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_F 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 -0.014 120.338 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.109 4.320 0.000 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.891 55.337 56.287 -0.099 0.000 1.045 3 K CB 0.930 33.377 32.500 -0.089 0.000 1.400 3 K HN 0.180 nan 8.250 nan 0.000 0.522 4 R N 0.851 121.256 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.619 4.340 0.000 0.000 0.303 4 R C -0.872 175.285 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.083 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 3.359 123.697 120.570 -0.387 0.000 2.556 5 I HA -0.010 4.160 4.170 0.000 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 38.103 38.000 -0.641 0.000 1.394 5 I HN 0.644 nan 8.210 nan 0.000 0.552 6 K N 3.698 124.031 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.628 4.320 0.000 0.000 0.213 6 K C 0.324 176.937 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.033 0.000 1.013 6 K CB 0.157 32.634 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.819 120.530 118.700 0.019 0.000 2.236 7 N HA 0.046 4.786 4.740 0.000 0.000 0.196 7 N C -0.432 175.109 175.510 0.053 0.000 1.114 7 N CA 0.694 53.764 53.050 0.034 0.000 0.859 7 N CB 1.256 39.753 38.487 0.017 0.000 0.982 7 N HN 0.428 nan 8.380 nan 0.000 0.493 8 T N -3.688 110.920 114.554 0.090 0.000 2.841 8 T HA 0.359 4.709 4.350 0.000 0.000 0.296 8 T C -0.402 174.392 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.592 71.515 68.868 0.091 0.000 1.253 8 T HN -0.221 nan 8.240 nan 0.000 0.511 9 T N 0.637 115.194 114.554 0.005 0.000 2.918 9 T HA 0.541 4.891 4.350 0.000 0.000 0.286 9 T C -1.906 172.605 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.034 69.639 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 1.375 178.599 177.300 -0.126 0.000 1.152 10 P CA 1.204 64.014 63.100 -0.484 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.546 0.000 0.787 11 K N -0.043 120.252 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 0.000 0.000 0.208 11 K C 2.016 178.597 176.600 -0.031 0.000 1.048 11 K CA 1.717 57.951 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 0.242 120.019 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 12 Q C 1.410 177.452 176.000 0.069 0.000 0.969 12 Q CA 1.598 57.405 55.803 0.008 0.000 0.838 12 Q CB 0.004 28.742 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.025 120.446 120.400 0.118 0.000 2.371 13 D HA 0.051 4.691 4.640 0.000 0.000 0.221 13 D C 0.451 176.991 176.300 0.400 0.000 0.986 13 D CA 1.015 55.173 54.000 0.263 0.000 0.899 13 D CB -0.004 40.970 40.800 0.289 0.000 0.902 13 D HN 0.422 nan 8.370 nan 0.000 0.530 14 G N -0.063 108.886 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.716 3.960 0.000 0.000 0.271 14 G HA3 -0.244 3.716 3.960 0.000 0.000 0.271 14 G C -0.307 174.618 174.900 0.041 0.000 1.099 14 G CA -0.404 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 -0.666 119.273 119.950 -0.020 0.000 2.593 15 F HA 0.914 5.441 4.527 0.000 0.000 0.320 15 F C 0.685 176.465 175.800 -0.034 0.000 1.060 15 F CA -0.740 57.256 58.000 -0.008 0.000 0.940 15 F CB 1.980 40.989 39.000 0.016 0.000 1.268 15 F HN 0.534 nan 8.300 nan 0.000 0.475 19 G N 0.415 108.999 108.800 -0.360 0.000 2.353 19 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 19 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 19 G C 0.770 175.191 174.900 -0.798 0.000 1.295 19 G CA 0.374 44.956 45.100 -0.863 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.269 121.131 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.090 4.350 0.000 0.000 0.199 20 E C 1.912 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.890 58.168 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.665 120.674 119.950 0.098 0.000 2.325 21 F HA 0.174 4.701 4.527 0.000 0.000 0.299 21 F C 0.897 176.737 175.800 0.067 0.000 1.090 21 F CA 0.036 58.087 58.000 0.086 0.000 1.392 21 F CB -0.851 38.259 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.961 122.229 120.200 0.114 0.000 2.468 22 E HA -0.093 4.257 4.350 0.000 0.000 0.263 22 E C 0.088 176.739 176.600 0.086 0.000 1.192 22 E CA -0.164 56.322 56.400 0.142 0.000 1.016 22 E CB 0.339 30.055 29.700 0.028 0.000 0.980 22 E HN 0.205 nan 8.360 nan 0.000 0.467 23 K N 1.531 121.977 120.400 0.076 0.000 2.448 23 K HA -0.081 4.239 4.320 0.000 0.000 0.278 23 K C -0.472 176.142 176.600 0.023 0.000 1.009 23 K CA 0.384 56.701 56.287 0.051 0.000 0.995 23 K CB 0.315 32.841 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.855 122.664 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 0.000 0.000 0.274 24 Q C -0.178 175.810 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.794 55.803 -0.010 0.000 0.810 24 Q CB 1.745 30.479 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.126 121.498 120.400 -0.046 0.000 2.103 25 K HA -0.118 4.203 4.320 0.000 0.000 0.204 25 K C 0.189 176.742 176.600 -0.079 0.000 1.052 25 K CA 2.134 58.388 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.868 32.500 -0.061 0.000 0.722 25 K HN 0.805 nan 8.250 nan 0.000 0.443 26 Q N -1.384 118.356 119.800 -0.100 0.000 2.894 26 Q HA 0.375 4.715 4.340 0.000 0.000 0.328 26 Q C -1.265 174.657 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.953 29.526 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.233 120.694 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 0.000 0.000 0.292 27 I C -1.293 174.735 176.117 -0.148 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.495 39.504 38.000 0.013 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.648 124.914 121.300 -0.058 0.000 3.036 31 W HA 0.381 5.041 4.660 0.000 0.000 0.337 31 W C -2.883 173.448 176.519 -0.313 0.000 1.055 31 W CA -1.314 55.877 57.345 -0.255 0.000 1.248 31 W CB 2.171 31.576 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.820 63.311 63.100 -1.015 0.000 0.768 32 P CB 0.889 31.342 31.700 -2.077 0.000 0.842 33 W N 4.144 125.338 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 0.000 0.000 0.172 33 W C 0.033 176.647 176.519 0.158 0.000 1.081 33 W CA -0.252 57.103 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 3.332 123.262 120.500 -0.950 0.000 2.522 34 R HA 0.117 4.457 4.340 0.000 0.000 0.284 34 R C 0.316 176.550 176.300 -0.109 0.000 1.032 34 R CA 0.475 56.133 56.100 -0.738 0.000 1.049 34 R CB 0.290 29.930 30.300 -1.099 0.000 0.956 34 R HN -0.147 nan 8.270 nan 0.000 0.422 35 N N 2.368 121.058 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.643 4.740 0.000 0.000 0.183 35 N C -0.047 175.478 175.510 0.024 0.000 1.073 35 N CA 0.979 54.063 53.050 0.057 0.000 0.911 35 N CB 0.010 38.544 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.452 119.933 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 0.000 0.000 0.205 36 D C 1.392 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.880 54.876 54.000 -0.006 0.000 0.851 36 D CB 0.086 40.886 40.800 0.001 0.000 0.943 36 D HN 0.430 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 0.003 4.743 4.740 0.000 0.000 0.224 37 N C -0.590 174.686 175.510 -0.390 0.000 1.092 37 N CA -0.187 52.678 53.050 -0.307 0.000 0.844 37 N CB 0.541 38.739 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.769 125.078 121.300 0.014 0.000 2.391 38 W HA 0.419 5.079 4.660 0.000 0.000 0.311 38 W C 0.314 176.844 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.769 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 3.024 123.670 120.500 0.243 0.000 2.707 39 R HA 0.300 4.640 4.340 0.000 0.000 0.270 39 R C 0.126 176.510 176.300 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 0.569 nan 8.270 nan 0.000 0.528 40 L N 1.359 122.642 121.223 0.100 0.000 3.795 40 L HA -0.231 4.109 4.340 0.000 0.000 0.489 40 L C 1.084 178.011 176.870 0.095 0.000 1.259 40 L CA 1.622 56.514 54.840 0.088 0.000 0.765 40 L CB -2.373 39.734 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.313 108.549 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.905 3.960 0.000 0.000 0.268 41 G HA3 -0.055 3.905 3.960 0.000 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.389 46.556 45.100 0.112 0.000 0.677 41 G HN 2.378 nan 8.290 nan 0.000 0.532 42 A N -2.573 120.312 122.820 0.107 0.000 3.383 42 A HA -0.261 4.059 4.320 0.000 0.000 0.264 42 A C 2.004 179.537 177.584 -0.085 0.000 1.154 42 A CA 2.369 54.416 52.037 0.017 0.000 1.179 42 A CB -1.577 17.375 19.000 -0.080 0.000 1.133 42 A HN 0.916 nan 8.150 nan 0.000 0.933 43 K N -0.447 119.953 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 0.000 0.000 0.210 43 K C -0.464 176.119 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.631 30.898 32.500 0.047 0.000 0.713 43 K HN 0.566 nan 8.250 nan 0.000 0.443 44 P HA -0.091 nan 4.420 nan 0.000 0.214 44 P C 1.354 178.643 177.300 -0.018 0.000 1.162 44 P CA 1.880 65.002 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 -0.462 122.316 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.018 4.320 0.000 0.000 0.219 45 A C 2.264 179.618 177.584 -0.384 0.000 1.176 45 A CA 1.830 53.734 52.037 -0.221 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 -0.763 118.724 119.800 -0.521 0.000 2.050 46 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 46 Q C 2.256 178.042 176.000 -0.357 0.000 0.980 46 Q CA 1.873 57.223 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.574 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.183 120.505 120.400 -0.129 0.000 2.103 47 K HA -0.157 4.163 4.320 0.000 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.130 57.411 56.287 -0.010 0.000 0.930 47 K CB -0.107 32.406 32.500 0.022 0.000 0.716 47 K HN 0.190 nan 8.250 nan 0.000 0.444 48 A N 0.230 123.047 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 0.000 0.000 0.218 48 A C 1.819 179.406 177.584 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 -0.945 118.846 119.950 -0.266 0.000 2.234 49 F HA -0.013 4.514 4.527 0.000 0.000 0.296 49 F C 1.969 177.714 175.800 -0.093 0.000 1.089 49 F CA 1.024 58.872 58.000 -0.253 0.000 1.343 49 F CB -0.434 38.263 39.000 -0.505 0.000 1.040 49 F HN 0.228 nan 8.300 nan 0.000 0.498 50 L N 0.509 121.806 121.223 0.125 0.000 2.013 50 L HA -0.240 4.100 4.340 0.000 0.000 0.212 50 L C 2.133 179.065 176.870 0.104 0.000 1.073 50 L CA 1.954 56.903 54.840 0.181 0.000 0.753 50 L CB -0.766 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 -1.192 119.043 120.200 0.058 0.000 2.007 51 E HA -0.248 4.102 4.350 0.000 0.000 0.194 51 E C 2.193 178.807 176.600 0.023 0.000 0.999 51 E CA 1.477 57.900 56.400 0.037 0.000 0.811 51 E CB -0.760 28.954 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.099 121.001 119.914 -0.020 0.000 2.636 52 V HA -0.312 3.808 4.120 0.000 0.000 0.258 52 V C 1.927 178.016 176.094 -0.007 0.000 1.092 52 V CA 2.101 64.373 62.300 -0.047 0.000 1.110 52 V CB -0.438 31.286 31.823 -0.166 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.724 122.111 122.820 0.026 0.000 1.850 53 A HA -0.134 4.186 4.320 0.000 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.249 53.321 52.037 0.059 0.000 0.609 53 A CB -0.710 18.358 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.106 120.343 120.200 0.062 0.000 2.219 54 E HA -0.190 4.160 4.350 0.000 0.000 0.198 54 E C 1.956 178.591 176.600 0.060 0.000 0.998 54 E CA 1.033 57.466 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.208 124.074 122.820 0.076 0.000 1.873 55 A HA -0.142 4.178 4.320 0.000 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.235 53.348 52.037 0.126 0.000 0.616 55 A CB -0.407 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 3.996 4.170 0.000 0.000 0.254 56 I C 2.366 178.600 176.117 0.195 0.000 1.156 56 I CA 1.442 62.884 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 1.715 117.468 115.700 0.089 0.000 2.390 57 S HA -0.268 4.202 4.470 0.000 0.000 0.234 57 S C 1.673 176.267 174.600 -0.009 0.000 1.063 57 S CA 2.299 60.520 58.200 0.034 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 4.334 4.350 0.000 0.000 0.199 58 E C 0.885 177.126 176.600 -0.598 0.000 1.069 58 E CA 0.750 56.913 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.934 120.893 119.950 0.015 0.000 2.667 59 F HA 0.303 4.830 4.527 0.000 0.000 0.288 59 F C 0.580 176.373 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.860 58.000 0.004 0.000 1.297 59 F CB 0.640 39.640 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.607 119.671 120.200 0.131 0.000 2.432 60 E HA 0.293 4.643 4.350 0.000 0.000 0.279 60 E C -3.072 173.506 176.600 -0.037 0.000 1.099 60 E CA -2.278 54.140 56.400 0.029 0.000 0.859 60 E CB 1.530 31.252 29.700 0.035 0.000 1.402 60 E HN -0.318 nan 8.360 nan 0.000 0.451 61 P HA 0.176 nan 4.420 nan 0.000 0.277 61 P C -0.507 176.698 177.300 -0.159 0.000 1.240 61 P CA -0.404 62.606 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.671 31.700 -0.178 0.000 0.979 62 V N 1.484 121.301 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 0.000 0.000 0.302 62 V C 0.412 176.359 176.094 -0.245 0.000 1.038 62 V CA -0.392 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.724 33.506 31.823 -0.070 0.000 0.991 62 V HN 0.467 nan 8.190 nan 0.000 0.434 63 S N 4.455 119.937 115.700 -0.364 0.000 2.505 63 S HA 0.425 4.895 4.470 0.000 0.000 0.280 63 S C -0.494 174.045 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.647 58.200 -0.436 0.000 1.138 63 S CB 0.409 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 4.546 125.755 121.223 -0.023 0.000 2.295 64 L HA 0.379 4.719 4.340 0.000 0.000 0.288 64 L C -0.664 176.264 176.870 0.096 0.000 1.079 64 L CA -0.164 54.725 54.840 0.082 0.000 0.830 64 L CB -0.374 41.709 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 0.620 5.080 4.460 0.000 0.000 0.329 65 C C 0.292 175.373 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.338 27.560 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.017 121.963 119.914 0.053 0.000 2.715 66 V HA 0.707 4.827 4.120 0.000 0.000 0.310 66 V C -2.908 173.200 176.094 0.023 0.000 1.054 66 V CA -2.612 59.683 62.300 -0.008 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.554 nan 8.190 nan 0.000 0.437 67 P HA 0.214 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.766 62.272 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 1.101 178.356 177.300 -0.075 0.000 1.146 68 P CA 1.374 64.414 63.100 -0.100 0.000 0.813 68 P CB -0.143 31.476 31.700 -0.135 0.000 0.778 69 L N -1.995 119.163 121.223 -0.107 0.000 2.240 69 L HA -0.078 4.262 4.340 0.000 0.000 0.211 69 L C 1.096 177.949 176.870 -0.029 0.000 1.106 69 L CA 1.170 55.963 54.840 -0.078 0.000 0.793 69 L CB -0.392 41.593 42.059 -0.123 0.000 0.927 69 L HN -0.094 nan 8.230 nan 0.000 0.446 70 Q N -2.100 117.677 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 0.000 0.000 0.270 70 Q C 0.587 176.479 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.692 55.803 -0.047 0.000 1.098 70 Q CB 0.184 28.951 28.738 0.050 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.072 121.241 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 71 Y C 1.605 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.699 59.655 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 4.014 4.350 0.000 0.000 0.202 72 E C 2.042 178.586 176.600 -0.094 0.000 1.019 72 E CA 1.626 58.045 56.400 0.032 0.000 0.819 72 E CB -0.439 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 0.262 118.900 118.700 -0.103 0.000 2.039 73 N HA -0.191 4.549 4.740 0.000 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.255 54.247 53.050 -0.097 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 1.150 123.705 122.820 -0.441 0.000 1.978 74 A HA -0.149 4.171 4.320 0.000 0.000 0.220 74 A C 2.081 179.406 177.584 -0.431 0.000 1.170 74 A CA 1.050 52.693 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.582 19.000 -1.281 0.000 0.810 74 A HN 0.450 nan 8.150 nan 0.000 0.448 75 L N -0.777 120.188 121.223 -0.430 0.000 2.156 75 L HA 0.143 4.483 4.340 0.000 0.000 0.208 75 L C 2.481 179.250 176.870 -0.167 0.000 1.095 75 L CA 1.887 56.534 54.840 -0.322 0.000 0.770 75 L CB -0.692 41.148 42.059 -0.367 0.000 0.914 75 L HN 0.290 nan 8.230 nan 0.000 0.439 76 A N -0.658 122.084 122.820 -0.130 0.000 2.016 76 A HA -0.078 4.242 4.320 0.000 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.078 53.077 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 -0.987 119.487 120.500 -0.043 0.000 2.173 77 R HA 0.066 4.406 4.340 0.000 0.000 0.208 77 R C 1.619 177.922 176.300 0.005 0.000 1.035 77 R CA 1.000 57.105 56.100 0.008 0.000 1.004 77 R CB -0.096 30.245 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.006 119.898 119.914 -0.036 0.000 2.951 78 V HA -0.082 4.039 4.120 0.000 0.000 0.255 78 V C 1.786 177.866 176.094 -0.023 0.000 1.088 78 V CA 1.464 63.748 62.300 -0.026 0.000 1.109 78 V CB 0.298 32.081 31.823 -0.067 0.000 0.724 78 V HN 0.206 nan 8.190 nan 0.000 0.471 79 S N -0.667 115.012 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.389 4.470 0.000 0.000 0.223 79 S C 1.931 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.585 58.772 58.200 -0.022 0.000 0.937 79 S CB -0.048 63.134 63.200 -0.030 0.000 0.788 79 S HN 0.712 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 -0.040 4.310 4.350 0.000 0.000 0.198 80 E C 0.486 177.091 176.600 0.008 0.000 1.024 80 E CA 0.629 57.032 56.400 0.004 0.000 0.861 80 E CB 0.050 29.756 29.700 0.010 0.000 0.788 80 E HN 0.437 nan 8.360 nan 0.000 0.521 81 L N -0.219 121.010 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 0.000 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.227 55.075 54.840 0.014 0.000 1.054 81 L CB 0.426 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 -0.057 108.744 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 3.960 0.000 0.000 0.229 82 G HA3 -0.368 3.592 3.960 0.000 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.250 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 -0.394 115.320 115.700 0.024 0.000 3.551 83 S HA -0.167 4.303 4.470 0.000 0.000 0.547 83 S C 0.610 175.261 174.600 0.085 0.000 0.699 83 S CA 1.548 59.766 58.200 0.030 0.000 1.399 83 S CB -1.218 61.985 63.200 0.004 0.000 0.922 83 S HN 1.847 nan 8.310 nan 0.000 0.818 84 H N 3.905 122.952 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 0.000 0.000 0.312 84 H C 1.460 176.762 175.328 -0.043 0.000 1.314 84 H CA 1.755 57.779 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.723 nan 8.280 nan 0.000 0.619 85 N N 0.946 119.448 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 0.000 0.000 0.264 85 N C -0.896 174.501 175.510 -0.190 0.000 1.238 85 N CA -0.034 52.803 53.050 -0.355 0.000 0.889 85 N CB 0.179 38.348 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.643 122.143 120.570 -0.116 0.000 2.339 86 I HA 0.300 4.470 4.170 0.000 0.000 0.290 86 I C 0.119 176.175 176.117 -0.100 0.000 0.994 86 I CA -0.970 60.272 61.300 -0.096 0.000 1.191 86 I CB 1.088 39.058 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.791 126.220 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.050 4.340 0.000 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.104 0.000 0.882 87 R CB 1.560 31.801 30.300 -0.099 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.416 125.914 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.380 4.170 0.000 0.000 0.288 88 I C 0.115 176.232 176.117 -0.001 0.000 1.036 88 I CA -0.729 60.467 61.300 -0.173 0.000 1.221 88 I CB 1.194 38.919 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.129 123.756 120.570 0.096 0.000 2.437 89 I HA 0.545 4.715 4.170 0.000 0.000 0.298 89 I C 0.169 176.448 176.117 0.269 0.000 0.984 89 I CA -0.572 60.855 61.300 0.210 0.000 1.214 89 I CB 1.189 39.308 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.360 118.407 118.700 0.113 0.000 2.636 93 N HA 0.414 5.154 4.740 0.000 0.000 0.261 93 N C -0.486 175.286 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.979 39.631 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.663 119.959 120.400 0.371 0.000 2.234 94 D HA 0.035 4.675 4.640 0.000 0.000 0.205 94 D C -0.610 175.848 176.300 0.262 0.000 0.962 94 D CA 1.427 55.622 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.025 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.683 118.974 120.400 0.429 0.000 2.663 95 D HA 0.312 4.952 4.640 0.000 0.000 0.233 95 D C -1.415 175.164 176.300 0.464 0.000 1.240 95 D CA -0.598 53.715 54.000 0.520 0.000 0.774 95 D CB 1.591 42.975 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.223 125.118 122.820 0.125 0.000 2.805 96 A HA 0.399 4.719 4.320 0.000 0.000 0.301 96 A C -0.676 176.603 177.584 -0.508 0.000 1.557 96 A CA -0.173 51.783 52.037 -0.134 0.000 1.254 96 A CB -0.668 18.116 19.000 -0.359 0.000 1.114 96 A HN 0.453 nan 8.150 nan 0.000 0.553 97 W N 2.329 123.869 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 0.000 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.571 57.003 57.345 0.382 0.000 2.078 97 W CB -0.028 29.778 29.460 0.576 0.000 1.618 97 W HN 0.626 nan 8.180 nan 0.000 0.497 98 I N 1.460 122.198 120.570 0.279 0.000 2.462 98 I HA -0.347 3.823 4.170 0.000 0.000 0.259 98 I C 2.570 178.782 176.117 0.157 0.000 1.156 98 I CA 1.932 63.344 61.300 0.187 0.000 1.417 98 I CB -0.083 38.045 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.183 120.500 0.201 0.000 2.096 99 R HA -0.150 4.190 4.340 0.000 0.000 0.235 99 R C 1.786 178.155 176.300 0.114 0.000 1.127 99 R CA 2.123 58.288 56.100 0.110 0.000 0.968 99 R CB -0.308 30.032 30.300 0.067 0.000 0.861 99 R HN 0.502 nan 8.270 nan 0.000 0.440 100 D N -0.712 119.811 120.400 0.205 0.000 2.355 100 D HA -0.086 4.554 4.640 0.000 0.000 0.233 100 D C 2.084 178.349 176.300 -0.058 0.000 0.997 100 D CA 1.378 55.468 54.000 0.150 0.000 0.920 100 D CB -0.684 40.355 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.853 120.936 119.300 -0.361 0.000 2.422 101 C HA 0.201 4.661 4.460 0.000 0.000 0.279 101 C C 1.835 176.709 174.990 -0.193 0.000 1.305 101 C CA -0.117 58.570 59.018 -0.551 0.000 1.757 101 C CB -1.505 25.701 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.230 110.969 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.332 3.960 0.000 0.000 0.249 102 G HA3 0.372 4.332 3.960 0.000 0.000 0.249 102 G C -2.191 172.624 174.900 -0.142 0.000 1.236 102 G CA -0.149 44.892 45.100 -0.099 0.000 0.880 102 G HN 0.561 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.625 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.196 62.607 63.100 -0.496 0.000 0.806 103 P CB 1.416 32.618 31.700 -0.831 0.000 0.984 104 T N 3.761 118.114 114.554 -0.335 0.000 3.029 104 T HA 0.344 4.694 4.350 0.000 0.000 0.346 104 T C 0.307 174.927 174.700 -0.133 0.000 1.211 104 T CA -0.142 61.917 62.100 -0.070 0.000 1.009 104 T CB -0.926 68.089 68.868 0.245 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.244 122.217 119.950 0.039 0.000 2.633 105 F HA 0.325 4.852 4.527 0.000 0.000 0.338 105 F C 0.805 176.654 175.800 0.083 0.000 1.206 105 F CA -0.320 57.710 58.000 0.051 0.000 1.378 105 F CB 0.246 39.288 39.000 0.070 0.000 1.116 105 F HN 0.268 nan 8.300 nan 0.000 0.615 106 L N 0.483 121.910 121.223 0.341 0.000 2.397 106 L HA 0.856 5.196 4.340 0.000 0.000 0.251 106 L C -1.084 176.015 176.870 0.382 0.000 1.064 106 L CA -1.200 53.829 54.840 0.314 0.000 0.859 106 L CB 2.203 44.444 42.059 0.304 0.000 1.468 106 L HN 0.425 nan 8.230 nan 0.000 0.411 107 V N 0.250 120.372 119.914 0.347 0.000 3.077 107 V HA 0.341 4.461 4.120 0.000 0.000 0.299 107 V C -1.137 174.819 176.094 -0.230 0.000 1.276 107 V CA -0.489 61.895 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 2.024 120.346 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.854 4.740 0.000 0.000 0.196 108 N C 0.081 175.379 175.510 -0.352 0.000 1.114 108 N CA 0.573 53.128 53.050 -0.825 0.000 0.859 108 N CB 0.165 37.849 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 4.485 4.640 0.000 0.000 0.225 109 D C -0.233 176.008 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.182 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.581 nan 8.370 nan 0.000 0.426 110 K N -1.108 119.223 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.736 4.320 0.000 0.000 0.205 110 K C 1.342 177.914 176.600 -0.046 0.000 1.168 110 K CA 0.251 56.492 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 3.747 3.960 0.000 0.000 0.208 111 G HA3 -0.213 3.747 3.960 0.000 0.000 0.208 111 G C -0.433 174.483 174.900 0.026 0.000 1.032 111 G CA -0.312 44.786 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.880 121.299 120.400 0.031 0.000 2.443 112 D HA 0.452 5.092 4.640 0.000 0.000 0.239 112 D C 0.089 176.517 176.300 0.213 0.000 1.136 112 D CA 0.295 54.374 54.000 0.131 0.000 0.879 112 D CB 1.872 42.794 40.800 0.203 0.000 1.195 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 L N 2.148 123.527 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 0.000 0.000 0.278 113 L C -0.216 176.839 176.870 0.307 0.000 0.996 113 L CA -0.397 54.617 54.840 0.290 0.000 0.831 113 L CB 1.194 43.368 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.235 123.951 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 0.000 0.000 0.222 114 R C -1.252 175.135 176.300 0.145 0.000 1.551 114 R CA -0.168 55.999 56.100 0.113 0.000 1.034 114 R CB 1.641 31.791 30.300 -0.249 0.000 1.889 114 R HN 0.828 nan 8.270 nan 0.000 0.526 115 A N -0.869 121.979 122.820 0.047 0.000 2.567 115 A HA 0.460 4.780 4.320 0.000 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.478 51.517 52.037 -0.071 0.000 0.661 115 A CB 1.207 20.037 19.000 -0.283 0.000 1.288 115 A HN 0.455 nan 8.150 nan 0.000 0.424 116 V N 1.263 120.997 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 0.000 0.000 0.291 116 V C -1.361 174.243 176.094 -0.817 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.277 32.599 31.823 -0.835 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.971 126.989 120.400 -0.637 0.000 2.317 117 D HA 0.364 5.004 4.640 0.000 0.000 0.234 117 D C -0.385 175.631 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 54.000 -0.486 0.000 0.840 117 D CB 0.646 41.276 40.800 -0.284 0.000 1.078 117 D HN 0.544 nan 8.370 nan 0.000 0.486 118 W N 1.943 123.193 121.300 -0.083 0.000 2.116 118 W HA 0.371 5.031 4.660 0.000 0.000 0.374 118 W C 0.823 177.360 176.519 0.031 0.000 1.445 118 W CA -0.872 56.465 57.345 -0.014 0.000 1.582 118 W CB 0.392 29.879 29.460 0.044 0.000 1.263 118 W HN 0.143 nan 8.180 nan 0.000 0.683 119 E N 0.988 121.391 120.200 0.339 0.000 2.249 119 E HA 0.243 4.593 4.350 0.000 0.000 0.280 119 E C -1.548 175.164 176.600 0.188 0.000 1.016 119 E CA -0.779 55.747 56.400 0.211 0.000 0.830 119 E CB 1.508 31.304 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.279 123.207 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 0.000 0.000 0.336 120 F C 0.259 175.789 175.800 -0.450 0.000 1.123 120 F CA -0.845 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.808 39.716 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.093 121.932 118.700 -1.435 0.000 2.365 121 N HA 0.424 5.164 4.740 0.000 0.000 0.257 121 N C -0.109 174.041 175.510 -2.267 0.000 1.287 121 N CA -0.030 51.793 53.050 -2.045 0.000 0.882 121 N CB 0.950 38.730 38.487 -1.178 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.706 121.979 122.820 -2.577 0.000 2.914 122 A HA -0.181 4.139 4.320 0.000 0.000 0.280 122 A C 0.254 177.249 177.584 -0.982 0.000 1.447 122 A CA 0.426 51.411 52.037 -1.753 0.000 0.759 122 A CB -2.524 16.022 19.000 -0.755 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.334 117.509 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.625 4.660 0.000 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.341 58.390 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.290 107.272 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 0.000 0.000 0.198 124 G C 0.921 175.611 174.900 -0.350 0.000 1.242 124 G CA 1.290 46.200 45.100 -0.318 0.000 0.878 124 G HN 1.833 nan 8.290 nan 0.000 0.493 125 G N -0.258 108.235 108.800 -0.511 0.000 2.464 125 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 125 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 125 G C 0.800 175.708 174.900 0.013 0.000 1.186 125 G CA 0.257 45.026 45.100 -0.551 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.848 122.224 121.223 0.255 0.000 2.552 126 L HA 0.155 4.495 4.340 0.000 0.000 0.227 126 L C 2.794 179.719 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.244 0.000 0.858 126 L CB 0.059 42.256 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.399 118.541 119.914 0.043 0.000 2.575 127 V HA -0.051 4.069 4.120 0.000 0.000 0.242 127 V C 0.926 177.021 176.094 0.001 0.000 1.045 127 V CA 1.999 64.310 62.300 0.019 0.000 1.065 127 V CB 0.534 32.370 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.773 119.604 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 0.000 0.000 0.282 128 D C 0.665 176.906 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.179 40.940 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.556 109.295 108.800 -0.100 0.000 2.554 129 G HA2 0.215 4.175 3.960 0.000 0.000 0.238 129 G HA3 0.215 4.175 3.960 0.000 0.000 0.238 129 G C 0.955 175.818 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.427 121.577 121.223 -0.122 0.000 2.044 130 L HA 0.128 4.468 4.340 0.000 0.000 0.205 130 L C 0.875 177.746 176.870 0.002 0.000 1.075 130 L CA 1.419 56.175 54.840 -0.140 0.000 0.747 130 L CB -1.019 40.878 42.059 -0.269 0.000 0.903 130 L HN 0.705 nan 8.230 nan 0.000 0.435 131 Y N -5.901 114.541 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 131 Y C 0.591 176.746 175.900 0.426 0.000 1.058 131 Y CA -2.313 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 2.693 122.936 119.950 0.488 0.000 2.135 132 F HA 0.411 4.938 4.527 0.000 0.000 0.280 132 F C -1.788 174.156 175.800 0.240 0.000 1.109 132 F CA -0.630 57.591 58.000 0.368 0.000 1.163 132 F CB -1.058 38.033 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.896 176.302 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.038 63.100 -0.657 0.000 0.811 133 P CB -0.642 30.825 31.700 -0.389 0.000 0.840 134 W N 4.403 125.646 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.877 4.660 0.000 0.000 0.391 134 W C 0.738 177.330 176.519 0.121 0.000 0.962 134 W CA -0.450 56.978 57.345 0.138 0.000 1.900 134 W CB -0.651 28.926 29.460 0.196 0.000 1.176 134 W HN 0.134 nan 8.180 nan 0.000 0.582 135 D N 0.368 120.727 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.428 4.640 0.000 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.082 55.066 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.261 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.571 120.414 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 136 Q C 1.547 177.619 176.000 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 28.649 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.569 121.092 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 0.000 0.000 0.201 137 D C 1.494 177.855 176.300 0.103 0.000 0.972 137 D CA 1.123 55.216 54.000 0.155 0.000 0.835 137 D CB -0.015 40.926 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.195 123.174 122.820 0.264 0.000 2.248 138 A HA -0.034 4.286 4.320 0.000 0.000 0.210 138 A C 2.131 179.769 177.584 0.089 0.000 1.174 138 A CA 0.582 52.752 52.037 0.221 0.000 0.750 138 A CB -0.453 18.738 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.484 119.774 121.223 0.058 0.000 2.357 139 L HA -0.021 4.319 4.340 0.000 0.000 0.211 139 L C 2.289 179.145 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.123 54.840 0.012 0.000 0.830 139 L CB -0.112 41.954 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.609 120.512 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.701 4.120 0.000 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.187 64.460 62.300 -0.046 0.000 1.047 140 V CB -1.274 30.532 31.823 -0.029 0.000 0.649 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N 0.074 122.818 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.040 4.320 0.000 0.000 0.217 141 A C 2.330 179.792 177.584 -0.204 0.000 1.186 141 A CA 2.351 54.272 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.333 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.098 120.512 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.270 4.340 0.000 0.000 0.234 142 R C 2.078 178.306 176.300 -0.121 0.000 1.134 142 R CA 2.078 58.101 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.547 119.793 120.400 -0.101 0.000 2.032 143 K HA -0.132 4.188 4.320 0.000 0.000 0.209 143 K C 1.952 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.633 57.871 56.287 -0.081 0.000 0.927 143 K CB -0.465 32.005 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.688 120.478 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.905 4.120 0.000 0.000 0.252 144 V C 1.836 177.754 176.094 -0.294 0.000 1.067 144 V CA 1.553 63.626 62.300 -0.378 0.000 1.081 144 V CB -0.252 31.161 31.823 -0.683 0.000 0.686 144 V HN 0.430 nan 8.190 nan 0.000 0.468 145 C N 0.035 119.203 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.488 4.460 0.000 0.000 0.279 145 C C 2.512 177.467 174.990 -0.058 0.000 1.427 145 C CA 0.454 59.395 59.018 -0.128 0.000 1.778 145 C CB -0.974 26.668 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.223 121.386 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.314 4.350 0.000 0.000 0.190 146 E C 1.811 178.419 176.600 0.014 0.000 0.979 146 E CA 0.943 57.327 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 -1.147 119.445 120.570 0.036 0.000 3.680 147 I HA 0.096 4.266 4.170 0.000 0.000 0.306 147 I C 1.241 177.446 176.117 0.148 0.000 1.260 147 I CA 0.745 62.102 61.300 0.095 0.000 1.201 147 I CB 0.207 38.292 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.709 121.986 120.200 0.127 0.000 2.572 148 E HA 0.249 4.599 4.350 0.000 0.000 0.220 148 E C 1.174 177.844 176.600 0.117 0.000 0.945 148 E CA 0.519 57.024 56.400 0.175 0.000 1.070 148 E CB 0.617 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 1.022 109.866 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.769 3.960 0.000 0.000 0.292 149 G HA3 -0.191 3.769 3.960 0.000 0.000 0.292 149 G C -0.328 174.606 174.900 0.057 0.000 1.079 149 G CA 0.528 45.659 45.100 0.051 0.000 1.026 149 G HN 0.616 nan 8.290 nan 0.000 0.506 150 V N 0.065 120.007 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 0.000 0.000 0.301 150 V C -0.095 175.982 176.094 -0.027 0.000 1.044 150 V CA -0.966 61.364 62.300 0.050 0.000 0.874 150 V CB 1.581 33.490 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.889 124.247 120.400 -0.071 0.000 2.352 151 D HA 0.502 5.142 4.640 0.000 0.000 0.238 151 D C 0.273 176.435 176.300 -0.229 0.000 1.286 151 D CA 0.698 54.597 54.000 -0.168 0.000 0.923 151 D CB 1.199 41.865 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 -0.328 0.000 2.570 152 S HA 0.566 5.036 4.470 0.000 0.000 0.270 152 S C -1.559 172.769 174.600 -0.453 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.737 63.788 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.488 120.621 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.265 4.550 0.000 0.000 0.337 153 Y C 0.178 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.687 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.634 39.967 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.987 122.299 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.594 4.320 0.000 0.000 0.267 154 K C -0.544 175.936 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.479 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 1.895 116.257 114.554 -0.321 0.000 3.455 155 T HA 0.169 4.519 4.350 0.000 0.000 0.286 155 T C 0.236 174.970 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.198 68.494 68.868 -0.293 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.478 122.918 120.400 0.068 0.000 2.451 156 K HA -0.006 4.314 4.320 0.000 0.000 0.280 156 K C 0.174 176.879 176.600 0.175 0.000 1.020 156 K CA 0.178 56.527 56.287 0.104 0.000 1.008 156 K CB 0.099 32.643 32.500 0.074 0.000 0.917 156 K HN 0.570 nan 8.250 nan 0.000 0.478 157 D N 1.617 122.111 120.400 0.157 0.000 3.046 157 D HA -0.265 4.375 4.640 0.000 0.000 0.210 157 D C -0.690 175.776 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.158 39.690 40.800 0.079 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.615 121.666 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 0.000 0.000 0.370 158 F C -0.157 175.734 175.800 0.153 0.000 1.100 158 F CA -0.897 57.214 58.000 0.184 0.000 1.108 158 F CB 1.122 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 8.829 128.644 119.914 -0.165 0.000 2.353 159 V HA 0.532 4.652 4.120 0.000 0.000 0.264 159 V C -1.426 174.545 176.094 -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 32.364 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.752 127.969 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.077 4.340 0.000 0.000 0.262 160 L C -0.732 176.037 176.870 -0.169 0.000 0.992 160 L CA -0.252 54.477 54.840 -0.185 0.000 0.817 160 L CB 2.373 44.214 42.059 -0.364 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.582 122.677 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.736 4.350 0.000 0.000 0.271 161 E C 0.511 176.999 176.600 -0.187 0.000 0.923 161 E CA -0.265 56.105 56.400 -0.051 0.000 0.790 161 E CB 1.464 31.265 29.700 0.169 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.958 111.717 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 162 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 162 G C 1.076 175.862 174.900 -0.190 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 -0.010 108.681 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 0.000 0.000 0.236 163 G HA3 0.284 4.244 3.960 0.000 0.000 0.236 163 G C 1.115 175.674 174.900 -0.567 0.000 1.324 163 G CA 1.004 45.948 45.100 -0.261 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 4.885 4.470 0.000 0.000 0.248 164 S C 0.307 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.489 57.348 58.200 -0.604 0.000 1.061 164 S CB -0.282 62.557 63.200 -0.601 0.000 1.037 164 S HN 0.621 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 4.812 4.170 0.000 0.000 0.293 165 I C -1.576 174.408 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.621 39.490 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.574 123.661 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 0.000 0.000 0.353 166 H C -0.991 174.441 175.328 0.173 0.000 1.109 166 H CA -0.600 55.517 56.048 0.115 0.000 1.192 166 H CB 2.817 32.664 29.762 0.141 0.000 1.555 166 H HN 0.515 nan 8.280 nan 0.000 0.518 167 V N 3.326 123.395 119.914 0.258 0.000 2.914 167 V HA 0.238 4.358 4.120 0.000 0.000 0.314 167 V C -0.110 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.376 62.300 0.035 0.000 0.963 167 V CB 2.443 34.261 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.447 121.535 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.959 4.640 0.000 0.000 0.243 168 D C 1.151 177.302 176.300 -0.248 0.000 1.019 168 D CA 0.091 53.767 54.000 -0.539 0.000 0.864 168 D CB 2.159 42.184 40.800 -1.291 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.115 110.875 108.800 -0.066 0.000 2.816 169 G HA2 -0.317 3.644 3.960 0.000 0.000 0.229 169 G HA3 -0.317 3.644 3.960 0.000 0.000 0.229 169 G C 0.592 175.457 174.900 -0.058 0.000 1.158 169 G CA 1.361 46.443 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.921 121.077 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.745 4.350 0.000 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.496 55.867 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 2.840 111.613 108.800 -0.046 0.000 1.967 171 G HA2 -0.183 3.777 3.960 0.000 0.000 0.249 171 G HA3 -0.183 3.777 3.960 0.000 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.979 46.059 45.100 -0.032 0.000 0.856 171 G HN 0.458 nan 8.290 nan 0.000 0.422 172 T N -1.590 112.926 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.853 4.350 0.000 0.000 0.321 172 T C -0.938 173.742 174.700 -0.033 0.000 1.184 172 T CA -0.485 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.535 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.451 nan 8.240 nan 0.000 0.469 173 V N 3.470 123.411 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 0.000 0.000 0.311 173 V C -1.644 174.517 176.094 0.113 0.000 1.138 173 V CA -1.064 61.280 62.300 0.073 0.000 1.007 173 V CB 2.082 33.897 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.211 127.530 121.223 0.161 0.000 2.313 174 L HA 0.573 4.913 4.340 0.000 0.000 0.273 174 L C -0.249 176.586 176.870 -0.059 0.000 1.028 174 L CA -0.624 54.269 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 -0.242 0.000 2.966 175 V HA 0.638 4.758 4.120 0.000 0.000 0.317 175 V C 0.076 176.039 176.094 -0.219 0.000 1.070 175 V CA -0.502 61.608 62.300 -0.317 0.000 1.008 175 V CB 1.855 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.307 116.796 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 0.000 0.000 0.343 176 T C 0.172 174.949 174.700 0.129 0.000 1.146 176 T CA -0.342 61.760 62.100 0.003 0.000 1.016 176 T CB -0.198 68.671 68.868 0.001 0.000 1.046 176 T HN 1.121 nan 8.240 nan 0.000 0.496 180 L N 1.600 122.894 121.223 0.118 0.000 2.261 180 L HA -0.069 4.271 4.340 0.000 0.000 0.216 180 L C 1.778 178.710 176.870 0.103 0.000 1.114 180 L CA 1.314 56.212 54.840 0.096 0.000 0.777 180 L CB -0.537 41.614 42.059 0.154 0.000 0.910 180 L HN 0.437 nan 8.230 nan 0.000 0.440 181 L N -2.014 119.286 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 0.000 0.000 0.227 181 L C 1.302 178.198 176.870 0.043 0.000 1.099 181 L CA 0.269 55.142 54.840 0.056 0.000 0.872 181 L CB -0.627 41.439 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.553 121.616 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.503 4.556 0.000 0.000 0.326 182 H C -1.428 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.352 55.686 56.048 -0.017 0.000 1.359 182 H CB 1.080 30.834 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 0.767 178.141 177.300 0.124 0.000 1.147 183 P CA 1.259 64.390 63.100 0.051 0.000 0.790 183 P CB 0.108 31.796 31.700 -0.020 0.000 0.780 184 S N -1.109 114.755 115.700 0.274 0.000 2.768 184 S HA 0.296 4.766 4.470 0.000 0.000 0.246 184 S C 0.534 175.110 174.600 -0.040 0.000 1.006 184 S CA -0.498 57.745 58.200 0.072 0.000 1.075 184 S CB -0.652 62.545 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.494 121.983 120.500 -0.018 0.000 3.190 185 R HA 0.247 4.587 4.340 0.000 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 29.197 30.300 -0.101 0.000 1.494 185 R HN 0.469 nan 8.270 nan 0.000 0.499 186 N N 2.908 121.541 118.700 -0.112 0.000 2.771 186 N HA -0.126 4.614 4.740 0.000 0.000 0.249 186 N C -2.150 173.270 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.381 53.050 -0.171 0.000 0.688 186 N CB -0.020 38.228 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.061 nan 4.420 nan 0.000 0.255 187 P C -0.001 177.325 177.300 0.043 0.000 1.357 187 P CA 1.001 64.104 63.100 0.005 0.000 0.839 187 P CB -0.244 31.479 31.700 0.038 0.000 1.356 188 H N -3.232 115.838 119.070 0.001 0.000 2.893 188 H HA 0.411 4.967 4.556 0.000 0.000 0.270 188 H C 0.094 175.442 175.328 0.034 0.000 1.095 188 H CA -0.555 55.504 56.048 0.018 0.000 1.186 188 H CB -0.167 29.610 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.862 123.800 121.223 -0.475 0.000 2.329 189 L HA 0.391 4.731 4.340 0.000 0.000 0.279 189 L C 0.329 177.130 176.870 -0.115 0.000 1.014 189 L CA -0.597 54.067 54.840 -0.293 0.000 0.814 189 L CB 1.839 43.680 42.059 -0.363 0.000 1.257 189 L HN 0.520 nan 8.230 nan 0.000 0.424 190 T N -0.737 113.793 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 0.000 0.000 0.281 190 T C 1.044 175.737 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.739 69.598 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 4.181 4.320 0.000 0.000 0.203 191 K C 1.721 178.324 176.600 0.006 0.000 1.046 191 K CA 1.216 57.442 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.093 121.301 120.200 0.013 0.000 2.033 192 E HA -0.149 4.201 4.350 0.000 0.000 0.189 192 E C 1.593 178.253 176.600 0.100 0.000 0.979 192 E CA 0.955 57.388 56.400 0.054 0.000 0.802 192 E CB -0.423 29.293 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.613 122.067 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 0.000 0.000 0.193 193 D C 2.252 178.666 176.300 0.188 0.000 0.994 193 D CA 0.886 54.957 54.000 0.118 0.000 0.828 193 D CB -0.531 40.326 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.118 121.829 120.570 0.236 0.000 2.194 194 I HA -0.272 3.898 4.170 0.000 0.000 0.246 194 I C 2.289 178.598 176.117 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 37.901 38.000 0.365 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.783 121.171 120.200 0.313 0.000 2.077 195 E HA -0.218 4.132 4.350 0.000 0.000 0.193 195 E C 1.759 178.448 176.600 0.149 0.000 0.989 195 E CA 1.389 57.953 56.400 0.274 0.000 0.800 195 E CB -0.162 29.733 29.700 0.327 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.989 121.464 120.400 0.125 0.000 2.104 196 D HA -0.179 4.461 4.640 0.000 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.145 55.182 54.000 0.060 0.000 0.830 196 D CB -0.141 40.694 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.911 121.339 120.400 0.047 0.000 1.991 197 K HA -0.056 4.264 4.320 0.000 0.000 0.212 197 K C 2.306 178.928 176.600 0.036 0.000 1.049 197 K CA 0.638 56.926 56.287 0.002 0.000 0.932 197 K CB -0.735 31.654 32.500 -0.185 0.000 0.717 197 K HN 0.076 nan 8.250 nan 0.000 0.441 198 L N 0.534 121.777 121.223 0.034 0.000 2.189 198 L HA -0.254 4.086 4.340 0.000 0.000 0.214 198 L C 2.032 178.925 176.870 0.039 0.000 1.097 198 L CA 1.455 56.324 54.840 0.049 0.000 0.764 198 L CB -0.242 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 -0.802 119.601 120.400 0.006 0.000 2.243 199 K HA -0.060 4.260 4.320 0.000 0.000 0.201 199 K C 1.331 177.877 176.600 -0.091 0.000 1.051 199 K CA 0.805 57.079 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 -0.224 120.061 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.580 4.640 0.000 0.000 0.206 200 D C 1.160 177.139 176.300 -0.535 0.000 0.963 200 D CA 1.076 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.166 40.589 40.800 -0.629 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.337 119.903 120.300 -0.100 0.000 2.449 201 Y HA 0.165 4.715 4.550 0.000 0.000 0.254 201 Y C 1.593 177.461 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.163 0.000 1.272 201 Y CB 0.507 38.864 38.460 -0.172 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.085 120.203 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 0.000 0.000 0.235 202 L C 0.467 177.353 176.870 0.027 0.000 1.070 202 L CA 0.185 55.083 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 -1.002 117.692 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.567 4.740 0.000 0.000 0.247 203 N C -0.584 174.917 175.510 -0.016 0.000 1.100 203 N CA 0.107 53.142 53.050 -0.024 0.000 0.687 203 N CB -0.923 37.557 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.238 120.531 119.300 -0.011 0.000 2.239 204 C HA 0.311 4.771 4.460 0.000 0.000 0.323 204 C C 2.158 177.148 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.046 27.782 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.671 120.586 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 0.000 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.181 63.489 62.300 0.013 0.000 1.168 205 V CB -1.011 30.818 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.118 120.304 120.400 0.035 0.000 2.525 206 K HA 0.626 4.946 4.320 0.000 0.000 0.254 206 K C -1.966 174.666 176.600 0.055 0.000 0.934 206 K CA -0.604 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.065 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.945 125.905 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 0.000 0.000 0.291 207 V C -1.484 174.599 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.251 32.999 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.739 128.958 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.807 4.340 0.000 0.000 0.285 208 L C -0.645 176.271 176.870 0.076 0.000 1.074 208 L CA 0.362 55.323 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 4.514 125.977 121.300 0.271 0.000 2.289 209 W HA 0.506 5.166 4.660 0.000 0.000 0.342 209 W C -0.064 176.103 176.519 -0.587 0.000 0.958 209 W CA -0.628 56.689 57.345 -0.047 0.000 1.492 209 W CB 0.677 30.124 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.022 122.690 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.097 4.120 0.000 0.000 0.305 210 V C 1.116 176.997 176.094 -0.356 0.000 1.096 210 V CA 0.155 62.060 62.300 -0.660 0.000 1.130 210 V CB 1.549 33.227 31.823 -0.242 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.858 121.067 120.400 -0.319 0.000 2.536 211 K HA 0.346 4.666 4.320 0.000 0.000 0.203 211 K C -0.709 175.841 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.326 32.726 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.938 118.420 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.025 4.640 0.000 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.460 54.000 -0.049 0.000 0.759 212 D CB 1.887 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 -0.440 108.330 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 0.000 0.000 0.289 213 G HA3 0.529 4.489 3.960 0.000 0.000 0.289 213 G C 0.088 174.947 174.900 -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 -2.565 117.942 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.568 4.170 0.000 0.000 0.325 214 I C -0.631 175.418 176.117 -0.113 0.000 1.403 214 I CA -0.137 61.098 61.300 -0.109 0.000 1.169 214 I CB 0.416 38.167 38.000 -0.414 0.000 1.077 214 I HN -0.010 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 4.856 4.640 0.000 0.000 0.347 215 D C -1.693 174.490 176.300 -0.196 0.000 1.305 215 D CA -1.151 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.025 41.687 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.489 177.453 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.138 117.118 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.829 4.550 0.000 0.000 0.248 217 Y C 1.890 177.690 175.900 -0.167 0.000 1.161 217 Y CA -0.545 57.503 58.100 -0.087 0.000 1.203 217 Y CB -0.041 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 4.286 4.350 0.000 0.000 0.219 218 E C 1.795 178.135 176.600 -0.433 0.000 0.948 218 E CA 1.206 57.437 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 -0.841 113.355 114.554 -0.597 0.000 3.118 219 T HA 0.013 4.363 4.350 0.000 0.000 0.260 219 T C 0.360 174.724 174.700 -0.560 0.000 1.139 219 T CA 0.630 62.214 62.100 -0.861 0.000 1.085 219 T CB -0.181 67.964 68.868 -1.205 0.000 0.934 219 T HN 0.308 nan 8.240 nan 0.000 0.518 220 N N 1.075 119.570 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 0.000 0.000 0.248 220 N C 0.611 176.062 175.510 -0.099 0.000 1.110 220 N CA 0.982 53.922 53.050 -0.184 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 0.250 108.962 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.655 3.960 0.000 0.000 0.290 221 G HA3 -0.305 3.655 3.960 0.000 0.000 0.290 221 G C -0.118 174.801 174.900 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 -1.293 117.718 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 0.000 0.000 0.370 222 H C 1.639 176.927 175.328 -0.067 0.000 1.172 222 H CA 0.032 56.032 56.048 -0.079 0.000 1.426 222 H CB 1.432 31.144 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.289 121.880 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 0.000 0.000 0.277 223 I C 1.285 177.452 176.117 0.083 0.000 1.243 223 I CA 0.437 61.753 61.300 0.027 0.000 1.459 223 I CB 0.001 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.540 119.886 120.400 0.043 0.000 2.355 224 D HA -0.127 4.513 4.640 0.000 0.000 0.253 224 D C 0.615 176.984 176.300 0.114 0.000 1.187 224 D CA 0.533 54.627 54.000 0.157 0.000 0.900 224 D CB -0.052 40.838 40.800 0.150 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.215 119.216 120.400 0.051 0.000 2.457 225 D HA -0.002 4.638 4.640 0.000 0.000 0.254 225 D C 2.048 178.323 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.964 41.718 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.263 117.642 119.914 -0.014 0.000 2.922 226 V HA 0.723 4.843 4.120 0.000 0.000 0.242 226 V C 0.760 176.872 176.094 0.030 0.000 1.094 226 V CA 0.719 63.017 62.300 -0.003 0.000 1.106 226 V CB 0.146 31.965 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.860 121.972 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 0.000 0.000 0.292 227 A C -0.667 176.848 177.584 -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 -3.144 116.007 119.300 -0.249 0.000 3.167 228 C HA 0.710 5.170 4.460 0.000 0.000 0.348 228 C C -1.675 173.132 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.494 0.000 1.204 228 C CB -0.174 26.971 27.740 -0.991 0.000 1.467 228 C HN 1.016 nan 8.230 nan 0.000 0.446 229 F N 2.346 122.222 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 0.000 0.000 0.363 229 F C 1.545 177.472 175.800 0.211 0.000 1.122 229 F CA -0.691 57.351 58.000 0.070 0.000 1.129 229 F CB 1.247 40.361 39.000 0.190 0.000 1.173 229 F HN 0.639 nan 8.300 nan 0.000 0.489 230 I N 0.484 121.179 120.570 0.208 0.000 3.419 230 I HA 0.292 4.462 4.170 0.000 0.000 0.286 230 I C 0.495 176.506 176.117 -0.177 0.000 1.268 230 I CA 0.297 61.701 61.300 0.172 0.000 1.414 230 I CB 0.058 37.895 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.709 122.077 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.602 4.340 0.000 0.000 0.259 231 R C -3.057 173.162 176.300 -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 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.718 64.836 63.100 0.031 0.000 0.973 232 P CB 0.442 32.158 31.700 0.027 0.000 0.990 233 G N 3.481 112.411 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 0.000 0.000 0.200 233 G HA3 -0.154 3.806 3.960 0.000 0.000 0.200 233 G C -0.197 174.765 174.900 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 0.766 120.975 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 0.000 0.000 0.277 234 E C 0.222 176.707 176.600 -0.192 0.000 1.018 234 E CA -0.111 56.206 56.400 -0.138 0.000 0.840 234 E CB 2.614 32.163 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.462 118.256 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 0.000 0.000 0.311 235 V C -0.688 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.164 62.300 -0.368 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 -0.382 122.327 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 0.000 0.000 0.317 236 A C -0.500 177.063 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.871 52.037 -0.036 0.000 0.866 236 A CB 1.527 20.615 19.000 0.148 0.000 1.329 236 A HN 2.294 nan 8.150 nan 0.000 0.477 237 C N 0.770 120.104 119.300 0.057 0.000 3.259 237 C HA 0.423 4.883 4.460 0.000 0.000 0.431 237 C C -0.898 174.210 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 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 2.718 123.413 120.570 0.208 0.000 2.754 238 I HA 0.540 4.710 4.170 0.000 0.000 0.285 238 I C -0.758 175.584 176.117 0.376 0.000 1.166 238 I CA 0.185 61.641 61.300 0.261 0.000 1.417 238 I CB 0.632 38.748 38.000 0.193 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.740 124.169 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.982 4.550 0.000 0.000 0.321 239 Y C -0.715 175.278 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.759 58.100 0.200 0.000 1.070 239 Y CB 1.778 40.383 38.460 0.241 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.488 117.858 114.554 -0.306 0.000 2.906 240 T HA 0.337 4.687 4.350 0.000 0.000 0.295 240 T C -0.347 174.202 174.700 -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 0.849 121.194 120.400 -0.092 0.000 2.389 241 D HA 0.072 4.712 4.640 0.000 0.000 0.206 241 D C -0.148 176.081 176.300 -0.119 0.000 1.055 241 D CA -0.030 53.948 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 1.885 122.224 120.400 -0.103 0.000 2.356 242 D HA -0.032 4.608 4.640 0.000 0.000 0.272 242 D C 0.781 176.865 176.300 -0.360 0.000 1.337 242 D CA 0.223 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.332 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.179 122.227 120.400 -0.587 0.000 2.589 243 K HA -0.048 4.272 4.320 0.000 0.000 0.192 243 K C 0.518 176.877 176.600 -0.402 0.000 1.029 243 K CA 0.515 56.247 56.287 -0.925 0.000 1.031 243 K CB 0.564 32.657 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.198 119.881 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 0.000 0.000 0.216 244 E C -0.738 175.848 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.090 0.000 1.037 244 E CB 0.182 29.840 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.759 121.773 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.706 4.556 0.000 0.000 0.322 245 H C -1.382 173.883 175.328 -0.104 0.000 1.082 245 H CA -1.811 54.184 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.300 177.278 177.300 -0.537 0.000 1.146 246 P CA 1.318 64.007 63.100 -0.685 0.000 0.820 246 P CB 0.121 31.278 31.700 -0.906 0.000 0.778 247 F N -3.385 116.367 119.950 -0.330 0.000 2.695 247 F HA 0.164 4.691 4.527 0.000 0.000 0.303 247 F C 2.279 178.122 175.800 0.070 0.000 1.091 247 F CA -1.411 56.551 58.000 -0.062 0.000 1.300 247 F CB -1.474 37.541 39.000 0.025 0.000 1.071 247 F HN -0.187 nan 8.300 nan 0.000 0.578 248 Y N 1.951 122.327 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 4.550 0.000 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.316 60.462 58.100 0.077 0.000 1.079 248 Y CB -0.766 37.709 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.441 119.205 119.800 -0.256 0.000 2.112 249 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 249 Q C 1.978 177.880 176.000 -0.163 0.000 0.987 249 Q CA 2.202 57.812 55.803 -0.321 0.000 0.858 249 Q CB -0.243 28.462 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.786 120.961 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.172 4.350 0.000 0.000 0.193 250 E C 1.831 178.435 176.600 0.007 0.000 0.989 250 E CA 1.280 57.677 56.400 -0.006 0.000 0.800 250 E CB -0.289 29.429 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.221 124.055 122.820 0.023 0.000 1.877 251 A HA -0.225 4.095 4.320 0.000 0.000 0.216 251 A C 2.112 179.761 177.584 0.109 0.000 1.186 251 A CA 1.740 53.825 52.037 0.080 0.000 0.620 251 A CB -0.423 18.644 19.000 0.112 0.000 0.822 251 A HN 0.116 nan 8.150 nan 0.000 0.443 252 K N -0.449 119.908 120.400 -0.071 0.000 2.025 252 K HA -0.060 4.260 4.320 0.000 0.000 0.207 252 K C 2.177 178.837 176.600 0.100 0.000 1.049 252 K CA 1.095 57.382 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 0.959 123.787 122.820 0.013 0.000 1.986 253 A HA -0.170 4.150 4.320 0.000 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.171 253 A CA 2.024 54.096 52.037 0.059 0.000 0.640 253 A CB -0.634 18.371 19.000 0.008 0.000 0.811 253 A HN 0.489 nan 8.150 nan 0.000 0.451 254 A N -1.825 121.081 122.820 0.142 0.000 1.874 254 A HA 0.018 4.338 4.320 0.000 0.000 0.214 254 A C 2.118 179.862 177.584 0.266 0.000 1.189 254 A CA 1.422 53.565 52.037 0.176 0.000 0.615 254 A CB -0.779 18.292 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.575 121.968 120.300 0.154 0.000 2.165 255 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 255 Y C 1.911 177.872 175.900 0.100 0.000 1.155 255 Y CA 1.958 60.138 58.100 0.133 0.000 1.164 255 Y CB -0.204 38.374 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.752 119.887 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 0.000 0.000 0.199 256 D C 2.074 178.497 176.300 0.206 0.000 0.984 256 D CA 1.482 55.644 54.000 0.270 0.000 0.834 256 D CB -0.759 40.157 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.273 121.275 119.950 0.086 0.000 2.113 257 F HA -0.161 4.366 4.527 0.000 0.000 0.297 257 F C 2.036 177.847 175.800 0.020 0.000 1.103 257 F CA 0.803 58.835 58.000 0.053 0.000 1.248 257 F CB -0.228 38.804 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.764 122.017 121.223 0.050 0.000 1.970 258 L HA -0.243 4.097 4.340 0.000 0.000 0.212 258 L C 2.957 179.698 176.870 -0.215 0.000 1.071 258 L CA 2.344 57.105 54.840 -0.133 0.000 0.751 258 L CB -1.536 40.449 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.566 114.040 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.233 4.470 0.000 0.000 0.233 259 S C 1.662 176.209 174.600 -0.090 0.000 1.030 259 S CA 1.041 59.177 58.200 -0.107 0.000 1.003 259 S CB -0.470 62.745 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.540 120.271 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.629 4.340 0.000 0.000 0.201 260 Q C -0.068 175.811 176.000 -0.201 0.000 0.910 260 Q CA 0.327 56.058 55.803 -0.120 0.000 0.946 260 Q CB 0.184 28.871 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.075 119.710 119.800 -0.276 0.000 2.309 261 Q HA 0.344 4.684 4.340 0.000 0.000 0.264 261 Q C -0.512 175.399 176.000 -0.149 0.000 1.008 261 Q CA -0.118 55.510 55.803 -0.292 0.000 0.853 261 Q CB 2.394 30.806 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.514 115.016 114.554 -0.086 0.000 2.940 262 T HA 0.432 4.782 4.350 0.000 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.551 61.535 62.100 -0.024 0.000 1.033 262 T CB 0.892 69.751 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.783 122.217 120.400 0.057 0.000 2.496 263 D HA 0.598 5.238 4.640 0.000 0.000 0.283 263 D C 1.551 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.166 40.712 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.407 122.436 122.820 0.039 0.000 1.832 264 A HA -0.126 4.194 4.320 0.000 0.000 0.214 264 A C 1.927 179.521 177.584 0.016 0.000 1.200 264 A CA 1.264 53.315 52.037 0.023 0.000 0.610 264 A CB -0.885 18.120 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.359 119.047 120.400 0.010 0.000 2.442 265 K HA -0.013 4.307 4.320 0.000 0.000 0.199 265 K C 1.296 177.901 176.600 0.009 0.000 1.044 265 K CA 0.735 57.026 56.287 0.007 0.000 0.941 265 K CB -0.179 32.322 32.500 0.002 0.000 0.759 265 K HN 0.766 nan 8.250 nan 0.000 0.472 266 G N 1.711 110.520 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.682 3.960 0.000 0.000 0.209 266 G HA3 -0.278 3.682 3.960 0.000 0.000 0.209 266 G C -0.041 174.865 174.900 0.010 0.000 1.015 266 G CA -0.080 45.027 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.940 122.448 120.500 0.012 0.000 2.698 267 R HA 0.417 4.757 4.340 0.000 0.000 0.266 267 R C -2.270 174.036 176.300 0.010 0.000 1.026 267 R CA -0.387 55.718 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 0.069 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 32.343 31.700 -0.021 0.000 1.006 269 L N 2.204 123.402 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.584 4.340 0.000 0.000 0.287 269 L C 1.359 178.181 176.870 -0.079 0.000 1.075 269 L CA 0.147 54.951 54.840 -0.060 0.000 0.839 269 L CB -0.230 41.761 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.648 124.018 120.400 -0.051 0.000 2.021 270 K HA 0.139 4.459 4.320 0.000 0.000 0.238 270 K C -0.524 176.071 176.600 -0.009 0.000 1.149 270 K CA -0.303 55.973 56.287 -0.019 0.000 1.105 270 K CB -0.045 32.465 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.641 124.499 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.079 4.120 0.000 0.000 0.303 271 V C 0.807 176.901 176.094 -0.001 0.000 1.046 271 V CA 0.251 62.439 62.300 -0.187 0.000 1.126 271 V CB 0.159 31.682 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.244 122.191 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.187 4.556 0.000 0.000 0.315 272 H C -0.320 174.985 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.903 31.611 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.262 119.842 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 0.000 0.000 0.314 276 V C 0.573 176.872 176.094 0.343 0.000 1.064 276 V CA 0.259 62.789 62.300 0.382 0.000 0.952 276 V CB 1.124 33.157 31.823 0.350 0.000 1.020 276 V HN 1.631 nan 8.190 nan 0.000 0.439 277 T N 0.087 114.856 114.554 0.358 0.000 2.855 277 T HA 0.176 4.526 4.350 0.000 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.427 62.693 62.100 0.275 0.000 1.104 277 T CB 0.582 69.538 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.336 120.110 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 0.000 0.000 0.198 278 K C -0.042 176.570 176.600 0.019 0.000 1.039 278 K CA 0.266 56.557 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.541 121.747 120.200 0.010 0.000 2.281 279 E HA 0.231 4.581 4.350 0.000 0.000 0.266 279 E C -2.724 173.784 176.600 -0.153 0.000 0.893 279 E CA -2.154 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.746 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 -0.341 62.626 63.100 -0.223 0.000 0.780 280 P CB 0.604 32.210 31.700 -0.156 0.000 0.901 281 C N 3.271 122.460 119.300 -0.186 0.000 2.648 281 C HA 0.061 4.521 4.460 0.000 0.000 0.406 281 C C 0.427 175.518 174.990 0.168 0.000 1.406 281 C CA -0.129 58.863 59.018 -0.043 0.000 1.610 281 C CB -2.287 25.409 27.740 -0.074 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.605 124.015 120.300 0.184 0.000 2.504 282 Y HA 0.254 4.804 4.550 0.000 0.000 0.351 282 Y C 0.610 176.548 175.900 0.064 0.000 0.988 282 Y CA -0.881 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 5.175 126.480 121.223 0.137 0.000 2.559 283 L HA 0.011 4.351 4.340 0.000 0.000 0.274 283 L C -0.245 176.505 176.870 -0.200 0.000 1.205 283 L CA 0.930 55.620 54.840 -0.249 0.000 0.907 283 L CB 0.121 42.094 42.059 -0.144 0.000 1.153 283 L HN 0.743 nan 8.230 nan 0.000 0.490 284 Q N 3.485 123.098 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 0.000 0.000 0.275 284 Q C -0.215 175.703 176.000 -0.137 0.000 1.082 284 Q CA -0.828 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.547 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 -0.827 119.332 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.061 4.350 0.000 0.000 0.246 285 E C 0.211 176.786 176.600 -0.042 0.000 1.165 285 E CA 0.795 57.172 56.400 -0.039 0.000 0.726 285 E CB -1.910 27.779 29.700 -0.018 0.000 1.271 285 E HN 0.786 nan 8.360 nan 0.000 0.397 286 A N 0.199 122.984 122.820 -0.058 0.000 2.125 286 A HA 0.114 4.434 4.320 0.000 0.000 0.219 286 A C 2.453 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.693 53.701 52.037 -0.049 0.000 0.671 286 A CB -0.184 18.777 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.047 122.771 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.244 4.320 0.000 0.000 0.218 287 A C 2.223 179.840 177.584 0.056 0.000 1.169 287 A CA 2.040 54.091 52.037 0.023 0.000 0.635 287 A CB -1.227 17.784 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.445 288 T N -2.015 112.567 114.554 0.046 0.000 3.284 288 T HA 0.284 4.634 4.350 0.000 0.000 0.252 288 T C 0.414 175.158 174.700 0.072 0.000 1.144 288 T CA 0.138 62.274 62.100 0.061 0.000 1.021 288 T CB -0.690 68.212 68.868 0.056 0.000 0.984 288 T HN 0.308 nan 8.240 nan 0.000 0.545 289 I N 3.197 123.811 120.570 0.073 0.000 2.313 289 I HA 0.220 4.390 4.170 0.000 0.000 0.286 289 I C -0.476 175.717 176.117 0.126 0.000 1.091 289 I CA -0.979 60.366 61.300 0.076 0.000 1.216 289 I CB 0.321 38.346 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.399 125.864 120.400 0.109 0.000 2.563 290 D HA -0.087 4.553 4.640 0.000 0.000 0.229 290 D C -0.525 175.866 176.300 0.152 0.000 1.159 290 D CA 0.952 55.010 54.000 0.096 0.000 0.869 290 D CB 0.395 41.201 40.800 0.011 0.000 1.203 290 D HN 0.370 nan 8.370 nan 0.000 0.478 291 Y N -1.629 118.681 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 0.000 0.000 0.343 291 Y C -0.081 175.833 175.900 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 1.932 110.683 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 301 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 301 G C 0.172 175.024 174.900 -0.079 0.000 0.975 301 G CA 0.936 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.681 nan 8.290 nan 0.000 0.536 305 I N 0.622 121.190 120.570 -0.003 0.000 2.932 305 I HA 0.301 4.471 4.170 0.000 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.059 62.354 61.300 -0.008 0.000 1.429 305 I CB 0.049 38.010 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.633 127.291 122.820 -0.270 0.000 2.872 306 A HA 0.444 4.764 4.320 0.000 0.000 0.305 306 A C -0.217 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.405 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.704 18.961 19.000 -1.237 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.474 116.068 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.058 4.470 0.000 0.000 0.298 307 S C 0.284 174.940 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.379 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.340 123.816 120.300 0.293 0.000 2.544 308 Y HA 0.179 4.729 4.550 0.000 0.000 0.286 308 Y C 1.794 177.903 175.900 0.350 0.000 1.141 308 Y CA 0.050 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.110 38.681 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 0.387 0.000 2.465 309 L HA -0.057 4.283 4.340 0.000 0.000 0.224 309 L C 0.335 177.185 176.870 -0.034 0.000 1.145 309 L CA 1.217 56.253 54.840 0.325 0.000 0.834 309 L CB -0.606 41.544 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.024 119.781 118.700 0.094 0.000 3.254 310 N HA 0.063 4.803 4.740 0.000 0.000 0.308 310 N C -0.659 174.892 175.510 0.068 0.000 1.281 310 N CA -0.006 53.062 53.050 0.030 0.000 1.212 310 N CB -0.203 38.370 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 5.088 4.527 0.000 0.000 0.325 311 F C -0.514 175.270 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.994 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.215 125.531 121.223 0.155 0.000 2.309 312 L HA 0.464 4.804 4.340 0.000 0.000 0.282 312 L C -0.792 176.117 176.870 0.065 0.000 1.036 312 L CA -0.671 54.243 54.840 0.122 0.000 0.806 312 L CB 1.544 43.676 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.831 127.418 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 0.000 0.000 0.286 313 I C 0.710 176.785 176.117 -0.069 0.000 1.119 313 I CA -0.239 61.015 61.300 -0.077 0.000 1.228 313 I CB 0.651 38.631 38.000 -0.033 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.226 124.060 119.914 -0.134 0.000 3.596 314 V HA 0.480 4.600 4.120 0.000 0.000 0.288 314 V C 0.328 176.366 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.803 32.552 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.343 119.031 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 0.000 0.000 0.271 315 N C 0.630 176.160 175.510 0.034 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.883 39.405 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.006 108.820 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.089 3.960 0.000 0.000 0.260 316 G HA3 0.129 4.089 3.960 0.000 0.000 0.260 316 G C 0.212 175.099 174.900 -0.023 0.000 1.025 316 G CA 0.070 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.403 107.162 108.800 -0.391 0.000 2.519 317 G HA2 0.617 4.577 3.960 0.000 0.000 0.292 317 G HA3 0.617 4.577 3.960 0.000 0.000 0.292 317 G C -1.322 173.140 174.900 -0.729 0.000 1.507 317 G CA -0.612 43.901 45.100 -0.978 0.000 0.806 317 G HN 0.761 nan 8.290 nan 0.000 0.523 318 I N 0.950 121.162 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 0.000 0.000 0.292 318 I C -0.799 175.179 176.117 -0.231 0.000 1.100 318 I CA -1.010 60.074 61.300 -0.360 0.000 1.043 318 I CB 2.308 40.123 38.000 -0.307 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.786 127.289 120.570 -0.111 0.000 2.359 319 I HA 0.378 4.548 4.170 0.000 0.000 0.284 319 I C -0.549 175.595 176.117 0.046 0.000 1.018 319 I CA -0.498 60.788 61.300 -0.023 0.000 1.173 319 I CB 1.173 39.172 38.000 -0.001 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.701 130.940 121.223 0.027 0.000 2.334 320 L HA 0.729 5.069 4.340 0.000 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 2.178 44.242 42.059 0.008 0.000 1.268 320 L HN 0.251 nan 8.230 nan 0.000 0.428 321 P HA 0.150 nan 4.420 nan 0.000 0.275 321 P C -1.624 175.475 177.300 -0.335 0.000 1.227 321 P CA -0.294 62.668 63.100 -0.230 0.000 0.781 321 P CB 0.934 32.440 31.700 -0.325 0.000 0.906 322 Q N 2.856 122.435 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 0.000 0.000 0.250 322 Q C -0.107 175.774 176.000 -0.198 0.000 0.991 322 Q CA -0.516 55.162 55.803 -0.208 0.000 0.707 322 Q CB 0.811 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 0.159 120.516 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.671 4.550 0.000 0.000 0.293 323 Y C 1.691 177.618 175.900 0.045 0.000 1.133 323 Y CA 0.693 58.804 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.725 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.734 109.642 108.800 0.181 0.000 2.203 324 G HA2 -0.262 3.698 3.960 0.000 0.000 0.231 324 G HA3 -0.262 3.698 3.960 0.000 0.000 0.231 324 G C -0.521 174.467 174.900 0.146 0.000 1.058 324 G CA 0.064 45.244 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.282 119.239 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 0.000 0.000 0.259 325 D C 1.359 177.742 176.300 0.139 0.000 1.118 325 D CA -0.140 53.976 54.000 0.192 0.000 1.017 325 D CB 0.862 41.855 40.800 0.321 0.000 1.120 325 D HN 0.088 nan 8.370 nan 0.000 0.541 326 E N 0.024 120.288 120.200 0.107 0.000 2.046 326 E HA -0.120 4.230 4.350 0.000 0.000 0.190 326 E C 0.466 177.098 176.600 0.053 0.000 0.982 326 E CA 0.762 57.200 56.400 0.064 0.000 0.800 326 E CB 0.011 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 0.734 119.481 118.700 0.077 0.000 2.484 327 N HA -0.035 4.705 4.740 0.000 0.000 0.245 327 N C 0.043 175.503 175.510 -0.084 0.000 1.184 327 N CA -0.307 52.753 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 0.591 120.978 120.400 -0.021 0.000 2.107 328 D HA -0.096 4.544 4.640 0.000 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 -0.080 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 -0.048 119.699 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 329 Q C 1.913 177.845 176.000 -0.114 0.000 0.980 329 Q CA 0.565 56.317 55.803 -0.084 0.000 0.869 329 Q CB -0.344 28.368 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.120 121.021 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.330 4.340 0.000 0.000 0.208 330 L C 1.921 178.676 176.870 -0.192 0.000 1.085 330 L CA 1.942 56.702 54.840 -0.133 0.000 0.755 330 L CB -0.924 41.069 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.236 122.376 122.820 -0.346 0.000 1.877 331 A HA -0.273 4.047 4.320 0.000 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.017 53.801 52.037 -0.422 0.000 0.620 331 A CB -0.693 17.734 19.000 -0.955 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.498 119.783 120.400 -0.199 0.000 2.147 332 K HA -0.220 4.100 4.320 0.000 0.000 0.205 332 K C 2.276 178.818 176.600 -0.098 0.000 1.049 332 K CA 1.644 57.856 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 0.338 120.081 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 333 Q C 2.014 177.973 176.000 -0.068 0.000 0.971 333 Q CA 1.262 57.023 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.181 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 334 Q C 2.312 178.277 176.000 -0.057 0.000 0.986 334 Q CA 2.269 58.034 55.803 -0.063 0.000 0.843 334 Q CB -0.423 28.282 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.159 118.696 119.914 -0.098 0.000 2.469 335 V HA -0.269 3.851 4.120 0.000 0.000 0.251 335 V C 2.199 178.283 176.094 -0.016 0.000 1.064 335 V CA 2.009 64.239 62.300 -0.117 0.000 1.066 335 V CB -0.744 30.923 31.823 -0.260 0.000 0.667 335 V HN 0.175 nan 8.190 nan 0.000 0.461 336 Q N 0.984 120.765 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 336 Q C 1.402 177.405 176.000 0.005 0.000 0.978 336 Q CA 1.396 57.197 55.803 -0.003 0.000 0.844 336 Q CB -0.379 28.346 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 1.613 64.735 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 -0.375 120.063 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 0.000 0.000 0.243 341 D C 0.247 176.601 176.300 0.089 0.000 1.245 341 D CA -0.196 53.844 54.000 0.066 0.000 0.871 341 D CB -0.491 40.341 40.800 0.053 0.000 1.089 341 D HN 0.060 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.518 342 R HA 0.176 4.516 4.340 0.000 0.000 0.287 342 R C -0.949 175.374 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.059 0.000 0.967 342 R CB 1.735 32.059 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.980 123.429 120.400 0.080 0.000 2.416 343 K HA 0.142 4.462 4.320 0.000 0.000 0.283 343 K C -0.590 176.029 176.600 0.031 0.000 1.037 343 K CA -0.006 56.353 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.468 125.394 119.914 0.020 0.000 2.427 344 V HA 0.280 4.400 4.120 0.000 0.000 0.286 344 V C -0.300 175.809 176.094 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 3.391 123.320 119.914 0.025 0.000 2.769 345 V HA 0.884 5.004 4.120 0.000 0.000 0.312 345 V C 0.440 176.549 176.094 0.024 0.000 1.061 345 V CA -0.403 61.939 62.300 0.069 0.000 0.931 345 V CB 2.080 34.005 31.823 0.170 0.000 1.010 345 V HN 0.960 nan 8.190 nan 0.000 0.433 346 G N 1.947 110.758 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.669 3.960 0.000 0.000 0.311 346 G HA3 0.709 4.669 3.960 0.000 0.000 0.311 346 G C -1.469 173.431 174.900 -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 1.723 121.626 119.914 -0.018 0.000 2.876 347 V HA 0.477 4.597 4.120 0.000 0.000 0.312 347 V C -0.124 175.948 176.094 -0.037 0.000 1.085 347 V CA -1.363 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 2.015 122.508 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.418 4.340 0.000 0.000 0.174 348 R C 1.022 177.326 176.300 0.008 0.000 1.805 348 R CA 0.249 56.349 56.100 -0.000 0.000 1.368 348 R CB -0.947 29.373 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.737 111.805 114.554 -0.020 0.000 3.366 349 T HA 0.025 4.375 4.350 0.000 0.000 0.249 349 T C 1.166 175.936 174.700 0.115 0.000 1.028 349 T CA -0.220 61.890 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 0.925 121.198 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 0.000 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.725 57.175 56.400 0.082 0.000 0.809 350 E CB -0.272 29.481 29.700 0.089 0.000 0.756 350 E HN 0.501 nan 8.360 nan 0.000 0.459 351 E N 1.378 121.559 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.208 4.350 0.000 0.000 0.196 351 E C 1.944 178.718 176.600 0.290 0.000 0.996 351 E CA 1.326 57.811 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 -3.648 117.073 120.570 0.252 0.000 3.427 352 I HA 0.308 4.478 4.170 0.000 0.000 0.288 352 I C 1.878 178.278 176.117 0.472 0.000 1.249 352 I CA 0.674 62.287 61.300 0.521 0.000 1.421 352 I CB 0.100 38.298 38.000 0.330 0.000 1.086 352 I HN 0.033 nan 8.210 nan 0.000 0.448 353 A N 0.638 123.554 122.820 0.160 0.000 2.168 353 A HA -0.047 4.273 4.320 0.000 0.000 0.215 353 A C 1.629 179.236 177.584 0.038 0.000 1.152 353 A CA 0.829 52.891 52.037 0.042 0.000 0.716 353 A CB -0.880 18.021 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.546 119.862 120.300 0.180 0.000 2.546 354 Y HA 0.165 4.715 4.550 0.000 0.000 0.287 354 Y C 2.238 178.133 175.900 -0.009 0.000 1.158 354 Y CA 0.082 58.239 58.100 0.094 0.000 1.307 354 Y CB -0.444 38.098 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.247 107.628 108.800 0.126 0.000 3.126 355 G HA2 0.368 4.329 3.960 0.000 0.000 0.224 355 G HA3 0.368 4.329 3.960 0.000 0.000 0.224 355 G C 0.690 175.506 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.025 45.100 -0.325 0.000 0.759 355 G HN 0.425 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.952 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 0.000 0.000 0.272 356 G HA3 0.476 4.436 3.960 0.000 0.000 0.272 356 G C 0.309 175.057 174.900 -0.252 0.000 1.100 356 G CA 0.040 45.019 45.100 -0.203 0.000 1.197 356 G HN 1.882 nan 8.290 nan 0.000 0.561 357 G N -0.350 108.473 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.443 3.960 0.000 0.000 0.468 357 G HA3 0.483 4.443 3.960 0.000 0.000 0.468 357 G C -0.862 174.280 174.900 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 -1.245 117.645 118.700 0.316 0.000 3.091 358 N HA 0.654 5.394 4.740 0.000 0.000 0.329 358 N C 2.107 177.728 175.510 0.186 0.000 1.430 358 N CA -0.608 52.592 53.050 0.249 0.000 0.755 358 N CB 1.144 39.768 38.487 0.229 0.000 1.626 358 N HN 0.466 nan 8.380 nan 0.000 0.614 359 I N 0.078 120.702 120.570 0.091 0.000 2.210 359 I HA -0.422 3.748 4.170 0.000 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.770 63.085 61.300 0.026 0.000 1.323 359 I CB -0.411 37.614 38.000 0.042 0.000 1.017 359 I HN 0.589 nan 8.210 nan 0.000 0.427 360 H N 0.225 119.328 119.070 0.054 0.000 2.333 360 H HA -0.082 4.474 4.556 0.000 0.000 0.302 360 H C 2.235 177.646 175.328 0.137 0.000 1.075 360 H CA 1.675 57.760 56.048 0.062 0.000 1.348 360 H CB -0.280 29.494 29.762 0.020 0.000 1.393 360 H HN 0.357 nan 8.280 nan 0.000 0.509 361 C N 0.872 120.301 119.300 0.215 0.000 2.430 361 C HA 0.006 4.466 4.460 0.000 0.000 0.288 361 C C 2.199 177.442 174.990 0.421 0.000 1.448 361 C CA 0.974 60.198 59.018 0.342 0.000 1.784 361 C CB -1.502 26.561 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.308 119.368 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 0.000 0.000 0.333 362 I C 0.458 176.604 176.117 0.047 0.000 1.413 362 I CA 0.060 61.390 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 0.222 nan 8.210 nan 0.000 0.402 363 T N -1.100 113.488 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 0.000 0.000 0.288 363 T C -0.733 174.032 174.700 0.108 0.000 1.063 363 T CA -0.629 61.526 62.100 0.091 0.000 1.010 363 T CB 2.361 71.271 68.868 0.069 0.000 1.214 363 T HN 0.191 nan 8.240 nan 0.000 0.533 364 Q N 1.621 121.536 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.618 4.340 0.000 0.000 0.236 364 Q C -1.508 174.704 176.000 0.353 0.000 0.844 364 Q CA -0.498 55.455 55.803 0.250 0.000 0.972 364 Q CB 1.471 30.374 28.738 0.276 0.000 1.498 364 Q HN 0.840 nan 8.270 nan 0.000 0.454 365 Q N 2.705 122.664 119.800 0.265 0.000 2.230 365 Q HA 0.380 4.720 4.340 0.000 0.000 0.248 365 Q C -1.064 175.025 176.000 0.148 0.000 0.915 365 Q CA -0.457 55.464 55.803 0.197 0.000 0.900 365 Q CB 1.672 30.475 28.738 0.109 0.000 1.229 365 Q HN 0.753 nan 8.270 nan 0.000 0.439 366 Q N 3.249 123.030 119.800 -0.031 0.000 2.347 366 Q HA 0.404 4.744 4.340 0.000 0.000 0.262 366 Q C -2.339 173.517 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.435 55.803 -0.458 0.000 0.867 366 Q CB 1.517 29.993 28.738 -0.437 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.708 176.553 177.300 -0.066 0.000 1.220 367 P CA 0.160 63.218 63.100 -0.070 0.000 0.768 367 P CB 0.827 32.518 31.700 -0.014 0.000 0.848 368 A N 3.340 126.139 122.820 -0.036 0.000 2.387 368 A HA 0.319 4.639 4.320 0.000 0.000 0.251 368 A C 1.251 178.832 177.584 -0.005 0.000 1.113 368 A CA 0.928 52.952 52.037 -0.022 0.000 0.794 368 A CB -0.433 18.562 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.017 112.538 114.554 0.002 0.000 3.451 369 T HA 0.503 4.853 4.350 0.000 0.000 0.201 369 T C -0.090 174.615 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.987 68.868 0.023 0.000 1.251 369 T HN 1.358 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 4.340 0.000 0.000 0.249 370 L CA 0.000 54.846 54.840 0.009 0.000 0.813 370 L CB 0.000 42.063 42.059 0.006 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502