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 3pns_1_L DATA FIRST_RESID 9 DATA SEQUENCE TVFHLGVTEA DLNGATLAII PGDPARVQKI AELXDNPVFL ASHREYTVYR DATA SEQUENCE AELDGQSVVV CSTGIGGPST SIAVEELAQL GVRTFLRVGT TGAIQPHVNV DATA SEQUENCE GDXIVTTGSV RLDGASLHFA PXEFPAVPDF DVATAXKAAA QESGATVHXG DATA SEQUENCE VTASSDTFYP GQERYDTFTG RVVRRFQGSX KEWQDXGVLN FEXESATLLT DATA SEQUENCE XCASSGLKAG CVAGVIINRT QKEXXXXATL KETEARSIKV VVEAARKXL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.682 174.700 -0.030 0.000 1.109 9 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 9 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 10 V N 4.235 124.139 119.914 -0.016 0.000 3.096 10 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 10 V C 1.516 177.616 176.094 0.010 0.000 1.088 10 V CA -0.099 62.216 62.300 0.026 0.000 1.129 10 V CB 0.165 32.008 31.823 0.034 0.000 1.014 10 V HN 0.872 nan 8.190 nan 0.000 0.486 11 F N 1.820 121.717 119.950 -0.087 0.000 2.102 11 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 11 F C 2.076 177.688 175.800 -0.314 0.000 1.105 11 F CA 2.628 60.505 58.000 -0.206 0.000 1.239 11 F CB -0.081 38.782 39.000 -0.228 0.000 0.991 11 F HN 0.801 nan 8.300 nan 0.000 0.474 12 H N -1.333 117.804 119.070 0.110 0.000 2.460 12 H HA 0.200 4.756 4.556 -0.000 0.000 0.297 12 H C 2.069 177.375 175.328 -0.037 0.000 1.023 12 H CA 1.064 57.147 56.048 0.058 0.000 1.321 12 H CB -0.119 29.720 29.762 0.128 0.000 1.455 12 H HN 0.145 nan 8.280 nan 0.000 0.539 13 L N -0.511 120.715 121.223 0.006 0.000 2.240 13 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 13 L C 1.235 178.121 176.870 0.026 0.000 1.106 13 L CA 0.720 55.559 54.840 -0.002 0.000 0.793 13 L CB -0.269 41.748 42.059 -0.071 0.000 0.927 13 L HN 0.551 nan 8.230 nan 0.000 0.446 14 G N 1.251 109.976 108.800 -0.124 0.000 2.221 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.265 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.265 14 G C 0.098 174.974 174.900 -0.041 0.000 1.041 14 G CA 0.396 45.381 45.100 -0.191 0.000 0.807 14 G HN 0.314 nan 8.290 nan 0.000 0.502 15 V N -3.038 116.852 119.914 -0.040 0.000 3.046 15 V HA 1.004 5.124 4.120 -0.000 0.000 0.316 15 V C 0.341 176.414 176.094 -0.035 0.000 1.104 15 V CA -0.027 62.249 62.300 -0.040 0.000 1.006 15 V CB 1.862 33.658 31.823 -0.046 0.000 1.058 15 V HN 1.141 nan 8.190 nan 0.000 0.440 16 T N -2.181 112.353 114.554 -0.033 0.000 2.949 16 T HA 0.483 4.833 4.350 -0.000 0.000 0.287 16 T C 0.755 175.443 174.700 -0.021 0.000 1.034 16 T CA 0.220 62.306 62.100 -0.024 0.000 1.018 16 T CB 1.948 70.802 68.868 -0.023 0.000 1.135 16 T HN 0.924 nan 8.240 nan 0.000 0.532 17 E N 0.233 120.424 120.200 -0.014 0.000 2.118 17 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 17 E C 2.250 178.840 176.600 -0.017 0.000 0.992 17 E CA 1.234 57.626 56.400 -0.012 0.000 0.804 17 E CB -0.495 29.201 29.700 -0.007 0.000 0.741 17 E HN 0.769 nan 8.360 nan 0.000 0.458 18 A N 1.246 124.056 122.820 -0.017 0.000 1.933 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 18 A C 1.703 179.272 177.584 -0.025 0.000 1.175 18 A CA 1.709 53.735 52.037 -0.018 0.000 0.628 18 A CB -0.416 18.574 19.000 -0.016 0.000 0.814 18 A HN 0.256 nan 8.150 nan 0.000 0.444 19 D N 0.208 120.589 120.400 -0.032 0.000 2.221 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 19 D C 1.688 177.962 176.300 -0.042 0.000 0.982 19 D CA 0.939 54.912 54.000 -0.044 0.000 0.857 19 D CB -0.251 40.513 40.800 -0.060 0.000 0.934 19 D HN 0.513 nan 8.370 nan 0.000 0.475 20 L N -0.229 120.974 121.223 -0.034 0.000 2.492 20 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 20 L C 0.601 177.456 176.870 -0.026 0.000 1.132 20 L CA -0.011 54.810 54.840 -0.031 0.000 0.850 20 L CB -0.435 41.606 42.059 -0.030 0.000 0.966 20 L HN -0.017 nan 8.230 nan 0.000 0.454 21 N N 0.852 119.538 118.700 -0.023 0.000 2.754 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 21 N C 0.829 176.328 175.510 -0.018 0.000 1.093 21 N CA 0.972 54.011 53.050 -0.018 0.000 0.699 21 N CB -1.118 37.360 38.487 -0.015 0.000 1.016 21 N HN 0.587 nan 8.380 nan 0.000 0.552 22 G N -2.254 106.535 108.800 -0.020 0.000 2.179 22 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.260 22 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.260 22 G C 0.415 175.298 174.900 -0.029 0.000 0.977 22 G CA 0.803 45.891 45.100 -0.021 0.000 0.641 22 G HN 1.591 nan 8.290 nan 0.000 0.533 23 A N 0.616 123.415 122.820 -0.035 0.000 2.580 23 A HA 0.507 4.827 4.320 -0.000 0.000 0.244 23 A C 1.529 179.072 177.584 -0.070 0.000 1.045 23 A CA 1.961 53.968 52.037 -0.051 0.000 0.761 23 A CB 0.085 19.053 19.000 -0.054 0.000 0.962 23 A HN 1.706 nan 8.150 nan 0.000 0.512 24 T N 0.554 115.059 114.554 -0.081 0.000 3.044 24 T HA 0.431 4.781 4.350 -0.000 0.000 0.260 24 T C 0.095 174.693 174.700 -0.169 0.000 1.019 24 T CA 0.080 62.119 62.100 -0.101 0.000 0.921 24 T CB -0.415 68.414 68.868 -0.065 0.000 1.053 24 T HN 0.572 nan 8.240 nan 0.000 0.533 25 L N 1.401 122.521 121.223 -0.173 0.000 2.408 25 L HA 0.856 5.196 4.340 -0.000 0.000 0.268 25 L C -1.437 175.293 176.870 -0.233 0.000 0.986 25 L CA -1.003 53.703 54.840 -0.222 0.000 0.820 25 L CB 1.936 43.915 42.059 -0.132 0.000 1.303 25 L HN 0.181 nan 8.230 nan 0.000 0.411 26 A N 5.697 128.318 122.820 -0.333 0.000 2.355 26 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 26 A C -0.959 176.564 177.584 -0.103 0.000 1.094 26 A CA -0.552 51.359 52.037 -0.211 0.000 0.764 26 A CB 1.054 19.902 19.000 -0.254 0.000 1.230 26 A HN 0.670 nan 8.150 nan 0.000 0.448 27 I N 3.280 123.831 120.570 -0.032 0.000 2.331 27 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 27 I C -0.291 175.852 176.117 0.045 0.000 0.998 27 I CA -0.235 61.069 61.300 0.007 0.000 1.267 27 I CB 1.120 39.121 38.000 0.001 0.000 1.386 27 I HN 0.606 nan 8.210 nan 0.000 0.476 28 I N 5.973 126.586 120.570 0.072 0.000 2.502 28 I HA 0.503 4.673 4.170 -0.000 0.000 0.276 28 I C -2.678 173.483 176.117 0.073 0.000 1.057 28 I CA -2.018 59.340 61.300 0.097 0.000 1.163 28 I CB 1.013 39.103 38.000 0.149 0.000 1.288 28 I HN 0.219 nan 8.210 nan 0.000 0.479 29 P HA 0.198 nan 4.420 nan 0.000 0.276 29 P C 0.786 178.116 177.300 0.049 0.000 1.252 29 P CA -0.026 63.099 63.100 0.042 0.000 0.802 29 P CB 1.713 33.428 31.700 0.026 0.000 1.035 30 G N 0.013 108.833 108.800 0.034 0.000 2.408 30 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 30 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 30 G C 0.290 175.200 174.900 0.016 0.000 1.156 30 G CA 0.469 45.586 45.100 0.028 0.000 0.793 30 G HN 0.535 nan 8.290 nan 0.000 0.535 31 D N 0.284 120.689 120.400 0.010 0.000 2.274 31 D HA 0.270 4.910 4.640 -0.000 0.000 0.239 31 D C -1.257 175.050 176.300 0.012 0.000 1.104 31 D CA -2.575 51.425 54.000 -0.000 0.000 0.840 31 D CB 2.136 42.931 40.800 -0.008 0.000 1.100 31 D HN -0.029 nan 8.370 nan 0.000 0.477 32 P HA -0.106 nan 4.420 nan 0.000 0.221 32 P C 0.769 178.090 177.300 0.036 0.000 1.145 32 P CA 0.685 63.813 63.100 0.046 0.000 0.795 32 P CB 0.170 31.898 31.700 0.048 0.000 0.775 33 A N -0.326 122.501 122.820 0.011 0.000 2.206 33 A HA -0.024 4.296 4.320 -0.000 0.000 0.211 33 A C 2.065 179.636 177.584 -0.022 0.000 1.158 33 A CA 0.594 52.630 52.037 -0.003 0.000 0.761 33 A CB -0.531 18.463 19.000 -0.009 0.000 0.801 33 A HN 0.009 nan 8.150 nan 0.000 0.473 34 R N -0.839 119.649 120.500 -0.021 0.000 2.290 34 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 34 R C 1.675 177.936 176.300 -0.065 0.000 0.913 34 R CA 0.699 56.777 56.100 -0.036 0.000 1.040 34 R CB -0.598 29.689 30.300 -0.020 0.000 0.992 34 R HN 0.400 nan 8.270 nan 0.000 0.500 35 V N 1.654 121.531 119.914 -0.062 0.000 2.287 35 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 35 V C 2.649 178.547 176.094 -0.327 0.000 1.053 35 V CA 2.121 64.357 62.300 -0.107 0.000 1.027 35 V CB -0.529 31.296 31.823 0.003 0.000 0.646 35 V HN 0.327 nan 8.190 nan 0.000 0.447 36 Q N 0.070 119.604 119.800 -0.444 0.000 2.084 36 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 36 Q C 2.314 178.127 176.000 -0.312 0.000 0.978 36 Q CA 1.773 57.190 55.803 -0.643 0.000 0.844 36 Q CB -0.091 28.405 28.738 -0.404 0.000 0.898 36 Q HN 0.618 nan 8.270 nan 0.000 0.426 37 K N 0.143 120.436 120.400 -0.177 0.000 2.044 37 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 37 K C 2.087 178.631 176.600 -0.093 0.000 1.049 37 K CA 1.726 57.950 56.287 -0.104 0.000 0.927 37 K CB -0.218 32.242 32.500 -0.068 0.000 0.713 37 K HN 0.322 nan 8.250 nan 0.000 0.443 38 I N 0.953 121.464 120.570 -0.100 0.000 2.202 38 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 38 I C 2.559 178.636 176.117 -0.066 0.000 1.091 38 I CA 1.017 62.277 61.300 -0.067 0.000 1.368 38 I CB -0.427 37.544 38.000 -0.048 0.000 1.058 38 I HN 0.124 nan 8.210 nan 0.000 0.410 39 A N 0.446 123.201 122.820 -0.109 0.000 1.978 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 39 A C 2.112 179.683 177.584 -0.022 0.000 1.170 39 A CA 1.598 53.604 52.037 -0.052 0.000 0.636 39 A CB -0.589 18.377 19.000 -0.056 0.000 0.810 39 A HN 0.479 nan 8.150 nan 0.000 0.448 40 E N -0.949 119.219 120.200 -0.052 0.000 2.482 40 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 40 E C -0.099 176.493 176.600 -0.013 0.000 1.047 40 E CA -0.352 56.037 56.400 -0.019 0.000 0.869 40 E CB -0.063 29.620 29.700 -0.028 0.000 0.836 40 E HN 0.354 nan 8.360 nan 0.000 0.520 44 N N 0.952 119.674 118.700 0.035 0.000 2.714 44 N HA -0.109 4.631 4.740 -0.000 0.000 0.253 44 N C -2.571 172.980 175.510 0.068 0.000 1.024 44 N CA 0.246 53.322 53.050 0.044 0.000 0.726 44 N CB -0.555 37.950 38.487 0.030 0.000 0.908 44 N HN 0.188 nan 8.380 nan 0.000 0.542 45 P HA 0.143 nan 4.420 nan 0.000 0.268 45 P C -0.554 176.863 177.300 0.195 0.000 1.205 45 P CA -0.039 63.168 63.100 0.178 0.000 0.771 45 P CB 1.085 32.903 31.700 0.196 0.000 0.858 46 V N 4.746 124.772 119.914 0.186 0.000 2.569 46 V HA 0.185 4.305 4.120 -0.000 0.000 0.301 46 V C -0.145 175.799 176.094 -0.250 0.000 1.044 46 V CA -0.794 61.524 62.300 0.029 0.000 0.874 46 V CB 1.442 33.264 31.823 -0.003 0.000 1.002 46 V HN 0.469 nan 8.190 nan 0.000 0.424 47 F N 4.771 124.326 119.950 -0.658 0.000 2.578 47 F HA 0.250 4.777 4.527 -0.000 0.000 0.381 47 F C 0.507 176.010 175.800 -0.495 0.000 1.069 47 F CA 0.352 57.697 58.000 -1.092 0.000 1.231 47 F CB 0.787 39.379 39.000 -0.680 0.000 1.086 47 F HN 0.394 nan 8.300 nan 0.000 0.564 48 L N 5.131 125.659 121.223 -1.158 0.000 2.347 48 L HA 0.561 4.901 4.340 -0.000 0.000 0.196 48 L C 0.512 176.788 176.870 -0.989 0.000 1.072 48 L CA 1.069 55.444 54.840 -0.775 0.000 0.817 48 L CB -0.605 41.217 42.059 -0.396 0.000 1.029 48 L HN 0.805 nan 8.230 nan 0.000 0.478 49 A N -2.035 120.062 122.820 -1.205 0.000 2.567 49 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 49 A C -1.165 176.240 177.584 -0.298 0.000 1.048 49 A CA -0.133 51.495 52.037 -0.682 0.000 0.661 49 A CB 0.906 19.821 19.000 -0.142 0.000 1.288 49 A HN -0.155 nan 8.150 nan 0.000 0.424 50 S N 0.791 116.441 115.700 -0.083 0.000 2.721 50 S HA 0.609 5.079 4.470 -0.000 0.000 0.264 50 S C -1.512 172.946 174.600 -0.238 0.000 1.161 50 S CA -0.458 57.770 58.200 0.045 0.000 1.113 50 S CB 0.129 63.479 63.200 0.250 0.000 1.079 50 S HN 0.683 nan 8.310 nan 0.000 0.479 51 H N 3.569 122.736 119.070 0.162 0.000 2.589 51 H HA 0.545 5.101 4.556 -0.000 0.000 0.351 51 H C 0.619 176.048 175.328 0.167 0.000 1.074 51 H CA -0.520 55.617 56.048 0.148 0.000 1.203 51 H CB 1.539 31.382 29.762 0.136 0.000 1.558 51 H HN 0.732 nan 8.280 nan 0.000 0.522 52 R N 0.502 121.117 120.500 0.191 0.000 3.835 52 R HA -0.224 4.116 4.340 -0.000 0.000 0.455 52 R C 1.075 177.354 176.300 -0.034 0.000 0.241 52 R CA 1.822 57.965 56.100 0.072 0.000 1.439 52 R CB -0.750 29.603 30.300 0.089 0.000 0.987 52 R HN 0.784 nan 8.270 nan 0.000 0.570 53 E N 1.446 121.498 120.200 -0.248 0.000 2.445 53 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 53 E C -0.547 175.896 176.600 -0.262 0.000 1.069 53 E CA 0.610 56.845 56.400 -0.274 0.000 0.871 53 E CB 0.186 29.686 29.700 -0.333 0.000 0.991 53 E HN 0.415 nan 8.360 nan 0.000 0.481 54 Y N 1.926 122.290 120.300 0.106 0.000 2.434 54 Y HA 0.260 4.810 4.550 -0.000 0.000 0.341 54 Y C 0.293 176.265 175.900 0.120 0.000 0.965 54 Y CA -0.886 57.282 58.100 0.112 0.000 1.205 54 Y CB 1.342 39.880 38.460 0.130 0.000 1.121 54 Y HN -0.115 nan 8.280 nan 0.000 0.507 55 T N 0.690 115.398 114.554 0.257 0.000 2.758 55 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 55 T C -0.586 174.256 174.700 0.237 0.000 0.981 55 T CA -0.789 61.461 62.100 0.249 0.000 0.965 55 T CB 1.074 70.106 68.868 0.273 0.000 0.927 55 T HN 0.233 nan 8.240 nan 0.000 0.448 56 V N 3.994 123.994 119.914 0.144 0.000 2.448 56 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 56 V C -1.099 175.022 176.094 0.045 0.000 1.025 56 V CA -0.964 61.390 62.300 0.090 0.000 0.859 56 V CB 0.924 32.740 31.823 -0.011 0.000 0.988 56 V HN 0.932 nan 8.190 nan 0.000 0.431 57 Y N 3.296 123.575 120.300 -0.035 0.000 2.570 57 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 57 Y C 0.410 176.295 175.900 -0.025 0.000 1.014 57 Y CA -1.037 57.050 58.100 -0.022 0.000 1.063 57 Y CB 2.317 40.802 38.460 0.042 0.000 1.272 57 Y HN 0.681 nan 8.280 nan 0.000 0.477 58 R N 1.493 122.055 120.500 0.103 0.000 2.832 58 R HA 1.002 5.342 4.340 -0.000 0.000 0.271 58 R C -1.578 174.783 176.300 0.101 0.000 0.996 58 R CA -0.891 55.252 56.100 0.070 0.000 0.977 58 R CB 2.140 32.446 30.300 0.010 0.000 1.168 58 R HN 0.648 nan 8.270 nan 0.000 0.482 59 A N 1.181 124.040 122.820 0.065 0.000 2.568 59 A HA 0.537 4.857 4.320 -0.000 0.000 0.291 59 A C -1.561 176.039 177.584 0.027 0.000 1.159 59 A CA -0.968 51.103 52.037 0.058 0.000 0.679 59 A CB 1.719 20.757 19.000 0.063 0.000 1.285 59 A HN 0.805 nan 8.150 nan 0.000 0.428 60 E N -0.677 119.536 120.200 0.022 0.000 2.222 60 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 60 E C -1.855 174.748 176.600 0.005 0.000 0.884 60 E CA -0.634 55.772 56.400 0.010 0.000 0.764 60 E CB 2.589 32.294 29.700 0.009 0.000 1.169 60 E HN 0.414 nan 8.360 nan 0.000 0.413 61 L N 3.218 124.440 121.223 -0.001 0.000 2.446 61 L HA 0.329 4.669 4.340 -0.000 0.000 0.268 61 L C -1.265 175.601 176.870 -0.006 0.000 0.975 61 L CA -0.218 54.619 54.840 -0.004 0.000 0.848 61 L CB 1.120 43.174 42.059 -0.009 0.000 1.225 61 L HN 0.464 nan 8.230 nan 0.000 0.410 62 D N 4.300 124.698 120.400 -0.004 0.000 2.708 62 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 62 D C 1.176 177.474 176.300 -0.004 0.000 1.146 62 D CA 1.651 55.648 54.000 -0.004 0.000 0.662 62 D CB -1.144 39.652 40.800 -0.006 0.000 1.059 62 D HN 1.234 nan 8.370 nan 0.000 0.428 63 G N -0.568 108.230 108.800 -0.002 0.000 2.166 63 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 63 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 63 G C 0.182 175.079 174.900 -0.005 0.000 0.986 63 G CA 0.785 45.883 45.100 -0.002 0.000 0.683 63 G HN 0.534 nan 8.290 nan 0.000 0.527 64 Q N -0.070 119.726 119.800 -0.007 0.000 2.274 64 Q HA 0.577 4.917 4.340 -0.000 0.000 0.260 64 Q C -0.034 175.959 176.000 -0.012 0.000 0.974 64 Q CA -0.439 55.358 55.803 -0.011 0.000 0.876 64 Q CB 1.775 30.504 28.738 -0.015 0.000 1.297 64 Q HN 0.152 nan 8.270 nan 0.000 0.446 65 S N 1.271 116.962 115.700 -0.015 0.000 2.531 65 S HA 0.287 4.757 4.470 -0.000 0.000 0.279 65 S C -0.554 174.032 174.600 -0.025 0.000 1.305 65 S CA -0.374 57.817 58.200 -0.015 0.000 1.058 65 S CB 0.226 63.415 63.200 -0.018 0.000 0.899 65 S HN 0.352 nan 8.310 nan 0.000 0.493 66 V N 5.458 125.361 119.914 -0.019 0.000 2.735 66 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 66 V C -0.382 175.702 176.094 -0.017 0.000 1.061 66 V CA -0.755 61.528 62.300 -0.029 0.000 0.913 66 V CB 2.247 34.057 31.823 -0.021 0.000 1.005 66 V HN 0.644 nan 8.190 nan 0.000 0.428 67 V N 4.133 124.027 119.914 -0.034 0.000 2.483 67 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 67 V C -0.375 175.725 176.094 0.010 0.000 1.035 67 V CA -0.512 61.783 62.300 -0.009 0.000 0.896 67 V CB 2.044 33.849 31.823 -0.030 0.000 0.986 67 V HN 0.614 nan 8.190 nan 0.000 0.447 68 V N 3.751 123.700 119.914 0.058 0.000 2.384 68 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 68 V C -0.310 175.844 176.094 0.100 0.000 1.020 68 V CA -0.442 61.897 62.300 0.064 0.000 0.850 68 V CB 1.423 33.275 31.823 0.048 0.000 0.987 68 V HN 0.986 nan 8.190 nan 0.000 0.436 69 C N 5.437 124.796 119.300 0.097 0.000 2.446 69 C HA 0.684 5.144 4.460 -0.000 0.000 0.329 69 C C 0.618 175.700 174.990 0.154 0.000 1.166 69 C CA -0.425 58.672 59.018 0.133 0.000 1.341 69 C CB 0.818 28.630 27.740 0.120 0.000 1.970 69 C HN 1.054 nan 8.230 nan 0.000 0.452 70 S N 3.544 119.351 115.700 0.178 0.000 2.585 70 S HA 0.346 4.816 4.470 -0.000 0.000 0.273 70 S C 0.956 175.700 174.600 0.240 0.000 1.339 70 S CA 0.487 58.783 58.200 0.160 0.000 1.028 70 S CB 1.253 64.524 63.200 0.118 0.000 0.906 70 S HN 1.075 nan 8.310 nan 0.000 0.528 71 T N -1.612 113.043 114.554 0.168 0.000 2.990 71 T HA 0.529 4.879 4.350 -0.000 0.000 0.250 71 T C 1.207 175.958 174.700 0.085 0.000 1.041 71 T CA 0.374 62.598 62.100 0.207 0.000 1.010 71 T CB -0.882 68.063 68.868 0.129 0.000 1.003 71 T HN 1.967 nan 8.240 nan 0.000 0.499 72 G N 1.498 110.291 108.800 -0.012 0.000 2.796 72 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.226 72 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.226 72 G C -0.620 174.265 174.900 -0.025 0.000 1.381 72 G CA -0.432 44.623 45.100 -0.074 0.000 0.867 72 G HN 0.641 nan 8.290 nan 0.000 0.552 73 I N 2.011 122.561 120.570 -0.034 0.000 2.365 73 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 73 I C 1.026 177.140 176.117 -0.004 0.000 1.004 73 I CA 0.862 62.154 61.300 -0.013 0.000 1.311 73 I CB 0.904 38.891 38.000 -0.022 0.000 1.401 73 I HN 2.014 nan 8.210 nan 0.000 0.491 74 G N 3.746 112.551 108.800 0.009 0.000 2.629 74 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 74 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 74 G C 0.516 175.421 174.900 0.009 0.000 1.232 74 G CA -0.457 44.649 45.100 0.010 0.000 0.803 74 G HN 0.929 nan 8.290 nan 0.000 0.638 75 G N 0.390 109.194 108.800 0.006 0.000 2.440 75 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 75 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 75 G C 0.127 175.027 174.900 0.000 0.000 1.154 75 G CA 2.163 47.265 45.100 0.003 0.000 0.767 75 G HN 0.690 nan 8.290 nan 0.000 0.552 76 P HA -0.107 nan 4.420 nan 0.000 0.215 76 P C 2.454 179.760 177.300 0.010 0.000 1.157 76 P CA 2.319 65.404 63.100 -0.025 0.000 0.868 76 P CB -0.226 31.451 31.700 -0.038 0.000 0.788 77 S N -1.941 113.777 115.700 0.030 0.000 2.402 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 77 S C 1.935 176.640 174.600 0.175 0.000 1.021 77 S CA 1.779 60.039 58.200 0.101 0.000 0.974 77 S CB -1.974 61.234 63.200 0.013 0.000 0.800 77 S HN 0.085 nan 8.310 nan 0.000 0.484 78 T N 2.982 117.588 114.554 0.088 0.000 2.746 78 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 78 T C 2.343 177.042 174.700 -0.002 0.000 1.039 78 T CA 1.748 63.885 62.100 0.061 0.000 1.142 78 T CB -0.694 68.182 68.868 0.014 0.000 0.866 78 T HN 0.793 nan 8.240 nan 0.000 0.444 79 S N 1.307 117.003 115.700 -0.006 0.000 2.399 79 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 79 S C 2.070 176.655 174.600 -0.026 0.000 1.022 79 S CA 0.772 58.962 58.200 -0.017 0.000 0.983 79 S CB -0.740 62.531 63.200 0.119 0.000 0.803 79 S HN 0.496 nan 8.310 nan 0.000 0.480 80 I N 2.132 122.682 120.570 -0.034 0.000 2.202 80 I HA -0.092 4.078 4.170 -0.000 0.000 0.242 80 I C 3.100 179.117 176.117 -0.165 0.000 1.091 80 I CA 1.086 62.320 61.300 -0.109 0.000 1.368 80 I CB -0.657 37.211 38.000 -0.220 0.000 1.058 80 I HN 0.427 nan 8.210 nan 0.000 0.410 81 A N 0.350 123.056 122.820 -0.191 0.000 1.902 81 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 81 A C 2.410 179.949 177.584 -0.075 0.000 1.181 81 A CA 1.734 53.648 52.037 -0.206 0.000 0.623 81 A CB -0.907 18.056 19.000 -0.062 0.000 0.818 81 A HN 0.247 nan 8.150 nan 0.000 0.443 82 V N 0.102 119.938 119.914 -0.129 0.000 2.358 82 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 82 V C 2.612 178.584 176.094 -0.203 0.000 1.047 82 V CA 2.332 64.448 62.300 -0.307 0.000 1.035 82 V CB -0.678 30.786 31.823 -0.598 0.000 0.658 82 V HN 0.758 nan 8.190 nan 0.000 0.452 83 E N 0.987 121.108 120.200 -0.132 0.000 2.085 83 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 83 E C 2.058 178.662 176.600 0.006 0.000 0.994 83 E CA 1.954 58.325 56.400 -0.047 0.000 0.801 83 E CB -0.273 29.431 29.700 0.007 0.000 0.743 83 E HN 0.681 nan 8.360 nan 0.000 0.453 84 E N -0.158 120.043 120.200 0.001 0.000 2.107 84 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 84 E C 2.261 178.890 176.600 0.047 0.000 0.982 84 E CA 0.875 57.288 56.400 0.023 0.000 0.809 84 E CB -0.101 29.602 29.700 0.004 0.000 0.756 84 E HN 0.315 nan 8.360 nan 0.000 0.459 85 L N 0.656 121.930 121.223 0.086 0.000 2.093 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 85 L C 2.564 179.539 176.870 0.174 0.000 1.085 85 L CA 0.879 55.803 54.840 0.141 0.000 0.755 85 L CB -0.408 41.806 42.059 0.258 0.000 0.904 85 L HN 0.132 nan 8.230 nan 0.000 0.435 86 A N -0.526 122.431 122.820 0.228 0.000 1.930 86 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 86 A C 2.204 179.847 177.584 0.099 0.000 1.175 86 A CA 1.250 53.410 52.037 0.204 0.000 0.627 86 A CB -0.396 18.692 19.000 0.147 0.000 0.815 86 A HN 0.447 nan 8.150 nan 0.000 0.443 87 Q N -0.628 119.214 119.800 0.070 0.000 2.181 87 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 87 Q C 1.224 177.246 176.000 0.037 0.000 0.980 87 Q CA 1.138 56.969 55.803 0.046 0.000 0.862 87 Q CB -0.236 28.525 28.738 0.040 0.000 0.905 87 Q HN 0.671 nan 8.270 nan 0.000 0.429 88 L N -1.323 119.923 121.223 0.038 0.000 2.653 88 L HA 0.249 4.589 4.340 -0.000 0.000 0.231 88 L C 0.940 177.818 176.870 0.013 0.000 1.153 88 L CA 0.315 55.167 54.840 0.020 0.000 0.933 88 L CB 0.415 42.481 42.059 0.011 0.000 1.175 88 L HN 0.359 nan 8.230 nan 0.000 0.473 89 G N -0.301 108.513 108.800 0.024 0.000 2.184 89 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 89 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 89 G C 0.172 175.066 174.900 -0.010 0.000 0.995 89 G CA -0.260 44.846 45.100 0.010 0.000 0.651 89 G HN 0.044 nan 8.290 nan 0.000 0.511 90 V N 1.622 121.525 119.914 -0.018 0.000 2.614 90 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 90 V C 1.349 177.392 176.094 -0.084 0.000 1.049 90 V CA 0.099 62.313 62.300 -0.143 0.000 1.038 90 V CB 1.441 33.092 31.823 -0.286 0.000 0.980 90 V HN 0.322 nan 8.190 nan 0.000 0.481 91 R N 1.579 121.984 120.500 -0.158 0.000 2.517 91 R HA 0.216 4.556 4.340 -0.000 0.000 0.265 91 R C 0.037 176.344 176.300 0.012 0.000 0.921 91 R CA 0.104 56.216 56.100 0.020 0.000 1.054 91 R CB 0.994 31.306 30.300 0.021 0.000 1.340 91 R HN 0.657 nan 8.270 nan 0.000 0.551 92 T N 1.288 115.702 114.554 -0.235 0.000 2.841 92 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 92 T C -1.056 173.420 174.700 -0.372 0.000 0.991 92 T CA -0.261 61.761 62.100 -0.130 0.000 0.966 92 T CB 1.261 70.076 68.868 -0.089 0.000 0.962 92 T HN -0.169 nan 8.240 nan 0.000 0.438 93 F N 2.865 122.807 119.950 -0.012 0.000 2.460 93 F HA 0.567 5.094 4.527 -0.000 0.000 0.341 93 F C -0.667 175.127 175.800 -0.011 0.000 1.130 93 F CA -1.078 56.913 58.000 -0.014 0.000 0.962 93 F CB 1.332 40.318 39.000 -0.024 0.000 1.171 93 F HN 0.216 nan 8.300 nan 0.000 0.436 94 L N 4.102 125.384 121.223 0.098 0.000 2.295 94 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 94 L C -0.052 176.858 176.870 0.066 0.000 1.018 94 L CA -0.634 54.242 54.840 0.060 0.000 0.841 94 L CB 1.223 43.291 42.059 0.015 0.000 1.218 94 L HN 0.455 nan 8.230 nan 0.000 0.424 95 R N 2.653 123.191 120.500 0.064 0.000 2.340 95 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 95 R C -1.144 175.176 176.300 0.032 0.000 1.069 95 R CA -0.156 55.976 56.100 0.052 0.000 0.984 95 R CB 1.240 31.566 30.300 0.044 0.000 1.003 95 R HN 0.392 nan 8.270 nan 0.000 0.459 96 V N 4.277 124.209 119.914 0.029 0.000 2.769 96 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 96 V C -0.313 175.793 176.094 0.020 0.000 1.061 96 V CA 0.296 62.607 62.300 0.019 0.000 0.931 96 V CB 1.719 33.549 31.823 0.012 0.000 1.010 96 V HN 0.986 nan 8.190 nan 0.000 0.433 97 G N 2.651 111.461 108.800 0.017 0.000 2.561 97 G HA2 0.553 4.512 3.960 -0.000 0.000 0.310 97 G HA3 0.553 4.512 3.960 -0.000 0.000 0.310 97 G C -0.866 174.045 174.900 0.019 0.000 1.292 97 G CA 0.194 45.306 45.100 0.019 0.000 0.811 97 G HN 1.041 nan 8.290 nan 0.000 0.482 98 T N -1.709 112.859 114.554 0.025 0.000 2.885 98 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 98 T C -0.708 174.016 174.700 0.038 0.000 1.019 98 T CA 0.080 62.198 62.100 0.029 0.000 1.010 98 T CB 2.009 70.896 68.868 0.031 0.000 1.022 98 T HN 1.063 nan 8.240 nan 0.000 0.466 99 T N 1.449 116.024 114.554 0.036 0.000 2.853 99 T HA 0.673 5.023 4.350 -0.000 0.000 0.311 99 T C -0.607 174.112 174.700 0.032 0.000 1.307 99 T CA -0.333 61.789 62.100 0.037 0.000 1.019 99 T CB 1.308 70.189 68.868 0.021 0.000 1.264 99 T HN 1.018 nan 8.240 nan 0.000 0.497 100 G N 1.743 110.566 108.800 0.038 0.000 2.415 100 G HA2 0.633 4.593 3.960 -0.000 0.000 0.317 100 G HA3 0.633 4.593 3.960 -0.000 0.000 0.317 100 G C 0.095 175.007 174.900 0.021 0.000 1.152 100 G CA -0.178 44.940 45.100 0.030 0.000 0.956 100 G HN 0.977 nan 8.290 nan 0.000 0.458 101 A N 2.325 125.133 122.820 -0.020 0.000 2.462 101 A HA 0.466 4.786 4.320 -0.000 0.000 0.243 101 A C 1.160 178.714 177.584 -0.049 0.000 1.076 101 A CA -0.143 51.851 52.037 -0.071 0.000 0.773 101 A CB 0.130 19.059 19.000 -0.118 0.000 1.010 101 A HN 1.320 nan 8.150 nan 0.000 0.493 102 I N -2.038 118.482 120.570 -0.082 0.000 4.154 102 I HA 0.245 4.415 4.170 -0.000 0.000 0.334 102 I C -0.106 175.975 176.117 -0.059 0.000 1.371 102 I CA -0.318 60.959 61.300 -0.038 0.000 1.110 102 I CB 0.191 38.181 38.000 -0.018 0.000 1.085 102 I HN 0.346 nan 8.210 nan 0.000 0.398 103 Q N 1.925 121.642 119.800 -0.137 0.000 2.282 103 Q HA 0.388 4.728 4.340 -0.000 0.000 0.260 103 Q C -1.944 173.961 176.000 -0.157 0.000 0.964 103 Q CA -1.954 53.760 55.803 -0.149 0.000 0.880 103 Q CB 1.892 30.451 28.738 -0.298 0.000 1.286 103 Q HN -0.035 nan 8.270 nan 0.000 0.445 104 P HA -0.162 nan 4.420 nan 0.000 0.219 104 P C 0.848 178.148 177.300 -0.001 0.000 1.146 104 P CA 1.410 64.508 63.100 -0.002 0.000 0.808 104 P CB 0.123 31.854 31.700 0.051 0.000 0.779 105 H N -2.263 116.789 119.070 -0.030 0.000 2.548 105 H HA 0.144 4.700 4.556 -0.000 0.000 0.265 105 H C -0.080 175.228 175.328 -0.034 0.000 0.969 105 H CA 0.160 56.201 56.048 -0.012 0.000 1.155 105 H CB -0.421 29.346 29.762 0.009 0.000 1.394 105 H HN -0.106 nan 8.280 nan 0.000 0.570 106 V N 3.827 123.434 119.914 -0.513 0.000 2.353 106 V HA 0.071 4.191 4.120 -0.000 0.000 0.264 106 V C -0.016 175.991 176.094 -0.145 0.000 1.049 106 V CA -0.694 61.341 62.300 -0.443 0.000 0.896 106 V CB 0.614 32.051 31.823 -0.643 0.000 1.025 106 V HN 0.359 nan 8.190 nan 0.000 0.475 107 N N 2.946 121.643 118.700 -0.006 0.000 2.515 107 N HA 0.348 5.088 4.740 -0.000 0.000 0.279 107 N C -0.108 175.414 175.510 0.020 0.000 1.164 107 N CA -0.487 52.573 53.050 0.015 0.000 0.982 107 N CB 2.000 40.514 38.487 0.045 0.000 1.170 107 N HN 0.346 nan 8.380 nan 0.000 0.474 108 V N 1.079 121.001 119.914 0.012 0.000 2.752 108 V HA 0.086 4.206 4.120 -0.000 0.000 0.306 108 V C 1.619 177.727 176.094 0.024 0.000 1.099 108 V CA 1.597 63.907 62.300 0.016 0.000 1.240 108 V CB 0.033 31.864 31.823 0.014 0.000 0.887 108 V HN 1.069 nan 8.190 nan 0.000 0.499 109 G N 3.296 112.111 108.800 0.025 0.000 2.268 109 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.240 109 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.240 109 G C 0.087 175.008 174.900 0.034 0.000 1.010 109 G CA 0.147 45.262 45.100 0.025 0.000 0.618 109 G HN 0.686 nan 8.290 nan 0.000 0.516 113 V N 4.296 124.225 119.914 0.026 0.000 2.370 113 V HA 0.317 4.437 4.120 -0.000 0.000 0.279 113 V C 0.465 176.560 176.094 0.001 0.000 1.029 113 V CA -0.387 61.914 62.300 0.002 0.000 0.870 113 V CB 1.596 33.408 31.823 -0.017 0.000 0.984 113 V HN 0.716 nan 8.190 nan 0.000 0.451 114 T N 3.724 118.274 114.554 -0.006 0.000 2.799 114 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 114 T C 1.306 176.001 174.700 -0.007 0.000 0.947 114 T CA 0.463 62.556 62.100 -0.012 0.000 1.141 114 T CB 0.755 69.614 68.868 -0.016 0.000 0.891 114 T HN 0.991 nan 8.240 nan 0.000 0.533 115 T N 0.278 114.830 114.554 -0.003 0.000 3.060 115 T HA 0.457 4.807 4.350 -0.000 0.000 0.249 115 T C 0.840 175.547 174.700 0.010 0.000 1.079 115 T CA 0.041 62.147 62.100 0.011 0.000 1.013 115 T CB 0.315 69.196 68.868 0.022 0.000 0.975 115 T HN 0.793 nan 8.240 nan 0.000 0.518 116 G N -0.269 108.526 108.800 -0.008 0.000 2.442 116 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 116 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 116 G C -1.607 173.268 174.900 -0.042 0.000 1.564 116 G CA -0.778 44.313 45.100 -0.015 0.000 0.828 116 G HN 0.163 nan 8.290 nan 0.000 0.571 117 S N -0.505 115.169 115.700 -0.043 0.000 2.500 117 S HA 0.611 5.080 4.470 -0.000 0.000 0.301 117 S C 0.202 174.740 174.600 -0.104 0.000 1.092 117 S CA -0.630 57.523 58.200 -0.078 0.000 1.030 117 S CB 1.873 65.043 63.200 -0.051 0.000 1.031 117 S HN 0.814 nan 8.310 nan 0.000 0.483 118 V N 3.684 123.476 119.914 -0.203 0.000 2.529 118 V HA 0.143 4.263 4.120 -0.000 0.000 0.292 118 V C 0.690 176.698 176.094 -0.142 0.000 1.028 118 V CA 0.052 62.197 62.300 -0.258 0.000 1.074 118 V CB -0.176 31.277 31.823 -0.618 0.000 0.958 118 V HN 0.722 nan 8.190 nan 0.000 0.481 119 R N 5.310 125.780 120.500 -0.049 0.000 3.266 119 R HA 0.321 4.661 4.340 -0.000 0.000 0.224 119 R C -0.017 176.326 176.300 0.071 0.000 1.525 119 R CA -0.160 55.954 56.100 0.023 0.000 1.364 119 R CB -0.007 30.329 30.300 0.060 0.000 1.276 119 R HN 0.668 nan 8.270 nan 0.000 0.660 120 L N 1.832 123.105 121.223 0.084 0.000 2.851 120 L HA 0.097 4.437 4.340 -0.000 0.000 0.237 120 L C 0.410 177.381 176.870 0.168 0.000 1.257 120 L CA -0.189 54.774 54.840 0.205 0.000 1.061 120 L CB -0.759 41.475 42.059 0.292 0.000 1.372 120 L HN 0.496 nan 8.230 nan 0.000 0.493 121 D N -1.260 119.210 120.400 0.117 0.000 2.668 121 D HA 0.365 5.005 4.640 -0.000 0.000 0.249 121 D C 0.791 177.151 176.300 0.100 0.000 1.150 121 D CA -0.092 53.962 54.000 0.090 0.000 1.090 121 D CB 1.444 42.280 40.800 0.060 0.000 1.244 121 D HN -0.091 nan 8.370 nan 0.000 0.636 122 G N -1.544 107.299 108.800 0.073 0.000 2.597 122 G HA2 0.288 4.248 3.960 -0.000 0.000 0.196 122 G HA3 0.288 4.248 3.960 -0.000 0.000 0.196 122 G C 1.197 176.136 174.900 0.065 0.000 1.176 122 G CA 0.649 45.801 45.100 0.087 0.000 0.747 122 G HN 0.613 nan 8.290 nan 0.000 0.821 123 A N 1.792 124.598 122.820 -0.025 0.000 1.969 123 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 123 A C 2.644 180.313 177.584 0.141 0.000 1.169 123 A CA 2.359 54.326 52.037 -0.116 0.000 0.635 123 A CB -0.640 18.325 19.000 -0.059 0.000 0.810 123 A HN 0.815 nan 8.150 nan 0.000 0.445 124 S N 0.461 116.261 115.700 0.167 0.000 2.383 124 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 124 S C 1.676 176.416 174.600 0.233 0.000 1.030 124 S CA 1.570 59.903 58.200 0.223 0.000 1.002 124 S CB -0.819 62.462 63.200 0.135 0.000 0.829 124 S HN 0.455 nan 8.310 nan 0.000 0.467 125 L N 0.845 122.188 121.223 0.200 0.000 2.549 125 L HA 0.015 4.355 4.340 -0.000 0.000 0.229 125 L C 2.243 179.168 176.870 0.092 0.000 1.158 125 L CA 0.925 55.854 54.840 0.148 0.000 0.842 125 L CB -0.698 41.440 42.059 0.132 0.000 0.952 125 L HN 0.507 nan 8.230 nan 0.000 0.452 126 H N -1.881 117.103 119.070 -0.143 0.000 2.548 126 H HA 0.049 4.605 4.556 -0.000 0.000 0.265 126 H C 1.297 176.208 175.328 -0.694 0.000 0.969 126 H CA 0.585 56.384 56.048 -0.415 0.000 1.155 126 H CB 0.462 29.901 29.762 -0.537 0.000 1.394 126 H HN 0.359 nan 8.280 nan 0.000 0.570 127 F N -0.114 119.847 119.950 0.019 0.000 2.667 127 F HA 0.433 4.960 4.527 -0.000 0.000 0.288 127 F C 0.862 176.565 175.800 -0.161 0.000 1.086 127 F CA -0.021 57.931 58.000 -0.080 0.000 1.297 127 F CB 1.048 39.982 39.000 -0.110 0.000 1.059 127 F HN -0.045 nan 8.300 nan 0.000 0.624 128 A N 0.529 123.352 122.820 0.006 0.000 2.566 128 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 128 A C -2.669 174.926 177.584 0.017 0.000 1.059 128 A CA -1.314 50.665 52.037 -0.095 0.000 0.691 128 A CB 0.531 19.296 19.000 -0.392 0.000 1.282 128 A HN -0.157 nan 8.150 nan 0.000 0.401 132 F N 4.586 124.554 119.950 0.029 0.000 2.471 132 F HA 0.359 4.886 4.527 -0.000 0.000 0.353 132 F C -2.045 173.769 175.800 0.024 0.000 1.113 132 F CA -1.988 56.028 58.000 0.028 0.000 1.262 132 F CB 0.690 39.712 39.000 0.037 0.000 1.146 132 F HN -0.215 nan 8.300 nan 0.000 0.578 133 P HA 0.240 nan 4.420 nan 0.000 0.286 133 P C -1.553 175.803 177.300 0.094 0.000 1.269 133 P CA -0.489 62.557 63.100 -0.091 0.000 0.787 133 P CB 1.348 32.917 31.700 -0.218 0.000 0.920 134 A N 3.605 126.488 122.820 0.106 0.000 2.807 134 A HA 0.417 4.737 4.320 -0.000 0.000 0.307 134 A C -0.104 177.515 177.584 0.058 0.000 1.532 134 A CA -0.404 51.701 52.037 0.113 0.000 1.215 134 A CB -0.520 18.523 19.000 0.072 0.000 1.127 134 A HN 0.464 nan 8.150 nan 0.000 0.543 135 V N 4.598 124.556 119.914 0.073 0.000 2.735 135 V HA 0.707 4.826 4.120 -0.000 0.000 0.310 135 V C -2.512 173.620 176.094 0.064 0.000 1.061 135 V CA -2.080 60.248 62.300 0.047 0.000 0.913 135 V CB 2.642 34.476 31.823 0.019 0.000 1.005 135 V HN 0.701 nan 8.190 nan 0.000 0.428 136 P HA 0.231 nan 4.420 nan 0.000 0.276 136 P C -0.961 176.389 177.300 0.084 0.000 1.252 136 P CA -0.177 62.957 63.100 0.056 0.000 0.802 136 P CB 0.768 32.488 31.700 0.033 0.000 1.035 137 D N -0.009 120.440 120.400 0.082 0.000 2.455 137 D HA -0.053 4.587 4.640 -0.000 0.000 0.241 137 D C 0.835 177.208 176.300 0.122 0.000 1.138 137 D CA -0.126 53.939 54.000 0.107 0.000 0.877 137 D CB 0.057 40.910 40.800 0.088 0.000 1.187 137 D HN 0.202 nan 8.370 nan 0.000 0.451 138 F N 2.875 122.834 119.950 0.015 0.000 2.146 138 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 138 F C 1.723 177.529 175.800 0.009 0.000 1.096 138 F CA 1.372 59.377 58.000 0.009 0.000 1.275 138 F CB 0.012 39.016 39.000 0.005 0.000 1.008 138 F HN 0.461 nan 8.300 nan 0.000 0.480 139 D N -0.176 120.285 120.400 0.102 0.000 2.144 139 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 139 D C 2.523 178.786 176.300 -0.062 0.000 0.984 139 D CA 1.493 55.496 54.000 0.006 0.000 0.834 139 D CB -0.501 40.333 40.800 0.057 0.000 0.955 139 D HN 0.232 nan 8.370 nan 0.000 0.465 140 V N 1.404 121.298 119.914 -0.033 0.000 2.323 140 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 140 V C 2.568 178.613 176.094 -0.082 0.000 1.041 140 V CA 1.605 63.883 62.300 -0.037 0.000 1.025 140 V CB -0.751 31.074 31.823 0.002 0.000 0.656 140 V HN 0.160 nan 8.190 nan 0.000 0.451 141 A N -0.110 122.639 122.820 -0.120 0.000 1.908 141 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 141 A C 2.400 179.855 177.584 -0.214 0.000 1.181 141 A CA 2.657 54.602 52.037 -0.154 0.000 0.627 141 A CB -1.043 17.850 19.000 -0.178 0.000 0.818 141 A HN 0.500 nan 8.150 nan 0.000 0.445 142 T N 0.390 114.746 114.554 -0.331 0.000 2.708 142 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 142 T C 1.352 175.958 174.700 -0.157 0.000 1.037 142 T CA 0.985 62.901 62.100 -0.307 0.000 1.146 142 T CB -0.568 68.069 68.868 -0.385 0.000 0.865 142 T HN 0.686 nan 8.240 nan 0.000 0.435 146 A N 1.763 124.549 122.820 -0.056 0.000 1.858 146 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 146 A C 2.283 179.846 177.584 -0.035 0.000 1.190 146 A CA 2.372 54.383 52.037 -0.044 0.000 0.617 146 A CB -0.954 18.020 19.000 -0.042 0.000 0.827 146 A HN 0.492 nan 8.150 nan 0.000 0.443 147 A N -0.244 122.556 122.820 -0.034 0.000 1.917 147 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 147 A C 2.497 180.065 177.584 -0.026 0.000 1.182 147 A CA 2.508 54.529 52.037 -0.027 0.000 0.633 147 A CB -1.026 17.959 19.000 -0.026 0.000 0.819 147 A HN 1.126 nan 8.150 nan 0.000 0.448 148 A N -0.948 121.854 122.820 -0.029 0.000 1.897 148 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 148 A C 2.120 179.685 177.584 -0.031 0.000 1.181 148 A CA 1.521 53.542 52.037 -0.027 0.000 0.620 148 A CB -0.549 18.434 19.000 -0.029 0.000 0.821 148 A HN 0.649 nan 8.150 nan 0.000 0.443 149 Q N -0.335 119.443 119.800 -0.036 0.000 2.084 149 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 149 Q C 1.770 177.753 176.000 -0.028 0.000 0.978 149 Q CA 1.632 57.413 55.803 -0.036 0.000 0.844 149 Q CB -0.241 28.474 28.738 -0.038 0.000 0.898 149 Q HN 0.752 nan 8.270 nan 0.000 0.426 150 E N 0.450 120.635 120.200 -0.024 0.000 2.401 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 150 E C 1.944 178.534 176.600 -0.017 0.000 1.023 150 E CA 1.040 57.429 56.400 -0.019 0.000 0.859 150 E CB 0.007 29.697 29.700 -0.018 0.000 0.780 150 E HN 0.313 nan 8.360 nan 0.000 0.523 151 S N -1.081 114.608 115.700 -0.018 0.000 2.489 151 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 151 S C 1.747 176.339 174.600 -0.013 0.000 0.995 151 S CA 0.589 58.780 58.200 -0.014 0.000 0.934 151 S CB 0.336 63.528 63.200 -0.014 0.000 0.771 151 S HN 0.377 nan 8.310 nan 0.000 0.522 152 G N 0.852 109.642 108.800 -0.017 0.000 2.234 152 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.235 152 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.235 152 G C 0.367 175.257 174.900 -0.018 0.000 0.997 152 G CA -0.011 45.079 45.100 -0.016 0.000 0.623 152 G HN 1.306 nan 8.290 nan 0.000 0.514 153 A N 0.429 123.238 122.820 -0.019 0.000 2.406 153 A HA 0.607 4.927 4.320 -0.000 0.000 0.243 153 A C 0.837 178.395 177.584 -0.043 0.000 1.082 153 A CA 1.275 53.299 52.037 -0.021 0.000 0.786 153 A CB 0.138 19.130 19.000 -0.014 0.000 1.029 153 A HN 0.863 nan 8.150 nan 0.000 0.495 154 T N 1.205 115.729 114.554 -0.051 0.000 2.851 154 T HA 0.437 4.787 4.350 -0.000 0.000 0.298 154 T C -0.135 174.445 174.700 -0.200 0.000 0.977 154 T CA -0.026 62.001 62.100 -0.122 0.000 1.126 154 T CB 0.354 69.165 68.868 -0.096 0.000 0.916 154 T HN 0.436 nan 8.240 nan 0.000 0.529 155 V N 5.203 124.947 119.914 -0.284 0.000 2.495 155 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 155 V C -0.113 175.756 176.094 -0.376 0.000 1.031 155 V CA -0.932 61.232 62.300 -0.226 0.000 0.871 155 V CB 1.483 33.238 31.823 -0.113 0.000 0.988 155 V HN 0.878 nan 8.190 nan 0.000 0.432 159 V N 0.626 120.521 119.914 -0.033 0.000 2.583 159 V HA 0.565 4.685 4.120 -0.000 0.000 0.287 159 V C 0.392 176.415 176.094 -0.119 0.000 1.051 159 V CA 0.029 62.287 62.300 -0.070 0.000 1.010 159 V CB 1.288 33.066 31.823 -0.075 0.000 0.988 159 V HN 0.756 nan 8.190 nan 0.000 0.478 160 T N 3.842 118.314 114.554 -0.137 0.000 2.856 160 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 160 T C -0.045 174.499 174.700 -0.259 0.000 1.008 160 T CA -0.288 61.706 62.100 -0.177 0.000 0.997 160 T CB 1.622 70.427 68.868 -0.105 0.000 0.992 160 T HN 0.900 nan 8.240 nan 0.000 0.454 161 A N 2.260 124.846 122.820 -0.391 0.000 2.276 161 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 161 A C 0.334 177.838 177.584 -0.135 0.000 1.235 161 A CA -0.488 51.270 52.037 -0.464 0.000 0.867 161 A CB 0.425 18.873 19.000 -0.920 0.000 1.137 161 A HN 0.635 nan 8.150 nan 0.000 0.527 162 S N 2.123 117.775 115.700 -0.080 0.000 2.448 162 S HA 0.529 4.999 4.470 -0.000 0.000 0.320 162 S C -0.092 174.535 174.600 0.045 0.000 1.071 162 S CA -0.332 57.873 58.200 0.008 0.000 1.113 162 S CB 0.441 63.634 63.200 -0.013 0.000 0.972 162 S HN 0.941 nan 8.310 nan 0.000 0.465 163 S N 3.248 118.982 115.700 0.057 0.000 2.509 163 S HA 0.364 4.834 4.470 -0.000 0.000 0.297 163 S C 0.414 175.003 174.600 -0.019 0.000 1.118 163 S CA -0.619 57.581 58.200 0.000 0.000 1.074 163 S CB 1.199 64.327 63.200 -0.119 0.000 1.038 163 S HN 0.732 nan 8.310 nan 0.000 0.498 164 D N 1.851 122.242 120.400 -0.014 0.000 2.348 164 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 164 D C 0.783 177.072 176.300 -0.019 0.000 0.970 164 D CA 0.876 54.876 54.000 -0.000 0.000 0.889 164 D CB 0.199 41.018 40.800 0.031 0.000 0.912 164 D HN 0.713 nan 8.370 nan 0.000 0.524 165 T N -3.939 110.566 114.554 -0.081 0.000 2.916 165 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 165 T C 0.420 175.061 174.700 -0.100 0.000 1.055 165 T CA -0.883 61.185 62.100 -0.053 0.000 1.009 165 T CB 1.251 70.081 68.868 -0.063 0.000 1.118 165 T HN -0.113 nan 8.240 nan 0.000 0.497 166 F N -0.273 119.559 119.950 -0.198 0.000 2.530 166 F HA 0.267 4.794 4.527 -0.000 0.000 0.292 166 F C 0.863 176.351 175.800 -0.521 0.000 1.109 166 F CA 0.438 58.206 58.000 -0.385 0.000 1.450 166 F CB 0.018 38.748 39.000 -0.450 0.000 1.114 166 F HN 0.672 nan 8.300 nan 0.000 0.560 167 Y N 0.727 120.979 120.300 -0.079 0.000 2.503 167 Y HA 0.174 4.724 4.550 -0.000 0.000 0.236 167 Y C -0.510 175.217 175.900 -0.288 0.000 1.047 167 Y CA 0.368 58.387 58.100 -0.134 0.000 1.267 167 Y CB -1.792 36.672 38.460 0.006 0.000 1.093 167 Y HN -0.254 nan 8.280 nan 0.000 0.490 168 P HA -0.107 nan 4.420 nan 0.000 0.217 168 P C 1.428 178.469 177.300 -0.431 0.000 1.150 168 P CA 2.236 65.210 63.100 -0.209 0.000 0.832 168 P CB -0.239 31.406 31.700 -0.092 0.000 0.787 169 G N -0.213 108.220 108.800 -0.612 0.000 2.598 169 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 169 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 169 G C 1.305 175.726 174.900 -0.799 0.000 1.131 169 G CA 0.228 44.672 45.100 -1.093 0.000 0.785 169 G HN 0.377 nan 8.290 nan 0.000 0.539 170 Q N -0.626 118.697 119.800 -0.796 0.000 2.172 170 Q HA 0.215 4.555 4.340 -0.000 0.000 0.217 170 Q C 0.012 175.639 176.000 -0.621 0.000 0.832 170 Q CA -0.225 54.860 55.803 -1.197 0.000 1.010 170 Q CB 0.571 28.465 28.738 -1.408 0.000 1.133 170 Q HN 0.597 nan 8.270 nan 0.000 0.489 171 E N 1.645 121.605 120.200 -0.400 0.000 2.320 171 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 171 E C -0.919 175.485 176.600 -0.328 0.000 1.183 171 E CA 0.101 56.323 56.400 -0.296 0.000 0.713 171 E CB -0.332 29.342 29.700 -0.045 0.000 1.226 171 E HN 0.321 nan 8.360 nan 0.000 0.382 172 R N 0.156 120.456 120.500 -0.333 0.000 2.254 172 R HA 0.188 4.528 4.340 -0.000 0.000 0.318 172 R C 0.241 176.412 176.300 -0.215 0.000 1.031 172 R CA -0.137 55.864 56.100 -0.164 0.000 0.905 172 R CB 0.461 30.733 30.300 -0.047 0.000 1.050 172 R HN 0.220 nan 8.270 nan 0.000 0.456 173 Y N -0.214 120.118 120.300 0.054 0.000 2.458 173 Y HA 0.072 4.622 4.550 -0.000 0.000 0.254 173 Y C 0.270 176.199 175.900 0.049 0.000 1.120 173 Y CA -0.091 58.036 58.100 0.045 0.000 1.282 173 Y CB 0.718 39.193 38.460 0.026 0.000 1.109 173 Y HN 0.418 nan 8.280 nan 0.000 0.526 174 D N 1.562 122.077 120.400 0.191 0.000 2.619 174 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 174 D C 0.331 176.698 176.300 0.112 0.000 1.133 174 D CA 0.335 54.420 54.000 0.142 0.000 1.017 174 D CB 0.036 40.917 40.800 0.136 0.000 1.077 174 D HN 0.251 nan 8.370 nan 0.000 0.503 175 T N -3.393 111.198 114.554 0.062 0.000 2.716 175 T HA 0.274 4.624 4.350 -0.000 0.000 0.286 175 T C 1.038 175.756 174.700 0.029 0.000 1.052 175 T CA -0.888 61.206 62.100 -0.011 0.000 1.024 175 T CB 0.661 69.496 68.868 -0.055 0.000 1.349 175 T HN 0.044 nan 8.240 nan 0.000 0.525 176 F N 1.586 121.467 119.950 -0.115 0.000 2.091 176 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 176 F C 2.508 178.287 175.800 -0.034 0.000 1.103 176 F CA 2.540 60.496 58.000 -0.073 0.000 1.228 176 F CB -0.340 38.606 39.000 -0.089 0.000 0.984 176 F HN 0.805 nan 8.300 nan 0.000 0.477 177 T N -3.148 111.268 114.554 -0.231 0.000 3.044 177 T HA 0.265 4.615 4.350 -0.000 0.000 0.255 177 T C 1.753 176.375 174.700 -0.130 0.000 1.073 177 T CA 0.618 62.543 62.100 -0.291 0.000 1.125 177 T CB -0.214 68.588 68.868 -0.109 0.000 0.908 177 T HN 0.717 nan 8.240 nan 0.000 0.480 178 G N 1.827 110.607 108.800 -0.032 0.000 2.166 178 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 178 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 178 G C 0.092 175.087 174.900 0.158 0.000 0.986 178 G CA 0.233 45.374 45.100 0.069 0.000 0.683 178 G HN 0.718 nan 8.290 nan 0.000 0.527 179 R N -1.057 119.497 120.500 0.090 0.000 2.711 179 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 179 R C -0.729 175.601 176.300 0.051 0.000 0.968 179 R CA -0.820 55.352 56.100 0.119 0.000 0.924 179 R CB 2.515 32.853 30.300 0.064 0.000 1.162 179 R HN 0.081 nan 8.270 nan 0.000 0.465 180 V N 2.484 122.445 119.914 0.079 0.000 2.588 180 V HA 0.191 4.311 4.120 -0.000 0.000 0.304 180 V C 0.036 176.189 176.094 0.097 0.000 1.042 180 V CA -0.889 61.408 62.300 -0.006 0.000 0.877 180 V CB 2.040 33.739 31.823 -0.207 0.000 0.996 180 V HN 0.532 nan 8.190 nan 0.000 0.425 181 V N 5.737 125.722 119.914 0.119 0.000 2.901 181 V HA 0.066 4.186 4.120 -0.000 0.000 0.307 181 V C 1.852 178.013 176.094 0.112 0.000 1.084 181 V CA 0.727 63.101 62.300 0.122 0.000 1.184 181 V CB 0.902 32.815 31.823 0.149 0.000 0.941 181 V HN 0.967 nan 8.190 nan 0.000 0.493 182 R N 3.621 124.158 120.500 0.062 0.000 2.159 182 R HA -0.258 4.081 4.340 -0.000 0.000 0.252 182 R C 2.329 178.615 176.300 -0.023 0.000 1.144 182 R CA 2.750 58.866 56.100 0.026 0.000 0.961 182 R CB -0.417 29.887 30.300 0.006 0.000 0.877 182 R HN 0.842 nan 8.270 nan 0.000 0.444 183 R N -0.725 119.720 120.500 -0.091 0.000 2.117 183 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 183 R C 1.324 177.375 176.300 -0.414 0.000 1.143 183 R CA 2.045 57.968 56.100 -0.296 0.000 0.968 183 R CB -0.203 29.824 30.300 -0.455 0.000 0.863 183 R HN 0.338 nan 8.270 nan 0.000 0.444 184 F N 0.398 120.367 119.950 0.031 0.000 2.695 184 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 184 F C 0.389 176.193 175.800 0.006 0.000 1.091 184 F CA -0.461 57.555 58.000 0.026 0.000 1.300 184 F CB 0.409 39.428 39.000 0.030 0.000 1.071 184 F HN -0.081 nan 8.300 nan 0.000 0.578 185 Q N 0.527 120.410 119.800 0.137 0.000 2.271 185 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 185 Q C 1.248 177.291 176.000 0.072 0.000 1.051 185 Q CA 0.878 56.766 55.803 0.142 0.000 0.901 185 Q CB 0.659 29.468 28.738 0.119 0.000 1.174 185 Q HN 0.527 nan 8.270 nan 0.000 0.385 186 G N 1.856 110.710 108.800 0.090 0.000 2.205 186 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 186 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 186 G C 0.385 175.236 174.900 -0.081 0.000 0.980 186 G CA 0.317 45.423 45.100 0.009 0.000 0.632 186 G HN 0.741 nan 8.290 nan 0.000 0.533 190 E N 0.040 120.111 120.200 -0.215 0.000 2.031 190 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 190 E C 1.237 177.745 176.600 -0.152 0.000 0.994 190 E CA 1.886 58.114 56.400 -0.286 0.000 0.800 190 E CB -0.230 29.134 29.700 -0.561 0.000 0.752 190 E HN 0.480 nan 8.360 nan 0.000 0.447 191 W N 0.931 122.238 121.300 0.010 0.000 2.363 191 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 191 W C 2.602 179.087 176.519 -0.057 0.000 1.212 191 W CA 0.400 57.717 57.345 -0.048 0.000 1.260 191 W CB -0.149 29.228 29.460 -0.138 0.000 1.131 191 W HN 0.194 nan 8.180 nan 0.000 0.530 192 Q N 0.431 120.316 119.800 0.142 0.000 2.061 192 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 192 Q C 0.712 176.751 176.000 0.066 0.000 0.984 192 Q CA 1.017 56.867 55.803 0.078 0.000 0.846 192 Q CB -0.404 28.366 28.738 0.053 0.000 0.902 192 Q HN 0.140 nan 8.270 nan 0.000 0.421 196 V N 1.879 121.807 119.914 0.023 0.000 2.763 196 V HA 0.148 4.268 4.120 -0.000 0.000 0.306 196 V C 1.723 177.757 176.094 -0.100 0.000 1.059 196 V CA 0.390 62.652 62.300 -0.064 0.000 1.138 196 V CB 1.404 33.156 31.823 -0.118 0.000 0.940 196 V HN 0.275 nan 8.190 nan 0.000 0.489 197 L N 3.359 124.501 121.223 -0.136 0.000 2.298 197 L HA 0.222 4.561 4.340 -0.000 0.000 0.209 197 L C 0.794 177.551 176.870 -0.188 0.000 1.084 197 L CA 0.778 55.522 54.840 -0.160 0.000 0.816 197 L CB -0.114 41.861 42.059 -0.139 0.000 0.967 197 L HN 1.004 nan 8.230 nan 0.000 0.460 198 N N -2.684 115.883 118.700 -0.220 0.000 2.961 198 N HA 0.337 5.077 4.740 -0.000 0.000 0.245 198 N C -1.401 173.944 175.510 -0.275 0.000 1.404 198 N CA -0.761 52.176 53.050 -0.188 0.000 0.880 198 N CB 0.985 39.413 38.487 -0.098 0.000 1.461 198 N HN -0.284 nan 8.380 nan 0.000 0.510 199 F N 0.057 119.954 119.950 -0.089 0.000 2.458 199 F HA 0.582 5.109 4.527 -0.000 0.000 0.330 199 F C 0.081 175.823 175.800 -0.095 0.000 1.082 199 F CA 0.061 57.994 58.000 -0.111 0.000 0.995 199 F CB 1.777 40.690 39.000 -0.144 0.000 1.170 199 F HN 0.824 nan 8.300 nan 0.000 0.478 203 S N 0.925 116.626 115.700 0.000 0.000 2.368 203 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 203 S C 2.202 176.796 174.600 -0.010 0.000 1.030 203 S CA 1.125 59.320 58.200 -0.007 0.000 0.999 203 S CB -0.279 62.915 63.200 -0.010 0.000 0.844 203 S HN 0.291 nan 8.310 nan 0.000 0.459 204 A N 1.835 124.652 122.820 -0.005 0.000 1.883 204 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 204 A C 2.466 180.056 177.584 0.010 0.000 1.186 204 A CA 2.215 54.257 52.037 0.007 0.000 0.624 204 A CB -1.741 17.268 19.000 0.015 0.000 0.822 204 A HN 0.591 nan 8.150 nan 0.000 0.444 205 T N 0.080 114.635 114.554 0.003 0.000 2.708 205 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 205 T C 1.871 176.508 174.700 -0.104 0.000 1.037 205 T CA 1.519 63.611 62.100 -0.014 0.000 1.146 205 T CB -0.443 68.424 68.868 -0.001 0.000 0.865 205 T HN 0.342 nan 8.240 nan 0.000 0.435 206 L N 1.094 122.259 121.223 -0.096 0.000 2.012 206 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 206 L C 2.168 178.953 176.870 -0.141 0.000 1.073 206 L CA 1.705 56.458 54.840 -0.145 0.000 0.748 206 L CB -0.731 41.280 42.059 -0.080 0.000 0.891 206 L HN 0.251 nan 8.230 nan 0.000 0.431 207 L N -1.083 120.102 121.223 -0.064 0.000 2.093 207 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 207 L C 1.260 178.127 176.870 -0.005 0.000 1.085 207 L CA 0.652 55.481 54.840 -0.020 0.000 0.755 207 L CB -1.093 40.976 42.059 0.017 0.000 0.904 207 L HN 0.271 nan 8.230 nan 0.000 0.435 211 A N 1.449 124.270 122.820 0.003 0.000 2.024 211 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 211 A C 1.935 179.584 177.584 0.108 0.000 1.164 211 A CA 2.561 54.678 52.037 0.132 0.000 0.643 211 A CB -0.538 18.649 19.000 0.312 0.000 0.806 211 A HN 1.104 nan 8.150 nan 0.000 0.451 212 S N -2.201 113.441 115.700 -0.096 0.000 2.556 212 S HA 0.206 4.676 4.470 -0.000 0.000 0.216 212 S C 0.918 175.465 174.600 -0.088 0.000 0.970 212 S CA 0.621 58.695 58.200 -0.209 0.000 0.912 212 S CB 0.188 63.078 63.200 -0.518 0.000 0.790 212 S HN 0.268 nan 8.310 nan 0.000 0.504 213 S N 0.457 116.118 115.700 -0.065 0.000 2.819 213 S HA 0.536 5.006 4.470 -0.000 0.000 0.249 213 S C 1.023 175.621 174.600 -0.004 0.000 1.030 213 S CA -0.083 58.094 58.200 -0.038 0.000 1.052 213 S CB 0.679 63.830 63.200 -0.082 0.000 1.017 213 S HN 0.986 nan 8.310 nan 0.000 0.576 214 G N 2.009 110.819 108.800 0.017 0.000 2.176 214 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 214 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 214 G C -0.202 174.729 174.900 0.052 0.000 1.024 214 G CA 0.108 45.232 45.100 0.040 0.000 0.755 214 G HN 0.466 nan 8.290 nan 0.000 0.507 215 L N -0.905 120.348 121.223 0.049 0.000 2.334 215 L HA 0.593 4.933 4.340 -0.000 0.000 0.273 215 L C 0.500 177.438 176.870 0.113 0.000 1.013 215 L CA -1.086 53.818 54.840 0.105 0.000 0.816 215 L CB 1.720 43.833 42.059 0.091 0.000 1.278 215 L HN -0.008 nan 8.230 nan 0.000 0.431 216 K N 1.865 122.357 120.400 0.154 0.000 2.227 216 K HA 0.736 5.056 4.320 -0.000 0.000 0.280 216 K C -0.694 176.008 176.600 0.170 0.000 1.041 216 K CA -0.219 56.145 56.287 0.128 0.000 0.905 216 K CB 1.674 34.227 32.500 0.089 0.000 1.068 216 K HN 0.669 nan 8.250 nan 0.000 0.470 217 A N 1.818 124.709 122.820 0.118 0.000 2.556 217 A HA 0.898 5.218 4.320 -0.000 0.000 0.294 217 A C -0.800 176.824 177.584 0.066 0.000 1.091 217 A CA -0.560 51.547 52.037 0.115 0.000 0.704 217 A CB 2.069 21.111 19.000 0.070 0.000 1.300 217 A HN 0.738 nan 8.150 nan 0.000 0.406 218 G N -1.198 107.635 108.800 0.056 0.000 2.608 218 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 218 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 218 G C -1.437 173.478 174.900 0.025 0.000 1.425 218 G CA -0.198 44.919 45.100 0.028 0.000 0.787 218 G HN 1.330 nan 8.290 nan 0.000 0.484 219 C N -0.347 118.960 119.300 0.011 0.000 2.609 219 C HA 0.843 5.303 4.460 -0.000 0.000 0.313 219 C C -0.273 174.719 174.990 0.004 0.000 1.175 219 C CA -0.718 58.307 59.018 0.011 0.000 1.434 219 C CB 0.779 28.524 27.740 0.008 0.000 2.005 219 C HN 0.796 nan 8.230 nan 0.000 0.471 220 V N 2.238 122.156 119.914 0.006 0.000 2.841 220 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 220 V C -0.681 175.418 176.094 0.009 0.000 1.090 220 V CA 0.072 62.374 62.300 0.004 0.000 0.930 220 V CB 1.968 33.790 31.823 -0.002 0.000 1.014 220 V HN 1.342 nan 8.190 nan 0.000 0.425 221 A N 3.811 126.637 122.820 0.011 0.000 2.515 221 A HA 0.909 5.229 4.320 -0.000 0.000 0.298 221 A C -0.196 177.399 177.584 0.018 0.000 1.059 221 A CA -0.153 51.893 52.037 0.014 0.000 0.698 221 A CB 1.850 20.858 19.000 0.013 0.000 1.289 221 A HN 1.615 nan 8.150 nan 0.000 0.404 222 G N 0.067 108.878 108.800 0.017 0.000 2.356 222 G HA2 0.518 4.477 3.960 -0.000 0.000 0.298 222 G HA3 0.518 4.477 3.960 -0.000 0.000 0.298 222 G C -0.569 174.343 174.900 0.020 0.000 1.145 222 G CA -0.325 44.787 45.100 0.019 0.000 0.850 222 G HN 0.889 nan 8.290 nan 0.000 0.487 223 V N 4.060 123.987 119.914 0.022 0.000 2.372 223 V HA 0.104 4.224 4.120 -0.000 0.000 0.261 223 V C 1.291 177.394 176.094 0.015 0.000 1.055 223 V CA -0.116 62.192 62.300 0.014 0.000 0.930 223 V CB 0.477 32.303 31.823 0.005 0.000 1.031 223 V HN 0.773 nan 8.190 nan 0.000 0.479 224 I N 3.620 124.200 120.570 0.018 0.000 3.645 224 I HA 0.473 4.643 4.170 -0.000 0.000 0.300 224 I C 0.591 176.720 176.117 0.020 0.000 1.260 224 I CA 0.537 61.849 61.300 0.019 0.000 1.365 224 I CB 0.359 38.373 38.000 0.023 0.000 1.077 224 I HN 0.532 nan 8.210 nan 0.000 0.439 225 I N -0.782 119.798 120.570 0.018 0.000 2.841 225 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 225 I C -2.187 173.934 176.117 0.006 0.000 1.304 225 I CA -0.699 60.611 61.300 0.017 0.000 1.019 225 I CB 2.404 40.422 38.000 0.029 0.000 1.282 225 I HN -0.075 nan 8.210 nan 0.000 0.432 226 N N 4.819 123.521 118.700 0.004 0.000 2.448 226 N HA 0.425 5.165 4.740 -0.000 0.000 0.279 226 N C -0.214 175.300 175.510 0.006 0.000 1.025 226 N CA -0.607 52.439 53.050 -0.007 0.000 0.898 226 N CB 2.389 40.863 38.487 -0.022 0.000 1.303 226 N HN 0.784 nan 8.380 nan 0.000 0.495 227 R N 0.653 121.162 120.500 0.015 0.000 2.323 227 R HA 0.005 4.345 4.340 -0.000 0.000 0.198 227 R C 1.020 177.339 176.300 0.031 0.000 0.988 227 R CA 1.109 57.226 56.100 0.028 0.000 1.041 227 R CB 0.143 30.471 30.300 0.046 0.000 0.926 227 R HN 0.636 nan 8.270 nan 0.000 0.476 228 T N -3.957 110.608 114.554 0.019 0.000 3.023 228 T HA 0.128 4.478 4.350 -0.000 0.000 0.253 228 T C 0.639 175.349 174.700 0.017 0.000 1.038 228 T CA -0.240 61.872 62.100 0.020 0.000 0.962 228 T CB 0.477 69.354 68.868 0.015 0.000 1.018 228 T HN -0.000 nan 8.240 nan 0.000 0.521 229 Q N 1.335 121.143 119.800 0.013 0.000 2.241 229 Q HA 0.433 4.773 4.340 -0.000 0.000 0.254 229 Q C 0.835 176.846 176.000 0.018 0.000 0.917 229 Q CA -0.648 55.164 55.803 0.014 0.000 0.919 229 Q CB 1.900 30.644 28.738 0.010 0.000 1.237 229 Q HN 0.500 nan 8.270 nan 0.000 0.434 230 K N 1.139 121.550 120.400 0.018 0.000 2.284 230 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 230 K C 0.663 177.274 176.600 0.019 0.000 1.048 230 K CA 0.061 56.359 56.287 0.020 0.000 0.987 230 K CB 0.402 32.913 32.500 0.019 0.000 0.800 230 K HN 0.557 nan 8.250 nan 0.000 0.486 237 T N 1.307 115.865 114.554 0.007 0.000 2.778 237 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 237 T C 1.817 176.522 174.700 0.008 0.000 1.050 237 T CA 1.797 63.902 62.100 0.008 0.000 1.137 237 T CB -0.522 68.352 68.868 0.010 0.000 0.860 237 T HN 0.343 nan 8.240 nan 0.000 0.468 238 L N 0.822 122.050 121.223 0.008 0.000 1.989 238 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 238 L C 2.667 179.540 176.870 0.005 0.000 1.071 238 L CA 2.086 56.931 54.840 0.008 0.000 0.749 238 L CB -0.590 41.474 42.059 0.009 0.000 0.890 238 L HN 0.413 nan 8.230 nan 0.000 0.431 239 K N 0.716 121.118 120.400 0.003 0.000 2.063 239 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 239 K C 1.825 178.425 176.600 0.000 0.000 1.048 239 K CA 1.990 58.277 56.287 0.001 0.000 0.928 239 K CB -0.446 32.054 32.500 -0.001 0.000 0.713 239 K HN 0.228 nan 8.250 nan 0.000 0.442 240 E N 0.502 120.703 120.200 0.002 0.000 2.204 240 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 240 E C 1.396 177.997 176.600 0.003 0.000 0.990 240 E CA 1.777 58.178 56.400 0.002 0.000 0.821 240 E CB -0.203 29.499 29.700 0.003 0.000 0.750 240 E HN 0.435 nan 8.360 nan 0.000 0.477 241 T N 0.752 115.309 114.554 0.005 0.000 2.851 241 T HA -0.070 4.280 4.350 -0.000 0.000 0.262 241 T C 1.367 176.070 174.700 0.005 0.000 1.043 241 T CA 1.038 63.142 62.100 0.007 0.000 1.140 241 T CB -0.148 68.726 68.868 0.010 0.000 0.872 241 T HN 0.230 nan 8.240 nan 0.000 0.446 242 E N 1.656 121.858 120.200 0.003 0.000 2.049 242 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 242 E C 2.562 179.161 176.600 -0.003 0.000 1.007 242 E CA 1.437 57.837 56.400 0.000 0.000 0.809 242 E CB -0.426 29.273 29.700 -0.002 0.000 0.749 242 E HN 0.504 nan 8.360 nan 0.000 0.450 243 A N 1.638 124.455 122.820 -0.004 0.000 1.877 243 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 243 A C 2.228 179.809 177.584 -0.006 0.000 1.186 243 A CA 1.633 53.666 52.037 -0.006 0.000 0.620 243 A CB -0.567 18.430 19.000 -0.006 0.000 0.822 243 A HN 0.109 nan 8.150 nan 0.000 0.443 244 R N 0.251 120.749 120.500 -0.003 0.000 2.091 244 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 244 R C 2.502 178.800 176.300 -0.004 0.000 1.136 244 R CA 2.084 58.182 56.100 -0.003 0.000 0.959 244 R CB -0.275 30.025 30.300 -0.001 0.000 0.856 244 R HN 0.697 nan 8.270 nan 0.000 0.437 245 S N 0.783 116.482 115.700 -0.001 0.000 2.383 245 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 245 S C 2.133 176.732 174.600 -0.003 0.000 1.026 245 S CA 1.162 59.362 58.200 -0.000 0.000 0.981 245 S CB -0.644 62.559 63.200 0.004 0.000 0.818 245 S HN 0.595 nan 8.310 nan 0.000 0.472 246 I N -0.523 120.044 120.570 -0.006 0.000 2.500 246 I HA 0.038 4.208 4.170 -0.000 0.000 0.252 246 I C 2.206 178.317 176.117 -0.010 0.000 1.142 246 I CA 0.871 62.166 61.300 -0.009 0.000 1.451 246 I CB -0.372 37.620 38.000 -0.013 0.000 1.093 246 I HN 0.078 nan 8.210 nan 0.000 0.430 247 K N 1.533 121.928 120.400 -0.010 0.000 2.026 247 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 247 K C 2.215 178.809 176.600 -0.011 0.000 1.048 247 K CA 1.658 57.939 56.287 -0.010 0.000 0.929 247 K CB -0.351 32.144 32.500 -0.009 0.000 0.713 247 K HN 0.230 nan 8.250 nan 0.000 0.439 248 V N 1.078 120.986 119.914 -0.010 0.000 2.287 248 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 248 V C 2.195 178.282 176.094 -0.012 0.000 1.053 248 V CA 1.621 63.914 62.300 -0.011 0.000 1.027 248 V CB -0.305 31.512 31.823 -0.010 0.000 0.646 248 V HN 0.193 nan 8.190 nan 0.000 0.447 249 V N -0.587 119.322 119.914 -0.009 0.000 2.515 249 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 249 V C 2.303 178.391 176.094 -0.011 0.000 1.058 249 V CA 1.901 64.196 62.300 -0.008 0.000 1.064 249 V CB 0.327 32.148 31.823 -0.003 0.000 0.675 249 V HN 0.391 nan 8.190 nan 0.000 0.461 250 V N -0.234 119.673 119.914 -0.012 0.000 2.358 250 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 250 V C 2.676 178.761 176.094 -0.014 0.000 1.047 250 V CA 2.011 64.304 62.300 -0.013 0.000 1.035 250 V CB -0.636 31.180 31.823 -0.012 0.000 0.658 250 V HN 0.522 nan 8.190 nan 0.000 0.452 251 E N 0.337 120.528 120.200 -0.014 0.000 2.110 251 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 251 E C 2.344 178.934 176.600 -0.018 0.000 0.988 251 E CA 1.464 57.855 56.400 -0.015 0.000 0.804 251 E CB -0.392 29.299 29.700 -0.015 0.000 0.745 251 E HN 0.543 nan 8.360 nan 0.000 0.458 252 A N 1.077 123.885 122.820 -0.019 0.000 1.933 252 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 252 A C 2.400 179.971 177.584 -0.022 0.000 1.175 252 A CA 2.075 54.098 52.037 -0.023 0.000 0.628 252 A CB -0.563 18.424 19.000 -0.022 0.000 0.814 252 A HN 0.278 nan 8.150 nan 0.000 0.444 253 A N -0.144 122.663 122.820 -0.021 0.000 1.902 253 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 253 A C 2.253 179.824 177.584 -0.023 0.000 1.181 253 A CA 1.740 53.762 52.037 -0.024 0.000 0.623 253 A CB -0.519 18.465 19.000 -0.025 0.000 0.818 253 A HN 0.587 nan 8.150 nan 0.000 0.443 254 R N 0.226 120.715 120.500 -0.019 0.000 2.096 254 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 254 R C 0.652 176.943 176.300 -0.016 0.000 1.127 254 R CA 1.284 57.374 56.100 -0.016 0.000 0.968 254 R CB -0.223 30.068 30.300 -0.014 0.000 0.861 254 R HN 0.494 nan 8.270 nan 0.000 0.440 257 L N 0.000 121.212 121.223 -0.018 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502