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_J 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 52.012 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.015 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.111 4.320 0.002 0.000 0.267 3 K C -0.350 176.162 176.600 -0.146 0.000 1.028 3 K CA -0.890 55.338 56.287 -0.099 0.000 1.045 3 K CB 0.929 33.376 32.500 -0.089 0.000 1.400 3 K HN 0.179 nan 8.250 nan 0.000 0.522 4 R N 0.851 121.256 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.620 4.340 0.002 0.000 0.303 4 R C -0.873 175.284 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.084 31.289 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.361 123.699 120.570 -0.386 0.000 2.556 5 I HA -0.011 4.160 4.170 0.002 0.000 0.284 5 I C 0.763 176.729 176.117 -0.253 0.000 1.114 5 I CA 0.568 61.646 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 4.629 4.320 0.002 0.000 0.213 6 K C 0.324 176.938 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.033 0.000 1.013 6 K CB 0.157 32.634 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.818 120.529 118.700 0.019 0.000 2.236 7 N HA 0.046 4.787 4.740 0.002 0.000 0.196 7 N C -0.433 175.109 175.510 0.053 0.000 1.114 7 N CA 0.693 53.763 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 -3.688 110.920 114.554 0.090 0.000 2.841 8 T HA 0.359 4.711 4.350 0.002 0.000 0.296 8 T C -0.402 174.392 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.592 71.515 68.868 0.090 0.000 1.253 8 T HN -0.220 nan 8.240 nan 0.000 0.511 9 T N 0.637 115.194 114.554 0.005 0.000 2.918 9 T HA 0.542 4.893 4.350 0.002 0.000 0.286 9 T C -1.906 172.605 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.826 62.100 -0.214 0.000 1.031 9 T CB 1.034 69.639 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 1.376 178.600 177.300 -0.126 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 -0.043 120.253 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.094 4.320 0.002 0.000 0.208 11 K C 2.017 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.721 57.954 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 4.226 4.340 0.002 0.000 0.198 12 Q C 1.414 177.456 176.000 0.069 0.000 0.969 12 Q CA 1.600 57.408 55.803 0.008 0.000 0.838 12 Q CB 0.002 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.026 120.445 120.400 0.118 0.000 2.371 13 D HA 0.050 4.692 4.640 0.002 0.000 0.221 13 D C 0.453 176.993 176.300 0.401 0.000 0.986 13 D CA 1.018 55.176 54.000 0.263 0.000 0.899 13 D CB -0.006 40.968 40.800 0.289 0.000 0.902 13 D HN 0.423 nan 8.370 nan 0.000 0.530 14 G N -0.068 108.881 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.717 3.960 0.002 0.000 0.271 14 G HA3 -0.244 3.717 3.960 0.002 0.000 0.271 14 G C -0.306 174.618 174.900 0.041 0.000 1.099 14 G CA -0.405 44.763 45.100 0.112 0.000 0.919 14 G HN 0.199 nan 8.290 nan 0.000 0.496 15 F N -0.666 119.272 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.442 4.527 0.002 0.000 0.324 15 F C 0.685 176.465 175.800 -0.034 0.000 1.061 15 F CA -0.739 57.257 58.000 -0.008 0.000 0.954 15 F CB 1.979 40.989 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.418 109.002 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.033 3.960 0.002 0.000 0.239 19 G HA3 0.071 4.033 3.960 0.002 0.000 0.239 19 G C 0.770 175.192 174.900 -0.798 0.000 1.295 19 G CA 0.376 44.958 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.271 121.133 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.091 4.350 0.002 0.000 0.199 20 E C 1.912 178.421 176.600 -0.153 0.000 1.004 20 E CA 1.893 58.171 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.006 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.664 120.673 119.950 0.098 0.000 2.325 21 F HA 0.174 4.702 4.527 0.002 0.000 0.299 21 F C 0.897 176.737 175.800 0.067 0.000 1.090 21 F CA 0.036 58.088 58.000 0.086 0.000 1.392 21 F CB -0.849 38.260 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.959 122.227 120.200 0.114 0.000 2.468 22 E HA -0.092 4.259 4.350 0.002 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.166 56.320 56.400 0.142 0.000 1.016 22 E CB 0.339 30.056 29.700 0.028 0.000 0.980 22 E HN 0.204 nan 8.360 nan 0.000 0.467 23 K N 1.528 121.974 120.400 0.076 0.000 2.448 23 K HA -0.081 4.240 4.320 0.002 0.000 0.278 23 K C -0.473 176.141 176.600 0.023 0.000 1.009 23 K CA 0.381 56.698 56.287 0.051 0.000 0.995 23 K CB 0.315 32.842 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.853 122.662 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.525 4.340 0.002 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.794 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 1.124 121.496 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.204 4.320 0.002 0.000 0.204 25 K C 0.188 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.133 58.387 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 -1.383 118.357 119.800 -0.100 0.000 2.894 26 Q HA 0.374 4.715 4.340 0.002 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.951 29.524 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.236 120.697 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.684 4.170 0.002 0.000 0.292 27 I C -1.292 174.737 176.117 -0.147 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.492 39.500 38.000 0.014 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.649 124.915 121.300 -0.058 0.000 3.036 31 W HA 0.381 5.041 4.660 0.001 0.000 0.337 31 W C -2.883 173.448 176.519 -0.313 0.000 1.055 31 W CA -1.315 55.877 57.345 -0.255 0.000 1.248 31 W CB 2.170 31.575 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.283 177.300 -0.453 0.000 1.204 32 P CA 0.821 63.312 63.100 -1.014 0.000 0.768 32 P CB 0.887 31.343 31.700 -2.075 0.000 0.842 33 W N 4.148 125.342 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.746 4.660 0.002 0.000 0.172 33 W C 0.034 176.648 176.519 0.158 0.000 1.081 33 W CA -0.252 57.104 57.345 0.017 0.000 1.641 33 W CB -0.709 28.814 29.460 0.105 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.336 123.266 120.500 -0.950 0.000 2.522 34 R HA 0.116 4.457 4.340 0.002 0.000 0.284 34 R C 0.317 176.552 176.300 -0.109 0.000 1.032 34 R CA 0.479 56.137 56.100 -0.738 0.000 1.049 34 R CB 0.288 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 2.375 121.065 118.700 -0.017 0.000 2.512 35 N HA -0.098 4.644 4.740 0.002 0.000 0.183 35 N C -0.045 175.480 175.510 0.025 0.000 1.073 35 N CA 0.984 54.068 53.050 0.057 0.000 0.911 35 N CB 0.008 38.542 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.451 119.934 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.562 4.640 0.002 0.000 0.205 36 D C 1.392 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.881 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.084 40.885 40.800 0.001 0.000 0.943 36 D HN 0.431 nan 8.370 nan 0.000 0.488 37 N N -1.488 117.140 118.700 -0.121 0.000 2.474 37 N HA 0.003 4.744 4.740 0.002 0.000 0.224 37 N C -0.590 174.687 175.510 -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 3.765 125.074 121.300 0.014 0.000 2.391 38 W HA 0.419 5.081 4.660 0.002 0.000 0.311 38 W C 0.313 176.843 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.770 30.209 29.460 -0.034 0.000 1.273 38 W HN -0.032 nan 8.180 nan 0.000 0.482 39 R N 3.023 123.669 120.500 0.244 0.000 2.707 39 R HA 0.300 4.642 4.340 0.002 0.000 0.270 39 R C 0.124 176.509 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.319 30.668 30.300 0.082 0.000 1.084 39 R HN 0.569 nan 8.270 nan 0.000 0.528 40 L N 1.361 122.644 121.223 0.100 0.000 3.795 40 L HA -0.230 4.111 4.340 0.002 0.000 0.489 40 L C 1.083 178.010 176.870 0.095 0.000 1.259 40 L CA 1.621 56.514 54.840 0.088 0.000 0.765 40 L CB -2.372 39.735 42.059 0.080 0.000 1.519 40 L HN 1.284 nan 8.230 nan 0.000 0.842 41 G N -0.311 108.552 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.906 3.960 0.002 0.000 0.268 41 G HA3 -0.055 3.906 3.960 0.002 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 -2.571 120.313 122.820 0.107 0.000 3.383 42 A HA -0.261 4.060 4.320 0.002 0.000 0.264 42 A C 2.005 179.538 177.584 -0.085 0.000 1.154 42 A CA 2.369 54.417 52.037 0.017 0.000 1.179 42 A CB -1.577 17.375 19.000 -0.080 0.000 1.133 42 A HN 0.917 nan 8.150 nan 0.000 0.933 43 K N -0.449 119.952 120.400 0.002 0.000 2.044 43 K HA -0.130 4.191 4.320 0.002 0.000 0.210 43 K C -0.464 176.120 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.632 30.896 32.500 0.047 0.000 0.713 43 K HN 0.566 nan 8.250 nan 0.000 0.443 44 P HA -0.091 nan 4.420 nan 0.000 0.214 44 P C 1.355 178.644 177.300 -0.018 0.000 1.162 44 P CA 1.881 65.003 63.100 0.037 0.000 0.879 44 P CB -0.110 31.654 31.700 0.108 0.000 0.786 45 A N -0.463 122.315 122.820 -0.070 0.000 1.940 45 A HA -0.301 4.020 4.320 0.002 0.000 0.219 45 A C 2.265 179.618 177.584 -0.384 0.000 1.176 45 A CA 1.829 53.733 52.037 -0.222 0.000 0.631 45 A CB -1.432 17.226 19.000 -0.571 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.761 118.726 119.800 -0.521 0.000 2.050 46 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 46 Q C 2.255 178.041 176.000 -0.357 0.000 0.980 46 Q CA 1.873 57.224 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.181 120.504 120.400 -0.129 0.000 2.103 47 K HA -0.158 4.164 4.320 0.002 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.129 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 0.230 123.048 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.212 4.320 0.002 0.000 0.218 48 A C 1.819 179.406 177.584 0.004 0.000 1.169 48 A CA 1.058 53.106 52.037 0.018 0.000 0.635 48 A CB -0.550 18.477 19.000 0.045 0.000 0.810 48 A HN 0.321 nan 8.150 nan 0.000 0.445 49 F N -0.941 118.849 119.950 -0.266 0.000 2.234 49 F HA -0.014 4.514 4.527 0.002 0.000 0.296 49 F C 1.970 177.714 175.800 -0.093 0.000 1.089 49 F CA 1.025 58.873 58.000 -0.253 0.000 1.343 49 F CB -0.435 38.263 39.000 -0.505 0.000 1.040 49 F HN 0.229 nan 8.300 nan 0.000 0.498 50 L N 0.508 121.805 121.223 0.124 0.000 2.013 50 L HA -0.240 4.101 4.340 0.002 0.000 0.212 50 L C 2.134 179.066 176.870 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 -1.190 119.045 120.200 0.058 0.000 2.007 51 E HA -0.248 4.103 4.350 0.002 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.479 57.901 56.400 0.037 0.000 0.811 51 E CB -0.760 28.953 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.097 120.999 119.914 -0.020 0.000 2.636 52 V HA -0.312 3.810 4.120 0.002 0.000 0.258 52 V C 1.925 178.015 176.094 -0.007 0.000 1.092 52 V CA 2.098 64.370 62.300 -0.047 0.000 1.110 52 V CB -0.438 31.286 31.823 -0.165 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.723 122.113 122.820 0.026 0.000 1.850 53 A HA -0.134 4.188 4.320 0.002 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 0.628 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 4.161 4.350 0.002 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.032 57.464 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.210 124.076 122.820 0.076 0.000 1.873 55 A HA -0.142 4.179 4.320 0.002 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.236 53.349 52.037 0.126 0.000 0.616 55 A CB -0.407 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 0.628 121.306 120.570 0.180 0.000 2.454 56 I HA -0.174 3.997 4.170 0.002 0.000 0.254 56 I C 2.366 178.600 176.117 0.195 0.000 1.156 56 I CA 1.442 62.884 61.300 0.236 0.000 1.433 56 I CB -1.894 36.172 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.714 117.467 115.700 0.089 0.000 2.390 57 S HA -0.267 4.204 4.470 0.002 0.000 0.234 57 S C 1.673 176.268 174.600 -0.009 0.000 1.063 57 S CA 2.297 60.517 58.200 0.035 0.000 1.108 57 S CB -0.609 62.620 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N 0.000 120.110 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.335 4.350 0.002 0.000 0.199 58 E C 0.884 177.126 176.600 -0.597 0.000 1.069 58 E CA 0.750 56.912 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.934 120.894 119.950 0.016 0.000 2.667 59 F HA 0.303 4.831 4.527 0.003 0.000 0.288 59 F C 0.581 176.374 175.800 -0.011 0.000 1.086 59 F CA -0.142 57.861 58.000 0.004 0.000 1.297 59 F CB 0.640 39.640 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.611 119.667 120.200 0.131 0.000 2.432 60 E HA 0.293 4.644 4.350 0.002 0.000 0.279 60 E C -3.072 173.506 176.600 -0.036 0.000 1.099 60 E CA -2.276 54.142 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 -0.507 176.697 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.605 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.672 31.700 -0.178 0.000 0.979 62 V N 1.480 121.296 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.429 4.120 0.002 0.000 0.302 62 V C 0.410 176.358 176.094 -0.245 0.000 1.038 62 V CA -0.393 61.805 62.300 -0.170 0.000 0.887 62 V CB 1.725 33.506 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.460 119.942 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.897 4.470 0.002 0.000 0.280 63 S C -0.494 174.045 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.648 58.200 -0.436 0.000 1.138 63 S CB 0.409 62.840 63.200 -1.281 0.000 1.010 63 S HN 0.558 nan 8.310 nan 0.000 0.480 64 L N 4.545 125.754 121.223 -0.023 0.000 2.295 64 L HA 0.381 4.722 4.340 0.002 0.000 0.288 64 L C -0.667 176.261 176.870 0.097 0.000 1.079 64 L CA -0.166 54.723 54.840 0.082 0.000 0.830 64 L CB -0.368 41.715 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 0.622 5.083 4.460 0.002 0.000 0.329 65 C C 0.290 175.371 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.329 27.570 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.016 121.962 119.914 0.053 0.000 2.715 66 V HA 0.708 4.829 4.120 0.002 0.000 0.310 66 V C -2.909 173.199 176.094 0.023 0.000 1.054 66 V CA -2.612 59.683 62.300 -0.008 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.554 nan 8.190 nan 0.000 0.437 67 P HA 0.213 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 -0.767 62.272 63.100 -0.103 0.000 0.775 67 P CB 0.047 31.567 31.700 -0.300 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.103 178.358 177.300 -0.075 0.000 1.146 68 P CA 1.374 64.414 63.100 -0.100 0.000 0.813 68 P CB -0.144 31.475 31.700 -0.135 0.000 0.778 69 L N -1.994 119.165 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.263 4.340 0.002 0.000 0.211 69 L C 1.094 177.947 176.870 -0.029 0.000 1.106 69 L CA 1.171 55.965 54.840 -0.078 0.000 0.793 69 L CB -0.393 41.592 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.100 117.677 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.426 4.340 0.002 0.000 0.270 70 Q C 0.585 176.478 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.692 55.803 -0.047 0.000 1.098 70 Q CB 0.183 28.951 28.738 0.049 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.071 121.241 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.475 4.550 0.003 0.000 0.288 71 Y C 1.604 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.697 59.653 58.100 -0.240 0.000 1.104 71 Y CB 0.462 38.822 38.460 -0.166 0.000 1.016 71 Y HN 0.157 nan 8.280 nan 0.000 0.497 72 E N 0.339 120.610 120.200 0.119 0.000 2.136 72 E HA -0.336 4.015 4.350 0.002 0.000 0.202 72 E C 2.041 178.585 176.600 -0.093 0.000 1.019 72 E CA 1.623 58.042 56.400 0.032 0.000 0.819 72 E CB -0.438 29.292 29.700 0.050 0.000 0.739 72 E HN 0.588 nan 8.360 nan 0.000 0.458 73 N N 0.262 118.901 118.700 -0.103 0.000 2.039 73 N HA -0.190 4.551 4.740 0.002 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 -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.151 123.706 122.820 -0.441 0.000 1.978 74 A HA -0.149 4.173 4.320 0.002 0.000 0.220 74 A C 2.081 179.406 177.584 -0.431 0.000 1.170 74 A CA 1.048 52.691 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.582 19.000 -1.281 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 0.141 4.482 4.340 0.002 0.000 0.208 75 L C 2.481 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.889 56.536 54.840 -0.322 0.000 0.770 75 L CB -0.692 41.147 42.059 -0.366 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.661 122.081 122.820 -0.130 0.000 2.016 76 A HA -0.078 4.243 4.320 0.002 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.077 53.076 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 -0.989 119.485 120.500 -0.043 0.000 2.173 77 R HA 0.068 4.409 4.340 0.002 0.000 0.208 77 R C 1.613 177.916 176.300 0.005 0.000 1.035 77 R CA 0.992 57.097 56.100 0.008 0.000 1.004 77 R CB -0.090 30.251 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N -0.002 119.890 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.040 4.120 0.002 0.000 0.255 78 V C 1.785 177.865 176.094 -0.023 0.000 1.088 78 V CA 1.463 63.747 62.300 -0.026 0.000 1.109 78 V CB 0.301 32.084 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.665 115.015 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.390 4.470 0.002 0.000 0.223 79 S C 1.930 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.585 58.772 58.200 -0.022 0.000 0.937 79 S CB -0.047 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.059 121.256 120.200 -0.006 0.000 2.409 80 E HA -0.039 4.312 4.350 0.002 0.000 0.198 80 E C 0.485 177.090 176.600 0.008 0.000 1.024 80 E CA 0.628 57.030 56.400 0.004 0.000 0.861 80 E CB 0.051 29.757 29.700 0.010 0.000 0.788 80 E HN 0.436 nan 8.360 nan 0.000 0.521 81 L N -0.218 121.012 121.223 0.010 0.000 2.984 81 L HA 0.344 4.685 4.340 0.002 0.000 0.246 81 L C 1.188 178.063 176.870 0.008 0.000 1.268 81 L CA 0.227 55.075 54.840 0.014 0.000 1.054 81 L CB 0.427 42.502 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.056 108.745 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.593 3.960 0.002 0.000 0.229 82 G HA3 -0.368 3.593 3.960 0.002 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 -0.167 4.304 4.470 0.002 0.000 0.547 83 S C 0.610 175.261 174.600 0.085 0.000 0.699 83 S CA 1.548 59.766 58.200 0.030 0.000 1.399 83 S CB -1.219 61.984 63.200 0.004 0.000 0.922 83 S HN 1.847 nan 8.310 nan 0.000 0.818 84 H N 3.903 122.950 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.968 4.556 0.003 0.000 0.312 84 H C 1.459 176.761 175.328 -0.043 0.000 1.314 84 H CA 1.754 57.779 56.048 -0.040 0.000 1.962 84 H CB -0.067 29.669 29.762 -0.044 0.000 1.536 84 H HN 0.723 nan 8.280 nan 0.000 0.619 85 N N 0.945 119.447 118.700 -0.331 0.000 2.401 85 N HA 0.139 4.880 4.740 0.002 0.000 0.264 85 N C -0.895 174.501 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.802 53.050 -0.355 0.000 0.889 85 N CB 0.179 38.348 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.641 122.141 120.570 -0.116 0.000 2.339 86 I HA 0.300 4.471 4.170 0.002 0.000 0.290 86 I C 0.119 176.176 176.117 -0.100 0.000 0.994 86 I CA -0.971 60.272 61.300 -0.096 0.000 1.191 86 I CB 1.087 39.058 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.791 126.219 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.052 4.340 0.002 0.000 0.301 87 R C -1.438 174.800 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.104 0.000 0.882 87 R CB 1.560 31.801 30.300 -0.099 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.415 125.913 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.382 4.170 0.002 0.000 0.288 88 I C 0.115 176.232 176.117 -0.000 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.195 38.920 38.000 -0.459 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.130 123.757 120.570 0.096 0.000 2.437 89 I HA 0.545 4.716 4.170 0.002 0.000 0.298 89 I C 0.169 176.448 176.117 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 39.308 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.364 118.403 118.700 0.113 0.000 2.636 93 N HA 0.413 5.154 4.740 0.002 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 -0.661 119.961 120.400 0.370 0.000 2.234 94 D HA 0.035 4.676 4.640 0.002 0.000 0.205 94 D C -0.609 175.848 176.300 0.262 0.000 0.962 94 D CA 1.427 55.622 54.000 0.325 0.000 0.855 94 D CB 0.045 40.829 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.685 118.972 120.400 0.429 0.000 2.663 95 D HA 0.312 4.953 4.640 0.002 0.000 0.233 95 D C -1.416 175.163 176.300 0.465 0.000 1.240 95 D CA -0.598 53.715 54.000 0.520 0.000 0.774 95 D CB 1.588 42.972 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.220 125.115 122.820 0.125 0.000 2.805 96 A HA 0.400 4.721 4.320 0.002 0.000 0.301 96 A C -0.679 176.600 177.584 -0.508 0.000 1.557 96 A CA -0.177 51.781 52.037 -0.133 0.000 1.254 96 A CB -0.667 18.118 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.329 123.870 121.300 0.401 0.000 1.048 97 W HA 0.255 4.916 4.660 0.002 0.000 0.296 97 W C 0.759 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.028 29.778 29.460 0.576 0.000 1.618 97 W HN 0.626 nan 8.180 nan 0.000 0.497 98 I N 1.459 122.196 120.570 0.279 0.000 2.462 98 I HA -0.347 3.824 4.170 0.002 0.000 0.259 98 I C 2.570 178.781 176.117 0.157 0.000 1.156 98 I CA 1.930 63.342 61.300 0.187 0.000 1.417 98 I CB -0.083 38.044 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.562 121.183 120.500 0.201 0.000 2.096 99 R HA -0.150 4.192 4.340 0.002 0.000 0.235 99 R C 1.786 178.154 176.300 0.114 0.000 1.127 99 R CA 2.122 58.288 56.100 0.109 0.000 0.968 99 R CB -0.307 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 -0.713 119.810 120.400 0.205 0.000 2.355 100 D HA -0.086 4.555 4.640 0.002 0.000 0.233 100 D C 2.084 178.350 176.300 -0.057 0.000 0.997 100 D CA 1.377 55.467 54.000 0.150 0.000 0.920 100 D CB -0.685 40.354 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.856 120.940 119.300 -0.360 0.000 2.422 101 C HA 0.200 4.661 4.460 0.002 0.000 0.279 101 C C 1.836 176.711 174.990 -0.193 0.000 1.305 101 C CA -0.113 58.574 59.018 -0.551 0.000 1.757 101 C CB -1.506 25.699 27.740 -0.890 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 4.333 3.960 0.002 0.000 0.249 102 G HA3 0.372 4.333 3.960 0.002 0.000 0.249 102 G C -2.191 172.624 174.900 -0.142 0.000 1.236 102 G CA -0.147 44.894 45.100 -0.099 0.000 0.880 102 G HN 0.562 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.624 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.194 62.608 63.100 -0.496 0.000 0.806 103 P CB 1.415 32.616 31.700 -0.831 0.000 0.984 104 T N 3.771 118.124 114.554 -0.335 0.000 3.029 104 T HA 0.344 4.695 4.350 0.002 0.000 0.346 104 T C 0.307 174.927 174.700 -0.133 0.000 1.211 104 T CA -0.142 61.917 62.100 -0.069 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 0.325 4.853 4.527 0.002 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.319 57.712 58.000 0.051 0.000 1.378 105 F CB 0.247 39.289 39.000 0.070 0.000 1.116 105 F HN 0.268 nan 8.300 nan 0.000 0.615 106 L N 0.486 121.914 121.223 0.341 0.000 2.389 106 L HA 0.857 5.198 4.340 0.002 0.000 0.249 106 L C -1.083 176.016 176.870 0.382 0.000 1.083 106 L CA -1.201 53.828 54.840 0.314 0.000 0.876 106 L CB 2.203 44.444 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.246 120.368 119.914 0.347 0.000 3.077 107 V HA 0.340 4.462 4.120 0.002 0.000 0.299 107 V C -1.140 174.816 176.094 -0.230 0.000 1.276 107 V CA -0.490 61.894 62.300 0.139 0.000 0.993 107 V CB 2.279 34.139 31.823 0.062 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.021 120.343 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.855 4.740 0.002 0.000 0.196 108 N C 0.080 175.378 175.510 -0.352 0.000 1.114 108 N CA 0.572 53.128 53.050 -0.824 0.000 0.859 108 N CB 0.165 37.849 38.487 -1.339 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.306 120.580 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.486 4.640 0.002 0.000 0.225 109 D C -0.231 176.010 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.181 39.564 40.800 -0.091 0.000 1.098 109 D HN 0.582 nan 8.370 nan 0.000 0.426 110 K N -1.112 119.219 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.737 4.320 0.002 0.000 0.205 110 K C 1.343 177.915 176.600 -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 1.048 109.824 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.748 3.960 0.002 0.000 0.208 111 G HA3 -0.213 3.748 3.960 0.002 0.000 0.208 111 G C -0.432 174.484 174.900 0.026 0.000 1.032 111 G CA -0.311 44.788 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.877 121.296 120.400 0.031 0.000 2.443 112 D HA 0.453 5.094 4.640 0.002 0.000 0.239 112 D C 0.088 176.516 176.300 0.213 0.000 1.136 112 D CA 0.296 54.374 54.000 0.131 0.000 0.879 112 D CB 1.873 42.795 40.800 0.203 0.000 1.195 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 L N 2.144 123.523 121.223 0.260 0.000 2.343 113 L HA 0.421 4.762 4.340 0.002 0.000 0.278 113 L C -0.217 176.837 176.870 0.307 0.000 0.996 113 L CA -0.396 54.617 54.840 0.289 0.000 0.831 113 L CB 1.194 43.367 42.059 0.191 0.000 1.232 113 L HN 0.227 nan 8.230 nan 0.000 0.413 114 R N 3.236 123.951 120.500 0.359 0.000 3.067 114 R HA 1.024 5.365 4.340 0.002 0.000 0.222 114 R C -1.252 175.134 176.300 0.145 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.642 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 0.460 4.781 4.320 0.002 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.477 51.517 52.037 -0.071 0.000 0.661 115 A CB 1.207 20.038 19.000 -0.283 0.000 1.288 115 A HN 0.455 nan 8.150 nan 0.000 0.424 116 V N 1.263 120.997 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.766 4.120 0.002 0.000 0.291 116 V C -1.360 174.244 176.094 -0.817 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.276 32.598 31.823 -0.835 0.000 0.996 116 V HN 0.946 nan 8.190 nan 0.000 0.426 117 D N 6.972 126.989 120.400 -0.637 0.000 2.317 117 D HA 0.364 5.005 4.640 0.002 0.000 0.234 117 D C -0.385 175.631 176.300 -0.473 0.000 1.112 117 D CA -0.041 53.667 54.000 -0.487 0.000 0.840 117 D CB 0.645 41.274 40.800 -0.284 0.000 1.078 117 D HN 0.545 nan 8.370 nan 0.000 0.486 118 W N 1.943 123.193 121.300 -0.083 0.000 2.166 118 W HA 0.371 5.032 4.660 0.002 0.000 0.364 118 W C 0.821 177.359 176.519 0.031 0.000 1.344 118 W CA -0.873 56.464 57.345 -0.014 0.000 1.471 118 W CB 0.393 29.880 29.460 0.044 0.000 1.220 118 W HN 0.144 nan 8.180 nan 0.000 0.666 119 E N 0.993 121.396 120.200 0.339 0.000 2.249 119 E HA 0.242 4.594 4.350 0.002 0.000 0.280 119 E C -1.547 175.165 176.600 0.187 0.000 1.016 119 E CA -0.777 55.750 56.400 0.211 0.000 0.830 119 E CB 1.503 31.299 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.285 123.213 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.777 4.527 0.002 0.000 0.336 120 F C 0.259 175.788 175.800 -0.450 0.000 1.123 120 F CA -0.844 57.027 58.000 -0.215 0.000 0.964 120 F CB 0.809 39.717 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.093 121.932 118.700 -1.435 0.000 2.365 121 N HA 0.424 5.165 4.740 0.002 0.000 0.257 121 N C -0.110 174.041 175.510 -2.266 0.000 1.287 121 N CA -0.030 51.793 53.050 -2.045 0.000 0.882 121 N CB 0.951 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 0.707 121.982 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.140 4.320 0.002 0.000 0.280 122 A C 0.254 177.249 177.584 -0.981 0.000 1.447 122 A CA 0.428 51.413 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 -3.337 117.505 121.300 -0.763 0.000 5.655 123 W HA -0.034 4.627 4.660 0.002 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.338 58.387 57.345 -0.494 0.000 0.956 123 W CB -2.076 27.121 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.288 107.274 108.800 -0.396 0.000 3.031 124 G HA2 0.279 4.240 3.960 0.002 0.000 0.198 124 G HA3 0.279 4.240 3.960 0.002 0.000 0.198 124 G C 0.922 175.612 174.900 -0.350 0.000 1.242 124 G CA 1.294 46.203 45.100 -0.318 0.000 0.878 124 G HN 1.835 nan 8.290 nan 0.000 0.493 125 G N -0.261 108.233 108.800 -0.510 0.000 2.464 125 G HA2 -0.036 3.926 3.960 0.002 0.000 0.216 125 G HA3 -0.036 3.926 3.960 0.002 0.000 0.216 125 G C 0.799 175.707 174.900 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 4.498 4.340 0.002 0.000 0.227 126 L C 2.793 179.718 176.870 0.091 0.000 1.146 126 L CA 1.309 56.295 54.840 0.245 0.000 0.858 126 L CB 0.064 42.260 42.059 0.230 0.000 0.969 126 L HN 0.547 nan 8.230 nan 0.000 0.451 127 V N -1.393 118.546 119.914 0.043 0.000 2.575 127 V HA -0.051 4.070 4.120 0.002 0.000 0.242 127 V C 0.928 177.023 176.094 0.001 0.000 1.045 127 V CA 2.001 64.312 62.300 0.019 0.000 1.065 127 V CB 0.534 32.370 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.772 119.605 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.887 4.640 0.002 0.000 0.282 128 D C 0.666 176.907 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.059 0.000 0.820 128 D CB 0.181 40.942 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.559 109.298 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.175 3.960 0.002 0.000 0.238 129 G HA3 0.214 4.175 3.960 0.002 0.000 0.238 129 G C 0.957 175.819 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.433 121.583 121.223 -0.122 0.000 2.027 130 L HA 0.127 4.468 4.340 0.002 0.000 0.206 130 L C 0.878 177.749 176.870 0.002 0.000 1.074 130 L CA 1.423 56.179 54.840 -0.140 0.000 0.745 130 L CB -1.022 40.876 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.899 114.543 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.986 4.550 0.002 0.000 0.340 131 Y C 0.591 176.746 175.900 0.425 0.000 1.058 131 Y CA -2.315 55.949 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.590 38.460 0.250 0.000 1.295 131 Y HN -0.130 nan 8.280 nan 0.000 0.487 132 F N 2.696 122.939 119.950 0.488 0.000 2.135 132 F HA 0.410 4.939 4.527 0.002 0.000 0.280 132 F C -1.787 174.157 175.800 0.240 0.000 1.109 132 F CA -0.628 57.593 58.000 0.367 0.000 1.163 132 F CB -1.059 38.033 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.041 nan 4.420 nan 0.000 0.264 133 P C -0.896 176.302 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.038 63.100 -0.657 0.000 0.811 133 P CB -0.640 30.826 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 4.878 4.660 0.002 0.000 0.391 134 W C 0.738 177.329 176.519 0.120 0.000 0.962 134 W CA -0.448 56.979 57.345 0.138 0.000 1.900 134 W CB -0.650 28.927 29.460 0.196 0.000 1.176 134 W HN 0.134 nan 8.180 nan 0.000 0.582 135 D N 0.368 120.727 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.430 4.640 0.002 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.081 55.064 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.261 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.572 120.416 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 136 Q C 1.549 177.621 176.000 0.120 0.000 0.964 136 Q CA 0.877 56.726 55.803 0.076 0.000 0.855 136 Q CB -0.130 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 0.571 121.094 120.400 0.206 0.000 2.149 137 D HA -0.044 4.597 4.640 0.002 0.000 0.201 137 D C 1.494 177.856 176.300 0.102 0.000 0.972 137 D CA 1.125 55.218 54.000 0.155 0.000 0.835 137 D CB -0.016 40.925 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.196 123.174 122.820 0.264 0.000 2.248 138 A HA -0.035 4.286 4.320 0.002 0.000 0.210 138 A C 2.132 179.769 177.584 0.089 0.000 1.174 138 A CA 0.583 52.752 52.037 0.221 0.000 0.750 138 A CB -0.454 18.736 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.482 119.776 121.223 0.058 0.000 2.357 139 L HA -0.021 4.320 4.340 0.002 0.000 0.211 139 L C 2.290 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.124 54.840 0.011 0.000 0.830 139 L CB -0.113 41.953 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.606 120.509 119.914 -0.019 0.000 2.277 140 V HA -0.418 3.703 4.120 0.002 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.185 64.457 62.300 -0.046 0.000 1.047 140 V CB -1.271 30.535 31.823 -0.029 0.000 0.649 140 V HN 0.529 nan 8.190 nan 0.000 0.447 141 A N 0.076 122.819 122.820 -0.127 0.000 1.883 141 A HA -0.279 4.042 4.320 0.002 0.000 0.217 141 A C 2.330 179.792 177.584 -0.204 0.000 1.186 141 A CA 2.346 54.267 52.037 -0.193 0.000 0.624 141 A CB -0.562 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 0.099 120.513 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.271 4.340 0.002 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 4.190 4.320 0.002 0.000 0.209 143 K C 1.951 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.631 57.869 56.287 -0.081 0.000 0.927 143 K CB -0.463 32.007 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.685 120.475 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.907 4.120 0.002 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 -0.379 0.000 1.081 144 V CB -0.251 31.162 31.823 -0.684 0.000 0.686 144 V HN 0.430 nan 8.190 nan 0.000 0.468 145 C N 0.034 119.202 119.300 -0.221 0.000 2.456 145 C HA 0.028 4.489 4.460 0.002 0.000 0.279 145 C C 2.513 177.468 174.990 -0.058 0.000 1.427 145 C CA 0.455 59.396 59.018 -0.128 0.000 1.778 145 C CB -0.973 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 1.222 121.385 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.316 4.350 0.002 0.000 0.190 146 E C 1.810 178.418 176.600 0.014 0.000 0.979 146 E CA 0.942 57.326 56.400 -0.026 0.000 0.807 146 E CB -0.321 29.360 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.145 119.446 120.570 0.036 0.000 3.680 147 I HA 0.096 4.268 4.170 0.002 0.000 0.306 147 I C 1.239 177.444 176.117 0.148 0.000 1.260 147 I CA 0.744 62.101 61.300 0.094 0.000 1.201 147 I CB 0.207 38.292 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.708 121.985 120.200 0.127 0.000 2.572 148 E HA 0.249 4.601 4.350 0.002 0.000 0.220 148 E C 1.174 177.845 176.600 0.117 0.000 0.945 148 E CA 0.519 57.024 56.400 0.175 0.000 1.070 148 E CB 0.617 30.468 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.023 109.868 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.770 3.960 0.002 0.000 0.292 149 G HA3 -0.191 3.770 3.960 0.002 0.000 0.292 149 G C -0.327 174.607 174.900 0.057 0.000 1.079 149 G CA 0.530 45.661 45.100 0.051 0.000 1.026 149 G HN 0.615 nan 8.290 nan 0.000 0.506 150 V N 0.068 120.010 119.914 0.047 0.000 2.569 150 V HA 0.594 4.715 4.120 0.002 0.000 0.301 150 V C -0.095 175.982 176.094 -0.027 0.000 1.044 150 V CA -0.967 61.363 62.300 0.050 0.000 0.874 150 V CB 1.580 33.489 31.823 0.143 0.000 1.002 150 V HN 0.290 nan 8.190 nan 0.000 0.424 151 D N 3.892 124.250 120.400 -0.071 0.000 2.352 151 D HA 0.501 5.142 4.640 0.002 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 -1.154 114.349 115.700 -0.328 0.000 2.570 152 S HA 0.566 5.038 4.470 0.002 0.000 0.270 152 S C -1.557 172.771 174.600 -0.454 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.738 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 5.267 4.550 0.002 0.000 0.337 153 Y C 0.178 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.687 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.633 39.965 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.987 122.299 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.596 4.320 0.002 0.000 0.267 154 K C -0.546 175.934 176.600 -0.200 0.000 1.025 154 K CA -0.562 55.611 56.287 -0.190 0.000 0.896 154 K CB 0.480 32.915 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.896 116.257 114.554 -0.321 0.000 3.455 155 T HA 0.169 4.520 4.350 0.002 0.000 0.286 155 T C 0.235 174.969 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.196 68.496 68.868 -0.293 0.000 1.112 155 T HN 0.495 nan 8.240 nan 0.000 0.779 156 K N 2.483 122.923 120.400 0.068 0.000 2.451 156 K HA -0.006 4.315 4.320 0.002 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.178 56.527 56.287 0.104 0.000 1.008 156 K CB 0.099 32.644 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.617 122.111 120.400 0.157 0.000 3.046 157 D HA -0.265 4.377 4.640 0.002 0.000 0.210 157 D C -0.689 175.778 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.157 39.691 40.800 0.079 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.618 121.669 119.950 0.169 0.000 2.308 158 F HA 0.409 4.937 4.527 0.002 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 1.122 40.246 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.831 128.646 119.914 -0.165 0.000 2.353 159 V HA 0.532 4.653 4.120 0.002 0.000 0.264 159 V C -1.425 174.545 176.094 -0.206 0.000 1.049 159 V CA -0.178 62.060 62.300 -0.103 0.000 0.896 159 V CB 0.641 32.363 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.748 127.965 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.078 4.340 0.002 0.000 0.262 160 L C -0.735 176.034 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.375 44.216 42.059 -0.363 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.578 122.673 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.737 4.350 0.002 0.000 0.271 161 E C 0.511 176.999 176.600 -0.186 0.000 0.923 161 E CA -0.265 56.104 56.400 -0.052 0.000 0.790 161 E CB 1.465 31.266 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.962 111.721 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 162 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 162 G C 1.077 175.862 174.900 -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 0.283 4.245 3.960 0.002 0.000 0.236 163 G HA3 0.283 4.245 3.960 0.002 0.000 0.236 163 G C 1.115 175.674 174.900 -0.567 0.000 1.324 163 G CA 1.005 45.948 45.100 -0.261 0.000 1.404 163 G HN 0.882 nan 8.290 nan 0.000 0.542 164 S N -0.815 114.521 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.887 4.470 0.002 0.000 0.248 164 S C 0.307 174.695 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.604 0.000 1.061 164 S CB -0.283 62.556 63.200 -0.601 0.000 1.037 164 S HN 0.621 nan 8.310 nan 0.000 0.584 165 I N -1.355 119.004 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.813 4.170 0.002 0.000 0.293 165 I C -1.575 174.409 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.365 61.300 -0.241 0.000 1.036 165 I CB 1.622 39.491 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.577 123.664 119.070 0.028 0.000 2.538 166 H HA 0.771 5.328 4.556 0.002 0.000 0.353 166 H C -0.991 174.441 175.328 0.173 0.000 1.109 166 H CA -0.600 55.517 56.048 0.115 0.000 1.192 166 H CB 2.817 32.663 29.762 0.140 0.000 1.555 166 H HN 0.515 nan 8.280 nan 0.000 0.518 167 V N 3.325 123.393 119.914 0.257 0.000 2.914 167 V HA 0.238 4.359 4.120 0.002 0.000 0.314 167 V C -0.111 175.874 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.375 62.300 0.035 0.000 0.963 167 V CB 2.443 34.261 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.450 121.537 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.960 4.640 0.002 0.000 0.243 168 D C 1.152 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.090 53.766 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 2.114 110.874 108.800 -0.066 0.000 2.816 169 G HA2 -0.316 3.645 3.960 0.002 0.000 0.229 169 G HA3 -0.316 3.645 3.960 0.002 0.000 0.229 169 G C 0.592 175.457 174.900 -0.058 0.000 1.158 169 G CA 1.360 46.442 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.918 121.074 120.200 -0.074 0.000 2.242 170 E HA 0.395 4.747 4.350 0.002 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.497 55.866 56.400 -0.061 0.000 0.841 170 E CB 0.689 30.365 29.700 -0.039 0.000 1.109 170 E HN 0.277 nan 8.360 nan 0.000 0.394 171 G N 2.841 111.614 108.800 -0.045 0.000 1.967 171 G HA2 -0.183 3.778 3.960 0.002 0.000 0.249 171 G HA3 -0.183 3.778 3.960 0.002 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.979 46.060 45.100 -0.032 0.000 0.856 171 G HN 0.458 nan 8.290 nan 0.000 0.422 172 T N -1.590 112.927 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.854 4.350 0.002 0.000 0.321 172 T C -0.936 173.744 174.700 -0.033 0.000 1.184 172 T CA -0.485 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.451 nan 8.240 nan 0.000 0.469 173 V N 3.473 123.413 119.914 0.044 0.000 3.078 173 V HA 0.700 4.821 4.120 0.002 0.000 0.311 173 V C -1.644 174.517 176.094 0.113 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 6.209 127.528 121.223 0.160 0.000 2.313 174 L HA 0.573 4.914 4.340 0.002 0.000 0.273 174 L C -0.251 176.584 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.466 43.627 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 4.759 4.120 0.002 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 0.614 nan 8.190 nan 0.000 0.457 176 T N 2.315 116.804 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.702 4.350 0.002 0.000 0.343 176 T C 0.173 174.950 174.700 0.129 0.000 1.146 176 T CA -0.342 61.759 62.100 0.003 0.000 1.016 176 T CB -0.200 68.669 68.868 0.002 0.000 1.046 176 T HN 1.120 nan 8.240 nan 0.000 0.496 180 L N 1.602 122.896 121.223 0.118 0.000 2.261 180 L HA -0.069 4.272 4.340 0.002 0.000 0.216 180 L C 1.778 178.710 176.870 0.103 0.000 1.114 180 L CA 1.313 56.211 54.840 0.096 0.000 0.777 180 L CB -0.537 41.615 42.059 0.153 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.013 119.286 121.223 0.127 0.000 2.590 181 L HA 0.135 4.476 4.340 0.002 0.000 0.227 181 L C 1.304 178.200 176.870 0.043 0.000 1.099 181 L CA 0.270 55.144 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 2.556 121.619 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.504 4.556 0.002 0.000 0.326 182 H C -1.428 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.348 55.690 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.832 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.769 178.144 177.300 0.124 0.000 1.147 183 P CA 1.260 64.390 63.100 0.050 0.000 0.790 183 P CB 0.107 31.795 31.700 -0.021 0.000 0.780 184 S N -1.110 114.754 115.700 0.274 0.000 2.768 184 S HA 0.295 4.766 4.470 0.002 0.000 0.246 184 S C 0.535 175.112 174.600 -0.039 0.000 1.006 184 S CA -0.497 57.746 58.200 0.072 0.000 1.075 184 S CB -0.654 62.543 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.492 121.981 120.500 -0.018 0.000 3.190 185 R HA 0.247 4.588 4.340 0.002 0.000 0.244 185 R C -1.084 175.141 176.300 -0.125 0.000 1.788 185 R CA 0.018 56.056 56.100 -0.103 0.000 1.160 185 R CB -1.042 29.197 30.300 -0.101 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.915 121.548 118.700 -0.111 0.000 2.771 186 N HA -0.127 4.615 4.740 0.002 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 38.228 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 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 4.969 4.556 0.002 0.000 0.270 188 H C 0.094 175.442 175.328 0.034 0.000 1.095 188 H CA -0.556 55.503 56.048 0.018 0.000 1.186 188 H CB -0.167 29.609 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.857 123.796 121.223 -0.474 0.000 2.329 189 L HA 0.391 4.732 4.340 0.002 0.000 0.279 189 L C 0.327 177.128 176.870 -0.115 0.000 1.014 189 L CA -0.597 54.067 54.840 -0.293 0.000 0.814 189 L CB 1.840 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 -0.740 113.790 114.554 -0.040 0.000 2.874 190 T HA 0.227 4.578 4.350 0.002 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.563 61.520 62.100 -0.029 0.000 1.015 190 T CB 0.742 69.601 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.157 120.521 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.182 4.320 0.002 0.000 0.203 191 K C 1.720 178.324 176.600 0.006 0.000 1.046 191 K CA 1.217 57.443 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.331 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.090 121.298 120.200 0.013 0.000 2.033 192 E HA -0.149 4.202 4.350 0.002 0.000 0.189 192 E C 1.592 178.252 176.600 0.100 0.000 0.979 192 E CA 0.954 57.386 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 1.616 122.071 120.400 0.090 0.000 2.092 193 D HA -0.138 4.503 4.640 0.002 0.000 0.193 193 D C 2.252 178.665 176.300 0.188 0.000 0.994 193 D CA 0.886 54.957 54.000 0.118 0.000 0.828 193 D CB -0.532 40.326 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.117 121.829 120.570 0.236 0.000 2.194 194 I HA -0.273 3.899 4.170 0.002 0.000 0.246 194 I C 2.289 178.598 176.117 0.320 0.000 1.093 194 I CA 1.297 62.819 61.300 0.372 0.000 1.355 194 I CB -0.318 37.901 38.000 0.365 0.000 1.046 194 I HN 0.035 nan 8.210 nan 0.000 0.413 195 E N 0.777 121.165 120.200 0.313 0.000 2.077 195 E HA -0.218 4.133 4.350 0.002 0.000 0.193 195 E C 1.758 178.447 176.600 0.149 0.000 0.989 195 E CA 1.383 57.947 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 0.991 121.466 120.400 0.125 0.000 2.104 196 D HA -0.178 4.463 4.640 0.002 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.144 55.180 54.000 0.060 0.000 0.830 196 D CB -0.140 40.695 40.800 0.058 0.000 0.959 196 D HN -0.051 nan 8.370 nan 0.000 0.452 197 K N 0.912 121.340 120.400 0.047 0.000 1.991 197 K HA -0.056 4.265 4.320 0.002 0.000 0.212 197 K C 2.306 178.928 176.600 0.036 0.000 1.049 197 K CA 0.637 56.925 56.287 0.001 0.000 0.932 197 K CB -0.736 31.652 32.500 -0.186 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.536 121.779 121.223 0.034 0.000 2.189 198 L HA -0.254 4.087 4.340 0.002 0.000 0.214 198 L C 2.032 178.926 176.870 0.039 0.000 1.097 198 L CA 1.456 56.325 54.840 0.049 0.000 0.764 198 L CB -0.242 41.818 42.059 0.001 0.000 0.900 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 K N -0.802 119.601 120.400 0.006 0.000 2.243 199 K HA -0.060 4.261 4.320 0.002 0.000 0.201 199 K C 1.330 177.875 176.600 -0.091 0.000 1.051 199 K CA 0.806 57.079 56.287 -0.023 0.000 0.970 199 K CB 0.067 32.562 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.227 120.058 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.582 4.640 0.002 0.000 0.206 200 D C 1.160 177.139 176.300 -0.535 0.000 0.963 200 D CA 1.073 54.827 54.000 -0.410 0.000 0.863 200 D CB 0.167 40.590 40.800 -0.629 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.338 119.901 120.300 -0.100 0.000 2.449 201 Y HA 0.165 4.716 4.550 0.002 0.000 0.254 201 Y C 1.593 177.461 175.900 -0.053 0.000 1.140 201 Y CA 0.087 58.090 58.100 -0.163 0.000 1.272 201 Y CB 0.508 38.865 38.460 -0.172 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.086 120.203 121.223 0.110 0.000 2.685 202 L HA 0.210 4.552 4.340 0.002 0.000 0.235 202 L C 0.464 177.350 176.870 0.027 0.000 1.070 202 L CA 0.182 55.080 54.840 0.097 0.000 0.888 202 L CB -0.333 41.794 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.997 117.697 118.700 -0.010 0.000 2.816 203 N HA -0.173 4.568 4.740 0.002 0.000 0.247 203 N C -0.583 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.144 53.050 -0.024 0.000 0.687 203 N CB -0.921 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 4.771 4.460 0.002 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.748 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.044 27.779 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 0.002 0.000 3.444 205 V HA 0.055 4.176 4.120 0.002 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.182 63.490 62.300 0.013 0.000 1.168 205 V CB -1.010 30.819 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.120 120.302 120.400 0.035 0.000 2.525 206 K HA 0.626 4.947 4.320 0.002 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 3.030 35.568 32.500 0.065 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.945 125.905 119.914 0.076 0.000 2.407 207 V HA 0.453 4.574 4.120 0.002 0.000 0.291 207 V C -1.483 174.600 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.431 62.300 -0.041 0.000 0.842 207 V CB 1.249 32.997 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.738 128.956 121.223 -0.008 0.000 2.281 208 L HA 0.468 4.809 4.340 0.002 0.000 0.285 208 L C -0.645 176.270 176.870 0.076 0.000 1.074 208 L CA 0.362 55.324 54.840 0.202 0.000 0.817 208 L CB 0.936 43.150 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.512 125.975 121.300 0.271 0.000 2.289 209 W HA 0.506 5.167 4.660 0.002 0.000 0.342 209 W C -0.066 176.100 176.519 -0.588 0.000 0.958 209 W CA -0.629 56.688 57.345 -0.047 0.000 1.492 209 W CB 0.683 30.130 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.026 122.694 119.914 -0.410 0.000 3.237 210 V HA -0.023 4.098 4.120 0.002 0.000 0.305 210 V C 1.115 176.996 176.094 -0.355 0.000 1.096 210 V CA 0.157 62.062 62.300 -0.659 0.000 1.130 210 V CB 1.549 33.227 31.823 -0.241 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.867 121.075 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.668 4.320 0.002 0.000 0.203 211 K C -0.707 175.842 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 32.725 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.939 118.419 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.026 4.640 0.002 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.512 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.886 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.440 108.330 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.491 3.960 0.002 0.000 0.289 213 G HA3 0.529 4.491 3.960 0.002 0.000 0.289 213 G C 0.089 174.948 174.900 -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 -2.567 117.940 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.569 4.170 0.002 0.000 0.325 214 I C -0.630 175.419 176.117 -0.113 0.000 1.403 214 I CA -0.136 61.099 61.300 -0.109 0.000 1.169 214 I CB 0.416 38.167 38.000 -0.414 0.000 1.077 214 I HN -0.010 nan 8.210 nan 0.000 0.403 215 D N 2.109 122.428 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.857 4.640 0.002 0.000 0.347 215 D C -1.692 174.490 176.300 -0.196 0.000 1.305 215 D CA -1.152 52.744 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 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.140 117.115 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.830 4.550 0.002 0.000 0.248 217 Y C 1.888 177.688 175.900 -0.167 0.000 1.161 217 Y CA -0.545 57.503 58.100 -0.087 0.000 1.203 217 Y CB -0.040 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.353 120.477 120.200 -0.126 0.000 2.205 218 E HA -0.064 4.288 4.350 0.002 0.000 0.219 218 E C 1.793 178.134 176.600 -0.433 0.000 0.948 218 E CA 1.206 57.437 56.400 -0.281 0.000 0.993 218 E CB 0.100 29.589 29.700 -0.352 0.000 1.441 218 E HN 0.220 nan 8.360 nan 0.000 0.511 219 T N -0.843 113.352 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.365 4.350 0.002 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.628 62.211 62.100 -0.861 0.000 1.085 219 T CB -0.180 67.965 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.074 119.568 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.624 4.740 0.002 0.000 0.248 220 N C 0.612 176.063 175.510 -0.100 0.000 1.110 220 N CA 0.984 53.923 53.050 -0.185 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 0.247 108.959 108.800 -0.147 0.000 2.368 221 G HA2 -0.305 3.656 3.960 0.002 0.000 0.290 221 G HA3 -0.305 3.656 3.960 0.002 0.000 0.290 221 G C -0.117 174.802 174.900 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 0.313 4.870 4.556 0.002 0.000 0.370 222 H C 1.638 176.926 175.328 -0.066 0.000 1.172 222 H CA 0.037 56.038 56.048 -0.079 0.000 1.426 222 H CB 1.430 31.141 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.287 121.878 120.570 0.034 0.000 3.226 223 I HA -0.152 4.020 4.170 0.002 0.000 0.277 223 I C 1.282 177.449 176.117 0.083 0.000 1.243 223 I CA 0.432 61.748 61.300 0.027 0.000 1.459 223 I CB 0.002 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.541 119.885 120.400 0.043 0.000 2.355 224 D HA -0.126 4.515 4.640 0.002 0.000 0.253 224 D C 0.614 176.983 176.300 0.115 0.000 1.187 224 D CA 0.531 54.625 54.000 0.157 0.000 0.900 224 D CB -0.050 40.840 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.214 119.217 120.400 0.051 0.000 2.457 225 D HA -0.002 4.639 4.640 0.002 0.000 0.254 225 D C 2.048 178.323 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.964 41.718 40.800 -0.077 0.000 1.253 225 D HN 0.163 nan 8.370 nan 0.000 0.500 226 V N -2.260 117.646 119.914 -0.013 0.000 2.922 226 V HA 0.722 4.843 4.120 0.002 0.000 0.242 226 V C 0.761 176.872 176.094 0.030 0.000 1.094 226 V CA 0.720 63.018 62.300 -0.003 0.000 1.106 226 V CB 0.145 31.964 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.861 121.972 122.820 0.022 0.000 2.557 227 A HA 0.894 5.215 4.320 0.002 0.000 0.292 227 A C -0.667 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.047 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.256 20.230 19.000 -0.044 0.000 1.285 227 A HN 1.834 nan 8.150 nan 0.000 0.433 228 C N -3.140 116.011 119.300 -0.249 0.000 3.167 228 C HA 0.711 5.173 4.460 0.002 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 -0.171 26.975 27.740 -0.991 0.000 1.467 228 C HN 1.014 nan 8.230 nan 0.000 0.446 229 F N 2.345 122.220 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.044 4.527 0.002 0.000 0.363 229 F C 1.544 177.471 175.800 0.212 0.000 1.122 229 F CA -0.694 57.348 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 0.482 121.177 120.570 0.208 0.000 3.419 230 I HA 0.292 4.463 4.170 0.002 0.000 0.286 230 I C 0.495 176.506 176.117 -0.177 0.000 1.268 230 I CA 0.299 61.702 61.300 0.172 0.000 1.414 230 I CB 0.058 37.896 38.000 -0.270 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.707 122.075 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.604 4.340 0.002 0.000 0.259 231 R C -3.057 173.162 176.300 -0.135 0.000 1.047 231 R CA -1.171 54.576 56.100 -0.588 0.000 0.916 231 R CB 1.407 31.430 30.300 -0.461 0.000 1.259 231 R HN -0.257 nan 8.270 nan 0.000 0.482 232 P HA 0.018 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.715 64.833 63.100 0.031 0.000 0.973 232 P CB 0.447 32.163 31.700 0.027 0.000 0.990 233 G N 3.484 112.415 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.807 3.960 0.002 0.000 0.200 233 G HA3 -0.154 3.807 3.960 0.002 0.000 0.200 233 G C -0.197 174.766 174.900 0.105 0.000 1.106 233 G CA -0.465 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.768 120.977 120.200 0.016 0.000 2.266 234 E HA 0.558 4.909 4.350 0.002 0.000 0.277 234 E C 0.224 176.708 176.600 -0.192 0.000 1.018 234 E CA -0.110 56.207 56.400 -0.138 0.000 0.840 234 E CB 2.613 32.161 29.700 -0.253 0.000 1.082 234 E HN 0.906 nan 8.360 nan 0.000 0.395 235 V N -1.457 118.261 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.057 4.120 0.002 0.000 0.311 235 V C -0.688 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.529 33.034 31.823 -0.530 0.000 1.098 235 V HN 0.738 nan 8.190 nan 0.000 0.452 236 A N -0.383 122.326 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.292 4.320 0.002 0.000 0.317 236 A C -0.500 177.064 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.871 52.037 -0.036 0.000 0.866 236 A CB 1.526 20.615 19.000 0.148 0.000 1.329 236 A HN 2.294 nan 8.150 nan 0.000 0.477 237 C N 0.771 120.105 119.300 0.057 0.000 3.259 237 C HA 0.423 4.884 4.460 0.002 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 -0.557 27.165 27.740 -0.031 0.000 1.566 237 C HN 1.084 nan 8.230 nan 0.000 0.615 238 I N 2.720 123.415 120.570 0.208 0.000 2.754 238 I HA 0.540 4.712 4.170 0.002 0.000 0.285 238 I C -0.758 175.585 176.117 0.376 0.000 1.166 238 I CA 0.184 61.641 61.300 0.261 0.000 1.417 238 I CB 0.632 38.748 38.000 0.193 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.741 124.170 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.984 4.550 0.002 0.000 0.321 239 Y C -0.716 175.278 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.759 58.100 0.200 0.000 1.070 239 Y CB 1.778 40.383 38.460 0.241 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.490 117.860 114.554 -0.307 0.000 2.906 240 T HA 0.337 4.688 4.350 0.002 0.000 0.295 240 T C -0.346 174.204 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.422 70.278 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.852 121.197 120.400 -0.092 0.000 2.389 241 D HA 0.071 4.713 4.640 0.002 0.000 0.206 241 D C -0.148 176.081 176.300 -0.119 0.000 1.055 241 D CA -0.030 53.949 54.000 -0.035 0.000 0.856 241 D CB 0.390 41.193 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.884 122.223 120.400 -0.102 0.000 2.356 242 D HA -0.032 4.610 4.640 0.002 0.000 0.272 242 D C 0.781 176.865 176.300 -0.360 0.000 1.337 242 D CA 0.223 54.129 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.332 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.181 122.229 120.400 -0.587 0.000 2.589 243 K HA -0.048 4.273 4.320 0.002 0.000 0.192 243 K C 0.516 176.875 176.600 -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 -0.195 119.884 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.373 4.350 0.002 0.000 0.216 244 E C -0.739 175.848 176.600 -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 2.757 121.771 119.070 -0.093 0.000 2.580 245 H HA 0.151 4.708 4.556 0.002 0.000 0.322 245 H C -1.382 173.884 175.328 -0.104 0.000 1.082 245 H CA -1.810 54.185 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.064 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.211 nan 4.420 nan 0.000 0.218 246 P C 0.302 177.279 177.300 -0.537 0.000 1.146 246 P CA 1.322 64.010 63.100 -0.685 0.000 0.820 246 P CB 0.121 31.277 31.700 -0.906 0.000 0.778 247 F N -3.385 116.367 119.950 -0.330 0.000 2.695 247 F HA 0.164 4.692 4.527 0.002 0.000 0.303 247 F C 2.279 178.121 175.800 0.070 0.000 1.091 247 F CA -1.411 56.552 58.000 -0.062 0.000 1.300 247 F CB -1.475 37.540 39.000 0.025 0.000 1.071 247 F HN -0.186 nan 8.300 nan 0.000 0.578 248 Y N 1.950 122.327 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.161 4.550 0.002 0.000 0.250 248 Y C 2.415 178.342 175.900 0.046 0.000 1.132 248 Y CA 2.312 60.459 58.100 0.077 0.000 1.079 248 Y CB -0.767 37.708 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.438 119.208 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.077 4.340 0.002 0.000 0.206 249 Q C 1.978 177.880 176.000 -0.163 0.000 0.987 249 Q CA 2.205 57.816 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.461 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.787 120.961 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.173 4.350 0.002 0.000 0.193 250 E C 1.831 178.436 176.600 0.007 0.000 0.989 250 E CA 1.283 57.679 56.400 -0.006 0.000 0.800 250 E CB -0.290 29.427 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.221 124.054 122.820 0.022 0.000 1.877 251 A HA -0.225 4.096 4.320 0.002 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.740 53.825 52.037 0.080 0.000 0.620 251 A CB -0.424 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 -0.060 4.261 4.320 0.002 0.000 0.207 252 K C 2.177 178.837 176.600 0.100 0.000 1.049 252 K CA 1.095 57.382 56.287 -0.000 0.000 0.933 252 K CB -0.320 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 0.957 123.784 122.820 0.013 0.000 1.978 253 A HA -0.169 4.152 4.320 0.002 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.170 253 A CA 2.020 54.093 52.037 0.059 0.000 0.636 253 A CB -0.632 18.373 19.000 0.009 0.000 0.810 253 A HN 0.489 nan 8.150 nan 0.000 0.448 254 A N -1.828 121.078 122.820 0.143 0.000 1.874 254 A HA 0.019 4.340 4.320 0.002 0.000 0.214 254 A C 2.118 179.861 177.584 0.266 0.000 1.189 254 A CA 1.421 53.563 52.037 0.176 0.000 0.615 254 A CB -0.776 18.295 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 -0.229 4.322 4.550 0.002 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 -0.202 38.377 38.460 0.198 0.000 0.978 255 Y HN 0.387 nan 8.280 nan 0.000 0.513 256 D N -0.749 119.891 120.400 0.399 0.000 2.144 256 D HA -0.220 4.421 4.640 0.002 0.000 0.199 256 D C 2.073 178.497 176.300 0.206 0.000 0.984 256 D CA 1.482 55.644 54.000 0.270 0.000 0.834 256 D CB -0.759 40.158 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.273 121.274 119.950 0.086 0.000 2.113 257 F HA -0.161 4.367 4.527 0.002 0.000 0.297 257 F C 2.036 177.848 175.800 0.020 0.000 1.103 257 F CA 0.803 58.835 58.000 0.053 0.000 1.248 257 F CB -0.229 38.803 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.764 122.017 121.223 0.050 0.000 1.970 258 L HA -0.243 4.098 4.340 0.002 0.000 0.212 258 L C 2.957 179.698 176.870 -0.215 0.000 1.071 258 L CA 2.345 57.106 54.840 -0.133 0.000 0.751 258 L CB -1.536 40.449 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.566 114.040 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.234 4.470 0.002 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.042 59.178 58.200 -0.107 0.000 1.003 259 S CB -0.470 62.745 63.200 0.024 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.536 120.267 119.800 -0.116 0.000 2.320 260 Q HA 0.289 4.630 4.340 0.002 0.000 0.201 260 Q C -0.068 175.811 176.000 -0.201 0.000 0.910 260 Q CA 0.326 56.057 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.872 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.077 119.711 119.800 -0.276 0.000 2.309 261 Q HA 0.344 4.685 4.340 0.002 0.000 0.264 261 Q C -0.510 175.401 176.000 -0.149 0.000 1.008 261 Q CA -0.117 55.510 55.803 -0.292 0.000 0.853 261 Q CB 2.392 30.804 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.513 115.015 114.554 -0.086 0.000 2.940 262 T HA 0.431 4.783 4.350 0.002 0.000 0.288 262 T C -0.474 174.239 174.700 0.021 0.000 1.033 262 T CA -0.552 61.534 62.100 -0.024 0.000 1.033 262 T CB 0.891 69.750 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.785 122.219 120.400 0.057 0.000 2.496 263 D HA 0.598 5.239 4.640 0.002 0.000 0.283 263 D C 1.552 177.883 176.300 0.051 0.000 1.214 263 D CA -0.081 53.971 54.000 0.088 0.000 1.089 263 D CB -0.167 40.711 40.800 0.129 0.000 1.141 263 D HN 0.533 nan 8.370 nan 0.000 0.580 264 A N -0.403 122.441 122.820 0.040 0.000 1.832 264 A HA -0.127 4.194 4.320 0.002 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 18.117 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.356 119.050 120.400 0.010 0.000 2.442 265 K HA -0.014 4.307 4.320 0.002 0.000 0.199 265 K C 1.295 177.901 176.600 0.009 0.000 1.044 265 K CA 0.735 57.026 56.287 0.007 0.000 0.941 265 K CB -0.181 32.320 32.500 0.002 0.000 0.759 265 K HN 0.767 nan 8.250 nan 0.000 0.472 266 G N 1.712 110.520 108.800 0.015 0.000 2.339 266 G HA2 -0.279 3.683 3.960 0.002 0.000 0.209 266 G HA3 -0.279 3.683 3.960 0.002 0.000 0.209 266 G C -0.039 174.866 174.900 0.010 0.000 1.015 266 G CA -0.078 45.029 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.939 122.446 120.500 0.012 0.000 2.698 267 R HA 0.417 4.759 4.340 0.002 0.000 0.266 267 R C -2.271 174.035 176.300 0.010 0.000 1.026 267 R CA -0.386 55.719 56.100 0.009 0.000 1.102 267 R CB -0.111 30.195 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.790 176.501 177.300 -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 2.202 123.401 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.585 4.340 0.002 0.000 0.287 269 L C 1.358 178.181 176.870 -0.079 0.000 1.075 269 L CA 0.147 54.951 54.840 -0.060 0.000 0.839 269 L CB -0.234 41.757 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.643 124.013 120.400 -0.051 0.000 2.021 270 K HA 0.139 4.460 4.320 0.002 0.000 0.238 270 K C -0.524 176.071 176.600 -0.009 0.000 1.149 270 K CA -0.302 55.973 56.287 -0.019 0.000 1.105 270 K CB -0.045 32.465 32.500 0.017 0.000 1.246 270 K HN 0.348 nan 8.250 nan 0.000 0.307 271 V N 4.648 124.506 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.081 4.120 0.002 0.000 0.303 271 V C 0.807 176.900 176.094 -0.001 0.000 1.046 271 V CA 0.249 62.436 62.300 -0.187 0.000 1.126 271 V CB 0.158 31.681 31.823 -0.500 0.000 0.934 271 V HN 0.697 nan 8.190 nan 0.000 0.487 272 H N 3.250 122.197 119.070 -0.204 0.000 2.748 272 H HA 0.630 5.187 4.556 0.002 0.000 0.315 272 H C -0.318 174.987 175.328 -0.038 0.000 1.429 272 H CA -1.085 54.899 56.048 -0.106 0.000 1.444 272 H CB 1.898 31.606 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.264 119.840 119.914 0.317 0.000 2.815 276 V HA 0.909 5.030 4.120 0.002 0.000 0.314 276 V C 0.571 176.871 176.094 0.343 0.000 1.064 276 V CA 0.260 62.789 62.300 0.382 0.000 0.952 276 V CB 1.123 33.156 31.823 0.350 0.000 1.020 276 V HN 1.631 nan 8.190 nan 0.000 0.439 277 T N 0.093 114.862 114.554 0.358 0.000 2.855 277 T HA 0.176 4.528 4.350 0.002 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.428 62.693 62.100 0.276 0.000 1.104 277 T CB 0.583 69.540 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.337 120.108 120.400 0.076 0.000 2.360 278 K HA 0.209 4.530 4.320 0.002 0.000 0.196 278 K C -0.040 176.572 176.600 0.019 0.000 1.049 278 K CA 0.268 56.559 56.287 0.007 0.000 1.049 278 K CB 0.549 33.055 32.500 0.010 0.000 0.881 278 K HN 0.589 nan 8.250 nan 0.000 0.542 279 E N 1.546 121.752 120.200 0.010 0.000 2.281 279 E HA 0.232 4.583 4.350 0.002 0.000 0.266 279 E C -2.723 173.785 176.600 -0.153 0.000 0.893 279 E CA -2.156 54.193 56.400 -0.084 0.000 0.798 279 E CB 1.745 31.386 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.106 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.035 177.300 -0.347 0.000 1.218 280 P CA -0.339 62.627 63.100 -0.223 0.000 0.780 280 P CB 0.603 32.210 31.700 -0.156 0.000 0.901 281 C N 3.275 122.463 119.300 -0.186 0.000 2.648 281 C HA 0.060 4.522 4.460 0.002 0.000 0.406 281 C C 0.428 175.519 174.990 0.168 0.000 1.406 281 C CA -0.126 58.866 59.018 -0.043 0.000 1.610 281 C CB -2.285 25.411 27.740 -0.073 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.606 124.016 120.300 0.184 0.000 2.504 282 Y HA 0.255 4.806 4.550 0.002 0.000 0.351 282 Y C 0.609 176.547 175.900 0.063 0.000 0.988 282 Y CA -0.882 57.283 58.100 0.109 0.000 1.239 282 Y CB 0.016 38.511 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.174 126.479 121.223 0.137 0.000 2.559 283 L HA 0.011 4.352 4.340 0.002 0.000 0.274 283 L C -0.244 176.506 176.870 -0.200 0.000 1.205 283 L CA 0.931 55.622 54.840 -0.250 0.000 0.907 283 L CB 0.122 42.094 42.059 -0.144 0.000 1.153 283 L HN 0.743 nan 8.230 nan 0.000 0.490 284 Q N 3.483 123.095 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.644 4.340 0.002 0.000 0.275 284 Q C -0.215 175.703 176.000 -0.137 0.000 1.082 284 Q CA -0.828 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.544 30.240 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.829 119.330 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.062 4.350 0.002 0.000 0.246 285 E C 0.210 176.785 176.600 -0.042 0.000 1.165 285 E CA 0.794 57.171 56.400 -0.039 0.000 0.726 285 E CB -1.909 27.781 29.700 -0.018 0.000 1.271 285 E HN 0.785 nan 8.360 nan 0.000 0.397 286 A N 0.197 122.982 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.436 4.320 0.002 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.690 53.697 52.037 -0.049 0.000 0.671 286 A CB -0.183 18.778 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.048 122.770 122.820 -0.004 0.000 1.969 287 A HA -0.075 4.246 4.320 0.002 0.000 0.218 287 A C 2.221 179.839 177.584 0.056 0.000 1.169 287 A CA 2.037 54.088 52.037 0.023 0.000 0.635 287 A CB -1.223 17.787 19.000 0.018 0.000 0.810 287 A HN 0.809 nan 8.150 nan 0.000 0.445 288 T N -2.020 112.562 114.554 0.046 0.000 3.284 288 T HA 0.286 4.638 4.350 0.002 0.000 0.252 288 T C 0.411 175.154 174.700 0.072 0.000 1.144 288 T CA 0.135 62.271 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 3.192 123.806 120.570 0.073 0.000 2.313 289 I HA 0.221 4.392 4.170 0.002 0.000 0.286 289 I C -0.478 175.715 176.117 0.126 0.000 1.091 289 I CA -0.981 60.365 61.300 0.076 0.000 1.216 289 I CB 0.330 38.354 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.403 125.869 120.400 0.109 0.000 2.563 290 D HA -0.086 4.555 4.640 0.002 0.000 0.229 290 D C -0.526 175.865 176.300 0.152 0.000 1.159 290 D CA 0.953 55.011 54.000 0.096 0.000 0.869 290 D CB 0.395 41.202 40.800 0.011 0.000 1.203 290 D HN 0.370 nan 8.370 nan 0.000 0.478 291 Y N -1.632 118.678 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.079 4.550 0.002 0.000 0.343 291 Y C -0.081 175.833 175.900 0.024 0.000 0.973 291 Y CA -1.434 56.675 58.100 0.015 0.000 1.064 291 Y CB 0.126 38.590 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.929 110.680 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.643 3.960 0.002 0.000 0.264 301 G HA3 -0.318 3.643 3.960 0.002 0.000 0.264 301 G C 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.936 45.969 45.100 -0.113 0.000 0.642 301 G HN 0.682 nan 8.290 nan 0.000 0.536 305 I N 0.623 121.191 120.570 -0.003 0.000 2.932 305 I HA 0.301 4.472 4.170 0.002 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.060 62.355 61.300 -0.008 0.000 1.429 305 I CB 0.048 38.009 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.636 127.294 122.820 -0.270 0.000 2.872 306 A HA 0.444 4.765 4.320 0.002 0.000 0.305 306 A C -0.217 177.102 177.584 -0.442 0.000 1.171 306 A CA -0.405 51.170 52.037 -0.770 0.000 0.782 306 A CB 0.705 18.963 19.000 -1.237 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.476 116.070 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.059 4.470 0.002 0.000 0.298 307 S C 0.284 174.941 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.379 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.339 123.815 120.300 0.293 0.000 2.544 308 Y HA 0.178 4.729 4.550 0.002 0.000 0.286 308 Y C 1.794 177.904 175.900 0.349 0.000 1.141 308 Y CA 0.050 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.109 38.680 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.056 121.223 0.386 0.000 2.465 309 L HA -0.057 4.284 4.340 0.002 0.000 0.224 309 L C 0.336 177.186 176.870 -0.033 0.000 1.145 309 L CA 1.220 56.255 54.840 0.325 0.000 0.834 309 L CB -0.607 41.543 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.025 119.782 118.700 0.094 0.000 3.178 310 N HA 0.063 4.804 4.740 0.002 0.000 0.300 310 N C -0.658 174.893 175.510 0.068 0.000 1.242 310 N CA -0.006 53.062 53.050 0.031 0.000 1.192 310 N CB -0.204 38.369 38.487 0.144 0.000 1.463 310 N HN 0.145 nan 8.380 nan 0.000 0.539 311 F N -0.815 119.145 119.950 0.016 0.000 2.538 311 F HA 0.561 5.089 4.527 0.002 0.000 0.325 311 F C -0.513 175.271 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.994 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.217 125.533 121.223 0.155 0.000 2.309 312 L HA 0.464 4.805 4.340 0.002 0.000 0.282 312 L C -0.793 176.116 176.870 0.065 0.000 1.036 312 L CA -0.671 54.242 54.840 0.122 0.000 0.806 312 L CB 1.544 43.676 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.833 127.420 120.570 0.028 0.000 2.317 313 I HA 0.136 4.307 4.170 0.002 0.000 0.286 313 I C 0.710 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.239 61.014 61.300 -0.077 0.000 1.228 313 I CB 0.654 38.634 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.231 124.065 119.914 -0.134 0.000 3.596 314 V HA 0.479 4.600 4.120 0.002 0.000 0.288 314 V C 0.329 176.367 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.802 32.550 31.823 -0.124 0.000 1.243 314 V HN 0.790 nan 8.190 nan 0.000 0.433 315 N N 0.348 119.036 118.700 -0.020 0.000 2.444 315 N HA 0.543 5.285 4.740 0.002 0.000 0.271 315 N C 0.630 176.160 175.510 0.033 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.882 39.404 38.487 0.057 0.000 1.092 315 N HN 1.797 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 0.130 4.091 3.960 0.002 0.000 0.260 316 G HA3 0.130 4.091 3.960 0.002 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 1.262 nan 8.290 nan 0.000 0.507 317 G N -1.405 107.161 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.577 3.960 0.002 0.000 0.292 317 G HA3 0.616 4.577 3.960 0.002 0.000 0.292 317 G C -1.323 173.139 174.900 -0.729 0.000 1.507 317 G CA -0.611 43.902 45.100 -0.978 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.953 121.166 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.574 4.170 0.002 0.000 0.292 318 I C -0.797 175.181 176.117 -0.231 0.000 1.100 318 I CA -1.010 60.075 61.300 -0.360 0.000 1.043 318 I CB 2.306 40.122 38.000 -0.308 0.000 1.239 318 I HN 0.204 nan 8.210 nan 0.000 0.420 319 I N 6.791 127.294 120.570 -0.111 0.000 2.359 319 I HA 0.377 4.549 4.170 0.002 0.000 0.284 319 I C -0.548 175.597 176.117 0.046 0.000 1.018 319 I CA -0.498 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.167 39.167 38.000 -0.001 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.702 130.941 121.223 0.027 0.000 2.334 320 L HA 0.728 5.070 4.340 0.002 0.000 0.276 320 L C -2.412 174.465 176.870 0.012 0.000 1.014 320 L CA -1.714 53.163 54.840 0.063 0.000 0.815 320 L CB 2.175 44.238 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 -1.623 175.475 177.300 -0.336 0.000 1.227 321 P CA -0.293 62.669 63.100 -0.230 0.000 0.781 321 P CB 0.933 32.438 31.700 -0.325 0.000 0.906 322 Q N 2.861 122.440 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.507 4.340 0.002 0.000 0.250 322 Q C -0.107 175.774 176.000 -0.199 0.000 0.991 322 Q CA -0.516 55.162 55.803 -0.209 0.000 0.707 322 Q CB 0.813 29.513 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.159 120.516 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.672 4.550 0.002 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.692 58.803 58.100 0.019 0.000 1.283 323 Y CB 0.294 38.724 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.737 109.645 108.800 0.181 0.000 2.203 324 G HA2 -0.262 3.699 3.960 0.002 0.000 0.231 324 G HA3 -0.262 3.699 3.960 0.002 0.000 0.231 324 G C -0.520 174.467 174.900 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 -1.285 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.194 4.640 0.002 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.139 53.976 54.000 0.192 0.000 1.017 325 D CB 0.863 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.022 120.286 120.200 0.107 0.000 2.046 326 E HA -0.119 4.232 4.350 0.002 0.000 0.190 326 E C 0.465 177.097 176.600 0.053 0.000 0.982 326 E CA 0.759 57.198 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 0.735 119.482 118.700 0.077 0.000 2.484 327 N HA -0.035 4.707 4.740 0.002 0.000 0.245 327 N C 0.041 175.500 175.510 -0.084 0.000 1.184 327 N CA -0.307 52.753 53.050 0.017 0.000 0.884 327 N CB 0.250 38.767 38.487 0.050 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.589 120.977 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.545 4.640 0.002 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.241 55.193 54.000 -0.080 0.000 0.869 328 D CB 0.326 41.174 40.800 0.079 0.000 1.022 328 D HN 0.032 nan 8.370 nan 0.000 0.461 329 Q N -0.046 119.700 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.276 4.340 0.002 0.000 0.206 329 Q C 1.914 177.846 176.000 -0.114 0.000 0.980 329 Q CA 0.566 56.319 55.803 -0.084 0.000 0.869 329 Q CB -0.345 28.367 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.118 121.023 121.223 -0.137 0.000 2.093 330 L HA -0.011 4.330 4.340 0.002 0.000 0.208 330 L C 1.922 178.677 176.870 -0.192 0.000 1.085 330 L CA 1.943 56.703 54.840 -0.134 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 -0.237 122.376 122.820 -0.346 0.000 1.877 331 A HA -0.273 4.048 4.320 0.002 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.016 53.800 52.037 -0.422 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 -0.497 119.784 120.400 -0.199 0.000 2.147 332 K HA -0.221 4.101 4.320 0.002 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 0.340 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.161 4.340 0.002 0.000 0.198 333 Q C 2.015 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.266 57.027 55.803 -0.069 0.000 0.833 333 Q CB 0.047 28.747 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.180 119.931 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.171 4.340 0.002 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.270 58.035 55.803 -0.063 0.000 0.843 334 Q CB -0.423 28.281 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.157 118.698 119.914 -0.098 0.000 2.469 335 V HA -0.269 3.852 4.120 0.002 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.011 64.241 62.300 -0.116 0.000 1.066 335 V CB -0.746 30.921 31.823 -0.259 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.985 120.767 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 336 Q C 1.402 177.405 176.000 0.005 0.000 0.978 336 Q CA 1.398 57.200 55.803 -0.003 0.000 0.844 336 Q CB -0.381 28.344 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.444 177.777 177.300 0.055 0.000 1.157 340 P CA 1.617 64.739 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.000 0.000 0.787 341 D N -0.381 120.058 120.400 0.064 0.000 3.038 341 D HA 0.140 4.781 4.640 0.002 0.000 0.243 341 D C 0.248 176.602 176.300 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 0.061 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.508 342 R HA 0.176 4.517 4.340 0.002 0.000 0.283 342 R C -0.948 175.375 176.300 0.039 0.000 1.120 342 R CA -0.819 55.316 56.100 0.059 0.000 0.958 342 R CB 1.737 32.061 30.300 0.040 0.000 1.215 342 R HN 0.088 nan 8.270 nan 0.000 0.427 343 K N 2.980 123.428 120.400 0.080 0.000 2.416 343 K HA 0.142 4.463 4.320 0.002 0.000 0.283 343 K C -0.589 176.029 176.600 0.031 0.000 1.037 343 K CA -0.008 56.351 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.216 nan 8.250 nan 0.000 0.475 344 V N 5.464 125.390 119.914 0.020 0.000 2.427 344 V HA 0.280 4.401 4.120 0.002 0.000 0.286 344 V C -0.300 175.810 176.094 0.026 0.000 1.034 344 V CA -0.736 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.603 33.396 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.386 123.315 119.914 0.025 0.000 2.769 345 V HA 0.885 5.006 4.120 0.002 0.000 0.312 345 V C 0.440 176.548 176.094 0.024 0.000 1.061 345 V CA -0.402 61.939 62.300 0.069 0.000 0.931 345 V CB 2.080 34.005 31.823 0.170 0.000 1.010 345 V HN 0.961 nan 8.190 nan 0.000 0.433 346 G N 1.946 110.757 108.800 0.019 0.000 2.542 346 G HA2 0.710 4.671 3.960 0.002 0.000 0.311 346 G HA3 0.710 4.671 3.960 0.002 0.000 0.311 346 G C -1.470 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.529 44.569 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.718 121.621 119.914 -0.018 0.000 2.876 347 V HA 0.477 4.598 4.120 0.002 0.000 0.312 347 V C -0.124 175.948 176.094 -0.037 0.000 1.085 347 V CA -1.363 60.928 62.300 -0.016 0.000 0.945 347 V CB 2.135 33.952 31.823 -0.009 0.000 1.017 347 V HN 0.688 nan 8.190 nan 0.000 0.428 348 R N 2.015 122.507 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.419 4.340 0.002 0.000 0.174 348 R C 1.022 177.327 176.300 0.008 0.000 1.805 348 R CA 0.250 56.350 56.100 -0.000 0.000 1.368 348 R CB -0.947 29.372 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.737 111.805 114.554 -0.020 0.000 3.366 349 T HA 0.024 4.376 4.350 0.002 0.000 0.249 349 T C 1.166 175.936 174.700 0.115 0.000 1.028 349 T CA -0.219 61.890 62.100 0.016 0.000 0.938 349 T CB -0.042 68.816 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.923 121.195 120.200 0.121 0.000 2.107 350 E HA -0.118 4.233 4.350 0.002 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.725 57.174 56.400 0.082 0.000 0.809 350 E CB -0.272 29.481 29.700 0.089 0.000 0.756 350 E HN 0.502 nan 8.360 nan 0.000 0.459 351 E N 1.380 121.561 120.200 -0.032 0.000 2.265 351 E HA -0.143 4.209 4.350 0.002 0.000 0.196 351 E C 1.946 178.719 176.600 0.289 0.000 0.996 351 E CA 1.328 57.812 56.400 0.140 0.000 0.832 351 E CB -0.186 29.637 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.640 117.081 120.570 0.252 0.000 3.427 352 I HA 0.308 4.479 4.170 0.002 0.000 0.288 352 I C 1.877 178.277 176.117 0.472 0.000 1.249 352 I CA 0.675 62.288 61.300 0.521 0.000 1.421 352 I CB 0.101 38.299 38.000 0.330 0.000 1.086 352 I HN 0.033 nan 8.210 nan 0.000 0.448 353 A N 0.636 123.552 122.820 0.160 0.000 2.168 353 A HA -0.046 4.275 4.320 0.002 0.000 0.215 353 A C 1.628 179.235 177.584 0.038 0.000 1.152 353 A CA 0.827 52.889 52.037 0.042 0.000 0.716 353 A CB -0.879 18.023 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.545 119.863 120.300 0.180 0.000 2.546 354 Y HA 0.165 4.716 4.550 0.002 0.000 0.287 354 Y C 2.237 178.132 175.900 -0.009 0.000 1.158 354 Y CA 0.081 58.238 58.100 0.094 0.000 1.307 354 Y CB -0.443 38.099 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.251 107.625 108.800 0.126 0.000 3.126 355 G HA2 0.369 4.330 3.960 0.002 0.000 0.224 355 G HA3 0.369 4.330 3.960 0.002 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 -0.828 107.953 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.437 3.960 0.002 0.000 0.272 356 G HA3 0.476 4.437 3.960 0.002 0.000 0.272 356 G C 0.309 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.041 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 -0.347 108.476 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.444 3.960 0.002 0.000 0.468 357 G HA3 0.483 4.444 3.960 0.002 0.000 0.468 357 G C -0.861 174.280 174.900 0.402 0.000 1.523 357 G CA 0.117 45.332 45.100 0.191 0.000 0.972 357 G HN 0.944 nan 8.290 nan 0.000 0.667 358 N N -1.246 117.643 118.700 0.316 0.000 3.091 358 N HA 0.653 5.395 4.740 0.002 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 1.142 39.766 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.079 120.703 120.570 0.091 0.000 2.210 359 I HA -0.421 3.750 4.170 0.002 0.000 0.249 359 I C 1.882 178.060 176.117 0.100 0.000 1.047 359 I CA 1.768 63.084 61.300 0.026 0.000 1.323 359 I CB -0.410 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.223 119.326 119.070 0.054 0.000 2.333 360 H HA -0.081 4.476 4.556 0.002 0.000 0.302 360 H C 2.235 177.645 175.328 0.137 0.000 1.075 360 H CA 1.670 57.755 56.048 0.062 0.000 1.348 360 H CB -0.278 29.496 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.870 120.299 119.300 0.215 0.000 2.430 361 C HA 0.007 4.468 4.460 0.002 0.000 0.288 361 C C 2.199 177.441 174.990 0.421 0.000 1.448 361 C CA 0.972 60.195 59.018 0.342 0.000 1.784 361 C CB -1.500 26.564 27.740 0.540 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.306 119.369 120.570 0.176 0.000 4.081 362 I HA 0.247 4.418 4.170 0.002 0.000 0.333 362 I C 0.460 176.605 176.117 0.047 0.000 1.413 362 I CA 0.060 61.390 61.300 0.050 0.000 1.110 362 I CB -0.254 37.568 38.000 -0.296 0.000 1.082 362 I HN 0.222 nan 8.210 nan 0.000 0.402 363 T N -1.102 113.486 114.554 0.057 0.000 2.888 363 T HA 0.722 5.073 4.350 0.002 0.000 0.288 363 T C -0.732 174.033 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.269 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.619 121.535 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.619 4.340 0.002 0.000 0.236 364 Q C -1.509 174.702 176.000 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 2.702 122.661 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.723 4.340 0.002 0.000 0.248 365 Q C -1.064 175.025 176.000 0.148 0.000 0.915 365 Q CA -0.458 55.463 55.803 0.197 0.000 0.900 365 Q CB 1.673 30.476 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.234 123.016 119.800 -0.031 0.000 2.347 366 Q HA 0.404 4.746 4.340 0.002 0.000 0.262 366 Q C -2.340 173.516 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.435 55.803 -0.458 0.000 0.867 366 Q CB 1.521 29.997 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.707 176.554 177.300 -0.065 0.000 1.226 367 P CA 0.159 63.218 63.100 -0.070 0.000 0.765 367 P CB 0.827 32.518 31.700 -0.014 0.000 0.835 368 A N 3.341 126.140 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.639 4.320 0.002 0.000 0.251 368 A C 1.252 178.832 177.584 -0.005 0.000 1.113 368 A CA 0.931 52.955 52.037 -0.022 0.000 0.794 368 A CB -0.434 18.560 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.020 112.535 114.554 0.002 0.000 3.451 369 T HA 0.502 4.854 4.350 0.002 0.000 0.201 369 T C -0.090 174.615 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.986 68.868 0.023 0.000 1.251 369 T HN 1.358 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.341 4.340 0.002 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