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 2wrt_1_G DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.118 63.100 0.029 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 A N 0.500 123.328 122.820 0.014 0.000 2.355 3 A HA 0.801 5.122 4.320 0.003 0.000 0.317 3 A C -0.809 176.743 177.584 -0.053 0.000 1.094 3 A CA -0.474 51.519 52.037 -0.074 0.000 0.764 3 A CB 1.596 20.579 19.000 -0.029 0.000 1.230 3 A HN -0.054 nan 8.150 nan 0.000 0.448 4 K N 0.948 121.258 120.400 -0.150 0.000 2.316 4 K HA 0.794 5.115 4.320 0.003 0.000 0.251 4 K C -1.185 175.371 176.600 -0.074 0.000 0.934 4 K CA -0.159 56.111 56.287 -0.029 0.000 0.802 4 K CB 1.964 34.495 32.500 0.051 0.000 1.171 4 K HN 0.556 nan 8.250 nan 0.000 0.426 5 L N -0.086 121.124 121.223 -0.021 0.000 2.250 5 L HA 0.882 5.224 4.340 0.003 0.000 0.252 5 L C -0.265 176.342 176.870 -0.438 0.000 1.054 5 L CA -0.811 53.921 54.840 -0.179 0.000 0.856 5 L CB 2.366 44.370 42.059 -0.090 0.000 1.443 5 L HN 0.683 nan 8.230 nan 0.000 0.427 6 G N -0.666 107.615 108.800 -0.865 0.000 2.761 6 G HA2 0.556 4.518 3.960 0.003 0.000 0.296 6 G HA3 0.556 4.518 3.960 0.003 0.000 0.296 6 G C -2.507 172.137 174.900 -0.426 0.000 1.416 6 G CA -0.197 44.450 45.100 -0.756 0.000 1.105 6 G HN 0.375 nan 8.290 nan 0.000 0.565 7 Y N 0.419 120.547 120.300 -0.287 0.000 2.705 7 Y HA 0.651 5.202 4.550 0.003 0.000 0.332 7 Y C -0.791 175.032 175.900 -0.128 0.000 1.221 7 Y CA -1.872 56.031 58.100 -0.328 0.000 1.059 7 Y CB 1.051 39.382 38.460 -0.214 0.000 1.298 7 Y HN 0.679 nan 8.280 nan 0.000 0.459 8 W N 2.563 123.499 121.300 -0.606 0.000 2.123 8 W HA 0.256 4.919 4.660 0.004 0.000 0.351 8 W C 0.591 177.085 176.519 -0.041 0.000 1.292 8 W CA -0.240 56.960 57.345 -0.242 0.000 1.263 8 W CB 0.421 29.567 29.460 -0.523 0.000 1.165 8 W HN 0.276 nan 8.180 nan 0.000 0.590 9 K N 3.468 124.150 120.400 0.470 0.000 3.006 9 K HA 0.152 4.474 4.320 0.003 0.000 0.265 9 K C -0.548 176.099 176.600 0.080 0.000 1.279 9 K CA -0.022 56.447 56.287 0.304 0.000 1.229 9 K CB -1.083 31.644 32.500 0.379 0.000 1.555 9 K HN 0.446 nan 8.250 nan 0.000 0.300 10 I N -3.615 116.904 120.570 -0.085 0.000 3.239 10 I HA 0.386 4.558 4.170 0.003 0.000 0.314 10 I C 0.834 176.914 176.117 -0.063 0.000 1.126 10 I CA -1.314 59.807 61.300 -0.299 0.000 0.973 10 I CB 1.640 39.265 38.000 -0.626 0.000 1.252 10 I HN -0.082 nan 8.210 nan 0.000 0.463 11 R N 1.744 122.144 120.500 -0.167 0.000 2.060 11 R HA 0.161 4.502 4.340 0.003 0.000 0.225 11 R C 1.457 177.768 176.300 0.018 0.000 1.155 11 R CA 1.349 57.395 56.100 -0.091 0.000 0.930 11 R CB -0.980 29.221 30.300 -0.164 0.000 0.829 11 R HN 1.045 nan 8.270 nan 0.000 0.433 12 G N 1.252 110.064 108.800 0.020 0.000 2.661 12 G HA2 -0.350 3.612 3.960 0.003 0.000 0.327 12 G HA3 -0.350 3.612 3.960 0.003 0.000 0.327 12 G C 0.748 175.642 174.900 -0.010 0.000 1.320 12 G CA 0.782 45.949 45.100 0.111 0.000 0.997 12 G HN 0.332 nan 8.290 nan 0.000 0.543 13 L N 0.340 121.503 121.223 -0.099 0.000 2.554 13 L HA 0.175 4.517 4.340 0.003 0.000 0.226 13 L C 2.652 179.290 176.870 -0.386 0.000 1.137 13 L CA 1.441 56.154 54.840 -0.212 0.000 0.863 13 L CB -0.071 41.894 42.059 -0.157 0.000 0.985 13 L HN 0.579 nan 8.230 nan 0.000 0.451 14 Q N -0.615 118.806 119.800 -0.631 0.000 2.339 14 Q HA -0.085 4.257 4.340 0.003 0.000 0.205 14 Q C 2.194 178.046 176.000 -0.247 0.000 0.925 14 Q CA 0.648 56.118 55.803 -0.555 0.000 0.898 14 Q CB 0.179 28.433 28.738 -0.807 0.000 1.013 14 Q HN 0.228 nan 8.270 nan 0.000 0.504 15 Q N 0.449 120.162 119.800 -0.144 0.000 2.062 15 Q HA -0.150 4.192 4.340 0.003 0.000 0.209 15 Q C -0.741 175.239 176.000 -0.033 0.000 0.996 15 Q CA 2.331 58.115 55.803 -0.033 0.000 0.859 15 Q CB -1.575 27.183 28.738 0.033 0.000 0.920 15 Q HN 0.381 nan 8.270 nan 0.000 0.415 16 P HA -0.141 nan 4.420 nan 0.000 0.215 16 P C 1.746 178.992 177.300 -0.090 0.000 1.153 16 P CA 1.518 64.631 63.100 0.022 0.000 0.853 16 P CB -0.283 31.464 31.700 0.078 0.000 0.788 17 V N -0.566 119.269 119.914 -0.132 0.000 2.358 17 V HA -0.226 3.896 4.120 0.003 0.000 0.246 17 V C 2.305 178.216 176.094 -0.305 0.000 1.047 17 V CA 1.781 63.966 62.300 -0.192 0.000 1.035 17 V CB -0.961 30.752 31.823 -0.183 0.000 0.658 17 V HN -0.132 nan 8.190 nan 0.000 0.452 18 R N -0.524 119.800 120.500 -0.292 0.000 2.097 18 R HA -0.133 4.209 4.340 0.003 0.000 0.236 18 R C 2.214 178.232 176.300 -0.470 0.000 1.135 18 R CA 2.416 58.306 56.100 -0.349 0.000 0.934 18 R CB -0.922 29.309 30.300 -0.115 0.000 0.846 18 R HN 0.475 nan 8.270 nan 0.000 0.431 19 L N 0.301 121.266 121.223 -0.430 0.000 2.013 19 L HA -0.199 4.143 4.340 0.003 0.000 0.212 19 L C 2.213 178.503 176.870 -0.967 0.000 1.073 19 L CA 1.512 55.939 54.840 -0.688 0.000 0.753 19 L CB -1.174 40.461 42.059 -0.707 0.000 0.890 19 L HN 0.257 nan 8.230 nan 0.000 0.432 20 L N -1.052 119.702 121.223 -0.782 0.000 2.017 20 L HA -0.189 4.153 4.340 0.003 0.000 0.208 20 L C 2.409 179.117 176.870 -0.269 0.000 1.073 20 L CA 1.593 56.159 54.840 -0.457 0.000 0.745 20 L CB -0.457 41.533 42.059 -0.115 0.000 0.894 20 L HN 0.160 nan 8.230 nan 0.000 0.432 21 L N -0.717 120.315 121.223 -0.320 0.000 2.017 21 L HA -0.179 4.163 4.340 0.003 0.000 0.208 21 L C 2.684 179.458 176.870 -0.159 0.000 1.073 21 L CA 1.178 55.867 54.840 -0.253 0.000 0.745 21 L CB -0.768 41.004 42.059 -0.479 0.000 0.894 21 L HN 0.285 nan 8.230 nan 0.000 0.432 22 E N -0.498 119.558 120.200 -0.239 0.000 2.058 22 E HA -0.274 4.078 4.350 0.003 0.000 0.194 22 E C 2.014 178.541 176.600 -0.121 0.000 0.997 22 E CA 1.503 57.788 56.400 -0.191 0.000 0.801 22 E CB -0.496 28.941 29.700 -0.438 0.000 0.746 22 E HN 0.487 nan 8.360 nan 0.000 0.450 23 Y N 1.327 121.463 120.300 -0.274 0.000 2.128 23 Y HA -0.169 4.383 4.550 0.003 0.000 0.284 23 Y C 2.130 177.966 175.900 -0.106 0.000 1.154 23 Y CA 1.490 59.502 58.100 -0.146 0.000 1.149 23 Y CB -0.321 38.104 38.460 -0.059 0.000 0.976 23 Y HN -0.061 nan 8.280 nan 0.000 0.505 24 L N -0.256 120.858 121.223 -0.180 0.000 2.610 24 L HA 0.118 4.460 4.340 0.003 0.000 0.232 24 L C 1.720 178.481 176.870 -0.183 0.000 1.149 24 L CA 0.692 55.357 54.840 -0.293 0.000 0.872 24 L CB -0.825 41.009 42.059 -0.374 0.000 0.992 24 L HN 0.540 nan 8.230 nan 0.000 0.447 25 G N 0.782 109.507 108.800 -0.124 0.000 2.179 25 G HA2 -0.329 3.632 3.960 0.003 0.000 0.257 25 G HA3 -0.329 3.632 3.960 0.003 0.000 0.257 25 G C 0.141 175.049 174.900 0.013 0.000 1.010 25 G CA 0.317 45.386 45.100 -0.051 0.000 0.736 25 G HN 0.409 nan 8.290 nan 0.000 0.513 26 E N -0.053 120.169 120.200 0.037 0.000 2.383 26 E HA 0.511 4.862 4.350 0.003 0.000 0.264 26 E C 0.461 177.166 176.600 0.176 0.000 1.050 26 E CA -0.325 56.137 56.400 0.104 0.000 0.896 26 E CB 0.431 30.192 29.700 0.101 0.000 0.982 26 E HN 0.345 nan 8.360 nan 0.000 0.424 27 E N 2.061 122.353 120.200 0.154 0.000 2.283 27 E HA 0.324 4.676 4.350 0.003 0.000 0.278 27 E C -1.510 175.226 176.600 0.227 0.000 1.027 27 E CA -0.202 56.277 56.400 0.131 0.000 0.843 27 E CB 0.486 30.225 29.700 0.065 0.000 1.062 27 E HN 0.432 nan 8.360 nan 0.000 0.401 28 Y N 0.444 120.745 120.300 0.002 0.000 2.521 28 Y HA 0.560 5.112 4.550 0.003 0.000 0.326 28 Y C -1.320 174.577 175.900 -0.004 0.000 1.176 28 Y CA -1.173 56.923 58.100 -0.007 0.000 1.079 28 Y CB 0.909 39.368 38.460 -0.001 0.000 1.341 28 Y HN 0.246 nan 8.280 nan 0.000 0.456 29 E N 2.108 122.323 120.200 0.026 0.000 2.191 29 E HA 0.417 4.769 4.350 0.003 0.000 0.274 29 E C -1.476 175.196 176.600 0.120 0.000 0.948 29 E CA -0.795 55.594 56.400 -0.019 0.000 0.802 29 E CB 1.883 31.579 29.700 -0.006 0.000 1.137 29 E HN 0.655 nan 8.360 nan 0.000 0.397 30 E N 1.868 122.128 120.200 0.100 0.000 2.199 30 E HA 0.189 4.540 4.350 0.003 0.000 0.265 30 E C -1.265 175.361 176.600 0.043 0.000 0.882 30 E CA -0.780 55.688 56.400 0.113 0.000 0.759 30 E CB 0.818 30.626 29.700 0.181 0.000 1.148 30 E HN 0.553 nan 8.360 nan 0.000 0.412 31 H N 4.694 123.724 119.070 -0.066 0.000 2.668 31 H HA 0.224 4.782 4.556 0.003 0.000 0.303 31 H C -0.973 174.216 175.328 -0.230 0.000 1.074 31 H CA -0.490 55.469 56.048 -0.148 0.000 1.406 31 H CB 0.407 30.084 29.762 -0.142 0.000 1.442 31 H HN 0.217 nan 8.280 nan 0.000 0.482 32 L N 7.282 128.245 121.223 -0.434 0.000 2.265 32 L HA 0.170 4.511 4.340 0.003 0.000 0.289 32 L C -0.872 175.859 176.870 -0.232 0.000 1.033 32 L CA -0.518 54.205 54.840 -0.195 0.000 0.814 32 L CB -0.170 41.848 42.059 -0.067 0.000 1.203 32 L HN 0.741 nan 8.230 nan 0.000 0.423 33 Y N 2.051 122.428 120.300 0.128 0.000 2.486 33 Y HA 0.436 4.988 4.550 0.003 0.000 0.348 33 Y C 1.336 177.468 175.900 0.387 0.000 1.000 33 Y CA -0.070 58.179 58.100 0.249 0.000 1.253 33 Y CB 0.758 39.331 38.460 0.189 0.000 1.140 33 Y HN 0.706 nan 8.280 nan 0.000 0.526 34 G N 2.481 111.466 108.800 0.307 0.000 2.651 34 G HA2 0.040 4.002 3.960 0.003 0.000 0.260 34 G HA3 0.040 4.002 3.960 0.003 0.000 0.260 34 G C 0.916 175.648 174.900 -0.280 0.000 1.216 34 G CA -0.649 44.505 45.100 0.090 0.000 0.913 34 G HN 0.797 nan 8.290 nan 0.000 0.535 35 R N -0.784 119.077 120.500 -1.065 0.000 2.200 35 R HA -0.085 4.256 4.340 0.003 0.000 0.234 35 R C 0.668 176.624 176.300 -0.573 0.000 1.127 35 R CA 1.470 56.684 56.100 -1.477 0.000 0.989 35 R CB 0.044 29.272 30.300 -1.787 0.000 0.869 35 R HN 0.488 nan 8.270 nan 0.000 0.459 36 D N -0.255 119.958 120.400 -0.312 0.000 2.349 36 D HA -0.008 4.634 4.640 0.003 0.000 0.214 36 D C -0.069 176.238 176.300 0.011 0.000 1.063 36 D CA 0.441 54.364 54.000 -0.128 0.000 0.847 36 D CB 0.381 41.123 40.800 -0.097 0.000 0.933 36 D HN 0.144 nan 8.370 nan 0.000 0.513 37 D N 0.050 120.511 120.400 0.101 0.000 2.395 37 D HA 0.096 4.738 4.640 0.003 0.000 0.226 37 D C 1.775 178.327 176.300 0.420 0.000 1.146 37 D CA -0.123 54.050 54.000 0.288 0.000 0.830 37 D CB 0.288 41.332 40.800 0.407 0.000 0.958 37 D HN 0.101 nan 8.370 nan 0.000 0.501 38 R N 0.570 121.262 120.500 0.320 0.000 2.097 38 R HA -0.181 4.161 4.340 0.003 0.000 0.236 38 R C 1.596 178.101 176.300 0.342 0.000 1.135 38 R CA 1.139 57.475 56.100 0.394 0.000 0.934 38 R CB -0.180 30.223 30.300 0.173 0.000 0.846 38 R HN 0.080 nan 8.270 nan 0.000 0.431 39 E N 0.783 121.110 120.200 0.211 0.000 2.160 39 E HA -0.138 4.214 4.350 0.003 0.000 0.195 39 E C 1.825 178.520 176.600 0.157 0.000 0.991 39 E CA 1.335 57.824 56.400 0.149 0.000 0.810 39 E CB 0.010 29.770 29.700 0.099 0.000 0.742 39 E HN 0.270 nan 8.360 nan 0.000 0.466 40 K N -0.458 120.084 120.400 0.237 0.000 2.057 40 K HA -0.149 4.173 4.320 0.003 0.000 0.206 40 K C 2.059 178.832 176.600 0.288 0.000 1.050 40 K CA 1.219 57.675 56.287 0.282 0.000 0.935 40 K CB -0.394 32.346 32.500 0.401 0.000 0.715 40 K HN 0.343 nan 8.250 nan 0.000 0.439 41 W N 1.932 123.232 121.300 -0.000 0.000 2.333 41 W HA -0.259 4.402 4.660 0.002 0.000 0.316 41 W C 1.349 177.777 176.519 -0.153 0.000 1.215 41 W CA 0.984 58.085 57.345 -0.406 0.000 1.278 41 W CB -0.272 28.697 29.460 -0.818 0.000 1.154 41 W HN -0.041 nan 8.180 nan 0.000 0.486 42 L N 1.920 122.908 121.223 -0.391 0.000 2.089 42 L HA -0.189 4.153 4.340 0.003 0.000 0.213 42 L C 2.899 179.600 176.870 -0.281 0.000 1.079 42 L CA 2.410 56.995 54.840 -0.425 0.000 0.758 42 L CB -1.624 40.376 42.059 -0.099 0.000 0.891 42 L HN 0.177 nan 8.230 nan 0.000 0.433 43 G N -1.156 107.555 108.800 -0.149 0.000 2.394 43 G HA2 -0.206 3.756 3.960 0.003 0.000 0.215 43 G HA3 -0.206 3.756 3.960 0.003 0.000 0.215 43 G C 1.171 176.010 174.900 -0.101 0.000 1.165 43 G CA 0.752 45.810 45.100 -0.071 0.000 0.784 43 G HN 0.368 nan 8.290 nan 0.000 0.535 44 D N 0.236 120.546 120.400 -0.150 0.000 2.224 44 D HA -0.014 4.628 4.640 0.003 0.000 0.205 44 D C 2.108 178.196 176.300 -0.354 0.000 0.965 44 D CA 0.567 54.483 54.000 -0.141 0.000 0.852 44 D CB -0.163 40.667 40.800 0.050 0.000 0.947 44 D HN 0.335 nan 8.370 nan 0.000 0.494 45 K N -0.118 119.803 120.400 -0.799 0.000 2.107 45 K HA -0.191 4.131 4.320 0.003 0.000 0.211 45 K C 1.019 177.124 176.600 -0.825 0.000 1.049 45 K CA 1.361 56.876 56.287 -1.286 0.000 0.927 45 K CB -0.161 31.387 32.500 -1.587 0.000 0.714 45 K HN 0.159 nan 8.250 nan 0.000 0.452 46 F N -0.925 118.832 119.950 -0.320 0.000 2.678 46 F HA 0.188 4.717 4.527 0.003 0.000 0.305 46 F C 0.626 176.339 175.800 -0.145 0.000 1.090 46 F CA -0.241 57.644 58.000 -0.192 0.000 1.272 46 F CB 0.403 39.308 39.000 -0.159 0.000 1.060 46 F HN -0.016 nan 8.300 nan 0.000 0.576 47 N N -0.311 118.373 118.700 -0.028 0.000 2.238 47 N HA 0.127 4.868 4.740 0.003 0.000 0.222 47 N C 1.234 176.700 175.510 -0.075 0.000 1.133 47 N CA 0.161 53.191 53.050 -0.034 0.000 0.854 47 N CB 0.162 38.633 38.487 -0.027 0.000 1.041 47 N HN 0.089 nan 8.380 nan 0.000 0.510 48 M N -1.315 118.212 119.600 -0.121 0.000 2.337 48 M HA 0.318 4.800 4.480 0.003 0.000 0.256 48 M C 0.949 177.184 176.300 -0.109 0.000 1.075 48 M CA 0.235 55.443 55.300 -0.153 0.000 1.024 48 M CB 0.105 32.528 32.600 -0.295 0.000 1.429 48 M HN 0.178 nan 8.290 nan 0.000 0.497 49 G N 2.323 111.079 108.800 -0.073 0.000 2.147 49 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 49 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 49 G C -0.038 174.835 174.900 -0.044 0.000 1.005 49 G CA -0.185 44.889 45.100 -0.044 0.000 0.713 49 G HN 0.422 nan 8.290 nan 0.000 0.515 50 L N 0.729 121.911 121.223 -0.068 0.000 2.360 50 L HA 0.265 4.607 4.340 0.003 0.000 0.276 50 L C 1.344 178.196 176.870 -0.031 0.000 1.121 50 L CA -0.732 54.078 54.840 -0.050 0.000 0.845 50 L CB 0.587 42.605 42.059 -0.067 0.000 1.143 50 L HN 0.045 nan 8.230 nan 0.000 0.452 51 D N 3.296 123.689 120.400 -0.012 0.000 2.117 51 D HA -0.070 4.572 4.640 0.003 0.000 0.197 51 D C 0.517 176.818 176.300 0.002 0.000 0.987 51 D CA 1.684 55.683 54.000 -0.002 0.000 0.829 51 D CB 0.228 41.027 40.800 -0.001 0.000 0.961 51 D HN 0.343 nan 8.370 nan 0.000 0.460 52 L N 1.460 122.683 121.223 0.001 0.000 2.433 52 L HA 0.316 4.658 4.340 0.003 0.000 0.256 52 L C -2.571 174.300 176.870 0.003 0.000 1.063 52 L CA -1.723 53.120 54.840 0.006 0.000 0.922 52 L CB 2.106 44.176 42.059 0.018 0.000 1.238 52 L HN -0.329 nan 8.230 nan 0.000 0.466 53 P HA 0.143 nan 4.420 nan 0.000 0.264 53 P C -0.575 176.773 177.300 0.080 0.000 1.193 53 P CA 0.270 63.333 63.100 -0.062 0.000 0.763 53 P CB 0.597 32.057 31.700 -0.400 0.000 0.810 54 N N 2.078 120.913 118.700 0.225 0.000 3.348 54 N HA 0.353 5.094 4.740 0.003 0.000 0.233 54 N C -2.179 173.357 175.510 0.044 0.000 1.440 54 N CA -0.413 52.756 53.050 0.198 0.000 0.887 54 N CB 0.678 39.228 38.487 0.106 0.000 1.410 54 N HN -0.008 nan 8.380 nan 0.000 0.502 55 L N 2.605 123.734 121.223 -0.157 0.000 2.313 55 L HA 0.659 5.000 4.340 0.003 0.000 0.283 55 L C -1.941 174.952 176.870 0.037 0.000 1.013 55 L CA -1.670 52.980 54.840 -0.316 0.000 0.816 55 L CB 1.278 42.784 42.059 -0.921 0.000 1.236 55 L HN 0.461 nan 8.230 nan 0.000 0.419 56 P HA 0.351 nan 4.420 nan 0.000 0.278 56 P C -1.627 175.660 177.300 -0.022 0.000 1.266 56 P CA -0.263 62.797 63.100 -0.066 0.000 0.807 56 P CB 1.122 32.698 31.700 -0.206 0.000 1.094 57 Y N -1.658 118.632 120.300 -0.018 0.000 2.570 57 Y HA 0.728 5.279 4.550 0.003 0.000 0.345 57 Y C -1.642 174.330 175.900 0.119 0.000 1.014 57 Y CA -1.784 56.343 58.100 0.045 0.000 1.063 57 Y CB 1.332 39.822 38.460 0.049 0.000 1.272 57 Y HN 0.433 nan 8.280 nan 0.000 0.477 58 Y N 2.650 123.093 120.300 0.239 0.000 2.386 58 Y HA 0.770 5.321 4.550 0.002 0.000 0.334 58 Y C -1.972 174.045 175.900 0.194 0.000 1.002 58 Y CA -1.341 56.855 58.100 0.159 0.000 1.068 58 Y CB 1.402 39.903 38.460 0.069 0.000 1.203 58 Y HN 0.732 nan 8.280 nan 0.000 0.443 59 I N 7.003 127.490 120.570 -0.139 0.000 2.534 59 I HA 0.360 4.532 4.170 0.003 0.000 0.288 59 I C -1.428 174.543 176.117 -0.244 0.000 1.077 59 I CA -0.518 60.739 61.300 -0.072 0.000 1.051 59 I CB 1.818 39.836 38.000 0.030 0.000 1.234 59 I HN 0.741 nan 8.210 nan 0.000 0.425 60 D N 2.992 123.333 120.400 -0.099 0.000 2.895 60 D HA 0.197 4.839 4.640 0.003 0.000 0.320 60 D C 0.163 176.491 176.300 0.047 0.000 1.249 60 D CA -0.439 53.541 54.000 -0.033 0.000 0.997 60 D CB 0.607 41.405 40.800 -0.003 0.000 1.430 60 D HN 0.272 nan 8.370 nan 0.000 0.558 61 D N -0.577 119.863 120.400 0.066 0.000 2.178 61 D HA -0.108 4.533 4.640 0.003 0.000 0.201 61 D C 1.237 177.582 176.300 0.075 0.000 0.980 61 D CA 1.148 55.185 54.000 0.061 0.000 0.842 61 D CB 0.346 41.181 40.800 0.058 0.000 0.948 61 D HN 0.320 nan 8.370 nan 0.000 0.472 62 K N -1.294 119.179 120.400 0.121 0.000 2.354 62 K HA 0.112 4.433 4.320 0.003 0.000 0.194 62 K C -0.065 176.580 176.600 0.074 0.000 1.045 62 K CA -0.018 56.340 56.287 0.118 0.000 1.026 62 K CB 1.101 33.710 32.500 0.183 0.000 0.866 62 K HN -0.004 nan 8.250 nan 0.000 0.530 63 C N -0.086 119.257 119.300 0.072 0.000 3.285 63 C HA 0.436 4.898 4.460 0.003 0.000 0.325 63 C C -1.882 173.135 174.990 0.045 0.000 1.304 63 C CA -1.030 57.974 59.018 -0.023 0.000 1.319 63 C CB 1.458 29.026 27.740 -0.286 0.000 1.640 63 C HN 0.194 nan 8.230 nan 0.000 0.477 64 K N 2.449 122.857 120.400 0.014 0.000 2.324 64 K HA 0.891 5.213 4.320 0.003 0.000 0.253 64 K C -1.558 175.068 176.600 0.044 0.000 0.932 64 K CA -0.499 55.825 56.287 0.062 0.000 0.799 64 K CB 1.736 34.250 32.500 0.023 0.000 1.154 64 K HN 0.285 nan 8.250 nan 0.000 0.425 65 L N 1.410 122.705 121.223 0.121 0.000 2.466 65 L HA 0.508 4.850 4.340 0.003 0.000 0.258 65 L C -0.335 176.608 176.870 0.121 0.000 0.973 65 L CA -0.361 54.520 54.840 0.068 0.000 0.826 65 L CB 2.124 44.184 42.059 0.001 0.000 1.372 65 L HN 0.927 nan 8.230 nan 0.000 0.409 66 T N -0.770 113.826 114.554 0.070 0.000 2.883 66 T HA 0.795 5.147 4.350 0.003 0.000 0.284 66 T C -1.194 173.523 174.700 0.029 0.000 1.041 66 T CA -0.706 61.441 62.100 0.077 0.000 1.007 66 T CB 1.968 70.886 68.868 0.084 0.000 1.220 66 T HN 0.395 nan 8.240 nan 0.000 0.552 67 Q N 0.271 120.084 119.800 0.022 0.000 2.476 67 Q HA -0.122 4.220 4.340 0.003 0.000 0.256 67 Q C 1.159 177.144 176.000 -0.024 0.000 1.269 67 Q CA 0.691 56.495 55.803 0.001 0.000 0.627 67 Q CB -1.686 27.053 28.738 0.002 0.000 0.751 67 Q HN 1.205 nan 8.270 nan 0.000 0.317 68 S N -0.033 115.641 115.700 -0.044 0.000 2.370 68 S HA -0.197 4.275 4.470 0.003 0.000 0.226 68 S C 1.680 176.247 174.600 -0.055 0.000 1.033 68 S CA 1.817 59.969 58.200 -0.079 0.000 1.011 68 S CB -0.410 62.717 63.200 -0.121 0.000 0.852 68 S HN 0.901 nan 8.310 nan 0.000 0.457 69 V N 0.413 120.314 119.914 -0.021 0.000 2.548 69 V HA 0.222 4.344 4.120 0.003 0.000 0.249 69 V C 2.612 178.683 176.094 -0.038 0.000 1.055 69 V CA 1.233 63.535 62.300 0.003 0.000 1.065 69 V CB -1.473 30.383 31.823 0.054 0.000 0.681 69 V HN 0.540 nan 8.190 nan 0.000 0.462 70 A N 0.812 123.610 122.820 -0.038 0.000 1.933 70 A HA -0.048 4.274 4.320 0.003 0.000 0.218 70 A C 2.171 179.704 177.584 -0.084 0.000 1.175 70 A CA 2.142 54.148 52.037 -0.052 0.000 0.628 70 A CB -0.663 18.312 19.000 -0.041 0.000 0.814 70 A HN 0.612 nan 8.150 nan 0.000 0.444 71 I N -0.918 119.591 120.570 -0.102 0.000 2.142 71 I HA -0.311 3.861 4.170 0.003 0.000 0.240 71 I C 2.768 178.775 176.117 -0.183 0.000 1.078 71 I CA 1.668 62.866 61.300 -0.170 0.000 1.343 71 I CB -0.363 37.559 38.000 -0.130 0.000 1.046 71 I HN 0.322 nan 8.210 nan 0.000 0.405 72 M N -0.112 119.394 119.600 -0.157 0.000 2.106 72 M HA -0.255 4.226 4.480 0.003 0.000 0.259 72 M C 2.502 178.609 176.300 -0.323 0.000 1.068 72 M CA 1.923 57.106 55.300 -0.196 0.000 1.100 72 M CB -0.468 32.065 32.600 -0.110 0.000 1.351 72 M HN 0.132 nan 8.290 nan 0.000 0.404 73 R N -1.174 119.133 120.500 -0.322 0.000 2.092 73 R HA -0.169 4.173 4.340 0.003 0.000 0.231 73 R C 2.157 178.377 176.300 -0.135 0.000 1.119 73 R CA 1.611 57.525 56.100 -0.310 0.000 0.970 73 R CB -0.497 29.701 30.300 -0.170 0.000 0.864 73 R HN 0.472 nan 8.270 nan 0.000 0.440 74 Y N 1.307 121.471 120.300 -0.226 0.000 2.114 74 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 74 Y C 2.083 177.886 175.900 -0.161 0.000 1.143 74 Y CA 1.518 59.498 58.100 -0.199 0.000 1.135 74 Y CB -0.087 38.200 38.460 -0.289 0.000 0.980 74 Y HN -0.097 nan 8.280 nan 0.000 0.499 75 I N 0.525 120.911 120.570 -0.306 0.000 2.163 75 I HA -0.367 3.805 4.170 0.003 0.000 0.243 75 I C 2.696 178.751 176.117 -0.103 0.000 1.085 75 I CA 1.417 62.564 61.300 -0.255 0.000 1.347 75 I CB -0.698 37.201 38.000 -0.169 0.000 1.044 75 I HN 0.356 nan 8.210 nan 0.000 0.408 76 A N -0.129 122.620 122.820 -0.118 0.000 1.930 76 A HA -0.251 4.071 4.320 0.003 0.000 0.217 76 A C 2.075 179.655 177.584 -0.006 0.000 1.175 76 A CA 1.932 53.947 52.037 -0.037 0.000 0.627 76 A CB -0.564 18.387 19.000 -0.082 0.000 0.815 76 A HN 0.389 nan 8.150 nan 0.000 0.443 77 D N -0.216 120.142 120.400 -0.071 0.000 2.144 77 D HA -0.116 4.526 4.640 0.003 0.000 0.199 77 D C 1.833 178.089 176.300 -0.072 0.000 0.984 77 D CA 1.200 55.171 54.000 -0.048 0.000 0.834 77 D CB -0.126 40.656 40.800 -0.029 0.000 0.955 77 D HN 0.442 nan 8.370 nan 0.000 0.465 78 K N -0.777 119.527 120.400 -0.160 0.000 2.209 78 K HA -0.077 4.245 4.320 0.003 0.000 0.204 78 K C 1.482 177.947 176.600 -0.225 0.000 1.048 78 K CA 0.795 56.949 56.287 -0.221 0.000 0.940 78 K CB 0.032 32.327 32.500 -0.343 0.000 0.729 78 K HN 0.377 nan 8.250 nan 0.000 0.451 79 H N -0.994 118.026 119.070 -0.084 0.000 2.520 79 H HA 0.135 4.693 4.556 0.004 0.000 0.284 79 H C 0.592 175.911 175.328 -0.015 0.000 1.037 79 H CA 0.443 56.468 56.048 -0.039 0.000 1.168 79 H CB 0.756 30.506 29.762 -0.020 0.000 1.497 79 H HN 0.352 nan 8.280 nan 0.000 0.547 80 G N 1.914 110.749 108.800 0.058 0.000 2.273 80 G HA2 -0.308 3.653 3.960 0.003 0.000 0.280 80 G HA3 -0.308 3.653 3.960 0.003 0.000 0.280 80 G C 0.737 175.675 174.900 0.064 0.000 1.047 80 G CA 0.495 45.622 45.100 0.045 0.000 0.869 80 G HN 0.401 nan 8.290 nan 0.000 0.502 81 M N -0.838 118.808 119.600 0.078 0.000 2.383 81 M HA 0.395 4.877 4.480 0.003 0.000 0.247 81 M C 1.966 178.322 176.300 0.094 0.000 1.117 81 M CA 0.194 55.547 55.300 0.088 0.000 0.995 81 M CB 0.341 33.005 32.600 0.107 0.000 1.480 81 M HN 0.275 nan 8.290 nan 0.000 0.485 82 L N -0.113 121.155 121.223 0.075 0.000 2.554 82 L HA 0.380 4.722 4.340 0.003 0.000 0.225 82 L C 0.644 177.559 176.870 0.074 0.000 1.104 82 L CA -0.125 54.767 54.840 0.086 0.000 0.866 82 L CB 0.206 42.300 42.059 0.059 0.000 1.047 82 L HN 0.438 nan 8.230 nan 0.000 0.468 83 G N -1.118 107.717 108.800 0.058 0.000 2.528 83 G HA2 -0.120 3.842 3.960 0.003 0.000 0.681 83 G HA3 -0.120 3.842 3.960 0.003 0.000 0.681 83 G C -0.027 174.896 174.900 0.037 0.000 1.340 83 G CA -0.325 44.803 45.100 0.048 0.000 0.855 83 G HN -0.112 nan 8.290 nan 0.000 0.649 84 S N -0.737 114.982 115.700 0.032 0.000 2.503 84 S HA 0.356 4.827 4.470 0.003 0.000 0.215 84 S C 1.272 175.886 174.600 0.022 0.000 1.003 84 S CA 1.297 59.512 58.200 0.025 0.000 0.910 84 S CB 0.382 63.596 63.200 0.023 0.000 0.790 84 S HN 1.677 nan 8.310 nan 0.000 0.514 85 T N -1.164 113.404 114.554 0.023 0.000 2.916 85 T HA 0.475 4.827 4.350 0.003 0.000 0.292 85 T C -2.716 171.996 174.700 0.021 0.000 1.064 85 T CA -2.002 60.110 62.100 0.020 0.000 1.011 85 T CB 1.639 70.517 68.868 0.018 0.000 1.152 85 T HN -0.308 nan 8.240 nan 0.000 0.510 86 P HA -0.123 nan 4.420 nan 0.000 0.215 86 P C 1.534 178.845 177.300 0.019 0.000 1.153 86 P CA 1.114 64.225 63.100 0.018 0.000 0.853 86 P CB 0.105 31.814 31.700 0.014 0.000 0.788 87 E N 0.240 120.450 120.200 0.018 0.000 2.107 87 E HA -0.175 4.177 4.350 0.003 0.000 0.191 87 E C 1.852 178.467 176.600 0.025 0.000 0.982 87 E CA 1.119 57.530 56.400 0.018 0.000 0.809 87 E CB -1.014 28.695 29.700 0.015 0.000 0.756 87 E HN 0.377 nan 8.360 nan 0.000 0.459 88 E N 0.981 121.199 120.200 0.029 0.000 2.051 88 E HA -0.104 4.248 4.350 0.003 0.000 0.192 88 E C 2.321 178.948 176.600 0.044 0.000 0.991 88 E CA 0.856 57.278 56.400 0.037 0.000 0.799 88 E CB -0.012 29.710 29.700 0.036 0.000 0.748 88 E HN 0.191 nan 8.360 nan 0.000 0.449 89 R N 0.145 120.669 120.500 0.041 0.000 2.081 89 R HA -0.104 4.238 4.340 0.003 0.000 0.235 89 R C 2.340 178.667 176.300 0.044 0.000 1.131 89 R CA 1.055 57.184 56.100 0.047 0.000 0.960 89 R CB -0.261 30.063 30.300 0.040 0.000 0.856 89 R HN 0.101 nan 8.270 nan 0.000 0.436 90 A N 1.245 124.084 122.820 0.032 0.000 1.902 90 A HA -0.159 4.163 4.320 0.003 0.000 0.217 90 A C 2.081 179.677 177.584 0.020 0.000 1.181 90 A CA 1.153 53.204 52.037 0.023 0.000 0.623 90 A CB -0.320 18.688 19.000 0.014 0.000 0.818 90 A HN 0.217 nan 8.150 nan 0.000 0.443 91 R N -0.676 119.841 120.500 0.028 0.000 2.092 91 R HA 0.014 4.356 4.340 0.003 0.000 0.231 91 R C 1.912 178.235 176.300 0.039 0.000 1.119 91 R CA 1.417 57.535 56.100 0.030 0.000 0.970 91 R CB -0.421 29.912 30.300 0.055 0.000 0.864 91 R HN 0.566 nan 8.270 nan 0.000 0.440 92 I N 0.216 120.820 120.570 0.056 0.000 2.315 92 I HA -0.231 3.940 4.170 0.003 0.000 0.248 92 I C 2.058 178.209 176.117 0.057 0.000 1.117 92 I CA 1.096 62.434 61.300 0.063 0.000 1.404 92 I CB -0.128 37.925 38.000 0.089 0.000 1.071 92 I HN 0.064 nan 8.210 nan 0.000 0.419 93 S N 0.543 116.278 115.700 0.058 0.000 2.382 93 S HA -0.211 4.260 4.470 0.003 0.000 0.228 93 S C 1.981 176.594 174.600 0.021 0.000 1.027 93 S CA 1.509 59.741 58.200 0.053 0.000 0.991 93 S CB -0.282 62.944 63.200 0.043 0.000 0.823 93 S HN 0.446 nan 8.310 nan 0.000 0.469 94 M N 1.169 120.763 119.600 -0.010 0.000 2.086 94 M HA -0.091 4.391 4.480 0.003 0.000 0.261 94 M C 1.809 178.058 176.300 -0.084 0.000 1.067 94 M CA 1.690 56.954 55.300 -0.060 0.000 1.116 94 M CB -0.346 32.197 32.600 -0.096 0.000 1.348 94 M HN 0.237 nan 8.290 nan 0.000 0.407 95 I N 0.368 120.890 120.570 -0.079 0.000 2.163 95 I HA -0.311 3.861 4.170 0.003 0.000 0.243 95 I C 2.515 178.684 176.117 0.088 0.000 1.085 95 I CA 1.844 63.122 61.300 -0.037 0.000 1.347 95 I CB -0.788 37.238 38.000 0.043 0.000 1.044 95 I HN 0.492 nan 8.210 nan 0.000 0.408 96 E N 1.220 121.445 120.200 0.043 0.000 2.070 96 E HA -0.238 4.114 4.350 0.003 0.000 0.197 96 E C 2.294 178.939 176.600 0.076 0.000 1.004 96 E CA 1.642 58.076 56.400 0.056 0.000 0.805 96 E CB -0.280 29.474 29.700 0.090 0.000 0.744 96 E HN 0.533 nan 8.360 nan 0.000 0.451 97 G N 0.478 109.310 108.800 0.054 0.000 2.402 97 G HA2 -0.225 3.736 3.960 0.003 0.000 0.216 97 G HA3 -0.225 3.736 3.960 0.003 0.000 0.216 97 G C 1.666 176.607 174.900 0.068 0.000 1.162 97 G CA 0.958 46.086 45.100 0.046 0.000 0.777 97 G HN 0.428 nan 8.290 nan 0.000 0.539 98 A N 1.200 124.062 122.820 0.071 0.000 1.933 98 A HA 0.256 4.578 4.320 0.003 0.000 0.218 98 A C 2.807 180.622 177.584 0.385 0.000 1.175 98 A CA 2.235 54.357 52.037 0.140 0.000 0.628 98 A CB -0.764 18.192 19.000 -0.073 0.000 0.814 98 A HN 0.773 nan 8.150 nan 0.000 0.444 99 A N -1.097 121.941 122.820 0.363 0.000 1.902 99 A HA -0.132 4.189 4.320 0.003 0.000 0.217 99 A C 2.153 179.787 177.584 0.083 0.000 1.181 99 A CA 2.271 54.397 52.037 0.148 0.000 0.623 99 A CB -0.484 18.533 19.000 0.028 0.000 0.818 99 A HN 0.521 nan 8.150 nan 0.000 0.443 100 M N 0.320 119.974 119.600 0.090 0.000 2.117 100 M HA -0.128 4.354 4.480 0.003 0.000 0.262 100 M C 1.139 177.489 176.300 0.083 0.000 1.065 100 M CA 1.979 57.320 55.300 0.069 0.000 1.114 100 M CB -0.741 31.893 32.600 0.058 0.000 1.361 100 M HN 0.378 nan 8.290 nan 0.000 0.408 101 D N -0.166 120.297 120.400 0.105 0.000 2.123 101 D HA -0.173 4.469 4.640 0.003 0.000 0.196 101 D C 1.985 178.374 176.300 0.149 0.000 0.992 101 D CA 1.296 55.365 54.000 0.114 0.000 0.833 101 D CB -0.547 40.319 40.800 0.110 0.000 0.954 101 D HN 0.355 nan 8.370 nan 0.000 0.455 102 L N 0.612 121.937 121.223 0.171 0.000 2.046 102 L HA -0.110 4.231 4.340 0.003 0.000 0.208 102 L C 2.234 179.181 176.870 0.128 0.000 1.077 102 L CA 1.599 56.529 54.840 0.150 0.000 0.747 102 L CB -0.359 41.721 42.059 0.034 0.000 0.896 102 L HN -0.183 nan 8.230 nan 0.000 0.432 103 R N -1.036 119.516 120.500 0.087 0.000 2.075 103 R HA -0.083 4.258 4.340 0.003 0.000 0.232 103 R C 2.021 178.419 176.300 0.163 0.000 1.126 103 R CA 1.713 57.878 56.100 0.108 0.000 0.963 103 R CB -0.378 29.959 30.300 0.061 0.000 0.858 103 R HN 0.265 nan 8.270 nan 0.000 0.435 104 M N -0.579 119.090 119.600 0.114 0.000 2.319 104 M HA 0.112 4.594 4.480 0.003 0.000 0.265 104 M C 2.037 178.389 176.300 0.086 0.000 1.068 104 M CA 1.440 56.786 55.300 0.077 0.000 1.118 104 M CB -1.181 31.446 32.600 0.044 0.000 1.395 104 M HN 0.367 nan 8.290 nan 0.000 0.435 105 G N -0.964 107.928 108.800 0.153 0.000 2.422 105 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 105 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 105 G C 1.451 176.389 174.900 0.063 0.000 1.140 105 G CA 0.251 45.462 45.100 0.184 0.000 0.775 105 G HN 0.386 nan 8.290 nan 0.000 0.545 106 F N 0.923 120.853 119.950 -0.034 0.000 2.187 106 F HA 0.071 4.600 4.527 0.003 0.000 0.295 106 F C 2.647 178.393 175.800 -0.089 0.000 1.091 106 F CA 0.734 58.642 58.000 -0.153 0.000 1.308 106 F CB -0.287 38.731 39.000 0.029 0.000 1.030 106 F HN -0.014 nan 8.300 nan 0.000 0.487 107 V N 1.270 121.204 119.914 0.033 0.000 2.252 107 V HA -0.346 3.776 4.120 0.003 0.000 0.249 107 V C 2.621 178.698 176.094 -0.028 0.000 1.056 107 V CA 2.332 64.633 62.300 0.002 0.000 1.022 107 V CB -0.589 31.210 31.823 -0.040 0.000 0.641 107 V HN 0.280 nan 8.190 nan 0.000 0.445 108 R N -0.939 119.514 120.500 -0.077 0.000 2.096 108 R HA -0.109 4.232 4.340 0.003 0.000 0.235 108 R C 2.234 178.495 176.300 -0.065 0.000 1.127 108 R CA 1.461 57.525 56.100 -0.061 0.000 0.968 108 R CB -0.581 29.693 30.300 -0.042 0.000 0.861 108 R HN 0.456 nan 8.270 nan 0.000 0.440 109 V N -0.077 119.714 119.914 -0.206 0.000 2.719 109 V HA -0.169 3.953 4.120 0.003 0.000 0.252 109 V C 1.803 177.832 176.094 -0.108 0.000 1.065 109 V CA 1.364 63.524 62.300 -0.234 0.000 1.086 109 V CB -0.007 31.459 31.823 -0.595 0.000 0.700 109 V HN 0.435 nan 8.190 nan 0.000 0.467 110 C N -0.777 118.374 119.300 -0.247 0.000 2.539 110 C HA 0.095 4.557 4.460 0.003 0.000 0.268 110 C C 2.036 176.919 174.990 -0.179 0.000 1.395 110 C CA 0.288 59.134 59.018 -0.286 0.000 1.757 110 C CB -1.275 26.160 27.740 -0.508 0.000 1.851 110 C HN 0.711 nan 8.230 nan 0.000 0.545 111 Y N -0.588 119.622 120.300 -0.149 0.000 2.442 111 Y HA 0.202 4.754 4.550 0.003 0.000 0.250 111 Y C 1.260 177.137 175.900 -0.039 0.000 1.113 111 Y CA -0.205 57.837 58.100 -0.097 0.000 1.273 111 Y CB -0.023 38.383 38.460 -0.089 0.000 1.138 111 Y HN 0.188 nan 8.280 nan 0.000 0.522 112 N N 2.531 121.307 118.700 0.127 0.000 2.411 112 N HA -0.062 4.680 4.740 0.003 0.000 0.265 112 N C -2.039 173.533 175.510 0.103 0.000 1.266 112 N CA -0.593 52.518 53.050 0.102 0.000 0.889 112 N CB 1.153 39.691 38.487 0.084 0.000 1.069 112 N HN 0.057 nan 8.380 nan 0.000 0.476 113 P HA -0.114 nan 4.420 nan 0.000 0.217 113 P C -0.310 177.039 177.300 0.081 0.000 1.148 113 P CA 1.597 64.736 63.100 0.065 0.000 0.828 113 P CB 0.225 31.954 31.700 0.049 0.000 0.783 114 K N -1.164 119.286 120.400 0.083 0.000 2.847 114 K HA 0.163 4.485 4.320 0.003 0.000 0.213 114 K C 0.522 177.176 176.600 0.090 0.000 1.174 114 K CA -0.441 55.892 56.287 0.077 0.000 1.095 114 K CB -0.453 32.071 32.500 0.039 0.000 1.581 114 K HN 0.038 nan 8.250 nan 0.000 0.514 115 F N 2.350 122.297 119.950 -0.004 0.000 2.120 115 F HA -0.223 4.306 4.527 0.003 0.000 0.300 115 F C 1.774 177.570 175.800 -0.006 0.000 1.095 115 F CA 1.742 59.731 58.000 -0.018 0.000 1.249 115 F CB 0.313 39.307 39.000 -0.011 0.000 0.995 115 F HN 0.201 nan 8.300 nan 0.000 0.480 116 E N 0.605 120.687 120.200 -0.197 0.000 2.072 116 E HA -0.203 4.148 4.350 0.003 0.000 0.191 116 E C 2.132 178.603 176.600 -0.215 0.000 0.985 116 E CA 1.416 57.646 56.400 -0.283 0.000 0.801 116 E CB -0.577 29.106 29.700 -0.028 0.000 0.750 116 E HN 0.647 nan 8.360 nan 0.000 0.452 117 E N 0.446 120.580 120.200 -0.111 0.000 2.268 117 E HA -0.107 4.245 4.350 0.003 0.000 0.195 117 E C 2.040 178.588 176.600 -0.087 0.000 0.995 117 E CA 1.301 57.658 56.400 -0.073 0.000 0.836 117 E CB 0.290 29.974 29.700 -0.028 0.000 0.763 117 E HN 0.212 nan 8.360 nan 0.000 0.491 118 V N -1.681 118.156 119.914 -0.128 0.000 3.570 118 V HA 0.023 4.144 4.120 0.003 0.000 0.257 118 V C 2.048 178.073 176.094 -0.114 0.000 1.272 118 V CA 0.498 62.745 62.300 -0.088 0.000 1.079 118 V CB 0.005 31.803 31.823 -0.042 0.000 0.829 118 V HN 0.069 nan 8.190 nan 0.000 0.454 119 K N 2.165 122.393 120.400 -0.288 0.000 2.218 119 K HA -0.073 4.249 4.320 0.003 0.000 0.205 119 K C 1.998 178.561 176.600 -0.063 0.000 1.046 119 K CA 2.210 58.325 56.287 -0.286 0.000 0.933 119 K CB -0.968 31.088 32.500 -0.740 0.000 0.728 119 K HN 0.488 nan 8.250 nan 0.000 0.454 120 G N 1.316 110.070 108.800 -0.078 0.000 2.403 120 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 120 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 120 G C 0.626 175.532 174.900 0.010 0.000 1.154 120 G CA 0.896 45.980 45.100 -0.026 0.000 0.784 120 G HN 0.366 nan 8.290 nan 0.000 0.538 121 D N -0.944 119.470 120.400 0.023 0.000 2.178 121 D HA -0.086 4.556 4.640 0.003 0.000 0.202 121 D C 1.834 178.182 176.300 0.080 0.000 0.974 121 D CA 0.534 54.557 54.000 0.040 0.000 0.841 121 D CB -0.188 40.635 40.800 0.038 0.000 0.953 121 D HN 0.368 nan 8.370 nan 0.000 0.478 122 Y N 0.745 121.036 120.300 -0.014 0.000 2.200 122 Y HA -0.108 4.443 4.550 0.003 0.000 0.290 122 Y C 1.688 177.604 175.900 0.026 0.000 1.137 122 Y CA 0.960 59.068 58.100 0.014 0.000 1.163 122 Y CB -0.142 38.328 38.460 0.016 0.000 0.988 122 Y HN -0.094 nan 8.280 nan 0.000 0.518 123 L N 0.697 121.912 121.223 -0.013 0.000 2.217 123 L HA -0.123 4.218 4.340 0.003 0.000 0.211 123 L C 2.173 178.997 176.870 -0.076 0.000 1.107 123 L CA 1.451 56.245 54.840 -0.077 0.000 0.783 123 L CB -0.996 41.069 42.059 0.010 0.000 0.919 123 L HN 0.178 nan 8.230 nan 0.000 0.442 124 K N -0.535 119.839 120.400 -0.043 0.000 2.026 124 K HA -0.227 4.095 4.320 0.003 0.000 0.208 124 K C 1.977 178.550 176.600 -0.045 0.000 1.048 124 K CA 1.633 57.902 56.287 -0.029 0.000 0.929 124 K CB 0.022 32.516 32.500 -0.010 0.000 0.713 124 K HN 0.147 nan 8.250 nan 0.000 0.439 125 E N 0.870 121.024 120.200 -0.077 0.000 2.250 125 E HA -0.085 4.267 4.350 0.003 0.000 0.192 125 E C 1.743 178.269 176.600 -0.123 0.000 0.986 125 E CA 0.178 56.534 56.400 -0.074 0.000 0.849 125 E CB -0.017 29.657 29.700 -0.043 0.000 0.797 125 E HN 0.114 nan 8.360 nan 0.000 0.482 126 L N 1.034 122.111 121.223 -0.243 0.000 2.043 126 L HA -0.057 4.285 4.340 0.003 0.000 0.212 126 L C -1.028 175.785 176.870 -0.095 0.000 1.075 126 L CA 2.002 56.681 54.840 -0.268 0.000 0.752 126 L CB -1.171 40.640 42.059 -0.412 0.000 0.891 126 L HN 0.118 nan 8.230 nan 0.000 0.432 127 P HA -0.140 nan 4.420 nan 0.000 0.216 127 P C 1.637 178.972 177.300 0.058 0.000 1.153 127 P CA 2.064 65.237 63.100 0.120 0.000 0.858 127 P CB -0.187 31.607 31.700 0.157 0.000 0.789 128 T N -1.134 113.431 114.554 0.018 0.000 2.746 128 T HA -0.129 4.223 4.350 0.003 0.000 0.267 128 T C 1.696 176.364 174.700 -0.052 0.000 1.039 128 T CA 2.075 64.171 62.100 -0.005 0.000 1.142 128 T CB -1.254 67.609 68.868 -0.008 0.000 0.866 128 T HN 0.214 nan 8.240 nan 0.000 0.444 129 T N 2.474 117.001 114.554 -0.045 0.000 2.746 129 T HA 0.040 4.392 4.350 0.003 0.000 0.267 129 T C 1.985 176.695 174.700 0.017 0.000 1.039 129 T CA 0.883 62.981 62.100 -0.004 0.000 1.142 129 T CB -0.408 68.490 68.868 0.049 0.000 0.866 129 T HN 0.257 nan 8.240 nan 0.000 0.444 130 L N 0.537 121.684 121.223 -0.126 0.000 2.109 130 L HA -0.026 4.316 4.340 0.003 0.000 0.207 130 L C 2.727 179.174 176.870 -0.705 0.000 1.086 130 L CA 1.173 55.805 54.840 -0.347 0.000 0.760 130 L CB -0.496 41.272 42.059 -0.486 0.000 0.910 130 L HN 0.224 nan 8.230 nan 0.000 0.437 131 K N 0.589 120.549 120.400 -0.733 0.000 2.020 131 K HA -0.287 4.034 4.320 0.003 0.000 0.212 131 K C 2.262 178.753 176.600 -0.181 0.000 1.050 131 K CA 2.020 58.066 56.287 -0.400 0.000 0.929 131 K CB -0.174 32.321 32.500 -0.008 0.000 0.714 131 K HN 0.160 nan 8.250 nan 0.000 0.443 132 M N -0.540 118.963 119.600 -0.162 0.000 2.080 132 M HA -0.212 4.269 4.480 0.003 0.000 0.260 132 M C 1.631 177.809 176.300 -0.203 0.000 1.068 132 M CA 1.966 57.149 55.300 -0.196 0.000 1.109 132 M CB -0.278 32.149 32.600 -0.288 0.000 1.342 132 M HN 0.305 nan 8.290 nan 0.000 0.405 133 W N -0.286 120.926 121.300 -0.146 0.000 2.388 133 W HA -0.152 4.510 4.660 0.002 0.000 0.294 133 W C 2.998 179.464 176.519 -0.088 0.000 1.212 133 W CA 1.382 58.666 57.345 -0.102 0.000 1.271 133 W CB -0.631 28.730 29.460 -0.165 0.000 1.126 133 W HN 0.299 nan 8.180 nan 0.000 0.535 134 S N 0.458 116.187 115.700 0.049 0.000 2.356 134 S HA -0.211 4.261 4.470 0.003 0.000 0.223 134 S C 1.778 176.406 174.600 0.048 0.000 1.032 134 S CA 1.828 60.048 58.200 0.033 0.000 1.005 134 S CB -0.506 62.714 63.200 0.034 0.000 0.867 134 S HN 0.197 nan 8.310 nan 0.000 0.449 135 N N 0.569 119.290 118.700 0.035 0.000 2.166 135 N HA -0.062 4.679 4.740 0.003 0.000 0.186 135 N C 1.382 176.910 175.510 0.030 0.000 1.019 135 N CA 1.209 54.276 53.050 0.028 0.000 0.856 135 N CB -0.700 37.796 38.487 0.015 0.000 0.993 135 N HN 0.550 nan 8.380 nan 0.000 0.426 136 F N 1.473 121.363 119.950 -0.099 0.000 2.186 136 F HA 0.047 4.575 4.527 0.003 0.000 0.299 136 F C 2.103 177.867 175.800 -0.059 0.000 1.090 136 F CA 0.671 58.603 58.000 -0.112 0.000 1.307 136 F CB -0.320 38.554 39.000 -0.210 0.000 1.019 136 F HN -0.036 nan 8.300 nan 0.000 0.489 137 L N -0.225 120.902 121.223 -0.161 0.000 2.046 137 L HA 0.016 4.357 4.340 0.003 0.000 0.208 137 L C 1.981 178.717 176.870 -0.224 0.000 1.077 137 L CA 1.499 56.192 54.840 -0.245 0.000 0.747 137 L CB -1.282 40.704 42.059 -0.121 0.000 0.896 137 L HN 0.506 nan 8.230 nan 0.000 0.432 138 G N -0.012 108.711 108.800 -0.129 0.000 2.622 138 G HA2 -0.395 3.567 3.960 0.003 0.000 0.307 138 G HA3 -0.395 3.567 3.960 0.003 0.000 0.307 138 G C 0.381 175.240 174.900 -0.068 0.000 1.226 138 G CA 0.485 45.529 45.100 -0.093 0.000 0.997 138 G HN 0.415 nan 8.290 nan 0.000 0.551 139 D N 1.293 121.646 120.400 -0.080 0.000 2.369 139 D HA 0.181 4.823 4.640 0.003 0.000 0.211 139 D C 1.492 177.737 176.300 -0.090 0.000 1.077 139 D CA -0.007 53.956 54.000 -0.061 0.000 0.842 139 D CB 0.236 41.001 40.800 -0.057 0.000 0.947 139 D HN 0.293 nan 8.370 nan 0.000 0.509 140 R N -0.066 120.360 120.500 -0.123 0.000 2.734 140 R HA 0.088 4.430 4.340 0.003 0.000 0.266 140 R C 1.335 177.592 176.300 -0.073 0.000 1.044 140 R CA 0.345 56.358 56.100 -0.145 0.000 1.128 140 R CB 0.384 30.598 30.300 -0.142 0.000 1.010 140 R HN 0.243 nan 8.270 nan 0.000 0.461 141 H N 0.126 119.091 119.070 -0.175 0.000 2.395 141 H HA -0.020 4.538 4.556 0.003 0.000 0.299 141 H C -0.118 174.883 175.328 -0.544 0.000 1.070 141 H CA 0.718 56.520 56.048 -0.409 0.000 1.356 141 H CB 0.278 29.693 29.762 -0.578 0.000 1.401 141 H HN 0.419 nan 8.280 nan 0.000 0.524 142 Y N -1.641 118.777 120.300 0.198 0.000 2.665 142 Y HA 0.092 4.644 4.550 0.003 0.000 0.336 142 Y C 0.345 176.262 175.900 0.029 0.000 1.085 142 Y CA -1.171 57.040 58.100 0.185 0.000 1.096 142 Y CB 0.962 39.485 38.460 0.105 0.000 1.301 142 Y HN -0.208 nan 8.280 nan 0.000 0.493 143 L N 0.557 121.903 121.223 0.205 0.000 2.131 143 L HA -0.110 4.232 4.340 0.003 0.000 0.210 143 L C 1.898 178.820 176.870 0.087 0.000 1.092 143 L CA 2.309 57.218 54.840 0.115 0.000 0.759 143 L CB -1.398 40.796 42.059 0.226 0.000 0.903 143 L HN 0.908 nan 8.230 nan 0.000 0.435 144 T N -4.431 110.183 114.554 0.099 0.000 3.085 144 T HA 0.586 4.937 4.350 0.003 0.000 0.264 144 T C 0.775 175.502 174.700 0.045 0.000 1.019 144 T CA 0.290 62.432 62.100 0.070 0.000 0.910 144 T CB 0.713 69.621 68.868 0.067 0.000 1.059 144 T HN 0.407 nan 8.240 nan 0.000 0.542 145 G N 1.675 110.510 108.800 0.058 0.000 2.217 145 G HA2 0.063 4.025 3.960 0.003 0.000 0.126 145 G HA3 0.063 4.025 3.960 0.003 0.000 0.126 145 G C 0.629 175.608 174.900 0.132 0.000 1.293 145 G CA 0.261 45.389 45.100 0.047 0.000 1.219 145 G HN 0.774 nan 8.290 nan 0.000 0.477 146 S N -0.585 115.196 115.700 0.136 0.000 2.517 146 S HA 0.499 4.971 4.470 0.003 0.000 0.214 146 S C 0.899 175.713 174.600 0.356 0.000 0.991 146 S CA 1.183 59.521 58.200 0.229 0.000 0.906 146 S CB 0.348 63.609 63.200 0.103 0.000 0.789 146 S HN 0.935 nan 8.310 nan 0.000 0.513 147 S N 1.771 117.581 115.700 0.183 0.000 2.578 147 S HA 0.589 5.060 4.470 0.003 0.000 0.283 147 S C -0.073 174.363 174.600 -0.274 0.000 1.195 147 S CA -0.703 57.504 58.200 0.012 0.000 1.050 147 S CB 1.656 64.868 63.200 0.021 0.000 1.012 147 S HN 0.252 nan 8.310 nan 0.000 0.511 148 V N 2.472 122.017 119.914 -0.616 0.000 2.715 148 V HA 0.430 4.552 4.120 0.003 0.000 0.299 148 V C 0.543 176.346 176.094 -0.485 0.000 1.054 148 V CA -0.058 61.677 62.300 -0.942 0.000 1.077 148 V CB 1.351 32.412 31.823 -1.269 0.000 0.972 148 V HN 0.868 nan 8.190 nan 0.000 0.484 149 S N 1.398 116.826 115.700 -0.453 0.000 2.634 149 S HA 0.367 4.839 4.470 0.003 0.000 0.296 149 S C 1.039 175.496 174.600 -0.238 0.000 1.104 149 S CA -0.516 57.556 58.200 -0.213 0.000 0.920 149 S CB 1.297 64.419 63.200 -0.129 0.000 1.111 149 S HN 0.975 nan 8.310 nan 0.000 0.493 150 H N 2.239 121.286 119.070 -0.037 0.000 2.457 150 H HA -0.029 4.529 4.556 0.003 0.000 0.297 150 H C 1.726 177.092 175.328 0.063 0.000 1.092 150 H CA 1.874 57.982 56.048 0.099 0.000 1.309 150 H CB -0.739 29.074 29.762 0.086 0.000 1.382 150 H HN 0.318 nan 8.280 nan 0.000 0.535 151 V N 2.248 121.796 119.914 -0.610 0.000 2.490 151 V HA -0.224 3.898 4.120 0.003 0.000 0.250 151 V C 2.061 178.074 176.094 -0.135 0.000 1.061 151 V CA 2.113 64.184 62.300 -0.381 0.000 1.064 151 V CB -0.344 31.275 31.823 -0.340 0.000 0.670 151 V HN 0.451 nan 8.190 nan 0.000 0.461 152 D N -0.483 119.813 120.400 -0.173 0.000 2.144 152 D HA -0.134 4.508 4.640 0.003 0.000 0.200 152 D C 2.012 178.290 176.300 -0.035 0.000 0.978 152 D CA 1.239 55.216 54.000 -0.039 0.000 0.833 152 D CB -0.113 40.572 40.800 -0.191 0.000 0.961 152 D HN 0.458 nan 8.370 nan 0.000 0.470 153 F N 0.958 120.927 119.950 0.032 0.000 2.186 153 F HA -0.013 4.515 4.527 0.003 0.000 0.299 153 F C 2.557 178.421 175.800 0.106 0.000 1.090 153 F CA 0.578 58.612 58.000 0.058 0.000 1.307 153 F CB -0.654 38.337 39.000 -0.015 0.000 1.019 153 F HN -0.130 nan 8.300 nan 0.000 0.489 154 M N -0.569 119.147 119.600 0.195 0.000 2.065 154 M HA -0.204 4.278 4.480 0.003 0.000 0.259 154 M C 2.205 178.517 176.300 0.021 0.000 1.069 154 M CA 1.516 56.870 55.300 0.091 0.000 1.110 154 M CB -0.758 31.863 32.600 0.035 0.000 1.328 154 M HN -0.034 nan 8.290 nan 0.000 0.405 155 V N -0.753 119.141 119.914 -0.034 0.000 2.358 155 V HA -0.272 3.850 4.120 0.003 0.000 0.246 155 V C 2.114 178.205 176.094 -0.005 0.000 1.047 155 V CA 1.809 63.990 62.300 -0.198 0.000 1.035 155 V CB -0.943 30.623 31.823 -0.427 0.000 0.658 155 V HN 0.445 nan 8.190 nan 0.000 0.452 156 Y N 1.774 122.153 120.300 0.131 0.000 2.081 156 Y HA -0.339 4.213 4.550 0.003 0.000 0.280 156 Y C 2.635 178.577 175.900 0.070 0.000 1.163 156 Y CA 2.518 60.696 58.100 0.131 0.000 1.135 156 Y CB -0.267 38.233 38.460 0.068 0.000 0.970 156 Y HN 0.327 nan 8.280 nan 0.000 0.498 157 E N 0.770 120.979 120.200 0.015 0.000 2.085 157 E HA -0.229 4.123 4.350 0.003 0.000 0.194 157 E C 2.204 178.692 176.600 -0.185 0.000 0.994 157 E CA 1.759 58.109 56.400 -0.084 0.000 0.801 157 E CB -0.719 29.040 29.700 0.098 0.000 0.743 157 E HN 0.552 nan 8.360 nan 0.000 0.453 158 A N 0.347 123.073 122.820 -0.156 0.000 1.902 158 A HA -0.134 4.188 4.320 0.003 0.000 0.217 158 A C 2.361 179.783 177.584 -0.270 0.000 1.181 158 A CA 1.542 53.464 52.037 -0.193 0.000 0.623 158 A CB -0.717 18.181 19.000 -0.171 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.443 159 L N -0.912 120.149 121.223 -0.270 0.000 2.027 159 L HA -0.170 4.172 4.340 0.003 0.000 0.206 159 L C 2.400 179.125 176.870 -0.242 0.000 1.074 159 L CA 1.703 56.401 54.840 -0.236 0.000 0.745 159 L CB -0.598 41.361 42.059 -0.166 0.000 0.898 159 L HN 0.370 nan 8.230 nan 0.000 0.433 160 D N -0.669 119.516 120.400 -0.358 0.000 2.178 160 D HA -0.174 4.468 4.640 0.003 0.000 0.201 160 D C 2.179 178.491 176.300 0.020 0.000 0.980 160 D CA 1.061 54.929 54.000 -0.221 0.000 0.842 160 D CB 0.059 40.641 40.800 -0.362 0.000 0.948 160 D HN 0.299 nan 8.370 nan 0.000 0.472 161 C N -0.403 118.821 119.300 -0.126 0.000 2.476 161 C HA 0.046 4.507 4.460 0.003 0.000 0.278 161 C C 2.756 177.501 174.990 -0.409 0.000 1.274 161 C CA 0.033 58.940 59.018 -0.186 0.000 1.713 161 C CB -0.985 26.519 27.740 -0.395 0.000 2.039 161 C HN 0.400 nan 8.230 nan 0.000 0.484 162 I N 1.893 122.085 120.570 -0.629 0.000 2.361 162 I HA -0.235 3.937 4.170 0.003 0.000 0.251 162 I C 2.633 178.716 176.117 -0.056 0.000 1.133 162 I CA 1.700 62.671 61.300 -0.549 0.000 1.413 162 I CB -0.347 37.484 38.000 -0.281 0.000 1.073 162 I HN 0.431 nan 8.210 nan 0.000 0.424 163 R N 0.231 120.720 120.500 -0.019 0.000 2.148 163 R HA -0.175 4.167 4.340 0.003 0.000 0.227 163 R C 1.906 178.255 176.300 0.082 0.000 1.103 163 R CA 1.454 57.565 56.100 0.018 0.000 0.983 163 R CB -1.546 28.719 30.300 -0.058 0.000 0.874 163 R HN 0.279 nan 8.270 nan 0.000 0.451 164 Y N 0.242 120.665 120.300 0.205 0.000 2.256 164 Y HA -0.131 4.421 4.550 0.003 0.000 0.288 164 Y C 1.930 178.156 175.900 0.544 0.000 1.155 164 Y CA 1.346 59.677 58.100 0.385 0.000 1.203 164 Y CB -0.116 38.654 38.460 0.516 0.000 0.980 164 Y HN 0.140 nan 8.280 nan 0.000 0.530 165 L N -0.897 120.680 121.223 0.589 0.000 2.168 165 L HA 0.335 4.677 4.340 0.003 0.000 0.203 165 L C 0.902 177.910 176.870 0.230 0.000 1.078 165 L CA 1.039 56.072 54.840 0.320 0.000 0.780 165 L CB -0.357 41.797 42.059 0.160 0.000 0.939 165 L HN -0.067 nan 8.230 nan 0.000 0.451 166 A N -0.575 122.361 122.820 0.194 0.000 2.536 166 A HA 0.608 4.930 4.320 0.003 0.000 0.329 166 A C -2.032 175.602 177.584 0.084 0.000 1.321 166 A CA -1.012 51.099 52.037 0.123 0.000 0.804 166 A CB 0.220 19.281 19.000 0.102 0.000 1.126 166 A HN 0.183 nan 8.150 nan 0.000 0.480 167 P HA -0.133 nan 4.420 nan 0.000 0.218 167 P C 1.259 178.574 177.300 0.025 0.000 1.149 167 P CA 1.097 64.215 63.100 0.031 0.000 0.817 167 P CB 0.423 32.143 31.700 0.033 0.000 0.785 168 Q N -0.819 119.002 119.800 0.036 0.000 2.451 168 Q HA -0.054 4.288 4.340 0.003 0.000 0.206 168 Q C 1.814 177.842 176.000 0.046 0.000 0.947 168 Q CA 0.493 56.314 55.803 0.030 0.000 0.937 168 Q CB -1.345 27.406 28.738 0.021 0.000 1.025 168 Q HN 0.343 nan 8.270 nan 0.000 0.511 169 C N -1.140 118.199 119.300 0.066 0.000 2.396 169 C HA -0.122 4.340 4.460 0.003 0.000 0.277 169 C C 1.640 176.745 174.990 0.191 0.000 1.231 169 C CA 0.328 59.411 59.018 0.109 0.000 1.775 169 C CB -1.132 26.657 27.740 0.081 0.000 2.036 169 C HN 0.349 nan 8.230 nan 0.000 0.484 170 L N 0.948 122.258 121.223 0.146 0.000 2.592 170 L HA 0.185 4.527 4.340 0.003 0.000 0.227 170 L C 2.490 179.426 176.870 0.111 0.000 1.127 170 L CA 0.800 55.759 54.840 0.199 0.000 0.884 170 L CB -1.361 40.784 42.059 0.144 0.000 1.065 170 L HN 0.382 nan 8.230 nan 0.000 0.457 171 E N 0.790 121.009 120.200 0.032 0.000 2.038 171 E HA -0.212 4.139 4.350 0.003 0.000 0.195 171 E C 1.360 177.885 176.600 -0.124 0.000 1.000 171 E CA 1.412 57.793 56.400 -0.032 0.000 0.803 171 E CB 0.104 29.782 29.700 -0.037 0.000 0.750 171 E HN 0.411 nan 8.360 nan 0.000 0.448 172 D N -0.592 119.636 120.400 -0.287 0.000 2.263 172 D HA -0.125 4.517 4.640 0.003 0.000 0.208 172 D C 0.069 175.945 176.300 -0.706 0.000 0.971 172 D CA 0.696 54.337 54.000 -0.599 0.000 0.867 172 D CB -0.156 40.064 40.800 -0.966 0.000 0.929 172 D HN 0.117 nan 8.370 nan 0.000 0.492 173 F N 0.375 120.337 119.950 0.019 0.000 2.371 173 F HA 0.274 4.803 4.527 0.003 0.000 0.343 173 F C -1.533 174.287 175.800 0.033 0.000 1.150 173 F CA -2.270 55.746 58.000 0.028 0.000 1.220 173 F CB 1.409 40.430 39.000 0.036 0.000 1.475 173 F HN -0.166 nan 8.300 nan 0.000 0.521 174 P HA -0.148 nan 4.420 nan 0.000 0.221 174 P C 1.282 178.650 177.300 0.113 0.000 1.150 174 P CA 1.134 64.291 63.100 0.094 0.000 0.800 174 P CB 0.455 32.184 31.700 0.047 0.000 0.787 175 K N -0.054 120.423 120.400 0.130 0.000 2.148 175 K HA 0.034 4.356 4.320 0.003 0.000 0.204 175 K C 2.220 178.912 176.600 0.154 0.000 1.050 175 K CA 0.800 57.157 56.287 0.118 0.000 0.942 175 K CB -0.674 31.882 32.500 0.092 0.000 0.724 175 K HN 0.303 nan 8.250 nan 0.000 0.446 176 L N 0.681 122.005 121.223 0.169 0.000 2.109 176 L HA -0.086 4.256 4.340 0.003 0.000 0.207 176 L C 2.480 179.489 176.870 0.232 0.000 1.086 176 L CA 0.897 55.851 54.840 0.191 0.000 0.760 176 L CB -0.367 41.765 42.059 0.122 0.000 0.910 176 L HN 0.095 nan 8.230 nan 0.000 0.437 177 K N 0.589 121.093 120.400 0.173 0.000 2.009 177 K HA -0.216 4.106 4.320 0.003 0.000 0.210 177 K C 1.992 178.662 176.600 0.117 0.000 1.049 177 K CA 1.816 58.180 56.287 0.129 0.000 0.929 177 K CB -0.099 32.458 32.500 0.094 0.000 0.714 177 K HN 0.420 nan 8.250 nan 0.000 0.440 178 E N -0.228 120.039 120.200 0.112 0.000 2.072 178 E HA -0.178 4.174 4.350 0.003 0.000 0.191 178 E C 1.871 178.518 176.600 0.079 0.000 0.985 178 E CA 0.896 57.338 56.400 0.071 0.000 0.801 178 E CB -0.228 29.503 29.700 0.052 0.000 0.750 178 E HN 0.252 nan 8.360 nan 0.000 0.452 179 F N 2.456 122.406 119.950 0.000 0.000 2.091 179 F HA -0.274 4.255 4.527 0.003 0.000 0.299 179 F C 2.217 178.057 175.800 0.068 0.000 1.103 179 F CA 1.502 59.502 58.000 -0.000 0.000 1.228 179 F CB 0.089 39.101 39.000 0.019 0.000 0.984 179 F HN -0.203 nan 8.300 nan 0.000 0.477 180 K N 0.390 120.854 120.400 0.107 0.000 2.034 180 K HA -0.197 4.125 4.320 0.003 0.000 0.214 180 K C 2.275 178.898 176.600 0.039 0.000 1.051 180 K CA 1.964 58.331 56.287 0.134 0.000 0.931 180 K CB -0.799 31.806 32.500 0.175 0.000 0.715 180 K HN 0.312 nan 8.250 nan 0.000 0.446 181 S N 0.269 115.976 115.700 0.011 0.000 2.383 181 S HA -0.109 4.363 4.470 0.003 0.000 0.227 181 S C 1.952 176.502 174.600 -0.084 0.000 1.026 181 S CA 1.021 59.210 58.200 -0.018 0.000 0.981 181 S CB -0.115 63.080 63.200 -0.008 0.000 0.818 181 S HN 0.322 nan 8.310 nan 0.000 0.472 182 R N 0.846 121.263 120.500 -0.137 0.000 2.083 182 R HA -0.073 4.268 4.340 0.003 0.000 0.237 182 R C 2.001 178.203 176.300 -0.162 0.000 1.137 182 R CA 1.384 57.382 56.100 -0.170 0.000 0.951 182 R CB -0.294 29.856 30.300 -0.251 0.000 0.851 182 R HN 0.276 nan 8.270 nan 0.000 0.434 183 I N 1.284 121.680 120.570 -0.290 0.000 2.142 183 I HA -0.243 3.929 4.170 0.003 0.000 0.240 183 I C 1.987 177.943 176.117 -0.270 0.000 1.078 183 I CA 1.656 62.751 61.300 -0.341 0.000 1.343 183 I CB -1.232 36.377 38.000 -0.651 0.000 1.046 183 I HN 0.298 nan 8.210 nan 0.000 0.405 184 E N 0.593 120.633 120.200 -0.267 0.000 2.160 184 E HA -0.234 4.118 4.350 0.003 0.000 0.195 184 E C 1.293 177.841 176.600 -0.087 0.000 0.991 184 E CA 1.295 57.600 56.400 -0.158 0.000 0.810 184 E CB -0.079 29.592 29.700 -0.049 0.000 0.742 184 E HN 0.467 nan 8.360 nan 0.000 0.466 185 D N 0.007 120.363 120.400 -0.072 0.000 2.355 185 D HA 0.032 4.674 4.640 0.003 0.000 0.218 185 D C 0.039 176.330 176.300 -0.015 0.000 1.004 185 D CA 0.251 54.227 54.000 -0.041 0.000 0.880 185 D CB 0.090 40.864 40.800 -0.043 0.000 0.911 185 D HN 0.090 nan 8.370 nan 0.000 0.528 186 L N 1.543 122.765 121.223 -0.001 0.000 2.513 186 L HA 0.062 4.404 4.340 0.003 0.000 0.272 186 L C -1.090 175.813 176.870 0.055 0.000 1.187 186 L CA -1.198 53.680 54.840 0.063 0.000 0.895 186 L CB 0.543 42.679 42.059 0.129 0.000 1.147 186 L HN -0.155 nan 8.230 nan 0.000 0.483 187 P HA -0.213 nan 4.420 nan 0.000 0.215 187 P C 1.030 178.347 177.300 0.028 0.000 1.163 187 P CA 1.444 64.559 63.100 0.026 0.000 0.894 187 P CB 0.106 31.815 31.700 0.016 0.000 0.791 188 K N -1.087 119.336 120.400 0.038 0.000 2.283 188 K HA -0.042 4.280 4.320 0.003 0.000 0.202 188 K C 1.898 178.539 176.600 0.068 0.000 1.048 188 K CA 1.029 57.337 56.287 0.036 0.000 0.948 188 K CB -0.565 31.933 32.500 -0.005 0.000 0.742 188 K HN 0.223 nan 8.250 nan 0.000 0.458 189 I N 1.280 121.892 120.570 0.070 0.000 2.400 189 I HA -0.121 4.051 4.170 0.003 0.000 0.248 189 I C 2.408 178.528 176.117 0.006 0.000 1.109 189 I CA 0.908 62.239 61.300 0.051 0.000 1.425 189 I CB -0.727 37.283 38.000 0.016 0.000 1.094 189 I HN 0.153 nan 8.210 nan 0.000 0.425 190 K N 1.334 121.724 120.400 -0.017 0.000 2.057 190 K HA -0.137 4.185 4.320 0.003 0.000 0.207 190 K C 2.202 178.767 176.600 -0.058 0.000 1.049 190 K CA 1.462 57.717 56.287 -0.054 0.000 0.931 190 K CB 0.109 32.588 32.500 -0.036 0.000 0.714 190 K HN 0.221 nan 8.250 nan 0.000 0.440 191 A N 0.604 123.417 122.820 -0.010 0.000 1.845 191 A HA -0.223 4.099 4.320 0.003 0.000 0.215 191 A C 2.076 179.663 177.584 0.006 0.000 1.195 191 A CA 1.610 53.648 52.037 0.001 0.000 0.616 191 A CB -1.102 17.915 19.000 0.029 0.000 0.832 191 A HN 0.560 nan 8.150 nan 0.000 0.443 192 Y N 0.383 120.639 120.300 -0.074 0.000 2.165 192 Y HA -0.241 4.311 4.550 0.004 0.000 0.286 192 Y C 2.301 178.090 175.900 -0.186 0.000 1.155 192 Y CA 2.266 60.333 58.100 -0.054 0.000 1.164 192 Y CB -0.348 38.110 38.460 -0.004 0.000 0.978 192 Y HN 0.295 nan 8.280 nan 0.000 0.513 193 M N -0.460 118.850 119.600 -0.482 0.000 2.319 193 M HA -0.149 4.332 4.480 0.003 0.000 0.265 193 M C 1.386 177.291 176.300 -0.659 0.000 1.068 193 M CA 1.581 56.216 55.300 -1.109 0.000 1.118 193 M CB -0.183 31.924 32.600 -0.822 0.000 1.395 193 M HN 0.249 nan 8.290 nan 0.000 0.435 194 E N 0.318 120.327 120.200 -0.317 0.000 2.465 194 E HA 0.022 4.374 4.350 0.003 0.000 0.191 194 E C 0.635 177.170 176.600 -0.108 0.000 1.053 194 E CA -0.241 56.060 56.400 -0.164 0.000 0.869 194 E CB 0.355 29.995 29.700 -0.099 0.000 0.977 194 E HN 0.342 nan 8.360 nan 0.000 0.483 195 S N 0.321 115.938 115.700 -0.138 0.000 2.738 195 S HA 0.080 4.552 4.470 0.003 0.000 0.284 195 S C 1.309 175.893 174.600 -0.026 0.000 1.146 195 S CA -0.700 57.460 58.200 -0.066 0.000 0.997 195 S CB 1.385 64.558 63.200 -0.045 0.000 1.081 195 S HN 0.063 nan 8.310 nan 0.000 0.553 196 E N 1.458 121.657 120.200 -0.003 0.000 2.107 196 E HA -0.167 4.185 4.350 0.003 0.000 0.191 196 E C 1.507 178.122 176.600 0.024 0.000 0.982 196 E CA 1.340 57.749 56.400 0.015 0.000 0.809 196 E CB -0.677 29.030 29.700 0.011 0.000 0.756 196 E HN 0.905 nan 8.360 nan 0.000 0.459 197 K N 0.148 120.563 120.400 0.024 0.000 2.444 197 K HA 0.089 4.411 4.320 0.003 0.000 0.193 197 K C 0.321 176.942 176.600 0.036 0.000 1.024 197 K CA -0.359 55.956 56.287 0.047 0.000 1.077 197 K CB -0.438 32.114 32.500 0.086 0.000 0.833 197 K HN 0.028 nan 8.250 nan 0.000 0.517 198 F N 2.251 122.056 119.950 -0.241 0.000 2.456 198 F HA 0.311 4.839 4.527 0.003 0.000 0.358 198 F C -0.280 175.458 175.800 -0.104 0.000 1.095 198 F CA -0.901 56.873 58.000 -0.376 0.000 1.216 198 F CB 0.590 39.223 39.000 -0.612 0.000 1.125 198 F HN -0.144 nan 8.300 nan 0.000 0.549 199 I N 7.336 127.377 120.570 -0.881 0.000 2.306 199 I HA 0.183 4.354 4.170 0.003 0.000 0.288 199 I C 0.477 176.062 176.117 -0.887 0.000 1.036 199 I CA -0.292 60.645 61.300 -0.605 0.000 1.221 199 I CB 1.443 39.280 38.000 -0.272 0.000 1.385 199 I HN 0.638 nan 8.210 nan 0.000 0.472 200 K N 6.056 126.197 120.400 -0.431 0.000 2.334 200 K HA 0.141 4.463 4.320 0.003 0.000 0.195 200 K C -0.497 176.162 176.600 0.099 0.000 1.045 200 K CA 0.538 56.770 56.287 -0.091 0.000 1.004 200 K CB 0.563 33.193 32.500 0.218 0.000 0.837 200 K HN 0.601 nan 8.250 nan 0.000 0.510 201 W N 0.891 122.079 121.300 -0.186 0.000 3.363 201 W HA 0.303 4.965 4.660 0.003 0.000 0.306 201 W C -2.932 173.489 176.519 -0.163 0.000 1.253 201 W CA -1.644 55.591 57.345 -0.182 0.000 1.195 201 W CB 1.536 30.913 29.460 -0.138 0.000 1.366 201 W HN -0.226 nan 8.180 nan 0.000 0.551 202 P HA 0.172 nan 4.420 nan 0.000 0.278 202 P C 0.457 177.088 177.300 -1.115 0.000 1.266 202 P CA -0.267 61.880 63.100 -1.588 0.000 0.807 202 P CB 1.664 32.680 31.700 -1.141 0.000 1.094 203 L N 0.001 120.458 121.223 -1.277 0.000 2.034 203 L HA 0.065 4.407 4.340 0.003 0.000 0.203 203 L C 1.405 178.047 176.870 -0.380 0.000 1.074 203 L CA 1.777 56.234 54.840 -0.640 0.000 0.748 203 L CB -1.466 40.313 42.059 -0.467 0.000 0.905 203 L HN 0.408 nan 8.230 nan 0.000 0.439 204 N N -0.939 117.517 118.700 -0.407 0.000 2.643 204 N HA 0.208 4.950 4.740 0.003 0.000 0.305 204 N C 0.074 175.311 175.510 -0.456 0.000 1.283 204 N CA -0.116 52.783 53.050 -0.251 0.000 0.946 204 N CB 0.383 38.765 38.487 -0.174 0.000 1.149 204 N HN 0.091 nan 8.380 nan 0.000 0.600 205 S N -0.419 115.072 115.700 -0.348 0.000 2.584 205 S HA 0.063 4.535 4.470 0.003 0.000 0.270 205 S C 1.264 175.561 174.600 -0.506 0.000 1.346 205 S CA -0.632 57.231 58.200 -0.561 0.000 1.018 205 S CB 0.341 63.337 63.200 -0.340 0.000 0.899 205 S HN 0.559 nan 8.310 nan 0.000 0.542 206 W N 0.887 122.008 121.300 -0.299 0.000 2.350 206 W HA -0.100 4.562 4.660 0.003 0.000 0.289 206 W C 1.885 178.253 176.519 -0.252 0.000 1.215 206 W CA 0.211 57.412 57.345 -0.240 0.000 1.236 206 W CB -0.608 28.742 29.460 -0.183 0.000 1.130 206 W HN 0.724 nan 8.180 nan 0.000 0.541 207 I N 0.426 120.974 120.570 -0.037 0.000 3.291 207 I HA 0.044 4.216 4.170 0.003 0.000 0.279 207 I C 1.415 177.358 176.117 -0.289 0.000 1.294 207 I CA 0.080 61.309 61.300 -0.120 0.000 1.428 207 I CB -0.395 37.556 38.000 -0.081 0.000 1.070 207 I HN -0.265 nan 8.210 nan 0.000 0.478 208 A N -0.347 122.168 122.820 -0.508 0.000 2.462 208 A HA 0.134 4.456 4.320 0.003 0.000 0.243 208 A C 1.516 178.831 177.584 -0.449 0.000 1.076 208 A CA 0.371 51.957 52.037 -0.751 0.000 0.773 208 A CB 0.308 18.698 19.000 -1.016 0.000 1.010 208 A HN 0.350 nan 8.150 nan 0.000 0.493 209 S N 0.388 115.844 115.700 -0.406 0.000 2.442 209 S HA 0.014 4.486 4.470 0.003 0.000 0.236 209 S C 0.011 174.326 174.600 -0.475 0.000 1.007 209 S CA 1.191 59.183 58.200 -0.346 0.000 0.965 209 S CB -0.307 62.735 63.200 -0.264 0.000 0.773 209 S HN 0.615 nan 8.310 nan 0.000 0.504 210 F N -0.799 118.738 119.950 -0.688 0.000 2.581 210 F HA 0.542 5.071 4.527 0.003 0.000 0.311 210 F C 0.692 176.252 175.800 -0.401 0.000 1.113 210 F CA 0.125 57.768 58.000 -0.594 0.000 0.935 210 F CB 1.566 40.028 39.000 -0.897 0.000 1.232 210 F HN 0.094 nan 8.300 nan 0.000 0.445 211 G N 2.465 111.026 108.800 -0.397 0.000 2.179 211 G HA2 -0.189 3.773 3.960 0.003 0.000 0.260 211 G HA3 -0.189 3.773 3.960 0.003 0.000 0.260 211 G C 0.423 174.945 174.900 -0.631 0.000 0.977 211 G CA 0.233 45.062 45.100 -0.452 0.000 0.641 211 G HN 1.305 nan 8.290 nan 0.000 0.533 212 G N -0.696 107.886 108.800 -0.362 0.000 2.773 212 G HA2 0.763 4.725 3.960 0.003 0.000 0.186 212 G HA3 0.763 4.725 3.960 0.003 0.000 0.186 212 G C 1.244 176.188 174.900 0.073 0.000 1.411 212 G CA 1.089 46.031 45.100 -0.263 0.000 1.054 212 G HN 1.978 nan 8.290 nan 0.000 0.579 213 G N -0.845 108.023 108.800 0.113 0.000 2.749 213 G HA2 -0.187 3.775 3.960 0.003 0.000 0.242 213 G HA3 -0.187 3.775 3.960 0.003 0.000 0.242 213 G C 0.129 175.256 174.900 0.377 0.000 1.364 213 G CA 0.703 45.926 45.100 0.205 0.000 0.888 213 G HN 0.606 nan 8.290 nan 0.000 0.566 214 D N 0.029 120.593 120.400 0.275 0.000 2.525 214 D HA 0.486 5.127 4.640 0.003 0.000 0.248 214 D C 1.562 177.984 176.300 0.202 0.000 1.000 214 D CA 1.066 55.243 54.000 0.296 0.000 0.923 214 D CB 0.222 41.116 40.800 0.157 0.000 1.101 214 D HN 0.858 nan 8.370 nan 0.000 0.493 215 A N 0.720 123.518 122.820 -0.035 0.000 2.264 215 A HA 0.736 5.058 4.320 0.003 0.000 0.304 215 A C 0.392 177.440 177.584 -0.894 0.000 1.100 215 A CA -0.392 51.479 52.037 -0.276 0.000 0.839 215 A CB 0.413 19.294 19.000 -0.199 0.000 1.121 215 A HN 0.194 nan 8.150 nan 0.000 0.496 216 A N 1.449 123.620 122.820 -1.082 0.000 2.567 216 A HA 0.363 4.684 4.320 0.003 0.000 0.236 216 A C -0.798 176.163 177.584 -1.038 0.000 1.088 216 A CA 0.039 51.145 52.037 -1.551 0.000 0.776 216 A CB -0.548 18.041 19.000 -0.686 0.000 1.033 216 A HN 0.687 nan 8.150 nan 0.000 0.513 217 P HA 0.026 nan 4.420 nan 0.000 0.223 217 P C 0.650 177.805 177.300 -0.242 0.000 1.144 217 P CA 1.748 64.591 63.100 -0.429 0.000 0.783 217 P CB -0.630 30.950 31.700 -0.199 0.000 0.771 218 A N 0.000 122.684 122.820 -0.227 0.000 2.254 218 A HA 0.000 4.322 4.320 0.003 0.000 0.244 218 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 218 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486