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 3a2c_1_L DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS QVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XYVAPEVLXX XXYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYSNX XXXXSPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVLKE 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.116 176.094 0.036 0.000 1.182 48 V CA 0.000 62.321 62.300 0.035 0.000 1.235 48 V CB 0.000 31.843 31.823 0.033 0.000 1.184 49 K N 2.847 123.277 120.400 0.050 0.000 2.480 49 K HA 0.813 5.133 4.320 0.000 0.000 0.258 49 K C -0.044 176.624 176.600 0.114 0.000 0.990 49 K CA -0.087 56.237 56.287 0.061 0.000 0.857 49 K CB 2.210 34.725 32.500 0.025 0.000 1.384 49 K HN 0.851 nan 8.250 nan 0.000 0.446 50 S N 0.195 115.986 115.700 0.153 0.000 2.568 50 S HA 0.433 4.903 4.470 0.000 0.000 0.282 50 S C 0.684 175.464 174.600 0.301 0.000 1.338 50 S CA -0.169 58.142 58.200 0.184 0.000 1.045 50 S CB 0.494 63.799 63.200 0.175 0.000 0.873 50 S HN 0.701 nan 8.310 nan 0.000 0.516 51 G N 0.570 109.474 108.800 0.174 0.000 2.599 51 G HA2 0.439 4.399 3.960 0.000 0.000 0.264 51 G HA3 0.439 4.399 3.960 0.000 0.000 0.264 51 G C -0.438 174.403 174.900 -0.098 0.000 1.200 51 G CA -0.934 44.249 45.100 0.139 0.000 0.896 51 G HN 0.936 nan 8.290 nan 0.000 0.536 52 L N -0.429 120.529 121.223 -0.441 0.000 2.367 52 L HA 0.355 4.695 4.340 0.000 0.000 0.275 52 L C 0.407 176.936 176.870 -0.568 0.000 1.129 52 L CA 0.009 54.220 54.840 -1.048 0.000 0.839 52 L CB 1.142 42.567 42.059 -1.058 0.000 1.133 52 L HN 0.524 nan 8.230 nan 0.000 0.453 53 Q N 6.229 125.684 119.800 -0.575 0.000 2.700 53 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 53 Q C -0.864 174.924 176.000 -0.354 0.000 1.033 53 Q CA -0.754 54.836 55.803 -0.354 0.000 0.804 53 Q CB 0.511 29.090 28.738 -0.264 0.000 1.164 53 Q HN 0.676 nan 8.270 nan 0.000 0.500 54 I N 3.643 124.027 120.570 -0.311 0.000 2.978 54 I HA -0.137 4.033 4.170 0.000 0.000 0.293 54 I C 0.575 176.543 176.117 -0.248 0.000 1.218 54 I CA 1.075 62.214 61.300 -0.269 0.000 1.393 54 I CB -0.452 37.439 38.000 -0.182 0.000 1.394 54 I HN 0.382 nan 8.210 nan 0.000 0.541 55 K N 6.296 126.482 120.400 -0.355 0.000 2.237 55 K HA 0.128 4.448 4.320 0.000 0.000 0.270 55 K C 0.558 177.091 176.600 -0.112 0.000 1.015 55 K CA -0.393 55.706 56.287 -0.312 0.000 0.949 55 K CB 1.240 33.346 32.500 -0.658 0.000 0.976 55 K HN 0.317 nan 8.250 nan 0.000 0.472 56 K N 0.872 121.266 120.400 -0.010 0.000 2.380 56 K HA 0.010 4.330 4.320 0.000 0.000 0.198 56 K C -0.110 176.555 176.600 0.108 0.000 1.070 56 K CA 0.036 56.351 56.287 0.047 0.000 1.040 56 K CB 0.185 32.691 32.500 0.009 0.000 0.903 56 K HN 0.672 nan 8.250 nan 0.000 0.549 57 N N 0.161 118.949 118.700 0.147 0.000 2.444 57 N HA 0.198 4.938 4.740 0.000 0.000 0.255 57 N C -0.357 175.249 175.510 0.161 0.000 1.255 57 N CA -0.256 52.878 53.050 0.140 0.000 0.933 57 N CB 0.706 39.273 38.487 0.135 0.000 1.143 57 N HN -0.005 nan 8.380 nan 0.000 0.453 58 A N 1.241 124.099 122.820 0.063 0.000 2.540 58 A HA 0.004 4.324 4.320 0.000 0.000 0.239 58 A C 1.197 178.700 177.584 -0.136 0.000 1.061 58 A CA -0.414 51.617 52.037 -0.010 0.000 0.758 58 A CB -0.550 18.446 19.000 -0.007 0.000 0.991 58 A HN 0.948 nan 8.150 nan 0.000 0.502 59 I N 2.816 123.173 120.570 -0.355 0.000 2.567 59 I HA -0.211 3.959 4.170 0.000 0.000 0.257 59 I C 1.870 177.811 176.117 -0.293 0.000 1.184 59 I CA 1.777 62.621 61.300 -0.760 0.000 1.451 59 I CB -0.101 37.418 38.000 -0.802 0.000 1.089 59 I HN 0.833 nan 8.210 nan 0.000 0.441 60 I N -2.377 118.108 120.570 -0.142 0.000 2.676 60 I HA -0.172 3.998 4.170 0.000 0.000 0.259 60 I C 1.679 177.786 176.117 -0.016 0.000 1.194 60 I CA 1.055 62.328 61.300 -0.046 0.000 1.473 60 I CB -0.785 37.203 38.000 -0.020 0.000 1.096 60 I HN 0.036 nan 8.210 nan 0.000 0.443 61 D N 2.068 122.455 120.400 -0.022 0.000 2.158 61 D HA -0.189 4.451 4.640 0.000 0.000 0.197 61 D C 1.583 177.882 176.300 -0.002 0.000 0.995 61 D CA 1.603 55.604 54.000 0.001 0.000 0.846 61 D CB -0.098 40.716 40.800 0.023 0.000 0.941 61 D HN 0.529 nan 8.370 nan 0.000 0.456 62 D N -2.293 118.108 120.400 0.001 0.000 2.455 62 D HA 0.057 4.697 4.640 0.000 0.000 0.228 62 D C -0.120 176.056 176.300 -0.206 0.000 1.070 62 D CA 0.193 54.156 54.000 -0.063 0.000 0.881 62 D CB 0.650 41.482 40.800 0.054 0.000 1.087 62 D HN 0.210 nan 8.370 nan 0.000 0.498 63 Y N 0.444 120.698 120.300 -0.076 0.000 2.545 63 Y HA 0.364 4.914 4.550 0.000 0.000 0.348 63 Y C 0.106 175.996 175.900 -0.018 0.000 1.002 63 Y CA -1.051 57.022 58.100 -0.045 0.000 1.039 63 Y CB 1.614 40.008 38.460 -0.110 0.000 1.271 63 Y HN -0.517 nan 8.280 nan 0.000 0.467 64 K N 2.312 122.839 120.400 0.211 0.000 2.310 64 K HA 0.487 4.807 4.320 0.000 0.000 0.290 64 K C -1.379 175.296 176.600 0.124 0.000 1.077 64 K CA -0.309 56.069 56.287 0.151 0.000 0.922 64 K CB 0.461 33.070 32.500 0.181 0.000 1.057 64 K HN 0.316 nan 8.250 nan 0.000 0.479 65 V N 2.071 122.022 119.914 0.062 0.000 2.409 65 V HA 0.137 4.257 4.120 0.000 0.000 0.290 65 V C 0.354 176.462 176.094 0.024 0.000 1.017 65 V CA -1.066 61.246 62.300 0.021 0.000 0.841 65 V CB 1.353 33.151 31.823 -0.043 0.000 1.003 65 V HN 0.710 nan 8.190 nan 0.000 0.426 66 T N 2.546 117.120 114.554 0.034 0.000 2.900 66 T HA 0.077 4.427 4.350 0.000 0.000 0.307 66 T C 1.414 176.133 174.700 0.032 0.000 1.065 66 T CA 0.492 62.614 62.100 0.037 0.000 1.105 66 T CB 1.143 70.036 68.868 0.042 0.000 0.979 66 T HN 0.743 nan 8.240 nan 0.000 0.544 67 S N 1.908 117.636 115.700 0.048 0.000 2.500 67 S HA -0.066 4.404 4.470 0.000 0.000 0.239 67 S C 2.005 176.643 174.600 0.064 0.000 0.989 67 S CA 0.931 59.175 58.200 0.073 0.000 0.951 67 S CB -0.137 63.108 63.200 0.075 0.000 0.759 67 S HN 0.700 nan 8.310 nan 0.000 0.523 68 Q N -0.177 119.648 119.800 0.042 0.000 2.163 68 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 68 Q C 2.186 178.194 176.000 0.014 0.000 0.954 68 Q CA 0.901 56.724 55.803 0.033 0.000 0.851 68 Q CB -0.095 28.662 28.738 0.032 0.000 0.928 68 Q HN 0.356 nan 8.270 nan 0.000 0.459 69 V N 1.037 120.952 119.914 0.002 0.000 2.261 69 V HA -0.263 3.857 4.120 0.000 0.000 0.246 69 V C 2.091 178.142 176.094 -0.071 0.000 1.047 69 V CA 1.443 63.727 62.300 -0.027 0.000 1.015 69 V CB -0.421 31.384 31.823 -0.030 0.000 0.642 69 V HN 0.291 nan 8.190 nan 0.000 0.446 70 L N 0.965 122.130 121.223 -0.096 0.000 2.189 70 L HA -0.137 4.203 4.340 0.000 0.000 0.214 70 L C 2.369 179.124 176.870 -0.193 0.000 1.097 70 L CA 2.230 56.927 54.840 -0.237 0.000 0.764 70 L CB -1.389 40.533 42.059 -0.229 0.000 0.900 70 L HN 0.387 nan 8.230 nan 0.000 0.436 71 G N -1.735 107.050 108.800 -0.026 0.000 2.426 71 G HA2 -0.104 3.856 3.960 0.000 0.000 0.214 71 G HA3 -0.104 3.856 3.960 0.000 0.000 0.214 71 G C 1.437 176.340 174.900 0.005 0.000 1.156 71 G CA 0.196 45.318 45.100 0.037 0.000 0.802 71 G HN 0.268 nan 8.290 nan 0.000 0.534 72 L N 1.464 122.680 121.223 -0.012 0.000 2.270 72 L HA 0.252 4.592 4.340 0.000 0.000 0.210 72 L C 2.924 179.775 176.870 -0.033 0.000 1.104 72 L CA 1.120 55.953 54.840 -0.011 0.000 0.804 72 L CB -0.764 41.293 42.059 -0.003 0.000 0.937 72 L HN 0.213 nan 8.230 nan 0.000 0.450 73 G N 0.325 109.082 108.800 -0.071 0.000 2.514 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 73 G C 1.589 176.439 174.900 -0.083 0.000 1.198 73 G CA 0.826 45.868 45.100 -0.096 0.000 0.780 73 G HN 0.224 nan 8.290 nan 0.000 0.565 74 I N 1.816 122.327 120.570 -0.100 0.000 2.185 74 I HA -0.246 3.924 4.170 0.000 0.000 0.246 74 I C 2.387 178.497 176.117 -0.011 0.000 1.088 74 I CA 1.560 62.833 61.300 -0.045 0.000 1.347 74 I CB -1.116 36.891 38.000 0.012 0.000 1.041 74 I HN 0.361 nan 8.210 nan 0.000 0.415 75 N N 0.821 119.519 118.700 -0.004 0.000 2.443 75 N HA -0.148 4.592 4.740 0.000 0.000 0.184 75 N C 1.350 176.865 175.510 0.008 0.000 1.037 75 N CA 1.204 54.260 53.050 0.010 0.000 0.896 75 N CB 0.232 38.727 38.487 0.013 0.000 0.959 75 N HN 0.542 nan 8.380 nan 0.000 0.442 76 G N 0.952 109.750 108.800 -0.003 0.000 2.154 76 G HA2 -0.212 3.748 3.960 0.000 0.000 0.186 76 G HA3 -0.212 3.748 3.960 0.000 0.000 0.186 76 G C -0.188 174.716 174.900 0.006 0.000 1.000 76 G CA 0.015 45.116 45.100 0.002 0.000 0.664 76 G HN 0.504 nan 8.290 nan 0.000 0.513 77 K N 0.837 121.237 120.400 -0.000 0.000 2.130 77 K HA 0.672 4.992 4.320 0.000 0.000 0.268 77 K C 0.322 176.921 176.600 -0.002 0.000 0.983 77 K CA -0.648 55.642 56.287 0.005 0.000 0.893 77 K CB 1.474 33.977 32.500 0.006 0.000 1.066 77 K HN 0.004 nan 8.250 nan 0.000 0.450 78 V N 5.443 125.363 119.914 0.009 0.000 2.607 78 V HA 0.346 4.466 4.120 0.000 0.000 0.289 78 V C 0.016 176.107 176.094 -0.004 0.000 1.053 78 V CA -0.550 61.752 62.300 0.004 0.000 0.996 78 V CB 0.880 32.717 31.823 0.023 0.000 0.995 78 V HN 0.684 nan 8.190 nan 0.000 0.476 79 L N 3.274 124.486 121.223 -0.020 0.000 2.350 79 L HA 0.561 4.901 4.340 0.000 0.000 0.260 79 L C -0.406 176.437 176.870 -0.045 0.000 1.015 79 L CA -0.550 54.274 54.840 -0.027 0.000 0.821 79 L CB 2.188 44.225 42.059 -0.035 0.000 1.370 79 L HN 0.601 nan 8.230 nan 0.000 0.416 80 Q N 2.658 122.424 119.800 -0.057 0.000 2.243 80 Q HA 0.711 5.051 4.340 0.000 0.000 0.252 80 Q C -1.176 174.721 176.000 -0.170 0.000 0.909 80 Q CA -0.482 55.245 55.803 -0.127 0.000 0.922 80 Q CB 1.540 30.191 28.738 -0.145 0.000 1.215 80 Q HN 0.561 nan 8.270 nan 0.000 0.427 81 I N -0.980 119.450 120.570 -0.233 0.000 3.074 81 I HA 0.589 4.759 4.170 0.000 0.000 0.310 81 I C -1.383 174.562 176.117 -0.286 0.000 1.153 81 I CA -1.278 59.930 61.300 -0.153 0.000 0.993 81 I CB 1.848 39.829 38.000 -0.031 0.000 1.237 81 I HN 0.434 nan 8.210 nan 0.000 0.443 82 F N 1.978 122.089 119.950 0.268 0.000 2.467 82 F HA 0.394 4.922 4.527 0.000 0.000 0.336 82 F C 0.559 176.528 175.800 0.281 0.000 1.123 82 F CA -0.613 57.562 58.000 0.291 0.000 0.964 82 F CB 1.245 40.339 39.000 0.155 0.000 1.136 82 F HN 0.546 nan 8.300 nan 0.000 0.447 83 N N 3.364 122.331 118.700 0.446 0.000 2.356 83 N HA -0.069 4.671 4.740 0.000 0.000 0.252 83 N C 0.858 176.394 175.510 0.044 0.000 1.241 83 N CA 0.583 53.629 53.050 -0.007 0.000 0.861 83 N CB 0.818 39.380 38.487 0.125 0.000 1.075 83 N HN 0.722 nan 8.380 nan 0.000 0.461 84 K N 2.678 123.024 120.400 -0.090 0.000 2.044 84 K HA -0.019 4.301 4.320 0.000 0.000 0.204 84 K C 1.727 178.321 176.600 -0.009 0.000 1.049 84 K CA 0.498 56.774 56.287 -0.018 0.000 0.945 84 K CB 0.027 32.503 32.500 -0.041 0.000 0.724 84 K HN 0.437 nan 8.250 nan 0.000 0.440 85 R N 0.589 121.069 120.500 -0.033 0.000 2.189 85 R HA -0.034 4.307 4.340 0.000 0.000 0.218 85 R C 0.763 177.071 176.300 0.014 0.000 1.074 85 R CA 1.346 57.438 56.100 -0.012 0.000 0.991 85 R CB 0.124 30.412 30.300 -0.021 0.000 0.883 85 R HN 0.118 nan 8.270 nan 0.000 0.457 86 T N -0.605 113.973 114.554 0.039 0.000 2.958 86 T HA 0.086 4.436 4.350 0.000 0.000 0.256 86 T C 0.035 174.799 174.700 0.107 0.000 0.983 86 T CA -0.153 61.992 62.100 0.074 0.000 0.924 86 T CB 0.652 69.585 68.868 0.108 0.000 1.136 86 T HN 0.135 nan 8.240 nan 0.000 0.506 87 Q N 1.160 121.039 119.800 0.132 0.000 2.377 87 Q HA -0.206 4.134 4.340 0.000 0.000 0.234 87 Q C 0.213 176.396 176.000 0.305 0.000 0.847 87 Q CA 1.135 57.032 55.803 0.157 0.000 1.280 87 Q CB -1.290 27.455 28.738 0.011 0.000 1.717 87 Q HN 0.680 nan 8.270 nan 0.000 0.579 88 E N 1.170 121.560 120.200 0.316 0.000 2.390 88 E HA 0.124 4.475 4.350 0.000 0.000 0.261 88 E C -0.052 176.733 176.600 0.307 0.000 1.076 88 E CA -0.461 56.087 56.400 0.247 0.000 0.905 88 E CB 0.624 30.374 29.700 0.083 0.000 0.984 88 E HN 0.151 nan 8.360 nan 0.000 0.427 89 K N 3.456 123.852 120.400 -0.006 0.000 2.143 89 K HA 0.236 4.556 4.320 0.000 0.000 0.272 89 K C -1.479 174.819 176.600 -0.503 0.000 1.001 89 K CA -0.222 55.861 56.287 -0.341 0.000 0.915 89 K CB 0.528 32.877 32.500 -0.252 0.000 1.047 89 K HN 0.374 nan 8.250 nan 0.000 0.458 90 F N -0.008 119.812 119.950 -0.217 0.000 2.664 90 F HA 0.525 5.052 4.527 0.000 0.000 0.317 90 F C -0.513 175.202 175.800 -0.142 0.000 1.108 90 F CA -0.973 56.972 58.000 -0.091 0.000 0.957 90 F CB 2.048 41.060 39.000 0.020 0.000 1.365 90 F HN 0.660 nan 8.300 nan 0.000 0.475 91 A N 1.527 124.424 122.820 0.129 0.000 2.330 91 A HA 0.795 5.115 4.320 0.000 0.000 0.327 91 A C -1.892 175.687 177.584 -0.010 0.000 1.155 91 A CA -0.574 51.479 52.037 0.028 0.000 0.803 91 A CB 1.329 20.349 19.000 0.034 0.000 1.208 91 A HN 0.652 nan 8.150 nan 0.000 0.477 92 L N 2.168 123.360 121.223 -0.051 0.000 2.329 92 L HA 0.731 5.071 4.340 0.000 0.000 0.279 92 L C -0.157 176.678 176.870 -0.058 0.000 1.014 92 L CA -0.205 54.581 54.840 -0.091 0.000 0.814 92 L CB 1.516 43.496 42.059 -0.131 0.000 1.257 92 L HN 0.760 nan 8.230 nan 0.000 0.424 93 K N 5.061 125.428 120.400 -0.055 0.000 2.468 93 K HA 0.667 4.987 4.320 0.000 0.000 0.252 93 K C -1.687 174.880 176.600 -0.055 0.000 0.932 93 K CA -0.751 55.514 56.287 -0.037 0.000 0.794 93 K CB 1.856 34.358 32.500 0.004 0.000 1.241 93 K HN 0.603 nan 8.250 nan 0.000 0.428 94 M N 4.492 124.054 119.600 -0.064 0.000 2.268 94 M HA 0.420 4.900 4.480 0.000 0.000 0.344 94 M C -0.958 175.310 176.300 -0.053 0.000 1.106 94 M CA -0.867 54.385 55.300 -0.080 0.000 1.010 94 M CB 1.450 33.972 32.600 -0.130 0.000 1.649 94 M HN 0.521 nan 8.290 nan 0.000 0.443 95 L N 1.888 123.085 121.223 -0.044 0.000 2.362 95 L HA 0.448 4.788 4.340 0.000 0.000 0.271 95 L C -0.095 176.763 176.870 -0.019 0.000 1.002 95 L CA -0.803 54.019 54.840 -0.029 0.000 0.818 95 L CB 2.200 44.245 42.059 -0.023 0.000 1.298 95 L HN 0.664 nan 8.230 nan 0.000 0.420 96 Q N 2.171 121.966 119.800 -0.008 0.000 2.293 96 Q HA 0.027 4.367 4.340 0.000 0.000 0.263 96 Q C -0.724 175.278 176.000 0.003 0.000 1.002 96 Q CA -0.420 55.389 55.803 0.009 0.000 0.910 96 Q CB 1.101 29.849 28.738 0.016 0.000 1.185 96 Q HN 0.443 nan 8.270 nan 0.000 0.401 97 D N 2.795 123.200 120.400 0.008 0.000 2.488 97 D HA 0.108 4.748 4.640 0.000 0.000 0.238 97 D C -0.648 175.652 176.300 0.001 0.000 1.138 97 D CA 0.377 54.378 54.000 0.001 0.000 0.873 97 D CB 0.261 41.063 40.800 0.004 0.000 1.183 97 D HN 0.693 nan 8.370 nan 0.000 0.458 98 C N 2.813 122.110 119.300 -0.004 0.000 2.860 98 C HA 0.253 4.713 4.460 0.000 0.000 0.329 98 C C -2.185 172.802 174.990 -0.006 0.000 1.210 98 C CA -0.671 58.345 59.018 -0.003 0.000 1.142 98 C CB 0.552 28.291 27.740 -0.002 0.000 1.335 98 C HN 0.453 nan 8.230 nan 0.000 0.493 99 P HA -0.124 nan 4.420 nan 0.000 0.218 99 P C 1.336 178.634 177.300 -0.003 0.000 1.148 99 P CA 1.973 65.071 63.100 -0.003 0.000 0.822 99 P CB 0.127 31.827 31.700 -0.000 0.000 0.784 100 K N 0.444 120.840 120.400 -0.006 0.000 2.026 100 K HA -0.022 4.298 4.320 0.000 0.000 0.208 100 K C 2.314 178.903 176.600 -0.019 0.000 1.048 100 K CA 1.660 57.939 56.287 -0.013 0.000 0.929 100 K CB -1.344 31.143 32.500 -0.021 0.000 0.713 100 K HN -0.017 nan 8.250 nan 0.000 0.439 101 A N 1.065 123.872 122.820 -0.020 0.000 1.908 101 A HA -0.214 4.106 4.320 0.000 0.000 0.218 101 A C 2.029 179.608 177.584 -0.007 0.000 1.181 101 A CA 1.632 53.658 52.037 -0.019 0.000 0.627 101 A CB -0.449 18.540 19.000 -0.018 0.000 0.818 101 A HN 0.167 nan 8.150 nan 0.000 0.445 102 R N -0.631 119.865 120.500 -0.007 0.000 2.105 102 R HA -0.141 4.199 4.340 0.000 0.000 0.239 102 R C 2.346 178.651 176.300 0.009 0.000 1.135 102 R CA 1.522 57.618 56.100 -0.006 0.000 0.967 102 R CB -0.732 29.562 30.300 -0.010 0.000 0.861 102 R HN 0.716 nan 8.270 nan 0.000 0.442 103 R N 1.219 121.727 120.500 0.013 0.000 2.097 103 R HA -0.203 4.137 4.340 0.000 0.000 0.236 103 R C 2.164 178.497 176.300 0.054 0.000 1.135 103 R CA 2.130 58.247 56.100 0.029 0.000 0.934 103 R CB -0.294 30.019 30.300 0.021 0.000 0.846 103 R HN 0.306 nan 8.270 nan 0.000 0.431 104 E N -0.299 119.929 120.200 0.047 0.000 2.048 104 E HA -0.228 4.123 4.350 0.000 0.000 0.202 104 E C 1.914 178.588 176.600 0.123 0.000 1.021 104 E CA 2.190 58.645 56.400 0.091 0.000 0.825 104 E CB -0.085 29.648 29.700 0.056 0.000 0.756 104 E HN 0.268 nan 8.360 nan 0.000 0.454 105 V N 0.911 120.869 119.914 0.073 0.000 2.380 105 V HA -0.267 3.853 4.120 0.000 0.000 0.251 105 V C 2.416 178.566 176.094 0.094 0.000 1.063 105 V CA 2.288 64.622 62.300 0.056 0.000 1.055 105 V CB -0.597 31.220 31.823 -0.009 0.000 0.657 105 V HN 0.353 nan 8.190 nan 0.000 0.455 106 E N 0.113 120.364 120.200 0.085 0.000 2.076 106 E HA -0.103 4.247 4.350 0.000 0.000 0.190 106 E C 2.015 178.709 176.600 0.157 0.000 0.979 106 E CA 1.245 57.711 56.400 0.109 0.000 0.807 106 E CB -0.272 29.466 29.700 0.063 0.000 0.761 106 E HN 0.540 nan 8.360 nan 0.000 0.454 107 L N -0.483 120.824 121.223 0.140 0.000 2.240 107 L HA -0.055 4.285 4.340 0.000 0.000 0.211 107 L C 2.460 179.393 176.870 0.105 0.000 1.106 107 L CA 1.288 56.218 54.840 0.150 0.000 0.793 107 L CB -0.448 41.725 42.059 0.191 0.000 0.927 107 L HN 0.357 nan 8.230 nan 0.000 0.446 108 H N -0.802 118.199 119.070 -0.115 0.000 2.372 108 H HA -0.232 4.325 4.556 0.000 0.000 0.301 108 H C 2.236 177.411 175.328 -0.255 0.000 1.065 108 H CA 1.255 56.985 56.048 -0.530 0.000 1.364 108 H CB 0.027 29.526 29.762 -0.439 0.000 1.406 108 H HN 0.383 nan 8.280 nan 0.000 0.521 109 W N 2.299 123.561 121.300 -0.063 0.000 2.338 109 W HA -0.215 4.445 4.660 0.000 0.000 0.304 109 W C 1.899 178.412 176.519 -0.011 0.000 1.212 109 W CA 1.373 58.670 57.345 -0.080 0.000 1.264 109 W CB -0.148 29.268 29.460 -0.073 0.000 1.142 109 W HN 0.254 nan 8.180 nan 0.000 0.512 110 R N 0.089 120.611 120.500 0.037 0.000 2.081 110 R HA -0.140 4.200 4.340 0.000 0.000 0.235 110 R C 2.441 178.745 176.300 0.006 0.000 1.131 110 R CA 1.670 57.764 56.100 -0.011 0.000 0.960 110 R CB -0.938 29.400 30.300 0.063 0.000 0.856 110 R HN 0.145 nan 8.270 nan 0.000 0.436 111 A N 0.495 123.328 122.820 0.022 0.000 2.067 111 A HA -0.094 4.226 4.320 0.000 0.000 0.219 111 A C 2.091 179.732 177.584 0.094 0.000 1.158 111 A CA 1.291 53.411 52.037 0.140 0.000 0.661 111 A CB -0.241 18.805 19.000 0.077 0.000 0.801 111 A HN 0.197 nan 8.150 nan 0.000 0.452 112 S N -0.099 115.542 115.700 -0.098 0.000 2.442 112 S HA -0.193 4.277 4.470 0.000 0.000 0.236 112 S C 1.948 176.426 174.600 -0.203 0.000 1.007 112 S CA 1.266 59.359 58.200 -0.179 0.000 0.965 112 S CB -0.288 62.667 63.200 -0.408 0.000 0.773 112 S HN 0.717 nan 8.310 nan 0.000 0.504 113 Q N -0.033 119.655 119.800 -0.187 0.000 2.096 113 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 113 Q C 1.386 177.209 176.000 -0.295 0.000 0.982 113 Q CA 0.739 56.413 55.803 -0.216 0.000 0.850 113 Q CB -0.398 28.260 28.738 -0.134 0.000 0.901 113 Q HN 0.552 nan 8.270 nan 0.000 0.422 114 C N 3.755 122.840 119.300 -0.357 0.000 2.657 114 C HA 0.110 4.570 4.460 0.000 0.000 0.404 114 C C -1.059 173.830 174.990 -0.169 0.000 1.369 114 C CA -1.708 57.083 59.018 -0.379 0.000 1.665 114 C CB 0.219 27.803 27.740 -0.261 0.000 2.453 114 C HN 0.312 nan 8.230 nan 0.000 0.599 115 P HA -0.079 nan 4.420 nan 0.000 0.234 115 P C 0.824 178.001 177.300 -0.205 0.000 1.167 115 P CA 1.315 64.293 63.100 -0.204 0.000 0.763 115 P CB -0.208 31.342 31.700 -0.251 0.000 0.835 116 H N -0.631 118.416 119.070 -0.038 0.000 2.547 116 H HA 0.239 4.795 4.556 0.000 0.000 0.266 116 H C 0.939 176.273 175.328 0.009 0.000 0.988 116 H CA 0.158 56.193 56.048 -0.020 0.000 1.147 116 H CB 0.094 29.841 29.762 -0.024 0.000 1.365 116 H HN 0.228 nan 8.280 nan 0.000 0.589 117 I N 0.812 121.458 120.570 0.127 0.000 2.359 117 I HA 0.031 4.201 4.170 0.000 0.000 0.294 117 I C 0.331 176.521 176.117 0.122 0.000 0.987 117 I CA -0.677 60.719 61.300 0.159 0.000 1.225 117 I CB 2.573 40.694 38.000 0.201 0.000 1.366 117 I HN -0.212 nan 8.210 nan 0.000 0.466 118 V N 7.391 127.402 119.914 0.162 0.000 2.720 118 V HA -0.056 4.064 4.120 0.000 0.000 0.307 118 V C 0.611 176.800 176.094 0.158 0.000 1.071 118 V CA 0.329 62.722 62.300 0.156 0.000 1.199 118 V CB 0.512 32.453 31.823 0.196 0.000 0.900 118 V HN 0.764 nan 8.190 nan 0.000 0.494 119 R N 5.890 126.433 120.500 0.071 0.000 2.298 119 R HA 0.414 4.754 4.340 0.000 0.000 0.310 119 R C -0.260 176.037 176.300 -0.005 0.000 1.068 119 R CA -0.524 55.581 56.100 0.008 0.000 0.957 119 R CB 0.516 30.820 30.300 0.007 0.000 1.003 119 R HN 0.791 nan 8.270 nan 0.000 0.454 120 I N 5.301 125.811 120.570 -0.100 0.000 2.416 120 I HA -0.024 4.146 4.170 0.000 0.000 0.288 120 I C 0.951 177.160 176.117 0.153 0.000 1.051 120 I CA -0.214 61.067 61.300 -0.032 0.000 1.375 120 I CB 1.611 39.594 38.000 -0.028 0.000 1.407 120 I HN 0.588 nan 8.210 nan 0.000 0.516 121 V N 4.824 124.814 119.914 0.127 0.000 2.581 121 V HA 0.026 4.146 4.120 0.000 0.000 0.240 121 V C -0.235 175.915 176.094 0.094 0.000 1.054 121 V CA 1.153 63.541 62.300 0.147 0.000 1.076 121 V CB -0.240 31.654 31.823 0.118 0.000 0.748 121 V HN 0.949 nan 8.190 nan 0.000 0.474 122 D N -2.395 118.003 120.400 -0.003 0.000 2.622 122 D HA 0.470 5.110 4.640 0.000 0.000 0.255 122 D C -1.242 174.952 176.300 -0.176 0.000 1.246 122 D CA -0.419 53.504 54.000 -0.129 0.000 0.795 122 D CB 2.015 42.696 40.800 -0.198 0.000 1.369 122 D HN -0.131 nan 8.370 nan 0.000 0.425 123 V N 0.559 120.289 119.914 -0.306 0.000 2.495 123 V HA 0.505 4.626 4.120 0.000 0.000 0.298 123 V C -1.179 174.714 176.094 -0.335 0.000 1.031 123 V CA -0.605 61.558 62.300 -0.229 0.000 0.871 123 V CB 0.972 32.660 31.823 -0.226 0.000 0.988 123 V HN 0.508 nan 8.190 nan 0.000 0.432 124 Y N 1.723 121.952 120.300 -0.118 0.000 2.446 124 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 124 Y C 0.352 176.206 175.900 -0.077 0.000 1.055 124 Y CA -0.766 57.281 58.100 -0.088 0.000 1.101 124 Y CB 1.748 40.162 38.460 -0.076 0.000 1.221 124 Y HN 0.618 nan 8.280 nan 0.000 0.460 125 E N 3.322 123.567 120.200 0.075 0.000 2.114 125 E HA 0.353 4.703 4.350 0.000 0.000 0.266 125 E C -1.427 175.216 176.600 0.072 0.000 0.896 125 E CA -0.271 56.156 56.400 0.045 0.000 0.750 125 E CB 0.412 30.113 29.700 0.001 0.000 1.121 125 E HN 0.861 nan 8.360 nan 0.000 0.413 126 N N 2.865 121.606 118.700 0.069 0.000 2.453 126 N HA 0.364 5.104 4.740 0.000 0.000 0.290 126 N C -1.403 174.149 175.510 0.070 0.000 1.250 126 N CA -0.907 52.184 53.050 0.068 0.000 0.815 126 N CB 1.147 39.669 38.487 0.057 0.000 1.381 126 N HN 0.254 nan 8.380 nan 0.000 0.510 127 L N 1.852 123.117 121.223 0.070 0.000 2.290 127 L HA 0.347 4.688 4.340 0.000 0.000 0.284 127 L C -1.165 175.785 176.870 0.133 0.000 1.078 127 L CA -0.045 54.839 54.840 0.073 0.000 0.815 127 L CB -0.356 41.724 42.059 0.035 0.000 1.162 127 L HN 0.511 nan 8.230 nan 0.000 0.435 128 Y N 3.406 123.701 120.300 -0.008 0.000 2.396 128 Y HA 0.535 5.085 4.550 0.000 0.000 0.332 128 Y C 0.470 176.365 175.900 -0.007 0.000 1.034 128 Y CA -0.611 57.483 58.100 -0.010 0.000 1.057 128 Y CB 1.593 40.045 38.460 -0.013 0.000 1.220 128 Y HN 0.737 nan 8.280 nan 0.000 0.440 129 A N 3.779 126.256 122.820 -0.571 0.000 2.791 129 A HA -0.024 4.296 4.320 0.000 0.000 0.292 129 A C 1.562 179.064 177.584 -0.138 0.000 1.487 129 A CA 1.516 53.352 52.037 -0.336 0.000 0.760 129 A CB -2.182 16.674 19.000 -0.240 0.000 1.031 129 A HN 2.510 nan 8.150 nan 0.000 0.503 130 G N -1.815 106.920 108.800 -0.109 0.000 2.269 130 G HA2 -0.298 3.662 3.960 0.000 0.000 0.277 130 G HA3 -0.298 3.662 3.960 0.000 0.000 0.277 130 G C 0.169 175.058 174.900 -0.018 0.000 1.008 130 G CA 1.383 46.453 45.100 -0.049 0.000 0.774 130 G HN 1.422 nan 8.290 nan 0.000 0.511 131 R N -0.801 119.699 120.500 0.001 0.000 2.744 131 R HA 0.492 4.832 4.340 0.000 0.000 0.279 131 R C -0.102 176.229 176.300 0.053 0.000 0.977 131 R CA -1.061 55.054 56.100 0.025 0.000 0.906 131 R CB 1.602 31.918 30.300 0.027 0.000 1.197 131 R HN 0.132 nan 8.270 nan 0.000 0.463 132 K N 1.606 122.029 120.400 0.039 0.000 2.401 132 K HA 0.209 4.529 4.320 0.000 0.000 0.278 132 K C -0.289 176.338 176.600 0.045 0.000 1.018 132 K CA 0.022 56.333 56.287 0.039 0.000 0.981 132 K CB 0.293 32.806 32.500 0.021 0.000 0.933 132 K HN 0.681 nan 8.250 nan 0.000 0.477 133 C N 0.685 120.012 119.300 0.045 0.000 3.239 133 C HA 0.500 4.960 4.460 0.000 0.000 0.317 133 C C -1.297 173.699 174.990 0.010 0.000 1.310 133 C CA -1.502 57.531 59.018 0.025 0.000 1.371 133 C CB 0.263 28.019 27.740 0.028 0.000 1.714 133 C HN 0.440 nan 8.230 nan 0.000 0.473 134 L N 1.916 123.136 121.223 -0.006 0.000 2.276 134 L HA 0.621 4.961 4.340 0.000 0.000 0.286 134 L C -0.199 176.658 176.870 -0.021 0.000 1.061 134 L CA -0.432 54.401 54.840 -0.011 0.000 0.807 134 L CB 0.898 42.944 42.059 -0.021 0.000 1.177 134 L HN 0.678 nan 8.230 nan 0.000 0.429 135 L N 5.657 126.879 121.223 -0.002 0.000 2.276 135 L HA 0.488 4.828 4.340 0.000 0.000 0.286 135 L C -0.219 176.646 176.870 -0.008 0.000 1.024 135 L CA 0.007 54.833 54.840 -0.023 0.000 0.826 135 L CB 1.009 43.046 42.059 -0.036 0.000 1.211 135 L HN 0.394 nan 8.230 nan 0.000 0.422 136 I N 4.284 124.826 120.570 -0.046 0.000 2.307 136 I HA 0.225 4.395 4.170 0.000 0.000 0.287 136 I C -0.278 175.790 176.117 -0.081 0.000 1.054 136 I CA -0.707 60.559 61.300 -0.057 0.000 1.218 136 I CB 1.258 39.231 38.000 -0.045 0.000 1.398 136 I HN 0.212 nan 8.210 nan 0.000 0.475 137 V N 7.681 127.529 119.914 -0.110 0.000 2.427 137 V HA 0.269 4.389 4.120 0.000 0.000 0.268 137 V C 0.410 176.476 176.094 -0.047 0.000 1.046 137 V CA 0.070 62.268 62.300 -0.169 0.000 0.970 137 V CB 0.630 32.228 31.823 -0.375 0.000 1.001 137 V HN 0.669 nan 8.190 nan 0.000 0.476 138 M N 3.652 123.272 119.600 0.033 0.000 2.705 138 M HA 0.489 4.969 4.480 0.000 0.000 0.311 138 M C 0.160 176.619 176.300 0.265 0.000 1.214 138 M CA -0.752 54.614 55.300 0.111 0.000 0.920 138 M CB 1.527 34.173 32.600 0.077 0.000 1.687 138 M HN 0.728 nan 8.290 nan 0.000 0.481 139 E N 0.023 120.363 120.200 0.234 0.000 2.452 139 E HA 0.098 4.448 4.350 0.000 0.000 0.261 139 E C -0.891 175.754 176.600 0.076 0.000 0.987 139 E CA -0.554 55.945 56.400 0.164 0.000 0.926 139 E CB 0.661 30.410 29.700 0.083 0.000 0.934 139 E HN 0.585 nan 8.360 nan 0.000 0.452 140 C N 5.080 124.368 119.300 -0.020 0.000 2.514 140 C HA 0.269 4.729 4.460 0.000 0.000 0.392 140 C C -0.000 174.982 174.990 -0.013 0.000 1.294 140 C CA -0.547 58.456 59.018 -0.025 0.000 1.957 140 C CB -1.137 26.548 27.740 -0.092 0.000 2.541 140 C HN 0.711 nan 8.230 nan 0.000 0.569 141 L N 6.984 128.218 121.223 0.018 0.000 2.297 141 L HA 0.308 4.648 4.340 0.000 0.000 0.277 141 L C 0.779 177.674 176.870 0.041 0.000 1.040 141 L CA -0.108 54.753 54.840 0.035 0.000 0.867 141 L CB 0.705 42.792 42.059 0.047 0.000 1.244 141 L HN 0.687 nan 8.230 nan 0.000 0.433 142 D N 2.476 122.897 120.400 0.036 0.000 2.323 142 D HA -0.033 4.607 4.640 0.000 0.000 0.209 142 D C 1.897 178.231 176.300 0.056 0.000 0.973 142 D CA 0.722 54.744 54.000 0.037 0.000 0.874 142 D CB 0.617 41.430 40.800 0.023 0.000 0.930 142 D HN 0.727 nan 8.370 nan 0.000 0.521 143 G N -0.022 108.831 108.800 0.089 0.000 2.559 143 G HA2 0.194 4.154 3.960 0.000 0.000 0.216 143 G HA3 0.194 4.154 3.960 0.000 0.000 0.216 143 G C 0.931 175.912 174.900 0.136 0.000 1.126 143 G CA 0.757 45.923 45.100 0.111 0.000 0.778 143 G HN 0.564 nan 8.290 nan 0.000 0.543 144 G N -0.623 108.253 108.800 0.126 0.000 2.685 144 G HA2 -0.146 3.815 3.960 0.000 0.000 0.387 144 G HA3 -0.146 3.815 3.960 0.000 0.000 0.387 144 G C -0.448 174.532 174.900 0.133 0.000 1.324 144 G CA -0.387 44.780 45.100 0.113 0.000 0.878 144 G HN 0.444 nan 8.290 nan 0.000 0.527 145 E N -0.394 119.866 120.200 0.099 0.000 2.349 145 E HA 0.384 4.734 4.350 0.000 0.000 0.265 145 E C 1.562 178.194 176.600 0.054 0.000 1.064 145 E CA -0.347 56.086 56.400 0.056 0.000 0.886 145 E CB 1.429 31.171 29.700 0.070 0.000 1.036 145 E HN 0.610 nan 8.360 nan 0.000 0.413 146 L N 2.147 123.300 121.223 -0.116 0.000 1.991 146 L HA -0.266 4.074 4.340 0.000 0.000 0.221 146 L C 1.624 178.383 176.870 -0.185 0.000 1.079 146 L CA 1.971 56.667 54.840 -0.241 0.000 0.778 146 L CB -0.509 41.194 42.059 -0.594 0.000 0.893 146 L HN 0.659 nan 8.230 nan 0.000 0.437 147 F N -1.034 118.928 119.950 0.019 0.000 2.407 147 F HA -0.088 4.439 4.527 0.000 0.000 0.299 147 F C 2.421 178.214 175.800 -0.012 0.000 1.097 147 F CA 0.808 58.795 58.000 -0.022 0.000 1.422 147 F CB -0.418 38.572 39.000 -0.017 0.000 1.067 147 F HN 0.073 nan 8.300 nan 0.000 0.539 148 S N 0.116 115.917 115.700 0.167 0.000 2.348 148 S HA -0.154 4.316 4.470 0.000 0.000 0.221 148 S C 2.020 176.659 174.600 0.064 0.000 1.033 148 S CA 0.959 59.223 58.200 0.107 0.000 1.010 148 S CB -0.260 62.998 63.200 0.095 0.000 0.891 148 S HN 0.267 nan 8.310 nan 0.000 0.442 149 R N 0.592 121.130 120.500 0.063 0.000 2.285 149 R HA 0.142 4.482 4.340 0.000 0.000 0.213 149 R C 1.819 178.093 176.300 -0.043 0.000 1.068 149 R CA 0.573 56.667 56.100 -0.010 0.000 1.004 149 R CB -0.436 29.818 30.300 -0.076 0.000 0.873 149 R HN 0.477 nan 8.270 nan 0.000 0.467 150 I N 0.533 121.081 120.570 -0.037 0.000 2.731 150 I HA -0.177 3.993 4.170 0.000 0.000 0.260 150 I C 1.610 177.691 176.117 -0.061 0.000 1.138 150 I CA 0.600 61.826 61.300 -0.124 0.000 1.461 150 I CB 0.053 37.900 38.000 -0.256 0.000 1.128 150 I HN 0.097 nan 8.210 nan 0.000 0.438 151 Q N -0.087 119.714 119.800 0.001 0.000 2.244 151 Q HA 0.074 4.414 4.340 0.000 0.000 0.239 151 Q C -0.238 175.769 176.000 0.011 0.000 0.890 151 Q CA 0.298 56.108 55.803 0.011 0.000 0.964 151 Q CB 0.209 28.966 28.738 0.031 0.000 1.076 151 Q HN 0.276 nan 8.270 nan 0.000 0.447 152 D N 0.317 120.718 120.400 0.002 0.000 2.318 152 D HA -0.001 4.639 4.640 0.000 0.000 0.294 152 D C 1.430 177.728 176.300 -0.002 0.000 1.091 152 D CA 0.494 54.495 54.000 0.002 0.000 0.883 152 D CB 0.099 40.899 40.800 0.000 0.000 1.545 152 D HN 0.391 nan 8.370 nan 0.000 0.513 153 R N 1.471 121.967 120.500 -0.007 0.000 2.117 153 R HA 0.015 4.355 4.340 0.000 0.000 0.243 153 R C 1.029 177.334 176.300 0.008 0.000 1.143 153 R CA 1.483 57.582 56.100 -0.001 0.000 0.968 153 R CB -0.837 29.468 30.300 0.009 0.000 0.863 153 R HN 0.045 nan 8.270 nan 0.000 0.444 154 G N 3.110 111.918 108.800 0.013 0.000 2.623 154 G HA2 -0.224 3.736 3.960 0.000 0.000 0.281 154 G HA3 -0.224 3.736 3.960 0.000 0.000 0.281 154 G C -0.199 174.712 174.900 0.018 0.000 1.087 154 G CA 0.120 45.228 45.100 0.013 0.000 1.244 154 G HN 0.824 nan 8.290 nan 0.000 0.544 155 D N 0.370 120.789 120.400 0.030 0.000 2.745 155 D HA -0.288 4.352 4.640 0.000 0.000 0.225 155 D C 0.612 176.921 176.300 0.015 0.000 1.212 155 D CA 1.704 55.720 54.000 0.027 0.000 0.632 155 D CB -1.125 39.683 40.800 0.013 0.000 0.994 155 D HN 1.528 nan 8.370 nan 0.000 0.407 156 Q N -1.300 118.509 119.800 0.016 0.000 2.350 156 Q HA -0.200 4.140 4.340 0.000 0.000 0.368 156 Q C 0.209 176.243 176.000 0.056 0.000 1.287 156 Q CA 0.990 56.811 55.803 0.029 0.000 1.157 156 Q CB -1.112 27.641 28.738 0.026 0.000 1.372 156 Q HN 0.693 nan 8.270 nan 0.000 0.362 157 A N 1.318 124.168 122.820 0.049 0.000 2.520 157 A HA 0.253 4.573 4.320 0.000 0.000 0.235 157 A C -0.241 177.423 177.584 0.132 0.000 1.065 157 A CA 0.016 52.097 52.037 0.074 0.000 0.764 157 A CB 0.162 19.182 19.000 0.034 0.000 1.002 157 A HN 0.561 nan 8.150 nan 0.000 0.502 158 F N 2.470 122.421 119.950 0.002 0.000 2.411 158 F HA 0.431 4.958 4.527 0.000 0.000 0.350 158 F C 0.742 176.540 175.800 -0.003 0.000 1.114 158 F CA -0.165 57.837 58.000 0.004 0.000 1.135 158 F CB 0.655 39.666 39.000 0.018 0.000 1.120 158 F HN 0.618 nan 8.300 nan 0.000 0.495 159 T N 5.008 119.213 114.554 -0.583 0.000 2.766 159 T HA 0.041 4.391 4.350 0.000 0.000 0.295 159 T C 1.194 175.476 174.700 -0.698 0.000 1.024 159 T CA -0.346 61.459 62.100 -0.491 0.000 1.018 159 T CB 1.037 69.696 68.868 -0.347 0.000 1.002 159 T HN 0.836 nan 8.240 nan 0.000 0.532 160 E N 0.179 120.168 120.200 -0.353 0.000 2.190 160 E HA -0.039 4.311 4.350 0.000 0.000 0.191 160 E C 2.146 178.598 176.600 -0.248 0.000 0.978 160 E CA 0.151 56.424 56.400 -0.212 0.000 0.839 160 E CB 0.085 29.771 29.700 -0.023 0.000 0.787 160 E HN 0.468 nan 8.360 nan 0.000 0.473 161 R N 1.166 121.501 120.500 -0.275 0.000 2.152 161 R HA -0.132 4.208 4.340 0.000 0.000 0.232 161 R C 1.730 177.838 176.300 -0.321 0.000 1.117 161 R CA 1.746 57.663 56.100 -0.305 0.000 0.981 161 R CB 0.028 30.197 30.300 -0.219 0.000 0.870 161 R HN 0.230 nan 8.270 nan 0.000 0.451 162 E N -0.432 119.547 120.200 -0.369 0.000 2.033 162 E HA -0.069 4.281 4.350 0.000 0.000 0.189 162 E C 1.988 178.481 176.600 -0.179 0.000 0.979 162 E CA 0.907 57.128 56.400 -0.298 0.000 0.802 162 E CB -0.184 29.265 29.700 -0.419 0.000 0.763 162 E HN 0.461 nan 8.360 nan 0.000 0.449 163 A N 1.078 123.745 122.820 -0.255 0.000 2.032 163 A HA -0.247 4.074 4.320 0.000 0.000 0.221 163 A C 2.233 179.850 177.584 0.054 0.000 1.165 163 A CA 1.908 54.047 52.037 0.171 0.000 0.645 163 A CB -0.615 18.562 19.000 0.296 0.000 0.807 163 A HN 0.221 nan 8.150 nan 0.000 0.453 164 S N -0.606 114.882 115.700 -0.354 0.000 2.368 164 S HA -0.173 4.297 4.470 0.000 0.000 0.224 164 S C 1.840 176.254 174.600 -0.311 0.000 1.029 164 S CA 1.456 59.211 58.200 -0.743 0.000 0.988 164 S CB -0.369 62.111 63.200 -1.199 0.000 0.838 164 S HN 0.684 nan 8.310 nan 0.000 0.462 165 E N 0.722 120.797 120.200 -0.209 0.000 2.049 165 E HA -0.174 4.176 4.350 0.000 0.000 0.198 165 E C 2.040 178.619 176.600 -0.035 0.000 1.007 165 E CA 1.785 58.124 56.400 -0.101 0.000 0.809 165 E CB -0.368 29.299 29.700 -0.054 0.000 0.749 165 E HN 0.568 nan 8.360 nan 0.000 0.450 166 I N 0.643 121.227 120.570 0.023 0.000 2.113 166 I HA -0.283 3.887 4.170 0.000 0.000 0.238 166 I C 2.458 178.596 176.117 0.035 0.000 1.070 166 I CA 0.842 62.163 61.300 0.035 0.000 1.332 166 I CB -0.283 37.769 38.000 0.088 0.000 1.044 166 I HN 0.154 nan 8.210 nan 0.000 0.402 167 M N 0.515 120.190 119.600 0.125 0.000 2.255 167 M HA -0.257 4.223 4.480 0.000 0.000 0.259 167 M C 2.172 178.632 176.300 0.266 0.000 1.071 167 M CA 1.665 57.117 55.300 0.253 0.000 1.074 167 M CB -1.244 31.624 32.600 0.447 0.000 1.384 167 M HN 0.271 nan 8.290 nan 0.000 0.415 168 K N -0.155 120.309 120.400 0.107 0.000 2.186 168 K HA -0.060 4.260 4.320 0.000 0.000 0.202 168 K C 2.054 178.642 176.600 -0.019 0.000 1.052 168 K CA 1.377 57.715 56.287 0.085 0.000 0.965 168 K CB 0.203 32.692 32.500 -0.018 0.000 0.746 168 K HN 0.357 nan 8.250 nan 0.000 0.457 169 S N 0.731 116.355 115.700 -0.128 0.000 2.395 169 S HA -0.047 4.423 4.470 0.000 0.000 0.225 169 S C 2.044 176.385 174.600 -0.431 0.000 1.027 169 S CA 0.575 58.529 58.200 -0.410 0.000 0.965 169 S CB -0.494 62.480 63.200 -0.376 0.000 0.812 169 S HN 0.280 nan 8.310 nan 0.000 0.482 170 I N 2.514 122.952 120.570 -0.219 0.000 2.163 170 I HA -0.101 4.069 4.170 0.000 0.000 0.243 170 I C 2.907 178.918 176.117 -0.178 0.000 1.085 170 I CA 1.368 62.554 61.300 -0.188 0.000 1.347 170 I CB -1.214 36.707 38.000 -0.131 0.000 1.044 170 I HN 0.492 nan 8.210 nan 0.000 0.408 171 G N 0.225 108.970 108.800 -0.093 0.000 2.470 171 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 171 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 171 G C 1.531 176.385 174.900 -0.077 0.000 1.121 171 G CA 0.463 45.494 45.100 -0.116 0.000 0.766 171 G HN 0.445 nan 8.290 nan 0.000 0.553 172 E N 0.286 120.440 120.200 -0.076 0.000 2.158 172 E HA 0.070 4.420 4.350 0.000 0.000 0.191 172 E C 2.933 179.549 176.600 0.028 0.000 0.982 172 E CA 0.474 56.866 56.400 -0.013 0.000 0.823 172 E CB -0.072 29.620 29.700 -0.014 0.000 0.766 172 E HN 0.400 nan 8.360 nan 0.000 0.468 173 A N 1.772 124.579 122.820 -0.021 0.000 1.883 173 A HA -0.192 4.128 4.320 0.000 0.000 0.217 173 A C 2.098 179.684 177.584 0.003 0.000 1.186 173 A CA 1.175 53.244 52.037 0.053 0.000 0.624 173 A CB -0.433 18.569 19.000 0.004 0.000 0.822 173 A HN 0.111 nan 8.150 nan 0.000 0.444 174 I N 0.041 120.521 120.570 -0.151 0.000 2.286 174 I HA -0.243 3.927 4.170 0.000 0.000 0.248 174 I C 2.570 178.476 176.117 -0.352 0.000 1.115 174 I CA 1.836 62.933 61.300 -0.340 0.000 1.392 174 I CB -1.584 36.130 38.000 -0.476 0.000 1.065 174 I HN 0.601 nan 8.210 nan 0.000 0.418 175 Q N -0.008 119.704 119.800 -0.147 0.000 2.124 175 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 175 Q C 2.423 178.473 176.000 0.083 0.000 0.977 175 Q CA 1.725 57.512 55.803 -0.026 0.000 0.850 175 Q CB -0.267 28.505 28.738 0.056 0.000 0.901 175 Q HN 0.478 nan 8.270 nan 0.000 0.429 176 Y N 0.689 120.988 120.300 -0.002 0.000 2.184 176 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 176 Y C 1.760 177.704 175.900 0.074 0.000 1.129 176 Y CA 1.402 59.527 58.100 0.042 0.000 1.144 176 Y CB -0.320 38.169 38.460 0.049 0.000 0.995 176 Y HN 0.096 nan 8.280 nan 0.000 0.513 177 L N -0.710 120.510 121.223 -0.005 0.000 1.990 177 L HA -0.348 3.992 4.340 0.000 0.000 0.213 177 L C 2.443 179.352 176.870 0.065 0.000 1.072 177 L CA 2.176 57.023 54.840 0.011 0.000 0.755 177 L CB -1.032 41.115 42.059 0.148 0.000 0.889 177 L HN 0.385 nan 8.230 nan 0.000 0.432 178 H N -0.787 118.244 119.070 -0.066 0.000 2.457 178 H HA -0.094 4.462 4.556 0.000 0.000 0.294 178 H C 2.542 177.828 175.328 -0.071 0.000 1.064 178 H CA 1.029 57.039 56.048 -0.062 0.000 1.330 178 H CB 0.210 29.951 29.762 -0.036 0.000 1.395 178 H HN 0.460 nan 8.280 nan 0.000 0.541 179 S N 1.423 117.150 115.700 0.044 0.000 2.406 179 S HA -0.085 4.385 4.470 0.000 0.000 0.228 179 S C 1.732 176.283 174.600 -0.082 0.000 1.020 179 S CA 0.760 58.956 58.200 -0.006 0.000 0.965 179 S CB -0.539 62.676 63.200 0.024 0.000 0.798 179 S HN 0.537 nan 8.310 nan 0.000 0.488 180 I N -1.267 119.189 120.570 -0.191 0.000 3.874 180 I HA 0.445 4.615 4.170 0.000 0.000 0.331 180 I C -0.368 175.690 176.117 -0.098 0.000 1.489 180 I CA -0.569 60.624 61.300 -0.178 0.000 1.187 180 I CB -1.427 36.384 38.000 -0.315 0.000 1.150 180 I HN 0.042 nan 8.210 nan 0.000 0.412 181 N N 1.576 120.234 118.700 -0.070 0.000 2.735 181 N HA -0.148 4.592 4.740 0.000 0.000 0.248 181 N C -0.604 174.871 175.510 -0.059 0.000 1.083 181 N CA 0.578 53.584 53.050 -0.072 0.000 0.703 181 N CB -0.950 37.500 38.487 -0.062 0.000 1.005 181 N HN 0.567 nan 8.380 nan 0.000 0.550 182 I N 0.072 120.630 120.570 -0.020 0.000 2.474 182 I HA 0.623 4.793 4.170 0.000 0.000 0.294 182 I C 0.132 176.286 176.117 0.063 0.000 1.005 182 I CA -0.952 60.364 61.300 0.027 0.000 1.113 182 I CB 1.840 39.895 38.000 0.091 0.000 1.289 182 I HN 0.067 nan 8.210 nan 0.000 0.436 183 A N 4.432 127.259 122.820 0.012 0.000 2.303 183 A HA 0.318 4.638 4.320 0.000 0.000 0.320 183 A C 0.466 178.069 177.584 0.033 0.000 1.192 183 A CA -0.461 51.594 52.037 0.031 0.000 0.821 183 A CB 0.480 19.431 19.000 -0.082 0.000 1.188 183 A HN 0.913 nan 8.150 nan 0.000 0.492 184 H N 2.468 121.508 119.070 -0.050 0.000 2.343 184 H HA -0.022 4.534 4.556 0.000 0.000 0.303 184 H C 0.763 176.025 175.328 -0.110 0.000 1.068 184 H CA 1.976 57.894 56.048 -0.217 0.000 1.359 184 H CB 0.084 29.633 29.762 -0.355 0.000 1.402 184 H HN 0.915 nan 8.280 nan 0.000 0.515 185 R N -0.561 119.997 120.500 0.097 0.000 3.884 185 R HA -0.180 4.160 4.340 0.000 0.000 0.464 185 R C -0.308 176.021 176.300 0.049 0.000 0.963 185 R CA 1.335 57.459 56.100 0.039 0.000 1.408 185 R CB -1.726 28.564 30.300 -0.018 0.000 2.054 185 R HN 0.366 nan 8.270 nan 0.000 0.522 186 D N 0.650 121.170 120.400 0.200 0.000 2.891 186 D HA 0.181 4.821 4.640 0.000 0.000 0.332 186 D C -0.567 175.937 176.300 0.341 0.000 1.369 186 D CA -0.067 54.068 54.000 0.225 0.000 0.827 186 D CB 0.676 41.648 40.800 0.286 0.000 1.141 186 D HN -0.032 nan 8.370 nan 0.000 0.464 187 V N 3.092 123.126 119.914 0.200 0.000 2.149 187 V HA 0.128 4.249 4.120 0.000 0.000 0.245 187 V C 0.628 176.725 176.094 0.005 0.000 1.349 187 V CA 0.183 62.449 62.300 -0.057 0.000 1.289 187 V CB -0.768 30.985 31.823 -0.117 0.000 1.401 187 V HN 0.204 nan 8.190 nan 0.000 0.501 188 K N 3.609 124.030 120.400 0.035 0.000 2.313 188 K HA 0.671 4.991 4.320 0.000 0.000 0.235 188 K C -2.435 174.207 176.600 0.070 0.000 1.035 188 K CA -2.011 54.321 56.287 0.075 0.000 0.868 188 K CB 1.291 33.850 32.500 0.098 0.000 1.232 188 K HN -0.105 nan 8.250 nan 0.000 0.459 189 P HA -0.197 nan 4.420 nan 0.000 0.216 189 P C 0.512 177.866 177.300 0.091 0.000 1.153 189 P CA 1.227 64.426 63.100 0.164 0.000 0.848 189 P CB 0.056 32.025 31.700 0.448 0.000 0.787 190 E N -1.228 119.036 120.200 0.107 0.000 2.512 190 E HA -0.046 4.304 4.350 0.000 0.000 0.195 190 E C 0.393 177.030 176.600 0.062 0.000 1.083 190 E CA 0.602 57.053 56.400 0.085 0.000 0.873 190 E CB -0.886 28.871 29.700 0.095 0.000 0.897 190 E HN 0.275 nan 8.360 nan 0.000 0.514 191 N N 0.669 119.395 118.700 0.042 0.000 2.214 191 N HA 0.195 4.935 4.740 0.000 0.000 0.214 191 N C -0.424 175.060 175.510 -0.043 0.000 1.132 191 N CA 0.035 53.101 53.050 0.026 0.000 0.856 191 N CB 0.811 39.323 38.487 0.042 0.000 1.020 191 N HN 0.178 nan 8.380 nan 0.000 0.509 192 L N 1.682 122.860 121.223 -0.075 0.000 2.318 192 L HA 0.485 4.825 4.340 0.000 0.000 0.277 192 L C -0.479 176.286 176.870 -0.175 0.000 1.008 192 L CA -0.248 54.499 54.840 -0.156 0.000 0.846 192 L CB 1.339 43.265 42.059 -0.223 0.000 1.220 192 L HN -0.251 nan 8.230 nan 0.000 0.423 193 L N 2.055 123.186 121.223 -0.153 0.000 2.333 193 L HA 0.538 4.878 4.340 0.000 0.000 0.269 193 L C -0.893 175.859 176.870 -0.196 0.000 1.010 193 L CA -0.964 53.807 54.840 -0.115 0.000 0.818 193 L CB 2.105 44.159 42.059 -0.007 0.000 1.306 193 L HN 0.319 nan 8.230 nan 0.000 0.430 194 Y N -0.049 120.249 120.300 -0.004 0.000 2.308 194 Y HA 0.102 4.652 4.550 0.000 0.000 0.329 194 Y C 1.645 177.548 175.900 0.005 0.000 1.111 194 Y CA -0.161 57.938 58.100 -0.001 0.000 1.179 194 Y CB 1.706 40.160 38.460 -0.009 0.000 1.201 194 Y HN 0.757 nan 8.280 nan 0.000 0.483 195 T N -1.087 113.572 114.554 0.176 0.000 2.529 195 T HA -0.128 4.222 4.350 0.000 0.000 0.261 195 T C 0.711 175.462 174.700 0.085 0.000 1.110 195 T CA 1.411 63.569 62.100 0.097 0.000 1.192 195 T CB -0.718 68.194 68.868 0.073 0.000 0.864 195 T HN 0.555 nan 8.240 nan 0.000 0.407 196 S N -0.193 115.556 115.700 0.082 0.000 2.664 196 S HA 0.588 5.058 4.470 0.000 0.000 0.304 196 S C 0.302 174.912 174.600 0.017 0.000 1.099 196 S CA -1.153 57.070 58.200 0.038 0.000 1.003 196 S CB 1.811 65.019 63.200 0.014 0.000 1.092 196 S HN 0.131 nan 8.310 nan 0.000 0.525 197 K N 0.490 120.888 120.400 -0.003 0.000 2.611 197 K HA 0.157 4.477 4.320 0.000 0.000 0.193 197 K C 0.259 176.820 176.600 -0.064 0.000 1.026 197 K CA 0.227 56.494 56.287 -0.033 0.000 1.063 197 K CB -0.330 32.161 32.500 -0.015 0.000 0.839 197 K HN 0.533 nan 8.250 nan 0.000 0.505 198 R N -0.054 120.411 120.500 -0.058 0.000 2.573 198 R HA 0.148 4.488 4.340 0.000 0.000 0.272 198 R C -1.647 174.599 176.300 -0.091 0.000 1.009 198 R CA -1.854 54.211 56.100 -0.058 0.000 1.059 198 R CB 0.194 30.476 30.300 -0.031 0.000 1.112 198 R HN -0.216 nan 8.270 nan 0.000 0.517 199 P HA -0.152 nan 4.420 nan 0.000 0.215 199 P C 0.252 177.510 177.300 -0.070 0.000 1.153 199 P CA 1.386 64.436 63.100 -0.082 0.000 0.853 199 P CB 0.105 31.776 31.700 -0.049 0.000 0.788 200 N N -0.770 117.908 118.700 -0.037 0.000 2.398 200 N HA 0.133 4.873 4.740 0.000 0.000 0.188 200 N C 0.399 175.922 175.510 0.021 0.000 1.122 200 N CA -0.036 53.010 53.050 -0.007 0.000 0.866 200 N CB -0.987 37.498 38.487 -0.003 0.000 0.970 200 N HN 0.018 nan 8.380 nan 0.000 0.462 201 A N 1.232 124.056 122.820 0.007 0.000 2.586 201 A HA 0.258 4.578 4.320 0.000 0.000 0.231 201 A C 0.682 178.392 177.584 0.210 0.000 1.055 201 A CA -0.295 51.793 52.037 0.085 0.000 0.756 201 A CB -0.358 18.677 19.000 0.058 0.000 0.988 201 A HN 0.558 nan 8.150 nan 0.000 0.509 202 I N -0.162 120.531 120.570 0.206 0.000 2.676 202 I HA 0.740 4.910 4.170 0.000 0.000 0.309 202 I C -0.543 175.673 176.117 0.166 0.000 0.990 202 I CA -1.052 60.372 61.300 0.206 0.000 1.168 202 I CB 1.424 39.490 38.000 0.109 0.000 1.343 202 I HN 0.543 nan 8.210 nan 0.000 0.482 203 L N 4.844 126.086 121.223 0.032 0.000 2.295 203 L HA 0.567 4.907 4.340 0.000 0.000 0.285 203 L C -0.744 176.079 176.870 -0.078 0.000 1.035 203 L CA 0.041 54.713 54.840 -0.280 0.000 0.806 203 L CB 0.983 42.762 42.059 -0.466 0.000 1.214 203 L HN 0.656 nan 8.230 nan 0.000 0.426 204 K N 4.557 124.894 120.400 -0.105 0.000 2.375 204 K HA 0.463 4.783 4.320 0.000 0.000 0.249 204 K C -1.483 175.097 176.600 -0.032 0.000 0.942 204 K CA -1.140 55.144 56.287 -0.005 0.000 0.806 204 K CB 2.499 35.022 32.500 0.037 0.000 1.227 204 K HN 0.401 nan 8.250 nan 0.000 0.430 205 L N 1.781 123.007 121.223 0.006 0.000 2.395 205 L HA 0.354 4.694 4.340 0.000 0.000 0.269 205 L C -0.018 176.911 176.870 0.098 0.000 1.133 205 L CA 0.746 55.563 54.840 -0.038 0.000 0.812 205 L CB 1.117 43.112 42.059 -0.107 0.000 1.125 205 L HN 0.898 nan 8.230 nan 0.000 0.452 206 T N -0.500 114.104 114.554 0.084 0.000 2.838 206 T HA 0.604 4.954 4.350 0.000 0.000 0.292 206 T C -1.051 173.836 174.700 0.312 0.000 1.113 206 T CA -0.549 61.687 62.100 0.227 0.000 1.008 206 T CB 1.124 70.087 68.868 0.160 0.000 1.259 206 T HN 0.619 nan 8.240 nan 0.000 0.520 207 D N -0.109 120.491 120.400 0.333 0.000 4.044 207 D HA -0.117 4.523 4.640 0.000 0.000 0.242 207 D C -0.820 175.576 176.300 0.159 0.000 1.076 207 D CA 0.363 54.512 54.000 0.248 0.000 1.171 207 D CB -1.211 39.697 40.800 0.180 0.000 0.866 207 D HN 0.484 nan 8.370 nan 0.000 0.413 208 F N 0.286 120.172 119.950 -0.106 0.000 2.645 208 F HA 0.318 4.845 4.527 0.000 0.000 0.300 208 F C 2.218 177.889 175.800 -0.215 0.000 1.115 208 F CA 0.051 57.920 58.000 -0.218 0.000 1.355 208 F CB 0.594 39.484 39.000 -0.182 0.000 1.026 208 F HN 0.434 nan 8.300 nan 0.000 0.536 209 G N -1.113 107.598 108.800 -0.149 0.000 2.807 209 G HA2 -0.149 3.811 3.960 0.000 0.000 0.207 209 G HA3 -0.149 3.811 3.960 0.000 0.000 0.207 209 G C 0.777 175.268 174.900 -0.682 0.000 1.151 209 G CA 0.559 45.436 45.100 -0.372 0.000 0.800 209 G HN 0.332 nan 8.290 nan 0.000 0.523 210 F N -0.145 119.712 119.950 -0.154 0.000 2.856 210 F HA 0.512 5.039 4.527 0.000 0.000 0.338 210 F C 1.400 177.085 175.800 -0.192 0.000 1.100 210 F CA -1.244 56.665 58.000 -0.151 0.000 1.150 210 F CB 0.049 38.956 39.000 -0.154 0.000 1.101 210 F HN 0.138 nan 8.300 nan 0.000 0.548 211 A N 1.503 124.248 122.820 -0.124 0.000 2.492 211 A HA 0.413 4.733 4.320 0.000 0.000 0.236 211 A C 0.328 177.918 177.584 0.010 0.000 1.078 211 A CA 0.307 52.286 52.037 -0.096 0.000 0.773 211 A CB 0.295 19.307 19.000 0.020 0.000 1.023 211 A HN 0.276 nan 8.150 nan 0.000 0.504 212 K N 1.184 121.595 120.400 0.017 0.000 2.575 212 K HA 0.135 4.455 4.320 0.000 0.000 0.255 212 K C -1.112 175.487 176.600 -0.001 0.000 0.953 212 K CA -0.363 55.932 56.287 0.015 0.000 0.840 212 K CB 1.133 33.637 32.500 0.006 0.000 1.303 212 K HN 0.870 nan 8.250 nan 0.000 0.438 213 E N 2.117 122.320 120.200 0.005 0.000 2.415 213 E HA -0.043 4.307 4.350 0.000 0.000 0.263 213 E C 0.835 177.406 176.600 -0.049 0.000 0.995 213 E CA 0.604 56.996 56.400 -0.014 0.000 0.915 213 E CB 0.966 30.666 29.700 -0.001 0.000 0.951 213 E HN 0.686 nan 8.360 nan 0.000 0.449 214 T N -0.683 113.816 114.554 -0.092 0.000 3.081 214 T HA -0.042 4.308 4.350 0.000 0.000 0.255 214 T C 1.179 175.805 174.700 -0.122 0.000 1.113 214 T CA 0.502 62.503 62.100 -0.165 0.000 1.082 214 T CB 0.420 69.126 68.868 -0.270 0.000 0.939 214 T HN 0.323 nan 8.240 nan 0.000 0.506 215 T N 0.809 115.323 114.554 -0.068 0.000 3.030 215 T HA 0.511 4.861 4.350 0.000 0.000 0.274 215 T C 0.420 175.114 174.700 -0.010 0.000 1.187 215 T CA -0.378 61.702 62.100 -0.034 0.000 0.949 215 T CB 0.740 69.591 68.868 -0.028 0.000 2.268 215 T HN 0.314 nan 8.240 nan 0.000 0.554 230 V N 0.133 119.815 119.914 -0.388 0.000 3.438 230 V HA 1.019 5.139 4.120 0.000 0.000 0.298 230 V C 0.500 176.501 176.094 -0.154 0.000 1.148 230 V CA -0.667 61.406 62.300 -0.379 0.000 0.994 230 V CB 0.986 32.581 31.823 -0.380 0.000 1.236 230 V HN 0.537 nan 8.190 nan 0.000 0.455 231 A N 0.077 122.826 122.820 -0.119 0.000 2.303 231 A HA 0.774 5.094 4.320 0.000 0.000 0.317 231 A C -1.610 175.950 177.584 -0.040 0.000 1.149 231 A CA -1.554 50.448 52.037 -0.058 0.000 0.822 231 A CB 0.670 19.643 19.000 -0.045 0.000 1.131 231 A HN 0.775 nan 8.150 nan 0.000 0.493 232 P HA -0.109 nan 4.420 nan 0.000 0.217 232 P C 0.766 178.068 177.300 0.002 0.000 1.150 232 P CA 1.296 64.394 63.100 -0.003 0.000 0.832 232 P CB 0.258 31.964 31.700 0.010 0.000 0.787 233 E N -0.486 119.717 120.200 0.006 0.000 2.007 233 E HA -0.102 4.248 4.350 0.000 0.000 0.203 233 E C 0.768 177.374 176.600 0.011 0.000 1.020 233 E CA 0.963 57.373 56.400 0.017 0.000 0.845 233 E CB -0.947 28.759 29.700 0.010 0.000 0.779 233 E HN 0.054 nan 8.360 nan 0.000 0.466 234 V N 1.138 121.049 119.914 -0.005 0.000 2.409 234 V HA 0.356 4.476 4.120 0.000 0.000 0.291 234 V C -1.186 174.892 176.094 -0.027 0.000 1.020 234 V CA -0.618 61.676 62.300 -0.010 0.000 0.848 234 V CB 0.574 32.391 31.823 -0.011 0.000 0.990 234 V HN 0.105 nan 8.190 nan 0.000 0.430 241 D N 2.687 123.078 120.400 -0.016 0.000 2.137 241 D HA -0.205 4.435 4.640 0.000 0.000 0.189 241 D C 1.465 177.698 176.300 -0.111 0.000 0.998 241 D CA 2.037 55.981 54.000 -0.093 0.000 0.839 241 D CB 0.150 40.856 40.800 -0.156 0.000 0.962 241 D HN 0.553 nan 8.370 nan 0.000 0.446 242 K N 0.505 120.745 120.400 -0.266 0.000 2.034 242 K HA -0.163 4.157 4.320 0.000 0.000 0.214 242 K C 2.216 178.819 176.600 0.006 0.000 1.051 242 K CA 1.831 57.938 56.287 -0.299 0.000 0.931 242 K CB -0.319 31.813 32.500 -0.613 0.000 0.715 242 K HN 0.164 nan 8.250 nan 0.000 0.446 243 S N 0.397 116.106 115.700 0.015 0.000 2.500 243 S HA -0.164 4.306 4.470 0.000 0.000 0.239 243 S C 2.165 176.839 174.600 0.123 0.000 0.989 243 S CA 1.140 59.398 58.200 0.097 0.000 0.951 243 S CB -0.671 62.593 63.200 0.107 0.000 0.759 243 S HN 0.478 nan 8.310 nan 0.000 0.523 244 C N 1.477 120.825 119.300 0.081 0.000 2.486 244 C HA 0.008 4.468 4.460 0.000 0.000 0.279 244 C C 2.271 177.352 174.990 0.152 0.000 1.302 244 C CA 0.962 60.029 59.018 0.081 0.000 1.720 244 C CB -1.321 26.424 27.740 0.009 0.000 2.030 244 C HN 0.545 nan 8.230 nan 0.000 0.490 245 D N 0.763 121.244 120.400 0.135 0.000 2.104 245 D HA -0.123 4.518 4.640 0.000 0.000 0.194 245 D C 2.231 178.574 176.300 0.072 0.000 0.994 245 D CA 1.418 55.486 54.000 0.112 0.000 0.830 245 D CB -0.365 40.530 40.800 0.159 0.000 0.959 245 D HN 0.399 nan 8.370 nan 0.000 0.452 246 M N -0.557 119.106 119.600 0.105 0.000 2.175 246 M HA -0.108 4.372 4.480 0.000 0.000 0.264 246 M C 2.138 178.499 176.300 0.102 0.000 1.063 246 M CA 0.665 55.996 55.300 0.051 0.000 1.119 246 M CB -1.202 31.456 32.600 0.098 0.000 1.377 246 M HN 0.346 nan 8.290 nan 0.000 0.415 247 W N 1.412 122.712 121.300 -0.000 0.000 2.342 247 W HA -0.162 4.498 4.660 0.000 0.000 0.297 247 W C 1.711 178.228 176.519 -0.002 0.000 1.213 247 W CA 1.701 59.047 57.345 0.001 0.000 1.251 247 W CB -0.441 29.010 29.460 -0.015 0.000 1.136 247 W HN 0.204 nan 8.180 nan 0.000 0.526 248 S N 1.296 117.091 115.700 0.158 0.000 2.387 248 S HA -0.159 4.311 4.470 0.000 0.000 0.226 248 S C 1.752 176.316 174.600 -0.060 0.000 1.026 248 S CA 1.196 59.437 58.200 0.068 0.000 0.972 248 S CB -0.587 62.678 63.200 0.109 0.000 0.814 248 S HN 0.067 nan 8.310 nan 0.000 0.477 249 L N 1.978 123.149 121.223 -0.088 0.000 2.012 249 L HA -0.056 4.284 4.340 0.000 0.000 0.210 249 L C 2.626 179.469 176.870 -0.044 0.000 1.073 249 L CA 1.915 56.692 54.840 -0.104 0.000 0.748 249 L CB -1.714 40.181 42.059 -0.272 0.000 0.891 249 L HN 0.395 nan 8.230 nan 0.000 0.431 250 G N -1.330 107.403 108.800 -0.111 0.000 2.469 250 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 250 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 250 G C 1.641 176.442 174.900 -0.165 0.000 1.136 250 G CA 1.152 46.165 45.100 -0.145 0.000 0.759 250 G HN 0.316 nan 8.290 nan 0.000 0.562 251 V N 0.824 120.580 119.914 -0.263 0.000 2.358 251 V HA -0.091 4.029 4.120 0.000 0.000 0.246 251 V C 2.740 178.871 176.094 0.062 0.000 1.047 251 V CA 1.349 63.552 62.300 -0.161 0.000 1.035 251 V CB -0.309 31.425 31.823 -0.148 0.000 0.658 251 V HN 0.387 nan 8.190 nan 0.000 0.452 252 I N -0.814 119.814 120.570 0.097 0.000 2.202 252 I HA -0.299 3.871 4.170 0.000 0.000 0.242 252 I C 2.535 178.803 176.117 0.251 0.000 1.091 252 I CA 1.840 63.277 61.300 0.228 0.000 1.368 252 I CB -0.278 37.815 38.000 0.155 0.000 1.058 252 I HN 0.278 nan 8.210 nan 0.000 0.410 253 M N -0.308 119.404 119.600 0.185 0.000 2.082 253 M HA -0.322 4.158 4.480 0.000 0.000 0.258 253 M C 2.476 178.904 176.300 0.214 0.000 1.069 253 M CA 2.135 57.550 55.300 0.191 0.000 1.102 253 M CB -0.350 32.320 32.600 0.117 0.000 1.336 253 M HN 0.226 nan 8.290 nan 0.000 0.404 254 Y N 0.941 121.299 120.300 0.096 0.000 2.070 254 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 254 Y C 1.950 177.929 175.900 0.131 0.000 1.148 254 Y CA 2.421 60.639 58.100 0.196 0.000 1.125 254 Y CB -0.389 38.095 38.460 0.040 0.000 0.975 254 Y HN 0.201 nan 8.280 nan 0.000 0.492 255 I N -0.307 120.434 120.570 0.284 0.000 2.163 255 I HA -0.369 3.801 4.170 0.000 0.000 0.243 255 I C 2.473 178.625 176.117 0.058 0.000 1.085 255 I CA 1.392 62.730 61.300 0.064 0.000 1.347 255 I CB -0.644 37.305 38.000 -0.085 0.000 1.044 255 I HN 0.308 nan 8.210 nan 0.000 0.408 256 L N 0.306 121.701 121.223 0.288 0.000 2.051 256 L HA -0.269 4.071 4.340 0.000 0.000 0.214 256 L C 2.473 179.470 176.870 0.213 0.000 1.076 256 L CA 1.709 56.757 54.840 0.346 0.000 0.758 256 L CB -0.451 41.836 42.059 0.380 0.000 0.890 256 L HN 0.340 nan 8.230 nan 0.000 0.433 257 L N -1.250 119.970 121.223 -0.005 0.000 2.492 257 L HA -0.130 4.210 4.340 0.000 0.000 0.223 257 L C 2.155 178.624 176.870 -0.669 0.000 1.132 257 L CA 0.555 55.215 54.840 -0.300 0.000 0.850 257 L CB -0.044 41.719 42.059 -0.494 0.000 0.966 257 L HN 0.586 nan 8.230 nan 0.000 0.454 258 C N -4.235 114.697 119.300 -0.613 0.000 4.049 258 C HA 0.579 5.039 4.460 0.000 0.000 0.493 258 C C 1.644 176.406 174.990 -0.380 0.000 1.535 258 C CA 0.211 58.772 59.018 -0.761 0.000 2.218 258 C CB 0.714 27.718 27.740 -1.227 0.000 3.323 258 C HN 0.551 nan 8.230 nan 0.000 0.654 259 G N 0.735 109.369 108.800 -0.277 0.000 2.213 259 G HA2 -0.110 3.850 3.960 0.000 0.000 0.236 259 G HA3 -0.110 3.850 3.960 0.000 0.000 0.236 259 G C -0.232 174.661 174.900 -0.011 0.000 0.991 259 G CA 0.734 45.778 45.100 -0.093 0.000 0.629 259 G HN 1.518 nan 8.290 nan 0.000 0.517 260 Y N -1.275 119.045 120.300 0.034 0.000 2.576 260 Y HA 0.803 5.353 4.550 0.000 0.000 0.346 260 Y C -2.886 173.206 175.900 0.320 0.000 1.018 260 Y CA -3.403 54.757 58.100 0.100 0.000 1.050 260 Y CB 0.686 39.183 38.460 0.062 0.000 1.280 260 Y HN 0.015 nan 8.280 nan 0.000 0.474 261 P HA 0.098 nan 4.420 nan 0.000 0.268 261 P C -2.008 175.376 177.300 0.139 0.000 1.205 261 P CA -1.312 61.937 63.100 0.248 0.000 0.771 261 P CB 0.643 32.490 31.700 0.246 0.000 0.858 262 P HA -0.068 nan 4.420 nan 0.000 0.225 262 P C -0.399 176.221 177.300 -1.133 0.000 1.148 262 P CA 1.345 63.557 63.100 -1.480 0.000 0.779 262 P CB 0.097 30.507 31.700 -2.150 0.000 0.780 263 F N 0.120 119.951 119.950 -0.198 0.000 2.556 263 F HA 0.510 5.037 4.527 0.000 0.000 0.314 263 F C 0.009 175.804 175.800 -0.008 0.000 1.106 263 F CA -1.229 56.650 58.000 -0.202 0.000 0.911 263 F CB 1.495 40.431 39.000 -0.108 0.000 1.190 263 F HN -0.161 nan 8.300 nan 0.000 0.448 264 Y N -1.245 119.168 120.300 0.188 0.000 2.609 264 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 264 Y C -0.487 175.472 175.900 0.099 0.000 1.129 264 Y CA -1.668 56.511 58.100 0.131 0.000 1.040 264 Y CB 1.037 39.567 38.460 0.116 0.000 1.310 264 Y HN 0.529 nan 8.280 nan 0.000 0.460 265 S N 2.198 118.070 115.700 0.286 0.000 2.549 265 S HA 0.438 4.908 4.470 0.000 0.000 0.279 265 S C -0.564 174.127 174.600 0.152 0.000 1.321 265 S CA 0.054 58.351 58.200 0.163 0.000 1.054 265 S CB -0.177 63.094 63.200 0.118 0.000 0.899 265 S HN 0.800 nan 8.310 nan 0.000 0.497 273 P HA 0.006 nan 4.420 nan 0.000 0.215 273 P C 1.620 178.916 177.300 -0.008 0.000 1.157 273 P CA 1.301 64.396 63.100 -0.008 0.000 0.859 273 P CB -0.182 31.515 31.700 -0.006 0.000 0.786 274 G N -0.549 108.252 108.800 0.002 0.000 2.535 274 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 274 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 274 G C 1.536 176.437 174.900 0.002 0.000 1.122 274 G CA 0.291 45.392 45.100 0.002 0.000 0.769 274 G HN 0.214 nan 8.290 nan 0.000 0.549 275 M N -0.269 119.334 119.600 0.005 0.000 2.287 275 M HA 0.109 4.589 4.480 0.000 0.000 0.266 275 M C 2.384 178.671 176.300 -0.021 0.000 1.079 275 M CA 0.900 56.206 55.300 0.010 0.000 1.146 275 M CB 0.022 32.641 32.600 0.031 0.000 1.374 275 M HN 0.146 nan 8.290 nan 0.000 0.435 276 K N -0.818 119.557 120.400 -0.042 0.000 2.148 276 K HA -0.083 4.237 4.320 0.000 0.000 0.204 276 K C 1.698 178.254 176.600 -0.074 0.000 1.050 276 K CA 1.669 57.908 56.287 -0.080 0.000 0.942 276 K CB -0.327 32.131 32.500 -0.071 0.000 0.724 276 K HN 0.312 nan 8.250 nan 0.000 0.446 277 T N 1.381 115.911 114.554 -0.039 0.000 2.708 277 T HA -0.122 4.228 4.350 0.000 0.000 0.266 277 T C 1.857 176.554 174.700 -0.006 0.000 1.037 277 T CA 1.275 63.360 62.100 -0.026 0.000 1.146 277 T CB -0.113 68.746 68.868 -0.014 0.000 0.865 277 T HN 0.259 nan 8.240 nan 0.000 0.435 278 R N 0.235 120.751 120.500 0.026 0.000 2.115 278 R HA 0.139 4.479 4.340 0.000 0.000 0.226 278 R C 2.436 178.844 176.300 0.180 0.000 1.100 278 R CA 0.848 57.016 56.100 0.114 0.000 0.980 278 R CB -0.384 30.000 30.300 0.140 0.000 0.875 278 R HN 0.406 nan 8.270 nan 0.000 0.445 279 I N 0.353 120.891 120.570 -0.053 0.000 2.202 279 I HA -0.256 3.915 4.170 0.000 0.000 0.242 279 I C 2.538 178.537 176.117 -0.196 0.000 1.091 279 I CA 1.295 62.348 61.300 -0.412 0.000 1.368 279 I CB -0.267 37.375 38.000 -0.597 0.000 1.058 279 I HN 0.135 nan 8.210 nan 0.000 0.410 280 R N 0.259 120.671 120.500 -0.147 0.000 2.080 280 R HA -0.148 4.192 4.340 0.000 0.000 0.236 280 R C 2.274 178.557 176.300 -0.030 0.000 1.137 280 R CA 1.398 57.433 56.100 -0.108 0.000 0.943 280 R CB -0.239 30.005 30.300 -0.093 0.000 0.846 280 R HN 0.253 nan 8.270 nan 0.000 0.431 281 M N -0.682 118.922 119.600 0.007 0.000 2.358 281 M HA 0.012 4.492 4.480 0.000 0.000 0.264 281 M C 1.111 177.467 176.300 0.093 0.000 1.064 281 M CA 1.237 56.558 55.300 0.035 0.000 1.093 281 M CB -0.834 31.782 32.600 0.028 0.000 1.401 281 M HN 0.492 nan 8.290 nan 0.000 0.440 282 G N 2.627 111.536 108.800 0.182 0.000 2.272 282 G HA2 -0.231 3.729 3.960 0.000 0.000 0.280 282 G HA3 -0.231 3.729 3.960 0.000 0.000 0.280 282 G C -0.118 174.978 174.900 0.328 0.000 1.067 282 G CA 0.435 45.746 45.100 0.351 0.000 0.902 282 G HN 0.686 nan 8.290 nan 0.000 0.500 283 Q N -0.755 119.211 119.800 0.275 0.000 2.325 283 Q HA 0.775 5.116 4.340 0.000 0.000 0.262 283 Q C -0.265 175.756 176.000 0.036 0.000 0.968 283 Q CA -1.116 54.726 55.803 0.064 0.000 0.877 283 Q CB 1.463 30.201 28.738 -0.001 0.000 1.253 283 Q HN 1.229 nan 8.270 nan 0.000 0.448 284 Y N -1.130 118.997 120.300 -0.288 0.000 2.741 284 Y HA 0.692 5.243 4.550 0.000 0.000 0.339 284 Y C -1.776 173.849 175.900 -0.459 0.000 1.226 284 Y CA -1.255 56.569 58.100 -0.461 0.000 1.072 284 Y CB 1.140 39.103 38.460 -0.827 0.000 1.331 284 Y HN 0.547 nan 8.280 nan 0.000 0.453 285 E N 0.645 120.639 120.200 -0.342 0.000 2.392 285 E HA 0.524 4.874 4.350 0.000 0.000 0.269 285 E C -1.885 174.464 176.600 -0.419 0.000 0.924 285 E CA -0.815 55.315 56.400 -0.451 0.000 0.784 285 E CB 1.998 31.594 29.700 -0.173 0.000 1.292 285 E HN 0.586 nan 8.360 nan 0.000 0.447 286 F N 2.120 121.893 119.950 -0.296 0.000 2.461 286 F HA 0.310 4.837 4.527 0.000 0.000 0.321 286 F C -1.835 173.853 175.800 -0.185 0.000 1.203 286 F CA -2.008 55.560 58.000 -0.719 0.000 1.238 286 F CB 0.626 39.174 39.000 -0.753 0.000 1.528 286 F HN 0.054 nan 8.300 nan 0.000 0.554 287 P HA -0.002 nan 4.420 nan 0.000 0.269 287 P C -0.486 177.056 177.300 0.403 0.000 1.215 287 P CA -0.055 63.240 63.100 0.324 0.000 0.780 287 P CB 0.919 32.803 31.700 0.307 0.000 0.898 288 N N 2.352 121.193 118.700 0.235 0.000 2.463 288 N HA 0.168 4.908 4.740 0.000 0.000 0.270 288 N C -1.369 174.229 175.510 0.147 0.000 1.205 288 N CA -1.276 51.878 53.050 0.174 0.000 0.974 288 N CB 0.185 38.747 38.487 0.125 0.000 1.197 288 N HN 0.399 nan 8.380 nan 0.000 0.504 289 P HA 0.027 nan 4.420 nan 0.000 0.245 289 P C 0.492 177.749 177.300 -0.072 0.000 1.212 289 P CA 0.704 63.892 63.100 0.147 0.000 0.774 289 P CB 0.468 32.324 31.700 0.261 0.000 0.999 290 E N -0.062 120.030 120.200 -0.180 0.000 2.031 290 E HA -0.163 4.187 4.350 0.000 0.000 0.193 290 E C 1.316 177.539 176.600 -0.629 0.000 0.994 290 E CA 1.305 57.323 56.400 -0.637 0.000 0.800 290 E CB -0.734 28.844 29.700 -0.203 0.000 0.752 290 E HN 0.470 nan 8.360 nan 0.000 0.447 291 W N 1.465 122.668 121.300 -0.162 0.000 3.290 291 W HA 0.113 4.773 4.660 0.000 0.000 0.287 291 W C 2.252 178.712 176.519 -0.099 0.000 1.288 291 W CA 0.149 57.413 57.345 -0.135 0.000 1.725 291 W CB 0.150 29.586 29.460 -0.041 0.000 1.103 291 W HN -0.048 nan 8.180 nan 0.000 0.670 292 S N 0.924 116.663 115.700 0.066 0.000 2.370 292 S HA -0.240 4.230 4.470 0.000 0.000 0.226 292 S C 1.704 176.326 174.600 0.037 0.000 1.033 292 S CA 1.899 60.139 58.200 0.067 0.000 1.011 292 S CB -0.399 62.836 63.200 0.058 0.000 0.852 292 S HN 0.475 nan 8.310 nan 0.000 0.457 293 E N 1.079 121.275 120.200 -0.008 0.000 2.474 293 E HA 0.105 4.455 4.350 0.000 0.000 0.194 293 E C -0.001 176.588 176.600 -0.018 0.000 1.041 293 E CA 0.078 56.473 56.400 -0.007 0.000 0.874 293 E CB -0.254 29.442 29.700 -0.007 0.000 0.914 293 E HN 0.267 nan 8.360 nan 0.000 0.498 294 V N 3.425 123.321 119.914 -0.031 0.000 2.488 294 V HA 0.061 4.181 4.120 0.000 0.000 0.277 294 V C 0.698 176.790 176.094 -0.003 0.000 1.046 294 V CA -0.330 61.954 62.300 -0.027 0.000 0.986 294 V CB 1.003 32.797 31.823 -0.049 0.000 0.989 294 V HN 0.301 nan 8.190 nan 0.000 0.475 295 S N 2.794 118.491 115.700 -0.005 0.000 2.558 295 S HA 0.006 4.477 4.470 0.000 0.000 0.288 295 S C 1.156 175.716 174.600 -0.065 0.000 1.318 295 S CA 0.228 58.423 58.200 -0.008 0.000 1.056 295 S CB 0.787 64.009 63.200 0.037 0.000 0.853 295 S HN 0.869 nan 8.310 nan 0.000 0.505 296 E N 1.501 121.676 120.200 -0.043 0.000 2.171 296 E HA -0.277 4.073 4.350 0.000 0.000 0.197 296 E C 1.756 178.307 176.600 -0.081 0.000 0.997 296 E CA 2.091 58.454 56.400 -0.062 0.000 0.810 296 E CB -0.379 29.311 29.700 -0.016 0.000 0.738 296 E HN 0.876 nan 8.360 nan 0.000 0.467 297 E N -0.489 119.685 120.200 -0.043 0.000 2.130 297 E HA -0.197 4.153 4.350 0.000 0.000 0.196 297 E C 1.854 178.372 176.600 -0.136 0.000 0.998 297 E CA 1.723 58.118 56.400 -0.008 0.000 0.806 297 E CB 0.101 29.850 29.700 0.082 0.000 0.738 297 E HN 0.297 nan 8.360 nan 0.000 0.459 298 V N 0.700 120.418 119.914 -0.327 0.000 2.273 298 V HA -0.196 3.924 4.120 0.000 0.000 0.242 298 V C 2.163 177.970 176.094 -0.478 0.000 1.035 298 V CA 1.894 63.813 62.300 -0.634 0.000 1.013 298 V CB -0.493 30.863 31.823 -0.777 0.000 0.652 298 V HN 0.143 nan 8.190 nan 0.000 0.452 299 K N -0.457 119.641 120.400 -0.504 0.000 2.242 299 K HA -0.268 4.052 4.320 0.000 0.000 0.206 299 K C 2.026 178.455 176.600 -0.285 0.000 1.045 299 K CA 1.935 57.721 56.287 -0.835 0.000 0.930 299 K CB -0.344 31.562 32.500 -0.991 0.000 0.726 299 K HN 0.250 nan 8.250 nan 0.000 0.462 300 M N 0.175 119.684 119.600 -0.153 0.000 2.160 300 M HA -0.004 4.476 4.480 0.000 0.000 0.264 300 M C 1.805 178.106 176.300 0.002 0.000 1.073 300 M CA 1.078 56.372 55.300 -0.010 0.000 1.142 300 M CB -0.389 32.219 32.600 0.014 0.000 1.358 300 M HN 0.137 nan 8.290 nan 0.000 0.422 301 L N 0.269 121.441 121.223 -0.084 0.000 1.989 301 L HA -0.188 4.152 4.340 0.000 0.000 0.211 301 L C 2.147 178.982 176.870 -0.058 0.000 1.071 301 L CA 1.945 56.717 54.840 -0.113 0.000 0.749 301 L CB -0.851 40.950 42.059 -0.430 0.000 0.890 301 L HN 0.379 nan 8.230 nan 0.000 0.431 302 I N -0.714 119.797 120.570 -0.098 0.000 2.118 302 I HA -0.368 3.802 4.170 0.000 0.000 0.241 302 I C 2.674 178.852 176.117 0.101 0.000 1.070 302 I CA 1.581 62.880 61.300 -0.002 0.000 1.327 302 I CB -0.513 37.511 38.000 0.040 0.000 1.034 302 I HN 0.309 nan 8.210 nan 0.000 0.405 303 R N 0.565 121.194 120.500 0.215 0.000 2.170 303 R HA -0.214 4.126 4.340 0.000 0.000 0.242 303 R C 2.178 178.576 176.300 0.162 0.000 1.145 303 R CA 1.524 57.779 56.100 0.257 0.000 0.984 303 R CB -0.499 29.944 30.300 0.238 0.000 0.869 303 R HN 0.515 nan 8.270 nan 0.000 0.455 304 N N 1.003 119.774 118.700 0.118 0.000 2.135 304 N HA -0.109 4.631 4.740 0.000 0.000 0.186 304 N C 1.800 177.382 175.510 0.119 0.000 1.027 304 N CA 1.052 54.172 53.050 0.117 0.000 0.849 304 N CB 0.038 38.593 38.487 0.114 0.000 1.002 304 N HN 0.179 nan 8.380 nan 0.000 0.425 305 L N 0.870 122.143 121.223 0.084 0.000 2.083 305 L HA -0.054 4.287 4.340 0.000 0.000 0.209 305 L C 2.124 179.010 176.870 0.026 0.000 1.083 305 L CA 0.665 55.542 54.840 0.062 0.000 0.752 305 L CB -0.269 41.797 42.059 0.012 0.000 0.899 305 L HN 0.192 nan 8.230 nan 0.000 0.433 306 L N -0.338 120.845 121.223 -0.068 0.000 2.610 306 L HA -0.010 4.330 4.340 0.000 0.000 0.232 306 L C 0.773 177.841 176.870 0.329 0.000 1.149 306 L CA 0.138 54.865 54.840 -0.187 0.000 0.872 306 L CB -0.439 41.377 42.059 -0.406 0.000 0.992 306 L HN 0.163 nan 8.230 nan 0.000 0.447 307 K N 0.237 120.814 120.400 0.294 0.000 2.451 307 K HA -0.014 4.306 4.320 0.000 0.000 0.280 307 K C 1.166 177.949 176.600 0.305 0.000 1.020 307 K CA -0.089 56.365 56.287 0.279 0.000 1.008 307 K CB 1.185 33.796 32.500 0.185 0.000 0.917 307 K HN -0.067 nan 8.250 nan 0.000 0.478 308 T N 1.511 116.197 114.554 0.220 0.000 2.915 308 T HA -0.133 4.217 4.350 0.000 0.000 0.269 308 T C 0.457 175.173 174.700 0.026 0.000 1.071 308 T CA 1.193 63.351 62.100 0.098 0.000 1.132 308 T CB -0.055 68.851 68.868 0.063 0.000 0.878 308 T HN 0.447 nan 8.240 nan 0.000 0.479 309 E N 1.690 121.922 120.200 0.054 0.000 2.044 309 E HA 0.193 4.543 4.350 0.000 0.000 0.282 309 E C -1.977 174.649 176.600 0.045 0.000 1.031 309 E CA -2.838 53.578 56.400 0.027 0.000 0.824 309 E CB 1.251 30.968 29.700 0.029 0.000 1.076 309 E HN 0.032 nan 8.360 nan 0.000 0.395 310 P HA -0.179 nan 4.420 nan 0.000 0.216 310 P C 0.777 178.122 177.300 0.074 0.000 1.150 310 P CA 1.707 64.837 63.100 0.050 0.000 0.843 310 P CB 0.061 31.773 31.700 0.021 0.000 0.787 311 T N -4.183 110.402 114.554 0.052 0.000 3.163 311 T HA -0.043 4.307 4.350 0.000 0.000 0.260 311 T C 1.640 176.379 174.700 0.064 0.000 1.156 311 T CA 0.708 62.843 62.100 0.057 0.000 1.072 311 T CB -0.584 68.302 68.868 0.030 0.000 0.937 311 T HN 0.232 nan 8.240 nan 0.000 0.528 312 Q N 0.092 119.935 119.800 0.072 0.000 2.396 312 Q HA 0.190 4.530 4.340 0.000 0.000 0.209 312 Q C 0.753 176.812 176.000 0.099 0.000 0.906 312 Q CA -0.102 55.748 55.803 0.077 0.000 0.927 312 Q CB 0.433 29.215 28.738 0.073 0.000 1.069 312 Q HN 0.532 nan 8.270 nan 0.000 0.523 313 R N 1.016 121.587 120.500 0.117 0.000 2.774 313 R HA 0.144 4.484 4.340 0.000 0.000 0.269 313 R C 0.457 176.833 176.300 0.127 0.000 1.068 313 R CA 0.065 56.247 56.100 0.136 0.000 1.180 313 R CB 0.267 30.665 30.300 0.162 0.000 1.077 313 R HN 0.159 nan 8.270 nan 0.000 0.513 314 M N 0.351 120.035 119.600 0.140 0.000 2.288 314 M HA 0.201 4.681 4.480 0.000 0.000 0.334 314 M C -0.094 176.297 176.300 0.151 0.000 1.150 314 M CA -0.347 55.039 55.300 0.144 0.000 1.118 314 M CB 1.623 34.322 32.600 0.165 0.000 1.501 314 M HN 0.689 nan 8.290 nan 0.000 0.462 315 T N 0.457 115.096 114.554 0.142 0.000 2.899 315 T HA 0.186 4.536 4.350 0.000 0.000 0.295 315 T C 0.951 175.752 174.700 0.169 0.000 1.033 315 T CA -0.736 61.449 62.100 0.143 0.000 1.084 315 T CB 0.919 69.859 68.868 0.120 0.000 0.979 315 T HN 0.711 nan 8.240 nan 0.000 0.532 316 I N 1.962 122.627 120.570 0.158 0.000 2.423 316 I HA -0.106 4.064 4.170 0.000 0.000 0.254 316 I C 2.313 178.536 176.117 0.176 0.000 1.151 316 I CA 1.698 63.065 61.300 0.112 0.000 1.421 316 I CB -0.888 37.109 38.000 -0.006 0.000 1.079 316 I HN 0.907 nan 8.210 nan 0.000 0.431 317 T N -0.014 114.634 114.554 0.156 0.000 2.962 317 T HA -0.107 4.243 4.350 0.000 0.000 0.270 317 T C 1.676 176.472 174.700 0.160 0.000 1.088 317 T CA 1.425 63.611 62.100 0.144 0.000 1.127 317 T CB -0.169 68.767 68.868 0.113 0.000 0.883 317 T HN 0.504 nan 8.240 nan 0.000 0.493 318 E N 0.048 120.357 120.200 0.181 0.000 2.140 318 E HA 0.096 4.446 4.350 0.000 0.000 0.191 318 E C 1.690 178.433 176.600 0.238 0.000 0.973 318 E CA 0.184 56.691 56.400 0.178 0.000 0.829 318 E CB -0.179 29.615 29.700 0.158 0.000 0.781 318 E HN 0.451 nan 8.360 nan 0.000 0.466 319 F N 1.226 121.241 119.950 0.109 0.000 2.120 319 F HA -0.282 4.245 4.527 0.000 0.000 0.300 319 F C 2.097 177.970 175.800 0.121 0.000 1.095 319 F CA 1.285 59.350 58.000 0.108 0.000 1.249 319 F CB 0.087 39.126 39.000 0.066 0.000 0.995 319 F HN 0.008 nan 8.300 nan 0.000 0.480 320 M N 0.199 120.001 119.600 0.338 0.000 2.394 320 M HA -0.110 4.370 4.480 0.000 0.000 0.264 320 M C 1.185 177.551 176.300 0.109 0.000 1.073 320 M CA 1.204 56.635 55.300 0.219 0.000 1.111 320 M CB -0.889 31.832 32.600 0.200 0.000 1.401 320 M HN 0.141 nan 8.290 nan 0.000 0.448 321 N N -1.300 117.467 118.700 0.112 0.000 2.203 321 N HA -0.022 4.718 4.740 0.000 0.000 0.207 321 N C -0.016 175.538 175.510 0.074 0.000 1.130 321 N CA 0.008 53.103 53.050 0.077 0.000 0.861 321 N CB 0.224 38.751 38.487 0.067 0.000 1.005 321 N HN 0.339 nan 8.380 nan 0.000 0.507 322 H N 2.506 121.565 119.070 -0.019 0.000 2.848 322 H HA 0.080 4.636 4.556 0.000 0.000 0.341 322 H C -1.553 173.767 175.328 -0.013 0.000 1.060 322 H CA -0.899 55.135 56.048 -0.023 0.000 1.444 322 H CB 1.645 31.364 29.762 -0.071 0.000 1.446 322 H HN -0.073 nan 8.280 nan 0.000 0.583 323 P HA -0.180 nan 4.420 nan 0.000 0.217 323 P C 1.331 178.777 177.300 0.243 0.000 1.151 323 P CA 1.482 64.632 63.100 0.084 0.000 0.849 323 P CB -0.186 31.494 31.700 -0.033 0.000 0.787 324 W N -0.622 120.898 121.300 0.367 0.000 2.519 324 W HA -0.056 4.604 4.660 0.000 0.000 0.266 324 W C 1.554 178.025 176.519 -0.081 0.000 1.253 324 W CA 0.963 58.352 57.345 0.072 0.000 1.274 324 W CB -0.054 29.371 29.460 -0.058 0.000 1.114 324 W HN -0.185 nan 8.180 nan 0.000 0.596 325 I N -0.652 119.957 120.570 0.065 0.000 2.899 325 I HA -0.091 4.079 4.170 0.000 0.000 0.257 325 I C 2.168 178.226 176.117 -0.099 0.000 1.115 325 I CA 0.885 62.102 61.300 -0.138 0.000 1.451 325 I CB -1.271 36.551 38.000 -0.297 0.000 1.251 325 I HN 0.033 nan 8.210 nan 0.000 0.456 326 M N 1.111 120.697 119.600 -0.024 0.000 2.084 326 M HA -0.198 4.282 4.480 0.000 0.000 0.259 326 M C 0.836 177.110 176.300 -0.043 0.000 1.072 326 M CA 1.909 57.200 55.300 -0.015 0.000 1.107 326 M CB -0.143 32.464 32.600 0.012 0.000 1.299 326 M HN 0.095 nan 8.290 nan 0.000 0.413 327 Q N 0.703 120.475 119.800 -0.047 0.000 3.006 327 Q HA 0.151 4.492 4.340 0.000 0.000 0.260 327 Q C 0.466 176.392 176.000 -0.123 0.000 1.356 327 Q CA -0.347 55.417 55.803 -0.066 0.000 1.070 327 Q CB 0.146 28.857 28.738 -0.045 0.000 1.507 327 Q HN 0.399 nan 8.270 nan 0.000 0.568 328 S N -0.090 115.519 115.700 -0.152 0.000 2.603 328 S HA -0.066 4.404 4.470 0.000 0.000 0.229 328 S C 1.389 175.870 174.600 -0.199 0.000 0.972 328 S CA 0.597 58.656 58.200 -0.236 0.000 0.935 328 S CB 0.231 63.298 63.200 -0.221 0.000 0.769 328 S HN 0.524 nan 8.310 nan 0.000 0.536 329 T N 2.531 117.003 114.554 -0.136 0.000 2.837 329 T HA -0.042 4.308 4.350 0.000 0.000 0.248 329 T C 1.764 176.399 174.700 -0.108 0.000 1.033 329 T CA 0.966 63.000 62.100 -0.110 0.000 1.150 329 T CB -0.199 68.624 68.868 -0.075 0.000 0.865 329 T HN 0.599 nan 8.240 nan 0.000 0.425 330 K N 1.976 122.322 120.400 -0.090 0.000 2.589 330 K HA 0.043 4.363 4.320 0.000 0.000 0.195 330 K C 0.634 177.188 176.600 -0.078 0.000 1.040 330 K CA 0.296 56.542 56.287 -0.068 0.000 0.950 330 K CB -0.425 32.047 32.500 -0.047 0.000 0.781 330 K HN 0.217 nan 8.250 nan 0.000 0.486 331 V N 3.231 123.064 119.914 -0.134 0.000 2.530 331 V HA 0.207 4.327 4.120 0.000 0.000 0.282 331 V C -2.186 173.835 176.094 -0.122 0.000 1.048 331 V CA -2.631 59.576 62.300 -0.155 0.000 0.997 331 V CB 0.844 32.445 31.823 -0.371 0.000 0.987 331 V HN 0.298 nan 8.190 nan 0.000 0.477 332 P HA 0.107 nan 4.420 nan 0.000 0.271 332 P C -0.724 176.533 177.300 -0.073 0.000 1.233 332 P CA 0.051 63.123 63.100 -0.047 0.000 0.789 332 P CB 0.439 32.134 31.700 -0.008 0.000 0.951 333 Q N -0.998 118.761 119.800 -0.069 0.000 2.186 333 Q HA 0.101 4.441 4.340 0.000 0.000 0.241 333 Q C 0.530 176.483 176.000 -0.079 0.000 0.849 333 Q CA -0.131 55.616 55.803 -0.092 0.000 1.053 333 Q CB -0.036 28.651 28.738 -0.084 0.000 1.146 333 Q HN 0.442 nan 8.270 nan 0.000 0.475 334 T N 2.058 116.578 114.554 -0.057 0.000 2.928 334 T HA 0.139 4.489 4.350 0.000 0.000 0.305 334 T C -2.411 172.255 174.700 -0.057 0.000 1.035 334 T CA -1.109 60.966 62.100 -0.041 0.000 1.145 334 T CB 0.516 69.370 68.868 -0.023 0.000 0.963 334 T HN -0.023 nan 8.240 nan 0.000 0.545 335 P HA 0.236 nan 4.420 nan 0.000 0.271 335 P C -0.750 176.565 177.300 0.025 0.000 1.216 335 P CA -0.525 62.571 63.100 -0.006 0.000 0.776 335 P CB 0.391 32.102 31.700 0.018 0.000 0.881 336 L N 3.263 124.515 121.223 0.047 0.000 2.334 336 L HA 0.263 4.603 4.340 0.000 0.000 0.272 336 L C 1.371 178.373 176.870 0.220 0.000 1.020 336 L CA -0.581 54.294 54.840 0.058 0.000 0.812 336 L CB 0.585 42.651 42.059 0.013 0.000 1.264 336 L HN 0.474 nan 8.230 nan 0.000 0.439 337 H N 0.120 119.152 119.070 -0.064 0.000 2.562 337 H HA 0.010 4.566 4.556 0.000 0.000 0.272 337 H C 1.527 176.854 175.328 -0.001 0.000 1.019 337 H CA 0.293 56.327 56.048 -0.023 0.000 1.160 337 H CB -0.576 29.172 29.762 -0.023 0.000 1.334 337 H HN 0.576 nan 8.280 nan 0.000 0.611 338 T N -0.279 114.350 114.554 0.126 0.000 2.597 338 T HA -0.223 4.127 4.350 0.000 0.000 0.267 338 T C 2.254 176.983 174.700 0.049 0.000 1.053 338 T CA 2.136 64.275 62.100 0.066 0.000 1.165 338 T CB -0.285 68.656 68.868 0.121 0.000 0.863 338 T HN 0.410 nan 8.240 nan 0.000 0.427 339 S N 0.982 116.717 115.700 0.059 0.000 2.383 339 S HA -0.040 4.430 4.470 0.000 0.000 0.227 339 S C 2.174 176.791 174.600 0.029 0.000 1.026 339 S CA 0.884 59.100 58.200 0.026 0.000 0.981 339 S CB -0.223 63.000 63.200 0.037 0.000 0.818 339 S HN 0.434 nan 8.310 nan 0.000 0.472 340 R N 0.679 121.202 120.500 0.038 0.000 2.066 340 R HA -0.009 4.331 4.340 0.000 0.000 0.232 340 R C 2.253 178.574 176.300 0.035 0.000 1.131 340 R CA 1.152 57.267 56.100 0.025 0.000 0.955 340 R CB -0.811 29.494 30.300 0.007 0.000 0.851 340 R HN 0.214 nan 8.270 nan 0.000 0.432 341 V N 1.511 121.464 119.914 0.066 0.000 2.317 341 V HA -0.225 3.895 4.120 0.000 0.000 0.251 341 V C 1.300 177.424 176.094 0.050 0.000 1.065 341 V CA 1.380 63.731 62.300 0.084 0.000 1.049 341 V CB -0.418 31.494 31.823 0.149 0.000 0.651 341 V HN 0.226 nan 8.190 nan 0.000 0.450 342 L N 1.620 122.859 121.223 0.027 0.000 3.168 342 L HA 0.022 4.362 4.340 0.000 0.000 0.253 342 L C 1.210 178.087 176.870 0.010 0.000 1.384 342 L CA 0.855 55.700 54.840 0.008 0.000 1.131 342 L CB -1.454 40.604 42.059 -0.001 0.000 1.552 342 L HN 0.515 nan 8.230 nan 0.000 0.431 343 K N -0.644 119.762 120.400 0.010 0.000 2.765 343 K HA 0.484 4.804 4.320 0.000 0.000 0.246 343 K C -0.429 176.172 176.600 0.001 0.000 1.254 343 K CA -0.258 56.032 56.287 0.005 0.000 1.219 343 K CB 0.460 32.962 32.500 0.003 0.000 1.747 343 K HN 0.120 nan 8.250 nan 0.000 0.372 344 E N 0.000 120.202 120.200 0.004 0.000 2.725 344 E HA 0.000 4.350 4.350 0.000 0.000 0.291 344 E CA 0.000 56.402 56.400 0.003 0.000 0.976 344 E CB 0.000 29.700 29.700 0.000 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440