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 3k3a_1_H 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 63.042 63.100 -0.096 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.147 119.960 120.200 -0.155 0.000 2.339 79 E HA 0.359 4.709 4.350 -0.000 0.000 0.262 79 E C -0.697 175.821 176.600 -0.138 0.000 0.934 79 E CA -0.389 55.878 56.400 -0.222 0.000 0.802 79 E CB 1.192 30.851 29.700 -0.068 0.000 1.275 79 E HN 0.401 nan 8.360 nan 0.000 0.427 80 W N 0.543 121.869 121.300 0.043 0.000 2.148 80 W HA 0.112 4.772 4.660 -0.000 0.000 0.347 80 W C 1.180 177.667 176.519 -0.055 0.000 1.288 80 W CA 0.097 57.414 57.345 -0.047 0.000 1.252 80 W CB 0.333 29.706 29.460 -0.145 0.000 1.156 80 W HN 0.147 nan 8.180 nan 0.000 0.580 81 T N 1.844 116.471 114.554 0.121 0.000 2.928 81 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 81 T C -1.348 173.188 174.700 -0.274 0.000 1.008 81 T CA -0.297 61.825 62.100 0.036 0.000 1.057 81 T CB 0.384 69.286 68.868 0.057 0.000 1.018 81 T HN 0.261 nan 8.240 nan 0.000 0.493 82 Y N 2.238 122.510 120.300 -0.047 0.000 2.553 82 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 82 Y C -2.009 173.755 175.900 -0.227 0.000 1.019 82 Y CA -2.355 55.634 58.100 -0.185 0.000 1.032 82 Y CB 1.702 40.080 38.460 -0.136 0.000 1.284 82 Y HN 0.515 nan 8.280 nan 0.000 0.466 83 P HA 0.161 nan 4.420 nan 0.000 0.264 83 P C -0.830 176.442 177.300 -0.047 0.000 1.193 83 P CA 0.064 63.064 63.100 -0.167 0.000 0.763 83 P CB 1.017 32.538 31.700 -0.298 0.000 0.810 84 R N 1.565 122.065 120.500 0.001 0.000 2.719 84 R HA 0.535 4.875 4.340 -0.000 0.000 0.233 84 R C -0.131 176.180 176.300 0.018 0.000 1.257 84 R CA -1.174 54.931 56.100 0.007 0.000 1.109 84 R CB -0.092 30.218 30.300 0.016 0.000 1.447 84 R HN 0.249 nan 8.270 nan 0.000 0.537 85 L N 1.099 122.332 121.223 0.017 0.000 2.455 85 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 85 L C 0.013 176.907 176.870 0.040 0.000 1.174 85 L CA 0.629 55.487 54.840 0.031 0.000 0.869 85 L CB 0.600 42.674 42.059 0.025 0.000 1.130 85 L HN 0.589 nan 8.230 nan 0.000 0.474 86 S N 1.541 117.277 115.700 0.060 0.000 2.576 86 S HA 0.104 4.574 4.470 -0.000 0.000 0.272 86 S C 0.193 174.820 174.600 0.044 0.000 1.352 86 S CA -0.826 57.409 58.200 0.058 0.000 1.021 86 S CB 0.289 63.544 63.200 0.092 0.000 0.887 86 S HN 0.706 nan 8.310 nan 0.000 0.542 87 c N 3.338 121.951 118.600 0.022 0.000 2.703 87 c HA 0.237 4.807 4.570 -0.000 0.000 0.411 87 c C -1.748 172.360 174.090 0.030 0.000 1.290 87 c CA -1.087 55.249 56.329 0.013 0.000 2.054 87 c CB -1.087 41.415 42.510 -0.014 0.000 2.732 87 c HN 0.610 nan 8.230 nan 0.000 0.650 88 P HA 0.407 nan 4.420 nan 0.000 0.266 88 P C 0.065 177.389 177.300 0.041 0.000 1.195 88 P CA 1.107 64.231 63.100 0.041 0.000 0.768 88 P CB 0.197 31.913 31.700 0.026 0.000 0.838 89 G N 0.125 108.971 108.800 0.077 0.000 2.358 89 G HA2 0.352 4.312 3.960 -0.000 0.000 0.303 89 G HA3 0.352 4.312 3.960 -0.000 0.000 0.303 89 G C -0.330 174.678 174.900 0.180 0.000 1.537 89 G CA -0.146 45.007 45.100 0.089 0.000 0.928 89 G HN 0.419 nan 8.290 nan 0.000 0.656 90 S N -1.647 114.174 115.700 0.202 0.000 2.893 90 S HA 0.566 5.036 4.470 -0.000 0.000 0.258 90 S C 0.347 175.191 174.600 0.407 0.000 1.034 90 S CA 0.665 59.060 58.200 0.324 0.000 1.167 90 S CB 1.069 64.392 63.200 0.205 0.000 1.137 90 S HN 1.390 nan 8.310 nan 0.000 0.650 91 T N 1.340 116.064 114.554 0.283 0.000 2.933 91 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 91 T C -1.548 173.254 174.700 0.170 0.000 1.092 91 T CA -0.470 61.800 62.100 0.283 0.000 1.008 91 T CB 0.608 69.604 68.868 0.213 0.000 1.102 91 T HN 0.062 nan 8.240 nan 0.000 0.469 92 F N 3.330 123.127 119.950 -0.255 0.000 2.459 92 F HA 0.526 5.053 4.527 -0.000 0.000 0.346 92 F C 1.030 176.837 175.800 0.011 0.000 1.128 92 F CA -0.232 57.636 58.000 -0.220 0.000 1.268 92 F CB 0.850 39.669 39.000 -0.301 0.000 1.161 92 F HN 0.397 nan 8.300 nan 0.000 0.583 93 Q N 0.950 120.826 119.800 0.127 0.000 2.495 93 Q HA 0.239 4.579 4.340 -0.000 0.000 0.287 93 Q C -0.895 175.131 176.000 0.044 0.000 1.078 93 Q CA -1.194 54.703 55.803 0.156 0.000 0.793 93 Q CB 2.503 31.262 28.738 0.035 0.000 1.459 93 Q HN 0.525 nan 8.270 nan 0.000 0.422 94 K N 0.369 120.707 120.400 -0.103 0.000 2.416 94 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 94 K C 0.098 176.479 176.600 -0.365 0.000 1.037 94 K CA 0.498 56.371 56.287 -0.690 0.000 0.995 94 K CB 0.477 32.785 32.500 -0.320 0.000 0.938 94 K HN 0.692 nan 8.250 nan 0.000 0.475 95 A N 4.775 127.357 122.820 -0.397 0.000 1.969 95 A HA 0.236 4.556 4.320 -0.000 0.000 0.205 95 A C -0.245 177.265 177.584 -0.122 0.000 1.364 95 A CA 0.168 52.090 52.037 -0.192 0.000 0.756 95 A CB 0.214 19.119 19.000 -0.159 0.000 0.988 95 A HN 0.599 nan 8.150 nan 0.000 0.490 96 L N -1.330 119.820 121.223 -0.121 0.000 2.556 96 L HA 0.713 5.053 4.340 -0.000 0.000 0.257 96 L C -2.025 174.821 176.870 -0.039 0.000 0.955 96 L CA -0.578 54.231 54.840 -0.052 0.000 0.850 96 L CB 2.113 44.158 42.059 -0.022 0.000 1.398 96 L HN 0.266 nan 8.230 nan 0.000 0.412 97 L N 4.671 125.890 121.223 -0.007 0.000 2.356 97 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 97 L C -1.435 175.459 176.870 0.040 0.000 0.996 97 L CA -0.260 54.592 54.840 0.019 0.000 0.822 97 L CB 1.561 43.631 42.059 0.020 0.000 1.256 97 L HN 0.482 nan 8.230 nan 0.000 0.413 98 I N 4.376 124.980 120.570 0.057 0.000 2.347 98 I HA 0.273 4.443 4.170 -0.000 0.000 0.283 98 I C 0.052 176.244 176.117 0.125 0.000 1.058 98 I CA -0.019 61.340 61.300 0.098 0.000 1.202 98 I CB 0.771 38.843 38.000 0.119 0.000 1.386 98 I HN 0.685 nan 8.210 nan 0.000 0.475 99 S N 8.540 124.294 115.700 0.090 0.000 2.406 99 S HA 0.473 4.943 4.470 -0.000 0.000 0.224 99 S C -1.764 172.824 174.600 -0.019 0.000 1.426 99 S CA -1.220 57.025 58.200 0.076 0.000 1.179 99 S CB 0.881 64.105 63.200 0.040 0.000 1.042 99 S HN 0.274 nan 8.310 nan 0.000 0.479 100 P HA 0.022 nan 4.420 nan 0.000 0.227 100 P C 0.847 177.973 177.300 -0.291 0.000 1.161 100 P CA 0.614 63.662 63.100 -0.086 0.000 0.788 100 P CB 0.013 31.579 31.700 -0.222 0.000 0.822 101 H N -0.800 118.200 119.070 -0.116 0.000 2.559 101 H HA 0.148 4.704 4.556 -0.000 0.000 0.273 101 H C 1.646 176.789 175.328 -0.308 0.000 1.000 101 H CA 0.503 56.388 56.048 -0.272 0.000 1.195 101 H CB -0.063 29.437 29.762 -0.437 0.000 1.368 101 H HN 0.018 nan 8.280 nan 0.000 0.592 102 R N 0.344 120.603 120.500 -0.403 0.000 2.303 102 R HA -0.090 4.250 4.340 -0.000 0.000 0.225 102 R C 0.491 176.370 176.300 -0.702 0.000 1.114 102 R CA 0.631 56.351 56.100 -0.634 0.000 1.007 102 R CB -0.266 29.448 30.300 -0.977 0.000 0.861 102 R HN 0.313 nan 8.270 nan 0.000 0.471 103 F N -2.376 117.534 119.950 -0.065 0.000 2.746 103 F HA 0.313 4.840 4.527 -0.000 0.000 0.320 103 F C 1.627 177.378 175.800 -0.082 0.000 1.097 103 F CA -0.431 57.526 58.000 -0.071 0.000 1.195 103 F CB 0.135 39.083 39.000 -0.087 0.000 1.056 103 F HN -0.146 nan 8.300 nan 0.000 0.562 104 G N 0.828 109.637 108.800 0.014 0.000 3.639 104 G HA2 0.268 4.228 3.960 -0.000 0.000 0.279 104 G HA3 0.268 4.228 3.960 -0.000 0.000 0.279 104 G C -0.171 174.701 174.900 -0.045 0.000 1.312 104 G CA -0.201 44.872 45.100 -0.045 0.000 1.355 104 G HN 0.129 nan 8.290 nan 0.000 0.595 105 E N -0.545 119.660 120.200 0.010 0.000 2.343 105 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 105 E C 1.348 177.969 176.600 0.034 0.000 1.047 105 E CA -0.335 56.081 56.400 0.027 0.000 0.874 105 E CB 1.048 30.768 29.700 0.035 0.000 1.033 105 E HN -0.024 nan 8.360 nan 0.000 0.409 106 T N 2.170 116.753 114.554 0.048 0.000 2.680 106 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 106 T C 1.216 175.936 174.700 0.033 0.000 1.033 106 T CA 1.399 63.526 62.100 0.045 0.000 1.152 106 T CB -0.039 68.861 68.868 0.054 0.000 0.859 106 T HN 0.326 nan 8.240 nan 0.000 0.452 107 K N 0.829 121.249 120.400 0.033 0.000 2.486 107 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 107 K C 1.307 177.925 176.600 0.029 0.000 1.033 107 K CA 0.105 56.409 56.287 0.028 0.000 1.004 107 K CB -0.225 32.292 32.500 0.028 0.000 0.798 107 K HN 0.396 nan 8.250 nan 0.000 0.495 108 G N 1.158 109.978 108.800 0.034 0.000 2.525 108 G HA2 0.151 4.111 3.960 -0.000 0.000 0.287 108 G HA3 0.151 4.111 3.960 -0.000 0.000 0.287 108 G C -0.014 174.901 174.900 0.025 0.000 1.350 108 G CA -0.472 44.652 45.100 0.040 0.000 1.039 108 G HN 0.104 nan 8.290 nan 0.000 0.513 109 N N -0.420 118.291 118.700 0.019 0.000 2.598 109 N HA 0.246 4.986 4.740 -0.000 0.000 0.295 109 N C -0.847 174.653 175.510 -0.016 0.000 1.729 109 N CA -0.195 52.854 53.050 -0.001 0.000 0.877 109 N CB 1.298 39.780 38.487 -0.009 0.000 1.405 109 N HN 0.263 nan 8.380 nan 0.000 0.491 110 S N -0.038 115.659 115.700 -0.006 0.000 2.634 110 S HA 0.818 5.288 4.470 -0.000 0.000 0.296 110 S C -0.451 174.140 174.600 -0.014 0.000 1.104 110 S CA -0.695 57.489 58.200 -0.027 0.000 0.920 110 S CB 2.476 65.662 63.200 -0.024 0.000 1.111 110 S HN 0.228 nan 8.310 nan 0.000 0.493 111 A N 2.856 125.657 122.820 -0.031 0.000 3.082 111 A HA 0.568 4.888 4.320 -0.000 0.000 0.328 111 A C -2.945 174.612 177.584 -0.045 0.000 1.089 111 A CA -1.474 50.550 52.037 -0.022 0.000 0.802 111 A CB 0.165 19.160 19.000 -0.008 0.000 1.138 111 A HN 0.451 nan 8.150 nan 0.000 0.474 112 P HA 0.215 nan 4.420 nan 0.000 0.271 112 P C -0.196 177.046 177.300 -0.096 0.000 1.216 112 P CA 0.092 63.101 63.100 -0.153 0.000 0.776 112 P CB 1.039 32.527 31.700 -0.353 0.000 0.881 113 L N 3.565 124.734 121.223 -0.091 0.000 2.380 113 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 113 L C 1.057 177.979 176.870 0.087 0.000 1.138 113 L CA -0.600 54.230 54.840 -0.016 0.000 0.832 113 L CB 0.124 42.122 42.059 -0.101 0.000 1.124 113 L HN 0.277 nan 8.230 nan 0.000 0.454 114 I N 4.878 125.552 120.570 0.173 0.000 2.436 114 I HA 0.108 4.278 4.170 -0.000 0.000 0.289 114 I C 0.060 176.320 176.117 0.239 0.000 1.083 114 I CA 0.213 61.661 61.300 0.248 0.000 1.372 114 I CB 0.349 38.506 38.000 0.262 0.000 1.408 114 I HN 0.446 nan 8.210 nan 0.000 0.516 115 I N 4.892 125.600 120.570 0.229 0.000 3.264 115 I HA 0.754 4.924 4.170 -0.000 0.000 0.315 115 I C -0.541 175.673 176.117 0.162 0.000 1.154 115 I CA -0.788 60.604 61.300 0.154 0.000 0.962 115 I CB 2.025 40.044 38.000 0.032 0.000 1.265 115 I HN 0.413 nan 8.210 nan 0.000 0.463 116 R N 0.031 120.599 120.500 0.115 0.000 2.741 116 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 116 R C -1.244 175.119 176.300 0.105 0.000 1.029 116 R CA -0.947 55.205 56.100 0.086 0.000 0.880 116 R CB 1.573 31.938 30.300 0.109 0.000 1.264 116 R HN 0.805 nan 8.270 nan 0.000 0.465 117 E N 0.318 120.586 120.200 0.113 0.000 2.228 117 E HA -0.163 4.186 4.350 -0.000 0.000 0.213 117 E C -2.434 174.335 176.600 0.282 0.000 1.282 117 E CA 0.516 57.061 56.400 0.242 0.000 0.707 117 E CB -1.088 28.773 29.700 0.268 0.000 1.150 117 E HN 0.255 nan 8.360 nan 0.000 0.362 118 P HA 0.325 nan 4.420 nan 0.000 0.272 118 P C -0.203 177.081 177.300 -0.027 0.000 1.240 118 P CA -0.045 63.134 63.100 0.131 0.000 0.791 118 P CB 0.449 32.313 31.700 0.274 0.000 0.978 119 F N -1.982 117.747 119.950 -0.368 0.000 2.765 119 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 119 F C -2.110 173.505 175.800 -0.309 0.000 1.136 119 F CA -1.176 56.189 58.000 -1.059 0.000 0.952 119 F CB 0.182 38.699 39.000 -0.805 0.000 1.268 119 F HN 0.051 nan 8.300 nan 0.000 0.441 120 I N 2.613 123.055 120.570 -0.214 0.000 2.474 120 I HA 0.855 5.025 4.170 -0.000 0.000 0.294 120 I C -0.421 175.774 176.117 0.130 0.000 1.005 120 I CA -1.037 60.147 61.300 -0.193 0.000 1.113 120 I CB 1.960 39.453 38.000 -0.846 0.000 1.289 120 I HN 1.002 nan 8.210 nan 0.000 0.436 121 A N 4.843 127.889 122.820 0.377 0.000 2.414 121 A HA 0.823 5.143 4.320 -0.000 0.000 0.306 121 A C -1.266 176.681 177.584 0.606 0.000 1.054 121 A CA -0.431 51.933 52.037 0.546 0.000 0.724 121 A CB 1.451 20.880 19.000 0.715 0.000 1.267 121 A HN 0.756 nan 8.150 nan 0.000 0.418 122 c N 0.782 119.657 118.600 0.457 0.000 2.561 122 c HA 0.919 5.489 4.570 -0.000 0.000 0.319 122 c C 1.072 175.219 174.090 0.096 0.000 1.198 122 c CA -0.047 56.498 56.329 0.359 0.000 1.665 122 c CB 1.404 44.079 42.510 0.274 0.000 2.258 122 c HN 1.184 nan 8.230 nan 0.000 0.493 123 G N 1.342 110.106 108.800 -0.060 0.000 2.887 123 G HA2 0.585 4.545 3.960 -0.000 0.000 0.277 123 G HA3 0.585 4.545 3.960 -0.000 0.000 0.277 123 G C -2.100 172.625 174.900 -0.292 0.000 1.346 123 G CA -0.678 44.100 45.100 -0.536 0.000 1.058 123 G HN 0.426 nan 8.290 nan 0.000 0.535 124 P HA 0.031 nan 4.420 nan 0.000 0.221 124 P C 1.142 178.394 177.300 -0.080 0.000 1.150 124 P CA 1.343 64.356 63.100 -0.147 0.000 0.800 124 P CB 0.178 31.805 31.700 -0.122 0.000 0.787 125 K N -2.209 118.142 120.400 -0.082 0.000 2.380 125 K HA 0.271 4.591 4.320 -0.000 0.000 0.198 125 K C 0.697 177.316 176.600 0.031 0.000 1.070 125 K CA -0.081 56.199 56.287 -0.012 0.000 1.040 125 K CB 0.938 33.438 32.500 0.000 0.000 0.903 125 K HN -0.023 nan 8.250 nan 0.000 0.549 126 E N 0.473 120.713 120.200 0.066 0.000 2.356 126 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 126 E C -1.571 175.147 176.600 0.197 0.000 0.904 126 E CA -0.941 55.534 56.400 0.124 0.000 0.757 126 E CB 2.311 32.108 29.700 0.161 0.000 1.232 126 E HN 0.154 nan 8.360 nan 0.000 0.442 127 c N 3.279 121.962 118.600 0.139 0.000 2.322 127 c HA 0.492 5.062 4.570 -0.000 0.000 0.324 127 c C -0.270 173.832 174.090 0.019 0.000 1.284 127 c CA -0.655 55.764 56.329 0.149 0.000 1.606 127 c CB 0.358 42.938 42.510 0.116 0.000 2.251 127 c HN 0.514 nan 8.230 nan 0.000 0.502 128 K N 1.687 122.062 120.400 -0.042 0.000 2.182 128 K HA 0.313 4.633 4.320 -0.000 0.000 0.262 128 K C -0.424 175.894 176.600 -0.471 0.000 0.957 128 K CA -0.343 55.687 56.287 -0.429 0.000 0.842 128 K CB 1.172 33.089 32.500 -0.971 0.000 1.099 128 K HN 0.804 nan 8.250 nan 0.000 0.438 129 H N 3.911 122.624 119.070 -0.595 0.000 2.640 129 H HA 0.203 4.759 4.556 -0.000 0.000 0.297 129 H C -0.997 173.920 175.328 -0.686 0.000 1.073 129 H CA -0.717 55.035 56.048 -0.493 0.000 1.305 129 H CB 0.286 29.869 29.762 -0.298 0.000 1.404 129 H HN 0.339 nan 8.280 nan 0.000 0.459 130 F N 2.989 122.615 119.950 -0.540 0.000 2.403 130 F HA 0.623 5.150 4.527 -0.000 0.000 0.326 130 F C 0.328 175.710 175.800 -0.697 0.000 1.081 130 F CA -0.237 57.293 58.000 -0.784 0.000 1.041 130 F CB 1.775 39.921 39.000 -1.422 0.000 1.234 130 F HN 0.604 nan 8.300 nan 0.000 0.503 131 A N 1.362 124.028 122.820 -0.257 0.000 2.601 131 A HA 0.715 5.034 4.320 -0.000 0.000 0.291 131 A C -1.897 175.670 177.584 -0.028 0.000 1.075 131 A CA -0.818 51.141 52.037 -0.129 0.000 0.671 131 A CB 1.121 20.000 19.000 -0.202 0.000 1.277 131 A HN 0.672 nan 8.150 nan 0.000 0.417 132 L N 1.661 122.908 121.223 0.041 0.000 2.255 132 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 132 L C 0.562 177.418 176.870 -0.022 0.000 1.046 132 L CA -0.301 54.558 54.840 0.032 0.000 0.816 132 L CB 1.321 43.428 42.059 0.081 0.000 1.197 132 L HN 0.785 nan 8.230 nan 0.000 0.427 133 T N 0.708 115.229 114.554 -0.054 0.000 2.922 133 T HA 0.209 4.559 4.350 -0.000 0.000 0.285 133 T C 0.853 175.570 174.700 0.028 0.000 1.005 133 T CA -0.303 61.780 62.100 -0.028 0.000 1.061 133 T CB 0.593 69.373 68.868 -0.146 0.000 1.007 133 T HN 0.512 nan 8.240 nan 0.000 0.502 134 H N 2.881 122.058 119.070 0.179 0.000 2.526 134 H HA 0.080 4.636 4.556 -0.000 0.000 0.274 134 H C -0.271 175.250 175.328 0.321 0.000 0.999 134 H CA 0.086 56.281 56.048 0.245 0.000 1.157 134 H CB -0.032 29.865 29.762 0.225 0.000 1.407 134 H HN 0.799 nan 8.280 nan 0.000 0.568 135 Y N -0.137 120.304 120.300 0.235 0.000 3.477 135 Y HA -0.224 4.326 4.550 -0.000 0.000 0.216 135 Y C -0.217 175.767 175.900 0.140 0.000 1.296 135 Y CA 0.294 58.513 58.100 0.198 0.000 1.535 135 Y CB -1.417 37.125 38.460 0.136 0.000 1.482 135 Y HN 0.381 nan 8.280 nan 0.000 0.597 136 A N -0.205 122.798 122.820 0.305 0.000 2.572 136 A HA 1.009 5.329 4.320 -0.000 0.000 0.295 136 A C -0.915 176.810 177.584 0.236 0.000 1.072 136 A CA -0.162 52.052 52.037 0.296 0.000 0.691 136 A CB 1.376 20.594 19.000 0.364 0.000 1.291 136 A HN 1.223 nan 8.150 nan 0.000 0.404 137 A N 0.322 123.273 122.820 0.219 0.000 2.423 137 A HA 0.796 5.116 4.320 -0.000 0.000 0.304 137 A C -0.756 176.927 177.584 0.165 0.000 1.104 137 A CA -0.534 51.593 52.037 0.149 0.000 0.757 137 A CB 1.523 20.579 19.000 0.092 0.000 1.313 137 A HN 0.835 nan 8.150 nan 0.000 0.423 138 Q N 1.409 121.243 119.800 0.057 0.000 2.307 138 Q HA 0.464 4.804 4.340 -0.000 0.000 0.262 138 Q C -2.598 173.383 176.000 -0.031 0.000 0.961 138 Q CA -2.117 53.657 55.803 -0.049 0.000 0.882 138 Q CB 1.936 30.377 28.738 -0.494 0.000 1.264 138 Q HN 0.527 nan 8.270 nan 0.000 0.446 139 P HA 0.346 nan 4.420 nan 0.000 0.282 139 P C -0.704 176.638 177.300 0.071 0.000 1.249 139 P CA 0.041 63.204 63.100 0.105 0.000 0.806 139 P CB 1.735 33.478 31.700 0.071 0.000 0.984 140 G N 0.165 108.956 108.800 -0.016 0.000 2.846 140 G HA2 0.557 4.516 3.960 -0.000 0.000 0.299 140 G HA3 0.557 4.516 3.960 -0.000 0.000 0.299 140 G C -0.247 174.310 174.900 -0.572 0.000 1.242 140 G CA -0.215 44.771 45.100 -0.189 0.000 0.800 140 G HN 0.475 nan 8.290 nan 0.000 0.538 141 G N -1.670 106.792 108.800 -0.563 0.000 3.815 141 G HA2 0.337 4.297 3.960 -0.000 0.000 0.265 141 G HA3 0.337 4.297 3.960 -0.000 0.000 0.265 141 G C -0.393 174.056 174.900 -0.752 0.000 1.026 141 G CA 0.094 44.764 45.100 -0.717 0.000 0.868 141 G HN 0.328 nan 8.290 nan 0.000 0.476 142 Y N 0.636 120.819 120.300 -0.195 0.000 2.736 142 Y HA 0.349 4.899 4.550 -0.000 0.000 0.293 142 Y C 1.233 177.213 175.900 0.134 0.000 1.062 142 Y CA -1.346 56.749 58.100 -0.009 0.000 1.247 142 Y CB 0.013 38.508 38.460 0.058 0.000 1.200 142 Y HN 0.092 nan 8.280 nan 0.000 0.552 143 Y N -0.519 119.868 120.300 0.145 0.000 2.256 143 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 143 Y C 1.262 177.215 175.900 0.089 0.000 1.155 143 Y CA 0.122 58.306 58.100 0.140 0.000 1.203 143 Y CB -0.703 37.850 38.460 0.154 0.000 0.980 143 Y HN 0.224 nan 8.280 nan 0.000 0.530 144 N N 0.405 119.239 118.700 0.223 0.000 2.438 144 N HA 0.253 4.993 4.740 -0.000 0.000 0.267 144 N C 0.960 176.531 175.510 0.102 0.000 1.222 144 N CA 1.304 54.432 53.050 0.130 0.000 0.930 144 N CB 0.233 38.776 38.487 0.093 0.000 1.083 144 N HN 0.503 nan 8.380 nan 0.000 0.476 145 G N 1.811 110.635 108.800 0.041 0.000 2.179 145 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.220 145 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.220 145 G C 0.839 175.660 174.900 -0.132 0.000 0.990 145 G CA 0.495 45.601 45.100 0.010 0.000 0.646 145 G HN 0.734 nan 8.290 nan 0.000 0.517 146 T N -2.079 112.338 114.554 -0.228 0.000 3.113 146 T HA 0.251 4.601 4.350 -0.000 0.000 0.256 146 T C 1.831 176.268 174.700 -0.438 0.000 1.131 146 T CA 1.064 62.765 62.100 -0.665 0.000 1.074 146 T CB 0.012 68.747 68.868 -0.223 0.000 0.944 146 T HN 0.346 nan 8.240 nan 0.000 0.516 147 R N 0.698 121.035 120.500 -0.271 0.000 2.276 147 R HA 0.262 4.602 4.340 -0.000 0.000 0.196 147 R C 1.488 177.686 176.300 -0.170 0.000 0.961 147 R CA 0.189 56.055 56.100 -0.390 0.000 1.024 147 R CB -0.029 30.035 30.300 -0.393 0.000 0.940 147 R HN 0.523 nan 8.270 nan 0.000 0.480 148 G N -0.049 108.715 108.800 -0.060 0.000 2.588 148 G HA2 0.002 3.962 3.960 -0.000 0.000 0.278 148 G HA3 0.002 3.962 3.960 -0.000 0.000 0.278 148 G C -0.138 174.865 174.900 0.170 0.000 1.307 148 G CA -0.334 44.791 45.100 0.042 0.000 1.016 148 G HN -0.004 nan 8.290 nan 0.000 0.503 149 D N -0.892 119.574 120.400 0.111 0.000 3.194 149 D HA 0.082 4.722 4.640 -0.000 0.000 0.290 149 D C 0.721 177.042 176.300 0.035 0.000 1.280 149 D CA 0.354 54.419 54.000 0.108 0.000 1.058 149 D CB 0.450 41.278 40.800 0.046 0.000 1.241 149 D HN 0.261 nan 8.370 nan 0.000 0.421 150 R N 1.694 122.082 120.500 -0.187 0.000 2.233 150 R HA 0.389 4.729 4.340 -0.000 0.000 0.334 150 R C -0.462 175.735 176.300 -0.172 0.000 1.037 150 R CA -0.364 55.450 56.100 -0.475 0.000 0.920 150 R CB 0.483 29.954 30.300 -1.383 0.000 1.137 150 R HN 0.219 nan 8.270 nan 0.000 0.492 151 N N -0.326 118.433 118.700 0.098 0.000 2.701 151 N HA 0.222 4.962 4.740 -0.000 0.000 0.290 151 N C -0.106 175.557 175.510 0.255 0.000 1.338 151 N CA -1.150 51.995 53.050 0.159 0.000 0.799 151 N CB 1.120 39.708 38.487 0.169 0.000 1.491 151 N HN 0.067 nan 8.380 nan 0.000 0.540 152 K N -0.538 119.973 120.400 0.184 0.000 2.504 152 K HA 0.201 4.521 4.320 -0.000 0.000 0.195 152 K C 0.587 177.282 176.600 0.158 0.000 1.036 152 K CA 0.672 57.054 56.287 0.159 0.000 0.984 152 K CB -0.296 32.264 32.500 0.100 0.000 0.788 152 K HN 0.456 nan 8.250 nan 0.000 0.488 153 L N -0.370 120.972 121.223 0.197 0.000 2.638 153 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 153 L C 0.678 177.843 176.870 0.493 0.000 1.099 153 L CA -0.377 54.612 54.840 0.248 0.000 0.883 153 L CB 0.285 42.434 42.059 0.149 0.000 1.136 153 L HN -0.060 nan 8.230 nan 0.000 0.492 154 R N 0.300 121.008 120.500 0.346 0.000 2.585 154 R HA 0.097 4.437 4.340 -0.000 0.000 0.275 154 R C -1.011 175.456 176.300 0.277 0.000 1.018 154 R CA 0.633 56.898 56.100 0.275 0.000 1.072 154 R CB 0.054 30.468 30.300 0.190 0.000 0.953 154 R HN 0.052 nan 8.270 nan 0.000 0.419 155 H N 1.805 120.961 119.070 0.142 0.000 2.894 155 H HA 0.304 4.860 4.556 -0.000 0.000 0.367 155 H C -1.274 174.056 175.328 0.002 0.000 1.144 155 H CA -0.818 55.301 56.048 0.119 0.000 1.180 155 H CB 1.359 31.254 29.762 0.222 0.000 1.758 155 H HN 0.390 nan 8.280 nan 0.000 0.541 156 L N 4.155 125.447 121.223 0.114 0.000 2.360 156 L HA 0.373 4.713 4.340 -0.000 0.000 0.276 156 L C -0.828 176.078 176.870 0.060 0.000 1.121 156 L CA 0.003 54.901 54.840 0.096 0.000 0.845 156 L CB -0.487 41.644 42.059 0.121 0.000 1.143 156 L HN 0.595 nan 8.230 nan 0.000 0.452 157 I N 1.969 122.511 120.570 -0.046 0.000 2.969 157 I HA 0.927 5.097 4.170 -0.000 0.000 0.307 157 I C -0.567 175.462 176.117 -0.147 0.000 1.149 157 I CA -0.487 60.668 61.300 -0.242 0.000 1.008 157 I CB 2.208 39.810 38.000 -0.663 0.000 1.232 157 I HN 0.594 nan 8.210 nan 0.000 0.435 158 S N 2.661 118.206 115.700 -0.258 0.000 2.556 158 S HA 0.934 5.404 4.470 -0.000 0.000 0.271 158 S C -0.857 173.503 174.600 -0.400 0.000 1.135 158 S CA -0.226 57.709 58.200 -0.440 0.000 0.858 158 S CB 1.594 64.455 63.200 -0.566 0.000 1.114 158 S HN 1.861 nan 8.310 nan 0.000 0.468 159 V N -0.474 119.191 119.914 -0.416 0.000 3.078 159 V HA 0.691 4.810 4.120 -0.000 0.000 0.311 159 V C -0.265 175.664 176.094 -0.276 0.000 1.138 159 V CA -1.297 60.831 62.300 -0.287 0.000 1.007 159 V CB 1.550 33.247 31.823 -0.210 0.000 1.045 159 V HN 1.237 nan 8.190 nan 0.000 0.432 160 K N 1.864 122.147 120.400 -0.194 0.000 2.451 160 K HA 0.234 4.554 4.320 -0.000 0.000 0.280 160 K C -0.294 176.245 176.600 -0.102 0.000 1.020 160 K CA -0.489 55.710 56.287 -0.146 0.000 1.008 160 K CB 0.747 33.192 32.500 -0.091 0.000 0.917 160 K HN 0.788 nan 8.250 nan 0.000 0.478 161 L N 4.824 125.993 121.223 -0.090 0.000 2.559 161 L HA 0.088 4.428 4.340 -0.000 0.000 0.274 161 L C 1.021 177.869 176.870 -0.037 0.000 1.205 161 L CA 2.177 56.979 54.840 -0.063 0.000 0.907 161 L CB 0.244 42.258 42.059 -0.076 0.000 1.153 161 L HN 1.005 nan 8.230 nan 0.000 0.490 162 G N 2.650 111.436 108.800 -0.023 0.000 2.201 162 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 162 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 162 G C 0.169 175.064 174.900 -0.009 0.000 0.994 162 G CA -0.159 44.935 45.100 -0.011 0.000 0.644 162 G HN 0.539 nan 8.290 nan 0.000 0.508 163 K N 0.952 121.341 120.400 -0.018 0.000 2.138 163 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 163 K C 0.433 177.023 176.600 -0.018 0.000 0.965 163 K CA -0.941 55.324 56.287 -0.036 0.000 0.868 163 K CB 1.674 34.133 32.500 -0.068 0.000 1.083 163 K HN 0.116 nan 8.250 nan 0.000 0.443 164 I N 4.914 125.465 120.570 -0.032 0.000 2.517 164 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 164 I C -1.855 174.215 176.117 -0.079 0.000 1.106 164 I CA -2.398 58.890 61.300 -0.020 0.000 1.402 164 I CB 0.102 38.081 38.000 -0.035 0.000 1.399 164 I HN 0.144 nan 8.210 nan 0.000 0.535 165 P HA 0.122 nan 4.420 nan 0.000 0.268 165 P C -0.178 177.027 177.300 -0.158 0.000 1.541 165 P CA -0.113 62.882 63.100 -0.174 0.000 1.093 165 P CB -0.225 31.318 31.700 -0.262 0.000 1.551 166 T N -1.571 112.905 114.554 -0.131 0.000 2.919 166 T HA 0.299 4.649 4.350 -0.000 0.000 0.282 166 T C 1.391 176.045 174.700 -0.077 0.000 1.020 166 T CA -0.731 61.307 62.100 -0.103 0.000 0.994 166 T CB 0.447 69.257 68.868 -0.096 0.000 1.180 166 T HN -0.084 nan 8.240 nan 0.000 0.566 167 V N 1.103 120.996 119.914 -0.034 0.000 2.287 167 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 167 V C 2.738 178.845 176.094 0.020 0.000 1.053 167 V CA 2.124 64.438 62.300 0.022 0.000 1.027 167 V CB -0.950 30.886 31.823 0.021 0.000 0.646 167 V HN 0.911 nan 8.190 nan 0.000 0.447 168 E N -0.289 119.896 120.200 -0.024 0.000 2.112 168 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 168 E C 2.070 178.639 176.600 -0.052 0.000 0.979 168 E CA 0.898 57.276 56.400 -0.036 0.000 0.814 168 E CB -0.198 29.474 29.700 -0.048 0.000 0.762 168 E HN 0.512 nan 8.360 nan 0.000 0.460 169 N N 0.822 119.477 118.700 -0.074 0.000 2.142 169 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 169 N C 0.505 175.944 175.510 -0.119 0.000 1.023 169 N CA 0.447 53.440 53.050 -0.096 0.000 0.852 169 N CB -0.080 38.341 38.487 -0.110 0.000 0.998 169 N HN -0.081 nan 8.380 nan 0.000 0.424 170 S N 0.450 116.070 115.700 -0.134 0.000 2.576 170 S HA 0.133 4.603 4.470 -0.000 0.000 0.272 170 S C 0.411 174.924 174.600 -0.144 0.000 1.352 170 S CA -0.250 57.829 58.200 -0.202 0.000 1.021 170 S CB 0.991 64.010 63.200 -0.303 0.000 0.887 170 S HN 0.233 nan 8.310 nan 0.000 0.542 171 I N 1.293 121.714 120.570 -0.249 0.000 2.509 171 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 171 I C -1.428 174.489 176.117 -0.334 0.000 1.020 171 I CA -1.027 60.133 61.300 -0.232 0.000 1.088 171 I CB 0.835 38.620 38.000 -0.359 0.000 1.267 171 I HN 0.486 nan 8.210 nan 0.000 0.430 172 F N 6.477 126.200 119.950 -0.379 0.000 2.411 172 F HA 0.327 4.854 4.527 -0.000 0.000 0.350 172 F C 1.274 176.901 175.800 -0.289 0.000 1.114 172 F CA -0.383 57.454 58.000 -0.272 0.000 1.135 172 F CB 0.712 39.586 39.000 -0.210 0.000 1.120 172 F HN 0.554 nan 8.300 nan 0.000 0.495 173 H N 3.592 122.694 119.070 0.053 0.000 2.388 173 H HA 0.216 4.772 4.556 -0.000 0.000 0.304 173 H C 0.373 175.751 175.328 0.083 0.000 1.049 173 H CA 1.205 57.197 56.048 -0.093 0.000 1.371 173 H CB 0.669 30.237 29.762 -0.323 0.000 1.436 173 H HN 0.590 nan 8.280 nan 0.000 0.544 174 M N -1.422 118.362 119.600 0.306 0.000 2.660 174 M HA 0.531 5.011 4.480 -0.000 0.000 0.281 174 M C -1.733 174.534 176.300 -0.055 0.000 1.131 174 M CA -0.867 54.583 55.300 0.250 0.000 0.858 174 M CB 2.030 34.793 32.600 0.271 0.000 1.732 174 M HN -0.074 nan 8.290 nan 0.000 0.516 175 A N 1.926 124.535 122.820 -0.352 0.000 2.520 175 A HA 0.733 5.053 4.320 -0.000 0.000 0.245 175 A C 0.053 177.432 177.584 -0.342 0.000 1.072 175 A CA 0.504 52.093 52.037 -0.747 0.000 0.761 175 A CB -0.461 18.265 19.000 -0.456 0.000 1.004 175 A HN 1.849 nan 8.150 nan 0.000 0.499 176 A N 2.633 125.286 122.820 -0.278 0.000 2.577 176 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 176 A C -0.126 177.401 177.584 -0.096 0.000 1.060 176 A CA -0.333 51.556 52.037 -0.246 0.000 0.697 176 A CB 0.576 19.495 19.000 -0.135 0.000 1.281 176 A HN 1.485 nan 8.150 nan 0.000 0.402 177 W N 1.238 122.541 121.300 0.005 0.000 3.005 177 W HA 0.534 5.194 4.660 -0.000 0.000 0.374 177 W C 0.007 176.548 176.519 0.037 0.000 1.076 177 W CA 0.298 57.651 57.345 0.013 0.000 1.794 177 W CB 0.143 29.614 29.460 0.019 0.000 1.113 177 W HN 0.815 nan 8.180 nan 0.000 0.584 178 S N 0.388 116.171 115.700 0.140 0.000 2.543 178 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 178 S C -0.599 174.010 174.600 0.016 0.000 1.148 178 S CA 0.006 58.297 58.200 0.153 0.000 0.914 178 S CB 1.464 64.784 63.200 0.200 0.000 1.096 178 S HN 0.294 nan 8.310 nan 0.000 0.471 179 G N 1.087 109.909 108.800 0.036 0.000 2.708 179 G HA2 0.803 4.763 3.960 -0.000 0.000 0.289 179 G HA3 0.803 4.763 3.960 -0.000 0.000 0.289 179 G C -1.155 173.661 174.900 -0.141 0.000 1.416 179 G CA -0.287 44.819 45.100 0.009 0.000 0.829 179 G HN 1.140 nan 8.290 nan 0.000 0.480 180 S N -2.001 113.623 115.700 -0.127 0.000 2.595 180 S HA 0.866 5.336 4.470 -0.000 0.000 0.270 180 S C -1.247 173.280 174.600 -0.121 0.000 1.145 180 S CA 0.466 58.464 58.200 -0.338 0.000 0.825 180 S CB 1.254 64.282 63.200 -0.286 0.000 1.107 180 S HN 2.392 nan 8.310 nan 0.000 0.461 181 A N 0.580 123.327 122.820 -0.122 0.000 2.612 181 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 181 A C -0.933 176.677 177.584 0.043 0.000 1.075 181 A CA -0.183 51.759 52.037 -0.159 0.000 0.680 181 A CB 0.621 19.214 19.000 -0.678 0.000 1.279 181 A HN 2.203 nan 8.150 nan 0.000 0.411 182 c N -0.691 117.966 118.600 0.094 0.000 3.241 182 c HA 0.796 5.366 4.570 -0.000 0.000 0.348 182 c C -0.670 173.337 174.090 -0.138 0.000 1.180 182 c CA -0.774 55.605 56.329 0.083 0.000 1.273 182 c CB 0.334 42.869 42.510 0.041 0.000 1.620 182 c HN 1.235 nan 8.230 nan 0.000 0.510 183 H N 0.703 119.462 119.070 -0.519 0.000 2.472 183 H HA 0.560 5.116 4.556 -0.000 0.000 0.335 183 H C 0.426 175.584 175.328 -0.283 0.000 1.136 183 H CA 0.375 55.979 56.048 -0.740 0.000 1.264 183 H CB 1.375 30.435 29.762 -1.170 0.000 1.486 183 H HN 0.849 nan 8.280 nan 0.000 0.517 184 D N 1.967 122.258 120.400 -0.181 0.000 2.440 184 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 184 D C 1.389 177.846 176.300 0.263 0.000 1.150 184 D CA 0.459 54.511 54.000 0.086 0.000 0.832 184 D CB 0.549 41.431 40.800 0.137 0.000 0.992 184 D HN 0.838 nan 8.370 nan 0.000 0.502 185 G N 1.022 110.034 108.800 0.353 0.000 2.397 185 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.211 185 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.211 185 G C 1.188 176.193 174.900 0.175 0.000 1.077 185 G CA 0.221 45.475 45.100 0.257 0.000 0.649 185 G HN 0.370 nan 8.290 nan 0.000 0.511 186 K N 0.229 120.624 120.400 -0.008 0.000 2.287 186 K HA 0.431 4.751 4.320 -0.000 0.000 0.199 186 K C 0.679 177.115 176.600 -0.274 0.000 1.061 186 K CA 1.050 57.260 56.287 -0.127 0.000 0.976 186 K CB 0.718 33.071 32.500 -0.246 0.000 0.898 186 K HN 0.374 nan 8.250 nan 0.000 0.492 187 E N -0.809 119.017 120.200 -0.623 0.000 2.423 187 E HA 0.174 4.524 4.350 -0.000 0.000 0.280 187 E C -1.928 174.058 176.600 -1.024 0.000 1.030 187 E CA -0.704 55.217 56.400 -0.797 0.000 0.812 187 E CB 0.595 29.827 29.700 -0.780 0.000 1.313 187 E HN 0.001 nan 8.360 nan 0.000 0.456 188 W N 1.634 122.529 121.300 -0.675 0.000 2.266 188 W HA 0.388 5.048 4.660 -0.000 0.000 0.317 188 W C -0.046 176.066 176.519 -0.677 0.000 1.310 188 W CA -0.058 56.917 57.345 -0.616 0.000 1.207 188 W CB 1.465 30.559 29.460 -0.611 0.000 1.199 188 W HN 0.200 nan 8.180 nan 0.000 0.544 189 T N 4.118 118.524 114.554 -0.247 0.000 2.767 189 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 189 T C -1.095 173.419 174.700 -0.311 0.000 0.973 189 T CA -0.407 61.632 62.100 -0.102 0.000 0.996 189 T CB 0.213 69.113 68.868 0.054 0.000 0.927 189 T HN 0.055 nan 8.240 nan 0.000 0.456 190 Y N 2.464 122.792 120.300 0.047 0.000 2.335 190 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 190 Y C -0.042 175.829 175.900 -0.049 0.000 0.977 190 Y CA -1.239 56.821 58.100 -0.066 0.000 1.114 190 Y CB 0.756 39.133 38.460 -0.139 0.000 1.182 190 Y HN 0.452 nan 8.280 nan 0.000 0.463 191 I N 2.406 123.014 120.570 0.063 0.000 2.441 191 I HA 0.771 4.940 4.170 -0.000 0.000 0.295 191 I C 0.202 176.319 176.117 -0.001 0.000 0.994 191 I CA -0.271 61.036 61.300 0.013 0.000 1.144 191 I CB 2.109 40.083 38.000 -0.044 0.000 1.314 191 I HN 0.774 nan 8.210 nan 0.000 0.445 192 G N 4.742 113.525 108.800 -0.028 0.000 2.684 192 G HA2 0.570 4.530 3.960 -0.000 0.000 0.289 192 G HA3 0.570 4.530 3.960 -0.000 0.000 0.289 192 G C -1.780 173.006 174.900 -0.191 0.000 1.416 192 G CA -0.397 44.651 45.100 -0.086 0.000 1.235 192 G HN 0.315 nan 8.290 nan 0.000 0.576 193 V N 3.643 123.357 119.914 -0.333 0.000 2.370 193 V HA 0.609 4.729 4.120 -0.000 0.000 0.283 193 V C -0.425 174.999 176.094 -1.116 0.000 1.023 193 V CA -0.486 61.479 62.300 -0.558 0.000 0.857 193 V CB 1.242 32.752 31.823 -0.521 0.000 0.985 193 V HN 0.963 nan 8.190 nan 0.000 0.443 194 D N 3.101 122.946 120.400 -0.924 0.000 2.837 194 D HA 0.819 5.459 4.640 -0.000 0.000 0.294 194 D C 0.040 176.162 176.300 -0.296 0.000 1.158 194 D CA -0.067 53.294 54.000 -1.065 0.000 1.073 194 D CB 1.787 42.260 40.800 -0.545 0.000 1.419 194 D HN 1.088 nan 8.370 nan 0.000 0.584 195 G N -0.857 108.028 108.800 0.142 0.000 2.497 195 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 195 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 195 G C -2.936 172.190 174.900 0.376 0.000 1.288 195 G CA -0.522 44.708 45.100 0.217 0.000 0.899 195 G HN 0.635 nan 8.290 nan 0.000 0.608 196 P HA 0.180 nan 4.420 nan 0.000 0.270 196 P C 0.773 178.178 177.300 0.176 0.000 1.227 196 P CA 0.142 63.341 63.100 0.165 0.000 0.788 196 P CB 0.666 32.427 31.700 0.101 0.000 0.926 197 E N 0.603 120.845 120.200 0.069 0.000 2.153 197 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 197 E C 1.346 177.974 176.600 0.047 0.000 0.988 197 E CA 1.614 58.022 56.400 0.013 0.000 0.811 197 E CB -0.280 29.385 29.700 -0.057 0.000 0.746 197 E HN 0.654 nan 8.360 nan 0.000 0.466 198 N N -0.662 118.067 118.700 0.048 0.000 2.280 198 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 198 N C 0.551 176.090 175.510 0.048 0.000 1.109 198 N CA 0.061 53.132 53.050 0.034 0.000 0.855 198 N CB 0.471 38.970 38.487 0.021 0.000 0.974 198 N HN -0.123 nan 8.380 nan 0.000 0.482 199 N N 0.348 119.097 118.700 0.082 0.000 2.600 199 N HA 0.162 4.902 4.740 -0.000 0.000 0.246 199 N C -0.893 174.696 175.510 0.131 0.000 1.454 199 N CA -0.140 52.965 53.050 0.093 0.000 1.120 199 N CB 0.346 38.878 38.487 0.075 0.000 1.478 199 N HN 0.352 nan 8.380 nan 0.000 0.541 200 A N 0.436 123.362 122.820 0.176 0.000 2.454 200 A HA 0.446 4.766 4.320 -0.000 0.000 0.256 200 A C -0.115 177.523 177.584 0.090 0.000 1.132 200 A CA 0.244 52.404 52.037 0.205 0.000 0.810 200 A CB 0.219 19.449 19.000 0.383 0.000 1.083 200 A HN 0.522 nan 8.150 nan 0.000 0.516 201 L N -0.374 120.839 121.223 -0.016 0.000 2.580 201 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 201 L C -0.973 175.818 176.870 -0.132 0.000 0.955 201 L CA -0.269 54.527 54.840 -0.074 0.000 0.886 201 L CB 1.597 43.608 42.059 -0.080 0.000 1.263 201 L HN 0.726 nan 8.230 nan 0.000 0.406 202 L N 5.166 126.345 121.223 -0.073 0.000 2.319 202 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 202 L C -0.650 176.190 176.870 -0.050 0.000 1.099 202 L CA 0.179 54.981 54.840 -0.064 0.000 0.828 202 L CB 0.211 42.280 42.059 0.016 0.000 1.150 202 L HN 0.642 nan 8.230 nan 0.000 0.442 203 K N 6.250 126.622 120.400 -0.047 0.000 2.259 203 K HA 0.617 4.936 4.320 -0.000 0.000 0.249 203 K C -1.257 175.372 176.600 0.048 0.000 0.942 203 K CA -0.676 55.619 56.287 0.013 0.000 0.816 203 K CB 2.414 34.937 32.500 0.039 0.000 1.155 203 K HN 0.490 nan 8.250 nan 0.000 0.428 204 I N 1.862 122.482 120.570 0.082 0.000 2.465 204 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 204 I C -0.656 175.529 176.117 0.114 0.000 1.014 204 I CA -0.721 60.628 61.300 0.082 0.000 1.093 204 I CB 1.941 39.967 38.000 0.042 0.000 1.267 204 I HN 0.423 nan 8.210 nan 0.000 0.431 205 K N 5.511 125.978 120.400 0.111 0.000 2.426 205 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 205 K C -1.888 174.851 176.600 0.231 0.000 0.936 205 K CA -0.637 55.675 56.287 0.041 0.000 0.801 205 K CB 1.614 34.016 32.500 -0.164 0.000 1.139 205 K HN 0.500 nan 8.250 nan 0.000 0.424 206 Y N 4.598 124.921 120.300 0.038 0.000 2.417 206 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 206 Y C 0.684 176.648 175.900 0.107 0.000 0.961 206 Y CA 0.844 58.974 58.100 0.052 0.000 1.215 206 Y CB 0.902 39.375 38.460 0.022 0.000 1.120 206 Y HN 1.023 nan 8.280 nan 0.000 0.499 207 G N 4.842 113.639 108.800 -0.004 0.000 2.620 207 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 207 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 207 G C 0.968 175.976 174.900 0.181 0.000 1.179 207 G CA 0.759 45.926 45.100 0.111 0.000 0.971 207 G HN 0.506 nan 8.290 nan 0.000 0.544 208 E N 1.502 121.748 120.200 0.077 0.000 2.340 208 E HA 0.420 4.770 4.350 -0.000 0.000 0.194 208 E C 1.510 178.095 176.600 -0.025 0.000 0.996 208 E CA 0.831 57.247 56.400 0.027 0.000 0.869 208 E CB 0.124 29.853 29.700 0.048 0.000 0.835 208 E HN 0.916 nan 8.360 nan 0.000 0.493 209 A N 0.985 123.819 122.820 0.024 0.000 2.328 209 A HA 0.381 4.701 4.320 -0.000 0.000 0.284 209 A C -0.886 176.682 177.584 -0.027 0.000 1.160 209 A CA -0.384 51.688 52.037 0.059 0.000 0.818 209 A CB -0.079 19.000 19.000 0.132 0.000 1.087 209 A HN -0.004 nan 8.150 nan 0.000 0.504 210 Y N 1.768 122.137 120.300 0.116 0.000 2.436 210 Y HA 0.249 4.799 4.550 -0.000 0.000 0.336 210 Y C 1.702 177.651 175.900 0.083 0.000 1.049 210 Y CA 0.829 58.988 58.100 0.098 0.000 1.294 210 Y CB 0.927 39.427 38.460 0.067 0.000 1.179 210 Y HN 0.791 nan 8.280 nan 0.000 0.520 211 T N -2.465 112.193 114.554 0.174 0.000 2.955 211 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 211 T C -0.056 174.687 174.700 0.071 0.000 1.002 211 T CA 0.069 62.232 62.100 0.106 0.000 0.970 211 T CB 0.572 69.478 68.868 0.064 0.000 1.091 211 T HN 0.496 nan 8.240 nan 0.000 0.495 212 D N 0.386 120.832 120.400 0.077 0.000 2.742 212 D HA 0.446 5.086 4.640 -0.000 0.000 0.262 212 D C -1.474 174.851 176.300 0.041 0.000 1.240 212 D CA -0.009 54.020 54.000 0.047 0.000 0.752 212 D CB 1.998 42.812 40.800 0.024 0.000 1.290 212 D HN 0.338 nan 8.370 nan 0.000 0.420 213 T N -1.694 112.870 114.554 0.015 0.000 2.843 213 T HA 0.676 5.026 4.350 -0.000 0.000 0.302 213 T C -1.645 173.048 174.700 -0.011 0.000 1.232 213 T CA -0.639 61.440 62.100 -0.035 0.000 1.009 213 T CB 1.611 70.391 68.868 -0.147 0.000 1.254 213 T HN 0.337 nan 8.240 nan 0.000 0.504 214 Y N 0.685 120.872 120.300 -0.187 0.000 2.477 214 Y HA 0.558 5.108 4.550 -0.000 0.000 0.347 214 Y C -0.420 175.375 175.900 -0.176 0.000 0.981 214 Y CA -0.822 57.209 58.100 -0.116 0.000 1.033 214 Y CB 1.772 40.218 38.460 -0.024 0.000 1.245 214 Y HN 0.830 nan 8.280 nan 0.000 0.455 215 H N 2.203 121.090 119.070 -0.305 0.000 2.479 215 H HA 0.213 4.769 4.556 -0.000 0.000 0.335 215 H C -0.227 175.106 175.328 0.008 0.000 1.142 215 H CA -0.514 55.464 56.048 -0.117 0.000 1.234 215 H CB 2.099 31.776 29.762 -0.142 0.000 1.503 215 H HN 0.620 nan 8.280 nan 0.000 0.510 216 S N 1.558 117.369 115.700 0.185 0.000 2.558 216 S HA -0.095 4.375 4.470 -0.000 0.000 0.293 216 S C 0.608 175.294 174.600 0.143 0.000 1.292 216 S CA 0.177 58.450 58.200 0.122 0.000 1.063 216 S CB -0.139 63.103 63.200 0.071 0.000 0.831 216 S HN 0.660 nan 8.310 nan 0.000 0.499 217 Y N 2.241 122.606 120.300 0.108 0.000 2.423 217 Y HA 0.655 5.205 4.550 -0.000 0.000 0.257 217 Y C 1.149 177.092 175.900 0.071 0.000 1.087 217 Y CA 0.046 58.198 58.100 0.087 0.000 1.258 217 Y CB -0.185 38.359 38.460 0.141 0.000 1.237 217 Y HN 0.586 nan 8.280 nan 0.000 0.517 218 A N 0.536 123.167 122.820 -0.315 0.000 2.535 218 A HA 0.265 4.585 4.320 -0.000 0.000 0.273 218 A C 0.314 177.842 177.584 -0.093 0.000 1.267 218 A CA -0.160 51.799 52.037 -0.131 0.000 0.940 218 A CB -1.082 17.820 19.000 -0.163 0.000 1.101 218 A HN 0.514 nan 8.150 nan 0.000 0.521 219 N N 0.578 119.234 118.700 -0.074 0.000 2.693 219 N HA -0.203 4.536 4.740 -0.000 0.000 0.250 219 N C -0.389 175.104 175.510 -0.028 0.000 1.033 219 N CA 1.077 54.111 53.050 -0.027 0.000 0.747 219 N CB -0.857 37.629 38.487 -0.002 0.000 0.964 219 N HN 0.478 nan 8.380 nan 0.000 0.540 220 N N 0.788 119.455 118.700 -0.055 0.000 2.675 220 N HA 0.304 5.043 4.740 -0.000 0.000 0.254 220 N C -0.925 174.566 175.510 -0.031 0.000 1.224 220 N CA -0.500 52.528 53.050 -0.037 0.000 0.777 220 N CB 0.209 38.674 38.487 -0.036 0.000 1.256 220 N HN 0.261 nan 8.380 nan 0.000 0.531 221 I N 1.072 121.650 120.570 0.012 0.000 7.533 221 I HA -0.323 3.847 4.170 -0.000 0.000 0.126 221 I C -0.233 175.959 176.117 0.126 0.000 1.830 221 I CA -0.001 61.341 61.300 0.070 0.000 2.068 221 I CB -0.635 37.349 38.000 -0.026 0.000 3.648 221 I HN 0.375 nan 8.210 nan 0.000 0.179 222 L N 5.887 127.214 121.223 0.173 0.000 2.534 222 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 222 L C 0.664 177.667 176.870 0.221 0.000 1.178 222 L CA 0.967 55.878 54.840 0.120 0.000 0.907 222 L CB 0.322 42.445 42.059 0.107 0.000 1.164 222 L HN 0.331 nan 8.230 nan 0.000 0.482 223 R N 2.596 123.182 120.500 0.142 0.000 2.803 223 R HA 0.674 5.014 4.340 -0.000 0.000 0.276 223 R C -0.352 175.982 176.300 0.055 0.000 0.978 223 R CA -0.443 55.749 56.100 0.154 0.000 0.939 223 R CB 2.059 32.438 30.300 0.131 0.000 1.179 223 R HN 0.748 nan 8.270 nan 0.000 0.472 224 T N -0.834 113.739 114.554 0.031 0.000 2.718 224 T HA 0.152 4.501 4.350 -0.000 0.000 0.267 224 T C 0.710 175.375 174.700 -0.057 0.000 0.957 224 T CA -0.394 61.680 62.100 -0.043 0.000 1.025 224 T CB 1.337 70.156 68.868 -0.082 0.000 1.355 224 T HN 0.582 nan 8.240 nan 0.000 0.572 225 Q N -0.262 119.465 119.800 -0.122 0.000 2.234 225 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 225 Q C 0.189 176.107 176.000 -0.137 0.000 0.980 225 Q CA 1.370 57.092 55.803 -0.134 0.000 0.869 225 Q CB -0.044 28.593 28.738 -0.169 0.000 0.912 225 Q HN 0.656 nan 8.270 nan 0.000 0.436 226 E N -1.023 119.066 120.200 -0.184 0.000 3.370 226 E HA -0.179 4.171 4.350 -0.000 0.000 0.291 226 E C -1.047 175.241 176.600 -0.521 0.000 0.916 226 E CA 1.080 57.375 56.400 -0.175 0.000 0.981 226 E CB -1.334 28.444 29.700 0.130 0.000 1.498 226 E HN 0.477 nan 8.360 nan 0.000 0.452 227 S N -2.741 112.492 115.700 -0.777 0.000 2.656 227 S HA 0.813 5.283 4.470 -0.000 0.000 0.273 227 S C -0.032 174.130 174.600 -0.730 0.000 1.168 227 S CA -0.870 56.764 58.200 -0.942 0.000 0.817 227 S CB 1.438 64.541 63.200 -0.162 0.000 1.146 227 S HN 0.677 nan 8.310 nan 0.000 0.475 228 A N 0.568 123.236 122.820 -0.253 0.000 2.598 228 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 228 A C 0.958 178.529 177.584 -0.022 0.000 1.032 228 A CA 0.149 52.200 52.037 0.024 0.000 0.760 228 A CB -1.598 17.552 19.000 0.251 0.000 0.946 228 A HN 1.580 nan 8.150 nan 0.000 0.512 229 c N 1.970 120.561 118.600 -0.015 0.000 2.480 229 c HA 0.653 5.223 4.570 -0.000 0.000 0.344 229 c C 0.278 174.390 174.090 0.036 0.000 1.380 229 c CA -1.361 54.967 56.329 -0.003 0.000 2.386 229 c CB 0.278 42.777 42.510 -0.017 0.000 2.210 229 c HN 0.803 nan 8.230 nan 0.000 0.640 230 N N -0.255 118.461 118.700 0.026 0.000 2.410 230 N HA 0.416 5.156 4.740 -0.000 0.000 0.287 230 N C -1.579 174.068 175.510 0.228 0.000 1.044 230 N CA -0.125 52.946 53.050 0.035 0.000 0.881 230 N CB 1.749 39.977 38.487 -0.432 0.000 1.405 230 N HN 0.742 nan 8.380 nan 0.000 0.490 231 c N 2.618 121.416 118.600 0.330 0.000 2.329 231 c HA 0.652 5.221 4.570 -0.000 0.000 0.329 231 c C 0.546 174.744 174.090 0.180 0.000 1.275 231 c CA -0.854 55.603 56.329 0.212 0.000 1.726 231 c CB -0.151 42.383 42.510 0.039 0.000 2.291 231 c HN 0.683 nan 8.230 nan 0.000 0.514 232 I N 1.999 122.602 120.570 0.055 0.000 2.534 232 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 232 I C 0.797 176.638 176.117 -0.460 0.000 1.077 232 I CA 0.490 61.623 61.300 -0.278 0.000 1.051 232 I CB 1.366 39.270 38.000 -0.160 0.000 1.234 232 I HN 0.963 nan 8.210 nan 0.000 0.425 233 G N 4.811 113.044 108.800 -0.945 0.000 2.341 233 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.292 233 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.292 233 G C 1.034 175.313 174.900 -1.034 0.000 1.021 233 G CA 0.552 45.191 45.100 -0.767 0.000 0.905 233 G HN 2.038 nan 8.290 nan 0.000 0.508 234 G N -1.428 106.724 108.800 -1.079 0.000 2.184 234 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 234 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 234 G C 0.154 174.551 174.900 -0.839 0.000 0.975 234 G CA 0.462 44.614 45.100 -1.580 0.000 0.642 234 G HN 1.108 nan 8.290 nan 0.000 0.536 235 N N 0.600 118.979 118.700 -0.535 0.000 2.485 235 N HA 0.408 5.148 4.740 -0.000 0.000 0.243 235 N C 0.064 175.391 175.510 -0.306 0.000 0.987 235 N CA -0.023 52.772 53.050 -0.426 0.000 0.940 235 N CB 0.961 39.220 38.487 -0.379 0.000 1.122 235 N HN 0.249 nan 8.380 nan 0.000 0.509 236 c N 2.713 121.137 118.600 -0.293 0.000 2.499 236 c HA 0.330 4.900 4.570 -0.000 0.000 0.386 236 c C 0.280 174.216 174.090 -0.257 0.000 1.293 236 c CA -0.634 55.602 56.329 -0.155 0.000 1.884 236 c CB -1.624 40.825 42.510 -0.102 0.000 2.509 236 c HN 0.513 nan 8.230 nan 0.000 0.566 237 Y N 2.482 122.752 120.300 -0.049 0.000 2.360 237 Y HA 0.659 5.209 4.550 -0.000 0.000 0.337 237 Y C 0.008 175.931 175.900 0.038 0.000 1.039 237 Y CA -0.711 57.377 58.100 -0.020 0.000 1.109 237 Y CB 1.165 39.584 38.460 -0.068 0.000 1.201 237 Y HN 0.558 nan 8.280 nan 0.000 0.458 238 L N 4.998 126.355 121.223 0.223 0.000 2.476 238 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 238 L C -1.046 175.765 176.870 -0.097 0.000 0.965 238 L CA -0.759 54.115 54.840 0.058 0.000 0.845 238 L CB 1.611 43.632 42.059 -0.063 0.000 1.259 238 L HN 0.698 nan 8.230 nan 0.000 0.403 239 M N 6.356 125.753 119.600 -0.338 0.000 2.228 239 M HA 0.430 4.910 4.480 -0.000 0.000 0.351 239 M C -0.885 175.173 176.300 -0.403 0.000 1.233 239 M CA -0.118 54.694 55.300 -0.814 0.000 1.129 239 M CB 0.521 32.638 32.600 -0.806 0.000 1.604 239 M HN 0.720 nan 8.290 nan 0.000 0.457 240 I N 1.039 121.391 120.570 -0.362 0.000 2.730 240 I HA 0.682 4.851 4.170 -0.000 0.000 0.298 240 I C -0.925 175.162 176.117 -0.050 0.000 1.089 240 I CA -0.574 60.640 61.300 -0.144 0.000 1.041 240 I CB 2.521 40.476 38.000 -0.075 0.000 1.235 240 I HN 0.560 nan 8.210 nan 0.000 0.423 241 T N 1.957 116.526 114.554 0.024 0.000 2.896 241 T HA 0.490 4.840 4.350 -0.000 0.000 0.297 241 T C -1.833 172.864 174.700 -0.004 0.000 1.108 241 T CA -0.230 61.905 62.100 0.059 0.000 1.004 241 T CB 1.764 70.617 68.868 -0.024 0.000 1.159 241 T HN 0.829 nan 8.240 nan 0.000 0.499 242 D N -0.018 120.310 120.400 -0.120 0.000 2.927 242 D HA 0.668 5.308 4.640 -0.000 0.000 0.219 242 D C -0.327 175.836 176.300 -0.228 0.000 1.248 242 D CA 0.538 54.339 54.000 -0.331 0.000 0.861 242 D CB 1.873 42.049 40.800 -1.040 0.000 1.677 242 D HN 1.047 nan 8.370 nan 0.000 0.511 243 G N 0.657 109.365 108.800 -0.154 0.000 2.369 243 G HA2 0.287 4.247 3.960 -0.000 0.000 0.307 243 G HA3 0.287 4.247 3.960 -0.000 0.000 0.307 243 G C -0.960 173.908 174.900 -0.054 0.000 1.327 243 G CA -0.275 44.769 45.100 -0.094 0.000 0.963 243 G HN 0.437 nan 8.290 nan 0.000 0.590 244 S N -0.605 115.088 115.700 -0.012 0.000 2.572 244 S HA 0.516 4.986 4.470 -0.000 0.000 0.279 244 S C 1.797 176.438 174.600 0.069 0.000 1.341 244 S CA 0.942 59.154 58.200 0.019 0.000 1.043 244 S CB 0.999 64.217 63.200 0.031 0.000 0.887 244 S HN 2.075 nan 8.310 nan 0.000 0.516 245 A N 3.237 126.097 122.820 0.066 0.000 2.121 245 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 245 A C 1.508 179.129 177.584 0.062 0.000 1.154 245 A CA 1.272 53.374 52.037 0.108 0.000 0.679 245 A CB -0.248 18.779 19.000 0.045 0.000 0.795 245 A HN 0.775 nan 8.150 nan 0.000 0.458 246 S N -1.664 114.041 115.700 0.008 0.000 2.937 246 S HA 0.510 4.980 4.470 -0.000 0.000 0.252 246 S C 0.526 175.055 174.600 -0.118 0.000 1.022 246 S CA 0.009 58.149 58.200 -0.100 0.000 1.079 246 S CB 0.648 63.803 63.200 -0.077 0.000 1.035 246 S HN 0.823 nan 8.310 nan 0.000 0.594 247 G N 1.055 109.857 108.800 0.002 0.000 2.871 247 G HA2 0.530 4.490 3.960 -0.000 0.000 0.282 247 G HA3 0.530 4.490 3.960 -0.000 0.000 0.282 247 G C -1.265 173.813 174.900 0.296 0.000 1.212 247 G CA -0.790 44.374 45.100 0.106 0.000 0.812 247 G HN 0.124 nan 8.290 nan 0.000 0.547 248 I N 1.636 122.361 120.570 0.258 0.000 2.668 248 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 248 I C 0.184 176.326 176.117 0.042 0.000 1.168 248 I CA 0.549 61.974 61.300 0.208 0.000 1.424 248 I CB 0.615 38.695 38.000 0.132 0.000 1.377 248 I HN 0.150 nan 8.210 nan 0.000 0.560 249 S N 5.178 120.808 115.700 -0.117 0.000 2.300 249 S HA 0.119 4.588 4.470 -0.000 0.000 0.172 249 S C 0.177 174.698 174.600 -0.131 0.000 1.484 249 S CA -0.617 57.418 58.200 -0.274 0.000 1.265 249 S CB -0.040 62.706 63.200 -0.757 0.000 1.313 249 S HN 0.603 nan 8.310 nan 0.000 0.387 250 E N 2.203 122.422 120.200 0.032 0.000 2.491 250 E HA 0.053 4.403 4.350 -0.000 0.000 0.250 250 E C 0.693 177.400 176.600 0.179 0.000 1.061 250 E CA -0.157 56.311 56.400 0.113 0.000 0.942 250 E CB 0.156 29.948 29.700 0.153 0.000 0.957 250 E HN 0.715 nan 8.360 nan 0.000 0.480 251 C N 3.683 123.048 119.300 0.109 0.000 2.470 251 C HA 0.686 5.146 4.460 -0.000 0.000 0.350 251 C C 0.185 175.214 174.990 0.064 0.000 1.341 251 C CA -0.726 58.341 59.018 0.082 0.000 2.440 251 C CB 0.552 28.262 27.740 -0.051 0.000 2.295 251 C HN 0.874 nan 8.230 nan 0.000 0.645 252 R N -0.575 119.890 120.500 -0.060 0.000 2.739 252 R HA 0.663 5.002 4.340 -0.000 0.000 0.271 252 R C -1.831 174.298 176.300 -0.284 0.000 1.010 252 R CA -0.427 55.608 56.100 -0.108 0.000 0.897 252 R CB 1.687 31.864 30.300 -0.204 0.000 1.236 252 R HN 0.756 nan 8.270 nan 0.000 0.466 253 F N 1.652 121.498 119.950 -0.174 0.000 2.495 253 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 253 F C -0.275 175.377 175.800 -0.246 0.000 1.103 253 F CA -0.663 57.245 58.000 -0.153 0.000 0.949 253 F CB 1.468 40.430 39.000 -0.063 0.000 1.142 253 F HN 0.027 nan 8.300 nan 0.000 0.457 254 L N 3.039 124.217 121.223 -0.075 0.000 2.325 254 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 254 L C -0.416 176.362 176.870 -0.154 0.000 1.023 254 L CA -0.954 53.762 54.840 -0.206 0.000 0.811 254 L CB 1.926 43.804 42.059 -0.301 0.000 1.249 254 L HN 0.515 nan 8.230 nan 0.000 0.431 255 K N 3.692 123.937 120.400 -0.258 0.000 2.265 255 K HA 0.622 4.942 4.320 -0.000 0.000 0.267 255 K C -1.288 175.089 176.600 -0.370 0.000 0.994 255 K CA -0.435 55.562 56.287 -0.483 0.000 0.860 255 K CB 1.121 33.306 32.500 -0.525 0.000 1.099 255 K HN 0.512 nan 8.250 nan 0.000 0.448 256 I N 4.116 124.456 120.570 -0.383 0.000 2.436 256 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 256 I C -0.403 175.527 176.117 -0.312 0.000 1.010 256 I CA -0.860 60.273 61.300 -0.279 0.000 1.098 256 I CB 1.965 39.842 38.000 -0.204 0.000 1.266 256 I HN 0.506 nan 8.210 nan 0.000 0.434 257 R N 5.004 125.326 120.500 -0.297 0.000 2.476 257 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 257 R C -0.396 175.679 176.300 -0.376 0.000 0.965 257 R CA -0.428 55.470 56.100 -0.337 0.000 0.867 257 R CB 1.057 31.175 30.300 -0.302 0.000 1.176 257 R HN 0.652 nan 8.270 nan 0.000 0.447 258 E N 2.490 122.381 120.200 -0.516 0.000 2.294 258 E HA -0.274 4.076 4.350 -0.000 0.000 0.228 258 E C 0.502 176.475 176.600 -1.045 0.000 1.253 258 E CA 1.125 56.908 56.400 -1.028 0.000 0.716 258 E CB -0.992 28.420 29.700 -0.479 0.000 1.184 258 E HN 1.125 nan 8.360 nan 0.000 0.374 259 G N -0.447 107.925 108.800 -0.713 0.000 2.176 259 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.253 259 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.253 259 G C 0.106 174.905 174.900 -0.169 0.000 0.979 259 G CA 0.301 45.211 45.100 -0.316 0.000 0.641 259 G HN 0.276 nan 8.290 nan 0.000 0.530 260 R N -0.460 119.922 120.500 -0.197 0.000 2.621 260 R HA 0.587 4.927 4.340 -0.000 0.000 0.292 260 R C 0.085 176.312 176.300 -0.122 0.000 0.969 260 R CA -1.008 55.022 56.100 -0.117 0.000 0.887 260 R CB 1.597 31.838 30.300 -0.098 0.000 1.180 260 R HN 0.214 nan 8.270 nan 0.000 0.450 261 I N 4.732 125.257 120.570 -0.075 0.000 2.533 261 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 261 I C 1.574 177.646 176.117 -0.076 0.000 1.109 261 I CA 0.459 61.711 61.300 -0.080 0.000 1.412 261 I CB 0.583 38.577 38.000 -0.010 0.000 1.396 261 I HN 0.706 nan 8.210 nan 0.000 0.543 262 I N 2.157 122.657 120.570 -0.116 0.000 4.403 262 I HA 0.416 4.586 4.170 -0.000 0.000 0.331 262 I C 0.290 176.353 176.117 -0.090 0.000 1.327 262 I CA -0.142 61.099 61.300 -0.098 0.000 1.175 262 I CB 0.365 38.291 38.000 -0.124 0.000 1.165 262 I HN 0.429 nan 8.210 nan 0.000 0.413 263 K N 1.821 122.150 120.400 -0.117 0.000 2.557 263 K HA 0.425 4.745 4.320 -0.000 0.000 0.261 263 K C -1.412 175.088 176.600 -0.167 0.000 0.932 263 K CA -0.429 55.790 56.287 -0.114 0.000 0.829 263 K CB 2.578 35.014 32.500 -0.106 0.000 1.358 263 K HN 0.086 nan 8.250 nan 0.000 0.430 264 E N 3.506 123.580 120.200 -0.212 0.000 2.156 264 E HA 0.343 4.693 4.350 -0.000 0.000 0.279 264 E C -0.729 175.467 176.600 -0.674 0.000 0.965 264 E CA -0.486 55.652 56.400 -0.436 0.000 0.789 264 E CB 1.518 30.962 29.700 -0.426 0.000 1.098 264 E HN 0.341 nan 8.360 nan 0.000 0.397 265 I N 3.863 124.097 120.570 -0.559 0.000 2.362 265 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 265 I C -0.846 175.015 176.117 -0.428 0.000 0.994 265 I CA -0.748 60.318 61.300 -0.389 0.000 1.158 265 I CB 0.591 38.539 38.000 -0.086 0.000 1.315 265 I HN 0.374 nan 8.210 nan 0.000 0.451 266 F N 6.822 126.803 119.950 0.052 0.000 2.361 266 F HA 0.472 4.999 4.527 -0.000 0.000 0.364 266 F C -2.017 173.822 175.800 0.065 0.000 1.120 266 F CA -2.540 55.485 58.000 0.042 0.000 1.102 266 F CB 0.137 39.143 39.000 0.011 0.000 1.183 266 F HN 0.225 nan 8.300 nan 0.000 0.476 267 P HA 0.297 nan 4.420 nan 0.000 0.274 267 P C -0.127 177.259 177.300 0.144 0.000 1.246 267 P CA -0.363 62.847 63.100 0.182 0.000 0.795 267 P CB 0.845 32.678 31.700 0.221 0.000 1.006 268 T N -2.881 111.734 114.554 0.103 0.000 2.907 268 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 268 T C 0.422 175.131 174.700 0.015 0.000 1.066 268 T CA 0.022 62.158 62.100 0.059 0.000 1.012 268 T CB 1.461 70.358 68.868 0.050 0.000 1.184 268 T HN 0.750 nan 8.240 nan 0.000 0.522 269 G N 1.189 109.974 108.800 -0.026 0.000 2.603 269 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.245 269 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.245 269 G C -0.281 174.573 174.900 -0.076 0.000 1.195 269 G CA -0.164 44.882 45.100 -0.090 0.000 0.953 269 G HN 0.898 nan 8.290 nan 0.000 0.566 270 R N 1.626 122.064 120.500 -0.102 0.000 2.419 270 R HA 0.395 4.734 4.340 -0.000 0.000 0.305 270 R C 1.226 177.523 176.300 -0.004 0.000 1.242 270 R CA 0.696 56.755 56.100 -0.068 0.000 1.105 270 R CB 0.015 30.258 30.300 -0.095 0.000 1.116 270 R HN 1.227 nan 8.270 nan 0.000 0.523 271 V N 1.577 121.499 119.914 0.013 0.000 3.319 271 V HA 0.183 4.303 4.120 -0.000 0.000 0.317 271 V C 1.852 177.986 176.094 0.067 0.000 1.411 271 V CA -0.224 62.110 62.300 0.056 0.000 1.112 271 V CB 0.177 32.037 31.823 0.063 0.000 1.031 271 V HN 0.474 nan 8.190 nan 0.000 0.448 272 K N 1.221 121.650 120.400 0.048 0.000 2.020 272 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 272 K C 0.662 177.392 176.600 0.217 0.000 1.050 272 K CA 2.162 58.482 56.287 0.055 0.000 0.929 272 K CB -0.099 32.351 32.500 -0.083 0.000 0.714 272 K HN 0.799 nan 8.250 nan 0.000 0.443 273 H N -1.426 117.726 119.070 0.137 0.000 3.099 273 H HA 0.236 4.792 4.556 -0.000 0.000 0.342 273 H C -1.899 173.495 175.328 0.109 0.000 1.054 273 H CA -0.692 55.452 56.048 0.160 0.000 1.328 273 H CB 1.869 31.783 29.762 0.252 0.000 1.876 273 H HN 0.026 nan 8.280 nan 0.000 0.495 274 T N 4.636 119.285 114.554 0.158 0.000 3.172 274 T HA 0.298 4.648 4.350 -0.000 0.000 0.320 274 T C -1.343 173.391 174.700 0.057 0.000 1.085 274 T CA -0.952 61.242 62.100 0.156 0.000 1.052 274 T CB 1.644 70.573 68.868 0.101 0.000 1.107 274 T HN 0.727 nan 8.240 nan 0.000 0.458 275 E N 1.180 121.439 120.200 0.098 0.000 2.433 275 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 275 E C -1.083 175.532 176.600 0.025 0.000 0.976 275 E CA -1.141 55.285 56.400 0.044 0.000 0.793 275 E CB 1.305 31.054 29.700 0.082 0.000 1.311 275 E HN 0.549 nan 8.360 nan 0.000 0.460 276 E N -0.225 119.972 120.200 -0.005 0.000 2.297 276 E HA -0.203 4.147 4.350 -0.000 0.000 0.228 276 E C -0.705 175.881 176.600 -0.023 0.000 1.213 276 E CA 0.539 56.921 56.400 -0.030 0.000 0.712 276 E CB -2.081 27.579 29.700 -0.067 0.000 1.202 276 E HN 0.489 nan 8.360 nan 0.000 0.376 277 c N 1.155 119.742 118.600 -0.022 0.000 2.590 277 c HA 0.055 4.625 4.570 -0.000 0.000 0.411 277 c C 1.330 175.453 174.090 0.055 0.000 1.420 277 c CA 0.042 56.384 56.329 0.022 0.000 1.643 277 c CB -0.398 42.127 42.510 0.025 0.000 2.528 277 c HN 0.272 nan 8.230 nan 0.000 0.606 278 T N 4.026 118.654 114.554 0.123 0.000 2.811 278 T HA 0.269 4.619 4.350 -0.000 0.000 0.309 278 T C 0.063 174.909 174.700 0.244 0.000 1.005 278 T CA -0.201 62.013 62.100 0.190 0.000 0.955 278 T CB -0.098 68.930 68.868 0.266 0.000 0.970 278 T HN 0.789 nan 8.240 nan 0.000 0.496 279 c N 3.016 121.699 118.600 0.138 0.000 2.366 279 c HA 0.964 5.534 4.570 -0.000 0.000 0.345 279 c C 1.141 175.226 174.090 -0.008 0.000 1.209 279 c CA -0.559 55.828 56.329 0.096 0.000 2.050 279 c CB 0.714 43.264 42.510 0.067 0.000 2.359 279 c HN 1.047 nan 8.230 nan 0.000 0.527 280 G N 0.384 109.168 108.800 -0.028 0.000 2.695 280 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 280 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 280 G C -1.463 173.380 174.900 -0.095 0.000 1.410 280 G CA -0.479 44.604 45.100 -0.028 0.000 0.844 280 G HN 0.452 nan 8.290 nan 0.000 0.478 281 F N 1.505 121.468 119.950 0.022 0.000 2.466 281 F HA 0.429 4.956 4.527 -0.000 0.000 0.363 281 F C 1.541 177.056 175.800 -0.476 0.000 1.109 281 F CA 0.146 58.054 58.000 -0.154 0.000 1.161 281 F CB 1.639 40.595 39.000 -0.075 0.000 1.117 281 F HN 0.544 nan 8.300 nan 0.000 0.539 282 A N 2.512 124.997 122.820 -0.558 0.000 2.067 282 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 282 A C 0.948 178.420 177.584 -0.187 0.000 1.156 282 A CA 1.266 52.905 52.037 -0.663 0.000 0.683 282 A CB -0.255 18.482 19.000 -0.438 0.000 0.808 282 A HN 0.714 nan 8.150 nan 0.000 0.455 283 S N -3.305 112.365 115.700 -0.050 0.000 2.671 283 S HA 0.204 4.673 4.470 -0.000 0.000 0.270 283 S C 0.018 174.624 174.600 0.010 0.000 1.166 283 S CA -0.193 57.998 58.200 -0.014 0.000 0.868 283 S CB -0.094 63.089 63.200 -0.028 0.000 1.190 283 S HN 0.018 nan 8.310 nan 0.000 0.494 284 N N 0.914 119.590 118.700 -0.040 0.000 2.443 284 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 284 N C 1.576 177.080 175.510 -0.009 0.000 1.037 284 N CA 1.578 54.593 53.050 -0.058 0.000 0.896 284 N CB -0.471 37.990 38.487 -0.044 0.000 0.959 284 N HN 0.799 nan 8.380 nan 0.000 0.442 285 K N -0.319 120.079 120.400 -0.004 0.000 2.352 285 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 285 K C 0.598 177.178 176.600 -0.033 0.000 1.038 285 K CA 0.523 56.801 56.287 -0.015 0.000 1.023 285 K CB 0.196 32.682 32.500 -0.023 0.000 0.840 285 K HN 0.106 nan 8.250 nan 0.000 0.519 286 T N 0.620 115.167 114.554 -0.012 0.000 3.011 286 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 286 T C -0.812 173.833 174.700 -0.092 0.000 0.997 286 T CA -0.395 61.659 62.100 -0.077 0.000 1.007 286 T CB 1.226 70.045 68.868 -0.082 0.000 1.017 286 T HN 0.267 nan 8.240 nan 0.000 0.443 287 I N 2.815 123.248 120.570 -0.228 0.000 2.396 287 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 287 I C 0.384 176.377 176.117 -0.207 0.000 0.999 287 I CA -0.497 60.607 61.300 -0.327 0.000 1.310 287 I CB 1.223 38.904 38.000 -0.531 0.000 1.404 287 I HN 0.544 nan 8.210 nan 0.000 0.496 288 E N 4.817 124.986 120.200 -0.052 0.000 2.238 288 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 288 E C -1.582 175.060 176.600 0.069 0.000 0.887 288 E CA -0.712 55.683 56.400 -0.008 0.000 0.769 288 E CB 2.328 32.204 29.700 0.294 0.000 1.187 288 E HN 0.505 nan 8.360 nan 0.000 0.416 289 c N 1.552 119.997 118.600 -0.258 0.000 2.626 289 c HA 0.798 5.368 4.570 -0.000 0.000 0.310 289 c C -0.271 173.589 174.090 -0.383 0.000 1.191 289 c CA -0.805 55.479 56.329 -0.075 0.000 1.517 289 c CB 1.048 43.605 42.510 0.079 0.000 2.102 289 c HN 0.795 nan 8.230 nan 0.000 0.479 290 A N 1.518 124.251 122.820 -0.146 0.000 2.273 290 A HA 0.768 5.088 4.320 -0.000 0.000 0.315 290 A C -0.236 177.366 177.584 0.030 0.000 1.256 290 A CA -0.192 51.775 52.037 -0.117 0.000 0.851 290 A CB 0.087 18.995 19.000 -0.154 0.000 1.172 290 A HN 0.998 nan 8.150 nan 0.000 0.508 291 c N 0.775 119.400 118.600 0.042 0.000 2.803 291 c HA 0.788 5.358 4.570 -0.000 0.000 0.389 291 c C 0.455 174.575 174.090 0.051 0.000 1.433 291 c CA -0.834 55.525 56.329 0.051 0.000 1.714 291 c CB 1.334 43.881 42.510 0.063 0.000 2.106 291 c HN 0.933 nan 8.230 nan 0.000 0.480 292 R N 1.103 121.635 120.500 0.053 0.000 2.393 292 R HA 0.422 4.762 4.340 -0.000 0.000 0.310 292 R C -1.621 174.739 176.300 0.101 0.000 0.968 292 R CA -0.069 56.059 56.100 0.047 0.000 0.867 292 R CB 0.883 31.196 30.300 0.020 0.000 1.124 292 R HN 0.832 nan 8.270 nan 0.000 0.450 293 D N 2.877 123.290 120.400 0.022 0.000 2.381 293 D HA 0.102 4.742 4.640 -0.000 0.000 0.235 293 D C -0.301 175.825 176.300 -0.290 0.000 1.068 293 D CA -0.347 53.594 54.000 -0.097 0.000 0.832 293 D CB 1.513 42.297 40.800 -0.027 0.000 1.101 293 D HN 0.579 nan 8.370 nan 0.000 0.515 294 N N 1.545 119.894 118.700 -0.585 0.000 2.280 294 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 294 N C 0.404 175.643 175.510 -0.451 0.000 1.109 294 N CA 0.243 53.070 53.050 -0.372 0.000 0.855 294 N CB 0.563 38.946 38.487 -0.174 0.000 0.974 294 N HN 0.159 nan 8.380 nan 0.000 0.482 295 S N -1.467 113.832 115.700 -0.669 0.000 2.891 295 S HA 0.175 4.645 4.470 -0.000 0.000 0.247 295 S C 0.666 174.911 174.600 -0.592 0.000 1.063 295 S CA 0.001 57.761 58.200 -0.734 0.000 0.857 295 S CB -0.024 62.433 63.200 -1.238 0.000 0.800 295 S HN 0.264 nan 8.310 nan 0.000 0.540 296 Y N 1.426 121.623 120.300 -0.171 0.000 2.522 296 Y HA 0.457 5.007 4.550 -0.000 0.000 0.277 296 Y C 1.163 176.995 175.900 -0.113 0.000 1.104 296 Y CA 0.246 58.281 58.100 -0.109 0.000 1.260 296 Y CB 0.295 38.712 38.460 -0.073 0.000 1.151 296 Y HN 0.195 nan 8.280 nan 0.000 0.539 297 T N -1.240 113.316 114.554 0.003 0.000 2.868 297 T HA 0.657 5.007 4.350 -0.000 0.000 0.306 297 T C 0.025 174.664 174.700 -0.102 0.000 1.224 297 T CA -0.134 61.928 62.100 -0.063 0.000 1.012 297 T CB 1.535 70.370 68.868 -0.055 0.000 1.221 297 T HN 0.011 nan 8.240 nan 0.000 0.499 298 A N 2.288 125.012 122.820 -0.159 0.000 2.308 298 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 298 A C 0.653 178.160 177.584 -0.128 0.000 1.216 298 A CA 0.045 51.997 52.037 -0.141 0.000 0.864 298 A CB -0.191 18.722 19.000 -0.145 0.000 0.902 298 A HN 0.683 nan 8.150 nan 0.000 0.499 299 K N 1.324 121.626 120.400 -0.163 0.000 2.350 299 K HA 0.248 4.568 4.320 -0.000 0.000 0.279 299 K C -0.251 176.346 176.600 -0.005 0.000 1.027 299 K CA -0.193 56.059 56.287 -0.058 0.000 0.969 299 K CB 0.692 33.155 32.500 -0.063 0.000 0.954 299 K HN 0.314 nan 8.250 nan 0.000 0.474 300 R N 3.402 123.916 120.500 0.024 0.000 2.442 300 R HA 0.100 4.440 4.340 -0.000 0.000 0.291 300 R C -2.309 174.060 176.300 0.114 0.000 1.069 300 R CA -1.820 54.313 56.100 0.056 0.000 1.022 300 R CB 0.033 30.365 30.300 0.052 0.000 0.976 300 R HN 0.339 nan 8.270 nan 0.000 0.443 301 P HA -0.067 nan 4.420 nan 0.000 0.267 301 P C -0.982 176.463 177.300 0.242 0.000 1.205 301 P CA 0.366 63.565 63.100 0.165 0.000 0.765 301 P CB 0.275 32.057 31.700 0.137 0.000 0.828 302 F N 4.750 124.827 119.950 0.212 0.000 2.375 302 F HA 0.343 4.870 4.527 -0.000 0.000 0.361 302 F C -0.607 175.457 175.800 0.438 0.000 1.117 302 F CA -0.687 57.476 58.000 0.271 0.000 1.037 302 F CB 0.895 40.065 39.000 0.283 0.000 1.192 302 F HN -0.022 nan 8.300 nan 0.000 0.452 303 V N 6.068 125.923 119.914 -0.098 0.000 2.439 303 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 303 V C -0.442 175.601 176.094 -0.084 0.000 1.039 303 V CA -0.842 61.510 62.300 0.086 0.000 0.913 303 V CB 1.477 33.380 31.823 0.134 0.000 0.983 303 V HN 0.578 nan 8.190 nan 0.000 0.460 304 K N 4.938 125.411 120.400 0.121 0.000 2.450 304 K HA 0.582 4.902 4.320 -0.000 0.000 0.257 304 K C -1.213 175.344 176.600 -0.071 0.000 0.953 304 K CA -0.490 55.773 56.287 -0.039 0.000 0.844 304 K CB 2.189 34.611 32.500 -0.129 0.000 1.103 304 K HN 0.527 nan 8.250 nan 0.000 0.429 305 L N 3.459 124.548 121.223 -0.222 0.000 2.298 305 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 305 L C -0.545 176.161 176.870 -0.273 0.000 1.013 305 L CA -0.708 53.932 54.840 -0.334 0.000 0.824 305 L CB 1.013 42.691 42.059 -0.634 0.000 1.221 305 L HN 0.602 nan 8.230 nan 0.000 0.418 306 N N 3.847 122.434 118.700 -0.189 0.000 2.405 306 N HA 0.026 4.766 4.740 -0.000 0.000 0.260 306 N C 0.676 176.065 175.510 -0.201 0.000 1.152 306 N CA -0.119 52.842 53.050 -0.149 0.000 0.948 306 N CB 1.707 40.151 38.487 -0.072 0.000 1.111 306 N HN 0.571 nan 8.380 nan 0.000 0.485 307 V N 1.043 120.816 119.914 -0.235 0.000 3.623 307 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 307 V C 1.237 177.304 176.094 -0.044 0.000 1.248 307 V CA 0.824 62.960 62.300 -0.273 0.000 1.156 307 V CB -0.434 31.172 31.823 -0.361 0.000 0.870 307 V HN 0.531 nan 8.190 nan 0.000 0.453 308 E N 1.500 121.680 120.200 -0.033 0.000 2.251 308 E HA -0.010 4.339 4.350 -0.000 0.000 0.194 308 E C 2.091 178.696 176.600 0.008 0.000 0.964 308 E CA 1.212 57.614 56.400 0.003 0.000 0.868 308 E CB 0.238 29.937 29.700 -0.001 0.000 0.828 308 E HN 0.826 nan 8.360 nan 0.000 0.481 309 T N -2.102 112.449 114.554 -0.005 0.000 3.054 309 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 309 T C 0.011 174.715 174.700 0.007 0.000 1.035 309 T CA -0.171 61.932 62.100 0.004 0.000 0.941 309 T CB 0.182 69.053 68.868 0.004 0.000 1.026 309 T HN -0.143 nan 8.240 nan 0.000 0.533 310 D N 2.474 122.874 120.400 -0.000 0.000 2.737 310 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 310 D C -0.138 176.151 176.300 -0.017 0.000 1.157 310 D CA 1.512 55.519 54.000 0.012 0.000 0.694 310 D CB -1.719 39.119 40.800 0.063 0.000 1.021 310 D HN 0.815 nan 8.370 nan 0.000 0.420 311 T N -2.828 111.699 114.554 -0.044 0.000 2.876 311 T HA 0.802 5.152 4.350 -0.000 0.000 0.289 311 T C -0.318 174.351 174.700 -0.052 0.000 1.014 311 T CA -0.498 61.590 62.100 -0.020 0.000 0.986 311 T CB 2.745 71.618 68.868 0.010 0.000 1.021 311 T HN 0.348 nan 8.240 nan 0.000 0.458 312 A N 2.004 124.816 122.820 -0.013 0.000 2.414 312 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 312 A C -0.607 177.032 177.584 0.092 0.000 1.054 312 A CA -0.797 51.229 52.037 -0.018 0.000 0.724 312 A CB 1.631 20.582 19.000 -0.080 0.000 1.267 312 A HN 0.954 nan 8.150 nan 0.000 0.418 313 E N 1.355 121.658 120.200 0.172 0.000 2.317 313 E HA 0.727 5.077 4.350 -0.000 0.000 0.270 313 E C -1.652 175.144 176.600 0.327 0.000 0.885 313 E CA -0.556 55.981 56.400 0.230 0.000 0.760 313 E CB 1.702 31.601 29.700 0.332 0.000 1.227 313 E HN 0.612 nan 8.360 nan 0.000 0.434 314 I N 3.550 124.195 120.570 0.125 0.000 2.534 314 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 314 I C -0.496 175.512 176.117 -0.181 0.000 1.077 314 I CA -0.843 60.540 61.300 0.138 0.000 1.051 314 I CB 1.594 39.675 38.000 0.135 0.000 1.234 314 I HN 0.327 nan 8.210 nan 0.000 0.425 315 R N 5.426 125.773 120.500 -0.255 0.000 2.774 315 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 315 R C -1.048 175.230 176.300 -0.037 0.000 1.000 315 R CA -1.130 54.703 56.100 -0.445 0.000 0.906 315 R CB 2.170 31.775 30.300 -1.158 0.000 1.227 315 R HN 0.483 nan 8.270 nan 0.000 0.468 316 L N 1.850 123.053 121.223 -0.033 0.000 2.483 316 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 316 L C 0.822 177.780 176.870 0.146 0.000 1.213 316 L CA 0.270 55.150 54.840 0.066 0.000 0.843 316 L CB 0.158 42.219 42.059 0.003 0.000 1.107 316 L HN 0.358 nan 8.230 nan 0.000 0.487 317 M N 2.158 121.849 119.600 0.152 0.000 2.227 317 M HA -0.018 4.462 4.480 -0.000 0.000 0.349 317 M C 0.934 177.256 176.300 0.037 0.000 1.443 317 M CA -0.015 55.328 55.300 0.072 0.000 1.110 317 M CB 0.791 33.380 32.600 -0.019 0.000 1.773 317 M HN 0.779 nan 8.290 nan 0.000 0.463 318 c N 2.746 121.359 118.600 0.022 0.000 2.481 318 c HA -0.002 4.568 4.570 -0.000 0.000 0.275 318 c C 1.618 175.718 174.090 0.017 0.000 1.419 318 c CA 0.385 56.731 56.329 0.028 0.000 1.773 318 c CB -0.551 41.974 42.510 0.025 0.000 1.862 318 c HN 0.889 nan 8.230 nan 0.000 0.530 319 T N 1.112 115.635 114.554 -0.052 0.000 2.939 319 T HA -0.042 4.308 4.350 -0.000 0.000 0.319 319 T C 1.160 175.776 174.700 -0.141 0.000 1.082 319 T CA 0.889 62.917 62.100 -0.120 0.000 1.133 319 T CB 0.485 69.219 68.868 -0.223 0.000 1.019 319 T HN 0.788 nan 8.240 nan 0.000 0.548 320 E N 1.694 121.736 120.200 -0.262 0.000 2.427 320 E HA 0.012 4.361 4.350 -0.000 0.000 0.196 320 E C 0.501 176.525 176.600 -0.959 0.000 1.028 320 E CA 0.384 56.462 56.400 -0.537 0.000 0.864 320 E CB -0.043 29.475 29.700 -0.304 0.000 0.813 320 E HN 0.481 nan 8.360 nan 0.000 0.514 321 T N 2.460 116.648 114.554 -0.609 0.000 3.945 321 T HA 0.092 4.442 4.350 -0.000 0.000 0.306 321 T C -0.921 173.482 174.700 -0.496 0.000 1.475 321 T CA -0.474 61.286 62.100 -0.566 0.000 1.177 321 T CB -0.723 67.871 68.868 -0.456 0.000 1.272 321 T HN 0.090 nan 8.240 nan 0.000 0.930 322 Y N 1.291 121.464 120.300 -0.212 0.000 2.717 322 Y HA 0.070 4.620 4.550 -0.000 0.000 0.330 322 Y C 1.230 177.001 175.900 -0.215 0.000 1.217 322 Y CA -1.055 56.934 58.100 -0.185 0.000 1.506 322 Y CB 0.020 38.406 38.460 -0.124 0.000 1.268 322 Y HN 0.434 nan 8.280 nan 0.000 0.561 323 L N 1.188 122.385 121.223 -0.044 0.000 2.616 323 L HA 0.154 4.494 4.340 -0.000 0.000 0.229 323 L C 0.512 177.360 176.870 -0.035 0.000 1.110 323 L CA 0.057 54.831 54.840 -0.110 0.000 0.884 323 L CB 0.137 42.107 42.059 -0.148 0.000 1.115 323 L HN 0.558 nan 8.230 nan 0.000 0.481 324 D N -0.100 120.294 120.400 -0.010 0.000 2.383 324 D HA 0.290 4.930 4.640 -0.000 0.000 0.248 324 D C -0.430 175.861 176.300 -0.014 0.000 1.170 324 D CA 0.321 54.314 54.000 -0.012 0.000 0.977 324 D CB 1.394 42.179 40.800 -0.024 0.000 1.120 324 D HN -0.211 nan 8.370 nan 0.000 0.481 325 T N 2.144 116.684 114.554 -0.023 0.000 2.991 325 T HA 0.439 4.788 4.350 -0.000 0.000 0.303 325 T C -2.541 172.128 174.700 -0.051 0.000 1.015 325 T CA -1.067 61.012 62.100 -0.034 0.000 1.007 325 T CB 2.025 70.871 68.868 -0.037 0.000 1.034 325 T HN 0.190 nan 8.240 nan 0.000 0.446 326 P HA 0.495 nan 4.420 nan 0.000 0.273 326 P C -0.585 176.693 177.300 -0.036 0.000 1.250 326 P CA -0.645 62.428 63.100 -0.045 0.000 0.793 326 P CB 0.617 32.288 31.700 -0.050 0.000 1.011 327 R N -0.905 119.585 120.500 -0.018 0.000 2.710 327 R HA 0.664 5.004 4.340 -0.000 0.000 0.270 327 R C -2.971 173.342 176.300 0.021 0.000 1.021 327 R CA -1.972 54.130 56.100 0.002 0.000 0.889 327 R CB 0.494 30.830 30.300 0.060 0.000 1.243 327 R HN 0.173 nan 8.270 nan 0.000 0.464 328 P HA 0.189 nan 4.420 nan 0.000 0.312 328 P C -0.905 176.467 177.300 0.119 0.000 1.308 328 P CA -0.347 62.787 63.100 0.057 0.000 0.743 328 P CB 0.219 31.936 31.700 0.029 0.000 1.364 329 D N -0.050 120.407 120.400 0.095 0.000 2.372 329 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 329 D C -0.086 176.269 176.300 0.093 0.000 1.121 329 D CA 0.323 54.365 54.000 0.069 0.000 0.898 329 D CB -0.224 40.597 40.800 0.035 0.000 1.202 329 D HN 0.204 nan 8.370 nan 0.000 0.428 330 D N 0.197 120.555 120.400 -0.069 0.000 2.472 330 D HA 0.264 4.904 4.640 -0.000 0.000 0.237 330 D C 1.604 177.781 176.300 -0.205 0.000 1.141 330 D CA 0.700 54.497 54.000 -0.337 0.000 0.875 330 D CB 0.698 41.309 40.800 -0.315 0.000 1.192 330 D HN 0.603 nan 8.370 nan 0.000 0.450 331 G N 1.467 110.088 108.800 -0.299 0.000 2.189 331 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 331 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 331 G C 1.069 176.032 174.900 0.104 0.000 0.975 331 G CA 1.040 46.115 45.100 -0.043 0.000 0.644 331 G HN 0.616 nan 8.290 nan 0.000 0.537 332 S N -0.719 115.095 115.700 0.189 0.000 2.558 332 S HA 0.395 4.865 4.470 -0.000 0.000 0.217 332 S C 1.039 175.700 174.600 0.102 0.000 0.975 332 S CA 0.143 58.416 58.200 0.122 0.000 0.912 332 S CB 0.093 63.353 63.200 0.099 0.000 0.776 332 S HN 0.511 nan 8.310 nan 0.000 0.526 333 I N 4.367 125.026 120.570 0.147 0.000 2.329 333 I HA 0.121 4.291 4.170 -0.000 0.000 0.295 333 I C 0.782 176.919 176.117 0.033 0.000 1.109 333 I CA -0.334 60.969 61.300 0.004 0.000 1.297 333 I CB 0.347 38.233 38.000 -0.191 0.000 1.433 333 I HN 0.269 nan 8.210 nan 0.000 0.509 334 T N 2.799 117.359 114.554 0.009 0.000 2.868 334 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 334 T C 0.512 175.210 174.700 -0.004 0.000 1.028 334 T CA 0.111 62.216 62.100 0.008 0.000 1.059 334 T CB 1.698 70.567 68.868 0.001 0.000 0.991 334 T HN 1.022 nan 8.240 nan 0.000 0.531 335 G N 2.090 110.889 108.800 -0.002 0.000 2.549 335 G HA2 0.148 4.108 3.960 -0.000 0.000 0.404 335 G HA3 0.148 4.108 3.960 -0.000 0.000 0.404 335 G C -2.672 172.225 174.900 -0.005 0.000 1.292 335 G CA -0.502 44.593 45.100 -0.008 0.000 0.935 335 G HN 0.898 nan 8.290 nan 0.000 0.512 336 P HA 0.388 nan 4.420 nan 0.000 0.297 336 P C 1.340 178.635 177.300 -0.009 0.000 1.303 336 P CA 0.209 63.303 63.100 -0.009 0.000 0.753 336 P CB 0.114 31.805 31.700 -0.015 0.000 1.281 337 c N -0.470 118.125 118.600 -0.008 0.000 2.419 337 c HA -0.071 4.499 4.570 -0.000 0.000 0.281 337 c C 2.202 176.278 174.090 -0.025 0.000 1.336 337 c CA 0.915 57.241 56.329 -0.004 0.000 1.770 337 c CB -1.419 41.094 42.510 0.006 0.000 1.929 337 c HN 0.624 nan 8.230 nan 0.000 0.509 338 E N 0.813 120.988 120.200 -0.042 0.000 2.481 338 E HA 0.038 4.387 4.350 -0.000 0.000 0.195 338 E C 0.518 177.082 176.600 -0.060 0.000 1.047 338 E CA 0.202 56.565 56.400 -0.061 0.000 0.867 338 E CB -0.343 29.311 29.700 -0.075 0.000 0.858 338 E HN 0.404 nan 8.360 nan 0.000 0.513 339 S N 2.502 118.171 115.700 -0.053 0.000 2.537 339 S HA 0.036 4.506 4.470 -0.000 0.000 0.286 339 S C 0.970 175.521 174.600 -0.081 0.000 1.299 339 S CA -0.444 57.720 58.200 -0.060 0.000 1.067 339 S CB 0.616 63.786 63.200 -0.050 0.000 0.864 339 S HN 0.187 nan 8.310 nan 0.000 0.494 340 N N 3.078 121.732 118.700 -0.076 0.000 2.004 340 N HA -0.086 4.654 4.740 -0.000 0.000 0.196 340 N C 1.754 177.182 175.510 -0.136 0.000 1.064 340 N CA 1.829 54.832 53.050 -0.078 0.000 0.855 340 N CB -0.617 37.851 38.487 -0.032 0.000 1.056 340 N HN 0.695 nan 8.380 nan 0.000 0.423 341 G N -0.684 108.034 108.800 -0.135 0.000 2.732 341 G HA2 0.078 4.038 3.960 -0.000 0.000 0.206 341 G HA3 0.078 4.038 3.960 -0.000 0.000 0.206 341 G C -0.137 174.719 174.900 -0.073 0.000 1.253 341 G CA -0.052 45.001 45.100 -0.079 0.000 0.796 341 G HN 0.143 nan 8.290 nan 0.000 0.616 342 D N 0.052 120.396 120.400 -0.094 0.000 2.217 342 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 342 D C 0.051 176.298 176.300 -0.088 0.000 1.008 342 D CA -0.327 53.629 54.000 -0.074 0.000 0.914 342 D CB 1.699 42.467 40.800 -0.053 0.000 1.182 342 D HN 0.184 nan 8.370 nan 0.000 0.451 343 K N -0.053 120.307 120.400 -0.068 0.000 3.209 343 K HA -0.175 4.145 4.320 -0.000 0.000 0.289 343 K C 1.139 177.688 176.600 -0.085 0.000 1.191 343 K CA 0.623 56.869 56.287 -0.068 0.000 0.851 343 K CB -1.226 31.241 32.500 -0.057 0.000 1.242 343 K HN 0.610 nan 8.250 nan 0.000 0.480 344 G N 0.720 109.465 108.800 -0.091 0.000 2.572 344 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 344 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 344 G C 0.447 175.266 174.900 -0.136 0.000 1.133 344 G CA 0.559 45.596 45.100 -0.105 0.000 0.791 344 G HN 0.461 nan 8.290 nan 0.000 0.538 345 S N -0.287 115.331 115.700 -0.137 0.000 2.603 345 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 345 S C 0.662 175.187 174.600 -0.125 0.000 1.317 345 S CA 0.259 58.361 58.200 -0.164 0.000 1.012 345 S CB 1.235 64.346 63.200 -0.149 0.000 0.926 345 S HN 1.717 nan 8.310 nan 0.000 0.539 346 G N 0.360 109.086 108.800 -0.123 0.000 2.860 346 G HA2 0.424 4.384 3.960 -0.000 0.000 0.553 346 G HA3 0.424 4.384 3.960 -0.000 0.000 0.553 346 G C -0.020 174.831 174.900 -0.083 0.000 1.439 346 G CA -0.276 44.772 45.100 -0.086 0.000 0.879 346 G HN 2.224 nan 8.290 nan 0.000 0.545 347 G N -1.530 107.241 108.800 -0.048 0.000 2.342 347 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 347 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 347 G C -1.460 173.444 174.900 0.006 0.000 1.313 347 G CA 0.148 45.229 45.100 -0.032 0.000 0.830 347 G HN 1.849 nan 8.290 nan 0.000 0.506 348 I N -0.332 120.241 120.570 0.006 0.000 2.785 348 I HA 0.406 4.575 4.170 -0.000 0.000 0.293 348 I C -0.593 175.457 176.117 -0.111 0.000 1.446 348 I CA -0.862 60.454 61.300 0.025 0.000 1.028 348 I CB 2.203 40.236 38.000 0.056 0.000 1.349 348 I HN 0.610 nan 8.210 nan 0.000 0.438 349 K N 3.756 123.896 120.400 -0.433 0.000 2.326 349 K HA 0.527 4.846 4.320 -0.000 0.000 0.275 349 K C -0.342 176.184 176.600 -0.124 0.000 1.018 349 K CA 0.015 56.026 56.287 -0.461 0.000 0.962 349 K CB 1.039 32.914 32.500 -1.041 0.000 0.953 349 K HN 0.765 nan 8.250 nan 0.000 0.475 350 G N 1.523 110.327 108.800 0.005 0.000 2.617 350 G HA2 0.473 4.433 3.960 -0.000 0.000 0.306 350 G HA3 0.473 4.433 3.960 -0.000 0.000 0.306 350 G C -0.447 174.571 174.900 0.196 0.000 1.360 350 G CA -0.833 44.333 45.100 0.111 0.000 0.983 350 G HN 0.743 nan 8.290 nan 0.000 0.496 351 G N -0.359 108.566 108.800 0.209 0.000 2.491 351 G HA2 0.475 4.435 3.960 -0.000 0.000 0.238 351 G HA3 0.475 4.435 3.960 -0.000 0.000 0.238 351 G C -0.964 174.134 174.900 0.329 0.000 1.277 351 G CA 0.114 45.348 45.100 0.224 0.000 0.851 351 G HN 1.074 nan 8.290 nan 0.000 0.573 352 F N 1.784 121.766 119.950 0.053 0.000 2.688 352 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 352 F C -1.446 174.281 175.800 -0.122 0.000 1.131 352 F CA -1.141 56.811 58.000 -0.080 0.000 1.113 352 F CB 0.915 39.900 39.000 -0.026 0.000 1.359 352 F HN 0.639 nan 8.300 nan 0.000 0.551 353 V N 5.533 125.078 119.914 -0.614 0.000 3.087 353 V HA 0.573 4.692 4.120 -0.000 0.000 0.306 353 V C -1.556 174.175 176.094 -0.605 0.000 1.187 353 V CA -0.552 61.388 62.300 -0.600 0.000 0.999 353 V CB 2.586 34.315 31.823 -0.156 0.000 1.049 353 V HN 0.867 nan 8.190 nan 0.000 0.431 354 H N 2.840 121.764 119.070 -0.244 0.000 2.472 354 H HA 0.558 5.114 4.556 -0.000 0.000 0.338 354 H C -0.446 174.931 175.328 0.082 0.000 1.133 354 H CA -0.254 55.749 56.048 -0.074 0.000 1.216 354 H CB 1.563 31.279 29.762 -0.077 0.000 1.497 354 H HN 0.608 nan 8.280 nan 0.000 0.500 355 Q N 3.110 123.092 119.800 0.303 0.000 2.425 355 Q HA 0.289 4.629 4.340 -0.000 0.000 0.254 355 Q C -0.836 175.299 176.000 0.225 0.000 1.032 355 Q CA -0.809 55.170 55.803 0.294 0.000 0.798 355 Q CB 0.432 29.455 28.738 0.476 0.000 1.210 355 Q HN 0.591 nan 8.270 nan 0.000 0.491 356 R N 3.598 124.198 120.500 0.166 0.000 2.202 356 R HA 0.393 4.733 4.340 -0.000 0.000 0.334 356 R C -0.461 175.906 176.300 0.111 0.000 1.036 356 R CA 0.141 56.313 56.100 0.119 0.000 0.878 356 R CB 0.901 31.247 30.300 0.075 0.000 1.067 356 R HN 0.498 nan 8.270 nan 0.000 0.457 357 M N 0.902 120.572 119.600 0.116 0.000 2.705 357 M HA 0.351 4.831 4.480 -0.000 0.000 0.311 357 M C 1.241 177.580 176.300 0.065 0.000 1.214 357 M CA -0.440 54.918 55.300 0.097 0.000 0.920 357 M CB 1.790 34.464 32.600 0.123 0.000 1.687 357 M HN 0.693 nan 8.290 nan 0.000 0.481 358 A N 0.278 123.126 122.820 0.047 0.000 1.881 358 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 358 A C 1.529 179.130 177.584 0.028 0.000 1.215 358 A CA 2.429 54.484 52.037 0.030 0.000 0.648 358 A CB -0.647 18.366 19.000 0.022 0.000 0.832 358 A HN 0.715 nan 8.150 nan 0.000 0.455 359 S N -1.149 114.571 115.700 0.033 0.000 2.751 359 S HA 0.386 4.856 4.470 -0.000 0.000 0.247 359 S C -0.247 174.380 174.600 0.045 0.000 1.103 359 S CA -0.374 57.844 58.200 0.030 0.000 1.090 359 S CB 0.064 63.275 63.200 0.019 0.000 0.928 359 S HN 0.551 nan 8.310 nan 0.000 0.502 360 K N 1.287 121.728 120.400 0.068 0.000 2.557 360 K HA 0.489 4.809 4.320 -0.000 0.000 0.261 360 K C -2.089 174.594 176.600 0.140 0.000 0.932 360 K CA -0.556 55.794 56.287 0.104 0.000 0.829 360 K CB 1.839 34.408 32.500 0.116 0.000 1.358 360 K HN 0.235 nan 8.250 nan 0.000 0.430 361 I N 2.448 123.106 120.570 0.147 0.000 2.418 361 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 361 I C -0.164 176.011 176.117 0.097 0.000 1.008 361 I CA -0.297 61.085 61.300 0.138 0.000 1.104 361 I CB 1.513 39.572 38.000 0.098 0.000 1.264 361 I HN 0.703 nan 8.210 nan 0.000 0.438 362 G N 6.492 115.300 108.800 0.013 0.000 2.395 362 G HA2 0.489 4.449 3.960 -0.000 0.000 0.283 362 G HA3 0.489 4.449 3.960 -0.000 0.000 0.283 362 G C -0.653 174.069 174.900 -0.297 0.000 1.178 362 G CA -0.613 44.168 45.100 -0.532 0.000 0.837 362 G HN 0.629 nan 8.290 nan 0.000 0.518 363 R N 1.218 121.454 120.500 -0.440 0.000 2.320 363 R HA 0.228 4.568 4.340 -0.000 0.000 0.319 363 R C -1.268 174.691 176.300 -0.569 0.000 0.969 363 R CA -0.517 55.410 56.100 -0.289 0.000 0.857 363 R CB 1.463 31.744 30.300 -0.032 0.000 1.160 363 R HN 0.568 nan 8.270 nan 0.000 0.491 364 W N 3.210 124.229 121.300 -0.469 0.000 2.365 364 W HA 0.363 5.023 4.660 -0.000 0.000 0.316 364 W C -0.238 176.031 176.519 -0.416 0.000 1.164 364 W CA -0.060 57.035 57.345 -0.416 0.000 1.204 364 W CB 0.675 29.825 29.460 -0.515 0.000 1.213 364 W HN 0.430 nan 8.180 nan 0.000 0.539 365 Y N 0.860 121.294 120.300 0.223 0.000 2.605 365 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 365 Y C 0.231 176.251 175.900 0.199 0.000 1.036 365 Y CA -1.361 56.867 58.100 0.213 0.000 1.065 365 Y CB 2.079 40.607 38.460 0.114 0.000 1.288 365 Y HN 0.313 nan 8.280 nan 0.000 0.481 366 S N 1.427 117.333 115.700 0.344 0.000 2.568 366 S HA 0.926 5.396 4.470 -0.000 0.000 0.293 366 S C -1.115 173.613 174.600 0.214 0.000 1.089 366 S CA -1.034 57.330 58.200 0.274 0.000 0.945 366 S CB 2.646 65.945 63.200 0.166 0.000 1.077 366 S HN 0.867 nan 8.310 nan 0.000 0.485 367 R N -0.306 120.324 120.500 0.217 0.000 2.668 367 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 367 R C -0.755 175.625 176.300 0.133 0.000 1.019 367 R CA -0.660 55.508 56.100 0.113 0.000 0.894 367 R CB 0.744 31.027 30.300 -0.029 0.000 1.228 367 R HN 0.782 nan 8.270 nan 0.000 0.460 368 T N 0.630 115.235 114.554 0.084 0.000 2.946 368 T HA -0.011 4.339 4.350 -0.000 0.000 0.312 368 T C 1.171 175.918 174.700 0.078 0.000 1.066 368 T CA -0.337 61.806 62.100 0.073 0.000 1.138 368 T CB 0.403 69.291 68.868 0.032 0.000 1.014 368 T HN 0.607 nan 8.240 nan 0.000 0.544 369 M N 1.945 121.589 119.600 0.074 0.000 2.175 369 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 369 M C 1.517 177.846 176.300 0.048 0.000 1.063 369 M CA 1.038 56.380 55.300 0.070 0.000 1.119 369 M CB -0.764 31.869 32.600 0.054 0.000 1.377 369 M HN 0.834 nan 8.290 nan 0.000 0.415 370 S N -0.238 115.481 115.700 0.032 0.000 2.565 370 S HA 0.142 4.612 4.470 -0.000 0.000 0.274 370 S C 1.071 175.675 174.600 0.006 0.000 1.309 370 S CA -0.405 57.804 58.200 0.015 0.000 1.043 370 S CB 0.765 63.968 63.200 0.005 0.000 0.939 370 S HN 0.314 nan 8.310 nan 0.000 0.504 371 K N 2.131 122.533 120.400 0.004 0.000 2.283 371 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 371 K C 0.966 177.557 176.600 -0.015 0.000 1.048 371 K CA 1.340 57.627 56.287 -0.001 0.000 0.948 371 K CB 0.039 32.542 32.500 0.006 0.000 0.742 371 K HN 0.623 nan 8.250 nan 0.000 0.458 372 T N -0.425 114.115 114.554 -0.024 0.000 2.958 372 T HA 0.144 4.494 4.350 -0.000 0.000 0.256 372 T C 0.079 174.742 174.700 -0.062 0.000 0.983 372 T CA -0.039 62.037 62.100 -0.039 0.000 0.924 372 T CB 0.745 69.594 68.868 -0.032 0.000 1.136 372 T HN -0.024 nan 8.240 nan 0.000 0.506 373 K N 1.263 121.626 120.400 -0.061 0.000 2.295 373 K HA 0.528 4.848 4.320 -0.000 0.000 0.239 373 K C -0.399 176.127 176.600 -0.124 0.000 0.991 373 K CA -0.911 55.319 56.287 -0.094 0.000 0.845 373 K CB 1.881 34.350 32.500 -0.053 0.000 1.197 373 K HN -0.123 nan 8.250 nan 0.000 0.441 374 R N 1.551 121.913 120.500 -0.230 0.000 4.518 374 R HA 0.227 4.567 4.340 -0.000 0.000 0.243 374 R C -0.423 175.835 176.300 -0.069 0.000 1.720 374 R CA -0.059 55.857 56.100 -0.306 0.000 1.526 374 R CB -0.043 29.680 30.300 -0.961 0.000 1.425 374 R HN 0.233 nan 8.270 nan 0.000 0.787 375 M N 0.430 120.032 119.600 0.003 0.000 2.321 375 M HA 0.378 4.858 4.480 -0.000 0.000 0.315 375 M C 0.551 176.889 176.300 0.064 0.000 1.052 375 M CA -0.566 54.772 55.300 0.063 0.000 0.936 375 M CB 1.556 34.183 32.600 0.046 0.000 1.639 375 M HN 0.502 nan 8.290 nan 0.000 0.433 376 G N 2.756 111.605 108.800 0.081 0.000 2.856 376 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.674 376 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.674 376 G C -1.166 173.782 174.900 0.079 0.000 1.519 376 G CA -0.601 44.541 45.100 0.069 0.000 0.940 376 G HN 0.743 nan 8.290 nan 0.000 0.564 377 M N 0.998 120.635 119.600 0.062 0.000 2.277 377 M HA 0.657 5.137 4.480 -0.000 0.000 0.282 377 M C 0.094 176.409 176.300 0.025 0.000 1.074 377 M CA 0.401 55.740 55.300 0.067 0.000 0.954 377 M CB 1.790 34.431 32.600 0.069 0.000 1.672 377 M HN 1.672 nan 8.290 nan 0.000 0.471 378 G N 3.241 112.093 108.800 0.086 0.000 2.417 378 G HA2 0.649 4.609 3.960 -0.000 0.000 0.334 378 G HA3 0.649 4.609 3.960 -0.000 0.000 0.334 378 G C -2.010 172.888 174.900 -0.003 0.000 1.150 378 G CA -0.629 44.471 45.100 -0.000 0.000 0.923 378 G HN 0.717 nan 8.290 nan 0.000 0.485 379 L N 1.174 122.280 121.223 -0.194 0.000 2.295 379 L HA 0.686 5.026 4.340 -0.000 0.000 0.285 379 L C -1.173 175.551 176.870 -0.244 0.000 1.035 379 L CA -0.927 53.859 54.840 -0.090 0.000 0.806 379 L CB 0.567 42.567 42.059 -0.099 0.000 1.214 379 L HN 0.523 nan 8.230 nan 0.000 0.426 380 Y N 3.384 123.725 120.300 0.068 0.000 2.630 380 Y HA 0.805 5.355 4.550 -0.000 0.000 0.337 380 Y C -0.441 175.421 175.900 -0.063 0.000 1.051 380 Y CA -0.783 57.327 58.100 0.017 0.000 1.121 380 Y CB 2.220 40.687 38.460 0.011 0.000 1.299 380 Y HN 0.412 nan 8.280 nan 0.000 0.498 381 V N 1.431 121.302 119.914 -0.071 0.000 3.077 381 V HA 0.647 4.766 4.120 -0.000 0.000 0.299 381 V C -1.937 173.971 176.094 -0.309 0.000 1.276 381 V CA -0.706 61.301 62.300 -0.488 0.000 0.993 381 V CB 2.282 33.324 31.823 -1.302 0.000 1.076 381 V HN 0.797 nan 8.190 nan 0.000 0.434 382 K N 3.770 123.942 120.400 -0.379 0.000 2.523 382 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 382 K C -2.316 174.078 176.600 -0.344 0.000 0.932 382 K CA -0.508 55.653 56.287 -0.209 0.000 0.812 382 K CB 2.048 34.509 32.500 -0.064 0.000 1.326 382 K HN 0.663 nan 8.250 nan 0.000 0.433 383 Y N 3.089 123.327 120.300 -0.103 0.000 2.335 383 Y HA 0.282 4.832 4.550 -0.000 0.000 0.338 383 Y C -0.042 175.837 175.900 -0.036 0.000 0.977 383 Y CA -0.002 58.057 58.100 -0.068 0.000 1.114 383 Y CB 1.281 39.702 38.460 -0.064 0.000 1.182 383 Y HN 0.783 nan 8.280 nan 0.000 0.463 384 D N 0.868 121.326 120.400 0.097 0.000 4.488 384 D HA -0.085 4.555 4.640 -0.000 0.000 0.303 384 D C 0.440 176.745 176.300 0.009 0.000 2.374 384 D CA 1.684 55.716 54.000 0.053 0.000 1.117 384 D CB -0.642 40.195 40.800 0.061 0.000 1.102 384 D HN 1.101 nan 8.370 nan 0.000 1.284 385 G N -0.273 108.524 108.800 -0.005 0.000 2.685 385 G HA2 0.176 4.136 3.960 -0.000 0.000 0.387 385 G HA3 0.176 4.136 3.960 -0.000 0.000 0.387 385 G C -1.324 173.539 174.900 -0.062 0.000 1.324 385 G CA 0.340 45.424 45.100 -0.028 0.000 0.878 385 G HN 0.854 nan 8.290 nan 0.000 0.527 386 D N 0.197 120.553 120.400 -0.075 0.000 2.381 386 D HA 0.634 5.274 4.640 -0.000 0.000 0.235 386 D C -1.106 175.091 176.300 -0.171 0.000 1.068 386 D CA -2.256 51.668 54.000 -0.126 0.000 0.832 386 D CB 1.790 42.565 40.800 -0.042 0.000 1.101 386 D HN 0.021 nan 8.370 nan 0.000 0.515 387 P HA -0.015 nan 4.420 nan 0.000 0.225 387 P C 0.903 178.101 177.300 -0.170 0.000 1.148 387 P CA 0.456 63.300 63.100 -0.426 0.000 0.779 387 P CB 0.132 31.220 31.700 -1.020 0.000 0.780 388 W N 0.186 121.363 121.300 -0.205 0.000 2.800 388 W HA 0.069 4.729 4.660 -0.000 0.000 0.249 388 W C 1.686 178.166 176.519 -0.065 0.000 1.294 388 W CA 1.675 58.966 57.345 -0.090 0.000 1.402 388 W CB -1.327 28.124 29.460 -0.015 0.000 1.126 388 W HN 0.163 nan 8.180 nan 0.000 0.652 389 T N -5.208 109.429 114.554 0.138 0.000 2.992 389 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 389 T C -0.036 174.676 174.700 0.019 0.000 0.938 389 T CA -0.153 61.991 62.100 0.073 0.000 0.895 389 T CB 0.042 68.954 68.868 0.073 0.000 1.221 389 T HN -0.367 nan 8.240 nan 0.000 0.512 390 D N 3.159 123.552 120.400 -0.012 0.000 2.346 390 D HA 0.332 4.972 4.640 -0.000 0.000 0.260 390 D C 1.162 177.435 176.300 -0.045 0.000 1.252 390 D CA 0.154 54.133 54.000 -0.035 0.000 0.895 390 D CB 1.470 42.234 40.800 -0.060 0.000 1.097 390 D HN 0.450 nan 8.370 nan 0.000 0.489 391 S N 0.982 116.662 115.700 -0.034 0.000 2.593 391 S HA -0.014 4.456 4.470 -0.000 0.000 0.217 391 S C 0.523 175.083 174.600 -0.066 0.000 0.966 391 S CA -0.513 57.663 58.200 -0.040 0.000 0.914 391 S CB 0.146 63.335 63.200 -0.018 0.000 0.776 391 S HN 0.295 nan 8.310 nan 0.000 0.523 392 D N 3.229 123.592 120.400 -0.062 0.000 2.525 392 D HA 0.318 4.958 4.640 -0.000 0.000 0.235 392 D C 0.490 176.731 176.300 -0.097 0.000 1.137 392 D CA 0.552 54.512 54.000 -0.066 0.000 0.868 392 D CB 0.627 41.397 40.800 -0.050 0.000 1.180 392 D HN 0.471 nan 8.370 nan 0.000 0.465 393 A N 2.599 125.362 122.820 -0.095 0.000 2.531 393 A HA 0.121 4.441 4.320 -0.000 0.000 0.236 393 A C 0.043 177.576 177.584 -0.086 0.000 1.062 393 A CA -0.306 51.663 52.037 -0.113 0.000 0.760 393 A CB 0.183 19.131 19.000 -0.085 0.000 0.995 393 A HN 0.431 nan 8.150 nan 0.000 0.501 394 L N 1.573 122.735 121.223 -0.102 0.000 2.397 394 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 394 L C 1.002 177.919 176.870 0.077 0.000 1.148 394 L CA 0.504 55.321 54.840 -0.039 0.000 0.825 394 L CB 0.803 42.805 42.059 -0.095 0.000 1.117 394 L HN 0.776 nan 8.230 nan 0.000 0.456 395 A N 4.154 127.004 122.820 0.049 0.000 2.444 395 A HA 0.321 4.641 4.320 -0.000 0.000 0.273 395 A C -0.277 177.319 177.584 0.021 0.000 1.136 395 A CA -0.441 51.614 52.037 0.030 0.000 0.799 395 A CB -0.339 18.654 19.000 -0.012 0.000 1.081 395 A HN 0.614 nan 8.150 nan 0.000 0.509 396 L N 3.873 125.078 121.223 -0.029 0.000 2.500 396 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 396 L C 1.209 177.936 176.870 -0.239 0.000 1.149 396 L CA 1.153 55.787 54.840 -0.342 0.000 0.897 396 L CB 0.627 42.536 42.059 -0.250 0.000 1.178 396 L HN 0.652 nan 8.230 nan 0.000 0.473 397 S N 3.093 118.632 115.700 -0.269 0.000 2.492 397 S HA 0.533 5.003 4.470 -0.000 0.000 0.218 397 S C 0.511 175.086 174.600 -0.042 0.000 1.016 397 S CA 0.349 58.513 58.200 -0.061 0.000 0.916 397 S CB -0.118 63.144 63.200 0.103 0.000 0.791 397 S HN 1.130 nan 8.310 nan 0.000 0.513 398 G N -0.124 108.591 108.800 -0.142 0.000 2.361 398 G HA2 0.351 4.311 3.960 -0.000 0.000 0.299 398 G HA3 0.351 4.311 3.960 -0.000 0.000 0.299 398 G C -1.794 173.026 174.900 -0.133 0.000 1.544 398 G CA -0.597 44.451 45.100 -0.087 0.000 0.860 398 G HN 0.185 nan 8.290 nan 0.000 0.610 399 V N 2.606 122.476 119.914 -0.074 0.000 2.353 399 V HA 0.259 4.378 4.120 -0.000 0.000 0.264 399 V C 1.343 177.385 176.094 -0.086 0.000 1.049 399 V CA -0.101 62.159 62.300 -0.068 0.000 0.896 399 V CB 0.863 32.676 31.823 -0.017 0.000 1.025 399 V HN 0.790 nan 8.190 nan 0.000 0.475 400 M N 3.862 123.346 119.600 -0.193 0.000 2.248 400 M HA 0.114 4.594 4.480 -0.000 0.000 0.265 400 M C 0.117 176.378 176.300 -0.065 0.000 1.079 400 M CA 1.304 56.381 55.300 -0.371 0.000 1.150 400 M CB 0.304 32.507 32.600 -0.662 0.000 1.366 400 M HN 0.436 nan 8.290 nan 0.000 0.433 401 V N 0.899 120.799 119.914 -0.023 0.000 2.525 401 V HA 0.236 4.356 4.120 -0.000 0.000 0.299 401 V C 0.041 176.151 176.094 0.026 0.000 1.034 401 V CA -1.149 61.173 62.300 0.036 0.000 0.863 401 V CB 1.559 33.423 31.823 0.069 0.000 0.999 401 V HN 0.385 nan 8.190 nan 0.000 0.423 402 S N 4.577 120.289 115.700 0.020 0.000 2.584 402 S HA 0.182 4.652 4.470 -0.000 0.000 0.270 402 S C 1.165 175.783 174.600 0.030 0.000 1.346 402 S CA -0.115 58.096 58.200 0.019 0.000 1.018 402 S CB 0.651 63.857 63.200 0.009 0.000 0.899 402 S HN 0.748 nan 8.310 nan 0.000 0.542 403 M N 0.913 120.531 119.600 0.030 0.000 2.419 403 M HA -0.093 4.387 4.480 -0.000 0.000 0.260 403 M C 1.288 177.609 176.300 0.034 0.000 1.073 403 M CA 1.685 57.005 55.300 0.033 0.000 1.056 403 M CB -0.794 31.823 32.600 0.028 0.000 1.394 403 M HN 0.844 nan 8.290 nan 0.000 0.444 404 E N -0.051 120.166 120.200 0.029 0.000 2.442 404 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 404 E C 0.062 176.684 176.600 0.038 0.000 1.030 404 E CA 0.377 56.794 56.400 0.029 0.000 0.869 404 E CB 0.174 29.885 29.700 0.018 0.000 0.857 404 E HN 0.465 nan 8.360 nan 0.000 0.505 405 E N 0.571 120.799 120.200 0.046 0.000 2.235 405 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 405 E C -2.440 174.216 176.600 0.094 0.000 0.940 405 E CA -2.421 54.014 56.400 0.058 0.000 0.819 405 E CB 1.240 30.967 29.700 0.046 0.000 1.206 405 E HN -0.075 nan 8.360 nan 0.000 0.409 406 P HA 0.178 nan 4.420 nan 0.000 0.276 406 P C -0.477 176.977 177.300 0.256 0.000 1.230 406 P CA -0.318 62.918 63.100 0.227 0.000 0.776 406 P CB 0.711 32.515 31.700 0.174 0.000 0.888 407 G N 2.449 111.452 108.800 0.338 0.000 3.003 407 G HA2 0.391 4.351 3.960 -0.000 0.000 0.293 407 G HA3 0.391 4.351 3.960 -0.000 0.000 0.293 407 G C -0.864 174.256 174.900 0.367 0.000 1.553 407 G CA -0.406 44.874 45.100 0.299 0.000 1.078 407 G HN 0.340 nan 8.290 nan 0.000 0.550 408 W N 0.909 122.287 121.300 0.131 0.000 2.116 408 W HA 0.505 5.165 4.660 -0.000 0.000 0.645 408 W C 0.393 177.114 176.519 0.338 0.000 1.601 408 W CA -0.645 56.817 57.345 0.195 0.000 0.950 408 W CB -0.536 28.991 29.460 0.111 0.000 3.459 408 W HN 0.318 nan 8.180 nan 0.000 0.736 409 Y N 1.646 122.214 120.300 0.447 0.000 2.683 409 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 409 Y C 0.831 176.946 175.900 0.358 0.000 1.245 409 Y CA -0.545 57.772 58.100 0.362 0.000 1.485 409 Y CB -0.221 38.473 38.460 0.390 0.000 1.328 409 Y HN 0.040 nan 8.280 nan 0.000 0.603 410 S N 3.048 118.993 115.700 0.408 0.000 2.627 410 S HA 0.920 5.389 4.470 -0.000 0.000 0.283 410 S C -1.225 173.582 174.600 0.344 0.000 1.127 410 S CA -0.856 57.525 58.200 0.301 0.000 0.863 410 S CB 2.296 65.591 63.200 0.158 0.000 1.121 410 S HN 0.490 nan 8.310 nan 0.000 0.479 411 F N -1.728 118.397 119.950 0.291 0.000 2.668 411 F HA 0.904 5.431 4.527 -0.000 0.000 0.309 411 F C -0.136 175.863 175.800 0.331 0.000 1.117 411 F CA -0.945 57.225 58.000 0.284 0.000 0.951 411 F CB 0.874 40.061 39.000 0.313 0.000 1.323 411 F HN 0.892 nan 8.300 nan 0.000 0.451 412 G N 0.657 109.689 108.800 0.387 0.000 2.434 412 G HA2 0.730 4.690 3.960 -0.000 0.000 0.330 412 G HA3 0.730 4.690 3.960 -0.000 0.000 0.330 412 G C -1.682 173.553 174.900 0.558 0.000 1.155 412 G CA -0.822 44.449 45.100 0.286 0.000 0.917 412 G HN 1.133 nan 8.290 nan 0.000 0.493 413 F N -1.839 118.234 119.950 0.206 0.000 2.817 413 F HA 0.745 5.272 4.527 -0.000 0.000 0.317 413 F C -1.089 174.789 175.800 0.130 0.000 1.168 413 F CA -1.350 56.779 58.000 0.216 0.000 0.911 413 F CB 1.507 40.703 39.000 0.325 0.000 1.337 413 F HN 0.414 nan 8.300 nan 0.000 0.464 414 E N 2.156 122.519 120.200 0.271 0.000 2.260 414 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 414 E C -1.162 175.557 176.600 0.199 0.000 0.887 414 E CA -0.683 55.777 56.400 0.100 0.000 0.777 414 E CB 2.879 32.646 29.700 0.113 0.000 1.205 414 E HN 0.507 nan 8.360 nan 0.000 0.414 415 I N 2.731 123.369 120.570 0.113 0.000 2.532 415 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 415 I C 0.245 176.401 176.117 0.065 0.000 1.014 415 I CA -0.678 60.700 61.300 0.131 0.000 1.340 415 I CB 0.631 38.691 38.000 0.099 0.000 1.422 415 I HN 0.212 nan 8.210 nan 0.000 0.528 416 K N 4.186 124.622 120.400 0.060 0.000 2.316 416 K HA 0.353 4.673 4.320 -0.000 0.000 0.267 416 K C -0.783 175.828 176.600 0.017 0.000 1.025 416 K CA -0.769 55.537 56.287 0.032 0.000 0.896 416 K CB 1.649 34.164 32.500 0.024 0.000 1.124 416 K HN 0.428 nan 8.250 nan 0.000 0.451 417 D N 2.111 122.516 120.400 0.008 0.000 2.414 417 D HA 0.074 4.714 4.640 -0.000 0.000 0.259 417 D C 1.078 177.380 176.300 0.003 0.000 1.269 417 D CA -0.286 53.715 54.000 0.002 0.000 1.028 417 D CB 0.953 41.749 40.800 -0.006 0.000 1.093 417 D HN 0.292 nan 8.370 nan 0.000 0.545 418 K N -0.137 120.263 120.400 0.000 0.000 2.044 418 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 418 K C 1.100 177.701 176.600 0.002 0.000 1.049 418 K CA 1.429 57.716 56.287 0.000 0.000 0.927 418 K CB 0.082 32.581 32.500 -0.002 0.000 0.713 418 K HN 0.261 nan 8.250 nan 0.000 0.443 419 K N -0.926 119.476 120.400 0.002 0.000 2.520 419 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 419 K C -0.498 176.105 176.600 0.006 0.000 1.122 419 K CA -0.182 56.107 56.287 0.003 0.000 1.045 419 K CB 1.086 33.586 32.500 0.001 0.000 0.932 419 K HN 0.262 nan 8.250 nan 0.000 0.571 420 c N -1.237 117.368 118.600 0.008 0.000 3.239 420 c HA 0.543 5.113 4.570 -0.000 0.000 0.317 420 c C -1.498 172.600 174.090 0.012 0.000 1.310 420 c CA -1.357 54.979 56.329 0.011 0.000 1.371 420 c CB 1.467 43.983 42.510 0.010 0.000 1.714 420 c HN 0.026 nan 8.230 nan 0.000 0.473 421 D N 1.166 121.577 120.400 0.018 0.000 2.177 421 D HA 0.498 5.138 4.640 -0.000 0.000 0.247 421 D C -0.490 175.805 176.300 -0.007 0.000 1.063 421 D CA -0.071 53.941 54.000 0.020 0.000 0.867 421 D CB 2.052 42.878 40.800 0.043 0.000 1.168 421 D HN 0.503 nan 8.370 nan 0.000 0.445 422 V N 5.058 124.950 119.914 -0.036 0.000 2.318 422 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 422 V C -2.071 173.912 176.094 -0.185 0.000 1.030 422 V CA -1.520 60.713 62.300 -0.111 0.000 0.844 422 V CB 1.172 32.919 31.823 -0.126 0.000 1.015 422 V HN 0.372 nan 8.190 nan 0.000 0.460 423 P HA 0.329 nan 4.420 nan 0.000 0.276 423 P C -0.691 176.301 177.300 -0.513 0.000 1.230 423 P CA -0.111 62.846 63.100 -0.240 0.000 0.776 423 P CB 1.028 32.682 31.700 -0.077 0.000 0.888 424 c N 3.531 121.776 118.600 -0.591 0.000 3.080 424 c HA 0.631 5.201 4.570 -0.000 0.000 0.307 424 c C -0.357 173.460 174.090 -0.456 0.000 1.311 424 c CA -0.541 55.322 56.329 -0.777 0.000 1.533 424 c CB 1.849 43.537 42.510 -1.369 0.000 1.970 424 c HN 0.451 nan 8.230 nan 0.000 0.467 425 I N 1.975 122.457 120.570 -0.147 0.000 2.478 425 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 425 I C 0.428 176.529 176.117 -0.025 0.000 1.042 425 I CA 0.374 61.667 61.300 -0.012 0.000 1.067 425 I CB 1.261 39.339 38.000 0.130 0.000 1.233 425 I HN 0.911 nan 8.210 nan 0.000 0.431 426 G N 6.604 115.197 108.800 -0.346 0.000 2.425 426 G HA2 0.758 4.718 3.960 -0.000 0.000 0.302 426 G HA3 0.758 4.718 3.960 -0.000 0.000 0.302 426 G C -0.722 173.878 174.900 -0.500 0.000 1.159 426 G CA -0.390 44.403 45.100 -0.511 0.000 0.865 426 G HN 0.489 nan 8.290 nan 0.000 0.515 427 I N 0.425 120.989 120.570 -0.010 0.000 2.439 427 I HA 0.220 4.390 4.170 -0.000 0.000 0.285 427 I C 0.045 176.339 176.117 0.294 0.000 1.021 427 I CA -0.572 60.821 61.300 0.156 0.000 1.091 427 I CB 2.367 40.468 38.000 0.168 0.000 1.242 427 I HN 0.502 nan 8.210 nan 0.000 0.439 428 E N 7.644 128.090 120.200 0.410 0.000 2.220 428 E HA 0.238 4.588 4.350 -0.000 0.000 0.272 428 E C -0.889 175.846 176.600 0.225 0.000 1.099 428 E CA -0.215 56.393 56.400 0.347 0.000 0.907 428 E CB 0.624 30.573 29.700 0.416 0.000 1.022 428 E HN 0.538 nan 8.360 nan 0.000 0.428 429 M N 5.287 124.933 119.600 0.076 0.000 2.268 429 M HA 0.214 4.694 4.480 -0.000 0.000 0.340 429 M C -0.763 175.310 176.300 -0.378 0.000 1.099 429 M CA -0.688 54.586 55.300 -0.043 0.000 1.053 429 M CB 1.312 33.904 32.600 -0.013 0.000 1.284 429 M HN 0.186 nan 8.290 nan 0.000 0.410 430 V N 2.466 122.022 119.914 -0.597 0.000 2.811 430 V HA 0.052 4.172 4.120 -0.000 0.000 0.302 430 V C 0.491 176.058 176.094 -0.878 0.000 1.063 430 V CA -0.246 61.462 62.300 -0.986 0.000 1.088 430 V CB 0.481 31.210 31.823 -1.823 0.000 0.982 430 V HN 0.581 nan 8.190 nan 0.000 0.485 431 H N 2.740 121.495 119.070 -0.526 0.000 2.724 431 H HA 0.314 4.870 4.556 -0.000 0.000 0.278 431 H C -0.773 174.187 175.328 -0.613 0.000 1.159 431 H CA -0.603 55.172 56.048 -0.454 0.000 1.254 431 H CB 0.821 30.357 29.762 -0.377 0.000 1.412 431 H HN 0.574 nan 8.280 nan 0.000 0.488 432 D N 2.252 122.455 120.400 -0.328 0.000 2.392 432 D HA 0.231 4.871 4.640 -0.000 0.000 0.228 432 D C 0.767 176.994 176.300 -0.122 0.000 1.074 432 D CA -0.572 53.334 54.000 -0.156 0.000 0.838 432 D CB 0.997 41.859 40.800 0.105 0.000 1.067 432 D HN 0.728 nan 8.370 nan 0.000 0.511 433 G N 2.257 110.947 108.800 -0.184 0.000 4.144 433 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 433 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 433 G C 0.651 175.488 174.900 -0.104 0.000 1.090 433 G CA 0.050 45.044 45.100 -0.177 0.000 0.870 433 G HN 0.845 nan 8.290 nan 0.000 0.532 434 G N 1.026 109.805 108.800 -0.035 0.000 2.796 434 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.571 434 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.571 434 G C 0.816 175.678 174.900 -0.063 0.000 1.370 434 G CA 0.039 45.119 45.100 -0.033 0.000 0.856 434 G HN 0.844 nan 8.290 nan 0.000 0.538 435 K N -0.461 119.903 120.400 -0.059 0.000 2.439 435 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 435 K C 1.255 177.842 176.600 -0.021 0.000 1.041 435 K CA 1.695 57.947 56.287 -0.058 0.000 0.970 435 K CB 0.196 32.665 32.500 -0.051 0.000 0.773 435 K HN 0.377 nan 8.250 nan 0.000 0.479 436 E N 1.056 121.244 120.200 -0.020 0.000 2.494 436 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 436 E C 0.166 176.777 176.600 0.017 0.000 1.074 436 E CA 0.358 56.761 56.400 0.006 0.000 0.867 436 E CB 0.530 30.231 29.700 0.001 0.000 0.924 436 E HN 0.326 nan 8.360 nan 0.000 0.502 437 T N -0.755 113.779 114.554 -0.032 0.000 2.654 437 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 437 T C -1.068 173.549 174.700 -0.138 0.000 1.062 437 T CA -0.965 61.088 62.100 -0.078 0.000 1.041 437 T CB 0.572 69.293 68.868 -0.246 0.000 1.417 437 T HN 0.197 nan 8.240 nan 0.000 0.510 438 W N 1.448 122.473 121.300 -0.458 0.000 2.079 438 W HA 0.427 5.087 4.660 -0.000 0.000 0.354 438 W C -0.399 175.997 176.519 -0.204 0.000 1.302 438 W CA -0.317 56.730 57.345 -0.496 0.000 1.281 438 W CB -0.283 28.594 29.460 -0.971 0.000 1.165 438 W HN 0.634 nan 8.180 nan 0.000 0.603 439 H N 1.137 120.243 119.070 0.061 0.000 3.162 439 H HA 0.285 4.841 4.556 -0.000 0.000 0.309 439 H C -1.341 174.037 175.328 0.084 0.000 1.156 439 H CA 0.038 56.051 56.048 -0.058 0.000 1.586 439 H CB 1.532 31.222 29.762 -0.120 0.000 1.740 439 H HN 0.478 nan 8.280 nan 0.000 0.525 440 S N 2.531 118.234 115.700 0.005 0.000 2.851 440 S HA 0.917 5.387 4.470 -0.000 0.000 0.313 440 S C -1.264 173.332 174.600 -0.006 0.000 1.163 440 S CA -0.023 58.225 58.200 0.079 0.000 0.850 440 S CB 1.832 65.165 63.200 0.221 0.000 1.245 440 S HN 0.731 nan 8.310 nan 0.000 0.558 441 A N 0.259 123.152 122.820 0.121 0.000 2.454 441 A HA 0.909 5.229 4.320 -0.000 0.000 0.302 441 A C -0.318 177.359 177.584 0.156 0.000 1.079 441 A CA -0.254 51.739 52.037 -0.074 0.000 0.731 441 A CB 1.163 20.103 19.000 -0.100 0.000 1.299 441 A HN 1.216 nan 8.150 nan 0.000 0.413 442 A N 0.130 122.957 122.820 0.011 0.000 2.239 442 A HA 0.850 5.170 4.320 -0.000 0.000 0.303 442 A C 0.060 177.739 177.584 0.157 0.000 1.114 442 A CA -0.349 51.788 52.037 0.167 0.000 0.871 442 A CB 0.606 19.702 19.000 0.159 0.000 1.201 442 A HN 0.906 nan 8.150 nan 0.000 0.506 443 T N 0.733 115.402 114.554 0.190 0.000 2.890 443 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 443 T C -0.407 174.382 174.700 0.147 0.000 0.993 443 T CA 0.153 62.381 62.100 0.214 0.000 0.979 443 T CB 1.199 70.220 68.868 0.254 0.000 0.967 443 T HN 1.092 nan 8.240 nan 0.000 0.441 444 A N 3.728 126.648 122.820 0.167 0.000 2.290 444 A HA 0.814 5.133 4.320 -0.000 0.000 0.310 444 A C -0.483 177.204 177.584 0.172 0.000 1.202 444 A CA -0.504 51.626 52.037 0.156 0.000 0.837 444 A CB 0.041 19.175 19.000 0.222 0.000 1.139 444 A HN 0.782 nan 8.150 nan 0.000 0.509 445 I N 2.323 122.947 120.570 0.090 0.000 2.410 445 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 445 I C -1.121 174.957 176.117 -0.066 0.000 1.009 445 I CA 0.049 61.417 61.300 0.113 0.000 1.111 445 I CB 1.191 39.281 38.000 0.150 0.000 1.262 445 I HN 0.602 nan 8.210 nan 0.000 0.443 446 Y N 4.552 124.858 120.300 0.010 0.000 2.341 446 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 446 Y C 0.068 175.792 175.900 -0.295 0.000 1.014 446 Y CA -0.389 57.688 58.100 -0.039 0.000 1.111 446 Y CB 1.536 40.066 38.460 0.118 0.000 1.194 446 Y HN 0.478 nan 8.280 nan 0.000 0.462 447 c N 3.327 121.688 118.600 -0.398 0.000 2.614 447 c HA 0.398 4.968 4.570 -0.000 0.000 0.320 447 c C -0.237 173.173 174.090 -1.133 0.000 1.200 447 c CA -1.274 54.549 56.329 -0.843 0.000 1.700 447 c CB 1.506 43.707 42.510 -0.515 0.000 2.275 447 c HN 0.748 nan 8.230 nan 0.000 0.492 448 L N 4.145 124.459 121.223 -1.515 0.000 2.654 448 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 448 L C 0.015 176.646 176.870 -0.398 0.000 1.169 448 L CA 1.302 55.633 54.840 -0.848 0.000 0.947 448 L CB -0.325 41.400 42.059 -0.557 0.000 1.232 448 L HN 0.757 nan 8.230 nan 0.000 0.486 449 M N 4.566 124.022 119.600 -0.240 0.000 2.206 449 M HA 0.715 5.195 4.480 -0.000 0.000 0.272 449 M C 0.183 176.454 176.300 -0.049 0.000 1.012 449 M CA -0.143 55.081 55.300 -0.127 0.000 0.986 449 M CB 1.379 33.901 32.600 -0.129 0.000 1.740 449 M HN 0.683 nan 8.290 nan 0.000 0.472 450 G N 2.151 110.938 108.800 -0.021 0.000 2.645 450 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.239 450 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.239 450 G C -0.848 174.076 174.900 0.040 0.000 1.331 450 G CA -0.017 45.087 45.100 0.008 0.000 0.890 450 G HN 1.095 nan 8.290 nan 0.000 0.572 451 S N -0.934 114.791 115.700 0.043 0.000 2.704 451 S HA 0.907 5.377 4.470 -0.000 0.000 0.305 451 S C 0.863 175.502 174.600 0.065 0.000 1.107 451 S CA 1.333 59.570 58.200 0.062 0.000 0.993 451 S CB 1.103 64.329 63.200 0.044 0.000 1.110 451 S HN 2.844 nan 8.310 nan 0.000 0.534 452 G N 0.169 109.015 108.800 0.076 0.000 2.501 452 G HA2 0.288 4.248 3.960 -0.000 0.000 0.213 452 G HA3 0.288 4.248 3.960 -0.000 0.000 0.213 452 G C -0.440 174.515 174.900 0.092 0.000 1.158 452 G CA 0.286 45.426 45.100 0.068 0.000 1.079 452 G HN 1.414 nan 8.290 nan 0.000 0.586 453 Q N -1.106 118.744 119.800 0.082 0.000 2.353 453 Q HA 0.839 5.179 4.340 -0.000 0.000 0.268 453 Q C 0.073 176.139 176.000 0.110 0.000 1.045 453 Q CA -0.193 55.667 55.803 0.096 0.000 0.811 453 Q CB 1.777 30.557 28.738 0.071 0.000 1.305 453 Q HN 1.976 nan 8.270 nan 0.000 0.447 454 L N 2.388 123.693 121.223 0.136 0.000 2.601 454 L HA -0.025 4.315 4.340 -0.000 0.000 0.277 454 L C 0.186 177.150 176.870 0.157 0.000 1.219 454 L CA 0.051 54.989 54.840 0.164 0.000 0.915 454 L CB 0.473 42.627 42.059 0.158 0.000 1.160 454 L HN 0.853 nan 8.230 nan 0.000 0.494 455 L N 5.426 126.760 121.223 0.185 0.000 2.286 455 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 455 L C -0.054 177.009 176.870 0.320 0.000 1.068 455 L CA 0.900 55.840 54.840 0.166 0.000 0.811 455 L CB -0.509 41.584 42.059 0.057 0.000 0.989 455 L HN 0.595 nan 8.230 nan 0.000 0.467 456 W N 1.079 122.461 121.300 0.137 0.000 2.936 456 W HA 0.331 4.991 4.660 -0.000 0.000 0.338 456 W C -0.365 176.287 176.519 0.221 0.000 1.121 456 W CA -1.749 55.675 57.345 0.132 0.000 1.209 456 W CB 1.111 30.621 29.460 0.084 0.000 1.420 456 W HN 0.077 nan 8.180 nan 0.000 0.516 457 D N 0.918 121.415 120.400 0.161 0.000 2.388 457 D HA 0.440 5.080 4.640 -0.000 0.000 0.254 457 D C -0.638 175.665 176.300 0.005 0.000 1.111 457 D CA -0.195 53.870 54.000 0.108 0.000 0.993 457 D CB 1.509 42.312 40.800 0.004 0.000 1.118 457 D HN 0.085 nan 8.370 nan 0.000 0.502 458 T N -0.238 114.379 114.554 0.106 0.000 2.855 458 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 458 T C -0.041 174.656 174.700 -0.005 0.000 1.007 458 T CA -0.747 61.378 62.100 0.042 0.000 1.009 458 T CB 1.461 70.425 68.868 0.161 0.000 0.983 458 T HN 0.486 nan 8.240 nan 0.000 0.455 459 V N 0.107 119.992 119.914 -0.048 0.000 2.914 459 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 459 V C 1.127 177.226 176.094 0.008 0.000 1.084 459 V CA -0.557 61.727 62.300 -0.026 0.000 0.963 459 V CB 1.370 33.154 31.823 -0.065 0.000 1.025 459 V HN 0.942 nan 8.190 nan 0.000 0.432 460 T N -1.202 113.379 114.554 0.046 0.000 3.023 460 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 460 T C 1.718 176.453 174.700 0.060 0.000 1.093 460 T CA 1.464 63.623 62.100 0.098 0.000 1.129 460 T CB -0.373 68.636 68.868 0.235 0.000 0.899 460 T HN 2.562 nan 8.240 nan 0.000 0.491 461 G N 0.714 109.528 108.800 0.023 0.000 2.196 461 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 461 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 461 G C 0.142 175.038 174.900 -0.006 0.000 0.975 461 G CA 0.316 45.411 45.100 -0.009 0.000 0.648 461 G HN 0.772 nan 8.290 nan 0.000 0.538 462 V N 1.117 121.052 119.914 0.036 0.000 2.465 462 V HA 0.524 4.644 4.120 -0.000 0.000 0.279 462 V C 0.004 176.109 176.094 0.019 0.000 1.045 462 V CA -0.384 61.921 62.300 0.009 0.000 0.938 462 V CB 1.830 33.624 31.823 -0.048 0.000 0.986 462 V HN 0.348 nan 8.190 nan 0.000 0.467 463 D N 4.332 124.739 120.400 0.010 0.000 2.349 463 D HA 0.346 4.986 4.640 -0.000 0.000 0.232 463 D C 0.660 176.979 176.300 0.031 0.000 1.071 463 D CA -0.443 53.563 54.000 0.010 0.000 0.832 463 D CB 1.635 42.441 40.800 0.009 0.000 1.086 463 D HN 0.461 nan 8.370 nan 0.000 0.504 464 M N 2.542 122.123 119.600 -0.030 0.000 2.630 464 M HA 0.028 4.508 4.480 -0.000 0.000 0.254 464 M C 1.558 177.853 176.300 -0.008 0.000 1.092 464 M CA 0.341 55.588 55.300 -0.088 0.000 1.087 464 M CB 0.217 32.577 32.600 -0.401 0.000 1.453 464 M HN 0.477 nan 8.290 nan 0.000 0.509 465 A N 0.348 123.175 122.820 0.011 0.000 2.169 465 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 465 A C 1.133 178.765 177.584 0.081 0.000 1.153 465 A CA 0.206 52.263 52.037 0.034 0.000 0.756 465 A CB -0.111 18.896 19.000 0.012 0.000 0.813 465 A HN 0.335 nan 8.150 nan 0.000 0.471 466 L N 0.000 121.283 121.223 0.100 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.894 54.840 0.090 0.000 0.813 466 L CB 0.000 42.095 42.059 0.060 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502