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 3epa_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXSQPDQTLQ ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCRTVLAS PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.501 174.600 -0.166 0.000 1.055 69 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 69 S CB 0.000 63.257 63.200 0.096 0.000 0.593 70 M N 2.096 121.488 119.600 -0.345 0.000 2.324 70 M HA 0.654 5.135 4.480 0.002 0.000 0.288 70 M C -2.288 173.667 176.300 -0.576 0.000 1.097 70 M CA -0.367 54.718 55.300 -0.359 0.000 0.928 70 M CB 1.158 33.621 32.600 -0.228 0.000 1.648 70 M HN 0.605 nan 8.290 nan 0.000 0.460 71 F N 3.800 123.539 119.950 -0.352 0.000 2.507 71 F HA 0.686 5.214 4.527 0.002 0.000 0.325 71 F C -0.703 174.966 175.800 -0.219 0.000 1.116 71 F CA -0.728 57.101 58.000 -0.285 0.000 0.930 71 F CB 2.167 40.913 39.000 -0.423 0.000 1.146 71 F HN 0.191 nan 8.300 nan 0.000 0.447 72 V N 2.887 122.850 119.914 0.082 0.000 2.443 72 V HA 0.585 4.705 4.120 0.002 0.000 0.293 72 V C -0.360 175.821 176.094 0.146 0.000 1.021 72 V CA -0.592 61.804 62.300 0.160 0.000 0.848 72 V CB 1.220 33.150 31.823 0.179 0.000 0.998 72 V HN 0.869 nan 8.190 nan 0.000 0.424 73 S N 4.008 119.802 115.700 0.156 0.000 2.894 73 S HA 0.530 5.001 4.470 0.002 0.000 0.298 73 S C 0.996 175.694 174.600 0.164 0.000 1.054 73 S CA -0.379 57.904 58.200 0.139 0.000 0.903 73 S CB 1.762 65.032 63.200 0.116 0.000 1.356 73 S HN 0.516 nan 8.310 nan 0.000 0.626 74 K N 0.109 120.604 120.400 0.159 0.000 2.031 74 K HA 0.151 4.472 4.320 0.002 0.000 0.205 74 K C 1.762 178.511 176.600 0.248 0.000 1.049 74 K CA 0.828 57.236 56.287 0.202 0.000 0.939 74 K CB -0.067 32.537 32.500 0.173 0.000 0.717 74 K HN 0.544 nan 8.250 nan 0.000 0.438 75 R N -0.721 119.855 120.500 0.126 0.000 2.487 75 R HA 0.167 4.508 4.340 0.002 0.000 0.272 75 R C 0.170 176.462 176.300 -0.014 0.000 0.928 75 R CA -0.244 55.822 56.100 -0.057 0.000 1.077 75 R CB 0.980 31.207 30.300 -0.121 0.000 1.265 75 R HN -0.021 nan 8.270 nan 0.000 0.537 76 R N 0.884 121.437 120.500 0.089 0.000 2.514 76 R HA 0.295 4.636 4.340 0.002 0.000 0.301 76 R C -1.645 174.776 176.300 0.202 0.000 0.962 76 R CA -0.404 55.767 56.100 0.119 0.000 0.882 76 R CB 1.090 31.442 30.300 0.086 0.000 1.143 76 R HN -0.146 nan 8.270 nan 0.000 0.452 77 F N 5.649 125.629 119.950 0.050 0.000 2.493 77 F HA 0.544 5.072 4.527 0.001 0.000 0.329 77 F C -1.242 174.586 175.800 0.047 0.000 1.126 77 F CA -0.782 57.255 58.000 0.062 0.000 0.937 77 F CB 1.121 40.171 39.000 0.083 0.000 1.146 77 F HN 0.357 nan 8.300 nan 0.000 0.442 78 I N 7.374 127.551 120.570 -0.654 0.000 2.447 78 I HA 0.394 4.565 4.170 0.002 0.000 0.287 78 I C -1.675 174.024 176.117 -0.696 0.000 1.023 78 I CA -1.009 59.998 61.300 -0.489 0.000 1.083 78 I CB 1.970 39.809 38.000 -0.269 0.000 1.245 78 I HN 0.442 nan 8.210 nan 0.000 0.434 79 L N 7.778 128.728 121.223 -0.454 0.000 2.409 79 L HA 0.529 4.870 4.340 0.002 0.000 0.272 79 L C -1.031 175.792 176.870 -0.078 0.000 0.980 79 L CA -0.362 54.315 54.840 -0.271 0.000 0.826 79 L CB 1.516 43.521 42.059 -0.089 0.000 1.268 79 L HN 0.519 nan 8.230 nan 0.000 0.407 80 K N 3.505 123.865 120.400 -0.067 0.000 2.545 80 K HA 0.674 4.995 4.320 0.002 0.000 0.252 80 K C -1.233 175.306 176.600 -0.101 0.000 0.948 80 K CA -0.249 56.009 56.287 -0.049 0.000 0.827 80 K CB 1.324 33.812 32.500 -0.020 0.000 1.128 80 K HN 0.808 nan 8.250 nan 0.000 0.429 81 T N -0.123 114.389 114.554 -0.070 0.000 2.916 81 T HA 0.688 5.039 4.350 0.002 0.000 0.292 81 T C 0.452 175.097 174.700 -0.092 0.000 1.055 81 T CA -0.749 61.293 62.100 -0.097 0.000 1.009 81 T CB 1.077 69.907 68.868 -0.063 0.000 1.118 81 T HN 0.787 nan 8.240 nan 0.000 0.497 82 C N -0.241 118.988 119.300 -0.119 0.000 3.459 82 C HA 1.050 5.511 4.460 0.002 0.000 0.358 82 C C 1.620 176.521 174.990 -0.149 0.000 2.992 82 C CA 0.142 59.095 59.018 -0.109 0.000 1.568 82 C CB 0.441 28.123 27.740 -0.096 0.000 3.388 82 C HN 1.902 nan 8.230 nan 0.000 0.515 83 G N 0.979 109.674 108.800 -0.174 0.000 2.596 83 G HA2 -0.189 3.772 3.960 0.002 0.000 0.295 83 G HA3 -0.189 3.772 3.960 0.002 0.000 0.295 83 G C 0.561 175.315 174.900 -0.243 0.000 1.240 83 G CA 1.839 46.820 45.100 -0.199 0.000 0.985 83 G HN 2.246 nan 8.290 nan 0.000 0.555 84 T N -1.902 112.540 114.554 -0.186 0.000 3.145 84 T HA 0.465 4.816 4.350 0.002 0.000 0.255 84 T C 0.920 175.539 174.700 -0.135 0.000 1.039 84 T CA 1.093 63.088 62.100 -0.175 0.000 0.928 84 T CB -0.050 68.749 68.868 -0.116 0.000 1.029 84 T HN 0.803 nan 8.240 nan 0.000 0.554 85 T N 3.346 117.819 114.554 -0.135 0.000 2.905 85 T HA 0.176 4.527 4.350 0.002 0.000 0.299 85 T C 0.404 175.039 174.700 -0.109 0.000 1.024 85 T CA 0.107 62.148 62.100 -0.098 0.000 1.151 85 T CB 0.136 68.949 68.868 -0.091 0.000 0.987 85 T HN 0.366 nan 8.240 nan 0.000 0.535 86 L N 4.933 126.139 121.223 -0.030 0.000 2.598 86 L HA 0.284 4.625 4.340 0.002 0.000 0.241 86 L C 1.814 178.738 176.870 0.090 0.000 1.244 86 L CA -0.204 54.677 54.840 0.069 0.000 1.198 86 L CB -0.336 41.760 42.059 0.060 0.000 1.448 86 L HN 0.670 nan 8.230 nan 0.000 0.406 87 L N 0.920 122.167 121.223 0.040 0.000 2.021 87 L HA -0.270 4.071 4.340 0.002 0.000 0.215 87 L C 2.245 179.190 176.870 0.125 0.000 1.074 87 L CA 1.858 56.752 54.840 0.091 0.000 0.760 87 L CB 0.010 42.122 42.059 0.088 0.000 0.889 87 L HN 0.554 nan 8.230 nan 0.000 0.433 88 L N -0.481 120.821 121.223 0.132 0.000 2.261 88 L HA -0.244 4.097 4.340 0.002 0.000 0.216 88 L C 2.400 179.205 176.870 -0.108 0.000 1.114 88 L CA 1.122 55.874 54.840 -0.146 0.000 0.777 88 L CB -0.417 41.247 42.059 -0.658 0.000 0.910 88 L HN 0.269 nan 8.230 nan 0.000 0.440 89 K N -0.185 120.155 120.400 -0.100 0.000 2.442 89 K HA -0.048 4.272 4.320 0.002 0.000 0.198 89 K C 1.771 178.427 176.600 0.093 0.000 1.042 89 K CA 0.853 57.160 56.287 0.034 0.000 0.958 89 K CB 0.010 32.518 32.500 0.014 0.000 0.766 89 K HN 0.282 nan 8.250 nan 0.000 0.474 90 A N 0.382 123.257 122.820 0.091 0.000 2.267 90 A HA 0.040 4.361 4.320 0.002 0.000 0.213 90 A C 1.687 179.336 177.584 0.107 0.000 1.192 90 A CA 0.015 52.109 52.037 0.095 0.000 0.851 90 A CB -0.022 19.042 19.000 0.107 0.000 0.881 90 A HN 0.163 nan 8.150 nan 0.000 0.494 91 L N 0.094 121.404 121.223 0.145 0.000 1.976 91 L HA -0.103 4.238 4.340 0.002 0.000 0.209 91 L C 2.322 179.243 176.870 0.085 0.000 1.071 91 L CA 2.161 57.100 54.840 0.166 0.000 0.746 91 L CB -0.761 41.439 42.059 0.236 0.000 0.890 91 L HN 0.154 nan 8.230 nan 0.000 0.432 92 V N 0.413 120.355 119.914 0.047 0.000 2.255 92 V HA -0.219 3.902 4.120 0.002 0.000 0.247 92 V C 0.017 176.112 176.094 0.002 0.000 1.051 92 V CA 2.366 64.657 62.300 -0.015 0.000 1.018 92 V CB -1.953 29.843 31.823 -0.044 0.000 0.641 92 V HN 0.353 nan 8.190 nan 0.000 0.445 93 P HA -0.163 nan 4.420 nan 0.000 0.216 93 P C 1.889 179.186 177.300 -0.006 0.000 1.150 93 P CA 1.219 64.327 63.100 0.013 0.000 0.837 93 P CB -0.067 31.647 31.700 0.024 0.000 0.786 94 L N -1.024 120.183 121.223 -0.027 0.000 2.027 94 L HA -0.125 4.216 4.340 0.002 0.000 0.206 94 L C 2.081 178.916 176.870 -0.058 0.000 1.074 94 L CA 1.782 56.554 54.840 -0.113 0.000 0.745 94 L CB -1.299 40.637 42.059 -0.205 0.000 0.898 94 L HN -0.132 nan 8.230 nan 0.000 0.433 95 L N -0.572 120.651 121.223 0.001 0.000 2.046 95 L HA -0.220 4.121 4.340 0.002 0.000 0.208 95 L C 2.660 179.555 176.870 0.042 0.000 1.077 95 L CA 1.446 56.310 54.840 0.039 0.000 0.747 95 L CB -0.769 41.313 42.059 0.038 0.000 0.896 95 L HN 0.252 nan 8.230 nan 0.000 0.432 96 K N 0.276 120.691 120.400 0.026 0.000 2.032 96 K HA -0.170 4.151 4.320 0.002 0.000 0.209 96 K C 2.135 178.780 176.600 0.074 0.000 1.048 96 K CA 1.378 57.686 56.287 0.035 0.000 0.927 96 K CB -0.260 32.255 32.500 0.026 0.000 0.712 96 K HN 0.266 nan 8.250 nan 0.000 0.441 97 L N 0.164 121.438 121.223 0.085 0.000 2.056 97 L HA -0.159 4.182 4.340 0.002 0.000 0.207 97 L C 2.553 179.532 176.870 0.181 0.000 1.078 97 L CA 1.087 56.026 54.840 0.165 0.000 0.749 97 L CB -0.543 41.544 42.059 0.047 0.000 0.901 97 L HN 0.193 nan 8.230 nan 0.000 0.433 98 A N -0.110 122.777 122.820 0.111 0.000 1.972 98 A HA -0.220 4.101 4.320 0.002 0.000 0.219 98 A C 2.437 180.117 177.584 0.160 0.000 1.169 98 A CA 1.648 53.788 52.037 0.171 0.000 0.635 98 A CB -0.482 18.639 19.000 0.201 0.000 0.810 98 A HN 0.355 nan 8.150 nan 0.000 0.446 99 R N -0.536 120.033 120.500 0.116 0.000 2.057 99 R HA -0.089 4.252 4.340 0.002 0.000 0.224 99 R C 1.309 177.615 176.300 0.011 0.000 1.136 99 R CA 1.460 57.600 56.100 0.067 0.000 0.968 99 R CB -0.212 30.120 30.300 0.053 0.000 0.863 99 R HN 0.371 nan 8.270 nan 0.000 0.433 100 D N -0.598 119.807 120.400 0.008 0.000 2.144 100 D HA -0.147 4.494 4.640 0.002 0.000 0.200 100 D C 1.463 177.633 176.300 -0.218 0.000 0.978 100 D CA 1.375 55.307 54.000 -0.113 0.000 0.833 100 D CB -0.089 40.620 40.800 -0.152 0.000 0.961 100 D HN 0.334 nan 8.370 nan 0.000 0.470 101 Y N 0.105 120.382 120.300 -0.038 0.000 2.441 101 Y HA 0.119 4.670 4.550 0.002 0.000 0.288 101 Y C 2.421 178.264 175.900 -0.094 0.000 1.118 101 Y CA 0.610 58.681 58.100 -0.049 0.000 1.215 101 Y CB 0.323 38.766 38.460 -0.027 0.000 1.118 101 Y HN -0.154 nan 8.280 nan 0.000 0.547 102 S N -1.684 114.024 115.700 0.012 0.000 2.502 102 S HA 0.250 4.721 4.470 0.002 0.000 0.215 102 S C 1.707 176.041 174.600 -0.445 0.000 1.009 102 S CA 0.598 58.649 58.200 -0.248 0.000 0.908 102 S CB 0.443 63.455 63.200 -0.313 0.000 0.801 102 S HN 0.623 nan 8.310 nan 0.000 0.505 103 G N 1.348 110.008 108.800 -0.234 0.000 2.176 103 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 103 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 103 G C 0.022 174.865 174.900 -0.094 0.000 0.979 103 G CA -0.363 44.631 45.100 -0.176 0.000 0.641 103 G HN 0.500 nan 8.290 nan 0.000 0.530 104 F N 1.768 121.743 119.950 0.042 0.000 2.467 104 F HA 0.402 4.930 4.527 0.001 0.000 0.362 104 F C 1.439 177.263 175.800 0.040 0.000 1.090 104 F CA 0.030 58.056 58.000 0.044 0.000 1.202 104 F CB 0.942 39.977 39.000 0.058 0.000 1.113 104 F HN 0.220 nan 8.300 nan 0.000 0.541 105 D N -0.155 120.384 120.400 0.231 0.000 2.502 105 D HA 0.016 4.657 4.640 0.002 0.000 0.232 105 D C -0.015 176.355 176.300 0.117 0.000 1.137 105 D CA 0.140 54.222 54.000 0.137 0.000 0.827 105 D CB 0.223 41.074 40.800 0.086 0.000 1.141 105 D HN 0.348 nan 8.370 nan 0.000 0.517 106 S N 0.354 116.122 115.700 0.114 0.000 2.503 106 S HA 0.652 5.123 4.470 0.002 0.000 0.301 106 S C -0.244 174.379 174.600 0.039 0.000 1.087 106 S CA -0.864 57.373 58.200 0.062 0.000 1.042 106 S CB 1.802 65.007 63.200 0.008 0.000 1.043 106 S HN 0.132 nan 8.310 nan 0.000 0.489 107 I N 2.833 123.439 120.570 0.060 0.000 2.331 107 I HA 0.247 4.417 4.170 0.002 0.000 0.292 107 I C 1.530 177.616 176.117 -0.052 0.000 0.998 107 I CA -0.469 60.881 61.300 0.084 0.000 1.267 107 I CB 1.563 39.710 38.000 0.245 0.000 1.386 107 I HN 0.888 nan 8.210 nan 0.000 0.476 108 Q N 4.589 124.365 119.800 -0.040 0.000 2.033 108 Q HA -0.043 4.298 4.340 0.002 0.000 0.196 108 Q C 0.216 176.263 176.000 0.078 0.000 0.970 108 Q CA 0.982 56.740 55.803 -0.076 0.000 0.828 108 Q CB 0.445 29.169 28.738 -0.023 0.000 0.895 108 Q HN 0.814 nan 8.270 nan 0.000 0.440 109 S N -1.433 114.358 115.700 0.152 0.000 2.556 109 S HA 0.587 5.058 4.470 0.002 0.000 0.271 109 S C -1.278 173.341 174.600 0.031 0.000 1.135 109 S CA -0.980 57.287 58.200 0.111 0.000 0.858 109 S CB 1.594 64.879 63.200 0.142 0.000 1.114 109 S HN 0.291 nan 8.310 nan 0.000 0.468 110 F N 1.648 121.310 119.950 -0.480 0.000 2.574 110 F HA 0.797 5.324 4.527 0.002 0.000 0.313 110 F C -2.356 173.001 175.800 -0.739 0.000 1.130 110 F CA -0.985 56.773 58.000 -0.403 0.000 0.936 110 F CB 1.354 40.143 39.000 -0.352 0.000 1.219 110 F HN 0.666 nan 8.300 nan 0.000 0.445 111 F N 6.574 126.095 119.950 -0.715 0.000 2.562 111 F HA 0.354 4.882 4.527 0.002 0.000 0.319 111 F C -1.566 173.905 175.800 -0.549 0.000 1.154 111 F CA -0.931 56.747 58.000 -0.538 0.000 0.931 111 F CB 1.561 40.267 39.000 -0.490 0.000 1.198 111 F HN 0.429 nan 8.300 nan 0.000 0.444 112 Y N 3.471 123.652 120.300 -0.199 0.000 2.331 112 Y HA 0.701 5.252 4.550 0.001 0.000 0.334 112 Y C -0.595 175.292 175.900 -0.022 0.000 0.960 112 Y CA -0.838 57.215 58.100 -0.078 0.000 1.130 112 Y CB 1.469 39.993 38.460 0.107 0.000 1.164 112 Y HN 0.612 nan 8.280 nan 0.000 0.458 113 S N 6.239 121.450 115.700 -0.815 0.000 2.607 113 S HA 0.961 5.432 4.470 0.002 0.000 0.273 113 S C -1.341 172.856 174.600 -0.671 0.000 1.148 113 S CA -1.131 56.607 58.200 -0.771 0.000 0.833 113 S CB 2.770 65.660 63.200 -0.517 0.000 1.130 113 S HN 1.023 nan 8.310 nan 0.000 0.470 114 R N 0.150 120.281 120.500 -0.616 0.000 2.728 114 R HA 0.481 4.822 4.340 0.002 0.000 0.259 114 R C -1.595 174.565 176.300 -0.234 0.000 1.057 114 R CA -1.016 54.906 56.100 -0.297 0.000 0.908 114 R CB 1.011 31.101 30.300 -0.350 0.000 1.259 114 R HN 0.752 nan 8.270 nan 0.000 0.472 115 K N 1.431 121.861 120.400 0.050 0.000 2.120 115 K HA 0.118 4.439 4.320 0.002 0.000 0.245 115 K C -0.360 176.125 176.600 -0.193 0.000 1.024 115 K CA -0.275 56.079 56.287 0.111 0.000 0.906 115 K CB 0.516 33.167 32.500 0.252 0.000 1.051 115 K HN 0.779 nan 8.250 nan 0.000 0.491 116 N N 0.344 118.952 118.700 -0.153 0.000 2.479 116 N HA 0.029 4.770 4.740 0.002 0.000 0.257 116 N C -0.817 174.621 175.510 -0.119 0.000 1.232 116 N CA -0.185 52.785 53.050 -0.134 0.000 0.920 116 N CB 0.317 38.777 38.487 -0.045 0.000 1.105 116 N HN 0.234 nan 8.380 nan 0.000 0.444 117 F N 0.316 120.306 119.950 0.067 0.000 2.380 117 F HA 0.223 4.751 4.527 0.002 0.000 0.325 117 F C 1.852 177.639 175.800 -0.021 0.000 1.136 117 F CA -0.949 57.044 58.000 -0.012 0.000 1.171 117 F CB 0.847 39.835 39.000 -0.020 0.000 1.230 117 F HN 0.433 nan 8.300 nan 0.000 0.554 118 M N 0.426 120.122 119.600 0.160 0.000 2.236 118 M HA -0.032 4.449 4.480 0.002 0.000 0.266 118 M C 0.201 176.511 176.300 0.017 0.000 1.070 118 M CA 1.766 57.100 55.300 0.057 0.000 1.137 118 M CB 0.010 32.609 32.600 -0.001 0.000 1.378 118 M HN 0.367 nan 8.290 nan 0.000 0.426 119 K N 0.410 120.782 120.400 -0.047 0.000 2.687 119 K HA 0.229 4.550 4.320 0.002 0.000 0.197 119 K C -2.021 174.560 176.600 -0.032 0.000 1.049 119 K CA -1.186 55.037 56.287 -0.107 0.000 1.030 119 K CB 1.410 33.659 32.500 -0.419 0.000 1.261 119 K HN -0.079 nan 8.250 nan 0.000 0.565 120 P HA -0.134 nan 4.420 nan 0.000 0.223 120 P C 0.770 178.140 177.300 0.118 0.000 1.144 120 P CA 1.090 64.302 63.100 0.186 0.000 0.783 120 P CB 0.446 32.290 31.700 0.240 0.000 0.771 121 S N -0.788 114.985 115.700 0.121 0.000 2.383 121 S HA -0.128 4.343 4.470 0.002 0.000 0.227 121 S C 1.804 176.478 174.600 0.122 0.000 1.026 121 S CA 0.707 58.982 58.200 0.125 0.000 0.981 121 S CB -1.077 62.206 63.200 0.139 0.000 0.818 121 S HN 0.456 nan 8.310 nan 0.000 0.472 122 H N 0.685 119.710 119.070 -0.075 0.000 2.489 122 H HA 0.063 4.620 4.556 0.001 0.000 0.293 122 H C 0.558 175.811 175.328 -0.126 0.000 1.066 122 H CA 0.420 56.402 56.048 -0.110 0.000 1.305 122 H CB 0.144 29.812 29.762 -0.157 0.000 1.386 122 H HN 0.350 nan 8.280 nan 0.000 0.551 123 Q N 0.733 120.522 119.800 -0.018 0.000 2.354 123 Q HA 0.256 4.597 4.340 0.002 0.000 0.244 123 Q C 0.603 176.607 176.000 0.006 0.000 0.969 123 Q CA -0.062 55.705 55.803 -0.059 0.000 0.885 123 Q CB 1.419 30.113 28.738 -0.075 0.000 1.241 123 Q HN 0.323 nan 8.270 nan 0.000 0.461 124 G N -0.099 108.712 108.800 0.018 0.000 2.597 124 G HA2 0.337 4.298 3.960 0.002 0.000 0.317 124 G HA3 0.337 4.298 3.960 0.002 0.000 0.317 124 G C -1.394 173.540 174.900 0.057 0.000 1.230 124 G CA -0.636 44.492 45.100 0.046 0.000 0.996 124 G HN 0.529 nan 8.290 nan 0.000 0.490 125 Y N 1.523 121.798 120.300 -0.042 0.000 2.712 125 Y HA 0.273 4.824 4.550 0.001 0.000 0.333 125 Y C -1.254 174.536 175.900 -0.182 0.000 1.225 125 Y CA -0.964 57.079 58.100 -0.095 0.000 1.499 125 Y CB 1.356 39.778 38.460 -0.063 0.000 1.288 125 Y HN 0.263 nan 8.280 nan 0.000 0.575 126 P HA 0.080 nan 4.420 nan 0.000 0.254 126 P C -0.555 176.206 177.300 -0.898 0.000 1.620 126 P CA 0.551 62.746 63.100 -1.509 0.000 1.050 126 P CB 0.154 30.727 31.700 -1.880 0.000 1.539 127 H N -0.188 118.701 119.070 -0.303 0.000 2.488 127 H HA 0.307 4.864 4.556 0.002 0.000 0.294 127 H C 1.357 176.702 175.328 0.029 0.000 1.088 127 H CA -0.174 55.821 56.048 -0.089 0.000 1.086 127 H CB 0.331 30.087 29.762 -0.009 0.000 1.569 127 H HN 0.173 nan 8.280 nan 0.000 0.548 128 R N 1.048 121.585 120.500 0.062 0.000 2.189 128 R HA -0.044 4.297 4.340 0.002 0.000 0.218 128 R C -0.124 176.243 176.300 0.111 0.000 1.074 128 R CA 0.818 56.975 56.100 0.094 0.000 0.991 128 R CB 0.197 30.539 30.300 0.070 0.000 0.883 128 R HN 0.490 nan 8.270 nan 0.000 0.457 129 N N -3.712 115.032 118.700 0.074 0.000 3.322 129 N HA -0.062 4.679 4.740 0.002 0.000 0.233 129 N C -0.284 175.217 175.510 -0.015 0.000 1.399 129 N CA -0.706 52.370 53.050 0.042 0.000 0.894 129 N CB -0.128 38.378 38.487 0.031 0.000 1.440 129 N HN -0.271 nan 8.380 nan 0.000 0.503 130 F N 0.588 120.326 119.950 -0.354 0.000 2.134 130 F HA -0.041 4.486 4.527 0.001 0.000 0.299 130 F C 2.181 177.848 175.800 -0.223 0.000 1.097 130 F CA 1.714 59.447 58.000 -0.445 0.000 1.264 130 F CB -0.258 38.148 39.000 -0.989 0.000 1.001 130 F HN 0.556 nan 8.300 nan 0.000 0.479 131 Q N 0.311 119.984 119.800 -0.212 0.000 2.096 131 Q HA -0.275 4.066 4.340 0.002 0.000 0.204 131 Q C 2.298 178.170 176.000 -0.214 0.000 0.982 131 Q CA 2.033 57.701 55.803 -0.224 0.000 0.850 131 Q CB -0.572 28.110 28.738 -0.093 0.000 0.901 131 Q HN 0.631 nan 8.270 nan 0.000 0.422 132 E N 0.520 120.627 120.200 -0.155 0.000 2.072 132 E HA -0.184 4.167 4.350 0.002 0.000 0.191 132 E C 1.627 178.077 176.600 -0.249 0.000 0.985 132 E CA 0.997 57.311 56.400 -0.143 0.000 0.801 132 E CB 0.142 29.777 29.700 -0.107 0.000 0.750 132 E HN 0.386 nan 8.360 nan 0.000 0.452 133 E N 0.208 120.226 120.200 -0.303 0.000 2.110 133 E HA -0.171 4.180 4.350 0.002 0.000 0.193 133 E C 2.123 178.470 176.600 -0.422 0.000 0.988 133 E CA 1.075 57.251 56.400 -0.374 0.000 0.804 133 E CB -0.031 29.581 29.700 -0.148 0.000 0.745 133 E HN 0.396 nan 8.360 nan 0.000 0.458 134 I N 1.334 121.606 120.570 -0.497 0.000 2.252 134 I HA -0.231 3.940 4.170 0.002 0.000 0.245 134 I C 2.267 178.255 176.117 -0.214 0.000 1.102 134 I CA 0.866 61.924 61.300 -0.405 0.000 1.385 134 I CB -0.216 37.535 38.000 -0.415 0.000 1.064 134 I HN 0.050 nan 8.210 nan 0.000 0.414 135 E N 0.682 120.782 120.200 -0.168 0.000 2.051 135 E HA -0.260 4.090 4.350 0.002 0.000 0.192 135 E C 2.109 178.658 176.600 -0.085 0.000 0.991 135 E CA 1.454 57.799 56.400 -0.091 0.000 0.799 135 E CB -0.620 29.053 29.700 -0.045 0.000 0.748 135 E HN 0.460 nan 8.360 nan 0.000 0.449 136 F N 1.403 121.196 119.950 -0.262 0.000 2.126 136 F HA -0.166 4.362 4.527 0.002 0.000 0.299 136 F C 2.217 177.835 175.800 -0.305 0.000 1.096 136 F CA 1.165 58.996 58.000 -0.280 0.000 1.255 136 F CB -0.065 38.682 39.000 -0.423 0.000 0.997 136 F HN -0.090 nan 8.300 nan 0.000 0.479 137 L N -0.082 121.038 121.223 -0.172 0.000 2.156 137 L HA -0.179 4.162 4.340 0.002 0.000 0.208 137 L C 1.969 178.758 176.870 -0.135 0.000 1.095 137 L CA 0.679 55.346 54.840 -0.288 0.000 0.770 137 L CB -0.713 40.823 42.059 -0.872 0.000 0.914 137 L HN 0.108 nan 8.230 nan 0.000 0.439 138 N N 0.318 118.969 118.700 -0.081 0.000 2.309 138 N HA -0.103 4.638 4.740 0.002 0.000 0.182 138 N C 1.786 177.232 175.510 -0.108 0.000 1.018 138 N CA 1.265 54.312 53.050 -0.004 0.000 0.876 138 N CB -0.063 38.420 38.487 -0.007 0.000 0.972 138 N HN 0.294 nan 8.380 nan 0.000 0.434 139 A N 0.162 122.851 122.820 -0.217 0.000 2.016 139 A HA 0.081 4.402 4.320 0.002 0.000 0.217 139 A C 2.095 179.479 177.584 -0.334 0.000 1.162 139 A CA 0.577 52.454 52.037 -0.266 0.000 0.662 139 A CB -0.183 18.615 19.000 -0.337 0.000 0.812 139 A HN 0.205 nan 8.150 nan 0.000 0.450 140 I N -2.531 117.770 120.570 -0.448 0.000 3.081 140 I HA 0.149 4.320 4.170 0.002 0.000 0.274 140 I C -0.143 175.525 176.117 -0.749 0.000 1.178 140 I CA 0.370 61.271 61.300 -0.665 0.000 1.460 140 I CB 0.167 37.617 38.000 -0.917 0.000 1.137 140 I HN 0.157 nan 8.210 nan 0.000 0.443 141 F N 1.396 121.240 119.950 -0.176 0.000 2.532 141 F HA 0.374 4.902 4.527 0.001 0.000 0.321 141 F C -1.762 173.975 175.800 -0.106 0.000 1.089 141 F CA -1.745 56.168 58.000 -0.145 0.000 0.926 141 F CB 1.573 40.468 39.000 -0.175 0.000 1.168 141 F HN -0.274 nan 8.300 nan 0.000 0.459 142 P HA 0.018 nan 4.420 nan 0.000 0.259 142 P C -0.256 177.028 177.300 -0.027 0.000 1.233 142 P CA 0.578 63.690 63.100 0.020 0.000 0.827 142 P CB 0.366 32.075 31.700 0.015 0.000 1.154 143 N N 0.176 118.829 118.700 -0.078 0.000 2.535 143 N HA 0.178 4.919 4.740 0.002 0.000 0.294 143 N C 0.385 175.705 175.510 -0.317 0.000 1.408 143 N CA -0.503 52.427 53.050 -0.200 0.000 0.927 143 N CB -0.248 38.067 38.487 -0.286 0.000 1.276 143 N HN -0.159 nan 8.380 nan 0.000 0.505 144 G N -0.321 108.322 108.800 -0.261 0.000 2.503 144 G HA2 0.575 4.536 3.960 0.002 0.000 0.257 144 G HA3 0.575 4.536 3.960 0.002 0.000 0.257 144 G C -0.819 173.716 174.900 -0.608 0.000 1.214 144 G CA -0.478 44.278 45.100 -0.573 0.000 0.839 144 G HN 0.498 nan 8.290 nan 0.000 0.559 145 A N 0.563 122.898 122.820 -0.808 0.000 2.446 145 A HA 0.768 5.089 4.320 0.002 0.000 0.282 145 A C 0.022 177.245 177.584 -0.603 0.000 1.102 145 A CA -0.036 51.678 52.037 -0.538 0.000 0.737 145 A CB 1.053 19.919 19.000 -0.223 0.000 1.212 145 A HN 1.719 nan 8.150 nan 0.000 0.434 146 A N 2.033 124.519 122.820 -0.556 0.000 2.306 146 A HA 0.861 5.182 4.320 0.002 0.000 0.314 146 A C -1.059 176.280 177.584 -0.408 0.000 1.164 146 A CA -0.235 51.685 52.037 -0.194 0.000 0.822 146 A CB 0.399 19.395 19.000 -0.005 0.000 1.130 146 A HN 0.842 nan 8.150 nan 0.000 0.496 147 Y N -0.523 119.926 120.300 0.248 0.000 2.562 147 Y HA 0.548 5.099 4.550 0.001 0.000 0.345 147 Y C -0.188 175.739 175.900 0.046 0.000 1.045 147 Y CA -0.741 57.449 58.100 0.150 0.000 1.028 147 Y CB 2.156 40.701 38.460 0.141 0.000 1.297 147 Y HN 0.774 nan 8.280 nan 0.000 0.463 148 C N 5.363 124.766 119.300 0.171 0.000 2.344 148 C HA 0.695 5.156 4.460 0.002 0.000 0.326 148 C C -1.168 173.754 174.990 -0.113 0.000 1.201 148 C CA -0.860 58.123 59.018 -0.058 0.000 1.410 148 C CB -0.869 26.878 27.740 0.012 0.000 2.070 148 C HN 0.678 nan 8.230 nan 0.000 0.445 149 M N 5.315 124.761 119.600 -0.256 0.000 2.209 149 M HA 0.579 5.060 4.480 0.002 0.000 0.355 149 M C 0.782 176.586 176.300 -0.826 0.000 1.171 149 M CA 0.623 55.697 55.300 -0.375 0.000 1.069 149 M CB 0.385 32.839 32.600 -0.244 0.000 1.622 149 M HN 1.201 nan 8.290 nan 0.000 0.459 150 G N 3.465 111.944 108.800 -0.535 0.000 2.698 150 G HA2 -0.173 3.788 3.960 0.002 0.000 0.225 150 G HA3 -0.173 3.788 3.960 0.002 0.000 0.225 150 G C -0.732 174.080 174.900 -0.147 0.000 1.345 150 G CA -0.978 43.936 45.100 -0.311 0.000 0.871 150 G HN 0.726 nan 8.290 nan 0.000 0.540 151 R N 0.298 120.775 120.500 -0.037 0.000 2.351 151 R HA 0.303 4.644 4.340 0.002 0.000 0.318 151 R C 1.983 178.250 176.300 -0.055 0.000 1.055 151 R CA 0.099 56.185 56.100 -0.023 0.000 0.968 151 R CB 0.234 30.545 30.300 0.018 0.000 0.974 151 R HN 0.558 nan 8.270 nan 0.000 0.439 152 M N 2.109 121.684 119.600 -0.042 0.000 2.159 152 M HA -0.187 4.294 4.480 0.002 0.000 0.263 152 M C 1.462 177.772 176.300 0.017 0.000 1.063 152 M CA 1.552 56.839 55.300 -0.022 0.000 1.110 152 M CB -0.263 32.358 32.600 0.035 0.000 1.374 152 M HN 0.549 nan 8.290 nan 0.000 0.411 153 N N -0.560 118.155 118.700 0.026 0.000 2.449 153 N HA 0.021 4.762 4.740 0.002 0.000 0.191 153 N C 0.415 175.949 175.510 0.039 0.000 1.161 153 N CA 0.320 53.394 53.050 0.040 0.000 0.863 153 N CB 0.355 38.865 38.487 0.039 0.000 0.980 153 N HN 0.183 nan 8.380 nan 0.000 0.458 154 S N -0.326 115.392 115.700 0.030 0.000 4.185 154 S HA 0.227 4.698 4.470 0.002 0.000 0.278 154 S C -1.659 172.965 174.600 0.041 0.000 1.080 154 S CA -0.627 57.598 58.200 0.043 0.000 1.356 154 S CB -0.084 63.143 63.200 0.045 0.000 1.483 154 S HN 0.103 nan 8.310 nan 0.000 0.715 155 D N 1.299 121.742 120.400 0.072 0.000 2.346 155 D HA 0.438 5.079 4.640 0.002 0.000 0.260 155 D C -0.012 176.363 176.300 0.125 0.000 1.252 155 D CA 0.226 54.292 54.000 0.111 0.000 0.895 155 D CB 0.152 41.040 40.800 0.147 0.000 1.097 155 D HN 0.700 nan 8.370 nan 0.000 0.489 156 C N 1.454 120.756 119.300 0.004 0.000 3.318 156 C HA 0.814 5.275 4.460 0.002 0.000 0.329 156 C C -1.651 173.203 174.990 -0.226 0.000 1.449 156 C CA -1.219 57.667 59.018 -0.220 0.000 1.397 156 C CB 0.557 28.051 27.740 -0.410 0.000 1.810 156 C HN 0.745 nan 8.230 nan 0.000 0.449 157 W N 1.089 121.963 121.300 -0.711 0.000 2.900 157 W HA 0.676 5.336 4.660 0.001 0.000 0.336 157 W C -1.830 174.306 176.519 -0.638 0.000 1.064 157 W CA -0.824 56.211 57.345 -0.517 0.000 1.237 157 W CB 1.059 30.416 29.460 -0.172 0.000 1.391 157 W HN 0.792 nan 8.180 nan 0.000 0.468 158 Y N 6.231 125.951 120.300 -0.967 0.000 2.334 158 Y HA 0.629 5.180 4.550 0.001 0.000 0.328 158 Y C -0.195 174.881 175.900 -1.373 0.000 1.130 158 Y CA -1.022 56.325 58.100 -1.255 0.000 1.163 158 Y CB 1.486 38.943 38.460 -1.672 0.000 1.207 158 Y HN 0.281 nan 8.280 nan 0.000 0.471 159 L N 4.182 124.989 121.223 -0.693 0.000 2.464 159 L HA 0.492 4.833 4.340 0.002 0.000 0.266 159 L C -2.191 174.824 176.870 0.241 0.000 0.965 159 L CA -1.014 53.587 54.840 -0.399 0.000 0.833 159 L CB 1.590 43.349 42.059 -0.499 0.000 1.296 159 L HN 0.622 nan 8.230 nan 0.000 0.405 160 Y N 3.523 123.928 120.300 0.175 0.000 2.338 160 Y HA 0.704 5.255 4.550 0.002 0.000 0.333 160 Y C -0.599 175.374 175.900 0.121 0.000 0.968 160 Y CA -0.131 58.121 58.100 0.255 0.000 1.123 160 Y CB 1.821 40.513 38.460 0.387 0.000 1.165 160 Y HN 0.782 nan 8.280 nan 0.000 0.452 161 T N 5.596 120.057 114.554 -0.155 0.000 2.838 161 T HA 0.581 4.932 4.350 0.002 0.000 0.292 161 T C -1.509 172.930 174.700 -0.436 0.000 1.113 161 T CA -0.695 61.248 62.100 -0.262 0.000 1.008 161 T CB 0.942 69.516 68.868 -0.490 0.000 1.259 161 T HN 0.596 nan 8.240 nan 0.000 0.520 162 L N 2.401 123.336 121.223 -0.481 0.000 2.307 162 L HA 0.459 4.799 4.340 0.002 0.000 0.282 162 L C -0.463 176.034 176.870 -0.622 0.000 1.051 162 L CA -0.755 53.674 54.840 -0.686 0.000 0.804 162 L CB 1.376 42.867 42.059 -0.946 0.000 1.197 162 L HN 0.664 nan 8.230 nan 0.000 0.431 163 D N 2.495 122.545 120.400 -0.582 0.000 2.456 163 D HA 0.324 4.964 4.640 0.002 0.000 0.219 163 D C -0.580 175.514 176.300 -0.344 0.000 1.126 163 D CA -0.087 53.716 54.000 -0.327 0.000 0.890 163 D CB 0.287 40.981 40.800 -0.176 0.000 1.025 163 D HN 0.008 nan 8.370 nan 0.000 0.511 172 Q N 0.044 119.864 119.800 0.034 0.000 2.903 172 Q HA 0.670 5.011 4.340 0.002 0.000 0.277 172 Q C -3.430 172.590 176.000 0.034 0.000 0.933 172 Q CA -1.224 54.587 55.803 0.015 0.000 0.822 172 Q CB -0.519 28.218 28.738 -0.002 0.000 1.693 172 Q HN 0.197 nan 8.270 nan 0.000 0.447 173 P HA 0.835 nan 4.420 nan 0.000 0.301 173 P C -1.477 175.853 177.300 0.049 0.000 1.350 173 P CA -0.266 62.847 63.100 0.022 0.000 0.941 173 P CB 2.026 33.739 31.700 0.023 0.000 1.128 174 D N 0.397 120.825 120.400 0.047 0.000 2.623 174 D HA 0.405 5.046 4.640 0.002 0.000 0.241 174 D C -1.615 174.780 176.300 0.157 0.000 1.241 174 D CA -0.165 53.905 54.000 0.118 0.000 0.788 174 D CB 1.549 42.467 40.800 0.197 0.000 1.413 174 D HN 0.416 nan 8.370 nan 0.000 0.429 175 Q N 0.687 120.587 119.800 0.168 0.000 2.472 175 Q HA 0.600 4.941 4.340 0.002 0.000 0.281 175 Q C -1.690 174.358 176.000 0.080 0.000 0.997 175 Q CA -0.720 55.181 55.803 0.163 0.000 0.828 175 Q CB 1.402 30.224 28.738 0.140 0.000 1.443 175 Q HN 0.376 nan 8.270 nan 0.000 0.390 176 T N 1.779 116.357 114.554 0.039 0.000 3.032 176 T HA 0.590 4.941 4.350 0.002 0.000 0.312 176 T C -1.248 173.377 174.700 -0.126 0.000 1.078 176 T CA -0.580 61.491 62.100 -0.048 0.000 1.028 176 T CB 1.384 70.240 68.868 -0.020 0.000 1.091 176 T HN 0.587 nan 8.240 nan 0.000 0.457 177 L N 2.761 123.866 121.223 -0.197 0.000 2.362 177 L HA 0.702 5.043 4.340 0.002 0.000 0.271 177 L C -1.107 175.715 176.870 -0.080 0.000 1.002 177 L CA -0.197 54.501 54.840 -0.237 0.000 0.818 177 L CB 1.944 43.758 42.059 -0.408 0.000 1.298 177 L HN 0.651 nan 8.230 nan 0.000 0.420 178 Q N 4.978 124.739 119.800 -0.065 0.000 2.375 178 Q HA 0.644 4.985 4.340 0.002 0.000 0.271 178 Q C -1.467 174.549 176.000 0.026 0.000 1.074 178 Q CA -0.597 55.219 55.803 0.022 0.000 0.808 178 Q CB 3.020 31.759 28.738 0.002 0.000 1.327 178 Q HN 0.615 nan 8.270 nan 0.000 0.441 179 I N 3.352 123.988 120.570 0.111 0.000 2.448 179 I HA 0.310 4.481 4.170 0.002 0.000 0.281 179 I C -1.025 175.091 176.117 -0.002 0.000 1.027 179 I CA -0.470 60.846 61.300 0.026 0.000 1.111 179 I CB 1.135 39.085 38.000 -0.085 0.000 1.236 179 I HN 0.352 nan 8.210 nan 0.000 0.452 180 L N 6.965 128.199 121.223 0.019 0.000 2.277 180 L HA 0.568 4.909 4.340 0.002 0.000 0.284 180 L C -0.370 176.480 176.870 -0.033 0.000 1.028 180 L CA -0.302 54.512 54.840 -0.043 0.000 0.835 180 L CB 0.898 43.052 42.059 0.159 0.000 1.215 180 L HN 0.544 nan 8.230 nan 0.000 0.425 181 M N 1.980 121.423 119.600 -0.262 0.000 2.472 181 M HA 0.556 5.037 4.480 0.002 0.000 0.331 181 M C -0.279 175.969 176.300 -0.087 0.000 1.170 181 M CA -0.100 55.134 55.300 -0.109 0.000 1.009 181 M CB 2.205 34.695 32.600 -0.183 0.000 1.672 181 M HN 0.445 nan 8.290 nan 0.000 0.453 182 S N 0.189 115.970 115.700 0.136 0.000 2.661 182 S HA 0.412 4.883 4.470 0.002 0.000 0.285 182 S C -0.834 173.878 174.600 0.186 0.000 1.138 182 S CA -1.014 57.317 58.200 0.218 0.000 0.855 182 S CB 1.669 65.045 63.200 0.292 0.000 1.136 182 S HN 0.791 nan 8.310 nan 0.000 0.484 183 E N 0.409 120.715 120.200 0.176 0.000 2.252 183 E HA -0.207 4.144 4.350 0.002 0.000 0.218 183 E C -0.942 175.742 176.600 0.140 0.000 1.253 183 E CA 0.090 56.579 56.400 0.147 0.000 0.705 183 E CB -1.605 28.183 29.700 0.147 0.000 1.172 183 E HN 0.324 nan 8.360 nan 0.000 0.369 184 L N 0.333 121.634 121.223 0.130 0.000 2.453 184 L HA 0.169 4.510 4.340 0.002 0.000 0.261 184 L C 0.940 177.887 176.870 0.127 0.000 1.179 184 L CA -0.263 54.659 54.840 0.136 0.000 0.813 184 L CB 0.296 42.435 42.059 0.133 0.000 1.110 184 L HN 0.049 nan 8.230 nan 0.000 0.466 185 D N 1.628 122.107 120.400 0.131 0.000 2.434 185 D HA 0.030 4.671 4.640 0.002 0.000 0.252 185 D C -1.700 174.666 176.300 0.110 0.000 1.185 185 D CA -1.248 52.815 54.000 0.104 0.000 0.886 185 D CB 1.103 41.958 40.800 0.091 0.000 1.148 185 D HN 0.202 nan 8.370 nan 0.000 0.483 186 P HA -0.176 nan 4.420 nan 0.000 0.216 186 P C 0.837 178.179 177.300 0.071 0.000 1.150 186 P CA 1.760 64.906 63.100 0.077 0.000 0.843 186 P CB 0.154 31.880 31.700 0.042 0.000 0.787 187 A N -0.945 121.904 122.820 0.049 0.000 1.930 187 A HA -0.126 4.195 4.320 0.002 0.000 0.217 187 A C 2.293 179.902 177.584 0.042 0.000 1.175 187 A CA 1.568 53.621 52.037 0.025 0.000 0.627 187 A CB -1.548 17.457 19.000 0.008 0.000 0.815 187 A HN 0.035 nan 8.150 nan 0.000 0.443 188 V N -0.106 119.862 119.914 0.090 0.000 2.379 188 V HA -0.227 3.894 4.120 0.002 0.000 0.245 188 V C 2.571 178.823 176.094 0.263 0.000 1.044 188 V CA 1.792 64.177 62.300 0.142 0.000 1.036 188 V CB -0.601 31.339 31.823 0.195 0.000 0.664 188 V HN 0.487 nan 8.190 nan 0.000 0.453 189 M N -0.183 119.602 119.600 0.307 0.000 2.374 189 M HA -0.142 4.339 4.480 0.002 0.000 0.264 189 M C 1.891 178.456 176.300 0.442 0.000 1.067 189 M CA 1.421 56.986 55.300 0.442 0.000 1.103 189 M CB -1.372 31.419 32.600 0.319 0.000 1.402 189 M HN 0.442 nan 8.290 nan 0.000 0.444 190 D N 0.258 120.793 120.400 0.226 0.000 2.218 190 D HA -0.169 4.472 4.640 0.002 0.000 0.204 190 D C 1.878 178.237 176.300 0.099 0.000 0.976 190 D CA 1.040 55.115 54.000 0.125 0.000 0.853 190 D CB 0.202 40.980 40.800 -0.037 0.000 0.939 190 D HN 0.460 nan 8.370 nan 0.000 0.481 191 Q N -0.981 118.739 119.800 -0.134 0.000 2.224 191 Q HA -0.073 4.268 4.340 0.002 0.000 0.203 191 Q C 0.545 176.246 176.000 -0.499 0.000 0.970 191 Q CA 0.646 56.184 55.803 -0.442 0.000 0.865 191 Q CB -0.037 28.189 28.738 -0.853 0.000 0.922 191 Q HN 0.423 nan 8.270 nan 0.000 0.445 192 F N -0.212 119.839 119.950 0.168 0.000 2.873 192 F HA 0.220 4.748 4.527 0.002 0.000 0.289 192 F C -0.480 175.354 175.800 0.056 0.000 1.206 192 F CA -0.421 57.646 58.000 0.112 0.000 1.401 192 F CB 0.027 39.066 39.000 0.065 0.000 0.996 192 F HN -0.086 nan 8.300 nan 0.000 0.511 193 Y N -0.060 120.319 120.300 0.131 0.000 2.409 193 Y HA 0.449 4.999 4.550 0.001 0.000 0.343 193 Y C 0.319 176.268 175.900 0.081 0.000 0.973 193 Y CA -1.626 56.544 58.100 0.116 0.000 1.064 193 Y CB 1.383 39.885 38.460 0.070 0.000 1.207 193 Y HN -0.039 nan 8.280 nan 0.000 0.452 194 M N 4.134 123.862 119.600 0.214 0.000 2.252 194 M HA 0.136 4.617 4.480 0.002 0.000 0.348 194 M C -0.696 175.674 176.300 0.118 0.000 1.334 194 M CA 1.002 56.385 55.300 0.139 0.000 1.071 194 M CB 0.213 32.879 32.600 0.109 0.000 1.763 194 M HN 0.540 nan 8.290 nan 0.000 0.452 195 K N 2.094 122.540 120.400 0.076 0.000 2.464 195 K HA 0.308 4.629 4.320 0.002 0.000 0.253 195 K C -1.301 175.319 176.600 0.033 0.000 0.933 195 K CA -0.954 55.363 56.287 0.049 0.000 0.801 195 K CB 1.911 34.429 32.500 0.031 0.000 1.271 195 K HN 0.563 nan 8.250 nan 0.000 0.430 196 D N 1.043 121.458 120.400 0.025 0.000 2.450 196 D HA 0.046 4.687 4.640 0.002 0.000 0.247 196 D C 1.133 177.439 176.300 0.012 0.000 1.162 196 D CA 1.512 55.523 54.000 0.018 0.000 0.879 196 D CB 1.147 41.956 40.800 0.015 0.000 1.163 196 D HN 0.884 nan 8.370 nan 0.000 0.472 197 G N 1.576 110.382 108.800 0.010 0.000 2.225 197 G HA2 -0.264 3.697 3.960 0.002 0.000 0.254 197 G HA3 -0.264 3.697 3.960 0.002 0.000 0.254 197 G C 0.254 175.157 174.900 0.006 0.000 0.988 197 G CA 0.012 45.115 45.100 0.006 0.000 0.625 197 G HN 0.503 nan 8.290 nan 0.000 0.527 198 V N 2.657 122.577 119.914 0.009 0.000 2.357 198 V HA 0.651 4.772 4.120 0.002 0.000 0.284 198 V C 0.939 177.045 176.094 0.019 0.000 1.018 198 V CA -0.003 62.303 62.300 0.010 0.000 0.841 198 V CB 1.093 32.918 31.823 0.003 0.000 0.991 198 V HN 0.724 nan 8.190 nan 0.000 0.437 199 T N 2.350 116.916 114.554 0.020 0.000 2.810 199 T HA 0.577 4.928 4.350 0.002 0.000 0.277 199 T C 1.422 176.151 174.700 0.049 0.000 0.973 199 T CA 0.152 62.267 62.100 0.024 0.000 0.949 199 T CB 1.631 70.508 68.868 0.014 0.000 1.075 199 T HN 0.663 nan 8.240 nan 0.000 0.537 200 A N 0.249 123.099 122.820 0.050 0.000 1.898 200 A HA -0.012 4.309 4.320 0.002 0.000 0.216 200 A C 2.355 180.019 177.584 0.133 0.000 1.181 200 A CA 1.777 53.877 52.037 0.106 0.000 0.620 200 A CB -0.972 18.038 19.000 0.016 0.000 0.819 200 A HN 0.954 nan 8.150 nan 0.000 0.442 201 K N -0.446 119.996 120.400 0.070 0.000 2.097 201 K HA -0.207 4.114 4.320 0.002 0.000 0.206 201 K C 1.255 177.897 176.600 0.069 0.000 1.049 201 K CA 1.695 58.022 56.287 0.067 0.000 0.933 201 K CB -0.209 32.312 32.500 0.036 0.000 0.717 201 K HN 0.406 nan 8.250 nan 0.000 0.442 202 D N 0.272 120.702 120.400 0.051 0.000 2.097 202 D HA -0.142 4.499 4.640 0.002 0.000 0.195 202 D C 2.003 178.319 176.300 0.026 0.000 0.989 202 D CA 1.149 55.167 54.000 0.030 0.000 0.827 202 D CB -0.270 40.538 40.800 0.014 0.000 0.966 202 D HN 0.033 nan 8.370 nan 0.000 0.456 203 V N 1.195 121.135 119.914 0.043 0.000 2.295 203 V HA -0.240 3.881 4.120 0.002 0.000 0.246 203 V C 2.530 178.643 176.094 0.032 0.000 1.049 203 V CA 1.967 64.265 62.300 -0.002 0.000 1.024 203 V CB -0.932 30.908 31.823 0.027 0.000 0.648 203 V HN 0.218 nan 8.190 nan 0.000 0.447 204 T N -0.334 114.314 114.554 0.157 0.000 2.720 204 T HA -0.270 4.081 4.350 0.002 0.000 0.268 204 T C 2.004 176.772 174.700 0.112 0.000 1.037 204 T CA 2.045 64.261 62.100 0.194 0.000 1.144 204 T CB -0.248 68.775 68.868 0.258 0.000 0.864 204 T HN 0.453 nan 8.240 nan 0.000 0.444 205 R N 0.885 121.431 120.500 0.075 0.000 2.064 205 R HA -0.083 4.258 4.340 0.002 0.000 0.228 205 R C 2.384 178.688 176.300 0.007 0.000 1.144 205 R CA 1.356 57.483 56.100 0.045 0.000 0.932 205 R CB -0.098 30.223 30.300 0.034 0.000 0.833 205 R HN 0.281 nan 8.270 nan 0.000 0.429 206 E N 0.799 120.989 120.200 -0.018 0.000 2.118 206 E HA -0.159 4.192 4.350 0.002 0.000 0.195 206 E C 1.935 178.489 176.600 -0.076 0.000 0.992 206 E CA 1.664 58.034 56.400 -0.049 0.000 0.804 206 E CB -0.229 29.432 29.700 -0.065 0.000 0.741 206 E HN 0.499 nan 8.360 nan 0.000 0.458 207 S N -0.563 115.084 115.700 -0.089 0.000 2.447 207 S HA 0.041 4.512 4.470 0.002 0.000 0.233 207 S C 1.748 176.285 174.600 -0.104 0.000 1.006 207 S CA 1.113 59.248 58.200 -0.108 0.000 0.957 207 S CB 0.021 63.186 63.200 -0.058 0.000 0.773 207 S HN 0.385 nan 8.310 nan 0.000 0.507 208 G N 0.849 109.612 108.800 -0.061 0.000 2.176 208 G HA2 -0.227 3.734 3.960 0.002 0.000 0.232 208 G HA3 -0.227 3.734 3.960 0.002 0.000 0.232 208 G C 0.628 175.511 174.900 -0.028 0.000 0.986 208 G CA 0.208 45.267 45.100 -0.068 0.000 0.643 208 G HN 0.517 nan 8.290 nan 0.000 0.522 209 I N 0.304 120.894 120.570 0.034 0.000 2.179 209 I HA -0.150 4.021 4.170 0.002 0.000 0.242 209 I C 2.783 179.097 176.117 0.329 0.000 1.088 209 I CA 1.787 63.202 61.300 0.192 0.000 1.357 209 I CB -0.320 37.843 38.000 0.271 0.000 1.051 209 I HN 0.311 nan 8.210 nan 0.000 0.409 210 R N 1.054 121.706 120.500 0.254 0.000 2.119 210 R HA -0.229 4.112 4.340 0.002 0.000 0.246 210 R C 0.921 177.379 176.300 0.263 0.000 1.146 210 R CA 2.096 58.364 56.100 0.280 0.000 0.962 210 R CB -0.189 30.209 30.300 0.164 0.000 0.863 210 R HN 0.368 nan 8.270 nan 0.000 0.442 211 D N 0.205 120.683 120.400 0.131 0.000 2.325 211 D HA 0.013 4.654 4.640 0.002 0.000 0.225 211 D C 1.518 177.793 176.300 -0.042 0.000 1.096 211 D CA 0.084 54.110 54.000 0.044 0.000 0.844 211 D CB 0.256 41.059 40.800 0.004 0.000 0.925 211 D HN 0.317 nan 8.370 nan 0.000 0.513 212 L N -0.160 121.031 121.223 -0.054 0.000 2.056 212 L HA 0.014 4.355 4.340 0.002 0.000 0.207 212 L C 0.992 177.620 176.870 -0.403 0.000 1.078 212 L CA 1.073 55.783 54.840 -0.217 0.000 0.749 212 L CB 0.131 42.105 42.059 -0.142 0.000 0.901 212 L HN -0.044 nan 8.230 nan 0.000 0.433 213 I N 0.860 121.053 120.570 -0.627 0.000 2.641 213 I HA 0.216 4.387 4.170 0.002 0.000 0.275 213 I C -2.273 173.714 176.117 -0.216 0.000 1.129 213 I CA -1.715 59.219 61.300 -0.610 0.000 1.094 213 I CB 1.531 38.778 38.000 -1.254 0.000 1.232 213 I HN -0.128 nan 8.210 nan 0.000 0.503 214 P HA 0.055 nan 4.420 nan 0.000 0.268 214 P C 0.789 178.118 177.300 0.048 0.000 1.208 214 P CA 0.662 63.769 63.100 0.011 0.000 0.777 214 P CB 0.872 32.562 31.700 -0.018 0.000 0.875 215 G N 0.538 109.387 108.800 0.081 0.000 2.147 215 G HA2 -0.180 3.781 3.960 0.002 0.000 0.244 215 G HA3 -0.180 3.781 3.960 0.002 0.000 0.244 215 G C 0.073 175.051 174.900 0.131 0.000 1.005 215 G CA 0.026 45.176 45.100 0.084 0.000 0.713 215 G HN 0.638 nan 8.290 nan 0.000 0.515 216 S N -1.406 114.416 115.700 0.203 0.000 2.638 216 S HA 0.687 5.158 4.470 0.002 0.000 0.298 216 S C 0.326 175.036 174.600 0.185 0.000 1.111 216 S CA -0.628 57.732 58.200 0.268 0.000 1.027 216 S CB 2.465 65.999 63.200 0.557 0.000 1.064 216 S HN 0.588 nan 8.310 nan 0.000 0.525 217 V N 3.076 123.074 119.914 0.139 0.000 2.406 217 V HA 0.380 4.501 4.120 0.002 0.000 0.272 217 V C -0.298 175.810 176.094 0.024 0.000 1.043 217 V CA -0.211 62.133 62.300 0.074 0.000 0.915 217 V CB 0.321 32.180 31.823 0.060 0.000 0.988 217 V HN 0.661 nan 8.190 nan 0.000 0.466 218 I N 4.150 124.717 120.570 -0.003 0.000 2.441 218 I HA 0.450 4.621 4.170 0.002 0.000 0.295 218 I C -0.727 175.338 176.117 -0.087 0.000 0.994 218 I CA -0.420 60.829 61.300 -0.086 0.000 1.144 218 I CB 2.016 39.979 38.000 -0.061 0.000 1.314 218 I HN 0.510 nan 8.210 nan 0.000 0.445 219 D N 5.619 125.935 120.400 -0.141 0.000 2.469 219 D HA 0.650 5.291 4.640 0.002 0.000 0.251 219 D C -1.034 175.148 176.300 -0.196 0.000 1.173 219 D CA -0.129 53.788 54.000 -0.137 0.000 0.882 219 D CB 1.521 42.243 40.800 -0.131 0.000 1.129 219 D HN 0.633 nan 8.370 nan 0.000 0.549 220 A N 2.611 125.314 122.820 -0.194 0.000 2.384 220 A HA 0.865 5.186 4.320 0.002 0.000 0.312 220 A C -0.528 176.857 177.584 -0.331 0.000 1.113 220 A CA -0.571 51.273 52.037 -0.322 0.000 0.779 220 A CB 1.876 20.733 19.000 -0.240 0.000 1.307 220 A HN 0.403 nan 8.150 nan 0.000 0.436 221 T N 2.293 116.544 114.554 -0.506 0.000 2.952 221 T HA 0.481 4.832 4.350 0.002 0.000 0.305 221 T C -0.861 173.517 174.700 -0.537 0.000 1.064 221 T CA -0.458 61.342 62.100 -0.500 0.000 1.008 221 T CB 1.140 69.635 68.868 -0.622 0.000 1.078 221 T HN 0.548 nan 8.240 nan 0.000 0.459 222 M N 3.306 122.699 119.600 -0.345 0.000 2.129 222 M HA 0.475 4.956 4.480 0.002 0.000 0.348 222 M C -0.914 175.219 176.300 -0.280 0.000 1.116 222 M CA -0.589 54.646 55.300 -0.108 0.000 1.022 222 M CB 0.473 33.109 32.600 0.060 0.000 1.599 222 M HN 0.527 nan 8.290 nan 0.000 0.449 223 F N 1.882 121.873 119.950 0.067 0.000 2.371 223 F HA 0.285 4.813 4.527 0.002 0.000 0.329 223 F C 1.182 177.009 175.800 0.045 0.000 1.107 223 F CA -0.224 57.801 58.000 0.042 0.000 1.137 223 F CB 0.621 39.641 39.000 0.034 0.000 1.214 223 F HN 0.521 nan 8.300 nan 0.000 0.536 224 N N 3.305 122.139 118.700 0.223 0.000 2.422 224 N HA 0.246 4.987 4.740 0.002 0.000 0.266 224 N C -1.603 173.992 175.510 0.143 0.000 1.007 224 N CA -1.407 51.730 53.050 0.145 0.000 0.941 224 N CB 1.302 39.852 38.487 0.104 0.000 1.115 224 N HN 0.426 nan 8.380 nan 0.000 0.492 225 P HA 0.130 nan 4.420 nan 0.000 0.239 225 P C 0.125 177.495 177.300 0.117 0.000 1.188 225 P CA 0.135 63.313 63.100 0.129 0.000 0.794 225 P CB 0.101 31.887 31.700 0.143 0.000 0.937 226 C N -2.385 116.949 119.300 0.055 0.000 3.171 226 C HA 0.932 5.393 4.460 0.002 0.000 0.308 226 C C -0.089 174.931 174.990 0.050 0.000 1.334 226 C CA -0.066 58.894 59.018 -0.097 0.000 1.473 226 C CB 1.392 28.744 27.740 -0.646 0.000 1.866 226 C HN 0.566 nan 8.230 nan 0.000 0.465 227 G N 0.063 108.919 108.800 0.094 0.000 2.484 227 G HA2 0.439 4.400 3.960 0.002 0.000 0.685 227 G HA3 0.439 4.400 3.960 0.002 0.000 0.685 227 G C -1.692 173.510 174.900 0.504 0.000 1.294 227 G CA -0.121 45.130 45.100 0.251 0.000 0.879 227 G HN 2.375 nan 8.290 nan 0.000 0.646 228 Y N 0.205 120.694 120.300 0.314 0.000 2.519 228 Y HA 0.722 5.273 4.550 0.001 0.000 0.336 228 Y C -0.554 175.487 175.900 0.235 0.000 1.089 228 Y CA -0.363 57.906 58.100 0.280 0.000 1.025 228 Y CB 2.089 40.685 38.460 0.226 0.000 1.318 228 Y HN 1.048 nan 8.280 nan 0.000 0.452 229 S N 5.319 120.861 115.700 -0.264 0.000 2.546 229 S HA 0.817 5.288 4.470 0.002 0.000 0.274 229 S C -1.422 172.809 174.600 -0.616 0.000 1.121 229 S CA -0.693 57.361 58.200 -0.244 0.000 0.887 229 S CB 1.752 65.106 63.200 0.258 0.000 1.094 229 S HN 0.769 nan 8.310 nan 0.000 0.474 230 M N 1.236 120.539 119.600 -0.495 0.000 2.578 230 M HA 0.713 5.194 4.480 0.002 0.000 0.276 230 M C -2.043 174.060 176.300 -0.329 0.000 1.245 230 M CA -0.541 54.520 55.300 -0.398 0.000 0.871 230 M CB 1.333 33.747 32.600 -0.309 0.000 1.722 230 M HN 0.270 nan 8.290 nan 0.000 0.473 231 N N 0.344 118.868 118.700 -0.293 0.000 2.258 231 N HA 0.856 5.597 4.740 0.002 0.000 0.299 231 N C -1.351 173.935 175.510 -0.374 0.000 1.047 231 N CA -0.283 52.652 53.050 -0.193 0.000 0.814 231 N CB 2.445 40.857 38.487 -0.125 0.000 1.413 231 N HN 1.082 nan 8.380 nan 0.000 0.478 232 G N 0.551 109.005 108.800 -0.576 0.000 2.542 232 G HA2 0.760 4.721 3.960 0.002 0.000 0.311 232 G HA3 0.760 4.721 3.960 0.002 0.000 0.311 232 G C -0.873 173.961 174.900 -0.111 0.000 1.298 232 G CA -0.429 44.226 45.100 -0.742 0.000 0.973 232 G HN 0.341 nan 8.290 nan 0.000 0.487 233 M N 1.135 120.810 119.600 0.126 0.000 2.433 233 M HA 0.435 4.916 4.480 0.002 0.000 0.290 233 M C -0.606 175.831 176.300 0.228 0.000 1.173 233 M CA -0.726 54.715 55.300 0.234 0.000 0.905 233 M CB 3.289 36.007 32.600 0.195 0.000 1.692 233 M HN 0.330 nan 8.290 nan 0.000 0.462 234 K N -0.118 120.411 120.400 0.213 0.000 2.238 234 K HA 0.469 4.790 4.320 0.002 0.000 0.239 234 K C 0.828 177.500 176.600 0.121 0.000 0.987 234 K CA -0.494 55.888 56.287 0.158 0.000 0.857 234 K CB 1.809 34.391 32.500 0.137 0.000 1.154 234 K HN 0.791 nan 8.250 nan 0.000 0.439 235 S N 0.133 115.888 115.700 0.093 0.000 2.399 235 S HA -0.183 4.288 4.470 0.002 0.000 0.231 235 S C 1.299 175.944 174.600 0.074 0.000 1.022 235 S CA 1.782 60.028 58.200 0.077 0.000 0.983 235 S CB -0.426 62.810 63.200 0.061 0.000 0.803 235 S HN 0.796 nan 8.310 nan 0.000 0.480 236 D N 0.903 121.345 120.400 0.071 0.000 2.378 236 D HA 0.177 4.818 4.640 0.002 0.000 0.227 236 D C 1.429 177.775 176.300 0.077 0.000 1.012 236 D CA 0.821 54.859 54.000 0.064 0.000 0.905 236 D CB -0.794 40.036 40.800 0.049 0.000 0.895 236 D HN 0.701 nan 8.370 nan 0.000 0.532 237 G N -0.910 107.949 108.800 0.098 0.000 2.179 237 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 237 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 237 G C 0.339 175.323 174.900 0.141 0.000 0.990 237 G CA 0.104 45.275 45.100 0.118 0.000 0.646 237 G HN 0.442 nan 8.290 nan 0.000 0.517 238 T N 1.204 115.830 114.554 0.120 0.000 2.930 238 T HA 0.521 4.872 4.350 0.002 0.000 0.306 238 T C -0.136 174.676 174.700 0.187 0.000 1.045 238 T CA 1.031 63.189 62.100 0.097 0.000 1.134 238 T CB 0.712 69.618 68.868 0.064 0.000 0.961 238 T HN 0.956 nan 8.240 nan 0.000 0.545 239 Y N 0.875 121.211 120.300 0.060 0.000 2.581 239 Y HA 0.813 5.363 4.550 0.001 0.000 0.345 239 Y C -1.724 174.251 175.900 0.125 0.000 1.036 239 Y CA -1.871 56.244 58.100 0.025 0.000 1.042 239 Y CB 1.473 39.697 38.460 -0.394 0.000 1.289 239 Y HN 0.754 nan 8.280 nan 0.000 0.471 240 W N 1.096 122.317 121.300 -0.132 0.000 3.213 240 W HA 0.658 5.319 4.660 0.002 0.000 0.318 240 W C -2.301 174.203 176.519 -0.025 0.000 1.248 240 W CA -1.138 56.034 57.345 -0.289 0.000 1.187 240 W CB 1.267 30.528 29.460 -0.331 0.000 1.403 240 W HN 0.931 nan 8.180 nan 0.000 0.556 241 T N 1.971 116.516 114.554 -0.014 0.000 2.982 241 T HA 0.699 5.050 4.350 0.002 0.000 0.321 241 T C -1.645 172.967 174.700 -0.146 0.000 1.229 241 T CA -0.341 61.740 62.100 -0.031 0.000 1.044 241 T CB 1.273 70.320 68.868 0.298 0.000 1.184 241 T HN 0.422 nan 8.240 nan 0.000 0.477 242 I N 3.770 124.181 120.570 -0.265 0.000 2.545 242 I HA 0.484 4.655 4.170 0.002 0.000 0.292 242 I C -1.020 174.807 176.117 -0.484 0.000 1.040 242 I CA -0.871 60.324 61.300 -0.176 0.000 1.068 242 I CB 2.143 40.223 38.000 0.133 0.000 1.251 242 I HN 0.733 nan 8.210 nan 0.000 0.424 243 H N 5.789 124.873 119.070 0.023 0.000 2.689 243 H HA 0.612 5.169 4.556 0.001 0.000 0.346 243 H C -1.024 174.282 175.328 -0.038 0.000 1.037 243 H CA -0.421 55.650 56.048 0.037 0.000 1.234 243 H CB 1.995 31.787 29.762 0.050 0.000 1.572 243 H HN 0.344 nan 8.280 nan 0.000 0.524 244 I N 2.677 123.289 120.570 0.070 0.000 2.436 244 I HA 0.284 4.455 4.170 0.002 0.000 0.289 244 I C -0.398 175.747 176.117 0.047 0.000 1.010 244 I CA -0.489 60.770 61.300 -0.068 0.000 1.098 244 I CB 2.056 39.852 38.000 -0.341 0.000 1.266 244 I HN 0.554 nan 8.210 nan 0.000 0.434 245 T N 7.487 122.088 114.554 0.078 0.000 2.963 245 T HA 0.242 4.592 4.350 0.002 0.000 0.343 245 T C -1.638 173.103 174.700 0.068 0.000 1.146 245 T CA -1.149 61.025 62.100 0.122 0.000 1.016 245 T CB 1.289 70.304 68.868 0.245 0.000 1.046 245 T HN 0.462 nan 8.240 nan 0.000 0.496 246 P HA -0.029 nan 4.420 nan 0.000 0.219 246 P C 0.128 177.434 177.300 0.011 0.000 1.150 246 P CA 0.531 63.651 63.100 0.034 0.000 0.814 246 P CB 0.281 31.963 31.700 -0.029 0.000 0.787 247 E N 2.186 122.292 120.200 -0.158 0.000 2.765 247 E HA -0.084 4.267 4.350 0.002 0.000 0.256 247 E C -1.180 175.225 176.600 -0.326 0.000 0.935 247 E CA -0.378 55.836 56.400 -0.309 0.000 0.954 247 E CB -0.196 28.990 29.700 -0.858 0.000 0.908 247 E HN 0.318 nan 8.360 nan 0.000 0.500 248 P HA -0.201 nan 4.420 nan 0.000 0.218 248 P C 0.371 177.615 177.300 -0.094 0.000 1.148 248 P CA 1.250 64.309 63.100 -0.067 0.000 0.822 248 P CB 0.397 32.091 31.700 -0.011 0.000 0.784 249 E N -0.556 119.529 120.200 -0.191 0.000 2.268 249 E HA -0.080 4.271 4.350 0.002 0.000 0.195 249 E C 0.718 177.390 176.600 0.121 0.000 0.995 249 E CA 0.987 57.373 56.400 -0.023 0.000 0.836 249 E CB -0.551 29.211 29.700 0.104 0.000 0.763 249 E HN 0.547 nan 8.360 nan 0.000 0.491 250 F N -1.897 118.100 119.950 0.078 0.000 2.481 250 F HA 0.363 4.891 4.527 0.001 0.000 0.386 250 F C -0.281 175.585 175.800 0.111 0.000 1.454 250 F CA -1.223 56.821 58.000 0.073 0.000 1.092 250 F CB -0.665 38.352 39.000 0.028 0.000 1.346 250 F HN -0.210 nan 8.300 nan 0.000 0.511 251 S N 0.644 116.392 115.700 0.081 0.000 2.558 251 S HA 0.329 4.800 4.470 0.002 0.000 0.293 251 S C -0.939 173.821 174.600 0.267 0.000 1.292 251 S CA 0.162 58.434 58.200 0.120 0.000 1.063 251 S CB 0.953 64.205 63.200 0.086 0.000 0.831 251 S HN 0.580 nan 8.310 nan 0.000 0.499 252 Y N 1.222 121.556 120.300 0.057 0.000 2.480 252 Y HA 0.520 5.071 4.550 0.001 0.000 0.329 252 Y C -1.635 174.236 175.900 -0.048 0.000 1.127 252 Y CA -0.921 57.204 58.100 0.042 0.000 1.037 252 Y CB 1.489 40.005 38.460 0.094 0.000 1.320 252 Y HN 0.711 nan 8.280 nan 0.000 0.446 253 V N 4.696 124.214 119.914 -0.660 0.000 2.623 253 V HA 0.608 4.729 4.120 0.002 0.000 0.304 253 V C -0.964 174.694 176.094 -0.725 0.000 1.054 253 V CA -0.604 61.306 62.300 -0.649 0.000 0.882 253 V CB 1.899 33.197 31.823 -0.875 0.000 1.002 253 V HN 0.798 nan 8.190 nan 0.000 0.424 254 S N 4.242 119.707 115.700 -0.392 0.000 2.503 254 S HA 0.870 5.341 4.470 0.002 0.000 0.301 254 S C -1.121 173.475 174.600 -0.007 0.000 1.087 254 S CA -0.591 57.514 58.200 -0.158 0.000 1.042 254 S CB 1.962 65.219 63.200 0.094 0.000 1.043 254 S HN 0.754 nan 8.310 nan 0.000 0.489 255 F N 1.423 121.322 119.950 -0.085 0.000 2.547 255 F HA 0.711 5.239 4.527 0.001 0.000 0.316 255 F C -0.679 175.141 175.800 0.034 0.000 1.121 255 F CA -0.414 57.587 58.000 0.000 0.000 0.911 255 F CB 1.640 40.630 39.000 -0.017 0.000 1.179 255 F HN 0.905 nan 8.300 nan 0.000 0.443 256 E N 3.997 123.828 120.200 -0.614 0.000 2.343 256 E HA 0.553 4.904 4.350 0.002 0.000 0.278 256 E C -1.858 174.401 176.600 -0.568 0.000 0.910 256 E CA -0.575 55.614 56.400 -0.352 0.000 0.757 256 E CB 2.457 32.129 29.700 -0.046 0.000 1.218 256 E HN 0.758 nan 8.360 nan 0.000 0.435 257 T N 1.273 115.558 114.554 -0.448 0.000 2.830 257 T HA 0.225 4.575 4.350 0.002 0.000 0.322 257 T C -1.012 173.363 174.700 -0.542 0.000 1.501 257 T CA -0.542 61.196 62.100 -0.603 0.000 1.036 257 T CB 0.840 69.526 68.868 -0.304 0.000 1.379 257 T HN 0.600 nan 8.240 nan 0.000 0.493 258 N N 2.668 120.950 118.700 -0.698 0.000 2.214 258 N HA 0.149 4.890 4.740 0.002 0.000 0.214 258 N C 0.205 175.643 175.510 -0.120 0.000 1.132 258 N CA -0.410 52.450 53.050 -0.317 0.000 0.856 258 N CB -0.280 38.075 38.487 -0.220 0.000 1.020 258 N HN 0.443 nan 8.380 nan 0.000 0.509 259 L N 1.594 122.754 121.223 -0.106 0.000 2.628 259 L HA 0.080 4.421 4.340 0.002 0.000 0.274 259 L C 0.360 177.283 176.870 0.090 0.000 1.209 259 L CA 0.189 55.019 54.840 -0.016 0.000 0.930 259 L CB 0.208 42.244 42.059 -0.038 0.000 1.183 259 L HN 0.151 nan 8.230 nan 0.000 0.492 260 S N 4.820 120.541 115.700 0.035 0.000 2.528 260 S HA 0.392 4.863 4.470 0.002 0.000 0.277 260 S C -0.455 174.088 174.600 -0.096 0.000 1.297 260 S CA -0.511 57.709 58.200 0.033 0.000 1.052 260 S CB 0.109 63.316 63.200 0.012 0.000 0.917 260 S HN 0.740 nan 8.310 nan 0.000 0.492 261 Q N 2.694 122.356 119.800 -0.231 0.000 2.377 261 Q HA 0.271 4.612 4.340 0.002 0.000 0.279 261 Q C 0.383 176.141 176.000 -0.403 0.000 1.049 261 Q CA -0.659 54.856 55.803 -0.480 0.000 0.825 261 Q CB 1.463 29.586 28.738 -1.025 0.000 1.401 261 Q HN 0.635 nan 8.270 nan 0.000 0.404 262 T N 0.088 114.471 114.554 -0.286 0.000 2.904 262 T HA -0.007 4.344 4.350 0.002 0.000 0.267 262 T C 0.655 175.238 174.700 -0.195 0.000 1.059 262 T CA 1.153 63.147 62.100 -0.178 0.000 1.137 262 T CB 0.171 68.963 68.868 -0.127 0.000 0.879 262 T HN 0.410 nan 8.240 nan 0.000 0.467 263 S N -0.817 114.702 115.700 -0.303 0.000 2.572 263 S HA 0.432 4.903 4.470 0.002 0.000 0.274 263 S C -0.813 173.554 174.600 -0.388 0.000 1.150 263 S CA -0.753 57.307 58.200 -0.234 0.000 0.944 263 S CB 0.774 63.894 63.200 -0.134 0.000 1.071 263 S HN 0.231 nan 8.310 nan 0.000 0.479 264 Y N 2.197 122.444 120.300 -0.088 0.000 2.466 264 Y HA 0.125 4.676 4.550 0.001 0.000 0.272 264 Y C 1.494 177.318 175.900 -0.126 0.000 1.169 264 Y CA -0.050 57.986 58.100 -0.107 0.000 1.285 264 Y CB 0.049 38.447 38.460 -0.104 0.000 1.078 264 Y HN 0.602 nan 8.280 nan 0.000 0.523 265 D N 0.382 120.762 120.400 -0.033 0.000 2.116 265 D HA -0.236 4.405 4.640 0.002 0.000 0.193 265 D C 1.828 178.063 176.300 -0.108 0.000 0.998 265 D CA 1.873 55.834 54.000 -0.066 0.000 0.836 265 D CB -0.241 40.521 40.800 -0.063 0.000 0.951 265 D HN 0.331 nan 8.370 nan 0.000 0.449 266 D N -0.454 119.871 120.400 -0.124 0.000 2.078 266 D HA -0.133 4.508 4.640 0.002 0.000 0.193 266 D C 1.951 178.151 176.300 -0.166 0.000 0.990 266 D CA 0.559 54.475 54.000 -0.140 0.000 0.827 266 D CB -0.277 40.437 40.800 -0.144 0.000 0.975 266 D HN 0.079 nan 8.370 nan 0.000 0.451 267 L N 0.527 121.651 121.223 -0.165 0.000 2.012 267 L HA -0.090 4.251 4.340 0.002 0.000 0.210 267 L C 2.286 178.992 176.870 -0.274 0.000 1.073 267 L CA 1.568 56.289 54.840 -0.198 0.000 0.748 267 L CB -0.646 41.347 42.059 -0.109 0.000 0.891 267 L HN 0.230 nan 8.230 nan 0.000 0.431 268 I N -0.893 119.542 120.570 -0.224 0.000 2.208 268 I HA -0.327 3.844 4.170 0.002 0.000 0.245 268 I C 2.642 178.541 176.117 -0.363 0.000 1.097 268 I CA 1.282 62.396 61.300 -0.309 0.000 1.363 268 I CB -0.388 37.478 38.000 -0.224 0.000 1.051 268 I HN 0.276 nan 8.210 nan 0.000 0.413 269 R N 0.753 121.088 120.500 -0.275 0.000 2.083 269 R HA -0.208 4.133 4.340 0.002 0.000 0.237 269 R C 2.347 178.495 176.300 -0.253 0.000 1.137 269 R CA 1.497 57.447 56.100 -0.250 0.000 0.951 269 R CB -0.326 29.870 30.300 -0.173 0.000 0.851 269 R HN 0.195 nan 8.270 nan 0.000 0.434 270 K N 0.303 120.554 120.400 -0.248 0.000 2.009 270 K HA -0.141 4.180 4.320 0.002 0.000 0.210 270 K C 2.010 178.435 176.600 -0.291 0.000 1.049 270 K CA 1.467 57.608 56.287 -0.244 0.000 0.929 270 K CB -0.258 32.098 32.500 -0.240 0.000 0.714 270 K HN -0.050 nan 8.250 nan 0.000 0.440 271 V N 0.159 119.848 119.914 -0.374 0.000 2.287 271 V HA -0.255 3.866 4.120 0.002 0.000 0.248 271 V C 2.154 178.083 176.094 -0.274 0.000 1.053 271 V CA 1.809 63.885 62.300 -0.373 0.000 1.027 271 V CB -0.397 31.057 31.823 -0.615 0.000 0.646 271 V HN 0.137 nan 8.190 nan 0.000 0.447 272 V N -0.034 119.644 119.914 -0.393 0.000 2.407 272 V HA -0.234 3.887 4.120 0.002 0.000 0.248 272 V C 2.530 178.499 176.094 -0.208 0.000 1.055 272 V CA 2.122 64.175 62.300 -0.410 0.000 1.049 272 V CB -0.641 30.790 31.823 -0.653 0.000 0.662 272 V HN 0.589 nan 8.190 nan 0.000 0.455 273 E N 0.228 120.308 120.200 -0.200 0.000 2.208 273 E HA -0.121 4.230 4.350 0.002 0.000 0.193 273 E C 1.965 178.460 176.600 -0.176 0.000 0.988 273 E CA 1.033 57.348 56.400 -0.141 0.000 0.828 273 E CB -0.196 29.422 29.700 -0.136 0.000 0.763 273 E HN 0.373 nan 8.360 nan 0.000 0.478 274 V N -0.282 119.459 119.914 -0.288 0.000 2.407 274 V HA -0.122 3.999 4.120 0.002 0.000 0.245 274 V C 1.548 177.319 176.094 -0.538 0.000 1.041 274 V CA 1.603 63.619 62.300 -0.473 0.000 1.040 274 V CB -0.404 30.987 31.823 -0.720 0.000 0.671 274 V HN 0.269 nan 8.190 nan 0.000 0.455 275 F N -0.650 119.261 119.950 -0.065 0.000 2.717 275 F HA 0.291 4.819 4.527 0.001 0.000 0.295 275 F C 1.095 176.891 175.800 -0.007 0.000 1.117 275 F CA -0.314 57.668 58.000 -0.030 0.000 1.361 275 F CB -0.076 38.871 39.000 -0.088 0.000 1.112 275 F HN -0.074 nan 8.300 nan 0.000 0.594 276 K N 1.050 121.516 120.400 0.109 0.000 3.689 276 K HA -0.178 4.143 4.320 0.002 0.000 0.276 276 K C -2.726 173.983 176.600 0.181 0.000 0.932 276 K CA -0.163 56.200 56.287 0.128 0.000 0.758 276 K CB -1.559 30.997 32.500 0.094 0.000 1.500 276 K HN 0.190 nan 8.250 nan 0.000 0.448 277 P HA 0.035 nan 4.420 nan 0.000 0.276 277 P C 0.757 178.280 177.300 0.373 0.000 1.244 277 P CA -0.027 63.211 63.100 0.229 0.000 0.801 277 P CB 1.288 33.079 31.700 0.152 0.000 1.006 278 G N 1.403 110.381 108.800 0.297 0.000 2.494 278 G HA2 0.022 3.983 3.960 0.002 0.000 0.216 278 G HA3 0.022 3.983 3.960 0.002 0.000 0.216 278 G C 0.355 175.483 174.900 0.380 0.000 1.140 278 G CA 0.238 45.502 45.100 0.274 0.000 0.801 278 G HN 0.682 nan 8.290 nan 0.000 0.536 279 K N -1.277 119.364 120.400 0.402 0.000 2.597 279 K HA 0.617 4.937 4.320 0.002 0.000 0.282 279 K C -1.468 175.357 176.600 0.376 0.000 0.975 279 K CA -1.137 55.364 56.287 0.357 0.000 0.867 279 K CB 1.683 34.309 32.500 0.210 0.000 1.465 279 K HN 0.284 nan 8.250 nan 0.000 0.417 280 F N -1.516 118.488 119.950 0.090 0.000 2.744 280 F HA 0.634 5.162 4.527 0.002 0.000 0.311 280 F C -1.730 174.070 175.800 0.000 0.000 1.144 280 F CA -1.087 56.918 58.000 0.008 0.000 0.938 280 F CB 0.873 39.807 39.000 -0.109 0.000 1.292 280 F HN 0.439 nan 8.300 nan 0.000 0.444 281 V N -0.545 119.428 119.914 0.097 0.000 2.960 281 V HA 1.002 5.123 4.120 0.002 0.000 0.315 281 V C -0.603 175.469 176.094 -0.036 0.000 1.087 281 V CA -0.213 61.998 62.300 -0.148 0.000 0.982 281 V CB 1.385 33.100 31.823 -0.181 0.000 1.039 281 V HN 1.370 nan 8.190 nan 0.000 0.437 282 T N -0.426 113.982 114.554 -0.244 0.000 2.907 282 T HA 0.846 5.197 4.350 0.002 0.000 0.292 282 T C -0.291 174.196 174.700 -0.354 0.000 1.043 282 T CA -0.066 61.923 62.100 -0.184 0.000 1.003 282 T CB 1.678 70.488 68.868 -0.096 0.000 1.084 282 T HN 1.621 nan 8.240 nan 0.000 0.483 283 T N 0.219 114.567 114.554 -0.344 0.000 2.921 283 T HA 0.674 5.025 4.350 0.002 0.000 0.297 283 T C -1.232 173.198 174.700 -0.450 0.000 1.013 283 T CA -0.863 60.956 62.100 -0.469 0.000 0.990 283 T CB 1.475 69.993 68.868 -0.584 0.000 1.023 283 T HN 0.684 nan 8.240 nan 0.000 0.447 284 L N 3.203 123.987 121.223 -0.733 0.000 2.376 284 L HA 0.737 5.078 4.340 0.002 0.000 0.275 284 L C -1.789 174.802 176.870 -0.465 0.000 0.987 284 L CA -0.785 53.720 54.840 -0.560 0.000 0.828 284 L CB 1.253 43.004 42.059 -0.513 0.000 1.249 284 L HN 0.824 nan 8.230 nan 0.000 0.409 285 F N 5.059 124.984 119.950 -0.041 0.000 2.382 285 F HA 0.629 5.157 4.527 0.001 0.000 0.361 285 F C -0.408 175.533 175.800 0.235 0.000 1.109 285 F CA -0.520 57.621 58.000 0.234 0.000 1.031 285 F CB 1.635 40.756 39.000 0.201 0.000 1.234 285 F HN 0.136 nan 8.300 nan 0.000 0.445 286 V N 3.458 123.597 119.914 0.376 0.000 2.715 286 V HA 0.436 4.556 4.120 0.002 0.000 0.310 286 V C -0.650 175.541 176.094 0.162 0.000 1.054 286 V CA -1.058 61.384 62.300 0.237 0.000 0.928 286 V CB 2.223 34.106 31.823 0.100 0.000 1.007 286 V HN 0.656 nan 8.190 nan 0.000 0.437 287 N N 0.644 119.320 118.700 -0.040 0.000 2.362 287 N HA 0.469 5.210 4.740 0.002 0.000 0.299 287 N C -0.821 174.636 175.510 -0.089 0.000 1.170 287 N CA -0.564 52.344 53.050 -0.237 0.000 0.825 287 N CB 1.358 39.527 38.487 -0.530 0.000 1.299 287 N HN 0.744 nan 8.380 nan 0.000 0.502 288 Q N -0.235 119.521 119.800 -0.075 0.000 2.464 288 Q HA -0.184 4.157 4.340 0.002 0.000 0.304 288 Q C -1.240 174.754 176.000 -0.010 0.000 1.401 288 Q CA 0.683 56.469 55.803 -0.029 0.000 0.806 288 Q CB -1.968 26.755 28.738 -0.024 0.000 1.134 288 Q HN 0.686 nan 8.270 nan 0.000 0.411 289 S N -2.820 112.879 115.700 -0.003 0.000 2.694 289 S HA 0.725 5.196 4.470 0.002 0.000 0.273 289 S C -0.665 173.935 174.600 0.000 0.000 1.180 289 S CA -0.744 57.456 58.200 0.000 0.000 0.864 289 S CB 2.195 65.395 63.200 0.001 0.000 1.198 289 S HN 0.075 nan 8.310 nan 0.000 0.499 290 S N 0.177 115.873 115.700 -0.007 0.000 2.621 290 S HA 0.502 4.973 4.470 0.002 0.000 0.302 290 S C 0.989 175.573 174.600 -0.026 0.000 1.093 290 S CA -0.760 57.433 58.200 -0.013 0.000 1.017 290 S CB 1.723 64.916 63.200 -0.011 0.000 1.077 290 S HN 0.833 nan 8.310 nan 0.000 0.517 291 K N 0.426 120.804 120.400 -0.037 0.000 2.034 291 K HA -0.192 4.129 4.320 0.002 0.000 0.214 291 K C 1.833 178.401 176.600 -0.054 0.000 1.051 291 K CA 2.271 58.524 56.287 -0.058 0.000 0.931 291 K CB -0.543 31.921 32.500 -0.059 0.000 0.715 291 K HN 0.708 nan 8.250 nan 0.000 0.446 292 C N 0.531 119.807 119.300 -0.040 0.000 2.413 292 C HA -0.058 4.403 4.460 0.002 0.000 0.277 292 C C 2.814 177.784 174.990 -0.034 0.000 1.265 292 C CA 0.987 59.983 59.018 -0.036 0.000 1.752 292 C CB -1.074 26.650 27.740 -0.026 0.000 1.998 292 C HN 0.595 nan 8.230 nan 0.000 0.489 293 R N 0.777 121.260 120.500 -0.028 0.000 2.081 293 R HA -0.148 4.193 4.340 0.002 0.000 0.235 293 R C 1.978 178.264 176.300 -0.024 0.000 1.131 293 R CA 2.072 58.158 56.100 -0.022 0.000 0.960 293 R CB -0.474 29.817 30.300 -0.015 0.000 0.856 293 R HN 0.509 nan 8.270 nan 0.000 0.436 294 T N 0.312 114.845 114.554 -0.036 0.000 2.821 294 T HA -0.058 4.293 4.350 0.002 0.000 0.267 294 T C 1.819 176.474 174.700 -0.075 0.000 1.046 294 T CA 1.228 63.297 62.100 -0.051 0.000 1.139 294 T CB -0.052 68.769 68.868 -0.079 0.000 0.871 294 T HN 0.041 nan 8.240 nan 0.000 0.454 295 V N 1.820 121.687 119.914 -0.078 0.000 2.407 295 V HA -0.115 4.006 4.120 0.002 0.000 0.248 295 V C 2.449 178.511 176.094 -0.054 0.000 1.055 295 V CA 1.401 63.652 62.300 -0.082 0.000 1.049 295 V CB -0.745 31.037 31.823 -0.069 0.000 0.662 295 V HN 0.468 nan 8.190 nan 0.000 0.455 296 L N 0.214 121.414 121.223 -0.037 0.000 2.141 296 L HA -0.117 4.224 4.340 0.002 0.000 0.209 296 L C 2.712 179.574 176.870 -0.012 0.000 1.094 296 L CA 1.396 56.221 54.840 -0.024 0.000 0.763 296 L CB -0.854 41.191 42.059 -0.023 0.000 0.908 296 L HN 0.361 nan 8.230 nan 0.000 0.437 297 A N -1.056 121.766 122.820 0.002 0.000 2.019 297 A HA -0.113 4.208 4.320 0.002 0.000 0.219 297 A C 1.600 179.234 177.584 0.084 0.000 1.164 297 A CA 1.009 53.081 52.037 0.058 0.000 0.644 297 A CB -0.248 18.828 19.000 0.128 0.000 0.805 297 A HN 0.293 nan 8.150 nan 0.000 0.449 298 S N 1.221 116.928 115.700 0.012 0.000 2.438 298 S HA 0.461 4.932 4.470 0.002 0.000 0.293 298 S C -2.699 171.905 174.600 0.007 0.000 1.141 298 S CA -2.002 56.192 58.200 -0.011 0.000 1.080 298 S CB 0.691 63.827 63.200 -0.107 0.000 0.978 298 S HN 0.239 nan 8.310 nan 0.000 0.479 299 P HA -0.024 nan 4.420 nan 0.000 0.263 299 P C -0.055 177.328 177.300 0.138 0.000 1.175 299 P CA 0.214 63.349 63.100 0.059 0.000 0.761 299 P CB 0.393 32.106 31.700 0.022 0.000 0.794 300 Q N 2.427 122.286 119.800 0.098 0.000 2.398 300 Q HA 0.017 4.358 4.340 0.002 0.000 0.204 300 Q C -0.127 175.982 176.000 0.181 0.000 0.932 300 Q CA 0.508 56.367 55.803 0.092 0.000 0.916 300 Q CB -0.087 28.670 28.738 0.031 0.000 1.024 300 Q HN 0.398 nan 8.270 nan 0.000 0.504 301 K N 0.061 120.578 120.400 0.195 0.000 2.523 301 K HA 0.566 4.887 4.320 0.002 0.000 0.257 301 K C -1.401 175.254 176.600 0.092 0.000 0.932 301 K CA -0.691 55.724 56.287 0.213 0.000 0.812 301 K CB 1.834 34.404 32.500 0.117 0.000 1.326 301 K HN -0.055 nan 8.250 nan 0.000 0.433 302 I N 1.341 121.949 120.570 0.064 0.000 2.499 302 I HA 0.260 4.431 4.170 0.002 0.000 0.288 302 I C -0.316 175.889 176.117 0.146 0.000 1.048 302 I CA -0.615 60.646 61.300 -0.065 0.000 1.062 302 I CB 1.753 39.480 38.000 -0.455 0.000 1.238 302 I HN 0.935 nan 8.210 nan 0.000 0.426 303 E N 4.165 124.432 120.200 0.111 0.000 2.585 303 E HA 0.182 4.533 4.350 0.002 0.000 0.252 303 E C 1.161 177.869 176.600 0.181 0.000 0.981 303 E CA 1.190 57.660 56.400 0.117 0.000 0.943 303 E CB 0.339 30.073 29.700 0.055 0.000 0.923 303 E HN 0.923 nan 8.360 nan 0.000 0.486 304 G N 3.677 112.517 108.800 0.067 0.000 2.176 304 G HA2 -0.287 3.674 3.960 0.002 0.000 0.253 304 G HA3 -0.287 3.674 3.960 0.002 0.000 0.253 304 G C -0.226 174.498 174.900 -0.293 0.000 0.979 304 G CA 0.156 45.190 45.100 -0.111 0.000 0.641 304 G HN 0.465 nan 8.290 nan 0.000 0.530 305 F N 0.334 120.318 119.950 0.056 0.000 2.522 305 F HA 0.667 5.195 4.527 0.001 0.000 0.324 305 F C 0.406 176.303 175.800 0.161 0.000 1.077 305 F CA -0.983 57.084 58.000 0.112 0.000 0.944 305 F CB 1.939 41.004 39.000 0.108 0.000 1.175 305 F HN -0.020 nan 8.300 nan 0.000 0.468 306 K N 2.736 123.324 120.400 0.313 0.000 2.213 306 K HA 0.377 4.698 4.320 0.002 0.000 0.270 306 K C -0.404 176.277 176.600 0.136 0.000 1.002 306 K CA -0.745 55.649 56.287 0.178 0.000 0.868 306 K CB 1.026 33.571 32.500 0.075 0.000 1.093 306 K HN 0.698 nan 8.250 nan 0.000 0.454 307 R N 5.989 126.477 120.500 -0.021 0.000 2.242 307 R HA 0.113 4.454 4.340 0.002 0.000 0.334 307 R C 0.709 176.826 176.300 -0.305 0.000 1.071 307 R CA -0.091 55.741 56.100 -0.446 0.000 0.922 307 R CB 0.291 30.308 30.300 -0.471 0.000 1.023 307 R HN 0.776 nan 8.270 nan 0.000 0.458 308 L N 2.405 123.434 121.223 -0.323 0.000 2.095 308 L HA 0.099 4.440 4.340 0.002 0.000 0.204 308 L C 0.366 177.143 176.870 -0.155 0.000 1.080 308 L CA 1.065 55.800 54.840 -0.175 0.000 0.759 308 L CB -0.028 41.959 42.059 -0.120 0.000 0.914 308 L HN 0.591 nan 8.230 nan 0.000 0.439 309 D N -2.069 118.198 120.400 -0.223 0.000 2.655 309 D HA 0.313 4.954 4.640 0.002 0.000 0.229 309 D C -1.728 174.464 176.300 -0.180 0.000 1.229 309 D CA -0.268 53.665 54.000 -0.111 0.000 0.807 309 D CB 3.258 44.094 40.800 0.060 0.000 1.514 309 D HN -0.114 nan 8.370 nan 0.000 0.444 310 C N 1.683 120.940 119.300 -0.072 0.000 2.642 310 C HA 0.550 5.011 4.460 0.002 0.000 0.344 310 C C -1.487 173.525 174.990 0.037 0.000 1.110 310 C CA -0.172 58.799 59.018 -0.078 0.000 1.298 310 C CB 0.929 28.590 27.740 -0.132 0.000 1.827 310 C HN 0.663 nan 8.230 nan 0.000 0.467 311 Q N 3.304 123.174 119.800 0.117 0.000 2.271 311 Q HA 0.640 4.981 4.340 0.002 0.000 0.268 311 Q C -0.727 175.330 176.000 0.094 0.000 1.021 311 Q CA -0.055 55.823 55.803 0.125 0.000 0.802 311 Q CB 2.183 31.033 28.738 0.187 0.000 1.282 311 Q HN 0.939 nan 8.270 nan 0.000 0.431 312 S N 1.614 117.327 115.700 0.023 0.000 2.607 312 S HA 1.008 5.479 4.470 0.002 0.000 0.303 312 S C -0.861 173.710 174.600 -0.048 0.000 1.086 312 S CA -0.365 57.815 58.200 -0.035 0.000 0.995 312 S CB 2.122 65.272 63.200 -0.084 0.000 1.084 312 S HN 0.716 nan 8.310 nan 0.000 0.507 313 A N 2.056 124.788 122.820 -0.148 0.000 2.594 313 A HA 0.763 5.084 4.320 0.002 0.000 0.295 313 A C -1.192 176.064 177.584 -0.547 0.000 1.071 313 A CA -0.789 51.044 52.037 -0.342 0.000 0.685 313 A CB 1.587 20.305 19.000 -0.470 0.000 1.285 313 A HN 0.754 nan 8.150 nan 0.000 0.405 314 M N 2.473 121.771 119.600 -0.504 0.000 2.085 314 M HA 0.434 4.915 4.480 0.002 0.000 0.309 314 M C -1.223 174.877 176.300 -0.333 0.000 0.947 314 M CA -0.090 54.990 55.300 -0.366 0.000 0.918 314 M CB 0.669 33.190 32.600 -0.131 0.000 1.504 314 M HN 0.749 nan 8.290 nan 0.000 0.420 315 F N 1.649 121.661 119.950 0.104 0.000 2.705 315 F HA 0.344 4.872 4.527 0.002 0.000 0.163 315 F C 1.770 177.665 175.800 0.159 0.000 1.132 315 F CA -0.156 57.921 58.000 0.129 0.000 0.927 315 F CB -0.589 38.541 39.000 0.217 0.000 2.137 315 F HN 0.517 nan 8.300 nan 0.000 0.649 316 N N -0.364 118.608 118.700 0.453 0.000 2.272 316 N HA -0.056 4.685 4.740 0.002 0.000 0.195 316 N C 0.803 176.468 175.510 0.258 0.000 1.048 316 N CA 1.070 54.299 53.050 0.298 0.000 0.912 316 N CB 0.100 38.757 38.487 0.283 0.000 1.096 316 N HN 0.312 nan 8.380 nan 0.000 0.471 317 D N -0.994 119.588 120.400 0.304 0.000 2.423 317 D HA 0.034 4.675 4.640 0.002 0.000 0.212 317 D C -0.378 176.022 176.300 0.168 0.000 1.060 317 D CA 0.265 54.367 54.000 0.169 0.000 0.872 317 D CB 0.347 41.196 40.800 0.082 0.000 1.012 317 D HN 0.202 nan 8.370 nan 0.000 0.503 318 Y N 1.716 122.252 120.300 0.394 0.000 2.316 318 Y HA 0.202 4.753 4.550 0.002 0.000 0.331 318 Y C 0.533 176.658 175.900 0.376 0.000 1.083 318 Y CA -0.332 58.078 58.100 0.516 0.000 1.206 318 Y CB 0.581 39.582 38.460 0.901 0.000 1.195 318 Y HN -0.284 nan 8.280 nan 0.000 0.497 319 N N 2.871 121.771 118.700 0.333 0.000 2.456 319 N HA 0.508 5.249 4.740 0.002 0.000 0.296 319 N C -1.658 173.826 175.510 -0.043 0.000 1.102 319 N CA -0.540 52.536 53.050 0.044 0.000 0.924 319 N CB 1.250 39.735 38.487 -0.004 0.000 1.186 319 N HN 0.458 nan 8.380 nan 0.000 0.492 320 F N 1.107 120.792 119.950 -0.442 0.000 2.591 320 F HA 0.651 5.179 4.527 0.001 0.000 0.309 320 F C -1.615 173.973 175.800 -0.354 0.000 1.098 320 F CA -0.668 56.973 58.000 -0.599 0.000 0.937 320 F CB 1.273 39.702 39.000 -0.951 0.000 1.250 320 F HN 0.156 nan 8.300 nan 0.000 0.447 321 V N 6.197 125.275 119.914 -1.394 0.000 2.577 321 V HA 0.437 4.558 4.120 0.002 0.000 0.303 321 V C -1.353 174.145 176.094 -0.993 0.000 1.042 321 V CA -0.834 60.967 62.300 -0.832 0.000 0.872 321 V CB 1.753 33.285 31.823 -0.485 0.000 0.998 321 V HN 0.655 nan 8.190 nan 0.000 0.423 322 F N 3.414 123.075 119.950 -0.481 0.000 2.507 322 F HA 0.822 5.350 4.527 0.001 0.000 0.325 322 F C -0.090 175.596 175.800 -0.189 0.000 1.116 322 F CA 0.141 58.002 58.000 -0.231 0.000 0.930 322 F CB 2.092 41.190 39.000 0.164 0.000 1.146 322 F HN 0.499 nan 8.300 nan 0.000 0.447 323 T N 3.649 117.645 114.554 -0.930 0.000 2.912 323 T HA 0.453 4.804 4.350 0.002 0.000 0.299 323 T C -1.323 172.731 174.700 -1.077 0.000 1.052 323 T CA -0.841 60.774 62.100 -0.809 0.000 0.996 323 T CB 1.612 70.212 68.868 -0.447 0.000 1.070 323 T HN 0.562 nan 8.240 nan 0.000 0.465 324 S N 1.941 117.093 115.700 -0.913 0.000 2.519 324 S HA 0.810 5.281 4.470 0.002 0.000 0.309 324 S C -1.448 172.701 174.600 -0.752 0.000 1.100 324 S CA -0.617 57.181 58.200 -0.669 0.000 1.059 324 S CB 0.129 63.143 63.200 -0.310 0.000 1.008 324 S HN 0.467 nan 8.310 nan 0.000 0.478 325 F N 2.071 121.650 119.950 -0.617 0.000 2.598 325 F HA 0.873 5.401 4.527 0.002 0.000 0.327 325 F C 0.344 176.001 175.800 -0.239 0.000 1.057 325 F CA -0.669 57.016 58.000 -0.525 0.000 0.957 325 F CB 2.273 40.651 39.000 -1.038 0.000 1.278 325 F HN 0.728 nan 8.300 nan 0.000 0.484 326 A N 1.681 124.666 122.820 0.276 0.000 2.488 326 A HA 0.484 4.805 4.320 0.002 0.000 0.295 326 A C -1.206 176.548 177.584 0.284 0.000 1.045 326 A CA -0.920 51.284 52.037 0.278 0.000 0.703 326 A CB 1.385 20.456 19.000 0.119 0.000 1.271 326 A HN 0.715 nan 8.150 nan 0.000 0.400 327 K N 2.107 122.573 120.400 0.109 0.000 2.447 327 K HA 0.118 4.439 4.320 0.002 0.000 0.281 327 K C 0.278 176.760 176.600 -0.196 0.000 1.031 327 K CA 0.272 56.298 56.287 -0.434 0.000 1.019 327 K CB 0.343 32.566 32.500 -0.461 0.000 0.918 327 K HN 0.706 nan 8.250 nan 0.000 0.476 328 K N 0.000 120.273 120.400 -0.212 0.000 2.780 328 K HA 0.000 4.321 4.320 0.002 0.000 0.191 328 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 328 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543