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 3k38_1_P DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.184 177.300 -0.194 0.000 1.155 78 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 78 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 79 E N -0.024 120.073 120.200 -0.171 0.000 2.320 79 E HA 0.563 4.913 4.350 -0.000 0.000 0.264 79 E C -0.968 175.530 176.600 -0.169 0.000 0.923 79 E CA -0.507 55.747 56.400 -0.244 0.000 0.796 79 E CB 0.856 30.507 29.700 -0.082 0.000 1.262 79 E HN 0.413 nan 8.360 nan 0.000 0.428 80 W N 1.401 122.691 121.300 -0.018 0.000 2.274 80 W HA 0.097 4.757 4.660 -0.000 0.000 0.345 80 W C 0.608 177.023 176.519 -0.175 0.000 1.265 80 W CA -0.326 56.940 57.345 -0.132 0.000 1.293 80 W CB 0.304 29.625 29.460 -0.231 0.000 1.175 80 W HN 0.334 nan 8.180 nan 0.000 0.577 81 T N 0.054 114.625 114.554 0.027 0.000 2.934 81 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 81 T C -1.106 173.368 174.700 -0.376 0.000 1.005 81 T CA -0.662 61.407 62.100 -0.051 0.000 1.041 81 T CB 1.109 69.991 68.868 0.024 0.000 1.042 81 T HN 0.316 nan 8.240 nan 0.000 0.505 82 Y N 0.043 120.306 120.300 -0.062 0.000 2.553 82 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 82 Y C -2.365 173.392 175.900 -0.240 0.000 1.019 82 Y CA -2.733 55.248 58.100 -0.198 0.000 1.032 82 Y CB 1.849 40.224 38.460 -0.141 0.000 1.284 82 Y HN 0.517 nan 8.280 nan 0.000 0.466 83 P HA 0.177 nan 4.420 nan 0.000 0.267 83 P C -0.877 176.385 177.300 -0.064 0.000 1.205 83 P CA 0.056 63.036 63.100 -0.200 0.000 0.765 83 P CB 1.053 32.536 31.700 -0.361 0.000 0.828 84 R N 1.529 122.020 120.500 -0.014 0.000 2.944 84 R HA 0.559 4.899 4.340 -0.000 0.000 0.233 84 R C -0.142 176.163 176.300 0.008 0.000 1.346 84 R CA -1.244 54.855 56.100 -0.003 0.000 1.082 84 R CB -0.052 30.253 30.300 0.008 0.000 1.434 84 R HN 0.235 nan 8.270 nan 0.000 0.510 85 L N 0.957 122.186 121.223 0.009 0.000 2.490 85 L HA 0.061 4.401 4.340 -0.000 0.000 0.274 85 L C 0.042 176.931 176.870 0.031 0.000 1.201 85 L CA 0.881 55.735 54.840 0.024 0.000 0.869 85 L CB 0.613 42.683 42.059 0.019 0.000 1.123 85 L HN 0.563 nan 8.230 nan 0.000 0.484 86 S N 1.229 116.958 115.700 0.050 0.000 2.579 86 S HA 0.117 4.587 4.470 -0.000 0.000 0.275 86 S C 0.088 174.707 174.600 0.031 0.000 1.345 86 S CA -0.892 57.335 58.200 0.045 0.000 1.031 86 S CB 0.330 63.577 63.200 0.079 0.000 0.892 86 S HN 0.686 nan 8.310 nan 0.000 0.529 87 c N 3.575 122.178 118.600 0.005 0.000 2.700 87 c HA 0.289 4.859 4.570 -0.000 0.000 0.397 87 c C -1.757 172.337 174.090 0.007 0.000 1.301 87 c CA -1.052 55.274 56.329 -0.005 0.000 2.219 87 c CB -0.951 41.539 42.510 -0.032 0.000 2.699 87 c HN 0.606 nan 8.230 nan 0.000 0.669 88 P HA 0.519 nan 4.420 nan 0.000 0.275 88 P C -0.111 177.199 177.300 0.017 0.000 1.228 88 P CA 0.653 63.767 63.100 0.025 0.000 0.786 88 P CB 0.496 32.205 31.700 0.016 0.000 0.927 89 G N -0.448 108.383 108.800 0.052 0.000 2.358 89 G HA2 0.381 4.341 3.960 -0.000 0.000 0.301 89 G HA3 0.381 4.341 3.960 -0.000 0.000 0.301 89 G C -0.390 174.602 174.900 0.152 0.000 1.539 89 G CA -0.101 45.033 45.100 0.056 0.000 0.893 89 G HN 0.486 nan 8.290 nan 0.000 0.636 90 S N -1.717 114.095 115.700 0.188 0.000 2.817 90 S HA 0.578 5.048 4.470 -0.000 0.000 0.262 90 S C 0.335 175.194 174.600 0.431 0.000 1.051 90 S CA 0.797 59.192 58.200 0.325 0.000 1.185 90 S CB 1.017 64.338 63.200 0.203 0.000 1.152 90 S HN 1.448 nan 8.310 nan 0.000 0.653 91 T N 0.927 115.657 114.554 0.293 0.000 2.894 91 T HA 0.669 5.019 4.350 -0.000 0.000 0.309 91 T C -1.912 172.884 174.700 0.160 0.000 1.208 91 T CA -0.413 61.873 62.100 0.310 0.000 1.016 91 T CB 0.885 69.894 68.868 0.236 0.000 1.192 91 T HN 0.094 nan 8.240 nan 0.000 0.491 92 F N 2.833 122.690 119.950 -0.156 0.000 2.377 92 F HA 0.653 5.180 4.527 -0.000 0.000 0.328 92 F C 0.810 176.633 175.800 0.038 0.000 1.094 92 F CA -0.329 57.570 58.000 -0.167 0.000 1.093 92 F CB 1.404 40.271 39.000 -0.222 0.000 1.214 92 F HN 0.365 nan 8.300 nan 0.000 0.518 93 Q N 0.933 120.820 119.800 0.144 0.000 2.456 93 Q HA 0.214 4.553 4.340 -0.000 0.000 0.283 93 Q C -0.968 174.974 176.000 -0.097 0.000 1.084 93 Q CA -1.189 54.685 55.803 0.118 0.000 0.801 93 Q CB 2.451 31.197 28.738 0.014 0.000 1.434 93 Q HN 0.515 nan 8.270 nan 0.000 0.419 94 K N 0.689 120.936 120.400 -0.256 0.000 2.430 94 K HA 0.150 4.469 4.320 -0.000 0.000 0.280 94 K C 0.229 176.601 176.600 -0.381 0.000 1.063 94 K CA 0.495 56.343 56.287 -0.730 0.000 1.071 94 K CB 0.304 32.630 32.500 -0.288 0.000 0.899 94 K HN 0.701 nan 8.250 nan 0.000 0.473 95 A N 4.837 127.411 122.820 -0.410 0.000 1.938 95 A HA 0.197 4.517 4.320 -0.000 0.000 0.207 95 A C -0.153 177.364 177.584 -0.112 0.000 1.292 95 A CA 0.265 52.189 52.037 -0.188 0.000 0.700 95 A CB 0.249 19.163 19.000 -0.144 0.000 0.947 95 A HN 0.591 nan 8.150 nan 0.000 0.476 96 L N -1.182 119.981 121.223 -0.102 0.000 2.549 96 L HA 0.659 4.998 4.340 -0.000 0.000 0.259 96 L C -1.992 174.872 176.870 -0.010 0.000 0.934 96 L CA -0.510 54.311 54.840 -0.031 0.000 0.865 96 L CB 2.068 44.125 42.059 -0.003 0.000 1.352 96 L HN 0.237 nan 8.230 nan 0.000 0.410 97 L N 5.485 126.716 121.223 0.014 0.000 2.313 97 L HA 0.692 5.032 4.340 -0.000 0.000 0.283 97 L C -1.336 175.565 176.870 0.051 0.000 1.013 97 L CA -0.215 54.649 54.840 0.040 0.000 0.816 97 L CB 1.404 43.487 42.059 0.041 0.000 1.236 97 L HN 0.464 nan 8.230 nan 0.000 0.419 98 I N 4.381 124.988 120.570 0.062 0.000 2.371 98 I HA 0.296 4.466 4.170 -0.000 0.000 0.282 98 I C 0.045 176.238 176.117 0.127 0.000 1.031 98 I CA -0.068 61.288 61.300 0.093 0.000 1.180 98 I CB 0.854 38.908 38.000 0.091 0.000 1.336 98 I HN 0.668 nan 8.210 nan 0.000 0.467 99 S N 8.564 124.325 115.700 0.101 0.000 2.252 99 S HA 0.446 4.916 4.470 -0.000 0.000 0.187 99 S C -1.695 172.904 174.600 -0.002 0.000 1.587 99 S CA -1.203 57.051 58.200 0.090 0.000 1.215 99 S CB 0.740 63.968 63.200 0.046 0.000 1.085 99 S HN 0.269 nan 8.310 nan 0.000 0.466 100 P HA -0.075 nan 4.420 nan 0.000 0.220 100 P C 0.855 177.970 177.300 -0.308 0.000 1.148 100 P CA 1.023 64.049 63.100 -0.124 0.000 0.803 100 P CB -0.005 31.511 31.700 -0.307 0.000 0.782 101 H N -1.326 117.679 119.070 -0.109 0.000 2.551 101 H HA 0.187 4.743 4.556 -0.000 0.000 0.266 101 H C 1.711 176.839 175.328 -0.333 0.000 0.977 101 H CA 0.367 56.255 56.048 -0.267 0.000 1.163 101 H CB 0.055 29.589 29.762 -0.380 0.000 1.381 101 H HN 0.034 nan 8.280 nan 0.000 0.581 102 R N 0.515 120.774 120.500 -0.402 0.000 2.303 102 R HA -0.087 4.253 4.340 -0.000 0.000 0.225 102 R C 0.413 176.261 176.300 -0.753 0.000 1.114 102 R CA 0.666 56.382 56.100 -0.640 0.000 1.007 102 R CB -0.286 29.463 30.300 -0.920 0.000 0.861 102 R HN 0.300 nan 8.270 nan 0.000 0.471 103 F N -2.226 117.675 119.950 -0.082 0.000 2.688 103 F HA 0.328 4.855 4.527 -0.000 0.000 0.310 103 F C 1.714 177.453 175.800 -0.103 0.000 1.098 103 F CA -0.370 57.579 58.000 -0.085 0.000 1.228 103 F CB 0.251 39.198 39.000 -0.087 0.000 1.042 103 F HN -0.127 nan 8.300 nan 0.000 0.557 104 G N -0.031 108.745 108.800 -0.039 0.000 3.371 104 G HA2 0.126 4.086 3.960 -0.000 0.000 0.248 104 G HA3 0.126 4.086 3.960 -0.000 0.000 0.248 104 G C 0.112 174.958 174.900 -0.089 0.000 1.161 104 G CA -0.236 44.808 45.100 -0.093 0.000 0.796 104 G HN 0.173 nan 8.290 nan 0.000 0.539 105 E N -0.204 119.976 120.200 -0.034 0.000 2.415 105 E HA 0.213 4.563 4.350 -0.000 0.000 0.262 105 E C 1.381 177.984 176.600 0.005 0.000 1.038 105 E CA 0.154 56.549 56.400 -0.008 0.000 0.921 105 E CB 0.593 30.300 29.700 0.010 0.000 0.950 105 E HN -0.015 nan 8.360 nan 0.000 0.438 106 T N 2.190 116.756 114.554 0.020 0.000 2.720 106 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 106 T C 1.240 175.950 174.700 0.017 0.000 1.037 106 T CA 1.033 63.147 62.100 0.023 0.000 1.144 106 T CB 0.001 68.889 68.868 0.033 0.000 0.864 106 T HN 0.282 nan 8.240 nan 0.000 0.444 107 K N 1.072 121.484 120.400 0.020 0.000 2.439 107 K HA 0.111 4.431 4.320 -0.000 0.000 0.197 107 K C 1.347 177.959 176.600 0.020 0.000 1.041 107 K CA 0.132 56.430 56.287 0.019 0.000 0.970 107 K CB -0.371 32.141 32.500 0.020 0.000 0.773 107 K HN 0.414 nan 8.250 nan 0.000 0.479 108 G N 0.728 109.542 108.800 0.023 0.000 2.532 108 G HA2 0.140 4.100 3.960 -0.000 0.000 0.291 108 G HA3 0.140 4.100 3.960 -0.000 0.000 0.291 108 G C 0.104 175.014 174.900 0.017 0.000 1.349 108 G CA -0.483 44.635 45.100 0.030 0.000 1.038 108 G HN 0.100 nan 8.290 nan 0.000 0.518 109 N N -0.373 118.334 118.700 0.012 0.000 2.451 109 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 109 N C -0.491 175.009 175.510 -0.016 0.000 1.410 109 N CA -0.155 52.892 53.050 -0.005 0.000 0.884 109 N CB 1.230 39.709 38.487 -0.014 0.000 1.332 109 N HN 0.250 nan 8.380 nan 0.000 0.498 110 S N -0.009 115.689 115.700 -0.003 0.000 2.689 110 S HA 0.763 5.233 4.470 -0.000 0.000 0.306 110 S C 0.124 174.717 174.600 -0.013 0.000 1.104 110 S CA -0.681 57.508 58.200 -0.018 0.000 0.973 110 S CB 2.326 65.520 63.200 -0.009 0.000 1.121 110 S HN 0.223 nan 8.310 nan 0.000 0.523 111 A N 2.230 125.034 122.820 -0.026 0.000 3.253 111 A HA 0.477 4.796 4.320 -0.000 0.000 0.290 111 A C -2.836 174.724 177.584 -0.041 0.000 0.950 111 A CA -1.412 50.614 52.037 -0.019 0.000 0.986 111 A CB -0.145 18.852 19.000 -0.005 0.000 1.104 111 A HN 0.477 nan 8.150 nan 0.000 0.481 112 P HA 0.071 nan 4.420 nan 0.000 0.264 112 P C -0.054 177.187 177.300 -0.098 0.000 1.193 112 P CA 0.526 63.522 63.100 -0.173 0.000 0.763 112 P CB 0.747 32.192 31.700 -0.424 0.000 0.810 113 L N 3.983 125.161 121.223 -0.076 0.000 2.426 113 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 113 L C 1.138 178.089 176.870 0.135 0.000 1.169 113 L CA -0.496 54.354 54.840 0.017 0.000 0.836 113 L CB 0.063 42.088 42.059 -0.057 0.000 1.112 113 L HN 0.280 nan 8.230 nan 0.000 0.465 114 I N 4.493 125.194 120.570 0.219 0.000 2.436 114 I HA 0.139 4.308 4.170 -0.000 0.000 0.289 114 I C 0.056 176.323 176.117 0.250 0.000 1.083 114 I CA 0.122 61.598 61.300 0.292 0.000 1.372 114 I CB 0.401 38.585 38.000 0.307 0.000 1.408 114 I HN 0.427 nan 8.210 nan 0.000 0.516 115 I N 4.759 125.464 120.570 0.226 0.000 3.264 115 I HA 0.770 4.940 4.170 -0.000 0.000 0.315 115 I C -0.497 175.684 176.117 0.107 0.000 1.154 115 I CA -0.762 60.612 61.300 0.123 0.000 0.962 115 I CB 2.013 40.026 38.000 0.022 0.000 1.265 115 I HN 0.427 nan 8.210 nan 0.000 0.463 116 R N 0.054 120.588 120.500 0.058 0.000 2.752 116 R HA 0.313 4.653 4.340 -0.000 0.000 0.277 116 R C -1.267 175.063 176.300 0.050 0.000 1.024 116 R CA -0.933 55.184 56.100 0.028 0.000 0.866 116 R CB 1.496 31.825 30.300 0.047 0.000 1.278 116 R HN 0.796 nan 8.270 nan 0.000 0.473 117 E N 0.396 120.621 120.200 0.041 0.000 2.183 117 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 117 E C -2.446 174.285 176.600 0.217 0.000 1.364 117 E CA 0.571 57.066 56.400 0.158 0.000 0.700 117 E CB -1.096 28.725 29.700 0.203 0.000 1.106 117 E HN 0.242 nan 8.360 nan 0.000 0.347 118 P HA 0.318 nan 4.420 nan 0.000 0.274 118 P C -0.212 177.050 177.300 -0.063 0.000 1.237 118 P CA -0.128 63.033 63.100 0.101 0.000 0.793 118 P CB 0.530 32.374 31.700 0.240 0.000 0.977 119 F N -1.112 118.607 119.950 -0.385 0.000 2.773 119 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 119 F C -1.748 173.849 175.800 -0.339 0.000 1.160 119 F CA -1.285 56.062 58.000 -1.088 0.000 0.920 119 F CB 0.818 39.377 39.000 -0.735 0.000 1.323 119 F HN 0.055 nan 8.300 nan 0.000 0.457 120 I N 1.632 122.118 120.570 -0.140 0.000 2.608 120 I HA 0.830 5.000 4.170 -0.000 0.000 0.295 120 I C -0.806 175.415 176.117 0.173 0.000 1.049 120 I CA -1.150 60.074 61.300 -0.127 0.000 1.063 120 I CB 2.041 39.554 38.000 -0.812 0.000 1.248 120 I HN 1.016 nan 8.210 nan 0.000 0.424 121 A N 4.217 127.254 122.820 0.362 0.000 2.549 121 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 121 A C -1.547 176.401 177.584 0.607 0.000 1.061 121 A CA -0.416 51.948 52.037 0.545 0.000 0.690 121 A CB 1.691 21.116 19.000 0.708 0.000 1.287 121 A HN 0.736 nan 8.150 nan 0.000 0.402 122 c N 0.882 119.760 118.600 0.462 0.000 2.547 122 c HA 0.875 5.445 4.570 -0.000 0.000 0.313 122 c C 0.999 175.133 174.090 0.074 0.000 1.191 122 c CA -0.092 56.440 56.329 0.338 0.000 1.474 122 c CB 1.261 43.949 42.510 0.296 0.000 2.081 122 c HN 1.244 nan 8.230 nan 0.000 0.476 123 G N 2.130 110.871 108.800 -0.099 0.000 2.753 123 G HA2 0.605 4.565 3.960 -0.000 0.000 0.285 123 G HA3 0.605 4.565 3.960 -0.000 0.000 0.285 123 G C -1.603 173.143 174.900 -0.257 0.000 1.344 123 G CA -0.677 44.101 45.100 -0.538 0.000 1.050 123 G HN 0.449 nan 8.290 nan 0.000 0.532 124 P HA -0.037 nan 4.420 nan 0.000 0.223 124 P C 0.814 178.074 177.300 -0.067 0.000 1.151 124 P CA 1.324 64.356 63.100 -0.114 0.000 0.787 124 P CB 0.221 31.867 31.700 -0.089 0.000 0.788 125 K N -1.986 118.369 120.400 -0.076 0.000 2.450 125 K HA 0.296 4.616 4.320 -0.000 0.000 0.206 125 K C 0.701 177.318 176.600 0.029 0.000 1.148 125 K CA -0.273 56.006 56.287 -0.013 0.000 1.014 125 K CB 0.926 33.423 32.500 -0.003 0.000 0.966 125 K HN -0.073 nan 8.250 nan 0.000 0.566 126 E N 0.491 120.727 120.200 0.059 0.000 2.366 126 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 126 E C -1.543 175.180 176.600 0.205 0.000 0.923 126 E CA -1.000 55.476 56.400 0.126 0.000 0.761 126 E CB 2.291 32.091 29.700 0.168 0.000 1.231 126 E HN 0.220 nan 8.360 nan 0.000 0.443 127 c N 3.027 121.725 118.600 0.163 0.000 2.329 127 c HA 0.493 5.063 4.570 -0.000 0.000 0.329 127 c C -0.246 173.882 174.090 0.063 0.000 1.275 127 c CA -0.696 55.747 56.329 0.190 0.000 1.726 127 c CB 0.446 43.043 42.510 0.145 0.000 2.291 127 c HN 0.541 nan 8.230 nan 0.000 0.514 128 K N 1.591 122.005 120.400 0.023 0.000 2.206 128 K HA 0.292 4.612 4.320 -0.000 0.000 0.264 128 K C -0.342 176.004 176.600 -0.425 0.000 0.967 128 K CA -0.271 55.785 56.287 -0.386 0.000 0.844 128 K CB 0.977 32.926 32.500 -0.918 0.000 1.099 128 K HN 0.814 nan 8.250 nan 0.000 0.441 129 H N 4.264 122.988 119.070 -0.576 0.000 2.705 129 H HA 0.188 4.743 4.556 -0.000 0.000 0.291 129 H C -0.952 173.954 175.328 -0.704 0.000 1.085 129 H CA -0.684 55.082 56.048 -0.471 0.000 1.357 129 H CB 0.283 29.877 29.762 -0.279 0.000 1.419 129 H HN 0.351 nan 8.280 nan 0.000 0.462 130 F N 3.030 122.652 119.950 -0.546 0.000 2.408 130 F HA 0.635 5.162 4.527 -0.000 0.000 0.325 130 F C 0.358 175.744 175.800 -0.690 0.000 1.082 130 F CA -0.165 57.361 58.000 -0.788 0.000 1.032 130 F CB 1.746 39.915 39.000 -1.385 0.000 1.259 130 F HN 0.634 nan 8.300 nan 0.000 0.503 131 A N 1.035 123.691 122.820 -0.273 0.000 2.586 131 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 131 A C -2.029 175.510 177.584 -0.074 0.000 1.062 131 A CA -0.838 51.105 52.037 -0.157 0.000 0.666 131 A CB 0.935 19.801 19.000 -0.223 0.000 1.281 131 A HN 0.655 nan 8.150 nan 0.000 0.421 132 L N 1.330 122.548 121.223 -0.009 0.000 2.272 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 132 L C 0.439 177.277 176.870 -0.053 0.000 1.032 132 L CA -0.401 54.436 54.840 -0.005 0.000 0.810 132 L CB 1.685 43.776 42.059 0.053 0.000 1.205 132 L HN 0.783 nan 8.230 nan 0.000 0.422 133 T N 0.263 114.775 114.554 -0.069 0.000 2.925 133 T HA 0.279 4.628 4.350 -0.000 0.000 0.285 133 T C 0.658 175.375 174.700 0.028 0.000 1.021 133 T CA -0.429 61.650 62.100 -0.035 0.000 1.042 133 T CB 0.739 69.532 68.868 -0.125 0.000 1.037 133 T HN 0.531 nan 8.240 nan 0.000 0.481 134 H N 3.230 122.415 119.070 0.191 0.000 2.536 134 H HA 0.078 4.634 4.556 -0.000 0.000 0.276 134 H C -0.284 175.233 175.328 0.316 0.000 1.019 134 H CA 0.140 56.338 56.048 0.250 0.000 1.159 134 H CB -0.204 29.696 29.762 0.230 0.000 1.373 134 H HN 0.779 nan 8.280 nan 0.000 0.584 135 Y N -0.190 120.260 120.300 0.250 0.000 3.305 135 Y HA -0.204 4.346 4.550 -0.000 0.000 0.209 135 Y C -0.241 175.740 175.900 0.134 0.000 1.354 135 Y CA 0.267 58.483 58.100 0.194 0.000 1.392 135 Y CB -1.430 37.087 38.460 0.095 0.000 1.446 135 Y HN 0.410 nan 8.280 nan 0.000 0.553 136 A N -0.200 122.812 122.820 0.320 0.000 2.589 136 A HA 0.988 5.308 4.320 -0.000 0.000 0.296 136 A C -0.985 176.759 177.584 0.268 0.000 1.062 136 A CA -0.172 52.055 52.037 0.317 0.000 0.686 136 A CB 1.086 20.316 19.000 0.383 0.000 1.282 136 A HN 1.266 nan 8.150 nan 0.000 0.404 137 A N 0.509 123.480 122.820 0.252 0.000 2.386 137 A HA 0.857 5.177 4.320 -0.000 0.000 0.308 137 A C -0.657 177.042 177.584 0.191 0.000 1.128 137 A CA -0.568 51.574 52.037 0.175 0.000 0.789 137 A CB 1.568 20.637 19.000 0.114 0.000 1.325 137 A HN 0.907 nan 8.150 nan 0.000 0.437 138 Q N 1.086 120.930 119.800 0.072 0.000 2.331 138 Q HA 0.465 4.805 4.340 -0.000 0.000 0.267 138 Q C -2.704 173.271 176.000 -0.042 0.000 1.006 138 Q CA -2.204 53.582 55.803 -0.029 0.000 0.818 138 Q CB 2.319 30.798 28.738 -0.431 0.000 1.276 138 Q HN 0.536 nan 8.270 nan 0.000 0.450 139 P HA 0.308 nan 4.420 nan 0.000 0.272 139 P C -0.510 176.834 177.300 0.072 0.000 1.223 139 P CA 0.204 63.353 63.100 0.081 0.000 0.784 139 P CB 1.358 33.083 31.700 0.041 0.000 0.923 140 G N -0.253 108.551 108.800 0.006 0.000 2.561 140 G HA2 0.503 4.463 3.960 -0.000 0.000 0.310 140 G HA3 0.503 4.463 3.960 -0.000 0.000 0.310 140 G C -0.315 174.294 174.900 -0.485 0.000 1.292 140 G CA -0.155 44.876 45.100 -0.115 0.000 0.811 140 G HN 0.476 nan 8.290 nan 0.000 0.482 141 G N -1.529 106.977 108.800 -0.490 0.000 3.596 141 G HA2 0.387 4.347 3.960 -0.000 0.000 0.274 141 G HA3 0.387 4.347 3.960 -0.000 0.000 0.274 141 G C -0.366 174.088 174.900 -0.743 0.000 1.007 141 G CA 0.114 44.794 45.100 -0.700 0.000 0.825 141 G HN 0.326 nan 8.290 nan 0.000 0.508 142 Y N 0.399 120.607 120.300 -0.154 0.000 2.669 142 Y HA 0.351 4.901 4.550 -0.000 0.000 0.302 142 Y C 1.022 177.022 175.900 0.167 0.000 1.000 142 Y CA -1.388 56.721 58.100 0.016 0.000 1.222 142 Y CB 0.092 38.597 38.460 0.075 0.000 1.209 142 Y HN 0.111 nan 8.280 nan 0.000 0.571 143 Y N -0.820 119.569 120.300 0.148 0.000 2.314 143 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 143 Y C 1.235 177.186 175.900 0.084 0.000 1.129 143 Y CA -0.152 58.035 58.100 0.146 0.000 1.201 143 Y CB -0.618 37.943 38.460 0.168 0.000 0.999 143 Y HN 0.201 nan 8.280 nan 0.000 0.541 144 N N 0.576 119.405 118.700 0.215 0.000 2.411 144 N HA 0.195 4.935 4.740 -0.000 0.000 0.265 144 N C 1.058 176.616 175.510 0.081 0.000 1.266 144 N CA 1.437 54.559 53.050 0.119 0.000 0.889 144 N CB 0.178 38.717 38.487 0.087 0.000 1.069 144 N HN 0.535 nan 8.380 nan 0.000 0.476 145 G N 1.793 110.603 108.800 0.018 0.000 2.176 145 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 145 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 145 G C 0.822 175.602 174.900 -0.200 0.000 0.986 145 G CA 0.615 45.696 45.100 -0.032 0.000 0.643 145 G HN 0.745 nan 8.290 nan 0.000 0.522 146 T N -2.093 112.311 114.554 -0.251 0.000 3.113 146 T HA 0.248 4.598 4.350 -0.000 0.000 0.256 146 T C 1.909 176.442 174.700 -0.278 0.000 1.131 146 T CA 1.025 62.771 62.100 -0.589 0.000 1.074 146 T CB 0.018 68.770 68.868 -0.193 0.000 0.944 146 T HN 0.396 nan 8.240 nan 0.000 0.516 147 R N 0.871 121.242 120.500 -0.215 0.000 2.161 147 R HA 0.215 4.554 4.340 -0.000 0.000 0.213 147 R C 1.525 177.752 176.300 -0.122 0.000 1.055 147 R CA 0.358 56.251 56.100 -0.345 0.000 0.996 147 R CB -0.227 29.839 30.300 -0.390 0.000 0.901 147 R HN 0.505 nan 8.270 nan 0.000 0.456 148 G N 0.167 108.947 108.800 -0.034 0.000 2.606 148 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.252 148 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.252 148 G C -0.107 174.924 174.900 0.220 0.000 1.206 148 G CA -0.417 44.720 45.100 0.061 0.000 0.861 148 G HN 0.028 nan 8.290 nan 0.000 0.561 149 D N -0.280 120.202 120.400 0.136 0.000 2.338 149 D HA 0.028 4.667 4.640 -0.000 0.000 0.224 149 D C 0.928 177.273 176.300 0.074 0.000 0.967 149 D CA 0.599 54.684 54.000 0.142 0.000 0.896 149 D CB 0.408 41.262 40.800 0.090 0.000 1.028 149 D HN 0.263 nan 8.370 nan 0.000 0.493 150 R N 1.560 121.992 120.500 -0.114 0.000 2.207 150 R HA 0.358 4.698 4.340 -0.000 0.000 0.334 150 R C -0.474 175.783 176.300 -0.072 0.000 1.013 150 R CA -0.312 55.566 56.100 -0.370 0.000 0.858 150 R CB 0.840 30.624 30.300 -0.860 0.000 1.094 150 R HN 0.183 nan 8.270 nan 0.000 0.457 151 N N -0.046 118.729 118.700 0.125 0.000 2.934 151 N HA 0.154 4.894 4.740 -0.000 0.000 0.253 151 N C -0.435 175.234 175.510 0.265 0.000 1.466 151 N CA -1.073 52.086 53.050 0.180 0.000 0.858 151 N CB 0.985 39.593 38.487 0.202 0.000 1.459 151 N HN 0.096 nan 8.380 nan 0.000 0.532 152 K N -0.393 120.125 120.400 0.197 0.000 2.504 152 K HA 0.219 4.539 4.320 -0.000 0.000 0.195 152 K C 0.647 177.370 176.600 0.206 0.000 1.036 152 K CA 0.706 57.104 56.287 0.184 0.000 0.984 152 K CB -0.288 32.283 32.500 0.118 0.000 0.788 152 K HN 0.431 nan 8.250 nan 0.000 0.488 153 L N -0.131 121.237 121.223 0.241 0.000 2.513 153 L HA 0.115 4.454 4.340 -0.000 0.000 0.222 153 L C 0.779 177.972 176.870 0.538 0.000 1.096 153 L CA -0.322 54.698 54.840 0.301 0.000 0.857 153 L CB 0.220 42.394 42.059 0.192 0.000 1.026 153 L HN -0.052 nan 8.230 nan 0.000 0.469 154 R N 0.205 120.946 120.500 0.402 0.000 2.570 154 R HA 0.160 4.500 4.340 -0.000 0.000 0.277 154 R C -1.085 175.415 176.300 0.333 0.000 1.039 154 R CA 0.571 56.859 56.100 0.313 0.000 1.065 154 R CB 0.062 30.494 30.300 0.220 0.000 0.964 154 R HN 0.035 nan 8.270 nan 0.000 0.428 155 H N 1.604 120.752 119.070 0.130 0.000 2.974 155 H HA 0.323 4.878 4.556 -0.000 0.000 0.366 155 H C -1.389 173.928 175.328 -0.018 0.000 1.155 155 H CA -0.783 55.332 56.048 0.110 0.000 1.186 155 H CB 1.337 31.243 29.762 0.240 0.000 1.799 155 H HN 0.410 nan 8.280 nan 0.000 0.541 156 L N 4.378 125.642 121.223 0.069 0.000 2.290 156 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 156 L C -0.855 176.017 176.870 0.003 0.000 1.078 156 L CA -0.183 54.688 54.840 0.052 0.000 0.815 156 L CB -0.360 41.758 42.059 0.097 0.000 1.162 156 L HN 0.602 nan 8.230 nan 0.000 0.435 157 I N 2.113 122.609 120.570 -0.123 0.000 3.002 157 I HA 0.966 5.136 4.170 -0.000 0.000 0.310 157 I C -0.449 175.533 176.117 -0.225 0.000 1.087 157 I CA -0.415 60.689 61.300 -0.326 0.000 1.017 157 I CB 2.210 39.775 38.000 -0.725 0.000 1.226 157 I HN 0.638 nan 8.210 nan 0.000 0.443 158 S N 1.856 117.337 115.700 -0.365 0.000 2.570 158 S HA 0.908 5.378 4.470 -0.000 0.000 0.270 158 S C -0.785 173.529 174.600 -0.476 0.000 1.149 158 S CA -0.352 57.505 58.200 -0.572 0.000 0.837 158 S CB 1.398 64.029 63.200 -0.948 0.000 1.124 158 S HN 1.653 nan 8.310 nan 0.000 0.465 159 V N -1.076 118.561 119.914 -0.461 0.000 3.074 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 159 V C -0.162 175.758 176.094 -0.291 0.000 1.117 159 V CA -1.325 60.788 62.300 -0.312 0.000 1.014 159 V CB 1.522 33.217 31.823 -0.214 0.000 1.057 159 V HN 1.210 nan 8.190 nan 0.000 0.438 160 K N 1.845 122.125 120.400 -0.201 0.000 2.447 160 K HA 0.178 4.498 4.320 -0.000 0.000 0.281 160 K C -0.260 176.287 176.600 -0.089 0.000 1.031 160 K CA -0.483 55.720 56.287 -0.139 0.000 1.019 160 K CB 0.513 32.962 32.500 -0.086 0.000 0.918 160 K HN 0.746 nan 8.250 nan 0.000 0.476 161 L N 5.173 126.354 121.223 -0.070 0.000 2.667 161 L HA -0.003 4.337 4.340 -0.000 0.000 0.278 161 L C 1.078 177.935 176.870 -0.021 0.000 1.217 161 L CA 2.284 57.099 54.840 -0.041 0.000 0.935 161 L CB 0.094 42.127 42.059 -0.043 0.000 1.193 161 L HN 1.015 nan 8.230 nan 0.000 0.493 162 G N 2.836 111.629 108.800 -0.012 0.000 2.380 162 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.197 162 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.197 162 G C 0.227 175.127 174.900 -0.001 0.000 1.001 162 G CA -0.282 44.816 45.100 -0.002 0.000 0.668 162 G HN 0.516 nan 8.290 nan 0.000 0.483 163 K N 1.083 121.475 120.400 -0.013 0.000 2.118 163 K HA 0.569 4.889 4.320 -0.000 0.000 0.267 163 K C 0.426 177.021 176.600 -0.009 0.000 0.991 163 K CA -0.710 55.559 56.287 -0.030 0.000 0.916 163 K CB 1.382 33.845 32.500 -0.062 0.000 1.041 163 K HN 0.172 nan 8.250 nan 0.000 0.455 164 I N 4.520 125.075 120.570 -0.025 0.000 2.416 164 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 164 I C -1.870 174.210 176.117 -0.061 0.000 1.051 164 I CA -2.636 58.662 61.300 -0.004 0.000 1.375 164 I CB 0.525 38.530 38.000 0.007 0.000 1.407 164 I HN 0.149 nan 8.210 nan 0.000 0.516 165 P HA 0.081 nan 4.420 nan 0.000 0.256 165 P C 0.005 177.221 177.300 -0.141 0.000 1.688 165 P CA -0.097 62.909 63.100 -0.157 0.000 1.162 165 P CB -0.506 31.054 31.700 -0.234 0.000 1.870 166 T N -1.896 112.589 114.554 -0.115 0.000 2.912 166 T HA 0.229 4.579 4.350 -0.000 0.000 0.280 166 T C 1.505 176.168 174.700 -0.062 0.000 0.989 166 T CA -0.737 61.311 62.100 -0.087 0.000 0.995 166 T CB 0.536 69.355 68.868 -0.081 0.000 1.077 166 T HN -0.077 nan 8.240 nan 0.000 0.531 167 V N 1.179 121.081 119.914 -0.019 0.000 2.278 167 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 167 V C 2.759 178.867 176.094 0.024 0.000 1.062 167 V CA 2.334 64.653 62.300 0.032 0.000 1.038 167 V CB -0.955 30.886 31.823 0.029 0.000 0.646 167 V HN 0.941 nan 8.190 nan 0.000 0.447 168 E N -0.493 119.695 120.200 -0.019 0.000 2.076 168 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 168 E C 2.090 178.660 176.600 -0.050 0.000 0.979 168 E CA 0.906 57.286 56.400 -0.032 0.000 0.807 168 E CB -0.182 29.492 29.700 -0.043 0.000 0.761 168 E HN 0.525 nan 8.360 nan 0.000 0.454 169 N N 0.594 119.251 118.700 -0.071 0.000 2.270 169 N HA -0.026 4.713 4.740 -0.000 0.000 0.181 169 N C 0.359 175.797 175.510 -0.121 0.000 1.016 169 N CA 0.419 53.412 53.050 -0.094 0.000 0.870 169 N CB 0.053 38.478 38.487 -0.104 0.000 0.979 169 N HN -0.100 nan 8.380 nan 0.000 0.431 170 S N 0.287 115.909 115.700 -0.130 0.000 2.585 170 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 170 S C 0.281 174.779 174.600 -0.169 0.000 1.339 170 S CA -0.427 57.644 58.200 -0.215 0.000 1.028 170 S CB 1.216 64.226 63.200 -0.317 0.000 0.906 170 S HN 0.168 nan 8.310 nan 0.000 0.528 171 I N 1.636 122.034 120.570 -0.288 0.000 2.441 171 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 171 I C -1.422 174.438 176.117 -0.429 0.000 0.994 171 I CA -0.972 60.160 61.300 -0.281 0.000 1.144 171 I CB 0.783 38.546 38.000 -0.394 0.000 1.314 171 I HN 0.475 nan 8.210 nan 0.000 0.445 172 F N 6.622 126.344 119.950 -0.380 0.000 2.404 172 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 172 F C 1.301 176.946 175.800 -0.258 0.000 1.120 172 F CA -0.262 57.580 58.000 -0.263 0.000 1.144 172 F CB 0.609 39.510 39.000 -0.165 0.000 1.133 172 F HN 0.551 nan 8.300 nan 0.000 0.495 173 H N 3.734 122.810 119.070 0.009 0.000 2.370 173 H HA 0.206 4.762 4.556 -0.000 0.000 0.304 173 H C 0.459 175.842 175.328 0.093 0.000 1.055 173 H CA 1.197 57.186 56.048 -0.097 0.000 1.373 173 H CB 0.572 30.135 29.762 -0.331 0.000 1.423 173 H HN 0.567 nan 8.280 nan 0.000 0.533 174 M N -1.355 118.408 119.600 0.273 0.000 2.755 174 M HA 0.550 5.030 4.480 -0.000 0.000 0.276 174 M C -1.687 174.543 176.300 -0.116 0.000 1.129 174 M CA -0.889 54.537 55.300 0.209 0.000 0.832 174 M CB 2.120 34.893 32.600 0.287 0.000 1.700 174 M HN -0.070 nan 8.290 nan 0.000 0.518 175 A N 1.955 124.525 122.820 -0.417 0.000 2.520 175 A HA 0.705 5.025 4.320 -0.000 0.000 0.245 175 A C 0.098 177.473 177.584 -0.348 0.000 1.072 175 A CA 0.520 52.104 52.037 -0.755 0.000 0.761 175 A CB -0.541 18.189 19.000 -0.449 0.000 1.004 175 A HN 1.981 nan 8.150 nan 0.000 0.499 176 A N 2.715 125.368 122.820 -0.279 0.000 2.560 176 A HA 0.529 4.849 4.320 -0.000 0.000 0.300 176 A C -0.226 177.308 177.584 -0.082 0.000 1.062 176 A CA -0.172 51.707 52.037 -0.263 0.000 0.767 176 A CB 0.220 19.129 19.000 -0.152 0.000 1.288 176 A HN 1.580 nan 8.150 nan 0.000 0.396 177 W N 1.356 122.663 121.300 0.013 0.000 2.862 177 W HA 0.551 5.210 4.660 -0.000 0.000 0.376 177 W C -0.006 176.538 176.519 0.042 0.000 1.028 177 W CA 0.270 57.627 57.345 0.021 0.000 1.757 177 W CB 0.255 29.733 29.460 0.030 0.000 1.128 177 W HN 0.797 nan 8.180 nan 0.000 0.566 178 S N 0.526 116.302 115.700 0.127 0.000 2.546 178 S HA 0.751 5.220 4.470 -0.000 0.000 0.272 178 S C -0.579 174.027 174.600 0.010 0.000 1.140 178 S CA -0.141 58.149 58.200 0.151 0.000 0.920 178 S CB 1.604 64.934 63.200 0.217 0.000 1.083 178 S HN 0.279 nan 8.310 nan 0.000 0.476 179 G N 1.056 109.890 108.800 0.056 0.000 2.672 179 G HA2 0.760 4.720 3.960 -0.000 0.000 0.292 179 G HA3 0.760 4.720 3.960 -0.000 0.000 0.292 179 G C -1.272 173.592 174.900 -0.061 0.000 1.375 179 G CA -0.464 44.669 45.100 0.055 0.000 0.890 179 G HN 0.919 nan 8.290 nan 0.000 0.476 180 S N -1.515 114.155 115.700 -0.050 0.000 2.587 180 S HA 0.902 5.371 4.470 -0.000 0.000 0.269 180 S C -1.169 173.394 174.600 -0.062 0.000 1.154 180 S CA 0.374 58.418 58.200 -0.261 0.000 0.824 180 S CB 1.457 64.482 63.200 -0.291 0.000 1.118 180 S HN 2.372 nan 8.310 nan 0.000 0.462 181 A N 0.689 123.460 122.820 -0.081 0.000 2.597 181 A HA 0.819 5.139 4.320 -0.000 0.000 0.292 181 A C -0.918 176.705 177.584 0.066 0.000 1.057 181 A CA -0.168 51.801 52.037 -0.112 0.000 0.674 181 A CB 0.408 19.054 19.000 -0.590 0.000 1.278 181 A HN 2.236 nan 8.150 nan 0.000 0.416 182 c N -0.577 118.105 118.600 0.135 0.000 3.303 182 c HA 0.818 5.388 4.570 -0.000 0.000 0.340 182 c C -0.854 173.216 174.090 -0.033 0.000 1.274 182 c CA -0.777 55.637 56.329 0.142 0.000 1.234 182 c CB 0.501 43.054 42.510 0.073 0.000 1.532 182 c HN 1.342 nan 8.230 nan 0.000 0.483 183 H N 0.598 119.451 119.070 -0.362 0.000 2.466 183 H HA 0.558 5.114 4.556 -0.000 0.000 0.338 183 H C 0.451 175.618 175.328 -0.269 0.000 1.091 183 H CA 0.159 55.825 56.048 -0.638 0.000 1.207 183 H CB 1.476 30.553 29.762 -1.142 0.000 1.466 183 H HN 0.838 nan 8.280 nan 0.000 0.493 184 D N 2.308 122.529 120.400 -0.298 0.000 2.349 184 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 184 D C 1.507 177.892 176.300 0.141 0.000 1.063 184 D CA 0.579 54.567 54.000 -0.019 0.000 0.847 184 D CB 0.525 41.355 40.800 0.050 0.000 0.933 184 D HN 0.819 nan 8.370 nan 0.000 0.513 185 G N 0.350 109.243 108.800 0.154 0.000 2.259 185 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.217 185 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.217 185 G C 1.174 176.132 174.900 0.096 0.000 1.001 185 G CA 0.226 45.447 45.100 0.200 0.000 0.627 185 G HN 0.388 nan 8.290 nan 0.000 0.501 186 K N -0.277 120.082 120.400 -0.068 0.000 2.329 186 K HA 0.421 4.741 4.320 -0.000 0.000 0.198 186 K C 0.572 177.020 176.600 -0.254 0.000 1.085 186 K CA 0.904 57.109 56.287 -0.137 0.000 0.961 186 K CB 0.766 33.146 32.500 -0.200 0.000 0.971 186 K HN 0.283 nan 8.250 nan 0.000 0.502 187 E N -0.774 119.059 120.200 -0.611 0.000 2.407 187 E HA 0.191 4.541 4.350 -0.000 0.000 0.279 187 E C -1.960 174.065 176.600 -0.958 0.000 1.012 187 E CA -0.687 55.287 56.400 -0.710 0.000 0.800 187 E CB 0.617 29.828 29.700 -0.815 0.000 1.276 187 E HN -0.007 nan 8.360 nan 0.000 0.452 188 W N 1.413 122.360 121.300 -0.588 0.000 2.238 188 W HA 0.432 5.092 4.660 -0.000 0.000 0.321 188 W C 0.066 176.199 176.519 -0.643 0.000 1.293 188 W CA -0.067 56.938 57.345 -0.568 0.000 1.204 188 W CB 1.495 30.602 29.460 -0.588 0.000 1.167 188 W HN 0.178 nan 8.180 nan 0.000 0.553 189 T N 3.617 118.030 114.554 -0.235 0.000 2.794 189 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 189 T C -1.244 173.260 174.700 -0.325 0.000 0.987 189 T CA -0.423 61.608 62.100 -0.114 0.000 0.993 189 T CB 0.382 69.265 68.868 0.026 0.000 0.939 189 T HN 0.046 nan 8.240 nan 0.000 0.449 190 Y N 2.027 122.361 120.300 0.055 0.000 2.364 190 Y HA 0.652 5.202 4.550 -0.000 0.000 0.340 190 Y C -0.097 175.783 175.900 -0.033 0.000 0.975 190 Y CA -1.251 56.817 58.100 -0.053 0.000 1.089 190 Y CB 1.080 39.464 38.460 -0.128 0.000 1.192 190 Y HN 0.471 nan 8.280 nan 0.000 0.454 191 I N 2.339 122.961 120.570 0.087 0.000 2.436 191 I HA 0.728 4.898 4.170 -0.000 0.000 0.289 191 I C 0.032 176.154 176.117 0.008 0.000 1.010 191 I CA -0.320 60.995 61.300 0.026 0.000 1.098 191 I CB 2.110 40.090 38.000 -0.035 0.000 1.266 191 I HN 0.784 nan 8.210 nan 0.000 0.434 192 G N 5.363 114.152 108.800 -0.020 0.000 2.732 192 G HA2 0.616 4.575 3.960 -0.000 0.000 0.295 192 G HA3 0.616 4.575 3.960 -0.000 0.000 0.295 192 G C -1.471 173.306 174.900 -0.204 0.000 1.456 192 G CA -0.430 44.617 45.100 -0.088 0.000 1.050 192 G HN 0.303 nan 8.290 nan 0.000 0.525 193 V N 3.331 123.030 119.914 -0.358 0.000 2.398 193 V HA 0.614 4.734 4.120 -0.000 0.000 0.286 193 V C -0.439 174.935 176.094 -1.200 0.000 1.026 193 V CA -0.619 61.315 62.300 -0.610 0.000 0.868 193 V CB 1.179 32.637 31.823 -0.609 0.000 0.982 193 V HN 0.953 nan 8.190 nan 0.000 0.443 194 D N 2.819 122.649 120.400 -0.950 0.000 2.837 194 D HA 0.784 5.424 4.640 -0.000 0.000 0.294 194 D C 0.095 176.260 176.300 -0.224 0.000 1.158 194 D CA 0.047 53.457 54.000 -0.983 0.000 1.073 194 D CB 1.704 42.227 40.800 -0.462 0.000 1.419 194 D HN 1.169 nan 8.370 nan 0.000 0.584 195 G N -0.653 108.271 108.800 0.207 0.000 2.655 195 G HA2 0.076 4.036 3.960 -0.000 0.000 0.680 195 G HA3 0.076 4.036 3.960 -0.000 0.000 0.680 195 G C -2.865 172.276 174.900 0.402 0.000 1.302 195 G CA -0.453 44.799 45.100 0.253 0.000 0.872 195 G HN 0.678 nan 8.290 nan 0.000 0.540 196 P HA 0.250 nan 4.420 nan 0.000 0.272 196 P C 0.796 178.191 177.300 0.157 0.000 1.240 196 P CA -0.006 63.190 63.100 0.161 0.000 0.791 196 P CB 0.822 32.583 31.700 0.101 0.000 0.978 197 E N 0.863 121.099 120.200 0.059 0.000 2.058 197 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 197 E C 1.491 178.120 176.600 0.049 0.000 0.997 197 E CA 1.985 58.393 56.400 0.013 0.000 0.801 197 E CB -0.345 29.334 29.700 -0.035 0.000 0.746 197 E HN 0.659 nan 8.360 nan 0.000 0.450 198 N N -0.504 118.223 118.700 0.046 0.000 2.412 198 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 198 N C 0.751 176.291 175.510 0.051 0.000 1.101 198 N CA 0.307 53.379 53.050 0.036 0.000 0.881 198 N CB 0.338 38.839 38.487 0.023 0.000 0.969 198 N HN -0.097 nan 8.380 nan 0.000 0.459 199 N N 0.218 118.968 118.700 0.084 0.000 2.581 199 N HA 0.217 4.956 4.740 -0.000 0.000 0.274 199 N C -1.059 174.531 175.510 0.133 0.000 1.629 199 N CA -0.238 52.869 53.050 0.095 0.000 0.884 199 N CB 0.547 39.081 38.487 0.078 0.000 1.423 199 N HN 0.355 nan 8.380 nan 0.000 0.507 200 A N 0.385 123.308 122.820 0.172 0.000 2.455 200 A HA 0.424 4.744 4.320 -0.000 0.000 0.244 200 A C -0.205 177.430 177.584 0.087 0.000 1.099 200 A CA 0.182 52.338 52.037 0.200 0.000 0.786 200 A CB 0.256 19.479 19.000 0.372 0.000 1.051 200 A HN 0.456 nan 8.150 nan 0.000 0.508 201 L N 0.375 121.589 121.223 -0.016 0.000 2.438 201 L HA 0.591 4.930 4.340 -0.000 0.000 0.270 201 L C -0.902 175.885 176.870 -0.139 0.000 0.972 201 L CA -0.351 54.441 54.840 -0.081 0.000 0.831 201 L CB 1.777 43.785 42.059 -0.086 0.000 1.273 201 L HN 0.723 nan 8.230 nan 0.000 0.405 202 L N 5.080 126.250 121.223 -0.088 0.000 2.276 202 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 202 L C -0.793 176.041 176.870 -0.060 0.000 1.061 202 L CA -0.177 54.615 54.840 -0.080 0.000 0.807 202 L CB 0.371 42.422 42.059 -0.013 0.000 1.177 202 L HN 0.644 nan 8.230 nan 0.000 0.429 203 K N 6.570 126.938 120.400 -0.055 0.000 2.244 203 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 203 K C -1.110 175.526 176.600 0.060 0.000 0.951 203 K CA -0.547 55.746 56.287 0.011 0.000 0.826 203 K CB 2.224 34.741 32.500 0.028 0.000 1.108 203 K HN 0.530 nan 8.250 nan 0.000 0.433 204 I N 2.410 123.032 120.570 0.088 0.000 2.377 204 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 204 I C -0.254 175.954 176.117 0.153 0.000 0.987 204 I CA -0.673 60.685 61.300 0.096 0.000 1.185 204 I CB 1.416 39.442 38.000 0.043 0.000 1.341 204 I HN 0.420 nan 8.210 nan 0.000 0.455 205 K N 5.606 126.102 120.400 0.160 0.000 2.426 205 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 205 K C -1.848 174.897 176.600 0.241 0.000 0.936 205 K CA -0.655 55.702 56.287 0.117 0.000 0.801 205 K CB 1.548 34.036 32.500 -0.019 0.000 1.139 205 K HN 0.472 nan 8.250 nan 0.000 0.424 206 Y N 4.411 124.734 120.300 0.038 0.000 2.402 206 Y HA 0.351 4.901 4.550 -0.000 0.000 0.332 206 Y C 0.614 176.563 175.900 0.083 0.000 0.960 206 Y CA 0.663 58.784 58.100 0.035 0.000 1.228 206 Y CB 1.030 39.495 38.460 0.010 0.000 1.120 206 Y HN 1.000 nan 8.280 nan 0.000 0.491 207 G N 4.897 113.651 108.800 -0.077 0.000 2.601 207 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.306 207 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.306 207 G C 0.847 175.836 174.900 0.149 0.000 1.172 207 G CA 0.778 45.906 45.100 0.047 0.000 0.966 207 G HN 0.511 nan 8.290 nan 0.000 0.542 208 E N 1.388 121.615 120.200 0.045 0.000 2.431 208 E HA 0.459 4.809 4.350 -0.000 0.000 0.200 208 E C 1.317 177.853 176.600 -0.108 0.000 0.995 208 E CA 0.765 57.156 56.400 -0.014 0.000 0.915 208 E CB 0.513 30.222 29.700 0.015 0.000 0.930 208 E HN 0.934 nan 8.360 nan 0.000 0.496 209 A N 1.175 123.969 122.820 -0.043 0.000 2.289 209 A HA 0.416 4.736 4.320 -0.000 0.000 0.298 209 A C -0.893 176.647 177.584 -0.073 0.000 1.208 209 A CA -0.441 51.587 52.037 -0.016 0.000 0.845 209 A CB -0.109 18.945 19.000 0.090 0.000 1.125 209 A HN -0.024 nan 8.150 nan 0.000 0.517 210 Y N 1.971 122.341 120.300 0.117 0.000 2.496 210 Y HA 0.239 4.789 4.550 -0.000 0.000 0.334 210 Y C 1.719 177.670 175.900 0.085 0.000 1.080 210 Y CA 0.929 59.089 58.100 0.099 0.000 1.355 210 Y CB 0.826 39.328 38.460 0.070 0.000 1.193 210 Y HN 0.798 nan 8.280 nan 0.000 0.523 211 T N -2.532 112.135 114.554 0.187 0.000 2.989 211 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 211 T C -0.093 174.656 174.700 0.082 0.000 0.981 211 T CA 0.081 62.250 62.100 0.115 0.000 0.980 211 T CB 0.566 69.481 68.868 0.078 0.000 1.133 211 T HN 0.441 nan 8.240 nan 0.000 0.489 212 D N 0.751 121.200 120.400 0.082 0.000 2.599 212 D HA 0.554 5.194 4.640 -0.000 0.000 0.252 212 D C -1.280 175.047 176.300 0.046 0.000 1.232 212 D CA -0.101 53.931 54.000 0.053 0.000 0.819 212 D CB 2.481 43.297 40.800 0.026 0.000 1.401 212 D HN 0.360 nan 8.370 nan 0.000 0.429 213 T N -1.792 112.775 114.554 0.021 0.000 2.883 213 T HA 0.686 5.035 4.350 -0.000 0.000 0.296 213 T C -1.450 173.244 174.700 -0.008 0.000 1.117 213 T CA -0.658 61.422 62.100 -0.033 0.000 1.006 213 T CB 1.595 70.384 68.868 -0.132 0.000 1.191 213 T HN 0.328 nan 8.240 nan 0.000 0.508 214 Y N 0.526 120.700 120.300 -0.209 0.000 2.512 214 Y HA 0.542 5.092 4.550 -0.000 0.000 0.348 214 Y C -0.401 175.353 175.900 -0.244 0.000 0.990 214 Y CA -0.843 57.161 58.100 -0.160 0.000 1.033 214 Y CB 1.786 40.217 38.460 -0.048 0.000 1.259 214 Y HN 0.815 nan 8.280 nan 0.000 0.461 215 H N 1.926 120.847 119.070 -0.250 0.000 2.502 215 H HA 0.218 4.774 4.556 -0.000 0.000 0.338 215 H C -0.373 174.970 175.328 0.025 0.000 1.155 215 H CA -0.536 55.455 56.048 -0.095 0.000 1.237 215 H CB 2.128 31.810 29.762 -0.133 0.000 1.534 215 H HN 0.589 nan 8.280 nan 0.000 0.523 216 S N 1.746 117.551 115.700 0.175 0.000 2.544 216 S HA -0.072 4.398 4.470 -0.000 0.000 0.290 216 S C 0.696 175.362 174.600 0.110 0.000 1.276 216 S CA -0.056 58.204 58.200 0.100 0.000 1.075 216 S CB -0.272 62.966 63.200 0.064 0.000 0.849 216 S HN 0.626 nan 8.310 nan 0.000 0.494 217 Y N 2.894 123.263 120.300 0.115 0.000 2.442 217 Y HA 0.661 5.211 4.550 -0.000 0.000 0.250 217 Y C 1.242 177.185 175.900 0.072 0.000 1.113 217 Y CA 0.080 58.234 58.100 0.091 0.000 1.273 217 Y CB -0.195 38.349 38.460 0.141 0.000 1.138 217 Y HN 0.600 nan 8.280 nan 0.000 0.522 218 A N 0.232 122.892 122.820 -0.267 0.000 2.508 218 A HA 0.260 4.580 4.320 -0.000 0.000 0.250 218 A C 0.450 177.984 177.584 -0.084 0.000 1.208 218 A CA 0.055 52.016 52.037 -0.128 0.000 0.960 218 A CB -0.481 18.404 19.000 -0.190 0.000 1.099 218 A HN 0.429 nan 8.150 nan 0.000 0.542 219 N N 0.032 118.684 118.700 -0.080 0.000 2.747 219 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 219 N C -0.544 174.952 175.510 -0.023 0.000 1.107 219 N CA 1.085 54.119 53.050 -0.026 0.000 0.707 219 N CB -1.108 37.378 38.487 -0.002 0.000 1.054 219 N HN 0.450 nan 8.380 nan 0.000 0.555 220 N N 0.825 119.498 118.700 -0.045 0.000 2.732 220 N HA 0.289 5.029 4.740 -0.000 0.000 0.247 220 N C -0.858 174.640 175.510 -0.022 0.000 1.305 220 N CA -0.429 52.605 53.050 -0.027 0.000 0.762 220 N CB 0.142 38.613 38.487 -0.027 0.000 1.361 220 N HN 0.269 nan 8.380 nan 0.000 0.545 221 I N 1.013 121.595 120.570 0.020 0.000 7.356 221 I HA -0.326 3.843 4.170 -0.000 0.000 0.126 221 I C -0.024 176.168 176.117 0.125 0.000 1.829 221 I CA -0.029 61.319 61.300 0.080 0.000 2.068 221 I CB -0.780 37.213 38.000 -0.011 0.000 3.620 221 I HN 0.378 nan 8.210 nan 0.000 0.179 222 L N 5.031 126.339 121.223 0.142 0.000 2.578 222 L HA 0.253 4.593 4.340 -0.000 0.000 0.279 222 L C 0.642 177.635 176.870 0.205 0.000 1.227 222 L CA 1.287 56.188 54.840 0.101 0.000 0.900 222 L CB 0.230 42.345 42.059 0.093 0.000 1.144 222 L HN 0.426 nan 8.230 nan 0.000 0.496 223 R N 2.271 122.846 120.500 0.124 0.000 2.739 223 R HA 0.651 4.991 4.340 -0.000 0.000 0.271 223 R C -0.843 175.486 176.300 0.048 0.000 1.010 223 R CA -0.426 55.765 56.100 0.151 0.000 0.897 223 R CB 2.084 32.465 30.300 0.136 0.000 1.236 223 R HN 0.760 nan 8.270 nan 0.000 0.466 224 T N -1.096 113.476 114.554 0.030 0.000 2.645 224 T HA 0.183 4.533 4.350 -0.000 0.000 0.273 224 T C 0.266 174.935 174.700 -0.052 0.000 0.960 224 T CA -0.376 61.694 62.100 -0.050 0.000 1.051 224 T CB 1.532 70.346 68.868 -0.090 0.000 1.366 224 T HN 0.563 nan 8.240 nan 0.000 0.536 225 Q N 0.064 119.793 119.800 -0.118 0.000 2.167 225 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 225 Q C -0.057 175.875 176.000 -0.112 0.000 0.970 225 Q CA 1.064 56.793 55.803 -0.123 0.000 0.855 225 Q CB 0.069 28.710 28.738 -0.163 0.000 0.911 225 Q HN 0.617 nan 8.270 nan 0.000 0.438 226 E N -0.023 120.076 120.200 -0.168 0.000 2.722 226 E HA -0.187 4.162 4.350 -0.000 0.000 0.265 226 E C -0.409 175.930 176.600 -0.435 0.000 1.081 226 E CA 1.203 57.508 56.400 -0.159 0.000 0.781 226 E CB -2.199 27.611 29.700 0.183 0.000 1.372 226 E HN 0.462 nan 8.360 nan 0.000 0.423 227 S N -2.374 112.869 115.700 -0.762 0.000 2.688 227 S HA 0.782 5.251 4.470 -0.000 0.000 0.275 227 S C -0.167 173.919 174.600 -0.857 0.000 1.175 227 S CA -0.614 57.075 58.200 -0.851 0.000 0.818 227 S CB 1.922 65.067 63.200 -0.092 0.000 1.157 227 S HN 0.575 nan 8.310 nan 0.000 0.482 228 A N 0.510 123.149 122.820 -0.301 0.000 2.540 228 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 228 A C 0.960 178.523 177.584 -0.035 0.000 1.061 228 A CA -0.126 51.895 52.037 -0.028 0.000 0.758 228 A CB -1.395 17.758 19.000 0.254 0.000 0.991 228 A HN 1.513 nan 8.150 nan 0.000 0.502 229 c N 1.673 120.257 118.600 -0.025 0.000 2.574 229 c HA 0.615 5.185 4.570 -0.000 0.000 0.335 229 c C 0.245 174.367 174.090 0.054 0.000 1.493 229 c CA -1.309 55.020 56.329 -0.001 0.000 2.217 229 c CB 0.038 42.535 42.510 -0.022 0.000 2.056 229 c HN 0.796 nan 8.230 nan 0.000 0.607 230 N N -0.516 118.218 118.700 0.056 0.000 2.430 230 N HA 0.416 5.156 4.740 -0.000 0.000 0.290 230 N C -1.667 173.986 175.510 0.238 0.000 1.063 230 N CA -0.138 52.967 53.050 0.093 0.000 0.883 230 N CB 1.802 40.123 38.487 -0.277 0.000 1.465 230 N HN 0.731 nan 8.380 nan 0.000 0.493 231 c N 2.488 121.280 118.600 0.319 0.000 2.382 231 c HA 0.672 5.241 4.570 -0.000 0.000 0.327 231 c C 0.424 174.621 174.090 0.179 0.000 1.250 231 c CA -0.746 55.696 56.329 0.189 0.000 1.707 231 c CB 0.101 42.628 42.510 0.028 0.000 2.272 231 c HN 0.694 nan 8.230 nan 0.000 0.506 232 I N 1.984 122.579 120.570 0.042 0.000 2.586 232 I HA 0.543 4.713 4.170 -0.000 0.000 0.288 232 I C 0.719 176.603 176.117 -0.388 0.000 1.147 232 I CA 0.477 61.651 61.300 -0.210 0.000 1.047 232 I CB 1.224 39.205 38.000 -0.032 0.000 1.244 232 I HN 0.948 nan 8.210 nan 0.000 0.429 233 G N 4.619 112.937 108.800 -0.803 0.000 2.258 233 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.274 233 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.274 233 G C 1.061 175.313 174.900 -1.081 0.000 1.021 233 G CA 0.649 45.323 45.100 -0.709 0.000 0.798 233 G HN 2.033 nan 8.290 nan 0.000 0.507 234 G N -1.351 106.787 108.800 -1.103 0.000 2.234 234 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 234 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 234 G C 0.207 174.622 174.900 -0.808 0.000 0.997 234 G CA 0.389 44.551 45.100 -1.564 0.000 0.623 234 G HN 1.114 nan 8.290 nan 0.000 0.514 235 N N 1.048 119.416 118.700 -0.554 0.000 2.406 235 N HA 0.438 5.178 4.740 -0.000 0.000 0.251 235 N C -0.073 175.236 175.510 -0.335 0.000 1.069 235 N CA 0.272 53.059 53.050 -0.438 0.000 0.947 235 N CB 0.849 39.131 38.487 -0.341 0.000 1.111 235 N HN 0.338 nan 8.380 nan 0.000 0.497 236 c N 2.977 121.360 118.600 -0.363 0.000 2.330 236 c HA 0.444 5.014 4.570 -0.000 0.000 0.344 236 c C 0.039 173.949 174.090 -0.300 0.000 1.273 236 c CA -0.758 55.456 56.329 -0.192 0.000 1.879 236 c CB -1.150 41.276 42.510 -0.140 0.000 2.376 236 c HN 0.555 nan 8.230 nan 0.000 0.534 237 Y N 2.363 122.638 120.300 -0.042 0.000 2.409 237 Y HA 0.718 5.268 4.550 -0.000 0.000 0.339 237 Y C -0.067 175.850 175.900 0.028 0.000 1.033 237 Y CA -0.833 57.262 58.100 -0.008 0.000 1.094 237 Y CB 1.300 39.745 38.460 -0.024 0.000 1.210 237 Y HN 0.542 nan 8.280 nan 0.000 0.456 238 L N 4.533 125.869 121.223 0.190 0.000 2.464 238 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 238 L C -1.188 175.572 176.870 -0.183 0.000 0.965 238 L CA -0.808 54.042 54.840 0.017 0.000 0.833 238 L CB 1.872 43.873 42.059 -0.096 0.000 1.296 238 L HN 0.730 nan 8.230 nan 0.000 0.405 239 M N 6.342 125.675 119.600 -0.444 0.000 2.211 239 M HA 0.498 4.977 4.480 -0.000 0.000 0.356 239 M C -0.995 175.003 176.300 -0.504 0.000 1.216 239 M CA -0.355 54.331 55.300 -1.025 0.000 1.134 239 M CB 0.693 32.745 32.600 -0.913 0.000 1.564 239 M HN 0.719 nan 8.290 nan 0.000 0.463 240 I N 1.228 121.528 120.570 -0.450 0.000 2.730 240 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 240 I C -0.952 175.127 176.117 -0.064 0.000 1.089 240 I CA -0.494 60.692 61.300 -0.190 0.000 1.041 240 I CB 2.532 40.445 38.000 -0.145 0.000 1.235 240 I HN 0.618 nan 8.210 nan 0.000 0.423 241 T N 1.907 116.470 114.554 0.014 0.000 2.841 241 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 241 T C -1.968 172.721 174.700 -0.019 0.000 1.166 241 T CA -0.219 61.918 62.100 0.061 0.000 1.007 241 T CB 1.826 70.686 68.868 -0.013 0.000 1.253 241 T HN 0.910 nan 8.240 nan 0.000 0.511 242 D N -0.599 119.721 120.400 -0.134 0.000 2.717 242 D HA 0.621 5.260 4.640 -0.000 0.000 0.223 242 D C -0.411 175.763 176.300 -0.210 0.000 1.240 242 D CA 0.985 54.812 54.000 -0.290 0.000 0.801 242 D CB 1.751 42.066 40.800 -0.808 0.000 1.556 242 D HN 1.109 nan 8.370 nan 0.000 0.462 243 G N 0.574 109.291 108.800 -0.137 0.000 2.355 243 G HA2 0.289 4.249 3.960 -0.000 0.000 0.619 243 G HA3 0.289 4.249 3.960 -0.000 0.000 0.619 243 G C -0.784 174.096 174.900 -0.033 0.000 1.337 243 G CA -0.196 44.859 45.100 -0.076 0.000 0.993 243 G HN 0.585 nan 8.290 nan 0.000 0.599 244 S N -0.231 115.473 115.700 0.006 0.000 2.549 244 S HA 0.471 4.941 4.470 -0.000 0.000 0.286 244 S C 1.889 176.547 174.600 0.098 0.000 1.314 244 S CA 0.921 59.143 58.200 0.036 0.000 1.062 244 S CB 0.805 64.030 63.200 0.041 0.000 0.865 244 S HN 2.150 nan 8.310 nan 0.000 0.498 245 A N 4.249 127.117 122.820 0.081 0.000 2.024 245 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 245 A C 2.043 179.659 177.584 0.053 0.000 1.164 245 A CA 1.879 53.985 52.037 0.115 0.000 0.643 245 A CB -0.446 18.580 19.000 0.044 0.000 0.806 245 A HN 0.769 nan 8.150 nan 0.000 0.451 246 S N -1.831 113.867 115.700 -0.003 0.000 2.539 246 S HA 0.447 4.917 4.470 -0.000 0.000 0.221 246 S C 0.823 175.335 174.600 -0.146 0.000 0.987 246 S CA 0.197 58.333 58.200 -0.108 0.000 0.929 246 S CB 0.589 63.744 63.200 -0.076 0.000 0.832 246 S HN 0.834 nan 8.310 nan 0.000 0.492 247 G N 0.989 109.787 108.800 -0.002 0.000 3.137 247 G HA2 0.502 4.462 3.960 -0.000 0.000 0.196 247 G HA3 0.502 4.462 3.960 -0.000 0.000 0.196 247 G C -1.070 174.028 174.900 0.330 0.000 1.135 247 G CA -0.655 44.512 45.100 0.112 0.000 0.803 247 G HN 0.129 nan 8.290 nan 0.000 0.619 248 I N 1.941 122.678 120.570 0.278 0.000 2.471 248 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 248 I C -0.212 175.931 176.117 0.044 0.000 1.079 248 I CA 0.211 61.646 61.300 0.224 0.000 1.398 248 I CB 0.536 38.619 38.000 0.139 0.000 1.403 248 I HN 0.090 nan 8.210 nan 0.000 0.530 249 S N 5.840 121.457 115.700 -0.138 0.000 2.539 249 S HA 0.212 4.681 4.470 -0.000 0.000 0.235 249 S C -0.013 174.517 174.600 -0.116 0.000 1.326 249 S CA -0.703 57.340 58.200 -0.260 0.000 1.183 249 S CB 0.610 63.453 63.200 -0.596 0.000 1.073 249 S HN 0.525 nan 8.310 nan 0.000 0.480 250 E N 2.528 122.754 120.200 0.043 0.000 2.070 250 E HA 0.189 4.539 4.350 -0.000 0.000 0.282 250 E C 0.553 177.272 176.600 0.199 0.000 1.104 250 E CA -0.474 55.997 56.400 0.118 0.000 0.876 250 E CB 0.279 30.067 29.700 0.147 0.000 1.055 250 E HN 0.805 nan 8.360 nan 0.000 0.401 251 C N 3.622 122.997 119.300 0.124 0.000 2.649 251 C HA 0.517 4.976 4.460 -0.000 0.000 0.377 251 C C 0.297 175.341 174.990 0.091 0.000 1.321 251 C CA -0.690 58.389 59.018 0.101 0.000 2.368 251 C CB 0.222 27.956 27.740 -0.010 0.000 2.597 251 C HN 0.778 nan 8.230 nan 0.000 0.678 252 R N 0.373 120.856 120.500 -0.028 0.000 2.888 252 R HA 0.708 5.048 4.340 -0.000 0.000 0.264 252 R C -1.638 174.501 176.300 -0.268 0.000 1.045 252 R CA -0.493 55.561 56.100 -0.077 0.000 0.962 252 R CB 1.504 31.686 30.300 -0.196 0.000 1.210 252 R HN 0.723 nan 8.270 nan 0.000 0.479 253 F N 1.008 120.865 119.950 -0.155 0.000 2.507 253 F HA 0.460 4.987 4.527 -0.000 0.000 0.325 253 F C -0.360 175.311 175.800 -0.214 0.000 1.116 253 F CA -0.701 57.218 58.000 -0.135 0.000 0.930 253 F CB 1.534 40.504 39.000 -0.051 0.000 1.146 253 F HN 0.019 nan 8.300 nan 0.000 0.447 254 L N 3.522 124.692 121.223 -0.089 0.000 2.317 254 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 254 L C -0.301 176.481 176.870 -0.147 0.000 1.024 254 L CA -0.864 53.859 54.840 -0.195 0.000 0.810 254 L CB 1.776 43.648 42.059 -0.313 0.000 1.240 254 L HN 0.503 nan 8.230 nan 0.000 0.427 255 K N 4.347 124.607 120.400 -0.233 0.000 2.281 255 K HA 0.564 4.884 4.320 -0.000 0.000 0.272 255 K C -1.143 175.235 176.600 -0.369 0.000 1.048 255 K CA -0.393 55.616 56.287 -0.463 0.000 0.898 255 K CB 0.746 32.989 32.500 -0.428 0.000 1.128 255 K HN 0.507 nan 8.250 nan 0.000 0.460 256 I N 4.342 124.679 120.570 -0.388 0.000 2.389 256 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 256 I C -0.248 175.670 176.117 -0.331 0.000 0.999 256 I CA -0.801 60.327 61.300 -0.288 0.000 1.129 256 I CB 1.785 39.653 38.000 -0.221 0.000 1.288 256 I HN 0.445 nan 8.210 nan 0.000 0.444 257 R N 5.734 126.045 120.500 -0.315 0.000 2.393 257 R HA 0.318 4.658 4.340 -0.000 0.000 0.315 257 R C -0.401 175.654 176.300 -0.408 0.000 0.952 257 R CA -0.353 55.530 56.100 -0.363 0.000 0.842 257 R CB 0.878 30.984 30.300 -0.323 0.000 1.163 257 R HN 0.656 nan 8.270 nan 0.000 0.450 258 E N 2.801 122.655 120.200 -0.577 0.000 2.228 258 E HA -0.272 4.078 4.350 -0.000 0.000 0.213 258 E C 0.482 176.446 176.600 -1.061 0.000 1.282 258 E CA 0.709 56.441 56.400 -1.113 0.000 0.707 258 E CB -1.154 28.237 29.700 -0.514 0.000 1.150 258 E HN 1.171 nan 8.360 nan 0.000 0.362 259 G N 0.019 108.363 108.800 -0.761 0.000 2.184 259 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 259 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 259 G C 0.202 175.004 174.900 -0.164 0.000 0.975 259 G CA 0.707 45.629 45.100 -0.298 0.000 0.642 259 G HN 0.339 nan 8.290 nan 0.000 0.536 260 R N -0.614 119.767 120.500 -0.198 0.000 2.599 260 R HA 0.618 4.957 4.340 -0.000 0.000 0.295 260 R C 0.079 176.304 176.300 -0.125 0.000 0.963 260 R CA -1.032 54.998 56.100 -0.116 0.000 0.883 260 R CB 1.512 31.759 30.300 -0.089 0.000 1.171 260 R HN 0.205 nan 8.270 nan 0.000 0.450 261 I N 4.641 125.164 120.570 -0.078 0.000 2.452 261 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 261 I C 1.433 177.504 176.117 -0.077 0.000 1.079 261 I CA 0.352 61.601 61.300 -0.085 0.000 1.387 261 I CB 0.588 38.577 38.000 -0.018 0.000 1.404 261 I HN 0.686 nan 8.210 nan 0.000 0.522 262 I N 2.515 123.015 120.570 -0.117 0.000 4.139 262 I HA 0.402 4.572 4.170 -0.000 0.000 0.335 262 I C 0.441 176.507 176.117 -0.084 0.000 1.327 262 I CA -0.061 61.182 61.300 -0.095 0.000 1.112 262 I CB 0.124 38.052 38.000 -0.120 0.000 1.058 262 I HN 0.431 nan 8.210 nan 0.000 0.396 263 K N 1.455 121.792 120.400 -0.105 0.000 2.562 263 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 263 K C -1.434 175.081 176.600 -0.142 0.000 0.938 263 K CA -0.482 55.746 56.287 -0.099 0.000 0.840 263 K CB 2.464 34.910 32.500 -0.089 0.000 1.390 263 K HN 0.072 nan 8.250 nan 0.000 0.428 264 E N 3.079 123.160 120.200 -0.198 0.000 2.158 264 E HA 0.371 4.720 4.350 -0.000 0.000 0.271 264 E C -0.843 175.399 176.600 -0.597 0.000 0.911 264 E CA -0.567 55.593 56.400 -0.399 0.000 0.767 264 E CB 1.725 31.154 29.700 -0.452 0.000 1.120 264 E HN 0.344 nan 8.360 nan 0.000 0.405 265 I N 3.942 124.223 120.570 -0.482 0.000 2.355 265 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 265 I C -0.913 174.993 176.117 -0.352 0.000 0.999 265 I CA -0.724 60.383 61.300 -0.321 0.000 1.163 265 I CB 0.596 38.572 38.000 -0.041 0.000 1.316 265 I HN 0.385 nan 8.210 nan 0.000 0.454 266 F N 6.896 126.875 119.950 0.050 0.000 2.371 266 F HA 0.446 4.972 4.527 -0.000 0.000 0.363 266 F C -1.920 173.913 175.800 0.054 0.000 1.122 266 F CA -2.605 55.417 58.000 0.036 0.000 1.129 266 F CB -0.031 38.973 39.000 0.006 0.000 1.173 266 F HN 0.231 nan 8.300 nan 0.000 0.489 267 P HA 0.185 nan 4.420 nan 0.000 0.269 267 P C -0.044 177.332 177.300 0.128 0.000 1.215 267 P CA -0.233 62.967 63.100 0.167 0.000 0.780 267 P CB 0.655 32.475 31.700 0.199 0.000 0.898 268 T N -1.830 112.774 114.554 0.084 0.000 2.938 268 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 268 T C 0.579 175.280 174.700 0.001 0.000 1.028 268 T CA -0.007 62.118 62.100 0.042 0.000 1.005 268 T CB 1.384 70.270 68.868 0.030 0.000 1.157 268 T HN 0.740 nan 8.240 nan 0.000 0.550 269 G N 0.980 109.760 108.800 -0.034 0.000 2.603 269 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.245 269 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.245 269 G C -0.192 174.658 174.900 -0.085 0.000 1.195 269 G CA -0.175 44.868 45.100 -0.094 0.000 0.953 269 G HN 0.886 nan 8.290 nan 0.000 0.566 270 R N 1.778 122.208 120.500 -0.118 0.000 2.612 270 R HA 0.374 4.714 4.340 -0.000 0.000 0.273 270 R C 1.414 177.699 176.300 -0.026 0.000 1.376 270 R CA 0.747 56.794 56.100 -0.089 0.000 1.171 270 R CB -0.200 30.025 30.300 -0.125 0.000 1.151 270 R HN 1.229 nan 8.270 nan 0.000 0.560 271 V N 1.169 121.079 119.914 -0.007 0.000 3.578 271 V HA 0.157 4.277 4.120 -0.000 0.000 0.290 271 V C 2.019 178.142 176.094 0.049 0.000 1.376 271 V CA -0.094 62.229 62.300 0.038 0.000 1.083 271 V CB -0.060 31.791 31.823 0.047 0.000 0.911 271 V HN 0.448 nan 8.190 nan 0.000 0.433 272 K N 1.029 121.440 120.400 0.018 0.000 2.066 272 K HA -0.275 4.044 4.320 -0.000 0.000 0.221 272 K C 0.683 177.398 176.600 0.191 0.000 1.056 272 K CA 2.523 58.822 56.287 0.019 0.000 0.950 272 K CB -0.202 32.215 32.500 -0.138 0.000 0.726 272 K HN 0.793 nan 8.250 nan 0.000 0.456 273 H N -1.169 117.987 119.070 0.142 0.000 3.224 273 H HA 0.239 4.795 4.556 -0.000 0.000 0.331 273 H C -1.846 173.552 175.328 0.117 0.000 1.002 273 H CA -0.592 55.562 56.048 0.177 0.000 1.473 273 H CB 1.643 31.572 29.762 0.278 0.000 1.830 273 H HN -0.024 nan 8.280 nan 0.000 0.485 274 T N 4.840 119.451 114.554 0.095 0.000 2.928 274 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 274 T C -1.030 173.703 174.700 0.054 0.000 1.000 274 T CA -0.957 61.223 62.100 0.134 0.000 0.989 274 T CB 1.582 70.515 68.868 0.108 0.000 1.005 274 T HN 0.742 nan 8.240 nan 0.000 0.442 275 E N 1.047 121.313 120.200 0.109 0.000 2.433 275 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 275 E C -1.120 175.505 176.600 0.040 0.000 0.976 275 E CA -1.226 55.209 56.400 0.059 0.000 0.793 275 E CB 1.159 30.919 29.700 0.101 0.000 1.311 275 E HN 0.511 nan 8.360 nan 0.000 0.460 276 E N -0.368 119.839 120.200 0.012 0.000 2.269 276 E HA -0.214 4.136 4.350 -0.000 0.000 0.223 276 E C -0.747 175.849 176.600 -0.006 0.000 1.244 276 E CA 0.482 56.876 56.400 -0.011 0.000 0.713 276 E CB -1.938 27.729 29.700 -0.054 0.000 1.178 276 E HN 0.461 nan 8.360 nan 0.000 0.370 277 c N 1.106 119.705 118.600 -0.000 0.000 2.634 277 c HA 0.093 4.662 4.570 -0.000 0.000 0.418 277 c C 1.239 175.367 174.090 0.062 0.000 1.373 277 c CA 0.073 56.426 56.329 0.041 0.000 1.756 277 c CB -0.148 42.402 42.510 0.067 0.000 2.589 277 c HN 0.280 nan 8.230 nan 0.000 0.602 278 T N 4.061 118.685 114.554 0.116 0.000 2.753 278 T HA 0.384 4.733 4.350 -0.000 0.000 0.297 278 T C -0.106 174.736 174.700 0.237 0.000 0.981 278 T CA -0.251 61.958 62.100 0.181 0.000 0.956 278 T CB 0.172 69.192 68.868 0.253 0.000 0.936 278 T HN 0.785 nan 8.240 nan 0.000 0.463 279 c N 2.675 121.372 118.600 0.162 0.000 2.614 279 c HA 1.034 5.604 4.570 -0.000 0.000 0.320 279 c C 0.890 175.009 174.090 0.047 0.000 1.200 279 c CA -0.589 55.814 56.329 0.123 0.000 1.700 279 c CB 1.344 43.900 42.510 0.077 0.000 2.275 279 c HN 1.108 nan 8.230 nan 0.000 0.492 280 G N 0.121 108.926 108.800 0.009 0.000 2.646 280 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 280 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 280 G C -1.686 173.121 174.900 -0.154 0.000 1.445 280 G CA -0.480 44.616 45.100 -0.008 0.000 0.814 280 G HN 0.421 nan 8.290 nan 0.000 0.495 281 F N 1.536 121.458 119.950 -0.046 0.000 2.444 281 F HA 0.475 5.001 4.527 -0.000 0.000 0.360 281 F C 1.541 177.002 175.800 -0.565 0.000 1.106 281 F CA 0.290 58.165 58.000 -0.208 0.000 1.170 281 F CB 1.865 40.808 39.000 -0.095 0.000 1.113 281 F HN 0.601 nan 8.300 nan 0.000 0.521 282 A N 2.530 125.023 122.820 -0.545 0.000 1.968 282 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 282 A C 0.983 178.470 177.584 -0.161 0.000 1.169 282 A CA 1.435 53.121 52.037 -0.584 0.000 0.638 282 A CB -0.280 18.541 19.000 -0.298 0.000 0.812 282 A HN 0.700 nan 8.150 nan 0.000 0.446 283 S N -3.294 112.386 115.700 -0.033 0.000 2.757 283 S HA 0.290 4.760 4.470 -0.000 0.000 0.285 283 S C 0.041 174.665 174.600 0.040 0.000 1.196 283 S CA -0.294 57.907 58.200 0.001 0.000 0.856 283 S CB 0.200 63.394 63.200 -0.010 0.000 1.212 283 S HN 0.052 nan 8.310 nan 0.000 0.516 284 N N 0.619 119.312 118.700 -0.011 0.000 2.459 284 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 284 N C 1.147 176.679 175.510 0.038 0.000 1.046 284 N CA 0.878 53.914 53.050 -0.023 0.000 0.904 284 N CB -0.231 38.236 38.487 -0.034 0.000 0.964 284 N HN 0.669 nan 8.380 nan 0.000 0.444 285 K N -0.494 119.925 120.400 0.031 0.000 2.335 285 K HA 0.085 4.405 4.320 -0.000 0.000 0.195 285 K C -0.376 176.218 176.600 -0.009 0.000 1.058 285 K CA 0.642 56.936 56.287 0.011 0.000 0.988 285 K CB 0.533 33.029 32.500 -0.006 0.000 0.880 285 K HN -0.110 nan 8.250 nan 0.000 0.513 286 T N 0.934 115.491 114.554 0.005 0.000 2.881 286 T HA 0.454 4.804 4.350 -0.000 0.000 0.290 286 T C -0.684 173.959 174.700 -0.094 0.000 1.000 286 T CA -0.616 61.445 62.100 -0.066 0.000 0.978 286 T CB 1.978 70.806 68.868 -0.066 0.000 0.997 286 T HN 0.011 nan 8.240 nan 0.000 0.443 287 I N 2.553 122.982 120.570 -0.236 0.000 2.377 287 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 287 I C 0.148 176.138 176.117 -0.212 0.000 0.987 287 I CA -0.638 60.459 61.300 -0.339 0.000 1.185 287 I CB 1.603 39.274 38.000 -0.549 0.000 1.341 287 I HN 0.558 nan 8.210 nan 0.000 0.455 288 E N 4.843 125.009 120.200 -0.056 0.000 2.256 288 E HA 0.613 4.963 4.350 -0.000 0.000 0.267 288 E C -1.571 175.052 176.600 0.040 0.000 0.892 288 E CA -0.733 55.667 56.400 -0.001 0.000 0.775 288 E CB 2.490 32.390 29.700 0.334 0.000 1.207 288 E HN 0.480 nan 8.360 nan 0.000 0.420 289 c N 1.534 119.937 118.600 -0.328 0.000 2.609 289 c HA 0.749 5.318 4.570 -0.000 0.000 0.313 289 c C -0.292 173.465 174.090 -0.555 0.000 1.175 289 c CA -0.749 55.482 56.329 -0.163 0.000 1.434 289 c CB 1.026 43.552 42.510 0.026 0.000 2.005 289 c HN 0.798 nan 8.230 nan 0.000 0.471 290 A N 1.771 124.408 122.820 -0.305 0.000 2.258 290 A HA 0.774 5.093 4.320 -0.000 0.000 0.316 290 A C -0.123 177.450 177.584 -0.018 0.000 1.279 290 A CA -0.196 51.696 52.037 -0.241 0.000 0.876 290 A CB 0.085 18.943 19.000 -0.237 0.000 1.170 290 A HN 1.005 nan 8.150 nan 0.000 0.520 291 c N 0.857 119.467 118.600 0.017 0.000 2.857 291 c HA 0.854 5.424 4.570 -0.000 0.000 0.397 291 c C 0.393 174.511 174.090 0.047 0.000 1.558 291 c CA -0.831 55.526 56.329 0.046 0.000 1.694 291 c CB 1.214 43.765 42.510 0.069 0.000 2.120 291 c HN 0.936 nan 8.230 nan 0.000 0.475 292 R N 1.058 121.591 120.500 0.055 0.000 2.480 292 R HA 0.400 4.740 4.340 -0.000 0.000 0.306 292 R C -1.732 174.627 176.300 0.099 0.000 0.958 292 R CA -0.069 56.053 56.100 0.037 0.000 0.861 292 R CB 0.955 31.253 30.300 -0.004 0.000 1.171 292 R HN 0.838 nan 8.270 nan 0.000 0.445 293 D N 2.979 123.398 120.400 0.033 0.000 2.329 293 D HA 0.082 4.722 4.640 -0.000 0.000 0.232 293 D C -0.207 175.921 176.300 -0.287 0.000 1.088 293 D CA -0.233 53.738 54.000 -0.049 0.000 0.835 293 D CB 1.538 42.348 40.800 0.016 0.000 1.078 293 D HN 0.642 nan 8.370 nan 0.000 0.495 294 N N 1.518 119.812 118.700 -0.677 0.000 2.336 294 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 294 N C 0.419 175.621 175.510 -0.514 0.000 1.113 294 N CA 0.319 53.090 53.050 -0.465 0.000 0.858 294 N CB 0.551 38.874 38.487 -0.275 0.000 0.970 294 N HN 0.157 nan 8.380 nan 0.000 0.471 295 S N -1.604 113.667 115.700 -0.713 0.000 2.931 295 S HA 0.177 4.647 4.470 -0.000 0.000 0.251 295 S C 0.720 174.940 174.600 -0.633 0.000 1.078 295 S CA -0.093 57.661 58.200 -0.743 0.000 0.835 295 S CB -0.023 62.471 63.200 -1.175 0.000 0.798 295 S HN 0.265 nan 8.310 nan 0.000 0.495 296 Y N 1.655 121.859 120.300 -0.161 0.000 2.524 296 Y HA 0.457 5.007 4.550 -0.000 0.000 0.270 296 Y C 1.150 176.985 175.900 -0.109 0.000 1.094 296 Y CA 0.280 58.320 58.100 -0.100 0.000 1.276 296 Y CB 0.368 38.792 38.460 -0.060 0.000 1.130 296 Y HN 0.201 nan 8.280 nan 0.000 0.536 297 T N -1.222 113.333 114.554 0.002 0.000 2.889 297 T HA 0.638 4.988 4.350 -0.000 0.000 0.315 297 T C 0.162 174.800 174.700 -0.104 0.000 1.291 297 T CA -0.127 61.936 62.100 -0.061 0.000 1.028 297 T CB 1.497 70.338 68.868 -0.045 0.000 1.235 297 T HN 0.017 nan 8.240 nan 0.000 0.491 298 A N 2.623 125.345 122.820 -0.163 0.000 2.238 298 A HA 0.344 4.664 4.320 -0.000 0.000 0.210 298 A C 0.781 178.295 177.584 -0.117 0.000 1.179 298 A CA 0.223 52.173 52.037 -0.146 0.000 0.827 298 A CB -0.226 18.675 19.000 -0.165 0.000 0.856 298 A HN 0.711 nan 8.150 nan 0.000 0.488 299 K N 1.132 121.441 120.400 -0.151 0.000 2.326 299 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 299 K C -0.310 176.291 176.600 0.001 0.000 1.018 299 K CA -0.188 56.078 56.287 -0.036 0.000 0.962 299 K CB 0.641 33.117 32.500 -0.039 0.000 0.953 299 K HN 0.284 nan 8.250 nan 0.000 0.475 300 R N 3.275 123.791 120.500 0.026 0.000 2.347 300 R HA 0.121 4.461 4.340 -0.000 0.000 0.304 300 R C -2.299 174.071 176.300 0.118 0.000 1.072 300 R CA -1.860 54.273 56.100 0.055 0.000 0.980 300 R CB 0.132 30.460 30.300 0.047 0.000 0.986 300 R HN 0.351 nan 8.270 nan 0.000 0.448 301 P HA -0.053 nan 4.420 nan 0.000 0.268 301 P C -1.007 176.441 177.300 0.246 0.000 1.204 301 P CA 0.358 63.555 63.100 0.162 0.000 0.768 301 P CB 0.331 32.113 31.700 0.135 0.000 0.842 302 F N 3.823 123.889 119.950 0.194 0.000 2.460 302 F HA 0.360 4.886 4.527 -0.000 0.000 0.341 302 F C -0.750 175.298 175.800 0.414 0.000 1.130 302 F CA -0.766 57.392 58.000 0.265 0.000 0.962 302 F CB 1.112 40.297 39.000 0.309 0.000 1.171 302 F HN -0.040 nan 8.300 nan 0.000 0.436 303 V N 5.959 125.881 119.914 0.013 0.000 2.481 303 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 303 V C -0.460 175.643 176.094 0.015 0.000 1.042 303 V CA -0.786 61.581 62.300 0.111 0.000 0.928 303 V CB 1.549 33.404 31.823 0.053 0.000 0.986 303 V HN 0.587 nan 8.190 nan 0.000 0.462 304 K N 4.949 125.447 120.400 0.165 0.000 2.450 304 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 304 K C -1.216 175.340 176.600 -0.074 0.000 0.953 304 K CA -0.500 55.801 56.287 0.024 0.000 0.844 304 K CB 2.154 34.661 32.500 0.011 0.000 1.103 304 K HN 0.516 nan 8.250 nan 0.000 0.429 305 L N 3.614 124.700 121.223 -0.229 0.000 2.298 305 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 305 L C -0.590 176.120 176.870 -0.266 0.000 1.013 305 L CA -0.728 53.906 54.840 -0.342 0.000 0.824 305 L CB 0.942 42.629 42.059 -0.619 0.000 1.221 305 L HN 0.585 nan 8.230 nan 0.000 0.418 306 N N 3.771 122.362 118.700 -0.182 0.000 2.411 306 N HA 0.032 4.772 4.740 -0.000 0.000 0.259 306 N C 0.686 176.083 175.510 -0.188 0.000 1.103 306 N CA -0.180 52.787 53.050 -0.139 0.000 0.954 306 N CB 1.744 40.192 38.487 -0.065 0.000 1.085 306 N HN 0.543 nan 8.380 nan 0.000 0.485 307 V N 1.188 120.975 119.914 -0.212 0.000 3.541 307 V HA 0.127 4.246 4.120 -0.000 0.000 0.267 307 V C 1.297 177.369 176.094 -0.036 0.000 1.213 307 V CA 0.929 63.081 62.300 -0.246 0.000 1.149 307 V CB -0.438 31.208 31.823 -0.295 0.000 0.822 307 V HN 0.538 nan 8.190 nan 0.000 0.462 308 E N 1.802 121.988 120.200 -0.023 0.000 2.140 308 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 308 E C 2.223 178.830 176.600 0.012 0.000 0.973 308 E CA 1.434 57.840 56.400 0.011 0.000 0.829 308 E CB -0.066 29.639 29.700 0.008 0.000 0.781 308 E HN 0.825 nan 8.360 nan 0.000 0.466 309 T N -1.991 112.561 114.554 -0.003 0.000 3.044 309 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 309 T C 0.160 174.863 174.700 0.006 0.000 1.081 309 T CA 0.032 62.134 62.100 0.004 0.000 1.040 309 T CB 0.136 69.005 68.868 0.003 0.000 0.962 309 T HN -0.134 nan 8.240 nan 0.000 0.506 310 D N 2.292 122.687 120.400 -0.008 0.000 2.718 310 D HA -0.112 4.528 4.640 -0.000 0.000 0.242 310 D C -0.197 176.092 176.300 -0.019 0.000 1.123 310 D CA 1.447 55.449 54.000 0.004 0.000 0.690 310 D CB -1.739 39.101 40.800 0.066 0.000 1.059 310 D HN 0.811 nan 8.370 nan 0.000 0.429 311 T N -2.756 111.769 114.554 -0.048 0.000 2.876 311 T HA 0.822 5.171 4.350 -0.000 0.000 0.289 311 T C -0.277 174.387 174.700 -0.060 0.000 1.014 311 T CA -0.447 61.639 62.100 -0.024 0.000 0.986 311 T CB 2.752 71.623 68.868 0.005 0.000 1.021 311 T HN 0.327 nan 8.240 nan 0.000 0.458 312 A N 1.860 124.661 122.820 -0.031 0.000 2.401 312 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 312 A C -0.672 176.945 177.584 0.055 0.000 1.075 312 A CA -0.824 51.184 52.037 -0.048 0.000 0.746 312 A CB 1.695 20.606 19.000 -0.148 0.000 1.277 312 A HN 0.965 nan 8.150 nan 0.000 0.425 313 E N 1.106 121.382 120.200 0.127 0.000 2.317 313 E HA 0.704 5.054 4.350 -0.000 0.000 0.270 313 E C -1.691 175.046 176.600 0.229 0.000 0.885 313 E CA -0.539 55.962 56.400 0.168 0.000 0.760 313 E CB 1.680 31.536 29.700 0.259 0.000 1.227 313 E HN 0.597 nan 8.360 nan 0.000 0.434 314 I N 3.175 123.766 120.570 0.035 0.000 2.499 314 I HA 0.532 4.701 4.170 -0.000 0.000 0.288 314 I C -0.386 175.565 176.117 -0.276 0.000 1.048 314 I CA -0.706 60.618 61.300 0.040 0.000 1.062 314 I CB 1.897 39.952 38.000 0.092 0.000 1.238 314 I HN 0.340 nan 8.210 nan 0.000 0.426 315 R N 4.977 125.228 120.500 -0.415 0.000 2.740 315 R HA 0.633 4.973 4.340 -0.000 0.000 0.273 315 R C -1.181 175.025 176.300 -0.158 0.000 0.998 315 R CA -1.083 54.645 56.100 -0.619 0.000 0.900 315 R CB 2.701 32.126 30.300 -1.458 0.000 1.223 315 R HN 0.469 nan 8.270 nan 0.000 0.466 316 L N 2.603 123.773 121.223 -0.089 0.000 2.461 316 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 316 L C 0.638 177.583 176.870 0.125 0.000 1.197 316 L CA 0.275 55.141 54.840 0.043 0.000 0.836 316 L CB 0.270 42.327 42.059 -0.003 0.000 1.105 316 L HN 0.445 nan 8.230 nan 0.000 0.477 317 M N 2.054 121.741 119.600 0.145 0.000 2.269 317 M HA -0.061 4.419 4.480 -0.000 0.000 0.350 317 M C 0.941 177.258 176.300 0.027 0.000 1.429 317 M CA 0.109 55.441 55.300 0.053 0.000 1.063 317 M CB 0.634 33.214 32.600 -0.033 0.000 1.841 317 M HN 0.777 nan 8.290 nan 0.000 0.455 318 c N 2.440 121.043 118.600 0.005 0.000 2.563 318 c HA 0.016 4.585 4.570 -0.000 0.000 0.268 318 c C 1.618 175.707 174.090 -0.001 0.000 1.365 318 c CA 0.321 56.661 56.329 0.018 0.000 1.754 318 c CB -0.393 42.126 42.510 0.015 0.000 1.932 318 c HN 0.892 nan 8.230 nan 0.000 0.536 319 T N 1.310 115.816 114.554 -0.081 0.000 2.946 319 T HA -0.038 4.311 4.350 -0.000 0.000 0.312 319 T C 1.236 175.818 174.700 -0.196 0.000 1.066 319 T CA 0.777 62.785 62.100 -0.154 0.000 1.138 319 T CB 0.442 69.159 68.868 -0.253 0.000 1.014 319 T HN 0.776 nan 8.240 nan 0.000 0.544 320 E N 2.129 122.154 120.200 -0.291 0.000 2.409 320 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 320 E C 0.477 176.445 176.600 -1.054 0.000 1.024 320 E CA 0.541 56.583 56.400 -0.595 0.000 0.861 320 E CB -0.132 29.367 29.700 -0.334 0.000 0.788 320 E HN 0.494 nan 8.360 nan 0.000 0.521 321 T N 2.413 116.576 114.554 -0.650 0.000 3.945 321 T HA 0.103 4.453 4.350 -0.000 0.000 0.306 321 T C -0.925 173.463 174.700 -0.521 0.000 1.475 321 T CA -0.471 61.280 62.100 -0.582 0.000 1.177 321 T CB -0.703 67.889 68.868 -0.459 0.000 1.272 321 T HN 0.098 nan 8.240 nan 0.000 0.930 322 Y N 1.146 121.316 120.300 -0.216 0.000 2.717 322 Y HA 0.073 4.623 4.550 -0.000 0.000 0.330 322 Y C 1.280 177.050 175.900 -0.217 0.000 1.217 322 Y CA -1.018 56.967 58.100 -0.191 0.000 1.506 322 Y CB 0.015 38.398 38.460 -0.128 0.000 1.268 322 Y HN 0.418 nan 8.280 nan 0.000 0.561 323 L N 1.338 122.525 121.223 -0.061 0.000 2.585 323 L HA 0.123 4.462 4.340 -0.000 0.000 0.226 323 L C 0.541 177.383 176.870 -0.046 0.000 1.113 323 L CA 0.120 54.890 54.840 -0.117 0.000 0.876 323 L CB 0.040 42.013 42.059 -0.143 0.000 1.072 323 L HN 0.593 nan 8.230 nan 0.000 0.468 324 D N -0.009 120.378 120.400 -0.021 0.000 2.348 324 D HA 0.279 4.919 4.640 -0.000 0.000 0.249 324 D C -0.439 175.843 176.300 -0.031 0.000 1.110 324 D CA 0.255 54.239 54.000 -0.028 0.000 0.967 324 D CB 1.485 42.262 40.800 -0.038 0.000 1.139 324 D HN -0.189 nan 8.370 nan 0.000 0.466 325 T N 2.430 116.958 114.554 -0.044 0.000 2.937 325 T HA 0.446 4.795 4.350 -0.000 0.000 0.297 325 T C -2.530 172.127 174.700 -0.072 0.000 0.991 325 T CA -1.147 60.922 62.100 -0.053 0.000 0.990 325 T CB 2.007 70.841 68.868 -0.057 0.000 0.991 325 T HN 0.177 nan 8.240 nan 0.000 0.440 326 P HA 0.501 nan 4.420 nan 0.000 0.272 326 P C -0.556 176.714 177.300 -0.051 0.000 1.240 326 P CA -0.680 62.384 63.100 -0.059 0.000 0.791 326 P CB 0.600 32.262 31.700 -0.063 0.000 0.978 327 R N -0.228 120.253 120.500 -0.031 0.000 2.663 327 R HA 0.623 4.963 4.340 -0.000 0.000 0.267 327 R C -3.076 173.230 176.300 0.009 0.000 1.038 327 R CA -1.919 54.173 56.100 -0.012 0.000 0.886 327 R CB 0.854 31.179 30.300 0.042 0.000 1.249 327 R HN 0.181 nan 8.270 nan 0.000 0.463 328 P HA 0.143 nan 4.420 nan 0.000 0.297 328 P C -0.869 176.499 177.300 0.113 0.000 1.303 328 P CA -0.323 62.802 63.100 0.042 0.000 0.753 328 P CB 0.341 32.047 31.700 0.010 0.000 1.281 329 D N 0.046 120.499 120.400 0.088 0.000 2.400 329 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 329 D C -0.084 176.285 176.300 0.116 0.000 1.157 329 D CA 0.548 54.592 54.000 0.073 0.000 0.889 329 D CB -0.136 40.688 40.800 0.040 0.000 1.199 329 D HN 0.232 nan 8.370 nan 0.000 0.436 330 D N 0.073 120.457 120.400 -0.026 0.000 2.458 330 D HA 0.292 4.932 4.640 -0.000 0.000 0.243 330 D C 1.530 177.750 176.300 -0.134 0.000 1.146 330 D CA 0.688 54.544 54.000 -0.240 0.000 0.877 330 D CB 0.634 41.276 40.800 -0.263 0.000 1.176 330 D HN 0.597 nan 8.370 nan 0.000 0.461 331 G N 1.848 110.540 108.800 -0.179 0.000 2.162 331 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 331 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 331 G C 1.095 176.065 174.900 0.116 0.000 0.976 331 G CA 0.817 45.914 45.100 -0.006 0.000 0.655 331 G HN 0.589 nan 8.290 nan 0.000 0.533 332 S N -0.772 115.047 115.700 0.199 0.000 2.496 332 S HA 0.344 4.814 4.470 -0.000 0.000 0.224 332 S C 1.097 175.751 174.600 0.091 0.000 0.996 332 S CA 0.320 58.592 58.200 0.118 0.000 0.927 332 S CB 0.088 63.343 63.200 0.093 0.000 0.774 332 S HN 0.542 nan 8.310 nan 0.000 0.524 333 I N 4.377 125.026 120.570 0.131 0.000 2.329 333 I HA 0.121 4.291 4.170 -0.000 0.000 0.295 333 I C 0.928 177.061 176.117 0.027 0.000 1.109 333 I CA -0.369 60.928 61.300 -0.006 0.000 1.297 333 I CB 0.198 38.075 38.000 -0.205 0.000 1.433 333 I HN 0.259 nan 8.210 nan 0.000 0.509 334 T N 2.785 117.343 114.554 0.006 0.000 2.766 334 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 334 T C 0.692 175.390 174.700 -0.003 0.000 1.024 334 T CA 0.118 62.222 62.100 0.007 0.000 1.018 334 T CB 1.486 70.354 68.868 -0.000 0.000 1.002 334 T HN 1.005 nan 8.240 nan 0.000 0.532 335 G N 1.515 110.314 108.800 -0.002 0.000 2.725 335 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 335 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 335 G C -2.391 172.507 174.900 -0.004 0.000 1.357 335 G CA -0.477 44.618 45.100 -0.007 0.000 0.866 335 G HN 0.928 nan 8.290 nan 0.000 0.548 336 P HA 0.315 nan 4.420 nan 0.000 0.282 336 P C 1.371 178.667 177.300 -0.007 0.000 1.286 336 P CA 0.151 63.246 63.100 -0.008 0.000 0.777 336 P CB 0.078 31.770 31.700 -0.015 0.000 1.184 337 c N -0.290 118.307 118.600 -0.004 0.000 2.413 337 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 337 c C 2.297 176.374 174.090 -0.021 0.000 1.265 337 c CA 1.165 57.494 56.329 -0.000 0.000 1.752 337 c CB -1.430 41.085 42.510 0.008 0.000 1.998 337 c HN 0.640 nan 8.230 nan 0.000 0.489 338 E N 0.769 120.945 120.200 -0.040 0.000 2.482 338 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 338 E C 0.607 177.172 176.600 -0.059 0.000 1.047 338 E CA 0.236 56.599 56.400 -0.062 0.000 0.869 338 E CB -0.306 29.349 29.700 -0.076 0.000 0.836 338 E HN 0.410 nan 8.360 nan 0.000 0.520 339 S N 2.073 117.743 115.700 -0.049 0.000 2.549 339 S HA 0.066 4.536 4.470 -0.000 0.000 0.283 339 S C 0.963 175.518 174.600 -0.075 0.000 1.320 339 S CA -0.505 57.662 58.200 -0.056 0.000 1.058 339 S CB 0.756 63.929 63.200 -0.046 0.000 0.882 339 S HN 0.177 nan 8.310 nan 0.000 0.498 340 N N 2.905 121.562 118.700 -0.072 0.000 2.051 340 N HA -0.040 4.700 4.740 -0.000 0.000 0.192 340 N C 1.768 177.201 175.510 -0.129 0.000 1.049 340 N CA 1.604 54.609 53.050 -0.075 0.000 0.845 340 N CB -0.565 37.902 38.487 -0.033 0.000 1.031 340 N HN 0.688 nan 8.380 nan 0.000 0.425 341 G N -0.423 108.296 108.800 -0.135 0.000 2.808 341 G HA2 0.055 4.015 3.960 -0.000 0.000 0.210 341 G HA3 0.055 4.015 3.960 -0.000 0.000 0.210 341 G C 0.000 174.853 174.900 -0.080 0.000 1.177 341 G CA 0.049 45.099 45.100 -0.083 0.000 0.853 341 G HN 0.157 nan 8.290 nan 0.000 0.625 342 D N -0.588 119.747 120.400 -0.108 0.000 2.326 342 D HA 0.445 5.085 4.640 -0.000 0.000 0.248 342 D C 0.034 176.273 176.300 -0.102 0.000 1.001 342 D CA -0.543 53.406 54.000 -0.086 0.000 0.961 342 D CB 1.550 42.311 40.800 -0.065 0.000 1.183 342 D HN 0.119 nan 8.370 nan 0.000 0.502 343 K N -0.295 120.058 120.400 -0.078 0.000 3.071 343 K HA -0.180 4.140 4.320 -0.000 0.000 0.265 343 K C 0.984 177.526 176.600 -0.097 0.000 1.060 343 K CA 0.562 56.802 56.287 -0.079 0.000 0.767 343 K CB -1.155 31.304 32.500 -0.069 0.000 1.241 343 K HN 0.611 nan 8.250 nan 0.000 0.486 344 G N 0.151 108.891 108.800 -0.101 0.000 2.683 344 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.213 344 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.213 344 G C 0.287 175.096 174.900 -0.152 0.000 1.142 344 G CA 0.400 45.431 45.100 -0.116 0.000 0.793 344 G HN 0.447 nan 8.290 nan 0.000 0.534 345 S N 0.211 115.820 115.700 -0.151 0.000 2.564 345 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 345 S C 0.658 175.171 174.600 -0.146 0.000 1.333 345 S CA 0.161 58.254 58.200 -0.178 0.000 1.048 345 S CB 1.094 64.204 63.200 -0.151 0.000 0.900 345 S HN 1.686 nan 8.310 nan 0.000 0.505 346 G N 1.289 109.996 108.800 -0.155 0.000 2.795 346 G HA2 0.443 4.403 3.960 -0.000 0.000 0.664 346 G HA3 0.443 4.403 3.960 -0.000 0.000 0.664 346 G C -0.084 174.747 174.900 -0.115 0.000 1.381 346 G CA -0.336 44.695 45.100 -0.115 0.000 0.853 346 G HN 2.240 nan 8.290 nan 0.000 0.545 347 G N -1.517 107.234 108.800 -0.083 0.000 2.321 347 G HA2 0.704 4.664 3.960 -0.000 0.000 0.296 347 G HA3 0.704 4.664 3.960 -0.000 0.000 0.296 347 G C -1.398 173.473 174.900 -0.048 0.000 1.287 347 G CA 0.234 45.290 45.100 -0.074 0.000 0.846 347 G HN 1.956 nan 8.290 nan 0.000 0.508 348 I N -0.550 119.983 120.570 -0.060 0.000 2.908 348 I HA 0.505 4.674 4.170 -0.000 0.000 0.300 348 I C -0.648 175.343 176.117 -0.210 0.000 1.385 348 I CA -0.952 60.300 61.300 -0.080 0.000 1.004 348 I CB 2.225 40.213 38.000 -0.020 0.000 1.309 348 I HN 0.608 nan 8.210 nan 0.000 0.449 349 K N 3.427 123.484 120.400 -0.572 0.000 2.350 349 K HA 0.513 4.832 4.320 -0.000 0.000 0.279 349 K C -0.391 176.134 176.600 -0.124 0.000 1.027 349 K CA -0.000 56.010 56.287 -0.461 0.000 0.969 349 K CB 0.944 32.940 32.500 -0.840 0.000 0.954 349 K HN 0.762 nan 8.250 nan 0.000 0.474 350 G N 1.768 110.572 108.800 0.006 0.000 2.495 350 G HA2 0.504 4.464 3.960 -0.000 0.000 0.318 350 G HA3 0.504 4.464 3.960 -0.000 0.000 0.318 350 G C -0.495 174.518 174.900 0.189 0.000 1.257 350 G CA -0.913 44.248 45.100 0.103 0.000 0.962 350 G HN 0.724 nan 8.290 nan 0.000 0.483 351 G N -0.727 108.199 108.800 0.208 0.000 2.483 351 G HA2 0.506 4.465 3.960 -0.000 0.000 0.248 351 G HA3 0.506 4.465 3.960 -0.000 0.000 0.248 351 G C -1.187 173.908 174.900 0.325 0.000 1.248 351 G CA -0.114 45.124 45.100 0.229 0.000 0.838 351 G HN 0.845 nan 8.290 nan 0.000 0.566 352 F N 1.760 121.745 119.950 0.059 0.000 2.639 352 F HA 0.547 5.074 4.527 -0.000 0.000 0.326 352 F C -1.440 174.303 175.800 -0.096 0.000 1.150 352 F CA -1.102 56.853 58.000 -0.074 0.000 1.057 352 F CB 1.412 40.385 39.000 -0.045 0.000 1.300 352 F HN 0.596 nan 8.300 nan 0.000 0.486 353 V N 5.499 124.987 119.914 -0.710 0.000 3.012 353 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 353 V C -1.471 174.230 176.094 -0.654 0.000 1.166 353 V CA -0.542 61.392 62.300 -0.612 0.000 0.974 353 V CB 2.371 34.108 31.823 -0.143 0.000 1.040 353 V HN 0.864 nan 8.190 nan 0.000 0.428 354 H N 3.281 122.162 119.070 -0.315 0.000 2.487 354 H HA 0.532 5.088 4.556 -0.000 0.000 0.333 354 H C -0.193 175.184 175.328 0.082 0.000 1.114 354 H CA -0.073 55.913 56.048 -0.103 0.000 1.310 354 H CB 1.256 30.968 29.762 -0.084 0.000 1.462 354 H HN 0.645 nan 8.280 nan 0.000 0.516 355 Q N 3.400 123.395 119.800 0.325 0.000 2.372 355 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 355 Q C -0.863 175.288 176.000 0.251 0.000 0.993 355 Q CA -0.929 55.060 55.803 0.309 0.000 0.854 355 Q CB 0.563 29.608 28.738 0.512 0.000 1.231 355 Q HN 0.620 nan 8.270 nan 0.000 0.462 356 R N 4.015 124.622 120.500 0.178 0.000 2.207 356 R HA 0.440 4.780 4.340 -0.000 0.000 0.334 356 R C -0.565 175.803 176.300 0.113 0.000 1.013 356 R CA 0.029 56.208 56.100 0.132 0.000 0.858 356 R CB 1.072 31.422 30.300 0.083 0.000 1.094 356 R HN 0.580 nan 8.270 nan 0.000 0.457 357 M N 0.810 120.479 119.600 0.115 0.000 2.777 357 M HA 0.408 4.888 4.480 -0.000 0.000 0.307 357 M C 1.188 177.524 176.300 0.060 0.000 1.228 357 M CA -0.565 54.789 55.300 0.089 0.000 0.871 357 M CB 1.629 34.292 32.600 0.105 0.000 1.721 357 M HN 0.658 nan 8.290 nan 0.000 0.487 358 A N 0.143 122.988 122.820 0.041 0.000 1.870 358 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 358 A C 1.680 179.280 177.584 0.027 0.000 1.286 358 A CA 2.565 54.617 52.037 0.026 0.000 0.682 358 A CB -0.989 18.021 19.000 0.017 0.000 0.844 358 A HN 0.733 nan 8.150 nan 0.000 0.460 359 S N -0.907 114.810 115.700 0.027 0.000 2.588 359 S HA 0.354 4.824 4.470 -0.000 0.000 0.245 359 S C 0.025 174.648 174.600 0.038 0.000 1.021 359 S CA -0.253 57.962 58.200 0.025 0.000 1.006 359 S CB -0.070 63.138 63.200 0.014 0.000 0.830 359 S HN 0.516 nan 8.310 nan 0.000 0.468 360 K N 1.181 121.618 120.400 0.061 0.000 2.527 360 K HA 0.539 4.858 4.320 -0.000 0.000 0.260 360 K C -1.956 174.728 176.600 0.140 0.000 0.937 360 K CA -0.592 55.752 56.287 0.096 0.000 0.826 360 K CB 1.996 34.549 32.500 0.089 0.000 1.359 360 K HN 0.161 nan 8.250 nan 0.000 0.434 361 I N 1.672 122.344 120.570 0.171 0.000 2.465 361 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 361 I C -0.449 175.790 176.117 0.204 0.000 1.014 361 I CA -0.490 60.922 61.300 0.188 0.000 1.093 361 I CB 1.738 39.825 38.000 0.145 0.000 1.267 361 I HN 0.724 nan 8.210 nan 0.000 0.431 362 G N 6.710 115.609 108.800 0.165 0.000 2.343 362 G HA2 0.549 4.508 3.960 -0.000 0.000 0.319 362 G HA3 0.549 4.508 3.960 -0.000 0.000 0.319 362 G C -0.871 173.906 174.900 -0.205 0.000 1.126 362 G CA -0.631 44.321 45.100 -0.246 0.000 0.889 362 G HN 0.606 nan 8.290 nan 0.000 0.457 363 R N 1.527 121.769 120.500 -0.431 0.000 2.337 363 R HA 0.252 4.591 4.340 -0.000 0.000 0.319 363 R C -1.318 174.642 176.300 -0.566 0.000 0.954 363 R CA -0.530 55.378 56.100 -0.320 0.000 0.840 363 R CB 1.736 32.019 30.300 -0.029 0.000 1.164 363 R HN 0.546 nan 8.270 nan 0.000 0.472 364 W N 2.875 123.888 121.300 -0.478 0.000 2.417 364 W HA 0.394 5.054 4.660 -0.000 0.000 0.317 364 W C -0.276 176.014 176.519 -0.381 0.000 1.121 364 W CA -0.147 56.955 57.345 -0.405 0.000 1.208 364 W CB 0.804 29.972 29.460 -0.487 0.000 1.253 364 W HN 0.416 nan 8.180 nan 0.000 0.533 365 Y N 0.907 121.328 120.300 0.203 0.000 2.581 365 Y HA 0.578 5.128 4.550 -0.000 0.000 0.345 365 Y C 0.153 176.154 175.900 0.169 0.000 1.036 365 Y CA -1.261 56.960 58.100 0.202 0.000 1.042 365 Y CB 2.250 40.775 38.460 0.108 0.000 1.289 365 Y HN 0.320 nan 8.280 nan 0.000 0.471 366 S N 1.599 117.491 115.700 0.320 0.000 2.570 366 S HA 0.960 5.429 4.470 -0.000 0.000 0.286 366 S C -1.124 173.582 174.600 0.176 0.000 1.099 366 S CA -1.056 57.291 58.200 0.245 0.000 0.913 366 S CB 2.835 66.118 63.200 0.140 0.000 1.085 366 S HN 0.859 nan 8.310 nan 0.000 0.480 367 R N -0.635 119.967 120.500 0.170 0.000 2.710 367 R HA 0.638 4.977 4.340 -0.000 0.000 0.270 367 R C -0.806 175.558 176.300 0.107 0.000 1.021 367 R CA -0.791 55.357 56.100 0.080 0.000 0.889 367 R CB 0.561 30.830 30.300 -0.051 0.000 1.243 367 R HN 0.743 nan 8.270 nan 0.000 0.464 368 T N -0.229 114.363 114.554 0.064 0.000 2.932 368 T HA 0.058 4.408 4.350 -0.000 0.000 0.312 368 T C 1.105 175.846 174.700 0.068 0.000 1.071 368 T CA -0.456 61.679 62.100 0.060 0.000 1.128 368 T CB 0.568 69.448 68.868 0.021 0.000 0.984 368 T HN 0.592 nan 8.240 nan 0.000 0.549 369 M N 1.963 121.603 119.600 0.067 0.000 2.132 369 M HA 0.084 4.564 4.480 -0.000 0.000 0.263 369 M C 1.483 177.810 176.300 0.045 0.000 1.065 369 M CA 1.092 56.432 55.300 0.066 0.000 1.122 369 M CB -0.617 32.013 32.600 0.051 0.000 1.365 369 M HN 0.813 nan 8.290 nan 0.000 0.411 370 S N -0.078 115.639 115.700 0.029 0.000 2.545 370 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 370 S C 1.028 175.630 174.600 0.003 0.000 1.299 370 S CA -0.379 57.829 58.200 0.013 0.000 1.048 370 S CB 0.642 63.845 63.200 0.005 0.000 0.938 370 S HN 0.341 nan 8.310 nan 0.000 0.496 371 K N 2.538 122.939 120.400 0.002 0.000 2.211 371 K HA -0.036 4.283 4.320 -0.000 0.000 0.203 371 K C 1.321 177.909 176.600 -0.019 0.000 1.050 371 K CA 1.561 57.846 56.287 -0.003 0.000 0.945 371 K CB -0.028 32.475 32.500 0.005 0.000 0.732 371 K HN 0.613 nan 8.250 nan 0.000 0.451 372 T N 0.090 114.629 114.554 -0.025 0.000 3.026 372 T HA 0.088 4.438 4.350 -0.000 0.000 0.245 372 T C 0.354 175.018 174.700 -0.059 0.000 1.004 372 T CA 0.237 62.313 62.100 -0.039 0.000 1.069 372 T CB 0.442 69.291 68.868 -0.030 0.000 1.005 372 T HN 0.063 nan 8.240 nan 0.000 0.472 373 K N 1.137 121.504 120.400 -0.055 0.000 2.245 373 K HA 0.542 4.862 4.320 -0.000 0.000 0.234 373 K C -0.221 176.310 176.600 -0.114 0.000 1.021 373 K CA -0.858 55.380 56.287 -0.083 0.000 0.898 373 K CB 1.322 33.795 32.500 -0.044 0.000 1.163 373 K HN -0.120 nan 8.250 nan 0.000 0.459 374 R N 1.118 121.495 120.500 -0.204 0.000 4.680 374 R HA 0.213 4.553 4.340 -0.000 0.000 0.222 374 R C -0.528 175.739 176.300 -0.055 0.000 1.803 374 R CA -0.063 55.864 56.100 -0.287 0.000 1.560 374 R CB -0.042 29.694 30.300 -0.940 0.000 1.412 374 R HN 0.256 nan 8.270 nan 0.000 0.815 375 M N 0.645 120.250 119.600 0.009 0.000 2.253 375 M HA 0.376 4.856 4.480 -0.000 0.000 0.314 375 M C 0.433 176.770 176.300 0.062 0.000 1.019 375 M CA -0.444 54.896 55.300 0.067 0.000 0.932 375 M CB 1.551 34.180 32.600 0.049 0.000 1.606 375 M HN 0.532 nan 8.290 nan 0.000 0.430 376 G N 3.057 111.906 108.800 0.081 0.000 2.781 376 G HA2 0.016 3.975 3.960 -0.000 0.000 0.683 376 G HA3 0.016 3.975 3.960 -0.000 0.000 0.683 376 G C -1.328 173.613 174.900 0.069 0.000 1.390 376 G CA -0.768 44.370 45.100 0.063 0.000 0.850 376 G HN 0.701 nan 8.290 nan 0.000 0.557 377 M N 0.613 120.242 119.600 0.047 0.000 2.274 377 M HA 0.633 5.113 4.480 -0.000 0.000 0.272 377 M C 0.019 176.325 176.300 0.009 0.000 1.053 377 M CA 0.500 55.828 55.300 0.046 0.000 0.978 377 M CB 1.714 34.334 32.600 0.034 0.000 1.836 377 M HN 1.810 nan 8.290 nan 0.000 0.484 378 G N 3.156 112.005 108.800 0.082 0.000 2.400 378 G HA2 0.664 4.624 3.960 -0.000 0.000 0.333 378 G HA3 0.664 4.624 3.960 -0.000 0.000 0.333 378 G C -2.011 172.912 174.900 0.039 0.000 1.143 378 G CA -0.585 44.528 45.100 0.022 0.000 0.914 378 G HN 0.707 nan 8.290 nan 0.000 0.480 379 L N 0.997 122.123 121.223 -0.162 0.000 2.309 379 L HA 0.756 5.096 4.340 -0.000 0.000 0.282 379 L C -1.318 175.443 176.870 -0.182 0.000 1.036 379 L CA -0.968 53.833 54.840 -0.065 0.000 0.806 379 L CB 0.996 42.992 42.059 -0.106 0.000 1.220 379 L HN 0.528 nan 8.230 nan 0.000 0.429 380 Y N 3.085 123.411 120.300 0.043 0.000 2.553 380 Y HA 0.738 5.288 4.550 -0.000 0.000 0.347 380 Y C -0.700 175.154 175.900 -0.076 0.000 1.019 380 Y CA -0.791 57.310 58.100 0.000 0.000 1.032 380 Y CB 2.361 40.828 38.460 0.012 0.000 1.284 380 Y HN 0.411 nan 8.280 nan 0.000 0.466 381 V N 2.494 122.346 119.914 -0.103 0.000 2.971 381 V HA 0.675 4.794 4.120 -0.000 0.000 0.309 381 V C -1.727 174.160 176.094 -0.344 0.000 1.130 381 V CA -0.791 61.191 62.300 -0.529 0.000 0.964 381 V CB 2.285 33.263 31.823 -1.410 0.000 1.029 381 V HN 0.785 nan 8.190 nan 0.000 0.427 382 K N 3.874 124.031 120.400 -0.405 0.000 2.513 382 K HA 0.571 4.891 4.320 -0.000 0.000 0.251 382 K C -2.116 174.255 176.600 -0.383 0.000 0.939 382 K CA -0.568 55.562 56.287 -0.262 0.000 0.793 382 K CB 1.875 34.333 32.500 -0.071 0.000 1.241 382 K HN 0.667 nan 8.250 nan 0.000 0.431 383 Y N 3.038 123.280 120.300 -0.097 0.000 2.323 383 Y HA 0.185 4.735 4.550 -0.000 0.000 0.331 383 Y C 0.558 176.442 175.900 -0.025 0.000 1.092 383 Y CA 0.187 58.253 58.100 -0.056 0.000 1.150 383 Y CB 0.901 39.331 38.460 -0.051 0.000 1.200 383 Y HN 0.795 nan 8.280 nan 0.000 0.472 384 D N 0.453 120.931 120.400 0.129 0.000 3.565 384 D HA -0.166 4.474 4.640 -0.000 0.000 0.257 384 D C 0.625 176.938 176.300 0.021 0.000 1.938 384 D CA 1.717 55.760 54.000 0.071 0.000 1.130 384 D CB -0.829 40.013 40.800 0.070 0.000 0.859 384 D HN 1.100 nan 8.370 nan 0.000 1.039 385 G N -0.027 108.775 108.800 0.002 0.000 2.741 385 G HA2 0.093 4.052 3.960 -0.000 0.000 0.222 385 G HA3 0.093 4.052 3.960 -0.000 0.000 0.222 385 G C -1.036 173.824 174.900 -0.067 0.000 1.364 385 G CA 0.554 45.638 45.100 -0.027 0.000 0.866 385 G HN 0.900 nan 8.290 nan 0.000 0.555 386 D N -0.053 120.291 120.400 -0.093 0.000 2.505 386 D HA 0.604 5.244 4.640 -0.000 0.000 0.250 386 D C -1.313 174.862 176.300 -0.209 0.000 1.164 386 D CA -2.091 51.812 54.000 -0.163 0.000 0.870 386 D CB 1.761 42.502 40.800 -0.098 0.000 1.160 386 D HN 0.011 nan 8.370 nan 0.000 0.549 387 P HA -0.044 nan 4.420 nan 0.000 0.223 387 P C 0.946 178.124 177.300 -0.203 0.000 1.144 387 P CA 0.659 63.479 63.100 -0.466 0.000 0.783 387 P CB 0.134 31.169 31.700 -1.109 0.000 0.771 388 W N -0.269 120.888 121.300 -0.239 0.000 2.476 388 W HA 0.059 4.719 4.660 -0.000 0.000 0.281 388 W C 1.931 178.398 176.519 -0.086 0.000 1.230 388 W CA 1.798 59.068 57.345 -0.125 0.000 1.287 388 W CB -1.766 27.659 29.460 -0.057 0.000 1.108 388 W HN 0.129 nan 8.180 nan 0.000 0.567 389 T N -4.237 110.400 114.554 0.139 0.000 2.985 389 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 389 T C -0.146 174.563 174.700 0.015 0.000 1.021 389 T CA -0.116 62.027 62.100 0.072 0.000 0.957 389 T CB -0.001 68.910 68.868 0.073 0.000 1.047 389 T HN -0.314 nan 8.240 nan 0.000 0.511 390 D N 2.735 123.124 120.400 -0.019 0.000 2.365 390 D HA 0.326 4.966 4.640 -0.000 0.000 0.237 390 D C 1.135 177.404 176.300 -0.052 0.000 1.190 390 D CA 0.005 53.979 54.000 -0.043 0.000 0.867 390 D CB 1.260 42.019 40.800 -0.068 0.000 1.050 390 D HN 0.380 nan 8.370 nan 0.000 0.491 391 S N 1.403 117.080 115.700 -0.038 0.000 2.558 391 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 391 S C 0.626 175.185 174.600 -0.067 0.000 0.975 391 S CA -0.389 57.785 58.200 -0.042 0.000 0.912 391 S CB 0.173 63.361 63.200 -0.019 0.000 0.776 391 S HN 0.256 nan 8.310 nan 0.000 0.526 392 D N 2.776 123.137 120.400 -0.065 0.000 2.400 392 D HA 0.445 5.084 4.640 -0.000 0.000 0.238 392 D C 0.356 176.596 176.300 -0.100 0.000 1.157 392 D CA 0.425 54.384 54.000 -0.068 0.000 0.889 392 D CB 0.821 41.592 40.800 -0.049 0.000 1.199 392 D HN 0.448 nan 8.370 nan 0.000 0.436 393 A N 1.656 124.420 122.820 -0.094 0.000 2.425 393 A HA 0.228 4.548 4.320 -0.000 0.000 0.249 393 A C -0.144 177.387 177.584 -0.087 0.000 1.084 393 A CA -0.447 51.521 52.037 -0.115 0.000 0.781 393 A CB 0.168 19.117 19.000 -0.085 0.000 1.019 393 A HN 0.388 nan 8.150 nan 0.000 0.490 394 L N 1.712 122.869 121.223 -0.109 0.000 2.416 394 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 394 L C 1.063 177.988 176.870 0.091 0.000 1.161 394 L CA 0.574 55.394 54.840 -0.034 0.000 0.845 394 L CB 0.436 42.442 42.059 -0.088 0.000 1.119 394 L HN 0.765 nan 8.230 nan 0.000 0.464 395 A N 4.283 127.133 122.820 0.050 0.000 2.451 395 A HA 0.286 4.606 4.320 -0.000 0.000 0.266 395 A C -0.165 177.431 177.584 0.019 0.000 1.119 395 A CA -0.463 51.595 52.037 0.034 0.000 0.786 395 A CB -0.236 18.760 19.000 -0.007 0.000 1.061 395 A HN 0.627 nan 8.150 nan 0.000 0.503 396 L N 3.789 124.973 121.223 -0.065 0.000 2.562 396 L HA 0.161 4.500 4.340 -0.000 0.000 0.271 396 L C 1.366 178.089 176.870 -0.245 0.000 1.167 396 L CA 1.232 55.822 54.840 -0.416 0.000 0.917 396 L CB 0.618 42.478 42.059 -0.331 0.000 1.187 396 L HN 0.752 nan 8.230 nan 0.000 0.482 397 S N 3.069 118.618 115.700 -0.252 0.000 2.468 397 S HA 0.503 4.972 4.470 -0.000 0.000 0.226 397 S C 0.577 175.153 174.600 -0.041 0.000 1.051 397 S CA 0.431 58.601 58.200 -0.049 0.000 0.943 397 S CB -0.058 63.207 63.200 0.108 0.000 0.810 397 S HN 1.037 nan 8.310 nan 0.000 0.509 398 G N -0.242 108.479 108.800 -0.132 0.000 2.356 398 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 398 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 398 G C -1.869 172.955 174.900 -0.126 0.000 1.423 398 G CA -0.483 44.570 45.100 -0.079 0.000 0.806 398 G HN 0.219 nan 8.290 nan 0.000 0.527 399 V N 2.013 121.887 119.914 -0.067 0.000 2.334 399 V HA 0.237 4.356 4.120 -0.000 0.000 0.267 399 V C 1.318 177.363 176.094 -0.083 0.000 1.040 399 V CA -0.082 62.179 62.300 -0.066 0.000 0.866 399 V CB 0.762 32.573 31.823 -0.019 0.000 1.019 399 V HN 0.773 nan 8.190 nan 0.000 0.468 400 M N 3.728 123.201 119.600 -0.212 0.000 2.288 400 M HA 0.082 4.562 4.480 -0.000 0.000 0.266 400 M C 0.117 176.346 176.300 -0.119 0.000 1.072 400 M CA 1.330 56.369 55.300 -0.435 0.000 1.132 400 M CB 0.283 32.328 32.600 -0.925 0.000 1.386 400 M HN 0.439 nan 8.290 nan 0.000 0.432 401 V N 0.546 120.426 119.914 -0.057 0.000 2.623 401 V HA 0.237 4.357 4.120 -0.000 0.000 0.304 401 V C -0.108 175.994 176.094 0.014 0.000 1.054 401 V CA -1.112 61.195 62.300 0.011 0.000 0.882 401 V CB 1.799 33.647 31.823 0.041 0.000 1.002 401 V HN 0.347 nan 8.190 nan 0.000 0.424 402 S N 4.350 120.058 115.700 0.013 0.000 2.600 402 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 402 S C 1.105 175.720 174.600 0.026 0.000 1.325 402 S CA -0.288 57.921 58.200 0.014 0.000 1.002 402 S CB 0.813 64.016 63.200 0.005 0.000 0.921 402 S HN 0.715 nan 8.310 nan 0.000 0.554 403 M N 0.679 120.295 119.600 0.027 0.000 2.337 403 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 403 M C 1.291 177.611 176.300 0.034 0.000 1.067 403 M CA 1.669 56.987 55.300 0.031 0.000 1.074 403 M CB -0.904 31.712 32.600 0.026 0.000 1.395 403 M HN 0.835 nan 8.290 nan 0.000 0.431 404 E N -0.067 120.150 120.200 0.028 0.000 2.478 404 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 404 E C -0.046 176.575 176.600 0.036 0.000 1.045 404 E CA 0.333 56.750 56.400 0.028 0.000 0.868 404 E CB 0.189 29.900 29.700 0.017 0.000 0.885 404 E HN 0.413 nan 8.360 nan 0.000 0.505 405 E N 0.557 120.783 120.200 0.044 0.000 2.244 405 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 405 E C -2.493 174.161 176.600 0.089 0.000 0.914 405 E CA -2.554 53.878 56.400 0.054 0.000 0.794 405 E CB 1.461 31.185 29.700 0.040 0.000 1.210 405 E HN -0.091 nan 8.360 nan 0.000 0.414 406 P HA 0.165 nan 4.420 nan 0.000 0.276 406 P C -0.389 177.063 177.300 0.252 0.000 1.230 406 P CA -0.290 62.936 63.100 0.210 0.000 0.776 406 P CB 0.661 32.432 31.700 0.119 0.000 0.888 407 G N 2.454 111.464 108.800 0.350 0.000 3.003 407 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 407 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 407 G C -0.926 174.199 174.900 0.376 0.000 1.553 407 G CA -0.385 44.889 45.100 0.290 0.000 1.078 407 G HN 0.340 nan 8.290 nan 0.000 0.550 408 W N 0.844 122.216 121.300 0.120 0.000 2.055 408 W HA 0.525 5.185 4.660 -0.000 0.000 0.644 408 W C 0.281 177.003 176.519 0.338 0.000 1.508 408 W CA -0.688 56.772 57.345 0.192 0.000 0.956 408 W CB -0.469 29.058 29.460 0.111 0.000 3.478 408 W HN 0.314 nan 8.180 nan 0.000 0.744 409 Y N 1.690 122.255 120.300 0.441 0.000 2.683 409 Y HA 0.239 4.789 4.550 -0.000 0.000 0.340 409 Y C 0.753 176.867 175.900 0.358 0.000 1.245 409 Y CA -0.676 57.634 58.100 0.351 0.000 1.485 409 Y CB -0.310 38.375 38.460 0.374 0.000 1.328 409 Y HN 0.011 nan 8.280 nan 0.000 0.603 410 S N 3.238 119.193 115.700 0.426 0.000 2.549 410 S HA 0.889 5.359 4.470 -0.000 0.000 0.280 410 S C -1.189 173.626 174.600 0.358 0.000 1.109 410 S CA -0.894 57.492 58.200 0.309 0.000 0.905 410 S CB 1.902 65.199 63.200 0.161 0.000 1.081 410 S HN 0.472 nan 8.310 nan 0.000 0.477 411 F N -1.192 118.936 119.950 0.296 0.000 2.643 411 F HA 0.966 5.493 4.527 -0.000 0.000 0.314 411 F C -0.106 175.896 175.800 0.337 0.000 1.096 411 F CA -1.009 57.170 58.000 0.299 0.000 0.953 411 F CB 1.004 40.204 39.000 0.333 0.000 1.345 411 F HN 0.874 nan 8.300 nan 0.000 0.468 412 G N 0.714 109.797 108.800 0.473 0.000 2.420 412 G HA2 0.715 4.675 3.960 -0.000 0.000 0.331 412 G HA3 0.715 4.675 3.960 -0.000 0.000 0.331 412 G C -1.844 173.388 174.900 0.554 0.000 1.168 412 G CA -0.921 44.375 45.100 0.327 0.000 0.936 412 G HN 1.031 nan 8.290 nan 0.000 0.479 413 F N -1.137 118.960 119.950 0.245 0.000 2.711 413 F HA 0.770 5.296 4.527 -0.000 0.000 0.313 413 F C -0.857 175.040 175.800 0.161 0.000 1.141 413 F CA -1.371 56.778 58.000 0.249 0.000 0.941 413 F CB 1.554 40.768 39.000 0.357 0.000 1.349 413 F HN 0.400 nan 8.300 nan 0.000 0.464 414 E N 2.171 122.522 120.200 0.253 0.000 2.210 414 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 414 E C -1.144 175.579 176.600 0.205 0.000 0.883 414 E CA -0.811 55.645 56.400 0.095 0.000 0.761 414 E CB 2.994 32.762 29.700 0.112 0.000 1.156 414 E HN 0.518 nan 8.360 nan 0.000 0.412 415 I N 2.550 123.179 120.570 0.098 0.000 2.331 415 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 415 I C -0.049 176.107 176.117 0.064 0.000 0.998 415 I CA -0.929 60.450 61.300 0.133 0.000 1.267 415 I CB 0.666 38.732 38.000 0.109 0.000 1.386 415 I HN 0.136 nan 8.210 nan 0.000 0.476 416 K N 4.653 125.094 120.400 0.069 0.000 2.273 416 K HA 0.187 4.507 4.320 -0.000 0.000 0.287 416 K C -0.339 176.274 176.600 0.021 0.000 1.089 416 K CA -0.196 56.114 56.287 0.037 0.000 0.909 416 K CB 0.118 32.634 32.500 0.028 0.000 1.123 416 K HN 0.397 nan 8.250 nan 0.000 0.473 417 D N 1.538 121.944 120.400 0.009 0.000 2.478 417 D HA 0.153 4.793 4.640 -0.000 0.000 0.269 417 D C 0.813 177.114 176.300 0.003 0.000 1.232 417 D CA -0.220 53.781 54.000 0.001 0.000 1.059 417 D CB 0.915 41.710 40.800 -0.009 0.000 1.104 417 D HN 0.246 nan 8.370 nan 0.000 0.566 418 K N -0.418 119.982 120.400 -0.001 0.000 2.057 418 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 418 K C 0.939 177.541 176.600 0.002 0.000 1.049 418 K CA 1.300 57.587 56.287 0.000 0.000 0.931 418 K CB 0.136 32.635 32.500 -0.002 0.000 0.714 418 K HN 0.257 nan 8.250 nan 0.000 0.440 419 K N -0.922 119.479 120.400 0.001 0.000 2.520 419 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 419 K C -0.484 176.118 176.600 0.003 0.000 1.122 419 K CA -0.182 56.106 56.287 0.002 0.000 1.045 419 K CB 1.099 33.598 32.500 -0.001 0.000 0.932 419 K HN 0.234 nan 8.250 nan 0.000 0.571 420 c N -1.520 117.083 118.600 0.004 0.000 3.321 420 c HA 0.567 5.137 4.570 -0.000 0.000 0.329 420 c C -1.765 172.329 174.090 0.005 0.000 1.394 420 c CA -1.255 55.077 56.329 0.005 0.000 1.291 420 c CB 1.434 43.946 42.510 0.002 0.000 1.606 420 c HN 0.010 nan 8.230 nan 0.000 0.463 421 D N 0.682 121.087 120.400 0.008 0.000 2.185 421 D HA 0.601 5.240 4.640 -0.000 0.000 0.247 421 D C -0.702 175.585 176.300 -0.022 0.000 1.027 421 D CA -0.199 53.806 54.000 0.009 0.000 0.861 421 D CB 2.080 42.899 40.800 0.032 0.000 1.202 421 D HN 0.547 nan 8.370 nan 0.000 0.453 422 V N 4.016 123.899 119.914 -0.051 0.000 2.313 422 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 422 V C -2.191 173.778 176.094 -0.209 0.000 1.017 422 V CA -1.646 60.573 62.300 -0.135 0.000 0.823 422 V CB 1.279 33.012 31.823 -0.151 0.000 1.010 422 V HN 0.375 nan 8.190 nan 0.000 0.443 423 P HA 0.269 nan 4.420 nan 0.000 0.271 423 P C -0.635 176.352 177.300 -0.520 0.000 1.220 423 P CA -0.036 62.906 63.100 -0.265 0.000 0.768 423 P CB 0.805 32.436 31.700 -0.115 0.000 0.848 424 c N 3.973 122.259 118.600 -0.523 0.000 2.994 424 c HA 0.612 5.182 4.570 -0.000 0.000 0.304 424 c C -0.308 173.611 174.090 -0.285 0.000 1.273 424 c CA -0.528 55.425 56.329 -0.627 0.000 1.537 424 c CB 1.800 43.529 42.510 -1.302 0.000 2.001 424 c HN 0.450 nan 8.230 nan 0.000 0.471 425 I N 2.091 122.679 120.570 0.030 0.000 2.466 425 I HA 0.525 4.694 4.170 -0.000 0.000 0.289 425 I C 0.435 176.558 176.117 0.010 0.000 1.026 425 I CA 0.344 61.673 61.300 0.048 0.000 1.078 425 I CB 1.324 39.383 38.000 0.099 0.000 1.249 425 I HN 0.902 nan 8.210 nan 0.000 0.429 426 G N 6.501 115.075 108.800 -0.377 0.000 2.417 426 G HA2 0.818 4.778 3.960 -0.000 0.000 0.334 426 G HA3 0.818 4.778 3.960 -0.000 0.000 0.334 426 G C -0.929 173.604 174.900 -0.612 0.000 1.150 426 G CA -0.440 44.303 45.100 -0.594 0.000 0.923 426 G HN 0.461 nan 8.290 nan 0.000 0.485 427 I N 0.363 120.889 120.570 -0.074 0.000 2.499 427 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 427 I C -0.099 176.186 176.117 0.281 0.000 1.048 427 I CA -0.654 60.722 61.300 0.127 0.000 1.062 427 I CB 2.510 40.589 38.000 0.132 0.000 1.238 427 I HN 0.526 nan 8.210 nan 0.000 0.426 428 E N 7.523 127.954 120.200 0.385 0.000 2.290 428 E HA 0.362 4.711 4.350 -0.000 0.000 0.277 428 E C -1.122 175.592 176.600 0.189 0.000 1.035 428 E CA -0.367 56.224 56.400 0.318 0.000 0.873 428 E CB 0.803 30.725 29.700 0.371 0.000 1.029 428 E HN 0.530 nan 8.360 nan 0.000 0.419 429 M N 4.948 124.565 119.600 0.029 0.000 2.023 429 M HA 0.252 4.731 4.480 -0.000 0.000 0.325 429 M C -1.025 175.001 176.300 -0.457 0.000 0.963 429 M CA -0.829 54.412 55.300 -0.099 0.000 0.928 429 M CB 1.690 34.265 32.600 -0.042 0.000 1.429 429 M HN 0.198 nan 8.290 nan 0.000 0.404 430 V N 3.479 122.963 119.914 -0.716 0.000 2.498 430 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 430 V C 0.333 175.868 176.094 -0.931 0.000 1.048 430 V CA -0.551 61.083 62.300 -1.110 0.000 0.967 430 V CB 0.609 31.205 31.823 -2.045 0.000 0.988 430 V HN 0.619 nan 8.190 nan 0.000 0.473 431 H N 3.301 122.030 119.070 -0.569 0.000 3.004 431 H HA 0.271 4.827 4.556 -0.000 0.000 0.267 431 H C -0.603 174.312 175.328 -0.688 0.000 1.165 431 H CA -0.411 55.315 56.048 -0.536 0.000 1.450 431 H CB 0.610 30.057 29.762 -0.525 0.000 1.488 431 H HN 0.568 nan 8.280 nan 0.000 0.478 432 D N 1.990 122.173 120.400 -0.362 0.000 2.344 432 D HA 0.289 4.929 4.640 -0.000 0.000 0.239 432 D C 0.780 176.999 176.300 -0.134 0.000 1.064 432 D CA -0.640 53.265 54.000 -0.158 0.000 0.829 432 D CB 1.203 42.056 40.800 0.088 0.000 1.129 432 D HN 0.730 nan 8.370 nan 0.000 0.506 433 G N 1.789 110.483 108.800 -0.177 0.000 4.165 433 G HA2 0.543 4.502 3.960 -0.000 0.000 0.287 433 G HA3 0.543 4.502 3.960 -0.000 0.000 0.287 433 G C 0.563 175.394 174.900 -0.116 0.000 1.019 433 G CA 0.137 45.129 45.100 -0.179 0.000 0.806 433 G HN 0.891 nan 8.290 nan 0.000 0.447 434 G N 0.920 109.679 108.800 -0.068 0.000 2.592 434 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.684 434 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.684 434 G C 0.586 175.437 174.900 -0.082 0.000 1.291 434 G CA -0.008 45.058 45.100 -0.056 0.000 0.891 434 G HN 0.766 nan 8.290 nan 0.000 0.544 435 K N -0.538 119.821 120.400 -0.069 0.000 2.486 435 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 435 K C 1.156 177.746 176.600 -0.018 0.000 1.033 435 K CA 1.457 57.706 56.287 -0.063 0.000 1.004 435 K CB 0.296 32.763 32.500 -0.055 0.000 0.798 435 K HN 0.310 nan 8.250 nan 0.000 0.495 436 E N 1.093 121.285 120.200 -0.014 0.000 2.502 436 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 436 E C 0.204 176.835 176.600 0.052 0.000 1.062 436 E CA 0.399 56.811 56.400 0.020 0.000 0.867 436 E CB 0.585 30.291 29.700 0.011 0.000 0.888 436 E HN 0.335 nan 8.360 nan 0.000 0.510 437 T N -0.807 113.751 114.554 0.006 0.000 2.696 437 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 437 T C -1.178 173.454 174.700 -0.113 0.000 1.095 437 T CA -0.996 61.099 62.100 -0.008 0.000 1.026 437 T CB 0.642 69.408 68.868 -0.171 0.000 1.390 437 T HN 0.177 nan 8.240 nan 0.000 0.513 438 W N 1.928 122.947 121.300 -0.469 0.000 2.158 438 W HA 0.391 5.051 4.660 -0.000 0.000 0.339 438 W C -0.507 175.886 176.519 -0.210 0.000 1.294 438 W CA -0.427 56.609 57.345 -0.514 0.000 1.231 438 W CB -0.388 28.448 29.460 -1.040 0.000 1.143 438 W HN 0.640 nan 8.180 nan 0.000 0.571 439 H N 1.984 121.005 119.070 -0.081 0.000 2.860 439 H HA 0.335 4.891 4.556 -0.000 0.000 0.312 439 H C -1.121 174.218 175.328 0.017 0.000 0.995 439 H CA 0.022 55.972 56.048 -0.164 0.000 1.311 439 H CB 1.737 31.412 29.762 -0.146 0.000 1.478 439 H HN 0.522 nan 8.280 nan 0.000 0.508 440 S N 2.888 118.483 115.700 -0.176 0.000 2.903 440 S HA 0.895 5.365 4.470 -0.000 0.000 0.314 440 S C -1.560 172.941 174.600 -0.166 0.000 1.177 440 S CA -0.007 58.176 58.200 -0.028 0.000 0.859 440 S CB 1.771 65.027 63.200 0.093 0.000 1.265 440 S HN 0.790 nan 8.310 nan 0.000 0.584 441 A N 0.111 122.954 122.820 0.039 0.000 2.574 441 A HA 0.872 5.192 4.320 -0.000 0.000 0.297 441 A C -0.598 177.058 177.584 0.121 0.000 1.062 441 A CA -0.117 51.837 52.037 -0.139 0.000 0.686 441 A CB 1.034 19.941 19.000 -0.155 0.000 1.285 441 A HN 1.323 nan 8.150 nan 0.000 0.403 442 A N 0.335 123.157 122.820 0.005 0.000 2.256 442 A HA 0.910 5.229 4.320 -0.000 0.000 0.318 442 A C -0.002 177.673 177.584 0.151 0.000 1.103 442 A CA -0.397 51.736 52.037 0.161 0.000 0.860 442 A CB 0.781 19.883 19.000 0.170 0.000 1.182 442 A HN 1.032 nan 8.150 nan 0.000 0.501 443 T N 0.800 115.469 114.554 0.192 0.000 2.881 443 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 443 T C -0.401 174.390 174.700 0.152 0.000 0.990 443 T CA 0.090 62.320 62.100 0.217 0.000 0.976 443 T CB 1.371 70.379 68.868 0.234 0.000 0.970 443 T HN 1.132 nan 8.240 nan 0.000 0.438 444 A N 3.371 126.297 122.820 0.178 0.000 2.324 444 A HA 0.873 5.193 4.320 -0.000 0.000 0.330 444 A C -0.700 177.012 177.584 0.213 0.000 1.165 444 A CA -0.652 51.493 52.037 0.181 0.000 0.813 444 A CB 0.338 19.484 19.000 0.242 0.000 1.197 444 A HN 0.775 nan 8.150 nan 0.000 0.484 445 I N 1.644 122.307 120.570 0.155 0.000 2.406 445 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 445 I C -1.143 175.000 176.117 0.044 0.000 0.999 445 I CA 0.020 61.427 61.300 0.177 0.000 1.124 445 I CB 1.415 39.525 38.000 0.183 0.000 1.289 445 I HN 0.617 nan 8.210 nan 0.000 0.441 446 Y N 4.263 124.601 120.300 0.063 0.000 2.409 446 Y HA 0.680 5.230 4.550 -0.000 0.000 0.343 446 Y C -0.275 175.553 175.900 -0.120 0.000 0.973 446 Y CA -0.476 57.659 58.100 0.057 0.000 1.064 446 Y CB 2.026 40.604 38.460 0.197 0.000 1.207 446 Y HN 0.478 nan 8.280 nan 0.000 0.452 447 c N 3.083 121.501 118.600 -0.304 0.000 2.797 447 c HA 0.407 4.976 4.570 -0.000 0.000 0.306 447 c C -0.605 172.799 174.090 -1.143 0.000 1.207 447 c CA -1.201 54.640 56.329 -0.814 0.000 1.507 447 c CB 1.684 43.912 42.510 -0.470 0.000 2.028 447 c HN 0.769 nan 8.230 nan 0.000 0.475 448 L N 4.340 124.610 121.223 -1.588 0.000 2.477 448 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 448 L C -0.060 176.528 176.870 -0.470 0.000 1.157 448 L CA 1.237 55.462 54.840 -1.025 0.000 0.889 448 L CB -0.085 41.513 42.059 -0.769 0.000 1.158 448 L HN 0.778 nan 8.230 nan 0.000 0.473 449 M N 4.674 124.108 119.600 -0.278 0.000 2.274 449 M HA 0.688 5.168 4.480 -0.000 0.000 0.272 449 M C 0.079 176.339 176.300 -0.067 0.000 1.053 449 M CA -0.160 55.049 55.300 -0.152 0.000 0.978 449 M CB 1.279 33.790 32.600 -0.148 0.000 1.836 449 M HN 0.777 nan 8.290 nan 0.000 0.484 450 G N 2.731 111.508 108.800 -0.038 0.000 2.697 450 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.240 450 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.240 450 G C -0.510 174.406 174.900 0.027 0.000 1.346 450 G CA -0.088 45.008 45.100 -0.006 0.000 0.887 450 G HN 1.615 nan 8.290 nan 0.000 0.569 451 S N -0.928 114.793 115.700 0.035 0.000 2.766 451 S HA 1.021 5.490 4.470 -0.000 0.000 0.307 451 S C 1.055 175.693 174.600 0.064 0.000 1.121 451 S CA 0.620 58.855 58.200 0.058 0.000 0.980 451 S CB 1.540 64.765 63.200 0.042 0.000 1.159 451 S HN 3.011 nan 8.310 nan 0.000 0.546 452 G N 0.179 109.025 108.800 0.075 0.000 2.484 452 G HA2 0.054 4.013 3.960 -0.000 0.000 0.225 452 G HA3 0.054 4.013 3.960 -0.000 0.000 0.225 452 G C -1.331 173.630 174.900 0.101 0.000 1.250 452 G CA -0.057 45.086 45.100 0.071 0.000 0.926 452 G HN 1.200 nan 8.290 nan 0.000 0.581 453 Q N -0.264 119.591 119.800 0.091 0.000 2.387 453 Q HA 0.706 5.046 4.340 -0.000 0.000 0.273 453 Q C -0.025 176.049 176.000 0.125 0.000 1.089 453 Q CA -1.099 54.771 55.803 0.112 0.000 0.824 453 Q CB 2.330 31.120 28.738 0.086 0.000 1.367 453 Q HN 1.229 nan 8.270 nan 0.000 0.443 454 L N 1.888 123.204 121.223 0.156 0.000 2.540 454 L HA -0.122 4.218 4.340 -0.000 0.000 0.276 454 L C -0.001 176.971 176.870 0.170 0.000 1.212 454 L CA -0.063 54.889 54.840 0.186 0.000 0.893 454 L CB 0.310 42.488 42.059 0.199 0.000 1.138 454 L HN 0.591 nan 8.230 nan 0.000 0.491 455 L N 5.204 126.543 121.223 0.194 0.000 2.388 455 L HA 0.246 4.586 4.340 -0.000 0.000 0.209 455 L C -0.164 176.906 176.870 0.335 0.000 1.061 455 L CA 0.800 55.743 54.840 0.171 0.000 0.834 455 L CB -0.420 41.672 42.059 0.055 0.000 1.029 455 L HN 0.587 nan 8.230 nan 0.000 0.473 456 W N 1.003 122.383 121.300 0.132 0.000 3.032 456 W HA 0.341 5.001 4.660 -0.000 0.000 0.335 456 W C -0.412 176.233 176.519 0.211 0.000 1.154 456 W CA -1.699 55.722 57.345 0.128 0.000 1.204 456 W CB 1.172 30.681 29.460 0.081 0.000 1.416 456 W HN 0.052 nan 8.180 nan 0.000 0.521 457 D N 0.706 121.187 120.400 0.135 0.000 2.432 457 D HA 0.465 5.105 4.640 -0.000 0.000 0.258 457 D C -0.697 175.609 176.300 0.010 0.000 1.146 457 D CA -0.223 53.834 54.000 0.095 0.000 1.015 457 D CB 1.300 42.096 40.800 -0.006 0.000 1.107 457 D HN 0.096 nan 8.370 nan 0.000 0.529 458 T N -0.133 114.479 114.554 0.098 0.000 2.797 458 T HA 0.486 4.836 4.350 -0.000 0.000 0.279 458 T C 0.010 174.711 174.700 0.001 0.000 0.991 458 T CA -0.781 61.351 62.100 0.054 0.000 0.979 458 T CB 1.295 70.277 68.868 0.190 0.000 0.943 458 T HN 0.478 nan 8.240 nan 0.000 0.444 459 V N 0.824 120.711 119.914 -0.045 0.000 2.769 459 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 459 V C 1.261 177.363 176.094 0.013 0.000 1.058 459 V CA -0.426 61.861 62.300 -0.022 0.000 0.952 459 V CB 1.354 33.141 31.823 -0.060 0.000 1.019 459 V HN 0.933 nan 8.190 nan 0.000 0.445 460 T N -0.831 113.754 114.554 0.051 0.000 2.942 460 T HA 0.187 4.536 4.350 -0.000 0.000 0.265 460 T C 1.672 176.404 174.700 0.053 0.000 1.062 460 T CA 1.475 63.634 62.100 0.099 0.000 1.139 460 T CB -0.579 68.433 68.868 0.240 0.000 0.883 460 T HN 2.601 nan 8.240 nan 0.000 0.468 461 G N 0.573 109.389 108.800 0.026 0.000 2.153 461 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.252 461 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.252 461 G C 0.048 174.940 174.900 -0.013 0.000 0.994 461 G CA 0.150 45.245 45.100 -0.008 0.000 0.698 461 G HN 0.788 nan 8.290 nan 0.000 0.521 462 V N 0.992 120.918 119.914 0.020 0.000 2.394 462 V HA 0.493 4.613 4.120 -0.000 0.000 0.282 462 V C -0.123 175.974 176.094 0.005 0.000 1.031 462 V CA -0.745 61.543 62.300 -0.021 0.000 0.881 462 V CB 1.845 33.602 31.823 -0.111 0.000 0.982 462 V HN 0.327 nan 8.190 nan 0.000 0.451 463 D N 4.637 125.040 120.400 0.005 0.000 2.317 463 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 463 D C 0.778 177.116 176.300 0.062 0.000 1.112 463 D CA -0.312 53.701 54.000 0.022 0.000 0.840 463 D CB 1.585 42.395 40.800 0.017 0.000 1.078 463 D HN 0.472 nan 8.370 nan 0.000 0.486 464 M N 2.520 122.149 119.600 0.048 0.000 2.630 464 M HA -0.028 4.452 4.480 -0.000 0.000 0.254 464 M C 1.657 178.040 176.300 0.139 0.000 1.092 464 M CA 0.370 55.732 55.300 0.103 0.000 1.087 464 M CB 0.222 32.714 32.600 -0.181 0.000 1.453 464 M HN 0.447 nan 8.290 nan 0.000 0.509 465 A N 0.292 123.160 122.820 0.081 0.000 2.167 465 A HA 0.181 4.500 4.320 -0.000 0.000 0.214 465 A C 1.151 178.794 177.584 0.099 0.000 1.151 465 A CA 0.349 52.433 52.037 0.079 0.000 0.735 465 A CB -0.129 18.897 19.000 0.044 0.000 0.802 465 A HN 0.344 nan 8.150 nan 0.000 0.467 466 L N 0.000 121.283 121.223 0.101 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.883 54.840 0.072 0.000 0.813 466 L CB 0.000 42.084 42.059 0.042 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502