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 2wic_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKLTVGLIG NPNSGKTTLF NQLTGARQXX XXXXXXXXXX KEGIFATTDH DATA SEQUENCE QVTLVDLPGT YSLTTISSXX XXDEQIACHY ILSGDADMLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCVVALN MLDIAEKQQV RIDIDALAAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK IALDRHQANS DLELVHYPQP LLREADLLAQ QMSAQIPPRQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG DAADKLDIAL ANLSDEIDDP ALHIADARYQ DATA SEQUENCE TIAAICDAVS NTLT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 Q N 1.430 121.107 119.800 -0.205 0.000 2.359 2 Q HA 0.655 4.995 4.340 0.002 0.000 0.275 2 Q C -0.755 175.246 176.000 0.003 0.000 1.082 2 Q CA -0.829 54.905 55.803 -0.116 0.000 0.849 2 Q CB 2.871 31.509 28.738 -0.167 0.000 1.377 2 Q HN 0.527 nan 8.270 nan 0.000 0.452 3 K N 0.811 121.243 120.400 0.052 0.000 2.143 3 K HA 0.551 4.872 4.320 0.002 0.000 0.272 3 K C -0.861 175.803 176.600 0.106 0.000 1.001 3 K CA -0.589 55.733 56.287 0.058 0.000 0.915 3 K CB 0.910 33.420 32.500 0.018 0.000 1.047 3 K HN 0.223 nan 8.250 nan 0.000 0.458 4 L N 1.465 122.709 121.223 0.034 0.000 2.436 4 L HA 0.331 4.672 4.340 0.002 0.000 0.268 4 L C -1.050 175.790 176.870 -0.050 0.000 0.974 4 L CA -0.099 54.714 54.840 -0.045 0.000 0.826 4 L CB 2.459 44.396 42.059 -0.203 0.000 1.291 4 L HN 0.531 nan 8.230 nan 0.000 0.406 5 T N 3.696 118.241 114.554 -0.016 0.000 2.749 5 T HA 0.632 4.983 4.350 0.002 0.000 0.287 5 T C -0.650 174.078 174.700 0.048 0.000 0.970 5 T CA -0.342 61.775 62.100 0.027 0.000 0.980 5 T CB 1.060 69.969 68.868 0.068 0.000 0.924 5 T HN 0.285 nan 8.240 nan 0.000 0.456 6 V N 2.888 122.841 119.914 0.065 0.000 2.448 6 V HA 0.710 4.831 4.120 0.002 0.000 0.295 6 V C 0.670 176.836 176.094 0.120 0.000 1.025 6 V CA -0.903 61.447 62.300 0.082 0.000 0.859 6 V CB 1.910 33.776 31.823 0.071 0.000 0.988 6 V HN 1.000 nan 8.190 nan 0.000 0.431 7 G N 4.270 113.150 108.800 0.132 0.000 2.332 7 G HA2 0.612 4.573 3.960 0.002 0.000 0.310 7 G HA3 0.612 4.573 3.960 0.002 0.000 0.310 7 G C -0.713 174.220 174.900 0.055 0.000 1.123 7 G CA -0.600 44.549 45.100 0.080 0.000 0.873 7 G HN 0.636 nan 8.290 nan 0.000 0.460 8 L N 2.721 123.964 121.223 0.033 0.000 2.283 8 L HA 0.457 4.797 4.340 0.002 0.000 0.287 8 L C 0.060 176.925 176.870 -0.008 0.000 1.073 8 L CA -0.288 54.571 54.840 0.031 0.000 0.822 8 L CB 0.908 43.004 42.059 0.061 0.000 1.186 8 L HN 0.403 nan 8.230 nan 0.000 0.436 9 I N 2.742 123.311 120.570 -0.001 0.000 2.545 9 I HA 0.877 5.048 4.170 0.002 0.000 0.292 9 I C -0.099 176.009 176.117 -0.016 0.000 1.040 9 I CA -0.036 61.256 61.300 -0.013 0.000 1.068 9 I CB 1.844 39.845 38.000 0.001 0.000 1.251 9 I HN 0.608 nan 8.210 nan 0.000 0.424 10 G N 4.721 113.499 108.800 -0.035 0.000 2.451 10 G HA2 0.171 4.132 3.960 0.002 0.000 0.292 10 G HA3 0.171 4.132 3.960 0.002 0.000 0.292 10 G C -1.759 173.083 174.900 -0.096 0.000 1.427 10 G CA -0.919 44.157 45.100 -0.040 0.000 0.792 10 G HN 0.528 nan 8.290 nan 0.000 0.498 11 N N 0.711 119.339 118.700 -0.120 0.000 2.381 11 N HA 0.330 5.071 4.740 0.002 0.000 0.241 11 N C -2.426 172.909 175.510 -0.292 0.000 1.279 11 N CA -0.831 52.035 53.050 -0.305 0.000 0.896 11 N CB 0.186 38.546 38.487 -0.212 0.000 1.118 11 N HN 0.152 nan 8.380 nan 0.000 0.438 12 P HA -0.007 nan 4.420 nan 0.000 0.263 12 P C -0.382 176.860 177.300 -0.098 0.000 1.175 12 P CA 0.598 63.562 63.100 -0.225 0.000 0.761 12 P CB 0.062 31.637 31.700 -0.208 0.000 0.794 13 N N -0.200 118.470 118.700 -0.051 0.000 2.780 13 N HA -0.170 4.571 4.740 0.002 0.000 0.248 13 N C 0.244 175.751 175.510 -0.005 0.000 1.102 13 N CA 0.878 53.921 53.050 -0.013 0.000 0.697 13 N CB -1.572 36.926 38.487 0.018 0.000 1.028 13 N HN 0.457 nan 8.380 nan 0.000 0.554 14 S N -1.985 113.704 115.700 -0.019 0.000 2.524 14 S HA 0.456 4.926 4.470 0.002 0.000 0.215 14 S C 1.436 176.034 174.600 -0.004 0.000 0.986 14 S CA 0.441 58.638 58.200 -0.006 0.000 0.911 14 S CB 1.201 64.393 63.200 -0.014 0.000 0.805 14 S HN 0.977 nan 8.310 nan 0.000 0.501 15 G N 1.730 110.526 108.800 -0.007 0.000 2.138 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.193 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.193 15 G C 0.632 175.534 174.900 0.003 0.000 0.998 15 G CA 0.172 45.271 45.100 -0.001 0.000 0.668 15 G HN 0.453 nan 8.290 nan 0.000 0.516 16 K N -0.252 120.145 120.400 -0.004 0.000 2.009 16 K HA -0.089 4.232 4.320 0.002 0.000 0.210 16 K C 2.534 179.161 176.600 0.045 0.000 1.049 16 K CA 1.968 58.261 56.287 0.011 0.000 0.929 16 K CB -0.359 32.131 32.500 -0.017 0.000 0.714 16 K HN 0.323 nan 8.250 nan 0.000 0.440 17 T N 0.841 115.402 114.554 0.011 0.000 2.788 17 T HA -0.113 4.238 4.350 0.002 0.000 0.268 17 T C 1.949 176.705 174.700 0.093 0.000 1.044 17 T CA 1.716 63.832 62.100 0.028 0.000 1.139 17 T CB -0.385 68.456 68.868 -0.045 0.000 0.867 17 T HN 0.290 nan 8.240 nan 0.000 0.454 18 T N 2.590 117.173 114.554 0.048 0.000 2.652 18 T HA -0.087 4.264 4.350 0.002 0.000 0.267 18 T C 1.876 176.598 174.700 0.038 0.000 1.039 18 T CA 1.026 63.148 62.100 0.038 0.000 1.153 18 T CB -0.530 68.347 68.868 0.014 0.000 0.863 18 T HN 0.118 nan 8.240 nan 0.000 0.428 19 L N 0.708 121.951 121.223 0.033 0.000 2.017 19 L HA 0.051 4.392 4.340 0.002 0.000 0.208 19 L C 2.038 178.908 176.870 -0.000 0.000 1.073 19 L CA 1.548 56.387 54.840 -0.001 0.000 0.745 19 L CB -1.101 40.959 42.059 0.000 0.000 0.894 19 L HN 0.274 nan 8.230 nan 0.000 0.432 20 F N 0.738 120.644 119.950 -0.073 0.000 2.063 20 F HA -0.358 4.170 4.527 0.001 0.000 0.298 20 F C 2.290 178.043 175.800 -0.078 0.000 1.109 20 F CA 2.279 60.238 58.000 -0.069 0.000 1.212 20 F CB -0.420 38.556 39.000 -0.041 0.000 0.973 20 F HN 0.283 nan 8.300 nan 0.000 0.480 21 N N 0.249 119.062 118.700 0.188 0.000 2.149 21 N HA -0.184 4.557 4.740 0.002 0.000 0.188 21 N C 1.823 177.288 175.510 -0.076 0.000 1.019 21 N CA 1.359 54.450 53.050 0.069 0.000 0.857 21 N CB -0.592 37.961 38.487 0.109 0.000 0.997 21 N HN 0.486 nan 8.380 nan 0.000 0.426 22 Q N 0.560 120.304 119.800 -0.093 0.000 2.050 22 Q HA -0.001 4.340 4.340 0.002 0.000 0.202 22 Q C 2.371 178.225 176.000 -0.244 0.000 0.980 22 Q CA 0.781 56.503 55.803 -0.135 0.000 0.840 22 Q CB -0.378 28.294 28.738 -0.111 0.000 0.898 22 Q HN 0.420 nan 8.270 nan 0.000 0.424 23 L N 0.443 121.436 121.223 -0.382 0.000 2.093 23 L HA -0.151 4.190 4.340 0.002 0.000 0.208 23 L C 2.487 179.010 176.870 -0.578 0.000 1.085 23 L CA 1.714 56.148 54.840 -0.678 0.000 0.755 23 L CB -0.570 40.859 42.059 -1.049 0.000 0.904 23 L HN 0.332 nan 8.230 nan 0.000 0.435 24 T N -4.193 110.084 114.554 -0.462 0.000 3.057 24 T HA 0.195 4.546 4.350 0.002 0.000 0.254 24 T C 1.393 175.998 174.700 -0.157 0.000 1.094 24 T CA 0.399 62.314 62.100 -0.309 0.000 1.088 24 T CB 0.372 68.941 68.868 -0.498 0.000 0.934 24 T HN 0.414 nan 8.240 nan 0.000 0.497 25 G N 1.745 110.458 108.800 -0.144 0.000 2.225 25 G HA2 0.014 3.975 3.960 0.002 0.000 0.264 25 G HA3 0.014 3.975 3.960 0.002 0.000 0.264 25 G C 0.250 175.129 174.900 -0.035 0.000 1.060 25 G CA -0.078 44.978 45.100 -0.073 0.000 0.833 25 G HN 1.160 nan 8.290 nan 0.000 0.498 26 A N -0.333 122.472 122.820 -0.024 0.000 2.483 26 A HA 0.577 4.898 4.320 0.002 0.000 0.238 26 A C 1.004 178.605 177.584 0.029 0.000 1.070 26 A CA 0.673 52.729 52.037 0.031 0.000 0.770 26 A CB 0.242 19.307 19.000 0.109 0.000 1.008 26 A HN 0.987 nan 8.150 nan 0.000 0.497 27 R N 1.005 121.526 120.500 0.035 0.000 2.491 27 R HA 0.422 4.763 4.340 0.002 0.000 0.283 27 R C 0.766 177.083 176.300 0.028 0.000 1.072 27 R CA 0.561 56.677 56.100 0.025 0.000 1.048 27 R CB 0.189 30.504 30.300 0.025 0.000 0.983 27 R HN 0.948 nan 8.270 nan 0.000 0.450 42 E N 1.565 121.832 120.200 0.111 0.000 2.331 42 E HA 0.414 4.765 4.350 0.002 0.000 0.272 42 E C 0.494 177.276 176.600 0.303 0.000 1.036 42 E CA -0.553 55.968 56.400 0.203 0.000 0.864 42 E CB 1.168 30.944 29.700 0.126 0.000 1.035 42 E HN 0.617 nan 8.360 nan 0.000 0.408 43 G N 1.970 111.003 108.800 0.388 0.000 2.488 43 G HA2 0.548 4.509 3.960 0.002 0.000 0.318 43 G HA3 0.548 4.509 3.960 0.002 0.000 0.318 43 G C -0.815 174.131 174.900 0.076 0.000 1.188 43 G CA -0.400 44.773 45.100 0.122 0.000 0.944 43 G HN 0.425 nan 8.290 nan 0.000 0.495 44 I N 0.666 121.266 120.570 0.051 0.000 2.607 44 I HA 0.647 4.818 4.170 0.002 0.000 0.290 44 I C -1.609 174.570 176.117 0.104 0.000 1.129 44 I CA -0.935 60.383 61.300 0.030 0.000 1.042 44 I CB 1.707 39.711 38.000 0.006 0.000 1.242 44 I HN 0.588 nan 8.210 nan 0.000 0.421 45 F N 5.741 125.652 119.950 -0.065 0.000 2.662 45 F HA 0.910 5.438 4.527 0.001 0.000 0.312 45 F C -1.022 174.763 175.800 -0.025 0.000 1.113 45 F CA -0.914 57.051 58.000 -0.059 0.000 0.951 45 F CB 1.259 40.202 39.000 -0.094 0.000 1.344 45 F HN 0.451 nan 8.300 nan 0.000 0.462 46 A N 1.347 124.216 122.820 0.082 0.000 2.305 46 A HA 0.738 5.059 4.320 0.002 0.000 0.322 46 A C -0.006 177.646 177.584 0.114 0.000 1.187 46 A CA 0.025 52.060 52.037 -0.004 0.000 0.825 46 A CB 0.589 19.604 19.000 0.024 0.000 1.164 46 A HN 1.097 nan 8.150 nan 0.000 0.498 47 T N -1.008 113.571 114.554 0.042 0.000 2.892 47 T HA 0.392 4.743 4.350 0.002 0.000 0.280 47 T C 1.286 176.030 174.700 0.072 0.000 1.004 47 T CA 0.434 62.607 62.100 0.122 0.000 0.950 47 T CB 0.147 69.101 68.868 0.144 0.000 1.309 47 T HN 0.417 nan 8.240 nan 0.000 0.592 48 T N 0.963 115.559 114.554 0.070 0.000 2.720 48 T HA -0.085 4.266 4.350 0.002 0.000 0.268 48 T C 0.925 175.625 174.700 -0.002 0.000 1.037 48 T CA 1.752 63.872 62.100 0.034 0.000 1.144 48 T CB -0.455 68.434 68.868 0.035 0.000 0.864 48 T HN 0.653 nan 8.240 nan 0.000 0.444 49 D N -0.654 119.744 120.400 -0.004 0.000 2.417 49 D HA 0.115 4.756 4.640 0.002 0.000 0.207 49 D C 0.436 176.540 176.300 -0.326 0.000 1.075 49 D CA 0.232 54.140 54.000 -0.154 0.000 0.851 49 D CB 0.302 40.979 40.800 -0.205 0.000 0.976 49 D HN 0.462 nan 8.370 nan 0.000 0.505 50 H N 0.497 119.532 119.070 -0.058 0.000 2.690 50 H HA 0.275 4.832 4.556 0.001 0.000 0.368 50 H C -0.560 174.679 175.328 -0.148 0.000 1.150 50 H CA -0.567 55.424 56.048 -0.096 0.000 1.174 50 H CB 2.142 31.838 29.762 -0.109 0.000 1.684 50 H HN -0.094 nan 8.280 nan 0.000 0.538 51 Q N 2.670 122.451 119.800 -0.032 0.000 2.337 51 Q HA 0.315 4.656 4.340 0.002 0.000 0.255 51 Q C -1.293 174.601 176.000 -0.177 0.000 0.997 51 Q CA -0.576 55.157 55.803 -0.116 0.000 0.925 51 Q CB 0.626 29.320 28.738 -0.073 0.000 1.212 51 Q HN 0.337 nan 8.270 nan 0.000 0.436 52 V N 4.344 124.010 119.914 -0.414 0.000 2.370 52 V HA 0.251 4.372 4.120 0.002 0.000 0.283 52 V C 0.014 175.906 176.094 -0.337 0.000 1.023 52 V CA -0.574 61.436 62.300 -0.483 0.000 0.857 52 V CB 1.647 32.839 31.823 -1.052 0.000 0.985 52 V HN 0.788 nan 8.190 nan 0.000 0.443 53 T N 6.757 121.229 114.554 -0.136 0.000 2.749 53 T HA 0.474 4.825 4.350 0.002 0.000 0.295 53 T C -0.404 174.319 174.700 0.038 0.000 0.936 53 T CA -0.000 62.086 62.100 -0.023 0.000 1.060 53 T CB 0.691 69.568 68.868 0.016 0.000 0.904 53 T HN 0.389 nan 8.240 nan 0.000 0.500 54 L N 5.813 127.106 121.223 0.117 0.000 2.313 54 L HA 0.649 4.990 4.340 0.002 0.000 0.283 54 L C -0.957 176.081 176.870 0.280 0.000 1.013 54 L CA -0.491 54.474 54.840 0.208 0.000 0.816 54 L CB 1.391 43.604 42.059 0.257 0.000 1.236 54 L HN 0.395 nan 8.230 nan 0.000 0.419 55 V N 3.905 123.923 119.914 0.174 0.000 2.378 55 V HA 0.320 4.441 4.120 0.002 0.000 0.288 55 V C -0.603 175.484 176.094 -0.012 0.000 1.016 55 V CA -0.733 61.586 62.300 0.031 0.000 0.840 55 V CB 1.393 33.092 31.823 -0.206 0.000 0.994 55 V HN 0.687 nan 8.190 nan 0.000 0.431 56 D N 5.294 125.640 120.400 -0.089 0.000 2.374 56 D HA 0.315 4.956 4.640 0.002 0.000 0.240 56 D C -0.265 175.912 176.300 -0.206 0.000 1.229 56 D CA 0.146 54.036 54.000 -0.182 0.000 0.895 56 D CB 0.450 40.933 40.800 -0.529 0.000 1.046 56 D HN 0.408 nan 8.370 nan 0.000 0.498 57 L N 4.594 125.718 121.223 -0.165 0.000 2.357 57 L HA 0.429 4.770 4.340 0.002 0.000 0.273 57 L C -1.815 174.983 176.870 -0.120 0.000 1.080 57 L CA -2.057 52.680 54.840 -0.171 0.000 0.803 57 L CB 1.031 42.989 42.059 -0.168 0.000 1.174 57 L HN 0.234 nan 8.230 nan 0.000 0.443 58 P HA 0.000 nan 4.420 nan 0.000 0.265 58 P C 0.002 177.256 177.300 -0.076 0.000 1.193 58 P CA -0.047 63.006 63.100 -0.078 0.000 0.765 58 P CB 0.463 32.131 31.700 -0.053 0.000 0.823 59 G N 1.580 110.324 108.800 -0.093 0.000 2.554 59 G HA2 0.416 4.377 3.960 0.002 0.000 0.238 59 G HA3 0.416 4.377 3.960 0.002 0.000 0.238 59 G C -0.525 174.285 174.900 -0.150 0.000 1.259 59 G CA 0.196 45.214 45.100 -0.137 0.000 0.843 59 G HN 0.543 nan 8.290 nan 0.000 0.582 60 T N -0.039 114.398 114.554 -0.195 0.000 2.982 60 T HA 0.354 4.705 4.350 0.002 0.000 0.321 60 T C -0.060 174.526 174.700 -0.190 0.000 1.229 60 T CA -0.569 61.449 62.100 -0.136 0.000 1.044 60 T CB 0.981 69.846 68.868 -0.006 0.000 1.184 60 T HN 0.363 nan 8.240 nan 0.000 0.477 61 Y N 2.088 122.436 120.300 0.080 0.000 2.523 61 Y HA 0.496 5.047 4.550 0.001 0.000 0.279 61 Y C 1.475 177.469 175.900 0.156 0.000 1.139 61 Y CA 0.197 58.355 58.100 0.096 0.000 1.296 61 Y CB 0.603 39.100 38.460 0.062 0.000 1.045 61 Y HN 0.556 nan 8.280 nan 0.000 0.538 62 S N -1.122 114.743 115.700 0.274 0.000 2.580 62 S HA 0.308 4.779 4.470 0.002 0.000 0.281 62 S C -0.593 174.150 174.600 0.237 0.000 1.129 62 S CA -0.704 57.682 58.200 0.310 0.000 0.862 62 S CB 0.111 63.492 63.200 0.301 0.000 1.090 62 S HN 0.124 nan 8.310 nan 0.000 0.451 63 L N 2.456 123.835 121.223 0.261 0.000 2.629 63 L HA 0.284 4.625 4.340 0.002 0.000 0.230 63 L C 0.220 177.235 176.870 0.242 0.000 1.151 63 L CA 0.197 55.185 54.840 0.246 0.000 0.924 63 L CB -0.026 42.228 42.059 0.325 0.000 1.137 63 L HN 0.543 nan 8.230 nan 0.000 0.457 64 T N 0.186 114.868 114.554 0.214 0.000 2.770 64 T HA 0.383 4.734 4.350 0.002 0.000 0.283 64 T C 0.213 175.007 174.700 0.157 0.000 0.988 64 T CA -0.384 61.805 62.100 0.150 0.000 0.957 64 T CB 1.673 70.609 68.868 0.114 0.000 0.930 64 T HN 0.132 nan 8.240 nan 0.000 0.443 65 T N 0.851 115.504 114.554 0.165 0.000 2.841 65 T HA 0.503 4.854 4.350 0.002 0.000 0.285 65 T C 1.026 175.743 174.700 0.029 0.000 0.991 65 T CA -0.996 61.182 62.100 0.130 0.000 0.966 65 T CB 0.442 69.444 68.868 0.223 0.000 0.962 65 T HN 0.578 nan 8.240 nan 0.000 0.438 66 I N 0.436 121.015 120.570 0.015 0.000 3.645 66 I HA 0.604 4.775 4.170 0.002 0.000 0.300 66 I C 0.678 176.775 176.117 -0.033 0.000 1.260 66 I CA -0.226 61.062 61.300 -0.019 0.000 1.365 66 I CB -0.245 37.752 38.000 -0.005 0.000 1.077 66 I HN 0.798 nan 8.210 nan 0.000 0.439 67 S N 0.433 116.126 115.700 -0.013 0.000 2.586 67 S HA 0.800 5.271 4.470 0.002 0.000 0.296 67 S C -0.440 174.175 174.600 0.026 0.000 1.120 67 S CA 0.072 58.266 58.200 -0.009 0.000 0.927 67 S CB 0.382 63.580 63.200 -0.003 0.000 1.114 67 S HN 0.653 nan 8.310 nan 0.000 0.453 74 E N -0.446 119.770 120.200 0.026 0.000 2.363 74 E HA 0.673 5.024 4.350 0.002 0.000 0.281 74 E C -0.212 176.423 176.600 0.059 0.000 0.953 74 E CA -0.378 56.042 56.400 0.034 0.000 0.778 74 E CB 1.626 31.331 29.700 0.008 0.000 1.220 74 E HN 0.365 nan 8.360 nan 0.000 0.431 75 Q N 1.103 120.940 119.800 0.061 0.000 2.155 75 Q HA 0.381 4.722 4.340 0.002 0.000 0.220 75 Q C 0.896 176.935 176.000 0.064 0.000 0.819 75 Q CA 0.285 56.095 55.803 0.011 0.000 1.032 75 Q CB -0.237 28.453 28.738 -0.081 0.000 1.151 75 Q HN 0.840 nan 8.270 nan 0.000 0.487 76 I N -0.175 120.445 120.570 0.083 0.000 2.179 76 I HA -0.258 3.913 4.170 0.002 0.000 0.242 76 I C 2.130 178.316 176.117 0.116 0.000 1.088 76 I CA 1.269 62.634 61.300 0.109 0.000 1.357 76 I CB -0.332 37.696 38.000 0.047 0.000 1.051 76 I HN 0.370 nan 8.210 nan 0.000 0.409 77 A N -0.212 122.642 122.820 0.056 0.000 1.883 77 A HA -0.307 4.013 4.320 0.002 0.000 0.217 77 A C 2.543 180.173 177.584 0.076 0.000 1.186 77 A CA 2.058 54.134 52.037 0.066 0.000 0.624 77 A CB -1.430 17.579 19.000 0.015 0.000 0.822 77 A HN 0.619 nan 8.150 nan 0.000 0.444 78 C N -0.925 118.366 119.300 -0.014 0.000 2.413 78 C HA -0.166 4.295 4.460 0.002 0.000 0.277 78 C C 2.639 177.534 174.990 -0.157 0.000 1.228 78 C CA 1.628 60.575 59.018 -0.118 0.000 1.731 78 C CB -1.578 26.049 27.740 -0.189 0.000 2.042 78 C HN 0.759 nan 8.230 nan 0.000 0.468 79 H N -2.320 116.752 119.070 0.004 0.000 2.387 79 H HA -0.144 4.412 4.556 0.002 0.000 0.299 79 H C 2.017 177.383 175.328 0.063 0.000 1.090 79 H CA 2.427 58.508 56.048 0.055 0.000 1.332 79 H CB -0.423 29.363 29.762 0.040 0.000 1.386 79 H HN 0.707 nan 8.280 nan 0.000 0.516 80 Y N 0.956 121.306 120.300 0.083 0.000 2.128 80 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 80 Y C 1.982 177.877 175.900 -0.008 0.000 1.154 80 Y CA 1.121 59.243 58.100 0.037 0.000 1.149 80 Y CB -0.226 38.244 38.460 0.017 0.000 0.976 80 Y HN 0.074 nan 8.280 nan 0.000 0.505 81 I N 0.545 121.119 120.570 0.008 0.000 2.151 81 I HA -0.324 3.846 4.170 0.002 0.000 0.243 81 I C 2.274 178.258 176.117 -0.221 0.000 1.080 81 I CA 1.565 62.798 61.300 -0.111 0.000 1.339 81 I CB -1.554 36.373 38.000 -0.120 0.000 1.039 81 I HN 0.346 nan 8.210 nan 0.000 0.409 82 L N 0.515 121.605 121.223 -0.222 0.000 2.552 82 L HA -0.063 4.278 4.340 0.002 0.000 0.227 82 L C 2.405 179.216 176.870 -0.098 0.000 1.146 82 L CA 0.792 55.479 54.840 -0.254 0.000 0.858 82 L CB -0.513 41.237 42.059 -0.516 0.000 0.969 82 L HN 0.315 nan 8.230 nan 0.000 0.451 83 S N -0.605 115.031 115.700 -0.108 0.000 2.489 83 S HA 0.020 4.491 4.470 0.002 0.000 0.228 83 S C 1.699 176.223 174.600 -0.126 0.000 0.995 83 S CA 0.614 58.770 58.200 -0.074 0.000 0.934 83 S CB 0.096 63.217 63.200 -0.131 0.000 0.771 83 S HN 0.513 nan 8.310 nan 0.000 0.522 84 G N 1.074 109.758 108.800 -0.193 0.000 2.159 84 G HA2 -0.257 3.703 3.960 0.002 0.000 0.256 84 G HA3 -0.257 3.703 3.960 0.002 0.000 0.256 84 G C 0.351 175.141 174.900 -0.183 0.000 0.977 84 G CA 0.441 45.446 45.100 -0.158 0.000 0.652 84 G HN 0.521 nan 8.290 nan 0.000 0.531 85 D N 0.596 120.809 120.400 -0.312 0.000 2.144 85 D HA 0.271 4.912 4.640 0.002 0.000 0.200 85 D C 1.874 178.081 176.300 -0.156 0.000 0.978 85 D CA 1.446 55.291 54.000 -0.260 0.000 0.833 85 D CB -0.192 40.377 40.800 -0.386 0.000 0.961 85 D HN 0.952 nan 8.370 nan 0.000 0.470 86 A N 0.867 123.562 122.820 -0.209 0.000 2.366 86 A HA 0.148 4.469 4.320 0.002 0.000 0.272 86 A C 0.750 178.317 177.584 -0.028 0.000 1.135 86 A CA -0.421 51.620 52.037 0.007 0.000 0.804 86 A CB 0.576 19.662 19.000 0.143 0.000 1.064 86 A HN -0.088 nan 8.150 nan 0.000 0.499 87 D N 1.208 121.602 120.400 -0.009 0.000 2.194 87 D HA 0.032 4.673 4.640 0.002 0.000 0.204 87 D C 0.467 176.750 176.300 -0.028 0.000 0.964 87 D CA 1.399 55.381 54.000 -0.030 0.000 0.846 87 D CB 0.169 40.948 40.800 -0.036 0.000 0.962 87 D HN 0.631 nan 8.370 nan 0.000 0.490 88 M N 0.168 119.765 119.600 -0.005 0.000 2.520 88 M HA 0.346 4.827 4.480 0.002 0.000 0.283 88 M C -2.040 174.282 176.300 0.036 0.000 1.237 88 M CA -0.578 54.727 55.300 0.008 0.000 0.885 88 M CB 2.558 35.157 32.600 -0.003 0.000 1.727 88 M HN -0.280 nan 8.290 nan 0.000 0.468 89 L N 3.641 124.886 121.223 0.037 0.000 2.334 89 L HA 0.611 4.952 4.340 0.002 0.000 0.273 89 L C -0.988 175.904 176.870 0.036 0.000 1.013 89 L CA -0.807 54.058 54.840 0.042 0.000 0.816 89 L CB 1.992 44.067 42.059 0.026 0.000 1.278 89 L HN 0.627 nan 8.230 nan 0.000 0.431 90 I N 2.277 122.870 120.570 0.040 0.000 2.307 90 I HA 0.172 4.343 4.170 0.002 0.000 0.289 90 I C -0.224 175.903 176.117 0.017 0.000 1.021 90 I CA -0.302 61.015 61.300 0.028 0.000 1.224 90 I CB 1.207 39.231 38.000 0.039 0.000 1.376 90 I HN 0.538 nan 8.210 nan 0.000 0.470 91 N N 6.872 125.574 118.700 0.004 0.000 2.420 91 N HA 0.202 4.943 4.740 0.002 0.000 0.249 91 N C -0.926 174.584 175.510 0.001 0.000 1.033 91 N CA -0.268 52.783 53.050 0.001 0.000 0.944 91 N CB 1.028 39.513 38.487 -0.003 0.000 1.113 91 N HN 0.254 nan 8.380 nan 0.000 0.502 92 V N 4.162 124.077 119.914 0.001 0.000 2.408 92 V HA 0.297 4.418 4.120 0.002 0.000 0.267 92 V C 0.060 176.156 176.094 0.004 0.000 1.047 92 V CA -0.587 61.714 62.300 0.001 0.000 0.937 92 V CB 0.934 32.756 31.823 -0.001 0.000 0.999 92 V HN 0.380 nan 8.190 nan 0.000 0.472 93 V N 3.976 123.895 119.914 0.008 0.000 2.540 93 V HA 0.352 4.473 4.120 0.002 0.000 0.302 93 V C -0.332 175.774 176.094 0.020 0.000 1.035 93 V CA -0.713 61.598 62.300 0.019 0.000 0.873 93 V CB 2.193 34.028 31.823 0.020 0.000 0.992 93 V HN 0.928 nan 8.190 nan 0.000 0.428 94 D N 3.975 124.393 120.400 0.030 0.000 2.352 94 D HA 0.357 4.998 4.640 0.002 0.000 0.245 94 D C 1.025 177.344 176.300 0.032 0.000 1.224 94 D CA 0.209 54.227 54.000 0.030 0.000 0.879 94 D CB 1.805 42.629 40.800 0.039 0.000 1.057 94 D HN 0.598 nan 8.370 nan 0.000 0.491 95 A N 3.190 126.023 122.820 0.023 0.000 2.024 95 A HA -0.168 4.153 4.320 0.002 0.000 0.220 95 A C 2.013 179.611 177.584 0.023 0.000 1.164 95 A CA 1.789 53.838 52.037 0.021 0.000 0.643 95 A CB -0.493 18.515 19.000 0.013 0.000 0.806 95 A HN 0.614 nan 8.150 nan 0.000 0.451 96 S N -1.274 114.441 115.700 0.024 0.000 2.562 96 S HA 0.049 4.520 4.470 0.002 0.000 0.221 96 S C 0.416 175.034 174.600 0.031 0.000 0.975 96 S CA 0.652 58.866 58.200 0.024 0.000 0.918 96 S CB -0.360 62.853 63.200 0.021 0.000 0.772 96 S HN 0.584 nan 8.310 nan 0.000 0.531 97 N N 0.453 119.177 118.700 0.041 0.000 2.646 97 N HA 0.361 5.102 4.740 0.002 0.000 0.303 97 N C 0.228 175.776 175.510 0.063 0.000 1.921 97 N CA -0.189 52.892 53.050 0.052 0.000 0.872 97 N CB 1.092 39.618 38.487 0.064 0.000 1.327 97 N HN 0.056 nan 8.380 nan 0.000 0.492 98 L N 0.861 122.115 121.223 0.053 0.000 1.989 98 L HA -0.120 4.221 4.340 0.002 0.000 0.211 98 L C 2.186 179.103 176.870 0.078 0.000 1.071 98 L CA 2.025 56.899 54.840 0.057 0.000 0.749 98 L CB -0.195 41.889 42.059 0.042 0.000 0.890 98 L HN 0.439 nan 8.230 nan 0.000 0.431 99 E N -0.804 119.443 120.200 0.078 0.000 2.077 99 E HA -0.291 4.060 4.350 0.002 0.000 0.193 99 E C 2.443 179.134 176.600 0.151 0.000 0.989 99 E CA 1.130 57.592 56.400 0.104 0.000 0.800 99 E CB -0.190 29.561 29.700 0.084 0.000 0.746 99 E HN 0.471 nan 8.360 nan 0.000 0.452 100 R N 0.316 120.894 120.500 0.131 0.000 2.081 100 R HA -0.088 4.253 4.340 0.002 0.000 0.235 100 R C 2.024 178.452 176.300 0.213 0.000 1.131 100 R CA 1.674 57.871 56.100 0.161 0.000 0.960 100 R CB -0.131 30.237 30.300 0.113 0.000 0.856 100 R HN 0.254 nan 8.270 nan 0.000 0.436 101 N N 0.337 119.138 118.700 0.169 0.000 2.270 101 N HA -0.105 4.636 4.740 0.002 0.000 0.181 101 N C 1.685 177.288 175.510 0.155 0.000 1.016 101 N CA 0.844 53.989 53.050 0.159 0.000 0.870 101 N CB 0.050 38.599 38.487 0.104 0.000 0.979 101 N HN 0.273 nan 8.380 nan 0.000 0.431 102 L N 0.124 121.434 121.223 0.145 0.000 2.362 102 L HA -0.153 4.188 4.340 0.002 0.000 0.219 102 L C 2.147 179.090 176.870 0.123 0.000 1.134 102 L CA 0.562 55.470 54.840 0.112 0.000 0.807 102 L CB -0.422 41.689 42.059 0.087 0.000 0.927 102 L HN 0.204 nan 8.230 nan 0.000 0.447 103 Y N 0.671 121.024 120.300 0.090 0.000 2.114 103 Y HA -0.331 4.220 4.550 0.001 0.000 0.284 103 Y C 2.410 178.351 175.900 0.068 0.000 1.143 103 Y CA 1.910 60.049 58.100 0.064 0.000 1.135 103 Y CB -0.075 38.444 38.460 0.098 0.000 0.980 103 Y HN 0.087 nan 8.280 nan 0.000 0.499 104 L N -0.291 121.079 121.223 0.245 0.000 2.046 104 L HA -0.197 4.144 4.340 0.002 0.000 0.208 104 L C 2.188 179.085 176.870 0.045 0.000 1.077 104 L CA 2.612 57.540 54.840 0.147 0.000 0.747 104 L CB -1.260 40.887 42.059 0.146 0.000 0.896 104 L HN 0.272 nan 8.230 nan 0.000 0.432 105 T N 0.207 114.783 114.554 0.038 0.000 2.635 105 T HA -0.254 4.097 4.350 0.002 0.000 0.267 105 T C 1.994 176.680 174.700 -0.023 0.000 1.040 105 T CA 1.992 64.095 62.100 0.006 0.000 1.156 105 T CB -0.507 68.369 68.868 0.014 0.000 0.863 105 T HN 0.322 nan 8.240 nan 0.000 0.430 106 L N 0.741 121.931 121.223 -0.055 0.000 2.081 106 L HA -0.218 4.123 4.340 0.002 0.000 0.212 106 L C 2.888 179.728 176.870 -0.049 0.000 1.080 106 L CA 1.602 56.393 54.840 -0.081 0.000 0.754 106 L CB -0.537 41.420 42.059 -0.170 0.000 0.893 106 L HN 0.457 nan 8.230 nan 0.000 0.433 107 Q N -0.483 119.286 119.800 -0.051 0.000 2.079 107 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 107 Q C 2.321 178.341 176.000 0.033 0.000 0.974 107 Q CA 1.138 57.008 55.803 0.112 0.000 0.840 107 Q CB -0.093 28.756 28.738 0.185 0.000 0.898 107 Q HN 0.520 nan 8.270 nan 0.000 0.430 108 L N 0.323 121.519 121.223 -0.046 0.000 2.046 108 L HA -0.213 4.128 4.340 0.002 0.000 0.208 108 L C 2.297 179.097 176.870 -0.117 0.000 1.077 108 L CA 1.038 55.805 54.840 -0.123 0.000 0.747 108 L CB -0.450 41.566 42.059 -0.071 0.000 0.896 108 L HN 0.242 nan 8.230 nan 0.000 0.432 109 L N -0.678 120.513 121.223 -0.054 0.000 2.109 109 L HA -0.155 4.186 4.340 0.002 0.000 0.207 109 L C 2.554 179.413 176.870 -0.017 0.000 1.086 109 L CA 1.048 55.870 54.840 -0.031 0.000 0.760 109 L CB -0.454 41.599 42.059 -0.011 0.000 0.910 109 L HN 0.273 nan 8.230 nan 0.000 0.437 110 E N -0.062 120.154 120.200 0.026 0.000 2.077 110 E HA -0.249 4.102 4.350 0.002 0.000 0.193 110 E C 2.110 178.725 176.600 0.026 0.000 0.989 110 E CA 0.904 57.379 56.400 0.126 0.000 0.800 110 E CB -0.107 29.792 29.700 0.331 0.000 0.746 110 E HN 0.210 nan 8.360 nan 0.000 0.452 111 L N -0.133 120.915 121.223 -0.292 0.000 2.131 111 L HA -0.075 4.266 4.340 0.002 0.000 0.210 111 L C 1.710 178.426 176.870 -0.256 0.000 1.092 111 L CA 2.170 56.674 54.840 -0.560 0.000 0.759 111 L CB -0.777 40.714 42.059 -0.946 0.000 0.903 111 L HN 0.367 nan 8.230 nan 0.000 0.435 112 G N -1.377 107.330 108.800 -0.156 0.000 2.176 112 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 112 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 112 G C 0.423 175.270 174.900 -0.089 0.000 0.979 112 G CA 0.245 45.292 45.100 -0.087 0.000 0.641 112 G HN 0.324 nan 8.290 nan 0.000 0.530 113 I N 2.643 123.137 120.570 -0.127 0.000 2.683 113 I HA 0.254 4.425 4.170 0.002 0.000 0.286 113 I C -1.561 174.532 176.117 -0.041 0.000 1.175 113 I CA -1.491 59.751 61.300 -0.098 0.000 1.429 113 I CB 0.396 38.322 38.000 -0.124 0.000 1.371 113 I HN -0.103 nan 8.210 nan 0.000 0.569 114 P HA -0.004 nan 4.420 nan 0.000 0.261 114 P C -0.882 176.473 177.300 0.092 0.000 1.183 114 P CA -0.021 63.099 63.100 0.033 0.000 0.761 114 P CB 0.210 31.889 31.700 -0.036 0.000 0.785 115 C N 1.518 120.918 119.300 0.166 0.000 3.241 115 C HA 0.787 5.248 4.460 0.002 0.000 0.312 115 C C -0.806 174.174 174.990 -0.017 0.000 1.350 115 C CA -0.863 58.198 59.018 0.073 0.000 1.415 115 C CB 1.170 28.919 27.740 0.016 0.000 1.770 115 C HN 0.313 nan 8.230 nan 0.000 0.466 116 V N 1.676 121.566 119.914 -0.040 0.000 2.656 116 V HA 0.548 4.668 4.120 0.002 0.000 0.307 116 V C -0.275 175.785 176.094 -0.057 0.000 1.051 116 V CA -0.414 61.825 62.300 -0.101 0.000 0.893 116 V CB 1.865 33.650 31.823 -0.064 0.000 0.999 116 V HN 0.878 nan 8.190 nan 0.000 0.426 117 V N 4.107 123.982 119.914 -0.066 0.000 2.432 117 V HA 0.527 4.648 4.120 0.002 0.000 0.271 117 V C 0.678 176.754 176.094 -0.029 0.000 1.046 117 V CA -0.214 62.064 62.300 -0.036 0.000 0.945 117 V CB 1.352 33.156 31.823 -0.032 0.000 0.992 117 V HN 0.985 nan 8.190 nan 0.000 0.471 118 A N 6.291 129.102 122.820 -0.016 0.000 2.366 118 A HA 0.600 4.921 4.320 0.002 0.000 0.322 118 A C -0.518 177.061 177.584 -0.009 0.000 1.397 118 A CA -0.389 51.640 52.037 -0.014 0.000 0.984 118 A CB 0.122 19.116 19.000 -0.010 0.000 1.149 118 A HN 0.765 nan 8.150 nan 0.000 0.540 119 L N 3.964 125.181 121.223 -0.009 0.000 2.334 119 L HA 0.241 4.582 4.340 0.002 0.000 0.286 119 L C 0.277 177.146 176.870 -0.003 0.000 1.108 119 L CA 0.193 55.031 54.840 -0.003 0.000 0.875 119 L CB -0.332 41.725 42.059 -0.004 0.000 1.246 119 L HN 0.811 nan 8.230 nan 0.000 0.439 120 N N 3.499 122.200 118.700 0.000 0.000 2.478 120 N HA 0.337 5.078 4.740 0.002 0.000 0.275 120 N C 0.224 175.736 175.510 0.004 0.000 1.221 120 N CA -0.512 52.538 53.050 -0.000 0.000 0.979 120 N CB 1.015 39.502 38.487 -0.000 0.000 1.202 120 N HN 0.663 nan 8.380 nan 0.000 0.564 121 M N 0.713 120.315 119.600 0.003 0.000 2.576 121 M HA -0.232 4.249 4.480 0.002 0.000 0.200 121 M C 0.440 176.744 176.300 0.006 0.000 0.487 121 M CA 0.189 55.492 55.300 0.005 0.000 0.553 121 M CB -1.412 31.194 32.600 0.010 0.000 2.042 121 M HN 0.582 nan 8.290 nan 0.000 0.758 122 L N 0.565 121.790 121.223 0.003 0.000 2.291 122 L HA -0.168 4.173 4.340 0.002 0.000 0.214 122 L C 2.438 179.310 176.870 0.002 0.000 1.120 122 L CA 1.554 56.396 54.840 0.003 0.000 0.799 122 L CB -0.361 41.698 42.059 0.000 0.000 0.925 122 L HN 0.561 nan 8.230 nan 0.000 0.446 123 D N 0.590 120.990 120.400 0.001 0.000 2.117 123 D HA -0.237 4.403 4.640 0.002 0.000 0.197 123 D C 2.028 178.330 176.300 0.003 0.000 0.987 123 D CA 1.449 55.450 54.000 0.001 0.000 0.829 123 D CB -0.387 40.413 40.800 0.000 0.000 0.961 123 D HN 0.373 nan 8.370 nan 0.000 0.460 124 I N 1.372 121.945 120.570 0.005 0.000 2.252 124 I HA -0.199 3.972 4.170 0.002 0.000 0.245 124 I C 2.907 179.029 176.117 0.008 0.000 1.102 124 I CA 1.060 62.364 61.300 0.007 0.000 1.385 124 I CB -0.448 37.557 38.000 0.010 0.000 1.064 124 I HN 0.018 nan 8.210 nan 0.000 0.414 125 A N 0.829 123.654 122.820 0.009 0.000 1.865 125 A HA -0.308 4.013 4.320 0.002 0.000 0.217 125 A C 2.231 179.819 177.584 0.007 0.000 1.191 125 A CA 2.321 54.363 52.037 0.009 0.000 0.623 125 A CB -0.732 18.274 19.000 0.010 0.000 0.826 125 A HN 0.432 nan 8.150 nan 0.000 0.444 126 E N -0.208 119.995 120.200 0.005 0.000 2.070 126 E HA -0.234 4.117 4.350 0.002 0.000 0.197 126 E C 1.895 178.497 176.600 0.003 0.000 1.004 126 E CA 1.956 58.358 56.400 0.003 0.000 0.805 126 E CB -0.165 29.536 29.700 0.002 0.000 0.744 126 E HN 0.435 nan 8.360 nan 0.000 0.451 127 K N 0.385 120.787 120.400 0.004 0.000 2.097 127 K HA -0.109 4.212 4.320 0.002 0.000 0.206 127 K C 1.723 178.326 176.600 0.004 0.000 1.049 127 K CA 1.643 57.932 56.287 0.003 0.000 0.933 127 K CB -0.078 32.424 32.500 0.004 0.000 0.717 127 K HN 0.370 nan 8.250 nan 0.000 0.442 128 Q N 0.599 120.402 119.800 0.005 0.000 2.282 128 Q HA 0.051 4.392 4.340 0.002 0.000 0.205 128 Q C -0.580 175.423 176.000 0.005 0.000 0.915 128 Q CA 0.093 55.900 55.803 0.005 0.000 0.949 128 Q CB 0.173 28.915 28.738 0.007 0.000 1.035 128 Q HN 0.287 nan 8.270 nan 0.000 0.484 129 Q N -0.621 119.181 119.800 0.004 0.000 2.494 129 Q HA -0.140 4.201 4.340 0.002 0.000 0.272 129 Q C -0.778 175.224 176.000 0.004 0.000 1.145 129 Q CA 0.504 56.309 55.803 0.004 0.000 0.943 129 Q CB -1.909 26.831 28.738 0.003 0.000 1.338 129 Q HN 0.243 nan 8.270 nan 0.000 0.492 130 V N 1.262 121.179 119.914 0.006 0.000 2.498 130 V HA 0.281 4.402 4.120 0.002 0.000 0.279 130 V C 0.628 176.726 176.094 0.006 0.000 1.048 130 V CA 0.068 62.372 62.300 0.007 0.000 0.967 130 V CB 1.318 33.147 31.823 0.010 0.000 0.988 130 V HN 0.169 nan 8.190 nan 0.000 0.473 131 R N 5.672 126.175 120.500 0.006 0.000 2.437 131 R HA 0.722 5.063 4.340 0.002 0.000 0.310 131 R C -1.258 175.045 176.300 0.005 0.000 0.955 131 R CA -0.576 55.527 56.100 0.004 0.000 0.851 131 R CB 1.949 32.251 30.300 0.003 0.000 1.161 131 R HN 0.572 nan 8.270 nan 0.000 0.446 132 I N 1.608 122.180 120.570 0.004 0.000 2.466 132 I HA 0.119 4.290 4.170 0.002 0.000 0.289 132 I C -0.537 175.581 176.117 0.002 0.000 1.026 132 I CA -0.884 60.419 61.300 0.004 0.000 1.078 132 I CB 2.213 40.216 38.000 0.006 0.000 1.249 132 I HN 0.477 nan 8.210 nan 0.000 0.429 133 D N 7.031 127.432 120.400 0.001 0.000 2.374 133 D HA 0.116 4.757 4.640 0.002 0.000 0.240 133 D C 1.127 177.425 176.300 -0.003 0.000 1.229 133 D CA -0.176 53.823 54.000 -0.001 0.000 0.895 133 D CB 0.829 41.629 40.800 -0.001 0.000 1.046 133 D HN 0.265 nan 8.370 nan 0.000 0.498 134 I N 3.303 123.871 120.570 -0.004 0.000 2.118 134 I HA -0.255 3.916 4.170 0.002 0.000 0.241 134 I C 1.594 177.704 176.117 -0.010 0.000 1.070 134 I CA 1.237 62.532 61.300 -0.007 0.000 1.327 134 I CB -0.736 37.259 38.000 -0.009 0.000 1.034 134 I HN 0.400 nan 8.210 nan 0.000 0.405 135 D N 0.518 120.912 120.400 -0.009 0.000 2.234 135 D HA 0.009 4.650 4.640 0.002 0.000 0.205 135 D C 2.261 178.556 176.300 -0.009 0.000 0.962 135 D CA 1.181 55.175 54.000 -0.010 0.000 0.855 135 D CB -0.050 40.745 40.800 -0.007 0.000 0.951 135 D HN 0.287 nan 8.370 nan 0.000 0.500 136 A N 0.823 123.639 122.820 -0.006 0.000 1.902 136 A HA -0.145 4.176 4.320 0.002 0.000 0.217 136 A C 2.107 179.687 177.584 -0.007 0.000 1.181 136 A CA 0.983 53.017 52.037 -0.005 0.000 0.623 136 A CB -0.728 18.270 19.000 -0.004 0.000 0.818 136 A HN 0.250 nan 8.150 nan 0.000 0.443 137 L N -0.121 121.098 121.223 -0.007 0.000 2.012 137 L HA -0.094 4.247 4.340 0.002 0.000 0.210 137 L C 2.686 179.548 176.870 -0.013 0.000 1.073 137 L CA 2.297 57.133 54.840 -0.007 0.000 0.748 137 L CB -0.860 41.196 42.059 -0.005 0.000 0.891 137 L HN 0.351 nan 8.230 nan 0.000 0.431 138 A N -0.574 122.235 122.820 -0.019 0.000 1.940 138 A HA -0.148 4.173 4.320 0.002 0.000 0.219 138 A C 2.419 179.991 177.584 -0.020 0.000 1.176 138 A CA 2.005 54.025 52.037 -0.028 0.000 0.631 138 A CB -1.151 17.828 19.000 -0.035 0.000 0.814 138 A HN 0.598 nan 8.150 nan 0.000 0.446 139 A N -0.873 121.940 122.820 -0.012 0.000 1.929 139 A HA -0.057 4.264 4.320 0.002 0.000 0.216 139 A C 2.207 179.788 177.584 -0.006 0.000 1.176 139 A CA 1.054 53.087 52.037 -0.007 0.000 0.628 139 A CB -0.363 18.635 19.000 -0.004 0.000 0.816 139 A HN 0.410 nan 8.150 nan 0.000 0.444 140 R N -0.312 120.183 120.500 -0.008 0.000 2.092 140 R HA -0.005 4.336 4.340 0.002 0.000 0.231 140 R C 1.851 178.146 176.300 -0.008 0.000 1.119 140 R CA 1.154 57.249 56.100 -0.008 0.000 0.970 140 R CB -0.614 29.681 30.300 -0.008 0.000 0.864 140 R HN 0.562 nan 8.270 nan 0.000 0.440 141 L N -0.856 120.361 121.223 -0.010 0.000 2.270 141 L HA 0.115 4.456 4.340 0.002 0.000 0.210 141 L C 1.270 178.137 176.870 -0.005 0.000 1.104 141 L CA 0.742 55.575 54.840 -0.011 0.000 0.804 141 L CB -0.258 41.790 42.059 -0.018 0.000 0.937 141 L HN 0.376 nan 8.230 nan 0.000 0.450 142 G N 0.488 109.286 108.800 -0.003 0.000 2.160 142 G HA2 -0.274 3.687 3.960 0.002 0.000 0.244 142 G HA3 -0.274 3.687 3.960 0.002 0.000 0.244 142 G C 0.078 174.988 174.900 0.016 0.000 1.022 142 G CA 0.103 45.211 45.100 0.013 0.000 0.741 142 G HN 0.508 nan 8.290 nan 0.000 0.508 143 C N -3.264 116.009 119.300 -0.045 0.000 3.241 143 C HA 0.887 5.348 4.460 0.002 0.000 0.312 143 C C -2.543 172.323 174.990 -0.207 0.000 1.350 143 C CA -2.222 56.694 59.018 -0.171 0.000 1.415 143 C CB 1.446 29.096 27.740 -0.150 0.000 1.770 143 C HN 0.168 nan 8.230 nan 0.000 0.466 144 P HA 0.345 nan 4.420 nan 0.000 0.269 144 P C -0.857 176.365 177.300 -0.129 0.000 1.209 144 P CA -0.002 62.979 63.100 -0.199 0.000 0.776 144 P CB 0.498 32.059 31.700 -0.232 0.000 0.876 145 V N 4.770 124.637 119.914 -0.077 0.000 2.444 145 V HA 0.330 4.451 4.120 0.002 0.000 0.294 145 V C -0.174 175.897 176.094 -0.038 0.000 1.022 145 V CA -0.466 61.803 62.300 -0.051 0.000 0.850 145 V CB 1.488 33.291 31.823 -0.034 0.000 0.992 145 V HN 0.359 nan 8.190 nan 0.000 0.426 146 I N 7.364 127.914 120.570 -0.033 0.000 2.355 146 I HA 0.411 4.582 4.170 0.002 0.000 0.288 146 I C -2.411 173.695 176.117 -0.018 0.000 0.999 146 I CA -2.580 58.706 61.300 -0.024 0.000 1.163 146 I CB 1.919 39.906 38.000 -0.023 0.000 1.316 146 I HN 0.372 nan 8.210 nan 0.000 0.454 147 P HA 0.426 nan 4.420 nan 0.000 0.281 147 P C -0.942 176.350 177.300 -0.012 0.000 1.252 147 P CA -0.198 62.896 63.100 -0.011 0.000 0.778 147 P CB 1.509 33.204 31.700 -0.009 0.000 0.895 148 L N 2.615 123.831 121.223 -0.012 0.000 2.371 148 L HA 0.559 4.900 4.340 0.002 0.000 0.262 148 L C -0.425 176.438 176.870 -0.011 0.000 1.006 148 L CA -1.322 53.509 54.840 -0.015 0.000 0.818 148 L CB 2.623 44.671 42.059 -0.018 0.000 1.354 148 L HN 0.030 nan 8.230 nan 0.000 0.415 149 V N 0.723 120.629 119.914 -0.013 0.000 2.327 149 V HA 0.156 4.277 4.120 0.002 0.000 0.272 149 V C 0.683 176.768 176.094 -0.015 0.000 1.019 149 V CA -0.140 62.153 62.300 -0.011 0.000 0.814 149 V CB 1.057 32.875 31.823 -0.008 0.000 1.040 149 V HN 0.891 nan 8.190 nan 0.000 0.440 150 S N 2.486 118.177 115.700 -0.015 0.000 2.399 150 S HA -0.160 4.311 4.470 0.002 0.000 0.231 150 S C 2.183 176.772 174.600 -0.018 0.000 1.022 150 S CA 1.997 60.185 58.200 -0.020 0.000 0.983 150 S CB -0.031 63.159 63.200 -0.016 0.000 0.803 150 S HN 0.977 nan 8.310 nan 0.000 0.480 151 T N 0.714 115.261 114.554 -0.011 0.000 2.915 151 T HA 0.008 4.359 4.350 0.002 0.000 0.269 151 T C 1.481 176.173 174.700 -0.012 0.000 1.071 151 T CA 0.708 62.803 62.100 -0.009 0.000 1.132 151 T CB -0.208 68.657 68.868 -0.005 0.000 0.878 151 T HN 0.344 nan 8.240 nan 0.000 0.479 152 R N 0.665 121.157 120.500 -0.014 0.000 2.334 152 R HA 0.363 4.704 4.340 0.002 0.000 0.216 152 R C 1.763 178.050 176.300 -0.020 0.000 0.905 152 R CA 0.314 56.405 56.100 -0.015 0.000 1.064 152 R CB 0.161 30.454 30.300 -0.011 0.000 1.046 152 R HN 0.517 nan 8.270 nan 0.000 0.508 153 G N 2.123 110.906 108.800 -0.027 0.000 2.168 153 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 153 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 153 G C -0.063 174.817 174.900 -0.033 0.000 0.997 153 G CA 0.021 45.099 45.100 -0.037 0.000 0.708 153 G HN 0.105 nan 8.290 nan 0.000 0.520 154 R N -0.125 120.360 120.500 -0.026 0.000 2.298 154 R HA 0.502 4.843 4.340 0.002 0.000 0.310 154 R C 1.341 177.627 176.300 -0.023 0.000 1.068 154 R CA 0.649 56.736 56.100 -0.021 0.000 0.957 154 R CB 0.714 31.005 30.300 -0.015 0.000 1.003 154 R HN 1.285 nan 8.270 nan 0.000 0.454 155 G N 2.772 111.559 108.800 -0.022 0.000 2.176 155 G HA2 -0.232 3.729 3.960 0.002 0.000 0.232 155 G HA3 -0.232 3.729 3.960 0.002 0.000 0.232 155 G C 0.896 175.779 174.900 -0.029 0.000 0.986 155 G CA -0.126 44.961 45.100 -0.022 0.000 0.643 155 G HN 0.501 nan 8.290 nan 0.000 0.522 156 I N 1.134 121.679 120.570 -0.041 0.000 2.252 156 I HA -0.045 4.126 4.170 0.002 0.000 0.245 156 I C 2.549 178.640 176.117 -0.043 0.000 1.102 156 I CA 1.779 63.041 61.300 -0.062 0.000 1.385 156 I CB -0.868 37.077 38.000 -0.092 0.000 1.064 156 I HN 0.178 nan 8.210 nan 0.000 0.414 157 E N 1.091 121.275 120.200 -0.027 0.000 2.085 157 E HA -0.160 4.191 4.350 0.002 0.000 0.194 157 E C 2.319 178.923 176.600 0.006 0.000 0.994 157 E CA 1.493 57.890 56.400 -0.005 0.000 0.801 157 E CB -0.260 29.439 29.700 -0.002 0.000 0.743 157 E HN 0.461 nan 8.360 nan 0.000 0.453 158 A N 1.074 123.894 122.820 -0.000 0.000 1.930 158 A HA -0.136 4.185 4.320 0.002 0.000 0.217 158 A C 2.227 179.816 177.584 0.008 0.000 1.175 158 A CA 1.157 53.196 52.037 0.004 0.000 0.627 158 A CB -0.507 18.492 19.000 -0.003 0.000 0.815 158 A HN 0.251 nan 8.150 nan 0.000 0.443 159 L N 0.028 121.251 121.223 0.000 0.000 2.046 159 L HA -0.143 4.198 4.340 0.002 0.000 0.208 159 L C 2.140 179.034 176.870 0.041 0.000 1.077 159 L CA 2.255 57.099 54.840 0.007 0.000 0.747 159 L CB -0.560 41.491 42.059 -0.014 0.000 0.896 159 L HN 0.343 nan 8.230 nan 0.000 0.432 160 K N -0.661 119.772 120.400 0.055 0.000 2.097 160 K HA -0.137 4.184 4.320 0.002 0.000 0.206 160 K C 1.989 178.648 176.600 0.097 0.000 1.049 160 K CA 1.343 57.700 56.287 0.117 0.000 0.933 160 K CB -0.260 32.315 32.500 0.127 0.000 0.717 160 K HN 0.270 nan 8.250 nan 0.000 0.442 161 I N 1.324 121.933 120.570 0.066 0.000 2.226 161 I HA -0.211 3.959 4.170 0.002 0.000 0.245 161 I C 2.453 178.607 176.117 0.061 0.000 1.100 161 I CA 1.236 62.572 61.300 0.060 0.000 1.374 161 I CB -1.507 36.517 38.000 0.041 0.000 1.057 161 I HN 0.088 nan 8.210 nan 0.000 0.413 162 A N 0.663 123.512 122.820 0.048 0.000 1.930 162 A HA -0.113 4.208 4.320 0.002 0.000 0.217 162 A C 2.394 180.019 177.584 0.067 0.000 1.175 162 A CA 1.039 53.103 52.037 0.045 0.000 0.627 162 A CB -0.746 18.260 19.000 0.009 0.000 0.815 162 A HN 0.404 nan 8.150 nan 0.000 0.443 163 L N -0.493 120.765 121.223 0.058 0.000 2.083 163 L HA -0.184 4.157 4.340 0.002 0.000 0.209 163 L C 1.802 178.665 176.870 -0.013 0.000 1.083 163 L CA 1.336 56.190 54.840 0.022 0.000 0.752 163 L CB -0.603 41.472 42.059 0.027 0.000 0.899 163 L HN 0.275 nan 8.230 nan 0.000 0.433 164 D N -0.194 120.253 120.400 0.079 0.000 2.224 164 D HA -0.091 4.550 4.640 0.002 0.000 0.205 164 D C 2.319 178.703 176.300 0.140 0.000 0.965 164 D CA 0.983 55.091 54.000 0.181 0.000 0.852 164 D CB 0.075 40.985 40.800 0.183 0.000 0.947 164 D HN 0.276 nan 8.370 nan 0.000 0.494 165 R N -0.892 119.670 120.500 0.103 0.000 2.206 165 R HA 0.057 4.398 4.340 0.002 0.000 0.198 165 R C 0.511 176.878 176.300 0.112 0.000 0.986 165 R CA -0.140 56.017 56.100 0.095 0.000 1.029 165 R CB 0.099 30.448 30.300 0.081 0.000 0.966 165 R HN 0.142 nan 8.270 nan 0.000 0.487 166 H N 1.382 120.456 119.070 0.007 0.000 2.767 166 H HA 0.071 4.627 4.556 0.001 0.000 0.316 166 H C 0.719 176.041 175.328 -0.010 0.000 1.059 166 H CA 0.411 56.456 56.048 -0.004 0.000 1.461 166 H CB 0.834 30.589 29.762 -0.011 0.000 1.475 166 H HN -0.008 nan 8.280 nan 0.000 0.531 167 Q N 3.455 122.990 119.800 -0.441 0.000 2.548 167 Q HA 0.362 4.703 4.340 0.002 0.000 0.230 167 Q C -0.174 175.560 176.000 -0.443 0.000 0.899 167 Q CA 0.595 56.202 55.803 -0.328 0.000 0.936 167 Q CB 0.791 29.428 28.738 -0.168 0.000 1.114 167 Q HN 0.592 nan 8.270 nan 0.000 0.606 168 A N 1.479 123.954 122.820 -0.575 0.000 2.488 168 A HA 0.524 4.845 4.320 0.002 0.000 0.298 168 A C -0.967 176.478 177.584 -0.232 0.000 1.044 168 A CA -0.803 51.032 52.037 -0.336 0.000 0.693 168 A CB 1.024 19.935 19.000 -0.149 0.000 1.272 168 A HN 0.021 nan 8.150 nan 0.000 0.402 169 N N 0.975 119.676 118.700 0.001 0.000 2.416 169 N HA 0.204 4.945 4.740 0.002 0.000 0.246 169 N C 0.301 175.858 175.510 0.078 0.000 1.260 169 N CA 0.236 53.386 53.050 0.165 0.000 0.897 169 N CB 0.460 39.019 38.487 0.120 0.000 1.110 169 N HN 0.568 nan 8.380 nan 0.000 0.439 170 S N 0.320 116.072 115.700 0.086 0.000 2.562 170 S HA -0.035 4.436 4.470 0.002 0.000 0.281 170 S C 0.285 174.904 174.600 0.031 0.000 1.333 170 S CA -0.389 57.839 58.200 0.047 0.000 1.052 170 S CB 0.418 63.643 63.200 0.042 0.000 0.884 170 S HN 0.409 nan 8.310 nan 0.000 0.506 171 D N 2.768 123.181 120.400 0.022 0.000 2.608 171 D HA 0.220 4.861 4.640 0.002 0.000 0.224 171 D C -0.553 175.761 176.300 0.023 0.000 1.123 171 D CA -0.042 53.970 54.000 0.021 0.000 1.030 171 D CB -0.617 40.193 40.800 0.016 0.000 1.093 171 D HN 0.334 nan 8.370 nan 0.000 0.497 172 L N 1.818 123.055 121.223 0.024 0.000 2.343 172 L HA 0.317 4.657 4.340 0.002 0.000 0.275 172 L C 1.000 177.888 176.870 0.029 0.000 1.056 172 L CA -0.968 53.885 54.840 0.021 0.000 0.804 172 L CB 1.261 43.329 42.059 0.014 0.000 1.203 172 L HN 0.236 nan 8.230 nan 0.000 0.440 173 E N 3.074 123.292 120.200 0.030 0.000 2.104 173 E HA 0.125 4.476 4.350 0.002 0.000 0.278 173 E C -0.008 176.604 176.600 0.019 0.000 1.127 173 E CA -0.227 56.198 56.400 0.042 0.000 0.897 173 E CB 0.829 30.561 29.700 0.054 0.000 1.043 173 E HN 0.590 nan 8.360 nan 0.000 0.410 174 L N 3.113 124.345 121.223 0.014 0.000 2.116 174 L HA 0.079 4.420 4.340 0.002 0.000 0.200 174 L C 0.695 177.528 176.870 -0.062 0.000 1.084 174 L CA 0.368 55.197 54.840 -0.018 0.000 0.766 174 L CB 0.192 42.243 42.059 -0.013 0.000 0.930 174 L HN 0.400 nan 8.230 nan 0.000 0.453 175 V N -0.901 118.935 119.914 -0.130 0.000 2.539 175 V HA 0.115 4.236 4.120 0.002 0.000 0.292 175 V C -0.657 175.233 176.094 -0.340 0.000 1.045 175 V CA -0.562 61.539 62.300 -0.332 0.000 0.945 175 V CB 1.211 32.643 31.823 -0.651 0.000 0.993 175 V HN 0.213 nan 8.190 nan 0.000 0.464 176 H N 4.061 122.901 119.070 -0.384 0.000 2.741 176 H HA 0.438 4.994 4.556 0.001 0.000 0.261 176 H C -1.126 174.089 175.328 -0.188 0.000 1.365 176 H CA -0.536 55.395 56.048 -0.194 0.000 1.266 176 H CB -0.269 29.429 29.762 -0.106 0.000 1.485 176 H HN 0.506 nan 8.280 nan 0.000 0.529 177 Y N 4.079 124.299 120.300 -0.133 0.000 2.310 177 Y HA 0.279 4.829 4.550 0.001 0.000 0.326 177 Y C -1.687 174.090 175.900 -0.204 0.000 1.151 177 Y CA -2.749 55.277 58.100 -0.122 0.000 1.195 177 Y CB 0.479 38.903 38.460 -0.060 0.000 1.210 177 Y HN 0.623 nan 8.280 nan 0.000 0.483 178 P HA -0.092 nan 4.420 nan 0.000 0.261 178 P C 0.453 177.754 177.300 0.001 0.000 1.173 178 P CA 0.184 63.277 63.100 -0.011 0.000 0.760 178 P CB 0.760 32.497 31.700 0.062 0.000 0.783 179 Q N 6.690 126.476 119.800 -0.023 0.000 2.152 179 Q HA -0.177 4.163 4.340 0.002 0.000 0.206 179 Q C -0.883 175.112 176.000 -0.008 0.000 0.985 179 Q CA 2.537 58.336 55.803 -0.008 0.000 0.863 179 Q CB -1.883 26.852 28.738 -0.005 0.000 0.904 179 Q HN 0.388 nan 8.270 nan 0.000 0.422 180 P HA -0.144 nan 4.420 nan 0.000 0.216 180 P C 0.987 178.267 177.300 -0.034 0.000 1.150 180 P CA 1.179 64.266 63.100 -0.020 0.000 0.837 180 P CB -0.117 31.570 31.700 -0.022 0.000 0.786 181 L N -1.645 119.557 121.223 -0.034 0.000 2.046 181 L HA -0.159 4.182 4.340 0.002 0.000 0.208 181 L C 2.423 179.230 176.870 -0.105 0.000 1.077 181 L CA 1.331 56.128 54.840 -0.072 0.000 0.747 181 L CB -0.891 41.130 42.059 -0.063 0.000 0.896 181 L HN -0.047 nan 8.230 nan 0.000 0.432 182 L N -0.965 120.215 121.223 -0.072 0.000 2.109 182 L HA -0.155 4.186 4.340 0.002 0.000 0.207 182 L C 2.812 179.655 176.870 -0.045 0.000 1.086 182 L CA 0.760 55.561 54.840 -0.066 0.000 0.760 182 L CB -0.598 41.455 42.059 -0.010 0.000 0.910 182 L HN 0.265 nan 8.230 nan 0.000 0.437 183 R N 0.706 121.187 120.500 -0.031 0.000 2.097 183 R HA -0.200 4.141 4.340 0.002 0.000 0.236 183 R C 2.058 178.339 176.300 -0.033 0.000 1.135 183 R CA 1.897 57.983 56.100 -0.024 0.000 0.934 183 R CB -0.148 30.140 30.300 -0.020 0.000 0.846 183 R HN 0.328 nan 8.270 nan 0.000 0.431 184 E N 0.078 120.252 120.200 -0.044 0.000 2.208 184 E HA -0.095 4.256 4.350 0.002 0.000 0.193 184 E C 1.846 178.410 176.600 -0.059 0.000 0.988 184 E CA 1.008 57.379 56.400 -0.048 0.000 0.828 184 E CB -0.183 29.486 29.700 -0.053 0.000 0.763 184 E HN 0.475 nan 8.360 nan 0.000 0.478 185 A N 1.790 124.562 122.820 -0.080 0.000 1.898 185 A HA -0.177 4.144 4.320 0.002 0.000 0.216 185 A C 1.860 179.411 177.584 -0.055 0.000 1.181 185 A CA 1.548 53.530 52.037 -0.091 0.000 0.620 185 A CB -0.238 18.675 19.000 -0.145 0.000 0.819 185 A HN 0.055 nan 8.150 nan 0.000 0.442 186 D N -0.147 120.229 120.400 -0.040 0.000 2.183 186 D HA -0.037 4.604 4.640 0.002 0.000 0.203 186 D C 1.986 178.279 176.300 -0.012 0.000 0.969 186 D CA 0.625 54.614 54.000 -0.018 0.000 0.842 186 D CB -0.143 40.651 40.800 -0.010 0.000 0.957 186 D HN 0.418 nan 8.370 nan 0.000 0.484 187 L N 0.534 121.747 121.223 -0.017 0.000 2.042 187 L HA -0.177 4.164 4.340 0.002 0.000 0.210 187 L C 2.561 179.426 176.870 -0.009 0.000 1.076 187 L CA 0.846 55.679 54.840 -0.012 0.000 0.749 187 L CB -0.363 41.687 42.059 -0.015 0.000 0.893 187 L HN 0.051 nan 8.230 nan 0.000 0.432 188 L N -0.513 120.701 121.223 -0.015 0.000 2.056 188 L HA -0.150 4.191 4.340 0.002 0.000 0.207 188 L C 2.783 179.655 176.870 0.004 0.000 1.078 188 L CA 1.010 55.844 54.840 -0.009 0.000 0.749 188 L CB -0.749 41.298 42.059 -0.020 0.000 0.901 188 L HN 0.213 nan 8.230 nan 0.000 0.433 189 A N -0.840 121.982 122.820 0.003 0.000 2.131 189 A HA -0.201 4.120 4.320 0.002 0.000 0.220 189 A C 2.226 179.820 177.584 0.017 0.000 1.158 189 A CA 1.309 53.356 52.037 0.017 0.000 0.665 189 A CB -0.248 18.762 19.000 0.017 0.000 0.795 189 A HN 0.394 nan 8.150 nan 0.000 0.460 190 Q N -1.028 118.778 119.800 0.010 0.000 2.165 190 Q HA -0.043 4.298 4.340 0.002 0.000 0.197 190 Q C 2.104 178.111 176.000 0.012 0.000 0.952 190 Q CA 1.239 57.047 55.803 0.010 0.000 0.848 190 Q CB -0.442 28.300 28.738 0.005 0.000 0.931 190 Q HN 0.727 nan 8.270 nan 0.000 0.470 191 Q N 0.892 120.699 119.800 0.010 0.000 1.956 191 Q HA -0.106 4.234 4.340 0.002 0.000 0.208 191 Q C 1.268 177.280 176.000 0.019 0.000 0.998 191 Q CA 1.499 57.309 55.803 0.012 0.000 0.855 191 Q CB -0.524 28.220 28.738 0.010 0.000 0.928 191 Q HN 0.505 nan 8.270 nan 0.000 0.418 192 M N -1.331 118.285 119.600 0.027 0.000 2.162 192 M HA -0.021 4.460 4.480 0.002 0.000 0.273 192 M C 1.334 177.657 176.300 0.039 0.000 1.189 192 M CA 0.686 56.009 55.300 0.039 0.000 1.132 192 M CB -0.083 32.551 32.600 0.057 0.000 1.358 192 M HN 0.012 nan 8.290 nan 0.000 0.430 193 S N 0.653 116.382 115.700 0.047 0.000 2.464 193 S HA -0.236 4.235 4.470 0.002 0.000 0.255 193 S C 1.426 176.048 174.600 0.036 0.000 1.027 193 S CA 1.969 60.195 58.200 0.044 0.000 0.994 193 S CB -1.093 62.142 63.200 0.059 0.000 0.769 193 S HN 1.315 nan 8.310 nan 0.000 0.502 194 A N -1.171 121.669 122.820 0.033 0.000 3.790 194 A HA -0.329 3.992 4.320 0.002 0.000 0.269 194 A C 1.544 179.141 177.584 0.021 0.000 1.009 194 A CA 1.992 54.044 52.037 0.025 0.000 1.029 194 A CB -1.672 17.339 19.000 0.019 0.000 1.060 194 A HN 0.571 nan 8.150 nan 0.000 0.818 195 Q N -0.065 119.750 119.800 0.024 0.000 2.165 195 Q HA 0.131 4.471 4.340 0.002 0.000 0.197 195 Q C 1.272 177.283 176.000 0.019 0.000 0.952 195 Q CA 1.157 56.972 55.803 0.020 0.000 0.848 195 Q CB -0.195 28.557 28.738 0.024 0.000 0.931 195 Q HN 1.210 nan 8.270 nan 0.000 0.470 196 I N 1.310 121.899 120.570 0.031 0.000 2.587 196 I HA 0.228 4.398 4.170 0.002 0.000 0.284 196 I C -2.242 173.890 176.117 0.024 0.000 1.134 196 I CA -1.885 59.434 61.300 0.033 0.000 1.410 196 I CB 0.297 38.333 38.000 0.060 0.000 1.392 196 I HN -0.141 nan 8.210 nan 0.000 0.545 197 P HA 0.176 nan 4.420 nan 0.000 0.269 197 P C -2.110 175.201 177.300 0.018 0.000 1.215 197 P CA -1.162 61.942 63.100 0.006 0.000 0.780 197 P CB 0.046 31.739 31.700 -0.011 0.000 0.898 198 P HA -0.164 nan 4.420 nan 0.000 0.215 198 P C 1.621 178.946 177.300 0.041 0.000 1.157 198 P CA 1.508 64.625 63.100 0.028 0.000 0.874 198 P CB -0.047 31.665 31.700 0.022 0.000 0.790 199 R N -0.070 120.451 120.500 0.034 0.000 2.096 199 R HA -0.199 4.142 4.340 0.002 0.000 0.240 199 R C 2.448 178.795 176.300 0.078 0.000 1.139 199 R CA 1.744 57.872 56.100 0.047 0.000 0.952 199 R CB -0.705 29.606 30.300 0.017 0.000 0.854 199 R HN 0.182 nan 8.270 nan 0.000 0.436 200 Q N -0.319 119.505 119.800 0.040 0.000 2.124 200 Q HA -0.166 4.174 4.340 0.002 0.000 0.202 200 Q C 2.248 178.343 176.000 0.159 0.000 0.977 200 Q CA 1.535 57.374 55.803 0.060 0.000 0.850 200 Q CB -0.006 28.721 28.738 -0.019 0.000 0.901 200 Q HN 0.398 nan 8.270 nan 0.000 0.429 201 R N 0.177 120.739 120.500 0.104 0.000 2.073 201 R HA -0.121 4.220 4.340 0.002 0.000 0.234 201 R C 2.424 178.777 176.300 0.087 0.000 1.134 201 R CA 1.245 57.401 56.100 0.094 0.000 0.952 201 R CB -0.319 30.016 30.300 0.059 0.000 0.850 201 R HN 0.147 nan 8.270 nan 0.000 0.433 202 R N 0.107 120.656 120.500 0.082 0.000 2.096 202 R HA -0.203 4.138 4.340 0.002 0.000 0.235 202 R C 1.982 178.312 176.300 0.049 0.000 1.127 202 R CA 1.729 57.856 56.100 0.045 0.000 0.968 202 R CB -0.371 29.957 30.300 0.046 0.000 0.861 202 R HN 0.325 nan 8.270 nan 0.000 0.440 203 W N 1.377 122.647 121.300 -0.050 0.000 2.355 203 W HA -0.177 4.483 4.660 0.001 0.000 0.309 203 W C 1.825 178.308 176.519 -0.060 0.000 1.206 203 W CA 1.559 58.869 57.345 -0.058 0.000 1.284 203 W CB -0.396 29.033 29.460 -0.051 0.000 1.145 203 W HN 0.038 nan 8.180 nan 0.000 0.502 204 L N 0.263 121.613 121.223 0.213 0.000 2.042 204 L HA -0.172 4.169 4.340 0.002 0.000 0.210 204 L C 2.666 179.470 176.870 -0.108 0.000 1.076 204 L CA 1.624 56.491 54.840 0.044 0.000 0.749 204 L CB -1.508 40.651 42.059 0.168 0.000 0.893 204 L HN 0.250 nan 8.230 nan 0.000 0.432 205 G N -0.415 108.339 108.800 -0.076 0.000 2.422 205 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 205 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 205 G C 1.637 176.425 174.900 -0.186 0.000 1.140 205 G CA 0.370 45.407 45.100 -0.105 0.000 0.775 205 G HN 0.224 nan 8.290 nan 0.000 0.545 206 L N -0.267 120.790 121.223 -0.276 0.000 2.156 206 L HA -0.026 4.315 4.340 0.002 0.000 0.208 206 L C 3.141 179.788 176.870 -0.372 0.000 1.095 206 L CA 0.664 55.289 54.840 -0.357 0.000 0.770 206 L CB -0.177 41.594 42.059 -0.481 0.000 0.914 206 L HN 0.149 nan 8.230 nan 0.000 0.439 207 Q N -0.564 118.936 119.800 -0.500 0.000 2.084 207 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 207 Q C 2.274 178.125 176.000 -0.248 0.000 0.978 207 Q CA 1.689 57.207 55.803 -0.476 0.000 0.844 207 Q CB -0.188 28.122 28.738 -0.713 0.000 0.898 207 Q HN 0.545 nan 8.270 nan 0.000 0.426 208 M N 0.113 119.598 119.600 -0.192 0.000 2.086 208 M HA -0.180 4.301 4.480 0.002 0.000 0.261 208 M C 2.157 178.393 176.300 -0.106 0.000 1.067 208 M CA 1.339 56.573 55.300 -0.110 0.000 1.116 208 M CB -0.264 32.291 32.600 -0.075 0.000 1.348 208 M HN 0.140 nan 8.290 nan 0.000 0.407 209 L N -0.720 120.426 121.223 -0.129 0.000 2.275 209 L HA -0.158 4.182 4.340 0.002 0.000 0.215 209 L C 2.060 178.874 176.870 -0.094 0.000 1.119 209 L CA 0.865 55.639 54.840 -0.109 0.000 0.790 209 L CB -0.586 41.396 42.059 -0.127 0.000 0.919 209 L HN 0.343 nan 8.230 nan 0.000 0.443 210 E N 0.100 120.234 120.200 -0.110 0.000 2.481 210 E HA 0.001 4.352 4.350 0.002 0.000 0.195 210 E C 1.181 177.751 176.600 -0.050 0.000 1.047 210 E CA 0.531 56.889 56.400 -0.070 0.000 0.867 210 E CB 0.280 29.935 29.700 -0.074 0.000 0.858 210 E HN 0.526 nan 8.360 nan 0.000 0.513 211 G N 2.985 111.748 108.800 -0.061 0.000 2.142 211 G HA2 -0.249 3.712 3.960 0.002 0.000 0.225 211 G HA3 -0.249 3.712 3.960 0.002 0.000 0.225 211 G C -0.234 174.635 174.900 -0.052 0.000 1.015 211 G CA 0.291 45.362 45.100 -0.048 0.000 0.716 211 G HN 0.339 nan 8.290 nan 0.000 0.508 212 D N 0.046 120.408 120.400 -0.063 0.000 2.390 212 D HA 0.422 5.063 4.640 0.002 0.000 0.249 212 D C 2.105 178.373 176.300 -0.054 0.000 1.144 212 D CA 0.165 54.136 54.000 -0.048 0.000 0.880 212 D CB 0.292 41.063 40.800 -0.048 0.000 1.182 212 D HN 0.465 nan 8.370 nan 0.000 0.451 213 I N 1.037 121.533 120.570 -0.123 0.000 2.716 213 I HA -0.061 4.110 4.170 0.002 0.000 0.259 213 I C 0.673 176.699 176.117 -0.152 0.000 1.172 213 I CA 0.450 61.630 61.300 -0.200 0.000 1.478 213 I CB -0.234 37.562 38.000 -0.339 0.000 1.104 213 I HN 0.362 nan 8.210 nan 0.000 0.439 214 Y N 2.185 122.565 120.300 0.134 0.000 2.519 214 Y HA 0.044 4.595 4.550 0.001 0.000 0.287 214 Y C 2.849 178.933 175.900 0.307 0.000 1.128 214 Y CA 0.781 59.025 58.100 0.240 0.000 1.282 214 Y CB -0.424 38.194 38.460 0.263 0.000 1.027 214 Y HN 0.300 nan 8.280 nan 0.000 0.551 215 S N -0.472 115.415 115.700 0.312 0.000 2.446 215 S HA -0.073 4.398 4.470 0.002 0.000 0.225 215 S C 1.802 176.563 174.600 0.268 0.000 1.016 215 S CA 0.313 58.692 58.200 0.298 0.000 0.943 215 S CB -0.143 63.121 63.200 0.107 0.000 0.786 215 S HN 0.230 nan 8.310 nan 0.000 0.508 216 R N 2.808 123.406 120.500 0.163 0.000 2.105 216 R HA 0.159 4.500 4.340 0.002 0.000 0.239 216 R C 2.405 178.773 176.300 0.113 0.000 1.135 216 R CA 1.317 57.482 56.100 0.107 0.000 0.967 216 R CB -1.364 28.969 30.300 0.055 0.000 0.861 216 R HN 0.530 nan 8.270 nan 0.000 0.442 217 A N -0.590 122.306 122.820 0.126 0.000 2.131 217 A HA -0.147 4.174 4.320 0.002 0.000 0.220 217 A C 1.033 178.549 177.584 -0.112 0.000 1.158 217 A CA 1.134 53.168 52.037 -0.005 0.000 0.665 217 A CB -0.462 18.516 19.000 -0.037 0.000 0.795 217 A HN 0.449 nan 8.150 nan 0.000 0.460 218 Y N -1.921 118.439 120.300 0.101 0.000 2.531 218 Y HA 0.455 5.006 4.550 0.002 0.000 0.249 218 Y C 2.000 177.942 175.900 0.070 0.000 1.168 218 Y CA -0.085 58.070 58.100 0.092 0.000 1.226 218 Y CB 0.092 38.626 38.460 0.123 0.000 1.177 218 Y HN 0.334 nan 8.280 nan 0.000 0.527 219 A N 0.189 123.114 122.820 0.174 0.000 2.260 219 A HA 0.584 4.905 4.320 0.002 0.000 0.208 219 A C 1.615 179.245 177.584 0.076 0.000 1.588 219 A CA 1.490 53.595 52.037 0.113 0.000 0.600 219 A CB -0.997 18.054 19.000 0.085 0.000 1.142 219 A HN 0.420 nan 8.150 nan 0.000 0.494 220 G N -1.482 107.347 108.800 0.049 0.000 2.198 220 G HA2 0.121 4.082 3.960 0.002 0.000 0.057 220 G HA3 0.121 4.082 3.960 0.002 0.000 0.057 220 G C -1.129 173.784 174.900 0.022 0.000 0.803 220 G CA 0.292 45.412 45.100 0.033 0.000 1.140 220 G HN 0.586 nan 8.290 nan 0.000 0.405 221 D N 2.465 122.875 120.400 0.018 0.000 2.419 221 D HA 0.465 5.106 4.640 0.002 0.000 0.281 221 D C 1.054 177.364 176.300 0.016 0.000 1.398 221 D CA 1.000 55.008 54.000 0.013 0.000 1.047 221 D CB 0.706 41.512 40.800 0.009 0.000 1.115 221 D HN 0.635 nan 8.370 nan 0.000 0.540 222 A N 4.624 127.454 122.820 0.016 0.000 2.901 222 A HA 0.475 4.796 4.320 0.002 0.000 0.212 222 A C 1.839 179.433 177.584 0.016 0.000 2.026 222 A CA 0.886 52.937 52.037 0.022 0.000 0.806 222 A CB -1.110 17.907 19.000 0.028 0.000 1.353 222 A HN 0.550 nan 8.150 nan 0.000 0.496 223 A N -0.189 122.638 122.820 0.011 0.000 1.904 223 A HA -0.081 4.240 4.320 0.002 0.000 0.207 223 A C 0.922 178.505 177.584 -0.003 0.000 1.231 223 A CA 1.725 53.765 52.037 0.005 0.000 0.655 223 A CB -0.903 18.098 19.000 0.002 0.000 0.875 223 A HN 0.493 nan 8.150 nan 0.000 0.478 224 D N -0.768 119.629 120.400 -0.005 0.000 2.889 224 D HA 0.200 4.841 4.640 0.002 0.000 0.243 224 D C 0.512 176.806 176.300 -0.009 0.000 1.270 224 D CA 0.066 54.060 54.000 -0.010 0.000 0.838 224 D CB 0.614 41.407 40.800 -0.011 0.000 1.040 224 D HN 0.256 nan 8.370 nan 0.000 0.480 225 K N 0.757 121.153 120.400 -0.008 0.000 2.525 225 K HA 0.024 4.345 4.320 0.002 0.000 0.192 225 K C 1.448 178.039 176.600 -0.015 0.000 1.029 225 K CA 0.119 56.401 56.287 -0.009 0.000 1.029 225 K CB -0.061 32.436 32.500 -0.005 0.000 0.814 225 K HN 0.168 nan 8.250 nan 0.000 0.503 226 L N -0.149 121.064 121.223 -0.017 0.000 2.307 226 L HA -0.014 4.326 4.340 0.002 0.000 0.211 226 L C 0.548 177.402 176.870 -0.027 0.000 1.099 226 L CA 1.608 56.433 54.840 -0.025 0.000 0.816 226 L CB -0.286 41.758 42.059 -0.026 0.000 0.952 226 L HN 0.140 nan 8.230 nan 0.000 0.455 227 D N 0.376 120.763 120.400 -0.022 0.000 2.149 227 D HA -0.136 4.505 4.640 0.002 0.000 0.201 227 D C 2.315 178.602 176.300 -0.022 0.000 0.972 227 D CA 0.855 54.842 54.000 -0.021 0.000 0.835 227 D CB 0.349 41.138 40.800 -0.017 0.000 0.966 227 D HN 0.273 nan 8.370 nan 0.000 0.476 228 I N 1.535 122.094 120.570 -0.020 0.000 2.163 228 I HA -0.183 3.988 4.170 0.002 0.000 0.240 228 I C 2.587 178.689 176.117 -0.024 0.000 1.081 228 I CA 0.643 61.931 61.300 -0.019 0.000 1.353 228 I CB -1.422 36.569 38.000 -0.016 0.000 1.054 228 I HN -0.131 nan 8.210 nan 0.000 0.407 229 A N 0.701 123.504 122.820 -0.027 0.000 1.883 229 A HA -0.213 4.108 4.320 0.002 0.000 0.217 229 A C 2.410 179.970 177.584 -0.039 0.000 1.186 229 A CA 1.616 53.633 52.037 -0.034 0.000 0.624 229 A CB -1.084 17.892 19.000 -0.039 0.000 0.822 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 L N -1.320 119.880 121.223 -0.039 0.000 2.465 230 L HA -0.019 4.321 4.340 0.002 0.000 0.224 230 L C 2.528 179.374 176.870 -0.039 0.000 1.145 230 L CA 0.846 55.660 54.840 -0.043 0.000 0.834 230 L CB -0.098 41.936 42.059 -0.040 0.000 0.944 230 L HN 0.426 nan 8.230 nan 0.000 0.451 231 A N -1.371 121.429 122.820 -0.033 0.000 2.063 231 A HA -0.011 4.310 4.320 0.002 0.000 0.211 231 A C 1.637 179.203 177.584 -0.029 0.000 1.177 231 A CA 0.221 52.240 52.037 -0.029 0.000 0.759 231 A CB -0.209 18.777 19.000 -0.023 0.000 0.857 231 A HN 0.336 nan 8.150 nan 0.000 0.468 232 N N 0.059 118.741 118.700 -0.029 0.000 2.666 232 N HA 0.004 4.745 4.740 0.002 0.000 0.194 232 N C 0.632 176.122 175.510 -0.034 0.000 1.220 232 N CA 0.803 53.836 53.050 -0.028 0.000 0.928 232 N CB -0.203 38.268 38.487 -0.027 0.000 0.997 232 N HN 0.534 nan 8.380 nan 0.000 0.447 233 L N -1.431 119.768 121.223 -0.041 0.000 3.217 233 L HA 0.131 4.472 4.340 0.002 0.000 0.288 233 L C 1.479 178.314 176.870 -0.058 0.000 1.202 233 L CA 0.043 54.852 54.840 -0.052 0.000 1.027 233 L CB 0.313 42.332 42.059 -0.066 0.000 1.427 233 L HN -0.021 nan 8.230 nan 0.000 0.600 234 S N -1.384 114.288 115.700 -0.047 0.000 2.453 234 S HA -0.105 4.366 4.470 0.002 0.000 0.231 234 S C 1.287 175.865 174.600 -0.037 0.000 1.005 234 S CA 0.776 58.949 58.200 -0.044 0.000 0.949 234 S CB -0.147 63.033 63.200 -0.034 0.000 0.774 234 S HN 0.294 nan 8.310 nan 0.000 0.510 235 D N 1.597 121.979 120.400 -0.030 0.000 2.350 235 D HA 0.056 4.697 4.640 0.002 0.000 0.216 235 D C 1.490 177.776 176.300 -0.025 0.000 0.968 235 D CA 0.868 54.854 54.000 -0.023 0.000 0.894 235 D CB 0.146 40.936 40.800 -0.017 0.000 0.909 235 D HN 0.692 nan 8.370 nan 0.000 0.520 236 E N -0.994 119.183 120.200 -0.038 0.000 3.100 236 E HA 0.224 4.575 4.350 0.002 0.000 0.191 236 E C -0.048 176.508 176.600 -0.074 0.000 1.097 236 E CA -0.161 56.215 56.400 -0.040 0.000 1.339 236 E CB 1.147 30.826 29.700 -0.036 0.000 1.330 236 E HN -0.045 nan 8.360 nan 0.000 0.511 237 I N 1.850 122.342 120.570 -0.130 0.000 2.406 237 I HA 0.111 4.282 4.170 0.002 0.000 0.290 237 I C 0.290 176.250 176.117 -0.262 0.000 0.999 237 I CA -0.215 60.915 61.300 -0.282 0.000 1.124 237 I CB 1.773 39.554 38.000 -0.365 0.000 1.289 237 I HN -0.018 nan 8.210 nan 0.000 0.441 238 D N 2.551 122.785 120.400 -0.278 0.000 2.075 238 D HA -0.125 4.516 4.640 0.002 0.000 0.196 238 D C 0.377 176.607 176.300 -0.116 0.000 0.985 238 D CA 1.735 55.655 54.000 -0.133 0.000 0.834 238 D CB 0.252 41.030 40.800 -0.037 0.000 0.987 238 D HN 0.452 nan 8.370 nan 0.000 0.452 239 D N -1.000 119.326 120.400 -0.124 0.000 2.446 239 D HA 0.188 4.829 4.640 0.002 0.000 0.251 239 D C -2.025 174.250 176.300 -0.043 0.000 1.137 239 D CA -2.168 51.813 54.000 -0.033 0.000 0.890 239 D CB 1.857 42.692 40.800 0.059 0.000 1.071 239 D HN -0.194 nan 8.370 nan 0.000 0.528 240 P HA -0.122 nan 4.420 nan 0.000 0.216 240 P C 1.115 178.438 177.300 0.038 0.000 1.150 240 P CA 1.217 64.288 63.100 -0.049 0.000 0.837 240 P CB 0.312 31.971 31.700 -0.069 0.000 0.786 241 A N -0.761 122.077 122.820 0.031 0.000 1.908 241 A HA -0.188 4.133 4.320 0.002 0.000 0.218 241 A C 2.161 179.807 177.584 0.104 0.000 1.181 241 A CA 1.567 53.631 52.037 0.046 0.000 0.627 241 A CB -1.642 17.374 19.000 0.028 0.000 0.818 241 A HN 0.166 nan 8.150 nan 0.000 0.445 242 L N -1.148 120.158 121.223 0.140 0.000 2.156 242 L HA -0.088 4.253 4.340 0.002 0.000 0.208 242 L C 2.328 179.323 176.870 0.208 0.000 1.095 242 L CA 1.722 56.666 54.840 0.173 0.000 0.770 242 L CB -0.514 41.649 42.059 0.174 0.000 0.914 242 L HN 0.535 nan 8.230 nan 0.000 0.439 243 H N -1.215 117.896 119.070 0.069 0.000 2.363 243 H HA -0.034 4.523 4.556 0.001 0.000 0.301 243 H C 2.271 177.672 175.328 0.122 0.000 1.074 243 H CA 1.684 57.780 56.048 0.081 0.000 1.354 243 H CB 0.268 30.063 29.762 0.055 0.000 1.397 243 H HN 0.331 nan 8.280 nan 0.000 0.516 244 I N 0.796 121.508 120.570 0.238 0.000 2.179 244 I HA -0.241 3.930 4.170 0.002 0.000 0.242 244 I C 2.891 179.145 176.117 0.227 0.000 1.088 244 I CA 0.989 62.439 61.300 0.249 0.000 1.357 244 I CB -0.281 37.770 38.000 0.086 0.000 1.051 244 I HN 0.179 nan 8.210 nan 0.000 0.409 245 A N 0.388 123.310 122.820 0.169 0.000 1.902 245 A HA -0.242 4.079 4.320 0.002 0.000 0.217 245 A C 1.955 179.637 177.584 0.164 0.000 1.181 245 A CA 2.126 54.250 52.037 0.145 0.000 0.623 245 A CB -0.589 18.530 19.000 0.199 0.000 0.818 245 A HN 0.347 nan 8.150 nan 0.000 0.443 246 D N -0.033 120.489 120.400 0.202 0.000 2.117 246 D HA -0.019 4.621 4.640 0.002 0.000 0.198 246 D C 2.302 178.678 176.300 0.126 0.000 0.982 246 D CA 1.480 55.600 54.000 0.201 0.000 0.828 246 D CB -0.498 40.346 40.800 0.073 0.000 0.967 246 D HN 0.391 nan 8.370 nan 0.000 0.464 247 A N 1.384 124.243 122.820 0.065 0.000 1.892 247 A HA -0.248 4.073 4.320 0.002 0.000 0.218 247 A C 2.172 179.704 177.584 -0.086 0.000 1.188 247 A CA 1.502 53.523 52.037 -0.027 0.000 0.631 247 A CB -0.467 18.484 19.000 -0.083 0.000 0.822 247 A HN 0.123 nan 8.150 nan 0.000 0.447 248 R N -1.804 118.647 120.500 -0.083 0.000 2.080 248 R HA -0.191 4.150 4.340 0.002 0.000 0.236 248 R C 2.078 178.342 176.300 -0.061 0.000 1.137 248 R CA 1.974 57.985 56.100 -0.148 0.000 0.943 248 R CB -0.727 29.427 30.300 -0.244 0.000 0.846 248 R HN 0.669 nan 8.270 nan 0.000 0.431 249 Y N 1.471 121.852 120.300 0.134 0.000 2.181 249 Y HA -0.206 4.344 4.550 0.001 0.000 0.288 249 Y C 2.630 178.563 175.900 0.055 0.000 1.146 249 Y CA 1.275 59.450 58.100 0.125 0.000 1.164 249 Y CB -0.565 37.961 38.460 0.110 0.000 0.982 249 Y HN 0.152 nan 8.280 nan 0.000 0.515 250 Q N -0.764 119.142 119.800 0.177 0.000 2.077 250 Q HA -0.198 4.143 4.340 0.002 0.000 0.206 250 Q C 2.230 178.259 176.000 0.048 0.000 0.989 250 Q CA 2.469 58.325 55.803 0.087 0.000 0.853 250 Q CB -0.472 28.297 28.738 0.052 0.000 0.907 250 Q HN 0.399 nan 8.270 nan 0.000 0.418 251 T N 0.858 115.421 114.554 0.015 0.000 2.708 251 T HA -0.138 4.213 4.350 0.002 0.000 0.266 251 T C 1.818 176.525 174.700 0.013 0.000 1.037 251 T CA 1.284 63.375 62.100 -0.014 0.000 1.146 251 T CB -0.241 68.586 68.868 -0.068 0.000 0.865 251 T HN 0.201 nan 8.240 nan 0.000 0.435 252 I N 1.311 121.908 120.570 0.045 0.000 2.226 252 I HA -0.164 4.007 4.170 0.002 0.000 0.245 252 I C 2.858 179.021 176.117 0.077 0.000 1.100 252 I CA 1.073 62.416 61.300 0.073 0.000 1.374 252 I CB -0.465 37.618 38.000 0.139 0.000 1.057 252 I HN 0.181 nan 8.210 nan 0.000 0.413 253 A N 0.788 123.662 122.820 0.089 0.000 1.877 253 A HA -0.155 4.166 4.320 0.002 0.000 0.216 253 A C 2.572 180.178 177.584 0.036 0.000 1.186 253 A CA 1.854 53.929 52.037 0.064 0.000 0.620 253 A CB -0.922 18.115 19.000 0.062 0.000 0.822 253 A HN 0.414 nan 8.150 nan 0.000 0.443 254 A N 0.158 122.994 122.820 0.026 0.000 1.883 254 A HA -0.140 4.181 4.320 0.002 0.000 0.217 254 A C 2.123 179.711 177.584 0.007 0.000 1.186 254 A CA 1.638 53.681 52.037 0.009 0.000 0.624 254 A CB -0.735 18.264 19.000 -0.003 0.000 0.822 254 A HN 0.512 nan 8.150 nan 0.000 0.444 255 I N -0.409 120.167 120.570 0.009 0.000 2.118 255 I HA -0.398 3.773 4.170 0.002 0.000 0.241 255 I C 2.598 178.724 176.117 0.014 0.000 1.070 255 I CA 1.643 62.948 61.300 0.009 0.000 1.327 255 I CB -0.663 37.343 38.000 0.009 0.000 1.034 255 I HN 0.404 nan 8.210 nan 0.000 0.405 256 C N 0.569 119.883 119.300 0.024 0.000 2.429 256 C HA -0.158 4.303 4.460 0.002 0.000 0.277 256 C C 2.419 177.419 174.990 0.017 0.000 1.262 256 C CA 0.676 59.709 59.018 0.024 0.000 1.733 256 C CB -1.107 26.654 27.740 0.035 0.000 2.010 256 C HN 0.525 nan 8.230 nan 0.000 0.483 257 D N 0.961 121.369 120.400 0.015 0.000 2.218 257 D HA -0.071 4.570 4.640 0.002 0.000 0.204 257 D C 2.170 178.473 176.300 0.005 0.000 0.976 257 D CA 1.631 55.636 54.000 0.009 0.000 0.853 257 D CB -0.325 40.480 40.800 0.007 0.000 0.939 257 D HN 0.560 nan 8.370 nan 0.000 0.481 258 A N 0.253 123.076 122.820 0.004 0.000 1.943 258 A HA 0.003 4.324 4.320 0.002 0.000 0.213 258 A C 2.170 179.755 177.584 0.001 0.000 1.181 258 A CA 1.170 53.207 52.037 0.001 0.000 0.653 258 A CB -0.104 18.894 19.000 -0.002 0.000 0.833 258 A HN 0.217 nan 8.150 nan 0.000 0.451 259 V N -4.027 115.889 119.914 0.003 0.000 3.643 259 V HA 0.408 4.529 4.120 0.002 0.000 0.280 259 V C 0.545 176.641 176.094 0.005 0.000 1.351 259 V CA 0.767 63.069 62.300 0.003 0.000 1.073 259 V CB -0.068 31.756 31.823 0.002 0.000 0.863 259 V HN 0.303 nan 8.190 nan 0.000 0.436 260 S N 1.473 117.177 115.700 0.007 0.000 2.704 260 S HA 0.463 4.934 4.470 0.002 0.000 0.296 260 S C 0.235 174.840 174.600 0.007 0.000 1.138 260 S CA -0.119 58.086 58.200 0.008 0.000 0.875 260 S CB 1.637 64.845 63.200 0.013 0.000 1.151 260 S HN 0.645 nan 8.310 nan 0.000 0.500 261 N N 0.778 119.482 118.700 0.007 0.000 2.375 261 N HA 0.003 4.743 4.740 0.002 0.000 0.220 261 N C 1.031 176.545 175.510 0.006 0.000 1.170 261 N CA 0.552 53.605 53.050 0.005 0.000 0.833 261 N CB -0.557 37.933 38.487 0.004 0.000 1.069 261 N HN 0.599 nan 8.380 nan 0.000 0.479 262 T N -2.650 111.909 114.554 0.008 0.000 3.023 262 T HA -0.019 4.332 4.350 0.002 0.000 0.266 262 T C 1.676 176.380 174.700 0.006 0.000 1.093 262 T CA 0.011 62.116 62.100 0.009 0.000 1.129 262 T CB -0.255 68.622 68.868 0.014 0.000 0.899 262 T HN 0.125 nan 8.240 nan 0.000 0.491 263 L N 1.779 123.005 121.223 0.005 0.000 1.990 263 L HA 0.103 4.444 4.340 0.002 0.000 0.213 263 L C 1.339 178.210 176.870 0.001 0.000 1.072 263 L CA 1.724 56.566 54.840 0.003 0.000 0.755 263 L CB -0.646 41.414 42.059 0.002 0.000 0.889 263 L HN 0.467 nan 8.230 nan 0.000 0.432 264 T N 0.000 114.555 114.554 0.001 0.000 3.816 264 T HA 0.000 4.351 4.350 0.002 0.000 0.228 264 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 264 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658