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_C 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 -0.014 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.110 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 1.084 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 3.359 123.698 120.570 -0.386 0.000 2.556 5 I HA -0.010 4.160 4.170 0.000 0.000 0.284 5 I C 0.763 176.729 176.117 -0.252 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 -0.640 0.000 1.394 5 I HN 0.643 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 0.323 176.936 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.032 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 1.818 120.529 118.700 0.019 0.000 2.205 7 N HA 0.046 4.786 4.740 0.000 0.000 0.201 7 N C -0.434 175.108 175.510 0.053 0.000 1.128 7 N CA 0.692 53.762 53.050 0.034 0.000 0.867 7 N CB 1.258 39.755 38.487 0.017 0.000 0.996 7 N HN 0.428 nan 8.380 nan 0.000 0.503 8 T N -3.690 110.917 114.554 0.090 0.000 2.841 8 T HA 0.359 4.710 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 71.514 68.868 0.090 0.000 1.253 8 T HN -0.220 nan 8.240 nan 0.000 0.511 9 T N 0.638 115.195 114.554 0.005 0.000 2.918 9 T HA 0.541 4.892 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 1.203 64.013 63.100 -0.483 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.546 0.000 0.787 11 K N -0.041 120.254 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 0.000 0.000 0.208 11 K C 2.016 178.598 176.600 -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 0.244 120.021 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 12 Q C 1.412 177.453 176.000 0.069 0.000 0.969 12 Q CA 1.600 57.408 55.803 0.008 0.000 0.838 12 Q CB 0.002 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.026 120.445 120.400 0.118 0.000 2.371 13 D HA 0.051 4.691 4.640 0.000 0.000 0.221 13 D C 0.452 176.993 176.300 0.400 0.000 0.986 13 D CA 1.017 55.174 54.000 0.263 0.000 0.899 13 D CB -0.005 40.968 40.800 0.289 0.000 0.902 13 D HN 0.423 nan 8.370 nan 0.000 0.530 14 G N -0.066 108.883 108.800 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 -0.306 174.619 174.900 0.041 0.000 1.099 14 G CA -0.404 44.764 45.100 0.112 0.000 0.919 14 G HN 0.199 nan 8.290 nan 0.000 0.496 15 F N -0.665 119.273 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.441 4.527 0.000 0.000 0.324 15 F C 0.686 176.466 175.800 -0.034 0.000 1.061 15 F CA -0.738 57.257 58.000 -0.008 0.000 0.954 15 F CB 1.978 40.988 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.418 109.002 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.032 3.960 0.000 0.000 0.239 19 G HA3 0.071 4.032 3.960 0.000 0.000 0.239 19 G C 0.770 175.192 174.900 -0.798 0.000 1.295 19 G CA 0.376 44.958 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.272 121.134 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.090 4.350 0.000 0.000 0.199 20 E C 1.911 178.419 176.600 -0.153 0.000 1.004 20 E CA 1.891 58.170 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.723 nan 8.360 nan 0.000 0.468 21 F N 0.662 120.670 119.950 0.098 0.000 2.325 21 F HA 0.175 4.702 4.527 0.001 0.000 0.299 21 F C 0.897 176.737 175.800 0.067 0.000 1.090 21 F CA 0.033 58.085 58.000 0.086 0.000 1.392 21 F CB -0.848 38.261 39.000 0.183 0.000 1.053 21 F HN -0.209 nan 8.300 nan 0.000 0.521 22 E N 1.961 122.230 120.200 0.114 0.000 2.468 22 E HA -0.093 4.258 4.350 0.000 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.164 56.322 56.400 0.142 0.000 1.016 22 E CB 0.339 30.056 29.700 0.028 0.000 0.980 22 E HN 0.205 nan 8.360 nan 0.000 0.467 23 K N 1.527 121.973 120.400 0.076 0.000 2.448 23 K HA -0.081 4.239 4.320 0.000 0.000 0.278 23 K C -0.472 176.141 176.600 0.023 0.000 1.009 23 K CA 0.381 56.698 56.287 0.051 0.000 0.995 23 K CB 0.315 32.842 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.852 122.661 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 0.000 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.795 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 1.124 121.497 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.203 4.320 0.000 0.000 0.204 25 K C 0.188 176.741 176.600 -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 0.804 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 0.374 4.714 4.340 0.000 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.951 29.524 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.233 120.695 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.684 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 39.503 38.000 0.013 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.650 124.915 121.300 -0.058 0.000 3.036 31 W HA 0.381 5.041 4.660 0.000 0.000 0.337 31 W C -2.883 173.449 176.519 -0.313 0.000 1.055 31 W CA -1.315 55.876 57.345 -0.255 0.000 1.248 31 W CB 2.171 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 0.819 63.311 63.100 -1.014 0.000 0.768 32 P CB 0.889 31.344 31.700 -2.075 0.000 0.842 33 W N 4.148 125.342 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.746 4.660 0.000 0.000 0.172 33 W C 0.033 176.647 176.519 0.158 0.000 1.081 33 W CA -0.251 57.104 57.345 0.017 0.000 1.641 33 W CB -0.708 28.815 29.460 0.105 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.333 123.263 120.500 -0.949 0.000 2.522 34 R HA 0.117 4.457 4.340 0.000 0.000 0.284 34 R C 0.316 176.551 176.300 -0.109 0.000 1.032 34 R CA 0.476 56.133 56.100 -0.737 0.000 1.049 34 R CB 0.290 29.931 30.300 -1.099 0.000 0.956 34 R HN -0.147 nan 8.270 nan 0.000 0.422 35 N N 2.370 121.060 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.643 4.740 0.000 0.000 0.183 35 N C -0.046 175.479 175.510 0.024 0.000 1.073 35 N CA 0.981 54.065 53.050 0.057 0.000 0.911 35 N CB 0.009 38.543 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.451 119.934 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 0.000 0.000 0.205 36 D C 1.391 177.668 176.300 -0.038 0.000 0.970 36 D CA 0.880 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.085 40.885 40.800 0.001 0.000 0.943 36 D HN 0.431 nan 8.370 nan 0.000 0.488 37 N N -1.487 117.140 118.700 -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 -0.389 0.000 1.092 37 N CA -0.188 52.678 53.050 -0.307 0.000 0.844 37 N CB 0.541 38.739 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.769 125.077 121.300 0.014 0.000 2.391 38 W HA 0.419 5.080 4.660 0.000 0.000 0.311 38 W C 0.315 176.845 176.519 0.018 0.000 1.087 38 W CA -1.009 56.349 57.345 0.022 0.000 1.209 38 W CB 0.770 30.209 29.460 -0.034 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.023 123.669 120.500 0.243 0.000 2.707 39 R HA 0.300 4.640 4.340 0.000 0.000 0.270 39 R C 0.126 176.511 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.318 30.667 30.300 0.082 0.000 1.084 39 R HN 0.569 nan 8.270 nan 0.000 0.528 40 L N 1.358 122.641 121.223 0.100 0.000 3.795 40 L HA -0.231 4.110 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 56.515 54.840 0.088 0.000 0.765 40 L CB -2.372 39.735 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.312 108.550 108.800 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 -2.572 120.312 122.820 0.107 0.000 3.383 42 A HA -0.261 4.060 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 2.368 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 0.917 nan 8.150 nan 0.000 0.933 43 K N -0.446 119.955 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 0.000 0.000 0.210 43 K C -0.464 176.120 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.411 56.287 0.001 0.000 0.927 43 K CB -1.632 30.896 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 1.355 178.644 177.300 -0.018 0.000 1.162 44 P CA 1.881 65.003 63.100 0.037 0.000 0.879 44 P CB -0.111 31.654 31.700 0.108 0.000 0.786 45 A N -0.463 122.315 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.019 4.320 0.000 0.000 0.219 45 A C 2.264 179.618 177.584 -0.385 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 -0.762 118.726 119.800 -0.522 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 1.875 57.225 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.181 120.504 120.400 -0.129 0.000 2.103 47 K HA -0.158 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 0.229 123.046 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 0.000 0.000 0.218 48 A C 1.819 179.405 177.584 0.004 0.000 1.169 48 A CA 1.058 53.106 52.037 0.018 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 -0.944 118.846 119.950 -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 1.025 58.873 58.000 -0.253 0.000 1.343 49 F CB -0.433 38.264 39.000 -0.505 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.498 50 L N 0.509 121.807 121.223 0.125 0.000 2.013 50 L HA -0.240 4.100 4.340 0.000 0.000 0.212 50 L C 2.133 179.066 176.870 0.104 0.000 1.073 50 L CA 1.955 56.903 54.840 0.181 0.000 0.753 50 L CB -0.767 41.397 42.059 0.175 0.000 0.890 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 E N -1.190 119.045 120.200 0.058 0.000 2.007 51 E HA -0.248 4.102 4.350 0.000 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.479 57.901 56.400 0.037 0.000 0.811 51 E CB -0.761 28.952 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.099 121.001 119.914 -0.020 0.000 2.636 52 V HA -0.312 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 -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.724 122.111 122.820 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 -0.709 18.360 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.106 120.344 120.200 0.062 0.000 2.219 54 E HA -0.189 4.161 4.350 0.000 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.030 57.463 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.208 124.073 122.820 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 1.231 53.343 52.037 0.126 0.000 0.616 55 A CB -0.405 18.663 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.627 121.305 120.570 0.180 0.000 2.454 56 I HA -0.173 3.997 4.170 0.000 0.000 0.254 56 I C 2.365 178.599 176.117 0.195 0.000 1.156 56 I CA 1.439 62.881 61.300 0.237 0.000 1.433 56 I CB -1.893 36.173 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.718 117.471 115.700 0.089 0.000 2.390 57 S HA -0.268 4.202 4.470 0.000 0.000 0.234 57 S C 1.673 176.268 174.600 -0.009 0.000 1.063 57 S CA 2.299 60.520 58.200 0.034 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 0.001 120.111 120.200 -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 -0.597 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 0.935 120.894 119.950 0.016 0.000 2.667 59 F HA 0.303 4.830 4.527 0.000 0.000 0.288 59 F C 0.579 176.372 175.800 -0.011 0.000 1.086 59 F CA -0.142 57.861 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 -0.611 119.668 120.200 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 -0.036 0.000 1.099 60 E CA -2.277 54.140 56.400 0.029 0.000 0.859 60 E CB 1.530 31.251 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 -0.405 62.606 63.100 -0.149 0.000 0.798 61 P CB 1.077 32.671 31.700 -0.178 0.000 0.979 62 V N 1.481 121.297 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 0.000 0.000 0.302 62 V C 0.411 176.358 176.094 -0.245 0.000 1.038 62 V CA -0.393 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.723 33.504 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.460 119.942 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.896 4.470 0.000 0.000 0.280 63 S C -0.493 174.046 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.647 58.200 -0.436 0.000 1.138 63 S CB 0.409 62.841 63.200 -1.280 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.548 125.757 121.223 -0.023 0.000 2.295 64 L HA 0.379 4.720 4.340 0.000 0.000 0.288 64 L C -0.665 176.262 176.870 0.097 0.000 1.079 64 L CA -0.164 54.725 54.840 0.082 0.000 0.830 64 L CB -0.372 41.710 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.693 125.114 119.300 0.202 0.000 2.246 65 C HA 0.621 5.081 4.460 0.000 0.000 0.329 65 C C 0.292 175.372 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.336 27.563 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.018 121.964 119.914 0.053 0.000 2.715 66 V HA 0.707 4.828 4.120 0.000 0.000 0.310 66 V C -2.908 173.199 176.094 0.023 0.000 1.054 66 V CA -2.612 59.682 62.300 -0.009 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 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 -2.220 175.033 177.300 -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 31.569 31.700 -0.299 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.104 178.359 177.300 -0.075 0.000 1.146 68 P CA 1.375 64.415 63.100 -0.100 0.000 0.813 68 P CB -0.144 31.475 31.700 -0.135 0.000 0.778 69 L N -1.995 119.164 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.261 4.340 0.000 0.000 0.211 69 L C 1.096 177.948 176.870 -0.029 0.000 1.106 69 L CA 1.173 55.966 54.840 -0.078 0.000 0.793 69 L CB -0.394 41.591 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.101 117.676 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 0.000 0.000 0.270 70 Q C 0.585 176.477 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.183 28.951 28.738 0.049 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.071 121.241 120.300 -0.218 0.000 2.163 71 Y HA -0.077 4.473 4.550 0.001 0.000 0.288 71 Y C 1.605 177.382 175.900 -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 0.157 nan 8.280 nan 0.000 0.497 72 E N 0.338 120.610 120.200 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 -0.093 0.000 1.019 72 E CA 1.623 58.042 56.400 0.032 0.000 0.819 72 E CB -0.438 29.292 29.700 0.050 0.000 0.739 72 E HN 0.588 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 4.550 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 1.254 54.246 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 0.144 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 4.172 4.320 0.000 0.000 0.220 74 A C 2.081 179.407 177.584 -0.431 0.000 1.170 74 A CA 1.049 52.692 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.583 19.000 -1.280 0.000 0.810 74 A HN 0.450 nan 8.150 nan 0.000 0.448 75 L N -0.772 120.193 121.223 -0.430 0.000 2.156 75 L HA 0.142 4.482 4.340 0.000 0.000 0.208 75 L C 2.482 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.890 56.537 54.840 -0.322 0.000 0.770 75 L CB -0.693 41.146 42.059 -0.367 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.657 122.086 122.820 -0.130 0.000 2.016 76 A HA -0.079 4.241 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 1.082 53.081 52.037 -0.063 0.000 0.662 76 A CB -0.372 18.604 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.988 119.486 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 0.000 0.000 0.208 77 R C 1.618 177.921 176.300 0.005 0.000 1.035 77 R CA 0.997 57.102 56.100 0.008 0.000 1.004 77 R CB -0.094 30.247 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.002 119.894 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.039 4.120 0.000 0.000 0.255 78 V C 1.786 177.867 176.094 -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 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.666 115.014 115.700 -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 0.586 58.773 58.200 -0.022 0.000 0.937 79 S CB -0.047 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.059 121.256 120.200 -0.006 0.000 2.409 80 E HA -0.039 4.311 4.350 0.000 0.000 0.198 80 E C 0.486 177.091 176.600 0.008 0.000 1.024 80 E CA 0.628 57.030 56.400 0.004 0.000 0.861 80 E CB 0.051 29.757 29.700 0.010 0.000 0.788 80 E HN 0.437 nan 8.360 nan 0.000 0.521 81 L N -0.218 121.011 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 0.000 0.000 0.246 81 L C 1.188 178.063 176.870 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 42.501 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.058 108.743 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 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 0.539 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 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.217 61.986 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.906 122.954 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 0.001 0.000 0.312 84 H C 1.459 176.761 175.328 -0.043 0.000 1.314 84 H CA 1.754 57.779 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.945 119.447 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 0.000 0.000 0.264 85 N C -0.896 174.500 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.803 53.050 -0.355 0.000 0.889 85 N CB 0.180 38.349 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.643 122.144 120.570 -0.116 0.000 2.339 86 I HA 0.299 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 1.087 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 5.792 126.221 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.051 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 -0.098 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.415 125.913 120.570 -0.120 0.000 2.306 88 I HA 0.211 4.381 4.170 0.000 0.000 0.288 88 I C 0.113 176.230 176.117 -0.001 0.000 1.036 88 I CA -0.729 60.467 61.300 -0.173 0.000 1.221 88 I CB 1.197 38.921 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.132 123.760 120.570 0.096 0.000 2.437 89 I HA 0.545 4.716 4.170 0.000 0.000 0.298 89 I C 0.169 176.447 176.117 0.269 0.000 0.984 89 I CA -0.572 60.854 61.300 0.210 0.000 1.214 89 I CB 1.188 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 -0.362 118.405 118.700 0.113 0.000 2.636 93 N HA 0.413 5.153 4.740 0.000 0.000 0.261 93 N C -0.487 175.285 175.510 0.437 0.000 1.195 93 N CA -0.891 52.305 53.050 0.242 0.000 0.902 93 N CB 0.980 39.631 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.661 119.961 120.400 0.371 0.000 2.234 94 D HA 0.035 4.675 4.640 0.000 0.000 0.205 94 D C -0.609 175.848 176.300 0.262 0.000 0.962 94 D CA 1.427 55.622 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.685 118.972 120.400 0.429 0.000 2.663 95 D HA 0.312 4.952 4.640 0.000 0.000 0.233 95 D C -1.417 175.162 176.300 0.464 0.000 1.240 95 D CA -0.598 53.714 54.000 0.520 0.000 0.774 95 D CB 1.589 42.973 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.216 125.111 122.820 0.125 0.000 2.805 96 A HA 0.400 4.720 4.320 0.000 0.000 0.301 96 A C -0.679 176.600 177.584 -0.508 0.000 1.557 96 A CA -0.176 51.781 52.037 -0.133 0.000 1.254 96 A CB -0.667 18.118 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.330 123.871 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 0.000 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.027 29.778 29.460 0.576 0.000 1.618 97 W HN 0.627 nan 8.180 nan 0.000 0.497 98 I N 1.459 122.197 120.570 0.279 0.000 2.462 98 I HA -0.347 3.823 4.170 0.000 0.000 0.259 98 I C 2.570 178.781 176.117 0.157 0.000 1.156 98 I CA 1.931 63.343 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 0.562 121.182 120.500 0.201 0.000 2.096 99 R HA -0.149 4.191 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 2.122 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 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.710 119.813 120.400 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 1.379 55.469 54.000 0.150 0.000 0.920 100 D CB -0.685 40.354 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.852 120.936 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.662 4.460 0.000 0.000 0.279 101 C C 1.835 176.710 174.990 -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 2.232 110.971 108.800 -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 -2.192 172.623 174.900 -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 -0.623 176.388 177.300 -0.482 0.000 1.249 103 P CA -0.195 62.607 63.100 -0.496 0.000 0.806 103 P CB 1.415 32.617 31.700 -0.831 0.000 0.984 104 T N 3.775 118.128 114.554 -0.335 0.000 3.029 104 T HA 0.344 4.694 4.350 0.000 0.000 0.346 104 T C 0.308 174.928 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.928 68.088 68.868 0.245 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.243 122.216 119.950 0.039 0.000 2.633 105 F HA 0.326 4.853 4.527 0.000 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.321 57.710 58.000 0.051 0.000 1.378 105 F CB 0.248 39.290 39.000 0.070 0.000 1.116 105 F HN 0.267 nan 8.300 nan 0.000 0.615 106 L N 0.484 121.912 121.223 0.341 0.000 2.389 106 L HA 0.856 5.197 4.340 0.000 0.000 0.249 106 L C -1.084 176.015 176.870 0.382 0.000 1.083 106 L CA -1.200 53.828 54.840 0.314 0.000 0.876 106 L CB 2.203 44.444 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.248 120.370 119.914 0.347 0.000 3.077 107 V HA 0.340 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 61.894 62.300 0.139 0.000 0.993 107 V CB 2.278 34.138 31.823 0.062 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.024 120.345 118.700 -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 53.129 53.050 -0.824 0.000 0.859 108 N CB 0.164 37.848 38.487 -1.338 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.303 120.577 120.400 -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 -1.183 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.582 nan 8.370 nan 0.000 0.426 110 K N -1.108 119.223 120.400 -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 1.046 109.823 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.747 3.960 0.000 0.000 0.208 111 G HA3 -0.213 3.747 3.960 0.000 0.000 0.208 111 G C -0.432 174.483 174.900 0.026 0.000 1.032 111 G CA -0.311 44.786 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.879 121.298 120.400 0.031 0.000 2.443 112 D HA 0.453 5.093 4.640 0.000 0.000 0.239 112 D C 0.088 176.516 176.300 0.213 0.000 1.136 112 D CA 0.294 54.373 54.000 0.131 0.000 0.879 112 D CB 1.874 42.796 40.800 0.203 0.000 1.195 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 L N 2.151 123.530 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 0.000 0.000 0.278 113 L C -0.215 176.839 176.870 0.307 0.000 0.996 113 L CA -0.396 54.618 54.840 0.289 0.000 0.831 113 L CB 1.191 43.364 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.238 123.953 120.500 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 -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.641 31.792 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.867 121.981 122.820 0.047 0.000 2.567 115 A HA 0.459 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 1.263 120.998 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.766 4.120 0.000 0.000 0.291 116 V C -1.362 174.242 176.094 -0.817 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.278 32.600 31.823 -0.836 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.969 126.987 120.400 -0.638 0.000 2.317 117 D HA 0.365 5.005 4.640 0.000 0.000 0.234 117 D C -0.386 175.630 176.300 -0.473 0.000 1.112 117 D CA -0.043 53.665 54.000 -0.486 0.000 0.840 117 D CB 0.648 41.278 40.800 -0.284 0.000 1.078 117 D HN 0.544 nan 8.370 nan 0.000 0.486 118 W N 1.941 123.191 121.300 -0.083 0.000 2.116 118 W HA 0.371 5.031 4.660 0.001 0.000 0.374 118 W C 0.822 177.360 176.519 0.031 0.000 1.445 118 W CA -0.872 56.465 57.345 -0.014 0.000 1.582 118 W CB 0.393 29.880 29.460 0.044 0.000 1.263 118 W HN 0.143 nan 8.180 nan 0.000 0.683 119 E N 0.989 121.392 120.200 0.339 0.000 2.249 119 E HA 0.243 4.593 4.350 0.000 0.000 0.280 119 E C -1.548 175.165 176.600 0.188 0.000 1.016 119 E CA -0.779 55.748 56.400 0.211 0.000 0.830 119 E CB 1.507 31.303 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.281 123.209 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 0.000 0.000 0.336 120 F C 0.260 175.790 175.800 -0.450 0.000 1.123 120 F CA -0.846 57.025 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 4.094 121.933 118.700 -1.435 0.000 2.365 121 N HA 0.424 5.164 4.740 0.000 0.000 0.257 121 N C -0.108 174.042 175.510 -2.267 0.000 1.287 121 N CA -0.029 51.794 53.050 -2.044 0.000 0.882 121 N CB 0.949 38.730 38.487 -1.177 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.707 121.981 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.140 4.320 0.000 0.000 0.280 122 A C 0.253 177.249 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.412 52.037 -1.753 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.755 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.334 117.508 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.626 4.660 0.001 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.340 58.389 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.288 107.274 108.800 -0.396 0.000 3.031 124 G HA2 0.279 4.239 3.960 0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 0.000 0.000 0.198 124 G C 0.922 175.612 174.900 -0.350 0.000 1.242 124 G CA 1.292 46.201 45.100 -0.318 0.000 0.878 124 G HN 1.835 nan 8.290 nan 0.000 0.493 125 G N -0.260 108.234 108.800 -0.510 0.000 2.464 125 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 125 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 125 G C 0.800 175.708 174.900 0.014 0.000 1.186 125 G CA 0.257 45.027 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 0.156 4.496 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 1.310 56.296 54.840 0.245 0.000 0.858 126 L CB 0.062 42.259 42.059 0.230 0.000 0.969 126 L HN 0.547 nan 8.230 nan 0.000 0.451 127 V N -1.393 118.547 119.914 0.043 0.000 2.575 127 V HA -0.051 4.069 4.120 0.000 0.000 0.242 127 V C 0.929 177.023 176.094 0.001 0.000 1.045 127 V CA 2.002 64.314 62.300 0.019 0.000 1.065 127 V CB 0.533 32.369 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.775 119.602 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 0.000 0.000 0.282 128 D C 0.667 176.907 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.059 0.000 0.820 128 D CB 0.181 40.942 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.559 109.299 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.174 3.960 0.000 0.000 0.238 129 G HA3 0.214 4.174 3.960 0.000 0.000 0.238 129 G C 0.956 175.818 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.432 121.581 121.223 -0.122 0.000 2.027 130 L HA 0.128 4.468 4.340 0.000 0.000 0.206 130 L C 0.875 177.746 176.870 0.002 0.000 1.074 130 L CA 1.420 56.176 54.840 -0.140 0.000 0.745 130 L CB -1.021 40.876 42.059 -0.270 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.904 114.538 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 131 Y C 0.590 176.745 175.900 0.426 0.000 1.058 131 Y CA -2.316 55.948 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.590 38.460 0.250 0.000 1.295 131 Y HN -0.131 nan 8.280 nan 0.000 0.487 132 F N 2.697 122.940 119.950 0.488 0.000 2.135 132 F HA 0.410 4.938 4.527 0.000 0.000 0.280 132 F C -1.787 174.157 175.800 0.240 0.000 1.109 132 F CA -0.627 57.593 58.000 0.367 0.000 1.163 132 F CB -1.059 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 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 -0.639 30.828 31.700 -0.390 0.000 0.840 134 W N 4.407 125.650 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.877 4.660 0.000 0.000 0.391 134 W C 0.738 177.329 176.519 0.120 0.000 0.962 134 W CA -0.449 56.978 57.345 0.138 0.000 1.900 134 W CB -0.650 28.927 29.460 0.196 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.369 120.728 120.400 -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 55.065 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.260 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.572 120.415 119.800 0.073 0.000 2.172 136 Q HA -0.064 4.277 4.340 0.000 0.000 0.200 136 Q C 1.548 177.620 176.000 0.120 0.000 0.964 136 Q CA 0.877 56.726 55.803 0.076 0.000 0.855 136 Q CB -0.129 28.648 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.568 121.092 120.400 0.206 0.000 2.149 137 D HA -0.044 4.597 4.640 0.000 0.000 0.201 137 D C 1.494 177.856 176.300 0.102 0.000 0.972 137 D CA 1.124 55.217 54.000 0.155 0.000 0.835 137 D CB -0.016 40.925 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.196 123.175 122.820 0.264 0.000 2.248 138 A HA -0.035 4.286 4.320 0.000 0.000 0.210 138 A C 2.132 179.769 177.584 0.089 0.000 1.174 138 A CA 0.582 52.752 52.037 0.221 0.000 0.750 138 A CB -0.454 18.737 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.483 119.775 121.223 0.058 0.000 2.357 139 L HA -0.021 4.319 4.340 0.000 0.000 0.211 139 L C 2.290 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.124 54.840 0.012 0.000 0.830 139 L CB -0.113 41.953 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.609 120.512 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.701 4.120 0.000 0.000 0.253 140 V C 2.768 178.796 176.094 -0.111 0.000 1.067 140 V CA 2.186 64.459 62.300 -0.046 0.000 1.047 140 V CB -1.273 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 0.075 122.819 122.820 -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 -0.203 0.000 1.186 141 A CA 2.351 54.273 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.334 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.096 120.511 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.271 4.340 0.000 0.000 0.234 142 R C 2.078 178.305 176.300 -0.121 0.000 1.134 142 R CA 2.076 58.099 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.546 119.794 120.400 -0.101 0.000 2.032 143 K HA -0.132 4.189 4.320 0.000 0.000 0.209 143 K C 1.951 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.633 57.871 56.287 -0.081 0.000 0.927 143 K CB -0.464 32.006 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.686 120.475 119.914 -0.207 0.000 2.626 144 V HA -0.214 3.906 4.120 0.000 0.000 0.252 144 V C 1.835 177.753 176.094 -0.294 0.000 1.067 144 V CA 1.551 63.624 62.300 -0.378 0.000 1.081 144 V CB -0.251 31.162 31.823 -0.684 0.000 0.686 144 V HN 0.429 nan 8.190 nan 0.000 0.468 145 C N 0.034 119.202 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.489 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 0.452 59.393 59.018 -0.128 0.000 1.778 145 C CB -0.972 26.669 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.225 121.387 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.315 4.350 0.000 0.000 0.190 146 E C 1.810 178.419 176.600 0.014 0.000 0.979 146 E CA 0.943 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 -1.143 119.449 120.570 0.036 0.000 3.680 147 I HA 0.096 4.266 4.170 0.000 0.000 0.306 147 I C 1.238 177.444 176.117 0.148 0.000 1.260 147 I CA 0.747 62.103 61.300 0.094 0.000 1.201 147 I CB 0.206 38.291 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.707 121.983 120.200 0.127 0.000 2.572 148 E HA 0.249 4.600 4.350 0.000 0.000 0.220 148 E C 1.173 177.844 176.600 0.117 0.000 0.945 148 E CA 0.519 57.023 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.022 109.867 108.800 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 0.529 45.660 45.100 0.051 0.000 1.026 149 G HN 0.616 nan 8.290 nan 0.000 0.506 150 V N 0.064 120.006 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 0.000 0.000 0.301 150 V C -0.095 175.983 176.094 -0.027 0.000 1.044 150 V CA -0.966 61.364 62.300 0.050 0.000 0.874 150 V CB 1.580 33.489 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.891 124.249 120.400 -0.071 0.000 2.352 151 D HA 0.501 5.141 4.640 0.000 0.000 0.238 151 D C 0.273 176.436 176.300 -0.229 0.000 1.286 151 D CA 0.699 54.598 54.000 -0.168 0.000 0.923 151 D CB 1.198 41.864 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 -0.454 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.737 63.788 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.487 120.621 120.300 -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 57.258 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 1.990 122.302 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.594 4.320 0.000 0.000 0.267 154 K C -0.545 175.934 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.477 32.912 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.896 116.257 114.554 -0.321 0.000 3.455 155 T HA 0.169 4.519 4.350 0.000 0.000 0.286 155 T C 0.235 174.969 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.195 68.496 68.868 -0.294 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.483 122.924 120.400 0.068 0.000 2.451 156 K HA -0.005 4.315 4.320 0.000 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.174 56.524 56.287 0.104 0.000 1.008 156 K CB 0.100 32.645 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.615 122.110 120.400 0.157 0.000 3.046 157 D HA -0.265 4.376 4.640 0.000 0.000 0.210 157 D C -0.688 175.778 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.156 39.691 40.800 0.078 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.620 121.671 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 0.000 0.000 0.370 158 F C -0.155 175.736 175.800 0.153 0.000 1.100 158 F CA -0.896 57.215 58.000 0.184 0.000 1.108 158 F CB 1.120 40.244 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.828 128.644 119.914 -0.164 0.000 2.353 159 V HA 0.532 4.652 4.120 0.000 0.000 0.264 159 V C -1.425 174.545 176.094 -0.206 0.000 1.049 159 V CA -0.178 62.060 62.300 -0.102 0.000 0.896 159 V CB 0.642 32.364 31.823 -0.168 0.000 1.025 159 V HN 0.673 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 0.736 5.077 4.340 0.000 0.000 0.262 160 L C -0.733 176.036 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.374 44.215 42.059 -0.364 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.581 122.676 120.200 -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 56.104 56.400 -0.051 0.000 0.790 161 E CB 1.464 31.265 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.958 111.717 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.649 3.960 0.000 0.000 0.219 162 G HA3 -0.312 3.649 3.960 0.000 0.000 0.219 162 G C 1.076 175.862 174.900 -0.191 0.000 1.193 162 G CA 0.839 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 -0.009 108.682 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 0.000 0.000 0.236 163 G HA3 0.284 4.244 3.960 0.000 0.000 0.236 163 G C 1.116 175.675 174.900 -0.568 0.000 1.324 163 G CA 1.004 45.947 45.100 -0.261 0.000 1.404 163 G HN 0.880 nan 8.290 nan 0.000 0.542 164 S N -0.812 114.523 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.886 4.470 0.000 0.000 0.248 164 S C 0.308 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.605 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 -1.351 119.008 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.812 4.170 0.000 0.000 0.293 165 I C -1.575 174.410 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.620 39.489 38.000 -0.218 0.000 1.258 165 I HN -0.068 nan 8.210 nan 0.000 0.421 166 H N 4.578 123.665 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 0.000 0.000 0.353 166 H C -0.989 174.443 175.328 0.173 0.000 1.109 166 H CA -0.601 55.516 56.048 0.115 0.000 1.192 166 H CB 2.817 32.664 29.762 0.140 0.000 1.555 166 H HN 0.515 nan 8.280 nan 0.000 0.518 167 V N 3.327 123.396 119.914 0.257 0.000 2.914 167 V HA 0.237 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 61.375 62.300 0.035 0.000 0.963 167 V CB 2.442 34.260 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.454 121.542 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.959 4.640 0.000 0.000 0.243 168 D C 1.152 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.090 53.767 54.000 -0.539 0.000 0.864 168 D CB 2.158 42.184 40.800 -1.290 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.121 110.882 108.800 -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 1.362 46.444 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.921 121.076 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.746 4.350 0.000 0.000 0.275 170 E C 0.799 177.352 176.600 -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 30.364 29.700 -0.039 0.000 1.109 170 E HN 0.278 nan 8.360 nan 0.000 0.394 171 G N 2.839 111.612 108.800 -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 0.502 4.853 4.350 0.000 0.000 0.321 172 T C -0.937 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.390 68.868 -0.019 0.000 1.159 172 T HN 0.451 nan 8.240 nan 0.000 0.469 173 V N 3.476 123.416 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 0.000 0.000 0.311 173 V C -1.643 174.518 176.094 0.113 0.000 1.138 173 V CA -1.066 61.279 62.300 0.073 0.000 1.007 173 V CB 2.080 33.896 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.214 127.533 121.223 0.161 0.000 2.313 174 L HA 0.572 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 -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.464 43.625 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.002 119.771 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.758 4.120 0.000 0.000 0.317 175 V C 0.077 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.502 61.608 62.300 -0.317 0.000 1.008 175 V CB 1.854 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 2.313 116.803 114.554 -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 -0.343 61.759 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 1.120 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 0.153 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.015 119.284 121.223 0.127 0.000 2.590 181 L HA 0.135 4.476 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 2.554 121.617 119.070 -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 -0.347 55.691 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.832 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.769 178.143 177.300 0.125 0.000 1.147 183 P CA 1.261 64.391 63.100 0.050 0.000 0.790 183 P CB 0.107 31.795 31.700 -0.020 0.000 0.780 184 S N -1.109 114.756 115.700 0.275 0.000 2.768 184 S HA 0.295 4.765 4.470 0.000 0.000 0.246 184 S C 0.535 175.111 174.600 -0.039 0.000 1.006 184 S CA -0.497 57.746 58.200 0.072 0.000 1.075 184 S CB -0.654 62.543 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.492 121.981 120.500 -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 -1.043 29.196 30.300 -0.101 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.911 121.544 118.700 -0.111 0.000 2.771 186 N HA -0.127 4.614 4.740 0.000 0.000 0.249 186 N C -2.149 173.271 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.382 53.050 -0.171 0.000 0.688 186 N CB -0.019 38.229 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C 0.001 177.326 177.300 0.043 0.000 1.357 187 P CA 1.004 64.107 63.100 0.005 0.000 0.839 187 P CB -0.243 31.480 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 0.412 4.968 4.556 0.000 0.000 0.270 188 H C 0.093 175.441 175.328 0.034 0.000 1.095 188 H CA -0.557 55.502 56.048 0.018 0.000 1.186 188 H CB -0.167 29.609 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.856 123.794 121.223 -0.475 0.000 2.329 189 L HA 0.391 4.731 4.340 0.000 0.000 0.279 189 L C 0.328 177.129 176.870 -0.115 0.000 1.014 189 L CA -0.598 54.066 54.840 -0.293 0.000 0.814 189 L CB 1.841 43.682 42.059 -0.363 0.000 1.257 189 L HN 0.520 nan 8.230 nan 0.000 0.424 190 T N -0.741 113.788 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.577 4.350 0.000 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.520 62.100 -0.029 0.000 1.015 190 T CB 0.741 69.600 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.158 120.522 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.181 4.320 0.000 0.000 0.203 191 K C 1.721 178.325 176.600 0.006 0.000 1.046 191 K CA 1.218 57.444 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.649 nan 8.250 nan 0.000 0.458 192 E N 1.092 121.300 120.200 0.013 0.000 2.033 192 E HA -0.149 4.201 4.350 0.000 0.000 0.189 192 E C 1.592 178.252 176.600 0.100 0.000 0.979 192 E CA 0.955 57.388 56.400 0.054 0.000 0.802 192 E CB -0.423 29.294 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.614 122.068 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 0.000 0.000 0.193 193 D C 2.253 178.666 176.300 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 1.116 121.828 120.570 0.236 0.000 2.194 194 I HA -0.272 3.898 4.170 0.000 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.294 62.818 61.300 0.372 0.000 1.355 194 I CB -0.318 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 0.779 121.167 120.200 0.313 0.000 2.077 195 E HA -0.218 4.132 4.350 0.000 0.000 0.193 195 E C 1.757 178.446 176.600 0.149 0.000 0.989 195 E CA 1.384 57.948 56.400 0.274 0.000 0.800 195 E CB -0.161 29.735 29.700 0.327 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.990 121.465 120.400 0.125 0.000 2.104 196 D HA -0.178 4.462 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 1.142 55.178 54.000 0.060 0.000 0.830 196 D CB -0.139 40.695 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.914 121.342 120.400 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 31.653 32.500 -0.185 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.536 121.779 121.223 0.033 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 1.456 56.325 54.840 0.048 0.000 0.764 198 L CB -0.242 41.817 42.059 0.001 0.000 0.900 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 K N -0.803 119.600 120.400 0.006 0.000 2.243 199 K HA -0.060 4.260 4.320 0.000 0.000 0.201 199 K C 1.331 177.876 176.600 -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 1.161 177.140 176.300 -0.535 0.000 0.963 200 D CA 1.075 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.167 40.589 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 0.164 4.714 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 0.087 58.089 58.100 -0.162 0.000 1.272 201 Y CB 0.507 38.864 38.460 -0.171 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.086 120.203 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 0.000 0.000 0.235 202 L C 0.465 177.352 176.870 0.027 0.000 1.070 202 L CA 0.181 55.080 54.840 0.097 0.000 0.888 202 L CB -0.335 41.791 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.999 117.695 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.567 4.740 0.000 0.000 0.247 203 N C -0.582 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.143 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.236 120.529 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.771 4.460 0.000 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.047 27.783 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.673 120.588 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 0.000 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.183 63.491 62.300 0.013 0.000 1.168 205 V CB -1.008 30.820 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.119 120.303 120.400 0.035 0.000 2.525 206 K HA 0.626 4.947 4.320 0.000 0.000 0.254 206 K C -1.966 174.667 176.600 0.055 0.000 0.934 206 K CA -0.605 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.065 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 -1.485 174.598 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.252 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 7.737 128.955 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.808 4.340 0.000 0.000 0.285 208 L C -0.645 176.270 176.870 0.076 0.000 1.074 208 L CA 0.362 55.324 54.840 0.202 0.000 0.817 208 L CB 0.932 43.147 42.059 0.259 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.510 125.973 121.300 0.271 0.000 2.309 209 W HA 0.506 5.166 4.660 0.000 0.000 0.332 209 W C -0.067 176.100 176.519 -0.588 0.000 0.962 209 W CA -0.629 56.687 57.345 -0.047 0.000 1.497 209 W CB 0.684 30.131 29.460 -0.022 0.000 1.308 209 W HN 0.181 nan 8.180 nan 0.000 0.384 210 V N 3.025 122.693 119.914 -0.410 0.000 3.237 210 V HA -0.024 4.097 4.120 0.000 0.000 0.305 210 V C 1.115 176.996 176.094 -0.356 0.000 1.096 210 V CA 0.158 62.062 62.300 -0.660 0.000 1.130 210 V CB 1.548 33.226 31.823 -0.242 0.000 1.048 210 V HN 0.523 nan 8.190 nan 0.000 0.484 211 K N 0.864 121.073 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.667 4.320 0.000 0.000 0.203 211 K C -0.707 175.842 176.600 -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 32.725 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.939 118.419 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.025 4.640 0.000 0.000 0.246 212 D C -1.299 174.974 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.886 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.137 nan 8.370 nan 0.000 0.426 213 G N -0.440 108.330 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.490 3.960 0.000 0.000 0.289 213 G HA3 0.529 4.490 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 0.398 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 38.168 38.000 -0.414 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.107 122.426 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.856 4.640 0.000 0.000 0.347 215 D C -1.693 174.489 176.300 -0.196 0.000 1.305 215 D CA -1.151 52.746 54.000 -0.173 0.000 0.870 215 D CB 1.026 41.688 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.452 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.480 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.142 117.114 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.829 4.550 0.000 0.000 0.248 217 Y C 1.889 177.689 175.900 -0.167 0.000 1.161 217 Y CA -0.544 57.504 58.100 -0.087 0.000 1.203 217 Y CB -0.039 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.354 120.478 120.200 -0.126 0.000 2.118 218 E HA -0.064 4.287 4.350 0.000 0.000 0.203 218 E C 1.794 178.134 176.600 -0.433 0.000 0.958 218 E CA 1.206 57.437 56.400 -0.281 0.000 0.957 218 E CB 0.100 29.589 29.700 -0.351 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.844 113.352 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 0.000 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.627 62.211 62.100 -0.862 0.000 1.085 219 T CB -0.180 67.965 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.076 119.571 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 0.000 0.000 0.248 220 N C 0.612 176.062 175.510 -0.099 0.000 1.110 220 N CA 0.983 53.922 53.050 -0.184 0.000 0.699 220 N CB -1.829 36.505 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.246 108.959 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.655 3.960 0.000 0.000 0.290 221 G HA3 -0.305 3.655 3.960 0.000 0.000 0.290 221 G C -0.117 174.801 174.900 0.031 0.000 1.098 221 G CA 0.288 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.297 117.714 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 0.000 0.000 0.370 222 H C 1.639 176.927 175.328 -0.067 0.000 1.172 222 H CA 0.034 56.035 56.048 -0.079 0.000 1.426 222 H CB 1.431 31.143 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.287 121.877 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 0.000 0.000 0.277 223 I C 1.284 177.450 176.117 0.083 0.000 1.243 223 I CA 0.435 61.751 61.300 0.027 0.000 1.459 223 I CB 0.002 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.539 119.886 120.400 0.043 0.000 2.355 224 D HA -0.127 4.514 4.640 0.000 0.000 0.253 224 D C 0.615 176.984 176.300 0.115 0.000 1.187 224 D CA 0.532 54.627 54.000 0.157 0.000 0.900 224 D CB -0.052 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.214 119.216 120.400 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 0.608 54.597 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 0.163 nan 8.370 nan 0.000 0.500 226 V N -2.261 117.645 119.914 -0.013 0.000 2.922 226 V HA 0.722 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 0.720 63.018 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 -0.861 121.972 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 0.000 0.000 0.292 227 A C -0.668 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.255 20.229 19.000 -0.044 0.000 1.285 227 A HN 1.835 nan 8.150 nan 0.000 0.433 228 C N -3.140 116.011 119.300 -0.249 0.000 3.167 228 C HA 0.711 5.171 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 -0.493 0.000 1.204 228 C CB -0.173 26.973 27.740 -0.990 0.000 1.467 228 C HN 1.015 nan 8.230 nan 0.000 0.446 229 F N 2.345 122.221 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 0.001 0.000 0.363 229 F C 1.545 177.471 175.800 0.211 0.000 1.122 229 F CA -0.692 57.350 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 0.293 4.463 4.170 0.000 0.000 0.286 230 I C 0.494 176.505 176.117 -0.177 0.000 1.268 230 I CA 0.295 61.699 61.300 0.172 0.000 1.414 230 I CB 0.059 37.896 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.711 122.079 120.500 -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 1.406 31.429 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.717 64.835 63.100 0.031 0.000 0.973 232 P CB 0.443 32.159 31.700 0.027 0.000 0.990 233 G N 3.480 112.411 108.800 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 -0.197 174.766 174.900 0.105 0.000 1.106 233 G CA -0.465 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.764 120.974 120.200 0.016 0.000 2.266 234 E HA 0.558 4.909 4.350 0.000 0.000 0.277 234 E C 0.223 176.707 176.600 -0.192 0.000 1.018 234 E CA -0.112 56.205 56.400 -0.138 0.000 0.840 234 E CB 2.615 32.163 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.462 118.256 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.056 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 -0.916 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.529 33.033 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.382 122.327 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 0.000 0.000 0.317 236 A C -0.499 177.064 177.584 -0.035 0.000 1.134 236 A CA -0.144 51.871 52.037 -0.036 0.000 0.866 236 A CB 1.526 20.614 19.000 0.148 0.000 1.329 236 A HN 2.293 nan 8.150 nan 0.000 0.477 237 C N 0.772 120.106 119.300 0.056 0.000 3.259 237 C HA 0.423 4.884 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 0.075 0.000 1.175 237 C CB -0.551 27.170 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.717 123.412 120.570 0.208 0.000 2.754 238 I HA 0.541 4.711 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 0.183 61.640 61.300 0.261 0.000 1.417 238 I CB 0.633 38.749 38.000 0.193 0.000 1.382 238 I HN 0.780 nan 8.210 nan 0.000 0.588 239 Y N 3.736 124.165 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.983 4.550 0.000 0.000 0.321 239 Y C -0.716 175.277 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.779 40.383 38.460 0.242 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.489 117.859 114.554 -0.307 0.000 2.906 240 T HA 0.337 4.687 4.350 0.000 0.000 0.295 240 T C -0.349 174.201 174.700 -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 -0.031 53.948 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.194 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.224 120.400 -0.102 0.000 2.356 242 D HA -0.032 4.609 4.640 0.000 0.000 0.272 242 D C 0.782 176.865 176.300 -0.360 0.000 1.337 242 D CA 0.222 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.333 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.180 122.228 120.400 -0.586 0.000 2.589 243 K HA -0.048 4.272 4.320 0.000 0.000 0.192 243 K C 0.518 176.877 176.600 -0.401 0.000 1.029 243 K CA 0.515 56.247 56.287 -0.925 0.000 1.031 243 K CB 0.563 32.657 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.195 119.883 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 0.000 0.000 0.216 244 E C -0.738 175.849 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.089 0.000 1.037 244 E CB 0.182 29.839 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.755 121.769 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.707 4.556 0.000 0.000 0.322 245 H C -1.383 173.883 175.328 -0.104 0.000 1.082 245 H CA -1.814 54.182 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 0.301 177.279 177.300 -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 -3.382 116.370 119.950 -0.331 0.000 2.695 247 F HA 0.164 4.691 4.527 0.001 0.000 0.303 247 F C 2.279 178.122 175.800 0.070 0.000 1.091 247 F CA -1.410 56.553 58.000 -0.062 0.000 1.300 247 F CB -1.475 37.540 39.000 0.025 0.000 1.071 247 F HN -0.187 nan 8.300 nan 0.000 0.578 248 Y N 1.951 122.328 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 4.550 0.001 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.461 58.100 0.077 0.000 1.079 248 Y CB -0.768 37.707 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.439 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 249 Q C 1.977 177.879 176.000 -0.163 0.000 0.987 249 Q CA 2.205 57.816 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.460 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.787 120.962 120.200 -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 1.282 57.679 56.400 -0.006 0.000 0.800 250 E CB -0.290 29.427 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.221 124.054 122.820 0.022 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 1.739 53.824 52.037 0.080 0.000 0.620 251 A CB -0.424 18.643 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.448 119.909 120.400 -0.071 0.000 2.025 252 K HA -0.060 4.260 4.320 0.000 0.000 0.207 252 K C 2.177 178.836 176.600 0.100 0.000 1.049 252 K CA 1.096 57.383 56.287 -0.000 0.000 0.933 252 K CB -0.321 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 0.957 123.785 122.820 0.013 0.000 1.978 253 A HA -0.169 4.151 4.320 0.000 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.170 253 A CA 2.021 54.093 52.037 0.059 0.000 0.636 253 A CB -0.632 18.373 19.000 0.009 0.000 0.810 253 A HN 0.489 nan 8.150 nan 0.000 0.448 254 A N -1.826 121.080 122.820 0.142 0.000 1.874 254 A HA 0.018 4.339 4.320 0.000 0.000 0.214 254 A C 2.118 179.861 177.584 0.266 0.000 1.189 254 A CA 1.421 53.564 52.037 0.176 0.000 0.615 254 A CB -0.777 18.294 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.575 121.967 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 255 Y C 1.910 177.870 175.900 0.100 0.000 1.155 255 Y CA 1.955 60.135 58.100 0.133 0.000 1.164 255 Y CB -0.204 38.375 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.752 119.888 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 0.000 0.000 0.199 256 D C 2.073 178.497 176.300 0.207 0.000 0.984 256 D CA 1.481 55.643 54.000 0.270 0.000 0.834 256 D CB -0.759 40.158 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.273 121.274 119.950 0.086 0.000 2.113 257 F HA -0.161 4.367 4.527 0.000 0.000 0.297 257 F C 2.036 177.848 175.800 0.020 0.000 1.103 257 F CA 0.802 58.834 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 0.763 122.016 121.223 0.051 0.000 1.970 258 L HA -0.243 4.097 4.340 0.000 0.000 0.212 258 L C 2.956 179.698 176.870 -0.215 0.000 1.071 258 L CA 2.345 57.106 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 -1.568 114.038 115.700 -0.158 0.000 2.402 259 S HA -0.236 4.234 4.470 0.000 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.039 59.175 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.746 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.537 120.268 119.800 -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 0.185 28.872 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.073 119.707 119.800 -0.276 0.000 2.309 261 Q HA 0.345 4.685 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 55.509 55.803 -0.293 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 0.512 115.014 114.554 -0.086 0.000 2.940 262 T HA 0.431 4.782 4.350 0.000 0.000 0.288 262 T C -0.474 174.238 174.700 0.021 0.000 1.033 262 T CA -0.551 61.535 62.100 -0.024 0.000 1.033 262 T CB 0.890 69.749 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.781 122.215 120.400 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 -0.167 40.711 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.405 122.439 122.820 0.039 0.000 1.832 264 A HA -0.127 4.194 4.320 0.000 0.000 0.214 264 A C 1.927 179.520 177.584 0.016 0.000 1.200 264 A CA 1.266 53.317 52.037 0.023 0.000 0.610 264 A CB -0.887 18.119 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.356 119.050 120.400 0.010 0.000 2.442 265 K HA -0.014 4.306 4.320 0.000 0.000 0.199 265 K C 1.296 177.901 176.600 0.009 0.000 1.044 265 K CA 0.735 57.026 56.287 0.007 0.000 0.941 265 K CB -0.181 32.321 32.500 0.002 0.000 0.759 265 K HN 0.767 nan 8.250 nan 0.000 0.472 266 G N 1.710 110.519 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.682 3.960 0.000 0.000 0.209 266 G HA3 -0.278 3.682 3.960 0.000 0.000 0.209 266 G C -0.040 174.866 174.900 0.010 0.000 1.015 266 G CA -0.079 45.028 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.941 122.449 120.500 0.012 0.000 2.698 267 R HA 0.418 4.758 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 -0.390 55.716 56.100 0.009 0.000 1.102 267 R CB -0.111 30.196 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.068 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.502 177.300 -0.015 0.000 1.244 268 P CA -0.529 62.562 63.100 -0.015 0.000 0.801 268 P CB 0.655 32.343 31.700 -0.021 0.000 1.006 269 L N 2.205 123.404 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.584 4.340 0.000 0.000 0.287 269 L C 1.359 178.182 176.870 -0.079 0.000 1.075 269 L CA 0.146 54.950 54.840 -0.060 0.000 0.839 269 L CB -0.233 41.758 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.642 124.012 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.459 4.320 0.000 0.000 0.238 270 K C -0.523 176.072 176.600 -0.009 0.000 1.149 270 K CA -0.301 55.974 56.287 -0.019 0.000 1.105 270 K CB -0.047 32.463 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.641 124.499 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.080 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 0.249 62.437 62.300 -0.187 0.000 1.126 271 V CB 0.160 31.683 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.245 122.193 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.187 4.556 0.001 0.000 0.315 272 H C -0.320 174.986 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.900 31.609 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.268 119.836 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 0.000 0.000 0.314 276 V C 0.571 176.871 176.094 0.342 0.000 1.064 276 V CA 0.259 62.788 62.300 0.382 0.000 0.952 276 V CB 1.123 33.156 31.823 0.350 0.000 1.020 276 V HN 1.630 nan 8.190 nan 0.000 0.439 277 T N 0.089 114.858 114.554 0.358 0.000 2.855 277 T HA 0.177 4.527 4.350 0.000 0.000 0.322 277 T C 0.486 175.248 174.700 0.105 0.000 1.088 277 T CA 0.427 62.693 62.100 0.275 0.000 1.104 277 T CB 0.583 69.540 68.868 0.147 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.338 120.107 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 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 0.265 56.556 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.543 121.749 120.200 0.010 0.000 2.281 279 E HA 0.231 4.582 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 -2.155 54.194 56.400 -0.084 0.000 0.798 279 E CB 1.747 31.388 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.107 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.034 177.300 -0.347 0.000 1.218 280 P CA -0.340 62.626 63.100 -0.223 0.000 0.780 280 P CB 0.603 32.210 31.700 -0.156 0.000 0.901 281 C N 3.273 122.462 119.300 -0.186 0.000 2.648 281 C HA 0.060 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 -0.128 58.865 59.018 -0.043 0.000 1.610 281 C CB -2.287 25.409 27.740 -0.073 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.605 124.016 120.300 0.184 0.000 2.504 282 Y HA 0.255 4.805 4.550 0.000 0.000 0.351 282 Y C 0.609 176.548 175.900 0.063 0.000 0.988 282 Y CA -0.882 57.284 58.100 0.109 0.000 1.239 282 Y CB 0.014 38.509 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.170 126.475 121.223 0.137 0.000 2.559 283 L HA 0.012 4.352 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 -0.250 0.000 0.907 283 L CB 0.124 42.096 42.059 -0.144 0.000 1.153 283 L HN 0.742 nan 8.230 nan 0.000 0.490 284 Q N 3.483 123.096 119.800 -0.312 0.000 2.359 284 Q HA 0.303 4.643 4.340 0.000 0.000 0.275 284 Q C -0.216 175.702 176.000 -0.137 0.000 1.082 284 Q CA -0.827 54.888 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 0.568 nan 8.270 nan 0.000 0.452 285 E N -0.829 119.330 120.200 -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 0.794 57.171 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 0.200 122.985 122.820 -0.058 0.000 2.125 286 A HA 0.114 4.435 4.320 0.000 0.000 0.219 286 A C 2.453 180.029 177.584 -0.014 0.000 1.156 286 A CA 1.694 53.701 52.037 -0.049 0.000 0.671 286 A CB -0.185 18.776 19.000 -0.064 0.000 0.794 286 A HN 0.541 nan 8.150 nan 0.000 0.459 287 A N -0.045 122.772 122.820 -0.004 0.000 1.972 287 A HA -0.077 4.244 4.320 0.000 0.000 0.219 287 A C 2.224 179.841 177.584 0.056 0.000 1.169 287 A CA 2.043 54.093 52.037 0.023 0.000 0.635 287 A CB -1.229 17.782 19.000 0.018 0.000 0.810 287 A HN 0.811 nan 8.150 nan 0.000 0.446 288 T N -2.017 112.565 114.554 0.046 0.000 3.284 288 T HA 0.284 4.634 4.350 0.000 0.000 0.252 288 T C 0.414 175.157 174.700 0.072 0.000 1.144 288 T CA 0.138 62.275 62.100 0.061 0.000 1.021 288 T CB -0.689 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 3.195 123.809 120.570 0.073 0.000 2.313 289 I HA 0.220 4.391 4.170 0.000 0.000 0.286 289 I C -0.476 175.716 176.117 0.126 0.000 1.091 289 I CA -0.980 60.366 61.300 0.076 0.000 1.216 289 I CB 0.323 38.347 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.397 125.862 120.400 0.109 0.000 2.563 290 D HA -0.087 4.553 4.640 0.000 0.000 0.229 290 D C -0.525 175.866 176.300 0.152 0.000 1.159 290 D CA 0.954 55.011 54.000 0.096 0.000 0.869 290 D CB 0.394 41.201 40.800 0.011 0.000 1.203 290 D HN 0.371 nan 8.370 nan 0.000 0.478 291 Y N -1.631 118.678 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.079 4.550 0.000 0.000 0.343 291 Y C -0.082 175.833 175.900 0.024 0.000 0.973 291 Y CA -1.434 56.675 58.100 0.015 0.000 1.064 291 Y CB 0.127 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 1.931 110.682 108.800 -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 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.935 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.681 nan 8.290 nan 0.000 0.536 305 I N 0.624 121.192 120.570 -0.003 0.000 2.932 305 I HA 0.302 4.472 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 1.056 62.352 61.300 -0.008 0.000 1.429 305 I CB 0.052 38.014 38.000 -0.065 0.000 1.339 305 I HN 1.188 nan 8.210 nan 0.000 0.589 306 A N 4.635 127.294 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.765 4.320 0.000 0.000 0.305 306 A C -0.218 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.706 18.964 19.000 -1.238 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.479 116.073 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.059 4.470 0.000 0.000 0.298 307 S C 0.282 174.939 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.380 63.514 63.200 -0.110 0.000 1.028 307 S HN 0.483 nan 8.310 nan 0.000 0.489 308 Y N 3.339 123.815 120.300 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 0.049 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.111 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 0.386 0.000 2.465 309 L HA -0.057 4.284 4.340 0.000 0.000 0.224 309 L C 0.335 177.185 176.870 -0.033 0.000 1.145 309 L CA 1.217 56.253 54.840 0.326 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 1.025 119.782 118.700 0.095 0.000 3.254 310 N HA 0.063 4.803 4.740 0.000 0.000 0.308 310 N C -0.657 174.894 175.510 0.068 0.000 1.281 310 N CA -0.007 53.062 53.050 0.031 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 -0.816 119.143 119.950 0.016 0.000 2.538 311 F HA 0.561 5.088 4.527 0.001 0.000 0.325 311 F C -0.513 175.271 175.800 -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 4.217 125.533 121.223 0.155 0.000 2.309 312 L HA 0.463 4.804 4.340 0.000 0.000 0.282 312 L C -0.792 176.116 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.544 43.675 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.835 127.422 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 0.000 0.000 0.286 313 I C 0.711 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.651 38.631 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.231 124.064 119.914 -0.133 0.000 3.596 314 V HA 0.479 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 61.536 62.300 -0.094 0.000 1.020 314 V CB 0.802 32.551 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.344 119.032 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 0.000 0.000 0.271 315 N C 0.630 176.160 175.510 0.033 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.885 39.406 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.005 108.819 108.800 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 0.071 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.404 107.161 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.577 3.960 0.000 0.000 0.292 317 G HA3 0.616 4.577 3.960 0.000 0.000 0.292 317 G C -1.323 173.140 174.900 -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 0.951 121.164 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 0.000 0.000 0.292 318 I C -0.799 175.180 176.117 -0.231 0.000 1.100 318 I CA -1.010 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.307 40.123 38.000 -0.308 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.789 127.292 120.570 -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 1.172 39.171 38.000 -0.000 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 -2.413 174.465 176.870 0.012 0.000 1.014 320 L CA -1.714 53.164 54.840 0.063 0.000 0.815 320 L CB 2.177 44.240 42.059 0.007 0.000 1.268 320 L HN 0.251 nan 8.230 nan 0.000 0.428 321 P HA 0.150 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 -0.229 0.000 0.781 321 P CB 0.935 32.440 31.700 -0.325 0.000 0.906 322 Q N 2.855 122.434 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 0.000 0.000 0.250 322 Q C -0.110 175.771 176.000 -0.198 0.000 0.991 322 Q CA -0.515 55.163 55.803 -0.208 0.000 0.707 322 Q CB 0.813 29.513 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.157 120.514 120.300 0.095 0.000 2.509 323 Y HA 0.122 4.672 4.550 0.000 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.690 58.802 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.725 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.740 109.648 108.800 0.181 0.000 2.203 324 G HA2 -0.263 3.698 3.960 0.000 0.000 0.231 324 G HA3 -0.263 3.698 3.960 0.000 0.000 0.231 324 G C -0.519 174.468 174.900 0.146 0.000 1.058 324 G CA 0.066 45.246 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.284 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 0.000 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.139 53.976 54.000 0.192 0.000 1.017 325 D CB 0.861 41.854 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.023 120.287 120.200 0.106 0.000 2.046 326 E HA -0.119 4.232 4.350 0.000 0.000 0.190 326 E C 0.468 177.100 176.600 0.053 0.000 0.982 326 E CA 0.758 57.197 56.400 0.064 0.000 0.800 326 E CB 0.012 29.739 29.700 0.045 0.000 0.756 326 E HN 0.440 nan 8.360 nan 0.000 0.449 327 N N 0.734 119.481 118.700 0.077 0.000 2.484 327 N HA -0.035 4.705 4.740 0.000 0.000 0.245 327 N C 0.046 175.505 175.510 -0.084 0.000 1.184 327 N CA -0.305 52.755 53.050 0.017 0.000 0.884 327 N CB 0.248 38.765 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.590 120.978 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 0.000 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.240 55.192 54.000 -0.080 0.000 0.869 328 D CB 0.325 41.173 40.800 0.079 0.000 1.022 328 D HN 0.032 nan 8.370 nan 0.000 0.461 329 Q N -0.047 119.700 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 329 Q C 1.914 177.845 176.000 -0.114 0.000 0.980 329 Q CA 0.565 56.318 55.803 -0.084 0.000 0.869 329 Q CB -0.344 28.367 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.118 121.023 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.330 4.340 0.000 0.000 0.208 330 L C 1.922 178.677 176.870 -0.192 0.000 1.085 330 L CA 1.941 56.701 54.840 -0.134 0.000 0.755 330 L CB -0.923 41.070 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.236 122.377 122.820 -0.346 0.000 1.877 331 A HA -0.274 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 2.019 53.803 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.734 19.000 -0.954 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.498 119.783 120.400 -0.199 0.000 2.147 332 K HA -0.220 4.100 4.320 0.000 0.000 0.205 332 K C 2.276 178.817 176.600 -0.098 0.000 1.049 332 K CA 1.643 57.855 56.287 -0.125 0.000 0.936 332 K CB -0.147 32.299 32.500 -0.090 0.000 0.722 332 K HN 0.699 nan 8.250 nan 0.000 0.446 333 Q N 0.339 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.161 4.340 0.000 0.000 0.198 333 Q C 2.014 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.263 57.024 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.181 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.170 4.340 0.000 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.270 58.035 55.803 -0.063 0.000 0.843 334 Q CB -0.424 28.280 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.156 118.699 119.914 -0.098 0.000 2.469 335 V HA -0.269 3.851 4.120 0.000 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.011 64.241 62.300 -0.117 0.000 1.066 335 V CB -0.746 30.921 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.984 120.765 119.800 -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 1.399 57.200 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.345 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.444 177.777 177.300 0.055 0.000 1.157 340 P CA 1.617 64.739 63.100 0.037 0.000 0.863 340 P CB 0.058 31.759 31.700 0.000 0.000 0.787 341 D N -0.380 120.058 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 0.000 0.000 0.243 341 D C 0.248 176.602 176.300 0.089 0.000 1.245 341 D CA -0.195 53.845 54.000 0.066 0.000 0.871 341 D CB -0.492 40.340 40.800 0.053 0.000 1.089 341 D HN 0.061 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.518 342 R HA 0.176 4.516 4.340 0.000 0.000 0.287 342 R C -0.948 175.375 176.300 0.039 0.000 1.135 342 R CA -0.819 55.316 56.100 0.058 0.000 0.967 342 R CB 1.736 32.059 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.979 123.427 120.400 0.080 0.000 2.416 343 K HA 0.142 4.462 4.320 0.000 0.000 0.283 343 K C -0.589 176.029 176.600 0.031 0.000 1.037 343 K CA -0.007 56.352 56.287 0.120 0.000 0.995 343 K CB 0.747 33.420 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.466 125.392 119.914 0.020 0.000 2.427 344 V HA 0.280 4.400 4.120 0.000 0.000 0.286 344 V C -0.299 175.810 176.094 0.026 0.000 1.034 344 V CA -0.735 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.603 33.395 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.388 123.317 119.914 0.025 0.000 2.769 345 V HA 0.885 5.005 4.120 0.000 0.000 0.312 345 V C 0.440 176.548 176.094 0.024 0.000 1.061 345 V CA -0.403 61.939 62.300 0.069 0.000 0.931 345 V CB 2.081 34.006 31.823 0.170 0.000 1.010 345 V HN 0.960 nan 8.190 nan 0.000 0.433 346 G N 1.942 110.754 108.800 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 -1.470 173.429 174.900 -0.001 0.000 1.298 346 G CA -0.528 44.571 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.724 121.628 119.914 -0.018 0.000 2.876 347 V HA 0.477 4.597 4.120 0.000 0.000 0.312 347 V C -0.123 175.949 176.094 -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 1.023 177.327 176.300 0.008 0.000 1.805 348 R CA 0.250 56.349 56.100 -0.000 0.000 1.368 348 R CB -0.946 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 -2.736 111.806 114.554 -0.020 0.000 3.366 349 T HA 0.024 4.375 4.350 0.000 0.000 0.249 349 T C 1.167 175.936 174.700 0.115 0.000 1.028 349 T CA -0.219 61.891 62.100 0.016 0.000 0.938 349 T CB -0.042 68.816 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.925 121.197 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 0.000 0.000 0.191 350 E C 1.942 178.397 176.600 -0.242 0.000 0.982 350 E CA 0.727 57.176 56.400 0.082 0.000 0.809 350 E CB -0.273 29.480 29.700 0.089 0.000 0.756 350 E HN 0.502 nan 8.360 nan 0.000 0.459 351 E N 1.379 121.560 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 0.000 0.000 0.196 351 E C 1.946 178.720 176.600 0.290 0.000 0.996 351 E CA 1.330 57.815 56.400 0.141 0.000 0.832 351 E CB -0.187 29.636 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.642 117.079 120.570 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 0.676 62.288 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 0.636 123.552 122.820 0.160 0.000 2.168 353 A HA -0.046 4.274 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 0.827 52.889 52.037 0.042 0.000 0.716 353 A CB -0.880 18.022 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.545 119.863 120.300 0.180 0.000 2.546 354 Y HA 0.164 4.715 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 0.083 58.239 58.100 0.094 0.000 1.307 354 Y CB -0.445 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 -1.249 107.627 108.800 0.126 0.000 3.126 355 G HA2 0.369 4.329 3.960 0.000 0.000 0.224 355 G HA3 0.369 4.329 3.960 0.000 0.000 0.224 355 G C 0.689 175.505 174.900 -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 0.308 175.057 174.900 -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 -0.349 108.474 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.444 3.960 0.000 0.000 0.468 357 G HA3 0.483 4.444 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 -1.245 117.644 118.700 0.316 0.000 3.091 358 N HA 0.654 5.394 4.740 0.000 0.000 0.329 358 N C 2.106 177.727 175.510 0.186 0.000 1.430 358 N CA -0.609 52.591 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 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.078 120.703 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 0.000 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.769 63.085 61.300 0.026 0.000 1.323 359 I CB -0.410 37.615 38.000 0.042 0.000 1.017 359 I HN 0.589 nan 8.210 nan 0.000 0.427 360 H N 0.221 119.323 119.070 0.054 0.000 2.333 360 H HA -0.081 4.476 4.556 0.000 0.000 0.302 360 H C 2.234 177.645 175.328 0.137 0.000 1.075 360 H CA 1.668 57.753 56.048 0.062 0.000 1.348 360 H CB -0.278 29.497 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.872 120.301 119.300 0.215 0.000 2.430 361 C HA 0.007 4.467 4.460 0.000 0.000 0.288 361 C C 2.199 177.441 174.990 0.421 0.000 1.448 361 C CA 0.972 60.195 59.018 0.342 0.000 1.784 361 C CB -1.502 26.562 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.305 119.371 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 0.000 0.000 0.333 362 I C 0.459 176.605 176.117 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 -1.103 113.485 114.554 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 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.269 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.618 121.533 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.618 4.340 0.000 0.000 0.236 364 Q C -1.511 174.700 176.000 0.353 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.469 30.373 28.738 0.276 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.702 122.661 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.723 4.340 0.000 0.000 0.248 365 Q C -1.065 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.460 55.461 55.803 0.197 0.000 0.900 365 Q CB 1.675 30.478 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.230 123.012 119.800 -0.030 0.000 2.347 366 Q HA 0.405 4.745 4.340 0.000 0.000 0.262 366 Q C -2.341 173.516 176.000 -0.239 0.000 0.980 366 Q CA -2.092 53.436 55.803 -0.457 0.000 0.867 366 Q CB 1.523 29.999 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.046 nan 4.420 nan 0.000 0.271 367 P C -0.708 176.553 177.300 -0.065 0.000 1.226 367 P CA 0.158 63.217 63.100 -0.069 0.000 0.765 367 P CB 0.829 32.520 31.700 -0.014 0.000 0.835 368 A N 3.341 126.140 122.820 -0.035 0.000 2.387 368 A HA 0.317 4.637 4.320 0.000 0.000 0.251 368 A C 1.252 178.833 177.584 -0.005 0.000 1.113 368 A CA 0.930 52.955 52.037 -0.021 0.000 0.794 368 A CB -0.434 18.561 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.013 112.543 114.554 0.002 0.000 3.451 369 T HA 0.503 4.853 4.350 0.000 0.000 0.201 369 T C -0.089 174.616 174.700 0.009 0.000 0.965 369 T CA 0.792 62.899 62.100 0.010 0.000 1.088 369 T CB -0.894 67.987 68.868 0.023 0.000 1.251 369 T HN 1.357 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 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