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_I 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 -0.015 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.790 5.106 4.320 -0.006 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.892 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 0.179 nan 8.250 nan 0.000 0.522 4 R N 0.852 121.257 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.615 4.340 -0.006 0.000 0.303 4 R C -0.873 175.284 176.300 -0.238 0.000 1.002 4 R CA -0.872 55.102 56.100 -0.210 0.000 0.884 4 R CB 1.083 31.289 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.360 123.698 120.570 -0.386 0.000 2.556 5 I HA -0.010 4.156 4.170 -0.006 0.000 0.284 5 I C 0.764 176.729 176.117 -0.253 0.000 1.114 5 I CA 0.567 61.645 61.300 -0.370 0.000 1.418 5 I CB 0.487 38.102 38.000 -0.640 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.700 124.033 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.624 4.320 -0.006 0.000 0.213 6 K C 0.323 176.936 176.600 0.022 0.000 1.223 6 K CA -0.170 56.098 56.287 -0.033 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 0.018 0.000 2.205 7 N HA 0.046 4.782 4.740 -0.006 0.000 0.201 7 N C -0.438 175.104 175.510 0.053 0.000 1.128 7 N CA 0.690 53.760 53.050 0.034 0.000 0.867 7 N CB 1.259 39.756 38.487 0.017 0.000 0.996 7 N HN 0.428 nan 8.380 nan 0.000 0.503 8 T N -3.695 110.913 114.554 0.090 0.000 2.841 8 T HA 0.358 4.704 4.350 -0.006 0.000 0.296 8 T C -0.403 174.391 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.591 71.513 68.868 0.090 0.000 1.253 8 T HN -0.220 nan 8.240 nan 0.000 0.511 9 T N 0.640 115.197 114.554 0.005 0.000 2.918 9 T HA 0.541 4.888 4.350 -0.006 0.000 0.286 9 T C -1.905 172.607 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.031 69.637 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 1.375 178.600 177.300 -0.125 0.000 1.152 10 P CA 1.204 64.014 63.100 -0.483 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.546 0.000 0.787 11 K N -0.042 120.253 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.089 4.320 -0.006 0.000 0.208 11 K C 2.016 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.718 57.952 56.287 -0.089 0.000 0.929 11 K CB -0.231 32.193 32.500 -0.126 0.000 0.713 11 K HN 0.171 nan 8.250 nan 0.000 0.439 12 Q N 0.243 120.020 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.221 4.340 -0.006 0.000 0.198 12 Q C 1.412 177.453 176.000 0.069 0.000 0.969 12 Q CA 1.600 57.407 55.803 0.008 0.000 0.838 12 Q CB 0.003 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.030 120.441 120.400 0.118 0.000 2.371 13 D HA 0.051 4.687 4.640 -0.006 0.000 0.221 13 D C 0.452 176.993 176.300 0.401 0.000 0.986 13 D CA 1.016 55.174 54.000 0.263 0.000 0.899 13 D CB -0.003 40.971 40.800 0.289 0.000 0.902 13 D HN 0.423 nan 8.370 nan 0.000 0.530 14 G N -0.067 108.882 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.271 14 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.271 14 G C -0.305 174.619 174.900 0.041 0.000 1.099 14 G CA -0.405 44.763 45.100 0.112 0.000 0.919 14 G HN 0.199 nan 8.290 nan 0.000 0.496 15 F N -0.665 119.273 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.437 4.527 -0.006 0.000 0.324 15 F C 0.686 176.466 175.800 -0.034 0.000 1.061 15 F CA -0.738 57.257 58.000 -0.008 0.000 0.954 15 F CB 1.978 40.988 39.000 0.016 0.000 1.301 15 F HN 0.533 nan 8.300 nan 0.000 0.482 19 G N 0.419 109.003 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.028 3.960 -0.006 0.000 0.239 19 G HA3 0.071 4.028 3.960 -0.006 0.000 0.239 19 G C 0.770 175.192 174.900 -0.798 0.000 1.295 19 G CA 0.375 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 4.087 4.350 -0.006 0.000 0.199 20 E C 1.912 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.891 58.169 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.007 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.664 120.673 119.950 0.098 0.000 2.325 21 F HA 0.175 4.698 4.527 -0.006 0.000 0.299 21 F C 0.896 176.736 175.800 0.067 0.000 1.090 21 F CA 0.035 58.086 58.000 0.086 0.000 1.392 21 F CB -0.849 38.261 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.961 122.230 120.200 0.114 0.000 2.468 22 E HA -0.092 4.254 4.350 -0.006 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.165 56.321 56.400 0.142 0.000 1.016 22 E CB 0.340 30.056 29.700 0.028 0.000 0.980 22 E HN 0.205 nan 8.360 nan 0.000 0.467 23 K N 1.528 121.973 120.400 0.076 0.000 2.448 23 K HA -0.081 4.236 4.320 -0.006 0.000 0.278 23 K C -0.472 176.142 176.600 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 2.849 122.658 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.520 4.340 -0.006 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.794 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 1.121 121.493 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.199 4.320 -0.006 0.000 0.204 25 K C 0.189 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.131 58.385 56.287 -0.055 0.000 0.945 25 K CB 0.406 32.869 32.500 -0.061 0.000 0.722 25 K HN 0.804 nan 8.250 nan 0.000 0.443 26 Q N -1.382 118.358 119.800 -0.100 0.000 2.894 26 Q HA 0.374 4.711 4.340 -0.006 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 0.952 29.525 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.235 120.697 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.679 4.170 -0.006 0.000 0.292 27 I C -1.293 174.736 176.117 -0.147 0.000 1.066 27 I CA -0.591 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.495 39.503 38.000 0.013 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.646 124.911 121.300 -0.057 0.000 3.036 31 W HA 0.381 5.037 4.660 -0.005 0.000 0.337 31 W C -2.884 173.448 176.519 -0.312 0.000 1.055 31 W CA -1.314 55.878 57.345 -0.255 0.000 1.248 31 W CB 2.173 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 -0.026 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 0.818 63.310 63.100 -1.014 0.000 0.768 32 P CB 0.890 31.345 31.700 -2.075 0.000 0.842 33 W N 4.147 125.341 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.742 4.660 -0.005 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 -0.708 28.815 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.335 123.266 120.500 -0.950 0.000 2.522 34 R HA 0.117 4.453 4.340 -0.006 0.000 0.284 34 R C 0.317 176.551 176.300 -0.109 0.000 1.032 34 R CA 0.477 56.134 56.100 -0.738 0.000 1.049 34 R CB 0.289 29.929 30.300 -1.100 0.000 0.956 34 R HN -0.147 nan 8.270 nan 0.000 0.422 35 N N 2.376 121.065 118.700 -0.017 0.000 2.512 35 N HA -0.098 4.639 4.740 -0.006 0.000 0.183 35 N C -0.046 175.479 175.510 0.025 0.000 1.073 35 N CA 0.983 54.067 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 -0.453 119.933 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.557 4.640 -0.006 0.000 0.205 36 D C 1.391 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.880 54.876 54.000 -0.006 0.000 0.851 36 D CB 0.085 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 4.739 4.740 -0.006 0.000 0.224 37 N C -0.589 174.687 175.510 -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 38.738 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.769 125.078 121.300 0.014 0.000 2.391 38 W HA 0.419 5.076 4.660 -0.006 0.000 0.311 38 W C 0.316 176.846 176.519 0.018 0.000 1.087 38 W CA -1.009 56.349 57.345 0.022 0.000 1.209 38 W CB 0.769 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 3.026 123.672 120.500 0.244 0.000 2.707 39 R HA 0.299 4.635 4.340 -0.006 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 0.318 30.667 30.300 0.082 0.000 1.084 39 R HN 0.570 nan 8.270 nan 0.000 0.528 40 L N 1.358 122.641 121.223 0.100 0.000 3.795 40 L HA -0.231 4.106 4.340 -0.006 0.000 0.489 40 L C 1.083 178.010 176.870 0.095 0.000 1.259 40 L CA 1.621 56.514 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 -0.319 108.544 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.268 41 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.388 46.555 45.100 0.112 0.000 0.677 41 G HN 2.377 nan 8.290 nan 0.000 0.532 42 A N -2.572 120.312 122.820 0.107 0.000 3.383 42 A HA -0.261 4.056 4.320 -0.006 0.000 0.264 42 A C 2.005 179.538 177.584 -0.085 0.000 1.154 42 A CA 2.370 54.417 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 0.916 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 4.186 4.320 -0.006 0.000 0.210 43 K C -0.463 176.121 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.411 56.287 0.001 0.000 0.927 43 K CB -1.634 30.894 32.500 0.047 0.000 0.713 43 K HN 0.566 nan 8.250 nan 0.000 0.443 44 P HA -0.092 nan 4.420 nan 0.000 0.214 44 P C 1.355 178.644 177.300 -0.019 0.000 1.162 44 P CA 1.884 65.006 63.100 0.037 0.000 0.879 44 P CB -0.111 31.654 31.700 0.108 0.000 0.786 45 A N -0.466 122.312 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.015 4.320 -0.006 0.000 0.219 45 A C 2.265 179.618 177.584 -0.385 0.000 1.176 45 A CA 1.830 53.734 52.037 -0.222 0.000 0.631 45 A CB -1.432 17.226 19.000 -0.571 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.762 118.725 119.800 -0.521 0.000 2.050 46 Q HA -0.202 4.134 4.340 -0.006 0.000 0.202 46 Q C 2.256 178.042 176.000 -0.357 0.000 0.980 46 Q CA 1.874 57.224 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 4.159 4.320 -0.006 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.130 57.410 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 0.229 123.047 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.207 4.320 -0.006 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 0.018 0.000 0.635 48 A CB -0.549 18.478 19.000 0.045 0.000 0.810 48 A HN 0.322 nan 8.150 nan 0.000 0.445 49 F N -0.946 118.844 119.950 -0.266 0.000 2.234 49 F HA -0.013 4.510 4.527 -0.006 0.000 0.296 49 F C 1.969 177.713 175.800 -0.093 0.000 1.089 49 F CA 1.023 58.871 58.000 -0.253 0.000 1.343 49 F CB -0.432 38.265 39.000 -0.505 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.498 50 L N 0.508 121.806 121.223 0.124 0.000 2.013 50 L HA -0.240 4.096 4.340 -0.006 0.000 0.212 50 L C 2.133 179.065 176.870 0.104 0.000 1.073 50 L CA 1.954 56.902 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 -1.188 119.047 120.200 0.058 0.000 2.007 51 E HA -0.248 4.098 4.350 -0.006 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.480 57.902 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 1.097 120.999 119.914 -0.020 0.000 2.636 52 V HA -0.312 3.804 4.120 -0.006 0.000 0.258 52 V C 1.925 178.015 176.094 -0.007 0.000 1.092 52 V CA 2.100 64.372 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 4.183 4.320 -0.006 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.247 53.320 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 0.628 nan 8.150 nan 0.000 0.448 54 E N 0.106 120.344 120.200 0.062 0.000 2.219 54 E HA -0.190 4.156 4.350 -0.006 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.032 57.465 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 1.209 124.074 122.820 0.076 0.000 1.873 55 A HA -0.142 4.174 4.320 -0.006 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.233 53.346 52.037 0.126 0.000 0.616 55 A CB -0.406 18.662 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 3.992 4.170 -0.006 0.000 0.254 56 I C 2.365 178.599 176.117 0.195 0.000 1.156 56 I CA 1.441 62.883 61.300 0.237 0.000 1.433 56 I CB -1.895 36.171 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.718 117.471 115.700 0.089 0.000 2.390 57 S HA -0.268 4.199 4.470 -0.006 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 0.002 120.112 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.330 4.350 -0.006 0.000 0.199 58 E C 0.884 177.126 176.600 -0.598 0.000 1.069 58 E CA 0.750 56.912 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 0.015 0.000 2.667 59 F HA 0.303 4.826 4.527 -0.006 0.000 0.288 59 F C 0.579 176.372 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.859 58.000 0.004 0.000 1.297 59 F CB 0.640 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 -0.611 119.667 120.200 0.130 0.000 2.432 60 E HA 0.293 4.639 4.350 -0.006 0.000 0.279 60 E C -3.073 173.505 176.600 -0.037 0.000 1.099 60 E CA -2.277 54.141 56.400 0.029 0.000 0.859 60 E CB 1.529 31.250 29.700 0.035 0.000 1.402 60 E HN -0.318 nan 8.360 nan 0.000 0.451 61 P HA 0.177 nan 4.420 nan 0.000 0.277 61 P C -0.507 176.697 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.605 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.672 31.700 -0.178 0.000 0.979 62 V N 1.475 121.291 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.425 4.120 -0.006 0.000 0.302 62 V C 0.410 176.357 176.094 -0.245 0.000 1.038 62 V CA -0.393 61.805 62.300 -0.170 0.000 0.887 62 V CB 1.724 33.505 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.458 119.940 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.892 4.470 -0.006 0.000 0.280 63 S C -0.494 174.045 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.648 58.200 -0.436 0.000 1.138 63 S CB 0.410 62.841 63.200 -1.281 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.550 125.759 121.223 -0.023 0.000 2.295 64 L HA 0.380 4.716 4.340 -0.006 0.000 0.288 64 L C -0.666 176.262 176.870 0.096 0.000 1.079 64 L CA -0.165 54.724 54.840 0.082 0.000 0.830 64 L CB -0.370 41.712 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.694 125.115 119.300 0.202 0.000 2.246 65 C HA 0.621 5.077 4.460 -0.006 0.000 0.329 65 C C 0.292 175.372 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.335 27.563 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.016 121.962 119.914 0.053 0.000 2.715 66 V HA 0.707 4.824 4.120 -0.006 0.000 0.310 66 V C -2.908 173.199 176.094 0.023 0.000 1.054 66 V CA -2.612 59.682 62.300 -0.009 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.429 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 -0.765 62.273 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 1.102 178.357 177.300 -0.075 0.000 1.146 68 P CA 1.375 64.415 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 -1.996 119.163 121.223 -0.107 0.000 2.240 69 L HA -0.078 4.258 4.340 -0.006 0.000 0.211 69 L C 1.096 177.949 176.870 -0.029 0.000 1.106 69 L CA 1.171 55.964 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 -0.094 nan 8.230 nan 0.000 0.446 70 Q N -2.099 117.677 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.421 4.340 -0.006 0.000 0.270 70 Q C 0.587 176.479 176.000 -0.179 0.000 0.861 70 Q CA -0.083 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 1.071 121.240 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.469 4.550 -0.006 0.000 0.288 71 Y C 1.604 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.698 59.654 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 0.156 nan 8.280 nan 0.000 0.497 72 E N 0.339 120.611 120.200 0.119 0.000 2.136 72 E HA -0.336 4.010 4.350 -0.006 0.000 0.202 72 E C 2.041 178.585 176.600 -0.093 0.000 1.019 72 E CA 1.625 58.044 56.400 0.032 0.000 0.819 72 E CB -0.438 29.291 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.260 118.899 118.700 -0.103 0.000 2.039 73 N HA -0.191 4.546 4.740 -0.006 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.254 54.246 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 0.145 nan 8.380 nan 0.000 0.422 74 A N 1.151 123.707 122.820 -0.440 0.000 1.978 74 A HA -0.149 4.168 4.320 -0.006 0.000 0.220 74 A C 2.081 179.407 177.584 -0.431 0.000 1.170 74 A CA 1.049 52.691 52.037 -0.657 0.000 0.636 74 A CB -0.650 17.582 19.000 -1.280 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.770 120.195 121.223 -0.430 0.000 2.156 75 L HA 0.141 4.477 4.340 -0.006 0.000 0.208 75 L C 2.482 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.891 56.538 54.840 -0.322 0.000 0.770 75 L CB -0.693 41.146 42.059 -0.366 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.659 122.083 122.820 -0.129 0.000 2.016 76 A HA -0.078 4.238 4.320 -0.006 0.000 0.217 76 A C 2.363 179.924 177.584 -0.040 0.000 1.162 76 A CA 1.080 53.079 52.037 -0.063 0.000 0.662 76 A CB -0.371 18.605 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.989 119.485 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.403 4.340 -0.006 0.000 0.208 77 R C 1.616 177.919 176.300 0.005 0.000 1.035 77 R CA 0.997 57.102 56.100 0.008 0.000 1.004 77 R CB -0.094 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 2.951 78 V HA -0.081 4.035 4.120 -0.006 0.000 0.255 78 V C 1.785 177.865 176.094 -0.023 0.000 1.088 78 V CA 1.463 63.747 62.300 -0.026 0.000 1.109 78 V CB 0.300 32.083 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.664 115.015 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.386 4.470 -0.006 0.000 0.223 79 S C 1.930 176.524 174.600 -0.009 0.000 1.019 79 S CA 0.585 58.772 58.200 -0.022 0.000 0.937 79 S CB -0.047 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 1.060 121.257 120.200 -0.006 0.000 2.409 80 E HA -0.039 4.308 4.350 -0.006 0.000 0.198 80 E C 0.487 177.092 176.600 0.008 0.000 1.024 80 E CA 0.626 57.029 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 4.680 4.340 -0.006 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.228 55.076 54.840 0.014 0.000 1.054 81 L CB 0.425 42.500 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.058 108.743 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.229 82 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.250 45.348 45.100 -0.004 0.000 0.640 82 G HN 0.538 nan 8.290 nan 0.000 0.510 83 S N -0.396 115.319 115.700 0.024 0.000 3.551 83 S HA -0.168 4.299 4.470 -0.006 0.000 0.547 83 S C 0.611 175.262 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.217 61.985 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.904 122.952 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.962 4.556 -0.006 0.000 0.312 84 H C 1.460 176.762 175.328 -0.043 0.000 1.314 84 H CA 1.756 57.780 56.048 -0.040 0.000 1.962 84 H CB -0.065 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.723 nan 8.280 nan 0.000 0.619 85 N N 0.943 119.445 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.875 4.740 -0.006 0.000 0.264 85 N C -0.897 174.499 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.802 53.050 -0.355 0.000 0.889 85 N CB 0.180 38.349 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.645 122.145 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.466 4.170 -0.006 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 1.085 39.055 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 5.047 4.340 -0.006 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.104 0.000 0.882 87 R CB 1.560 31.801 30.300 -0.098 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.415 125.913 120.570 -0.120 0.000 2.306 88 I HA 0.211 4.377 4.170 -0.006 0.000 0.288 88 I C 0.114 176.230 176.117 -0.001 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.196 38.920 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.128 123.755 120.570 0.096 0.000 2.437 89 I HA 0.545 4.711 4.170 -0.006 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 1.188 39.307 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 0.413 5.149 4.740 -0.006 0.000 0.261 93 N C -0.486 175.286 175.510 0.437 0.000 1.195 93 N CA -0.891 52.305 53.050 0.242 0.000 0.902 93 N CB 0.978 39.630 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.662 119.960 120.400 0.371 0.000 2.234 94 D HA 0.035 4.671 4.640 -0.006 0.000 0.205 94 D C -0.609 175.848 176.300 0.262 0.000 0.962 94 D CA 1.427 55.622 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 -1.685 118.972 120.400 0.428 0.000 2.663 95 D HA 0.312 4.949 4.640 -0.006 0.000 0.233 95 D C -1.416 175.162 176.300 0.464 0.000 1.240 95 D CA -0.598 53.714 54.000 0.520 0.000 0.774 95 D CB 1.591 42.974 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.216 125.111 122.820 0.125 0.000 2.805 96 A HA 0.400 4.716 4.320 -0.006 0.000 0.301 96 A C -0.679 176.600 177.584 -0.508 0.000 1.557 96 A CA -0.176 51.781 52.037 -0.133 0.000 1.254 96 A CB -0.667 18.118 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 0.254 4.910 4.660 -0.006 0.000 0.296 97 W C 0.759 177.412 176.519 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 1.459 122.196 120.570 0.279 0.000 2.462 98 I HA -0.347 3.820 4.170 -0.006 0.000 0.259 98 I C 2.569 178.781 176.117 0.157 0.000 1.156 98 I CA 1.930 63.342 61.300 0.187 0.000 1.417 98 I CB -0.084 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 0.561 121.181 120.500 0.201 0.000 2.096 99 R HA -0.149 4.187 4.340 -0.006 0.000 0.235 99 R C 1.785 178.154 176.300 0.114 0.000 1.127 99 R CA 2.121 58.287 56.100 0.110 0.000 0.968 99 R CB -0.307 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 -0.711 119.812 120.400 0.205 0.000 2.355 100 D HA -0.086 4.550 4.640 -0.006 0.000 0.233 100 D C 2.084 178.350 176.300 -0.057 0.000 0.997 100 D CA 1.377 55.467 54.000 0.150 0.000 0.920 100 D CB -0.687 40.352 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.857 120.941 119.300 -0.360 0.000 2.422 101 C HA 0.200 4.656 4.460 -0.006 0.000 0.279 101 C C 1.836 176.711 174.990 -0.192 0.000 1.305 101 C CA -0.112 58.575 59.018 -0.551 0.000 1.757 101 C CB -1.507 25.699 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.228 110.967 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.328 3.960 -0.006 0.000 0.249 102 G HA3 0.372 4.328 3.960 -0.006 0.000 0.249 102 G C -2.192 172.624 174.900 -0.141 0.000 1.236 102 G CA -0.147 44.894 45.100 -0.098 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 -0.624 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.195 62.608 63.100 -0.496 0.000 0.806 103 P CB 1.415 32.617 31.700 -0.831 0.000 0.984 104 T N 3.777 118.131 114.554 -0.334 0.000 3.029 104 T HA 0.344 4.690 4.350 -0.006 0.000 0.346 104 T C 0.308 174.928 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.925 68.090 68.868 0.246 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 0.326 4.849 4.527 -0.006 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.320 57.710 58.000 0.051 0.000 1.378 105 F CB 0.248 39.290 39.000 0.070 0.000 1.116 105 F HN 0.268 nan 8.300 nan 0.000 0.615 106 L N 0.483 121.910 121.223 0.341 0.000 2.389 106 L HA 0.856 5.193 4.340 -0.006 0.000 0.249 106 L C -1.085 176.015 176.870 0.382 0.000 1.083 106 L CA -1.200 53.828 54.840 0.314 0.000 0.876 106 L CB 2.203 44.445 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 4.457 4.120 -0.006 0.000 0.299 107 V C -1.140 174.817 176.094 -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 0.953 nan 8.190 nan 0.000 0.434 108 N N 2.022 120.344 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.851 4.740 -0.006 0.000 0.196 108 N C 0.080 175.379 175.510 -0.352 0.000 1.114 108 N CA 0.572 53.127 53.050 -0.824 0.000 0.859 108 N CB 0.165 37.850 38.487 -1.338 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.303 120.578 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.481 4.640 -0.006 0.000 0.225 109 D C -0.231 176.009 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.182 39.564 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 4.732 4.320 -0.006 0.000 0.205 110 K C 1.342 177.914 176.600 -0.046 0.000 1.168 110 K CA 0.252 56.492 56.287 -0.078 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 1.045 109.822 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.208 111 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.208 111 G C -0.432 174.483 174.900 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 0.875 121.294 120.400 0.031 0.000 2.443 112 D HA 0.454 5.090 4.640 -0.006 0.000 0.239 112 D C 0.087 176.515 176.300 0.213 0.000 1.136 112 D CA 0.293 54.372 54.000 0.131 0.000 0.879 112 D CB 1.877 42.799 40.800 0.203 0.000 1.195 112 D HN 0.438 nan 8.370 nan 0.000 0.443 113 L N 2.143 123.522 121.223 0.260 0.000 2.343 113 L HA 0.421 4.758 4.340 -0.006 0.000 0.278 113 L C -0.218 176.836 176.870 0.307 0.000 0.996 113 L CA -0.396 54.618 54.840 0.289 0.000 0.831 113 L CB 1.194 43.367 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 5.360 4.340 -0.006 0.000 0.222 114 R C -1.252 175.134 176.300 0.144 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.644 31.795 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 4.776 4.320 -0.006 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 1.210 20.040 19.000 -0.283 0.000 1.288 115 A HN 0.455 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 4.761 4.120 -0.006 0.000 0.291 116 V C -1.360 174.244 176.094 -0.817 0.000 1.018 116 V CA -0.308 61.655 62.300 -0.560 0.000 0.842 116 V CB 1.276 32.598 31.823 -0.835 0.000 0.996 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 D N 6.969 126.986 120.400 -0.637 0.000 2.317 117 D HA 0.364 5.001 4.640 -0.006 0.000 0.234 117 D C -0.386 175.630 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 54.000 -0.487 0.000 0.840 117 D CB 0.648 41.277 40.800 -0.284 0.000 1.078 117 D HN 0.545 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 5.027 4.660 -0.006 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 0.991 121.395 120.200 0.339 0.000 2.249 119 E HA 0.243 4.589 4.350 -0.006 0.000 0.280 119 E C -1.547 175.165 176.600 0.187 0.000 1.016 119 E CA -0.778 55.749 56.400 0.211 0.000 0.830 119 E CB 1.506 31.302 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.280 123.208 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.772 4.527 -0.006 0.000 0.336 120 F C 0.258 175.788 175.800 -0.450 0.000 1.123 120 F CA -0.845 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.810 39.718 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 5.160 4.740 -0.006 0.000 0.257 121 N C -0.111 174.039 175.510 -2.266 0.000 1.287 121 N CA -0.031 51.792 53.050 -2.045 0.000 0.882 121 N CB 0.951 38.731 38.487 -1.178 0.000 1.250 121 N HN 0.839 nan 8.380 nan 0.000 0.507 122 A N 0.711 121.985 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.136 4.320 -0.006 0.000 0.280 122 A C 0.255 177.251 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.412 52.037 -1.753 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.754 0.000 1.034 122 A HN 0.657 nan 8.150 nan 0.000 0.529 123 W N -3.334 117.508 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.622 4.660 -0.006 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.338 58.386 57.345 -0.494 0.000 0.956 123 W CB -2.078 27.119 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.290 107.272 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.236 3.960 -0.006 0.000 0.198 124 G HA3 0.279 4.236 3.960 -0.006 0.000 0.198 124 G C 0.921 175.610 174.900 -0.350 0.000 1.242 124 G CA 1.291 46.200 45.100 -0.318 0.000 0.878 124 G HN 1.834 nan 8.290 nan 0.000 0.493 125 G N -0.260 108.233 108.800 -0.511 0.000 2.464 125 G HA2 -0.036 3.921 3.960 -0.006 0.000 0.216 125 G HA3 -0.036 3.921 3.960 -0.006 0.000 0.216 125 G C 0.799 175.707 174.900 0.014 0.000 1.186 125 G CA 0.256 45.026 45.100 -0.550 0.000 1.010 125 G HN 1.199 nan 8.290 nan 0.000 0.585 126 L N 0.847 122.223 121.223 0.255 0.000 2.552 126 L HA 0.156 4.492 4.340 -0.006 0.000 0.227 126 L C 2.794 179.719 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.244 0.000 0.858 126 L CB 0.061 42.257 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.397 118.543 119.914 0.043 0.000 2.575 127 V HA -0.051 4.065 4.120 -0.006 0.000 0.242 127 V C 0.927 177.022 176.094 0.001 0.000 1.045 127 V CA 1.999 64.311 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 0.462 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 4.882 4.640 -0.006 0.000 0.282 128 D C 0.666 176.906 176.300 -0.099 0.000 1.558 128 D CA 0.566 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.181 40.942 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.556 109.296 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.171 3.960 -0.006 0.000 0.238 129 G HA3 0.214 4.171 3.960 -0.006 0.000 0.238 129 G C 0.956 175.818 174.900 -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 0.429 121.579 121.223 -0.122 0.000 2.027 130 L HA 0.128 4.464 4.340 -0.006 0.000 0.206 130 L C 0.875 177.746 176.870 0.002 0.000 1.074 130 L CA 1.419 56.175 54.840 -0.140 0.000 0.745 130 L CB -1.021 40.877 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.905 114.538 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.981 4.550 -0.006 0.000 0.340 131 Y C 0.590 176.746 175.900 0.426 0.000 1.058 131 Y CA -2.314 55.950 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 2.696 122.939 119.950 0.488 0.000 2.135 132 F HA 0.411 4.934 4.527 -0.006 0.000 0.280 132 F C -1.787 174.157 175.800 0.240 0.000 1.109 132 F CA -0.628 57.593 58.000 0.367 0.000 1.163 132 F CB -1.059 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 -0.041 nan 4.420 nan 0.000 0.264 133 P C -0.896 176.302 177.300 -0.170 0.000 1.236 133 P CA 0.333 63.039 63.100 -0.657 0.000 0.811 133 P CB -0.640 30.827 31.700 -0.390 0.000 0.840 134 W N 4.400 125.643 121.300 -0.095 0.000 2.653 134 W HA 0.216 4.873 4.660 -0.006 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 0.373 120.732 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.424 4.640 -0.006 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.086 55.069 54.000 -0.028 0.000 0.842 135 D CB -0.430 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 0.570 120.414 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.273 4.340 -0.006 0.000 0.200 136 Q C 1.549 177.621 176.000 0.120 0.000 0.964 136 Q CA 0.876 56.725 55.803 0.076 0.000 0.855 136 Q CB -0.129 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 0.572 121.095 120.400 0.206 0.000 2.149 137 D HA -0.044 4.592 4.640 -0.006 0.000 0.201 137 D C 1.493 177.855 176.300 0.102 0.000 0.972 137 D CA 1.126 55.218 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 0.195 123.173 122.820 0.264 0.000 2.248 138 A HA -0.034 4.282 4.320 -0.006 0.000 0.210 138 A C 2.131 179.768 177.584 0.089 0.000 1.174 138 A CA 0.581 52.750 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 -1.483 119.774 121.223 0.058 0.000 2.357 139 L HA -0.021 4.315 4.340 -0.006 0.000 0.211 139 L C 2.289 179.145 176.870 -0.023 0.000 1.075 139 L CA 0.276 55.123 54.840 0.012 0.000 0.830 139 L CB -0.111 41.955 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.608 120.511 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.698 4.120 -0.006 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.187 64.460 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 0.073 122.817 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.037 4.320 -0.006 0.000 0.217 141 A C 2.330 179.792 177.584 -0.203 0.000 1.186 141 A CA 2.349 54.270 52.037 -0.193 0.000 0.624 141 A CB -0.562 18.334 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.097 120.512 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.267 4.340 -0.006 0.000 0.234 142 R C 2.078 178.305 176.300 -0.121 0.000 1.134 142 R CA 2.076 58.099 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 0.552 nan 8.270 nan 0.000 0.433 143 K N -0.545 119.795 120.400 -0.101 0.000 2.032 143 K HA -0.131 4.185 4.320 -0.006 0.000 0.209 143 K C 1.951 178.482 176.600 -0.115 0.000 1.048 143 K CA 1.630 57.868 56.287 -0.081 0.000 0.927 143 K CB -0.462 32.008 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.684 120.474 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.902 4.120 -0.006 0.000 0.252 144 V C 1.836 177.753 176.094 -0.295 0.000 1.067 144 V CA 1.553 63.625 62.300 -0.379 0.000 1.081 144 V CB -0.251 31.162 31.823 -0.684 0.000 0.686 144 V HN 0.429 nan 8.190 nan 0.000 0.468 145 C N 0.034 119.201 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.485 4.460 -0.006 0.000 0.279 145 C C 2.512 177.468 174.990 -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 -0.035 4.311 4.350 -0.006 0.000 0.190 146 E C 1.810 178.418 176.600 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 -1.144 119.447 120.570 0.036 0.000 3.680 147 I HA 0.096 4.263 4.170 -0.006 0.000 0.306 147 I C 1.238 177.443 176.117 0.148 0.000 1.260 147 I CA 0.745 62.102 61.300 0.094 0.000 1.201 147 I CB 0.207 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 1.707 121.984 120.200 0.127 0.000 2.572 148 E HA 0.249 4.596 4.350 -0.006 0.000 0.220 148 E C 1.173 177.844 176.600 0.117 0.000 0.945 148 E CA 0.518 57.023 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 1.023 109.868 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.292 149 G HA3 -0.191 3.765 3.960 -0.006 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 0.616 nan 8.290 nan 0.000 0.506 150 V N 0.063 120.005 119.914 0.047 0.000 2.569 150 V HA 0.594 4.711 4.120 -0.006 0.000 0.301 150 V C -0.096 175.981 176.094 -0.027 0.000 1.044 150 V CA -0.966 61.364 62.300 0.050 0.000 0.874 150 V CB 1.583 33.492 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.888 124.246 120.400 -0.071 0.000 2.352 151 D HA 0.502 5.139 4.640 -0.006 0.000 0.238 151 D C 0.273 176.436 176.300 -0.229 0.000 1.286 151 D CA 0.698 54.597 54.000 -0.168 0.000 0.923 151 D CB 1.200 41.867 40.800 -0.223 0.000 1.146 151 D HN 1.014 nan 8.370 nan 0.000 0.471 152 S N -1.157 114.347 115.700 -0.327 0.000 2.570 152 S HA 0.567 5.033 4.470 -0.006 0.000 0.270 152 S C -1.558 172.770 174.600 -0.454 0.000 1.149 152 S CA -0.979 57.025 58.200 -0.327 0.000 0.837 152 S CB 0.738 63.789 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.484 120.618 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.262 4.550 -0.006 0.000 0.337 153 Y C 0.177 175.864 175.900 -0.355 0.000 1.039 153 Y CA -0.687 57.258 58.100 -0.257 0.000 1.109 153 Y CB 1.635 39.968 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.988 122.300 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.590 4.320 -0.006 0.000 0.267 154 K C -0.546 175.934 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.611 56.287 -0.190 0.000 0.896 154 K CB 0.478 32.913 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 -0.322 0.000 3.455 155 T HA 0.169 4.515 4.350 -0.006 0.000 0.286 155 T C 0.236 174.970 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.241 0.000 1.090 155 T CB -0.196 68.495 68.868 -0.294 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.482 122.923 120.400 0.068 0.000 2.451 156 K HA -0.006 4.311 4.320 -0.006 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.177 56.526 56.287 0.104 0.000 1.008 156 K CB 0.099 32.644 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.616 122.110 120.400 0.157 0.000 3.046 157 D HA -0.265 4.372 4.640 -0.006 0.000 0.210 157 D C -0.690 175.777 176.300 0.277 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.157 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 1.618 121.669 119.950 0.169 0.000 2.308 158 F HA 0.409 4.933 4.527 -0.006 0.000 0.370 158 F C -0.157 175.734 175.800 0.153 0.000 1.100 158 F CA -0.896 57.214 58.000 0.184 0.000 1.108 158 F CB 1.121 40.246 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 0.532 4.649 4.120 -0.006 0.000 0.264 159 V C -1.425 174.545 176.094 -0.205 0.000 1.049 159 V CA -0.178 62.060 62.300 -0.103 0.000 0.896 159 V CB 0.641 32.363 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.749 127.967 121.223 -0.009 0.000 2.409 160 L HA 0.737 5.073 4.340 -0.006 0.000 0.262 160 L C -0.734 176.035 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.375 44.217 42.059 -0.363 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.575 122.670 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.732 4.350 -0.006 0.000 0.271 161 E C 0.510 176.998 176.600 -0.187 0.000 0.923 161 E CA -0.265 56.104 56.400 -0.052 0.000 0.790 161 E CB 1.464 31.265 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.956 111.715 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.219 162 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.219 162 G C 1.076 175.861 174.900 -0.191 0.000 1.193 162 G CA 0.840 45.892 45.100 -0.080 0.000 0.778 162 G HN 0.627 nan 8.290 nan 0.000 0.589 163 G N -0.010 108.680 108.800 -0.183 0.000 3.352 163 G HA2 0.284 4.241 3.960 -0.006 0.000 0.236 163 G HA3 0.284 4.241 3.960 -0.006 0.000 0.236 163 G C 1.113 175.673 174.900 -0.568 0.000 1.324 163 G CA 1.003 45.946 45.100 -0.262 0.000 1.404 163 G HN 0.881 nan 8.290 nan 0.000 0.542 164 S N -0.814 114.522 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.882 4.470 -0.006 0.000 0.248 164 S C 0.306 174.695 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.604 0.000 1.061 164 S CB -0.284 62.556 63.200 -0.601 0.000 1.037 164 S HN 0.622 nan 8.310 nan 0.000 0.584 165 I N -1.354 119.006 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.808 4.170 -0.006 0.000 0.293 165 I C -1.576 174.409 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.365 61.300 -0.241 0.000 1.036 165 I CB 1.620 39.489 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 2.529 166 H HA 0.771 5.323 4.556 -0.006 0.000 0.348 166 H C -0.990 174.443 175.328 0.173 0.000 1.079 166 H CA -0.600 55.517 56.048 0.115 0.000 1.198 166 H CB 2.816 32.663 29.762 0.140 0.000 1.521 166 H HN 0.515 nan 8.280 nan 0.000 0.514 167 V N 3.327 123.396 119.914 0.258 0.000 2.914 167 V HA 0.238 4.354 4.120 -0.006 0.000 0.314 167 V C -0.109 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.376 62.300 0.035 0.000 0.963 167 V CB 2.442 34.260 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.451 121.539 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.955 4.640 -0.006 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 -0.540 0.000 0.864 168 D CB 2.158 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 2.125 110.886 108.800 -0.066 0.000 2.816 169 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.229 169 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.229 169 G C 0.591 175.456 174.900 -0.058 0.000 1.158 169 G CA 1.363 46.445 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.920 121.075 120.200 -0.074 0.000 2.242 170 E HA 0.396 4.742 4.350 -0.006 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.497 55.866 56.400 -0.062 0.000 0.841 170 E CB 0.688 30.365 29.700 -0.039 0.000 1.109 170 E HN 0.278 nan 8.360 nan 0.000 0.394 171 G N 2.835 111.608 108.800 -0.046 0.000 1.967 171 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.249 171 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.977 46.057 45.100 -0.032 0.000 0.856 171 G HN 0.457 nan 8.290 nan 0.000 0.422 172 T N -1.588 112.928 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.849 4.350 -0.006 0.000 0.321 172 T C -0.937 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.485 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 3.473 123.413 119.914 0.044 0.000 3.078 173 V HA 0.699 4.816 4.120 -0.006 0.000 0.311 173 V C -1.645 174.517 176.094 0.113 0.000 1.138 173 V CA -1.065 61.279 62.300 0.073 0.000 1.007 173 V CB 2.081 33.896 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.211 127.530 121.223 0.160 0.000 2.313 174 L HA 0.573 4.909 4.340 -0.006 0.000 0.273 174 L C -0.249 176.586 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.464 43.625 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.002 119.771 119.914 -0.241 0.000 2.966 175 V HA 0.638 4.755 4.120 -0.006 0.000 0.317 175 V C 0.077 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.502 61.608 62.300 -0.316 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 -0.107 0.000 2.963 176 T HA 0.351 4.698 4.350 -0.006 0.000 0.343 176 T C 0.171 174.949 174.700 0.129 0.000 1.146 176 T CA -0.342 61.760 62.100 0.003 0.000 1.016 176 T CB -0.198 68.671 68.868 0.002 0.000 1.046 176 T HN 1.121 nan 8.240 nan 0.000 0.496 180 L N 1.602 122.896 121.223 0.118 0.000 2.261 180 L HA -0.069 4.267 4.340 -0.006 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 -2.013 119.286 121.223 0.127 0.000 2.590 181 L HA 0.135 4.471 4.340 -0.006 0.000 0.227 181 L C 1.303 178.199 176.870 0.043 0.000 1.099 181 L CA 0.270 55.143 54.840 0.056 0.000 0.872 181 L CB -0.628 41.438 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 4.499 4.556 -0.006 0.000 0.326 182 H C -1.428 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.350 55.688 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.832 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 0.769 178.143 177.300 0.124 0.000 1.147 183 P CA 1.263 64.394 63.100 0.050 0.000 0.790 183 P CB 0.107 31.795 31.700 -0.020 0.000 0.780 184 S N -1.111 114.753 115.700 0.274 0.000 2.768 184 S HA 0.295 4.761 4.470 -0.006 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 -0.654 62.543 63.200 -0.005 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 3.190 185 R HA 0.247 4.583 4.340 -0.006 0.000 0.244 185 R C -1.084 175.141 176.300 -0.125 0.000 1.788 185 R CA 0.017 56.055 56.100 -0.103 0.000 1.160 185 R CB -1.042 29.198 30.300 -0.101 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.920 121.553 118.700 -0.111 0.000 2.771 186 N HA -0.127 4.610 4.740 -0.006 0.000 0.249 186 N C -2.149 173.272 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.382 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 0.466 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C 0.001 177.327 177.300 0.043 0.000 1.357 187 P CA 1.004 64.107 63.100 0.005 0.000 0.839 187 P CB -0.242 31.481 31.700 0.038 0.000 1.356 188 H N -3.234 115.837 119.070 0.001 0.000 2.893 188 H HA 0.412 4.964 4.556 -0.006 0.000 0.270 188 H C 0.094 175.443 175.328 0.034 0.000 1.095 188 H CA -0.556 55.502 56.048 0.018 0.000 1.186 188 H CB -0.168 29.608 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.862 123.800 121.223 -0.475 0.000 2.329 189 L HA 0.390 4.727 4.340 -0.006 0.000 0.279 189 L C 0.330 177.131 176.870 -0.115 0.000 1.014 189 L CA -0.597 54.068 54.840 -0.293 0.000 0.814 189 L CB 1.837 43.679 42.059 -0.363 0.000 1.257 189 L HN 0.520 nan 8.230 nan 0.000 0.424 190 T N -0.733 113.797 114.554 -0.040 0.000 2.874 190 T HA 0.225 4.572 4.350 -0.006 0.000 0.281 190 T C 1.044 175.737 174.700 -0.012 0.000 0.994 190 T CA -0.561 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.738 69.597 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.157 120.521 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.177 4.320 -0.006 0.000 0.203 191 K C 1.721 178.325 176.600 0.006 0.000 1.046 191 K CA 1.216 57.443 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.331 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.092 121.300 120.200 0.014 0.000 2.033 192 E HA -0.149 4.197 4.350 -0.006 0.000 0.189 192 E C 1.593 178.253 176.600 0.100 0.000 0.979 192 E CA 0.955 57.387 56.400 0.054 0.000 0.802 192 E CB -0.423 29.294 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.616 122.070 120.400 0.090 0.000 2.092 193 D HA -0.138 4.498 4.640 -0.006 0.000 0.193 193 D C 2.253 178.666 176.300 0.188 0.000 0.994 193 D CA 0.888 54.959 54.000 0.118 0.000 0.828 193 D CB -0.532 40.325 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 0.236 0.000 2.194 194 I HA -0.272 3.894 4.170 -0.006 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.295 62.818 61.300 0.372 0.000 1.355 194 I CB -0.319 37.900 38.000 0.366 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.780 121.168 120.200 0.313 0.000 2.077 195 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 195 E C 1.757 178.447 176.600 0.149 0.000 0.989 195 E CA 1.384 57.948 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 0.990 121.464 120.400 0.125 0.000 2.104 196 D HA -0.178 4.458 4.640 -0.006 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.143 55.179 54.000 0.060 0.000 0.830 196 D CB -0.139 40.695 40.800 0.057 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.913 121.341 120.400 0.047 0.000 1.991 197 K HA -0.056 4.261 4.320 -0.006 0.000 0.212 197 K C 2.306 178.927 176.600 0.036 0.000 1.049 197 K CA 0.638 56.926 56.287 0.001 0.000 0.932 197 K CB -0.736 31.653 32.500 -0.186 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.535 121.778 121.223 0.033 0.000 2.189 198 L HA -0.254 4.083 4.340 -0.006 0.000 0.214 198 L C 2.031 178.925 176.870 0.039 0.000 1.097 198 L CA 1.454 56.323 54.840 0.048 0.000 0.764 198 L CB -0.241 41.818 42.059 0.001 0.000 0.900 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 K N -0.803 119.600 120.400 0.005 0.000 2.243 199 K HA -0.060 4.257 4.320 -0.006 0.000 0.201 199 K C 1.330 177.875 176.600 -0.091 0.000 1.051 199 K CA 0.804 57.077 56.287 -0.023 0.000 0.970 199 K CB 0.068 32.563 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.225 120.059 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.577 4.640 -0.006 0.000 0.206 200 D C 1.159 177.138 176.300 -0.535 0.000 0.963 200 D CA 1.075 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.167 40.590 40.800 -0.630 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 4.711 4.550 -0.006 0.000 0.254 201 Y C 1.592 177.460 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.162 0.000 1.272 201 Y CB 0.508 38.865 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 4.547 4.340 -0.006 0.000 0.235 202 L C 0.464 177.351 176.870 0.027 0.000 1.070 202 L CA 0.181 55.079 54.840 0.097 0.000 0.888 202 L CB -0.334 41.792 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.997 117.697 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.563 4.740 -0.006 0.000 0.247 203 N C -0.582 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.143 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.240 120.533 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.766 4.460 -0.006 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.042 27.777 27.740 -0.008 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.670 120.585 119.914 0.001 0.000 3.444 205 V HA 0.055 4.172 4.120 -0.006 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.181 63.489 62.300 0.013 0.000 1.168 205 V CB -1.011 30.817 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.119 120.302 120.400 0.035 0.000 2.525 206 K HA 0.626 4.942 4.320 -0.006 0.000 0.254 206 K C -1.966 174.667 176.600 0.055 0.000 0.934 206 K CA -0.605 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 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 4.569 4.120 -0.006 0.000 0.291 207 V C -1.482 174.601 176.094 -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 7.741 128.959 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.803 4.340 -0.006 0.000 0.285 208 L C -0.645 176.270 176.870 0.076 0.000 1.074 208 L CA 0.363 55.324 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 4.512 125.975 121.300 0.271 0.000 2.289 209 W HA 0.506 5.162 4.660 -0.006 0.000 0.342 209 W C -0.065 176.101 176.519 -0.587 0.000 0.958 209 W CA -0.628 56.688 57.345 -0.047 0.000 1.492 209 W CB 0.682 30.128 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.025 122.693 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.093 4.120 -0.006 0.000 0.305 210 V C 1.116 176.997 176.094 -0.355 0.000 1.096 210 V CA 0.157 62.062 62.300 -0.659 0.000 1.130 210 V CB 1.549 33.227 31.823 -0.241 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.863 121.071 120.400 -0.319 0.000 2.536 211 K HA 0.346 4.663 4.320 -0.006 0.000 0.203 211 K C -0.707 175.843 176.600 -0.085 0.000 1.063 211 K CA -0.078 56.111 56.287 -0.164 0.000 1.063 211 K CB 0.326 32.725 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.939 118.419 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.021 4.640 -0.006 0.000 0.246 212 D C -1.299 174.974 176.300 -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 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.137 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 4.486 3.960 -0.006 0.000 0.289 213 G HA3 0.529 4.486 3.960 -0.006 0.000 0.289 213 G C 0.091 174.949 174.900 -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 -2.565 117.943 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.564 4.170 -0.006 0.000 0.325 214 I C -0.630 175.419 176.117 -0.113 0.000 1.403 214 I CA -0.136 61.099 61.300 -0.109 0.000 1.169 214 I CB 0.415 38.167 38.000 -0.414 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.109 122.428 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.852 4.640 -0.006 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 1.024 41.686 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.206 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 64.480 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 -3.138 117.117 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.825 4.550 -0.007 0.000 0.248 217 Y C 1.888 177.688 175.900 -0.167 0.000 1.161 217 Y CA -0.544 57.504 58.100 -0.087 0.000 1.203 217 Y CB -0.041 38.386 38.460 -0.055 0.000 1.262 217 Y HN 0.025 nan 8.280 nan 0.000 0.544 218 E N 0.353 120.477 120.200 -0.126 0.000 2.205 218 E HA -0.064 4.283 4.350 -0.006 0.000 0.219 218 E C 1.793 178.133 176.600 -0.433 0.000 0.948 218 E CA 1.205 57.436 56.400 -0.281 0.000 0.993 218 E CB 0.100 29.589 29.700 -0.352 0.000 1.441 218 E HN 0.220 nan 8.360 nan 0.000 0.511 219 T N -0.842 113.354 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.360 4.350 -0.006 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.628 62.211 62.100 -0.862 0.000 1.085 219 T CB -0.181 67.965 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.074 119.569 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.619 4.740 -0.006 0.000 0.248 220 N C 0.612 176.062 175.510 -0.100 0.000 1.110 220 N CA 0.983 53.922 53.050 -0.185 0.000 0.699 220 N CB -1.829 36.504 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.249 108.961 108.800 -0.147 0.000 2.368 221 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.290 221 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.290 221 G C -0.118 174.801 174.900 0.031 0.000 1.098 221 G CA 0.289 45.347 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.295 117.716 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.867 4.556 -0.006 0.000 0.370 222 H C 1.638 176.927 175.328 -0.066 0.000 1.172 222 H CA 0.033 56.034 56.048 -0.079 0.000 1.426 222 H CB 1.433 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 1.288 121.878 120.570 0.034 0.000 3.226 223 I HA -0.152 4.015 4.170 -0.006 0.000 0.277 223 I C 1.283 177.450 176.117 0.083 0.000 1.243 223 I CA 0.434 61.751 61.300 0.027 0.000 1.459 223 I CB 0.002 38.006 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.539 119.887 120.400 0.043 0.000 2.355 224 D HA -0.126 4.510 4.640 -0.006 0.000 0.253 224 D C 0.614 176.983 176.300 0.115 0.000 1.187 224 D CA 0.532 54.626 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 0.323 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 4.634 4.640 -0.006 0.000 0.254 225 D C 2.049 178.324 176.300 -0.041 0.000 1.097 225 D CA 0.608 54.597 54.000 -0.018 0.000 0.870 225 D CB 0.963 41.717 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.256 117.650 119.914 -0.013 0.000 2.922 226 V HA 0.722 4.838 4.120 -0.006 0.000 0.242 226 V C 0.761 176.873 176.094 0.030 0.000 1.094 226 V CA 0.722 63.020 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 -0.864 121.969 122.820 0.022 0.000 2.557 227 A HA 0.894 5.210 4.320 -0.006 0.000 0.292 227 A C -0.667 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 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 -3.140 116.011 119.300 -0.248 0.000 3.167 228 C HA 0.711 5.167 4.460 -0.006 0.000 0.348 228 C C -1.674 173.133 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.493 0.000 1.204 228 C CB -0.172 26.974 27.740 -0.990 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 0.515 5.039 4.527 -0.006 0.000 0.363 229 F C 1.546 177.473 175.800 0.212 0.000 1.122 229 F CA -0.691 57.351 58.000 0.071 0.000 1.129 229 F CB 1.246 40.360 39.000 0.190 0.000 1.173 229 F HN 0.639 nan 8.300 nan 0.000 0.489 230 I N 0.485 121.180 120.570 0.208 0.000 3.419 230 I HA 0.292 4.458 4.170 -0.006 0.000 0.286 230 I C 0.495 176.506 176.117 -0.177 0.000 1.268 230 I CA 0.298 61.701 61.300 0.172 0.000 1.414 230 I CB 0.057 37.895 38.000 -0.271 0.000 1.074 230 I HN 0.521 nan 8.210 nan 0.000 0.457 231 R N 1.707 122.076 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.599 4.340 -0.006 0.000 0.259 231 R C -3.057 173.162 176.300 -0.135 0.000 1.047 231 R CA -1.170 54.577 56.100 -0.589 0.000 0.916 231 R CB 1.404 31.428 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.018 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 1.715 64.834 63.100 0.031 0.000 0.973 232 P CB 0.444 32.160 31.700 0.027 0.000 0.990 233 G N 3.479 112.410 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.200 233 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.200 233 G C -0.197 174.766 174.900 0.105 0.000 1.106 233 G CA -0.465 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 0.763 120.973 120.200 0.016 0.000 2.266 234 E HA 0.558 4.905 4.350 -0.006 0.000 0.277 234 E C 0.222 176.707 176.600 -0.192 0.000 1.018 234 E CA -0.113 56.205 56.400 -0.138 0.000 0.840 234 E CB 2.616 32.164 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.463 118.255 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.052 4.120 -0.006 0.000 0.311 235 V C -0.689 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.165 62.300 -0.367 0.000 1.063 235 V CB 1.529 33.033 31.823 -0.531 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.381 122.329 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.287 4.320 -0.006 0.000 0.317 236 A C -0.499 177.064 177.584 -0.035 0.000 1.134 236 A CA -0.144 51.872 52.037 -0.036 0.000 0.866 236 A CB 1.525 20.614 19.000 0.148 0.000 1.329 236 A HN 2.294 nan 8.150 nan 0.000 0.477 237 C N 0.770 120.103 119.300 0.057 0.000 3.259 237 C HA 0.423 4.879 4.460 -0.006 0.000 0.431 237 C C -0.898 174.209 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.075 0.000 1.175 237 C CB -0.553 27.168 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 0.541 4.707 4.170 -0.006 0.000 0.285 238 I C -0.759 175.584 176.117 0.376 0.000 1.166 238 I CA 0.183 61.639 61.300 0.261 0.000 1.417 238 I CB 0.633 38.749 38.000 0.194 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.736 124.165 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.979 4.550 -0.005 0.000 0.321 239 Y C -0.716 175.278 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.777 40.382 38.460 0.242 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.489 117.859 114.554 -0.307 0.000 2.906 240 T HA 0.337 4.683 4.350 -0.006 0.000 0.295 240 T C -0.347 174.202 174.700 -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 70.279 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.851 121.196 120.400 -0.092 0.000 2.389 241 D HA 0.071 4.708 4.640 -0.006 0.000 0.206 241 D C -0.148 176.081 176.300 -0.119 0.000 1.055 241 D CA -0.030 53.949 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.193 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.223 120.400 -0.103 0.000 2.356 242 D HA -0.031 4.605 4.640 -0.006 0.000 0.272 242 D C 0.781 176.865 176.300 -0.360 0.000 1.337 242 D CA 0.222 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.333 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.180 122.228 120.400 -0.586 0.000 2.589 243 K HA -0.048 4.268 4.320 -0.006 0.000 0.192 243 K C 0.515 176.875 176.600 -0.401 0.000 1.029 243 K CA 0.514 56.246 56.287 -0.925 0.000 1.031 243 K CB 0.564 32.658 32.500 -0.676 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 4.369 4.350 -0.006 0.000 0.216 244 E C -0.741 175.846 176.600 -0.022 0.000 0.986 244 E CA -0.066 56.280 56.400 -0.089 0.000 1.037 244 E CB 0.182 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 2.749 121.763 119.070 -0.093 0.000 2.580 245 H HA 0.151 4.703 4.556 -0.006 0.000 0.322 245 H C -1.384 173.882 175.328 -0.104 0.000 1.082 245 H CA -1.813 54.182 56.048 -0.087 0.000 1.383 245 H CB 1.317 31.064 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.209 nan 4.420 nan 0.000 0.218 246 P C 0.301 177.278 177.300 -0.537 0.000 1.146 246 P CA 1.315 64.005 63.100 -0.684 0.000 0.820 246 P CB 0.121 31.278 31.700 -0.906 0.000 0.778 247 F N -3.379 116.373 119.950 -0.331 0.000 2.695 247 F HA 0.163 4.687 4.527 -0.005 0.000 0.303 247 F C 2.280 178.122 175.800 0.070 0.000 1.091 247 F CA -1.408 56.555 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 -0.187 nan 8.300 nan 0.000 0.578 248 Y N 1.952 122.328 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.155 4.550 -0.006 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.460 58.100 0.077 0.000 1.079 248 Y CB -0.769 37.706 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.439 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.072 4.340 -0.006 0.000 0.206 249 Q C 1.977 177.879 176.000 -0.163 0.000 0.987 249 Q CA 2.204 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 0.790 120.964 120.200 -0.043 0.000 2.077 250 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 250 E C 1.832 178.436 176.600 0.007 0.000 0.989 250 E CA 1.286 57.682 56.400 -0.006 0.000 0.800 250 E CB -0.292 29.426 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.218 124.052 122.820 0.023 0.000 1.877 251 A HA -0.226 4.091 4.320 -0.006 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.742 53.827 52.037 0.080 0.000 0.620 251 A CB -0.425 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 4.257 4.320 -0.006 0.000 0.207 252 K C 2.178 178.838 176.600 0.100 0.000 1.049 252 K CA 1.096 57.383 56.287 0.000 0.000 0.933 252 K CB -0.321 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 0.960 123.788 122.820 0.013 0.000 1.986 253 A HA -0.170 4.146 4.320 -0.006 0.000 0.220 253 A C 2.224 179.890 177.584 0.137 0.000 1.171 253 A CA 2.025 54.098 52.037 0.059 0.000 0.640 253 A CB -0.635 18.370 19.000 0.008 0.000 0.811 253 A HN 0.489 nan 8.150 nan 0.000 0.451 254 A N -1.828 121.077 122.820 0.142 0.000 1.874 254 A HA 0.018 4.334 4.320 -0.006 0.000 0.214 254 A C 2.118 179.862 177.584 0.266 0.000 1.189 254 A CA 1.423 53.565 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 0.601 nan 8.150 nan 0.000 0.443 255 Y N 1.574 121.966 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.316 4.550 -0.006 0.000 0.286 255 Y C 1.909 177.870 175.900 0.100 0.000 1.155 255 Y CA 1.957 60.136 58.100 0.133 0.000 1.164 255 Y CB -0.203 38.376 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.754 119.885 120.400 0.399 0.000 2.144 256 D HA -0.220 4.416 4.640 -0.006 0.000 0.199 256 D C 2.072 178.496 176.300 0.207 0.000 0.984 256 D CA 1.477 55.639 54.000 0.270 0.000 0.834 256 D CB -0.757 40.160 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.273 121.274 119.950 0.086 0.000 2.113 257 F HA -0.160 4.364 4.527 -0.006 0.000 0.297 257 F C 2.034 177.846 175.800 0.020 0.000 1.103 257 F CA 0.800 58.832 58.000 0.053 0.000 1.248 257 F CB -0.227 38.805 39.000 0.054 0.000 0.999 257 F HN -0.182 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 -0.243 4.093 4.340 -0.006 0.000 0.212 258 L C 2.956 179.697 176.870 -0.215 0.000 1.071 258 L CA 2.344 57.105 54.840 -0.133 0.000 0.751 258 L CB -1.537 40.448 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 -0.236 4.230 4.470 -0.006 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.039 59.175 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 0.535 120.265 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.625 4.340 -0.006 0.000 0.201 260 Q C -0.067 175.813 176.000 -0.201 0.000 0.910 260 Q CA 0.327 56.058 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.872 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.073 119.708 119.800 -0.276 0.000 2.309 261 Q HA 0.345 4.681 4.340 -0.006 0.000 0.264 261 Q C -0.513 175.398 176.000 -0.149 0.000 1.008 261 Q CA -0.118 55.510 55.803 -0.292 0.000 0.853 261 Q CB 2.393 30.805 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.510 115.012 114.554 -0.086 0.000 2.940 262 T HA 0.431 4.778 4.350 -0.006 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.552 61.533 62.100 -0.024 0.000 1.033 262 T CB 0.891 69.750 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.788 122.222 120.400 0.057 0.000 2.496 263 D HA 0.597 5.233 4.640 -0.006 0.000 0.283 263 D C 1.552 177.882 176.300 0.051 0.000 1.214 263 D CA -0.080 53.972 54.000 0.088 0.000 1.089 263 D CB -0.167 40.710 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.406 122.437 122.820 0.039 0.000 1.832 264 A HA -0.126 4.190 4.320 -0.006 0.000 0.214 264 A C 1.927 179.521 177.584 0.016 0.000 1.200 264 A CA 1.265 53.316 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 -1.356 119.049 120.400 0.010 0.000 2.442 265 K HA -0.013 4.303 4.320 -0.006 0.000 0.199 265 K C 1.295 177.901 176.600 0.009 0.000 1.044 265 K CA 0.735 57.026 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 1.713 110.521 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.209 266 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.209 266 G C -0.040 174.866 174.900 0.010 0.000 1.015 266 G CA -0.079 45.028 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.941 122.448 120.500 0.012 0.000 2.698 267 R HA 0.417 4.754 4.340 -0.006 0.000 0.266 267 R C -2.270 174.036 176.300 0.010 0.000 1.026 267 R CA -0.386 55.719 56.100 0.009 0.000 1.102 267 R CB -0.111 30.195 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.068 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.502 177.300 -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 2.208 123.407 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.580 4.340 -0.006 0.000 0.287 269 L C 1.359 178.182 176.870 -0.079 0.000 1.075 269 L CA 0.146 54.950 54.840 -0.060 0.000 0.839 269 L CB -0.234 41.757 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.642 124.012 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.455 4.320 -0.006 0.000 0.238 270 K C -0.523 176.072 176.600 -0.009 0.000 1.149 270 K CA -0.301 55.974 56.287 -0.019 0.000 1.105 270 K CB -0.047 32.463 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.640 124.498 119.914 -0.094 0.000 2.673 271 V HA -0.040 4.076 4.120 -0.006 0.000 0.303 271 V C 0.806 176.900 176.094 -0.000 0.000 1.046 271 V CA 0.249 62.437 62.300 -0.187 0.000 1.126 271 V CB 0.162 31.685 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.242 122.189 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.183 4.556 -0.006 0.000 0.315 272 H C -0.321 174.985 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.904 31.612 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 5.025 4.120 -0.006 0.000 0.314 276 V C 0.571 176.871 176.094 0.343 0.000 1.064 276 V CA 0.259 62.789 62.300 0.382 0.000 0.952 276 V CB 1.123 33.157 31.823 0.350 0.000 1.020 276 V HN 1.630 nan 8.190 nan 0.000 0.439 277 T N 0.092 114.860 114.554 0.358 0.000 2.855 277 T HA 0.178 4.524 4.350 -0.006 0.000 0.322 277 T C 0.485 175.248 174.700 0.105 0.000 1.088 277 T CA 0.424 62.689 62.100 0.275 0.000 1.104 277 T CB 0.585 69.542 68.868 0.147 0.000 0.996 277 T HN 0.910 nan 8.240 nan 0.000 0.549 278 K N -0.338 120.107 120.400 0.076 0.000 2.355 278 K HA 0.209 4.525 4.320 -0.006 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 1.542 121.748 120.200 0.010 0.000 2.281 279 E HA 0.231 4.578 4.350 -0.006 0.000 0.266 279 E C -2.724 173.784 176.600 -0.153 0.000 0.893 279 E CA -2.153 54.196 56.400 -0.084 0.000 0.798 279 E CB 1.747 31.388 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.107 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 3.270 122.458 119.300 -0.186 0.000 2.648 281 C HA 0.061 4.517 4.460 -0.006 0.000 0.406 281 C C 0.427 175.518 174.990 0.168 0.000 1.406 281 C CA -0.128 58.864 59.018 -0.043 0.000 1.610 281 C CB -2.285 25.411 27.740 -0.074 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.606 124.016 120.300 0.184 0.000 2.504 282 Y HA 0.255 4.802 4.550 -0.004 0.000 0.351 282 Y C 0.609 176.547 175.900 0.063 0.000 0.988 282 Y CA -0.880 57.285 58.100 0.109 0.000 1.239 282 Y CB 0.015 38.510 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.173 126.478 121.223 0.137 0.000 2.559 283 L HA 0.012 4.349 4.340 -0.006 0.000 0.274 283 L C -0.246 176.504 176.870 -0.200 0.000 1.205 283 L CA 0.927 55.617 54.840 -0.250 0.000 0.907 283 L CB 0.125 42.098 42.059 -0.144 0.000 1.153 283 L HN 0.742 nan 8.230 nan 0.000 0.490 284 Q N 3.484 123.097 119.800 -0.312 0.000 2.359 284 Q HA 0.303 4.639 4.340 -0.006 0.000 0.275 284 Q C -0.217 175.701 176.000 -0.136 0.000 1.082 284 Q CA -0.827 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.547 30.243 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.825 119.335 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.057 4.350 -0.006 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 27.781 29.700 -0.018 0.000 1.271 285 E HN 0.786 nan 8.360 nan 0.000 0.397 286 A N 0.198 122.983 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.431 4.320 -0.006 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.691 53.698 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 -0.046 122.771 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.241 4.320 -0.006 0.000 0.218 287 A C 2.223 179.840 177.584 0.056 0.000 1.169 287 A CA 2.040 54.090 52.037 0.023 0.000 0.635 287 A CB -1.226 17.785 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.445 288 T N -2.016 112.566 114.554 0.046 0.000 3.284 288 T HA 0.284 4.630 4.350 -0.006 0.000 0.252 288 T C 0.414 175.157 174.700 0.072 0.000 1.144 288 T CA 0.137 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 3.197 123.811 120.570 0.073 0.000 2.313 289 I HA 0.220 4.387 4.170 -0.006 0.000 0.286 289 I C -0.475 175.717 176.117 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 5.400 125.865 120.400 0.109 0.000 2.563 290 D HA -0.087 4.550 4.640 -0.006 0.000 0.229 290 D C -0.525 175.866 176.300 0.153 0.000 1.159 290 D CA 0.952 55.010 54.000 0.097 0.000 0.869 290 D CB 0.395 41.202 40.800 0.011 0.000 1.203 290 D HN 0.371 nan 8.370 nan 0.000 0.478 291 Y N -1.636 118.674 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.076 4.550 -0.005 0.000 0.343 291 Y C -0.084 175.831 175.900 0.024 0.000 0.973 291 Y CA -1.434 56.675 58.100 0.015 0.000 1.064 291 Y CB 0.126 38.590 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.930 110.681 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.264 301 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.264 301 G C 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.936 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.682 nan 8.290 nan 0.000 0.536 305 I N 0.624 121.193 120.570 -0.003 0.000 2.932 305 I HA 0.302 4.468 4.170 -0.006 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.056 62.352 61.300 -0.008 0.000 1.429 305 I CB 0.054 38.016 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.632 127.290 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.760 4.320 -0.006 0.000 0.305 306 A C -0.218 177.101 177.584 -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 5.054 4.470 -0.006 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 63.512 63.200 -0.110 0.000 1.028 307 S HN 0.483 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 4.725 4.550 -0.006 0.000 0.286 308 Y C 1.794 177.904 175.900 0.349 0.000 1.141 308 Y CA 0.049 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 0.603 122.058 121.223 0.386 0.000 2.465 309 L HA -0.058 4.279 4.340 -0.006 0.000 0.224 309 L C 0.336 177.186 176.870 -0.034 0.000 1.145 309 L CA 1.219 56.254 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 1.024 119.781 118.700 0.094 0.000 3.254 310 N HA 0.063 4.800 4.740 -0.006 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 -0.817 119.143 119.950 0.016 0.000 2.538 311 F HA 0.561 5.084 4.527 -0.006 0.000 0.325 311 F C -0.513 175.270 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.625 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.994 39.000 -0.026 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.217 125.533 121.223 0.155 0.000 2.309 312 L HA 0.463 4.800 4.340 -0.006 0.000 0.282 312 L C -0.793 176.116 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.543 43.674 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.836 127.423 120.570 0.028 0.000 2.317 313 I HA 0.136 4.302 4.170 -0.006 0.000 0.286 313 I C 0.711 176.787 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.651 38.632 38.000 -0.033 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.234 124.068 119.914 -0.134 0.000 3.596 314 V HA 0.479 4.596 4.120 -0.006 0.000 0.288 314 V C 0.328 176.367 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.802 32.551 31.823 -0.124 0.000 1.243 314 V HN 0.790 nan 8.190 nan 0.000 0.433 315 N N 0.345 119.033 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.280 4.740 -0.006 0.000 0.271 315 N C 0.629 176.159 175.510 0.034 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.884 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 0.008 108.822 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.085 3.960 -0.006 0.000 0.260 316 G HA3 0.129 4.085 3.960 -0.006 0.000 0.260 316 G C 0.212 175.098 174.900 -0.023 0.000 1.025 316 G CA 0.069 45.215 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.403 107.162 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.573 3.960 -0.006 0.000 0.292 317 G HA3 0.616 4.573 3.960 -0.006 0.000 0.292 317 G C -1.323 173.139 174.900 -0.729 0.000 1.507 317 G CA -0.612 43.901 45.100 -0.979 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.952 121.165 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.569 4.170 -0.006 0.000 0.292 318 I C -0.799 175.179 176.117 -0.231 0.000 1.100 318 I CA -1.009 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.307 40.122 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 0.378 4.544 4.170 -0.006 0.000 0.284 319 I C -0.549 175.596 176.117 0.046 0.000 1.018 319 I CA -0.497 60.789 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 9.702 130.941 121.223 0.027 0.000 2.334 320 L HA 0.729 5.065 4.340 -0.006 0.000 0.276 320 L C -2.413 174.464 176.870 0.012 0.000 1.014 320 L CA -1.714 53.163 54.840 0.063 0.000 0.815 320 L CB 2.176 44.240 42.059 0.008 0.000 1.268 320 L HN 0.250 nan 8.230 nan 0.000 0.428 321 P HA 0.150 nan 4.420 nan 0.000 0.275 321 P C -1.625 175.474 177.300 -0.335 0.000 1.227 321 P CA -0.296 62.667 63.100 -0.229 0.000 0.781 321 P CB 0.937 32.442 31.700 -0.324 0.000 0.906 322 Q N 2.857 122.437 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.502 4.340 -0.006 0.000 0.250 322 Q C -0.107 175.774 176.000 -0.198 0.000 0.991 322 Q CA -0.516 55.162 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 0.159 120.517 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.668 4.550 -0.006 0.000 0.293 323 Y C 1.690 177.618 175.900 0.045 0.000 1.133 323 Y CA 0.692 58.803 58.100 0.019 0.000 1.283 323 Y CB 0.293 38.724 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.736 109.645 108.800 0.181 0.000 2.203 324 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.231 324 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.231 324 G C -0.520 174.467 174.900 0.146 0.000 1.058 324 G CA 0.065 45.245 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.284 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.189 4.640 -0.006 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.140 53.976 54.000 0.192 0.000 1.017 325 D CB 0.863 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 0.021 120.285 120.200 0.107 0.000 2.046 326 E HA -0.119 4.228 4.350 -0.006 0.000 0.190 326 E C 0.468 177.099 176.600 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 0.733 119.479 118.700 0.077 0.000 2.484 327 N HA -0.035 4.701 4.740 -0.006 0.000 0.245 327 N C 0.045 175.505 175.510 -0.084 0.000 1.184 327 N CA -0.305 52.755 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 0.590 120.978 120.400 -0.021 0.000 2.107 328 D HA -0.096 4.540 4.640 -0.006 0.000 0.204 328 D C 1.613 177.807 176.300 -0.177 0.000 0.978 328 D CA 1.241 55.193 54.000 -0.081 0.000 0.852 328 D CB 0.325 41.173 40.800 0.079 0.000 1.008 328 D HN 0.032 nan 8.370 nan 0.000 0.458 329 Q N -0.047 119.699 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.271 4.340 -0.006 0.000 0.206 329 Q C 1.914 177.845 176.000 -0.114 0.000 0.980 329 Q CA 0.565 56.318 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 -0.116 121.025 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.326 4.340 -0.006 0.000 0.208 330 L C 1.923 178.678 176.870 -0.191 0.000 1.085 330 L CA 1.943 56.702 54.840 -0.134 0.000 0.755 330 L CB -0.926 41.068 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.234 122.379 122.820 -0.346 0.000 1.877 331 A HA -0.275 4.042 4.320 -0.006 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.023 53.807 52.037 -0.421 0.000 0.620 331 A CB -0.694 17.733 19.000 -0.955 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.499 119.782 120.400 -0.198 0.000 2.147 332 K HA -0.220 4.096 4.320 -0.006 0.000 0.205 332 K C 2.276 178.818 176.600 -0.098 0.000 1.049 332 K CA 1.643 57.855 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 0.339 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.157 4.340 -0.006 0.000 0.198 333 Q C 2.014 177.973 176.000 -0.068 0.000 0.971 333 Q CA 1.262 57.023 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.747 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.183 119.934 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.166 4.340 -0.006 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 -1.156 118.699 119.914 -0.098 0.000 2.469 335 V HA -0.270 3.847 4.120 -0.006 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.012 64.242 62.300 -0.117 0.000 1.066 335 V CB -0.747 30.921 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.983 120.765 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 336 Q C 1.402 177.405 176.000 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 0.443 177.776 177.300 0.055 0.000 1.157 340 P CA 1.617 64.739 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.000 0.000 0.787 341 D N -0.378 120.061 120.400 0.064 0.000 3.038 341 D HA 0.140 4.777 4.640 -0.006 0.000 0.243 341 D C 0.247 176.601 176.300 0.089 0.000 1.245 341 D CA -0.196 53.843 54.000 0.066 0.000 0.871 341 D CB -0.491 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 0.587 121.141 120.500 0.090 0.000 2.518 342 R HA 0.176 4.512 4.340 -0.006 0.000 0.287 342 R C -0.949 175.375 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.058 0.000 0.967 342 R CB 1.736 32.060 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.982 123.430 120.400 0.080 0.000 2.416 343 K HA 0.142 4.458 4.320 -0.006 0.000 0.283 343 K C -0.588 176.030 176.600 0.031 0.000 1.037 343 K CA -0.008 56.351 56.287 0.120 0.000 0.995 343 K CB 0.747 33.420 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.465 125.391 119.914 0.020 0.000 2.427 344 V HA 0.280 4.396 4.120 -0.006 0.000 0.286 344 V C -0.299 175.810 176.094 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 3.387 123.316 119.914 0.025 0.000 2.769 345 V HA 0.884 5.001 4.120 -0.006 0.000 0.312 345 V C 0.440 176.548 176.094 0.024 0.000 1.061 345 V CA -0.403 61.939 62.300 0.069 0.000 0.931 345 V CB 2.079 34.004 31.823 0.170 0.000 1.010 345 V HN 0.961 nan 8.190 nan 0.000 0.433 346 G N 1.945 110.756 108.800 0.019 0.000 2.542 346 G HA2 0.710 4.666 3.960 -0.006 0.000 0.311 346 G HA3 0.710 4.666 3.960 -0.006 0.000 0.311 346 G C -1.470 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.529 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 1.722 121.625 119.914 -0.018 0.000 2.876 347 V HA 0.476 4.593 4.120 -0.006 0.000 0.312 347 V C -0.122 175.950 176.094 -0.037 0.000 1.085 347 V CA -1.362 60.928 62.300 -0.016 0.000 0.945 347 V CB 2.135 33.952 31.823 -0.009 0.000 1.017 347 V HN 0.688 nan 8.190 nan 0.000 0.428 348 R N 2.012 122.505 120.500 -0.012 0.000 4.045 348 R HA 0.077 4.414 4.340 -0.006 0.000 0.174 348 R C 1.023 177.328 176.300 0.008 0.000 1.805 348 R CA 0.251 56.351 56.100 -0.000 0.000 1.368 348 R CB -0.952 29.368 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.739 111.803 114.554 -0.020 0.000 3.366 349 T HA 0.024 4.371 4.350 -0.006 0.000 0.249 349 T C 1.166 175.936 174.700 0.116 0.000 1.028 349 T CA -0.219 61.891 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 -0.117 4.229 4.350 -0.006 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.722 57.171 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 1.382 121.564 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.204 4.350 -0.006 0.000 0.196 351 E C 1.946 178.720 176.600 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 -3.642 117.080 120.570 0.252 0.000 3.427 352 I HA 0.308 4.475 4.170 -0.006 0.000 0.288 352 I C 1.877 178.277 176.117 0.472 0.000 1.249 352 I CA 0.675 62.288 61.300 0.521 0.000 1.421 352 I CB 0.101 38.299 38.000 0.330 0.000 1.086 352 I HN 0.034 nan 8.210 nan 0.000 0.448 353 A N 0.633 123.549 122.820 0.160 0.000 2.168 353 A HA -0.046 4.271 4.320 -0.006 0.000 0.215 353 A C 1.629 179.235 177.584 0.038 0.000 1.152 353 A CA 0.823 52.885 52.037 0.042 0.000 0.716 353 A CB -0.878 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 -0.543 119.865 120.300 0.180 0.000 2.546 354 Y HA 0.164 4.710 4.550 -0.006 0.000 0.287 354 Y C 2.239 178.133 175.900 -0.009 0.000 1.158 354 Y CA 0.084 58.241 58.100 0.094 0.000 1.307 354 Y CB -0.445 38.097 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.251 107.625 108.800 0.126 0.000 3.126 355 G HA2 0.368 4.325 3.960 -0.006 0.000 0.224 355 G HA3 0.368 4.325 3.960 -0.006 0.000 0.224 355 G C 0.689 175.505 174.900 -0.140 0.000 1.142 355 G CA 0.121 45.026 45.100 -0.325 0.000 0.759 355 G HN 0.425 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 4.432 3.960 -0.006 0.000 0.272 356 G HA3 0.476 4.432 3.960 -0.006 0.000 0.272 356 G C 0.308 175.056 174.900 -0.252 0.000 1.100 356 G CA 0.040 45.018 45.100 -0.203 0.000 1.197 356 G HN 1.882 nan 8.290 nan 0.000 0.561 357 G N -0.348 108.475 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.439 3.960 -0.006 0.000 0.468 357 G HA3 0.483 4.439 3.960 -0.006 0.000 0.468 357 G C -0.861 174.281 174.900 0.402 0.000 1.523 357 G CA 0.116 45.331 45.100 0.191 0.000 0.972 357 G HN 0.944 nan 8.290 nan 0.000 0.667 358 N N -1.244 117.646 118.700 0.316 0.000 3.091 358 N HA 0.654 5.390 4.740 -0.006 0.000 0.329 358 N C 2.107 177.728 175.510 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 3.745 4.170 -0.006 0.000 0.249 359 I C 1.882 178.059 176.117 0.100 0.000 1.047 359 I CA 1.768 63.084 61.300 0.026 0.000 1.323 359 I CB -0.410 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 0.223 119.325 119.070 0.054 0.000 2.333 360 H HA -0.081 4.471 4.556 -0.006 0.000 0.302 360 H C 2.235 177.645 175.328 0.137 0.000 1.075 360 H CA 1.668 57.753 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 4.463 4.460 -0.006 0.000 0.288 361 C C 2.200 177.443 174.990 0.421 0.000 1.448 361 C CA 0.972 60.195 59.018 0.342 0.000 1.784 361 C CB -1.500 26.564 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.303 119.373 120.570 0.176 0.000 4.081 362 I HA 0.247 4.413 4.170 -0.006 0.000 0.333 362 I C 0.459 176.605 176.117 0.048 0.000 1.413 362 I CA 0.061 61.391 61.300 0.050 0.000 1.110 362 I CB -0.254 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 -1.102 113.486 114.554 0.057 0.000 2.888 363 T HA 0.722 5.068 4.350 -0.006 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 2.360 71.269 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.618 121.534 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.614 4.340 -0.006 0.000 0.236 364 Q C -1.510 174.701 176.000 0.353 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.470 30.374 28.738 0.277 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.702 122.662 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.718 4.340 -0.006 0.000 0.248 365 Q C -1.064 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.460 55.461 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 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.235 123.016 119.800 -0.031 0.000 2.347 366 Q HA 0.404 4.740 4.340 -0.006 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 1.519 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 -0.707 176.553 177.300 -0.065 0.000 1.226 367 P CA 0.159 63.217 63.100 -0.069 0.000 0.765 367 P CB 0.827 32.519 31.700 -0.014 0.000 0.835 368 A N 3.341 126.140 122.820 -0.035 0.000 2.387 368 A HA 0.317 4.634 4.320 -0.006 0.000 0.251 368 A C 1.252 178.833 177.584 -0.005 0.000 1.113 368 A CA 0.929 52.953 52.037 -0.021 0.000 0.794 368 A CB -0.433 18.561 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.011 112.544 114.554 0.002 0.000 3.451 369 T HA 0.503 4.849 4.350 -0.006 0.000 0.201 369 T C -0.088 174.617 174.700 0.009 0.000 0.965 369 T CA 0.793 62.899 62.100 0.010 0.000 1.088 369 T CB -0.894 67.987 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 4.336 4.340 -0.006 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