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 1lwu_1_C DATA FIRST_RESID 83 DATA SEQUENCE KTVQKILEEV RILEQIGVSH DAQIQELSEM WRVNQQFVTR LQQQLVDIRQ DATA SEQUENCE TCSRPCQDTT ANKISPITGK DcQQVVDNGG KDSGLYYIKP LKAKQPFLVF DATA SEQUENCE cEIENGNGWT VIQHRHDGSV NFTRDWVSYR EGFGYLAPTL TTEFWLGNEK DATA SEQUENCE IHLLTGQQAY RLRIDLTDWE NTHRYADYGH FKLTPESDEY RLFYSMYLDG DATA SEQUENCE DAGNAFDGFD FGDDPQDKFY TTHLGMLFST PERDNDKYEG ScAEQDGSGW DATA SEQUENCE WMNRcHAGHL NGKYYFGGNY RKTDVEFPYD DGIIWATWHD RWYSLKMTTM DATA SEQUENCE KLLPMGRDLS GHGGQQQ 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 83 K HA 0.000 nan 4.320 nan 0.000 0.191 83 K C 0.000 176.599 176.600 -0.002 0.000 0.988 83 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 83 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 84 T N 1.715 116.269 114.554 -0.001 0.000 2.652 84 T HA -0.105 4.245 4.350 0.000 0.000 0.267 84 T C 1.865 176.564 174.700 -0.002 0.000 1.039 84 T CA 2.061 64.160 62.100 -0.002 0.000 1.153 84 T CB -0.212 68.655 68.868 -0.001 0.000 0.863 84 T HN 0.126 nan 8.240 nan 0.000 0.428 85 V N 1.842 121.755 119.914 -0.002 0.000 2.453 85 V HA -0.236 3.884 4.120 0.000 0.000 0.252 85 V C 2.515 178.607 176.094 -0.002 0.000 1.068 85 V CA 1.947 64.246 62.300 -0.002 0.000 1.070 85 V CB -0.747 31.075 31.823 -0.002 0.000 0.664 85 V HN 0.533 nan 8.190 nan 0.000 0.461 86 Q N -0.688 119.110 119.800 -0.002 0.000 2.331 86 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 86 Q C 2.127 178.125 176.000 -0.003 0.000 0.944 86 Q CA 0.717 56.519 55.803 -0.003 0.000 0.892 86 Q CB 0.171 28.908 28.738 -0.002 0.000 0.983 86 Q HN 0.473 nan 8.270 nan 0.000 0.482 87 K N 0.631 121.029 120.400 -0.003 0.000 2.128 87 K HA 0.069 4.389 4.320 0.000 0.000 0.202 87 K C 1.941 178.539 176.600 -0.004 0.000 1.050 87 K CA 0.471 56.756 56.287 -0.003 0.000 0.966 87 K CB -0.093 32.406 32.500 -0.003 0.000 0.759 87 K HN 0.282 nan 8.250 nan 0.000 0.454 88 I N 1.276 121.844 120.570 -0.003 0.000 2.953 88 I HA -0.260 3.910 4.170 0.000 0.000 0.271 88 I C 1.756 177.870 176.117 -0.005 0.000 1.286 88 I CA 0.517 61.815 61.300 -0.004 0.000 1.449 88 I CB -0.193 37.805 38.000 -0.003 0.000 1.086 88 I HN -0.011 nan 8.210 nan 0.000 0.483 89 L N 0.141 121.361 121.223 -0.005 0.000 2.194 89 L HA -0.000 4.340 4.340 0.000 0.000 0.197 89 L C 2.349 179.215 176.870 -0.007 0.000 1.106 89 L CA 1.411 56.248 54.840 -0.006 0.000 0.785 89 L CB -0.598 41.458 42.059 -0.005 0.000 0.960 89 L HN 0.031 nan 8.230 nan 0.000 0.465 90 E N -0.286 119.910 120.200 -0.007 0.000 2.136 90 E HA -0.283 4.067 4.350 0.000 0.000 0.202 90 E C 1.931 178.525 176.600 -0.010 0.000 1.019 90 E CA 1.515 57.911 56.400 -0.008 0.000 0.819 90 E CB -0.087 29.609 29.700 -0.007 0.000 0.739 90 E HN 0.400 nan 8.360 nan 0.000 0.458 91 E N 0.240 120.435 120.200 -0.009 0.000 2.070 91 E HA -0.178 4.172 4.350 0.000 0.000 0.197 91 E C 2.311 178.903 176.600 -0.013 0.000 1.004 91 E CA 1.047 57.441 56.400 -0.010 0.000 0.805 91 E CB -0.295 29.400 29.700 -0.008 0.000 0.744 91 E HN 0.183 nan 8.360 nan 0.000 0.451 92 V N 1.249 121.156 119.914 -0.012 0.000 2.515 92 V HA -0.186 3.934 4.120 0.000 0.000 0.250 92 V C 2.539 178.623 176.094 -0.017 0.000 1.058 92 V CA 1.634 63.926 62.300 -0.013 0.000 1.064 92 V CB -0.554 31.262 31.823 -0.010 0.000 0.675 92 V HN 0.186 nan 8.190 nan 0.000 0.461 93 R N 0.055 120.546 120.500 -0.015 0.000 2.120 93 R HA -0.125 4.215 4.340 0.000 0.000 0.234 93 R C 2.125 178.412 176.300 -0.022 0.000 1.123 93 R CA 1.480 57.570 56.100 -0.016 0.000 0.975 93 R CB -0.058 30.234 30.300 -0.013 0.000 0.866 93 R HN 0.351 nan 8.270 nan 0.000 0.446 94 I N 0.871 121.427 120.570 -0.024 0.000 2.277 94 I HA -0.194 3.976 4.170 0.000 0.000 0.243 94 I C 2.246 178.335 176.117 -0.046 0.000 1.094 94 I CA 0.994 62.275 61.300 -0.031 0.000 1.393 94 I CB -0.999 36.986 38.000 -0.026 0.000 1.078 94 I HN 0.270 nan 8.210 nan 0.000 0.417 95 L N 0.464 121.663 121.223 -0.041 0.000 2.261 95 L HA -0.208 4.132 4.340 0.000 0.000 0.216 95 L C 2.416 179.249 176.870 -0.061 0.000 1.114 95 L CA 1.263 56.072 54.840 -0.052 0.000 0.777 95 L CB -0.379 41.660 42.059 -0.032 0.000 0.910 95 L HN 0.358 nan 8.230 nan 0.000 0.440 96 E N -0.472 119.701 120.200 -0.046 0.000 2.051 96 E HA -0.190 4.160 4.350 0.000 0.000 0.189 96 E C 2.156 178.724 176.600 -0.054 0.000 0.979 96 E CA 0.679 57.055 56.400 -0.041 0.000 0.803 96 E CB -0.028 29.656 29.700 -0.026 0.000 0.761 96 E HN 0.546 nan 8.360 nan 0.000 0.451 97 Q N 0.449 120.218 119.800 -0.053 0.000 2.096 97 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 97 Q C 2.244 178.190 176.000 -0.090 0.000 0.982 97 Q CA 1.120 56.891 55.803 -0.054 0.000 0.850 97 Q CB -0.077 28.635 28.738 -0.043 0.000 0.901 97 Q HN 0.263 nan 8.270 nan 0.000 0.422 98 I N 0.477 120.965 120.570 -0.137 0.000 2.090 98 I HA -0.170 4.000 4.170 0.000 0.000 0.236 98 I C 2.471 178.372 176.117 -0.361 0.000 1.064 98 I CA 1.754 62.893 61.300 -0.268 0.000 1.324 98 I CB -1.941 35.868 38.000 -0.318 0.000 1.044 98 I HN 0.280 nan 8.210 nan 0.000 0.399 99 G N 1.125 109.764 108.800 -0.270 0.000 2.606 99 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 99 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 99 G C 1.868 176.744 174.900 -0.041 0.000 1.152 99 G CA 1.615 46.633 45.100 -0.136 0.000 0.765 99 G HN 0.286 nan 8.290 nan 0.000 0.595 100 V N 0.789 120.677 119.914 -0.044 0.000 2.287 100 V HA -0.215 3.905 4.120 0.000 0.000 0.248 100 V C 3.131 179.232 176.094 0.012 0.000 1.053 100 V CA 2.409 64.704 62.300 -0.008 0.000 1.027 100 V CB -0.665 31.149 31.823 -0.015 0.000 0.646 100 V HN 0.411 nan 8.190 nan 0.000 0.447 101 S N -1.614 114.079 115.700 -0.011 0.000 2.382 101 S HA -0.216 4.254 4.470 0.000 0.000 0.228 101 S C 1.767 176.445 174.600 0.130 0.000 1.027 101 S CA 1.423 59.643 58.200 0.034 0.000 0.991 101 S CB -0.485 62.721 63.200 0.010 0.000 0.823 101 S HN 0.728 nan 8.310 nan 0.000 0.469 102 H N 0.711 119.782 119.070 0.003 0.000 2.421 102 H HA -0.058 4.498 4.556 0.000 0.000 0.298 102 H C 1.454 176.783 175.328 0.002 0.000 1.087 102 H CA 0.994 57.043 56.048 0.002 0.000 1.330 102 H CB 0.052 29.813 29.762 -0.000 0.000 1.388 102 H HN 0.330 nan 8.280 nan 0.000 0.526 103 D N 0.222 120.700 120.400 0.130 0.000 2.269 103 D HA -0.053 4.587 4.640 0.000 0.000 0.208 103 D C 2.051 178.382 176.300 0.052 0.000 0.963 103 D CA 0.746 54.787 54.000 0.068 0.000 0.864 103 D CB 0.098 40.925 40.800 0.046 0.000 0.936 103 D HN 0.414 nan 8.370 nan 0.000 0.505 104 A N 0.655 123.510 122.820 0.058 0.000 1.887 104 A HA -0.093 4.227 4.320 0.000 0.000 0.212 104 A C 2.103 179.714 177.584 0.046 0.000 1.198 104 A CA 0.563 52.627 52.037 0.045 0.000 0.628 104 A CB -0.360 18.665 19.000 0.042 0.000 0.847 104 A HN 0.072 nan 8.150 nan 0.000 0.449 105 Q N -0.353 119.482 119.800 0.059 0.000 2.181 105 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 105 Q C 1.922 177.935 176.000 0.022 0.000 0.980 105 Q CA 1.372 57.201 55.803 0.043 0.000 0.862 105 Q CB -0.308 28.460 28.738 0.050 0.000 0.905 105 Q HN 0.707 nan 8.270 nan 0.000 0.429 106 I N 0.593 121.174 120.570 0.018 0.000 2.286 106 I HA -0.275 3.895 4.170 0.000 0.000 0.248 106 I C 2.142 178.268 176.117 0.014 0.000 1.115 106 I CA 0.859 62.160 61.300 0.002 0.000 1.392 106 I CB -0.066 37.933 38.000 -0.002 0.000 1.065 106 I HN 0.247 nan 8.210 nan 0.000 0.418 107 Q N 0.174 119.990 119.800 0.026 0.000 2.123 107 Q HA -0.196 4.144 4.340 0.000 0.000 0.199 107 Q C 1.917 177.943 176.000 0.044 0.000 0.966 107 Q CA 1.130 56.952 55.803 0.033 0.000 0.845 107 Q CB -0.464 28.293 28.738 0.032 0.000 0.907 107 Q HN 0.526 nan 8.270 nan 0.000 0.439 108 E N 0.418 120.643 120.200 0.041 0.000 2.204 108 E HA -0.132 4.218 4.350 0.000 0.000 0.195 108 E C 1.746 178.381 176.600 0.059 0.000 0.990 108 E CA 0.468 56.895 56.400 0.046 0.000 0.821 108 E CB 0.116 29.840 29.700 0.040 0.000 0.750 108 E HN 0.294 nan 8.360 nan 0.000 0.477 109 L N -0.194 121.062 121.223 0.055 0.000 2.162 109 L HA -0.048 4.292 4.340 0.000 0.000 0.205 109 L C 2.548 179.492 176.870 0.123 0.000 1.086 109 L CA 0.550 55.434 54.840 0.073 0.000 0.778 109 L CB -0.196 41.885 42.059 0.037 0.000 0.928 109 L HN 0.060 nan 8.230 nan 0.000 0.446 110 S N -0.259 115.500 115.700 0.099 0.000 2.383 110 S HA -0.176 4.294 4.470 0.000 0.000 0.227 110 S C 1.787 176.504 174.600 0.194 0.000 1.026 110 S CA 1.218 59.506 58.200 0.147 0.000 0.981 110 S CB -0.041 63.207 63.200 0.080 0.000 0.818 110 S HN 0.344 nan 8.310 nan 0.000 0.472 111 E N 1.908 122.183 120.200 0.126 0.000 2.031 111 E HA -0.089 4.261 4.350 0.000 0.000 0.193 111 E C 1.970 178.638 176.600 0.114 0.000 0.994 111 E CA 1.343 57.805 56.400 0.103 0.000 0.800 111 E CB -0.461 29.280 29.700 0.068 0.000 0.752 111 E HN 0.441 nan 8.360 nan 0.000 0.447 112 M N -1.161 118.511 119.600 0.119 0.000 2.144 112 M HA -0.155 4.325 4.480 0.000 0.000 0.260 112 M C 1.813 178.201 176.300 0.146 0.000 1.067 112 M CA 1.891 57.259 55.300 0.114 0.000 1.095 112 M CB -0.269 32.396 32.600 0.108 0.000 1.365 112 M HN 0.348 nan 8.290 nan 0.000 0.406 113 W N 0.644 121.957 121.300 0.023 0.000 2.409 113 W HA -0.086 4.574 4.660 0.000 0.000 0.299 113 W C 2.178 178.715 176.519 0.030 0.000 1.203 113 W CA 1.379 58.738 57.345 0.022 0.000 1.298 113 W CB -0.191 29.277 29.460 0.013 0.000 1.127 113 W HN 0.038 nan 8.180 nan 0.000 0.528 114 R N -0.385 120.193 120.500 0.129 0.000 2.081 114 R HA -0.172 4.168 4.340 0.000 0.000 0.235 114 R C 2.081 178.309 176.300 -0.120 0.000 1.131 114 R CA 1.963 58.043 56.100 -0.033 0.000 0.960 114 R CB -1.090 29.270 30.300 0.101 0.000 0.856 114 R HN 0.102 nan 8.270 nan 0.000 0.436 115 V N 1.639 121.528 119.914 -0.042 0.000 2.255 115 V HA -0.306 3.814 4.120 0.000 0.000 0.247 115 V C 1.689 177.761 176.094 -0.036 0.000 1.051 115 V CA 2.063 64.346 62.300 -0.028 0.000 1.018 115 V CB -0.563 31.269 31.823 0.015 0.000 0.641 115 V HN 0.353 nan 8.190 nan 0.000 0.445 116 N N -0.150 118.507 118.700 -0.071 0.000 2.043 116 N HA -0.215 4.525 4.740 0.000 0.000 0.193 116 N C 1.838 177.235 175.510 -0.188 0.000 1.037 116 N CA 1.435 54.439 53.050 -0.078 0.000 0.851 116 N CB -0.475 37.917 38.487 -0.159 0.000 1.027 116 N HN 0.404 nan 8.380 nan 0.000 0.422 117 Q N 0.792 120.310 119.800 -0.470 0.000 2.297 117 Q HA -0.089 4.251 4.340 0.000 0.000 0.208 117 Q C 1.573 177.439 176.000 -0.224 0.000 0.981 117 Q CA 1.437 56.939 55.803 -0.502 0.000 0.876 117 Q CB -0.073 28.133 28.738 -0.887 0.000 0.921 117 Q HN 0.526 nan 8.270 nan 0.000 0.446 118 Q N -1.962 117.755 119.800 -0.137 0.000 2.163 118 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 118 Q C 1.503 177.514 176.000 0.018 0.000 0.954 118 Q CA 0.677 56.441 55.803 -0.064 0.000 0.851 118 Q CB -0.105 28.593 28.738 -0.067 0.000 0.928 118 Q HN 0.326 nan 8.270 nan 0.000 0.459 119 F N 1.109 120.988 119.950 -0.118 0.000 2.126 119 F HA -0.211 4.316 4.527 0.000 0.000 0.299 119 F C 1.978 177.728 175.800 -0.084 0.000 1.096 119 F CA 0.888 58.835 58.000 -0.088 0.000 1.255 119 F CB -0.377 38.571 39.000 -0.086 0.000 0.997 119 F HN -0.180 nan 8.300 nan 0.000 0.479 120 V N -0.799 119.192 119.914 0.128 0.000 2.407 120 V HA -0.318 3.802 4.120 0.000 0.000 0.248 120 V C 2.301 178.414 176.094 0.032 0.000 1.055 120 V CA 2.249 64.561 62.300 0.020 0.000 1.049 120 V CB -1.299 30.486 31.823 -0.063 0.000 0.662 120 V HN 0.345 nan 8.190 nan 0.000 0.455 121 T N -0.220 114.345 114.554 0.018 0.000 2.643 121 T HA -0.232 4.118 4.350 0.000 0.000 0.264 121 T C 2.057 176.772 174.700 0.026 0.000 1.045 121 T CA 1.873 63.977 62.100 0.006 0.000 1.155 121 T CB -0.301 68.558 68.868 -0.015 0.000 0.863 121 T HN 0.408 nan 8.240 nan 0.000 0.420 122 R N 0.560 121.082 120.500 0.037 0.000 2.133 122 R HA -0.072 4.268 4.340 0.000 0.000 0.247 122 R C 2.272 178.612 176.300 0.067 0.000 1.151 122 R CA 1.340 57.457 56.100 0.028 0.000 0.971 122 R CB -0.425 29.860 30.300 -0.023 0.000 0.866 122 R HN 0.381 nan 8.270 nan 0.000 0.447 123 L N 0.094 121.391 121.223 0.124 0.000 2.179 123 L HA -0.110 4.230 4.340 0.000 0.000 0.208 123 L C 2.580 179.477 176.870 0.044 0.000 1.096 123 L CA 0.546 55.446 54.840 0.099 0.000 0.779 123 L CB -0.393 41.725 42.059 0.098 0.000 0.922 123 L HN 0.265 nan 8.230 nan 0.000 0.443 124 Q N 0.331 120.150 119.800 0.031 0.000 2.030 124 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 124 Q C 2.123 178.130 176.000 0.012 0.000 0.986 124 Q CA 2.054 57.865 55.803 0.014 0.000 0.843 124 Q CB -0.476 28.266 28.738 0.007 0.000 0.904 124 Q HN 0.594 nan 8.270 nan 0.000 0.420 125 Q N 0.461 120.268 119.800 0.012 0.000 2.061 125 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 125 Q C 1.844 177.850 176.000 0.009 0.000 0.984 125 Q CA 1.740 57.547 55.803 0.007 0.000 0.846 125 Q CB -0.233 28.506 28.738 0.003 0.000 0.902 125 Q HN 0.480 nan 8.270 nan 0.000 0.421 126 Q N 0.217 120.027 119.800 0.017 0.000 2.181 126 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 126 Q C 2.235 178.243 176.000 0.014 0.000 0.980 126 Q CA 1.348 57.161 55.803 0.017 0.000 0.862 126 Q CB -0.135 28.622 28.738 0.031 0.000 0.905 126 Q HN 0.359 nan 8.270 nan 0.000 0.429 127 L N 0.503 121.734 121.223 0.014 0.000 2.027 127 L HA -0.137 4.203 4.340 0.000 0.000 0.206 127 L C 2.276 179.149 176.870 0.005 0.000 1.074 127 L CA 1.579 56.425 54.840 0.008 0.000 0.745 127 L CB -0.689 41.373 42.059 0.006 0.000 0.898 127 L HN 0.190 nan 8.230 nan 0.000 0.433 128 V N -2.761 117.156 119.914 0.004 0.000 2.427 128 V HA -0.210 3.910 4.120 0.000 0.000 0.248 128 V C 2.112 178.207 176.094 0.002 0.000 1.051 128 V CA 2.058 64.359 62.300 0.002 0.000 1.048 128 V CB -1.076 30.747 31.823 0.002 0.000 0.666 128 V HN 0.397 nan 8.190 nan 0.000 0.456 129 D N 0.362 120.763 120.400 0.003 0.000 2.104 129 D HA -0.138 4.502 4.640 0.000 0.000 0.194 129 D C 1.864 178.165 176.300 0.002 0.000 0.994 129 D CA 1.921 55.922 54.000 0.002 0.000 0.830 129 D CB -0.271 40.530 40.800 0.002 0.000 0.959 129 D HN 0.544 nan 8.370 nan 0.000 0.452 130 I N 0.553 121.125 120.570 0.003 0.000 2.286 130 I HA -0.128 4.042 4.170 0.000 0.000 0.245 130 I C 1.997 178.115 176.117 0.002 0.000 1.104 130 I CA 1.189 62.490 61.300 0.003 0.000 1.397 130 I CB -0.087 37.916 38.000 0.005 0.000 1.072 130 I HN -0.142 nan 8.210 nan 0.000 0.417 131 R N -0.162 120.339 120.500 0.002 0.000 2.119 131 R HA -0.241 4.099 4.340 0.000 0.000 0.246 131 R C 2.260 178.560 176.300 -0.000 0.000 1.146 131 R CA 1.724 57.824 56.100 0.001 0.000 0.962 131 R CB -0.333 29.968 30.300 0.001 0.000 0.863 131 R HN 0.427 nan 8.270 nan 0.000 0.442 132 Q N -0.582 119.218 119.800 -0.000 0.000 1.990 132 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 132 Q C 2.357 178.357 176.000 -0.001 0.000 0.980 132 Q CA 2.217 58.019 55.803 -0.001 0.000 0.832 132 Q CB -0.953 27.784 28.738 -0.002 0.000 0.897 132 Q HN 0.494 nan 8.270 nan 0.000 0.427 133 T N -1.613 112.941 114.554 -0.001 0.000 2.737 133 T HA -0.156 4.194 4.350 0.000 0.000 0.269 133 T C 1.810 176.509 174.700 -0.001 0.000 1.040 133 T CA 1.515 63.614 62.100 -0.001 0.000 1.142 133 T CB -0.550 68.317 68.868 -0.001 0.000 0.861 133 T HN 0.259 nan 8.240 nan 0.000 0.456 134 C N 1.801 121.101 119.300 -0.001 0.000 2.480 134 C HA 0.494 4.954 4.460 0.000 0.000 0.317 134 C C 2.647 177.637 174.990 -0.001 0.000 1.300 134 C CA -0.242 58.776 59.018 -0.001 0.000 1.706 134 C CB -1.845 25.895 27.740 0.000 0.000 1.840 134 C HN 0.579 nan 8.230 nan 0.000 0.596 135 S N 0.398 116.097 115.700 -0.002 0.000 2.486 135 S HA 0.083 4.553 4.470 0.000 0.000 0.220 135 S C 0.903 175.502 174.600 -0.002 0.000 1.011 135 S CA 0.243 58.442 58.200 -0.002 0.000 0.921 135 S CB 0.080 63.279 63.200 -0.002 0.000 0.785 135 S HN 0.679 nan 8.310 nan 0.000 0.517 136 R N 1.971 122.470 120.500 -0.003 0.000 2.441 136 R HA 0.403 4.743 4.340 0.000 0.000 0.284 136 R C -2.678 173.620 176.300 -0.003 0.000 1.070 136 R CA -1.338 54.760 56.100 -0.003 0.000 1.047 136 R CB -0.241 30.057 30.300 -0.004 0.000 1.016 136 R HN 0.048 nan 8.270 nan 0.000 0.477 137 P HA 0.153 nan 4.420 nan 0.000 0.277 137 P C -0.299 176.999 177.300 -0.003 0.000 1.240 137 P CA -0.557 62.542 63.100 -0.003 0.000 0.798 137 P CB 0.574 32.273 31.700 -0.003 0.000 0.979 138 C N 1.674 120.972 119.300 -0.003 0.000 2.745 138 C HA 0.001 4.461 4.460 0.000 0.000 0.402 138 C C 0.771 175.759 174.990 -0.005 0.000 1.261 138 C CA -0.407 58.609 59.018 -0.003 0.000 1.908 138 C CB -0.767 26.972 27.740 -0.002 0.000 2.707 138 C HN 0.459 nan 8.230 nan 0.000 0.672 139 Q N 1.640 121.437 119.800 -0.006 0.000 2.279 139 Q HA 0.170 4.510 4.340 0.000 0.000 0.256 139 Q C -0.311 175.684 176.000 -0.008 0.000 0.937 139 Q CA 0.141 55.940 55.803 -0.008 0.000 0.933 139 Q CB 1.027 29.759 28.738 -0.010 0.000 1.189 139 Q HN 0.634 nan 8.270 nan 0.000 0.417 140 D N 2.156 122.551 120.400 -0.008 0.000 2.517 140 D HA 0.009 4.649 4.640 0.000 0.000 0.220 140 D C 1.220 177.512 176.300 -0.013 0.000 1.158 140 D CA -0.056 53.939 54.000 -0.008 0.000 0.992 140 D CB 0.424 41.222 40.800 -0.005 0.000 1.058 140 D HN 0.577 nan 8.370 nan 0.000 0.516 141 T N -0.326 114.219 114.554 -0.015 0.000 2.665 141 T HA -0.245 4.105 4.350 0.000 0.000 0.268 141 T C 1.823 176.507 174.700 -0.027 0.000 1.035 141 T CA 1.776 63.864 62.100 -0.020 0.000 1.151 141 T CB -0.552 68.305 68.868 -0.018 0.000 0.862 141 T HN 0.233 nan 8.240 nan 0.000 0.438 142 T N 2.189 116.729 114.554 -0.023 0.000 2.635 142 T HA -0.014 4.336 4.350 0.000 0.000 0.267 142 T C 2.444 177.121 174.700 -0.038 0.000 1.040 142 T CA 1.762 63.845 62.100 -0.029 0.000 1.156 142 T CB -1.024 67.834 68.868 -0.017 0.000 0.863 142 T HN 0.660 nan 8.240 nan 0.000 0.430 143 A N 1.529 124.334 122.820 -0.025 0.000 2.019 143 A HA -0.129 4.191 4.320 0.000 0.000 0.219 143 A C 2.063 179.627 177.584 -0.033 0.000 1.164 143 A CA 1.944 53.968 52.037 -0.021 0.000 0.644 143 A CB -0.777 18.220 19.000 -0.006 0.000 0.805 143 A HN 0.539 nan 8.150 nan 0.000 0.449 144 N N -0.398 118.280 118.700 -0.037 0.000 2.512 144 N HA -0.059 4.681 4.740 0.000 0.000 0.183 144 N C 0.973 176.442 175.510 -0.067 0.000 1.073 144 N CA 0.971 53.995 53.050 -0.044 0.000 0.911 144 N CB -0.181 38.285 38.487 -0.035 0.000 0.964 144 N HN 0.471 nan 8.380 nan 0.000 0.447 145 K N -0.086 120.265 120.400 -0.083 0.000 2.493 145 K HA 0.240 4.560 4.320 0.000 0.000 0.207 145 K C -0.463 176.022 176.600 -0.192 0.000 1.033 145 K CA -0.068 56.146 56.287 -0.122 0.000 1.161 145 K CB 0.633 33.071 32.500 -0.104 0.000 0.873 145 K HN 0.222 nan 8.250 nan 0.000 0.491 146 I N 1.530 122.000 120.570 -0.167 0.000 2.291 146 I HA 0.046 4.216 4.170 0.000 0.000 0.290 146 I C 0.512 176.493 176.117 -0.228 0.000 1.050 146 I CA -0.417 60.755 61.300 -0.213 0.000 1.245 146 I CB 1.244 39.197 38.000 -0.077 0.000 1.405 146 I HN 0.029 nan 8.210 nan 0.000 0.478 147 S N 7.276 122.709 115.700 -0.444 0.000 2.566 147 S HA 0.127 4.597 4.470 0.000 0.000 0.280 147 S C -1.486 173.040 174.600 -0.123 0.000 1.343 147 S CA -0.608 57.387 58.200 -0.341 0.000 1.036 147 S CB 0.748 63.596 63.200 -0.586 0.000 0.866 147 S HN 0.421 nan 8.310 nan 0.000 0.526 148 P HA 0.284 nan 4.420 nan 0.000 0.251 148 P C -0.350 176.971 177.300 0.035 0.000 1.223 148 P CA 0.185 63.280 63.100 -0.008 0.000 0.796 148 P CB 0.056 31.742 31.700 -0.023 0.000 1.068 149 I N -0.699 119.927 120.570 0.094 0.000 2.638 149 I HA 0.115 4.285 4.170 0.000 0.000 0.286 149 I C 0.759 176.970 176.117 0.156 0.000 1.088 149 I CA 0.456 61.833 61.300 0.127 0.000 1.397 149 I CB 0.742 38.849 38.000 0.179 0.000 1.414 149 I HN -0.088 nan 8.210 nan 0.000 0.566 150 T N 1.929 116.521 114.554 0.064 0.000 2.591 150 T HA 0.851 5.201 4.350 0.000 0.000 0.274 150 T C -0.227 174.456 174.700 -0.029 0.000 0.945 150 T CA -0.592 61.526 62.100 0.030 0.000 1.087 150 T CB 1.907 70.780 68.868 0.008 0.000 1.416 150 T HN 1.024 nan 8.240 nan 0.000 0.514 151 G N -0.252 108.518 108.800 -0.051 0.000 2.350 151 G HA2 0.240 4.200 3.960 0.000 0.000 0.304 151 G HA3 0.240 4.200 3.960 0.000 0.000 0.304 151 G C -0.133 174.724 174.900 -0.072 0.000 1.421 151 G CA -0.507 44.556 45.100 -0.062 0.000 0.934 151 G HN 0.541 nan 8.290 nan 0.000 0.632 152 K N -0.339 120.033 120.400 -0.048 0.000 2.127 152 K HA -0.030 4.290 4.320 0.000 0.000 0.208 152 K C 0.820 177.407 176.600 -0.021 0.000 1.047 152 K CA 2.401 58.673 56.287 -0.025 0.000 0.927 152 K CB -0.176 32.331 32.500 0.011 0.000 0.716 152 K HN 0.788 nan 8.250 nan 0.000 0.450 153 D N -3.371 117.018 120.400 -0.018 0.000 2.838 153 D HA 0.100 4.740 4.640 0.000 0.000 0.334 153 D C 0.179 176.444 176.300 -0.058 0.000 1.315 153 D CA -0.759 53.237 54.000 -0.007 0.000 0.917 153 D CB 0.084 40.966 40.800 0.138 0.000 1.435 153 D HN -0.172 nan 8.370 nan 0.000 0.517 154 c N -0.805 117.761 118.600 -0.057 0.000 2.419 154 c HA -0.064 4.506 4.570 0.000 0.000 0.281 154 c C 2.315 176.310 174.090 -0.159 0.000 1.336 154 c CA 1.272 57.517 56.329 -0.140 0.000 1.770 154 c CB -1.054 41.404 42.510 -0.087 0.000 1.929 154 c HN 0.614 nan 8.230 nan 0.000 0.509 155 Q N 1.338 121.076 119.800 -0.104 0.000 1.990 155 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 155 Q C 2.201 178.127 176.000 -0.125 0.000 0.980 155 Q CA 2.004 57.727 55.803 -0.133 0.000 0.832 155 Q CB -0.731 27.928 28.738 -0.131 0.000 0.897 155 Q HN 0.715 nan 8.270 nan 0.000 0.427 156 Q N -0.734 119.009 119.800 -0.095 0.000 2.173 156 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 156 Q C 1.870 177.808 176.000 -0.105 0.000 0.989 156 Q CA 2.014 57.765 55.803 -0.086 0.000 0.872 156 Q CB -0.110 28.590 28.738 -0.064 0.000 0.909 156 Q HN 0.341 nan 8.270 nan 0.000 0.420 157 V N -0.324 119.503 119.914 -0.145 0.000 2.287 157 V HA -0.274 3.846 4.120 0.000 0.000 0.248 157 V C 2.253 178.235 176.094 -0.188 0.000 1.053 157 V CA 1.703 63.885 62.300 -0.196 0.000 1.027 157 V CB -0.464 31.131 31.823 -0.381 0.000 0.646 157 V HN 0.307 nan 8.190 nan 0.000 0.447 158 V N 0.156 119.954 119.914 -0.193 0.000 2.407 158 V HA -0.221 3.899 4.120 0.000 0.000 0.248 158 V C 2.036 178.071 176.094 -0.099 0.000 1.055 158 V CA 2.001 64.213 62.300 -0.147 0.000 1.049 158 V CB -0.710 31.029 31.823 -0.140 0.000 0.662 158 V HN 0.563 nan 8.190 nan 0.000 0.455 159 D N 0.007 120.349 120.400 -0.096 0.000 2.378 159 D HA -0.079 4.561 4.640 0.000 0.000 0.222 159 D C 1.449 177.714 176.300 -0.058 0.000 0.980 159 D CA 0.899 54.855 54.000 -0.073 0.000 0.907 159 D CB -0.388 40.368 40.800 -0.074 0.000 0.899 159 D HN 0.572 nan 8.370 nan 0.000 0.527 160 N N -1.231 117.434 118.700 -0.059 0.000 2.177 160 N HA 0.249 4.989 4.740 0.000 0.000 0.218 160 N C 0.967 176.462 175.510 -0.025 0.000 1.182 160 N CA 0.222 53.248 53.050 -0.039 0.000 0.882 160 N CB 1.660 40.125 38.487 -0.036 0.000 1.052 160 N HN 0.124 nan 8.380 nan 0.000 0.519 161 G N 0.267 109.049 108.800 -0.030 0.000 2.336 161 G HA2 -0.196 3.764 3.960 0.000 0.000 0.194 161 G HA3 -0.196 3.764 3.960 0.000 0.000 0.194 161 G C 0.443 175.343 174.900 0.000 0.000 0.999 161 G CA -0.438 44.655 45.100 -0.012 0.000 0.669 161 G HN 0.358 nan 8.290 nan 0.000 0.482 162 G N 0.678 109.467 108.800 -0.020 0.000 2.192 162 G HA2 0.370 4.330 3.960 0.000 0.000 0.258 162 G HA3 0.370 4.330 3.960 0.000 0.000 0.258 162 G C 0.690 175.578 174.900 -0.019 0.000 1.185 162 G CA 1.118 46.210 45.100 -0.015 0.000 0.976 162 G HN 0.582 nan 8.290 nan 0.000 0.446 163 K N 1.318 121.742 120.400 0.040 0.000 2.273 163 K HA 0.067 4.387 4.320 0.000 0.000 0.206 163 K C -0.035 176.580 176.600 0.026 0.000 1.072 163 K CA 0.122 56.419 56.287 0.017 0.000 0.953 163 K CB 0.415 32.924 32.500 0.016 0.000 1.043 163 K HN 0.511 nan 8.250 nan 0.000 0.477 164 D N 1.228 121.664 120.400 0.059 0.000 2.229 164 D HA 0.139 4.779 4.640 0.000 0.000 0.249 164 D C -0.694 175.643 176.300 0.061 0.000 1.027 164 D CA -0.189 53.837 54.000 0.044 0.000 0.923 164 D CB 1.915 42.726 40.800 0.019 0.000 1.174 164 D HN 0.011 nan 8.370 nan 0.000 0.443 165 S N -0.110 115.596 115.700 0.009 0.000 2.549 165 S HA 0.557 5.027 4.470 0.000 0.000 0.283 165 S C 0.543 174.985 174.600 -0.263 0.000 1.320 165 S CA -0.163 57.986 58.200 -0.085 0.000 1.058 165 S CB 1.023 64.237 63.200 0.023 0.000 0.882 165 S HN 0.670 nan 8.310 nan 0.000 0.498 166 G N 1.640 110.121 108.800 -0.532 0.000 2.364 166 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 166 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 166 G C -1.780 172.780 174.900 -0.567 0.000 1.241 166 G CA -1.023 43.690 45.100 -0.645 0.000 0.887 166 G HN 0.588 nan 8.290 nan 0.000 0.484 167 L N 0.361 121.324 121.223 -0.434 0.000 2.326 167 L HA 0.691 5.031 4.340 0.000 0.000 0.278 167 L C -0.851 175.776 176.870 -0.404 0.000 1.092 167 L CA -0.498 54.166 54.840 -0.295 0.000 0.810 167 L CB 0.915 42.821 42.059 -0.255 0.000 1.153 167 L HN 0.533 nan 8.230 nan 0.000 0.439 168 Y N 0.730 120.892 120.300 -0.230 0.000 2.597 168 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 168 Y C -0.863 174.915 175.900 -0.204 0.000 1.097 168 Y CA -0.855 57.156 58.100 -0.149 0.000 1.037 168 Y CB 1.557 39.946 38.460 -0.119 0.000 1.305 168 Y HN 0.229 nan 8.280 nan 0.000 0.463 169 Y N 3.229 123.549 120.300 0.033 0.000 2.320 169 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 169 Y C 0.241 176.055 175.900 -0.144 0.000 1.055 169 Y CA -0.742 57.311 58.100 -0.078 0.000 1.143 169 Y CB 1.187 39.600 38.460 -0.078 0.000 1.193 169 Y HN 0.407 nan 8.280 nan 0.000 0.477 170 I N 0.447 120.893 120.570 -0.207 0.000 2.785 170 I HA 0.651 4.822 4.170 0.000 0.000 0.302 170 I C -1.299 174.520 176.117 -0.496 0.000 1.069 170 I CA -1.231 59.888 61.300 -0.303 0.000 1.045 170 I CB 2.524 40.331 38.000 -0.322 0.000 1.236 170 I HN 0.513 nan 8.210 nan 0.000 0.429 171 K N 5.682 125.903 120.400 -0.299 0.000 2.626 171 K HA 0.553 4.873 4.320 0.000 0.000 0.223 171 K C -2.788 173.738 176.600 -0.125 0.000 0.992 171 K CA -1.493 54.651 56.287 -0.238 0.000 1.024 171 K CB 1.459 33.889 32.500 -0.117 0.000 1.225 171 K HN 0.391 nan 8.250 nan 0.000 0.498 172 P HA -0.107 nan 4.420 nan 0.000 0.270 172 P C 0.868 178.178 177.300 0.017 0.000 1.227 172 P CA -0.480 62.624 63.100 0.007 0.000 0.788 172 P CB 0.554 32.303 31.700 0.083 0.000 0.926 173 L N 2.344 123.580 121.223 0.022 0.000 1.950 173 L HA -0.242 4.098 4.340 0.000 0.000 0.233 173 L C 1.664 178.547 176.870 0.021 0.000 1.090 173 L CA 2.151 57.001 54.840 0.016 0.000 0.809 173 L CB -1.187 40.881 42.059 0.016 0.000 0.905 173 L HN 0.237 nan 8.230 nan 0.000 0.439 174 K N 0.780 121.193 120.400 0.023 0.000 2.574 174 K HA 0.118 4.438 4.320 0.000 0.000 0.193 174 K C 0.625 177.258 176.600 0.054 0.000 1.035 174 K CA 0.684 56.991 56.287 0.033 0.000 0.982 174 K CB -1.212 31.304 32.500 0.028 0.000 0.795 174 K HN 0.502 nan 8.250 nan 0.000 0.491 175 A N 2.670 125.532 122.820 0.070 0.000 2.548 175 A HA -0.040 4.280 4.320 0.000 0.000 0.247 175 A C 1.322 178.957 177.584 0.085 0.000 1.067 175 A CA 0.049 52.154 52.037 0.114 0.000 0.757 175 A CB 0.153 19.250 19.000 0.161 0.000 0.996 175 A HN 0.357 nan 8.150 nan 0.000 0.504 176 K N 1.673 122.128 120.400 0.091 0.000 2.243 176 K HA -0.004 4.316 4.320 0.000 0.000 0.201 176 K C 0.565 177.205 176.600 0.066 0.000 1.051 176 K CA 0.969 57.297 56.287 0.067 0.000 0.970 176 K CB 0.256 32.793 32.500 0.063 0.000 0.755 176 K HN 0.690 nan 8.250 nan 0.000 0.465 177 Q N 1.883 121.744 119.800 0.101 0.000 2.295 177 Q HA 0.272 4.612 4.340 0.000 0.000 0.259 177 Q C -2.627 173.464 176.000 0.152 0.000 0.966 177 Q CA -2.474 53.389 55.803 0.099 0.000 0.763 177 Q CB 2.158 30.956 28.738 0.099 0.000 1.283 177 Q HN -0.021 nan 8.270 nan 0.000 0.445 178 P HA -0.037 nan 4.420 nan 0.000 0.266 178 P C -1.005 176.415 177.300 0.200 0.000 1.186 178 P CA 0.484 63.592 63.100 0.012 0.000 0.767 178 P CB 0.132 31.819 31.700 -0.021 0.000 0.820 179 F N 0.292 120.342 119.950 0.166 0.000 2.611 179 F HA 0.625 5.152 4.527 0.000 0.000 0.324 179 F C -0.717 174.993 175.800 -0.150 0.000 1.061 179 F CA -2.016 56.031 58.000 0.079 0.000 0.954 179 F CB 0.453 39.437 39.000 -0.027 0.000 1.301 179 F HN 0.082 nan 8.300 nan 0.000 0.482 180 L N 3.056 124.161 121.223 -0.197 0.000 2.349 180 L HA 0.738 5.078 4.340 0.000 0.000 0.275 180 L C -0.426 176.368 176.870 -0.127 0.000 1.115 180 L CA -0.336 54.188 54.840 -0.527 0.000 0.820 180 L CB 1.261 42.935 42.059 -0.641 0.000 1.135 180 L HN 0.772 nan 8.230 nan 0.000 0.445 181 V N 1.629 121.468 119.914 -0.125 0.000 3.178 181 V HA 0.519 4.639 4.120 0.000 0.000 0.302 181 V C -1.109 174.997 176.094 0.021 0.000 1.262 181 V CA -1.004 61.290 62.300 -0.009 0.000 1.030 181 V CB 1.544 33.429 31.823 0.103 0.000 1.074 181 V HN 0.635 nan 8.190 nan 0.000 0.438 182 F N 2.793 122.691 119.950 -0.087 0.000 2.391 182 F HA 0.738 5.265 4.527 0.000 0.000 0.359 182 F C 0.141 175.976 175.800 0.058 0.000 1.122 182 F CA -0.847 57.140 58.000 -0.022 0.000 1.120 182 F CB 0.402 39.361 39.000 -0.068 0.000 1.142 182 F HN 0.770 nan 8.300 nan 0.000 0.483 183 c N 5.920 124.459 118.600 -0.102 0.000 2.347 183 c HA 0.313 4.883 4.570 0.000 0.000 0.353 183 c C 0.207 174.292 174.090 -0.009 0.000 1.273 183 c CA -0.698 55.611 56.329 -0.033 0.000 1.861 183 c CB 0.066 42.404 42.510 -0.286 0.000 2.420 183 c HN 0.801 nan 8.230 nan 0.000 0.542 184 E N 3.250 123.615 120.200 0.274 0.000 2.134 184 E HA 0.523 4.873 4.350 0.000 0.000 0.278 184 E C -1.131 175.615 176.600 0.243 0.000 0.959 184 E CA -0.278 56.320 56.400 0.330 0.000 0.783 184 E CB 0.613 30.523 29.700 0.351 0.000 1.095 184 E HN 0.642 nan 8.360 nan 0.000 0.399 185 I N 4.669 125.322 120.570 0.138 0.000 2.354 185 I HA 0.226 4.396 4.170 0.000 0.000 0.286 185 I C 0.530 176.710 176.117 0.104 0.000 1.007 185 I CA -0.412 60.940 61.300 0.086 0.000 1.167 185 I CB 1.450 39.446 38.000 -0.006 0.000 1.320 185 I HN 0.602 nan 8.210 nan 0.000 0.458 186 E N 4.572 124.855 120.200 0.137 0.000 3.310 186 E HA 0.237 4.587 4.350 0.000 0.000 0.428 186 E C 0.139 176.765 176.600 0.043 0.000 0.365 186 E CA -0.631 55.833 56.400 0.108 0.000 2.592 186 E CB 0.359 30.168 29.700 0.181 0.000 2.230 186 E HN 0.501 nan 8.360 nan 0.000 0.451 187 N N 0.987 119.707 118.700 0.033 0.000 3.105 187 N HA 0.044 4.784 4.740 0.000 0.000 0.309 187 N C 0.119 175.616 175.510 -0.021 0.000 1.291 187 N CA 0.725 53.777 53.050 0.002 0.000 1.153 187 N CB 0.424 38.912 38.487 0.001 0.000 1.447 187 N HN 0.679 nan 8.380 nan 0.000 0.555 188 G N 0.807 109.590 108.800 -0.028 0.000 2.132 188 G HA2 -0.249 3.711 3.960 0.000 0.000 0.234 188 G HA3 -0.249 3.711 3.960 0.000 0.000 0.234 188 G C -0.373 174.471 174.900 -0.094 0.000 0.989 188 G CA -0.468 44.599 45.100 -0.056 0.000 0.676 188 G HN 0.484 nan 8.290 nan 0.000 0.522 189 N N -0.095 118.544 118.700 -0.102 0.000 2.362 189 N HA 0.575 5.315 4.740 0.000 0.000 0.298 189 N C 0.323 175.712 175.510 -0.201 0.000 1.048 189 N CA 0.186 53.106 53.050 -0.217 0.000 0.858 189 N CB 1.776 40.054 38.487 -0.348 0.000 1.218 189 N HN 0.380 nan 8.380 nan 0.000 0.488 190 G N 1.183 109.834 108.800 -0.248 0.000 3.058 190 G HA2 0.164 4.124 3.960 0.000 0.000 0.316 190 G HA3 0.164 4.124 3.960 0.000 0.000 0.316 190 G C -0.967 173.864 174.900 -0.115 0.000 0.951 190 G CA -0.572 44.430 45.100 -0.164 0.000 1.535 190 G HN 0.526 nan 8.290 nan 0.000 0.500 191 W N 2.008 123.299 121.300 -0.015 0.000 2.485 191 W HA 0.352 5.012 4.660 0.000 0.000 0.315 191 W C 1.035 177.578 176.519 0.040 0.000 1.304 191 W CA -0.447 56.910 57.345 0.021 0.000 1.345 191 W CB 1.261 30.736 29.460 0.025 0.000 1.368 191 W HN 0.336 nan 8.180 nan 0.000 0.497 192 T N 3.295 118.010 114.554 0.268 0.000 2.811 192 T HA 0.335 4.685 4.350 0.000 0.000 0.309 192 T C -0.175 174.638 174.700 0.189 0.000 1.005 192 T CA -0.738 61.471 62.100 0.181 0.000 0.955 192 T CB -0.060 68.858 68.868 0.084 0.000 0.970 192 T HN 0.119 nan 8.240 nan 0.000 0.496 193 V N 7.596 127.652 119.914 0.236 0.000 2.540 193 V HA 0.041 4.161 4.120 0.000 0.000 0.297 193 V C 1.351 177.535 176.094 0.150 0.000 1.024 193 V CA -0.172 62.246 62.300 0.196 0.000 1.105 193 V CB 0.037 32.029 31.823 0.282 0.000 0.938 193 V HN 0.825 nan 8.190 nan 0.000 0.482 194 I N 2.214 122.782 120.570 -0.004 0.000 2.810 194 I HA 0.145 4.315 4.170 0.000 0.000 0.262 194 I C 0.859 176.794 176.117 -0.304 0.000 1.131 194 I CA 1.230 62.425 61.300 -0.174 0.000 1.453 194 I CB -0.018 37.819 38.000 -0.271 0.000 1.161 194 I HN 0.740 nan 8.210 nan 0.000 0.444 195 Q N 0.130 119.752 119.800 -0.296 0.000 2.511 195 Q HA 0.263 4.603 4.340 0.000 0.000 0.289 195 Q C -1.670 174.057 176.000 -0.454 0.000 1.021 195 Q CA -0.405 55.144 55.803 -0.423 0.000 0.785 195 Q CB 2.971 31.754 28.738 0.074 0.000 1.472 195 Q HN 0.300 nan 8.270 nan 0.000 0.411 196 H N 1.406 120.056 119.070 -0.700 0.000 3.129 196 H HA 0.424 4.980 4.556 0.000 0.000 0.342 196 H C -1.665 173.512 175.328 -0.252 0.000 1.092 196 H CA -0.356 55.422 56.048 -0.450 0.000 1.310 196 H CB 1.775 31.257 29.762 -0.466 0.000 1.932 196 H HN 0.572 nan 8.280 nan 0.000 0.507 197 R N 1.460 121.583 120.500 -0.630 0.000 2.664 197 R HA 0.309 4.649 4.340 0.000 0.000 0.286 197 R C -0.273 175.788 176.300 -0.399 0.000 0.967 197 R CA -0.245 55.629 56.100 -0.376 0.000 0.933 197 R CB 0.642 30.746 30.300 -0.327 0.000 1.146 197 R HN 0.842 nan 8.270 nan 0.000 0.468 198 H N -0.533 118.352 119.070 -0.308 0.000 3.640 198 H HA 0.155 4.711 4.556 0.000 0.000 0.240 198 H C -0.856 174.254 175.328 -0.364 0.000 1.003 198 H CA 0.574 56.496 56.048 -0.210 0.000 1.082 198 H CB 0.861 30.671 29.762 0.081 0.000 1.327 198 H HN 0.723 nan 8.280 nan 0.000 0.692 199 D N -1.588 118.380 120.400 -0.720 0.000 3.181 199 D HA 0.137 4.777 4.640 0.000 0.000 0.285 199 D C 0.888 176.513 176.300 -1.125 0.000 1.636 199 D CA 0.305 53.758 54.000 -0.911 0.000 0.848 199 D CB -0.656 40.020 40.800 -0.208 0.000 1.521 199 D HN 0.387 nan 8.370 nan 0.000 0.485 200 G N 1.142 108.912 108.800 -1.718 0.000 2.422 200 G HA2 -0.295 3.665 3.960 0.000 0.000 0.301 200 G HA3 -0.295 3.665 3.960 0.000 0.000 0.301 200 G C 0.903 175.760 174.900 -0.071 0.000 0.981 200 G CA 1.033 45.745 45.100 -0.646 0.000 0.994 200 G HN 0.959 nan 8.290 nan 0.000 0.514 201 S N -2.606 113.063 115.700 -0.051 0.000 2.540 201 S HA 0.489 4.959 4.470 0.000 0.000 0.218 201 S C 0.433 175.090 174.600 0.095 0.000 0.977 201 S CA 0.402 58.635 58.200 0.056 0.000 0.918 201 S CB 1.093 64.313 63.200 0.034 0.000 0.806 201 S HN 0.703 nan 8.310 nan 0.000 0.496 202 V N 3.376 123.384 119.914 0.157 0.000 2.376 202 V HA 0.397 4.517 4.120 0.000 0.000 0.287 202 V C -0.392 175.824 176.094 0.204 0.000 1.015 202 V CA -1.064 61.352 62.300 0.194 0.000 0.834 202 V CB 1.336 33.322 31.823 0.272 0.000 1.001 202 V HN 0.379 nan 8.190 nan 0.000 0.428 203 N N 3.346 122.095 118.700 0.081 0.000 2.434 203 N HA 0.085 4.825 4.740 0.000 0.000 0.268 203 N C 0.169 175.651 175.510 -0.047 0.000 1.256 203 N CA 0.308 53.389 53.050 0.052 0.000 0.914 203 N CB 0.434 38.912 38.487 -0.015 0.000 1.088 203 N HN 0.544 nan 8.380 nan 0.000 0.478 204 F N 0.920 120.845 119.950 -0.041 0.000 2.732 204 F HA 0.117 4.644 4.527 0.000 0.000 0.303 204 F C 1.047 176.821 175.800 -0.043 0.000 1.110 204 F CA 0.083 58.067 58.000 -0.027 0.000 1.355 204 F CB 0.228 39.294 39.000 0.110 0.000 1.081 204 F HN 0.251 nan 8.300 nan 0.000 0.565 205 T N 3.501 118.076 114.554 0.034 0.000 3.185 205 T HA 0.257 4.607 4.350 0.000 0.000 0.287 205 T C 0.298 174.963 174.700 -0.059 0.000 1.051 205 T CA -0.278 61.842 62.100 0.033 0.000 1.051 205 T CB -0.275 68.601 68.868 0.012 0.000 1.034 205 T HN -0.128 nan 8.240 nan 0.000 0.685 206 R N 2.365 122.860 120.500 -0.008 0.000 2.854 206 R HA 0.413 4.753 4.340 0.000 0.000 0.271 206 R C 0.224 176.621 176.300 0.161 0.000 0.996 206 R CA -1.083 54.939 56.100 -0.130 0.000 0.961 206 R CB 0.966 30.833 30.300 -0.722 0.000 1.182 206 R HN 0.603 nan 8.270 nan 0.000 0.479 207 D N -0.126 120.343 120.400 0.115 0.000 2.380 207 D HA -0.080 4.560 4.640 0.000 0.000 0.254 207 D C 0.683 177.212 176.300 0.383 0.000 1.288 207 D CA -0.524 53.609 54.000 0.222 0.000 1.008 207 D CB 0.988 41.886 40.800 0.162 0.000 1.099 207 D HN 0.462 nan 8.370 nan 0.000 0.537 208 W N 0.470 121.886 121.300 0.193 0.000 2.352 208 W HA -0.255 4.405 4.660 0.000 0.000 0.322 208 W C 2.138 178.812 176.519 0.259 0.000 1.208 208 W CA 2.285 59.776 57.345 0.244 0.000 1.286 208 W CB -0.547 29.009 29.460 0.160 0.000 1.167 208 W HN 0.273 nan 8.180 nan 0.000 0.469 209 V N 0.819 120.946 119.914 0.355 0.000 2.370 209 V HA -0.306 3.814 4.120 0.000 0.000 0.252 209 V C 2.381 178.540 176.094 0.108 0.000 1.068 209 V CA 3.194 65.611 62.300 0.195 0.000 1.061 209 V CB -1.132 30.812 31.823 0.203 0.000 0.656 209 V HN 0.278 nan 8.190 nan 0.000 0.455 210 S N -1.321 114.458 115.700 0.132 0.000 2.382 210 S HA -0.171 4.299 4.470 0.000 0.000 0.228 210 S C 1.791 176.512 174.600 0.201 0.000 1.027 210 S CA 1.797 60.056 58.200 0.098 0.000 0.991 210 S CB -0.587 62.588 63.200 -0.040 0.000 0.823 210 S HN 0.816 nan 8.310 nan 0.000 0.469 211 Y N 1.843 122.231 120.300 0.148 0.000 2.395 211 Y HA 0.078 4.628 4.550 0.000 0.000 0.293 211 Y C 2.465 178.337 175.900 -0.047 0.000 1.123 211 Y CA 1.372 59.573 58.100 0.168 0.000 1.227 211 Y CB -0.060 38.408 38.460 0.014 0.000 1.012 211 Y HN 0.377 nan 8.280 nan 0.000 0.552 212 R N -0.335 120.113 120.500 -0.086 0.000 2.200 212 R HA -0.026 4.314 4.340 0.000 0.000 0.208 212 R C 1.282 177.506 176.300 -0.126 0.000 1.033 212 R CA 1.190 57.173 56.100 -0.195 0.000 1.000 212 R CB -0.077 30.138 30.300 -0.141 0.000 0.906 212 R HN 0.090 nan 8.270 nan 0.000 0.462 213 E N 0.727 120.897 120.200 -0.050 0.000 2.140 213 E HA 0.180 4.530 4.350 0.000 0.000 0.191 213 E C 0.762 177.292 176.600 -0.117 0.000 0.973 213 E CA 1.115 57.475 56.400 -0.067 0.000 0.829 213 E CB 0.477 30.170 29.700 -0.012 0.000 0.781 213 E HN 0.519 nan 8.360 nan 0.000 0.466 214 G N 0.751 109.515 108.800 -0.060 0.000 2.515 214 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 214 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 214 G C -0.747 174.101 174.900 -0.086 0.000 1.274 214 G CA -0.502 44.485 45.100 -0.189 0.000 0.874 214 G HN 0.160 nan 8.290 nan 0.000 0.631 215 F N -1.935 117.927 119.950 -0.146 0.000 2.858 215 F HA 0.901 5.428 4.527 0.000 0.000 0.319 215 F C 0.645 176.336 175.800 -0.181 0.000 1.166 215 F CA -0.038 57.827 58.000 -0.226 0.000 0.899 215 F CB 0.787 39.607 39.000 -0.300 0.000 1.332 215 F HN 2.563 nan 8.300 nan 0.000 0.461 216 G N -0.099 108.706 108.800 0.009 0.000 2.610 216 G HA2 0.120 4.080 3.960 0.000 0.000 0.304 216 G HA3 0.120 4.080 3.960 0.000 0.000 0.304 216 G C -2.220 172.549 174.900 -0.218 0.000 1.309 216 G CA -0.727 44.418 45.100 0.075 0.000 0.906 216 G HN 1.181 nan 8.290 nan 0.000 0.521 217 Y N -0.978 119.377 120.300 0.092 0.000 2.499 217 Y HA 0.741 5.291 4.550 0.000 0.000 0.347 217 Y C 0.819 176.624 175.900 -0.159 0.000 0.987 217 Y CA -0.975 57.109 58.100 -0.026 0.000 1.044 217 Y CB 1.980 40.441 38.460 0.003 0.000 1.245 217 Y HN 0.579 nan 8.280 nan 0.000 0.461 218 L N 2.184 123.328 121.223 -0.131 0.000 2.332 218 L HA 0.983 5.323 4.340 0.000 0.000 0.269 218 L C -0.206 176.621 176.870 -0.072 0.000 1.016 218 L CA -0.816 53.861 54.840 -0.272 0.000 0.809 218 L CB 1.796 43.650 42.059 -0.341 0.000 1.280 218 L HN 0.820 nan 8.230 nan 0.000 0.447 219 A N 1.288 124.096 122.820 -0.019 0.000 2.536 219 A HA 0.615 4.935 4.320 0.000 0.000 0.293 219 A C -2.602 175.045 177.584 0.105 0.000 1.119 219 A CA -0.776 51.275 52.037 0.023 0.000 0.654 219 A CB 0.799 19.802 19.000 0.004 0.000 1.291 219 A HN 0.473 nan 8.150 nan 0.000 0.439 220 P HA 0.048 nan 4.420 nan 0.000 0.242 220 P C 0.909 178.329 177.300 0.200 0.000 1.197 220 P CA 1.929 65.059 63.100 0.050 0.000 0.765 220 P CB 0.269 31.960 31.700 -0.016 0.000 0.936 221 T N -5.490 109.213 114.554 0.248 0.000 3.058 221 T HA 0.224 4.574 4.350 0.000 0.000 0.278 221 T C 0.531 175.215 174.700 -0.026 0.000 0.974 221 T CA -0.414 61.821 62.100 0.226 0.000 0.893 221 T CB -0.470 68.430 68.868 0.052 0.000 1.138 221 T HN -0.128 nan 8.240 nan 0.000 0.529 222 L N 2.275 123.306 121.223 -0.320 0.000 3.550 222 L HA -0.131 4.209 4.340 0.000 0.000 0.523 222 L C 0.432 176.844 176.870 -0.764 0.000 1.312 222 L CA 1.383 55.691 54.840 -0.888 0.000 0.864 222 L CB -1.875 39.291 42.059 -1.488 0.000 1.592 222 L HN 0.733 nan 8.230 nan 0.000 0.859 223 T N -3.132 111.047 114.554 -0.625 0.000 3.460 223 T HA 0.461 4.811 4.350 0.000 0.000 0.304 223 T C 0.264 174.546 174.700 -0.696 0.000 0.991 223 T CA 0.281 61.753 62.100 -1.047 0.000 0.975 223 T CB 0.428 68.973 68.868 -0.537 0.000 1.196 223 T HN 0.659 nan 8.240 nan 0.000 0.490 224 T N 0.862 115.223 114.554 -0.322 0.000 2.900 224 T HA 0.528 4.878 4.350 0.000 0.000 0.295 224 T C -1.369 173.500 174.700 0.281 0.000 1.044 224 T CA -0.519 61.589 62.100 0.013 0.000 0.995 224 T CB 1.946 70.856 68.868 0.070 0.000 1.072 224 T HN 0.350 nan 8.240 nan 0.000 0.473 225 E N 2.466 122.878 120.200 0.354 0.000 2.248 225 E HA 0.691 5.041 4.350 0.000 0.000 0.272 225 E C -0.816 176.115 176.600 0.552 0.000 1.008 225 E CA -0.649 56.006 56.400 0.424 0.000 0.856 225 E CB 1.333 31.268 29.700 0.392 0.000 1.120 225 E HN 0.594 nan 8.360 nan 0.000 0.397 226 F N -1.718 118.434 119.950 0.337 0.000 2.944 226 F HA 0.426 4.953 4.527 0.000 0.000 0.324 226 F C -2.173 173.690 175.800 0.106 0.000 1.151 226 F CA -1.316 56.725 58.000 0.069 0.000 0.883 226 F CB 1.146 40.110 39.000 -0.059 0.000 1.341 226 F HN 0.564 nan 8.300 nan 0.000 0.456 227 W N 4.495 125.538 121.300 -0.429 0.000 2.604 227 W HA 0.363 5.023 4.660 0.000 0.000 0.302 227 W C -0.119 176.166 176.519 -0.390 0.000 1.013 227 W CA -0.871 56.175 57.345 -0.498 0.000 1.338 227 W CB 1.767 30.643 29.460 -0.973 0.000 1.233 227 W HN 0.894 nan 8.180 nan 0.000 0.390 228 L N 4.874 125.858 121.223 -0.398 0.000 2.030 228 L HA -0.017 4.323 4.340 0.000 0.000 0.222 228 L C 0.863 177.413 176.870 -0.533 0.000 1.082 228 L CA 3.187 57.799 54.840 -0.380 0.000 0.785 228 L CB -0.738 41.113 42.059 -0.346 0.000 0.895 228 L HN 0.635 nan 8.230 nan 0.000 0.439 229 G N -2.541 105.815 108.800 -0.740 0.000 2.326 229 G HA2 -0.091 3.869 3.960 0.000 0.000 0.299 229 G HA3 -0.091 3.869 3.960 0.000 0.000 0.299 229 G C -0.041 174.561 174.900 -0.497 0.000 1.643 229 G CA -0.015 44.805 45.100 -0.467 0.000 0.916 229 G HN 0.250 nan 8.290 nan 0.000 0.700 230 N N -0.066 118.388 118.700 -0.410 0.000 2.120 230 N HA -0.159 4.581 4.740 0.000 0.000 0.188 230 N C 1.964 176.965 175.510 -0.847 0.000 1.024 230 N CA 1.418 54.009 53.050 -0.766 0.000 0.852 230 N CB 0.118 37.833 38.487 -1.288 0.000 1.003 230 N HN 0.592 nan 8.380 nan 0.000 0.424 231 E N 1.874 121.737 120.200 -0.563 0.000 2.051 231 E HA -0.150 4.200 4.350 0.000 0.000 0.192 231 E C 1.526 178.033 176.600 -0.155 0.000 0.991 231 E CA 1.505 57.778 56.400 -0.213 0.000 0.799 231 E CB 0.094 29.772 29.700 -0.037 0.000 0.748 231 E HN 0.239 nan 8.360 nan 0.000 0.449 232 K N 0.169 120.382 120.400 -0.312 0.000 2.002 232 K HA -0.108 4.212 4.320 0.000 0.000 0.209 232 K C 2.360 178.841 176.600 -0.198 0.000 1.048 232 K CA 1.722 57.788 56.287 -0.370 0.000 0.930 232 K CB -0.441 31.510 32.500 -0.916 0.000 0.714 232 K HN 0.182 nan 8.250 nan 0.000 0.438 233 I N 0.977 121.391 120.570 -0.259 0.000 2.236 233 I HA -0.348 3.822 4.170 0.000 0.000 0.249 233 I C 2.694 178.791 176.117 -0.034 0.000 1.102 233 I CA 1.600 62.810 61.300 -0.151 0.000 1.365 233 I CB -0.459 37.434 38.000 -0.179 0.000 1.051 233 I HN 0.306 nan 8.210 nan 0.000 0.420 234 H N 1.341 120.328 119.070 -0.137 0.000 2.270 234 H HA -0.135 4.421 4.556 0.000 0.000 0.299 234 H C 2.132 177.470 175.328 0.016 0.000 1.077 234 H CA 1.828 57.859 56.048 -0.028 0.000 1.294 234 H CB -0.423 29.361 29.762 0.038 0.000 1.371 234 H HN 0.162 nan 8.280 nan 0.000 0.491 235 L N -0.501 120.626 121.223 -0.160 0.000 2.013 235 L HA -0.190 4.150 4.340 0.000 0.000 0.212 235 L C 2.576 179.400 176.870 -0.077 0.000 1.073 235 L CA 1.249 55.995 54.840 -0.156 0.000 0.753 235 L CB -0.616 41.452 42.059 0.015 0.000 0.890 235 L HN 0.310 nan 8.230 nan 0.000 0.432 236 L N -0.077 121.127 121.223 -0.031 0.000 1.989 236 L HA -0.216 4.124 4.340 0.000 0.000 0.211 236 L C 2.772 179.558 176.870 -0.141 0.000 1.071 236 L CA 2.712 57.509 54.840 -0.072 0.000 0.749 236 L CB -1.045 40.947 42.059 -0.112 0.000 0.890 236 L HN 0.504 nan 8.230 nan 0.000 0.431 237 T N -3.941 110.541 114.554 -0.119 0.000 2.904 237 T HA -0.014 4.336 4.350 0.000 0.000 0.267 237 T C 1.801 176.596 174.700 0.159 0.000 1.059 237 T CA 0.705 62.834 62.100 0.049 0.000 1.137 237 T CB -1.176 67.756 68.868 0.107 0.000 0.879 237 T HN 0.388 nan 8.240 nan 0.000 0.467 238 G N 0.421 109.223 108.800 0.003 0.000 2.848 238 G HA2 -0.004 3.956 3.960 0.000 0.000 0.208 238 G HA3 -0.004 3.956 3.960 0.000 0.000 0.208 238 G C 1.355 176.273 174.900 0.030 0.000 1.152 238 G CA 0.346 45.434 45.100 -0.019 0.000 0.789 238 G HN 0.627 nan 8.290 nan 0.000 0.531 239 Q N -1.098 118.761 119.800 0.099 0.000 2.163 239 Q HA 0.130 4.470 4.340 0.000 0.000 0.198 239 Q C 1.303 177.377 176.000 0.122 0.000 0.954 239 Q CA 0.717 56.586 55.803 0.111 0.000 0.851 239 Q CB 0.122 28.948 28.738 0.145 0.000 0.928 239 Q HN 0.521 nan 8.270 nan 0.000 0.459 240 Q N -1.708 118.211 119.800 0.198 0.000 2.983 240 Q HA 0.653 4.993 4.340 0.000 0.000 0.366 240 Q C -1.782 174.257 176.000 0.066 0.000 0.772 240 Q CA -0.531 55.291 55.803 0.030 0.000 0.857 240 Q CB 1.787 30.395 28.738 -0.217 0.000 1.286 240 Q HN 0.163 nan 8.270 nan 0.000 0.489 241 A N 0.742 123.507 122.820 -0.092 0.000 2.267 241 A HA 0.657 4.977 4.320 0.000 0.000 0.315 241 A C -1.761 175.717 177.584 -0.176 0.000 1.297 241 A CA -0.124 51.927 52.037 0.023 0.000 0.865 241 A CB 0.018 19.054 19.000 0.061 0.000 1.165 241 A HN 0.477 nan 8.150 nan 0.000 0.513 242 Y N 0.828 121.187 120.300 0.098 0.000 2.446 242 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 242 Y C 0.738 176.712 175.900 0.123 0.000 1.055 242 Y CA -0.503 57.655 58.100 0.097 0.000 1.101 242 Y CB 1.608 40.170 38.460 0.170 0.000 1.221 242 Y HN 0.702 nan 8.280 nan 0.000 0.460 243 R N 3.987 124.616 120.500 0.214 0.000 2.215 243 R HA 0.411 4.751 4.340 0.000 0.000 0.336 243 R C -1.463 175.007 176.300 0.284 0.000 0.996 243 R CA -0.808 55.406 56.100 0.191 0.000 0.847 243 R CB 0.406 30.755 30.300 0.082 0.000 1.127 243 R HN 0.744 nan 8.270 nan 0.000 0.465 244 L N 4.295 125.666 121.223 0.247 0.000 2.349 244 L HA 0.417 4.757 4.340 0.000 0.000 0.275 244 L C -0.562 176.379 176.870 0.119 0.000 1.115 244 L CA 0.155 55.026 54.840 0.052 0.000 0.820 244 L CB 0.942 42.781 42.059 -0.367 0.000 1.135 244 L HN 0.677 nan 8.230 nan 0.000 0.445 245 R N 5.173 125.701 120.500 0.047 0.000 2.599 245 R HA 0.703 5.043 4.340 0.000 0.000 0.295 245 R C -1.606 174.588 176.300 -0.177 0.000 0.963 245 R CA -0.640 55.423 56.100 -0.063 0.000 0.883 245 R CB 1.210 31.328 30.300 -0.305 0.000 1.171 245 R HN 0.810 nan 8.270 nan 0.000 0.450 246 I N 3.593 124.056 120.570 -0.177 0.000 2.389 246 I HA 0.287 4.457 4.170 0.000 0.000 0.288 246 I C -0.920 175.030 176.117 -0.278 0.000 0.999 246 I CA -0.848 60.279 61.300 -0.290 0.000 1.129 246 I CB 2.051 39.759 38.000 -0.486 0.000 1.288 246 I HN 0.479 nan 8.210 nan 0.000 0.444 247 D N 7.642 127.881 120.400 -0.268 0.000 2.414 247 D HA 0.416 5.056 4.640 0.000 0.000 0.232 247 D C -0.502 175.656 176.300 -0.236 0.000 1.070 247 D CA -0.370 53.499 54.000 -0.218 0.000 0.839 247 D CB 2.190 42.876 40.800 -0.191 0.000 1.079 247 D HN 0.083 nan 8.370 nan 0.000 0.521 248 L N 1.323 122.398 121.223 -0.247 0.000 2.358 248 L HA 0.615 4.955 4.340 0.000 0.000 0.268 248 L C 0.680 177.470 176.870 -0.132 0.000 1.032 248 L CA -0.414 54.312 54.840 -0.189 0.000 0.805 248 L CB 1.240 43.247 42.059 -0.086 0.000 1.253 248 L HN 0.213 nan 8.230 nan 0.000 0.452 249 T N 0.217 114.690 114.554 -0.135 0.000 3.109 249 T HA 0.363 4.713 4.350 0.000 0.000 0.311 249 T C -0.782 173.747 174.700 -0.286 0.000 1.011 249 T CA -0.867 61.090 62.100 -0.238 0.000 1.026 249 T CB 1.862 70.474 68.868 -0.426 0.000 1.047 249 T HN 0.667 nan 8.240 nan 0.000 0.448 250 D N 0.551 120.883 120.400 -0.113 0.000 2.387 250 D HA 0.250 4.890 4.640 0.000 0.000 0.251 250 D C 0.561 176.695 176.300 -0.277 0.000 1.141 250 D CA -0.867 53.004 54.000 -0.216 0.000 0.987 250 D CB 0.661 41.471 40.800 0.015 0.000 1.116 250 D HN 0.534 nan 8.370 nan 0.000 0.491 251 W N -0.925 120.336 121.300 -0.065 0.000 2.525 251 W HA 0.044 4.704 4.660 0.000 0.000 0.259 251 W C 1.806 178.330 176.519 0.007 0.000 1.253 251 W CA 0.386 57.708 57.345 -0.038 0.000 1.262 251 W CB -0.315 29.140 29.460 -0.009 0.000 1.122 251 W HN 0.611 nan 8.180 nan 0.000 0.607 252 E N 0.856 121.171 120.200 0.192 0.000 2.489 252 E HA -0.098 4.252 4.350 0.000 0.000 0.193 252 E C 0.272 176.912 176.600 0.068 0.000 1.057 252 E CA 0.367 56.843 56.400 0.127 0.000 0.866 252 E CB -0.390 29.376 29.700 0.110 0.000 0.916 252 E HN 0.142 nan 8.360 nan 0.000 0.500 253 N N 0.380 119.073 118.700 -0.011 0.000 2.806 253 N HA -0.126 4.614 4.740 0.000 0.000 0.248 253 N C -1.750 173.684 175.510 -0.128 0.000 1.081 253 N CA 1.035 54.017 53.050 -0.113 0.000 0.680 253 N CB -1.308 37.179 38.487 -0.000 0.000 0.941 253 N HN 0.023 nan 8.380 nan 0.000 0.554 254 T N 1.368 115.870 114.554 -0.086 0.000 2.824 254 T HA 0.372 4.722 4.350 0.000 0.000 0.280 254 T C -0.643 173.982 174.700 -0.126 0.000 0.995 254 T CA -0.329 61.814 62.100 0.071 0.000 1.009 254 T CB 0.715 69.796 68.868 0.355 0.000 0.955 254 T HN 0.294 nan 8.240 nan 0.000 0.452 255 H N 2.001 121.077 119.070 0.011 0.000 2.725 255 H HA 0.484 5.040 4.556 0.000 0.000 0.283 255 H C 0.281 175.482 175.328 -0.211 0.000 1.110 255 H CA -0.546 55.439 56.048 -0.104 0.000 1.289 255 H CB 0.508 30.219 29.762 -0.085 0.000 1.400 255 H HN 0.227 nan 8.280 nan 0.000 0.493 256 R N 1.753 122.018 120.500 -0.392 0.000 2.782 256 R HA 0.502 4.842 4.340 0.000 0.000 0.258 256 R C -0.977 175.172 176.300 -0.252 0.000 1.055 256 R CA -1.151 54.685 56.100 -0.439 0.000 1.065 256 R CB 1.730 31.418 30.300 -1.020 0.000 1.172 256 R HN 0.608 nan 8.270 nan 0.000 0.510 257 Y N -2.087 118.022 120.300 -0.317 0.000 2.615 257 Y HA 0.807 5.357 4.550 0.000 0.000 0.341 257 Y C -1.794 173.995 175.900 -0.186 0.000 1.089 257 Y CA -1.389 56.549 58.100 -0.269 0.000 1.049 257 Y CB 1.469 39.784 38.460 -0.241 0.000 1.296 257 Y HN 0.672 nan 8.280 nan 0.000 0.470 258 A N 1.841 124.501 122.820 -0.267 0.000 2.449 258 A HA 0.751 5.071 4.320 0.000 0.000 0.302 258 A C -1.928 175.539 177.584 -0.195 0.000 1.048 258 A CA -0.629 51.232 52.037 -0.293 0.000 0.708 258 A CB 1.423 20.494 19.000 0.119 0.000 1.274 258 A HN 0.746 nan 8.150 nan 0.000 0.410 259 D N -0.181 119.912 120.400 -0.512 0.000 2.575 259 D HA 0.664 5.304 4.640 0.000 0.000 0.236 259 D C -1.639 174.330 176.300 -0.552 0.000 1.075 259 D CA 0.344 54.183 54.000 -0.269 0.000 0.860 259 D CB 1.362 42.094 40.800 -0.114 0.000 1.475 259 D HN 0.393 nan 8.370 nan 0.000 0.474 260 Y N -0.269 120.002 120.300 -0.049 0.000 2.396 260 Y HA 0.547 5.097 4.550 0.000 0.000 0.332 260 Y C 0.709 176.699 175.900 0.149 0.000 1.034 260 Y CA -1.070 57.040 58.100 0.017 0.000 1.057 260 Y CB 2.335 40.765 38.460 -0.050 0.000 1.220 260 Y HN 0.424 nan 8.280 nan 0.000 0.440 261 G N 0.830 109.799 108.800 0.280 0.000 2.504 261 G HA2 0.329 4.289 3.960 0.000 0.000 0.288 261 G HA3 0.329 4.289 3.960 0.000 0.000 0.288 261 G C -0.205 174.900 174.900 0.341 0.000 1.182 261 G CA -0.339 44.877 45.100 0.192 0.000 0.894 261 G HN 0.979 nan 8.290 nan 0.000 0.521 262 H N -1.347 117.915 119.070 0.321 0.000 2.884 262 H HA -0.209 4.347 4.556 0.000 0.000 0.289 262 H C 0.464 176.066 175.328 0.456 0.000 1.142 262 H CA 1.043 57.306 56.048 0.359 0.000 1.158 262 H CB -1.554 28.421 29.762 0.356 0.000 1.325 262 H HN 0.455 nan 8.280 nan 0.000 0.366 263 F N 2.437 122.619 119.950 0.386 0.000 2.629 263 F HA 0.242 4.769 4.527 0.000 0.000 0.369 263 F C 0.799 176.798 175.800 0.332 0.000 1.125 263 F CA 1.182 59.393 58.000 0.351 0.000 1.330 263 F CB 0.496 39.647 39.000 0.252 0.000 1.071 263 F HN 0.355 nan 8.300 nan 0.000 0.595 264 K N 4.545 124.497 120.400 -0.747 0.000 2.809 264 K HA 0.626 4.946 4.320 0.000 0.000 0.293 264 K C -2.443 173.899 176.600 -0.430 0.000 1.061 264 K CA -1.070 54.993 56.287 -0.374 0.000 0.837 264 K CB 0.797 33.308 32.500 0.018 0.000 1.524 264 K HN 0.597 nan 8.250 nan 0.000 0.370 265 L N 1.507 122.689 121.223 -0.067 0.000 2.408 265 L HA 0.538 4.878 4.340 0.000 0.000 0.268 265 L C -0.254 176.759 176.870 0.239 0.000 0.986 265 L CA -1.103 53.798 54.840 0.101 0.000 0.820 265 L CB 2.430 44.611 42.059 0.203 0.000 1.303 265 L HN 0.995 nan 8.230 nan 0.000 0.411 266 T N -0.366 114.281 114.554 0.154 0.000 2.813 266 T HA 0.316 4.666 4.350 0.000 0.000 0.297 266 T C -2.400 172.171 174.700 -0.215 0.000 1.036 266 T CA -1.402 60.725 62.100 0.046 0.000 1.044 266 T CB 0.670 69.554 68.868 0.027 0.000 0.993 266 T HN 0.342 nan 8.240 nan 0.000 0.535 267 P HA 0.106 nan 4.420 nan 0.000 0.272 267 P C 0.704 177.757 177.300 -0.412 0.000 1.230 267 P CA -0.288 62.387 63.100 -0.708 0.000 0.788 267 P CB 0.671 32.214 31.700 -0.261 0.000 0.949 268 E N 1.304 121.184 120.200 -0.534 0.000 2.301 268 E HA -0.222 4.128 4.350 0.000 0.000 0.202 268 E C 1.455 177.895 176.600 -0.267 0.000 1.017 268 E CA 1.648 57.631 56.400 -0.695 0.000 0.831 268 E CB -0.251 29.256 29.700 -0.321 0.000 0.742 268 E HN 0.344 nan 8.360 nan 0.000 0.491 269 S N 0.667 116.270 115.700 -0.162 0.000 2.359 269 S HA -0.222 4.248 4.470 0.000 0.000 0.223 269 S C 1.359 175.907 174.600 -0.086 0.000 1.039 269 S CA 1.607 59.754 58.200 -0.088 0.000 1.042 269 S CB -0.277 62.893 63.200 -0.050 0.000 0.915 269 S HN 0.418 nan 8.310 nan 0.000 0.439 270 D N 1.332 121.681 120.400 -0.086 0.000 2.889 270 D HA 0.201 4.841 4.640 0.000 0.000 0.243 270 D C 0.038 176.327 176.300 -0.019 0.000 1.270 270 D CA -0.098 53.877 54.000 -0.041 0.000 0.838 270 D CB -0.386 40.404 40.800 -0.017 0.000 1.040 270 D HN 0.003 nan 8.370 nan 0.000 0.480 271 E N -0.428 119.735 120.200 -0.061 0.000 3.611 271 E HA -0.315 4.035 4.350 0.000 0.000 0.238 271 E C -0.655 175.936 176.600 -0.016 0.000 1.468 271 E CA 0.880 57.312 56.400 0.055 0.000 2.235 271 E CB -1.117 28.690 29.700 0.178 0.000 2.090 271 E HN 0.393 nan 8.360 nan 0.000 0.483 272 Y N 0.576 121.122 120.300 0.409 0.000 2.638 272 Y HA 0.271 4.821 4.550 0.000 0.000 0.367 272 Y C 1.054 177.236 175.900 0.470 0.000 1.001 272 Y CA -0.310 57.950 58.100 0.267 0.000 1.133 272 Y CB 0.473 38.959 38.460 0.043 0.000 1.199 272 Y HN 0.172 nan 8.280 nan 0.000 0.642 273 R N 1.416 122.183 120.500 0.446 0.000 2.640 273 R HA 0.113 4.453 4.340 0.000 0.000 0.270 273 R C -0.396 176.051 176.300 0.245 0.000 1.024 273 R CA -0.313 56.014 56.100 0.377 0.000 1.085 273 R CB 0.447 30.862 30.300 0.192 0.000 0.963 273 R HN 0.477 nan 8.270 nan 0.000 0.426 274 L N 4.894 126.098 121.223 -0.031 0.000 2.395 274 L HA 0.481 4.821 4.340 0.000 0.000 0.269 274 L C -1.063 175.667 176.870 -0.233 0.000 1.133 274 L CA 0.251 54.767 54.840 -0.539 0.000 0.812 274 L CB 0.907 42.259 42.059 -1.180 0.000 1.125 274 L HN 0.614 nan 8.230 nan 0.000 0.452 275 F N 4.960 124.634 119.950 -0.460 0.000 2.672 275 F HA 0.588 5.115 4.527 0.000 0.000 0.311 275 F C -1.826 173.868 175.800 -0.177 0.000 1.113 275 F CA -0.615 57.171 58.000 -0.357 0.000 0.996 275 F CB 1.058 39.923 39.000 -0.225 0.000 1.286 275 F HN 0.591 nan 8.300 nan 0.000 0.441 276 Y N 1.303 121.061 120.300 -0.903 0.000 2.677 276 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 276 Y C 0.091 175.616 175.900 -0.624 0.000 1.196 276 Y CA -0.533 57.344 58.100 -0.373 0.000 1.059 276 Y CB 0.573 39.098 38.460 0.109 0.000 1.315 276 Y HN 0.442 nan 8.280 nan 0.000 0.455 277 S N 1.402 117.165 115.700 0.106 0.000 2.348 277 S HA 0.238 4.708 4.470 0.000 0.000 0.219 277 S C 0.399 175.130 174.600 0.218 0.000 1.033 277 S CA 1.308 59.558 58.200 0.082 0.000 0.974 277 S CB -0.109 63.291 63.200 0.334 0.000 0.868 277 S HN 0.862 nan 8.310 nan 0.000 0.459 278 M N -1.832 118.034 119.600 0.443 0.000 3.012 278 M HA 0.464 4.944 4.480 0.000 0.000 0.272 278 M C -1.820 174.657 176.300 0.294 0.000 1.187 278 M CA -1.047 54.507 55.300 0.424 0.000 0.813 278 M CB 1.105 33.855 32.600 0.250 0.000 1.626 278 M HN -0.020 nan 8.290 nan 0.000 0.507 279 Y N 2.543 122.845 120.300 0.002 0.000 2.584 279 Y HA 0.295 4.845 4.550 0.000 0.000 0.351 279 Y C 0.343 176.121 175.900 -0.203 0.000 1.030 279 Y CA -0.256 57.600 58.100 -0.407 0.000 1.332 279 Y CB 0.585 38.870 38.460 -0.291 0.000 1.148 279 Y HN 0.642 nan 8.280 nan 0.000 0.528 280 L N 4.090 125.103 121.223 -0.350 0.000 2.141 280 L HA -0.017 4.323 4.340 0.000 0.000 0.209 280 L C 0.501 177.271 176.870 -0.166 0.000 1.094 280 L CA 1.787 56.531 54.840 -0.160 0.000 0.763 280 L CB -0.989 41.008 42.059 -0.104 0.000 0.908 280 L HN 0.811 nan 8.230 nan 0.000 0.437 281 D N -3.021 117.086 120.400 -0.489 0.000 2.926 281 D HA 0.414 5.054 4.640 0.000 0.000 0.321 281 D C -0.939 174.991 176.300 -0.618 0.000 1.325 281 D CA 0.475 54.319 54.000 -0.259 0.000 0.735 281 D CB 0.482 41.260 40.800 -0.037 0.000 1.291 281 D HN 0.165 nan 8.370 nan 0.000 0.445 282 G N 0.502 109.052 108.800 -0.417 0.000 2.801 282 G HA2 0.277 4.237 3.960 0.000 0.000 0.648 282 G HA3 0.277 4.237 3.960 0.000 0.000 0.648 282 G C -0.615 174.042 174.900 -0.405 0.000 1.415 282 G CA 0.055 44.595 45.100 -0.934 0.000 0.887 282 G HN 0.698 nan 8.290 nan 0.000 0.627 283 D N 0.367 120.451 120.400 -0.527 0.000 2.538 283 D HA 0.377 5.017 4.640 0.000 0.000 0.234 283 D C 1.301 177.441 176.300 -0.267 0.000 1.191 283 D CA 0.502 54.364 54.000 -0.230 0.000 0.828 283 D CB 0.733 41.451 40.800 -0.136 0.000 0.981 283 D HN 0.862 nan 8.370 nan 0.000 0.490 284 A N -0.100 122.595 122.820 -0.209 0.000 2.358 284 A HA 0.583 4.903 4.320 0.000 0.000 0.223 284 A C 1.135 178.855 177.584 0.226 0.000 1.218 284 A CA 0.380 52.354 52.037 -0.104 0.000 0.942 284 A CB 0.323 19.249 19.000 -0.124 0.000 1.005 284 A HN 0.569 nan 8.150 nan 0.000 0.514 285 G N 0.220 109.139 108.800 0.199 0.000 2.879 285 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 285 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 285 G C -0.493 174.475 174.900 0.113 0.000 1.115 285 G CA -0.177 44.963 45.100 0.067 0.000 0.770 285 G HN 0.505 nan 8.290 nan 0.000 0.601 286 N N 1.407 119.927 118.700 -0.300 0.000 2.819 286 N HA 0.316 5.056 4.740 0.000 0.000 0.284 286 N C 1.550 176.992 175.510 -0.113 0.000 1.196 286 N CA 0.678 53.663 53.050 -0.108 0.000 1.114 286 N CB 0.370 38.561 38.487 -0.494 0.000 1.437 286 N HN 1.043 nan 8.380 nan 0.000 0.518 287 A N 2.780 125.269 122.820 -0.551 0.000 2.168 287 A HA -0.008 4.312 4.320 0.000 0.000 0.215 287 A C 1.353 178.766 177.584 -0.284 0.000 1.152 287 A CA 0.438 51.947 52.037 -0.881 0.000 0.716 287 A CB -0.312 17.341 19.000 -2.244 0.000 0.794 287 A HN 0.504 nan 8.150 nan 0.000 0.465 288 F N 0.417 120.353 119.950 -0.023 0.000 2.187 288 F HA -0.023 4.504 4.527 0.000 0.000 0.295 288 F C 1.723 177.746 175.800 0.371 0.000 1.091 288 F CA 0.690 58.826 58.000 0.227 0.000 1.308 288 F CB -0.401 38.586 39.000 -0.022 0.000 1.030 288 F HN 0.251 nan 8.300 nan 0.000 0.487 289 D N -0.233 120.484 120.400 0.530 0.000 2.371 289 D HA 0.189 4.829 4.640 0.000 0.000 0.221 289 D C 1.213 177.661 176.300 0.246 0.000 0.986 289 D CA 1.174 55.401 54.000 0.377 0.000 0.899 289 D CB 0.114 41.101 40.800 0.312 0.000 0.902 289 D HN 0.322 nan 8.370 nan 0.000 0.530 290 G N 0.369 109.311 108.800 0.236 0.000 2.459 290 G HA2 0.030 3.990 3.960 0.000 0.000 0.685 290 G HA3 0.030 3.990 3.960 0.000 0.000 0.685 290 G C -1.666 173.301 174.900 0.111 0.000 1.303 290 G CA -0.943 44.253 45.100 0.159 0.000 0.907 290 G HN 0.079 nan 8.290 nan 0.000 0.632 291 F N 1.036 120.870 119.950 -0.195 0.000 2.588 291 F HA 0.578 5.105 4.527 0.000 0.000 0.318 291 F C -0.589 174.826 175.800 -0.642 0.000 1.155 291 F CA -0.961 56.793 58.000 -0.409 0.000 0.967 291 F CB 2.121 40.808 39.000 -0.522 0.000 1.236 291 F HN 0.654 nan 8.300 nan 0.000 0.455 292 D N 3.945 123.629 120.400 -1.194 0.000 2.390 292 D HA 0.148 4.788 4.640 0.000 0.000 0.249 292 D C 0.081 175.702 176.300 -1.132 0.000 1.144 292 D CA 0.518 53.981 54.000 -0.895 0.000 0.880 292 D CB 0.554 41.003 40.800 -0.584 0.000 1.182 292 D HN 0.407 nan 8.370 nan 0.000 0.451 293 F N 0.947 120.744 119.950 -0.255 0.000 2.712 293 F HA 0.265 4.792 4.527 0.000 0.000 0.297 293 F C 2.234 178.001 175.800 -0.054 0.000 1.114 293 F CA 0.331 58.283 58.000 -0.080 0.000 1.305 293 F CB 0.242 39.275 39.000 0.054 0.000 1.086 293 F HN 0.629 nan 8.300 nan 0.000 0.599 294 G N 0.390 109.229 108.800 0.066 0.000 2.199 294 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 294 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 294 G C 0.833 175.768 174.900 0.059 0.000 0.982 294 G CA 0.762 45.880 45.100 0.031 0.000 0.632 294 G HN 0.341 nan 8.290 nan 0.000 0.529 295 D N 0.292 120.761 120.400 0.115 0.000 2.194 295 D HA 0.326 4.966 4.640 0.000 0.000 0.204 295 D C 0.938 177.265 176.300 0.045 0.000 0.964 295 D CA 1.424 55.476 54.000 0.086 0.000 0.846 295 D CB 0.203 41.068 40.800 0.108 0.000 0.962 295 D HN 0.538 nan 8.370 nan 0.000 0.490 296 D N -3.021 117.393 120.400 0.025 0.000 2.592 296 D HA 0.264 4.904 4.640 0.000 0.000 0.263 296 D C -1.983 174.263 176.300 -0.091 0.000 1.132 296 D CA -1.610 52.362 54.000 -0.047 0.000 0.996 296 D CB 1.898 42.638 40.800 -0.099 0.000 1.442 296 D HN -0.325 nan 8.370 nan 0.000 0.486 297 P HA 0.050 nan 4.420 nan 0.000 0.221 297 P C -0.507 176.696 177.300 -0.162 0.000 1.155 297 P CA 0.855 63.878 63.100 -0.128 0.000 0.812 297 P CB 0.327 31.959 31.700 -0.113 0.000 0.801 298 Q N -0.573 119.051 119.800 -0.294 0.000 2.404 298 Q HA 0.147 4.487 4.340 0.000 0.000 0.368 298 Q C 0.491 176.375 176.000 -0.192 0.000 0.939 298 Q CA -0.011 55.642 55.803 -0.251 0.000 1.099 298 Q CB -0.403 28.159 28.738 -0.295 0.000 1.284 298 Q HN 0.099 nan 8.270 nan 0.000 0.421 299 D N 1.197 121.549 120.400 -0.080 0.000 2.077 299 D HA -0.172 4.468 4.640 0.000 0.000 0.196 299 D C 1.331 177.693 176.300 0.104 0.000 0.986 299 D CA 1.062 55.110 54.000 0.079 0.000 0.829 299 D CB 0.272 41.108 40.800 0.060 0.000 0.983 299 D HN 0.285 nan 8.370 nan 0.000 0.453 300 K N -0.462 119.944 120.400 0.010 0.000 2.360 300 K HA -0.147 4.173 4.320 0.000 0.000 0.201 300 K C 1.723 178.428 176.600 0.175 0.000 1.046 300 K CA 0.498 56.809 56.287 0.040 0.000 0.940 300 K CB -0.027 32.468 32.500 -0.009 0.000 0.748 300 K HN 0.070 nan 8.250 nan 0.000 0.465 301 F N -0.849 119.156 119.950 0.092 0.000 2.505 301 F HA 0.034 4.561 4.527 0.000 0.000 0.289 301 F C 1.074 177.053 175.800 0.299 0.000 1.101 301 F CA 0.284 58.383 58.000 0.165 0.000 1.446 301 F CB 0.207 39.301 39.000 0.157 0.000 1.123 301 F HN -0.061 nan 8.300 nan 0.000 0.564 302 Y N 0.674 120.993 120.300 0.030 0.000 2.529 302 Y HA 0.090 4.640 4.550 0.000 0.000 0.290 302 Y C 1.779 177.646 175.900 -0.055 0.000 1.177 302 Y CA 0.784 58.863 58.100 -0.035 0.000 1.305 302 Y CB -0.939 37.590 38.460 0.115 0.000 1.047 302 Y HN 0.201 nan 8.280 nan 0.000 0.522 303 T N -4.955 109.669 114.554 0.117 0.000 3.337 303 T HA 0.131 4.481 4.350 0.000 0.000 0.299 303 T C 0.265 174.950 174.700 -0.025 0.000 0.998 303 T CA -0.291 61.843 62.100 0.058 0.000 0.948 303 T CB -0.320 68.713 68.868 0.275 0.000 1.170 303 T HN -0.013 nan 8.240 nan 0.000 0.508 304 T N 1.004 115.519 114.554 -0.065 0.000 2.743 304 T HA 0.333 4.683 4.350 0.000 0.000 0.293 304 T C 0.651 175.328 174.700 -0.038 0.000 0.945 304 T CA -0.166 61.955 62.100 0.036 0.000 1.030 304 T CB 0.561 69.450 68.868 0.034 0.000 0.912 304 T HN 0.416 nan 8.240 nan 0.000 0.483 305 H N 3.370 122.562 119.070 0.204 0.000 2.465 305 H HA 0.286 4.842 4.556 0.000 0.000 0.289 305 H C 0.747 176.055 175.328 -0.034 0.000 1.022 305 H CA -0.133 55.999 56.048 0.140 0.000 1.340 305 H CB 0.030 29.917 29.762 0.207 0.000 1.437 305 H HN 0.382 nan 8.280 nan 0.000 0.539 306 L N 1.059 122.341 121.223 0.099 0.000 2.593 306 L HA 0.072 4.412 4.340 0.000 0.000 0.287 306 L C 1.442 178.238 176.870 -0.124 0.000 1.243 306 L CA 1.391 56.128 54.840 -0.171 0.000 0.890 306 L CB -0.138 41.748 42.059 -0.288 0.000 1.134 306 L HN 0.600 nan 8.230 nan 0.000 0.502 307 G N 3.297 112.010 108.800 -0.146 0.000 2.245 307 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 307 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 307 G C 0.519 175.443 174.900 0.040 0.000 0.985 307 G CA 0.407 45.493 45.100 -0.022 0.000 0.625 307 G HN 0.583 nan 8.290 nan 0.000 0.536 308 M N 0.628 120.262 119.600 0.057 0.000 2.239 308 M HA 0.405 4.885 4.480 0.000 0.000 0.348 308 M C 0.914 177.400 176.300 0.309 0.000 1.239 308 M CA -0.383 55.010 55.300 0.154 0.000 1.114 308 M CB 0.313 33.035 32.600 0.203 0.000 1.641 308 M HN 0.091 nan 8.290 nan 0.000 0.453 309 L N 2.563 123.945 121.223 0.264 0.000 2.475 309 L HA 0.302 4.642 4.340 0.000 0.000 0.253 309 L C -0.186 176.927 176.870 0.403 0.000 1.198 309 L CA 0.189 55.229 54.840 0.334 0.000 0.814 309 L CB -0.140 42.034 42.059 0.191 0.000 1.134 309 L HN 0.447 nan 8.230 nan 0.000 0.478 310 F N 0.092 120.200 119.950 0.263 0.000 2.404 310 F HA 0.479 5.006 4.527 0.000 0.000 0.345 310 F C 0.207 176.127 175.800 0.200 0.000 1.110 310 F CA 0.211 58.225 58.000 0.023 0.000 1.130 310 F CB 0.954 39.940 39.000 -0.023 0.000 1.129 310 F HN 0.376 nan 8.300 nan 0.000 0.500 311 S N 2.354 117.771 115.700 -0.471 0.000 2.568 311 S HA 0.731 5.201 4.470 0.000 0.000 0.293 311 S C -0.585 173.802 174.600 -0.355 0.000 1.089 311 S CA -0.707 57.375 58.200 -0.196 0.000 0.945 311 S CB 1.952 65.057 63.200 -0.158 0.000 1.077 311 S HN 0.779 nan 8.310 nan 0.000 0.485 312 T N -1.133 113.389 114.554 -0.054 0.000 2.883 312 T HA 0.547 4.897 4.350 0.000 0.000 0.296 312 T C -2.626 172.069 174.700 -0.009 0.000 1.117 312 T CA -2.122 59.948 62.100 -0.050 0.000 1.006 312 T CB 1.241 70.220 68.868 0.185 0.000 1.191 312 T HN 0.138 nan 8.240 nan 0.000 0.508 313 P HA -0.212 nan 4.420 nan 0.000 0.219 313 P C 1.095 178.402 177.300 0.011 0.000 1.153 313 P CA 1.569 64.667 63.100 -0.004 0.000 0.865 313 P CB 0.127 31.838 31.700 0.017 0.000 0.788 314 E N -1.167 119.058 120.200 0.043 0.000 2.499 314 E HA 0.057 4.407 4.350 0.000 0.000 0.199 314 E C 0.184 176.786 176.600 0.002 0.000 1.016 314 E CA -0.072 56.346 56.400 0.029 0.000 0.933 314 E CB -0.008 29.721 29.700 0.048 0.000 1.050 314 E HN 0.116 nan 8.360 nan 0.000 0.462 315 R N 1.336 121.832 120.500 -0.007 0.000 2.797 315 R HA 0.115 4.455 4.340 0.000 0.000 0.274 315 R C -1.373 174.883 176.300 -0.073 0.000 1.652 315 R CA -0.338 55.715 56.100 -0.078 0.000 1.175 315 R CB 0.436 30.644 30.300 -0.152 0.000 1.283 315 R HN -0.088 nan 8.270 nan 0.000 0.513 316 D N 2.126 122.485 120.400 -0.068 0.000 2.338 316 D HA 0.061 4.701 4.640 0.000 0.000 0.255 316 D C -0.371 175.894 176.300 -0.058 0.000 1.237 316 D CA 0.371 54.337 54.000 -0.055 0.000 0.883 316 D CB 0.729 41.511 40.800 -0.031 0.000 1.087 316 D HN 0.641 nan 8.370 nan 0.000 0.485 317 N N 2.714 121.385 118.700 -0.049 0.000 2.241 317 N HA 0.041 4.781 4.740 0.000 0.000 0.238 317 N C -0.777 174.730 175.510 -0.006 0.000 1.244 317 N CA -0.555 52.477 53.050 -0.030 0.000 0.880 317 N CB 0.684 39.162 38.487 -0.015 0.000 1.179 317 N HN 0.476 nan 8.380 nan 0.000 0.513 318 D N -0.243 120.148 120.400 -0.016 0.000 2.451 318 D HA 0.153 4.793 4.640 0.000 0.000 0.259 318 D C 0.030 176.330 176.300 0.001 0.000 1.201 318 D CA -0.284 53.709 54.000 -0.011 0.000 1.028 318 D CB 0.687 41.463 40.800 -0.041 0.000 1.095 318 D HN -0.294 nan 8.370 nan 0.000 0.539 319 K N 0.270 120.659 120.400 -0.017 0.000 2.778 319 K HA 0.218 4.538 4.320 0.000 0.000 0.238 319 K C -1.276 175.318 176.600 -0.009 0.000 1.233 319 K CA -0.551 55.716 56.287 -0.033 0.000 1.195 319 K CB -0.677 31.770 32.500 -0.088 0.000 1.743 319 K HN 0.541 nan 8.250 nan 0.000 0.418 320 Y N 1.230 121.454 120.300 -0.127 0.000 2.390 320 Y HA 0.020 4.570 4.550 0.000 0.000 0.324 320 Y C 1.130 176.983 175.900 -0.078 0.000 1.151 320 Y CA -1.032 56.991 58.100 -0.129 0.000 1.053 320 Y CB 1.258 39.632 38.460 -0.143 0.000 1.277 320 Y HN 0.312 nan 8.280 nan 0.000 0.432 321 E N 2.582 122.663 120.200 -0.198 0.000 2.164 321 E HA -0.165 4.185 4.350 0.000 0.000 0.206 321 E C 0.777 177.436 176.600 0.099 0.000 1.032 321 E CA 1.649 57.993 56.400 -0.094 0.000 0.832 321 E CB -0.436 29.143 29.700 -0.202 0.000 0.742 321 E HN 0.712 nan 8.360 nan 0.000 0.460 322 G N 0.185 109.222 108.800 0.395 0.000 2.583 322 G HA2 0.294 4.254 3.960 0.000 0.000 0.280 322 G HA3 0.294 4.254 3.960 0.000 0.000 0.280 322 G C -0.948 174.100 174.900 0.246 0.000 1.376 322 G CA -0.103 45.235 45.100 0.397 0.000 1.043 322 G HN 0.154 nan 8.290 nan 0.000 0.538 323 S N -1.311 114.413 115.700 0.041 0.000 2.528 323 S HA 0.247 4.717 4.470 0.000 0.000 0.303 323 S C 1.098 175.557 174.600 -0.235 0.000 1.123 323 S CA -0.823 57.328 58.200 -0.080 0.000 1.138 323 S CB -0.179 62.992 63.200 -0.049 0.000 0.984 323 S HN 0.528 nan 8.310 nan 0.000 0.474 324 c N 3.510 121.889 118.600 -0.368 0.000 2.419 324 c HA -0.055 4.515 4.570 0.000 0.000 0.281 324 c C 2.832 176.753 174.090 -0.283 0.000 1.336 324 c CA 1.086 57.150 56.329 -0.442 0.000 1.770 324 c CB -1.588 40.649 42.510 -0.455 0.000 1.929 324 c HN 0.957 nan 8.230 nan 0.000 0.509 325 A N 0.308 123.003 122.820 -0.210 0.000 1.898 325 A HA -0.227 4.093 4.320 0.000 0.000 0.216 325 A C 2.145 179.645 177.584 -0.139 0.000 1.181 325 A CA 1.865 53.803 52.037 -0.165 0.000 0.620 325 A CB -0.596 18.309 19.000 -0.157 0.000 0.819 325 A HN 0.708 nan 8.150 nan 0.000 0.442 326 E N -0.625 119.494 120.200 -0.136 0.000 2.216 326 E HA -0.165 4.185 4.350 0.000 0.000 0.192 326 E C 2.076 178.561 176.600 -0.191 0.000 0.988 326 E CA 0.786 57.119 56.400 -0.111 0.000 0.834 326 E CB -0.109 29.554 29.700 -0.062 0.000 0.772 326 E HN 0.750 nan 8.360 nan 0.000 0.479 327 Q N 0.260 119.875 119.800 -0.309 0.000 2.016 327 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 327 Q C 1.615 177.197 176.000 -0.696 0.000 0.978 327 Q CA 1.513 56.929 55.803 -0.645 0.000 0.833 327 Q CB 0.110 28.442 28.738 -0.678 0.000 0.895 327 Q HN 0.325 nan 8.270 nan 0.000 0.427 328 D N -0.736 119.431 120.400 -0.388 0.000 2.317 328 D HA 0.008 4.648 4.640 0.000 0.000 0.211 328 D C 0.457 176.688 176.300 -0.115 0.000 0.966 328 D CA 0.976 54.861 54.000 -0.191 0.000 0.876 328 D CB 0.164 40.988 40.800 0.040 0.000 0.927 328 D HN 0.406 nan 8.370 nan 0.000 0.519 329 G N 1.664 110.393 108.800 -0.118 0.000 2.392 329 G HA2 -0.132 3.828 3.960 0.000 0.000 0.290 329 G HA3 -0.132 3.828 3.960 0.000 0.000 0.290 329 G C -0.187 174.712 174.900 -0.001 0.000 1.032 329 G CA 0.542 45.609 45.100 -0.056 0.000 1.269 329 G HN 0.587 nan 8.290 nan 0.000 0.511 330 S N -1.246 114.462 115.700 0.014 0.000 2.574 330 S HA 0.594 5.064 4.470 0.000 0.000 0.331 330 S C 0.296 174.859 174.600 -0.063 0.000 0.901 330 S CA 0.282 58.524 58.200 0.070 0.000 0.834 330 S CB 0.545 63.781 63.200 0.060 0.000 1.102 330 S HN 2.044 nan 8.310 nan 0.000 0.473 331 G N 3.000 111.584 108.800 -0.360 0.000 2.368 331 G HA2 0.366 4.326 3.960 0.000 0.000 0.233 331 G HA3 0.366 4.326 3.960 0.000 0.000 0.233 331 G C -0.291 174.083 174.900 -0.876 0.000 1.267 331 G CA 0.289 44.862 45.100 -0.877 0.000 0.873 331 G HN 1.252 nan 8.290 nan 0.000 0.539 332 W N 2.019 122.329 121.300 -1.650 0.000 3.027 332 W HA 0.182 4.842 4.660 0.000 0.000 0.363 332 W C -1.477 174.374 176.519 -1.114 0.000 1.029 332 W CA -1.419 55.158 57.345 -1.280 0.000 1.062 332 W CB 0.442 29.741 29.460 -0.268 0.000 1.483 332 W HN 0.507 nan 8.180 nan 0.000 0.553 333 W N 5.154 126.160 121.300 -0.490 0.000 2.351 333 W HA 0.221 4.881 4.660 0.000 0.000 0.421 333 W C 0.054 176.707 176.519 0.223 0.000 1.000 333 W CA -0.162 57.130 57.345 -0.088 0.000 1.610 333 W CB -0.221 29.201 29.460 -0.063 0.000 1.700 333 W HN -0.138 nan 8.180 nan 0.000 0.351 334 M N 2.022 121.739 119.600 0.195 0.000 2.277 334 M HA 0.114 4.594 4.480 0.000 0.000 0.350 334 M C 0.560 176.884 176.300 0.040 0.000 1.180 334 M CA -0.117 55.255 55.300 0.119 0.000 1.103 334 M CB 1.221 33.795 32.600 -0.042 0.000 1.577 334 M HN 0.297 nan 8.290 nan 0.000 0.459 335 N N 1.523 120.198 118.700 -0.041 0.000 2.297 335 N HA 0.277 5.017 4.740 0.000 0.000 0.173 335 N C 0.006 175.433 175.510 -0.140 0.000 1.566 335 N CA -0.203 52.778 53.050 -0.115 0.000 1.092 335 N CB 0.839 39.209 38.487 -0.195 0.000 1.459 335 N HN 0.397 nan 8.380 nan 0.000 0.310 336 R N 0.608 120.990 120.500 -0.196 0.000 3.732 336 R HA 0.295 4.635 4.340 0.000 0.000 0.258 336 R C -0.301 175.922 176.300 -0.127 0.000 1.661 336 R CA 0.033 56.033 56.100 -0.168 0.000 1.424 336 R CB -1.931 28.097 30.300 -0.453 0.000 1.308 336 R HN 0.606 nan 8.270 nan 0.000 0.634 337 c N -1.691 116.777 118.600 -0.220 0.000 2.764 337 c HA -0.228 4.342 4.570 0.000 0.000 0.155 337 c C -0.547 173.408 174.090 -0.225 0.000 1.151 337 c CA 0.861 56.972 56.329 -0.363 0.000 1.121 337 c CB -1.178 40.976 42.510 -0.592 0.000 3.217 337 c HN 0.857 nan 8.230 nan 0.000 0.995 338 H N -1.369 117.666 119.070 -0.058 0.000 3.024 338 H HA 0.684 5.240 4.556 0.000 0.000 0.324 338 H C -0.392 175.086 175.328 0.250 0.000 1.347 338 H CA 0.100 56.202 56.048 0.090 0.000 1.182 338 H CB 0.895 30.717 29.762 0.100 0.000 1.889 338 H HN 1.150 nan 8.280 nan 0.000 0.528 339 A N 0.999 124.236 122.820 0.694 0.000 2.312 339 A HA 0.626 4.946 4.320 0.000 0.000 0.215 339 A C 0.796 178.533 177.584 0.255 0.000 1.256 339 A CA 0.465 52.809 52.037 0.512 0.000 0.966 339 A CB 0.171 19.394 19.000 0.372 0.000 1.053 339 A HN 1.186 nan 8.150 nan 0.000 0.510 340 G N -0.572 108.469 108.800 0.403 0.000 2.753 340 G HA2 0.514 4.474 3.960 0.000 0.000 0.282 340 G HA3 0.514 4.474 3.960 0.000 0.000 0.282 340 G C -1.467 173.549 174.900 0.193 0.000 1.512 340 G CA -0.150 45.084 45.100 0.224 0.000 1.076 340 G HN 0.318 nan 8.290 nan 0.000 0.545 341 H N 3.744 122.638 119.070 -0.293 0.000 2.991 341 H HA 0.278 4.834 4.556 0.000 0.000 0.304 341 H C 0.163 174.968 175.328 -0.872 0.000 1.040 341 H CA -0.751 54.662 56.048 -1.059 0.000 1.410 341 H CB 1.418 30.505 29.762 -1.124 0.000 1.529 341 H HN 0.349 nan 8.280 nan 0.000 0.509 342 L N 3.269 123.814 121.223 -1.131 0.000 2.585 342 L HA 0.102 4.442 4.340 0.000 0.000 0.226 342 L C 0.900 177.421 176.870 -0.581 0.000 1.113 342 L CA 0.124 54.638 54.840 -0.543 0.000 0.876 342 L CB 0.026 42.056 42.059 -0.048 0.000 1.072 342 L HN 0.511 nan 8.230 nan 0.000 0.468 343 N N 0.441 118.632 118.700 -0.849 0.000 2.230 343 N HA 0.104 4.844 4.740 0.000 0.000 0.202 343 N C 0.866 175.901 175.510 -0.791 0.000 1.119 343 N CA 0.099 52.786 53.050 -0.606 0.000 0.851 343 N CB 0.511 38.972 38.487 -0.044 0.000 0.990 343 N HN 0.162 nan 8.380 nan 0.000 0.497 344 G N 0.410 108.529 108.800 -1.136 0.000 2.667 344 G HA2 0.047 4.007 3.960 0.000 0.000 0.250 344 G HA3 0.047 4.007 3.960 0.000 0.000 0.250 344 G C 0.111 174.724 174.900 -0.478 0.000 1.212 344 G CA -0.417 44.189 45.100 -0.823 0.000 0.874 344 G HN 0.062 nan 8.290 nan 0.000 0.561 345 K N -0.274 119.892 120.400 -0.390 0.000 2.448 345 K HA -0.030 4.290 4.320 0.000 0.000 0.278 345 K C -0.877 175.398 176.600 -0.542 0.000 1.009 345 K CA 0.076 56.109 56.287 -0.424 0.000 0.995 345 K CB 0.845 33.029 32.500 -0.526 0.000 0.917 345 K HN 0.477 nan 8.250 nan 0.000 0.481 346 Y N 3.833 123.858 120.300 -0.459 0.000 2.613 346 Y HA 0.041 4.591 4.550 0.000 0.000 0.354 346 Y C -0.897 174.833 175.900 -0.284 0.000 1.063 346 Y CA -0.300 57.591 58.100 -0.348 0.000 1.384 346 Y CB -0.137 38.174 38.460 -0.247 0.000 1.199 346 Y HN 0.342 nan 8.280 nan 0.000 0.517 347 Y N 5.720 125.883 120.300 -0.227 0.000 2.365 347 Y HA 0.212 4.762 4.550 0.000 0.000 0.340 347 Y C -0.061 175.752 175.900 -0.146 0.000 1.016 347 Y CA -0.606 57.448 58.100 -0.077 0.000 1.196 347 Y CB 0.009 38.353 38.460 -0.194 0.000 1.167 347 Y HN 0.418 nan 8.280 nan 0.000 0.509 348 F N 1.399 121.342 119.950 -0.012 0.000 2.472 348 F HA 0.447 4.974 4.527 0.000 0.000 0.312 348 F C 1.249 176.594 175.800 -0.760 0.000 1.256 348 F CA 0.246 58.104 58.000 -0.237 0.000 1.275 348 F CB -0.149 38.863 39.000 0.021 0.000 1.228 348 F HN 0.682 nan 8.300 nan 0.000 0.567 349 G N -0.015 108.153 108.800 -1.054 0.000 2.888 349 G HA2 0.064 4.024 3.960 0.000 0.000 0.441 349 G HA3 0.064 4.024 3.960 0.000 0.000 0.441 349 G C 0.735 174.809 174.900 -1.377 0.000 1.461 349 G CA -0.448 44.106 45.100 -0.909 0.000 0.897 349 G HN 1.228 nan 8.290 nan 0.000 0.547 350 G N 0.908 109.304 108.800 -0.674 0.000 2.955 350 G HA2 0.060 4.020 3.960 0.000 0.000 0.210 350 G HA3 0.060 4.020 3.960 0.000 0.000 0.210 350 G C 0.745 175.567 174.900 -0.129 0.000 1.364 350 G CA 1.805 46.724 45.100 -0.302 0.000 0.788 350 G HN 2.017 nan 8.290 nan 0.000 0.715 351 N N -0.782 117.976 118.700 0.097 0.000 2.249 351 N HA 0.345 5.085 4.740 0.000 0.000 0.296 351 N C -0.704 174.901 175.510 0.157 0.000 1.051 351 N CA -0.859 52.358 53.050 0.279 0.000 0.815 351 N CB 1.581 40.360 38.487 0.486 0.000 1.487 351 N HN 0.458 nan 8.380 nan 0.000 0.475 352 Y N 0.402 120.663 120.300 -0.065 0.000 2.296 352 Y HA 0.612 5.162 4.550 0.000 0.000 0.343 352 Y C -0.020 175.868 175.900 -0.021 0.000 1.292 352 Y CA -0.595 57.388 58.100 -0.196 0.000 1.490 352 Y CB 0.438 38.458 38.460 -0.734 0.000 1.359 352 Y HN 0.418 nan 8.280 nan 0.000 0.599 353 R N 0.221 120.598 120.500 -0.204 0.000 2.869 353 R HA 0.299 4.639 4.340 0.000 0.000 0.263 353 R C -0.287 175.840 176.300 -0.288 0.000 1.066 353 R CA -0.942 54.961 56.100 -0.329 0.000 0.960 353 R CB 1.681 31.837 30.300 -0.241 0.000 1.221 353 R HN 0.918 nan 8.270 nan 0.000 0.474 354 K N -0.464 119.654 120.400 -0.470 0.000 2.493 354 K HA 0.218 4.538 4.320 0.000 0.000 0.207 354 K C -0.273 176.212 176.600 -0.191 0.000 1.033 354 K CA -0.209 55.910 56.287 -0.281 0.000 1.161 354 K CB 0.177 32.387 32.500 -0.483 0.000 0.873 354 K HN 0.255 nan 8.250 nan 0.000 0.491 355 T N 3.305 117.754 114.554 -0.175 0.000 2.933 355 T HA -0.085 4.265 4.350 0.000 0.000 0.306 355 T C -0.072 174.579 174.700 -0.082 0.000 1.045 355 T CA 0.536 62.560 62.100 -0.126 0.000 1.143 355 T CB 0.055 68.863 68.868 -0.101 0.000 1.003 355 T HN 0.440 nan 8.240 nan 0.000 0.540 356 D N 0.240 120.592 120.400 -0.081 0.000 2.705 356 D HA -0.144 4.496 4.640 0.000 0.000 0.240 356 D C -0.001 176.259 176.300 -0.068 0.000 1.137 356 D CA 0.130 54.090 54.000 -0.067 0.000 0.677 356 D CB -1.565 39.200 40.800 -0.057 0.000 1.049 356 D HN 0.460 nan 8.370 nan 0.000 0.427 357 V N 0.944 120.817 119.914 -0.068 0.000 2.969 357 V HA -0.236 3.884 4.120 0.000 0.000 0.276 357 V C 1.826 177.882 176.094 -0.064 0.000 0.993 357 V CA 1.383 63.656 62.300 -0.045 0.000 1.180 357 V CB -0.379 31.416 31.823 -0.047 0.000 0.804 357 V HN 0.300 nan 8.190 nan 0.000 0.445 358 E N 4.945 125.088 120.200 -0.096 0.000 2.400 358 E HA 0.302 4.652 4.350 0.000 0.000 0.195 358 E C 0.231 176.600 176.600 -0.385 0.000 1.012 358 E CA 0.589 56.781 56.400 -0.347 0.000 0.875 358 E CB 0.411 29.756 29.700 -0.591 0.000 0.859 358 E HN 0.845 nan 8.360 nan 0.000 0.498 359 F N -3.683 116.218 119.950 -0.082 0.000 2.957 359 F HA 0.107 4.634 4.527 0.000 0.000 0.336 359 F C -2.589 173.153 175.800 -0.098 0.000 1.094 359 F CA -1.773 56.134 58.000 -0.155 0.000 0.854 359 F CB 0.032 38.831 39.000 -0.334 0.000 1.919 359 F HN -0.295 nan 8.300 nan 0.000 0.437 360 P HA -0.083 nan 4.420 nan 0.000 0.201 360 P C -0.355 177.079 177.300 0.224 0.000 0.995 360 P CA 1.273 64.471 63.100 0.164 0.000 0.866 360 P CB -0.071 31.708 31.700 0.133 0.000 0.652 361 Y N 0.732 121.020 120.300 -0.022 0.000 2.643 361 Y HA -0.140 4.410 4.550 0.000 0.000 0.062 361 Y C 0.114 176.099 175.900 0.141 0.000 1.809 361 Y CA -0.046 58.008 58.100 -0.076 0.000 1.309 361 Y CB -1.200 37.034 38.460 -0.376 0.000 1.957 361 Y HN 0.400 nan 8.280 nan 0.000 0.277 362 D N 2.011 122.517 120.400 0.177 0.000 3.008 362 D HA 0.097 4.737 4.640 0.000 0.000 0.312 362 D C 0.624 177.051 176.300 0.211 0.000 1.361 362 D CA 0.190 54.218 54.000 0.046 0.000 0.858 362 D CB 0.038 40.431 40.800 -0.678 0.000 1.098 362 D HN 0.589 nan 8.370 nan 0.000 0.482 363 D N 0.770 121.301 120.400 0.217 0.000 2.133 363 D HA -0.162 4.478 4.640 0.000 0.000 0.195 363 D C 1.549 177.823 176.300 -0.044 0.000 0.997 363 D CA 1.087 55.146 54.000 0.098 0.000 0.840 363 D CB -0.958 39.860 40.800 0.031 0.000 0.947 363 D HN 0.311 nan 8.370 nan 0.000 0.452 364 G N 0.261 108.992 108.800 -0.115 0.000 3.365 364 G HA2 -0.072 3.888 3.960 0.000 0.000 0.238 364 G HA3 -0.072 3.888 3.960 0.000 0.000 0.238 364 G C 0.156 174.889 174.900 -0.278 0.000 1.264 364 G CA -0.254 44.659 45.100 -0.311 0.000 0.876 364 G HN 0.395 nan 8.290 nan 0.000 0.610 365 I N 1.379 121.767 120.570 -0.304 0.000 2.357 365 I HA 0.149 4.319 4.170 0.000 0.000 0.300 365 I C 0.143 176.209 176.117 -0.085 0.000 1.159 365 I CA -0.029 61.091 61.300 -0.299 0.000 1.339 365 I CB -0.681 37.108 38.000 -0.352 0.000 1.458 365 I HN 0.316 nan 8.210 nan 0.000 0.577 366 I N 2.404 122.987 120.570 0.020 0.000 2.957 366 I HA 0.552 4.722 4.170 0.000 0.000 0.310 366 I C -0.841 175.493 176.117 0.361 0.000 1.063 366 I CA -0.977 60.525 61.300 0.338 0.000 1.033 366 I CB 1.791 39.888 38.000 0.162 0.000 1.230 366 I HN 0.477 nan 8.210 nan 0.000 0.447 367 W N 3.888 125.181 121.300 -0.012 0.000 1.851 367 W HA 0.474 5.134 4.660 0.000 0.000 0.303 367 W C 0.668 176.958 176.519 -0.381 0.000 0.969 367 W CA -0.146 57.173 57.345 -0.043 0.000 1.537 367 W CB 1.810 31.420 29.460 0.250 0.000 1.682 367 W HN 1.049 nan 8.180 nan 0.000 0.367 368 A N 1.420 123.935 122.820 -0.508 0.000 1.913 368 A HA -0.444 3.876 4.320 0.000 0.000 0.236 368 A C 1.915 178.889 177.584 -1.016 0.000 1.760 368 A CA 3.592 55.182 52.037 -0.745 0.000 0.740 368 A CB -1.533 17.047 19.000 -0.699 0.000 0.847 368 A HN 0.772 nan 8.150 nan 0.000 0.508 369 T N -6.570 107.404 114.554 -0.967 0.000 3.309 369 T HA -0.066 4.284 4.350 0.000 0.000 0.265 369 T C 0.566 175.254 174.700 -0.020 0.000 1.194 369 T CA 1.582 63.336 62.100 -0.577 0.000 1.037 369 T CB -0.344 68.307 68.868 -0.362 0.000 0.917 369 T HN 0.842 nan 8.240 nan 0.000 0.558 370 W N 2.107 123.322 121.300 -0.142 0.000 1.213 370 W HA 0.249 4.909 4.660 0.000 0.000 0.194 370 W C -0.615 176.128 176.519 0.374 0.000 0.748 370 W CA -0.449 57.006 57.345 0.184 0.000 0.971 370 W CB 0.345 30.031 29.460 0.378 0.000 0.862 370 W HN 0.624 nan 8.180 nan 0.000 0.427 371 H N 0.055 119.094 119.070 -0.052 0.000 2.917 371 H HA 0.115 4.671 4.556 0.000 0.000 0.272 371 H C -0.516 174.833 175.328 0.036 0.000 1.228 371 H CA -0.421 55.579 56.048 -0.080 0.000 1.614 371 H CB -0.621 29.137 29.762 -0.007 0.000 1.959 371 H HN 0.044 nan 8.280 nan 0.000 0.500 372 D N 2.270 122.718 120.400 0.080 0.000 2.474 372 D HA -0.074 4.566 4.640 0.000 0.000 0.232 372 D C 1.115 177.480 176.300 0.108 0.000 1.177 372 D CA -0.103 53.983 54.000 0.143 0.000 0.876 372 D CB 1.336 42.274 40.800 0.230 0.000 1.208 372 D HN 0.744 nan 8.370 nan 0.000 0.464 373 R N 0.307 120.817 120.500 0.017 0.000 2.366 373 R HA -0.023 4.317 4.340 0.000 0.000 0.201 373 R C -0.013 176.047 176.300 -0.400 0.000 1.057 373 R CA 0.137 56.103 56.100 -0.223 0.000 1.086 373 R CB -0.256 29.742 30.300 -0.502 0.000 0.914 373 R HN 0.519 nan 8.270 nan 0.000 0.476 374 W N 0.408 121.737 121.300 0.048 0.000 1.894 374 W HA 0.205 4.865 4.660 0.000 0.000 0.342 374 W C -1.040 175.517 176.519 0.063 0.000 0.861 374 W CA -1.001 56.184 57.345 -0.266 0.000 2.584 374 W CB 0.432 29.647 29.460 -0.409 0.000 1.373 374 W HN 0.035 nan 8.180 nan 0.000 0.599 375 Y N 1.154 121.664 120.300 0.351 0.000 2.541 375 Y HA 0.340 4.890 4.550 0.000 0.000 0.350 375 Y C -0.238 175.853 175.900 0.318 0.000 1.075 375 Y CA -0.956 57.328 58.100 0.307 0.000 1.302 375 Y CB 0.428 39.012 38.460 0.208 0.000 1.094 375 Y HN -0.201 nan 8.280 nan 0.000 0.579 376 S N 5.888 121.658 115.700 0.116 0.000 2.510 376 S HA 0.410 4.880 4.470 0.000 0.000 0.279 376 S C 0.106 174.521 174.600 -0.308 0.000 1.284 376 S CA -0.400 57.731 58.200 -0.115 0.000 1.059 376 S CB -0.047 63.084 63.200 -0.115 0.000 0.901 376 S HN 0.672 nan 8.310 nan 0.000 0.491 377 L N 4.840 125.804 121.223 -0.432 0.000 2.476 377 L HA 0.214 4.554 4.340 0.000 0.000 0.264 377 L C 1.722 178.177 176.870 -0.691 0.000 1.224 377 L CA -0.057 54.444 54.840 -0.566 0.000 0.821 377 L CB 0.320 42.113 42.059 -0.443 0.000 1.101 377 L HN 0.745 nan 8.230 nan 0.000 0.488 378 K N 1.086 120.834 120.400 -1.086 0.000 2.078 378 K HA 0.152 4.472 4.320 0.000 0.000 0.203 378 K C 0.397 176.591 176.600 -0.677 0.000 1.043 378 K CA 0.755 56.180 56.287 -1.436 0.000 0.960 378 K CB 0.352 31.709 32.500 -1.904 0.000 0.761 378 K HN 0.485 nan 8.250 nan 0.000 0.448 379 M N -0.089 119.179 119.600 -0.554 0.000 2.716 379 M HA 0.315 4.795 4.480 0.000 0.000 0.307 379 M C -1.149 174.911 176.300 -0.400 0.000 1.223 379 M CA -0.730 54.316 55.300 -0.425 0.000 0.871 379 M CB 2.673 35.074 32.600 -0.332 0.000 1.739 379 M HN -0.082 nan 8.290 nan 0.000 0.475 380 T N 0.076 114.333 114.554 -0.496 0.000 2.957 380 T HA 0.526 4.876 4.350 0.000 0.000 0.336 380 T C -1.535 172.902 174.700 -0.438 0.000 1.462 380 T CA -0.719 61.137 62.100 -0.408 0.000 1.073 380 T CB 2.051 70.707 68.868 -0.352 0.000 1.319 380 T HN 0.820 nan 8.240 nan 0.000 0.485 381 T N 1.864 116.266 114.554 -0.253 0.000 3.159 381 T HA 0.595 4.946 4.350 0.000 0.000 0.343 381 T C -1.740 172.863 174.700 -0.161 0.000 1.364 381 T CA -0.644 61.368 62.100 -0.145 0.000 1.102 381 T CB 0.975 69.844 68.868 0.002 0.000 1.263 381 T HN 0.533 nan 8.240 nan 0.000 0.477 382 M N 5.942 125.466 119.600 -0.127 0.000 2.027 382 M HA 0.400 4.880 4.480 0.000 0.000 0.329 382 M C -0.081 176.141 176.300 -0.129 0.000 0.971 382 M CA -0.859 54.359 55.300 -0.136 0.000 0.933 382 M CB 1.363 33.922 32.600 -0.068 0.000 1.392 382 M HN 0.524 nan 8.290 nan 0.000 0.394 383 K N 2.333 122.660 120.400 -0.123 0.000 2.118 383 K HA 0.761 5.081 4.320 0.000 0.000 0.254 383 K C -1.408 175.304 176.600 0.186 0.000 0.961 383 K CA -0.861 55.443 56.287 0.027 0.000 0.876 383 K CB 2.101 34.586 32.500 -0.024 0.000 1.077 383 K HN 0.342 nan 8.250 nan 0.000 0.440 384 L N 2.104 123.499 121.223 0.287 0.000 2.346 384 L HA 0.561 4.901 4.340 0.000 0.000 0.274 384 L C -0.702 176.391 176.870 0.370 0.000 1.007 384 L CA -0.789 54.225 54.840 0.289 0.000 0.818 384 L CB 1.496 43.576 42.059 0.035 0.000 1.284 384 L HN 0.729 nan 8.230 nan 0.000 0.424 385 L N 3.962 125.342 121.223 0.262 0.000 2.455 385 L HA 0.602 4.942 4.340 0.000 0.000 0.264 385 L C -2.506 174.306 176.870 -0.097 0.000 0.968 385 L CA -1.726 53.014 54.840 -0.166 0.000 0.827 385 L CB 3.060 44.469 42.059 -1.084 0.000 1.317 385 L HN 0.378 nan 8.230 nan 0.000 0.407 386 P HA 0.023 nan 4.420 nan 0.000 0.261 386 P C 0.392 177.487 177.300 -0.340 0.000 1.183 386 P CA 0.103 62.884 63.100 -0.531 0.000 0.761 386 P CB 0.586 32.031 31.700 -0.425 0.000 0.785 387 M N 4.464 123.875 119.600 -0.314 0.000 2.143 387 M HA -0.117 4.363 4.480 0.000 0.000 0.258 387 M C 1.367 177.560 176.300 -0.178 0.000 1.071 387 M CA 1.818 56.984 55.300 -0.223 0.000 1.088 387 M CB -1.156 31.282 32.600 -0.271 0.000 1.360 387 M HN 0.395 nan 8.290 nan 0.000 0.404 388 G N 2.031 110.721 108.800 -0.183 0.000 3.102 388 G HA2 0.295 4.255 3.960 0.000 0.000 0.264 388 G HA3 0.295 4.255 3.960 0.000 0.000 0.264 388 G C -0.090 174.726 174.900 -0.141 0.000 0.788 388 G CA -0.244 44.776 45.100 -0.134 0.000 2.029 388 G HN 0.284 nan 8.290 nan 0.000 0.608 389 R N -0.192 120.226 120.500 -0.138 0.000 2.756 389 R HA 0.475 4.815 4.340 0.000 0.000 0.273 389 R C -0.981 175.255 176.300 -0.108 0.000 1.030 389 R CA -0.587 55.428 56.100 -0.141 0.000 0.887 389 R CB 1.019 31.190 30.300 -0.215 0.000 1.274 389 R HN 0.444 nan 8.270 nan 0.000 0.461 390 D N -0.237 120.105 120.400 -0.096 0.000 10.605 390 D HA -0.144 4.496 4.640 0.000 0.000 0.353 390 D C -0.430 175.855 176.300 -0.025 0.000 3.115 390 D CA 0.782 54.748 54.000 -0.056 0.000 2.585 390 D CB -0.034 40.741 40.800 -0.042 0.000 1.232 390 D HN 0.576 nan 8.370 nan 0.000 0.955 391 L N -1.570 119.649 121.223 -0.006 0.000 1.897 391 L HA -0.259 4.081 4.340 0.000 0.000 0.351 391 L C 0.685 177.563 176.870 0.013 0.000 1.158 391 L CA 1.486 56.332 54.840 0.010 0.000 1.239 391 L CB -0.905 41.168 42.059 0.023 0.000 0.660 391 L HN 0.842 nan 8.230 nan 0.000 0.294 392 S N -1.660 114.059 115.700 0.032 0.000 2.740 392 S HA 0.968 5.438 4.470 0.000 0.000 0.300 392 S C -0.362 174.294 174.600 0.094 0.000 1.147 392 S CA -0.136 58.093 58.200 0.047 0.000 0.871 392 S CB 2.301 65.523 63.200 0.036 0.000 1.173 392 S HN 1.229 nan 8.310 nan 0.000 0.510 393 G N -0.811 108.069 108.800 0.133 0.000 2.721 393 G HA2 0.644 4.604 3.960 0.000 0.000 0.296 393 G HA3 0.644 4.604 3.960 0.000 0.000 0.296 393 G C -0.836 174.258 174.900 0.323 0.000 1.383 393 G CA -0.437 44.782 45.100 0.199 0.000 0.788 393 G HN 1.502 nan 8.290 nan 0.000 0.500 394 H N -2.137 116.935 119.070 0.003 0.000 3.661 394 H HA 0.105 4.661 4.556 0.000 0.000 0.279 394 H C 0.714 176.044 175.328 0.003 0.000 1.104 394 H CA -0.135 55.914 56.048 0.002 0.000 1.116 394 H CB -0.770 28.994 29.762 0.003 0.000 2.920 394 H HN 1.013 nan 8.280 nan 0.000 0.825 395 G N 1.925 110.574 108.800 -0.252 0.000 2.272 395 G HA2 0.337 4.297 3.960 0.000 0.000 0.274 395 G HA3 0.337 4.297 3.960 0.000 0.000 0.274 395 G C 0.710 175.565 174.900 -0.075 0.000 1.136 395 G CA 0.479 45.465 45.100 -0.191 0.000 1.098 395 G HN 0.567 nan 8.290 nan 0.000 0.425 396 G N 1.799 110.570 108.800 -0.048 0.000 2.621 396 G HA2 0.300 4.260 3.960 0.000 0.000 0.271 396 G HA3 0.300 4.260 3.960 0.000 0.000 0.271 396 G C 0.958 175.847 174.900 -0.017 0.000 1.236 396 G CA -0.335 44.756 45.100 -0.014 0.000 0.958 396 G HN 0.526 nan 8.290 nan 0.000 0.512 397 Q N -0.673 119.123 119.800 -0.008 0.000 1.856 397 Q HA -0.093 4.247 4.340 0.000 0.000 0.233 397 Q C 0.626 176.621 176.000 -0.008 0.000 0.995 397 Q CA 1.625 57.424 55.803 -0.007 0.000 0.877 397 Q CB -0.477 28.260 28.738 -0.003 0.000 0.937 397 Q HN 0.633 nan 8.270 nan 0.000 0.423 398 Q N 0.140 119.938 119.800 -0.004 0.000 2.061 398 Q HA -0.130 4.210 4.340 0.000 0.000 0.282 398 Q C -1.263 174.736 176.000 -0.002 0.000 0.870 398 Q CA 0.887 56.688 55.803 -0.003 0.000 0.536 398 Q CB -1.460 27.273 28.738 -0.007 0.000 0.679 398 Q HN 0.468 nan 8.270 nan 0.000 0.322 399 Q N 0.000 119.800 119.800 0.000 0.000 2.315 399 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 399 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 399 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 399 Q HN 0.000 nan 8.270 nan 0.000 0.481