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 2afv_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRQITNLGRN IENKSFSIID EEAGPHSFAQ EEWEVVRRII HATADFDYKN DATA SEQUENCE ITKIHPQAID SGIQALKKGC PIVCDVQMIL SGLNPERLKV YGCKTYCFIS DATA SEQUENCE DEDVIENAKR KNSTRAIESI QKANSFNLLN ESIIVIGNAP TALLEIEKLI DATA SEQUENCE RQEGIKPALI VGVPVGFVSA KESKESILKL EYYNVTSIPY ILTMGRKGGS DATA SEQUENCE TIAVAILHAL LLLSSKR 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.246 176.300 -0.090 0.000 1.140 4 M CA 0.000 55.249 55.300 -0.086 0.000 0.988 4 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 5 R N 1.760 122.209 120.500 -0.085 0.000 2.320 5 R HA 0.344 4.684 4.340 0.000 0.000 0.319 5 R C -1.412 174.845 176.300 -0.071 0.000 0.969 5 R CA -0.416 55.629 56.100 -0.092 0.000 0.857 5 R CB 1.202 31.439 30.300 -0.105 0.000 1.160 5 R HN 0.372 nan 8.270 nan 0.000 0.491 6 Q N 4.783 124.544 119.800 -0.064 0.000 2.369 6 Q HA 0.221 4.561 4.340 0.000 0.000 0.247 6 Q C -0.533 175.437 176.000 -0.050 0.000 1.083 6 Q CA 0.209 55.982 55.803 -0.051 0.000 0.905 6 Q CB 0.851 29.563 28.738 -0.043 0.000 1.305 6 Q HN 0.644 nan 8.270 nan 0.000 0.465 7 I N 1.196 121.737 120.570 -0.048 0.000 2.637 7 I HA 0.093 4.263 4.170 0.000 0.000 0.285 7 I C -0.204 175.887 176.117 -0.044 0.000 1.222 7 I CA -0.245 61.027 61.300 -0.048 0.000 1.067 7 I CB 1.791 39.756 38.000 -0.058 0.000 1.279 7 I HN 0.386 nan 8.210 nan 0.000 0.441 8 T N 3.865 118.397 114.554 -0.037 0.000 2.898 8 T HA -0.026 4.324 4.350 0.000 0.000 0.331 8 T C 1.546 176.223 174.700 -0.038 0.000 1.085 8 T CA 1.393 63.473 62.100 -0.034 0.000 1.129 8 T CB 0.555 69.406 68.868 -0.029 0.000 1.054 8 T HN 0.875 nan 8.240 nan 0.000 0.540 9 N N 2.783 121.463 118.700 -0.034 0.000 2.149 9 N HA -0.120 4.620 4.740 0.000 0.000 0.188 9 N C 1.935 177.422 175.510 -0.038 0.000 1.019 9 N CA 1.778 54.807 53.050 -0.035 0.000 0.857 9 N CB -0.736 37.734 38.487 -0.028 0.000 0.997 9 N HN 0.686 nan 8.380 nan 0.000 0.426 10 L N 0.838 122.041 121.223 -0.034 0.000 1.994 10 L HA 0.165 4.505 4.340 0.000 0.000 0.208 10 L C 2.686 179.530 176.870 -0.043 0.000 1.071 10 L CA 2.507 57.327 54.840 -0.033 0.000 0.745 10 L CB -1.166 40.877 42.059 -0.026 0.000 0.892 10 L HN 0.321 nan 8.230 nan 0.000 0.431 11 G N -0.433 108.341 108.800 -0.044 0.000 2.475 11 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 11 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 11 G C 1.712 176.563 174.900 -0.080 0.000 1.125 11 G CA 0.869 45.938 45.100 -0.052 0.000 0.755 11 G HN 0.423 nan 8.290 nan 0.000 0.565 12 R N 0.289 120.738 120.500 -0.084 0.000 2.062 12 R HA -0.044 4.296 4.340 0.000 0.000 0.231 12 R C 2.318 178.539 176.300 -0.133 0.000 1.136 12 R CA 1.207 57.237 56.100 -0.115 0.000 0.948 12 R CB -0.562 29.685 30.300 -0.088 0.000 0.845 12 R HN 0.310 nan 8.270 nan 0.000 0.430 13 N N 1.028 119.673 118.700 -0.091 0.000 2.272 13 N HA -0.124 4.617 4.740 0.000 0.000 0.185 13 N C 1.881 177.336 175.510 -0.092 0.000 1.014 13 N CA 1.061 54.063 53.050 -0.080 0.000 0.870 13 N CB -0.126 38.331 38.487 -0.049 0.000 0.975 13 N HN 0.310 nan 8.380 nan 0.000 0.433 14 I N 0.934 121.449 120.570 -0.092 0.000 2.353 14 I HA -0.160 4.010 4.170 0.000 0.000 0.248 14 I C 2.446 178.480 176.117 -0.139 0.000 1.119 14 I CA 0.860 62.112 61.300 -0.079 0.000 1.417 14 I CB -0.158 37.812 38.000 -0.050 0.000 1.078 14 I HN 0.135 nan 8.210 nan 0.000 0.421 15 E N 1.316 121.368 120.200 -0.247 0.000 2.072 15 E HA -0.193 4.157 4.350 0.000 0.000 0.190 15 E C 1.881 178.033 176.600 -0.747 0.000 0.982 15 E CA 1.043 57.121 56.400 -0.537 0.000 0.803 15 E CB 0.153 29.472 29.700 -0.636 0.000 0.755 15 E HN 0.419 nan 8.360 nan 0.000 0.453 16 N N 0.518 118.942 118.700 -0.460 0.000 2.166 16 N HA -0.171 4.570 4.740 0.000 0.000 0.186 16 N C 1.892 177.334 175.510 -0.113 0.000 1.019 16 N CA 1.892 54.775 53.050 -0.277 0.000 0.856 16 N CB -0.525 37.883 38.487 -0.131 0.000 0.993 16 N HN 0.201 nan 8.380 nan 0.000 0.426 17 K N 0.932 121.275 120.400 -0.096 0.000 2.097 17 K HA 0.061 4.381 4.320 0.000 0.000 0.205 17 K C 2.469 179.085 176.600 0.027 0.000 1.050 17 K CA 1.406 57.685 56.287 -0.014 0.000 0.938 17 K CB -1.028 31.465 32.500 -0.012 0.000 0.718 17 K HN 0.158 nan 8.250 nan 0.000 0.442 18 S N -0.135 115.553 115.700 -0.021 0.000 2.348 18 S HA 0.030 4.500 4.470 0.000 0.000 0.221 18 S C 1.843 176.581 174.600 0.229 0.000 1.033 18 S CA 1.152 59.404 58.200 0.087 0.000 1.010 18 S CB -0.443 62.800 63.200 0.072 0.000 0.891 18 S HN 0.562 nan 8.310 nan 0.000 0.442 19 F N 1.623 121.539 119.950 -0.057 0.000 2.126 19 F HA -0.159 4.368 4.527 0.000 0.000 0.299 19 F C 2.802 178.637 175.800 0.058 0.000 1.096 19 F CA 0.646 58.618 58.000 -0.048 0.000 1.255 19 F CB -0.348 38.595 39.000 -0.096 0.000 0.997 19 F HN 0.204 nan 8.300 nan 0.000 0.479 20 S N 0.578 116.433 115.700 0.259 0.000 2.368 20 S HA -0.135 4.335 4.470 0.000 0.000 0.224 20 S C 1.921 176.640 174.600 0.200 0.000 1.029 20 S CA 0.750 59.068 58.200 0.197 0.000 0.988 20 S CB -0.242 63.038 63.200 0.133 0.000 0.838 20 S HN 0.176 nan 8.310 nan 0.000 0.462 21 I N 1.969 122.655 120.570 0.194 0.000 2.127 21 I HA -0.170 4.000 4.170 0.000 0.000 0.241 21 I C 2.209 178.502 176.117 0.293 0.000 1.075 21 I CA 1.372 62.796 61.300 0.206 0.000 1.334 21 I CB -1.255 36.862 38.000 0.194 0.000 1.040 21 I HN 0.282 nan 8.210 nan 0.000 0.405 22 I N 0.783 121.546 120.570 0.323 0.000 2.151 22 I HA -0.340 3.830 4.170 0.000 0.000 0.243 22 I C 2.199 178.599 176.117 0.472 0.000 1.080 22 I CA 1.595 63.127 61.300 0.386 0.000 1.339 22 I CB -0.511 37.585 38.000 0.159 0.000 1.039 22 I HN 0.214 nan 8.210 nan 0.000 0.409 23 D N 1.109 121.744 120.400 0.391 0.000 2.078 23 D HA -0.193 4.447 4.640 0.000 0.000 0.193 23 D C 2.397 178.859 176.300 0.270 0.000 0.990 23 D CA 1.929 56.165 54.000 0.393 0.000 0.827 23 D CB -0.582 40.408 40.800 0.317 0.000 0.975 23 D HN 0.445 nan 8.370 nan 0.000 0.451 24 E N 1.245 121.568 120.200 0.206 0.000 2.070 24 E HA -0.289 4.061 4.350 0.000 0.000 0.197 24 E C 1.983 178.659 176.600 0.126 0.000 1.004 24 E CA 1.827 58.308 56.400 0.135 0.000 0.805 24 E CB -0.928 28.839 29.700 0.111 0.000 0.744 24 E HN 0.485 nan 8.360 nan 0.000 0.451 25 E N -0.642 119.662 120.200 0.174 0.000 2.047 25 E HA 0.010 4.360 4.350 0.000 0.000 0.191 25 E C 2.553 179.192 176.600 0.065 0.000 0.987 25 E CA 0.740 57.180 56.400 0.066 0.000 0.799 25 E CB -0.233 29.473 29.700 0.009 0.000 0.752 25 E HN 0.535 nan 8.360 nan 0.000 0.449 26 A N 0.934 123.972 122.820 0.364 0.000 1.869 26 A HA -0.091 4.229 4.320 0.000 0.000 0.218 26 A C 1.427 179.122 177.584 0.184 0.000 1.203 26 A CA 2.113 54.407 52.037 0.429 0.000 0.638 26 A CB -1.123 18.264 19.000 0.644 0.000 0.831 26 A HN 0.476 nan 8.150 nan 0.000 0.450 27 G N -2.379 106.487 108.800 0.109 0.000 2.548 27 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 27 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 27 G C -2.961 171.896 174.900 -0.072 0.000 1.308 27 G CA -0.412 44.696 45.100 0.013 0.000 0.924 27 G HN 0.535 nan 8.290 nan 0.000 0.540 28 P HA 0.498 nan 4.420 nan 0.000 0.271 28 P C -0.373 176.830 177.300 -0.162 0.000 1.216 28 P CA 0.371 63.339 63.100 -0.221 0.000 0.771 28 P CB 0.716 32.327 31.700 -0.147 0.000 0.864 29 H N -1.817 117.150 119.070 -0.171 0.000 2.949 29 H HA 0.608 5.164 4.556 0.000 0.000 0.356 29 H C -0.164 175.099 175.328 -0.109 0.000 1.212 29 H CA -1.097 54.892 56.048 -0.099 0.000 1.136 29 H CB 0.635 30.342 29.762 -0.091 0.000 1.869 29 H HN 0.134 nan 8.280 nan 0.000 0.556 30 S N 0.084 115.837 115.700 0.087 0.000 2.602 30 S HA 0.315 4.786 4.470 0.000 0.000 0.246 30 S C -0.754 173.752 174.600 -0.157 0.000 1.009 30 S CA -0.644 57.499 58.200 -0.094 0.000 1.052 30 S CB -1.237 61.827 63.200 -0.226 0.000 0.778 30 S HN 0.353 nan 8.310 nan 0.000 0.455 31 F N 1.426 121.609 119.950 0.388 0.000 2.483 31 F HA 0.760 5.287 4.527 0.000 0.000 0.329 31 F C 0.796 176.736 175.800 0.234 0.000 1.064 31 F CA -1.070 57.059 58.000 0.215 0.000 0.986 31 F CB 1.029 40.098 39.000 0.115 0.000 1.218 31 F HN 0.224 nan 8.300 nan 0.000 0.484 32 A N 1.049 124.088 122.820 0.365 0.000 2.287 32 A HA 0.226 4.546 4.320 0.000 0.000 0.273 32 A C 1.215 178.969 177.584 0.283 0.000 1.091 32 A CA -0.313 51.869 52.037 0.242 0.000 0.817 32 A CB 0.556 19.651 19.000 0.158 0.000 1.069 32 A HN 0.953 nan 8.150 nan 0.000 0.492 33 Q N 0.041 119.966 119.800 0.208 0.000 1.998 33 Q HA -0.262 4.079 4.340 0.000 0.000 0.209 33 Q C 1.628 177.740 176.000 0.187 0.000 1.002 33 Q CA 2.578 58.507 55.803 0.210 0.000 0.858 33 Q CB -0.247 28.572 28.738 0.134 0.000 0.932 33 Q HN 0.899 nan 8.270 nan 0.000 0.416 34 E N -0.232 120.041 120.200 0.122 0.000 2.085 34 E HA -0.229 4.121 4.350 0.000 0.000 0.194 34 E C 1.998 178.631 176.600 0.055 0.000 0.994 34 E CA 1.602 58.045 56.400 0.073 0.000 0.801 34 E CB 0.018 29.750 29.700 0.055 0.000 0.743 34 E HN 0.491 nan 8.360 nan 0.000 0.453 35 E N 0.125 120.389 120.200 0.106 0.000 2.051 35 E HA -0.206 4.144 4.350 0.000 0.000 0.192 35 E C 1.914 178.499 176.600 -0.024 0.000 0.991 35 E CA 0.809 57.261 56.400 0.086 0.000 0.799 35 E CB -0.458 29.383 29.700 0.235 0.000 0.748 35 E HN 0.487 nan 8.360 nan 0.000 0.449 36 W N 2.543 123.758 121.300 -0.141 0.000 2.305 36 W HA -0.284 4.376 4.660 0.000 0.000 0.308 36 W C 1.586 177.907 176.519 -0.330 0.000 1.226 36 W CA 1.635 58.769 57.345 -0.351 0.000 1.253 36 W CB 0.005 29.353 29.460 -0.187 0.000 1.146 36 W HN 0.137 nan 8.180 nan 0.000 0.507 37 E N 0.038 120.042 120.200 -0.326 0.000 2.048 37 E HA -0.294 4.057 4.350 0.000 0.000 0.202 37 E C 2.030 178.303 176.600 -0.545 0.000 1.021 37 E CA 2.364 58.489 56.400 -0.460 0.000 0.825 37 E CB -0.739 28.832 29.700 -0.214 0.000 0.756 37 E HN 0.123 nan 8.360 nan 0.000 0.454 38 V N 1.030 120.718 119.914 -0.375 0.000 2.252 38 V HA -0.288 3.833 4.120 0.000 0.000 0.249 38 V C 2.442 178.248 176.094 -0.480 0.000 1.056 38 V CA 1.733 63.832 62.300 -0.335 0.000 1.022 38 V CB -0.556 31.144 31.823 -0.205 0.000 0.641 38 V HN 0.140 nan 8.190 nan 0.000 0.445 39 V N 0.098 119.621 119.914 -0.650 0.000 2.255 39 V HA -0.337 3.783 4.120 0.000 0.000 0.247 39 V C 2.563 178.127 176.094 -0.884 0.000 1.051 39 V CA 2.590 64.425 62.300 -0.776 0.000 1.018 39 V CB -0.913 30.235 31.823 -1.125 0.000 0.641 39 V HN 0.526 nan 8.190 nan 0.000 0.445 40 R N 0.116 119.815 120.500 -1.335 0.000 2.112 40 R HA -0.286 4.054 4.340 0.000 0.000 0.242 40 R C 2.453 178.316 176.300 -0.728 0.000 1.137 40 R CA 2.420 57.804 56.100 -1.193 0.000 0.944 40 R CB -0.352 29.120 30.300 -1.380 0.000 0.857 40 R HN 0.321 nan 8.270 nan 0.000 0.435 41 R N 0.525 120.635 120.500 -0.649 0.000 2.139 41 R HA -0.086 4.254 4.340 0.000 0.000 0.243 41 R C 2.138 178.297 176.300 -0.235 0.000 1.145 41 R CA 1.716 57.598 56.100 -0.364 0.000 0.976 41 R CB -0.322 29.814 30.300 -0.274 0.000 0.866 41 R HN 0.404 nan 8.270 nan 0.000 0.449 42 I N -0.617 119.742 120.570 -0.351 0.000 2.193 42 I HA -0.230 3.940 4.170 0.000 0.000 0.240 42 I C 2.002 177.881 176.117 -0.397 0.000 1.084 42 I CA 1.173 62.239 61.300 -0.390 0.000 1.365 42 I CB -0.294 37.440 38.000 -0.443 0.000 1.064 42 I HN 0.101 nan 8.210 nan 0.000 0.410 43 I N 0.499 120.843 120.570 -0.377 0.000 2.248 43 I HA -0.365 3.805 4.170 0.000 0.000 0.248 43 I C 2.713 178.669 176.117 -0.268 0.000 1.107 43 I CA 1.656 62.736 61.300 -0.366 0.000 1.373 43 I CB -0.691 36.980 38.000 -0.548 0.000 1.055 43 I HN 0.341 nan 8.210 nan 0.000 0.418 44 H N 1.555 120.456 119.070 -0.281 0.000 2.267 44 H HA -0.139 4.417 4.556 0.000 0.000 0.297 44 H C 2.152 177.425 175.328 -0.092 0.000 1.080 44 H CA 1.973 57.957 56.048 -0.107 0.000 1.278 44 H CB -0.248 29.546 29.762 0.054 0.000 1.365 44 H HN 0.256 nan 8.280 nan 0.000 0.489 45 A N -0.784 121.883 122.820 -0.255 0.000 2.178 45 A HA -0.097 4.224 4.320 0.000 0.000 0.218 45 A C 2.145 179.578 177.584 -0.252 0.000 1.157 45 A CA 2.116 53.974 52.037 -0.300 0.000 0.689 45 A CB -0.720 18.160 19.000 -0.200 0.000 0.787 45 A HN 0.757 nan 8.150 nan 0.000 0.465 46 T N -6.604 107.809 114.554 -0.235 0.000 2.969 46 T HA 0.487 4.837 4.350 0.000 0.000 0.258 46 T C 0.894 175.554 174.700 -0.067 0.000 0.962 46 T CA 1.032 63.041 62.100 -0.151 0.000 0.903 46 T CB -0.016 68.742 68.868 -0.184 0.000 1.177 46 T HN 1.752 nan 8.240 nan 0.000 0.511 47 A N 1.168 123.932 122.820 -0.094 0.000 2.832 47 A HA -0.110 4.210 4.320 0.000 0.000 0.280 47 A C 0.056 177.683 177.584 0.072 0.000 1.464 47 A CA 1.020 53.049 52.037 -0.014 0.000 0.804 47 A CB -2.303 16.718 19.000 0.035 0.000 1.020 47 A HN 0.664 nan 8.150 nan 0.000 0.563 48 D N -1.520 118.903 120.400 0.038 0.000 2.469 48 D HA 0.607 5.247 4.640 0.000 0.000 0.251 48 D C 0.326 176.742 176.300 0.194 0.000 1.173 48 D CA -0.635 53.486 54.000 0.202 0.000 0.882 48 D CB 0.208 41.194 40.800 0.310 0.000 1.129 48 D HN 0.090 nan 8.370 nan 0.000 0.549 49 F N 1.190 121.231 119.950 0.153 0.000 2.802 49 F HA 0.021 4.548 4.527 0.000 0.000 0.300 49 F C 1.819 177.700 175.800 0.135 0.000 1.168 49 F CA 0.115 58.208 58.000 0.155 0.000 1.433 49 F CB 0.179 39.262 39.000 0.138 0.000 1.115 49 F HN 0.309 nan 8.300 nan 0.000 0.582 50 D N -0.870 119.658 120.400 0.213 0.000 2.219 50 D HA -0.192 4.448 4.640 0.000 0.000 0.205 50 D C 1.758 178.045 176.300 -0.021 0.000 0.970 50 D CA 1.200 55.227 54.000 0.045 0.000 0.851 50 D CB -0.410 40.327 40.800 -0.105 0.000 0.943 50 D HN 0.322 nan 8.370 nan 0.000 0.488 51 Y N 0.990 121.322 120.300 0.053 0.000 2.651 51 Y HA -0.088 4.463 4.550 0.000 0.000 0.296 51 Y C 2.268 178.197 175.900 0.049 0.000 1.150 51 Y CA 0.655 58.761 58.100 0.011 0.000 1.348 51 Y CB -0.063 38.353 38.460 -0.073 0.000 0.983 51 Y HN -0.095 nan 8.280 nan 0.000 0.555 52 K N 0.266 120.810 120.400 0.240 0.000 2.296 52 K HA -0.110 4.210 4.320 0.000 0.000 0.200 52 K C 0.716 177.557 176.600 0.402 0.000 1.048 52 K CA 1.483 57.974 56.287 0.341 0.000 0.966 52 K CB 0.078 32.843 32.500 0.442 0.000 0.754 52 K HN 0.354 nan 8.250 nan 0.000 0.466 53 N N 0.202 119.053 118.700 0.251 0.000 2.510 53 N HA 0.065 4.805 4.740 0.000 0.000 0.186 53 N C 1.587 177.184 175.510 0.144 0.000 1.051 53 N CA 0.598 53.765 53.050 0.194 0.000 0.877 53 N CB 0.186 38.743 38.487 0.117 0.000 1.183 53 N HN 0.231 nan 8.380 nan 0.000 0.443 54 I N -1.633 118.984 120.570 0.079 0.000 3.251 54 I HA 0.147 4.317 4.170 0.000 0.000 0.277 54 I C -0.251 175.927 176.117 0.103 0.000 1.268 54 I CA 0.560 61.879 61.300 0.031 0.000 1.449 54 I CB -0.269 37.669 38.000 -0.104 0.000 1.083 54 I HN -0.203 nan 8.210 nan 0.000 0.464 55 T N 2.971 117.639 114.554 0.189 0.000 2.761 55 T HA 0.299 4.649 4.350 0.000 0.000 0.296 55 T C -0.258 174.623 174.700 0.302 0.000 0.934 55 T CA -0.024 62.209 62.100 0.221 0.000 1.091 55 T CB 0.829 69.796 68.868 0.166 0.000 0.896 55 T HN 0.120 nan 8.240 nan 0.000 0.515 56 K N 3.285 123.842 120.400 0.261 0.000 2.358 56 K HA 0.572 4.892 4.320 0.000 0.000 0.260 56 K C -0.721 176.103 176.600 0.373 0.000 0.956 56 K CA -0.316 56.159 56.287 0.313 0.000 0.834 56 K CB 1.271 33.932 32.500 0.268 0.000 1.102 56 K HN 0.504 nan 8.250 nan 0.000 0.431 57 I N 2.740 123.503 120.570 0.322 0.000 2.389 57 I HA 0.235 4.405 4.170 0.000 0.000 0.288 57 I C 0.040 176.189 176.117 0.054 0.000 0.999 57 I CA -1.141 60.279 61.300 0.200 0.000 1.129 57 I CB 1.340 39.449 38.000 0.182 0.000 1.288 57 I HN 0.638 nan 8.210 nan 0.000 0.444 58 H N 8.369 127.223 119.070 -0.359 0.000 2.913 58 H HA 0.070 4.626 4.556 0.000 0.000 0.365 58 H C -1.866 173.334 175.328 -0.213 0.000 1.155 58 H CA -0.274 55.449 56.048 -0.542 0.000 1.417 58 H CB 0.965 30.141 29.762 -0.977 0.000 1.386 58 H HN 0.320 nan 8.280 nan 0.000 0.614 59 P HA -0.152 nan 4.420 nan 0.000 0.217 59 P C 0.619 177.826 177.300 -0.156 0.000 1.150 59 P CA 1.332 64.206 63.100 -0.377 0.000 0.832 59 P CB 0.327 31.768 31.700 -0.431 0.000 0.787 60 Q N -1.509 118.301 119.800 0.016 0.000 2.319 60 Q HA 0.258 4.598 4.340 0.000 0.000 0.202 60 Q C 1.896 177.973 176.000 0.128 0.000 0.896 60 Q CA 0.401 56.295 55.803 0.152 0.000 0.942 60 Q CB -0.607 28.256 28.738 0.209 0.000 1.083 60 Q HN 0.146 nan 8.270 nan 0.000 0.510 61 A N 1.817 124.710 122.820 0.122 0.000 1.892 61 A HA -0.197 4.123 4.320 0.000 0.000 0.218 61 A C 1.992 179.588 177.584 0.019 0.000 1.188 61 A CA 1.365 53.417 52.037 0.025 0.000 0.631 61 A CB -0.376 18.622 19.000 -0.003 0.000 0.822 61 A HN 0.250 nan 8.150 nan 0.000 0.447 62 I N 0.163 120.746 120.570 0.022 0.000 2.133 62 I HA -0.172 3.998 4.170 0.000 0.000 0.238 62 I C 1.982 178.106 176.117 0.013 0.000 1.074 62 I CA 1.535 62.845 61.300 0.017 0.000 1.342 62 I CB -1.785 36.228 38.000 0.021 0.000 1.053 62 I HN 0.328 nan 8.210 nan 0.000 0.404 63 D N 0.615 121.023 120.400 0.014 0.000 2.104 63 D HA -0.174 4.466 4.640 0.000 0.000 0.194 63 D C 2.314 178.614 176.300 0.001 0.000 0.994 63 D CA 1.745 55.749 54.000 0.007 0.000 0.830 63 D CB 0.044 40.849 40.800 0.008 0.000 0.959 63 D HN 0.223 nan 8.370 nan 0.000 0.452 64 S N 0.007 115.711 115.700 0.007 0.000 2.356 64 S HA -0.093 4.377 4.470 0.000 0.000 0.223 64 S C 2.107 176.702 174.600 -0.009 0.000 1.032 64 S CA 1.823 60.022 58.200 -0.002 0.000 1.005 64 S CB -0.444 62.756 63.200 -0.000 0.000 0.867 64 S HN 0.316 nan 8.310 nan 0.000 0.449 65 G N 1.482 110.280 108.800 -0.003 0.000 2.421 65 G HA2 -0.107 3.854 3.960 0.000 0.000 0.216 65 G HA3 -0.107 3.854 3.960 0.000 0.000 0.216 65 G C 1.447 176.345 174.900 -0.003 0.000 1.171 65 G CA 0.916 46.016 45.100 -0.000 0.000 0.775 65 G HN 0.556 nan 8.290 nan 0.000 0.543 66 I N 0.210 120.777 120.570 -0.005 0.000 2.179 66 I HA -0.248 3.922 4.170 0.000 0.000 0.242 66 I C 2.888 178.964 176.117 -0.069 0.000 1.088 66 I CA 1.590 62.880 61.300 -0.017 0.000 1.357 66 I CB -0.334 37.662 38.000 -0.007 0.000 1.051 66 I HN 0.261 nan 8.210 nan 0.000 0.409 67 Q N 0.866 120.631 119.800 -0.058 0.000 2.152 67 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 67 Q C 2.261 178.208 176.000 -0.088 0.000 0.985 67 Q CA 2.112 57.868 55.803 -0.078 0.000 0.863 67 Q CB -0.085 28.626 28.738 -0.046 0.000 0.904 67 Q HN 0.582 nan 8.270 nan 0.000 0.422 68 A N 0.625 123.412 122.820 -0.055 0.000 1.877 68 A HA -0.166 4.154 4.320 0.000 0.000 0.216 68 A C 2.044 179.596 177.584 -0.053 0.000 1.186 68 A CA 1.245 53.259 52.037 -0.039 0.000 0.620 68 A CB -0.766 18.227 19.000 -0.012 0.000 0.822 68 A HN 0.436 nan 8.150 nan 0.000 0.443 69 L N -0.470 120.722 121.223 -0.052 0.000 1.990 69 L HA -0.256 4.084 4.340 0.000 0.000 0.213 69 L C 2.616 179.309 176.870 -0.295 0.000 1.072 69 L CA 1.669 56.495 54.840 -0.023 0.000 0.755 69 L CB -0.567 41.546 42.059 0.090 0.000 0.889 69 L HN 0.283 nan 8.230 nan 0.000 0.432 70 K N 0.861 120.903 120.400 -0.596 0.000 2.089 70 K HA -0.195 4.126 4.320 0.000 0.000 0.210 70 K C 1.523 177.894 176.600 -0.382 0.000 1.048 70 K CA 1.516 57.289 56.287 -0.855 0.000 0.926 70 K CB -0.363 31.842 32.500 -0.492 0.000 0.714 70 K HN 0.403 nan 8.250 nan 0.000 0.448 71 K N 0.575 120.863 120.400 -0.188 0.000 2.665 71 K HA 0.094 4.414 4.320 0.000 0.000 0.214 71 K C 0.422 177.017 176.600 -0.008 0.000 1.032 71 K CA 0.257 56.501 56.287 -0.072 0.000 1.198 71 K CB -0.116 32.356 32.500 -0.048 0.000 0.941 71 K HN 0.271 nan 8.250 nan 0.000 0.491 72 G N 2.511 111.325 108.800 0.025 0.000 2.421 72 G HA2 -0.339 3.621 3.960 0.000 0.000 0.300 72 G HA3 -0.339 3.621 3.960 0.000 0.000 0.300 72 G C 0.504 175.452 174.900 0.080 0.000 0.974 72 G CA 0.345 45.502 45.100 0.095 0.000 1.062 72 G HN 0.624 nan 8.290 nan 0.000 0.514 73 C N -0.512 118.824 119.300 0.060 0.000 2.657 73 C HA 0.742 5.202 4.460 0.000 0.000 0.404 73 C C -0.587 174.458 174.990 0.092 0.000 1.291 73 C CA -1.957 57.096 59.018 0.057 0.000 2.218 73 C CB 1.259 29.017 27.740 0.030 0.000 2.687 73 C HN 0.538 nan 8.230 nan 0.000 0.634 74 P HA 0.313 nan 4.420 nan 0.000 0.271 74 P C -0.773 176.596 177.300 0.114 0.000 1.233 74 P CA 0.147 63.337 63.100 0.150 0.000 0.789 74 P CB 0.532 32.222 31.700 -0.016 0.000 0.951 75 I N 1.097 121.777 120.570 0.185 0.000 2.542 75 I HA 0.159 4.329 4.170 0.000 0.000 0.278 75 I C -0.297 175.890 176.117 0.116 0.000 1.069 75 I CA -0.933 60.433 61.300 0.110 0.000 1.100 75 I CB 1.748 39.798 38.000 0.084 0.000 1.204 75 I HN -0.035 nan 8.210 nan 0.000 0.470 76 V N 4.524 124.468 119.914 0.050 0.000 2.509 76 V HA 0.379 4.499 4.120 0.000 0.000 0.284 76 V C 0.153 176.248 176.094 0.001 0.000 1.047 76 V CA -0.365 61.947 62.300 0.020 0.000 0.952 76 V CB 1.293 33.114 31.823 -0.003 0.000 0.988 76 V HN 0.739 nan 8.190 nan 0.000 0.469 77 C N 3.355 122.639 119.300 -0.027 0.000 2.667 77 C HA 0.454 4.914 4.460 0.000 0.000 0.323 77 C C 1.361 176.335 174.990 -0.027 0.000 1.214 77 C CA -0.569 58.432 59.018 -0.029 0.000 1.721 77 C CB 1.838 29.552 27.740 -0.044 0.000 2.275 77 C HN 0.962 nan 8.230 nan 0.000 0.491 78 D N 0.085 120.478 120.400 -0.012 0.000 2.305 78 D HA 0.008 4.648 4.640 0.000 0.000 0.206 78 D C 0.272 176.568 176.300 -0.006 0.000 0.974 78 D CA 0.839 54.840 54.000 0.002 0.000 0.871 78 D CB 0.215 41.021 40.800 0.010 0.000 0.947 78 D HN 0.311 nan 8.370 nan 0.000 0.516 79 V N 0.632 120.534 119.914 -0.020 0.000 2.925 79 V HA 0.078 4.198 4.120 0.000 0.000 0.311 79 V C 0.783 176.854 176.094 -0.038 0.000 1.104 79 V CA -0.718 61.568 62.300 -0.023 0.000 0.954 79 V CB 2.175 33.989 31.823 -0.015 0.000 1.022 79 V HN -0.151 nan 8.190 nan 0.000 0.427 80 Q N 2.359 122.137 119.800 -0.038 0.000 2.084 80 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 80 Q C 1.954 177.928 176.000 -0.043 0.000 0.978 80 Q CA 2.129 57.905 55.803 -0.046 0.000 0.844 80 Q CB -0.215 28.500 28.738 -0.038 0.000 0.898 80 Q HN 0.683 nan 8.270 nan 0.000 0.426 81 M N -0.346 119.234 119.600 -0.034 0.000 2.128 81 M HA -0.275 4.205 4.480 0.000 0.000 0.253 81 M C 2.041 178.315 176.300 -0.045 0.000 1.079 81 M CA 1.665 56.944 55.300 -0.035 0.000 1.082 81 M CB -0.831 31.751 32.600 -0.030 0.000 1.335 81 M HN 0.347 nan 8.290 nan 0.000 0.401 82 I N -0.349 120.191 120.570 -0.051 0.000 2.252 82 I HA -0.310 3.860 4.170 0.000 0.000 0.245 82 I C 2.326 178.407 176.117 -0.061 0.000 1.102 82 I CA 0.975 62.236 61.300 -0.064 0.000 1.385 82 I CB -0.409 37.553 38.000 -0.063 0.000 1.064 82 I HN 0.276 nan 8.210 nan 0.000 0.414 83 L N 0.035 121.225 121.223 -0.056 0.000 2.017 83 L HA -0.152 4.188 4.340 0.000 0.000 0.208 83 L C 1.883 178.730 176.870 -0.040 0.000 1.073 83 L CA 1.106 55.914 54.840 -0.054 0.000 0.745 83 L CB -0.674 41.341 42.059 -0.073 0.000 0.894 83 L HN 0.102 nan 8.230 nan 0.000 0.432 84 S N 0.273 115.949 115.700 -0.039 0.000 3.120 84 S HA 0.159 4.630 4.470 0.000 0.000 0.259 84 S C 1.025 175.615 174.600 -0.016 0.000 1.191 84 S CA 0.584 58.768 58.200 -0.028 0.000 1.257 84 S CB -0.360 62.822 63.200 -0.029 0.000 0.964 84 S HN 0.598 nan 8.310 nan 0.000 0.473 85 G N 0.259 109.055 108.800 -0.008 0.000 3.941 85 G HA2 0.290 4.250 3.960 0.000 0.000 0.222 85 G HA3 0.290 4.250 3.960 0.000 0.000 0.222 85 G C -0.156 174.799 174.900 0.092 0.000 1.118 85 G CA -0.336 44.773 45.100 0.015 0.000 0.880 85 G HN 0.401 nan 8.290 nan 0.000 0.546 86 L N 2.141 123.416 121.223 0.087 0.000 2.322 86 L HA 0.350 4.690 4.340 0.000 0.000 0.281 86 L C -0.316 176.613 176.870 0.098 0.000 1.014 86 L CA -1.085 53.866 54.840 0.186 0.000 0.815 86 L CB 1.809 43.916 42.059 0.080 0.000 1.247 86 L HN 0.301 nan 8.230 nan 0.000 0.421 87 N N 2.486 121.230 118.700 0.074 0.000 2.406 87 N HA 0.075 4.815 4.740 0.000 0.000 0.274 87 N C -2.189 173.308 175.510 -0.022 0.000 1.249 87 N CA -1.226 51.816 53.050 -0.013 0.000 0.951 87 N CB 0.500 38.942 38.487 -0.075 0.000 1.241 87 N HN 0.362 nan 8.380 nan 0.000 0.485 88 P HA -0.243 nan 4.420 nan 0.000 0.217 88 P C 1.596 178.868 177.300 -0.046 0.000 1.148 88 P CA 1.885 64.965 63.100 -0.033 0.000 0.828 88 P CB 0.087 31.765 31.700 -0.036 0.000 0.783 89 E N 0.284 120.452 120.200 -0.052 0.000 2.118 89 E HA -0.282 4.068 4.350 0.000 0.000 0.195 89 E C 2.127 178.673 176.600 -0.089 0.000 0.992 89 E CA 1.860 58.222 56.400 -0.064 0.000 0.804 89 E CB -1.221 28.442 29.700 -0.062 0.000 0.741 89 E HN 0.088 nan 8.360 nan 0.000 0.458 90 R N -0.400 120.040 120.500 -0.100 0.000 2.090 90 R HA 0.093 4.433 4.340 0.000 0.000 0.228 90 R C 2.113 178.300 176.300 -0.188 0.000 1.110 90 R CA 1.073 57.083 56.100 -0.151 0.000 0.973 90 R CB -0.714 29.509 30.300 -0.129 0.000 0.869 90 R HN 0.396 nan 8.270 nan 0.000 0.440 91 L N 1.038 122.202 121.223 -0.100 0.000 2.156 91 L HA 0.029 4.370 4.340 0.000 0.000 0.208 91 L C 2.581 179.423 176.870 -0.046 0.000 1.095 91 L CA 2.392 57.199 54.840 -0.055 0.000 0.770 91 L CB -1.082 40.975 42.059 -0.004 0.000 0.914 91 L HN 0.339 nan 8.230 nan 0.000 0.439 92 K N -0.644 119.722 120.400 -0.056 0.000 2.152 92 K HA -0.110 4.210 4.320 0.000 0.000 0.206 92 K C 2.107 178.683 176.600 -0.041 0.000 1.048 92 K CA 1.732 57.998 56.287 -0.035 0.000 0.933 92 K CB -1.508 30.969 32.500 -0.039 0.000 0.721 92 K HN 0.207 nan 8.250 nan 0.000 0.447 93 V N 0.073 119.916 119.914 -0.118 0.000 2.252 93 V HA -0.306 3.814 4.120 0.000 0.000 0.249 93 V C 2.346 178.431 176.094 -0.015 0.000 1.056 93 V CA 2.058 64.270 62.300 -0.147 0.000 1.022 93 V CB -0.702 30.903 31.823 -0.363 0.000 0.641 93 V HN 0.753 nan 8.190 nan 0.000 0.445 94 Y N -0.122 120.183 120.300 0.008 0.000 2.517 94 Y HA 0.328 4.878 4.550 0.000 0.000 0.281 94 Y C 1.839 177.748 175.900 0.016 0.000 1.125 94 Y CA 0.093 58.200 58.100 0.012 0.000 1.283 94 Y CB 0.125 38.594 38.460 0.015 0.000 1.042 94 Y HN 0.441 nan 8.280 nan 0.000 0.547 95 G N 0.831 109.714 108.800 0.139 0.000 2.289 95 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 95 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 95 G C -0.460 174.498 174.900 0.097 0.000 1.089 95 G CA -0.278 44.876 45.100 0.089 0.000 0.939 95 G HN 0.310 nan 8.290 nan 0.000 0.499 96 C N 0.173 119.535 119.300 0.104 0.000 2.452 96 C HA 0.828 5.288 4.460 0.000 0.000 0.379 96 C C 0.952 175.983 174.990 0.068 0.000 1.275 96 C CA 0.227 59.309 59.018 0.107 0.000 2.056 96 C CB 0.468 28.282 27.740 0.123 0.000 2.506 96 C HN 1.030 nan 8.230 nan 0.000 0.560 97 K N 1.389 121.852 120.400 0.104 0.000 2.183 97 K HA 0.620 4.940 4.320 0.000 0.000 0.274 97 K C -0.168 176.425 176.600 -0.011 0.000 1.009 97 K CA -0.165 56.121 56.287 -0.002 0.000 0.888 97 K CB 1.106 33.627 32.500 0.036 0.000 1.078 97 K HN 0.765 nan 8.250 nan 0.000 0.459 98 T N 2.227 116.647 114.554 -0.224 0.000 2.799 98 T HA 0.642 4.992 4.350 0.000 0.000 0.286 98 T C -1.201 173.252 174.700 -0.411 0.000 0.973 98 T CA 0.008 62.014 62.100 -0.157 0.000 1.035 98 T CB -0.206 68.587 68.868 -0.126 0.000 0.932 98 T HN 0.415 nan 8.240 nan 0.000 0.469 99 Y N 1.114 121.286 120.300 -0.214 0.000 2.570 99 Y HA 0.675 5.225 4.550 0.000 0.000 0.345 99 Y C 0.144 175.743 175.900 -0.502 0.000 1.014 99 Y CA -1.355 56.484 58.100 -0.435 0.000 1.063 99 Y CB 1.831 39.996 38.460 -0.493 0.000 1.272 99 Y HN 0.665 nan 8.280 nan 0.000 0.477 100 C N 3.072 122.000 119.300 -0.620 0.000 3.127 100 C HA 0.344 4.804 4.460 0.000 0.000 0.378 100 C C -0.649 174.083 174.990 -0.431 0.000 0.961 100 C CA -0.932 57.831 59.018 -0.426 0.000 1.266 100 C CB -1.591 26.024 27.740 -0.209 0.000 1.594 100 C HN 0.839 nan 8.230 nan 0.000 0.571 101 F N 3.150 123.104 119.950 0.007 0.000 2.731 101 F HA 0.236 4.763 4.527 0.000 0.000 0.304 101 F C 1.807 177.607 175.800 -0.000 0.000 1.133 101 F CA 0.090 58.086 58.000 -0.006 0.000 1.380 101 F CB -0.101 38.888 39.000 -0.017 0.000 1.079 101 F HN 0.589 nan 8.300 nan 0.000 0.550 102 I N 0.162 120.790 120.570 0.096 0.000 2.756 102 I HA -0.263 3.907 4.170 0.000 0.000 0.262 102 I C 2.341 178.493 176.117 0.058 0.000 1.225 102 I CA 1.378 62.721 61.300 0.073 0.000 1.472 102 I CB -0.110 37.911 38.000 0.035 0.000 1.094 102 I HN 0.311 nan 8.210 nan 0.000 0.454 103 S N -0.651 115.080 115.700 0.051 0.000 2.503 103 S HA 0.027 4.497 4.470 0.000 0.000 0.215 103 S C 0.738 175.371 174.600 0.055 0.000 1.003 103 S CA -0.192 58.031 58.200 0.039 0.000 0.910 103 S CB -0.104 63.106 63.200 0.016 0.000 0.790 103 S HN 0.245 nan 8.310 nan 0.000 0.514 104 D N 1.587 122.042 120.400 0.091 0.000 2.474 104 D HA 0.385 5.025 4.640 0.000 0.000 0.232 104 D C 1.501 177.839 176.300 0.064 0.000 1.177 104 D CA 0.843 54.900 54.000 0.096 0.000 0.876 104 D CB 0.484 41.374 40.800 0.150 0.000 1.208 104 D HN 0.440 nan 8.370 nan 0.000 0.464 105 E N 1.730 121.961 120.200 0.053 0.000 2.016 105 E HA -0.185 4.165 4.350 0.000 0.000 0.190 105 E C 1.435 178.055 176.600 0.034 0.000 0.985 105 E CA 1.723 58.146 56.400 0.038 0.000 0.802 105 E CB -0.854 28.865 29.700 0.033 0.000 0.762 105 E HN 0.726 nan 8.360 nan 0.000 0.448 106 D N 0.654 121.073 120.400 0.033 0.000 2.117 106 D HA -0.136 4.504 4.640 0.000 0.000 0.197 106 D C 1.974 178.288 176.300 0.024 0.000 0.987 106 D CA 1.782 55.797 54.000 0.024 0.000 0.829 106 D CB -0.907 39.904 40.800 0.019 0.000 0.961 106 D HN 0.342 nan 8.370 nan 0.000 0.460 107 V N 1.403 121.337 119.914 0.033 0.000 2.287 107 V HA -0.282 3.838 4.120 0.000 0.000 0.248 107 V C 3.173 179.290 176.094 0.038 0.000 1.053 107 V CA 2.672 64.996 62.300 0.040 0.000 1.027 107 V CB -1.073 30.796 31.823 0.076 0.000 0.646 107 V HN 0.453 nan 8.190 nan 0.000 0.447 108 I N 0.021 120.615 120.570 0.039 0.000 2.286 108 I HA -0.135 4.035 4.170 0.000 0.000 0.248 108 I C 2.570 178.702 176.117 0.024 0.000 1.115 108 I CA 2.711 64.030 61.300 0.032 0.000 1.392 108 I CB -1.625 36.392 38.000 0.030 0.000 1.065 108 I HN 0.548 nan 8.210 nan 0.000 0.418 109 E N 1.255 121.468 120.200 0.022 0.000 2.006 109 E HA -0.293 4.057 4.350 0.000 0.000 0.192 109 E C 1.985 178.594 176.600 0.015 0.000 0.993 109 E CA 1.349 57.760 56.400 0.017 0.000 0.808 109 E CB -1.336 28.373 29.700 0.016 0.000 0.764 109 E HN 0.829 nan 8.360 nan 0.000 0.449 110 N N 0.840 119.549 118.700 0.015 0.000 2.132 110 N HA -0.166 4.574 4.740 0.000 0.000 0.191 110 N C 2.095 177.613 175.510 0.013 0.000 1.015 110 N CA 1.793 54.850 53.050 0.012 0.000 0.864 110 N CB -0.468 38.026 38.487 0.010 0.000 1.006 110 N HN 0.551 nan 8.380 nan 0.000 0.430 111 A N 1.300 124.131 122.820 0.017 0.000 1.877 111 A HA -0.155 4.165 4.320 0.000 0.000 0.216 111 A C 2.505 180.098 177.584 0.015 0.000 1.186 111 A CA 2.776 54.823 52.037 0.018 0.000 0.620 111 A CB -0.945 18.068 19.000 0.023 0.000 0.822 111 A HN 0.434 nan 8.150 nan 0.000 0.443 112 K N 0.103 120.511 120.400 0.014 0.000 2.063 112 K HA -0.138 4.182 4.320 0.000 0.000 0.208 112 K C 2.231 178.837 176.600 0.010 0.000 1.048 112 K CA 1.870 58.164 56.287 0.012 0.000 0.928 112 K CB -0.682 31.825 32.500 0.011 0.000 0.713 112 K HN 0.638 nan 8.250 nan 0.000 0.442 113 R N 0.346 120.852 120.500 0.009 0.000 2.062 113 R HA -0.034 4.307 4.340 0.000 0.000 0.229 113 R C 2.207 178.511 176.300 0.007 0.000 1.128 113 R CA 1.532 57.636 56.100 0.007 0.000 0.960 113 R CB -0.098 30.206 30.300 0.007 0.000 0.855 113 R HN 0.454 nan 8.270 nan 0.000 0.432 114 K N 0.502 120.907 120.400 0.008 0.000 2.439 114 K HA 0.008 4.328 4.320 0.000 0.000 0.197 114 K C -0.080 176.525 176.600 0.008 0.000 1.041 114 K CA 0.529 56.820 56.287 0.007 0.000 0.970 114 K CB 0.045 32.550 32.500 0.008 0.000 0.773 114 K HN 0.302 nan 8.250 nan 0.000 0.479 115 N N 0.825 119.530 118.700 0.009 0.000 2.758 115 N HA -0.152 4.588 4.740 0.000 0.000 0.248 115 N C -0.172 175.344 175.510 0.011 0.000 1.076 115 N CA 1.108 54.163 53.050 0.009 0.000 0.696 115 N CB -1.560 36.931 38.487 0.007 0.000 0.979 115 N HN 0.404 nan 8.380 nan 0.000 0.550 116 S N -1.245 114.463 115.700 0.013 0.000 4.225 116 S HA 0.733 5.203 4.470 0.000 0.000 0.215 116 S C 0.477 175.087 174.600 0.017 0.000 1.051 116 S CA 0.357 58.566 58.200 0.014 0.000 1.729 116 S CB 1.680 64.889 63.200 0.015 0.000 0.892 116 S HN 0.398 nan 8.310 nan 0.000 0.720 117 T N -3.465 111.101 114.554 0.020 0.000 2.903 117 T HA 0.718 5.068 4.350 0.000 0.000 0.299 117 T C 0.973 175.690 174.700 0.028 0.000 1.093 117 T CA -0.201 61.913 62.100 0.023 0.000 1.002 117 T CB 1.548 70.430 68.868 0.024 0.000 1.127 117 T HN 0.845 nan 8.240 nan 0.000 0.488 118 R N 0.948 121.465 120.500 0.030 0.000 2.139 118 R HA 0.090 4.430 4.340 0.000 0.000 0.243 118 R C 2.608 178.936 176.300 0.046 0.000 1.145 118 R CA 2.598 58.721 56.100 0.037 0.000 0.976 118 R CB -1.835 28.487 30.300 0.036 0.000 0.866 118 R HN 1.096 nan 8.270 nan 0.000 0.449 119 A N 1.000 123.844 122.820 0.040 0.000 1.877 119 A HA -0.027 4.293 4.320 0.000 0.000 0.216 119 A C 2.477 180.089 177.584 0.047 0.000 1.186 119 A CA 1.581 53.643 52.037 0.043 0.000 0.620 119 A CB -0.336 18.684 19.000 0.033 0.000 0.822 119 A HN 0.544 nan 8.150 nan 0.000 0.443 120 I N -0.282 120.311 120.570 0.037 0.000 2.179 120 I HA -0.224 3.946 4.170 0.000 0.000 0.242 120 I C 2.319 178.460 176.117 0.039 0.000 1.088 120 I CA 1.363 62.684 61.300 0.034 0.000 1.357 120 I CB -0.426 37.589 38.000 0.025 0.000 1.051 120 I HN 0.268 nan 8.210 nan 0.000 0.409 121 E N 0.757 120.980 120.200 0.038 0.000 2.204 121 E HA -0.153 4.197 4.350 0.000 0.000 0.195 121 E C 2.314 178.944 176.600 0.050 0.000 0.990 121 E CA 1.597 58.018 56.400 0.036 0.000 0.821 121 E CB -0.333 29.386 29.700 0.032 0.000 0.750 121 E HN 0.586 nan 8.360 nan 0.000 0.477 122 S N 0.169 115.920 115.700 0.085 0.000 2.446 122 S HA 0.011 4.481 4.470 0.000 0.000 0.225 122 S C 1.936 176.640 174.600 0.173 0.000 1.016 122 S CA 0.110 58.406 58.200 0.159 0.000 0.943 122 S CB -0.017 63.300 63.200 0.195 0.000 0.786 122 S HN 0.045 nan 8.310 nan 0.000 0.508 123 I N 1.959 122.594 120.570 0.108 0.000 2.439 123 I HA -0.046 4.124 4.170 0.000 0.000 0.251 123 I C 2.746 178.902 176.117 0.066 0.000 1.139 123 I CA 1.119 62.475 61.300 0.092 0.000 1.438 123 I CB -1.275 36.761 38.000 0.059 0.000 1.085 123 I HN 0.415 nan 8.210 nan 0.000 0.427 124 Q N 0.688 120.514 119.800 0.043 0.000 2.046 124 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 124 Q C 2.285 178.287 176.000 0.003 0.000 0.975 124 Q CA 1.577 57.393 55.803 0.021 0.000 0.836 124 Q CB 0.027 28.773 28.738 0.014 0.000 0.896 124 Q HN 0.338 nan 8.270 nan 0.000 0.428 125 K N 0.102 120.482 120.400 -0.033 0.000 2.063 125 K HA -0.161 4.159 4.320 0.000 0.000 0.208 125 K C 1.907 178.412 176.600 -0.159 0.000 1.048 125 K CA 1.266 57.473 56.287 -0.133 0.000 0.928 125 K CB -0.186 32.126 32.500 -0.314 0.000 0.713 125 K HN 0.185 nan 8.250 nan 0.000 0.442 126 A N 1.233 123.994 122.820 -0.098 0.000 1.972 126 A HA -0.217 4.103 4.320 0.000 0.000 0.219 126 A C 1.867 179.497 177.584 0.077 0.000 1.169 126 A CA 1.941 54.018 52.037 0.067 0.000 0.635 126 A CB -0.805 18.357 19.000 0.270 0.000 0.810 126 A HN 0.542 nan 8.150 nan 0.000 0.446 127 N N 0.907 119.640 118.700 0.055 0.000 2.106 127 N HA -0.127 4.613 4.740 0.000 0.000 0.188 127 N C 1.373 176.914 175.510 0.052 0.000 1.029 127 N CA 1.744 54.821 53.050 0.044 0.000 0.848 127 N CB -0.364 38.139 38.487 0.026 0.000 1.007 127 N HN 0.381 nan 8.380 nan 0.000 0.423 128 S N -1.500 114.234 115.700 0.057 0.000 3.120 128 S HA 0.131 4.601 4.470 0.000 0.000 0.259 128 S C 0.087 174.692 174.600 0.009 0.000 1.191 128 S CA -0.233 57.976 58.200 0.014 0.000 1.257 128 S CB -1.034 62.158 63.200 -0.014 0.000 0.964 128 S HN 0.323 nan 8.310 nan 0.000 0.473 129 F N -0.186 119.715 119.950 -0.082 0.000 3.142 129 F HA 0.252 4.779 4.527 0.000 0.000 0.376 129 F C 1.204 176.971 175.800 -0.055 0.000 1.161 129 F CA 0.160 58.119 58.000 -0.068 0.000 0.988 129 F CB -0.324 38.627 39.000 -0.082 0.000 1.457 129 F HN 0.410 nan 8.300 nan 0.000 0.516 130 N N 1.058 119.812 118.700 0.089 0.000 2.741 130 N HA -0.222 4.519 4.740 0.000 0.000 0.250 130 N C 0.632 176.159 175.510 0.028 0.000 1.115 130 N CA 1.175 54.249 53.050 0.040 0.000 0.724 130 N CB -2.355 36.145 38.487 0.021 0.000 1.090 130 N HN 0.369 nan 8.380 nan 0.000 0.558 131 L N -1.017 120.219 121.223 0.022 0.000 2.591 131 L HA 0.294 4.634 4.340 0.000 0.000 0.228 131 L C 1.900 178.735 176.870 -0.059 0.000 1.133 131 L CA 0.546 55.336 54.840 -0.083 0.000 0.880 131 L CB 0.245 42.183 42.059 -0.203 0.000 1.033 131 L HN 0.606 nan 8.230 nan 0.000 0.450 132 L N -1.189 120.026 121.223 -0.013 0.000 2.640 132 L HA 0.167 4.507 4.340 0.000 0.000 0.230 132 L C 0.353 177.221 176.870 -0.003 0.000 1.123 132 L CA -0.063 54.774 54.840 -0.004 0.000 0.900 132 L CB -0.040 42.026 42.059 0.011 0.000 1.146 132 L HN 0.267 nan 8.230 nan 0.000 0.484 133 N N 0.763 119.460 118.700 -0.004 0.000 2.509 133 N HA 0.059 4.799 4.740 0.000 0.000 0.287 133 N C 0.257 175.765 175.510 -0.004 0.000 1.121 133 N CA -0.263 52.786 53.050 -0.002 0.000 0.977 133 N CB 1.186 39.673 38.487 0.000 0.000 1.167 133 N HN -0.059 nan 8.380 nan 0.000 0.476 134 E N -1.168 119.030 120.200 -0.003 0.000 2.609 134 E HA -0.205 4.145 4.350 0.000 0.000 0.253 134 E C -0.147 176.452 176.600 -0.001 0.000 1.237 134 E CA 0.734 57.132 56.400 -0.003 0.000 0.720 134 E CB -1.572 28.127 29.700 -0.002 0.000 1.300 134 E HN 0.689 nan 8.360 nan 0.000 0.420 135 S N -0.934 114.764 115.700 -0.003 0.000 2.747 135 S HA 0.731 5.201 4.470 0.000 0.000 0.300 135 S C 0.442 175.044 174.600 0.005 0.000 1.121 135 S CA -0.966 57.234 58.200 -0.001 0.000 0.995 135 S CB 1.993 65.183 63.200 -0.018 0.000 1.113 135 S HN 0.149 nan 8.310 nan 0.000 0.547 136 I N 1.303 121.881 120.570 0.014 0.000 2.330 136 I HA 0.337 4.507 4.170 0.000 0.000 0.286 136 I C -0.868 175.259 176.117 0.016 0.000 1.025 136 I CA -0.524 60.785 61.300 0.016 0.000 1.197 136 I CB 0.855 38.870 38.000 0.024 0.000 1.358 136 I HN 0.516 nan 8.210 nan 0.000 0.467 137 I N 7.296 127.875 120.570 0.015 0.000 2.301 137 I HA 0.195 4.365 4.170 0.000 0.000 0.292 137 I C -0.253 175.874 176.117 0.016 0.000 1.046 137 I CA -0.543 60.766 61.300 0.015 0.000 1.282 137 I CB 1.019 39.030 38.000 0.018 0.000 1.409 137 I HN 0.202 nan 8.210 nan 0.000 0.484 138 V N 7.675 127.595 119.914 0.009 0.000 2.294 138 V HA 0.336 4.456 4.120 0.000 0.000 0.272 138 V C 0.255 176.348 176.094 -0.002 0.000 1.027 138 V CA -0.448 61.853 62.300 0.001 0.000 0.823 138 V CB 0.917 32.732 31.823 -0.013 0.000 1.030 138 V HN 0.450 nan 8.190 nan 0.000 0.457 139 I N 3.884 124.457 120.570 0.005 0.000 2.331 139 I HA 0.476 4.646 4.170 0.000 0.000 0.292 139 I C 1.129 177.245 176.117 -0.001 0.000 0.998 139 I CA 0.227 61.530 61.300 0.005 0.000 1.267 139 I CB 1.303 39.309 38.000 0.011 0.000 1.386 139 I HN 0.647 nan 8.210 nan 0.000 0.476 140 G N 4.251 113.048 108.800 -0.005 0.000 3.443 140 G HA2 0.055 4.015 3.960 0.000 0.000 0.252 140 G HA3 0.055 4.015 3.960 0.000 0.000 0.252 140 G C 0.562 175.462 174.900 -0.001 0.000 1.015 140 G CA -0.157 44.938 45.100 -0.009 0.000 0.891 140 G HN 0.713 nan 8.290 nan 0.000 0.510 141 N N -1.145 117.558 118.700 0.005 0.000 2.121 141 N HA 0.165 4.906 4.740 0.000 0.000 0.254 141 N C 0.531 176.052 175.510 0.019 0.000 1.140 141 N CA 0.288 53.346 53.050 0.013 0.000 0.785 141 N CB 0.500 38.994 38.487 0.012 0.000 1.564 141 N HN 0.094 nan 8.380 nan 0.000 0.536 142 A N 1.869 124.699 122.820 0.017 0.000 2.294 142 A HA 0.467 4.787 4.320 0.000 0.000 0.316 142 A C -2.051 175.543 177.584 0.017 0.000 1.359 142 A CA -1.342 50.707 52.037 0.020 0.000 0.956 142 A CB 0.945 19.958 19.000 0.022 0.000 1.155 142 A HN 0.186 nan 8.150 nan 0.000 0.544 143 P HA -0.154 nan 4.420 nan 0.000 0.217 143 P C 1.800 179.107 177.300 0.011 0.000 1.150 143 P CA 2.085 65.190 63.100 0.009 0.000 0.832 143 P CB 0.022 31.726 31.700 0.007 0.000 0.787 144 T N -2.930 111.634 114.554 0.016 0.000 2.897 144 T HA -0.125 4.225 4.350 0.000 0.000 0.271 144 T C 1.798 176.509 174.700 0.019 0.000 1.084 144 T CA 1.267 63.377 62.100 0.017 0.000 1.123 144 T CB -1.011 67.868 68.868 0.020 0.000 0.865 144 T HN 0.005 nan 8.240 nan 0.000 0.496 145 A N 1.407 124.239 122.820 0.020 0.000 1.872 145 A HA 0.249 4.569 4.320 0.000 0.000 0.214 145 A C 2.255 179.851 177.584 0.021 0.000 1.187 145 A CA 1.213 53.264 52.037 0.024 0.000 0.614 145 A CB -0.839 18.176 19.000 0.026 0.000 0.826 145 A HN 0.454 nan 8.150 nan 0.000 0.442 146 L N -0.248 120.984 121.223 0.015 0.000 2.141 146 L HA -0.031 4.309 4.340 0.000 0.000 0.209 146 L C 2.150 179.026 176.870 0.009 0.000 1.094 146 L CA 1.430 56.277 54.840 0.011 0.000 0.763 146 L CB -0.454 41.607 42.059 0.004 0.000 0.908 146 L HN 0.387 nan 8.230 nan 0.000 0.437 147 L N -0.882 120.346 121.223 0.008 0.000 2.109 147 L HA -0.153 4.187 4.340 0.000 0.000 0.207 147 L C 2.507 179.383 176.870 0.010 0.000 1.086 147 L CA 1.177 56.021 54.840 0.007 0.000 0.760 147 L CB -0.382 41.681 42.059 0.006 0.000 0.910 147 L HN 0.287 nan 8.230 nan 0.000 0.437 148 E N 0.526 120.735 120.200 0.014 0.000 2.106 148 E HA -0.190 4.160 4.350 0.000 0.000 0.192 148 E C 2.107 178.717 176.600 0.017 0.000 0.984 148 E CA 1.084 57.493 56.400 0.016 0.000 0.806 148 E CB 0.017 29.730 29.700 0.020 0.000 0.750 148 E HN 0.211 nan 8.360 nan 0.000 0.458 149 I N 1.443 122.024 120.570 0.019 0.000 2.286 149 I HA -0.196 3.974 4.170 0.000 0.000 0.248 149 I C 2.343 178.470 176.117 0.018 0.000 1.115 149 I CA 1.350 62.661 61.300 0.020 0.000 1.392 149 I CB -1.099 36.914 38.000 0.021 0.000 1.065 149 I HN 0.362 nan 8.210 nan 0.000 0.418 150 E N 1.719 121.928 120.200 0.015 0.000 2.051 150 E HA -0.279 4.071 4.350 0.000 0.000 0.192 150 E C 2.173 178.781 176.600 0.014 0.000 0.991 150 E CA 1.515 57.924 56.400 0.016 0.000 0.799 150 E CB -0.113 29.594 29.700 0.011 0.000 0.748 150 E HN 0.436 nan 8.360 nan 0.000 0.449 151 K N 0.441 120.847 120.400 0.011 0.000 2.063 151 K HA -0.120 4.200 4.320 0.000 0.000 0.208 151 K C 2.433 179.038 176.600 0.008 0.000 1.048 151 K CA 1.286 57.577 56.287 0.007 0.000 0.928 151 K CB -0.167 32.337 32.500 0.006 0.000 0.713 151 K HN 0.184 nan 8.250 nan 0.000 0.442 152 L N 0.782 122.011 121.223 0.011 0.000 2.291 152 L HA -0.077 4.263 4.340 0.000 0.000 0.214 152 L C 2.148 179.025 176.870 0.011 0.000 1.120 152 L CA 0.574 55.420 54.840 0.010 0.000 0.799 152 L CB -0.197 41.870 42.059 0.013 0.000 0.925 152 L HN 0.243 nan 8.230 nan 0.000 0.446 153 I N -0.821 119.758 120.570 0.015 0.000 2.617 153 I HA -0.184 3.986 4.170 0.000 0.000 0.256 153 I C 2.571 178.698 176.117 0.017 0.000 1.167 153 I CA 0.865 62.176 61.300 0.018 0.000 1.469 153 I CB -0.141 37.875 38.000 0.026 0.000 1.098 153 I HN 0.210 nan 8.210 nan 0.000 0.436 154 R N 0.081 120.589 120.500 0.013 0.000 2.062 154 R HA -0.018 4.322 4.340 0.000 0.000 0.218 154 R C 2.426 178.727 176.300 0.002 0.000 1.161 154 R CA 0.600 56.705 56.100 0.007 0.000 0.994 154 R CB -0.170 30.131 30.300 0.001 0.000 0.888 154 R HN 0.229 nan 8.270 nan 0.000 0.442 155 Q N 1.107 120.907 119.800 0.001 0.000 1.948 155 Q HA -0.115 4.225 4.340 0.000 0.000 0.205 155 Q C 0.531 176.531 176.000 -0.000 0.000 0.992 155 Q CA 1.606 57.408 55.803 -0.001 0.000 0.849 155 Q CB -0.260 28.478 28.738 -0.001 0.000 0.918 155 Q HN 0.417 nan 8.270 nan 0.000 0.421 156 E N -1.144 119.057 120.200 0.002 0.000 2.504 156 E HA 0.422 4.772 4.350 0.000 0.000 0.253 156 E C 0.451 177.054 176.600 0.004 0.000 1.151 156 E CA -0.093 56.308 56.400 0.002 0.000 0.972 156 E CB 0.567 30.267 29.700 0.001 0.000 1.247 156 E HN 0.343 nan 8.360 nan 0.000 0.519 157 G N 0.803 109.606 108.800 0.004 0.000 3.605 157 G HA2 0.172 4.133 3.960 0.000 0.000 0.277 157 G HA3 0.172 4.133 3.960 0.000 0.000 0.277 157 G C 0.518 175.422 174.900 0.007 0.000 1.093 157 G CA -0.345 44.758 45.100 0.006 0.000 0.821 157 G HN 0.473 nan 8.290 nan 0.000 0.532 158 I N -1.952 118.622 120.570 0.007 0.000 3.075 158 I HA 0.060 4.230 4.170 0.000 0.000 0.320 158 I C 0.078 176.199 176.117 0.007 0.000 1.211 158 I CA 0.556 61.860 61.300 0.007 0.000 1.463 158 I CB 0.621 38.627 38.000 0.009 0.000 1.308 158 I HN -0.036 nan 8.210 nan 0.000 0.553 159 K N 8.345 128.748 120.400 0.004 0.000 2.679 159 K HA 0.487 4.807 4.320 0.000 0.000 0.188 159 K C -2.593 174.005 176.600 -0.002 0.000 1.055 159 K CA -1.851 54.437 56.287 0.001 0.000 1.006 159 K CB 0.897 33.397 32.500 0.000 0.000 1.317 159 K HN 0.505 nan 8.250 nan 0.000 0.584 160 P HA -0.007 nan 4.420 nan 0.000 0.271 160 P C 0.158 177.452 177.300 -0.010 0.000 1.233 160 P CA 0.088 63.187 63.100 -0.002 0.000 0.789 160 P CB 1.250 32.952 31.700 0.004 0.000 0.951 161 A N 1.438 124.252 122.820 -0.009 0.000 2.021 161 A HA 0.140 4.461 4.320 0.000 0.000 0.216 161 A C 0.736 178.307 177.584 -0.022 0.000 1.163 161 A CA 1.112 53.139 52.037 -0.015 0.000 0.676 161 A CB -0.430 18.564 19.000 -0.009 0.000 0.818 161 A HN 0.520 nan 8.150 nan 0.000 0.453 162 L N -1.052 120.163 121.223 -0.012 0.000 2.611 162 L HA 0.518 4.858 4.340 0.000 0.000 0.260 162 L C -1.866 175.012 176.870 0.015 0.000 0.924 162 L CA -0.265 54.570 54.840 -0.009 0.000 0.901 162 L CB 1.469 43.527 42.059 -0.001 0.000 1.369 162 L HN 0.135 nan 8.230 nan 0.000 0.415 163 I N 5.565 126.158 120.570 0.039 0.000 2.355 163 I HA 0.406 4.577 4.170 0.000 0.000 0.288 163 I C -0.507 175.660 176.117 0.084 0.000 0.999 163 I CA -0.903 60.433 61.300 0.061 0.000 1.163 163 I CB 1.831 39.879 38.000 0.079 0.000 1.316 163 I HN 0.294 nan 8.210 nan 0.000 0.454 164 V N 6.104 126.049 119.914 0.053 0.000 2.247 164 V HA 0.289 4.409 4.120 0.000 0.000 0.262 164 V C 0.867 176.985 176.094 0.040 0.000 1.096 164 V CA -0.343 61.986 62.300 0.049 0.000 0.895 164 V CB 0.763 32.596 31.823 0.018 0.000 1.141 164 V HN 0.896 nan 8.190 nan 0.000 0.478 165 G N 3.269 112.102 108.800 0.056 0.000 2.696 165 G HA2 0.435 4.395 3.960 0.000 0.000 0.329 165 G HA3 0.435 4.395 3.960 0.000 0.000 0.329 165 G C 0.190 175.106 174.900 0.026 0.000 0.973 165 G CA -0.140 44.978 45.100 0.030 0.000 1.257 165 G HN 0.805 nan 8.290 nan 0.000 0.456 166 V N 0.448 120.375 119.914 0.021 0.000 2.727 166 V HA 0.382 4.502 4.120 0.000 0.000 0.336 166 V C -2.688 173.418 176.094 0.020 0.000 1.228 166 V CA -2.341 59.976 62.300 0.029 0.000 1.270 166 V CB 0.666 32.507 31.823 0.030 0.000 1.486 166 V HN 0.232 nan 8.190 nan 0.000 0.638 167 P HA 0.198 nan 4.420 nan 0.000 0.271 167 P C -0.108 177.192 177.300 -0.000 0.000 1.220 167 P CA 0.410 63.513 63.100 0.006 0.000 0.768 167 P CB 1.577 33.279 31.700 0.003 0.000 0.848 168 V N 4.098 124.016 119.914 0.006 0.000 2.509 168 V HA 0.830 4.951 4.120 0.000 0.000 0.284 168 V C 0.286 176.371 176.094 -0.016 0.000 1.047 168 V CA 0.430 62.722 62.300 -0.012 0.000 0.952 168 V CB 0.516 32.352 31.823 0.021 0.000 0.988 168 V HN 0.785 nan 8.190 nan 0.000 0.469 169 G N 4.281 113.021 108.800 -0.100 0.000 2.550 169 G HA2 0.469 4.430 3.960 0.000 0.000 0.293 169 G HA3 0.469 4.430 3.960 0.000 0.000 0.293 169 G C -0.956 173.800 174.900 -0.241 0.000 1.402 169 G CA -0.240 44.834 45.100 -0.042 0.000 0.784 169 G HN 0.547 nan 8.290 nan 0.000 0.482 170 F N -1.266 118.686 119.950 0.004 0.000 2.819 170 F HA 0.255 4.782 4.527 0.000 0.000 0.325 170 F C 2.056 177.856 175.800 0.000 0.000 1.041 170 F CA 0.226 58.227 58.000 0.002 0.000 1.184 170 F CB 1.241 40.242 39.000 0.002 0.000 1.019 170 F HN 0.276 nan 8.300 nan 0.000 0.590 171 V N -1.915 118.091 119.914 0.153 0.000 2.788 171 V HA 0.048 4.169 4.120 0.000 0.000 0.241 171 V C 1.215 177.335 176.094 0.043 0.000 1.083 171 V CA 1.502 63.856 62.300 0.090 0.000 1.103 171 V CB 0.306 32.176 31.823 0.079 0.000 0.800 171 V HN 0.169 nan 8.190 nan 0.000 0.476 172 S N -0.829 114.888 115.700 0.028 0.000 2.893 172 S HA 0.409 4.879 4.470 0.000 0.000 0.258 172 S C 1.625 176.219 174.600 -0.010 0.000 1.034 172 S CA 0.331 58.536 58.200 0.008 0.000 1.167 172 S CB 0.929 64.136 63.200 0.013 0.000 1.137 172 S HN 0.439 nan 8.310 nan 0.000 0.650 173 A N 3.138 125.944 122.820 -0.023 0.000 1.851 173 A HA -0.176 4.144 4.320 0.000 0.000 0.216 173 A C 1.953 179.506 177.584 -0.053 0.000 1.195 173 A CA 2.122 54.132 52.037 -0.045 0.000 0.622 173 A CB -0.650 18.298 19.000 -0.086 0.000 0.831 173 A HN 0.431 nan 8.150 nan 0.000 0.444 174 K N -0.302 120.058 120.400 -0.067 0.000 2.044 174 K HA -0.272 4.049 4.320 0.000 0.000 0.210 174 K C 2.131 178.703 176.600 -0.046 0.000 1.049 174 K CA 2.093 58.343 56.287 -0.062 0.000 0.927 174 K CB -0.233 32.229 32.500 -0.062 0.000 0.713 174 K HN 0.658 nan 8.250 nan 0.000 0.443 175 E N 0.216 120.397 120.200 -0.033 0.000 2.072 175 E HA -0.180 4.170 4.350 0.000 0.000 0.191 175 E C 1.904 178.489 176.600 -0.026 0.000 0.985 175 E CA 1.572 57.957 56.400 -0.025 0.000 0.801 175 E CB -0.089 29.602 29.700 -0.015 0.000 0.750 175 E HN 0.488 nan 8.360 nan 0.000 0.452 176 S N 0.816 116.502 115.700 -0.024 0.000 2.374 176 S HA -0.230 4.240 4.470 0.000 0.000 0.227 176 S C 1.836 176.414 174.600 -0.036 0.000 1.037 176 S CA 1.522 59.709 58.200 -0.022 0.000 1.024 176 S CB -0.367 62.824 63.200 -0.014 0.000 0.861 176 S HN 0.241 nan 8.310 nan 0.000 0.456 177 K N 1.049 121.420 120.400 -0.048 0.000 2.103 177 K HA 0.051 4.371 4.320 0.000 0.000 0.204 177 K C 2.369 178.908 176.600 -0.101 0.000 1.052 177 K CA 1.268 57.510 56.287 -0.076 0.000 0.945 177 K CB -0.164 32.294 32.500 -0.069 0.000 0.722 177 K HN 0.497 nan 8.250 nan 0.000 0.443 178 E N 0.819 120.976 120.200 -0.072 0.000 2.106 178 E HA -0.149 4.201 4.350 0.000 0.000 0.192 178 E C 1.997 178.567 176.600 -0.050 0.000 0.984 178 E CA 1.464 57.824 56.400 -0.066 0.000 0.806 178 E CB 0.066 29.738 29.700 -0.046 0.000 0.750 178 E HN 0.307 nan 8.360 nan 0.000 0.458 179 S N 0.409 116.089 115.700 -0.033 0.000 2.469 179 S HA -0.114 4.356 4.470 0.000 0.000 0.238 179 S C 1.830 176.427 174.600 -0.005 0.000 0.998 179 S CA 0.573 58.769 58.200 -0.007 0.000 0.957 179 S CB -0.164 63.034 63.200 -0.004 0.000 0.764 179 S HN 0.138 nan 8.310 nan 0.000 0.514 180 I N 1.398 121.934 120.570 -0.056 0.000 2.480 180 I HA 0.072 4.242 4.170 0.000 0.000 0.251 180 I C 2.342 178.409 176.117 -0.082 0.000 1.124 180 I CA 0.693 61.947 61.300 -0.076 0.000 1.444 180 I CB -1.180 36.719 38.000 -0.168 0.000 1.098 180 I HN 0.349 nan 8.210 nan 0.000 0.428 181 L N 0.350 121.495 121.223 -0.130 0.000 2.141 181 L HA -0.177 4.163 4.340 0.000 0.000 0.209 181 L C 2.586 179.497 176.870 0.068 0.000 1.094 181 L CA 0.959 55.758 54.840 -0.067 0.000 0.763 181 L CB -0.500 41.505 42.059 -0.090 0.000 0.908 181 L HN 0.162 nan 8.230 nan 0.000 0.437 182 K N 0.451 120.900 120.400 0.083 0.000 2.002 182 K HA -0.105 4.215 4.320 0.000 0.000 0.209 182 K C 2.099 178.890 176.600 0.318 0.000 1.048 182 K CA 1.245 57.656 56.287 0.206 0.000 0.930 182 K CB -0.672 31.939 32.500 0.185 0.000 0.714 182 K HN 0.275 nan 8.250 nan 0.000 0.438 183 L N 1.148 122.497 121.223 0.210 0.000 2.042 183 L HA -0.200 4.141 4.340 0.000 0.000 0.210 183 L C 2.655 179.649 176.870 0.207 0.000 1.076 183 L CA 1.397 56.359 54.840 0.203 0.000 0.749 183 L CB -0.416 41.716 42.059 0.122 0.000 0.893 183 L HN 0.360 nan 8.230 nan 0.000 0.432 184 E N -0.474 119.846 120.200 0.201 0.000 2.118 184 E HA -0.293 4.057 4.350 0.000 0.000 0.195 184 E C 2.161 178.871 176.600 0.183 0.000 0.992 184 E CA 1.423 57.958 56.400 0.225 0.000 0.804 184 E CB -0.146 29.750 29.700 0.327 0.000 0.741 184 E HN 0.470 nan 8.360 nan 0.000 0.458 185 Y N -0.004 120.313 120.300 0.029 0.000 2.109 185 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 185 Y C 1.637 177.415 175.900 -0.204 0.000 1.131 185 Y CA 1.977 59.999 58.100 -0.130 0.000 1.121 185 Y CB -0.553 37.745 38.460 -0.270 0.000 0.987 185 Y HN 0.082 nan 8.280 nan 0.000 0.495 186 Y N 0.348 120.690 120.300 0.069 0.000 2.571 186 Y HA -0.046 4.504 4.550 0.000 0.000 0.294 186 Y C 0.224 176.099 175.900 -0.042 0.000 1.141 186 Y CA 0.419 58.501 58.100 -0.031 0.000 1.308 186 Y CB -0.195 38.311 38.460 0.077 0.000 1.002 186 Y HN 0.050 nan 8.280 nan 0.000 0.551 187 N N -0.418 118.339 118.700 0.096 0.000 2.372 187 N HA 0.086 4.826 4.740 0.000 0.000 0.291 187 N C 0.774 176.297 175.510 0.022 0.000 1.024 187 N CA -0.123 52.966 53.050 0.065 0.000 0.873 187 N CB 2.373 40.911 38.487 0.086 0.000 1.206 187 N HN -0.032 nan 8.380 nan 0.000 0.486 188 V N 1.968 121.886 119.914 0.008 0.000 2.427 188 V HA -0.077 4.043 4.120 0.000 0.000 0.248 188 V C 0.502 176.613 176.094 0.028 0.000 1.051 188 V CA 1.775 64.074 62.300 -0.001 0.000 1.048 188 V CB 0.035 31.854 31.823 -0.005 0.000 0.666 188 V HN 0.643 nan 8.190 nan 0.000 0.456 189 T N 1.218 115.795 114.554 0.038 0.000 2.934 189 T HA 0.503 4.853 4.350 0.000 0.000 0.328 189 T C -0.373 174.357 174.700 0.051 0.000 1.068 189 T CA 0.147 62.277 62.100 0.051 0.000 1.018 189 T CB 0.838 69.727 68.868 0.034 0.000 1.009 189 T HN 0.700 nan 8.240 nan 0.000 0.471 190 S N 3.531 119.271 115.700 0.067 0.000 2.747 190 S HA 0.717 5.187 4.470 0.000 0.000 0.300 190 S C 0.048 174.612 174.600 -0.059 0.000 1.121 190 S CA -0.972 57.252 58.200 0.039 0.000 0.995 190 S CB 0.742 64.002 63.200 0.102 0.000 1.113 190 S HN 0.575 nan 8.310 nan 0.000 0.547 191 I N 2.336 122.872 120.570 -0.057 0.000 2.452 191 I HA 0.248 4.418 4.170 0.000 0.000 0.287 191 I C -2.236 173.715 176.117 -0.277 0.000 1.079 191 I CA -1.975 59.259 61.300 -0.110 0.000 1.387 191 I CB 0.404 38.389 38.000 -0.024 0.000 1.404 191 I HN 0.443 nan 8.210 nan 0.000 0.522 192 P HA 0.012 nan 4.420 nan 0.000 0.266 192 P C -1.333 175.779 177.300 -0.312 0.000 1.195 192 P CA 0.427 63.069 63.100 -0.763 0.000 0.768 192 P CB 0.291 31.793 31.700 -0.331 0.000 0.838 193 Y N 0.434 120.677 120.300 -0.095 0.000 2.644 193 Y HA 0.811 5.361 4.550 0.000 0.000 0.338 193 Y C -1.082 174.860 175.900 0.070 0.000 1.119 193 Y CA -1.663 56.438 58.100 0.002 0.000 1.060 193 Y CB 1.163 39.627 38.460 0.007 0.000 1.294 193 Y HN 0.117 nan 8.280 nan 0.000 0.472 194 I N 3.422 124.186 120.570 0.322 0.000 2.563 194 I HA 0.342 4.512 4.170 0.000 0.000 0.281 194 I C -1.763 174.488 176.117 0.223 0.000 1.110 194 I CA -0.532 60.916 61.300 0.246 0.000 1.073 194 I CB 1.374 39.436 38.000 0.104 0.000 1.215 194 I HN 0.552 nan 8.210 nan 0.000 0.460 195 L N 3.525 124.898 121.223 0.250 0.000 2.350 195 L HA 0.780 5.120 4.340 0.000 0.000 0.260 195 L C 0.205 177.142 176.870 0.112 0.000 1.015 195 L CA -0.711 54.202 54.840 0.122 0.000 0.821 195 L CB 1.581 43.657 42.059 0.028 0.000 1.370 195 L HN 0.423 nan 8.230 nan 0.000 0.416 196 T N -0.902 113.704 114.554 0.087 0.000 2.947 196 T HA 0.570 4.920 4.350 0.000 0.000 0.337 196 T C 0.264 174.977 174.700 0.022 0.000 1.139 196 T CA -0.766 61.393 62.100 0.097 0.000 0.992 196 T CB 0.239 69.227 68.868 0.199 0.000 1.043 196 T HN 0.393 nan 8.240 nan 0.000 0.498 197 M N 2.688 122.292 119.600 0.005 0.000 2.247 197 M HA 0.408 4.888 4.480 0.000 0.000 0.318 197 M C 1.427 177.688 176.300 -0.065 0.000 1.054 197 M CA 1.176 56.458 55.300 -0.031 0.000 1.117 197 M CB -1.035 31.554 32.600 -0.019 0.000 1.515 197 M HN 1.224 nan 8.290 nan 0.000 0.442 198 G N 2.631 111.388 108.800 -0.073 0.000 2.466 198 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 198 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 198 G C 0.114 174.942 174.900 -0.120 0.000 1.237 198 G CA 0.078 45.118 45.100 -0.099 0.000 0.954 198 G HN 0.947 nan 8.290 nan 0.000 0.580 199 R N -0.163 120.233 120.500 -0.173 0.000 2.543 199 R HA 0.429 4.769 4.340 0.000 0.000 0.323 199 R C 0.488 176.655 176.300 -0.222 0.000 1.002 199 R CA -0.308 55.656 56.100 -0.228 0.000 1.106 199 R CB 0.475 30.551 30.300 -0.373 0.000 1.280 199 R HN 0.359 nan 8.270 nan 0.000 0.549 200 K N 1.047 121.349 120.400 -0.163 0.000 2.144 200 K HA 0.553 4.873 4.320 0.000 0.000 0.270 200 K C -0.042 176.584 176.600 0.044 0.000 1.005 200 K CA 0.186 56.417 56.287 -0.093 0.000 0.932 200 K CB 1.674 34.043 32.500 -0.218 0.000 1.021 200 K HN 0.314 nan 8.250 nan 0.000 0.462 201 G N -0.314 108.574 108.800 0.147 0.000 2.399 201 G HA2 0.472 4.432 3.960 0.000 0.000 0.256 201 G HA3 0.472 4.432 3.960 0.000 0.000 0.256 201 G C -0.961 173.986 174.900 0.079 0.000 1.236 201 G CA -0.180 45.011 45.100 0.152 0.000 0.914 201 G HN 0.893 nan 8.290 nan 0.000 0.482 202 G N -1.913 106.902 108.800 0.025 0.000 2.317 202 G HA2 0.499 4.459 3.960 0.000 0.000 0.445 202 G HA3 0.499 4.459 3.960 0.000 0.000 0.445 202 G C 0.862 175.740 174.900 -0.037 0.000 1.486 202 G CA 0.700 45.798 45.100 -0.003 0.000 0.991 202 G HN 2.030 nan 8.290 nan 0.000 0.660 203 S N -0.518 115.159 115.700 -0.038 0.000 2.399 203 S HA -0.125 4.346 4.470 0.000 0.000 0.231 203 S C 2.192 176.739 174.600 -0.088 0.000 1.022 203 S CA 2.496 60.662 58.200 -0.057 0.000 0.983 203 S CB -0.394 62.778 63.200 -0.046 0.000 0.803 203 S HN 0.935 nan 8.310 nan 0.000 0.480 204 T N 2.449 116.949 114.554 -0.089 0.000 2.746 204 T HA 0.027 4.378 4.350 0.000 0.000 0.267 204 T C 1.578 176.181 174.700 -0.162 0.000 1.039 204 T CA 1.513 63.542 62.100 -0.118 0.000 1.142 204 T CB -0.476 68.326 68.868 -0.109 0.000 0.866 204 T HN 0.340 nan 8.240 nan 0.000 0.444 205 I N 1.552 122.017 120.570 -0.175 0.000 2.252 205 I HA -0.052 4.119 4.170 0.000 0.000 0.245 205 I C 2.629 178.645 176.117 -0.169 0.000 1.102 205 I CA 0.850 62.015 61.300 -0.226 0.000 1.385 205 I CB -0.983 36.878 38.000 -0.231 0.000 1.064 205 I HN 0.144 nan 8.210 nan 0.000 0.414 206 A N 0.328 123.073 122.820 -0.125 0.000 1.841 206 A HA -0.198 4.122 4.320 0.000 0.000 0.216 206 A C 2.497 179.987 177.584 -0.157 0.000 1.199 206 A CA 2.403 54.375 52.037 -0.108 0.000 0.621 206 A CB -1.330 17.622 19.000 -0.081 0.000 0.835 206 A HN 0.213 nan 8.150 nan 0.000 0.445 207 V N -0.009 119.783 119.914 -0.203 0.000 2.324 207 V HA -0.331 3.789 4.120 0.000 0.000 0.250 207 V C 3.069 178.909 176.094 -0.423 0.000 1.060 207 V CA 2.260 64.346 62.300 -0.357 0.000 1.042 207 V CB -1.377 30.229 31.823 -0.361 0.000 0.650 207 V HN 0.674 nan 8.190 nan 0.000 0.450 208 A N -0.175 122.489 122.820 -0.259 0.000 1.883 208 A HA -0.215 4.105 4.320 0.000 0.000 0.217 208 A C 2.168 179.671 177.584 -0.134 0.000 1.186 208 A CA 2.213 54.153 52.037 -0.161 0.000 0.624 208 A CB -0.559 18.344 19.000 -0.163 0.000 0.822 208 A HN 0.538 nan 8.150 nan 0.000 0.444 209 I N -0.560 119.922 120.570 -0.146 0.000 2.179 209 I HA -0.253 3.918 4.170 0.000 0.000 0.242 209 I C 2.468 178.544 176.117 -0.069 0.000 1.088 209 I CA 1.086 62.321 61.300 -0.108 0.000 1.357 209 I CB -0.443 37.504 38.000 -0.088 0.000 1.051 209 I HN 0.305 nan 8.210 nan 0.000 0.409 210 L N -0.002 121.167 121.223 -0.089 0.000 1.989 210 L HA -0.282 4.058 4.340 0.000 0.000 0.211 210 L C 2.661 179.560 176.870 0.048 0.000 1.071 210 L CA 1.825 56.641 54.840 -0.040 0.000 0.749 210 L CB -0.990 41.020 42.059 -0.081 0.000 0.890 210 L HN 0.323 nan 8.230 nan 0.000 0.431 211 H N -0.847 118.209 119.070 -0.024 0.000 2.289 211 H HA -0.226 4.330 4.556 0.000 0.000 0.296 211 H C 2.306 177.622 175.328 -0.021 0.000 1.091 211 H CA 0.903 56.940 56.048 -0.017 0.000 1.274 211 H CB -0.036 29.718 29.762 -0.012 0.000 1.364 211 H HN 0.447 nan 8.280 nan 0.000 0.490 212 A N 1.101 123.975 122.820 0.090 0.000 1.917 212 A HA -0.190 4.130 4.320 0.000 0.000 0.219 212 A C 2.459 180.048 177.584 0.008 0.000 1.182 212 A CA 1.463 53.500 52.037 0.001 0.000 0.633 212 A CB -0.862 18.088 19.000 -0.084 0.000 0.819 212 A HN 0.298 nan 8.150 nan 0.000 0.448 213 L N -1.016 120.218 121.223 0.019 0.000 1.994 213 L HA -0.203 4.137 4.340 0.000 0.000 0.208 213 L C 2.669 179.578 176.870 0.064 0.000 1.071 213 L CA 1.427 56.285 54.840 0.031 0.000 0.745 213 L CB -0.577 41.501 42.059 0.031 0.000 0.892 213 L HN 0.396 nan 8.230 nan 0.000 0.431 214 L N -0.681 120.595 121.223 0.088 0.000 2.043 214 L HA -0.288 4.052 4.340 0.000 0.000 0.212 214 L C 2.562 179.479 176.870 0.078 0.000 1.075 214 L CA 1.064 55.969 54.840 0.108 0.000 0.752 214 L CB -0.517 41.596 42.059 0.090 0.000 0.891 214 L HN 0.276 nan 8.230 nan 0.000 0.432 215 L N -0.426 120.826 121.223 0.049 0.000 2.046 215 L HA -0.215 4.126 4.340 0.000 0.000 0.208 215 L C 2.305 179.198 176.870 0.039 0.000 1.077 215 L CA 1.708 56.566 54.840 0.030 0.000 0.747 215 L CB -0.451 41.620 42.059 0.020 0.000 0.896 215 L HN 0.106 nan 8.230 nan 0.000 0.432 216 L N -1.101 120.145 121.223 0.037 0.000 2.012 216 L HA -0.244 4.096 4.340 0.000 0.000 0.210 216 L C 2.733 179.637 176.870 0.057 0.000 1.073 216 L CA 1.677 56.539 54.840 0.036 0.000 0.748 216 L CB -0.859 41.215 42.059 0.024 0.000 0.891 216 L HN 0.394 nan 8.230 nan 0.000 0.431 217 S N -0.425 115.326 115.700 0.086 0.000 2.387 217 S HA -0.231 4.239 4.470 0.000 0.000 0.230 217 S C 2.101 176.794 174.600 0.155 0.000 1.035 217 S CA 1.693 59.971 58.200 0.130 0.000 1.014 217 S CB -0.280 63.059 63.200 0.232 0.000 0.836 217 S HN 0.573 nan 8.310 nan 0.000 0.466 218 S N -0.041 115.731 115.700 0.120 0.000 2.603 218 S HA 0.145 4.615 4.470 0.000 0.000 0.229 218 S C 1.260 175.895 174.600 0.059 0.000 0.972 218 S CA 0.399 58.650 58.200 0.084 0.000 0.935 218 S CB -0.160 63.059 63.200 0.031 0.000 0.769 218 S HN 0.577 nan 8.310 nan 0.000 0.536 219 K N 1.062 121.494 120.400 0.055 0.000 2.832 219 K HA 0.486 4.806 4.320 0.000 0.000 0.211 219 K C 0.274 176.898 176.600 0.040 0.000 1.112 219 K CA -0.043 56.268 56.287 0.041 0.000 1.108 219 K CB 0.448 32.969 32.500 0.035 0.000 0.899 219 K HN 0.437 nan 8.250 nan 0.000 0.464 220 R N 0.000 120.529 120.500 0.048 0.000 2.786 220 R HA 0.000 4.340 4.340 0.000 0.000 0.208 220 R CA 0.000 56.123 56.100 0.038 0.000 0.921 220 R CB 0.000 30.317 30.300 0.029 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535