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_E DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.014 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.109 4.320 -0.000 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.890 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 0.179 nan 8.250 nan 0.000 0.522 4 R N 0.852 121.258 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.619 4.340 -0.000 0.000 0.303 4 R C -0.872 175.285 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.082 31.288 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.360 123.698 120.570 -0.386 0.000 2.556 5 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 5 I C 0.764 176.730 176.117 -0.253 0.000 1.114 5 I CA 0.570 61.648 61.300 -0.370 0.000 1.418 5 I CB 0.486 38.102 38.000 -0.640 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.699 124.032 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.628 4.320 -0.000 0.000 0.213 6 K C 0.324 176.937 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.032 0.000 1.013 6 K CB 0.157 32.634 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.819 120.530 118.700 0.019 0.000 2.236 7 N HA 0.046 4.786 4.740 -0.000 0.000 0.196 7 N C -0.434 175.107 175.510 0.053 0.000 1.114 7 N CA 0.692 53.762 53.050 0.034 0.000 0.859 7 N CB 1.257 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 -3.691 110.917 114.554 0.090 0.000 2.841 8 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 8 T C -0.402 174.392 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.592 71.514 68.868 0.090 0.000 1.253 8 T HN -0.220 nan 8.240 nan 0.000 0.511 9 T N 0.638 115.195 114.554 0.005 0.000 2.918 9 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 9 T C -1.906 172.605 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.034 69.639 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 1.375 178.600 177.300 -0.126 0.000 1.152 10 P CA 1.205 64.014 63.100 -0.484 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.545 0.000 0.787 11 K N -0.042 120.253 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 11 K C 2.017 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.719 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 0.245 120.022 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.224 4.340 -0.000 0.000 0.198 12 Q C 1.413 177.455 176.000 0.069 0.000 0.969 12 Q CA 1.602 57.409 55.803 0.008 0.000 0.838 12 Q CB 0.002 28.740 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.028 120.443 120.400 0.118 0.000 2.371 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 13 D C 0.452 176.992 176.300 0.400 0.000 0.986 13 D CA 1.017 55.174 54.000 0.263 0.000 0.899 13 D CB -0.006 40.968 40.800 0.289 0.000 0.902 13 D HN 0.423 nan 8.370 nan 0.000 0.530 14 G N -0.064 108.884 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.271 14 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.271 14 G C -0.306 174.618 174.900 0.041 0.000 1.099 14 G CA -0.403 44.764 45.100 0.112 0.000 0.919 14 G HN 0.200 nan 8.290 nan 0.000 0.496 15 F N -0.666 119.272 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 15 F C 0.686 176.465 175.800 -0.034 0.000 1.061 15 F CA -0.737 57.258 58.000 -0.008 0.000 0.954 15 F CB 1.979 40.989 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.417 109.001 108.800 -0.360 0.000 2.353 19 G HA2 0.072 4.032 3.960 -0.000 0.000 0.239 19 G HA3 0.072 4.032 3.960 -0.000 0.000 0.239 19 G C 0.770 175.191 174.900 -0.798 0.000 1.295 19 G CA 0.375 44.957 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.271 121.133 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 20 E C 1.912 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.893 58.172 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.664 120.673 119.950 0.098 0.000 2.325 21 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 21 F C 0.897 176.737 175.800 0.067 0.000 1.090 21 F CA 0.036 58.088 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 1.959 122.228 120.200 0.114 0.000 2.468 22 E HA -0.092 4.257 4.350 -0.000 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.165 56.321 56.400 0.142 0.000 1.016 22 E CB 0.339 30.056 29.700 0.028 0.000 0.980 22 E HN 0.205 nan 8.360 nan 0.000 0.467 23 K N 1.527 121.973 120.400 0.076 0.000 2.448 23 K HA -0.080 4.239 4.320 -0.000 0.000 0.278 23 K C -0.473 176.140 176.600 0.023 0.000 1.009 23 K CA 0.379 56.697 56.287 0.051 0.000 0.995 23 K CB 0.316 32.843 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.854 122.663 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 -0.000 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.002 54.795 55.803 -0.010 0.000 0.810 24 Q CB 1.746 30.480 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.127 121.499 120.400 -0.046 0.000 2.103 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 25 K C 0.188 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.135 58.389 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.868 32.500 -0.061 0.000 0.722 25 K HN 0.805 nan 8.250 nan 0.000 0.443 26 Q N -1.384 118.356 119.800 -0.100 0.000 2.894 26 Q HA 0.374 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 29.525 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.235 120.696 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 27 I C -1.293 174.736 176.117 -0.147 0.000 1.066 27 I CA -0.591 60.670 61.300 -0.065 0.000 1.053 27 I CB 1.494 39.502 38.000 0.013 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.649 124.915 121.300 -0.058 0.000 3.036 31 W HA 0.381 5.041 4.660 -0.000 0.000 0.337 31 W C -2.883 173.448 176.519 -0.313 0.000 1.055 31 W CA -1.315 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 -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.819 63.310 63.100 -1.014 0.000 0.768 32 P CB 0.889 31.343 31.700 -2.076 0.000 0.842 33 W N 4.149 125.343 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 -0.000 0.000 0.172 33 W C 0.034 176.648 176.519 0.158 0.000 1.081 33 W CA -0.251 57.104 57.345 0.017 0.000 1.641 33 W CB -0.709 28.814 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.336 123.266 120.500 -0.950 0.000 2.522 34 R HA 0.116 4.456 4.340 -0.000 0.000 0.284 34 R C 0.316 176.551 176.300 -0.109 0.000 1.032 34 R CA 0.480 56.138 56.100 -0.738 0.000 1.049 34 R CB 0.288 29.928 30.300 -1.100 0.000 0.956 34 R HN -0.146 nan 8.270 nan 0.000 0.422 35 N N 2.374 121.064 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 35 N C -0.045 175.479 175.510 0.025 0.000 1.073 35 N CA 0.982 54.066 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 -0.451 119.934 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 36 D C 1.392 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.880 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.085 40.885 40.800 0.001 0.000 0.943 36 D HN 0.430 nan 8.370 nan 0.000 0.488 37 N N -1.487 117.141 118.700 -0.121 0.000 2.474 37 N HA 0.003 4.742 4.740 -0.000 0.000 0.224 37 N C -0.590 174.686 175.510 -0.390 0.000 1.092 37 N CA -0.187 52.678 53.050 -0.307 0.000 0.844 37 N CB 0.541 38.739 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.770 125.078 121.300 0.014 0.000 2.391 38 W HA 0.419 5.079 4.660 -0.000 0.000 0.311 38 W C 0.314 176.844 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.770 30.209 29.460 -0.034 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.025 123.671 120.500 0.244 0.000 2.707 39 R HA 0.299 4.639 4.340 -0.000 0.000 0.270 39 R C 0.126 176.511 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.318 30.667 30.300 0.082 0.000 1.084 39 R HN 0.570 nan 8.270 nan 0.000 0.528 40 L N 1.361 122.644 121.223 0.100 0.000 3.795 40 L HA -0.231 4.109 4.340 -0.000 0.000 0.489 40 L C 1.084 178.011 176.870 0.095 0.000 1.259 40 L CA 1.622 56.515 54.840 0.088 0.000 0.765 40 L CB -2.372 39.735 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.314 108.549 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.268 41 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.268 41 G C 1.227 176.190 174.900 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 -2.573 120.311 122.820 0.107 0.000 3.383 42 A HA -0.260 4.060 4.320 -0.000 0.000 0.264 42 A C 2.004 179.536 177.584 -0.085 0.000 1.154 42 A CA 2.367 54.415 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 -0.446 119.954 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 43 K C -0.465 176.119 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.631 30.897 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 1.355 178.644 177.300 -0.018 0.000 1.162 44 P CA 1.880 65.002 63.100 0.037 0.000 0.879 44 P CB -0.110 31.654 31.700 0.108 0.000 0.786 45 A N -0.463 122.315 122.820 -0.070 0.000 1.940 45 A HA -0.301 4.018 4.320 -0.000 0.000 0.219 45 A C 2.264 179.618 177.584 -0.384 0.000 1.176 45 A CA 1.829 53.733 52.037 -0.221 0.000 0.631 45 A CB -1.432 17.226 19.000 -0.570 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.761 118.726 119.800 -0.522 0.000 2.050 46 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 46 Q C 2.256 178.042 176.000 -0.357 0.000 0.980 46 Q CA 1.875 57.225 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.181 120.504 120.400 -0.129 0.000 2.103 47 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 47 K C 1.951 178.552 176.600 0.003 0.000 1.048 47 K CA 1.131 57.411 56.287 -0.010 0.000 0.930 47 K CB -0.107 32.406 32.500 0.022 0.000 0.716 47 K HN 0.190 nan 8.250 nan 0.000 0.444 48 A N 0.226 123.044 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 48 A C 1.818 179.405 177.584 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 18.479 19.000 0.045 0.000 0.810 48 A HN 0.322 nan 8.150 nan 0.000 0.445 49 F N -0.945 118.845 119.950 -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 -0.432 38.265 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 -0.240 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 -1.190 119.045 120.200 0.058 0.000 2.007 51 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.478 57.901 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 -0.312 3.808 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 2.100 64.372 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.724 122.112 122.820 0.026 0.000 1.850 53 A HA -0.134 4.186 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 1.248 53.321 52.037 0.059 0.000 0.609 53 A CB -0.710 18.359 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.106 120.343 120.200 0.062 0.000 2.219 54 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.031 57.464 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.210 124.075 122.820 0.076 0.000 1.873 55 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.234 53.346 52.037 0.126 0.000 0.616 55 A CB -0.407 18.662 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.630 121.308 120.570 0.180 0.000 2.454 56 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 56 I C 2.366 178.599 176.117 0.195 0.000 1.156 56 I CA 1.443 62.884 61.300 0.236 0.000 1.433 56 I CB -1.896 36.170 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.716 117.469 115.700 0.089 0.000 2.390 57 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 57 S C 1.673 176.268 174.600 -0.009 0.000 1.063 57 S CA 2.300 60.521 58.200 0.035 0.000 1.108 57 S CB -0.611 62.618 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N 0.001 120.111 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 58 E C 0.886 177.127 176.600 -0.597 0.000 1.069 58 E CA 0.750 56.912 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.935 120.894 119.950 0.015 0.000 2.667 59 F HA 0.303 4.830 4.527 -0.000 0.000 0.288 59 F C 0.579 176.372 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.860 58.000 0.004 0.000 1.297 59 F CB 0.640 39.640 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.611 119.667 120.200 0.131 0.000 2.432 60 E HA 0.293 4.643 4.350 -0.000 0.000 0.279 60 E C -3.073 173.505 176.600 -0.036 0.000 1.099 60 E CA -2.277 54.141 56.400 0.029 0.000 0.859 60 E CB 1.529 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 -0.507 176.698 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.605 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.672 31.700 -0.178 0.000 0.979 62 V N 1.481 121.297 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 62 V C 0.411 176.359 176.094 -0.245 0.000 1.038 62 V CA -0.392 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.723 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 4.458 119.940 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.895 4.470 -0.000 0.000 0.280 63 S C -0.494 174.045 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.647 58.200 -0.436 0.000 1.138 63 S CB 0.410 62.842 63.200 -1.281 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.545 125.754 121.223 -0.023 0.000 2.295 64 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 64 L C -0.666 176.262 176.870 0.096 0.000 1.079 64 L CA -0.163 54.726 54.840 0.082 0.000 0.830 64 L CB -0.372 41.710 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.695 125.117 119.300 0.202 0.000 2.246 65 C HA 0.621 5.081 4.460 -0.000 0.000 0.329 65 C C 0.291 175.371 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.335 27.563 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.015 121.961 119.914 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 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.553 nan 8.190 nan 0.000 0.437 67 P HA 0.213 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.766 62.272 63.100 -0.103 0.000 0.775 67 P CB 0.047 31.567 31.700 -0.300 0.000 0.854 68 P HA -0.136 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 1.373 64.413 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 -1.992 119.167 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 69 L C 1.096 177.948 176.870 -0.029 0.000 1.106 69 L CA 1.174 55.967 54.840 -0.078 0.000 0.793 69 L CB -0.394 41.591 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.101 117.675 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 -0.000 0.000 0.270 70 Q C 0.585 176.478 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.184 28.952 28.738 0.050 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.071 121.241 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 71 Y C 1.605 177.382 175.900 -0.206 0.000 1.112 71 Y CA 1.699 59.655 58.100 -0.240 0.000 1.104 71 Y CB 0.460 38.821 38.460 -0.166 0.000 1.016 71 Y HN 0.156 nan 8.280 nan 0.000 0.497 72 E N 0.339 120.610 120.200 0.119 0.000 2.136 72 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 72 E C 2.042 178.586 176.600 -0.093 0.000 1.019 72 E CA 1.626 58.045 56.400 0.032 0.000 0.819 72 E CB -0.438 29.292 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.259 118.897 118.700 -0.103 0.000 2.039 73 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.252 54.244 53.050 -0.096 0.000 0.847 73 N CB -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.151 123.707 122.820 -0.441 0.000 1.978 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 74 A C 2.081 179.406 177.584 -0.431 0.000 1.170 74 A CA 1.048 52.691 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.582 19.000 -1.280 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.772 120.193 121.223 -0.430 0.000 2.156 75 L HA 0.141 4.481 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 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.660 122.082 122.820 -0.130 0.000 2.016 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.078 53.077 52.037 -0.063 0.000 0.662 76 A CB -0.371 18.606 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.988 119.486 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 -0.000 0.000 0.208 77 R C 1.616 177.919 176.300 0.005 0.000 1.035 77 R CA 0.995 57.100 56.100 0.008 0.000 1.004 77 R CB -0.092 30.249 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N -0.001 119.892 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.039 4.120 -0.000 0.000 0.255 78 V C 1.786 177.866 176.094 -0.023 0.000 1.088 78 V CA 1.464 63.748 62.300 -0.026 0.000 1.109 78 V CB 0.299 32.082 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.667 115.013 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 79 S C 1.930 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.585 58.772 58.200 -0.022 0.000 0.937 79 S CB -0.047 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.059 121.256 120.200 -0.006 0.000 2.338 80 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 80 E C 0.486 177.091 176.600 0.008 0.000 1.007 80 E CA 0.628 57.031 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 0.437 nan 8.360 nan 0.000 0.506 81 L N -0.218 121.011 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 -0.000 0.000 0.246 81 L C 1.188 178.063 176.870 0.008 0.000 1.268 81 L CA 0.227 55.075 54.840 0.014 0.000 1.054 81 L CB 0.427 42.502 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.057 108.744 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.250 45.348 45.100 -0.004 0.000 0.640 82 G HN 0.538 nan 8.290 nan 0.000 0.510 83 S N -0.394 115.320 115.700 0.024 0.000 3.551 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.547 83 S C 0.612 175.262 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.217 61.986 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.905 122.953 119.070 -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 29.669 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.945 119.446 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 85 N C -0.896 174.500 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.803 53.050 -0.355 0.000 0.889 85 N CB 0.179 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 1.644 122.144 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 86 I C 0.120 176.176 176.117 -0.100 0.000 0.994 86 I CA -0.970 60.272 61.300 -0.096 0.000 1.191 86 I CB 1.087 39.057 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.792 126.220 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.050 4.340 -0.000 0.000 0.301 87 R C -1.437 174.800 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.105 0.000 0.882 87 R CB 1.561 31.802 30.300 -0.099 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.415 125.913 120.570 -0.120 0.000 2.306 88 I HA 0.211 4.380 4.170 -0.000 0.000 0.288 88 I C 0.114 176.230 176.117 -0.001 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.197 38.922 38.000 -0.460 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.131 123.758 120.570 0.096 0.000 2.437 89 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 89 I C 0.170 176.448 176.117 0.269 0.000 0.984 89 I CA -0.571 60.855 61.300 0.210 0.000 1.214 89 I CB 1.187 39.306 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.361 118.406 118.700 0.113 0.000 2.636 93 N HA 0.413 5.153 4.740 -0.000 0.000 0.261 93 N C -0.488 175.284 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.979 39.630 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.663 119.959 120.400 0.371 0.000 2.234 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 94 D C -0.610 175.847 176.300 0.262 0.000 0.962 94 D CA 1.425 55.620 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.682 118.975 120.400 0.429 0.000 2.663 95 D HA 0.312 4.951 4.640 -0.000 0.000 0.233 95 D C -1.416 175.162 176.300 0.464 0.000 1.240 95 D CA -0.597 53.715 54.000 0.520 0.000 0.774 95 D CB 1.589 42.973 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.218 125.113 122.820 0.125 0.000 2.805 96 A HA 0.400 4.720 4.320 -0.000 0.000 0.301 96 A C -0.678 176.601 177.584 -0.508 0.000 1.557 96 A CA -0.175 51.782 52.037 -0.133 0.000 1.254 96 A CB -0.666 18.119 19.000 -0.359 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.332 123.873 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 -0.000 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.027 29.779 29.460 0.576 0.000 1.618 97 W HN 0.627 nan 8.180 nan 0.000 0.497 98 I N 1.460 122.197 120.570 0.279 0.000 2.462 98 I HA -0.348 3.822 4.170 -0.000 0.000 0.259 98 I C 2.570 178.782 176.117 0.157 0.000 1.156 98 I CA 1.932 63.344 61.300 0.187 0.000 1.417 98 I CB -0.083 38.045 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.182 120.500 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 -0.058 0.000 0.997 100 D CA 1.378 55.468 54.000 0.150 0.000 0.920 100 D CB -0.683 40.356 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.853 120.937 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.661 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 58.571 59.018 -0.551 0.000 1.757 101 C CB -1.504 25.701 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.233 110.972 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.332 3.960 -0.000 0.000 0.249 102 G HA3 0.372 4.332 3.960 -0.000 0.000 0.249 102 G C -2.191 172.624 174.900 -0.142 0.000 1.236 102 G CA -0.147 44.894 45.100 -0.099 0.000 0.880 102 G HN 0.562 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.624 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.195 62.608 63.100 -0.496 0.000 0.806 103 P CB 1.415 32.616 31.700 -0.831 0.000 0.984 104 T N 3.768 118.121 114.554 -0.335 0.000 3.029 104 T HA 0.344 4.694 4.350 -0.000 0.000 0.346 104 T C 0.307 174.927 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.924 68.091 68.868 0.246 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.245 122.218 119.950 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 0.268 nan 8.300 nan 0.000 0.615 106 L N 0.484 121.911 121.223 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 44.445 42.059 0.304 0.000 1.468 106 L HN 0.424 nan 8.230 nan 0.000 0.411 107 V N 0.248 120.370 119.914 0.347 0.000 3.077 107 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 107 V C -1.137 174.819 176.094 -0.230 0.000 1.276 107 V CA -0.489 61.894 62.300 0.139 0.000 0.993 107 V CB 2.278 34.138 31.823 0.062 0.000 1.076 107 V HN 0.953 nan 8.190 nan 0.000 0.434 108 N N 2.021 120.343 118.700 -0.630 0.000 2.236 108 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 108 N C 0.081 175.379 175.510 -0.352 0.000 1.114 108 N CA 0.574 53.130 53.050 -0.824 0.000 0.859 108 N CB 0.165 37.849 38.487 -1.337 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.301 120.576 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 109 D C -0.233 176.008 176.300 -0.099 0.000 1.158 109 D CA 0.807 54.739 54.000 -0.113 0.000 0.805 109 D CB -1.184 39.562 40.800 -0.091 0.000 1.098 109 D HN 0.581 nan 8.370 nan 0.000 0.426 110 K N -1.107 119.224 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.736 4.320 -0.000 0.000 0.205 110 K C 1.341 177.913 176.600 -0.046 0.000 1.168 110 K CA 0.252 56.492 56.287 -0.077 0.000 1.043 110 K CB 1.713 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.046 109.822 108.800 -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 -0.432 174.484 174.900 0.026 0.000 1.032 111 G CA -0.311 44.787 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.877 121.296 120.400 0.031 0.000 2.443 112 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 112 D C 0.089 176.517 176.300 0.213 0.000 1.136 112 D CA 0.295 54.373 54.000 0.131 0.000 0.879 112 D CB 1.872 42.794 40.800 0.203 0.000 1.195 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 L N 2.148 123.528 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 113 L C -0.216 176.838 176.870 0.307 0.000 0.996 113 L CA -0.396 54.618 54.840 0.289 0.000 0.831 113 L CB 1.191 43.364 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.236 123.951 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 -0.000 0.000 0.222 114 R C -1.252 175.135 176.300 0.144 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.643 31.794 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.867 121.981 122.820 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 1.209 20.039 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 1.277 32.599 31.823 -0.835 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.970 126.987 120.400 -0.638 0.000 2.317 117 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 117 D C -0.385 175.631 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 54.000 -0.487 0.000 0.840 117 D CB 0.646 41.276 40.800 -0.284 0.000 1.078 117 D HN 0.545 nan 8.370 nan 0.000 0.486 118 W N 1.942 123.192 121.300 -0.083 0.000 2.116 118 W HA 0.371 5.031 4.660 -0.000 0.000 0.374 118 W C 0.822 177.360 176.519 0.031 0.000 1.445 118 W CA -0.872 56.464 57.345 -0.014 0.000 1.582 118 W CB 0.394 29.880 29.460 0.044 0.000 1.263 118 W HN 0.143 nan 8.180 nan 0.000 0.683 119 E N 0.990 121.393 120.200 0.339 0.000 2.249 119 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 119 E C -1.548 175.164 176.600 0.188 0.000 1.016 119 E CA -0.779 55.747 56.400 0.211 0.000 0.830 119 E CB 1.508 31.304 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.282 123.210 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 -0.000 0.000 0.336 120 F C 0.261 175.790 175.800 -0.450 0.000 1.123 120 F CA -0.844 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.807 39.716 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.093 121.932 118.700 -1.436 0.000 2.365 121 N HA 0.424 5.164 4.740 -0.000 0.000 0.257 121 N C -0.109 174.041 175.510 -2.267 0.000 1.287 121 N CA -0.029 51.793 53.050 -2.046 0.000 0.882 121 N CB 0.949 38.730 38.487 -1.178 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.709 121.983 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.139 4.320 -0.000 0.000 0.280 122 A C 0.254 177.249 177.584 -0.982 0.000 1.447 122 A CA 0.427 51.412 52.037 -1.753 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.755 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.336 117.507 121.300 -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 1.339 58.387 57.345 -0.494 0.000 0.956 123 W CB -2.078 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 -1.291 107.271 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.198 124 G C 0.922 175.612 174.900 -0.350 0.000 1.242 124 G CA 1.292 46.202 45.100 -0.318 0.000 0.878 124 G HN 1.834 nan 8.290 nan 0.000 0.493 125 G N -0.259 108.235 108.800 -0.510 0.000 2.464 125 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 125 G C 0.799 175.708 174.900 0.014 0.000 1.186 125 G CA 0.257 45.027 45.100 -0.550 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.849 122.225 121.223 0.255 0.000 2.552 126 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 126 L C 2.793 179.718 176.870 0.091 0.000 1.146 126 L CA 1.309 56.295 54.840 0.244 0.000 0.858 126 L CB 0.065 42.262 42.059 0.229 0.000 0.969 126 L HN 0.547 nan 8.230 nan 0.000 0.451 127 V N -1.396 118.544 119.914 0.043 0.000 2.575 127 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 127 V C 0.926 177.021 176.094 0.001 0.000 1.045 127 V CA 1.999 64.311 62.300 0.019 0.000 1.065 127 V CB 0.534 32.370 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.772 119.606 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 -0.000 0.000 0.282 128 D C 0.666 176.906 176.300 -0.099 0.000 1.558 128 D CA 0.566 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.180 40.941 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.558 109.298 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.174 3.960 -0.000 0.000 0.238 129 G HA3 0.214 4.174 3.960 -0.000 0.000 0.238 129 G C 0.957 175.819 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.433 121.582 121.223 -0.122 0.000 2.027 130 L HA 0.127 4.467 4.340 -0.000 0.000 0.206 130 L C 0.877 177.748 176.870 0.002 0.000 1.074 130 L CA 1.421 56.177 54.840 -0.140 0.000 0.745 130 L CB -1.022 40.875 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.898 114.544 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 131 Y C 0.591 176.747 175.900 0.426 0.000 1.058 131 Y CA -2.316 55.947 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.589 38.460 0.250 0.000 1.295 131 Y HN -0.130 nan 8.280 nan 0.000 0.487 132 F N 2.696 122.938 119.950 0.488 0.000 2.135 132 F HA 0.410 4.937 4.527 -0.000 0.000 0.280 132 F C -1.788 174.156 175.800 0.240 0.000 1.109 132 F CA -0.627 57.593 58.000 0.367 0.000 1.163 132 F CB -1.059 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.896 176.302 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.037 63.100 -0.657 0.000 0.811 133 P CB -0.639 30.827 31.700 -0.390 0.000 0.840 134 W N 4.406 125.649 121.300 -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 -0.651 28.927 29.460 0.196 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.370 120.729 120.400 -0.069 0.000 2.183 135 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 135 D C 1.443 177.787 176.300 0.073 0.000 0.969 135 D CA 1.083 55.066 54.000 -0.028 0.000 0.842 135 D CB -0.429 40.261 40.800 -0.183 0.000 0.957 135 D HN 0.206 nan 8.370 nan 0.000 0.484 136 Q N 0.570 120.414 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 136 Q C 1.548 177.620 176.000 0.120 0.000 0.964 136 Q CA 0.875 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 0.572 121.095 120.400 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 1.125 55.218 54.000 0.155 0.000 0.835 137 D CB -0.015 40.926 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.195 123.174 122.820 0.264 0.000 2.248 138 A HA -0.034 4.286 4.320 -0.000 0.000 0.210 138 A C 2.132 179.769 177.584 0.089 0.000 1.174 138 A CA 0.581 52.750 52.037 0.221 0.000 0.750 138 A CB -0.454 18.737 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.480 119.778 121.223 0.058 0.000 2.357 139 L HA -0.021 4.318 4.340 -0.000 0.000 0.211 139 L C 2.290 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.278 55.125 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 0.606 120.509 119.914 -0.018 0.000 2.277 140 V HA -0.418 3.701 4.120 -0.000 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.184 64.457 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 0.529 nan 8.190 nan 0.000 0.447 141 A N 0.078 122.822 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 141 A C 2.331 179.792 177.584 -0.203 0.000 1.186 141 A CA 2.350 54.271 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.334 19.000 -0.173 0.000 0.822 141 A HN 0.489 nan 8.150 nan 0.000 0.444 142 R N 0.097 120.512 120.500 -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 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.552 nan 8.270 nan 0.000 0.433 143 K N -0.546 119.794 120.400 -0.101 0.000 2.032 143 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 143 K C 1.951 178.482 176.600 -0.115 0.000 1.048 143 K CA 1.632 57.871 56.287 -0.081 0.000 0.927 143 K CB -0.464 32.006 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.686 120.475 119.914 -0.207 0.000 2.626 144 V HA -0.214 3.906 4.120 -0.000 0.000 0.252 144 V C 1.834 177.752 176.094 -0.294 0.000 1.067 144 V CA 1.551 63.624 62.300 -0.378 0.000 1.081 144 V CB -0.252 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 0.033 119.201 119.300 -0.220 0.000 2.456 145 C HA 0.029 4.489 4.460 -0.000 0.000 0.279 145 C C 2.512 177.467 174.990 -0.058 0.000 1.427 145 C CA 0.450 59.392 59.018 -0.128 0.000 1.778 145 C CB -0.971 26.671 27.740 -0.164 0.000 1.842 145 C HN 0.612 nan 8.230 nan 0.000 0.531 146 E N 1.225 121.388 120.200 -0.062 0.000 2.076 146 E HA -0.035 4.314 4.350 -0.000 0.000 0.190 146 E C 1.810 178.419 176.600 0.014 0.000 0.979 146 E CA 0.942 57.326 56.400 -0.026 0.000 0.807 146 E CB -0.321 29.360 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.146 119.446 120.570 0.036 0.000 3.680 147 I HA 0.096 4.266 4.170 -0.000 0.000 0.306 147 I C 1.239 177.445 176.117 0.148 0.000 1.260 147 I CA 0.746 62.102 61.300 0.095 0.000 1.201 147 I CB 0.207 38.292 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.708 121.985 120.200 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 0.519 57.023 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.023 109.867 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.292 149 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.292 149 G C -0.328 174.606 174.900 0.057 0.000 1.079 149 G CA 0.530 45.660 45.100 0.051 0.000 1.026 149 G HN 0.615 nan 8.290 nan 0.000 0.506 150 V N 0.067 120.009 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 150 V C -0.095 175.982 176.094 -0.027 0.000 1.044 150 V CA -0.967 61.364 62.300 0.050 0.000 0.874 150 V CB 1.581 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 3.891 124.249 120.400 -0.071 0.000 2.352 151 D HA 0.501 5.141 4.640 -0.000 0.000 0.238 151 D C 0.273 176.436 176.300 -0.229 0.000 1.286 151 D CA 0.699 54.598 54.000 -0.168 0.000 0.923 151 D CB 1.198 41.865 40.800 -0.223 0.000 1.146 151 D HN 1.014 nan 8.370 nan 0.000 0.471 152 S N -1.155 114.349 115.700 -0.327 0.000 2.570 152 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 152 S C -1.558 172.770 174.600 -0.453 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.737 63.788 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.488 120.622 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 153 Y C 0.179 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.686 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.633 39.966 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 -0.546 175.934 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.478 32.913 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.895 116.257 114.554 -0.322 0.000 3.455 155 T HA 0.169 4.519 4.350 -0.000 0.000 0.286 155 T C 0.235 174.969 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.195 68.496 68.868 -0.294 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.483 122.923 120.400 0.068 0.000 2.451 156 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 156 K C 0.174 176.879 176.600 0.175 0.000 1.020 156 K CA 0.174 56.524 56.287 0.104 0.000 1.008 156 K CB 0.100 32.645 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.615 122.110 120.400 0.157 0.000 3.046 157 D HA -0.265 4.375 4.640 -0.000 0.000 0.210 157 D C -0.690 175.777 176.300 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 0.079 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.617 121.668 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 -0.000 0.000 0.370 158 F C -0.156 175.735 175.800 0.153 0.000 1.100 158 F CA -0.896 57.214 58.000 0.184 0.000 1.108 158 F CB 1.121 40.245 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.828 128.643 119.914 -0.165 0.000 2.353 159 V HA 0.531 4.651 4.120 -0.000 0.000 0.264 159 V C -1.424 174.547 176.094 -0.206 0.000 1.049 159 V CA -0.176 62.062 62.300 -0.103 0.000 0.896 159 V CB 0.640 32.363 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.750 127.967 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.077 4.340 -0.000 0.000 0.262 160 L C -0.735 176.034 176.870 -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 2.576 122.671 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 161 E C 0.511 176.999 176.600 -0.186 0.000 0.923 161 E CA -0.265 56.105 56.400 -0.051 0.000 0.790 161 E CB 1.464 31.265 29.700 0.169 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.959 111.717 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G C 1.076 175.862 174.900 -0.191 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 -0.010 108.681 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.243 3.960 -0.000 0.000 0.236 163 G HA3 0.284 4.243 3.960 -0.000 0.000 0.236 163 G C 1.116 175.676 174.900 -0.567 0.000 1.324 163 G CA 1.005 45.948 45.100 -0.261 0.000 1.404 163 G HN 0.880 nan 8.290 nan 0.000 0.542 164 S N -0.811 114.524 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.885 4.470 -0.000 0.000 0.248 164 S C 0.308 174.697 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.605 0.000 1.061 164 S CB -0.282 62.557 63.200 -0.601 0.000 1.037 164 S HN 0.621 nan 8.310 nan 0.000 0.584 165 I N -1.353 119.006 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 165 I C -1.575 174.409 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.620 39.489 38.000 -0.218 0.000 1.258 165 I HN -0.068 nan 8.210 nan 0.000 0.421 166 H N 4.580 123.667 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 -0.000 0.000 0.353 166 H C -0.989 174.443 175.328 0.173 0.000 1.109 166 H CA -0.600 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 3.325 123.393 119.914 0.257 0.000 2.914 167 V HA 0.238 4.358 4.120 -0.000 0.000 0.314 167 V C -0.110 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.375 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 1.151 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.091 53.767 54.000 -0.540 0.000 0.864 168 D CB 2.159 42.184 40.800 -1.291 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.121 110.882 108.800 -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 1.361 46.443 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.920 121.075 120.200 -0.074 0.000 2.242 170 E HA 0.396 4.745 4.350 -0.000 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.496 55.867 56.400 -0.062 0.000 0.841 170 E CB 0.689 30.365 29.700 -0.039 0.000 1.109 170 E HN 0.277 nan 8.360 nan 0.000 0.394 171 G N 2.839 111.612 108.800 -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 0.978 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 -1.589 112.928 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.853 4.350 -0.000 0.000 0.321 172 T C -0.936 173.744 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.594 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.450 nan 8.240 nan 0.000 0.469 173 V N 3.473 123.413 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 173 V C -1.643 174.518 176.094 0.113 0.000 1.138 173 V CA -1.066 61.278 62.300 0.073 0.000 1.007 173 V CB 2.081 33.896 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.209 127.529 121.223 0.160 0.000 2.313 174 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 174 L C -0.250 176.585 176.870 -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 0.002 119.771 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.757 4.120 -0.000 0.000 0.317 175 V C 0.078 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.501 61.609 62.300 -0.317 0.000 1.008 175 V CB 1.854 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.319 116.808 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 -0.000 0.000 0.343 176 T C 0.173 174.950 174.700 0.129 0.000 1.146 176 T CA -0.342 61.760 62.100 0.003 0.000 1.016 176 T CB -0.200 68.668 68.868 0.001 0.000 1.046 176 T HN 1.120 nan 8.240 nan 0.000 0.496 180 L N 1.601 122.895 121.223 0.118 0.000 2.261 180 L HA -0.069 4.271 4.340 -0.000 0.000 0.216 180 L C 1.777 178.709 176.870 0.103 0.000 1.114 180 L CA 1.313 56.211 54.840 0.096 0.000 0.777 180 L CB -0.536 41.615 42.059 0.154 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.013 119.287 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 181 L C 1.302 178.198 176.870 0.043 0.000 1.099 181 L CA 0.269 55.142 54.840 0.055 0.000 0.872 181 L CB -0.627 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 -0.350 55.688 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.832 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.769 178.144 177.300 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 -0.021 0.000 0.780 184 S N -1.111 114.754 115.700 0.274 0.000 2.768 184 S HA 0.294 4.764 4.470 -0.000 0.000 0.246 184 S C 0.536 175.112 174.600 -0.039 0.000 1.006 184 S CA -0.497 57.747 58.200 0.072 0.000 1.075 184 S CB -0.654 62.542 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 -1.085 175.140 176.300 -0.125 0.000 1.788 185 R CA 0.017 56.055 56.100 -0.103 0.000 1.160 185 R CB -1.041 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 2.919 121.552 118.700 -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 -0.018 38.230 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 31.480 31.700 0.038 0.000 1.356 188 H N -3.232 115.839 119.070 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 2.857 123.795 121.223 -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 -0.737 113.792 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 190 T C 1.044 175.737 174.700 -0.012 0.000 0.994 190 T CA -0.561 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.740 69.599 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.158 120.522 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.180 4.320 -0.000 0.000 0.203 191 K C 1.721 178.325 176.600 0.006 0.000 1.046 191 K CA 1.218 57.445 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.649 nan 8.250 nan 0.000 0.458 192 E N 1.091 121.299 120.200 0.013 0.000 2.033 192 E HA -0.149 4.201 4.350 -0.000 0.000 0.189 192 E C 1.593 178.253 176.600 0.100 0.000 0.979 192 E CA 0.955 57.388 56.400 0.054 0.000 0.802 192 E CB -0.422 29.294 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.615 122.069 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 193 D C 2.252 178.665 176.300 0.188 0.000 0.994 193 D CA 0.886 54.957 54.000 0.118 0.000 0.828 193 D CB -0.532 40.326 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.117 121.828 120.570 0.236 0.000 2.194 194 I HA -0.273 3.897 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 1.296 62.819 61.300 0.372 0.000 1.355 194 I CB -0.319 37.901 38.000 0.365 0.000 1.046 194 I HN 0.035 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 0.990 121.465 120.400 0.125 0.000 2.104 196 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.144 55.180 54.000 0.060 0.000 0.830 196 D CB -0.140 40.695 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.911 121.339 120.400 0.047 0.000 1.991 197 K HA -0.056 4.264 4.320 -0.000 0.000 0.212 197 K C 2.306 178.928 176.600 0.036 0.000 1.049 197 K CA 0.637 56.925 56.287 0.002 0.000 0.932 197 K CB -0.735 31.654 32.500 -0.186 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.535 121.778 121.223 0.034 0.000 2.189 198 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 198 L C 2.031 178.924 176.870 0.039 0.000 1.097 198 L CA 1.455 56.324 54.840 0.049 0.000 0.764 198 L CB -0.241 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 -0.803 119.600 120.400 0.006 0.000 2.243 199 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 199 K C 1.329 177.875 176.600 -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 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.224 120.060 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 200 D C 1.161 177.140 176.300 -0.535 0.000 0.963 200 D CA 1.075 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.166 40.589 40.800 -0.630 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.337 119.903 120.300 -0.100 0.000 2.449 201 Y HA 0.164 4.714 4.550 -0.000 0.000 0.254 201 Y C 1.594 177.462 175.900 -0.053 0.000 1.140 201 Y CA 0.087 58.089 58.100 -0.163 0.000 1.272 201 Y CB 0.507 38.864 38.460 -0.171 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.085 120.204 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 202 L C 0.465 177.351 176.870 0.027 0.000 1.070 202 L CA 0.183 55.081 54.840 0.097 0.000 0.888 202 L CB -0.335 41.791 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.999 117.695 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.566 4.740 -0.000 0.000 0.247 203 N C -0.583 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.107 53.143 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.238 120.531 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.770 4.460 -0.000 0.000 0.323 204 C C 2.158 177.148 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.045 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 0.672 120.587 119.914 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 1.182 63.490 62.300 0.013 0.000 1.168 205 V CB -1.011 30.817 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.119 120.303 120.400 0.035 0.000 2.525 206 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 206 K C -1.966 174.666 176.600 0.055 0.000 0.934 206 K CA -0.604 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.065 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.948 125.908 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 207 V C -1.483 174.600 176.094 -0.018 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.250 32.998 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 -0.646 176.270 176.870 0.076 0.000 1.074 208 L CA 0.362 55.323 54.840 0.202 0.000 0.817 208 L CB 0.933 43.147 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 2.309 209 W HA 0.506 5.166 4.660 -0.000 0.000 0.332 209 W C -0.066 176.100 176.519 -0.588 0.000 0.962 209 W CA -0.629 56.688 57.345 -0.047 0.000 1.497 209 W CB 0.684 30.130 29.460 -0.022 0.000 1.308 209 W HN 0.181 nan 8.180 nan 0.000 0.384 210 V N 3.027 122.695 119.914 -0.411 0.000 3.237 210 V HA -0.023 4.096 4.120 -0.000 0.000 0.305 210 V C 1.115 176.996 176.094 -0.356 0.000 1.096 210 V CA 0.157 62.061 62.300 -0.660 0.000 1.130 210 V CB 1.548 33.226 31.823 -0.242 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.867 121.075 120.400 -0.320 0.000 2.536 211 K HA 0.347 4.667 4.320 -0.000 0.000 0.203 211 K C -0.707 175.842 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 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 0.385 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 -0.512 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.886 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.438 108.332 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 213 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 213 G C 0.092 174.951 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.057 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.564 117.943 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.567 4.170 -0.000 0.000 0.325 214 I C -0.629 175.420 176.117 -0.113 0.000 1.403 214 I CA -0.134 61.100 61.300 -0.110 0.000 1.169 214 I CB 0.414 38.165 38.000 -0.415 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.105 122.425 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.856 4.640 -0.000 0.000 0.347 215 D C -1.692 174.491 176.300 -0.196 0.000 1.305 215 D CA -1.152 52.744 54.000 -0.173 0.000 0.870 215 D CB 1.022 41.683 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.452 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.139 117.116 120.300 -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 0.025 nan 8.280 nan 0.000 0.544 218 E N 0.352 120.477 120.200 -0.126 0.000 2.205 218 E HA -0.063 4.286 4.350 -0.000 0.000 0.219 218 E C 1.793 178.133 176.600 -0.433 0.000 0.948 218 E CA 1.205 57.436 56.400 -0.281 0.000 0.993 218 E CB 0.100 29.589 29.700 -0.351 0.000 1.441 218 E HN 0.220 nan 8.360 nan 0.000 0.511 219 T N -0.842 113.354 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.628 62.211 62.100 -0.861 0.000 1.085 219 T CB -0.181 67.965 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.074 119.569 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 220 N C 0.612 176.063 175.510 -0.099 0.000 1.110 220 N CA 0.984 53.923 53.050 -0.184 0.000 0.699 220 N CB -1.829 36.505 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.246 108.959 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G C -0.117 174.801 174.900 0.031 0.000 1.098 221 G CA 0.288 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.296 117.715 119.070 -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 -0.067 0.000 1.172 222 H CA 0.034 56.035 56.048 -0.079 0.000 1.426 222 H CB 1.431 31.143 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.287 121.878 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 -0.000 0.000 0.277 223 I C 1.285 177.451 176.117 0.083 0.000 1.243 223 I CA 0.437 61.753 61.300 0.027 0.000 1.459 223 I CB 0.001 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.541 119.884 120.400 0.043 0.000 2.355 224 D HA -0.127 4.513 4.640 -0.000 0.000 0.253 224 D C 0.616 176.985 176.300 0.114 0.000 1.187 224 D CA 0.533 54.627 54.000 0.157 0.000 0.900 224 D CB -0.052 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.213 119.217 120.400 0.051 0.000 2.457 225 D HA -0.002 4.638 4.640 -0.000 0.000 0.254 225 D C 2.049 178.324 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.964 41.718 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.261 117.645 119.914 -0.014 0.000 2.922 226 V HA 0.722 4.842 4.120 -0.000 0.000 0.242 226 V C 0.760 176.872 176.094 0.030 0.000 1.094 226 V CA 0.720 63.019 62.300 -0.003 0.000 1.106 226 V CB 0.145 31.964 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.862 121.970 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 227 A C -0.667 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.254 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 -3.142 116.009 119.300 -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 -0.173 26.973 27.740 -0.991 0.000 1.467 228 C HN 1.016 nan 8.230 nan 0.000 0.446 229 F N 2.346 122.222 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 -0.000 0.000 0.363 229 F C 1.545 177.472 175.800 0.212 0.000 1.122 229 F CA -0.693 57.350 58.000 0.071 0.000 1.129 229 F CB 1.248 40.362 39.000 0.190 0.000 1.173 229 F HN 0.640 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 -0.177 0.000 1.268 230 I CA 0.298 61.701 61.300 0.172 0.000 1.414 230 I CB 0.058 37.896 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.708 122.077 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.602 4.340 -0.000 0.000 0.259 231 R C -3.057 173.162 176.300 -0.135 0.000 1.047 231 R CA -1.170 54.576 56.100 -0.589 0.000 0.916 231 R CB 1.405 31.428 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.718 64.836 63.100 0.031 0.000 0.973 232 P CB 0.442 32.158 31.700 0.027 0.000 0.990 233 G N 3.479 112.410 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G C -0.197 174.766 174.900 0.105 0.000 1.106 233 G CA -0.465 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.765 120.974 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 234 E C 0.222 176.707 176.600 -0.192 0.000 1.018 234 E CA -0.112 56.206 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 -1.463 118.255 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 235 V C -0.688 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.529 33.033 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.381 122.329 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 -0.000 0.000 0.317 236 A C -0.499 177.064 177.584 -0.034 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 0.769 120.103 119.300 0.056 0.000 3.259 237 C HA 0.423 4.883 4.460 -0.000 0.000 0.431 237 C C -0.898 174.209 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 0.000 1.175 237 C CB -0.553 27.169 27.740 -0.031 0.000 1.566 237 C HN 1.084 nan 8.230 nan 0.000 0.615 238 I N 2.717 123.412 120.570 0.208 0.000 2.754 238 I HA 0.541 4.710 4.170 -0.000 0.000 0.285 238 I C -0.759 175.584 176.117 0.376 0.000 1.166 238 I CA 0.184 61.640 61.300 0.261 0.000 1.417 238 I CB 0.633 38.749 38.000 0.194 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.738 124.167 120.300 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 40.383 38.460 0.242 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.487 117.857 114.554 -0.306 0.000 2.906 240 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 240 T C -0.347 174.203 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.422 70.279 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.849 121.194 120.400 -0.092 0.000 2.389 241 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 241 D C -0.149 176.080 176.300 -0.119 0.000 1.055 241 D CA -0.031 53.948 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.194 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.884 122.223 120.400 -0.102 0.000 2.356 242 D HA -0.031 4.608 4.640 -0.000 0.000 0.272 242 D C 0.780 176.864 176.300 -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 41.332 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.181 122.229 120.400 -0.586 0.000 2.589 243 K HA -0.048 4.272 4.320 -0.000 0.000 0.192 243 K C 0.517 176.876 176.600 -0.401 0.000 1.029 243 K CA 0.513 56.245 56.287 -0.925 0.000 1.031 243 K CB 0.564 32.658 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.197 119.881 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 -0.000 0.000 0.216 244 E C -0.737 175.849 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.089 0.000 1.037 244 E CB 0.182 29.839 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.761 121.775 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.706 4.556 -0.000 0.000 0.322 245 H C -1.382 173.884 175.328 -0.103 0.000 1.082 245 H CA -1.810 54.186 56.048 -0.087 0.000 1.383 245 H CB 1.315 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.302 177.280 177.300 -0.537 0.000 1.146 246 P CA 1.319 64.008 63.100 -0.685 0.000 0.820 246 P CB 0.121 31.277 31.700 -0.906 0.000 0.778 247 F N -3.380 116.371 119.950 -0.331 0.000 2.695 247 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 247 F C 2.280 178.122 175.800 0.070 0.000 1.091 247 F CA -1.410 56.553 58.000 -0.062 0.000 1.300 247 F CB -1.476 37.538 39.000 0.025 0.000 1.071 247 F HN -0.186 nan 8.300 nan 0.000 0.578 248 Y N 1.951 122.327 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 4.550 -0.000 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.461 58.100 0.077 0.000 1.079 248 Y CB -0.767 37.708 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.439 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 249 Q C 1.978 177.880 176.000 -0.163 0.000 0.987 249 Q CA 2.203 57.814 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.461 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.787 120.962 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 250 E C 1.831 178.435 176.600 0.007 0.000 0.989 250 E CA 1.283 57.679 56.400 -0.006 0.000 0.800 250 E CB -0.290 29.428 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.219 124.053 122.820 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 0.116 nan 8.150 nan 0.000 0.443 252 K N -0.448 119.909 120.400 -0.071 0.000 2.025 252 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 252 K C 2.177 178.836 176.600 0.100 0.000 1.049 252 K CA 1.095 57.382 56.287 -0.000 0.000 0.933 252 K CB -0.320 31.976 32.500 -0.339 0.000 0.714 252 K HN 0.364 nan 8.250 nan 0.000 0.438 253 A N 0.958 123.786 122.820 0.013 0.000 1.986 253 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.171 253 A CA 2.021 54.094 52.037 0.059 0.000 0.640 253 A CB -0.633 18.372 19.000 0.008 0.000 0.811 253 A HN 0.489 nan 8.150 nan 0.000 0.451 254 A N -1.826 121.080 122.820 0.142 0.000 1.874 254 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 254 A C 2.118 179.862 177.584 0.266 0.000 1.189 254 A CA 1.422 53.564 52.037 0.176 0.000 0.615 254 A CB -0.777 18.293 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.574 121.967 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 255 Y C 1.910 177.870 175.900 0.100 0.000 1.155 255 Y CA 1.955 60.135 58.100 0.133 0.000 1.164 255 Y CB -0.203 38.376 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.752 119.888 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 256 D C 2.073 178.497 176.300 0.207 0.000 0.984 256 D CA 1.480 55.642 54.000 0.270 0.000 0.834 256 D CB -0.758 40.158 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.274 121.276 119.950 0.086 0.000 2.113 257 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 257 F C 2.036 177.848 175.800 0.020 0.000 1.103 257 F CA 0.803 58.835 58.000 0.053 0.000 1.248 257 F CB -0.229 38.803 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.763 122.016 121.223 0.050 0.000 1.970 258 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 258 L C 2.956 179.697 176.870 -0.215 0.000 1.071 258 L CA 2.345 57.105 54.840 -0.133 0.000 0.751 258 L CB -1.536 40.448 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.566 114.039 115.700 -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 1.041 59.176 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.746 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.536 120.267 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.629 4.340 -0.000 0.000 0.201 260 Q C -0.069 175.810 176.000 -0.201 0.000 0.910 260 Q CA 0.326 56.057 55.803 -0.120 0.000 0.946 260 Q CB 0.186 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 0.075 119.710 119.800 -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 -0.293 0.000 0.853 261 Q CB 2.394 30.806 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.513 115.015 114.554 -0.086 0.000 2.940 262 T HA 0.432 4.781 4.350 -0.000 0.000 0.288 262 T C -0.476 174.237 174.700 0.021 0.000 1.033 262 T CA -0.551 61.534 62.100 -0.024 0.000 1.033 262 T CB 0.891 69.750 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.782 122.217 120.400 0.057 0.000 2.496 263 D HA 0.598 5.238 4.640 -0.000 0.000 0.283 263 D C 1.551 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.165 40.712 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.404 122.440 122.820 0.040 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 1.267 53.318 52.037 0.023 0.000 0.610 264 A CB -0.887 18.118 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.358 119.048 120.400 0.010 0.000 2.442 265 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 265 K C 1.295 177.901 176.600 0.009 0.000 1.044 265 K CA 0.736 57.027 56.287 0.007 0.000 0.941 265 K CB -0.181 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 -0.078 45.029 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.938 122.446 120.500 0.012 0.000 2.698 267 R HA 0.417 4.757 4.340 -0.000 0.000 0.266 267 R C -2.270 174.036 176.300 0.010 0.000 1.026 267 R CA -0.388 55.718 56.100 0.009 0.000 1.102 267 R CB -0.111 30.195 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.789 176.502 177.300 -0.015 0.000 1.244 268 P CA -0.530 62.561 63.100 -0.015 0.000 0.801 268 P CB 0.657 32.344 31.700 -0.021 0.000 1.006 269 L N 2.211 123.409 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.583 4.340 -0.000 0.000 0.287 269 L C 1.360 178.183 176.870 -0.079 0.000 1.075 269 L CA 0.147 54.951 54.840 -0.060 0.000 0.839 269 L CB -0.233 41.758 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.643 124.013 120.400 -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 55.974 56.287 -0.019 0.000 1.105 270 K CB -0.048 32.462 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.641 124.499 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 271 V C 0.808 176.901 176.094 -0.001 0.000 1.046 271 V CA 0.251 62.439 62.300 -0.187 0.000 1.126 271 V CB 0.157 31.680 31.823 -0.500 0.000 0.934 271 V HN 0.696 nan 8.190 nan 0.000 0.487 272 H N 3.248 122.196 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.186 4.556 -0.000 0.000 0.315 272 H C -0.319 174.986 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.899 56.048 -0.106 0.000 1.444 272 H CB 1.900 31.608 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.266 119.838 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 276 V C 0.572 176.871 176.094 0.342 0.000 1.064 276 V CA 0.260 62.789 62.300 0.382 0.000 0.952 276 V CB 1.123 33.156 31.823 0.350 0.000 1.020 276 V HN 1.632 nan 8.190 nan 0.000 0.439 277 T N 0.093 114.862 114.554 0.358 0.000 2.855 277 T HA 0.175 4.525 4.350 -0.000 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.430 62.696 62.100 0.275 0.000 1.104 277 T CB 0.581 69.537 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.337 120.109 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 278 K C -0.041 176.570 176.600 0.019 0.000 1.039 278 K CA 0.265 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 1.542 121.748 120.200 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 -2.155 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.748 31.390 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.059 177.033 177.300 -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 32.211 31.700 -0.156 0.000 0.901 281 C N 3.273 122.461 119.300 -0.186 0.000 2.648 281 C HA 0.060 4.520 4.460 -0.000 0.000 0.406 281 C C 0.428 175.519 174.990 0.168 0.000 1.406 281 C CA -0.128 58.864 59.018 -0.043 0.000 1.610 281 C CB -2.288 25.408 27.740 -0.073 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.606 124.017 120.300 0.184 0.000 2.504 282 Y HA 0.254 4.804 4.550 -0.000 0.000 0.351 282 Y C 0.610 176.548 175.900 0.063 0.000 0.988 282 Y CA -0.879 57.286 58.100 0.109 0.000 1.239 282 Y CB 0.013 38.508 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.170 126.476 121.223 0.137 0.000 2.559 283 L HA 0.012 4.351 4.340 -0.000 0.000 0.274 283 L C -0.245 176.505 176.870 -0.200 0.000 1.205 283 L CA 0.929 55.619 54.840 -0.250 0.000 0.907 283 L CB 0.124 42.097 42.059 -0.144 0.000 1.153 283 L HN 0.742 nan 8.230 nan 0.000 0.490 284 Q N 3.482 123.095 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 -0.000 0.000 0.275 284 Q C -0.217 175.701 176.000 -0.137 0.000 1.082 284 Q CA -0.827 54.888 55.803 -0.147 0.000 0.849 284 Q CB 1.549 30.245 28.738 -0.070 0.000 1.377 284 Q HN 0.568 nan 8.270 nan 0.000 0.452 285 E N -0.828 119.331 120.200 -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 0.794 57.171 56.400 -0.039 0.000 0.726 285 E CB -1.910 27.779 29.700 -0.018 0.000 1.271 285 E HN 0.786 nan 8.360 nan 0.000 0.397 286 A N 0.198 122.983 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.690 53.697 52.037 -0.049 0.000 0.671 286 A CB -0.184 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 -0.045 122.772 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 287 A C 2.223 179.840 177.584 0.056 0.000 1.169 287 A CA 2.040 54.091 52.037 0.023 0.000 0.635 287 A CB -1.227 17.784 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.445 288 T N -2.016 112.565 114.554 0.046 0.000 3.284 288 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 288 T C 0.413 175.157 174.700 0.072 0.000 1.144 288 T CA 0.139 62.275 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 0.307 nan 8.240 nan 0.000 0.545 289 I N 3.194 123.808 120.570 0.073 0.000 2.313 289 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 289 I C -0.476 175.716 176.117 0.126 0.000 1.091 289 I CA -0.980 60.365 61.300 0.076 0.000 1.216 289 I CB 0.326 38.350 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.401 125.866 120.400 0.109 0.000 2.563 290 D HA -0.087 4.553 4.640 -0.000 0.000 0.229 290 D C -0.526 175.866 176.300 0.152 0.000 1.159 290 D CA 0.954 55.011 54.000 0.096 0.000 0.869 290 D CB 0.394 41.201 40.800 0.011 0.000 1.203 290 D HN 0.371 nan 8.370 nan 0.000 0.478 291 Y N -1.633 118.677 120.300 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 0.127 38.590 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.929 110.680 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.264 301 G HA3 -0.318 3.641 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 0.936 45.969 45.100 -0.113 0.000 0.642 301 G HN 0.682 nan 8.290 nan 0.000 0.536 305 I N 0.624 121.192 120.570 -0.003 0.000 2.932 305 I HA 0.302 4.471 4.170 -0.000 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.057 62.352 61.300 -0.008 0.000 1.429 305 I CB 0.051 38.012 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.636 127.294 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.764 4.320 -0.000 0.000 0.305 306 A C -0.218 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.706 18.964 19.000 -1.238 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.478 116.072 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.058 4.470 -0.000 0.000 0.298 307 S C 0.282 174.939 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.379 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.483 nan 8.310 nan 0.000 0.489 308 Y N 3.338 123.815 120.300 0.293 0.000 2.544 308 Y HA 0.179 4.729 4.550 -0.000 0.000 0.286 308 Y C 1.793 177.903 175.900 0.350 0.000 1.141 308 Y CA 0.048 58.304 58.100 0.261 0.000 1.299 308 Y CB 0.110 38.681 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.057 121.223 0.386 0.000 2.465 309 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 309 L C 0.335 177.185 176.870 -0.034 0.000 1.145 309 L CA 1.217 56.252 54.840 0.326 0.000 0.834 309 L CB -0.605 41.545 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.026 119.782 118.700 0.094 0.000 3.254 310 N HA 0.063 4.803 4.740 -0.000 0.000 0.308 310 N C -0.658 174.893 175.510 0.068 0.000 1.281 310 N CA -0.006 53.062 53.050 0.030 0.000 1.212 310 N CB -0.204 38.370 38.487 0.144 0.000 1.478 310 N HN 0.145 nan 8.380 nan 0.000 0.548 311 F N -0.816 119.144 119.950 0.016 0.000 2.538 311 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 311 F C -0.513 175.271 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.994 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.220 125.536 121.223 0.155 0.000 2.309 312 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 312 L C -0.793 176.116 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.543 43.675 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.835 127.422 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 313 I C 0.711 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.652 38.633 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.233 124.066 119.914 -0.134 0.000 3.596 314 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 314 V C 0.328 176.366 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.801 32.550 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.340 119.028 118.700 -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 0.886 39.407 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.005 108.819 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.089 3.960 -0.000 0.000 0.260 316 G HA3 0.129 4.089 3.960 -0.000 0.000 0.260 316 G C 0.213 175.099 174.900 -0.023 0.000 1.025 316 G CA 0.071 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.405 107.161 108.800 -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 0.952 121.165 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 318 I C -0.798 175.180 176.117 -0.231 0.000 1.100 318 I CA -1.009 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.307 40.122 38.000 -0.308 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.789 127.292 120.570 -0.111 0.000 2.359 319 I HA 0.378 4.547 4.170 -0.000 0.000 0.284 319 I C -0.548 175.597 176.117 0.046 0.000 1.018 319 I CA -0.497 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.169 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 9.703 130.942 121.223 0.027 0.000 2.334 320 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 320 L C -2.412 174.465 176.870 0.012 0.000 1.014 320 L CA -1.715 53.163 54.840 0.063 0.000 0.815 320 L CB 2.176 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 0.149 nan 4.420 nan 0.000 0.275 321 P C -1.623 175.475 177.300 -0.336 0.000 1.227 321 P CA -0.293 62.669 63.100 -0.230 0.000 0.781 321 P CB 0.934 32.439 31.700 -0.325 0.000 0.906 322 Q N 2.859 122.438 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.250 322 Q C -0.107 175.774 176.000 -0.199 0.000 0.991 322 Q CA -0.516 55.162 55.803 -0.209 0.000 0.707 322 Q CB 0.812 29.512 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.158 120.515 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.691 58.803 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.724 38.460 -0.049 0.000 1.001 323 Y HN 0.760 nan 8.280 nan 0.000 0.555 324 G N 0.738 109.646 108.800 0.181 0.000 2.203 324 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.231 324 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.231 324 G C -0.521 174.467 174.900 0.146 0.000 1.058 324 G CA 0.065 45.245 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.284 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 -0.000 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.140 53.975 54.000 0.192 0.000 1.017 325 D CB 0.862 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.022 120.286 120.200 0.106 0.000 2.046 326 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 326 E C 0.466 177.098 176.600 0.053 0.000 0.982 326 E CA 0.758 57.197 56.400 0.064 0.000 0.800 326 E CB 0.012 29.739 29.700 0.045 0.000 0.756 326 E HN 0.440 nan 8.360 nan 0.000 0.449 327 N N 0.734 119.480 118.700 0.077 0.000 2.484 327 N HA -0.035 4.705 4.740 -0.000 0.000 0.245 327 N C 0.044 175.503 175.510 -0.084 0.000 1.184 327 N CA -0.306 52.754 53.050 0.017 0.000 0.884 327 N CB 0.249 38.767 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.589 120.977 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.240 55.192 54.000 -0.080 0.000 0.869 328 D CB 0.326 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 -0.046 119.700 119.800 -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 0.565 56.318 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 -0.116 121.025 121.223 -0.137 0.000 2.093 330 L HA -0.011 4.329 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 1.943 56.703 54.840 -0.133 0.000 0.755 330 L CB -0.925 41.069 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.236 122.376 122.820 -0.346 0.000 1.877 331 A HA -0.274 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 2.020 53.804 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.734 19.000 -0.954 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.498 119.783 120.400 -0.198 0.000 2.147 332 K HA -0.220 4.099 4.320 -0.000 0.000 0.205 332 K C 2.276 178.818 176.600 -0.098 0.000 1.049 332 K CA 1.643 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 2.015 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.264 57.025 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.181 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.170 4.169 4.340 -0.000 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.269 58.035 55.803 -0.063 0.000 0.843 334 Q CB -0.424 28.281 28.738 -0.055 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.155 118.700 119.914 -0.098 0.000 2.469 335 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.012 64.243 62.300 -0.117 0.000 1.066 335 V CB -0.746 30.921 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.983 120.764 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 336 Q C 1.402 177.405 176.000 0.005 0.000 0.978 336 Q CA 1.397 57.198 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.345 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.444 177.777 177.300 0.055 0.000 1.157 340 P CA 1.614 64.737 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.000 0.000 0.787 341 D N -0.377 120.061 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 341 D C 0.247 176.601 176.300 0.089 0.000 1.245 341 D CA -0.196 53.844 54.000 0.066 0.000 0.871 341 D CB -0.491 40.340 40.800 0.053 0.000 1.089 341 D HN 0.060 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.518 342 R HA 0.175 4.515 4.340 -0.000 0.000 0.287 342 R C -0.950 175.374 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.058 0.000 0.967 342 R CB 1.734 32.058 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.982 123.430 120.400 0.080 0.000 2.416 343 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 343 K C -0.588 176.031 176.600 0.031 0.000 1.037 343 K CA -0.007 56.352 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.467 125.393 119.914 0.020 0.000 2.427 344 V HA 0.279 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 61.547 62.300 -0.031 0.000 0.893 344 V CB 1.602 33.395 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.390 123.319 119.914 0.025 0.000 2.769 345 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 345 V C 0.441 176.549 176.094 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 0.961 nan 8.190 nan 0.000 0.433 346 G N 1.945 110.756 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.669 3.960 -0.000 0.000 0.311 346 G HA3 0.709 4.669 3.960 -0.000 0.000 0.311 346 G C -1.470 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.529 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.720 121.623 119.914 -0.018 0.000 2.962 347 V HA 0.476 4.596 4.120 -0.000 0.000 0.313 347 V C -0.123 175.949 176.094 -0.037 0.000 1.099 347 V CA -1.362 60.928 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 2.012 122.504 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.418 4.340 -0.000 0.000 0.174 348 R C 1.023 177.327 176.300 0.008 0.000 1.805 348 R CA 0.251 56.351 56.100 -0.000 0.000 1.368 348 R CB -0.949 29.370 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.738 111.804 114.554 -0.020 0.000 3.366 349 T HA 0.024 4.374 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 -0.218 61.891 62.100 0.016 0.000 0.938 349 T CB -0.042 68.816 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.924 121.197 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.726 57.175 56.400 0.082 0.000 0.809 350 E CB -0.273 29.480 29.700 0.089 0.000 0.756 350 E HN 0.502 nan 8.360 nan 0.000 0.459 351 E N 1.380 121.561 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 351 E C 1.945 178.719 176.600 0.290 0.000 0.996 351 E CA 1.330 57.814 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 -3.647 117.075 120.570 0.252 0.000 3.427 352 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 352 I C 1.877 178.277 176.117 0.472 0.000 1.249 352 I CA 0.674 62.287 61.300 0.521 0.000 1.421 352 I CB 0.101 38.299 38.000 0.330 0.000 1.086 352 I HN 0.033 nan 8.210 nan 0.000 0.448 353 A N 0.634 123.550 122.820 0.160 0.000 2.168 353 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 353 A C 1.629 179.235 177.584 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 -0.544 119.864 120.300 0.180 0.000 2.546 354 Y HA 0.164 4.714 4.550 -0.000 0.000 0.287 354 Y C 2.238 178.133 175.900 -0.009 0.000 1.158 354 Y CA 0.083 58.239 58.100 0.094 0.000 1.307 354 Y CB -0.444 38.098 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.249 107.627 108.800 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 0.121 45.026 45.100 -0.325 0.000 0.759 355 G HN 0.425 nan 8.290 nan 0.000 0.550 356 G N -0.830 107.951 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 -0.000 0.000 0.272 356 G HA3 0.476 4.436 3.960 -0.000 0.000 0.272 356 G C 0.308 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.040 45.018 45.100 -0.203 0.000 1.197 356 G HN 1.881 nan 8.290 nan 0.000 0.561 357 G N -0.349 108.474 108.800 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 -0.862 174.279 174.900 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 -1.246 117.643 118.700 0.316 0.000 3.091 358 N HA 0.653 5.393 4.740 -0.000 0.000 0.329 358 N C 2.105 177.727 175.510 0.186 0.000 1.430 358 N CA -0.609 52.590 53.050 0.249 0.000 0.755 358 N CB 1.144 39.768 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.080 120.704 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 -0.000 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.768 63.083 61.300 0.026 0.000 1.323 359 I CB -0.410 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.225 119.327 119.070 0.054 0.000 2.333 360 H HA -0.082 4.474 4.556 -0.000 0.000 0.302 360 H C 2.235 177.646 175.328 0.137 0.000 1.075 360 H CA 1.674 57.759 56.048 0.062 0.000 1.348 360 H CB -0.279 29.495 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.871 120.300 119.300 0.215 0.000 2.430 361 C HA 0.007 4.466 4.460 -0.000 0.000 0.288 361 C C 2.199 177.442 174.990 0.421 0.000 1.448 361 C CA 0.973 60.196 59.018 0.342 0.000 1.784 361 C CB -1.502 26.561 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.307 119.369 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 -0.000 0.000 0.333 362 I C 0.459 176.605 176.117 0.048 0.000 1.413 362 I CA 0.060 61.390 61.300 0.050 0.000 1.110 362 I CB -0.254 37.568 38.000 -0.296 0.000 1.082 362 I HN 0.222 nan 8.210 nan 0.000 0.402 363 T N -1.103 113.485 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 363 T C -0.733 174.032 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.269 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.619 121.535 119.800 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 0.382 4.722 4.340 -0.000 0.000 0.248 365 Q C -1.064 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.459 55.462 55.803 0.197 0.000 0.900 365 Q CB 1.673 30.476 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.235 123.016 119.800 -0.030 0.000 2.347 366 Q HA 0.404 4.744 4.340 -0.000 0.000 0.262 366 Q C -2.340 173.517 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.436 55.803 -0.457 0.000 0.867 366 Q CB 1.519 29.996 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.044 nan 4.420 nan 0.000 0.271 367 P C -0.707 176.553 177.300 -0.065 0.000 1.226 367 P CA 0.160 63.218 63.100 -0.069 0.000 0.765 367 P CB 0.826 32.517 31.700 -0.014 0.000 0.835 368 A N 3.342 126.141 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 368 A C 1.252 178.833 177.584 -0.005 0.000 1.113 368 A CA 0.929 52.953 52.037 -0.021 0.000 0.794 368 A CB -0.433 18.562 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.014 112.541 114.554 0.002 0.000 3.451 369 T HA 0.503 4.852 4.350 -0.000 0.000 0.201 369 T C -0.090 174.615 174.700 0.009 0.000 0.965 369 T CA 0.793 62.899 62.100 0.010 0.000 1.088 369 T CB -0.895 67.987 68.868 0.023 0.000 1.251 369 T HN 1.357 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 370 L CA 0.000 54.846 54.840 0.009 0.000 0.813 370 L CB 0.000 42.063 42.059 0.006 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502