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_O 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 0.000 177.193 177.300 -0.178 0.000 1.155 78 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 78 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 79 E N -0.595 119.506 120.200 -0.165 0.000 2.410 79 E HA 0.390 4.740 4.350 -0.000 0.000 0.269 79 E C -0.999 175.499 176.600 -0.169 0.000 0.937 79 E CA -0.424 55.836 56.400 -0.235 0.000 0.793 79 E CB 1.210 30.861 29.700 -0.082 0.000 1.314 79 E HN 0.439 nan 8.360 nan 0.000 0.447 80 W N 1.132 122.442 121.300 0.017 0.000 2.193 80 W HA 0.124 4.784 4.660 -0.000 0.000 0.338 80 W C 1.020 177.493 176.519 -0.077 0.000 1.310 80 W CA -0.284 57.017 57.345 -0.073 0.000 1.243 80 W CB 0.360 29.726 29.460 -0.157 0.000 1.165 80 W HN 0.227 nan 8.180 nan 0.000 0.566 81 T N -0.040 114.577 114.554 0.105 0.000 2.934 81 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 81 T C -1.091 173.460 174.700 -0.249 0.000 1.005 81 T CA -0.657 61.466 62.100 0.038 0.000 1.041 81 T CB 1.192 70.095 68.868 0.057 0.000 1.042 81 T HN 0.337 nan 8.240 nan 0.000 0.505 82 Y N 0.008 120.277 120.300 -0.051 0.000 2.581 82 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 82 Y C -2.261 173.502 175.900 -0.229 0.000 1.036 82 Y CA -2.539 55.453 58.100 -0.180 0.000 1.042 82 Y CB 1.799 40.182 38.460 -0.130 0.000 1.289 82 Y HN 0.549 nan 8.280 nan 0.000 0.471 83 P HA 0.305 nan 4.420 nan 0.000 0.271 83 P C -1.058 176.205 177.300 -0.061 0.000 1.216 83 P CA -0.201 62.790 63.100 -0.183 0.000 0.776 83 P CB 1.353 32.858 31.700 -0.326 0.000 0.881 84 R N 1.147 121.638 120.500 -0.014 0.000 2.944 84 R HA 0.572 4.912 4.340 -0.000 0.000 0.233 84 R C -0.224 176.081 176.300 0.008 0.000 1.346 84 R CA -1.189 54.909 56.100 -0.004 0.000 1.082 84 R CB -0.241 30.062 30.300 0.006 0.000 1.434 84 R HN 0.208 nan 8.270 nan 0.000 0.510 85 L N 1.043 122.272 121.223 0.010 0.000 2.485 85 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 85 L C 0.003 176.892 176.870 0.031 0.000 1.207 85 L CA 0.637 55.492 54.840 0.025 0.000 0.855 85 L CB 0.535 42.606 42.059 0.021 0.000 1.114 85 L HN 0.589 nan 8.230 nan 0.000 0.485 86 S N 1.032 116.761 115.700 0.049 0.000 2.579 86 S HA 0.142 4.611 4.470 -0.000 0.000 0.275 86 S C 0.130 174.747 174.600 0.029 0.000 1.345 86 S CA -0.852 57.374 58.200 0.044 0.000 1.031 86 S CB 0.359 63.605 63.200 0.077 0.000 0.892 86 S HN 0.683 nan 8.310 nan 0.000 0.529 87 c N 3.287 121.889 118.600 0.004 0.000 2.700 87 c HA 0.257 4.827 4.570 -0.000 0.000 0.397 87 c C -1.704 172.392 174.090 0.010 0.000 1.301 87 c CA -1.041 55.285 56.329 -0.004 0.000 2.219 87 c CB -1.003 41.489 42.510 -0.029 0.000 2.699 87 c HN 0.619 nan 8.230 nan 0.000 0.669 88 P HA 0.430 nan 4.420 nan 0.000 0.267 88 P C 0.020 177.335 177.300 0.024 0.000 1.200 88 P CA 0.976 64.092 63.100 0.027 0.000 0.772 88 P CB 0.252 31.962 31.700 0.017 0.000 0.855 89 G N -0.154 108.681 108.800 0.059 0.000 2.347 89 G HA2 0.368 4.327 3.960 -0.000 0.000 0.303 89 G HA3 0.368 4.327 3.960 -0.000 0.000 0.303 89 G C -0.426 174.570 174.900 0.160 0.000 1.481 89 G CA -0.068 45.074 45.100 0.070 0.000 0.914 89 G HN 0.497 nan 8.290 nan 0.000 0.638 90 S N -1.730 114.084 115.700 0.191 0.000 2.993 90 S HA 0.611 5.080 4.470 -0.000 0.000 0.257 90 S C 0.228 175.076 174.600 0.413 0.000 0.997 90 S CA 0.749 59.140 58.200 0.319 0.000 1.191 90 S CB 0.938 64.262 63.200 0.206 0.000 1.143 90 S HN 1.589 nan 8.310 nan 0.000 0.655 91 T N 0.886 115.618 114.554 0.297 0.000 2.889 91 T HA 0.649 4.999 4.350 -0.000 0.000 0.315 91 T C -1.773 173.038 174.700 0.186 0.000 1.291 91 T CA -0.403 61.884 62.100 0.311 0.000 1.028 91 T CB 0.764 69.780 68.868 0.246 0.000 1.235 91 T HN 0.073 nan 8.240 nan 0.000 0.491 92 F N 2.727 122.557 119.950 -0.201 0.000 2.380 92 F HA 0.642 5.169 4.527 -0.000 0.000 0.325 92 F C 0.944 176.754 175.800 0.017 0.000 1.136 92 F CA -0.365 57.525 58.000 -0.184 0.000 1.171 92 F CB 1.055 39.909 39.000 -0.245 0.000 1.230 92 F HN 0.385 nan 8.300 nan 0.000 0.554 93 Q N 0.482 120.376 119.800 0.157 0.000 2.501 93 Q HA 0.223 4.563 4.340 -0.000 0.000 0.288 93 Q C -0.998 175.001 176.000 -0.003 0.000 1.051 93 Q CA -1.165 54.729 55.803 0.152 0.000 0.788 93 Q CB 2.480 31.239 28.738 0.037 0.000 1.469 93 Q HN 0.527 nan 8.270 nan 0.000 0.416 94 K N 0.424 120.728 120.400 -0.161 0.000 2.416 94 K HA 0.279 4.598 4.320 -0.000 0.000 0.283 94 K C 0.101 176.467 176.600 -0.390 0.000 1.037 94 K CA 0.557 56.401 56.287 -0.738 0.000 0.995 94 K CB 0.458 32.768 32.500 -0.317 0.000 0.938 94 K HN 0.696 nan 8.250 nan 0.000 0.475 95 A N 4.769 127.336 122.820 -0.422 0.000 1.969 95 A HA 0.220 4.540 4.320 -0.000 0.000 0.205 95 A C -0.233 177.277 177.584 -0.123 0.000 1.364 95 A CA 0.182 52.100 52.037 -0.199 0.000 0.756 95 A CB 0.261 19.171 19.000 -0.150 0.000 0.988 95 A HN 0.597 nan 8.150 nan 0.000 0.490 96 L N -1.052 120.098 121.223 -0.123 0.000 2.592 96 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 96 L C -2.050 174.799 176.870 -0.035 0.000 0.926 96 L CA -0.497 54.312 54.840 -0.052 0.000 0.885 96 L CB 1.951 43.995 42.059 -0.025 0.000 1.380 96 L HN 0.229 nan 8.230 nan 0.000 0.415 97 L N 5.614 126.832 121.223 -0.007 0.000 2.313 97 L HA 0.698 5.038 4.340 -0.000 0.000 0.283 97 L C -1.256 175.633 176.870 0.032 0.000 1.013 97 L CA -0.248 54.603 54.840 0.018 0.000 0.816 97 L CB 1.466 43.539 42.059 0.023 0.000 1.236 97 L HN 0.510 nan 8.230 nan 0.000 0.419 98 I N 4.397 124.992 120.570 0.042 0.000 2.361 98 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 98 I C 0.264 176.448 176.117 0.113 0.000 1.075 98 I CA 0.060 61.405 61.300 0.075 0.000 1.205 98 I CB 0.474 38.512 38.000 0.063 0.000 1.406 98 I HN 0.652 nan 8.210 nan 0.000 0.481 99 S N 8.035 123.788 115.700 0.088 0.000 2.468 99 S HA 0.392 4.862 4.470 -0.000 0.000 0.190 99 S C -1.388 173.209 174.600 -0.004 0.000 1.445 99 S CA -1.288 56.959 58.200 0.079 0.000 1.084 99 S CB 0.479 63.704 63.200 0.041 0.000 1.175 99 S HN 0.278 nan 8.310 nan 0.000 0.484 100 P HA -0.078 nan 4.420 nan 0.000 0.222 100 P C 0.813 177.947 177.300 -0.277 0.000 1.147 100 P CA 0.982 64.029 63.100 -0.088 0.000 0.790 100 P CB -0.003 31.552 31.700 -0.242 0.000 0.780 101 H N -1.158 117.854 119.070 -0.096 0.000 2.547 101 H HA 0.188 4.744 4.556 -0.000 0.000 0.266 101 H C 1.695 176.841 175.328 -0.303 0.000 0.988 101 H CA 0.358 56.258 56.048 -0.248 0.000 1.147 101 H CB 0.053 29.599 29.762 -0.361 0.000 1.365 101 H HN 0.032 nan 8.280 nan 0.000 0.589 102 R N 0.481 120.770 120.500 -0.352 0.000 2.303 102 R HA -0.088 4.252 4.340 -0.000 0.000 0.225 102 R C 0.311 176.174 176.300 -0.728 0.000 1.114 102 R CA 0.639 56.386 56.100 -0.589 0.000 1.007 102 R CB -0.303 29.494 30.300 -0.839 0.000 0.861 102 R HN 0.285 nan 8.270 nan 0.000 0.471 103 F N -2.162 117.747 119.950 -0.069 0.000 2.724 103 F HA 0.332 4.859 4.527 -0.000 0.000 0.310 103 F C 1.655 177.401 175.800 -0.091 0.000 1.107 103 F CA -0.425 57.531 58.000 -0.073 0.000 1.218 103 F CB 0.397 39.349 39.000 -0.080 0.000 1.042 103 F HN -0.127 nan 8.300 nan 0.000 0.540 104 G N -0.215 108.569 108.800 -0.027 0.000 3.371 104 G HA2 0.126 4.086 3.960 -0.000 0.000 0.248 104 G HA3 0.126 4.086 3.960 -0.000 0.000 0.248 104 G C 0.168 175.023 174.900 -0.076 0.000 1.161 104 G CA -0.214 44.837 45.100 -0.081 0.000 0.796 104 G HN 0.177 nan 8.290 nan 0.000 0.539 105 E N -0.196 119.991 120.200 -0.021 0.000 2.418 105 E HA 0.226 4.575 4.350 -0.000 0.000 0.261 105 E C 1.409 178.017 176.600 0.013 0.000 1.070 105 E CA 0.115 56.518 56.400 0.005 0.000 0.931 105 E CB 0.605 30.316 29.700 0.019 0.000 0.954 105 E HN -0.041 nan 8.360 nan 0.000 0.439 106 T N 2.138 116.708 114.554 0.028 0.000 2.665 106 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 106 T C 1.280 175.992 174.700 0.020 0.000 1.035 106 T CA 1.206 63.323 62.100 0.028 0.000 1.151 106 T CB -0.020 68.871 68.868 0.037 0.000 0.862 106 T HN 0.283 nan 8.240 nan 0.000 0.438 107 K N 1.011 121.424 120.400 0.023 0.000 2.439 107 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 107 K C 1.289 177.902 176.600 0.022 0.000 1.041 107 K CA 0.078 56.378 56.287 0.020 0.000 0.970 107 K CB -0.426 32.087 32.500 0.022 0.000 0.773 107 K HN 0.407 nan 8.250 nan 0.000 0.479 108 G N 0.852 109.668 108.800 0.027 0.000 2.537 108 G HA2 0.134 4.094 3.960 -0.000 0.000 0.297 108 G HA3 0.134 4.094 3.960 -0.000 0.000 0.297 108 G C 0.041 174.953 174.900 0.020 0.000 1.310 108 G CA -0.511 44.609 45.100 0.035 0.000 1.027 108 G HN 0.103 nan 8.290 nan 0.000 0.505 109 N N -0.128 118.581 118.700 0.015 0.000 2.553 109 N HA 0.240 4.980 4.740 -0.000 0.000 0.298 109 N C -0.585 174.917 175.510 -0.014 0.000 1.596 109 N CA -0.120 52.929 53.050 -0.003 0.000 0.910 109 N CB 1.229 39.709 38.487 -0.012 0.000 1.336 109 N HN 0.230 nan 8.380 nan 0.000 0.497 110 S N -0.019 115.680 115.700 -0.001 0.000 2.677 110 S HA 0.762 5.232 4.470 -0.000 0.000 0.304 110 S C -0.115 174.477 174.600 -0.012 0.000 1.108 110 S CA -0.663 57.528 58.200 -0.016 0.000 0.944 110 S CB 2.362 65.563 63.200 0.001 0.000 1.127 110 S HN 0.247 nan 8.310 nan 0.000 0.511 111 A N 2.587 125.391 122.820 -0.026 0.000 3.297 111 A HA 0.499 4.819 4.320 -0.000 0.000 0.304 111 A C -2.858 174.701 177.584 -0.041 0.000 0.963 111 A CA -1.390 50.635 52.037 -0.020 0.000 0.935 111 A CB -0.035 18.961 19.000 -0.006 0.000 1.093 111 A HN 0.461 nan 8.150 nan 0.000 0.480 112 P HA 0.169 nan 4.420 nan 0.000 0.271 112 P C -0.147 177.089 177.300 -0.107 0.000 1.216 112 P CA 0.242 63.242 63.100 -0.167 0.000 0.771 112 P CB 0.937 32.398 31.700 -0.398 0.000 0.864 113 L N 3.961 125.134 121.223 -0.083 0.000 2.416 113 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 113 L C 1.148 178.087 176.870 0.116 0.000 1.161 113 L CA -0.489 54.353 54.840 0.005 0.000 0.845 113 L CB 0.014 42.032 42.059 -0.068 0.000 1.119 113 L HN 0.282 nan 8.230 nan 0.000 0.464 114 I N 5.096 125.788 120.570 0.204 0.000 2.505 114 I HA 0.068 4.237 4.170 -0.000 0.000 0.287 114 I C 0.072 176.342 176.117 0.255 0.000 1.104 114 I CA 0.274 61.740 61.300 0.277 0.000 1.387 114 I CB 0.171 38.340 38.000 0.283 0.000 1.404 114 I HN 0.450 nan 8.210 nan 0.000 0.528 115 I N 4.953 125.670 120.570 0.245 0.000 3.264 115 I HA 0.731 4.901 4.170 -0.000 0.000 0.315 115 I C -0.572 175.643 176.117 0.163 0.000 1.154 115 I CA -0.796 60.607 61.300 0.171 0.000 0.962 115 I CB 2.013 40.048 38.000 0.059 0.000 1.265 115 I HN 0.389 nan 8.210 nan 0.000 0.463 116 R N 0.121 120.696 120.500 0.125 0.000 2.781 116 R HA 0.460 4.800 4.340 -0.000 0.000 0.268 116 R C -1.183 175.179 176.300 0.104 0.000 1.047 116 R CA -0.989 55.163 56.100 0.086 0.000 0.925 116 R CB 1.557 31.918 30.300 0.101 0.000 1.246 116 R HN 0.785 nan 8.270 nan 0.000 0.456 117 E N 0.178 120.444 120.200 0.111 0.000 2.230 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.206 117 E C -2.533 174.227 176.600 0.266 0.000 1.309 117 E CA 0.456 56.996 56.400 0.233 0.000 0.697 117 E CB -1.159 28.693 29.700 0.253 0.000 1.146 117 E HN 0.237 nan 8.360 nan 0.000 0.363 118 P HA 0.458 nan 4.420 nan 0.000 0.281 118 P C -0.376 176.963 177.300 0.066 0.000 1.249 118 P CA -0.367 62.832 63.100 0.166 0.000 0.810 118 P CB 0.607 32.473 31.700 0.276 0.000 1.008 119 F N -0.569 119.206 119.950 -0.292 0.000 2.741 119 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 119 F C -1.814 173.779 175.800 -0.344 0.000 1.153 119 F CA -1.322 56.096 58.000 -0.969 0.000 0.931 119 F CB 0.806 39.333 39.000 -0.787 0.000 1.335 119 F HN 0.049 nan 8.300 nan 0.000 0.460 120 I N 1.865 122.268 120.570 -0.277 0.000 2.569 120 I HA 0.835 5.005 4.170 -0.000 0.000 0.296 120 I C -0.708 175.472 176.117 0.105 0.000 1.028 120 I CA -1.060 60.119 61.300 -0.201 0.000 1.082 120 I CB 2.066 39.597 38.000 -0.782 0.000 1.264 120 I HN 1.002 nan 8.210 nan 0.000 0.429 121 A N 4.388 127.383 122.820 0.292 0.000 2.486 121 A HA 0.814 5.134 4.320 -0.000 0.000 0.300 121 A C -1.463 176.455 177.584 0.557 0.000 1.048 121 A CA -0.436 51.898 52.037 0.495 0.000 0.696 121 A CB 1.502 20.902 19.000 0.667 0.000 1.278 121 A HN 0.736 nan 8.150 nan 0.000 0.405 122 c N 1.049 119.927 118.600 0.463 0.000 2.563 122 c HA 0.884 5.453 4.570 -0.000 0.000 0.314 122 c C 1.098 175.256 174.090 0.114 0.000 1.199 122 c CA -0.117 56.424 56.329 0.353 0.000 1.564 122 c CB 1.219 43.898 42.510 0.281 0.000 2.173 122 c HN 1.213 nan 8.230 nan 0.000 0.485 123 G N 1.772 110.511 108.800 -0.102 0.000 2.671 123 G HA2 0.554 4.514 3.960 -0.000 0.000 0.275 123 G HA3 0.554 4.514 3.960 -0.000 0.000 0.275 123 G C -1.908 172.823 174.900 -0.282 0.000 1.368 123 G CA -0.657 44.100 45.100 -0.571 0.000 1.044 123 G HN 0.448 nan 8.290 nan 0.000 0.543 124 P HA 0.037 nan 4.420 nan 0.000 0.223 124 P C 1.064 178.318 177.300 -0.078 0.000 1.151 124 P CA 1.377 64.399 63.100 -0.130 0.000 0.787 124 P CB 0.177 31.814 31.700 -0.105 0.000 0.788 125 K N -2.693 117.655 120.400 -0.087 0.000 2.464 125 K HA 0.283 4.602 4.320 -0.000 0.000 0.206 125 K C 0.612 177.225 176.600 0.022 0.000 1.186 125 K CA -0.140 56.135 56.287 -0.020 0.000 0.990 125 K CB 0.835 33.330 32.500 -0.010 0.000 1.003 125 K HN -0.097 nan 8.250 nan 0.000 0.562 126 E N 0.537 120.768 120.200 0.051 0.000 2.314 126 E HA 0.371 4.721 4.350 -0.000 0.000 0.272 126 E C -1.517 175.198 176.600 0.191 0.000 0.884 126 E CA -0.995 55.478 56.400 0.122 0.000 0.753 126 E CB 2.364 32.173 29.700 0.183 0.000 1.213 126 E HN 0.189 nan 8.360 nan 0.000 0.432 127 c N 3.122 121.805 118.600 0.139 0.000 2.351 127 c HA 0.492 5.062 4.570 -0.000 0.000 0.326 127 c C -0.255 173.843 174.090 0.013 0.000 1.272 127 c CA -0.719 55.697 56.329 0.146 0.000 1.650 127 c CB 0.416 42.993 42.510 0.111 0.000 2.257 127 c HN 0.555 nan 8.230 nan 0.000 0.505 128 K N 1.520 121.881 120.400 -0.064 0.000 2.207 128 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 128 K C -0.569 175.740 176.600 -0.486 0.000 0.941 128 K CA -0.410 55.617 56.287 -0.434 0.000 0.825 128 K CB 1.447 33.391 32.500 -0.926 0.000 1.119 128 K HN 0.818 nan 8.250 nan 0.000 0.430 129 H N 3.631 122.306 119.070 -0.658 0.000 2.581 129 H HA 0.261 4.816 4.556 -0.000 0.000 0.308 129 H C -1.111 173.787 175.328 -0.717 0.000 1.040 129 H CA -0.726 55.011 56.048 -0.519 0.000 1.231 129 H CB 0.369 29.950 29.762 -0.301 0.000 1.396 129 H HN 0.351 nan 8.280 nan 0.000 0.467 130 F N 2.868 122.444 119.950 -0.623 0.000 2.450 130 F HA 0.667 5.194 4.527 -0.000 0.000 0.328 130 F C 0.286 175.677 175.800 -0.681 0.000 1.068 130 F CA -0.249 57.270 58.000 -0.802 0.000 1.007 130 F CB 1.849 40.043 39.000 -1.344 0.000 1.251 130 F HN 0.625 nan 8.300 nan 0.000 0.492 131 A N 1.001 123.678 122.820 -0.238 0.000 2.597 131 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 131 A C -1.960 175.603 177.584 -0.036 0.000 1.057 131 A CA -0.818 51.145 52.037 -0.124 0.000 0.674 131 A CB 0.986 19.871 19.000 -0.192 0.000 1.278 131 A HN 0.673 nan 8.150 nan 0.000 0.416 132 L N 1.985 123.228 121.223 0.035 0.000 2.259 132 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 132 L C 0.749 177.618 176.870 -0.002 0.000 1.051 132 L CA -0.323 54.538 54.840 0.036 0.000 0.824 132 L CB 1.194 43.304 42.059 0.085 0.000 1.206 132 L HN 0.820 nan 8.230 nan 0.000 0.429 133 T N 0.694 115.231 114.554 -0.029 0.000 2.882 133 T HA 0.147 4.497 4.350 -0.000 0.000 0.287 133 T C 0.868 175.603 174.700 0.058 0.000 1.014 133 T CA -0.228 61.876 62.100 0.007 0.000 1.049 133 T CB 0.505 69.312 68.868 -0.102 0.000 1.001 133 T HN 0.520 nan 8.240 nan 0.000 0.525 134 H N 2.847 122.033 119.070 0.193 0.000 2.519 134 H HA 0.085 4.641 4.556 -0.000 0.000 0.289 134 H C -0.307 175.218 175.328 0.330 0.000 1.040 134 H CA -0.012 56.188 56.048 0.254 0.000 1.165 134 H CB -0.106 29.793 29.762 0.229 0.000 1.462 134 H HN 0.810 nan 8.280 nan 0.000 0.555 135 Y N 0.062 120.512 120.300 0.250 0.000 3.689 135 Y HA -0.244 4.306 4.550 -0.000 0.000 0.221 135 Y C -0.281 175.723 175.900 0.173 0.000 1.247 135 Y CA 0.282 58.513 58.100 0.219 0.000 1.671 135 Y CB -1.443 37.105 38.460 0.148 0.000 1.521 135 Y HN 0.416 nan 8.280 nan 0.000 0.632 136 A N -0.328 122.702 122.820 0.350 0.000 2.594 136 A HA 1.017 5.337 4.320 -0.000 0.000 0.291 136 A C -0.930 176.818 177.584 0.273 0.000 1.105 136 A CA -0.208 52.033 52.037 0.340 0.000 0.694 136 A CB 1.302 20.538 19.000 0.394 0.000 1.291 136 A HN 1.250 nan 8.150 nan 0.000 0.410 137 A N 0.081 123.055 122.820 0.256 0.000 2.479 137 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 137 A C -0.829 176.861 177.584 0.178 0.000 1.121 137 A CA -0.523 51.617 52.037 0.172 0.000 0.743 137 A CB 1.580 20.650 19.000 0.116 0.000 1.323 137 A HN 0.856 nan 8.150 nan 0.000 0.415 138 Q N 1.240 121.076 119.800 0.059 0.000 2.322 138 Q HA 0.489 4.829 4.340 -0.000 0.000 0.265 138 Q C -2.645 173.320 176.000 -0.058 0.000 0.985 138 Q CA -2.087 53.681 55.803 -0.058 0.000 0.849 138 Q CB 2.103 30.538 28.738 -0.506 0.000 1.274 138 Q HN 0.523 nan 8.270 nan 0.000 0.449 139 P HA 0.464 nan 4.420 nan 0.000 0.276 139 P C -0.525 176.807 177.300 0.052 0.000 1.252 139 P CA 0.040 63.182 63.100 0.070 0.000 0.802 139 P CB 1.362 33.084 31.700 0.038 0.000 1.035 140 G N -1.059 107.713 108.800 -0.047 0.000 2.428 140 G HA2 0.472 4.431 3.960 -0.000 0.000 0.304 140 G HA3 0.472 4.431 3.960 -0.000 0.000 0.304 140 G C -0.473 174.073 174.900 -0.590 0.000 1.303 140 G CA -0.132 44.846 45.100 -0.202 0.000 0.825 140 G HN 0.512 nan 8.290 nan 0.000 0.484 141 G N -1.436 107.017 108.800 -0.578 0.000 3.735 141 G HA2 0.395 4.354 3.960 -0.000 0.000 0.283 141 G HA3 0.395 4.354 3.960 -0.000 0.000 0.283 141 G C -0.236 174.246 174.900 -0.697 0.000 1.007 141 G CA 0.138 44.818 45.100 -0.699 0.000 0.821 141 G HN 0.326 nan 8.290 nan 0.000 0.505 142 Y N 0.157 120.357 120.300 -0.167 0.000 2.751 142 Y HA 0.328 4.878 4.550 -0.000 0.000 0.289 142 Y C 1.278 177.273 175.900 0.159 0.000 1.110 142 Y CA -1.577 56.532 58.100 0.016 0.000 1.251 142 Y CB -0.008 38.497 38.460 0.075 0.000 1.178 142 Y HN 0.152 nan 8.280 nan 0.000 0.540 143 Y N -0.598 119.794 120.300 0.153 0.000 2.224 143 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 143 Y C 1.309 177.264 175.900 0.092 0.000 1.146 143 Y CA 0.129 58.316 58.100 0.145 0.000 1.182 143 Y CB -0.802 37.753 38.460 0.158 0.000 0.983 143 Y HN 0.148 nan 8.280 nan 0.000 0.524 144 N N 0.511 119.348 118.700 0.228 0.000 2.374 144 N HA 0.166 4.905 4.740 -0.000 0.000 0.269 144 N C 1.050 176.620 175.510 0.100 0.000 1.310 144 N CA 1.457 54.587 53.050 0.132 0.000 0.877 144 N CB 0.166 38.712 38.487 0.098 0.000 1.096 144 N HN 0.547 nan 8.380 nan 0.000 0.484 145 G N 1.711 110.531 108.800 0.033 0.000 2.176 145 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 145 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 145 G C 0.861 175.655 174.900 -0.177 0.000 0.986 145 G CA 0.602 45.695 45.100 -0.013 0.000 0.643 145 G HN 0.734 nan 8.290 nan 0.000 0.522 146 T N -1.868 112.549 114.554 -0.229 0.000 3.088 146 T HA 0.213 4.563 4.350 -0.000 0.000 0.259 146 T C 1.974 176.441 174.700 -0.388 0.000 1.122 146 T CA 1.096 62.855 62.100 -0.569 0.000 1.095 146 T CB -0.054 68.717 68.868 -0.162 0.000 0.930 146 T HN 0.404 nan 8.240 nan 0.000 0.508 147 R N 1.101 121.433 120.500 -0.280 0.000 2.153 147 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 147 R C 1.591 177.791 176.300 -0.167 0.000 1.072 147 R CA 0.415 56.269 56.100 -0.410 0.000 0.990 147 R CB -0.430 29.611 30.300 -0.432 0.000 0.889 147 R HN 0.511 nan 8.270 nan 0.000 0.452 148 G N 0.475 109.235 108.800 -0.066 0.000 2.614 148 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.239 148 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.239 148 G C -0.074 174.927 174.900 0.169 0.000 1.240 148 G CA -0.382 44.743 45.100 0.041 0.000 0.842 148 G HN 0.042 nan 8.290 nan 0.000 0.584 149 D N -0.086 120.362 120.400 0.080 0.000 2.262 149 D HA 0.062 4.701 4.640 -0.000 0.000 0.212 149 D C 0.999 177.303 176.300 0.005 0.000 0.964 149 D CA 0.859 54.897 54.000 0.063 0.000 0.875 149 D CB 0.392 41.187 40.800 -0.008 0.000 0.996 149 D HN 0.349 nan 8.370 nan 0.000 0.497 150 R N 0.389 120.815 120.500 -0.123 0.000 2.621 150 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 150 R C -0.865 175.382 176.300 -0.088 0.000 0.998 150 R CA -0.722 55.183 56.100 -0.324 0.000 0.895 150 R CB 1.876 31.485 30.300 -1.152 0.000 1.195 150 R HN 0.042 nan 8.270 nan 0.000 0.450 151 N N -0.539 118.227 118.700 0.111 0.000 3.106 151 N HA 0.169 4.908 4.740 -0.000 0.000 0.253 151 N C -0.583 175.083 175.510 0.259 0.000 1.506 151 N CA -1.064 52.082 53.050 0.161 0.000 0.876 151 N CB 0.875 39.464 38.487 0.171 0.000 1.452 151 N HN 0.279 nan 8.380 nan 0.000 0.542 152 K N -0.482 120.031 120.400 0.187 0.000 2.486 152 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 152 K C 0.724 177.425 176.600 0.169 0.000 1.033 152 K CA 0.611 56.997 56.287 0.166 0.000 1.004 152 K CB -0.278 32.283 32.500 0.103 0.000 0.798 152 K HN 0.415 nan 8.250 nan 0.000 0.495 153 L N -0.223 121.122 121.223 0.203 0.000 2.463 153 L HA 0.111 4.451 4.340 -0.000 0.000 0.219 153 L C 0.885 178.058 176.870 0.507 0.000 1.088 153 L CA -0.266 54.731 54.840 0.262 0.000 0.849 153 L CB 0.111 42.268 42.059 0.164 0.000 1.012 153 L HN -0.019 nan 8.230 nan 0.000 0.468 154 R N 0.173 120.882 120.500 0.348 0.000 2.583 154 R HA 0.031 4.370 4.340 -0.000 0.000 0.274 154 R C -1.012 175.461 176.300 0.288 0.000 0.998 154 R CA 0.701 56.961 56.100 0.267 0.000 1.081 154 R CB 0.073 30.474 30.300 0.169 0.000 0.940 154 R HN 0.068 nan 8.270 nan 0.000 0.413 155 H N 1.728 120.875 119.070 0.129 0.000 2.894 155 H HA 0.291 4.847 4.556 -0.000 0.000 0.367 155 H C -1.353 173.976 175.328 0.001 0.000 1.144 155 H CA -0.779 55.335 56.048 0.110 0.000 1.180 155 H CB 1.343 31.236 29.762 0.219 0.000 1.758 155 H HN 0.380 nan 8.280 nan 0.000 0.541 156 L N 4.343 125.627 121.223 0.101 0.000 2.313 156 L HA 0.386 4.725 4.340 -0.000 0.000 0.282 156 L C -0.797 176.122 176.870 0.083 0.000 1.092 156 L CA -0.134 54.759 54.840 0.088 0.000 0.831 156 L CB -0.560 41.560 42.059 0.102 0.000 1.159 156 L HN 0.589 nan 8.230 nan 0.000 0.442 157 I N 2.231 122.776 120.570 -0.041 0.000 3.067 157 I HA 0.969 5.139 4.170 -0.000 0.000 0.312 157 I C -0.403 175.650 176.117 -0.106 0.000 1.073 157 I CA -0.401 60.782 61.300 -0.195 0.000 1.016 157 I CB 2.208 39.827 38.000 -0.635 0.000 1.227 157 I HN 0.610 nan 8.210 nan 0.000 0.456 158 S N 1.806 117.372 115.700 -0.223 0.000 2.570 158 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 158 S C -0.805 173.559 174.600 -0.393 0.000 1.149 158 S CA -0.260 57.666 58.200 -0.456 0.000 0.837 158 S CB 1.348 64.089 63.200 -0.765 0.000 1.124 158 S HN 1.763 nan 8.310 nan 0.000 0.465 159 V N -1.215 118.450 119.914 -0.416 0.000 3.102 159 V HA 0.693 4.812 4.120 -0.000 0.000 0.312 159 V C -0.248 175.686 176.094 -0.267 0.000 1.135 159 V CA -1.337 60.795 62.300 -0.279 0.000 1.022 159 V CB 1.509 33.217 31.823 -0.192 0.000 1.056 159 V HN 1.226 nan 8.190 nan 0.000 0.436 160 K N 1.721 122.013 120.400 -0.181 0.000 2.447 160 K HA 0.212 4.531 4.320 -0.000 0.000 0.281 160 K C -0.310 176.237 176.600 -0.089 0.000 1.031 160 K CA -0.455 55.755 56.287 -0.129 0.000 1.019 160 K CB 0.584 33.036 32.500 -0.080 0.000 0.918 160 K HN 0.758 nan 8.250 nan 0.000 0.476 161 L N 5.007 126.183 121.223 -0.078 0.000 2.559 161 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 161 L C 1.031 177.880 176.870 -0.035 0.000 1.205 161 L CA 2.128 56.933 54.840 -0.057 0.000 0.907 161 L CB 0.368 42.386 42.059 -0.068 0.000 1.153 161 L HN 0.995 nan 8.230 nan 0.000 0.490 162 G N 2.805 111.589 108.800 -0.027 0.000 2.253 162 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 162 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 162 G C 0.182 175.077 174.900 -0.009 0.000 0.997 162 G CA -0.179 44.912 45.100 -0.014 0.000 0.640 162 G HN 0.550 nan 8.290 nan 0.000 0.496 163 K N 1.158 121.548 120.400 -0.017 0.000 2.118 163 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 163 K C 0.520 177.114 176.600 -0.009 0.000 0.991 163 K CA -0.818 55.451 56.287 -0.029 0.000 0.916 163 K CB 1.555 34.020 32.500 -0.057 0.000 1.041 163 K HN 0.178 nan 8.250 nan 0.000 0.455 164 I N 4.449 125.006 120.570 -0.021 0.000 2.517 164 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 164 I C -1.902 174.181 176.117 -0.057 0.000 1.106 164 I CA -2.471 58.825 61.300 -0.007 0.000 1.402 164 I CB 0.086 38.077 38.000 -0.016 0.000 1.399 164 I HN 0.141 nan 8.210 nan 0.000 0.535 165 P HA 0.124 nan 4.420 nan 0.000 0.268 165 P C -0.054 177.169 177.300 -0.129 0.000 1.541 165 P CA -0.084 62.933 63.100 -0.137 0.000 1.093 165 P CB -0.136 31.444 31.700 -0.201 0.000 1.551 166 T N -1.496 112.994 114.554 -0.107 0.000 2.922 166 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 166 T C 1.419 176.085 174.700 -0.056 0.000 1.005 166 T CA -0.701 61.350 62.100 -0.083 0.000 0.982 166 T CB 0.371 69.192 68.868 -0.078 0.000 1.158 166 T HN -0.078 nan 8.240 nan 0.000 0.566 167 V N 1.079 120.984 119.914 -0.016 0.000 2.282 167 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 167 V C 2.724 178.836 176.094 0.030 0.000 1.057 167 V CA 2.231 64.553 62.300 0.036 0.000 1.032 167 V CB -0.956 30.888 31.823 0.034 0.000 0.645 167 V HN 0.919 nan 8.190 nan 0.000 0.447 168 E N -0.445 119.747 120.200 -0.013 0.000 2.122 168 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 168 E C 2.057 178.634 176.600 -0.040 0.000 0.977 168 E CA 0.725 57.110 56.400 -0.025 0.000 0.820 168 E CB -0.165 29.512 29.700 -0.037 0.000 0.770 168 E HN 0.515 nan 8.360 nan 0.000 0.462 169 N N 0.723 119.388 118.700 -0.059 0.000 2.244 169 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 169 N C 0.435 175.884 175.510 -0.101 0.000 1.016 169 N CA 0.483 53.485 53.050 -0.080 0.000 0.866 169 N CB 0.015 38.447 38.487 -0.092 0.000 0.980 169 N HN -0.081 nan 8.380 nan 0.000 0.430 170 S N 0.296 115.931 115.700 -0.109 0.000 2.593 170 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 170 S C 0.299 174.823 174.600 -0.126 0.000 1.334 170 S CA -0.454 57.640 58.200 -0.178 0.000 1.015 170 S CB 1.350 64.379 63.200 -0.285 0.000 0.912 170 S HN 0.184 nan 8.310 nan 0.000 0.541 171 I N 1.042 121.474 120.570 -0.230 0.000 2.509 171 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 171 I C -1.580 174.331 176.117 -0.344 0.000 1.020 171 I CA -0.987 60.182 61.300 -0.219 0.000 1.088 171 I CB 0.927 38.721 38.000 -0.344 0.000 1.267 171 I HN 0.493 nan 8.210 nan 0.000 0.430 172 F N 6.632 126.368 119.950 -0.356 0.000 2.371 172 F HA 0.353 4.880 4.527 -0.000 0.000 0.363 172 F C 1.306 176.966 175.800 -0.235 0.000 1.122 172 F CA -0.363 57.497 58.000 -0.234 0.000 1.129 172 F CB 0.671 39.561 39.000 -0.182 0.000 1.173 172 F HN 0.552 nan 8.300 nan 0.000 0.489 173 H N 3.770 122.858 119.070 0.031 0.000 2.329 173 H HA 0.156 4.712 4.556 -0.000 0.000 0.306 173 H C 0.531 175.909 175.328 0.083 0.000 1.062 173 H CA 1.327 57.314 56.048 -0.101 0.000 1.364 173 H CB 0.429 29.998 29.762 -0.322 0.000 1.409 173 H HN 0.550 nan 8.280 nan 0.000 0.519 174 M N -1.421 118.347 119.600 0.282 0.000 2.790 174 M HA 0.594 5.074 4.480 -0.000 0.000 0.272 174 M C -1.608 174.644 176.300 -0.080 0.000 1.168 174 M CA -0.978 54.454 55.300 0.220 0.000 0.829 174 M CB 2.308 35.063 32.600 0.258 0.000 1.675 174 M HN -0.069 nan 8.290 nan 0.000 0.505 175 A N 1.525 124.115 122.820 -0.382 0.000 2.477 175 A HA 0.777 5.097 4.320 -0.000 0.000 0.246 175 A C -0.013 177.344 177.584 -0.378 0.000 1.078 175 A CA 0.404 51.974 52.037 -0.778 0.000 0.770 175 A CB -0.369 18.349 19.000 -0.471 0.000 1.011 175 A HN 1.863 nan 8.150 nan 0.000 0.494 176 A N 2.272 124.901 122.820 -0.319 0.000 2.583 176 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 176 A C -0.299 177.204 177.584 -0.135 0.000 1.055 176 A CA -0.224 51.640 52.037 -0.288 0.000 0.714 176 A CB 0.326 19.228 19.000 -0.164 0.000 1.277 176 A HN 1.569 nan 8.150 nan 0.000 0.406 177 W N 1.254 122.551 121.300 -0.005 0.000 2.846 177 W HA 0.568 5.228 4.660 -0.000 0.000 0.391 177 W C -0.036 176.501 176.519 0.030 0.000 1.011 177 W CA 0.243 57.590 57.345 0.004 0.000 1.832 177 W CB 0.229 29.694 29.460 0.007 0.000 1.151 177 W HN 0.849 nan 8.180 nan 0.000 0.582 178 S N 0.456 116.239 115.700 0.139 0.000 2.533 178 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 178 S C -0.644 173.967 174.600 0.019 0.000 1.143 178 S CA -0.079 58.215 58.200 0.158 0.000 0.891 178 S CB 1.517 64.854 63.200 0.228 0.000 1.105 178 S HN 0.301 nan 8.310 nan 0.000 0.468 179 G N 1.066 109.896 108.800 0.050 0.000 2.690 179 G HA2 0.771 4.731 3.960 -0.000 0.000 0.291 179 G HA3 0.771 4.731 3.960 -0.000 0.000 0.291 179 G C -1.258 173.592 174.900 -0.083 0.000 1.403 179 G CA -0.421 44.700 45.100 0.035 0.000 0.864 179 G HN 0.924 nan 8.290 nan 0.000 0.480 180 S N -1.696 113.952 115.700 -0.086 0.000 2.611 180 S HA 0.915 5.385 4.470 -0.000 0.000 0.268 180 S C -1.129 173.406 174.600 -0.109 0.000 1.156 180 S CA 0.366 58.401 58.200 -0.275 0.000 0.817 180 S CB 1.502 64.543 63.200 -0.264 0.000 1.122 180 S HN 2.319 nan 8.310 nan 0.000 0.466 181 A N 0.435 123.177 122.820 -0.130 0.000 2.597 181 A HA 0.839 5.158 4.320 -0.000 0.000 0.292 181 A C -0.991 176.619 177.584 0.043 0.000 1.057 181 A CA -0.165 51.775 52.037 -0.161 0.000 0.674 181 A CB 0.469 19.046 19.000 -0.706 0.000 1.278 181 A HN 2.223 nan 8.150 nan 0.000 0.416 182 c N -0.758 117.922 118.600 0.133 0.000 3.303 182 c HA 0.790 5.360 4.570 -0.000 0.000 0.340 182 c C -0.874 173.251 174.090 0.057 0.000 1.274 182 c CA -0.767 55.676 56.329 0.190 0.000 1.234 182 c CB 0.402 42.975 42.510 0.105 0.000 1.532 182 c HN 1.366 nan 8.230 nan 0.000 0.483 183 H N 0.692 119.602 119.070 -0.267 0.000 2.459 183 H HA 0.561 5.117 4.556 -0.000 0.000 0.332 183 H C 0.554 175.747 175.328 -0.226 0.000 1.094 183 H CA 0.244 55.949 56.048 -0.572 0.000 1.224 183 H CB 1.477 30.575 29.762 -1.106 0.000 1.449 183 H HN 0.834 nan 8.280 nan 0.000 0.484 184 D N 2.207 122.458 120.400 -0.248 0.000 2.349 184 D HA 0.159 4.798 4.640 -0.000 0.000 0.214 184 D C 1.497 177.900 176.300 0.172 0.000 1.063 184 D CA 0.645 54.658 54.000 0.022 0.000 0.847 184 D CB 0.623 41.484 40.800 0.101 0.000 0.933 184 D HN 0.806 nan 8.370 nan 0.000 0.513 185 G N 0.414 109.300 108.800 0.143 0.000 2.391 185 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.204 185 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.204 185 G C 1.180 176.126 174.900 0.077 0.000 1.012 185 G CA 0.153 45.370 45.100 0.196 0.000 0.651 185 G HN 0.358 nan 8.290 nan 0.000 0.494 186 K N -0.144 120.197 120.400 -0.099 0.000 2.350 186 K HA 0.423 4.743 4.320 -0.000 0.000 0.196 186 K C 0.500 176.922 176.600 -0.297 0.000 1.084 186 K CA 0.911 57.096 56.287 -0.170 0.000 0.967 186 K CB 0.797 33.162 32.500 -0.225 0.000 0.950 186 K HN 0.275 nan 8.250 nan 0.000 0.512 187 E N -0.612 119.200 120.200 -0.647 0.000 2.390 187 E HA 0.166 4.516 4.350 -0.000 0.000 0.280 187 E C -1.954 174.074 176.600 -0.954 0.000 0.992 187 E CA -0.661 55.297 56.400 -0.738 0.000 0.790 187 E CB 0.565 29.794 29.700 -0.784 0.000 1.248 187 E HN 0.008 nan 8.360 nan 0.000 0.447 188 W N 1.998 122.974 121.300 -0.539 0.000 2.253 188 W HA 0.362 5.022 4.660 -0.000 0.000 0.322 188 W C 0.135 176.320 176.519 -0.558 0.000 1.342 188 W CA 0.016 57.069 57.345 -0.487 0.000 1.218 188 W CB 1.215 30.390 29.460 -0.475 0.000 1.205 188 W HN 0.193 nan 8.180 nan 0.000 0.551 189 T N 3.894 118.351 114.554 -0.161 0.000 2.794 189 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 189 T C -1.162 173.360 174.700 -0.296 0.000 0.987 189 T CA -0.443 61.621 62.100 -0.061 0.000 0.993 189 T CB 0.406 69.322 68.868 0.080 0.000 0.939 189 T HN 0.066 nan 8.240 nan 0.000 0.449 190 Y N 1.950 122.292 120.300 0.070 0.000 2.409 190 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 190 Y C -0.087 175.796 175.900 -0.030 0.000 0.973 190 Y CA -1.221 56.850 58.100 -0.049 0.000 1.064 190 Y CB 1.195 39.595 38.460 -0.100 0.000 1.207 190 Y HN 0.466 nan 8.280 nan 0.000 0.452 191 I N 2.205 122.823 120.570 0.080 0.000 2.466 191 I HA 0.740 4.910 4.170 -0.000 0.000 0.289 191 I C -0.077 176.042 176.117 0.004 0.000 1.026 191 I CA -0.408 60.908 61.300 0.027 0.000 1.078 191 I CB 2.257 40.238 38.000 -0.032 0.000 1.249 191 I HN 0.788 nan 8.210 nan 0.000 0.429 192 G N 5.151 113.940 108.800 -0.018 0.000 2.740 192 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 192 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 192 G C -1.565 173.222 174.900 -0.188 0.000 1.439 192 G CA -0.428 44.620 45.100 -0.086 0.000 1.066 192 G HN 0.295 nan 8.290 nan 0.000 0.527 193 V N 3.317 123.032 119.914 -0.332 0.000 2.398 193 V HA 0.600 4.719 4.120 -0.000 0.000 0.286 193 V C -0.403 175.049 176.094 -1.070 0.000 1.026 193 V CA -0.537 61.434 62.300 -0.549 0.000 0.868 193 V CB 1.232 32.732 31.823 -0.537 0.000 0.982 193 V HN 0.972 nan 8.190 nan 0.000 0.443 194 D N 2.879 122.759 120.400 -0.866 0.000 2.904 194 D HA 0.778 5.418 4.640 -0.000 0.000 0.290 194 D C 0.150 176.288 176.300 -0.271 0.000 1.180 194 D CA 0.041 53.463 54.000 -0.965 0.000 1.065 194 D CB 1.506 41.989 40.800 -0.527 0.000 1.386 194 D HN 1.157 nan 8.370 nan 0.000 0.599 195 G N -0.641 108.218 108.800 0.098 0.000 2.661 195 G HA2 0.092 4.051 3.960 -0.000 0.000 0.685 195 G HA3 0.092 4.051 3.960 -0.000 0.000 0.685 195 G C -2.912 172.198 174.900 0.351 0.000 1.298 195 G CA -0.446 44.768 45.100 0.190 0.000 0.855 195 G HN 0.672 nan 8.290 nan 0.000 0.560 196 P HA 0.396 nan 4.420 nan 0.000 0.276 196 P C 0.693 178.084 177.300 0.153 0.000 1.252 196 P CA -0.211 62.985 63.100 0.161 0.000 0.802 196 P CB 1.030 32.787 31.700 0.094 0.000 1.035 197 E N 1.224 121.462 120.200 0.063 0.000 2.086 197 E HA -0.247 4.103 4.350 -0.000 0.000 0.205 197 E C 1.469 178.092 176.600 0.039 0.000 1.027 197 E CA 2.385 58.791 56.400 0.011 0.000 0.830 197 E CB -0.946 28.734 29.700 -0.033 0.000 0.751 197 E HN 0.710 nan 8.360 nan 0.000 0.456 198 N N -1.306 117.417 118.700 0.038 0.000 2.336 198 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 198 N C 0.277 175.813 175.510 0.043 0.000 1.113 198 N CA 0.196 53.263 53.050 0.028 0.000 0.858 198 N CB 0.337 38.834 38.487 0.018 0.000 0.970 198 N HN -0.088 nan 8.380 nan 0.000 0.471 199 N N 0.331 119.075 118.700 0.073 0.000 2.600 199 N HA 0.170 4.910 4.740 -0.000 0.000 0.246 199 N C -1.077 174.503 175.510 0.116 0.000 1.454 199 N CA -0.192 52.908 53.050 0.084 0.000 1.120 199 N CB 0.523 39.053 38.487 0.071 0.000 1.478 199 N HN 0.355 nan 8.380 nan 0.000 0.541 200 A N 0.400 123.311 122.820 0.152 0.000 2.455 200 A HA 0.494 4.814 4.320 -0.000 0.000 0.244 200 A C -0.207 177.417 177.584 0.066 0.000 1.099 200 A CA 0.158 52.301 52.037 0.177 0.000 0.786 200 A CB 0.316 19.523 19.000 0.346 0.000 1.051 200 A HN 0.446 nan 8.150 nan 0.000 0.508 201 L N 0.261 121.464 121.223 -0.033 0.000 2.476 201 L HA 0.557 4.897 4.340 -0.000 0.000 0.269 201 L C -0.979 175.805 176.870 -0.144 0.000 0.965 201 L CA -0.276 54.506 54.840 -0.097 0.000 0.845 201 L CB 1.721 43.715 42.059 -0.108 0.000 1.259 201 L HN 0.731 nan 8.230 nan 0.000 0.403 202 L N 5.107 126.276 121.223 -0.090 0.000 2.305 202 L HA 0.528 4.867 4.340 -0.000 0.000 0.281 202 L C -0.800 176.036 176.870 -0.057 0.000 1.085 202 L CA -0.115 54.682 54.840 -0.071 0.000 0.813 202 L CB 0.409 42.473 42.059 0.009 0.000 1.157 202 L HN 0.636 nan 8.230 nan 0.000 0.436 203 K N 6.695 127.065 120.400 -0.050 0.000 2.270 203 K HA 0.578 4.898 4.320 -0.000 0.000 0.255 203 K C -1.236 175.402 176.600 0.064 0.000 0.936 203 K CA -0.600 55.693 56.287 0.010 0.000 0.809 203 K CB 2.410 34.919 32.500 0.014 0.000 1.131 203 K HN 0.523 nan 8.250 nan 0.000 0.427 204 I N 2.212 122.842 120.570 0.100 0.000 2.474 204 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 204 I C -0.533 175.681 176.117 0.161 0.000 1.005 204 I CA -0.854 60.511 61.300 0.108 0.000 1.113 204 I CB 1.906 39.941 38.000 0.058 0.000 1.289 204 I HN 0.469 nan 8.210 nan 0.000 0.436 205 K N 5.339 125.842 120.400 0.171 0.000 2.443 205 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 205 K C -1.950 174.812 176.600 0.270 0.000 0.933 205 K CA -0.605 55.755 56.287 0.121 0.000 0.792 205 K CB 1.847 34.334 32.500 -0.022 0.000 1.185 205 K HN 0.485 nan 8.250 nan 0.000 0.425 206 Y N 4.462 124.798 120.300 0.060 0.000 2.388 206 Y HA 0.369 4.919 4.550 -0.000 0.000 0.328 206 Y C 0.613 176.580 175.900 0.112 0.000 0.963 206 Y CA 0.747 58.890 58.100 0.073 0.000 1.240 206 Y CB 1.068 39.547 38.460 0.032 0.000 1.118 206 Y HN 1.006 nan 8.280 nan 0.000 0.484 207 G N 4.761 113.546 108.800 -0.025 0.000 2.601 207 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.306 207 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.306 207 G C 0.853 175.842 174.900 0.147 0.000 1.172 207 G CA 0.777 45.917 45.100 0.067 0.000 0.966 207 G HN 0.494 nan 8.290 nan 0.000 0.542 208 E N 1.406 121.632 120.200 0.043 0.000 2.431 208 E HA 0.482 4.832 4.350 -0.000 0.000 0.200 208 E C 1.371 177.903 176.600 -0.112 0.000 0.995 208 E CA 0.772 57.159 56.400 -0.022 0.000 0.915 208 E CB 0.513 30.218 29.700 0.008 0.000 0.930 208 E HN 0.928 nan 8.360 nan 0.000 0.496 209 A N 0.998 123.790 122.820 -0.046 0.000 2.328 209 A HA 0.395 4.715 4.320 -0.000 0.000 0.284 209 A C -0.850 176.666 177.584 -0.113 0.000 1.160 209 A CA -0.381 51.642 52.037 -0.023 0.000 0.818 209 A CB -0.094 18.960 19.000 0.090 0.000 1.087 209 A HN -0.018 nan 8.150 nan 0.000 0.504 210 Y N 1.696 122.062 120.300 0.111 0.000 2.465 210 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 210 Y C 1.740 177.691 175.900 0.085 0.000 1.102 210 Y CA 0.938 59.096 58.100 0.096 0.000 1.358 210 Y CB 0.845 39.344 38.460 0.064 0.000 1.213 210 Y HN 0.784 nan 8.280 nan 0.000 0.525 211 T N -2.641 112.025 114.554 0.186 0.000 2.954 211 T HA 0.259 4.608 4.350 -0.000 0.000 0.252 211 T C -0.090 174.659 174.700 0.081 0.000 0.983 211 T CA 0.080 62.250 62.100 0.116 0.000 0.941 211 T CB 0.541 69.457 68.868 0.080 0.000 1.141 211 T HN 0.487 nan 8.240 nan 0.000 0.500 212 D N 0.418 120.869 120.400 0.084 0.000 2.710 212 D HA 0.489 5.128 4.640 -0.000 0.000 0.276 212 D C -1.478 174.848 176.300 0.044 0.000 1.267 212 D CA -0.003 54.029 54.000 0.054 0.000 0.772 212 D CB 1.978 42.797 40.800 0.032 0.000 1.299 212 D HN 0.340 nan 8.370 nan 0.000 0.421 213 T N -1.861 112.705 114.554 0.020 0.000 2.868 213 T HA 0.659 5.009 4.350 -0.000 0.000 0.306 213 T C -1.608 173.090 174.700 -0.004 0.000 1.224 213 T CA -0.654 61.425 62.100 -0.035 0.000 1.012 213 T CB 1.500 70.273 68.868 -0.158 0.000 1.221 213 T HN 0.318 nan 8.240 nan 0.000 0.499 214 Y N 0.806 121.003 120.300 -0.172 0.000 2.462 214 Y HA 0.554 5.104 4.550 -0.000 0.000 0.346 214 Y C -0.243 175.556 175.900 -0.168 0.000 0.976 214 Y CA -0.815 57.225 58.100 -0.100 0.000 1.044 214 Y CB 1.696 40.149 38.460 -0.011 0.000 1.230 214 Y HN 0.810 nan 8.280 nan 0.000 0.455 215 H N 2.025 120.901 119.070 -0.324 0.000 2.502 215 H HA 0.215 4.771 4.556 -0.000 0.000 0.338 215 H C -0.308 175.010 175.328 -0.018 0.000 1.155 215 H CA -0.481 55.485 56.048 -0.136 0.000 1.237 215 H CB 2.110 31.776 29.762 -0.159 0.000 1.534 215 H HN 0.600 nan 8.280 nan 0.000 0.523 216 S N 1.575 117.366 115.700 0.152 0.000 2.546 216 S HA -0.067 4.403 4.470 -0.000 0.000 0.290 216 S C 0.557 175.218 174.600 0.103 0.000 1.290 216 S CA -0.058 58.189 58.200 0.078 0.000 1.069 216 S CB -0.146 63.082 63.200 0.047 0.000 0.846 216 S HN 0.640 nan 8.310 nan 0.000 0.495 217 Y N 2.391 122.759 120.300 0.112 0.000 2.453 217 Y HA 0.685 5.235 4.550 -0.000 0.000 0.247 217 Y C 1.022 176.963 175.900 0.070 0.000 1.124 217 Y CA -0.009 58.144 58.100 0.089 0.000 1.243 217 Y CB -0.170 38.376 38.460 0.144 0.000 1.213 217 Y HN 0.593 nan 8.280 nan 0.000 0.523 218 A N 0.302 122.999 122.820 -0.204 0.000 2.585 218 A HA 0.279 4.599 4.320 -0.000 0.000 0.266 218 A C 0.352 177.891 177.584 -0.074 0.000 1.178 218 A CA -0.107 51.879 52.037 -0.085 0.000 0.966 218 A CB -0.707 18.222 19.000 -0.119 0.000 1.170 218 A HN 0.435 nan 8.150 nan 0.000 0.558 219 N N 0.400 119.059 118.700 -0.069 0.000 2.721 219 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 219 N C -0.506 174.987 175.510 -0.027 0.000 1.072 219 N CA 1.102 54.136 53.050 -0.025 0.000 0.710 219 N CB -0.968 37.517 38.487 -0.003 0.000 0.993 219 N HN 0.443 nan 8.380 nan 0.000 0.547 220 N N 0.706 119.375 118.700 -0.050 0.000 2.685 220 N HA 0.287 5.027 4.740 -0.000 0.000 0.252 220 N C -0.859 174.632 175.510 -0.031 0.000 1.261 220 N CA -0.460 52.568 53.050 -0.037 0.000 0.768 220 N CB 0.182 38.644 38.487 -0.042 0.000 1.304 220 N HN 0.274 nan 8.380 nan 0.000 0.536 221 I N 0.854 121.432 120.570 0.012 0.000 7.179 221 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 221 I C 0.072 176.261 176.117 0.120 0.000 1.827 221 I CA 0.026 61.368 61.300 0.070 0.000 2.067 221 I CB -0.850 37.130 38.000 -0.033 0.000 3.592 221 I HN 0.379 nan 8.210 nan 0.000 0.178 222 L N 4.485 125.784 121.223 0.127 0.000 2.559 222 L HA 0.335 4.675 4.340 -0.000 0.000 0.282 222 L C 0.588 177.580 176.870 0.205 0.000 1.232 222 L CA 1.155 56.048 54.840 0.088 0.000 0.885 222 L CB 0.365 42.462 42.059 0.063 0.000 1.131 222 L HN 0.470 nan 8.230 nan 0.000 0.498 223 R N 2.089 122.665 120.500 0.127 0.000 2.643 223 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 223 R C -0.987 175.350 176.300 0.063 0.000 1.037 223 R CA -0.313 55.883 56.100 0.160 0.000 0.894 223 R CB 1.922 32.302 30.300 0.133 0.000 1.238 223 R HN 0.810 nan 8.270 nan 0.000 0.459 224 T N -0.512 114.070 114.554 0.047 0.000 2.676 224 T HA 0.206 4.556 4.350 -0.000 0.000 0.269 224 T C 0.424 175.100 174.700 -0.040 0.000 0.952 224 T CA -0.341 61.742 62.100 -0.029 0.000 1.040 224 T CB 1.571 70.397 68.868 -0.069 0.000 1.352 224 T HN 0.598 nan 8.240 nan 0.000 0.554 225 Q N 0.055 119.790 119.800 -0.107 0.000 2.167 225 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 225 Q C -0.109 175.816 176.000 -0.124 0.000 0.970 225 Q CA 1.037 56.766 55.803 -0.124 0.000 0.855 225 Q CB 0.098 28.733 28.738 -0.171 0.000 0.911 225 Q HN 0.577 nan 8.270 nan 0.000 0.438 226 E N -0.156 119.942 120.200 -0.169 0.000 2.791 226 E HA -0.178 4.172 4.350 -0.000 0.000 0.271 226 E C -0.570 175.740 176.600 -0.484 0.000 1.044 226 E CA 1.218 57.525 56.400 -0.156 0.000 0.814 226 E CB -2.226 27.570 29.700 0.160 0.000 1.400 226 E HN 0.464 nan 8.360 nan 0.000 0.423 227 S N -2.748 112.430 115.700 -0.869 0.000 2.636 227 S HA 0.738 5.207 4.470 -0.000 0.000 0.268 227 S C -0.379 173.699 174.600 -0.871 0.000 1.159 227 S CA -0.621 56.967 58.200 -1.021 0.000 0.815 227 S CB 1.689 64.756 63.200 -0.222 0.000 1.130 227 S HN 0.688 nan 8.310 nan 0.000 0.471 228 A N 0.838 123.439 122.820 -0.365 0.000 2.548 228 A HA 0.470 4.790 4.320 -0.000 0.000 0.247 228 A C 1.066 178.627 177.584 -0.039 0.000 1.067 228 A CA -0.062 51.949 52.037 -0.042 0.000 0.757 228 A CB -1.650 17.489 19.000 0.233 0.000 0.996 228 A HN 1.635 nan 8.150 nan 0.000 0.504 229 c N 2.115 120.695 118.600 -0.034 0.000 2.769 229 c HA 0.536 5.106 4.570 -0.000 0.000 0.296 229 c C 0.340 174.470 174.090 0.067 0.000 1.538 229 c CA -1.251 55.080 56.329 0.004 0.000 2.178 229 c CB -0.144 42.359 42.510 -0.011 0.000 2.077 229 c HN 0.799 nan 8.230 nan 0.000 0.648 230 N N -0.527 118.221 118.700 0.081 0.000 2.500 230 N HA 0.381 5.121 4.740 -0.000 0.000 0.291 230 N C -1.692 173.983 175.510 0.276 0.000 1.092 230 N CA -0.150 52.984 53.050 0.139 0.000 0.890 230 N CB 1.753 40.134 38.487 -0.177 0.000 1.466 230 N HN 0.755 nan 8.380 nan 0.000 0.507 231 c N 2.547 121.340 118.600 0.322 0.000 2.355 231 c HA 0.672 5.241 4.570 -0.000 0.000 0.332 231 c C 0.529 174.718 174.090 0.164 0.000 1.255 231 c CA -0.797 55.653 56.329 0.202 0.000 1.792 231 c CB 0.181 42.713 42.510 0.036 0.000 2.300 231 c HN 0.671 nan 8.230 nan 0.000 0.515 232 I N 1.802 122.402 120.570 0.051 0.000 2.569 232 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 232 I C 0.833 176.687 176.117 -0.438 0.000 1.088 232 I CA 0.368 61.509 61.300 -0.265 0.000 1.047 232 I CB 1.580 39.496 38.000 -0.140 0.000 1.237 232 I HN 0.939 nan 8.210 nan 0.000 0.421 233 G N 4.596 112.862 108.800 -0.890 0.000 2.269 233 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.277 233 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.277 233 G C 1.042 175.327 174.900 -1.024 0.000 1.008 233 G CA 0.640 45.298 45.100 -0.737 0.000 0.774 233 G HN 2.042 nan 8.290 nan 0.000 0.511 234 G N -1.659 106.522 108.800 -1.031 0.000 2.195 234 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 234 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 234 G C 0.094 174.503 174.900 -0.819 0.000 0.984 234 G CA 0.342 44.521 45.100 -1.536 0.000 0.633 234 G HN 0.981 nan 8.290 nan 0.000 0.525 235 N N 0.602 118.982 118.700 -0.532 0.000 2.426 235 N HA 0.479 5.219 4.740 -0.000 0.000 0.257 235 N C -0.191 175.130 175.510 -0.314 0.000 1.002 235 N CA 0.157 52.959 53.050 -0.413 0.000 0.942 235 N CB 1.250 39.543 38.487 -0.323 0.000 1.112 235 N HN 0.258 nan 8.380 nan 0.000 0.499 236 c N 2.821 121.203 118.600 -0.364 0.000 2.319 236 c HA 0.465 5.035 4.570 -0.000 0.000 0.335 236 c C -0.129 173.755 174.090 -0.343 0.000 1.274 236 c CA -0.788 55.420 56.329 -0.202 0.000 1.806 236 c CB -1.000 41.435 42.510 -0.124 0.000 2.329 236 c HN 0.561 nan 8.230 nan 0.000 0.524 237 Y N 2.403 122.680 120.300 -0.038 0.000 2.352 237 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 237 Y C -0.064 175.853 175.900 0.027 0.000 0.992 237 Y CA -0.734 57.359 58.100 -0.013 0.000 1.100 237 Y CB 1.182 39.612 38.460 -0.049 0.000 1.192 237 Y HN 0.527 nan 8.280 nan 0.000 0.458 238 L N 4.995 126.322 121.223 0.172 0.000 2.410 238 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 238 L C -0.978 175.839 176.870 -0.089 0.000 0.983 238 L CA -0.835 54.026 54.840 0.035 0.000 0.822 238 L CB 1.684 43.700 42.059 -0.073 0.000 1.285 238 L HN 0.707 nan 8.230 nan 0.000 0.409 239 M N 6.413 125.834 119.600 -0.298 0.000 2.235 239 M HA 0.498 4.978 4.480 -0.000 0.000 0.351 239 M C -0.922 175.140 176.300 -0.396 0.000 1.178 239 M CA -0.311 54.530 55.300 -0.765 0.000 1.143 239 M CB 0.767 32.931 32.600 -0.727 0.000 1.530 239 M HN 0.732 nan 8.290 nan 0.000 0.461 240 I N 0.444 120.798 120.570 -0.360 0.000 3.074 240 I HA 0.757 4.927 4.170 -0.000 0.000 0.310 240 I C -0.947 175.145 176.117 -0.041 0.000 1.153 240 I CA -0.605 60.612 61.300 -0.138 0.000 0.993 240 I CB 2.575 40.537 38.000 -0.062 0.000 1.237 240 I HN 0.596 nan 8.210 nan 0.000 0.443 241 T N 0.850 115.424 114.554 0.033 0.000 2.816 241 T HA 0.505 4.855 4.350 -0.000 0.000 0.299 241 T C -2.080 172.604 174.700 -0.027 0.000 1.230 241 T CA -0.219 61.923 62.100 0.071 0.000 1.007 241 T CB 1.876 70.764 68.868 0.032 0.000 1.289 241 T HN 0.885 nan 8.240 nan 0.000 0.508 242 D N -0.614 119.708 120.400 -0.130 0.000 2.803 242 D HA 0.635 5.275 4.640 -0.000 0.000 0.218 242 D C -0.295 175.887 176.300 -0.197 0.000 1.245 242 D CA 0.923 54.746 54.000 -0.296 0.000 0.821 242 D CB 1.757 42.042 40.800 -0.858 0.000 1.626 242 D HN 1.070 nan 8.370 nan 0.000 0.487 243 G N 0.646 109.362 108.800 -0.140 0.000 2.346 243 G HA2 0.291 4.251 3.960 -0.000 0.000 0.294 243 G HA3 0.291 4.251 3.960 -0.000 0.000 0.294 243 G C -1.150 173.701 174.900 -0.082 0.000 1.294 243 G CA -0.213 44.825 45.100 -0.103 0.000 0.962 243 G HN 0.523 nan 8.290 nan 0.000 0.508 244 S N -0.276 115.381 115.700 -0.071 0.000 2.523 244 S HA 0.550 5.019 4.470 -0.000 0.000 0.275 244 S C 1.644 176.240 174.600 -0.007 0.000 1.281 244 S CA 0.875 59.054 58.200 -0.035 0.000 1.050 244 S CB 1.022 64.212 63.200 -0.016 0.000 0.937 244 S HN 2.048 nan 8.310 nan 0.000 0.492 245 A N 4.101 126.938 122.820 0.028 0.000 2.125 245 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 245 A C 2.088 179.733 177.584 0.102 0.000 1.156 245 A CA 1.516 53.610 52.037 0.094 0.000 0.671 245 A CB -0.412 18.615 19.000 0.044 0.000 0.794 245 A HN 0.720 nan 8.150 nan 0.000 0.459 246 S N -1.998 113.722 115.700 0.034 0.000 2.511 246 S HA 0.370 4.839 4.470 -0.000 0.000 0.214 246 S C 1.144 175.706 174.600 -0.064 0.000 0.997 246 S CA 0.384 58.566 58.200 -0.031 0.000 0.908 246 S CB 0.427 63.607 63.200 -0.033 0.000 0.803 246 S HN 0.765 nan 8.310 nan 0.000 0.504 247 G N 1.044 109.846 108.800 0.003 0.000 3.392 247 G HA2 0.468 4.427 3.960 -0.000 0.000 0.185 247 G HA3 0.468 4.427 3.960 -0.000 0.000 0.185 247 G C -0.718 174.244 174.900 0.104 0.000 1.206 247 G CA -0.496 44.631 45.100 0.045 0.000 0.776 247 G HN 0.142 nan 8.290 nan 0.000 0.697 248 I N 1.750 122.374 120.570 0.089 0.000 2.496 248 I HA 0.406 4.575 4.170 -0.000 0.000 0.285 248 I C -0.304 175.713 176.117 -0.167 0.000 1.080 248 I CA 0.061 61.384 61.300 0.038 0.000 1.404 248 I CB 0.677 38.716 38.000 0.066 0.000 1.403 248 I HN 0.048 nan 8.210 nan 0.000 0.539 249 S N 5.427 120.913 115.700 -0.356 0.000 2.620 249 S HA 0.197 4.667 4.470 -0.000 0.000 0.244 249 S C -0.222 174.311 174.600 -0.112 0.000 1.192 249 S CA -0.725 57.296 58.200 -0.299 0.000 1.148 249 S CB 0.998 63.898 63.200 -0.499 0.000 1.106 249 S HN 0.609 nan 8.310 nan 0.000 0.474 250 E N 2.545 122.771 120.200 0.043 0.000 2.089 250 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 250 E C 0.431 177.150 176.600 0.199 0.000 1.023 250 E CA -0.686 55.785 56.400 0.119 0.000 0.819 250 E CB 0.374 30.154 29.700 0.133 0.000 1.076 250 E HN 0.783 nan 8.360 nan 0.000 0.396 251 C N 3.831 123.217 119.300 0.143 0.000 2.580 251 C HA 0.593 5.053 4.460 -0.000 0.000 0.371 251 C C 0.149 175.194 174.990 0.093 0.000 1.308 251 C CA -0.633 58.451 59.018 0.111 0.000 2.428 251 C CB 0.141 27.881 27.740 0.001 0.000 2.529 251 C HN 0.844 nan 8.230 nan 0.000 0.657 252 R N 0.405 120.895 120.500 -0.017 0.000 2.905 252 R HA 0.715 5.055 4.340 -0.000 0.000 0.260 252 R C -1.697 174.458 176.300 -0.243 0.000 1.086 252 R CA -0.500 55.567 56.100 -0.055 0.000 0.978 252 R CB 1.337 31.546 30.300 -0.151 0.000 1.215 252 R HN 0.701 nan 8.270 nan 0.000 0.480 253 F N 0.887 120.750 119.950 -0.146 0.000 2.540 253 F HA 0.464 4.990 4.527 -0.000 0.000 0.317 253 F C -0.271 175.398 175.800 -0.218 0.000 1.104 253 F CA -0.792 57.130 58.000 -0.130 0.000 0.913 253 F CB 1.630 40.602 39.000 -0.047 0.000 1.170 253 F HN 0.010 nan 8.300 nan 0.000 0.450 254 L N 3.206 124.384 121.223 -0.075 0.000 2.322 254 L HA 0.508 4.848 4.340 -0.000 0.000 0.279 254 L C -0.374 176.408 176.870 -0.146 0.000 1.036 254 L CA -0.901 53.828 54.840 -0.184 0.000 0.807 254 L CB 1.857 43.746 42.059 -0.282 0.000 1.226 254 L HN 0.534 nan 8.230 nan 0.000 0.433 255 K N 4.042 124.298 120.400 -0.239 0.000 2.307 255 K HA 0.637 4.957 4.320 -0.000 0.000 0.263 255 K C -1.306 175.080 176.600 -0.358 0.000 0.973 255 K CA -0.412 55.600 56.287 -0.458 0.000 0.846 255 K CB 1.101 33.329 32.500 -0.454 0.000 1.100 255 K HN 0.520 nan 8.250 nan 0.000 0.438 256 I N 3.778 124.119 120.570 -0.382 0.000 2.465 256 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 256 I C -0.481 175.445 176.117 -0.318 0.000 1.014 256 I CA -0.951 60.181 61.300 -0.279 0.000 1.093 256 I CB 2.104 39.978 38.000 -0.209 0.000 1.267 256 I HN 0.542 nan 8.210 nan 0.000 0.431 257 R N 4.928 125.249 120.500 -0.299 0.000 2.513 257 R HA 0.330 4.670 4.340 -0.000 0.000 0.301 257 R C -0.541 175.524 176.300 -0.391 0.000 0.968 257 R CA -0.369 55.525 56.100 -0.344 0.000 0.872 257 R CB 1.096 31.214 30.300 -0.304 0.000 1.177 257 R HN 0.698 nan 8.270 nan 0.000 0.444 258 E N 2.642 122.507 120.200 -0.558 0.000 2.269 258 E HA -0.275 4.075 4.350 -0.000 0.000 0.223 258 E C 0.464 176.444 176.600 -1.034 0.000 1.244 258 E CA 0.923 56.683 56.400 -1.067 0.000 0.713 258 E CB -1.052 28.364 29.700 -0.474 0.000 1.178 258 E HN 1.146 nan 8.360 nan 0.000 0.370 259 G N -0.311 108.038 108.800 -0.752 0.000 2.176 259 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.253 259 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.253 259 G C 0.174 174.976 174.900 -0.163 0.000 0.979 259 G CA 0.454 45.368 45.100 -0.311 0.000 0.641 259 G HN 0.300 nan 8.290 nan 0.000 0.530 260 R N -0.681 119.702 120.500 -0.195 0.000 2.686 260 R HA 0.649 4.989 4.340 -0.000 0.000 0.286 260 R C -0.134 176.096 176.300 -0.117 0.000 0.969 260 R CA -1.011 55.020 56.100 -0.114 0.000 0.898 260 R CB 1.551 31.796 30.300 -0.091 0.000 1.183 260 R HN 0.184 nan 8.270 nan 0.000 0.456 261 I N 4.431 124.960 120.570 -0.068 0.000 2.396 261 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 261 I C 1.429 177.504 176.117 -0.070 0.000 1.056 261 I CA 0.241 61.498 61.300 -0.073 0.000 1.365 261 I CB 0.798 38.794 38.000 -0.008 0.000 1.407 261 I HN 0.680 nan 8.210 nan 0.000 0.509 262 I N 2.506 123.008 120.570 -0.112 0.000 4.139 262 I HA 0.408 4.578 4.170 -0.000 0.000 0.335 262 I C 0.382 176.450 176.117 -0.082 0.000 1.327 262 I CA -0.074 61.171 61.300 -0.093 0.000 1.112 262 I CB 0.227 38.158 38.000 -0.115 0.000 1.058 262 I HN 0.426 nan 8.210 nan 0.000 0.396 263 K N 1.672 122.011 120.400 -0.103 0.000 2.572 263 K HA 0.406 4.726 4.320 -0.000 0.000 0.263 263 K C -1.432 175.077 176.600 -0.150 0.000 0.932 263 K CA -0.436 55.791 56.287 -0.101 0.000 0.838 263 K CB 2.375 34.821 32.500 -0.090 0.000 1.366 263 K HN 0.096 nan 8.250 nan 0.000 0.425 264 E N 3.300 123.379 120.200 -0.201 0.000 2.191 264 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 264 E C -0.706 175.537 176.600 -0.595 0.000 0.972 264 E CA -0.598 55.560 56.400 -0.403 0.000 0.804 264 E CB 1.739 31.164 29.700 -0.459 0.000 1.110 264 E HN 0.339 nan 8.360 nan 0.000 0.394 265 I N 3.412 123.654 120.570 -0.547 0.000 2.418 265 I HA 0.295 4.464 4.170 -0.000 0.000 0.287 265 I C -1.089 174.799 176.117 -0.381 0.000 1.008 265 I CA -0.761 60.317 61.300 -0.370 0.000 1.104 265 I CB 0.862 38.819 38.000 -0.072 0.000 1.264 265 I HN 0.389 nan 8.210 nan 0.000 0.438 266 F N 6.404 126.388 119.950 0.056 0.000 2.361 266 F HA 0.492 5.019 4.527 -0.000 0.000 0.364 266 F C -2.103 173.738 175.800 0.068 0.000 1.117 266 F CA -2.595 55.432 58.000 0.045 0.000 1.071 266 F CB 0.409 39.414 39.000 0.009 0.000 1.188 266 F HN 0.199 nan 8.300 nan 0.000 0.464 267 P HA 0.221 nan 4.420 nan 0.000 0.272 267 P C -0.112 177.279 177.300 0.150 0.000 1.223 267 P CA -0.327 62.889 63.100 0.192 0.000 0.784 267 P CB 0.741 32.581 31.700 0.233 0.000 0.923 268 T N -1.615 113.005 114.554 0.109 0.000 2.952 268 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 268 T C 0.529 175.247 174.700 0.031 0.000 1.024 268 T CA 0.068 62.207 62.100 0.066 0.000 1.029 268 T CB 1.475 70.375 68.868 0.053 0.000 1.094 268 T HN 0.750 nan 8.240 nan 0.000 0.515 269 G N 1.181 109.975 108.800 -0.009 0.000 2.578 269 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.232 269 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.232 269 G C -0.284 174.580 174.900 -0.059 0.000 1.176 269 G CA -0.338 44.721 45.100 -0.068 0.000 0.968 269 G HN 0.876 nan 8.290 nan 0.000 0.583 270 R N 1.738 122.187 120.500 -0.085 0.000 2.612 270 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 270 R C 1.402 177.710 176.300 0.014 0.000 1.376 270 R CA 0.766 56.834 56.100 -0.054 0.000 1.171 270 R CB -0.083 30.163 30.300 -0.089 0.000 1.151 270 R HN 1.226 nan 8.270 nan 0.000 0.560 271 V N 1.052 120.985 119.914 0.030 0.000 3.605 271 V HA 0.137 4.257 4.120 -0.000 0.000 0.284 271 V C 2.026 178.172 176.094 0.087 0.000 1.386 271 V CA -0.023 62.321 62.300 0.073 0.000 1.053 271 V CB 0.009 31.878 31.823 0.075 0.000 0.857 271 V HN 0.458 nan 8.190 nan 0.000 0.436 272 K N 1.064 121.506 120.400 0.069 0.000 2.071 272 K HA -0.273 4.047 4.320 -0.000 0.000 0.217 272 K C 0.657 177.391 176.600 0.224 0.000 1.054 272 K CA 2.476 58.821 56.287 0.096 0.000 0.937 272 K CB -0.218 32.288 32.500 0.010 0.000 0.719 272 K HN 0.802 nan 8.250 nan 0.000 0.454 273 H N -1.278 117.891 119.070 0.165 0.000 3.149 273 H HA 0.222 4.778 4.556 -0.000 0.000 0.334 273 H C -1.815 173.578 175.328 0.109 0.000 1.000 273 H CA -0.693 55.453 56.048 0.163 0.000 1.415 273 H CB 1.725 31.620 29.762 0.222 0.000 1.819 273 H HN -0.007 nan 8.280 nan 0.000 0.486 274 T N 5.414 120.160 114.554 0.320 0.000 2.937 274 T HA 0.274 4.623 4.350 -0.000 0.000 0.297 274 T C -0.974 173.838 174.700 0.187 0.000 0.991 274 T CA -0.962 61.277 62.100 0.231 0.000 0.990 274 T CB 1.505 70.462 68.868 0.148 0.000 0.991 274 T HN 0.621 nan 8.240 nan 0.000 0.440 275 E N 1.353 121.646 120.200 0.154 0.000 2.410 275 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 275 E C -0.851 175.763 176.600 0.024 0.000 0.937 275 E CA -1.278 55.174 56.400 0.086 0.000 0.793 275 E CB 1.534 31.306 29.700 0.119 0.000 1.314 275 E HN 0.630 nan 8.360 nan 0.000 0.447 276 E N -0.194 120.007 120.200 0.000 0.000 2.199 276 E HA -0.208 4.142 4.350 -0.000 0.000 0.208 276 E C -0.694 175.887 176.600 -0.031 0.000 1.310 276 E CA 0.136 56.516 56.400 -0.034 0.000 0.709 276 E CB -1.650 28.000 29.700 -0.084 0.000 1.127 276 E HN 0.382 nan 8.360 nan 0.000 0.354 277 c N 1.072 119.659 118.600 -0.022 0.000 2.634 277 c HA 0.073 4.642 4.570 -0.000 0.000 0.418 277 c C 1.246 175.360 174.090 0.039 0.000 1.373 277 c CA -0.011 56.329 56.329 0.017 0.000 1.756 277 c CB -0.180 42.352 42.510 0.037 0.000 2.589 277 c HN 0.303 nan 8.230 nan 0.000 0.602 278 T N 3.748 118.359 114.554 0.096 0.000 2.753 278 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 278 T C -0.176 174.652 174.700 0.214 0.000 0.981 278 T CA -0.262 61.934 62.100 0.160 0.000 0.956 278 T CB 0.183 69.189 68.868 0.229 0.000 0.936 278 T HN 0.784 nan 8.240 nan 0.000 0.463 279 c N 2.857 121.540 118.600 0.139 0.000 2.561 279 c HA 1.015 5.585 4.570 -0.000 0.000 0.319 279 c C 0.928 175.034 174.090 0.027 0.000 1.198 279 c CA -0.546 55.844 56.329 0.103 0.000 1.665 279 c CB 1.177 43.726 42.510 0.065 0.000 2.258 279 c HN 1.117 nan 8.230 nan 0.000 0.493 280 G N 0.429 109.236 108.800 0.011 0.000 2.645 280 G HA2 0.677 4.637 3.960 -0.000 0.000 0.292 280 G HA3 0.677 4.637 3.960 -0.000 0.000 0.292 280 G C -1.658 173.157 174.900 -0.142 0.000 1.415 280 G CA -0.493 44.600 45.100 -0.011 0.000 0.785 280 G HN 0.438 nan 8.290 nan 0.000 0.483 281 F N 0.956 120.870 119.950 -0.059 0.000 2.420 281 F HA 0.501 5.028 4.527 -0.000 0.000 0.352 281 F C 1.397 176.774 175.800 -0.704 0.000 1.108 281 F CA 0.214 58.063 58.000 -0.252 0.000 1.162 281 F CB 2.065 40.992 39.000 -0.122 0.000 1.118 281 F HN 0.545 nan 8.300 nan 0.000 0.510 282 A N 2.213 124.684 122.820 -0.580 0.000 2.132 282 A HA 0.338 4.658 4.320 -0.000 0.000 0.213 282 A C 0.630 178.126 177.584 -0.146 0.000 1.154 282 A CA 0.969 52.677 52.037 -0.549 0.000 0.753 282 A CB -0.231 18.599 19.000 -0.283 0.000 0.826 282 A HN 0.739 nan 8.150 nan 0.000 0.469 283 S N -2.891 112.791 115.700 -0.029 0.000 2.660 283 S HA 0.176 4.645 4.470 -0.000 0.000 0.264 283 S C -0.107 174.514 174.600 0.035 0.000 1.131 283 S CA -0.260 57.941 58.200 0.002 0.000 0.846 283 S CB -0.134 63.060 63.200 -0.009 0.000 1.151 283 S HN -0.016 nan 8.310 nan 0.000 0.486 284 N N 0.698 119.389 118.700 -0.015 0.000 2.430 284 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 284 N C 1.154 176.684 175.510 0.032 0.000 1.032 284 N CA 1.341 54.379 53.050 -0.019 0.000 0.893 284 N CB -0.317 38.157 38.487 -0.022 0.000 0.957 284 N HN 0.657 nan 8.380 nan 0.000 0.442 285 K N -0.764 119.653 120.400 0.028 0.000 2.335 285 K HA 0.098 4.418 4.320 -0.000 0.000 0.195 285 K C -0.374 176.218 176.600 -0.013 0.000 1.058 285 K CA 0.582 56.874 56.287 0.007 0.000 0.988 285 K CB 0.586 33.083 32.500 -0.006 0.000 0.880 285 K HN -0.095 nan 8.250 nan 0.000 0.513 286 T N 1.016 115.572 114.554 0.002 0.000 2.881 286 T HA 0.440 4.789 4.350 -0.000 0.000 0.290 286 T C -0.577 174.059 174.700 -0.106 0.000 1.000 286 T CA -0.599 61.461 62.100 -0.067 0.000 0.978 286 T CB 1.869 70.697 68.868 -0.067 0.000 0.997 286 T HN 0.006 nan 8.240 nan 0.000 0.443 287 I N 2.676 123.096 120.570 -0.250 0.000 2.392 287 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 287 I C 0.297 176.294 176.117 -0.201 0.000 0.985 287 I CA -0.619 60.468 61.300 -0.356 0.000 1.221 287 I CB 1.456 39.118 38.000 -0.565 0.000 1.366 287 I HN 0.559 nan 8.210 nan 0.000 0.467 288 E N 4.533 124.705 120.200 -0.047 0.000 2.256 288 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 288 E C -1.608 175.021 176.600 0.049 0.000 0.892 288 E CA -0.717 55.688 56.400 0.008 0.000 0.775 288 E CB 2.414 32.282 29.700 0.280 0.000 1.207 288 E HN 0.490 nan 8.360 nan 0.000 0.420 289 c N 1.540 120.000 118.600 -0.233 0.000 2.609 289 c HA 0.758 5.328 4.570 -0.000 0.000 0.313 289 c C -0.210 173.599 174.090 -0.469 0.000 1.175 289 c CA -0.846 55.418 56.329 -0.108 0.000 1.434 289 c CB 0.927 43.468 42.510 0.053 0.000 2.005 289 c HN 0.798 nan 8.230 nan 0.000 0.471 290 A N 1.707 124.351 122.820 -0.294 0.000 2.260 290 A HA 0.758 5.078 4.320 -0.000 0.000 0.314 290 A C -0.080 177.492 177.584 -0.020 0.000 1.257 290 A CA -0.167 51.730 52.037 -0.232 0.000 0.871 290 A CB 0.061 18.919 19.000 -0.237 0.000 1.166 290 A HN 1.007 nan 8.150 nan 0.000 0.522 291 c N 0.901 119.506 118.600 0.009 0.000 2.924 291 c HA 0.852 5.422 4.570 -0.000 0.000 0.399 291 c C 0.392 174.493 174.090 0.019 0.000 1.795 291 c CA -0.782 55.563 56.329 0.027 0.000 1.685 291 c CB 1.255 43.796 42.510 0.051 0.000 2.218 291 c HN 0.940 nan 8.230 nan 0.000 0.474 292 R N 1.074 121.581 120.500 0.011 0.000 2.534 292 R HA 0.411 4.751 4.340 -0.000 0.000 0.301 292 R C -1.838 174.445 176.300 -0.028 0.000 0.961 292 R CA -0.090 55.997 56.100 -0.021 0.000 0.871 292 R CB 1.185 31.456 30.300 -0.049 0.000 1.170 292 R HN 0.857 nan 8.270 nan 0.000 0.446 293 D N 3.019 123.365 120.400 -0.091 0.000 2.349 293 D HA 0.081 4.721 4.640 -0.000 0.000 0.232 293 D C -0.332 175.736 176.300 -0.388 0.000 1.071 293 D CA -0.280 53.576 54.000 -0.239 0.000 0.832 293 D CB 1.521 42.261 40.800 -0.100 0.000 1.086 293 D HN 0.651 nan 8.370 nan 0.000 0.504 294 N N 1.724 120.000 118.700 -0.708 0.000 2.336 294 N HA 0.047 4.786 4.740 -0.000 0.000 0.189 294 N C 0.323 175.575 175.510 -0.430 0.000 1.113 294 N CA 0.284 53.076 53.050 -0.430 0.000 0.858 294 N CB 0.526 38.876 38.487 -0.229 0.000 0.970 294 N HN 0.160 nan 8.380 nan 0.000 0.471 295 S N -1.570 113.765 115.700 -0.609 0.000 3.056 295 S HA 0.175 4.645 4.470 -0.000 0.000 0.255 295 S C 0.689 174.993 174.600 -0.493 0.000 1.079 295 S CA -0.127 57.718 58.200 -0.591 0.000 0.810 295 S CB -0.048 62.559 63.200 -0.989 0.000 0.810 295 S HN 0.229 nan 8.310 nan 0.000 0.477 296 Y N 1.897 122.127 120.300 -0.117 0.000 2.441 296 Y HA 0.438 4.988 4.550 -0.000 0.000 0.288 296 Y C 1.277 177.120 175.900 -0.094 0.000 1.118 296 Y CA 0.389 58.445 58.100 -0.073 0.000 1.215 296 Y CB 0.086 38.525 38.460 -0.034 0.000 1.118 296 Y HN 0.221 nan 8.280 nan 0.000 0.547 297 T N -1.433 113.128 114.554 0.011 0.000 2.894 297 T HA 0.650 5.000 4.350 -0.000 0.000 0.309 297 T C 0.143 174.781 174.700 -0.103 0.000 1.208 297 T CA -0.153 61.914 62.100 -0.054 0.000 1.016 297 T CB 1.514 70.358 68.868 -0.041 0.000 1.192 297 T HN 0.018 nan 8.240 nan 0.000 0.491 298 A N 2.465 125.191 122.820 -0.156 0.000 2.275 298 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 298 A C 0.764 178.274 177.584 -0.124 0.000 1.201 298 A CA 0.144 52.096 52.037 -0.140 0.000 0.843 298 A CB -0.178 18.731 19.000 -0.152 0.000 0.873 298 A HN 0.692 nan 8.150 nan 0.000 0.492 299 K N 1.109 121.416 120.400 -0.154 0.000 2.270 299 K HA 0.267 4.587 4.320 -0.000 0.000 0.276 299 K C -0.274 176.317 176.600 -0.016 0.000 1.023 299 K CA -0.255 55.995 56.287 -0.062 0.000 0.955 299 K CB 0.747 33.208 32.500 -0.064 0.000 0.975 299 K HN 0.270 nan 8.250 nan 0.000 0.471 300 R N 3.118 123.627 120.500 0.015 0.000 2.340 300 R HA 0.165 4.505 4.340 -0.000 0.000 0.300 300 R C -2.289 174.074 176.300 0.104 0.000 1.069 300 R CA -1.875 54.250 56.100 0.042 0.000 0.984 300 R CB 0.380 30.704 30.300 0.040 0.000 1.003 300 R HN 0.368 nan 8.270 nan 0.000 0.459 301 P HA 0.013 nan 4.420 nan 0.000 0.271 301 P C -1.043 176.413 177.300 0.261 0.000 1.218 301 P CA 0.186 63.387 63.100 0.168 0.000 0.780 301 P CB 0.407 32.188 31.700 0.135 0.000 0.901 302 F N 2.480 122.554 119.950 0.207 0.000 2.539 302 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 302 F C -0.948 175.092 175.800 0.399 0.000 1.148 302 F CA -0.753 57.402 58.000 0.258 0.000 0.940 302 F CB 1.210 40.393 39.000 0.304 0.000 1.194 302 F HN -0.057 nan 8.300 nan 0.000 0.438 303 V N 5.694 125.622 119.914 0.024 0.000 2.481 303 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 303 V C -0.556 175.556 176.094 0.029 0.000 1.042 303 V CA -0.812 61.577 62.300 0.148 0.000 0.928 303 V CB 1.644 33.545 31.823 0.129 0.000 0.986 303 V HN 0.590 nan 8.190 nan 0.000 0.462 304 K N 4.944 125.436 120.400 0.153 0.000 2.483 304 K HA 0.540 4.860 4.320 -0.000 0.000 0.256 304 K C -1.174 175.384 176.600 -0.071 0.000 0.961 304 K CA -0.444 55.839 56.287 -0.006 0.000 0.873 304 K CB 2.057 34.511 32.500 -0.078 0.000 1.107 304 K HN 0.520 nan 8.250 nan 0.000 0.432 305 L N 3.657 124.750 121.223 -0.216 0.000 2.280 305 L HA 0.302 4.642 4.340 -0.000 0.000 0.287 305 L C -0.569 176.146 176.870 -0.260 0.000 1.023 305 L CA -0.663 53.982 54.840 -0.325 0.000 0.819 305 L CB 0.862 42.558 42.059 -0.605 0.000 1.212 305 L HN 0.617 nan 8.230 nan 0.000 0.420 306 N N 4.068 122.663 118.700 -0.175 0.000 2.401 306 N HA 0.026 4.766 4.740 -0.000 0.000 0.255 306 N C 0.714 176.120 175.510 -0.173 0.000 1.110 306 N CA -0.186 52.783 53.050 -0.135 0.000 0.949 306 N CB 1.721 40.170 38.487 -0.063 0.000 1.110 306 N HN 0.573 nan 8.380 nan 0.000 0.490 307 V N 1.105 120.897 119.914 -0.202 0.000 3.573 307 V HA 0.106 4.226 4.120 -0.000 0.000 0.270 307 V C 1.304 177.375 176.094 -0.037 0.000 1.221 307 V CA 0.893 63.058 62.300 -0.225 0.000 1.163 307 V CB -0.469 31.158 31.823 -0.327 0.000 0.847 307 V HN 0.530 nan 8.190 nan 0.000 0.468 308 E N 1.799 121.985 120.200 -0.024 0.000 2.099 308 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 308 E C 2.270 178.876 176.600 0.010 0.000 0.962 308 E CA 1.351 57.756 56.400 0.008 0.000 0.826 308 E CB -0.108 29.595 29.700 0.006 0.000 0.788 308 E HN 0.792 nan 8.360 nan 0.000 0.461 309 T N -1.553 113.000 114.554 -0.002 0.000 3.081 309 T HA -0.013 4.337 4.350 -0.000 0.000 0.255 309 T C 0.180 174.883 174.700 0.005 0.000 1.113 309 T CA 0.152 62.255 62.100 0.005 0.000 1.082 309 T CB 0.027 68.898 68.868 0.005 0.000 0.939 309 T HN -0.107 nan 8.240 nan 0.000 0.506 310 D N 2.345 122.741 120.400 -0.007 0.000 2.705 310 D HA -0.114 4.526 4.640 -0.000 0.000 0.240 310 D C -0.148 176.141 176.300 -0.018 0.000 1.137 310 D CA 1.454 55.455 54.000 0.001 0.000 0.677 310 D CB -1.662 39.168 40.800 0.051 0.000 1.049 310 D HN 0.821 nan 8.370 nan 0.000 0.427 311 T N -2.828 111.701 114.554 -0.041 0.000 2.893 311 T HA 0.832 5.181 4.350 -0.000 0.000 0.291 311 T C -0.307 174.362 174.700 -0.052 0.000 1.028 311 T CA -0.463 61.627 62.100 -0.018 0.000 0.995 311 T CB 2.811 71.687 68.868 0.014 0.000 1.051 311 T HN 0.332 nan 8.240 nan 0.000 0.470 312 A N 1.553 124.362 122.820 -0.019 0.000 2.414 312 A HA 0.831 5.151 4.320 -0.000 0.000 0.306 312 A C -0.761 176.874 177.584 0.085 0.000 1.054 312 A CA -0.814 51.206 52.037 -0.028 0.000 0.724 312 A CB 1.727 20.645 19.000 -0.136 0.000 1.267 312 A HN 0.973 nan 8.150 nan 0.000 0.418 313 E N 1.279 121.577 120.200 0.162 0.000 2.293 313 E HA 0.705 5.055 4.350 -0.000 0.000 0.270 313 E C -1.733 175.066 176.600 0.332 0.000 0.879 313 E CA -0.516 56.023 56.400 0.231 0.000 0.756 313 E CB 1.653 31.548 29.700 0.325 0.000 1.208 313 E HN 0.599 nan 8.360 nan 0.000 0.428 314 I N 3.358 124.015 120.570 0.145 0.000 2.533 314 I HA 0.527 4.696 4.170 -0.000 0.000 0.290 314 I C -0.394 175.625 176.117 -0.164 0.000 1.056 314 I CA -0.698 60.698 61.300 0.159 0.000 1.057 314 I CB 1.934 40.027 38.000 0.156 0.000 1.240 314 I HN 0.365 nan 8.210 nan 0.000 0.423 315 R N 5.023 125.361 120.500 -0.269 0.000 2.740 315 R HA 0.620 4.960 4.340 -0.000 0.000 0.273 315 R C -1.201 175.038 176.300 -0.103 0.000 0.998 315 R CA -1.108 54.677 56.100 -0.524 0.000 0.900 315 R CB 2.599 32.078 30.300 -1.369 0.000 1.223 315 R HN 0.454 nan 8.270 nan 0.000 0.466 316 L N 2.349 123.530 121.223 -0.070 0.000 2.483 316 L HA 0.160 4.500 4.340 -0.000 0.000 0.276 316 L C 0.657 177.592 176.870 0.109 0.000 1.213 316 L CA 0.353 55.219 54.840 0.043 0.000 0.843 316 L CB 0.234 42.288 42.059 -0.009 0.000 1.107 316 L HN 0.437 nan 8.230 nan 0.000 0.487 317 M N 1.819 121.494 119.600 0.124 0.000 2.238 317 M HA -0.046 4.434 4.480 -0.000 0.000 0.350 317 M C 0.942 177.251 176.300 0.014 0.000 1.321 317 M CA 0.052 55.375 55.300 0.038 0.000 1.097 317 M CB 0.754 33.337 32.600 -0.027 0.000 1.713 317 M HN 0.769 nan 8.290 nan 0.000 0.455 318 c N 2.478 121.073 118.600 -0.008 0.000 2.514 318 c HA 0.000 4.570 4.570 -0.000 0.000 0.271 318 c C 1.647 175.733 174.090 -0.007 0.000 1.399 318 c CA 0.410 56.741 56.329 0.003 0.000 1.765 318 c CB -0.512 41.998 42.510 0.001 0.000 1.893 318 c HN 0.896 nan 8.230 nan 0.000 0.531 319 T N 1.061 115.570 114.554 -0.075 0.000 2.939 319 T HA -0.044 4.306 4.350 -0.000 0.000 0.319 319 T C 1.223 175.823 174.700 -0.167 0.000 1.082 319 T CA 0.764 62.780 62.100 -0.140 0.000 1.133 319 T CB 0.458 69.184 68.868 -0.237 0.000 1.019 319 T HN 0.771 nan 8.240 nan 0.000 0.548 320 E N 1.743 121.781 120.200 -0.271 0.000 2.427 320 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 320 E C 0.376 176.416 176.600 -0.933 0.000 1.028 320 E CA 0.315 56.393 56.400 -0.537 0.000 0.864 320 E CB -0.097 29.412 29.700 -0.318 0.000 0.813 320 E HN 0.500 nan 8.360 nan 0.000 0.514 321 T N 2.515 116.716 114.554 -0.588 0.000 3.688 321 T HA 0.097 4.447 4.350 -0.000 0.000 0.307 321 T C -0.925 173.492 174.700 -0.472 0.000 1.382 321 T CA -0.423 61.354 62.100 -0.539 0.000 1.136 321 T CB -0.704 67.894 68.868 -0.450 0.000 1.207 321 T HN 0.085 nan 8.240 nan 0.000 0.854 322 Y N 1.503 121.680 120.300 -0.205 0.000 2.632 322 Y HA 0.120 4.669 4.550 -0.000 0.000 0.329 322 Y C 1.252 177.030 175.900 -0.203 0.000 1.174 322 Y CA -1.208 56.784 58.100 -0.179 0.000 1.469 322 Y CB 0.043 38.431 38.460 -0.121 0.000 1.242 322 Y HN 0.456 nan 8.280 nan 0.000 0.540 323 L N 1.484 122.680 121.223 -0.045 0.000 2.607 323 L HA 0.111 4.450 4.340 -0.000 0.000 0.228 323 L C 0.662 177.510 176.870 -0.037 0.000 1.123 323 L CA 0.150 54.928 54.840 -0.103 0.000 0.890 323 L CB 0.019 42.000 42.059 -0.130 0.000 1.103 323 L HN 0.601 nan 8.230 nan 0.000 0.468 324 D N -0.142 120.248 120.400 -0.016 0.000 2.423 324 D HA 0.302 4.941 4.640 -0.000 0.000 0.255 324 D C -0.406 175.881 176.300 -0.022 0.000 1.174 324 D CA 0.246 54.233 54.000 -0.023 0.000 1.008 324 D CB 1.558 42.334 40.800 -0.039 0.000 1.101 324 D HN -0.198 nan 8.370 nan 0.000 0.516 325 T N 1.701 116.235 114.554 -0.033 0.000 2.991 325 T HA 0.416 4.766 4.350 -0.000 0.000 0.303 325 T C -2.510 172.155 174.700 -0.059 0.000 1.015 325 T CA -0.963 61.111 62.100 -0.043 0.000 1.007 325 T CB 2.086 70.924 68.868 -0.049 0.000 1.034 325 T HN 0.147 nan 8.240 nan 0.000 0.446 326 P HA 0.461 nan 4.420 nan 0.000 0.272 326 P C -0.551 176.725 177.300 -0.041 0.000 1.254 326 P CA -0.557 62.513 63.100 -0.051 0.000 0.795 326 P CB 0.507 32.175 31.700 -0.054 0.000 1.022 327 R N -1.323 119.162 120.500 -0.024 0.000 2.687 327 R HA 0.534 4.874 4.340 -0.000 0.000 0.265 327 R C -3.168 173.143 176.300 0.019 0.000 1.048 327 R CA -1.745 54.352 56.100 -0.005 0.000 0.884 327 R CB 0.501 30.828 30.300 0.045 0.000 1.258 327 R HN 0.159 nan 8.270 nan 0.000 0.469 328 P HA 0.170 nan 4.420 nan 0.000 0.293 328 P C -0.856 176.515 177.300 0.120 0.000 1.304 328 P CA -0.305 62.826 63.100 0.052 0.000 0.767 328 P CB 0.350 32.064 31.700 0.023 0.000 1.247 329 D N -0.066 120.388 120.400 0.089 0.000 2.400 329 D HA 0.055 4.695 4.640 -0.000 0.000 0.238 329 D C -0.059 176.294 176.300 0.089 0.000 1.157 329 D CA 0.456 54.495 54.000 0.065 0.000 0.889 329 D CB -0.077 40.744 40.800 0.034 0.000 1.199 329 D HN 0.242 nan 8.370 nan 0.000 0.436 330 D N -0.186 120.184 120.400 -0.051 0.000 2.455 330 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 330 D C 1.559 177.742 176.300 -0.194 0.000 1.138 330 D CA 0.731 54.561 54.000 -0.283 0.000 0.877 330 D CB 0.776 41.409 40.800 -0.279 0.000 1.187 330 D HN 0.591 nan 8.370 nan 0.000 0.451 331 G N 1.643 110.256 108.800 -0.311 0.000 2.179 331 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 331 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 331 G C 1.036 175.998 174.900 0.103 0.000 0.977 331 G CA 0.845 45.907 45.100 -0.063 0.000 0.641 331 G HN 0.628 nan 8.290 nan 0.000 0.533 332 S N -0.545 115.264 115.700 0.181 0.000 2.593 332 S HA 0.439 4.909 4.470 -0.000 0.000 0.217 332 S C 0.926 175.586 174.600 0.100 0.000 0.966 332 S CA 0.056 58.328 58.200 0.119 0.000 0.914 332 S CB 0.006 63.263 63.200 0.094 0.000 0.776 332 S HN 0.513 nan 8.310 nan 0.000 0.523 333 I N 4.057 124.713 120.570 0.144 0.000 2.322 333 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 333 I C 0.851 176.989 176.117 0.035 0.000 1.060 333 I CA -0.415 60.892 61.300 0.011 0.000 1.309 333 I CB 0.754 38.655 38.000 -0.165 0.000 1.415 333 I HN 0.249 nan 8.210 nan 0.000 0.492 334 T N 2.696 117.255 114.554 0.008 0.000 2.816 334 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 334 T C 0.536 175.233 174.700 -0.005 0.000 0.993 334 T CA 0.059 62.163 62.100 0.007 0.000 0.994 334 T CB 1.670 70.538 68.868 0.000 0.000 1.025 334 T HN 1.023 nan 8.240 nan 0.000 0.529 335 G N 1.321 110.118 108.800 -0.005 0.000 2.685 335 G HA2 0.128 4.088 3.960 -0.000 0.000 0.387 335 G HA3 0.128 4.088 3.960 -0.000 0.000 0.387 335 G C -2.790 172.104 174.900 -0.009 0.000 1.324 335 G CA -0.478 44.615 45.100 -0.012 0.000 0.878 335 G HN 0.909 nan 8.290 nan 0.000 0.527 336 P HA 0.471 nan 4.420 nan 0.000 0.306 336 P C 1.377 178.668 177.300 -0.015 0.000 1.309 336 P CA 0.121 63.213 63.100 -0.013 0.000 0.759 336 P CB 0.282 31.971 31.700 -0.019 0.000 1.314 337 c N -0.181 118.410 118.600 -0.014 0.000 2.398 337 c HA -0.119 4.451 4.570 -0.000 0.000 0.279 337 c C 2.301 176.371 174.090 -0.032 0.000 1.250 337 c CA 1.357 57.678 56.329 -0.013 0.000 1.786 337 c CB -1.430 41.074 42.510 -0.009 0.000 2.018 337 c HN 0.635 nan 8.230 nan 0.000 0.494 338 E N 0.927 121.098 120.200 -0.049 0.000 2.435 338 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 338 E C 0.672 177.233 176.600 -0.064 0.000 1.029 338 E CA 0.256 56.616 56.400 -0.067 0.000 0.865 338 E CB -0.423 29.229 29.700 -0.081 0.000 0.833 338 E HN 0.484 nan 8.360 nan 0.000 0.510 339 S N 2.455 118.121 115.700 -0.055 0.000 2.560 339 S HA 0.058 4.528 4.470 -0.000 0.000 0.284 339 S C 0.982 175.534 174.600 -0.080 0.000 1.327 339 S CA -0.461 57.702 58.200 -0.062 0.000 1.055 339 S CB 0.718 63.887 63.200 -0.052 0.000 0.868 339 S HN 0.188 nan 8.310 nan 0.000 0.506 340 N N 2.318 120.972 118.700 -0.077 0.000 2.080 340 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 340 N C 1.799 177.230 175.510 -0.131 0.000 1.036 340 N CA 1.531 54.534 53.050 -0.078 0.000 0.846 340 N CB -0.567 37.899 38.487 -0.036 0.000 1.015 340 N HN 0.703 nan 8.380 nan 0.000 0.423 341 G N -0.096 108.622 108.800 -0.138 0.000 2.808 341 G HA2 0.048 4.008 3.960 -0.000 0.000 0.210 341 G HA3 0.048 4.008 3.960 -0.000 0.000 0.210 341 G C 0.118 174.975 174.900 -0.072 0.000 1.177 341 G CA 0.017 45.067 45.100 -0.084 0.000 0.853 341 G HN 0.120 nan 8.290 nan 0.000 0.625 342 D N -0.249 120.093 120.400 -0.097 0.000 2.326 342 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 342 D C -0.033 176.215 176.300 -0.086 0.000 1.001 342 D CA -0.483 53.473 54.000 -0.073 0.000 0.961 342 D CB 1.548 42.315 40.800 -0.055 0.000 1.183 342 D HN 0.101 nan 8.370 nan 0.000 0.502 343 K N -0.200 120.163 120.400 -0.062 0.000 3.016 343 K HA -0.186 4.134 4.320 -0.000 0.000 0.262 343 K C 1.047 177.601 176.600 -0.077 0.000 1.043 343 K CA 0.588 56.838 56.287 -0.062 0.000 0.761 343 K CB -1.207 31.261 32.500 -0.054 0.000 1.230 343 K HN 0.604 nan 8.250 nan 0.000 0.485 344 G N 0.365 109.119 108.800 -0.077 0.000 2.777 344 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.211 344 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.211 344 G C 0.309 175.140 174.900 -0.116 0.000 1.149 344 G CA 0.448 45.495 45.100 -0.090 0.000 0.785 344 G HN 0.416 nan 8.290 nan 0.000 0.536 345 S N -0.060 115.574 115.700 -0.110 0.000 2.565 345 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 345 S C 0.520 175.052 174.600 -0.113 0.000 1.309 345 S CA 0.515 58.634 58.200 -0.136 0.000 1.043 345 S CB 1.088 64.219 63.200 -0.116 0.000 0.939 345 S HN 1.719 nan 8.310 nan 0.000 0.504 346 G N 1.510 110.238 108.800 -0.121 0.000 2.756 346 G HA2 0.434 4.394 3.960 -0.000 0.000 0.678 346 G HA3 0.434 4.394 3.960 -0.000 0.000 0.678 346 G C -0.027 174.815 174.900 -0.097 0.000 1.349 346 G CA -0.365 44.680 45.100 -0.092 0.000 0.847 346 G HN 2.280 nan 8.290 nan 0.000 0.548 347 G N -1.521 107.239 108.800 -0.066 0.000 2.320 347 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 347 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 347 G C -1.524 173.370 174.900 -0.012 0.000 1.306 347 G CA 0.172 45.238 45.100 -0.057 0.000 0.836 347 G HN 1.853 nan 8.290 nan 0.000 0.517 348 I N -0.256 120.304 120.570 -0.017 0.000 2.775 348 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 348 I C -0.319 175.715 176.117 -0.139 0.000 1.287 348 I CA -0.956 60.351 61.300 0.011 0.000 1.029 348 I CB 2.186 40.217 38.000 0.051 0.000 1.282 348 I HN 0.657 nan 8.210 nan 0.000 0.426 349 K N 4.262 124.368 120.400 -0.490 0.000 2.401 349 K HA 0.455 4.775 4.320 -0.000 0.000 0.278 349 K C -0.339 176.184 176.600 -0.129 0.000 1.018 349 K CA 0.104 56.103 56.287 -0.480 0.000 0.981 349 K CB 0.803 32.705 32.500 -0.997 0.000 0.933 349 K HN 0.750 nan 8.250 nan 0.000 0.477 350 G N 1.934 110.731 108.800 -0.006 0.000 2.495 350 G HA2 0.504 4.464 3.960 -0.000 0.000 0.318 350 G HA3 0.504 4.464 3.960 -0.000 0.000 0.318 350 G C -0.455 174.556 174.900 0.183 0.000 1.257 350 G CA -0.910 44.249 45.100 0.099 0.000 0.962 350 G HN 0.753 nan 8.290 nan 0.000 0.483 351 G N -0.639 108.283 108.800 0.202 0.000 2.491 351 G HA2 0.493 4.453 3.960 -0.000 0.000 0.242 351 G HA3 0.493 4.453 3.960 -0.000 0.000 0.242 351 G C -1.132 173.958 174.900 0.316 0.000 1.266 351 G CA -0.060 45.172 45.100 0.220 0.000 0.844 351 G HN 0.901 nan 8.290 nan 0.000 0.571 352 F N 1.924 121.903 119.950 0.048 0.000 2.683 352 F HA 0.497 5.024 4.527 -0.000 0.000 0.333 352 F C -1.422 174.311 175.800 -0.111 0.000 1.160 352 F CA -1.082 56.861 58.000 -0.094 0.000 1.099 352 F CB 1.046 40.004 39.000 -0.071 0.000 1.344 352 F HN 0.601 nan 8.300 nan 0.000 0.534 353 V N 5.513 125.042 119.914 -0.642 0.000 3.049 353 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 353 V C -1.424 174.285 176.094 -0.642 0.000 1.148 353 V CA -0.560 61.377 62.300 -0.606 0.000 0.990 353 V CB 2.496 34.223 31.823 -0.159 0.000 1.039 353 V HN 0.844 nan 8.190 nan 0.000 0.430 354 H N 2.818 121.715 119.070 -0.289 0.000 2.467 354 H HA 0.547 5.103 4.556 -0.000 0.000 0.331 354 H C -0.363 175.015 175.328 0.083 0.000 1.120 354 H CA -0.193 55.803 56.048 -0.087 0.000 1.270 354 H CB 1.349 31.069 29.762 -0.070 0.000 1.466 354 H HN 0.598 nan 8.280 nan 0.000 0.504 355 Q N 2.994 122.989 119.800 0.325 0.000 2.394 355 Q HA 0.295 4.635 4.340 -0.000 0.000 0.259 355 Q C -0.845 175.306 176.000 0.252 0.000 1.021 355 Q CA -0.845 55.147 55.803 0.315 0.000 0.805 355 Q CB 0.487 29.542 28.738 0.528 0.000 1.226 355 Q HN 0.612 nan 8.270 nan 0.000 0.476 356 R N 3.832 124.439 120.500 0.178 0.000 2.198 356 R HA 0.405 4.745 4.340 -0.000 0.000 0.339 356 R C -0.390 175.978 176.300 0.113 0.000 1.020 356 R CA 0.065 56.243 56.100 0.130 0.000 0.864 356 R CB 0.972 31.321 30.300 0.081 0.000 1.105 356 R HN 0.496 nan 8.270 nan 0.000 0.463 357 M N 0.606 120.278 119.600 0.119 0.000 2.762 357 M HA 0.358 4.838 4.480 -0.000 0.000 0.306 357 M C 1.241 177.579 176.300 0.064 0.000 1.223 357 M CA -0.442 54.915 55.300 0.095 0.000 0.896 357 M CB 1.699 34.369 32.600 0.116 0.000 1.684 357 M HN 0.679 nan 8.290 nan 0.000 0.491 358 A N 0.013 122.861 122.820 0.046 0.000 1.873 358 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 358 A C 1.639 179.241 177.584 0.029 0.000 1.193 358 A CA 2.191 54.246 52.037 0.030 0.000 0.629 358 A CB -0.503 18.510 19.000 0.020 0.000 0.826 358 A HN 0.691 nan 8.150 nan 0.000 0.447 359 S N -1.283 114.437 115.700 0.033 0.000 2.711 359 S HA 0.357 4.827 4.470 -0.000 0.000 0.247 359 S C -0.182 174.444 174.600 0.043 0.000 1.079 359 S CA -0.375 57.843 58.200 0.030 0.000 1.050 359 S CB -0.037 63.174 63.200 0.019 0.000 0.885 359 S HN 0.558 nan 8.310 nan 0.000 0.498 360 K N 1.118 121.558 120.400 0.067 0.000 2.568 360 K HA 0.535 4.855 4.320 -0.000 0.000 0.273 360 K C -2.143 174.540 176.600 0.140 0.000 0.951 360 K CA -0.636 55.711 56.287 0.099 0.000 0.854 360 K CB 1.774 34.330 32.500 0.093 0.000 1.424 360 K HN 0.221 nan 8.250 nan 0.000 0.427 361 I N 1.807 122.480 120.570 0.172 0.000 2.499 361 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 361 I C -0.489 175.746 176.117 0.195 0.000 1.048 361 I CA -0.440 60.974 61.300 0.189 0.000 1.062 361 I CB 1.787 39.875 38.000 0.147 0.000 1.238 361 I HN 0.714 nan 8.210 nan 0.000 0.426 362 G N 6.545 115.446 108.800 0.169 0.000 2.367 362 G HA2 0.571 4.530 3.960 -0.000 0.000 0.314 362 G HA3 0.571 4.530 3.960 -0.000 0.000 0.314 362 G C -0.866 173.937 174.900 -0.162 0.000 1.130 362 G CA -0.633 44.312 45.100 -0.259 0.000 0.864 362 G HN 0.629 nan 8.290 nan 0.000 0.486 363 R N 0.892 121.179 120.500 -0.354 0.000 2.439 363 R HA 0.300 4.640 4.340 -0.000 0.000 0.310 363 R C -1.449 174.570 176.300 -0.468 0.000 0.955 363 R CA -0.518 55.447 56.100 -0.224 0.000 0.853 363 R CB 1.919 32.251 30.300 0.054 0.000 1.171 363 R HN 0.560 nan 8.270 nan 0.000 0.449 364 W N 3.005 124.033 121.300 -0.453 0.000 2.520 364 W HA 0.438 5.098 4.660 -0.000 0.000 0.323 364 W C -0.485 175.818 176.519 -0.360 0.000 1.062 364 W CA -0.234 56.887 57.345 -0.373 0.000 1.215 364 W CB 1.005 30.196 29.460 -0.449 0.000 1.340 364 W HN 0.444 nan 8.180 nan 0.000 0.516 365 Y N 0.934 121.374 120.300 0.233 0.000 2.581 365 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 365 Y C 0.180 176.198 175.900 0.196 0.000 1.036 365 Y CA -1.327 56.904 58.100 0.218 0.000 1.042 365 Y CB 2.252 40.787 38.460 0.125 0.000 1.289 365 Y HN 0.303 nan 8.280 nan 0.000 0.471 366 S N 1.617 117.517 115.700 0.332 0.000 2.570 366 S HA 0.948 5.418 4.470 -0.000 0.000 0.286 366 S C -1.070 173.650 174.600 0.200 0.000 1.099 366 S CA -0.983 57.373 58.200 0.260 0.000 0.913 366 S CB 2.657 65.945 63.200 0.146 0.000 1.085 366 S HN 0.880 nan 8.310 nan 0.000 0.480 367 R N -0.404 120.220 120.500 0.207 0.000 2.739 367 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 367 R C -0.598 175.777 176.300 0.125 0.000 1.010 367 R CA -0.735 55.431 56.100 0.110 0.000 0.897 367 R CB 0.554 30.845 30.300 -0.015 0.000 1.236 367 R HN 0.747 nan 8.270 nan 0.000 0.466 368 T N -0.321 114.278 114.554 0.075 0.000 2.855 368 T HA 0.045 4.395 4.350 -0.000 0.000 0.322 368 T C 1.029 175.773 174.700 0.074 0.000 1.088 368 T CA -0.377 61.761 62.100 0.063 0.000 1.104 368 T CB 0.461 69.342 68.868 0.021 0.000 0.996 368 T HN 0.598 nan 8.240 nan 0.000 0.549 369 M N 1.341 120.979 119.600 0.063 0.000 2.236 369 M HA 0.163 4.642 4.480 -0.000 0.000 0.266 369 M C 1.428 177.754 176.300 0.042 0.000 1.070 369 M CA 0.894 56.231 55.300 0.062 0.000 1.137 369 M CB -0.495 32.132 32.600 0.045 0.000 1.378 369 M HN 0.806 nan 8.290 nan 0.000 0.426 370 S N -0.111 115.604 115.700 0.025 0.000 2.537 370 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 370 S C 0.991 175.592 174.600 0.002 0.000 1.272 370 S CA -0.408 57.798 58.200 0.010 0.000 1.050 370 S CB 0.728 63.928 63.200 -0.001 0.000 0.961 370 S HN 0.329 nan 8.310 nan 0.000 0.496 371 K N 2.449 122.849 120.400 0.001 0.000 2.288 371 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 371 K C 1.207 177.796 176.600 -0.017 0.000 1.048 371 K CA 1.198 57.484 56.287 -0.002 0.000 0.956 371 K CB -0.001 32.502 32.500 0.006 0.000 0.746 371 K HN 0.579 nan 8.250 nan 0.000 0.461 372 T N -0.033 114.506 114.554 -0.025 0.000 2.978 372 T HA 0.127 4.476 4.350 -0.000 0.000 0.248 372 T C 0.313 174.976 174.700 -0.061 0.000 1.018 372 T CA 0.295 62.372 62.100 -0.038 0.000 1.026 372 T CB 0.560 69.410 68.868 -0.029 0.000 1.032 372 T HN -0.003 nan 8.240 nan 0.000 0.485 373 K N 1.050 121.413 120.400 -0.061 0.000 2.352 373 K HA 0.524 4.843 4.320 -0.000 0.000 0.240 373 K C -0.573 175.953 176.600 -0.124 0.000 1.017 373 K CA -0.859 55.373 56.287 -0.091 0.000 0.851 373 K CB 1.879 34.348 32.500 -0.051 0.000 1.261 373 K HN -0.132 nan 8.250 nan 0.000 0.451 374 R N 1.615 121.984 120.500 -0.218 0.000 4.071 374 R HA 0.266 4.605 4.340 -0.000 0.000 0.220 374 R C -0.533 175.721 176.300 -0.076 0.000 1.614 374 R CA -0.112 55.801 56.100 -0.311 0.000 1.505 374 R CB 0.059 29.781 30.300 -0.964 0.000 1.384 374 R HN 0.215 nan 8.270 nan 0.000 0.758 375 M N 0.768 120.367 119.600 -0.003 0.000 2.263 375 M HA 0.395 4.875 4.480 -0.000 0.000 0.295 375 M C 0.345 176.678 176.300 0.055 0.000 1.028 375 M CA -0.562 54.771 55.300 0.056 0.000 0.921 375 M CB 1.615 34.239 32.600 0.040 0.000 1.601 375 M HN 0.574 nan 8.290 nan 0.000 0.440 376 G N 2.922 111.765 108.800 0.073 0.000 2.795 376 G HA2 0.041 4.001 3.960 -0.000 0.000 0.664 376 G HA3 0.041 4.001 3.960 -0.000 0.000 0.664 376 G C -1.307 173.631 174.900 0.064 0.000 1.381 376 G CA -0.713 44.422 45.100 0.057 0.000 0.853 376 G HN 0.734 nan 8.290 nan 0.000 0.545 377 M N 0.567 120.192 119.600 0.041 0.000 2.265 377 M HA 0.620 5.100 4.480 -0.000 0.000 0.262 377 M C 0.017 176.316 176.300 -0.001 0.000 1.026 377 M CA 0.463 55.788 55.300 0.042 0.000 0.987 377 M CB 1.489 34.111 32.600 0.035 0.000 1.937 377 M HN 1.855 nan 8.290 nan 0.000 0.481 378 G N 3.036 111.872 108.800 0.060 0.000 2.410 378 G HA2 0.661 4.621 3.960 -0.000 0.000 0.330 378 G HA3 0.661 4.621 3.960 -0.000 0.000 0.330 378 G C -1.931 172.951 174.900 -0.031 0.000 1.142 378 G CA -0.607 44.472 45.100 -0.033 0.000 0.902 378 G HN 0.749 nan 8.290 nan 0.000 0.491 379 L N 0.854 121.943 121.223 -0.223 0.000 2.317 379 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 379 L C -1.351 175.380 176.870 -0.232 0.000 1.024 379 L CA -0.945 53.837 54.840 -0.096 0.000 0.810 379 L CB 1.091 43.082 42.059 -0.113 0.000 1.240 379 L HN 0.535 nan 8.230 nan 0.000 0.427 380 Y N 3.325 123.661 120.300 0.060 0.000 2.545 380 Y HA 0.775 5.325 4.550 -0.000 0.000 0.348 380 Y C -0.630 175.231 175.900 -0.064 0.000 1.002 380 Y CA -0.901 57.206 58.100 0.011 0.000 1.039 380 Y CB 2.330 40.794 38.460 0.007 0.000 1.271 380 Y HN 0.432 nan 8.280 nan 0.000 0.467 381 V N 2.168 122.020 119.914 -0.104 0.000 3.012 381 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 381 V C -1.800 174.067 176.094 -0.379 0.000 1.166 381 V CA -0.758 61.209 62.300 -0.555 0.000 0.974 381 V CB 2.265 33.249 31.823 -1.398 0.000 1.040 381 V HN 0.797 nan 8.190 nan 0.000 0.428 382 K N 4.061 124.185 120.400 -0.460 0.000 2.550 382 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 382 K C -2.265 174.097 176.600 -0.398 0.000 0.943 382 K CA -0.509 55.610 56.287 -0.280 0.000 0.806 382 K CB 1.764 34.211 32.500 -0.088 0.000 1.289 382 K HN 0.641 nan 8.250 nan 0.000 0.435 383 Y N 3.507 123.750 120.300 -0.095 0.000 2.326 383 Y HA 0.260 4.809 4.550 -0.000 0.000 0.337 383 Y C 0.414 176.302 175.900 -0.020 0.000 1.023 383 Y CA 0.200 58.268 58.100 -0.054 0.000 1.143 383 Y CB 1.002 39.432 38.460 -0.050 0.000 1.183 383 Y HN 0.806 nan 8.280 nan 0.000 0.485 384 D N 0.701 121.173 120.400 0.121 0.000 3.605 384 D HA -0.159 4.481 4.640 -0.000 0.000 0.258 384 D C 0.642 176.958 176.300 0.026 0.000 1.916 384 D CA 1.637 55.682 54.000 0.075 0.000 1.155 384 D CB -0.782 40.064 40.800 0.077 0.000 0.854 384 D HN 1.067 nan 8.370 nan 0.000 1.047 385 G N 0.076 108.883 108.800 0.011 0.000 2.698 385 G HA2 0.038 3.997 3.960 -0.000 0.000 0.233 385 G HA3 0.038 3.997 3.960 -0.000 0.000 0.233 385 G C -0.933 173.938 174.900 -0.050 0.000 1.352 385 G CA 0.634 45.724 45.100 -0.017 0.000 0.879 385 G HN 0.877 nan 8.290 nan 0.000 0.567 386 D N -0.003 120.353 120.400 -0.073 0.000 2.505 386 D HA 0.602 5.242 4.640 -0.000 0.000 0.250 386 D C -1.261 174.936 176.300 -0.172 0.000 1.164 386 D CA -2.095 51.828 54.000 -0.129 0.000 0.870 386 D CB 1.714 42.480 40.800 -0.056 0.000 1.160 386 D HN 0.017 nan 8.370 nan 0.000 0.549 387 P HA -0.032 nan 4.420 nan 0.000 0.225 387 P C 1.026 178.188 177.300 -0.230 0.000 1.148 387 P CA 0.523 63.363 63.100 -0.434 0.000 0.779 387 P CB 0.146 31.255 31.700 -0.985 0.000 0.780 388 W N 0.182 121.309 121.300 -0.287 0.000 2.436 388 W HA 0.028 4.688 4.660 -0.000 0.000 0.284 388 W C 1.902 178.359 176.519 -0.103 0.000 1.225 388 W CA 1.945 59.195 57.345 -0.158 0.000 1.271 388 W CB -1.615 27.796 29.460 -0.081 0.000 1.114 388 W HN 0.140 nan 8.180 nan 0.000 0.559 389 T N -4.613 110.016 114.554 0.124 0.000 3.004 389 T HA 0.118 4.467 4.350 -0.000 0.000 0.266 389 T C -0.244 174.462 174.700 0.011 0.000 0.986 389 T CA -0.191 61.945 62.100 0.061 0.000 0.902 389 T CB 0.083 68.991 68.868 0.067 0.000 1.118 389 T HN -0.337 nan 8.240 nan 0.000 0.522 390 D N 2.669 123.057 120.400 -0.020 0.000 2.339 390 D HA 0.357 4.997 4.640 -0.000 0.000 0.241 390 D C 1.147 177.416 176.300 -0.052 0.000 1.183 390 D CA 0.042 54.018 54.000 -0.041 0.000 0.859 390 D CB 1.508 42.270 40.800 -0.062 0.000 1.067 390 D HN 0.367 nan 8.370 nan 0.000 0.484 391 S N 1.340 117.015 115.700 -0.041 0.000 2.548 391 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 391 S C 0.560 175.119 174.600 -0.069 0.000 0.976 391 S CA -0.456 57.716 58.200 -0.046 0.000 0.908 391 S CB 0.139 63.324 63.200 -0.025 0.000 0.781 391 S HN 0.280 nan 8.310 nan 0.000 0.519 392 D N 3.065 123.427 120.400 -0.064 0.000 2.548 392 D HA 0.332 4.972 4.640 -0.000 0.000 0.231 392 D C 0.435 176.677 176.300 -0.098 0.000 1.142 392 D CA 0.663 54.623 54.000 -0.067 0.000 0.866 392 D CB 0.656 41.426 40.800 -0.050 0.000 1.190 392 D HN 0.495 nan 8.370 nan 0.000 0.469 393 A N 2.281 125.044 122.820 -0.094 0.000 2.407 393 A HA 0.221 4.541 4.320 -0.000 0.000 0.248 393 A C -0.099 177.432 177.584 -0.089 0.000 1.082 393 A CA -0.459 51.508 52.037 -0.115 0.000 0.785 393 A CB 0.248 19.193 19.000 -0.092 0.000 1.020 393 A HN 0.396 nan 8.150 nan 0.000 0.489 394 L N 1.562 122.720 121.223 -0.107 0.000 2.380 394 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 394 L C 1.031 177.942 176.870 0.069 0.000 1.138 394 L CA 0.334 55.147 54.840 -0.045 0.000 0.832 394 L CB 0.533 42.533 42.059 -0.098 0.000 1.124 394 L HN 0.769 nan 8.230 nan 0.000 0.454 395 A N 4.067 126.912 122.820 0.042 0.000 2.454 395 A HA 0.324 4.644 4.320 -0.000 0.000 0.260 395 A C -0.220 177.388 177.584 0.040 0.000 1.106 395 A CA -0.428 51.629 52.037 0.033 0.000 0.780 395 A CB -0.192 18.804 19.000 -0.008 0.000 1.044 395 A HN 0.617 nan 8.150 nan 0.000 0.498 396 L N 3.954 125.166 121.223 -0.017 0.000 2.456 396 L HA 0.252 4.592 4.340 -0.000 0.000 0.277 396 L C 1.275 178.014 176.870 -0.219 0.000 1.124 396 L CA 1.100 55.755 54.840 -0.308 0.000 0.880 396 L CB 0.517 42.426 42.059 -0.249 0.000 1.192 396 L HN 0.732 nan 8.230 nan 0.000 0.463 397 S N 3.240 118.797 115.700 -0.238 0.000 2.427 397 S HA 0.484 4.954 4.470 -0.000 0.000 0.224 397 S C 0.659 175.237 174.600 -0.036 0.000 1.047 397 S CA 0.456 58.628 58.200 -0.046 0.000 0.953 397 S CB -0.088 63.186 63.200 0.123 0.000 0.824 397 S HN 0.986 nan 8.310 nan 0.000 0.502 398 G N -0.266 108.462 108.800 -0.119 0.000 2.506 398 G HA2 0.481 4.441 3.960 -0.000 0.000 0.292 398 G HA3 0.481 4.441 3.960 -0.000 0.000 0.292 398 G C -1.939 172.879 174.900 -0.136 0.000 1.425 398 G CA -0.456 44.594 45.100 -0.082 0.000 0.788 398 G HN 0.216 nan 8.290 nan 0.000 0.490 399 V N 1.626 121.495 119.914 -0.075 0.000 2.333 399 V HA 0.292 4.411 4.120 -0.000 0.000 0.274 399 V C 0.987 177.027 176.094 -0.089 0.000 1.028 399 V CA -0.154 62.101 62.300 -0.075 0.000 0.851 399 V CB 1.081 32.888 31.823 -0.027 0.000 1.000 399 V HN 0.783 nan 8.190 nan 0.000 0.456 400 M N 3.901 123.382 119.600 -0.197 0.000 2.466 400 M HA 0.184 4.664 4.480 -0.000 0.000 0.265 400 M C -0.088 176.157 176.300 -0.092 0.000 1.122 400 M CA 1.025 56.110 55.300 -0.359 0.000 1.157 400 M CB 0.591 32.711 32.600 -0.800 0.000 1.352 400 M HN 0.432 nan 8.290 nan 0.000 0.464 401 V N 0.927 120.813 119.914 -0.047 0.000 2.524 401 V HA 0.217 4.337 4.120 -0.000 0.000 0.297 401 V C -0.070 176.030 176.094 0.010 0.000 1.035 401 V CA -1.139 61.167 62.300 0.011 0.000 0.867 401 V CB 1.680 33.527 31.823 0.040 0.000 1.004 401 V HN 0.370 nan 8.190 nan 0.000 0.426 402 S N 4.527 120.230 115.700 0.006 0.000 2.576 402 S HA 0.183 4.653 4.470 -0.000 0.000 0.272 402 S C 1.203 175.815 174.600 0.020 0.000 1.352 402 S CA -0.020 58.185 58.200 0.008 0.000 1.021 402 S CB 0.660 63.859 63.200 -0.002 0.000 0.887 402 S HN 0.802 nan 8.310 nan 0.000 0.542 403 M N 0.802 120.415 119.600 0.021 0.000 2.337 403 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 403 M C 1.227 177.543 176.300 0.027 0.000 1.067 403 M CA 1.718 57.033 55.300 0.026 0.000 1.074 403 M CB -0.735 31.878 32.600 0.021 0.000 1.395 403 M HN 0.827 nan 8.290 nan 0.000 0.431 404 E N 0.153 120.366 120.200 0.022 0.000 2.478 404 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 404 E C -0.045 176.572 176.600 0.028 0.000 1.045 404 E CA 0.311 56.724 56.400 0.021 0.000 0.868 404 E CB 0.126 29.833 29.700 0.012 0.000 0.885 404 E HN 0.454 nan 8.360 nan 0.000 0.505 405 E N 0.760 120.981 120.200 0.035 0.000 2.221 405 E HA 0.288 4.638 4.350 -0.000 0.000 0.268 405 E C -2.457 174.191 176.600 0.080 0.000 0.933 405 E CA -2.528 53.898 56.400 0.044 0.000 0.809 405 E CB 1.308 31.027 29.700 0.031 0.000 1.190 405 E HN -0.086 nan 8.360 nan 0.000 0.406 406 P HA 0.202 nan 4.420 nan 0.000 0.280 406 P C -0.445 177.009 177.300 0.257 0.000 1.244 406 P CA -0.392 62.835 63.100 0.213 0.000 0.784 406 P CB 0.772 32.575 31.700 0.171 0.000 0.913 407 G N 2.560 111.565 108.800 0.340 0.000 2.814 407 G HA2 0.419 4.379 3.960 -0.000 0.000 0.300 407 G HA3 0.419 4.379 3.960 -0.000 0.000 0.300 407 G C -0.949 174.184 174.900 0.389 0.000 1.406 407 G CA -0.390 44.888 45.100 0.297 0.000 1.041 407 G HN 0.347 nan 8.290 nan 0.000 0.532 408 W N 0.902 122.265 121.300 0.105 0.000 2.055 408 W HA 0.518 5.178 4.660 -0.000 0.000 0.644 408 W C 0.327 177.035 176.519 0.315 0.000 1.508 408 W CA -0.887 56.557 57.345 0.165 0.000 0.956 408 W CB -0.572 28.933 29.460 0.075 0.000 3.478 408 W HN 0.323 nan 8.180 nan 0.000 0.744 409 Y N 1.652 122.202 120.300 0.416 0.000 2.757 409 Y HA 0.203 4.753 4.550 -0.000 0.000 0.344 409 Y C 0.782 176.877 175.900 0.326 0.000 1.263 409 Y CA -0.384 57.916 58.100 0.333 0.000 1.493 409 Y CB -0.465 38.212 38.460 0.362 0.000 1.342 409 Y HN 0.052 nan 8.280 nan 0.000 0.627 410 S N 2.728 118.667 115.700 0.399 0.000 2.564 410 S HA 0.883 5.353 4.470 -0.000 0.000 0.274 410 S C -1.230 173.562 174.600 0.320 0.000 1.124 410 S CA -0.962 57.400 58.200 0.270 0.000 0.869 410 S CB 2.138 65.428 63.200 0.150 0.000 1.105 410 S HN 0.513 nan 8.310 nan 0.000 0.472 411 F N -1.424 118.693 119.950 0.277 0.000 2.662 411 F HA 0.956 5.483 4.527 -0.000 0.000 0.312 411 F C -0.176 175.815 175.800 0.318 0.000 1.113 411 F CA -0.932 57.233 58.000 0.275 0.000 0.951 411 F CB 0.964 40.146 39.000 0.304 0.000 1.344 411 F HN 0.895 nan 8.300 nan 0.000 0.462 412 G N 0.529 109.626 108.800 0.496 0.000 2.432 412 G HA2 0.760 4.720 3.960 -0.000 0.000 0.331 412 G HA3 0.760 4.720 3.960 -0.000 0.000 0.331 412 G C -1.852 173.404 174.900 0.592 0.000 1.170 412 G CA -0.937 44.385 45.100 0.370 0.000 0.943 412 G HN 1.180 nan 8.290 nan 0.000 0.483 413 F N -1.544 118.559 119.950 0.255 0.000 2.817 413 F HA 0.767 5.294 4.527 -0.000 0.000 0.317 413 F C -1.153 174.745 175.800 0.163 0.000 1.168 413 F CA -1.328 56.822 58.000 0.250 0.000 0.911 413 F CB 1.444 40.657 39.000 0.354 0.000 1.337 413 F HN 0.433 nan 8.300 nan 0.000 0.464 414 E N 1.987 122.356 120.200 0.280 0.000 2.256 414 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 414 E C -1.269 175.454 176.600 0.205 0.000 0.877 414 E CA -0.786 55.667 56.400 0.089 0.000 0.757 414 E CB 3.138 32.904 29.700 0.110 0.000 1.183 414 E HN 0.539 nan 8.360 nan 0.000 0.418 415 I N 2.076 122.702 120.570 0.093 0.000 2.440 415 I HA 0.246 4.415 4.170 -0.000 0.000 0.294 415 I C 0.001 176.155 176.117 0.062 0.000 0.995 415 I CA -0.878 60.497 61.300 0.126 0.000 1.306 415 I CB 0.778 38.835 38.000 0.095 0.000 1.407 415 I HN 0.121 nan 8.210 nan 0.000 0.501 416 K N 4.129 124.567 120.400 0.063 0.000 2.257 416 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 416 K C -0.503 176.107 176.600 0.017 0.000 1.098 416 K CA -0.370 55.937 56.287 0.034 0.000 0.943 416 K CB 0.016 32.531 32.500 0.025 0.000 1.316 416 K HN 0.376 nan 8.250 nan 0.000 0.447 417 D N 1.349 121.753 120.400 0.007 0.000 2.384 417 D HA 0.074 4.714 4.640 -0.000 0.000 0.244 417 D C 0.885 177.186 176.300 0.000 0.000 1.251 417 D CA 0.015 54.014 54.000 -0.001 0.000 0.961 417 D CB 0.964 41.758 40.800 -0.011 0.000 1.116 417 D HN 0.238 nan 8.370 nan 0.000 0.484 418 K N -0.159 120.240 120.400 -0.002 0.000 2.074 418 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 418 K C 0.935 177.535 176.600 -0.000 0.000 1.048 418 K CA 1.500 57.786 56.287 -0.002 0.000 0.926 418 K CB 0.075 32.573 32.500 -0.004 0.000 0.713 418 K HN 0.327 nan 8.250 nan 0.000 0.444 419 K N -1.104 119.295 120.400 -0.001 0.000 2.520 419 K HA 0.126 4.446 4.320 -0.000 0.000 0.206 419 K C -0.462 176.139 176.600 0.002 0.000 1.122 419 K CA -0.129 56.158 56.287 0.000 0.000 1.045 419 K CB 1.062 33.561 32.500 -0.002 0.000 0.932 419 K HN 0.245 nan 8.250 nan 0.000 0.571 420 c N -1.527 117.074 118.600 0.003 0.000 3.306 420 c HA 0.539 5.109 4.570 -0.000 0.000 0.335 420 c C -1.831 172.261 174.090 0.004 0.000 1.382 420 c CA -1.291 55.040 56.329 0.004 0.000 1.254 420 c CB 1.390 43.901 42.510 0.002 0.000 1.555 420 c HN 0.019 nan 8.230 nan 0.000 0.463 421 D N 0.752 121.156 120.400 0.007 0.000 2.192 421 D HA 0.597 5.237 4.640 -0.000 0.000 0.246 421 D C -0.681 175.606 176.300 -0.022 0.000 1.042 421 D CA -0.182 53.822 54.000 0.007 0.000 0.847 421 D CB 2.094 42.911 40.800 0.029 0.000 1.186 421 D HN 0.544 nan 8.370 nan 0.000 0.461 422 V N 4.319 124.202 119.914 -0.052 0.000 2.328 422 V HA 0.299 4.419 4.120 -0.000 0.000 0.278 422 V C -2.129 173.839 176.094 -0.211 0.000 1.021 422 V CA -1.596 60.623 62.300 -0.134 0.000 0.838 422 V CB 1.325 33.058 31.823 -0.150 0.000 0.999 422 V HN 0.381 nan 8.190 nan 0.000 0.447 423 P HA 0.286 nan 4.420 nan 0.000 0.271 423 P C -0.721 176.266 177.300 -0.522 0.000 1.216 423 P CA -0.085 62.853 63.100 -0.269 0.000 0.771 423 P CB 0.898 32.528 31.700 -0.117 0.000 0.864 424 c N 3.983 122.250 118.600 -0.555 0.000 2.898 424 c HA 0.594 5.164 4.570 -0.000 0.000 0.304 424 c C -0.254 173.629 174.090 -0.345 0.000 1.237 424 c CA -0.553 55.381 56.329 -0.659 0.000 1.529 424 c CB 1.756 43.487 42.510 -1.298 0.000 2.021 424 c HN 0.445 nan 8.230 nan 0.000 0.474 425 I N 2.286 122.854 120.570 -0.003 0.000 2.436 425 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 425 I C 0.548 176.672 176.117 0.011 0.000 1.010 425 I CA 0.328 61.649 61.300 0.035 0.000 1.098 425 I CB 1.150 39.200 38.000 0.083 0.000 1.266 425 I HN 0.898 nan 8.210 nan 0.000 0.434 426 G N 6.450 115.034 108.800 -0.360 0.000 2.410 426 G HA2 0.799 4.759 3.960 -0.000 0.000 0.330 426 G HA3 0.799 4.759 3.960 -0.000 0.000 0.330 426 G C -0.816 173.740 174.900 -0.572 0.000 1.142 426 G CA -0.446 44.310 45.100 -0.573 0.000 0.902 426 G HN 0.484 nan 8.290 nan 0.000 0.491 427 I N 0.468 120.993 120.570 -0.075 0.000 2.500 427 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 427 I C -0.041 176.221 176.117 0.242 0.000 1.063 427 I CA -0.598 60.765 61.300 0.105 0.000 1.062 427 I CB 2.386 40.460 38.000 0.123 0.000 1.223 427 I HN 0.536 nan 8.210 nan 0.000 0.435 428 E N 7.509 127.921 120.200 0.352 0.000 2.324 428 E HA 0.284 4.634 4.350 -0.000 0.000 0.271 428 E C -1.012 175.694 176.600 0.177 0.000 1.028 428 E CA -0.128 56.452 56.400 0.300 0.000 0.890 428 E CB 0.742 30.658 29.700 0.360 0.000 1.004 428 E HN 0.525 nan 8.360 nan 0.000 0.431 429 M N 5.115 124.727 119.600 0.020 0.000 2.006 429 M HA 0.225 4.705 4.480 -0.000 0.000 0.314 429 M C -1.092 174.942 176.300 -0.443 0.000 0.926 429 M CA -0.750 54.489 55.300 -0.101 0.000 0.906 429 M CB 1.697 34.270 32.600 -0.046 0.000 1.422 429 M HN 0.210 nan 8.290 nan 0.000 0.397 430 V N 3.384 122.876 119.914 -0.704 0.000 2.530 430 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 430 V C 0.414 175.954 176.094 -0.924 0.000 1.048 430 V CA -0.433 61.217 62.300 -1.085 0.000 0.997 430 V CB 0.481 31.073 31.823 -2.053 0.000 0.987 430 V HN 0.598 nan 8.190 nan 0.000 0.477 431 H N 3.361 122.100 119.070 -0.551 0.000 3.067 431 H HA 0.229 4.784 4.556 -0.000 0.000 0.265 431 H C -0.559 174.357 175.328 -0.686 0.000 1.234 431 H CA -0.408 55.327 56.048 -0.522 0.000 1.452 431 H CB 0.432 29.890 29.762 -0.506 0.000 1.527 431 H HN 0.575 nan 8.280 nan 0.000 0.486 432 D N 2.169 122.331 120.400 -0.398 0.000 2.392 432 D HA 0.244 4.884 4.640 -0.000 0.000 0.228 432 D C 0.792 177.008 176.300 -0.139 0.000 1.074 432 D CA -0.635 53.235 54.000 -0.217 0.000 0.838 432 D CB 0.943 41.761 40.800 0.030 0.000 1.067 432 D HN 0.700 nan 8.370 nan 0.000 0.511 433 G N 2.132 110.824 108.800 -0.181 0.000 4.100 433 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 433 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 433 G C 0.619 175.461 174.900 -0.096 0.000 1.040 433 G CA 0.067 45.070 45.100 -0.161 0.000 0.829 433 G HN 0.869 nan 8.290 nan 0.000 0.505 434 G N 0.998 109.778 108.800 -0.033 0.000 2.757 434 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.638 434 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.638 434 G C 0.712 175.577 174.900 -0.057 0.000 1.344 434 G CA -0.018 45.064 45.100 -0.031 0.000 0.855 434 G HN 0.829 nan 8.290 nan 0.000 0.537 435 K N -0.526 119.842 120.400 -0.053 0.000 2.525 435 K HA 0.193 4.512 4.320 -0.000 0.000 0.192 435 K C 1.069 177.660 176.600 -0.015 0.000 1.029 435 K CA 1.498 57.753 56.287 -0.054 0.000 1.029 435 K CB 0.301 32.773 32.500 -0.048 0.000 0.814 435 K HN 0.327 nan 8.250 nan 0.000 0.503 436 E N 0.958 121.151 120.200 -0.011 0.000 2.479 436 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 436 E C 0.082 176.710 176.600 0.047 0.000 1.049 436 E CA 0.298 56.710 56.400 0.019 0.000 0.870 436 E CB 0.862 30.568 29.700 0.010 0.000 0.944 436 E HN 0.310 nan 8.360 nan 0.000 0.492 437 T N -0.742 113.814 114.554 0.003 0.000 2.681 437 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 437 T C -1.185 173.445 174.700 -0.117 0.000 1.157 437 T CA -0.969 61.120 62.100 -0.018 0.000 1.025 437 T CB 0.615 69.390 68.868 -0.154 0.000 1.441 437 T HN 0.166 nan 8.240 nan 0.000 0.504 438 W N 1.745 122.775 121.300 -0.450 0.000 2.112 438 W HA 0.443 5.103 4.660 -0.000 0.000 0.349 438 W C -0.505 175.880 176.519 -0.224 0.000 1.289 438 W CA -0.400 56.627 57.345 -0.531 0.000 1.256 438 W CB -0.289 28.537 29.460 -1.056 0.000 1.148 438 W HN 0.625 nan 8.180 nan 0.000 0.590 439 H N 1.473 120.526 119.070 -0.028 0.000 3.013 439 H HA 0.344 4.900 4.556 -0.000 0.000 0.326 439 H C -1.215 174.136 175.328 0.038 0.000 0.973 439 H CA 0.038 56.011 56.048 -0.125 0.000 1.369 439 H CB 1.969 31.649 29.762 -0.136 0.000 1.598 439 H HN 0.531 nan 8.280 nan 0.000 0.518 440 S N 2.677 118.295 115.700 -0.137 0.000 2.929 440 S HA 0.886 5.356 4.470 -0.000 0.000 0.311 440 S C -1.657 172.889 174.600 -0.090 0.000 1.213 440 S CA 0.089 58.304 58.200 0.025 0.000 0.908 440 S CB 1.689 64.995 63.200 0.175 0.000 1.287 440 S HN 0.827 nan 8.310 nan 0.000 0.594 441 A N 0.065 122.948 122.820 0.106 0.000 2.589 441 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 441 A C -0.601 177.067 177.584 0.140 0.000 1.062 441 A CA -0.026 51.943 52.037 -0.114 0.000 0.686 441 A CB 0.874 19.785 19.000 -0.149 0.000 1.282 441 A HN 1.365 nan 8.150 nan 0.000 0.404 442 A N 0.257 123.081 122.820 0.008 0.000 2.242 442 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 442 A C 0.069 177.739 177.584 0.144 0.000 1.100 442 A CA -0.281 51.851 52.037 0.158 0.000 0.860 442 A CB 0.585 19.672 19.000 0.144 0.000 1.168 442 A HN 1.079 nan 8.150 nan 0.000 0.503 443 T N 0.893 115.554 114.554 0.178 0.000 2.890 443 T HA 0.605 4.955 4.350 -0.000 0.000 0.295 443 T C -0.383 174.394 174.700 0.128 0.000 0.993 443 T CA 0.124 62.343 62.100 0.197 0.000 0.979 443 T CB 1.210 70.226 68.868 0.247 0.000 0.967 443 T HN 1.092 nan 8.240 nan 0.000 0.441 444 A N 3.582 126.492 122.820 0.151 0.000 2.305 444 A HA 0.863 5.183 4.320 -0.000 0.000 0.322 444 A C -0.587 177.103 177.584 0.176 0.000 1.187 444 A CA -0.613 51.513 52.037 0.148 0.000 0.825 444 A CB 0.255 19.381 19.000 0.210 0.000 1.164 444 A HN 0.774 nan 8.150 nan 0.000 0.498 445 I N 1.673 122.311 120.570 0.112 0.000 2.406 445 I HA 0.376 4.545 4.170 -0.000 0.000 0.290 445 I C -1.115 175.006 176.117 0.006 0.000 0.999 445 I CA 0.014 61.404 61.300 0.149 0.000 1.124 445 I CB 1.428 39.527 38.000 0.166 0.000 1.289 445 I HN 0.607 nan 8.210 nan 0.000 0.441 446 Y N 4.321 124.652 120.300 0.052 0.000 2.393 446 Y HA 0.663 5.213 4.550 -0.000 0.000 0.341 446 Y C -0.143 175.672 175.900 -0.142 0.000 0.988 446 Y CA -0.405 57.718 58.100 0.038 0.000 1.078 446 Y CB 1.855 40.410 38.460 0.160 0.000 1.203 446 Y HN 0.502 nan 8.280 nan 0.000 0.453 447 c N 2.875 121.302 118.600 -0.288 0.000 2.889 447 c HA 0.454 5.024 4.570 -0.000 0.000 0.307 447 c C -0.537 172.847 174.090 -1.178 0.000 1.251 447 c CA -1.221 54.626 56.329 -0.804 0.000 1.593 447 c CB 1.721 43.938 42.510 -0.488 0.000 2.104 447 c HN 0.757 nan 8.230 nan 0.000 0.476 448 L N 3.766 124.038 121.223 -1.585 0.000 2.418 448 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 448 L C -0.108 176.492 176.870 -0.451 0.000 1.135 448 L CA 1.048 55.280 54.840 -1.013 0.000 0.870 448 L CB -0.077 41.536 42.059 -0.744 0.000 1.154 448 L HN 0.798 nan 8.230 nan 0.000 0.462 449 M N 4.785 124.232 119.600 -0.255 0.000 2.274 449 M HA 0.672 5.152 4.480 -0.000 0.000 0.272 449 M C 0.059 176.325 176.300 -0.056 0.000 1.053 449 M CA -0.091 55.126 55.300 -0.138 0.000 0.978 449 M CB 1.225 33.742 32.600 -0.138 0.000 1.836 449 M HN 0.801 nan 8.290 nan 0.000 0.484 450 G N 2.917 111.699 108.800 -0.030 0.000 2.598 450 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.244 450 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.244 450 G C -0.523 174.396 174.900 0.032 0.000 1.302 450 G CA 0.026 45.126 45.100 -0.000 0.000 0.903 450 G HN 1.814 nan 8.290 nan 0.000 0.575 451 S N -0.958 114.766 115.700 0.039 0.000 2.677 451 S HA 1.049 5.519 4.470 -0.000 0.000 0.304 451 S C 0.719 175.357 174.600 0.064 0.000 1.108 451 S CA 0.695 58.932 58.200 0.061 0.000 0.944 451 S CB 1.821 65.049 63.200 0.046 0.000 1.127 451 S HN 3.030 nan 8.310 nan 0.000 0.511 452 G N 0.420 109.268 108.800 0.079 0.000 2.408 452 G HA2 0.164 4.124 3.960 -0.000 0.000 0.204 452 G HA3 0.164 4.124 3.960 -0.000 0.000 0.204 452 G C -1.692 173.268 174.900 0.099 0.000 1.186 452 G CA -0.163 44.980 45.100 0.072 0.000 1.139 452 G HN 1.230 nan 8.290 nan 0.000 0.563 453 Q N -0.194 119.660 119.800 0.090 0.000 2.413 453 Q HA 0.692 5.032 4.340 -0.000 0.000 0.276 453 Q C -0.255 175.815 176.000 0.117 0.000 1.099 453 Q CA -1.041 54.827 55.803 0.108 0.000 0.814 453 Q CB 2.601 31.388 28.738 0.083 0.000 1.379 453 Q HN 1.245 nan 8.270 nan 0.000 0.436 454 L N 2.202 123.511 121.223 0.144 0.000 2.559 454 L HA -0.103 4.237 4.340 -0.000 0.000 0.274 454 L C 0.019 176.984 176.870 0.158 0.000 1.205 454 L CA -0.073 54.869 54.840 0.170 0.000 0.907 454 L CB 0.295 42.461 42.059 0.180 0.000 1.153 454 L HN 0.616 nan 8.230 nan 0.000 0.490 455 L N 5.279 126.611 121.223 0.181 0.000 2.388 455 L HA 0.237 4.576 4.340 -0.000 0.000 0.209 455 L C -0.181 176.875 176.870 0.310 0.000 1.061 455 L CA 0.806 55.743 54.840 0.162 0.000 0.834 455 L CB -0.313 41.780 42.059 0.057 0.000 1.029 455 L HN 0.613 nan 8.230 nan 0.000 0.473 456 W N 1.065 122.443 121.300 0.129 0.000 3.032 456 W HA 0.301 4.961 4.660 -0.000 0.000 0.335 456 W C -0.282 176.361 176.519 0.205 0.000 1.154 456 W CA -1.726 55.694 57.345 0.126 0.000 1.204 456 W CB 1.131 30.640 29.460 0.082 0.000 1.416 456 W HN 0.052 nan 8.180 nan 0.000 0.521 457 D N 0.727 121.211 120.400 0.141 0.000 2.451 457 D HA 0.488 5.128 4.640 -0.000 0.000 0.259 457 D C -0.764 175.534 176.300 -0.004 0.000 1.201 457 D CA -0.168 53.879 54.000 0.078 0.000 1.028 457 D CB 1.452 42.242 40.800 -0.017 0.000 1.095 457 D HN 0.109 nan 8.370 nan 0.000 0.539 458 T N -0.182 114.408 114.554 0.060 0.000 2.848 458 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 458 T C -0.107 174.586 174.700 -0.011 0.000 0.995 458 T CA -0.787 61.334 62.100 0.034 0.000 0.970 458 T CB 1.431 70.400 68.868 0.170 0.000 0.976 458 T HN 0.483 nan 8.240 nan 0.000 0.441 459 V N 0.745 120.627 119.914 -0.054 0.000 2.769 459 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 459 V C 1.195 177.290 176.094 0.001 0.000 1.058 459 V CA -0.395 61.886 62.300 -0.032 0.000 0.952 459 V CB 1.410 33.193 31.823 -0.066 0.000 1.019 459 V HN 0.941 nan 8.190 nan 0.000 0.445 460 T N -1.254 113.320 114.554 0.034 0.000 2.978 460 T HA 0.270 4.620 4.350 -0.000 0.000 0.262 460 T C 1.646 176.377 174.700 0.051 0.000 1.063 460 T CA 1.455 63.604 62.100 0.082 0.000 1.140 460 T CB -0.252 68.733 68.868 0.195 0.000 0.886 460 T HN 2.546 nan 8.240 nan 0.000 0.470 461 G N 0.591 109.405 108.800 0.024 0.000 2.179 461 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 461 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 461 G C 0.067 174.962 174.900 -0.007 0.000 0.977 461 G CA 0.076 45.171 45.100 -0.009 0.000 0.641 461 G HN 0.776 nan 8.290 nan 0.000 0.533 462 V N 1.421 121.355 119.914 0.032 0.000 2.407 462 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 462 V C -0.044 176.061 176.094 0.019 0.000 1.037 462 V CA -0.422 61.882 62.300 0.007 0.000 0.900 462 V CB 1.801 33.591 31.823 -0.055 0.000 0.983 462 V HN 0.359 nan 8.190 nan 0.000 0.459 463 D N 4.611 125.018 120.400 0.011 0.000 2.329 463 D HA 0.323 4.963 4.640 -0.000 0.000 0.232 463 D C 0.729 177.054 176.300 0.041 0.000 1.088 463 D CA -0.416 53.594 54.000 0.016 0.000 0.835 463 D CB 1.627 42.435 40.800 0.013 0.000 1.078 463 D HN 0.456 nan 8.370 nan 0.000 0.495 464 M N 2.603 122.204 119.600 0.002 0.000 2.557 464 M HA -0.010 4.470 4.480 -0.000 0.000 0.259 464 M C 1.687 178.023 176.300 0.060 0.000 1.086 464 M CA 0.438 55.729 55.300 -0.015 0.000 1.096 464 M CB 0.139 32.572 32.600 -0.279 0.000 1.424 464 M HN 0.503 nan 8.290 nan 0.000 0.488 465 A N 0.510 123.355 122.820 0.042 0.000 2.119 465 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 465 A C 1.257 178.897 177.584 0.093 0.000 1.152 465 A CA 0.445 52.516 52.037 0.057 0.000 0.708 465 A CB -0.233 18.785 19.000 0.029 0.000 0.805 465 A HN 0.342 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.282 121.223 0.099 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.887 54.840 0.079 0.000 0.813 466 L CB 0.000 42.089 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502