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 2gjw_1_C DATA FIRST_RESID 1 DATA SEQUENCE HHHIGGDFAV VKAKKSLERR GFGVKRGDKI YLHPLEVVYL QIKGIESFGE DATA SEQUENCE LEDVLSWAES RMEDFSTYYF VYEDLRDRGN KVKIQGEFLL TKKPYLPISE DATA SEQUENCE RKTIRMEEIA EKARNFDELR LAVVDEESEI TYFRVYEPDM MGEQKEELPE DATA SEQUENCE IAGVLSDEYV ITKQTEIFSR YFYGSEKGDL VTLSLIESLY LLDLGKLNLL DATA SEQUENCE NADREELVKR AREVERNFDR RYEVYRNLKE RGFVVKTGFK FGSEFRVYRK DATA SEQUENCE VESVDDLPHS EYLVDIADSR EIRLIDLARA VRLAQNVRKR MVFAYGKNYL DATA SEQUENCE CFERVKV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.192 175.328 -0.227 0.000 0.993 1 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 1 H CB 0.000 29.897 29.762 0.225 0.000 1.292 2 H N 2.253 121.322 119.070 -0.002 0.000 2.588 2 H HA 0.109 4.665 4.556 0.001 0.000 0.223 2 H C -0.422 174.799 175.328 -0.178 0.000 1.804 2 H CA -0.056 55.909 56.048 -0.138 0.000 1.269 2 H CB -0.467 29.221 29.762 -0.123 0.000 1.670 2 H HN 0.523 nan 8.280 nan 0.000 0.539 3 H N 0.406 119.430 119.070 -0.076 0.000 2.731 3 H HA 0.466 5.023 4.556 0.001 0.000 0.368 3 H C -0.837 174.473 175.328 -0.030 0.000 1.168 3 H CA -1.117 54.887 56.048 -0.073 0.000 1.181 3 H CB 2.292 32.019 29.762 -0.058 0.000 1.743 3 H HN 0.093 nan 8.280 nan 0.000 0.547 4 I N 2.024 122.610 120.570 0.026 0.000 2.534 4 I HA 0.210 4.380 4.170 0.001 0.000 0.286 4 I C 0.891 176.994 176.117 -0.023 0.000 1.094 4 I CA -0.316 60.964 61.300 -0.033 0.000 1.055 4 I CB 1.433 39.391 38.000 -0.070 0.000 1.225 4 I HN 0.909 nan 8.210 nan 0.000 0.435 5 G N 3.363 112.130 108.800 -0.054 0.000 2.479 5 G HA2 0.569 4.529 3.960 0.001 0.000 0.275 5 G HA3 0.569 4.529 3.960 0.001 0.000 0.275 5 G C 0.603 175.418 174.900 -0.141 0.000 1.421 5 G CA 0.700 45.646 45.100 -0.258 0.000 1.059 5 G HN 1.007 nan 8.290 nan 0.000 0.535 6 G N -1.057 107.681 108.800 -0.104 0.000 1.674 6 G HA2 -0.098 3.863 3.960 0.001 0.000 0.192 6 G HA3 -0.098 3.863 3.960 0.001 0.000 0.192 6 G C 0.586 175.636 174.900 0.250 0.000 1.551 6 G CA 1.201 46.355 45.100 0.089 0.000 1.320 6 G HN 0.850 nan 8.290 nan 0.000 0.432 7 D N -1.079 119.454 120.400 0.221 0.000 2.331 7 D HA 0.382 5.022 4.640 0.001 0.000 0.300 7 D C 0.274 176.532 176.300 -0.071 0.000 1.090 7 D CA 0.144 54.181 54.000 0.061 0.000 0.905 7 D CB 0.595 41.361 40.800 -0.057 0.000 1.600 7 D HN 0.229 nan 8.370 nan 0.000 0.511 8 F N 0.737 120.861 119.950 0.290 0.000 2.594 8 F HA 0.725 5.252 4.527 0.001 0.000 0.335 8 F C 0.334 176.246 175.800 0.188 0.000 1.058 8 F CA -1.364 56.816 58.000 0.301 0.000 0.981 8 F CB 1.726 40.907 39.000 0.302 0.000 1.289 8 F HN -0.197 nan 8.300 nan 0.000 0.490 9 A N 1.308 124.306 122.820 0.296 0.000 2.309 9 A HA 0.591 4.911 4.320 0.001 0.000 0.290 9 A C -0.954 176.673 177.584 0.072 0.000 1.206 9 A CA -0.469 51.572 52.037 0.008 0.000 0.850 9 A CB 0.035 18.930 19.000 -0.174 0.000 1.118 9 A HN 0.478 nan 8.150 nan 0.000 0.523 10 V N 4.095 123.990 119.914 -0.032 0.000 2.364 10 V HA 0.425 4.545 4.120 0.001 0.000 0.272 10 V C 0.207 176.229 176.094 -0.120 0.000 1.036 10 V CA -0.219 61.939 62.300 -0.237 0.000 0.880 10 V CB 0.856 32.478 31.823 -0.335 0.000 0.991 10 V HN 0.702 nan 8.190 nan 0.000 0.460 11 V N 5.290 125.134 119.914 -0.117 0.000 3.074 11 V HA 0.565 4.685 4.120 0.001 0.000 0.314 11 V C -0.264 175.780 176.094 -0.085 0.000 1.117 11 V CA -1.082 61.187 62.300 -0.051 0.000 1.014 11 V CB 2.750 34.590 31.823 0.027 0.000 1.057 11 V HN 0.894 nan 8.190 nan 0.000 0.438 12 K N 2.661 123.009 120.400 -0.088 0.000 2.205 12 K HA 0.660 4.981 4.320 0.001 0.000 0.279 12 K C 0.054 176.624 176.600 -0.050 0.000 1.027 12 K CA 0.183 56.420 56.287 -0.082 0.000 0.932 12 K CB 1.293 33.718 32.500 -0.124 0.000 1.032 12 K HN 0.909 nan 8.250 nan 0.000 0.466 13 A N 3.730 126.539 122.820 -0.018 0.000 2.572 13 A HA -0.074 4.246 4.320 0.001 0.000 0.256 13 A C -0.387 177.198 177.584 0.002 0.000 1.041 13 A CA 0.777 52.820 52.037 0.010 0.000 0.790 13 A CB -0.194 18.819 19.000 0.022 0.000 0.947 13 A HN 0.649 nan 8.150 nan 0.000 0.518 14 K N 1.947 122.361 120.400 0.023 0.000 2.328 14 K HA 0.359 4.680 4.320 0.001 0.000 0.246 14 K C 0.594 177.224 176.600 0.049 0.000 0.955 14 K CA -1.007 55.293 56.287 0.023 0.000 0.817 14 K CB 1.801 34.312 32.500 0.019 0.000 1.208 14 K HN 0.545 nan 8.250 nan 0.000 0.432 15 K N 0.434 120.859 120.400 0.042 0.000 2.025 15 K HA -0.119 4.201 4.320 0.001 0.000 0.207 15 K C 1.889 178.537 176.600 0.079 0.000 1.049 15 K CA 1.367 57.686 56.287 0.052 0.000 0.933 15 K CB -0.267 32.256 32.500 0.037 0.000 0.714 15 K HN 0.652 nan 8.250 nan 0.000 0.438 16 S N 1.034 116.782 115.700 0.079 0.000 2.444 16 S HA -0.159 4.312 4.470 0.001 0.000 0.244 16 S C 1.793 176.511 174.600 0.196 0.000 1.025 16 S CA 1.108 59.376 58.200 0.113 0.000 0.995 16 S CB -0.092 63.157 63.200 0.081 0.000 0.781 16 S HN 0.250 nan 8.310 nan 0.000 0.496 17 L N -0.566 120.773 121.223 0.192 0.000 2.362 17 L HA 0.245 4.586 4.340 0.001 0.000 0.204 17 L C 2.586 179.604 176.870 0.248 0.000 1.060 17 L CA 0.552 55.578 54.840 0.309 0.000 0.827 17 L CB -0.504 41.703 42.059 0.248 0.000 1.027 17 L HN 0.233 nan 8.230 nan 0.000 0.474 18 E N 0.683 120.971 120.200 0.147 0.000 2.058 18 E HA -0.189 4.161 4.350 0.001 0.000 0.194 18 E C 2.214 178.853 176.600 0.065 0.000 0.997 18 E CA 1.118 57.577 56.400 0.097 0.000 0.801 18 E CB 0.006 29.747 29.700 0.069 0.000 0.746 18 E HN 0.287 nan 8.360 nan 0.000 0.450 19 R N 0.337 120.877 120.500 0.068 0.000 2.200 19 R HA -0.057 4.284 4.340 0.001 0.000 0.234 19 R C 1.775 178.076 176.300 0.002 0.000 1.127 19 R CA 0.801 56.924 56.100 0.038 0.000 0.989 19 R CB -0.032 30.298 30.300 0.050 0.000 0.869 19 R HN 0.093 nan 8.270 nan 0.000 0.459 20 R N -0.779 119.717 120.500 -0.005 0.000 2.362 20 R HA 0.120 4.461 4.340 0.001 0.000 0.227 20 R C 1.154 177.217 176.300 -0.396 0.000 0.905 20 R CA 0.705 56.686 56.100 -0.199 0.000 1.067 20 R CB 0.848 31.036 30.300 -0.186 0.000 1.078 20 R HN 0.403 nan 8.270 nan 0.000 0.516 21 G N 1.409 110.106 108.800 -0.171 0.000 2.179 21 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 21 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 21 G C 0.171 175.053 174.900 -0.030 0.000 0.977 21 G CA -0.121 44.910 45.100 -0.116 0.000 0.641 21 G HN 0.308 nan 8.290 nan 0.000 0.533 22 F N 1.766 121.803 119.950 0.146 0.000 2.602 22 F HA 0.365 4.892 4.527 0.001 0.000 0.385 22 F C 1.640 177.529 175.800 0.149 0.000 1.063 22 F CA 1.279 59.391 58.000 0.185 0.000 1.233 22 F CB 0.342 39.469 39.000 0.211 0.000 1.067 22 F HN 0.841 nan 8.300 nan 0.000 0.564 23 G N 2.071 111.083 108.800 0.353 0.000 2.915 23 G HA2 -0.149 3.812 3.960 0.001 0.000 0.337 23 G HA3 -0.149 3.812 3.960 0.001 0.000 0.337 23 G C -1.216 173.769 174.900 0.142 0.000 1.477 23 G CA -0.969 44.262 45.100 0.218 0.000 0.916 23 G HN 0.653 nan 8.290 nan 0.000 0.550 24 V N 1.073 121.035 119.914 0.079 0.000 2.472 24 V HA 0.557 4.677 4.120 0.001 0.000 0.290 24 V C 0.721 176.880 176.094 0.108 0.000 1.037 24 V CA -0.359 61.973 62.300 0.053 0.000 0.908 24 V CB 1.720 33.521 31.823 -0.037 0.000 0.985 24 V HN 0.895 nan 8.190 nan 0.000 0.454 25 K N 4.279 124.734 120.400 0.091 0.000 2.234 25 K HA 0.593 4.913 4.320 0.001 0.000 0.282 25 K C -0.440 176.219 176.600 0.099 0.000 1.039 25 K CA -0.385 55.968 56.287 0.110 0.000 0.928 25 K CB 0.586 33.133 32.500 0.079 0.000 1.039 25 K HN 0.587 nan 8.250 nan 0.000 0.470 26 R N 3.033 123.626 120.500 0.155 0.000 2.631 26 R HA 0.247 4.588 4.340 0.001 0.000 0.289 26 R C -0.058 176.328 176.300 0.143 0.000 1.303 26 R CA 0.117 56.287 56.100 0.117 0.000 0.989 26 R CB 1.509 31.836 30.300 0.046 0.000 1.208 26 R HN 1.007 nan 8.270 nan 0.000 0.461 27 G N 2.509 111.360 108.800 0.085 0.000 2.557 27 G HA2 -0.392 3.569 3.960 0.001 0.000 0.292 27 G HA3 -0.392 3.569 3.960 0.001 0.000 0.292 27 G C 0.252 175.192 174.900 0.066 0.000 1.162 27 G CA 0.542 45.685 45.100 0.072 0.000 0.964 27 G HN 0.687 nan 8.290 nan 0.000 0.541 28 D N 1.125 121.563 120.400 0.064 0.000 2.431 28 D HA 0.233 4.873 4.640 0.001 0.000 0.213 28 D C 0.581 176.901 176.300 0.033 0.000 1.130 28 D CA 0.318 54.342 54.000 0.039 0.000 0.834 28 D CB 0.460 41.273 40.800 0.023 0.000 0.985 28 D HN 0.577 nan 8.370 nan 0.000 0.504 29 K N 0.507 120.945 120.400 0.064 0.000 2.316 29 K HA 0.572 4.892 4.320 0.001 0.000 0.251 29 K C -0.631 176.009 176.600 0.066 0.000 0.934 29 K CA -0.760 55.535 56.287 0.014 0.000 0.802 29 K CB 2.893 35.359 32.500 -0.057 0.000 1.171 29 K HN -0.087 nan 8.250 nan 0.000 0.426 30 I N 2.692 123.263 120.570 0.003 0.000 2.377 30 I HA 0.228 4.398 4.170 0.001 0.000 0.293 30 I C -0.973 175.141 176.117 -0.006 0.000 0.987 30 I CA -0.782 60.567 61.300 0.081 0.000 1.185 30 I CB 0.739 38.798 38.000 0.099 0.000 1.341 30 I HN 0.434 nan 8.210 nan 0.000 0.455 31 Y N 6.717 127.015 120.300 -0.004 0.000 2.367 31 Y HA 0.469 5.019 4.550 0.001 0.000 0.342 31 Y C -0.190 175.660 175.900 -0.083 0.000 0.979 31 Y CA -0.397 57.669 58.100 -0.057 0.000 1.161 31 Y CB 0.886 39.216 38.460 -0.217 0.000 1.155 31 Y HN 0.304 nan 8.280 nan 0.000 0.503 32 L N 4.053 125.377 121.223 0.168 0.000 2.309 32 L HA 0.341 4.682 4.340 0.001 0.000 0.282 32 L C 0.189 177.292 176.870 0.389 0.000 1.036 32 L CA -0.809 54.164 54.840 0.221 0.000 0.806 32 L CB 0.972 43.144 42.059 0.190 0.000 1.220 32 L HN 0.597 nan 8.230 nan 0.000 0.429 33 H N 4.526 123.771 119.070 0.291 0.000 2.652 33 H HA 0.102 4.659 4.556 0.001 0.000 0.349 33 H C -1.805 173.654 175.328 0.220 0.000 1.099 33 H CA -1.357 54.916 56.048 0.375 0.000 1.417 33 H CB 1.999 31.902 29.762 0.236 0.000 1.457 33 H HN 0.349 nan 8.280 nan 0.000 0.568 34 P HA -0.186 nan 4.420 nan 0.000 0.217 34 P C 1.739 179.119 177.300 0.134 0.000 1.151 34 P CA 1.221 64.309 63.100 -0.019 0.000 0.849 34 P CB 0.224 31.574 31.700 -0.583 0.000 0.787 35 L N -0.898 120.493 121.223 0.281 0.000 2.093 35 L HA -0.154 4.187 4.340 0.001 0.000 0.208 35 L C 2.443 179.204 176.870 -0.182 0.000 1.085 35 L CA 1.510 56.395 54.840 0.076 0.000 0.755 35 L CB -0.808 41.151 42.059 -0.168 0.000 0.904 35 L HN 0.005 nan 8.230 nan 0.000 0.435 36 E N -0.413 119.694 120.200 -0.155 0.000 2.051 36 E HA -0.186 4.165 4.350 0.001 0.000 0.192 36 E C 2.244 178.892 176.600 0.080 0.000 0.991 36 E CA 1.328 57.775 56.400 0.079 0.000 0.799 36 E CB -0.085 29.772 29.700 0.263 0.000 0.748 36 E HN 0.209 nan 8.360 nan 0.000 0.449 37 V N 0.981 120.880 119.914 -0.025 0.000 2.219 37 V HA -0.292 3.828 4.120 0.001 0.000 0.248 37 V C 2.359 178.326 176.094 -0.212 0.000 1.053 37 V CA 1.782 63.876 62.300 -0.344 0.000 1.009 37 V CB -0.615 30.988 31.823 -0.366 0.000 0.636 37 V HN 0.153 nan 8.190 nan 0.000 0.445 38 V N -1.005 118.878 119.914 -0.051 0.000 2.469 38 V HA -0.292 3.829 4.120 0.001 0.000 0.251 38 V C 2.175 178.285 176.094 0.026 0.000 1.064 38 V CA 2.352 64.616 62.300 -0.060 0.000 1.066 38 V CB -0.907 30.872 31.823 -0.073 0.000 0.667 38 V HN 0.655 nan 8.190 nan 0.000 0.461 39 Y N 0.706 121.075 120.300 0.115 0.000 2.114 39 Y HA -0.203 4.347 4.550 0.001 0.000 0.284 39 Y C 2.198 178.189 175.900 0.152 0.000 1.143 39 Y CA 1.639 59.930 58.100 0.319 0.000 1.135 39 Y CB -0.443 38.326 38.460 0.516 0.000 0.980 39 Y HN 0.151 nan 8.280 nan 0.000 0.499 40 L N -0.015 121.174 121.223 -0.056 0.000 2.083 40 L HA -0.240 4.100 4.340 0.001 0.000 0.209 40 L C 2.582 179.408 176.870 -0.073 0.000 1.083 40 L CA 1.796 56.527 54.840 -0.182 0.000 0.752 40 L CB -0.679 41.330 42.059 -0.084 0.000 0.899 40 L HN 0.270 nan 8.230 nan 0.000 0.433 41 Q N 0.757 120.567 119.800 0.016 0.000 2.020 41 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 41 Q C 2.110 178.094 176.000 -0.027 0.000 0.982 41 Q CA 1.885 57.705 55.803 0.028 0.000 0.838 41 Q CB -0.238 28.519 28.738 0.032 0.000 0.899 41 Q HN 0.462 nan 8.270 nan 0.000 0.423 42 I N 0.144 120.693 120.570 -0.035 0.000 2.315 42 I HA -0.212 3.958 4.170 0.001 0.000 0.248 42 I C 1.753 177.859 176.117 -0.018 0.000 1.117 42 I CA 0.963 62.259 61.300 -0.007 0.000 1.404 42 I CB -0.158 37.864 38.000 0.038 0.000 1.071 42 I HN 0.116 nan 8.210 nan 0.000 0.419 43 K N 0.964 121.301 120.400 -0.106 0.000 2.486 43 K HA 0.090 4.411 4.320 0.001 0.000 0.194 43 K C 1.043 177.585 176.600 -0.096 0.000 1.033 43 K CA 0.705 56.911 56.287 -0.134 0.000 1.004 43 K CB -0.424 31.873 32.500 -0.338 0.000 0.798 43 K HN 0.410 nan 8.250 nan 0.000 0.495 44 G N 2.417 111.170 108.800 -0.079 0.000 2.350 44 G HA2 -0.251 3.709 3.960 0.001 0.000 0.298 44 G HA3 -0.251 3.709 3.960 0.001 0.000 0.298 44 G C 0.665 175.528 174.900 -0.060 0.000 1.037 44 G CA 0.351 45.420 45.100 -0.052 0.000 1.074 44 G HN 0.361 nan 8.290 nan 0.000 0.511 45 I N -1.262 119.254 120.570 -0.090 0.000 2.703 45 I HA 0.165 4.335 4.170 0.001 0.000 0.259 45 I C 1.285 177.359 176.117 -0.071 0.000 1.151 45 I CA 0.803 62.056 61.300 -0.078 0.000 1.470 45 I CB -0.056 37.876 38.000 -0.113 0.000 1.112 45 I HN 0.263 nan 8.210 nan 0.000 0.437 46 E N -0.148 120.011 120.200 -0.068 0.000 2.442 46 E HA 0.534 4.884 4.350 0.001 0.000 0.261 46 E C -1.052 175.468 176.600 -0.132 0.000 0.935 46 E CA -0.494 55.830 56.400 -0.127 0.000 0.856 46 E CB 1.989 31.579 29.700 -0.184 0.000 1.571 46 E HN -0.148 nan 8.360 nan 0.000 0.431 47 S N -0.629 114.849 115.700 -0.370 0.000 2.535 47 S HA 0.560 5.031 4.470 0.001 0.000 0.272 47 S C -1.588 172.583 174.600 -0.715 0.000 1.149 47 S CA -0.457 57.532 58.200 -0.352 0.000 0.888 47 S CB 0.338 63.350 63.200 -0.313 0.000 1.110 47 S HN 0.423 nan 8.310 nan 0.000 0.463 48 F N 2.244 121.881 119.950 -0.520 0.000 2.838 48 F HA 0.595 5.122 4.527 0.001 0.000 0.329 48 F C 1.133 176.391 175.800 -0.903 0.000 1.116 48 F CA 0.394 58.056 58.000 -0.563 0.000 1.155 48 F CB 1.210 39.989 39.000 -0.368 0.000 1.106 48 F HN 0.923 nan 8.300 nan 0.000 0.538 49 G N 0.035 108.394 108.800 -0.736 0.000 2.302 49 G HA2 0.111 4.071 3.960 0.001 0.000 0.264 49 G HA3 0.111 4.071 3.960 0.001 0.000 0.264 49 G C -1.583 173.199 174.900 -0.196 0.000 1.335 49 G CA -1.123 43.735 45.100 -0.403 0.000 0.982 49 G HN -0.145 nan 8.290 nan 0.000 0.473 50 E N 0.336 120.492 120.200 -0.073 0.000 2.324 50 E HA 0.373 4.724 4.350 0.001 0.000 0.271 50 E C 1.569 178.137 176.600 -0.053 0.000 1.028 50 E CA -0.402 55.976 56.400 -0.036 0.000 0.890 50 E CB 1.264 30.957 29.700 -0.011 0.000 1.004 50 E HN 0.768 nan 8.360 nan 0.000 0.431 51 L N 4.905 126.104 121.223 -0.040 0.000 2.010 51 L HA -0.265 4.076 4.340 0.001 0.000 0.219 51 L C 1.770 178.621 176.870 -0.032 0.000 1.077 51 L CA 2.285 57.104 54.840 -0.035 0.000 0.773 51 L CB -0.689 41.359 42.059 -0.019 0.000 0.892 51 L HN 0.838 nan 8.230 nan 0.000 0.436 52 E N -0.968 119.220 120.200 -0.020 0.000 2.118 52 E HA -0.253 4.097 4.350 0.001 0.000 0.195 52 E C 1.818 178.403 176.600 -0.024 0.000 0.992 52 E CA 1.538 57.928 56.400 -0.016 0.000 0.804 52 E CB -0.098 29.599 29.700 -0.007 0.000 0.741 52 E HN 0.667 nan 8.360 nan 0.000 0.458 53 D N -0.239 120.144 120.400 -0.029 0.000 2.144 53 D HA -0.122 4.519 4.640 0.001 0.000 0.200 53 D C 2.083 178.374 176.300 -0.015 0.000 0.978 53 D CA 0.872 54.856 54.000 -0.027 0.000 0.833 53 D CB 0.197 40.970 40.800 -0.044 0.000 0.961 53 D HN 0.105 nan 8.370 nan 0.000 0.470 54 V N 1.945 121.835 119.914 -0.039 0.000 2.220 54 V HA -0.275 3.846 4.120 0.001 0.000 0.246 54 V C 2.760 178.855 176.094 0.002 0.000 1.049 54 V CA 1.388 63.681 62.300 -0.013 0.000 1.003 54 V CB -0.849 30.935 31.823 -0.065 0.000 0.634 54 V HN 0.157 nan 8.190 nan 0.000 0.444 55 L N 0.581 121.748 121.223 -0.093 0.000 1.978 55 L HA -0.249 4.092 4.340 0.001 0.000 0.218 55 L C 2.681 179.375 176.870 -0.293 0.000 1.075 55 L CA 2.224 56.929 54.840 -0.225 0.000 0.767 55 L CB -1.186 40.825 42.059 -0.081 0.000 0.890 55 L HN 0.352 nan 8.230 nan 0.000 0.434 56 S N -0.866 114.753 115.700 -0.136 0.000 2.374 56 S HA -0.280 4.190 4.470 0.001 0.000 0.227 56 S C 1.489 175.998 174.600 -0.152 0.000 1.037 56 S CA 1.888 60.015 58.200 -0.123 0.000 1.024 56 S CB -0.776 62.395 63.200 -0.047 0.000 0.861 56 S HN 0.606 nan 8.310 nan 0.000 0.456 57 W N 2.749 123.904 121.300 -0.243 0.000 2.333 57 W HA -0.144 4.517 4.660 0.001 0.000 0.316 57 W C 2.517 178.836 176.519 -0.333 0.000 1.215 57 W CA 1.424 58.624 57.345 -0.241 0.000 1.278 57 W CB -0.901 28.436 29.460 -0.206 0.000 1.154 57 W HN 0.240 nan 8.180 nan 0.000 0.486 58 A N 0.338 122.685 122.820 -0.789 0.000 1.892 58 A HA -0.329 3.992 4.320 0.001 0.000 0.218 58 A C 2.047 178.971 177.584 -1.101 0.000 1.188 58 A CA 2.248 53.521 52.037 -1.273 0.000 0.631 58 A CB -1.340 16.965 19.000 -1.158 0.000 0.822 58 A HN 0.596 nan 8.150 nan 0.000 0.447 59 E N 0.239 119.871 120.200 -0.946 0.000 2.110 59 E HA -0.192 4.159 4.350 0.001 0.000 0.193 59 E C 2.134 178.497 176.600 -0.396 0.000 0.988 59 E CA 1.606 57.658 56.400 -0.579 0.000 0.804 59 E CB -0.141 29.349 29.700 -0.350 0.000 0.745 59 E HN 0.761 nan 8.360 nan 0.000 0.458 60 S N 0.018 115.466 115.700 -0.420 0.000 2.447 60 S HA -0.064 4.406 4.470 0.001 0.000 0.233 60 S C 1.819 176.189 174.600 -0.383 0.000 1.006 60 S CA 0.346 58.351 58.200 -0.325 0.000 0.957 60 S CB -0.109 62.932 63.200 -0.265 0.000 0.773 60 S HN 0.190 nan 8.310 nan 0.000 0.507 61 R N 1.147 121.296 120.500 -0.585 0.000 2.080 61 R HA 0.325 4.666 4.340 0.001 0.000 0.222 61 R C 1.262 177.311 176.300 -0.418 0.000 1.107 61 R CA 0.863 56.608 56.100 -0.591 0.000 0.980 61 R CB -0.529 29.196 30.300 -0.958 0.000 0.879 61 R HN 0.674 nan 8.270 nan 0.000 0.439 62 M N -0.454 118.927 119.600 -0.365 0.000 2.690 62 M HA 0.507 4.988 4.480 0.001 0.000 0.302 62 M C -0.985 175.227 176.300 -0.147 0.000 1.234 62 M CA -0.734 54.429 55.300 -0.229 0.000 0.853 62 M CB 2.623 35.119 32.600 -0.174 0.000 1.748 62 M HN -0.272 nan 8.290 nan 0.000 0.469 63 E N 0.533 120.657 120.200 -0.127 0.000 2.283 63 E HA 0.190 4.540 4.350 0.001 0.000 0.271 63 E C -0.896 175.699 176.600 -0.008 0.000 1.031 63 E CA -0.194 56.170 56.400 -0.060 0.000 0.868 63 E CB 0.685 30.350 29.700 -0.058 0.000 1.094 63 E HN 0.790 nan 8.360 nan 0.000 0.401 64 D N 1.457 121.907 120.400 0.084 0.000 2.800 64 D HA -0.230 4.410 4.640 0.001 0.000 0.232 64 D C 0.410 176.857 176.300 0.245 0.000 1.137 64 D CA 0.422 54.533 54.000 0.184 0.000 0.718 64 D CB -1.205 39.776 40.800 0.301 0.000 1.084 64 D HN 0.444 nan 8.370 nan 0.000 0.432 65 F N 1.390 121.367 119.950 0.045 0.000 2.091 65 F HA -0.289 4.239 4.527 0.001 0.000 0.299 65 F C 2.289 178.154 175.800 0.109 0.000 1.103 65 F CA 2.364 60.385 58.000 0.036 0.000 1.228 65 F CB -0.368 38.594 39.000 -0.063 0.000 0.984 65 F HN 0.050 nan 8.300 nan 0.000 0.477 66 S N -0.224 115.421 115.700 -0.092 0.000 2.351 66 S HA -0.216 4.254 4.470 0.001 0.000 0.220 66 S C 1.949 176.556 174.600 0.012 0.000 1.035 66 S CA 1.927 60.041 58.200 -0.144 0.000 1.031 66 S CB -0.864 62.410 63.200 0.122 0.000 0.928 66 S HN 0.535 nan 8.310 nan 0.000 0.433 67 T N 1.225 115.849 114.554 0.117 0.000 2.536 67 T HA -0.209 4.142 4.350 0.001 0.000 0.263 67 T C 1.574 176.300 174.700 0.045 0.000 1.115 67 T CA 2.058 64.218 62.100 0.101 0.000 1.180 67 T CB -0.765 68.147 68.868 0.072 0.000 0.864 67 T HN 0.405 nan 8.240 nan 0.000 0.419 68 Y N -0.225 120.059 120.300 -0.027 0.000 2.403 68 Y HA -0.060 4.491 4.550 0.001 0.000 0.291 68 Y C 2.219 178.082 175.900 -0.063 0.000 1.143 68 Y CA 0.708 58.797 58.100 -0.017 0.000 1.257 68 Y CB -0.482 37.991 38.460 0.023 0.000 0.984 68 Y HN 0.339 nan 8.280 nan 0.000 0.550 69 Y N -0.799 119.363 120.300 -0.231 0.000 2.153 69 Y HA -0.214 4.336 4.550 0.001 0.000 0.289 69 Y C 1.895 177.659 175.900 -0.227 0.000 1.127 69 Y CA 1.212 59.073 58.100 -0.398 0.000 1.131 69 Y CB -1.002 36.864 38.460 -0.989 0.000 0.995 69 Y HN 0.054 nan 8.280 nan 0.000 0.505 70 F N -0.605 119.138 119.950 -0.345 0.000 2.126 70 F HA -0.254 4.274 4.527 0.001 0.000 0.299 70 F C 2.379 177.989 175.800 -0.316 0.000 1.096 70 F CA 1.595 59.373 58.000 -0.369 0.000 1.255 70 F CB -0.803 38.096 39.000 -0.169 0.000 0.997 70 F HN -0.101 nan 8.300 nan 0.000 0.479 71 V N -0.516 119.365 119.914 -0.055 0.000 2.255 71 V HA -0.370 3.750 4.120 0.001 0.000 0.247 71 V C 2.006 178.017 176.094 -0.138 0.000 1.051 71 V CA 2.176 64.422 62.300 -0.091 0.000 1.018 71 V CB -1.131 30.635 31.823 -0.096 0.000 0.641 71 V HN 0.369 nan 8.190 nan 0.000 0.445 72 Y N 0.995 121.154 120.300 -0.235 0.000 2.081 72 Y HA -0.325 4.226 4.550 0.001 0.000 0.280 72 Y C 2.789 178.454 175.900 -0.391 0.000 1.163 72 Y CA 2.502 60.452 58.100 -0.251 0.000 1.135 72 Y CB -0.274 38.103 38.460 -0.138 0.000 0.970 72 Y HN 0.359 nan 8.280 nan 0.000 0.498 73 E N -0.285 119.683 120.200 -0.387 0.000 2.058 73 E HA -0.310 4.040 4.350 0.001 0.000 0.194 73 E C 1.835 178.279 176.600 -0.260 0.000 0.997 73 E CA 1.785 57.944 56.400 -0.401 0.000 0.801 73 E CB -0.374 28.982 29.700 -0.574 0.000 0.746 73 E HN 0.644 nan 8.360 nan 0.000 0.450 74 D N -0.288 119.996 120.400 -0.193 0.000 2.117 74 D HA -0.140 4.500 4.640 0.001 0.000 0.197 74 D C 2.090 178.281 176.300 -0.183 0.000 0.987 74 D CA 1.031 54.966 54.000 -0.108 0.000 0.829 74 D CB 0.015 40.798 40.800 -0.028 0.000 0.961 74 D HN 0.187 nan 8.370 nan 0.000 0.460 75 L N -0.188 120.848 121.223 -0.313 0.000 2.156 75 L HA -0.049 4.292 4.340 0.001 0.000 0.208 75 L C 2.653 179.283 176.870 -0.400 0.000 1.095 75 L CA 0.543 55.140 54.840 -0.405 0.000 0.770 75 L CB -0.239 41.496 42.059 -0.539 0.000 0.914 75 L HN 0.040 nan 8.230 nan 0.000 0.439 76 R N 0.253 120.441 120.500 -0.521 0.000 2.062 76 R HA -0.136 4.204 4.340 0.001 0.000 0.231 76 R C 1.643 177.846 176.300 -0.161 0.000 1.136 76 R CA 1.435 57.260 56.100 -0.458 0.000 0.948 76 R CB -0.686 29.089 30.300 -0.875 0.000 0.845 76 R HN 0.338 nan 8.270 nan 0.000 0.430 77 D N 0.339 120.694 120.400 -0.075 0.000 2.384 77 D HA -0.115 4.526 4.640 0.001 0.000 0.222 77 D C 1.216 177.511 176.300 -0.010 0.000 0.976 77 D CA 0.814 54.838 54.000 0.039 0.000 0.915 77 D CB -0.120 40.727 40.800 0.079 0.000 0.896 77 D HN 0.154 nan 8.370 nan 0.000 0.523 78 R N -0.614 119.843 120.500 -0.073 0.000 2.388 78 R HA 0.246 4.587 4.340 0.001 0.000 0.247 78 R C 1.041 177.297 176.300 -0.073 0.000 0.931 78 R CA 0.322 56.378 56.100 -0.073 0.000 1.082 78 R CB 0.482 30.715 30.300 -0.112 0.000 1.135 78 R HN 0.068 nan 8.270 nan 0.000 0.525 79 G N 0.872 109.633 108.800 -0.064 0.000 2.137 79 G HA2 -0.248 3.712 3.960 0.001 0.000 0.237 79 G HA3 -0.248 3.712 3.960 0.001 0.000 0.237 79 G C -0.455 174.389 174.900 -0.093 0.000 1.002 79 G CA -0.396 44.671 45.100 -0.054 0.000 0.702 79 G HN 0.316 nan 8.290 nan 0.000 0.515 80 N N 0.388 118.999 118.700 -0.148 0.000 2.443 80 N HA 0.325 5.065 4.740 0.001 0.000 0.295 80 N C -0.016 175.359 175.510 -0.225 0.000 1.076 80 N CA -0.424 52.521 53.050 -0.175 0.000 0.919 80 N CB 1.005 39.365 38.487 -0.210 0.000 1.176 80 N HN 0.261 nan 8.380 nan 0.000 0.487 81 K N 1.203 121.487 120.400 -0.193 0.000 2.297 81 K HA 0.291 4.611 4.320 0.001 0.000 0.286 81 K C -0.466 176.017 176.600 -0.195 0.000 1.053 81 K CA -0.389 55.764 56.287 -0.223 0.000 0.940 81 K CB 1.037 33.436 32.500 -0.168 0.000 1.019 81 K HN 0.207 nan 8.250 nan 0.000 0.475 82 V N 3.524 123.298 119.914 -0.234 0.000 2.427 82 V HA 0.253 4.374 4.120 0.001 0.000 0.286 82 V C -0.174 175.932 176.094 0.021 0.000 1.034 82 V CA -0.911 61.298 62.300 -0.152 0.000 0.893 82 V CB 1.375 32.984 31.823 -0.358 0.000 0.982 82 V HN 0.613 nan 8.190 nan 0.000 0.452 83 K N 3.800 124.232 120.400 0.054 0.000 2.123 83 K HA 0.670 4.991 4.320 0.001 0.000 0.259 83 K C -0.754 175.920 176.600 0.124 0.000 0.960 83 K CA -0.344 55.999 56.287 0.094 0.000 0.872 83 K CB 1.530 34.075 32.500 0.076 0.000 1.079 83 K HN 0.547 nan 8.250 nan 0.000 0.440 84 I N 2.364 122.999 120.570 0.108 0.000 2.378 84 I HA 0.310 4.481 4.170 0.001 0.000 0.291 84 I C -0.566 175.619 176.117 0.113 0.000 0.992 84 I CA -0.594 60.751 61.300 0.076 0.000 1.154 84 I CB 1.563 39.497 38.000 -0.110 0.000 1.315 84 I HN 0.387 nan 8.210 nan 0.000 0.448 85 Q N 4.811 124.707 119.800 0.159 0.000 2.483 85 Q HA 0.385 4.725 4.340 0.001 0.000 0.245 85 Q C 0.252 176.392 176.000 0.235 0.000 0.902 85 Q CA 0.002 55.923 55.803 0.197 0.000 0.767 85 Q CB 2.095 30.967 28.738 0.223 0.000 1.341 85 Q HN 0.984 nan 8.270 nan 0.000 0.453 86 G N 3.386 112.294 108.800 0.180 0.000 2.622 86 G HA2 -0.421 3.539 3.960 0.001 0.000 0.307 86 G HA3 -0.421 3.539 3.960 0.001 0.000 0.307 86 G C 0.513 175.440 174.900 0.046 0.000 1.226 86 G CA 0.745 45.928 45.100 0.138 0.000 0.997 86 G HN 0.793 nan 8.290 nan 0.000 0.551 87 E N 0.091 120.245 120.200 -0.076 0.000 2.482 87 E HA 0.253 4.603 4.350 0.001 0.000 0.196 87 E C 0.500 176.983 176.600 -0.195 0.000 1.047 87 E CA 0.280 56.555 56.400 -0.208 0.000 0.869 87 E CB -0.002 29.478 29.700 -0.365 0.000 0.836 87 E HN 0.361 nan 8.360 nan 0.000 0.520 88 F N 1.135 121.113 119.950 0.047 0.000 2.403 88 F HA 0.446 4.973 4.527 0.001 0.000 0.326 88 F C 0.311 176.179 175.800 0.114 0.000 1.081 88 F CA -1.023 56.982 58.000 0.008 0.000 1.041 88 F CB 0.991 39.841 39.000 -0.251 0.000 1.234 88 F HN -0.173 nan 8.300 nan 0.000 0.503 89 L N 2.906 124.332 121.223 0.339 0.000 2.346 89 L HA 0.608 4.948 4.340 0.001 0.000 0.276 89 L C -1.100 175.935 176.870 0.274 0.000 1.006 89 L CA -0.766 54.231 54.840 0.262 0.000 0.817 89 L CB 1.797 43.976 42.059 0.201 0.000 1.272 89 L HN 0.398 nan 8.230 nan 0.000 0.421 90 L N 1.977 123.314 121.223 0.190 0.000 2.381 90 L HA 0.577 4.917 4.340 0.001 0.000 0.274 90 L C 0.427 177.359 176.870 0.103 0.000 0.988 90 L CA -0.481 54.467 54.840 0.179 0.000 0.824 90 L CB 1.849 43.990 42.059 0.137 0.000 1.263 90 L HN 0.704 nan 8.230 nan 0.000 0.410 91 T N -1.257 113.380 114.554 0.138 0.000 3.123 91 T HA 0.275 4.625 4.350 0.001 0.000 0.266 91 T C 1.109 175.843 174.700 0.055 0.000 1.170 91 T CA -0.336 61.794 62.100 0.051 0.000 0.978 91 T CB 0.477 69.367 68.868 0.037 0.000 2.402 91 T HN 0.449 nan 8.240 nan 0.000 0.525 92 K N 0.787 121.207 120.400 0.034 0.000 2.147 92 K HA 0.060 4.381 4.320 0.001 0.000 0.205 92 K C 0.533 177.140 176.600 0.012 0.000 1.049 92 K CA 0.955 57.250 56.287 0.013 0.000 0.936 92 K CB 0.018 32.513 32.500 -0.008 0.000 0.722 92 K HN 0.244 nan 8.250 nan 0.000 0.446 93 K N 0.816 121.235 120.400 0.033 0.000 2.156 93 K HA 0.325 4.646 4.320 0.001 0.000 0.250 93 K C -2.716 173.847 176.600 -0.062 0.000 0.955 93 K CA -2.486 53.758 56.287 -0.072 0.000 0.855 93 K CB 1.232 33.602 32.500 -0.217 0.000 1.101 93 K HN -0.190 nan 8.250 nan 0.000 0.434 94 P HA 0.336 nan 4.420 nan 0.000 0.294 94 P C -1.298 175.885 177.300 -0.195 0.000 1.294 94 P CA -0.445 62.618 63.100 -0.061 0.000 0.827 94 P CB 0.425 32.077 31.700 -0.081 0.000 0.992 95 Y N 1.884 122.259 120.300 0.124 0.000 2.364 95 Y HA 0.490 5.041 4.550 0.001 0.000 0.340 95 Y C 0.002 176.011 175.900 0.182 0.000 0.975 95 Y CA -1.007 57.183 58.100 0.149 0.000 1.089 95 Y CB 1.988 40.517 38.460 0.115 0.000 1.192 95 Y HN 0.170 nan 8.280 nan 0.000 0.454 96 L N 6.709 128.076 121.223 0.241 0.000 2.301 96 L HA 0.644 4.984 4.340 0.001 0.000 0.278 96 L C -2.922 173.890 176.870 -0.097 0.000 1.022 96 L CA -2.462 52.386 54.840 0.013 0.000 0.854 96 L CB 0.852 42.903 42.059 -0.014 0.000 1.226 96 L HN 0.281 nan 8.230 nan 0.000 0.429 97 P HA 0.366 nan 4.420 nan 0.000 0.271 97 P C -0.904 176.173 177.300 -0.371 0.000 1.216 97 P CA 0.164 62.993 63.100 -0.452 0.000 0.771 97 P CB 0.897 32.018 31.700 -0.966 0.000 0.864 98 I N 1.167 121.623 120.570 -0.190 0.000 2.908 98 I HA 0.366 4.537 4.170 0.001 0.000 0.300 98 I C -0.926 175.152 176.117 -0.065 0.000 1.385 98 I CA -0.661 60.578 61.300 -0.102 0.000 1.004 98 I CB 1.997 39.960 38.000 -0.062 0.000 1.309 98 I HN 0.322 nan 8.210 nan 0.000 0.449 99 S N 3.773 119.449 115.700 -0.040 0.000 2.565 99 S HA 0.313 4.783 4.470 0.001 0.000 0.290 99 S C 0.928 175.508 174.600 -0.032 0.000 1.150 99 S CA 0.090 58.273 58.200 -0.029 0.000 1.058 99 S CB 1.622 64.817 63.200 -0.008 0.000 1.032 99 S HN 0.845 nan 8.310 nan 0.000 0.510 100 E N 2.312 122.492 120.200 -0.033 0.000 2.147 100 E HA -0.259 4.091 4.350 0.001 0.000 0.199 100 E C 1.430 178.005 176.600 -0.042 0.000 1.005 100 E CA 1.065 57.444 56.400 -0.035 0.000 0.810 100 E CB -0.214 29.466 29.700 -0.032 0.000 0.736 100 E HN 0.560 nan 8.360 nan 0.000 0.460 101 R N 1.237 121.716 120.500 -0.034 0.000 2.189 101 R HA 0.093 4.434 4.340 0.001 0.000 0.223 101 R C 0.791 177.067 176.300 -0.040 0.000 1.092 101 R CA 0.565 56.645 56.100 -0.033 0.000 0.989 101 R CB -0.329 29.958 30.300 -0.022 0.000 0.876 101 R HN 0.209 nan 8.270 nan 0.000 0.457 102 K N 1.286 121.661 120.400 -0.042 0.000 2.230 102 K HA 0.056 4.377 4.320 0.001 0.000 0.253 102 K C 0.672 177.230 176.600 -0.069 0.000 1.008 102 K CA 0.291 56.550 56.287 -0.046 0.000 0.910 102 K CB 0.647 33.123 32.500 -0.040 0.000 0.994 102 K HN 0.119 nan 8.250 nan 0.000 0.495 103 T N -1.918 112.594 114.554 -0.070 0.000 2.942 103 T HA 0.745 5.095 4.350 0.001 0.000 0.289 103 T C 0.123 174.762 174.700 -0.102 0.000 1.044 103 T CA -0.997 61.046 62.100 -0.095 0.000 1.023 103 T CB 0.913 69.732 68.868 -0.083 0.000 1.123 103 T HN 0.548 nan 8.240 nan 0.000 0.512 104 I N -1.701 118.787 120.570 -0.137 0.000 2.686 104 I HA 0.687 4.858 4.170 0.001 0.000 0.295 104 I C -0.533 175.495 176.117 -0.150 0.000 1.114 104 I CA -1.485 59.736 61.300 -0.131 0.000 1.038 104 I CB 2.248 40.169 38.000 -0.133 0.000 1.238 104 I HN 0.500 nan 8.210 nan 0.000 0.420 105 R N 4.086 124.513 120.500 -0.122 0.000 2.349 105 R HA 0.451 4.791 4.340 0.001 0.000 0.299 105 R C 0.762 176.947 176.300 -0.193 0.000 1.027 105 R CA -0.891 55.126 56.100 -0.139 0.000 0.958 105 R CB 1.351 31.593 30.300 -0.097 0.000 1.047 105 R HN 0.686 nan 8.270 nan 0.000 0.468 106 M N 1.978 121.408 119.600 -0.284 0.000 2.065 106 M HA -0.182 4.298 4.480 0.001 0.000 0.259 106 M C 1.703 177.653 176.300 -0.584 0.000 1.069 106 M CA 2.008 57.040 55.300 -0.447 0.000 1.110 106 M CB -0.817 31.407 32.600 -0.626 0.000 1.328 106 M HN 0.583 nan 8.290 nan 0.000 0.405 107 E N -0.121 119.686 120.200 -0.655 0.000 2.209 107 E HA -0.195 4.156 4.350 0.001 0.000 0.196 107 E C 1.788 178.300 176.600 -0.147 0.000 0.993 107 E CA 1.474 57.638 56.400 -0.393 0.000 0.819 107 E CB -0.633 29.020 29.700 -0.078 0.000 0.745 107 E HN 0.617 nan 8.360 nan 0.000 0.477 108 E N 0.562 120.690 120.200 -0.120 0.000 2.031 108 E HA -0.188 4.162 4.350 0.001 0.000 0.193 108 E C 1.881 178.467 176.600 -0.023 0.000 0.994 108 E CA 1.480 57.852 56.400 -0.046 0.000 0.800 108 E CB 0.035 29.707 29.700 -0.046 0.000 0.752 108 E HN 0.272 nan 8.360 nan 0.000 0.447 109 I N 1.028 121.567 120.570 -0.051 0.000 2.315 109 I HA -0.168 4.002 4.170 0.001 0.000 0.248 109 I C 2.605 178.705 176.117 -0.030 0.000 1.117 109 I CA 1.081 62.373 61.300 -0.013 0.000 1.404 109 I CB -1.669 36.336 38.000 0.008 0.000 1.071 109 I HN 0.127 nan 8.210 nan 0.000 0.419 110 A N 1.052 123.817 122.820 -0.091 0.000 1.892 110 A HA -0.295 4.025 4.320 0.001 0.000 0.218 110 A C 2.301 179.905 177.584 0.033 0.000 1.188 110 A CA 2.311 54.325 52.037 -0.038 0.000 0.631 110 A CB -0.711 18.280 19.000 -0.015 0.000 0.822 110 A HN 0.428 nan 8.150 nan 0.000 0.447 111 E N 0.294 120.520 120.200 0.044 0.000 2.021 111 E HA -0.223 4.127 4.350 0.001 0.000 0.200 111 E C 1.945 178.620 176.600 0.124 0.000 1.015 111 E CA 2.196 58.644 56.400 0.079 0.000 0.824 111 E CB -0.313 29.433 29.700 0.077 0.000 0.762 111 E HN 0.607 nan 8.360 nan 0.000 0.454 112 K N -0.246 120.252 120.400 0.162 0.000 2.113 112 K HA -0.150 4.171 4.320 0.001 0.000 0.208 112 K C 2.129 178.871 176.600 0.236 0.000 1.047 112 K CA 1.258 57.714 56.287 0.282 0.000 0.928 112 K CB -0.293 32.397 32.500 0.316 0.000 0.716 112 K HN 0.251 nan 8.250 nan 0.000 0.446 113 A N 1.227 124.122 122.820 0.125 0.000 2.067 113 A HA -0.109 4.212 4.320 0.001 0.000 0.219 113 A C 1.998 179.619 177.584 0.062 0.000 1.158 113 A CA 0.973 53.056 52.037 0.076 0.000 0.661 113 A CB -0.216 18.789 19.000 0.008 0.000 0.801 113 A HN 0.190 nan 8.150 nan 0.000 0.452 114 R N -0.452 120.084 120.500 0.060 0.000 2.066 114 R HA -0.032 4.309 4.340 0.001 0.000 0.224 114 R C 1.640 177.922 176.300 -0.030 0.000 1.122 114 R CA 1.156 57.269 56.100 0.022 0.000 0.974 114 R CB -0.211 30.106 30.300 0.028 0.000 0.871 114 R HN 0.487 nan 8.270 nan 0.000 0.435 115 N N 0.076 118.762 118.700 -0.022 0.000 2.188 115 N HA -0.108 4.632 4.740 0.001 0.000 0.184 115 N C -0.130 175.064 175.510 -0.527 0.000 1.018 115 N CA 1.138 54.051 53.050 -0.228 0.000 0.858 115 N CB 0.082 38.489 38.487 -0.132 0.000 0.989 115 N HN 0.030 nan 8.380 nan 0.000 0.426 116 F N 1.099 120.945 119.950 -0.173 0.000 2.363 116 F HA 0.226 4.753 4.527 0.001 0.000 0.366 116 F C 0.187 175.888 175.800 -0.164 0.000 1.083 116 F CA -1.628 56.224 58.000 -0.246 0.000 1.176 116 F CB 0.431 39.126 39.000 -0.509 0.000 1.432 116 F HN -0.225 nan 8.300 nan 0.000 0.482 117 D N 2.193 122.569 120.400 -0.038 0.000 2.472 117 D HA -0.012 4.628 4.640 0.001 0.000 0.237 117 D C 0.726 177.003 176.300 -0.039 0.000 1.141 117 D CA 1.097 55.078 54.000 -0.032 0.000 0.875 117 D CB 0.637 41.406 40.800 -0.053 0.000 1.192 117 D HN 0.507 nan 8.370 nan 0.000 0.450 118 E N 0.184 120.358 120.200 -0.043 0.000 2.971 118 E HA -0.243 4.107 4.350 0.001 0.000 0.278 118 E C -0.133 176.401 176.600 -0.110 0.000 1.009 118 E CA 0.169 56.520 56.400 -0.082 0.000 0.862 118 E CB -1.617 28.021 29.700 -0.105 0.000 1.436 118 E HN 0.485 nan 8.360 nan 0.000 0.434 119 L N 0.902 122.088 121.223 -0.062 0.000 2.559 119 L HA 0.012 4.353 4.340 0.001 0.000 0.282 119 L C 0.484 177.302 176.870 -0.087 0.000 1.232 119 L CA 1.109 55.908 54.840 -0.068 0.000 0.885 119 L CB 0.339 42.412 42.059 0.023 0.000 1.131 119 L HN 0.001 nan 8.230 nan 0.000 0.498 120 R N 3.730 124.128 120.500 -0.170 0.000 2.532 120 R HA 0.627 4.967 4.340 0.001 0.000 0.295 120 R C -1.195 175.195 176.300 0.150 0.000 0.968 120 R CA -0.594 55.478 56.100 -0.047 0.000 0.916 120 R CB 1.263 31.418 30.300 -0.241 0.000 1.124 120 R HN 0.563 nan 8.270 nan 0.000 0.463 121 L N 2.150 123.537 121.223 0.274 0.000 2.264 121 L HA 0.481 4.821 4.340 0.001 0.000 0.289 121 L C -0.307 176.756 176.870 0.322 0.000 1.044 121 L CA 0.106 55.120 54.840 0.291 0.000 0.807 121 L CB 1.672 43.951 42.059 0.366 0.000 1.192 121 L HN 0.731 nan 8.230 nan 0.000 0.425 122 A N 4.854 127.803 122.820 0.215 0.000 2.280 122 A HA 0.620 4.940 4.320 0.001 0.000 0.320 122 A C -0.468 177.081 177.584 -0.058 0.000 1.366 122 A CA -0.508 51.544 52.037 0.024 0.000 0.938 122 A CB 0.326 19.361 19.000 0.058 0.000 1.157 122 A HN 0.399 nan 8.150 nan 0.000 0.536 123 V N 3.810 123.701 119.914 -0.038 0.000 2.461 123 V HA 0.241 4.362 4.120 0.001 0.000 0.275 123 V C 0.190 176.221 176.094 -0.105 0.000 1.047 123 V CA -0.278 62.016 62.300 -0.011 0.000 0.955 123 V CB 1.357 33.255 31.823 0.124 0.000 0.988 123 V HN 0.580 nan 8.190 nan 0.000 0.471 124 V N 5.285 125.143 119.914 -0.092 0.000 2.427 124 V HA 0.365 4.486 4.120 0.001 0.000 0.286 124 V C 0.128 176.167 176.094 -0.092 0.000 1.034 124 V CA -0.667 61.566 62.300 -0.111 0.000 0.893 124 V CB 1.510 33.293 31.823 -0.067 0.000 0.982 124 V HN 1.075 nan 8.190 nan 0.000 0.452 125 D N 3.022 123.351 120.400 -0.118 0.000 2.481 125 D HA 0.190 4.831 4.640 0.001 0.000 0.283 125 D C 0.578 176.813 176.300 -0.110 0.000 1.192 125 D CA -0.405 53.539 54.000 -0.093 0.000 1.100 125 D CB 0.679 41.431 40.800 -0.079 0.000 1.166 125 D HN 0.463 nan 8.370 nan 0.000 0.584 126 E N -1.332 118.813 120.200 -0.092 0.000 2.474 126 E HA 0.079 4.429 4.350 0.001 0.000 0.195 126 E C 0.269 176.803 176.600 -0.110 0.000 1.039 126 E CA 0.103 56.453 56.400 -0.084 0.000 0.881 126 E CB 0.282 29.952 29.700 -0.051 0.000 0.970 126 E HN 0.422 nan 8.360 nan 0.000 0.486 127 E N -0.444 119.668 120.200 -0.147 0.000 2.538 127 E HA 0.127 4.478 4.350 0.001 0.000 0.207 127 E C 0.097 176.525 176.600 -0.286 0.000 1.002 127 E CA -0.068 56.234 56.400 -0.162 0.000 0.952 127 E CB 0.783 30.414 29.700 -0.114 0.000 1.031 127 E HN -0.021 nan 8.360 nan 0.000 0.476 128 S N 0.473 115.923 115.700 -0.415 0.000 2.929 128 S HA -0.148 4.322 4.470 0.001 0.000 0.271 128 S C 0.248 174.571 174.600 -0.463 0.000 1.295 128 S CA 0.828 58.573 58.200 -0.759 0.000 1.277 128 S CB -0.827 61.649 63.200 -1.206 0.000 1.557 128 S HN 0.368 nan 8.310 nan 0.000 0.666 129 E N 0.439 120.472 120.200 -0.278 0.000 2.392 129 E HA 0.355 4.705 4.350 0.001 0.000 0.264 129 E C 0.202 176.677 176.600 -0.208 0.000 1.024 129 E CA 0.261 56.543 56.400 -0.197 0.000 0.903 129 E CB 0.482 30.099 29.700 -0.139 0.000 0.963 129 E HN 0.470 nan 8.360 nan 0.000 0.432 130 I N 1.391 121.826 120.570 -0.225 0.000 2.493 130 I HA 0.215 4.385 4.170 0.001 0.000 0.298 130 I C 0.193 176.079 176.117 -0.384 0.000 0.998 130 I CA -0.192 60.895 61.300 -0.355 0.000 1.137 130 I CB 1.915 39.626 38.000 -0.482 0.000 1.310 130 I HN 0.181 nan 8.210 nan 0.000 0.445 131 T N 4.456 118.740 114.554 -0.450 0.000 2.937 131 T HA 0.472 4.823 4.350 0.001 0.000 0.297 131 T C -1.176 173.200 174.700 -0.539 0.000 0.991 131 T CA -0.508 61.348 62.100 -0.406 0.000 0.990 131 T CB 0.545 69.253 68.868 -0.267 0.000 0.991 131 T HN 0.144 nan 8.240 nan 0.000 0.440 132 Y N 2.072 122.169 120.300 -0.339 0.000 2.330 132 Y HA 0.614 5.165 4.550 0.001 0.000 0.336 132 Y C -0.325 175.320 175.900 -0.424 0.000 1.036 132 Y CA -1.093 56.884 58.100 -0.206 0.000 1.125 132 Y CB 0.993 39.447 38.460 -0.010 0.000 1.194 132 Y HN 0.546 nan 8.280 nan 0.000 0.469 133 F N 2.949 123.064 119.950 0.275 0.000 2.403 133 F HA 0.414 4.942 4.527 0.001 0.000 0.355 133 F C 0.332 176.258 175.800 0.211 0.000 1.119 133 F CA -1.053 57.108 58.000 0.268 0.000 1.007 133 F CB 0.915 40.130 39.000 0.358 0.000 1.194 133 F HN 0.302 nan 8.300 nan 0.000 0.443 134 R N 2.465 123.143 120.500 0.297 0.000 2.401 134 R HA 0.365 4.706 4.340 0.001 0.000 0.299 134 R C -1.036 175.382 176.300 0.198 0.000 1.064 134 R CA -0.059 56.144 56.100 0.171 0.000 1.000 134 R CB 1.267 31.628 30.300 0.101 0.000 0.973 134 R HN 0.554 nan 8.270 nan 0.000 0.438 135 V N 7.102 127.052 119.914 0.060 0.000 2.540 135 V HA 0.636 4.756 4.120 0.001 0.000 0.302 135 V C -1.663 174.462 176.094 0.052 0.000 1.035 135 V CA -0.539 61.657 62.300 -0.173 0.000 0.873 135 V CB 1.465 33.006 31.823 -0.469 0.000 0.992 135 V HN 0.785 nan 8.190 nan 0.000 0.428 136 Y N 2.057 122.241 120.300 -0.194 0.000 2.521 136 Y HA 0.624 5.174 4.550 0.001 0.000 0.328 136 Y C -0.772 175.099 175.900 -0.048 0.000 1.151 136 Y CA -1.157 56.890 58.100 -0.088 0.000 1.054 136 Y CB 1.228 39.660 38.460 -0.046 0.000 1.338 136 Y HN 0.630 nan 8.280 nan 0.000 0.453 137 E N 6.162 126.352 120.200 -0.016 0.000 2.159 137 E HA 0.248 4.599 4.350 0.001 0.000 0.272 137 E C -2.248 174.340 176.600 -0.021 0.000 1.138 137 E CA -1.718 54.664 56.400 -0.029 0.000 0.915 137 E CB 0.598 30.331 29.700 0.055 0.000 1.028 137 E HN 0.463 nan 8.360 nan 0.000 0.423 138 P HA 0.077 nan 4.420 nan 0.000 0.274 138 P C -0.886 176.428 177.300 0.023 0.000 1.246 138 P CA -0.309 62.777 63.100 -0.023 0.000 0.795 138 P CB 0.706 32.289 31.700 -0.194 0.000 1.006 139 D N 2.433 122.888 120.400 0.092 0.000 2.352 139 D HA 0.079 4.719 4.640 0.001 0.000 0.245 139 D C 1.208 177.559 176.300 0.086 0.000 1.224 139 D CA -0.211 53.834 54.000 0.076 0.000 0.879 139 D CB 0.775 41.626 40.800 0.085 0.000 1.057 139 D HN 0.128 nan 8.370 nan 0.000 0.491 140 M N 1.323 120.944 119.600 0.035 0.000 2.637 140 M HA -0.008 4.473 4.480 0.001 0.000 0.269 140 M C 0.577 177.017 176.300 0.233 0.000 1.154 140 M CA 0.833 56.208 55.300 0.125 0.000 1.071 140 M CB -0.574 31.968 32.600 -0.097 0.000 1.132 140 M HN 0.349 nan 8.290 nan 0.000 0.512 141 M N 0.575 120.221 119.600 0.077 0.000 3.988 141 M HA -0.117 4.363 4.480 0.001 0.000 0.157 141 M C 0.349 176.344 176.300 -0.508 0.000 1.524 141 M CA 0.515 55.707 55.300 -0.181 0.000 1.079 141 M CB -2.889 29.665 32.600 -0.077 0.000 1.342 141 M HN 0.585 nan 8.290 nan 0.000 0.256 142 G N 2.590 110.669 108.800 -1.202 0.000 2.553 142 G HA2 0.477 4.438 3.960 0.001 0.000 0.278 142 G HA3 0.477 4.438 3.960 0.001 0.000 0.278 142 G C 0.442 175.064 174.900 -0.463 0.000 1.349 142 G CA -0.276 44.171 45.100 -1.088 0.000 1.037 142 G HN 0.763 nan 8.290 nan 0.000 0.508 143 E N -1.327 118.691 120.200 -0.303 0.000 2.846 143 E HA 0.064 4.414 4.350 0.001 0.000 0.211 143 E C -0.040 176.495 176.600 -0.108 0.000 0.975 143 E CA -0.173 56.128 56.400 -0.164 0.000 1.211 143 E CB 0.948 30.578 29.700 -0.116 0.000 1.052 143 E HN 0.389 nan 8.360 nan 0.000 0.487 144 Q N 2.921 122.652 119.800 -0.115 0.000 2.324 144 Q HA 0.042 4.382 4.340 0.001 0.000 0.257 144 Q C -0.746 175.247 176.000 -0.012 0.000 1.080 144 Q CA 0.061 55.840 55.803 -0.039 0.000 0.907 144 Q CB 0.284 29.013 28.738 -0.014 0.000 1.274 144 Q HN -0.056 nan 8.270 nan 0.000 0.434 145 K N 4.020 124.427 120.400 0.012 0.000 2.276 145 K HA 0.235 4.556 4.320 0.001 0.000 0.285 145 K C -0.638 176.012 176.600 0.083 0.000 1.062 145 K CA -0.402 55.904 56.287 0.031 0.000 0.918 145 K CB 0.719 33.232 32.500 0.022 0.000 1.055 145 K HN 0.624 nan 8.250 nan 0.000 0.477 146 E N 2.359 122.606 120.200 0.079 0.000 2.265 146 E HA 0.197 4.547 4.350 0.001 0.000 0.262 146 E C -1.027 175.559 176.600 -0.023 0.000 0.889 146 E CA -0.855 55.597 56.400 0.087 0.000 0.789 146 E CB 1.484 31.257 29.700 0.121 0.000 1.221 146 E HN 0.319 nan 8.360 nan 0.000 0.414 147 E N 4.117 124.302 120.200 -0.024 0.000 2.014 147 E HA 0.247 4.597 4.350 0.001 0.000 0.275 147 E C -0.472 175.999 176.600 -0.216 0.000 0.997 147 E CA -0.472 55.888 56.400 -0.066 0.000 0.804 147 E CB 1.140 30.851 29.700 0.017 0.000 1.090 147 E HN 0.550 nan 8.360 nan 0.000 0.401 148 L N 5.249 126.297 121.223 -0.293 0.000 2.331 148 L HA 0.248 4.589 4.340 0.001 0.000 0.278 148 L C -1.711 175.052 176.870 -0.178 0.000 1.106 148 L CA -1.741 52.851 54.840 -0.415 0.000 0.824 148 L CB 0.261 42.109 42.059 -0.351 0.000 1.142 148 L HN 0.169 nan 8.230 nan 0.000 0.443 149 P HA -0.060 nan 4.420 nan 0.000 0.267 149 P C -0.677 176.605 177.300 -0.031 0.000 1.201 149 P CA -0.184 62.921 63.100 0.008 0.000 0.775 149 P CB 0.573 32.330 31.700 0.096 0.000 0.854 150 E N 1.229 121.421 120.200 -0.014 0.000 2.223 150 E HA 0.350 4.701 4.350 0.001 0.000 0.282 150 E C -0.073 176.521 176.600 -0.011 0.000 1.046 150 E CA -0.262 56.125 56.400 -0.023 0.000 0.857 150 E CB -0.259 29.432 29.700 -0.015 0.000 1.055 150 E HN 0.378 nan 8.360 nan 0.000 0.409 151 I N 0.292 120.848 120.570 -0.023 0.000 2.934 151 I HA 0.921 5.091 4.170 0.001 0.000 0.306 151 I C -1.163 174.945 176.117 -0.016 0.000 1.110 151 I CA -1.266 60.028 61.300 -0.010 0.000 1.019 151 I CB 2.356 40.353 38.000 -0.005 0.000 1.227 151 I HN 0.476 nan 8.210 nan 0.000 0.434 152 A N 2.489 125.306 122.820 -0.005 0.000 2.414 152 A HA 0.971 5.292 4.320 0.001 0.000 0.306 152 A C -0.450 177.134 177.584 -0.001 0.000 1.054 152 A CA -0.240 51.793 52.037 -0.007 0.000 0.724 152 A CB 1.528 20.525 19.000 -0.005 0.000 1.267 152 A HN 1.259 nan 8.150 nan 0.000 0.418 153 G N -0.603 108.195 108.800 -0.003 0.000 2.725 153 G HA2 0.740 4.700 3.960 0.001 0.000 0.288 153 G HA3 0.740 4.700 3.960 0.001 0.000 0.288 153 G C -0.861 174.039 174.900 -0.001 0.000 1.399 153 G CA 0.033 45.135 45.100 0.003 0.000 0.859 153 G HN 1.868 nan 8.290 nan 0.000 0.479 154 V N -1.454 118.462 119.914 0.004 0.000 2.581 154 V HA 0.764 4.885 4.120 0.001 0.000 0.303 154 V C -0.378 175.718 176.094 0.005 0.000 1.041 154 V CA -1.222 61.078 62.300 0.000 0.000 0.907 154 V CB 1.524 33.347 31.823 -0.001 0.000 0.994 154 V HN 0.716 nan 8.190 nan 0.000 0.442 155 L N 4.223 125.443 121.223 -0.004 0.000 2.342 155 L HA 0.547 4.887 4.340 0.001 0.000 0.285 155 L C 0.594 177.467 176.870 0.005 0.000 1.095 155 L CA 0.670 55.507 54.840 -0.004 0.000 0.843 155 L CB 0.792 42.834 42.059 -0.027 0.000 1.201 155 L HN 0.980 nan 8.230 nan 0.000 0.445 156 S N 4.124 119.842 115.700 0.030 0.000 2.457 156 S HA 0.272 4.743 4.470 0.001 0.000 0.216 156 S C -0.369 174.266 174.600 0.058 0.000 1.392 156 S CA -0.659 57.561 58.200 0.034 0.000 1.102 156 S CB -0.683 62.538 63.200 0.035 0.000 1.114 156 S HN 0.845 nan 8.310 nan 0.000 0.484 157 D N 3.717 124.130 120.400 0.022 0.000 6.300 157 D HA -0.222 4.419 4.640 0.001 0.000 0.165 157 D C 0.533 176.854 176.300 0.034 0.000 0.931 157 D CA 1.911 55.917 54.000 0.010 0.000 0.991 157 D CB -0.377 40.430 40.800 0.012 0.000 1.300 157 D HN 0.814 nan 8.370 nan 0.000 0.730 158 E N 0.171 120.330 120.200 -0.068 0.000 3.975 158 E HA -0.304 4.047 4.350 0.001 0.000 0.342 158 E C -0.431 175.873 176.600 -0.494 0.000 0.677 158 E CA 1.415 57.681 56.400 -0.224 0.000 1.238 158 E CB -1.213 28.396 29.700 -0.152 0.000 1.665 158 E HN 0.666 nan 8.360 nan 0.000 0.429 159 Y N -1.021 119.253 120.300 -0.044 0.000 2.544 159 Y HA 0.494 5.044 4.550 0.001 0.000 0.342 159 Y C -0.081 175.800 175.900 -0.031 0.000 1.062 159 Y CA -0.898 57.184 58.100 -0.031 0.000 1.023 159 Y CB 1.871 40.316 38.460 -0.026 0.000 1.308 159 Y HN -0.193 nan 8.280 nan 0.000 0.457 160 V N 4.618 124.610 119.914 0.130 0.000 2.394 160 V HA 0.424 4.544 4.120 0.001 0.000 0.282 160 V C -0.224 175.920 176.094 0.084 0.000 1.031 160 V CA -0.646 61.696 62.300 0.071 0.000 0.881 160 V CB 1.090 32.929 31.823 0.028 0.000 0.982 160 V HN 0.522 nan 8.190 nan 0.000 0.451 161 I N 4.196 124.797 120.570 0.052 0.000 2.359 161 I HA 0.515 4.686 4.170 0.001 0.000 0.294 161 I C 0.180 176.312 176.117 0.024 0.000 0.987 161 I CA -0.025 61.295 61.300 0.033 0.000 1.225 161 I CB 1.868 39.876 38.000 0.013 0.000 1.366 161 I HN 0.586 nan 8.210 nan 0.000 0.466 162 T N 4.295 118.865 114.554 0.027 0.000 2.900 162 T HA 0.344 4.695 4.350 0.001 0.000 0.295 162 T C 0.453 175.169 174.700 0.027 0.000 1.044 162 T CA -0.669 61.447 62.100 0.027 0.000 0.995 162 T CB 1.603 70.492 68.868 0.035 0.000 1.072 162 T HN 0.648 nan 8.240 nan 0.000 0.473 163 K N 1.767 122.181 120.400 0.024 0.000 2.361 163 K HA 0.089 4.409 4.320 0.001 0.000 0.196 163 K C 0.248 176.871 176.600 0.039 0.000 1.039 163 K CA 0.306 56.608 56.287 0.024 0.000 1.001 163 K CB 0.204 32.714 32.500 0.017 0.000 0.795 163 K HN 0.472 nan 8.250 nan 0.000 0.495 164 Q N 1.297 121.126 119.800 0.048 0.000 2.641 164 Q HA -0.013 4.328 4.340 0.001 0.000 0.225 164 Q C 0.812 176.872 176.000 0.100 0.000 1.309 164 Q CA 0.220 56.063 55.803 0.066 0.000 0.935 164 Q CB 0.198 28.972 28.738 0.060 0.000 1.557 164 Q HN 0.215 nan 8.270 nan 0.000 0.563 165 T N -2.287 112.328 114.554 0.102 0.000 3.025 165 T HA -0.148 4.203 4.350 0.001 0.000 0.270 165 T C 1.302 176.122 174.700 0.201 0.000 1.126 165 T CA 0.702 62.889 62.100 0.144 0.000 1.105 165 T CB 0.112 69.051 68.868 0.119 0.000 0.884 165 T HN 0.395 nan 8.240 nan 0.000 0.522 166 E N 0.760 121.061 120.200 0.167 0.000 2.085 166 E HA -0.094 4.257 4.350 0.001 0.000 0.194 166 E C 1.938 178.693 176.600 0.258 0.000 0.994 166 E CA 0.945 57.447 56.400 0.170 0.000 0.801 166 E CB -0.358 29.438 29.700 0.160 0.000 0.743 166 E HN 0.498 nan 8.360 nan 0.000 0.453 167 I N 0.142 120.897 120.570 0.308 0.000 2.530 167 I HA -0.247 3.924 4.170 0.001 0.000 0.257 167 I C 1.835 178.242 176.117 0.483 0.000 1.179 167 I CA 1.018 62.559 61.300 0.403 0.000 1.440 167 I CB -0.156 37.985 38.000 0.236 0.000 1.087 167 I HN 0.036 nan 8.210 nan 0.000 0.440 168 F N -0.559 119.538 119.950 0.245 0.000 2.514 168 F HA -0.006 4.522 4.527 0.001 0.000 0.281 168 F C 2.605 178.526 175.800 0.202 0.000 1.060 168 F CA 0.877 59.018 58.000 0.235 0.000 1.397 168 F CB -0.504 38.600 39.000 0.173 0.000 1.129 168 F HN 0.057 nan 8.300 nan 0.000 0.620 169 S N 0.432 116.278 115.700 0.244 0.000 2.382 169 S HA -0.184 4.287 4.470 0.001 0.000 0.228 169 S C 2.041 176.570 174.600 -0.118 0.000 1.027 169 S CA 1.308 59.547 58.200 0.064 0.000 0.991 169 S CB -0.463 62.814 63.200 0.129 0.000 0.823 169 S HN 0.469 nan 8.310 nan 0.000 0.469 170 R N 0.319 120.733 120.500 -0.143 0.000 2.062 170 R HA 0.223 4.564 4.340 0.001 0.000 0.218 170 R C 1.050 177.086 176.300 -0.439 0.000 1.161 170 R CA 0.911 56.766 56.100 -0.408 0.000 0.994 170 R CB -0.378 29.507 30.300 -0.691 0.000 0.888 170 R HN 0.495 nan 8.270 nan 0.000 0.442 171 Y N -0.707 119.661 120.300 0.113 0.000 2.524 171 Y HA 0.293 4.844 4.550 0.001 0.000 0.266 171 Y C -0.227 175.764 175.900 0.152 0.000 1.180 171 Y CA -0.313 57.890 58.100 0.173 0.000 1.244 171 Y CB -0.062 38.605 38.460 0.347 0.000 1.125 171 Y HN 0.150 nan 8.280 nan 0.000 0.524 172 F N -0.970 118.926 119.950 -0.091 0.000 3.069 172 F HA -0.405 4.122 4.527 0.001 0.000 0.285 172 F C -0.691 175.074 175.800 -0.057 0.000 0.827 172 F CA -0.453 57.355 58.000 -0.320 0.000 1.108 172 F CB -1.536 37.219 39.000 -0.407 0.000 1.252 172 F HN 0.014 nan 8.300 nan 0.000 0.483 173 Y N 0.876 121.239 120.300 0.105 0.000 2.326 173 Y HA 0.443 4.993 4.550 0.001 0.000 0.333 173 Y C 1.337 177.369 175.900 0.220 0.000 1.240 173 Y CA 1.038 59.215 58.100 0.128 0.000 1.365 173 Y CB 0.322 38.910 38.460 0.212 0.000 1.289 173 Y HN 0.369 nan 8.280 nan 0.000 0.548 174 G N 1.321 110.304 108.800 0.305 0.000 2.564 174 G HA2 -0.138 3.823 3.960 0.001 0.000 0.273 174 G HA3 -0.138 3.823 3.960 0.001 0.000 0.273 174 G C -0.513 174.501 174.900 0.189 0.000 1.242 174 G CA -0.085 45.160 45.100 0.242 0.000 0.951 174 G HN 1.339 nan 8.290 nan 0.000 0.564 175 S N -1.232 114.456 115.700 -0.020 0.000 2.564 175 S HA 0.648 5.118 4.470 0.001 0.000 0.274 175 S C -0.744 173.472 174.600 -0.639 0.000 1.124 175 S CA 0.399 58.388 58.200 -0.351 0.000 0.869 175 S CB 2.364 65.475 63.200 -0.149 0.000 1.105 175 S HN 1.216 nan 8.310 nan 0.000 0.472 176 E N 1.543 121.083 120.200 -1.100 0.000 2.167 176 E HA 0.280 4.631 4.350 0.001 0.000 0.247 176 E C 0.833 177.220 176.600 -0.354 0.000 0.961 176 E CA -0.533 55.449 56.400 -0.696 0.000 0.797 176 E CB 0.377 29.611 29.700 -0.777 0.000 1.182 176 E HN 0.755 nan 8.360 nan 0.000 0.437 177 K N 2.310 122.567 120.400 -0.237 0.000 2.167 177 K HA 0.128 4.448 4.320 0.001 0.000 0.203 177 K C 0.948 177.485 176.600 -0.105 0.000 1.052 177 K CA 0.896 57.090 56.287 -0.156 0.000 0.956 177 K CB 0.421 32.831 32.500 -0.150 0.000 0.735 177 K HN 0.330 nan 8.250 nan 0.000 0.451 178 G N 1.170 109.913 108.800 -0.094 0.000 3.407 178 G HA2 0.074 4.034 3.960 0.001 0.000 0.187 178 G HA3 0.074 4.034 3.960 0.001 0.000 0.187 178 G C -0.757 174.118 174.900 -0.041 0.000 1.262 178 G CA 0.129 45.195 45.100 -0.057 0.000 0.808 178 G HN 0.322 nan 8.290 nan 0.000 0.687 179 D N 0.052 120.438 120.400 -0.023 0.000 2.501 179 D HA 0.235 4.875 4.640 0.001 0.000 0.226 179 D C 0.197 176.497 176.300 -0.001 0.000 1.198 179 D CA -0.194 53.804 54.000 -0.003 0.000 0.830 179 D CB 0.097 40.900 40.800 0.005 0.000 1.014 179 D HN 0.259 nan 8.370 nan 0.000 0.496 180 L N -2.212 118.999 121.223 -0.020 0.000 2.388 180 L HA 0.743 5.084 4.340 0.001 0.000 0.264 180 L C -0.624 176.221 176.870 -0.041 0.000 0.998 180 L CA -1.588 53.244 54.840 -0.014 0.000 0.817 180 L CB 1.621 43.673 42.059 -0.012 0.000 1.338 180 L HN -0.275 nan 8.230 nan 0.000 0.414 181 V N 0.742 120.646 119.914 -0.015 0.000 2.398 181 V HA 0.631 4.751 4.120 0.001 0.000 0.286 181 V C 0.292 176.384 176.094 -0.003 0.000 1.026 181 V CA -0.205 62.076 62.300 -0.032 0.000 0.868 181 V CB 1.755 33.609 31.823 0.051 0.000 0.982 181 V HN 1.000 nan 8.190 nan 0.000 0.443 182 T N 4.226 118.760 114.554 -0.033 0.000 2.780 182 T HA 0.688 5.039 4.350 0.001 0.000 0.294 182 T C -0.558 174.232 174.700 0.150 0.000 0.949 182 T CA -0.485 61.631 62.100 0.026 0.000 1.074 182 T CB 0.548 69.340 68.868 -0.126 0.000 0.910 182 T HN 0.349 nan 8.240 nan 0.000 0.501 183 L N 3.668 125.017 121.223 0.209 0.000 2.296 183 L HA 0.426 4.767 4.340 0.001 0.000 0.286 183 L C 1.013 178.010 176.870 0.212 0.000 1.023 183 L CA -1.015 53.953 54.840 0.215 0.000 0.812 183 L CB 1.693 43.838 42.059 0.142 0.000 1.223 183 L HN 0.965 nan 8.230 nan 0.000 0.421 184 S N 2.668 118.463 115.700 0.159 0.000 2.559 184 S HA 0.073 4.543 4.470 0.001 0.000 0.282 184 S C 1.332 175.874 174.600 -0.096 0.000 1.336 184 S CA -0.496 57.651 58.200 -0.088 0.000 1.037 184 S CB 0.577 63.773 63.200 -0.007 0.000 0.853 184 S HN 0.565 nan 8.310 nan 0.000 0.523 185 L N 1.913 123.012 121.223 -0.206 0.000 1.990 185 L HA -0.160 4.180 4.340 0.001 0.000 0.213 185 L C 2.611 179.454 176.870 -0.044 0.000 1.072 185 L CA 1.907 56.647 54.840 -0.167 0.000 0.755 185 L CB -0.755 41.132 42.059 -0.287 0.000 0.889 185 L HN 0.754 nan 8.230 nan 0.000 0.432 186 I N -0.150 120.477 120.570 0.095 0.000 2.194 186 I HA -0.342 3.828 4.170 0.001 0.000 0.246 186 I C 2.513 178.588 176.117 -0.070 0.000 1.093 186 I CA 1.701 63.093 61.300 0.154 0.000 1.355 186 I CB 0.010 38.076 38.000 0.110 0.000 1.046 186 I HN 0.299 nan 8.210 nan 0.000 0.413 187 E N -0.389 119.778 120.200 -0.055 0.000 2.072 187 E HA -0.162 4.189 4.350 0.001 0.000 0.190 187 E C 2.274 178.957 176.600 0.138 0.000 0.982 187 E CA 1.337 57.794 56.400 0.095 0.000 0.803 187 E CB -0.036 29.817 29.700 0.254 0.000 0.755 187 E HN 0.430 nan 8.360 nan 0.000 0.453 188 S N 1.162 116.896 115.700 0.057 0.000 2.359 188 S HA -0.137 4.333 4.470 0.001 0.000 0.224 188 S C 1.917 176.523 174.600 0.010 0.000 1.035 188 S CA 0.714 58.924 58.200 0.017 0.000 1.018 188 S CB -0.209 62.976 63.200 -0.025 0.000 0.876 188 S HN 0.245 nan 8.310 nan 0.000 0.448 189 L N -0.004 121.214 121.223 -0.008 0.000 2.046 189 L HA -0.154 4.186 4.340 0.001 0.000 0.208 189 L C 2.317 179.252 176.870 0.109 0.000 1.077 189 L CA 1.716 56.516 54.840 -0.068 0.000 0.747 189 L CB -0.437 41.448 42.059 -0.289 0.000 0.896 189 L HN 0.387 nan 8.230 nan 0.000 0.432 190 Y N 0.702 121.113 120.300 0.185 0.000 2.097 190 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 190 Y C 2.333 178.333 175.900 0.166 0.000 1.152 190 Y CA 1.859 60.164 58.100 0.342 0.000 1.136 190 Y CB -0.383 38.336 38.460 0.432 0.000 0.975 190 Y HN 0.083 nan 8.280 nan 0.000 0.498 191 L N -0.958 120.240 121.223 -0.041 0.000 2.217 191 L HA -0.136 4.204 4.340 0.001 0.000 0.211 191 L C 2.336 179.115 176.870 -0.152 0.000 1.107 191 L CA 0.702 55.419 54.840 -0.205 0.000 0.783 191 L CB -0.564 41.390 42.059 -0.175 0.000 0.919 191 L HN 0.291 nan 8.230 nan 0.000 0.442 192 L N 0.112 121.287 121.223 -0.080 0.000 1.988 192 L HA -0.201 4.139 4.340 0.001 0.000 0.207 192 L C 2.041 178.875 176.870 -0.060 0.000 1.071 192 L CA 1.819 56.621 54.840 -0.063 0.000 0.744 192 L CB -0.476 41.556 42.059 -0.046 0.000 0.893 192 L HN 0.144 nan 8.230 nan 0.000 0.433 193 D N -0.581 119.803 120.400 -0.026 0.000 2.280 193 D HA -0.210 4.431 4.640 0.001 0.000 0.206 193 D C 2.036 178.294 176.300 -0.071 0.000 0.988 193 D CA 1.121 55.123 54.000 0.003 0.000 0.886 193 D CB -0.070 40.813 40.800 0.137 0.000 0.914 193 D HN 0.221 nan 8.370 nan 0.000 0.473 194 L N -0.682 120.433 121.223 -0.179 0.000 2.418 194 L HA 0.185 4.525 4.340 0.001 0.000 0.218 194 L C 1.484 178.273 176.870 -0.135 0.000 1.125 194 L CA 0.939 55.647 54.840 -0.220 0.000 0.835 194 L CB -0.074 41.752 42.059 -0.389 0.000 0.953 194 L HN 0.187 nan 8.230 nan 0.000 0.454 195 G N -0.675 108.061 108.800 -0.106 0.000 2.160 195 G HA2 -0.273 3.687 3.960 0.001 0.000 0.244 195 G HA3 -0.273 3.687 3.960 0.001 0.000 0.244 195 G C 1.090 175.940 174.900 -0.084 0.000 1.022 195 G CA 0.594 45.648 45.100 -0.076 0.000 0.741 195 G HN 0.300 nan 8.290 nan 0.000 0.508 196 K N -1.003 119.330 120.400 -0.110 0.000 2.399 196 K HA 0.297 4.617 4.320 0.001 0.000 0.196 196 K C 1.076 177.622 176.600 -0.091 0.000 1.117 196 K CA -0.227 55.995 56.287 -0.108 0.000 0.965 196 K CB 0.706 33.116 32.500 -0.151 0.000 0.983 196 K HN 0.446 nan 8.250 nan 0.000 0.531 197 L N 3.383 124.551 121.223 -0.092 0.000 2.260 197 L HA 0.227 4.568 4.340 0.001 0.000 0.289 197 L C -0.465 176.376 176.870 -0.049 0.000 1.057 197 L CA -0.129 54.671 54.840 -0.066 0.000 0.811 197 L CB 0.623 42.643 42.059 -0.065 0.000 1.184 197 L HN 0.114 nan 8.230 nan 0.000 0.429 198 N N 5.663 124.341 118.700 -0.036 0.000 2.437 198 N HA 0.082 4.822 4.740 0.001 0.000 0.243 198 N C -0.868 174.628 175.510 -0.024 0.000 1.041 198 N CA -0.655 52.378 53.050 -0.028 0.000 0.940 198 N CB 1.028 39.502 38.487 -0.022 0.000 1.133 198 N HN 0.476 nan 8.380 nan 0.000 0.506 199 L N 6.216 127.423 121.223 -0.027 0.000 2.334 199 L HA 0.184 4.524 4.340 0.001 0.000 0.286 199 L C 1.278 178.135 176.870 -0.021 0.000 1.108 199 L CA -0.014 54.811 54.840 -0.025 0.000 0.875 199 L CB 0.328 42.368 42.059 -0.033 0.000 1.246 199 L HN 0.607 nan 8.230 nan 0.000 0.439 200 L N 3.174 124.387 121.223 -0.016 0.000 1.989 200 L HA -0.188 4.152 4.340 0.001 0.000 0.211 200 L C 1.257 178.118 176.870 -0.015 0.000 1.071 200 L CA 1.448 56.280 54.840 -0.014 0.000 0.749 200 L CB -0.384 41.669 42.059 -0.010 0.000 0.890 200 L HN 0.845 nan 8.230 nan 0.000 0.431 201 N N -0.523 118.167 118.700 -0.016 0.000 2.321 201 N HA 0.331 5.072 4.740 0.001 0.000 0.242 201 N C -0.308 175.188 175.510 -0.023 0.000 1.141 201 N CA 0.418 53.458 53.050 -0.017 0.000 0.864 201 N CB 0.835 39.313 38.487 -0.015 0.000 1.100 201 N HN 0.211 nan 8.380 nan 0.000 0.510 202 A N -0.147 122.657 122.820 -0.026 0.000 2.515 202 A HA 0.524 4.845 4.320 0.001 0.000 0.292 202 A C -1.892 175.671 177.584 -0.034 0.000 1.065 202 A CA -0.667 51.351 52.037 -0.033 0.000 0.641 202 A CB 0.590 19.565 19.000 -0.041 0.000 1.306 202 A HN 0.314 nan 8.150 nan 0.000 0.441 203 D N -0.717 119.660 120.400 -0.039 0.000 2.712 203 D HA 0.494 5.134 4.640 0.001 0.000 0.252 203 D C 0.965 177.235 176.300 -0.049 0.000 1.123 203 D CA -0.672 53.305 54.000 -0.038 0.000 1.109 203 D CB 0.296 41.079 40.800 -0.030 0.000 1.313 203 D HN 0.315 nan 8.370 nan 0.000 0.629 204 R N -0.271 120.203 120.500 -0.043 0.000 2.103 204 R HA -0.138 4.203 4.340 0.001 0.000 0.234 204 R C 1.719 177.982 176.300 -0.062 0.000 1.132 204 R CA 1.506 57.575 56.100 -0.051 0.000 0.925 204 R CB -0.627 29.655 30.300 -0.029 0.000 0.842 204 R HN 0.578 nan 8.270 nan 0.000 0.430 205 E N 0.513 120.685 120.200 -0.046 0.000 2.114 205 E HA -0.234 4.116 4.350 0.001 0.000 0.199 205 E C 1.875 178.435 176.600 -0.066 0.000 1.008 205 E CA 1.312 57.684 56.400 -0.047 0.000 0.810 205 E CB -0.176 29.505 29.700 -0.032 0.000 0.739 205 E HN 0.298 nan 8.360 nan 0.000 0.456 206 E N 0.889 121.050 120.200 -0.065 0.000 2.047 206 E HA -0.093 4.258 4.350 0.001 0.000 0.191 206 E C 2.220 178.755 176.600 -0.109 0.000 0.987 206 E CA 0.616 56.971 56.400 -0.075 0.000 0.799 206 E CB -0.431 29.233 29.700 -0.060 0.000 0.752 206 E HN 0.194 nan 8.360 nan 0.000 0.449 207 L N -0.321 120.830 121.223 -0.120 0.000 1.955 207 L HA -0.227 4.113 4.340 0.001 0.000 0.213 207 L C 2.364 179.082 176.870 -0.254 0.000 1.072 207 L CA 1.699 56.436 54.840 -0.173 0.000 0.755 207 L CB -0.473 41.492 42.059 -0.156 0.000 0.888 207 L HN 0.141 nan 8.230 nan 0.000 0.432 208 V N -0.330 119.450 119.914 -0.224 0.000 2.252 208 V HA -0.361 3.759 4.120 0.001 0.000 0.249 208 V C 2.577 178.515 176.094 -0.259 0.000 1.056 208 V CA 1.986 64.128 62.300 -0.264 0.000 1.022 208 V CB -0.888 30.866 31.823 -0.114 0.000 0.641 208 V HN 0.463 nan 8.190 nan 0.000 0.445 209 K N 0.194 120.498 120.400 -0.161 0.000 2.032 209 K HA -0.263 4.058 4.320 0.001 0.000 0.218 209 K C 2.419 178.922 176.600 -0.161 0.000 1.054 209 K CA 2.001 58.212 56.287 -0.126 0.000 0.941 209 K CB -0.349 32.098 32.500 -0.088 0.000 0.720 209 K HN 0.345 nan 8.250 nan 0.000 0.449 210 R N -0.245 120.144 120.500 -0.185 0.000 2.083 210 R HA -0.123 4.218 4.340 0.001 0.000 0.237 210 R C 2.378 178.523 176.300 -0.259 0.000 1.137 210 R CA 1.362 57.349 56.100 -0.189 0.000 0.951 210 R CB -0.714 29.480 30.300 -0.178 0.000 0.851 210 R HN 0.341 nan 8.270 nan 0.000 0.434 211 A N 0.998 123.557 122.820 -0.435 0.000 1.902 211 A HA -0.199 4.122 4.320 0.001 0.000 0.217 211 A C 2.256 179.589 177.584 -0.418 0.000 1.181 211 A CA 1.578 53.238 52.037 -0.630 0.000 0.623 211 A CB -0.443 17.673 19.000 -1.473 0.000 0.818 211 A HN 0.170 nan 8.150 nan 0.000 0.443 212 R N -0.397 119.895 120.500 -0.347 0.000 2.127 212 R HA -0.148 4.192 4.340 0.001 0.000 0.238 212 R C 2.113 178.380 176.300 -0.056 0.000 1.134 212 R CA 1.767 57.811 56.100 -0.092 0.000 0.975 212 R CB -0.270 29.996 30.300 -0.056 0.000 0.865 212 R HN 0.764 nan 8.270 nan 0.000 0.447 213 E N -0.826 119.316 120.200 -0.096 0.000 2.072 213 E HA -0.140 4.211 4.350 0.001 0.000 0.191 213 E C 1.669 178.239 176.600 -0.049 0.000 0.985 213 E CA 1.524 57.885 56.400 -0.065 0.000 0.801 213 E CB 0.221 29.872 29.700 -0.081 0.000 0.750 213 E HN 0.324 nan 8.360 nan 0.000 0.452 214 V N -1.489 118.386 119.914 -0.064 0.000 3.052 214 V HA 0.090 4.211 4.120 0.001 0.000 0.254 214 V C 0.736 176.823 176.094 -0.012 0.000 1.100 214 V CA 0.600 62.874 62.300 -0.043 0.000 1.112 214 V CB -0.001 31.784 31.823 -0.063 0.000 0.738 214 V HN 0.090 nan 8.190 nan 0.000 0.469 215 E N 0.349 120.555 120.200 0.010 0.000 2.185 215 E HA 0.344 4.695 4.350 0.001 0.000 0.261 215 E C 0.627 177.276 176.600 0.081 0.000 0.879 215 E CA -0.842 55.596 56.400 0.062 0.000 0.756 215 E CB 1.311 31.088 29.700 0.129 0.000 1.152 215 E HN 0.024 nan 8.360 nan 0.000 0.416 216 R N 2.516 123.053 120.500 0.062 0.000 2.152 216 R HA -0.085 4.256 4.340 0.001 0.000 0.232 216 R C 1.058 177.407 176.300 0.082 0.000 1.117 216 R CA 0.895 57.031 56.100 0.059 0.000 0.981 216 R CB -0.338 29.986 30.300 0.040 0.000 0.870 216 R HN 0.557 nan 8.270 nan 0.000 0.451 217 N N -0.140 118.618 118.700 0.097 0.000 2.235 217 N HA -0.027 4.713 4.740 0.001 0.000 0.231 217 N C 0.878 176.462 175.510 0.124 0.000 1.177 217 N CA -0.237 52.869 53.050 0.094 0.000 0.874 217 N CB 0.210 38.733 38.487 0.058 0.000 1.097 217 N HN 0.007 nan 8.380 nan 0.000 0.518 218 F N 1.906 121.882 119.950 0.043 0.000 2.115 218 F HA -0.282 4.246 4.527 0.001 0.000 0.300 218 F C 1.605 177.476 175.800 0.117 0.000 1.092 218 F CA 1.856 59.892 58.000 0.061 0.000 1.245 218 F CB -0.000 39.011 39.000 0.018 0.000 0.995 218 F HN 0.062 nan 8.300 nan 0.000 0.481 219 D N 0.054 120.517 120.400 0.106 0.000 2.087 219 D HA -0.235 4.406 4.640 0.001 0.000 0.192 219 D C 2.317 178.608 176.300 -0.016 0.000 0.993 219 D CA 1.802 55.838 54.000 0.060 0.000 0.828 219 D CB -0.499 40.384 40.800 0.140 0.000 0.968 219 D HN 0.182 nan 8.370 nan 0.000 0.448 220 R N 0.921 121.428 120.500 0.012 0.000 2.091 220 R HA -0.078 4.263 4.340 0.001 0.000 0.238 220 R C 2.188 178.494 176.300 0.010 0.000 1.136 220 R CA 1.495 57.605 56.100 0.017 0.000 0.959 220 R CB -0.286 30.033 30.300 0.031 0.000 0.856 220 R HN 0.045 nan 8.270 nan 0.000 0.437 221 R N -1.187 119.300 120.500 -0.021 0.000 2.083 221 R HA -0.225 4.115 4.340 0.001 0.000 0.237 221 R C 2.055 178.382 176.300 0.046 0.000 1.137 221 R CA 1.936 58.058 56.100 0.036 0.000 0.951 221 R CB -0.687 29.595 30.300 -0.030 0.000 0.851 221 R HN 0.365 nan 8.270 nan 0.000 0.434 222 Y N 1.720 121.769 120.300 -0.418 0.000 2.097 222 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 222 Y C 1.850 177.728 175.900 -0.037 0.000 1.152 222 Y CA 2.122 60.019 58.100 -0.337 0.000 1.136 222 Y CB -0.501 37.644 38.460 -0.524 0.000 0.975 222 Y HN 0.206 nan 8.280 nan 0.000 0.498 223 E N -0.766 119.356 120.200 -0.131 0.000 2.086 223 E HA -0.265 4.085 4.350 0.001 0.000 0.205 223 E C 2.185 178.717 176.600 -0.113 0.000 1.027 223 E CA 2.346 58.659 56.400 -0.146 0.000 0.830 223 E CB -0.396 29.276 29.700 -0.046 0.000 0.751 223 E HN 0.355 nan 8.360 nan 0.000 0.456 224 V N 0.300 120.208 119.914 -0.010 0.000 2.407 224 V HA -0.260 3.860 4.120 0.001 0.000 0.248 224 V C 1.956 177.971 176.094 -0.132 0.000 1.055 224 V CA 1.880 64.194 62.300 0.024 0.000 1.049 224 V CB -0.611 31.332 31.823 0.200 0.000 0.662 224 V HN 0.339 nan 8.190 nan 0.000 0.455 225 Y N 1.145 121.280 120.300 -0.274 0.000 2.097 225 Y HA -0.261 4.289 4.550 0.001 0.000 0.282 225 Y C 2.812 178.465 175.900 -0.412 0.000 1.152 225 Y CA 1.948 59.763 58.100 -0.475 0.000 1.136 225 Y CB -0.149 38.184 38.460 -0.210 0.000 0.975 225 Y HN 0.051 nan 8.280 nan 0.000 0.498 226 R N 0.182 120.558 120.500 -0.206 0.000 2.080 226 R HA -0.237 4.103 4.340 0.001 0.000 0.236 226 R C 2.330 178.522 176.300 -0.180 0.000 1.137 226 R CA 1.581 57.548 56.100 -0.222 0.000 0.943 226 R CB -0.726 29.405 30.300 -0.282 0.000 0.846 226 R HN 0.506 nan 8.270 nan 0.000 0.431 227 N N 0.967 119.584 118.700 -0.139 0.000 2.018 227 N HA -0.209 4.531 4.740 0.001 0.000 0.196 227 N C 1.943 177.404 175.510 -0.083 0.000 1.043 227 N CA 1.552 54.568 53.050 -0.058 0.000 0.856 227 N CB -0.100 38.401 38.487 0.023 0.000 1.042 227 N HN 0.128 nan 8.380 nan 0.000 0.423 228 L N 1.143 122.250 121.223 -0.193 0.000 2.043 228 L HA -0.197 4.143 4.340 0.001 0.000 0.212 228 L C 2.593 179.379 176.870 -0.140 0.000 1.075 228 L CA 1.234 55.931 54.840 -0.237 0.000 0.752 228 L CB -0.317 41.415 42.059 -0.546 0.000 0.891 228 L HN 0.131 nan 8.230 nan 0.000 0.432 229 K N 0.054 120.239 120.400 -0.358 0.000 2.057 229 K HA -0.186 4.135 4.320 0.001 0.000 0.207 229 K C 1.988 178.530 176.600 -0.097 0.000 1.049 229 K CA 1.331 57.428 56.287 -0.317 0.000 0.931 229 K CB -0.323 31.800 32.500 -0.628 0.000 0.714 229 K HN 0.355 nan 8.250 nan 0.000 0.440 230 E N 0.530 120.698 120.200 -0.055 0.000 2.118 230 E HA -0.156 4.194 4.350 0.001 0.000 0.195 230 E C 1.638 178.231 176.600 -0.012 0.000 0.992 230 E CA 1.155 57.556 56.400 0.002 0.000 0.804 230 E CB 0.021 29.726 29.700 0.009 0.000 0.741 230 E HN 0.207 nan 8.360 nan 0.000 0.458 231 R N -1.001 119.497 120.500 -0.005 0.000 2.319 231 R HA 0.123 4.464 4.340 0.001 0.000 0.204 231 R C 0.800 176.989 176.300 -0.186 0.000 0.954 231 R CA 0.512 56.596 56.100 -0.027 0.000 1.066 231 R CB 0.586 30.937 30.300 0.085 0.000 0.991 231 R HN 0.211 nan 8.270 nan 0.000 0.486 232 G N 0.307 109.013 108.800 -0.156 0.000 2.130 232 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 232 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 232 G C -0.162 174.541 174.900 -0.328 0.000 0.999 232 G CA -0.584 44.377 45.100 -0.233 0.000 0.686 232 G HN 0.174 nan 8.290 nan 0.000 0.515 233 F N -0.423 119.451 119.950 -0.127 0.000 2.399 233 F HA 0.622 5.149 4.527 0.001 0.000 0.328 233 F C 0.887 176.604 175.800 -0.138 0.000 1.084 233 F CA -0.927 57.004 58.000 -0.116 0.000 1.053 233 F CB 1.756 40.658 39.000 -0.164 0.000 1.209 233 F HN -0.049 nan 8.300 nan 0.000 0.502 234 V N 3.562 123.577 119.914 0.169 0.000 2.385 234 V HA 0.306 4.426 4.120 0.001 0.000 0.269 234 V C -0.451 175.721 176.094 0.130 0.000 1.043 234 V CA -0.554 61.786 62.300 0.066 0.000 0.906 234 V CB 1.041 32.921 31.823 0.096 0.000 0.995 234 V HN 0.456 nan 8.190 nan 0.000 0.467 235 V N 6.664 126.525 119.914 -0.089 0.000 2.378 235 V HA 0.586 4.707 4.120 0.001 0.000 0.288 235 V C -0.011 176.172 176.094 0.149 0.000 1.016 235 V CA -0.792 61.449 62.300 -0.099 0.000 0.840 235 V CB 1.452 32.882 31.823 -0.655 0.000 0.994 235 V HN 0.739 nan 8.190 nan 0.000 0.431 236 K N 1.370 121.946 120.400 0.294 0.000 2.400 236 K HA 0.517 4.838 4.320 0.001 0.000 0.246 236 K C 0.001 176.842 176.600 0.403 0.000 0.995 236 K CA -0.792 55.691 56.287 0.326 0.000 0.840 236 K CB 1.936 34.627 32.500 0.319 0.000 1.293 236 K HN 0.606 nan 8.250 nan 0.000 0.445 237 T N -0.404 114.355 114.554 0.341 0.000 2.934 237 T HA 0.127 4.477 4.350 0.001 0.000 0.306 237 T C 1.058 175.941 174.700 0.306 0.000 1.042 237 T CA 0.405 62.686 62.100 0.301 0.000 1.145 237 T CB 0.076 69.086 68.868 0.236 0.000 0.982 237 T HN 0.598 nan 8.240 nan 0.000 0.544 238 G N 3.521 112.469 108.800 0.246 0.000 3.284 238 G HA2 0.100 4.060 3.960 0.001 0.000 0.236 238 G HA3 0.100 4.060 3.960 0.001 0.000 0.236 238 G C 0.853 175.867 174.900 0.190 0.000 1.158 238 G CA -0.274 44.978 45.100 0.254 0.000 0.774 238 G HN 0.803 nan 8.290 nan 0.000 0.545 239 F N 2.017 121.997 119.950 0.049 0.000 2.063 239 F HA -0.144 4.383 4.527 0.001 0.000 0.298 239 F C 2.350 178.115 175.800 -0.058 0.000 1.109 239 F CA 1.784 59.781 58.000 -0.004 0.000 1.212 239 F CB 0.125 39.121 39.000 -0.006 0.000 0.973 239 F HN 0.075 nan 8.300 nan 0.000 0.480 240 K N -0.835 119.408 120.400 -0.261 0.000 2.519 240 K HA -0.119 4.201 4.320 0.001 0.000 0.196 240 K C 0.706 176.883 176.600 -0.705 0.000 1.041 240 K CA 0.899 56.846 56.287 -0.567 0.000 0.954 240 K CB -0.430 31.727 32.500 -0.572 0.000 0.774 240 K HN 0.351 nan 8.250 nan 0.000 0.480 241 F N -0.317 119.543 119.950 -0.151 0.000 2.764 241 F HA 0.213 4.741 4.527 0.001 0.000 0.310 241 F C 1.131 176.848 175.800 -0.139 0.000 1.124 241 F CA -0.443 57.493 58.000 -0.106 0.000 1.252 241 F CB 1.193 40.167 39.000 -0.045 0.000 1.010 241 F HN 0.052 nan 8.300 nan 0.000 0.518 242 G N 1.468 110.188 108.800 -0.133 0.000 2.212 242 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 242 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 242 G C 0.174 175.034 174.900 -0.068 0.000 1.002 242 G CA 0.699 45.710 45.100 -0.149 0.000 0.729 242 G HN 0.522 nan 8.290 nan 0.000 0.517 243 S N -2.284 113.401 115.700 -0.025 0.000 2.704 243 S HA 0.772 5.243 4.470 0.001 0.000 0.296 243 S C 0.828 175.397 174.600 -0.051 0.000 1.138 243 S CA -0.206 57.970 58.200 -0.039 0.000 0.875 243 S CB 1.932 65.100 63.200 -0.054 0.000 1.151 243 S HN -0.031 nan 8.310 nan 0.000 0.500 244 E N 0.319 120.426 120.200 -0.155 0.000 2.015 244 E HA 0.121 4.471 4.350 0.001 0.000 0.191 244 E C -0.188 176.100 176.600 -0.519 0.000 0.991 244 E CA 1.375 57.532 56.400 -0.404 0.000 0.802 244 E CB -0.212 29.110 29.700 -0.630 0.000 0.759 244 E HN 0.659 nan 8.360 nan 0.000 0.447 245 F N -0.339 119.648 119.950 0.062 0.000 2.618 245 F HA 0.423 4.951 4.527 0.001 0.000 0.332 245 F C 0.440 176.270 175.800 0.049 0.000 1.061 245 F CA -1.314 56.730 58.000 0.072 0.000 0.974 245 F CB 1.207 40.223 39.000 0.026 0.000 1.310 245 F HN -0.245 nan 8.300 nan 0.000 0.491 246 R N 0.548 121.225 120.500 0.295 0.000 2.513 246 R HA 0.790 5.130 4.340 0.001 0.000 0.301 246 R C -1.892 174.438 176.300 0.050 0.000 0.968 246 R CA -0.877 55.291 56.100 0.114 0.000 0.872 246 R CB 1.729 32.105 30.300 0.128 0.000 1.177 246 R HN 0.603 nan 8.270 nan 0.000 0.444 247 V N 0.751 120.609 119.914 -0.094 0.000 2.628 247 V HA 0.622 4.743 4.120 0.001 0.000 0.306 247 V C -1.312 174.721 176.094 -0.103 0.000 1.045 247 V CA -0.947 61.320 62.300 -0.056 0.000 0.905 247 V CB 1.271 32.918 31.823 -0.294 0.000 0.997 247 V HN 0.710 nan 8.190 nan 0.000 0.436 248 Y N 2.869 123.262 120.300 0.155 0.000 2.387 248 Y HA 0.628 5.178 4.550 0.001 0.000 0.336 248 Y C 1.446 177.479 175.900 0.221 0.000 1.067 248 Y CA -0.948 57.226 58.100 0.123 0.000 1.114 248 Y CB 1.971 40.467 38.460 0.060 0.000 1.208 248 Y HN 0.570 nan 8.280 nan 0.000 0.458 249 R N 1.181 121.822 120.500 0.235 0.000 2.153 249 R HA 0.007 4.348 4.340 0.001 0.000 0.218 249 R C -0.030 176.241 176.300 -0.049 0.000 1.072 249 R CA 0.829 56.942 56.100 0.022 0.000 0.990 249 R CB 0.307 30.592 30.300 -0.025 0.000 0.889 249 R HN 0.604 nan 8.270 nan 0.000 0.452 250 K N -0.166 120.250 120.400 0.027 0.000 2.557 250 K HA 0.249 4.569 4.320 0.001 0.000 0.261 250 K C -1.855 174.734 176.600 -0.019 0.000 0.932 250 K CA -0.459 55.820 56.287 -0.013 0.000 0.829 250 K CB 2.318 34.793 32.500 -0.042 0.000 1.358 250 K HN -0.221 nan 8.250 nan 0.000 0.430 251 V N 3.983 123.853 119.914 -0.073 0.000 2.483 251 V HA 0.291 4.411 4.120 0.001 0.000 0.297 251 V C 0.035 176.036 176.094 -0.154 0.000 1.027 251 V CA -0.407 61.786 62.300 -0.179 0.000 0.855 251 V CB 1.525 33.144 31.823 -0.340 0.000 0.995 251 V HN 0.981 nan 8.190 nan 0.000 0.424 252 E N 1.999 122.102 120.200 -0.162 0.000 2.134 252 E HA 0.112 4.462 4.350 0.001 0.000 0.194 252 E C 0.728 177.224 176.600 -0.174 0.000 0.937 252 E CA 0.494 56.810 56.400 -0.139 0.000 0.874 252 E CB 0.725 30.365 29.700 -0.100 0.000 0.853 252 E HN 0.671 nan 8.360 nan 0.000 0.471 253 S N 0.001 115.588 115.700 -0.188 0.000 2.454 253 S HA 0.220 4.690 4.470 0.001 0.000 0.306 253 S C 0.859 175.292 174.600 -0.279 0.000 1.100 253 S CA -0.752 57.329 58.200 -0.199 0.000 1.087 253 S CB 2.037 65.150 63.200 -0.145 0.000 1.019 253 S HN -0.044 nan 8.310 nan 0.000 0.480 254 V N 3.096 122.827 119.914 -0.305 0.000 2.515 254 V HA -0.099 4.022 4.120 0.001 0.000 0.250 254 V C 1.629 177.563 176.094 -0.267 0.000 1.058 254 V CA 2.159 64.217 62.300 -0.403 0.000 1.064 254 V CB -0.829 30.759 31.823 -0.391 0.000 0.675 254 V HN 0.866 nan 8.190 nan 0.000 0.461 255 D N -0.595 119.706 120.400 -0.165 0.000 2.194 255 D HA -0.056 4.585 4.640 0.001 0.000 0.204 255 D C 0.905 177.140 176.300 -0.108 0.000 0.964 255 D CA 0.909 54.849 54.000 -0.099 0.000 0.846 255 D CB -0.050 40.713 40.800 -0.061 0.000 0.962 255 D HN 0.349 nan 8.370 nan 0.000 0.490 256 D N 0.991 121.310 120.400 -0.135 0.000 2.590 256 D HA 0.086 4.726 4.640 0.001 0.000 0.280 256 D C -0.432 175.755 176.300 -0.189 0.000 1.197 256 D CA -0.252 53.667 54.000 -0.135 0.000 0.967 256 D CB 0.550 41.288 40.800 -0.102 0.000 0.987 256 D HN 0.078 nan 8.370 nan 0.000 0.508 257 L N 3.672 124.757 121.223 -0.230 0.000 2.369 257 L HA 0.256 4.596 4.340 0.001 0.000 0.279 257 L C -1.998 174.727 176.870 -0.243 0.000 1.108 257 L CA -0.851 53.804 54.840 -0.307 0.000 0.852 257 L CB 0.743 42.584 42.059 -0.364 0.000 1.169 257 L HN -0.006 nan 8.230 nan 0.000 0.452 258 P HA 0.114 nan 4.420 nan 0.000 0.271 258 P C -0.611 176.685 177.300 -0.006 0.000 1.218 258 P CA -0.248 62.784 63.100 -0.114 0.000 0.780 258 P CB 0.428 32.116 31.700 -0.020 0.000 0.901 259 H N 0.437 119.540 119.070 0.055 0.000 3.004 259 H HA 0.051 4.608 4.556 0.001 0.000 0.316 259 H C 1.020 176.265 175.328 -0.139 0.000 1.014 259 H CA 0.290 56.337 56.048 -0.002 0.000 1.454 259 H CB 0.231 29.961 29.762 -0.053 0.000 1.472 259 H HN 0.456 nan 8.280 nan 0.000 0.571 260 S N 2.507 118.030 115.700 -0.295 0.000 2.572 260 S HA 0.004 4.474 4.470 0.001 0.000 0.279 260 S C 1.053 175.399 174.600 -0.423 0.000 1.341 260 S CA -0.337 57.389 58.200 -0.790 0.000 1.043 260 S CB 0.977 63.422 63.200 -1.257 0.000 0.887 260 S HN 0.755 nan 8.310 nan 0.000 0.516 261 E N 1.243 121.191 120.200 -0.420 0.000 2.290 261 E HA 0.126 4.477 4.350 0.001 0.000 0.197 261 E C -0.596 175.740 176.600 -0.440 0.000 0.948 261 E CA 0.064 56.198 56.400 -0.443 0.000 0.895 261 E CB -0.069 29.294 29.700 -0.560 0.000 0.865 261 E HN 0.726 nan 8.360 nan 0.000 0.486 262 Y N 0.925 121.112 120.300 -0.189 0.000 2.487 262 Y HA 0.519 5.069 4.550 0.001 0.000 0.337 262 Y C -0.056 175.716 175.900 -0.213 0.000 1.076 262 Y CA -1.197 56.786 58.100 -0.195 0.000 1.115 262 Y CB 1.294 39.613 38.460 -0.234 0.000 1.235 262 Y HN -0.119 nan 8.280 nan 0.000 0.468 263 L N 2.758 123.977 121.223 -0.007 0.000 2.346 263 L HA 0.788 5.128 4.340 0.001 0.000 0.276 263 L C -0.858 175.954 176.870 -0.096 0.000 1.006 263 L CA -1.146 53.663 54.840 -0.052 0.000 0.817 263 L CB 1.946 43.955 42.059 -0.083 0.000 1.272 263 L HN 0.441 nan 8.230 nan 0.000 0.421 264 V N 1.321 121.209 119.914 -0.044 0.000 2.577 264 V HA 0.548 4.669 4.120 0.001 0.000 0.303 264 V C -1.133 174.929 176.094 -0.054 0.000 1.042 264 V CA -0.278 61.982 62.300 -0.067 0.000 0.872 264 V CB 2.096 33.939 31.823 0.034 0.000 0.998 264 V HN 0.685 nan 8.190 nan 0.000 0.423 265 D N 4.316 124.605 120.400 -0.185 0.000 2.440 265 D HA 0.592 5.232 4.640 0.001 0.000 0.258 265 D C -0.324 176.034 176.300 0.097 0.000 1.092 265 D CA -0.084 53.877 54.000 -0.065 0.000 1.016 265 D CB 1.912 42.673 40.800 -0.064 0.000 1.141 265 D HN 0.642 nan 8.370 nan 0.000 0.552 266 I N 1.242 121.877 120.570 0.109 0.000 2.354 266 I HA 0.363 4.534 4.170 0.001 0.000 0.286 266 I C 0.599 176.805 176.117 0.148 0.000 1.007 266 I CA -0.487 60.893 61.300 0.134 0.000 1.167 266 I CB 1.702 39.756 38.000 0.090 0.000 1.320 266 I HN 0.354 nan 8.210 nan 0.000 0.458 267 A N 3.469 126.400 122.820 0.186 0.000 1.993 267 A HA 0.121 4.441 4.320 0.001 0.000 0.207 267 A C 0.984 178.614 177.584 0.077 0.000 1.224 267 A CA 0.313 52.422 52.037 0.120 0.000 0.749 267 A CB -0.021 19.032 19.000 0.088 0.000 0.884 267 A HN 0.745 nan 8.150 nan 0.000 0.467 268 D N -0.291 120.182 120.400 0.122 0.000 3.424 268 D HA -0.239 4.401 4.640 0.001 0.000 0.162 268 D C 1.223 177.569 176.300 0.076 0.000 1.055 268 D CA 2.525 56.593 54.000 0.114 0.000 1.016 268 D CB -1.244 39.594 40.800 0.063 0.000 0.500 268 D HN 0.648 nan 8.370 nan 0.000 0.501 269 S N 0.414 116.139 115.700 0.042 0.000 2.634 269 S HA 0.158 4.629 4.470 0.001 0.000 0.221 269 S C 0.697 175.288 174.600 -0.016 0.000 0.952 269 S CA -0.128 58.077 58.200 0.009 0.000 0.930 269 S CB 0.167 63.376 63.200 0.016 0.000 0.780 269 S HN 0.299 nan 8.310 nan 0.000 0.498 270 R N 1.564 122.055 120.500 -0.015 0.000 2.679 270 R HA 0.197 4.538 4.340 0.001 0.000 0.268 270 R C -0.246 176.017 176.300 -0.061 0.000 1.044 270 R CA -0.162 55.920 56.100 -0.029 0.000 1.105 270 R CB 0.245 30.535 30.300 -0.018 0.000 0.989 270 R HN 0.237 nan 8.270 nan 0.000 0.447 271 E N 2.702 122.868 120.200 -0.058 0.000 2.166 271 E HA 0.079 4.430 4.350 0.001 0.000 0.279 271 E C -0.542 176.000 176.600 -0.096 0.000 1.095 271 E CA -0.059 56.296 56.400 -0.075 0.000 0.888 271 E CB 0.338 30.005 29.700 -0.055 0.000 1.041 271 E HN 0.260 nan 8.360 nan 0.000 0.414 272 I N 5.148 125.632 120.570 -0.143 0.000 2.304 272 I HA 0.212 4.382 4.170 0.001 0.000 0.291 272 I C 0.734 176.739 176.117 -0.186 0.000 1.018 272 I CA -0.455 60.734 61.300 -0.185 0.000 1.260 272 I CB 0.831 38.652 38.000 -0.298 0.000 1.390 272 I HN 0.361 nan 8.210 nan 0.000 0.475 273 R N 4.275 124.689 120.500 -0.144 0.000 2.480 273 R HA -0.029 4.311 4.340 0.001 0.000 0.303 273 R C 1.091 177.283 176.300 -0.179 0.000 0.985 273 R CA -0.402 55.620 56.100 -0.130 0.000 1.051 273 R CB 0.701 30.946 30.300 -0.091 0.000 0.935 273 R HN 0.426 nan 8.270 nan 0.000 0.410 274 L N 5.196 126.312 121.223 -0.180 0.000 2.129 274 L HA -0.219 4.121 4.340 0.001 0.000 0.212 274 L C 1.961 178.709 176.870 -0.203 0.000 1.087 274 L CA 1.582 56.287 54.840 -0.225 0.000 0.757 274 L CB -0.698 41.266 42.059 -0.158 0.000 0.896 274 L HN 0.714 nan 8.230 nan 0.000 0.434 275 I N -1.484 119.010 120.570 -0.128 0.000 2.353 275 I HA -0.231 3.939 4.170 0.001 0.000 0.248 275 I C 1.826 177.888 176.117 -0.091 0.000 1.119 275 I CA 1.296 62.544 61.300 -0.086 0.000 1.417 275 I CB -0.228 37.740 38.000 -0.054 0.000 1.078 275 I HN 0.220 nan 8.210 nan 0.000 0.421 276 D N 1.276 121.613 120.400 -0.105 0.000 2.123 276 D HA -0.223 4.417 4.640 0.001 0.000 0.196 276 D C 2.125 178.363 176.300 -0.103 0.000 0.992 276 D CA 1.369 55.319 54.000 -0.083 0.000 0.833 276 D CB -0.399 40.355 40.800 -0.076 0.000 0.954 276 D HN 0.377 nan 8.370 nan 0.000 0.455 277 L N 1.238 122.328 121.223 -0.223 0.000 1.971 277 L HA -0.244 4.097 4.340 0.001 0.000 0.215 277 L C 2.281 179.008 176.870 -0.238 0.000 1.072 277 L CA 2.456 57.097 54.840 -0.332 0.000 0.758 277 L CB -0.603 41.026 42.059 -0.716 0.000 0.889 277 L HN 0.006 nan 8.230 nan 0.000 0.433 278 A N -0.715 121.966 122.820 -0.232 0.000 2.032 278 A HA -0.301 4.020 4.320 0.001 0.000 0.221 278 A C 2.340 179.965 177.584 0.069 0.000 1.165 278 A CA 2.035 54.089 52.037 0.028 0.000 0.645 278 A CB -0.707 18.392 19.000 0.165 0.000 0.807 278 A HN 0.587 nan 8.150 nan 0.000 0.453 279 R N -0.255 120.252 120.500 0.012 0.000 2.070 279 R HA -0.003 4.338 4.340 0.001 0.000 0.227 279 R C 2.370 178.690 176.300 0.034 0.000 1.147 279 R CA 1.845 57.957 56.100 0.020 0.000 0.924 279 R CB -0.757 29.543 30.300 -0.001 0.000 0.827 279 R HN 0.347 nan 8.270 nan 0.000 0.431 280 A N 0.148 122.987 122.820 0.031 0.000 1.869 280 A HA -0.196 4.125 4.320 0.001 0.000 0.218 280 A C 2.374 179.991 177.584 0.055 0.000 1.203 280 A CA 2.220 54.282 52.037 0.041 0.000 0.638 280 A CB -1.132 17.925 19.000 0.095 0.000 0.831 280 A HN 0.258 nan 8.150 nan 0.000 0.450 281 V N -0.230 119.740 119.914 0.094 0.000 2.324 281 V HA -0.289 3.831 4.120 0.001 0.000 0.250 281 V C 2.684 178.864 176.094 0.143 0.000 1.060 281 V CA 2.544 64.939 62.300 0.158 0.000 1.042 281 V CB -0.824 31.165 31.823 0.277 0.000 0.650 281 V HN 0.668 nan 8.190 nan 0.000 0.450 282 R N -0.536 120.041 120.500 0.128 0.000 2.075 282 R HA -0.064 4.276 4.340 0.001 0.000 0.226 282 R C 2.260 178.599 176.300 0.065 0.000 1.114 282 R CA 1.210 57.372 56.100 0.102 0.000 0.972 282 R CB -0.309 30.046 30.300 0.093 0.000 0.869 282 R HN 0.428 nan 8.270 nan 0.000 0.437 283 L N 0.873 122.128 121.223 0.055 0.000 2.012 283 L HA -0.104 4.236 4.340 0.001 0.000 0.210 283 L C 2.234 179.126 176.870 0.036 0.000 1.073 283 L CA 2.231 57.101 54.840 0.049 0.000 0.748 283 L CB -0.700 41.389 42.059 0.050 0.000 0.891 283 L HN 0.260 nan 8.230 nan 0.000 0.431 284 A N -1.111 121.722 122.820 0.022 0.000 1.892 284 A HA -0.331 3.989 4.320 0.001 0.000 0.218 284 A C 2.281 179.852 177.584 -0.022 0.000 1.188 284 A CA 2.108 54.132 52.037 -0.022 0.000 0.631 284 A CB -0.781 18.215 19.000 -0.007 0.000 0.822 284 A HN 0.594 nan 8.150 nan 0.000 0.447 285 Q N -0.218 119.597 119.800 0.025 0.000 2.079 285 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 285 Q C 1.869 177.869 176.000 0.000 0.000 0.974 285 Q CA 1.858 57.677 55.803 0.025 0.000 0.840 285 Q CB -0.252 28.521 28.738 0.059 0.000 0.898 285 Q HN 0.700 nan 8.270 nan 0.000 0.430 286 N N -0.729 117.977 118.700 0.010 0.000 2.149 286 N HA -0.130 4.611 4.740 0.001 0.000 0.188 286 N C 1.147 176.651 175.510 -0.010 0.000 1.019 286 N CA 1.503 54.559 53.050 0.009 0.000 0.857 286 N CB -0.153 38.352 38.487 0.030 0.000 0.997 286 N HN 0.334 nan 8.380 nan 0.000 0.426 287 V N -2.208 117.683 119.914 -0.037 0.000 3.331 287 V HA 0.374 4.494 4.120 0.001 0.000 0.332 287 V C 0.648 176.642 176.094 -0.167 0.000 1.341 287 V CA -0.311 61.936 62.300 -0.088 0.000 1.218 287 V CB -0.857 30.891 31.823 -0.125 0.000 1.152 287 V HN 0.252 nan 8.190 nan 0.000 0.445 288 R N 0.279 120.707 120.500 -0.120 0.000 3.423 288 R HA -0.169 4.171 4.340 0.001 0.000 0.271 288 R C -0.261 175.953 176.300 -0.142 0.000 1.093 288 R CA 1.113 57.140 56.100 -0.122 0.000 0.730 288 R CB -1.194 29.014 30.300 -0.153 0.000 1.190 288 R HN 0.805 nan 8.270 nan 0.000 0.437 289 K N 0.009 120.328 120.400 -0.135 0.000 2.378 289 K HA 0.544 4.865 4.320 0.001 0.000 0.244 289 K C -0.574 176.008 176.600 -0.030 0.000 1.039 289 K CA -1.084 55.122 56.287 -0.135 0.000 0.863 289 K CB 1.575 33.935 32.500 -0.233 0.000 1.326 289 K HN 0.019 nan 8.250 nan 0.000 0.460 290 R N 0.947 121.475 120.500 0.047 0.000 2.387 290 R HA 0.295 4.635 4.340 0.001 0.000 0.314 290 R C -0.767 175.607 176.300 0.122 0.000 0.958 290 R CA -0.938 55.251 56.100 0.148 0.000 0.846 290 R CB 1.243 31.704 30.300 0.269 0.000 1.147 290 R HN 0.400 nan 8.270 nan 0.000 0.447 291 M N 4.898 124.544 119.600 0.077 0.000 2.292 291 M HA 0.089 4.569 4.480 0.001 0.000 0.342 291 M C -0.734 175.516 176.300 -0.084 0.000 1.538 291 M CA -0.178 55.095 55.300 -0.045 0.000 1.163 291 M CB 0.491 33.092 32.600 0.001 0.000 1.823 291 M HN 0.440 nan 8.290 nan 0.000 0.462 292 V N 3.760 123.519 119.914 -0.258 0.000 2.919 292 V HA 0.769 4.890 4.120 0.001 0.000 0.316 292 V C -1.390 174.505 176.094 -0.332 0.000 1.077 292 V CA -0.785 61.409 62.300 -0.177 0.000 0.977 292 V CB 2.094 33.774 31.823 -0.238 0.000 1.039 292 V HN 0.647 nan 8.190 nan 0.000 0.441 293 F N 2.233 122.269 119.950 0.143 0.000 2.507 293 F HA 0.814 5.342 4.527 0.001 0.000 0.328 293 F C 0.675 176.592 175.800 0.195 0.000 1.136 293 F CA -0.263 57.828 58.000 0.153 0.000 0.930 293 F CB 1.772 40.847 39.000 0.126 0.000 1.166 293 F HN 0.926 nan 8.300 nan 0.000 0.436 294 A N 3.785 126.763 122.820 0.264 0.000 2.462 294 A HA 0.490 4.811 4.320 0.001 0.000 0.243 294 A C -1.251 176.385 177.584 0.087 0.000 1.076 294 A CA -0.019 51.986 52.037 -0.053 0.000 0.773 294 A CB -0.283 18.716 19.000 -0.003 0.000 1.010 294 A HN 0.834 nan 8.150 nan 0.000 0.493 295 Y N 0.132 120.278 120.300 -0.256 0.000 2.358 295 Y HA 0.547 5.098 4.550 0.001 0.000 0.324 295 Y C 0.611 176.398 175.900 -0.189 0.000 1.123 295 Y CA -0.615 57.400 58.100 -0.142 0.000 1.067 295 Y CB 0.319 38.736 38.460 -0.072 0.000 1.230 295 Y HN 1.773 nan 8.280 nan 0.000 0.429 296 G N 3.629 112.327 108.800 -0.170 0.000 2.651 296 G HA2 -0.411 3.550 3.960 0.001 0.000 0.315 296 G HA3 -0.411 3.550 3.960 0.001 0.000 0.315 296 G C 0.483 175.184 174.900 -0.331 0.000 1.258 296 G CA 0.869 45.843 45.100 -0.211 0.000 1.002 296 G HN 0.821 nan 8.290 nan 0.000 0.551 297 K N 1.697 121.899 120.400 -0.329 0.000 2.417 297 K HA 0.179 4.499 4.320 0.001 0.000 0.196 297 K C 0.426 176.755 176.600 -0.452 0.000 1.023 297 K CA 0.071 56.178 56.287 -0.300 0.000 1.122 297 K CB 0.049 32.462 32.500 -0.146 0.000 0.850 297 K HN 0.390 nan 8.250 nan 0.000 0.521 298 N N -0.130 118.091 118.700 -0.799 0.000 2.432 298 N HA 0.310 5.051 4.740 0.001 0.000 0.292 298 N C -1.007 173.828 175.510 -1.125 0.000 1.193 298 N CA -0.411 52.134 53.050 -0.840 0.000 0.878 298 N CB 1.071 38.945 38.487 -1.022 0.000 1.252 298 N HN -0.140 nan 8.380 nan 0.000 0.520 299 Y N -0.197 119.967 120.300 -0.226 0.000 2.512 299 Y HA 0.588 5.139 4.550 0.001 0.000 0.348 299 Y C -0.705 175.276 175.900 0.135 0.000 0.990 299 Y CA -0.979 57.116 58.100 -0.009 0.000 1.033 299 Y CB 1.988 40.371 38.460 -0.129 0.000 1.259 299 Y HN 0.276 nan 8.280 nan 0.000 0.461 300 L N 2.751 124.177 121.223 0.339 0.000 2.470 300 L HA 0.651 4.992 4.340 0.001 0.000 0.268 300 L C -1.319 175.620 176.870 0.116 0.000 0.964 300 L CA -0.680 54.259 54.840 0.166 0.000 0.839 300 L CB 1.500 43.660 42.059 0.168 0.000 1.276 300 L HN 0.884 nan 8.230 nan 0.000 0.403 301 C N 4.718 123.878 119.300 -0.233 0.000 2.358 301 C HA 0.764 5.225 4.460 0.001 0.000 0.342 301 C C -0.749 174.122 174.990 -0.197 0.000 1.234 301 C CA -0.498 58.378 59.018 -0.236 0.000 1.969 301 C CB 0.161 27.459 27.740 -0.737 0.000 2.346 301 C HN 0.659 nan 8.230 nan 0.000 0.525 302 F N 3.350 123.363 119.950 0.105 0.000 2.540 302 F HA 0.538 5.065 4.527 0.001 0.000 0.317 302 F C 0.076 176.053 175.800 0.294 0.000 1.104 302 F CA -0.385 57.745 58.000 0.216 0.000 0.913 302 F CB 1.435 40.541 39.000 0.177 0.000 1.170 302 F HN 0.598 nan 8.300 nan 0.000 0.450 303 E N 4.027 124.544 120.200 0.530 0.000 2.244 303 E HA 0.222 4.573 4.350 0.001 0.000 0.260 303 E C -0.874 175.950 176.600 0.372 0.000 0.884 303 E CA -0.888 55.761 56.400 0.414 0.000 0.777 303 E CB 1.487 31.402 29.700 0.359 0.000 1.197 303 E HN 0.588 nan 8.360 nan 0.000 0.416 304 R N 3.508 124.208 120.500 0.332 0.000 2.537 304 R HA 0.189 4.530 4.340 0.001 0.000 0.280 304 R C -0.553 175.761 176.300 0.024 0.000 1.058 304 R CA 0.200 56.350 56.100 0.083 0.000 1.057 304 R CB 0.348 30.661 30.300 0.021 0.000 0.973 304 R HN 0.389 nan 8.270 nan 0.000 0.438 305 V N 0.932 120.830 119.914 -0.027 0.000 3.102 305 V HA 0.399 4.519 4.120 0.001 0.000 0.312 305 V C 0.958 177.065 176.094 0.021 0.000 1.135 305 V CA -1.017 61.286 62.300 0.005 0.000 1.022 305 V CB 2.104 33.931 31.823 0.007 0.000 1.056 305 V HN 0.738 nan 8.190 nan 0.000 0.436 306 K N 0.334 120.740 120.400 0.010 0.000 2.097 306 K HA 0.218 4.538 4.320 0.001 0.000 0.205 306 K C 0.320 176.925 176.600 0.008 0.000 1.050 306 K CA 1.771 58.073 56.287 0.024 0.000 0.938 306 K CB 0.304 32.802 32.500 -0.003 0.000 0.718 306 K HN 0.538 nan 8.250 nan 0.000 0.442 307 V N 0.000 119.853 119.914 -0.102 0.000 2.409 307 V HA 0.000 4.120 4.120 0.001 0.000 0.244 307 V CA 0.000 62.097 62.300 -0.337 0.000 1.235 307 V CB 0.000 31.626 31.823 -0.328 0.000 1.184 307 V HN 0.000 nan 8.190 nan 0.000 0.556