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_B 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 0.000 177.191 177.300 -0.182 0.000 1.155 78 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 78 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 79 E N -0.239 119.864 120.200 -0.161 0.000 2.378 79 E HA 0.366 4.691 4.350 -0.042 0.000 0.265 79 E C -0.786 175.727 176.600 -0.146 0.000 0.932 79 E CA -0.380 55.885 56.400 -0.224 0.000 0.795 79 E CB 1.174 30.834 29.700 -0.067 0.000 1.296 79 E HN 0.400 nan 8.360 nan 0.000 0.438 80 W N 0.528 121.843 121.300 0.025 0.000 2.170 80 W HA 0.138 4.772 4.660 -0.043 0.000 0.342 80 W C 1.169 177.630 176.519 -0.097 0.000 1.294 80 W CA 0.074 57.374 57.345 -0.075 0.000 1.246 80 W CB 0.380 29.734 29.460 -0.176 0.000 1.156 80 W HN 0.144 nan 8.180 nan 0.000 0.572 81 T N 1.933 116.543 114.554 0.093 0.000 2.928 81 T HA 0.498 4.822 4.350 -0.042 0.000 0.284 81 T C -1.335 173.187 174.700 -0.297 0.000 1.008 81 T CA -0.285 61.821 62.100 0.009 0.000 1.057 81 T CB 0.382 69.277 68.868 0.046 0.000 1.018 81 T HN 0.260 nan 8.240 nan 0.000 0.493 82 Y N 2.315 122.584 120.300 -0.051 0.000 2.553 82 Y HA 0.464 4.989 4.550 -0.042 0.000 0.347 82 Y C -2.019 173.736 175.900 -0.241 0.000 1.019 82 Y CA -2.355 55.629 58.100 -0.193 0.000 1.032 82 Y CB 1.707 40.082 38.460 -0.141 0.000 1.284 82 Y HN 0.515 nan 8.280 nan 0.000 0.466 83 P HA 0.191 nan 4.420 nan 0.000 0.267 83 P C -0.874 176.389 177.300 -0.062 0.000 1.205 83 P CA -0.003 62.980 63.100 -0.195 0.000 0.765 83 P CB 1.050 32.545 31.700 -0.342 0.000 0.828 84 R N 1.520 122.015 120.500 -0.009 0.000 2.810 84 R HA 0.550 4.864 4.340 -0.042 0.000 0.245 84 R C -0.133 176.175 176.300 0.013 0.000 1.168 84 R CA -1.194 54.906 56.100 0.001 0.000 1.096 84 R CB -0.079 30.228 30.300 0.011 0.000 1.259 84 R HN 0.243 nan 8.270 nan 0.000 0.518 85 L N 0.939 122.171 121.223 0.014 0.000 2.453 85 L HA 0.116 4.430 4.340 -0.042 0.000 0.272 85 L C -0.007 176.886 176.870 0.038 0.000 1.182 85 L CA 0.711 55.569 54.840 0.029 0.000 0.858 85 L CB 0.688 42.760 42.059 0.023 0.000 1.120 85 L HN 0.598 nan 8.230 nan 0.000 0.474 86 S N 1.251 116.986 115.700 0.058 0.000 2.593 86 S HA 0.177 4.621 4.470 -0.042 0.000 0.269 86 S C 0.087 174.713 174.600 0.042 0.000 1.334 86 S CA -0.851 57.383 58.200 0.056 0.000 1.015 86 S CB 0.426 63.680 63.200 0.091 0.000 0.912 86 S HN 0.696 nan 8.310 nan 0.000 0.541 87 c N 3.109 121.720 118.600 0.019 0.000 2.700 87 c HA 0.277 4.822 4.570 -0.042 0.000 0.397 87 c C -1.775 172.331 174.090 0.026 0.000 1.301 87 c CA -1.074 55.261 56.329 0.009 0.000 2.219 87 c CB -0.979 41.520 42.510 -0.018 0.000 2.699 87 c HN 0.612 nan 8.230 nan 0.000 0.669 88 P HA 0.421 nan 4.420 nan 0.000 0.267 88 P C 0.005 177.327 177.300 0.037 0.000 1.200 88 P CA 1.004 64.126 63.100 0.037 0.000 0.772 88 P CB 0.221 31.935 31.700 0.023 0.000 0.855 89 G N -0.092 108.751 108.800 0.072 0.000 2.358 89 G HA2 0.348 4.282 3.960 -0.042 0.000 0.303 89 G HA3 0.348 4.282 3.960 -0.042 0.000 0.303 89 G C -0.380 174.625 174.900 0.174 0.000 1.537 89 G CA -0.121 45.030 45.100 0.085 0.000 0.928 89 G HN 0.461 nan 8.290 nan 0.000 0.656 90 S N -1.575 114.244 115.700 0.199 0.000 2.960 90 S HA 0.603 5.048 4.470 -0.042 0.000 0.256 90 S C 0.297 175.147 174.600 0.418 0.000 1.017 90 S CA 0.643 59.038 58.200 0.324 0.000 1.144 90 S CB 1.026 64.351 63.200 0.209 0.000 1.109 90 S HN 1.464 nan 8.310 nan 0.000 0.638 91 T N 1.045 115.778 114.554 0.298 0.000 2.923 91 T HA 0.655 4.979 4.350 -0.042 0.000 0.311 91 T C -1.716 173.090 174.700 0.178 0.000 1.183 91 T CA -0.433 61.848 62.100 0.301 0.000 1.020 91 T CB 0.736 69.741 68.868 0.229 0.000 1.165 91 T HN 0.069 nan 8.240 nan 0.000 0.482 92 F N 3.049 122.867 119.950 -0.220 0.000 2.382 92 F HA 0.607 5.110 4.527 -0.041 0.000 0.331 92 F C 0.934 176.746 175.800 0.019 0.000 1.121 92 F CA -0.336 57.539 58.000 -0.209 0.000 1.183 92 F CB 1.107 39.931 39.000 -0.293 0.000 1.207 92 F HN 0.390 nan 8.300 nan 0.000 0.555 93 Q N 0.777 120.651 119.800 0.123 0.000 2.495 93 Q HA 0.241 4.556 4.340 -0.042 0.000 0.287 93 Q C -0.970 175.035 176.000 0.009 0.000 1.078 93 Q CA -1.197 54.692 55.803 0.143 0.000 0.793 93 Q CB 2.415 31.166 28.738 0.022 0.000 1.459 93 Q HN 0.530 nan 8.270 nan 0.000 0.422 94 K N 0.314 120.600 120.400 -0.190 0.000 2.416 94 K HA 0.314 4.609 4.320 -0.042 0.000 0.283 94 K C 0.102 176.468 176.600 -0.390 0.000 1.037 94 K CA 0.513 56.331 56.287 -0.781 0.000 0.995 94 K CB 0.470 32.726 32.500 -0.406 0.000 0.938 94 K HN 0.679 nan 8.250 nan 0.000 0.475 95 A N 4.763 127.338 122.820 -0.407 0.000 1.969 95 A HA 0.244 4.538 4.320 -0.042 0.000 0.205 95 A C -0.274 177.238 177.584 -0.120 0.000 1.364 95 A CA 0.169 52.090 52.037 -0.194 0.000 0.756 95 A CB 0.209 19.118 19.000 -0.152 0.000 0.988 95 A HN 0.596 nan 8.150 nan 0.000 0.490 96 L N -1.202 119.953 121.223 -0.114 0.000 2.556 96 L HA 0.693 5.008 4.340 -0.042 0.000 0.257 96 L C -2.025 174.823 176.870 -0.036 0.000 0.955 96 L CA -0.550 54.260 54.840 -0.050 0.000 0.850 96 L CB 2.102 44.149 42.059 -0.020 0.000 1.398 96 L HN 0.250 nan 8.230 nan 0.000 0.412 97 L N 5.068 126.285 121.223 -0.009 0.000 2.333 97 L HA 0.675 4.990 4.340 -0.042 0.000 0.280 97 L C -1.325 175.563 176.870 0.030 0.000 1.004 97 L CA -0.237 54.612 54.840 0.014 0.000 0.820 97 L CB 1.464 43.532 42.059 0.014 0.000 1.247 97 L HN 0.477 nan 8.230 nan 0.000 0.416 98 I N 4.400 124.995 120.570 0.041 0.000 2.347 98 I HA 0.251 4.396 4.170 -0.042 0.000 0.283 98 I C 0.097 176.280 176.117 0.110 0.000 1.058 98 I CA -0.034 61.313 61.300 0.078 0.000 1.202 98 I CB 0.792 38.841 38.000 0.082 0.000 1.386 98 I HN 0.670 nan 8.210 nan 0.000 0.475 99 S N 8.466 124.212 115.700 0.077 0.000 2.426 99 S HA 0.450 4.894 4.470 -0.042 0.000 0.236 99 S C -1.670 172.910 174.600 -0.033 0.000 1.368 99 S CA -1.255 56.983 58.200 0.064 0.000 1.154 99 S CB 0.704 63.922 63.200 0.029 0.000 1.037 99 S HN 0.288 nan 8.310 nan 0.000 0.481 100 P HA 0.013 nan 4.420 nan 0.000 0.229 100 P C 0.775 177.883 177.300 -0.320 0.000 1.160 100 P CA 0.625 63.667 63.100 -0.097 0.000 0.777 100 P CB -0.004 31.567 31.700 -0.214 0.000 0.814 101 H N -0.872 118.123 119.070 -0.124 0.000 2.556 101 H HA 0.173 4.707 4.556 -0.038 0.000 0.268 101 H C 1.656 176.793 175.328 -0.317 0.000 0.996 101 H CA 0.413 56.294 56.048 -0.279 0.000 1.157 101 H CB 0.000 29.497 29.762 -0.443 0.000 1.355 101 H HN 0.021 nan 8.280 nan 0.000 0.597 102 R N 0.384 120.640 120.500 -0.406 0.000 2.303 102 R HA -0.092 4.222 4.340 -0.042 0.000 0.225 102 R C 0.440 176.353 176.300 -0.646 0.000 1.114 102 R CA 0.674 56.401 56.100 -0.620 0.000 1.007 102 R CB -0.255 29.465 30.300 -0.967 0.000 0.861 102 R HN 0.297 nan 8.270 nan 0.000 0.471 103 F N -2.246 117.663 119.950 -0.070 0.000 2.746 103 F HA 0.326 4.834 4.527 -0.030 0.000 0.320 103 F C 1.537 177.283 175.800 -0.089 0.000 1.097 103 F CA -0.530 57.425 58.000 -0.074 0.000 1.195 103 F CB 0.251 39.197 39.000 -0.089 0.000 1.056 103 F HN -0.151 nan 8.300 nan 0.000 0.562 104 G N 0.645 109.449 108.800 0.007 0.000 3.782 104 G HA2 0.278 4.213 3.960 -0.042 0.000 0.288 104 G HA3 0.278 4.213 3.960 -0.042 0.000 0.288 104 G C -0.193 174.676 174.900 -0.051 0.000 1.300 104 G CA -0.214 44.856 45.100 -0.050 0.000 1.261 104 G HN 0.117 nan 8.290 nan 0.000 0.591 105 E N -0.455 119.748 120.200 0.005 0.000 2.331 105 E HA 0.329 4.654 4.350 -0.042 0.000 0.272 105 E C 1.348 177.966 176.600 0.030 0.000 1.036 105 E CA -0.349 56.064 56.400 0.022 0.000 0.864 105 E CB 1.128 30.848 29.700 0.032 0.000 1.035 105 E HN -0.028 nan 8.360 nan 0.000 0.408 106 T N 2.480 117.060 114.554 0.043 0.000 2.653 106 T HA -0.233 4.091 4.350 -0.042 0.000 0.267 106 T C 1.283 176.001 174.700 0.030 0.000 1.037 106 T CA 1.561 63.686 62.100 0.042 0.000 1.159 106 T CB -0.074 68.824 68.868 0.050 0.000 0.859 106 T HN 0.361 nan 8.240 nan 0.000 0.449 107 K N 0.844 121.263 120.400 0.031 0.000 2.439 107 K HA 0.119 4.413 4.320 -0.042 0.000 0.197 107 K C 1.352 177.968 176.600 0.027 0.000 1.041 107 K CA 0.250 56.553 56.287 0.027 0.000 0.970 107 K CB -0.336 32.180 32.500 0.027 0.000 0.773 107 K HN 0.434 nan 8.250 nan 0.000 0.479 108 G N 1.020 109.839 108.800 0.032 0.000 2.531 108 G HA2 0.162 4.096 3.960 -0.042 0.000 0.281 108 G HA3 0.162 4.096 3.960 -0.042 0.000 0.281 108 G C 0.004 174.917 174.900 0.021 0.000 1.382 108 G CA -0.470 44.652 45.100 0.036 0.000 1.045 108 G HN 0.099 nan 8.290 nan 0.000 0.533 109 N N -0.514 118.194 118.700 0.014 0.000 2.545 109 N HA 0.237 4.951 4.740 -0.042 0.000 0.283 109 N C -0.788 174.710 175.510 -0.020 0.000 1.596 109 N CA -0.180 52.868 53.050 -0.004 0.000 0.862 109 N CB 1.266 39.746 38.487 -0.011 0.000 1.422 109 N HN 0.266 nan 8.380 nan 0.000 0.489 110 S N -0.066 115.629 115.700 -0.010 0.000 2.671 110 S HA 0.826 5.271 4.470 -0.042 0.000 0.299 110 S C -0.393 174.198 174.600 -0.015 0.000 1.116 110 S CA -0.684 57.498 58.200 -0.030 0.000 0.912 110 S CB 2.470 65.648 63.200 -0.037 0.000 1.130 110 S HN 0.214 nan 8.310 nan 0.000 0.501 111 A N 2.696 125.498 122.820 -0.030 0.000 3.082 111 A HA 0.567 4.862 4.320 -0.042 0.000 0.328 111 A C -2.961 174.598 177.584 -0.042 0.000 1.089 111 A CA -1.435 50.590 52.037 -0.020 0.000 0.802 111 A CB 0.172 19.168 19.000 -0.006 0.000 1.138 111 A HN 0.449 nan 8.150 nan 0.000 0.474 112 P HA 0.238 nan 4.420 nan 0.000 0.271 112 P C -0.243 177.005 177.300 -0.088 0.000 1.218 112 P CA 0.065 63.073 63.100 -0.153 0.000 0.780 112 P CB 1.029 32.502 31.700 -0.378 0.000 0.901 113 L N 3.073 124.248 121.223 -0.079 0.000 2.349 113 L HA 0.301 4.615 4.340 -0.042 0.000 0.275 113 L C 0.984 177.912 176.870 0.095 0.000 1.115 113 L CA -0.789 54.051 54.840 -0.001 0.000 0.820 113 L CB 0.305 42.315 42.059 -0.081 0.000 1.135 113 L HN 0.266 nan 8.230 nan 0.000 0.445 114 I N 4.676 125.354 120.570 0.180 0.000 2.452 114 I HA 0.124 4.269 4.170 -0.042 0.000 0.287 114 I C 0.019 176.278 176.117 0.237 0.000 1.079 114 I CA 0.201 61.654 61.300 0.255 0.000 1.387 114 I CB 0.449 38.613 38.000 0.272 0.000 1.404 114 I HN 0.454 nan 8.210 nan 0.000 0.522 115 I N 4.760 125.470 120.570 0.233 0.000 3.279 115 I HA 0.733 4.878 4.170 -0.042 0.000 0.315 115 I C -0.594 175.625 176.117 0.171 0.000 1.187 115 I CA -0.796 60.600 61.300 0.159 0.000 0.953 115 I CB 2.049 40.077 38.000 0.045 0.000 1.279 115 I HN 0.425 nan 8.210 nan 0.000 0.465 116 R N -0.054 120.522 120.500 0.128 0.000 2.762 116 R HA 0.419 4.733 4.340 -0.042 0.000 0.271 116 R C -1.174 175.203 176.300 0.129 0.000 1.038 116 R CA -0.947 55.215 56.100 0.104 0.000 0.906 116 R CB 1.540 31.910 30.300 0.117 0.000 1.259 116 R HN 0.803 nan 8.270 nan 0.000 0.457 117 E N 0.293 120.586 120.200 0.155 0.000 2.252 117 E HA -0.158 4.167 4.350 -0.042 0.000 0.218 117 E C -2.456 174.339 176.600 0.324 0.000 1.253 117 E CA 0.447 57.021 56.400 0.289 0.000 0.705 117 E CB -1.096 28.782 29.700 0.298 0.000 1.172 117 E HN 0.253 nan 8.360 nan 0.000 0.369 118 P HA 0.328 nan 4.420 nan 0.000 0.272 118 P C -0.232 177.117 177.300 0.082 0.000 1.240 118 P CA -0.059 63.159 63.100 0.196 0.000 0.791 118 P CB 0.443 32.341 31.700 0.330 0.000 0.978 119 F N -2.007 117.763 119.950 -0.300 0.000 2.740 119 F HA 0.569 5.075 4.527 -0.036 0.000 0.312 119 F C -1.946 173.636 175.800 -0.363 0.000 1.121 119 F CA -1.200 56.179 58.000 -1.036 0.000 0.977 119 F CB 0.163 38.677 39.000 -0.810 0.000 1.265 119 F HN 0.035 nan 8.300 nan 0.000 0.443 120 I N 2.767 123.097 120.570 -0.400 0.000 2.493 120 I HA 0.851 4.996 4.170 -0.042 0.000 0.298 120 I C -0.274 175.895 176.117 0.087 0.000 0.998 120 I CA -1.011 60.115 61.300 -0.290 0.000 1.137 120 I CB 1.930 39.388 38.000 -0.904 0.000 1.310 120 I HN 0.975 nan 8.210 nan 0.000 0.445 121 A N 4.814 127.847 122.820 0.355 0.000 2.422 121 A HA 0.783 5.078 4.320 -0.042 0.000 0.302 121 A C -1.252 176.708 177.584 0.626 0.000 1.041 121 A CA -0.432 51.943 52.037 0.563 0.000 0.708 121 A CB 1.329 20.783 19.000 0.758 0.000 1.257 121 A HN 0.757 nan 8.150 nan 0.000 0.414 122 c N 1.031 119.917 118.600 0.478 0.000 2.493 122 c HA 0.927 5.472 4.570 -0.042 0.000 0.326 122 c C 1.089 175.239 174.090 0.100 0.000 1.200 122 c CA -0.035 56.516 56.329 0.371 0.000 1.739 122 c CB 1.342 44.025 42.510 0.288 0.000 2.300 122 c HN 1.173 nan 8.230 nan 0.000 0.500 123 G N 1.361 110.112 108.800 -0.082 0.000 2.887 123 G HA2 0.594 4.528 3.960 -0.042 0.000 0.277 123 G HA3 0.594 4.528 3.960 -0.042 0.000 0.277 123 G C -2.085 172.643 174.900 -0.287 0.000 1.346 123 G CA -0.688 44.105 45.100 -0.511 0.000 1.058 123 G HN 0.415 nan 8.290 nan 0.000 0.535 124 P HA 0.015 nan 4.420 nan 0.000 0.222 124 P C 1.071 178.320 177.300 -0.085 0.000 1.147 124 P CA 1.346 64.358 63.100 -0.146 0.000 0.790 124 P CB 0.168 31.794 31.700 -0.122 0.000 0.780 125 K N -2.415 117.930 120.400 -0.091 0.000 2.425 125 K HA 0.281 4.575 4.320 -0.042 0.000 0.201 125 K C 0.721 177.336 176.600 0.024 0.000 1.128 125 K CA -0.122 56.153 56.287 -0.021 0.000 1.000 125 K CB 0.935 33.429 32.500 -0.010 0.000 0.961 125 K HN -0.044 nan 8.250 nan 0.000 0.555 126 E N 0.470 120.705 120.200 0.057 0.000 2.356 126 E HA 0.345 4.669 4.350 -0.042 0.000 0.275 126 E C -1.554 175.165 176.600 0.198 0.000 0.904 126 E CA -0.959 55.514 56.400 0.122 0.000 0.757 126 E CB 2.378 32.178 29.700 0.167 0.000 1.232 126 E HN 0.156 nan 8.360 nan 0.000 0.442 127 c N 3.236 121.925 118.600 0.149 0.000 2.298 127 c HA 0.475 5.020 4.570 -0.042 0.000 0.323 127 c C -0.224 173.884 174.090 0.030 0.000 1.284 127 c CA -0.691 55.738 56.329 0.166 0.000 1.577 127 c CB 0.346 42.939 42.510 0.138 0.000 2.249 127 c HN 0.519 nan 8.230 nan 0.000 0.497 128 K N 1.711 122.083 120.400 -0.046 0.000 2.159 128 K HA 0.315 4.609 4.320 -0.042 0.000 0.266 128 K C -0.359 175.929 176.600 -0.520 0.000 0.975 128 K CA -0.332 55.679 56.287 -0.459 0.000 0.865 128 K CB 1.093 32.983 32.500 -1.017 0.000 1.087 128 K HN 0.804 nan 8.250 nan 0.000 0.446 129 H N 3.970 122.656 119.070 -0.640 0.000 2.641 129 H HA 0.217 4.746 4.556 -0.045 0.000 0.295 129 H C -1.070 173.860 175.328 -0.664 0.000 1.070 129 H CA -0.755 54.988 56.048 -0.509 0.000 1.257 129 H CB 0.282 29.866 29.762 -0.298 0.000 1.393 129 H HN 0.339 nan 8.280 nan 0.000 0.464 130 F N 3.017 122.617 119.950 -0.583 0.000 2.399 130 F HA 0.610 5.117 4.527 -0.033 0.000 0.328 130 F C 0.348 175.724 175.800 -0.708 0.000 1.084 130 F CA -0.273 57.238 58.000 -0.815 0.000 1.053 130 F CB 1.770 39.893 39.000 -1.462 0.000 1.209 130 F HN 0.588 nan 8.300 nan 0.000 0.502 131 A N 1.703 124.370 122.820 -0.255 0.000 2.609 131 A HA 0.756 5.051 4.320 -0.042 0.000 0.291 131 A C -1.796 175.780 177.584 -0.013 0.000 1.096 131 A CA -0.807 51.160 52.037 -0.116 0.000 0.684 131 A CB 1.237 20.124 19.000 -0.190 0.000 1.282 131 A HN 0.689 nan 8.150 nan 0.000 0.412 132 L N 1.659 122.914 121.223 0.054 0.000 2.255 132 L HA 0.424 4.738 4.340 -0.042 0.000 0.289 132 L C 0.519 177.373 176.870 -0.028 0.000 1.046 132 L CA -0.275 54.586 54.840 0.034 0.000 0.816 132 L CB 1.276 43.385 42.059 0.084 0.000 1.197 132 L HN 0.773 nan 8.230 nan 0.000 0.427 133 T N 0.962 115.477 114.554 -0.065 0.000 2.909 133 T HA 0.177 4.501 4.350 -0.042 0.000 0.289 133 T C 0.939 175.640 174.700 0.001 0.000 1.005 133 T CA -0.309 61.764 62.100 -0.046 0.000 1.084 133 T CB 0.490 69.266 68.868 -0.154 0.000 0.975 133 T HN 0.490 nan 8.240 nan 0.000 0.509 134 H N 3.530 122.705 119.070 0.175 0.000 2.536 134 H HA 0.048 4.578 4.556 -0.043 0.000 0.276 134 H C -0.111 175.400 175.328 0.305 0.000 1.019 134 H CA 0.129 56.320 56.048 0.237 0.000 1.159 134 H CB -0.149 29.746 29.762 0.221 0.000 1.373 134 H HN 0.818 nan 8.280 nan 0.000 0.584 135 Y N -0.329 120.098 120.300 0.213 0.000 3.689 135 Y HA -0.254 4.272 4.550 -0.039 0.000 0.221 135 Y C -0.012 175.961 175.900 0.121 0.000 1.247 135 Y CA 0.292 58.494 58.100 0.171 0.000 1.671 135 Y CB -1.414 37.103 38.460 0.095 0.000 1.521 135 Y HN 0.390 nan 8.280 nan 0.000 0.632 136 A N -0.398 122.601 122.820 0.299 0.000 2.515 136 A HA 1.018 5.313 4.320 -0.042 0.000 0.296 136 A C -0.713 177.014 177.584 0.239 0.000 1.094 136 A CA -0.146 52.067 52.037 0.292 0.000 0.718 136 A CB 1.469 20.688 19.000 0.365 0.000 1.307 136 A HN 1.123 nan 8.150 nan 0.000 0.408 137 A N 0.030 122.987 122.820 0.229 0.000 2.435 137 A HA 0.820 5.115 4.320 -0.042 0.000 0.296 137 A C -0.832 176.860 177.584 0.179 0.000 1.147 137 A CA -0.548 51.586 52.037 0.160 0.000 0.775 137 A CB 1.539 20.599 19.000 0.099 0.000 1.340 137 A HN 0.841 nan 8.150 nan 0.000 0.427 138 Q N 1.003 120.843 119.800 0.066 0.000 2.325 138 Q HA 0.475 4.789 4.340 -0.042 0.000 0.270 138 Q C -2.740 173.242 176.000 -0.030 0.000 1.020 138 Q CA -2.093 53.686 55.803 -0.040 0.000 0.785 138 Q CB 2.392 30.851 28.738 -0.465 0.000 1.259 138 Q HN 0.548 nan 8.270 nan 0.000 0.452 139 P HA 0.434 nan 4.420 nan 0.000 0.281 139 P C -0.613 176.736 177.300 0.081 0.000 1.249 139 P CA 0.078 63.241 63.100 0.105 0.000 0.810 139 P CB 1.828 33.569 31.700 0.069 0.000 1.008 140 G N -0.267 108.533 108.800 -0.000 0.000 2.664 140 G HA2 0.521 4.455 3.960 -0.042 0.000 0.303 140 G HA3 0.521 4.455 3.960 -0.042 0.000 0.303 140 G C -0.346 174.210 174.900 -0.574 0.000 1.243 140 G CA -0.134 44.865 45.100 -0.170 0.000 0.826 140 G HN 0.484 nan 8.290 nan 0.000 0.498 141 G N -1.571 106.913 108.800 -0.527 0.000 3.651 141 G HA2 0.372 4.307 3.960 -0.042 0.000 0.267 141 G HA3 0.372 4.307 3.960 -0.042 0.000 0.267 141 G C -0.375 174.087 174.900 -0.731 0.000 1.009 141 G CA 0.120 44.804 45.100 -0.694 0.000 0.866 141 G HN 0.332 nan 8.290 nan 0.000 0.488 142 Y N 0.448 120.638 120.300 -0.183 0.000 2.699 142 Y HA 0.352 4.877 4.550 -0.043 0.000 0.282 142 Y C 1.134 177.126 175.900 0.152 0.000 1.058 142 Y CA -1.299 56.802 58.100 0.002 0.000 1.194 142 Y CB 0.083 38.582 38.460 0.064 0.000 1.193 142 Y HN 0.092 nan 8.280 nan 0.000 0.562 143 Y N -0.521 119.873 120.300 0.157 0.000 2.293 143 Y HA -0.167 4.356 4.550 -0.044 0.000 0.291 143 Y C 1.221 177.178 175.900 0.095 0.000 1.137 143 Y CA 0.003 58.194 58.100 0.150 0.000 1.202 143 Y CB -0.621 37.937 38.460 0.164 0.000 0.990 143 Y HN 0.223 nan 8.280 nan 0.000 0.537 144 N N 0.459 119.296 118.700 0.228 0.000 2.434 144 N HA 0.258 4.973 4.740 -0.042 0.000 0.268 144 N C 0.930 176.501 175.510 0.101 0.000 1.256 144 N CA 1.324 54.452 53.050 0.131 0.000 0.914 144 N CB 0.199 38.742 38.487 0.092 0.000 1.088 144 N HN 0.500 nan 8.380 nan 0.000 0.478 145 G N 1.801 110.623 108.800 0.036 0.000 2.184 145 G HA2 -0.271 3.663 3.960 -0.042 0.000 0.206 145 G HA3 -0.271 3.663 3.960 -0.042 0.000 0.206 145 G C 0.791 175.597 174.900 -0.158 0.000 0.995 145 G CA 0.436 45.534 45.100 -0.003 0.000 0.651 145 G HN 0.727 nan 8.290 nan 0.000 0.511 146 T N -2.177 112.239 114.554 -0.230 0.000 3.100 146 T HA 0.271 4.596 4.350 -0.042 0.000 0.253 146 T C 1.783 176.240 174.700 -0.406 0.000 1.118 146 T CA 0.921 62.643 62.100 -0.630 0.000 1.058 146 T CB 0.054 68.812 68.868 -0.185 0.000 0.953 146 T HN 0.325 nan 8.240 nan 0.000 0.515 147 R N 0.738 121.076 120.500 -0.270 0.000 2.300 147 R HA 0.268 4.583 4.340 -0.042 0.000 0.199 147 R C 1.481 177.671 176.300 -0.183 0.000 0.920 147 R CA 0.145 56.012 56.100 -0.389 0.000 1.046 147 R CB 0.004 30.076 30.300 -0.380 0.000 0.984 147 R HN 0.524 nan 8.270 nan 0.000 0.493 148 G N -0.074 108.677 108.800 -0.082 0.000 2.553 148 G HA2 0.000 3.935 3.960 -0.042 0.000 0.278 148 G HA3 0.000 3.935 3.960 -0.042 0.000 0.278 148 G C -0.083 174.904 174.900 0.146 0.000 1.349 148 G CA -0.278 44.836 45.100 0.023 0.000 1.037 148 G HN 0.003 nan 8.290 nan 0.000 0.508 149 D N -1.075 119.391 120.400 0.111 0.000 3.208 149 D HA 0.085 4.700 4.640 -0.042 0.000 0.281 149 D C 0.653 176.988 176.300 0.058 0.000 1.328 149 D CA 0.288 54.362 54.000 0.123 0.000 1.102 149 D CB 0.551 41.383 40.800 0.054 0.000 1.267 149 D HN 0.246 nan 8.370 nan 0.000 0.405 150 R N 1.680 122.079 120.500 -0.169 0.000 2.215 150 R HA 0.417 4.732 4.340 -0.042 0.000 0.337 150 R C -0.467 175.739 176.300 -0.155 0.000 1.010 150 R CA -0.359 55.470 56.100 -0.452 0.000 0.871 150 R CB 0.615 30.087 30.300 -1.380 0.000 1.134 150 R HN 0.214 nan 8.270 nan 0.000 0.477 151 N N -0.279 118.487 118.700 0.110 0.000 2.761 151 N HA 0.227 4.942 4.740 -0.042 0.000 0.283 151 N C -0.241 175.430 175.510 0.270 0.000 1.377 151 N CA -1.168 51.981 53.050 0.165 0.000 0.791 151 N CB 1.139 39.731 38.487 0.176 0.000 1.540 151 N HN 0.092 nan 8.380 nan 0.000 0.539 152 K N -0.469 120.050 120.400 0.198 0.000 2.525 152 K HA 0.243 4.537 4.320 -0.042 0.000 0.192 152 K C 0.579 177.288 176.600 0.182 0.000 1.029 152 K CA 0.525 56.920 56.287 0.179 0.000 1.029 152 K CB -0.254 32.314 32.500 0.113 0.000 0.814 152 K HN 0.445 nan 8.250 nan 0.000 0.503 153 L N -0.379 120.975 121.223 0.218 0.000 2.575 153 L HA 0.139 4.453 4.340 -0.042 0.000 0.228 153 L C 0.740 177.913 176.870 0.505 0.000 1.075 153 L CA -0.348 54.647 54.840 0.258 0.000 0.867 153 L CB 0.259 42.409 42.059 0.151 0.000 1.097 153 L HN -0.035 nan 8.230 nan 0.000 0.485 154 R N 0.338 121.064 120.500 0.375 0.000 2.537 154 R HA 0.007 4.322 4.340 -0.042 0.000 0.281 154 R C -1.011 175.497 176.300 0.347 0.000 0.988 154 R CA 0.710 56.990 56.100 0.301 0.000 1.077 154 R CB -0.005 30.419 30.300 0.208 0.000 0.932 154 R HN 0.061 nan 8.270 nan 0.000 0.409 155 H N 1.878 121.024 119.070 0.127 0.000 2.851 155 H HA 0.318 4.848 4.556 -0.042 0.000 0.372 155 H C -1.231 174.086 175.328 -0.019 0.000 1.158 155 H CA -0.828 55.277 56.048 0.095 0.000 1.159 155 H CB 1.383 31.256 29.762 0.184 0.000 1.757 155 H HN 0.373 nan 8.280 nan 0.000 0.546 156 L N 4.051 125.319 121.223 0.076 0.000 2.360 156 L HA 0.375 4.689 4.340 -0.042 0.000 0.276 156 L C -0.796 176.093 176.870 0.032 0.000 1.121 156 L CA -0.068 54.816 54.840 0.075 0.000 0.845 156 L CB -0.564 41.559 42.059 0.107 0.000 1.143 156 L HN 0.595 nan 8.230 nan 0.000 0.452 157 I N 2.079 122.606 120.570 -0.071 0.000 2.934 157 I HA 0.938 5.082 4.170 -0.042 0.000 0.306 157 I C -0.474 175.556 176.117 -0.146 0.000 1.110 157 I CA -0.470 60.658 61.300 -0.286 0.000 1.019 157 I CB 2.245 39.838 38.000 -0.678 0.000 1.227 157 I HN 0.598 nan 8.210 nan 0.000 0.434 158 S N 2.709 118.234 115.700 -0.292 0.000 2.556 158 S HA 0.929 5.374 4.470 -0.042 0.000 0.271 158 S C -0.785 173.570 174.600 -0.409 0.000 1.135 158 S CA -0.248 57.690 58.200 -0.437 0.000 0.858 158 S CB 1.580 64.464 63.200 -0.527 0.000 1.114 158 S HN 1.747 nan 8.310 nan 0.000 0.468 159 V N -0.627 119.038 119.914 -0.414 0.000 3.102 159 V HA 0.685 4.779 4.120 -0.042 0.000 0.312 159 V C -0.239 175.689 176.094 -0.276 0.000 1.135 159 V CA -1.343 60.785 62.300 -0.286 0.000 1.022 159 V CB 1.516 33.218 31.823 -0.202 0.000 1.056 159 V HN 1.207 nan 8.190 nan 0.000 0.436 160 K N 1.647 121.935 120.400 -0.188 0.000 2.447 160 K HA 0.239 4.533 4.320 -0.042 0.000 0.281 160 K C -0.312 176.231 176.600 -0.095 0.000 1.031 160 K CA -0.489 55.716 56.287 -0.138 0.000 1.019 160 K CB 0.657 33.105 32.500 -0.086 0.000 0.918 160 K HN 0.762 nan 8.250 nan 0.000 0.476 161 L N 4.918 126.090 121.223 -0.084 0.000 2.559 161 L HA 0.085 4.399 4.340 -0.042 0.000 0.274 161 L C 1.039 177.889 176.870 -0.033 0.000 1.205 161 L CA 2.172 56.978 54.840 -0.057 0.000 0.907 161 L CB 0.304 42.325 42.059 -0.063 0.000 1.153 161 L HN 1.000 nan 8.230 nan 0.000 0.490 162 G N 2.705 111.491 108.800 -0.024 0.000 2.238 162 G HA2 -0.183 3.752 3.960 -0.042 0.000 0.217 162 G HA3 -0.183 3.752 3.960 -0.042 0.000 0.217 162 G C 0.208 175.104 174.900 -0.007 0.000 0.996 162 G CA -0.112 44.981 45.100 -0.011 0.000 0.632 162 G HN 0.560 nan 8.290 nan 0.000 0.503 163 K N 1.060 121.450 120.400 -0.017 0.000 2.130 163 K HA 0.559 4.853 4.320 -0.042 0.000 0.268 163 K C 0.476 177.070 176.600 -0.010 0.000 0.983 163 K CA -0.870 55.398 56.287 -0.031 0.000 0.893 163 K CB 1.560 34.022 32.500 -0.063 0.000 1.066 163 K HN 0.148 nan 8.250 nan 0.000 0.450 164 I N 4.886 125.443 120.570 -0.022 0.000 2.517 164 I HA 0.043 4.187 4.170 -0.042 0.000 0.285 164 I C -1.887 174.193 176.117 -0.063 0.000 1.106 164 I CA -2.453 58.843 61.300 -0.006 0.000 1.402 164 I CB 0.158 38.150 38.000 -0.013 0.000 1.399 164 I HN 0.144 nan 8.210 nan 0.000 0.535 165 P HA 0.138 nan 4.420 nan 0.000 0.268 165 P C -0.118 177.098 177.300 -0.140 0.000 1.541 165 P CA -0.136 62.872 63.100 -0.152 0.000 1.093 165 P CB -0.132 31.428 31.700 -0.234 0.000 1.551 166 T N -1.411 113.073 114.554 -0.116 0.000 2.889 166 T HA 0.301 4.626 4.350 -0.042 0.000 0.278 166 T C 1.377 176.039 174.700 -0.064 0.000 0.995 166 T CA -0.663 61.382 62.100 -0.091 0.000 0.966 166 T CB 0.231 69.048 68.868 -0.086 0.000 1.237 166 T HN -0.078 nan 8.240 nan 0.000 0.591 167 V N 1.069 120.967 119.914 -0.026 0.000 2.295 167 V HA -0.115 3.979 4.120 -0.042 0.000 0.246 167 V C 2.751 178.860 176.094 0.024 0.000 1.049 167 V CA 1.969 64.285 62.300 0.027 0.000 1.024 167 V CB -0.925 30.911 31.823 0.021 0.000 0.648 167 V HN 0.884 nan 8.190 nan 0.000 0.447 168 E N -0.226 119.962 120.200 -0.021 0.000 2.158 168 E HA -0.131 4.193 4.350 -0.042 0.000 0.191 168 E C 2.018 178.589 176.600 -0.048 0.000 0.982 168 E CA 0.787 57.167 56.400 -0.034 0.000 0.823 168 E CB -0.168 29.505 29.700 -0.045 0.000 0.766 168 E HN 0.502 nan 8.360 nan 0.000 0.468 169 N N 0.817 119.477 118.700 -0.068 0.000 2.216 169 N HA -0.037 4.678 4.740 -0.042 0.000 0.183 169 N C 0.450 175.893 175.510 -0.111 0.000 1.017 169 N CA 0.444 53.441 53.050 -0.089 0.000 0.861 169 N CB -0.031 38.395 38.487 -0.101 0.000 0.986 169 N HN -0.083 nan 8.380 nan 0.000 0.428 170 S N 0.489 116.116 115.700 -0.121 0.000 2.573 170 S HA 0.162 4.607 4.470 -0.042 0.000 0.277 170 S C 0.384 174.906 174.600 -0.131 0.000 1.346 170 S CA -0.318 57.767 58.200 -0.191 0.000 1.034 170 S CB 1.126 64.151 63.200 -0.292 0.000 0.879 170 S HN 0.209 nan 8.310 nan 0.000 0.528 171 I N 1.563 121.982 120.570 -0.252 0.000 2.474 171 I HA 0.477 4.621 4.170 -0.042 0.000 0.294 171 I C -1.413 174.496 176.117 -0.348 0.000 1.005 171 I CA -1.033 60.129 61.300 -0.230 0.000 1.113 171 I CB 0.811 38.603 38.000 -0.347 0.000 1.289 171 I HN 0.496 nan 8.210 nan 0.000 0.436 172 F N 6.647 126.374 119.950 -0.370 0.000 2.404 172 F HA 0.318 4.813 4.527 -0.054 0.000 0.358 172 F C 1.271 176.917 175.800 -0.257 0.000 1.120 172 F CA -0.423 57.422 58.000 -0.257 0.000 1.144 172 F CB 0.656 39.562 39.000 -0.158 0.000 1.133 172 F HN 0.562 nan 8.300 nan 0.000 0.495 173 H N 3.711 122.800 119.070 0.032 0.000 2.329 173 H HA 0.170 4.703 4.556 -0.039 0.000 0.306 173 H C 0.457 175.828 175.328 0.071 0.000 1.062 173 H CA 1.327 57.311 56.048 -0.106 0.000 1.364 173 H CB 0.427 29.989 29.762 -0.332 0.000 1.409 173 H HN 0.569 nan 8.280 nan 0.000 0.519 174 M N -1.585 118.169 119.600 0.256 0.000 2.694 174 M HA 0.580 5.035 4.480 -0.042 0.000 0.276 174 M C -1.590 174.593 176.300 -0.195 0.000 1.167 174 M CA -0.965 54.442 55.300 0.178 0.000 0.849 174 M CB 2.258 34.998 32.600 0.233 0.000 1.705 174 M HN -0.065 nan 8.290 nan 0.000 0.504 175 A N 1.695 124.230 122.820 -0.474 0.000 2.488 175 A HA 0.747 5.041 4.320 -0.042 0.000 0.249 175 A C 0.017 177.383 177.584 -0.363 0.000 1.083 175 A CA 0.462 52.025 52.037 -0.791 0.000 0.768 175 A CB -0.443 18.302 19.000 -0.425 0.000 1.017 175 A HN 1.806 nan 8.150 nan 0.000 0.496 176 A N 2.511 125.161 122.820 -0.283 0.000 2.577 176 A HA 0.586 4.880 4.320 -0.042 0.000 0.297 176 A C -0.217 177.307 177.584 -0.099 0.000 1.060 176 A CA -0.320 51.563 52.037 -0.256 0.000 0.697 176 A CB 0.536 19.444 19.000 -0.153 0.000 1.281 176 A HN 1.504 nan 8.150 nan 0.000 0.402 177 W N 1.223 122.528 121.300 0.007 0.000 2.991 177 W HA 0.559 5.193 4.660 -0.043 0.000 0.391 177 W C -0.027 176.515 176.519 0.037 0.000 1.054 177 W CA 0.240 57.596 57.345 0.018 0.000 1.856 177 W CB 0.172 29.648 29.460 0.028 0.000 1.132 177 W HN 0.857 nan 8.180 nan 0.000 0.601 178 S N 0.381 116.149 115.700 0.113 0.000 2.543 178 S HA 0.705 5.149 4.470 -0.042 0.000 0.273 178 S C -0.666 173.929 174.600 -0.008 0.000 1.152 178 S CA 0.030 58.306 58.200 0.128 0.000 0.910 178 S CB 1.351 64.662 63.200 0.186 0.000 1.105 178 S HN 0.327 nan 8.310 nan 0.000 0.465 179 G N 1.124 109.930 108.800 0.010 0.000 2.684 179 G HA2 0.790 4.725 3.960 -0.042 0.000 0.290 179 G HA3 0.790 4.725 3.960 -0.042 0.000 0.290 179 G C -1.214 173.570 174.900 -0.194 0.000 1.425 179 G CA -0.252 44.836 45.100 -0.021 0.000 0.822 179 G HN 1.067 nan 8.290 nan 0.000 0.482 180 S N -1.871 113.726 115.700 -0.171 0.000 2.615 180 S HA 0.905 5.349 4.470 -0.042 0.000 0.268 180 S C -1.150 173.377 174.600 -0.122 0.000 1.146 180 S CA 0.450 58.430 58.200 -0.367 0.000 0.818 180 S CB 1.360 64.380 63.200 -0.299 0.000 1.111 180 S HN 2.375 nan 8.310 nan 0.000 0.465 181 A N 0.423 123.183 122.820 -0.100 0.000 2.601 181 A HA 0.876 5.170 4.320 -0.042 0.000 0.291 181 A C -1.018 176.610 177.584 0.074 0.000 1.075 181 A CA -0.164 51.797 52.037 -0.127 0.000 0.671 181 A CB 0.600 19.221 19.000 -0.632 0.000 1.277 181 A HN 2.238 nan 8.150 nan 0.000 0.417 182 c N -0.850 117.831 118.600 0.135 0.000 3.283 182 c HA 0.760 5.305 4.570 -0.042 0.000 0.359 182 c C -0.764 173.268 174.090 -0.096 0.000 1.160 182 c CA -0.770 55.635 56.329 0.127 0.000 1.232 182 c CB 0.219 42.771 42.510 0.070 0.000 1.571 182 c HN 1.271 nan 8.230 nan 0.000 0.522 183 H N 0.842 119.632 119.070 -0.468 0.000 2.467 183 H HA 0.551 5.080 4.556 -0.044 0.000 0.331 183 H C 0.558 175.729 175.328 -0.261 0.000 1.120 183 H CA 0.513 56.144 56.048 -0.694 0.000 1.270 183 H CB 1.391 30.483 29.762 -1.118 0.000 1.466 183 H HN 0.842 nan 8.280 nan 0.000 0.504 184 D N 1.970 122.242 120.400 -0.214 0.000 2.395 184 D HA 0.173 4.787 4.640 -0.042 0.000 0.213 184 D C 1.448 177.892 176.300 0.240 0.000 1.110 184 D CA 0.501 54.542 54.000 0.069 0.000 0.835 184 D CB 0.545 41.433 40.800 0.147 0.000 0.965 184 D HN 0.827 nan 8.370 nan 0.000 0.505 185 G N 0.879 109.865 108.800 0.311 0.000 2.345 185 G HA2 -0.330 3.604 3.960 -0.042 0.000 0.218 185 G HA3 -0.330 3.604 3.960 -0.042 0.000 0.218 185 G C 1.201 176.193 174.900 0.153 0.000 1.058 185 G CA 0.245 45.488 45.100 0.238 0.000 0.632 185 G HN 0.380 nan 8.290 nan 0.000 0.508 186 K N 0.077 120.464 120.400 -0.023 0.000 2.329 186 K HA 0.426 4.721 4.320 -0.042 0.000 0.198 186 K C 0.655 177.100 176.600 -0.258 0.000 1.085 186 K CA 0.998 57.204 56.287 -0.135 0.000 0.961 186 K CB 0.740 33.080 32.500 -0.266 0.000 0.971 186 K HN 0.349 nan 8.250 nan 0.000 0.502 187 E N -0.819 119.025 120.200 -0.593 0.000 2.423 187 E HA 0.180 4.505 4.350 -0.042 0.000 0.280 187 E C -1.937 174.059 176.600 -1.006 0.000 1.030 187 E CA -0.716 55.227 56.400 -0.761 0.000 0.812 187 E CB 0.601 29.828 29.700 -0.789 0.000 1.313 187 E HN -0.006 nan 8.360 nan 0.000 0.456 188 W N 1.650 122.552 121.300 -0.664 0.000 2.304 188 W HA 0.382 5.021 4.660 -0.034 0.000 0.313 188 W C -0.049 176.065 176.519 -0.674 0.000 1.323 188 W CA -0.081 56.899 57.345 -0.609 0.000 1.223 188 W CB 1.417 30.523 29.460 -0.591 0.000 1.237 188 W HN 0.188 nan 8.180 nan 0.000 0.535 189 T N 4.173 118.592 114.554 -0.224 0.000 2.767 189 T HA 0.338 4.662 4.350 -0.042 0.000 0.288 189 T C -1.067 173.443 174.700 -0.317 0.000 0.963 189 T CA -0.354 61.684 62.100 -0.104 0.000 1.019 189 T CB 0.247 69.149 68.868 0.057 0.000 0.923 189 T HN 0.065 nan 8.240 nan 0.000 0.468 190 Y N 2.315 122.634 120.300 0.031 0.000 2.341 190 Y HA 0.644 5.168 4.550 -0.043 0.000 0.338 190 Y C -0.129 175.733 175.900 -0.065 0.000 0.965 190 Y CA -1.258 56.788 58.100 -0.089 0.000 1.108 190 Y CB 0.849 39.192 38.460 -0.195 0.000 1.180 190 Y HN 0.442 nan 8.280 nan 0.000 0.458 191 I N 2.335 122.935 120.570 0.051 0.000 2.474 191 I HA 0.784 4.928 4.170 -0.042 0.000 0.294 191 I C 0.115 176.221 176.117 -0.018 0.000 1.005 191 I CA -0.323 60.977 61.300 -0.000 0.000 1.113 191 I CB 2.221 40.188 38.000 -0.054 0.000 1.289 191 I HN 0.778 nan 8.210 nan 0.000 0.436 192 G N 4.831 113.605 108.800 -0.044 0.000 2.684 192 G HA2 0.561 4.496 3.960 -0.042 0.000 0.289 192 G HA3 0.561 4.496 3.960 -0.042 0.000 0.289 192 G C -1.703 173.075 174.900 -0.203 0.000 1.416 192 G CA -0.409 44.630 45.100 -0.101 0.000 1.235 192 G HN 0.315 nan 8.290 nan 0.000 0.576 193 V N 3.581 123.293 119.914 -0.337 0.000 2.394 193 V HA 0.625 4.720 4.120 -0.042 0.000 0.282 193 V C -0.321 175.105 176.094 -1.113 0.000 1.031 193 V CA -0.420 61.544 62.300 -0.561 0.000 0.881 193 V CB 1.228 32.731 31.823 -0.534 0.000 0.982 193 V HN 0.962 nan 8.190 nan 0.000 0.451 194 D N 2.899 122.750 120.400 -0.915 0.000 2.867 194 D HA 0.805 5.419 4.640 -0.042 0.000 0.308 194 D C 0.049 176.189 176.300 -0.266 0.000 1.202 194 D CA 0.030 53.400 54.000 -1.051 0.000 1.035 194 D CB 1.678 42.146 40.800 -0.553 0.000 1.427 194 D HN 1.100 nan 8.370 nan 0.000 0.570 195 G N -0.863 108.035 108.800 0.164 0.000 2.462 195 G HA2 0.146 4.081 3.960 -0.042 0.000 0.685 195 G HA3 0.146 4.081 3.960 -0.042 0.000 0.685 195 G C -2.949 172.178 174.900 0.378 0.000 1.295 195 G CA -0.486 44.752 45.100 0.231 0.000 0.941 195 G HN 0.662 nan 8.290 nan 0.000 0.554 196 P HA 0.273 nan 4.420 nan 0.000 0.272 196 P C 0.728 178.129 177.300 0.169 0.000 1.230 196 P CA -0.033 63.165 63.100 0.164 0.000 0.788 196 P CB 0.860 32.620 31.700 0.101 0.000 0.949 197 E N 0.823 121.061 120.200 0.064 0.000 2.118 197 E HA -0.212 4.112 4.350 -0.042 0.000 0.195 197 E C 1.271 177.898 176.600 0.046 0.000 0.992 197 E CA 1.746 58.151 56.400 0.008 0.000 0.804 197 E CB -0.280 29.384 29.700 -0.060 0.000 0.741 197 E HN 0.657 nan 8.360 nan 0.000 0.458 198 N N -0.772 117.956 118.700 0.047 0.000 2.270 198 N HA -0.019 4.695 4.740 -0.042 0.000 0.198 198 N C 0.432 175.972 175.510 0.050 0.000 1.117 198 N CA 0.032 53.103 53.050 0.034 0.000 0.845 198 N CB 0.498 38.998 38.487 0.021 0.000 0.980 198 N HN -0.120 nan 8.380 nan 0.000 0.486 199 N N 0.231 118.982 118.700 0.085 0.000 2.704 199 N HA 0.166 4.880 4.740 -0.042 0.000 0.226 199 N C -0.967 174.624 175.510 0.135 0.000 1.368 199 N CA -0.143 52.965 53.050 0.097 0.000 1.385 199 N CB 0.393 38.928 38.487 0.079 0.000 1.500 199 N HN 0.367 nan 8.380 nan 0.000 0.580 200 A N 0.384 123.310 122.820 0.178 0.000 2.364 200 A HA 0.537 4.831 4.320 -0.042 0.000 0.258 200 A C -0.175 177.463 177.584 0.089 0.000 1.131 200 A CA 0.167 52.330 52.037 0.209 0.000 0.800 200 A CB 0.270 19.504 19.000 0.390 0.000 1.086 200 A HN 0.492 nan 8.150 nan 0.000 0.508 201 L N -0.536 120.674 121.223 -0.022 0.000 2.580 201 L HA 0.523 4.837 4.340 -0.042 0.000 0.266 201 L C -1.082 175.704 176.870 -0.141 0.000 0.955 201 L CA -0.237 54.555 54.840 -0.079 0.000 0.886 201 L CB 1.613 43.619 42.059 -0.088 0.000 1.263 201 L HN 0.733 nan 8.230 nan 0.000 0.406 202 L N 5.051 126.223 121.223 -0.084 0.000 2.305 202 L HA 0.533 4.848 4.340 -0.042 0.000 0.281 202 L C -0.736 176.096 176.870 -0.063 0.000 1.085 202 L CA 0.061 54.853 54.840 -0.080 0.000 0.813 202 L CB 0.380 42.433 42.059 -0.009 0.000 1.157 202 L HN 0.649 nan 8.230 nan 0.000 0.436 203 K N 6.235 126.600 120.400 -0.059 0.000 2.318 203 K HA 0.621 4.916 4.320 -0.042 0.000 0.249 203 K C -1.326 175.299 176.600 0.042 0.000 0.942 203 K CA -0.677 55.610 56.287 0.001 0.000 0.808 203 K CB 2.505 35.016 32.500 0.017 0.000 1.189 203 K HN 0.496 nan 8.250 nan 0.000 0.428 204 I N 1.824 122.443 120.570 0.080 0.000 2.498 204 I HA 0.333 4.478 4.170 -0.042 0.000 0.290 204 I C -0.713 175.475 176.117 0.118 0.000 1.032 204 I CA -0.737 60.611 61.300 0.080 0.000 1.073 204 I CB 2.060 40.082 38.000 0.038 0.000 1.251 204 I HN 0.422 nan 8.210 nan 0.000 0.426 205 K N 5.261 125.730 120.400 0.115 0.000 2.397 205 K HA 0.419 4.713 4.320 -0.042 0.000 0.253 205 K C -1.958 174.772 176.600 0.218 0.000 0.932 205 K CA -0.638 55.676 56.287 0.045 0.000 0.795 205 K CB 1.785 34.212 32.500 -0.122 0.000 1.159 205 K HN 0.502 nan 8.250 nan 0.000 0.424 206 Y N 4.251 124.567 120.300 0.027 0.000 2.345 206 Y HA 0.334 4.861 4.550 -0.038 0.000 0.331 206 Y C 0.656 176.610 175.900 0.090 0.000 0.959 206 Y CA 0.659 58.781 58.100 0.037 0.000 1.204 206 Y CB 1.113 39.580 38.460 0.012 0.000 1.135 206 Y HN 1.010 nan 8.280 nan 0.000 0.477 207 G N 4.847 113.614 108.800 -0.055 0.000 2.686 207 G HA2 -0.370 3.565 3.960 -0.042 0.000 0.329 207 G HA3 -0.370 3.565 3.960 -0.042 0.000 0.329 207 G C 0.984 175.986 174.900 0.169 0.000 1.187 207 G CA 0.937 46.090 45.100 0.088 0.000 0.965 207 G HN 0.524 nan 8.290 nan 0.000 0.549 208 E N 1.543 121.781 120.200 0.064 0.000 2.340 208 E HA 0.440 4.764 4.350 -0.042 0.000 0.194 208 E C 1.516 178.084 176.600 -0.053 0.000 0.996 208 E CA 0.795 57.204 56.400 0.015 0.000 0.869 208 E CB 0.156 29.880 29.700 0.041 0.000 0.835 208 E HN 0.877 nan 8.360 nan 0.000 0.493 209 A N 0.880 123.699 122.820 -0.002 0.000 2.331 209 A HA 0.395 4.689 4.320 -0.042 0.000 0.283 209 A C -0.889 176.653 177.584 -0.071 0.000 1.142 209 A CA -0.357 51.697 52.037 0.028 0.000 0.812 209 A CB -0.029 19.041 19.000 0.117 0.000 1.074 209 A HN 0.001 nan 8.150 nan 0.000 0.497 210 Y N 1.609 121.974 120.300 0.109 0.000 2.393 210 Y HA 0.273 4.797 4.550 -0.043 0.000 0.338 210 Y C 1.721 177.667 175.900 0.078 0.000 1.029 210 Y CA 0.642 58.797 58.100 0.091 0.000 1.239 210 Y CB 1.107 39.604 38.460 0.062 0.000 1.170 210 Y HN 0.806 nan 8.280 nan 0.000 0.515 211 T N -2.383 112.273 114.554 0.169 0.000 2.999 211 T HA 0.211 4.536 4.350 -0.042 0.000 0.247 211 T C 0.016 174.758 174.700 0.070 0.000 1.012 211 T CA 0.226 62.387 62.100 0.101 0.000 1.048 211 T CB 0.535 69.439 68.868 0.060 0.000 1.020 211 T HN 0.479 nan 8.240 nan 0.000 0.478 212 D N 0.336 120.780 120.400 0.072 0.000 2.694 212 D HA 0.459 5.073 4.640 -0.042 0.000 0.260 212 D C -1.454 174.869 176.300 0.037 0.000 1.250 212 D CA -0.078 53.949 54.000 0.045 0.000 0.763 212 D CB 2.165 42.978 40.800 0.022 0.000 1.311 212 D HN 0.372 nan 8.370 nan 0.000 0.420 213 T N -1.543 113.019 114.554 0.012 0.000 2.864 213 T HA 0.684 5.009 4.350 -0.042 0.000 0.299 213 T C -1.608 173.083 174.700 -0.015 0.000 1.166 213 T CA -0.653 61.423 62.100 -0.040 0.000 1.007 213 T CB 1.616 70.390 68.868 -0.158 0.000 1.219 213 T HN 0.335 nan 8.240 nan 0.000 0.506 214 Y N 0.876 121.064 120.300 -0.186 0.000 2.457 214 Y HA 0.537 5.061 4.550 -0.043 0.000 0.343 214 Y C -0.421 175.388 175.900 -0.152 0.000 0.994 214 Y CA -0.802 57.236 58.100 -0.103 0.000 1.031 214 Y CB 1.715 40.162 38.460 -0.022 0.000 1.246 214 Y HN 0.833 nan 8.280 nan 0.000 0.449 215 H N 2.288 121.224 119.070 -0.224 0.000 2.483 215 H HA 0.210 4.741 4.556 -0.042 0.000 0.338 215 H C -0.268 175.093 175.328 0.055 0.000 1.152 215 H CA -0.514 55.492 56.048 -0.070 0.000 1.264 215 H CB 2.116 31.804 29.762 -0.123 0.000 1.510 215 H HN 0.608 nan 8.280 nan 0.000 0.530 216 S N 1.523 117.351 115.700 0.214 0.000 2.563 216 S HA -0.080 4.365 4.470 -0.042 0.000 0.294 216 S C 0.650 175.340 174.600 0.150 0.000 1.279 216 S CA 0.095 58.375 58.200 0.134 0.000 1.069 216 S CB -0.192 63.055 63.200 0.079 0.000 0.828 216 S HN 0.639 nan 8.310 nan 0.000 0.497 217 Y N 2.578 122.951 120.300 0.121 0.000 2.467 217 Y HA 0.644 5.168 4.550 -0.043 0.000 0.259 217 Y C 1.211 177.156 175.900 0.075 0.000 1.084 217 Y CA 0.082 58.240 58.100 0.097 0.000 1.275 217 Y CB -0.210 38.341 38.460 0.152 0.000 1.208 217 Y HN 0.591 nan 8.280 nan 0.000 0.511 218 A N 0.547 123.180 122.820 -0.313 0.000 2.574 218 A HA 0.259 4.553 4.320 -0.042 0.000 0.283 218 A C 0.278 177.804 177.584 -0.096 0.000 1.270 218 A CA -0.220 51.737 52.037 -0.133 0.000 0.945 218 A CB -1.212 17.694 19.000 -0.157 0.000 1.127 218 A HN 0.525 nan 8.150 nan 0.000 0.522 219 N N 0.727 119.383 118.700 -0.073 0.000 2.685 219 N HA -0.210 4.504 4.740 -0.042 0.000 0.251 219 N C -0.349 175.144 175.510 -0.027 0.000 1.020 219 N CA 1.088 54.122 53.050 -0.026 0.000 0.762 219 N CB -0.814 37.673 38.487 0.001 0.000 0.958 219 N HN 0.486 nan 8.380 nan 0.000 0.539 220 N N 0.726 119.394 118.700 -0.054 0.000 2.685 220 N HA 0.287 5.001 4.740 -0.042 0.000 0.252 220 N C -0.969 174.522 175.510 -0.033 0.000 1.261 220 N CA -0.506 52.522 53.050 -0.037 0.000 0.768 220 N CB 0.194 38.660 38.487 -0.035 0.000 1.304 220 N HN 0.258 nan 8.380 nan 0.000 0.536 221 I N 1.046 121.622 120.570 0.011 0.000 7.533 221 I HA -0.321 3.824 4.170 -0.042 0.000 0.126 221 I C -0.216 175.976 176.117 0.125 0.000 1.830 221 I CA 0.007 61.348 61.300 0.070 0.000 2.068 221 I CB -0.582 37.404 38.000 -0.024 0.000 3.648 221 I HN 0.381 nan 8.210 nan 0.000 0.179 222 L N 5.940 127.264 121.223 0.168 0.000 2.562 222 L HA 0.263 4.577 4.340 -0.042 0.000 0.271 222 L C 0.710 177.701 176.870 0.202 0.000 1.167 222 L CA 1.004 55.911 54.840 0.112 0.000 0.917 222 L CB 0.223 42.341 42.059 0.098 0.000 1.187 222 L HN 0.326 nan 8.230 nan 0.000 0.482 223 R N 2.653 123.228 120.500 0.126 0.000 2.778 223 R HA 0.672 4.987 4.340 -0.042 0.000 0.277 223 R C -0.256 176.067 176.300 0.039 0.000 0.977 223 R CA -0.419 55.764 56.100 0.139 0.000 0.950 223 R CB 2.024 32.398 30.300 0.124 0.000 1.165 223 R HN 0.744 nan 8.270 nan 0.000 0.474 224 T N -0.858 113.705 114.554 0.015 0.000 2.718 224 T HA 0.150 4.474 4.350 -0.042 0.000 0.267 224 T C 0.681 175.340 174.700 -0.069 0.000 0.957 224 T CA -0.374 61.690 62.100 -0.059 0.000 1.025 224 T CB 1.334 70.143 68.868 -0.099 0.000 1.355 224 T HN 0.578 nan 8.240 nan 0.000 0.572 225 Q N -0.330 119.390 119.800 -0.133 0.000 2.226 225 Q HA -0.030 4.285 4.340 -0.042 0.000 0.204 225 Q C 0.232 176.139 176.000 -0.155 0.000 0.975 225 Q CA 1.237 56.954 55.803 -0.143 0.000 0.866 225 Q CB -0.018 28.616 28.738 -0.174 0.000 0.915 225 Q HN 0.682 nan 8.270 nan 0.000 0.440 226 E N -1.030 119.044 120.200 -0.210 0.000 3.496 226 E HA -0.188 4.137 4.350 -0.042 0.000 0.300 226 E C -0.979 175.296 176.600 -0.541 0.000 0.877 226 E CA 1.034 57.309 56.400 -0.208 0.000 1.050 226 E CB -1.249 28.507 29.700 0.093 0.000 1.532 226 E HN 0.475 nan 8.360 nan 0.000 0.447 227 S N -2.705 112.528 115.700 -0.779 0.000 2.688 227 S HA 0.821 5.265 4.470 -0.042 0.000 0.275 227 S C -0.095 174.095 174.600 -0.684 0.000 1.175 227 S CA -0.846 56.816 58.200 -0.897 0.000 0.818 227 S CB 1.399 64.494 63.200 -0.175 0.000 1.157 227 S HN 0.629 nan 8.310 nan 0.000 0.482 228 A N 0.567 123.270 122.820 -0.195 0.000 2.565 228 A HA 0.447 4.741 4.320 -0.042 0.000 0.237 228 A C 0.969 178.550 177.584 -0.004 0.000 1.053 228 A CA -0.065 52.003 52.037 0.052 0.000 0.755 228 A CB -1.509 17.655 19.000 0.274 0.000 0.980 228 A HN 1.499 nan 8.150 nan 0.000 0.506 229 c N 1.824 120.423 118.600 -0.003 0.000 2.641 229 c HA 0.593 5.138 4.570 -0.042 0.000 0.318 229 c C 0.292 174.411 174.090 0.048 0.000 1.490 229 c CA -1.310 55.023 56.329 0.007 0.000 2.260 229 c CB 0.037 42.541 42.510 -0.009 0.000 2.103 229 c HN 0.797 nan 8.230 nan 0.000 0.641 230 N N -0.281 118.442 118.700 0.038 0.000 2.480 230 N HA 0.394 5.109 4.740 -0.042 0.000 0.289 230 N C -1.609 174.044 175.510 0.238 0.000 1.073 230 N CA -0.146 52.936 53.050 0.054 0.000 0.885 230 N CB 1.716 39.971 38.487 -0.387 0.000 1.421 230 N HN 0.743 nan 8.380 nan 0.000 0.503 231 c N 2.543 121.337 118.600 0.324 0.000 2.329 231 c HA 0.649 5.194 4.570 -0.042 0.000 0.329 231 c C 0.586 174.783 174.090 0.177 0.000 1.275 231 c CA -0.858 55.596 56.329 0.209 0.000 1.726 231 c CB -0.139 42.392 42.510 0.035 0.000 2.291 231 c HN 0.684 nan 8.230 nan 0.000 0.514 232 I N 2.120 122.728 120.570 0.063 0.000 2.478 232 I HA 0.576 4.720 4.170 -0.042 0.000 0.287 232 I C 0.808 176.670 176.117 -0.425 0.000 1.042 232 I CA 0.513 61.663 61.300 -0.250 0.000 1.067 232 I CB 1.221 39.151 38.000 -0.116 0.000 1.233 232 I HN 0.976 nan 8.210 nan 0.000 0.431 233 G N 4.787 113.048 108.800 -0.899 0.000 2.341 233 G HA2 -0.152 3.782 3.960 -0.042 0.000 0.292 233 G HA3 -0.152 3.782 3.960 -0.042 0.000 0.292 233 G C 1.025 175.294 174.900 -1.052 0.000 1.021 233 G CA 0.518 45.157 45.100 -0.769 0.000 0.905 233 G HN 2.004 nan 8.290 nan 0.000 0.508 234 G N -1.482 106.668 108.800 -1.083 0.000 2.179 234 G HA2 -0.294 3.641 3.960 -0.042 0.000 0.260 234 G HA3 -0.294 3.641 3.960 -0.042 0.000 0.260 234 G C 0.129 174.521 174.900 -0.847 0.000 0.977 234 G CA 0.405 44.545 45.100 -1.599 0.000 0.641 234 G HN 1.110 nan 8.290 nan 0.000 0.533 235 N N 0.657 119.037 118.700 -0.533 0.000 2.485 235 N HA 0.420 5.135 4.740 -0.042 0.000 0.243 235 N C 0.044 175.392 175.510 -0.270 0.000 0.987 235 N CA 0.024 52.830 53.050 -0.406 0.000 0.940 235 N CB 1.014 39.294 38.487 -0.345 0.000 1.122 235 N HN 0.252 nan 8.380 nan 0.000 0.509 236 c N 2.691 121.123 118.600 -0.280 0.000 2.435 236 c HA 0.354 4.899 4.570 -0.042 0.000 0.375 236 c C 0.224 174.161 174.090 -0.255 0.000 1.281 236 c CA -0.653 55.592 56.329 -0.140 0.000 1.963 236 c CB -1.491 40.961 42.510 -0.096 0.000 2.490 236 c HN 0.526 nan 8.230 nan 0.000 0.557 237 Y N 2.505 122.773 120.300 -0.053 0.000 2.341 237 Y HA 0.653 5.177 4.550 -0.043 0.000 0.337 237 Y C -0.008 175.912 175.900 0.034 0.000 1.014 237 Y CA -0.672 57.414 58.100 -0.025 0.000 1.111 237 Y CB 1.186 39.598 38.460 -0.079 0.000 1.194 237 Y HN 0.567 nan 8.280 nan 0.000 0.462 238 L N 5.119 126.465 121.223 0.205 0.000 2.470 238 L HA 0.481 4.796 4.340 -0.042 0.000 0.268 238 L C -1.035 175.785 176.870 -0.084 0.000 0.964 238 L CA -0.763 54.114 54.840 0.062 0.000 0.839 238 L CB 1.586 43.608 42.059 -0.063 0.000 1.276 238 L HN 0.696 nan 8.230 nan 0.000 0.403 239 M N 6.399 125.806 119.600 -0.320 0.000 2.228 239 M HA 0.423 4.878 4.480 -0.042 0.000 0.351 239 M C -0.913 175.135 176.300 -0.419 0.000 1.233 239 M CA -0.093 54.700 55.300 -0.844 0.000 1.129 239 M CB 0.471 32.592 32.600 -0.797 0.000 1.604 239 M HN 0.724 nan 8.290 nan 0.000 0.457 240 I N 1.157 121.495 120.570 -0.386 0.000 2.730 240 I HA 0.708 4.852 4.170 -0.042 0.000 0.298 240 I C -0.828 175.246 176.117 -0.071 0.000 1.089 240 I CA -0.579 60.619 61.300 -0.169 0.000 1.041 240 I CB 2.506 40.437 38.000 -0.115 0.000 1.235 240 I HN 0.564 nan 8.210 nan 0.000 0.423 241 T N 1.733 116.294 114.554 0.011 0.000 2.883 241 T HA 0.504 4.829 4.350 -0.042 0.000 0.296 241 T C -1.915 172.777 174.700 -0.013 0.000 1.117 241 T CA -0.239 61.891 62.100 0.050 0.000 1.006 241 T CB 1.758 70.611 68.868 -0.025 0.000 1.191 241 T HN 0.840 nan 8.240 nan 0.000 0.508 242 D N -0.216 120.113 120.400 -0.118 0.000 2.937 242 D HA 0.630 5.244 4.640 -0.042 0.000 0.215 242 D C -0.467 175.700 176.300 -0.222 0.000 1.274 242 D CA 0.523 54.330 54.000 -0.320 0.000 0.869 242 D CB 1.810 42.007 40.800 -1.004 0.000 1.675 242 D HN 1.051 nan 8.370 nan 0.000 0.538 243 G N 0.663 109.371 108.800 -0.152 0.000 2.361 243 G HA2 0.313 4.248 3.960 -0.042 0.000 0.305 243 G HA3 0.313 4.248 3.960 -0.042 0.000 0.305 243 G C -0.961 173.904 174.900 -0.059 0.000 1.367 243 G CA -0.296 44.744 45.100 -0.099 0.000 0.951 243 G HN 0.411 nan 8.290 nan 0.000 0.615 244 S N -0.675 115.015 115.700 -0.018 0.000 2.572 244 S HA 0.510 4.955 4.470 -0.042 0.000 0.279 244 S C 1.775 176.417 174.600 0.069 0.000 1.341 244 S CA 0.938 59.148 58.200 0.017 0.000 1.043 244 S CB 0.989 64.206 63.200 0.029 0.000 0.887 244 S HN 2.044 nan 8.310 nan 0.000 0.516 245 A N 3.163 126.024 122.820 0.067 0.000 2.119 245 A HA 0.122 4.416 4.320 -0.042 0.000 0.217 245 A C 1.521 179.144 177.584 0.064 0.000 1.153 245 A CA 1.138 53.242 52.037 0.112 0.000 0.692 245 A CB -0.214 18.815 19.000 0.048 0.000 0.799 245 A HN 0.757 nan 8.150 nan 0.000 0.458 246 S N -1.466 114.241 115.700 0.010 0.000 2.846 246 S HA 0.509 4.953 4.470 -0.042 0.000 0.249 246 S C 0.595 175.132 174.600 -0.105 0.000 1.028 246 S CA 0.026 58.171 58.200 -0.092 0.000 1.043 246 S CB 0.643 63.800 63.200 -0.072 0.000 0.990 246 S HN 0.788 nan 8.310 nan 0.000 0.564 247 G N 1.115 109.924 108.800 0.016 0.000 2.896 247 G HA2 0.517 4.452 3.960 -0.042 0.000 0.247 247 G HA3 0.517 4.452 3.960 -0.042 0.000 0.247 247 G C -1.232 173.845 174.900 0.295 0.000 1.187 247 G CA -0.758 44.408 45.100 0.111 0.000 0.837 247 G HN 0.138 nan 8.290 nan 0.000 0.559 248 I N 1.920 122.638 120.570 0.247 0.000 2.587 248 I HA 0.248 4.393 4.170 -0.042 0.000 0.284 248 I C 0.114 176.239 176.117 0.014 0.000 1.134 248 I CA 0.444 61.859 61.300 0.191 0.000 1.410 248 I CB 0.472 38.546 38.000 0.123 0.000 1.392 248 I HN 0.115 nan 8.210 nan 0.000 0.545 249 S N 5.447 121.037 115.700 -0.182 0.000 2.062 249 S HA 0.127 4.571 4.470 -0.042 0.000 0.163 249 S C 0.257 174.771 174.600 -0.143 0.000 1.612 249 S CA -0.625 57.388 58.200 -0.311 0.000 1.251 249 S CB -0.078 62.660 63.200 -0.770 0.000 1.174 249 S HN 0.595 nan 8.310 nan 0.000 0.428 250 E N 2.226 122.439 120.200 0.022 0.000 2.498 250 E HA 0.039 4.364 4.350 -0.042 0.000 0.252 250 E C 0.642 177.342 176.600 0.167 0.000 1.025 250 E CA -0.203 56.259 56.400 0.103 0.000 0.938 250 E CB 0.156 29.942 29.700 0.144 0.000 0.947 250 E HN 0.718 nan 8.360 nan 0.000 0.478 251 C N 3.571 122.930 119.300 0.098 0.000 2.470 251 C HA 0.693 5.128 4.460 -0.042 0.000 0.350 251 C C 0.221 175.237 174.990 0.042 0.000 1.341 251 C CA -0.771 58.287 59.018 0.066 0.000 2.440 251 C CB 0.584 28.287 27.740 -0.060 0.000 2.295 251 C HN 0.866 nan 8.230 nan 0.000 0.645 252 R N -0.611 119.838 120.500 -0.085 0.000 2.799 252 R HA 0.692 5.006 4.340 -0.042 0.000 0.270 252 R C -1.739 174.355 176.300 -0.343 0.000 1.010 252 R CA -0.449 55.565 56.100 -0.145 0.000 0.916 252 R CB 1.683 31.840 30.300 -0.238 0.000 1.228 252 R HN 0.752 nan 8.270 nan 0.000 0.469 253 F N 1.349 121.188 119.950 -0.185 0.000 2.508 253 F HA 0.511 5.012 4.527 -0.043 0.000 0.325 253 F C -0.245 175.401 175.800 -0.256 0.000 1.090 253 F CA -0.674 57.230 58.000 -0.160 0.000 0.945 253 F CB 1.429 40.390 39.000 -0.065 0.000 1.156 253 F HN 0.017 nan 8.300 nan 0.000 0.463 254 L N 2.638 123.809 121.223 -0.087 0.000 2.331 254 L HA 0.523 4.837 4.340 -0.042 0.000 0.275 254 L C -0.470 176.302 176.870 -0.164 0.000 1.022 254 L CA -0.983 53.734 54.840 -0.204 0.000 0.812 254 L CB 1.954 43.836 42.059 -0.296 0.000 1.257 254 L HN 0.510 nan 8.230 nan 0.000 0.435 255 K N 3.613 123.855 120.400 -0.264 0.000 2.339 255 K HA 0.598 4.892 4.320 -0.042 0.000 0.264 255 K C -1.289 175.088 176.600 -0.371 0.000 0.986 255 K CA -0.410 55.586 56.287 -0.485 0.000 0.866 255 K CB 1.023 33.211 32.500 -0.520 0.000 1.103 255 K HN 0.508 nan 8.250 nan 0.000 0.441 256 I N 3.876 124.221 120.570 -0.375 0.000 2.433 256 I HA 0.425 4.569 4.170 -0.042 0.000 0.292 256 I C -0.307 175.621 176.117 -0.315 0.000 1.001 256 I CA -0.914 60.219 61.300 -0.277 0.000 1.119 256 I CB 1.915 39.791 38.000 -0.205 0.000 1.289 256 I HN 0.497 nan 8.210 nan 0.000 0.438 257 R N 4.981 125.301 120.500 -0.300 0.000 2.502 257 R HA 0.303 4.617 4.340 -0.042 0.000 0.300 257 R C -0.461 175.614 176.300 -0.376 0.000 0.984 257 R CA -0.403 55.493 56.100 -0.341 0.000 0.882 257 R CB 1.018 31.138 30.300 -0.300 0.000 1.180 257 R HN 0.689 nan 8.270 nan 0.000 0.444 258 E N 2.541 122.425 120.200 -0.527 0.000 2.294 258 E HA -0.275 4.049 4.350 -0.042 0.000 0.228 258 E C 0.501 176.509 176.600 -0.986 0.000 1.253 258 E CA 1.114 56.902 56.400 -1.020 0.000 0.716 258 E CB -0.967 28.453 29.700 -0.466 0.000 1.184 258 E HN 1.134 nan 8.360 nan 0.000 0.374 259 G N -0.518 107.879 108.800 -0.672 0.000 2.175 259 G HA2 -0.339 3.595 3.960 -0.042 0.000 0.244 259 G HA3 -0.339 3.595 3.960 -0.042 0.000 0.244 259 G C 0.122 174.921 174.900 -0.168 0.000 0.982 259 G CA 0.280 45.194 45.100 -0.309 0.000 0.641 259 G HN 0.259 nan 8.290 nan 0.000 0.527 260 R N -0.437 119.946 120.500 -0.195 0.000 2.670 260 R HA 0.625 4.940 4.340 -0.042 0.000 0.289 260 R C 0.106 176.333 176.300 -0.121 0.000 0.965 260 R CA -0.991 55.039 56.100 -0.116 0.000 0.899 260 R CB 1.549 31.792 30.300 -0.096 0.000 1.173 260 R HN 0.216 nan 8.270 nan 0.000 0.456 261 I N 4.534 125.061 120.570 -0.072 0.000 2.471 261 I HA 0.048 4.193 4.170 -0.042 0.000 0.286 261 I C 1.531 177.606 176.117 -0.071 0.000 1.079 261 I CA 0.386 61.642 61.300 -0.074 0.000 1.398 261 I CB 0.662 38.661 38.000 -0.002 0.000 1.403 261 I HN 0.702 nan 8.210 nan 0.000 0.530 262 I N 2.284 122.787 120.570 -0.112 0.000 4.327 262 I HA 0.424 4.569 4.170 -0.042 0.000 0.331 262 I C 0.250 176.317 176.117 -0.084 0.000 1.348 262 I CA -0.126 61.117 61.300 -0.094 0.000 1.152 262 I CB 0.364 38.291 38.000 -0.121 0.000 1.151 262 I HN 0.444 nan 8.210 nan 0.000 0.410 263 K N 1.811 122.147 120.400 -0.106 0.000 2.569 263 K HA 0.378 4.673 4.320 -0.042 0.000 0.259 263 K C -1.444 175.066 176.600 -0.150 0.000 0.932 263 K CA -0.408 55.820 56.287 -0.098 0.000 0.833 263 K CB 2.343 34.788 32.500 -0.093 0.000 1.340 263 K HN 0.111 nan 8.250 nan 0.000 0.429 264 E N 3.707 123.797 120.200 -0.184 0.000 2.174 264 E HA 0.344 4.669 4.350 -0.042 0.000 0.282 264 E C -0.663 175.548 176.600 -0.649 0.000 0.992 264 E CA -0.474 55.675 56.400 -0.417 0.000 0.803 264 E CB 1.455 30.908 29.700 -0.412 0.000 1.090 264 E HN 0.333 nan 8.360 nan 0.000 0.396 265 I N 3.832 124.057 120.570 -0.576 0.000 2.362 265 I HA 0.264 4.408 4.170 -0.042 0.000 0.289 265 I C -0.868 174.975 176.117 -0.457 0.000 0.994 265 I CA -0.770 60.298 61.300 -0.387 0.000 1.158 265 I CB 0.649 38.604 38.000 -0.075 0.000 1.315 265 I HN 0.375 nan 8.210 nan 0.000 0.451 266 F N 6.819 126.802 119.950 0.054 0.000 2.361 266 F HA 0.473 4.975 4.527 -0.042 0.000 0.364 266 F C -2.023 173.817 175.800 0.067 0.000 1.120 266 F CA -2.496 55.528 58.000 0.041 0.000 1.102 266 F CB 0.115 39.120 39.000 0.009 0.000 1.183 266 F HN 0.222 nan 8.300 nan 0.000 0.476 267 P HA 0.300 nan 4.420 nan 0.000 0.274 267 P C -0.150 177.236 177.300 0.144 0.000 1.256 267 P CA -0.370 62.838 63.100 0.181 0.000 0.795 267 P CB 0.819 32.649 31.700 0.217 0.000 1.038 268 T N -3.161 111.454 114.554 0.103 0.000 2.907 268 T HA 0.723 5.048 4.350 -0.042 0.000 0.290 268 T C 0.353 175.062 174.700 0.015 0.000 1.066 268 T CA -0.001 62.134 62.100 0.059 0.000 1.012 268 T CB 1.471 70.369 68.868 0.051 0.000 1.184 268 T HN 0.768 nan 8.240 nan 0.000 0.522 269 G N 1.150 109.935 108.800 -0.026 0.000 2.503 269 G HA2 -0.152 3.783 3.960 -0.042 0.000 0.235 269 G HA3 -0.152 3.783 3.960 -0.042 0.000 0.235 269 G C -0.306 174.549 174.900 -0.076 0.000 1.179 269 G CA -0.254 44.792 45.100 -0.090 0.000 0.944 269 G HN 0.893 nan 8.290 nan 0.000 0.580 270 R N 1.550 121.985 120.500 -0.108 0.000 2.441 270 R HA 0.337 4.652 4.340 -0.042 0.000 0.300 270 R C 1.264 177.562 176.300 -0.004 0.000 1.284 270 R CA 0.821 56.879 56.100 -0.070 0.000 1.069 270 R CB -0.340 29.902 30.300 -0.097 0.000 1.087 270 R HN 1.287 nan 8.270 nan 0.000 0.519 271 V N 1.447 121.368 119.914 0.012 0.000 3.276 271 V HA 0.189 4.283 4.120 -0.042 0.000 0.319 271 V C 1.797 177.930 176.094 0.064 0.000 1.427 271 V CA -0.294 62.038 62.300 0.054 0.000 1.102 271 V CB 0.232 32.091 31.823 0.060 0.000 1.020 271 V HN 0.447 nan 8.190 nan 0.000 0.456 272 K N 1.259 121.688 120.400 0.049 0.000 2.020 272 K HA -0.159 4.135 4.320 -0.042 0.000 0.212 272 K C 0.640 177.369 176.600 0.214 0.000 1.050 272 K CA 2.095 58.417 56.287 0.059 0.000 0.929 272 K CB -0.087 32.368 32.500 -0.075 0.000 0.714 272 K HN 0.788 nan 8.250 nan 0.000 0.443 273 H N -1.302 117.852 119.070 0.140 0.000 3.128 273 H HA 0.239 4.770 4.556 -0.043 0.000 0.336 273 H C -1.909 173.484 175.328 0.108 0.000 1.026 273 H CA -0.697 55.447 56.048 0.161 0.000 1.376 273 H CB 1.873 31.787 29.762 0.253 0.000 1.882 273 H HN 0.037 nan 8.280 nan 0.000 0.479 274 T N 4.733 119.406 114.554 0.198 0.000 3.237 274 T HA 0.282 4.606 4.350 -0.042 0.000 0.319 274 T C -1.308 173.438 174.700 0.077 0.000 1.037 274 T CA -0.969 61.233 62.100 0.170 0.000 1.048 274 T CB 1.533 70.466 68.868 0.108 0.000 1.081 274 T HN 0.728 nan 8.240 nan 0.000 0.455 275 E N 1.184 121.450 120.200 0.110 0.000 2.413 275 E HA 0.560 4.885 4.350 -0.042 0.000 0.277 275 E C -1.097 175.519 176.600 0.027 0.000 0.958 275 E CA -1.195 55.238 56.400 0.054 0.000 0.779 275 E CB 1.336 31.096 29.700 0.100 0.000 1.278 275 E HN 0.531 nan 8.360 nan 0.000 0.456 276 E N -0.215 119.982 120.200 -0.005 0.000 2.252 276 E HA -0.201 4.123 4.350 -0.042 0.000 0.218 276 E C -0.743 175.841 176.600 -0.027 0.000 1.253 276 E CA 0.490 56.869 56.400 -0.035 0.000 0.705 276 E CB -2.009 27.647 29.700 -0.075 0.000 1.172 276 E HN 0.477 nan 8.360 nan 0.000 0.369 277 c N 1.067 119.654 118.600 -0.021 0.000 2.648 277 c HA 0.099 4.643 4.570 -0.042 0.000 0.419 277 c C 1.320 175.442 174.090 0.053 0.000 1.352 277 c CA -0.054 56.290 56.329 0.025 0.000 1.816 277 c CB -0.082 42.458 42.510 0.049 0.000 2.598 277 c HN 0.290 nan 8.230 nan 0.000 0.598 278 T N 3.832 118.455 114.554 0.116 0.000 2.811 278 T HA 0.277 4.601 4.350 -0.042 0.000 0.309 278 T C 0.014 174.859 174.700 0.240 0.000 1.005 278 T CA -0.203 62.007 62.100 0.184 0.000 0.955 278 T CB -0.131 68.894 68.868 0.262 0.000 0.970 278 T HN 0.785 nan 8.240 nan 0.000 0.496 279 c N 2.989 121.675 118.600 0.144 0.000 2.366 279 c HA 0.962 5.506 4.570 -0.042 0.000 0.345 279 c C 1.152 175.251 174.090 0.016 0.000 1.209 279 c CA -0.641 55.751 56.329 0.105 0.000 2.050 279 c CB 0.672 43.219 42.510 0.063 0.000 2.359 279 c HN 1.038 nan 8.230 nan 0.000 0.527 280 G N 0.297 109.099 108.800 0.004 0.000 2.694 280 G HA2 0.677 4.611 3.960 -0.042 0.000 0.290 280 G HA3 0.677 4.611 3.960 -0.042 0.000 0.290 280 G C -1.398 173.442 174.900 -0.099 0.000 1.386 280 G CA -0.497 44.606 45.100 0.006 0.000 0.872 280 G HN 0.474 nan 8.290 nan 0.000 0.475 281 F N 1.394 121.341 119.950 -0.004 0.000 2.466 281 F HA 0.414 4.915 4.527 -0.044 0.000 0.363 281 F C 1.534 177.011 175.800 -0.539 0.000 1.109 281 F CA 0.161 58.049 58.000 -0.187 0.000 1.161 281 F CB 1.653 40.597 39.000 -0.092 0.000 1.117 281 F HN 0.532 nan 8.300 nan 0.000 0.539 282 A N 2.492 124.936 122.820 -0.625 0.000 2.119 282 A HA 0.240 4.535 4.320 -0.042 0.000 0.216 282 A C 0.903 178.376 177.584 -0.184 0.000 1.152 282 A CA 1.154 52.786 52.037 -0.674 0.000 0.708 282 A CB -0.278 18.470 19.000 -0.422 0.000 0.805 282 A HN 0.732 nan 8.150 nan 0.000 0.460 283 S N -3.144 112.527 115.700 -0.048 0.000 2.654 283 S HA 0.176 4.620 4.470 -0.042 0.000 0.267 283 S C 0.018 174.624 174.600 0.010 0.000 1.151 283 S CA -0.175 58.017 58.200 -0.013 0.000 0.873 283 S CB -0.146 63.039 63.200 -0.025 0.000 1.181 283 S HN 0.008 nan 8.310 nan 0.000 0.489 284 N N 0.912 119.590 118.700 -0.036 0.000 2.381 284 N HA 0.042 4.757 4.740 -0.042 0.000 0.182 284 N C 1.647 177.156 175.510 -0.002 0.000 1.025 284 N CA 1.557 54.575 53.050 -0.053 0.000 0.888 284 N CB -0.460 37.999 38.487 -0.047 0.000 0.965 284 N HN 0.790 nan 8.380 nan 0.000 0.438 285 K N -0.191 120.209 120.400 0.000 0.000 2.323 285 K HA 0.153 4.447 4.320 -0.042 0.000 0.197 285 K C 0.706 177.288 176.600 -0.029 0.000 1.043 285 K CA 0.611 56.891 56.287 -0.011 0.000 0.997 285 K CB 0.035 32.524 32.500 -0.019 0.000 0.807 285 K HN 0.096 nan 8.250 nan 0.000 0.497 286 T N 0.819 115.364 114.554 -0.014 0.000 2.881 286 T HA 0.544 4.869 4.350 -0.042 0.000 0.291 286 T C -0.660 173.979 174.700 -0.102 0.000 0.990 286 T CA -0.400 61.654 62.100 -0.077 0.000 0.976 286 T CB 1.153 69.975 68.868 -0.076 0.000 0.970 286 T HN 0.276 nan 8.240 nan 0.000 0.438 287 I N 2.960 123.384 120.570 -0.243 0.000 2.428 287 I HA 0.337 4.481 4.170 -0.042 0.000 0.289 287 I C 0.498 176.490 176.117 -0.208 0.000 1.019 287 I CA -0.398 60.695 61.300 -0.345 0.000 1.351 287 I CB 1.054 38.725 38.000 -0.549 0.000 1.412 287 I HN 0.532 nan 8.210 nan 0.000 0.513 288 E N 4.899 125.070 120.200 -0.050 0.000 2.238 288 E HA 0.540 4.864 4.350 -0.042 0.000 0.267 288 E C -1.541 175.092 176.600 0.055 0.000 0.887 288 E CA -0.711 55.693 56.400 0.005 0.000 0.769 288 E CB 2.240 32.128 29.700 0.314 0.000 1.187 288 E HN 0.519 nan 8.360 nan 0.000 0.416 289 c N 1.666 120.112 118.600 -0.256 0.000 2.626 289 c HA 0.794 5.338 4.570 -0.042 0.000 0.310 289 c C -0.128 173.673 174.090 -0.481 0.000 1.191 289 c CA -0.828 55.435 56.329 -0.109 0.000 1.517 289 c CB 0.951 43.498 42.510 0.062 0.000 2.102 289 c HN 0.790 nan 8.230 nan 0.000 0.479 290 A N 1.540 124.203 122.820 -0.261 0.000 2.271 290 A HA 0.780 5.074 4.320 -0.042 0.000 0.317 290 A C -0.202 177.384 177.584 0.002 0.000 1.245 290 A CA -0.196 51.726 52.037 -0.191 0.000 0.857 290 A CB 0.078 18.948 19.000 -0.216 0.000 1.175 290 A HN 1.017 nan 8.150 nan 0.000 0.512 291 c N 0.747 119.363 118.600 0.027 0.000 2.967 291 c HA 0.781 5.326 4.570 -0.042 0.000 0.372 291 c C 0.375 174.491 174.090 0.043 0.000 1.455 291 c CA -0.888 55.466 56.329 0.042 0.000 1.638 291 c CB 1.342 43.888 42.510 0.059 0.000 2.096 291 c HN 0.937 nan 8.230 nan 0.000 0.466 292 R N 1.180 121.707 120.500 0.045 0.000 2.338 292 R HA 0.409 4.724 4.340 -0.042 0.000 0.317 292 R C -1.544 174.804 176.300 0.081 0.000 0.968 292 R CA -0.029 56.093 56.100 0.037 0.000 0.849 292 R CB 0.719 31.026 30.300 0.013 0.000 1.128 292 R HN 0.833 nan 8.270 nan 0.000 0.448 293 D N 2.944 123.348 120.400 0.007 0.000 2.349 293 D HA 0.088 4.703 4.640 -0.042 0.000 0.232 293 D C -0.173 175.948 176.300 -0.298 0.000 1.071 293 D CA -0.310 53.620 54.000 -0.116 0.000 0.832 293 D CB 1.480 42.260 40.800 -0.034 0.000 1.086 293 D HN 0.581 nan 8.370 nan 0.000 0.504 294 N N 1.531 119.866 118.700 -0.609 0.000 2.280 294 N HA 0.063 4.777 4.740 -0.042 0.000 0.192 294 N C 0.509 175.745 175.510 -0.457 0.000 1.109 294 N CA 0.270 53.083 53.050 -0.395 0.000 0.855 294 N CB 0.560 38.928 38.487 -0.198 0.000 0.974 294 N HN 0.155 nan 8.380 nan 0.000 0.482 295 S N -1.426 113.868 115.700 -0.677 0.000 2.891 295 S HA 0.175 4.620 4.470 -0.042 0.000 0.247 295 S C 0.640 174.873 174.600 -0.613 0.000 1.063 295 S CA 0.058 57.811 58.200 -0.745 0.000 0.857 295 S CB -0.009 62.420 63.200 -1.285 0.000 0.800 295 S HN 0.272 nan 8.310 nan 0.000 0.540 296 Y N 1.315 121.519 120.300 -0.160 0.000 2.558 296 Y HA 0.448 4.972 4.550 -0.042 0.000 0.273 296 Y C 1.181 177.016 175.900 -0.109 0.000 1.100 296 Y CA 0.192 58.231 58.100 -0.102 0.000 1.276 296 Y CB 0.202 38.623 38.460 -0.066 0.000 1.196 296 Y HN 0.185 nan 8.280 nan 0.000 0.527 297 T N -1.216 113.343 114.554 0.008 0.000 2.883 297 T HA 0.671 4.995 4.350 -0.042 0.000 0.301 297 T C 0.114 174.751 174.700 -0.104 0.000 1.158 297 T CA -0.142 61.922 62.100 -0.061 0.000 1.007 297 T CB 1.595 70.431 68.868 -0.053 0.000 1.186 297 T HN 0.018 nan 8.240 nan 0.000 0.499 298 A N 2.113 124.836 122.820 -0.161 0.000 2.308 298 A HA 0.378 4.672 4.320 -0.042 0.000 0.217 298 A C 0.637 178.142 177.584 -0.131 0.000 1.216 298 A CA 0.043 51.995 52.037 -0.143 0.000 0.864 298 A CB -0.197 18.718 19.000 -0.142 0.000 0.902 298 A HN 0.681 nan 8.150 nan 0.000 0.499 299 K N 1.355 121.658 120.400 -0.162 0.000 2.322 299 K HA 0.255 4.549 4.320 -0.042 0.000 0.283 299 K C -0.221 176.374 176.600 -0.009 0.000 1.042 299 K CA -0.247 56.002 56.287 -0.064 0.000 0.958 299 K CB 0.725 33.186 32.500 -0.066 0.000 0.984 299 K HN 0.304 nan 8.250 nan 0.000 0.473 300 R N 3.549 124.062 120.500 0.020 0.000 2.449 300 R HA 0.076 4.390 4.340 -0.042 0.000 0.296 300 R C -2.292 174.075 176.300 0.112 0.000 1.047 300 R CA -1.738 54.394 56.100 0.053 0.000 1.018 300 R CB -0.013 30.316 30.300 0.049 0.000 0.962 300 R HN 0.341 nan 8.270 nan 0.000 0.428 301 P HA -0.067 nan 4.420 nan 0.000 0.267 301 P C -0.994 176.451 177.300 0.242 0.000 1.205 301 P CA 0.414 63.614 63.100 0.165 0.000 0.765 301 P CB 0.262 32.044 31.700 0.136 0.000 0.828 302 F N 4.675 124.750 119.950 0.208 0.000 2.403 302 F HA 0.345 4.846 4.527 -0.042 0.000 0.355 302 F C -0.673 175.381 175.800 0.424 0.000 1.119 302 F CA -0.802 57.352 58.000 0.256 0.000 1.007 302 F CB 0.973 40.127 39.000 0.256 0.000 1.194 302 F HN -0.029 nan 8.300 nan 0.000 0.443 303 V N 5.998 125.902 119.914 -0.016 0.000 2.465 303 V HA 0.352 4.446 4.120 -0.042 0.000 0.279 303 V C -0.406 175.693 176.094 0.007 0.000 1.045 303 V CA -0.749 61.633 62.300 0.137 0.000 0.938 303 V CB 1.339 33.249 31.823 0.145 0.000 0.986 303 V HN 0.590 nan 8.190 nan 0.000 0.467 304 K N 4.981 125.490 120.400 0.183 0.000 2.394 304 K HA 0.598 4.893 4.320 -0.042 0.000 0.260 304 K C -1.170 175.403 176.600 -0.045 0.000 0.967 304 K CA -0.489 55.803 56.287 0.008 0.000 0.855 304 K CB 2.185 34.636 32.500 -0.081 0.000 1.101 304 K HN 0.535 nan 8.250 nan 0.000 0.433 305 L N 3.379 124.483 121.223 -0.199 0.000 2.305 305 L HA 0.322 4.636 4.340 -0.042 0.000 0.284 305 L C -0.640 176.078 176.870 -0.252 0.000 1.013 305 L CA -0.710 53.945 54.840 -0.307 0.000 0.819 305 L CB 1.053 42.754 42.059 -0.597 0.000 1.227 305 L HN 0.601 nan 8.230 nan 0.000 0.417 306 N N 3.828 122.424 118.700 -0.173 0.000 2.406 306 N HA 0.046 4.761 4.740 -0.042 0.000 0.251 306 N C 0.680 176.078 175.510 -0.187 0.000 1.069 306 N CA -0.210 52.758 53.050 -0.137 0.000 0.947 306 N CB 1.810 40.260 38.487 -0.061 0.000 1.111 306 N HN 0.564 nan 8.380 nan 0.000 0.497 307 V N 1.135 120.913 119.914 -0.226 0.000 3.573 307 V HA 0.115 4.210 4.120 -0.042 0.000 0.270 307 V C 1.270 177.341 176.094 -0.038 0.000 1.221 307 V CA 0.964 63.107 62.300 -0.262 0.000 1.163 307 V CB -0.474 31.137 31.823 -0.353 0.000 0.847 307 V HN 0.542 nan 8.190 nan 0.000 0.468 308 E N 1.559 121.743 120.200 -0.027 0.000 2.166 308 E HA -0.019 4.305 4.350 -0.042 0.000 0.192 308 E C 2.114 178.722 176.600 0.014 0.000 0.967 308 E CA 1.262 57.667 56.400 0.008 0.000 0.840 308 E CB 0.132 29.834 29.700 0.003 0.000 0.795 308 E HN 0.825 nan 8.360 nan 0.000 0.470 309 T N -1.988 112.567 114.554 0.002 0.000 3.069 309 T HA 0.047 4.371 4.350 -0.042 0.000 0.252 309 T C 0.011 174.721 174.700 0.017 0.000 1.053 309 T CA -0.152 61.955 62.100 0.012 0.000 0.964 309 T CB 0.163 69.038 68.868 0.012 0.000 1.005 309 T HN -0.138 nan 8.240 nan 0.000 0.532 310 D N 2.413 122.820 120.400 0.013 0.000 2.697 310 D HA -0.117 4.497 4.640 -0.042 0.000 0.238 310 D C -0.109 176.192 176.300 0.001 0.000 1.152 310 D CA 1.523 55.540 54.000 0.029 0.000 0.666 310 D CB -1.713 39.130 40.800 0.073 0.000 1.037 310 D HN 0.813 nan 8.370 nan 0.000 0.423 311 T N -2.826 111.713 114.554 -0.025 0.000 2.863 311 T HA 0.804 5.129 4.350 -0.042 0.000 0.285 311 T C -0.265 174.415 174.700 -0.032 0.000 1.009 311 T CA -0.488 61.610 62.100 -0.003 0.000 0.989 311 T CB 2.735 71.616 68.868 0.021 0.000 1.004 311 T HN 0.325 nan 8.240 nan 0.000 0.455 312 A N 2.027 124.850 122.820 0.004 0.000 2.386 312 A HA 0.822 5.116 4.320 -0.042 0.000 0.311 312 A C -0.587 177.058 177.584 0.101 0.000 1.068 312 A CA -0.804 51.235 52.037 0.003 0.000 0.743 312 A CB 1.615 20.588 19.000 -0.044 0.000 1.258 312 A HN 0.956 nan 8.150 nan 0.000 0.429 313 E N 1.324 121.630 120.200 0.176 0.000 2.317 313 E HA 0.742 5.067 4.350 -0.042 0.000 0.270 313 E C -1.646 175.140 176.600 0.310 0.000 0.885 313 E CA -0.552 55.982 56.400 0.224 0.000 0.760 313 E CB 1.719 31.618 29.700 0.333 0.000 1.227 313 E HN 0.615 nan 8.360 nan 0.000 0.434 314 I N 3.222 123.859 120.570 0.113 0.000 2.569 314 I HA 0.530 4.675 4.170 -0.042 0.000 0.290 314 I C -0.549 175.454 176.117 -0.190 0.000 1.088 314 I CA -0.856 60.523 61.300 0.133 0.000 1.047 314 I CB 1.754 39.835 38.000 0.134 0.000 1.237 314 I HN 0.361 nan 8.210 nan 0.000 0.421 315 R N 5.260 125.624 120.500 -0.226 0.000 2.739 315 R HA 0.591 4.906 4.340 -0.042 0.000 0.271 315 R C -1.171 175.112 176.300 -0.028 0.000 1.010 315 R CA -1.112 54.737 56.100 -0.418 0.000 0.897 315 R CB 2.115 31.744 30.300 -1.118 0.000 1.236 315 R HN 0.479 nan 8.270 nan 0.000 0.466 316 L N 1.925 123.130 121.223 -0.031 0.000 2.506 316 L HA 0.156 4.471 4.340 -0.042 0.000 0.281 316 L C 0.818 177.771 176.870 0.139 0.000 1.228 316 L CA 0.359 55.235 54.840 0.061 0.000 0.850 316 L CB 0.121 42.180 42.059 -0.000 0.000 1.110 316 L HN 0.373 nan 8.230 nan 0.000 0.496 317 M N 2.266 121.953 119.600 0.144 0.000 2.227 317 M HA -0.024 4.430 4.480 -0.042 0.000 0.349 317 M C 0.951 177.270 176.300 0.032 0.000 1.443 317 M CA -0.005 55.333 55.300 0.063 0.000 1.110 317 M CB 0.747 33.337 32.600 -0.017 0.000 1.773 317 M HN 0.776 nan 8.290 nan 0.000 0.463 318 c N 2.762 121.372 118.600 0.018 0.000 2.481 318 c HA -0.007 4.538 4.570 -0.042 0.000 0.275 318 c C 1.620 175.719 174.090 0.016 0.000 1.419 318 c CA 0.399 56.743 56.329 0.025 0.000 1.773 318 c CB -0.559 41.964 42.510 0.021 0.000 1.862 318 c HN 0.888 nan 8.230 nan 0.000 0.530 319 T N 1.170 115.693 114.554 -0.052 0.000 2.939 319 T HA -0.053 4.271 4.350 -0.042 0.000 0.319 319 T C 1.197 175.815 174.700 -0.137 0.000 1.082 319 T CA 0.953 62.982 62.100 -0.118 0.000 1.133 319 T CB 0.459 69.194 68.868 -0.222 0.000 1.019 319 T HN 0.791 nan 8.240 nan 0.000 0.548 320 E N 1.789 121.833 120.200 -0.261 0.000 2.347 320 E HA -0.013 4.311 4.350 -0.042 0.000 0.196 320 E C 0.547 176.545 176.600 -1.003 0.000 1.008 320 E CA 0.516 56.588 56.400 -0.547 0.000 0.852 320 E CB -0.099 29.412 29.700 -0.315 0.000 0.783 320 E HN 0.489 nan 8.360 nan 0.000 0.505 321 T N 2.465 116.654 114.554 -0.608 0.000 3.781 321 T HA 0.082 4.407 4.350 -0.042 0.000 0.286 321 T C -0.935 173.477 174.700 -0.480 0.000 1.277 321 T CA -0.407 61.356 62.100 -0.562 0.000 1.136 321 T CB -0.709 67.886 68.868 -0.455 0.000 1.202 321 T HN 0.087 nan 8.240 nan 0.000 0.884 322 Y N 1.347 121.520 120.300 -0.212 0.000 2.620 322 Y HA 0.127 4.651 4.550 -0.043 0.000 0.330 322 Y C 1.210 176.982 175.900 -0.212 0.000 1.186 322 Y CA -1.199 56.790 58.100 -0.184 0.000 1.467 322 Y CB 0.098 38.484 38.460 -0.123 0.000 1.262 322 Y HN 0.432 nan 8.280 nan 0.000 0.550 323 L N 1.156 122.353 121.223 -0.042 0.000 2.616 323 L HA 0.151 4.465 4.340 -0.042 0.000 0.229 323 L C 0.526 177.378 176.870 -0.030 0.000 1.110 323 L CA 0.065 54.844 54.840 -0.102 0.000 0.884 323 L CB 0.121 42.100 42.059 -0.132 0.000 1.115 323 L HN 0.566 nan 8.230 nan 0.000 0.481 324 D N -0.013 120.381 120.400 -0.009 0.000 2.383 324 D HA 0.276 4.891 4.640 -0.042 0.000 0.248 324 D C -0.384 175.908 176.300 -0.013 0.000 1.170 324 D CA 0.357 54.350 54.000 -0.012 0.000 0.977 324 D CB 1.361 42.145 40.800 -0.027 0.000 1.120 324 D HN -0.198 nan 8.370 nan 0.000 0.481 325 T N 1.935 116.476 114.554 -0.022 0.000 3.011 325 T HA 0.437 4.762 4.350 -0.042 0.000 0.303 325 T C -2.515 172.155 174.700 -0.051 0.000 0.997 325 T CA -1.036 61.044 62.100 -0.034 0.000 1.007 325 T CB 2.061 70.907 68.868 -0.037 0.000 1.017 325 T HN 0.164 nan 8.240 nan 0.000 0.443 326 P HA 0.526 nan 4.420 nan 0.000 0.274 326 P C -0.534 176.743 177.300 -0.037 0.000 1.260 326 P CA -0.671 62.401 63.100 -0.046 0.000 0.793 326 P CB 0.582 32.252 31.700 -0.051 0.000 1.048 327 R N -1.783 118.706 120.500 -0.019 0.000 2.692 327 R HA 0.624 4.938 4.340 -0.042 0.000 0.269 327 R C -3.073 173.240 176.300 0.022 0.000 1.030 327 R CA -1.830 54.271 56.100 0.001 0.000 0.882 327 R CB 0.421 30.754 30.300 0.055 0.000 1.250 327 R HN 0.160 nan 8.270 nan 0.000 0.465 328 P HA 0.224 nan 4.420 nan 0.000 0.317 328 P C -0.924 176.450 177.300 0.123 0.000 1.307 328 P CA -0.391 62.745 63.100 0.060 0.000 0.749 328 P CB 0.257 31.974 31.700 0.029 0.000 1.377 329 D N -0.008 120.449 120.400 0.096 0.000 2.399 329 D HA 0.073 4.688 4.640 -0.042 0.000 0.241 329 D C -0.029 176.332 176.300 0.101 0.000 1.133 329 D CA 0.411 54.453 54.000 0.070 0.000 0.890 329 D CB -0.193 40.627 40.800 0.034 0.000 1.201 329 D HN 0.209 nan 8.370 nan 0.000 0.432 330 D N 0.038 120.398 120.400 -0.067 0.000 2.472 330 D HA 0.259 4.873 4.640 -0.042 0.000 0.237 330 D C 1.610 177.785 176.300 -0.207 0.000 1.141 330 D CA 0.785 54.581 54.000 -0.339 0.000 0.875 330 D CB 0.711 41.327 40.800 -0.308 0.000 1.192 330 D HN 0.596 nan 8.370 nan 0.000 0.450 331 G N 1.410 110.020 108.800 -0.317 0.000 2.220 331 G HA2 -0.377 3.558 3.960 -0.042 0.000 0.269 331 G HA3 -0.377 3.558 3.960 -0.042 0.000 0.269 331 G C 1.096 176.060 174.900 0.107 0.000 0.977 331 G CA 1.064 46.133 45.100 -0.050 0.000 0.634 331 G HN 0.609 nan 8.290 nan 0.000 0.539 332 S N -0.621 115.193 115.700 0.191 0.000 2.528 332 S HA 0.389 4.833 4.470 -0.042 0.000 0.219 332 S C 1.068 175.730 174.600 0.103 0.000 0.985 332 S CA 0.175 58.449 58.200 0.123 0.000 0.914 332 S CB 0.093 63.352 63.200 0.098 0.000 0.776 332 S HN 0.520 nan 8.310 nan 0.000 0.526 333 I N 4.338 124.996 120.570 0.148 0.000 2.406 333 I HA 0.114 4.258 4.170 -0.042 0.000 0.293 333 I C 0.786 176.924 176.117 0.035 0.000 1.101 333 I CA -0.285 61.019 61.300 0.007 0.000 1.334 333 I CB 0.319 38.209 38.000 -0.183 0.000 1.421 333 I HN 0.275 nan 8.210 nan 0.000 0.513 334 T N 2.757 117.317 114.554 0.010 0.000 2.882 334 T HA 0.713 5.038 4.350 -0.042 0.000 0.287 334 T C 0.465 175.163 174.700 -0.004 0.000 1.014 334 T CA 0.075 62.180 62.100 0.009 0.000 1.049 334 T CB 1.824 70.693 68.868 0.002 0.000 1.001 334 T HN 1.022 nan 8.240 nan 0.000 0.525 335 G N 1.945 110.744 108.800 -0.002 0.000 2.549 335 G HA2 0.155 4.089 3.960 -0.042 0.000 0.404 335 G HA3 0.155 4.089 3.960 -0.042 0.000 0.404 335 G C -2.726 172.171 174.900 -0.005 0.000 1.292 335 G CA -0.489 44.606 45.100 -0.009 0.000 0.935 335 G HN 0.890 nan 8.290 nan 0.000 0.512 336 P HA 0.407 nan 4.420 nan 0.000 0.307 336 P C 1.301 178.595 177.300 -0.010 0.000 1.306 336 P CA 0.189 63.284 63.100 -0.010 0.000 0.742 336 P CB 0.091 31.781 31.700 -0.016 0.000 1.349 337 c N -0.484 118.111 118.600 -0.009 0.000 2.419 337 c HA -0.060 4.484 4.570 -0.042 0.000 0.283 337 c C 2.137 176.211 174.090 -0.026 0.000 1.373 337 c CA 0.826 57.152 56.329 -0.006 0.000 1.781 337 c CB -1.426 41.086 42.510 0.003 0.000 1.886 337 c HN 0.613 nan 8.230 nan 0.000 0.520 338 E N 0.655 120.829 120.200 -0.043 0.000 2.478 338 E HA 0.053 4.377 4.350 -0.042 0.000 0.194 338 E C 0.481 177.045 176.600 -0.060 0.000 1.045 338 E CA 0.179 56.543 56.400 -0.061 0.000 0.868 338 E CB -0.269 29.386 29.700 -0.075 0.000 0.885 338 E HN 0.396 nan 8.360 nan 0.000 0.505 339 S N 2.434 118.103 115.700 -0.052 0.000 2.549 339 S HA 0.041 4.485 4.470 -0.042 0.000 0.286 339 S C 0.951 175.503 174.600 -0.080 0.000 1.314 339 S CA -0.444 57.720 58.200 -0.059 0.000 1.062 339 S CB 0.679 63.849 63.200 -0.050 0.000 0.865 339 S HN 0.190 nan 8.310 nan 0.000 0.498 340 N N 2.758 121.413 118.700 -0.075 0.000 2.022 340 N HA -0.052 4.662 4.740 -0.042 0.000 0.195 340 N C 1.715 177.145 175.510 -0.133 0.000 1.063 340 N CA 1.733 54.737 53.050 -0.077 0.000 0.851 340 N CB -0.596 37.872 38.487 -0.032 0.000 1.050 340 N HN 0.691 nan 8.380 nan 0.000 0.425 341 G N -0.503 108.217 108.800 -0.132 0.000 2.732 341 G HA2 0.087 4.021 3.960 -0.042 0.000 0.206 341 G HA3 0.087 4.021 3.960 -0.042 0.000 0.206 341 G C -0.153 174.704 174.900 -0.072 0.000 1.253 341 G CA -0.073 44.981 45.100 -0.077 0.000 0.796 341 G HN 0.131 nan 8.290 nan 0.000 0.616 342 D N 0.148 120.494 120.400 -0.091 0.000 2.277 342 D HA 0.419 5.034 4.640 -0.042 0.000 0.250 342 D C 0.105 176.352 176.300 -0.087 0.000 1.032 342 D CA -0.290 53.667 54.000 -0.072 0.000 0.947 342 D CB 1.623 42.391 40.800 -0.053 0.000 1.159 342 D HN 0.206 nan 8.370 nan 0.000 0.460 343 K N -0.152 120.207 120.400 -0.067 0.000 3.209 343 K HA -0.189 4.106 4.320 -0.042 0.000 0.289 343 K C 1.175 177.725 176.600 -0.084 0.000 1.191 343 K CA 0.644 56.890 56.287 -0.068 0.000 0.851 343 K CB -1.214 31.252 32.500 -0.057 0.000 1.242 343 K HN 0.612 nan 8.250 nan 0.000 0.480 344 G N 0.740 109.485 108.800 -0.091 0.000 2.534 344 G HA2 -0.116 3.819 3.960 -0.042 0.000 0.217 344 G HA3 -0.116 3.819 3.960 -0.042 0.000 0.217 344 G C 0.428 175.247 174.900 -0.134 0.000 1.128 344 G CA 0.581 45.619 45.100 -0.104 0.000 0.784 344 G HN 0.461 nan 8.290 nan 0.000 0.542 345 S N -0.365 115.255 115.700 -0.133 0.000 2.601 345 S HA 0.591 5.035 4.470 -0.042 0.000 0.271 345 S C 0.559 175.084 174.600 -0.124 0.000 1.305 345 S CA 0.292 58.396 58.200 -0.160 0.000 1.022 345 S CB 1.367 64.479 63.200 -0.146 0.000 0.940 345 S HN 1.721 nan 8.310 nan 0.000 0.525 346 G N 0.510 109.236 108.800 -0.123 0.000 2.829 346 G HA2 0.432 4.367 3.960 -0.042 0.000 0.628 346 G HA3 0.432 4.367 3.960 -0.042 0.000 0.628 346 G C -0.047 174.803 174.900 -0.085 0.000 1.412 346 G CA -0.293 44.755 45.100 -0.088 0.000 0.864 346 G HN 2.228 nan 8.290 nan 0.000 0.544 347 G N -1.479 107.292 108.800 -0.049 0.000 2.342 347 G HA2 0.706 4.641 3.960 -0.042 0.000 0.297 347 G HA3 0.706 4.641 3.960 -0.042 0.000 0.297 347 G C -1.517 173.391 174.900 0.013 0.000 1.313 347 G CA 0.136 45.217 45.100 -0.032 0.000 0.830 347 G HN 1.829 nan 8.290 nan 0.000 0.506 348 I N -0.192 120.387 120.570 0.014 0.000 2.785 348 I HA 0.406 4.551 4.170 -0.042 0.000 0.293 348 I C -0.464 175.593 176.117 -0.099 0.000 1.446 348 I CA -0.859 60.468 61.300 0.045 0.000 1.028 348 I CB 2.159 40.203 38.000 0.072 0.000 1.349 348 I HN 0.595 nan 8.210 nan 0.000 0.438 349 K N 4.244 124.388 120.400 -0.427 0.000 2.401 349 K HA 0.444 4.738 4.320 -0.042 0.000 0.278 349 K C -0.285 176.233 176.600 -0.136 0.000 1.018 349 K CA 0.128 56.136 56.287 -0.466 0.000 0.981 349 K CB 0.833 32.710 32.500 -1.040 0.000 0.933 349 K HN 0.761 nan 8.250 nan 0.000 0.477 350 G N 2.050 110.850 108.800 0.001 0.000 2.590 350 G HA2 0.473 4.407 3.960 -0.042 0.000 0.310 350 G HA3 0.473 4.407 3.960 -0.042 0.000 0.310 350 G C -0.323 174.692 174.900 0.193 0.000 1.347 350 G CA -0.803 44.360 45.100 0.106 0.000 0.963 350 G HN 0.758 nan 8.290 nan 0.000 0.494 351 G N -0.307 108.618 108.800 0.209 0.000 2.559 351 G HA2 0.465 4.400 3.960 -0.042 0.000 0.235 351 G HA3 0.465 4.400 3.960 -0.042 0.000 0.235 351 G C -0.923 174.183 174.900 0.343 0.000 1.266 351 G CA 0.128 45.368 45.100 0.233 0.000 0.847 351 G HN 1.131 nan 8.290 nan 0.000 0.583 352 F N 1.485 121.476 119.950 0.069 0.000 2.684 352 F HA 0.477 4.979 4.527 -0.042 0.000 0.329 352 F C -1.432 174.310 175.800 -0.097 0.000 1.094 352 F CA -1.078 56.881 58.000 -0.069 0.000 1.116 352 F CB 0.763 39.745 39.000 -0.030 0.000 1.366 352 F HN 0.644 nan 8.300 nan 0.000 0.567 353 V N 5.464 124.996 119.914 -0.636 0.000 3.147 353 V HA 0.580 4.674 4.120 -0.042 0.000 0.306 353 V C -1.499 174.222 176.094 -0.622 0.000 1.209 353 V CA -0.573 61.368 62.300 -0.599 0.000 1.023 353 V CB 2.601 34.341 31.823 -0.138 0.000 1.059 353 V HN 0.866 nan 8.190 nan 0.000 0.435 354 H N 2.767 121.683 119.070 -0.255 0.000 2.463 354 H HA 0.546 5.076 4.556 -0.043 0.000 0.332 354 H C -0.426 174.956 175.328 0.089 0.000 1.127 354 H CA -0.237 55.763 56.048 -0.080 0.000 1.238 354 H CB 1.529 31.244 29.762 -0.077 0.000 1.478 354 H HN 0.592 nan 8.280 nan 0.000 0.499 355 Q N 3.218 123.204 119.800 0.310 0.000 2.462 355 Q HA 0.274 4.588 4.340 -0.042 0.000 0.247 355 Q C -0.822 175.320 176.000 0.237 0.000 1.044 355 Q CA -0.825 55.161 55.803 0.304 0.000 0.803 355 Q CB 0.432 29.469 28.738 0.499 0.000 1.190 355 Q HN 0.606 nan 8.270 nan 0.000 0.507 356 R N 3.589 124.193 120.500 0.172 0.000 2.210 356 R HA 0.334 4.648 4.340 -0.042 0.000 0.338 356 R C -0.376 175.992 176.300 0.114 0.000 1.062 356 R CA 0.240 56.415 56.100 0.125 0.000 0.902 356 R CB 0.692 31.040 30.300 0.079 0.000 1.050 356 R HN 0.488 nan 8.270 nan 0.000 0.461 357 M N 0.960 120.633 119.600 0.121 0.000 2.654 357 M HA 0.333 4.787 4.480 -0.042 0.000 0.310 357 M C 1.331 177.670 176.300 0.064 0.000 1.211 357 M CA -0.387 54.971 55.300 0.097 0.000 0.947 357 M CB 1.709 34.380 32.600 0.117 0.000 1.647 357 M HN 0.674 nan 8.290 nan 0.000 0.481 358 A N 0.350 123.197 122.820 0.045 0.000 1.882 358 A HA -0.175 4.120 4.320 -0.042 0.000 0.220 358 A C 1.561 179.161 177.584 0.027 0.000 1.253 358 A CA 2.504 54.558 52.037 0.028 0.000 0.664 358 A CB -0.703 18.308 19.000 0.020 0.000 0.838 358 A HN 0.727 nan 8.150 nan 0.000 0.460 359 S N -1.188 114.531 115.700 0.031 0.000 2.809 359 S HA 0.378 4.823 4.470 -0.042 0.000 0.248 359 S C -0.228 174.397 174.600 0.042 0.000 1.071 359 S CA -0.357 57.860 58.200 0.028 0.000 1.059 359 S CB 0.083 63.293 63.200 0.017 0.000 0.923 359 S HN 0.556 nan 8.310 nan 0.000 0.516 360 K N 1.365 121.804 120.400 0.066 0.000 2.557 360 K HA 0.460 4.755 4.320 -0.042 0.000 0.257 360 K C -2.069 174.618 176.600 0.144 0.000 0.933 360 K CA -0.507 55.841 56.287 0.102 0.000 0.820 360 K CB 1.787 34.348 32.500 0.101 0.000 1.330 360 K HN 0.239 nan 8.250 nan 0.000 0.432 361 I N 2.656 123.318 120.570 0.154 0.000 2.389 361 I HA 0.470 4.615 4.170 -0.042 0.000 0.288 361 I C -0.143 176.057 176.117 0.139 0.000 0.999 361 I CA -0.298 61.096 61.300 0.158 0.000 1.129 361 I CB 1.497 39.569 38.000 0.120 0.000 1.288 361 I HN 0.713 nan 8.210 nan 0.000 0.444 362 G N 6.548 115.399 108.800 0.085 0.000 2.367 362 G HA2 0.531 4.466 3.960 -0.042 0.000 0.314 362 G HA3 0.531 4.466 3.960 -0.042 0.000 0.314 362 G C -0.764 173.981 174.900 -0.257 0.000 1.130 362 G CA -0.640 44.222 45.100 -0.397 0.000 0.864 362 G HN 0.619 nan 8.290 nan 0.000 0.486 363 R N 1.006 121.243 120.500 -0.437 0.000 2.337 363 R HA 0.264 4.578 4.340 -0.042 0.000 0.319 363 R C -1.374 174.593 176.300 -0.555 0.000 0.954 363 R CA -0.527 55.403 56.100 -0.284 0.000 0.840 363 R CB 1.656 31.948 30.300 -0.013 0.000 1.164 363 R HN 0.564 nan 8.270 nan 0.000 0.472 364 W N 3.347 124.367 121.300 -0.467 0.000 2.433 364 W HA 0.395 5.030 4.660 -0.040 0.000 0.315 364 W C -0.359 175.912 176.519 -0.413 0.000 1.087 364 W CA -0.175 56.920 57.345 -0.416 0.000 1.205 364 W CB 0.793 29.930 29.460 -0.539 0.000 1.288 364 W HN 0.446 nan 8.180 nan 0.000 0.504 365 Y N 0.947 121.381 120.300 0.224 0.000 2.605 365 Y HA 0.630 5.155 4.550 -0.042 0.000 0.343 365 Y C 0.358 176.381 175.900 0.206 0.000 1.036 365 Y CA -1.340 56.893 58.100 0.222 0.000 1.065 365 Y CB 2.058 40.595 38.460 0.129 0.000 1.288 365 Y HN 0.321 nan 8.280 nan 0.000 0.481 366 S N 1.328 117.235 115.700 0.346 0.000 2.599 366 S HA 0.940 5.384 4.470 -0.042 0.000 0.294 366 S C -1.084 173.646 174.600 0.217 0.000 1.094 366 S CA -1.017 57.349 58.200 0.277 0.000 0.931 366 S CB 2.691 65.990 63.200 0.165 0.000 1.093 366 S HN 0.873 nan 8.310 nan 0.000 0.488 367 R N -0.453 120.175 120.500 0.213 0.000 2.629 367 R HA 0.509 4.824 4.340 -0.042 0.000 0.266 367 R C -0.773 175.605 176.300 0.131 0.000 1.051 367 R CA -0.632 55.537 56.100 0.115 0.000 0.895 367 R CB 0.522 30.812 30.300 -0.015 0.000 1.246 367 R HN 0.807 nan 8.270 nan 0.000 0.459 368 T N 0.509 115.114 114.554 0.083 0.000 2.934 368 T HA -0.017 4.308 4.350 -0.042 0.000 0.321 368 T C 1.081 175.826 174.700 0.075 0.000 1.080 368 T CA -0.258 61.884 62.100 0.070 0.000 1.132 368 T CB 0.389 69.276 68.868 0.031 0.000 1.039 368 T HN 0.609 nan 8.240 nan 0.000 0.543 369 M N 1.667 121.307 119.600 0.068 0.000 2.200 369 M HA 0.155 4.610 4.480 -0.042 0.000 0.265 369 M C 1.475 177.802 176.300 0.045 0.000 1.066 369 M CA 0.842 56.181 55.300 0.066 0.000 1.127 369 M CB -0.659 31.971 32.600 0.050 0.000 1.379 369 M HN 0.826 nan 8.290 nan 0.000 0.420 370 S N -0.247 115.470 115.700 0.029 0.000 2.586 370 S HA 0.157 4.602 4.470 -0.042 0.000 0.274 370 S C 1.058 175.661 174.600 0.005 0.000 1.281 370 S CA -0.389 57.819 58.200 0.014 0.000 1.035 370 S CB 0.808 64.009 63.200 0.003 0.000 0.962 370 S HN 0.311 nan 8.310 nan 0.000 0.512 371 K N 1.981 122.383 120.400 0.003 0.000 2.288 371 K HA 0.014 4.308 4.320 -0.042 0.000 0.201 371 K C 0.979 177.570 176.600 -0.016 0.000 1.048 371 K CA 1.205 57.491 56.287 -0.001 0.000 0.956 371 K CB 0.062 32.565 32.500 0.006 0.000 0.746 371 K HN 0.615 nan 8.250 nan 0.000 0.461 372 T N -0.401 114.137 114.554 -0.025 0.000 2.958 372 T HA 0.152 4.477 4.350 -0.042 0.000 0.256 372 T C 0.132 174.793 174.700 -0.065 0.000 0.983 372 T CA -0.023 62.052 62.100 -0.041 0.000 0.924 372 T CB 0.762 69.610 68.868 -0.034 0.000 1.136 372 T HN -0.049 nan 8.240 nan 0.000 0.506 373 K N 1.324 121.686 120.400 -0.064 0.000 2.281 373 K HA 0.507 4.802 4.320 -0.042 0.000 0.242 373 K C -0.388 176.138 176.600 -0.124 0.000 0.971 373 K CA -0.856 55.374 56.287 -0.096 0.000 0.834 373 K CB 1.943 34.410 32.500 -0.055 0.000 1.181 373 K HN -0.109 nan 8.250 nan 0.000 0.435 374 R N 1.673 122.034 120.500 -0.232 0.000 4.680 374 R HA 0.209 4.524 4.340 -0.042 0.000 0.222 374 R C -0.384 175.876 176.300 -0.066 0.000 1.803 374 R CA -0.008 55.909 56.100 -0.305 0.000 1.560 374 R CB -0.042 29.687 30.300 -0.951 0.000 1.412 374 R HN 0.201 nan 8.270 nan 0.000 0.815 375 M N 0.478 120.077 119.600 -0.002 0.000 2.321 375 M HA 0.382 4.837 4.480 -0.042 0.000 0.315 375 M C 0.539 176.874 176.300 0.057 0.000 1.052 375 M CA -0.523 54.810 55.300 0.056 0.000 0.936 375 M CB 1.544 34.168 32.600 0.040 0.000 1.639 375 M HN 0.506 nan 8.290 nan 0.000 0.433 376 G N 2.827 111.671 108.800 0.074 0.000 2.819 376 G HA2 -0.019 3.915 3.960 -0.042 0.000 0.682 376 G HA3 -0.019 3.915 3.960 -0.042 0.000 0.682 376 G C -1.209 173.732 174.900 0.069 0.000 1.481 376 G CA -0.652 44.485 45.100 0.061 0.000 0.904 376 G HN 0.736 nan 8.290 nan 0.000 0.563 377 M N 0.843 120.472 119.600 0.049 0.000 2.255 377 M HA 0.640 5.095 4.480 -0.042 0.000 0.275 377 M C 0.020 176.327 176.300 0.012 0.000 1.050 377 M CA 0.423 55.754 55.300 0.052 0.000 0.978 377 M CB 1.683 34.312 32.600 0.048 0.000 1.761 377 M HN 1.761 nan 8.290 nan 0.000 0.479 378 G N 3.271 112.117 108.800 0.077 0.000 2.400 378 G HA2 0.655 4.590 3.960 -0.042 0.000 0.333 378 G HA3 0.655 4.590 3.960 -0.042 0.000 0.333 378 G C -2.030 172.867 174.900 -0.004 0.000 1.143 378 G CA -0.638 44.457 45.100 -0.007 0.000 0.914 378 G HN 0.747 nan 8.290 nan 0.000 0.480 379 L N 1.362 122.467 121.223 -0.197 0.000 2.295 379 L HA 0.723 5.037 4.340 -0.042 0.000 0.285 379 L C -1.245 175.475 176.870 -0.251 0.000 1.035 379 L CA -0.892 53.894 54.840 -0.091 0.000 0.806 379 L CB 0.684 42.681 42.059 -0.104 0.000 1.214 379 L HN 0.528 nan 8.230 nan 0.000 0.426 380 Y N 3.413 123.756 120.300 0.073 0.000 2.598 380 Y HA 0.808 5.332 4.550 -0.043 0.000 0.340 380 Y C -0.501 175.362 175.900 -0.062 0.000 1.038 380 Y CA -0.799 57.315 58.100 0.022 0.000 1.100 380 Y CB 2.247 40.718 38.460 0.020 0.000 1.281 380 Y HN 0.432 nan 8.280 nan 0.000 0.488 381 V N 1.514 121.379 119.914 -0.081 0.000 3.077 381 V HA 0.642 4.737 4.120 -0.042 0.000 0.299 381 V C -1.928 173.964 176.094 -0.337 0.000 1.276 381 V CA -0.722 61.269 62.300 -0.514 0.000 0.993 381 V CB 2.270 33.295 31.823 -1.330 0.000 1.076 381 V HN 0.790 nan 8.190 nan 0.000 0.434 382 K N 3.896 124.054 120.400 -0.403 0.000 2.501 382 K HA 0.647 4.942 4.320 -0.042 0.000 0.252 382 K C -2.251 174.117 176.600 -0.385 0.000 0.934 382 K CA -0.496 55.642 56.287 -0.247 0.000 0.797 382 K CB 1.951 34.405 32.500 -0.076 0.000 1.270 382 K HN 0.650 nan 8.250 nan 0.000 0.431 383 Y N 3.247 123.486 120.300 -0.102 0.000 2.331 383 Y HA 0.266 4.791 4.550 -0.043 0.000 0.338 383 Y C 0.105 175.986 175.900 -0.031 0.000 0.992 383 Y CA 0.088 58.149 58.100 -0.064 0.000 1.121 383 Y CB 1.120 39.544 38.460 -0.060 0.000 1.184 383 Y HN 0.789 nan 8.280 nan 0.000 0.469 384 D N 0.821 121.283 120.400 0.104 0.000 4.488 384 D HA -0.120 4.495 4.640 -0.042 0.000 0.303 384 D C 0.492 176.799 176.300 0.012 0.000 2.374 384 D CA 1.711 55.745 54.000 0.058 0.000 1.117 384 D CB -0.634 40.204 40.800 0.063 0.000 1.102 384 D HN 1.092 nan 8.370 nan 0.000 1.284 385 G N -0.174 108.624 108.800 -0.002 0.000 2.728 385 G HA2 0.121 4.055 3.960 -0.042 0.000 0.294 385 G HA3 0.121 4.055 3.960 -0.042 0.000 0.294 385 G C -1.192 173.669 174.900 -0.064 0.000 1.342 385 G CA 0.403 45.487 45.100 -0.028 0.000 0.866 385 G HN 0.866 nan 8.290 nan 0.000 0.534 386 D N 0.171 120.524 120.400 -0.079 0.000 2.381 386 D HA 0.630 5.244 4.640 -0.042 0.000 0.235 386 D C -1.090 175.101 176.300 -0.182 0.000 1.068 386 D CA -2.259 51.660 54.000 -0.136 0.000 0.832 386 D CB 1.765 42.531 40.800 -0.055 0.000 1.101 386 D HN 0.023 nan 8.370 nan 0.000 0.515 387 P HA -0.012 nan 4.420 nan 0.000 0.226 387 P C 0.932 178.112 177.300 -0.199 0.000 1.153 387 P CA 0.449 63.283 63.100 -0.442 0.000 0.777 387 P CB 0.130 31.208 31.700 -1.037 0.000 0.794 388 W N 0.271 121.433 121.300 -0.230 0.000 2.595 388 W HA 0.060 4.694 4.660 -0.043 0.000 0.257 388 W C 1.680 178.151 176.519 -0.079 0.000 1.267 388 W CA 1.706 58.983 57.345 -0.113 0.000 1.300 388 W CB -1.401 28.036 29.460 -0.039 0.000 1.120 388 W HN 0.167 nan 8.180 nan 0.000 0.618 389 T N -5.192 109.436 114.554 0.124 0.000 2.966 389 T HA 0.089 4.413 4.350 -0.042 0.000 0.254 389 T C -0.055 174.653 174.700 0.014 0.000 0.961 389 T CA -0.160 61.980 62.100 0.067 0.000 0.915 389 T CB 0.073 68.982 68.868 0.069 0.000 1.186 389 T HN -0.362 nan 8.240 nan 0.000 0.505 390 D N 3.061 123.451 120.400 -0.018 0.000 2.338 390 D HA 0.352 4.966 4.640 -0.042 0.000 0.255 390 D C 1.149 177.420 176.300 -0.049 0.000 1.237 390 D CA 0.133 54.110 54.000 -0.039 0.000 0.883 390 D CB 1.512 42.273 40.800 -0.065 0.000 1.087 390 D HN 0.436 nan 8.370 nan 0.000 0.485 391 S N 0.988 116.665 115.700 -0.037 0.000 2.548 391 S HA 0.001 4.445 4.470 -0.042 0.000 0.215 391 S C 0.567 175.126 174.600 -0.068 0.000 0.976 391 S CA -0.501 57.674 58.200 -0.041 0.000 0.908 391 S CB 0.181 63.369 63.200 -0.020 0.000 0.781 391 S HN 0.281 nan 8.310 nan 0.000 0.519 392 D N 3.145 123.506 120.400 -0.064 0.000 2.506 392 D HA 0.345 4.960 4.640 -0.042 0.000 0.234 392 D C 0.410 176.652 176.300 -0.096 0.000 1.143 392 D CA 0.548 54.508 54.000 -0.066 0.000 0.871 392 D CB 0.699 41.469 40.800 -0.050 0.000 1.190 392 D HN 0.472 nan 8.370 nan 0.000 0.459 393 A N 2.566 125.329 122.820 -0.094 0.000 2.498 393 A HA 0.157 4.452 4.320 -0.042 0.000 0.239 393 A C 0.021 177.552 177.584 -0.088 0.000 1.068 393 A CA -0.394 51.575 52.037 -0.114 0.000 0.766 393 A CB 0.184 19.132 19.000 -0.087 0.000 1.003 393 A HN 0.424 nan 8.150 nan 0.000 0.497 394 L N 1.655 122.812 121.223 -0.109 0.000 2.426 394 L HA 0.369 4.683 4.340 -0.042 0.000 0.271 394 L C 1.041 177.955 176.870 0.073 0.000 1.169 394 L CA 0.574 55.386 54.840 -0.047 0.000 0.836 394 L CB 0.631 42.624 42.059 -0.109 0.000 1.112 394 L HN 0.779 nan 8.230 nan 0.000 0.465 395 A N 4.176 127.024 122.820 0.048 0.000 2.451 395 A HA 0.345 4.639 4.320 -0.042 0.000 0.266 395 A C -0.322 177.280 177.584 0.031 0.000 1.119 395 A CA -0.438 51.618 52.037 0.032 0.000 0.786 395 A CB -0.263 18.727 19.000 -0.017 0.000 1.061 395 A HN 0.609 nan 8.150 nan 0.000 0.503 396 L N 3.785 124.997 121.223 -0.017 0.000 2.418 396 L HA 0.304 4.618 4.340 -0.042 0.000 0.274 396 L C 1.153 177.892 176.870 -0.218 0.000 1.135 396 L CA 1.144 55.800 54.840 -0.307 0.000 0.870 396 L CB 0.893 42.816 42.059 -0.227 0.000 1.154 396 L HN 0.656 nan 8.230 nan 0.000 0.462 397 S N 2.971 118.516 115.700 -0.258 0.000 2.514 397 S HA 0.577 5.021 4.470 -0.042 0.000 0.223 397 S C 0.469 175.051 174.600 -0.030 0.000 1.046 397 S CA 0.351 58.520 58.200 -0.051 0.000 0.914 397 S CB -0.040 63.225 63.200 0.108 0.000 0.807 397 S HN 1.104 nan 8.310 nan 0.000 0.497 398 G N -0.029 108.693 108.800 -0.129 0.000 2.355 398 G HA2 0.385 4.320 3.960 -0.042 0.000 0.296 398 G HA3 0.385 4.320 3.960 -0.042 0.000 0.296 398 G C -1.835 172.990 174.900 -0.126 0.000 1.507 398 G CA -0.523 44.531 45.100 -0.077 0.000 0.823 398 G HN 0.211 nan 8.290 nan 0.000 0.569 399 V N 2.369 122.243 119.914 -0.067 0.000 2.353 399 V HA 0.246 4.341 4.120 -0.042 0.000 0.264 399 V C 1.335 177.377 176.094 -0.086 0.000 1.049 399 V CA -0.082 62.178 62.300 -0.066 0.000 0.896 399 V CB 0.814 32.628 31.823 -0.016 0.000 1.025 399 V HN 0.782 nan 8.190 nan 0.000 0.475 400 M N 3.788 123.268 119.600 -0.201 0.000 2.248 400 M HA 0.104 4.559 4.480 -0.042 0.000 0.265 400 M C 0.152 176.396 176.300 -0.092 0.000 1.079 400 M CA 1.362 56.423 55.300 -0.398 0.000 1.150 400 M CB 0.302 32.478 32.600 -0.706 0.000 1.366 400 M HN 0.435 nan 8.290 nan 0.000 0.433 401 V N 0.925 120.816 119.914 -0.039 0.000 2.525 401 V HA 0.221 4.316 4.120 -0.042 0.000 0.299 401 V C 0.055 176.159 176.094 0.017 0.000 1.034 401 V CA -1.109 61.204 62.300 0.022 0.000 0.863 401 V CB 1.570 33.424 31.823 0.052 0.000 0.999 401 V HN 0.398 nan 8.190 nan 0.000 0.423 402 S N 4.753 120.460 115.700 0.012 0.000 2.584 402 S HA 0.150 4.594 4.470 -0.042 0.000 0.270 402 S C 1.201 175.816 174.600 0.025 0.000 1.346 402 S CA -0.077 58.131 58.200 0.014 0.000 1.018 402 S CB 0.605 63.807 63.200 0.005 0.000 0.899 402 S HN 0.727 nan 8.310 nan 0.000 0.542 403 M N 1.013 120.629 119.600 0.025 0.000 2.331 403 M HA -0.100 4.354 4.480 -0.042 0.000 0.260 403 M C 1.346 177.664 176.300 0.031 0.000 1.072 403 M CA 1.722 57.040 55.300 0.029 0.000 1.065 403 M CB -0.882 31.733 32.600 0.025 0.000 1.392 403 M HN 0.853 nan 8.290 nan 0.000 0.427 404 E N -0.103 120.112 120.200 0.025 0.000 2.442 404 E HA 0.055 4.379 4.350 -0.042 0.000 0.195 404 E C 0.073 176.693 176.600 0.033 0.000 1.030 404 E CA 0.355 56.770 56.400 0.025 0.000 0.869 404 E CB 0.160 29.869 29.700 0.015 0.000 0.857 404 E HN 0.452 nan 8.360 nan 0.000 0.505 405 E N 0.589 120.812 120.200 0.040 0.000 2.222 405 E HA 0.281 4.605 4.350 -0.042 0.000 0.267 405 E C -2.428 174.224 176.600 0.087 0.000 0.963 405 E CA -2.456 53.974 56.400 0.051 0.000 0.837 405 E CB 1.100 30.823 29.700 0.038 0.000 1.183 405 E HN -0.077 nan 8.360 nan 0.000 0.403 406 P HA 0.179 nan 4.420 nan 0.000 0.275 406 P C -0.448 176.998 177.300 0.242 0.000 1.227 406 P CA -0.317 62.911 63.100 0.214 0.000 0.781 406 P CB 0.673 32.468 31.700 0.158 0.000 0.906 407 G N 2.321 111.319 108.800 0.330 0.000 3.003 407 G HA2 0.383 4.318 3.960 -0.042 0.000 0.293 407 G HA3 0.383 4.318 3.960 -0.042 0.000 0.293 407 G C -0.792 174.331 174.900 0.372 0.000 1.553 407 G CA -0.415 44.860 45.100 0.292 0.000 1.078 407 G HN 0.324 nan 8.290 nan 0.000 0.550 408 W N 0.941 122.309 121.300 0.112 0.000 1.915 408 W HA 0.481 5.117 4.660 -0.040 0.000 0.645 408 W C 0.428 177.142 176.519 0.325 0.000 1.464 408 W CA -0.592 56.860 57.345 0.178 0.000 0.979 408 W CB -0.585 28.930 29.460 0.092 0.000 3.499 408 W HN 0.311 nan 8.180 nan 0.000 0.750 409 Y N 1.643 122.207 120.300 0.440 0.000 2.578 409 Y HA 0.232 4.756 4.550 -0.043 0.000 0.339 409 Y C 0.807 176.903 175.900 0.327 0.000 1.231 409 Y CA -0.671 57.639 58.100 0.349 0.000 1.461 409 Y CB -0.161 38.531 38.460 0.386 0.000 1.323 409 Y HN 0.028 nan 8.280 nan 0.000 0.590 410 S N 3.468 119.387 115.700 0.366 0.000 2.599 410 S HA 0.921 5.366 4.470 -0.042 0.000 0.287 410 S C -1.169 173.606 174.600 0.292 0.000 1.105 410 S CA -0.830 57.509 58.200 0.231 0.000 0.899 410 S CB 2.177 65.449 63.200 0.120 0.000 1.100 410 S HN 0.483 nan 8.310 nan 0.000 0.482 411 F N -1.609 118.513 119.950 0.287 0.000 2.645 411 F HA 0.922 5.423 4.527 -0.043 0.000 0.310 411 F C -0.095 175.911 175.800 0.342 0.000 1.102 411 F CA -0.969 57.203 58.000 0.285 0.000 0.952 411 F CB 0.919 40.103 39.000 0.306 0.000 1.326 411 F HN 0.889 nan 8.300 nan 0.000 0.456 412 G N 0.491 109.587 108.800 0.494 0.000 2.441 412 G HA2 0.760 4.695 3.960 -0.042 0.000 0.334 412 G HA3 0.760 4.695 3.960 -0.042 0.000 0.334 412 G C -1.732 173.546 174.900 0.630 0.000 1.161 412 G CA -0.890 44.439 45.100 0.382 0.000 0.935 412 G HN 1.188 nan 8.290 nan 0.000 0.488 413 F N -1.955 118.141 119.950 0.243 0.000 2.807 413 F HA 0.725 5.228 4.527 -0.040 0.000 0.316 413 F C -1.251 174.641 175.800 0.154 0.000 1.162 413 F CA -1.321 56.822 58.000 0.239 0.000 0.910 413 F CB 1.447 40.651 39.000 0.340 0.000 1.314 413 F HN 0.434 nan 8.300 nan 0.000 0.454 414 E N 2.288 122.632 120.200 0.240 0.000 2.260 414 E HA 0.493 4.817 4.350 -0.042 0.000 0.266 414 E C -1.158 175.538 176.600 0.161 0.000 0.887 414 E CA -0.711 55.730 56.400 0.069 0.000 0.777 414 E CB 2.840 32.599 29.700 0.099 0.000 1.205 414 E HN 0.516 nan 8.360 nan 0.000 0.414 415 I N 2.775 123.385 120.570 0.068 0.000 2.472 415 I HA 0.190 4.335 4.170 -0.042 0.000 0.290 415 I C 0.251 176.398 176.117 0.050 0.000 1.016 415 I CA -0.653 60.709 61.300 0.104 0.000 1.348 415 I CB 0.584 38.626 38.000 0.070 0.000 1.417 415 I HN 0.205 nan 8.210 nan 0.000 0.521 416 K N 4.423 124.853 120.400 0.051 0.000 2.281 416 K HA 0.325 4.619 4.320 -0.042 0.000 0.272 416 K C -0.695 175.912 176.600 0.012 0.000 1.048 416 K CA -0.714 55.589 56.287 0.026 0.000 0.898 416 K CB 1.453 33.964 32.500 0.019 0.000 1.128 416 K HN 0.444 nan 8.250 nan 0.000 0.460 417 D N 2.025 122.427 120.400 0.003 0.000 2.414 417 D HA 0.079 4.693 4.640 -0.042 0.000 0.259 417 D C 1.118 177.418 176.300 -0.001 0.000 1.269 417 D CA -0.273 53.725 54.000 -0.003 0.000 1.028 417 D CB 0.970 41.764 40.800 -0.010 0.000 1.093 417 D HN 0.252 nan 8.370 nan 0.000 0.545 418 K N -0.203 120.195 120.400 -0.003 0.000 2.032 418 K HA -0.127 4.167 4.320 -0.042 0.000 0.209 418 K C 1.085 177.686 176.600 0.000 0.000 1.048 418 K CA 1.405 57.691 56.287 -0.002 0.000 0.927 418 K CB 0.093 32.591 32.500 -0.003 0.000 0.712 418 K HN 0.258 nan 8.250 nan 0.000 0.441 419 K N -0.895 119.505 120.400 0.000 0.000 2.483 419 K HA 0.111 4.405 4.320 -0.042 0.000 0.206 419 K C -0.390 176.213 176.600 0.004 0.000 1.086 419 K CA -0.190 56.098 56.287 0.002 0.000 1.052 419 K CB 1.054 33.554 32.500 -0.000 0.000 0.904 419 K HN 0.256 nan 8.250 nan 0.000 0.557 420 c N -1.236 117.367 118.600 0.005 0.000 3.241 420 c HA 0.549 5.093 4.570 -0.042 0.000 0.312 420 c C -1.508 172.586 174.090 0.007 0.000 1.350 420 c CA -1.338 54.996 56.329 0.008 0.000 1.415 420 c CB 1.509 44.023 42.510 0.007 0.000 1.770 420 c HN 0.029 nan 8.230 nan 0.000 0.466 421 D N 1.244 121.652 120.400 0.014 0.000 2.198 421 D HA 0.500 5.115 4.640 -0.042 0.000 0.245 421 D C -0.504 175.788 176.300 -0.013 0.000 1.079 421 D CA -0.053 53.955 54.000 0.014 0.000 0.854 421 D CB 2.015 42.838 40.800 0.037 0.000 1.148 421 D HN 0.499 nan 8.370 nan 0.000 0.456 422 V N 5.267 125.153 119.914 -0.046 0.000 2.333 422 V HA 0.254 4.348 4.120 -0.042 0.000 0.274 422 V C -2.079 173.900 176.094 -0.192 0.000 1.028 422 V CA -1.523 60.705 62.300 -0.120 0.000 0.851 422 V CB 1.275 33.015 31.823 -0.138 0.000 1.000 422 V HN 0.371 nan 8.190 nan 0.000 0.456 423 P HA 0.362 nan 4.420 nan 0.000 0.280 423 P C -0.751 176.251 177.300 -0.496 0.000 1.244 423 P CA -0.153 62.807 63.100 -0.233 0.000 0.784 423 P CB 1.023 32.684 31.700 -0.065 0.000 0.913 424 c N 3.595 121.861 118.600 -0.557 0.000 3.080 424 c HA 0.634 5.178 4.570 -0.042 0.000 0.307 424 c C -0.434 173.448 174.090 -0.347 0.000 1.311 424 c CA -0.539 55.364 56.329 -0.709 0.000 1.533 424 c CB 1.866 43.597 42.510 -1.298 0.000 1.970 424 c HN 0.443 nan 8.230 nan 0.000 0.467 425 I N 1.968 122.514 120.570 -0.041 0.000 2.512 425 I HA 0.443 4.588 4.170 -0.042 0.000 0.287 425 I C 0.446 176.603 176.117 0.066 0.000 1.069 425 I CA 0.373 61.727 61.300 0.090 0.000 1.056 425 I CB 1.187 39.290 38.000 0.172 0.000 1.229 425 I HN 0.921 nan 8.210 nan 0.000 0.429 426 G N 6.592 115.244 108.800 -0.247 0.000 2.451 426 G HA2 0.765 4.700 3.960 -0.042 0.000 0.303 426 G HA3 0.765 4.700 3.960 -0.042 0.000 0.303 426 G C -0.696 173.839 174.900 -0.608 0.000 1.166 426 G CA -0.397 44.376 45.100 -0.545 0.000 0.884 426 G HN 0.486 nan 8.290 nan 0.000 0.514 427 I N 0.369 120.863 120.570 -0.127 0.000 2.478 427 I HA 0.214 4.359 4.170 -0.042 0.000 0.287 427 I C 0.010 176.256 176.117 0.216 0.000 1.042 427 I CA -0.572 60.764 61.300 0.059 0.000 1.067 427 I CB 2.377 40.446 38.000 0.114 0.000 1.233 427 I HN 0.503 nan 8.210 nan 0.000 0.431 428 E N 7.553 127.958 120.200 0.342 0.000 2.265 428 E HA 0.228 4.552 4.350 -0.042 0.000 0.272 428 E C -0.841 175.879 176.600 0.200 0.000 1.067 428 E CA -0.132 56.462 56.400 0.325 0.000 0.900 428 E CB 0.643 30.592 29.700 0.415 0.000 1.017 428 E HN 0.538 nan 8.360 nan 0.000 0.431 429 M N 5.382 125.013 119.600 0.053 0.000 2.325 429 M HA 0.203 4.658 4.480 -0.042 0.000 0.305 429 M C -0.832 175.233 176.300 -0.390 0.000 1.047 429 M CA -0.680 54.582 55.300 -0.063 0.000 0.981 429 M CB 1.302 33.884 32.600 -0.031 0.000 1.307 429 M HN 0.200 nan 8.290 nan 0.000 0.418 430 V N 2.354 121.907 119.914 -0.601 0.000 2.740 430 V HA 0.009 4.103 4.120 -0.042 0.000 0.303 430 V C 0.528 176.098 176.094 -0.874 0.000 1.054 430 V CA -0.087 61.620 62.300 -0.988 0.000 1.106 430 V CB 0.306 31.017 31.823 -1.853 0.000 0.957 430 V HN 0.555 nan 8.190 nan 0.000 0.486 431 H N 2.948 121.696 119.070 -0.537 0.000 2.741 431 H HA 0.316 4.846 4.556 -0.043 0.000 0.282 431 H C -0.733 174.198 175.328 -0.662 0.000 1.122 431 H CA -0.579 55.184 56.048 -0.476 0.000 1.293 431 H CB 0.841 30.367 29.762 -0.394 0.000 1.415 431 H HN 0.598 nan 8.280 nan 0.000 0.472 432 D N 2.216 122.398 120.400 -0.363 0.000 2.414 432 D HA 0.229 4.844 4.640 -0.042 0.000 0.232 432 D C 0.809 177.036 176.300 -0.122 0.000 1.070 432 D CA -0.596 53.295 54.000 -0.182 0.000 0.839 432 D CB 0.909 41.769 40.800 0.100 0.000 1.079 432 D HN 0.710 nan 8.370 nan 0.000 0.521 433 G N 2.278 110.965 108.800 -0.190 0.000 3.899 433 G HA2 0.535 4.469 3.960 -0.042 0.000 0.293 433 G HA3 0.535 4.469 3.960 -0.042 0.000 0.293 433 G C 0.697 175.536 174.900 -0.102 0.000 1.054 433 G CA 0.043 45.034 45.100 -0.181 0.000 0.846 433 G HN 0.852 nan 8.290 nan 0.000 0.525 434 G N 1.012 109.792 108.800 -0.032 0.000 2.828 434 G HA2 -0.212 3.722 3.960 -0.042 0.000 0.463 434 G HA3 -0.212 3.722 3.960 -0.042 0.000 0.463 434 G C 0.804 175.671 174.900 -0.055 0.000 1.394 434 G CA 0.047 45.130 45.100 -0.029 0.000 0.862 434 G HN 0.832 nan 8.290 nan 0.000 0.540 435 K N -0.479 119.889 120.400 -0.053 0.000 2.439 435 K HA 0.129 4.423 4.320 -0.042 0.000 0.197 435 K C 1.211 177.800 176.600 -0.018 0.000 1.041 435 K CA 1.664 57.919 56.287 -0.052 0.000 0.970 435 K CB 0.206 32.677 32.500 -0.049 0.000 0.773 435 K HN 0.400 nan 8.250 nan 0.000 0.479 436 E N 1.117 121.307 120.200 -0.016 0.000 2.494 436 E HA 0.025 4.349 4.350 -0.042 0.000 0.193 436 E C 0.133 176.748 176.600 0.026 0.000 1.074 436 E CA 0.330 56.736 56.400 0.010 0.000 0.867 436 E CB 0.548 30.250 29.700 0.004 0.000 0.924 436 E HN 0.335 nan 8.360 nan 0.000 0.502 437 T N -0.762 113.782 114.554 -0.017 0.000 2.618 437 T HA 0.334 4.659 4.350 -0.042 0.000 0.293 437 T C -1.207 173.422 174.700 -0.118 0.000 1.093 437 T CA -0.951 61.117 62.100 -0.053 0.000 1.061 437 T CB 0.558 69.295 68.868 -0.218 0.000 1.498 437 T HN 0.211 nan 8.240 nan 0.000 0.494 438 W N 1.493 122.543 121.300 -0.416 0.000 2.129 438 W HA 0.513 5.151 4.660 -0.037 0.000 0.349 438 W C -0.480 175.912 176.519 -0.211 0.000 1.279 438 W CA -0.435 56.616 57.345 -0.490 0.000 1.306 438 W CB -0.210 28.632 29.460 -1.031 0.000 1.140 438 W HN 0.629 nan 8.180 nan 0.000 0.613 439 H N 1.238 120.331 119.070 0.038 0.000 3.108 439 H HA 0.301 4.832 4.556 -0.042 0.000 0.301 439 H C -1.358 174.018 175.328 0.078 0.000 1.139 439 H CA 0.086 56.091 56.048 -0.071 0.000 1.552 439 H CB 1.599 31.285 29.762 -0.128 0.000 1.663 439 H HN 0.492 nan 8.280 nan 0.000 0.517 440 S N 2.646 118.329 115.700 -0.028 0.000 2.851 440 S HA 0.909 5.354 4.470 -0.042 0.000 0.313 440 S C -1.367 173.233 174.600 -0.001 0.000 1.163 440 S CA -0.032 58.212 58.200 0.072 0.000 0.850 440 S CB 1.811 65.143 63.200 0.220 0.000 1.245 440 S HN 0.742 nan 8.310 nan 0.000 0.558 441 A N 0.319 123.219 122.820 0.133 0.000 2.475 441 A HA 0.899 5.194 4.320 -0.042 0.000 0.301 441 A C -0.299 177.370 177.584 0.141 0.000 1.059 441 A CA -0.223 51.775 52.037 -0.065 0.000 0.710 441 A CB 1.171 20.117 19.000 -0.089 0.000 1.288 441 A HN 1.243 nan 8.150 nan 0.000 0.408 442 A N 0.319 123.132 122.820 -0.011 0.000 2.239 442 A HA 0.843 5.138 4.320 -0.042 0.000 0.303 442 A C 0.092 177.766 177.584 0.149 0.000 1.114 442 A CA -0.314 51.815 52.037 0.153 0.000 0.871 442 A CB 0.527 19.612 19.000 0.143 0.000 1.201 442 A HN 0.934 nan 8.150 nan 0.000 0.506 443 T N 0.901 115.561 114.554 0.176 0.000 2.906 443 T HA 0.577 4.902 4.350 -0.042 0.000 0.302 443 T C -0.326 174.450 174.700 0.127 0.000 1.002 443 T CA 0.156 62.372 62.100 0.193 0.000 0.988 443 T CB 1.072 70.072 68.868 0.220 0.000 0.972 443 T HN 1.069 nan 8.240 nan 0.000 0.447 444 A N 3.738 126.645 122.820 0.146 0.000 2.331 444 A HA 0.793 5.088 4.320 -0.042 0.000 0.283 444 A C -0.367 177.321 177.584 0.174 0.000 1.142 444 A CA -0.449 51.678 52.037 0.151 0.000 0.812 444 A CB -0.013 19.121 19.000 0.223 0.000 1.074 444 A HN 0.788 nan 8.150 nan 0.000 0.497 445 I N 2.184 122.823 120.570 0.116 0.000 2.410 445 I HA 0.306 4.451 4.170 -0.042 0.000 0.286 445 I C -1.084 175.047 176.117 0.024 0.000 1.009 445 I CA 0.072 61.467 61.300 0.159 0.000 1.111 445 I CB 1.262 39.368 38.000 0.176 0.000 1.262 445 I HN 0.611 nan 8.210 nan 0.000 0.443 446 Y N 4.521 124.840 120.300 0.031 0.000 2.341 446 Y HA 0.590 5.115 4.550 -0.041 0.000 0.337 446 Y C 0.069 175.806 175.900 -0.271 0.000 1.014 446 Y CA -0.433 57.653 58.100 -0.024 0.000 1.111 446 Y CB 1.550 40.086 38.460 0.127 0.000 1.194 446 Y HN 0.479 nan 8.280 nan 0.000 0.462 447 c N 3.305 121.677 118.600 -0.380 0.000 2.667 447 c HA 0.425 4.969 4.570 -0.042 0.000 0.323 447 c C -0.294 173.129 174.090 -1.112 0.000 1.214 447 c CA -1.213 54.635 56.329 -0.803 0.000 1.721 447 c CB 1.524 43.740 42.510 -0.490 0.000 2.275 447 c HN 0.735 nan 8.230 nan 0.000 0.491 448 L N 4.053 124.420 121.223 -1.427 0.000 2.500 448 L HA 0.403 4.717 4.340 -0.042 0.000 0.272 448 L C -0.044 176.581 176.870 -0.409 0.000 1.149 448 L CA 1.188 55.498 54.840 -0.883 0.000 0.897 448 L CB -0.220 41.490 42.059 -0.581 0.000 1.178 448 L HN 0.779 nan 8.230 nan 0.000 0.473 449 M N 4.773 124.227 119.600 -0.244 0.000 2.265 449 M HA 0.677 5.132 4.480 -0.042 0.000 0.262 449 M C 0.033 176.301 176.300 -0.053 0.000 1.026 449 M CA -0.124 55.097 55.300 -0.131 0.000 0.987 449 M CB 1.204 33.723 32.600 -0.136 0.000 1.937 449 M HN 0.755 nan 8.290 nan 0.000 0.481 450 G N 2.076 110.862 108.800 -0.024 0.000 2.642 450 G HA2 -0.142 3.793 3.960 -0.042 0.000 0.231 450 G HA3 -0.142 3.793 3.960 -0.042 0.000 0.231 450 G C -0.919 174.004 174.900 0.039 0.000 1.338 450 G CA -0.057 45.046 45.100 0.005 0.000 0.883 450 G HN 1.087 nan 8.290 nan 0.000 0.570 451 S N -0.985 114.741 115.700 0.043 0.000 2.739 451 S HA 0.924 5.368 4.470 -0.042 0.000 0.306 451 S C 0.872 175.512 174.600 0.067 0.000 1.115 451 S CA 1.344 59.582 58.200 0.063 0.000 0.985 451 S CB 1.084 64.312 63.200 0.046 0.000 1.133 451 S HN 2.841 nan 8.310 nan 0.000 0.541 452 G N 0.005 108.852 108.800 0.079 0.000 2.464 452 G HA2 0.278 4.213 3.960 -0.042 0.000 0.216 452 G HA3 0.278 4.213 3.960 -0.042 0.000 0.216 452 G C -0.458 174.501 174.900 0.097 0.000 1.186 452 G CA 0.218 45.361 45.100 0.072 0.000 1.010 452 G HN 1.350 nan 8.290 nan 0.000 0.585 453 Q N -1.048 118.804 119.800 0.086 0.000 2.342 453 Q HA 0.837 5.152 4.340 -0.042 0.000 0.267 453 Q C 0.227 176.297 176.000 0.117 0.000 1.038 453 Q CA -0.201 55.663 55.803 0.102 0.000 0.832 453 Q CB 1.719 30.503 28.738 0.077 0.000 1.323 453 Q HN 1.975 nan 8.270 nan 0.000 0.448 454 L N 2.340 123.650 121.223 0.146 0.000 2.601 454 L HA -0.028 4.287 4.340 -0.042 0.000 0.277 454 L C 0.148 177.119 176.870 0.168 0.000 1.219 454 L CA 0.015 54.961 54.840 0.176 0.000 0.915 454 L CB 0.462 42.631 42.059 0.183 0.000 1.160 454 L HN 0.840 nan 8.230 nan 0.000 0.494 455 L N 5.449 126.787 121.223 0.192 0.000 2.286 455 L HA 0.223 4.537 4.340 -0.042 0.000 0.203 455 L C -0.098 176.968 176.870 0.328 0.000 1.068 455 L CA 0.858 55.802 54.840 0.174 0.000 0.811 455 L CB -0.468 41.630 42.059 0.066 0.000 0.989 455 L HN 0.607 nan 8.230 nan 0.000 0.467 456 W N 1.085 122.467 121.300 0.136 0.000 2.936 456 W HA 0.328 4.962 4.660 -0.044 0.000 0.338 456 W C -0.444 176.209 176.519 0.224 0.000 1.121 456 W CA -1.745 55.679 57.345 0.131 0.000 1.209 456 W CB 1.144 30.650 29.460 0.076 0.000 1.420 456 W HN 0.061 nan 8.180 nan 0.000 0.516 457 D N 1.076 121.558 120.400 0.137 0.000 2.388 457 D HA 0.443 5.058 4.640 -0.042 0.000 0.254 457 D C -0.558 175.736 176.300 -0.010 0.000 1.111 457 D CA -0.191 53.868 54.000 0.097 0.000 0.993 457 D CB 1.453 42.249 40.800 -0.007 0.000 1.118 457 D HN 0.087 nan 8.370 nan 0.000 0.502 458 T N -0.317 114.296 114.554 0.100 0.000 2.895 458 T HA 0.528 4.852 4.350 -0.042 0.000 0.283 458 T C -0.025 174.665 174.700 -0.017 0.000 1.014 458 T CA -0.732 61.389 62.100 0.035 0.000 1.037 458 T CB 1.469 70.438 68.868 0.169 0.000 1.006 458 T HN 0.497 nan 8.240 nan 0.000 0.468 459 V N -0.126 119.755 119.914 -0.055 0.000 2.962 459 V HA 0.707 4.801 4.120 -0.042 0.000 0.313 459 V C 1.016 177.110 176.094 -0.001 0.000 1.099 459 V CA -0.540 61.740 62.300 -0.033 0.000 0.971 459 V CB 1.409 33.189 31.823 -0.070 0.000 1.028 459 V HN 0.933 nan 8.190 nan 0.000 0.430 460 T N -1.561 113.015 114.554 0.036 0.000 3.014 460 T HA 0.277 4.601 4.350 -0.042 0.000 0.263 460 T C 1.711 176.444 174.700 0.054 0.000 1.078 460 T CA 1.527 63.680 62.100 0.089 0.000 1.135 460 T CB -0.170 68.831 68.868 0.222 0.000 0.895 460 T HN 2.585 nan 8.240 nan 0.000 0.480 461 G N 0.725 109.539 108.800 0.023 0.000 2.184 461 G HA2 -0.245 3.689 3.960 -0.042 0.000 0.264 461 G HA3 -0.245 3.689 3.960 -0.042 0.000 0.264 461 G C 0.135 175.032 174.900 -0.005 0.000 0.975 461 G CA 0.193 45.288 45.100 -0.008 0.000 0.642 461 G HN 0.771 nan 8.290 nan 0.000 0.536 462 V N 1.434 121.369 119.914 0.035 0.000 2.498 462 V HA 0.517 4.612 4.120 -0.042 0.000 0.279 462 V C 0.036 176.144 176.094 0.023 0.000 1.048 462 V CA -0.266 62.040 62.300 0.009 0.000 0.967 462 V CB 1.778 33.572 31.823 -0.048 0.000 0.988 462 V HN 0.364 nan 8.190 nan 0.000 0.473 463 D N 4.429 124.838 120.400 0.014 0.000 2.303 463 D HA 0.344 4.958 4.640 -0.042 0.000 0.236 463 D C 0.648 176.972 176.300 0.041 0.000 1.068 463 D CA -0.433 53.577 54.000 0.016 0.000 0.830 463 D CB 1.633 42.442 40.800 0.014 0.000 1.109 463 D HN 0.460 nan 8.370 nan 0.000 0.496 464 M N 2.576 122.171 119.600 -0.008 0.000 2.562 464 M HA 0.039 4.493 4.480 -0.042 0.000 0.257 464 M C 1.643 177.960 176.300 0.028 0.000 1.099 464 M CA 0.303 55.580 55.300 -0.038 0.000 1.099 464 M CB 0.220 32.601 32.600 -0.364 0.000 1.427 464 M HN 0.491 nan 8.290 nan 0.000 0.489 465 A N 0.504 123.340 122.820 0.026 0.000 2.167 465 A HA 0.164 4.458 4.320 -0.042 0.000 0.214 465 A C 1.182 178.818 177.584 0.087 0.000 1.151 465 A CA 0.401 52.465 52.037 0.045 0.000 0.735 465 A CB -0.212 18.800 19.000 0.020 0.000 0.802 465 A HN 0.346 nan 8.150 nan 0.000 0.467 466 L N 0.000 121.284 121.223 0.102 0.000 2.949 466 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 466 L CA 0.000 54.893 54.840 0.088 0.000 0.813 466 L CB 0.000 42.094 42.059 0.059 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502