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_G DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.014 120.338 120.400 -0.080 0.000 2.632 3 K HA 0.790 5.109 4.320 -0.000 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.891 55.337 56.287 -0.099 0.000 1.045 3 K CB 0.930 33.377 32.500 -0.089 0.000 1.400 3 K HN 0.180 nan 8.250 nan 0.000 0.522 4 R N 0.851 121.257 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.619 4.340 -0.000 0.000 0.303 4 R C -0.872 175.285 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.084 31.290 30.300 -0.157 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.363 123.701 120.570 -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 -0.252 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 3.700 124.032 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.628 4.320 -0.000 0.000 0.213 6 K C 0.325 176.938 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.032 0.000 1.013 6 K CB 0.157 32.634 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 -3.690 110.918 114.554 0.090 0.000 2.841 8 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 8 T C -0.402 174.392 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.591 71.513 68.868 0.090 0.000 1.253 8 T HN -0.221 nan 8.240 nan 0.000 0.511 9 T N 0.639 115.196 114.554 0.005 0.000 2.918 9 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 9 T C -1.906 172.606 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.032 69.638 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 1.375 178.600 177.300 -0.125 0.000 1.152 10 P CA 1.205 64.015 63.100 -0.483 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 1.720 57.953 56.287 -0.089 0.000 0.929 11 K CB -0.232 32.192 32.500 -0.126 0.000 0.713 11 K HN 0.171 nan 8.250 nan 0.000 0.439 12 Q N 0.243 120.020 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 12 Q C 1.411 177.452 176.000 0.069 0.000 0.969 12 Q CA 1.600 57.408 55.803 0.008 0.000 0.838 12 Q CB 0.003 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.029 120.442 120.400 0.118 0.000 2.371 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 13 D C 0.452 176.992 176.300 0.401 0.000 0.986 13 D CA 1.015 55.172 54.000 0.263 0.000 0.899 13 D CB -0.003 40.970 40.800 0.289 0.000 0.902 13 D HN 0.422 nan 8.370 nan 0.000 0.530 14 G N -0.063 108.886 108.800 0.248 0.000 2.291 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.271 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.271 14 G C -0.306 174.619 174.900 0.041 0.000 1.099 14 G CA -0.403 44.764 45.100 0.113 0.000 0.919 14 G HN 0.200 nan 8.290 nan 0.000 0.496 15 F N -0.665 119.273 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 15 F C 0.687 176.467 175.800 -0.034 0.000 1.061 15 F CA -0.739 57.257 58.000 -0.008 0.000 0.954 15 F CB 1.978 40.988 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.417 109.001 108.800 -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 1.911 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.890 58.168 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.723 nan 8.360 nan 0.000 0.468 21 F N 0.663 120.672 119.950 0.098 0.000 2.325 21 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 21 F C 0.896 176.736 175.800 0.067 0.000 1.090 21 F CA 0.034 58.086 58.000 0.086 0.000 1.392 21 F CB -0.847 38.262 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.960 122.229 120.200 0.114 0.000 2.468 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 22 E C 0.088 176.739 176.600 0.086 0.000 1.192 22 E CA -0.167 56.319 56.400 0.142 0.000 1.016 22 E CB 0.340 30.056 29.700 0.028 0.000 0.980 22 E HN 0.204 nan 8.360 nan 0.000 0.467 23 K N 1.531 121.977 120.400 0.076 0.000 2.448 23 K HA -0.081 4.238 4.320 -0.000 0.000 0.278 23 K C -0.472 176.142 176.600 0.023 0.000 1.009 23 K CA 0.385 56.702 56.287 0.051 0.000 0.995 23 K CB 0.314 32.841 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.852 122.661 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 -0.000 0.000 0.274 24 Q C -0.178 175.810 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.794 55.803 -0.010 0.000 0.810 24 Q CB 1.745 30.479 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.122 121.495 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 25 K C 0.188 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.132 58.386 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.869 32.500 -0.061 0.000 0.722 25 K HN 0.804 nan 8.250 nan 0.000 0.443 26 Q N -1.382 118.358 119.800 -0.100 0.000 2.894 26 Q HA 0.374 4.714 4.340 -0.000 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.951 29.525 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 -1.292 174.736 176.117 -0.147 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.493 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 3.647 124.913 121.300 -0.057 0.000 3.036 31 W HA 0.381 5.041 4.660 -0.000 0.000 0.337 31 W C -2.884 173.448 176.519 -0.312 0.000 1.055 31 W CA -1.314 55.878 57.345 -0.255 0.000 1.248 31 W CB 2.171 31.577 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.026 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.818 63.310 63.100 -1.014 0.000 0.768 32 P CB 0.890 31.344 31.700 -2.077 0.000 0.842 33 W N 4.148 125.342 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 -0.000 0.000 0.172 33 W C 0.035 176.648 176.519 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 0.315 176.549 176.300 -0.109 0.000 1.032 34 R CA 0.480 56.137 56.100 -0.738 0.000 1.049 34 R CB 0.287 29.928 30.300 -1.099 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 -0.046 175.478 175.510 0.024 0.000 1.073 35 N CA 0.980 54.064 53.050 0.057 0.000 0.911 35 N CB 0.010 38.544 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.453 119.933 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 36 D C 1.391 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.881 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.085 40.885 40.800 0.001 0.000 0.943 36 D HN 0.430 nan 8.370 nan 0.000 0.488 37 N N -1.486 117.141 118.700 -0.121 0.000 2.474 37 N HA 0.002 4.742 4.740 -0.000 0.000 0.224 37 N C -0.590 174.686 175.510 -0.389 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 0.769 30.208 29.460 -0.035 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.026 123.673 120.500 0.243 0.000 2.707 39 R HA 0.300 4.639 4.340 -0.000 0.000 0.270 39 R C 0.125 176.510 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.319 30.668 30.300 0.082 0.000 1.084 39 R HN 0.570 nan 8.270 nan 0.000 0.528 40 L N 1.363 122.646 121.223 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 1.621 56.514 54.840 0.088 0.000 0.765 40 L CB -2.372 39.734 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.313 108.549 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.268 41 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.389 46.556 45.100 0.112 0.000 0.677 41 G HN 2.378 nan 8.290 nan 0.000 0.532 42 A N -2.574 120.310 122.820 0.107 0.000 3.383 42 A HA -0.261 4.059 4.320 -0.000 0.000 0.264 42 A C 2.004 179.537 177.584 -0.085 0.000 1.154 42 A CA 2.368 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 -0.445 119.956 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 43 K C -0.463 176.121 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.634 30.895 32.500 0.047 0.000 0.713 43 K HN 0.565 nan 8.250 nan 0.000 0.443 44 P HA -0.092 nan 4.420 nan 0.000 0.214 44 P C 1.354 178.643 177.300 -0.019 0.000 1.162 44 P CA 1.884 65.007 63.100 0.037 0.000 0.879 44 P CB -0.111 31.654 31.700 0.108 0.000 0.786 45 A N -0.466 122.312 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 45 A C 2.264 179.618 177.584 -0.385 0.000 1.176 45 A CA 1.830 53.734 52.037 -0.222 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 -0.760 118.727 119.800 -0.522 0.000 2.050 46 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 46 Q C 2.256 178.041 176.000 -0.357 0.000 0.980 46 Q CA 1.876 57.226 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.180 120.503 120.400 -0.129 0.000 2.103 47 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 47 K C 1.951 178.552 176.600 0.003 0.000 1.048 47 K CA 1.130 57.410 56.287 -0.010 0.000 0.930 47 K CB -0.107 32.406 32.500 0.022 0.000 0.716 47 K HN 0.190 nan 8.250 nan 0.000 0.444 48 A N 0.227 123.045 122.820 -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 0.321 nan 8.150 nan 0.000 0.445 49 F N -0.944 118.846 119.950 -0.266 0.000 2.234 49 F HA -0.013 4.514 4.527 -0.000 0.000 0.296 49 F C 1.969 177.713 175.800 -0.093 0.000 1.089 49 F CA 1.024 58.872 58.000 -0.253 0.000 1.343 49 F CB -0.433 38.264 39.000 -0.505 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.498 50 L N 0.509 121.807 121.223 0.124 0.000 2.013 50 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 50 L C 2.133 179.065 176.870 0.104 0.000 1.073 50 L CA 1.954 56.903 54.840 0.181 0.000 0.753 50 L CB -0.767 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 -1.189 119.046 120.200 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 1.480 57.903 56.400 0.037 0.000 0.811 51 E CB -0.762 28.951 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.097 120.999 119.914 -0.020 0.000 2.636 52 V HA -0.312 3.808 4.120 -0.000 0.000 0.258 52 V C 1.926 178.015 176.094 -0.007 0.000 1.092 52 V CA 2.101 64.373 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.374 nan 8.190 nan 0.000 0.481 53 A N -0.724 122.111 122.820 0.026 0.000 1.850 53 A HA -0.134 4.186 4.320 -0.000 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.248 53.320 52.037 0.059 0.000 0.609 53 A CB -0.709 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 0.106 120.344 120.200 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 1.211 124.077 122.820 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 1.236 53.348 52.037 0.126 0.000 0.616 55 A CB -0.408 18.661 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.629 121.308 120.570 0.180 0.000 2.454 56 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 56 I C 2.366 178.600 176.117 0.195 0.000 1.156 56 I CA 1.444 62.886 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 1.714 117.467 115.700 0.088 0.000 2.390 57 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 57 S C 1.673 176.267 174.600 -0.009 0.000 1.063 57 S CA 2.298 60.519 58.200 0.034 0.000 1.108 57 S CB -0.610 62.619 63.200 0.048 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N -0.000 120.109 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 58 E C 0.884 177.125 176.600 -0.598 0.000 1.069 58 E CA 0.748 56.911 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.599 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 0.578 176.371 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.859 58.000 0.004 0.000 1.297 59 F CB 0.640 39.640 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.612 119.667 120.200 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 -2.276 54.141 56.400 0.029 0.000 0.859 60 E CB 1.528 31.249 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 32.671 31.700 -0.178 0.000 0.979 62 V N 1.483 121.299 119.914 -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 -0.393 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.724 33.505 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.457 119.939 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.896 4.470 -0.000 0.000 0.280 63 S C -0.494 174.045 174.600 -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 -1.280 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.548 125.757 121.223 -0.023 0.000 2.295 64 L HA 0.380 4.720 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 -0.165 54.725 54.840 0.082 0.000 0.830 64 L CB -0.371 41.711 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.693 125.114 119.300 0.202 0.000 2.246 65 C HA 0.621 5.081 4.460 -0.000 0.000 0.329 65 C C 0.291 175.372 174.990 0.151 0.000 1.221 65 C CA -1.134 58.000 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 2.017 121.963 119.914 0.053 0.000 2.715 66 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 66 V C -2.909 173.199 176.094 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 0.554 nan 8.190 nan 0.000 0.437 67 P HA 0.213 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.765 62.273 63.100 -0.103 0.000 0.775 67 P CB 0.047 31.567 31.700 -0.300 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.102 178.357 177.300 -0.075 0.000 1.146 68 P CA 1.374 64.414 63.100 -0.100 0.000 0.813 68 P CB -0.143 31.476 31.700 -0.135 0.000 0.778 69 L N -1.995 119.164 121.223 -0.107 0.000 2.240 69 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 69 L C 1.096 177.948 176.870 -0.029 0.000 1.106 69 L CA 1.171 55.964 54.840 -0.078 0.000 0.793 69 L CB -0.392 41.593 42.059 -0.123 0.000 0.927 69 L HN -0.094 nan 8.230 nan 0.000 0.446 70 Q N -2.099 117.678 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 -0.000 0.000 0.270 70 Q C 0.585 176.477 176.000 -0.179 0.000 0.861 70 Q CA -0.084 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.185 28.953 28.738 0.049 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.071 121.240 120.300 -0.217 0.000 2.163 71 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 71 Y C 1.605 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.700 59.656 58.100 -0.240 0.000 1.104 71 Y CB 0.461 38.821 38.460 -0.166 0.000 1.016 71 Y HN 0.157 nan 8.280 nan 0.000 0.497 72 E N 0.338 120.610 120.200 0.119 0.000 2.136 72 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 72 E C 2.042 178.586 176.600 -0.093 0.000 1.019 72 E CA 1.625 58.044 56.400 0.032 0.000 0.819 72 E CB -0.439 29.291 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.261 118.899 118.700 -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 1.253 54.245 53.050 -0.097 0.000 0.847 73 N CB -0.101 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.150 123.706 122.820 -0.441 0.000 1.978 74 A HA -0.148 4.172 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 1.047 52.689 52.037 -0.657 0.000 0.636 74 A CB -0.648 17.583 19.000 -1.281 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.771 120.194 121.223 -0.430 0.000 2.156 75 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 75 L C 2.481 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.889 56.536 54.840 -0.322 0.000 0.770 75 L CB -0.693 41.147 42.059 -0.366 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.660 122.083 122.820 -0.129 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 1.080 53.079 52.037 -0.063 0.000 0.662 76 A CB -0.371 18.605 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.990 119.484 120.500 -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 0.994 57.099 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 0.000 119.893 119.914 -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 63.749 62.300 -0.026 0.000 1.109 78 V CB 0.298 32.081 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.668 115.012 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 79 S C 1.930 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.584 58.771 58.200 -0.022 0.000 0.937 79 S CB -0.047 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.060 121.257 120.200 -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 57.030 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 -0.216 121.013 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 -0.000 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.227 55.075 54.840 0.014 0.000 1.054 81 L CB 0.426 42.500 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.057 108.743 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.229 82 G C 0.464 175.370 174.900 0.011 0.000 1.089 82 G CA 0.251 45.349 45.100 -0.004 0.000 0.640 82 G HN 0.539 nan 8.290 nan 0.000 0.510 83 S N -0.396 115.319 115.700 0.024 0.000 3.551 83 S HA -0.168 4.302 4.470 -0.000 0.000 0.547 83 S C 0.612 175.263 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.217 61.985 63.200 0.004 0.000 0.922 83 S HN 1.845 nan 8.310 nan 0.000 0.818 84 H N 3.903 122.951 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 -0.000 0.000 0.312 84 H C 1.461 176.763 175.328 -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 0.944 119.446 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.264 85 N C -0.895 174.501 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.803 53.050 -0.355 0.000 0.889 85 N CB 0.180 38.349 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.645 122.146 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 86 I C 0.120 176.177 176.117 -0.100 0.000 0.994 86 I CA -0.970 60.273 61.300 -0.096 0.000 1.191 86 I CB 1.085 39.055 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.792 126.220 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.050 4.340 -0.000 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.104 0.000 0.882 87 R CB 1.560 31.800 30.300 -0.098 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.416 125.914 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 88 I C 0.115 176.231 176.117 -0.001 0.000 1.036 88 I CA -0.728 60.468 61.300 -0.173 0.000 1.221 88 I CB 1.193 38.918 38.000 -0.460 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.128 123.755 120.570 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 1.188 39.307 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.360 118.408 118.700 0.113 0.000 2.636 93 N HA 0.413 5.153 4.740 -0.000 0.000 0.261 93 N C -0.487 175.285 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 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 -0.662 119.960 120.400 0.370 0.000 2.234 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 94 D C -0.610 175.848 176.300 0.262 0.000 0.962 94 D CA 1.426 55.621 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 -1.683 118.974 120.400 0.429 0.000 2.663 95 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 95 D C -1.416 175.163 176.300 0.464 0.000 1.240 95 D CA -0.598 53.714 54.000 0.520 0.000 0.774 95 D CB 1.590 42.974 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.218 125.113 122.820 0.125 0.000 2.805 96 A HA 0.399 4.719 4.320 -0.000 0.000 0.301 96 A C -0.678 176.602 177.584 -0.508 0.000 1.557 96 A CA -0.174 51.782 52.037 -0.133 0.000 1.254 96 A CB -0.668 18.117 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.329 123.870 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 -0.000 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.571 57.003 57.345 0.382 0.000 2.078 97 W CB -0.029 29.777 29.460 0.576 0.000 1.618 97 W HN 0.626 nan 8.180 nan 0.000 0.497 98 I N 1.460 122.198 120.570 0.279 0.000 2.462 98 I HA -0.347 3.823 4.170 -0.000 0.000 0.259 98 I C 2.570 178.781 176.117 0.157 0.000 1.156 98 I CA 1.931 63.343 61.300 0.187 0.000 1.417 98 I CB -0.083 38.045 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.182 120.500 0.201 0.000 2.096 99 R HA -0.149 4.190 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 2.122 58.288 56.100 0.110 0.000 0.968 99 R CB -0.308 30.032 30.300 0.067 0.000 0.861 99 R HN 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.711 119.812 120.400 0.205 0.000 2.355 100 D HA -0.086 4.554 4.640 -0.000 0.000 0.233 100 D C 2.084 178.349 176.300 -0.057 0.000 0.997 100 D CA 1.379 55.469 54.000 0.150 0.000 0.920 100 D CB -0.684 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 1.851 120.935 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.662 4.460 -0.000 0.000 0.279 101 C C 1.835 176.710 174.990 -0.193 0.000 1.305 101 C CA -0.117 58.570 59.018 -0.551 0.000 1.757 101 C CB -1.504 25.702 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.230 110.969 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.332 3.960 -0.000 0.000 0.249 102 G HA3 0.372 4.332 3.960 -0.000 0.000 0.249 102 G C -2.192 172.623 174.900 -0.142 0.000 1.236 102 G CA -0.149 44.892 45.100 -0.099 0.000 0.880 102 G HN 0.561 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.624 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.195 62.608 63.100 -0.496 0.000 0.806 103 P CB 1.416 32.617 31.700 -0.831 0.000 0.984 104 T N 3.774 118.128 114.554 -0.334 0.000 3.029 104 T HA 0.344 4.694 4.350 -0.000 0.000 0.346 104 T C 0.308 174.928 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.918 62.100 -0.069 0.000 1.009 104 T CB -0.925 68.090 68.868 0.246 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.245 122.218 119.950 0.039 0.000 2.633 105 F HA 0.327 4.853 4.527 -0.000 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.321 57.710 58.000 0.051 0.000 1.378 105 F CB 0.249 39.291 39.000 0.070 0.000 1.116 105 F HN 0.267 nan 8.300 nan 0.000 0.615 106 L N 0.482 121.910 121.223 0.341 0.000 2.389 106 L HA 0.856 5.196 4.340 -0.000 0.000 0.249 106 L C -1.086 176.014 176.870 0.382 0.000 1.083 106 L CA -1.200 53.828 54.840 0.314 0.000 0.876 106 L CB 2.203 44.445 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.249 120.371 119.914 0.347 0.000 3.077 107 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 107 V C -1.137 174.819 176.094 -0.229 0.000 1.276 107 V CA -0.490 61.894 62.300 0.139 0.000 0.993 107 V CB 2.278 34.138 31.823 0.062 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.025 120.347 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.854 4.740 -0.000 0.000 0.196 108 N C 0.081 175.380 175.510 -0.352 0.000 1.114 108 N CA 0.573 53.129 53.050 -0.824 0.000 0.859 108 N CB 0.164 37.848 38.487 -1.338 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.303 120.577 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 109 D C -0.233 176.008 176.300 -0.099 0.000 1.158 109 D CA 0.807 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.183 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.582 nan 8.370 nan 0.000 0.426 110 K N -1.109 119.221 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.736 4.320 -0.000 0.000 0.205 110 K C 1.342 177.914 176.600 -0.046 0.000 1.168 110 K CA 0.251 56.492 56.287 -0.077 0.000 1.043 110 K CB 1.714 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.046 109.823 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.208 111 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.208 111 G C -0.432 174.483 174.900 0.026 0.000 1.032 111 G CA -0.312 44.786 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.878 121.296 120.400 0.031 0.000 2.443 112 D HA 0.453 5.093 4.640 -0.000 0.000 0.239 112 D C 0.088 176.516 176.300 0.213 0.000 1.136 112 D CA 0.294 54.373 54.000 0.131 0.000 0.879 112 D CB 1.875 42.797 40.800 0.203 0.000 1.195 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 L N 2.147 123.526 121.223 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 1.192 43.366 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.237 123.952 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 -0.000 0.000 0.222 114 R C -1.252 175.134 176.300 0.144 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.642 31.793 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.867 121.981 122.820 0.047 0.000 2.567 115 A HA 0.459 4.779 4.320 -0.000 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.478 51.517 52.037 -0.071 0.000 0.661 115 A CB 1.207 20.037 19.000 -0.283 0.000 1.288 115 A HN 0.454 nan 8.150 nan 0.000 0.424 116 V N 1.263 120.998 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 116 V C -1.359 174.245 176.094 -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 0.946 nan 8.190 nan 0.000 0.426 117 D N 6.970 126.987 120.400 -0.637 0.000 2.317 117 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 117 D C -0.386 175.630 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 54.000 -0.487 0.000 0.840 117 D CB 0.646 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 0.823 177.360 176.519 0.031 0.000 1.445 118 W CA -0.872 56.465 57.345 -0.014 0.000 1.582 118 W CB 0.393 29.880 29.460 0.044 0.000 1.263 118 W HN 0.143 nan 8.180 nan 0.000 0.683 119 E N 0.989 121.392 120.200 0.339 0.000 2.249 119 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 119 E C -1.548 175.165 176.600 0.188 0.000 1.016 119 E CA -0.779 55.748 56.400 0.211 0.000 0.830 119 E CB 1.507 31.303 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.280 123.208 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 -0.000 0.000 0.336 120 F C 0.258 175.788 175.800 -0.450 0.000 1.123 120 F CA -0.845 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.808 39.716 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.094 121.933 118.700 -1.435 0.000 2.365 121 N HA 0.424 5.164 4.740 -0.000 0.000 0.257 121 N C -0.109 174.042 175.510 -2.266 0.000 1.287 121 N CA -0.030 51.794 53.050 -2.044 0.000 0.882 121 N CB 0.950 38.731 38.487 -1.177 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.706 121.981 122.820 -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 0.657 nan 8.150 nan 0.000 0.529 123 W N -3.336 117.506 121.300 -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 1.340 58.389 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.290 107.272 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.198 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.198 124 G C 0.922 175.612 174.900 -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 0.800 175.708 174.900 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 0.848 122.224 121.223 0.255 0.000 2.552 126 L HA 0.156 4.496 4.340 -0.000 0.000 0.227 126 L C 2.794 179.719 176.870 0.091 0.000 1.146 126 L CA 1.310 56.297 54.840 0.245 0.000 0.858 126 L CB 0.062 42.259 42.059 0.229 0.000 0.969 126 L HN 0.547 nan 8.230 nan 0.000 0.451 127 V N -1.395 118.545 119.914 0.043 0.000 2.575 127 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 127 V C 0.927 177.022 176.094 0.001 0.000 1.045 127 V CA 2.001 64.312 62.300 0.019 0.000 1.065 127 V CB 0.533 32.369 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.773 119.605 120.400 -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 0.567 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 0.559 109.298 108.800 -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 0.434 121.584 121.223 -0.122 0.000 2.027 130 L HA 0.127 4.467 4.340 -0.000 0.000 0.206 130 L C 0.876 177.747 176.870 0.002 0.000 1.074 130 L CA 1.421 56.177 54.840 -0.140 0.000 0.745 130 L CB -1.020 40.877 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.902 114.540 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 131 Y C 0.591 176.746 175.900 0.426 0.000 1.058 131 Y CA -2.316 55.948 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.589 38.460 0.250 0.000 1.295 131 Y HN -0.131 nan 8.280 nan 0.000 0.487 132 F N 2.695 122.938 119.950 0.488 0.000 2.135 132 F HA 0.411 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 -0.628 57.593 58.000 0.368 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 -0.897 176.301 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.038 63.100 -0.657 0.000 0.811 133 P CB -0.639 30.827 31.700 -0.390 0.000 0.840 134 W N 4.402 125.645 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.877 4.660 -0.000 0.000 0.391 134 W C 0.738 177.330 176.519 0.120 0.000 0.962 134 W CA -0.449 56.978 57.345 0.138 0.000 1.900 134 W CB -0.650 28.927 29.460 0.196 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.370 120.729 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.084 55.067 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.260 40.800 -0.183 0.000 0.957 135 D HN 0.206 nan 8.370 nan 0.000 0.484 136 Q N 0.571 120.415 119.800 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 0.876 56.725 55.803 0.076 0.000 0.855 136 Q CB -0.129 28.648 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.572 121.095 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 137 D C 1.493 177.855 176.300 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 0.194 123.173 122.820 0.264 0.000 2.248 138 A HA -0.034 4.286 4.320 -0.000 0.000 0.210 138 A C 2.131 179.768 177.584 0.089 0.000 1.174 138 A CA 0.581 52.750 52.037 0.221 0.000 0.750 138 A CB -0.454 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 -1.484 119.774 121.223 0.058 0.000 2.357 139 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 139 L C 2.288 179.145 176.870 -0.023 0.000 1.075 139 L CA 0.276 55.123 54.840 0.012 0.000 0.830 139 L CB -0.111 41.956 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.607 120.510 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.186 64.459 62.300 -0.046 0.000 1.047 140 V CB -1.272 30.533 31.823 -0.029 0.000 0.649 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N 0.076 122.820 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 141 A C 2.330 179.792 177.584 -0.203 0.000 1.186 141 A CA 2.349 54.270 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 0.098 120.513 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 142 R C 2.077 178.305 176.300 -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 1.952 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.631 57.870 56.287 -0.081 0.000 0.927 143 K CB -0.463 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 0.686 120.476 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 144 V C 1.836 177.754 176.094 -0.294 0.000 1.067 144 V CA 1.553 63.626 62.300 -0.378 0.000 1.081 144 V CB -0.251 31.162 31.823 -0.683 0.000 0.686 144 V HN 0.430 nan 8.190 nan 0.000 0.468 145 C N 0.035 119.203 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 145 C C 2.512 177.467 174.990 -0.058 0.000 1.427 145 C CA 0.454 59.395 59.018 -0.128 0.000 1.778 145 C CB -0.974 26.668 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.224 121.387 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 146 E C 1.811 178.419 176.600 0.014 0.000 0.979 146 E CA 0.943 57.327 56.400 -0.026 0.000 0.807 146 E CB -0.321 29.360 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.146 119.446 120.570 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 0.745 62.102 61.300 0.094 0.000 1.201 147 I CB 0.207 38.291 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.708 121.984 120.200 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 0.518 57.023 56.400 0.175 0.000 1.070 148 E CB 0.617 30.468 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.022 109.867 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.292 149 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.292 149 G C -0.327 174.607 174.900 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 0.065 120.007 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 150 V C -0.095 175.983 176.094 -0.027 0.000 1.044 150 V CA -0.967 61.363 62.300 0.050 0.000 0.874 150 V CB 1.579 33.488 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.893 124.251 120.400 -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 0.698 54.597 54.000 -0.168 0.000 0.923 151 D CB 1.199 41.865 40.800 -0.223 0.000 1.146 151 D HN 1.013 nan 8.370 nan 0.000 0.471 152 S N -1.155 114.348 115.700 -0.328 0.000 2.570 152 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 152 S C -1.558 172.770 174.600 -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 0.487 120.621 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 153 Y C 0.178 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.686 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.635 39.967 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.991 122.302 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.594 4.320 -0.000 0.000 0.267 154 K C -0.544 175.936 176.600 -0.201 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.479 32.914 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.897 116.258 114.554 -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 61.301 62.100 -0.241 0.000 1.090 155 T CB -0.196 68.495 68.868 -0.294 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.483 122.923 120.400 0.067 0.000 2.451 156 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 156 K C 0.175 176.879 176.600 0.175 0.000 1.020 156 K CA 0.175 56.524 56.287 0.104 0.000 1.008 156 K CB 0.100 32.644 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.617 122.111 120.400 0.157 0.000 3.046 157 D HA -0.264 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 1.148 55.243 54.000 0.159 0.000 0.986 157 D CB -1.156 39.691 40.800 0.078 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.619 121.670 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 -0.000 0.000 0.370 158 F C -0.156 175.735 175.800 0.153 0.000 1.100 158 F CA -0.896 57.215 58.000 0.184 0.000 1.108 158 F CB 1.121 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 8.830 128.645 119.914 -0.164 0.000 2.353 159 V HA 0.532 4.652 4.120 -0.000 0.000 0.264 159 V C -1.426 174.545 176.094 -0.205 0.000 1.049 159 V CA -0.179 62.060 62.300 -0.102 0.000 0.896 159 V CB 0.642 32.364 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.749 127.966 121.223 -0.009 0.000 2.409 160 L HA 0.737 5.077 4.340 -0.000 0.000 0.262 160 L C -0.734 176.035 176.870 -0.168 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.375 44.217 42.059 -0.363 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.577 122.673 120.200 -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 1.465 31.266 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 4.244 3.960 -0.000 0.000 0.236 163 G HA3 0.284 4.244 3.960 -0.000 0.000 0.236 163 G C 1.114 175.674 174.900 -0.567 0.000 1.324 163 G CA 1.004 45.947 45.100 -0.261 0.000 1.404 163 G HN 0.881 nan 8.290 nan 0.000 0.542 164 S N -0.814 114.522 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.885 4.470 -0.000 0.000 0.248 164 S C 0.307 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.348 58.200 -0.605 0.000 1.061 164 S CB -0.283 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 -1.575 174.410 176.117 -0.221 0.000 1.200 165 I CA -0.792 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.621 39.490 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.576 123.663 119.070 0.028 0.000 2.529 166 H HA 0.771 5.327 4.556 -0.000 0.000 0.348 166 H C -0.990 174.442 175.328 0.173 0.000 1.079 166 H CA -0.600 55.517 56.048 0.115 0.000 1.198 166 H CB 2.817 32.663 29.762 0.140 0.000 1.521 166 H HN 0.515 nan 8.280 nan 0.000 0.514 167 V N 3.328 123.397 119.914 0.257 0.000 2.914 167 V HA 0.237 4.357 4.120 -0.000 0.000 0.314 167 V C -0.109 175.876 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.375 62.300 0.034 0.000 0.963 167 V CB 2.442 34.260 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.455 121.542 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.959 4.640 -0.000 0.000 0.243 168 D C 1.152 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.091 53.767 54.000 -0.539 0.000 0.864 168 D CB 2.158 42.184 40.800 -1.290 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.125 110.886 108.800 -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 1.363 46.445 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.924 121.080 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 170 E C 0.798 177.352 176.600 -0.078 0.000 1.002 170 E CA -0.495 55.868 56.400 -0.061 0.000 0.841 170 E CB 0.688 30.365 29.700 -0.039 0.000 1.109 170 E HN 0.278 nan 8.360 nan 0.000 0.394 171 G N 2.841 111.614 108.800 -0.045 0.000 1.967 171 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.249 171 G HA3 -0.182 3.778 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 0.976 46.057 45.100 -0.032 0.000 0.856 171 G HN 0.457 nan 8.290 nan 0.000 0.422 172 T N -1.588 112.928 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.853 4.350 -0.000 0.000 0.321 172 T C -0.938 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.594 62.100 -0.032 0.000 1.050 172 T CB 2.535 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 3.471 123.411 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 173 V C -1.645 174.517 176.094 0.112 0.000 1.138 173 V CA -1.065 61.279 62.300 0.073 0.000 1.007 173 V CB 2.081 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 6.213 127.533 121.223 0.160 0.000 2.313 174 L HA 0.573 4.912 4.340 -0.000 0.000 0.273 174 L C -0.249 176.585 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.465 43.626 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.002 119.771 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.758 4.120 -0.000 0.000 0.317 175 V C 0.077 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.502 61.608 62.300 -0.317 0.000 1.008 175 V CB 1.854 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.311 116.800 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 -0.000 0.000 0.343 176 T C 0.172 174.949 174.700 0.129 0.000 1.146 176 T CA -0.342 61.759 62.100 0.003 0.000 1.016 176 T CB -0.199 68.670 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 1.778 178.710 176.870 0.103 0.000 1.114 180 L CA 1.314 56.212 54.840 0.096 0.000 0.777 180 L CB -0.536 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 -2.014 119.286 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 181 L C 1.303 178.199 176.870 0.043 0.000 1.099 181 L CA 0.269 55.143 54.840 0.056 0.000 0.872 181 L CB -0.627 41.439 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.553 121.616 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.503 4.556 -0.000 0.000 0.326 182 H C -1.429 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.349 55.688 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.833 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.768 178.143 177.300 0.125 0.000 1.147 183 P CA 1.260 64.390 63.100 0.050 0.000 0.790 183 P CB 0.108 31.795 31.700 -0.020 0.000 0.780 184 S N -1.109 114.756 115.700 0.274 0.000 2.768 184 S HA 0.295 4.765 4.470 -0.000 0.000 0.246 184 S C 0.534 175.110 174.600 -0.039 0.000 1.006 184 S CA -0.498 57.746 58.200 0.072 0.000 1.075 184 S CB -0.654 62.543 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.492 121.981 120.500 -0.018 0.000 3.190 185 R HA 0.247 4.587 4.340 -0.000 0.000 0.244 185 R C -1.083 175.142 176.300 -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 29.199 30.300 -0.100 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.916 121.549 118.700 -0.111 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 53.382 53.050 -0.171 0.000 0.688 186 N CB -0.020 38.229 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C 0.001 177.327 177.300 0.043 0.000 1.357 187 P CA 1.004 64.107 63.100 0.005 0.000 0.839 187 P CB -0.243 31.480 31.700 0.038 0.000 1.356 188 H N -3.231 115.840 119.070 0.001 0.000 2.893 188 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 188 H C 0.093 175.441 175.328 0.034 0.000 1.095 188 H CA -0.557 55.502 56.048 0.018 0.000 1.186 188 H CB -0.168 29.609 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.857 123.795 121.223 -0.475 0.000 2.329 189 L HA 0.391 4.731 4.340 -0.000 0.000 0.279 189 L C 0.328 177.129 176.870 -0.115 0.000 1.014 189 L CA -0.598 54.067 54.840 -0.293 0.000 0.814 189 L CB 1.840 43.681 42.059 -0.363 0.000 1.257 189 L HN 0.520 nan 8.230 nan 0.000 0.424 190 T N -0.737 113.793 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.740 69.600 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.156 120.520 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 191 K C 1.721 178.325 176.600 0.006 0.000 1.046 191 K CA 1.215 57.442 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.093 121.301 120.200 0.013 0.000 2.033 192 E HA -0.149 4.201 4.350 -0.000 0.000 0.189 192 E C 1.592 178.252 176.600 0.100 0.000 0.979 192 E CA 0.955 57.388 56.400 0.054 0.000 0.802 192 E CB -0.422 29.295 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.615 122.069 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 193 D C 2.252 178.666 176.300 0.188 0.000 0.994 193 D CA 0.886 54.957 54.000 0.118 0.000 0.828 193 D CB -0.531 40.326 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.116 121.828 120.570 0.236 0.000 2.194 194 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.295 62.818 61.300 0.372 0.000 1.355 194 I CB -0.318 37.901 38.000 0.365 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.779 121.167 120.200 0.313 0.000 2.077 195 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 195 E C 1.757 178.447 176.600 0.149 0.000 0.989 195 E CA 1.384 57.948 56.400 0.274 0.000 0.800 195 E CB -0.161 29.735 29.700 0.326 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.989 121.464 120.400 0.125 0.000 2.104 196 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.143 55.179 54.000 0.060 0.000 0.830 196 D CB -0.139 40.696 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.913 121.341 120.400 0.047 0.000 1.991 197 K HA -0.056 4.264 4.320 -0.000 0.000 0.212 197 K C 2.306 178.927 176.600 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 0.534 121.777 121.223 0.034 0.000 2.189 198 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 198 L C 2.030 178.923 176.870 0.039 0.000 1.097 198 L CA 1.453 56.322 54.840 0.049 0.000 0.764 198 L CB -0.240 41.819 42.059 0.001 0.000 0.900 198 L HN 0.192 nan 8.230 nan 0.000 0.436 199 K N -0.804 119.599 120.400 0.006 0.000 2.243 199 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 199 K C 1.327 177.873 176.600 -0.091 0.000 1.051 199 K CA 0.801 57.074 56.287 -0.023 0.000 0.970 199 K CB 0.070 32.564 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.224 120.061 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 200 D C 1.159 177.138 176.300 -0.535 0.000 0.963 200 D CA 1.074 54.828 54.000 -0.410 0.000 0.863 200 D CB 0.167 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 -0.336 119.904 120.300 -0.100 0.000 2.449 201 Y HA 0.164 4.714 4.550 -0.000 0.000 0.254 201 Y C 1.593 177.461 175.900 -0.053 0.000 1.140 201 Y CA 0.087 58.089 58.100 -0.162 0.000 1.272 201 Y CB 0.507 38.864 38.460 -0.171 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.086 120.203 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 202 L C 0.465 177.352 176.870 0.027 0.000 1.070 202 L CA 0.182 55.080 54.840 0.097 0.000 0.888 202 L CB -0.334 41.792 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.998 117.696 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.567 4.740 -0.000 0.000 0.247 203 N C -0.583 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.143 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.237 120.530 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.770 4.460 -0.000 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.046 27.781 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.671 120.586 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.182 63.489 62.300 0.013 0.000 1.168 205 V CB -1.009 30.820 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.117 120.304 120.400 0.035 0.000 2.525 206 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 206 K C -1.966 174.667 176.600 0.055 0.000 0.934 206 K CA -0.605 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.065 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.947 125.907 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 207 V C -1.484 174.599 176.094 -0.019 0.000 1.018 207 V CA -0.846 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.252 32.999 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.739 128.957 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 208 L C -0.645 176.271 176.870 0.076 0.000 1.074 208 L CA 0.362 55.323 54.840 0.202 0.000 0.817 208 L CB 0.932 43.146 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.514 125.976 121.300 0.271 0.000 2.289 209 W HA 0.505 5.165 4.660 -0.000 0.000 0.342 209 W C -0.065 176.102 176.519 -0.587 0.000 0.958 209 W CA -0.628 56.689 57.345 -0.047 0.000 1.492 209 W CB 0.680 30.127 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.026 122.694 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.097 4.120 -0.000 0.000 0.305 210 V C 1.115 176.996 176.094 -0.356 0.000 1.096 210 V CA 0.155 62.059 62.300 -0.659 0.000 1.130 210 V CB 1.549 33.228 31.823 -0.241 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.866 121.075 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.667 4.320 -0.000 0.000 0.203 211 K C -0.708 175.841 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 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 -1.939 118.419 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.025 4.640 -0.000 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.886 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.137 nan 8.370 nan 0.000 0.426 213 G N -0.440 108.330 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 213 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 213 G C 0.088 174.947 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.056 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.564 117.943 120.570 -0.104 0.000 3.858 214 I HA 0.398 4.567 4.170 -0.000 0.000 0.325 214 I C -0.631 175.418 176.117 -0.113 0.000 1.403 214 I CA -0.136 61.098 61.300 -0.109 0.000 1.169 214 I CB 0.415 38.167 38.000 -0.414 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.107 122.426 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.856 4.640 -0.000 0.000 0.347 215 D C -1.693 174.490 176.300 -0.196 0.000 1.305 215 D CA -1.151 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.024 41.686 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.452 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.480 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.140 117.115 120.300 -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 -0.039 38.388 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.352 120.477 120.200 -0.126 0.000 2.118 218 E HA -0.063 4.286 4.350 -0.000 0.000 0.203 218 E C 1.793 178.133 176.600 -0.433 0.000 0.958 218 E CA 1.205 57.436 56.400 -0.281 0.000 0.957 218 E CB 0.100 29.589 29.700 -0.352 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.841 113.354 114.554 -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 -0.862 0.000 1.085 219 T CB -0.181 67.964 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.075 119.570 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 220 N C 0.612 176.063 175.510 -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 0.245 108.957 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.290 221 G C -0.118 174.801 174.900 0.031 0.000 1.098 221 G CA 0.288 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.297 117.714 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 -0.000 0.000 0.370 222 H C 1.638 176.926 175.328 -0.067 0.000 1.172 222 H CA 0.032 56.032 56.048 -0.079 0.000 1.426 222 H CB 1.433 31.144 29.762 -0.084 0.000 1.438 222 H HN 0.222 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 1.283 177.449 176.117 0.083 0.000 1.243 223 I CA 0.436 61.752 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 -0.541 119.885 120.400 0.043 0.000 2.355 224 D HA -0.126 4.514 4.640 -0.000 0.000 0.253 224 D C 0.616 176.984 176.300 0.114 0.000 1.187 224 D CA 0.532 54.626 54.000 0.157 0.000 0.900 224 D CB -0.052 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.213 119.218 120.400 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 0.609 54.598 54.000 -0.018 0.000 0.870 225 D CB 0.963 41.717 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.263 117.643 119.914 -0.013 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 0.719 63.017 62.300 -0.003 0.000 1.106 226 V CB 0.146 31.965 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.860 121.973 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 -0.000 0.000 0.292 227 A C -0.668 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.254 20.228 19.000 -0.044 0.000 1.285 227 A HN 1.835 nan 8.150 nan 0.000 0.433 228 C N -3.142 116.009 119.300 -0.249 0.000 3.167 228 C HA 0.711 5.171 4.460 -0.000 0.000 0.348 228 C C -1.676 173.131 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.494 0.000 1.204 228 C CB -0.173 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 2.344 122.220 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 -0.000 0.000 0.363 229 F C 1.544 177.471 175.800 0.211 0.000 1.122 229 F CA -0.693 57.349 58.000 0.070 0.000 1.129 229 F CB 1.249 40.363 39.000 0.190 0.000 1.173 229 F HN 0.640 nan 8.300 nan 0.000 0.489 230 I N 0.485 121.180 120.570 0.208 0.000 3.419 230 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 230 I C 0.493 176.504 176.117 -0.178 0.000 1.268 230 I CA 0.295 61.698 61.300 0.172 0.000 1.414 230 I CB 0.059 37.896 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.712 122.080 120.500 -0.220 0.000 2.833 231 R HA 0.262 4.602 4.340 -0.000 0.000 0.259 231 R C -3.057 173.162 176.300 -0.135 0.000 1.047 231 R CA -1.170 54.577 56.100 -0.589 0.000 0.916 231 R CB 1.406 31.429 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.679 177.300 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 3.480 112.411 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.200 233 G C -0.197 174.766 174.900 0.104 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 0.767 120.976 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 234 E C 0.223 176.707 176.600 -0.193 0.000 1.018 234 E CA -0.111 56.206 56.400 -0.138 0.000 0.840 234 E CB 2.614 32.162 29.700 -0.253 0.000 1.082 234 E HN 0.906 nan 8.360 nan 0.000 0.395 235 V N -1.460 118.259 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 235 V C -0.687 175.221 176.094 -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 33.034 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.380 122.330 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 -0.000 0.000 0.317 236 A C -0.499 177.065 177.584 -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 20.614 19.000 0.148 0.000 1.329 236 A HN 2.293 nan 8.150 nan 0.000 0.477 237 C N 0.770 120.104 119.300 0.057 0.000 3.259 237 C HA 0.423 4.883 4.460 -0.000 0.000 0.431 237 C C -0.898 174.210 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 0.000 1.175 237 C CB -0.553 27.168 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.718 123.413 120.570 0.208 0.000 2.754 238 I HA 0.541 4.711 4.170 -0.000 0.000 0.285 238 I C -0.758 175.585 176.117 0.376 0.000 1.166 238 I CA 0.183 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 0.780 nan 8.210 nan 0.000 0.588 239 Y N 3.736 124.165 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.982 4.550 -0.000 0.000 0.321 239 Y C -0.716 175.278 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.778 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 3.489 117.860 114.554 -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 61.546 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 0.850 121.195 120.400 -0.092 0.000 2.389 241 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 241 D C -0.148 176.081 176.300 -0.119 0.000 1.055 241 D CA -0.031 53.948 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.194 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.224 120.400 -0.103 0.000 2.356 242 D HA -0.032 4.608 4.640 -0.000 0.000 0.272 242 D C 0.781 176.865 176.300 -0.360 0.000 1.337 242 D CA 0.223 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.333 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.180 122.228 120.400 -0.587 0.000 2.589 243 K HA -0.048 4.272 4.320 -0.000 0.000 0.192 243 K C 0.516 176.876 176.600 -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 -0.196 119.882 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 -0.000 0.000 0.216 244 E C -0.739 175.847 176.600 -0.022 0.000 0.986 244 E CA -0.066 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 2.756 121.770 119.070 -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 -0.104 0.000 1.082 245 H CA -1.811 54.185 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.302 177.280 177.300 -0.537 0.000 1.146 246 P CA 1.318 64.007 63.100 -0.685 0.000 0.820 246 P CB 0.121 31.278 31.700 -0.906 0.000 0.778 247 F N -3.380 116.372 119.950 -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 56.552 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 -0.187 nan 8.300 nan 0.000 0.578 248 Y N 1.952 122.328 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 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 2.315 60.462 58.100 0.077 0.000 1.079 248 Y CB -0.768 37.707 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.440 119.205 119.800 -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 57.813 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 0.789 120.963 120.200 -0.043 0.000 2.077 250 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 250 E C 1.831 178.436 176.600 0.007 0.000 0.989 250 E CA 1.284 57.680 56.400 -0.006 0.000 0.800 250 E CB -0.291 29.427 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.220 124.053 122.820 0.022 0.000 1.877 251 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.741 53.826 52.037 0.080 0.000 0.620 251 A CB -0.424 18.643 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.449 119.908 120.400 -0.071 0.000 2.025 252 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 252 K C 2.177 178.837 176.600 0.100 0.000 1.049 252 K CA 1.094 57.381 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 0.960 123.788 122.820 0.013 0.000 1.978 253 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 253 A C 2.224 179.890 177.584 0.137 0.000 1.170 253 A CA 2.021 54.094 52.037 0.059 0.000 0.636 253 A CB -0.633 18.372 19.000 0.008 0.000 0.810 253 A HN 0.489 nan 8.150 nan 0.000 0.448 254 A N -1.825 121.080 122.820 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 1.423 53.565 52.037 0.176 0.000 0.615 254 A CB -0.778 18.293 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.573 121.966 120.300 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 1.954 60.134 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 -0.750 119.889 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 256 D C 2.073 178.497 176.300 0.207 0.000 0.984 256 D CA 1.481 55.643 54.000 0.270 0.000 0.834 256 D CB -0.760 40.157 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.275 121.276 119.950 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 0.805 58.837 58.000 0.053 0.000 1.248 257 F CB -0.230 38.802 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.764 122.017 121.223 0.050 0.000 1.970 258 L HA -0.244 4.096 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 2.346 57.107 54.840 -0.133 0.000 0.751 258 L CB -1.537 40.448 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.566 114.039 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 259 S C 1.661 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.040 59.176 58.200 -0.107 0.000 1.003 259 S CB -0.470 62.745 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.537 120.268 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.629 4.340 -0.000 0.000 0.201 260 Q C -0.068 175.811 176.000 -0.201 0.000 0.910 260 Q CA 0.327 56.058 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.872 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.074 119.709 119.800 -0.276 0.000 2.309 261 Q HA 0.345 4.685 4.340 -0.000 0.000 0.264 261 Q C -0.513 175.398 176.000 -0.149 0.000 1.008 261 Q CA -0.118 55.510 55.803 -0.293 0.000 0.853 261 Q CB 2.395 30.807 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.512 115.014 114.554 -0.086 0.000 2.940 262 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.551 61.535 62.100 -0.024 0.000 1.033 262 T CB 0.890 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 1.781 122.216 120.400 0.057 0.000 2.496 263 D HA 0.598 5.238 4.640 -0.000 0.000 0.283 263 D C 1.551 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.166 40.711 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.403 122.441 122.820 0.039 0.000 1.832 264 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 264 A C 1.927 179.520 177.584 0.016 0.000 1.200 264 A CA 1.268 53.319 52.037 0.023 0.000 0.610 264 A CB -0.888 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 -1.357 119.049 120.400 0.010 0.000 2.442 265 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 265 K C 1.295 177.901 176.600 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 32.320 32.500 0.002 0.000 0.759 265 K HN 0.767 nan 8.250 nan 0.000 0.472 266 G N 1.710 110.519 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 266 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 266 G C -0.039 174.867 174.900 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 1.936 122.443 120.500 0.012 0.000 2.698 267 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 267 R C -2.271 174.035 176.300 0.010 0.000 1.026 267 R CA -0.389 55.717 56.100 0.009 0.000 1.102 267 R CB -0.111 30.196 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.790 176.501 177.300 -0.015 0.000 1.244 268 P CA -0.532 62.559 63.100 -0.015 0.000 0.801 268 P CB 0.657 32.345 31.700 -0.021 0.000 1.006 269 L N 2.203 123.402 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.584 4.340 -0.000 0.000 0.287 269 L C 1.359 178.181 176.870 -0.079 0.000 1.075 269 L CA 0.146 54.950 54.840 -0.060 0.000 0.839 269 L CB -0.233 41.758 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.640 124.009 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.458 4.320 -0.000 0.000 0.238 270 K C -0.523 176.072 176.600 -0.009 0.000 1.149 270 K CA -0.301 55.975 56.287 -0.019 0.000 1.105 270 K CB -0.047 32.463 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.640 124.498 119.914 -0.094 0.000 2.673 271 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 271 V C 0.807 176.900 176.094 -0.001 0.000 1.046 271 V CA 0.247 62.435 62.300 -0.187 0.000 1.126 271 V CB 0.163 31.687 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.243 122.190 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.187 4.556 -0.000 0.000 0.315 272 H C -0.321 174.985 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.899 56.048 -0.106 0.000 1.444 272 H CB 1.902 31.611 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.266 119.838 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 276 V C 0.572 176.872 176.094 0.342 0.000 1.064 276 V CA 0.260 62.789 62.300 0.383 0.000 0.952 276 V CB 1.123 33.156 31.823 0.350 0.000 1.020 276 V HN 1.631 nan 8.190 nan 0.000 0.439 277 T N 0.092 114.861 114.554 0.358 0.000 2.855 277 T HA 0.176 4.526 4.350 -0.000 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.430 62.695 62.100 0.275 0.000 1.104 277 T CB 0.582 69.538 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.340 120.105 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 278 K C -0.042 176.570 176.600 0.019 0.000 1.039 278 K CA 0.265 56.556 56.287 0.007 0.000 1.075 278 K CB 0.550 33.056 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.543 121.749 120.200 0.010 0.000 2.281 279 E HA 0.232 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 31.389 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.033 177.300 -0.347 0.000 1.218 280 P CA -0.341 62.626 63.100 -0.223 0.000 0.780 280 P CB 0.604 32.211 31.700 -0.156 0.000 0.901 281 C N 3.270 122.458 119.300 -0.186 0.000 2.648 281 C HA 0.061 4.521 4.460 -0.000 0.000 0.406 281 C C 0.427 175.518 174.990 0.168 0.000 1.406 281 C CA -0.128 58.864 59.018 -0.043 0.000 1.610 281 C CB -2.283 25.412 27.740 -0.074 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.606 124.017 120.300 0.184 0.000 2.504 282 Y HA 0.255 4.804 4.550 -0.000 0.000 0.351 282 Y C 0.609 176.548 175.900 0.064 0.000 0.988 282 Y CA -0.881 57.284 58.100 0.109 0.000 1.239 282 Y CB 0.014 38.510 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.172 126.477 121.223 0.137 0.000 2.559 283 L HA 0.012 4.352 4.340 -0.000 0.000 0.274 283 L C -0.245 176.505 176.870 -0.200 0.000 1.205 283 L CA 0.929 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 3.484 123.096 119.800 -0.312 0.000 2.359 284 Q HA 0.303 4.643 4.340 -0.000 0.000 0.275 284 Q C -0.216 175.702 176.000 -0.137 0.000 1.082 284 Q CA -0.827 54.888 55.803 -0.147 0.000 0.849 284 Q CB 1.547 30.243 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.827 119.332 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.061 4.350 -0.000 0.000 0.246 285 E C 0.211 176.786 176.600 -0.042 0.000 1.165 285 E CA 0.794 57.171 56.400 -0.039 0.000 0.726 285 E CB -1.910 27.780 29.700 -0.018 0.000 1.271 285 E HN 0.786 nan 8.360 nan 0.000 0.397 286 A N 0.199 122.984 122.820 -0.058 0.000 2.125 286 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.693 53.700 52.037 -0.049 0.000 0.671 286 A CB -0.184 18.777 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.048 122.770 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 287 A C 2.222 179.840 177.584 0.056 0.000 1.169 287 A CA 2.039 54.089 52.037 0.023 0.000 0.635 287 A CB -1.225 17.785 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.445 288 T N -2.018 112.564 114.554 0.046 0.000 3.284 288 T HA 0.285 4.635 4.350 -0.000 0.000 0.252 288 T C 0.413 175.156 174.700 0.072 0.000 1.144 288 T CA 0.137 62.273 62.100 0.061 0.000 1.021 288 T CB -0.689 68.213 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 -0.477 175.716 176.117 0.126 0.000 1.091 289 I CA -0.980 60.365 61.300 0.076 0.000 1.216 289 I CB 0.325 38.349 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.398 125.863 120.400 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 55.012 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 -1.635 118.675 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 -0.000 0.000 0.343 291 Y C -0.082 175.832 175.900 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 1.930 110.681 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 301 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 301 G C 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.936 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.682 nan 8.290 nan 0.000 0.536 305 I N 0.624 121.192 120.570 -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 0.052 38.013 38.000 -0.065 0.000 1.339 305 I HN 1.188 nan 8.210 nan 0.000 0.589 306 A N 4.636 127.294 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.764 4.320 -0.000 0.000 0.305 306 A C -0.217 177.103 177.584 -0.441 0.000 1.171 306 A CA -0.405 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.705 18.962 19.000 -1.238 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.476 116.070 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.058 4.470 -0.000 0.000 0.298 307 S C 0.284 174.940 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.378 63.512 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.341 123.817 120.300 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 0.049 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.110 38.681 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.056 121.223 0.386 0.000 2.465 309 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 309 L C 0.336 177.186 176.870 -0.033 0.000 1.145 309 L CA 1.216 56.251 54.840 0.325 0.000 0.834 309 L CB -0.605 41.544 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.027 119.783 118.700 0.094 0.000 3.254 310 N HA 0.063 4.803 4.740 -0.000 0.000 0.308 310 N C -0.657 174.893 175.510 0.068 0.000 1.281 310 N CA -0.006 53.062 53.050 0.030 0.000 1.212 310 N CB -0.204 38.369 38.487 0.144 0.000 1.478 310 N HN 0.145 nan 8.380 nan 0.000 0.548 311 F N -0.816 119.143 119.950 0.016 0.000 2.538 311 F HA 0.561 5.087 4.527 -0.000 0.000 0.325 311 F C -0.512 175.272 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.010 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 -0.791 176.117 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.544 43.676 42.059 0.121 0.000 1.220 312 L HN 0.659 nan 8.230 nan 0.000 0.429 313 I N 6.833 127.420 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 313 I C 0.710 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.651 38.631 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.229 124.063 119.914 -0.133 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 0.802 32.551 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.344 119.032 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 -0.000 0.000 0.271 315 N C 0.630 176.160 175.510 0.033 0.000 1.069 315 N CA 0.091 53.155 53.050 0.022 0.000 0.965 315 N CB 0.884 39.406 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.007 108.821 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.089 3.960 -0.000 0.000 0.260 316 G HA3 0.129 4.089 3.960 -0.000 0.000 0.260 316 G C 0.212 175.099 174.900 -0.023 0.000 1.025 316 G CA 0.071 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.404 107.161 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.576 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 -1.323 173.140 174.900 -0.729 0.000 1.507 317 G CA -0.612 43.901 45.100 -0.978 0.000 0.806 317 G HN 0.761 nan 8.290 nan 0.000 0.523 318 I N 0.952 121.164 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 318 I C -0.798 175.180 176.117 -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 4.548 4.170 -0.000 0.000 0.284 319 I C -0.549 175.596 176.117 0.046 0.000 1.018 319 I CA -0.498 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.171 39.171 38.000 -0.000 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.702 130.941 121.223 0.027 0.000 2.334 320 L HA 0.729 5.068 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 -1.714 53.164 54.840 0.063 0.000 0.815 320 L CB 2.175 44.239 42.059 0.008 0.000 1.268 320 L HN 0.251 nan 8.230 nan 0.000 0.428 321 P HA 0.149 nan 4.420 nan 0.000 0.275 321 P C -1.623 175.476 177.300 -0.335 0.000 1.227 321 P CA -0.293 62.669 63.100 -0.229 0.000 0.781 321 P CB 0.933 32.439 31.700 -0.324 0.000 0.906 322 Q N 2.857 122.437 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.250 322 Q C -0.107 175.774 176.000 -0.198 0.000 0.991 322 Q CA -0.516 55.162 55.803 -0.208 0.000 0.707 322 Q CB 0.812 29.512 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.159 120.516 120.300 0.096 0.000 2.509 323 Y HA 0.121 4.671 4.550 -0.000 0.000 0.293 323 Y C 1.690 177.618 175.900 0.045 0.000 1.133 323 Y CA 0.693 58.804 58.100 0.019 0.000 1.283 323 Y CB 0.293 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 0.737 109.645 108.800 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 -1.283 119.238 120.400 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 53.976 54.000 0.192 0.000 1.017 325 D CB 0.862 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.026 120.290 120.200 0.106 0.000 2.046 326 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 326 E C 0.467 177.099 176.600 0.053 0.000 0.982 326 E CA 0.762 57.200 56.400 0.064 0.000 0.800 326 E CB 0.012 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 0.045 175.504 175.510 -0.084 0.000 1.184 327 N CA -0.306 52.754 53.050 0.017 0.000 0.884 327 N CB 0.248 38.766 38.487 0.050 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.591 120.979 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.241 55.192 54.000 -0.081 0.000 0.869 328 D CB 0.325 41.173 40.800 0.079 0.000 1.022 328 D HN 0.032 nan 8.370 nan 0.000 0.461 329 Q N -0.047 119.699 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 329 Q C 1.914 177.845 176.000 -0.114 0.000 0.980 329 Q CA 0.565 56.317 55.803 -0.084 0.000 0.869 329 Q CB -0.344 28.368 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.119 121.022 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 330 L C 1.922 178.677 176.870 -0.191 0.000 1.085 330 L CA 1.941 56.701 54.840 -0.133 0.000 0.755 330 L CB -0.924 41.070 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.235 122.377 122.820 -0.346 0.000 1.877 331 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.018 53.803 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.735 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 -0.221 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 1.644 57.856 56.287 -0.125 0.000 0.936 332 K CB -0.147 32.299 32.500 -0.090 0.000 0.722 332 K HN 0.699 nan 8.250 nan 0.000 0.446 333 Q N 0.339 120.081 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 333 Q C 2.014 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.263 57.024 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.181 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.169 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 -1.155 118.701 119.914 -0.098 0.000 2.469 335 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 335 V C 2.199 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.013 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 1.398 57.199 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.345 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.443 177.776 177.300 0.055 0.000 1.157 340 P CA 1.615 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 -0.378 120.061 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 -0.000 0.000 0.243 341 D C 0.248 176.601 176.300 0.089 0.000 1.245 341 D CA -0.196 53.844 54.000 0.066 0.000 0.871 341 D CB -0.491 40.341 40.800 0.053 0.000 1.089 341 D HN 0.060 nan 8.370 nan 0.000 0.464 342 R N 0.588 121.142 120.500 0.090 0.000 2.518 342 R HA 0.175 4.515 4.340 -0.000 0.000 0.287 342 R C -0.949 175.375 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.058 0.000 0.967 342 R CB 1.734 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 2.981 123.429 120.400 0.080 0.000 2.416 343 K HA 0.141 4.461 4.320 -0.000 0.000 0.283 343 K C -0.589 176.030 176.600 0.031 0.000 1.037 343 K CA -0.006 56.353 56.287 0.120 0.000 0.995 343 K CB 0.745 33.418 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.470 125.396 119.914 0.020 0.000 2.427 344 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 344 V C -0.298 175.811 176.094 0.026 0.000 1.034 344 V CA -0.735 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.602 33.394 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.391 123.320 119.914 0.025 0.000 2.769 345 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 345 V C 0.440 176.549 176.094 0.024 0.000 1.061 345 V CA -0.403 61.939 62.300 0.069 0.000 0.931 345 V CB 2.080 34.005 31.823 0.170 0.000 1.010 345 V HN 0.960 nan 8.190 nan 0.000 0.433 346 G N 1.944 110.755 108.800 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 -0.528 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.722 121.626 119.914 -0.018 0.000 2.962 347 V HA 0.476 4.596 4.120 -0.000 0.000 0.313 347 V C -0.122 175.950 176.094 -0.037 0.000 1.099 347 V CA -1.363 60.928 62.300 -0.016 0.000 0.971 347 V CB 2.135 33.952 31.823 -0.009 0.000 1.028 347 V HN 0.688 nan 8.190 nan 0.000 0.430 348 R N 2.012 122.505 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.418 4.340 -0.000 0.000 0.174 348 R C 1.022 177.326 176.300 0.008 0.000 1.805 348 R CA 0.250 56.350 56.100 -0.000 0.000 1.368 348 R CB -0.951 29.368 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.738 111.804 114.554 -0.020 0.000 3.366 349 T HA 0.025 4.375 4.350 -0.000 0.000 0.249 349 T C 1.166 175.935 174.700 0.115 0.000 1.028 349 T CA -0.221 61.889 62.100 0.016 0.000 0.938 349 T CB -0.042 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 0.921 121.193 120.200 0.121 0.000 2.107 350 E HA -0.117 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 0.723 57.172 56.400 0.082 0.000 0.809 350 E CB -0.272 29.482 29.700 0.089 0.000 0.756 350 E HN 0.501 nan 8.360 nan 0.000 0.459 351 E N 1.382 121.563 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 351 E C 1.946 178.720 176.600 0.290 0.000 0.996 351 E CA 1.329 57.813 56.400 0.141 0.000 0.832 351 E CB -0.186 29.636 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.641 117.080 120.570 0.252 0.000 3.427 352 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 352 I C 1.878 178.278 176.117 0.472 0.000 1.249 352 I CA 0.676 62.288 61.300 0.521 0.000 1.421 352 I CB 0.100 38.298 38.000 0.330 0.000 1.086 352 I HN 0.034 nan 8.210 nan 0.000 0.448 353 A N 0.636 123.552 122.820 0.160 0.000 2.168 353 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 353 A C 1.630 179.237 177.584 0.038 0.000 1.152 353 A CA 0.828 52.890 52.037 0.042 0.000 0.716 353 A CB -0.880 18.022 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.544 119.864 120.300 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 -1.249 107.626 108.800 0.126 0.000 3.126 355 G HA2 0.369 4.329 3.960 -0.000 0.000 0.224 355 G HA3 0.369 4.329 3.960 -0.000 0.000 0.224 355 G C 0.689 175.505 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.025 45.100 -0.325 0.000 0.759 355 G HN 0.424 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.952 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 -0.000 0.000 0.272 356 G HA3 0.476 4.436 3.960 -0.000 0.000 0.272 356 G C 0.309 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.040 45.019 45.100 -0.203 0.000 1.197 356 G HN 1.882 nan 8.290 nan 0.000 0.561 357 G N -0.349 108.474 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.443 3.960 -0.000 0.000 0.468 357 G HA3 0.483 4.443 3.960 -0.000 0.000 0.468 357 G C -0.861 174.280 174.900 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 0.654 5.393 4.740 -0.000 0.000 0.329 358 N C 2.106 177.727 175.510 0.185 0.000 1.430 358 N CA -0.608 52.591 53.050 0.249 0.000 0.755 358 N CB 1.143 39.767 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.079 120.703 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 -0.000 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.769 63.084 61.300 0.026 0.000 1.323 359 I CB -0.411 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.224 119.326 119.070 0.054 0.000 2.333 360 H HA -0.081 4.475 4.556 -0.000 0.000 0.302 360 H C 2.235 177.645 175.328 0.137 0.000 1.075 360 H CA 1.672 57.757 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 0.872 120.301 119.300 0.215 0.000 2.430 361 C HA 0.007 4.467 4.460 -0.000 0.000 0.288 361 C C 2.200 177.443 174.990 0.421 0.000 1.448 361 C CA 0.973 60.197 59.018 0.342 0.000 1.784 361 C CB -1.502 26.562 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.304 119.372 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 -0.000 0.000 0.333 362 I C 0.459 176.605 176.117 0.047 0.000 1.413 362 I CA 0.061 61.390 61.300 0.049 0.000 1.110 362 I CB -0.254 37.569 38.000 -0.296 0.000 1.082 362 I HN 0.223 nan 8.210 nan 0.000 0.402 363 T N -1.102 113.486 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 363 T C -0.734 174.031 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.269 68.868 0.069 0.000 1.214 363 T HN 0.191 nan 8.240 nan 0.000 0.533 364 Q N 1.618 121.534 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.618 4.340 -0.000 0.000 0.236 364 Q C -1.511 174.701 176.000 0.352 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.470 30.374 28.738 0.276 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.703 122.662 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.722 4.340 -0.000 0.000 0.248 365 Q C -1.065 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.460 55.462 55.803 0.197 0.000 0.900 365 Q CB 1.674 30.478 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.236 123.017 119.800 -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 1.520 29.997 28.738 -0.435 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.708 176.553 177.300 -0.065 0.000 1.220 367 P CA 0.159 63.217 63.100 -0.070 0.000 0.768 367 P CB 0.827 32.519 31.700 -0.014 0.000 0.848 368 A N 3.341 126.139 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 368 A C 1.252 178.832 177.584 -0.005 0.000 1.113 368 A CA 0.929 52.954 52.037 -0.021 0.000 0.794 368 A CB -0.433 18.561 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.016 112.539 114.554 0.002 0.000 3.451 369 T HA 0.502 4.852 4.350 -0.000 0.000 0.201 369 T C -0.089 174.616 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.987 68.868 0.023 0.000 1.251 369 T HN 1.357 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