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 1jen_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK Q 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 0.000 174.477 174.600 -0.206 0.000 1.055 69 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 69 S CB 0.000 63.230 63.200 0.050 0.000 0.593 70 M N 2.371 121.735 119.600 -0.393 0.000 2.326 70 M HA 0.701 5.183 4.480 0.003 0.000 0.292 70 M C -2.306 173.628 176.300 -0.609 0.000 1.081 70 M CA -0.435 54.626 55.300 -0.399 0.000 0.919 70 M CB 1.077 33.525 32.600 -0.252 0.000 1.634 70 M HN 0.637 nan 8.290 nan 0.000 0.451 71 F N 3.980 123.698 119.950 -0.386 0.000 2.493 71 F HA 0.647 5.175 4.527 0.003 0.000 0.329 71 F C -0.724 174.913 175.800 -0.272 0.000 1.126 71 F CA -0.725 57.080 58.000 -0.326 0.000 0.937 71 F CB 2.118 40.834 39.000 -0.473 0.000 1.146 71 F HN 0.194 nan 8.300 nan 0.000 0.442 72 V N 3.016 122.965 119.914 0.058 0.000 2.407 72 V HA 0.581 4.702 4.120 0.003 0.000 0.291 72 V C -0.321 175.850 176.094 0.129 0.000 1.018 72 V CA -0.628 61.746 62.300 0.124 0.000 0.842 72 V CB 1.242 33.158 31.823 0.155 0.000 0.996 72 V HN 0.845 nan 8.190 nan 0.000 0.426 73 S N 3.747 119.528 115.700 0.136 0.000 2.801 73 S HA 0.518 4.990 4.470 0.003 0.000 0.312 73 S C 1.051 175.741 174.600 0.151 0.000 1.112 73 S CA -0.498 57.777 58.200 0.125 0.000 0.943 73 S CB 1.747 65.008 63.200 0.102 0.000 1.269 73 S HN 0.562 nan 8.310 nan 0.000 0.558 74 K N 0.872 121.357 120.400 0.143 0.000 2.032 74 K HA -0.112 4.210 4.320 0.003 0.000 0.209 74 K C 1.871 178.614 176.600 0.238 0.000 1.048 74 K CA 1.843 58.240 56.287 0.183 0.000 0.927 74 K CB -0.176 32.420 32.500 0.159 0.000 0.712 74 K HN 0.738 nan 8.250 nan 0.000 0.441 75 R N -1.103 119.474 120.500 0.127 0.000 2.531 75 R HA 0.216 4.558 4.340 0.003 0.000 0.316 75 R C 0.206 176.491 176.300 -0.025 0.000 0.955 75 R CA -0.444 55.634 56.100 -0.036 0.000 1.120 75 R CB 0.345 30.548 30.300 -0.162 0.000 1.361 75 R HN -0.116 nan 8.270 nan 0.000 0.534 76 R N 1.043 121.589 120.500 0.076 0.000 2.514 76 R HA 0.356 4.697 4.340 0.003 0.000 0.301 76 R C -1.788 174.617 176.300 0.175 0.000 0.962 76 R CA -0.574 55.586 56.100 0.100 0.000 0.882 76 R CB 1.278 31.619 30.300 0.068 0.000 1.143 76 R HN 0.050 nan 8.270 nan 0.000 0.452 77 F N 5.656 125.625 119.950 0.032 0.000 2.507 77 F HA 0.564 5.093 4.527 0.003 0.000 0.325 77 F C -1.257 174.560 175.800 0.027 0.000 1.116 77 F CA -0.751 57.276 58.000 0.046 0.000 0.930 77 F CB 1.160 40.202 39.000 0.069 0.000 1.146 77 F HN 0.352 nan 8.300 nan 0.000 0.447 78 I N 7.111 127.254 120.570 -0.712 0.000 2.533 78 I HA 0.425 4.597 4.170 0.003 0.000 0.290 78 I C -1.741 173.963 176.117 -0.688 0.000 1.056 78 I CA -1.045 59.956 61.300 -0.500 0.000 1.057 78 I CB 2.099 39.930 38.000 -0.283 0.000 1.240 78 I HN 0.453 nan 8.210 nan 0.000 0.423 79 L N 7.119 128.111 121.223 -0.385 0.000 2.439 79 L HA 0.527 4.868 4.340 0.003 0.000 0.270 79 L C -1.105 175.734 176.870 -0.052 0.000 0.972 79 L CA -0.360 54.355 54.840 -0.207 0.000 0.836 79 L CB 1.575 43.631 42.059 -0.005 0.000 1.255 79 L HN 0.520 nan 8.230 nan 0.000 0.404 80 K N 2.933 123.301 120.400 -0.054 0.000 2.463 80 K HA 0.800 5.121 4.320 0.003 0.000 0.255 80 K C -1.125 175.425 176.600 -0.083 0.000 0.942 80 K CA -0.328 55.939 56.287 -0.033 0.000 0.814 80 K CB 1.429 33.930 32.500 0.002 0.000 1.122 80 K HN 0.786 nan 8.250 nan 0.000 0.425 81 T N -0.197 114.317 114.554 -0.066 0.000 2.906 81 T HA 0.656 5.007 4.350 0.003 0.000 0.295 81 T C 0.212 174.851 174.700 -0.101 0.000 1.061 81 T CA -0.865 61.174 62.100 -0.102 0.000 1.000 81 T CB 0.806 69.632 68.868 -0.071 0.000 1.103 81 T HN 0.778 nan 8.240 nan 0.000 0.486 82 C N -0.037 119.181 119.300 -0.137 0.000 3.082 82 C HA 1.064 5.526 4.460 0.003 0.000 0.384 82 C C 1.612 176.505 174.990 -0.162 0.000 1.832 82 C CA 0.188 59.131 59.018 -0.125 0.000 1.605 82 C CB 0.467 28.134 27.740 -0.121 0.000 2.303 82 C HN 1.986 nan 8.230 nan 0.000 0.473 83 G N 0.889 109.578 108.800 -0.186 0.000 2.550 83 G HA2 -0.148 3.814 3.960 0.003 0.000 0.277 83 G HA3 -0.148 3.814 3.960 0.003 0.000 0.277 83 G C 0.492 175.238 174.900 -0.257 0.000 1.190 83 G CA 1.624 46.597 45.100 -0.212 0.000 0.971 83 G HN 2.256 nan 8.290 nan 0.000 0.559 84 T N -1.996 112.431 114.554 -0.212 0.000 3.174 84 T HA 0.489 4.840 4.350 0.003 0.000 0.269 84 T C 0.809 175.408 174.700 -0.169 0.000 1.017 84 T CA 1.079 63.053 62.100 -0.211 0.000 0.899 84 T CB -0.003 68.771 68.868 -0.156 0.000 1.077 84 T HN 0.887 nan 8.240 nan 0.000 0.552 85 T N 3.302 117.759 114.554 -0.162 0.000 2.908 85 T HA 0.178 4.530 4.350 0.003 0.000 0.301 85 T C 0.493 175.104 174.700 -0.149 0.000 1.019 85 T CA -0.002 62.024 62.100 -0.124 0.000 1.152 85 T CB 0.227 69.030 68.868 -0.108 0.000 0.966 85 T HN 0.361 nan 8.240 nan 0.000 0.540 86 L N 4.729 125.911 121.223 -0.069 0.000 2.480 86 L HA 0.136 4.477 4.340 0.003 0.000 0.243 86 L C 1.653 178.558 176.870 0.058 0.000 1.315 86 L CA -0.400 54.446 54.840 0.010 0.000 1.231 86 L CB -0.285 41.794 42.059 0.033 0.000 1.444 86 L HN 0.555 nan 8.230 nan 0.000 0.409 87 L N 1.472 122.701 121.223 0.010 0.000 2.034 87 L HA -0.271 4.070 4.340 0.003 0.000 0.217 87 L C 2.097 179.048 176.870 0.136 0.000 1.077 87 L CA 2.074 56.971 54.840 0.094 0.000 0.769 87 L CB -0.349 41.780 42.059 0.116 0.000 0.890 87 L HN 0.473 nan 8.230 nan 0.000 0.435 88 L N -0.906 120.401 121.223 0.141 0.000 2.187 88 L HA -0.235 4.107 4.340 0.003 0.000 0.213 88 L C 2.408 179.250 176.870 -0.047 0.000 1.100 88 L CA 1.182 55.949 54.840 -0.121 0.000 0.765 88 L CB -0.555 41.093 42.059 -0.685 0.000 0.904 88 L HN 0.314 nan 8.230 nan 0.000 0.437 89 K N -0.128 120.236 120.400 -0.059 0.000 2.442 89 K HA -0.042 4.279 4.320 0.003 0.000 0.198 89 K C 1.772 178.430 176.600 0.096 0.000 1.042 89 K CA 0.839 57.164 56.287 0.062 0.000 0.958 89 K CB 0.027 32.543 32.500 0.027 0.000 0.766 89 K HN 0.282 nan 8.250 nan 0.000 0.474 90 A N 0.422 123.297 122.820 0.092 0.000 2.267 90 A HA 0.035 4.356 4.320 0.003 0.000 0.213 90 A C 1.713 179.355 177.584 0.097 0.000 1.192 90 A CA -0.002 52.089 52.037 0.090 0.000 0.851 90 A CB -0.009 19.050 19.000 0.098 0.000 0.881 90 A HN 0.161 nan 8.150 nan 0.000 0.494 91 L N 0.101 121.405 121.223 0.134 0.000 1.976 91 L HA -0.114 4.228 4.340 0.003 0.000 0.209 91 L C 2.313 179.227 176.870 0.075 0.000 1.071 91 L CA 2.172 57.102 54.840 0.149 0.000 0.746 91 L CB -0.778 41.414 42.059 0.222 0.000 0.890 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 V N 0.349 120.283 119.914 0.033 0.000 2.287 92 V HA -0.219 3.903 4.120 0.003 0.000 0.248 92 V C -0.001 176.091 176.094 -0.004 0.000 1.053 92 V CA 2.353 64.639 62.300 -0.024 0.000 1.027 92 V CB -1.725 30.059 31.823 -0.064 0.000 0.646 92 V HN 0.364 nan 8.190 nan 0.000 0.447 93 P HA -0.153 nan 4.420 nan 0.000 0.216 93 P C 1.886 179.185 177.300 -0.002 0.000 1.150 93 P CA 1.186 64.293 63.100 0.012 0.000 0.837 93 P CB -0.062 31.652 31.700 0.023 0.000 0.786 94 L N -0.867 120.341 121.223 -0.025 0.000 2.017 94 L HA -0.138 4.204 4.340 0.003 0.000 0.208 94 L C 2.084 178.920 176.870 -0.056 0.000 1.073 94 L CA 1.846 56.621 54.840 -0.108 0.000 0.745 94 L CB -1.372 40.561 42.059 -0.210 0.000 0.894 94 L HN -0.128 nan 8.230 nan 0.000 0.432 95 L N -0.298 120.926 121.223 0.002 0.000 2.127 95 L HA -0.235 4.107 4.340 0.003 0.000 0.211 95 L C 2.666 179.562 176.870 0.043 0.000 1.089 95 L CA 1.772 56.639 54.840 0.045 0.000 0.757 95 L CB -0.696 41.395 42.059 0.055 0.000 0.899 95 L HN 0.386 nan 8.230 nan 0.000 0.434 96 K N 0.719 121.133 120.400 0.024 0.000 2.057 96 K HA -0.136 4.186 4.320 0.003 0.000 0.206 96 K C 2.149 178.783 176.600 0.057 0.000 1.050 96 K CA 1.011 57.315 56.287 0.027 0.000 0.935 96 K CB 0.012 32.520 32.500 0.014 0.000 0.715 96 K HN 0.217 nan 8.250 nan 0.000 0.439 97 L N 0.458 121.727 121.223 0.077 0.000 2.046 97 L HA -0.132 4.210 4.340 0.003 0.000 0.208 97 L C 2.613 179.594 176.870 0.184 0.000 1.077 97 L CA 1.235 56.175 54.840 0.167 0.000 0.747 97 L CB -0.567 41.550 42.059 0.096 0.000 0.896 97 L HN 0.301 nan 8.230 nan 0.000 0.432 98 A N -0.223 122.669 122.820 0.121 0.000 1.972 98 A HA -0.224 4.098 4.320 0.003 0.000 0.219 98 A C 2.443 180.121 177.584 0.157 0.000 1.169 98 A CA 1.586 53.736 52.037 0.188 0.000 0.635 98 A CB -0.494 18.642 19.000 0.227 0.000 0.810 98 A HN 0.346 nan 8.150 nan 0.000 0.446 99 R N -0.566 119.997 120.500 0.104 0.000 2.062 99 R HA -0.098 4.244 4.340 0.003 0.000 0.226 99 R C 1.346 177.634 176.300 -0.020 0.000 1.125 99 R CA 1.485 57.616 56.100 0.051 0.000 0.966 99 R CB -0.251 30.075 30.300 0.042 0.000 0.861 99 R HN 0.387 nan 8.270 nan 0.000 0.433 100 D N -0.442 119.936 120.400 -0.037 0.000 2.097 100 D HA -0.161 4.481 4.640 0.003 0.000 0.195 100 D C 1.652 177.793 176.300 -0.266 0.000 0.989 100 D CA 1.494 55.394 54.000 -0.168 0.000 0.827 100 D CB -0.258 40.403 40.800 -0.232 0.000 0.966 100 D HN 0.291 nan 8.370 nan 0.000 0.456 101 Y N 0.362 120.633 120.300 -0.048 0.000 2.301 101 Y HA 0.068 4.619 4.550 0.003 0.000 0.295 101 Y C 2.536 178.365 175.900 -0.117 0.000 1.119 101 Y CA 0.838 58.902 58.100 -0.061 0.000 1.162 101 Y CB 0.097 38.537 38.460 -0.033 0.000 1.046 101 Y HN -0.131 nan 8.280 nan 0.000 0.538 102 S N -1.674 114.006 115.700 -0.033 0.000 2.503 102 S HA 0.230 4.702 4.470 0.003 0.000 0.215 102 S C 1.659 175.932 174.600 -0.544 0.000 1.003 102 S CA 0.589 58.585 58.200 -0.341 0.000 0.910 102 S CB 0.259 63.154 63.200 -0.509 0.000 0.790 102 S HN 0.627 nan 8.310 nan 0.000 0.514 103 G N 1.454 110.071 108.800 -0.304 0.000 2.136 103 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 103 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 103 G C -0.212 174.604 174.900 -0.140 0.000 0.989 103 G CA -0.379 44.593 45.100 -0.214 0.000 0.682 103 G HN 0.383 nan 8.290 nan 0.000 0.522 104 F N 2.016 121.989 119.950 0.038 0.000 2.438 104 F HA 0.410 4.939 4.527 0.003 0.000 0.360 104 F C 1.194 177.016 175.800 0.036 0.000 1.118 104 F CA -1.114 56.910 58.000 0.040 0.000 1.164 104 F CB 1.148 40.180 39.000 0.054 0.000 1.131 104 F HN 0.197 nan 8.300 nan 0.000 0.527 105 D N -0.663 119.867 120.400 0.216 0.000 2.398 105 D HA 0.082 4.724 4.640 0.003 0.000 0.210 105 D C 0.093 176.462 176.300 0.117 0.000 1.094 105 D CA 0.099 54.177 54.000 0.130 0.000 0.839 105 D CB 0.037 40.885 40.800 0.080 0.000 0.963 105 D HN 0.287 nan 8.370 nan 0.000 0.506 106 S N -0.621 115.152 115.700 0.121 0.000 2.564 106 S HA 0.646 5.117 4.470 0.003 0.000 0.274 106 S C -0.842 173.778 174.600 0.034 0.000 1.124 106 S CA -1.011 57.230 58.200 0.070 0.000 0.869 106 S CB 1.511 64.721 63.200 0.016 0.000 1.105 106 S HN 0.080 nan 8.310 nan 0.000 0.472 107 I N 2.262 122.849 120.570 0.028 0.000 2.359 107 I HA 0.360 4.531 4.170 0.003 0.000 0.294 107 I C 1.341 177.346 176.117 -0.187 0.000 0.987 107 I CA -0.521 60.791 61.300 0.019 0.000 1.225 107 I CB 1.843 39.954 38.000 0.186 0.000 1.366 107 I HN 0.899 nan 8.210 nan 0.000 0.466 108 Q N 3.262 122.974 119.800 -0.146 0.000 2.165 108 Q HA 0.122 4.464 4.340 0.003 0.000 0.197 108 Q C -0.130 175.841 176.000 -0.048 0.000 0.952 108 Q CA 0.802 56.479 55.803 -0.210 0.000 0.848 108 Q CB 0.636 29.311 28.738 -0.106 0.000 0.931 108 Q HN 0.724 nan 8.270 nan 0.000 0.470 109 S N -0.517 115.237 115.700 0.090 0.000 2.540 109 S HA 0.546 5.017 4.470 0.003 0.000 0.275 109 S C -1.788 172.848 174.600 0.061 0.000 1.123 109 S CA -0.653 57.616 58.200 0.114 0.000 0.907 109 S CB 1.675 65.016 63.200 0.234 0.000 1.081 109 S HN 0.314 nan 8.310 nan 0.000 0.476 110 F N 2.770 122.475 119.950 -0.407 0.000 2.574 110 F HA 0.787 5.316 4.527 0.003 0.000 0.313 110 F C -2.304 173.095 175.800 -0.668 0.000 1.130 110 F CA -0.907 56.889 58.000 -0.341 0.000 0.936 110 F CB 0.965 39.785 39.000 -0.300 0.000 1.219 110 F HN 0.535 nan 8.300 nan 0.000 0.445 111 F N 6.493 126.041 119.950 -0.669 0.000 2.585 111 F HA 0.361 4.890 4.527 0.003 0.000 0.319 111 F C -1.671 173.859 175.800 -0.450 0.000 1.165 111 F CA -0.931 56.819 58.000 -0.416 0.000 0.949 111 F CB 1.646 40.412 39.000 -0.389 0.000 1.218 111 F HN 0.431 nan 8.300 nan 0.000 0.453 112 Y N 3.282 123.547 120.300 -0.058 0.000 2.338 112 Y HA 0.709 5.261 4.550 0.003 0.000 0.333 112 Y C -0.703 175.233 175.900 0.061 0.000 0.968 112 Y CA -0.765 57.349 58.100 0.024 0.000 1.123 112 Y CB 1.514 40.091 38.460 0.194 0.000 1.165 112 Y HN 0.619 nan 8.280 nan 0.000 0.452 113 S N 5.936 121.203 115.700 -0.721 0.000 2.607 113 S HA 0.978 5.449 4.470 0.003 0.000 0.273 113 S C -1.318 172.888 174.600 -0.658 0.000 1.148 113 S CA -1.168 56.603 58.200 -0.716 0.000 0.833 113 S CB 2.866 65.780 63.200 -0.475 0.000 1.130 113 S HN 0.993 nan 8.310 nan 0.000 0.470 114 R N -0.179 119.932 120.500 -0.648 0.000 2.824 114 R HA 0.488 4.830 4.340 0.003 0.000 0.267 114 R C -1.665 174.457 176.300 -0.296 0.000 1.035 114 R CA -1.072 54.829 56.100 -0.333 0.000 0.887 114 R CB 0.956 31.038 30.300 -0.364 0.000 1.262 114 R HN 0.742 nan 8.270 nan 0.000 0.487 115 K N 1.505 121.903 120.400 -0.004 0.000 2.107 115 K HA 0.152 4.473 4.320 0.003 0.000 0.251 115 K C -0.250 176.236 176.600 -0.190 0.000 1.012 115 K CA -0.608 55.717 56.287 0.063 0.000 0.920 115 K CB 0.597 33.233 32.500 0.228 0.000 1.033 115 K HN 0.774 nan 8.250 nan 0.000 0.478 116 N N 1.656 120.265 118.700 -0.151 0.000 2.454 116 N HA -0.057 4.684 4.740 0.003 0.000 0.254 116 N C -0.658 174.798 175.510 -0.091 0.000 1.228 116 N CA 0.276 53.259 53.050 -0.112 0.000 0.900 116 N CB 0.126 38.599 38.487 -0.022 0.000 1.089 116 N HN 0.175 nan 8.380 nan 0.000 0.449 117 F N 0.610 120.593 119.950 0.056 0.000 2.380 117 F HA 0.248 4.776 4.527 0.002 0.000 0.325 117 F C 2.060 177.842 175.800 -0.030 0.000 1.136 117 F CA -0.849 57.138 58.000 -0.021 0.000 1.171 117 F CB 0.466 39.445 39.000 -0.035 0.000 1.230 117 F HN 0.397 nan 8.300 nan 0.000 0.554 118 M N 0.393 120.083 119.600 0.150 0.000 2.236 118 M HA -0.028 4.453 4.480 0.003 0.000 0.266 118 M C 0.321 176.610 176.300 -0.018 0.000 1.070 118 M CA 1.526 56.857 55.300 0.051 0.000 1.137 118 M CB 0.031 32.640 32.600 0.016 0.000 1.378 118 M HN 0.198 nan 8.290 nan 0.000 0.426 119 K N -0.057 120.276 120.400 -0.112 0.000 2.679 119 K HA 0.291 4.613 4.320 0.003 0.000 0.188 119 K C -2.274 174.213 176.600 -0.188 0.000 1.055 119 K CA -1.394 54.719 56.287 -0.290 0.000 1.006 119 K CB 0.856 32.882 32.500 -0.791 0.000 1.317 119 K HN -0.110 nan 8.250 nan 0.000 0.584 120 P HA -0.191 nan 4.420 nan 0.000 0.216 120 P C 1.315 178.665 177.300 0.083 0.000 1.150 120 P CA 1.279 64.469 63.100 0.150 0.000 0.837 120 P CB 0.309 32.126 31.700 0.194 0.000 0.786 121 S N -2.169 113.577 115.700 0.076 0.000 2.547 121 S HA -0.150 4.322 4.470 0.003 0.000 0.235 121 S C 1.575 176.296 174.600 0.201 0.000 0.980 121 S CA 0.722 59.001 58.200 0.130 0.000 0.941 121 S CB -1.481 61.803 63.200 0.141 0.000 0.763 121 S HN 0.388 nan 8.310 nan 0.000 0.532 122 H N 0.286 119.318 119.070 -0.063 0.000 2.551 122 H HA 0.225 4.783 4.556 0.003 0.000 0.266 122 H C 0.483 175.736 175.328 -0.126 0.000 0.964 122 H CA -0.093 55.895 56.048 -0.099 0.000 1.180 122 H CB 0.260 29.939 29.762 -0.138 0.000 1.408 122 H HN 0.428 nan 8.280 nan 0.000 0.563 123 Q N 0.932 120.724 119.800 -0.014 0.000 2.306 123 Q HA 0.271 4.613 4.340 0.003 0.000 0.241 123 Q C 0.520 176.526 176.000 0.011 0.000 0.948 123 Q CA -0.216 55.545 55.803 -0.070 0.000 0.886 123 Q CB 1.703 30.377 28.738 -0.107 0.000 1.227 123 Q HN 0.329 nan 8.270 nan 0.000 0.457 124 G N 0.018 108.828 108.800 0.018 0.000 2.471 124 G HA2 0.326 4.288 3.960 0.003 0.000 0.332 124 G HA3 0.326 4.288 3.960 0.003 0.000 0.332 124 G C -1.280 173.672 174.900 0.086 0.000 1.176 124 G CA -0.574 44.560 45.100 0.057 0.000 0.949 124 G HN 0.533 nan 8.290 nan 0.000 0.488 125 Y N 1.760 122.047 120.300 -0.022 0.000 2.702 125 Y HA 0.250 4.802 4.550 0.003 0.000 0.336 125 Y C -1.380 174.434 175.900 -0.144 0.000 1.235 125 Y CA -1.000 57.056 58.100 -0.073 0.000 1.492 125 Y CB 1.269 39.697 38.460 -0.053 0.000 1.308 125 Y HN 0.283 nan 8.280 nan 0.000 0.589 126 P HA 0.092 nan 4.420 nan 0.000 0.243 126 P C -0.687 176.094 177.300 -0.864 0.000 1.672 126 P CA 0.537 62.773 63.100 -1.441 0.000 1.000 126 P CB 0.055 30.597 31.700 -1.929 0.000 1.562 127 H N -0.208 118.698 119.070 -0.274 0.000 2.469 127 H HA 0.306 4.864 4.556 0.003 0.000 0.286 127 H C 1.296 176.664 175.328 0.066 0.000 1.106 127 H CA -0.222 55.792 56.048 -0.058 0.000 1.055 127 H CB 0.460 30.230 29.762 0.015 0.000 1.618 127 H HN 0.180 nan 8.280 nan 0.000 0.559 128 R N 1.166 121.728 120.500 0.103 0.000 2.235 128 R HA -0.036 4.305 4.340 0.003 0.000 0.213 128 R C -0.188 176.193 176.300 0.134 0.000 1.059 128 R CA 0.703 56.877 56.100 0.123 0.000 0.997 128 R CB 0.147 30.506 30.300 0.098 0.000 0.884 128 R HN 0.470 nan 8.270 nan 0.000 0.462 129 N N -3.572 115.192 118.700 0.106 0.000 3.265 129 N HA -0.074 4.668 4.740 0.003 0.000 0.235 129 N C -0.327 175.199 175.510 0.027 0.000 1.343 129 N CA -0.710 52.384 53.050 0.073 0.000 0.904 129 N CB -0.155 38.359 38.487 0.046 0.000 1.492 129 N HN -0.258 nan 8.380 nan 0.000 0.504 130 F N 0.528 120.302 119.950 -0.293 0.000 2.202 130 F HA -0.049 4.480 4.527 0.003 0.000 0.301 130 F C 2.286 177.958 175.800 -0.213 0.000 1.082 130 F CA 1.715 59.479 58.000 -0.393 0.000 1.313 130 F CB -0.147 38.280 39.000 -0.955 0.000 1.024 130 F HN 0.779 nan 8.300 nan 0.000 0.495 131 Q N 0.720 120.389 119.800 -0.218 0.000 2.170 131 Q HA -0.230 4.112 4.340 0.003 0.000 0.203 131 Q C 2.188 178.064 176.000 -0.207 0.000 0.976 131 Q CA 2.064 57.726 55.803 -0.235 0.000 0.858 131 Q CB -0.461 28.213 28.738 -0.106 0.000 0.907 131 Q HN 0.633 nan 8.270 nan 0.000 0.433 132 E N -0.525 119.587 120.200 -0.147 0.000 2.152 132 E HA -0.158 4.193 4.350 0.003 0.000 0.192 132 E C 1.456 177.923 176.600 -0.223 0.000 0.983 132 E CA 0.863 57.192 56.400 -0.119 0.000 0.818 132 E CB 0.095 29.757 29.700 -0.062 0.000 0.758 132 E HN 0.501 nan 8.360 nan 0.000 0.467 133 E N 0.354 120.380 120.200 -0.289 0.000 2.107 133 E HA -0.139 4.213 4.350 0.003 0.000 0.191 133 E C 2.144 178.513 176.600 -0.385 0.000 0.982 133 E CA 0.948 57.126 56.400 -0.370 0.000 0.809 133 E CB 0.001 29.596 29.700 -0.175 0.000 0.756 133 E HN 0.353 nan 8.360 nan 0.000 0.459 134 I N 1.355 121.647 120.570 -0.463 0.000 2.127 134 I HA -0.290 3.882 4.170 0.003 0.000 0.241 134 I C 2.182 178.179 176.117 -0.199 0.000 1.075 134 I CA 1.430 62.519 61.300 -0.353 0.000 1.334 134 I CB -0.282 37.483 38.000 -0.392 0.000 1.040 134 I HN 0.088 nan 8.210 nan 0.000 0.405 135 E N 0.317 120.423 120.200 -0.158 0.000 2.110 135 E HA -0.247 4.104 4.350 0.003 0.000 0.193 135 E C 2.023 178.570 176.600 -0.089 0.000 0.988 135 E CA 1.308 57.652 56.400 -0.093 0.000 0.804 135 E CB -0.187 29.480 29.700 -0.055 0.000 0.745 135 E HN 0.421 nan 8.360 nan 0.000 0.458 136 F N 1.028 120.817 119.950 -0.270 0.000 2.102 136 F HA -0.150 4.378 4.527 0.003 0.000 0.298 136 F C 1.813 177.414 175.800 -0.333 0.000 1.105 136 F CA 1.256 59.079 58.000 -0.295 0.000 1.239 136 F CB -0.008 38.733 39.000 -0.432 0.000 0.991 136 F HN -0.081 nan 8.300 nan 0.000 0.474 137 L N 0.145 121.245 121.223 -0.205 0.000 2.141 137 L HA -0.209 4.133 4.340 0.003 0.000 0.209 137 L C 2.015 178.725 176.870 -0.268 0.000 1.094 137 L CA 0.897 55.505 54.840 -0.386 0.000 0.763 137 L CB -0.775 40.724 42.059 -0.934 0.000 0.908 137 L HN 0.129 nan 8.230 nan 0.000 0.437 138 N N 0.278 118.883 118.700 -0.158 0.000 2.381 138 N HA -0.105 4.636 4.740 0.003 0.000 0.182 138 N C 1.669 177.096 175.510 -0.138 0.000 1.025 138 N CA 1.236 54.261 53.050 -0.042 0.000 0.888 138 N CB -0.092 38.385 38.487 -0.017 0.000 0.965 138 N HN 0.286 nan 8.380 nan 0.000 0.438 139 A N -0.393 122.279 122.820 -0.246 0.000 2.208 139 A HA 0.150 4.472 4.320 0.003 0.000 0.209 139 A C 1.928 179.294 177.584 -0.363 0.000 1.161 139 A CA 0.384 52.250 52.037 -0.284 0.000 0.782 139 A CB -0.114 18.684 19.000 -0.336 0.000 0.816 139 A HN 0.203 nan 8.150 nan 0.000 0.477 140 I N -2.666 117.628 120.570 -0.460 0.000 3.565 140 I HA 0.226 4.397 4.170 0.003 0.000 0.287 140 I C -0.355 175.345 176.117 -0.695 0.000 1.193 140 I CA 0.200 61.096 61.300 -0.674 0.000 1.402 140 I CB 0.357 37.763 38.000 -0.991 0.000 1.284 140 I HN 0.138 nan 8.210 nan 0.000 0.454 141 F N 1.679 121.514 119.950 -0.192 0.000 2.508 141 F HA 0.402 4.930 4.527 0.003 0.000 0.325 141 F C -1.729 174.004 175.800 -0.111 0.000 1.090 141 F CA -2.268 55.640 58.000 -0.154 0.000 0.945 141 F CB 0.653 39.537 39.000 -0.194 0.000 1.156 141 F HN -0.245 nan 8.300 nan 0.000 0.463 142 P HA -0.009 nan 4.420 nan 0.000 0.238 142 P C -0.019 177.261 177.300 -0.034 0.000 1.183 142 P CA 0.709 63.815 63.100 0.011 0.000 0.813 142 P CB 0.325 32.027 31.700 0.002 0.000 0.944 143 N N 0.470 119.117 118.700 -0.088 0.000 2.546 143 N HA 0.152 4.894 4.740 0.003 0.000 0.286 143 N C 0.480 175.813 175.510 -0.295 0.000 1.259 143 N CA -0.413 52.513 53.050 -0.206 0.000 0.939 143 N CB -0.416 37.882 38.487 -0.316 0.000 1.243 143 N HN -0.128 nan 8.380 nan 0.000 0.511 144 G N -0.451 108.216 108.800 -0.221 0.000 2.503 144 G HA2 0.582 4.544 3.960 0.003 0.000 0.257 144 G HA3 0.582 4.544 3.960 0.003 0.000 0.257 144 G C -0.879 173.694 174.900 -0.544 0.000 1.214 144 G CA -0.484 44.331 45.100 -0.475 0.000 0.839 144 G HN 0.488 nan 8.290 nan 0.000 0.559 145 A N 0.362 122.737 122.820 -0.741 0.000 2.375 145 A HA 0.803 5.125 4.320 0.003 0.000 0.295 145 A C -0.078 177.123 177.584 -0.638 0.000 1.066 145 A CA -0.047 51.673 52.037 -0.528 0.000 0.722 145 A CB 1.315 20.190 19.000 -0.207 0.000 1.206 145 A HN 1.781 nan 8.150 nan 0.000 0.435 146 A N 1.901 124.342 122.820 -0.631 0.000 2.337 146 A HA 0.902 5.224 4.320 0.003 0.000 0.329 146 A C -1.204 176.087 177.584 -0.487 0.000 1.146 146 A CA -0.361 51.493 52.037 -0.304 0.000 0.800 146 A CB 0.628 19.573 19.000 -0.092 0.000 1.220 146 A HN 0.882 nan 8.150 nan 0.000 0.472 147 Y N -0.604 119.845 120.300 0.247 0.000 2.562 147 Y HA 0.560 5.112 4.550 0.003 0.000 0.345 147 Y C -0.169 175.812 175.900 0.136 0.000 1.045 147 Y CA -0.794 57.414 58.100 0.180 0.000 1.028 147 Y CB 2.081 40.634 38.460 0.155 0.000 1.297 147 Y HN 0.784 nan 8.280 nan 0.000 0.463 148 C N 5.332 124.788 119.300 0.259 0.000 2.322 148 C HA 0.735 5.197 4.460 0.003 0.000 0.324 148 C C -1.073 173.892 174.990 -0.042 0.000 1.249 148 C CA -0.774 58.282 59.018 0.063 0.000 1.453 148 C CB -0.920 26.912 27.740 0.153 0.000 2.145 148 C HN 0.690 nan 8.230 nan 0.000 0.466 149 M N 5.220 124.699 119.600 -0.202 0.000 2.363 149 M HA 0.622 5.104 4.480 0.003 0.000 0.343 149 M C 0.696 176.543 176.300 -0.755 0.000 1.165 149 M CA 0.507 55.602 55.300 -0.342 0.000 1.046 149 M CB 0.674 33.134 32.600 -0.233 0.000 1.648 149 M HN 1.206 nan 8.290 nan 0.000 0.452 150 G N 2.292 110.777 108.800 -0.524 0.000 2.685 150 G HA2 -0.172 3.790 3.960 0.003 0.000 0.387 150 G HA3 -0.172 3.790 3.960 0.003 0.000 0.387 150 G C -0.678 174.159 174.900 -0.106 0.000 1.324 150 G CA -0.879 44.051 45.100 -0.284 0.000 0.878 150 G HN 0.840 nan 8.290 nan 0.000 0.527 151 R N 0.170 120.668 120.500 -0.003 0.000 2.351 151 R HA 0.362 4.704 4.340 0.003 0.000 0.318 151 R C 1.292 177.586 176.300 -0.011 0.000 1.055 151 R CA -0.152 55.951 56.100 0.006 0.000 0.968 151 R CB -0.097 30.223 30.300 0.033 0.000 0.974 151 R HN 0.493 nan 8.270 nan 0.000 0.439 152 M N 3.949 123.548 119.600 -0.001 0.000 2.252 152 M HA -0.044 4.438 4.480 0.003 0.000 0.333 152 M C 0.716 177.037 176.300 0.035 0.000 1.111 152 M CA 1.147 56.459 55.300 0.019 0.000 1.140 152 M CB 0.325 32.952 32.600 0.045 0.000 1.538 152 M HN 0.829 nan 8.290 nan 0.000 0.448 153 N N -0.719 118.012 118.700 0.052 0.000 2.800 153 N HA -0.189 4.553 4.740 0.003 0.000 0.250 153 N C -0.421 175.119 175.510 0.050 0.000 1.078 153 N CA 0.492 53.577 53.050 0.058 0.000 0.804 153 N CB -0.624 37.895 38.487 0.054 0.000 1.135 153 N HN 0.671 nan 8.380 nan 0.000 0.565 154 S N -0.544 115.181 115.700 0.041 0.000 3.359 154 S HA 0.310 4.781 4.470 0.003 0.000 0.323 154 S C -1.708 172.921 174.600 0.049 0.000 1.143 154 S CA -0.648 57.581 58.200 0.048 0.000 0.989 154 S CB 0.904 64.132 63.200 0.046 0.000 1.375 154 S HN 0.156 nan 8.310 nan 0.000 0.728 155 D N 1.310 121.754 120.400 0.074 0.000 2.359 155 D HA 0.391 5.032 4.640 0.003 0.000 0.250 155 D C 0.003 176.383 176.300 0.134 0.000 1.264 155 D CA 0.188 54.254 54.000 0.110 0.000 0.911 155 D CB -0.188 40.691 40.800 0.131 0.000 1.056 155 D HN 0.673 nan 8.370 nan 0.000 0.499 156 C N 1.376 120.682 119.300 0.009 0.000 3.108 156 C HA 0.832 5.293 4.460 0.003 0.000 0.321 156 C C -1.281 173.558 174.990 -0.251 0.000 1.357 156 C CA -1.239 57.663 59.018 -0.193 0.000 1.562 156 C CB 0.531 28.054 27.740 -0.361 0.000 2.003 156 C HN 0.716 nan 8.230 nan 0.000 0.460 157 W N 0.545 121.396 121.300 -0.747 0.000 3.022 157 W HA 0.710 5.372 4.660 0.002 0.000 0.335 157 W C -2.113 173.955 176.519 -0.753 0.000 1.133 157 W CA -0.561 56.431 57.345 -0.589 0.000 1.219 157 W CB 1.353 30.682 29.460 -0.218 0.000 1.409 157 W HN 0.759 nan 8.180 nan 0.000 0.507 158 Y N 5.480 125.173 120.300 -1.012 0.000 2.446 158 Y HA 0.735 5.287 4.550 0.003 0.000 0.338 158 Y C -0.592 174.441 175.900 -1.445 0.000 1.055 158 Y CA -1.251 56.086 58.100 -1.272 0.000 1.101 158 Y CB 1.837 39.217 38.460 -1.801 0.000 1.221 158 Y HN 0.336 nan 8.280 nan 0.000 0.460 159 L N 3.137 123.962 121.223 -0.663 0.000 2.482 159 L HA 0.550 4.892 4.340 0.003 0.000 0.263 159 L C -2.327 174.732 176.870 0.315 0.000 0.957 159 L CA -0.858 53.789 54.840 -0.321 0.000 0.836 159 L CB 1.774 43.588 42.059 -0.408 0.000 1.324 159 L HN 0.580 nan 8.230 nan 0.000 0.406 160 Y N 3.531 124.005 120.300 0.291 0.000 2.326 160 Y HA 0.731 5.283 4.550 0.003 0.000 0.331 160 Y C -0.625 175.428 175.900 0.255 0.000 0.962 160 Y CA -0.136 58.163 58.100 0.333 0.000 1.167 160 Y CB 1.703 40.413 38.460 0.417 0.000 1.148 160 Y HN 0.791 nan 8.280 nan 0.000 0.463 161 T N 5.847 120.373 114.554 -0.047 0.000 2.887 161 T HA 0.633 4.985 4.350 0.003 0.000 0.292 161 T C -1.429 173.082 174.700 -0.314 0.000 1.087 161 T CA -0.700 61.335 62.100 -0.108 0.000 1.009 161 T CB 0.844 69.535 68.868 -0.296 0.000 1.203 161 T HN 0.582 nan 8.240 nan 0.000 0.518 162 L N 2.666 123.683 121.223 -0.343 0.000 2.295 162 L HA 0.472 4.813 4.340 0.003 0.000 0.285 162 L C -0.438 176.106 176.870 -0.543 0.000 1.035 162 L CA -0.874 53.623 54.840 -0.570 0.000 0.806 162 L CB 1.415 42.989 42.059 -0.808 0.000 1.214 162 L HN 0.618 nan 8.230 nan 0.000 0.426 163 D N 2.616 122.701 120.400 -0.525 0.000 2.359 163 D HA 0.368 5.009 4.640 0.003 0.000 0.230 163 D C -0.736 175.321 176.300 -0.405 0.000 1.118 163 D CA 0.016 53.834 54.000 -0.303 0.000 0.844 163 D CB 0.523 41.229 40.800 -0.156 0.000 1.059 163 D HN 0.025 nan 8.370 nan 0.000 0.493 173 P HA 0.145 nan 4.420 nan 0.000 0.265 173 P C -1.056 176.288 177.300 0.073 0.000 1.187 173 P CA 0.574 63.699 63.100 0.041 0.000 0.766 173 P CB 0.682 32.405 31.700 0.038 0.000 0.820 174 D N 0.943 121.405 120.400 0.103 0.000 2.736 174 D HA 0.362 5.004 4.640 0.003 0.000 0.223 174 D C -1.490 174.959 176.300 0.248 0.000 1.231 174 D CA -0.277 53.831 54.000 0.179 0.000 0.818 174 D CB 1.393 42.349 40.800 0.261 0.000 1.587 174 D HN 0.375 nan 8.370 nan 0.000 0.463 175 Q N 0.958 120.880 119.800 0.202 0.000 2.527 175 Q HA 0.571 4.913 4.340 0.003 0.000 0.280 175 Q C -1.686 174.345 176.000 0.052 0.000 0.977 175 Q CA -0.744 55.169 55.803 0.184 0.000 0.837 175 Q CB 1.315 30.161 28.738 0.180 0.000 1.454 175 Q HN 0.362 nan 8.270 nan 0.000 0.387 176 T N 1.785 116.341 114.554 0.004 0.000 2.971 176 T HA 0.576 4.928 4.350 0.003 0.000 0.304 176 T C -1.241 173.372 174.700 -0.145 0.000 1.038 176 T CA -0.571 61.477 62.100 -0.086 0.000 1.007 176 T CB 1.338 70.152 68.868 -0.091 0.000 1.055 176 T HN 0.562 nan 8.240 nan 0.000 0.451 177 L N 2.639 123.719 121.223 -0.239 0.000 2.365 177 L HA 0.719 5.061 4.340 0.003 0.000 0.273 177 L C -0.838 175.956 176.870 -0.127 0.000 1.000 177 L CA -0.191 54.486 54.840 -0.273 0.000 0.819 177 L CB 1.552 43.343 42.059 -0.447 0.000 1.284 177 L HN 0.632 nan 8.230 nan 0.000 0.418 178 E N 5.503 125.656 120.200 -0.077 0.000 2.248 178 E HA 0.550 4.902 4.350 0.003 0.000 0.267 178 E C -1.336 175.285 176.600 0.033 0.000 0.877 178 E CA -0.552 55.851 56.400 0.006 0.000 0.759 178 E CB 2.666 32.383 29.700 0.028 0.000 1.182 178 E HN 0.519 nan 8.360 nan 0.000 0.418 179 I N 3.818 124.457 120.570 0.115 0.000 2.448 179 I HA 0.257 4.429 4.170 0.003 0.000 0.281 179 I C -0.857 175.271 176.117 0.019 0.000 1.027 179 I CA -0.507 60.831 61.300 0.062 0.000 1.111 179 I CB 0.959 38.949 38.000 -0.016 0.000 1.236 179 I HN 0.288 nan 8.210 nan 0.000 0.452 180 L N 6.904 128.154 121.223 0.046 0.000 2.277 180 L HA 0.566 4.908 4.340 0.003 0.000 0.284 180 L C -0.370 176.478 176.870 -0.037 0.000 1.028 180 L CA -0.298 54.534 54.840 -0.013 0.000 0.835 180 L CB 0.898 43.071 42.059 0.191 0.000 1.215 180 L HN 0.550 nan 8.230 nan 0.000 0.425 181 M N 2.095 121.518 119.600 -0.295 0.000 2.404 181 M HA 0.525 5.007 4.480 0.003 0.000 0.338 181 M C -0.274 175.935 176.300 -0.152 0.000 1.150 181 M CA -0.045 55.157 55.300 -0.163 0.000 1.016 181 M CB 2.199 34.659 32.600 -0.233 0.000 1.672 181 M HN 0.466 nan 8.290 nan 0.000 0.448 182 S N 0.314 116.069 115.700 0.092 0.000 2.661 182 S HA 0.414 4.886 4.470 0.003 0.000 0.285 182 S C -0.836 173.867 174.600 0.171 0.000 1.138 182 S CA -1.019 57.293 58.200 0.188 0.000 0.855 182 S CB 1.643 65.004 63.200 0.267 0.000 1.136 182 S HN 0.782 nan 8.310 nan 0.000 0.484 183 E N 0.416 120.718 120.200 0.170 0.000 2.228 183 E HA -0.210 4.142 4.350 0.003 0.000 0.213 183 E C -0.987 175.697 176.600 0.141 0.000 1.282 183 E CA 0.081 56.569 56.400 0.147 0.000 0.707 183 E CB -1.571 28.218 29.700 0.147 0.000 1.150 183 E HN 0.301 nan 8.360 nan 0.000 0.362 184 L N 0.502 121.803 121.223 0.131 0.000 2.453 184 L HA 0.163 4.504 4.340 0.003 0.000 0.261 184 L C 1.046 177.993 176.870 0.127 0.000 1.179 184 L CA -0.195 54.727 54.840 0.136 0.000 0.813 184 L CB 0.319 42.459 42.059 0.137 0.000 1.110 184 L HN 0.073 nan 8.230 nan 0.000 0.466 185 D N 2.921 123.398 120.400 0.128 0.000 2.434 185 D HA -0.000 4.641 4.640 0.003 0.000 0.252 185 D C -1.489 174.874 176.300 0.105 0.000 1.185 185 D CA -1.482 52.577 54.000 0.099 0.000 0.886 185 D CB 1.201 42.053 40.800 0.085 0.000 1.148 185 D HN 0.258 nan 8.370 nan 0.000 0.483 186 P HA -0.173 nan 4.420 nan 0.000 0.218 186 P C 0.949 178.286 177.300 0.062 0.000 1.148 186 P CA 1.024 64.169 63.100 0.075 0.000 0.822 186 P CB 0.190 31.914 31.700 0.040 0.000 0.784 187 A N -0.157 122.687 122.820 0.041 0.000 1.969 187 A HA -0.058 4.264 4.320 0.003 0.000 0.218 187 A C 2.393 179.991 177.584 0.024 0.000 1.169 187 A CA 1.448 53.493 52.037 0.014 0.000 0.635 187 A CB -1.391 17.609 19.000 0.001 0.000 0.810 187 A HN 0.099 nan 8.150 nan 0.000 0.445 188 V N -0.332 119.625 119.914 0.070 0.000 2.591 188 V HA -0.157 3.965 4.120 0.003 0.000 0.249 188 V C 2.437 178.663 176.094 0.221 0.000 1.053 188 V CA 1.439 63.803 62.300 0.107 0.000 1.068 188 V CB -0.539 31.376 31.823 0.153 0.000 0.689 188 V HN 0.473 nan 8.190 nan 0.000 0.462 189 M N -0.058 119.706 119.600 0.274 0.000 2.394 189 M HA -0.085 4.397 4.480 0.003 0.000 0.264 189 M C 1.858 178.402 176.300 0.406 0.000 1.073 189 M CA 1.256 56.815 55.300 0.431 0.000 1.111 189 M CB -1.186 31.613 32.600 0.331 0.000 1.401 189 M HN 0.423 nan 8.290 nan 0.000 0.448 190 D N 0.555 121.068 120.400 0.188 0.000 2.178 190 D HA -0.178 4.463 4.640 0.003 0.000 0.201 190 D C 1.831 178.169 176.300 0.063 0.000 0.980 190 D CA 1.139 55.202 54.000 0.105 0.000 0.842 190 D CB 0.176 40.947 40.800 -0.049 0.000 0.948 190 D HN 0.451 nan 8.370 nan 0.000 0.472 191 Q N -1.043 118.637 119.800 -0.200 0.000 2.291 191 Q HA -0.106 4.236 4.340 0.003 0.000 0.206 191 Q C 0.636 176.317 176.000 -0.532 0.000 0.976 191 Q CA 0.650 56.163 55.803 -0.484 0.000 0.875 191 Q CB -0.088 28.105 28.738 -0.908 0.000 0.927 191 Q HN 0.417 nan 8.270 nan 0.000 0.450 192 F N -0.830 119.218 119.950 0.162 0.000 2.660 192 F HA 0.205 4.734 4.527 0.002 0.000 0.297 192 F C -0.340 175.501 175.800 0.068 0.000 1.132 192 F CA -0.413 57.654 58.000 0.110 0.000 1.372 192 F CB -0.020 39.023 39.000 0.071 0.000 1.003 192 F HN -0.088 nan 8.300 nan 0.000 0.524 193 Y N 0.115 120.491 120.300 0.127 0.000 2.352 193 Y HA 0.446 4.999 4.550 0.004 0.000 0.339 193 Y C 0.486 176.434 175.900 0.080 0.000 0.992 193 Y CA -1.510 56.659 58.100 0.115 0.000 1.100 193 Y CB 1.113 39.615 38.460 0.070 0.000 1.192 193 Y HN -0.096 nan 8.280 nan 0.000 0.458 194 M N 4.414 124.133 119.600 0.199 0.000 2.252 194 M HA 0.099 4.581 4.480 0.003 0.000 0.348 194 M C -0.584 175.788 176.300 0.120 0.000 1.334 194 M CA 1.081 56.461 55.300 0.134 0.000 1.071 194 M CB 0.211 32.875 32.600 0.106 0.000 1.763 194 M HN 0.552 nan 8.290 nan 0.000 0.452 195 K N 1.651 122.098 120.400 0.078 0.000 2.435 195 K HA 0.340 4.661 4.320 0.003 0.000 0.251 195 K C -1.355 175.266 176.600 0.035 0.000 0.954 195 K CA -1.082 55.236 56.287 0.052 0.000 0.820 195 K CB 1.674 34.193 32.500 0.032 0.000 1.292 195 K HN 0.504 nan 8.250 nan 0.000 0.436 196 D N 0.790 121.206 120.400 0.027 0.000 2.458 196 D HA 0.084 4.726 4.640 0.003 0.000 0.243 196 D C 1.168 177.476 176.300 0.013 0.000 1.146 196 D CA 1.330 55.342 54.000 0.020 0.000 0.877 196 D CB 1.035 41.844 40.800 0.016 0.000 1.176 196 D HN 0.828 nan 8.370 nan 0.000 0.461 197 G N 1.468 110.275 108.800 0.012 0.000 2.184 197 G HA2 -0.257 3.705 3.960 0.003 0.000 0.264 197 G HA3 -0.257 3.705 3.960 0.003 0.000 0.264 197 G C 0.205 175.110 174.900 0.007 0.000 0.975 197 G CA 0.225 45.330 45.100 0.008 0.000 0.642 197 G HN 0.488 nan 8.290 nan 0.000 0.536 198 V N 2.171 122.092 119.914 0.012 0.000 2.357 198 V HA 0.652 4.774 4.120 0.003 0.000 0.284 198 V C 0.853 176.960 176.094 0.021 0.000 1.018 198 V CA -0.072 62.234 62.300 0.012 0.000 0.841 198 V CB 1.159 32.986 31.823 0.007 0.000 0.991 198 V HN 0.679 nan 8.190 nan 0.000 0.437 199 T N 2.105 116.672 114.554 0.022 0.000 2.881 199 T HA 0.598 4.950 4.350 0.003 0.000 0.278 199 T C 1.414 176.146 174.700 0.052 0.000 0.982 199 T CA 0.103 62.218 62.100 0.026 0.000 0.989 199 T CB 1.782 70.660 68.868 0.016 0.000 1.058 199 T HN 0.670 nan 8.240 nan 0.000 0.529 200 A N 0.451 123.303 122.820 0.054 0.000 1.933 200 A HA -0.043 4.279 4.320 0.003 0.000 0.218 200 A C 2.341 180.011 177.584 0.144 0.000 1.175 200 A CA 1.912 54.019 52.037 0.117 0.000 0.628 200 A CB -0.953 18.055 19.000 0.013 0.000 0.814 200 A HN 0.969 nan 8.150 nan 0.000 0.444 201 K N -0.406 120.037 120.400 0.072 0.000 2.057 201 K HA -0.187 4.134 4.320 0.003 0.000 0.207 201 K C 1.403 178.044 176.600 0.069 0.000 1.049 201 K CA 1.647 57.974 56.287 0.067 0.000 0.931 201 K CB -0.173 32.347 32.500 0.033 0.000 0.714 201 K HN 0.400 nan 8.250 nan 0.000 0.440 202 D N 0.173 120.603 120.400 0.051 0.000 2.104 202 D HA -0.159 4.483 4.640 0.003 0.000 0.194 202 D C 1.972 178.289 176.300 0.029 0.000 0.994 202 D CA 1.344 55.362 54.000 0.031 0.000 0.830 202 D CB -0.269 40.540 40.800 0.015 0.000 0.959 202 D HN 0.048 nan 8.370 nan 0.000 0.452 203 V N 1.163 121.106 119.914 0.048 0.000 2.295 203 V HA -0.236 3.886 4.120 0.003 0.000 0.246 203 V C 2.547 178.669 176.094 0.045 0.000 1.049 203 V CA 1.963 64.269 62.300 0.009 0.000 1.024 203 V CB -0.947 30.897 31.823 0.035 0.000 0.648 203 V HN 0.213 nan 8.190 nan 0.000 0.447 204 T N -0.399 114.252 114.554 0.163 0.000 2.699 204 T HA -0.278 4.074 4.350 0.003 0.000 0.268 204 T C 2.020 176.788 174.700 0.113 0.000 1.036 204 T CA 2.065 64.282 62.100 0.195 0.000 1.147 204 T CB -0.239 68.778 68.868 0.247 0.000 0.862 204 T HN 0.438 nan 8.240 nan 0.000 0.446 205 R N 0.712 121.257 120.500 0.075 0.000 2.052 205 R HA -0.056 4.285 4.340 0.003 0.000 0.226 205 R C 2.347 178.652 176.300 0.009 0.000 1.145 205 R CA 1.115 57.243 56.100 0.046 0.000 0.952 205 R CB -0.021 30.300 30.300 0.036 0.000 0.847 205 R HN 0.238 nan 8.270 nan 0.000 0.431 206 E N 0.721 120.912 120.200 -0.015 0.000 2.153 206 E HA -0.140 4.212 4.350 0.003 0.000 0.194 206 E C 1.875 178.429 176.600 -0.076 0.000 0.988 206 E CA 1.601 57.973 56.400 -0.048 0.000 0.811 206 E CB -0.150 29.512 29.700 -0.063 0.000 0.746 206 E HN 0.463 nan 8.360 nan 0.000 0.466 207 S N -0.827 114.824 115.700 -0.082 0.000 2.489 207 S HA 0.096 4.568 4.470 0.003 0.000 0.228 207 S C 1.723 176.259 174.600 -0.107 0.000 0.995 207 S CA 0.956 59.093 58.200 -0.105 0.000 0.934 207 S CB 0.158 63.330 63.200 -0.047 0.000 0.771 207 S HN 0.348 nan 8.310 nan 0.000 0.522 208 G N 1.020 109.783 108.800 -0.062 0.000 2.194 208 G HA2 -0.242 3.720 3.960 0.003 0.000 0.236 208 G HA3 -0.242 3.720 3.960 0.003 0.000 0.236 208 G C 0.660 175.544 174.900 -0.026 0.000 0.987 208 G CA 0.197 45.255 45.100 -0.070 0.000 0.635 208 G HN 0.511 nan 8.290 nan 0.000 0.520 209 I N 0.392 120.982 120.570 0.033 0.000 2.127 209 I HA -0.192 3.980 4.170 0.003 0.000 0.241 209 I C 2.781 179.093 176.117 0.325 0.000 1.075 209 I CA 1.936 63.351 61.300 0.192 0.000 1.334 209 I CB -0.370 37.790 38.000 0.267 0.000 1.040 209 I HN 0.298 nan 8.210 nan 0.000 0.405 210 R N 0.940 121.595 120.500 0.257 0.000 2.153 210 R HA -0.241 4.101 4.340 0.003 0.000 0.252 210 R C 1.091 177.553 176.300 0.270 0.000 1.158 210 R CA 2.189 58.460 56.100 0.285 0.000 0.975 210 R CB -0.242 30.157 30.300 0.165 0.000 0.871 210 R HN 0.390 nan 8.270 nan 0.000 0.450 211 D N 0.074 120.557 120.400 0.139 0.000 2.339 211 D HA 0.008 4.650 4.640 0.003 0.000 0.217 211 D C 1.643 177.926 176.300 -0.029 0.000 1.050 211 D CA 0.126 54.158 54.000 0.052 0.000 0.856 211 D CB 0.160 40.964 40.800 0.008 0.000 0.922 211 D HN 0.301 nan 8.370 nan 0.000 0.518 212 L N -0.126 121.074 121.223 -0.038 0.000 2.046 212 L HA -0.035 4.307 4.340 0.003 0.000 0.208 212 L C 0.926 177.574 176.870 -0.369 0.000 1.077 212 L CA 1.103 55.817 54.840 -0.209 0.000 0.747 212 L CB 0.027 41.975 42.059 -0.186 0.000 0.896 212 L HN -0.038 nan 8.230 nan 0.000 0.432 213 I N -0.367 119.892 120.570 -0.520 0.000 2.583 213 I HA 0.254 4.425 4.170 0.003 0.000 0.276 213 I C -2.402 173.631 176.117 -0.140 0.000 1.089 213 I CA -1.768 59.225 61.300 -0.511 0.000 1.103 213 I CB 1.515 38.852 38.000 -1.105 0.000 1.209 213 I HN -0.207 nan 8.210 nan 0.000 0.484 214 P HA 0.097 nan 4.420 nan 0.000 0.268 214 P C 0.885 178.222 177.300 0.062 0.000 1.208 214 P CA 0.596 63.714 63.100 0.029 0.000 0.777 214 P CB 0.606 32.303 31.700 -0.006 0.000 0.875 215 G N 0.423 109.276 108.800 0.089 0.000 2.176 215 G HA2 -0.200 3.762 3.960 0.003 0.000 0.252 215 G HA3 -0.200 3.762 3.960 0.003 0.000 0.252 215 G C 0.134 175.116 174.900 0.137 0.000 1.024 215 G CA -0.037 45.117 45.100 0.090 0.000 0.755 215 G HN 0.548 nan 8.290 nan 0.000 0.507 216 S N -1.361 114.465 115.700 0.209 0.000 2.608 216 S HA 0.682 5.153 4.470 0.003 0.000 0.291 216 S C 0.351 175.060 174.600 0.182 0.000 1.146 216 S CA -0.607 57.759 58.200 0.277 0.000 1.043 216 S CB 2.422 65.969 63.200 0.578 0.000 1.037 216 S HN 0.644 nan 8.310 nan 0.000 0.520 217 V N 3.220 123.216 119.914 0.136 0.000 2.364 217 V HA 0.405 4.527 4.120 0.003 0.000 0.272 217 V C -0.232 175.871 176.094 0.015 0.000 1.036 217 V CA -0.294 62.048 62.300 0.070 0.000 0.880 217 V CB 0.290 32.148 31.823 0.059 0.000 0.991 217 V HN 0.688 nan 8.190 nan 0.000 0.460 218 I N 3.920 124.482 120.570 -0.014 0.000 2.493 218 I HA 0.485 4.657 4.170 0.003 0.000 0.298 218 I C -0.720 175.342 176.117 -0.091 0.000 0.998 218 I CA -0.356 60.886 61.300 -0.098 0.000 1.137 218 I CB 2.070 40.022 38.000 -0.081 0.000 1.310 218 I HN 0.528 nan 8.210 nan 0.000 0.445 219 D N 5.307 125.623 120.400 -0.141 0.000 2.542 219 D HA 0.659 5.301 4.640 0.003 0.000 0.252 219 D C -1.200 174.984 176.300 -0.194 0.000 1.222 219 D CA -0.142 53.777 54.000 -0.135 0.000 0.895 219 D CB 1.639 42.364 40.800 -0.125 0.000 1.207 219 D HN 0.628 nan 8.370 nan 0.000 0.558 220 A N 2.518 125.220 122.820 -0.195 0.000 2.413 220 A HA 0.870 5.192 4.320 0.003 0.000 0.307 220 A C -0.407 176.978 177.584 -0.331 0.000 1.087 220 A CA -0.610 51.231 52.037 -0.326 0.000 0.750 220 A CB 1.711 20.544 19.000 -0.278 0.000 1.296 220 A HN 0.524 nan 8.150 nan 0.000 0.423 221 T N -0.559 113.694 114.554 -0.502 0.000 2.916 221 T HA 0.683 5.034 4.350 0.003 0.000 0.305 221 T C -0.562 173.774 174.700 -0.607 0.000 1.119 221 T CA -0.749 61.053 62.100 -0.497 0.000 1.008 221 T CB 1.160 69.689 68.868 -0.565 0.000 1.129 221 T HN 0.499 nan 8.240 nan 0.000 0.480 222 M N 2.589 121.935 119.600 -0.425 0.000 2.363 222 M HA 0.542 5.023 4.480 0.003 0.000 0.343 222 M C -1.218 174.818 176.300 -0.440 0.000 1.165 222 M CA -0.541 54.622 55.300 -0.228 0.000 1.046 222 M CB 1.359 33.964 32.600 0.008 0.000 1.648 222 M HN 0.664 nan 8.290 nan 0.000 0.452 223 F N 1.115 121.105 119.950 0.067 0.000 2.483 223 F HA 0.374 4.903 4.527 0.002 0.000 0.329 223 F C 0.652 176.477 175.800 0.043 0.000 1.064 223 F CA -0.868 57.157 58.000 0.041 0.000 0.986 223 F CB 0.891 39.911 39.000 0.035 0.000 1.218 223 F HN 0.482 nan 8.300 nan 0.000 0.484 224 N N 2.406 121.249 118.700 0.238 0.000 2.419 224 N HA 0.340 5.082 4.740 0.003 0.000 0.264 224 N C -1.587 174.003 175.510 0.133 0.000 1.031 224 N CA -1.698 51.441 53.050 0.148 0.000 0.951 224 N CB 0.956 39.512 38.487 0.115 0.000 1.101 224 N HN 0.324 nan 8.380 nan 0.000 0.488 225 P HA 0.200 nan 4.420 nan 0.000 0.251 225 P C -0.420 176.930 177.300 0.083 0.000 1.223 225 P CA -0.031 63.141 63.100 0.120 0.000 0.796 225 P CB 0.036 31.824 31.700 0.146 0.000 1.068 226 C N -2.873 116.434 119.300 0.012 0.000 3.288 226 C HA 0.920 5.382 4.460 0.003 0.000 0.318 226 C C -0.179 174.847 174.990 0.060 0.000 1.356 226 C CA -0.151 58.781 59.018 -0.144 0.000 1.359 226 C CB 1.402 28.656 27.740 -0.809 0.000 1.688 226 C HN 0.525 nan 8.230 nan 0.000 0.467 227 G N 0.019 108.896 108.800 0.128 0.000 2.592 227 G HA2 0.464 4.425 3.960 0.003 0.000 0.685 227 G HA3 0.464 4.425 3.960 0.003 0.000 0.685 227 G C -1.727 173.464 174.900 0.486 0.000 1.278 227 G CA -0.065 45.219 45.100 0.307 0.000 0.822 227 G HN 2.434 nan 8.290 nan 0.000 0.652 228 Y N 0.632 121.109 120.300 0.295 0.000 2.482 228 Y HA 0.743 5.295 4.550 0.003 0.000 0.334 228 Y C -0.627 175.388 175.900 0.192 0.000 1.091 228 Y CA -0.512 57.706 58.100 0.197 0.000 1.027 228 Y CB 2.058 40.616 38.460 0.163 0.000 1.306 228 Y HN 1.013 nan 8.280 nan 0.000 0.446 229 S N 5.908 121.441 115.700 -0.279 0.000 2.541 229 S HA 0.842 5.313 4.470 0.003 0.000 0.280 229 S C -1.284 172.957 174.600 -0.599 0.000 1.112 229 S CA -0.680 57.392 58.200 -0.213 0.000 0.925 229 S CB 1.574 64.956 63.200 0.303 0.000 1.067 229 S HN 0.761 nan 8.310 nan 0.000 0.479 230 M N 1.395 120.707 119.600 -0.480 0.000 2.569 230 M HA 0.725 5.206 4.480 0.003 0.000 0.279 230 M C -1.899 174.219 176.300 -0.304 0.000 1.253 230 M CA -0.525 54.546 55.300 -0.383 0.000 0.867 230 M CB 1.411 33.841 32.600 -0.283 0.000 1.727 230 M HN 0.257 nan 8.290 nan 0.000 0.467 231 N N 0.323 118.857 118.700 -0.276 0.000 2.249 231 N HA 0.857 5.599 4.740 0.003 0.000 0.296 231 N C -1.363 173.938 175.510 -0.349 0.000 1.051 231 N CA -0.259 52.683 53.050 -0.179 0.000 0.815 231 N CB 2.435 40.839 38.487 -0.139 0.000 1.487 231 N HN 1.078 nan 8.380 nan 0.000 0.475 232 G N 0.468 108.951 108.800 -0.528 0.000 2.524 232 G HA2 0.798 4.760 3.960 0.003 0.000 0.310 232 G HA3 0.798 4.760 3.960 0.003 0.000 0.310 232 G C -0.930 173.922 174.900 -0.080 0.000 1.279 232 G CA -0.416 44.246 45.100 -0.731 0.000 0.974 232 G HN 0.351 nan 8.290 nan 0.000 0.484 233 M N 0.816 120.504 119.600 0.146 0.000 2.421 233 M HA 0.382 4.864 4.480 0.003 0.000 0.287 233 M C -0.819 175.622 176.300 0.235 0.000 1.183 233 M CA -0.686 54.763 55.300 0.248 0.000 0.916 233 M CB 3.294 36.017 32.600 0.205 0.000 1.701 233 M HN 0.358 nan 8.290 nan 0.000 0.470 234 K N -0.021 120.507 120.400 0.212 0.000 2.221 234 K HA 0.469 4.791 4.320 0.003 0.000 0.243 234 K C 0.795 177.464 176.600 0.115 0.000 0.968 234 K CA -0.499 55.880 56.287 0.152 0.000 0.846 234 K CB 1.741 34.316 32.500 0.124 0.000 1.141 234 K HN 0.769 nan 8.250 nan 0.000 0.434 235 S N 0.075 115.829 115.700 0.089 0.000 2.442 235 S HA -0.167 4.305 4.470 0.003 0.000 0.236 235 S C 1.227 175.868 174.600 0.068 0.000 1.007 235 S CA 1.493 59.738 58.200 0.074 0.000 0.965 235 S CB -0.360 62.876 63.200 0.060 0.000 0.773 235 S HN 0.801 nan 8.310 nan 0.000 0.504 236 D N 0.870 121.307 120.400 0.063 0.000 2.363 236 D HA 0.180 4.822 4.640 0.003 0.000 0.226 236 D C 1.397 177.734 176.300 0.062 0.000 1.020 236 D CA 0.790 54.823 54.000 0.054 0.000 0.892 236 D CB -0.604 40.220 40.800 0.039 0.000 0.900 236 D HN 0.613 nan 8.370 nan 0.000 0.531 237 G N -0.696 108.152 108.800 0.081 0.000 2.211 237 G HA2 -0.224 3.738 3.960 0.003 0.000 0.201 237 G HA3 -0.224 3.738 3.960 0.003 0.000 0.201 237 G C 0.386 175.349 174.900 0.105 0.000 0.997 237 G CA 0.070 45.227 45.100 0.095 0.000 0.652 237 G HN 0.428 nan 8.290 nan 0.000 0.500 238 T N 1.631 116.232 114.554 0.079 0.000 2.916 238 T HA 0.502 4.854 4.350 0.003 0.000 0.303 238 T C -0.120 174.651 174.700 0.119 0.000 1.025 238 T CA 1.066 63.188 62.100 0.037 0.000 1.142 238 T CB 0.641 69.520 68.868 0.019 0.000 0.947 238 T HN 0.953 nan 8.240 nan 0.000 0.544 239 Y N 0.765 121.069 120.300 0.008 0.000 2.576 239 Y HA 0.829 5.381 4.550 0.003 0.000 0.346 239 Y C -1.611 174.345 175.900 0.093 0.000 1.018 239 Y CA -1.972 56.107 58.100 -0.034 0.000 1.050 239 Y CB 1.474 39.594 38.460 -0.566 0.000 1.280 239 Y HN 0.757 nan 8.280 nan 0.000 0.474 240 W N 0.522 121.766 121.300 -0.093 0.000 3.213 240 W HA 0.725 5.387 4.660 0.002 0.000 0.318 240 W C -2.352 174.204 176.519 0.063 0.000 1.248 240 W CA -1.290 55.934 57.345 -0.200 0.000 1.187 240 W CB 1.052 30.368 29.460 -0.241 0.000 1.403 240 W HN 0.798 nan 8.180 nan 0.000 0.556 241 T N 1.516 116.128 114.554 0.098 0.000 2.916 241 T HA 0.773 5.125 4.350 0.003 0.000 0.305 241 T C -0.888 173.777 174.700 -0.059 0.000 1.119 241 T CA -0.665 61.457 62.100 0.036 0.000 1.008 241 T CB 2.509 71.510 68.868 0.222 0.000 1.129 241 T HN 0.414 nan 8.240 nan 0.000 0.480 242 I N 2.079 122.529 120.570 -0.200 0.000 2.607 242 I HA 0.394 4.566 4.170 0.003 0.000 0.290 242 I C -1.052 174.802 176.117 -0.438 0.000 1.129 242 I CA -0.842 60.390 61.300 -0.114 0.000 1.042 242 I CB 2.097 40.207 38.000 0.183 0.000 1.242 242 I HN 0.602 nan 8.210 nan 0.000 0.421 243 H N 6.820 125.927 119.070 0.062 0.000 2.689 243 H HA 0.570 5.128 4.556 0.003 0.000 0.346 243 H C -1.027 174.309 175.328 0.013 0.000 1.037 243 H CA -0.472 55.625 56.048 0.081 0.000 1.234 243 H CB 2.571 32.389 29.762 0.094 0.000 1.572 243 H HN 0.367 nan 8.280 nan 0.000 0.524 244 I N 2.488 123.133 120.570 0.126 0.000 2.389 244 I HA 0.166 4.338 4.170 0.003 0.000 0.288 244 I C 0.000 176.181 176.117 0.105 0.000 0.999 244 I CA -0.391 60.897 61.300 -0.021 0.000 1.129 244 I CB 1.978 39.781 38.000 -0.329 0.000 1.288 244 I HN 0.385 nan 8.210 nan 0.000 0.444 245 T N 7.647 122.282 114.554 0.135 0.000 3.053 245 T HA 0.241 4.593 4.350 0.003 0.000 0.363 245 T C -1.627 173.164 174.700 0.151 0.000 1.239 245 T CA -1.110 61.108 62.100 0.197 0.000 1.071 245 T CB 1.085 70.137 68.868 0.306 0.000 1.089 245 T HN 0.465 nan 8.240 nan 0.000 0.527 246 P HA -0.012 nan 4.420 nan 0.000 0.225 246 P C 0.102 177.445 177.300 0.070 0.000 1.156 246 P CA 0.414 63.576 63.100 0.103 0.000 0.787 246 P CB 0.320 32.093 31.700 0.122 0.000 0.802 247 E N 2.254 122.402 120.200 -0.087 0.000 2.608 247 E HA -0.057 4.295 4.350 0.003 0.000 0.259 247 E C -1.220 175.191 176.600 -0.316 0.000 0.951 247 E CA -0.668 55.581 56.400 -0.250 0.000 0.945 247 E CB -0.115 29.161 29.700 -0.707 0.000 0.916 247 E HN 0.290 nan 8.360 nan 0.000 0.477 248 P HA -0.185 nan 4.420 nan 0.000 0.219 248 P C 0.266 177.494 177.300 -0.120 0.000 1.146 248 P CA 1.210 64.261 63.100 -0.081 0.000 0.808 248 P CB 0.379 32.068 31.700 -0.018 0.000 0.779 249 E N -0.455 119.597 120.200 -0.246 0.000 2.268 249 E HA -0.075 4.277 4.350 0.003 0.000 0.195 249 E C 0.654 177.287 176.600 0.056 0.000 0.995 249 E CA 0.959 57.310 56.400 -0.083 0.000 0.836 249 E CB -0.570 29.143 29.700 0.021 0.000 0.763 249 E HN 0.533 nan 8.360 nan 0.000 0.491 250 F N -1.826 118.185 119.950 0.101 0.000 2.481 250 F HA 0.372 4.901 4.527 0.003 0.000 0.386 250 F C -0.331 175.552 175.800 0.138 0.000 1.454 250 F CA -1.335 56.726 58.000 0.101 0.000 1.092 250 F CB -0.697 38.342 39.000 0.065 0.000 1.346 250 F HN -0.211 nan 8.300 nan 0.000 0.511 251 S N 0.569 116.342 115.700 0.121 0.000 2.558 251 S HA 0.339 4.811 4.470 0.003 0.000 0.291 251 S C -0.955 173.823 174.600 0.297 0.000 1.306 251 S CA 0.107 58.404 58.200 0.162 0.000 1.056 251 S CB 0.987 64.251 63.200 0.108 0.000 0.836 251 S HN 0.588 nan 8.310 nan 0.000 0.504 252 Y N 1.100 121.461 120.300 0.101 0.000 2.424 252 Y HA 0.495 5.047 4.550 0.002 0.000 0.323 252 Y C -1.660 174.237 175.900 -0.004 0.000 1.174 252 Y CA -0.869 57.276 58.100 0.076 0.000 1.060 252 Y CB 1.312 39.844 38.460 0.121 0.000 1.314 252 Y HN 0.711 nan 8.280 nan 0.000 0.439 253 V N 4.964 124.493 119.914 -0.642 0.000 2.638 253 V HA 0.669 4.791 4.120 0.003 0.000 0.306 253 V C -0.833 174.839 176.094 -0.703 0.000 1.052 253 V CA -0.543 61.392 62.300 -0.608 0.000 0.885 253 V CB 1.913 33.260 31.823 -0.793 0.000 0.999 253 V HN 0.795 nan 8.190 nan 0.000 0.424 254 S N 4.138 119.623 115.700 -0.359 0.000 2.503 254 S HA 0.869 5.341 4.470 0.003 0.000 0.301 254 S C -1.171 173.431 174.600 0.003 0.000 1.087 254 S CA -0.579 57.540 58.200 -0.135 0.000 1.042 254 S CB 1.999 65.276 63.200 0.129 0.000 1.043 254 S HN 0.761 nan 8.310 nan 0.000 0.489 255 F N 1.425 121.320 119.950 -0.092 0.000 2.547 255 F HA 0.703 5.232 4.527 0.003 0.000 0.316 255 F C -0.687 175.135 175.800 0.037 0.000 1.121 255 F CA -0.424 57.569 58.000 -0.011 0.000 0.911 255 F CB 1.676 40.653 39.000 -0.037 0.000 1.179 255 F HN 0.906 nan 8.300 nan 0.000 0.443 256 E N 4.034 123.841 120.200 -0.655 0.000 2.331 256 E HA 0.549 4.901 4.350 0.003 0.000 0.275 256 E C -1.832 174.389 176.600 -0.632 0.000 0.895 256 E CA -0.565 55.572 56.400 -0.438 0.000 0.753 256 E CB 2.425 32.087 29.700 -0.064 0.000 1.216 256 E HN 0.756 nan 8.360 nan 0.000 0.434 257 T N 1.368 115.597 114.554 -0.541 0.000 2.830 257 T HA 0.224 4.576 4.350 0.003 0.000 0.322 257 T C -0.911 173.434 174.700 -0.591 0.000 1.501 257 T CA -0.584 61.122 62.100 -0.656 0.000 1.036 257 T CB 0.842 69.452 68.868 -0.429 0.000 1.379 257 T HN 0.599 nan 8.240 nan 0.000 0.493 258 N N 2.812 121.052 118.700 -0.767 0.000 2.204 258 N HA 0.151 4.893 4.740 0.003 0.000 0.219 258 N C 0.205 175.611 175.510 -0.174 0.000 1.151 258 N CA -0.413 52.404 53.050 -0.388 0.000 0.867 258 N CB -0.295 37.999 38.487 -0.320 0.000 1.043 258 N HN 0.442 nan 8.380 nan 0.000 0.516 259 L N 1.515 122.644 121.223 -0.156 0.000 2.578 259 L HA 0.090 4.432 4.340 0.003 0.000 0.279 259 L C 0.352 177.267 176.870 0.075 0.000 1.227 259 L CA 0.210 55.022 54.840 -0.046 0.000 0.900 259 L CB 0.422 42.447 42.059 -0.057 0.000 1.144 259 L HN 0.167 nan 8.230 nan 0.000 0.496 260 S N 4.817 120.531 115.700 0.023 0.000 2.499 260 S HA 0.433 4.905 4.470 0.003 0.000 0.275 260 S C -0.497 174.043 174.600 -0.100 0.000 1.257 260 S CA -0.601 57.612 58.200 0.022 0.000 1.050 260 S CB 0.137 63.340 63.200 0.005 0.000 0.937 260 S HN 0.725 nan 8.310 nan 0.000 0.490 261 Q N 2.090 121.732 119.800 -0.264 0.000 2.379 261 Q HA 0.256 4.598 4.340 0.003 0.000 0.278 261 Q C 0.760 176.492 176.000 -0.448 0.000 1.068 261 Q CA -0.559 54.948 55.803 -0.493 0.000 0.816 261 Q CB 1.638 29.793 28.738 -0.972 0.000 1.387 261 Q HN 0.844 nan 8.270 nan 0.000 0.413 262 T N -2.740 111.632 114.554 -0.303 0.000 3.023 262 T HA 0.079 4.431 4.350 0.003 0.000 0.266 262 T C 0.783 175.356 174.700 -0.211 0.000 1.093 262 T CA 0.584 62.569 62.100 -0.193 0.000 1.129 262 T CB 0.247 69.041 68.868 -0.125 0.000 0.899 262 T HN 0.287 nan 8.240 nan 0.000 0.491 263 S N -0.834 114.672 115.700 -0.324 0.000 2.543 263 S HA 0.515 4.987 4.470 0.003 0.000 0.271 263 S C -1.125 173.244 174.600 -0.384 0.000 1.148 263 S CA -0.828 57.228 58.200 -0.239 0.000 0.914 263 S CB 0.992 64.115 63.200 -0.130 0.000 1.096 263 S HN 0.233 nan 8.310 nan 0.000 0.471 264 Y N 2.190 122.452 120.300 -0.063 0.000 2.457 264 Y HA 0.177 4.728 4.550 0.003 0.000 0.263 264 Y C 1.394 177.239 175.900 -0.092 0.000 1.164 264 Y CA -0.037 58.018 58.100 -0.075 0.000 1.274 264 Y CB 0.060 38.478 38.460 -0.069 0.000 1.097 264 Y HN 0.651 nan 8.280 nan 0.000 0.523 265 D N 0.220 120.624 120.400 0.006 0.000 2.123 265 D HA -0.220 4.421 4.640 0.003 0.000 0.196 265 D C 1.741 177.997 176.300 -0.073 0.000 0.992 265 D CA 1.860 55.841 54.000 -0.032 0.000 0.833 265 D CB 0.019 40.799 40.800 -0.033 0.000 0.954 265 D HN 0.304 nan 8.370 nan 0.000 0.455 266 D N -0.315 120.033 120.400 -0.088 0.000 2.077 266 D HA -0.131 4.511 4.640 0.003 0.000 0.196 266 D C 1.867 178.089 176.300 -0.129 0.000 0.986 266 D CA 0.555 54.490 54.000 -0.107 0.000 0.829 266 D CB -0.153 40.579 40.800 -0.113 0.000 0.983 266 D HN 0.068 nan 8.370 nan 0.000 0.453 267 L N 0.400 121.552 121.223 -0.120 0.000 2.042 267 L HA -0.069 4.272 4.340 0.003 0.000 0.210 267 L C 2.196 178.937 176.870 -0.216 0.000 1.076 267 L CA 1.512 56.263 54.840 -0.148 0.000 0.749 267 L CB -0.528 41.497 42.059 -0.056 0.000 0.893 267 L HN 0.224 nan 8.230 nan 0.000 0.432 268 I N -0.799 119.673 120.570 -0.165 0.000 2.226 268 I HA -0.303 3.869 4.170 0.003 0.000 0.245 268 I C 2.740 178.662 176.117 -0.326 0.000 1.100 268 I CA 1.442 62.589 61.300 -0.254 0.000 1.374 268 I CB -0.388 37.504 38.000 -0.179 0.000 1.057 268 I HN 0.314 nan 8.210 nan 0.000 0.413 269 R N 1.446 121.803 120.500 -0.238 0.000 2.081 269 R HA -0.188 4.154 4.340 0.003 0.000 0.235 269 R C 2.238 178.410 176.300 -0.213 0.000 1.131 269 R CA 1.528 57.504 56.100 -0.207 0.000 0.960 269 R CB -0.018 30.201 30.300 -0.134 0.000 0.856 269 R HN 0.282 nan 8.270 nan 0.000 0.436 270 K N -0.291 119.977 120.400 -0.220 0.000 2.057 270 K HA -0.087 4.235 4.320 0.003 0.000 0.207 270 K C 2.018 178.451 176.600 -0.277 0.000 1.049 270 K CA 1.516 57.669 56.287 -0.224 0.000 0.931 270 K CB -0.015 32.353 32.500 -0.220 0.000 0.714 270 K HN 0.031 nan 8.250 nan 0.000 0.440 271 V N 0.859 120.559 119.914 -0.356 0.000 2.307 271 V HA -0.197 3.925 4.120 0.003 0.000 0.245 271 V C 2.195 178.150 176.094 -0.231 0.000 1.045 271 V CA 1.420 63.507 62.300 -0.356 0.000 1.024 271 V CB -0.217 31.241 31.823 -0.608 0.000 0.651 271 V HN 0.085 nan 8.190 nan 0.000 0.449 272 V N -0.065 119.636 119.914 -0.355 0.000 2.515 272 V HA -0.243 3.879 4.120 0.003 0.000 0.250 272 V C 2.409 178.407 176.094 -0.160 0.000 1.058 272 V CA 2.115 64.194 62.300 -0.370 0.000 1.064 272 V CB -0.487 30.938 31.823 -0.663 0.000 0.675 272 V HN 0.660 nan 8.190 nan 0.000 0.461 273 E N -0.173 119.930 120.200 -0.161 0.000 2.208 273 E HA -0.140 4.212 4.350 0.003 0.000 0.193 273 E C 2.147 178.650 176.600 -0.162 0.000 0.988 273 E CA 0.978 57.311 56.400 -0.112 0.000 0.828 273 E CB 0.184 29.816 29.700 -0.114 0.000 0.763 273 E HN 0.451 nan 8.360 nan 0.000 0.478 274 V N 0.143 119.889 119.914 -0.280 0.000 2.379 274 V HA -0.169 3.953 4.120 0.003 0.000 0.245 274 V C 1.524 177.293 176.094 -0.541 0.000 1.044 274 V CA 1.468 63.480 62.300 -0.481 0.000 1.036 274 V CB -0.326 31.040 31.823 -0.762 0.000 0.664 274 V HN 0.282 nan 8.190 nan 0.000 0.453 275 F N -0.476 119.431 119.950 -0.073 0.000 2.714 275 F HA 0.305 4.834 4.527 0.002 0.000 0.294 275 F C 1.147 176.943 175.800 -0.007 0.000 1.120 275 F CA -0.442 57.536 58.000 -0.036 0.000 1.398 275 F CB -0.316 38.624 39.000 -0.100 0.000 1.120 275 F HN -0.031 nan 8.300 nan 0.000 0.589 276 K N 0.944 121.416 120.400 0.121 0.000 3.689 276 K HA -0.171 4.150 4.320 0.003 0.000 0.276 276 K C -2.723 173.991 176.600 0.190 0.000 0.932 276 K CA -0.065 56.307 56.287 0.142 0.000 0.758 276 K CB -1.636 30.921 32.500 0.093 0.000 1.500 276 K HN 0.197 nan 8.250 nan 0.000 0.448 277 P HA 0.033 nan 4.420 nan 0.000 0.277 277 P C 0.776 178.307 177.300 0.385 0.000 1.240 277 P CA -0.023 63.218 63.100 0.233 0.000 0.798 277 P CB 1.287 33.066 31.700 0.132 0.000 0.979 278 G N 1.615 110.593 108.800 0.297 0.000 2.551 278 G HA2 0.015 3.977 3.960 0.003 0.000 0.216 278 G HA3 0.015 3.977 3.960 0.003 0.000 0.216 278 G C 0.373 175.494 174.900 0.368 0.000 1.137 278 G CA 0.218 45.487 45.100 0.283 0.000 0.798 278 G HN 0.683 nan 8.290 nan 0.000 0.536 279 K N -1.264 119.359 120.400 0.372 0.000 2.587 279 K HA 0.588 4.909 4.320 0.003 0.000 0.276 279 K C -1.531 175.271 176.600 0.337 0.000 0.956 279 K CA -1.104 55.374 56.287 0.317 0.000 0.857 279 K CB 1.580 34.193 32.500 0.189 0.000 1.431 279 K HN 0.257 nan 8.250 nan 0.000 0.420 280 F N -1.377 118.596 119.950 0.038 0.000 2.770 280 F HA 0.670 5.198 4.527 0.002 0.000 0.313 280 F C -1.760 174.036 175.800 -0.008 0.000 1.154 280 F CA -0.983 57.001 58.000 -0.027 0.000 0.923 280 F CB 0.883 39.790 39.000 -0.156 0.000 1.301 280 F HN 0.444 nan 8.300 nan 0.000 0.449 281 V N -0.614 119.335 119.914 0.058 0.000 3.001 281 V HA 0.993 5.114 4.120 0.003 0.000 0.314 281 V C -0.675 175.386 176.094 -0.055 0.000 1.099 281 V CA -0.215 61.977 62.300 -0.179 0.000 0.989 281 V CB 1.357 33.053 31.823 -0.212 0.000 1.040 281 V HN 1.416 nan 8.190 nan 0.000 0.434 282 T N -0.245 114.162 114.554 -0.244 0.000 2.893 282 T HA 0.849 5.200 4.350 0.003 0.000 0.291 282 T C -0.262 174.207 174.700 -0.385 0.000 1.028 282 T CA -0.056 61.935 62.100 -0.181 0.000 0.995 282 T CB 1.665 70.491 68.868 -0.070 0.000 1.051 282 T HN 1.599 nan 8.240 nan 0.000 0.470 283 T N 0.424 114.763 114.554 -0.359 0.000 2.893 283 T HA 0.719 5.070 4.350 0.003 0.000 0.293 283 T C -1.179 173.248 174.700 -0.455 0.000 1.027 283 T CA -0.910 60.872 62.100 -0.530 0.000 0.988 283 T CB 1.587 70.100 68.868 -0.592 0.000 1.043 283 T HN 0.811 nan 8.240 nan 0.000 0.461 284 L N 2.607 123.408 121.223 -0.704 0.000 2.476 284 L HA 0.760 5.102 4.340 0.003 0.000 0.269 284 L C -2.111 174.506 176.870 -0.423 0.000 0.965 284 L CA -0.806 53.749 54.840 -0.474 0.000 0.845 284 L CB 1.402 43.189 42.059 -0.453 0.000 1.259 284 L HN 0.797 nan 8.230 nan 0.000 0.403 285 F N 4.491 124.381 119.950 -0.101 0.000 2.469 285 F HA 0.801 5.329 4.527 0.003 0.000 0.332 285 F C -0.219 175.677 175.800 0.161 0.000 1.103 285 F CA -0.602 57.454 58.000 0.093 0.000 0.979 285 F CB 2.213 41.138 39.000 -0.125 0.000 1.137 285 F HN 0.166 nan 8.300 nan 0.000 0.463 286 V N 3.695 123.909 119.914 0.500 0.000 2.711 286 V HA 0.276 4.397 4.120 0.003 0.000 0.304 286 V C -0.712 175.568 176.094 0.310 0.000 1.097 286 V CA -1.058 61.457 62.300 0.358 0.000 0.906 286 V CB 1.820 33.752 31.823 0.183 0.000 1.015 286 V HN 0.803 nan 8.190 nan 0.000 0.427 287 N N 4.348 123.114 118.700 0.110 0.000 2.418 287 N HA 0.239 4.980 4.740 0.003 0.000 0.283 287 N C 0.720 176.199 175.510 -0.051 0.000 1.267 287 N CA -0.583 52.354 53.050 -0.188 0.000 0.975 287 N CB 0.531 38.691 38.487 -0.546 0.000 1.167 287 N HN 0.420 nan 8.380 nan 0.000 0.581 288 Q N -0.482 119.277 119.800 -0.069 0.000 2.224 288 Q HA 0.030 4.372 4.340 0.003 0.000 0.203 288 Q C 1.275 177.269 176.000 -0.010 0.000 0.970 288 Q CA 1.217 57.007 55.803 -0.022 0.000 0.865 288 Q CB -0.511 28.216 28.738 -0.018 0.000 0.922 288 Q HN 0.687 nan 8.270 nan 0.000 0.445 289 S N 0.392 116.083 115.700 -0.016 0.000 2.528 289 S HA 0.025 4.497 4.470 0.003 0.000 0.219 289 S C 0.990 175.599 174.600 0.015 0.000 0.985 289 S CA -0.136 58.064 58.200 0.000 0.000 0.914 289 S CB 0.207 63.407 63.200 -0.000 0.000 0.776 289 S HN 0.271 nan 8.310 nan 0.000 0.526 290 S N 1.585 117.301 115.700 0.026 0.000 2.563 290 S HA 0.055 4.527 4.470 0.003 0.000 0.284 290 S C 1.176 175.799 174.600 0.037 0.000 1.331 290 S CA -0.252 57.978 58.200 0.050 0.000 1.047 290 S CB 0.393 63.647 63.200 0.090 0.000 0.859 290 S HN 0.091 nan 8.310 nan 0.000 0.514 291 K N 1.886 122.305 120.400 0.032 0.000 2.439 291 K HA 0.027 4.348 4.320 0.003 0.000 0.197 291 K C 1.090 177.691 176.600 0.001 0.000 1.041 291 K CA 0.161 56.452 56.287 0.007 0.000 0.970 291 K CB -1.090 31.402 32.500 -0.012 0.000 0.773 291 K HN 0.620 nan 8.250 nan 0.000 0.479 300 Q N 0.126 119.997 119.800 0.118 0.000 1.802 300 Q HA -0.234 4.107 4.340 0.003 0.000 0.387 300 Q C -0.008 176.110 176.000 0.197 0.000 0.822 300 Q CA 1.133 56.999 55.803 0.106 0.000 0.840 300 Q CB -1.136 27.629 28.738 0.045 0.000 3.553 300 Q HN 0.632 nan 8.270 nan 0.000 0.735 301 K N 1.532 122.003 120.400 0.117 0.000 2.248 301 K HA 0.433 4.755 4.320 0.003 0.000 0.281 301 K C -0.470 176.165 176.600 0.058 0.000 1.054 301 K CA -0.291 56.066 56.287 0.117 0.000 0.903 301 K CB 0.506 33.047 32.500 0.069 0.000 1.077 301 K HN 0.196 nan 8.250 nan 0.000 0.474 302 I N 3.254 123.858 120.570 0.058 0.000 2.418 302 I HA 0.149 4.321 4.170 0.003 0.000 0.287 302 I C 0.258 176.452 176.117 0.129 0.000 1.008 302 I CA -0.712 60.570 61.300 -0.029 0.000 1.104 302 I CB 1.456 39.246 38.000 -0.351 0.000 1.264 302 I HN 0.687 nan 8.210 nan 0.000 0.438 303 E N 4.339 124.600 120.200 0.102 0.000 2.480 303 E HA 0.224 4.575 4.350 0.003 0.000 0.258 303 E C 1.168 177.852 176.600 0.141 0.000 0.984 303 E CA 1.061 57.519 56.400 0.097 0.000 0.930 303 E CB 0.460 30.185 29.700 0.042 0.000 0.936 303 E HN 0.925 nan 8.360 nan 0.000 0.466 304 G N 3.636 112.449 108.800 0.022 0.000 2.176 304 G HA2 -0.283 3.679 3.960 0.003 0.000 0.253 304 G HA3 -0.283 3.679 3.960 0.003 0.000 0.253 304 G C -0.220 174.435 174.900 -0.409 0.000 0.979 304 G CA 0.226 45.214 45.100 -0.188 0.000 0.641 304 G HN 0.466 nan 8.290 nan 0.000 0.530 305 F N 0.218 120.205 119.950 0.063 0.000 2.561 305 F HA 0.684 5.213 4.527 0.004 0.000 0.321 305 F C 0.317 176.209 175.800 0.153 0.000 1.065 305 F CA -1.016 57.054 58.000 0.116 0.000 0.934 305 F CB 1.964 41.045 39.000 0.135 0.000 1.215 305 F HN -0.004 nan 8.300 nan 0.000 0.471 306 K N 2.379 122.967 120.400 0.313 0.000 2.206 306 K HA 0.404 4.726 4.320 0.003 0.000 0.264 306 K C -0.440 176.241 176.600 0.136 0.000 0.967 306 K CA -0.762 55.634 56.287 0.182 0.000 0.844 306 K CB 1.147 33.695 32.500 0.081 0.000 1.099 306 K HN 0.737 nan 8.250 nan 0.000 0.441 307 R N 5.641 126.144 120.500 0.006 0.000 2.288 307 R HA 0.092 4.434 4.340 0.003 0.000 0.330 307 R C 0.610 176.740 176.300 -0.284 0.000 1.069 307 R CA -0.025 55.846 56.100 -0.381 0.000 0.941 307 R CB 0.309 30.389 30.300 -0.367 0.000 0.998 307 R HN 0.775 nan 8.270 nan 0.000 0.452 308 L N 2.469 123.492 121.223 -0.333 0.000 2.127 308 L HA 0.158 4.500 4.340 0.003 0.000 0.203 308 L C 0.335 177.101 176.870 -0.172 0.000 1.080 308 L CA 0.862 55.589 54.840 -0.189 0.000 0.768 308 L CB 0.037 42.013 42.059 -0.139 0.000 0.924 308 L HN 0.618 nan 8.230 nan 0.000 0.444 309 D N -2.113 118.137 120.400 -0.250 0.000 2.661 309 D HA 0.322 4.964 4.640 0.003 0.000 0.228 309 D C -1.701 174.472 176.300 -0.211 0.000 1.210 309 D CA -0.221 53.695 54.000 -0.139 0.000 0.826 309 D CB 3.277 44.093 40.800 0.027 0.000 1.542 309 D HN -0.164 nan 8.370 nan 0.000 0.447 310 C N 1.794 121.038 119.300 -0.093 0.000 2.727 310 C HA 0.371 4.832 4.460 0.003 0.000 0.369 310 C C -1.505 173.487 174.990 0.003 0.000 1.067 310 C CA -0.215 58.742 59.018 -0.102 0.000 1.273 310 C CB 0.551 28.198 27.740 -0.155 0.000 1.778 310 C HN 0.484 nan 8.230 nan 0.000 0.467 311 Q N 3.511 123.361 119.800 0.083 0.000 2.323 311 Q HA 0.596 4.938 4.340 0.003 0.000 0.271 311 Q C -0.786 175.251 176.000 0.061 0.000 1.048 311 Q CA -0.329 55.530 55.803 0.093 0.000 0.792 311 Q CB 2.633 31.462 28.738 0.152 0.000 1.280 311 Q HN 0.742 nan 8.270 nan 0.000 0.441 312 S N 0.687 116.396 115.700 0.015 0.000 2.621 312 S HA 0.921 5.392 4.470 0.003 0.000 0.302 312 S C -1.031 173.554 174.600 -0.024 0.000 1.093 312 S CA -0.684 57.502 58.200 -0.023 0.000 1.017 312 S CB 1.801 64.960 63.200 -0.067 0.000 1.077 312 S HN 0.694 nan 8.310 nan 0.000 0.517 313 A N 1.754 124.515 122.820 -0.097 0.000 2.594 313 A HA 0.788 5.110 4.320 0.003 0.000 0.295 313 A C -1.432 175.821 177.584 -0.552 0.000 1.071 313 A CA -0.726 51.077 52.037 -0.391 0.000 0.685 313 A CB 1.193 19.782 19.000 -0.685 0.000 1.285 313 A HN 0.727 nan 8.150 nan 0.000 0.405 314 M N 2.188 121.443 119.600 -0.575 0.000 2.125 314 M HA 0.513 4.995 4.480 0.003 0.000 0.321 314 M C -1.437 174.625 176.300 -0.396 0.000 0.983 314 M CA -0.003 55.082 55.300 -0.359 0.000 0.934 314 M CB 0.990 33.509 32.600 -0.134 0.000 1.542 314 M HN 0.666 nan 8.290 nan 0.000 0.424 315 F N 0.637 120.670 119.950 0.139 0.000 2.561 315 F HA 0.450 4.978 4.527 0.003 0.000 0.384 315 F C 1.588 177.507 175.800 0.199 0.000 1.131 315 F CA -0.878 57.224 58.000 0.169 0.000 1.133 315 F CB 0.062 39.229 39.000 0.278 0.000 1.506 315 F HN 0.541 nan 8.300 nan 0.000 0.499 316 N N 0.163 119.130 118.700 0.445 0.000 2.005 316 N HA -0.216 4.526 4.740 0.003 0.000 0.199 316 N C 0.812 176.478 175.510 0.261 0.000 1.054 316 N CA 2.058 55.289 53.050 0.302 0.000 0.864 316 N CB -0.066 38.594 38.487 0.288 0.000 1.063 316 N HN 0.543 nan 8.380 nan 0.000 0.428 317 D N -1.569 119.022 120.400 0.317 0.000 2.379 317 D HA 0.012 4.654 4.640 0.003 0.000 0.218 317 D C -0.170 176.153 176.300 0.039 0.000 1.006 317 D CA 0.387 54.454 54.000 0.111 0.000 0.893 317 D CB 0.273 41.054 40.800 -0.032 0.000 1.019 317 D HN 0.233 nan 8.370 nan 0.000 0.503 318 Y N 1.307 121.837 120.300 0.383 0.000 2.387 318 Y HA 0.299 4.851 4.550 0.003 0.000 0.330 318 Y C 0.872 176.962 175.900 0.316 0.000 1.133 318 Y CA -0.825 57.517 58.100 0.404 0.000 1.152 318 Y CB 0.797 39.647 38.460 0.649 0.000 1.215 318 Y HN -0.300 nan 8.280 nan 0.000 0.466 319 N N 1.757 120.664 118.700 0.345 0.000 2.492 319 N HA 0.401 5.143 4.740 0.003 0.000 0.289 319 N C -1.549 174.070 175.510 0.182 0.000 1.133 319 N CA -0.362 52.776 53.050 0.145 0.000 0.961 319 N CB 1.621 40.148 38.487 0.066 0.000 1.186 319 N HN 0.588 nan 8.380 nan 0.000 0.493 320 F N 0.403 120.246 119.950 -0.179 0.000 2.601 320 F HA 0.573 5.102 4.527 0.003 0.000 0.309 320 F C -1.553 174.091 175.800 -0.260 0.000 1.089 320 F CA -0.625 57.193 58.000 -0.304 0.000 0.940 320 F CB 1.297 40.069 39.000 -0.380 0.000 1.273 320 F HN 0.129 nan 8.300 nan 0.000 0.450 321 V N 5.489 124.566 119.914 -1.394 0.000 2.686 321 V HA 0.451 4.573 4.120 0.003 0.000 0.306 321 V C -1.401 174.002 176.094 -1.152 0.000 1.065 321 V CA -0.850 60.895 62.300 -0.926 0.000 0.894 321 V CB 1.704 33.236 31.823 -0.486 0.000 1.004 321 V HN 0.715 nan 8.190 nan 0.000 0.424 322 F N 3.095 122.626 119.950 -0.698 0.000 2.482 322 F HA 0.838 5.366 4.527 0.003 0.000 0.331 322 F C -0.084 175.535 175.800 -0.301 0.000 1.115 322 F CA 0.151 57.887 58.000 -0.440 0.000 0.955 322 F CB 2.067 41.018 39.000 -0.081 0.000 1.136 322 F HN 0.540 nan 8.300 nan 0.000 0.452 323 T N 3.625 117.573 114.554 -1.010 0.000 2.912 323 T HA 0.435 4.786 4.350 0.003 0.000 0.299 323 T C -1.243 172.775 174.700 -1.137 0.000 1.052 323 T CA -0.852 60.731 62.100 -0.862 0.000 0.996 323 T CB 1.604 70.173 68.868 -0.498 0.000 1.070 323 T HN 0.553 nan 8.240 nan 0.000 0.465 324 S N 1.743 116.842 115.700 -1.002 0.000 2.519 324 S HA 0.817 5.289 4.470 0.003 0.000 0.309 324 S C -1.440 172.634 174.600 -0.877 0.000 1.100 324 S CA -0.632 57.114 58.200 -0.757 0.000 1.059 324 S CB 0.097 63.071 63.200 -0.377 0.000 1.008 324 S HN 0.471 nan 8.310 nan 0.000 0.478 325 F N 2.005 121.582 119.950 -0.621 0.000 2.593 325 F HA 0.866 5.394 4.527 0.002 0.000 0.320 325 F C 0.344 175.968 175.800 -0.292 0.000 1.060 325 F CA -0.701 56.962 58.000 -0.562 0.000 0.940 325 F CB 2.205 40.537 39.000 -1.113 0.000 1.268 325 F HN 0.701 nan 8.300 nan 0.000 0.475 326 A N 1.436 124.387 122.820 0.220 0.000 2.549 326 A HA 0.512 4.834 4.320 0.003 0.000 0.297 326 A C -1.194 176.602 177.584 0.353 0.000 1.061 326 A CA -0.985 51.213 52.037 0.268 0.000 0.690 326 A CB 1.504 20.576 19.000 0.120 0.000 1.287 326 A HN 0.659 nan 8.150 nan 0.000 0.402 327 K N 1.455 122.008 120.400 0.254 0.000 2.484 327 K HA 0.024 4.346 4.320 0.003 0.000 0.280 327 K C 0.786 177.343 176.600 -0.072 0.000 1.013 327 K CA 0.157 56.374 56.287 -0.117 0.000 1.029 327 K CB 0.632 33.060 32.500 -0.121 0.000 0.902 327 K HN 0.728 nan 8.250 nan 0.000 0.481 328 K N 2.790 123.106 120.400 -0.140 0.000 1.987 328 K HA -0.221 4.101 4.320 0.003 0.000 0.216 328 K C 0.237 176.810 176.600 -0.045 0.000 1.051 328 K CA 1.538 57.787 56.287 -0.063 0.000 0.942 328 K CB -0.075 32.381 32.500 -0.074 0.000 0.722 328 K HN 0.684 nan 8.250 nan 0.000 0.444 329 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 329 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 329 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 329 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481