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_K 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 0.000 177.199 177.300 -0.168 0.000 1.155 78 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.137 119.980 120.200 -0.138 0.000 2.339 79 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 79 E C -0.675 175.856 176.600 -0.116 0.000 0.934 79 E CA -0.396 55.888 56.400 -0.194 0.000 0.802 79 E CB 1.086 30.756 29.700 -0.050 0.000 1.275 79 E HN 0.393 nan 8.360 nan 0.000 0.427 80 W N 0.439 121.762 121.300 0.039 0.000 2.158 80 W HA 0.134 4.794 4.660 -0.000 0.000 0.339 80 W C 1.133 177.611 176.519 -0.068 0.000 1.294 80 W CA 0.041 57.352 57.345 -0.056 0.000 1.231 80 W CB 0.384 29.754 29.460 -0.150 0.000 1.143 80 W HN 0.131 nan 8.180 nan 0.000 0.571 81 T N 1.989 116.610 114.554 0.112 0.000 2.928 81 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 81 T C -1.300 173.226 174.700 -0.290 0.000 1.008 81 T CA -0.291 61.825 62.100 0.026 0.000 1.057 81 T CB 0.375 69.277 68.868 0.058 0.000 1.018 81 T HN 0.262 nan 8.240 nan 0.000 0.493 82 Y N 2.421 122.688 120.300 -0.056 0.000 2.553 82 Y HA 0.485 5.035 4.550 0.000 0.000 0.347 82 Y C -1.986 173.767 175.900 -0.246 0.000 1.019 82 Y CA -2.368 55.614 58.100 -0.197 0.000 1.032 82 Y CB 1.659 40.032 38.460 -0.145 0.000 1.284 82 Y HN 0.511 nan 8.280 nan 0.000 0.466 83 P HA 0.245 nan 4.420 nan 0.000 0.268 83 P C -0.950 176.311 177.300 -0.064 0.000 1.204 83 P CA -0.076 62.905 63.100 -0.199 0.000 0.768 83 P CB 1.185 32.674 31.700 -0.351 0.000 0.842 84 R N 1.157 121.650 120.500 -0.012 0.000 2.943 84 R HA 0.564 4.904 4.340 -0.000 0.000 0.246 84 R C -0.353 175.954 176.300 0.013 0.000 1.201 84 R CA -1.221 54.879 56.100 -0.000 0.000 1.056 84 R CB 0.022 30.329 30.300 0.011 0.000 1.243 84 R HN 0.231 nan 8.270 nan 0.000 0.498 85 L N 1.148 122.379 121.223 0.015 0.000 2.455 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 85 L C -0.035 176.858 176.870 0.038 0.000 1.174 85 L CA 0.693 55.550 54.840 0.029 0.000 0.869 85 L CB 0.699 42.772 42.059 0.024 0.000 1.130 85 L HN 0.585 nan 8.230 nan 0.000 0.474 86 S N 1.659 117.394 115.700 0.057 0.000 2.584 86 S HA 0.123 4.593 4.470 -0.000 0.000 0.270 86 S C 0.155 174.780 174.600 0.042 0.000 1.346 86 S CA -0.836 57.397 58.200 0.055 0.000 1.018 86 S CB 0.314 63.567 63.200 0.088 0.000 0.899 86 S HN 0.710 nan 8.310 nan 0.000 0.542 87 c N 3.348 121.960 118.600 0.019 0.000 2.689 87 c HA 0.262 4.832 4.570 -0.000 0.000 0.409 87 c C -1.777 172.328 174.090 0.026 0.000 1.293 87 c CA -1.122 55.214 56.329 0.010 0.000 2.136 87 c CB -1.059 41.442 42.510 -0.015 0.000 2.719 87 c HN 0.605 nan 8.230 nan 0.000 0.644 88 P HA 0.428 nan 4.420 nan 0.000 0.266 88 P C 0.024 177.346 177.300 0.037 0.000 1.195 88 P CA 1.006 64.128 63.100 0.037 0.000 0.768 88 P CB 0.235 31.950 31.700 0.025 0.000 0.838 89 G N 0.041 108.883 108.800 0.070 0.000 2.358 89 G HA2 0.353 4.313 3.960 -0.000 0.000 0.301 89 G HA3 0.353 4.313 3.960 -0.000 0.000 0.301 89 G C -0.363 174.637 174.900 0.166 0.000 1.539 89 G CA -0.221 44.928 45.100 0.082 0.000 0.893 89 G HN 0.410 nan 8.290 nan 0.000 0.636 90 S N -1.515 114.297 115.700 0.188 0.000 2.847 90 S HA 0.581 5.051 4.470 -0.000 0.000 0.254 90 S C 0.328 175.163 174.600 0.391 0.000 1.039 90 S CA 0.573 58.957 58.200 0.307 0.000 1.113 90 S CB 1.074 64.394 63.200 0.200 0.000 1.092 90 S HN 1.323 nan 8.310 nan 0.000 0.620 91 T N 1.308 116.024 114.554 0.270 0.000 2.956 91 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 91 T C -1.700 173.107 174.700 0.177 0.000 1.151 91 T CA -0.446 61.813 62.100 0.266 0.000 1.024 91 T CB 0.650 69.643 68.868 0.209 0.000 1.140 91 T HN 0.065 nan 8.240 nan 0.000 0.473 92 F N 3.347 123.153 119.950 -0.241 0.000 2.389 92 F HA 0.565 5.092 4.527 -0.000 0.000 0.337 92 F C 0.995 176.805 175.800 0.016 0.000 1.112 92 F CA -0.388 57.487 58.000 -0.208 0.000 1.192 92 F CB 1.037 39.865 39.000 -0.287 0.000 1.185 92 F HN 0.398 nan 8.300 nan 0.000 0.552 93 Q N 0.912 120.805 119.800 0.156 0.000 2.528 93 Q HA 0.275 4.615 4.340 -0.000 0.000 0.289 93 Q C -0.898 175.166 176.000 0.107 0.000 1.091 93 Q CA -1.212 54.700 55.803 0.182 0.000 0.797 93 Q CB 2.431 31.200 28.738 0.053 0.000 1.466 93 Q HN 0.515 nan 8.270 nan 0.000 0.436 94 K N 0.174 120.536 120.400 -0.064 0.000 2.379 94 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 94 K C 0.037 176.431 176.600 -0.343 0.000 1.044 94 K CA 0.428 56.322 56.287 -0.655 0.000 0.974 94 K CB 0.569 32.879 32.500 -0.315 0.000 0.962 94 K HN 0.678 nan 8.250 nan 0.000 0.474 95 A N 4.701 127.293 122.820 -0.380 0.000 2.011 95 A HA 0.248 4.568 4.320 -0.000 0.000 0.204 95 A C -0.367 177.148 177.584 -0.116 0.000 1.520 95 A CA 0.132 52.059 52.037 -0.182 0.000 0.819 95 A CB 0.208 19.121 19.000 -0.145 0.000 1.087 95 A HN 0.577 nan 8.150 nan 0.000 0.526 96 L N -1.082 120.071 121.223 -0.117 0.000 2.506 96 L HA 0.711 5.051 4.340 -0.000 0.000 0.257 96 L C -1.933 174.909 176.870 -0.046 0.000 0.964 96 L CA -0.582 54.226 54.840 -0.054 0.000 0.836 96 L CB 2.132 44.177 42.059 -0.022 0.000 1.384 96 L HN 0.281 nan 8.230 nan 0.000 0.410 97 L N 4.956 126.168 121.223 -0.018 0.000 2.313 97 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 97 L C -1.302 175.582 176.870 0.024 0.000 1.013 97 L CA -0.221 54.622 54.840 0.005 0.000 0.816 97 L CB 1.467 43.529 42.059 0.005 0.000 1.236 97 L HN 0.474 nan 8.230 nan 0.000 0.419 98 I N 4.414 125.007 120.570 0.037 0.000 2.361 98 I HA 0.246 4.416 4.170 -0.000 0.000 0.282 98 I C 0.082 176.264 176.117 0.107 0.000 1.075 98 I CA 0.007 61.353 61.300 0.077 0.000 1.205 98 I CB 0.671 38.725 38.000 0.090 0.000 1.406 98 I HN 0.657 nan 8.210 nan 0.000 0.481 99 S N 8.280 124.018 115.700 0.063 0.000 2.426 99 S HA 0.442 4.912 4.470 -0.000 0.000 0.236 99 S C -1.581 172.976 174.600 -0.071 0.000 1.368 99 S CA -1.264 56.964 58.200 0.047 0.000 1.154 99 S CB 0.742 63.950 63.200 0.014 0.000 1.037 99 S HN 0.278 nan 8.310 nan 0.000 0.481 100 P HA -0.007 nan 4.420 nan 0.000 0.225 100 P C 0.777 177.871 177.300 -0.344 0.000 1.156 100 P CA 0.733 63.757 63.100 -0.127 0.000 0.787 100 P CB 0.000 31.569 31.700 -0.219 0.000 0.802 101 H N -0.950 118.034 119.070 -0.143 0.000 2.556 101 H HA 0.181 4.737 4.556 -0.000 0.000 0.268 101 H C 1.629 176.767 175.328 -0.316 0.000 0.996 101 H CA 0.372 56.253 56.048 -0.279 0.000 1.157 101 H CB 0.010 29.526 29.762 -0.409 0.000 1.355 101 H HN 0.009 nan 8.280 nan 0.000 0.597 102 R N 0.391 120.652 120.500 -0.398 0.000 2.303 102 R HA -0.089 4.251 4.340 -0.000 0.000 0.225 102 R C 0.359 176.302 176.300 -0.594 0.000 1.114 102 R CA 0.628 56.377 56.100 -0.584 0.000 1.007 102 R CB -0.265 29.478 30.300 -0.928 0.000 0.861 102 R HN 0.295 nan 8.270 nan 0.000 0.471 103 F N -2.448 117.459 119.950 -0.071 0.000 2.798 103 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 103 F C 1.534 177.278 175.800 -0.092 0.000 1.098 103 F CA -0.544 57.409 58.000 -0.077 0.000 1.172 103 F CB 0.255 39.200 39.000 -0.091 0.000 1.072 103 F HN -0.150 nan 8.300 nan 0.000 0.555 104 G N 0.574 109.378 108.800 0.008 0.000 3.949 104 G HA2 0.279 4.239 3.960 -0.000 0.000 0.295 104 G HA3 0.279 4.239 3.960 -0.000 0.000 0.295 104 G C -0.173 174.694 174.900 -0.054 0.000 1.286 104 G CA -0.220 44.849 45.100 -0.052 0.000 1.171 104 G HN 0.098 nan 8.290 nan 0.000 0.586 105 E N -0.468 119.734 120.200 0.003 0.000 2.366 105 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 105 E C 1.406 178.022 176.600 0.027 0.000 1.051 105 E CA -0.264 56.148 56.400 0.020 0.000 0.884 105 E CB 0.913 30.632 29.700 0.033 0.000 1.006 105 E HN -0.028 nan 8.360 nan 0.000 0.417 106 T N 2.346 116.924 114.554 0.040 0.000 2.653 106 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 106 T C 1.265 175.982 174.700 0.029 0.000 1.037 106 T CA 1.605 63.729 62.100 0.040 0.000 1.159 106 T CB -0.076 68.821 68.868 0.049 0.000 0.859 106 T HN 0.351 nan 8.240 nan 0.000 0.449 107 K N 0.826 121.244 120.400 0.030 0.000 2.432 107 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 107 K C 1.307 177.922 176.600 0.025 0.000 1.038 107 K CA 0.181 56.483 56.287 0.025 0.000 0.986 107 K CB -0.271 32.245 32.500 0.027 0.000 0.782 107 K HN 0.428 nan 8.250 nan 0.000 0.485 108 G N 1.001 109.819 108.800 0.030 0.000 2.532 108 G HA2 0.168 4.128 3.960 -0.000 0.000 0.291 108 G HA3 0.168 4.128 3.960 -0.000 0.000 0.291 108 G C 0.006 174.916 174.900 0.016 0.000 1.349 108 G CA -0.474 44.645 45.100 0.032 0.000 1.038 108 G HN 0.102 nan 8.290 nan 0.000 0.518 109 N N -0.483 118.221 118.700 0.007 0.000 2.595 109 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 109 N C -0.817 174.676 175.510 -0.028 0.000 1.706 109 N CA -0.171 52.873 53.050 -0.011 0.000 0.867 109 N CB 1.278 39.754 38.487 -0.018 0.000 1.414 109 N HN 0.266 nan 8.380 nan 0.000 0.492 110 S N -0.011 115.678 115.700 -0.017 0.000 2.634 110 S HA 0.798 5.268 4.470 -0.000 0.000 0.296 110 S C -0.334 174.254 174.600 -0.020 0.000 1.104 110 S CA -0.672 57.506 58.200 -0.038 0.000 0.920 110 S CB 2.474 65.645 63.200 -0.047 0.000 1.111 110 S HN 0.224 nan 8.310 nan 0.000 0.493 111 A N 2.855 125.655 122.820 -0.034 0.000 3.030 111 A HA 0.560 4.880 4.320 -0.000 0.000 0.335 111 A C -2.893 174.664 177.584 -0.045 0.000 1.089 111 A CA -1.524 50.499 52.037 -0.023 0.000 0.807 111 A CB 0.064 19.060 19.000 -0.008 0.000 1.099 111 A HN 0.454 nan 8.150 nan 0.000 0.474 112 P HA 0.208 nan 4.420 nan 0.000 0.271 112 P C -0.198 177.041 177.300 -0.102 0.000 1.216 112 P CA 0.121 63.122 63.100 -0.165 0.000 0.776 112 P CB 1.079 32.538 31.700 -0.401 0.000 0.881 113 L N 3.504 124.677 121.223 -0.083 0.000 2.371 113 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 113 L C 0.983 177.911 176.870 0.096 0.000 1.124 113 L CA -0.759 54.081 54.840 0.001 0.000 0.816 113 L CB 0.341 42.355 42.059 -0.074 0.000 1.129 113 L HN 0.271 nan 8.230 nan 0.000 0.448 114 I N 4.530 125.211 120.570 0.184 0.000 2.379 114 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 114 I C 0.040 176.304 176.117 0.246 0.000 1.063 114 I CA 0.050 61.513 61.300 0.271 0.000 1.351 114 I CB 0.474 38.652 38.000 0.297 0.000 1.410 114 I HN 0.440 nan 8.210 nan 0.000 0.505 115 I N 4.899 125.607 120.570 0.231 0.000 3.322 115 I HA 0.755 4.925 4.170 -0.000 0.000 0.313 115 I C -0.407 175.802 176.117 0.153 0.000 1.129 115 I CA -0.811 60.574 61.300 0.142 0.000 0.963 115 I CB 1.881 39.904 38.000 0.038 0.000 1.273 115 I HN 0.410 nan 8.210 nan 0.000 0.473 116 R N -0.301 120.258 120.500 0.099 0.000 2.756 116 R HA 0.351 4.691 4.340 -0.000 0.000 0.273 116 R C -1.211 175.152 176.300 0.105 0.000 1.030 116 R CA -0.923 55.222 56.100 0.076 0.000 0.887 116 R CB 1.465 31.817 30.300 0.086 0.000 1.274 116 R HN 0.786 nan 8.270 nan 0.000 0.461 117 E N 0.225 120.501 120.200 0.126 0.000 2.297 117 E HA -0.160 4.190 4.350 -0.000 0.000 0.228 117 E C -2.440 174.345 176.600 0.308 0.000 1.213 117 E CA 0.503 57.062 56.400 0.265 0.000 0.712 117 E CB -1.128 28.742 29.700 0.284 0.000 1.202 117 E HN 0.262 nan 8.360 nan 0.000 0.376 118 P HA 0.300 nan 4.420 nan 0.000 0.271 118 P C -0.153 177.190 177.300 0.072 0.000 1.244 118 P CA 0.046 63.257 63.100 0.186 0.000 0.793 118 P CB 0.402 32.300 31.700 0.329 0.000 0.984 119 F N -2.464 117.289 119.950 -0.328 0.000 2.767 119 F HA 0.550 5.077 4.527 -0.000 0.000 0.317 119 F C -2.086 173.514 175.800 -0.334 0.000 1.119 119 F CA -1.161 56.229 58.000 -1.016 0.000 0.971 119 F CB 0.044 38.564 39.000 -0.800 0.000 1.251 119 F HN 0.063 nan 8.300 nan 0.000 0.450 120 I N 2.663 123.070 120.570 -0.271 0.000 2.493 120 I HA 0.866 5.036 4.170 -0.000 0.000 0.298 120 I C -0.319 175.877 176.117 0.132 0.000 0.998 120 I CA -1.074 60.098 61.300 -0.214 0.000 1.137 120 I CB 1.919 39.376 38.000 -0.904 0.000 1.310 120 I HN 0.996 nan 8.210 nan 0.000 0.445 121 A N 4.763 127.807 122.820 0.374 0.000 2.449 121 A HA 0.816 5.136 4.320 -0.000 0.000 0.302 121 A C -1.327 176.614 177.584 0.594 0.000 1.048 121 A CA -0.424 51.940 52.037 0.544 0.000 0.708 121 A CB 1.495 20.922 19.000 0.712 0.000 1.274 121 A HN 0.757 nan 8.150 nan 0.000 0.410 122 c N 0.710 119.579 118.600 0.449 0.000 2.634 122 c HA 0.924 5.494 4.570 -0.000 0.000 0.313 122 c C 1.021 175.166 174.090 0.091 0.000 1.198 122 c CA -0.084 56.453 56.329 0.346 0.000 1.605 122 c CB 1.419 44.096 42.510 0.278 0.000 2.196 122 c HN 1.214 nan 8.230 nan 0.000 0.486 123 G N 1.309 110.070 108.800 -0.066 0.000 2.887 123 G HA2 0.608 4.568 3.960 -0.000 0.000 0.277 123 G HA3 0.608 4.568 3.960 -0.000 0.000 0.277 123 G C -2.062 172.689 174.900 -0.249 0.000 1.346 123 G CA -0.689 44.124 45.100 -0.478 0.000 1.058 123 G HN 0.420 nan 8.290 nan 0.000 0.535 124 P HA 0.022 nan 4.420 nan 0.000 0.221 124 P C 1.072 178.331 177.300 -0.068 0.000 1.150 124 P CA 1.337 64.366 63.100 -0.118 0.000 0.800 124 P CB 0.173 31.819 31.700 -0.091 0.000 0.787 125 K N -2.318 118.036 120.400 -0.075 0.000 2.425 125 K HA 0.275 4.595 4.320 -0.000 0.000 0.201 125 K C 0.750 177.367 176.600 0.028 0.000 1.128 125 K CA -0.100 56.180 56.287 -0.012 0.000 1.000 125 K CB 0.901 33.399 32.500 -0.002 0.000 0.961 125 K HN -0.041 nan 8.250 nan 0.000 0.555 126 E N 0.529 120.765 120.200 0.060 0.000 2.314 126 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 126 E C -1.556 175.160 176.600 0.195 0.000 0.884 126 E CA -0.939 55.532 56.400 0.118 0.000 0.753 126 E CB 2.336 32.126 29.700 0.150 0.000 1.213 126 E HN 0.150 nan 8.360 nan 0.000 0.432 127 c N 3.513 122.198 118.600 0.142 0.000 2.298 127 c HA 0.476 5.046 4.570 -0.000 0.000 0.323 127 c C -0.227 173.882 174.090 0.031 0.000 1.284 127 c CA -0.638 55.786 56.329 0.159 0.000 1.577 127 c CB 0.270 42.857 42.510 0.128 0.000 2.249 127 c HN 0.517 nan 8.230 nan 0.000 0.497 128 K N 1.852 122.239 120.400 -0.022 0.000 2.182 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.262 128 K C -0.456 175.869 176.600 -0.458 0.000 0.957 128 K CA -0.366 55.676 56.287 -0.408 0.000 0.842 128 K CB 1.228 33.172 32.500 -0.928 0.000 1.099 128 K HN 0.814 nan 8.250 nan 0.000 0.438 129 H N 4.155 122.862 119.070 -0.605 0.000 2.641 129 H HA 0.234 4.790 4.556 0.000 0.000 0.295 129 H C -1.065 173.893 175.328 -0.616 0.000 1.070 129 H CA -0.712 55.058 56.048 -0.464 0.000 1.257 129 H CB 0.304 29.903 29.762 -0.272 0.000 1.393 129 H HN 0.347 nan 8.280 nan 0.000 0.464 130 F N 2.945 122.568 119.950 -0.546 0.000 2.408 130 F HA 0.646 5.173 4.527 -0.000 0.000 0.325 130 F C 0.286 175.666 175.800 -0.701 0.000 1.082 130 F CA -0.168 57.350 58.000 -0.803 0.000 1.032 130 F CB 1.833 39.955 39.000 -1.464 0.000 1.259 130 F HN 0.633 nan 8.300 nan 0.000 0.503 131 A N 1.202 123.859 122.820 -0.272 0.000 2.597 131 A HA 0.647 4.967 4.320 -0.000 0.000 0.292 131 A C -1.942 175.610 177.584 -0.052 0.000 1.057 131 A CA -0.802 51.150 52.037 -0.141 0.000 0.674 131 A CB 0.956 19.830 19.000 -0.210 0.000 1.278 131 A HN 0.668 nan 8.150 nan 0.000 0.416 132 L N 1.890 123.128 121.223 0.024 0.000 2.259 132 L HA 0.444 4.784 4.340 -0.000 0.000 0.288 132 L C 0.637 177.475 176.870 -0.053 0.000 1.051 132 L CA -0.285 54.561 54.840 0.010 0.000 0.824 132 L CB 1.297 43.395 42.059 0.065 0.000 1.206 132 L HN 0.792 nan 8.230 nan 0.000 0.429 133 T N 0.853 115.355 114.554 -0.086 0.000 2.913 133 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 133 T C 0.902 175.596 174.700 -0.010 0.000 1.008 133 T CA -0.292 61.770 62.100 -0.062 0.000 1.067 133 T CB 0.517 69.285 68.868 -0.167 0.000 0.996 133 T HN 0.496 nan 8.240 nan 0.000 0.513 134 H N 3.108 122.282 119.070 0.174 0.000 2.524 134 H HA 0.075 4.631 4.556 -0.000 0.000 0.280 134 H C -0.258 175.255 175.328 0.309 0.000 1.018 134 H CA 0.069 56.260 56.048 0.239 0.000 1.165 134 H CB -0.105 29.791 29.762 0.224 0.000 1.411 134 H HN 0.792 nan 8.280 nan 0.000 0.569 135 Y N -0.108 120.330 120.300 0.230 0.000 3.477 135 Y HA -0.209 4.341 4.550 0.000 0.000 0.216 135 Y C -0.163 175.815 175.900 0.130 0.000 1.296 135 Y CA 0.278 58.492 58.100 0.190 0.000 1.535 135 Y CB -1.418 37.119 38.460 0.128 0.000 1.482 135 Y HN 0.406 nan 8.280 nan 0.000 0.597 136 A N -0.330 122.670 122.820 0.300 0.000 2.609 136 A HA 1.020 5.340 4.320 -0.000 0.000 0.291 136 A C -0.993 176.739 177.584 0.247 0.000 1.096 136 A CA -0.198 52.017 52.037 0.297 0.000 0.684 136 A CB 1.256 20.479 19.000 0.371 0.000 1.282 136 A HN 1.279 nan 8.150 nan 0.000 0.412 137 A N 0.044 123.007 122.820 0.238 0.000 2.527 137 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 137 A C -0.946 176.752 177.584 0.191 0.000 1.117 137 A CA -0.502 51.636 52.037 0.167 0.000 0.723 137 A CB 1.601 20.663 19.000 0.103 0.000 1.313 137 A HN 0.840 nan 8.150 nan 0.000 0.411 138 Q N 1.108 120.952 119.800 0.073 0.000 2.333 138 Q HA 0.485 4.825 4.340 -0.000 0.000 0.265 138 Q C -2.691 173.289 176.000 -0.035 0.000 0.989 138 Q CA -2.084 53.697 55.803 -0.038 0.000 0.842 138 Q CB 2.247 30.697 28.738 -0.481 0.000 1.262 138 Q HN 0.537 nan 8.270 nan 0.000 0.451 139 P HA 0.421 nan 4.420 nan 0.000 0.282 139 P C -0.684 176.669 177.300 0.089 0.000 1.249 139 P CA 0.020 63.184 63.100 0.106 0.000 0.806 139 P CB 1.782 33.523 31.700 0.069 0.000 0.984 140 G N -0.105 108.707 108.800 0.019 0.000 2.731 140 G HA2 0.535 4.495 3.960 -0.000 0.000 0.309 140 G HA3 0.535 4.495 3.960 -0.000 0.000 0.309 140 G C -0.255 174.311 174.900 -0.556 0.000 1.273 140 G CA -0.244 44.764 45.100 -0.154 0.000 0.798 140 G HN 0.462 nan 8.290 nan 0.000 0.509 141 G N -1.619 106.869 108.800 -0.519 0.000 3.528 141 G HA2 0.343 4.303 3.960 -0.000 0.000 0.266 141 G HA3 0.343 4.303 3.960 -0.000 0.000 0.266 141 G C -0.283 174.176 174.900 -0.735 0.000 1.004 141 G CA 0.087 44.774 45.100 -0.688 0.000 0.853 141 G HN 0.338 nan 8.290 nan 0.000 0.501 142 Y N 0.568 120.751 120.300 -0.195 0.000 2.774 142 Y HA 0.351 4.901 4.550 -0.000 0.000 0.305 142 Y C 1.163 177.150 175.900 0.144 0.000 1.067 142 Y CA -1.254 56.843 58.100 -0.006 0.000 1.304 142 Y CB 0.060 38.558 38.460 0.063 0.000 1.209 142 Y HN 0.091 nan 8.280 nan 0.000 0.543 143 Y N -0.579 119.813 120.300 0.153 0.000 2.293 143 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 143 Y C 1.225 177.180 175.900 0.091 0.000 1.137 143 Y CA -0.085 58.104 58.100 0.149 0.000 1.202 143 Y CB -0.622 37.938 38.460 0.166 0.000 0.990 143 Y HN 0.217 nan 8.280 nan 0.000 0.537 144 N N 0.545 119.376 118.700 0.218 0.000 2.434 144 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 144 N C 0.931 176.494 175.510 0.089 0.000 1.256 144 N CA 1.311 54.435 53.050 0.122 0.000 0.914 144 N CB 0.181 38.719 38.487 0.085 0.000 1.088 144 N HN 0.508 nan 8.380 nan 0.000 0.478 145 G N 1.903 110.716 108.800 0.023 0.000 2.144 145 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 145 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 145 G C 0.778 175.563 174.900 -0.192 0.000 0.988 145 G CA 0.515 45.600 45.100 -0.025 0.000 0.659 145 G HN 0.741 nan 8.290 nan 0.000 0.522 146 T N -2.460 111.943 114.554 -0.252 0.000 3.100 146 T HA 0.262 4.612 4.350 -0.000 0.000 0.253 146 T C 1.837 176.294 174.700 -0.405 0.000 1.118 146 T CA 0.892 62.609 62.100 -0.638 0.000 1.058 146 T CB 0.059 68.831 68.868 -0.160 0.000 0.953 146 T HN 0.324 nan 8.240 nan 0.000 0.515 147 R N 0.892 121.224 120.500 -0.280 0.000 2.275 147 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 147 R C 1.541 177.728 176.300 -0.188 0.000 0.989 147 R CA 0.287 56.142 56.100 -0.408 0.000 1.016 147 R CB -0.165 29.890 30.300 -0.408 0.000 0.918 147 R HN 0.531 nan 8.270 nan 0.000 0.473 148 G N -0.087 108.660 108.800 -0.088 0.000 2.553 148 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.278 148 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.278 148 G C -0.083 174.909 174.900 0.154 0.000 1.349 148 G CA -0.275 44.837 45.100 0.021 0.000 1.037 148 G HN 0.019 nan 8.290 nan 0.000 0.508 149 D N -1.167 119.304 120.400 0.118 0.000 3.050 149 D HA 0.083 4.723 4.640 -0.000 0.000 0.281 149 D C 0.659 176.994 176.300 0.059 0.000 1.246 149 D CA 0.271 54.349 54.000 0.131 0.000 1.073 149 D CB 0.596 41.433 40.800 0.062 0.000 1.382 149 D HN 0.244 nan 8.370 nan 0.000 0.433 150 R N 1.752 122.156 120.500 -0.159 0.000 2.233 150 R HA 0.400 4.740 4.340 -0.000 0.000 0.334 150 R C -0.558 175.648 176.300 -0.157 0.000 1.037 150 R CA -0.399 55.434 56.100 -0.445 0.000 0.920 150 R CB 0.597 30.102 30.300 -1.324 0.000 1.137 150 R HN 0.194 nan 8.270 nan 0.000 0.492 151 N N -0.357 118.407 118.700 0.106 0.000 2.577 151 N HA 0.215 4.955 4.740 -0.000 0.000 0.285 151 N C -0.154 175.513 175.510 0.262 0.000 1.309 151 N CA -1.172 51.977 53.050 0.166 0.000 0.798 151 N CB 1.135 39.732 38.487 0.183 0.000 1.463 151 N HN 0.081 nan 8.380 nan 0.000 0.518 152 K N -0.346 120.171 120.400 0.195 0.000 2.555 152 K HA 0.170 4.490 4.320 -0.000 0.000 0.193 152 K C 0.514 177.221 176.600 0.179 0.000 1.032 152 K CA 0.640 57.032 56.287 0.175 0.000 1.004 152 K CB -0.311 32.256 32.500 0.112 0.000 0.804 152 K HN 0.470 nan 8.250 nan 0.000 0.496 153 L N -0.421 120.936 121.223 0.223 0.000 2.609 153 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 153 L C 0.717 177.895 176.870 0.513 0.000 1.087 153 L CA -0.365 54.641 54.840 0.276 0.000 0.874 153 L CB 0.322 42.488 42.059 0.179 0.000 1.114 153 L HN -0.038 nan 8.230 nan 0.000 0.488 154 R N 0.165 120.886 120.500 0.370 0.000 2.640 154 R HA 0.107 4.447 4.340 -0.000 0.000 0.270 154 R C -1.047 175.421 176.300 0.279 0.000 1.024 154 R CA 0.641 56.917 56.100 0.294 0.000 1.085 154 R CB 0.116 30.547 30.300 0.219 0.000 0.963 154 R HN 0.043 nan 8.270 nan 0.000 0.426 155 H N 1.585 120.724 119.070 0.114 0.000 2.974 155 H HA 0.300 4.856 4.556 -0.000 0.000 0.366 155 H C -1.368 173.934 175.328 -0.042 0.000 1.155 155 H CA -0.789 55.305 56.048 0.076 0.000 1.186 155 H CB 1.308 31.157 29.762 0.146 0.000 1.799 155 H HN 0.374 nan 8.280 nan 0.000 0.541 156 L N 4.144 125.409 121.223 0.071 0.000 2.360 156 L HA 0.410 4.750 4.340 -0.000 0.000 0.276 156 L C -0.806 176.070 176.870 0.010 0.000 1.121 156 L CA -0.082 54.793 54.840 0.059 0.000 0.845 156 L CB -0.523 41.596 42.059 0.100 0.000 1.143 156 L HN 0.596 nan 8.230 nan 0.000 0.452 157 I N 1.980 122.488 120.570 -0.103 0.000 3.042 157 I HA 0.944 5.114 4.170 -0.000 0.000 0.310 157 I C -0.505 175.506 176.117 -0.178 0.000 1.117 157 I CA -0.495 60.623 61.300 -0.304 0.000 1.003 157 I CB 2.212 39.785 38.000 -0.712 0.000 1.228 157 I HN 0.604 nan 8.210 nan 0.000 0.443 158 S N 2.316 117.825 115.700 -0.319 0.000 2.550 158 S HA 0.917 5.387 4.470 -0.000 0.000 0.270 158 S C -0.854 173.486 174.600 -0.433 0.000 1.145 158 S CA -0.226 57.686 58.200 -0.480 0.000 0.852 158 S CB 1.507 64.339 63.200 -0.612 0.000 1.119 158 S HN 1.813 nan 8.310 nan 0.000 0.465 159 V N -0.412 119.238 119.914 -0.440 0.000 3.102 159 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 159 V C -0.199 175.723 176.094 -0.286 0.000 1.135 159 V CA -1.313 60.806 62.300 -0.301 0.000 1.022 159 V CB 1.533 33.228 31.823 -0.213 0.000 1.056 159 V HN 1.224 nan 8.190 nan 0.000 0.436 160 K N 1.739 122.021 120.400 -0.197 0.000 2.451 160 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 160 K C -0.297 176.246 176.600 -0.096 0.000 1.020 160 K CA -0.496 55.704 56.287 -0.145 0.000 1.008 160 K CB 0.686 33.131 32.500 -0.092 0.000 0.917 160 K HN 0.771 nan 8.250 nan 0.000 0.478 161 L N 4.905 126.080 121.223 -0.079 0.000 2.628 161 L HA 0.067 4.407 4.340 -0.000 0.000 0.274 161 L C 1.010 177.866 176.870 -0.023 0.000 1.209 161 L CA 2.185 56.999 54.840 -0.042 0.000 0.930 161 L CB 0.182 42.211 42.059 -0.050 0.000 1.183 161 L HN 1.002 nan 8.230 nan 0.000 0.492 162 G N 2.789 111.583 108.800 -0.009 0.000 2.255 162 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.196 162 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.196 162 G C 0.155 175.057 174.900 0.004 0.000 0.998 162 G CA -0.276 44.824 45.100 -0.001 0.000 0.656 162 G HN 0.519 nan 8.290 nan 0.000 0.490 163 K N 1.091 121.487 120.400 -0.005 0.000 2.138 163 K HA 0.558 4.878 4.320 -0.000 0.000 0.263 163 K C 0.485 177.086 176.600 0.001 0.000 0.965 163 K CA -0.903 55.372 56.287 -0.021 0.000 0.868 163 K CB 1.624 34.090 32.500 -0.057 0.000 1.083 163 K HN 0.129 nan 8.250 nan 0.000 0.443 164 I N 4.978 125.546 120.570 -0.003 0.000 2.587 164 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 164 I C -1.833 174.253 176.117 -0.051 0.000 1.134 164 I CA -2.289 59.020 61.300 0.015 0.000 1.410 164 I CB 0.011 38.032 38.000 0.035 0.000 1.392 164 I HN 0.140 nan 8.210 nan 0.000 0.545 165 P HA 0.118 nan 4.420 nan 0.000 0.260 165 P C -0.115 177.105 177.300 -0.134 0.000 1.651 165 P CA -0.152 62.858 63.100 -0.150 0.000 1.139 165 P CB -0.262 31.295 31.700 -0.238 0.000 1.756 166 T N -1.678 112.811 114.554 -0.108 0.000 2.923 166 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 166 T C 1.485 176.152 174.700 -0.055 0.000 0.995 166 T CA -0.736 61.314 62.100 -0.083 0.000 0.985 166 T CB 0.417 69.237 68.868 -0.079 0.000 1.114 166 T HN -0.077 nan 8.240 nan 0.000 0.548 167 V N 1.104 121.006 119.914 -0.020 0.000 2.282 167 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 167 V C 2.722 178.826 176.094 0.017 0.000 1.057 167 V CA 2.158 64.474 62.300 0.027 0.000 1.032 167 V CB -1.009 30.824 31.823 0.015 0.000 0.645 167 V HN 0.907 nan 8.190 nan 0.000 0.447 168 E N -0.220 119.965 120.200 -0.025 0.000 2.076 168 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 168 E C 2.114 178.684 176.600 -0.051 0.000 0.979 168 E CA 0.906 57.282 56.400 -0.039 0.000 0.807 168 E CB -0.239 29.431 29.700 -0.050 0.000 0.761 168 E HN 0.514 nan 8.360 nan 0.000 0.454 169 N N 0.915 119.575 118.700 -0.068 0.000 2.166 169 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 169 N C 0.508 175.952 175.510 -0.110 0.000 1.019 169 N CA 0.524 53.521 53.050 -0.088 0.000 0.856 169 N CB -0.114 38.314 38.487 -0.098 0.000 0.993 169 N HN -0.074 nan 8.380 nan 0.000 0.426 170 S N 0.291 115.925 115.700 -0.110 0.000 2.584 170 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 170 S C 0.370 174.901 174.600 -0.115 0.000 1.346 170 S CA -0.371 57.725 58.200 -0.173 0.000 1.018 170 S CB 1.192 64.241 63.200 -0.252 0.000 0.899 170 S HN 0.198 nan 8.310 nan 0.000 0.542 171 I N 1.277 121.706 120.570 -0.236 0.000 2.509 171 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 171 I C -1.496 174.423 176.117 -0.330 0.000 1.020 171 I CA -1.021 60.149 61.300 -0.217 0.000 1.088 171 I CB 0.897 38.683 38.000 -0.357 0.000 1.267 171 I HN 0.494 nan 8.210 nan 0.000 0.430 172 F N 6.598 126.322 119.950 -0.378 0.000 2.404 172 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 172 F C 1.266 176.911 175.800 -0.258 0.000 1.120 172 F CA -0.407 57.433 58.000 -0.266 0.000 1.144 172 F CB 0.661 39.543 39.000 -0.197 0.000 1.133 172 F HN 0.561 nan 8.300 nan 0.000 0.495 173 H N 3.753 122.839 119.070 0.025 0.000 2.344 173 H HA 0.186 4.742 4.556 -0.000 0.000 0.307 173 H C 0.463 175.843 175.328 0.088 0.000 1.057 173 H CA 1.293 57.281 56.048 -0.100 0.000 1.373 173 H CB 0.487 30.059 29.762 -0.316 0.000 1.421 173 H HN 0.569 nan 8.280 nan 0.000 0.532 174 M N -1.580 118.198 119.600 0.296 0.000 2.694 174 M HA 0.567 5.047 4.480 -0.000 0.000 0.276 174 M C -1.641 174.602 176.300 -0.095 0.000 1.167 174 M CA -0.961 54.479 55.300 0.234 0.000 0.849 174 M CB 2.217 34.974 32.600 0.262 0.000 1.705 174 M HN -0.072 nan 8.290 nan 0.000 0.504 175 A N 1.722 124.320 122.820 -0.370 0.000 2.492 175 A HA 0.734 5.054 4.320 -0.000 0.000 0.254 175 A C -0.019 177.357 177.584 -0.348 0.000 1.091 175 A CA 0.456 52.053 52.037 -0.734 0.000 0.768 175 A CB -0.568 18.180 19.000 -0.419 0.000 1.028 175 A HN 1.700 nan 8.150 nan 0.000 0.498 176 A N 2.884 125.531 122.820 -0.287 0.000 2.566 176 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 176 A C -0.101 177.427 177.584 -0.094 0.000 1.059 176 A CA -0.416 51.472 52.037 -0.248 0.000 0.691 176 A CB 0.648 19.563 19.000 -0.141 0.000 1.282 176 A HN 1.439 nan 8.150 nan 0.000 0.401 177 W N 1.273 122.577 121.300 0.008 0.000 3.005 177 W HA 0.528 5.188 4.660 -0.000 0.000 0.374 177 W C 0.008 176.552 176.519 0.042 0.000 1.076 177 W CA 0.280 57.636 57.345 0.020 0.000 1.794 177 W CB 0.106 29.585 29.460 0.031 0.000 1.113 177 W HN 0.772 nan 8.180 nan 0.000 0.584 178 S N 0.343 116.109 115.700 0.110 0.000 2.533 178 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 178 S C -0.613 173.994 174.600 0.011 0.000 1.143 178 S CA -0.019 58.260 58.200 0.132 0.000 0.891 178 S CB 1.534 64.840 63.200 0.176 0.000 1.105 178 S HN 0.291 nan 8.310 nan 0.000 0.468 179 G N 0.997 109.825 108.800 0.047 0.000 2.708 179 G HA2 0.784 4.744 3.960 -0.000 0.000 0.289 179 G HA3 0.784 4.744 3.960 -0.000 0.000 0.289 179 G C -1.240 173.604 174.900 -0.093 0.000 1.416 179 G CA -0.341 44.783 45.100 0.040 0.000 0.829 179 G HN 1.090 nan 8.290 nan 0.000 0.480 180 S N -1.860 113.809 115.700 -0.052 0.000 2.597 180 S HA 0.858 5.328 4.470 -0.000 0.000 0.274 180 S C -1.166 173.403 174.600 -0.052 0.000 1.132 180 S CA 0.452 58.509 58.200 -0.239 0.000 0.835 180 S CB 1.257 64.306 63.200 -0.252 0.000 1.092 180 S HN 2.378 nan 8.310 nan 0.000 0.457 181 A N 0.834 123.612 122.820 -0.070 0.000 2.610 181 A HA 0.895 5.215 4.320 -0.000 0.000 0.291 181 A C -0.898 176.713 177.584 0.045 0.000 1.086 181 A CA -0.182 51.772 52.037 -0.137 0.000 0.677 181 A CB 0.634 19.261 19.000 -0.622 0.000 1.278 181 A HN 2.226 nan 8.150 nan 0.000 0.414 182 c N -0.779 117.875 118.600 0.091 0.000 3.284 182 c HA 0.791 5.361 4.570 -0.000 0.000 0.338 182 c C -0.718 173.278 174.090 -0.156 0.000 1.237 182 c CA -0.777 55.596 56.329 0.074 0.000 1.276 182 c CB 0.335 42.867 42.510 0.037 0.000 1.601 182 c HN 1.246 nan 8.230 nan 0.000 0.494 183 H N 0.753 119.510 119.070 -0.521 0.000 2.467 183 H HA 0.548 5.104 4.556 -0.000 0.000 0.331 183 H C 0.486 175.643 175.328 -0.285 0.000 1.120 183 H CA 0.434 56.045 56.048 -0.727 0.000 1.270 183 H CB 1.377 30.441 29.762 -1.164 0.000 1.466 183 H HN 0.844 nan 8.280 nan 0.000 0.504 184 D N 2.076 122.322 120.400 -0.257 0.000 2.402 184 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 184 D C 1.435 177.865 176.300 0.217 0.000 1.128 184 D CA 0.477 54.497 54.000 0.034 0.000 0.833 184 D CB 0.481 41.346 40.800 0.108 0.000 0.971 184 D HN 0.835 nan 8.370 nan 0.000 0.503 185 G N 0.932 109.895 108.800 0.272 0.000 2.399 185 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.216 185 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.216 185 G C 1.206 176.194 174.900 0.148 0.000 1.096 185 G CA 0.245 45.487 45.100 0.236 0.000 0.650 185 G HN 0.380 nan 8.290 nan 0.000 0.512 186 K N 0.146 120.518 120.400 -0.047 0.000 2.287 186 K HA 0.425 4.745 4.320 -0.000 0.000 0.199 186 K C 0.627 177.057 176.600 -0.283 0.000 1.061 186 K CA 1.031 57.229 56.287 -0.149 0.000 0.976 186 K CB 0.731 33.071 32.500 -0.268 0.000 0.898 186 K HN 0.353 nan 8.250 nan 0.000 0.492 187 E N -0.827 118.971 120.200 -0.670 0.000 2.401 187 E HA 0.159 4.509 4.350 -0.000 0.000 0.280 187 E C -1.972 174.034 176.600 -0.990 0.000 1.039 187 E CA -0.652 55.282 56.400 -0.776 0.000 0.814 187 E CB 0.548 29.781 29.700 -0.779 0.000 1.275 187 E HN -0.005 nan 8.360 nan 0.000 0.448 188 W N 1.887 122.811 121.300 -0.626 0.000 2.266 188 W HA 0.393 5.053 4.660 0.000 0.000 0.317 188 W C 0.028 176.142 176.519 -0.676 0.000 1.310 188 W CA 0.006 57.004 57.345 -0.578 0.000 1.207 188 W CB 1.410 30.520 29.460 -0.582 0.000 1.199 188 W HN 0.206 nan 8.180 nan 0.000 0.544 189 T N 3.928 118.329 114.554 -0.254 0.000 2.795 189 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 189 T C -1.181 173.336 174.700 -0.305 0.000 0.980 189 T CA -0.417 61.613 62.100 -0.116 0.000 1.012 189 T CB 0.394 69.288 68.868 0.042 0.000 0.936 189 T HN 0.056 nan 8.240 nan 0.000 0.457 190 Y N 2.074 122.398 120.300 0.040 0.000 2.350 190 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 190 Y C -0.200 175.670 175.900 -0.051 0.000 0.961 190 Y CA -1.232 56.825 58.100 -0.071 0.000 1.100 190 Y CB 0.913 39.277 38.460 -0.160 0.000 1.179 190 Y HN 0.450 nan 8.280 nan 0.000 0.454 191 I N 2.478 123.088 120.570 0.065 0.000 2.404 191 I HA 0.760 4.930 4.170 -0.000 0.000 0.293 191 I C 0.160 176.279 176.117 0.003 0.000 0.992 191 I CA -0.269 61.041 61.300 0.017 0.000 1.149 191 I CB 2.096 40.074 38.000 -0.036 0.000 1.315 191 I HN 0.768 nan 8.210 nan 0.000 0.446 192 G N 5.052 113.838 108.800 -0.024 0.000 2.711 192 G HA2 0.582 4.542 3.960 -0.000 0.000 0.288 192 G HA3 0.582 4.542 3.960 -0.000 0.000 0.288 192 G C -1.618 173.169 174.900 -0.189 0.000 1.451 192 G CA -0.428 44.621 45.100 -0.084 0.000 1.186 192 G HN 0.310 nan 8.290 nan 0.000 0.560 193 V N 3.487 123.207 119.914 -0.323 0.000 2.407 193 V HA 0.608 4.728 4.120 -0.000 0.000 0.278 193 V C -0.331 175.106 176.094 -1.096 0.000 1.037 193 V CA -0.436 61.532 62.300 -0.553 0.000 0.900 193 V CB 1.228 32.731 31.823 -0.533 0.000 0.983 193 V HN 0.963 nan 8.190 nan 0.000 0.459 194 D N 2.832 122.683 120.400 -0.916 0.000 2.867 194 D HA 0.813 5.453 4.640 -0.000 0.000 0.308 194 D C -0.020 176.124 176.300 -0.260 0.000 1.202 194 D CA -0.028 53.349 54.000 -1.039 0.000 1.035 194 D CB 1.764 42.247 40.800 -0.528 0.000 1.427 194 D HN 1.098 nan 8.370 nan 0.000 0.570 195 G N -0.924 107.983 108.800 0.179 0.000 2.423 195 G HA2 0.176 4.136 3.960 -0.000 0.000 0.684 195 G HA3 0.176 4.136 3.960 -0.000 0.000 0.684 195 G C -2.987 172.142 174.900 0.382 0.000 1.309 195 G CA -0.547 44.694 45.100 0.235 0.000 0.950 195 G HN 0.641 nan 8.290 nan 0.000 0.587 196 P HA 0.224 nan 4.420 nan 0.000 0.269 196 P C 0.804 178.203 177.300 0.165 0.000 1.215 196 P CA 0.082 63.279 63.100 0.162 0.000 0.780 196 P CB 0.798 32.557 31.700 0.100 0.000 0.898 197 E N 1.275 121.511 120.200 0.061 0.000 2.130 197 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 197 E C 1.289 177.914 176.600 0.043 0.000 0.998 197 E CA 1.844 58.248 56.400 0.006 0.000 0.806 197 E CB -0.282 29.380 29.700 -0.064 0.000 0.738 197 E HN 0.671 nan 8.360 nan 0.000 0.459 198 N N -0.780 117.946 118.700 0.044 0.000 2.270 198 N HA -0.028 4.712 4.740 -0.000 0.000 0.198 198 N C 0.530 176.071 175.510 0.050 0.000 1.117 198 N CA 0.047 53.117 53.050 0.033 0.000 0.845 198 N CB 0.489 38.988 38.487 0.020 0.000 0.980 198 N HN -0.120 nan 8.380 nan 0.000 0.486 199 N N 0.312 119.063 118.700 0.085 0.000 2.600 199 N HA 0.170 4.910 4.740 -0.000 0.000 0.246 199 N C -1.015 174.577 175.510 0.136 0.000 1.454 199 N CA -0.162 52.947 53.050 0.098 0.000 1.120 199 N CB 0.496 39.032 38.487 0.081 0.000 1.478 199 N HN 0.359 nan 8.380 nan 0.000 0.541 200 A N 0.434 123.363 122.820 0.181 0.000 2.433 200 A HA 0.511 4.831 4.320 -0.000 0.000 0.250 200 A C -0.144 177.495 177.584 0.093 0.000 1.113 200 A CA 0.146 52.311 52.037 0.214 0.000 0.794 200 A CB 0.294 19.539 19.000 0.409 0.000 1.067 200 A HN 0.476 nan 8.150 nan 0.000 0.510 201 L N -0.028 121.187 121.223 -0.014 0.000 2.580 201 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 201 L C -1.018 175.771 176.870 -0.134 0.000 0.955 201 L CA -0.287 54.508 54.840 -0.074 0.000 0.886 201 L CB 1.608 43.617 42.059 -0.083 0.000 1.263 201 L HN 0.740 nan 8.230 nan 0.000 0.406 202 L N 5.043 126.219 121.223 -0.078 0.000 2.331 202 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 202 L C -0.711 176.126 176.870 -0.054 0.000 1.106 202 L CA 0.126 54.922 54.840 -0.072 0.000 0.824 202 L CB 0.345 42.407 42.059 0.004 0.000 1.142 202 L HN 0.660 nan 8.230 nan 0.000 0.443 203 K N 6.082 126.453 120.400 -0.048 0.000 2.318 203 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 203 K C -1.339 175.290 176.600 0.048 0.000 0.942 203 K CA -0.697 55.596 56.287 0.011 0.000 0.808 203 K CB 2.482 35.000 32.500 0.030 0.000 1.189 203 K HN 0.486 nan 8.250 nan 0.000 0.428 204 I N 1.624 122.245 120.570 0.084 0.000 2.545 204 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 204 I C -0.721 175.469 176.117 0.122 0.000 1.040 204 I CA -0.742 60.609 61.300 0.086 0.000 1.068 204 I CB 2.061 40.087 38.000 0.044 0.000 1.251 204 I HN 0.406 nan 8.210 nan 0.000 0.424 205 K N 5.107 125.578 120.400 0.118 0.000 2.426 205 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 205 K C -1.933 174.798 176.600 0.219 0.000 0.936 205 K CA -0.651 55.666 56.287 0.049 0.000 0.801 205 K CB 1.646 34.087 32.500 -0.097 0.000 1.139 205 K HN 0.508 nan 8.250 nan 0.000 0.424 206 Y N 4.482 124.799 120.300 0.029 0.000 2.417 206 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 206 Y C 0.690 176.645 175.900 0.091 0.000 0.961 206 Y CA 0.787 58.908 58.100 0.036 0.000 1.215 206 Y CB 0.966 39.432 38.460 0.011 0.000 1.120 206 Y HN 1.011 nan 8.280 nan 0.000 0.499 207 G N 4.840 113.621 108.800 -0.032 0.000 2.620 207 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.315 207 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.315 207 G C 0.966 175.969 174.900 0.172 0.000 1.179 207 G CA 0.845 46.003 45.100 0.096 0.000 0.971 207 G HN 0.509 nan 8.290 nan 0.000 0.544 208 E N 1.518 121.758 120.200 0.067 0.000 2.415 208 E HA 0.455 4.805 4.350 -0.000 0.000 0.197 208 E C 1.456 178.030 176.600 -0.044 0.000 1.007 208 E CA 0.791 57.202 56.400 0.019 0.000 0.890 208 E CB 0.313 30.039 29.700 0.043 0.000 0.891 208 E HN 0.891 nan 8.360 nan 0.000 0.496 209 A N 0.889 123.709 122.820 -0.000 0.000 2.331 209 A HA 0.409 4.729 4.320 -0.000 0.000 0.283 209 A C -0.907 176.636 177.584 -0.067 0.000 1.142 209 A CA -0.365 51.691 52.037 0.030 0.000 0.812 209 A CB -0.016 19.054 19.000 0.116 0.000 1.074 209 A HN -0.004 nan 8.150 nan 0.000 0.497 210 Y N 1.675 122.044 120.300 0.115 0.000 2.393 210 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 210 Y C 1.684 177.634 175.900 0.083 0.000 1.029 210 Y CA 0.727 58.886 58.100 0.098 0.000 1.239 210 Y CB 1.125 39.627 38.460 0.068 0.000 1.170 210 Y HN 0.799 nan 8.280 nan 0.000 0.515 211 T N -2.364 112.292 114.554 0.171 0.000 2.964 211 T HA 0.218 4.568 4.350 -0.000 0.000 0.249 211 T C 0.013 174.756 174.700 0.072 0.000 1.000 211 T CA 0.146 62.308 62.100 0.104 0.000 0.992 211 T CB 0.574 69.481 68.868 0.065 0.000 1.087 211 T HN 0.482 nan 8.240 nan 0.000 0.489 212 D N 0.375 120.820 120.400 0.076 0.000 2.710 212 D HA 0.482 5.122 4.640 -0.000 0.000 0.276 212 D C -1.509 174.816 176.300 0.043 0.000 1.267 212 D CA -0.016 54.013 54.000 0.049 0.000 0.772 212 D CB 2.098 42.913 40.800 0.025 0.000 1.299 212 D HN 0.355 nan 8.370 nan 0.000 0.421 213 T N -1.766 112.800 114.554 0.019 0.000 2.853 213 T HA 0.630 4.980 4.350 -0.000 0.000 0.311 213 T C -1.712 172.981 174.700 -0.012 0.000 1.307 213 T CA -0.662 61.419 62.100 -0.031 0.000 1.019 213 T CB 1.425 70.207 68.868 -0.143 0.000 1.264 213 T HN 0.334 nan 8.240 nan 0.000 0.497 214 Y N 1.145 121.340 120.300 -0.174 0.000 2.442 214 Y HA 0.552 5.102 4.550 0.000 0.000 0.344 214 Y C -0.191 175.618 175.900 -0.151 0.000 0.976 214 Y CA -0.771 57.268 58.100 -0.102 0.000 1.040 214 Y CB 1.644 40.091 38.460 -0.022 0.000 1.228 214 Y HN 0.826 nan 8.280 nan 0.000 0.451 215 H N 2.138 121.045 119.070 -0.271 0.000 2.496 215 H HA 0.199 4.755 4.556 -0.000 0.000 0.342 215 H C -0.251 175.100 175.328 0.039 0.000 1.170 215 H CA -0.481 55.511 56.048 -0.093 0.000 1.274 215 H CB 2.032 31.717 29.762 -0.128 0.000 1.538 215 H HN 0.587 nan 8.280 nan 0.000 0.542 216 S N 1.209 117.033 115.700 0.206 0.000 2.546 216 S HA -0.056 4.414 4.470 -0.000 0.000 0.290 216 S C 0.644 175.341 174.600 0.161 0.000 1.290 216 S CA -0.017 58.265 58.200 0.137 0.000 1.069 216 S CB -0.172 63.076 63.200 0.081 0.000 0.846 216 S HN 0.634 nan 8.310 nan 0.000 0.495 217 Y N 2.519 122.889 120.300 0.118 0.000 2.467 217 Y HA 0.637 5.187 4.550 0.000 0.000 0.259 217 Y C 1.319 177.263 175.900 0.074 0.000 1.084 217 Y CA 0.099 58.256 58.100 0.095 0.000 1.275 217 Y CB -0.238 38.313 38.460 0.150 0.000 1.208 217 Y HN 0.587 nan 8.280 nan 0.000 0.511 218 A N 0.503 123.136 122.820 -0.312 0.000 2.503 218 A HA 0.237 4.557 4.320 -0.000 0.000 0.263 218 A C 0.364 177.892 177.584 -0.094 0.000 1.258 218 A CA -0.077 51.874 52.037 -0.144 0.000 0.936 218 A CB -1.011 17.865 19.000 -0.207 0.000 1.070 218 A HN 0.532 nan 8.150 nan 0.000 0.522 219 N N 0.500 119.154 118.700 -0.076 0.000 2.708 219 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 219 N C -0.426 175.066 175.510 -0.030 0.000 1.017 219 N CA 1.041 54.074 53.050 -0.028 0.000 0.742 219 N CB -0.911 37.575 38.487 -0.001 0.000 0.943 219 N HN 0.465 nan 8.380 nan 0.000 0.539 220 N N 0.772 119.438 118.700 -0.057 0.000 2.685 220 N HA 0.276 5.016 4.740 -0.000 0.000 0.252 220 N C -0.891 174.598 175.510 -0.034 0.000 1.261 220 N CA -0.472 52.555 53.050 -0.039 0.000 0.768 220 N CB 0.180 38.643 38.487 -0.039 0.000 1.304 220 N HN 0.272 nan 8.380 nan 0.000 0.536 221 I N 0.995 121.572 120.570 0.013 0.000 7.356 221 I HA -0.320 3.850 4.170 -0.000 0.000 0.126 221 I C -0.128 176.067 176.117 0.130 0.000 1.829 221 I CA -0.052 61.293 61.300 0.075 0.000 2.068 221 I CB -0.677 37.313 38.000 -0.016 0.000 3.620 221 I HN 0.372 nan 8.210 nan 0.000 0.179 222 L N 5.086 126.401 121.223 0.153 0.000 2.628 222 L HA 0.136 4.476 4.340 -0.000 0.000 0.274 222 L C 0.762 177.756 176.870 0.206 0.000 1.209 222 L CA 1.263 56.172 54.840 0.115 0.000 0.930 222 L CB 0.114 42.238 42.059 0.108 0.000 1.183 222 L HN 0.317 nan 8.230 nan 0.000 0.492 223 R N 2.555 123.135 120.500 0.133 0.000 2.854 223 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 223 R C -0.348 175.981 176.300 0.048 0.000 0.996 223 R CA -0.468 55.719 56.100 0.145 0.000 0.961 223 R CB 2.043 32.423 30.300 0.134 0.000 1.182 223 R HN 0.719 nan 8.270 nan 0.000 0.479 224 T N -1.039 113.529 114.554 0.025 0.000 2.676 224 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 224 T C 0.525 175.189 174.700 -0.060 0.000 0.952 224 T CA -0.423 61.648 62.100 -0.047 0.000 1.040 224 T CB 1.415 70.234 68.868 -0.082 0.000 1.352 224 T HN 0.569 nan 8.240 nan 0.000 0.554 225 Q N -0.223 119.502 119.800 -0.124 0.000 2.291 225 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 225 Q C 0.124 176.037 176.000 -0.146 0.000 0.976 225 Q CA 1.134 56.855 55.803 -0.137 0.000 0.875 225 Q CB -0.034 28.602 28.738 -0.170 0.000 0.927 225 Q HN 0.654 nan 8.270 nan 0.000 0.450 226 E N -0.822 119.270 120.200 -0.181 0.000 3.170 226 E HA -0.197 4.153 4.350 -0.000 0.000 0.284 226 E C -0.955 175.307 176.600 -0.564 0.000 0.967 226 E CA 1.060 57.348 56.400 -0.187 0.000 0.919 226 E CB -1.316 28.451 29.700 0.113 0.000 1.469 226 E HN 0.490 nan 8.360 nan 0.000 0.444 227 S N -3.008 112.181 115.700 -0.852 0.000 2.727 227 S HA 0.800 5.270 4.470 -0.000 0.000 0.278 227 S C -0.189 173.955 174.600 -0.759 0.000 1.186 227 S CA -0.852 56.727 58.200 -1.035 0.000 0.836 227 S CB 1.176 64.233 63.200 -0.238 0.000 1.186 227 S HN 0.654 nan 8.310 nan 0.000 0.499 228 A N 0.617 123.281 122.820 -0.260 0.000 2.546 228 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 228 A C 1.013 178.579 177.584 -0.030 0.000 1.063 228 A CA -0.023 52.019 52.037 0.008 0.000 0.757 228 A CB -1.553 17.584 19.000 0.229 0.000 0.991 228 A HN 1.562 nan 8.150 nan 0.000 0.503 229 c N 1.883 120.470 118.600 -0.022 0.000 2.641 229 c HA 0.589 5.159 4.570 -0.000 0.000 0.318 229 c C 0.295 174.404 174.090 0.032 0.000 1.490 229 c CA -1.290 55.035 56.329 -0.007 0.000 2.260 229 c CB -0.036 42.463 42.510 -0.019 0.000 2.103 229 c HN 0.800 nan 8.230 nan 0.000 0.641 230 N N -0.436 118.281 118.700 0.027 0.000 2.500 230 N HA 0.386 5.126 4.740 -0.000 0.000 0.291 230 N C -1.689 173.954 175.510 0.223 0.000 1.092 230 N CA -0.151 52.931 53.050 0.053 0.000 0.890 230 N CB 1.731 39.998 38.487 -0.367 0.000 1.466 230 N HN 0.744 nan 8.380 nan 0.000 0.507 231 c N 2.448 121.232 118.600 0.307 0.000 2.355 231 c HA 0.664 5.234 4.570 -0.000 0.000 0.332 231 c C 0.545 174.731 174.090 0.159 0.000 1.255 231 c CA -0.832 55.605 56.329 0.179 0.000 1.792 231 c CB -0.047 42.468 42.510 0.008 0.000 2.300 231 c HN 0.699 nan 8.230 nan 0.000 0.515 232 I N 1.975 122.571 120.570 0.044 0.000 2.512 232 I HA 0.584 4.754 4.170 -0.000 0.000 0.287 232 I C 0.795 176.636 176.117 -0.460 0.000 1.069 232 I CA 0.512 61.653 61.300 -0.265 0.000 1.056 232 I CB 1.278 39.208 38.000 -0.117 0.000 1.229 232 I HN 0.973 nan 8.210 nan 0.000 0.429 233 G N 4.843 113.062 108.800 -0.969 0.000 2.379 233 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.297 233 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.297 233 G C 1.031 175.283 174.900 -1.081 0.000 1.004 233 G CA 0.552 45.166 45.100 -0.810 0.000 0.921 233 G HN 2.044 nan 8.290 nan 0.000 0.511 234 G N -1.459 106.647 108.800 -1.156 0.000 2.179 234 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 234 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 234 G C 0.136 174.498 174.900 -0.895 0.000 0.977 234 G CA 0.405 44.499 45.100 -1.676 0.000 0.641 234 G HN 1.069 nan 8.290 nan 0.000 0.533 235 N N 0.527 118.886 118.700 -0.569 0.000 2.485 235 N HA 0.420 5.160 4.740 -0.000 0.000 0.243 235 N C -0.002 175.308 175.510 -0.334 0.000 0.987 235 N CA 0.022 52.803 53.050 -0.448 0.000 0.940 235 N CB 1.122 39.372 38.487 -0.396 0.000 1.122 235 N HN 0.234 nan 8.380 nan 0.000 0.509 236 c N 2.654 121.057 118.600 -0.329 0.000 2.435 236 c HA 0.377 4.947 4.570 -0.000 0.000 0.375 236 c C 0.115 174.026 174.090 -0.299 0.000 1.281 236 c CA -0.655 55.562 56.329 -0.186 0.000 1.963 236 c CB -1.355 41.083 42.510 -0.119 0.000 2.490 236 c HN 0.531 nan 8.230 nan 0.000 0.557 237 Y N 2.588 122.850 120.300 -0.064 0.000 2.331 237 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 237 Y C -0.027 175.893 175.900 0.032 0.000 0.992 237 Y CA -0.619 57.459 58.100 -0.036 0.000 1.121 237 Y CB 1.123 39.524 38.460 -0.099 0.000 1.184 237 Y HN 0.563 nan 8.280 nan 0.000 0.469 238 L N 5.187 126.527 121.223 0.195 0.000 2.409 238 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 238 L C -0.920 175.904 176.870 -0.077 0.000 0.980 238 L CA -0.813 54.065 54.840 0.064 0.000 0.826 238 L CB 1.568 43.589 42.059 -0.063 0.000 1.268 238 L HN 0.684 nan 8.230 nan 0.000 0.407 239 M N 6.549 125.970 119.600 -0.299 0.000 2.217 239 M HA 0.425 4.905 4.480 -0.000 0.000 0.354 239 M C -0.947 175.107 176.300 -0.410 0.000 1.225 239 M CA -0.187 54.623 55.300 -0.816 0.000 1.137 239 M CB 0.509 32.639 32.600 -0.782 0.000 1.576 239 M HN 0.721 nan 8.290 nan 0.000 0.461 240 I N 1.217 121.559 120.570 -0.379 0.000 2.730 240 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 240 I C -0.882 175.203 176.117 -0.054 0.000 1.089 240 I CA -0.569 60.638 61.300 -0.155 0.000 1.041 240 I CB 2.476 40.424 38.000 -0.088 0.000 1.235 240 I HN 0.552 nan 8.210 nan 0.000 0.423 241 T N 2.107 116.674 114.554 0.021 0.000 2.901 241 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 241 T C -1.817 172.884 174.700 0.001 0.000 1.084 241 T CA -0.228 61.909 62.100 0.061 0.000 1.008 241 T CB 1.746 70.601 68.868 -0.021 0.000 1.170 241 T HN 0.835 nan 8.240 nan 0.000 0.509 242 D N -0.124 120.207 120.400 -0.114 0.000 2.977 242 D HA 0.631 5.271 4.640 -0.000 0.000 0.220 242 D C -0.359 175.800 176.300 -0.235 0.000 1.267 242 D CA 0.547 54.350 54.000 -0.328 0.000 0.884 242 D CB 1.763 41.937 40.800 -1.043 0.000 1.667 242 D HN 1.046 nan 8.370 nan 0.000 0.536 243 G N 0.750 109.455 108.800 -0.159 0.000 2.369 243 G HA2 0.292 4.252 3.960 -0.000 0.000 0.307 243 G HA3 0.292 4.252 3.960 -0.000 0.000 0.307 243 G C -1.054 173.807 174.900 -0.064 0.000 1.327 243 G CA -0.269 44.768 45.100 -0.105 0.000 0.963 243 G HN 0.438 nan 8.290 nan 0.000 0.590 244 S N -0.591 115.094 115.700 -0.025 0.000 2.576 244 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 244 S C 1.749 176.383 174.600 0.057 0.000 1.339 244 S CA 0.914 59.120 58.200 0.008 0.000 1.039 244 S CB 1.037 64.249 63.200 0.019 0.000 0.902 244 S HN 2.044 nan 8.310 nan 0.000 0.516 245 A N 3.345 126.198 122.820 0.055 0.000 2.121 245 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 245 A C 1.514 179.129 177.584 0.052 0.000 1.154 245 A CA 1.258 53.352 52.037 0.095 0.000 0.679 245 A CB -0.235 18.788 19.000 0.039 0.000 0.795 245 A HN 0.751 nan 8.150 nan 0.000 0.458 246 S N -1.618 114.082 115.700 0.000 0.000 2.846 246 S HA 0.511 4.981 4.470 -0.000 0.000 0.249 246 S C 0.540 175.067 174.600 -0.122 0.000 1.028 246 S CA 0.030 58.170 58.200 -0.099 0.000 1.043 246 S CB 0.655 63.812 63.200 -0.071 0.000 0.990 246 S HN 0.832 nan 8.310 nan 0.000 0.564 247 G N 1.055 109.844 108.800 -0.018 0.000 2.793 247 G HA2 0.514 4.474 3.960 -0.000 0.000 0.248 247 G HA3 0.514 4.474 3.960 -0.000 0.000 0.248 247 G C -1.400 173.640 174.900 0.234 0.000 1.198 247 G CA -0.718 44.432 45.100 0.083 0.000 0.865 247 G HN 0.122 nan 8.290 nan 0.000 0.534 248 I N 1.821 122.514 120.570 0.205 0.000 2.517 248 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 248 I C 0.060 176.180 176.117 0.005 0.000 1.106 248 I CA 0.276 61.680 61.300 0.173 0.000 1.402 248 I CB 0.597 38.671 38.000 0.123 0.000 1.399 248 I HN 0.126 nan 8.210 nan 0.000 0.535 249 S N 5.576 121.175 115.700 -0.168 0.000 2.158 249 S HA 0.146 4.616 4.470 -0.000 0.000 0.160 249 S C 0.145 174.660 174.600 -0.142 0.000 1.693 249 S CA -0.630 57.391 58.200 -0.298 0.000 1.251 249 S CB 0.104 62.850 63.200 -0.757 0.000 1.153 249 S HN 0.570 nan 8.310 nan 0.000 0.439 250 E N 2.340 122.556 120.200 0.028 0.000 2.292 250 E HA 0.099 4.449 4.350 -0.000 0.000 0.265 250 E C 0.633 177.338 176.600 0.175 0.000 1.093 250 E CA -0.299 56.168 56.400 0.112 0.000 0.922 250 E CB 0.177 29.969 29.700 0.154 0.000 1.001 250 E HN 0.741 nan 8.360 nan 0.000 0.444 251 C N 3.647 123.008 119.300 0.100 0.000 2.480 251 C HA 0.651 5.111 4.460 -0.000 0.000 0.358 251 C C 0.224 175.241 174.990 0.045 0.000 1.309 251 C CA -0.726 58.333 59.018 0.068 0.000 2.465 251 C CB 0.493 28.202 27.740 -0.051 0.000 2.379 251 C HN 0.858 nan 8.230 nan 0.000 0.642 252 R N -0.333 120.118 120.500 -0.083 0.000 2.799 252 R HA 0.681 5.021 4.340 -0.000 0.000 0.270 252 R C -1.776 174.323 176.300 -0.336 0.000 1.010 252 R CA -0.473 55.546 56.100 -0.134 0.000 0.916 252 R CB 1.703 31.864 30.300 -0.232 0.000 1.228 252 R HN 0.758 nan 8.270 nan 0.000 0.469 253 F N 1.591 121.433 119.950 -0.178 0.000 2.495 253 F HA 0.478 5.005 4.527 0.000 0.000 0.327 253 F C -0.205 175.443 175.800 -0.253 0.000 1.103 253 F CA -0.667 57.237 58.000 -0.160 0.000 0.949 253 F CB 1.423 40.381 39.000 -0.070 0.000 1.142 253 F HN 0.037 nan 8.300 nan 0.000 0.457 254 L N 3.139 124.305 121.223 -0.095 0.000 2.325 254 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 254 L C -0.247 176.534 176.870 -0.149 0.000 1.054 254 L CA -0.884 53.834 54.840 -0.204 0.000 0.804 254 L CB 1.672 43.553 42.059 -0.296 0.000 1.200 254 L HN 0.521 nan 8.230 nan 0.000 0.436 255 K N 3.916 124.171 120.400 -0.242 0.000 2.293 255 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 255 K C -1.172 175.212 176.600 -0.360 0.000 1.010 255 K CA -0.423 55.594 56.287 -0.451 0.000 0.875 255 K CB 0.892 33.111 32.500 -0.467 0.000 1.106 255 K HN 0.498 nan 8.250 nan 0.000 0.450 256 I N 4.210 124.554 120.570 -0.378 0.000 2.406 256 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 256 I C -0.275 175.650 176.117 -0.319 0.000 0.999 256 I CA -0.841 60.291 61.300 -0.281 0.000 1.124 256 I CB 1.847 39.722 38.000 -0.207 0.000 1.289 256 I HN 0.481 nan 8.210 nan 0.000 0.441 257 R N 5.111 125.430 120.500 -0.302 0.000 2.476 257 R HA 0.318 4.658 4.340 -0.000 0.000 0.305 257 R C -0.395 175.675 176.300 -0.383 0.000 0.965 257 R CA -0.422 55.472 56.100 -0.344 0.000 0.867 257 R CB 1.024 31.142 30.300 -0.304 0.000 1.176 257 R HN 0.661 nan 8.270 nan 0.000 0.447 258 E N 2.514 122.392 120.200 -0.536 0.000 2.294 258 E HA -0.270 4.080 4.350 -0.000 0.000 0.228 258 E C 0.498 176.481 176.600 -1.028 0.000 1.253 258 E CA 1.041 56.793 56.400 -1.079 0.000 0.716 258 E CB -1.010 28.385 29.700 -0.509 0.000 1.184 258 E HN 1.136 nan 8.360 nan 0.000 0.374 259 G N -0.398 107.984 108.800 -0.697 0.000 2.159 259 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.256 259 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.256 259 G C 0.144 174.943 174.900 -0.169 0.000 0.977 259 G CA 0.456 45.379 45.100 -0.296 0.000 0.652 259 G HN 0.292 nan 8.290 nan 0.000 0.531 260 R N -0.561 119.819 120.500 -0.200 0.000 2.670 260 R HA 0.630 4.970 4.340 -0.000 0.000 0.289 260 R C 0.105 176.332 176.300 -0.122 0.000 0.965 260 R CA -1.006 55.023 56.100 -0.118 0.000 0.899 260 R CB 1.529 31.771 30.300 -0.096 0.000 1.173 260 R HN 0.211 nan 8.270 nan 0.000 0.456 261 I N 4.445 124.972 120.570 -0.071 0.000 2.471 261 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 261 I C 1.512 177.585 176.117 -0.073 0.000 1.079 261 I CA 0.360 61.615 61.300 -0.076 0.000 1.398 261 I CB 0.708 38.705 38.000 -0.004 0.000 1.403 261 I HN 0.698 nan 8.210 nan 0.000 0.530 262 I N 2.292 122.793 120.570 -0.114 0.000 4.288 262 I HA 0.420 4.590 4.170 -0.000 0.000 0.331 262 I C 0.308 176.373 176.117 -0.086 0.000 1.322 262 I CA -0.122 61.121 61.300 -0.096 0.000 1.149 262 I CB 0.337 38.264 38.000 -0.122 0.000 1.112 262 I HN 0.423 nan 8.210 nan 0.000 0.403 263 K N 1.762 122.096 120.400 -0.111 0.000 2.557 263 K HA 0.400 4.720 4.320 -0.000 0.000 0.261 263 K C -1.416 175.087 176.600 -0.162 0.000 0.932 263 K CA -0.438 55.786 56.287 -0.105 0.000 0.829 263 K CB 2.445 34.888 32.500 -0.096 0.000 1.358 263 K HN 0.088 nan 8.250 nan 0.000 0.430 264 E N 3.479 123.553 120.200 -0.209 0.000 2.174 264 E HA 0.335 4.685 4.350 -0.000 0.000 0.282 264 E C -0.703 175.500 176.600 -0.661 0.000 0.992 264 E CA -0.451 55.677 56.400 -0.453 0.000 0.803 264 E CB 1.420 30.824 29.700 -0.493 0.000 1.090 264 E HN 0.331 nan 8.360 nan 0.000 0.396 265 I N 3.868 124.103 120.570 -0.559 0.000 2.362 265 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 265 I C -0.877 174.998 176.117 -0.404 0.000 0.994 265 I CA -0.749 60.332 61.300 -0.366 0.000 1.158 265 I CB 0.656 38.612 38.000 -0.073 0.000 1.315 265 I HN 0.382 nan 8.210 nan 0.000 0.451 266 F N 6.886 126.866 119.950 0.050 0.000 2.334 266 F HA 0.462 4.989 4.527 -0.000 0.000 0.367 266 F C -2.011 173.827 175.800 0.063 0.000 1.115 266 F CA -2.526 55.497 58.000 0.038 0.000 1.116 266 F CB 0.129 39.133 39.000 0.008 0.000 1.230 266 F HN 0.225 nan 8.300 nan 0.000 0.484 267 P HA 0.278 nan 4.420 nan 0.000 0.272 267 P C -0.136 177.251 177.300 0.145 0.000 1.240 267 P CA -0.343 62.867 63.100 0.184 0.000 0.791 267 P CB 0.807 32.639 31.700 0.220 0.000 0.978 268 T N -2.787 111.831 114.554 0.105 0.000 2.907 268 T HA 0.734 5.084 4.350 -0.000 0.000 0.290 268 T C 0.335 175.048 174.700 0.022 0.000 1.066 268 T CA -0.008 62.129 62.100 0.062 0.000 1.012 268 T CB 1.510 70.410 68.868 0.054 0.000 1.184 268 T HN 0.773 nan 8.240 nan 0.000 0.522 269 G N 1.090 109.878 108.800 -0.020 0.000 2.503 269 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.235 269 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.235 269 G C -0.357 174.502 174.900 -0.068 0.000 1.179 269 G CA -0.308 44.743 45.100 -0.082 0.000 0.944 269 G HN 0.891 nan 8.290 nan 0.000 0.580 270 R N 1.451 121.891 120.500 -0.099 0.000 2.441 270 R HA 0.337 4.677 4.340 -0.000 0.000 0.300 270 R C 1.312 177.615 176.300 0.005 0.000 1.284 270 R CA 0.805 56.868 56.100 -0.062 0.000 1.069 270 R CB -0.261 29.984 30.300 -0.091 0.000 1.087 270 R HN 1.283 nan 8.270 nan 0.000 0.519 271 V N 1.400 121.328 119.914 0.023 0.000 3.380 271 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 271 V C 1.869 178.010 176.094 0.077 0.000 1.434 271 V CA -0.218 62.120 62.300 0.063 0.000 1.075 271 V CB 0.170 32.033 31.823 0.066 0.000 0.954 271 V HN 0.465 nan 8.190 nan 0.000 0.444 272 K N 1.230 121.670 120.400 0.067 0.000 2.020 272 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 272 K C 0.642 177.389 176.600 0.244 0.000 1.050 272 K CA 2.183 58.527 56.287 0.095 0.000 0.929 272 K CB -0.113 32.377 32.500 -0.017 0.000 0.714 272 K HN 0.790 nan 8.250 nan 0.000 0.443 273 H N -1.136 118.031 119.070 0.160 0.000 3.179 273 H HA 0.234 4.790 4.556 -0.000 0.000 0.331 273 H C -1.894 173.497 175.328 0.105 0.000 1.013 273 H CA -0.663 55.481 56.048 0.161 0.000 1.430 273 H CB 1.739 31.634 29.762 0.221 0.000 1.895 273 H HN 0.012 nan 8.280 nan 0.000 0.468 274 T N 4.810 119.457 114.554 0.155 0.000 3.071 274 T HA 0.305 4.655 4.350 -0.000 0.000 0.311 274 T C -1.232 173.510 174.700 0.070 0.000 1.042 274 T CA -0.975 61.221 62.100 0.159 0.000 1.028 274 T CB 1.627 70.557 68.868 0.103 0.000 1.068 274 T HN 0.729 nan 8.240 nan 0.000 0.451 275 E N 1.259 121.524 120.200 0.108 0.000 2.413 275 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 275 E C -1.142 175.474 176.600 0.026 0.000 0.958 275 E CA -1.157 55.272 56.400 0.049 0.000 0.779 275 E CB 1.387 31.139 29.700 0.087 0.000 1.278 275 E HN 0.565 nan 8.360 nan 0.000 0.456 276 E N -0.147 120.048 120.200 -0.007 0.000 2.320 276 E HA -0.186 4.164 4.350 -0.000 0.000 0.234 276 E C -0.775 175.810 176.600 -0.024 0.000 1.183 276 E CA 0.499 56.879 56.400 -0.034 0.000 0.713 276 E CB -2.174 27.480 29.700 -0.076 0.000 1.226 276 E HN 0.498 nan 8.360 nan 0.000 0.382 277 c N 1.279 119.867 118.600 -0.020 0.000 2.633 277 c HA 0.094 4.664 4.570 -0.000 0.000 0.415 277 c C 1.326 175.449 174.090 0.055 0.000 1.393 277 c CA -0.023 56.323 56.329 0.027 0.000 1.700 277 c CB -0.284 42.252 42.510 0.044 0.000 2.541 277 c HN 0.284 nan 8.230 nan 0.000 0.603 278 T N 4.072 118.697 114.554 0.120 0.000 2.794 278 T HA 0.287 4.637 4.350 -0.000 0.000 0.304 278 T C 0.091 174.930 174.700 0.231 0.000 0.973 278 T CA -0.198 62.011 62.100 0.181 0.000 0.972 278 T CB -0.108 68.918 68.868 0.263 0.000 0.952 278 T HN 0.790 nan 8.240 nan 0.000 0.509 279 c N 2.866 121.544 118.600 0.130 0.000 2.397 279 c HA 1.002 5.572 4.570 -0.000 0.000 0.343 279 c C 1.079 175.164 174.090 -0.009 0.000 1.188 279 c CA -0.609 55.772 56.329 0.086 0.000 1.992 279 c CB 0.951 43.488 42.510 0.046 0.000 2.358 279 c HN 1.060 nan 8.230 nan 0.000 0.518 280 G N 0.042 108.822 108.800 -0.034 0.000 2.677 280 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 280 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 280 G C -1.541 173.287 174.900 -0.119 0.000 1.435 280 G CA -0.500 44.587 45.100 -0.022 0.000 0.826 280 G HN 0.445 nan 8.290 nan 0.000 0.491 281 F N 1.497 121.435 119.950 -0.020 0.000 2.471 281 F HA 0.436 4.963 4.527 0.000 0.000 0.365 281 F C 1.556 177.019 175.800 -0.561 0.000 1.095 281 F CA 0.244 58.124 58.000 -0.200 0.000 1.174 281 F CB 1.748 40.688 39.000 -0.100 0.000 1.105 281 F HN 0.563 nan 8.300 nan 0.000 0.535 282 A N 2.534 124.995 122.820 -0.598 0.000 2.067 282 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 282 A C 0.898 178.374 177.584 -0.180 0.000 1.156 282 A CA 1.217 52.870 52.037 -0.641 0.000 0.683 282 A CB -0.288 18.483 19.000 -0.383 0.000 0.808 282 A HN 0.745 nan 8.150 nan 0.000 0.455 283 S N -3.307 112.365 115.700 -0.047 0.000 2.654 283 S HA 0.167 4.637 4.470 -0.000 0.000 0.267 283 S C 0.057 174.664 174.600 0.012 0.000 1.151 283 S CA -0.141 58.051 58.200 -0.013 0.000 0.873 283 S CB -0.195 62.990 63.200 -0.024 0.000 1.181 283 S HN 0.013 nan 8.310 nan 0.000 0.489 284 N N 0.976 119.654 118.700 -0.036 0.000 2.364 284 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 284 N C 1.720 177.231 175.510 0.002 0.000 1.022 284 N CA 1.731 54.752 53.050 -0.050 0.000 0.883 284 N CB -0.552 37.909 38.487 -0.043 0.000 0.965 284 N HN 0.800 nan 8.380 nan 0.000 0.438 285 K N -0.166 120.236 120.400 0.002 0.000 2.284 285 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 285 K C 0.768 177.350 176.600 -0.031 0.000 1.048 285 K CA 0.665 56.946 56.287 -0.011 0.000 0.987 285 K CB -0.025 32.463 32.500 -0.021 0.000 0.800 285 K HN 0.119 nan 8.250 nan 0.000 0.486 286 T N 0.756 115.300 114.554 -0.016 0.000 2.881 286 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 286 T C -0.666 173.969 174.700 -0.107 0.000 0.990 286 T CA -0.398 61.652 62.100 -0.084 0.000 0.976 286 T CB 1.220 70.037 68.868 -0.084 0.000 0.970 286 T HN 0.272 nan 8.240 nan 0.000 0.438 287 I N 3.119 123.533 120.570 -0.259 0.000 2.365 287 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 287 I C 0.498 176.473 176.117 -0.238 0.000 1.004 287 I CA -0.372 60.706 61.300 -0.370 0.000 1.311 287 I CB 0.979 38.633 38.000 -0.576 0.000 1.401 287 I HN 0.543 nan 8.210 nan 0.000 0.491 288 E N 5.184 125.335 120.200 -0.082 0.000 2.195 288 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 288 E C -1.452 175.180 176.600 0.055 0.000 0.923 288 E CA -0.731 55.648 56.400 -0.034 0.000 0.790 288 E CB 2.157 31.997 29.700 0.233 0.000 1.155 288 E HN 0.505 nan 8.360 nan 0.000 0.402 289 c N 1.712 120.163 118.600 -0.248 0.000 2.547 289 c HA 0.764 5.334 4.570 -0.000 0.000 0.313 289 c C -0.162 173.695 174.090 -0.389 0.000 1.191 289 c CA -0.805 55.480 56.329 -0.074 0.000 1.474 289 c CB 0.940 43.489 42.510 0.064 0.000 2.081 289 c HN 0.793 nan 8.230 nan 0.000 0.476 290 A N 1.766 124.487 122.820 -0.164 0.000 2.258 290 A HA 0.752 5.072 4.320 -0.000 0.000 0.316 290 A C -0.113 177.490 177.584 0.031 0.000 1.279 290 A CA -0.197 51.762 52.037 -0.130 0.000 0.876 290 A CB 0.001 18.899 19.000 -0.170 0.000 1.170 290 A HN 1.007 nan 8.150 nan 0.000 0.520 291 c N 0.865 119.493 118.600 0.047 0.000 2.857 291 c HA 0.829 5.399 4.570 -0.000 0.000 0.397 291 c C 0.418 174.538 174.090 0.050 0.000 1.558 291 c CA -0.849 55.512 56.329 0.053 0.000 1.694 291 c CB 1.168 43.717 42.510 0.065 0.000 2.120 291 c HN 0.922 nan 8.230 nan 0.000 0.475 292 R N 1.057 121.589 120.500 0.052 0.000 2.437 292 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 292 R C -1.818 174.530 176.300 0.080 0.000 0.955 292 R CA -0.051 56.070 56.100 0.036 0.000 0.851 292 R CB 0.991 31.295 30.300 0.007 0.000 1.161 292 R HN 0.851 nan 8.270 nan 0.000 0.446 293 D N 2.817 123.216 120.400 -0.002 0.000 2.303 293 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 293 D C -0.369 175.729 176.300 -0.337 0.000 1.068 293 D CA -0.349 53.565 54.000 -0.144 0.000 0.830 293 D CB 1.678 42.445 40.800 -0.055 0.000 1.109 293 D HN 0.637 nan 8.370 nan 0.000 0.496 294 N N 1.449 119.727 118.700 -0.705 0.000 2.236 294 N HA 0.086 4.826 4.740 -0.000 0.000 0.196 294 N C 0.462 175.679 175.510 -0.488 0.000 1.114 294 N CA 0.180 52.971 53.050 -0.432 0.000 0.859 294 N CB 0.605 38.971 38.487 -0.201 0.000 0.982 294 N HN 0.148 nan 8.380 nan 0.000 0.493 295 S N -1.270 113.989 115.700 -0.734 0.000 2.748 295 S HA 0.180 4.650 4.470 -0.000 0.000 0.241 295 S C 0.572 174.820 174.600 -0.587 0.000 1.064 295 S CA 0.160 57.894 58.200 -0.775 0.000 0.892 295 S CB 0.029 62.376 63.200 -1.421 0.000 0.810 295 S HN 0.276 nan 8.310 nan 0.000 0.555 296 Y N 1.184 121.385 120.300 -0.166 0.000 2.581 296 Y HA 0.454 5.005 4.550 0.000 0.000 0.271 296 Y C 1.066 176.898 175.900 -0.113 0.000 1.100 296 Y CA 0.044 58.080 58.100 -0.106 0.000 1.281 296 Y CB 0.306 38.725 38.460 -0.069 0.000 1.237 296 Y HN 0.189 nan 8.280 nan 0.000 0.514 297 T N -1.161 113.395 114.554 0.003 0.000 2.868 297 T HA 0.659 5.009 4.350 -0.000 0.000 0.306 297 T C 0.053 174.686 174.700 -0.111 0.000 1.224 297 T CA -0.097 61.962 62.100 -0.068 0.000 1.012 297 T CB 1.541 70.371 68.868 -0.062 0.000 1.221 297 T HN 0.015 nan 8.240 nan 0.000 0.499 298 A N 2.378 125.097 122.820 -0.169 0.000 2.308 298 A HA 0.373 4.693 4.320 -0.000 0.000 0.217 298 A C 0.690 178.183 177.584 -0.152 0.000 1.216 298 A CA 0.078 52.023 52.037 -0.153 0.000 0.864 298 A CB -0.221 18.686 19.000 -0.155 0.000 0.902 298 A HN 0.688 nan 8.150 nan 0.000 0.499 299 K N 1.182 121.469 120.400 -0.189 0.000 2.298 299 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 299 K C -0.195 176.393 176.600 -0.019 0.000 1.032 299 K CA -0.203 56.033 56.287 -0.085 0.000 0.958 299 K CB 0.706 33.153 32.500 -0.088 0.000 0.978 299 K HN 0.293 nan 8.250 nan 0.000 0.472 300 R N 3.392 123.902 120.500 0.016 0.000 2.347 300 R HA 0.121 4.462 4.340 -0.000 0.000 0.304 300 R C -2.314 174.054 176.300 0.113 0.000 1.072 300 R CA -1.874 54.258 56.100 0.053 0.000 0.980 300 R CB 0.209 30.542 30.300 0.056 0.000 0.986 300 R HN 0.347 nan 8.270 nan 0.000 0.448 301 P HA -0.085 nan 4.420 nan 0.000 0.265 301 P C -1.017 176.434 177.300 0.251 0.000 1.193 301 P CA 0.472 63.673 63.100 0.168 0.000 0.765 301 P CB 0.275 32.059 31.700 0.140 0.000 0.823 302 F N 4.567 124.642 119.950 0.208 0.000 2.445 302 F HA 0.362 4.889 4.527 0.000 0.000 0.348 302 F C -0.781 175.268 175.800 0.415 0.000 1.125 302 F CA -0.795 57.358 58.000 0.255 0.000 0.983 302 F CB 1.014 40.169 39.000 0.258 0.000 1.198 302 F HN -0.036 nan 8.300 nan 0.000 0.436 303 V N 5.996 125.870 119.914 -0.067 0.000 2.439 303 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 303 V C -0.427 175.636 176.094 -0.052 0.000 1.039 303 V CA -0.815 61.546 62.300 0.102 0.000 0.913 303 V CB 1.389 33.290 31.823 0.130 0.000 0.983 303 V HN 0.590 nan 8.190 nan 0.000 0.460 304 K N 5.029 125.510 120.400 0.136 0.000 2.425 304 K HA 0.577 4.897 4.320 -0.000 0.000 0.259 304 K C -1.166 175.390 176.600 -0.072 0.000 0.978 304 K CA -0.472 55.794 56.287 -0.034 0.000 0.883 304 K CB 2.074 34.498 32.500 -0.127 0.000 1.110 304 K HN 0.534 nan 8.250 nan 0.000 0.436 305 L N 3.443 124.531 121.223 -0.225 0.000 2.305 305 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 305 L C -0.514 176.190 176.870 -0.278 0.000 1.013 305 L CA -0.693 53.948 54.840 -0.331 0.000 0.819 305 L CB 1.001 42.682 42.059 -0.630 0.000 1.227 305 L HN 0.591 nan 8.230 nan 0.000 0.417 306 N N 3.799 122.382 118.700 -0.194 0.000 2.401 306 N HA 0.034 4.774 4.740 -0.000 0.000 0.255 306 N C 0.717 176.102 175.510 -0.210 0.000 1.110 306 N CA -0.158 52.800 53.050 -0.153 0.000 0.949 306 N CB 1.770 40.213 38.487 -0.073 0.000 1.110 306 N HN 0.569 nan 8.380 nan 0.000 0.490 307 V N 1.249 121.016 119.914 -0.244 0.000 3.461 307 V HA 0.097 4.217 4.120 -0.000 0.000 0.267 307 V C 1.366 177.432 176.094 -0.047 0.000 1.186 307 V CA 0.971 63.103 62.300 -0.280 0.000 1.154 307 V CB -0.442 31.175 31.823 -0.343 0.000 0.802 307 V HN 0.530 nan 8.190 nan 0.000 0.474 308 E N 1.662 121.842 120.200 -0.034 0.000 2.140 308 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 308 E C 2.132 178.735 176.600 0.006 0.000 0.973 308 E CA 1.438 57.839 56.400 0.002 0.000 0.829 308 E CB 0.052 29.752 29.700 -0.001 0.000 0.781 308 E HN 0.842 nan 8.360 nan 0.000 0.466 309 T N -2.283 112.267 114.554 -0.007 0.000 3.054 309 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 309 T C -0.060 174.643 174.700 0.006 0.000 1.035 309 T CA -0.198 61.904 62.100 0.003 0.000 0.941 309 T CB 0.202 69.073 68.868 0.004 0.000 1.026 309 T HN -0.146 nan 8.240 nan 0.000 0.533 310 D N 2.474 122.872 120.400 -0.005 0.000 2.737 310 D HA -0.115 4.525 4.640 -0.000 0.000 0.238 310 D C -0.176 176.115 176.300 -0.015 0.000 1.157 310 D CA 1.518 55.523 54.000 0.007 0.000 0.694 310 D CB -1.735 39.103 40.800 0.063 0.000 1.021 310 D HN 0.811 nan 8.370 nan 0.000 0.420 311 T N -2.767 111.761 114.554 -0.043 0.000 2.861 311 T HA 0.802 5.152 4.350 -0.000 0.000 0.287 311 T C -0.302 174.370 174.700 -0.047 0.000 1.003 311 T CA -0.550 61.541 62.100 -0.015 0.000 0.977 311 T CB 2.699 71.573 68.868 0.011 0.000 0.996 311 T HN 0.349 nan 8.240 nan 0.000 0.448 312 A N 2.066 124.882 122.820 -0.006 0.000 2.371 312 A HA 0.821 5.141 4.320 -0.000 0.000 0.311 312 A C -0.555 177.088 177.584 0.098 0.000 1.068 312 A CA -0.794 51.241 52.037 -0.004 0.000 0.744 312 A CB 1.562 20.538 19.000 -0.039 0.000 1.239 312 A HN 0.941 nan 8.150 nan 0.000 0.435 313 E N 1.318 121.623 120.200 0.174 0.000 2.312 313 E HA 0.743 5.093 4.350 -0.000 0.000 0.267 313 E C -1.600 175.194 176.600 0.323 0.000 0.894 313 E CA -0.558 55.983 56.400 0.235 0.000 0.773 313 E CB 1.719 31.638 29.700 0.366 0.000 1.241 313 E HN 0.616 nan 8.360 nan 0.000 0.432 314 I N 3.263 123.910 120.570 0.128 0.000 2.569 314 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 314 I C -0.601 175.406 176.117 -0.184 0.000 1.088 314 I CA -0.812 60.570 61.300 0.136 0.000 1.047 314 I CB 1.700 39.781 38.000 0.135 0.000 1.237 314 I HN 0.351 nan 8.210 nan 0.000 0.421 315 R N 5.530 125.892 120.500 -0.231 0.000 2.707 315 R HA 0.587 4.927 4.340 -0.000 0.000 0.272 315 R C -1.142 175.125 176.300 -0.055 0.000 1.011 315 R CA -1.109 54.728 56.100 -0.438 0.000 0.893 315 R CB 2.263 31.859 30.300 -1.173 0.000 1.233 315 R HN 0.479 nan 8.270 nan 0.000 0.464 316 L N 1.989 123.188 121.223 -0.039 0.000 2.499 316 L HA 0.136 4.476 4.340 -0.000 0.000 0.281 316 L C 0.837 177.781 176.870 0.123 0.000 1.234 316 L CA 0.432 55.304 54.840 0.055 0.000 0.839 316 L CB 0.100 42.155 42.059 -0.005 0.000 1.104 316 L HN 0.376 nan 8.230 nan 0.000 0.500 317 M N 1.946 121.622 119.600 0.127 0.000 2.217 317 M HA -0.006 4.474 4.480 -0.000 0.000 0.352 317 M C 0.908 177.221 176.300 0.022 0.000 1.376 317 M CA -0.039 55.292 55.300 0.053 0.000 1.107 317 M CB 0.847 33.428 32.600 -0.031 0.000 1.723 317 M HN 0.770 nan 8.290 nan 0.000 0.461 318 c N 2.753 121.358 118.600 0.008 0.000 2.500 318 c HA -0.000 4.570 4.570 -0.000 0.000 0.273 318 c C 1.618 175.714 174.090 0.009 0.000 1.428 318 c CA 0.429 56.767 56.329 0.016 0.000 1.766 318 c CB -0.609 41.910 42.510 0.014 0.000 1.817 318 c HN 0.889 nan 8.230 nan 0.000 0.543 319 T N 0.730 115.251 114.554 -0.056 0.000 2.903 319 T HA 0.012 4.362 4.350 -0.000 0.000 0.314 319 T C 1.183 175.803 174.700 -0.134 0.000 1.078 319 T CA 0.630 62.656 62.100 -0.124 0.000 1.114 319 T CB 0.621 69.349 68.868 -0.234 0.000 0.987 319 T HN 0.761 nan 8.240 nan 0.000 0.548 320 E N 1.271 121.306 120.200 -0.275 0.000 2.358 320 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 320 E C 0.464 176.474 176.600 -0.983 0.000 1.010 320 E CA 0.354 56.413 56.400 -0.568 0.000 0.856 320 E CB -0.056 29.442 29.700 -0.337 0.000 0.795 320 E HN 0.460 nan 8.360 nan 0.000 0.504 321 T N 2.452 116.643 114.554 -0.606 0.000 3.688 321 T HA 0.098 4.448 4.350 -0.000 0.000 0.307 321 T C -0.974 173.440 174.700 -0.477 0.000 1.382 321 T CA -0.428 61.334 62.100 -0.563 0.000 1.136 321 T CB -0.660 67.918 68.868 -0.484 0.000 1.207 321 T HN 0.085 nan 8.240 nan 0.000 0.854 322 Y N 1.427 121.594 120.300 -0.223 0.000 2.620 322 Y HA 0.130 4.680 4.550 0.000 0.000 0.330 322 Y C 1.221 176.993 175.900 -0.213 0.000 1.186 322 Y CA -1.181 56.805 58.100 -0.190 0.000 1.467 322 Y CB 0.142 38.525 38.460 -0.128 0.000 1.262 322 Y HN 0.438 nan 8.280 nan 0.000 0.550 323 L N 1.058 122.263 121.223 -0.032 0.000 2.590 323 L HA 0.134 4.474 4.340 -0.000 0.000 0.227 323 L C 0.578 177.434 176.870 -0.023 0.000 1.099 323 L CA 0.098 54.884 54.840 -0.090 0.000 0.872 323 L CB 0.096 42.088 42.059 -0.112 0.000 1.088 323 L HN 0.565 nan 8.230 nan 0.000 0.479 324 D N -0.032 120.365 120.400 -0.006 0.000 2.411 324 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 324 D C -0.404 175.888 176.300 -0.013 0.000 1.201 324 D CA 0.392 54.384 54.000 -0.012 0.000 0.996 324 D CB 1.286 42.068 40.800 -0.030 0.000 1.101 324 D HN -0.193 nan 8.370 nan 0.000 0.504 325 T N 1.967 116.507 114.554 -0.024 0.000 3.109 325 T HA 0.407 4.757 4.350 -0.000 0.000 0.311 325 T C -2.578 172.091 174.700 -0.052 0.000 1.011 325 T CA -1.013 61.066 62.100 -0.034 0.000 1.026 325 T CB 2.025 70.872 68.868 -0.036 0.000 1.047 325 T HN 0.160 nan 8.240 nan 0.000 0.448 326 P HA 0.504 nan 4.420 nan 0.000 0.274 326 P C -0.503 176.775 177.300 -0.037 0.000 1.256 326 P CA -0.669 62.404 63.100 -0.046 0.000 0.795 326 P CB 0.640 32.310 31.700 -0.050 0.000 1.038 327 R N -0.457 120.033 120.500 -0.017 0.000 2.764 327 R HA 0.685 5.025 4.340 -0.000 0.000 0.270 327 R C -3.000 173.315 176.300 0.024 0.000 1.014 327 R CA -2.010 54.091 56.100 0.003 0.000 0.904 327 R CB 0.572 30.907 30.300 0.059 0.000 1.236 327 R HN 0.160 nan 8.270 nan 0.000 0.466 328 P HA 0.194 nan 4.420 nan 0.000 0.312 328 P C -0.905 176.466 177.300 0.118 0.000 1.308 328 P CA -0.375 62.762 63.100 0.062 0.000 0.743 328 P CB 0.220 31.943 31.700 0.038 0.000 1.364 329 D N -0.187 120.267 120.400 0.090 0.000 2.382 329 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 329 D C -0.078 176.265 176.300 0.071 0.000 1.146 329 D CA 0.355 54.391 54.000 0.059 0.000 0.897 329 D CB -0.194 40.621 40.800 0.025 0.000 1.197 329 D HN 0.222 nan 8.370 nan 0.000 0.432 330 D N -0.129 120.214 120.400 -0.094 0.000 2.414 330 D HA 0.307 4.947 4.640 -0.000 0.000 0.242 330 D C 1.583 177.734 176.300 -0.249 0.000 1.129 330 D CA 0.527 54.302 54.000 -0.375 0.000 0.885 330 D CB 0.884 41.484 40.800 -0.333 0.000 1.198 330 D HN 0.589 nan 8.370 nan 0.000 0.437 331 G N 1.545 110.129 108.800 -0.360 0.000 2.189 331 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 331 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 331 G C 1.097 176.043 174.900 0.076 0.000 0.975 331 G CA 0.992 46.041 45.100 -0.086 0.000 0.644 331 G HN 0.601 nan 8.290 nan 0.000 0.537 332 S N -0.655 115.140 115.700 0.158 0.000 2.527 332 S HA 0.379 4.849 4.470 -0.000 0.000 0.222 332 S C 1.059 175.726 174.600 0.111 0.000 0.985 332 S CA 0.206 58.476 58.200 0.117 0.000 0.921 332 S CB 0.060 63.315 63.200 0.092 0.000 0.772 332 S HN 0.524 nan 8.310 nan 0.000 0.529 333 I N 4.252 124.927 120.570 0.175 0.000 2.347 333 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 333 I C 0.725 176.869 176.117 0.045 0.000 1.090 333 I CA -0.337 60.981 61.300 0.029 0.000 1.314 333 I CB 0.450 38.356 38.000 -0.157 0.000 1.423 333 I HN 0.263 nan 8.210 nan 0.000 0.503 334 T N 2.783 117.346 114.554 0.015 0.000 2.899 334 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 334 T C 0.464 175.162 174.700 -0.004 0.000 1.033 334 T CA 0.088 62.193 62.100 0.009 0.000 1.084 334 T CB 1.752 70.621 68.868 0.002 0.000 0.979 334 T HN 1.020 nan 8.240 nan 0.000 0.532 335 G N 2.312 111.111 108.800 -0.003 0.000 2.483 335 G HA2 0.187 4.147 3.960 -0.000 0.000 0.521 335 G HA3 0.187 4.147 3.960 -0.000 0.000 0.521 335 G C -2.772 172.124 174.900 -0.007 0.000 1.278 335 G CA -0.503 44.591 45.100 -0.010 0.000 0.965 335 G HN 0.890 nan 8.290 nan 0.000 0.504 336 P HA 0.415 nan 4.420 nan 0.000 0.297 336 P C 1.280 178.572 177.300 -0.013 0.000 1.303 336 P CA 0.125 63.218 63.100 -0.013 0.000 0.753 336 P CB 0.180 31.868 31.700 -0.019 0.000 1.281 337 c N -0.477 118.115 118.600 -0.012 0.000 2.419 337 c HA -0.062 4.508 4.570 -0.000 0.000 0.283 337 c C 2.130 176.200 174.090 -0.032 0.000 1.373 337 c CA 0.811 57.134 56.329 -0.010 0.000 1.781 337 c CB -1.436 41.072 42.510 -0.002 0.000 1.886 337 c HN 0.615 nan 8.230 nan 0.000 0.520 338 E N 0.603 120.775 120.200 -0.048 0.000 2.478 338 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 338 E C 0.495 177.055 176.600 -0.065 0.000 1.045 338 E CA 0.178 56.538 56.400 -0.066 0.000 0.868 338 E CB -0.309 29.343 29.700 -0.080 0.000 0.885 338 E HN 0.397 nan 8.360 nan 0.000 0.505 339 S N 2.636 118.302 115.700 -0.057 0.000 2.537 339 S HA 0.034 4.504 4.470 -0.000 0.000 0.286 339 S C 0.966 175.515 174.600 -0.085 0.000 1.299 339 S CA -0.430 57.732 58.200 -0.064 0.000 1.067 339 S CB 0.586 63.754 63.200 -0.053 0.000 0.864 339 S HN 0.189 nan 8.310 nan 0.000 0.494 340 N N 3.167 121.819 118.700 -0.081 0.000 1.997 340 N HA -0.097 4.643 4.740 -0.000 0.000 0.198 340 N C 1.763 177.190 175.510 -0.139 0.000 1.063 340 N CA 1.852 54.852 53.050 -0.083 0.000 0.860 340 N CB -0.622 37.841 38.487 -0.040 0.000 1.063 340 N HN 0.698 nan 8.380 nan 0.000 0.424 341 G N -0.762 107.957 108.800 -0.135 0.000 2.834 341 G HA2 0.079 4.039 3.960 -0.000 0.000 0.204 341 G HA3 0.079 4.039 3.960 -0.000 0.000 0.204 341 G C -0.137 174.721 174.900 -0.070 0.000 1.176 341 G CA -0.055 44.997 45.100 -0.080 0.000 0.818 341 G HN 0.139 nan 8.290 nan 0.000 0.638 342 D N 0.114 120.461 120.400 -0.089 0.000 2.217 342 D HA 0.438 5.078 4.640 -0.000 0.000 0.248 342 D C 0.045 176.296 176.300 -0.082 0.000 1.008 342 D CA -0.340 53.619 54.000 -0.069 0.000 0.914 342 D CB 1.636 42.407 40.800 -0.048 0.000 1.182 342 D HN 0.168 nan 8.370 nan 0.000 0.451 343 K N -0.016 120.347 120.400 -0.062 0.000 3.130 343 K HA -0.190 4.130 4.320 -0.000 0.000 0.282 343 K C 1.169 177.720 176.600 -0.081 0.000 1.145 343 K CA 0.614 56.863 56.287 -0.064 0.000 0.831 343 K CB -1.222 31.247 32.500 -0.053 0.000 1.226 343 K HN 0.609 nan 8.250 nan 0.000 0.478 344 G N 0.792 109.540 108.800 -0.086 0.000 2.448 344 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 344 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 344 G C 0.487 175.309 174.900 -0.131 0.000 1.135 344 G CA 0.552 45.592 45.100 -0.100 0.000 0.784 344 G HN 0.486 nan 8.290 nan 0.000 0.543 345 S N -0.156 115.466 115.700 -0.131 0.000 2.584 345 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 345 S C 0.709 175.234 174.600 -0.125 0.000 1.346 345 S CA 0.390 58.495 58.200 -0.159 0.000 1.018 345 S CB 0.937 64.055 63.200 -0.137 0.000 0.899 345 S HN 1.816 nan 8.310 nan 0.000 0.542 346 G N 0.557 109.282 108.800 -0.125 0.000 2.829 346 G HA2 0.430 4.390 3.960 -0.000 0.000 0.628 346 G HA3 0.430 4.390 3.960 -0.000 0.000 0.628 346 G C 0.012 174.858 174.900 -0.091 0.000 1.412 346 G CA -0.342 44.704 45.100 -0.091 0.000 0.864 346 G HN 2.323 nan 8.290 nan 0.000 0.544 347 G N -1.575 107.192 108.800 -0.056 0.000 2.321 347 G HA2 0.680 4.640 3.960 -0.000 0.000 0.296 347 G HA3 0.680 4.640 3.960 -0.000 0.000 0.296 347 G C -1.442 173.457 174.900 -0.001 0.000 1.287 347 G CA 0.170 45.245 45.100 -0.042 0.000 0.846 347 G HN 1.891 nan 8.290 nan 0.000 0.508 348 I N -0.338 120.231 120.570 -0.001 0.000 2.800 348 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 348 I C -0.651 175.394 176.117 -0.121 0.000 1.538 348 I CA -0.841 60.470 61.300 0.020 0.000 1.010 348 I CB 2.206 40.239 38.000 0.055 0.000 1.381 348 I HN 0.613 nan 8.210 nan 0.000 0.462 349 K N 3.676 123.805 120.400 -0.450 0.000 2.350 349 K HA 0.500 4.820 4.320 -0.000 0.000 0.279 349 K C -0.286 176.246 176.600 -0.113 0.000 1.027 349 K CA 0.040 56.060 56.287 -0.445 0.000 0.969 349 K CB 0.985 32.911 32.500 -0.956 0.000 0.954 349 K HN 0.749 nan 8.250 nan 0.000 0.474 350 G N 1.780 110.588 108.800 0.013 0.000 2.513 350 G HA2 0.488 4.448 3.960 -0.000 0.000 0.317 350 G HA3 0.488 4.448 3.960 -0.000 0.000 0.317 350 G C -0.389 174.633 174.900 0.203 0.000 1.277 350 G CA -0.856 44.315 45.100 0.118 0.000 0.955 350 G HN 0.740 nan 8.290 nan 0.000 0.484 351 G N -0.553 108.378 108.800 0.218 0.000 2.554 351 G HA2 0.502 4.462 3.960 -0.000 0.000 0.238 351 G HA3 0.502 4.462 3.960 -0.000 0.000 0.238 351 G C -1.016 174.087 174.900 0.339 0.000 1.259 351 G CA 0.025 45.266 45.100 0.235 0.000 0.843 351 G HN 1.104 nan 8.290 nan 0.000 0.582 352 F N 1.059 121.044 119.950 0.059 0.000 2.655 352 F HA 0.470 4.997 4.527 -0.000 0.000 0.324 352 F C -1.476 174.262 175.800 -0.104 0.000 1.081 352 F CA -1.066 56.885 58.000 -0.082 0.000 1.088 352 F CB 0.681 39.655 39.000 -0.042 0.000 1.327 352 F HN 0.702 nan 8.300 nan 0.000 0.522 353 V N 5.419 124.914 119.914 -0.699 0.000 3.147 353 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 353 V C -1.629 174.096 176.094 -0.615 0.000 1.302 353 V CA -0.559 61.368 62.300 -0.621 0.000 1.015 353 V CB 2.537 34.270 31.823 -0.149 0.000 1.086 353 V HN 0.878 nan 8.190 nan 0.000 0.437 354 H N 3.067 121.986 119.070 -0.251 0.000 2.458 354 H HA 0.541 5.097 4.556 -0.000 0.000 0.330 354 H C -0.336 175.046 175.328 0.090 0.000 1.111 354 H CA -0.180 55.828 56.048 -0.068 0.000 1.245 354 H CB 1.536 31.254 29.762 -0.073 0.000 1.456 354 H HN 0.629 nan 8.280 nan 0.000 0.488 355 Q N 3.457 123.448 119.800 0.318 0.000 2.431 355 Q HA 0.275 4.615 4.340 -0.000 0.000 0.249 355 Q C -0.782 175.362 176.000 0.241 0.000 1.025 355 Q CA -0.832 55.153 55.803 0.304 0.000 0.835 355 Q CB 0.430 29.462 28.738 0.491 0.000 1.207 355 Q HN 0.601 nan 8.270 nan 0.000 0.490 356 R N 3.825 124.429 120.500 0.174 0.000 2.196 356 R HA 0.370 4.710 4.340 -0.000 0.000 0.340 356 R C -0.473 175.897 176.300 0.116 0.000 1.043 356 R CA 0.117 56.293 56.100 0.127 0.000 0.883 356 R CB 0.858 31.206 30.300 0.080 0.000 1.078 356 R HN 0.526 nan 8.270 nan 0.000 0.462 357 M N 1.002 120.675 119.600 0.123 0.000 2.644 357 M HA 0.337 4.817 4.480 -0.000 0.000 0.316 357 M C 1.269 177.609 176.300 0.066 0.000 1.200 357 M CA -0.389 54.970 55.300 0.099 0.000 0.944 357 M CB 1.800 34.472 32.600 0.121 0.000 1.691 357 M HN 0.697 nan 8.290 nan 0.000 0.471 358 A N 0.405 123.253 122.820 0.047 0.000 1.882 358 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 358 A C 1.548 179.149 177.584 0.029 0.000 1.253 358 A CA 2.485 54.540 52.037 0.030 0.000 0.664 358 A CB -0.725 18.287 19.000 0.021 0.000 0.838 358 A HN 0.733 nan 8.150 nan 0.000 0.460 359 S N -1.054 114.666 115.700 0.033 0.000 2.661 359 S HA 0.388 4.858 4.470 -0.000 0.000 0.245 359 S C -0.191 174.436 174.600 0.045 0.000 1.117 359 S CA -0.332 57.886 58.200 0.031 0.000 1.091 359 S CB 0.036 63.248 63.200 0.019 0.000 0.887 359 S HN 0.561 nan 8.310 nan 0.000 0.491 360 K N 1.317 121.758 120.400 0.070 0.000 2.569 360 K HA 0.468 4.788 4.320 -0.000 0.000 0.259 360 K C -2.126 174.565 176.600 0.151 0.000 0.932 360 K CA -0.532 55.819 56.287 0.106 0.000 0.833 360 K CB 1.747 34.310 32.500 0.106 0.000 1.340 360 K HN 0.237 nan 8.250 nan 0.000 0.429 361 I N 2.506 123.175 120.570 0.165 0.000 2.418 361 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 361 I C -0.269 175.937 176.117 0.148 0.000 1.008 361 I CA -0.327 61.073 61.300 0.167 0.000 1.104 361 I CB 1.584 39.659 38.000 0.125 0.000 1.264 361 I HN 0.703 nan 8.210 nan 0.000 0.438 362 G N 6.611 115.470 108.800 0.097 0.000 2.356 362 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 362 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 362 G C -0.727 174.025 174.900 -0.246 0.000 1.145 362 G CA -0.636 44.229 45.100 -0.391 0.000 0.850 362 G HN 0.625 nan 8.290 nan 0.000 0.487 363 R N 1.310 121.558 120.500 -0.421 0.000 2.337 363 R HA 0.250 4.590 4.340 -0.000 0.000 0.319 363 R C -1.255 174.726 176.300 -0.532 0.000 0.954 363 R CA -0.522 55.422 56.100 -0.260 0.000 0.840 363 R CB 1.525 31.831 30.300 0.010 0.000 1.164 363 R HN 0.564 nan 8.270 nan 0.000 0.472 364 W N 3.109 124.148 121.300 -0.435 0.000 2.417 364 W HA 0.396 5.056 4.660 -0.000 0.000 0.317 364 W C -0.270 176.025 176.519 -0.373 0.000 1.121 364 W CA -0.074 57.044 57.345 -0.379 0.000 1.208 364 W CB 0.755 29.921 29.460 -0.490 0.000 1.253 364 W HN 0.431 nan 8.180 nan 0.000 0.533 365 Y N 0.719 121.158 120.300 0.232 0.000 2.615 365 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 365 Y C 0.162 176.191 175.900 0.215 0.000 1.089 365 Y CA -1.327 56.911 58.100 0.229 0.000 1.049 365 Y CB 2.133 40.670 38.460 0.128 0.000 1.296 365 Y HN 0.317 nan 8.280 nan 0.000 0.470 366 S N 1.346 117.262 115.700 0.360 0.000 2.599 366 S HA 0.953 5.423 4.470 -0.000 0.000 0.287 366 S C -1.184 173.555 174.600 0.232 0.000 1.105 366 S CA -1.016 57.357 58.200 0.289 0.000 0.899 366 S CB 2.837 66.140 63.200 0.172 0.000 1.100 366 S HN 0.884 nan 8.310 nan 0.000 0.482 367 R N -0.453 120.186 120.500 0.231 0.000 2.629 367 R HA 0.536 4.876 4.340 -0.000 0.000 0.266 367 R C -0.868 175.519 176.300 0.144 0.000 1.051 367 R CA -0.670 55.510 56.100 0.134 0.000 0.895 367 R CB 0.518 30.823 30.300 0.009 0.000 1.246 367 R HN 0.786 nan 8.270 nan 0.000 0.459 368 T N 0.643 115.253 114.554 0.092 0.000 2.946 368 T HA -0.002 4.348 4.350 -0.000 0.000 0.312 368 T C 1.166 175.916 174.700 0.083 0.000 1.066 368 T CA -0.353 61.793 62.100 0.078 0.000 1.138 368 T CB 0.397 69.288 68.868 0.037 0.000 1.014 368 T HN 0.601 nan 8.240 nan 0.000 0.544 369 M N 1.853 121.499 119.600 0.076 0.000 2.175 369 M HA 0.082 4.562 4.480 -0.000 0.000 0.264 369 M C 1.470 177.800 176.300 0.050 0.000 1.063 369 M CA 0.976 56.318 55.300 0.070 0.000 1.119 369 M CB -0.768 31.864 32.600 0.053 0.000 1.377 369 M HN 0.833 nan 8.290 nan 0.000 0.415 370 S N -0.403 115.317 115.700 0.034 0.000 2.586 370 S HA 0.175 4.645 4.470 -0.000 0.000 0.274 370 S C 1.042 175.648 174.600 0.009 0.000 1.281 370 S CA -0.464 57.746 58.200 0.017 0.000 1.035 370 S CB 0.869 64.073 63.200 0.007 0.000 0.962 370 S HN 0.310 nan 8.310 nan 0.000 0.512 371 K N 1.851 122.253 120.400 0.005 0.000 2.296 371 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 371 K C 0.902 177.494 176.600 -0.013 0.000 1.048 371 K CA 1.111 57.399 56.287 0.001 0.000 0.966 371 K CB 0.075 32.579 32.500 0.006 0.000 0.754 371 K HN 0.620 nan 8.250 nan 0.000 0.466 372 T N -0.348 114.192 114.554 -0.022 0.000 2.958 372 T HA 0.156 4.506 4.350 -0.000 0.000 0.256 372 T C 0.092 174.755 174.700 -0.061 0.000 0.983 372 T CA -0.020 62.057 62.100 -0.038 0.000 0.924 372 T CB 0.777 69.626 68.868 -0.031 0.000 1.136 372 T HN -0.048 nan 8.240 nan 0.000 0.506 373 K N 1.278 121.643 120.400 -0.059 0.000 2.340 373 K HA 0.504 4.824 4.320 -0.000 0.000 0.244 373 K C -0.396 176.133 176.600 -0.117 0.000 0.973 373 K CA -0.886 55.347 56.287 -0.090 0.000 0.828 373 K CB 1.965 34.436 32.500 -0.049 0.000 1.226 373 K HN -0.113 nan 8.250 nan 0.000 0.437 374 R N 1.669 122.034 120.500 -0.225 0.000 4.792 374 R HA 0.195 4.535 4.340 -0.000 0.000 0.205 374 R C -0.353 175.919 176.300 -0.047 0.000 1.875 374 R CA 0.048 55.972 56.100 -0.293 0.000 1.588 374 R CB -0.123 29.598 30.300 -0.965 0.000 1.401 374 R HN 0.206 nan 8.270 nan 0.000 0.834 375 M N 0.564 120.171 119.600 0.011 0.000 2.311 375 M HA 0.380 4.860 4.480 -0.000 0.000 0.325 375 M C 0.596 176.936 176.300 0.067 0.000 1.061 375 M CA -0.408 54.932 55.300 0.067 0.000 0.957 375 M CB 1.501 34.130 32.600 0.049 0.000 1.646 375 M HN 0.506 nan 8.290 nan 0.000 0.434 376 G N 2.829 111.679 108.800 0.083 0.000 2.829 376 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.628 376 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.628 376 G C -1.265 173.682 174.900 0.078 0.000 1.412 376 G CA -0.621 44.520 45.100 0.069 0.000 0.864 376 G HN 0.751 nan 8.290 nan 0.000 0.544 377 M N 0.299 119.933 119.600 0.057 0.000 2.322 377 M HA 0.666 5.146 4.480 -0.000 0.000 0.285 377 M C -0.004 176.305 176.300 0.015 0.000 1.119 377 M CA 0.545 55.881 55.300 0.061 0.000 0.953 377 M CB 1.853 34.490 32.600 0.061 0.000 1.701 377 M HN 1.876 nan 8.290 nan 0.000 0.479 378 G N 2.863 111.701 108.800 0.064 0.000 2.453 378 G HA2 0.696 4.656 3.960 -0.000 0.000 0.323 378 G HA3 0.696 4.656 3.960 -0.000 0.000 0.323 378 G C -2.237 172.631 174.900 -0.052 0.000 1.198 378 G CA -0.664 44.408 45.100 -0.046 0.000 0.959 378 G HN 0.762 nan 8.290 nan 0.000 0.482 379 L N 0.886 121.959 121.223 -0.250 0.000 2.296 379 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 379 L C -1.308 175.387 176.870 -0.292 0.000 1.023 379 L CA -0.986 53.780 54.840 -0.123 0.000 0.812 379 L CB 0.770 42.757 42.059 -0.121 0.000 1.223 379 L HN 0.525 nan 8.230 nan 0.000 0.421 380 Y N 3.467 123.803 120.300 0.060 0.000 2.598 380 Y HA 0.811 5.361 4.550 -0.000 0.000 0.340 380 Y C -0.432 175.412 175.900 -0.093 0.000 1.038 380 Y CA -0.788 57.313 58.100 0.001 0.000 1.100 380 Y CB 2.226 40.684 38.460 -0.002 0.000 1.281 380 Y HN 0.420 nan 8.280 nan 0.000 0.488 381 V N 1.515 121.359 119.914 -0.117 0.000 3.077 381 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 381 V C -1.895 173.981 176.094 -0.363 0.000 1.276 381 V CA -0.746 61.215 62.300 -0.565 0.000 0.993 381 V CB 2.273 33.225 31.823 -1.451 0.000 1.076 381 V HN 0.790 nan 8.190 nan 0.000 0.434 382 K N 3.901 124.052 120.400 -0.416 0.000 2.501 382 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 382 K C -2.223 174.153 176.600 -0.372 0.000 0.934 382 K CA -0.494 55.642 56.287 -0.252 0.000 0.797 382 K CB 1.898 34.344 32.500 -0.090 0.000 1.270 382 K HN 0.648 nan 8.250 nan 0.000 0.431 383 Y N 3.429 123.668 120.300 -0.101 0.000 2.328 383 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 383 Y C 0.147 176.030 175.900 -0.028 0.000 1.008 383 Y CA 0.138 58.203 58.100 -0.059 0.000 1.129 383 Y CB 1.016 39.445 38.460 -0.052 0.000 1.185 383 Y HN 0.782 nan 8.280 nan 0.000 0.476 384 D N 0.865 121.328 120.400 0.105 0.000 4.488 384 D HA -0.113 4.527 4.640 -0.000 0.000 0.303 384 D C 0.449 176.758 176.300 0.015 0.000 2.374 384 D CA 1.653 55.690 54.000 0.061 0.000 1.117 384 D CB -0.634 40.206 40.800 0.067 0.000 1.102 384 D HN 1.088 nan 8.370 nan 0.000 1.284 385 G N -0.160 108.641 108.800 0.001 0.000 2.757 385 G HA2 0.136 4.096 3.960 -0.000 0.000 0.638 385 G HA3 0.136 4.096 3.960 -0.000 0.000 0.638 385 G C -1.213 173.653 174.900 -0.057 0.000 1.344 385 G CA 0.377 45.463 45.100 -0.024 0.000 0.855 385 G HN 0.860 nan 8.290 nan 0.000 0.537 386 D N 0.285 120.643 120.400 -0.071 0.000 2.414 386 D HA 0.623 5.263 4.640 -0.000 0.000 0.232 386 D C -1.050 175.150 176.300 -0.166 0.000 1.070 386 D CA -2.274 51.654 54.000 -0.120 0.000 0.839 386 D CB 1.717 42.493 40.800 -0.040 0.000 1.079 386 D HN 0.018 nan 8.370 nan 0.000 0.521 387 P HA -0.041 nan 4.420 nan 0.000 0.225 387 P C 0.937 178.125 177.300 -0.186 0.000 1.148 387 P CA 0.534 63.372 63.100 -0.437 0.000 0.779 387 P CB 0.115 31.180 31.700 -1.060 0.000 0.780 388 W N 0.163 121.330 121.300 -0.223 0.000 2.699 388 W HA 0.045 4.705 4.660 -0.000 0.000 0.249 388 W C 1.744 178.217 176.519 -0.076 0.000 1.280 388 W CA 1.748 59.029 57.345 -0.106 0.000 1.345 388 W CB -1.381 28.062 29.460 -0.027 0.000 1.128 388 W HN 0.172 nan 8.180 nan 0.000 0.642 389 T N -5.320 109.311 114.554 0.128 0.000 3.010 389 T HA 0.084 4.434 4.350 -0.000 0.000 0.253 389 T C 0.009 174.718 174.700 0.014 0.000 0.939 389 T CA -0.175 61.966 62.100 0.068 0.000 0.910 389 T CB 0.042 68.953 68.868 0.071 0.000 1.226 389 T HN -0.365 nan 8.240 nan 0.000 0.508 390 D N 3.124 123.514 120.400 -0.017 0.000 2.358 390 D HA 0.335 4.975 4.640 -0.000 0.000 0.258 390 D C 1.161 177.430 176.300 -0.052 0.000 1.223 390 D CA 0.255 54.230 54.000 -0.041 0.000 0.886 390 D CB 1.489 42.249 40.800 -0.066 0.000 1.120 390 D HN 0.462 nan 8.370 nan 0.000 0.482 391 S N 0.917 116.592 115.700 -0.042 0.000 2.548 391 S HA 0.003 4.473 4.470 -0.000 0.000 0.215 391 S C 0.504 175.058 174.600 -0.076 0.000 0.976 391 S CA -0.517 57.655 58.200 -0.048 0.000 0.908 391 S CB 0.196 63.380 63.200 -0.026 0.000 0.781 391 S HN 0.298 nan 8.310 nan 0.000 0.519 392 D N 3.289 123.647 120.400 -0.070 0.000 2.525 392 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 392 D C 0.490 176.727 176.300 -0.105 0.000 1.137 392 D CA 0.550 54.507 54.000 -0.073 0.000 0.868 392 D CB 0.666 41.432 40.800 -0.056 0.000 1.180 392 D HN 0.481 nan 8.370 nan 0.000 0.465 393 A N 2.678 125.435 122.820 -0.105 0.000 2.531 393 A HA 0.097 4.417 4.320 -0.000 0.000 0.236 393 A C 0.064 177.586 177.584 -0.103 0.000 1.062 393 A CA -0.297 51.663 52.037 -0.128 0.000 0.760 393 A CB 0.165 19.105 19.000 -0.100 0.000 0.995 393 A HN 0.432 nan 8.150 nan 0.000 0.501 394 L N 1.506 122.652 121.223 -0.129 0.000 2.426 394 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 394 L C 1.009 177.915 176.870 0.060 0.000 1.169 394 L CA 0.512 55.311 54.840 -0.068 0.000 0.836 394 L CB 0.705 42.678 42.059 -0.144 0.000 1.112 394 L HN 0.776 nan 8.230 nan 0.000 0.465 395 A N 4.108 126.953 122.820 0.042 0.000 2.396 395 A HA 0.362 4.682 4.320 -0.000 0.000 0.279 395 A C -0.321 177.288 177.584 0.042 0.000 1.165 395 A CA -0.461 51.596 52.037 0.033 0.000 0.824 395 A CB -0.256 18.734 19.000 -0.017 0.000 1.100 395 A HN 0.614 nan 8.150 nan 0.000 0.516 396 L N 3.852 125.080 121.223 0.008 0.000 2.433 396 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 396 L C 1.178 177.910 176.870 -0.230 0.000 1.128 396 L CA 1.093 55.760 54.840 -0.289 0.000 0.875 396 L CB 0.724 42.660 42.059 -0.206 0.000 1.171 396 L HN 0.649 nan 8.230 nan 0.000 0.463 397 S N 3.113 118.647 115.700 -0.277 0.000 2.483 397 S HA 0.541 5.011 4.470 -0.000 0.000 0.221 397 S C 0.543 175.113 174.600 -0.050 0.000 1.030 397 S CA 0.373 58.532 58.200 -0.069 0.000 0.925 397 S CB -0.095 63.159 63.200 0.089 0.000 0.795 397 S HN 1.107 nan 8.310 nan 0.000 0.511 398 G N -0.158 108.554 108.800 -0.148 0.000 2.355 398 G HA2 0.388 4.348 3.960 -0.000 0.000 0.296 398 G HA3 0.388 4.348 3.960 -0.000 0.000 0.296 398 G C -1.866 172.946 174.900 -0.146 0.000 1.507 398 G CA -0.559 44.483 45.100 -0.095 0.000 0.823 398 G HN 0.187 nan 8.290 nan 0.000 0.569 399 V N 2.374 122.237 119.914 -0.084 0.000 2.348 399 V HA 0.266 4.386 4.120 -0.000 0.000 0.270 399 V C 1.297 177.333 176.094 -0.097 0.000 1.037 399 V CA -0.141 62.112 62.300 -0.079 0.000 0.872 399 V CB 0.951 32.760 31.823 -0.023 0.000 1.002 399 V HN 0.798 nan 8.190 nan 0.000 0.464 400 M N 3.880 123.358 119.600 -0.202 0.000 2.248 400 M HA 0.109 4.589 4.480 -0.000 0.000 0.265 400 M C 0.083 176.346 176.300 -0.062 0.000 1.079 400 M CA 1.354 56.429 55.300 -0.375 0.000 1.150 400 M CB 0.346 32.555 32.600 -0.653 0.000 1.366 400 M HN 0.440 nan 8.290 nan 0.000 0.433 401 V N 0.806 120.708 119.914 -0.020 0.000 2.482 401 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 401 V C 0.020 176.129 176.094 0.024 0.000 1.026 401 V CA -1.111 61.210 62.300 0.035 0.000 0.856 401 V CB 1.526 33.388 31.823 0.065 0.000 1.001 401 V HN 0.388 nan 8.190 nan 0.000 0.424 402 S N 4.758 120.468 115.700 0.018 0.000 2.580 402 S HA 0.163 4.633 4.470 -0.000 0.000 0.266 402 S C 1.175 175.792 174.600 0.028 0.000 1.354 402 S CA 0.018 58.228 58.200 0.017 0.000 1.008 402 S CB 0.636 63.841 63.200 0.007 0.000 0.898 402 S HN 0.761 nan 8.310 nan 0.000 0.555 403 M N 0.876 120.492 119.600 0.028 0.000 2.435 403 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 403 M C 1.310 177.631 176.300 0.034 0.000 1.065 403 M CA 1.642 56.962 55.300 0.033 0.000 1.076 403 M CB -0.775 31.841 32.600 0.027 0.000 1.403 403 M HN 0.835 nan 8.290 nan 0.000 0.454 404 E N -0.002 120.215 120.200 0.028 0.000 2.442 404 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 404 E C 0.054 176.675 176.600 0.035 0.000 1.030 404 E CA 0.403 56.819 56.400 0.027 0.000 0.869 404 E CB 0.170 29.880 29.700 0.017 0.000 0.857 404 E HN 0.450 nan 8.360 nan 0.000 0.505 405 E N 0.740 120.964 120.200 0.042 0.000 2.212 405 E HA 0.261 4.611 4.350 -0.000 0.000 0.270 405 E C -2.414 174.238 176.600 0.086 0.000 0.956 405 E CA -2.490 53.941 56.400 0.052 0.000 0.825 405 E CB 1.074 30.798 29.700 0.040 0.000 1.167 405 E HN -0.060 nan 8.360 nan 0.000 0.400 406 P HA 0.149 nan 4.420 nan 0.000 0.271 406 P C -0.406 177.034 177.300 0.232 0.000 1.216 406 P CA -0.270 62.952 63.100 0.205 0.000 0.776 406 P CB 0.650 32.433 31.700 0.139 0.000 0.881 407 G N 2.328 111.326 108.800 0.330 0.000 2.954 407 G HA2 0.385 4.345 3.960 -0.000 0.000 0.290 407 G HA3 0.385 4.345 3.960 -0.000 0.000 0.290 407 G C -0.827 174.306 174.900 0.389 0.000 1.574 407 G CA -0.431 44.849 45.100 0.299 0.000 1.088 407 G HN 0.322 nan 8.290 nan 0.000 0.557 408 W N 0.922 122.290 121.300 0.113 0.000 1.763 408 W HA 0.496 5.156 4.660 -0.000 0.000 0.645 408 W C 0.503 177.217 176.519 0.325 0.000 1.367 408 W CA -0.780 56.672 57.345 0.179 0.000 1.064 408 W CB -0.635 28.878 29.460 0.088 0.000 3.517 408 W HN 0.330 nan 8.180 nan 0.000 0.762 409 Y N 1.574 122.134 120.300 0.434 0.000 2.788 409 Y HA 0.184 4.734 4.550 0.000 0.000 0.341 409 Y C 0.847 176.948 175.900 0.336 0.000 1.258 409 Y CA -0.357 57.952 58.100 0.348 0.000 1.503 409 Y CB -0.442 38.245 38.460 0.379 0.000 1.325 409 Y HN 0.053 nan 8.280 nan 0.000 0.614 410 S N 3.196 119.132 115.700 0.393 0.000 2.595 410 S HA 0.917 5.387 4.470 -0.000 0.000 0.281 410 S C -1.192 173.600 174.600 0.321 0.000 1.117 410 S CA -0.882 57.480 58.200 0.269 0.000 0.873 410 S CB 2.269 65.555 63.200 0.143 0.000 1.108 410 S HN 0.519 nan 8.310 nan 0.000 0.477 411 F N -1.616 118.506 119.950 0.285 0.000 2.668 411 F HA 0.927 5.454 4.527 0.000 0.000 0.309 411 F C -0.184 175.813 175.800 0.328 0.000 1.117 411 F CA -0.895 57.273 58.000 0.279 0.000 0.951 411 F CB 0.949 40.130 39.000 0.302 0.000 1.323 411 F HN 0.903 nan 8.300 nan 0.000 0.451 412 G N 0.511 109.602 108.800 0.484 0.000 2.454 412 G HA2 0.777 4.737 3.960 -0.000 0.000 0.329 412 G HA3 0.777 4.737 3.960 -0.000 0.000 0.329 412 G C -1.811 173.442 174.900 0.588 0.000 1.177 412 G CA -0.939 44.369 45.100 0.346 0.000 0.951 412 G HN 1.183 nan 8.290 nan 0.000 0.485 413 F N -1.857 118.233 119.950 0.233 0.000 2.817 413 F HA 0.753 5.280 4.527 0.000 0.000 0.317 413 F C -1.172 174.713 175.800 0.143 0.000 1.168 413 F CA -1.330 56.808 58.000 0.230 0.000 0.911 413 F CB 1.486 40.688 39.000 0.336 0.000 1.337 413 F HN 0.426 nan 8.300 nan 0.000 0.464 414 E N 2.130 122.483 120.200 0.255 0.000 2.260 414 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 414 E C -1.235 175.479 176.600 0.191 0.000 0.887 414 E CA -0.685 55.769 56.400 0.088 0.000 0.777 414 E CB 2.946 32.711 29.700 0.107 0.000 1.205 414 E HN 0.524 nan 8.360 nan 0.000 0.414 415 I N 2.880 123.514 120.570 0.107 0.000 2.472 415 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 415 I C 0.264 176.418 176.117 0.062 0.000 1.016 415 I CA -0.695 60.682 61.300 0.129 0.000 1.348 415 I CB 0.633 38.693 38.000 0.101 0.000 1.417 415 I HN 0.191 nan 8.210 nan 0.000 0.521 416 K N 4.629 125.066 120.400 0.061 0.000 2.268 416 K HA 0.308 4.628 4.320 -0.000 0.000 0.276 416 K C -0.661 175.951 176.600 0.020 0.000 1.080 416 K CA -0.696 55.612 56.287 0.034 0.000 0.910 416 K CB 1.272 33.789 32.500 0.028 0.000 1.163 416 K HN 0.445 nan 8.250 nan 0.000 0.465 417 D N 2.154 122.560 120.400 0.010 0.000 2.414 417 D HA 0.063 4.703 4.640 -0.000 0.000 0.259 417 D C 1.077 177.380 176.300 0.005 0.000 1.269 417 D CA -0.243 53.759 54.000 0.004 0.000 1.028 417 D CB 0.930 41.727 40.800 -0.004 0.000 1.093 417 D HN 0.258 nan 8.370 nan 0.000 0.545 418 K N -0.333 120.068 120.400 0.002 0.000 2.026 418 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 418 K C 1.104 177.707 176.600 0.004 0.000 1.048 418 K CA 1.263 57.552 56.287 0.003 0.000 0.929 418 K CB 0.106 32.607 32.500 0.000 0.000 0.713 418 K HN 0.244 nan 8.250 nan 0.000 0.439 419 K N -0.700 119.702 120.400 0.004 0.000 2.483 419 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 419 K C -0.455 176.149 176.600 0.007 0.000 1.086 419 K CA -0.211 56.079 56.287 0.005 0.000 1.052 419 K CB 0.987 33.488 32.500 0.002 0.000 0.904 419 K HN 0.252 nan 8.250 nan 0.000 0.557 420 c N -1.422 117.183 118.600 0.008 0.000 3.288 420 c HA 0.533 5.103 4.570 -0.000 0.000 0.318 420 c C -1.558 172.539 174.090 0.011 0.000 1.356 420 c CA -1.351 54.985 56.329 0.011 0.000 1.359 420 c CB 1.480 43.996 42.510 0.010 0.000 1.688 420 c HN 0.036 nan 8.230 nan 0.000 0.467 421 D N 1.265 121.675 120.400 0.017 0.000 2.232 421 D HA 0.495 5.135 4.640 -0.000 0.000 0.242 421 D C -0.487 175.809 176.300 -0.008 0.000 1.093 421 D CA -0.050 53.961 54.000 0.018 0.000 0.845 421 D CB 2.033 42.857 40.800 0.040 0.000 1.124 421 D HN 0.501 nan 8.370 nan 0.000 0.467 422 V N 5.219 125.110 119.914 -0.038 0.000 2.348 422 V HA 0.240 4.360 4.120 -0.000 0.000 0.270 422 V C -2.058 173.927 176.094 -0.182 0.000 1.037 422 V CA -1.532 60.702 62.300 -0.111 0.000 0.872 422 V CB 1.198 32.945 31.823 -0.127 0.000 1.002 422 V HN 0.368 nan 8.190 nan 0.000 0.464 423 P HA 0.302 nan 4.420 nan 0.000 0.276 423 P C -0.720 176.269 177.300 -0.518 0.000 1.235 423 P CA -0.115 62.840 63.100 -0.243 0.000 0.772 423 P CB 0.861 32.511 31.700 -0.084 0.000 0.871 424 c N 3.901 122.140 118.600 -0.602 0.000 2.889 424 c HA 0.614 5.184 4.570 -0.000 0.000 0.307 424 c C -0.140 173.676 174.090 -0.456 0.000 1.251 424 c CA -0.609 55.257 56.329 -0.772 0.000 1.593 424 c CB 1.762 43.490 42.510 -1.303 0.000 2.104 424 c HN 0.450 nan 8.230 nan 0.000 0.476 425 I N 2.083 122.585 120.570 -0.113 0.000 2.436 425 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 425 I C 0.498 176.610 176.117 -0.008 0.000 1.010 425 I CA 0.383 61.694 61.300 0.017 0.000 1.098 425 I CB 1.272 39.360 38.000 0.147 0.000 1.266 425 I HN 0.914 nan 8.210 nan 0.000 0.434 426 G N 6.698 115.290 108.800 -0.347 0.000 2.389 426 G HA2 0.743 4.703 3.960 -0.000 0.000 0.317 426 G HA3 0.743 4.703 3.960 -0.000 0.000 0.317 426 G C -0.720 173.774 174.900 -0.676 0.000 1.137 426 G CA -0.423 44.296 45.100 -0.635 0.000 0.870 426 G HN 0.500 nan 8.290 nan 0.000 0.496 427 I N 0.848 121.351 120.570 -0.112 0.000 2.410 427 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 427 I C 0.233 176.497 176.117 0.245 0.000 1.009 427 I CA -0.595 60.759 61.300 0.090 0.000 1.111 427 I CB 2.214 40.295 38.000 0.135 0.000 1.262 427 I HN 0.515 nan 8.210 nan 0.000 0.443 428 E N 7.691 128.114 120.200 0.372 0.000 2.292 428 E HA 0.150 4.500 4.350 -0.000 0.000 0.265 428 E C -0.819 175.895 176.600 0.190 0.000 1.093 428 E CA -0.065 56.531 56.400 0.326 0.000 0.922 428 E CB 0.553 30.495 29.700 0.403 0.000 1.001 428 E HN 0.528 nan 8.360 nan 0.000 0.444 429 M N 5.341 124.971 119.600 0.051 0.000 2.208 429 M HA 0.209 4.689 4.480 -0.000 0.000 0.352 429 M C -0.804 175.250 176.300 -0.410 0.000 1.137 429 M CA -0.705 54.552 55.300 -0.072 0.000 1.091 429 M CB 1.339 33.919 32.600 -0.032 0.000 1.309 429 M HN 0.195 nan 8.290 nan 0.000 0.408 430 V N 2.834 122.373 119.914 -0.626 0.000 2.686 430 V HA 0.056 4.176 4.120 -0.000 0.000 0.295 430 V C 0.478 176.017 176.094 -0.925 0.000 1.055 430 V CA -0.286 61.402 62.300 -1.020 0.000 1.050 430 V CB 0.485 31.202 31.823 -1.844 0.000 0.984 430 V HN 0.586 nan 8.190 nan 0.000 0.482 431 H N 2.865 121.606 119.070 -0.547 0.000 2.787 431 H HA 0.314 4.870 4.556 -0.000 0.000 0.275 431 H C -0.699 174.241 175.328 -0.647 0.000 1.183 431 H CA -0.592 55.165 56.048 -0.485 0.000 1.290 431 H CB 0.732 30.240 29.762 -0.423 0.000 1.438 431 H HN 0.585 nan 8.280 nan 0.000 0.487 432 D N 1.931 122.112 120.400 -0.366 0.000 2.303 432 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 432 D C 0.808 177.029 176.300 -0.130 0.000 1.068 432 D CA -0.576 53.317 54.000 -0.179 0.000 0.830 432 D CB 1.162 42.008 40.800 0.076 0.000 1.109 432 D HN 0.715 nan 8.370 nan 0.000 0.496 433 G N 2.052 110.754 108.800 -0.163 0.000 4.110 433 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 433 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 433 G C 0.599 175.440 174.900 -0.098 0.000 1.020 433 G CA 0.092 45.091 45.100 -0.168 0.000 0.808 433 G HN 0.878 nan 8.290 nan 0.000 0.474 434 G N 1.079 109.858 108.800 -0.035 0.000 2.795 434 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.664 434 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.664 434 G C 0.717 175.579 174.900 -0.062 0.000 1.381 434 G CA 0.004 45.084 45.100 -0.033 0.000 0.853 434 G HN 0.875 nan 8.290 nan 0.000 0.545 435 K N -0.496 119.869 120.400 -0.059 0.000 2.555 435 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 435 K C 1.046 177.634 176.600 -0.021 0.000 1.032 435 K CA 1.610 57.861 56.287 -0.060 0.000 1.004 435 K CB 0.252 32.719 32.500 -0.055 0.000 0.804 435 K HN 0.387 nan 8.250 nan 0.000 0.496 436 E N 1.115 121.305 120.200 -0.017 0.000 2.445 436 E HA 0.048 4.398 4.350 -0.000 0.000 0.189 436 E C -0.010 176.609 176.600 0.032 0.000 1.069 436 E CA 0.234 56.641 56.400 0.012 0.000 0.871 436 E CB 0.641 30.345 29.700 0.006 0.000 0.991 436 E HN 0.323 nan 8.360 nan 0.000 0.481 437 T N -0.701 113.851 114.554 -0.004 0.000 2.645 437 T HA 0.308 4.658 4.350 -0.000 0.000 0.300 437 T C -1.242 173.397 174.700 -0.102 0.000 1.210 437 T CA -0.950 61.133 62.100 -0.029 0.000 1.034 437 T CB 0.493 69.247 68.868 -0.190 0.000 1.537 437 T HN 0.217 nan 8.240 nan 0.000 0.492 438 W N 1.673 122.719 121.300 -0.424 0.000 2.126 438 W HA 0.497 5.157 4.660 -0.000 0.000 0.346 438 W C -0.476 175.931 176.519 -0.187 0.000 1.279 438 W CA -0.369 56.692 57.345 -0.472 0.000 1.259 438 W CB -0.269 28.606 29.460 -0.975 0.000 1.133 438 W HN 0.650 nan 8.180 nan 0.000 0.592 439 H N 1.312 120.396 119.070 0.024 0.000 3.177 439 H HA 0.313 4.869 4.556 0.000 0.000 0.314 439 H C -1.320 174.052 175.328 0.073 0.000 1.059 439 H CA 0.064 56.062 56.048 -0.084 0.000 1.515 439 H CB 1.707 31.397 29.762 -0.121 0.000 1.672 439 H HN 0.508 nan 8.280 nan 0.000 0.514 440 S N 2.716 118.386 115.700 -0.051 0.000 2.840 440 S HA 0.906 5.376 4.470 -0.000 0.000 0.307 440 S C -1.509 173.069 174.600 -0.038 0.000 1.180 440 S CA 0.013 58.247 58.200 0.056 0.000 0.846 440 S CB 1.822 65.154 63.200 0.220 0.000 1.233 440 S HN 0.770 nan 8.310 nan 0.000 0.548 441 A N 0.250 123.139 122.820 0.116 0.000 2.515 441 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 441 A C -0.369 177.302 177.584 0.144 0.000 1.059 441 A CA -0.142 51.835 52.037 -0.099 0.000 0.698 441 A CB 1.093 20.022 19.000 -0.119 0.000 1.289 441 A HN 1.284 nan 8.150 nan 0.000 0.404 442 A N 0.316 123.150 122.820 0.024 0.000 2.240 442 A HA 0.852 5.172 4.320 -0.000 0.000 0.292 442 A C 0.138 177.816 177.584 0.158 0.000 1.121 442 A CA -0.282 51.861 52.037 0.176 0.000 0.851 442 A CB 0.512 19.613 19.000 0.167 0.000 1.167 442 A HN 0.959 nan 8.150 nan 0.000 0.503 443 T N 0.728 115.391 114.554 0.182 0.000 2.890 443 T HA 0.587 4.937 4.350 -0.000 0.000 0.295 443 T C -0.369 174.406 174.700 0.126 0.000 0.993 443 T CA 0.175 62.392 62.100 0.195 0.000 0.979 443 T CB 1.142 70.142 68.868 0.221 0.000 0.967 443 T HN 1.076 nan 8.240 nan 0.000 0.441 444 A N 3.790 126.697 122.820 0.145 0.000 2.309 444 A HA 0.822 5.142 4.320 -0.000 0.000 0.298 444 A C -0.477 177.199 177.584 0.153 0.000 1.165 444 A CA -0.502 51.617 52.037 0.136 0.000 0.821 444 A CB 0.073 19.195 19.000 0.204 0.000 1.102 444 A HN 0.786 nan 8.150 nan 0.000 0.500 445 I N 2.091 122.712 120.570 0.084 0.000 2.418 445 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 445 I C -1.110 174.982 176.117 -0.042 0.000 1.008 445 I CA 0.037 61.408 61.300 0.120 0.000 1.104 445 I CB 1.317 39.415 38.000 0.163 0.000 1.264 445 I HN 0.612 nan 8.210 nan 0.000 0.438 446 Y N 4.363 124.671 120.300 0.014 0.000 2.377 446 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 446 Y C -0.010 175.719 175.900 -0.285 0.000 1.011 446 Y CA -0.402 57.680 58.100 -0.031 0.000 1.093 446 Y CB 1.787 40.317 38.460 0.117 0.000 1.201 446 Y HN 0.482 nan 8.280 nan 0.000 0.455 447 c N 2.858 121.224 118.600 -0.390 0.000 2.898 447 c HA 0.393 4.963 4.570 -0.000 0.000 0.304 447 c C -0.520 172.906 174.090 -1.106 0.000 1.237 447 c CA -1.238 54.581 56.329 -0.851 0.000 1.529 447 c CB 1.705 43.919 42.510 -0.493 0.000 2.021 447 c HN 0.744 nan 8.230 nan 0.000 0.474 448 L N 4.105 124.464 121.223 -1.441 0.000 2.597 448 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 448 L C -0.015 176.624 176.870 -0.386 0.000 1.157 448 L CA 1.278 55.624 54.840 -0.824 0.000 0.928 448 L CB -0.226 41.509 42.059 -0.540 0.000 1.216 448 L HN 0.748 nan 8.230 nan 0.000 0.481 449 M N 4.578 124.044 119.600 -0.222 0.000 2.255 449 M HA 0.698 5.178 4.480 -0.000 0.000 0.275 449 M C 0.137 176.412 176.300 -0.042 0.000 1.050 449 M CA -0.155 55.075 55.300 -0.118 0.000 0.978 449 M CB 1.344 33.871 32.600 -0.120 0.000 1.761 449 M HN 0.709 nan 8.290 nan 0.000 0.479 450 G N 2.147 110.936 108.800 -0.017 0.000 2.645 450 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 450 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 450 G C -0.827 174.097 174.900 0.041 0.000 1.331 450 G CA -0.016 45.090 45.100 0.009 0.000 0.890 450 G HN 1.096 nan 8.290 nan 0.000 0.572 451 S N -0.943 114.783 115.700 0.043 0.000 2.747 451 S HA 0.905 5.375 4.470 -0.000 0.000 0.300 451 S C 0.882 175.522 174.600 0.065 0.000 1.121 451 S CA 1.334 59.571 58.200 0.061 0.000 0.995 451 S CB 1.052 64.278 63.200 0.044 0.000 1.113 451 S HN 2.836 nan 8.310 nan 0.000 0.547 452 G N -0.035 108.811 108.800 0.076 0.000 2.445 452 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 452 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 452 G C -0.473 174.482 174.900 0.091 0.000 1.217 452 G CA 0.166 45.307 45.100 0.068 0.000 1.002 452 G HN 1.339 nan 8.290 nan 0.000 0.574 453 Q N -1.044 118.804 119.800 0.080 0.000 2.312 453 Q HA 0.831 5.171 4.340 -0.000 0.000 0.263 453 Q C 0.342 176.406 176.000 0.107 0.000 0.995 453 Q CA -0.192 55.668 55.803 0.094 0.000 0.853 453 Q CB 1.657 30.437 28.738 0.070 0.000 1.300 453 Q HN 1.983 nan 8.270 nan 0.000 0.448 454 L N 2.262 123.565 121.223 0.134 0.000 2.678 454 L HA -0.082 4.258 4.340 -0.000 0.000 0.285 454 L C 0.172 177.134 176.870 0.154 0.000 1.233 454 L CA 0.128 55.064 54.840 0.160 0.000 0.920 454 L CB 0.472 42.622 42.059 0.153 0.000 1.176 454 L HN 0.845 nan 8.230 nan 0.000 0.495 455 L N 5.452 126.787 121.223 0.187 0.000 2.388 455 L HA 0.248 4.588 4.340 -0.000 0.000 0.209 455 L C -0.160 176.899 176.870 0.316 0.000 1.061 455 L CA 0.819 55.758 54.840 0.165 0.000 0.834 455 L CB -0.366 41.728 42.059 0.059 0.000 1.029 455 L HN 0.598 nan 8.230 nan 0.000 0.473 456 W N 1.006 122.389 121.300 0.139 0.000 3.032 456 W HA 0.327 4.987 4.660 0.000 0.000 0.335 456 W C -0.477 176.176 176.519 0.224 0.000 1.154 456 W CA -1.743 55.683 57.345 0.134 0.000 1.204 456 W CB 1.159 30.669 29.460 0.084 0.000 1.416 456 W HN 0.057 nan 8.180 nan 0.000 0.521 457 D N 0.950 121.445 120.400 0.159 0.000 2.387 457 D HA 0.448 5.088 4.640 -0.000 0.000 0.251 457 D C -0.670 175.625 176.300 -0.009 0.000 1.141 457 D CA -0.176 53.886 54.000 0.104 0.000 0.987 457 D CB 1.533 42.334 40.800 0.003 0.000 1.116 457 D HN 0.081 nan 8.370 nan 0.000 0.491 458 T N -0.186 114.423 114.554 0.092 0.000 2.829 458 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 458 T C -0.110 174.583 174.700 -0.011 0.000 0.999 458 T CA -0.736 61.384 62.100 0.032 0.000 0.983 458 T CB 1.399 70.361 68.868 0.157 0.000 0.968 458 T HN 0.474 nan 8.240 nan 0.000 0.446 459 V N 0.518 120.398 119.914 -0.057 0.000 2.864 459 V HA 0.704 4.824 4.120 -0.000 0.000 0.314 459 V C 1.099 177.192 176.094 -0.001 0.000 1.073 459 V CA -0.580 61.700 62.300 -0.033 0.000 0.956 459 V CB 1.419 33.199 31.823 -0.072 0.000 1.023 459 V HN 0.926 nan 8.190 nan 0.000 0.435 460 T N -1.199 113.379 114.554 0.039 0.000 3.067 460 T HA 0.225 4.575 4.350 -0.000 0.000 0.261 460 T C 1.724 176.453 174.700 0.049 0.000 1.110 460 T CA 1.360 63.514 62.100 0.091 0.000 1.113 460 T CB -0.313 68.698 68.868 0.239 0.000 0.917 460 T HN 2.519 nan 8.240 nan 0.000 0.499 461 G N 0.813 109.621 108.800 0.015 0.000 2.196 461 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 461 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 461 G C 0.165 175.059 174.900 -0.011 0.000 0.975 461 G CA 0.355 45.446 45.100 -0.014 0.000 0.648 461 G HN 0.760 nan 8.290 nan 0.000 0.538 462 V N 1.273 121.200 119.914 0.022 0.000 2.498 462 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 462 V C 0.122 176.222 176.094 0.011 0.000 1.048 462 V CA -0.366 61.928 62.300 -0.009 0.000 0.967 462 V CB 1.779 33.542 31.823 -0.100 0.000 0.988 462 V HN 0.360 nan 8.190 nan 0.000 0.473 463 D N 4.389 124.795 120.400 0.010 0.000 2.280 463 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 463 D C 0.673 177.000 176.300 0.045 0.000 1.082 463 D CA -0.409 53.601 54.000 0.016 0.000 0.834 463 D CB 1.621 42.430 40.800 0.016 0.000 1.100 463 D HN 0.460 nan 8.370 nan 0.000 0.486 464 M N 2.613 122.212 119.600 -0.001 0.000 2.562 464 M HA 0.041 4.521 4.480 -0.000 0.000 0.257 464 M C 1.595 177.923 176.300 0.047 0.000 1.099 464 M CA 0.285 55.572 55.300 -0.021 0.000 1.099 464 M CB 0.221 32.624 32.600 -0.329 0.000 1.427 464 M HN 0.485 nan 8.290 nan 0.000 0.489 465 A N 0.467 123.311 122.820 0.038 0.000 2.167 465 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 465 A C 1.157 178.797 177.584 0.093 0.000 1.151 465 A CA 0.278 52.348 52.037 0.056 0.000 0.735 465 A CB -0.182 18.834 19.000 0.027 0.000 0.802 465 A HN 0.338 nan 8.150 nan 0.000 0.467 466 L N 0.000 121.286 121.223 0.105 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.894 54.840 0.089 0.000 0.813 466 L CB 0.000 42.095 42.059 0.061 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502