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 2a2s_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.105 177.300 -0.325 0.000 1.155 1 P CA 0.000 62.679 63.100 -0.702 0.000 0.800 1 P CB 0.000 31.138 31.700 -0.936 0.000 0.726 2 P HA 0.262 nan 4.420 nan 0.000 0.272 2 P C -1.133 175.967 177.300 -0.334 0.000 1.240 2 P CA 0.195 63.104 63.100 -0.319 0.000 0.791 2 P CB 0.361 31.973 31.700 -0.147 0.000 0.978 3 Y N -0.898 119.368 120.300 -0.057 0.000 2.387 3 Y HA 0.475 5.028 4.550 0.005 0.000 0.336 3 Y C 0.755 176.547 175.900 -0.179 0.000 1.067 3 Y CA -0.446 57.527 58.100 -0.210 0.000 1.114 3 Y CB 1.717 40.144 38.460 -0.055 0.000 1.208 3 Y HN 0.192 nan 8.280 nan 0.000 0.458 4 T N 2.559 116.961 114.554 -0.254 0.000 2.928 4 T HA 0.494 4.847 4.350 0.005 0.000 0.296 4 T C -1.143 173.456 174.700 -0.168 0.000 1.000 4 T CA -0.653 61.380 62.100 -0.112 0.000 0.989 4 T CB 1.238 70.041 68.868 -0.109 0.000 1.005 4 T HN 0.290 nan 8.240 nan 0.000 0.442 5 V N 3.949 123.929 119.914 0.110 0.000 2.370 5 V HA 0.439 4.563 4.120 0.005 0.000 0.283 5 V C -0.168 176.006 176.094 0.133 0.000 1.023 5 V CA -0.689 61.715 62.300 0.173 0.000 0.857 5 V CB 1.559 33.530 31.823 0.247 0.000 0.985 5 V HN 0.727 nan 8.190 nan 0.000 0.443 6 V N 6.450 126.417 119.914 0.088 0.000 2.347 6 V HA 0.590 4.713 4.120 0.005 0.000 0.280 6 V C -0.692 175.452 176.094 0.084 0.000 1.021 6 V CA -0.441 61.897 62.300 0.063 0.000 0.847 6 V CB 0.856 32.697 31.823 0.030 0.000 0.990 6 V HN 0.784 nan 8.190 nan 0.000 0.444 7 Y N 4.397 124.596 120.300 -0.170 0.000 2.750 7 Y HA 0.619 5.172 4.550 0.005 0.000 0.335 7 Y C -0.923 174.773 175.900 -0.341 0.000 1.252 7 Y CA -1.903 56.001 58.100 -0.326 0.000 1.064 7 Y CB 1.405 39.799 38.460 -0.109 0.000 1.321 7 Y HN 0.465 nan 8.280 nan 0.000 0.451 8 F N 3.769 123.316 119.950 -0.671 0.000 2.403 8 F HA 0.377 4.907 4.527 0.005 0.000 0.320 8 F C -1.684 173.938 175.800 -0.296 0.000 1.176 8 F CA -2.012 55.684 58.000 -0.507 0.000 1.206 8 F CB 0.019 38.617 39.000 -0.670 0.000 1.235 8 F HN 0.177 nan 8.300 nan 0.000 0.565 9 P HA 0.136 nan 4.420 nan 0.000 0.230 9 P C -0.946 176.384 177.300 0.049 0.000 1.791 9 P CA 0.296 63.433 63.100 0.062 0.000 1.020 9 P CB -0.151 31.581 31.700 0.053 0.000 1.977 10 V N -0.814 119.149 119.914 0.082 0.000 3.188 10 V HA 0.462 4.586 4.120 0.005 0.000 0.305 10 V C 1.203 177.446 176.094 0.248 0.000 1.232 10 V CA -1.170 61.194 62.300 0.106 0.000 1.043 10 V CB 2.408 34.273 31.823 0.071 0.000 1.068 10 V HN -0.021 nan 8.190 nan 0.000 0.439 11 R N 1.479 122.083 120.500 0.173 0.000 2.056 11 R HA 0.279 4.622 4.340 0.005 0.000 0.227 11 R C 1.788 178.263 176.300 0.291 0.000 1.149 11 R CA 1.357 57.572 56.100 0.191 0.000 0.937 11 R CB -0.880 29.446 30.300 0.044 0.000 0.835 11 R HN 1.445 nan 8.270 nan 0.000 0.430 12 G N 1.359 110.320 108.800 0.268 0.000 2.684 12 G HA2 -0.417 3.546 3.960 0.005 0.000 0.342 12 G HA3 -0.417 3.546 3.960 0.005 0.000 0.342 12 G C 0.613 175.634 174.900 0.201 0.000 1.316 12 G CA 1.041 46.328 45.100 0.311 0.000 0.994 12 G HN 0.410 nan 8.290 nan 0.000 0.541 13 R N -0.757 119.847 120.500 0.173 0.000 2.313 13 R HA 0.221 4.564 4.340 0.005 0.000 0.199 13 R C 1.804 177.959 176.300 -0.241 0.000 0.958 13 R CA 0.667 56.749 56.100 -0.029 0.000 1.047 13 R CB -0.319 29.981 30.300 -0.001 0.000 0.955 13 R HN 0.387 nan 8.270 nan 0.000 0.481 14 C N -1.021 118.087 119.300 -0.321 0.000 3.070 14 C HA 0.304 4.767 4.460 0.005 0.000 0.280 14 C C 2.411 177.343 174.990 -0.097 0.000 1.264 14 C CA -0.215 58.608 59.018 -0.327 0.000 1.690 14 C CB 0.117 27.573 27.740 -0.473 0.000 2.049 14 C HN 0.544 nan 8.230 nan 0.000 0.636 15 A N 1.425 124.265 122.820 0.034 0.000 1.873 15 A HA -0.064 4.259 4.320 0.005 0.000 0.218 15 A C 2.359 179.995 177.584 0.087 0.000 1.193 15 A CA 2.331 54.466 52.037 0.164 0.000 0.629 15 A CB -0.927 18.198 19.000 0.208 0.000 0.826 15 A HN 0.558 nan 8.150 nan 0.000 0.447 16 A N 0.117 122.943 122.820 0.010 0.000 1.877 16 A HA -0.002 4.321 4.320 0.005 0.000 0.216 16 A C 2.140 179.616 177.584 -0.181 0.000 1.186 16 A CA 1.809 53.834 52.037 -0.020 0.000 0.620 16 A CB -0.855 18.149 19.000 0.006 0.000 0.822 16 A HN 1.106 nan 8.150 nan 0.000 0.443 17 L N -1.926 119.134 121.223 -0.271 0.000 2.201 17 L HA 0.029 4.372 4.340 0.005 0.000 0.212 17 L C 2.131 178.633 176.870 -0.613 0.000 1.105 17 L CA 1.914 56.480 54.840 -0.457 0.000 0.775 17 L CB -0.646 41.109 42.059 -0.507 0.000 0.913 17 L HN 0.176 nan 8.230 nan 0.000 0.440 18 R N -0.307 119.892 120.500 -0.501 0.000 2.073 18 R HA 0.059 4.402 4.340 0.005 0.000 0.229 18 R C 2.303 178.097 176.300 -0.844 0.000 1.120 18 R CA 1.834 57.519 56.100 -0.692 0.000 0.967 18 R CB -0.426 29.786 30.300 -0.147 0.000 0.862 18 R HN 0.402 nan 8.270 nan 0.000 0.436 19 M N 0.449 119.746 119.600 -0.504 0.000 2.159 19 M HA -0.175 4.308 4.480 0.005 0.000 0.263 19 M C 2.361 178.254 176.300 -0.677 0.000 1.063 19 M CA 1.456 56.502 55.300 -0.424 0.000 1.110 19 M CB -0.310 32.277 32.600 -0.022 0.000 1.374 19 M HN 0.243 nan 8.290 nan 0.000 0.411 20 L N 0.652 121.279 121.223 -0.993 0.000 1.994 20 L HA -0.230 4.113 4.340 0.005 0.000 0.208 20 L C 2.250 178.620 176.870 -0.833 0.000 1.071 20 L CA 1.435 55.397 54.840 -1.463 0.000 0.745 20 L CB -0.204 41.171 42.059 -1.141 0.000 0.892 20 L HN 0.257 nan 8.230 nan 0.000 0.431 21 L N -0.326 120.435 121.223 -0.771 0.000 2.046 21 L HA -0.204 4.139 4.340 0.005 0.000 0.208 21 L C 2.833 179.517 176.870 -0.309 0.000 1.077 21 L CA 1.188 55.668 54.840 -0.601 0.000 0.747 21 L CB -0.837 40.612 42.059 -1.016 0.000 0.896 21 L HN 0.375 nan 8.230 nan 0.000 0.432 22 A N -0.047 122.545 122.820 -0.380 0.000 1.858 22 A HA -0.291 4.033 4.320 0.005 0.000 0.216 22 A C 1.993 179.535 177.584 -0.069 0.000 1.190 22 A CA 2.130 54.104 52.037 -0.105 0.000 0.617 22 A CB -0.741 18.038 19.000 -0.367 0.000 0.827 22 A HN 0.417 nan 8.150 nan 0.000 0.443 23 D N -0.963 119.355 120.400 -0.137 0.000 2.178 23 D HA -0.121 4.522 4.640 0.005 0.000 0.201 23 D C 1.704 178.004 176.300 -0.000 0.000 0.980 23 D CA 1.043 55.037 54.000 -0.009 0.000 0.842 23 D CB -0.006 40.861 40.800 0.113 0.000 0.948 23 D HN 0.328 nan 8.370 nan 0.000 0.472 24 Q N -0.585 119.173 119.800 -0.069 0.000 2.365 24 Q HA 0.195 4.538 4.340 0.005 0.000 0.203 24 Q C 1.198 177.206 176.000 0.013 0.000 0.929 24 Q CA 0.626 56.412 55.803 -0.028 0.000 0.948 24 Q CB 0.470 29.161 28.738 -0.079 0.000 1.043 24 Q HN 0.381 nan 8.270 nan 0.000 0.505 25 G N 1.606 110.426 108.800 0.033 0.000 2.249 25 G HA2 -0.239 3.724 3.960 0.005 0.000 0.273 25 G HA3 -0.239 3.724 3.960 0.005 0.000 0.273 25 G C 0.024 174.985 174.900 0.102 0.000 1.036 25 G CA 0.166 45.306 45.100 0.067 0.000 0.824 25 G HN 0.202 nan 8.290 nan 0.000 0.504 26 Q N -0.086 119.797 119.800 0.138 0.000 2.227 26 Q HA 0.623 4.966 4.340 0.005 0.000 0.245 26 Q C 0.148 176.366 176.000 0.364 0.000 0.926 26 Q CA -0.211 55.732 55.803 0.233 0.000 0.895 26 Q CB 1.729 30.616 28.738 0.248 0.000 1.230 26 Q HN 0.257 nan 8.270 nan 0.000 0.450 27 S N 1.520 117.420 115.700 0.334 0.000 2.565 27 S HA 0.736 5.210 4.470 0.005 0.000 0.290 27 S C -0.823 174.066 174.600 0.481 0.000 1.150 27 S CA -0.733 57.641 58.200 0.290 0.000 1.058 27 S CB 0.703 63.963 63.200 0.101 0.000 1.032 27 S HN 0.584 nan 8.310 nan 0.000 0.510 28 W N 1.363 122.713 121.300 0.084 0.000 3.146 28 W HA 0.669 5.332 4.660 0.005 0.000 0.319 28 W C -1.870 174.677 176.519 0.046 0.000 1.258 28 W CA -0.915 56.486 57.345 0.094 0.000 1.189 28 W CB 0.662 30.201 29.460 0.133 0.000 1.412 28 W HN 0.184 nan 8.180 nan 0.000 0.567 29 K N 2.158 122.649 120.400 0.152 0.000 2.164 29 K HA 0.355 4.679 4.320 0.005 0.000 0.258 29 K C -0.678 176.008 176.600 0.143 0.000 0.951 29 K CA -0.847 55.449 56.287 0.016 0.000 0.844 29 K CB 1.781 34.292 32.500 0.018 0.000 1.099 29 K HN 0.502 nan 8.250 nan 0.000 0.435 30 E N 1.772 122.013 120.200 0.069 0.000 2.134 30 E HA 0.113 4.466 4.350 0.005 0.000 0.278 30 E C -0.749 175.910 176.600 0.098 0.000 0.959 30 E CA -0.588 55.907 56.400 0.158 0.000 0.783 30 E CB 1.693 31.486 29.700 0.154 0.000 1.095 30 E HN 0.333 nan 8.360 nan 0.000 0.399 31 E N 2.698 122.959 120.200 0.102 0.000 2.028 31 E HA 0.180 4.534 4.350 0.005 0.000 0.266 31 E C -1.099 175.541 176.600 0.066 0.000 0.962 31 E CA -0.597 55.842 56.400 0.065 0.000 0.784 31 E CB 0.551 30.280 29.700 0.048 0.000 1.114 31 E HN 0.106 nan 8.360 nan 0.000 0.414 32 V N 4.978 124.931 119.914 0.064 0.000 2.470 32 V HA 0.155 4.278 4.120 0.005 0.000 0.276 32 V C -0.018 176.101 176.094 0.042 0.000 1.040 32 V CA -0.501 61.834 62.300 0.057 0.000 1.008 32 V CB 1.158 33.020 31.823 0.065 0.000 0.990 32 V HN 0.414 nan 8.190 nan 0.000 0.477 33 V N 5.283 125.198 119.914 0.002 0.000 2.328 33 V HA 0.327 4.450 4.120 0.005 0.000 0.278 33 V C 0.638 176.820 176.094 0.145 0.000 1.021 33 V CA -0.514 61.810 62.300 0.039 0.000 0.838 33 V CB 1.630 33.409 31.823 -0.074 0.000 0.999 33 V HN 1.033 nan 8.190 nan 0.000 0.447 34 T N 1.902 116.557 114.554 0.168 0.000 2.868 34 T HA 0.282 4.636 4.350 0.005 0.000 0.292 34 T C 1.309 176.166 174.700 0.261 0.000 1.028 34 T CA -0.455 61.752 62.100 0.179 0.000 1.059 34 T CB 1.508 70.445 68.868 0.116 0.000 0.991 34 T HN 0.182 nan 8.240 nan 0.000 0.531 35 V N 1.203 121.226 119.914 0.181 0.000 2.392 35 V HA -0.140 3.984 4.120 0.005 0.000 0.249 35 V C 2.800 179.017 176.094 0.206 0.000 1.059 35 V CA 2.220 64.619 62.300 0.164 0.000 1.051 35 V CB -1.088 30.748 31.823 0.021 0.000 0.658 35 V HN 1.056 nan 8.190 nan 0.000 0.455 36 E N 0.087 120.373 120.200 0.143 0.000 2.077 36 E HA -0.213 4.140 4.350 0.005 0.000 0.193 36 E C 2.258 178.940 176.600 0.136 0.000 0.989 36 E CA 1.828 58.295 56.400 0.113 0.000 0.800 36 E CB -0.089 29.657 29.700 0.076 0.000 0.746 36 E HN 0.619 nan 8.360 nan 0.000 0.452 37 T N 0.586 115.242 114.554 0.170 0.000 2.821 37 T HA -0.164 4.190 4.350 0.005 0.000 0.267 37 T C 1.196 176.035 174.700 0.231 0.000 1.046 37 T CA 0.985 63.186 62.100 0.168 0.000 1.139 37 T CB -0.368 68.602 68.868 0.169 0.000 0.871 37 T HN 0.431 nan 8.240 nan 0.000 0.454 38 W N 1.889 123.264 121.300 0.124 0.000 2.381 38 W HA -0.109 4.553 4.660 0.003 0.000 0.301 38 W C 1.823 178.400 176.519 0.097 0.000 1.205 38 W CA 0.918 58.360 57.345 0.162 0.000 1.285 38 W CB -0.128 29.528 29.460 0.326 0.000 1.133 38 W HN 0.348 nan 8.180 nan 0.000 0.521 39 Q N -0.004 119.887 119.800 0.152 0.000 2.364 39 Q HA -0.205 4.138 4.340 0.005 0.000 0.207 39 Q C 1.995 177.964 176.000 -0.051 0.000 0.970 39 Q CA 0.926 56.738 55.803 0.016 0.000 0.888 39 Q CB -0.308 28.470 28.738 0.066 0.000 0.951 39 Q HN 0.258 nan 8.270 nan 0.000 0.469 40 E N 0.025 120.206 120.200 -0.031 0.000 2.153 40 E HA -0.177 4.176 4.350 0.005 0.000 0.194 40 E C 1.366 177.904 176.600 -0.103 0.000 0.988 40 E CA 1.395 57.769 56.400 -0.043 0.000 0.811 40 E CB 0.070 29.765 29.700 -0.009 0.000 0.746 40 E HN 0.476 nan 8.360 nan 0.000 0.466 41 G N -0.437 108.242 108.800 -0.201 0.000 2.317 41 G HA2 -0.322 3.641 3.960 0.005 0.000 0.227 41 G HA3 -0.322 3.641 3.960 0.005 0.000 0.227 41 G C 1.463 176.223 174.900 -0.234 0.000 1.042 41 G CA 0.777 45.723 45.100 -0.256 0.000 0.623 41 G HN 0.339 nan 8.290 nan 0.000 0.509 42 S N 0.260 115.872 115.700 -0.146 0.000 2.351 42 S HA -0.084 4.389 4.470 0.005 0.000 0.220 42 S C 2.238 176.777 174.600 -0.102 0.000 1.035 42 S CA 1.866 60.007 58.200 -0.098 0.000 1.031 42 S CB -0.333 62.840 63.200 -0.046 0.000 0.928 42 S HN 0.758 nan 8.310 nan 0.000 0.433 43 L N 2.235 123.408 121.223 -0.084 0.000 1.989 43 L HA -0.102 4.241 4.340 0.005 0.000 0.211 43 L C 2.226 179.044 176.870 -0.088 0.000 1.071 43 L CA 2.026 56.865 54.840 -0.003 0.000 0.749 43 L CB -0.718 41.434 42.059 0.155 0.000 0.890 43 L HN 0.222 nan 8.230 nan 0.000 0.431 44 K N -0.663 119.439 120.400 -0.497 0.000 2.044 44 K HA -0.228 4.095 4.320 0.005 0.000 0.210 44 K C 1.938 178.404 176.600 -0.223 0.000 1.049 44 K CA 1.691 57.592 56.287 -0.644 0.000 0.927 44 K CB -0.355 31.407 32.500 -1.229 0.000 0.713 44 K HN 0.456 nan 8.250 nan 0.000 0.443 45 A N 0.685 123.382 122.820 -0.205 0.000 2.019 45 A HA -0.136 4.187 4.320 0.005 0.000 0.219 45 A C 2.027 179.563 177.584 -0.080 0.000 1.164 45 A CA 2.018 53.983 52.037 -0.120 0.000 0.644 45 A CB -0.575 18.361 19.000 -0.107 0.000 0.805 45 A HN 0.589 nan 8.150 nan 0.000 0.449 46 S N -1.881 113.787 115.700 -0.053 0.000 2.527 46 S HA 0.047 4.520 4.470 0.005 0.000 0.222 46 S C 0.617 175.205 174.600 -0.020 0.000 0.985 46 S CA 0.144 58.335 58.200 -0.016 0.000 0.921 46 S CB -1.009 62.208 63.200 0.028 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.485 121.760 119.300 -0.043 0.000 2.527 47 C HA 0.395 4.858 4.460 0.005 0.000 0.396 47 C C 1.867 176.540 174.990 -0.529 0.000 1.289 47 C CA -0.757 58.119 59.018 -0.238 0.000 2.047 47 C CB 0.186 27.956 27.740 0.051 0.000 2.568 47 C HN 0.629 nan 8.230 nan 0.000 0.573 48 L N 3.429 123.969 121.223 -1.138 0.000 1.997 48 L HA -0.187 4.157 4.340 0.005 0.000 0.216 48 L C 1.277 177.734 176.870 -0.689 0.000 1.074 48 L CA 2.367 56.669 54.840 -0.898 0.000 0.763 48 L CB -0.557 40.828 42.059 -1.123 0.000 0.890 48 L HN 0.795 nan 8.230 nan 0.000 0.434 49 Y N -0.333 119.796 120.300 -0.286 0.000 2.658 49 Y HA 0.481 5.032 4.550 0.003 0.000 0.276 49 Y C 1.586 177.476 175.900 -0.015 0.000 1.167 49 Y CA -0.311 57.731 58.100 -0.096 0.000 1.230 49 Y CB -0.236 38.202 38.460 -0.036 0.000 1.144 49 Y HN 0.256 nan 8.280 nan 0.000 0.529 50 G N 0.604 109.443 108.800 0.065 0.000 2.225 50 G HA2 -0.261 3.703 3.960 0.005 0.000 0.267 50 G HA3 -0.261 3.703 3.960 0.005 0.000 0.267 50 G C -0.008 175.134 174.900 0.404 0.000 1.024 50 G CA 0.352 45.550 45.100 0.163 0.000 0.784 50 G HN 0.428 nan 8.290 nan 0.000 0.507 51 Q N -1.623 118.414 119.800 0.395 0.000 2.553 51 Q HA 0.759 5.102 4.340 0.005 0.000 0.293 51 Q C -0.278 175.921 176.000 0.333 0.000 1.038 51 Q CA -1.008 55.044 55.803 0.416 0.000 0.777 51 Q CB 1.894 30.804 28.738 0.288 0.000 1.487 51 Q HN 0.220 nan 8.270 nan 0.000 0.426 52 L N 1.461 122.770 121.223 0.144 0.000 2.313 52 L HA 0.628 4.971 4.340 0.005 0.000 0.268 52 L C -2.135 174.880 176.870 0.242 0.000 1.010 52 L CA -2.065 52.841 54.840 0.109 0.000 0.814 52 L CB 1.453 43.320 42.059 -0.320 0.000 1.304 52 L HN 0.443 nan 8.230 nan 0.000 0.441 53 P HA 0.130 nan 4.420 nan 0.000 0.274 53 P C -1.496 175.865 177.300 0.102 0.000 1.231 53 P CA -0.389 62.749 63.100 0.063 0.000 0.790 53 P CB 1.313 32.879 31.700 -0.223 0.000 0.951 54 K N 1.618 122.048 120.400 0.049 0.000 2.259 54 K HA 0.535 4.858 4.320 0.005 0.000 0.252 54 K C -1.831 174.746 176.600 -0.039 0.000 0.936 54 K CA -0.712 55.499 56.287 -0.126 0.000 0.810 54 K CB 1.104 33.567 32.500 -0.060 0.000 1.143 54 K HN 0.358 nan 8.250 nan 0.000 0.427 55 F N 2.237 122.000 119.950 -0.312 0.000 2.565 55 F HA 0.332 4.861 4.527 0.005 0.000 0.313 55 F C -1.244 174.457 175.800 -0.165 0.000 1.091 55 F CA -0.485 57.398 58.000 -0.194 0.000 0.915 55 F CB 2.324 41.208 39.000 -0.193 0.000 1.208 55 F HN 0.517 nan 8.300 nan 0.000 0.453 56 Q N 3.855 123.266 119.800 -0.648 0.000 2.330 56 Q HA 0.317 4.660 4.340 0.005 0.000 0.269 56 Q C -1.909 173.812 176.000 -0.464 0.000 1.022 56 Q CA -0.418 55.139 55.803 -0.410 0.000 0.796 56 Q CB 1.469 30.053 28.738 -0.257 0.000 1.271 56 Q HN 0.535 nan 8.270 nan 0.000 0.450 57 D N 3.546 123.856 120.400 -0.150 0.000 2.408 57 D HA 0.471 5.114 4.640 0.005 0.000 0.261 57 D C 0.556 176.851 176.300 -0.008 0.000 1.190 57 D CA 0.808 54.841 54.000 0.056 0.000 0.910 57 D CB 0.352 41.381 40.800 0.382 0.000 1.097 57 D HN 0.719 nan 8.370 nan 0.000 0.522 58 G N 4.458 113.210 108.800 -0.079 0.000 2.565 58 G HA2 -0.322 3.641 3.960 0.005 0.000 0.295 58 G HA3 -0.322 3.641 3.960 0.005 0.000 0.295 58 G C 0.658 175.526 174.900 -0.053 0.000 1.165 58 G CA 0.367 45.427 45.100 -0.067 0.000 0.977 58 G HN 0.522 nan 8.290 nan 0.000 0.546 59 D N 0.624 121.004 120.400 -0.033 0.000 2.339 59 D HA 0.194 4.837 4.640 0.005 0.000 0.217 59 D C 0.800 177.082 176.300 -0.030 0.000 1.050 59 D CA 0.154 54.136 54.000 -0.030 0.000 0.856 59 D CB 0.352 41.141 40.800 -0.019 0.000 0.922 59 D HN 0.228 nan 8.370 nan 0.000 0.518 60 L N 1.239 122.443 121.223 -0.031 0.000 2.276 60 L HA 0.263 4.606 4.340 0.005 0.000 0.286 60 L C -0.410 176.418 176.870 -0.069 0.000 1.061 60 L CA 0.179 54.992 54.840 -0.044 0.000 0.807 60 L CB 1.588 43.617 42.059 -0.050 0.000 1.177 60 L HN -0.316 nan 8.230 nan 0.000 0.429 61 T N 6.625 121.134 114.554 -0.075 0.000 2.770 61 T HA 0.621 4.975 4.350 0.005 0.000 0.283 61 T C -0.325 174.283 174.700 -0.153 0.000 0.988 61 T CA -0.322 61.703 62.100 -0.125 0.000 0.957 61 T CB 0.713 69.521 68.868 -0.100 0.000 0.930 61 T HN 0.443 nan 8.240 nan 0.000 0.443 62 L N 2.829 123.923 121.223 -0.214 0.000 2.323 62 L HA 0.711 5.054 4.340 0.005 0.000 0.265 62 L C -1.199 175.428 176.870 -0.405 0.000 1.012 62 L CA -1.191 53.542 54.840 -0.178 0.000 0.820 62 L CB 1.777 43.790 42.059 -0.077 0.000 1.334 62 L HN 0.596 nan 8.230 nan 0.000 0.427 63 Y N -0.511 119.827 120.300 0.063 0.000 2.634 63 Y HA 0.513 5.068 4.550 0.008 0.000 0.340 63 Y C -0.779 175.180 175.900 0.099 0.000 1.058 63 Y CA -0.792 57.368 58.100 0.100 0.000 1.081 63 Y CB 1.668 40.209 38.460 0.135 0.000 1.295 63 Y HN 0.426 nan 8.280 nan 0.000 0.487 64 Q N 0.145 120.102 119.800 0.261 0.000 2.554 64 Q HA -0.126 4.217 4.340 0.005 0.000 0.224 64 Q C 0.849 176.844 176.000 -0.008 0.000 1.291 64 Q CA 0.563 56.441 55.803 0.125 0.000 0.526 64 Q CB -0.910 27.906 28.738 0.129 0.000 0.663 64 Q HN 1.004 nan 8.270 nan 0.000 0.319 65 S N 1.610 117.285 115.700 -0.042 0.000 2.374 65 S HA -0.258 4.215 4.470 0.005 0.000 0.227 65 S C 1.110 175.617 174.600 -0.156 0.000 1.037 65 S CA 1.992 60.115 58.200 -0.128 0.000 1.024 65 S CB -0.121 63.015 63.200 -0.107 0.000 0.861 65 S HN 0.669 nan 8.310 nan 0.000 0.456 66 N N 0.678 119.318 118.700 -0.100 0.000 2.409 66 N HA 0.056 4.799 4.740 0.005 0.000 0.179 66 N C 1.540 176.938 175.510 -0.185 0.000 1.032 66 N CA 1.199 54.175 53.050 -0.123 0.000 0.898 66 N CB -0.262 38.199 38.487 -0.043 0.000 0.971 66 N HN 0.398 nan 8.380 nan 0.000 0.441 67 T N 0.802 115.279 114.554 -0.128 0.000 2.812 67 T HA 0.042 4.395 4.350 0.005 0.000 0.264 67 T C 1.852 176.436 174.700 -0.194 0.000 1.042 67 T CA 0.685 62.716 62.100 -0.114 0.000 1.140 67 T CB -0.084 68.767 68.868 -0.028 0.000 0.870 67 T HN 0.163 nan 8.240 nan 0.000 0.445 68 I N 0.754 121.159 120.570 -0.274 0.000 2.179 68 I HA -0.129 4.044 4.170 0.005 0.000 0.242 68 I C 2.237 178.057 176.117 -0.495 0.000 1.088 68 I CA 1.156 62.176 61.300 -0.467 0.000 1.357 68 I CB -0.403 37.184 38.000 -0.689 0.000 1.051 68 I HN 0.186 nan 8.210 nan 0.000 0.409 69 L N 0.196 121.138 121.223 -0.469 0.000 2.017 69 L HA -0.209 4.134 4.340 0.005 0.000 0.208 69 L C 2.804 179.171 176.870 -0.838 0.000 1.073 69 L CA 1.508 56.027 54.840 -0.535 0.000 0.745 69 L CB -0.547 41.283 42.059 -0.383 0.000 0.894 69 L HN 0.168 nan 8.230 nan 0.000 0.432 70 R N -1.298 118.666 120.500 -0.894 0.000 2.115 70 R HA -0.193 4.150 4.340 0.005 0.000 0.230 70 R C 2.282 178.394 176.300 -0.313 0.000 1.111 70 R CA 1.357 56.923 56.100 -0.890 0.000 0.976 70 R CB -0.464 29.566 30.300 -0.450 0.000 0.870 70 R HN 0.407 nan 8.270 nan 0.000 0.445 71 H N 1.004 119.895 119.070 -0.299 0.000 2.326 71 H HA -0.017 4.543 4.556 0.006 0.000 0.301 71 H C 1.888 177.132 175.328 -0.140 0.000 1.081 71 H CA 1.513 57.469 56.048 -0.154 0.000 1.334 71 H CB -0.187 29.491 29.762 -0.140 0.000 1.385 71 H HN 0.034 nan 8.280 nan 0.000 0.504 72 L N -0.524 120.479 121.223 -0.366 0.000 2.093 72 L HA -0.052 4.291 4.340 0.005 0.000 0.208 72 L C 2.799 179.532 176.870 -0.230 0.000 1.085 72 L CA 1.073 55.688 54.840 -0.374 0.000 0.755 72 L CB -0.699 41.103 42.059 -0.429 0.000 0.904 72 L HN 0.508 nan 8.230 nan 0.000 0.435 73 G N -0.408 108.273 108.800 -0.197 0.000 2.408 73 G HA2 -0.263 3.701 3.960 0.005 0.000 0.217 73 G HA3 -0.263 3.701 3.960 0.005 0.000 0.217 73 G C 1.761 176.760 174.900 0.164 0.000 1.150 73 G CA 0.545 45.661 45.100 0.027 0.000 0.776 73 G HN 0.239 nan 8.290 nan 0.000 0.542 74 R N 0.199 120.785 120.500 0.143 0.000 2.066 74 R HA -0.076 4.267 4.340 0.005 0.000 0.232 74 R C 2.913 179.214 176.300 0.002 0.000 1.131 74 R CA 2.005 58.185 56.100 0.135 0.000 0.955 74 R CB -0.446 29.906 30.300 0.085 0.000 0.851 74 R HN 0.471 nan 8.270 nan 0.000 0.432 75 T N -1.743 112.739 114.554 -0.121 0.000 2.985 75 T HA 0.026 4.380 4.350 0.005 0.000 0.266 75 T C 1.682 176.354 174.700 -0.046 0.000 1.076 75 T CA 0.655 62.687 62.100 -0.112 0.000 1.135 75 T CB 0.040 68.770 68.868 -0.230 0.000 0.890 75 T HN 0.198 nan 8.240 nan 0.000 0.480 76 L N 0.539 121.737 121.223 -0.042 0.000 2.640 76 L HA 0.434 4.777 4.340 0.005 0.000 0.230 76 L C 1.587 178.464 176.870 0.012 0.000 1.123 76 L CA 0.130 54.963 54.840 -0.011 0.000 0.900 76 L CB -0.228 41.812 42.059 -0.031 0.000 1.146 76 L HN 0.541 nan 8.230 nan 0.000 0.484 77 G N 1.583 110.404 108.800 0.035 0.000 2.256 77 G HA2 -0.260 3.703 3.960 0.005 0.000 0.272 77 G HA3 -0.260 3.703 3.960 0.005 0.000 0.272 77 G C 0.070 175.006 174.900 0.060 0.000 1.076 77 G CA -0.058 45.074 45.100 0.052 0.000 0.882 77 G HN 0.329 nan 8.290 nan 0.000 0.497 78 L N -0.873 120.412 121.223 0.103 0.000 2.999 78 L HA 0.447 4.790 4.340 0.005 0.000 0.263 78 L C 0.231 177.197 176.870 0.160 0.000 1.320 78 L CA -0.659 54.230 54.840 0.083 0.000 0.913 78 L CB 0.338 42.454 42.059 0.095 0.000 1.296 78 L HN 0.180 nan 8.230 nan 0.000 0.546 79 Y N 0.965 121.301 120.300 0.061 0.000 2.712 79 Y HA 0.511 5.064 4.550 0.005 0.000 0.250 79 Y C 0.860 176.769 175.900 0.016 0.000 1.101 79 Y CA -0.438 57.718 58.100 0.092 0.000 1.118 79 Y CB 0.866 39.422 38.460 0.160 0.000 1.203 79 Y HN 0.370 nan 8.280 nan 0.000 0.587 80 G N 1.410 110.296 108.800 0.143 0.000 2.795 80 G HA2 -0.282 3.681 3.960 0.005 0.000 0.664 80 G HA3 -0.282 3.681 3.960 0.005 0.000 0.664 80 G C 0.683 175.619 174.900 0.061 0.000 1.381 80 G CA -0.121 45.029 45.100 0.082 0.000 0.853 80 G HN 0.440 nan 8.290 nan 0.000 0.545 81 K N -0.400 120.022 120.400 0.036 0.000 2.361 81 K HA 0.268 4.592 4.320 0.005 0.000 0.196 81 K C 0.520 177.129 176.600 0.015 0.000 1.039 81 K CA 1.548 57.849 56.287 0.023 0.000 1.001 81 K CB 0.199 32.711 32.500 0.020 0.000 0.795 81 K HN 0.859 nan 8.250 nan 0.000 0.495 82 D N -1.078 119.330 120.400 0.014 0.000 2.768 82 D HA 0.008 4.652 4.640 0.005 0.000 0.327 82 D C 0.341 176.637 176.300 -0.007 0.000 1.302 82 D CA -0.789 53.211 54.000 -0.001 0.000 0.897 82 D CB 0.571 41.371 40.800 0.001 0.000 1.420 82 D HN -0.126 nan 8.370 nan 0.000 0.494 83 Q N -0.772 119.017 119.800 -0.018 0.000 2.096 83 Q HA -0.235 4.109 4.340 0.005 0.000 0.204 83 Q C 1.843 177.842 176.000 -0.001 0.000 0.982 83 Q CA 1.891 57.679 55.803 -0.024 0.000 0.850 83 Q CB -0.043 28.681 28.738 -0.024 0.000 0.901 83 Q HN 0.598 nan 8.270 nan 0.000 0.422 84 Q N 0.873 120.676 119.800 0.005 0.000 2.050 84 Q HA -0.218 4.125 4.340 0.005 0.000 0.202 84 Q C 1.695 177.709 176.000 0.023 0.000 0.980 84 Q CA 1.438 57.248 55.803 0.012 0.000 0.840 84 Q CB 0.119 28.861 28.738 0.008 0.000 0.898 84 Q HN 0.380 nan 8.270 nan 0.000 0.424 85 E N -0.209 120.007 120.200 0.027 0.000 2.150 85 E HA -0.166 4.187 4.350 0.005 0.000 0.193 85 E C 1.919 178.565 176.600 0.077 0.000 0.985 85 E CA 0.712 57.135 56.400 0.039 0.000 0.814 85 E CB -0.091 29.631 29.700 0.037 0.000 0.752 85 E HN 0.492 nan 8.360 nan 0.000 0.466 86 A N 1.605 124.482 122.820 0.096 0.000 1.933 86 A HA -0.137 4.187 4.320 0.005 0.000 0.218 86 A C 2.392 180.102 177.584 0.210 0.000 1.175 86 A CA 1.704 53.860 52.037 0.197 0.000 0.628 86 A CB -0.510 18.479 19.000 -0.019 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 A N -0.265 122.617 122.820 0.103 0.000 1.898 87 A HA 0.002 4.325 4.320 0.005 0.000 0.216 87 A C 2.142 179.770 177.584 0.074 0.000 1.181 87 A CA 1.407 53.498 52.037 0.089 0.000 0.620 87 A CB -0.551 18.477 19.000 0.047 0.000 0.819 87 A HN 0.475 nan 8.150 nan 0.000 0.442 88 L N -0.605 120.648 121.223 0.049 0.000 2.093 88 L HA -0.137 4.206 4.340 0.005 0.000 0.208 88 L C 2.489 179.357 176.870 -0.002 0.000 1.085 88 L CA 0.866 55.716 54.840 0.018 0.000 0.755 88 L CB -0.626 41.437 42.059 0.005 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.124 119.787 119.914 -0.005 0.000 2.343 89 V HA -0.294 3.829 4.120 0.005 0.000 0.247 89 V C 2.154 178.171 176.094 -0.127 0.000 1.051 89 V CA 1.905 64.117 62.300 -0.147 0.000 1.036 89 V CB -0.466 31.227 31.823 -0.217 0.000 0.654 89 V HN 0.430 nan 8.190 nan 0.000 0.451 90 D N -0.693 119.752 120.400 0.076 0.000 2.117 90 D HA -0.199 4.444 4.640 0.005 0.000 0.197 90 D C 2.055 178.404 176.300 0.082 0.000 0.987 90 D CA 1.508 55.599 54.000 0.150 0.000 0.829 90 D CB -0.241 40.692 40.800 0.223 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.325 119.956 119.600 0.053 0.000 2.108 91 M HA -0.173 4.311 4.480 0.005 0.000 0.261 91 M C 1.904 178.227 176.300 0.039 0.000 1.066 91 M CA 1.194 56.514 55.300 0.034 0.000 1.107 91 M CB 0.134 32.741 32.600 0.012 0.000 1.356 91 M HN -0.145 nan 8.290 nan 0.000 0.406 92 V N 0.699 120.629 119.914 0.027 0.000 2.307 92 V HA -0.284 3.840 4.120 0.005 0.000 0.245 92 V C 2.225 178.375 176.094 0.094 0.000 1.045 92 V CA 2.143 64.493 62.300 0.083 0.000 1.024 92 V CB -1.154 30.677 31.823 0.013 0.000 0.651 92 V HN 0.615 nan 8.190 nan 0.000 0.449 93 N N 0.128 118.837 118.700 0.015 0.000 2.166 93 N HA -0.210 4.533 4.740 0.005 0.000 0.186 93 N C 1.479 177.053 175.510 0.106 0.000 1.019 93 N CA 1.717 54.804 53.050 0.062 0.000 0.856 93 N CB -0.059 38.523 38.487 0.159 0.000 0.993 93 N HN 0.458 nan 8.380 nan 0.000 0.426 94 D N -0.254 120.209 120.400 0.104 0.000 2.178 94 D HA -0.062 4.582 4.640 0.005 0.000 0.202 94 D C 1.777 178.139 176.300 0.105 0.000 0.974 94 D CA 0.842 54.899 54.000 0.094 0.000 0.841 94 D CB -0.631 40.215 40.800 0.076 0.000 0.953 94 D HN 0.396 nan 8.370 nan 0.000 0.478 95 G N 0.541 109.420 108.800 0.133 0.000 2.408 95 G HA2 -0.163 3.800 3.960 0.005 0.000 0.217 95 G HA3 -0.163 3.800 3.960 0.005 0.000 0.217 95 G C 1.847 176.929 174.900 0.305 0.000 1.150 95 G CA 0.460 45.669 45.100 0.181 0.000 0.776 95 G HN 0.217 nan 8.290 nan 0.000 0.542 96 V N 0.930 120.999 119.914 0.258 0.000 2.343 96 V HA -0.157 3.966 4.120 0.005 0.000 0.247 96 V C 2.675 178.833 176.094 0.107 0.000 1.051 96 V CA 2.305 64.666 62.300 0.101 0.000 1.036 96 V CB -0.255 31.543 31.823 -0.042 0.000 0.654 96 V HN 0.497 nan 8.190 nan 0.000 0.451 97 E N 0.696 120.960 120.200 0.106 0.000 2.077 97 E HA -0.240 4.113 4.350 0.005 0.000 0.193 97 E C 1.756 178.427 176.600 0.118 0.000 0.989 97 E CA 1.801 58.261 56.400 0.100 0.000 0.800 97 E CB -0.388 29.362 29.700 0.083 0.000 0.746 97 E HN 0.584 nan 8.360 nan 0.000 0.452 98 D N -0.301 120.170 120.400 0.119 0.000 2.104 98 D HA -0.153 4.490 4.640 0.005 0.000 0.194 98 D C 1.836 178.228 176.300 0.153 0.000 0.994 98 D CA 1.041 55.111 54.000 0.116 0.000 0.830 98 D CB -0.340 40.514 40.800 0.090 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.747 122.075 121.223 0.175 0.000 2.109 99 L HA -0.011 4.332 4.340 0.005 0.000 0.207 99 L C 2.186 179.243 176.870 0.313 0.000 1.086 99 L CA 1.407 56.380 54.840 0.222 0.000 0.760 99 L CB -0.385 41.782 42.059 0.181 0.000 0.910 99 L HN -0.133 nan 8.230 nan 0.000 0.437 100 R N -1.330 119.317 120.500 0.244 0.000 2.096 100 R HA -0.219 4.124 4.340 0.005 0.000 0.235 100 R C 2.540 179.024 176.300 0.307 0.000 1.127 100 R CA 1.787 58.045 56.100 0.265 0.000 0.968 100 R CB -0.872 29.524 30.300 0.161 0.000 0.861 100 R HN 0.598 nan 8.270 nan 0.000 0.440 101 C N 0.999 120.437 119.300 0.230 0.000 2.425 101 C HA -0.025 4.439 4.460 0.005 0.000 0.277 101 C C 2.285 177.414 174.990 0.231 0.000 1.280 101 C CA 1.011 60.148 59.018 0.198 0.000 1.744 101 C CB -0.592 27.232 27.740 0.140 0.000 1.989 101 C HN 0.488 nan 8.230 nan 0.000 0.491 102 K N -0.974 119.597 120.400 0.285 0.000 2.057 102 K HA -0.154 4.170 4.320 0.005 0.000 0.206 102 K C 1.950 178.787 176.600 0.396 0.000 1.050 102 K CA 1.846 58.343 56.287 0.350 0.000 0.935 102 K CB -0.523 32.220 32.500 0.405 0.000 0.715 102 K HN 0.727 nan 8.250 nan 0.000 0.439 103 Y N 1.797 122.279 120.300 0.303 0.000 2.145 103 Y HA -0.212 4.342 4.550 0.006 0.000 0.286 103 Y C 1.875 177.787 175.900 0.020 0.000 1.145 103 Y CA 1.414 59.557 58.100 0.073 0.000 1.148 103 Y CB -0.194 38.359 38.460 0.155 0.000 0.981 103 Y HN -0.079 nan 8.280 nan 0.000 0.507 104 I N -0.660 120.047 120.570 0.228 0.000 2.226 104 I HA -0.338 3.835 4.170 0.005 0.000 0.245 104 I C 2.821 179.029 176.117 0.151 0.000 1.100 104 I CA 1.691 63.119 61.300 0.214 0.000 1.374 104 I CB -0.657 37.516 38.000 0.288 0.000 1.057 104 I HN 0.283 nan 8.210 nan 0.000 0.413 105 S N 0.960 116.730 115.700 0.117 0.000 2.359 105 S HA -0.213 4.260 4.470 0.005 0.000 0.224 105 S C 2.031 176.647 174.600 0.028 0.000 1.035 105 S CA 1.595 59.851 58.200 0.093 0.000 1.018 105 S CB -0.369 62.894 63.200 0.105 0.000 0.876 105 S HN 0.351 nan 8.310 nan 0.000 0.448 106 L N 1.792 122.970 121.223 -0.074 0.000 1.976 106 L HA -0.026 4.317 4.340 0.005 0.000 0.209 106 L C 2.139 178.923 176.870 -0.144 0.000 1.071 106 L CA 1.826 56.562 54.840 -0.173 0.000 0.746 106 L CB -0.744 41.030 42.059 -0.475 0.000 0.890 106 L HN 0.303 nan 8.230 nan 0.000 0.432 107 I N -0.806 119.586 120.570 -0.297 0.000 2.118 107 I HA -0.332 3.841 4.170 0.005 0.000 0.241 107 I C 2.459 178.367 176.117 -0.348 0.000 1.070 107 I CA 1.919 62.993 61.300 -0.376 0.000 1.327 107 I CB -1.348 36.222 38.000 -0.717 0.000 1.034 107 I HN 0.337 nan 8.210 nan 0.000 0.405 108 Y N 0.350 120.582 120.300 -0.113 0.000 2.510 108 Y HA -0.051 4.503 4.550 0.006 0.000 0.273 108 Y C 2.378 178.253 175.900 -0.042 0.000 1.119 108 Y CA 1.168 59.222 58.100 -0.077 0.000 1.286 108 Y CB -0.099 38.322 38.460 -0.063 0.000 1.061 108 Y HN 0.301 nan 8.280 nan 0.000 0.542 109 T N -4.576 110.040 114.554 0.104 0.000 2.986 109 T HA 0.170 4.524 4.350 0.005 0.000 0.264 109 T C 0.562 175.289 174.700 0.045 0.000 0.964 109 T CA -0.069 62.073 62.100 0.071 0.000 0.895 109 T CB -0.131 68.778 68.868 0.069 0.000 1.163 109 T HN 0.252 nan 8.240 nan 0.000 0.517 110 N N -0.536 118.186 118.700 0.036 0.000 2.498 110 N HA 0.132 4.875 4.740 0.005 0.000 0.272 110 N C -0.221 175.294 175.510 0.008 0.000 1.534 110 N CA -0.154 52.911 53.050 0.024 0.000 0.873 110 N CB 0.468 38.966 38.487 0.018 0.000 1.415 110 N HN 0.185 nan 8.380 nan 0.000 0.496 111 Y N 1.624 121.863 120.300 -0.102 0.000 2.070 111 Y HA -0.212 4.341 4.550 0.004 0.000 0.280 111 Y C 1.875 177.727 175.900 -0.081 0.000 1.148 111 Y CA 2.140 60.162 58.100 -0.131 0.000 1.125 111 Y CB 0.250 38.610 38.460 -0.167 0.000 0.975 111 Y HN 0.214 nan 8.280 nan 0.000 0.492 112 E N 0.195 120.448 120.200 0.088 0.000 2.038 112 E HA -0.210 4.143 4.350 0.005 0.000 0.195 112 E C 2.245 178.815 176.600 -0.050 0.000 1.000 112 E CA 1.773 58.188 56.400 0.024 0.000 0.803 112 E CB -0.696 29.040 29.700 0.060 0.000 0.750 112 E HN 0.528 nan 8.360 nan 0.000 0.448 113 A N -0.237 122.565 122.820 -0.029 0.000 2.072 113 A HA 0.188 4.511 4.320 0.005 0.000 0.216 113 A C 2.139 179.701 177.584 -0.037 0.000 1.156 113 A CA 1.163 53.184 52.037 -0.026 0.000 0.701 113 A CB -0.251 18.746 19.000 -0.005 0.000 0.816 113 A HN 0.300 nan 8.150 nan 0.000 0.458 114 G N -0.828 107.935 108.800 -0.061 0.000 2.921 114 G HA2 0.041 4.004 3.960 0.005 0.000 0.213 114 G HA3 0.041 4.004 3.960 0.005 0.000 0.213 114 G C 1.330 176.195 174.900 -0.057 0.000 1.143 114 G CA 0.605 45.683 45.100 -0.037 0.000 0.764 114 G HN 0.478 nan 8.290 nan 0.000 0.542 115 K N 0.871 121.154 120.400 -0.195 0.000 2.063 115 K HA -0.143 4.181 4.320 0.005 0.000 0.208 115 K C 1.771 178.344 176.600 -0.045 0.000 1.048 115 K CA 1.673 57.821 56.287 -0.231 0.000 0.928 115 K CB -0.069 32.127 32.500 -0.506 0.000 0.713 115 K HN 0.076 nan 8.250 nan 0.000 0.442 116 D N 1.117 121.490 120.400 -0.045 0.000 2.104 116 D HA -0.173 4.470 4.640 0.005 0.000 0.194 116 D C 1.591 177.912 176.300 0.035 0.000 0.994 116 D CA 1.289 55.288 54.000 -0.001 0.000 0.830 116 D CB -0.283 40.511 40.800 -0.011 0.000 0.959 116 D HN 0.320 nan 8.370 nan 0.000 0.452 117 D N -0.491 119.933 120.400 0.041 0.000 2.144 117 D HA -0.152 4.491 4.640 0.005 0.000 0.200 117 D C 1.993 178.337 176.300 0.072 0.000 0.978 117 D CA 0.508 54.536 54.000 0.047 0.000 0.833 117 D CB -0.364 40.461 40.800 0.042 0.000 0.961 117 D HN 0.298 nan 8.370 nan 0.000 0.470 118 Y N 1.857 122.156 120.300 -0.002 0.000 2.145 118 Y HA -0.224 4.329 4.550 0.005 0.000 0.286 118 Y C 2.311 178.244 175.900 0.056 0.000 1.145 118 Y CA 1.171 59.289 58.100 0.030 0.000 1.148 118 Y CB -0.289 38.181 38.460 0.018 0.000 0.981 118 Y HN -0.237 nan 8.280 nan 0.000 0.507 119 V N 0.550 120.611 119.914 0.245 0.000 2.407 119 V HA -0.301 3.823 4.120 0.005 0.000 0.248 119 V C 2.159 178.298 176.094 0.075 0.000 1.055 119 V CA 2.219 64.628 62.300 0.180 0.000 1.049 119 V CB -0.553 31.356 31.823 0.144 0.000 0.662 119 V HN 0.332 nan 8.190 nan 0.000 0.455 120 K N 0.216 120.642 120.400 0.043 0.000 2.148 120 K HA -0.024 4.299 4.320 0.005 0.000 0.204 120 K C 2.077 178.673 176.600 -0.005 0.000 1.050 120 K CA 1.319 57.618 56.287 0.020 0.000 0.942 120 K CB -0.250 32.258 32.500 0.015 0.000 0.724 120 K HN 0.483 nan 8.250 nan 0.000 0.446 121 A N 0.761 123.553 122.820 -0.046 0.000 2.178 121 A HA -0.011 4.313 4.320 0.005 0.000 0.211 121 A C 1.843 179.360 177.584 -0.112 0.000 1.157 121 A CA 0.262 52.248 52.037 -0.085 0.000 0.780 121 A CB -0.168 18.756 19.000 -0.127 0.000 0.828 121 A HN 0.156 nan 8.150 nan 0.000 0.476 122 L N 0.794 121.955 121.223 -0.104 0.000 2.013 122 L HA -0.071 4.272 4.340 0.005 0.000 0.212 122 L C -0.760 176.122 176.870 0.019 0.000 1.073 122 L CA 2.440 57.239 54.840 -0.069 0.000 0.753 122 L CB -1.233 40.860 42.059 0.057 0.000 0.890 122 L HN 0.147 nan 8.230 nan 0.000 0.432 123 P HA -0.142 nan 4.420 nan 0.000 0.215 123 P C 1.582 178.973 177.300 0.151 0.000 1.157 123 P CA 1.952 65.190 63.100 0.229 0.000 0.874 123 P CB -0.428 31.378 31.700 0.177 0.000 0.790 124 G N -0.677 108.152 108.800 0.049 0.000 2.470 124 G HA2 -0.226 3.737 3.960 0.005 0.000 0.220 124 G HA3 -0.226 3.737 3.960 0.005 0.000 0.220 124 G C 1.508 176.363 174.900 -0.075 0.000 1.121 124 G CA 0.498 45.593 45.100 -0.009 0.000 0.766 124 G HN 0.245 nan 8.290 nan 0.000 0.553 125 Q N -0.370 119.378 119.800 -0.087 0.000 2.331 125 Q HA 0.225 4.568 4.340 0.005 0.000 0.203 125 Q C 2.543 178.476 176.000 -0.111 0.000 0.944 125 Q CA 0.359 56.095 55.803 -0.111 0.000 0.892 125 Q CB 0.113 28.779 28.738 -0.121 0.000 0.983 125 Q HN 0.497 nan 8.270 nan 0.000 0.482 126 L N -0.017 121.122 121.223 -0.140 0.000 2.298 126 L HA 0.030 4.374 4.340 0.005 0.000 0.209 126 L C 2.379 178.966 176.870 -0.471 0.000 1.084 126 L CA 0.366 55.084 54.840 -0.204 0.000 0.816 126 L CB -0.195 41.697 42.059 -0.278 0.000 0.967 126 L HN 0.089 nan 8.230 nan 0.000 0.460 127 K N 0.910 120.999 120.400 -0.519 0.000 2.113 127 K HA -0.188 4.136 4.320 0.005 0.000 0.208 127 K C -0.639 175.741 176.600 -0.366 0.000 1.047 127 K CA 1.524 57.526 56.287 -0.474 0.000 0.928 127 K CB -0.640 31.787 32.500 -0.122 0.000 0.716 127 K HN 0.154 nan 8.250 nan 0.000 0.446 128 P HA -0.141 nan 4.420 nan 0.000 0.218 128 P C 0.612 177.589 177.300 -0.539 0.000 1.148 128 P CA 1.239 64.035 63.100 -0.506 0.000 0.822 128 P CB -0.008 31.280 31.700 -0.686 0.000 0.784 129 F N -0.439 119.359 119.950 -0.253 0.000 2.293 129 F HA -0.049 4.481 4.527 0.005 0.000 0.297 129 F C 2.418 178.050 175.800 -0.280 0.000 1.089 129 F CA 0.943 58.785 58.000 -0.262 0.000 1.377 129 F CB -1.137 37.698 39.000 -0.275 0.000 1.051 129 F HN -0.054 nan 8.300 nan 0.000 0.511 130 E N 0.338 120.434 120.200 -0.173 0.000 2.072 130 E HA -0.142 4.211 4.350 0.005 0.000 0.191 130 E C 2.042 178.582 176.600 -0.099 0.000 0.985 130 E CA 1.978 58.292 56.400 -0.143 0.000 0.801 130 E CB -0.471 29.130 29.700 -0.166 0.000 0.750 130 E HN 0.209 nan 8.360 nan 0.000 0.452 131 T N 0.931 115.411 114.554 -0.124 0.000 2.708 131 T HA -0.111 4.243 4.350 0.005 0.000 0.266 131 T C 1.802 176.445 174.700 -0.094 0.000 1.037 131 T CA 1.367 63.410 62.100 -0.096 0.000 1.146 131 T CB -0.283 68.516 68.868 -0.115 0.000 0.865 131 T HN 0.126 nan 8.240 nan 0.000 0.435 132 L N 0.350 121.504 121.223 -0.116 0.000 2.042 132 L HA -0.073 4.270 4.340 0.005 0.000 0.210 132 L C 2.515 179.334 176.870 -0.086 0.000 1.076 132 L CA 1.145 55.929 54.840 -0.094 0.000 0.749 132 L CB -0.582 41.426 42.059 -0.084 0.000 0.893 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 L N -0.446 120.711 121.223 -0.110 0.000 2.017 133 L HA -0.218 4.125 4.340 0.005 0.000 0.208 133 L C 2.902 179.729 176.870 -0.072 0.000 1.073 133 L CA 1.649 56.417 54.840 -0.119 0.000 0.745 133 L CB -0.602 41.357 42.059 -0.166 0.000 0.894 133 L HN 0.425 nan 8.230 nan 0.000 0.432 134 S N -0.640 115.026 115.700 -0.057 0.000 2.419 134 S HA -0.257 4.216 4.470 0.005 0.000 0.235 134 S C 1.661 176.241 174.600 -0.034 0.000 1.019 134 S CA 1.165 59.343 58.200 -0.036 0.000 0.982 134 S CB -0.322 62.862 63.200 -0.025 0.000 0.789 134 S HN 0.553 nan 8.310 nan 0.000 0.490 135 Q N 0.623 120.399 119.800 -0.040 0.000 2.319 135 Q HA 0.298 4.641 4.340 0.005 0.000 0.202 135 Q C -0.199 175.785 176.000 -0.028 0.000 0.896 135 Q CA -0.071 55.712 55.803 -0.033 0.000 0.942 135 Q CB 0.038 28.754 28.738 -0.037 0.000 1.083 135 Q HN 0.536 nan 8.270 nan 0.000 0.510 136 N N 0.976 119.658 118.700 -0.031 0.000 2.696 136 N HA 0.024 4.767 4.740 0.005 0.000 0.246 136 N C -0.958 174.538 175.510 -0.022 0.000 1.057 136 N CA -0.085 52.952 53.050 -0.022 0.000 0.867 136 N CB 0.403 38.878 38.487 -0.019 0.000 1.141 136 N HN -0.101 nan 8.380 nan 0.000 0.517 137 Q N 2.051 121.841 119.800 -0.016 0.000 2.453 137 Q HA -0.178 4.165 4.340 0.005 0.000 0.294 137 Q C 0.767 176.751 176.000 -0.026 0.000 1.295 137 Q CA 1.225 57.017 55.803 -0.018 0.000 0.853 137 Q CB -2.051 26.676 28.738 -0.018 0.000 1.193 137 Q HN 1.088 nan 8.270 nan 0.000 0.461 138 G N -1.343 107.442 108.800 -0.024 0.000 2.187 138 G HA2 -0.150 3.813 3.960 0.005 0.000 0.261 138 G HA3 -0.150 3.813 3.960 0.005 0.000 0.261 138 G C 0.904 175.786 174.900 -0.030 0.000 1.000 138 G CA 1.163 46.249 45.100 -0.024 0.000 0.718 138 G HN 1.756 nan 8.290 nan 0.000 0.519 139 G N -1.038 107.737 108.800 -0.042 0.000 2.153 139 G HA2 -0.313 3.651 3.960 0.005 0.000 0.252 139 G HA3 -0.313 3.651 3.960 0.005 0.000 0.252 139 G C 0.870 175.740 174.900 -0.050 0.000 0.994 139 G CA 1.380 46.448 45.100 -0.053 0.000 0.698 139 G HN 0.933 nan 8.290 nan 0.000 0.521 140 K N -0.294 120.068 120.400 -0.064 0.000 2.426 140 K HA 0.138 4.461 4.320 0.005 0.000 0.193 140 K C 2.221 178.714 176.600 -0.177 0.000 1.028 140 K CA 1.249 57.483 56.287 -0.088 0.000 1.047 140 K CB 0.215 32.675 32.500 -0.067 0.000 0.821 140 K HN 0.633 nan 8.250 nan 0.000 0.513 141 T N -1.876 112.547 114.554 -0.218 0.000 2.709 141 T HA 0.283 4.636 4.350 0.005 0.000 0.174 141 T C 0.249 174.493 174.700 -0.760 0.000 0.774 141 T CA -0.314 61.490 62.100 -0.492 0.000 1.309 141 T CB -0.029 68.702 68.868 -0.228 0.000 2.586 141 T HN -0.132 nan 8.240 nan 0.000 0.401 142 F N -0.885 119.099 119.950 0.056 0.000 2.740 142 F HA 0.663 5.193 4.527 0.005 0.000 0.357 142 F C 1.110 176.921 175.800 0.019 0.000 1.141 142 F CA -1.470 56.588 58.000 0.097 0.000 1.044 142 F CB 0.784 39.791 39.000 0.012 0.000 1.430 142 F HN 0.154 nan 8.300 nan 0.000 0.518 143 I N 0.437 121.128 120.570 0.201 0.000 2.394 143 I HA 0.037 4.210 4.170 0.005 0.000 0.251 143 I C -0.034 176.081 176.117 -0.003 0.000 1.136 143 I CA 1.263 62.547 61.300 -0.026 0.000 1.425 143 I CB 0.009 37.961 38.000 -0.081 0.000 1.079 143 I HN 0.090 nan 8.210 nan 0.000 0.425 144 V N 0.726 120.662 119.914 0.037 0.000 2.623 144 V HA 0.711 4.834 4.120 0.005 0.000 0.304 144 V C 0.315 176.443 176.094 0.057 0.000 1.054 144 V CA -0.350 61.960 62.300 0.016 0.000 0.882 144 V CB 0.641 32.446 31.823 -0.030 0.000 1.002 144 V HN 0.566 nan 8.190 nan 0.000 0.424 145 G N 5.065 113.900 108.800 0.057 0.000 2.645 145 G HA2 -0.204 3.759 3.960 0.005 0.000 0.246 145 G HA3 -0.204 3.759 3.960 0.005 0.000 0.246 145 G C -0.037 174.953 174.900 0.150 0.000 1.322 145 G CA 0.511 45.656 45.100 0.074 0.000 0.898 145 G HN 1.194 nan 8.290 nan 0.000 0.573 146 D N -0.409 120.083 120.400 0.154 0.000 2.462 146 D HA 0.359 5.002 4.640 0.005 0.000 0.221 146 D C 0.739 177.241 176.300 0.337 0.000 1.173 146 D CA 0.321 54.469 54.000 0.246 0.000 0.831 146 D CB 0.423 41.304 40.800 0.135 0.000 1.001 146 D HN 0.663 nan 8.370 nan 0.000 0.499 147 Q N 0.076 119.953 119.800 0.129 0.000 2.397 147 Q HA 0.397 4.741 4.340 0.005 0.000 0.275 147 Q C -0.850 174.650 176.000 -0.834 0.000 1.090 147 Q CA -1.096 54.543 55.803 -0.275 0.000 0.809 147 Q CB 2.986 31.637 28.738 -0.143 0.000 1.362 147 Q HN 0.210 nan 8.270 nan 0.000 0.431 148 I N 1.760 121.461 120.570 -1.448 0.000 2.692 148 I HA 0.052 4.226 4.170 0.005 0.000 0.284 148 I C -0.140 175.668 176.117 -0.514 0.000 1.159 148 I CA 0.653 61.208 61.300 -1.241 0.000 1.423 148 I CB 0.536 37.919 38.000 -1.030 0.000 1.380 148 I HN 0.745 nan 8.210 nan 0.000 0.580 149 S N 5.244 120.704 115.700 -0.400 0.000 2.671 149 S HA 0.360 4.833 4.470 0.005 0.000 0.299 149 S C 0.580 175.059 174.600 -0.201 0.000 1.116 149 S CA -0.687 57.352 58.200 -0.267 0.000 0.912 149 S CB 1.189 64.175 63.200 -0.356 0.000 1.130 149 S HN 0.645 nan 8.310 nan 0.000 0.501 150 F N 0.131 120.020 119.950 -0.101 0.000 2.269 150 F HA 0.191 4.721 4.527 0.005 0.000 0.301 150 F C 2.186 177.963 175.800 -0.037 0.000 1.082 150 F CA 0.771 58.762 58.000 -0.014 0.000 1.360 150 F CB -1.113 37.778 39.000 -0.183 0.000 1.041 150 F HN 0.636 nan 8.300 nan 0.000 0.512 151 A N 0.674 123.038 122.820 -0.761 0.000 1.969 151 A HA -0.156 4.168 4.320 0.005 0.000 0.218 151 A C 2.024 179.488 177.584 -0.201 0.000 1.169 151 A CA 1.717 53.480 52.037 -0.457 0.000 0.635 151 A CB -0.947 17.715 19.000 -0.563 0.000 0.810 151 A HN 0.476 nan 8.150 nan 0.000 0.445 152 D N -1.058 119.208 120.400 -0.223 0.000 2.117 152 D HA -0.165 4.479 4.640 0.005 0.000 0.197 152 D C 1.647 177.841 176.300 -0.178 0.000 0.987 152 D CA 1.508 55.420 54.000 -0.146 0.000 0.829 152 D CB -0.278 40.355 40.800 -0.277 0.000 0.961 152 D HN 0.606 nan 8.370 nan 0.000 0.460 153 Y N 1.298 121.566 120.300 -0.053 0.000 2.181 153 Y HA -0.111 4.443 4.550 0.005 0.000 0.288 153 Y C 2.240 178.114 175.900 -0.043 0.000 1.146 153 Y CA 0.853 58.918 58.100 -0.058 0.000 1.164 153 Y CB -0.753 37.658 38.460 -0.082 0.000 0.982 153 Y HN 0.025 nan 8.280 nan 0.000 0.515 154 N N -0.053 118.711 118.700 0.107 0.000 2.106 154 N HA -0.191 4.552 4.740 0.005 0.000 0.188 154 N C 1.878 177.371 175.510 -0.028 0.000 1.029 154 N CA 0.872 53.947 53.050 0.042 0.000 0.848 154 N CB -0.187 38.330 38.487 0.050 0.000 1.007 154 N HN 0.203 nan 8.380 nan 0.000 0.423 155 L N 1.185 122.360 121.223 -0.080 0.000 2.046 155 L HA -0.078 4.266 4.340 0.005 0.000 0.208 155 L C 2.080 178.911 176.870 -0.065 0.000 1.077 155 L CA 1.210 55.941 54.840 -0.183 0.000 0.747 155 L CB -0.823 41.094 42.059 -0.235 0.000 0.896 155 L HN 0.243 nan 8.230 nan 0.000 0.432 156 L N -0.127 121.109 121.223 0.022 0.000 2.012 156 L HA -0.238 4.105 4.340 0.005 0.000 0.210 156 L C 2.158 179.046 176.870 0.030 0.000 1.073 156 L CA 2.374 57.228 54.840 0.023 0.000 0.748 156 L CB -1.010 41.022 42.059 -0.045 0.000 0.891 156 L HN 0.521 nan 8.230 nan 0.000 0.431 157 D N -1.114 119.312 120.400 0.042 0.000 2.117 157 D HA -0.246 4.398 4.640 0.005 0.000 0.197 157 D C 2.180 178.493 176.300 0.022 0.000 0.987 157 D CA 1.409 55.445 54.000 0.061 0.000 0.829 157 D CB -0.167 40.678 40.800 0.075 0.000 0.961 157 D HN 0.316 nan 8.370 nan 0.000 0.460 158 L N 0.108 121.324 121.223 -0.013 0.000 2.042 158 L HA -0.128 4.215 4.340 0.005 0.000 0.210 158 L C 2.142 179.067 176.870 0.092 0.000 1.076 158 L CA 1.551 56.391 54.840 -0.000 0.000 0.749 158 L CB -0.407 41.591 42.059 -0.102 0.000 0.893 158 L HN 0.202 nan 8.230 nan 0.000 0.432 159 L N -1.534 119.703 121.223 0.023 0.000 2.056 159 L HA -0.212 4.131 4.340 0.005 0.000 0.207 159 L C 2.484 179.418 176.870 0.107 0.000 1.078 159 L CA 1.119 55.997 54.840 0.064 0.000 0.749 159 L CB -0.571 41.515 42.059 0.046 0.000 0.901 159 L HN 0.292 nan 8.230 nan 0.000 0.433 160 L N 0.240 121.512 121.223 0.082 0.000 2.046 160 L HA -0.221 4.122 4.340 0.005 0.000 0.208 160 L C 2.571 179.484 176.870 0.072 0.000 1.077 160 L CA 1.504 56.398 54.840 0.089 0.000 0.747 160 L CB -0.540 41.585 42.059 0.110 0.000 0.896 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.518 117.059 120.570 0.011 0.000 2.546 161 I HA -0.210 3.963 4.170 0.005 0.000 0.255 161 I C 2.128 178.175 176.117 -0.117 0.000 1.163 161 I CA 1.385 62.627 61.300 -0.097 0.000 1.457 161 I CB -0.573 37.233 38.000 -0.323 0.000 1.092 161 I HN 0.182 nan 8.210 nan 0.000 0.434 162 H N 1.275 120.342 119.070 -0.005 0.000 2.470 162 H HA 0.058 4.617 4.556 0.005 0.000 0.289 162 H C 1.986 177.387 175.328 0.121 0.000 1.033 162 H CA 1.250 57.358 56.048 0.100 0.000 1.331 162 H CB 0.106 29.934 29.762 0.110 0.000 1.414 162 H HN 0.440 nan 8.280 nan 0.000 0.545 163 E N -0.045 120.264 120.200 0.181 0.000 2.204 163 E HA -0.103 4.250 4.350 0.005 0.000 0.194 163 E C 1.849 178.517 176.600 0.114 0.000 0.989 163 E CA 0.889 57.375 56.400 0.143 0.000 0.824 163 E CB 0.237 30.007 29.700 0.116 0.000 0.756 163 E HN 0.271 nan 8.360 nan 0.000 0.477 164 V N 1.055 121.027 119.914 0.098 0.000 2.407 164 V HA -0.186 3.937 4.120 0.005 0.000 0.245 164 V C 2.175 178.329 176.094 0.100 0.000 1.041 164 V CA 0.953 63.302 62.300 0.082 0.000 1.040 164 V CB -0.205 31.655 31.823 0.063 0.000 0.671 164 V HN 0.202 nan 8.190 nan 0.000 0.455 165 L N 0.659 121.956 121.223 0.123 0.000 2.056 165 L HA 0.190 4.533 4.340 0.005 0.000 0.207 165 L C 1.290 178.249 176.870 0.148 0.000 1.078 165 L CA 2.101 57.030 54.840 0.148 0.000 0.749 165 L CB -0.342 41.820 42.059 0.172 0.000 0.901 165 L HN 0.228 nan 8.230 nan 0.000 0.433 166 A N -0.327 122.596 122.820 0.171 0.000 2.893 166 A HA 0.596 4.920 4.320 0.005 0.000 0.333 166 A C -2.534 175.131 177.584 0.134 0.000 1.152 166 A CA -1.234 50.897 52.037 0.157 0.000 0.782 166 A CB -0.300 18.822 19.000 0.202 0.000 1.108 166 A HN 0.091 nan 8.150 nan 0.000 0.469 167 P HA 0.220 nan 4.420 nan 0.000 0.261 167 P C 1.218 178.566 177.300 0.080 0.000 1.173 167 P CA 2.315 65.467 63.100 0.086 0.000 0.760 167 P CB 0.686 32.426 31.700 0.066 0.000 0.783 168 G N 2.376 111.224 108.800 0.080 0.000 2.176 168 G HA2 -0.359 3.605 3.960 0.005 0.000 0.253 168 G HA3 -0.359 3.605 3.960 0.005 0.000 0.253 168 G C 1.103 176.052 174.900 0.081 0.000 0.979 168 G CA 0.154 45.294 45.100 0.066 0.000 0.641 168 G HN 0.710 nan 8.290 nan 0.000 0.530 169 C N -0.448 118.927 119.300 0.124 0.000 2.430 169 C HA 0.434 4.898 4.460 0.005 0.000 0.288 169 C C 2.299 177.429 174.990 0.233 0.000 1.448 169 C CA 1.090 60.209 59.018 0.169 0.000 1.784 169 C CB -1.106 26.760 27.740 0.211 0.000 1.776 169 C HN 0.459 nan 8.230 nan 0.000 0.547 170 L N 0.456 121.800 121.223 0.201 0.000 2.640 170 L HA 0.156 4.499 4.340 0.005 0.000 0.230 170 L C 1.715 178.669 176.870 0.141 0.000 1.123 170 L CA 0.227 55.232 54.840 0.275 0.000 0.900 170 L CB -0.467 41.720 42.059 0.214 0.000 1.146 170 L HN 0.152 nan 8.230 nan 0.000 0.484 171 D N 1.630 122.053 120.400 0.038 0.000 2.149 171 D HA -0.177 4.466 4.640 0.005 0.000 0.198 171 D C 2.093 178.319 176.300 -0.122 0.000 0.990 171 D CA 1.506 55.491 54.000 -0.025 0.000 0.839 171 D CB 0.189 40.973 40.800 -0.027 0.000 0.948 171 D HN 0.303 nan 8.370 nan 0.000 0.460 172 A N -0.469 122.160 122.820 -0.319 0.000 2.238 172 A HA 0.057 4.380 4.320 0.005 0.000 0.208 172 A C 0.085 177.290 177.584 -0.631 0.000 1.177 172 A CA 0.053 51.769 52.037 -0.535 0.000 0.804 172 A CB -0.246 18.299 19.000 -0.759 0.000 0.823 172 A HN 0.044 nan 8.150 nan 0.000 0.482 173 F N 0.186 120.144 119.950 0.013 0.000 2.359 173 F HA 0.333 4.863 4.527 0.005 0.000 0.370 173 F C -1.594 174.214 175.800 0.013 0.000 1.077 173 F CA -2.731 55.275 58.000 0.010 0.000 1.136 173 F CB 1.286 40.295 39.000 0.016 0.000 1.387 173 F HN 0.005 nan 8.300 nan 0.000 0.468 174 P HA -0.173 nan 4.420 nan 0.000 0.215 174 P C 1.621 178.974 177.300 0.089 0.000 1.153 174 P CA 1.518 64.668 63.100 0.084 0.000 0.853 174 P CB 0.625 32.353 31.700 0.046 0.000 0.788 175 L N -1.126 120.150 121.223 0.089 0.000 2.056 175 L HA -0.116 4.228 4.340 0.005 0.000 0.207 175 L C 2.934 179.848 176.870 0.072 0.000 1.078 175 L CA 1.210 56.082 54.840 0.054 0.000 0.749 175 L CB -1.029 41.038 42.059 0.013 0.000 0.901 175 L HN -0.095 nan 8.230 nan 0.000 0.433 176 L N -0.837 120.437 121.223 0.086 0.000 2.046 176 L HA -0.185 4.158 4.340 0.005 0.000 0.208 176 L C 2.769 179.743 176.870 0.173 0.000 1.077 176 L CA 1.027 55.924 54.840 0.096 0.000 0.747 176 L CB -0.422 41.680 42.059 0.072 0.000 0.896 176 L HN 0.211 nan 8.230 nan 0.000 0.432 177 S N -0.024 115.769 115.700 0.154 0.000 2.356 177 S HA -0.191 4.283 4.470 0.005 0.000 0.223 177 S C 2.161 176.821 174.600 0.101 0.000 1.032 177 S CA 1.336 59.610 58.200 0.123 0.000 1.005 177 S CB -0.312 62.948 63.200 0.100 0.000 0.867 177 S HN 0.511 nan 8.310 nan 0.000 0.449 178 A N 0.283 123.159 122.820 0.093 0.000 1.969 178 A HA -0.094 4.230 4.320 0.005 0.000 0.218 178 A C 1.938 179.571 177.584 0.083 0.000 1.169 178 A CA 1.464 53.540 52.037 0.066 0.000 0.635 178 A CB -0.866 18.162 19.000 0.047 0.000 0.810 178 A HN 0.607 nan 8.150 nan 0.000 0.445 179 Y N 0.554 120.835 120.300 -0.031 0.000 2.145 179 Y HA -0.180 4.373 4.550 0.005 0.000 0.286 179 Y C 2.283 178.158 175.900 -0.040 0.000 1.145 179 Y CA 2.015 60.082 58.100 -0.054 0.000 1.148 179 Y CB -0.368 38.061 38.460 -0.051 0.000 0.981 179 Y HN 0.057 nan 8.280 nan 0.000 0.507 180 V N 0.225 120.171 119.914 0.054 0.000 2.343 180 V HA -0.266 3.857 4.120 0.005 0.000 0.247 180 V C 2.597 178.646 176.094 -0.075 0.000 1.051 180 V CA 1.985 64.254 62.300 -0.051 0.000 1.036 180 V CB -1.530 30.324 31.823 0.053 0.000 0.654 180 V HN 0.644 nan 8.190 nan 0.000 0.451 181 G N -0.674 108.110 108.800 -0.027 0.000 2.418 181 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 181 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 181 G C 1.725 176.590 174.900 -0.058 0.000 1.158 181 G CA 0.920 46.003 45.100 -0.028 0.000 0.771 181 G HN 0.423 nan 8.290 nan 0.000 0.545 182 R N -0.235 120.215 120.500 -0.083 0.000 2.062 182 R HA 0.112 4.455 4.340 0.005 0.000 0.231 182 R C 2.612 178.834 176.300 -0.131 0.000 1.136 182 R CA 1.006 57.044 56.100 -0.103 0.000 0.948 182 R CB -0.373 29.853 30.300 -0.122 0.000 0.845 182 R HN 0.352 nan 8.270 nan 0.000 0.430 183 L N 0.070 121.156 121.223 -0.228 0.000 2.083 183 L HA -0.135 4.208 4.340 0.005 0.000 0.209 183 L C 2.292 179.095 176.870 -0.111 0.000 1.083 183 L CA 1.275 55.987 54.840 -0.213 0.000 0.752 183 L CB -0.280 41.528 42.059 -0.418 0.000 0.899 183 L HN 0.243 nan 8.230 nan 0.000 0.433 184 S N -0.133 115.504 115.700 -0.104 0.000 2.474 184 S HA -0.056 4.417 4.470 0.005 0.000 0.235 184 S C 1.901 176.484 174.600 -0.028 0.000 0.997 184 S CA 0.940 59.107 58.200 -0.054 0.000 0.949 184 S CB -0.072 63.099 63.200 -0.048 0.000 0.766 184 S HN 0.481 nan 8.310 nan 0.000 0.517 185 A N 1.157 123.958 122.820 -0.031 0.000 2.218 185 A HA 0.186 4.509 4.320 0.005 0.000 0.209 185 A C 0.879 178.464 177.584 0.002 0.000 1.168 185 A CA -0.170 51.860 52.037 -0.013 0.000 0.804 185 A CB -0.058 18.932 19.000 -0.017 0.000 0.834 185 A HN 0.331 nan 8.150 nan 0.000 0.482 186 R N 0.661 121.165 120.500 0.007 0.000 2.502 186 R HA 0.113 4.456 4.340 0.005 0.000 0.292 186 R C -1.741 174.583 176.300 0.039 0.000 0.998 186 R CA -1.104 55.014 56.100 0.031 0.000 1.056 186 R CB 0.038 30.368 30.300 0.049 0.000 0.939 186 R HN 0.156 nan 8.270 nan 0.000 0.411 187 P HA -0.323 nan 4.420 nan 0.000 0.216 187 P C 0.457 177.791 177.300 0.056 0.000 1.151 187 P CA 1.719 64.844 63.100 0.041 0.000 0.953 187 P CB 0.171 31.894 31.700 0.039 0.000 0.789 188 K N -1.510 118.929 120.400 0.065 0.000 2.097 188 K HA -0.128 4.195 4.320 0.005 0.000 0.206 188 K C 2.050 178.719 176.600 0.115 0.000 1.049 188 K CA 1.011 57.347 56.287 0.083 0.000 0.933 188 K CB -0.827 31.717 32.500 0.072 0.000 0.717 188 K HN 0.049 nan 8.250 nan 0.000 0.442 189 L N 2.041 123.325 121.223 0.102 0.000 2.056 189 L HA -0.127 4.216 4.340 0.005 0.000 0.207 189 L C 2.235 179.168 176.870 0.106 0.000 1.078 189 L CA 1.768 56.684 54.840 0.126 0.000 0.749 189 L CB -0.424 41.698 42.059 0.106 0.000 0.901 189 L HN 0.024 nan 8.230 nan 0.000 0.433 190 K N -0.668 119.767 120.400 0.059 0.000 2.063 190 K HA -0.187 4.136 4.320 0.005 0.000 0.208 190 K C 1.959 178.577 176.600 0.029 0.000 1.048 190 K CA 1.454 57.755 56.287 0.024 0.000 0.928 190 K CB -0.207 32.304 32.500 0.019 0.000 0.713 190 K HN 0.417 nan 8.250 nan 0.000 0.442 191 A N 0.693 123.552 122.820 0.064 0.000 1.902 191 A HA -0.165 4.159 4.320 0.005 0.000 0.217 191 A C 1.986 179.625 177.584 0.091 0.000 1.181 191 A CA 1.364 53.443 52.037 0.069 0.000 0.623 191 A CB -0.776 18.274 19.000 0.084 0.000 0.818 191 A HN 0.536 nan 8.150 nan 0.000 0.443 192 F N 0.532 120.481 119.950 -0.002 0.000 2.146 192 F HA -0.059 4.471 4.527 0.005 0.000 0.298 192 F C 1.797 177.554 175.800 -0.071 0.000 1.096 192 F CA 1.475 59.479 58.000 0.006 0.000 1.275 192 F CB -0.294 38.724 39.000 0.031 0.000 1.008 192 F HN 0.118 nan 8.300 nan 0.000 0.480 193 L N -0.173 120.875 121.223 -0.292 0.000 2.275 193 L HA -0.118 4.225 4.340 0.005 0.000 0.215 193 L C 2.454 179.167 176.870 -0.261 0.000 1.119 193 L CA 0.970 55.457 54.840 -0.588 0.000 0.790 193 L CB -0.869 40.959 42.059 -0.385 0.000 0.919 193 L HN 0.281 nan 8.230 nan 0.000 0.443 194 A N -0.747 121.995 122.820 -0.129 0.000 2.195 194 A HA 0.057 4.380 4.320 0.005 0.000 0.210 194 A C 1.328 178.893 177.584 -0.032 0.000 1.165 194 A CA 0.321 52.334 52.037 -0.040 0.000 0.806 194 A CB -0.151 18.839 19.000 -0.016 0.000 0.847 194 A HN 0.390 nan 8.150 nan 0.000 0.482 195 S N 0.297 115.951 115.700 -0.076 0.000 2.576 195 S HA 0.272 4.746 4.470 0.005 0.000 0.276 195 S C -1.329 173.251 174.600 -0.035 0.000 1.339 195 S CA -0.667 57.503 58.200 -0.049 0.000 1.039 195 S CB 0.821 63.994 63.200 -0.045 0.000 0.902 195 S HN 0.194 nan 8.310 nan 0.000 0.516 196 P HA -0.138 nan 4.420 nan 0.000 0.222 196 P C 1.179 178.475 177.300 -0.008 0.000 1.147 196 P CA 1.112 64.208 63.100 -0.008 0.000 0.790 196 P CB 0.042 31.740 31.700 -0.003 0.000 0.780 197 E N -1.206 118.993 120.200 -0.001 0.000 2.160 197 E HA -0.224 4.129 4.350 0.005 0.000 0.195 197 E C 1.770 178.391 176.600 0.035 0.000 0.991 197 E CA 0.940 57.364 56.400 0.040 0.000 0.810 197 E CB -0.283 29.474 29.700 0.094 0.000 0.742 197 E HN 0.258 nan 8.360 nan 0.000 0.466 198 Y N -0.708 119.447 120.300 -0.240 0.000 2.382 198 Y HA 0.024 4.578 4.550 0.006 0.000 0.292 198 Y C 1.960 177.779 175.900 -0.135 0.000 1.151 198 Y CA 0.687 58.620 58.100 -0.278 0.000 1.198 198 Y CB -0.113 37.950 38.460 -0.662 0.000 1.195 198 Y HN -0.151 nan 8.280 nan 0.000 0.530 199 V N 1.592 121.491 119.914 -0.024 0.000 2.392 199 V HA -0.293 3.831 4.120 0.005 0.000 0.249 199 V C 1.158 177.186 176.094 -0.110 0.000 1.059 199 V CA 2.155 64.414 62.300 -0.068 0.000 1.051 199 V CB -0.690 31.148 31.823 0.026 0.000 0.658 199 V HN 0.450 nan 8.190 nan 0.000 0.455 200 N N -0.004 118.651 118.700 -0.074 0.000 2.370 200 N HA 0.198 4.941 4.740 0.005 0.000 0.198 200 N C 0.015 175.488 175.510 -0.061 0.000 1.156 200 N CA 0.285 53.301 53.050 -0.056 0.000 0.839 200 N CB 0.036 38.508 38.487 -0.026 0.000 0.989 200 N HN 0.404 nan 8.380 nan 0.000 0.468 201 L N 1.877 123.039 121.223 -0.102 0.000 2.317 201 L HA 0.456 4.799 4.340 0.005 0.000 0.281 201 L C -2.070 174.734 176.870 -0.110 0.000 1.024 201 L CA -1.846 52.948 54.840 -0.078 0.000 0.810 201 L CB 2.034 44.062 42.059 -0.051 0.000 1.240 201 L HN -0.152 nan 8.230 nan 0.000 0.427 202 P HA 0.191 nan 4.420 nan 0.000 0.274 202 P C 0.785 178.050 177.300 -0.058 0.000 1.237 202 P CA -0.342 62.714 63.100 -0.073 0.000 0.793 202 P CB 1.494 33.158 31.700 -0.061 0.000 0.977 203 I N 0.590 121.127 120.570 -0.055 0.000 2.252 203 I HA -0.208 3.966 4.170 0.005 0.000 0.245 203 I C 0.976 177.129 176.117 0.059 0.000 1.102 203 I CA 1.568 62.865 61.300 -0.005 0.000 1.385 203 I CB -0.428 37.583 38.000 0.019 0.000 1.064 203 I HN 0.444 nan 8.210 nan 0.000 0.414 204 N N -0.795 117.910 118.700 0.008 0.000 2.653 204 N HA 0.402 5.146 4.740 0.005 0.000 0.294 204 N C 0.547 176.047 175.510 -0.015 0.000 1.305 204 N CA -0.213 52.848 53.050 0.018 0.000 0.827 204 N CB 1.030 39.408 38.487 -0.181 0.000 1.415 204 N HN -0.040 nan 8.380 nan 0.000 0.546 205 G N -0.745 108.087 108.800 0.054 0.000 3.088 205 G HA2 -0.066 3.897 3.960 0.005 0.000 0.217 205 G HA3 -0.066 3.897 3.960 0.005 0.000 0.217 205 G C 0.301 175.175 174.900 -0.043 0.000 1.159 205 G CA -0.046 45.054 45.100 0.001 0.000 0.760 205 G HN 0.662 nan 8.290 nan 0.000 0.550 206 N N -0.626 117.987 118.700 -0.144 0.000 2.200 206 N HA 0.200 4.943 4.740 0.005 0.000 0.224 206 N C 1.337 176.719 175.510 -0.213 0.000 1.179 206 N CA 0.060 53.007 53.050 -0.172 0.000 0.877 206 N CB 0.128 38.477 38.487 -0.230 0.000 1.072 206 N HN 0.252 nan 8.380 nan 0.000 0.519 207 G N 0.226 108.906 108.800 -0.200 0.000 2.162 207 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 207 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 207 G C -0.368 174.372 174.900 -0.266 0.000 0.976 207 G CA 0.480 45.466 45.100 -0.190 0.000 0.655 207 G HN 0.505 nan 8.290 nan 0.000 0.533 208 K N 0.139 120.311 120.400 -0.379 0.000 2.203 208 K HA 0.683 5.007 4.320 0.005 0.000 0.251 208 K C 0.366 176.715 176.600 -0.417 0.000 0.944 208 K CA -0.477 55.481 56.287 -0.549 0.000 0.829 208 K CB 1.469 33.448 32.500 -0.868 0.000 1.125 208 K HN 0.621 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.597 119.800 -0.338 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.745 55.803 -0.098 0.000 1.022 209 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481