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 2a5t_1_B DATA FIRST_RESID 7 DATA SEQUENCE NHLSIVTLEE APFVIVEDID PLTETcVRNT VPcRKFVKIN NSTNEGMNVK DATA SEQUENCE KccKGFCIDI LKKLSRTVKF TYDLYLVTNG KHGKKVNNVW NGMIGEVVYQ DATA SEQUENCE RAVMAVGSLT INEERSEVVD FSVPFVETGI SVMVSRGTQV TGLSDKKFQR DATA SEQUENCE PHDYSPPFRF GTVPNGSTER NIRNNYPYMH QYMTRFNQRG VEDALVSLKT DATA SEQUENCE GKLDAFIYDA AVLNYKAGRD EGcKLVTIGX XYIFATTGYG IALQKGSPWK DATA SEQUENCE RQIDLALLQF VGDGEMEELE TLWLTGIc 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.677 175.510 0.278 0.000 1.280 7 N CA 0.000 53.272 53.050 0.371 0.000 0.885 7 N CB 0.000 38.679 38.487 0.321 0.000 1.341 8 H N 1.515 120.657 119.070 0.120 0.000 2.623 8 H HA 0.618 5.175 4.556 0.000 0.000 0.299 8 H C -0.989 174.365 175.328 0.043 0.000 1.052 8 H CA -0.210 55.887 56.048 0.081 0.000 1.231 8 H CB 0.436 30.233 29.762 0.057 0.000 1.389 8 H HN 0.318 nan 8.280 nan 0.000 0.469 9 L N 3.482 124.562 121.223 -0.238 0.000 2.325 9 L HA 0.225 4.565 4.340 0.000 0.000 0.278 9 L C 0.654 177.390 176.870 -0.224 0.000 1.023 9 L CA -0.831 53.849 54.840 -0.267 0.000 0.811 9 L CB 1.824 43.600 42.059 -0.472 0.000 1.249 9 L HN 0.437 nan 8.230 nan 0.000 0.431 10 S N 3.593 119.211 115.700 -0.137 0.000 2.448 10 S HA 0.563 5.033 4.470 0.000 0.000 0.279 10 S C -0.470 174.145 174.600 0.026 0.000 1.195 10 S CA -0.412 57.779 58.200 -0.015 0.000 1.051 10 S CB -0.233 62.974 63.200 0.012 0.000 0.948 10 S HN 0.427 nan 8.310 nan 0.000 0.493 11 I N 4.942 125.550 120.570 0.064 0.000 2.465 11 I HA 0.466 4.636 4.170 0.000 0.000 0.291 11 I C -0.315 175.701 176.117 -0.168 0.000 1.014 11 I CA -0.966 60.291 61.300 -0.071 0.000 1.093 11 I CB 2.035 39.928 38.000 -0.179 0.000 1.267 11 I HN 0.355 nan 8.210 nan 0.000 0.431 12 V N 5.448 125.143 119.914 -0.364 0.000 2.630 12 V HA 0.697 4.817 4.120 0.000 0.000 0.305 12 V C -0.257 175.592 176.094 -0.409 0.000 1.046 12 V CA 0.219 62.078 62.300 -0.735 0.000 0.934 12 V CB 2.079 33.414 31.823 -0.812 0.000 1.003 12 V HN 0.907 nan 8.190 nan 0.000 0.451 13 T N 4.872 119.198 114.554 -0.379 0.000 2.696 13 T HA 0.742 5.092 4.350 0.000 0.000 0.291 13 T C -1.830 172.746 174.700 -0.206 0.000 1.095 13 T CA -0.414 61.547 62.100 -0.231 0.000 1.026 13 T CB 1.519 70.285 68.868 -0.170 0.000 1.390 13 T HN 0.974 nan 8.240 nan 0.000 0.513 14 L N 1.452 122.578 121.223 -0.162 0.000 2.505 14 L HA 0.623 4.963 4.340 0.000 0.000 0.259 14 L C -0.820 175.989 176.870 -0.102 0.000 0.952 14 L CA -0.465 54.282 54.840 -0.156 0.000 0.840 14 L CB 2.089 43.990 42.059 -0.262 0.000 1.358 14 L HN 0.802 nan 8.230 nan 0.000 0.409 15 E N 3.214 123.378 120.200 -0.060 0.000 2.344 15 E HA 0.332 4.682 4.350 0.000 0.000 0.270 15 E C -0.940 175.673 176.600 0.022 0.000 1.021 15 E CA 0.211 56.603 56.400 -0.014 0.000 0.887 15 E CB 0.608 30.311 29.700 0.005 0.000 0.997 15 E HN 0.625 nan 8.360 nan 0.000 0.429 16 E N 3.578 123.812 120.200 0.058 0.000 2.639 16 E HA 0.293 4.643 4.350 0.000 0.000 0.378 16 E C -1.569 175.103 176.600 0.119 0.000 1.002 16 E CA -0.442 56.039 56.400 0.134 0.000 0.747 16 E CB 0.504 30.329 29.700 0.209 0.000 1.571 16 E HN 0.631 nan 8.360 nan 0.000 0.382 17 A N 4.573 127.426 122.820 0.055 0.000 2.531 17 A HA 0.272 4.592 4.320 0.000 0.000 0.236 17 A C -1.606 175.784 177.584 -0.324 0.000 1.062 17 A CA -0.590 51.396 52.037 -0.085 0.000 0.760 17 A CB 0.095 19.107 19.000 0.020 0.000 0.995 17 A HN 0.575 nan 8.150 nan 0.000 0.501 18 P HA 0.135 nan 4.420 nan 0.000 0.262 18 P C 0.523 177.429 177.300 -0.657 0.000 1.304 18 P CA 0.282 62.972 63.100 -0.683 0.000 0.859 18 P CB 0.055 31.266 31.700 -0.816 0.000 1.310 19 F N 0.129 119.958 119.950 -0.201 0.000 2.206 19 F HA 0.000 4.527 4.527 0.000 0.000 0.298 19 F C 1.254 176.946 175.800 -0.180 0.000 1.090 19 F CA 0.882 58.804 58.000 -0.130 0.000 1.323 19 F CB -0.180 38.792 39.000 -0.046 0.000 1.028 19 F HN -0.300 nan 8.300 nan 0.000 0.492 20 V N 1.441 121.346 119.914 -0.015 0.000 2.612 20 V HA 0.368 4.489 4.120 0.000 0.000 0.301 20 V C -0.635 175.425 176.094 -0.057 0.000 1.059 20 V CA -0.903 61.359 62.300 -0.064 0.000 0.886 20 V CB 2.299 34.104 31.823 -0.029 0.000 1.007 20 V HN -0.073 nan 8.190 nan 0.000 0.426 21 I N 4.681 125.208 120.570 -0.072 0.000 2.498 21 I HA 0.599 4.769 4.170 0.000 0.000 0.290 21 I C -0.616 175.504 176.117 0.005 0.000 1.032 21 I CA -0.960 60.330 61.300 -0.016 0.000 1.073 21 I CB 2.339 40.345 38.000 0.010 0.000 1.251 21 I HN 0.275 nan 8.210 nan 0.000 0.426 22 V N 5.549 125.476 119.914 0.021 0.000 2.483 22 V HA 0.486 4.607 4.120 0.000 0.000 0.295 22 V C -0.201 175.916 176.094 0.037 0.000 1.035 22 V CA -0.534 61.782 62.300 0.027 0.000 0.896 22 V CB 1.724 33.561 31.823 0.024 0.000 0.986 22 V HN 0.720 nan 8.190 nan 0.000 0.447 23 E N 1.728 121.952 120.200 0.040 0.000 2.367 23 E HA 0.391 4.741 4.350 0.000 0.000 0.273 23 E C -1.639 174.983 176.600 0.037 0.000 0.903 23 E CA -1.004 55.421 56.400 0.041 0.000 0.764 23 E CB 2.086 31.815 29.700 0.049 0.000 1.252 23 E HN 0.596 nan 8.360 nan 0.000 0.446 24 D N 1.483 121.902 120.400 0.032 0.000 2.382 24 D HA 0.158 4.798 4.640 0.000 0.000 0.245 24 D C -0.096 176.221 176.300 0.029 0.000 1.120 24 D CA 0.092 54.109 54.000 0.028 0.000 0.890 24 D CB 1.029 41.843 40.800 0.023 0.000 1.201 24 D HN 0.312 nan 8.370 nan 0.000 0.433 25 I N 0.925 121.511 120.570 0.027 0.000 2.662 25 I HA -0.025 4.145 4.170 0.000 0.000 0.291 25 I C 0.560 176.690 176.117 0.022 0.000 1.046 25 I CA -0.429 60.887 61.300 0.027 0.000 1.361 25 I CB 0.953 38.970 38.000 0.028 0.000 1.429 25 I HN 0.199 nan 8.210 nan 0.000 0.558 26 D N 7.558 127.971 120.400 0.021 0.000 2.412 26 D HA 0.043 4.684 4.640 0.000 0.000 0.257 26 D C -1.794 174.515 176.300 0.014 0.000 1.217 26 D CA -1.237 52.773 54.000 0.017 0.000 0.897 26 D CB 1.557 42.367 40.800 0.016 0.000 1.132 26 D HN 0.278 nan 8.370 nan 0.000 0.493 27 P HA -0.119 nan 4.420 nan 0.000 0.216 27 P C 0.445 177.750 177.300 0.009 0.000 1.153 27 P CA 1.048 64.153 63.100 0.010 0.000 0.858 27 P CB 0.077 31.782 31.700 0.008 0.000 0.789 28 L N -1.623 119.605 121.223 0.008 0.000 2.407 28 L HA 0.828 5.168 4.340 0.000 0.000 0.261 28 L C 1.119 177.994 176.870 0.008 0.000 1.108 28 L CA 0.899 55.743 54.840 0.007 0.000 0.995 28 L CB -0.700 41.363 42.059 0.006 0.000 1.349 28 L HN 0.322 nan 8.230 nan 0.000 0.423 29 T N -0.698 113.861 114.554 0.008 0.000 5.004 29 T HA 0.039 4.389 4.350 0.000 0.000 0.287 29 T C 0.695 175.401 174.700 0.010 0.000 2.035 29 T CA 0.952 63.057 62.100 0.008 0.000 3.248 29 T CB -0.947 67.926 68.868 0.009 0.000 0.558 29 T HN 1.503 nan 8.240 nan 0.000 0.568 30 E N 1.492 121.699 120.200 0.012 0.000 2.791 30 E HA -0.148 4.202 4.350 0.000 0.000 0.271 30 E C -0.022 176.587 176.600 0.016 0.000 1.044 30 E CA 1.226 57.635 56.400 0.014 0.000 0.814 30 E CB -1.766 27.942 29.700 0.013 0.000 1.400 30 E HN 1.287 nan 8.360 nan 0.000 0.423 31 T N -2.549 112.015 114.554 0.016 0.000 2.876 31 T HA 0.652 5.003 4.350 0.000 0.000 0.289 31 T C 0.184 174.896 174.700 0.021 0.000 1.014 31 T CA -0.667 61.443 62.100 0.017 0.000 0.986 31 T CB 1.594 70.469 68.868 0.011 0.000 1.021 31 T HN 0.158 nan 8.240 nan 0.000 0.458 32 c N 2.695 121.310 118.600 0.025 0.000 2.435 32 c HA 0.857 5.427 4.570 0.000 0.000 0.375 32 c C 1.176 175.283 174.090 0.028 0.000 1.281 32 c CA -0.288 56.060 56.329 0.031 0.000 1.963 32 c CB -0.709 41.825 42.510 0.040 0.000 2.490 32 c HN 1.049 nan 8.230 nan 0.000 0.557 33 V N 3.475 123.407 119.914 0.030 0.000 3.285 33 V HA 1.006 5.126 4.120 0.000 0.000 0.302 33 V C 0.789 176.904 176.094 0.034 0.000 1.247 33 V CA 0.089 62.405 62.300 0.027 0.000 1.035 33 V CB -0.249 31.587 31.823 0.021 0.000 1.223 33 V HN 1.445 nan 8.190 nan 0.000 0.475 34 R N 0.784 121.301 120.500 0.029 0.000 3.910 34 R HA -0.264 4.076 4.340 0.000 0.000 0.415 34 R C 0.974 177.301 176.300 0.045 0.000 0.241 34 R CA 2.239 58.359 56.100 0.034 0.000 1.327 34 R CB -2.549 27.776 30.300 0.042 0.000 1.012 34 R HN 2.458 nan 8.270 nan 0.000 0.557 35 N N 1.940 120.682 118.700 0.070 0.000 2.279 35 N HA 0.117 4.857 4.740 0.000 0.000 0.226 35 N C 0.377 175.953 175.510 0.110 0.000 1.126 35 N CA 0.979 54.086 53.050 0.095 0.000 0.846 35 N CB 0.168 38.736 38.487 0.137 0.000 1.050 35 N HN 1.265 nan 8.380 nan 0.000 0.502 36 T N -1.451 113.155 114.554 0.087 0.000 2.927 36 T HA 0.600 4.951 4.350 0.000 0.000 0.281 36 T C 0.322 175.065 174.700 0.070 0.000 0.998 36 T CA -0.660 61.488 62.100 0.080 0.000 1.019 36 T CB 1.866 70.777 68.868 0.071 0.000 1.061 36 T HN 0.108 nan 8.240 nan 0.000 0.518 37 V N -1.943 118.017 119.914 0.078 0.000 3.001 37 V HA 0.799 4.919 4.120 0.000 0.000 0.314 37 V C -3.212 172.940 176.094 0.096 0.000 1.099 37 V CA -3.277 59.081 62.300 0.098 0.000 0.989 37 V CB 1.455 33.380 31.823 0.170 0.000 1.040 37 V HN 0.748 nan 8.190 nan 0.000 0.434 38 P HA 0.421 nan 4.420 nan 0.000 0.271 38 P C -0.601 176.771 177.300 0.120 0.000 1.220 38 P CA -0.022 63.131 63.100 0.088 0.000 0.768 38 P CB 0.220 31.959 31.700 0.066 0.000 0.848 39 c N 2.615 121.274 118.600 0.100 0.000 2.642 39 c HA 0.746 5.316 4.570 0.000 0.000 0.344 39 c C -0.250 173.903 174.090 0.104 0.000 1.110 39 c CA -1.126 55.267 56.329 0.108 0.000 1.298 39 c CB 1.430 43.985 42.510 0.075 0.000 1.827 39 c HN 0.691 nan 8.230 nan 0.000 0.467 40 R N 2.069 122.650 120.500 0.136 0.000 2.643 40 R HA 0.834 5.175 4.340 0.000 0.000 0.272 40 R C -0.914 175.484 176.300 0.164 0.000 0.995 40 R CA -0.551 55.629 56.100 0.134 0.000 1.032 40 R CB 1.441 31.820 30.300 0.132 0.000 1.126 40 R HN 0.842 nan 8.270 nan 0.000 0.505 41 K N 2.235 122.720 120.400 0.142 0.000 2.507 41 K HA 0.229 4.549 4.320 0.000 0.000 0.251 41 K C -1.678 175.026 176.600 0.174 0.000 0.943 41 K CA -0.781 55.603 56.287 0.161 0.000 0.794 41 K CB 1.431 33.992 32.500 0.102 0.000 1.188 41 K HN 0.533 nan 8.250 nan 0.000 0.428 42 F N 5.074 125.063 119.950 0.065 0.000 2.471 42 F HA 0.263 4.790 4.527 0.000 0.000 0.365 42 F C -0.835 174.985 175.800 0.033 0.000 1.095 42 F CA 0.017 58.041 58.000 0.039 0.000 1.174 42 F CB 0.625 39.645 39.000 0.034 0.000 1.105 42 F HN 0.106 nan 8.300 nan 0.000 0.535 43 V N 6.896 126.538 119.914 -0.454 0.000 2.448 43 V HA 0.306 4.426 4.120 0.000 0.000 0.295 43 V C -0.102 175.690 176.094 -0.504 0.000 1.025 43 V CA -1.249 60.852 62.300 -0.332 0.000 0.859 43 V CB 1.578 33.301 31.823 -0.168 0.000 0.988 43 V HN 0.498 nan 8.190 nan 0.000 0.431 44 K N 3.607 123.821 120.400 -0.309 0.000 2.355 44 K HA 0.348 4.669 4.320 0.000 0.000 0.270 44 K C 0.996 177.500 176.600 -0.159 0.000 1.003 44 K CA -0.004 56.148 56.287 -0.225 0.000 0.957 44 K CB 1.379 33.837 32.500 -0.070 0.000 0.939 44 K HN 0.510 nan 8.250 nan 0.000 0.482 45 I N 0.858 121.355 120.570 -0.123 0.000 2.333 45 I HA -0.249 3.921 4.170 0.000 0.000 0.246 45 I C 0.581 176.670 176.117 -0.047 0.000 1.106 45 I CA 0.908 62.160 61.300 -0.079 0.000 1.411 45 I CB -0.043 37.921 38.000 -0.059 0.000 1.082 45 I HN 0.716 nan 8.210 nan 0.000 0.420 46 N N -1.857 116.824 118.700 -0.032 0.000 3.277 46 N HA 0.159 4.899 4.740 0.000 0.000 0.278 46 N C -0.577 174.929 175.510 -0.007 0.000 1.544 46 N CA -0.724 52.316 53.050 -0.017 0.000 0.869 46 N CB 0.189 38.669 38.487 -0.012 0.000 1.584 46 N HN -0.254 nan 8.380 nan 0.000 0.564 47 N N -1.142 117.558 118.700 -0.001 0.000 2.230 47 N HA 0.163 4.904 4.740 0.000 0.000 0.202 47 N C 0.237 175.752 175.510 0.009 0.000 1.119 47 N CA 0.670 53.723 53.050 0.006 0.000 0.851 47 N CB 0.450 38.940 38.487 0.005 0.000 0.990 47 N HN 0.772 nan 8.380 nan 0.000 0.497 48 S N -0.313 115.391 115.700 0.006 0.000 2.540 48 S HA 0.390 4.860 4.470 0.000 0.000 0.218 48 S C 1.005 175.612 174.600 0.011 0.000 0.977 48 S CA 0.566 58.771 58.200 0.007 0.000 0.918 48 S CB 0.230 63.432 63.200 0.004 0.000 0.806 48 S HN 0.349 nan 8.310 nan 0.000 0.496 49 T N -0.287 114.277 114.554 0.015 0.000 2.778 49 T HA 0.631 4.982 4.350 0.000 0.000 0.293 49 T C -0.031 174.692 174.700 0.039 0.000 1.144 49 T CA -0.656 61.458 62.100 0.023 0.000 1.010 49 T CB 0.555 69.434 68.868 0.019 0.000 1.325 49 T HN -0.068 nan 8.240 nan 0.000 0.515 50 N N 0.322 119.054 118.700 0.054 0.000 2.236 50 N HA 0.101 4.841 4.740 0.000 0.000 0.196 50 N C 0.049 175.644 175.510 0.141 0.000 1.114 50 N CA -0.011 53.095 53.050 0.093 0.000 0.859 50 N CB 0.918 39.449 38.487 0.073 0.000 0.982 50 N HN 0.753 nan 8.380 nan 0.000 0.493 51 E N 0.478 120.730 120.200 0.087 0.000 2.414 51 E HA 0.311 4.661 4.350 0.000 0.000 0.263 51 E C 0.008 176.620 176.600 0.021 0.000 1.000 51 E CA -0.018 56.429 56.400 0.078 0.000 0.914 51 E CB 0.530 30.247 29.700 0.028 0.000 0.948 51 E HN 0.257 nan 8.360 nan 0.000 0.444 52 G N 2.746 111.534 108.800 -0.019 0.000 2.608 52 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 52 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 52 G C -1.380 173.271 174.900 -0.415 0.000 1.425 52 G CA -0.749 44.047 45.100 -0.506 0.000 0.787 52 G HN 0.454 nan 8.290 nan 0.000 0.484 53 M N 0.703 119.969 119.600 -0.557 0.000 2.433 53 M HA 0.342 4.822 4.480 0.000 0.000 0.290 53 M C -1.109 175.095 176.300 -0.161 0.000 1.173 53 M CA -0.982 54.198 55.300 -0.200 0.000 0.905 53 M CB 2.580 35.115 32.600 -0.107 0.000 1.692 53 M HN 0.375 nan 8.290 nan 0.000 0.462 54 N N 1.746 120.477 118.700 0.052 0.000 2.442 54 N HA 0.288 5.028 4.740 0.000 0.000 0.265 54 N C -1.111 174.425 175.510 0.042 0.000 1.138 54 N CA -0.023 53.088 53.050 0.102 0.000 0.956 54 N CB 1.239 39.814 38.487 0.146 0.000 1.067 54 N HN 0.307 nan 8.380 nan 0.000 0.474 55 V N 3.403 123.337 119.914 0.033 0.000 2.439 55 V HA 0.172 4.293 4.120 0.000 0.000 0.282 55 V C 0.480 176.601 176.094 0.045 0.000 1.039 55 V CA -0.736 61.578 62.300 0.023 0.000 0.913 55 V CB 1.313 33.140 31.823 0.007 0.000 0.983 55 V HN 0.356 nan 8.190 nan 0.000 0.460 56 K N 5.363 125.787 120.400 0.040 0.000 2.312 56 K HA 0.472 4.793 4.320 0.000 0.000 0.287 56 K C -0.245 176.381 176.600 0.043 0.000 1.062 56 K CA -0.057 56.258 56.287 0.047 0.000 0.934 56 K CB 0.954 33.477 32.500 0.040 0.000 1.027 56 K HN 0.640 nan 8.250 nan 0.000 0.478 57 K N 0.774 121.204 120.400 0.051 0.000 2.261 57 K HA 0.585 4.905 4.320 0.000 0.000 0.242 57 K C -0.649 175.981 176.600 0.050 0.000 1.083 57 K CA -0.837 55.477 56.287 0.046 0.000 0.880 57 K CB 1.414 33.941 32.500 0.045 0.000 1.353 57 K HN 0.455 nan 8.250 nan 0.000 0.486 58 c N 0.643 119.271 118.600 0.047 0.000 2.563 58 c HA 0.597 5.167 4.570 0.000 0.000 0.314 58 c C -0.344 173.774 174.090 0.046 0.000 1.199 58 c CA -0.753 55.606 56.329 0.051 0.000 1.564 58 c CB 0.745 43.285 42.510 0.049 0.000 2.173 58 c HN 0.717 nan 8.230 nan 0.000 0.485 59 c N 2.799 121.427 118.600 0.046 0.000 2.561 59 c HA 0.909 5.479 4.570 0.000 0.000 0.319 59 c C -0.189 173.912 174.090 0.018 0.000 1.198 59 c CA -0.552 55.792 56.329 0.024 0.000 1.665 59 c CB 1.181 43.697 42.510 0.010 0.000 2.258 59 c HN 1.062 nan 8.230 nan 0.000 0.493 60 K N 1.848 122.237 120.400 -0.018 0.000 2.533 60 K HA 0.895 5.215 4.320 0.000 0.000 0.284 60 K C -0.408 176.013 176.600 -0.299 0.000 1.025 60 K CA -0.319 55.939 56.287 -0.048 0.000 0.900 60 K CB 1.636 34.208 32.500 0.119 0.000 1.519 60 K HN 1.438 nan 8.250 nan 0.000 0.432 61 G N -0.203 108.140 108.800 -0.761 0.000 2.354 61 G HA2 -0.076 3.884 3.960 0.000 0.000 0.582 61 G HA3 -0.076 3.884 3.960 0.000 0.000 0.582 61 G C -0.352 173.649 174.900 -1.498 0.000 1.316 61 G CA -0.363 43.788 45.100 -1.581 0.000 0.995 61 G HN 0.617 nan 8.290 nan 0.000 0.573 62 F N 0.265 119.273 119.950 -1.571 0.000 2.065 62 F HA -0.164 4.363 4.527 0.001 0.000 0.298 62 F C 2.904 178.559 175.800 -0.242 0.000 1.112 62 F CA 3.178 60.724 58.000 -0.758 0.000 1.212 62 F CB -0.331 38.494 39.000 -0.292 0.000 0.975 62 F HN 0.495 nan 8.300 nan 0.000 0.476 63 C N 0.348 119.781 119.300 0.222 0.000 2.435 63 C HA -0.115 4.345 4.460 0.000 0.000 0.279 63 C C 2.711 177.650 174.990 -0.085 0.000 1.321 63 C CA 0.241 59.356 59.018 0.162 0.000 1.752 63 C CB -1.212 26.666 27.740 0.231 0.000 1.959 63 C HN 0.487 nan 8.230 nan 0.000 0.500 64 I N 1.322 121.799 120.570 -0.155 0.000 2.315 64 I HA -0.113 4.058 4.170 0.000 0.000 0.248 64 I C 2.045 178.079 176.117 -0.137 0.000 1.117 64 I CA 1.689 62.901 61.300 -0.146 0.000 1.404 64 I CB -1.385 36.536 38.000 -0.132 0.000 1.071 64 I HN 0.304 nan 8.210 nan 0.000 0.419 65 D N 0.830 121.127 120.400 -0.173 0.000 2.178 65 D HA -0.113 4.527 4.640 0.000 0.000 0.202 65 D C 2.312 178.489 176.300 -0.205 0.000 0.974 65 D CA 0.805 54.725 54.000 -0.134 0.000 0.841 65 D CB 0.078 40.836 40.800 -0.070 0.000 0.953 65 D HN 0.155 nan 8.370 nan 0.000 0.478 66 I N 0.589 121.010 120.570 -0.249 0.000 2.252 66 I HA -0.182 3.988 4.170 0.000 0.000 0.245 66 I C 2.351 178.372 176.117 -0.159 0.000 1.102 66 I CA 0.590 61.745 61.300 -0.242 0.000 1.385 66 I CB -0.803 37.011 38.000 -0.310 0.000 1.064 66 I HN 0.080 nan 8.210 nan 0.000 0.414 67 L N 1.221 122.345 121.223 -0.165 0.000 2.046 67 L HA -0.180 4.161 4.340 0.000 0.000 0.208 67 L C 2.422 179.226 176.870 -0.110 0.000 1.077 67 L CA 1.889 56.638 54.840 -0.151 0.000 0.747 67 L CB -0.698 41.197 42.059 -0.272 0.000 0.896 67 L HN 0.084 nan 8.230 nan 0.000 0.432 68 K N -0.389 119.958 120.400 -0.088 0.000 2.026 68 K HA -0.184 4.136 4.320 0.000 0.000 0.208 68 K C 2.137 178.682 176.600 -0.092 0.000 1.048 68 K CA 1.787 58.048 56.287 -0.042 0.000 0.929 68 K CB -0.176 32.307 32.500 -0.028 0.000 0.713 68 K HN 0.350 nan 8.250 nan 0.000 0.439 69 K N 0.863 121.178 120.400 -0.143 0.000 2.026 69 K HA -0.112 4.209 4.320 0.000 0.000 0.208 69 K C 2.182 178.805 176.600 0.039 0.000 1.048 69 K CA 1.192 57.366 56.287 -0.189 0.000 0.929 69 K CB -0.175 31.971 32.500 -0.590 0.000 0.713 69 K HN 0.086 nan 8.250 nan 0.000 0.439 70 L N 0.461 121.753 121.223 0.115 0.000 2.046 70 L HA -0.197 4.143 4.340 0.000 0.000 0.208 70 L C 2.704 179.494 176.870 -0.135 0.000 1.077 70 L CA 1.040 55.992 54.840 0.188 0.000 0.747 70 L CB -0.539 41.669 42.059 0.248 0.000 0.896 70 L HN 0.219 nan 8.230 nan 0.000 0.432 71 S N -0.224 115.181 115.700 -0.491 0.000 2.370 71 S HA -0.259 4.211 4.470 0.000 0.000 0.226 71 S C 2.182 176.455 174.600 -0.545 0.000 1.033 71 S CA 1.628 59.139 58.200 -1.148 0.000 1.011 71 S CB -0.120 62.753 63.200 -0.545 0.000 0.852 71 S HN 0.323 nan 8.310 nan 0.000 0.457 72 R N -0.036 120.325 120.500 -0.232 0.000 2.055 72 R HA -0.083 4.258 4.340 0.000 0.000 0.228 72 R C 2.686 178.971 176.300 -0.025 0.000 1.143 72 R CA 2.090 58.129 56.100 -0.103 0.000 0.945 72 R CB -0.947 29.318 30.300 -0.059 0.000 0.841 72 R HN 0.669 nan 8.270 nan 0.000 0.429 73 T N -1.797 112.788 114.554 0.052 0.000 2.746 73 T HA -0.069 4.282 4.350 0.000 0.000 0.267 73 T C 1.835 176.603 174.700 0.114 0.000 1.039 73 T CA 1.516 63.688 62.100 0.118 0.000 1.142 73 T CB -0.416 68.597 68.868 0.241 0.000 0.866 73 T HN 0.091 nan 8.240 nan 0.000 0.444 74 V N 1.136 121.133 119.914 0.138 0.000 3.306 74 V HA 0.324 4.444 4.120 0.000 0.000 0.264 74 V C 1.463 177.734 176.094 0.294 0.000 1.149 74 V CA 0.905 63.363 62.300 0.264 0.000 1.143 74 V CB -1.793 30.307 31.823 0.462 0.000 0.767 74 V HN 0.993 nan 8.190 nan 0.000 0.476 75 K N 0.802 121.264 120.400 0.103 0.000 4.361 75 K HA -0.195 4.125 4.320 0.000 0.000 0.294 75 K C -0.477 176.258 176.600 0.225 0.000 0.970 75 K CA 1.215 57.560 56.287 0.098 0.000 0.913 75 K CB -2.829 29.755 32.500 0.139 0.000 1.583 75 K HN 1.259 nan 8.250 nan 0.000 0.438 76 F N -1.826 118.178 119.950 0.090 0.000 2.645 76 F HA 0.848 5.375 4.527 0.000 0.000 0.310 76 F C 0.207 176.034 175.800 0.045 0.000 1.102 76 F CA -0.621 57.398 58.000 0.032 0.000 0.952 76 F CB 1.135 39.996 39.000 -0.231 0.000 1.326 76 F HN 0.607 nan 8.300 nan 0.000 0.456 77 T N -0.382 114.362 114.554 0.316 0.000 2.949 77 T HA 0.845 5.196 4.350 0.000 0.000 0.287 77 T C -1.245 173.622 174.700 0.278 0.000 1.034 77 T CA -0.576 61.631 62.100 0.178 0.000 1.018 77 T CB 2.073 71.047 68.868 0.176 0.000 1.135 77 T HN 1.181 nan 8.240 nan 0.000 0.532 78 Y N -1.535 118.832 120.300 0.112 0.000 2.655 78 Y HA 0.771 5.321 4.550 0.000 0.000 0.336 78 Y C -1.701 174.128 175.900 -0.118 0.000 1.154 78 Y CA -1.566 56.467 58.100 -0.111 0.000 1.055 78 Y CB 1.195 39.677 38.460 0.036 0.000 1.295 78 Y HN 0.654 nan 8.280 nan 0.000 0.465 79 D N 1.766 122.199 120.400 0.054 0.000 2.420 79 D HA 0.280 4.920 4.640 0.000 0.000 0.255 79 D C -1.849 174.595 176.300 0.241 0.000 1.185 79 D CA -0.251 53.821 54.000 0.121 0.000 0.904 79 D CB 1.122 41.939 40.800 0.028 0.000 1.102 79 D HN 0.707 nan 8.370 nan 0.000 0.534 80 L N 5.396 126.813 121.223 0.323 0.000 2.319 80 L HA 0.400 4.740 4.340 0.000 0.000 0.280 80 L C -1.125 175.883 176.870 0.231 0.000 1.099 80 L CA -0.139 54.831 54.840 0.218 0.000 0.828 80 L CB -0.002 42.162 42.059 0.174 0.000 1.150 80 L HN 0.377 nan 8.230 nan 0.000 0.442 81 Y N 3.138 123.453 120.300 0.024 0.000 2.576 81 Y HA 0.736 5.287 4.550 0.000 0.000 0.346 81 Y C -1.481 174.427 175.900 0.012 0.000 1.018 81 Y CA -1.621 56.496 58.100 0.028 0.000 1.050 81 Y CB 0.990 39.468 38.460 0.029 0.000 1.280 81 Y HN 0.385 nan 8.280 nan 0.000 0.474 82 L N 3.914 125.168 121.223 0.052 0.000 2.289 82 L HA 0.458 4.798 4.340 0.000 0.000 0.285 82 L C 0.114 176.985 176.870 0.002 0.000 1.049 82 L CA -1.219 53.592 54.840 -0.050 0.000 0.804 82 L CB 1.596 43.667 42.059 0.021 0.000 1.195 82 L HN 0.722 nan 8.230 nan 0.000 0.428 83 V N 3.290 123.139 119.914 -0.108 0.000 2.763 83 V HA 0.034 4.154 4.120 0.000 0.000 0.306 83 V C 1.162 177.293 176.094 0.062 0.000 1.059 83 V CA 1.155 63.449 62.300 -0.010 0.000 1.138 83 V CB 1.462 33.245 31.823 -0.067 0.000 0.940 83 V HN 1.044 nan 8.190 nan 0.000 0.489 84 T N 1.441 116.062 114.554 0.113 0.000 2.986 84 T HA 0.175 4.526 4.350 0.000 0.000 0.264 84 T C 0.531 175.287 174.700 0.093 0.000 0.964 84 T CA 0.306 62.474 62.100 0.114 0.000 0.895 84 T CB -0.318 68.659 68.868 0.181 0.000 1.163 84 T HN 0.592 nan 8.240 nan 0.000 0.517 85 N N 1.696 120.446 118.700 0.084 0.000 2.949 85 N HA 0.515 5.255 4.740 0.000 0.000 0.243 85 N C 0.548 176.100 175.510 0.071 0.000 1.113 85 N CA 0.941 54.033 53.050 0.070 0.000 0.980 85 N CB 0.006 38.530 38.487 0.061 0.000 1.256 85 N HN 0.726 nan 8.380 nan 0.000 0.508 86 G N 1.777 110.616 108.800 0.065 0.000 2.627 86 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 86 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 86 G C -0.371 174.561 174.900 0.053 0.000 1.331 86 G CA -0.160 44.982 45.100 0.071 0.000 0.891 86 G HN 0.475 nan 8.290 nan 0.000 0.539 87 K N -1.757 118.681 120.400 0.064 0.000 4.675 87 K HA 0.350 4.670 4.320 0.000 0.000 0.244 87 K C 1.840 178.405 176.600 -0.057 0.000 1.075 87 K CA -0.027 56.252 56.287 -0.013 0.000 1.964 87 K CB -0.078 32.454 32.500 0.053 0.000 2.954 87 K HN 0.558 nan 8.250 nan 0.000 0.670 88 H N 0.427 119.531 119.070 0.056 0.000 2.326 88 H HA 0.037 4.593 4.556 0.000 0.000 0.301 88 H C 0.580 175.959 175.328 0.085 0.000 1.081 88 H CA 1.496 57.566 56.048 0.037 0.000 1.334 88 H CB 0.165 29.936 29.762 0.016 0.000 1.385 88 H HN 0.596 nan 8.280 nan 0.000 0.504 89 G N -0.006 108.968 108.800 0.291 0.000 2.146 89 G HA2 0.258 4.218 3.960 0.000 0.000 0.261 89 G HA3 0.258 4.218 3.960 0.000 0.000 0.261 89 G C -1.432 173.756 174.900 0.481 0.000 1.745 89 G CA -0.806 44.516 45.100 0.369 0.000 0.905 89 G HN 0.183 nan 8.290 nan 0.000 0.746 90 K N 0.972 121.620 120.400 0.413 0.000 2.498 90 K HA 0.590 4.910 4.320 0.000 0.000 0.254 90 K C -0.930 175.495 176.600 -0.292 0.000 0.933 90 K CA -1.002 55.342 56.287 0.096 0.000 0.806 90 K CB 2.125 34.657 32.500 0.052 0.000 1.301 90 K HN 0.416 nan 8.250 nan 0.000 0.432 91 K N 3.261 123.142 120.400 -0.865 0.000 2.253 91 K HA 0.299 4.620 4.320 0.000 0.000 0.277 91 K C -1.312 175.024 176.600 -0.439 0.000 1.053 91 K CA -0.572 55.101 56.287 -1.023 0.000 0.892 91 K CB 1.114 32.744 32.500 -1.449 0.000 1.102 91 K HN 0.282 nan 8.250 nan 0.000 0.469 92 V N 5.291 125.046 119.914 -0.265 0.000 2.409 92 V HA 0.177 4.297 4.120 0.000 0.000 0.291 92 V C -0.142 175.885 176.094 -0.112 0.000 1.020 92 V CA -1.036 61.179 62.300 -0.142 0.000 0.848 92 V CB 1.353 33.131 31.823 -0.075 0.000 0.990 92 V HN 0.989 nan 8.190 nan 0.000 0.430 93 N N 4.005 122.650 118.700 -0.093 0.000 2.727 93 N HA -0.227 4.513 4.740 0.000 0.000 0.249 93 N C 0.709 176.180 175.510 -0.065 0.000 1.048 93 N CA 1.215 54.227 53.050 -0.064 0.000 0.714 93 N CB -0.970 37.493 38.487 -0.041 0.000 0.959 93 N HN 1.000 nan 8.380 nan 0.000 0.544 94 N N -2.199 116.437 118.700 -0.107 0.000 2.800 94 N HA -0.190 4.550 4.740 0.000 0.000 0.250 94 N C -1.366 174.110 175.510 -0.056 0.000 1.078 94 N CA 1.269 54.263 53.050 -0.094 0.000 0.804 94 N CB -0.708 37.762 38.487 -0.030 0.000 1.135 94 N HN 0.251 nan 8.380 nan 0.000 0.565 95 V N 0.673 120.540 119.914 -0.078 0.000 2.483 95 V HA 0.422 4.542 4.120 0.000 0.000 0.297 95 V C 0.050 176.168 176.094 0.041 0.000 1.027 95 V CA -0.743 61.594 62.300 0.061 0.000 0.855 95 V CB 0.936 32.783 31.823 0.039 0.000 0.995 95 V HN 0.206 nan 8.190 nan 0.000 0.424 96 W N 5.007 126.443 121.300 0.227 0.000 2.266 96 W HA 0.374 5.034 4.660 0.000 0.000 0.317 96 W C 0.926 177.563 176.519 0.196 0.000 1.310 96 W CA 0.157 57.612 57.345 0.183 0.000 1.207 96 W CB 0.603 30.145 29.460 0.137 0.000 1.199 96 W HN 0.745 nan 8.180 nan 0.000 0.544 97 N N 1.968 120.895 118.700 0.379 0.000 2.813 97 N HA 0.805 5.545 4.740 0.000 0.000 0.320 97 N C 0.505 176.169 175.510 0.256 0.000 1.315 97 N CA -0.371 52.828 53.050 0.249 0.000 0.871 97 N CB 1.179 39.748 38.487 0.138 0.000 1.241 97 N HN 0.581 nan 8.380 nan 0.000 0.602 98 G N -0.093 108.805 108.800 0.163 0.000 2.645 98 G HA2 -0.315 3.646 3.960 0.000 0.000 0.239 98 G HA3 -0.315 3.646 3.960 0.000 0.000 0.239 98 G C 0.574 175.522 174.900 0.080 0.000 1.331 98 G CA 0.336 45.506 45.100 0.116 0.000 0.890 98 G HN 0.641 nan 8.290 nan 0.000 0.572 99 M N -0.286 119.324 119.600 0.017 0.000 2.149 99 M HA -0.085 4.396 4.480 0.000 0.000 0.261 99 M C 2.708 178.983 176.300 -0.040 0.000 1.064 99 M CA 1.692 56.966 55.300 -0.043 0.000 1.102 99 M CB -0.458 32.092 32.600 -0.084 0.000 1.369 99 M HN 0.524 nan 8.290 nan 0.000 0.408 100 I N 0.221 120.776 120.570 -0.026 0.000 2.163 100 I HA -0.194 3.976 4.170 0.000 0.000 0.243 100 I C 2.641 178.705 176.117 -0.089 0.000 1.085 100 I CA 1.875 63.080 61.300 -0.158 0.000 1.347 100 I CB -1.990 35.832 38.000 -0.297 0.000 1.044 100 I HN 0.313 nan 8.210 nan 0.000 0.408 101 G N 0.600 109.479 108.800 0.131 0.000 2.440 101 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 101 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 101 G C 1.497 176.551 174.900 0.257 0.000 1.154 101 G CA 0.398 45.678 45.100 0.301 0.000 0.767 101 G HN 0.341 nan 8.290 nan 0.000 0.552 102 E N 0.312 120.601 120.200 0.149 0.000 2.153 102 E HA -0.082 4.269 4.350 0.000 0.000 0.194 102 E C 2.815 179.457 176.600 0.069 0.000 0.988 102 E CA 0.734 57.219 56.400 0.141 0.000 0.811 102 E CB -0.398 29.375 29.700 0.121 0.000 0.746 102 E HN 0.373 nan 8.360 nan 0.000 0.466 103 V N 0.681 120.575 119.914 -0.033 0.000 2.346 103 V HA -0.165 3.955 4.120 0.000 0.000 0.244 103 V C 2.565 178.568 176.094 -0.152 0.000 1.037 103 V CA 0.976 63.212 62.300 -0.106 0.000 1.029 103 V CB -0.460 31.248 31.823 -0.192 0.000 0.663 103 V HN 0.038 nan 8.190 nan 0.000 0.454 104 V N -0.674 119.097 119.914 -0.238 0.000 2.282 104 V HA -0.298 3.823 4.120 0.000 0.000 0.249 104 V C 1.973 177.778 176.094 -0.482 0.000 1.057 104 V CA 2.158 64.205 62.300 -0.422 0.000 1.032 104 V CB -0.782 30.676 31.823 -0.608 0.000 0.645 104 V HN 0.640 nan 8.190 nan 0.000 0.447 105 Y N 0.021 120.320 120.300 -0.002 0.000 2.470 105 Y HA 0.241 4.791 4.550 0.000 0.000 0.302 105 Y C 1.195 177.093 175.900 -0.003 0.000 1.194 105 Y CA -0.217 57.887 58.100 0.007 0.000 1.271 105 Y CB -0.816 37.657 38.460 0.022 0.000 1.092 105 Y HN 0.404 nan 8.280 nan 0.000 0.513 106 Q N -1.052 118.769 119.800 0.036 0.000 2.475 106 Q HA -0.302 4.039 4.340 0.000 0.000 0.280 106 Q C 0.953 176.978 176.000 0.042 0.000 1.234 106 Q CA 0.544 56.361 55.803 0.023 0.000 0.873 106 Q CB -1.376 27.370 28.738 0.013 0.000 1.256 106 Q HN 0.503 nan 8.270 nan 0.000 0.475 107 R N -0.040 120.503 120.500 0.072 0.000 2.280 107 R HA 0.338 4.678 4.340 0.000 0.000 0.195 107 R C 0.264 176.619 176.300 0.092 0.000 0.935 107 R CA 1.083 57.217 56.100 0.056 0.000 1.033 107 R CB 0.884 31.228 30.300 0.073 0.000 0.964 107 R HN 0.380 nan 8.270 nan 0.000 0.489 108 A N -1.136 121.743 122.820 0.098 0.000 2.486 108 A HA 0.392 4.712 4.320 0.000 0.000 0.300 108 A C 0.432 178.007 177.584 -0.015 0.000 1.048 108 A CA -0.727 51.365 52.037 0.091 0.000 0.696 108 A CB 1.600 20.674 19.000 0.124 0.000 1.278 108 A HN -0.054 nan 8.150 nan 0.000 0.405 109 V N 1.316 121.191 119.914 -0.064 0.000 2.591 109 V HA 0.045 4.166 4.120 0.000 0.000 0.249 109 V C 0.830 176.832 176.094 -0.153 0.000 1.053 109 V CA 2.336 64.570 62.300 -0.110 0.000 1.068 109 V CB -1.101 30.605 31.823 -0.195 0.000 0.689 109 V HN 0.874 nan 8.190 nan 0.000 0.462 110 M N -1.614 117.880 119.600 -0.176 0.000 2.682 110 M HA 0.787 5.268 4.480 0.000 0.000 0.272 110 M C -1.540 174.657 176.300 -0.171 0.000 1.232 110 M CA -0.781 54.408 55.300 -0.184 0.000 0.849 110 M CB 2.310 34.773 32.600 -0.228 0.000 1.695 110 M HN -0.181 nan 8.290 nan 0.000 0.481 111 A N 1.661 124.390 122.820 -0.152 0.000 2.330 111 A HA 0.793 5.113 4.320 0.000 0.000 0.313 111 A C -1.165 176.368 177.584 -0.085 0.000 1.124 111 A CA -0.721 51.231 52.037 -0.141 0.000 0.774 111 A CB 1.418 20.340 19.000 -0.130 0.000 1.198 111 A HN 0.688 nan 8.150 nan 0.000 0.465 112 V N 1.930 121.782 119.914 -0.104 0.000 2.540 112 V HA 0.927 5.047 4.120 0.000 0.000 0.302 112 V C 0.636 176.707 176.094 -0.038 0.000 1.035 112 V CA 0.484 62.757 62.300 -0.046 0.000 0.873 112 V CB 0.987 32.741 31.823 -0.115 0.000 0.992 112 V HN 1.771 nan 8.190 nan 0.000 0.428 113 G N 2.855 111.679 108.800 0.039 0.000 2.351 113 G HA2 0.252 4.213 3.960 0.000 0.000 0.279 113 G HA3 0.252 4.213 3.960 0.000 0.000 0.279 113 G C -0.282 174.482 174.900 -0.227 0.000 1.297 113 G CA -0.081 44.997 45.100 -0.036 0.000 0.886 113 G HN 1.067 nan 8.290 nan 0.000 0.493 114 S N -0.112 115.312 115.700 -0.461 0.000 4.085 114 S HA 0.423 4.893 4.470 0.000 0.000 0.189 114 S C 0.073 174.132 174.600 -0.902 0.000 1.392 114 S CA -0.093 57.315 58.200 -1.319 0.000 0.972 114 S CB 0.198 62.876 63.200 -0.869 0.000 1.482 114 S HN 1.057 nan 8.310 nan 0.000 0.446 115 L N 2.883 123.751 121.223 -0.592 0.000 2.259 115 L HA 0.408 4.749 4.340 0.000 0.000 0.288 115 L C -0.074 176.702 176.870 -0.156 0.000 1.051 115 L CA 0.223 54.959 54.840 -0.173 0.000 0.824 115 L CB 0.693 42.775 42.059 0.038 0.000 1.206 115 L HN 0.349 nan 8.230 nan 0.000 0.429 116 T N 6.367 120.837 114.554 -0.140 0.000 2.834 116 T HA 0.343 4.694 4.350 0.000 0.000 0.298 116 T C 0.514 175.010 174.700 -0.340 0.000 0.966 116 T CA 0.079 62.085 62.100 -0.157 0.000 1.141 116 T CB 0.044 68.823 68.868 -0.147 0.000 0.905 116 T HN 0.386 nan 8.240 nan 0.000 0.535 117 I N 5.473 125.699 120.570 -0.573 0.000 2.396 117 I HA 0.244 4.414 4.170 0.000 0.000 0.289 117 I C 0.876 176.714 176.117 -0.464 0.000 1.056 117 I CA -0.098 60.623 61.300 -0.965 0.000 1.365 117 I CB 0.021 37.472 38.000 -0.915 0.000 1.407 117 I HN 0.758 nan 8.210 nan 0.000 0.509 118 N N 3.770 122.291 118.700 -0.298 0.000 2.647 118 N HA 0.222 4.962 4.740 0.000 0.000 0.266 118 N C 0.328 175.826 175.510 -0.019 0.000 1.373 118 N CA -0.869 52.110 53.050 -0.118 0.000 0.807 118 N CB 1.680 40.135 38.487 -0.054 0.000 1.513 118 N HN 0.525 nan 8.380 nan 0.000 0.505 119 E N 0.432 120.632 120.200 -0.001 0.000 2.038 119 E HA -0.292 4.058 4.350 0.000 0.000 0.195 119 E C 1.460 178.110 176.600 0.084 0.000 1.000 119 E CA 2.262 58.682 56.400 0.033 0.000 0.803 119 E CB -0.070 29.641 29.700 0.018 0.000 0.750 119 E HN 0.768 nan 8.360 nan 0.000 0.448 120 E N 0.139 120.414 120.200 0.125 0.000 2.153 120 E HA -0.224 4.126 4.350 0.000 0.000 0.194 120 E C 2.178 178.913 176.600 0.226 0.000 0.988 120 E CA 0.977 57.506 56.400 0.215 0.000 0.811 120 E CB -0.233 29.644 29.700 0.295 0.000 0.746 120 E HN 0.165 nan 8.360 nan 0.000 0.466 121 R N 0.663 121.244 120.500 0.135 0.000 2.090 121 R HA 0.060 4.401 4.340 0.000 0.000 0.228 121 R C 2.339 178.619 176.300 -0.035 0.000 1.110 121 R CA 1.287 57.324 56.100 -0.106 0.000 0.973 121 R CB -0.080 30.260 30.300 0.065 0.000 0.869 121 R HN 0.084 nan 8.270 nan 0.000 0.440 122 S N 0.850 116.646 115.700 0.159 0.000 2.547 122 S HA -0.090 4.381 4.470 0.000 0.000 0.235 122 S C 1.272 175.880 174.600 0.014 0.000 0.980 122 S CA 0.890 59.174 58.200 0.140 0.000 0.941 122 S CB -0.051 63.259 63.200 0.184 0.000 0.763 122 S HN 0.353 nan 8.310 nan 0.000 0.532 123 E N 0.363 120.567 120.200 0.006 0.000 2.299 123 E HA -0.041 4.309 4.350 0.000 0.000 0.193 123 E C 1.821 178.393 176.600 -0.047 0.000 0.998 123 E CA 0.945 57.348 56.400 0.005 0.000 0.851 123 E CB 0.225 29.963 29.700 0.063 0.000 0.795 123 E HN 0.545 nan 8.360 nan 0.000 0.492 124 V N -2.360 117.469 119.914 -0.140 0.000 3.635 124 V HA 0.188 4.308 4.120 0.000 0.000 0.266 124 V C 0.646 176.559 176.094 -0.302 0.000 1.316 124 V CA -0.238 61.930 62.300 -0.219 0.000 1.060 124 V CB 0.261 31.899 31.823 -0.308 0.000 0.820 124 V HN 0.001 nan 8.190 nan 0.000 0.447 125 V N -2.619 117.081 119.914 -0.356 0.000 3.160 125 V HA 0.763 4.884 4.120 0.000 0.000 0.310 125 V C -1.583 174.289 176.094 -0.371 0.000 1.181 125 V CA -0.636 61.417 62.300 -0.412 0.000 1.047 125 V CB 2.072 33.526 31.823 -0.614 0.000 1.068 125 V HN 0.125 nan 8.190 nan 0.000 0.441 126 D N 1.024 121.224 120.400 -0.333 0.000 2.163 126 D HA 0.649 5.289 4.640 0.000 0.000 0.248 126 D C -1.105 175.029 176.300 -0.277 0.000 1.035 126 D CA 0.260 54.139 54.000 -0.202 0.000 0.872 126 D CB 1.558 42.294 40.800 -0.106 0.000 1.183 126 D HN 0.534 nan 8.370 nan 0.000 0.445 127 F N 0.620 120.544 119.950 -0.042 0.000 2.480 127 F HA 0.270 4.797 4.527 0.000 0.000 0.329 127 F C 1.229 177.034 175.800 0.008 0.000 1.091 127 F CA -0.801 57.186 58.000 -0.022 0.000 0.972 127 F CB 1.473 40.453 39.000 -0.034 0.000 1.150 127 F HN 0.200 nan 8.300 nan 0.000 0.467 128 S N 1.588 117.454 115.700 0.276 0.000 2.641 128 S HA 0.487 4.958 4.470 0.000 0.000 0.261 128 S C 0.039 174.746 174.600 0.178 0.000 1.257 128 S CA -0.921 57.394 58.200 0.190 0.000 0.983 128 S CB 0.882 64.202 63.200 0.200 0.000 0.990 128 S HN 0.655 nan 8.310 nan 0.000 0.572 129 V N -1.833 118.161 119.914 0.133 0.000 3.139 129 V HA 0.386 4.506 4.120 0.000 0.000 0.307 129 V C -2.300 173.868 176.094 0.124 0.000 1.095 129 V CA -1.711 60.646 62.300 0.094 0.000 1.160 129 V CB -0.908 30.960 31.823 0.076 0.000 1.003 129 V HN 0.863 nan 8.190 nan 0.000 0.489 130 P HA 0.196 nan 4.420 nan 0.000 0.276 130 P C -0.323 177.011 177.300 0.058 0.000 1.230 130 P CA 0.010 63.079 63.100 -0.052 0.000 0.776 130 P CB 0.620 32.233 31.700 -0.145 0.000 0.888 131 F N 1.075 121.069 119.950 0.072 0.000 2.682 131 F HA 0.474 5.001 4.527 0.000 0.000 0.308 131 F C -0.263 175.627 175.800 0.151 0.000 1.093 131 F CA -0.645 57.441 58.000 0.143 0.000 1.244 131 F CB 0.212 39.343 39.000 0.218 0.000 1.052 131 F HN -0.121 nan 8.300 nan 0.000 0.573 132 V N 1.429 121.150 119.914 -0.323 0.000 2.668 132 V HA 0.222 4.342 4.120 0.000 0.000 0.304 132 V C -0.668 175.126 176.094 -0.500 0.000 1.071 132 V CA -1.239 60.849 62.300 -0.353 0.000 0.894 132 V CB 1.965 33.441 31.823 -0.579 0.000 1.008 132 V HN 0.118 nan 8.190 nan 0.000 0.425 133 E N 2.019 122.019 120.200 -0.333 0.000 2.316 133 E HA 0.549 4.899 4.350 0.000 0.000 0.275 133 E C -0.077 176.273 176.600 -0.415 0.000 1.029 133 E CA 0.164 56.377 56.400 -0.312 0.000 0.871 133 E CB 1.743 31.339 29.700 -0.173 0.000 1.022 133 E HN 0.730 nan 8.360 nan 0.000 0.418 134 T N 0.902 115.205 114.554 -0.419 0.000 2.612 134 T HA 0.765 5.115 4.350 0.000 0.000 0.296 134 T C -0.558 173.979 174.700 -0.271 0.000 1.148 134 T CA 0.205 62.062 62.100 -0.405 0.000 1.077 134 T CB 1.584 70.057 68.868 -0.659 0.000 1.591 134 T HN 0.695 nan 8.240 nan 0.000 0.479 135 G N 0.077 108.740 108.800 -0.229 0.000 2.373 135 G HA2 0.295 4.255 3.960 0.000 0.000 0.250 135 G HA3 0.295 4.255 3.960 0.000 0.000 0.250 135 G C -1.892 172.941 174.900 -0.111 0.000 1.304 135 G CA -0.446 44.557 45.100 -0.161 0.000 0.948 135 G HN 0.817 nan 8.290 nan 0.000 0.474 136 I N 1.454 122.010 120.570 -0.024 0.000 2.362 136 I HA 0.592 4.763 4.170 0.000 0.000 0.289 136 I C 0.112 176.248 176.117 0.032 0.000 0.994 136 I CA -0.433 60.873 61.300 0.010 0.000 1.158 136 I CB 1.816 39.885 38.000 0.115 0.000 1.315 136 I HN 0.383 nan 8.210 nan 0.000 0.451 137 S N 4.257 119.949 115.700 -0.013 0.000 2.715 137 S HA 0.731 5.201 4.470 0.000 0.000 0.307 137 S C -0.734 173.856 174.600 -0.016 0.000 1.119 137 S CA -0.642 57.562 58.200 0.006 0.000 0.937 137 S CB 2.619 65.827 63.200 0.014 0.000 1.150 137 S HN 0.278 nan 8.310 nan 0.000 0.521 138 V N 2.002 121.930 119.914 0.023 0.000 2.531 138 V HA 0.501 4.621 4.120 0.000 0.000 0.301 138 V C -0.561 175.586 176.094 0.089 0.000 1.034 138 V CA -0.495 61.833 62.300 0.045 0.000 0.865 138 V CB 1.563 33.459 31.823 0.120 0.000 0.995 138 V HN 0.878 nan 8.190 nan 0.000 0.424 139 M N 6.492 126.161 119.600 0.115 0.000 2.336 139 M HA 0.826 5.307 4.480 0.000 0.000 0.342 139 M C -0.977 175.422 176.300 0.165 0.000 1.128 139 M CA -0.366 55.024 55.300 0.150 0.000 1.016 139 M CB 1.510 34.236 32.600 0.210 0.000 1.665 139 M HN 0.704 nan 8.290 nan 0.000 0.445 140 V N 0.497 120.486 119.914 0.124 0.000 3.202 140 V HA 0.638 4.758 4.120 0.000 0.000 0.306 140 V C -0.549 175.587 176.094 0.069 0.000 1.283 140 V CA -0.957 61.407 62.300 0.105 0.000 1.065 140 V CB 1.648 33.549 31.823 0.129 0.000 1.079 140 V HN 0.806 nan 8.190 nan 0.000 0.448 141 S N 1.069 116.798 115.700 0.049 0.000 2.564 141 S HA 0.371 4.841 4.470 0.000 0.000 0.278 141 S C 0.299 174.919 174.600 0.033 0.000 1.333 141 S CA -0.323 57.896 58.200 0.032 0.000 1.048 141 S CB 0.277 63.488 63.200 0.018 0.000 0.900 141 S HN 0.868 nan 8.310 nan 0.000 0.505 142 R N 1.067 121.582 120.500 0.025 0.000 2.523 142 R HA 0.154 4.494 4.340 0.000 0.000 0.281 142 R C 1.381 177.691 176.300 0.017 0.000 0.969 142 R CA 1.394 57.506 56.100 0.020 0.000 1.093 142 R CB -0.425 29.883 30.300 0.014 0.000 0.917 142 R HN 0.996 nan 8.270 nan 0.000 0.408 143 G N 2.369 111.177 108.800 0.014 0.000 2.234 143 G HA2 -0.268 3.693 3.960 0.000 0.000 0.235 143 G HA3 -0.268 3.693 3.960 0.000 0.000 0.235 143 G C 0.178 175.081 174.900 0.006 0.000 0.997 143 G CA 0.214 45.318 45.100 0.007 0.000 0.623 143 G HN 0.673 nan 8.290 nan 0.000 0.514 144 T N 1.880 116.447 114.554 0.022 0.000 2.908 144 T HA 0.488 4.838 4.350 0.000 0.000 0.301 144 T C 0.666 175.356 174.700 -0.017 0.000 1.019 144 T CA 1.204 63.323 62.100 0.031 0.000 1.152 144 T CB 1.158 70.082 68.868 0.094 0.000 0.966 144 T HN 1.231 nan 8.240 nan 0.000 0.540 145 Q N 1.983 121.740 119.800 -0.071 0.000 2.406 145 Q HA 0.550 4.890 4.340 0.000 0.000 0.242 145 Q C -0.316 175.536 176.000 -0.248 0.000 1.036 145 Q CA -0.962 54.762 55.803 -0.131 0.000 0.904 145 Q CB 0.138 28.799 28.738 -0.128 0.000 1.244 145 Q HN 0.923 nan 8.270 nan 0.000 0.478 146 V N -0.827 118.957 119.914 -0.216 0.000 2.655 146 V HA 0.534 4.655 4.120 0.000 0.000 0.301 146 V C 0.677 176.657 176.094 -0.191 0.000 1.082 146 V CA -0.151 61.954 62.300 -0.326 0.000 0.899 146 V CB 1.166 32.752 31.823 -0.396 0.000 1.014 146 V HN 0.558 nan 8.190 nan 0.000 0.429 147 T N 3.101 117.535 114.554 -0.201 0.000 2.652 147 T HA 0.340 4.690 4.350 0.000 0.000 0.267 147 T C 0.958 175.625 174.700 -0.055 0.000 1.039 147 T CA 2.189 64.222 62.100 -0.111 0.000 1.153 147 T CB -0.319 68.483 68.868 -0.111 0.000 0.863 147 T HN 1.646 nan 8.240 nan 0.000 0.428 148 G N -1.066 107.705 108.800 -0.049 0.000 2.392 148 G HA2 0.347 4.307 3.960 0.000 0.000 0.260 148 G HA3 0.347 4.307 3.960 0.000 0.000 0.260 148 G C 0.154 175.118 174.900 0.106 0.000 1.226 148 G CA -0.466 44.659 45.100 0.040 0.000 0.913 148 G HN 0.187 nan 8.290 nan 0.000 0.483 149 L N 0.829 122.037 121.223 -0.025 0.000 2.079 149 L HA 0.005 4.345 4.340 0.000 0.000 0.210 149 L C 3.308 180.024 176.870 -0.256 0.000 1.081 149 L CA 2.231 56.955 54.840 -0.192 0.000 0.752 149 L CB -0.449 41.322 42.059 -0.481 0.000 0.896 149 L HN 0.764 nan 8.230 nan 0.000 0.433 150 S N -1.172 114.392 115.700 -0.227 0.000 2.603 150 S HA -0.116 4.354 4.470 0.000 0.000 0.229 150 S C 0.917 175.427 174.600 -0.150 0.000 0.972 150 S CA 0.250 58.330 58.200 -0.199 0.000 0.935 150 S CB -0.485 62.669 63.200 -0.077 0.000 0.769 150 S HN 0.304 nan 8.310 nan 0.000 0.536 151 D N 1.148 121.453 120.400 -0.159 0.000 2.488 151 D HA 0.224 4.864 4.640 0.000 0.000 0.238 151 D C 1.498 177.638 176.300 -0.267 0.000 1.138 151 D CA 0.614 54.450 54.000 -0.272 0.000 0.873 151 D CB 0.978 41.473 40.800 -0.508 0.000 1.183 151 D HN 0.288 nan 8.370 nan 0.000 0.458 152 K N 3.599 123.886 120.400 -0.189 0.000 2.211 152 K HA -0.216 4.104 4.320 0.000 0.000 0.204 152 K C 2.231 178.792 176.600 -0.065 0.000 1.047 152 K CA 2.302 58.551 56.287 -0.063 0.000 0.935 152 K CB -1.136 31.393 32.500 0.049 0.000 0.728 152 K HN 0.653 nan 8.250 nan 0.000 0.452 153 K N 0.091 120.227 120.400 -0.441 0.000 2.209 153 K HA 0.070 4.390 4.320 0.000 0.000 0.204 153 K C 2.084 178.454 176.600 -0.383 0.000 1.048 153 K CA 1.570 57.408 56.287 -0.748 0.000 0.940 153 K CB -0.772 30.853 32.500 -1.459 0.000 0.729 153 K HN 0.679 nan 8.250 nan 0.000 0.451 154 F N 0.281 120.009 119.950 -0.371 0.000 2.274 154 F HA -0.076 4.452 4.527 0.000 0.000 0.288 154 F C 2.905 178.648 175.800 -0.094 0.000 1.069 154 F CA -0.006 57.748 58.000 -0.411 0.000 1.343 154 F CB 0.307 38.950 39.000 -0.596 0.000 1.089 154 F HN 0.072 nan 8.300 nan 0.000 0.517 155 Q N 0.760 120.593 119.800 0.056 0.000 2.079 155 Q HA -0.065 4.276 4.340 0.000 0.000 0.200 155 Q C 0.511 176.588 176.000 0.129 0.000 0.974 155 Q CA 1.302 57.141 55.803 0.059 0.000 0.840 155 Q CB -0.215 28.512 28.738 -0.018 0.000 0.898 155 Q HN 0.386 nan 8.270 nan 0.000 0.430 156 R N -0.036 120.519 120.500 0.092 0.000 2.681 156 R HA 0.216 4.556 4.340 0.000 0.000 0.277 156 R C -2.031 174.340 176.300 0.117 0.000 1.563 156 R CA -1.373 54.753 56.100 0.044 0.000 1.673 156 R CB 0.977 31.256 30.300 -0.036 0.000 1.258 156 R HN 0.015 nan 8.270 nan 0.000 0.650 157 P HA -0.229 nan 4.420 nan 0.000 0.217 157 P C 0.677 177.959 177.300 -0.029 0.000 1.162 157 P CA 1.320 64.354 63.100 -0.109 0.000 0.901 157 P CB 0.126 31.266 31.700 -0.934 0.000 0.793 158 H N -1.395 117.738 119.070 0.104 0.000 2.562 158 H HA 0.007 4.563 4.556 0.000 0.000 0.272 158 H C 0.644 176.006 175.328 0.056 0.000 1.019 158 H CA 0.781 56.907 56.048 0.130 0.000 1.160 158 H CB -0.590 29.272 29.762 0.167 0.000 1.334 158 H HN 0.178 nan 8.280 nan 0.000 0.611 159 D N -0.409 120.034 120.400 0.072 0.000 2.340 159 D HA 0.001 4.641 4.640 0.000 0.000 0.220 159 D C -0.321 175.716 176.300 -0.439 0.000 1.039 159 D CA 0.400 54.279 54.000 -0.203 0.000 0.866 159 D CB 0.104 40.692 40.800 -0.354 0.000 0.913 159 D HN 0.298 nan 8.370 nan 0.000 0.523 160 Y N -0.477 119.843 120.300 0.032 0.000 2.409 160 Y HA 0.512 5.062 4.550 0.000 0.000 0.343 160 Y C 1.575 177.521 175.900 0.076 0.000 0.973 160 Y CA -0.676 57.443 58.100 0.031 0.000 1.064 160 Y CB 1.350 39.814 38.460 0.007 0.000 1.207 160 Y HN -0.212 nan 8.280 nan 0.000 0.452 161 S N 3.992 119.802 115.700 0.184 0.000 2.532 161 S HA -0.112 4.359 4.470 0.000 0.000 0.254 161 S C -1.706 173.005 174.600 0.186 0.000 1.196 161 S CA 0.864 59.154 58.200 0.150 0.000 1.786 161 S CB -1.588 61.678 63.200 0.110 0.000 1.079 161 S HN 0.468 nan 8.310 nan 0.000 0.389 162 P HA 0.339 nan 4.420 nan 0.000 0.271 162 P C -2.403 175.029 177.300 0.220 0.000 1.233 162 P CA -0.856 62.348 63.100 0.172 0.000 0.764 162 P CB 0.820 32.599 31.700 0.132 0.000 0.825 163 P HA 0.070 nan 4.420 nan 0.000 0.270 163 P C -0.425 177.057 177.300 0.303 0.000 1.223 163 P CA -0.139 63.130 63.100 0.281 0.000 0.785 163 P CB 0.327 32.202 31.700 0.291 0.000 0.923 164 F N 2.226 122.239 119.950 0.106 0.000 2.484 164 F HA 0.199 4.726 4.527 0.000 0.000 0.360 164 F C 0.934 176.862 175.800 0.215 0.000 1.101 164 F CA -0.040 58.028 58.000 0.112 0.000 1.251 164 F CB 0.378 39.409 39.000 0.051 0.000 1.132 164 F HN 0.122 nan 8.300 nan 0.000 0.570 165 R N 6.766 127.092 120.500 -0.291 0.000 2.265 165 R HA 0.521 4.862 4.340 0.000 0.000 0.328 165 R C -1.479 174.464 176.300 -0.594 0.000 0.969 165 R CA -0.476 55.155 56.100 -0.781 0.000 0.832 165 R CB 0.899 30.702 30.300 -0.828 0.000 1.139 165 R HN 0.572 nan 8.270 nan 0.000 0.457 166 F N -0.968 118.619 119.950 -0.605 0.000 2.654 166 F HA 0.861 5.389 4.527 0.000 0.000 0.308 166 F C -0.411 175.393 175.800 0.008 0.000 1.108 166 F CA -1.011 56.875 58.000 -0.190 0.000 0.957 166 F CB 1.582 40.637 39.000 0.092 0.000 1.309 166 F HN 0.556 nan 8.300 nan 0.000 0.446 167 G N -0.082 108.855 108.800 0.229 0.000 2.663 167 G HA2 0.588 4.548 3.960 0.000 0.000 0.299 167 G HA3 0.588 4.548 3.960 0.000 0.000 0.299 167 G C -1.962 173.152 174.900 0.356 0.000 1.372 167 G CA -0.279 44.962 45.100 0.235 0.000 0.781 167 G HN 0.956 nan 8.290 nan 0.000 0.491 168 T N -1.992 112.750 114.554 0.315 0.000 2.669 168 T HA 0.597 4.947 4.350 0.000 0.000 0.283 168 T C -1.216 173.714 174.700 0.383 0.000 1.019 168 T CA -0.326 62.003 62.100 0.382 0.000 1.039 168 T CB 1.587 70.602 68.868 0.244 0.000 1.374 168 T HN 0.655 nan 8.240 nan 0.000 0.523 169 V N 4.645 124.815 119.914 0.426 0.000 2.350 169 V HA 0.436 4.556 4.120 0.000 0.000 0.276 169 V C -1.831 174.422 176.094 0.265 0.000 1.028 169 V CA -1.540 60.952 62.300 0.319 0.000 0.860 169 V CB 1.083 33.125 31.823 0.365 0.000 0.990 169 V HN 0.712 nan 8.190 nan 0.000 0.453 170 P HA 0.171 nan 4.420 nan 0.000 0.271 170 P C -0.006 177.385 177.300 0.151 0.000 1.233 170 P CA 0.043 63.238 63.100 0.158 0.000 0.789 170 P CB 0.457 32.227 31.700 0.117 0.000 0.951 171 N N -2.717 116.060 118.700 0.129 0.000 2.948 171 N HA -0.114 4.627 4.740 0.000 0.000 0.239 171 N C 0.636 176.221 175.510 0.125 0.000 0.954 171 N CA 1.648 54.767 53.050 0.116 0.000 0.941 171 N CB -2.036 36.522 38.487 0.117 0.000 1.101 171 N HN 0.718 nan 8.380 nan 0.000 0.579 172 G N -0.510 108.352 108.800 0.103 0.000 2.753 172 G HA2 0.510 4.471 3.960 0.000 0.000 0.285 172 G HA3 0.510 4.471 3.960 0.000 0.000 0.285 172 G C 0.934 175.841 174.900 0.012 0.000 1.344 172 G CA 0.329 45.455 45.100 0.043 0.000 1.050 172 G HN 0.180 nan 8.290 nan 0.000 0.532 173 S N -1.214 114.455 115.700 -0.051 0.000 2.399 173 S HA -0.150 4.320 4.470 0.000 0.000 0.231 173 S C 2.081 176.656 174.600 -0.041 0.000 1.022 173 S CA 2.222 60.400 58.200 -0.037 0.000 0.983 173 S CB -0.691 62.459 63.200 -0.084 0.000 0.803 173 S HN 0.454 nan 8.310 nan 0.000 0.480 174 T N 2.142 116.646 114.554 -0.082 0.000 2.708 174 T HA -0.094 4.256 4.350 0.000 0.000 0.266 174 T C 1.800 176.517 174.700 0.029 0.000 1.037 174 T CA 1.615 63.689 62.100 -0.043 0.000 1.146 174 T CB -0.437 68.374 68.868 -0.096 0.000 0.865 174 T HN 0.716 nan 8.240 nan 0.000 0.435 175 E N 0.607 120.841 120.200 0.056 0.000 2.106 175 E HA -0.194 4.156 4.350 0.000 0.000 0.192 175 E C 2.367 178.975 176.600 0.013 0.000 0.984 175 E CA 0.874 57.332 56.400 0.097 0.000 0.806 175 E CB 0.002 29.789 29.700 0.146 0.000 0.750 175 E HN 0.148 nan 8.360 nan 0.000 0.458 176 R N 1.317 121.819 120.500 0.004 0.000 2.081 176 R HA -0.134 4.207 4.340 0.000 0.000 0.235 176 R C 2.209 178.487 176.300 -0.037 0.000 1.131 176 R CA 1.925 58.008 56.100 -0.029 0.000 0.960 176 R CB -0.598 29.712 30.300 0.016 0.000 0.856 176 R HN 0.235 nan 8.270 nan 0.000 0.436 177 N N 0.370 119.073 118.700 0.005 0.000 2.084 177 N HA -0.140 4.600 4.740 0.000 0.000 0.190 177 N C 1.761 177.286 175.510 0.024 0.000 1.030 177 N CA 1.830 54.899 53.050 0.032 0.000 0.849 177 N CB -0.018 38.524 38.487 0.092 0.000 1.012 177 N HN 0.315 nan 8.380 nan 0.000 0.423 178 I N 1.210 121.817 120.570 0.062 0.000 2.286 178 I HA -0.239 3.931 4.170 0.000 0.000 0.248 178 I C 3.036 179.173 176.117 0.032 0.000 1.115 178 I CA 1.197 62.582 61.300 0.143 0.000 1.392 178 I CB -0.485 37.648 38.000 0.222 0.000 1.065 178 I HN 0.205 nan 8.210 nan 0.000 0.418 179 R N 1.033 121.408 120.500 -0.207 0.000 2.091 179 R HA -0.178 4.162 4.340 0.000 0.000 0.238 179 R C 1.828 178.022 176.300 -0.176 0.000 1.136 179 R CA 2.099 57.916 56.100 -0.471 0.000 0.959 179 R CB -1.690 28.190 30.300 -0.700 0.000 0.856 179 R HN 0.432 nan 8.270 nan 0.000 0.437 180 N N 0.294 118.917 118.700 -0.129 0.000 2.300 180 N HA -0.064 4.676 4.740 0.000 0.000 0.179 180 N C 1.337 176.769 175.510 -0.129 0.000 1.016 180 N CA 1.610 54.603 53.050 -0.094 0.000 0.876 180 N CB -0.181 38.265 38.487 -0.068 0.000 0.979 180 N HN 0.736 nan 8.380 nan 0.000 0.432 181 N N -1.048 117.517 118.700 -0.225 0.000 2.387 181 N HA 0.013 4.753 4.740 0.000 0.000 0.176 181 N C -0.403 174.701 175.510 -0.677 0.000 1.022 181 N CA 0.400 53.127 53.050 -0.537 0.000 0.883 181 N CB 0.323 38.284 38.487 -0.875 0.000 1.019 181 N HN 0.185 nan 8.380 nan 0.000 0.435 182 Y N -0.432 119.906 120.300 0.062 0.000 2.705 182 Y HA 0.338 4.888 4.550 0.001 0.000 0.355 182 Y C -2.143 173.861 175.900 0.173 0.000 1.039 182 Y CA -1.901 56.265 58.100 0.110 0.000 1.233 182 Y CB 1.642 40.164 38.460 0.103 0.000 1.103 182 Y HN -0.023 nan 8.280 nan 0.000 0.624 183 P HA -0.271 nan 4.420 nan 0.000 0.215 183 P C 1.450 178.936 177.300 0.310 0.000 1.157 183 P CA 1.665 64.917 63.100 0.253 0.000 0.874 183 P CB 0.150 31.963 31.700 0.188 0.000 0.790 184 Y N -0.731 119.701 120.300 0.221 0.000 2.163 184 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 184 Y C 2.552 178.612 175.900 0.266 0.000 1.136 184 Y CA 1.611 59.839 58.100 0.215 0.000 1.147 184 Y CB -0.782 37.785 38.460 0.177 0.000 0.987 184 Y HN -0.209 nan 8.280 nan 0.000 0.509 185 M N -0.913 118.943 119.600 0.428 0.000 2.082 185 M HA -0.331 4.150 4.480 0.000 0.000 0.258 185 M C 2.291 178.798 176.300 0.346 0.000 1.069 185 M CA 2.476 58.028 55.300 0.421 0.000 1.102 185 M CB -0.537 32.298 32.600 0.393 0.000 1.336 185 M HN 0.504 nan 8.290 nan 0.000 0.404 186 H N 0.163 119.369 119.070 0.226 0.000 2.319 186 H HA -0.215 4.341 4.556 0.001 0.000 0.299 186 H C 2.100 177.471 175.328 0.072 0.000 1.092 186 H CA 2.539 58.676 56.048 0.149 0.000 1.302 186 H CB -0.389 29.451 29.762 0.129 0.000 1.373 186 H HN 0.484 nan 8.280 nan 0.000 0.497 187 Q N -0.364 119.378 119.800 -0.097 0.000 2.124 187 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 187 Q C 2.033 177.915 176.000 -0.197 0.000 0.977 187 Q CA 1.815 57.504 55.803 -0.191 0.000 0.850 187 Q CB -0.616 28.064 28.738 -0.096 0.000 0.901 187 Q HN 0.710 nan 8.270 nan 0.000 0.429 188 Y N 0.479 120.610 120.300 -0.282 0.000 2.220 188 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 188 Y C 2.256 178.024 175.900 -0.220 0.000 1.129 188 Y CA 1.689 59.643 58.100 -0.244 0.000 1.161 188 Y CB -0.210 38.127 38.460 -0.205 0.000 0.997 188 Y HN 0.039 nan 8.280 nan 0.000 0.522 189 M N -0.141 119.356 119.600 -0.171 0.000 2.159 189 M HA -0.211 4.269 4.480 0.000 0.000 0.263 189 M C 2.172 178.328 176.300 -0.240 0.000 1.063 189 M CA 2.134 57.302 55.300 -0.220 0.000 1.110 189 M CB -0.625 31.954 32.600 -0.035 0.000 1.374 189 M HN 0.482 nan 8.290 nan 0.000 0.411 190 T N -1.006 113.370 114.554 -0.296 0.000 2.721 190 T HA -0.272 4.079 4.350 0.000 0.000 0.268 190 T C 1.725 176.240 174.700 -0.309 0.000 1.038 190 T CA 1.679 63.622 62.100 -0.262 0.000 1.145 190 T CB -0.705 68.000 68.868 -0.273 0.000 0.858 190 T HN 0.469 nan 8.240 nan 0.000 0.459 191 R N 0.523 120.719 120.500 -0.507 0.000 2.159 191 R HA -0.024 4.317 4.340 0.000 0.000 0.237 191 R C 0.857 176.690 176.300 -0.778 0.000 1.131 191 R CA 1.287 56.955 56.100 -0.721 0.000 0.982 191 R CB -0.358 29.281 30.300 -1.101 0.000 0.868 191 R HN 0.576 nan 8.270 nan 0.000 0.453 192 F N 0.792 120.580 119.950 -0.270 0.000 2.684 192 F HA 0.278 4.806 4.527 0.000 0.000 0.298 192 F C -0.057 175.674 175.800 -0.114 0.000 1.120 192 F CA -1.029 56.852 58.000 -0.200 0.000 1.332 192 F CB 0.064 38.915 39.000 -0.249 0.000 0.986 192 F HN -0.171 nan 8.300 nan 0.000 0.524 193 N N 2.096 120.796 118.700 0.000 0.000 2.412 193 N HA 0.017 4.757 4.740 0.000 0.000 0.254 193 N C -0.023 175.509 175.510 0.036 0.000 1.232 193 N CA 0.401 53.473 53.050 0.037 0.000 0.880 193 N CB 0.470 38.959 38.487 0.003 0.000 1.076 193 N HN 0.211 nan 8.380 nan 0.000 0.458 194 Q N 1.445 121.280 119.800 0.058 0.000 2.282 194 Q HA 0.318 4.658 4.340 0.000 0.000 0.260 194 Q C 1.244 177.254 176.000 0.016 0.000 0.964 194 Q CA -0.434 55.367 55.803 -0.002 0.000 0.880 194 Q CB 1.127 29.810 28.738 -0.091 0.000 1.286 194 Q HN 0.679 nan 8.270 nan 0.000 0.445 195 R N 1.587 122.083 120.500 -0.007 0.000 2.152 195 R HA 0.092 4.432 4.340 0.000 0.000 0.232 195 R C 0.945 177.261 176.300 0.027 0.000 1.117 195 R CA 1.692 57.800 56.100 0.014 0.000 0.981 195 R CB -0.307 29.994 30.300 0.001 0.000 0.870 195 R HN 0.769 nan 8.270 nan 0.000 0.451 196 G N -3.409 105.383 108.800 -0.014 0.000 2.550 196 G HA2 0.387 4.348 3.960 0.000 0.000 0.293 196 G HA3 0.387 4.348 3.960 0.000 0.000 0.293 196 G C 0.585 175.413 174.900 -0.121 0.000 1.402 196 G CA 0.015 45.108 45.100 -0.011 0.000 0.784 196 G HN 0.160 nan 8.290 nan 0.000 0.482 197 V N 0.500 120.346 119.914 -0.114 0.000 2.287 197 V HA -0.125 3.995 4.120 0.000 0.000 0.248 197 V C 2.753 178.730 176.094 -0.196 0.000 1.053 197 V CA 2.459 64.646 62.300 -0.189 0.000 1.027 197 V CB -0.375 31.418 31.823 -0.050 0.000 0.646 197 V HN 0.687 nan 8.190 nan 0.000 0.447 198 E N 0.106 120.252 120.200 -0.089 0.000 2.058 198 E HA -0.227 4.123 4.350 0.000 0.000 0.194 198 E C 1.998 178.524 176.600 -0.123 0.000 0.997 198 E CA 1.583 57.939 56.400 -0.073 0.000 0.801 198 E CB -0.528 29.159 29.700 -0.022 0.000 0.746 198 E HN 0.612 nan 8.360 nan 0.000 0.450 199 D N 0.558 120.878 120.400 -0.132 0.000 2.117 199 D HA -0.100 4.540 4.640 0.000 0.000 0.197 199 D C 1.836 178.000 176.300 -0.226 0.000 0.987 199 D CA 1.518 55.435 54.000 -0.139 0.000 0.829 199 D CB -0.326 40.410 40.800 -0.107 0.000 0.961 199 D HN 0.176 nan 8.370 nan 0.000 0.460 200 A N 0.642 123.225 122.820 -0.394 0.000 1.883 200 A HA -0.157 4.163 4.320 0.000 0.000 0.217 200 A C 2.341 179.633 177.584 -0.486 0.000 1.186 200 A CA 1.118 52.757 52.037 -0.664 0.000 0.624 200 A CB -0.889 17.117 19.000 -1.656 0.000 0.822 200 A HN 0.237 nan 8.150 nan 0.000 0.444 201 L N -0.554 120.446 121.223 -0.371 0.000 2.079 201 L HA -0.170 4.170 4.340 0.000 0.000 0.210 201 L C 2.492 179.285 176.870 -0.128 0.000 1.081 201 L CA 1.054 55.783 54.840 -0.185 0.000 0.752 201 L CB -0.666 41.333 42.059 -0.101 0.000 0.896 201 L HN 0.249 nan 8.230 nan 0.000 0.433 202 V N -0.880 118.958 119.914 -0.126 0.000 2.358 202 V HA -0.242 3.878 4.120 0.000 0.000 0.246 202 V C 2.560 178.601 176.094 -0.088 0.000 1.047 202 V CA 1.969 64.216 62.300 -0.087 0.000 1.035 202 V CB -0.239 31.540 31.823 -0.074 0.000 0.658 202 V HN 0.379 nan 8.190 nan 0.000 0.452 203 S N -0.076 115.554 115.700 -0.116 0.000 2.382 203 S HA -0.104 4.366 4.470 0.000 0.000 0.228 203 S C 1.892 176.437 174.600 -0.093 0.000 1.027 203 S CA 1.378 59.519 58.200 -0.099 0.000 0.991 203 S CB -0.299 62.832 63.200 -0.115 0.000 0.823 203 S HN 0.433 nan 8.310 nan 0.000 0.469 204 L N 1.109 122.268 121.223 -0.105 0.000 1.988 204 L HA -0.116 4.225 4.340 0.000 0.000 0.207 204 L C 2.474 179.313 176.870 -0.051 0.000 1.071 204 L CA 1.347 56.144 54.840 -0.072 0.000 0.744 204 L CB -0.414 41.616 42.059 -0.050 0.000 0.893 204 L HN 0.231 nan 8.230 nan 0.000 0.433 205 K N -0.591 119.780 120.400 -0.047 0.000 2.152 205 K HA -0.158 4.163 4.320 0.000 0.000 0.206 205 K C 1.713 178.294 176.600 -0.032 0.000 1.048 205 K CA 1.856 58.123 56.287 -0.033 0.000 0.933 205 K CB -0.245 32.237 32.500 -0.031 0.000 0.721 205 K HN 0.461 nan 8.250 nan 0.000 0.447 206 T N -2.837 111.694 114.554 -0.038 0.000 3.144 206 T HA 0.195 4.545 4.350 0.000 0.000 0.249 206 T C 1.127 175.807 174.700 -0.033 0.000 1.089 206 T CA 0.263 62.344 62.100 -0.032 0.000 0.989 206 T CB 0.411 69.260 68.868 -0.032 0.000 0.992 206 T HN 0.318 nan 8.240 nan 0.000 0.540 207 G N 0.621 109.396 108.800 -0.041 0.000 2.160 207 G HA2 -0.240 3.721 3.960 0.000 0.000 0.251 207 G HA3 -0.240 3.721 3.960 0.000 0.000 0.251 207 G C 0.782 175.650 174.900 -0.054 0.000 1.008 207 G CA 0.542 45.615 45.100 -0.045 0.000 0.724 207 G HN 1.021 nan 8.290 nan 0.000 0.514 208 K N -1.531 118.834 120.400 -0.058 0.000 2.379 208 K HA 0.757 5.077 4.320 0.000 0.000 0.194 208 K C 0.665 177.208 176.600 -0.094 0.000 1.031 208 K CA 1.350 57.606 56.287 -0.052 0.000 1.037 208 K CB 0.477 32.958 32.500 -0.033 0.000 0.824 208 K HN 1.046 nan 8.250 nan 0.000 0.516 209 L N -0.135 121.009 121.223 -0.132 0.000 2.434 209 L HA 0.423 4.763 4.340 0.000 0.000 0.260 209 L C -0.742 175.995 176.870 -0.222 0.000 0.983 209 L CA -0.534 54.182 54.840 -0.205 0.000 0.820 209 L CB 2.617 44.587 42.059 -0.148 0.000 1.361 209 L HN 0.096 nan 8.230 nan 0.000 0.410 210 D N 1.978 122.159 120.400 -0.365 0.000 2.338 210 D HA 0.391 5.031 4.640 0.000 0.000 0.208 210 D C -0.096 176.020 176.300 -0.308 0.000 0.997 210 D CA 0.884 54.594 54.000 -0.484 0.000 0.880 210 D CB 0.896 40.994 40.800 -1.170 0.000 0.980 210 D HN 0.495 nan 8.370 nan 0.000 0.509 211 A N 0.169 122.903 122.820 -0.143 0.000 2.594 211 A HA 0.536 4.856 4.320 0.000 0.000 0.295 211 A C -2.004 175.738 177.584 0.262 0.000 1.071 211 A CA -0.616 51.508 52.037 0.144 0.000 0.685 211 A CB 1.653 20.884 19.000 0.384 0.000 1.285 211 A HN -0.022 nan 8.150 nan 0.000 0.405 212 F N 2.345 122.343 119.950 0.081 0.000 2.499 212 F HA 0.698 5.225 4.527 0.001 0.000 0.333 212 F C -1.160 174.696 175.800 0.094 0.000 1.138 212 F CA -1.502 56.541 58.000 0.072 0.000 0.945 212 F CB 0.996 40.014 39.000 0.030 0.000 1.181 212 F HN 0.442 nan 8.300 nan 0.000 0.435 213 I N 7.632 128.119 120.570 -0.137 0.000 2.315 213 I HA 0.363 4.533 4.170 0.000 0.000 0.291 213 I C -1.157 174.760 176.117 -0.335 0.000 1.006 213 I CA -0.613 60.552 61.300 -0.226 0.000 1.265 213 I CB 1.154 39.066 38.000 -0.146 0.000 1.387 213 I HN 0.659 nan 8.210 nan 0.000 0.475 214 Y N 4.274 124.271 120.300 -0.505 0.000 2.788 214 Y HA 0.159 4.710 4.550 0.001 0.000 0.335 214 Y C -0.789 174.979 175.900 -0.220 0.000 1.287 214 Y CA -1.300 56.536 58.100 -0.440 0.000 1.068 214 Y CB 1.025 38.989 38.460 -0.827 0.000 1.340 214 Y HN 0.632 nan 8.280 nan 0.000 0.449 215 D N 1.588 121.590 120.400 -0.663 0.000 2.586 215 D HA 0.237 4.878 4.640 0.000 0.000 0.234 215 D C 0.878 177.117 176.300 -0.102 0.000 1.132 215 D CA 1.225 54.986 54.000 -0.399 0.000 0.860 215 D CB 1.231 41.727 40.800 -0.506 0.000 1.159 215 D HN 0.773 nan 8.370 nan 0.000 0.490 216 A N 4.234 126.991 122.820 -0.105 0.000 1.902 216 A HA -0.070 4.250 4.320 0.000 0.000 0.217 216 A C 2.215 179.799 177.584 -0.001 0.000 1.181 216 A CA 1.863 53.873 52.037 -0.046 0.000 0.623 216 A CB -1.011 17.941 19.000 -0.080 0.000 0.818 216 A HN 0.742 nan 8.150 nan 0.000 0.443 217 A N -0.665 122.112 122.820 -0.071 0.000 1.902 217 A HA -0.004 4.317 4.320 0.000 0.000 0.217 217 A C 2.233 179.987 177.584 0.284 0.000 1.181 217 A CA 1.848 53.898 52.037 0.023 0.000 0.623 217 A CB -0.870 17.982 19.000 -0.246 0.000 0.818 217 A HN 0.397 nan 8.150 nan 0.000 0.443 218 V N 0.086 120.206 119.914 0.343 0.000 2.358 218 V HA -0.210 3.910 4.120 0.000 0.000 0.246 218 V C 2.532 178.878 176.094 0.422 0.000 1.047 218 V CA 1.730 64.323 62.300 0.489 0.000 1.035 218 V CB -0.701 31.463 31.823 0.567 0.000 0.658 218 V HN 0.559 nan 8.190 nan 0.000 0.452 219 L N 0.190 121.602 121.223 0.315 0.000 2.083 219 L HA -0.161 4.179 4.340 0.000 0.000 0.209 219 L C 2.455 179.436 176.870 0.186 0.000 1.083 219 L CA 1.382 56.365 54.840 0.238 0.000 0.752 219 L CB -0.717 41.435 42.059 0.156 0.000 0.899 219 L HN 0.400 nan 8.230 nan 0.000 0.433 220 N N -0.481 118.322 118.700 0.171 0.000 2.188 220 N HA -0.227 4.513 4.740 0.000 0.000 0.184 220 N C 1.748 177.352 175.510 0.158 0.000 1.018 220 N CA 1.221 54.351 53.050 0.133 0.000 0.858 220 N CB -0.371 38.180 38.487 0.107 0.000 0.989 220 N HN 0.360 nan 8.380 nan 0.000 0.426 221 Y N 2.157 122.519 120.300 0.102 0.000 2.145 221 Y HA -0.130 4.420 4.550 0.001 0.000 0.286 221 Y C 1.972 177.923 175.900 0.085 0.000 1.145 221 Y CA 1.579 59.730 58.100 0.084 0.000 1.148 221 Y CB -0.072 38.437 38.460 0.081 0.000 0.981 221 Y HN -0.182 nan 8.280 nan 0.000 0.507 222 K N 0.618 121.013 120.400 -0.008 0.000 2.057 222 K HA -0.076 4.244 4.320 0.000 0.000 0.207 222 K C 2.363 178.906 176.600 -0.095 0.000 1.049 222 K CA 1.201 57.420 56.287 -0.113 0.000 0.931 222 K CB -0.955 31.611 32.500 0.110 0.000 0.714 222 K HN 0.477 nan 8.250 nan 0.000 0.440 223 A N 0.772 123.586 122.820 -0.010 0.000 1.969 223 A HA -0.044 4.276 4.320 0.000 0.000 0.218 223 A C 2.394 179.956 177.584 -0.037 0.000 1.169 223 A CA 1.850 53.886 52.037 -0.002 0.000 0.635 223 A CB -0.880 18.141 19.000 0.035 0.000 0.810 223 A HN 0.372 nan 8.150 nan 0.000 0.445 224 G N 0.106 108.870 108.800 -0.061 0.000 2.471 224 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 224 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 224 G C 1.433 176.273 174.900 -0.101 0.000 1.125 224 G CA 0.940 46.002 45.100 -0.062 0.000 0.775 224 G HN 0.751 nan 8.290 nan 0.000 0.548 225 R N -0.046 120.351 120.500 -0.171 0.000 2.565 225 R HA 0.268 4.608 4.340 0.000 0.000 0.347 225 R C -0.371 175.867 176.300 -0.104 0.000 1.010 225 R CA -0.378 55.630 56.100 -0.153 0.000 1.126 225 R CB -0.122 30.030 30.300 -0.247 0.000 1.331 225 R HN 0.085 nan 8.270 nan 0.000 0.552 226 D N 2.644 122.997 120.400 -0.078 0.000 2.458 226 D HA 0.041 4.681 4.640 0.000 0.000 0.243 226 D C -0.234 176.046 176.300 -0.033 0.000 1.146 226 D CA 0.572 54.544 54.000 -0.047 0.000 0.877 226 D CB 0.947 41.731 40.800 -0.026 0.000 1.176 226 D HN 0.392 nan 8.370 nan 0.000 0.461 227 E N 2.475 122.658 120.200 -0.027 0.000 2.238 227 E HA 0.439 4.789 4.350 0.000 0.000 0.264 227 E C 1.294 177.885 176.600 -0.014 0.000 1.136 227 E CA -0.025 56.363 56.400 -0.019 0.000 0.929 227 E CB -0.367 29.324 29.700 -0.016 0.000 1.010 227 E HN 0.937 nan 8.360 nan 0.000 0.440 228 G N 1.233 110.025 108.800 -0.012 0.000 2.176 228 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 228 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 228 G C 1.098 175.994 174.900 -0.007 0.000 0.986 228 G CA 0.165 45.260 45.100 -0.008 0.000 0.643 228 G HN 1.871 nan 8.290 nan 0.000 0.522 229 c N -1.480 117.114 118.600 -0.010 0.000 4.114 229 c HA -0.080 4.490 4.570 0.000 0.000 0.300 229 c C 2.417 176.507 174.090 -0.000 0.000 1.423 229 c CA 2.491 58.816 56.329 -0.007 0.000 2.034 229 c CB -2.702 39.805 42.510 -0.005 0.000 1.299 229 c HN 1.590 nan 8.230 nan 0.000 0.727 230 K N -0.790 119.610 120.400 -0.000 0.000 2.186 230 K HA 0.364 4.684 4.320 0.000 0.000 0.202 230 K C 0.517 177.124 176.600 0.012 0.000 1.052 230 K CA 1.083 57.373 56.287 0.004 0.000 0.965 230 K CB 0.079 32.579 32.500 0.001 0.000 0.746 230 K HN 0.731 nan 8.250 nan 0.000 0.457 231 L N 1.980 123.212 121.223 0.015 0.000 2.276 231 L HA 0.515 4.855 4.340 0.000 0.000 0.286 231 L C -0.094 176.798 176.870 0.036 0.000 1.061 231 L CA -1.108 53.751 54.840 0.031 0.000 0.807 231 L CB 1.589 43.670 42.059 0.036 0.000 1.177 231 L HN 0.297 nan 8.230 nan 0.000 0.429 232 V N -0.412 119.530 119.914 0.047 0.000 3.160 232 V HA 0.735 4.856 4.120 0.000 0.000 0.310 232 V C -0.068 176.063 176.094 0.062 0.000 1.181 232 V CA -0.725 61.603 62.300 0.047 0.000 1.047 232 V CB 1.964 33.808 31.823 0.035 0.000 1.068 232 V HN 0.745 nan 8.190 nan 0.000 0.441 233 T N 0.755 115.343 114.554 0.057 0.000 2.875 233 T HA 0.671 5.021 4.350 0.000 0.000 0.284 233 T C 0.033 174.763 174.700 0.050 0.000 0.995 233 T CA -0.601 61.535 62.100 0.061 0.000 1.060 233 T CB 1.077 69.978 68.868 0.056 0.000 0.967 233 T HN 0.662 nan 8.240 nan 0.000 0.476 234 I N 2.530 123.133 120.570 0.056 0.000 2.692 234 I HA 0.409 4.579 4.170 0.000 0.000 0.284 234 I C 1.550 177.686 176.117 0.033 0.000 1.159 234 I CA 1.032 62.358 61.300 0.044 0.000 1.423 234 I CB -0.476 37.556 38.000 0.054 0.000 1.380 234 I HN 1.251 nan 8.210 nan 0.000 0.580 239 I N 4.059 124.652 120.570 0.038 0.000 2.512 239 I HA 0.495 4.666 4.170 0.000 0.000 0.287 239 I C -0.868 175.288 176.117 0.065 0.000 1.069 239 I CA -0.801 60.517 61.300 0.030 0.000 1.056 239 I CB 1.926 39.907 38.000 -0.031 0.000 1.229 239 I HN 0.725 nan 8.210 nan 0.000 0.429 240 F N 6.337 126.268 119.950 -0.032 0.000 2.379 240 F HA 0.653 5.180 4.527 0.001 0.000 0.332 240 F C 0.983 176.760 175.800 -0.038 0.000 1.096 240 F CA -0.162 57.827 58.000 -0.017 0.000 1.105 240 F CB 1.399 40.406 39.000 0.011 0.000 1.189 240 F HN 0.685 nan 8.300 nan 0.000 0.515 241 A N 2.988 125.174 122.820 -1.058 0.000 2.416 241 A HA -0.174 4.146 4.320 0.000 0.000 0.293 241 A C 0.489 177.867 177.584 -0.343 0.000 1.452 241 A CA 0.770 52.374 52.037 -0.722 0.000 0.738 241 A CB -2.853 15.795 19.000 -0.587 0.000 1.123 241 A HN 1.361 nan 8.150 nan 0.000 0.389 242 T N -0.614 113.772 114.554 -0.280 0.000 2.934 242 T HA 0.518 4.869 4.350 0.000 0.000 0.306 242 T C 0.358 174.935 174.700 -0.205 0.000 1.042 242 T CA 0.743 62.721 62.100 -0.203 0.000 1.145 242 T CB 1.445 70.216 68.868 -0.160 0.000 0.982 242 T HN 1.936 nan 8.240 nan 0.000 0.544 243 T N 0.907 115.333 114.554 -0.214 0.000 2.628 243 T HA 0.741 5.091 4.350 0.000 0.000 0.274 243 T C -0.590 173.949 174.700 -0.267 0.000 1.154 243 T CA 0.024 61.987 62.100 -0.228 0.000 1.144 243 T CB 1.044 69.769 68.868 -0.238 0.000 1.734 243 T HN 1.331 nan 8.240 nan 0.000 0.449 244 G N -0.419 108.193 108.800 -0.312 0.000 2.559 244 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 244 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 244 G C -2.131 172.536 174.900 -0.389 0.000 1.424 244 G CA -0.603 44.258 45.100 -0.397 0.000 0.786 244 G HN 0.512 nan 8.290 nan 0.000 0.485 245 Y N -0.202 119.726 120.300 -0.619 0.000 2.304 245 Y HA 0.652 5.203 4.550 0.000 0.000 0.327 245 Y C 1.020 176.461 175.900 -0.764 0.000 1.209 245 Y CA -0.507 57.161 58.100 -0.720 0.000 1.299 245 Y CB 1.662 39.551 38.460 -0.952 0.000 1.249 245 Y HN 0.760 nan 8.280 nan 0.000 0.519 246 G N 1.766 110.458 108.800 -0.179 0.000 2.660 246 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 246 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 246 G C -1.535 173.682 174.900 0.527 0.000 1.369 246 G CA -0.950 44.261 45.100 0.186 0.000 0.912 246 G HN 0.520 nan 8.290 nan 0.000 0.479 247 I N 1.515 122.416 120.570 0.552 0.000 2.416 247 I HA 0.397 4.567 4.170 0.000 0.000 0.288 247 I C 0.881 177.108 176.117 0.184 0.000 1.051 247 I CA -0.341 61.145 61.300 0.310 0.000 1.375 247 I CB 1.503 39.598 38.000 0.158 0.000 1.407 247 I HN 0.520 nan 8.210 nan 0.000 0.516 248 A N 7.916 130.731 122.820 -0.009 0.000 2.301 248 A HA 0.767 5.087 4.320 0.000 0.000 0.298 248 A C -0.647 176.778 177.584 -0.264 0.000 1.185 248 A CA -0.288 51.526 52.037 -0.372 0.000 0.830 248 A CB 0.469 19.153 19.000 -0.528 0.000 1.112 248 A HN 0.608 nan 8.150 nan 0.000 0.508 249 L N 0.933 121.989 121.223 -0.277 0.000 2.283 249 L HA 0.417 4.758 4.340 0.000 0.000 0.259 249 L C 0.326 177.079 176.870 -0.195 0.000 1.027 249 L CA -0.479 54.255 54.840 -0.176 0.000 0.828 249 L CB 1.473 43.482 42.059 -0.083 0.000 1.380 249 L HN 0.776 nan 8.230 nan 0.000 0.425 250 Q N 0.902 120.624 119.800 -0.130 0.000 2.364 250 Q HA 0.363 4.703 4.340 0.000 0.000 0.267 250 Q C -0.021 175.912 176.000 -0.112 0.000 0.999 250 Q CA -0.126 55.600 55.803 -0.128 0.000 0.886 250 Q CB 0.482 29.172 28.738 -0.079 0.000 1.243 250 Q HN 0.554 nan 8.270 nan 0.000 0.415 251 K N 0.906 121.230 120.400 -0.126 0.000 2.484 251 K HA 0.264 4.585 4.320 0.000 0.000 0.280 251 K C 0.993 177.552 176.600 -0.068 0.000 1.013 251 K CA 0.446 56.674 56.287 -0.099 0.000 1.029 251 K CB -0.632 31.809 32.500 -0.098 0.000 0.902 251 K HN 0.957 nan 8.250 nan 0.000 0.481 252 G N 0.665 109.432 108.800 -0.055 0.000 2.159 252 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 252 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 252 G C 0.604 175.478 174.900 -0.043 0.000 0.977 252 G CA 0.774 45.847 45.100 -0.045 0.000 0.652 252 G HN 1.826 nan 8.290 nan 0.000 0.531 253 S N 0.513 116.193 115.700 -0.033 0.000 2.552 253 S HA 0.381 4.851 4.470 0.000 0.000 0.289 253 S C -0.112 174.465 174.600 -0.039 0.000 1.304 253 S CA 0.089 58.286 58.200 -0.006 0.000 1.063 253 S CB 0.964 64.189 63.200 0.042 0.000 0.848 253 S HN 0.131 nan 8.310 nan 0.000 0.499 254 P HA 0.122 nan 4.420 nan 0.000 0.233 254 P C 0.200 177.304 177.300 -0.328 0.000 1.167 254 P CA 0.597 63.538 63.100 -0.264 0.000 0.770 254 P CB 0.075 31.536 31.700 -0.398 0.000 0.837 255 W N 0.002 121.262 121.300 -0.066 0.000 2.658 255 W HA 0.172 4.832 4.660 0.001 0.000 0.263 255 W C 2.295 178.780 176.519 -0.057 0.000 1.274 255 W CA 0.184 57.485 57.345 -0.074 0.000 1.343 255 W CB -0.265 29.110 29.460 -0.142 0.000 1.106 255 W HN -0.105 nan 8.180 nan 0.000 0.615 256 K N 1.307 121.782 120.400 0.126 0.000 2.020 256 K HA -0.272 4.049 4.320 0.000 0.000 0.212 256 K C 2.384 179.019 176.600 0.058 0.000 1.050 256 K CA 1.540 57.873 56.287 0.076 0.000 0.929 256 K CB -0.296 32.224 32.500 0.034 0.000 0.714 256 K HN -0.094 nan 8.250 nan 0.000 0.443 257 R N 1.108 121.623 120.500 0.024 0.000 2.115 257 R HA -0.215 4.126 4.340 0.000 0.000 0.239 257 R C 2.119 178.434 176.300 0.025 0.000 1.133 257 R CA 2.370 58.476 56.100 0.010 0.000 0.935 257 R CB -0.573 29.715 30.300 -0.020 0.000 0.853 257 R HN 0.487 nan 8.270 nan 0.000 0.433 258 Q N -0.283 119.546 119.800 0.049 0.000 2.167 258 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 258 Q C 2.163 178.210 176.000 0.078 0.000 0.970 258 Q CA 1.064 56.911 55.803 0.073 0.000 0.855 258 Q CB -0.021 28.797 28.738 0.133 0.000 0.911 258 Q HN 0.342 nan 8.270 nan 0.000 0.438 259 I N 1.396 122.034 120.570 0.113 0.000 2.179 259 I HA -0.251 3.920 4.170 0.000 0.000 0.242 259 I C 1.639 177.763 176.117 0.012 0.000 1.088 259 I CA 1.431 62.782 61.300 0.084 0.000 1.357 259 I CB -0.993 37.067 38.000 0.100 0.000 1.051 259 I HN 0.211 nan 8.210 nan 0.000 0.409 260 D N 0.825 121.239 120.400 0.023 0.000 2.097 260 D HA -0.138 4.503 4.640 0.000 0.000 0.195 260 D C 2.457 178.730 176.300 -0.044 0.000 0.989 260 D CA 1.031 55.036 54.000 0.007 0.000 0.827 260 D CB -0.280 40.534 40.800 0.023 0.000 0.966 260 D HN 0.263 nan 8.370 nan 0.000 0.456 261 L N 0.615 121.810 121.223 -0.048 0.000 2.042 261 L HA -0.173 4.167 4.340 0.000 0.000 0.210 261 L C 2.546 179.312 176.870 -0.173 0.000 1.076 261 L CA 1.172 55.967 54.840 -0.075 0.000 0.749 261 L CB -0.459 41.573 42.059 -0.044 0.000 0.893 261 L HN -0.017 nan 8.230 nan 0.000 0.432 262 A N 0.281 122.955 122.820 -0.243 0.000 1.873 262 A HA -0.150 4.170 4.320 0.000 0.000 0.215 262 A C 2.253 179.230 177.584 -1.013 0.000 1.186 262 A CA 1.326 53.019 52.037 -0.573 0.000 0.616 262 A CB -0.694 18.044 19.000 -0.436 0.000 0.823 262 A HN 0.332 nan 8.150 nan 0.000 0.442 263 L N -0.624 120.261 121.223 -0.563 0.000 2.012 263 L HA -0.207 4.133 4.340 0.000 0.000 0.210 263 L C 2.585 179.361 176.870 -0.158 0.000 1.073 263 L CA 1.249 55.899 54.840 -0.317 0.000 0.748 263 L CB -0.632 41.422 42.059 -0.010 0.000 0.891 263 L HN 0.369 nan 8.230 nan 0.000 0.431 264 L N -0.827 120.328 121.223 -0.115 0.000 2.131 264 L HA -0.208 4.132 4.340 0.000 0.000 0.210 264 L C 2.808 179.654 176.870 -0.041 0.000 1.092 264 L CA 0.845 55.665 54.840 -0.034 0.000 0.759 264 L CB -0.526 41.518 42.059 -0.025 0.000 0.903 264 L HN 0.373 nan 8.230 nan 0.000 0.435 265 Q N 0.078 119.791 119.800 -0.144 0.000 2.050 265 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 265 Q C 2.247 178.294 176.000 0.078 0.000 0.980 265 Q CA 1.905 57.660 55.803 -0.081 0.000 0.840 265 Q CB -0.161 28.473 28.738 -0.174 0.000 0.898 265 Q HN 0.366 nan 8.270 nan 0.000 0.424 266 F N -0.144 119.832 119.950 0.042 0.000 2.134 266 F HA -0.155 4.372 4.527 0.000 0.000 0.299 266 F C 2.580 178.412 175.800 0.054 0.000 1.097 266 F CA 0.575 58.598 58.000 0.039 0.000 1.264 266 F CB -1.429 37.590 39.000 0.031 0.000 1.001 266 F HN -0.122 nan 8.300 nan 0.000 0.479 267 V N 0.374 120.438 119.914 0.249 0.000 2.255 267 V HA -0.252 3.868 4.120 0.000 0.000 0.247 267 V C 2.773 178.945 176.094 0.130 0.000 1.051 267 V CA 2.099 64.506 62.300 0.179 0.000 1.018 267 V CB -1.649 30.260 31.823 0.142 0.000 0.641 267 V HN 0.445 nan 8.190 nan 0.000 0.445 268 G N -0.345 108.517 108.800 0.103 0.000 2.450 268 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 268 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 268 G C 1.091 176.040 174.900 0.082 0.000 1.130 268 G CA 1.051 46.197 45.100 0.078 0.000 0.760 268 G HN 0.537 nan 8.290 nan 0.000 0.557 269 D N 0.005 120.468 120.400 0.106 0.000 2.340 269 D HA 0.195 4.835 4.640 0.000 0.000 0.220 269 D C 2.024 178.374 176.300 0.082 0.000 1.039 269 D CA 0.852 54.908 54.000 0.094 0.000 0.866 269 D CB -0.024 40.844 40.800 0.114 0.000 0.913 269 D HN 0.386 nan 8.370 nan 0.000 0.523 270 G N 1.223 110.079 108.800 0.092 0.000 2.179 270 G HA2 -0.361 3.600 3.960 0.000 0.000 0.260 270 G HA3 -0.361 3.600 3.960 0.000 0.000 0.260 270 G C 0.994 175.938 174.900 0.072 0.000 0.977 270 G CA 0.379 45.526 45.100 0.079 0.000 0.641 270 G HN 0.389 nan 8.290 nan 0.000 0.533 271 E N -0.469 119.774 120.200 0.072 0.000 2.204 271 E HA -0.083 4.267 4.350 0.000 0.000 0.195 271 E C 2.501 179.115 176.600 0.024 0.000 0.990 271 E CA 1.282 57.688 56.400 0.009 0.000 0.821 271 E CB -0.171 29.487 29.700 -0.069 0.000 0.750 271 E HN 0.542 nan 8.360 nan 0.000 0.477 272 M N 0.258 119.925 119.600 0.111 0.000 2.254 272 M HA -0.093 4.388 4.480 0.000 0.000 0.265 272 M C 2.121 178.545 176.300 0.206 0.000 1.066 272 M CA 1.159 56.567 55.300 0.180 0.000 1.123 272 M CB -0.658 32.101 32.600 0.265 0.000 1.388 272 M HN -0.014 nan 8.290 nan 0.000 0.425 273 E N 1.236 121.527 120.200 0.152 0.000 2.107 273 E HA -0.120 4.230 4.350 0.000 0.000 0.191 273 E C 2.089 178.762 176.600 0.122 0.000 0.982 273 E CA 2.102 58.587 56.400 0.141 0.000 0.809 273 E CB -0.105 29.655 29.700 0.100 0.000 0.756 273 E HN 0.521 nan 8.360 nan 0.000 0.459 274 E N 0.886 121.133 120.200 0.079 0.000 2.051 274 E HA -0.104 4.246 4.350 0.000 0.000 0.192 274 E C 2.183 178.821 176.600 0.064 0.000 0.991 274 E CA 1.450 57.877 56.400 0.045 0.000 0.799 274 E CB -1.037 28.666 29.700 0.005 0.000 0.748 274 E HN 0.369 nan 8.360 nan 0.000 0.449 275 L N 0.087 121.354 121.223 0.074 0.000 2.131 275 L HA -0.086 4.254 4.340 0.000 0.000 0.210 275 L C 3.208 180.317 176.870 0.398 0.000 1.092 275 L CA 1.718 56.634 54.840 0.127 0.000 0.759 275 L CB -0.691 41.225 42.059 -0.239 0.000 0.903 275 L HN 0.602 nan 8.230 nan 0.000 0.435 276 E N 0.403 120.855 120.200 0.419 0.000 2.051 276 E HA -0.246 4.104 4.350 0.000 0.000 0.192 276 E C 2.145 178.903 176.600 0.264 0.000 0.991 276 E CA 1.938 58.598 56.400 0.434 0.000 0.799 276 E CB -1.326 28.564 29.700 0.317 0.000 0.748 276 E HN 0.655 nan 8.360 nan 0.000 0.449 277 T N -1.106 113.546 114.554 0.163 0.000 2.951 277 T HA 0.012 4.362 4.350 0.000 0.000 0.268 277 T C 2.034 176.758 174.700 0.041 0.000 1.073 277 T CA 1.241 63.395 62.100 0.090 0.000 1.134 277 T CB -0.134 68.765 68.868 0.051 0.000 0.884 277 T HN 0.215 nan 8.240 nan 0.000 0.479 278 L N -1.139 120.088 121.223 0.008 0.000 2.095 278 L HA 0.311 4.652 4.340 0.000 0.000 0.204 278 L C 1.784 178.485 176.870 -0.281 0.000 1.080 278 L CA 1.358 56.078 54.840 -0.200 0.000 0.759 278 L CB -0.363 41.503 42.059 -0.322 0.000 0.914 278 L HN 0.376 nan 8.230 nan 0.000 0.439 279 W N -2.189 119.182 121.300 0.119 0.000 2.866 279 W HA 0.248 4.908 4.660 0.000 0.000 0.258 279 W C 1.932 178.502 176.519 0.084 0.000 1.183 279 W CA -0.104 57.300 57.345 0.100 0.000 1.451 279 W CB 0.203 29.745 29.460 0.137 0.000 0.959 279 W HN -0.122 nan 8.180 nan 0.000 0.622 280 L N -0.585 120.837 121.223 0.332 0.000 2.316 280 L HA 0.206 4.546 4.340 0.000 0.000 0.207 280 L C 0.762 177.780 176.870 0.247 0.000 1.070 280 L CA 0.607 55.600 54.840 0.256 0.000 0.820 280 L CB -1.117 41.038 42.059 0.159 0.000 0.992 280 L HN -0.364 nan 8.230 nan 0.000 0.466 281 T N 1.011 115.668 114.554 0.173 0.000 2.916 281 T HA 0.416 4.766 4.350 0.000 0.000 0.303 281 T C 0.339 175.090 174.700 0.084 0.000 1.025 281 T CA 0.030 62.198 62.100 0.113 0.000 1.142 281 T CB 1.418 70.336 68.868 0.083 0.000 0.947 281 T HN 0.347 nan 8.240 nan 0.000 0.544 282 G N -0.083 108.744 108.800 0.045 0.000 2.714 282 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 282 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 282 G C 1.159 176.059 174.900 -0.000 0.000 1.308 282 G CA -0.330 44.773 45.100 0.006 0.000 0.964 282 G HN 0.725 nan 8.290 nan 0.000 0.484 283 I N -0.598 119.965 120.570 -0.012 0.000 2.208 283 I HA -0.018 4.152 4.170 0.000 0.000 0.245 283 I C 1.935 178.047 176.117 -0.007 0.000 1.097 283 I CA 1.228 62.523 61.300 -0.009 0.000 1.363 283 I CB -1.590 36.402 38.000 -0.013 0.000 1.051 283 I HN 0.587 nan 8.210 nan 0.000 0.413 284 c N 0.000 118.592 118.600 -0.013 0.000 2.653 284 c HA 0.000 4.570 4.570 0.000 0.000 0.325 284 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 284 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 284 c HN 0.000 nan 8.230 nan 0.000 0.568