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_D DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.014 120.338 120.400 -0.080 0.000 2.632 3 K HA 0.790 5.109 4.320 -0.001 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.891 55.337 56.287 -0.099 0.000 1.045 3 K CB 0.930 33.377 32.500 -0.089 0.000 1.400 3 K HN 0.180 nan 8.250 nan 0.000 0.522 4 R N 0.852 121.258 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.618 4.340 -0.001 0.000 0.303 4 R C -0.872 175.285 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.082 31.288 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.361 123.699 120.570 -0.386 0.000 2.556 5 I HA -0.011 4.158 4.170 -0.001 0.000 0.284 5 I C 0.764 176.730 176.117 -0.253 0.000 1.114 5 I CA 0.571 61.649 61.300 -0.370 0.000 1.418 5 I CB 0.486 38.101 38.000 -0.640 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.699 124.032 120.400 -0.112 0.000 2.521 6 K HA 0.307 4.627 4.320 -0.001 0.000 0.213 6 K C 0.325 176.938 176.600 0.022 0.000 1.223 6 K CA -0.170 56.097 56.287 -0.032 0.000 1.013 6 K CB 0.157 32.634 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.819 120.530 118.700 0.019 0.000 2.236 7 N HA 0.046 4.785 4.740 -0.001 0.000 0.196 7 N C -0.435 175.107 175.510 0.053 0.000 1.114 7 N CA 0.692 53.762 53.050 0.034 0.000 0.859 7 N CB 1.257 39.754 38.487 0.017 0.000 0.982 7 N HN 0.428 nan 8.380 nan 0.000 0.493 8 T N -3.691 110.917 114.554 0.090 0.000 2.841 8 T HA 0.359 4.709 4.350 -0.001 0.000 0.296 8 T C -0.401 174.393 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.591 71.514 68.868 0.090 0.000 1.253 8 T HN -0.221 nan 8.240 nan 0.000 0.511 9 T N 0.639 115.196 114.554 0.005 0.000 2.918 9 T HA 0.541 4.891 4.350 -0.001 0.000 0.286 9 T C -1.906 172.606 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.827 62.100 -0.214 0.000 1.031 9 T CB 1.032 69.638 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.150 nan 4.420 nan 0.000 0.218 10 P C 1.375 178.600 177.300 -0.126 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 -0.042 120.253 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 11 K C 2.017 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.720 57.953 56.287 -0.090 0.000 0.929 11 K CB -0.233 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 0.244 120.021 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.224 4.340 -0.001 0.000 0.198 12 Q C 1.413 177.454 176.000 0.069 0.000 0.969 12 Q CA 1.602 57.410 55.803 0.008 0.000 0.838 12 Q CB 0.002 28.740 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.029 120.442 120.400 0.118 0.000 2.371 13 D HA 0.051 4.690 4.640 -0.001 0.000 0.221 13 D C 0.452 176.992 176.300 0.400 0.000 0.986 13 D CA 1.016 55.174 54.000 0.263 0.000 0.899 13 D CB -0.004 40.969 40.800 0.289 0.000 0.902 13 D HN 0.423 nan 8.370 nan 0.000 0.530 14 G N -0.065 108.884 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.271 14 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.271 14 G C -0.306 174.619 174.900 0.041 0.000 1.099 14 G CA -0.404 44.763 45.100 0.113 0.000 0.919 14 G HN 0.199 nan 8.290 nan 0.000 0.496 15 F N -0.665 119.273 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.440 4.527 -0.001 0.000 0.324 15 F C 0.686 176.466 175.800 -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 40.988 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.417 109.001 108.800 -0.360 0.000 2.353 19 G HA2 0.071 4.031 3.960 -0.001 0.000 0.239 19 G HA3 0.071 4.031 3.960 -0.001 0.000 0.239 19 G C 0.770 175.192 174.900 -0.797 0.000 1.295 19 G CA 0.375 44.957 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.271 121.133 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 20 E C 1.912 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.889 58.168 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.007 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.663 120.672 119.950 0.098 0.000 2.325 21 F HA 0.174 4.701 4.527 -0.001 0.000 0.299 21 F C 0.896 176.736 175.800 0.067 0.000 1.090 21 F CA 0.035 58.087 58.000 0.086 0.000 1.392 21 F CB -0.848 38.261 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.960 122.228 120.200 0.114 0.000 2.468 22 E HA -0.092 4.257 4.350 -0.001 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.167 56.318 56.400 0.142 0.000 1.016 22 E CB 0.340 30.056 29.700 0.028 0.000 0.980 22 E HN 0.204 nan 8.360 nan 0.000 0.467 23 K N 1.530 121.976 120.400 0.076 0.000 2.448 23 K HA -0.081 4.238 4.320 -0.001 0.000 0.278 23 K C -0.472 176.141 176.600 0.023 0.000 1.009 23 K CA 0.383 56.700 56.287 0.051 0.000 0.995 23 K CB 0.315 32.842 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.852 122.661 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.523 4.340 -0.001 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 1.744 30.478 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.121 121.494 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 25 K C 0.188 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.131 58.385 56.287 -0.055 0.000 0.945 25 K CB 0.406 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 4.714 4.340 -0.001 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.952 29.525 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.232 120.693 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 -0.001 0.000 0.292 27 I C -1.293 174.735 176.117 -0.148 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.497 39.505 38.000 0.013 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.648 124.913 121.300 -0.057 0.000 3.036 31 W HA 0.381 5.040 4.660 -0.001 0.000 0.337 31 W C -2.883 173.449 176.519 -0.312 0.000 1.055 31 W CA -1.315 55.877 57.345 -0.255 0.000 1.248 31 W CB 2.172 31.578 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.819 63.311 63.100 -1.014 0.000 0.768 32 P CB 0.890 31.344 31.700 -2.076 0.000 0.842 33 W N 4.148 125.342 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.745 4.660 -0.001 0.000 0.172 33 W C 0.034 176.647 176.519 0.158 0.000 1.081 33 W CA -0.251 57.104 57.345 0.017 0.000 1.641 33 W CB -0.709 28.814 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.337 123.267 120.500 -0.949 0.000 2.522 34 R HA 0.116 4.455 4.340 -0.001 0.000 0.284 34 R C 0.315 176.550 176.300 -0.109 0.000 1.032 34 R CA 0.480 56.138 56.100 -0.737 0.000 1.049 34 R CB 0.287 29.927 30.300 -1.100 0.000 0.956 34 R HN -0.146 nan 8.270 nan 0.000 0.422 35 N N 2.375 121.065 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 35 N C -0.046 175.478 175.510 0.025 0.000 1.073 35 N CA 0.981 54.065 53.050 0.057 0.000 0.911 35 N CB 0.010 38.544 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.454 119.932 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 36 D C 1.392 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.880 54.876 54.000 -0.006 0.000 0.851 36 D CB 0.085 40.886 40.800 0.001 0.000 0.943 36 D HN 0.430 nan 8.370 nan 0.000 0.488 37 N N -1.486 117.142 118.700 -0.121 0.000 2.474 37 N HA 0.002 4.742 4.740 -0.001 0.000 0.224 37 N C -0.589 174.687 175.510 -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 38.738 38.487 -0.482 0.000 1.381 37 N HN -0.002 nan 8.380 nan 0.000 0.458 38 W N 3.769 125.078 121.300 0.014 0.000 2.391 38 W HA 0.419 5.078 4.660 -0.001 0.000 0.311 38 W C 0.315 176.845 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.770 30.209 29.460 -0.034 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.023 123.669 120.500 0.244 0.000 2.707 39 R HA 0.301 4.640 4.340 -0.001 0.000 0.270 39 R C 0.126 176.511 176.300 0.141 0.000 1.083 39 R CA -0.717 55.468 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 1.356 122.639 121.223 0.100 0.000 3.795 40 L HA -0.231 4.109 4.340 -0.001 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 1.285 nan 8.230 nan 0.000 0.842 41 G N -0.320 108.543 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.268 41 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.268 41 G C 1.226 176.190 174.900 0.106 0.000 0.986 41 G CA 1.388 46.555 45.100 0.112 0.000 0.677 41 G HN 2.377 nan 8.290 nan 0.000 0.532 42 A N -2.573 120.312 122.820 0.107 0.000 3.383 42 A HA -0.260 4.059 4.320 -0.001 0.000 0.264 42 A C 2.004 179.536 177.584 -0.085 0.000 1.154 42 A CA 2.367 54.415 52.037 0.017 0.000 1.179 42 A CB -1.577 17.375 19.000 -0.080 0.000 1.133 42 A HN 0.917 nan 8.150 nan 0.000 0.933 43 K N -0.446 119.955 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 -0.001 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 -1.631 30.897 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 1.354 178.643 177.300 -0.018 0.000 1.162 44 P CA 1.881 65.003 63.100 0.037 0.000 0.879 44 P CB -0.110 31.654 31.700 0.108 0.000 0.786 45 A N -0.464 122.315 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 45 A C 2.264 179.618 177.584 -0.385 0.000 1.176 45 A CA 1.829 53.733 52.037 -0.221 0.000 0.631 45 A CB -1.432 17.226 19.000 -0.570 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.761 118.726 119.800 -0.522 0.000 2.050 46 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 46 Q C 2.256 178.042 176.000 -0.357 0.000 0.980 46 Q CA 1.876 57.226 55.803 -0.755 0.000 0.840 46 Q CB -0.201 28.192 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.181 120.504 120.400 -0.129 0.000 2.103 47 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.131 57.412 56.287 -0.010 0.000 0.930 47 K CB -0.108 32.405 32.500 0.022 0.000 0.716 47 K HN 0.191 nan 8.250 nan 0.000 0.444 48 A N 0.228 123.046 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 48 A C 1.819 179.406 177.584 0.004 0.000 1.169 48 A CA 1.059 53.107 52.037 0.019 0.000 0.635 48 A CB -0.549 18.478 19.000 0.045 0.000 0.810 48 A HN 0.322 nan 8.150 nan 0.000 0.445 49 F N -0.946 118.845 119.950 -0.266 0.000 2.234 49 F HA -0.013 4.513 4.527 -0.001 0.000 0.296 49 F C 1.969 177.714 175.800 -0.093 0.000 1.089 49 F CA 1.024 58.872 58.000 -0.253 0.000 1.343 49 F CB -0.434 38.264 39.000 -0.505 0.000 1.040 49 F HN 0.228 nan 8.300 nan 0.000 0.498 50 L N 0.510 121.808 121.223 0.125 0.000 2.013 50 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 50 L C 2.134 179.066 176.870 0.104 0.000 1.073 50 L CA 1.955 56.903 54.840 0.181 0.000 0.753 50 L CB -0.768 41.396 42.059 0.175 0.000 0.890 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 E N -1.189 119.046 120.200 0.058 0.000 2.007 51 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.481 57.903 56.400 0.037 0.000 0.811 51 E CB -0.763 28.951 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.098 121.000 119.914 -0.020 0.000 2.636 52 V HA -0.313 3.807 4.120 -0.001 0.000 0.258 52 V C 1.927 178.016 176.094 -0.007 0.000 1.092 52 V CA 2.102 64.374 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.165 0.000 0.685 52 V HN 0.374 nan 8.190 nan 0.000 0.481 53 A N -0.723 122.112 122.820 0.026 0.000 1.850 53 A HA -0.134 4.185 4.320 -0.001 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.250 53.322 52.037 0.059 0.000 0.609 53 A CB -0.711 18.358 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.105 120.342 120.200 0.062 0.000 2.219 54 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.031 57.464 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.210 124.076 122.820 0.076 0.000 1.873 55 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.235 53.348 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 3.995 4.170 -0.001 0.000 0.254 56 I C 2.365 178.599 176.117 0.195 0.000 1.156 56 I CA 1.442 62.884 61.300 0.237 0.000 1.433 56 I CB -1.895 36.171 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.716 117.469 115.700 0.089 0.000 2.390 57 S HA -0.268 4.202 4.470 -0.001 0.000 0.234 57 S C 1.673 176.267 174.600 -0.009 0.000 1.063 57 S CA 2.299 60.520 58.200 0.034 0.000 1.108 57 S CB -0.611 62.618 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N -0.000 120.110 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.334 4.350 -0.001 0.000 0.199 58 E C 0.884 177.126 176.600 -0.598 0.000 1.069 58 E CA 0.749 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 0.934 120.893 119.950 0.015 0.000 2.667 59 F HA 0.303 4.829 4.527 -0.001 0.000 0.288 59 F C 0.578 176.371 175.800 -0.011 0.000 1.086 59 F CA -0.143 57.860 58.000 0.004 0.000 1.297 59 F CB 0.641 39.641 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.613 119.666 120.200 0.130 0.000 2.432 60 E HA 0.292 4.642 4.350 -0.001 0.000 0.279 60 E C -3.073 173.505 176.600 -0.036 0.000 1.099 60 E CA -2.276 54.142 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 0.176 nan 4.420 nan 0.000 0.277 61 P C -0.506 176.698 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.606 63.100 -0.149 0.000 0.798 61 P CB 1.077 32.671 31.700 -0.178 0.000 0.979 62 V N 1.482 121.298 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 -0.001 0.000 0.302 62 V C 0.412 176.359 176.094 -0.245 0.000 1.038 62 V CA -0.393 61.805 62.300 -0.170 0.000 0.887 62 V CB 1.722 33.503 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.460 119.941 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.895 4.470 -0.001 0.000 0.280 63 S C -0.493 174.046 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.647 58.200 -0.436 0.000 1.138 63 S CB 0.408 62.840 63.200 -1.280 0.000 1.010 63 S HN 0.559 nan 8.310 nan 0.000 0.480 64 L N 4.546 125.755 121.223 -0.023 0.000 2.295 64 L HA 0.380 4.719 4.340 -0.001 0.000 0.288 64 L C -0.666 176.262 176.870 0.096 0.000 1.079 64 L CA -0.164 54.725 54.840 0.082 0.000 0.830 64 L CB -0.370 41.712 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.695 125.116 119.300 0.202 0.000 2.246 65 C HA 0.621 5.080 4.460 -0.001 0.000 0.329 65 C C 0.290 175.371 174.990 0.151 0.000 1.221 65 C CA -1.134 57.999 59.018 0.193 0.000 1.697 65 C CB -0.335 27.564 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.018 121.964 119.914 0.053 0.000 2.715 66 V HA 0.707 4.827 4.120 -0.001 0.000 0.310 66 V C -2.908 173.200 176.094 0.023 0.000 1.054 66 V CA -2.612 59.683 62.300 -0.009 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.554 nan 8.190 nan 0.000 0.437 67 P HA 0.213 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.764 62.274 63.100 -0.103 0.000 0.775 67 P CB 0.047 31.567 31.700 -0.300 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.102 178.358 177.300 -0.075 0.000 1.146 68 P CA 1.373 64.413 63.100 -0.100 0.000 0.813 68 P CB -0.144 31.475 31.700 -0.135 0.000 0.778 69 L N -1.993 119.165 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 69 L C 1.096 177.948 176.870 -0.029 0.000 1.106 69 L CA 1.173 55.965 54.840 -0.078 0.000 0.793 69 L CB -0.394 41.591 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.098 117.678 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.424 4.340 -0.001 0.000 0.270 70 Q C 0.585 176.477 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.692 55.803 -0.047 0.000 1.098 70 Q CB 0.184 28.952 28.738 0.049 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.068 121.238 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.473 4.550 -0.001 0.000 0.288 71 Y C 1.604 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.696 59.652 58.100 -0.240 0.000 1.104 71 Y CB 0.461 38.822 38.460 -0.166 0.000 1.016 71 Y HN 0.156 nan 8.280 nan 0.000 0.497 72 E N 0.340 120.612 120.200 0.119 0.000 2.136 72 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 72 E C 2.041 178.585 176.600 -0.093 0.000 1.019 72 E CA 1.625 58.044 56.400 0.032 0.000 0.819 72 E CB -0.438 29.292 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.261 118.899 118.700 -0.103 0.000 2.039 73 N HA -0.191 4.549 4.740 -0.001 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.253 54.245 53.050 -0.096 0.000 0.847 73 N CB -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.145 nan 8.380 nan 0.000 0.422 74 A N 1.151 123.707 122.820 -0.440 0.000 1.978 74 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 74 A C 2.081 179.407 177.584 -0.431 0.000 1.170 74 A CA 1.049 52.692 52.037 -0.657 0.000 0.636 74 A CB -0.649 17.582 19.000 -1.281 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.774 120.191 121.223 -0.430 0.000 2.156 75 L HA 0.142 4.482 4.340 -0.001 0.000 0.208 75 L C 2.481 179.251 176.870 -0.167 0.000 1.095 75 L CA 1.888 56.535 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 -0.658 122.084 122.820 -0.129 0.000 2.016 76 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 76 A C 2.363 179.924 177.584 -0.040 0.000 1.162 76 A CA 1.080 53.079 52.037 -0.063 0.000 0.662 76 A CB -0.371 18.605 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.989 119.485 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 -0.001 0.000 0.208 77 R C 1.616 177.919 176.300 0.005 0.000 1.035 77 R CA 0.995 57.100 56.100 0.008 0.000 1.004 77 R CB -0.092 30.249 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.002 119.894 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.038 4.120 -0.001 0.000 0.255 78 V C 1.786 177.866 176.094 -0.023 0.000 1.088 78 V CA 1.464 63.748 62.300 -0.026 0.000 1.109 78 V CB 0.298 32.081 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.665 115.015 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.388 4.470 -0.001 0.000 0.223 79 S C 1.931 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.587 58.774 58.200 -0.022 0.000 0.937 79 S CB -0.048 63.134 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.060 121.256 120.200 -0.006 0.000 2.409 80 E HA -0.040 4.310 4.350 -0.001 0.000 0.198 80 E C 0.486 177.091 176.600 0.008 0.000 1.024 80 E CA 0.629 57.031 56.400 0.004 0.000 0.861 80 E CB 0.050 29.756 29.700 0.010 0.000 0.788 80 E HN 0.437 nan 8.360 nan 0.000 0.521 81 L N -0.220 121.009 121.223 0.010 0.000 2.984 81 L HA 0.344 4.683 4.340 -0.001 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.227 55.075 54.840 0.014 0.000 1.054 81 L CB 0.426 42.501 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.056 108.745 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.229 82 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.250 45.348 45.100 -0.004 0.000 0.640 82 G HN 0.539 nan 8.290 nan 0.000 0.510 83 S N -0.394 115.320 115.700 0.024 0.000 3.551 83 S HA -0.167 4.302 4.470 -0.001 0.000 0.547 83 S C 0.611 175.262 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.218 61.985 63.200 0.004 0.000 0.922 83 S HN 1.847 nan 8.310 nan 0.000 0.818 84 H N 3.905 122.953 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.965 4.556 -0.001 0.000 0.312 84 H C 1.460 176.762 175.328 -0.043 0.000 1.314 84 H CA 1.756 57.780 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.669 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.945 119.447 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.878 4.740 -0.001 0.000 0.264 85 N C -0.895 174.501 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.803 53.050 -0.354 0.000 0.889 85 N CB 0.179 38.348 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.644 122.145 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 86 I C 0.119 176.176 176.117 -0.100 0.000 0.994 86 I CA -0.970 60.273 61.300 -0.096 0.000 1.191 86 I CB 1.085 39.056 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 5.050 4.340 -0.001 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.791 55.247 56.100 -0.105 0.000 0.882 87 R CB 1.561 31.802 30.300 -0.099 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.414 125.912 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.380 4.170 -0.001 0.000 0.288 88 I C 0.115 176.232 176.117 -0.001 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.195 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 3.128 123.755 120.570 0.096 0.000 2.437 89 I HA 0.545 4.714 4.170 -0.001 0.000 0.298 89 I C 0.170 176.448 176.117 0.269 0.000 0.984 89 I CA -0.571 60.856 61.300 0.210 0.000 1.214 89 I CB 1.188 39.307 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.361 118.406 118.700 0.113 0.000 2.636 93 N HA 0.414 5.153 4.740 -0.001 0.000 0.261 93 N C -0.485 175.287 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.981 39.633 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.663 119.960 120.400 0.371 0.000 2.234 94 D HA 0.035 4.674 4.640 -0.001 0.000 0.205 94 D C -0.609 175.848 176.300 0.262 0.000 0.962 94 D CA 1.427 55.621 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.025 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.684 118.972 120.400 0.428 0.000 2.663 95 D HA 0.312 4.951 4.640 -0.001 0.000 0.233 95 D C -1.416 175.162 176.300 0.464 0.000 1.240 95 D CA -0.598 53.714 54.000 0.520 0.000 0.774 95 D CB 1.590 42.973 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.217 125.112 122.820 0.125 0.000 2.805 96 A HA 0.399 4.719 4.320 -0.001 0.000 0.301 96 A C -0.678 176.601 177.584 -0.508 0.000 1.557 96 A CA -0.174 51.782 52.037 -0.134 0.000 1.254 96 A CB -0.668 18.117 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.330 123.871 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 -0.001 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.026 29.779 29.460 0.576 0.000 1.618 97 W HN 0.627 nan 8.180 nan 0.000 0.497 98 I N 1.459 122.197 120.570 0.279 0.000 2.462 98 I HA -0.347 3.822 4.170 -0.001 0.000 0.259 98 I C 2.569 178.781 176.117 0.157 0.000 1.156 98 I CA 1.931 63.343 61.300 0.187 0.000 1.417 98 I CB -0.083 38.045 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.561 121.182 120.500 0.201 0.000 2.096 99 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 99 R C 1.786 178.154 176.300 0.114 0.000 1.127 99 R CA 2.120 58.286 56.100 0.109 0.000 0.968 99 R CB -0.308 30.032 30.300 0.067 0.000 0.861 99 R HN 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.712 119.811 120.400 0.205 0.000 2.355 100 D HA -0.086 4.553 4.640 -0.001 0.000 0.233 100 D C 2.083 178.349 176.300 -0.058 0.000 0.997 100 D CA 1.378 55.468 54.000 0.150 0.000 0.920 100 D CB -0.684 40.355 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.853 120.937 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.661 4.460 -0.001 0.000 0.279 101 C C 1.836 176.710 174.990 -0.193 0.000 1.305 101 C CA -0.116 58.571 59.018 -0.551 0.000 1.757 101 C CB -1.504 25.701 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.233 110.972 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.331 3.960 -0.001 0.000 0.249 102 G HA3 0.372 4.331 3.960 -0.001 0.000 0.249 102 G C -2.192 172.623 174.900 -0.142 0.000 1.236 102 G CA -0.148 44.893 45.100 -0.099 0.000 0.880 102 G HN 0.562 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 -0.196 62.607 63.100 -0.496 0.000 0.806 103 P CB 1.416 32.618 31.700 -0.831 0.000 0.984 104 T N 3.776 118.129 114.554 -0.334 0.000 3.029 104 T HA 0.344 4.693 4.350 -0.001 0.000 0.346 104 T C 0.309 174.929 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.927 68.088 68.868 0.246 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.244 122.217 119.950 0.039 0.000 2.633 105 F HA 0.326 4.852 4.527 -0.001 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.320 57.711 58.000 0.051 0.000 1.378 105 F CB 0.248 39.290 39.000 0.070 0.000 1.116 105 F HN 0.267 nan 8.300 nan 0.000 0.615 106 L N 0.480 121.907 121.223 0.341 0.000 2.389 106 L HA 0.856 5.195 4.340 -0.001 0.000 0.249 106 L C -1.086 176.013 176.870 0.382 0.000 1.083 106 L CA -1.199 53.829 54.840 0.314 0.000 0.876 106 L CB 2.204 44.445 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.249 120.371 119.914 0.347 0.000 3.077 107 V HA 0.341 4.460 4.120 -0.001 0.000 0.299 107 V C -1.140 174.817 176.094 -0.230 0.000 1.276 107 V CA -0.489 61.894 62.300 0.139 0.000 0.993 107 V CB 2.278 34.138 31.823 0.061 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.023 120.345 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.854 4.740 -0.001 0.000 0.196 108 N C 0.081 175.379 175.510 -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 -1.337 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.302 120.576 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 -0.001 0.000 0.225 109 D C -0.232 176.009 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.182 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.581 nan 8.370 nan 0.000 0.426 110 K N -1.108 119.223 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.735 4.320 -0.001 0.000 0.205 110 K C 1.342 177.915 176.600 -0.046 0.000 1.168 110 K CA 0.252 56.492 56.287 -0.078 0.000 1.043 110 K CB 1.713 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.046 109.822 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.208 111 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.208 111 G C -0.432 174.483 174.900 0.026 0.000 1.032 111 G CA -0.312 44.786 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.877 121.296 120.400 0.031 0.000 2.443 112 D HA 0.453 5.092 4.640 -0.001 0.000 0.239 112 D C 0.088 176.516 176.300 0.213 0.000 1.136 112 D CA 0.294 54.373 54.000 0.131 0.000 0.879 112 D CB 1.876 42.798 40.800 0.203 0.000 1.195 112 D HN 0.438 nan 8.370 nan 0.000 0.443 113 L N 2.145 123.524 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 -0.001 0.000 0.278 113 L C -0.217 176.837 176.870 0.307 0.000 0.996 113 L CA -0.396 54.618 54.840 0.289 0.000 0.831 113 L CB 1.193 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 3.236 123.952 120.500 0.359 0.000 3.067 114 R HA 1.024 5.363 4.340 -0.001 0.000 0.222 114 R C -1.253 175.134 176.300 0.144 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.643 31.794 30.300 -0.248 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 4.779 4.320 -0.001 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 1.262 120.996 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 -0.001 0.000 0.291 116 V C -1.362 174.242 176.094 -0.816 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.278 32.600 31.823 -0.836 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.968 126.986 120.400 -0.638 0.000 2.317 117 D HA 0.365 5.004 4.640 -0.001 0.000 0.234 117 D C -0.388 175.628 176.300 -0.473 0.000 1.112 117 D CA -0.043 53.666 54.000 -0.486 0.000 0.840 117 D CB 0.648 41.278 40.800 -0.284 0.000 1.078 117 D HN 0.544 nan 8.370 nan 0.000 0.486 118 W N 1.941 123.191 121.300 -0.083 0.000 2.166 118 W HA 0.371 5.030 4.660 -0.001 0.000 0.364 118 W C 0.822 177.360 176.519 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 0.143 nan 8.180 nan 0.000 0.666 119 E N 0.990 121.394 120.200 0.339 0.000 2.249 119 E HA 0.243 4.592 4.350 -0.001 0.000 0.280 119 E C -1.547 175.165 176.600 0.187 0.000 1.016 119 E CA -0.777 55.749 56.400 0.211 0.000 0.830 119 E CB 1.504 31.300 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.279 123.207 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 -0.001 0.000 0.336 120 F C 0.257 175.787 175.800 -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 4.094 121.933 118.700 -1.436 0.000 2.365 121 N HA 0.424 5.163 4.740 -0.001 0.000 0.257 121 N C -0.109 174.042 175.510 -2.266 0.000 1.287 121 N CA -0.030 51.793 53.050 -2.044 0.000 0.882 121 N CB 0.951 38.732 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 4.139 4.320 -0.001 0.000 0.280 122 A C 0.254 177.250 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.413 52.037 -1.752 0.000 0.759 122 A CB -2.524 16.023 19.000 -0.755 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.335 117.507 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.625 4.660 -0.001 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.339 58.388 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.290 107.272 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 -0.001 0.000 0.198 124 G HA3 0.279 4.239 3.960 -0.001 0.000 0.198 124 G C 0.922 175.611 174.900 -0.350 0.000 1.242 124 G CA 1.292 46.201 45.100 -0.318 0.000 0.878 124 G HN 1.834 nan 8.290 nan 0.000 0.493 125 G N -0.258 108.235 108.800 -0.510 0.000 2.464 125 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.216 125 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.216 125 G C 0.800 175.708 174.900 0.014 0.000 1.186 125 G CA 0.257 45.027 45.100 -0.550 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.847 122.223 121.223 0.255 0.000 2.552 126 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 126 L C 2.795 179.719 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.245 0.000 0.858 126 L CB 0.061 42.257 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.396 118.544 119.914 0.043 0.000 2.575 127 V HA -0.051 4.068 4.120 -0.001 0.000 0.242 127 V C 0.928 177.023 176.094 0.001 0.000 1.045 127 V CA 2.001 64.313 62.300 0.019 0.000 1.065 127 V CB 0.533 32.369 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.774 119.603 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.885 4.640 -0.001 0.000 0.282 128 D C 0.666 176.907 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.060 0.000 0.820 128 D CB 0.180 40.941 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.559 109.299 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.174 3.960 -0.001 0.000 0.238 129 G HA3 0.214 4.174 3.960 -0.001 0.000 0.238 129 G C 0.956 175.819 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.662 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.434 121.584 121.223 -0.122 0.000 2.027 130 L HA 0.127 4.467 4.340 -0.001 0.000 0.206 130 L C 0.875 177.746 176.870 0.002 0.000 1.074 130 L CA 1.421 56.176 54.840 -0.140 0.000 0.745 130 L CB -1.020 40.878 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.903 114.539 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.984 4.550 -0.001 0.000 0.340 131 Y C 0.590 176.746 175.900 0.426 0.000 1.058 131 Y CA -2.315 55.948 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.589 38.460 0.250 0.000 1.295 131 Y HN -0.131 nan 8.280 nan 0.000 0.487 132 F N 2.697 122.940 119.950 0.488 0.000 2.135 132 F HA 0.410 4.937 4.527 -0.001 0.000 0.280 132 F C -1.787 174.157 175.800 0.240 0.000 1.109 132 F CA -0.627 57.593 58.000 0.367 0.000 1.163 132 F CB -1.060 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.897 176.301 177.300 -0.170 0.000 1.236 133 P CA 0.332 63.038 63.100 -0.657 0.000 0.811 133 P CB -0.640 30.826 31.700 -0.390 0.000 0.840 134 W N 4.403 125.646 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.876 4.660 -0.001 0.000 0.391 134 W C 0.738 177.329 176.519 0.120 0.000 0.962 134 W CA -0.450 56.978 57.345 0.138 0.000 1.900 134 W CB -0.650 28.928 29.460 0.196 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.368 120.727 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.428 4.640 -0.001 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.081 55.065 54.000 -0.028 0.000 0.842 135 D CB -0.429 40.261 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.571 120.415 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 136 Q C 1.547 177.619 176.000 0.120 0.000 0.964 136 Q CA 0.876 56.725 55.803 0.076 0.000 0.855 136 Q CB -0.128 28.649 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.569 121.093 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 -0.001 0.000 0.201 137 D C 1.493 177.855 176.300 0.102 0.000 0.972 137 D CA 1.124 55.217 54.000 0.155 0.000 0.835 137 D CB -0.015 40.926 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.196 123.174 122.820 0.264 0.000 2.248 138 A HA -0.035 4.285 4.320 -0.001 0.000 0.210 138 A C 2.131 179.769 177.584 0.089 0.000 1.174 138 A CA 0.582 52.751 52.037 0.221 0.000 0.750 138 A CB -0.454 18.737 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.483 119.775 121.223 0.058 0.000 2.357 139 L HA -0.021 4.318 4.340 -0.001 0.000 0.211 139 L C 2.289 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.124 54.840 0.012 0.000 0.830 139 L CB -0.112 41.954 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.607 120.510 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.701 4.120 -0.001 0.000 0.253 140 V C 2.768 178.796 176.094 -0.111 0.000 1.067 140 V CA 2.185 64.458 62.300 -0.046 0.000 1.047 140 V CB -1.272 30.533 31.823 -0.029 0.000 0.649 140 V HN 0.529 nan 8.190 nan 0.000 0.447 141 A N 0.078 122.821 122.820 -0.127 0.000 1.883 141 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 141 A C 2.330 179.792 177.584 -0.204 0.000 1.186 141 A CA 2.353 54.274 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.333 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.096 120.511 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 142 R C 2.078 178.306 176.300 -0.121 0.000 1.134 142 R CA 2.077 58.100 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.546 119.794 120.400 -0.101 0.000 2.032 143 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 143 K C 1.952 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.631 57.869 56.287 -0.081 0.000 0.927 143 K CB -0.463 32.007 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.687 120.477 119.914 -0.207 0.000 2.626 144 V HA -0.215 3.905 4.120 -0.001 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 31.161 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 -0.220 0.000 2.456 145 C HA 0.028 4.487 4.460 -0.001 0.000 0.279 145 C C 2.512 177.468 174.990 -0.058 0.000 1.427 145 C CA 0.453 59.394 59.018 -0.128 0.000 1.778 145 C CB -0.973 26.669 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.224 121.387 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 146 E C 1.810 178.419 176.600 0.014 0.000 0.979 146 E CA 0.943 57.327 56.400 -0.026 0.000 0.807 146 E CB -0.321 29.360 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.147 119.445 120.570 0.036 0.000 3.680 147 I HA 0.096 4.265 4.170 -0.001 0.000 0.306 147 I C 1.240 177.446 176.117 0.148 0.000 1.260 147 I CA 0.745 62.102 61.300 0.094 0.000 1.201 147 I CB 0.207 38.292 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.709 121.985 120.200 0.127 0.000 2.572 148 E HA 0.249 4.599 4.350 -0.001 0.000 0.220 148 E C 1.175 177.845 176.600 0.117 0.000 0.945 148 E CA 0.520 57.025 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.023 109.868 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.292 149 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.292 149 G C -0.328 174.606 174.900 0.057 0.000 1.079 149 G CA 0.530 45.660 45.100 0.051 0.000 1.026 149 G HN 0.616 nan 8.290 nan 0.000 0.506 150 V N 0.065 120.007 119.914 0.047 0.000 2.569 150 V HA 0.594 4.714 4.120 -0.001 0.000 0.301 150 V C -0.096 175.981 176.094 -0.027 0.000 1.044 150 V CA -0.966 61.364 62.300 0.050 0.000 0.874 150 V CB 1.581 33.490 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.891 124.248 120.400 -0.071 0.000 2.352 151 D HA 0.502 5.141 4.640 -0.001 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 41.866 40.800 -0.223 0.000 1.146 151 D HN 1.014 nan 8.370 nan 0.000 0.471 152 S N -1.156 114.347 115.700 -0.328 0.000 2.570 152 S HA 0.566 5.036 4.470 -0.001 0.000 0.270 152 S C -1.558 172.769 174.600 -0.454 0.000 1.149 152 S CA -0.979 57.024 58.200 -0.327 0.000 0.837 152 S CB 0.737 63.787 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.487 120.621 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.265 4.550 -0.001 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 39.966 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.988 122.300 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.593 4.320 -0.001 0.000 0.267 154 K C -0.545 175.935 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.479 32.914 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.896 116.257 114.554 -0.322 0.000 3.455 155 T HA 0.168 4.518 4.350 -0.001 0.000 0.286 155 T C 0.235 174.970 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.197 68.495 68.868 -0.294 0.000 1.112 155 T HN 0.495 nan 8.240 nan 0.000 0.779 156 K N 2.483 122.924 120.400 0.068 0.000 2.451 156 K HA -0.006 4.313 4.320 -0.001 0.000 0.280 156 K C 0.175 176.880 176.600 0.175 0.000 1.020 156 K CA 0.179 56.529 56.287 0.104 0.000 1.008 156 K CB 0.099 32.643 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.616 122.111 120.400 0.157 0.000 3.046 157 D HA -0.264 4.375 4.640 -0.001 0.000 0.210 157 D C -0.688 175.778 176.300 0.278 0.000 1.124 157 D CA 1.149 55.244 54.000 0.159 0.000 0.986 157 D CB -1.156 39.691 40.800 0.079 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.622 121.673 119.950 0.169 0.000 2.308 158 F HA 0.409 4.935 4.527 -0.001 0.000 0.370 158 F C -0.155 175.736 175.800 0.153 0.000 1.100 158 F CA -0.896 57.215 58.000 0.184 0.000 1.108 158 F CB 1.121 40.245 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.832 128.647 119.914 -0.165 0.000 2.353 159 V HA 0.531 4.651 4.120 -0.001 0.000 0.264 159 V C -1.424 174.546 176.094 -0.206 0.000 1.049 159 V CA -0.178 62.061 62.300 -0.103 0.000 0.896 159 V CB 0.639 32.362 31.823 -0.168 0.000 1.025 159 V HN 0.674 nan 8.190 nan 0.000 0.475 160 L N 6.751 127.968 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.076 4.340 -0.001 0.000 0.262 160 L C -0.733 176.036 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.374 44.215 42.059 -0.364 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.579 122.674 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.735 4.350 -0.001 0.000 0.271 161 E C 0.510 176.998 176.600 -0.187 0.000 0.923 161 E CA -0.265 56.104 56.400 -0.052 0.000 0.790 161 E CB 1.465 31.265 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.957 111.715 108.800 -0.069 0.000 2.599 162 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.219 162 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.219 162 G C 1.076 175.861 174.900 -0.191 0.000 1.193 162 G CA 0.839 45.891 45.100 -0.080 0.000 0.778 162 G HN 0.627 nan 8.290 nan 0.000 0.589 163 G N -0.009 108.681 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 -0.001 0.000 0.236 163 G HA3 0.284 4.244 3.960 -0.001 0.000 0.236 163 G C 1.113 175.673 174.900 -0.568 0.000 1.324 163 G CA 1.002 45.945 45.100 -0.261 0.000 1.404 163 G HN 0.880 nan 8.290 nan 0.000 0.542 164 S N -0.813 114.523 115.700 -0.607 0.000 2.780 164 S HA 0.415 4.885 4.470 -0.001 0.000 0.248 164 S C 0.307 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 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 -1.353 119.007 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.811 4.170 -0.001 0.000 0.293 165 I C -1.575 174.410 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.621 39.490 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.580 123.667 119.070 0.028 0.000 2.529 166 H HA 0.771 5.326 4.556 -0.001 0.000 0.348 166 H C -0.989 174.442 175.328 0.173 0.000 1.079 166 H CA -0.600 55.517 56.048 0.115 0.000 1.198 166 H CB 2.817 32.663 29.762 0.140 0.000 1.521 166 H HN 0.515 nan 8.280 nan 0.000 0.514 167 V N 3.327 123.396 119.914 0.257 0.000 2.914 167 V HA 0.238 4.357 4.120 -0.001 0.000 0.314 167 V C -0.110 175.875 176.094 -0.182 0.000 1.084 167 V CA -0.945 61.376 62.300 0.034 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 1.452 121.539 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.958 4.640 -0.001 0.000 0.243 168 D C 1.151 177.302 176.300 -0.248 0.000 1.019 168 D CA 0.090 53.767 54.000 -0.540 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 2.127 110.887 108.800 -0.066 0.000 2.816 169 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.229 169 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.229 169 G C 0.592 175.457 174.900 -0.058 0.000 1.158 169 G CA 1.362 46.444 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.921 121.076 120.200 -0.074 0.000 2.242 170 E HA 0.396 4.745 4.350 -0.001 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.496 55.867 56.400 -0.062 0.000 0.841 170 E CB 0.688 30.364 29.700 -0.039 0.000 1.109 170 E HN 0.277 nan 8.360 nan 0.000 0.394 171 G N 2.836 111.609 108.800 -0.045 0.000 1.967 171 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.249 171 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.976 46.057 45.100 -0.032 0.000 0.856 171 G HN 0.457 nan 8.290 nan 0.000 0.422 172 T N -1.588 112.928 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.852 4.350 -0.001 0.000 0.321 172 T C -0.937 173.743 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.594 62.100 -0.032 0.000 1.050 172 T CB 2.534 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.450 nan 8.240 nan 0.000 0.469 173 V N 3.470 123.410 119.914 0.044 0.000 3.078 173 V HA 0.699 4.819 4.120 -0.001 0.000 0.311 173 V C -1.645 174.517 176.094 0.113 0.000 1.138 173 V CA -1.066 61.278 62.300 0.073 0.000 1.007 173 V CB 2.081 33.897 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.207 127.526 121.223 0.160 0.000 2.313 174 L HA 0.572 4.912 4.340 -0.001 0.000 0.273 174 L C -0.250 176.585 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.089 0.000 0.871 174 L CB 1.464 43.625 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.000 119.769 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.757 4.120 -0.001 0.000 0.317 175 V C 0.077 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.502 61.608 62.300 -0.317 0.000 1.008 175 V CB 1.854 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.312 116.802 114.554 -0.108 0.000 2.963 176 T HA 0.351 4.701 4.350 -0.001 0.000 0.343 176 T C 0.172 174.949 174.700 0.129 0.000 1.146 176 T CA -0.343 61.759 62.100 0.003 0.000 1.016 176 T CB -0.198 68.671 68.868 0.001 0.000 1.046 176 T HN 1.120 nan 8.240 nan 0.000 0.496 180 L N 1.601 122.895 121.223 0.118 0.000 2.261 180 L HA -0.069 4.270 4.340 -0.001 0.000 0.216 180 L C 1.779 178.711 176.870 0.103 0.000 1.114 180 L CA 1.314 56.212 54.840 0.096 0.000 0.777 180 L CB -0.536 41.615 42.059 0.153 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.013 119.287 121.223 0.127 0.000 2.590 181 L HA 0.135 4.474 4.340 -0.001 0.000 0.227 181 L C 1.304 178.200 176.870 0.043 0.000 1.099 181 L CA 0.271 55.144 54.840 0.056 0.000 0.872 181 L CB -0.628 41.438 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.555 121.618 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.502 4.556 -0.001 0.000 0.326 182 H C -1.428 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.350 55.688 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.833 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.767 178.142 177.300 0.124 0.000 1.147 183 P CA 1.260 64.390 63.100 0.050 0.000 0.790 183 P CB 0.108 31.796 31.700 -0.021 0.000 0.780 184 S N -1.111 114.753 115.700 0.274 0.000 2.768 184 S HA 0.296 4.765 4.470 -0.001 0.000 0.246 184 S C 0.534 175.110 174.600 -0.039 0.000 1.006 184 S CA -0.498 57.745 58.200 0.072 0.000 1.075 184 S CB -0.652 62.545 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.494 121.983 120.500 -0.018 0.000 3.190 185 R HA 0.247 4.586 4.340 -0.001 0.000 0.244 185 R C -1.084 175.141 176.300 -0.125 0.000 1.788 185 R CA 0.017 56.055 56.100 -0.103 0.000 1.160 185 R CB -1.041 29.199 30.300 -0.101 0.000 1.494 185 R HN 0.468 nan 8.270 nan 0.000 0.499 186 N N 2.916 121.549 118.700 -0.111 0.000 2.771 186 N HA -0.127 4.613 4.740 -0.001 0.000 0.249 186 N C -2.150 173.270 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.381 53.050 -0.171 0.000 0.688 186 N CB -0.019 38.229 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.061 nan 4.420 nan 0.000 0.255 187 P C -0.001 177.325 177.300 0.043 0.000 1.357 187 P CA 1.002 64.105 63.100 0.005 0.000 0.839 187 P CB -0.243 31.480 31.700 0.038 0.000 1.356 188 H N -3.232 115.839 119.070 0.001 0.000 2.893 188 H HA 0.412 4.968 4.556 -0.001 0.000 0.270 188 H C 0.092 175.440 175.328 0.034 0.000 1.095 188 H CA -0.557 55.502 56.048 0.018 0.000 1.186 188 H CB -0.166 29.610 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.854 123.793 121.223 -0.474 0.000 2.329 189 L HA 0.391 4.731 4.340 -0.001 0.000 0.279 189 L C 0.328 177.129 176.870 -0.115 0.000 1.014 189 L CA -0.598 54.066 54.840 -0.293 0.000 0.814 189 L CB 1.842 43.683 42.059 -0.363 0.000 1.257 189 L HN 0.519 nan 8.230 nan 0.000 0.424 190 T N -0.741 113.789 114.554 -0.040 0.000 2.874 190 T HA 0.226 4.576 4.350 -0.001 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.562 61.521 62.100 -0.029 0.000 1.015 190 T CB 0.740 69.600 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.157 120.521 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.180 4.320 -0.001 0.000 0.203 191 K C 1.721 178.324 176.600 0.006 0.000 1.046 191 K CA 1.216 57.443 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.330 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.092 121.300 120.200 0.013 0.000 2.033 192 E HA -0.149 4.200 4.350 -0.001 0.000 0.189 192 E C 1.592 178.253 176.600 0.100 0.000 0.979 192 E CA 0.955 57.388 56.400 0.054 0.000 0.802 192 E CB -0.422 29.294 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.613 122.067 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 -0.001 0.000 0.193 193 D C 2.253 178.666 176.300 0.188 0.000 0.994 193 D CA 0.885 54.956 54.000 0.118 0.000 0.828 193 D CB -0.531 40.327 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.118 121.829 120.570 0.236 0.000 2.194 194 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.296 62.819 61.300 0.372 0.000 1.355 194 I CB -0.319 37.901 38.000 0.365 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.780 121.168 120.200 0.313 0.000 2.077 195 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 195 E C 1.758 178.447 176.600 0.149 0.000 0.989 195 E CA 1.386 57.950 56.400 0.274 0.000 0.800 195 E CB -0.162 29.734 29.700 0.327 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.989 121.464 120.400 0.125 0.000 2.104 196 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.143 55.179 54.000 0.060 0.000 0.830 196 D CB -0.140 40.695 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.912 121.340 120.400 0.047 0.000 1.991 197 K HA -0.056 4.263 4.320 -0.001 0.000 0.212 197 K C 2.306 178.927 176.600 0.036 0.000 1.049 197 K CA 0.638 56.926 56.287 0.002 0.000 0.932 197 K CB -0.735 31.654 32.500 -0.185 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.534 121.777 121.223 0.034 0.000 2.189 198 L HA -0.253 4.086 4.340 -0.001 0.000 0.214 198 L C 2.031 178.925 176.870 0.039 0.000 1.097 198 L CA 1.454 56.323 54.840 0.049 0.000 0.764 198 L CB -0.241 41.819 42.059 0.001 0.000 0.900 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 K N -0.803 119.600 120.400 0.006 0.000 2.243 199 K HA -0.060 4.260 4.320 -0.001 0.000 0.201 199 K C 1.329 177.875 176.600 -0.091 0.000 1.051 199 K CA 0.803 57.077 56.287 -0.023 0.000 0.970 199 K CB 0.069 32.563 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.225 120.060 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.580 4.640 -0.001 0.000 0.206 200 D C 1.159 177.138 176.300 -0.535 0.000 0.963 200 D CA 1.075 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.167 40.589 40.800 -0.630 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.338 119.902 120.300 -0.101 0.000 2.449 201 Y HA 0.165 4.714 4.550 -0.001 0.000 0.254 201 Y C 1.592 177.460 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.163 0.000 1.272 201 Y CB 0.508 38.865 38.460 -0.172 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.084 120.205 121.223 0.110 0.000 2.685 202 L HA 0.210 4.550 4.340 -0.001 0.000 0.235 202 L C 0.465 177.352 176.870 0.027 0.000 1.070 202 L CA 0.183 55.081 54.840 0.097 0.000 0.888 202 L CB -0.335 41.791 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.998 117.695 118.700 -0.011 0.000 2.816 203 N HA -0.173 4.566 4.740 -0.001 0.000 0.247 203 N C -0.583 174.917 175.510 -0.016 0.000 1.100 203 N CA 0.107 53.143 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.237 120.531 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.770 4.460 -0.001 0.000 0.323 204 C C 2.158 177.148 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.046 27.781 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.671 120.586 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 -0.001 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.182 63.489 62.300 0.013 0.000 1.168 205 V CB -1.010 30.818 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.118 120.303 120.400 0.035 0.000 2.525 206 K HA 0.626 4.945 4.320 -0.001 0.000 0.254 206 K C -1.966 174.667 176.600 0.055 0.000 0.934 206 K CA -0.605 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.065 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.947 125.907 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 -0.001 0.000 0.291 207 V C -1.483 174.599 176.094 -0.018 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.251 32.998 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.737 128.955 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.807 4.340 -0.001 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 0.203 0.000 0.817 208 L CB 0.935 43.149 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.512 125.974 121.300 0.271 0.000 2.289 209 W HA 0.506 5.165 4.660 -0.001 0.000 0.342 209 W C -0.066 176.101 176.519 -0.588 0.000 0.958 209 W CA -0.629 56.688 57.345 -0.048 0.000 1.492 209 W CB 0.681 30.127 29.460 -0.022 0.000 1.336 209 W HN 0.181 nan 8.180 nan 0.000 0.371 210 V N 3.024 122.692 119.914 -0.410 0.000 3.237 210 V HA -0.024 4.095 4.120 -0.001 0.000 0.305 210 V C 1.115 176.996 176.094 -0.356 0.000 1.096 210 V CA 0.159 62.063 62.300 -0.659 0.000 1.130 210 V CB 1.547 33.225 31.823 -0.241 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.867 121.076 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.666 4.320 -0.001 0.000 0.203 211 K C -0.708 175.841 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 32.725 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.939 118.420 120.400 -0.069 0.000 2.683 212 D HA 0.384 5.024 4.640 -0.001 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.885 42.658 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.439 108.332 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 -0.001 0.000 0.289 213 G HA3 0.529 4.489 3.960 -0.001 0.000 0.289 213 G C 0.090 174.949 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.056 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.565 117.942 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.567 4.170 -0.001 0.000 0.325 214 I C -0.631 175.418 176.117 -0.113 0.000 1.403 214 I CA -0.136 61.098 61.300 -0.109 0.000 1.169 214 I CB 0.416 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 2.107 122.426 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.855 4.640 -0.001 0.000 0.347 215 D C -1.694 174.489 176.300 -0.196 0.000 1.305 215 D CA -1.151 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.027 41.689 40.800 -0.230 0.000 1.081 215 D HN 0.124 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 -0.561 0.000 1.160 216 P CA 1.652 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.139 117.116 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.828 4.550 -0.001 0.000 0.248 217 Y C 1.889 177.689 175.900 -0.167 0.000 1.161 217 Y CA -0.545 57.503 58.100 -0.087 0.000 1.203 217 Y CB -0.040 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.352 120.477 120.200 -0.126 0.000 2.118 218 E HA -0.064 4.286 4.350 -0.001 0.000 0.203 218 E C 1.792 178.133 176.600 -0.433 0.000 0.958 218 E CA 1.206 57.437 56.400 -0.281 0.000 0.957 218 E CB 0.101 29.590 29.700 -0.352 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.845 113.351 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 -0.001 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.626 62.209 62.100 -0.862 0.000 1.085 219 T CB -0.180 67.966 68.868 -1.204 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.076 119.571 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.622 4.740 -0.001 0.000 0.248 220 N C 0.612 176.062 175.510 -0.100 0.000 1.110 220 N CA 0.982 53.922 53.050 -0.185 0.000 0.699 220 N CB -1.829 36.504 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.248 108.960 108.800 -0.146 0.000 2.368 221 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.290 221 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.290 221 G C -0.118 174.801 174.900 0.031 0.000 1.098 221 G CA 0.288 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.296 117.715 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 -0.001 0.000 0.370 222 H C 1.639 176.927 175.328 -0.067 0.000 1.172 222 H CA 0.032 56.032 56.048 -0.079 0.000 1.426 222 H CB 1.433 31.144 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.285 121.875 120.570 0.034 0.000 3.226 223 I HA -0.152 4.017 4.170 -0.001 0.000 0.277 223 I C 1.283 177.450 176.117 0.083 0.000 1.243 223 I CA 0.437 61.753 61.300 0.027 0.000 1.459 223 I CB 0.002 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 -0.542 119.884 120.400 0.043 0.000 2.355 224 D HA -0.126 4.513 4.640 -0.001 0.000 0.253 224 D C 0.615 176.984 176.300 0.114 0.000 1.187 224 D CA 0.531 54.625 54.000 0.157 0.000 0.900 224 D CB -0.051 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.212 119.218 120.400 0.051 0.000 2.457 225 D HA -0.002 4.637 4.640 -0.001 0.000 0.254 225 D C 2.048 178.324 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.964 41.718 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.263 117.643 119.914 -0.013 0.000 2.922 226 V HA 0.722 4.842 4.120 -0.001 0.000 0.242 226 V C 0.760 176.872 176.094 0.030 0.000 1.094 226 V CA 0.720 63.018 62.300 -0.003 0.000 1.106 226 V CB 0.146 31.965 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.861 121.972 122.820 0.022 0.000 2.557 227 A HA 0.894 5.213 4.320 -0.001 0.000 0.292 227 A C -0.667 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.255 20.229 19.000 -0.044 0.000 1.285 227 A HN 1.834 nan 8.150 nan 0.000 0.433 228 C N -3.142 116.009 119.300 -0.248 0.000 3.167 228 C HA 0.711 5.170 4.460 -0.001 0.000 0.348 228 C C -1.675 173.132 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.493 0.000 1.204 228 C CB -0.172 26.974 27.740 -0.990 0.000 1.467 228 C HN 1.015 nan 8.230 nan 0.000 0.446 229 F N 2.344 122.220 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.042 4.527 -0.001 0.000 0.363 229 F C 1.545 177.471 175.800 0.211 0.000 1.122 229 F CA -0.692 57.350 58.000 0.070 0.000 1.129 229 F CB 1.248 40.362 39.000 0.190 0.000 1.173 229 F HN 0.640 nan 8.300 nan 0.000 0.489 230 I N 0.483 121.178 120.570 0.208 0.000 3.419 230 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 230 I C 0.495 176.505 176.117 -0.177 0.000 1.268 230 I CA 0.297 61.701 61.300 0.172 0.000 1.414 230 I CB 0.058 37.896 38.000 -0.271 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.709 122.077 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.602 4.340 -0.001 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 -0.589 0.000 0.916 231 R CB 1.407 31.430 30.300 -0.461 0.000 1.259 231 R HN -0.258 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.716 64.834 63.100 0.031 0.000 0.973 232 P CB 0.443 32.159 31.700 0.027 0.000 0.990 233 G N 3.478 112.409 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.200 233 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.200 233 G C -0.196 174.766 174.900 0.105 0.000 1.106 233 G CA -0.464 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.762 120.972 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 -0.001 0.000 0.277 234 E C 0.222 176.706 176.600 -0.193 0.000 1.018 234 E CA -0.112 56.205 56.400 -0.138 0.000 0.840 234 E CB 2.615 32.164 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.466 118.252 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.055 4.120 -0.001 0.000 0.311 235 V C -0.689 175.220 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.528 33.033 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.382 122.327 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.290 4.320 -0.001 0.000 0.317 236 A C -0.499 177.064 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.872 52.037 -0.036 0.000 0.866 236 A CB 1.526 20.615 19.000 0.148 0.000 1.329 236 A HN 2.294 nan 8.150 nan 0.000 0.477 237 C N 0.770 120.104 119.300 0.057 0.000 3.259 237 C HA 0.423 4.882 4.460 -0.001 0.000 0.431 237 C C -0.899 174.209 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 0.000 1.175 237 C CB -0.554 27.168 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.719 123.413 120.570 0.208 0.000 2.754 238 I HA 0.541 4.710 4.170 -0.001 0.000 0.285 238 I C -0.758 175.585 176.117 0.376 0.000 1.166 238 I CA 0.183 61.639 61.300 0.261 0.000 1.417 238 I CB 0.633 38.749 38.000 0.194 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.736 124.164 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.982 4.550 -0.001 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 0.242 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.488 117.858 114.554 -0.306 0.000 2.906 240 T HA 0.337 4.686 4.350 -0.001 0.000 0.295 240 T C -0.347 174.203 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.422 70.279 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.849 121.194 120.400 -0.092 0.000 2.389 241 D HA 0.071 4.711 4.640 -0.001 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 41.194 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.885 122.223 120.400 -0.102 0.000 2.356 242 D HA -0.031 4.608 4.640 -0.001 0.000 0.272 242 D C 0.780 176.864 176.300 -0.360 0.000 1.337 242 D CA 0.222 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.574 41.333 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.180 122.228 120.400 -0.586 0.000 2.589 243 K HA -0.048 4.272 4.320 -0.001 0.000 0.192 243 K C 0.516 176.876 176.600 -0.401 0.000 1.029 243 K CA 0.513 56.244 56.287 -0.925 0.000 1.031 243 K CB 0.564 32.658 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.196 119.882 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.371 4.350 -0.001 0.000 0.216 244 E C -0.738 175.849 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.089 0.000 1.037 244 E CB 0.181 29.838 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.754 121.769 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.706 4.556 -0.001 0.000 0.322 245 H C -1.382 173.884 175.328 -0.104 0.000 1.082 245 H CA -1.811 54.185 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.302 177.280 177.300 -0.537 0.000 1.146 246 P CA 1.317 64.007 63.100 -0.684 0.000 0.820 246 P CB 0.121 31.278 31.700 -0.906 0.000 0.778 247 F N -3.378 116.374 119.950 -0.331 0.000 2.695 247 F HA 0.163 4.690 4.527 -0.001 0.000 0.303 247 F C 2.280 178.123 175.800 0.070 0.000 1.091 247 F CA -1.408 56.554 58.000 -0.062 0.000 1.300 247 F CB -1.476 37.539 39.000 0.024 0.000 1.071 247 F HN -0.186 nan 8.300 nan 0.000 0.578 248 Y N 1.952 122.328 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.158 4.550 -0.001 0.000 0.250 248 Y C 2.415 178.343 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.460 58.100 0.077 0.000 1.079 248 Y CB -0.769 37.706 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.438 119.208 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.075 4.340 -0.001 0.000 0.206 249 Q C 1.977 177.879 176.000 -0.163 0.000 0.987 249 Q CA 2.205 57.816 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.460 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.788 120.962 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 250 E C 1.832 178.436 176.600 0.007 0.000 0.989 250 E CA 1.283 57.680 56.400 -0.006 0.000 0.800 250 E CB -0.291 29.427 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.221 124.054 122.820 0.023 0.000 1.877 251 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.742 53.827 52.037 0.080 0.000 0.620 251 A CB -0.425 18.642 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.450 119.907 120.400 -0.071 0.000 2.057 252 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 252 K C 2.177 178.836 176.600 0.100 0.000 1.050 252 K CA 1.094 57.381 56.287 0.000 0.000 0.935 252 K CB -0.320 31.977 32.500 -0.339 0.000 0.715 252 K HN 0.364 nan 8.250 nan 0.000 0.439 253 A N 0.958 123.786 122.820 0.013 0.000 1.978 253 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.170 253 A CA 2.020 54.092 52.037 0.059 0.000 0.636 253 A CB -0.632 18.373 19.000 0.008 0.000 0.810 253 A HN 0.489 nan 8.150 nan 0.000 0.448 254 A N -1.825 121.081 122.820 0.142 0.000 1.874 254 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 254 A C 2.118 179.862 177.584 0.266 0.000 1.189 254 A CA 1.422 53.564 52.037 0.176 0.000 0.615 254 A CB -0.778 18.293 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.574 121.966 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 255 Y C 1.911 177.871 175.900 0.100 0.000 1.155 255 Y CA 1.956 60.136 58.100 0.133 0.000 1.164 255 Y CB -0.204 38.375 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.752 119.888 120.400 0.399 0.000 2.144 256 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 256 D C 2.073 178.497 176.300 0.206 0.000 0.984 256 D CA 1.481 55.643 54.000 0.270 0.000 0.834 256 D CB -0.759 40.158 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.272 121.273 119.950 0.086 0.000 2.113 257 F HA -0.161 4.366 4.527 -0.001 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 -0.228 38.804 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.763 122.016 121.223 0.050 0.000 1.970 258 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 258 L C 2.956 179.697 176.870 -0.215 0.000 1.071 258 L CA 2.346 57.106 54.840 -0.133 0.000 0.751 258 L CB -1.536 40.448 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.567 114.038 115.700 -0.158 0.000 2.402 259 S HA -0.236 4.233 4.470 -0.001 0.000 0.233 259 S C 1.661 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.040 59.175 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.746 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.537 120.267 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.628 4.340 -0.001 0.000 0.201 260 Q C -0.069 175.810 176.000 -0.201 0.000 0.910 260 Q CA 0.326 56.057 55.803 -0.120 0.000 0.946 260 Q CB 0.185 28.873 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.074 119.708 119.800 -0.276 0.000 2.309 261 Q HA 0.345 4.684 4.340 -0.001 0.000 0.264 261 Q C -0.513 175.398 176.000 -0.149 0.000 1.008 261 Q CA -0.118 55.510 55.803 -0.293 0.000 0.853 261 Q CB 2.394 30.807 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.512 115.014 114.554 -0.086 0.000 2.940 262 T HA 0.432 4.781 4.350 -0.001 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.551 61.535 62.100 -0.024 0.000 1.033 262 T CB 0.891 69.750 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.782 122.216 120.400 0.057 0.000 2.496 263 D HA 0.598 5.237 4.640 -0.001 0.000 0.283 263 D C 1.552 177.882 176.300 0.051 0.000 1.214 263 D CA -0.082 53.971 54.000 0.088 0.000 1.089 263 D CB -0.166 40.711 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.404 122.440 122.820 0.040 0.000 1.832 264 A HA -0.127 4.192 4.320 -0.001 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 -0.887 18.118 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.357 119.049 120.400 0.010 0.000 2.442 265 K HA -0.013 4.306 4.320 -0.001 0.000 0.199 265 K C 1.295 177.901 176.600 0.009 0.000 1.044 265 K CA 0.734 57.026 56.287 0.007 0.000 0.941 265 K CB -0.180 32.321 32.500 0.002 0.000 0.759 265 K HN 0.767 nan 8.250 nan 0.000 0.472 266 G N 1.713 110.521 108.800 0.015 0.000 2.339 266 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.209 266 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.209 266 G C -0.039 174.867 174.900 0.010 0.000 1.015 266 G CA -0.078 45.029 45.100 0.011 0.000 0.635 266 G HN 0.396 nan 8.290 nan 0.000 0.499 267 R N 1.939 122.447 120.500 0.012 0.000 2.698 267 R HA 0.418 4.757 4.340 -0.001 0.000 0.266 267 R C -2.271 174.035 176.300 0.010 0.000 1.026 267 R CA -0.388 55.718 56.100 0.009 0.000 1.102 267 R CB -0.111 30.195 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.790 176.501 177.300 -0.015 0.000 1.244 268 P CA -0.531 62.560 63.100 -0.015 0.000 0.801 268 P CB 0.657 32.345 31.700 -0.021 0.000 1.006 269 L N 2.206 123.405 121.223 -0.040 0.000 2.282 269 L HA 0.243 4.583 4.340 -0.001 0.000 0.287 269 L C 1.359 178.182 176.870 -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 3.644 124.014 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.458 4.320 -0.001 0.000 0.238 270 K C -0.523 176.071 176.600 -0.009 0.000 1.149 270 K CA -0.302 55.974 56.287 -0.019 0.000 1.105 270 K CB -0.047 32.463 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.644 124.502 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.078 4.120 -0.001 0.000 0.303 271 V C 0.807 176.900 176.094 -0.001 0.000 1.046 271 V CA 0.251 62.438 62.300 -0.187 0.000 1.126 271 V CB 0.157 31.680 31.823 -0.500 0.000 0.934 271 V HN 0.696 nan 8.190 nan 0.000 0.487 272 H N 3.249 122.196 119.070 -0.204 0.000 2.748 272 H HA 0.631 5.186 4.556 -0.001 0.000 0.315 272 H C -0.320 174.986 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.903 31.611 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.266 119.838 119.914 0.317 0.000 2.815 276 V HA 0.909 5.028 4.120 -0.001 0.000 0.314 276 V C 0.572 176.871 176.094 0.342 0.000 1.064 276 V CA 0.259 62.789 62.300 0.383 0.000 0.952 276 V CB 1.123 33.156 31.823 0.350 0.000 1.020 276 V HN 1.631 nan 8.190 nan 0.000 0.439 277 T N 0.093 114.862 114.554 0.358 0.000 2.855 277 T HA 0.176 4.525 4.350 -0.001 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.429 62.694 62.100 0.275 0.000 1.104 277 T CB 0.582 69.538 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.337 120.108 120.400 0.076 0.000 2.355 278 K HA 0.209 4.528 4.320 -0.001 0.000 0.198 278 K C -0.041 176.570 176.600 0.019 0.000 1.039 278 K CA 0.266 56.557 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.541 121.747 120.200 0.010 0.000 2.281 279 E HA 0.232 4.581 4.350 -0.001 0.000 0.266 279 E C -2.724 173.784 176.600 -0.153 0.000 0.893 279 E CA -2.155 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.747 31.389 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.034 177.300 -0.347 0.000 1.218 280 P CA -0.341 62.625 63.100 -0.223 0.000 0.780 280 P CB 0.603 32.210 31.700 -0.156 0.000 0.901 281 C N 3.274 122.463 119.300 -0.186 0.000 2.648 281 C HA 0.060 4.520 4.460 -0.001 0.000 0.406 281 C C 0.428 175.519 174.990 0.168 0.000 1.406 281 C CA -0.128 58.864 59.018 -0.043 0.000 1.610 281 C CB -2.286 25.410 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 0.254 4.804 4.550 -0.001 0.000 0.351 282 Y C 0.610 176.548 175.900 0.063 0.000 0.988 282 Y CA -0.880 57.285 58.100 0.109 0.000 1.239 282 Y CB 0.013 38.509 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.172 126.477 121.223 0.137 0.000 2.559 283 L HA 0.012 4.351 4.340 -0.001 0.000 0.274 283 L C -0.245 176.505 176.870 -0.200 0.000 1.205 283 L CA 0.929 55.619 54.840 -0.250 0.000 0.907 283 L CB 0.124 42.097 42.059 -0.144 0.000 1.153 283 L HN 0.742 nan 8.230 nan 0.000 0.490 284 Q N 3.484 123.097 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 -0.001 0.000 0.275 284 Q C -0.216 175.702 176.000 -0.137 0.000 1.082 284 Q CA -0.827 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.546 30.242 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.828 119.331 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.060 4.350 -0.001 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 -1.910 27.779 29.700 -0.018 0.000 1.271 285 E HN 0.786 nan 8.360 nan 0.000 0.397 286 A N 0.198 122.983 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.434 4.320 -0.001 0.000 0.219 286 A C 2.453 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.691 53.699 52.037 -0.049 0.000 0.671 286 A CB -0.184 18.778 19.000 -0.064 0.000 0.794 286 A HN 0.541 nan 8.150 nan 0.000 0.459 287 A N -0.045 122.772 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 287 A C 2.223 179.840 177.584 0.056 0.000 1.169 287 A CA 2.041 54.091 52.037 0.023 0.000 0.635 287 A CB -1.227 17.784 19.000 0.018 0.000 0.810 287 A HN 0.810 nan 8.150 nan 0.000 0.445 288 T N -2.017 112.565 114.554 0.046 0.000 3.284 288 T HA 0.285 4.634 4.350 -0.001 0.000 0.252 288 T C 0.413 175.156 174.700 0.072 0.000 1.144 288 T CA 0.137 62.273 62.100 0.061 0.000 1.021 288 T CB -0.689 68.212 68.868 0.056 0.000 0.984 288 T HN 0.307 nan 8.240 nan 0.000 0.545 289 I N 3.195 123.809 120.570 0.073 0.000 2.313 289 I HA 0.221 4.390 4.170 -0.001 0.000 0.286 289 I C -0.476 175.717 176.117 0.126 0.000 1.091 289 I CA -0.980 60.366 61.300 0.076 0.000 1.216 289 I CB 0.324 38.349 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.399 125.864 120.400 0.109 0.000 2.563 290 D HA -0.086 4.553 4.640 -0.001 0.000 0.229 290 D C -0.525 175.866 176.300 0.152 0.000 1.159 290 D CA 0.952 55.010 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 0.371 nan 8.370 nan 0.000 0.478 291 Y N -1.634 118.675 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 -0.001 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 1.932 110.683 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 301 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 301 G C 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.936 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.681 nan 8.290 nan 0.000 0.536 305 I N 0.624 121.193 120.570 -0.003 0.000 2.932 305 I HA 0.301 4.471 4.170 -0.001 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.057 62.352 61.300 -0.008 0.000 1.429 305 I CB 0.050 38.012 38.000 -0.065 0.000 1.339 305 I HN 1.188 nan 8.210 nan 0.000 0.589 306 A N 4.637 127.295 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.764 4.320 -0.001 0.000 0.305 306 A C -0.218 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.707 18.965 19.000 -1.237 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.480 116.074 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.057 4.470 -0.001 0.000 0.298 307 S C 0.283 174.940 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.379 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.483 nan 8.310 nan 0.000 0.489 308 Y N 3.341 123.817 120.300 0.293 0.000 2.544 308 Y HA 0.179 4.728 4.550 -0.001 0.000 0.286 308 Y C 1.794 177.904 175.900 0.350 0.000 1.141 308 Y CA 0.049 58.306 58.100 0.260 0.000 1.299 308 Y CB 0.110 38.680 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.057 121.223 0.386 0.000 2.465 309 L HA -0.057 4.283 4.340 -0.001 0.000 0.224 309 L C 0.336 177.186 176.870 -0.033 0.000 1.145 309 L CA 1.218 56.253 54.840 0.326 0.000 0.834 309 L CB -0.606 41.544 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.027 119.783 118.700 0.094 0.000 3.254 310 N HA 0.063 4.802 4.740 -0.001 0.000 0.308 310 N C -0.657 174.894 175.510 0.068 0.000 1.281 310 N CA -0.006 53.063 53.050 0.030 0.000 1.212 310 N CB -0.205 38.368 38.487 0.144 0.000 1.478 310 N HN 0.145 nan 8.380 nan 0.000 0.548 311 F N -0.818 119.141 119.950 0.016 0.000 2.538 311 F HA 0.561 5.087 4.527 -0.001 0.000 0.325 311 F C -0.513 175.271 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.009 39.994 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.215 125.531 121.223 0.155 0.000 2.309 312 L HA 0.464 4.803 4.340 -0.001 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 1.545 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 6.832 127.419 120.570 0.028 0.000 2.317 313 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 313 I C 0.710 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.652 38.633 38.000 -0.032 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.233 124.067 119.914 -0.134 0.000 3.596 314 V HA 0.480 4.600 4.120 -0.001 0.000 0.288 314 V C 0.328 176.366 176.094 -0.093 0.000 1.021 314 V CA -0.709 61.535 62.300 -0.094 0.000 1.020 314 V CB 0.805 32.553 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.345 119.033 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.283 4.740 -0.001 0.000 0.271 315 N C 0.630 176.160 175.510 0.033 0.000 1.069 315 N CA 0.092 53.155 53.050 0.022 0.000 0.965 315 N CB 0.883 39.405 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 0.023 0.000 2.198 316 G HA2 0.129 4.089 3.960 -0.001 0.000 0.260 316 G HA3 0.129 4.089 3.960 -0.001 0.000 0.260 316 G C 0.213 175.099 174.900 -0.023 0.000 1.025 316 G CA 0.071 45.217 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.404 107.161 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.575 3.960 -0.001 0.000 0.292 317 G HA3 0.616 4.575 3.960 -0.001 0.000 0.292 317 G C -1.323 173.140 174.900 -0.729 0.000 1.507 317 G CA -0.612 43.901 45.100 -0.979 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.956 121.168 120.570 -0.596 0.000 2.619 318 I HA 0.402 4.572 4.170 -0.001 0.000 0.292 318 I C -0.797 175.181 176.117 -0.231 0.000 1.100 318 I CA -1.009 60.075 61.300 -0.359 0.000 1.043 318 I CB 2.306 40.121 38.000 -0.307 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.793 127.296 120.570 -0.111 0.000 2.359 319 I HA 0.377 4.547 4.170 -0.001 0.000 0.284 319 I C -0.547 175.598 176.117 0.046 0.000 1.018 319 I CA -0.497 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.168 39.167 38.000 -0.000 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.703 130.942 121.223 0.027 0.000 2.334 320 L HA 0.729 5.068 4.340 -0.001 0.000 0.276 320 L C -2.412 174.466 176.870 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 -0.335 0.000 1.227 321 P CA -0.293 62.669 63.100 -0.230 0.000 0.781 321 P CB 0.934 32.439 31.700 -0.325 0.000 0.906 322 Q N 2.856 122.436 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.505 4.340 -0.001 0.000 0.250 322 Q C -0.110 175.771 176.000 -0.198 0.000 0.991 322 Q CA -0.515 55.163 55.803 -0.208 0.000 0.707 322 Q CB 0.814 29.514 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.157 120.514 120.300 0.095 0.000 2.509 323 Y HA 0.122 4.671 4.550 -0.001 0.000 0.293 323 Y C 1.690 177.617 175.900 0.045 0.000 1.133 323 Y CA 0.690 58.801 58.100 0.019 0.000 1.283 323 Y CB 0.295 38.725 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.740 109.649 108.800 0.181 0.000 2.203 324 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.231 324 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.231 324 G C -0.519 174.468 174.900 0.146 0.000 1.058 324 G CA 0.066 45.247 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.284 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.192 4.640 -0.001 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.139 53.976 54.000 0.192 0.000 1.017 325 D CB 0.861 41.854 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.023 120.287 120.200 0.106 0.000 2.046 326 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 326 E C 0.467 177.099 176.600 0.053 0.000 0.982 326 E CA 0.759 57.197 56.400 0.064 0.000 0.800 326 E CB 0.012 29.739 29.700 0.045 0.000 0.756 326 E HN 0.440 nan 8.360 nan 0.000 0.449 327 N N 0.734 119.480 118.700 0.077 0.000 2.484 327 N HA -0.035 4.704 4.740 -0.001 0.000 0.245 327 N C 0.045 175.504 175.510 -0.084 0.000 1.184 327 N CA -0.305 52.755 53.050 0.017 0.000 0.884 327 N CB 0.248 38.766 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.588 120.976 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.543 4.640 -0.001 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.239 55.191 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 -0.047 119.700 119.800 -0.089 0.000 2.234 329 Q HA -0.064 4.275 4.340 -0.001 0.000 0.206 329 Q C 1.913 177.844 176.000 -0.114 0.000 0.980 329 Q CA 0.564 56.316 55.803 -0.084 0.000 0.869 329 Q CB -0.343 28.368 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.118 121.023 121.223 -0.137 0.000 2.093 330 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 330 L C 1.921 178.676 176.870 -0.192 0.000 1.085 330 L CA 1.940 56.700 54.840 -0.133 0.000 0.755 330 L CB -0.923 41.071 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.238 122.375 122.820 -0.346 0.000 1.877 331 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.015 53.800 52.037 -0.422 0.000 0.620 331 A CB -0.692 17.736 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 -0.220 4.099 4.320 -0.001 0.000 0.205 332 K C 2.276 178.817 176.600 -0.098 0.000 1.049 332 K CA 1.644 57.855 56.287 -0.125 0.000 0.936 332 K CB -0.147 32.299 32.500 -0.090 0.000 0.722 332 K HN 0.699 nan 8.250 nan 0.000 0.446 333 Q N 0.339 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.160 4.340 -0.001 0.000 0.198 333 Q C 2.014 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.263 57.024 55.803 -0.069 0.000 0.833 333 Q CB 0.048 28.748 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.181 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.271 58.036 55.803 -0.063 0.000 0.843 334 Q CB -0.425 28.279 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.158 118.698 119.914 -0.098 0.000 2.469 335 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.012 64.242 62.300 -0.117 0.000 1.066 335 V CB -0.746 30.921 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.985 120.766 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 336 Q C 1.402 177.405 176.000 0.005 0.000 0.978 336 Q CA 1.399 57.200 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.345 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.443 177.776 177.300 0.055 0.000 1.157 340 P CA 1.616 64.738 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.000 0.000 0.787 341 D N -0.378 120.061 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 -0.001 0.000 0.243 341 D C 0.248 176.601 176.300 0.089 0.000 1.245 341 D CA -0.196 53.844 54.000 0.066 0.000 0.871 341 D CB -0.491 40.340 40.800 0.053 0.000 1.089 341 D HN 0.061 nan 8.370 nan 0.000 0.464 342 R N 0.588 121.142 120.500 0.090 0.000 2.518 342 R HA 0.176 4.515 4.340 -0.001 0.000 0.287 342 R C -0.949 175.375 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.058 0.000 0.967 342 R CB 1.734 32.058 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.980 123.428 120.400 0.080 0.000 2.416 343 K HA 0.142 4.461 4.320 -0.001 0.000 0.283 343 K C -0.588 176.030 176.600 0.031 0.000 1.037 343 K CA -0.006 56.353 56.287 0.120 0.000 0.995 343 K CB 0.746 33.419 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.464 125.390 119.914 0.020 0.000 2.427 344 V HA 0.280 4.399 4.120 -0.001 0.000 0.286 344 V C -0.300 175.810 176.094 0.026 0.000 1.034 344 V CA -0.736 61.545 62.300 -0.031 0.000 0.893 344 V CB 1.604 33.397 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 0.884 5.004 4.120 -0.001 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 2.078 34.003 31.823 0.170 0.000 1.010 345 V HN 0.961 nan 8.190 nan 0.000 0.433 346 G N 1.948 110.760 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.669 3.960 -0.001 0.000 0.311 346 G HA3 0.709 4.669 3.960 -0.001 0.000 0.311 346 G C -1.469 173.431 174.900 -0.001 0.000 1.298 346 G CA -0.528 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.721 121.624 119.914 -0.018 0.000 2.962 347 V HA 0.477 4.596 4.120 -0.001 0.000 0.313 347 V C -0.122 175.950 176.094 -0.037 0.000 1.099 347 V CA -1.363 60.928 62.300 -0.016 0.000 0.971 347 V CB 2.135 33.953 31.823 -0.009 0.000 1.028 347 V HN 0.688 nan 8.190 nan 0.000 0.430 348 R N 2.012 122.504 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.417 4.340 -0.001 0.000 0.174 348 R C 1.022 177.327 176.300 0.008 0.000 1.805 348 R CA 0.251 56.351 56.100 -0.000 0.000 1.368 348 R CB -0.948 29.371 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 4.374 4.350 -0.001 0.000 0.249 349 T C 1.167 175.936 174.700 0.115 0.000 1.028 349 T CA -0.218 61.892 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 0.922 121.195 120.200 0.121 0.000 2.107 350 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 350 E C 1.942 178.397 176.600 -0.242 0.000 0.982 350 E CA 0.724 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 1.382 121.563 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 351 E C 1.946 178.720 176.600 0.290 0.000 0.996 351 E CA 1.329 57.813 56.400 0.141 0.000 0.832 351 E CB -0.187 29.636 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.637 117.084 120.570 0.252 0.000 3.427 352 I HA 0.307 4.477 4.170 -0.001 0.000 0.288 352 I C 1.878 178.278 176.117 0.472 0.000 1.249 352 I CA 0.677 62.289 61.300 0.521 0.000 1.421 352 I CB 0.100 38.297 38.000 0.330 0.000 1.086 352 I HN 0.034 nan 8.210 nan 0.000 0.448 353 A N 0.633 123.549 122.820 0.160 0.000 2.168 353 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 353 A C 1.628 179.235 177.584 0.038 0.000 1.152 353 A CA 0.825 52.887 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 -0.546 119.862 120.300 0.180 0.000 2.546 354 Y HA 0.165 4.714 4.550 -0.001 0.000 0.287 354 Y C 2.237 178.132 175.900 -0.009 0.000 1.158 354 Y CA 0.081 58.237 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 -1.248 107.627 108.800 0.126 0.000 3.126 355 G HA2 0.369 4.328 3.960 -0.001 0.000 0.224 355 G HA3 0.369 4.328 3.960 -0.001 0.000 0.224 355 G C 0.690 175.506 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.025 45.100 -0.325 0.000 0.759 355 G HN 0.424 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.952 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.435 3.960 -0.001 0.000 0.272 356 G HA3 0.476 4.435 3.960 -0.001 0.000 0.272 356 G C 0.309 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.040 45.019 45.100 -0.203 0.000 1.197 356 G HN 1.881 nan 8.290 nan 0.000 0.561 357 G N -0.350 108.473 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.443 3.960 -0.001 0.000 0.468 357 G HA3 0.483 4.443 3.960 -0.001 0.000 0.468 357 G C -0.862 174.280 174.900 0.402 0.000 1.523 357 G CA 0.117 45.331 45.100 0.191 0.000 0.972 357 G HN 0.943 nan 8.290 nan 0.000 0.667 358 N N -1.246 117.644 118.700 0.316 0.000 3.091 358 N HA 0.653 5.393 4.740 -0.001 0.000 0.329 358 N C 2.106 177.727 175.510 0.185 0.000 1.430 358 N CA -0.609 52.591 53.050 0.249 0.000 0.755 358 N CB 1.143 39.768 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.080 120.704 120.570 0.091 0.000 2.210 359 I HA -0.421 3.748 4.170 -0.001 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.769 63.085 61.300 0.026 0.000 1.323 359 I CB -0.411 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.223 119.325 119.070 0.054 0.000 2.333 360 H HA -0.081 4.474 4.556 -0.001 0.000 0.302 360 H C 2.235 177.645 175.328 0.137 0.000 1.075 360 H CA 1.672 57.757 56.048 0.062 0.000 1.348 360 H CB -0.279 29.495 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.870 120.299 119.300 0.215 0.000 2.430 361 C HA 0.007 4.466 4.460 -0.001 0.000 0.288 361 C C 2.200 177.443 174.990 0.421 0.000 1.448 361 C CA 0.973 60.196 59.018 0.342 0.000 1.784 361 C CB -1.501 26.562 27.740 0.539 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.307 119.369 120.570 0.176 0.000 4.081 362 I HA 0.247 4.416 4.170 -0.001 0.000 0.333 362 I C 0.460 176.605 176.117 0.047 0.000 1.413 362 I CA 0.061 61.390 61.300 0.050 0.000 1.110 362 I CB -0.254 37.569 38.000 -0.296 0.000 1.082 362 I HN 0.222 nan 8.210 nan 0.000 0.402 363 T N -1.101 113.487 114.554 0.057 0.000 2.888 363 T HA 0.722 5.071 4.350 -0.001 0.000 0.288 363 T C -0.733 174.032 174.700 0.108 0.000 1.063 363 T CA -0.629 61.525 62.100 0.091 0.000 1.010 363 T CB 2.359 71.268 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.619 121.534 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.617 4.340 -0.001 0.000 0.236 364 Q C -1.509 174.702 176.000 0.353 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.468 30.372 28.738 0.276 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.703 122.662 119.800 0.265 0.000 2.230 365 Q HA 0.381 4.721 4.340 -0.001 0.000 0.248 365 Q C -1.064 175.025 176.000 0.148 0.000 0.915 365 Q CA -0.458 55.464 55.803 0.197 0.000 0.900 365 Q CB 1.672 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 3.238 123.020 119.800 -0.031 0.000 2.347 366 Q HA 0.404 4.743 4.340 -0.001 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 -0.457 0.000 0.867 366 Q CB 1.520 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 -0.708 176.553 177.300 -0.065 0.000 1.220 367 P CA 0.159 63.218 63.100 -0.070 0.000 0.768 367 P CB 0.827 32.518 31.700 -0.014 0.000 0.848 368 A N 3.340 126.139 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.637 4.320 -0.001 0.000 0.251 368 A C 1.251 178.832 177.584 -0.005 0.000 1.113 368 A CA 0.928 52.952 52.037 -0.021 0.000 0.794 368 A CB -0.433 18.562 19.000 -0.009 0.000 1.069 368 A HN 0.551 nan 8.150 nan 0.000 0.506 369 T N -2.014 112.541 114.554 0.002 0.000 3.451 369 T HA 0.503 4.852 4.350 -0.001 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 -0.894 67.987 68.868 0.023 0.000 1.251 369 T HN 1.357 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.339 4.340 -0.001 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