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 2ewo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.013 120.339 120.400 -0.080 0.000 2.632 3 K HA 0.790 5.109 4.320 -0.000 0.000 0.267 3 K C -0.352 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.891 55.336 56.287 -0.099 0.000 1.045 3 K CB 0.931 33.378 32.500 -0.089 0.000 1.400 3 K HN 0.180 nan 8.250 nan 0.000 0.522 4 R N 0.852 121.258 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.619 4.340 -0.000 0.000 0.303 4 R C -0.871 175.286 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.082 31.288 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.361 123.699 120.570 -0.386 0.000 2.556 5 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 5 I C 0.765 176.731 176.117 -0.252 0.000 1.114 5 I CA 0.569 61.648 61.300 -0.370 0.000 1.418 5 I CB 0.487 38.103 38.000 -0.640 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.699 124.031 120.400 -0.112 0.000 2.521 6 K HA 0.307 4.627 4.320 -0.000 0.000 0.213 6 K C 0.325 176.939 176.600 0.022 0.000 1.223 6 K CA -0.170 56.098 56.287 -0.032 0.000 1.013 6 K CB 0.158 32.635 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.820 120.531 118.700 0.019 0.000 2.236 7 N HA 0.046 4.786 4.740 -0.000 0.000 0.196 7 N C -0.435 175.107 175.510 0.053 0.000 1.114 7 N CA 0.691 53.762 53.050 0.034 0.000 0.859 7 N CB 1.256 39.753 38.487 0.017 0.000 0.982 7 N HN 0.428 nan 8.380 nan 0.000 0.493 8 T N -3.693 110.915 114.554 0.090 0.000 2.841 8 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 8 T C -0.401 174.393 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.592 71.514 68.868 0.090 0.000 1.253 8 T HN -0.220 nan 8.240 nan 0.000 0.511 9 T N 0.632 115.189 114.554 0.005 0.000 2.918 9 T HA 0.542 4.891 4.350 -0.000 0.000 0.286 9 T C -1.907 172.605 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.826 62.100 -0.214 0.000 1.031 9 T CB 1.035 69.640 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 1.376 178.601 177.300 -0.125 0.000 1.152 10 P CA 1.205 64.015 63.100 -0.483 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.545 0.000 0.787 11 K N -0.041 120.254 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 11 K C 2.017 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.721 57.954 56.287 -0.089 0.000 0.929 11 K CB -0.233 32.192 32.500 -0.126 0.000 0.713 11 K HN 0.171 nan 8.250 nan 0.000 0.439 12 Q N 0.241 120.018 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 12 Q C 1.410 177.451 176.000 0.069 0.000 0.969 12 Q CA 1.598 57.406 55.803 0.008 0.000 0.838 12 Q CB 0.003 28.742 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.027 120.445 120.400 0.119 0.000 2.371 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 13 D C 0.452 176.992 176.300 0.400 0.000 0.986 13 D CA 1.014 55.172 54.000 0.263 0.000 0.899 13 D CB -0.003 40.970 40.800 0.289 0.000 0.902 13 D HN 0.422 nan 8.370 nan 0.000 0.530 14 G N -0.061 108.887 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.271 14 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.271 14 G C -0.306 174.619 174.900 0.041 0.000 1.099 14 G CA -0.403 44.764 45.100 0.112 0.000 0.919 14 G HN 0.199 nan 8.290 nan 0.000 0.496 15 F N -0.666 119.273 119.950 -0.020 0.000 2.593 15 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 15 F C 0.686 176.466 175.800 -0.034 0.000 1.060 15 F CA -0.739 57.256 58.000 -0.008 0.000 0.940 15 F CB 1.979 40.989 39.000 0.016 0.000 1.268 15 F HN 0.534 nan 8.300 nan 0.000 0.475 19 G N 0.418 109.002 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.031 3.960 -0.000 0.000 0.239 19 G HA3 0.071 4.031 3.960 -0.000 0.000 0.239 19 G C 0.770 175.192 174.900 -0.798 0.000 1.295 19 G CA 0.376 44.957 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.271 121.133 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 20 E C 1.911 178.419 176.600 -0.153 0.000 1.004 20 E CA 1.892 58.170 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.723 nan 8.360 nan 0.000 0.468 21 F N 0.661 120.670 119.950 0.098 0.000 2.325 21 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 21 F C 0.895 176.736 175.800 0.067 0.000 1.090 21 F CA 0.033 58.084 58.000 0.086 0.000 1.392 21 F CB -0.847 38.263 39.000 0.183 0.000 1.053 21 F HN -0.209 nan 8.300 nan 0.000 0.521 22 E N 1.962 122.230 120.200 0.114 0.000 2.468 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.166 56.319 56.400 0.142 0.000 1.016 22 E CB 0.341 30.057 29.700 0.028 0.000 0.980 22 E HN 0.204 nan 8.360 nan 0.000 0.467 23 K N 1.527 121.973 120.400 0.076 0.000 2.448 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.278 23 K C -0.473 176.140 176.600 0.023 0.000 1.009 23 K CA 0.381 56.698 56.287 0.051 0.000 0.995 23 K CB 0.316 32.843 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.851 122.660 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.523 4.340 -0.000 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.002 54.795 55.803 -0.010 0.000 0.810 24 Q CB 1.744 30.478 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.126 121.499 120.400 -0.046 0.000 2.103 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 25 K C 0.189 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.135 58.389 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.868 32.500 -0.061 0.000 0.722 25 K HN 0.804 nan 8.250 nan 0.000 0.443 26 Q N -1.385 118.355 119.800 -0.100 0.000 2.894 26 Q HA 0.374 4.714 4.340 -0.000 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.951 29.524 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.234 120.695 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 27 I C -1.293 174.736 176.117 -0.147 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.494 39.502 38.000 0.014 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.647 124.913 121.300 -0.058 0.000 3.036 31 W HA 0.381 5.041 4.660 -0.000 0.000 0.337 31 W C -2.883 173.448 176.519 -0.313 0.000 1.055 31 W CA -1.315 55.876 57.345 -0.255 0.000 1.248 31 W CB 2.172 31.578 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.253 177.281 177.300 -0.453 0.000 1.204 32 P CA 0.819 63.310 63.100 -1.014 0.000 0.768 32 P CB 0.889 31.344 31.700 -2.076 0.000 0.842 33 W N 4.144 125.338 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 -0.000 0.000 0.172 33 W C 0.033 176.647 176.519 0.158 0.000 1.081 33 W CA -0.251 57.104 57.345 0.017 0.000 1.641 33 W CB -0.709 28.814 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.336 123.265 120.500 -0.951 0.000 2.522 34 R HA 0.117 4.456 4.340 -0.000 0.000 0.284 34 R C 0.316 176.551 176.300 -0.109 0.000 1.032 34 R CA 0.478 56.135 56.100 -0.737 0.000 1.049 34 R CB 0.288 29.929 30.300 -1.099 0.000 0.956 34 R HN -0.146 nan 8.270 nan 0.000 0.422 35 N N 2.374 121.064 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.642 4.740 -0.000 0.000 0.183 35 N C -0.046 175.479 175.510 0.024 0.000 1.073 35 N CA 0.982 54.066 53.050 0.057 0.000 0.911 35 N CB 0.009 38.542 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.451 119.934 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.560 4.640 -0.000 0.000 0.205 36 D C 1.391 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.881 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.084 40.885 40.800 0.001 0.000 0.943 36 D HN 0.431 nan 8.370 nan 0.000 0.488 37 N N -1.487 117.141 118.700 -0.121 0.000 2.474 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 37 N C -0.590 174.686 175.510 -0.389 0.000 1.092 37 N CA -0.188 52.678 53.050 -0.307 0.000 0.844 37 N CB 0.541 38.739 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.774 125.082 121.300 0.014 0.000 2.391 38 W HA 0.419 5.079 4.660 -0.000 0.000 0.311 38 W C 0.316 176.846 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.768 30.208 29.460 -0.035 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.027 123.673 120.500 0.243 0.000 2.707 39 R HA 0.299 4.638 4.340 -0.000 0.000 0.270 39 R C 0.126 176.511 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.317 30.666 30.300 0.082 0.000 1.084 39 R HN 0.569 nan 8.270 nan 0.000 0.528 40 L N 1.357 122.640 121.223 0.100 0.000 3.795 40 L HA -0.231 4.109 4.340 -0.000 0.000 0.489 40 L C 1.083 178.010 176.870 0.095 0.000 1.259 40 L CA 1.620 56.513 54.840 0.088 0.000 0.765 40 L CB -2.374 39.733 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.311 108.552 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.268 41 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.390 46.557 45.100 0.112 0.000 0.677 41 G HN 2.378 nan 8.290 nan 0.000 0.532 42 A N -2.575 120.309 122.820 0.107 0.000 3.383 42 A HA -0.261 4.059 4.320 -0.000 0.000 0.264 42 A C 2.005 179.537 177.584 -0.085 0.000 1.154 42 A CA 2.368 54.416 52.037 0.017 0.000 1.179 42 A CB -1.576 17.376 19.000 -0.080 0.000 1.133 42 A HN 0.915 nan 8.150 nan 0.000 0.933 43 K N -0.447 119.954 120.400 0.001 0.000 2.044 43 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 43 K C -0.464 176.120 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.631 30.897 32.500 0.047 0.000 0.713 43 K HN 0.566 nan 8.250 nan 0.000 0.443 44 P HA -0.091 nan 4.420 nan 0.000 0.214 44 P C 1.354 178.643 177.300 -0.018 0.000 1.162 44 P CA 1.881 65.003 63.100 0.037 0.000 0.879 44 P CB -0.110 31.654 31.700 0.108 0.000 0.786 45 A N -0.464 122.314 122.820 -0.070 0.000 1.940 45 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 45 A C 2.265 179.618 177.584 -0.385 0.000 1.176 45 A CA 1.828 53.732 52.037 -0.221 0.000 0.631 45 A CB -1.431 17.227 19.000 -0.570 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.761 118.727 119.800 -0.521 0.000 2.050 46 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 46 Q C 2.255 178.041 176.000 -0.357 0.000 0.980 46 Q CA 1.873 57.223 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.182 120.505 120.400 -0.129 0.000 2.103 47 K HA -0.157 4.162 4.320 -0.000 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.130 57.411 56.287 -0.010 0.000 0.930 47 K CB -0.107 32.406 32.500 0.022 0.000 0.716 47 K HN 0.190 nan 8.250 nan 0.000 0.444 48 A N 0.227 123.045 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 48 A C 1.819 179.405 177.584 0.004 0.000 1.169 48 A CA 1.058 53.106 52.037 0.019 0.000 0.635 48 A CB -0.548 18.479 19.000 0.045 0.000 0.810 48 A HN 0.322 nan 8.150 nan 0.000 0.445 49 F N -0.947 118.843 119.950 -0.266 0.000 2.234 49 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 49 F C 1.968 177.713 175.800 -0.093 0.000 1.089 49 F CA 1.020 58.868 58.000 -0.253 0.000 1.343 49 F CB -0.431 38.266 39.000 -0.505 0.000 1.040 49 F HN 0.228 nan 8.300 nan 0.000 0.498 50 L N 0.510 121.808 121.223 0.125 0.000 2.013 50 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 50 L C 2.133 179.066 176.870 0.104 0.000 1.073 50 L CA 1.956 56.904 54.840 0.181 0.000 0.753 50 L CB -0.767 41.397 42.059 0.175 0.000 0.890 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 E N -1.190 119.045 120.200 0.058 0.000 2.007 51 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.479 57.901 56.400 0.037 0.000 0.811 51 E CB -0.762 28.952 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.099 121.001 119.914 -0.020 0.000 2.636 52 V HA -0.313 3.807 4.120 -0.000 0.000 0.258 52 V C 1.927 178.016 176.094 -0.007 0.000 1.092 52 V CA 2.102 64.374 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.724 122.112 122.820 0.026 0.000 1.850 53 A HA -0.134 4.185 4.320 -0.000 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.249 53.322 52.037 0.059 0.000 0.609 53 A CB -0.710 18.358 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.105 120.343 120.200 0.062 0.000 2.219 54 E HA -0.189 4.160 4.350 -0.000 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.030 57.463 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.208 124.074 122.820 0.076 0.000 1.873 55 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.232 53.345 52.037 0.126 0.000 0.616 55 A CB -0.406 18.663 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.629 121.307 120.570 0.180 0.000 2.454 56 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 56 I C 2.366 178.600 176.117 0.195 0.000 1.156 56 I CA 1.441 62.883 61.300 0.236 0.000 1.433 56 I CB -1.894 36.172 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.715 117.469 115.700 0.089 0.000 2.390 57 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 57 S C 1.673 176.268 174.600 -0.009 0.000 1.063 57 S CA 2.299 60.520 58.200 0.035 0.000 1.108 57 S CB -0.611 62.618 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N 0.001 120.111 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.333 4.350 -0.000 0.000 0.199 58 E C 0.885 177.127 176.600 -0.598 0.000 1.069 58 E CA 0.751 56.913 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.934 120.893 119.950 0.016 0.000 2.667 59 F HA 0.303 4.830 4.527 -0.000 0.000 0.288 59 F C 0.578 176.371 175.800 -0.011 0.000 1.086 59 F CA -0.142 57.860 58.000 0.004 0.000 1.297 59 F CB 0.641 39.641 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.610 119.668 120.200 0.130 0.000 2.432 60 E HA 0.293 4.642 4.350 -0.000 0.000 0.279 60 E C -3.072 173.506 176.600 -0.036 0.000 1.099 60 E CA -2.277 54.141 56.400 0.029 0.000 0.859 60 E CB 1.530 31.252 29.700 0.035 0.000 1.402 60 E HN -0.318 nan 8.360 nan 0.000 0.451 61 P HA 0.176 nan 4.420 nan 0.000 0.277 61 P C -0.507 176.698 177.300 -0.159 0.000 1.240 61 P CA -0.404 62.606 63.100 -0.149 0.000 0.798 61 P CB 1.076 32.670 31.700 -0.178 0.000 0.979 62 V N 1.484 121.300 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 62 V C 0.411 176.358 176.094 -0.245 0.000 1.038 62 V CA -0.393 61.805 62.300 -0.170 0.000 0.887 62 V CB 1.725 33.506 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.460 119.942 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.895 4.470 -0.000 0.000 0.280 63 S C -0.493 174.046 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.648 58.200 -0.436 0.000 1.138 63 S CB 0.408 62.840 63.200 -1.280 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.547 125.756 121.223 -0.023 0.000 2.295 64 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 64 L C -0.666 176.262 176.870 0.096 0.000 1.079 64 L CA -0.164 54.726 54.840 0.082 0.000 0.830 64 L CB -0.371 41.711 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.693 125.114 119.300 0.202 0.000 2.246 65 C HA 0.621 5.081 4.460 -0.000 0.000 0.329 65 C C 0.290 175.370 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.331 27.567 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.018 121.964 119.914 0.053 0.000 2.715 66 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 66 V C -2.909 173.199 176.094 0.023 0.000 1.054 66 V CA -2.612 59.683 62.300 -0.009 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.554 nan 8.190 nan 0.000 0.437 67 P HA 0.213 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.033 177.300 -0.078 0.000 1.201 67 P CA -0.764 62.274 63.100 -0.103 0.000 0.775 67 P CB 0.048 31.568 31.700 -0.299 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.103 178.358 177.300 -0.075 0.000 1.146 68 P CA 1.374 64.414 63.100 -0.100 0.000 0.813 68 P CB -0.144 31.475 31.700 -0.135 0.000 0.778 69 L N -1.994 119.165 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 69 L C 1.094 177.946 176.870 -0.029 0.000 1.106 69 L CA 1.172 55.965 54.840 -0.078 0.000 0.793 69 L CB -0.393 41.592 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.101 117.675 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 -0.000 0.000 0.270 70 Q C 0.584 176.476 176.000 -0.179 0.000 0.861 70 Q CA -0.084 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.184 28.952 28.738 0.050 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.072 121.242 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.472 4.550 -0.000 0.000 0.288 71 Y C 1.605 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.700 59.656 58.100 -0.240 0.000 1.104 71 Y CB 0.461 38.821 38.460 -0.166 0.000 1.016 71 Y HN 0.157 nan 8.280 nan 0.000 0.497 72 E N 0.338 120.609 120.200 0.119 0.000 2.136 72 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 72 E C 2.041 178.586 176.600 -0.093 0.000 1.019 72 E CA 1.624 58.044 56.400 0.032 0.000 0.819 72 E CB -0.438 29.292 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.261 118.899 118.700 -0.103 0.000 2.039 73 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 73 N C 1.985 177.377 175.510 -0.198 0.000 1.044 73 N CA 1.252 54.244 53.050 -0.096 0.000 0.847 73 N CB -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.153 123.708 122.820 -0.441 0.000 1.978 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 74 A C 2.081 179.407 177.584 -0.430 0.000 1.170 74 A CA 1.051 52.694 52.037 -0.657 0.000 0.636 74 A CB -0.651 17.581 19.000 -1.280 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.774 120.191 121.223 -0.430 0.000 2.156 75 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 75 L C 2.480 179.250 176.870 -0.167 0.000 1.095 75 L CA 1.888 56.535 54.840 -0.322 0.000 0.770 75 L CB -0.692 41.147 42.059 -0.366 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.661 122.081 122.820 -0.129 0.000 2.016 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.075 53.075 52.037 -0.063 0.000 0.662 76 A CB -0.371 18.606 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.988 119.486 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 77 R C 1.617 177.920 176.300 0.005 0.000 1.035 77 R CA 0.995 57.100 56.100 0.008 0.000 1.004 77 R CB -0.093 30.248 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.004 119.896 119.914 -0.036 0.000 2.871 78 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 78 V C 1.786 177.867 176.094 -0.023 0.000 1.082 78 V CA 1.466 63.750 62.300 -0.026 0.000 1.105 78 V CB 0.296 32.078 31.823 -0.067 0.000 0.713 78 V HN 0.206 nan 8.190 nan 0.000 0.473 79 S N -0.668 115.012 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 79 S C 1.930 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.585 58.772 58.200 -0.022 0.000 0.937 79 S CB -0.048 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.713 nan 8.310 nan 0.000 0.511 80 E N 1.059 121.255 120.200 -0.006 0.000 2.409 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 80 E C 0.486 177.091 176.600 0.008 0.000 1.024 80 E CA 0.628 57.030 56.400 0.004 0.000 0.861 80 E CB 0.051 29.757 29.700 0.010 0.000 0.788 80 E HN 0.437 nan 8.360 nan 0.000 0.521 81 L N -0.219 121.010 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 -0.000 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.227 55.076 54.840 0.014 0.000 1.054 81 L CB 0.427 42.502 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.057 108.744 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.251 45.349 45.100 -0.004 0.000 0.640 82 G HN 0.539 nan 8.290 nan 0.000 0.510 83 S N -0.395 115.320 115.700 0.024 0.000 3.551 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.547 83 S C 0.612 175.263 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.216 61.987 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.909 122.957 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 -0.000 0.000 0.312 84 H C 1.461 176.763 175.328 -0.043 0.000 1.314 84 H CA 1.755 57.779 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.944 119.447 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.878 4.740 -0.000 0.000 0.264 85 N C -0.896 174.500 175.510 -0.190 0.000 1.238 85 N CA -0.034 52.803 53.050 -0.355 0.000 0.889 85 N CB 0.178 38.347 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.646 122.147 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 86 I C 0.120 176.177 176.117 -0.100 0.000 0.994 86 I CA -0.969 60.273 61.300 -0.096 0.000 1.191 86 I CB 1.083 39.054 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.792 126.220 120.500 -0.120 0.000 2.514 87 R HA 0.711 5.050 4.340 -0.000 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.791 55.247 56.100 -0.105 0.000 0.882 87 R CB 1.562 31.802 30.300 -0.099 0.000 1.143 87 R HN 0.340 nan 8.270 nan 0.000 0.452 88 I N 5.413 125.911 120.570 -0.120 0.000 2.306 88 I HA 0.211 4.380 4.170 -0.000 0.000 0.288 88 I C 0.114 176.231 176.117 -0.001 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.197 38.921 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.127 123.755 120.570 0.096 0.000 2.437 89 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 89 I C 0.170 176.448 176.117 0.269 0.000 0.984 89 I CA -0.571 60.855 61.300 0.210 0.000 1.214 89 I CB 1.189 39.308 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.363 118.405 118.700 0.113 0.000 2.636 93 N HA 0.414 5.153 4.740 -0.000 0.000 0.261 93 N C -0.487 175.285 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.980 39.631 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.663 119.959 120.400 0.370 0.000 2.234 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 94 D C -0.610 175.848 176.300 0.262 0.000 0.962 94 D CA 1.425 55.620 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.683 118.974 120.400 0.429 0.000 2.663 95 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 95 D C -1.416 175.163 176.300 0.464 0.000 1.240 95 D CA -0.598 53.715 54.000 0.521 0.000 0.774 95 D CB 1.589 42.973 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.218 125.113 122.820 0.125 0.000 2.805 96 A HA 0.400 4.719 4.320 -0.000 0.000 0.301 96 A C -0.679 176.600 177.584 -0.509 0.000 1.557 96 A CA -0.176 51.781 52.037 -0.133 0.000 1.254 96 A CB -0.667 18.117 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.330 123.871 121.300 0.401 0.000 1.048 97 W HA 0.255 4.914 4.660 -0.000 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.026 29.779 29.460 0.576 0.000 1.618 97 W HN 0.626 nan 8.180 nan 0.000 0.497 98 I N 1.458 122.196 120.570 0.279 0.000 2.462 98 I HA -0.347 3.823 4.170 -0.000 0.000 0.259 98 I C 2.570 178.781 176.117 0.157 0.000 1.156 98 I CA 1.930 63.342 61.300 0.187 0.000 1.417 98 I CB -0.083 38.044 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.182 120.500 0.201 0.000 2.096 99 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 99 R C 1.786 178.155 176.300 0.114 0.000 1.127 99 R CA 2.123 58.289 56.100 0.110 0.000 0.968 99 R CB -0.308 30.033 30.300 0.067 0.000 0.861 99 R HN 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.713 119.810 120.400 0.205 0.000 2.355 100 D HA -0.086 4.554 4.640 -0.000 0.000 0.233 100 D C 2.084 178.350 176.300 -0.057 0.000 0.997 100 D CA 1.377 55.468 54.000 0.150 0.000 0.920 100 D CB -0.685 40.355 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.854 120.938 119.300 -0.360 0.000 2.422 101 C HA 0.201 4.661 4.460 -0.000 0.000 0.279 101 C C 1.836 176.711 174.990 -0.192 0.000 1.305 101 C CA -0.115 58.572 59.018 -0.551 0.000 1.757 101 C CB -1.505 25.701 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.232 110.971 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.331 3.960 -0.000 0.000 0.249 102 G HA3 0.372 4.331 3.960 -0.000 0.000 0.249 102 G C -2.192 172.623 174.900 -0.142 0.000 1.236 102 G CA -0.146 44.895 45.100 -0.099 0.000 0.880 102 G HN 0.562 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.625 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.197 62.606 63.100 -0.496 0.000 0.806 103 P CB 1.418 32.619 31.700 -0.831 0.000 0.984 104 T N 3.771 118.125 114.554 -0.334 0.000 3.029 104 T HA 0.344 4.694 4.350 -0.000 0.000 0.346 104 T C 0.309 174.929 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.929 68.087 68.868 0.245 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.244 122.218 119.950 0.039 0.000 2.633 105 F HA 0.324 4.851 4.527 -0.000 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.318 57.713 58.000 0.051 0.000 1.378 105 F CB 0.247 39.288 39.000 0.070 0.000 1.116 105 F HN 0.268 nan 8.300 nan 0.000 0.615 106 L N 0.485 121.913 121.223 0.341 0.000 2.389 106 L HA 0.856 5.196 4.340 -0.000 0.000 0.249 106 L C -1.084 176.015 176.870 0.382 0.000 1.083 106 L CA -1.200 53.829 54.840 0.314 0.000 0.876 106 L CB 2.203 44.444 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.248 120.370 119.914 0.347 0.000 3.077 107 V HA 0.341 4.460 4.120 -0.000 0.000 0.299 107 V C -1.137 174.819 176.094 -0.229 0.000 1.276 107 V CA -0.489 61.894 62.300 0.139 0.000 0.993 107 V CB 2.278 34.138 31.823 0.062 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.023 120.345 118.700 -0.631 0.000 2.236 108 N HA 0.113 4.853 4.740 -0.000 0.000 0.196 108 N C 0.080 175.379 175.510 -0.352 0.000 1.114 108 N CA 0.573 53.129 53.050 -0.824 0.000 0.859 108 N CB 0.163 37.847 38.487 -1.339 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.304 120.578 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 109 D C -0.233 176.008 176.300 -0.099 0.000 1.158 109 D CA 0.807 54.739 54.000 -0.113 0.000 0.805 109 D CB -1.183 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.582 nan 8.370 nan 0.000 0.426 110 K N -1.110 119.221 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.736 4.320 -0.000 0.000 0.205 110 K C 1.342 177.914 176.600 -0.046 0.000 1.168 110 K CA 0.251 56.491 56.287 -0.077 0.000 1.043 110 K CB 1.714 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.046 109.823 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.208 111 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.208 111 G C -0.433 174.483 174.900 0.026 0.000 1.032 111 G CA -0.312 44.786 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.879 121.298 120.400 0.031 0.000 2.443 112 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 112 D C 0.087 176.515 176.300 0.214 0.000 1.136 112 D CA 0.293 54.371 54.000 0.131 0.000 0.879 112 D CB 1.875 42.797 40.800 0.203 0.000 1.195 112 D HN 0.438 nan 8.370 nan 0.000 0.443 113 L N 2.150 123.529 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 113 L C -0.216 176.838 176.870 0.307 0.000 0.996 113 L CA -0.395 54.619 54.840 0.289 0.000 0.831 113 L CB 1.190 43.363 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.235 123.950 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 -0.000 0.000 0.222 114 R C -1.253 175.134 176.300 0.144 0.000 1.551 114 R CA -0.169 55.998 56.100 0.113 0.000 1.034 114 R CB 1.643 31.794 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.866 121.982 122.820 0.047 0.000 2.567 115 A HA 0.460 4.779 4.320 -0.000 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.478 51.516 52.037 -0.071 0.000 0.661 115 A CB 1.209 20.040 19.000 -0.283 0.000 1.288 115 A HN 0.454 nan 8.150 nan 0.000 0.424 116 V N 1.263 120.998 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 116 V C -1.360 174.244 176.094 -0.816 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.277 32.599 31.823 -0.836 0.000 0.996 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 D N 6.971 126.988 120.400 -0.638 0.000 2.317 117 D HA 0.365 5.004 4.640 -0.000 0.000 0.234 117 D C -0.387 175.629 176.300 -0.473 0.000 1.112 117 D CA -0.043 53.665 54.000 -0.487 0.000 0.840 117 D CB 0.647 41.277 40.800 -0.284 0.000 1.078 117 D HN 0.544 nan 8.370 nan 0.000 0.486 118 W N 1.942 123.192 121.300 -0.083 0.000 2.166 118 W HA 0.371 5.031 4.660 -0.000 0.000 0.364 118 W C 0.821 177.359 176.519 0.031 0.000 1.344 118 W CA -0.873 56.464 57.345 -0.014 0.000 1.471 118 W CB 0.393 29.880 29.460 0.044 0.000 1.220 118 W HN 0.143 nan 8.180 nan 0.000 0.666 119 E N 0.992 121.395 120.200 0.339 0.000 2.249 119 E HA 0.242 4.592 4.350 -0.000 0.000 0.280 119 E C -1.547 175.165 176.600 0.187 0.000 1.016 119 E CA -0.777 55.749 56.400 0.211 0.000 0.830 119 E CB 1.502 31.298 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.285 123.213 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 -0.000 0.000 0.336 120 F C 0.261 175.791 175.800 -0.450 0.000 1.123 120 F CA -0.843 57.027 58.000 -0.215 0.000 0.964 120 F CB 0.807 39.715 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.093 121.931 118.700 -1.436 0.000 2.365 121 N HA 0.424 5.163 4.740 -0.000 0.000 0.257 121 N C -0.109 174.040 175.510 -2.267 0.000 1.287 121 N CA -0.030 51.794 53.050 -2.044 0.000 0.882 121 N CB 0.950 38.730 38.487 -1.178 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.711 121.986 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.280 122 A C 0.254 177.250 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.413 52.037 -1.752 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.754 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.333 117.509 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.625 4.660 -0.000 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.340 58.389 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.288 107.274 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.198 124 G C 0.922 175.611 174.900 -0.350 0.000 1.242 124 G CA 1.292 46.201 45.100 -0.318 0.000 0.878 124 G HN 1.835 nan 8.290 nan 0.000 0.493 125 G N -0.259 108.234 108.800 -0.510 0.000 2.464 125 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G C 0.800 175.708 174.900 0.013 0.000 1.186 125 G CA 0.257 45.026 45.100 -0.550 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.848 122.224 121.223 0.255 0.000 2.552 126 L HA 0.155 4.495 4.340 -0.000 0.000 0.227 126 L C 2.794 179.718 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.244 0.000 0.858 126 L CB 0.060 42.256 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.398 118.542 119.914 0.043 0.000 2.575 127 V HA -0.050 4.069 4.120 -0.000 0.000 0.242 127 V C 0.926 177.021 176.094 0.001 0.000 1.045 127 V CA 1.997 64.309 62.300 0.019 0.000 1.065 127 V CB 0.534 32.370 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.770 119.607 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 -0.000 0.000 0.282 128 D C 0.665 176.906 176.300 -0.099 0.000 1.558 128 D CA 0.566 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.180 40.941 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.558 109.298 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.174 3.960 -0.000 0.000 0.238 129 G HA3 0.214 4.174 3.960 -0.000 0.000 0.238 129 G C 0.957 175.819 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.139 nan 8.290 nan 0.000 0.582 130 L N 0.434 121.584 121.223 -0.122 0.000 2.027 130 L HA 0.127 4.467 4.340 -0.000 0.000 0.206 130 L C 0.876 177.747 176.870 0.002 0.000 1.074 130 L CA 1.421 56.177 54.840 -0.140 0.000 0.745 130 L CB -1.021 40.876 42.059 -0.270 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.903 114.540 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 131 Y C 0.591 176.747 175.900 0.426 0.000 1.058 131 Y CA -2.315 55.949 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.589 38.460 0.250 0.000 1.295 131 Y HN -0.131 nan 8.280 nan 0.000 0.487 132 F N 2.697 122.939 119.950 0.488 0.000 2.135 132 F HA 0.410 4.937 4.527 -0.000 0.000 0.280 132 F C -1.787 174.157 175.800 0.240 0.000 1.109 132 F CA -0.627 57.593 58.000 0.368 0.000 1.163 132 F CB -1.060 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.894 176.304 177.300 -0.170 0.000 1.236 133 P CA 0.331 63.037 63.100 -0.657 0.000 0.811 133 P CB -0.639 30.828 31.700 -0.389 0.000 0.840 134 W N 4.408 125.651 121.300 -0.095 0.000 2.653 134 W HA 0.216 4.876 4.660 -0.000 0.000 0.391 134 W C 0.741 177.332 176.519 0.120 0.000 0.962 134 W CA -0.447 56.981 57.345 0.138 0.000 1.900 134 W CB -0.651 28.927 29.460 0.197 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.372 120.731 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 135 D C 1.443 177.787 176.300 0.073 0.000 0.969 135 D CA 1.084 55.067 54.000 -0.028 0.000 0.842 135 D CB -0.431 40.260 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.571 120.415 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.276 4.340 -0.000 0.000 0.200 136 Q C 1.549 177.621 176.000 0.120 0.000 0.964 136 Q CA 0.877 56.725 55.803 0.076 0.000 0.855 136 Q CB -0.130 28.648 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.571 121.094 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 137 D C 1.494 177.856 176.300 0.102 0.000 0.972 137 D CA 1.126 55.219 54.000 0.155 0.000 0.835 137 D CB -0.016 40.925 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.196 123.174 122.820 0.264 0.000 2.248 138 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 138 A C 2.132 179.769 177.584 0.089 0.000 1.174 138 A CA 0.582 52.752 52.037 0.221 0.000 0.750 138 A CB -0.455 18.736 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.482 119.776 121.223 0.058 0.000 2.357 139 L HA -0.021 4.318 4.340 -0.000 0.000 0.211 139 L C 2.290 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.124 54.840 0.011 0.000 0.830 139 L CB -0.113 41.953 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.607 120.510 119.914 -0.019 0.000 2.277 140 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.185 64.458 62.300 -0.046 0.000 1.047 140 V CB -1.272 30.534 31.823 -0.029 0.000 0.649 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N 0.077 122.821 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 141 A C 2.330 179.792 177.584 -0.204 0.000 1.186 141 A CA 2.350 54.271 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.333 19.000 -0.173 0.000 0.822 141 A HN 0.489 nan 8.150 nan 0.000 0.444 142 R N 0.098 120.513 120.500 -0.142 0.000 2.073 142 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 142 R C 2.078 178.305 176.300 -0.121 0.000 1.134 142 R CA 2.078 58.101 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.547 119.793 120.400 -0.101 0.000 2.032 143 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 143 K C 1.952 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.631 57.870 56.287 -0.081 0.000 0.927 143 K CB -0.463 32.006 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.688 120.477 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 144 V C 1.836 177.754 176.094 -0.294 0.000 1.067 144 V CA 1.553 63.626 62.300 -0.379 0.000 1.081 144 V CB -0.252 31.161 31.823 -0.684 0.000 0.686 144 V HN 0.430 nan 8.190 nan 0.000 0.468 145 C N 0.032 119.200 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 145 C C 2.513 177.468 174.990 -0.058 0.000 1.427 145 C CA 0.454 59.395 59.018 -0.128 0.000 1.778 145 C CB -0.972 26.670 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.223 121.386 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 146 E C 1.810 178.419 176.600 0.014 0.000 0.979 146 E CA 0.942 57.326 56.400 -0.026 0.000 0.807 146 E CB -0.321 29.360 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.144 119.448 120.570 0.036 0.000 3.680 147 I HA 0.096 4.266 4.170 -0.000 0.000 0.306 147 I C 1.239 177.445 176.117 0.148 0.000 1.260 147 I CA 0.746 62.103 61.300 0.095 0.000 1.201 147 I CB 0.206 38.291 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.708 121.984 120.200 0.127 0.000 2.572 148 E HA 0.249 4.599 4.350 -0.000 0.000 0.220 148 E C 1.174 177.845 176.600 0.118 0.000 0.945 148 E CA 0.519 57.024 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.024 109.868 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.292 149 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.292 149 G C -0.327 174.607 174.900 0.057 0.000 1.079 149 G CA 0.530 45.661 45.100 0.051 0.000 1.026 149 G HN 0.615 nan 8.290 nan 0.000 0.506 150 V N 0.068 120.010 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 150 V C -0.094 175.983 176.094 -0.027 0.000 1.044 150 V CA -0.967 61.364 62.300 0.050 0.000 0.874 150 V CB 1.580 33.489 31.823 0.143 0.000 1.002 150 V HN 0.290 nan 8.190 nan 0.000 0.424 151 D N 3.892 124.250 120.400 -0.071 0.000 2.352 151 D HA 0.501 5.141 4.640 -0.000 0.000 0.238 151 D C 0.274 176.436 176.300 -0.229 0.000 1.286 151 D CA 0.700 54.599 54.000 -0.168 0.000 0.923 151 D CB 1.197 41.863 40.800 -0.223 0.000 1.146 151 D HN 1.014 nan 8.370 nan 0.000 0.471 152 S N -1.157 114.346 115.700 -0.328 0.000 2.570 152 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 152 S C -1.559 172.769 174.600 -0.454 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.737 63.787 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.486 120.620 120.300 -0.277 0.000 2.360 153 Y HA 0.716 5.265 4.550 -0.000 0.000 0.337 153 Y C 0.178 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.687 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.634 39.967 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.986 122.298 120.400 -0.147 0.000 2.316 154 K HA 0.275 4.594 4.320 -0.000 0.000 0.267 154 K C -0.547 175.933 176.600 -0.200 0.000 1.025 154 K CA -0.562 55.611 56.287 -0.190 0.000 0.896 154 K CB 0.480 32.915 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.894 116.255 114.554 -0.321 0.000 3.455 155 T HA 0.169 4.519 4.350 -0.000 0.000 0.286 155 T C 0.235 174.969 174.700 0.057 0.000 1.157 155 T CA -0.655 61.301 62.100 -0.240 0.000 1.090 155 T CB -0.195 68.498 68.868 -0.293 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.485 122.926 120.400 0.068 0.000 2.451 156 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.177 56.527 56.287 0.104 0.000 1.008 156 K CB 0.099 32.643 32.500 0.074 0.000 0.917 156 K HN 0.572 nan 8.250 nan 0.000 0.478 157 D N 1.616 122.111 120.400 0.157 0.000 3.046 157 D HA -0.265 4.375 4.640 -0.000 0.000 0.210 157 D C -0.690 175.776 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.156 39.691 40.800 0.078 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.616 121.667 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 -0.000 0.000 0.370 158 F C -0.160 175.732 175.800 0.153 0.000 1.100 158 F CA -0.897 57.213 58.000 0.184 0.000 1.108 158 F CB 1.124 40.249 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.832 128.647 119.914 -0.165 0.000 2.353 159 V HA 0.533 4.653 4.120 -0.000 0.000 0.264 159 V C -1.428 174.543 176.094 -0.206 0.000 1.049 159 V CA -0.179 62.059 62.300 -0.103 0.000 0.896 159 V CB 0.642 32.364 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.751 127.968 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.076 4.340 -0.000 0.000 0.262 160 L C -0.732 176.036 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.477 54.840 -0.185 0.000 0.817 160 L CB 2.374 44.215 42.059 -0.363 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.579 122.674 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 161 E C 0.510 176.998 176.600 -0.186 0.000 0.923 161 E CA -0.265 56.104 56.400 -0.051 0.000 0.790 161 E CB 1.465 31.266 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.953 111.711 108.800 -0.069 0.000 2.599 162 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.219 162 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.219 162 G C 1.076 175.862 174.900 -0.191 0.000 1.193 162 G CA 0.838 45.891 45.100 -0.080 0.000 0.778 162 G HN 0.627 nan 8.290 nan 0.000 0.589 163 G N -0.008 108.682 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 -0.000 0.000 0.236 163 G HA3 0.284 4.244 3.960 -0.000 0.000 0.236 163 G C 1.114 175.674 174.900 -0.567 0.000 1.324 163 G CA 1.003 45.946 45.100 -0.261 0.000 1.404 163 G HN 0.880 nan 8.290 nan 0.000 0.542 164 S N -0.813 114.523 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.885 4.470 -0.000 0.000 0.248 164 S C 0.308 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.489 57.348 58.200 -0.604 0.000 1.061 164 S CB -0.282 62.557 63.200 -0.601 0.000 1.037 164 S HN 0.622 nan 8.310 nan 0.000 0.584 165 I N -1.351 119.008 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 165 I C -1.575 174.409 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.365 61.300 -0.241 0.000 1.036 165 I CB 1.621 39.490 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.579 123.666 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 166 H C -0.990 174.443 175.328 0.173 0.000 1.109 166 H CA -0.600 55.517 56.048 0.115 0.000 1.192 166 H CB 2.818 32.664 29.762 0.140 0.000 1.555 166 H HN 0.515 nan 8.280 nan 0.000 0.518 167 V N 3.324 123.393 119.914 0.258 0.000 2.914 167 V HA 0.237 4.357 4.120 -0.000 0.000 0.314 167 V C -0.110 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.376 62.300 0.035 0.000 0.963 167 V CB 2.443 34.261 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.450 121.538 120.400 -0.520 0.000 2.342 168 D HA 0.318 4.958 4.640 -0.000 0.000 0.243 168 D C 1.151 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.090 53.767 54.000 -0.539 0.000 0.864 168 D CB 2.159 42.184 40.800 -1.290 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.119 110.879 108.800 -0.066 0.000 2.816 169 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.229 169 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.229 169 G C 0.592 175.458 174.900 -0.058 0.000 1.158 169 G CA 1.360 46.442 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.919 121.074 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 170 E C 0.798 177.352 176.600 -0.078 0.000 1.002 170 E CA -0.496 55.867 56.400 -0.061 0.000 0.841 170 E CB 0.687 30.364 29.700 -0.039 0.000 1.109 170 E HN 0.276 nan 8.360 nan 0.000 0.394 171 G N 2.835 111.608 108.800 -0.045 0.000 1.967 171 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.249 171 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.977 46.058 45.100 -0.032 0.000 0.856 171 G HN 0.457 nan 8.290 nan 0.000 0.422 172 T N -1.590 112.926 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.852 4.350 -0.000 0.000 0.321 172 T C -0.937 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.451 nan 8.240 nan 0.000 0.469 173 V N 3.470 123.410 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 173 V C -1.645 174.516 176.094 0.112 0.000 1.138 173 V CA -1.065 61.279 62.300 0.073 0.000 1.007 173 V CB 2.081 33.897 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.210 127.530 121.223 0.160 0.000 2.313 174 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 174 L C -0.251 176.584 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.465 43.626 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.001 119.770 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.758 4.120 -0.000 0.000 0.317 175 V C 0.076 176.039 176.094 -0.219 0.000 1.070 175 V CA -0.503 61.607 62.300 -0.317 0.000 1.008 175 V CB 1.855 33.318 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.310 116.799 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 -0.000 0.000 0.343 176 T C 0.172 174.949 174.700 0.129 0.000 1.146 176 T CA -0.342 61.760 62.100 0.003 0.000 1.016 176 T CB -0.201 68.668 68.868 0.001 0.000 1.046 176 T HN 1.120 nan 8.240 nan 0.000 0.496 180 L N 1.601 122.895 121.223 0.118 0.000 2.261 180 L HA -0.069 4.271 4.340 -0.000 0.000 0.216 180 L C 1.778 178.710 176.870 0.103 0.000 1.114 180 L CA 1.313 56.211 54.840 0.096 0.000 0.777 180 L CB -0.536 41.615 42.059 0.154 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.014 119.286 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 181 L C 1.302 178.199 176.870 0.043 0.000 1.099 181 L CA 0.270 55.143 54.840 0.056 0.000 0.872 181 L CB -0.626 41.440 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.555 121.618 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.503 4.556 -0.000 0.000 0.326 182 H C -1.429 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.352 55.686 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.833 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.768 178.143 177.300 0.125 0.000 1.147 183 P CA 1.259 64.389 63.100 0.051 0.000 0.790 183 P CB 0.108 31.796 31.700 -0.020 0.000 0.780 184 S N -1.110 114.754 115.700 0.275 0.000 2.768 184 S HA 0.295 4.765 4.470 -0.000 0.000 0.246 184 S C 0.535 175.111 174.600 -0.040 0.000 1.006 184 S CA -0.497 57.746 58.200 0.072 0.000 1.075 184 S CB -0.653 62.544 63.200 -0.006 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.493 121.982 120.500 -0.018 0.000 3.207 185 R HA 0.246 4.586 4.340 -0.000 0.000 0.238 185 R C -1.085 175.140 176.300 -0.125 0.000 1.724 185 R CA 0.017 56.055 56.100 -0.103 0.000 1.079 185 R CB -1.043 29.197 30.300 -0.101 0.000 1.503 185 R HN 0.468 nan 8.270 nan 0.000 0.471 186 N N 2.917 121.550 118.700 -0.112 0.000 2.771 186 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 186 N C -2.149 173.271 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.381 53.050 -0.171 0.000 0.688 186 N CB -0.019 38.229 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C 0.001 177.326 177.300 0.043 0.000 1.357 187 P CA 1.003 64.106 63.100 0.005 0.000 0.839 187 P CB -0.242 31.480 31.700 0.038 0.000 1.356 188 H N -3.231 115.840 119.070 0.001 0.000 2.893 188 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 188 H C 0.092 175.440 175.328 0.034 0.000 1.095 188 H CA -0.557 55.502 56.048 0.018 0.000 1.186 188 H CB -0.167 29.610 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.855 123.794 121.223 -0.475 0.000 2.329 189 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 189 L C 0.327 177.128 176.870 -0.115 0.000 1.014 189 L CA -0.599 54.066 54.840 -0.293 0.000 0.814 189 L CB 1.841 43.682 42.059 -0.363 0.000 1.257 189 L HN 0.519 nan 8.230 nan 0.000 0.424 190 T N -0.739 113.791 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.741 69.600 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.158 120.521 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 191 K C 1.720 178.324 176.600 0.006 0.000 1.046 191 K CA 1.215 57.442 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.649 nan 8.250 nan 0.000 0.458 192 E N 1.092 121.300 120.200 0.013 0.000 2.033 192 E HA -0.149 4.200 4.350 -0.000 0.000 0.189 192 E C 1.592 178.252 176.600 0.100 0.000 0.979 192 E CA 0.955 57.387 56.400 0.054 0.000 0.802 192 E CB -0.422 29.295 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.614 122.068 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 193 D C 2.252 178.665 176.300 0.188 0.000 0.994 193 D CA 0.886 54.956 54.000 0.118 0.000 0.828 193 D CB -0.530 40.327 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.116 121.827 120.570 0.235 0.000 2.194 194 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.292 62.815 61.300 0.372 0.000 1.355 194 I CB -0.317 37.902 38.000 0.365 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.781 121.169 120.200 0.313 0.000 2.077 195 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 195 E C 1.757 178.447 176.600 0.149 0.000 0.989 195 E CA 1.386 57.950 56.400 0.274 0.000 0.800 195 E CB -0.161 29.735 29.700 0.326 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.989 121.464 120.400 0.125 0.000 2.104 196 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.145 55.181 54.000 0.060 0.000 0.830 196 D CB -0.140 40.695 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.911 121.339 120.400 0.047 0.000 1.991 197 K HA -0.055 4.264 4.320 -0.000 0.000 0.212 197 K C 2.306 178.927 176.600 0.036 0.000 1.049 197 K CA 0.637 56.925 56.287 0.001 0.000 0.932 197 K CB -0.735 31.654 32.500 -0.186 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.534 121.777 121.223 0.033 0.000 2.189 198 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 198 L C 2.030 178.923 176.870 0.039 0.000 1.097 198 L CA 1.453 56.322 54.840 0.048 0.000 0.764 198 L CB -0.241 41.819 42.059 0.001 0.000 0.900 198 L HN 0.192 nan 8.230 nan 0.000 0.436 199 K N -0.804 119.599 120.400 0.006 0.000 2.243 199 K HA -0.059 4.260 4.320 -0.000 0.000 0.201 199 K C 1.326 177.872 176.600 -0.091 0.000 1.051 199 K CA 0.800 57.073 56.287 -0.023 0.000 0.970 199 K CB 0.070 32.565 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.227 120.057 120.400 -0.192 0.000 2.240 200 D HA -0.059 4.580 4.640 -0.000 0.000 0.206 200 D C 1.157 177.136 176.300 -0.535 0.000 0.963 200 D CA 1.074 54.828 54.000 -0.410 0.000 0.863 200 D CB 0.168 40.591 40.800 -0.629 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.338 119.902 120.300 -0.100 0.000 2.449 201 Y HA 0.165 4.715 4.550 -0.000 0.000 0.254 201 Y C 1.591 177.459 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.163 0.000 1.272 201 Y CB 0.509 38.867 38.460 -0.171 0.000 1.114 201 Y HN -0.133 nan 8.280 nan 0.000 0.525 202 L N -1.084 120.205 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 202 L C 0.465 177.352 176.870 0.027 0.000 1.070 202 L CA 0.183 55.081 54.840 0.097 0.000 0.888 202 L CB -0.332 41.794 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -1.002 117.692 118.700 -0.010 0.000 2.816 203 N HA -0.173 4.566 4.740 -0.000 0.000 0.247 203 N C -0.582 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.144 53.050 -0.024 0.000 0.687 203 N CB -0.923 37.557 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.238 120.531 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.770 4.460 -0.000 0.000 0.323 204 C C 2.160 177.150 174.990 0.000 0.000 1.205 204 C CA -0.747 58.266 59.018 -0.009 0.000 1.584 204 C CB 0.043 27.779 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.671 120.586 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.183 63.491 62.300 0.013 0.000 1.168 205 V CB -1.009 30.819 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.118 120.303 120.400 0.035 0.000 2.525 206 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 206 K C -1.965 174.667 176.600 0.055 0.000 0.934 206 K CA -0.604 55.719 56.287 0.061 0.000 0.802 206 K CB 3.027 35.566 32.500 0.064 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.950 125.909 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 207 V C -1.481 174.601 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.042 0.000 0.842 207 V CB 1.250 32.997 31.823 -0.126 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.740 128.958 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 208 L C -0.645 176.270 176.870 0.076 0.000 1.074 208 L CA 0.364 55.325 54.840 0.202 0.000 0.817 208 L CB 0.931 43.145 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.511 125.974 121.300 0.271 0.000 2.289 209 W HA 0.506 5.166 4.660 -0.000 0.000 0.342 209 W C -0.066 176.100 176.519 -0.588 0.000 0.958 209 W CA -0.629 56.688 57.345 -0.047 0.000 1.492 209 W CB 0.685 30.132 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.029 122.697 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.097 4.120 -0.000 0.000 0.305 210 V C 1.114 176.994 176.094 -0.356 0.000 1.096 210 V CA 0.154 62.059 62.300 -0.660 0.000 1.130 210 V CB 1.548 33.227 31.823 -0.242 0.000 1.048 210 V HN 0.523 nan 8.190 nan 0.000 0.484 211 K N 0.865 121.074 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.667 4.320 -0.000 0.000 0.203 211 K C -0.710 175.840 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.324 32.724 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.938 118.420 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.024 4.640 -0.000 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.886 42.658 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.439 108.331 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 213 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 213 G C 0.092 174.950 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.056 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.566 117.942 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.567 4.170 -0.000 0.000 0.325 214 I C -0.629 175.420 176.117 -0.113 0.000 1.403 214 I CA -0.134 61.101 61.300 -0.109 0.000 1.169 214 I CB 0.414 38.165 38.000 -0.414 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.105 122.424 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.856 4.640 -0.000 0.000 0.347 215 D C -1.692 174.490 176.300 -0.196 0.000 1.305 215 D CA -1.152 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.023 41.685 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.452 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.141 117.115 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.829 4.550 -0.000 0.000 0.248 217 Y C 1.889 177.689 175.900 -0.167 0.000 1.161 217 Y CA -0.545 57.503 58.100 -0.087 0.000 1.203 217 Y CB -0.040 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.353 120.478 120.200 -0.126 0.000 2.118 218 E HA -0.064 4.286 4.350 -0.000 0.000 0.203 218 E C 1.792 178.132 176.600 -0.433 0.000 0.958 218 E CA 1.206 57.438 56.400 -0.281 0.000 0.957 218 E CB 0.101 29.590 29.700 -0.352 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.846 113.350 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.625 62.208 62.100 -0.862 0.000 1.085 219 T CB -0.179 67.966 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.075 119.570 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 220 N C 0.612 176.063 175.510 -0.099 0.000 1.110 220 N CA 0.983 53.923 53.050 -0.184 0.000 0.699 220 N CB -1.829 36.505 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.246 108.958 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G C -0.117 174.801 174.900 0.031 0.000 1.098 221 G CA 0.289 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.297 117.714 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 -0.000 0.000 0.370 222 H C 1.638 176.926 175.328 -0.067 0.000 1.172 222 H CA 0.034 56.034 56.048 -0.079 0.000 1.426 222 H CB 1.432 31.144 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.281 121.872 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 -0.000 0.000 0.277 223 I C 1.284 177.451 176.117 0.083 0.000 1.243 223 I CA 0.434 61.750 61.300 0.027 0.000 1.459 223 I CB 0.002 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.538 119.888 120.400 0.043 0.000 2.355 224 D HA -0.127 4.513 4.640 -0.000 0.000 0.253 224 D C 0.616 176.984 176.300 0.114 0.000 1.187 224 D CA 0.534 54.628 54.000 0.157 0.000 0.900 224 D CB -0.052 40.839 40.800 0.151 0.000 0.915 224 D HN 0.324 nan 8.370 nan 0.000 0.516 225 D N -1.214 119.217 120.400 0.051 0.000 2.457 225 D HA -0.002 4.638 4.640 -0.000 0.000 0.254 225 D C 2.049 178.324 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.965 41.718 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.260 117.646 119.914 -0.014 0.000 2.922 226 V HA 0.722 4.842 4.120 -0.000 0.000 0.242 226 V C 0.761 176.873 176.094 0.030 0.000 1.094 226 V CA 0.720 63.018 62.300 -0.003 0.000 1.106 226 V CB 0.144 31.963 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.862 121.971 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 227 A C -0.667 176.849 177.584 -0.114 0.000 1.139 227 A CA -0.047 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.255 20.229 19.000 -0.044 0.000 1.285 227 A HN 1.835 nan 8.150 nan 0.000 0.433 228 C N -3.145 116.006 119.300 -0.248 0.000 3.167 228 C HA 0.711 5.170 4.460 -0.000 0.000 0.348 228 C C -1.676 173.131 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.493 0.000 1.204 228 C CB -0.174 26.972 27.740 -0.991 0.000 1.467 228 C HN 1.015 nan 8.230 nan 0.000 0.446 229 F N 2.346 122.222 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 -0.000 0.000 0.363 229 F C 1.545 177.472 175.800 0.211 0.000 1.122 229 F CA -0.693 57.349 58.000 0.070 0.000 1.129 229 F CB 1.247 40.361 39.000 0.190 0.000 1.173 229 F HN 0.639 nan 8.300 nan 0.000 0.489 230 I N 0.483 121.177 120.570 0.208 0.000 3.419 230 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 230 I C 0.495 176.505 176.117 -0.178 0.000 1.268 230 I CA 0.297 61.700 61.300 0.172 0.000 1.414 230 I CB 0.058 37.895 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.709 122.077 120.500 -0.220 0.000 2.833 231 R HA 0.262 4.602 4.340 -0.000 0.000 0.259 231 R C -3.057 173.161 176.300 -0.135 0.000 1.047 231 R CA -1.170 54.577 56.100 -0.589 0.000 0.916 231 R CB 1.406 31.429 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.717 64.835 63.100 0.031 0.000 0.973 232 P CB 0.445 32.161 31.700 0.026 0.000 0.990 233 G N 3.482 112.413 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G C -0.196 174.766 174.900 0.105 0.000 1.106 233 G CA -0.464 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.764 120.974 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 234 E C 0.222 176.707 176.600 -0.192 0.000 1.018 234 E CA -0.112 56.205 56.400 -0.138 0.000 0.840 234 E CB 2.615 32.163 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.462 118.256 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 235 V C -0.689 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.916 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.529 33.034 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.379 122.331 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.290 4.320 -0.000 0.000 0.317 236 A C -0.499 177.064 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.871 52.037 -0.036 0.000 0.866 236 A CB 1.526 20.615 19.000 0.148 0.000 1.329 236 A HN 2.293 nan 8.150 nan 0.000 0.477 237 C N 0.777 120.111 119.300 0.057 0.000 3.259 237 C HA 0.423 4.883 4.460 -0.000 0.000 0.431 237 C C -0.896 174.212 174.990 0.196 0.000 0.967 237 C CA -0.797 58.267 59.018 0.076 0.000 1.175 237 C CB -0.553 27.169 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.717 123.412 120.570 0.208 0.000 2.754 238 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 238 I C -0.758 175.584 176.117 0.376 0.000 1.166 238 I CA 0.185 61.642 61.300 0.261 0.000 1.417 238 I CB 0.631 38.747 38.000 0.194 0.000 1.382 238 I HN 0.780 nan 8.210 nan 0.000 0.588 239 Y N 3.740 124.169 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.982 4.550 -0.000 0.000 0.321 239 Y C -0.715 175.279 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.776 40.381 38.460 0.242 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.485 117.855 114.554 -0.306 0.000 2.906 240 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 240 T C -0.347 174.203 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.423 70.280 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.846 121.191 120.400 -0.092 0.000 2.389 241 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 241 D C -0.148 176.080 176.300 -0.119 0.000 1.055 241 D CA -0.031 53.948 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.194 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.224 120.400 -0.103 0.000 2.356 242 D HA -0.032 4.608 4.640 -0.000 0.000 0.272 242 D C 0.782 176.866 176.300 -0.360 0.000 1.337 242 D CA 0.222 54.127 54.000 -0.157 0.000 0.970 242 D CB 0.573 41.332 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.178 122.226 120.400 -0.587 0.000 2.589 243 K HA -0.049 4.271 4.320 -0.000 0.000 0.192 243 K C 0.518 176.877 176.600 -0.401 0.000 1.029 243 K CA 0.516 56.248 56.287 -0.925 0.000 1.031 243 K CB 0.563 32.657 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.194 119.884 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 -0.000 0.000 0.216 244 E C -0.738 175.849 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.089 0.000 1.037 244 E CB 0.181 29.839 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.757 121.771 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.706 4.556 -0.000 0.000 0.322 245 H C -1.383 173.883 175.328 -0.104 0.000 1.082 245 H CA -1.814 54.181 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.302 177.281 177.300 -0.536 0.000 1.146 246 P CA 1.319 64.008 63.100 -0.684 0.000 0.820 246 P CB 0.121 31.277 31.700 -0.906 0.000 0.778 247 F N -3.380 116.371 119.950 -0.331 0.000 2.695 247 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 247 F C 2.279 178.121 175.800 0.070 0.000 1.091 247 F CA -1.411 56.551 58.000 -0.063 0.000 1.300 247 F CB -1.475 37.539 39.000 0.025 0.000 1.071 247 F HN -0.186 nan 8.300 nan 0.000 0.578 248 Y N 1.950 122.326 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 4.550 -0.000 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.461 58.100 0.077 0.000 1.079 248 Y CB -0.767 37.708 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.440 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 249 Q C 1.977 177.880 176.000 -0.163 0.000 0.987 249 Q CA 2.205 57.815 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.461 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.785 120.959 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 250 E C 1.831 178.435 176.600 0.007 0.000 0.989 250 E CA 1.281 57.678 56.400 -0.006 0.000 0.800 250 E CB -0.290 29.428 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.222 124.056 122.820 0.023 0.000 1.877 251 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.741 53.826 52.037 0.080 0.000 0.620 251 A CB -0.424 18.643 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.449 119.908 120.400 -0.071 0.000 2.025 252 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 252 K C 2.177 178.836 176.600 0.100 0.000 1.049 252 K CA 1.096 57.383 56.287 0.000 0.000 0.933 252 K CB -0.320 31.976 32.500 -0.339 0.000 0.714 252 K HN 0.364 nan 8.250 nan 0.000 0.438 253 A N 0.957 123.784 122.820 0.013 0.000 1.978 253 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.170 253 A CA 2.019 54.092 52.037 0.059 0.000 0.636 253 A CB -0.631 18.374 19.000 0.009 0.000 0.810 253 A HN 0.489 nan 8.150 nan 0.000 0.448 254 A N -1.823 121.083 122.820 0.143 0.000 1.874 254 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 254 A C 2.118 179.861 177.584 0.266 0.000 1.189 254 A CA 1.421 53.564 52.037 0.176 0.000 0.615 254 A CB -0.778 18.293 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.575 121.968 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 255 Y C 1.911 177.871 175.900 0.100 0.000 1.155 255 Y CA 1.956 60.136 58.100 0.133 0.000 1.164 255 Y CB -0.204 38.375 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.751 119.888 120.400 0.399 0.000 2.144 256 D HA -0.220 4.419 4.640 -0.000 0.000 0.199 256 D C 2.074 178.497 176.300 0.207 0.000 0.984 256 D CA 1.482 55.644 54.000 0.270 0.000 0.834 256 D CB -0.759 40.157 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.274 121.276 119.950 0.086 0.000 2.113 257 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 257 F C 2.036 177.848 175.800 0.020 0.000 1.103 257 F CA 0.803 58.835 58.000 0.053 0.000 1.248 257 F CB -0.229 38.803 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.764 122.017 121.223 0.050 0.000 1.970 258 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 258 L C 2.957 179.698 176.870 -0.215 0.000 1.071 258 L CA 2.346 57.106 54.840 -0.133 0.000 0.751 258 L CB -1.537 40.447 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.567 114.038 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.042 59.178 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.746 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.536 120.266 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.629 4.340 -0.000 0.000 0.201 260 Q C -0.068 175.811 176.000 -0.201 0.000 0.910 260 Q CA 0.326 56.057 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.873 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.077 119.711 119.800 -0.276 0.000 2.309 261 Q HA 0.344 4.684 4.340 -0.000 0.000 0.264 261 Q C -0.511 175.400 176.000 -0.149 0.000 1.008 261 Q CA -0.117 55.510 55.803 -0.293 0.000 0.853 261 Q CB 2.392 30.804 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.517 115.020 114.554 -0.086 0.000 2.940 262 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 262 T C -0.474 174.239 174.700 0.021 0.000 1.033 262 T CA -0.552 61.534 62.100 -0.024 0.000 1.033 262 T CB 0.890 69.749 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.791 122.225 120.400 0.057 0.000 2.496 263 D HA 0.598 5.237 4.640 -0.000 0.000 0.283 263 D C 1.551 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.165 40.712 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.405 122.438 122.820 0.039 0.000 1.832 264 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 264 A C 1.927 179.520 177.584 0.016 0.000 1.200 264 A CA 1.266 53.317 52.037 0.023 0.000 0.610 264 A CB -0.886 18.119 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.359 119.047 120.400 0.010 0.000 2.442 265 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 265 K C 1.296 177.901 176.600 0.009 0.000 1.044 265 K CA 0.736 57.027 56.287 0.007 0.000 0.941 265 K CB -0.180 32.321 32.500 0.002 0.000 0.759 265 K HN 0.766 nan 8.250 nan 0.000 0.472 266 G N 1.710 110.519 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 266 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 266 G C -0.041 174.865 174.900 0.010 0.000 1.015 266 G CA -0.080 45.027 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.940 122.447 120.500 0.012 0.000 2.698 267 R HA 0.417 4.756 4.340 -0.000 0.000 0.266 267 R C -2.270 174.036 176.300 0.010 0.000 1.026 267 R CA -0.383 55.722 56.100 0.009 0.000 1.102 267 R CB -0.114 30.192 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.501 177.300 -0.015 0.000 1.244 268 P CA -0.530 62.561 63.100 -0.015 0.000 0.801 268 P CB 0.656 32.344 31.700 -0.021 0.000 1.006 269 L N 2.207 123.405 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 269 L C 1.358 178.181 176.870 -0.079 0.000 1.075 269 L CA 0.147 54.951 54.840 -0.060 0.000 0.839 269 L CB -0.231 41.760 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.646 124.016 120.400 -0.051 0.000 2.021 270 K HA 0.139 4.459 4.320 -0.000 0.000 0.238 270 K C -0.524 176.071 176.600 -0.009 0.000 1.149 270 K CA -0.302 55.973 56.287 -0.019 0.000 1.105 270 K CB -0.045 32.465 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.644 124.502 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 271 V C 0.807 176.900 176.094 -0.001 0.000 1.046 271 V CA 0.250 62.438 62.300 -0.187 0.000 1.126 271 V CB 0.159 31.682 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.245 122.193 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.186 4.556 -0.000 0.000 0.315 272 H C -0.320 174.985 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.903 31.611 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.267 119.837 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 276 V C 0.572 176.871 176.094 0.342 0.000 1.064 276 V CA 0.260 62.789 62.300 0.383 0.000 0.952 276 V CB 1.122 33.155 31.823 0.350 0.000 1.020 276 V HN 1.632 nan 8.190 nan 0.000 0.439 277 T N 0.092 114.861 114.554 0.358 0.000 2.855 277 T HA 0.176 4.525 4.350 -0.000 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.430 62.696 62.100 0.275 0.000 1.104 277 T CB 0.580 69.537 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.339 120.107 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 278 K C -0.043 176.569 176.600 0.019 0.000 1.039 278 K CA 0.265 56.556 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.541 121.747 120.200 0.010 0.000 2.281 279 E HA 0.232 4.581 4.350 -0.000 0.000 0.266 279 E C -2.725 173.783 176.600 -0.154 0.000 0.893 279 E CA -2.154 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.748 31.390 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.034 177.300 -0.347 0.000 1.218 280 P CA -0.340 62.626 63.100 -0.223 0.000 0.780 280 P CB 0.604 32.211 31.700 -0.156 0.000 0.901 281 C N 3.274 122.462 119.300 -0.186 0.000 2.648 281 C HA 0.060 4.520 4.460 -0.000 0.000 0.406 281 C C 0.428 175.519 174.990 0.168 0.000 1.406 281 C CA -0.127 58.865 59.018 -0.043 0.000 1.610 281 C CB -2.286 25.410 27.740 -0.073 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.607 124.017 120.300 0.184 0.000 2.504 282 Y HA 0.254 4.804 4.550 -0.000 0.000 0.351 282 Y C 0.611 176.549 175.900 0.064 0.000 0.988 282 Y CA -0.880 57.286 58.100 0.109 0.000 1.239 282 Y CB 0.011 38.507 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.169 126.474 121.223 0.137 0.000 2.559 283 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 283 L C -0.244 176.506 176.870 -0.200 0.000 1.205 283 L CA 0.931 55.621 54.840 -0.250 0.000 0.907 283 L CB 0.124 42.096 42.059 -0.144 0.000 1.153 283 L HN 0.742 nan 8.230 nan 0.000 0.490 284 Q N 3.483 123.095 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 -0.000 0.000 0.275 284 Q C -0.216 175.702 176.000 -0.137 0.000 1.082 284 Q CA -0.828 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.546 30.242 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.827 119.333 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.061 4.350 -0.000 0.000 0.246 285 E C 0.209 176.784 176.600 -0.042 0.000 1.165 285 E CA 0.795 57.172 56.400 -0.039 0.000 0.726 285 E CB -1.909 27.780 29.700 -0.018 0.000 1.271 285 E HN 0.785 nan 8.360 nan 0.000 0.397 286 A N 0.197 122.982 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.690 53.697 52.037 -0.049 0.000 0.671 286 A CB -0.183 18.778 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.044 122.773 122.820 -0.004 0.000 1.972 287 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 287 A C 2.223 179.841 177.584 0.056 0.000 1.169 287 A CA 2.042 54.092 52.037 0.023 0.000 0.635 287 A CB -1.228 17.782 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.446 288 T N -2.016 112.566 114.554 0.046 0.000 3.284 288 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 288 T C 0.414 175.157 174.700 0.072 0.000 1.144 288 T CA 0.138 62.274 62.100 0.061 0.000 1.021 288 T CB -0.690 68.212 68.868 0.056 0.000 0.984 288 T HN 0.308 nan 8.240 nan 0.000 0.545 289 I N 3.194 123.808 120.570 0.073 0.000 2.313 289 I HA 0.221 4.390 4.170 -0.000 0.000 0.286 289 I C -0.476 175.716 176.117 0.126 0.000 1.091 289 I CA -0.980 60.366 61.300 0.076 0.000 1.216 289 I CB 0.323 38.347 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.395 125.860 120.400 0.109 0.000 2.563 290 D HA -0.087 4.553 4.640 -0.000 0.000 0.229 290 D C -0.525 175.866 176.300 0.152 0.000 1.159 290 D CA 0.954 55.011 54.000 0.096 0.000 0.869 290 D CB 0.395 41.201 40.800 0.011 0.000 1.203 290 D HN 0.370 nan 8.370 nan 0.000 0.478 291 Y N -1.631 118.679 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 -0.000 0.000 0.343 291 Y C -0.079 175.835 175.900 0.024 0.000 0.973 291 Y CA -1.435 56.674 58.100 0.015 0.000 1.064 291 Y CB 0.124 38.588 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.935 110.686 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 301 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 301 G C 0.171 175.024 174.900 -0.079 0.000 0.975 301 G CA 0.935 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.681 nan 8.290 nan 0.000 0.536 305 I N 0.623 121.191 120.570 -0.003 0.000 2.932 305 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.058 62.353 61.300 -0.008 0.000 1.429 305 I CB 0.049 38.011 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.634 127.293 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.764 4.320 -0.000 0.000 0.305 306 A C -0.218 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.705 18.963 19.000 -1.237 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.479 116.073 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.058 4.470 -0.000 0.000 0.298 307 S C 0.284 174.941 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.378 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.342 123.818 120.300 0.293 0.000 2.544 308 Y HA 0.178 4.728 4.550 -0.000 0.000 0.286 308 Y C 1.794 177.904 175.900 0.350 0.000 1.141 308 Y CA 0.050 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.109 38.680 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.057 121.223 0.386 0.000 2.465 309 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 309 L C 0.336 177.186 176.870 -0.034 0.000 1.145 309 L CA 1.218 56.253 54.840 0.325 0.000 0.834 309 L CB -0.606 41.544 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.026 119.782 118.700 0.094 0.000 3.254 310 N HA 0.063 4.803 4.740 -0.000 0.000 0.308 310 N C -0.657 174.893 175.510 0.068 0.000 1.281 310 N CA -0.006 53.062 53.050 0.030 0.000 1.212 310 N CB -0.204 38.369 38.487 0.144 0.000 1.478 310 N HN 0.145 nan 8.380 nan 0.000 0.548 311 F N -0.818 119.141 119.950 0.016 0.000 2.538 311 F HA 0.561 5.087 4.527 -0.000 0.000 0.325 311 F C -0.511 175.273 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.993 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.213 125.529 121.223 0.155 0.000 2.309 312 L HA 0.464 4.803 4.340 -0.000 0.000 0.282 312 L C -0.792 176.117 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.545 43.676 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.832 127.419 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 313 I C 0.710 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.015 61.300 -0.077 0.000 1.228 313 I CB 0.651 38.632 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.229 124.063 119.914 -0.133 0.000 3.596 314 V HA 0.480 4.599 4.120 -0.000 0.000 0.288 314 V C 0.328 176.366 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.536 62.300 -0.094 0.000 1.020 314 V CB 0.803 32.552 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.344 119.032 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 -0.000 0.000 0.271 315 N C 0.629 176.160 175.510 0.033 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.885 39.406 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.007 108.821 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.089 3.960 -0.000 0.000 0.260 316 G HA3 0.129 4.089 3.960 -0.000 0.000 0.260 316 G C 0.212 175.099 174.900 -0.022 0.000 1.025 316 G CA 0.070 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.404 107.162 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 317 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 317 G C -1.322 173.140 174.900 -0.729 0.000 1.507 317 G CA -0.612 43.901 45.100 -0.978 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.957 121.169 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 318 I C -0.797 175.181 176.117 -0.231 0.000 1.100 318 I CA -1.009 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.306 40.121 38.000 -0.308 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.791 127.294 120.570 -0.111 0.000 2.359 319 I HA 0.377 4.547 4.170 -0.000 0.000 0.284 319 I C -0.548 175.597 176.117 0.046 0.000 1.018 319 I CA -0.498 60.788 61.300 -0.023 0.000 1.173 319 I CB 1.171 39.171 38.000 -0.001 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.703 130.942 121.223 0.027 0.000 2.334 320 L HA 0.728 5.068 4.340 -0.000 0.000 0.276 320 L C -2.412 174.466 176.870 0.012 0.000 1.014 320 L CA -1.714 53.164 54.840 0.063 0.000 0.815 320 L CB 2.173 44.237 42.059 0.007 0.000 1.268 320 L HN 0.251 nan 8.230 nan 0.000 0.428 321 P HA 0.149 nan 4.420 nan 0.000 0.275 321 P C -1.623 175.475 177.300 -0.335 0.000 1.227 321 P CA -0.293 62.669 63.100 -0.230 0.000 0.781 321 P CB 0.933 32.438 31.700 -0.325 0.000 0.906 322 Q N 2.858 122.438 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.250 322 Q C -0.109 175.773 176.000 -0.198 0.000 0.991 322 Q CA -0.515 55.163 55.803 -0.208 0.000 0.707 322 Q CB 0.812 29.512 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.158 120.515 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.691 58.802 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.725 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.739 109.648 108.800 0.181 0.000 2.203 324 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 324 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 324 G C -0.520 174.467 174.900 0.146 0.000 1.058 324 G CA 0.066 45.246 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.285 119.236 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 -0.000 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.140 53.975 54.000 0.192 0.000 1.017 325 D CB 0.862 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.024 120.288 120.200 0.106 0.000 2.046 326 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 326 E C 0.466 177.098 176.600 0.053 0.000 0.982 326 E CA 0.758 57.197 56.400 0.064 0.000 0.800 326 E CB 0.012 29.739 29.700 0.045 0.000 0.756 326 E HN 0.440 nan 8.360 nan 0.000 0.449 327 N N 0.736 119.482 118.700 0.077 0.000 2.484 327 N HA -0.035 4.705 4.740 -0.000 0.000 0.245 327 N C 0.044 175.503 175.510 -0.084 0.000 1.184 327 N CA -0.306 52.754 53.050 0.017 0.000 0.884 327 N CB 0.249 38.766 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.589 120.977 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.240 55.192 54.000 -0.081 0.000 0.869 328 D CB 0.326 41.174 40.800 0.079 0.000 1.022 328 D HN 0.032 nan 8.370 nan 0.000 0.461 329 Q N -0.047 119.700 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 329 Q C 1.914 177.845 176.000 -0.114 0.000 0.980 329 Q CA 0.564 56.317 55.803 -0.084 0.000 0.869 329 Q CB -0.344 28.367 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.118 121.023 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 330 L C 1.922 178.677 176.870 -0.192 0.000 1.085 330 L CA 1.941 56.701 54.840 -0.134 0.000 0.755 330 L CB -0.923 41.070 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.236 122.377 122.820 -0.346 0.000 1.877 331 A HA -0.273 4.046 4.320 -0.000 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.018 53.802 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.735 19.000 -0.954 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.497 119.784 120.400 -0.199 0.000 2.147 332 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 332 K C 2.276 178.817 176.600 -0.098 0.000 1.049 332 K CA 1.642 57.854 56.287 -0.125 0.000 0.936 332 K CB -0.147 32.299 32.500 -0.090 0.000 0.722 332 K HN 0.699 nan 8.250 nan 0.000 0.446 333 Q N 0.340 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 333 Q C 2.014 177.973 176.000 -0.068 0.000 0.971 333 Q CA 1.263 57.024 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.182 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.270 58.035 55.803 -0.063 0.000 0.843 334 Q CB -0.425 28.280 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.153 118.703 119.914 -0.098 0.000 2.469 335 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 335 V C 2.200 178.285 176.094 -0.016 0.000 1.064 335 V CA 2.014 64.244 62.300 -0.117 0.000 1.066 335 V CB -0.747 30.920 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.983 120.764 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 336 Q C 1.403 177.406 176.000 0.005 0.000 0.978 336 Q CA 1.399 57.200 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.345 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.445 177.778 177.300 0.055 0.000 1.157 340 P CA 1.617 64.740 63.100 0.037 0.000 0.863 340 P CB 0.058 31.759 31.700 0.000 0.000 0.787 341 D N -0.379 120.059 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 341 D C 0.248 176.602 176.300 0.089 0.000 1.245 341 D CA -0.195 53.845 54.000 0.066 0.000 0.871 341 D CB -0.492 40.340 40.800 0.053 0.000 1.089 341 D HN 0.061 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.518 342 R HA 0.176 4.515 4.340 -0.000 0.000 0.287 342 R C -0.949 175.375 176.300 0.039 0.000 1.135 342 R CA -0.819 55.317 56.100 0.058 0.000 0.967 342 R CB 1.735 32.059 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.979 123.427 120.400 0.080 0.000 2.416 343 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 343 K C -0.589 176.029 176.600 0.031 0.000 1.037 343 K CA -0.007 56.352 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.467 125.393 119.914 0.020 0.000 2.427 344 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 344 V C -0.300 175.810 176.094 0.026 0.000 1.034 344 V CA -0.735 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.603 33.396 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.388 123.318 119.914 0.025 0.000 2.769 345 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 345 V C 0.440 176.549 176.094 0.024 0.000 1.061 345 V CA -0.403 61.939 62.300 0.069 0.000 0.931 345 V CB 2.081 34.006 31.823 0.170 0.000 1.010 345 V HN 0.960 nan 8.190 nan 0.000 0.433 346 G N 1.944 110.756 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.669 3.960 -0.000 0.000 0.311 346 G HA3 0.709 4.669 3.960 -0.000 0.000 0.311 346 G C -1.469 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.528 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.723 121.627 119.914 -0.018 0.000 2.962 347 V HA 0.477 4.596 4.120 -0.000 0.000 0.313 347 V C -0.123 175.949 176.094 -0.037 0.000 1.099 347 V CA -1.362 60.929 62.300 -0.016 0.000 0.971 347 V CB 2.136 33.953 31.823 -0.009 0.000 1.028 347 V HN 0.688 nan 8.190 nan 0.000 0.430 348 R N 2.013 122.506 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.418 4.340 -0.000 0.000 0.174 348 R C 1.020 177.325 176.300 0.008 0.000 1.805 348 R CA 0.249 56.349 56.100 -0.000 0.000 1.368 348 R CB -0.948 29.372 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.737 111.805 114.554 -0.020 0.000 3.366 349 T HA 0.025 4.375 4.350 -0.000 0.000 0.249 349 T C 1.166 175.935 174.700 0.116 0.000 1.028 349 T CA -0.222 61.887 62.100 0.016 0.000 0.938 349 T CB -0.042 68.816 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.920 121.193 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 350 E C 1.942 178.397 176.600 -0.242 0.000 0.982 350 E CA 0.723 57.172 56.400 0.082 0.000 0.809 350 E CB -0.272 29.482 29.700 0.089 0.000 0.756 350 E HN 0.501 nan 8.360 nan 0.000 0.459 351 E N 1.382 121.563 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 351 E C 1.946 178.719 176.600 0.290 0.000 0.996 351 E CA 1.329 57.813 56.400 0.141 0.000 0.832 351 E CB -0.186 29.637 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.646 117.076 120.570 0.252 0.000 3.427 352 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 352 I C 1.877 178.277 176.117 0.472 0.000 1.249 352 I CA 0.674 62.286 61.300 0.521 0.000 1.421 352 I CB 0.102 38.300 38.000 0.330 0.000 1.086 352 I HN 0.033 nan 8.210 nan 0.000 0.448 353 A N 0.634 123.550 122.820 0.160 0.000 2.168 353 A HA -0.045 4.274 4.320 -0.000 0.000 0.215 353 A C 1.628 179.235 177.584 0.038 0.000 1.152 353 A CA 0.824 52.886 52.037 0.042 0.000 0.716 353 A CB -0.879 18.023 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.545 119.863 120.300 0.180 0.000 2.546 354 Y HA 0.164 4.714 4.550 -0.000 0.000 0.287 354 Y C 2.238 178.133 175.900 -0.009 0.000 1.158 354 Y CA 0.084 58.241 58.100 0.094 0.000 1.307 354 Y CB -0.443 38.099 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.250 107.626 108.800 0.126 0.000 3.126 355 G HA2 0.368 4.328 3.960 -0.000 0.000 0.224 355 G HA3 0.368 4.328 3.960 -0.000 0.000 0.224 355 G C 0.690 175.506 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.026 45.100 -0.325 0.000 0.759 355 G HN 0.424 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.951 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 -0.000 0.000 0.272 356 G HA3 0.476 4.436 3.960 -0.000 0.000 0.272 356 G C 0.308 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.040 45.019 45.100 -0.203 0.000 1.197 356 G HN 1.881 nan 8.290 nan 0.000 0.561 357 G N -0.351 108.472 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.443 3.960 -0.000 0.000 0.468 357 G HA3 0.483 4.443 3.960 -0.000 0.000 0.468 357 G C -0.861 174.280 174.900 0.402 0.000 1.523 357 G CA 0.117 45.331 45.100 0.191 0.000 0.972 357 G HN 0.943 nan 8.290 nan 0.000 0.667 358 N N -1.245 117.644 118.700 0.316 0.000 3.091 358 N HA 0.653 5.393 4.740 -0.000 0.000 0.329 358 N C 2.106 177.728 175.510 0.186 0.000 1.430 358 N CA -0.609 52.590 53.050 0.249 0.000 0.755 358 N CB 1.143 39.767 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.078 120.703 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 -0.000 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.769 63.084 61.300 0.026 0.000 1.323 359 I CB -0.411 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.224 119.326 119.070 0.054 0.000 2.333 360 H HA -0.081 4.474 4.556 -0.000 0.000 0.302 360 H C 2.235 177.645 175.328 0.137 0.000 1.075 360 H CA 1.671 57.756 56.048 0.062 0.000 1.348 360 H CB -0.278 29.496 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.870 120.299 119.300 0.215 0.000 2.430 361 C HA 0.007 4.466 4.460 -0.000 0.000 0.288 361 C C 2.200 177.443 174.990 0.421 0.000 1.448 361 C CA 0.973 60.197 59.018 0.342 0.000 1.784 361 C CB -1.501 26.563 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.305 119.371 120.570 0.176 0.000 4.081 362 I HA 0.247 4.416 4.170 -0.000 0.000 0.333 362 I C 0.460 176.605 176.117 0.047 0.000 1.413 362 I CA 0.061 61.391 61.300 0.050 0.000 1.110 362 I CB -0.253 37.569 38.000 -0.296 0.000 1.082 362 I HN 0.223 nan 8.210 nan 0.000 0.402 363 T N -1.102 113.487 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 363 T C -0.734 174.031 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.268 68.868 0.069 0.000 1.214 363 T HN 0.191 nan 8.240 nan 0.000 0.533 364 Q N 1.617 121.532 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.618 4.340 -0.000 0.000 0.236 364 Q C -1.512 174.700 176.000 0.353 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.471 30.375 28.738 0.276 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.704 122.663 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 365 Q C -1.065 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.459 55.462 55.803 0.197 0.000 0.900 365 Q CB 1.674 30.477 28.738 0.109 0.000 1.229 365 Q HN 0.753 nan 8.270 nan 0.000 0.439 366 Q N 3.237 123.019 119.800 -0.030 0.000 2.347 366 Q HA 0.404 4.744 4.340 -0.000 0.000 0.262 366 Q C -2.340 173.517 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.436 55.803 -0.457 0.000 0.867 366 Q CB 1.520 29.996 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.708 176.553 177.300 -0.065 0.000 1.226 367 P CA 0.160 63.218 63.100 -0.069 0.000 0.765 367 P CB 0.827 32.518 31.700 -0.014 0.000 0.835 368 A N 3.342 126.141 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 368 A C 1.252 178.833 177.584 -0.005 0.000 1.113 368 A CA 0.928 52.953 52.037 -0.021 0.000 0.794 368 A CB -0.432 18.562 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.014 112.541 114.554 0.002 0.000 3.451 369 T HA 0.502 4.852 4.350 -0.000 0.000 0.201 369 T C -0.088 174.617 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.986 68.868 0.023 0.000 1.251 369 T HN 1.357 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 370 L CA 0.000 54.846 54.840 0.009 0.000 0.813 370 L CB 0.000 42.063 42.059 0.006 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502