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_K DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.015 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.109 4.320 -0.000 0.000 0.267 3 K C -0.351 176.162 176.600 -0.146 0.000 1.028 3 K CA -0.891 55.337 56.287 -0.099 0.000 1.045 3 K CB 0.929 33.376 32.500 -0.089 0.000 1.400 3 K HN 0.180 nan 8.250 nan 0.000 0.522 4 R N 0.850 121.255 120.500 -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 -0.239 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.083 31.289 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.361 123.700 120.570 -0.387 0.000 2.556 5 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 5 I C 0.764 176.730 176.117 -0.253 0.000 1.114 5 I CA 0.569 61.647 61.300 -0.370 0.000 1.418 5 I CB 0.486 38.102 38.000 -0.641 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.699 124.031 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.627 4.320 -0.000 0.000 0.213 6 K C 0.325 176.938 176.600 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 32.635 32.500 -0.038 0.000 1.017 6 K HN 0.481 nan 8.250 nan 0.000 0.591 7 N N 1.817 120.528 118.700 0.019 0.000 2.236 7 N HA 0.046 4.786 4.740 -0.000 0.000 0.196 7 N C -0.433 175.108 175.510 0.053 0.000 1.114 7 N CA 0.693 53.764 53.050 0.034 0.000 0.859 7 N CB 1.256 39.754 38.487 0.017 0.000 0.982 7 N HN 0.428 nan 8.380 nan 0.000 0.493 8 T N -3.690 110.918 114.554 0.090 0.000 2.841 8 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 8 T C -0.402 174.392 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.591 71.513 68.868 0.090 0.000 1.253 8 T HN -0.221 nan 8.240 nan 0.000 0.511 9 T N 0.642 115.199 114.554 0.005 0.000 2.918 9 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 9 T C -1.905 172.607 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.031 69.636 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 1.205 64.015 63.100 -0.484 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.546 0.000 0.787 11 K N -0.043 120.252 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 11 K C 2.017 178.599 176.600 -0.031 0.000 1.048 11 K CA 1.718 57.952 56.287 -0.090 0.000 0.929 11 K CB -0.232 32.192 32.500 -0.126 0.000 0.713 11 K HN 0.170 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 1.601 57.408 55.803 0.008 0.000 0.838 12 Q CB 0.003 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.029 120.442 120.400 0.118 0.000 2.371 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 13 D C 0.451 176.992 176.300 0.401 0.000 0.986 13 D CA 1.015 55.173 54.000 0.263 0.000 0.899 13 D CB -0.004 40.970 40.800 0.289 0.000 0.902 13 D HN 0.422 nan 8.370 nan 0.000 0.530 14 G N -0.064 108.885 108.800 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 0.113 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 2.593 15 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 15 F C 0.686 176.465 175.800 -0.034 0.000 1.060 15 F CA -0.739 57.257 58.000 -0.008 0.000 0.940 15 F CB 1.979 40.989 39.000 0.016 0.000 1.268 15 F HN 0.534 nan 8.300 nan 0.000 0.475 19 G N 0.420 109.004 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.031 3.960 -0.000 0.000 0.239 19 G HA3 0.071 4.031 3.960 -0.000 0.000 0.239 19 G C 0.771 175.192 174.900 -0.798 0.000 1.295 19 G CA 0.377 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 1.912 178.421 176.600 -0.153 0.000 1.004 20 E CA 1.892 58.170 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.007 0.000 0.736 20 E HN 0.723 nan 8.360 nan 0.000 0.468 21 F N 0.665 120.673 119.950 0.098 0.000 2.325 21 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 21 F C 0.896 176.736 175.800 0.067 0.000 1.090 21 F CA 0.036 58.087 58.000 0.086 0.000 1.392 21 F CB -0.849 38.261 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.960 122.229 120.200 0.114 0.000 2.468 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 22 E C 0.088 176.740 176.600 0.086 0.000 1.192 22 E CA -0.166 56.319 56.400 0.142 0.000 1.016 22 E CB 0.339 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 1.528 121.974 120.400 0.076 0.000 2.448 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.278 23 K C -0.472 176.142 176.600 0.023 0.000 1.009 23 K CA 0.384 56.702 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 0.405 nan 8.250 nan 0.000 0.481 24 Q N 2.849 122.658 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 -0.000 0.000 0.274 24 Q C -0.180 175.808 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.794 55.803 -0.010 0.000 0.810 24 Q CB 1.743 30.477 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.121 121.493 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 25 K C 0.189 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.134 58.388 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.869 32.500 -0.061 0.000 0.722 25 K HN 0.804 nan 8.250 nan 0.000 0.443 26 Q N -1.384 118.356 119.800 -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 0.952 29.526 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.234 120.695 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 27 I C -1.293 174.735 176.117 -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 3.648 124.913 121.300 -0.057 0.000 3.036 31 W HA 0.381 5.041 4.660 -0.000 0.000 0.337 31 W C -2.884 173.448 176.519 -0.313 0.000 1.055 31 W CA -1.314 55.877 57.345 -0.255 0.000 1.248 31 W CB 2.172 31.577 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.026 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.817 63.309 63.100 -1.014 0.000 0.768 32 P CB 0.890 31.344 31.700 -2.076 0.000 0.842 33 W N 4.146 125.339 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 -0.000 0.000 0.172 33 W C 0.032 176.646 176.519 0.158 0.000 1.081 33 W CA -0.252 57.103 57.345 0.017 0.000 1.641 33 W CB -0.705 28.817 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.333 123.264 120.500 -0.948 0.000 2.522 34 R HA 0.117 4.457 4.340 -0.000 0.000 0.284 34 R C 0.315 176.550 176.300 -0.109 0.000 1.032 34 R CA 0.474 56.132 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 2.372 121.062 118.700 -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 0.025 0.000 1.073 35 N CA 0.980 54.065 53.050 0.057 0.000 0.911 35 N CB 0.010 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 -0.451 119.935 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 36 D C 1.392 177.669 176.300 -0.037 0.000 0.970 36 D CA 0.881 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 0.430 nan 8.370 nan 0.000 0.488 37 N N -1.486 117.142 118.700 -0.121 0.000 2.474 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 37 N C -0.589 174.688 175.510 -0.389 0.000 1.092 37 N CA -0.187 52.679 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 -0.001 nan 8.380 nan 0.000 0.458 38 W N 3.765 125.074 121.300 0.014 0.000 2.391 38 W HA 0.419 5.079 4.660 -0.000 0.000 0.311 38 W C 0.315 176.845 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.769 30.209 29.460 -0.034 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.025 123.671 120.500 0.244 0.000 2.707 39 R HA 0.300 4.640 4.340 -0.000 0.000 0.270 39 R C 0.124 176.509 176.300 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 30.668 30.300 0.082 0.000 1.084 39 R HN 0.570 nan 8.270 nan 0.000 0.528 40 L N 1.362 122.645 121.223 0.100 0.000 3.795 40 L HA -0.231 4.109 4.340 -0.000 0.000 0.489 40 L C 1.083 178.010 176.870 0.095 0.000 1.259 40 L CA 1.621 56.513 54.840 0.088 0.000 0.765 40 L CB -2.372 39.734 42.059 0.080 0.000 1.519 40 L HN 1.285 nan 8.230 nan 0.000 0.842 41 G N -0.312 108.551 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.268 41 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.389 46.556 45.100 0.112 0.000 0.677 41 G HN 2.378 nan 8.290 nan 0.000 0.532 42 A N -2.573 120.312 122.820 0.107 0.000 3.383 42 A HA -0.261 4.059 4.320 -0.000 0.000 0.264 42 A C 2.004 179.537 177.584 -0.086 0.000 1.154 42 A CA 2.369 54.416 52.037 0.017 0.000 1.179 42 A CB -1.577 17.375 19.000 -0.080 0.000 1.133 42 A HN 0.916 nan 8.150 nan 0.000 0.933 43 K N -0.448 119.953 120.400 0.001 0.000 2.044 43 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 43 K C -0.464 176.120 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.632 30.896 32.500 0.047 0.000 0.713 43 K HN 0.565 nan 8.250 nan 0.000 0.443 44 P HA -0.091 nan 4.420 nan 0.000 0.214 44 P C 1.354 178.643 177.300 -0.018 0.000 1.162 44 P CA 1.881 65.003 63.100 0.037 0.000 0.879 44 P CB -0.110 31.654 31.700 0.108 0.000 0.786 45 A N -0.464 122.314 122.820 -0.070 0.000 1.940 45 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 45 A C 2.264 179.618 177.584 -0.385 0.000 1.176 45 A CA 1.827 53.731 52.037 -0.222 0.000 0.631 45 A CB -1.430 17.227 19.000 -0.571 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.762 118.725 119.800 -0.521 0.000 2.050 46 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 46 Q C 2.256 178.041 176.000 -0.357 0.000 0.980 46 Q CA 1.873 57.223 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.180 120.502 120.400 -0.129 0.000 2.103 47 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 47 K C 1.950 178.552 176.600 0.003 0.000 1.048 47 K CA 1.127 57.407 56.287 -0.010 0.000 0.930 47 K CB -0.106 32.407 32.500 0.022 0.000 0.716 47 K HN 0.190 nan 8.250 nan 0.000 0.444 48 A N 0.228 123.046 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 48 A C 1.818 179.404 177.584 0.004 0.000 1.169 48 A CA 1.056 53.104 52.037 0.018 0.000 0.635 48 A CB -0.548 18.480 19.000 0.045 0.000 0.810 48 A HN 0.321 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 1.969 177.713 175.800 -0.093 0.000 1.089 49 F CA 1.022 58.870 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 0.228 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 -0.241 4.099 4.340 -0.000 0.000 0.212 50 L C 2.133 179.066 176.870 0.104 0.000 1.073 50 L CA 1.955 56.904 54.840 0.181 0.000 0.753 50 L CB -0.767 41.397 42.059 0.175 0.000 0.890 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 E N -1.191 119.044 120.200 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 1.478 57.900 56.400 0.037 0.000 0.811 51 E CB -0.761 28.953 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.099 121.001 119.914 -0.020 0.000 2.636 52 V HA -0.313 3.807 4.120 -0.000 0.000 0.258 52 V C 1.926 178.016 176.094 -0.007 0.000 1.092 52 V CA 2.102 64.374 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.725 122.111 122.820 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 -0.711 18.357 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.105 120.343 120.200 0.062 0.000 2.219 54 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 54 E C 1.956 178.592 176.600 0.060 0.000 0.998 54 E CA 1.034 57.467 56.400 0.055 0.000 0.818 54 E CB -0.202 29.527 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.209 124.075 122.820 0.076 0.000 1.873 55 A HA -0.143 4.177 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 1.238 53.350 52.037 0.126 0.000 0.616 55 A CB -0.408 18.660 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.629 121.307 120.570 0.180 0.000 2.454 56 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 56 I C 2.365 178.599 176.117 0.195 0.000 1.156 56 I CA 1.442 62.884 61.300 0.236 0.000 1.433 56 I CB -1.895 36.171 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.714 117.467 115.700 0.089 0.000 2.390 57 S HA -0.267 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 2.297 60.517 58.200 0.034 0.000 1.108 57 S CB -0.609 62.620 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N -0.002 120.108 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 58 E C 0.884 177.125 176.600 -0.598 0.000 1.069 58 E CA 0.750 56.913 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.932 120.892 119.950 0.015 0.000 2.667 59 F HA 0.303 4.830 4.527 -0.000 0.000 0.288 59 F C 0.578 176.371 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.860 58.000 0.004 0.000 1.297 59 F CB 0.641 39.641 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.612 119.666 120.200 0.130 0.000 2.432 60 E HA 0.293 4.643 4.350 -0.000 0.000 0.279 60 E C -3.073 173.506 176.600 -0.037 0.000 1.099 60 E CA -2.276 54.142 56.400 0.029 0.000 0.859 60 E CB 1.529 31.250 29.700 0.035 0.000 1.402 60 E HN -0.318 nan 8.360 nan 0.000 0.451 61 P HA 0.177 nan 4.420 nan 0.000 0.277 61 P C -0.507 176.697 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.605 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.671 31.700 -0.178 0.000 0.979 62 V N 1.480 121.296 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 62 V C 0.410 176.357 176.094 -0.245 0.000 1.038 62 V CA -0.392 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.723 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 4.463 119.945 115.700 -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 0.410 62.841 63.200 -1.281 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.548 125.757 121.223 -0.023 0.000 2.295 64 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 64 L C -0.664 176.263 176.870 0.096 0.000 1.079 64 L CA -0.165 54.724 54.840 0.082 0.000 0.830 64 L CB -0.372 41.711 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.697 125.118 119.300 0.202 0.000 2.246 65 C HA 0.620 5.080 4.460 -0.000 0.000 0.329 65 C C 0.293 175.373 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.343 27.555 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.013 121.958 119.914 0.053 0.000 2.715 66 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 66 V C -2.909 173.199 176.094 0.023 0.000 1.054 66 V CA -2.613 59.682 62.300 -0.009 0.000 0.928 66 V CB 1.464 33.030 31.823 -0.428 0.000 1.007 66 V HN 0.553 nan 8.190 nan 0.000 0.437 67 P HA 0.214 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.767 62.271 63.100 -0.103 0.000 0.775 67 P CB 0.048 31.568 31.700 -0.300 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.103 178.358 177.300 -0.075 0.000 1.146 68 P CA 1.375 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 -1.995 119.163 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 69 L C 1.097 177.949 176.870 -0.029 0.000 1.106 69 L CA 1.173 55.965 54.840 -0.078 0.000 0.793 69 L CB -0.393 41.592 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.101 117.676 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 -0.000 0.000 0.270 70 Q C 0.585 176.478 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.185 28.953 28.738 0.049 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.067 121.237 120.300 -0.217 0.000 2.163 71 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 71 Y C 1.604 177.380 175.900 -0.206 0.000 1.112 71 Y CA 1.696 59.652 58.100 -0.240 0.000 1.104 71 Y CB 0.462 38.822 38.460 -0.166 0.000 1.016 71 Y HN 0.156 nan 8.280 nan 0.000 0.497 72 E N 0.340 120.611 120.200 0.119 0.000 2.136 72 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 72 E C 2.041 178.585 176.600 -0.093 0.000 1.019 72 E CA 1.625 58.044 56.400 0.032 0.000 0.819 72 E CB -0.438 29.291 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.261 118.900 118.700 -0.103 0.000 2.039 73 N HA -0.190 4.549 4.740 -0.000 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.253 54.245 53.050 -0.096 0.000 0.847 73 N CB -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.150 123.706 122.820 -0.441 0.000 1.978 74 A HA -0.148 4.171 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 1.048 52.691 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.583 19.000 -1.281 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.772 120.194 121.223 -0.430 0.000 2.156 75 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 75 L C 2.481 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.889 56.536 54.840 -0.322 0.000 0.770 75 L CB -0.692 41.147 42.059 -0.367 0.000 0.914 75 L HN 0.290 nan 8.230 nan 0.000 0.439 76 A N -0.659 122.083 122.820 -0.130 0.000 2.016 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.079 53.078 52.037 -0.063 0.000 0.662 76 A CB -0.372 18.605 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.989 119.486 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 77 R C 1.617 177.920 176.300 0.005 0.000 1.035 77 R CA 0.996 57.101 56.100 0.008 0.000 1.004 77 R CB -0.094 30.248 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.003 119.895 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.038 4.120 -0.000 0.000 0.255 78 V C 1.786 177.866 176.094 -0.023 0.000 1.088 78 V CA 1.464 63.749 62.300 -0.026 0.000 1.109 78 V CB 0.298 32.080 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.669 115.011 115.700 -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 0.584 58.771 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 1.060 121.256 120.200 -0.006 0.000 2.338 80 E HA -0.039 4.310 4.350 -0.000 0.000 0.197 80 E C 0.485 177.090 176.600 0.008 0.000 1.007 80 E CA 0.630 57.032 56.400 0.004 0.000 0.849 80 E CB 0.051 29.757 29.700 0.010 0.000 0.774 80 E HN 0.436 nan 8.360 nan 0.000 0.506 81 L N -0.217 121.012 121.223 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 0.428 42.502 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.056 108.745 108.800 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 0.464 175.370 174.900 0.011 0.000 1.089 82 G CA 0.251 45.349 45.100 -0.004 0.000 0.640 82 G HN 0.539 nan 8.290 nan 0.000 0.510 83 S N -0.395 115.319 115.700 0.024 0.000 3.551 83 S HA -0.167 4.302 4.470 -0.000 0.000 0.547 83 S C 0.611 175.262 174.600 0.085 0.000 0.699 83 S CA 1.548 59.766 58.200 0.030 0.000 1.399 83 S CB -1.218 61.985 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.905 122.952 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 -0.000 0.000 0.312 84 H C 1.460 176.762 175.328 -0.043 0.000 1.314 84 H CA 1.756 57.780 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.944 119.445 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 85 N C -0.897 174.499 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.802 53.050 -0.355 0.000 0.889 85 N CB 0.179 38.348 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.645 122.146 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 86 I C 0.120 176.177 176.117 -0.100 0.000 0.994 86 I CA -0.969 60.273 61.300 -0.096 0.000 1.191 86 I CB 1.084 39.054 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.793 126.221 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.050 4.340 -0.000 0.000 0.301 87 R C -1.436 174.802 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.105 0.000 0.882 87 R CB 1.559 31.800 30.300 -0.098 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.417 125.915 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 88 I C 0.115 176.232 176.117 -0.001 0.000 1.036 88 I CA -0.729 60.467 61.300 -0.173 0.000 1.221 88 I CB 1.194 38.918 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.128 123.756 120.570 0.096 0.000 2.437 89 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 89 I C 0.170 176.448 176.117 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 39.307 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.364 118.404 118.700 0.113 0.000 2.636 93 N HA 0.414 5.154 4.740 -0.000 0.000 0.261 93 N C -0.487 175.285 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.981 39.633 38.487 0.275 0.000 1.627 93 N HN 0.425 nan 8.380 nan 0.000 0.491 94 D N -0.663 119.960 120.400 0.370 0.000 2.234 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 94 D C -0.609 175.847 176.300 0.261 0.000 0.962 94 D CA 1.426 55.620 54.000 0.325 0.000 0.855 94 D CB 0.045 40.829 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.684 118.972 120.400 0.428 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 1.588 42.971 40.800 0.972 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.215 125.110 122.820 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 -0.509 0.000 1.557 96 A CA -0.176 51.781 52.037 -0.134 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 2.331 123.872 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 -0.000 0.000 0.296 97 W C 0.759 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.028 29.778 29.460 0.576 0.000 1.618 97 W HN 0.626 nan 8.180 nan 0.000 0.497 98 I N 1.459 122.197 120.570 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 38.044 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.182 120.500 0.201 0.000 2.096 99 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 99 R C 1.786 178.155 176.300 0.114 0.000 1.127 99 R CA 2.123 58.289 56.100 0.110 0.000 0.968 99 R CB -0.308 30.032 30.300 0.067 0.000 0.861 99 R HN 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.714 119.809 120.400 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 -0.057 0.000 0.997 100 D CA 1.378 55.468 54.000 0.150 0.000 0.920 100 D CB -0.682 40.357 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.851 120.935 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.662 4.460 -0.000 0.000 0.279 101 C C 1.836 176.710 174.990 -0.193 0.000 1.305 101 C CA -0.116 58.572 59.018 -0.551 0.000 1.757 101 C CB -1.503 25.702 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.231 110.970 108.800 -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 -0.148 44.893 45.100 -0.099 0.000 0.880 102 G HN 0.561 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.625 176.386 177.300 -0.481 0.000 1.249 103 P CA -0.196 62.606 63.100 -0.496 0.000 0.806 103 P CB 1.418 32.619 31.700 -0.831 0.000 0.984 104 T N 3.761 118.114 114.554 -0.335 0.000 3.029 104 T HA 0.344 4.694 4.350 -0.000 0.000 0.346 104 T C 0.308 174.928 174.700 -0.133 0.000 1.211 104 T CA -0.142 61.917 62.100 -0.070 0.000 1.009 104 T CB -0.927 68.089 68.868 0.246 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.242 122.215 119.950 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 -0.320 57.710 58.000 0.051 0.000 1.378 105 F CB 0.247 39.289 39.000 0.070 0.000 1.116 105 F HN 0.267 nan 8.300 nan 0.000 0.615 106 L N 0.482 121.909 121.223 0.341 0.000 2.397 106 L HA 0.856 5.196 4.340 -0.000 0.000 0.251 106 L C -1.085 176.014 176.870 0.382 0.000 1.064 106 L CA -1.200 53.829 54.840 0.314 0.000 0.859 106 L CB 2.204 44.446 42.059 0.304 0.000 1.468 106 L HN 0.424 nan 8.230 nan 0.000 0.411 107 V N 0.250 120.372 119.914 0.347 0.000 3.077 107 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 107 V C -1.138 174.818 176.094 -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 2.025 120.346 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 108 N C 0.081 175.379 175.510 -0.353 0.000 1.114 108 N CA 0.573 53.128 53.050 -0.825 0.000 0.859 108 N CB 0.165 37.848 38.487 -1.339 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.302 120.577 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 109 D C -0.232 176.009 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.182 39.563 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 0.252 56.492 56.287 -0.078 0.000 1.043 110 K CB 1.714 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.045 109.822 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.747 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 -0.312 44.785 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.876 121.295 120.400 0.031 0.000 2.443 112 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 112 D C 0.087 176.515 176.300 0.213 0.000 1.136 112 D CA 0.293 54.371 54.000 0.131 0.000 0.879 112 D CB 1.876 42.798 40.800 0.203 0.000 1.195 112 D HN 0.438 nan 8.370 nan 0.000 0.443 113 L N 2.149 123.528 121.223 0.260 0.000 2.343 113 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 113 L C -0.216 176.839 176.870 0.307 0.000 0.996 113 L CA -0.395 54.618 54.840 0.289 0.000 0.831 113 L CB 1.190 43.363 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.235 123.950 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 -0.000 0.000 0.222 114 R C -1.251 175.136 176.300 0.145 0.000 1.551 114 R CA -0.168 56.000 56.100 0.113 0.000 1.034 114 R CB 1.641 31.791 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.869 121.979 122.820 0.047 0.000 2.567 115 A HA 0.460 4.780 4.320 -0.000 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.478 51.517 52.037 -0.071 0.000 0.661 115 A CB 1.207 20.038 19.000 -0.283 0.000 1.288 115 A HN 0.455 nan 8.150 nan 0.000 0.424 116 V N 1.262 120.997 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 116 V C -1.362 174.242 176.094 -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 -0.835 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.968 126.986 120.400 -0.638 0.000 2.317 117 D HA 0.365 5.004 4.640 -0.000 0.000 0.234 117 D C -0.387 175.629 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 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 2.166 118 W HA 0.371 5.031 4.660 -0.000 0.000 0.364 118 W C 0.821 177.359 176.519 0.031 0.000 1.344 118 W CA -0.873 56.464 57.345 -0.014 0.000 1.471 118 W CB 0.394 29.880 29.460 0.044 0.000 1.220 118 W HN 0.143 nan 8.180 nan 0.000 0.666 119 E N 0.994 121.397 120.200 0.339 0.000 2.249 119 E HA 0.242 4.592 4.350 -0.000 0.000 0.280 119 E C -1.546 175.166 176.600 0.187 0.000 1.016 119 E CA -0.776 55.751 56.400 0.211 0.000 0.830 119 E CB 1.500 31.296 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.287 123.214 119.950 -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 -0.844 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.808 39.716 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.095 121.934 118.700 -1.434 0.000 2.365 121 N HA 0.424 5.164 4.740 -0.000 0.000 0.257 121 N C -0.110 174.040 175.510 -2.266 0.000 1.287 121 N CA -0.030 51.793 53.050 -2.045 0.000 0.882 121 N CB 0.950 38.731 38.487 -1.178 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.709 121.983 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.280 122 A C 0.255 177.251 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.413 52.037 -1.752 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.756 0.000 1.034 122 A HN 0.657 nan 8.150 nan 0.000 0.529 123 W N -3.335 117.507 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.625 4.660 -0.000 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.337 58.386 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.290 107.272 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.198 124 G C 0.921 175.611 174.900 -0.351 0.000 1.242 124 G CA 1.291 46.201 45.100 -0.318 0.000 0.878 124 G HN 1.834 nan 8.290 nan 0.000 0.493 125 G N -0.258 108.235 108.800 -0.511 0.000 2.464 125 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G C 0.800 175.708 174.900 0.013 0.000 1.186 125 G CA 0.257 45.026 45.100 -0.552 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.848 122.223 121.223 0.255 0.000 2.552 126 L HA 0.156 4.495 4.340 -0.000 0.000 0.227 126 L C 2.795 179.720 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.245 0.000 0.858 126 L CB 0.061 42.258 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.391 118.549 119.914 0.043 0.000 2.575 127 V HA -0.052 4.068 4.120 -0.000 0.000 0.242 127 V C 0.929 177.024 176.094 0.001 0.000 1.045 127 V CA 2.004 64.316 62.300 0.019 0.000 1.065 127 V CB 0.532 32.368 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.775 119.603 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 -0.000 0.000 0.282 128 D C 0.666 176.907 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.180 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 0.557 109.297 108.800 -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 0.139 nan 8.290 nan 0.000 0.582 130 L N 0.429 121.579 121.223 -0.122 0.000 2.027 130 L HA 0.128 4.468 4.340 -0.000 0.000 0.206 130 L C 0.874 177.745 176.870 0.001 0.000 1.074 130 L CA 1.420 56.176 54.840 -0.140 0.000 0.745 130 L CB -1.018 40.879 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.904 114.538 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.984 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 -2.315 55.949 58.100 0.273 0.000 1.081 131 Y CB -0.020 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 2.699 122.941 119.950 0.488 0.000 2.135 132 F HA 0.410 4.937 4.527 -0.000 0.000 0.280 132 F C -1.786 174.158 175.800 0.240 0.000 1.109 132 F CA -0.627 57.594 58.000 0.367 0.000 1.163 132 F CB -1.060 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.896 176.302 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.037 63.100 -0.657 0.000 0.811 133 P CB -0.641 30.825 31.700 -0.390 0.000 0.840 134 W N 4.401 125.644 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.877 4.660 -0.000 0.000 0.391 134 W C 0.739 177.330 176.519 0.120 0.000 0.962 134 W CA -0.449 56.979 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 0.134 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 1.083 55.067 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.260 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.570 120.413 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 136 Q C 1.547 177.619 176.000 0.120 0.000 0.964 136 Q CA 0.875 56.724 55.803 0.076 0.000 0.855 136 Q CB -0.128 28.649 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.570 121.094 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 137 D C 1.494 177.855 176.300 0.102 0.000 0.972 137 D CA 1.124 55.217 54.000 0.155 0.000 0.835 137 D CB -0.015 40.926 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.195 123.173 122.820 0.264 0.000 2.248 138 A HA -0.034 4.285 4.320 -0.000 0.000 0.210 138 A C 2.131 179.769 177.584 0.089 0.000 1.174 138 A CA 0.582 52.751 52.037 0.221 0.000 0.750 138 A CB -0.454 18.737 19.000 0.319 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 0.608 120.511 119.914 -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 64.458 62.300 -0.046 0.000 1.047 140 V CB -1.273 30.533 31.823 -0.029 0.000 0.649 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N 0.076 122.820 122.820 -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 54.272 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.333 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.097 120.512 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 142 R C 2.078 178.305 176.300 -0.121 0.000 1.134 142 R CA 2.077 58.099 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.857 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.547 119.793 120.400 -0.101 0.000 2.032 143 K HA -0.131 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 1.631 57.869 56.287 -0.081 0.000 0.927 143 K CB -0.463 32.007 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.687 120.477 119.914 -0.207 0.000 2.626 144 V HA -0.214 3.905 4.120 -0.000 0.000 0.252 144 V C 1.834 177.752 176.094 -0.294 0.000 1.067 144 V CA 1.552 63.625 62.300 -0.378 0.000 1.081 144 V CB -0.252 31.161 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 0.029 4.489 4.460 -0.000 0.000 0.279 145 C C 2.511 177.467 174.990 -0.058 0.000 1.427 145 C CA 0.451 59.392 59.018 -0.128 0.000 1.778 145 C CB -0.973 26.669 27.740 -0.164 0.000 1.842 145 C HN 0.612 nan 8.230 nan 0.000 0.531 146 E N 1.224 121.386 120.200 -0.062 0.000 2.076 146 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 146 E C 1.810 178.418 176.600 0.014 0.000 0.979 146 E CA 0.939 57.324 56.400 -0.026 0.000 0.807 146 E CB -0.320 29.361 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.144 119.448 120.570 0.036 0.000 3.680 147 I HA 0.096 4.266 4.170 -0.000 0.000 0.306 147 I C 1.239 177.444 176.117 0.148 0.000 1.260 147 I CA 0.745 62.102 61.300 0.094 0.000 1.201 147 I CB 0.207 38.292 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.709 121.985 120.200 0.127 0.000 2.572 148 E HA 0.249 4.599 4.350 -0.000 0.000 0.220 148 E C 1.174 177.844 176.600 0.117 0.000 0.945 148 E CA 0.520 57.025 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.023 109.868 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.769 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 0.069 120.011 119.914 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 0.290 nan 8.190 nan 0.000 0.424 151 D N 3.891 124.248 120.400 -0.071 0.000 2.352 151 D HA 0.502 5.142 4.640 -0.000 0.000 0.238 151 D C 0.274 176.436 176.300 -0.229 0.000 1.286 151 D CA 0.698 54.597 54.000 -0.168 0.000 0.923 151 D CB 1.198 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 -1.160 114.343 115.700 -0.328 0.000 2.570 152 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 152 S C -1.559 172.768 174.600 -0.454 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.328 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 0.486 120.620 120.300 -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 -0.688 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 -0.544 175.935 176.600 -0.201 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.477 32.911 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 -0.322 0.000 3.455 155 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 155 T C 0.236 174.970 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.196 68.496 68.868 -0.293 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.482 122.922 120.400 0.068 0.000 2.451 156 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.178 56.528 56.287 0.104 0.000 1.008 156 K CB 0.099 32.644 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.615 122.109 120.400 0.157 0.000 3.046 157 D HA -0.265 4.375 4.640 -0.000 0.000 0.210 157 D C -0.689 175.778 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.157 39.690 40.800 0.078 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.619 121.670 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 -0.000 0.000 0.370 158 F C -0.156 175.736 175.800 0.153 0.000 1.100 158 F CA -0.896 57.214 58.000 0.184 0.000 1.108 158 F CB 1.122 40.246 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.830 128.645 119.914 -0.165 0.000 2.353 159 V HA 0.532 4.651 4.120 -0.000 0.000 0.264 159 V C -1.425 174.546 176.094 -0.205 0.000 1.049 159 V CA -0.176 62.062 62.300 -0.103 0.000 0.896 159 V CB 0.639 32.362 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.749 127.966 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.076 4.340 -0.000 0.000 0.262 160 L C -0.735 176.034 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.375 44.216 42.059 -0.364 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.578 122.672 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 161 E C 0.510 176.999 176.600 -0.186 0.000 0.923 161 E CA -0.265 56.104 56.400 -0.051 0.000 0.790 161 E CB 1.466 31.267 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.961 111.720 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G C 1.076 175.862 174.900 -0.191 0.000 1.193 162 G CA 0.840 45.892 45.100 -0.080 0.000 0.778 162 G HN 0.627 nan 8.290 nan 0.000 0.589 163 G N -0.010 108.680 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 -0.000 0.000 0.236 163 G HA3 0.284 4.244 3.960 -0.000 0.000 0.236 163 G C 1.114 175.674 174.900 -0.568 0.000 1.324 163 G CA 1.003 45.947 45.100 -0.262 0.000 1.404 163 G HN 0.881 nan 8.290 nan 0.000 0.542 164 S N -0.813 114.522 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.885 4.470 -0.000 0.000 0.248 164 S C 0.307 174.695 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.605 0.000 1.061 164 S CB -0.283 62.556 63.200 -0.601 0.000 1.037 164 S HN 0.621 nan 8.310 nan 0.000 0.584 165 I N -1.354 119.005 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 165 I C -1.575 174.409 176.117 -0.220 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.621 39.490 38.000 -0.218 0.000 1.258 165 I HN -0.068 nan 8.210 nan 0.000 0.421 166 H N 4.575 123.662 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 166 H C -0.990 174.442 175.328 0.173 0.000 1.109 166 H CA -0.600 55.517 56.048 0.115 0.000 1.192 166 H CB 2.817 32.663 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 0.238 4.357 4.120 -0.000 0.000 0.314 167 V C -0.110 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.376 62.300 0.035 0.000 0.963 167 V CB 2.443 34.261 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.450 121.538 120.400 -0.521 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 0.091 53.767 54.000 -0.540 0.000 0.864 168 D CB 2.158 42.184 40.800 -1.291 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.118 110.878 108.800 -0.066 0.000 2.816 169 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.229 169 G HA3 -0.317 3.643 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 0.924 121.080 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 170 E C 0.798 177.352 176.600 -0.078 0.000 1.002 170 E CA -0.495 55.868 56.400 -0.062 0.000 0.841 170 E CB 0.689 30.365 29.700 -0.039 0.000 1.109 170 E HN 0.278 nan 8.360 nan 0.000 0.394 171 G N 2.845 111.618 108.800 -0.045 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 0.977 46.058 45.100 -0.032 0.000 0.856 171 G HN 0.458 nan 8.290 nan 0.000 0.422 172 T N -1.589 112.927 114.554 -0.063 0.000 3.041 172 T HA 0.502 4.852 4.350 -0.000 0.000 0.321 172 T C -0.937 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.390 68.868 -0.019 0.000 1.159 172 T HN 0.450 nan 8.240 nan 0.000 0.469 173 V N 3.475 123.415 119.914 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 0.112 0.000 1.138 173 V CA -1.065 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 6.213 127.533 121.223 0.160 0.000 2.313 174 L HA 0.572 4.912 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 0.088 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 0.004 119.773 119.914 -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 1.855 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.310 116.799 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 -0.000 0.000 0.343 176 T C 0.172 174.950 174.700 0.129 0.000 1.146 176 T CA -0.341 61.760 62.100 0.003 0.000 1.016 176 T CB -0.201 68.668 68.868 0.002 0.000 1.046 176 T HN 1.121 nan 8.240 nan 0.000 0.496 180 L N 1.602 122.896 121.223 0.118 0.000 2.261 180 L HA -0.069 4.271 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 1.312 56.210 54.840 0.096 0.000 0.777 180 L CB -0.535 41.616 42.059 0.154 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.013 119.287 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 181 L C 1.304 178.200 176.870 0.043 0.000 1.099 181 L CA 0.271 55.144 54.840 0.056 0.000 0.872 181 L CB -0.628 41.438 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.554 121.617 119.070 -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 -0.348 55.690 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.833 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.769 178.143 177.300 0.124 0.000 1.147 183 P CA 1.262 64.392 63.100 0.050 0.000 0.790 183 P CB 0.107 31.795 31.700 -0.020 0.000 0.780 184 S N -1.111 114.753 115.700 0.275 0.000 2.768 184 S HA 0.295 4.765 4.470 -0.000 0.000 0.246 184 S C 0.535 175.111 174.600 -0.040 0.000 1.006 184 S CA -0.497 57.746 58.200 0.072 0.000 1.075 184 S CB -0.654 62.543 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.493 121.982 120.500 -0.018 0.000 3.190 185 R HA 0.247 4.587 4.340 -0.000 0.000 0.244 185 R C -1.083 175.142 176.300 -0.125 0.000 1.788 185 R CA 0.017 56.055 56.100 -0.104 0.000 1.160 185 R CB -1.041 29.198 30.300 -0.101 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.917 121.550 118.700 -0.112 0.000 2.771 186 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 186 N C -2.149 173.271 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.381 53.050 -0.171 0.000 0.688 186 N CB -0.019 38.229 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C -0.000 177.326 177.300 0.043 0.000 1.357 187 P CA 1.003 64.106 63.100 0.005 0.000 0.839 187 P CB -0.243 31.479 31.700 0.038 0.000 1.356 188 H N -3.230 115.840 119.070 0.001 0.000 2.893 188 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 188 H C 0.091 175.440 175.328 0.034 0.000 1.095 188 H CA -0.557 55.502 56.048 0.018 0.000 1.186 188 H CB -0.167 29.610 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.855 123.794 121.223 -0.474 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 -0.741 113.789 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.520 62.100 -0.029 0.000 1.015 190 T CB 0.741 69.601 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.157 120.521 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 191 K C 1.721 178.324 176.600 0.006 0.000 1.046 191 K CA 1.216 57.443 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.091 121.299 120.200 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 57.387 56.400 0.054 0.000 0.802 192 E CB -0.422 29.295 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.614 122.068 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 193 D C 2.252 178.665 176.300 0.188 0.000 0.994 193 D CA 0.885 54.956 54.000 0.118 0.000 0.828 193 D CB -0.531 40.327 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.117 121.829 120.570 0.236 0.000 2.194 194 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.295 62.818 61.300 0.372 0.000 1.355 194 I CB -0.318 37.901 38.000 0.365 0.000 1.046 194 I HN 0.035 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 1.758 178.447 176.600 0.149 0.000 0.989 195 E CA 1.385 57.949 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 0.989 121.464 120.400 0.125 0.000 2.104 196 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 196 D C 1.871 178.182 176.300 0.017 0.000 0.994 196 D CA 1.144 55.180 54.000 0.060 0.000 0.830 196 D CB -0.139 40.696 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.912 121.340 120.400 0.047 0.000 1.991 197 K HA -0.055 4.265 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 0.635 56.923 56.287 0.002 0.000 0.932 197 K CB -0.734 31.655 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 0.034 0.000 2.189 198 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 198 L C 2.031 178.925 176.870 0.039 0.000 1.097 198 L CA 1.456 56.326 54.840 0.049 0.000 0.764 198 L CB -0.242 41.818 42.059 0.001 0.000 0.900 198 L HN 0.192 nan 8.230 nan 0.000 0.436 199 K N -0.804 119.600 120.400 0.006 0.000 2.243 199 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 199 K C 1.328 177.873 176.600 -0.091 0.000 1.051 199 K CA 0.803 57.076 56.287 -0.023 0.000 0.970 199 K CB 0.069 32.563 32.500 -0.008 0.000 0.755 199 K HN 0.307 nan 8.250 nan 0.000 0.465 200 D N -0.227 120.057 120.400 -0.192 0.000 2.240 200 D HA -0.059 4.580 4.640 -0.000 0.000 0.206 200 D C 1.158 177.137 176.300 -0.536 0.000 0.963 200 D CA 1.073 54.827 54.000 -0.410 0.000 0.863 200 D CB 0.168 40.590 40.800 -0.630 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.336 119.904 120.300 -0.101 0.000 2.449 201 Y HA 0.165 4.715 4.550 -0.000 0.000 0.254 201 Y C 1.593 177.461 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.163 0.000 1.272 201 Y CB 0.508 38.865 38.460 -0.172 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.085 120.204 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 202 L C 0.466 177.352 176.870 0.027 0.000 1.070 202 L CA 0.184 55.082 54.840 0.097 0.000 0.888 202 L CB -0.334 41.792 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -1.002 117.691 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.567 4.740 -0.000 0.000 0.247 203 N C -0.583 174.917 175.510 -0.016 0.000 1.100 203 N CA 0.107 53.142 53.050 -0.024 0.000 0.687 203 N CB -0.923 37.557 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.238 120.532 119.300 -0.011 0.000 2.239 204 C HA 0.311 4.771 4.460 -0.000 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.747 58.266 59.018 -0.009 0.000 1.584 204 C CB 0.046 27.781 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.672 120.586 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.181 63.489 62.300 0.013 0.000 1.168 205 V CB -1.009 30.819 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.117 120.304 120.400 0.035 0.000 2.525 206 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 206 K C -1.966 174.667 176.600 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 5.949 125.909 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 207 V C -1.482 174.600 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.250 32.997 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.739 128.957 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 208 L C -0.644 176.271 176.870 0.076 0.000 1.074 208 L CA 0.362 55.323 54.840 0.202 0.000 0.817 208 L CB 0.932 43.146 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.511 125.974 121.300 0.271 0.000 2.289 209 W HA 0.506 5.166 4.660 -0.000 0.000 0.342 209 W C -0.065 176.102 176.519 -0.587 0.000 0.958 209 W CA -0.629 56.688 57.345 -0.047 0.000 1.492 209 W CB 0.683 30.130 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.027 122.695 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.097 4.120 -0.000 0.000 0.305 210 V C 1.114 176.995 176.094 -0.356 0.000 1.096 210 V CA 0.156 62.061 62.300 -0.659 0.000 1.130 210 V CB 1.548 33.227 31.823 -0.241 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 -0.709 175.840 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 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 -1.939 118.420 120.400 -0.069 0.000 2.683 212 D HA 0.384 5.024 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 53.460 54.000 -0.049 0.000 0.759 212 D CB 1.884 42.657 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.438 108.333 108.800 -0.050 0.000 2.730 213 G HA2 0.530 4.489 3.960 -0.000 0.000 0.289 213 G HA3 0.530 4.489 3.960 -0.000 0.000 0.289 213 G C 0.091 174.950 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.056 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.565 117.942 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.567 4.170 -0.000 0.000 0.325 214 I C -0.630 175.419 176.117 -0.113 0.000 1.403 214 I CA -0.135 61.099 61.300 -0.109 0.000 1.169 214 I CB 0.415 38.166 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 -1.692 174.490 176.300 -0.196 0.000 1.305 215 D CA -1.152 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.023 41.685 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.206 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.453 177.300 -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 -0.545 57.503 58.100 -0.087 0.000 1.203 217 Y CB -0.040 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.352 120.477 120.200 -0.126 0.000 2.118 218 E HA -0.064 4.286 4.350 -0.000 0.000 0.203 218 E C 1.793 178.133 176.600 -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 -0.352 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.843 113.353 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 219 T C 0.358 174.722 174.700 -0.560 0.000 1.139 219 T CA 0.627 62.210 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 1.075 119.570 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 220 N C 0.612 176.062 175.510 -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 36.504 38.487 -0.256 0.000 1.040 220 N HN 1.148 nan 8.380 nan 0.000 0.555 221 G N 0.248 108.960 108.800 -0.146 0.000 2.368 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.290 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.290 221 G C -0.117 174.802 174.900 0.031 0.000 1.098 221 G CA 0.290 45.348 45.100 -0.070 0.000 1.073 221 G HN 0.821 nan 8.290 nan 0.000 0.511 222 H N -1.296 117.715 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.869 4.556 -0.000 0.000 0.370 222 H C 1.639 176.927 175.328 -0.066 0.000 1.172 222 H CA 0.033 56.034 56.048 -0.079 0.000 1.426 222 H CB 1.431 31.142 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.290 121.881 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 -0.000 0.000 0.277 223 I C 1.283 177.449 176.117 0.083 0.000 1.243 223 I CA 0.434 61.751 61.300 0.027 0.000 1.459 223 I CB 0.002 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.541 119.885 120.400 0.043 0.000 2.355 224 D HA -0.126 4.513 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 54.626 54.000 0.157 0.000 0.900 224 D CB -0.051 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.214 119.217 120.400 0.051 0.000 2.457 225 D HA -0.002 4.638 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 0.606 54.595 54.000 -0.018 0.000 0.870 225 D CB 0.965 41.719 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.263 117.643 119.914 -0.013 0.000 2.922 226 V HA 0.723 4.842 4.120 -0.000 0.000 0.242 226 V C 0.761 176.872 176.094 0.030 0.000 1.094 226 V CA 0.719 63.017 62.300 -0.003 0.000 1.106 226 V CB 0.146 31.965 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.861 121.972 122.820 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 1.254 20.228 19.000 -0.044 0.000 1.285 227 A HN 1.835 nan 8.150 nan 0.000 0.433 228 C N -3.140 116.011 119.300 -0.248 0.000 3.167 228 C HA 0.711 5.171 4.460 -0.000 0.000 0.348 228 C C -1.676 173.131 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.493 0.000 1.204 228 C CB -0.172 26.974 27.740 -0.990 0.000 1.467 228 C HN 1.015 nan 8.230 nan 0.000 0.446 229 F N 2.348 122.224 119.950 -0.124 0.000 2.371 229 F HA 0.515 5.042 4.527 -0.000 0.000 0.363 229 F C 1.545 177.472 175.800 0.211 0.000 1.122 229 F CA -0.692 57.350 58.000 0.070 0.000 1.129 229 F CB 1.246 40.360 39.000 0.190 0.000 1.173 229 F HN 0.639 nan 8.300 nan 0.000 0.489 230 I N 0.483 121.178 120.570 0.208 0.000 3.419 230 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 230 I C 0.495 176.505 176.117 -0.178 0.000 1.268 230 I CA 0.298 61.701 61.300 0.172 0.000 1.414 230 I CB 0.057 37.895 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.708 122.076 120.500 -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 1.405 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 0.018 nan 4.420 nan 0.000 0.252 232 P C 0.343 177.677 177.300 0.057 0.000 1.183 232 P CA 1.715 64.834 63.100 0.031 0.000 0.973 232 P CB 0.444 32.160 31.700 0.027 0.000 0.990 233 G N 3.480 112.411 108.800 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 -0.196 174.766 174.900 0.105 0.000 1.106 233 G CA -0.464 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.763 120.972 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 234 E C 0.222 176.706 176.600 -0.192 0.000 1.018 234 E CA -0.111 56.206 56.400 -0.138 0.000 0.840 234 E CB 2.615 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 -1.466 118.253 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 235 V C -0.691 175.218 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.165 62.300 -0.367 0.000 1.063 235 V CB 1.528 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 -0.384 122.326 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 -0.000 0.000 0.317 236 A C -0.500 177.063 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.872 52.037 -0.036 0.000 0.866 236 A CB 1.526 20.615 19.000 0.148 0.000 1.329 236 A HN 2.294 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 4.883 4.460 -0.000 0.000 0.431 237 C C -0.898 174.210 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 0.000 1.175 237 C CB -0.554 27.167 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.717 123.412 120.570 0.208 0.000 2.754 238 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 238 I C -0.758 175.585 176.117 0.376 0.000 1.166 238 I CA 0.184 61.641 61.300 0.261 0.000 1.417 238 I CB 0.631 38.747 38.000 0.193 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.736 124.165 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.982 4.550 -0.000 0.000 0.321 239 Y C -0.715 175.279 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.778 40.382 38.460 0.241 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.490 117.860 114.554 -0.307 0.000 2.906 240 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 240 T C -0.346 174.203 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.422 70.278 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.851 121.196 120.400 -0.092 0.000 2.389 241 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 241 D C -0.147 176.082 176.300 -0.119 0.000 1.055 241 D CA -0.030 53.949 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.193 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.224 120.400 -0.102 0.000 2.356 242 D HA -0.032 4.608 4.640 -0.000 0.000 0.272 242 D C 0.783 176.867 176.300 -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 2.178 122.226 120.400 -0.586 0.000 2.589 243 K HA -0.049 4.271 4.320 -0.000 0.000 0.192 243 K C 0.519 176.878 176.600 -0.401 0.000 1.029 243 K CA 0.517 56.249 56.287 -0.924 0.000 1.031 243 K CB 0.563 32.657 32.500 -0.676 0.000 0.821 243 K HN 0.286 nan 8.250 nan 0.000 0.502 244 E N -0.196 119.882 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 -0.000 0.000 0.216 244 E C -0.737 175.850 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.282 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 2.757 121.771 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.706 4.556 -0.000 0.000 0.322 245 H C -1.383 173.883 175.328 -0.104 0.000 1.082 245 H CA -1.812 54.184 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.301 177.279 177.300 -0.537 0.000 1.146 246 P CA 1.319 64.008 63.100 -0.684 0.000 0.820 246 P CB 0.121 31.278 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 0.163 4.690 4.527 -0.000 0.000 0.303 247 F C 2.279 178.121 175.800 0.070 0.000 1.091 247 F CA -1.411 56.551 58.000 -0.062 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 1.952 122.329 120.300 0.128 0.000 1.940 248 Y HA -0.392 4.158 4.550 -0.000 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.315 60.461 58.100 0.077 0.000 1.079 248 Y CB -0.769 37.706 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.440 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 249 Q C 1.977 177.880 176.000 -0.163 0.000 0.987 249 Q CA 2.205 57.816 55.803 -0.321 0.000 0.858 249 Q CB -0.245 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 0.788 120.962 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 250 E C 1.831 178.436 176.600 0.007 0.000 0.989 250 E CA 1.284 57.681 56.400 -0.006 0.000 0.800 250 E CB -0.291 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 1.218 124.051 122.820 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 1.738 53.823 52.037 0.080 0.000 0.620 251 A CB -0.423 18.644 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.448 119.909 120.400 -0.071 0.000 2.057 252 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 252 K C 2.176 178.836 176.600 0.100 0.000 1.050 252 K CA 1.093 57.380 56.287 0.000 0.000 0.935 252 K CB -0.320 31.977 32.500 -0.339 0.000 0.715 252 K HN 0.364 nan 8.250 nan 0.000 0.439 253 A N 0.957 123.785 122.820 0.013 0.000 1.978 253 A HA -0.168 4.152 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 2.018 54.091 52.037 0.059 0.000 0.636 253 A CB -0.631 18.375 19.000 0.009 0.000 0.810 253 A HN 0.488 nan 8.150 nan 0.000 0.448 254 A N -1.827 121.079 122.820 0.143 0.000 1.874 254 A HA 0.019 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 1.420 53.562 52.037 0.176 0.000 0.615 254 A CB -0.776 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 1.574 121.967 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 255 Y C 1.909 177.869 175.900 0.100 0.000 1.155 255 Y CA 1.953 60.133 58.100 0.133 0.000 1.164 255 Y CB -0.202 38.376 38.460 0.198 0.000 0.978 255 Y HN 0.387 nan 8.280 nan 0.000 0.513 256 D N -0.751 119.888 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 256 D C 2.073 178.497 176.300 0.206 0.000 0.984 256 D CA 1.479 55.641 54.000 0.270 0.000 0.834 256 D CB -0.759 40.157 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.273 121.275 119.950 0.086 0.000 2.113 257 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 257 F C 2.035 177.847 175.800 0.020 0.000 1.103 257 F CA 0.804 58.836 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 0.761 122.014 121.223 0.049 0.000 1.970 258 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 258 L C 2.957 179.697 176.870 -0.215 0.000 1.071 258 L CA 2.344 57.104 54.840 -0.133 0.000 0.751 258 L CB -1.536 40.448 42.059 -0.125 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.565 114.040 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.042 59.178 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.745 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.535 120.266 119.800 -0.116 0.000 2.320 260 Q HA 0.289 4.629 4.340 -0.000 0.000 0.201 260 Q C -0.068 175.811 176.000 -0.201 0.000 0.910 260 Q CA 0.326 56.057 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.873 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.074 119.709 119.800 -0.276 0.000 2.309 261 Q HA 0.345 4.684 4.340 -0.000 0.000 0.264 261 Q C -0.512 175.399 176.000 -0.149 0.000 1.008 261 Q CA -0.118 55.510 55.803 -0.292 0.000 0.853 261 Q CB 2.393 30.805 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.513 115.015 114.554 -0.086 0.000 2.940 262 T HA 0.432 4.781 4.350 -0.000 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.551 61.534 62.100 -0.024 0.000 1.033 262 T CB 0.890 69.749 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.786 122.221 120.400 0.057 0.000 2.496 263 D HA 0.598 5.237 4.640 -0.000 0.000 0.283 263 D C 1.552 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.166 40.711 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.405 122.438 122.820 0.039 0.000 1.832 264 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 264 A C 1.927 179.520 177.584 0.016 0.000 1.200 264 A CA 1.266 53.317 52.037 0.023 0.000 0.610 264 A CB -0.887 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 -1.357 119.049 120.400 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 1.711 110.519 108.800 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 1.940 122.448 120.500 0.012 0.000 2.698 267 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 267 R C -2.271 174.035 176.300 0.010 0.000 1.026 267 R CA -0.389 55.716 56.100 0.009 0.000 1.102 267 R CB -0.109 30.198 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.502 177.300 -0.015 0.000 1.244 268 P CA -0.531 62.560 63.100 -0.015 0.000 0.801 268 P CB 0.657 32.344 31.700 -0.021 0.000 1.006 269 L N 2.209 123.407 121.223 -0.040 0.000 2.282 269 L HA 0.243 4.583 4.340 -0.000 0.000 0.287 269 L C 1.361 178.183 176.870 -0.079 0.000 1.075 269 L CA 0.149 54.953 54.840 -0.060 0.000 0.839 269 L CB -0.241 41.750 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.639 124.009 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.458 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 55.975 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 0.348 nan 8.250 nan 0.000 0.307 271 V N 4.643 124.501 119.914 -0.094 0.000 2.673 271 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 271 V C 0.807 176.900 176.094 -0.001 0.000 1.046 271 V CA 0.248 62.435 62.300 -0.187 0.000 1.126 271 V CB 0.161 31.684 31.823 -0.500 0.000 0.934 271 V HN 0.696 nan 8.190 nan 0.000 0.487 272 H N 3.247 122.195 119.070 -0.204 0.000 2.748 272 H HA 0.630 5.186 4.556 -0.000 0.000 0.315 272 H C -0.320 174.986 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.899 56.048 -0.106 0.000 1.444 272 H CB 1.901 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 -0.265 119.839 119.914 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 0.092 114.860 114.554 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 0.426 62.692 62.100 0.275 0.000 1.104 277 T CB 0.583 69.540 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.339 120.107 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 278 K C -0.042 176.569 176.600 0.019 0.000 1.039 278 K CA 0.266 56.557 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.544 121.750 120.200 0.010 0.000 2.281 279 E HA 0.232 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 -2.154 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.747 31.389 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.034 177.300 -0.347 0.000 1.218 280 P CA -0.341 62.625 63.100 -0.223 0.000 0.780 280 P CB 0.604 32.210 31.700 -0.156 0.000 0.901 281 C N 3.272 122.460 119.300 -0.186 0.000 2.648 281 C HA 0.060 4.520 4.460 -0.000 0.000 0.406 281 C C 0.427 175.518 174.990 0.168 0.000 1.406 281 C CA -0.127 58.865 59.018 -0.043 0.000 1.610 281 C CB -2.286 25.410 27.740 -0.074 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.604 124.014 120.300 0.184 0.000 2.504 282 Y HA 0.255 4.805 4.550 -0.000 0.000 0.351 282 Y C 0.610 176.548 175.900 0.064 0.000 0.988 282 Y CA -0.883 57.283 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 5.171 126.476 121.223 0.137 0.000 2.559 283 L HA 0.011 4.350 4.340 -0.000 0.000 0.274 283 L C -0.244 176.506 176.870 -0.200 0.000 1.205 283 L CA 0.933 55.623 54.840 -0.249 0.000 0.907 283 L CB 0.122 42.094 42.059 -0.144 0.000 1.153 283 L HN 0.743 nan 8.230 nan 0.000 0.490 284 Q N 3.487 123.099 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 -0.000 0.000 0.275 284 Q C -0.215 175.703 176.000 -0.137 0.000 1.082 284 Q CA -0.828 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.545 30.241 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.827 119.332 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.061 4.350 -0.000 0.000 0.246 285 E C 0.209 176.784 176.600 -0.042 0.000 1.165 285 E CA 0.795 57.171 56.400 -0.039 0.000 0.726 285 E CB -1.908 27.781 29.700 -0.018 0.000 1.271 285 E HN 0.785 nan 8.360 nan 0.000 0.397 286 A N 0.197 122.982 122.820 -0.058 0.000 2.125 286 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.687 53.695 52.037 -0.049 0.000 0.671 286 A CB -0.183 18.778 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.043 122.774 122.820 -0.004 0.000 1.972 287 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 287 A C 2.224 179.841 177.584 0.056 0.000 1.169 287 A CA 2.042 54.093 52.037 0.023 0.000 0.635 287 A CB -1.228 17.782 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.446 288 T N -2.017 112.565 114.554 0.046 0.000 3.284 288 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 288 T C 0.414 175.158 174.700 0.072 0.000 1.144 288 T CA 0.139 62.276 62.100 0.061 0.000 1.021 288 T CB -0.690 68.212 68.868 0.056 0.000 0.984 288 T HN 0.308 nan 8.240 nan 0.000 0.545 289 I N 3.195 123.809 120.570 0.073 0.000 2.313 289 I HA 0.221 4.390 4.170 -0.000 0.000 0.286 289 I C -0.476 175.717 176.117 0.126 0.000 1.091 289 I CA -0.980 60.366 61.300 0.076 0.000 1.216 289 I CB 0.322 38.346 38.000 0.041 0.000 1.434 289 I HN 0.106 nan 8.210 nan 0.000 0.487 290 D N 5.394 125.859 120.400 0.109 0.000 2.563 290 D HA -0.087 4.553 4.640 -0.000 0.000 0.229 290 D C -0.525 175.867 176.300 0.152 0.000 1.159 290 D CA 0.953 55.011 54.000 0.096 0.000 0.869 290 D CB 0.395 41.201 40.800 0.011 0.000 1.203 290 D HN 0.371 nan 8.370 nan 0.000 0.478 291 Y N -1.632 118.678 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 -0.000 0.000 0.343 291 Y C -0.081 175.833 175.900 0.024 0.000 0.973 291 Y CA -1.434 56.675 58.100 0.015 0.000 1.064 291 Y CB 0.126 38.590 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.928 110.679 108.800 -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 0.626 121.194 120.570 -0.003 0.000 2.932 305 I HA 0.303 4.473 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 1.051 62.347 61.300 -0.008 0.000 1.429 305 I CB 0.060 38.022 38.000 -0.065 0.000 1.339 305 I HN 1.188 nan 8.210 nan 0.000 0.589 306 A N 4.632 127.291 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.764 4.320 -0.000 0.000 0.305 306 A C -0.218 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.770 0.000 0.782 306 A CB 0.704 18.961 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 5.057 4.470 -0.000 0.000 0.298 307 S C 0.285 174.941 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.377 63.511 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.344 123.820 120.300 0.293 0.000 2.544 308 Y HA 0.178 4.728 4.550 -0.000 0.000 0.286 308 Y C 1.793 177.903 175.900 0.350 0.000 1.141 308 Y CA 0.049 58.305 58.100 0.260 0.000 1.299 308 Y CB 0.109 38.680 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.603 122.058 121.223 0.386 0.000 2.465 309 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 309 L C 0.336 177.186 176.870 -0.033 0.000 1.145 309 L CA 1.217 56.252 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 3.178 310 N HA 0.063 4.803 4.740 -0.000 0.000 0.300 310 N C -0.659 174.891 175.510 0.068 0.000 1.242 310 N CA -0.006 53.062 53.050 0.031 0.000 1.192 310 N CB -0.204 38.370 38.487 0.144 0.000 1.463 310 N HN 0.145 nan 8.380 nan 0.000 0.539 311 F N -0.818 119.142 119.950 0.016 0.000 2.538 311 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 311 F C -0.514 175.270 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.011 39.995 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 0.464 4.803 4.340 -0.000 0.000 0.282 312 L C -0.792 176.117 176.870 0.065 0.000 1.036 312 L CA -0.671 54.243 54.840 0.122 0.000 0.806 312 L CB 1.544 43.676 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.834 127.422 120.570 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 38.632 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.229 124.063 119.914 -0.134 0.000 3.596 314 V HA 0.479 4.599 4.120 -0.000 0.000 0.288 314 V C 0.329 176.367 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.800 32.549 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.343 119.031 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 -0.000 0.000 0.271 315 N C 0.630 176.160 175.510 0.033 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.884 39.405 38.487 0.057 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 0.023 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 0.212 175.098 174.900 -0.023 0.000 1.025 316 G CA 0.069 45.215 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.403 107.162 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 317 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 317 G C -1.323 173.139 174.900 -0.729 0.000 1.507 317 G CA -0.611 43.902 45.100 -0.978 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.955 121.167 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.572 4.170 -0.000 0.000 0.292 318 I C -0.798 175.181 176.117 -0.231 0.000 1.100 318 I CA -1.009 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.306 40.121 38.000 -0.308 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.791 127.294 120.570 -0.111 0.000 2.359 319 I HA 0.378 4.548 4.170 -0.000 0.000 0.284 319 I C -0.548 175.597 176.117 0.046 0.000 1.018 319 I CA -0.498 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.170 39.169 38.000 -0.001 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.702 130.941 121.223 0.027 0.000 2.334 320 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 320 L C -2.413 174.464 176.870 0.012 0.000 1.014 320 L CA -1.714 53.163 54.840 0.063 0.000 0.815 320 L CB 2.177 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 -0.295 62.668 63.100 -0.229 0.000 0.781 321 P CB 0.936 32.441 31.700 -0.324 0.000 0.906 322 Q N 2.857 122.436 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.250 322 Q C -0.109 175.772 176.000 -0.198 0.000 0.991 322 Q CA -0.515 55.163 55.803 -0.208 0.000 0.707 322 Q CB 0.811 29.512 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.158 120.516 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.692 58.803 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.725 38.460 -0.049 0.000 1.001 323 Y HN 0.760 nan 8.280 nan 0.000 0.555 324 G N 0.739 109.647 108.800 0.180 0.000 2.203 324 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 324 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 324 G C -0.520 174.467 174.900 0.146 0.000 1.058 324 G CA 0.066 45.246 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.285 119.236 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 -0.000 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.140 53.975 54.000 0.192 0.000 1.017 325 D CB 0.863 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.023 120.286 120.200 0.107 0.000 2.046 326 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 326 E C 0.466 177.098 176.600 0.053 0.000 0.982 326 E CA 0.758 57.196 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 0.737 119.483 118.700 0.077 0.000 2.484 327 N HA -0.035 4.705 4.740 -0.000 0.000 0.245 327 N C 0.044 175.504 175.510 -0.084 0.000 1.184 327 N CA -0.306 52.755 53.050 0.017 0.000 0.884 327 N CB 0.248 38.766 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.590 120.977 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.241 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 1.914 177.846 176.000 -0.114 0.000 0.980 329 Q CA 0.567 56.319 55.803 -0.084 0.000 0.869 329 Q CB -0.345 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 -0.119 121.022 121.223 -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 -0.191 0.000 1.085 330 L CA 1.940 56.700 54.840 -0.133 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 -0.235 122.378 122.820 -0.346 0.000 1.877 331 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.018 53.802 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.735 19.000 -0.955 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.498 119.783 120.400 -0.199 0.000 2.147 332 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 332 K C 2.276 178.817 176.600 -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 4.160 4.340 -0.000 0.000 0.198 333 Q C 2.014 177.973 176.000 -0.068 0.000 0.971 333 Q CA 1.262 57.023 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.182 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 334 Q C 2.311 178.277 176.000 -0.057 0.000 0.986 334 Q CA 2.271 58.036 55.803 -0.063 0.000 0.843 334 Q CB -0.425 28.280 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.159 118.696 119.914 -0.098 0.000 2.469 335 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 335 V C 2.199 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.011 64.241 62.300 -0.117 0.000 1.066 335 V CB -0.745 30.922 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 1.395 57.197 55.803 -0.003 0.000 0.844 336 Q CB -0.379 28.346 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.444 177.777 177.300 0.055 0.000 1.157 340 P CA 1.614 64.736 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.001 0.000 0.787 341 D N -0.379 120.060 120.400 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 53.844 54.000 0.066 0.000 0.871 341 D CB -0.491 40.341 40.800 0.053 0.000 1.089 341 D HN 0.060 nan 8.370 nan 0.000 0.464 342 R N 0.585 121.139 120.500 0.090 0.000 2.518 342 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 342 R C -0.949 175.375 176.300 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 0.039 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 -0.589 176.030 176.600 0.031 0.000 1.037 343 K CA -0.007 56.352 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.470 125.396 119.914 0.020 0.000 2.427 344 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 344 V C -0.298 175.812 176.094 0.026 0.000 1.034 344 V CA -0.735 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.601 33.393 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.394 123.323 119.914 0.025 0.000 2.769 345 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 345 V C 0.441 176.550 176.094 0.024 0.000 1.061 345 V CA -0.402 61.939 62.300 0.069 0.000 0.931 345 V CB 2.079 34.004 31.823 0.170 0.000 1.010 345 V HN 0.960 nan 8.190 nan 0.000 0.433 346 G N 1.944 110.756 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.669 3.960 -0.000 0.000 0.311 346 G HA3 0.709 4.669 3.960 -0.000 0.000 0.311 346 G C -1.469 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.528 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.719 121.623 119.914 -0.018 0.000 2.962 347 V HA 0.477 4.597 4.120 -0.000 0.000 0.313 347 V C -0.123 175.949 176.094 -0.037 0.000 1.099 347 V CA -1.363 60.928 62.300 -0.016 0.000 0.971 347 V CB 2.135 33.953 31.823 -0.009 0.000 1.028 347 V HN 0.688 nan 8.190 nan 0.000 0.430 348 R N 2.013 122.505 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.418 4.340 -0.000 0.000 0.174 348 R C 1.021 177.325 176.300 0.008 0.000 1.805 348 R CA 0.250 56.349 56.100 -0.000 0.000 1.368 348 R CB -0.948 29.372 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.739 111.803 114.554 -0.020 0.000 3.366 349 T HA 0.025 4.375 4.350 -0.000 0.000 0.249 349 T C 1.167 175.936 174.700 0.115 0.000 1.028 349 T CA -0.221 61.889 62.100 0.016 0.000 0.938 349 T CB -0.041 68.817 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.926 121.199 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.726 57.175 56.400 0.082 0.000 0.809 350 E CB -0.272 29.481 29.700 0.089 0.000 0.756 350 E HN 0.501 nan 8.360 nan 0.000 0.459 351 E N 1.379 121.560 120.200 -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 1.328 57.813 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 -3.641 117.080 120.570 0.252 0.000 3.427 352 I HA 0.308 4.477 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 62.289 61.300 0.521 0.000 1.421 352 I CB 0.099 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 0.633 123.549 122.820 0.160 0.000 2.168 353 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 353 A C 1.628 179.235 177.584 0.038 0.000 1.152 353 A CA 0.826 52.888 52.037 0.042 0.000 0.716 353 A CB -0.879 18.023 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.548 119.860 120.300 0.180 0.000 2.546 354 Y HA 0.165 4.715 4.550 -0.000 0.000 0.287 354 Y C 2.238 178.132 175.900 -0.009 0.000 1.158 354 Y CA 0.081 58.237 58.100 0.094 0.000 1.307 354 Y CB -0.442 38.100 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 0.368 4.328 3.960 -0.000 0.000 0.224 355 G HA3 0.368 4.328 3.960 -0.000 0.000 0.224 355 G C 0.689 175.505 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.025 45.100 -0.325 0.000 0.759 355 G HN 0.424 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.952 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 -0.000 0.000 0.272 356 G HA3 0.476 4.436 3.960 -0.000 0.000 0.272 356 G C 0.309 175.057 174.900 -0.253 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 4.443 3.960 -0.000 0.000 0.468 357 G HA3 0.483 4.443 3.960 -0.000 0.000 0.468 357 G C -0.861 174.281 174.900 0.402 0.000 1.523 357 G CA 0.117 45.331 45.100 0.191 0.000 0.972 357 G HN 0.944 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 0.653 5.393 4.740 -0.000 0.000 0.329 358 N C 2.106 177.728 175.510 0.186 0.000 1.430 358 N CA -0.609 52.590 53.050 0.249 0.000 0.755 358 N CB 1.141 39.766 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.078 120.702 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 -0.000 0.000 0.249 359 I C 1.882 178.060 176.117 0.100 0.000 1.047 359 I CA 1.768 63.084 61.300 0.026 0.000 1.323 359 I CB -0.411 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.222 119.325 119.070 0.054 0.000 2.333 360 H HA -0.081 4.475 4.556 -0.000 0.000 0.302 360 H C 2.235 177.645 175.328 0.138 0.000 1.075 360 H CA 1.669 57.754 56.048 0.062 0.000 1.348 360 H CB -0.278 29.496 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.872 120.301 119.300 0.215 0.000 2.430 361 C HA 0.007 4.467 4.460 -0.000 0.000 0.288 361 C C 2.198 177.441 174.990 0.422 0.000 1.448 361 C CA 0.973 60.196 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 -1.306 119.370 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 -0.000 0.000 0.333 362 I C 0.458 176.603 176.117 0.047 0.000 1.413 362 I CA 0.060 61.390 61.300 0.050 0.000 1.110 362 I CB -0.253 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 -1.104 113.484 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 363 T C -0.734 174.031 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.269 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.620 121.536 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.618 4.340 -0.000 0.000 0.236 364 Q C -1.509 174.702 176.000 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 0.381 4.721 4.340 -0.000 0.000 0.248 365 Q C -1.064 175.025 176.000 0.148 0.000 0.915 365 Q CA -0.459 55.462 55.803 0.197 0.000 0.900 365 Q CB 1.673 30.477 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.237 123.018 119.800 -0.031 0.000 2.347 366 Q HA 0.404 4.744 4.340 -0.000 0.000 0.262 366 Q C -2.340 173.517 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.435 55.803 -0.458 0.000 0.867 366 Q CB 1.518 29.995 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.044 nan 4.420 nan 0.000 0.271 367 P C -0.706 176.555 177.300 -0.065 0.000 1.226 367 P CA 0.161 63.219 63.100 -0.070 0.000 0.765 367 P CB 0.825 32.516 31.700 -0.014 0.000 0.835 368 A N 3.343 126.141 122.820 -0.036 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 0.932 52.956 52.037 -0.021 0.000 0.794 368 A CB -0.435 18.560 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.016 112.539 114.554 0.002 0.000 3.451 369 T HA 0.502 4.852 4.350 -0.000 0.000 0.201 369 T C -0.088 174.617 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.986 68.868 0.023 0.000 1.251 369 T HN 1.358 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 370 L CA 0.000 54.846 54.840 0.009 0.000 0.813 370 L CB 0.000 42.063 42.059 0.006 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502