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 2bp8_1_B DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGQSGTLMVL DATA SEQUENCE PRDGLKDPEG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.223 176.300 -0.128 0.000 2.045 2 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 3 A N 1.891 124.537 122.820 -0.291 0.000 1.930 3 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 3 A C 1.297 178.725 177.584 -0.260 0.000 1.176 3 A CA 1.734 53.443 52.037 -0.547 0.000 0.632 3 A CB -0.432 17.962 19.000 -1.011 0.000 0.819 3 A HN 0.701 nan 8.150 nan 0.000 0.445 4 D N 0.269 120.580 120.400 -0.149 0.000 2.310 4 D HA 0.075 4.714 4.640 -0.001 0.000 0.212 4 D C 1.867 178.149 176.300 -0.029 0.000 0.965 4 D CA 1.419 55.389 54.000 -0.050 0.000 0.879 4 D CB -0.129 40.645 40.800 -0.044 0.000 0.921 4 D HN 0.494 nan 8.370 nan 0.000 0.510 5 K N 0.734 121.106 120.400 -0.046 0.000 2.228 5 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 5 K C 1.095 177.687 176.600 -0.014 0.000 1.051 5 K CA 0.429 56.698 56.287 -0.031 0.000 0.960 5 K CB -0.923 31.560 32.500 -0.028 0.000 0.743 5 K HN 0.179 nan 8.250 nan 0.000 0.458 6 L N 1.602 122.820 121.223 -0.009 0.000 2.464 6 L HA 0.228 4.567 4.340 -0.001 0.000 0.264 6 L C -1.999 174.925 176.870 0.090 0.000 1.199 6 L CA -2.212 52.641 54.840 0.021 0.000 0.818 6 L CB 0.623 42.679 42.059 -0.004 0.000 1.102 6 L HN 0.189 nan 8.230 nan 0.000 0.473 7 P HA 0.080 nan 4.420 nan 0.000 0.271 7 P C -1.095 176.323 177.300 0.197 0.000 1.218 7 P CA 0.085 63.240 63.100 0.092 0.000 0.780 7 P CB 0.386 32.106 31.700 0.034 0.000 0.901 8 H N -0.296 118.738 119.070 -0.060 0.000 2.463 8 H HA 0.431 4.986 4.556 -0.001 0.000 0.332 8 H C 0.126 175.409 175.328 -0.075 0.000 1.127 8 H CA -0.556 55.448 56.048 -0.073 0.000 1.238 8 H CB 1.767 31.482 29.762 -0.079 0.000 1.478 8 H HN 0.332 nan 8.280 nan 0.000 0.499 9 T N 2.066 116.621 114.554 0.002 0.000 2.907 9 T HA 0.339 4.688 4.350 -0.001 0.000 0.292 9 T C -0.823 173.795 174.700 -0.137 0.000 1.043 9 T CA -0.906 61.162 62.100 -0.054 0.000 1.003 9 T CB 1.144 69.980 68.868 -0.053 0.000 1.084 9 T HN 0.525 nan 8.240 nan 0.000 0.483 10 K N 2.246 122.560 120.400 -0.142 0.000 2.221 10 K HA 0.745 5.065 4.320 -0.001 0.000 0.258 10 K C -1.330 175.117 176.600 -0.254 0.000 0.944 10 K CA -0.830 55.332 56.287 -0.207 0.000 0.823 10 K CB 2.206 34.633 32.500 -0.122 0.000 1.113 10 K HN 0.346 nan 8.250 nan 0.000 0.431 11 V N 1.861 121.529 119.914 -0.409 0.000 2.604 11 V HA 0.300 4.420 4.120 -0.001 0.000 0.305 11 V C -0.483 175.465 176.094 -0.242 0.000 1.043 11 V CA -0.773 61.296 62.300 -0.386 0.000 0.888 11 V CB 2.213 33.635 31.823 -0.669 0.000 0.995 11 V HN 0.767 nan 8.190 nan 0.000 0.429 12 T N 6.131 120.605 114.554 -0.134 0.000 2.733 12 T HA 0.562 4.911 4.350 -0.001 0.000 0.294 12 T C -0.075 174.618 174.700 -0.012 0.000 0.956 12 T CA -0.163 61.911 62.100 -0.042 0.000 0.987 12 T CB 0.415 69.280 68.868 -0.004 0.000 0.920 12 T HN 0.322 nan 8.240 nan 0.000 0.470 13 L N 3.605 124.853 121.223 0.042 0.000 2.436 13 L HA 0.597 4.936 4.340 -0.001 0.000 0.265 13 L C 0.538 177.480 176.870 0.119 0.000 1.168 13 L CA -0.625 54.272 54.840 0.096 0.000 0.815 13 L CB 0.632 42.763 42.059 0.121 0.000 1.109 13 L HN 0.418 nan 8.230 nan 0.000 0.462 14 V N -0.648 119.363 119.914 0.162 0.000 3.046 14 V HA 0.869 4.988 4.120 -0.001 0.000 0.316 14 V C -0.002 176.169 176.094 0.129 0.000 1.104 14 V CA -0.999 61.384 62.300 0.137 0.000 1.006 14 V CB 1.618 33.529 31.823 0.146 0.000 1.058 14 V HN 0.819 nan 8.190 nan 0.000 0.440 15 A N 2.883 125.767 122.820 0.106 0.000 2.388 15 A HA 0.746 5.065 4.320 -0.001 0.000 0.257 15 A C -2.265 175.381 177.584 0.104 0.000 1.095 15 A CA -1.372 50.722 52.037 0.096 0.000 0.791 15 A CB -0.515 18.530 19.000 0.076 0.000 1.029 15 A HN 0.843 nan 8.150 nan 0.000 0.489 16 P HA 0.077 nan 4.420 nan 0.000 0.267 16 P C -1.862 175.495 177.300 0.096 0.000 1.201 16 P CA -0.633 62.526 63.100 0.099 0.000 0.775 16 P CB 0.128 31.878 31.700 0.082 0.000 0.854 17 P HA 0.014 nan 4.420 nan 0.000 0.249 17 P C -0.108 177.343 177.300 0.252 0.000 1.229 17 P CA 0.571 63.761 63.100 0.150 0.000 0.788 17 P CB 0.344 32.103 31.700 0.099 0.000 1.072 18 Q N 0.225 120.150 119.800 0.207 0.000 2.417 18 Q HA 0.297 4.637 4.340 -0.001 0.000 0.241 18 Q C 0.076 176.150 176.000 0.124 0.000 1.008 18 Q CA -0.237 55.662 55.803 0.161 0.000 0.901 18 Q CB 0.872 29.690 28.738 0.133 0.000 1.259 18 Q HN -0.071 nan 8.270 nan 0.000 0.489 19 V N 1.282 121.250 119.914 0.091 0.000 2.735 19 V HA 0.182 4.301 4.120 -0.001 0.000 0.310 19 V C 0.104 176.272 176.094 0.123 0.000 1.061 19 V CA -1.025 61.332 62.300 0.096 0.000 0.913 19 V CB 1.651 33.502 31.823 0.047 0.000 1.005 19 V HN 0.882 nan 8.190 nan 0.000 0.428 20 H N 2.973 122.142 119.070 0.166 0.000 2.871 20 H HA 0.222 4.777 4.556 -0.001 0.000 0.355 20 H C -2.643 172.840 175.328 0.259 0.000 1.092 20 H CA -1.697 54.459 56.048 0.179 0.000 1.420 20 H CB 0.339 30.205 29.762 0.174 0.000 1.400 20 H HN 0.320 nan 8.280 nan 0.000 0.604 21 P HA 0.039 nan 4.420 nan 0.000 0.265 21 P C -0.237 177.166 177.300 0.170 0.000 1.187 21 P CA 0.784 63.942 63.100 0.097 0.000 0.766 21 P CB 0.314 32.067 31.700 0.089 0.000 0.820 22 H N -0.623 118.449 119.070 0.004 0.000 3.003 22 H HA 0.413 4.968 4.556 -0.001 0.000 0.327 22 H C -1.247 174.106 175.328 0.040 0.000 1.353 22 H CA -0.876 55.192 56.048 0.033 0.000 1.142 22 H CB 0.980 30.709 29.762 -0.056 0.000 1.864 22 H HN 0.314 nan 8.280 nan 0.000 0.529 23 E N 0.854 121.158 120.200 0.172 0.000 2.266 23 E HA 0.148 4.497 4.350 -0.001 0.000 0.277 23 E C 0.174 176.933 176.600 0.266 0.000 1.018 23 E CA -0.458 56.010 56.400 0.113 0.000 0.840 23 E CB 2.579 32.351 29.700 0.121 0.000 1.082 23 E HN 0.511 nan 8.360 nan 0.000 0.395 24 Q N 0.993 120.840 119.800 0.077 0.000 1.596 24 Q HA 0.168 4.507 4.340 -0.001 0.000 0.516 24 Q C 0.199 176.276 176.000 0.129 0.000 0.916 24 Q CA 0.028 55.882 55.803 0.085 0.000 0.888 24 Q CB -0.168 28.480 28.738 -0.151 0.000 1.242 24 Q HN 0.601 nan 8.270 nan 0.000 0.383 25 A N 0.894 123.715 122.820 0.002 0.000 2.520 25 A HA 0.241 4.560 4.320 -0.001 0.000 0.245 25 A C -0.112 177.435 177.584 -0.062 0.000 1.072 25 A CA 0.608 52.629 52.037 -0.026 0.000 0.761 25 A CB 0.198 19.168 19.000 -0.051 0.000 1.004 25 A HN 0.293 nan 8.150 nan 0.000 0.499 26 T N 1.107 115.585 114.554 -0.127 0.000 2.909 26 T HA 0.461 4.811 4.350 -0.001 0.000 0.299 26 T C 0.672 175.287 174.700 -0.141 0.000 1.073 26 T CA -0.608 61.386 62.100 -0.177 0.000 0.999 26 T CB 1.292 69.938 68.868 -0.370 0.000 1.098 26 T HN 0.632 nan 8.240 nan 0.000 0.477 27 K N 1.181 121.518 120.400 -0.106 0.000 2.314 27 K HA 0.177 4.496 4.320 -0.001 0.000 0.198 27 K C 1.041 177.595 176.600 -0.076 0.000 1.045 27 K CA 0.112 56.352 56.287 -0.078 0.000 0.988 27 K CB 0.234 32.699 32.500 -0.057 0.000 0.783 27 K HN 0.673 nan 8.250 nan 0.000 0.484 28 S N 0.026 115.671 115.700 -0.092 0.000 2.584 28 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 28 S C 0.707 175.265 174.600 -0.071 0.000 1.346 28 S CA -0.659 57.497 58.200 -0.072 0.000 1.018 28 S CB 1.154 64.314 63.200 -0.067 0.000 0.899 28 S HN 0.204 nan 8.310 nan 0.000 0.542 29 G N 0.566 109.343 108.800 -0.039 0.000 2.557 29 G HA2 0.572 4.531 3.960 -0.001 0.000 0.292 29 G HA3 0.572 4.531 3.960 -0.001 0.000 0.292 29 G C -2.869 172.028 174.900 -0.004 0.000 1.237 29 G CA -1.896 43.192 45.100 -0.020 0.000 0.978 29 G HN 0.621 nan 8.290 nan 0.000 0.498 30 P HA 0.235 nan 4.420 nan 0.000 0.266 30 P C -0.500 176.836 177.300 0.060 0.000 1.195 30 P CA 0.276 63.408 63.100 0.054 0.000 0.768 30 P CB 0.681 32.435 31.700 0.089 0.000 0.838 31 K N 0.709 121.149 120.400 0.067 0.000 2.395 31 K HA 0.571 4.890 4.320 -0.001 0.000 0.245 31 K C -1.090 175.529 176.600 0.031 0.000 1.017 31 K CA -1.108 55.203 56.287 0.040 0.000 0.852 31 K CB 1.670 34.181 32.500 0.018 0.000 1.311 31 K HN 0.012 nan 8.250 nan 0.000 0.452 32 V N 2.353 122.215 119.914 -0.088 0.000 2.385 32 V HA 0.193 4.312 4.120 -0.001 0.000 0.269 32 V C -0.547 175.410 176.094 -0.228 0.000 1.043 32 V CA -0.718 61.446 62.300 -0.228 0.000 0.906 32 V CB 1.079 32.526 31.823 -0.627 0.000 0.995 32 V HN 0.393 nan 8.190 nan 0.000 0.467 33 V N 5.124 124.929 119.914 -0.182 0.000 2.370 33 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 33 V C 0.137 176.009 176.094 -0.370 0.000 1.029 33 V CA -0.668 61.476 62.300 -0.260 0.000 0.870 33 V CB 1.324 33.041 31.823 -0.178 0.000 0.984 33 V HN 0.873 nan 8.190 nan 0.000 0.451 34 E N 4.155 124.080 120.200 -0.459 0.000 2.156 34 E HA 0.628 4.977 4.350 -0.001 0.000 0.279 34 E C -1.440 174.844 176.600 -0.528 0.000 0.965 34 E CA -0.253 55.944 56.400 -0.339 0.000 0.789 34 E CB 1.656 31.243 29.700 -0.189 0.000 1.098 34 E HN 0.552 nan 8.360 nan 0.000 0.397 35 F N 0.354 120.244 119.950 -0.099 0.000 2.588 35 F HA 0.440 4.966 4.527 -0.001 0.000 0.314 35 F C 0.209 175.980 175.800 -0.049 0.000 1.069 35 F CA -0.732 57.216 58.000 -0.086 0.000 0.931 35 F CB 2.372 41.312 39.000 -0.100 0.000 1.260 35 F HN 0.148 nan 8.300 nan 0.000 0.465 36 T N 3.085 117.737 114.554 0.163 0.000 2.861 36 T HA 0.687 5.036 4.350 -0.001 0.000 0.287 36 T C -0.663 174.102 174.700 0.110 0.000 1.003 36 T CA -0.661 61.505 62.100 0.110 0.000 0.977 36 T CB 1.390 70.299 68.868 0.068 0.000 0.996 36 T HN 0.407 nan 8.240 nan 0.000 0.448 37 M N 1.861 121.524 119.600 0.106 0.000 2.501 37 M HA 0.448 4.927 4.480 -0.001 0.000 0.293 37 M C -0.852 175.527 176.300 0.131 0.000 1.192 37 M CA -0.736 54.638 55.300 0.123 0.000 0.886 37 M CB 2.787 35.467 32.600 0.133 0.000 1.710 37 M HN 0.458 nan 8.290 nan 0.000 0.457 38 T N 2.976 117.598 114.554 0.114 0.000 2.786 38 T HA 0.566 4.915 4.350 -0.001 0.000 0.283 38 T C -0.158 174.556 174.700 0.024 0.000 0.992 38 T CA -0.525 61.616 62.100 0.068 0.000 0.954 38 T CB 0.704 69.598 68.868 0.044 0.000 0.934 38 T HN 0.408 nan 8.240 nan 0.000 0.440 39 I N 2.901 123.442 120.570 -0.048 0.000 2.648 39 I HA 0.171 4.340 4.170 -0.001 0.000 0.284 39 I C 0.843 176.857 176.117 -0.172 0.000 1.153 39 I CA 0.307 61.474 61.300 -0.221 0.000 1.426 39 I CB 0.423 38.188 38.000 -0.391 0.000 1.381 39 I HN 0.546 nan 8.210 nan 0.000 0.571 40 E N 5.884 125.958 120.200 -0.209 0.000 2.244 40 E HA 0.295 4.644 4.350 -0.001 0.000 0.260 40 E C -1.232 175.255 176.600 -0.188 0.000 0.884 40 E CA -0.654 55.658 56.400 -0.146 0.000 0.777 40 E CB 1.129 30.775 29.700 -0.090 0.000 1.197 40 E HN 0.524 nan 8.360 nan 0.000 0.416 41 E N 4.146 124.256 120.200 -0.150 0.000 2.229 41 E HA 0.248 4.598 4.350 -0.001 0.000 0.283 41 E C -0.638 175.906 176.600 -0.093 0.000 1.030 41 E CA -0.189 56.128 56.400 -0.139 0.000 0.836 41 E CB 1.069 30.714 29.700 -0.092 0.000 1.068 41 E HN 0.331 nan 8.360 nan 0.000 0.401 42 K N 1.809 122.151 120.400 -0.097 0.000 2.562 42 K HA 0.349 4.668 4.320 -0.001 0.000 0.267 42 K C -1.215 175.348 176.600 -0.061 0.000 0.938 42 K CA -1.044 55.203 56.287 -0.067 0.000 0.840 42 K CB 1.618 34.078 32.500 -0.067 0.000 1.390 42 K HN 0.165 nan 8.250 nan 0.000 0.428 43 K N 3.147 123.527 120.400 -0.034 0.000 2.276 43 K HA 0.298 4.617 4.320 -0.001 0.000 0.283 43 K C -0.776 175.800 176.600 -0.040 0.000 1.044 43 K CA -0.133 56.141 56.287 -0.023 0.000 0.944 43 K CB 0.647 33.149 32.500 0.004 0.000 1.012 43 K HN 0.609 nan 8.250 nan 0.000 0.472 44 M N 3.530 123.097 119.600 -0.054 0.000 2.393 44 M HA 0.243 4.722 4.480 -0.001 0.000 0.299 44 M C -0.927 175.328 176.300 -0.075 0.000 1.103 44 M CA -1.197 54.061 55.300 -0.070 0.000 0.910 44 M CB 2.189 34.730 32.600 -0.099 0.000 1.659 44 M HN 0.166 nan 8.290 nan 0.000 0.445 45 V N 4.030 123.904 119.914 -0.066 0.000 2.488 45 V HA 0.195 4.314 4.120 -0.001 0.000 0.277 45 V C 0.904 176.943 176.094 -0.093 0.000 1.046 45 V CA 0.033 62.291 62.300 -0.069 0.000 0.986 45 V CB 0.859 32.656 31.823 -0.043 0.000 0.989 45 V HN 0.905 nan 8.190 nan 0.000 0.475 46 I N 0.442 120.933 120.570 -0.132 0.000 4.154 46 I HA 0.465 4.635 4.170 -0.001 0.000 0.334 46 I C 0.192 176.239 176.117 -0.116 0.000 1.371 46 I CA -0.157 61.045 61.300 -0.162 0.000 1.110 46 I CB 0.617 38.446 38.000 -0.286 0.000 1.085 46 I HN 0.660 nan 8.210 nan 0.000 0.398 47 D N -0.263 120.095 120.400 -0.071 0.000 2.825 47 D HA 0.111 4.750 4.640 -0.001 0.000 0.327 47 D C 0.031 176.333 176.300 0.003 0.000 1.277 47 D CA -0.125 53.873 54.000 -0.004 0.000 0.950 47 D CB 0.268 41.115 40.800 0.079 0.000 1.438 47 D HN 0.013 nan 8.370 nan 0.000 0.526 48 D N -1.263 119.148 120.400 0.019 0.000 2.355 48 D HA -0.033 4.606 4.640 -0.001 0.000 0.218 48 D C 0.674 176.990 176.300 0.026 0.000 1.004 48 D CA 0.293 54.303 54.000 0.017 0.000 0.880 48 D CB -0.115 40.694 40.800 0.016 0.000 0.911 48 D HN 0.129 nan 8.370 nan 0.000 0.528 49 K N -0.621 119.805 120.400 0.042 0.000 2.387 49 K HA 0.427 4.747 4.320 -0.001 0.000 0.198 49 K C 1.551 178.179 176.600 0.048 0.000 1.022 49 K CA 0.301 56.621 56.287 0.055 0.000 1.128 49 K CB -0.125 32.432 32.500 0.096 0.000 0.853 49 K HN 0.469 nan 8.250 nan 0.000 0.523 50 G N 1.171 109.986 108.800 0.026 0.000 2.148 50 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 50 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 50 G C 0.328 175.233 174.900 0.008 0.000 0.981 50 G CA 0.537 45.645 45.100 0.013 0.000 0.670 50 G HN 0.467 nan 8.290 nan 0.000 0.528 51 T N 1.828 116.386 114.554 0.006 0.000 2.928 51 T HA 0.464 4.814 4.350 -0.001 0.000 0.305 51 T C 0.919 175.564 174.700 -0.091 0.000 1.035 51 T CA 0.988 63.066 62.100 -0.037 0.000 1.145 51 T CB 1.080 69.866 68.868 -0.136 0.000 0.963 51 T HN 0.975 nan 8.240 nan 0.000 0.545 52 T N 0.938 115.453 114.554 -0.065 0.000 2.918 52 T HA 0.696 5.045 4.350 -0.001 0.000 0.286 52 T C -0.758 173.907 174.700 -0.057 0.000 1.026 52 T CA -1.103 60.962 62.100 -0.059 0.000 1.031 52 T CB 1.436 70.299 68.868 -0.009 0.000 1.046 52 T HN 0.364 nan 8.240 nan 0.000 0.479 53 L N 1.353 122.538 121.223 -0.062 0.000 2.362 53 L HA 0.480 4.819 4.340 -0.001 0.000 0.275 53 L C -0.415 176.455 176.870 -0.001 0.000 0.998 53 L CA -0.519 54.299 54.840 -0.037 0.000 0.820 53 L CB 1.991 43.987 42.059 -0.106 0.000 1.270 53 L HN 0.624 nan 8.230 nan 0.000 0.415 54 Q N 4.329 124.162 119.800 0.055 0.000 2.452 54 Q HA 0.457 4.796 4.340 -0.001 0.000 0.230 54 Q C -0.387 175.587 176.000 -0.043 0.000 1.180 54 Q CA -0.022 55.804 55.803 0.038 0.000 0.914 54 Q CB 0.962 29.763 28.738 0.105 0.000 1.408 54 Q HN 0.778 nan 8.270 nan 0.000 0.520 55 A N 3.521 126.282 122.820 -0.099 0.000 2.279 55 A HA 0.802 5.121 4.320 -0.001 0.000 0.303 55 A C -0.148 177.297 177.584 -0.233 0.000 1.108 55 A CA -0.466 51.469 52.037 -0.170 0.000 0.830 55 A CB 0.831 19.729 19.000 -0.171 0.000 1.106 55 A HN 0.696 nan 8.150 nan 0.000 0.493 56 M N 1.488 120.909 119.600 -0.299 0.000 2.327 56 M HA 0.480 4.960 4.480 -0.001 0.000 0.298 56 M C -0.485 175.615 176.300 -0.333 0.000 1.065 56 M CA -0.351 54.732 55.300 -0.361 0.000 0.916 56 M CB 2.499 34.804 32.600 -0.492 0.000 1.630 56 M HN 0.846 nan 8.290 nan 0.000 0.442 57 T N -1.011 113.337 114.554 -0.344 0.000 2.896 57 T HA 0.708 5.057 4.350 -0.001 0.000 0.297 57 T C -0.940 173.565 174.700 -0.324 0.000 1.108 57 T CA -0.714 61.233 62.100 -0.254 0.000 1.004 57 T CB 1.221 70.000 68.868 -0.148 0.000 1.159 57 T HN 0.311 nan 8.240 nan 0.000 0.499 58 F N 2.245 122.168 119.950 -0.045 0.000 2.424 58 F HA 0.417 4.943 4.527 -0.001 0.000 0.356 58 F C 1.266 177.070 175.800 0.007 0.000 1.110 58 F CA -0.215 57.787 58.000 0.004 0.000 1.161 58 F CB 0.366 39.435 39.000 0.116 0.000 1.115 58 F HN 0.738 nan 8.300 nan 0.000 0.507 59 N N 2.113 120.899 118.700 0.143 0.000 2.741 59 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 59 N C 1.011 176.549 175.510 0.047 0.000 1.112 59 N CA 1.350 54.456 53.050 0.093 0.000 0.750 59 N CB -1.215 37.346 38.487 0.122 0.000 1.119 59 N HN 1.080 nan 8.380 nan 0.000 0.561 60 G N -2.358 106.445 108.800 0.006 0.000 2.179 60 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 60 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 60 G C 0.019 174.903 174.900 -0.027 0.000 0.977 60 G CA 1.057 46.144 45.100 -0.022 0.000 0.641 60 G HN 1.478 nan 8.290 nan 0.000 0.533 61 S N -0.879 114.818 115.700 -0.005 0.000 2.566 61 S HA 0.850 5.320 4.470 -0.001 0.000 0.298 61 S C -0.449 174.120 174.600 -0.052 0.000 1.083 61 S CA -0.830 57.359 58.200 -0.017 0.000 0.978 61 S CB 2.207 65.424 63.200 0.028 0.000 1.073 61 S HN 0.364 nan 8.310 nan 0.000 0.491 62 M N 3.160 122.684 119.600 -0.126 0.000 2.114 62 M HA 0.442 4.921 4.480 -0.001 0.000 0.332 62 M C -2.448 173.840 176.300 -0.020 0.000 1.014 62 M CA -2.072 53.078 55.300 -0.251 0.000 0.956 62 M CB 2.176 34.357 32.600 -0.698 0.000 1.551 62 M HN 0.557 nan 8.290 nan 0.000 0.427 63 P HA 0.171 nan 4.420 nan 0.000 0.275 63 P C 0.117 177.497 177.300 0.132 0.000 1.266 63 P CA -0.209 63.044 63.100 0.255 0.000 0.793 63 P CB 0.393 32.219 31.700 0.210 0.000 1.074 64 G N 0.361 109.256 108.800 0.159 0.000 2.699 64 G HA2 0.248 4.207 3.960 -0.001 0.000 0.246 64 G HA3 0.248 4.207 3.960 -0.001 0.000 0.246 64 G C -2.218 172.785 174.900 0.172 0.000 1.219 64 G CA -0.816 44.412 45.100 0.213 0.000 0.866 64 G HN 0.433 nan 8.290 nan 0.000 0.572 65 P HA 0.137 nan 4.420 nan 0.000 0.272 65 P C -0.094 177.310 177.300 0.173 0.000 1.223 65 P CA -0.046 63.147 63.100 0.156 0.000 0.784 65 P CB 0.683 32.467 31.700 0.140 0.000 0.923 66 T N 2.854 117.496 114.554 0.146 0.000 2.794 66 T HA 0.301 4.650 4.350 -0.001 0.000 0.296 66 T C 0.203 174.984 174.700 0.135 0.000 0.949 66 T CA -0.002 62.175 62.100 0.130 0.000 1.101 66 T CB -0.132 68.781 68.868 0.076 0.000 0.905 66 T HN 0.136 nan 8.240 nan 0.000 0.516 67 L N 4.448 125.689 121.223 0.030 0.000 2.275 67 L HA 0.481 4.821 4.340 -0.001 0.000 0.288 67 L C -0.244 176.641 176.870 0.025 0.000 1.046 67 L CA -0.240 54.514 54.840 -0.143 0.000 0.805 67 L CB 1.442 43.105 42.059 -0.660 0.000 1.193 67 L HN 0.368 nan 8.230 nan 0.000 0.426 68 V N 4.565 124.638 119.914 0.265 0.000 2.409 68 V HA 0.737 4.857 4.120 -0.001 0.000 0.291 68 V C -0.048 176.114 176.094 0.113 0.000 1.020 68 V CA -0.664 61.639 62.300 0.005 0.000 0.848 68 V CB 1.759 33.293 31.823 -0.482 0.000 0.990 68 V HN 0.576 nan 8.190 nan 0.000 0.430 69 V N 1.934 121.840 119.914 -0.013 0.000 3.156 69 V HA 0.739 4.858 4.120 -0.001 0.000 0.311 69 V C -0.894 175.070 176.094 -0.218 0.000 1.208 69 V CA -0.928 61.356 62.300 -0.027 0.000 1.063 69 V CB 2.223 34.077 31.823 0.051 0.000 1.098 69 V HN 0.827 nan 8.190 nan 0.000 0.452 70 H N -0.288 118.811 119.070 0.048 0.000 2.499 70 H HA 0.538 5.093 4.556 -0.001 0.000 0.340 70 H C -0.203 175.131 175.328 0.010 0.000 1.148 70 H CA -0.274 55.796 56.048 0.036 0.000 1.215 70 H CB 1.354 31.134 29.762 0.030 0.000 1.529 70 H HN 0.913 nan 8.280 nan 0.000 0.510 71 E N 1.053 121.332 120.200 0.132 0.000 2.529 71 E HA 0.048 4.397 4.350 -0.001 0.000 0.259 71 E C 0.688 177.302 176.600 0.024 0.000 0.966 71 E CA 1.120 57.555 56.400 0.059 0.000 0.937 71 E CB 0.076 29.819 29.700 0.072 0.000 0.923 71 E HN 0.948 nan 8.360 nan 0.000 0.468 72 G N 4.124 112.893 108.800 -0.053 0.000 2.268 72 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.240 72 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.240 72 G C 0.053 174.872 174.900 -0.134 0.000 1.010 72 G CA 0.165 45.210 45.100 -0.092 0.000 0.618 72 G HN 0.650 nan 8.290 nan 0.000 0.516 73 D N 0.013 120.371 120.400 -0.070 0.000 2.362 73 D HA 0.476 5.115 4.640 -0.001 0.000 0.238 73 D C 0.099 176.265 176.300 -0.224 0.000 1.212 73 D CA 0.469 54.447 54.000 -0.036 0.000 0.902 73 D CB 0.207 41.018 40.800 0.019 0.000 1.180 73 D HN 0.264 nan 8.370 nan 0.000 0.445 74 Y N -0.736 119.464 120.300 -0.166 0.000 2.409 74 Y HA 0.381 4.931 4.550 -0.001 0.000 0.339 74 Y C 0.184 175.858 175.900 -0.376 0.000 1.033 74 Y CA -0.938 56.995 58.100 -0.277 0.000 1.094 74 Y CB 1.476 39.794 38.460 -0.237 0.000 1.210 74 Y HN -0.062 nan 8.280 nan 0.000 0.456 75 V N 3.443 123.025 119.914 -0.553 0.000 2.407 75 V HA 0.321 4.440 4.120 -0.001 0.000 0.278 75 V C -0.494 175.303 176.094 -0.495 0.000 1.037 75 V CA -0.694 61.237 62.300 -0.614 0.000 0.900 75 V CB 1.385 32.458 31.823 -1.249 0.000 0.983 75 V HN 0.748 nan 8.190 nan 0.000 0.459 76 Q N 4.307 123.977 119.800 -0.215 0.000 2.394 76 Q HA 0.545 4.885 4.340 -0.001 0.000 0.261 76 Q C -1.514 174.474 176.000 -0.020 0.000 1.023 76 Q CA -0.629 55.091 55.803 -0.138 0.000 0.720 76 Q CB 1.605 30.249 28.738 -0.156 0.000 1.241 76 Q HN 0.704 nan 8.270 nan 0.000 0.483 77 L N 3.189 124.414 121.223 0.003 0.000 2.296 77 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 77 L C -0.858 176.062 176.870 0.083 0.000 1.023 77 L CA 0.202 55.091 54.840 0.083 0.000 0.812 77 L CB 2.016 44.140 42.059 0.109 0.000 1.223 77 L HN 0.478 nan 8.230 nan 0.000 0.421 78 T N 6.445 121.049 114.554 0.084 0.000 2.728 78 T HA 0.417 4.766 4.350 -0.001 0.000 0.296 78 T C -0.558 174.200 174.700 0.096 0.000 0.940 78 T CA -0.065 62.081 62.100 0.078 0.000 1.013 78 T CB 0.465 69.368 68.868 0.058 0.000 0.912 78 T HN 0.445 nan 8.240 nan 0.000 0.484 79 L N 6.257 127.544 121.223 0.107 0.000 2.272 79 L HA 0.599 4.938 4.340 -0.001 0.000 0.289 79 L C -0.850 176.082 176.870 0.104 0.000 1.032 79 L CA -0.401 54.516 54.840 0.129 0.000 0.810 79 L CB 1.006 43.163 42.059 0.163 0.000 1.205 79 L HN 0.385 nan 8.230 nan 0.000 0.422 80 V N 4.808 124.779 119.914 0.095 0.000 2.384 80 V HA 0.465 4.584 4.120 -0.001 0.000 0.287 80 V C -0.353 175.778 176.094 0.062 0.000 1.020 80 V CA -0.686 61.656 62.300 0.070 0.000 0.850 80 V CB 1.517 33.374 31.823 0.057 0.000 0.987 80 V HN 0.772 nan 8.190 nan 0.000 0.436 81 N N 6.575 125.314 118.700 0.065 0.000 2.706 81 N HA 0.451 5.191 4.740 -0.001 0.000 0.240 81 N C -2.849 172.693 175.510 0.054 0.000 1.039 81 N CA -1.999 51.094 53.050 0.071 0.000 0.888 81 N CB 1.721 40.281 38.487 0.122 0.000 1.128 81 N HN 0.283 nan 8.380 nan 0.000 0.512 82 P HA 0.121 nan 4.420 nan 0.000 0.272 82 P C 0.191 177.508 177.300 0.028 0.000 1.230 82 P CA -0.201 62.916 63.100 0.028 0.000 0.788 82 P CB 0.704 32.414 31.700 0.017 0.000 0.949 83 A N 1.456 124.289 122.820 0.022 0.000 2.121 83 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 83 A C 1.728 179.322 177.584 0.017 0.000 1.154 83 A CA 1.970 54.018 52.037 0.019 0.000 0.679 83 A CB -1.748 17.261 19.000 0.016 0.000 0.795 83 A HN 0.645 nan 8.150 nan 0.000 0.458 84 T N -1.656 112.907 114.554 0.015 0.000 3.051 84 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 84 T C 0.681 175.388 174.700 0.013 0.000 1.127 84 T CA 0.421 62.528 62.100 0.011 0.000 1.107 84 T CB -0.427 68.445 68.868 0.006 0.000 0.898 84 T HN 0.325 nan 8.240 nan 0.000 0.517 85 N N 0.907 119.620 118.700 0.022 0.000 2.493 85 N HA 0.600 5.340 4.740 -0.001 0.000 0.275 85 N C 0.948 176.478 175.510 0.033 0.000 1.186 85 N CA 0.103 53.174 53.050 0.035 0.000 0.978 85 N CB 1.469 40.002 38.487 0.076 0.000 1.184 85 N HN 0.263 nan 8.380 nan 0.000 0.487 86 A N 0.823 123.662 122.820 0.031 0.000 2.063 86 A HA 0.205 4.524 4.320 -0.001 0.000 0.211 86 A C 0.477 178.056 177.584 -0.008 0.000 1.177 86 A CA 0.705 52.752 52.037 0.015 0.000 0.759 86 A CB 0.149 19.162 19.000 0.021 0.000 0.857 86 A HN 0.506 nan 8.150 nan 0.000 0.468 87 M N 0.245 119.823 119.600 -0.037 0.000 2.664 87 M HA 0.420 4.899 4.480 -0.001 0.000 0.314 87 M C -2.906 173.180 176.300 -0.356 0.000 1.200 87 M CA -2.705 52.499 55.300 -0.160 0.000 0.916 87 M CB 1.013 33.499 32.600 -0.190 0.000 1.717 87 M HN -0.117 nan 8.290 nan 0.000 0.470 88 P HA 0.342 nan 4.420 nan 0.000 0.276 88 P C -1.097 175.832 177.300 -0.619 0.000 1.244 88 P CA 0.183 63.089 63.100 -0.323 0.000 0.801 88 P CB 0.968 32.573 31.700 -0.158 0.000 1.006 89 H N 0.262 119.344 119.070 0.020 0.000 2.966 89 H HA 0.461 5.016 4.556 -0.001 0.000 0.330 89 H C -0.047 175.296 175.328 0.024 0.000 1.292 89 H CA -0.297 55.760 56.048 0.014 0.000 1.127 89 H CB 2.027 31.783 29.762 -0.011 0.000 1.863 89 H HN 0.569 nan 8.280 nan 0.000 0.543 90 N N -0.927 117.890 118.700 0.194 0.000 3.378 90 N HA 0.400 5.139 4.740 -0.001 0.000 0.294 90 N C -1.880 173.763 175.510 0.223 0.000 1.544 90 N CA -0.688 52.459 53.050 0.162 0.000 0.872 90 N CB 1.791 40.334 38.487 0.093 0.000 1.670 90 N HN 0.374 nan 8.380 nan 0.000 0.551 91 V N -0.331 119.680 119.914 0.162 0.000 2.733 91 V HA 0.525 4.644 4.120 -0.001 0.000 0.306 91 V C -1.828 174.248 176.094 -0.030 0.000 1.084 91 V CA -0.544 61.808 62.300 0.087 0.000 0.905 91 V CB 1.703 33.529 31.823 0.006 0.000 1.010 91 V HN 0.916 nan 8.190 nan 0.000 0.424 92 D N 5.654 125.945 120.400 -0.182 0.000 2.414 92 D HA 0.361 5.000 4.640 -0.001 0.000 0.232 92 D C -1.079 175.032 176.300 -0.315 0.000 1.070 92 D CA -0.179 53.694 54.000 -0.212 0.000 0.839 92 D CB 0.921 41.557 40.800 -0.275 0.000 1.079 92 D HN 0.295 nan 8.370 nan 0.000 0.521 93 F N 3.147 122.970 119.950 -0.213 0.000 2.390 93 F HA 0.236 4.762 4.527 -0.001 0.000 0.361 93 F C 1.927 177.637 175.800 -0.149 0.000 1.124 93 F CA -0.441 57.421 58.000 -0.231 0.000 1.149 93 F CB 0.964 39.644 39.000 -0.533 0.000 1.160 93 F HN 0.517 nan 8.300 nan 0.000 0.501 94 H N 2.181 121.248 119.070 -0.005 0.000 2.489 94 H HA -0.120 4.435 4.556 -0.001 0.000 0.295 94 H C 2.072 177.366 175.328 -0.056 0.000 1.082 94 H CA 0.550 56.630 56.048 0.053 0.000 1.295 94 H CB 0.300 30.185 29.762 0.205 0.000 1.380 94 H HN 0.899 nan 8.280 nan 0.000 0.548 95 G N 0.103 108.788 108.800 -0.191 0.000 2.744 95 G HA2 0.177 4.137 3.960 -0.001 0.000 0.211 95 G HA3 0.177 4.137 3.960 -0.001 0.000 0.211 95 G C 0.437 174.971 174.900 -0.611 0.000 1.143 95 G CA 0.419 44.962 45.100 -0.927 0.000 0.788 95 G HN 0.357 nan 8.290 nan 0.000 0.534 96 A N -0.665 121.813 122.820 -0.571 0.000 2.299 96 A HA 0.777 5.096 4.320 -0.001 0.000 0.332 96 A C -0.304 177.102 177.584 -0.297 0.000 1.131 96 A CA -0.367 51.284 52.037 -0.643 0.000 0.844 96 A CB 1.283 19.521 19.000 -1.270 0.000 1.251 96 A HN 0.040 nan 8.150 nan 0.000 0.486 97 T N 0.622 115.063 114.554 -0.188 0.000 2.792 97 T HA 0.682 5.031 4.350 -0.001 0.000 0.280 97 T C 0.148 174.810 174.700 -0.063 0.000 0.990 97 T CA 0.639 62.682 62.100 -0.096 0.000 0.960 97 T CB 0.986 69.821 68.868 -0.054 0.000 0.939 97 T HN 2.249 nan 8.240 nan 0.000 0.439 98 G N 1.918 110.688 108.800 -0.050 0.000 2.662 98 G HA2 0.372 4.331 3.960 -0.001 0.000 0.686 98 G HA3 0.372 4.331 3.960 -0.001 0.000 0.686 98 G C 0.249 175.133 174.900 -0.026 0.000 1.271 98 G CA -0.281 44.803 45.100 -0.026 0.000 0.816 98 G HN 1.875 nan 8.290 nan 0.000 0.608 99 A N -0.619 122.196 122.820 -0.009 0.000 2.704 99 A HA 0.090 4.410 4.320 -0.001 0.000 0.299 99 A C 1.396 178.978 177.584 -0.003 0.000 1.507 99 A CA 1.612 53.649 52.037 0.000 0.000 0.776 99 A CB -1.927 17.079 19.000 0.010 0.000 1.027 99 A HN 2.565 nan 8.150 nan 0.000 0.475 100 L N -3.767 117.452 121.223 -0.008 0.000 3.739 100 L HA -0.259 4.080 4.340 -0.001 0.000 0.442 100 L C 1.575 178.433 176.870 -0.019 0.000 1.241 100 L CA 0.819 55.655 54.840 -0.007 0.000 0.819 100 L CB -2.053 40.012 42.059 0.010 0.000 1.679 100 L HN 2.305 nan 8.230 nan 0.000 0.889 101 G N -1.315 107.458 108.800 -0.045 0.000 2.168 101 G HA2 0.006 3.965 3.960 -0.001 0.000 0.257 101 G HA3 0.006 3.965 3.960 -0.001 0.000 0.257 101 G C 1.144 176.009 174.900 -0.058 0.000 0.997 101 G CA 0.768 45.821 45.100 -0.078 0.000 0.708 101 G HN 1.921 nan 8.290 nan 0.000 0.520 102 G N -1.772 107.017 108.800 -0.017 0.000 2.195 102 G HA2 0.153 4.112 3.960 -0.001 0.000 0.224 102 G HA3 0.153 4.112 3.960 -0.001 0.000 0.224 102 G C 1.555 176.491 174.900 0.059 0.000 0.990 102 G CA 1.166 46.291 45.100 0.042 0.000 0.639 102 G HN 1.955 nan 8.290 nan 0.000 0.514 103 A N 0.602 123.442 122.820 0.034 0.000 1.902 103 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 103 A C 2.111 179.719 177.584 0.040 0.000 1.181 103 A CA 2.196 54.257 52.037 0.039 0.000 0.623 103 A CB -0.429 18.586 19.000 0.026 0.000 0.818 103 A HN 0.478 nan 8.150 nan 0.000 0.443 104 K N -0.596 119.823 120.400 0.031 0.000 2.360 104 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 104 K C 0.986 177.607 176.600 0.034 0.000 1.046 104 K CA 0.947 57.250 56.287 0.028 0.000 0.945 104 K CB -0.215 32.298 32.500 0.021 0.000 0.750 104 K HN 0.513 nan 8.250 nan 0.000 0.464 105 L N -0.013 121.238 121.223 0.045 0.000 2.693 105 L HA 0.074 4.413 4.340 -0.001 0.000 0.235 105 L C 0.941 177.849 176.870 0.064 0.000 1.127 105 L CA 0.211 55.081 54.840 0.051 0.000 0.914 105 L CB 0.486 42.578 42.059 0.056 0.000 1.193 105 L HN 0.087 nan 8.230 nan 0.000 0.502 106 T N -5.013 109.584 114.554 0.072 0.000 3.288 106 T HA 0.216 4.565 4.350 -0.001 0.000 0.293 106 T C 0.432 175.180 174.700 0.080 0.000 1.008 106 T CA -0.518 61.635 62.100 0.088 0.000 0.929 106 T CB -0.289 68.652 68.868 0.121 0.000 1.152 106 T HN -0.051 nan 8.240 nan 0.000 0.517 107 N N 3.281 122.015 118.700 0.056 0.000 2.416 107 N HA 0.238 4.977 4.740 -0.001 0.000 0.271 107 N C -0.173 175.362 175.510 0.042 0.000 1.245 107 N CA 0.163 53.237 53.050 0.042 0.000 0.940 107 N CB 1.272 39.772 38.487 0.022 0.000 1.175 107 N HN 0.531 nan 8.380 nan 0.000 0.483 108 V N 0.601 120.546 119.914 0.053 0.000 2.407 108 V HA 0.448 4.567 4.120 -0.001 0.000 0.291 108 V C 0.207 176.322 176.094 0.036 0.000 1.018 108 V CA -1.281 61.051 62.300 0.053 0.000 0.842 108 V CB 1.405 33.275 31.823 0.079 0.000 0.996 108 V HN 0.313 nan 8.190 nan 0.000 0.426 109 N N 4.459 123.169 118.700 0.017 0.000 2.424 109 N HA 0.395 5.134 4.740 -0.001 0.000 0.257 109 N C -2.672 172.852 175.510 0.022 0.000 1.250 109 N CA -1.350 51.701 53.050 0.002 0.000 0.946 109 N CB 0.580 39.065 38.487 -0.003 0.000 1.175 109 N HN 0.427 nan 8.380 nan 0.000 0.477 110 P HA 0.058 nan 4.420 nan 0.000 0.265 110 P C 0.724 178.039 177.300 0.025 0.000 1.193 110 P CA 0.709 63.828 63.100 0.031 0.000 0.765 110 P CB 0.283 31.996 31.700 0.022 0.000 0.823 111 G N 1.184 110.001 108.800 0.029 0.000 2.176 111 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.253 111 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.253 111 G C -0.100 174.816 174.900 0.027 0.000 0.979 111 G CA -0.208 44.906 45.100 0.024 0.000 0.641 111 G HN 0.562 nan 8.290 nan 0.000 0.530 112 E N -0.315 119.905 120.200 0.034 0.000 2.336 112 E HA 0.622 4.971 4.350 -0.001 0.000 0.267 112 E C -0.056 176.572 176.600 0.045 0.000 0.906 112 E CA -0.765 55.656 56.400 0.035 0.000 0.781 112 E CB 1.558 31.278 29.700 0.033 0.000 1.261 112 E HN 0.552 nan 8.360 nan 0.000 0.436 113 Q N -0.100 119.727 119.800 0.044 0.000 2.501 113 Q HA 0.863 5.202 4.340 -0.001 0.000 0.288 113 Q C -1.694 174.338 176.000 0.052 0.000 1.051 113 Q CA -1.142 54.693 55.803 0.053 0.000 0.788 113 Q CB 2.300 31.068 28.738 0.049 0.000 1.469 113 Q HN 0.481 nan 8.270 nan 0.000 0.416 114 A N 0.614 123.472 122.820 0.062 0.000 2.594 114 A HA 0.843 5.163 4.320 -0.001 0.000 0.291 114 A C -1.221 176.403 177.584 0.067 0.000 1.105 114 A CA -0.636 51.438 52.037 0.061 0.000 0.694 114 A CB 2.343 21.382 19.000 0.066 0.000 1.291 114 A HN 0.623 nan 8.150 nan 0.000 0.410 115 T N 1.118 115.708 114.554 0.059 0.000 2.879 115 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 115 T C -1.279 173.456 174.700 0.058 0.000 0.993 115 T CA -0.198 61.935 62.100 0.056 0.000 0.975 115 T CB 1.077 69.968 68.868 0.038 0.000 0.981 115 T HN 0.803 nan 8.240 nan 0.000 0.439 116 L N 2.920 124.185 121.223 0.070 0.000 2.365 116 L HA 0.734 5.073 4.340 -0.001 0.000 0.273 116 L C -0.484 176.414 176.870 0.046 0.000 1.000 116 L CA -0.611 54.281 54.840 0.086 0.000 0.819 116 L CB 1.562 43.711 42.059 0.151 0.000 1.284 116 L HN 0.532 nan 8.230 nan 0.000 0.418 117 R N 4.227 124.754 120.500 0.045 0.000 2.534 117 R HA 0.673 5.012 4.340 -0.001 0.000 0.301 117 R C -1.813 174.545 176.300 0.096 0.000 0.961 117 R CA -0.536 55.554 56.100 -0.016 0.000 0.871 117 R CB 1.321 31.599 30.300 -0.036 0.000 1.170 117 R HN 0.678 nan 8.270 nan 0.000 0.446 118 F N 0.378 120.298 119.950 -0.050 0.000 2.626 118 F HA 0.490 5.016 4.527 -0.001 0.000 0.311 118 F C -1.162 174.580 175.800 -0.097 0.000 1.088 118 F CA -1.297 56.666 58.000 -0.061 0.000 0.949 118 F CB 1.187 40.092 39.000 -0.158 0.000 1.322 118 F HN 0.255 nan 8.300 nan 0.000 0.461 119 K N 2.018 122.427 120.400 0.015 0.000 2.312 119 K HA 0.647 4.966 4.320 -0.001 0.000 0.287 119 K C -0.331 176.164 176.600 -0.174 0.000 1.062 119 K CA -0.388 55.651 56.287 -0.414 0.000 0.934 119 K CB 1.010 33.252 32.500 -0.431 0.000 1.027 119 K HN 0.910 nan 8.250 nan 0.000 0.478 120 A N 4.828 127.475 122.820 -0.288 0.000 3.004 120 A HA 0.068 4.387 4.320 -0.001 0.000 0.286 120 A C 0.078 177.576 177.584 -0.144 0.000 1.632 120 A CA -0.477 51.472 52.037 -0.147 0.000 1.339 120 A CB -0.352 18.555 19.000 -0.156 0.000 1.136 120 A HN 0.881 nan 8.150 nan 0.000 0.577 121 D N 0.298 120.623 120.400 -0.125 0.000 2.339 121 D HA 0.028 4.667 4.640 -0.001 0.000 0.217 121 D C 0.388 176.676 176.300 -0.021 0.000 1.050 121 D CA 0.281 54.230 54.000 -0.085 0.000 0.856 121 D CB 0.100 40.850 40.800 -0.084 0.000 0.922 121 D HN 0.484 nan 8.370 nan 0.000 0.518 122 R N 0.178 120.677 120.500 -0.003 0.000 2.575 122 R HA 0.428 4.767 4.340 -0.001 0.000 0.293 122 R C -0.539 175.894 176.300 0.222 0.000 0.983 122 R CA -0.644 55.521 56.100 0.109 0.000 0.887 122 R CB 2.000 32.400 30.300 0.165 0.000 1.184 122 R HN 0.073 nan 8.270 nan 0.000 0.445 123 S N 1.038 116.863 115.700 0.208 0.000 2.584 123 S HA 0.843 5.312 4.470 -0.001 0.000 0.273 123 S C 0.437 175.094 174.600 0.096 0.000 1.311 123 S CA 0.143 58.480 58.200 0.228 0.000 1.034 123 S CB 1.647 64.977 63.200 0.217 0.000 0.939 123 S HN 0.922 nan 8.310 nan 0.000 0.513 124 G N 1.026 109.763 108.800 -0.105 0.000 2.359 124 G HA2 0.340 4.299 3.960 -0.001 0.000 0.314 124 G HA3 0.340 4.299 3.960 -0.001 0.000 0.314 124 G C -0.622 173.907 174.900 -0.618 0.000 1.364 124 G CA -0.427 44.111 45.100 -0.938 0.000 0.978 124 G HN 1.444 nan 8.290 nan 0.000 0.615 125 T N -1.416 112.662 114.554 -0.793 0.000 2.806 125 T HA 0.728 5.077 4.350 -0.001 0.000 0.290 125 T C -0.752 173.685 174.700 -0.438 0.000 0.966 125 T CA -0.348 61.543 62.100 -0.347 0.000 1.060 125 T CB 1.035 69.756 68.868 -0.246 0.000 0.927 125 T HN 0.675 nan 8.240 nan 0.000 0.485 126 F N 1.326 121.242 119.950 -0.057 0.000 2.547 126 F HA 0.477 5.003 4.527 -0.001 0.000 0.316 126 F C 0.006 175.779 175.800 -0.045 0.000 1.121 126 F CA -1.354 56.645 58.000 -0.002 0.000 0.911 126 F CB 1.882 40.924 39.000 0.070 0.000 1.179 126 F HN 0.379 nan 8.300 nan 0.000 0.443 127 V N 3.610 123.523 119.914 -0.002 0.000 2.740 127 V HA 0.018 4.137 4.120 -0.001 0.000 0.303 127 V C -0.540 175.362 176.094 -0.321 0.000 1.054 127 V CA -0.100 62.040 62.300 -0.266 0.000 1.106 127 V CB 0.203 31.771 31.823 -0.425 0.000 0.957 127 V HN 0.633 nan 8.190 nan 0.000 0.486 128 Y N 3.441 123.523 120.300 -0.363 0.000 2.468 128 Y HA 0.857 5.407 4.550 -0.001 0.000 0.342 128 Y C -0.398 175.270 175.900 -0.388 0.000 1.021 128 Y CA -1.287 56.456 58.100 -0.596 0.000 1.079 128 Y CB 1.305 39.111 38.460 -1.090 0.000 1.226 128 Y HN 0.854 nan 8.280 nan 0.000 0.460 129 H N 0.237 119.208 119.070 -0.166 0.000 3.017 129 H HA 0.504 5.059 4.556 -0.001 0.000 0.346 129 H C -1.362 174.094 175.328 0.214 0.000 1.286 129 H CA -1.590 54.484 56.048 0.044 0.000 1.120 129 H CB 0.722 30.480 29.762 -0.006 0.000 1.860 129 H HN 1.093 nan 8.280 nan 0.000 0.542 130 C N 1.364 120.974 119.300 0.516 0.000 2.676 130 C HA 0.702 5.161 4.460 -0.001 0.000 0.416 130 C C 0.791 175.982 174.990 0.334 0.000 1.299 130 C CA 0.736 59.973 59.018 0.365 0.000 2.048 130 C CB -1.094 26.805 27.740 0.264 0.000 2.713 130 C HN 0.927 nan 8.230 nan 0.000 0.624 131 A N 6.739 129.666 122.820 0.178 0.000 3.422 131 A HA 0.469 4.788 4.320 -0.001 0.000 0.271 131 A C -2.737 174.854 177.584 0.013 0.000 1.104 131 A CA -0.629 51.487 52.037 0.132 0.000 0.899 131 A CB 0.206 19.313 19.000 0.178 0.000 1.309 131 A HN 0.760 nan 8.150 nan 0.000 0.580 132 P HA 0.196 nan 4.420 nan 0.000 0.276 132 P C -0.117 177.130 177.300 -0.087 0.000 1.235 132 P CA 0.093 63.106 63.100 -0.144 0.000 0.772 132 P CB 0.780 32.276 31.700 -0.341 0.000 0.871 133 E N 2.086 122.261 120.200 -0.042 0.000 2.529 133 E HA 0.171 4.520 4.350 -0.001 0.000 0.259 133 E C 1.251 177.845 176.600 -0.011 0.000 0.966 133 E CA 1.125 57.517 56.400 -0.013 0.000 0.937 133 E CB -0.535 29.162 29.700 -0.006 0.000 0.923 133 E HN 0.790 nan 8.360 nan 0.000 0.468 134 G N 3.907 112.716 108.800 0.015 0.000 2.179 134 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 134 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 134 G C 0.525 175.469 174.900 0.072 0.000 0.977 134 G CA 0.554 45.674 45.100 0.033 0.000 0.641 134 G HN 0.585 nan 8.290 nan 0.000 0.533 135 M N 0.218 119.860 119.600 0.071 0.000 3.039 135 M HA 0.295 4.774 4.480 -0.001 0.000 0.442 135 M C 1.634 178.041 176.300 0.179 0.000 1.408 135 M CA -0.119 55.291 55.300 0.183 0.000 0.804 135 M CB 1.164 33.886 32.600 0.203 0.000 1.471 135 M HN 0.023 nan 8.290 nan 0.000 0.516 136 V N 1.035 121.018 119.914 0.116 0.000 2.233 136 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 136 V C -0.742 175.447 176.094 0.158 0.000 1.050 136 V CA 2.019 64.385 62.300 0.111 0.000 1.010 136 V CB -1.548 30.333 31.823 0.097 0.000 0.637 136 V HN 0.325 nan 8.190 nan 0.000 0.444 137 P HA -0.196 nan 4.420 nan 0.000 0.215 137 P C 1.378 178.824 177.300 0.243 0.000 1.153 137 P CA 1.644 64.825 63.100 0.135 0.000 0.853 137 P CB -0.187 31.562 31.700 0.083 0.000 0.788 138 W N 0.457 121.839 121.300 0.137 0.000 2.358 138 W HA -0.164 4.496 4.660 -0.001 0.000 0.303 138 W C 2.359 178.998 176.519 0.200 0.000 1.208 138 W CA 1.604 59.054 57.345 0.175 0.000 1.274 138 W CB -1.354 28.278 29.460 0.288 0.000 1.138 138 W HN 0.133 nan 8.180 nan 0.000 0.515 139 H N -1.302 117.754 119.070 -0.024 0.000 2.389 139 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 139 H C 2.167 177.450 175.328 -0.075 0.000 1.081 139 H CA 1.832 57.768 56.048 -0.186 0.000 1.345 139 H CB -0.282 29.444 29.762 -0.061 0.000 1.393 139 H HN 0.012 nan 8.280 nan 0.000 0.520 140 V N 1.165 121.163 119.914 0.139 0.000 2.270 140 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 140 V C 2.816 178.986 176.094 0.127 0.000 1.043 140 V CA 1.675 64.033 62.300 0.097 0.000 1.014 140 V CB -0.493 31.321 31.823 -0.015 0.000 0.645 140 V HN 0.393 nan 8.190 nan 0.000 0.447 141 V N -2.245 117.757 119.914 0.147 0.000 2.970 141 V HA -0.067 4.052 4.120 -0.001 0.000 0.260 141 V C 1.963 178.163 176.094 0.176 0.000 1.100 141 V CA 1.926 64.362 62.300 0.226 0.000 1.122 141 V CB -0.493 31.515 31.823 0.310 0.000 0.721 141 V HN 0.461 nan 8.190 nan 0.000 0.483 142 S N 0.631 116.352 115.700 0.034 0.000 2.562 142 S HA 0.416 4.885 4.470 -0.001 0.000 0.221 142 S C 1.530 176.043 174.600 -0.145 0.000 0.975 142 S CA 0.923 59.067 58.200 -0.094 0.000 0.918 142 S CB 0.341 63.343 63.200 -0.329 0.000 0.772 142 S HN 1.284 nan 8.310 nan 0.000 0.531 143 G N 0.876 109.636 108.800 -0.066 0.000 2.273 143 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.162 143 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.162 143 G C -0.089 174.816 174.900 0.008 0.000 1.006 143 G CA -0.665 44.339 45.100 -0.159 0.000 0.704 143 G HN 0.422 nan 8.290 nan 0.000 0.487 144 Q N 1.661 121.494 119.800 0.055 0.000 3.027 144 Q HA 0.492 4.832 4.340 -0.001 0.000 0.260 144 Q C 0.123 176.351 176.000 0.380 0.000 1.379 144 Q CA 0.500 56.388 55.803 0.141 0.000 1.038 144 Q CB 0.261 28.957 28.738 -0.070 0.000 1.578 144 Q HN 0.640 nan 8.270 nan 0.000 0.571 145 S N -1.214 114.676 115.700 0.317 0.000 2.550 145 S HA 0.920 5.389 4.470 -0.001 0.000 0.270 145 S C -0.346 174.086 174.600 -0.280 0.000 1.145 145 S CA -0.506 57.692 58.200 -0.004 0.000 0.852 145 S CB 2.196 65.380 63.200 -0.027 0.000 1.119 145 S HN 0.373 nan 8.310 nan 0.000 0.465 146 G N 0.153 108.355 108.800 -0.997 0.000 2.706 146 G HA2 0.690 4.649 3.960 -0.001 0.000 0.307 146 G HA3 0.690 4.649 3.960 -0.001 0.000 0.307 146 G C -1.548 172.844 174.900 -0.848 0.000 1.307 146 G CA -0.611 43.928 45.100 -0.935 0.000 0.790 146 G HN 0.873 nan 8.290 nan 0.000 0.503 147 T N 0.342 114.721 114.554 -0.292 0.000 2.841 147 T HA 0.527 4.876 4.350 -0.001 0.000 0.283 147 T C -1.097 173.741 174.700 0.230 0.000 1.000 147 T CA -0.274 61.813 62.100 -0.022 0.000 0.977 147 T CB 1.760 70.614 68.868 -0.024 0.000 0.979 147 T HN 0.542 nan 8.240 nan 0.000 0.446 148 L N 3.895 125.291 121.223 0.289 0.000 2.265 148 L HA 0.652 4.992 4.340 -0.001 0.000 0.289 148 L C -0.406 176.587 176.870 0.205 0.000 1.033 148 L CA -0.452 54.538 54.840 0.250 0.000 0.814 148 L CB 0.843 43.112 42.059 0.351 0.000 1.203 148 L HN 0.719 nan 8.230 nan 0.000 0.423 149 M N 5.733 125.395 119.600 0.103 0.000 2.113 149 M HA 0.482 4.962 4.480 -0.001 0.000 0.352 149 M C -1.398 174.955 176.300 0.088 0.000 1.170 149 M CA -0.513 54.843 55.300 0.092 0.000 1.053 149 M CB 0.985 33.595 32.600 0.017 0.000 1.601 149 M HN 0.420 nan 8.290 nan 0.000 0.459 150 V N 7.206 127.226 119.914 0.177 0.000 2.313 150 V HA 0.353 4.472 4.120 -0.001 0.000 0.278 150 V C -0.162 176.051 176.094 0.197 0.000 1.017 150 V CA -0.641 61.742 62.300 0.140 0.000 0.823 150 V CB 0.882 32.808 31.823 0.172 0.000 1.010 150 V HN 0.808 nan 8.190 nan 0.000 0.443 151 L N 7.260 128.521 121.223 0.064 0.000 2.350 151 L HA 0.442 4.782 4.340 -0.001 0.000 0.275 151 L C -2.181 174.759 176.870 0.117 0.000 1.099 151 L CA -1.729 53.148 54.840 0.062 0.000 0.808 151 L CB 1.283 43.311 42.059 -0.052 0.000 1.149 151 L HN 0.381 nan 8.230 nan 0.000 0.442 152 P HA 0.089 nan 4.420 nan 0.000 0.268 152 P C 0.078 177.446 177.300 0.112 0.000 1.205 152 P CA -0.261 62.889 63.100 0.083 0.000 0.771 152 P CB 0.606 32.321 31.700 0.025 0.000 0.858 153 R N 1.561 122.116 120.500 0.091 0.000 2.159 153 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 153 R C 0.892 177.193 176.300 0.001 0.000 1.131 153 R CA 1.459 57.586 56.100 0.045 0.000 0.982 153 R CB -0.213 30.088 30.300 0.001 0.000 0.868 153 R HN 0.463 nan 8.270 nan 0.000 0.453 154 D N -0.469 119.933 120.400 0.003 0.000 2.358 154 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 154 D C -0.029 176.257 176.300 -0.023 0.000 1.123 154 D CA 0.723 54.713 54.000 -0.017 0.000 0.833 154 D CB 0.312 41.102 40.800 -0.017 0.000 0.946 154 D HN 0.394 nan 8.370 nan 0.000 0.505 155 G N 0.045 108.837 108.800 -0.014 0.000 2.828 155 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.463 155 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.463 155 G C -0.328 174.510 174.900 -0.104 0.000 1.394 155 G CA -0.405 44.663 45.100 -0.054 0.000 0.862 155 G HN 0.266 nan 8.290 nan 0.000 0.540 156 L N 0.434 121.561 121.223 -0.160 0.000 2.439 156 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 156 L C 0.650 177.485 176.870 -0.058 0.000 1.179 156 L CA -0.229 54.492 54.840 -0.198 0.000 0.828 156 L CB 0.622 42.531 42.059 -0.249 0.000 1.106 156 L HN 0.461 nan 8.230 nan 0.000 0.467 157 K N 1.377 121.782 120.400 0.008 0.000 2.426 157 K HA 0.330 4.650 4.320 -0.001 0.000 0.251 157 K C -1.045 175.504 176.600 -0.085 0.000 0.941 157 K CA -0.853 55.417 56.287 -0.029 0.000 0.808 157 K CB 2.283 34.773 32.500 -0.017 0.000 1.265 157 K HN 0.597 nan 8.250 nan 0.000 0.432 158 D N 0.925 121.139 120.400 -0.311 0.000 2.433 158 D HA 0.185 4.825 4.640 -0.001 0.000 0.255 158 D C -1.729 174.349 176.300 -0.371 0.000 1.226 158 D CA -1.549 52.057 54.000 -0.656 0.000 1.015 158 D CB 0.237 40.464 40.800 -0.955 0.000 1.091 158 D HN 0.067 nan 8.370 nan 0.000 0.527 159 P HA -0.054 nan 4.420 nan 0.000 0.220 159 P C 0.360 177.616 177.300 -0.073 0.000 1.148 159 P CA 1.156 64.173 63.100 -0.139 0.000 0.803 159 P CB 0.161 31.826 31.700 -0.059 0.000 0.782 160 E N -1.553 118.598 120.200 -0.082 0.000 2.465 160 E HA 0.266 4.615 4.350 -0.001 0.000 0.191 160 E C 1.398 177.972 176.600 -0.043 0.000 1.053 160 E CA 0.524 56.900 56.400 -0.040 0.000 0.869 160 E CB -0.817 28.872 29.700 -0.019 0.000 0.977 160 E HN 0.148 nan 8.360 nan 0.000 0.483 161 G N 0.861 109.623 108.800 -0.063 0.000 2.159 161 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.256 161 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.256 161 G C 0.162 175.030 174.900 -0.054 0.000 0.977 161 G CA 0.212 45.283 45.100 -0.047 0.000 0.652 161 G HN 0.253 nan 8.290 nan 0.000 0.531 162 K N 1.352 121.708 120.400 -0.075 0.000 2.202 162 K HA 0.446 4.765 4.320 -0.001 0.000 0.264 162 K C -2.162 174.395 176.600 -0.072 0.000 1.010 162 K CA -1.510 54.740 56.287 -0.060 0.000 0.940 162 K CB 0.984 33.455 32.500 -0.047 0.000 0.983 162 K HN 0.097 nan 8.250 nan 0.000 0.475 163 P HA 0.135 nan 4.420 nan 0.000 0.275 163 P C -0.861 176.434 177.300 -0.009 0.000 1.227 163 P CA 0.098 63.181 63.100 -0.028 0.000 0.781 163 P CB 0.676 32.366 31.700 -0.016 0.000 0.906 164 L N 3.106 124.328 121.223 -0.001 0.000 2.333 164 L HA 0.628 4.968 4.340 -0.001 0.000 0.263 164 L C 0.389 177.316 176.870 0.095 0.000 1.014 164 L CA -0.804 54.059 54.840 0.038 0.000 0.820 164 L CB 2.093 44.144 42.059 -0.014 0.000 1.352 164 L HN 0.624 nan 8.230 nan 0.000 0.421 165 H N -0.036 119.033 119.070 -0.001 0.000 2.981 165 H HA 0.413 4.969 4.556 -0.001 0.000 0.327 165 H C -2.074 173.278 175.328 0.040 0.000 1.342 165 H CA -0.833 55.170 56.048 -0.075 0.000 1.123 165 H CB 1.581 31.253 29.762 -0.150 0.000 1.851 165 H HN 0.503 nan 8.280 nan 0.000 0.531 166 Y N -0.532 119.737 120.300 -0.053 0.000 2.446 166 Y HA 0.422 4.972 4.550 -0.001 0.000 0.345 166 Y C 0.042 175.993 175.900 0.084 0.000 0.984 166 Y CA -1.111 56.944 58.100 -0.076 0.000 1.058 166 Y CB 1.286 39.724 38.460 -0.036 0.000 1.220 166 Y HN 0.448 nan 8.280 nan 0.000 0.455 167 D N 1.319 121.826 120.400 0.179 0.000 2.333 167 D HA 0.041 4.681 4.640 -0.001 0.000 0.208 167 D C 0.130 176.486 176.300 0.094 0.000 0.984 167 D CA 0.802 54.876 54.000 0.123 0.000 0.873 167 D CB 0.552 41.423 40.800 0.119 0.000 0.935 167 D HN 0.638 nan 8.370 nan 0.000 0.521 168 R N -0.097 120.493 120.500 0.151 0.000 2.594 168 R HA 0.531 4.871 4.340 -0.001 0.000 0.265 168 R C -2.069 174.202 176.300 -0.048 0.000 1.070 168 R CA -0.502 55.599 56.100 0.000 0.000 0.909 168 R CB 1.669 31.920 30.300 -0.082 0.000 1.243 168 R HN -0.086 nan 8.270 nan 0.000 0.455 169 A N 3.117 125.815 122.820 -0.204 0.000 2.386 169 A HA 0.762 5.081 4.320 -0.001 0.000 0.311 169 A C -1.898 175.461 177.584 -0.374 0.000 1.068 169 A CA -0.462 51.416 52.037 -0.264 0.000 0.743 169 A CB 1.102 19.987 19.000 -0.192 0.000 1.258 169 A HN 0.559 nan 8.150 nan 0.000 0.429 170 Y N -0.376 119.897 120.300 -0.044 0.000 2.512 170 Y HA 0.684 5.234 4.550 -0.001 0.000 0.348 170 Y C 0.416 176.277 175.900 -0.065 0.000 0.990 170 Y CA -0.566 57.511 58.100 -0.038 0.000 1.033 170 Y CB 2.683 41.115 38.460 -0.048 0.000 1.259 170 Y HN 0.587 nan 8.280 nan 0.000 0.461 171 T N 3.915 118.549 114.554 0.132 0.000 2.809 171 T HA 0.724 5.073 4.350 -0.001 0.000 0.284 171 T C -1.304 173.376 174.700 -0.033 0.000 0.992 171 T CA -0.365 61.752 62.100 0.027 0.000 0.957 171 T CB -0.075 68.811 68.868 0.030 0.000 0.942 171 T HN 0.403 nan 8.240 nan 0.000 0.439 172 I N 4.321 124.803 120.570 -0.148 0.000 2.418 172 I HA 0.554 4.723 4.170 -0.001 0.000 0.287 172 I C 0.706 176.581 176.117 -0.405 0.000 1.008 172 I CA -0.413 60.699 61.300 -0.314 0.000 1.104 172 I CB 2.023 39.706 38.000 -0.528 0.000 1.264 172 I HN 0.705 nan 8.210 nan 0.000 0.438 173 G N 4.192 112.858 108.800 -0.224 0.000 2.343 173 G HA2 0.564 4.523 3.960 -0.001 0.000 0.319 173 G HA3 0.564 4.523 3.960 -0.001 0.000 0.319 173 G C -1.012 173.734 174.900 -0.257 0.000 1.126 173 G CA -0.381 44.566 45.100 -0.255 0.000 0.889 173 G HN 0.598 nan 8.290 nan 0.000 0.457 174 E N 1.546 121.478 120.200 -0.446 0.000 2.166 174 E HA 0.555 4.904 4.350 -0.001 0.000 0.275 174 E C -1.380 174.947 176.600 -0.456 0.000 0.941 174 E CA -0.730 55.602 56.400 -0.114 0.000 0.784 174 E CB 1.063 30.856 29.700 0.156 0.000 1.115 174 E HN 0.258 nan 8.360 nan 0.000 0.399 175 F N 3.873 123.865 119.950 0.070 0.000 2.496 175 F HA 0.172 4.698 4.527 -0.001 0.000 0.341 175 F C -0.353 175.447 175.800 0.001 0.000 1.134 175 F CA -1.151 56.865 58.000 0.027 0.000 0.968 175 F CB 1.231 40.235 39.000 0.006 0.000 1.205 175 F HN 0.349 nan 8.300 nan 0.000 0.436 176 D N 4.912 125.374 120.400 0.102 0.000 2.339 176 D HA 0.241 4.880 4.640 -0.001 0.000 0.256 176 D C -0.436 175.818 176.300 -0.076 0.000 1.214 176 D CA 0.073 54.065 54.000 -0.013 0.000 0.877 176 D CB 1.147 41.956 40.800 0.016 0.000 1.111 176 D HN 0.393 nan 8.370 nan 0.000 0.478 177 L N 1.743 122.821 121.223 -0.241 0.000 2.330 177 L HA 0.377 4.716 4.340 -0.001 0.000 0.271 177 L C -0.670 175.917 176.870 -0.473 0.000 1.013 177 L CA -1.212 53.518 54.840 -0.184 0.000 0.816 177 L CB 1.213 43.219 42.059 -0.088 0.000 1.287 177 L HN 0.335 nan 8.230 nan 0.000 0.435 178 Y N 2.381 122.741 120.300 0.099 0.000 2.658 178 Y HA 0.369 4.918 4.550 -0.001 0.000 0.362 178 Y C -0.272 175.703 175.900 0.125 0.000 1.017 178 Y CA -0.728 57.438 58.100 0.111 0.000 1.134 178 Y CB 0.543 39.058 38.460 0.091 0.000 1.144 178 Y HN 0.255 nan 8.280 nan 0.000 0.655 179 I N 3.850 124.539 120.570 0.198 0.000 2.352 179 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 179 I C -2.276 174.056 176.117 0.359 0.000 1.036 179 I CA -2.949 58.481 61.300 0.217 0.000 1.336 179 I CB 0.474 38.480 38.000 0.009 0.000 1.407 179 I HN 0.199 nan 8.210 nan 0.000 0.497 180 P HA 0.237 nan 4.420 nan 0.000 0.270 180 P C -0.538 176.922 177.300 0.268 0.000 1.223 180 P CA -0.278 62.991 63.100 0.282 0.000 0.785 180 P CB 0.844 32.714 31.700 0.284 0.000 0.923 181 K N 0.425 120.898 120.400 0.123 0.000 2.328 181 K HA 0.656 4.976 4.320 -0.001 0.000 0.246 181 K C 0.302 176.896 176.600 -0.011 0.000 0.955 181 K CA -0.866 55.416 56.287 -0.010 0.000 0.817 181 K CB 1.972 34.394 32.500 -0.130 0.000 1.208 181 K HN 0.538 nan 8.250 nan 0.000 0.432 182 G N 0.759 109.531 108.800 -0.045 0.000 2.535 182 G HA2 0.238 4.197 3.960 -0.001 0.000 0.303 182 G HA3 0.238 4.197 3.960 -0.001 0.000 0.303 182 G C -1.824 173.052 174.900 -0.040 0.000 1.237 182 G CA -1.217 43.862 45.100 -0.034 0.000 0.986 182 G HN 0.311 nan 8.290 nan 0.000 0.494 183 P HA -0.059 nan 4.420 nan 0.000 0.218 183 P C 1.178 178.456 177.300 -0.038 0.000 1.148 183 P CA 1.420 64.502 63.100 -0.029 0.000 0.822 183 P CB 0.127 31.815 31.700 -0.020 0.000 0.784 184 D N -1.449 118.925 120.400 -0.042 0.000 2.371 184 D HA 0.000 4.639 4.640 -0.001 0.000 0.221 184 D C 1.466 177.726 176.300 -0.066 0.000 0.986 184 D CA 1.036 55.008 54.000 -0.047 0.000 0.899 184 D CB -1.081 39.694 40.800 -0.041 0.000 0.902 184 D HN 0.255 nan 8.370 nan 0.000 0.530 185 G N -0.104 108.644 108.800 -0.087 0.000 2.157 185 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 185 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 185 G C 0.063 174.842 174.900 -0.203 0.000 0.979 185 G CA 0.202 45.224 45.100 -0.131 0.000 0.650 185 G HN 0.498 nan 8.290 nan 0.000 0.529 186 K N -0.291 120.011 120.400 -0.164 0.000 2.098 186 K HA 0.541 4.860 4.320 -0.001 0.000 0.261 186 K C -0.138 176.351 176.600 -0.186 0.000 0.987 186 K CA -0.906 55.278 56.287 -0.171 0.000 0.916 186 K CB 1.007 33.468 32.500 -0.066 0.000 1.039 186 K HN 0.109 nan 8.250 nan 0.000 0.455 187 Y N 1.730 122.036 120.300 0.009 0.000 2.597 187 Y HA -0.024 4.525 4.550 -0.001 0.000 0.336 187 Y C 0.797 176.672 175.900 -0.041 0.000 1.216 187 Y CA 0.364 58.474 58.100 0.017 0.000 1.463 187 Y CB 0.326 38.821 38.460 0.058 0.000 1.303 187 Y HN 0.233 nan 8.280 nan 0.000 0.576 188 K N 2.628 123.080 120.400 0.086 0.000 2.218 188 K HA 0.095 4.414 4.320 -0.001 0.000 0.276 188 K C -0.625 175.812 176.600 -0.271 0.000 1.022 188 K CA -0.563 55.616 56.287 -0.181 0.000 0.946 188 K CB 0.627 32.924 32.500 -0.338 0.000 1.000 188 K HN 0.622 nan 8.250 nan 0.000 0.468 189 D N 2.404 122.601 120.400 -0.338 0.000 2.256 189 D HA 0.181 4.820 4.640 -0.001 0.000 0.240 189 D C -1.213 174.870 176.300 -0.362 0.000 1.062 189 D CA -0.417 53.447 54.000 -0.227 0.000 0.832 189 D CB 0.725 41.469 40.800 -0.093 0.000 1.135 189 D HN 0.293 nan 8.370 nan 0.000 0.484 190 Y N 0.947 121.275 120.300 0.045 0.000 2.409 190 Y HA 0.415 4.964 4.550 -0.001 0.000 0.339 190 Y C 1.217 177.140 175.900 0.040 0.000 1.033 190 Y CA -0.826 57.303 58.100 0.048 0.000 1.094 190 Y CB 2.118 40.618 38.460 0.066 0.000 1.210 190 Y HN 0.492 nan 8.280 nan 0.000 0.456 191 A N 1.248 124.181 122.820 0.190 0.000 1.968 191 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 191 A C 0.923 178.575 177.584 0.114 0.000 1.169 191 A CA 1.610 53.717 52.037 0.116 0.000 0.638 191 A CB -0.515 18.535 19.000 0.084 0.000 0.812 191 A HN 0.714 nan 8.150 nan 0.000 0.446 192 T N -4.944 109.694 114.554 0.140 0.000 2.901 192 T HA 0.484 4.833 4.350 -0.001 0.000 0.293 192 T C 0.639 175.410 174.700 0.118 0.000 1.084 192 T CA -0.199 61.965 62.100 0.106 0.000 1.008 192 T CB 1.088 70.006 68.868 0.084 0.000 1.170 192 T HN 0.128 nan 8.240 nan 0.000 0.509 193 L N 1.852 123.137 121.223 0.104 0.000 2.012 193 L HA 0.112 4.452 4.340 -0.001 0.000 0.210 193 L C 2.749 179.763 176.870 0.240 0.000 1.073 193 L CA 2.703 57.631 54.840 0.147 0.000 0.748 193 L CB -1.384 40.723 42.059 0.080 0.000 0.891 193 L HN 0.956 nan 8.230 nan 0.000 0.431 194 A N -1.295 121.634 122.820 0.182 0.000 1.972 194 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 194 A C 2.254 179.862 177.584 0.040 0.000 1.169 194 A CA 1.683 53.807 52.037 0.146 0.000 0.635 194 A CB -0.633 18.415 19.000 0.080 0.000 0.810 194 A HN 0.612 nan 8.150 nan 0.000 0.446 195 E N 0.089 120.304 120.200 0.025 0.000 2.274 195 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 195 E C 2.101 178.530 176.600 -0.286 0.000 0.996 195 E CA 0.949 57.339 56.400 -0.017 0.000 0.840 195 E CB -0.044 29.726 29.700 0.116 0.000 0.772 195 E HN 0.810 nan 8.360 nan 0.000 0.491 196 S N -0.380 115.028 115.700 -0.487 0.000 2.481 196 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 196 S C 1.836 176.139 174.600 -0.495 0.000 0.996 196 S CA 0.277 57.891 58.200 -0.977 0.000 0.942 196 S CB -0.331 62.539 63.200 -0.549 0.000 0.768 196 S HN 0.397 nan 8.310 nan 0.000 0.520 197 Y N 2.888 122.885 120.300 -0.505 0.000 2.114 197 Y HA 0.052 4.601 4.550 -0.001 0.000 0.284 197 Y C 2.479 178.053 175.900 -0.544 0.000 1.143 197 Y CA 1.448 59.071 58.100 -0.795 0.000 1.135 197 Y CB -1.117 36.774 38.460 -0.949 0.000 0.980 197 Y HN 0.263 nan 8.280 nan 0.000 0.499 198 G N -0.182 108.373 108.800 -0.408 0.000 2.421 198 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 198 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 198 G C 1.312 176.023 174.900 -0.315 0.000 1.171 198 G CA 1.191 46.067 45.100 -0.375 0.000 0.775 198 G HN 0.425 nan 8.290 nan 0.000 0.543 199 D N 0.131 120.412 120.400 -0.198 0.000 2.144 199 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 199 D C 2.701 178.936 176.300 -0.109 0.000 0.984 199 D CA 1.342 55.293 54.000 -0.081 0.000 0.834 199 D CB -0.570 40.277 40.800 0.079 0.000 0.955 199 D HN 0.221 nan 8.370 nan 0.000 0.465 200 T N 0.485 114.917 114.554 -0.204 0.000 2.777 200 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 200 T C 2.235 176.810 174.700 -0.207 0.000 1.040 200 T CA 0.592 62.610 62.100 -0.136 0.000 1.141 200 T CB -0.238 68.558 68.868 -0.120 0.000 0.868 200 T HN -0.022 nan 8.240 nan 0.000 0.444 201 V N 1.691 121.350 119.914 -0.425 0.000 2.407 201 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 201 V C 2.743 178.703 176.094 -0.223 0.000 1.055 201 V CA 1.414 63.483 62.300 -0.385 0.000 1.049 201 V CB -0.570 30.910 31.823 -0.572 0.000 0.662 201 V HN 0.399 nan 8.190 nan 0.000 0.455 202 Q N -0.312 119.383 119.800 -0.174 0.000 2.084 202 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 202 Q C 2.386 178.362 176.000 -0.040 0.000 0.978 202 Q CA 1.523 57.271 55.803 -0.092 0.000 0.844 202 Q CB -0.711 27.989 28.738 -0.064 0.000 0.898 202 Q HN 0.575 nan 8.270 nan 0.000 0.426 203 V N 0.879 120.792 119.914 -0.002 0.000 2.343 203 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 203 V C 2.381 178.516 176.094 0.068 0.000 1.051 203 V CA 1.669 64.025 62.300 0.093 0.000 1.036 203 V CB -0.613 31.326 31.823 0.193 0.000 0.654 203 V HN 0.300 nan 8.190 nan 0.000 0.451 204 M N -0.575 118.954 119.600 -0.119 0.000 2.106 204 M HA -0.232 4.247 4.480 -0.001 0.000 0.259 204 M C 2.396 178.551 176.300 -0.242 0.000 1.068 204 M CA 1.951 56.984 55.300 -0.444 0.000 1.100 204 M CB -0.504 31.831 32.600 -0.441 0.000 1.351 204 M HN 0.167 nan 8.290 nan 0.000 0.404 205 R N -0.354 120.066 120.500 -0.133 0.000 2.193 205 R HA -0.102 4.237 4.340 -0.001 0.000 0.229 205 R C 2.156 178.439 176.300 -0.028 0.000 1.110 205 R CA 1.724 57.777 56.100 -0.078 0.000 0.988 205 R CB -0.611 29.649 30.300 -0.066 0.000 0.871 205 R HN 0.558 nan 8.270 nan 0.000 0.458 206 T N -1.874 112.683 114.554 0.005 0.000 3.085 206 T HA 0.055 4.404 4.350 -0.001 0.000 0.263 206 T C 1.175 175.917 174.700 0.071 0.000 1.127 206 T CA 0.343 62.469 62.100 0.043 0.000 1.103 206 T CB -0.109 68.799 68.868 0.067 0.000 0.921 206 T HN 0.309 nan 8.240 nan 0.000 0.510 207 L N -0.080 121.194 121.223 0.085 0.000 4.429 207 L HA -0.141 4.198 4.340 -0.001 0.000 0.422 207 L C -0.377 176.628 176.870 0.226 0.000 1.149 207 L CA 0.683 55.606 54.840 0.138 0.000 0.972 207 L CB -2.878 39.227 42.059 0.076 0.000 2.059 207 L HN 0.355 nan 8.230 nan 0.000 0.870 208 T N 0.780 115.486 114.554 0.254 0.000 2.874 208 T HA 0.483 4.832 4.350 -0.001 0.000 0.321 208 T C -2.174 172.611 174.700 0.141 0.000 1.075 208 T CA -1.145 61.057 62.100 0.171 0.000 0.966 208 T CB 1.503 70.434 68.868 0.104 0.000 1.001 208 T HN -0.090 nan 8.240 nan 0.000 0.476 209 P HA 0.134 nan 4.420 nan 0.000 0.268 209 P C 0.897 178.095 177.300 -0.169 0.000 1.205 209 P CA -0.267 62.576 63.100 -0.427 0.000 0.771 209 P CB 0.704 32.145 31.700 -0.431 0.000 0.858 210 S N 1.122 116.751 115.700 -0.119 0.000 2.414 210 S HA -0.027 4.443 4.470 -0.001 0.000 0.227 210 S C 0.534 175.017 174.600 -0.195 0.000 1.022 210 S CA 0.657 58.854 58.200 -0.004 0.000 0.958 210 S CB -0.583 62.747 63.200 0.216 0.000 0.797 210 S HN 0.556 nan 8.310 nan 0.000 0.493 211 H N -0.528 118.433 119.070 -0.181 0.000 3.012 211 H HA 0.576 5.131 4.556 -0.001 0.000 0.367 211 H C -1.448 173.785 175.328 -0.158 0.000 1.211 211 H CA -0.975 54.977 56.048 -0.161 0.000 1.139 211 H CB 1.784 31.441 29.762 -0.176 0.000 1.838 211 H HN 0.139 nan 8.280 nan 0.000 0.550 212 I N 2.655 123.218 120.570 -0.012 0.000 2.497 212 I HA 0.235 4.404 4.170 -0.001 0.000 0.284 212 I C -0.357 175.733 176.117 -0.046 0.000 1.060 212 I CA -0.970 60.313 61.300 -0.029 0.000 1.071 212 I CB 1.957 39.918 38.000 -0.064 0.000 1.216 212 I HN 0.218 nan 8.210 nan 0.000 0.442 213 V N 1.827 121.767 119.914 0.043 0.000 2.680 213 V HA 0.605 4.724 4.120 -0.001 0.000 0.309 213 V C -0.689 175.556 176.094 0.250 0.000 1.052 213 V CA -0.709 61.615 62.300 0.040 0.000 0.908 213 V CB 2.093 33.938 31.823 0.037 0.000 1.001 213 V HN 0.343 nan 8.190 nan 0.000 0.431 214 F N 3.262 123.235 119.950 0.039 0.000 2.438 214 F HA 0.491 5.017 4.527 -0.001 0.000 0.356 214 F C 1.141 176.985 175.800 0.073 0.000 1.099 214 F CA -0.532 57.499 58.000 0.051 0.000 1.185 214 F CB 0.005 39.006 39.000 0.002 0.000 1.115 214 F HN 0.860 nan 8.300 nan 0.000 0.526 215 N N 1.776 120.671 118.700 0.325 0.000 2.735 215 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 215 N C 0.933 176.468 175.510 0.042 0.000 1.083 215 N CA 1.317 54.467 53.050 0.165 0.000 0.703 215 N CB -1.249 37.304 38.487 0.110 0.000 1.005 215 N HN 1.058 nan 8.380 nan 0.000 0.550 216 G N -1.555 107.235 108.800 -0.018 0.000 2.232 216 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.226 216 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.226 216 G C -0.117 174.728 174.900 -0.092 0.000 0.996 216 G CA 0.638 45.656 45.100 -0.137 0.000 0.626 216 G HN 0.925 nan 8.290 nan 0.000 0.509 217 K N -1.159 119.219 120.400 -0.036 0.000 2.642 217 K HA 0.632 4.952 4.320 -0.001 0.000 0.290 217 K C -0.570 176.009 176.600 -0.036 0.000 1.006 217 K CA -0.904 55.353 56.287 -0.050 0.000 0.869 217 K CB 1.347 33.814 32.500 -0.055 0.000 1.499 217 K HN 0.400 nan 8.250 nan 0.000 0.403 218 V N 1.715 121.604 119.914 -0.042 0.000 2.557 218 V HA 0.220 4.339 4.120 -0.001 0.000 0.301 218 V C 1.447 177.505 176.094 -0.060 0.000 1.026 218 V CA 1.738 64.004 62.300 -0.057 0.000 1.137 218 V CB -0.007 31.797 31.823 -0.031 0.000 0.917 218 V HN 1.090 nan 8.190 nan 0.000 0.484 219 G N 3.992 112.736 108.800 -0.093 0.000 2.148 219 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 219 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 219 G C 0.983 175.851 174.900 -0.052 0.000 0.981 219 G CA 0.465 45.510 45.100 -0.092 0.000 0.670 219 G HN 1.385 nan 8.290 nan 0.000 0.528 220 A N -0.468 122.339 122.820 -0.022 0.000 1.948 220 A HA 0.182 4.502 4.320 -0.001 0.000 0.220 220 A C 1.819 179.411 177.584 0.015 0.000 1.177 220 A CA 1.660 53.702 52.037 0.007 0.000 0.636 220 A CB -0.171 18.851 19.000 0.036 0.000 0.815 220 A HN 1.003 nan 8.150 nan 0.000 0.449 221 L N 1.086 122.323 121.223 0.022 0.000 3.084 221 L HA 0.236 4.575 4.340 -0.001 0.000 0.238 221 L C 0.277 177.137 176.870 -0.016 0.000 1.327 221 L CA -0.059 54.795 54.840 0.022 0.000 1.094 221 L CB -0.378 41.727 42.059 0.077 0.000 1.477 221 L HN 0.479 nan 8.230 nan 0.000 0.514 222 T N -4.340 110.197 114.554 -0.028 0.000 2.865 222 T HA 0.793 5.142 4.350 -0.001 0.000 0.294 222 T C 0.573 175.306 174.700 0.054 0.000 1.119 222 T CA 0.037 62.134 62.100 -0.005 0.000 1.007 222 T CB 2.541 71.330 68.868 -0.132 0.000 1.225 222 T HN 0.343 nan 8.240 nan 0.000 0.515 223 G N 1.313 110.180 108.800 0.111 0.000 2.591 223 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.298 223 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.298 223 G C 1.265 176.202 174.900 0.062 0.000 1.195 223 G CA 1.118 46.266 45.100 0.081 0.000 0.989 223 G HN 1.931 nan 8.290 nan 0.000 0.551 224 A N -0.038 122.809 122.820 0.045 0.000 2.172 224 A HA 0.134 4.454 4.320 -0.001 0.000 0.216 224 A C 1.756 179.362 177.584 0.037 0.000 1.154 224 A CA 1.991 54.051 52.037 0.039 0.000 0.701 224 A CB -0.286 18.734 19.000 0.032 0.000 0.789 224 A HN 0.602 nan 8.150 nan 0.000 0.465 225 N N -0.036 118.684 118.700 0.034 0.000 2.204 225 N HA 0.261 5.000 4.740 -0.001 0.000 0.219 225 N C 0.362 175.881 175.510 0.016 0.000 1.151 225 N CA 0.516 53.581 53.050 0.026 0.000 0.867 225 N CB 0.396 38.896 38.487 0.021 0.000 1.043 225 N HN 0.414 nan 8.380 nan 0.000 0.516 226 A N 1.081 123.922 122.820 0.034 0.000 2.507 226 A HA 0.225 4.544 4.320 -0.001 0.000 0.235 226 A C 0.731 178.293 177.584 -0.037 0.000 1.070 226 A CA -0.021 52.038 52.037 0.037 0.000 0.768 226 A CB 0.224 19.283 19.000 0.099 0.000 1.011 226 A HN 0.249 nan 8.150 nan 0.000 0.502 227 L N 0.909 122.057 121.223 -0.125 0.000 2.464 227 L HA 0.462 4.801 4.340 -0.001 0.000 0.264 227 L C 0.955 177.748 176.870 -0.127 0.000 1.199 227 L CA -0.041 54.593 54.840 -0.343 0.000 0.818 227 L CB 0.573 42.221 42.059 -0.685 0.000 1.102 227 L HN 0.913 nan 8.230 nan 0.000 0.473 228 T N -1.152 113.394 114.554 -0.014 0.000 2.906 228 T HA 0.870 5.220 4.350 -0.001 0.000 0.295 228 T C -0.681 174.104 174.700 0.142 0.000 1.061 228 T CA -0.597 61.546 62.100 0.071 0.000 1.000 228 T CB 2.323 71.246 68.868 0.092 0.000 1.103 228 T HN 0.897 nan 8.240 nan 0.000 0.486 229 A N 1.289 124.104 122.820 -0.008 0.000 2.581 229 A HA 0.874 5.194 4.320 -0.001 0.000 0.290 229 A C -1.213 176.323 177.584 -0.079 0.000 1.119 229 A CA -1.077 50.944 52.037 -0.027 0.000 0.670 229 A CB 1.286 20.215 19.000 -0.118 0.000 1.280 229 A HN 0.905 nan 8.150 nan 0.000 0.425 230 K N -0.291 120.102 120.400 -0.011 0.000 2.375 230 K HA 0.648 4.967 4.320 -0.001 0.000 0.249 230 K C -0.567 176.071 176.600 0.064 0.000 0.942 230 K CA -0.727 55.569 56.287 0.016 0.000 0.806 230 K CB 1.802 34.327 32.500 0.043 0.000 1.227 230 K HN 0.980 nan 8.250 nan 0.000 0.430 231 V N 1.965 121.926 119.914 0.077 0.000 2.644 231 V HA 0.244 4.363 4.120 -0.001 0.000 0.305 231 V C 1.689 177.836 176.094 0.088 0.000 1.053 231 V CA 2.196 64.565 62.300 0.115 0.000 1.186 231 V CB 0.070 31.953 31.823 0.100 0.000 0.895 231 V HN 1.247 nan 8.190 nan 0.000 0.490 232 G N 3.629 112.478 108.800 0.080 0.000 2.213 232 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.236 232 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.236 232 G C 0.155 175.089 174.900 0.057 0.000 0.991 232 G CA 0.233 45.361 45.100 0.048 0.000 0.629 232 G HN 0.735 nan 8.290 nan 0.000 0.517 233 E N 1.212 121.470 120.200 0.097 0.000 2.227 233 E HA 0.551 4.900 4.350 -0.001 0.000 0.282 233 E C -0.334 176.319 176.600 0.088 0.000 1.015 233 E CA -0.197 56.268 56.400 0.109 0.000 0.823 233 E CB 0.632 30.416 29.700 0.140 0.000 1.081 233 E HN 0.091 nan 8.360 nan 0.000 0.396 234 T N 3.659 118.233 114.554 0.033 0.000 2.743 234 T HA 0.274 4.623 4.350 -0.001 0.000 0.293 234 T C -0.385 174.352 174.700 0.062 0.000 0.945 234 T CA -0.661 61.417 62.100 -0.037 0.000 1.030 234 T CB 0.608 69.368 68.868 -0.181 0.000 0.912 234 T HN 0.362 nan 8.240 nan 0.000 0.483 235 V N 3.050 123.015 119.914 0.084 0.000 2.472 235 V HA 0.745 4.864 4.120 -0.001 0.000 0.290 235 V C -0.350 175.787 176.094 0.073 0.000 1.037 235 V CA -1.185 61.194 62.300 0.132 0.000 0.908 235 V CB 1.283 33.270 31.823 0.274 0.000 0.985 235 V HN 0.672 nan 8.190 nan 0.000 0.454 236 L N 5.822 127.035 121.223 -0.015 0.000 2.264 236 L HA 0.591 4.930 4.340 -0.001 0.000 0.289 236 L C -0.570 176.271 176.870 -0.048 0.000 1.044 236 L CA -0.078 54.687 54.840 -0.126 0.000 0.807 236 L CB 0.855 42.568 42.059 -0.577 0.000 1.192 236 L HN 0.749 nan 8.230 nan 0.000 0.425 237 L N 7.112 128.348 121.223 0.022 0.000 2.295 237 L HA 0.471 4.810 4.340 -0.001 0.000 0.281 237 L C -0.450 176.481 176.870 0.100 0.000 1.018 237 L CA -0.346 54.516 54.840 0.037 0.000 0.841 237 L CB 1.063 43.106 42.059 -0.027 0.000 1.218 237 L HN 0.560 nan 8.230 nan 0.000 0.424 238 I N 2.484 123.088 120.570 0.056 0.000 2.342 238 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 238 I C -0.271 175.902 176.117 0.094 0.000 1.010 238 I CA -0.266 61.077 61.300 0.072 0.000 1.308 238 I CB 0.886 38.889 38.000 0.006 0.000 1.400 238 I HN 0.556 nan 8.210 nan 0.000 0.488 239 H N 4.541 123.645 119.070 0.057 0.000 2.727 239 H HA 0.415 4.971 4.556 -0.001 0.000 0.330 239 H C -0.633 174.663 175.328 -0.055 0.000 0.986 239 H CA -0.470 55.587 56.048 0.015 0.000 1.251 239 H CB 1.188 31.016 29.762 0.109 0.000 1.493 239 H HN 0.649 nan 8.280 nan 0.000 0.515 240 S N 4.635 120.299 115.700 -0.059 0.000 2.472 240 S HA 0.402 4.871 4.470 -0.001 0.000 0.303 240 S C -0.669 173.840 174.600 -0.151 0.000 1.099 240 S CA -0.991 57.148 58.200 -0.101 0.000 1.077 240 S CB 2.180 65.272 63.200 -0.181 0.000 1.031 240 S HN 0.629 nan 8.310 nan 0.000 0.487 241 Q N 1.311 121.030 119.800 -0.135 0.000 2.337 241 Q HA 0.494 4.833 4.340 -0.001 0.000 0.260 241 Q C 0.069 175.968 176.000 -0.168 0.000 0.982 241 Q CA -0.433 55.258 55.803 -0.186 0.000 0.734 241 Q CB 1.626 30.298 28.738 -0.111 0.000 1.272 241 Q HN 0.960 nan 8.270 nan 0.000 0.461 242 A N 3.172 125.867 122.820 -0.209 0.000 2.208 242 A HA -0.011 4.308 4.320 -0.001 0.000 0.209 242 A C 1.174 178.686 177.584 -0.120 0.000 1.161 242 A CA 1.319 53.260 52.037 -0.159 0.000 0.782 242 A CB 0.159 19.047 19.000 -0.188 0.000 0.816 242 A HN 0.628 nan 8.150 nan 0.000 0.477 243 N N -1.801 116.849 118.700 -0.084 0.000 2.218 243 N HA 0.152 4.891 4.740 -0.001 0.000 0.224 243 N C 0.129 175.638 175.510 -0.001 0.000 1.248 243 N CA 0.016 53.047 53.050 -0.031 0.000 0.875 243 N CB 0.573 39.069 38.487 0.016 0.000 1.165 243 N HN 0.318 nan 8.380 nan 0.000 0.485 244 R N 0.179 120.668 120.500 -0.019 0.000 2.668 244 R HA 0.267 4.606 4.340 -0.001 0.000 0.272 244 R C -1.510 174.751 176.300 -0.065 0.000 1.019 244 R CA -0.641 55.456 56.100 -0.005 0.000 0.894 244 R CB 0.988 31.314 30.300 0.042 0.000 1.228 244 R HN 0.031 nan 8.270 nan 0.000 0.460 245 D N 1.135 121.492 120.400 -0.071 0.000 2.423 245 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 245 D C -0.146 176.050 176.300 -0.174 0.000 1.142 245 D CA 0.755 54.629 54.000 -0.209 0.000 0.884 245 D CB 1.544 42.294 40.800 -0.083 0.000 1.199 245 D HN 0.418 nan 8.370 nan 0.000 0.438 246 T N -0.406 113.963 114.554 -0.308 0.000 2.843 246 T HA 0.553 4.902 4.350 -0.001 0.000 0.302 246 T C -1.473 173.089 174.700 -0.229 0.000 1.232 246 T CA -1.010 60.976 62.100 -0.191 0.000 1.009 246 T CB 1.097 69.879 68.868 -0.142 0.000 1.254 246 T HN 0.496 nan 8.240 nan 0.000 0.504 247 R N 2.041 122.450 120.500 -0.152 0.000 2.547 247 R HA 0.419 4.758 4.340 -0.001 0.000 0.280 247 R C -3.166 172.922 176.300 -0.353 0.000 1.630 247 R CA -1.830 54.197 56.100 -0.122 0.000 1.470 247 R CB 0.719 31.064 30.300 0.075 0.000 1.178 247 R HN 0.316 nan 8.270 nan 0.000 0.591 248 P HA 0.044 nan 4.420 nan 0.000 0.269 248 P C -1.043 175.615 177.300 -1.070 0.000 1.209 248 P CA 0.135 62.646 63.100 -0.983 0.000 0.776 248 P CB 0.471 31.449 31.700 -1.202 0.000 0.876 249 H N 1.254 119.850 119.070 -0.790 0.000 3.029 249 H HA 0.560 5.116 4.556 -0.001 0.000 0.358 249 H C -1.901 173.358 175.328 -0.115 0.000 1.129 249 H CA -0.830 54.958 56.048 -0.432 0.000 1.230 249 H CB 0.827 30.519 29.762 -0.116 0.000 1.827 249 H HN 0.177 nan 8.280 nan 0.000 0.530 250 L N 6.336 127.295 121.223 -0.440 0.000 2.276 250 L HA 0.439 4.778 4.340 -0.001 0.000 0.286 250 L C -0.943 175.757 176.870 -0.283 0.000 1.024 250 L CA -0.305 54.467 54.840 -0.113 0.000 0.826 250 L CB 0.365 42.405 42.059 -0.031 0.000 1.211 250 L HN 0.631 nan 8.230 nan 0.000 0.422 251 I N 6.139 126.770 120.570 0.102 0.000 2.517 251 I HA 0.207 4.376 4.170 -0.001 0.000 0.285 251 I C 1.465 177.685 176.117 0.171 0.000 1.106 251 I CA 0.702 62.129 61.300 0.210 0.000 1.402 251 I CB 0.272 38.437 38.000 0.274 0.000 1.399 251 I HN 0.923 nan 8.210 nan 0.000 0.535 252 G N 4.272 113.133 108.800 0.102 0.000 2.184 252 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.264 252 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.264 252 G C 0.360 175.376 174.900 0.192 0.000 0.975 252 G CA 0.074 45.238 45.100 0.106 0.000 0.642 252 G HN 1.007 nan 8.290 nan 0.000 0.536 253 G N -1.707 107.069 108.800 -0.040 0.000 3.251 253 G HA2 0.796 4.755 3.960 -0.001 0.000 0.248 253 G HA3 0.796 4.755 3.960 -0.001 0.000 0.248 253 G C -0.880 173.539 174.900 -0.803 0.000 1.320 253 G CA -0.262 44.608 45.100 -0.383 0.000 0.982 253 G HN 0.613 nan 8.290 nan 0.000 0.575 254 H N -2.617 116.063 119.070 -0.650 0.000 2.960 254 H HA 0.541 5.096 4.556 -0.001 0.000 0.323 254 H C -0.016 175.179 175.328 -0.223 0.000 1.326 254 H CA -0.158 55.747 56.048 -0.237 0.000 1.124 254 H CB 1.668 31.395 29.762 -0.058 0.000 1.853 254 H HN 0.791 nan 8.280 nan 0.000 0.536 255 G N 0.352 109.176 108.800 0.039 0.000 2.571 255 G HA2 0.126 4.085 3.960 -0.001 0.000 0.327 255 G HA3 0.126 4.085 3.960 -0.001 0.000 0.327 255 G C -0.179 174.598 174.900 -0.206 0.000 1.008 255 G CA -0.343 44.575 45.100 -0.303 0.000 1.136 255 G HN 0.557 nan 8.290 nan 0.000 0.444 256 D N 2.033 122.373 120.400 -0.101 0.000 2.092 256 D HA -0.066 4.573 4.640 -0.001 0.000 0.193 256 D C 0.007 175.933 176.300 -0.624 0.000 0.994 256 D CA 1.285 55.109 54.000 -0.292 0.000 0.828 256 D CB 0.200 40.886 40.800 -0.190 0.000 0.963 256 D HN 0.575 nan 8.370 nan 0.000 0.450 257 W N -0.498 120.672 121.300 -0.217 0.000 2.900 257 W HA 0.495 5.154 4.660 -0.002 0.000 0.336 257 W C -1.216 175.027 176.519 -0.460 0.000 1.064 257 W CA -0.727 56.401 57.345 -0.363 0.000 1.237 257 W CB 1.758 30.997 29.460 -0.368 0.000 1.391 257 W HN -0.448 nan 8.180 nan 0.000 0.468 258 V N 2.817 122.542 119.914 -0.315 0.000 2.638 258 V HA 0.394 4.513 4.120 -0.001 0.000 0.306 258 V C -0.871 175.040 176.094 -0.305 0.000 1.052 258 V CA -0.971 61.124 62.300 -0.341 0.000 0.885 258 V CB 1.897 33.399 31.823 -0.535 0.000 0.999 258 V HN 0.536 nan 8.190 nan 0.000 0.424 259 W N 4.104 125.400 121.300 -0.006 0.000 2.296 259 W HA 0.305 4.964 4.660 -0.002 0.000 0.333 259 W C 1.202 177.711 176.519 -0.017 0.000 0.931 259 W CA -0.373 56.981 57.345 0.016 0.000 1.538 259 W CB 0.983 30.471 29.460 0.047 0.000 1.417 259 W HN 0.973 nan 8.180 nan 0.000 0.380 260 E N -0.130 120.164 120.200 0.156 0.000 2.150 260 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 260 E C 1.609 178.289 176.600 0.133 0.000 0.985 260 E CA 1.823 58.331 56.400 0.180 0.000 0.814 260 E CB -0.228 29.617 29.700 0.241 0.000 0.752 260 E HN 0.182 nan 8.360 nan 0.000 0.466 261 T N -2.970 111.648 114.554 0.107 0.000 3.113 261 T HA 0.282 4.631 4.350 -0.001 0.000 0.256 261 T C 1.543 176.208 174.700 -0.058 0.000 1.131 261 T CA 0.233 62.356 62.100 0.038 0.000 1.074 261 T CB 0.248 69.143 68.868 0.045 0.000 0.944 261 T HN 0.479 nan 8.240 nan 0.000 0.516 262 G N 1.606 110.380 108.800 -0.044 0.000 2.137 262 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.237 262 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.237 262 G C -0.218 174.329 174.900 -0.589 0.000 1.002 262 G CA -0.203 44.740 45.100 -0.263 0.000 0.702 262 G HN 0.546 nan 8.290 nan 0.000 0.515 263 K N 0.002 120.174 120.400 -0.380 0.000 2.483 263 K HA 0.527 4.846 4.320 -0.001 0.000 0.256 263 K C 0.387 176.843 176.600 -0.240 0.000 0.961 263 K CA -1.185 54.848 56.287 -0.423 0.000 0.873 263 K CB 0.848 33.218 32.500 -0.217 0.000 1.107 263 K HN -0.027 nan 8.250 nan 0.000 0.432 264 F N 0.941 120.702 119.950 -0.315 0.000 2.365 264 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 264 F C 1.988 177.748 175.800 -0.067 0.000 1.090 264 F CA 0.563 58.277 58.000 -0.477 0.000 1.408 264 F CB -0.574 38.116 39.000 -0.517 0.000 1.060 264 F HN 0.630 nan 8.300 nan 0.000 0.534 265 A N -0.730 122.184 122.820 0.157 0.000 2.209 265 A HA -0.024 4.295 4.320 -0.001 0.000 0.212 265 A C 1.019 178.706 177.584 0.171 0.000 1.158 265 A CA 0.270 52.395 52.037 0.148 0.000 0.742 265 A CB -0.670 18.391 19.000 0.101 0.000 0.790 265 A HN 0.163 nan 8.150 nan 0.000 0.472 266 N N 1.135 119.976 118.700 0.235 0.000 2.509 266 N HA 0.323 5.063 4.740 -0.001 0.000 0.287 266 N C -2.990 172.700 175.510 0.301 0.000 1.121 266 N CA -1.463 51.725 53.050 0.230 0.000 0.977 266 N CB 0.690 39.305 38.487 0.213 0.000 1.167 266 N HN 0.087 nan 8.380 nan 0.000 0.476 267 P HA 0.152 nan 4.420 nan 0.000 0.268 267 P C -2.428 174.803 177.300 -0.114 0.000 1.204 267 P CA -0.740 62.381 63.100 0.034 0.000 0.768 267 P CB -0.006 31.699 31.700 0.007 0.000 0.842 268 P HA 0.204 nan 4.420 nan 0.000 0.276 268 P C -0.471 176.744 177.300 -0.140 0.000 1.261 268 P CA -0.240 62.447 63.100 -0.688 0.000 0.800 268 P CB 1.057 31.906 31.700 -1.418 0.000 1.066 269 Q N 0.108 119.842 119.800 -0.111 0.000 2.257 269 Q HA 0.390 4.730 4.340 -0.001 0.000 0.262 269 Q C 0.232 176.162 176.000 -0.117 0.000 0.997 269 Q CA -0.723 55.062 55.803 -0.029 0.000 0.873 269 Q CB 2.030 30.733 28.738 -0.057 0.000 1.312 269 Q HN 0.469 nan 8.270 nan 0.000 0.450 270 R N 0.221 120.556 120.500 -0.276 0.000 2.787 270 R HA 0.418 4.757 4.340 -0.001 0.000 0.271 270 R C -0.732 175.345 176.300 -0.372 0.000 0.993 270 R CA -0.612 55.121 56.100 -0.612 0.000 0.993 270 R CB 0.993 30.622 30.300 -1.119 0.000 1.155 270 R HN 0.517 nan 8.270 nan 0.000 0.486 271 D N 0.084 120.254 120.400 -0.382 0.000 3.012 271 D HA -0.148 4.491 4.640 -0.001 0.000 0.222 271 D C -0.266 176.002 176.300 -0.053 0.000 1.167 271 D CA 0.923 54.780 54.000 -0.238 0.000 0.854 271 D CB -1.033 39.623 40.800 -0.241 0.000 1.107 271 D HN 0.476 nan 8.370 nan 0.000 0.421 272 L N 1.062 122.273 121.223 -0.021 0.000 2.490 272 L HA 0.006 4.345 4.340 -0.001 0.000 0.274 272 L C 2.247 179.292 176.870 0.292 0.000 1.201 272 L CA 0.392 55.311 54.840 0.131 0.000 0.869 272 L CB 0.404 42.556 42.059 0.155 0.000 1.123 272 L HN 0.141 nan 8.230 nan 0.000 0.484 273 E N 0.894 121.263 120.200 0.282 0.000 2.060 273 E HA -0.000 4.349 4.350 -0.001 0.000 0.189 273 E C -0.140 176.678 176.600 0.364 0.000 0.974 273 E CA 0.576 57.146 56.400 0.283 0.000 0.808 273 E CB 0.212 30.037 29.700 0.207 0.000 0.768 273 E HN 0.603 nan 8.360 nan 0.000 0.453 274 T N 0.843 115.582 114.554 0.309 0.000 2.971 274 T HA 0.416 4.765 4.350 -0.001 0.000 0.304 274 T C -1.407 173.475 174.700 0.303 0.000 1.038 274 T CA -0.891 61.303 62.100 0.158 0.000 1.007 274 T CB 1.025 69.885 68.868 -0.013 0.000 1.055 274 T HN 0.382 nan 8.240 nan 0.000 0.451 275 W N 1.748 123.099 121.300 0.086 0.000 2.941 275 W HA 0.884 5.543 4.660 -0.001 0.000 0.352 275 W C -1.372 175.248 176.519 0.168 0.000 1.368 275 W CA -1.385 56.023 57.345 0.104 0.000 1.232 275 W CB 0.645 30.156 29.460 0.084 0.000 1.586 275 W HN 0.471 nan 8.180 nan 0.000 0.649 276 F N 2.501 122.572 119.950 0.202 0.000 2.539 276 F HA 0.478 5.004 4.527 -0.001 0.000 0.328 276 F C -1.086 174.761 175.800 0.079 0.000 1.148 276 F CA -1.917 56.120 58.000 0.062 0.000 0.940 276 F CB 0.860 39.893 39.000 0.055 0.000 1.194 276 F HN 0.118 nan 8.300 nan 0.000 0.438 277 I N 6.220 126.530 120.570 -0.434 0.000 2.307 277 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 277 I C 0.209 175.947 176.117 -0.632 0.000 1.021 277 I CA -0.592 60.490 61.300 -0.363 0.000 1.224 277 I CB 1.075 38.940 38.000 -0.226 0.000 1.376 277 I HN 0.522 nan 8.210 nan 0.000 0.470 278 R N 3.499 123.735 120.500 -0.440 0.000 2.537 278 R HA 0.291 4.630 4.340 -0.001 0.000 0.280 278 R C 0.862 177.051 176.300 -0.185 0.000 1.058 278 R CA -0.164 55.744 56.100 -0.320 0.000 1.057 278 R CB 0.329 30.585 30.300 -0.072 0.000 0.973 278 R HN 0.815 nan 8.270 nan 0.000 0.438 279 G N 0.821 109.535 108.800 -0.143 0.000 2.225 279 G HA2 0.296 4.255 3.960 -0.001 0.000 0.245 279 G HA3 0.296 4.255 3.960 -0.001 0.000 0.245 279 G C 0.855 175.744 174.900 -0.019 0.000 1.249 279 G CA 0.263 45.319 45.100 -0.073 0.000 0.919 279 G HN 0.829 nan 8.290 nan 0.000 0.486 280 G N 0.295 109.092 108.800 -0.004 0.000 2.130 280 G HA2 0.130 4.089 3.960 -0.001 0.000 0.216 280 G HA3 0.130 4.089 3.960 -0.001 0.000 0.216 280 G C 0.346 175.339 174.900 0.155 0.000 0.999 280 G CA 0.703 45.867 45.100 0.106 0.000 0.686 280 G HN 2.222 nan 8.290 nan 0.000 0.515 281 S N -1.636 114.081 115.700 0.028 0.000 2.625 281 S HA 0.972 5.441 4.470 -0.001 0.000 0.271 281 S C -0.474 174.096 174.600 -0.049 0.000 1.161 281 S CA 0.247 58.457 58.200 0.017 0.000 0.820 281 S CB 2.001 65.201 63.200 -0.001 0.000 1.137 281 S HN 2.016 nan 8.310 nan 0.000 0.470 282 A N 0.069 122.848 122.820 -0.069 0.000 2.371 282 A HA 0.950 5.270 4.320 -0.001 0.000 0.311 282 A C 0.155 177.697 177.584 -0.070 0.000 1.068 282 A CA -0.367 51.632 52.037 -0.064 0.000 0.744 282 A CB 1.200 20.150 19.000 -0.083 0.000 1.239 282 A HN 1.654 nan 8.150 nan 0.000 0.435 283 G N -0.499 108.314 108.800 0.022 0.000 2.685 283 G HA2 0.846 4.805 3.960 -0.001 0.000 0.298 283 G HA3 0.846 4.805 3.960 -0.001 0.000 0.298 283 G C -0.720 174.263 174.900 0.138 0.000 1.277 283 G CA -0.179 44.963 45.100 0.071 0.000 0.986 283 G HN 1.827 nan 8.290 nan 0.000 0.487 284 A N -1.056 121.878 122.820 0.189 0.000 2.459 284 A HA 0.879 5.198 4.320 -0.001 0.000 0.296 284 A C -0.449 177.280 177.584 0.243 0.000 1.039 284 A CA 0.020 52.197 52.037 0.234 0.000 0.698 284 A CB 1.494 20.657 19.000 0.271 0.000 1.261 284 A HN 2.073 nan 8.150 nan 0.000 0.405 285 A N 2.174 125.073 122.820 0.131 0.000 2.371 285 A HA 0.781 5.101 4.320 -0.001 0.000 0.311 285 A C -0.941 176.676 177.584 0.055 0.000 1.068 285 A CA -0.436 51.565 52.037 -0.060 0.000 0.744 285 A CB 0.855 19.616 19.000 -0.397 0.000 1.239 285 A HN 0.858 nan 8.150 nan 0.000 0.435 286 L N 2.009 123.278 121.223 0.076 0.000 2.309 286 L HA 0.562 4.901 4.340 -0.001 0.000 0.282 286 L C -0.935 175.974 176.870 0.066 0.000 1.036 286 L CA -0.601 54.299 54.840 0.099 0.000 0.806 286 L CB 1.356 43.526 42.059 0.185 0.000 1.220 286 L HN 0.763 nan 8.230 nan 0.000 0.429 287 Y N 1.278 121.492 120.300 -0.142 0.000 2.470 287 Y HA 0.415 4.965 4.550 -0.001 0.000 0.341 287 Y C -0.621 175.086 175.900 -0.322 0.000 1.021 287 Y CA -0.866 57.073 58.100 -0.268 0.000 1.025 287 Y CB 2.213 40.431 38.460 -0.404 0.000 1.266 287 Y HN 0.451 nan 8.280 nan 0.000 0.448 288 T N 7.248 121.238 114.554 -0.941 0.000 2.756 288 T HA 0.382 4.731 4.350 -0.001 0.000 0.290 288 T C -0.733 173.350 174.700 -1.029 0.000 0.985 288 T CA -0.248 61.426 62.100 -0.710 0.000 0.955 288 T CB -0.298 68.342 68.868 -0.380 0.000 0.930 288 T HN 0.331 nan 8.240 nan 0.000 0.451 289 F N 2.596 122.268 119.950 -0.464 0.000 2.484 289 F HA 0.259 4.785 4.527 -0.002 0.000 0.360 289 F C 1.628 177.344 175.800 -0.140 0.000 1.101 289 F CA 0.015 57.859 58.000 -0.260 0.000 1.251 289 F CB 0.828 39.776 39.000 -0.087 0.000 1.132 289 F HN 0.503 nan 8.300 nan 0.000 0.570 290 K N 0.831 121.314 120.400 0.138 0.000 2.474 290 K HA 0.165 4.485 4.320 -0.001 0.000 0.204 290 K C -0.123 176.535 176.600 0.097 0.000 1.220 290 K CA 0.074 56.403 56.287 0.070 0.000 0.966 290 K CB 0.681 33.186 32.500 0.008 0.000 1.049 290 K HN 0.518 nan 8.250 nan 0.000 0.554 291 Q N 1.055 121.001 119.800 0.243 0.000 2.375 291 Q HA 0.369 4.708 4.340 -0.001 0.000 0.271 291 Q C -2.707 173.539 176.000 0.410 0.000 1.074 291 Q CA -2.097 53.829 55.803 0.206 0.000 0.808 291 Q CB 2.368 31.163 28.738 0.095 0.000 1.327 291 Q HN -0.026 nan 8.270 nan 0.000 0.441 292 P HA 0.560 nan 4.420 nan 0.000 0.278 292 P C -0.099 177.400 177.300 0.332 0.000 1.266 292 P CA 0.169 63.462 63.100 0.323 0.000 0.807 292 P CB 1.287 33.139 31.700 0.253 0.000 1.094 293 G N -1.258 107.674 108.800 0.220 0.000 2.343 293 G HA2 0.076 4.035 3.960 -0.001 0.000 0.465 293 G HA3 0.076 4.035 3.960 -0.001 0.000 0.465 293 G C -1.633 173.325 174.900 0.098 0.000 1.282 293 G CA -0.644 44.515 45.100 0.098 0.000 0.996 293 G HN 0.398 nan 8.290 nan 0.000 0.521 294 V N 1.106 121.014 119.914 -0.009 0.000 2.364 294 V HA 0.556 4.675 4.120 -0.001 0.000 0.272 294 V C -0.454 175.635 176.094 -0.007 0.000 1.036 294 V CA -0.562 61.748 62.300 0.016 0.000 0.880 294 V CB 0.436 32.201 31.823 -0.097 0.000 0.991 294 V HN 0.566 nan 8.190 nan 0.000 0.460 295 Y N 2.522 122.861 120.300 0.066 0.000 2.376 295 Y HA 0.705 5.254 4.550 -0.001 0.000 0.325 295 Y C 0.592 176.595 175.900 0.172 0.000 1.199 295 Y CA -0.553 57.633 58.100 0.144 0.000 1.206 295 Y CB 1.482 40.087 38.460 0.242 0.000 1.229 295 Y HN 0.693 nan 8.280 nan 0.000 0.480 296 A N 2.252 125.282 122.820 0.350 0.000 2.324 296 A HA 0.587 4.906 4.320 -0.001 0.000 0.330 296 A C -2.027 175.792 177.584 0.392 0.000 1.165 296 A CA -0.559 51.708 52.037 0.383 0.000 0.813 296 A CB 0.434 19.622 19.000 0.313 0.000 1.197 296 A HN 0.675 nan 8.150 nan 0.000 0.484 297 Y N 3.209 123.653 120.300 0.240 0.000 2.331 297 Y HA 0.588 5.137 4.550 -0.001 0.000 0.334 297 Y C -1.095 174.970 175.900 0.276 0.000 0.960 297 Y CA -1.378 56.852 58.100 0.217 0.000 1.130 297 Y CB 1.308 39.892 38.460 0.206 0.000 1.164 297 Y HN 0.807 nan 8.280 nan 0.000 0.458 298 L N 3.016 124.122 121.223 -0.195 0.000 2.568 298 L HA 0.573 4.912 4.340 -0.001 0.000 0.257 298 L C -1.340 175.408 176.870 -0.204 0.000 1.024 298 L CA -1.306 53.435 54.840 -0.165 0.000 0.854 298 L CB 1.224 43.122 42.059 -0.268 0.000 1.460 298 L HN 0.567 nan 8.230 nan 0.000 0.409 299 N N 0.482 119.089 118.700 -0.155 0.000 2.420 299 N HA 0.079 4.818 4.740 -0.001 0.000 0.262 299 N C 0.067 175.499 175.510 -0.131 0.000 1.144 299 N CA 0.202 53.172 53.050 -0.134 0.000 0.952 299 N CB 0.203 38.636 38.487 -0.089 0.000 1.081 299 N HN 0.804 nan 8.380 nan 0.000 0.480 300 H N 3.147 122.121 119.070 -0.161 0.000 2.592 300 H HA 0.058 4.613 4.556 -0.001 0.000 0.291 300 H C -0.334 174.942 175.328 -0.086 0.000 1.052 300 H CA -0.023 55.942 56.048 -0.138 0.000 1.175 300 H CB -0.109 29.532 29.762 -0.201 0.000 1.378 300 H HN 0.519 nan 8.280 nan 0.000 0.576 301 N N 1.565 120.278 118.700 0.022 0.000 2.415 301 N HA -0.020 4.719 4.740 -0.001 0.000 0.250 301 N C 1.140 176.619 175.510 -0.053 0.000 1.127 301 N CA -0.137 52.917 53.050 0.007 0.000 0.945 301 N CB 0.342 38.833 38.487 0.007 0.000 1.196 301 N HN 0.365 nan 8.380 nan 0.000 0.499 302 L N 3.689 124.878 121.223 -0.056 0.000 2.265 302 L HA -0.115 4.225 4.340 -0.001 0.000 0.215 302 L C 1.903 178.814 176.870 0.068 0.000 1.117 302 L CA 0.771 55.603 54.840 -0.013 0.000 0.782 302 L CB -0.144 41.913 42.059 -0.004 0.000 0.914 302 L HN 0.566 nan 8.230 nan 0.000 0.441 303 I N -0.180 120.400 120.570 0.016 0.000 2.202 303 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 303 I C 2.419 178.519 176.117 -0.029 0.000 1.091 303 I CA 1.328 62.633 61.300 0.007 0.000 1.368 303 I CB -0.341 37.655 38.000 -0.006 0.000 1.058 303 I HN 0.239 nan 8.210 nan 0.000 0.410 304 E N 1.094 121.260 120.200 -0.056 0.000 2.118 304 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 304 E C 2.290 178.788 176.600 -0.170 0.000 0.992 304 E CA 1.357 57.700 56.400 -0.094 0.000 0.804 304 E CB -0.187 29.467 29.700 -0.077 0.000 0.741 304 E HN 0.551 nan 8.360 nan 0.000 0.458 305 A N 0.748 123.437 122.820 -0.218 0.000 1.832 305 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 305 A C 1.845 179.185 177.584 -0.407 0.000 1.204 305 A CA 1.134 52.922 52.037 -0.415 0.000 0.606 305 A CB -0.690 17.968 19.000 -0.569 0.000 0.849 305 A HN 0.160 nan 8.150 nan 0.000 0.445 306 F N -0.323 119.537 119.950 -0.149 0.000 2.335 306 F HA 0.064 4.590 4.527 -0.001 0.000 0.296 306 F C 2.534 178.272 175.800 -0.102 0.000 1.091 306 F CA 1.116 59.045 58.000 -0.118 0.000 1.399 306 F CB 0.074 39.015 39.000 -0.099 0.000 1.067 306 F HN 0.155 nan 8.300 nan 0.000 0.520 307 E N -0.021 120.218 120.200 0.064 0.000 2.102 307 E HA 0.080 4.429 4.350 -0.001 0.000 0.190 307 E C 2.202 178.764 176.600 -0.063 0.000 0.971 307 E CA 0.844 57.244 56.400 -0.000 0.000 0.821 307 E CB -0.110 29.584 29.700 -0.010 0.000 0.777 307 E HN 0.357 nan 8.360 nan 0.000 0.460 308 L N -1.194 119.972 121.223 -0.095 0.000 2.556 308 L HA 0.272 4.612 4.340 -0.001 0.000 0.226 308 L C 1.280 178.071 176.870 -0.132 0.000 1.089 308 L CA 0.598 55.360 54.840 -0.130 0.000 0.864 308 L CB 0.451 42.438 42.059 -0.121 0.000 1.067 308 L HN 0.244 nan 8.230 nan 0.000 0.477 309 G N 0.145 108.839 108.800 -0.177 0.000 2.183 309 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.168 309 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.168 309 G C 0.372 175.026 174.900 -0.411 0.000 1.008 309 G CA -0.151 44.814 45.100 -0.224 0.000 0.677 309 G HN 0.294 nan 8.290 nan 0.000 0.498 310 A N 0.170 122.685 122.820 -0.509 0.000 3.126 310 A HA 0.897 5.216 4.320 -0.001 0.000 0.268 310 A C 0.660 177.515 177.584 -1.215 0.000 1.605 310 A CA 1.120 52.616 52.037 -0.903 0.000 1.305 310 A CB -0.605 18.110 19.000 -0.475 0.000 1.160 310 A HN 2.095 nan 8.150 nan 0.000 0.609 311 A N 0.112 122.203 122.820 -1.216 0.000 2.566 311 A HA 0.827 5.146 4.320 -0.001 0.000 0.297 311 A C -0.101 177.266 177.584 -0.361 0.000 1.059 311 A CA 0.069 51.676 52.037 -0.717 0.000 0.691 311 A CB 0.991 19.605 19.000 -0.644 0.000 1.282 311 A HN 1.511 nan 8.150 nan 0.000 0.401 312 G N -0.260 108.575 108.800 0.058 0.000 2.798 312 G HA2 0.694 4.654 3.960 -0.001 0.000 0.286 312 G HA3 0.694 4.654 3.960 -0.001 0.000 0.286 312 G C -1.332 173.657 174.900 0.149 0.000 1.389 312 G CA -0.547 44.611 45.100 0.096 0.000 0.894 312 G HN 0.842 nan 8.290 nan 0.000 0.488 313 H N -1.226 117.929 119.070 0.143 0.000 2.622 313 H HA 0.555 5.110 4.556 -0.001 0.000 0.363 313 H C -0.680 174.706 175.328 0.096 0.000 1.151 313 H CA -0.709 55.416 56.048 0.130 0.000 1.184 313 H CB 2.698 32.514 29.762 0.090 0.000 1.643 313 H HN 0.187 nan 8.280 nan 0.000 0.531 314 I N 1.962 122.687 120.570 0.259 0.000 2.410 314 I HA 0.139 4.309 4.170 -0.001 0.000 0.286 314 I C -0.408 175.775 176.117 0.110 0.000 1.009 314 I CA -0.707 60.665 61.300 0.121 0.000 1.111 314 I CB 1.591 39.653 38.000 0.103 0.000 1.262 314 I HN 0.207 nan 8.210 nan 0.000 0.443 315 K N 6.349 126.776 120.400 0.044 0.000 2.234 315 K HA 0.567 4.886 4.320 -0.001 0.000 0.277 315 K C -0.993 175.593 176.600 -0.022 0.000 1.038 315 K CA -0.370 55.941 56.287 0.040 0.000 0.888 315 K CB 1.234 33.757 32.500 0.038 0.000 1.091 315 K HN 0.437 nan 8.250 nan 0.000 0.467 316 V N 3.522 123.434 119.914 -0.004 0.000 2.448 316 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 316 V C -0.108 175.999 176.094 0.023 0.000 1.025 316 V CA -0.866 61.378 62.300 -0.093 0.000 0.859 316 V CB 1.912 33.581 31.823 -0.257 0.000 0.988 316 V HN 0.890 nan 8.190 nan 0.000 0.431 317 E N 2.025 122.232 120.200 0.012 0.000 2.277 317 E HA 0.838 5.187 4.350 -0.001 0.000 0.274 317 E C 0.484 177.125 176.600 0.068 0.000 1.022 317 E CA 0.204 56.633 56.400 0.048 0.000 0.853 317 E CB 1.820 31.543 29.700 0.038 0.000 1.086 317 E HN 1.462 nan 8.360 nan 0.000 0.397 318 G N 0.705 109.558 108.800 0.088 0.000 2.320 318 G HA2 0.066 4.025 3.960 -0.001 0.000 0.274 318 G HA3 0.066 4.025 3.960 -0.001 0.000 0.274 318 G C -1.141 173.833 174.900 0.123 0.000 1.324 318 G CA -0.704 44.452 45.100 0.095 0.000 0.957 318 G HN 0.552 nan 8.290 nan 0.000 0.481 319 K N 0.286 120.757 120.400 0.119 0.000 2.156 319 K HA 0.334 4.653 4.320 -0.001 0.000 0.271 319 K C -0.205 176.507 176.600 0.187 0.000 0.995 319 K CA -0.789 55.584 56.287 0.143 0.000 0.890 319 K CB 1.051 33.609 32.500 0.097 0.000 1.073 319 K HN 0.577 nan 8.250 nan 0.000 0.454 320 W N 4.559 125.890 121.300 0.051 0.000 2.158 320 W HA 0.046 4.706 4.660 -0.001 0.000 0.339 320 W C -0.476 176.074 176.519 0.052 0.000 1.294 320 W CA 0.088 57.466 57.345 0.055 0.000 1.231 320 W CB 0.766 30.251 29.460 0.041 0.000 1.143 320 W HN 0.550 nan 8.180 nan 0.000 0.571 321 N N 4.099 122.350 118.700 -0.749 0.000 2.524 321 N HA 0.045 4.785 4.740 -0.001 0.000 0.261 321 N C 0.063 175.250 175.510 -0.538 0.000 0.998 321 N CA -0.171 52.597 53.050 -0.469 0.000 0.915 321 N CB 0.897 39.176 38.487 -0.346 0.000 1.187 321 N HN 0.316 nan 8.380 nan 0.000 0.507 322 D N 1.556 121.858 120.400 -0.163 0.000 2.269 322 D HA -0.116 4.524 4.640 -0.001 0.000 0.208 322 D C 1.018 177.310 176.300 -0.013 0.000 0.963 322 D CA 0.826 54.837 54.000 0.019 0.000 0.864 322 D CB 0.344 41.214 40.800 0.116 0.000 0.936 322 D HN 0.667 nan 8.370 nan 0.000 0.505 323 D N -0.627 119.740 120.400 -0.055 0.000 2.149 323 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 323 D C 2.033 178.305 176.300 -0.047 0.000 0.972 323 D CA 0.677 54.656 54.000 -0.036 0.000 0.835 323 D CB 0.073 40.852 40.800 -0.035 0.000 0.966 323 D HN 0.146 nan 8.370 nan 0.000 0.476 324 L N -0.969 120.193 121.223 -0.102 0.000 2.095 324 L HA 0.124 4.464 4.340 -0.001 0.000 0.204 324 L C 1.169 178.014 176.870 -0.043 0.000 1.080 324 L CA 0.465 55.255 54.840 -0.084 0.000 0.759 324 L CB -0.071 41.911 42.059 -0.128 0.000 0.914 324 L HN 0.159 nan 8.230 nan 0.000 0.439 325 M N -0.692 118.872 119.600 -0.060 0.000 2.413 325 M HA 0.363 4.843 4.480 -0.001 0.000 0.287 325 M C -1.765 174.681 176.300 0.242 0.000 1.186 325 M CA -0.551 54.806 55.300 0.095 0.000 0.927 325 M CB 2.464 35.162 32.600 0.164 0.000 1.715 325 M HN -0.216 nan 8.290 nan 0.000 0.478 326 K N 2.721 123.258 120.400 0.228 0.000 2.550 326 K HA 0.260 4.579 4.320 -0.001 0.000 0.252 326 K C -1.725 174.965 176.600 0.150 0.000 0.943 326 K CA -0.513 55.913 56.287 0.231 0.000 0.806 326 K CB 2.487 35.084 32.500 0.162 0.000 1.289 326 K HN 0.823 nan 8.250 nan 0.000 0.435 327 Q N 5.775 125.647 119.800 0.120 0.000 2.344 327 Q HA 0.114 4.453 4.340 -0.001 0.000 0.253 327 Q C 0.740 176.769 176.000 0.050 0.000 1.050 327 Q CA -0.340 55.500 55.803 0.061 0.000 0.912 327 Q CB 0.561 29.311 28.738 0.019 0.000 1.258 327 Q HN 0.601 nan 8.270 nan 0.000 0.443 328 I N 1.738 122.335 120.570 0.045 0.000 2.233 328 I HA -0.095 4.075 4.170 -0.001 0.000 0.243 328 I C 0.373 176.504 176.117 0.024 0.000 1.093 328 I CA 0.990 62.312 61.300 0.036 0.000 1.380 328 I CB -0.301 37.719 38.000 0.034 0.000 1.067 328 I HN 0.216 nan 8.210 nan 0.000 0.413 329 K N 0.678 121.089 120.400 0.018 0.000 2.579 329 K HA 0.716 5.036 4.320 -0.001 0.000 0.250 329 K C -0.233 176.370 176.600 0.005 0.000 0.952 329 K CA -0.546 55.747 56.287 0.010 0.000 0.857 329 K CB 1.853 34.359 32.500 0.010 0.000 1.123 329 K HN 0.295 nan 8.250 nan 0.000 0.433 330 A N 3.465 126.284 122.820 -0.001 0.000 2.386 330 A HA 0.503 4.822 4.320 -0.001 0.000 0.246 330 A C -1.949 175.631 177.584 -0.008 0.000 1.089 330 A CA -0.890 51.142 52.037 -0.008 0.000 0.790 330 A CB -0.642 18.349 19.000 -0.016 0.000 1.042 330 A HN 0.598 nan 8.150 nan 0.000 0.497 331 P HA 0.388 nan 4.420 nan 0.000 0.261 331 P C -0.413 176.881 177.300 -0.010 0.000 1.183 331 P CA 0.882 63.976 63.100 -0.010 0.000 0.761 331 P CB 0.562 32.254 31.700 -0.014 0.000 0.785 332 A N 4.192 127.007 122.820 -0.007 0.000 2.599 332 A HA 0.687 5.006 4.320 -0.001 0.000 0.290 332 A C -2.723 174.858 177.584 -0.006 0.000 1.101 332 A CA -1.217 50.816 52.037 -0.007 0.000 0.674 332 A CB -0.371 18.626 19.000 -0.005 0.000 1.277 332 A HN 0.351 nan 8.150 nan 0.000 0.419 333 P HA 0.315 nan 4.420 nan 0.000 0.265 333 P C -0.598 176.700 177.300 -0.003 0.000 1.187 333 P CA 0.149 63.246 63.100 -0.005 0.000 0.766 333 P CB 0.103 31.801 31.700 -0.005 0.000 0.820 334 I N 4.511 125.079 120.570 -0.003 0.000 2.587 334 I HA 0.036 4.205 4.170 -0.001 0.000 0.284 334 I C -1.489 174.627 176.117 -0.002 0.000 1.134 334 I CA -1.437 59.861 61.300 -0.002 0.000 1.410 334 I CB -0.278 37.720 38.000 -0.003 0.000 1.392 334 I HN 0.295 nan 8.210 nan 0.000 0.545 335 P HA 0.137 nan 4.420 nan 0.000 0.264 335 P C -0.033 177.266 177.300 -0.001 0.000 1.193 335 P CA -0.233 62.867 63.100 -0.001 0.000 0.763 335 P CB 0.565 32.265 31.700 0.000 0.000 0.810 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535