HN 0.859 nan 8.290 nan 0.000 0.528 129 K N 0.477 120.827 120.400 -0.084 0.000 2.201 129 K HA 0.585 4.905 4.320 0.000 0.000 0.278 129 K C 0.779 177.541 176.600 0.270 0.000 1.027 129 K CA 0.549 56.877 56.287 0.068 0.000 0.909 129 K CB 0.739 33.247 32.500 0.013 0.000 1.062 129 K HN 1.622 nan 8.250 nan 0.000 0.465 130 G N 2.335 111.292 108.800 0.262 0.000 2.603 130 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 130 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 130 G C -1.434 173.507 174.900 0.068 0.000 1.286 130 G CA -0.970 44.313 45.100 0.305 0.000 0.871 130 G HN 0.760 nan 8.290 nan 0.000 0.568 131 N N 1.656 120.145 118.700 -0.351 0.000 2.569 131 N HA 0.451 5.192 4.740 0.000 0.000 0.254 131 N C -2.014 172.843 175.510 -1.088 0.000 1.004 131 N CA -1.730 50.972 53.050 -0.580 0.000 0.904 131 N CB 2.454 40.683 38.487 -0.429 0.000 1.165 131 N HN 0.234 nan 8.380 nan 0.000 0.513 132 P HA -0.256 nan 4.420 nan 0.000 0.217 132 P C 1.347 178.275 177.300 -0.620 0.000 1.151 132 P CA 1.095 63.729 63.100 -0.777 0.000 0.849 132 P CB 0.267 31.535 31.700 -0.720 0.000 0.787 133 R N 0.572 120.767 120.500 -0.508 0.000 2.139 133 R HA -0.202 4.139 4.340 0.000 0.000 0.243 133 R C 1.686 177.787 176.300 -0.332 0.000 1.145 133 R CA 1.695 57.596 56.100 -0.332 0.000 0.976 133 R CB -0.394 29.753 30.300 -0.255 0.000 0.866 133 R HN 0.256 nan 8.270 nan 0.000 0.449 134 E N -0.987 118.887 120.200 -0.544 0.000 2.435 134 E HA -0.073 4.277 4.350 0.000 0.000 0.195 134 E C 0.660 177.105 176.600 -0.259 0.000 1.029 134 E CA 0.395 56.537 56.400 -0.429 0.000 0.865 134 E CB 0.223 29.625 29.700 -0.497 0.000 0.833 134 E HN 0.370 nan 8.360 nan 0.000 0.510 135 F N -0.022 119.840 119.950 -0.147 0.000 2.721 135 F HA 0.244 4.772 4.527 0.000 0.000 0.301 135 F C 0.532 176.264 175.800 -0.113 0.000 1.096 135 F CA -0.124 57.786 58.000 -0.151 0.000 1.308 135 F CB 0.103 38.963 39.000 -0.232 0.000 1.086 135 F HN -0.177 nan 8.300 nan 0.000 0.587 136 L N 1.940 123.186 121.223 0.038 0.000 2.272 136 L HA 0.367 4.707 4.340 0.000 0.000 0.289 136 L C 0.135 177.047 176.870 0.070 0.000 1.032 136 L CA -0.907 53.973 54.840 0.066 0.000 0.810 136 L CB 0.863 42.944 42.059 0.037 0.000 1.205 136 L HN -0.242 nan 8.230 nan 0.000 0.422 137 K N 3.545 123.991 120.400 0.077 0.000 2.295 137 K HA 0.287 4.607 4.320 0.000 0.000 0.270 137 K C 0.049 176.701 176.600 0.086 0.000 1.011 137 K CA -0.457 55.871 56.287 0.068 0.000 0.953 137 K CB 0.903 33.433 32.500 0.051 0.000 0.956 137 K HN 0.497 nan 8.250 nan 0.000 0.477 138 L N 3.403 124.696 121.223 0.117 0.000 2.781 138 L HA -0.300 4.041 4.340 0.000 0.000 0.308 138 L C 1.482 178.409 176.870 0.095 0.000 1.240 138 L CA 0.688 55.606 54.840 0.129 0.000 0.873 138 L CB -0.133 42.067 42.059 0.236 0.000 1.144 138 L HN 0.707 nan 8.230 nan 0.000 0.505 139 L N 0.713 121.976 121.223 0.066 0.000 2.614 139 L HA -0.364 3.976 4.340 0.000 0.000 0.448 139 L C 1.075 178.138 176.870 0.321 0.000 0.707 139 L CA 0.918 55.839 54.840 0.134 0.000 3.083 139 L CB -1.237 40.889 42.059 0.112 0.000 0.738 139 L HN 0.606 nan 8.230 nan 0.000 0.734 140 Y N 0.187 120.485 120.300 -0.003 0.000 2.490 140 Y HA 0.129 4.679 4.550 0.000 0.000 0.285 140 Y C -1.186 174.643 175.900 -0.120 0.000 1.117 140 Y CA -0.334 57.712 58.100 -0.090 0.000 1.262 140 Y CB -0.732 37.684 38.460 -0.074 0.000 1.043 140 Y HN 0.223 nan 8.280 nan 0.000 0.553 141 P HA 0.081 nan 4.420 nan 0.000 0.226 141 P C -0.119 177.164 177.300 -0.029 0.000 1.783 141 P CA 0.273 63.356 63.100 -0.029 0.000 0.980 141 P CB -0.466 31.219 31.700 -0.025 0.000 1.967 142 T N -3.474 111.046 114.554 -0.055 0.000 2.944 142 T HA 0.269 4.619 4.350 0.000 0.000 0.284 142 T C 0.945 175.640 174.700 -0.009 0.000 1.010 142 T CA -0.659 61.448 62.100 0.012 0.000 1.025 142 T CB 1.223 70.136 68.868 0.074 0.000 1.079 142 T HN -0.100 nan 8.240 nan 0.000 0.516 143 D N 0.744 121.179 120.400 0.058 0.000 2.144 143 D HA -0.078 4.563 4.640 0.000 0.000 0.199 143 D C 1.845 178.163 176.300 0.029 0.000 0.984 143 D CA 1.329 55.346 54.000 0.028 0.000 0.834 143 D CB -0.070 40.749 40.800 0.031 0.000 0.955 143 D HN 0.725 nan 8.370 nan 0.000 0.465 144 E N 0.560 120.818 120.200 0.097 0.000 2.038 144 E HA -0.105 4.246 4.350 0.000 0.000 0.195 144 E C 2.319 178.918 176.600 -0.001 0.000 1.000 144 E CA 0.656 57.142 56.400 0.143 0.000 0.803 144 E CB -0.182 29.709 29.700 0.317 0.000 0.750 144 E HN 0.333 nan 8.360 nan 0.000 0.448 145 I N 0.326 120.797 120.570 -0.166 0.000 2.286 145 I HA -0.181 3.989 4.170 0.000 0.000 0.245 145 I C 2.134 178.051 176.117 -0.334 0.000 1.104 145 I CA 0.799 61.885 61.300 -0.357 0.000 1.397 145 I CB -0.197 37.447 38.000 -0.592 0.000 1.072 145 I HN 0.081 nan 8.210 nan 0.000 0.417 146 I N 0.921 121.349 120.570 -0.236 0.000 2.361 146 I HA -0.197 3.973 4.170 0.000 0.000 0.251 146 I C 1.833 177.837 176.117 -0.188 0.000 1.133 146 I CA 0.261 61.433 61.300 -0.214 0.000 1.413 146 I CB -0.467 37.433 38.000 -0.168 0.000 1.073 146 I HN 0.154 nan 8.210 nan 0.000 0.424 150 E N 1.276 121.492 120.200 0.027 0.000 2.072 150 E HA -0.182 4.169 4.350 0.000 0.000 0.191 150 E C 0.735 177.400 176.600 0.109 0.000 0.985 150 E CA 1.396 57.872 56.400 0.126 0.000 0.801 150 E CB 0.073 29.838 29.700 0.108 0.000 0.750 150 E HN 0.410 nan 8.360 nan 0.000 0.452 154 D N 0.744 121.019 120.400 -0.208 0.000 2.097 154 D HA -0.161 4.480 4.640 0.000 0.000 0.195 154 D C 1.571 177.735 176.300 -0.226 0.000 0.989 154 D CA 1.390 55.289 54.000 -0.168 0.000 0.827 154 D CB -0.280 40.480 40.800 -0.068 0.000 0.966 154 D HN 0.276 nan 8.370 nan 0.000 0.456 155 Y N 1.818 121.800 120.300 -0.531 0.000 2.128 155 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 155 Y C 1.827 177.551 175.900 -0.293 0.000 1.154 155 Y CA 1.786 59.601 58.100 -0.476 0.000 1.149 155 Y CB -0.415 37.530 38.460 -0.858 0.000 0.976 155 Y HN -0.020 nan 8.280 nan 0.000 0.505 156 N N -0.422 118.174 118.700 -0.175 0.000 2.381 156 N HA -0.110 4.630 4.740 0.000 0.000 0.182 156 N C 1.657 177.052 175.510 -0.190 0.000 1.025 156 N CA 0.463 53.419 53.050 -0.157 0.000 0.888 156 N CB -0.185 38.231 38.487 -0.118 0.000 0.965 156 N HN 0.440 nan 8.380 nan 0.000 0.438 157 A N 0.417 123.118 122.820 -0.198 0.000 2.123 157 A HA -0.058 4.262 4.320 0.000 0.000 0.214 157 A C 0.661 178.148 177.584 -0.160 0.000 1.152 157 A CA 0.338 52.277 52.037 -0.164 0.000 0.728 157 A CB 0.139 19.051 19.000 -0.146 0.000 0.814 157 A HN 0.115 nan 8.150 nan 0.000 0.464 158 D N 0.625 120.897 120.400 -0.214 0.000 2.344 158 D HA 0.144 4.784 4.640 0.000 0.000 0.253 158 D C -1.344 174.844 176.300 -0.187 0.000 1.255 158 D CA -2.118 51.762 54.000 -0.200 0.000 0.894 158 D CB 1.122 41.763 40.800 -0.266 0.000 1.067 158 D HN 0.130 nan 8.370 nan 0.000 0.492 159 P HA -0.153 nan 4.420 nan 0.000 0.223 159 P C 1.232 178.472 177.300 -0.100 0.000 1.144 159 P CA 0.537 63.577 63.100 -0.102 0.000 0.783 159 P CB 0.354 32.010 31.700 -0.073 0.000 0.771 160 S N -0.473 115.159 115.700 -0.113 0.000 2.453 160 S HA -0.030 4.440 4.470 0.000 0.000 0.231 160 S C 0.983 175.512 174.600 -0.118 0.000 1.005 160 S CA 0.214 58.355 58.200 -0.097 0.000 0.949 160 S CB -0.862 62.286 63.200 -0.087 0.000 0.774 160 S HN 0.083 nan 8.310 nan 0.000 0.510 161 N N 2.475 121.059 118.700 -0.193 0.000 2.521 161 N HA 0.147 4.887 4.740 0.000 0.000 0.236 161 N C 0.799 176.239 175.510 -0.116 0.000 1.067 161 N CA -0.103 52.821 53.050 -0.210 0.000 0.939 161 N CB 1.383 39.562 38.487 -0.514 0.000 1.201 161 N HN 0.622 nan 8.380 nan 0.000 0.511 162 K N 0.324 120.691 120.400 -0.056 0.000 2.155 162 K HA 0.026 4.346 4.320 0.000 0.000 0.203 162 K C 0.024 176.620 176.600 -0.007 0.000 1.052 162 K CA 0.696 56.965 56.287 -0.030 0.000 0.948 162 K CB 0.226 32.715 32.500 -0.017 0.000 0.728 162 K HN -0.027 nan 8.250 nan 0.000 0.448 163 K N 2.573 122.983 120.400 0.017 0.000 2.268 163 K HA 0.219 4.539 4.320 0.000 0.000 0.276 163 K C -0.512 176.132 176.600 0.074 0.000 1.080 163 K CA -0.257 56.054 56.287 0.040 0.000 0.910 163 K CB 1.240 33.768 32.500 0.047 0.000 1.163 163 K HN 0.012 nan 8.250 nan 0.000 0.465 164 K N 2.420 122.843 120.400 0.038 0.000 2.154 164 K HA 0.345 4.666 4.320 0.000 0.000 0.264 164 K C 0.811 177.428 176.600 0.029 0.000 1.008 164 K CA -0.640 55.673 56.287 0.044 0.000 0.937 164 K CB 1.070 33.560 32.500 -0.016 0.000 1.002 164 K HN 0.455 nan 8.250 nan 0.000 0.469 165 I N 2.798 123.395 120.570 0.044 0.000 2.588 165 I HA -0.054 4.116 4.170 0.000 0.000 0.283 165 I C 0.700 176.800 176.117 -0.028 0.000 1.119 165 I CA 0.056 61.353 61.300 -0.005 0.000 1.419 165 I CB 0.427 38.394 38.000 -0.056 0.000 1.394 165 I HN 0.105 nan 8.210 nan 0.000 0.562 166 Q N 5.642 125.416 119.800 -0.044 0.000 2.293 166 Q HA 0.391 4.731 4.340 0.000 0.000 0.261 166 Q C -1.015 175.036 176.000 0.085 0.000 0.960 166 Q CA -0.654 55.103 55.803 -0.076 0.000 0.882 166 Q CB 2.400 30.929 28.738 -0.349 0.000 1.275 166 Q HN 0.420 nan 8.270 nan 0.000 0.445 167 F N 3.136 123.080 119.950 -0.009 0.000 2.415 167 F HA 0.469 4.996 4.527 0.001 0.000 0.348 167 F C -0.843 174.971 175.800 0.022 0.000 1.119 167 F CA -0.980 57.060 58.000 0.066 0.000 1.069 167 F CB 0.631 39.629 39.000 -0.003 0.000 1.124 167 F HN 0.382 nan 8.300 nan 0.000 0.472 168 I N 4.835 125.440 120.570 0.057 0.000 2.436 168 I HA 0.428 4.598 4.170 0.000 0.000 0.289 168 I C 0.227 176.366 176.117 0.036 0.000 1.010 168 I CA -0.489 60.891 61.300 0.132 0.000 1.098 168 I CB 1.977 40.134 38.000 0.261 0.000 1.266 168 I HN 0.709 nan 8.210 nan 0.000 0.434 169 G N 5.904 114.693 108.800 -0.018 0.000 2.393 169 G HA2 0.462 4.423 3.960 0.000 0.000 0.311 169 G HA3 0.462 4.423 3.960 0.000 0.000 0.311 169 G C 0.694 175.677 174.900 0.139 0.000 1.067 169 G CA -0.338 44.804 45.100 0.070 0.000 1.000 169 G HN 0.682 nan 8.290 nan 0.000 0.422 170 L N 1.473 122.815 121.223 0.198 0.000 2.156 170 L HA 0.046 4.386 4.340 0.000 0.000 0.208 170 L C 1.273 178.380 176.870 0.396 0.000 1.095 170 L CA 0.399 55.438 54.840 0.332 0.000 0.770 170 L CB -0.135 42.063 42.059 0.231 0.000 0.914 170 L HN 0.341 nan 8.230 nan 0.000 0.439 171 D N -0.018 120.542 120.400 0.266 0.000 2.360 171 D HA 0.221 4.861 4.640 0.000 0.000 0.242 171 D C 0.116 176.598 176.300 0.303 0.000 1.184 171 D CA 0.256 54.406 54.000 0.250 0.000 0.930 171 D CB 1.429 42.361 40.800 0.220 0.000 1.161 171 D HN -0.042 nan 8.370 nan 0.000 0.447 172 L N 2.198 123.613 121.223 0.320 0.000 3.186 172 L HA 0.210 4.550 4.340 0.000 0.000 0.317 172 L C 1.280 178.419 176.870 0.448 0.000 1.296 172 L CA -0.132 54.932 54.840 0.372 0.000 0.870 172 L CB 0.551 42.830 42.059 0.367 0.000 1.302 172 L HN 0.114 nan 8.230 nan 0.000 0.590 173 K N 0.888 121.491 120.400 0.339 0.000 2.487 173 K HA 0.400 4.720 4.320 0.000 0.000 0.192 173 K C 0.515 177.312 176.600 0.328 0.000 1.027 173 K CA 0.232 56.702 56.287 0.305 0.000 1.054 173 K CB 0.664 33.285 32.500 0.202 0.000 0.824 173 K HN 0.353 nan 8.250 nan 0.000 0.510 174 A N 0.751 123.720 122.820 0.248 0.000 2.590 174 A HA 0.505 4.825 4.320 0.000 0.000 0.294 174 A C -1.880 175.591 177.584 -0.190 0.000 1.046 174 A CA -0.821 51.242 52.037 0.043 0.000 0.684 174 A CB 0.931 19.972 19.000 0.068 0.000 1.279 174 A HN 0.087 nan 8.150 nan 0.000 0.415 175 L N 3.076 124.075 121.223 -0.374 0.000 2.342 175 L HA 0.383 4.723 4.340 0.000 0.000 0.276 175 L C -0.484 176.311 176.870 -0.125 0.000 0.997 175 L CA -0.871 53.750 54.840 -0.365 0.000 0.838 175 L CB 1.665 43.326 42.059 -0.663 0.000 1.224 175 L HN 0.929 nan 8.230 nan 0.000 0.416 176 D N 1.853 122.208 120.400 -0.076 0.000 2.377 176 D HA -0.032 4.608 4.640 0.000 0.000 0.245 176 D C 0.658 177.006 176.300 0.081 0.000 1.196 176 D CA -0.455 53.546 54.000 0.002 0.000 0.962 176 D CB 1.371 42.161 40.800 -0.017 0.000 1.127 176 D HN 0.389 nan 8.370 nan 0.000 0.471 177 Q N 0.968 120.826 119.800 0.096 0.000 2.170 177 Q HA -0.038 4.303 4.340 0.000 0.000 0.203 177 Q C 2.067 178.130 176.000 0.105 0.000 0.976 177 Q CA 2.184 58.072 55.803 0.141 0.000 0.858 177 Q CB -0.915 27.852 28.738 0.050 0.000 0.907 177 Q HN 0.758 nan 8.270 nan 0.000 0.433 178 G N -0.861 107.955 108.800 0.026 0.000 2.450 178 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 178 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 178 G C 1.548 176.433 174.900 -0.025 0.000 1.130 178 G CA 0.974 46.065 45.100 -0.016 0.000 0.760 178 G HN 0.413 nan 8.290 nan 0.000 0.557 179 S N 0.535 116.194 115.700 -0.069 0.000 2.355 179 S HA -0.020 4.450 4.470 0.000 0.000 0.222 179 S C 1.977 176.441 174.600 -0.227 0.000 1.031 179 S CA 0.962 59.068 58.200 -0.156 0.000 0.993 179 S CB -0.383 62.636 63.200 -0.302 0.000 0.859 179 S HN 0.335 nan 8.310 nan 0.000 0.453 180 F N 2.319 122.183 119.950 -0.143 0.000 2.171 180 F HA -0.067 4.460 4.527 0.001 0.000 0.300 180 F C 2.233 178.032 175.800 -0.002 0.000 1.090 180 F CA 0.852 58.744 58.000 -0.180 0.000 1.293 180 F CB -0.724 38.138 39.000 -0.230 0.000 1.013 180 F HN 0.132 nan 8.300 nan 0.000 0.486 181 N N 0.067 118.875 118.700 0.179 0.000 2.244 181 N HA -0.144 4.597 4.740 0.000 0.000 0.183 181 N C 1.716 177.303 175.510 0.128 0.000 1.016 181 N CA 0.797 53.931 53.050 0.140 0.000 0.866 181 N CB -0.258 38.283 38.487 0.090 0.000 0.980 181 N HN 0.041 nan 8.380 nan 0.000 0.430 182 K N 0.513 120.970 120.400 0.095 0.000 2.032 182 K HA -0.028 4.292 4.320 0.000 0.000 0.209 182 K C 1.572 178.280 176.600 0.180 0.000 1.048 182 K CA 0.971 57.324 56.287 0.110 0.000 0.927 182 K CB -0.392 32.158 32.500 0.083 0.000 0.712 182 K HN -0.042 nan 8.250 nan 0.000 0.441 183 V N 0.923 120.947 119.914 0.183 0.000 2.283 183 V HA -0.212 3.908 4.120 0.000 0.000 0.243 183 V C 2.276 178.557 176.094 0.311 0.000 1.039 183 V CA 1.498 63.953 62.300 0.259 0.000 1.016 183 V CB -0.459 31.555 31.823 0.318 0.000 0.650 183 V HN 0.251 nan 8.190 nan 0.000 0.449 184 I N 0.615 121.360 120.570 0.291 0.000 2.163 184 I HA -0.245 3.926 4.170 0.000 0.000 0.243 184 I C 2.349 178.575 176.117 0.181 0.000 1.085 184 I CA 1.860 63.300 61.300 0.234 0.000 1.347 184 I CB -1.367 36.762 38.000 0.216 0.000 1.044 184 I HN 0.355 nan 8.210 nan 0.000 0.408 185 D N -0.067 120.439 120.400 0.178 0.000 2.123 185 D HA -0.250 4.390 4.640 0.000 0.000 0.196 185 D C 2.097 178.504 176.300 0.179 0.000 0.992 185 D CA 1.293 55.380 54.000 0.146 0.000 0.833 185 D CB -0.557 40.326 40.800 0.137 0.000 0.954 185 D HN 0.409 nan 8.370 nan 0.000 0.455 186 Y N 1.560 121.956 120.300 0.159 0.000 2.145 186 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 186 Y C 2.191 178.221 175.900 0.217 0.000 1.145 186 Y CA 1.194 59.431 58.100 0.229 0.000 1.148 186 Y CB -0.429 38.169 38.460 0.230 0.000 0.981 186 Y HN -0.188 nan 8.280 nan 0.000 0.507 187 V N 1.148 121.112 119.914 0.083 0.000 2.343 187 V HA -0.308 3.812 4.120 0.000 0.000 0.247 187 V C 2.552 178.604 176.094 -0.070 0.000 1.051 187 V CA 2.311 64.599 62.300 -0.021 0.000 1.036 187 V CB -0.789 31.095 31.823 0.103 0.000 0.654 187 V HN 0.380 nan 8.190 nan 0.000 0.451 188 R N -0.470 120.019 120.500 -0.020 0.000 2.120 188 R HA -0.169 4.171 4.340 0.000 0.000 0.234 188 R C 2.151 178.394 176.300 -0.096 0.000 1.123 188 R CA 1.647 57.726 56.100 -0.035 0.000 0.975 188 R CB -0.161 30.139 30.300 -0.001 0.000 0.866 188 R HN 0.467 nan 8.270 nan 0.000 0.446 189 L N -0.782 120.347 121.223 -0.156 0.000 2.145 189 L HA 0.012 4.352 4.340 0.000 0.000 0.201 189 L C 1.667 178.267 176.870 -0.451 0.000 1.075 189 L CA 1.673 56.339 54.840 -0.290 0.000 0.773 189 L CB -0.194 41.674 42.059 -0.318 0.000 0.936 189 L HN 0.182 nan 8.230 nan 0.000 0.451 190 H N -0.198 118.683 119.070 -0.316 0.000 2.557 190 H HA 0.317 4.874 4.556 0.000 0.000 0.281 190 H C 0.284 175.463 175.328 -0.248 0.000 0.990 190 H CA 0.280 56.131 56.048 -0.329 0.000 1.278 190 H CB 0.516 29.941 29.762 -0.562 0.000 1.451 190 H HN 0.260 nan 8.280 nan 0.000 0.516 191 R N 1.772 122.182 120.500 -0.149 0.000 2.835 191 R HA 0.171 4.512 4.340 0.000 0.000 0.290 191 R C -2.114 174.160 176.300 -0.044 0.000 1.410 191 R CA -1.320 54.745 56.100 -0.059 0.000 1.590 191 R CB 1.016 31.311 30.300 -0.008 0.000 1.288 191 R HN 0.151 nan 8.270 nan 0.000 0.637 192 P HA -0.166 nan 4.420 nan 0.000 0.218 192 P C -0.049 177.240 177.300 -0.019 0.000 1.146 192 P CA 1.246 64.325 63.100 -0.036 0.000 0.813 192 P CB 0.388 32.063 31.700 -0.043 0.000 0.778 193 D N -0.697 119.695 120.400 -0.013 0.000 2.347 193 D HA 0.014 4.654 4.640 0.000 0.000 0.215 193 D C 1.689 177.988 176.300 -0.002 0.000 0.976 193 D CA 0.694 54.690 54.000 -0.006 0.000 0.884 193 D CB -0.318 40.480 40.800 -0.004 0.000 0.915 193 D HN 0.264 nan 8.370 nan 0.000 0.526 194 L N -0.361 120.862 121.223 0.001 0.000 2.664 194 L HA 0.165 4.506 4.340 0.000 0.000 0.233 194 L C 1.609 178.479 176.870 -0.001 0.000 1.113 194 L CA -0.130 54.712 54.840 0.003 0.000 0.896 194 L CB 0.127 42.196 42.059 0.017 0.000 1.163 194 L HN 0.036 nan 8.230 nan 0.000 0.497 195 L N 1.447 122.670 121.223 0.001 0.000 2.021 195 L HA -0.238 4.103 4.340 0.000 0.000 0.215 195 L C 2.684 179.555 176.870 0.002 0.000 1.074 195 L CA 2.350 57.194 54.840 0.006 0.000 0.760 195 L CB -0.651 41.411 42.059 0.005 0.000 0.889 195 L HN 0.227 nan 8.230 nan 0.000 0.433 196 A N -0.887 121.932 122.820 -0.000 0.000 1.865 196 A HA -0.318 4.002 4.320 0.000 0.000 0.217 196 A C 2.349 179.929 177.584 -0.007 0.000 1.191 196 A CA 2.063 54.100 52.037 -0.000 0.000 0.623 196 A CB -0.866 18.134 19.000 0.000 0.000 0.826 196 A HN 0.657 nan 8.150 nan 0.000 0.444 197 E N -0.408 119.783 120.200 -0.014 0.000 2.072 197 E HA -0.123 4.227 4.350 0.000 0.000 0.191 197 E C 1.876 178.438 176.600 -0.064 0.000 0.985 197 E CA 1.409 57.793 56.400 -0.027 0.000 0.801 197 E CB -0.138 29.549 29.700 -0.022 0.000 0.750 197 E HN 0.316 nan 8.360 nan 0.000 0.452 198 V N 1.456 121.321 119.914 -0.081 0.000 2.295 198 V HA -0.248 3.872 4.120 0.000 0.000 0.246 198 V C 2.158 178.149 176.094 -0.171 0.000 1.049 198 V CA 2.217 64.407 62.300 -0.184 0.000 1.024 198 V CB -0.573 31.178 31.823 -0.119 0.000 0.648 198 V HN 0.303 nan 8.190 nan 0.000 0.447 199 E N -0.172 120.007 120.200 -0.034 0.000 2.110 199 E HA -0.288 4.062 4.350 0.000 0.000 0.193 199 E C 2.217 178.835 176.600 0.030 0.000 0.988 199 E CA 1.427 57.846 56.400 0.033 0.000 0.804 199 E CB -0.096 29.628 29.700 0.040 0.000 0.745 199 E HN 0.622 nan 8.360 nan 0.000 0.458 200 E N 1.414 121.618 120.200 0.006 0.000 2.077 200 E HA -0.177 4.173 4.350 0.000 0.000 0.193 200 E C 1.461 178.087 176.600 0.043 0.000 0.989 200 E CA 1.600 58.014 56.400 0.025 0.000 0.800 200 E CB -0.133 29.577 29.700 0.016 0.000 0.746 200 E HN 0.165 nan 8.360 nan 0.000 0.452 201 N N -1.380 117.315 118.700 -0.008 0.000 2.309 201 N HA -0.116 4.624 4.740 0.000 0.000 0.182 201 N C 0.725 176.333 175.510 0.162 0.000 1.018 201 N CA 0.959 54.024 53.050 0.025 0.000 0.876 201 N CB -0.033 38.394 38.487 -0.099 0.000 0.972 201 N HN 0.205 nan 8.380 nan 0.000 0.434 202 Y N 0.465 120.797 120.300 0.053 0.000 2.497 202 Y HA 0.232 4.782 4.550 0.000 0.000 0.265 202 Y C 1.895 177.690 175.900 -0.176 0.000 1.111 202 Y CA -0.228 57.859 58.100 -0.022 0.000 1.288 202 Y CB -0.262 38.233 38.460 0.058 0.000 1.082 202 Y HN -0.062 nan 8.280 nan 0.000 0.536 203 K N 0.718 121.158 120.400 0.066 0.000 2.015 203 K HA -0.231 4.090 4.320 0.000 0.000 0.216 203 K C 1.742 178.309 176.600 -0.055 0.000 1.052 203 K CA 2.161 58.439 56.287 -0.014 0.000 0.937 203 K CB 0.113 32.631 32.500 0.030 0.000 0.719 203 K HN 0.127 nan 8.250 nan 0.000 0.446 204 E N 0.632 120.859 120.200 0.043 0.000 2.046 204 E HA -0.164 4.186 4.350 0.000 0.000 0.190 204 E C 2.089 178.641 176.600 -0.079 0.000 0.982 204 E CA 0.724 57.200 56.400 0.127 0.000 0.800 204 E CB -0.404 29.534 29.700 0.396 0.000 0.756 204 E HN 0.273 nan 8.360 nan 0.000 0.449 205 L N 2.012 122.963 121.223 -0.452 0.000 2.021 205 L HA -0.214 4.126 4.340 0.000 0.000 0.215 205 L C 2.259 178.886 176.870 -0.406 0.000 1.074 205 L CA 2.552 56.916 54.840 -0.794 0.000 0.760 205 L CB -0.999 40.781 42.059 -0.465 0.000 0.889 205 L HN 0.100 nan 8.230 nan 0.000 0.433 206 S N -2.500 112.801 115.700 -0.664 0.000 2.528 206 S HA -0.113 4.357 4.470 0.000 0.000 0.244 206 S C 1.792 176.105 174.600 -0.478 0.000 0.982 206 S CA 1.175 58.768 58.200 -1.013 0.000 0.953 206 S CB -0.669 61.655 63.200 -1.460 0.000 0.754 206 S HN 0.502 nan 8.310 nan 0.000 0.529 207 S N 0.035 115.512 115.700 -0.372 0.000 2.548 207 S HA 0.392 4.863 4.470 0.000 0.000 0.215 207 S C 0.245 174.477 174.600 -0.613 0.000 0.976 207 S CA -0.182 57.728 58.200 -0.484 0.000 0.908 207 S CB -0.170 62.661 63.200 -0.616 0.000 0.781 207 S HN 0.664 nan 8.310 nan 0.000 0.519 208 F N 0.863 120.788 119.950 -0.042 0.000 2.688 208 F HA 0.190 4.717 4.527 0.000 0.000 0.310 208 F C 1.775 177.742 175.800 0.278 0.000 1.098 208 F CA -0.100 57.962 58.000 0.104 0.000 1.228 208 F CB 0.220 39.278 39.000 0.096 0.000 1.042 208 F HN 0.092 nan 8.300 nan 0.000 0.557 209 T N -3.630 111.077 114.554 0.255 0.000 3.145 209 T HA 0.195 4.546 4.350 0.000 0.000 0.255 209 T C 2.059 176.788 174.700 0.049 0.000 1.039 209 T CA 0.488 62.665 62.100 0.129 0.000 0.928 209 T CB 0.081 68.849 68.868 -0.167 0.000 1.029 209 T HN 0.242 nan 8.240 nan 0.000 0.554 210 G N 1.754 110.615 108.800 0.101 0.000 2.479 210 G HA2 0.178 4.139 3.960 0.000 0.000 0.220 210 G HA3 0.178 4.139 3.960 0.000 0.000 0.220 210 G C 0.570 175.540 174.900 0.117 0.000 1.115 210 G CA 0.669 45.814 45.100 0.074 0.000 0.757 210 G HN 0.986 nan 8.290 nan 0.000 0.560 211 S N -2.120 113.704 115.700 0.208 0.000 2.595 211 S HA 0.407 4.877 4.470 0.000 0.000 0.270 211 S C 0.543 175.347 174.600 0.341 0.000 1.145 211 S CA -0.757 57.583 58.200 0.234 0.000 0.825 211 S CB 0.608 63.904 63.200 0.160 0.000 1.107 211 S HN -0.181 nan 8.310 nan 0.000 0.461 212 I N 1.379 122.121 120.570 0.288 0.000 2.226 212 I HA -0.159 4.012 4.170 0.000 0.000 0.245 212 I C 2.834 179.086 176.117 0.225 0.000 1.100 212 I CA 2.015 63.455 61.300 0.233 0.000 1.374 212 I CB -1.487 36.586 38.000 0.120 0.000 1.057 212 I HN 0.966 nan 8.210 nan 0.000 0.413 213 Q N 1.239 121.146 119.800 0.178 0.000 2.077 213 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 213 Q C 2.110 178.215 176.000 0.174 0.000 0.989 213 Q CA 2.575 58.466 55.803 0.147 0.000 0.853 213 Q CB -0.021 28.783 28.738 0.110 0.000 0.907 213 Q HN 0.727 nan 8.270 nan 0.000 0.418 214 E N -1.270 119.058 120.200 0.214 0.000 2.152 214 E HA -0.154 4.196 4.350 0.000 0.000 0.192 214 E C 0.571 177.354 176.600 0.305 0.000 0.983 214 E CA 0.122 56.663 56.400 0.235 0.000 0.818 214 E CB -0.375 29.461 29.700 0.227 0.000 0.758 214 E HN 0.368 nan 8.360 nan 0.000 0.467 218 L N 2.801 123.939 121.223 -0.142 0.000 2.452 218 L HA 0.143 4.483 4.340 0.000 0.000 0.267 218 L C 1.068 177.827 176.870 -0.185 0.000 1.188 218 L CA 0.033 54.721 54.840 -0.253 0.000 0.821 218 L CB 0.475 42.264 42.059 -0.450 0.000 1.102 218 L HN 0.172 nan 8.230 nan 0.000 0.470 219 T N -1.165 113.274 114.554 -0.192 0.000 2.813 219 T HA 0.165 4.515 4.350 0.000 0.000 0.297 219 T C -1.882 172.729 174.700 -0.148 0.000 1.036 219 T CA -1.500 60.515 62.100 -0.141 0.000 1.044 219 T CB 0.932 69.720 68.868 -0.134 0.000 0.993 219 T HN 0.369 nan 8.240 nan 0.000 0.535 220 P HA -0.080 nan 4.420 nan 0.000 0.216 220 P C 1.574 178.805 177.300 -0.115 0.000 1.150 220 P CA 1.075 64.125 63.100 -0.084 0.000 0.837 220 P CB 0.064 31.730 31.700 -0.056 0.000 0.786 221 K N 0.030 120.350 120.400 -0.133 0.000 2.032 221 K HA -0.146 4.175 4.320 0.000 0.000 0.209 221 K C 1.958 178.406 176.600 -0.254 0.000 1.048 221 K CA 1.391 57.584 56.287 -0.156 0.000 0.927 221 K CB -0.687 31.730 32.500 -0.139 0.000 0.712 221 K HN 0.073 nan 8.250 nan 0.000 0.441 222 L N 0.725 121.733 121.223 -0.358 0.000 2.141 222 L HA -0.146 4.194 4.340 0.000 0.000 0.209 222 L C 2.410 178.869 176.870 -0.684 0.000 1.094 222 L CA 1.216 55.651 54.840 -0.674 0.000 0.763 222 L CB -0.240 41.375 42.059 -0.740 0.000 0.908 222 L HN 0.174 nan 8.230 nan 0.000 0.437 223 K N -0.327 119.879 120.400 -0.322 0.000 2.025 223 K HA -0.147 4.173 4.320 0.000 0.000 0.207 223 K C 2.073 178.680 176.600 0.012 0.000 1.049 223 K CA 1.027 57.274 56.287 -0.067 0.000 0.933 223 K CB -0.060 32.439 32.500 -0.002 0.000 0.714 223 K HN 0.201 nan 8.250 nan 0.000 0.438 224 E N 1.148 121.315 120.200 -0.054 0.000 2.085 224 E HA -0.216 4.134 4.350 0.000 0.000 0.194 224 E C 1.950 178.544 176.600 -0.011 0.000 0.994 224 E CA 1.176 57.566 56.400 -0.017 0.000 0.801 224 E CB -0.063 29.613 29.700 -0.041 0.000 0.743 224 E HN 0.264 nan 8.360 nan 0.000 0.453 225 K N -0.029 120.307 120.400 -0.107 0.000 2.026 225 K HA -0.138 4.182 4.320 0.000 0.000 0.208 225 K C 2.083 178.728 176.600 0.077 0.000 1.048 225 K CA 1.204 57.433 56.287 -0.096 0.000 0.929 225 K CB -0.161 32.176 32.500 -0.271 0.000 0.713 225 K HN -0.042 nan 8.250 nan 0.000 0.439 226 F N 1.707 121.711 119.950 0.091 0.000 2.186 226 F HA -0.084 4.443 4.527 0.000 0.000 0.299 226 F C 2.354 178.269 175.800 0.192 0.000 1.090 226 F CA 1.107 59.211 58.000 0.174 0.000 1.307 226 F CB -0.696 38.459 39.000 0.258 0.000 1.019 226 F HN 0.116 nan 8.300 nan 0.000 0.489 227 K N 0.561 121.166 120.400 0.342 0.000 2.057 227 K HA -0.123 4.197 4.320 0.000 0.000 0.206 227 K C 2.264 178.963 176.600 0.164 0.000 1.050 227 K CA 1.230 57.653 56.287 0.226 0.000 0.935 227 K CB -0.251 32.343 32.500 0.157 0.000 0.715 227 K HN 0.146 nan 8.250 nan 0.000 0.439 228 A N 1.657 124.559 122.820 0.138 0.000 1.877 228 A HA -0.198 4.122 4.320 0.000 0.000 0.216 228 A C 1.798 179.450 177.584 0.114 0.000 1.186 228 A CA 1.884 53.979 52.037 0.097 0.000 0.620 228 A CB -0.747 18.293 19.000 0.066 0.000 0.822 228 A HN 0.415 nan 8.150 nan 0.000 0.443 229 N N 0.514 119.315 118.700 0.169 0.000 2.104 229 N HA -0.099 4.641 4.740 0.000 0.000 0.190 229 N C 1.806 177.418 175.510 0.170 0.000 1.024 229 N CA 1.709 54.861 53.050 0.170 0.000 0.853 229 N CB -0.581 38.061 38.487 0.260 0.000 1.008 229 N HN 0.480 nan 8.380 nan 0.000 0.424 230 A N 0.759 123.723 122.820 0.239 0.000 1.898 230 A HA -0.149 4.171 4.320 0.000 0.000 0.216 230 A C 2.144 179.807 177.584 0.132 0.000 1.181 230 A CA 1.598 53.789 52.037 0.256 0.000 0.620 230 A CB -0.592 18.548 19.000 0.234 0.000 0.819 230 A HN 0.443 nan 8.150 nan 0.000 0.442 231 E N -0.291 119.963 120.200 0.090 0.000 2.110 231 E HA -0.220 4.130 4.350 0.000 0.000 0.193 231 E C 2.232 178.849 176.600 0.030 0.000 0.988 231 E CA 1.066 57.490 56.400 0.041 0.000 0.804 231 E CB -0.153 29.568 29.700 0.035 0.000 0.745 231 E HN 0.579 nan 8.360 nan 0.000 0.458 232 R N 0.145 120.666 120.500 0.036 0.000 2.080 232 R HA -0.143 4.197 4.340 0.000 0.000 0.236 232 R C 2.240 178.536 176.300 -0.006 0.000 1.137 232 R CA 1.772 57.880 56.100 0.014 0.000 0.943 232 R CB -0.232 30.076 30.300 0.013 0.000 0.846 232 R HN 0.146 nan 8.270 nan 0.000 0.431 233 V N 1.031 120.927 119.914 -0.029 0.000 2.427 233 V HA -0.194 3.926 4.120 0.000 0.000 0.248 233 V C 2.509 178.604 176.094 0.002 0.000 1.051 233 V CA 1.798 64.059 62.300 -0.066 0.000 1.048 233 V CB -0.763 30.923 31.823 -0.229 0.000 0.666 233 V HN 0.526 nan 8.190 nan 0.000 0.456 234 A N 0.015 122.844 122.820 0.016 0.000 1.902 234 A HA -0.192 4.128 4.320 0.000 0.000 0.217 234 A C 2.382 179.966 177.584 0.001 0.000 1.181 234 A CA 1.436 53.470 52.037 -0.006 0.000 0.623 234 A CB -0.432 18.545 19.000 -0.039 0.000 0.818 234 A HN 0.397 nan 8.150 nan 0.000 0.443 235 R N -0.298 120.206 120.500 0.006 0.000 2.083 235 R HA -0.075 4.265 4.340 0.000 0.000 0.237 235 R C 2.042 178.361 176.300 0.031 0.000 1.137 235 R CA 1.388 57.496 56.100 0.014 0.000 0.951 235 R CB -1.114 29.192 30.300 0.010 0.000 0.851 235 R HN 0.596 nan 8.270 nan 0.000 0.434 236 L N 0.666 121.908 121.223 0.032 0.000 2.261 236 L HA -0.133 4.207 4.340 0.000 0.000 0.216 236 L C 1.811 178.738 176.870 0.096 0.000 1.114 236 L CA 0.987 55.856 54.840 0.049 0.000 0.777 236 L CB -0.222 41.856 42.059 0.032 0.000 0.910 236 L HN 0.104 nan 8.230 nan 0.000 0.440 237 L N -1.141 120.147 121.223 0.107 0.000 2.857 237 L HA 0.079 4.419 4.340 0.000 0.000 0.249 237 L C 1.922 178.910 176.870 0.197 0.000 1.172 237 L CA -0.041 54.913 54.840 0.190 0.000 0.980 237 L CB -0.003 42.149 42.059 0.155 0.000 1.299 237 L HN 0.086 nan 8.230 nan 0.000 0.535 238 K N 0.473 120.945 120.400 0.120 0.000 2.365 238 K HA -0.096 4.224 4.320 0.000 0.000 0.199 238 K C -0.377 176.317 176.600 0.156 0.000 1.045 238 K CA 0.457 56.808 56.287 0.107 0.000 0.962 238 K CB 0.240 32.768 32.500 0.048 0.000 0.759 238 K HN 0.101 nan 8.250 nan 0.000 0.469 239 D N 0.889 121.375 120.400 0.144 0.000 2.848 239 D HA -0.154 4.486 4.640 0.000 0.000 0.245 239 D C -0.735 175.590 176.300 0.041 0.000 1.122 239 D CA 1.171 55.213 54.000 0.070 0.000 0.769 239 D CB -0.683 40.136 40.800 0.031 0.000 1.025 239 D HN 0.598 nan 8.370 nan 0.000 0.423 253 Y N 3.030 123.231 120.300 -0.166 0.000 2.128 253 Y HA -0.225 4.326 4.550 0.000 0.000 0.284 253 Y C 2.075 177.806 175.900 -0.283 0.000 1.154 253 Y CA 1.821 59.599 58.100 -0.537 0.000 1.149 253 Y CB 0.051 38.327 38.460 -0.308 0.000 0.976 253 Y HN -0.011 nan 8.280 nan 0.000 0.505 254 I N -0.412 120.003 120.570 -0.258 0.000 2.118 254 I HA -0.368 3.802 4.170 0.000 0.000 0.241 254 I C 2.087 178.057 176.117 -0.245 0.000 1.070 254 I CA 1.727 62.836 61.300 -0.318 0.000 1.327 254 I CB -1.735 36.135 38.000 -0.217 0.000 1.034 254 I HN 0.457 nan 8.210 nan 0.000 0.405 255 W N 0.690 122.007 121.300 0.028 0.000 2.467 255 W HA -0.003 4.658 4.660 0.000 0.000 0.275 255 W C 2.704 179.198 176.519 -0.041 0.000 1.239 255 W CA 1.066 58.474 57.345 0.104 0.000 1.266 255 W CB -0.336 29.208 29.460 0.140 0.000 1.112 255 W HN 0.082 nan 8.180 nan 0.000 0.576 256 A N 0.514 123.323 122.820 -0.019 0.000 1.873 256 A HA -0.194 4.126 4.320 0.000 0.000 0.215 256 A C 1.959 179.413 177.584 -0.215 0.000 1.186 256 A CA 1.816 53.785 52.037 -0.112 0.000 0.616 256 A CB -0.786 18.021 19.000 -0.321 0.000 0.823 256 A HN 0.275 nan 8.150 nan 0.000 0.442 257 K N -0.163 119.961 120.400 -0.459 0.000 2.057 257 K HA -0.106 4.214 4.320 0.000 0.000 0.207 257 K C 2.122 178.507 176.600 -0.359 0.000 1.049 257 K CA 1.348 57.375 56.287 -0.432 0.000 0.931 257 K CB -0.356 31.732 32.500 -0.686 0.000 0.714 257 K HN 0.333 nan 8.250 nan 0.000 0.440 258 A N 0.560 123.151 122.820 -0.381 0.000 1.902 258 A HA -0.130 4.191 4.320 0.000 0.000 0.217 258 A C 2.166 179.323 177.584 -0.712 0.000 1.181 258 A CA 2.160 53.816 52.037 -0.635 0.000 0.623 258 A CB -0.968 17.559 19.000 -0.789 0.000 0.818 258 A HN 0.468 nan 8.150 nan 0.000 0.443 259 T N 0.245 114.608 114.554 -0.318 0.000 2.777 259 T HA 0.025 4.376 4.350 0.000 0.000 0.266 259 T C 2.231 176.655 174.700 -0.460 0.000 1.040 259 T CA 1.437 63.302 62.100 -0.392 0.000 1.141 259 T CB -0.437 68.466 68.868 0.059 0.000 0.868 259 T HN 0.590 nan 8.240 nan 0.000 0.444 260 A N 1.269 123.931 122.820 -0.262 0.000 1.940 260 A HA -0.097 4.223 4.320 0.000 0.000 0.219 260 A C 2.592 180.033 177.584 -0.239 0.000 1.176 260 A CA 1.881 53.833 52.037 -0.141 0.000 0.631 260 A CB -0.811 18.178 19.000 -0.018 0.000 0.814 260 A HN 0.427 nan 8.150 nan 0.000 0.446 261 S N -0.532 114.953 115.700 -0.359 0.000 2.402 261 S HA 0.051 4.521 4.470 0.000 0.000 0.229 261 S C 2.236 176.540 174.600 -0.493 0.000 1.021 261 S CA 0.956 58.923 58.200 -0.388 0.000 0.974 261 S CB -0.315 62.630 63.200 -0.424 0.000 0.800 261 S HN 0.781 nan 8.310 nan 0.000 0.484 262 A N 1.211 123.615 122.820 -0.694 0.000 1.969 262 A HA 0.033 4.353 4.320 0.000 0.000 0.218 262 A C 1.982 179.281 177.584 -0.474 0.000 1.169 262 A CA 0.924 52.536 52.037 -0.708 0.000 0.635 262 A CB -0.556 17.635 19.000 -1.348 0.000 0.810 262 A HN 0.494 nan 8.150 nan 0.000 0.445 263 I N -0.751 119.543 120.570 -0.460 0.000 2.315 263 I HA -0.215 3.955 4.170 0.000 0.000 0.248 263 I C 2.533 178.567 176.117 -0.137 0.000 1.117 263 I CA 1.594 62.689 61.300 -0.341 0.000 1.404 263 I CB -0.238 37.501 38.000 -0.435 0.000 1.071 263 I HN 0.517 nan 8.210 nan 0.000 0.419 264 E N 1.585 121.692 120.200 -0.154 0.000 2.051 264 E HA -0.247 4.103 4.350 0.000 0.000 0.192 264 E C 2.141 178.642 176.600 -0.165 0.000 0.991 264 E CA 1.274 57.616 56.400 -0.097 0.000 0.799 264 E CB 0.120 29.749 29.700 -0.118 0.000 0.748 264 E HN 0.374 nan 8.360 nan 0.000 0.449 265 K N -0.118 120.062 120.400 -0.367 0.000 2.032 265 K HA -0.194 4.127 4.320 0.000 0.000 0.209 265 K C 2.075 178.534 176.600 -0.234 0.000 1.048 265 K CA 1.622 57.516 56.287 -0.656 0.000 0.927 265 K CB -0.403 31.391 32.500 -1.177 0.000 0.712 265 K HN 0.165 nan 8.250 nan 0.000 0.441 266 F N 2.129 121.914 119.950 -0.276 0.000 2.095 266 F HA -0.265 4.262 4.527 0.000 0.000 0.298 266 F C 2.525 178.204 175.800 -0.202 0.000 1.104 266 F CA 2.151 60.036 58.000 -0.192 0.000 1.232 266 F CB -0.559 38.300 39.000 -0.235 0.000 0.987 266 F HN 0.094 nan 8.300 nan 0.000 0.475 267 T N -2.753 111.819 114.554 0.030 0.000 2.995 267 T HA -0.004 4.346 4.350 0.000 0.000 0.269 267 T C 1.133 175.857 174.700 0.041 0.000 1.091 267 T CA 1.010 63.129 62.100 0.031 0.000 1.128 267 T CB -0.965 68.039 68.868 0.228 0.000 0.891 267 T HN 0.152 nan 8.240 nan 0.000 0.492 271 L N 1.336 122.590 121.223 0.051 0.000 2.044 271 L HA 0.252 4.592 4.340 0.000 0.000 0.205 271 L C -1.083 175.809 176.870 0.036 0.000 1.075 271 L CA 1.587 56.469 54.840 0.070 0.000 0.747 271 L CB -0.730 41.360 42.059 0.053 0.000 0.903 271 L HN 0.059 nan 8.230 nan 0.000 0.435 272 P HA 0.021 nan 4.420 nan 0.000 0.271 272 P C 0.023 177.332 177.300 0.016 0.000 1.244 272 P CA 0.236 63.338 63.100 0.004 0.000 0.793 272 P CB 0.292 31.982 31.700 -0.016 0.000 0.984 273 N N 0.050 118.760 118.700 0.018 0.000 2.171 273 N HA -0.001 4.739 4.740 0.000 0.000 0.212 273 N C -0.240 175.295 175.510 0.042 0.000 1.184 273 N CA 0.063 53.130 53.050 0.028 0.000 0.888 273 N CB 0.333 38.832 38.487 0.019 0.000 1.038 273 N HN 0.453 nan 8.380 nan 0.000 0.517 274 D N -1.096 119.330 120.400 0.043 0.000 2.511 274 D HA -0.015 4.626 4.640 0.000 0.000 0.283 274 D C 0.669 177.043 176.300 0.123 0.000 1.198 274 D CA -0.279 53.766 54.000 0.075 0.000 1.097 274 D CB -0.026 40.812 40.800 0.062 0.000 1.160 274 D HN -0.005 nan 8.370 nan 0.000 0.589 275 Y N -0.628 119.672 120.300 -0.000 0.000 2.678 275 Y HA 0.192 4.742 4.550 0.000 0.000 0.274 275 Y C -1.327 174.580 175.900 0.011 0.000 1.114 275 Y CA 0.305 58.401 58.100 -0.007 0.000 1.274 275 Y CB -0.561 37.888 38.460 -0.017 0.000 1.438 275 Y HN 0.185 nan 8.280 nan 0.000 0.493 276 P HA -0.137 nan 4.420 nan 0.000 0.216 276 P C 1.432 178.728 177.300 -0.007 0.000 1.150 276 P CA 2.091 65.239 63.100 0.080 0.000 0.837 276 P CB 0.155 31.972 31.700 0.194 0.000 0.786 277 S N -0.175 115.501 115.700 -0.040 0.000 2.402 277 S HA -0.032 4.438 4.470 0.000 0.000 0.229 277 S C 2.083 176.596 174.600 -0.144 0.000 1.021 277 S CA 0.843 58.982 58.200 -0.102 0.000 0.974 277 S CB -0.783 62.376 63.200 -0.069 0.000 0.800 277 S HN 0.150 nan 8.310 nan 0.000 0.484 278 I N 1.315 121.798 120.570 -0.147 0.000 2.286 278 I HA -0.122 4.048 4.170 0.000 0.000 0.245 278 I C 1.914 177.932 176.117 -0.163 0.000 1.104 278 I CA 0.810 62.017 61.300 -0.156 0.000 1.397 278 I CB -0.379 37.530 38.000 -0.152 0.000 1.072 278 I HN 0.239 nan 8.210 nan 0.000 0.417 279 I N 1.266 121.687 120.570 -0.248 0.000 2.208 279 I HA -0.305 3.865 4.170 0.000 0.000 0.245 279 I C 2.543 178.691 176.117 0.051 0.000 1.097 279 I CA 1.642 62.860 61.300 -0.137 0.000 1.363 279 I CB -1.180 36.665 38.000 -0.259 0.000 1.051 279 I HN 0.325 nan 8.210 nan 0.000 0.413 280 K N 1.143 121.520 120.400 -0.038 0.000 2.057 280 K HA -0.158 4.162 4.320 0.000 0.000 0.207 280 K C 2.289 178.747 176.600 -0.238 0.000 1.049 280 K CA 1.196 57.401 56.287 -0.136 0.000 0.931 280 K CB -0.048 32.121 32.500 -0.551 0.000 0.714 280 K HN 0.231 nan 8.250 nan 0.000 0.440 281 L N 0.249 121.278 121.223 -0.324 0.000 2.046 281 L HA -0.214 4.126 4.340 0.000 0.000 0.208 281 L C 2.851 179.352 176.870 -0.615 0.000 1.077 281 L CA 1.395 55.875 54.840 -0.600 0.000 0.747 281 L CB -0.752 41.016 42.059 -0.486 0.000 0.896 281 L HN 0.444 nan 8.230 nan 0.000 0.432 282 H N 0.518 119.418 119.070 -0.284 0.000 2.319 282 H HA -0.181 4.375 4.556 0.000 0.000 0.299 282 H C 1.962 177.271 175.328 -0.030 0.000 1.092 282 H CA 1.817 57.812 56.048 -0.090 0.000 1.302 282 H CB 0.339 30.110 29.762 0.016 0.000 1.373 282 H HN 0.306 nan 8.280 nan 0.000 0.497 283 E N 0.741 120.992 120.200 0.085 0.000 2.106 283 E HA -0.168 4.182 4.350 0.000 0.000 0.192 283 E C 2.318 178.934 176.600 0.027 0.000 0.984 283 E CA 0.548 57.055 56.400 0.178 0.000 0.806 283 E CB -0.362 29.620 29.700 0.469 0.000 0.750 283 E HN 0.629 nan 8.360 nan 0.000 0.458 284 Q N -0.286 119.340 119.800 -0.289 0.000 2.061 284 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 284 Q C 1.827 177.638 176.000 -0.314 0.000 0.984 284 Q CA 1.411 56.851 55.803 -0.605 0.000 0.846 284 Q CB -0.092 28.124 28.738 -0.869 0.000 0.902 284 Q HN 0.257 nan 8.270 nan 0.000 0.421 285 Y N 0.286 120.404 120.300 -0.303 0.000 2.293 285 Y HA -0.151 4.400 4.550 0.000 0.000 0.291 285 Y C 2.005 177.682 175.900 -0.372 0.000 1.137 285 Y CA 0.613 58.475 58.100 -0.397 0.000 1.202 285 Y CB -0.516 37.695 38.460 -0.415 0.000 0.990 285 Y HN 0.154 nan 8.280 nan 0.000 0.537 286 L N -0.788 120.370 121.223 -0.108 0.000 2.017 286 L HA -0.244 4.096 4.340 0.000 0.000 0.208 286 L C 2.666 179.570 176.870 0.057 0.000 1.073 286 L CA 1.307 56.134 54.840 -0.022 0.000 0.745 286 L CB -0.879 41.147 42.059 -0.055 0.000 0.894 286 L HN 0.203 nan 8.230 nan 0.000 0.432 287 A N -0.162 122.676 122.820 0.030 0.000 1.902 287 A HA -0.237 4.083 4.320 0.000 0.000 0.217 287 A C 1.916 179.527 177.584 0.045 0.000 1.181 287 A CA 1.994 54.050 52.037 0.032 0.000 0.623 287 A CB -0.553 18.468 19.000 0.034 0.000 0.818 287 A HN 0.367 nan 8.150 nan 0.000 0.443 288 D N -0.776 119.625 120.400 0.003 0.000 2.104 288 D HA -0.155 4.485 4.640 0.000 0.000 0.194 288 D C 1.696 178.104 176.300 0.180 0.000 0.994 288 D CA 1.656 55.674 54.000 0.029 0.000 0.830 288 D CB -0.639 40.127 40.800 -0.056 0.000 0.959 288 D HN 0.759 nan 8.370 nan 0.000 0.452 289 H N 0.453 119.618 119.070 0.158 0.000 2.387 289 H HA 0.077 4.633 4.556 0.000 0.000 0.299 289 H C 1.241 176.801 175.328 0.387 0.000 1.090 289 H CA 0.458 56.673 56.048 0.279 0.000 1.332 289 H CB 0.142 30.063 29.762 0.266 0.000 1.386 289 H HN 0.066 nan 8.280 nan 0.000 0.516 293 A N 0.860 123.701 122.820 0.034 0.000 1.902 293 A HA -0.183 4.138 4.320 0.000 0.000 0.217 293 A C 1.770 179.238 177.584 -0.195 0.000 1.181 293 A CA 2.439 54.374 52.037 -0.171 0.000 0.623 293 A CB -0.886 18.254 19.000 0.233 0.000 0.818 293 A HN 0.452 nan 8.150 nan 0.000 0.443 294 Q N 0.730 120.478 119.800 -0.087 0.000 2.046 294 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 294 Q C 1.908 177.799 176.000 -0.181 0.000 0.975 294 Q CA 2.382 58.096 55.803 -0.148 0.000 0.836 294 Q CB -0.473 28.149 28.738 -0.194 0.000 0.896 294 Q HN 0.840 nan 8.270 nan 0.000 0.428 295 E N -1.660 118.430 120.200 -0.183 0.000 2.274 295 E HA -0.101 4.249 4.350 0.000 0.000 0.194 295 E C 1.406 177.778 176.600 -0.381 0.000 0.996 295 E CA 1.476 57.750 56.400 -0.210 0.000 0.840 295 E CB -0.165 29.456 29.700 -0.131 0.000 0.772 295 E HN 0.244 nan 8.360 nan 0.000 0.491 296 T N -0.063 114.073 114.554 -0.696 0.000 2.939 296 T HA 0.057 4.407 4.350 0.000 0.000 0.254 296 T C 0.893 175.041 174.700 -0.920 0.000 1.041 296 T CA 0.714 62.206 62.100 -1.012 0.000 1.142 296 T CB -0.097 67.645 68.868 -1.877 0.000 0.874 296 T HN 0.160 nan 8.240 nan 0.000 0.452 297 F N 1.002 120.720 119.950 -0.387 0.000 2.731 297 F HA 0.469 4.996 4.527 0.000 0.000 0.298 297 F C 1.795 177.491 175.800 -0.173 0.000 1.106 297 F CA -0.133 57.722 58.000 -0.242 0.000 1.329 297 F CB -0.502 38.370 39.000 -0.214 0.000 1.100 297 F HN 0.333 nan 8.300 nan 0.000 0.592 298 G N 0.349 109.111 108.800 -0.062 0.000 2.598 298 G HA2 0.210 4.170 3.960 0.000 0.000 0.244 298 G HA3 0.210 4.170 3.960 0.000 0.000 0.244 298 G C 0.687 175.540 174.900 -0.078 0.000 1.302 298 G CA -0.273 44.780 45.100 -0.077 0.000 0.903 298 G HN 1.237 nan 8.290 nan 0.000 0.575 299 G N -1.038 107.701 108.800 -0.101 0.000 2.531 299 G HA2 0.040 4.001 3.960 0.000 0.000 0.274 299 G HA3 0.040 4.001 3.960 0.000 0.000 0.274 299 G C 0.046 174.794 174.900 -0.253 0.000 1.159 299 G CA 1.467 46.482 45.100 -0.142 0.000 0.969 299 G HN 1.603 nan 8.290 nan 0.000 0.554 300 K N -0.386 119.818 120.400 -0.327 0.000 2.477 300 K HA 0.697 5.017 4.320 0.000 0.000 0.255 300 K C -0.684 175.786 176.600 -0.216 0.000 0.952 300 K CA -0.554 55.415 56.287 -0.530 0.000 0.826 300 K CB 2.314 34.012 32.500 -1.337 0.000 1.331 300 K HN 0.604 nan 8.250 nan 0.000 0.437 304 W N 6.420 127.625 121.300 -0.158 0.000 2.316 304 W HA 0.843 5.503 4.660 0.001 0.000 0.308 304 W C -0.206 176.376 176.519 0.106 0.000 1.106 304 W CA 0.216 57.546 57.345 -0.026 0.000 1.262 304 W CB 1.429 30.812 29.460 -0.128 0.000 1.233 304 W HN 0.884 nan 8.180 nan 0.000 0.447 305 A N 4.647 127.668 122.820 0.335 0.000 2.536 305 A HA 0.291 4.611 4.320 0.000 0.000 0.293 305 A C -1.274 176.523 177.584 0.356 0.000 1.119 305 A CA -0.711 51.595 52.037 0.449 0.000 0.654 305 A CB 1.286 20.503 19.000 0.361 0.000 1.291 305 A HN 0.703 nan 8.150 nan 0.000 0.439 306 H N 0.560 119.872 119.070 0.403 0.000 2.757 306 H HA 0.113 4.670 4.556 0.001 0.000 0.370 306 H C 0.889 176.261 175.328 0.072 0.000 1.172 306 H CA 0.498 56.658 56.048 0.186 0.000 1.426 306 H CB 0.864 30.691 29.762 0.109 0.000 1.438 306 H HN 0.651 nan 8.280 nan 0.000 0.612 307 N N 2.992 121.621 118.700 -0.118 0.000 2.091 307 N HA -0.184 4.556 4.740 0.000 0.000 0.193 307 N C 2.020 177.678 175.510 0.247 0.000 1.021 307 N CA 0.971 54.075 53.050 0.090 0.000 0.862 307 N CB -0.095 38.425 38.487 0.053 0.000 1.018 307 N HN 0.537 nan 8.380 nan 0.000 0.429 308 I N 1.014 121.737 120.570 0.255 0.000 2.194 308 I HA -0.276 3.894 4.170 0.000 0.000 0.246 308 I C 1.906 177.852 176.117 -0.284 0.000 1.093 308 I CA 1.568 62.755 61.300 -0.188 0.000 1.355 308 I CB -1.199 36.431 38.000 -0.616 0.000 1.046 308 I HN 0.345 nan 8.210 nan 0.000 0.413 309 H N 0.178 119.251 119.070 0.005 0.000 2.470 309 H HA 0.021 4.577 4.556 0.000 0.000 0.289 309 H C 2.159 177.553 175.328 0.110 0.000 1.033 309 H CA 1.393 57.458 56.048 0.027 0.000 1.331 309 H CB 0.139 29.946 29.762 0.075 0.000 1.414 309 H HN 0.456 nan 8.280 nan 0.000 0.545 310 I N -0.706 120.024 120.570 0.268 0.000 3.226 310 I HA 0.285 4.455 4.170 0.000 0.000 0.277 310 I C 1.321 177.624 176.117 0.309 0.000 1.243 310 I CA -0.196 61.292 61.300 0.313 0.000 1.459 310 I CB -0.247 37.924 38.000 0.285 0.000 1.093 310 I HN -0.095 nan 8.210 nan 0.000 0.453 311 A N 1.561 124.512 122.820 0.217 0.000 2.520 311 A HA 0.131 4.451 4.320 0.000 0.000 0.235 311 A C 1.294 178.886 177.584 0.014 0.000 1.065 311 A CA 0.051 52.130 52.037 0.070 0.000 0.764 311 A CB 0.138 19.052 19.000 -0.143 0.000 1.002 311 A HN 0.455 nan 8.150 nan 0.000 0.502 312 K N 1.231 121.597 120.400 -0.056 0.000 2.217 312 K HA 0.027 4.347 4.320 0.000 0.000 0.202 312 K C 1.113 177.642 176.600 -0.118 0.000 1.051 312 K CA 1.088 57.352 56.287 -0.039 0.000 0.952 312 K CB 0.036 32.500 32.500 -0.060 0.000 0.736 312 K HN 0.787 nan 8.250 nan 0.000 0.453 313 G N 0.779 109.470 108.800 -0.183 0.000 3.262 313 G HA2 0.522 4.482 3.960 0.000 0.000 0.229 313 G HA3 0.522 4.482 3.960 0.000 0.000 0.229 313 G C -1.033 173.745 174.900 -0.203 0.000 1.280 313 G CA -0.948 44.038 45.100 -0.190 0.000 0.951 313 G HN 0.131 nan 8.290 nan 0.000 0.589 314 I N -0.316 120.138 120.570 -0.193 0.000 2.321 314 I HA 0.485 4.655 4.170 0.000 0.000 0.291 314 I C 0.249 176.255 176.117 -0.186 0.000 0.998 314 I CA -0.679 60.508 61.300 -0.187 0.000 1.227 314 I CB 1.623 39.516 38.000 -0.178 0.000 1.368 314 I HN 0.356 nan 8.210 nan 0.000 0.466 315 I N 2.258 122.691 120.570 -0.228 0.000 2.685 315 I HA 0.080 4.250 4.170 0.000 0.000 0.251 315 I C 0.556 176.425 176.117 -0.412 0.000 1.102 315 I CA 0.695 61.837 61.300 -0.263 0.000 1.442 315 I CB 0.219 38.043 38.000 -0.294 0.000 1.194 315 I HN 0.661 nan 8.210 nan 0.000 0.448 316 D N 1.541 121.632 120.400 -0.514 0.000 2.485 316 D HA 0.053 4.693 4.640 0.000 0.000 0.229 316 D C 0.790 176.984 176.300 -0.177 0.000 1.101 316 D CA 0.054 53.719 54.000 -0.558 0.000 0.906 316 D CB 1.128 41.559 40.800 -0.615 0.000 1.019 316 D HN 0.179 nan 8.370 nan 0.000 0.516 317 E N 2.420 122.564 120.200 -0.093 0.000 2.153 317 E HA -0.152 4.199 4.350 0.000 0.000 0.194 317 E C 1.183 177.764 176.600 -0.031 0.000 0.988 317 E CA 0.978 57.339 56.400 -0.065 0.000 0.811 317 E CB 0.447 30.118 29.700 -0.049 0.000 0.746 317 E HN 0.323 nan 8.360 nan 0.000 0.466 318 K N -0.252 120.148 120.400 -0.000 0.000 2.116 318 K HA -0.005 4.315 4.320 0.000 0.000 0.203 318 K C 2.055 178.657 176.600 0.003 0.000 1.052 318 K CA 0.675 56.966 56.287 0.006 0.000 0.952 318 K CB 0.182 32.689 32.500 0.013 0.000 0.729 318 K HN 0.192 nan 8.250 nan 0.000 0.446 319 L N -0.831 120.370 121.223 -0.037 0.000 2.253 319 L HA 0.019 4.359 4.340 0.000 0.000 0.205 319 L C 0.149 176.788 176.870 -0.384 0.000 1.078 319 L CA 0.584 55.336 54.840 -0.147 0.000 0.805 319 L CB 0.338 42.287 42.059 -0.183 0.000 0.963 319 L HN 0.100 nan 8.230 nan 0.000 0.459 320 Y N -0.158 120.142 120.300 -0.000 0.000 2.662 320 Y HA 0.254 4.805 4.550 0.001 0.000 0.358 320 Y C -1.722 174.119 175.900 -0.098 0.000 1.041 320 Y CA -2.118 55.960 58.100 -0.036 0.000 1.184 320 Y CB 0.502 38.889 38.460 -0.122 0.000 1.114 320 Y HN -0.080 nan 8.280 nan 0.000 0.650 321 P HA -0.094 nan 4.420 nan 0.000 0.226 321 P C -0.656 176.289 177.300 -0.591 0.000 1.153 321 P CA 1.265 64.199 63.100 -0.277 0.000 0.777 321 P CB 0.468 32.015 31.700 -0.256 0.000 0.794 322 Y N -0.545 119.786 120.300 0.051 0.000 2.492 322 Y HA 0.448 4.998 4.550 0.000 0.000 0.346 322 Y C 0.177 176.112 175.900 0.058 0.000 0.997 322 Y CA -1.220 56.885 58.100 0.009 0.000 1.025 322 Y CB 2.412 40.953 38.460 0.136 0.000 1.263 322 Y HN -0.291 nan 8.280 nan 0.000 0.454 323 V N -0.984 118.951 119.914 0.035 0.000 3.049 323 V HA 0.839 4.959 4.120 0.000 0.000 0.309 323 V C 0.437 176.559 176.094 0.046 0.000 1.148 323 V CA -0.541 61.804 62.300 0.075 0.000 0.990 323 V CB 1.374 33.165 31.823 -0.052 0.000 1.039 323 V HN 0.940 nan 8.190 nan 0.000 0.430 324 A N 2.673 125.633 122.820 0.234 0.000 1.892 324 A HA -0.027 4.294 4.320 0.000 0.000 0.218 324 A C 2.168 179.810 177.584 0.097 0.000 1.188 324 A CA 2.749 54.938 52.037 0.254 0.000 0.631 324 A CB -1.387 17.731 19.000 0.197 0.000 0.822 324 A HN 1.917 nan 8.150 nan 0.000 0.447 325 G N -0.041 108.801 108.800 0.070 0.000 2.469 325 G HA2 -0.326 3.635 3.960 0.000 0.000 0.220 325 G HA3 -0.326 3.635 3.960 0.000 0.000 0.220 325 G C 1.621 176.520 174.900 -0.002 0.000 1.136 325 G CA 1.267 46.416 45.100 0.081 0.000 0.759 325 G HN 0.849 nan 8.290 nan 0.000 0.562 326 Q N -0.834 118.871 119.800 -0.158 0.000 2.172 326 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 326 Q C 2.190 178.048 176.000 -0.236 0.000 0.964 326 Q CA 0.826 56.489 55.803 -0.235 0.000 0.855 326 Q CB -0.498 28.017 28.738 -0.371 0.000 0.918 326 Q HN 0.509 nan 8.270 nan 0.000 0.444 327 F N 1.114 121.048 119.950 -0.027 0.000 2.259 327 F HA -0.020 4.507 4.527 0.000 0.000 0.298 327 F C 2.062 177.783 175.800 -0.132 0.000 1.088 327 F CA 0.538 58.500 58.000 -0.063 0.000 1.358 327 F CB 0.039 38.999 39.000 -0.068 0.000 1.040 327 F HN -0.017 nan 8.300 nan 0.000 0.505 328 L N -0.143 121.035 121.223 -0.075 0.000 2.109 328 L HA -0.171 4.169 4.340 0.000 0.000 0.207 328 L C 2.438 179.179 176.870 -0.214 0.000 1.086 328 L CA 1.045 55.675 54.840 -0.350 0.000 0.760 328 L CB -0.458 41.044 42.059 -0.928 0.000 0.910 328 L HN -0.001 nan 8.230 nan 0.000 0.437 329 K N 0.743 121.128 120.400 -0.026 0.000 2.057 329 K HA -0.172 4.149 4.320 0.000 0.000 0.206 329 K C 1.862 178.492 176.600 0.051 0.000 1.050 329 K CA 1.471 57.836 56.287 0.131 0.000 0.935 329 K CB -0.030 32.559 32.500 0.147 0.000 0.715 329 K HN 0.274 nan 8.250 nan 0.000 0.439 330 E N -0.198 120.017 120.200 0.026 0.000 2.031 330 E HA -0.155 4.195 4.350 0.000 0.000 0.193 330 E C 2.156 178.770 176.600 0.024 0.000 0.994 330 E CA 1.359 57.780 56.400 0.034 0.000 0.800 330 E CB -0.073 29.667 29.700 0.066 0.000 0.752 330 E HN 0.253 nan 8.360 nan 0.000 0.447 331 R N 0.140 120.643 120.500 0.007 0.000 2.115 331 R HA -0.006 4.334 4.340 0.000 0.000 0.226 331 R C 2.156 178.433 176.300 -0.038 0.000 1.100 331 R CA 0.836 56.924 56.100 -0.020 0.000 0.980 331 R CB -0.013 30.258 30.300 -0.049 0.000 0.875 331 R HN 0.175 nan 8.270 nan 0.000 0.445 332 L N -0.553 120.636 121.223 -0.057 0.000 2.556 332 L HA 0.128 4.469 4.340 0.000 0.000 0.226 332 L C 0.598 177.495 176.870 0.045 0.000 1.089 332 L CA -0.099 54.719 54.840 -0.037 0.000 0.864 332 L CB -0.135 41.839 42.059 -0.142 0.000 1.067 332 L HN 0.108 nan 8.230 nan 0.000 0.477 333 D N 0.950 121.385 120.400 0.058 0.000 3.845 333 D HA -0.379 4.261 4.640 0.000 0.000 0.144 333 D C 0.778 177.136 176.300 0.097 0.000 0.889 333 D CA 2.350 56.391 54.000 0.069 0.000 1.096 333 D CB -0.908 39.922 40.800 0.050 0.000 0.515 333 D HN 0.270 nan 8.370 nan 0.000 0.525 334 N N -0.156 118.594 118.700 0.084 0.000 2.521 334 N HA -0.024 4.716 4.740 0.000 0.000 0.188 334 N C 0.654 176.239 175.510 0.125 0.000 1.146 334 N CA 0.254 53.358 53.050 0.090 0.000 0.893 334 N CB -0.159 38.372 38.487 0.074 0.000 0.975 334 N HN 0.222 nan 8.380 nan 0.000 0.451 335 N N 0.115 118.907 118.700 0.154 0.000 2.398 335 N HA -0.079 4.661 4.740 0.000 0.000 0.188 335 N C -1.167 174.547 175.510 0.341 0.000 1.122 335 N CA 0.187 53.369 53.050 0.220 0.000 0.866 335 N CB 0.130 38.746 38.487 0.215 0.000 0.970 335 N HN 0.209 nan 8.380 nan 0.000 0.462 336 Y N 0.157 120.530 120.300 0.121 0.000 2.338 336 Y HA 0.509 5.060 4.550 0.001 0.000 0.328 336 Y C -1.215 174.757 175.900 0.120 0.000 0.965 336 Y CA -1.164 57.017 58.100 0.134 0.000 1.208 336 Y CB 0.776 39.250 38.460 0.024 0.000 1.132 336 Y HN -0.316 nan 8.280 nan 0.000 0.469 337 V N 5.632 125.410 119.914 -0.227 0.000 2.483 337 V HA 0.484 4.604 4.120 0.000 0.000 0.295 337 V C -0.257 175.530 176.094 -0.511 0.000 1.035 337 V CA -0.534 61.601 62.300 -0.276 0.000 0.896 337 V CB 1.971 33.763 31.823 -0.052 0.000 0.986 337 V HN 0.846 nan 8.190 nan 0.000 0.447 338 T N 3.080 117.395 114.554 -0.399 0.000 2.779 338 T HA 0.748 5.098 4.350 0.000 0.000 0.280 338 T C -0.635 174.015 174.700 -0.082 0.000 0.987 338 T CA -0.439 61.504 62.100 -0.260 0.000 0.966 338 T CB 1.003 69.801 68.868 -0.118 0.000 0.933 338 T HN 0.368 nan 8.240 nan 0.000 0.442 339 I N 3.023 123.544 120.570 -0.082 0.000 2.405 339 I HA 0.454 4.625 4.170 0.000 0.000 0.280 339 I C 0.990 176.969 176.117 -0.229 0.000 1.027 339 I CA -0.883 60.366 61.300 -0.086 0.000 1.161 339 I CB 1.185 39.164 38.000 -0.035 0.000 1.300 339 I HN 0.907 nan 8.210 nan 0.000 0.463 340 G N 3.229 111.652 108.800 -0.629 0.000 2.507 340 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 340 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 340 G C -0.471 173.809 174.900 -1.034 0.000 1.189 340 G CA -0.274 43.968 45.100 -1.430 0.000 0.859 340 G HN 0.483 nan 8.290 nan 0.000 0.542 341 S N -0.474 114.583 115.700 -1.072 0.000 2.451 341 S HA 0.723 5.193 4.470 0.000 0.000 0.301 341 S C 0.063 174.171 174.600 -0.819 0.000 1.116 341 S CA -0.357 57.079 58.200 -1.274 0.000 1.093 341 S CB 0.923 63.511 63.200 -1.020 0.000 1.017 341 S HN 1.083 nan 8.310 nan 0.000 0.482 342 T N 1.231 115.353 114.554 -0.721 0.000 2.893 342 T HA 0.734 5.084 4.350 0.000 0.000 0.293 342 T C -0.407 174.077 174.700 -0.361 0.000 1.027 342 T CA -0.721 61.187 62.100 -0.319 0.000 0.988 342 T CB 1.682 70.542 68.868 -0.014 0.000 1.043 342 T HN 0.574 nan 8.240 nan 0.000 0.461 343 T N 0.133 114.539 114.554 -0.247 0.000 2.883 343 T HA 0.569 4.919 4.350 0.000 0.000 0.301 343 T C 0.584 175.214 174.700 -0.116 0.000 1.158 343 T CA -0.345 61.544 62.100 -0.351 0.000 1.007 343 T CB 1.883 70.574 68.868 -0.295 0.000 1.186 343 T HN 0.696 nan 8.240 nan 0.000 0.499 344 T N 2.184 116.652 114.554 -0.144 0.000 2.988 344 T HA 0.274 4.625 4.350 0.000 0.000 0.240 344 T C 0.228 174.786 174.700 -0.237 0.000 1.014 344 T CA 0.361 62.334 62.100 -0.212 0.000 1.155 344 T CB -0.036 68.728 68.868 -0.174 0.000 0.872 344 T HN 0.794 nan 8.240 nan 0.000 0.440 345 E N -0.634 119.507 120.200 -0.097 0.000 2.449 345 E HA 0.631 4.981 4.350 0.000 0.000 0.278 345 E C -0.433 176.191 176.600 0.040 0.000 0.992 345 E CA -1.213 55.199 56.400 0.021 0.000 0.807 345 E CB 2.001 31.744 29.700 0.070 0.000 1.350 345 E HN 0.336 nan 8.360 nan 0.000 0.462 346 G N 0.540 109.391 108.800 0.085 0.000 2.347 346 G HA2 0.012 3.972 3.960 0.000 0.000 0.341 346 G HA3 0.012 3.972 3.960 0.000 0.000 0.341 346 G C -1.681 173.277 174.900 0.097 0.000 1.287 346 G CA -0.796 44.347 45.100 0.071 0.000 0.984 346 G HN 0.615 nan 8.290 nan 0.000 0.526 347 N N -0.670 118.058 118.700 0.047 0.000 2.443 347 N HA 0.843 5.584 4.740 0.000 0.000 0.293 347 N C -0.691 174.836 175.510 0.029 0.000 1.159 347 N CA -0.560 52.462 53.050 -0.047 0.000 0.904 347 N CB 1.527 39.956 38.487 -0.098 0.000 1.214 347 N HN 0.658 nan 8.380 nan 0.000 0.513 348 F N -2.187 117.756 119.950 -0.013 0.000 2.643 348 F HA 0.550 5.077 4.527 0.000 0.000 0.314 348 F C -0.644 175.156 175.800 0.000 0.000 1.096 348 F CA -1.023 56.965 58.000 -0.021 0.000 0.953 348 F CB 0.675 39.662 39.000 -0.022 0.000 1.345 348 F HN 0.109 nan 8.300 nan 0.000 0.468 349 T N 4.797 119.495 114.554 0.240 0.000 2.856 349 T HA 0.683 5.033 4.350 0.000 0.000 0.292 349 T C -0.489 174.390 174.700 0.298 0.000 0.980 349 T CA -0.253 61.940 62.100 0.154 0.000 1.091 349 T CB 1.104 70.049 68.868 0.128 0.000 0.936 349 T HN 0.744 nan 8.240 nan 0.000 0.503 350 L N 0.679 122.005 121.223 0.172 0.000 2.828 350 L HA 0.554 4.894 4.340 0.000 0.000 0.264 350 L C -0.770 176.143 176.870 0.071 0.000 1.106 350 L CA -1.034 53.933 54.840 0.212 0.000 0.955 350 L CB -0.089 42.236 42.059 0.444 0.000 1.558 350 L HN 0.442 nan 8.230 nan 0.000 0.386 351 Y N 0.593 121.010 120.300 0.195 0.000 2.362 351 Y HA 0.413 4.963 4.550 0.000 0.000 0.258 351 Y C 1.441 177.414 175.900 0.121 0.000 1.048 351 Y CA 1.388 59.575 58.100 0.144 0.000 1.070 351 Y CB -0.150 38.394 38.460 0.139 0.000 1.028 351 Y HN 0.697 nan 8.280 nan 0.000 0.475 352 S N -0.587 115.317 115.700 0.340 0.000 2.671 352 S HA 0.327 4.798 4.470 0.000 0.000 0.299 352 S C -0.544 174.178 174.600 0.204 0.000 1.116 352 S CA -1.014 57.314 58.200 0.215 0.000 0.912 352 S CB 2.023 65.322 63.200 0.164 0.000 1.130 352 S HN 0.109 nan 8.310 nan 0.000 0.501 353 E N 0.192 120.491 120.200 0.165 0.000 4.367 353 E HA 0.343 4.693 4.350 0.000 0.000 0.345 353 E C -0.828 175.914 176.600 0.236 0.000 1.312 353 E CA -0.225 56.286 56.400 0.185 0.000 2.005 353 E CB 0.106 29.890 29.700 0.141 0.000 1.642 353 E HN 0.588 nan 8.360 nan 0.000 0.783 361 K N -0.755 119.775 120.400 0.217 0.000 2.221 361 K HA 0.724 5.044 4.320 0.000 0.000 0.243 361 K C -0.666 176.064 176.600 0.217 0.000 0.968 361 K CA -0.838 55.572 56.287 0.206 0.000 0.846 361 K CB 1.593 34.163 32.500 0.117 0.000 1.141 361 K HN 0.283 nan 8.250 nan 0.000 0.434 362 I N 1.742 122.379 120.570 0.112 0.000 2.496 362 I HA 0.144 4.314 4.170 0.000 0.000 0.285 362 I C 0.675 176.806 176.117 0.023 0.000 1.080 362 I CA 0.612 61.913 61.300 0.001 0.000 1.404 362 I CB 1.488 39.451 38.000 -0.062 0.000 1.403 362 I HN 0.634 nan 8.210 nan 0.000 0.539 363 T N 3.366 117.931 114.554 0.017 0.000 2.590 363 T HA 0.626 4.976 4.350 0.000 0.000 0.282 363 T C -0.731 173.948 174.700 -0.034 0.000 0.989 363 T CA -0.368 61.734 62.100 0.005 0.000 1.091 363 T CB 1.448 70.330 68.868 0.024 0.000 1.460 363 T HN 0.568 nan 8.240 nan 0.000 0.499 364 T N 1.417 115.924 114.554 -0.079 0.000 2.900 364 T HA 0.680 5.030 4.350 0.000 0.000 0.295 364 T C -1.565 172.968 174.700 -0.279 0.000 1.044 364 T CA -0.563 61.427 62.100 -0.184 0.000 0.995 364 T CB 1.728 70.505 68.868 -0.152 0.000 1.072 364 T HN 0.662 nan 8.240 nan 0.000 0.473 365 D N -0.121 119.917 120.400 -0.603 0.000 2.610 365 D HA 0.603 5.243 4.640 0.000 0.000 0.271 365 D C -1.076 174.788 176.300 -0.726 0.000 1.174 365 D CA -0.229 53.416 54.000 -0.592 0.000 0.949 365 D CB 2.039 42.542 40.800 -0.495 0.000 1.430 365 D HN 0.415 nan 8.370 nan 0.000 0.467 366 T N 0.807 115.175 114.554 -0.309 0.000 2.855 366 T HA 0.487 4.837 4.350 0.000 0.000 0.281 366 T C 0.212 175.035 174.700 0.204 0.000 1.007 366 T CA -0.554 61.504 62.100 -0.070 0.000 1.009 366 T CB 0.773 69.641 68.868 0.001 0.000 0.983 366 T HN 0.229 nan 8.240 nan 0.000 0.455 367 I N 4.381 125.150 120.570 0.331 0.000 2.581 367 I HA 0.122 4.292 4.170 0.000 0.000 0.285 367 I C -1.890 174.402 176.117 0.291 0.000 1.129 367 I CA -1.546 59.970 61.300 0.360 0.000 1.397 367 I CB 0.142 38.297 38.000 0.258 0.000 1.399 367 I HN 0.335 nan 8.210 nan 0.000 0.537 368 P HA 0.026 nan 4.420 nan 0.000 0.268 368 P C -0.747 176.824 177.300 0.453 0.000 1.205 368 P CA -0.294 62.988 63.100 0.305 0.000 0.771 368 P CB 0.489 32.363 31.700 0.289 0.000 0.858 369 Q N 2.233 122.200 119.800 0.279 0.000 2.235 369 Q HA 0.292 4.632 4.340 0.000 0.000 0.250 369 Q C -1.067 174.823 176.000 -0.184 0.000 0.909 369 Q CA -0.338 55.533 55.803 0.113 0.000 0.910 369 Q CB 0.851 29.499 28.738 -0.149 0.000 1.223 369 Q HN 0.324 nan 8.270 nan 0.000 0.432 370 D N 3.575 123.703 120.400 -0.454 0.000 2.365 370 D HA 0.045 4.686 4.640 0.000 0.000 0.235 370 D C 0.513 176.544 176.300 -0.449 0.000 1.368 370 D CA -0.307 53.366 54.000 -0.546 0.000 1.001 370 D CB 1.658 41.820 40.800 -1.063 0.000 1.364 370 D HN 0.472 nan 8.370 nan 0.000 0.577 371 V N 1.901 121.564 119.914 -0.419 0.000 3.186 371 V HA 0.028 4.148 4.120 0.000 0.000 0.270 371 V C 1.425 177.452 176.094 -0.112 0.000 1.149 371 V CA 0.900 63.042 62.300 -0.263 0.000 1.160 371 V CB -0.266 31.428 31.823 -0.215 0.000 0.758 371 V HN 0.240 nan 8.190 nan 0.000 0.516 372 K N 1.375 121.685 120.400 -0.149 0.000 2.354 372 K HA 0.243 4.563 4.320 0.000 0.000 0.194 372 K C 1.209 177.737 176.600 -0.120 0.000 1.045 372 K CA 0.803 57.019 56.287 -0.119 0.000 1.026 372 K CB 0.404 32.813 32.500 -0.153 0.000 0.866 372 K HN 0.780 nan 8.250 nan 0.000 0.530 373 S N -0.200 115.447 115.700 -0.088 0.000 2.584 373 S HA 0.112 4.582 4.470 0.000 0.000 0.270 373 S C 1.178 175.854 174.600 0.127 0.000 1.346 373 S CA -0.373 57.821 58.200 -0.010 0.000 1.018 373 S CB 0.171 63.469 63.200 0.164 0.000 0.899 373 S HN 0.042 nan 8.310 nan 0.000 0.542 374 F N 1.387 121.478 119.950 0.235 0.000 2.171 374 F HA -0.082 4.445 4.527 0.000 0.000 0.300 374 F C 2.480 178.492 175.800 0.355 0.000 1.090 374 F CA 1.300 59.498 58.000 0.329 0.000 1.293 374 F CB -0.849 38.175 39.000 0.040 0.000 1.013 374 F HN 0.605 nan 8.300 nan 0.000 0.486 375 N N -0.634 118.332 118.700 0.444 0.000 2.069 375 N HA -0.245 4.496 4.740 0.000 0.000 0.191 375 N C 1.818 177.399 175.510 0.118 0.000 1.031 375 N CA 1.690 54.904 53.050 0.273 0.000 0.852 375 N CB -0.697 37.949 38.487 0.265 0.000 1.018 375 N HN 0.315 nan 8.380 nan 0.000 0.423 376 Y N 1.477 121.902 120.300 0.210 0.000 2.373 376 Y HA -0.042 4.508 4.550 0.000 0.000 0.293 376 Y C 2.656 178.620 175.900 0.105 0.000 1.129 376 Y CA 0.970 59.153 58.100 0.140 0.000 1.226 376 Y CB -0.297 38.209 38.460 0.077 0.000 1.000 376 Y HN 0.032 nan 8.280 nan 0.000 0.549 377 T N 0.196 114.895 114.554 0.243 0.000 2.821 377 T HA -0.132 4.218 4.350 0.000 0.000 0.267 377 T C 2.005 176.705 174.700 0.001 0.000 1.046 377 T CA 1.100 63.261 62.100 0.102 0.000 1.139 377 T CB -0.420 68.521 68.868 0.122 0.000 0.871 377 T HN 0.232 nan 8.240 nan 0.000 0.454 378 L N 0.712 121.964 121.223 0.048 0.000 2.131 378 L HA 0.015 4.356 4.340 0.000 0.000 0.210 378 L C 2.889 179.723 176.870 -0.060 0.000 1.092 378 L CA 1.111 55.887 54.840 -0.107 0.000 0.759 378 L CB -0.735 40.999 42.059 -0.542 0.000 0.903 378 L HN 0.344 nan 8.230 nan 0.000 0.435 379 G N -0.544 108.276 108.800 0.035 0.000 2.471 379 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 379 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 379 G C 1.674 176.639 174.900 0.108 0.000 1.125 379 G CA 0.195 45.389 45.100 0.158 0.000 0.775 379 G HN 0.146 nan 8.290 nan 0.000 0.548 380 K N 0.289 120.718 120.400 0.048 0.000 2.228 380 K HA 0.077 4.397 4.320 0.000 0.000 0.202 380 K C 1.057 177.623 176.600 -0.058 0.000 1.051 380 K CA -0.079 56.208 56.287 -0.001 0.000 0.960 380 K CB -0.401 32.080 32.500 -0.031 0.000 0.743 380 K HN 0.198 nan 8.250 nan 0.000 0.458 381 V N 4.964 124.826 119.914 -0.086 0.000 2.617 381 V HA -0.041 4.079 4.120 0.000 0.000 0.304 381 V C -1.628 174.355 176.094 -0.184 0.000 1.040 381 V CA -0.506 61.666 62.300 -0.213 0.000 1.149 381 V CB 0.430 32.037 31.823 -0.360 0.000 0.914 381 V HN 0.162 nan 8.190 nan 0.000 0.487 382 P HA 0.045 nan 4.420 nan 0.000 0.286 382 P C -0.902 176.209 177.300 -0.314 0.000 1.577 382 P CA 0.353 63.278 63.100 -0.293 0.000 0.805 382 P CB -0.291 31.210 31.700 -0.332 0.000 1.706 383 Y N -0.423 119.861 120.300 -0.028 0.000 2.373 383 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 383 Y C 1.078 177.121 175.900 0.238 0.000 0.979 383 Y CA -1.547 56.593 58.100 0.067 0.000 1.080 383 Y CB 1.752 40.218 38.460 0.011 0.000 1.190 383 Y HN -0.211 nan 8.280 nan 0.000 0.446 387 L N 2.285 123.638 121.223 0.217 0.000 2.334 387 L HA 0.784 5.124 4.340 0.000 0.000 0.275 387 L C -1.219 175.805 176.870 0.257 0.000 1.036 387 L CA -1.162 53.762 54.840 0.140 0.000 0.807 387 L CB 1.762 43.859 42.059 0.064 0.000 1.231 387 L HN 0.685 nan 8.230 nan 0.000 0.438 388 L N 2.422 123.763 121.223 0.197 0.000 2.482 388 L HA 0.398 4.738 4.340 0.000 0.000 0.269 388 L C -0.989 175.965 176.870 0.140 0.000 0.967 388 L CA -0.215 54.761 54.840 0.227 0.000 0.851 388 L CB 1.680 43.932 42.059 0.322 0.000 1.242 388 L HN 0.408 nan 8.230 nan 0.000 0.404 389 D N 3.230 123.708 120.400 0.130 0.000 2.411 389 D HA 0.161 4.801 4.640 0.000 0.000 0.225 389 D C 0.490 176.838 176.300 0.080 0.000 1.156 389 D CA 0.025 54.085 54.000 0.100 0.000 0.874 389 D CB 0.731 41.617 40.800 0.143 0.000 1.034 389 D HN 0.515 nan 8.370 nan 0.000 0.502 390 N N 3.106 121.832 118.700 0.043 0.000 2.381 390 N HA -0.090 4.650 4.740 0.000 0.000 0.182 390 N C 1.389 176.872 175.510 -0.045 0.000 1.025 390 N CA 0.511 53.573 53.050 0.020 0.000 0.888 390 N CB 0.121 38.598 38.487 -0.016 0.000 0.965 390 N HN 0.481 nan 8.380 nan 0.000 0.438 391 R N 0.000 120.418 120.500 -0.137 0.000 2.115 391 R HA 0.014 4.354 4.340 0.000 0.000 0.230 391 R C 0.672 176.726 176.300 -0.409 0.000 1.111 391 R CA 0.886 56.795 56.100 -0.317 0.000 0.976 391 R CB -0.090 29.908 30.300 -0.503 0.000 0.870 391 R HN 0.407 nan 8.270 nan 0.000 0.445 392 H N -0.314 118.781 119.070 0.041 0.000 2.592 392 H HA 0.230 4.787 4.556 0.001 0.000 0.279 392 H C 0.241 175.598 175.328 0.050 0.000 1.089 392 H CA -0.239 55.833 56.048 0.041 0.000 1.150 392 H CB 0.220 30.005 29.762 0.038 0.000 1.575 392 H HN 0.030 nan 8.280 nan 0.000 0.547 393 L N 1.364 122.660 121.223 0.122 0.000 2.467 393 L HA 0.091 4.431 4.340 0.000 0.000 0.270 393 L C 0.576 177.506 176.870 0.100 0.000 1.205 393 L CA 0.529 55.439 54.840 0.117 0.000 0.828 393 L CB 0.474 42.610 42.059 0.127 0.000 1.101 393 L HN -0.045 nan 8.230 nan 0.000 0.479 394 K N 0.696 121.150 120.400 0.090 0.000 2.372 394 K HA 0.661 4.981 4.320 0.000 0.000 0.251 394 K C 0.118 176.758 176.600 0.067 0.000 1.055 394 K CA 0.026 56.356 56.287 0.073 0.000 0.879 394 K CB 1.436 33.972 32.500 0.061 0.000 1.384 394 K HN 0.733 nan 8.250 nan 0.000 0.465 395 G N 0.949 109.782 108.800 0.055 0.000 2.552 395 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 395 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 395 G C 0.660 175.598 174.900 0.063 0.000 1.234 395 G CA 0.355 45.483 45.100 0.047 0.000 0.944 395 G HN 0.493 nan 8.290 nan 0.000 0.568 396 Q N -0.342 119.489 119.800 0.052 0.000 2.167 396 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 396 Q C 3.137 179.215 176.000 0.130 0.000 0.970 396 Q CA 2.148 57.992 55.803 0.070 0.000 0.855 396 Q CB -0.506 28.246 28.738 0.023 0.000 0.911 396 Q HN 1.005 nan 8.270 nan 0.000 0.438 397 A N 1.679 124.566 122.820 0.110 0.000 1.933 397 A HA -0.246 4.074 4.320 0.000 0.000 0.218 397 A C 2.034 179.807 177.584 0.314 0.000 1.175 397 A CA 1.714 53.874 52.037 0.204 0.000 0.628 397 A CB -0.496 18.581 19.000 0.129 0.000 0.814 397 A HN 0.496 nan 8.150 nan 0.000 0.444 398 E N -0.126 120.190 120.200 0.193 0.000 2.047 398 E HA -0.234 4.117 4.350 0.000 0.000 0.191 398 E C 2.062 178.755 176.600 0.154 0.000 0.987 398 E CA 1.463 57.955 56.400 0.153 0.000 0.799 398 E CB -0.193 29.567 29.700 0.101 0.000 0.752 398 E HN 0.595 nan 8.360 nan 0.000 0.449 399 K N -0.330 120.166 120.400 0.160 0.000 2.147 399 K HA -0.182 4.138 4.320 0.000 0.000 0.205 399 K C 1.872 178.598 176.600 0.209 0.000 1.049 399 K CA 1.368 57.742 56.287 0.145 0.000 0.936 399 K CB -0.303 32.272 32.500 0.124 0.000 0.722 399 K HN 0.282 nan 8.250 nan 0.000 0.446 400 W N 1.173 122.522 121.300 0.082 0.000 2.354 400 W HA -0.227 4.433 4.660 0.001 0.000 0.315 400 W C 1.656 178.313 176.519 0.230 0.000 1.206 400 W CA 2.055 59.482 57.345 0.137 0.000 1.290 400 W CB -0.525 29.012 29.460 0.128 0.000 1.152 400 W HN -0.044 nan 8.180 nan 0.000 0.489 401 V N -0.585 119.351 119.914 0.036 0.000 2.759 401 V HA -0.143 3.977 4.120 0.000 0.000 0.256 401 V C 1.818 177.798 176.094 -0.190 0.000 1.080 401 V CA 2.114 64.233 62.300 -0.302 0.000 1.101 401 V CB -0.923 30.804 31.823 -0.160 0.000 0.698 401 V HN 0.216 nan 8.190 nan 0.000 0.477 402 K N 1.017 121.389 120.400 -0.047 0.000 2.400 402 K HA 0.437 4.757 4.320 0.000 0.000 0.194 402 K C 1.089 177.688 176.600 -0.001 0.000 1.033 402 K CA 0.564 56.832 56.287 -0.032 0.000 1.021 402 K CB 0.155 32.654 32.500 -0.002 0.000 0.808 402 K HN 0.636 nan 8.250 nan 0.000 0.505 403 A N 1.684 124.522 122.820 0.030 0.000 2.287 403 A HA 0.241 4.562 4.320 0.000 0.000 0.273 403 A C -0.464 177.162 177.584 0.070 0.000 1.091 403 A CA -0.326 51.734 52.037 0.038 0.000 0.817 403 A CB 0.407 19.432 19.000 0.042 0.000 1.069 403 A HN 0.056 nan 8.150 nan 0.000 0.492 404 K N 1.368 121.781 120.400 0.021 0.000 2.248 404 K HA 0.495 4.815 4.320 0.000 0.000 0.281 404 K C -0.547 175.988 176.600 -0.108 0.000 1.054 404 K CA -0.351 55.948 56.287 0.020 0.000 0.903 404 K CB 0.870 33.373 32.500 0.005 0.000 1.077 404 K HN 0.588 nan 8.250 nan 0.000 0.474 405 R N 2.238 122.598 120.500 -0.234 0.000 2.764 405 R HA 0.393 4.733 4.340 0.000 0.000 0.270 405 R C -2.943 173.169 176.300 -0.314 0.000 1.014 405 R CA -2.470 53.330 56.100 -0.502 0.000 0.904 405 R CB 0.951 30.557 30.300 -1.155 0.000 1.236 405 R HN 0.359 nan 8.270 nan 0.000 0.466 406 P HA 0.119 nan 4.420 nan 0.000 0.268 406 P C -0.798 176.645 177.300 0.239 0.000 1.204 406 P CA -0.197 62.921 63.100 0.030 0.000 0.768 406 P CB 0.463 32.116 31.700 -0.078 0.000 0.842 407 L N 4.757 126.238 121.223 0.429 0.000 2.381 407 L HA 0.486 4.827 4.340 0.000 0.000 0.274 407 L C -1.108 175.994 176.870 0.387 0.000 0.988 407 L CA -1.037 54.096 54.840 0.489 0.000 0.824 407 L CB 1.500 43.805 42.059 0.411 0.000 1.263 407 L HN 0.122 nan 8.230 nan 0.000 0.410 408 L N 4.194 125.558 121.223 0.235 0.000 2.426 408 L HA 0.604 4.944 4.340 0.000 0.000 0.271 408 L C -0.184 176.676 176.870 -0.017 0.000 1.169 408 L CA 0.982 55.701 54.840 -0.201 0.000 0.836 408 L CB 1.097 43.016 42.059 -0.234 0.000 1.112 408 L HN 0.758 nan 8.230 nan 0.000 0.465 409 S N 5.423 121.114 115.700 -0.015 0.000 2.653 409 S HA 0.584 5.054 4.470 0.000 0.000 0.268 409 S C -1.066 173.569 174.600 0.057 0.000 1.153 409 S CA -0.589 57.669 58.200 0.098 0.000 1.036 409 S CB 0.207 63.506 63.200 0.166 0.000 1.103 409 S HN 0.530 nan 8.310 nan 0.000 0.466 410 I N 4.078 124.633 120.570 -0.025 0.000 2.436 410 I HA 0.532 4.702 4.170 0.000 0.000 0.289 410 I C 1.045 177.149 176.117 -0.022 0.000 1.010 410 I CA -0.745 60.492 61.300 -0.105 0.000 1.098 410 I CB 1.906 39.654 38.000 -0.421 0.000 1.266 410 I HN 0.675 nan 8.210 nan 0.000 0.434 411 G N 3.101 111.894 108.800 -0.011 0.000 2.531 411 G HA2 0.351 4.312 3.960 0.000 0.000 0.253 411 G HA3 0.351 4.312 3.960 0.000 0.000 0.253 411 G C 0.978 176.028 174.900 0.251 0.000 1.439 411 G CA 0.017 45.141 45.100 0.040 0.000 1.056 411 G HN 0.733 nan 8.290 nan 0.000 0.555 412 G N -1.648 107.405 108.800 0.422 0.000 2.650 412 G HA2 0.287 4.248 3.960 0.000 0.000 0.214 412 G HA3 0.287 4.248 3.960 0.000 0.000 0.214 412 G C 0.652 175.822 174.900 0.450 0.000 1.136 412 G CA 0.393 45.778 45.100 0.475 0.000 0.789 412 G HN 0.459 nan 8.290 nan 0.000 0.536 413 Q N -1.035 118.969 119.800 0.340 0.000 2.456 413 Q HA 0.671 5.011 4.340 0.000 0.000 0.284 413 Q C -1.219 174.923 176.000 0.238 0.000 1.061 413 Q CA -0.666 55.320 55.803 0.304 0.000 0.799 413 Q CB 2.688 31.575 28.738 0.247 0.000 1.445 413 Q HN 0.109 nan 8.270 nan 0.000 0.411 421 Y N 0.691 120.703 120.300 -0.479 0.000 2.393 421 Y HA 0.856 5.406 4.550 0.000 0.000 0.341 421 Y C -0.606 174.883 175.900 -0.684 0.000 0.988 421 Y CA -1.421 56.484 58.100 -0.324 0.000 1.078 421 Y CB 2.066 40.430 38.460 -0.160 0.000 1.203 421 Y HN 0.170 nan 8.280 nan 0.000 0.453 422 F N 1.706 121.760 119.950 0.174 0.000 2.547 422 F HA 0.215 4.742 4.527 0.000 0.000 0.316 422 F C -0.176 175.680 175.800 0.092 0.000 1.121 422 F CA -1.299 56.757 58.000 0.093 0.000 0.911 422 F CB 1.371 40.398 39.000 0.044 0.000 1.179 422 F HN 0.378 nan 8.300 nan 0.000 0.443 423 D N 2.454 122.969 120.400 0.192 0.000 2.358 423 D HA 0.307 4.947 4.640 0.000 0.000 0.258 423 D C -0.230 176.141 176.300 0.119 0.000 1.223 423 D CA 1.047 55.114 54.000 0.112 0.000 0.886 423 D CB 1.060 41.888 40.800 0.046 0.000 1.120 423 D HN 0.701 nan 8.370 nan 0.000 0.482 424 T N 1.055 115.692 114.554 0.138 0.000 2.658 424 T HA 0.244 4.595 4.350 0.000 0.000 0.305 424 T C -1.548 173.255 174.700 0.171 0.000 1.551 424 T CA -0.617 61.540 62.100 0.096 0.000 0.985 424 T CB 0.989 69.878 68.868 0.034 0.000 1.731 424 T HN 0.218 nan 8.240 nan 0.000 0.486 425 S N 1.056 116.769 115.700 0.021 0.000 2.489 425 S HA 0.515 4.986 4.470 0.000 0.000 0.291 425 S C 1.015 175.403 174.600 -0.353 0.000 1.151 425 S CA -0.664 57.509 58.200 -0.044 0.000 1.082 425 S CB 1.116 64.268 63.200 -0.081 0.000 1.019 425 S HN 0.645 nan 8.310 nan 0.000 0.492 426 L N 5.093 125.834 121.223 -0.802 0.000 2.027 426 L HA 0.099 4.440 4.340 0.000 0.000 0.206 426 L C 2.117 178.694 176.870 -0.489 0.000 1.074 426 L CA 1.738 56.035 54.840 -0.904 0.000 0.745 426 L CB -0.789 40.426 42.059 -1.407 0.000 0.898 426 L HN 0.842 nan 8.230 nan 0.000 0.433 427 L N -0.374 120.630 121.223 -0.365 0.000 2.131 427 L HA -0.207 4.134 4.340 0.000 0.000 0.210 427 L C 2.409 179.147 176.870 -0.219 0.000 1.092 427 L CA 1.863 56.571 54.840 -0.220 0.000 0.759 427 L CB -0.782 41.185 42.059 -0.154 0.000 0.903 427 L HN 0.508 nan 8.230 nan 0.000 0.435 428 E N -1.295 118.759 120.200 -0.243 0.000 2.118 428 E HA -0.244 4.106 4.350 0.000 0.000 0.195 428 E C 1.776 178.200 176.600 -0.294 0.000 0.992 428 E CA 1.364 57.633 56.400 -0.219 0.000 0.804 428 E CB 0.117 29.702 29.700 -0.192 0.000 0.741 428 E HN 0.623 nan 8.360 nan 0.000 0.458 429 Q N -0.985 118.527 119.800 -0.481 0.000 2.304 429 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 429 Q C -0.081 175.469 176.000 -0.750 0.000 0.936 429 Q CA 0.630 55.965 55.803 -0.779 0.000 0.878 429 Q CB 0.469 28.402 28.738 -1.341 0.000 0.983 429 Q HN 0.115 nan 8.270 nan 0.000 0.516 430 F N 0.631 120.481 119.950 -0.167 0.000 2.540 430 F HA 0.335 4.862 4.527 0.000 0.000 0.317 430 F C 0.867 176.579 175.800 -0.147 0.000 1.104 430 F CA -1.381 56.526 58.000 -0.154 0.000 0.913 430 F CB 1.314 40.216 39.000 -0.165 0.000 1.170 430 F HN -0.229 nan 8.300 nan 0.000 0.450 431 D N 1.642 122.076 120.400 0.057 0.000 2.123 431 D HA 0.079 4.719 4.640 0.000 0.000 0.200 431 D C 0.526 176.829 176.300 0.005 0.000 0.976 431 D CA 1.772 55.762 54.000 -0.017 0.000 0.831 431 D CB 0.565 41.336 40.800 -0.049 0.000 0.974 431 D HN 0.297 nan 8.370 nan 0.000 0.469 432 I N 0.280 120.864 120.570 0.023 0.000 2.828 432 I HA 0.366 4.536 4.170 0.000 0.000 0.302 432 I C -0.580 175.522 176.117 -0.025 0.000 1.101 432 I CA -1.108 60.202 61.300 0.017 0.000 1.031 432 I CB 2.937 40.943 38.000 0.011 0.000 1.231 432 I HN -0.192 nan 8.210 nan 0.000 0.427 433 I N 0.963 121.516 120.570 -0.028 0.000 2.865 433 I HA 0.633 4.803 4.170 0.000 0.000 0.302 433 I C -1.460 174.625 176.117 -0.054 0.000 1.140 433 I CA -0.764 60.450 61.300 -0.145 0.000 1.021 433 I CB 2.324 40.213 38.000 -0.185 0.000 1.233 433 I HN 0.487 nan 8.210 nan 0.000 0.427 434 F N 1.856 121.654 119.950 -0.253 0.000 2.460 434 F HA 0.662 5.190 4.527 0.000 0.000 0.341 434 F C -0.657 174.958 175.800 -0.307 0.000 1.130 434 F CA -0.736 57.107 58.000 -0.261 0.000 0.962 434 F CB 0.703 39.563 39.000 -0.232 0.000 1.171 434 F HN 0.645 nan 8.300 nan 0.000 0.436 435 H N 4.576 123.315 119.070 -0.551 0.000 2.458 435 H HA 0.672 5.228 4.556 0.000 0.000 0.330 435 H C -1.083 174.004 175.328 -0.401 0.000 1.111 435 H CA -0.920 54.743 56.048 -0.641 0.000 1.245 435 H CB 1.389 30.527 29.762 -1.041 0.000 1.456 435 H HN 0.793 nan 8.280 nan 0.000 0.488 436 I N 6.536 126.613 120.570 -0.821 0.000 2.493 436 I HA 0.193 4.363 4.170 0.000 0.000 0.279 436 I C 1.318 177.056 176.117 -0.631 0.000 1.045 436 I CA -0.506 60.508 61.300 -0.478 0.000 1.106 436 I CB 1.406 39.253 38.000 -0.254 0.000 1.216 436 I HN 0.688 nan 8.210 nan 0.000 0.459 437 R N 5.033 125.286 120.500 -0.411 0.000 2.122 437 R HA -0.091 4.249 4.340 0.000 0.000 0.236 437 R C 0.256 176.475 176.300 -0.136 0.000 1.129 437 R CA 1.630 57.626 56.100 -0.173 0.000 0.925 437 R CB 0.251 30.603 30.300 0.087 0.000 0.850 437 R HN 0.455 nan 8.270 nan 0.000 0.431 438 K N 0.828 121.183 120.400 -0.075 0.000 2.206 438 K HA 0.186 4.507 4.320 0.000 0.000 0.264 438 K C -0.768 175.801 176.600 -0.051 0.000 0.967 438 K CA -0.329 55.933 56.287 -0.042 0.000 0.844 438 K CB 2.079 34.579 32.500 0.001 0.000 1.099 438 K HN 0.300 nan 8.250 nan 0.000 0.441 439 T N -1.598 112.932 114.554 -0.040 0.000 2.916 439 T HA 0.627 4.978 4.350 0.000 0.000 0.292 439 T C -0.236 174.468 174.700 0.008 0.000 1.064 439 T CA -0.910 61.172 62.100 -0.030 0.000 1.011 439 T CB 1.663 70.489 68.868 -0.070 0.000 1.152 439 T HN 0.535 nan 8.240 nan 0.000 0.510 440 S N -0.513 115.195 115.700 0.014 0.000 2.661 440 S HA 0.791 5.261 4.470 0.000 0.000 0.285 440 S C -3.326 171.276 174.600 0.004 0.000 1.138 440 S CA -1.790 56.421 58.200 0.017 0.000 0.855 440 S CB 1.037 64.254 63.200 0.028 0.000 1.136 440 S HN 0.539 nan 8.310 nan 0.000 0.484 441 P HA 0.185 nan 4.420 nan 0.000 0.268 441 P C -0.053 177.153 177.300 -0.157 0.000 1.204 441 P CA -0.039 63.018 63.100 -0.071 0.000 0.768 441 P CB 0.394 32.024 31.700 -0.117 0.000 0.842 442 S N 2.479 118.170 115.700 -0.016 0.000 2.589 442 S HA 0.144 4.614 4.470 0.000 0.000 0.265 442 S C -0.292 174.263 174.600 -0.075 0.000 1.342 442 S CA -0.232 58.037 58.200 0.115 0.000 1.005 442 S CB -0.160 63.269 63.200 0.382 0.000 0.909 442 S HN 0.397 nan 8.310 nan 0.000 0.555 443 H N 0.592 119.750 119.070 0.146 0.000 2.661 443 H HA 0.394 4.950 4.556 0.000 0.000 0.290 443 H C -0.383 174.990 175.328 0.076 0.000 1.082 443 H CA -0.805 55.299 56.048 0.093 0.000 1.234 443 H CB 0.162 29.967 29.762 0.073 0.000 1.387 443 H HN 0.427 nan 8.280 nan 0.000 0.476 444 I N 3.093 123.741 120.570 0.130 0.000 2.578 444 I HA -0.047 4.123 4.170 0.000 0.000 0.286 444 I C 1.065 177.223 176.117 0.069 0.000 1.126 444 I CA 0.302 61.654 61.300 0.086 0.000 1.380 444 I CB -0.151 37.881 38.000 0.054 0.000 1.408 444 I HN 0.617 nan 8.210 nan 0.000 0.532 445 K N 0.000 120.426 120.400 0.043 0.000 2.780 445 K HA 0.000 4.320 4.320 0.000 0.000 0.191 445 K CA 0.000 56.296 56.287 0.015 0.000 0.838 445 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 445 K HN 0.000 nan 8.250 nan 0.000 0.543