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 3k39_1_I 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 0.000 177.201 177.300 -0.166 0.000 1.155 78 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 78 P CB 0.000 31.656 31.700 -0.074 0.000 0.726 79 E N -0.583 119.530 120.200 -0.145 0.000 2.378 79 E HA 0.387 4.737 4.350 0.000 0.000 0.265 79 E C -0.940 175.576 176.600 -0.140 0.000 0.932 79 E CA -0.456 55.822 56.400 -0.204 0.000 0.795 79 E CB 1.170 30.835 29.700 -0.059 0.000 1.296 79 E HN 0.440 nan 8.360 nan 0.000 0.438 80 W N 1.177 122.481 121.300 0.008 0.000 2.193 80 W HA 0.086 4.746 4.660 0.000 0.000 0.338 80 W C 1.055 177.519 176.519 -0.092 0.000 1.310 80 W CA -0.284 57.009 57.345 -0.086 0.000 1.243 80 W CB 0.320 29.683 29.460 -0.161 0.000 1.165 80 W HN 0.237 nan 8.180 nan 0.000 0.566 81 T N 0.062 114.668 114.554 0.086 0.000 2.934 81 T HA 0.612 4.962 4.350 0.000 0.000 0.283 81 T C -1.107 173.420 174.700 -0.288 0.000 1.005 81 T CA -0.648 61.463 62.100 0.017 0.000 1.041 81 T CB 1.220 70.118 68.868 0.050 0.000 1.042 81 T HN 0.335 nan 8.240 nan 0.000 0.505 82 Y N -0.153 120.114 120.300 -0.055 0.000 2.588 82 Y HA 0.532 5.082 4.550 0.000 0.000 0.343 82 Y C -2.336 173.425 175.900 -0.232 0.000 1.065 82 Y CA -2.487 55.502 58.100 -0.185 0.000 1.038 82 Y CB 1.861 40.242 38.460 -0.131 0.000 1.297 82 Y HN 0.550 nan 8.280 nan 0.000 0.467 83 P HA 0.343 nan 4.420 nan 0.000 0.275 83 P C -1.032 176.229 177.300 -0.066 0.000 1.227 83 P CA -0.265 62.721 63.100 -0.189 0.000 0.781 83 P CB 1.367 32.865 31.700 -0.335 0.000 0.906 84 R N 1.042 121.533 120.500 -0.016 0.000 3.006 84 R HA 0.570 4.911 4.340 0.000 0.000 0.235 84 R C -0.311 175.995 176.300 0.010 0.000 1.362 84 R CA -1.192 54.907 56.100 -0.003 0.000 1.067 84 R CB -0.184 30.122 30.300 0.009 0.000 1.396 84 R HN 0.205 nan 8.270 nan 0.000 0.504 85 L N 1.165 122.395 121.223 0.013 0.000 2.490 85 L HA 0.107 4.447 4.340 0.000 0.000 0.274 85 L C 0.029 176.919 176.870 0.034 0.000 1.201 85 L CA 0.646 55.502 54.840 0.028 0.000 0.869 85 L CB 0.461 42.534 42.059 0.024 0.000 1.123 85 L HN 0.589 nan 8.230 nan 0.000 0.484 86 S N 1.279 117.010 115.700 0.052 0.000 2.584 86 S HA 0.145 4.615 4.470 0.000 0.000 0.270 86 S C 0.166 174.785 174.600 0.033 0.000 1.346 86 S CA -0.844 57.385 58.200 0.047 0.000 1.018 86 S CB 0.375 63.623 63.200 0.080 0.000 0.899 86 S HN 0.692 nan 8.310 nan 0.000 0.542 87 c N 3.042 121.647 118.600 0.008 0.000 2.656 87 c HA 0.314 4.884 4.570 0.000 0.000 0.391 87 c C -1.793 172.305 174.090 0.013 0.000 1.300 87 c CA -1.117 55.212 56.329 0.000 0.000 2.302 87 c CB -0.924 41.572 42.510 -0.024 0.000 2.655 87 c HN 0.610 nan 8.230 nan 0.000 0.656 88 P HA 0.439 nan 4.420 nan 0.000 0.268 88 P C -0.032 177.283 177.300 0.026 0.000 1.205 88 P CA 0.962 64.079 63.100 0.028 0.000 0.771 88 P CB 0.241 31.953 31.700 0.019 0.000 0.858 89 G N -0.002 108.835 108.800 0.061 0.000 2.358 89 G HA2 0.361 4.321 3.960 0.000 0.000 0.301 89 G HA3 0.361 4.321 3.960 0.000 0.000 0.301 89 G C -0.390 174.611 174.900 0.168 0.000 1.539 89 G CA -0.126 45.019 45.100 0.075 0.000 0.893 89 G HN 0.464 nan 8.290 nan 0.000 0.636 90 S N -1.627 114.192 115.700 0.199 0.000 2.960 90 S HA 0.617 5.087 4.470 0.000 0.000 0.256 90 S C 0.275 175.142 174.600 0.445 0.000 1.017 90 S CA 0.681 59.083 58.200 0.336 0.000 1.144 90 S CB 0.984 64.313 63.200 0.216 0.000 1.109 90 S HN 1.538 nan 8.310 nan 0.000 0.638 91 T N 0.899 115.647 114.554 0.323 0.000 2.932 91 T HA 0.638 4.988 4.350 0.000 0.000 0.318 91 T C -1.873 172.948 174.700 0.202 0.000 1.265 91 T CA -0.410 61.895 62.100 0.343 0.000 1.036 91 T CB 0.767 69.790 68.868 0.259 0.000 1.209 91 T HN 0.074 nan 8.240 nan 0.000 0.484 92 F N 2.893 122.741 119.950 -0.169 0.000 2.371 92 F HA 0.642 5.170 4.527 0.001 0.000 0.329 92 F C 0.925 176.745 175.800 0.033 0.000 1.107 92 F CA -0.381 57.516 58.000 -0.172 0.000 1.137 92 F CB 1.215 40.062 39.000 -0.256 0.000 1.214 92 F HN 0.384 nan 8.300 nan 0.000 0.536 93 Q N 0.651 120.545 119.800 0.157 0.000 2.544 93 Q HA 0.245 4.586 4.340 0.000 0.000 0.291 93 Q C -0.975 175.056 176.000 0.052 0.000 1.068 93 Q CA -1.206 54.699 55.803 0.170 0.000 0.785 93 Q CB 2.405 31.172 28.738 0.049 0.000 1.481 93 Q HN 0.522 nan 8.270 nan 0.000 0.430 94 K N 0.385 120.722 120.400 -0.105 0.000 2.412 94 K HA 0.291 4.612 4.320 0.000 0.000 0.284 94 K C 0.130 176.514 176.600 -0.360 0.000 1.046 94 K CA 0.474 56.361 56.287 -0.666 0.000 0.999 94 K CB 0.454 32.786 32.500 -0.281 0.000 0.941 94 K HN 0.685 nan 8.250 nan 0.000 0.474 95 A N 4.803 127.384 122.820 -0.398 0.000 1.938 95 A HA 0.224 4.544 4.320 0.000 0.000 0.207 95 A C -0.173 177.339 177.584 -0.120 0.000 1.292 95 A CA 0.238 52.163 52.037 -0.186 0.000 0.700 95 A CB 0.211 19.129 19.000 -0.137 0.000 0.947 95 A HN 0.610 nan 8.150 nan 0.000 0.476 96 L N -1.285 119.863 121.223 -0.124 0.000 2.591 96 L HA 0.668 5.008 4.340 0.000 0.000 0.257 96 L C -2.093 174.753 176.870 -0.041 0.000 0.935 96 L CA -0.507 54.300 54.840 -0.055 0.000 0.873 96 L CB 1.976 44.019 42.059 -0.027 0.000 1.397 96 L HN 0.236 nan 8.230 nan 0.000 0.414 97 L N 5.260 126.476 121.223 -0.012 0.000 2.341 97 L HA 0.718 5.058 4.340 0.000 0.000 0.278 97 L C -1.379 175.508 176.870 0.029 0.000 1.005 97 L CA -0.286 54.562 54.840 0.013 0.000 0.818 97 L CB 1.640 43.709 42.059 0.017 0.000 1.259 97 L HN 0.504 nan 8.230 nan 0.000 0.418 98 I N 4.301 124.895 120.570 0.039 0.000 2.347 98 I HA 0.268 4.438 4.170 0.000 0.000 0.283 98 I C 0.136 176.324 176.117 0.118 0.000 1.058 98 I CA 0.001 61.347 61.300 0.076 0.000 1.202 98 I CB 0.621 38.659 38.000 0.064 0.000 1.386 98 I HN 0.672 nan 8.210 nan 0.000 0.475 99 S N 8.247 124.004 115.700 0.095 0.000 2.328 99 S HA 0.434 4.904 4.470 0.000 0.000 0.204 99 S C -1.569 173.040 174.600 0.014 0.000 1.475 99 S CA -1.251 57.003 58.200 0.089 0.000 1.148 99 S CB 0.615 63.841 63.200 0.043 0.000 1.077 99 S HN 0.269 nan 8.310 nan 0.000 0.479 100 P HA -0.044 nan 4.420 nan 0.000 0.223 100 P C 0.817 177.961 177.300 -0.259 0.000 1.151 100 P CA 0.851 63.912 63.100 -0.066 0.000 0.787 100 P CB 0.006 31.582 31.700 -0.207 0.000 0.788 101 H N -1.125 117.891 119.070 -0.091 0.000 2.547 101 H HA 0.183 4.740 4.556 0.001 0.000 0.266 101 H C 1.696 176.847 175.328 -0.296 0.000 0.988 101 H CA 0.387 56.289 56.048 -0.243 0.000 1.147 101 H CB 0.083 29.627 29.762 -0.364 0.000 1.365 101 H HN 0.037 nan 8.280 nan 0.000 0.589 102 R N 0.482 120.768 120.500 -0.357 0.000 2.249 102 R HA -0.088 4.253 4.340 0.000 0.000 0.230 102 R C 0.396 176.293 176.300 -0.671 0.000 1.121 102 R CA 0.677 56.422 56.100 -0.592 0.000 0.997 102 R CB -0.273 29.502 30.300 -0.875 0.000 0.867 102 R HN 0.286 nan 8.270 nan 0.000 0.465 103 F N -1.991 117.914 119.950 -0.074 0.000 2.683 103 F HA 0.334 4.861 4.527 0.001 0.000 0.306 103 F C 1.630 177.368 175.800 -0.103 0.000 1.102 103 F CA -0.408 57.544 58.000 -0.079 0.000 1.244 103 F CB 0.413 39.362 39.000 -0.085 0.000 1.029 103 F HN -0.127 nan 8.300 nan 0.000 0.545 104 G N -0.200 108.582 108.800 -0.030 0.000 3.371 104 G HA2 0.138 4.098 3.960 0.000 0.000 0.248 104 G HA3 0.138 4.098 3.960 0.000 0.000 0.248 104 G C 0.132 174.983 174.900 -0.081 0.000 1.161 104 G CA -0.238 44.809 45.100 -0.088 0.000 0.796 104 G HN 0.170 nan 8.290 nan 0.000 0.539 105 E N -0.252 119.933 120.200 -0.026 0.000 2.418 105 E HA 0.210 4.560 4.350 0.000 0.000 0.261 105 E C 1.412 178.017 176.600 0.009 0.000 1.070 105 E CA 0.126 56.526 56.400 0.000 0.000 0.931 105 E CB 0.596 30.305 29.700 0.016 0.000 0.954 105 E HN -0.036 nan 8.360 nan 0.000 0.439 106 T N 2.160 116.729 114.554 0.024 0.000 2.699 106 T HA -0.171 4.180 4.350 0.000 0.000 0.268 106 T C 1.267 175.978 174.700 0.018 0.000 1.036 106 T CA 1.190 63.305 62.100 0.025 0.000 1.147 106 T CB -0.011 68.878 68.868 0.035 0.000 0.862 106 T HN 0.285 nan 8.240 nan 0.000 0.446 107 K N 0.933 121.345 120.400 0.020 0.000 2.439 107 K HA 0.131 4.452 4.320 0.000 0.000 0.197 107 K C 1.336 177.948 176.600 0.019 0.000 1.041 107 K CA 0.102 56.400 56.287 0.018 0.000 0.970 107 K CB -0.375 32.137 32.500 0.020 0.000 0.773 107 K HN 0.404 nan 8.250 nan 0.000 0.479 108 G N 0.866 109.680 108.800 0.023 0.000 2.532 108 G HA2 0.121 4.081 3.960 0.000 0.000 0.291 108 G HA3 0.121 4.081 3.960 0.000 0.000 0.291 108 G C 0.085 174.994 174.900 0.015 0.000 1.349 108 G CA -0.481 44.637 45.100 0.030 0.000 1.038 108 G HN 0.102 nan 8.290 nan 0.000 0.518 109 N N -0.288 118.418 118.700 0.011 0.000 2.517 109 N HA 0.238 4.978 4.740 0.000 0.000 0.285 109 N C -0.499 175.000 175.510 -0.019 0.000 1.528 109 N CA -0.143 52.903 53.050 -0.007 0.000 0.892 109 N CB 1.215 39.693 38.487 -0.015 0.000 1.356 109 N HN 0.240 nan 8.380 nan 0.000 0.495 110 S N -0.046 115.649 115.700 -0.009 0.000 2.726 110 S HA 0.784 5.254 4.470 0.000 0.000 0.308 110 S C -0.034 174.552 174.600 -0.024 0.000 1.115 110 S CA -0.670 57.514 58.200 -0.026 0.000 0.965 110 S CB 2.285 65.473 63.200 -0.020 0.000 1.145 110 S HN 0.228 nan 8.310 nan 0.000 0.532 111 A N 2.438 125.235 122.820 -0.037 0.000 3.317 111 A HA 0.497 4.817 4.320 0.000 0.000 0.307 111 A C -2.897 174.654 177.584 -0.055 0.000 1.003 111 A CA -1.358 50.660 52.037 -0.032 0.000 0.882 111 A CB 0.018 19.009 19.000 -0.016 0.000 1.136 111 A HN 0.457 nan 8.150 nan 0.000 0.488 112 P HA 0.175 nan 4.420 nan 0.000 0.268 112 P C -0.120 177.103 177.300 -0.129 0.000 1.204 112 P CA 0.270 63.259 63.100 -0.184 0.000 0.768 112 P CB 0.944 32.396 31.700 -0.414 0.000 0.842 113 L N 3.768 124.935 121.223 -0.094 0.000 2.397 113 L HA 0.235 4.576 4.340 0.000 0.000 0.271 113 L C 1.104 178.033 176.870 0.099 0.000 1.148 113 L CA -0.583 54.255 54.840 -0.004 0.000 0.825 113 L CB 0.143 42.162 42.059 -0.066 0.000 1.117 113 L HN 0.276 nan 8.230 nan 0.000 0.456 114 I N 4.518 125.204 120.570 0.193 0.000 2.452 114 I HA 0.182 4.352 4.170 0.000 0.000 0.287 114 I C -0.030 176.239 176.117 0.254 0.000 1.079 114 I CA 0.103 61.571 61.300 0.279 0.000 1.387 114 I CB 0.550 38.724 38.000 0.290 0.000 1.404 114 I HN 0.456 nan 8.210 nan 0.000 0.522 115 I N 4.648 125.369 120.570 0.251 0.000 3.279 115 I HA 0.711 4.881 4.170 0.000 0.000 0.315 115 I C -0.736 175.487 176.117 0.177 0.000 1.225 115 I CA -0.781 60.628 61.300 0.183 0.000 0.947 115 I CB 2.115 40.159 38.000 0.072 0.000 1.293 115 I HN 0.420 nan 8.210 nan 0.000 0.468 116 R N 0.188 120.772 120.500 0.140 0.000 2.781 116 R HA 0.443 4.784 4.340 0.000 0.000 0.268 116 R C -1.207 175.164 176.300 0.117 0.000 1.047 116 R CA -0.954 55.205 56.100 0.098 0.000 0.925 116 R CB 1.591 31.961 30.300 0.117 0.000 1.246 116 R HN 0.806 nan 8.270 nan 0.000 0.456 117 E N 0.051 120.326 120.200 0.125 0.000 2.252 117 E HA -0.147 4.203 4.350 0.000 0.000 0.218 117 E C -2.515 174.255 176.600 0.283 0.000 1.253 117 E CA 0.501 57.049 56.400 0.248 0.000 0.705 117 E CB -1.199 28.662 29.700 0.269 0.000 1.172 117 E HN 0.255 nan 8.360 nan 0.000 0.369 118 P HA 0.445 nan 4.420 nan 0.000 0.276 118 P C -0.304 177.073 177.300 0.128 0.000 1.244 118 P CA -0.321 62.896 63.100 0.195 0.000 0.801 118 P CB 0.609 32.480 31.700 0.286 0.000 1.006 119 F N -1.056 118.744 119.950 -0.251 0.000 2.773 119 F HA 0.706 5.233 4.527 0.000 0.000 0.314 119 F C -1.823 173.782 175.800 -0.325 0.000 1.160 119 F CA -1.293 56.139 58.000 -0.946 0.000 0.920 119 F CB 0.704 39.258 39.000 -0.744 0.000 1.323 119 F HN 0.059 nan 8.300 nan 0.000 0.457 120 I N 1.727 122.170 120.570 -0.211 0.000 2.689 120 I HA 0.838 5.008 4.170 0.000 0.000 0.299 120 I C -0.785 175.424 176.117 0.154 0.000 1.059 120 I CA -1.095 60.113 61.300 -0.153 0.000 1.055 120 I CB 2.122 39.658 38.000 -0.774 0.000 1.243 120 I HN 1.001 nan 8.210 nan 0.000 0.425 121 A N 4.248 127.249 122.820 0.302 0.000 2.488 121 A HA 0.773 5.093 4.320 0.000 0.000 0.298 121 A C -1.441 176.472 177.584 0.549 0.000 1.044 121 A CA -0.430 51.910 52.037 0.504 0.000 0.693 121 A CB 1.342 20.756 19.000 0.690 0.000 1.272 121 A HN 0.729 nan 8.150 nan 0.000 0.402 122 c N 1.284 120.145 118.600 0.435 0.000 2.507 122 c HA 0.901 5.472 4.570 0.000 0.000 0.319 122 c C 1.155 175.299 174.090 0.090 0.000 1.208 122 c CA -0.060 56.464 56.329 0.325 0.000 1.619 122 c CB 1.190 43.856 42.510 0.261 0.000 2.230 122 c HN 1.195 nan 8.230 nan 0.000 0.492 123 G N 1.707 110.439 108.800 -0.113 0.000 2.671 123 G HA2 0.567 4.527 3.960 0.000 0.000 0.275 123 G HA3 0.567 4.527 3.960 0.000 0.000 0.275 123 G C -1.939 172.811 174.900 -0.251 0.000 1.368 123 G CA -0.599 44.179 45.100 -0.538 0.000 1.044 123 G HN 0.441 nan 8.290 nan 0.000 0.543 124 P HA 0.061 nan 4.420 nan 0.000 0.223 124 P C 1.046 178.310 177.300 -0.061 0.000 1.151 124 P CA 1.276 64.315 63.100 -0.102 0.000 0.787 124 P CB 0.189 31.848 31.700 -0.067 0.000 0.788 125 K N -2.381 117.975 120.400 -0.073 0.000 2.474 125 K HA 0.280 4.600 4.320 0.000 0.000 0.204 125 K C 0.679 177.292 176.600 0.021 0.000 1.220 125 K CA -0.098 56.181 56.287 -0.013 0.000 0.966 125 K CB 0.771 33.269 32.500 -0.002 0.000 1.049 125 K HN -0.086 nan 8.250 nan 0.000 0.554 126 E N 0.642 120.870 120.200 0.046 0.000 2.293 126 E HA 0.349 4.700 4.350 0.000 0.000 0.270 126 E C -1.476 175.229 176.600 0.175 0.000 0.879 126 E CA -0.987 55.479 56.400 0.111 0.000 0.756 126 E CB 2.262 32.063 29.700 0.168 0.000 1.208 126 E HN 0.183 nan 8.360 nan 0.000 0.428 127 c N 3.426 122.101 118.600 0.126 0.000 2.303 127 c HA 0.450 5.020 4.570 0.000 0.000 0.326 127 c C -0.122 173.972 174.090 0.007 0.000 1.285 127 c CA -0.732 55.676 56.329 0.131 0.000 1.675 127 c CB 0.178 42.742 42.510 0.090 0.000 2.289 127 c HN 0.544 nan 8.230 nan 0.000 0.512 128 K N 1.711 122.074 120.400 -0.062 0.000 2.164 128 K HA 0.329 4.649 4.320 0.000 0.000 0.258 128 K C -0.389 175.923 176.600 -0.481 0.000 0.951 128 K CA -0.342 55.687 56.287 -0.431 0.000 0.844 128 K CB 1.215 33.157 32.500 -0.929 0.000 1.099 128 K HN 0.810 nan 8.250 nan 0.000 0.435 129 H N 3.970 122.659 119.070 -0.635 0.000 2.623 129 H HA 0.227 4.783 4.556 0.000 0.000 0.299 129 H C -1.084 173.837 175.328 -0.678 0.000 1.052 129 H CA -0.747 55.000 56.048 -0.502 0.000 1.231 129 H CB 0.282 29.870 29.762 -0.290 0.000 1.389 129 H HN 0.353 nan 8.280 nan 0.000 0.469 130 F N 3.011 122.595 119.950 -0.609 0.000 2.399 130 F HA 0.607 5.134 4.527 0.000 0.000 0.328 130 F C 0.396 175.797 175.800 -0.666 0.000 1.084 130 F CA -0.215 57.313 58.000 -0.786 0.000 1.053 130 F CB 1.733 39.923 39.000 -1.350 0.000 1.209 130 F HN 0.598 nan 8.300 nan 0.000 0.502 131 A N 1.580 124.260 122.820 -0.234 0.000 2.610 131 A HA 0.740 5.060 4.320 0.000 0.000 0.291 131 A C -1.868 175.703 177.584 -0.022 0.000 1.086 131 A CA -0.807 51.162 52.037 -0.113 0.000 0.677 131 A CB 1.201 20.094 19.000 -0.179 0.000 1.278 131 A HN 0.684 nan 8.150 nan 0.000 0.414 132 L N 1.812 123.062 121.223 0.045 0.000 2.264 132 L HA 0.420 4.760 4.340 0.000 0.000 0.287 132 L C 0.640 177.515 176.870 0.008 0.000 1.039 132 L CA -0.333 54.533 54.840 0.044 0.000 0.829 132 L CB 1.259 43.376 42.059 0.096 0.000 1.211 132 L HN 0.816 nan 8.230 nan 0.000 0.427 133 T N 0.686 115.224 114.554 -0.027 0.000 2.882 133 T HA 0.137 4.487 4.350 0.000 0.000 0.287 133 T C 0.895 175.626 174.700 0.051 0.000 1.014 133 T CA -0.202 61.904 62.100 0.010 0.000 1.049 133 T CB 0.465 69.275 68.868 -0.097 0.000 1.001 133 T HN 0.506 nan 8.240 nan 0.000 0.525 134 H N 3.022 122.207 119.070 0.192 0.000 2.519 134 H HA 0.074 4.630 4.556 0.000 0.000 0.289 134 H C -0.225 175.295 175.328 0.321 0.000 1.040 134 H CA -0.004 56.193 56.048 0.249 0.000 1.165 134 H CB -0.150 29.748 29.762 0.226 0.000 1.462 134 H HN 0.814 nan 8.280 nan 0.000 0.555 135 Y N 0.024 120.465 120.300 0.235 0.000 3.589 135 Y HA -0.268 4.282 4.550 0.000 0.000 0.218 135 Y C -0.148 175.850 175.900 0.164 0.000 1.234 135 Y CA 0.315 58.540 58.100 0.207 0.000 1.576 135 Y CB -1.420 37.120 38.460 0.133 0.000 1.487 135 Y HN 0.423 nan 8.280 nan 0.000 0.616 136 A N -0.409 122.616 122.820 0.341 0.000 2.566 136 A HA 1.023 5.343 4.320 0.000 0.000 0.292 136 A C -0.908 176.837 177.584 0.268 0.000 1.112 136 A CA -0.205 52.032 52.037 0.334 0.000 0.707 136 A CB 1.398 20.636 19.000 0.397 0.000 1.302 136 A HN 1.231 nan 8.150 nan 0.000 0.409 137 A N 0.011 122.983 122.820 0.254 0.000 2.515 137 A HA 0.785 5.105 4.320 0.000 0.000 0.296 137 A C -0.950 176.740 177.584 0.177 0.000 1.094 137 A CA -0.484 51.652 52.037 0.166 0.000 0.718 137 A CB 1.612 20.676 19.000 0.108 0.000 1.307 137 A HN 0.861 nan 8.150 nan 0.000 0.408 138 Q N 1.420 121.254 119.800 0.057 0.000 2.322 138 Q HA 0.503 4.843 4.340 0.000 0.000 0.265 138 Q C -2.666 173.298 176.000 -0.060 0.000 0.985 138 Q CA -2.095 53.681 55.803 -0.045 0.000 0.849 138 Q CB 2.151 30.608 28.738 -0.468 0.000 1.274 138 Q HN 0.521 nan 8.270 nan 0.000 0.449 139 P HA 0.449 nan 4.420 nan 0.000 0.276 139 P C -0.538 176.789 177.300 0.046 0.000 1.244 139 P CA 0.067 63.208 63.100 0.069 0.000 0.801 139 P CB 1.347 33.067 31.700 0.034 0.000 1.006 140 G N -0.768 108.004 108.800 -0.047 0.000 2.430 140 G HA2 0.477 4.438 3.960 0.000 0.000 0.300 140 G HA3 0.477 4.438 3.960 0.000 0.000 0.300 140 G C -0.560 173.984 174.900 -0.594 0.000 1.330 140 G CA -0.173 44.807 45.100 -0.199 0.000 0.813 140 G HN 0.510 nan 8.290 nan 0.000 0.487 141 G N -1.344 107.110 108.800 -0.577 0.000 3.863 141 G HA2 0.406 4.366 3.960 0.000 0.000 0.290 141 G HA3 0.406 4.366 3.960 0.000 0.000 0.290 141 G C -0.302 174.153 174.900 -0.742 0.000 1.018 141 G CA 0.075 44.755 45.100 -0.701 0.000 0.824 141 G HN 0.343 nan 8.290 nan 0.000 0.507 142 Y N 0.205 120.407 120.300 -0.164 0.000 2.751 142 Y HA 0.332 4.882 4.550 0.000 0.000 0.289 142 Y C 1.213 177.218 175.900 0.174 0.000 1.110 142 Y CA -1.502 56.610 58.100 0.020 0.000 1.251 142 Y CB -0.033 38.477 38.460 0.083 0.000 1.178 142 Y HN 0.164 nan 8.280 nan 0.000 0.540 143 Y N -0.630 119.765 120.300 0.158 0.000 2.242 143 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 143 Y C 1.246 177.205 175.900 0.099 0.000 1.137 143 Y CA -0.045 58.146 58.100 0.151 0.000 1.181 143 Y CB -0.704 37.853 38.460 0.161 0.000 0.989 143 Y HN 0.163 nan 8.280 nan 0.000 0.527 144 N N 0.565 119.408 118.700 0.240 0.000 2.414 144 N HA 0.191 4.931 4.740 0.000 0.000 0.268 144 N C 1.000 176.576 175.510 0.111 0.000 1.286 144 N CA 1.450 54.585 53.050 0.141 0.000 0.896 144 N CB 0.093 38.643 38.487 0.105 0.000 1.093 144 N HN 0.543 nan 8.380 nan 0.000 0.480 145 G N 1.681 110.508 108.800 0.046 0.000 2.179 145 G HA2 -0.283 3.678 3.960 0.000 0.000 0.220 145 G HA3 -0.283 3.678 3.960 0.000 0.000 0.220 145 G C 0.862 175.675 174.900 -0.145 0.000 0.990 145 G CA 0.506 45.610 45.100 0.006 0.000 0.646 145 G HN 0.719 nan 8.290 nan 0.000 0.517 146 T N -1.829 112.601 114.554 -0.208 0.000 3.088 146 T HA 0.210 4.560 4.350 0.000 0.000 0.259 146 T C 1.925 176.381 174.700 -0.406 0.000 1.122 146 T CA 1.100 62.870 62.100 -0.551 0.000 1.095 146 T CB -0.059 68.707 68.868 -0.170 0.000 0.930 146 T HN 0.398 nan 8.240 nan 0.000 0.508 147 R N 0.984 121.316 120.500 -0.281 0.000 2.240 147 R HA 0.223 4.563 4.340 0.000 0.000 0.203 147 R C 1.523 177.719 176.300 -0.174 0.000 1.011 147 R CA 0.209 56.068 56.100 -0.402 0.000 1.007 147 R CB -0.204 29.840 30.300 -0.426 0.000 0.911 147 R HN 0.503 nan 8.270 nan 0.000 0.468 148 G N 0.339 109.096 108.800 -0.072 0.000 2.636 148 G HA2 -0.067 3.893 3.960 0.000 0.000 0.246 148 G HA3 -0.067 3.893 3.960 0.000 0.000 0.246 148 G C -0.092 174.903 174.900 0.158 0.000 1.216 148 G CA -0.361 44.761 45.100 0.038 0.000 0.854 148 G HN 0.018 nan 8.290 nan 0.000 0.572 149 D N -0.384 120.062 120.400 0.077 0.000 2.394 149 D HA 0.087 4.727 4.640 0.000 0.000 0.226 149 D C 0.969 177.269 176.300 -0.000 0.000 0.990 149 D CA 0.730 54.766 54.000 0.059 0.000 0.902 149 D CB 0.475 41.264 40.800 -0.019 0.000 1.038 149 D HN 0.332 nan 8.370 nan 0.000 0.499 150 R N 0.477 120.899 120.500 -0.130 0.000 2.628 150 R HA 0.501 4.841 4.340 0.000 0.000 0.288 150 R C -0.829 175.426 176.300 -0.075 0.000 0.980 150 R CA -0.715 55.190 56.100 -0.325 0.000 0.891 150 R CB 1.886 31.508 30.300 -1.130 0.000 1.188 150 R HN 0.042 nan 8.270 nan 0.000 0.450 151 N N -0.583 118.191 118.700 0.122 0.000 3.308 151 N HA 0.152 4.892 4.740 0.000 0.000 0.276 151 N C -0.659 175.009 175.510 0.263 0.000 1.533 151 N CA -1.059 52.092 53.050 0.169 0.000 0.878 151 N CB 0.803 39.393 38.487 0.171 0.000 1.566 151 N HN 0.282 nan 8.380 nan 0.000 0.546 152 K N -0.470 120.042 120.400 0.187 0.000 2.486 152 K HA 0.299 4.620 4.320 0.000 0.000 0.194 152 K C 0.680 177.377 176.600 0.163 0.000 1.033 152 K CA 0.605 56.988 56.287 0.160 0.000 1.004 152 K CB -0.263 32.296 32.500 0.099 0.000 0.798 152 K HN 0.411 nan 8.250 nan 0.000 0.495 153 L N -0.409 120.932 121.223 0.198 0.000 2.470 153 L HA 0.131 4.472 4.340 0.000 0.000 0.219 153 L C 0.836 178.001 176.870 0.493 0.000 1.071 153 L CA -0.317 54.671 54.840 0.247 0.000 0.850 153 L CB 0.140 42.285 42.059 0.143 0.000 1.040 153 L HN -0.017 nan 8.230 nan 0.000 0.475 154 R N 0.305 121.007 120.500 0.337 0.000 2.523 154 R HA -0.017 4.323 4.340 0.000 0.000 0.281 154 R C -1.027 175.448 176.300 0.292 0.000 0.969 154 R CA 0.768 57.021 56.100 0.255 0.000 1.093 154 R CB 0.025 30.412 30.300 0.145 0.000 0.917 154 R HN 0.088 nan 8.270 nan 0.000 0.408 155 H N 1.664 120.805 119.070 0.118 0.000 2.930 155 H HA 0.301 4.858 4.556 0.000 0.000 0.371 155 H C -1.341 173.985 175.328 -0.004 0.000 1.169 155 H CA -0.789 55.319 56.048 0.101 0.000 1.157 155 H CB 1.308 31.194 29.762 0.207 0.000 1.789 155 H HN 0.368 nan 8.280 nan 0.000 0.547 156 L N 3.913 125.198 121.223 0.103 0.000 2.313 156 L HA 0.415 4.755 4.340 0.000 0.000 0.282 156 L C -0.798 176.116 176.870 0.073 0.000 1.092 156 L CA -0.163 54.734 54.840 0.095 0.000 0.831 156 L CB -0.501 41.634 42.059 0.127 0.000 1.159 156 L HN 0.594 nan 8.230 nan 0.000 0.442 157 I N 2.170 122.714 120.570 -0.043 0.000 3.002 157 I HA 0.967 5.137 4.170 0.000 0.000 0.310 157 I C -0.423 175.620 176.117 -0.123 0.000 1.087 157 I CA -0.370 60.797 61.300 -0.221 0.000 1.017 157 I CB 2.225 39.836 38.000 -0.650 0.000 1.226 157 I HN 0.615 nan 8.210 nan 0.000 0.443 158 S N 1.982 117.531 115.700 -0.251 0.000 2.596 158 S HA 0.938 5.408 4.470 0.000 0.000 0.270 158 S C -0.781 173.581 174.600 -0.396 0.000 1.155 158 S CA -0.190 57.740 58.200 -0.449 0.000 0.827 158 S CB 1.419 64.207 63.200 -0.687 0.000 1.130 158 S HN 1.814 nan 8.310 nan 0.000 0.467 159 V N -1.390 118.275 119.914 -0.414 0.000 3.130 159 V HA 0.690 4.810 4.120 0.000 0.000 0.310 159 V C -0.349 175.583 176.094 -0.271 0.000 1.158 159 V CA -1.363 60.769 62.300 -0.279 0.000 1.029 159 V CB 1.467 33.177 31.823 -0.189 0.000 1.057 159 V HN 1.213 nan 8.190 nan 0.000 0.436 160 K N 1.516 121.805 120.400 -0.185 0.000 2.447 160 K HA 0.242 4.562 4.320 0.000 0.000 0.281 160 K C -0.339 176.207 176.600 -0.091 0.000 1.031 160 K CA -0.458 55.750 56.287 -0.132 0.000 1.019 160 K CB 0.560 33.009 32.500 -0.084 0.000 0.918 160 K HN 0.736 nan 8.250 nan 0.000 0.476 161 L N 5.015 126.189 121.223 -0.081 0.000 2.559 161 L HA 0.112 4.452 4.340 0.000 0.000 0.274 161 L C 1.050 177.896 176.870 -0.040 0.000 1.205 161 L CA 2.122 56.924 54.840 -0.063 0.000 0.907 161 L CB 0.346 42.359 42.059 -0.076 0.000 1.153 161 L HN 0.989 nan 8.230 nan 0.000 0.490 162 G N 2.892 111.673 108.800 -0.031 0.000 2.278 162 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 162 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 162 G C 0.197 175.091 174.900 -0.011 0.000 1.000 162 G CA -0.216 44.874 45.100 -0.016 0.000 0.635 162 G HN 0.537 nan 8.290 nan 0.000 0.495 163 K N 1.245 121.633 120.400 -0.020 0.000 2.143 163 K HA 0.551 4.871 4.320 0.000 0.000 0.272 163 K C 0.555 177.149 176.600 -0.010 0.000 1.001 163 K CA -0.769 55.499 56.287 -0.031 0.000 0.915 163 K CB 1.519 33.984 32.500 -0.059 0.000 1.047 163 K HN 0.192 nan 8.250 nan 0.000 0.458 164 I N 4.588 125.145 120.570 -0.022 0.000 2.533 164 I HA 0.055 4.226 4.170 0.000 0.000 0.284 164 I C -1.846 174.238 176.117 -0.055 0.000 1.109 164 I CA -2.457 58.840 61.300 -0.005 0.000 1.412 164 I CB 0.134 38.123 38.000 -0.018 0.000 1.396 164 I HN 0.163 nan 8.210 nan 0.000 0.543 165 P HA 0.120 nan 4.420 nan 0.000 0.260 165 P C -0.043 177.183 177.300 -0.123 0.000 1.651 165 P CA -0.121 62.901 63.100 -0.130 0.000 1.139 165 P CB -0.173 31.412 31.700 -0.191 0.000 1.756 166 T N -1.475 113.017 114.554 -0.103 0.000 2.893 166 T HA 0.264 4.615 4.350 0.000 0.000 0.279 166 T C 1.456 176.123 174.700 -0.055 0.000 0.991 166 T CA -0.663 61.387 62.100 -0.083 0.000 0.950 166 T CB 0.238 69.056 68.868 -0.082 0.000 1.223 166 T HN -0.074 nan 8.240 nan 0.000 0.585 167 V N 1.111 121.012 119.914 -0.022 0.000 2.287 167 V HA -0.144 3.977 4.120 0.000 0.000 0.248 167 V C 2.738 178.840 176.094 0.014 0.000 1.053 167 V CA 2.127 64.441 62.300 0.023 0.000 1.027 167 V CB -0.986 30.848 31.823 0.017 0.000 0.646 167 V HN 0.900 nan 8.190 nan 0.000 0.447 168 E N -0.267 119.919 120.200 -0.024 0.000 2.170 168 E HA -0.118 4.233 4.350 0.000 0.000 0.191 168 E C 2.008 178.581 176.600 -0.046 0.000 0.981 168 E CA 0.770 57.149 56.400 -0.035 0.000 0.830 168 E CB -0.173 29.500 29.700 -0.046 0.000 0.775 168 E HN 0.497 nan 8.360 nan 0.000 0.470 169 N N 0.597 119.260 118.700 -0.063 0.000 2.270 169 N HA -0.022 4.718 4.740 0.000 0.000 0.181 169 N C 0.342 175.792 175.510 -0.099 0.000 1.016 169 N CA 0.447 53.448 53.050 -0.082 0.000 0.870 169 N CB 0.127 38.558 38.487 -0.093 0.000 0.979 169 N HN -0.082 nan 8.380 nan 0.000 0.431 170 S N 0.133 115.774 115.700 -0.098 0.000 2.614 170 S HA 0.354 4.825 4.470 0.000 0.000 0.265 170 S C 0.196 174.728 174.600 -0.113 0.000 1.303 170 S CA -0.518 57.585 58.200 -0.161 0.000 1.000 170 S CB 1.547 64.599 63.200 -0.248 0.000 0.935 170 S HN 0.166 nan 8.310 nan 0.000 0.551 171 I N 1.077 121.511 120.570 -0.226 0.000 2.509 171 I HA 0.478 4.649 4.170 0.000 0.000 0.293 171 I C -1.594 174.318 176.117 -0.341 0.000 1.020 171 I CA -0.994 60.175 61.300 -0.218 0.000 1.088 171 I CB 0.911 38.699 38.000 -0.353 0.000 1.267 171 I HN 0.502 nan 8.210 nan 0.000 0.430 172 F N 6.569 126.293 119.950 -0.377 0.000 2.404 172 F HA 0.341 4.869 4.527 0.000 0.000 0.358 172 F C 1.267 176.904 175.800 -0.272 0.000 1.120 172 F CA -0.382 57.460 58.000 -0.264 0.000 1.144 172 F CB 0.692 39.578 39.000 -0.189 0.000 1.133 172 F HN 0.555 nan 8.300 nan 0.000 0.495 173 H N 3.731 122.822 119.070 0.035 0.000 2.344 173 H HA 0.206 4.762 4.556 0.000 0.000 0.307 173 H C 0.447 175.825 175.328 0.083 0.000 1.057 173 H CA 1.242 57.229 56.048 -0.102 0.000 1.373 173 H CB 0.505 30.074 29.762 -0.323 0.000 1.421 173 H HN 0.566 nan 8.280 nan 0.000 0.532 174 M N -1.502 118.267 119.600 0.283 0.000 2.895 174 M HA 0.603 5.083 4.480 0.000 0.000 0.271 174 M C -1.551 174.693 176.300 -0.094 0.000 1.174 174 M CA -1.023 54.413 55.300 0.226 0.000 0.816 174 M CB 2.283 35.046 32.600 0.271 0.000 1.647 174 M HN -0.078 nan 8.290 nan 0.000 0.506 175 A N 1.394 123.969 122.820 -0.408 0.000 2.477 175 A HA 0.791 5.112 4.320 0.000 0.000 0.246 175 A C 0.022 177.372 177.584 -0.390 0.000 1.078 175 A CA 0.404 51.954 52.037 -0.812 0.000 0.770 175 A CB -0.339 18.361 19.000 -0.500 0.000 1.011 175 A HN 1.945 nan 8.150 nan 0.000 0.494 176 A N 2.115 124.739 122.820 -0.328 0.000 2.580 176 A HA 0.520 4.841 4.320 0.000 0.000 0.301 176 A C -0.354 177.156 177.584 -0.124 0.000 1.054 176 A CA -0.165 51.697 52.037 -0.292 0.000 0.751 176 A CB 0.140 19.042 19.000 -0.163 0.000 1.275 176 A HN 1.612 nan 8.150 nan 0.000 0.403 177 W N 1.319 122.615 121.300 -0.006 0.000 2.846 177 W HA 0.579 5.239 4.660 0.001 0.000 0.391 177 W C -0.019 176.519 176.519 0.032 0.000 1.011 177 W CA 0.237 57.585 57.345 0.004 0.000 1.832 177 W CB 0.270 29.734 29.460 0.006 0.000 1.151 177 W HN 0.944 nan 8.180 nan 0.000 0.582 178 S N 0.501 116.310 115.700 0.181 0.000 2.543 178 S HA 0.719 5.189 4.470 0.000 0.000 0.273 178 S C -0.627 173.992 174.600 0.031 0.000 1.152 178 S CA -0.009 58.297 58.200 0.176 0.000 0.910 178 S CB 1.402 64.751 63.200 0.250 0.000 1.105 178 S HN 0.321 nan 8.310 nan 0.000 0.465 179 G N 1.146 109.982 108.800 0.060 0.000 2.708 179 G HA2 0.796 4.756 3.960 0.000 0.000 0.289 179 G HA3 0.796 4.756 3.960 0.000 0.000 0.289 179 G C -1.226 173.630 174.900 -0.073 0.000 1.416 179 G CA -0.376 44.748 45.100 0.040 0.000 0.829 179 G HN 1.024 nan 8.290 nan 0.000 0.480 180 S N -1.937 113.714 115.700 -0.082 0.000 2.615 180 S HA 0.885 5.355 4.470 0.000 0.000 0.268 180 S C -1.206 173.329 174.600 -0.108 0.000 1.146 180 S CA 0.407 58.435 58.200 -0.287 0.000 0.818 180 S CB 1.378 64.415 63.200 -0.272 0.000 1.111 180 S HN 2.339 nan 8.310 nan 0.000 0.465 181 A N 0.571 123.310 122.820 -0.135 0.000 2.608 181 A HA 0.855 5.175 4.320 0.000 0.000 0.292 181 A C -1.000 176.604 177.584 0.034 0.000 1.066 181 A CA -0.179 51.747 52.037 -0.186 0.000 0.676 181 A CB 0.557 19.115 19.000 -0.736 0.000 1.277 181 A HN 2.195 nan 8.150 nan 0.000 0.413 182 c N -0.650 118.019 118.600 0.115 0.000 3.283 182 c HA 0.781 5.352 4.570 0.000 0.000 0.359 182 c C -0.804 173.297 174.090 0.019 0.000 1.160 182 c CA -0.765 55.660 56.329 0.161 0.000 1.232 182 c CB 0.338 42.897 42.510 0.082 0.000 1.571 182 c HN 1.272 nan 8.230 nan 0.000 0.522 183 H N 0.972 119.835 119.070 -0.345 0.000 2.467 183 H HA 0.524 5.080 4.556 0.000 0.000 0.326 183 H C 0.658 175.833 175.328 -0.255 0.000 1.094 183 H CA 0.430 56.103 56.048 -0.625 0.000 1.253 183 H CB 1.393 30.476 29.762 -1.131 0.000 1.439 183 H HN 0.839 nan 8.280 nan 0.000 0.479 184 D N 2.265 122.478 120.400 -0.310 0.000 2.340 184 D HA 0.148 4.789 4.640 0.000 0.000 0.217 184 D C 1.505 177.880 176.300 0.125 0.000 1.081 184 D CA 0.549 54.529 54.000 -0.033 0.000 0.842 184 D CB 0.390 41.220 40.800 0.051 0.000 0.934 184 D HN 0.820 nan 8.370 nan 0.000 0.511 185 G N 0.570 109.424 108.800 0.091 0.000 2.284 185 G HA2 -0.315 3.646 3.960 0.000 0.000 0.216 185 G HA3 -0.315 3.646 3.960 0.000 0.000 0.216 185 G C 1.182 176.110 174.900 0.046 0.000 1.009 185 G CA 0.241 45.442 45.100 0.168 0.000 0.625 185 G HN 0.406 nan 8.290 nan 0.000 0.501 186 K N -0.158 120.159 120.400 -0.137 0.000 2.365 186 K HA 0.435 4.756 4.320 0.000 0.000 0.195 186 K C 0.461 176.873 176.600 -0.312 0.000 1.079 186 K CA 0.838 57.017 56.287 -0.181 0.000 0.979 186 K CB 0.909 33.281 32.500 -0.213 0.000 0.929 186 K HN 0.287 nan 8.250 nan 0.000 0.523 187 E N -0.646 119.124 120.200 -0.716 0.000 2.388 187 E HA 0.153 4.503 4.350 0.000 0.000 0.281 187 E C -2.025 174.020 176.600 -0.925 0.000 1.046 187 E CA -0.614 55.347 56.400 -0.731 0.000 0.825 187 E CB 0.479 29.728 29.700 -0.752 0.000 1.243 187 E HN 0.014 nan 8.360 nan 0.000 0.438 188 W N 2.118 123.125 121.300 -0.489 0.000 2.304 188 W HA 0.400 5.061 4.660 0.000 0.000 0.313 188 W C 0.123 176.303 176.519 -0.564 0.000 1.323 188 W CA -0.065 57.017 57.345 -0.439 0.000 1.223 188 W CB 1.378 30.593 29.460 -0.408 0.000 1.237 188 W HN 0.193 nan 8.180 nan 0.000 0.535 189 T N 3.952 118.409 114.554 -0.162 0.000 2.795 189 T HA 0.360 4.711 4.350 0.000 0.000 0.282 189 T C -1.129 173.387 174.700 -0.307 0.000 0.980 189 T CA -0.405 61.648 62.100 -0.077 0.000 1.012 189 T CB 0.364 69.274 68.868 0.070 0.000 0.936 189 T HN 0.059 nan 8.240 nan 0.000 0.457 190 Y N 2.043 122.385 120.300 0.069 0.000 2.364 190 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 190 Y C -0.047 175.839 175.900 -0.024 0.000 0.975 190 Y CA -1.230 56.844 58.100 -0.044 0.000 1.089 190 Y CB 1.123 39.525 38.460 -0.096 0.000 1.192 190 Y HN 0.470 nan 8.280 nan 0.000 0.454 191 I N 2.280 122.899 120.570 0.081 0.000 2.466 191 I HA 0.748 4.919 4.170 0.000 0.000 0.289 191 I C -0.036 176.088 176.117 0.011 0.000 1.026 191 I CA -0.402 60.915 61.300 0.028 0.000 1.078 191 I CB 2.241 40.221 38.000 -0.034 0.000 1.249 191 I HN 0.784 nan 8.210 nan 0.000 0.429 192 G N 5.092 113.884 108.800 -0.013 0.000 2.740 192 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 192 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 192 G C -1.584 173.204 174.900 -0.186 0.000 1.439 192 G CA -0.435 44.617 45.100 -0.080 0.000 1.066 192 G HN 0.297 nan 8.290 nan 0.000 0.527 193 V N 3.107 122.827 119.914 -0.323 0.000 2.398 193 V HA 0.639 4.759 4.120 0.000 0.000 0.286 193 V C -0.417 175.038 176.094 -1.066 0.000 1.026 193 V CA -0.527 61.446 62.300 -0.545 0.000 0.868 193 V CB 1.276 32.788 31.823 -0.518 0.000 0.982 193 V HN 0.983 nan 8.190 nan 0.000 0.443 194 D N 2.639 122.503 120.400 -0.893 0.000 3.076 194 D HA 0.776 5.416 4.640 0.000 0.000 0.301 194 D C 0.162 176.269 176.300 -0.322 0.000 1.260 194 D CA 0.072 53.446 54.000 -1.044 0.000 1.027 194 D CB 1.375 41.837 40.800 -0.564 0.000 1.370 194 D HN 1.185 nan 8.370 nan 0.000 0.602 195 G N -0.648 108.184 108.800 0.054 0.000 2.655 195 G HA2 0.121 4.081 3.960 0.000 0.000 0.680 195 G HA3 0.121 4.081 3.960 0.000 0.000 0.680 195 G C -2.918 172.185 174.900 0.338 0.000 1.302 195 G CA -0.423 44.779 45.100 0.169 0.000 0.872 195 G HN 0.689 nan 8.290 nan 0.000 0.540 196 P HA 0.438 nan 4.420 nan 0.000 0.276 196 P C 0.676 178.073 177.300 0.162 0.000 1.252 196 P CA -0.247 62.953 63.100 0.168 0.000 0.802 196 P CB 1.105 32.863 31.700 0.098 0.000 1.035 197 E N 1.233 121.476 120.200 0.072 0.000 2.068 197 E HA -0.251 4.099 4.350 0.000 0.000 0.207 197 E C 1.485 178.111 176.600 0.042 0.000 1.032 197 E CA 2.423 58.833 56.400 0.017 0.000 0.839 197 E CB -1.040 28.644 29.700 -0.028 0.000 0.758 197 E HN 0.725 nan 8.360 nan 0.000 0.457 198 N N -1.197 117.526 118.700 0.038 0.000 2.398 198 N HA -0.041 4.700 4.740 0.000 0.000 0.188 198 N C 0.340 175.876 175.510 0.043 0.000 1.122 198 N CA 0.254 53.321 53.050 0.028 0.000 0.866 198 N CB 0.287 38.785 38.487 0.018 0.000 0.970 198 N HN -0.082 nan 8.380 nan 0.000 0.462 199 N N 0.299 119.043 118.700 0.073 0.000 2.570 199 N HA 0.187 4.927 4.740 0.000 0.000 0.261 199 N C -1.059 174.520 175.510 0.115 0.000 1.540 199 N CA -0.213 52.886 53.050 0.083 0.000 0.959 199 N CB 0.646 39.174 38.487 0.069 0.000 1.449 199 N HN 0.356 nan 8.380 nan 0.000 0.519 200 A N 0.397 123.308 122.820 0.153 0.000 2.455 200 A HA 0.463 4.783 4.320 0.000 0.000 0.244 200 A C -0.211 177.411 177.584 0.063 0.000 1.099 200 A CA 0.189 52.328 52.037 0.170 0.000 0.786 200 A CB 0.303 19.510 19.000 0.345 0.000 1.051 200 A HN 0.427 nan 8.150 nan 0.000 0.508 201 L N 0.414 121.615 121.223 -0.038 0.000 2.470 201 L HA 0.588 4.928 4.340 0.000 0.000 0.268 201 L C -0.929 175.854 176.870 -0.144 0.000 0.964 201 L CA -0.308 54.475 54.840 -0.094 0.000 0.839 201 L CB 1.759 43.754 42.059 -0.106 0.000 1.276 201 L HN 0.744 nan 8.230 nan 0.000 0.403 202 L N 4.955 126.125 121.223 -0.089 0.000 2.312 202 L HA 0.556 4.896 4.340 0.000 0.000 0.281 202 L C -0.833 176.000 176.870 -0.061 0.000 1.070 202 L CA -0.150 54.644 54.840 -0.077 0.000 0.805 202 L CB 0.532 42.590 42.059 -0.002 0.000 1.174 202 L HN 0.649 nan 8.230 nan 0.000 0.434 203 K N 6.437 126.806 120.400 -0.053 0.000 2.316 203 K HA 0.602 4.922 4.320 0.000 0.000 0.251 203 K C -1.338 175.298 176.600 0.059 0.000 0.934 203 K CA -0.657 55.633 56.287 0.005 0.000 0.802 203 K CB 2.551 35.053 32.500 0.004 0.000 1.171 203 K HN 0.517 nan 8.250 nan 0.000 0.426 204 I N 2.108 122.739 120.570 0.101 0.000 2.465 204 I HA 0.336 4.506 4.170 0.000 0.000 0.291 204 I C -0.688 175.532 176.117 0.172 0.000 1.014 204 I CA -0.825 60.541 61.300 0.111 0.000 1.093 204 I CB 2.029 40.064 38.000 0.058 0.000 1.267 204 I HN 0.462 nan 8.210 nan 0.000 0.431 205 K N 5.672 126.181 120.400 0.182 0.000 2.426 205 K HA 0.386 4.706 4.320 0.000 0.000 0.254 205 K C -1.968 174.795 176.600 0.271 0.000 0.936 205 K CA -0.590 55.779 56.287 0.138 0.000 0.801 205 K CB 1.867 34.366 32.500 -0.002 0.000 1.139 205 K HN 0.488 nan 8.250 nan 0.000 0.424 206 Y N 4.540 124.879 120.300 0.064 0.000 2.402 206 Y HA 0.342 4.892 4.550 0.000 0.000 0.332 206 Y C 0.664 176.631 175.900 0.112 0.000 0.960 206 Y CA 0.746 58.888 58.100 0.070 0.000 1.228 206 Y CB 1.060 39.539 38.460 0.031 0.000 1.120 206 Y HN 1.019 nan 8.280 nan 0.000 0.491 207 G N 4.723 113.493 108.800 -0.050 0.000 2.620 207 G HA2 -0.357 3.603 3.960 0.000 0.000 0.315 207 G HA3 -0.357 3.603 3.960 0.000 0.000 0.315 207 G C 0.926 175.916 174.900 0.151 0.000 1.179 207 G CA 0.895 46.043 45.100 0.081 0.000 0.971 207 G HN 0.504 nan 8.290 nan 0.000 0.544 208 E N 1.402 121.628 120.200 0.045 0.000 2.431 208 E HA 0.466 4.816 4.350 0.000 0.000 0.200 208 E C 1.443 177.972 176.600 -0.119 0.000 0.995 208 E CA 0.756 57.140 56.400 -0.026 0.000 0.915 208 E CB 0.344 30.047 29.700 0.005 0.000 0.930 208 E HN 0.916 nan 8.360 nan 0.000 0.496 209 A N 1.140 123.935 122.820 -0.043 0.000 2.328 209 A HA 0.356 4.677 4.320 0.000 0.000 0.284 209 A C -0.813 176.710 177.584 -0.102 0.000 1.160 209 A CA -0.347 51.677 52.037 -0.023 0.000 0.818 209 A CB -0.186 18.867 19.000 0.088 0.000 1.087 209 A HN -0.021 nan 8.150 nan 0.000 0.504 210 Y N 1.701 122.069 120.300 0.113 0.000 2.465 210 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 210 Y C 1.743 177.693 175.900 0.084 0.000 1.102 210 Y CA 0.928 59.086 58.100 0.096 0.000 1.358 210 Y CB 0.890 39.389 38.460 0.065 0.000 1.213 210 Y HN 0.793 nan 8.280 nan 0.000 0.525 211 T N -2.839 111.831 114.554 0.193 0.000 2.980 211 T HA 0.252 4.602 4.350 0.000 0.000 0.252 211 T C -0.130 174.618 174.700 0.080 0.000 0.962 211 T CA 0.082 62.252 62.100 0.116 0.000 0.932 211 T CB 0.570 69.485 68.868 0.079 0.000 1.188 211 T HN 0.477 nan 8.240 nan 0.000 0.500 212 D N 0.573 121.023 120.400 0.084 0.000 2.671 212 D HA 0.514 5.155 4.640 0.000 0.000 0.273 212 D C -1.460 174.865 176.300 0.042 0.000 1.264 212 D CA -0.011 54.020 54.000 0.052 0.000 0.788 212 D CB 2.202 43.021 40.800 0.030 0.000 1.324 212 D HN 0.363 nan 8.370 nan 0.000 0.424 213 T N -1.726 112.839 114.554 0.018 0.000 2.883 213 T HA 0.659 5.009 4.350 0.000 0.000 0.301 213 T C -1.537 173.159 174.700 -0.007 0.000 1.158 213 T CA -0.662 61.415 62.100 -0.038 0.000 1.007 213 T CB 1.527 70.299 68.868 -0.159 0.000 1.186 213 T HN 0.314 nan 8.240 nan 0.000 0.499 214 Y N 0.992 121.184 120.300 -0.181 0.000 2.462 214 Y HA 0.533 5.083 4.550 0.000 0.000 0.346 214 Y C -0.254 175.537 175.900 -0.182 0.000 0.976 214 Y CA -0.836 57.196 58.100 -0.112 0.000 1.044 214 Y CB 1.649 40.099 38.460 -0.017 0.000 1.230 214 Y HN 0.802 nan 8.280 nan 0.000 0.455 215 H N 2.264 121.180 119.070 -0.257 0.000 2.472 215 H HA 0.195 4.751 4.556 0.000 0.000 0.335 215 H C -0.222 175.097 175.328 -0.015 0.000 1.136 215 H CA -0.429 55.549 56.048 -0.118 0.000 1.264 215 H CB 2.067 31.740 29.762 -0.150 0.000 1.486 215 H HN 0.606 nan 8.280 nan 0.000 0.517 216 S N 1.767 117.561 115.700 0.156 0.000 2.563 216 S HA -0.079 4.391 4.470 0.000 0.000 0.294 216 S C 0.663 175.320 174.600 0.095 0.000 1.279 216 S CA 0.013 58.257 58.200 0.074 0.000 1.069 216 S CB -0.137 63.089 63.200 0.043 0.000 0.828 216 S HN 0.640 nan 8.310 nan 0.000 0.497 217 Y N 2.485 122.847 120.300 0.103 0.000 2.426 217 Y HA 0.666 5.216 4.550 0.000 0.000 0.249 217 Y C 1.187 177.127 175.900 0.066 0.000 1.103 217 Y CA 0.063 58.212 58.100 0.081 0.000 1.256 217 Y CB -0.210 38.329 38.460 0.132 0.000 1.208 217 Y HN 0.589 nan 8.280 nan 0.000 0.519 218 A N 0.342 123.022 122.820 -0.234 0.000 2.545 218 A HA 0.278 4.599 4.320 0.000 0.000 0.263 218 A C 0.361 177.899 177.584 -0.076 0.000 1.202 218 A CA -0.025 51.957 52.037 -0.091 0.000 0.959 218 A CB -0.710 18.221 19.000 -0.114 0.000 1.124 218 A HN 0.462 nan 8.150 nan 0.000 0.543 219 N N 0.141 118.796 118.700 -0.075 0.000 2.735 219 N HA -0.177 4.564 4.740 0.000 0.000 0.248 219 N C -0.534 174.959 175.510 -0.028 0.000 1.083 219 N CA 1.073 54.106 53.050 -0.028 0.000 0.703 219 N CB -1.053 37.431 38.487 -0.004 0.000 1.005 219 N HN 0.448 nan 8.380 nan 0.000 0.550 220 N N 0.758 119.427 118.700 -0.052 0.000 2.732 220 N HA 0.289 5.029 4.740 0.000 0.000 0.247 220 N C -0.891 174.600 175.510 -0.033 0.000 1.305 220 N CA -0.462 52.566 53.050 -0.037 0.000 0.762 220 N CB 0.189 38.651 38.487 -0.041 0.000 1.361 220 N HN 0.271 nan 8.380 nan 0.000 0.545 221 I N 0.999 121.575 120.570 0.010 0.000 7.474 221 I HA -0.331 3.839 4.170 0.000 0.000 0.126 221 I C 0.023 176.211 176.117 0.118 0.000 1.805 221 I CA 0.005 61.345 61.300 0.066 0.000 2.128 221 I CB -0.818 37.158 38.000 -0.041 0.000 3.592 221 I HN 0.371 nan 8.210 nan 0.000 0.196 222 L N 4.802 126.107 121.223 0.137 0.000 2.543 222 L HA 0.351 4.691 4.340 0.000 0.000 0.285 222 L C 0.595 177.588 176.870 0.205 0.000 1.236 222 L CA 1.115 56.008 54.840 0.089 0.000 0.871 222 L CB 0.398 42.501 42.059 0.073 0.000 1.121 222 L HN 0.475 nan 8.230 nan 0.000 0.501 223 R N 1.849 122.425 120.500 0.127 0.000 2.680 223 R HA 0.594 4.934 4.340 0.000 0.000 0.269 223 R C -0.991 175.345 176.300 0.061 0.000 1.026 223 R CA -0.343 55.852 56.100 0.159 0.000 0.889 223 R CB 1.964 32.343 30.300 0.132 0.000 1.241 223 R HN 0.807 nan 8.270 nan 0.000 0.463 224 T N -0.808 113.774 114.554 0.047 0.000 2.645 224 T HA 0.198 4.548 4.350 0.000 0.000 0.273 224 T C 0.364 175.040 174.700 -0.040 0.000 0.960 224 T CA -0.349 61.732 62.100 -0.032 0.000 1.051 224 T CB 1.605 70.431 68.868 -0.071 0.000 1.366 224 T HN 0.585 nan 8.240 nan 0.000 0.536 225 Q N 0.002 119.738 119.800 -0.108 0.000 2.167 225 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 225 Q C -0.115 175.811 176.000 -0.123 0.000 0.970 225 Q CA 1.166 56.895 55.803 -0.125 0.000 0.855 225 Q CB 0.090 28.723 28.738 -0.176 0.000 0.911 225 Q HN 0.596 nan 8.270 nan 0.000 0.438 226 E N -0.257 119.843 120.200 -0.168 0.000 2.791 226 E HA -0.172 4.178 4.350 0.000 0.000 0.271 226 E C -0.545 175.764 176.600 -0.485 0.000 1.044 226 E CA 1.150 57.457 56.400 -0.156 0.000 0.814 226 E CB -2.198 27.595 29.700 0.155 0.000 1.400 226 E HN 0.461 nan 8.360 nan 0.000 0.423 227 S N -2.572 112.622 115.700 -0.844 0.000 2.672 227 S HA 0.756 5.226 4.470 0.000 0.000 0.271 227 S C -0.315 173.776 174.600 -0.849 0.000 1.171 227 S CA -0.630 56.966 58.200 -1.007 0.000 0.817 227 S CB 1.669 64.726 63.200 -0.239 0.000 1.150 227 S HN 0.655 nan 8.310 nan 0.000 0.478 228 A N 0.636 123.253 122.820 -0.339 0.000 2.520 228 A HA 0.486 4.806 4.320 0.000 0.000 0.245 228 A C 0.993 178.546 177.584 -0.052 0.000 1.072 228 A CA -0.116 51.892 52.037 -0.048 0.000 0.761 228 A CB -1.491 17.640 19.000 0.217 0.000 1.004 228 A HN 1.536 nan 8.150 nan 0.000 0.499 229 c N 1.899 120.475 118.600 -0.041 0.000 2.641 229 c HA 0.558 5.128 4.570 0.000 0.000 0.318 229 c C 0.326 174.447 174.090 0.052 0.000 1.490 229 c CA -1.270 55.056 56.329 -0.006 0.000 2.260 229 c CB -0.103 42.394 42.510 -0.021 0.000 2.103 229 c HN 0.799 nan 8.230 nan 0.000 0.641 230 N N -0.505 118.232 118.700 0.061 0.000 2.430 230 N HA 0.387 5.128 4.740 0.000 0.000 0.290 230 N C -1.683 173.972 175.510 0.243 0.000 1.063 230 N CA -0.145 52.969 53.050 0.107 0.000 0.883 230 N CB 1.767 40.134 38.487 -0.200 0.000 1.465 230 N HN 0.744 nan 8.380 nan 0.000 0.493 231 c N 2.659 121.438 118.600 0.299 0.000 2.329 231 c HA 0.654 5.224 4.570 0.000 0.000 0.329 231 c C 0.544 174.729 174.090 0.157 0.000 1.275 231 c CA -0.799 55.636 56.329 0.178 0.000 1.726 231 c CB -0.002 42.514 42.510 0.008 0.000 2.291 231 c HN 0.657 nan 8.230 nan 0.000 0.514 232 I N 1.985 122.585 120.570 0.050 0.000 2.569 232 I HA 0.566 4.736 4.170 0.000 0.000 0.290 232 I C 0.860 176.712 176.117 -0.442 0.000 1.088 232 I CA 0.316 61.464 61.300 -0.253 0.000 1.047 232 I CB 1.545 39.480 38.000 -0.109 0.000 1.237 232 I HN 0.936 nan 8.210 nan 0.000 0.421 233 G N 4.749 113.004 108.800 -0.909 0.000 2.361 233 G HA2 -0.187 3.773 3.960 0.000 0.000 0.294 233 G HA3 -0.187 3.773 3.960 0.000 0.000 0.294 233 G C 1.025 175.301 174.900 -1.039 0.000 1.004 233 G CA 0.659 45.301 45.100 -0.763 0.000 0.870 233 G HN 2.009 nan 8.290 nan 0.000 0.510 234 G N -1.681 106.467 108.800 -1.087 0.000 2.176 234 G HA2 -0.285 3.676 3.960 0.000 0.000 0.253 234 G HA3 -0.285 3.676 3.960 0.000 0.000 0.253 234 G C 0.084 174.459 174.900 -0.874 0.000 0.979 234 G CA 0.347 44.490 45.100 -1.595 0.000 0.641 234 G HN 0.992 nan 8.290 nan 0.000 0.530 235 N N 0.389 118.744 118.700 -0.574 0.000 2.437 235 N HA 0.489 5.230 4.740 0.000 0.000 0.259 235 N C -0.259 175.027 175.510 -0.373 0.000 0.983 235 N CA 0.075 52.847 53.050 -0.462 0.000 0.937 235 N CB 1.353 39.614 38.487 -0.376 0.000 1.122 235 N HN 0.226 nan 8.380 nan 0.000 0.499 236 c N 2.769 121.126 118.600 -0.404 0.000 2.319 236 c HA 0.465 5.035 4.570 0.000 0.000 0.335 236 c C -0.184 173.686 174.090 -0.366 0.000 1.274 236 c CA -0.799 55.388 56.329 -0.237 0.000 1.806 236 c CB -1.049 41.373 42.510 -0.146 0.000 2.329 236 c HN 0.561 nan 8.230 nan 0.000 0.524 237 Y N 2.536 122.808 120.300 -0.046 0.000 2.341 237 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 237 Y C -0.054 175.863 175.900 0.028 0.000 1.014 237 Y CA -0.702 57.389 58.100 -0.015 0.000 1.111 237 Y CB 1.172 39.603 38.460 -0.048 0.000 1.194 237 Y HN 0.547 nan 8.280 nan 0.000 0.462 238 L N 5.117 126.447 121.223 0.177 0.000 2.410 238 L HA 0.528 4.869 4.340 0.000 0.000 0.270 238 L C -1.020 175.773 176.870 -0.130 0.000 0.983 238 L CA -0.835 54.020 54.840 0.024 0.000 0.822 238 L CB 1.669 43.679 42.059 -0.082 0.000 1.285 238 L HN 0.694 nan 8.230 nan 0.000 0.409 239 M N 6.560 125.942 119.600 -0.363 0.000 2.216 239 M HA 0.492 4.972 4.480 0.000 0.000 0.356 239 M C -0.967 175.070 176.300 -0.437 0.000 1.205 239 M CA -0.326 54.455 55.300 -0.864 0.000 1.122 239 M CB 0.779 32.890 32.600 -0.816 0.000 1.571 239 M HN 0.735 nan 8.290 nan 0.000 0.464 240 I N 0.751 121.090 120.570 -0.385 0.000 2.934 240 I HA 0.766 4.937 4.170 0.000 0.000 0.306 240 I C -0.901 175.188 176.117 -0.048 0.000 1.110 240 I CA -0.584 60.625 61.300 -0.152 0.000 1.019 240 I CB 2.569 40.522 38.000 -0.078 0.000 1.227 240 I HN 0.613 nan 8.210 nan 0.000 0.434 241 T N 0.967 115.538 114.554 0.030 0.000 2.841 241 T HA 0.511 4.862 4.350 0.000 0.000 0.296 241 T C -2.062 172.628 174.700 -0.016 0.000 1.166 241 T CA -0.224 61.919 62.100 0.071 0.000 1.007 241 T CB 1.828 70.711 68.868 0.025 0.000 1.253 241 T HN 0.894 nan 8.240 nan 0.000 0.511 242 D N -0.636 119.696 120.400 -0.113 0.000 2.836 242 D HA 0.609 5.249 4.640 0.000 0.000 0.215 242 D C -0.331 175.851 176.300 -0.197 0.000 1.255 242 D CA 0.930 54.757 54.000 -0.288 0.000 0.822 242 D CB 1.690 41.981 40.800 -0.849 0.000 1.656 242 D HN 1.080 nan 8.370 nan 0.000 0.511 243 G N 0.685 109.400 108.800 -0.141 0.000 2.346 243 G HA2 0.295 4.256 3.960 0.000 0.000 0.294 243 G HA3 0.295 4.256 3.960 0.000 0.000 0.294 243 G C -1.152 173.703 174.900 -0.075 0.000 1.294 243 G CA -0.197 44.845 45.100 -0.098 0.000 0.962 243 G HN 0.527 nan 8.290 nan 0.000 0.508 244 S N -0.231 115.435 115.700 -0.058 0.000 2.528 244 S HA 0.544 5.014 4.470 0.000 0.000 0.277 244 S C 1.678 176.282 174.600 0.008 0.000 1.297 244 S CA 0.877 59.063 58.200 -0.023 0.000 1.052 244 S CB 1.002 64.198 63.200 -0.006 0.000 0.917 244 S HN 2.049 nan 8.310 nan 0.000 0.492 245 A N 4.185 127.025 122.820 0.033 0.000 2.070 245 A HA 0.013 4.333 4.320 0.000 0.000 0.220 245 A C 2.130 179.777 177.584 0.105 0.000 1.159 245 A CA 1.665 53.760 52.037 0.096 0.000 0.656 245 A CB -0.471 18.555 19.000 0.044 0.000 0.800 245 A HN 0.727 nan 8.150 nan 0.000 0.453 246 S N -1.925 113.795 115.700 0.034 0.000 2.511 246 S HA 0.383 4.853 4.470 0.000 0.000 0.214 246 S C 1.061 175.619 174.600 -0.070 0.000 0.997 246 S CA 0.389 58.567 58.200 -0.037 0.000 0.908 246 S CB 0.380 63.558 63.200 -0.037 0.000 0.803 246 S HN 0.797 nan 8.310 nan 0.000 0.504 247 G N 0.913 109.722 108.800 0.016 0.000 3.340 247 G HA2 0.470 4.430 3.960 0.000 0.000 0.176 247 G HA3 0.470 4.430 3.960 0.000 0.000 0.176 247 G C -0.844 174.147 174.900 0.151 0.000 1.103 247 G CA -0.572 44.562 45.100 0.058 0.000 0.779 247 G HN 0.129 nan 8.290 nan 0.000 0.673 248 I N 1.833 122.479 120.570 0.127 0.000 2.533 248 I HA 0.355 4.525 4.170 0.000 0.000 0.284 248 I C -0.216 175.829 176.117 -0.119 0.000 1.109 248 I CA 0.140 61.487 61.300 0.078 0.000 1.412 248 I CB 0.527 38.577 38.000 0.083 0.000 1.396 248 I HN 0.056 nan 8.210 nan 0.000 0.543 249 S N 5.591 121.100 115.700 -0.318 0.000 2.524 249 S HA 0.194 4.664 4.470 0.000 0.000 0.227 249 S C -0.110 174.416 174.600 -0.122 0.000 1.304 249 S CA -0.709 57.300 58.200 -0.317 0.000 1.185 249 S CB 0.728 63.569 63.200 -0.598 0.000 1.104 249 S HN 0.593 nan 8.310 nan 0.000 0.475 250 E N 2.449 122.673 120.200 0.040 0.000 2.105 250 E HA 0.283 4.633 4.350 0.000 0.000 0.285 250 E C 0.376 177.093 176.600 0.196 0.000 1.055 250 E CA -0.623 55.848 56.400 0.118 0.000 0.843 250 E CB 0.354 30.137 29.700 0.138 0.000 1.067 250 E HN 0.774 nan 8.360 nan 0.000 0.398 251 C N 3.901 123.284 119.300 0.138 0.000 2.595 251 C HA 0.608 5.069 4.460 0.000 0.000 0.384 251 C C 0.163 175.209 174.990 0.094 0.000 1.289 251 C CA -0.716 58.368 59.018 0.109 0.000 2.372 251 C CB 0.177 27.919 27.740 0.005 0.000 2.593 251 C HN 0.824 nan 8.230 nan 0.000 0.639 252 R N 0.938 121.438 120.500 0.000 0.000 2.930 252 R HA 0.760 5.100 4.340 0.000 0.000 0.257 252 R C -1.580 174.581 176.300 -0.231 0.000 1.107 252 R CA -0.506 55.563 56.100 -0.051 0.000 0.999 252 R CB 1.168 31.375 30.300 -0.154 0.000 1.209 252 R HN 0.683 nan 8.270 nan 0.000 0.486 253 F N 0.708 120.567 119.950 -0.150 0.000 2.520 253 F HA 0.461 4.988 4.527 0.000 0.000 0.322 253 F C -0.330 175.341 175.800 -0.215 0.000 1.103 253 F CA -0.810 57.112 58.000 -0.131 0.000 0.926 253 F CB 1.645 40.614 39.000 -0.053 0.000 1.154 253 F HN 0.019 nan 8.300 nan 0.000 0.453 254 L N 3.080 124.257 121.223 -0.077 0.000 2.322 254 L HA 0.509 4.849 4.340 0.000 0.000 0.279 254 L C -0.418 176.378 176.870 -0.124 0.000 1.036 254 L CA -0.935 53.799 54.840 -0.178 0.000 0.807 254 L CB 1.895 43.782 42.059 -0.287 0.000 1.226 254 L HN 0.524 nan 8.230 nan 0.000 0.433 255 K N 3.894 124.169 120.400 -0.208 0.000 2.265 255 K HA 0.645 4.965 4.320 0.000 0.000 0.267 255 K C -1.293 175.099 176.600 -0.347 0.000 0.994 255 K CA -0.388 55.651 56.287 -0.413 0.000 0.860 255 K CB 1.011 33.286 32.500 -0.375 0.000 1.099 255 K HN 0.509 nan 8.250 nan 0.000 0.448 256 I N 3.858 124.197 120.570 -0.386 0.000 2.498 256 I HA 0.433 4.603 4.170 0.000 0.000 0.290 256 I C -0.543 175.380 176.117 -0.322 0.000 1.032 256 I CA -0.902 60.228 61.300 -0.283 0.000 1.073 256 I CB 2.113 39.987 38.000 -0.210 0.000 1.251 256 I HN 0.536 nan 8.210 nan 0.000 0.426 257 R N 4.883 125.201 120.500 -0.303 0.000 2.532 257 R HA 0.335 4.675 4.340 0.000 0.000 0.297 257 R C -0.525 175.542 176.300 -0.387 0.000 0.984 257 R CA -0.402 55.489 56.100 -0.348 0.000 0.884 257 R CB 1.178 31.294 30.300 -0.307 0.000 1.182 257 R HN 0.695 nan 8.270 nan 0.000 0.442 258 E N 2.611 122.487 120.200 -0.541 0.000 2.294 258 E HA -0.288 4.062 4.350 0.000 0.000 0.228 258 E C 0.528 176.525 176.600 -1.004 0.000 1.253 258 E CA 0.988 56.767 56.400 -1.034 0.000 0.716 258 E CB -1.027 28.388 29.700 -0.474 0.000 1.184 258 E HN 1.132 nan 8.360 nan 0.000 0.374 259 G N -0.346 108.026 108.800 -0.713 0.000 2.176 259 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 259 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 259 G C 0.200 175.009 174.900 -0.152 0.000 0.979 259 G CA 0.369 45.294 45.100 -0.291 0.000 0.641 259 G HN 0.292 nan 8.290 nan 0.000 0.530 260 R N -0.364 120.025 120.500 -0.185 0.000 2.599 260 R HA 0.640 4.981 4.340 0.000 0.000 0.295 260 R C 0.029 176.260 176.300 -0.115 0.000 0.963 260 R CA -0.954 55.081 56.100 -0.109 0.000 0.883 260 R CB 1.520 31.767 30.300 -0.089 0.000 1.171 260 R HN 0.218 nan 8.270 nan 0.000 0.450 261 I N 4.704 125.234 120.570 -0.068 0.000 2.471 261 I HA 0.062 4.232 4.170 0.000 0.000 0.286 261 I C 1.476 177.553 176.117 -0.067 0.000 1.079 261 I CA 0.324 61.580 61.300 -0.074 0.000 1.398 261 I CB 0.712 38.704 38.000 -0.013 0.000 1.403 261 I HN 0.701 nan 8.210 nan 0.000 0.530 262 I N 2.445 122.953 120.570 -0.105 0.000 4.227 262 I HA 0.421 4.591 4.170 0.000 0.000 0.334 262 I C 0.281 176.354 176.117 -0.074 0.000 1.341 262 I CA -0.128 61.121 61.300 -0.086 0.000 1.123 262 I CB 0.290 38.225 38.000 -0.109 0.000 1.097 262 I HN 0.446 nan 8.210 nan 0.000 0.399 263 K N 1.760 122.105 120.400 -0.092 0.000 2.569 263 K HA 0.395 4.715 4.320 0.000 0.000 0.259 263 K C -1.428 175.094 176.600 -0.130 0.000 0.932 263 K CA -0.423 55.813 56.287 -0.084 0.000 0.833 263 K CB 2.261 34.718 32.500 -0.072 0.000 1.340 263 K HN 0.122 nan 8.250 nan 0.000 0.429 264 E N 3.596 123.692 120.200 -0.172 0.000 2.197 264 E HA 0.376 4.726 4.350 0.000 0.000 0.281 264 E C -0.609 175.655 176.600 -0.561 0.000 0.995 264 E CA -0.536 55.641 56.400 -0.372 0.000 0.808 264 E CB 1.624 31.070 29.700 -0.424 0.000 1.093 264 E HN 0.337 nan 8.360 nan 0.000 0.394 265 I N 3.417 123.682 120.570 -0.508 0.000 2.406 265 I HA 0.285 4.455 4.170 0.000 0.000 0.290 265 I C -0.978 174.902 176.117 -0.395 0.000 0.999 265 I CA -0.804 60.279 61.300 -0.361 0.000 1.124 265 I CB 0.769 38.729 38.000 -0.067 0.000 1.289 265 I HN 0.390 nan 8.210 nan 0.000 0.441 266 F N 6.389 126.372 119.950 0.056 0.000 2.332 266 F HA 0.486 5.013 4.527 0.000 0.000 0.368 266 F C -2.081 173.756 175.800 0.062 0.000 1.110 266 F CA -2.558 55.468 58.000 0.044 0.000 1.087 266 F CB 0.231 39.236 39.000 0.008 0.000 1.235 266 F HN 0.211 nan 8.300 nan 0.000 0.470 267 P HA 0.228 nan 4.420 nan 0.000 0.270 267 P C -0.122 177.262 177.300 0.140 0.000 1.223 267 P CA -0.304 62.900 63.100 0.173 0.000 0.785 267 P CB 0.697 32.524 31.700 0.211 0.000 0.923 268 T N -2.237 112.374 114.554 0.095 0.000 2.942 268 T HA 0.734 5.085 4.350 0.000 0.000 0.289 268 T C 0.419 175.128 174.700 0.014 0.000 1.044 268 T CA -0.013 62.120 62.100 0.054 0.000 1.023 268 T CB 1.557 70.450 68.868 0.043 0.000 1.123 268 T HN 0.770 nan 8.240 nan 0.000 0.512 269 G N 1.082 109.868 108.800 -0.023 0.000 2.513 269 G HA2 -0.149 3.811 3.960 0.000 0.000 0.227 269 G HA3 -0.149 3.811 3.960 0.000 0.000 0.227 269 G C -0.325 174.533 174.900 -0.069 0.000 1.176 269 G CA -0.416 44.637 45.100 -0.080 0.000 0.967 269 G HN 0.867 nan 8.290 nan 0.000 0.587 270 R N 1.660 122.100 120.500 -0.101 0.000 2.609 270 R HA 0.325 4.665 4.340 0.000 0.000 0.271 270 R C 1.418 177.721 176.300 0.004 0.000 1.403 270 R CA 0.848 56.909 56.100 -0.065 0.000 1.138 270 R CB -0.369 29.872 30.300 -0.099 0.000 1.142 270 R HN 1.287 nan 8.270 nan 0.000 0.559 271 V N 1.030 120.958 119.914 0.023 0.000 3.528 271 V HA 0.153 4.274 4.120 0.000 0.000 0.294 271 V C 1.951 178.095 176.094 0.082 0.000 1.404 271 V CA -0.123 62.217 62.300 0.067 0.000 1.065 271 V CB 0.074 31.939 31.823 0.070 0.000 0.904 271 V HN 0.442 nan 8.190 nan 0.000 0.435 272 K N 1.090 121.530 120.400 0.067 0.000 2.052 272 K HA -0.249 4.071 4.320 0.000 0.000 0.215 272 K C 0.602 177.338 176.600 0.226 0.000 1.053 272 K CA 2.391 58.734 56.287 0.093 0.000 0.934 272 K CB -0.180 32.318 32.500 -0.003 0.000 0.717 272 K HN 0.794 nan 8.250 nan 0.000 0.450 273 H N -1.175 117.993 119.070 0.162 0.000 3.224 273 H HA 0.218 4.775 4.556 0.001 0.000 0.331 273 H C -1.828 173.566 175.328 0.110 0.000 1.002 273 H CA -0.655 55.491 56.048 0.163 0.000 1.473 273 H CB 1.688 31.587 29.762 0.229 0.000 1.830 273 H HN -0.018 nan 8.280 nan 0.000 0.485 274 T N 5.334 120.065 114.554 0.296 0.000 2.928 274 T HA 0.303 4.653 4.350 0.000 0.000 0.296 274 T C -1.048 173.757 174.700 0.175 0.000 1.000 274 T CA -0.965 61.270 62.100 0.224 0.000 0.989 274 T CB 1.495 70.451 68.868 0.146 0.000 1.005 274 T HN 0.653 nan 8.240 nan 0.000 0.442 275 E N 1.300 121.594 120.200 0.156 0.000 2.408 275 E HA 0.491 4.841 4.350 0.000 0.000 0.275 275 E C -1.075 175.540 176.600 0.027 0.000 0.935 275 E CA -1.321 55.131 56.400 0.087 0.000 0.775 275 E CB 1.594 31.370 29.700 0.125 0.000 1.277 275 E HN 0.608 nan 8.360 nan 0.000 0.455 276 E N -0.072 120.127 120.200 -0.001 0.000 2.197 276 E HA -0.202 4.148 4.350 0.000 0.000 0.184 276 E C -0.746 175.833 176.600 -0.034 0.000 1.439 276 E CA 0.176 56.553 56.400 -0.038 0.000 0.688 276 E CB -1.609 28.038 29.700 -0.088 0.000 1.090 276 E HN 0.408 nan 8.360 nan 0.000 0.341 277 c N 1.201 119.785 118.600 -0.026 0.000 2.653 277 c HA 0.128 4.699 4.570 0.000 0.000 0.421 277 c C 1.244 175.355 174.090 0.036 0.000 1.334 277 c CA -0.126 56.214 56.329 0.017 0.000 1.885 277 c CB 0.145 42.686 42.510 0.051 0.000 2.645 277 c HN 0.356 nan 8.230 nan 0.000 0.601 278 T N 3.399 118.009 114.554 0.093 0.000 2.753 278 T HA 0.362 4.712 4.350 0.000 0.000 0.297 278 T C -0.206 174.619 174.700 0.209 0.000 0.981 278 T CA -0.223 61.972 62.100 0.157 0.000 0.956 278 T CB 0.083 69.088 68.868 0.228 0.000 0.936 278 T HN 0.782 nan 8.240 nan 0.000 0.463 279 c N 2.955 121.635 118.600 0.132 0.000 2.456 279 c HA 1.003 5.573 4.570 0.000 0.000 0.325 279 c C 1.002 175.102 174.090 0.017 0.000 1.217 279 c CA -0.609 55.776 56.329 0.093 0.000 1.687 279 c CB 0.953 43.500 42.510 0.062 0.000 2.270 279 c HN 1.091 nan 8.230 nan 0.000 0.499 280 G N 0.417 109.217 108.800 0.001 0.000 2.687 280 G HA2 0.698 4.659 3.960 0.000 0.000 0.291 280 G HA3 0.698 4.659 3.960 0.000 0.000 0.291 280 G C -1.622 173.157 174.900 -0.201 0.000 1.420 280 G CA -0.481 44.608 45.100 -0.019 0.000 0.796 280 G HN 0.448 nan 8.290 nan 0.000 0.485 281 F N 1.036 120.922 119.950 -0.106 0.000 2.424 281 F HA 0.490 5.017 4.527 0.000 0.000 0.356 281 F C 1.396 176.796 175.800 -0.667 0.000 1.110 281 F CA 0.122 57.959 58.000 -0.271 0.000 1.161 281 F CB 2.037 40.960 39.000 -0.129 0.000 1.115 281 F HN 0.533 nan 8.300 nan 0.000 0.507 282 A N 2.344 124.832 122.820 -0.553 0.000 2.132 282 A HA 0.319 4.640 4.320 0.000 0.000 0.213 282 A C 0.670 178.175 177.584 -0.132 0.000 1.154 282 A CA 1.015 52.745 52.037 -0.512 0.000 0.753 282 A CB -0.264 18.582 19.000 -0.257 0.000 0.826 282 A HN 0.740 nan 8.150 nan 0.000 0.469 283 S N -2.942 112.745 115.700 -0.021 0.000 2.660 283 S HA 0.167 4.637 4.470 0.000 0.000 0.264 283 S C -0.101 174.520 174.600 0.034 0.000 1.131 283 S CA -0.266 57.938 58.200 0.006 0.000 0.846 283 S CB -0.123 63.074 63.200 -0.004 0.000 1.151 283 S HN -0.009 nan 8.310 nan 0.000 0.486 284 N N 0.616 119.308 118.700 -0.013 0.000 2.443 284 N HA 0.010 4.750 4.740 0.000 0.000 0.184 284 N C 1.150 176.682 175.510 0.037 0.000 1.037 284 N CA 1.134 54.172 53.050 -0.020 0.000 0.896 284 N CB -0.291 38.182 38.487 -0.023 0.000 0.959 284 N HN 0.635 nan 8.380 nan 0.000 0.442 285 K N -0.738 119.682 120.400 0.033 0.000 2.308 285 K HA 0.096 4.417 4.320 0.000 0.000 0.197 285 K C -0.339 176.257 176.600 -0.006 0.000 1.049 285 K CA 0.639 56.934 56.287 0.013 0.000 0.991 285 K CB 0.558 33.056 32.500 -0.002 0.000 0.836 285 K HN -0.096 nan 8.250 nan 0.000 0.500 286 T N 0.788 115.348 114.554 0.010 0.000 2.881 286 T HA 0.443 4.793 4.350 0.000 0.000 0.290 286 T C -0.712 173.928 174.700 -0.100 0.000 1.000 286 T CA -0.607 61.455 62.100 -0.063 0.000 0.978 286 T CB 1.890 70.722 68.868 -0.059 0.000 0.997 286 T HN -0.005 nan 8.240 nan 0.000 0.443 287 I N 2.599 123.023 120.570 -0.245 0.000 2.412 287 I HA 0.438 4.608 4.170 0.000 0.000 0.296 287 I C 0.155 176.154 176.117 -0.197 0.000 0.987 287 I CA -0.659 60.429 61.300 -0.353 0.000 1.180 287 I CB 1.590 39.257 38.000 -0.555 0.000 1.340 287 I HN 0.552 nan 8.210 nan 0.000 0.455 288 E N 4.725 124.896 120.200 -0.048 0.000 2.266 288 E HA 0.558 4.908 4.350 0.000 0.000 0.268 288 E C -1.632 175.015 176.600 0.077 0.000 0.879 288 E CA -0.709 55.713 56.400 0.038 0.000 0.762 288 E CB 2.423 32.315 29.700 0.319 0.000 1.199 288 E HN 0.478 nan 8.360 nan 0.000 0.422 289 c N 1.918 120.399 118.600 -0.198 0.000 2.482 289 c HA 0.731 5.301 4.570 0.000 0.000 0.317 289 c C -0.024 173.797 174.090 -0.449 0.000 1.197 289 c CA -0.757 55.521 56.329 -0.086 0.000 1.432 289 c CB 0.814 43.364 42.510 0.067 0.000 2.062 289 c HN 0.807 nan 8.230 nan 0.000 0.471 290 A N 2.090 124.735 122.820 -0.291 0.000 2.260 290 A HA 0.734 5.055 4.320 0.000 0.000 0.308 290 A C -0.019 177.547 177.584 -0.030 0.000 1.254 290 A CA -0.148 51.733 52.037 -0.260 0.000 0.874 290 A CB 0.025 18.863 19.000 -0.270 0.000 1.153 290 A HN 1.004 nan 8.150 nan 0.000 0.527 291 c N 0.931 119.533 118.600 0.002 0.000 2.924 291 c HA 0.855 5.425 4.570 0.000 0.000 0.399 291 c C 0.369 174.474 174.090 0.024 0.000 1.795 291 c CA -0.801 55.545 56.329 0.028 0.000 1.685 291 c CB 1.266 43.809 42.510 0.056 0.000 2.218 291 c HN 0.937 nan 8.230 nan 0.000 0.474 292 R N 1.063 121.576 120.500 0.023 0.000 2.513 292 R HA 0.404 4.744 4.340 0.000 0.000 0.301 292 R C -1.899 174.404 176.300 0.004 0.000 0.968 292 R CA -0.082 56.016 56.100 -0.003 0.000 0.872 292 R CB 1.150 31.431 30.300 -0.032 0.000 1.177 292 R HN 0.862 nan 8.270 nan 0.000 0.444 293 D N 3.069 123.431 120.400 -0.063 0.000 2.349 293 D HA 0.089 4.729 4.640 0.000 0.000 0.232 293 D C -0.331 175.752 176.300 -0.363 0.000 1.071 293 D CA -0.265 53.612 54.000 -0.204 0.000 0.832 293 D CB 1.515 42.265 40.800 -0.083 0.000 1.086 293 D HN 0.642 nan 8.370 nan 0.000 0.504 294 N N 1.655 119.947 118.700 -0.681 0.000 2.336 294 N HA 0.048 4.788 4.740 0.000 0.000 0.189 294 N C 0.428 175.678 175.510 -0.432 0.000 1.113 294 N CA 0.277 53.080 53.050 -0.412 0.000 0.858 294 N CB 0.547 38.918 38.487 -0.194 0.000 0.970 294 N HN 0.136 nan 8.380 nan 0.000 0.471 295 S N -1.463 113.856 115.700 -0.634 0.000 3.039 295 S HA 0.180 4.650 4.470 0.000 0.000 0.251 295 S C 0.624 174.931 174.600 -0.487 0.000 1.064 295 S CA -0.042 57.788 58.200 -0.617 0.000 0.822 295 S CB -0.013 62.558 63.200 -1.048 0.000 0.802 295 S HN 0.252 nan 8.310 nan 0.000 0.519 296 Y N 1.627 121.844 120.300 -0.138 0.000 2.522 296 Y HA 0.447 4.997 4.550 0.000 0.000 0.277 296 Y C 1.147 176.988 175.900 -0.100 0.000 1.104 296 Y CA 0.234 58.283 58.100 -0.085 0.000 1.260 296 Y CB 0.317 38.749 38.460 -0.046 0.000 1.151 296 Y HN 0.213 nan 8.280 nan 0.000 0.539 297 T N -1.361 113.199 114.554 0.010 0.000 2.889 297 T HA 0.640 4.991 4.350 0.000 0.000 0.315 297 T C 0.040 174.680 174.700 -0.100 0.000 1.291 297 T CA -0.121 61.947 62.100 -0.054 0.000 1.028 297 T CB 1.451 70.295 68.868 -0.040 0.000 1.235 297 T HN 0.001 nan 8.240 nan 0.000 0.491 298 A N 2.567 125.295 122.820 -0.153 0.000 2.275 298 A HA 0.362 4.682 4.320 0.000 0.000 0.212 298 A C 0.765 178.281 177.584 -0.112 0.000 1.201 298 A CA 0.104 52.060 52.037 -0.134 0.000 0.843 298 A CB -0.171 18.744 19.000 -0.143 0.000 0.873 298 A HN 0.680 nan 8.150 nan 0.000 0.492 299 K N 1.239 121.555 120.400 -0.140 0.000 2.270 299 K HA 0.256 4.576 4.320 0.000 0.000 0.276 299 K C -0.296 176.301 176.600 -0.005 0.000 1.023 299 K CA -0.287 55.973 56.287 -0.044 0.000 0.955 299 K CB 0.758 33.227 32.500 -0.052 0.000 0.975 299 K HN 0.288 nan 8.250 nan 0.000 0.471 300 R N 3.079 123.593 120.500 0.023 0.000 2.340 300 R HA 0.161 4.501 4.340 0.000 0.000 0.300 300 R C -2.316 174.050 176.300 0.110 0.000 1.069 300 R CA -1.876 54.253 56.100 0.047 0.000 0.984 300 R CB 0.287 30.611 30.300 0.040 0.000 1.003 300 R HN 0.351 nan 8.270 nan 0.000 0.459 301 P HA 0.018 nan 4.420 nan 0.000 0.271 301 P C -1.040 176.412 177.300 0.253 0.000 1.216 301 P CA 0.224 63.424 63.100 0.166 0.000 0.776 301 P CB 0.367 32.148 31.700 0.135 0.000 0.881 302 F N 3.240 123.312 119.950 0.204 0.000 2.499 302 F HA 0.371 4.898 4.527 0.000 0.000 0.333 302 F C -0.900 175.154 175.800 0.424 0.000 1.138 302 F CA -0.775 57.385 58.000 0.267 0.000 0.945 302 F CB 1.198 40.374 39.000 0.293 0.000 1.181 302 F HN -0.050 nan 8.300 nan 0.000 0.435 303 V N 5.791 125.753 119.914 0.081 0.000 2.439 303 V HA 0.396 4.516 4.120 0.000 0.000 0.282 303 V C -0.584 175.573 176.094 0.104 0.000 1.039 303 V CA -0.826 61.590 62.300 0.192 0.000 0.913 303 V CB 1.618 33.518 31.823 0.129 0.000 0.983 303 V HN 0.591 nan 8.190 nan 0.000 0.460 304 K N 5.084 125.617 120.400 0.221 0.000 2.449 304 K HA 0.533 4.853 4.320 0.000 0.000 0.257 304 K C -1.089 175.484 176.600 -0.046 0.000 0.989 304 K CA -0.426 55.887 56.287 0.043 0.000 0.916 304 K CB 1.991 34.479 32.500 -0.020 0.000 1.136 304 K HN 0.528 nan 8.250 nan 0.000 0.439 305 L N 3.464 124.562 121.223 -0.209 0.000 2.264 305 L HA 0.277 4.618 4.340 0.000 0.000 0.289 305 L C -0.467 176.248 176.870 -0.258 0.000 1.044 305 L CA -0.600 54.044 54.840 -0.325 0.000 0.807 305 L CB 0.807 42.502 42.059 -0.606 0.000 1.192 305 L HN 0.623 nan 8.230 nan 0.000 0.425 306 N N 4.077 122.667 118.700 -0.183 0.000 2.406 306 N HA 0.047 4.788 4.740 0.000 0.000 0.251 306 N C 0.605 176.007 175.510 -0.180 0.000 1.069 306 N CA -0.274 52.695 53.050 -0.136 0.000 0.947 306 N CB 1.779 40.228 38.487 -0.062 0.000 1.111 306 N HN 0.551 nan 8.380 nan 0.000 0.497 307 V N 1.140 120.930 119.914 -0.206 0.000 3.573 307 V HA 0.125 4.245 4.120 0.000 0.000 0.270 307 V C 1.279 177.353 176.094 -0.034 0.000 1.221 307 V CA 0.883 63.044 62.300 -0.231 0.000 1.163 307 V CB -0.461 31.168 31.823 -0.323 0.000 0.847 307 V HN 0.531 nan 8.190 nan 0.000 0.468 308 E N 1.812 122.000 120.200 -0.021 0.000 2.102 308 E HA -0.047 4.303 4.350 0.000 0.000 0.190 308 E C 2.198 178.805 176.600 0.012 0.000 0.971 308 E CA 1.404 57.810 56.400 0.011 0.000 0.821 308 E CB -0.051 29.654 29.700 0.009 0.000 0.777 308 E HN 0.816 nan 8.360 nan 0.000 0.460 309 T N -1.884 112.668 114.554 -0.003 0.000 3.060 309 T HA 0.023 4.373 4.350 0.000 0.000 0.249 309 T C 0.135 174.837 174.700 0.004 0.000 1.079 309 T CA -0.054 62.049 62.100 0.005 0.000 1.013 309 T CB 0.110 68.981 68.868 0.004 0.000 0.975 309 T HN -0.136 nan 8.240 nan 0.000 0.518 310 D N 2.510 122.904 120.400 -0.009 0.000 2.697 310 D HA -0.117 4.523 4.640 0.000 0.000 0.238 310 D C -0.033 176.252 176.300 -0.024 0.000 1.152 310 D CA 1.499 55.495 54.000 -0.006 0.000 0.666 310 D CB -1.632 39.199 40.800 0.052 0.000 1.037 310 D HN 0.821 nan 8.370 nan 0.000 0.423 311 T N -3.026 111.500 114.554 -0.047 0.000 2.887 311 T HA 0.836 5.187 4.350 0.000 0.000 0.288 311 T C -0.305 174.358 174.700 -0.061 0.000 1.021 311 T CA -0.414 61.672 62.100 -0.024 0.000 1.000 311 T CB 2.854 71.728 68.868 0.009 0.000 1.034 311 T HN 0.337 nan 8.240 nan 0.000 0.467 312 A N 1.409 124.212 122.820 -0.028 0.000 2.475 312 A HA 0.832 5.153 4.320 0.000 0.000 0.301 312 A C -0.787 176.839 177.584 0.070 0.000 1.059 312 A CA -0.815 51.199 52.037 -0.039 0.000 0.710 312 A CB 1.757 20.665 19.000 -0.153 0.000 1.288 312 A HN 0.997 nan 8.150 nan 0.000 0.408 313 E N 1.187 121.476 120.200 0.148 0.000 2.340 313 E HA 0.715 5.066 4.350 0.000 0.000 0.273 313 E C -1.738 175.031 176.600 0.281 0.000 0.891 313 E CA -0.538 55.982 56.400 0.199 0.000 0.757 313 E CB 1.705 31.579 29.700 0.290 0.000 1.231 313 E HN 0.603 nan 8.360 nan 0.000 0.439 314 I N 3.150 123.773 120.570 0.087 0.000 2.533 314 I HA 0.550 4.720 4.170 0.000 0.000 0.290 314 I C -0.341 175.628 176.117 -0.248 0.000 1.056 314 I CA -0.751 60.606 61.300 0.095 0.000 1.057 314 I CB 1.971 40.047 38.000 0.128 0.000 1.240 314 I HN 0.391 nan 8.210 nan 0.000 0.423 315 R N 4.760 125.046 120.500 -0.357 0.000 2.774 315 R HA 0.626 4.967 4.340 0.000 0.000 0.272 315 R C -1.273 174.953 176.300 -0.124 0.000 1.000 315 R CA -1.129 54.639 56.100 -0.553 0.000 0.906 315 R CB 2.516 32.003 30.300 -1.355 0.000 1.227 315 R HN 0.443 nan 8.270 nan 0.000 0.468 316 L N 2.168 123.346 121.223 -0.075 0.000 2.461 316 L HA 0.218 4.558 4.340 0.000 0.000 0.272 316 L C 0.623 177.569 176.870 0.127 0.000 1.197 316 L CA 0.159 55.028 54.840 0.048 0.000 0.836 316 L CB 0.288 42.346 42.059 -0.002 0.000 1.105 316 L HN 0.423 nan 8.230 nan 0.000 0.477 317 M N 1.915 121.601 119.600 0.144 0.000 2.252 317 M HA -0.061 4.420 4.480 0.000 0.000 0.348 317 M C 0.952 177.266 176.300 0.023 0.000 1.334 317 M CA 0.100 55.430 55.300 0.050 0.000 1.071 317 M CB 0.656 33.243 32.600 -0.022 0.000 1.763 317 M HN 0.766 nan 8.290 nan 0.000 0.452 318 c N 2.388 120.984 118.600 -0.005 0.000 2.563 318 c HA 0.020 4.590 4.570 0.000 0.000 0.268 318 c C 1.606 175.694 174.090 -0.005 0.000 1.365 318 c CA 0.300 56.634 56.329 0.010 0.000 1.754 318 c CB -0.457 42.058 42.510 0.007 0.000 1.932 318 c HN 0.895 nan 8.230 nan 0.000 0.536 319 T N 1.179 115.687 114.554 -0.077 0.000 2.946 319 T HA -0.033 4.317 4.350 0.000 0.000 0.311 319 T C 1.223 175.808 174.700 -0.192 0.000 1.063 319 T CA 0.768 62.781 62.100 -0.146 0.000 1.139 319 T CB 0.475 69.199 68.868 -0.239 0.000 0.994 319 T HN 0.775 nan 8.240 nan 0.000 0.547 320 E N 1.878 121.904 120.200 -0.290 0.000 2.427 320 E HA -0.013 4.337 4.350 0.000 0.000 0.196 320 E C 0.389 176.421 176.600 -0.947 0.000 1.028 320 E CA 0.375 56.438 56.400 -0.562 0.000 0.864 320 E CB -0.109 29.401 29.700 -0.316 0.000 0.813 320 E HN 0.498 nan 8.360 nan 0.000 0.514 321 T N 2.476 116.667 114.554 -0.605 0.000 3.781 321 T HA 0.095 4.445 4.350 0.000 0.000 0.286 321 T C -0.925 173.480 174.700 -0.491 0.000 1.277 321 T CA -0.404 61.366 62.100 -0.550 0.000 1.136 321 T CB -0.698 67.900 68.868 -0.449 0.000 1.202 321 T HN 0.088 nan 8.240 nan 0.000 0.884 322 Y N 1.372 121.551 120.300 -0.201 0.000 2.526 322 Y HA 0.145 4.695 4.550 -0.000 0.000 0.330 322 Y C 1.234 177.012 175.900 -0.202 0.000 1.156 322 Y CA -1.194 56.799 58.100 -0.178 0.000 1.419 322 Y CB 0.138 38.527 38.460 -0.119 0.000 1.250 322 Y HN 0.442 nan 8.280 nan 0.000 0.540 323 L N 1.411 122.609 121.223 -0.041 0.000 2.607 323 L HA 0.133 4.474 4.340 0.000 0.000 0.228 323 L C 0.510 177.357 176.870 -0.040 0.000 1.123 323 L CA 0.133 54.911 54.840 -0.104 0.000 0.890 323 L CB 0.053 42.028 42.059 -0.140 0.000 1.103 323 L HN 0.601 nan 8.230 nan 0.000 0.468 324 D N -0.113 120.278 120.400 -0.015 0.000 2.387 324 D HA 0.303 4.943 4.640 0.000 0.000 0.251 324 D C -0.414 175.874 176.300 -0.021 0.000 1.141 324 D CA 0.233 54.221 54.000 -0.020 0.000 0.987 324 D CB 1.604 42.384 40.800 -0.034 0.000 1.116 324 D HN -0.195 nan 8.370 nan 0.000 0.491 325 T N 2.073 116.609 114.554 -0.030 0.000 2.928 325 T HA 0.436 4.787 4.350 0.000 0.000 0.296 325 T C -2.506 172.160 174.700 -0.057 0.000 1.000 325 T CA -1.092 60.984 62.100 -0.041 0.000 0.989 325 T CB 2.057 70.897 68.868 -0.048 0.000 1.005 325 T HN 0.154 nan 8.240 nan 0.000 0.442 326 P HA 0.459 nan 4.420 nan 0.000 0.272 326 P C -0.505 176.770 177.300 -0.042 0.000 1.240 326 P CA -0.595 62.474 63.100 -0.051 0.000 0.791 326 P CB 0.566 32.233 31.700 -0.055 0.000 0.978 327 R N -0.308 120.177 120.500 -0.025 0.000 2.692 327 R HA 0.631 4.971 4.340 0.000 0.000 0.269 327 R C -3.107 173.200 176.300 0.012 0.000 1.030 327 R CA -1.916 54.179 56.100 -0.008 0.000 0.882 327 R CB 0.654 30.980 30.300 0.044 0.000 1.250 327 R HN 0.162 nan 8.270 nan 0.000 0.465 328 P HA 0.185 nan 4.420 nan 0.000 0.293 328 P C -0.885 176.486 177.300 0.119 0.000 1.304 328 P CA -0.368 62.759 63.100 0.046 0.000 0.767 328 P CB 0.324 32.030 31.700 0.011 0.000 1.247 329 D N -0.040 120.414 120.400 0.090 0.000 2.419 329 D HA 0.038 4.678 4.640 0.000 0.000 0.236 329 D C -0.082 176.281 176.300 0.105 0.000 1.165 329 D CA 0.583 54.626 54.000 0.072 0.000 0.882 329 D CB -0.177 40.647 40.800 0.038 0.000 1.201 329 D HN 0.236 nan 8.370 nan 0.000 0.443 330 D N -0.160 120.222 120.400 -0.030 0.000 2.455 330 D HA 0.318 4.958 4.640 0.000 0.000 0.241 330 D C 1.553 177.754 176.300 -0.165 0.000 1.138 330 D CA 0.741 54.596 54.000 -0.243 0.000 0.877 330 D CB 0.730 41.371 40.800 -0.266 0.000 1.187 330 D HN 0.573 nan 8.370 nan 0.000 0.451 331 G N 1.631 110.260 108.800 -0.284 0.000 2.184 331 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 331 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 331 G C 0.995 175.969 174.900 0.124 0.000 0.975 331 G CA 0.836 45.909 45.100 -0.044 0.000 0.642 331 G HN 0.615 nan 8.290 nan 0.000 0.536 332 S N -0.727 115.100 115.700 0.211 0.000 2.575 332 S HA 0.460 4.930 4.470 0.000 0.000 0.215 332 S C 0.886 175.543 174.600 0.095 0.000 0.966 332 S CA -0.008 58.266 58.200 0.124 0.000 0.911 332 S CB 0.117 63.374 63.200 0.095 0.000 0.780 332 S HN 0.498 nan 8.310 nan 0.000 0.514 333 I N 4.000 124.649 120.570 0.132 0.000 2.322 333 I HA 0.182 4.352 4.170 0.000 0.000 0.292 333 I C 0.855 176.992 176.117 0.033 0.000 1.060 333 I CA -0.410 60.891 61.300 0.002 0.000 1.309 333 I CB 0.950 38.843 38.000 -0.178 0.000 1.415 333 I HN 0.237 nan 8.210 nan 0.000 0.492 334 T N 2.666 117.223 114.554 0.006 0.000 2.816 334 T HA 0.755 5.106 4.350 0.000 0.000 0.282 334 T C 0.482 175.179 174.700 -0.005 0.000 0.993 334 T CA 0.040 62.144 62.100 0.007 0.000 0.994 334 T CB 1.703 70.571 68.868 0.000 0.000 1.025 334 T HN 1.045 nan 8.240 nan 0.000 0.529 335 G N 1.247 110.045 108.800 -0.004 0.000 2.610 335 G HA2 0.161 4.121 3.960 0.000 0.000 0.304 335 G HA3 0.161 4.121 3.960 0.000 0.000 0.304 335 G C -2.816 172.080 174.900 -0.007 0.000 1.309 335 G CA -0.475 44.619 45.100 -0.010 0.000 0.906 335 G HN 0.907 nan 8.290 nan 0.000 0.521 336 P HA 0.483 nan 4.420 nan 0.000 0.317 336 P C 1.339 178.633 177.300 -0.010 0.000 1.307 336 P CA 0.128 63.222 63.100 -0.010 0.000 0.749 336 P CB 0.218 31.909 31.700 -0.015 0.000 1.377 337 c N -0.280 118.315 118.600 -0.008 0.000 2.403 337 c HA -0.094 4.476 4.570 0.000 0.000 0.282 337 c C 2.217 176.293 174.090 -0.024 0.000 1.297 337 c CA 1.179 57.505 56.329 -0.005 0.000 1.785 337 c CB -1.422 41.090 42.510 0.003 0.000 1.963 337 c HN 0.625 nan 8.230 nan 0.000 0.507 338 E N 0.824 120.999 120.200 -0.041 0.000 2.481 338 E HA 0.030 4.380 4.350 0.000 0.000 0.195 338 E C 0.601 177.165 176.600 -0.060 0.000 1.047 338 E CA 0.236 56.599 56.400 -0.060 0.000 0.867 338 E CB -0.355 29.299 29.700 -0.075 0.000 0.858 338 E HN 0.453 nan 8.360 nan 0.000 0.513 339 S N 2.428 118.097 115.700 -0.052 0.000 2.560 339 S HA 0.062 4.532 4.470 0.000 0.000 0.284 339 S C 1.000 175.553 174.600 -0.079 0.000 1.327 339 S CA -0.493 57.671 58.200 -0.060 0.000 1.055 339 S CB 0.745 63.914 63.200 -0.051 0.000 0.868 339 S HN 0.192 nan 8.310 nan 0.000 0.506 340 N N 2.447 121.101 118.700 -0.077 0.000 2.039 340 N HA -0.060 4.680 4.740 0.000 0.000 0.193 340 N C 1.798 177.228 175.510 -0.133 0.000 1.044 340 N CA 1.604 54.606 53.050 -0.080 0.000 0.847 340 N CB -0.585 37.879 38.487 -0.039 0.000 1.030 340 N HN 0.706 nan 8.380 nan 0.000 0.422 341 G N -0.175 108.540 108.800 -0.142 0.000 2.789 341 G HA2 0.049 4.010 3.960 0.000 0.000 0.207 341 G HA3 0.049 4.010 3.960 0.000 0.000 0.207 341 G C 0.126 174.980 174.900 -0.076 0.000 1.153 341 G CA 0.013 45.060 45.100 -0.088 0.000 0.847 341 G HN 0.128 nan 8.290 nan 0.000 0.615 342 D N -0.252 120.087 120.400 -0.102 0.000 2.326 342 D HA 0.411 5.051 4.640 0.000 0.000 0.248 342 D C -0.043 176.203 176.300 -0.091 0.000 1.001 342 D CA -0.508 53.445 54.000 -0.078 0.000 0.961 342 D CB 1.557 42.321 40.800 -0.060 0.000 1.183 342 D HN 0.083 nan 8.370 nan 0.000 0.502 343 K N -0.153 120.207 120.400 -0.066 0.000 3.016 343 K HA -0.193 4.127 4.320 0.000 0.000 0.262 343 K C 1.105 177.656 176.600 -0.081 0.000 1.043 343 K CA 0.568 56.815 56.287 -0.066 0.000 0.761 343 K CB -1.212 31.254 32.500 -0.058 0.000 1.230 343 K HN 0.612 nan 8.250 nan 0.000 0.485 344 G N 0.469 109.221 108.800 -0.081 0.000 2.572 344 G HA2 -0.094 3.866 3.960 0.000 0.000 0.216 344 G HA3 -0.094 3.866 3.960 0.000 0.000 0.216 344 G C 0.350 175.179 174.900 -0.118 0.000 1.133 344 G CA 0.498 45.544 45.100 -0.091 0.000 0.791 344 G HN 0.438 nan 8.290 nan 0.000 0.538 345 S N -0.154 115.478 115.700 -0.113 0.000 2.562 345 S HA 0.594 5.064 4.470 0.000 0.000 0.275 345 S C 0.475 175.007 174.600 -0.114 0.000 1.281 345 S CA 0.465 58.581 58.200 -0.139 0.000 1.045 345 S CB 1.201 64.328 63.200 -0.122 0.000 0.962 345 S HN 1.712 nan 8.310 nan 0.000 0.503 346 G N 1.602 110.329 108.800 -0.121 0.000 2.757 346 G HA2 0.439 4.399 3.960 0.000 0.000 0.638 346 G HA3 0.439 4.399 3.960 0.000 0.000 0.638 346 G C -0.013 174.833 174.900 -0.090 0.000 1.344 346 G CA -0.392 44.655 45.100 -0.090 0.000 0.855 346 G HN 2.362 nan 8.290 nan 0.000 0.537 347 G N -1.595 107.170 108.800 -0.057 0.000 2.315 347 G HA2 0.638 4.598 3.960 0.000 0.000 0.294 347 G HA3 0.638 4.598 3.960 0.000 0.000 0.294 347 G C -1.489 173.414 174.900 0.005 0.000 1.300 347 G CA 0.200 45.273 45.100 -0.044 0.000 0.843 347 G HN 1.912 nan 8.290 nan 0.000 0.527 348 I N -0.326 120.246 120.570 0.003 0.000 2.841 348 I HA 0.524 4.694 4.170 0.000 0.000 0.298 348 I C -0.302 175.751 176.117 -0.108 0.000 1.304 348 I CA -0.983 60.343 61.300 0.044 0.000 1.019 348 I CB 2.177 40.222 38.000 0.074 0.000 1.282 348 I HN 0.663 nan 8.210 nan 0.000 0.432 349 K N 3.946 124.083 120.400 -0.438 0.000 2.382 349 K HA 0.496 4.816 4.320 0.000 0.000 0.275 349 K C -0.370 176.159 176.600 -0.118 0.000 1.009 349 K CA 0.018 56.029 56.287 -0.461 0.000 0.970 349 K CB 0.892 32.800 32.500 -0.986 0.000 0.934 349 K HN 0.761 nan 8.250 nan 0.000 0.479 350 G N 1.705 110.504 108.800 -0.002 0.000 2.542 350 G HA2 0.493 4.453 3.960 0.000 0.000 0.311 350 G HA3 0.493 4.453 3.960 0.000 0.000 0.311 350 G C -0.497 174.513 174.900 0.184 0.000 1.298 350 G CA -0.922 44.238 45.100 0.100 0.000 0.973 350 G HN 0.742 nan 8.290 nan 0.000 0.487 351 G N -0.528 108.395 108.800 0.206 0.000 2.441 351 G HA2 0.480 4.440 3.960 0.000 0.000 0.243 351 G HA3 0.480 4.440 3.960 0.000 0.000 0.243 351 G C -1.104 173.988 174.900 0.320 0.000 1.281 351 G CA 0.000 45.236 45.100 0.227 0.000 0.854 351 G HN 0.859 nan 8.290 nan 0.000 0.560 352 F N 2.310 122.295 119.950 0.059 0.000 2.683 352 F HA 0.526 5.053 4.527 0.000 0.000 0.333 352 F C -1.442 174.299 175.800 -0.097 0.000 1.160 352 F CA -1.127 56.827 58.000 -0.076 0.000 1.099 352 F CB 1.258 40.225 39.000 -0.055 0.000 1.344 352 F HN 0.599 nan 8.300 nan 0.000 0.534 353 V N 5.546 125.087 119.914 -0.621 0.000 3.087 353 V HA 0.536 4.656 4.120 0.000 0.000 0.306 353 V C -1.484 174.261 176.094 -0.582 0.000 1.187 353 V CA -0.547 61.411 62.300 -0.570 0.000 0.999 353 V CB 2.433 34.164 31.823 -0.154 0.000 1.049 353 V HN 0.849 nan 8.190 nan 0.000 0.431 354 H N 3.106 122.013 119.070 -0.272 0.000 2.467 354 H HA 0.525 5.082 4.556 0.001 0.000 0.331 354 H C -0.266 175.119 175.328 0.094 0.000 1.120 354 H CA -0.103 55.895 56.048 -0.082 0.000 1.270 354 H CB 1.322 31.039 29.762 -0.075 0.000 1.466 354 H HN 0.607 nan 8.280 nan 0.000 0.504 355 Q N 3.296 123.295 119.800 0.331 0.000 2.425 355 Q HA 0.273 4.613 4.340 0.000 0.000 0.254 355 Q C -0.811 175.345 176.000 0.261 0.000 1.032 355 Q CA -0.853 55.144 55.803 0.324 0.000 0.798 355 Q CB 0.403 29.465 28.738 0.539 0.000 1.210 355 Q HN 0.618 nan 8.270 nan 0.000 0.491 356 R N 3.731 124.343 120.500 0.186 0.000 2.196 356 R HA 0.371 4.711 4.340 0.000 0.000 0.340 356 R C -0.325 176.046 176.300 0.119 0.000 1.043 356 R CA 0.165 56.347 56.100 0.137 0.000 0.883 356 R CB 0.847 31.199 30.300 0.086 0.000 1.078 356 R HN 0.485 nan 8.270 nan 0.000 0.462 357 M N 0.647 120.322 119.600 0.124 0.000 2.811 357 M HA 0.360 4.840 4.480 0.000 0.000 0.303 357 M C 1.275 177.614 176.300 0.065 0.000 1.227 357 M CA -0.464 54.893 55.300 0.096 0.000 0.874 357 M CB 1.604 34.271 32.600 0.111 0.000 1.681 357 M HN 0.679 nan 8.290 nan 0.000 0.500 358 A N -0.056 122.792 122.820 0.046 0.000 1.859 358 A HA -0.112 4.208 4.320 0.000 0.000 0.217 358 A C 1.643 179.244 177.584 0.029 0.000 1.198 358 A CA 2.219 54.274 52.037 0.030 0.000 0.629 358 A CB -0.546 18.466 19.000 0.020 0.000 0.830 358 A HN 0.685 nan 8.150 nan 0.000 0.446 359 S N -1.241 114.478 115.700 0.032 0.000 2.809 359 S HA 0.368 4.838 4.470 0.000 0.000 0.248 359 S C -0.221 174.404 174.600 0.041 0.000 1.071 359 S CA -0.372 57.846 58.200 0.029 0.000 1.059 359 S CB -0.046 63.164 63.200 0.017 0.000 0.923 359 S HN 0.552 nan 8.310 nan 0.000 0.516 360 K N 1.131 121.570 120.400 0.065 0.000 2.578 360 K HA 0.508 4.828 4.320 0.000 0.000 0.269 360 K C -2.160 174.526 176.600 0.143 0.000 0.941 360 K CA -0.594 55.752 56.287 0.097 0.000 0.847 360 K CB 1.731 34.281 32.500 0.083 0.000 1.397 360 K HN 0.230 nan 8.250 nan 0.000 0.422 361 I N 1.711 122.388 120.570 0.179 0.000 2.533 361 I HA 0.541 4.711 4.170 0.000 0.000 0.290 361 I C -0.577 175.668 176.117 0.212 0.000 1.056 361 I CA -0.438 60.979 61.300 0.196 0.000 1.057 361 I CB 1.907 39.999 38.000 0.154 0.000 1.240 361 I HN 0.699 nan 8.210 nan 0.000 0.423 362 G N 6.555 115.463 108.800 0.179 0.000 2.356 362 G HA2 0.580 4.540 3.960 0.000 0.000 0.322 362 G HA3 0.580 4.540 3.960 0.000 0.000 0.322 362 G C -0.971 173.825 174.900 -0.174 0.000 1.125 362 G CA -0.678 44.285 45.100 -0.228 0.000 0.885 362 G HN 0.613 nan 8.290 nan 0.000 0.467 363 R N 1.127 121.409 120.500 -0.365 0.000 2.310 363 R HA 0.302 4.642 4.340 0.000 0.000 0.324 363 R C -1.377 174.624 176.300 -0.498 0.000 0.955 363 R CA -0.523 55.425 56.100 -0.254 0.000 0.830 363 R CB 1.851 32.159 30.300 0.014 0.000 1.154 363 R HN 0.543 nan 8.270 nan 0.000 0.458 364 W N 3.068 124.098 121.300 -0.449 0.000 2.478 364 W HA 0.418 5.078 4.660 0.000 0.000 0.318 364 W C -0.382 175.925 176.519 -0.354 0.000 1.062 364 W CA -0.237 56.880 57.345 -0.379 0.000 1.210 364 W CB 0.835 30.009 29.460 -0.477 0.000 1.325 364 W HN 0.454 nan 8.180 nan 0.000 0.496 365 Y N 0.854 121.290 120.300 0.226 0.000 2.609 365 Y HA 0.638 5.188 4.550 0.001 0.000 0.342 365 Y C 0.234 176.243 175.900 0.181 0.000 1.058 365 Y CA -1.382 56.842 58.100 0.206 0.000 1.055 365 Y CB 2.168 40.693 38.460 0.108 0.000 1.292 365 Y HN 0.306 nan 8.280 nan 0.000 0.476 366 S N 1.275 117.166 115.700 0.318 0.000 2.570 366 S HA 0.947 5.417 4.470 0.000 0.000 0.286 366 S C -1.118 173.589 174.600 0.178 0.000 1.099 366 S CA -1.006 57.340 58.200 0.243 0.000 0.913 366 S CB 2.724 66.010 63.200 0.144 0.000 1.085 366 S HN 0.889 nan 8.310 nan 0.000 0.480 367 R N -0.498 120.108 120.500 0.177 0.000 2.710 367 R HA 0.625 4.966 4.340 0.000 0.000 0.270 367 R C -0.615 175.750 176.300 0.107 0.000 1.021 367 R CA -0.732 55.421 56.100 0.089 0.000 0.889 367 R CB 0.511 30.790 30.300 -0.036 0.000 1.243 367 R HN 0.760 nan 8.270 nan 0.000 0.464 368 T N -0.332 114.261 114.554 0.066 0.000 2.855 368 T HA 0.044 4.394 4.350 0.000 0.000 0.322 368 T C 1.000 175.739 174.700 0.065 0.000 1.088 368 T CA -0.361 61.773 62.100 0.057 0.000 1.104 368 T CB 0.462 69.340 68.868 0.017 0.000 0.996 368 T HN 0.581 nan 8.240 nan 0.000 0.549 369 M N 1.339 120.974 119.600 0.058 0.000 2.193 369 M HA 0.191 4.671 4.480 0.000 0.000 0.265 369 M C 1.476 177.798 176.300 0.038 0.000 1.071 369 M CA 0.815 56.149 55.300 0.058 0.000 1.140 369 M CB -0.667 31.960 32.600 0.043 0.000 1.369 369 M HN 0.815 nan 8.290 nan 0.000 0.423 370 S N 0.043 115.755 115.700 0.021 0.000 2.565 370 S HA 0.117 4.588 4.470 0.000 0.000 0.276 370 S C 1.032 175.631 174.600 -0.002 0.000 1.326 370 S CA -0.287 57.917 58.200 0.006 0.000 1.045 370 S CB 0.661 63.858 63.200 -0.006 0.000 0.918 370 S HN 0.333 nan 8.310 nan 0.000 0.505 371 K N 2.375 122.773 120.400 -0.003 0.000 2.366 371 K HA 0.016 4.337 4.320 0.000 0.000 0.198 371 K C 1.070 177.658 176.600 -0.021 0.000 1.044 371 K CA 1.015 57.299 56.287 -0.006 0.000 0.973 371 K CB 0.060 32.562 32.500 0.003 0.000 0.767 371 K HN 0.576 nan 8.250 nan 0.000 0.475 372 T N -0.281 114.255 114.554 -0.030 0.000 2.964 372 T HA 0.137 4.487 4.350 0.000 0.000 0.250 372 T C 0.132 174.792 174.700 -0.067 0.000 0.982 372 T CA 0.119 62.193 62.100 -0.043 0.000 0.959 372 T CB 0.737 69.585 68.868 -0.033 0.000 1.141 372 T HN -0.034 nan 8.240 nan 0.000 0.494 373 K N 1.240 121.599 120.400 -0.067 0.000 2.295 373 K HA 0.523 4.844 4.320 0.000 0.000 0.239 373 K C -0.521 175.999 176.600 -0.134 0.000 0.991 373 K CA -0.846 55.381 56.287 -0.100 0.000 0.845 373 K CB 1.870 34.334 32.500 -0.061 0.000 1.197 373 K HN -0.116 nan 8.250 nan 0.000 0.441 374 R N 1.638 121.995 120.500 -0.238 0.000 4.496 374 R HA 0.234 4.574 4.340 0.000 0.000 0.211 374 R C -0.470 175.771 176.300 -0.097 0.000 1.738 374 R CA -0.035 55.866 56.100 -0.332 0.000 1.528 374 R CB 0.012 29.726 30.300 -0.978 0.000 1.414 374 R HN 0.211 nan 8.270 nan 0.000 0.812 375 M N 0.543 120.132 119.600 -0.019 0.000 2.327 375 M HA 0.395 4.875 4.480 0.000 0.000 0.298 375 M C 0.374 176.702 176.300 0.047 0.000 1.065 375 M CA -0.605 54.721 55.300 0.044 0.000 0.916 375 M CB 1.672 34.291 32.600 0.031 0.000 1.630 375 M HN 0.545 nan 8.290 nan 0.000 0.442 376 G N 2.776 111.615 108.800 0.065 0.000 2.814 376 G HA2 0.006 3.966 3.960 0.000 0.000 0.677 376 G HA3 0.006 3.966 3.960 0.000 0.000 0.677 376 G C -1.252 173.686 174.900 0.063 0.000 1.429 376 G CA -0.658 44.474 45.100 0.054 0.000 0.868 376 G HN 0.751 nan 8.290 nan 0.000 0.553 377 M N 0.845 120.472 119.600 0.045 0.000 2.265 377 M HA 0.621 5.102 4.480 0.000 0.000 0.262 377 M C 0.068 176.374 176.300 0.009 0.000 1.026 377 M CA 0.510 55.838 55.300 0.048 0.000 0.987 377 M CB 1.548 34.175 32.600 0.045 0.000 1.937 377 M HN 1.764 nan 8.290 nan 0.000 0.481 378 G N 3.105 111.951 108.800 0.076 0.000 2.410 378 G HA2 0.644 4.604 3.960 0.000 0.000 0.330 378 G HA3 0.644 4.604 3.960 0.000 0.000 0.330 378 G C -1.889 173.025 174.900 0.023 0.000 1.142 378 G CA -0.619 44.481 45.100 -0.000 0.000 0.902 378 G HN 0.735 nan 8.290 nan 0.000 0.491 379 L N 0.990 122.112 121.223 -0.169 0.000 2.309 379 L HA 0.727 5.068 4.340 0.000 0.000 0.282 379 L C -1.280 175.466 176.870 -0.207 0.000 1.036 379 L CA -0.853 53.946 54.840 -0.069 0.000 0.806 379 L CB 0.892 42.886 42.059 -0.109 0.000 1.220 379 L HN 0.533 nan 8.230 nan 0.000 0.429 380 Y N 3.324 123.653 120.300 0.049 0.000 2.576 380 Y HA 0.769 5.319 4.550 0.000 0.000 0.346 380 Y C -0.627 175.227 175.900 -0.076 0.000 1.018 380 Y CA -0.913 57.187 58.100 -0.001 0.000 1.050 380 Y CB 2.320 40.778 38.460 -0.004 0.000 1.280 380 Y HN 0.415 nan 8.280 nan 0.000 0.474 381 V N 2.092 121.930 119.914 -0.127 0.000 3.012 381 V HA 0.692 4.812 4.120 0.000 0.000 0.307 381 V C -1.793 174.066 176.094 -0.392 0.000 1.166 381 V CA -0.747 61.206 62.300 -0.579 0.000 0.974 381 V CB 2.244 33.190 31.823 -1.462 0.000 1.040 381 V HN 0.798 nan 8.190 nan 0.000 0.428 382 K N 4.014 124.139 120.400 -0.459 0.000 2.501 382 K HA 0.605 4.925 4.320 0.000 0.000 0.252 382 K C -2.219 174.124 176.600 -0.429 0.000 0.934 382 K CA -0.522 55.589 56.287 -0.295 0.000 0.797 382 K CB 1.877 34.322 32.500 -0.091 0.000 1.270 382 K HN 0.643 nan 8.250 nan 0.000 0.431 383 Y N 3.334 123.574 120.300 -0.099 0.000 2.328 383 Y HA 0.249 4.799 4.550 0.000 0.000 0.337 383 Y C 0.353 176.238 175.900 -0.025 0.000 1.008 383 Y CA 0.142 58.207 58.100 -0.059 0.000 1.129 383 Y CB 1.019 39.447 38.460 -0.054 0.000 1.185 383 Y HN 0.806 nan 8.280 nan 0.000 0.476 384 D N 0.740 121.217 120.400 0.128 0.000 3.582 384 D HA -0.165 4.476 4.640 0.000 0.000 0.258 384 D C 0.644 176.958 176.300 0.023 0.000 1.930 384 D CA 1.732 55.776 54.000 0.074 0.000 1.144 384 D CB -0.743 40.102 40.800 0.075 0.000 0.858 384 D HN 1.073 nan 8.370 nan 0.000 1.045 385 G N 0.056 108.859 108.800 0.006 0.000 2.741 385 G HA2 0.072 4.032 3.960 0.000 0.000 0.222 385 G HA3 0.072 4.032 3.960 0.000 0.000 0.222 385 G C -1.002 173.861 174.900 -0.062 0.000 1.364 385 G CA 0.604 45.689 45.100 -0.024 0.000 0.866 385 G HN 0.895 nan 8.290 nan 0.000 0.555 386 D N -0.092 120.254 120.400 -0.091 0.000 2.542 386 D HA 0.605 5.245 4.640 0.000 0.000 0.252 386 D C -1.345 174.834 176.300 -0.202 0.000 1.222 386 D CA -2.081 51.823 54.000 -0.161 0.000 0.895 386 D CB 1.784 42.529 40.800 -0.091 0.000 1.207 386 D HN 0.017 nan 8.370 nan 0.000 0.558 387 P HA -0.016 nan 4.420 nan 0.000 0.225 387 P C 1.003 178.147 177.300 -0.259 0.000 1.148 387 P CA 0.514 63.338 63.100 -0.460 0.000 0.779 387 P CB 0.137 31.220 31.700 -1.028 0.000 0.780 388 W N 0.049 121.177 121.300 -0.287 0.000 2.467 388 W HA 0.045 4.705 4.660 0.000 0.000 0.275 388 W C 1.836 178.293 176.519 -0.103 0.000 1.239 388 W CA 1.861 59.111 57.345 -0.157 0.000 1.266 388 W CB -1.665 27.746 29.460 -0.082 0.000 1.112 388 W HN 0.149 nan 8.180 nan 0.000 0.576 389 T N -4.606 110.019 114.554 0.118 0.000 2.975 389 T HA 0.112 4.462 4.350 0.000 0.000 0.261 389 T C -0.216 174.489 174.700 0.009 0.000 0.984 389 T CA -0.189 61.948 62.100 0.061 0.000 0.911 389 T CB 0.042 68.951 68.868 0.067 0.000 1.127 389 T HN -0.332 nan 8.240 nan 0.000 0.514 390 D N 2.743 123.128 120.400 -0.024 0.000 2.336 390 D HA 0.340 4.980 4.640 0.000 0.000 0.249 390 D C 1.162 177.429 176.300 -0.054 0.000 1.213 390 D CA 0.090 54.064 54.000 -0.044 0.000 0.870 390 D CB 1.418 42.178 40.800 -0.067 0.000 1.076 390 D HN 0.386 nan 8.370 nan 0.000 0.483 391 S N 1.421 117.096 115.700 -0.041 0.000 2.548 391 S HA -0.006 4.464 4.470 0.000 0.000 0.215 391 S C 0.561 175.119 174.600 -0.069 0.000 0.976 391 S CA -0.463 57.709 58.200 -0.046 0.000 0.908 391 S CB 0.156 63.342 63.200 -0.024 0.000 0.781 391 S HN 0.275 nan 8.310 nan 0.000 0.519 392 D N 3.073 123.435 120.400 -0.065 0.000 2.506 392 D HA 0.347 4.987 4.640 0.000 0.000 0.234 392 D C 0.409 176.650 176.300 -0.098 0.000 1.143 392 D CA 0.605 54.564 54.000 -0.067 0.000 0.871 392 D CB 0.746 41.516 40.800 -0.050 0.000 1.190 392 D HN 0.492 nan 8.370 nan 0.000 0.459 393 A N 2.431 125.193 122.820 -0.097 0.000 2.462 393 A HA 0.167 4.487 4.320 0.000 0.000 0.243 393 A C -0.025 177.506 177.584 -0.088 0.000 1.076 393 A CA -0.442 51.526 52.037 -0.116 0.000 0.773 393 A CB 0.175 19.121 19.000 -0.090 0.000 1.010 393 A HN 0.407 nan 8.150 nan 0.000 0.493 394 L N 1.756 122.915 121.223 -0.108 0.000 2.453 394 L HA 0.331 4.671 4.340 0.000 0.000 0.272 394 L C 1.073 177.985 176.870 0.070 0.000 1.182 394 L CA 0.529 55.343 54.840 -0.044 0.000 0.858 394 L CB 0.332 42.335 42.059 -0.094 0.000 1.120 394 L HN 0.777 nan 8.230 nan 0.000 0.474 395 A N 4.304 127.145 122.820 0.035 0.000 2.454 395 A HA 0.336 4.657 4.320 0.000 0.000 0.260 395 A C -0.259 177.336 177.584 0.018 0.000 1.106 395 A CA -0.432 51.618 52.037 0.022 0.000 0.780 395 A CB -0.146 18.841 19.000 -0.021 0.000 1.044 395 A HN 0.622 nan 8.150 nan 0.000 0.498 396 L N 3.792 124.984 121.223 -0.051 0.000 2.361 396 L HA 0.312 4.652 4.340 0.000 0.000 0.278 396 L C 1.231 177.954 176.870 -0.244 0.000 1.113 396 L CA 1.095 55.715 54.840 -0.368 0.000 0.849 396 L CB 0.833 42.705 42.059 -0.312 0.000 1.155 396 L HN 0.725 nan 8.230 nan 0.000 0.452 397 S N 3.237 118.777 115.700 -0.267 0.000 2.452 397 S HA 0.533 5.003 4.470 0.000 0.000 0.225 397 S C 0.595 175.166 174.600 -0.047 0.000 1.057 397 S CA 0.432 58.593 58.200 -0.064 0.000 0.949 397 S CB -0.105 63.155 63.200 0.099 0.000 0.836 397 S HN 1.031 nan 8.310 nan 0.000 0.518 398 G N -0.123 108.601 108.800 -0.127 0.000 2.523 398 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 398 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 398 G C -1.860 172.963 174.900 -0.129 0.000 1.450 398 G CA -0.497 44.553 45.100 -0.083 0.000 0.790 398 G HN 0.229 nan 8.290 nan 0.000 0.496 399 V N 1.948 121.820 119.914 -0.071 0.000 2.368 399 V HA 0.224 4.344 4.120 0.000 0.000 0.266 399 V C 1.204 177.243 176.094 -0.091 0.000 1.045 399 V CA 0.009 62.266 62.300 -0.071 0.000 0.899 399 V CB 0.882 32.692 31.823 -0.022 0.000 1.006 399 V HN 0.780 nan 8.190 nan 0.000 0.470 400 M N 4.003 123.482 119.600 -0.202 0.000 2.334 400 M HA 0.136 4.617 4.480 0.000 0.000 0.266 400 M C -0.034 176.217 176.300 -0.082 0.000 1.082 400 M CA 1.130 56.211 55.300 -0.365 0.000 1.141 400 M CB 0.453 32.600 32.600 -0.754 0.000 1.380 400 M HN 0.446 nan 8.290 nan 0.000 0.440 401 V N 0.649 120.539 119.914 -0.040 0.000 2.612 401 V HA 0.205 4.325 4.120 0.000 0.000 0.301 401 V C -0.100 176.000 176.094 0.011 0.000 1.059 401 V CA -1.178 61.131 62.300 0.015 0.000 0.886 401 V CB 1.706 33.556 31.823 0.044 0.000 1.007 401 V HN 0.366 nan 8.190 nan 0.000 0.426 402 S N 4.545 120.249 115.700 0.006 0.000 2.576 402 S HA 0.184 4.654 4.470 0.000 0.000 0.272 402 S C 1.190 175.802 174.600 0.019 0.000 1.352 402 S CA -0.038 58.167 58.200 0.008 0.000 1.021 402 S CB 0.666 63.865 63.200 -0.002 0.000 0.887 402 S HN 0.780 nan 8.310 nan 0.000 0.542 403 M N 0.934 120.546 119.600 0.020 0.000 2.337 403 M HA -0.098 4.383 4.480 0.000 0.000 0.261 403 M C 1.303 177.619 176.300 0.025 0.000 1.067 403 M CA 1.733 57.047 55.300 0.024 0.000 1.074 403 M CB -0.865 31.747 32.600 0.020 0.000 1.395 403 M HN 0.849 nan 8.290 nan 0.000 0.431 404 E N -0.012 120.200 120.200 0.020 0.000 2.478 404 E HA 0.060 4.410 4.350 0.000 0.000 0.194 404 E C -0.020 176.596 176.600 0.027 0.000 1.045 404 E CA 0.301 56.713 56.400 0.020 0.000 0.868 404 E CB 0.143 29.849 29.700 0.011 0.000 0.885 404 E HN 0.437 nan 8.360 nan 0.000 0.505 405 E N 0.699 120.919 120.200 0.034 0.000 2.235 405 E HA 0.295 4.645 4.350 0.000 0.000 0.265 405 E C -2.466 174.181 176.600 0.079 0.000 0.940 405 E CA -2.514 53.912 56.400 0.043 0.000 0.819 405 E CB 1.340 31.058 29.700 0.031 0.000 1.206 405 E HN -0.090 nan 8.360 nan 0.000 0.409 406 P HA 0.226 nan 4.420 nan 0.000 0.280 406 P C -0.467 176.992 177.300 0.264 0.000 1.244 406 P CA -0.425 62.804 63.100 0.215 0.000 0.784 406 P CB 0.806 32.613 31.700 0.178 0.000 0.913 407 G N 2.359 111.368 108.800 0.348 0.000 2.990 407 G HA2 0.411 4.371 3.960 0.000 0.000 0.300 407 G HA3 0.411 4.371 3.960 0.000 0.000 0.300 407 G C -0.945 174.174 174.900 0.364 0.000 1.498 407 G CA -0.385 44.891 45.100 0.294 0.000 1.074 407 G HN 0.334 nan 8.290 nan 0.000 0.542 408 W N 0.883 122.246 121.300 0.105 0.000 2.055 408 W HA 0.520 5.180 4.660 0.001 0.000 0.644 408 W C 0.365 177.075 176.519 0.319 0.000 1.508 408 W CA -0.818 56.624 57.345 0.162 0.000 0.956 408 W CB -0.594 28.907 29.460 0.067 0.000 3.478 408 W HN 0.304 nan 8.180 nan 0.000 0.744 409 Y N 1.633 122.189 120.300 0.428 0.000 2.652 409 Y HA 0.247 4.797 4.550 0.000 0.000 0.344 409 Y C 0.764 176.868 175.900 0.339 0.000 1.254 409 Y CA -0.565 57.741 58.100 0.343 0.000 1.480 409 Y CB -0.369 38.310 38.460 0.365 0.000 1.345 409 Y HN 0.052 nan 8.280 nan 0.000 0.617 410 S N 2.550 118.509 115.700 0.432 0.000 2.556 410 S HA 0.874 5.345 4.470 0.000 0.000 0.271 410 S C -1.238 173.576 174.600 0.355 0.000 1.135 410 S CA -0.944 57.432 58.200 0.294 0.000 0.858 410 S CB 2.076 65.376 63.200 0.167 0.000 1.114 410 S HN 0.530 nan 8.310 nan 0.000 0.468 411 F N -1.352 118.767 119.950 0.282 0.000 2.686 411 F HA 0.950 5.478 4.527 0.000 0.000 0.311 411 F C -0.187 175.802 175.800 0.315 0.000 1.128 411 F CA -0.922 57.245 58.000 0.280 0.000 0.946 411 F CB 0.915 40.103 39.000 0.314 0.000 1.336 411 F HN 0.893 nan 8.300 nan 0.000 0.457 412 G N 0.517 109.629 108.800 0.521 0.000 2.432 412 G HA2 0.751 4.712 3.960 0.000 0.000 0.331 412 G HA3 0.751 4.712 3.960 0.000 0.000 0.331 412 G C -1.826 173.422 174.900 0.581 0.000 1.170 412 G CA -0.901 44.411 45.100 0.355 0.000 0.943 412 G HN 1.174 nan 8.290 nan 0.000 0.483 413 F N -1.587 118.521 119.950 0.264 0.000 2.817 413 F HA 0.757 5.284 4.527 0.000 0.000 0.317 413 F C -1.131 174.769 175.800 0.167 0.000 1.168 413 F CA -1.350 56.804 58.000 0.255 0.000 0.911 413 F CB 1.405 40.620 39.000 0.359 0.000 1.337 413 F HN 0.434 nan 8.300 nan 0.000 0.464 414 E N 1.888 122.246 120.200 0.264 0.000 2.256 414 E HA 0.550 4.900 4.350 0.000 0.000 0.268 414 E C -1.287 175.446 176.600 0.222 0.000 0.877 414 E CA -0.787 55.676 56.400 0.105 0.000 0.757 414 E CB 3.128 32.897 29.700 0.115 0.000 1.183 414 E HN 0.542 nan 8.360 nan 0.000 0.418 415 I N 2.160 122.804 120.570 0.125 0.000 2.396 415 I HA 0.243 4.413 4.170 0.000 0.000 0.292 415 I C -0.021 176.142 176.117 0.076 0.000 0.999 415 I CA -0.891 60.498 61.300 0.149 0.000 1.310 415 I CB 0.788 38.861 38.000 0.123 0.000 1.404 415 I HN 0.119 nan 8.210 nan 0.000 0.496 416 K N 4.259 124.702 120.400 0.073 0.000 2.257 416 K HA 0.208 4.528 4.320 0.000 0.000 0.270 416 K C -0.454 176.162 176.600 0.025 0.000 1.098 416 K CA -0.348 55.964 56.287 0.042 0.000 0.943 416 K CB -0.021 32.499 32.500 0.034 0.000 1.316 416 K HN 0.376 nan 8.250 nan 0.000 0.447 417 D N 1.347 121.756 120.400 0.014 0.000 2.384 417 D HA 0.072 4.712 4.640 0.000 0.000 0.244 417 D C 0.889 177.193 176.300 0.007 0.000 1.251 417 D CA 0.002 54.005 54.000 0.006 0.000 0.961 417 D CB 0.950 41.748 40.800 -0.004 0.000 1.116 417 D HN 0.237 nan 8.370 nan 0.000 0.484 418 K N -0.257 120.145 120.400 0.003 0.000 2.113 418 K HA -0.145 4.175 4.320 0.000 0.000 0.208 418 K C 0.989 177.592 176.600 0.005 0.000 1.047 418 K CA 1.474 57.763 56.287 0.003 0.000 0.928 418 K CB 0.110 32.610 32.500 0.001 0.000 0.716 418 K HN 0.322 nan 8.250 nan 0.000 0.446 419 K N -1.290 119.112 120.400 0.004 0.000 2.554 419 K HA 0.113 4.434 4.320 0.000 0.000 0.211 419 K C -0.327 176.277 176.600 0.006 0.000 1.226 419 K CA -0.049 56.241 56.287 0.005 0.000 1.025 419 K CB 1.217 33.718 32.500 0.002 0.000 1.021 419 K HN 0.230 nan 8.250 nan 0.000 0.600 420 c N -0.981 117.624 118.600 0.007 0.000 3.288 420 c HA 0.582 5.152 4.570 0.000 0.000 0.318 420 c C -1.694 172.401 174.090 0.009 0.000 1.356 420 c CA -1.240 55.094 56.329 0.009 0.000 1.359 420 c CB 1.538 44.052 42.510 0.006 0.000 1.688 420 c HN 0.016 nan 8.230 nan 0.000 0.467 421 D N 0.880 121.287 120.400 0.013 0.000 2.192 421 D HA 0.583 5.224 4.640 0.000 0.000 0.246 421 D C -0.635 175.657 176.300 -0.014 0.000 1.042 421 D CA -0.169 53.840 54.000 0.014 0.000 0.847 421 D CB 2.068 42.889 40.800 0.035 0.000 1.186 421 D HN 0.533 nan 8.370 nan 0.000 0.461 422 V N 4.326 124.215 119.914 -0.041 0.000 2.328 422 V HA 0.302 4.422 4.120 0.000 0.000 0.278 422 V C -2.105 173.875 176.094 -0.189 0.000 1.021 422 V CA -1.575 60.653 62.300 -0.120 0.000 0.838 422 V CB 1.414 33.156 31.823 -0.136 0.000 0.999 422 V HN 0.390 nan 8.190 nan 0.000 0.447 423 P HA 0.330 nan 4.420 nan 0.000 0.275 423 P C -0.782 176.219 177.300 -0.498 0.000 1.227 423 P CA -0.168 62.783 63.100 -0.249 0.000 0.781 423 P CB 1.020 32.663 31.700 -0.095 0.000 0.906 424 c N 3.193 121.488 118.600 -0.508 0.000 3.086 424 c HA 0.571 5.141 4.570 0.000 0.000 0.311 424 c C -0.328 173.565 174.090 -0.328 0.000 1.260 424 c CA -0.524 55.437 56.329 -0.613 0.000 1.426 424 c CB 1.705 43.480 42.510 -1.225 0.000 1.826 424 c HN 0.444 nan 8.230 nan 0.000 0.474 425 I N 2.067 122.633 120.570 -0.007 0.000 2.474 425 I HA 0.617 4.788 4.170 0.000 0.000 0.294 425 I C 0.500 176.607 176.117 -0.017 0.000 1.005 425 I CA 0.291 61.597 61.300 0.011 0.000 1.113 425 I CB 1.463 39.508 38.000 0.073 0.000 1.289 425 I HN 0.904 nan 8.210 nan 0.000 0.436 426 G N 6.014 114.566 108.800 -0.414 0.000 2.453 426 G HA2 0.815 4.775 3.960 0.000 0.000 0.323 426 G HA3 0.815 4.775 3.960 0.000 0.000 0.323 426 G C -1.050 173.498 174.900 -0.585 0.000 1.198 426 G CA -0.445 44.276 45.100 -0.631 0.000 0.959 426 G HN 0.455 nan 8.290 nan 0.000 0.482 427 I N 0.639 121.160 120.570 -0.082 0.000 2.500 427 I HA 0.226 4.396 4.170 0.000 0.000 0.286 427 I C -0.053 176.208 176.117 0.241 0.000 1.063 427 I CA -0.602 60.765 61.300 0.112 0.000 1.062 427 I CB 2.412 40.491 38.000 0.132 0.000 1.223 427 I HN 0.537 nan 8.210 nan 0.000 0.435 428 E N 7.552 127.962 120.200 0.350 0.000 2.324 428 E HA 0.274 4.624 4.350 0.000 0.000 0.271 428 E C -0.977 175.728 176.600 0.174 0.000 1.028 428 E CA -0.084 56.491 56.400 0.293 0.000 0.890 428 E CB 0.717 30.629 29.700 0.354 0.000 1.004 428 E HN 0.527 nan 8.360 nan 0.000 0.431 429 M N 5.217 124.827 119.600 0.017 0.000 1.987 429 M HA 0.220 4.701 4.480 0.000 0.000 0.298 429 M C -1.080 174.955 176.300 -0.441 0.000 0.892 429 M CA -0.741 54.500 55.300 -0.098 0.000 0.885 429 M CB 1.624 34.197 32.600 -0.044 0.000 1.469 429 M HN 0.206 nan 8.290 nan 0.000 0.389 430 V N 2.962 122.457 119.914 -0.698 0.000 2.555 430 V HA 0.098 4.218 4.120 0.000 0.000 0.286 430 V C 0.480 176.025 176.094 -0.915 0.000 1.044 430 V CA -0.366 61.300 62.300 -1.056 0.000 1.026 430 V CB 0.464 31.128 31.823 -1.932 0.000 0.981 430 V HN 0.590 nan 8.190 nan 0.000 0.480 431 H N 3.191 121.917 119.070 -0.574 0.000 2.969 431 H HA 0.245 4.801 4.556 0.000 0.000 0.269 431 H C -0.591 174.305 175.328 -0.720 0.000 1.223 431 H CA -0.448 55.270 56.048 -0.550 0.000 1.400 431 H CB 0.452 29.887 29.762 -0.545 0.000 1.500 431 H HN 0.585 nan 8.280 nan 0.000 0.486 432 D N 2.074 122.229 120.400 -0.408 0.000 2.349 432 D HA 0.241 4.881 4.640 0.000 0.000 0.232 432 D C 0.844 177.058 176.300 -0.144 0.000 1.071 432 D CA -0.604 53.261 54.000 -0.225 0.000 0.832 432 D CB 0.968 41.799 40.800 0.053 0.000 1.086 432 D HN 0.695 nan 8.370 nan 0.000 0.504 433 G N 2.120 110.809 108.800 -0.185 0.000 3.969 433 G HA2 0.543 4.504 3.960 0.000 0.000 0.291 433 G HA3 0.543 4.504 3.960 0.000 0.000 0.291 433 G C 0.643 175.487 174.900 -0.093 0.000 1.016 433 G CA 0.088 45.090 45.100 -0.165 0.000 0.819 433 G HN 0.879 nan 8.290 nan 0.000 0.493 434 G N 1.025 109.808 108.800 -0.029 0.000 2.728 434 G HA2 -0.171 3.789 3.960 0.000 0.000 0.294 434 G HA3 -0.171 3.789 3.960 0.000 0.000 0.294 434 G C 0.730 175.598 174.900 -0.053 0.000 1.342 434 G CA 0.020 45.103 45.100 -0.028 0.000 0.866 434 G HN 0.805 nan 8.290 nan 0.000 0.534 435 K N -0.491 119.881 120.400 -0.047 0.000 2.459 435 K HA 0.205 4.526 4.320 0.000 0.000 0.193 435 K C 1.133 177.727 176.600 -0.010 0.000 1.030 435 K CA 1.452 57.711 56.287 -0.047 0.000 1.026 435 K CB 0.295 32.769 32.500 -0.043 0.000 0.809 435 K HN 0.333 nan 8.250 nan 0.000 0.504 436 E N 1.059 121.254 120.200 -0.007 0.000 2.489 436 E HA 0.038 4.388 4.350 0.000 0.000 0.193 436 E C 0.217 176.849 176.600 0.053 0.000 1.057 436 E CA 0.352 56.766 56.400 0.024 0.000 0.866 436 E CB 0.750 30.459 29.700 0.015 0.000 0.916 436 E HN 0.325 nan 8.360 nan 0.000 0.500 437 T N -0.856 113.703 114.554 0.008 0.000 2.647 437 T HA 0.338 4.688 4.350 0.000 0.000 0.295 437 T C -1.164 173.464 174.700 -0.120 0.000 1.126 437 T CA -0.969 61.128 62.100 -0.006 0.000 1.040 437 T CB 0.550 69.338 68.868 -0.134 0.000 1.472 437 T HN 0.168 nan 8.240 nan 0.000 0.500 438 W N 1.598 122.627 121.300 -0.451 0.000 2.126 438 W HA 0.461 5.121 4.660 0.001 0.000 0.346 438 W C -0.499 175.886 176.519 -0.224 0.000 1.279 438 W CA -0.397 56.623 57.345 -0.542 0.000 1.259 438 W CB -0.329 28.486 29.460 -1.073 0.000 1.133 438 W HN 0.628 nan 8.180 nan 0.000 0.592 439 H N 1.372 120.410 119.070 -0.054 0.000 3.078 439 H HA 0.328 4.884 4.556 0.000 0.000 0.319 439 H C -1.203 174.135 175.328 0.016 0.000 0.995 439 H CA 0.057 56.016 56.048 -0.148 0.000 1.417 439 H CB 1.900 31.566 29.762 -0.159 0.000 1.598 439 H HN 0.528 nan 8.280 nan 0.000 0.515 440 S N 2.825 118.436 115.700 -0.147 0.000 2.973 440 S HA 0.897 5.367 4.470 0.000 0.000 0.317 440 S C -1.637 172.910 174.600 -0.088 0.000 1.196 440 S CA 0.074 58.283 58.200 0.016 0.000 0.894 440 S CB 1.724 65.029 63.200 0.174 0.000 1.292 440 S HN 0.803 nan 8.310 nan 0.000 0.614 441 A N 0.122 123.011 122.820 0.115 0.000 2.589 441 A HA 0.851 5.171 4.320 0.000 0.000 0.296 441 A C -0.479 177.201 177.584 0.160 0.000 1.062 441 A CA -0.050 51.932 52.037 -0.091 0.000 0.686 441 A CB 0.885 19.803 19.000 -0.136 0.000 1.282 441 A HN 1.369 nan 8.150 nan 0.000 0.404 442 A N 0.401 123.240 122.820 0.031 0.000 2.246 442 A HA 0.873 5.193 4.320 0.000 0.000 0.291 442 A C 0.131 177.804 177.584 0.148 0.000 1.103 442 A CA -0.222 51.916 52.037 0.169 0.000 0.844 442 A CB 0.503 19.597 19.000 0.157 0.000 1.136 442 A HN 1.096 nan 8.150 nan 0.000 0.500 443 T N 0.756 115.416 114.554 0.177 0.000 2.949 443 T HA 0.596 4.946 4.350 0.000 0.000 0.300 443 T C -0.446 174.327 174.700 0.122 0.000 0.988 443 T CA 0.160 62.375 62.100 0.193 0.000 0.993 443 T CB 1.201 70.210 68.868 0.236 0.000 0.984 443 T HN 1.103 nan 8.240 nan 0.000 0.442 444 A N 3.599 126.504 122.820 0.142 0.000 2.305 444 A HA 0.857 5.178 4.320 0.000 0.000 0.322 444 A C -0.561 177.118 177.584 0.159 0.000 1.187 444 A CA -0.590 51.527 52.037 0.134 0.000 0.825 444 A CB 0.222 19.339 19.000 0.196 0.000 1.164 444 A HN 0.771 nan 8.150 nan 0.000 0.498 445 I N 1.788 122.410 120.570 0.086 0.000 2.406 445 I HA 0.368 4.538 4.170 0.000 0.000 0.290 445 I C -1.120 174.981 176.117 -0.027 0.000 0.999 445 I CA 0.012 61.386 61.300 0.123 0.000 1.124 445 I CB 1.374 39.466 38.000 0.153 0.000 1.289 445 I HN 0.597 nan 8.210 nan 0.000 0.441 446 Y N 4.453 124.785 120.300 0.053 0.000 2.364 446 Y HA 0.637 5.187 4.550 0.001 0.000 0.340 446 Y C -0.183 175.643 175.900 -0.124 0.000 0.975 446 Y CA -0.400 57.725 58.100 0.042 0.000 1.089 446 Y CB 1.806 40.358 38.460 0.153 0.000 1.192 446 Y HN 0.494 nan 8.280 nan 0.000 0.454 447 c N 3.165 121.613 118.600 -0.254 0.000 2.802 447 c HA 0.427 4.997 4.570 0.000 0.000 0.307 447 c C -0.433 172.974 174.090 -1.138 0.000 1.222 447 c CA -1.243 54.635 56.329 -0.752 0.000 1.580 447 c CB 1.656 43.891 42.510 -0.457 0.000 2.119 447 c HN 0.748 nan 8.230 nan 0.000 0.479 448 L N 4.076 124.320 121.223 -1.631 0.000 2.562 448 L HA 0.398 4.738 4.340 0.000 0.000 0.271 448 L C -0.000 176.589 176.870 -0.469 0.000 1.167 448 L CA 1.208 55.409 54.840 -1.064 0.000 0.917 448 L CB -0.200 41.397 42.059 -0.769 0.000 1.187 448 L HN 0.781 nan 8.230 nan 0.000 0.482 449 M N 4.765 124.201 119.600 -0.273 0.000 2.255 449 M HA 0.677 5.157 4.480 0.000 0.000 0.275 449 M C 0.099 176.365 176.300 -0.056 0.000 1.050 449 M CA -0.072 55.143 55.300 -0.142 0.000 0.978 449 M CB 1.320 33.838 32.600 -0.137 0.000 1.761 449 M HN 0.745 nan 8.290 nan 0.000 0.479 450 G N 2.967 111.750 108.800 -0.029 0.000 2.598 450 G HA2 -0.149 3.811 3.960 0.000 0.000 0.244 450 G HA3 -0.149 3.811 3.960 0.000 0.000 0.244 450 G C -0.506 174.415 174.900 0.035 0.000 1.302 450 G CA 0.042 45.144 45.100 0.002 0.000 0.903 450 G HN 1.766 nan 8.290 nan 0.000 0.575 451 S N -1.121 114.605 115.700 0.043 0.000 2.751 451 S HA 1.041 5.511 4.470 0.000 0.000 0.310 451 S C 0.876 175.517 174.600 0.069 0.000 1.128 451 S CA 0.686 58.926 58.200 0.066 0.000 0.931 451 S CB 1.684 64.915 63.200 0.051 0.000 1.177 451 S HN 3.051 nan 8.310 nan 0.000 0.530 452 G N 0.238 109.086 108.800 0.081 0.000 2.445 452 G HA2 0.103 4.063 3.960 0.000 0.000 0.212 452 G HA3 0.103 4.063 3.960 0.000 0.000 0.212 452 G C -1.427 173.536 174.900 0.104 0.000 1.217 452 G CA -0.123 45.023 45.100 0.076 0.000 1.002 452 G HN 1.235 nan 8.290 nan 0.000 0.574 453 Q N -0.236 119.620 119.800 0.094 0.000 2.348 453 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 453 Q C -0.041 176.033 176.000 0.123 0.000 1.067 453 Q CA -1.065 54.806 55.803 0.112 0.000 0.839 453 Q CB 2.514 31.303 28.738 0.085 0.000 1.354 453 Q HN 1.260 nan 8.270 nan 0.000 0.447 454 L N 2.147 123.460 121.223 0.150 0.000 2.559 454 L HA -0.116 4.224 4.340 0.000 0.000 0.274 454 L C 0.055 177.024 176.870 0.163 0.000 1.205 454 L CA -0.081 54.864 54.840 0.175 0.000 0.907 454 L CB 0.275 42.441 42.059 0.178 0.000 1.153 454 L HN 0.611 nan 8.230 nan 0.000 0.490 455 L N 5.288 126.624 121.223 0.187 0.000 2.316 455 L HA 0.212 4.552 4.340 0.000 0.000 0.207 455 L C -0.051 177.017 176.870 0.330 0.000 1.070 455 L CA 0.834 55.778 54.840 0.172 0.000 0.820 455 L CB -0.444 41.653 42.059 0.064 0.000 0.992 455 L HN 0.623 nan 8.230 nan 0.000 0.466 456 W N 1.120 122.502 121.300 0.136 0.000 3.032 456 W HA 0.314 4.975 4.660 0.000 0.000 0.335 456 W C -0.308 176.338 176.519 0.211 0.000 1.154 456 W CA -1.684 55.739 57.345 0.130 0.000 1.204 456 W CB 1.146 30.657 29.460 0.084 0.000 1.416 456 W HN 0.052 nan 8.180 nan 0.000 0.521 457 D N 0.691 121.161 120.400 0.117 0.000 2.466 457 D HA 0.495 5.135 4.640 0.000 0.000 0.262 457 D C -0.805 175.484 176.300 -0.019 0.000 1.177 457 D CA -0.245 53.798 54.000 0.073 0.000 1.035 457 D CB 1.503 42.291 40.800 -0.021 0.000 1.105 457 D HN 0.096 nan 8.370 nan 0.000 0.551 458 T N -0.096 114.492 114.554 0.057 0.000 2.824 458 T HA 0.470 4.820 4.350 0.000 0.000 0.282 458 T C -0.008 174.680 174.700 -0.020 0.000 0.993 458 T CA -0.756 61.357 62.100 0.022 0.000 0.967 458 T CB 1.393 70.351 68.868 0.151 0.000 0.960 458 T HN 0.469 nan 8.240 nan 0.000 0.441 459 V N 0.808 120.683 119.914 -0.064 0.000 2.994 459 V HA 0.740 4.861 4.120 0.000 0.000 0.318 459 V C 1.193 177.286 176.094 -0.002 0.000 1.085 459 V CA -0.398 61.880 62.300 -0.036 0.000 0.998 459 V CB 1.384 33.166 31.823 -0.069 0.000 1.063 459 V HN 0.928 nan 8.190 nan 0.000 0.447 460 T N -1.881 112.691 114.554 0.031 0.000 3.035 460 T HA 0.299 4.649 4.350 0.000 0.000 0.259 460 T C 1.646 176.377 174.700 0.052 0.000 1.078 460 T CA 1.419 63.567 62.100 0.080 0.000 1.132 460 T CB -0.112 68.876 68.868 0.200 0.000 0.900 460 T HN 2.507 nan 8.240 nan 0.000 0.480 461 G N 0.684 109.498 108.800 0.023 0.000 2.179 461 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 461 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 461 G C 0.104 175.000 174.900 -0.007 0.000 0.977 461 G CA 0.098 45.192 45.100 -0.009 0.000 0.641 461 G HN 0.767 nan 8.290 nan 0.000 0.533 462 V N 1.689 121.621 119.914 0.031 0.000 2.461 462 V HA 0.501 4.621 4.120 0.000 0.000 0.275 462 V C 0.067 176.174 176.094 0.020 0.000 1.047 462 V CA -0.290 62.014 62.300 0.006 0.000 0.955 462 V CB 1.744 33.534 31.823 -0.054 0.000 0.988 462 V HN 0.374 nan 8.190 nan 0.000 0.471 463 D N 4.601 125.009 120.400 0.013 0.000 2.280 463 D HA 0.315 4.955 4.640 0.000 0.000 0.236 463 D C 0.705 177.032 176.300 0.045 0.000 1.082 463 D CA -0.393 53.618 54.000 0.019 0.000 0.834 463 D CB 1.623 42.432 40.800 0.015 0.000 1.100 463 D HN 0.467 nan 8.370 nan 0.000 0.486 464 M N 2.664 122.268 119.600 0.007 0.000 2.476 464 M HA -0.002 4.478 4.480 0.000 0.000 0.262 464 M C 1.779 178.126 176.300 0.078 0.000 1.079 464 M CA 0.447 55.748 55.300 0.002 0.000 1.104 464 M CB 0.165 32.597 32.600 -0.280 0.000 1.409 464 M HN 0.518 nan 8.290 nan 0.000 0.467 465 A N 0.591 123.441 122.820 0.050 0.000 2.067 465 A HA 0.078 4.398 4.320 0.000 0.000 0.219 465 A C 1.253 178.896 177.584 0.098 0.000 1.158 465 A CA 0.633 52.708 52.037 0.064 0.000 0.661 465 A CB -0.346 18.674 19.000 0.033 0.000 0.801 465 A HN 0.353 nan 8.150 nan 0.000 0.452 466 L N 0.000 121.285 121.223 0.104 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.888 54.840 0.080 0.000 0.813 466 L CB 0.000 42.089 42.059 0.050 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502