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 2xzn_1_3 DATA FIRST_RESID 2 DATA SEQUENCE ALAKFHKKQS LTKIEEQVGS ALVELQNTHP DLKTSLESII LTQVKEFQIN DATA SEQUENCE KTNKKAKSAV LIYVHFQSYR VLLSAARKLI IELEKKLKQI VFFTAQRKIE DATA SEQUENCE SKWVKEHKSQ QRPRSRCLTY VYDALLDDLL LPSTLIGKRI RARLDGTSFY DATA SEQUENCE RIQLDQNDRD FLEEKLDAIT HIYKTVTTRE VTFEFKEDKT FHTFKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 L N 1.257 122.479 121.223 -0.003 0.000 2.478 3 L HA 0.001 4.341 4.340 0.000 0.000 0.223 3 L C 2.611 179.537 176.870 0.094 0.000 1.140 3 L CA 1.186 56.018 54.840 -0.013 0.000 0.842 3 L CB -0.539 41.499 42.059 -0.035 0.000 0.953 3 L HN 0.961 nan 8.230 nan 0.000 0.452 4 A N 0.710 123.587 122.820 0.095 0.000 1.834 4 A HA -0.188 4.132 4.320 0.000 0.000 0.216 4 A C 1.648 179.333 177.584 0.169 0.000 1.203 4 A CA 1.241 53.342 52.037 0.107 0.000 0.621 4 A CB -0.346 18.703 19.000 0.083 0.000 0.841 4 A HN 0.264 nan 8.150 nan 0.000 0.446 5 K N -0.542 119.985 120.400 0.211 0.000 3.245 5 K HA 0.275 4.595 4.320 0.000 0.000 0.285 5 K C -1.448 175.348 176.600 0.326 0.000 1.156 5 K CA 0.152 56.577 56.287 0.229 0.000 1.162 5 K CB -0.565 32.051 32.500 0.194 0.000 1.365 5 K HN 0.361 nan 8.250 nan 0.000 0.316 6 F N -2.033 117.963 119.950 0.077 0.000 2.686 6 F HA 0.119 4.646 4.527 0.000 0.000 0.311 6 F C 0.912 176.775 175.800 0.106 0.000 1.128 6 F CA -0.982 57.071 58.000 0.087 0.000 0.946 6 F CB 1.446 40.476 39.000 0.050 0.000 1.336 6 F HN 0.051 nan 8.300 nan 0.000 0.457 7 H N 0.574 119.727 119.070 0.138 0.000 2.506 7 H HA 0.131 4.687 4.556 0.000 0.000 0.289 7 H C 1.691 177.071 175.328 0.087 0.000 1.009 7 H CA 1.648 57.736 56.048 0.067 0.000 1.303 7 H CB 0.462 30.197 29.762 -0.046 0.000 1.453 7 H HN 0.536 nan 8.280 nan 0.000 0.526 8 K N 0.769 121.269 120.400 0.166 0.000 2.103 8 K HA -0.056 4.264 4.320 0.000 0.000 0.204 8 K C 0.577 177.194 176.600 0.029 0.000 1.052 8 K CA 1.272 57.608 56.287 0.082 0.000 0.945 8 K CB 0.152 32.733 32.500 0.135 0.000 0.722 8 K HN 0.094 nan 8.250 nan 0.000 0.443 9 K N -0.271 120.178 120.400 0.082 0.000 3.363 9 K HA -0.239 4.081 4.320 0.000 0.000 0.313 9 K C 1.018 177.608 176.600 -0.018 0.000 1.259 9 K CA 1.317 57.622 56.287 0.029 0.000 0.942 9 K CB -0.940 31.561 32.500 0.002 0.000 1.229 9 K HN 0.317 nan 8.250 nan 0.000 0.440 10 Q N 0.560 120.351 119.800 -0.016 0.000 1.447 10 Q HA 0.035 4.375 4.340 0.000 0.000 0.583 10 Q C 1.057 177.019 176.000 -0.063 0.000 0.915 10 Q CA 1.646 57.431 55.803 -0.031 0.000 0.902 10 Q CB -0.115 28.613 28.738 -0.015 0.000 0.981 10 Q HN 0.445 nan 8.270 nan 0.000 0.359 11 S N -0.517 115.138 115.700 -0.074 0.000 2.542 11 S HA 0.724 5.194 4.470 0.000 0.000 0.293 11 S C -0.200 174.306 174.600 -0.157 0.000 1.089 11 S CA -0.899 57.238 58.200 -0.105 0.000 0.961 11 S CB 1.355 64.512 63.200 -0.071 0.000 1.062 11 S HN 0.240 nan 8.310 nan 0.000 0.483 12 L N 1.071 122.167 121.223 -0.212 0.000 2.376 12 L HA 0.638 4.978 4.340 0.000 0.000 0.267 12 L C 0.333 177.109 176.870 -0.156 0.000 1.035 12 L CA -0.906 53.770 54.840 -0.273 0.000 0.800 12 L CB 1.521 43.332 42.059 -0.414 0.000 1.290 12 L HN 0.638 nan 8.230 nan 0.000 0.462 13 T N -1.012 113.464 114.554 -0.131 0.000 2.943 13 T HA 0.211 4.561 4.350 0.000 0.000 0.284 13 T C 0.885 175.537 174.700 -0.081 0.000 1.015 13 T CA -0.726 61.323 62.100 -0.086 0.000 1.042 13 T CB 1.770 70.597 68.868 -0.069 0.000 1.055 13 T HN 0.468 nan 8.240 nan 0.000 0.500 14 K N 0.827 121.190 120.400 -0.063 0.000 2.127 14 K HA -0.210 4.110 4.320 0.000 0.000 0.212 14 K C 1.789 178.361 176.600 -0.047 0.000 1.050 14 K CA 1.640 57.896 56.287 -0.052 0.000 0.929 14 K CB -0.435 32.040 32.500 -0.042 0.000 0.715 14 K HN 0.420 nan 8.250 nan 0.000 0.457 15 I N 1.404 121.945 120.570 -0.049 0.000 2.163 15 I HA -0.220 3.950 4.170 0.000 0.000 0.240 15 I C 2.168 178.272 176.117 -0.022 0.000 1.081 15 I CA 1.514 62.790 61.300 -0.040 0.000 1.353 15 I CB -0.423 37.543 38.000 -0.056 0.000 1.054 15 I HN 0.127 nan 8.210 nan 0.000 0.407 16 E N 0.675 120.861 120.200 -0.024 0.000 2.118 16 E HA -0.261 4.089 4.350 0.000 0.000 0.195 16 E C 2.080 178.648 176.600 -0.053 0.000 0.992 16 E CA 1.486 57.899 56.400 0.020 0.000 0.804 16 E CB -0.281 29.391 29.700 -0.046 0.000 0.741 16 E HN 0.605 nan 8.360 nan 0.000 0.458 17 E N 1.161 121.299 120.200 -0.104 0.000 2.031 17 E HA -0.223 4.127 4.350 0.000 0.000 0.193 17 E C 2.234 178.816 176.600 -0.030 0.000 0.994 17 E CA 1.082 57.421 56.400 -0.101 0.000 0.800 17 E CB -0.162 29.484 29.700 -0.090 0.000 0.752 17 E HN 0.293 nan 8.360 nan 0.000 0.447 18 Q N 0.579 120.370 119.800 -0.015 0.000 2.112 18 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 18 Q C 2.440 178.459 176.000 0.032 0.000 0.987 18 Q CA 1.683 57.490 55.803 0.005 0.000 0.858 18 Q CB -0.257 28.481 28.738 0.000 0.000 0.905 18 Q HN 0.151 nan 8.270 nan 0.000 0.420 19 V N 0.661 120.605 119.914 0.049 0.000 2.332 19 V HA -0.235 3.885 4.120 0.000 0.000 0.248 19 V C 2.222 178.394 176.094 0.131 0.000 1.055 19 V CA 1.966 64.316 62.300 0.083 0.000 1.038 19 V CB -1.316 30.568 31.823 0.102 0.000 0.651 19 V HN 0.552 nan 8.190 nan 0.000 0.450 20 G N 0.510 109.406 108.800 0.160 0.000 2.453 20 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 20 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 20 G C 1.888 176.853 174.900 0.108 0.000 1.201 20 G CA 1.435 46.645 45.100 0.183 0.000 0.784 20 G HN 0.643 nan 8.290 nan 0.000 0.545 21 S N 1.314 117.051 115.700 0.061 0.000 2.383 21 S HA 0.144 4.614 4.470 0.000 0.000 0.227 21 S C 2.610 177.243 174.600 0.055 0.000 1.026 21 S CA 1.493 59.721 58.200 0.046 0.000 0.981 21 S CB -0.499 62.715 63.200 0.023 0.000 0.818 21 S HN 0.630 nan 8.310 nan 0.000 0.472 22 A N 2.170 125.027 122.820 0.061 0.000 1.908 22 A HA 0.057 4.377 4.320 0.000 0.000 0.218 22 A C 2.333 179.969 177.584 0.087 0.000 1.181 22 A CA 1.580 53.658 52.037 0.068 0.000 0.627 22 A CB -0.887 18.152 19.000 0.066 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 L N -0.601 120.682 121.223 0.100 0.000 2.005 23 L HA -0.143 4.197 4.340 0.000 0.000 0.207 23 L C 2.531 179.458 176.870 0.095 0.000 1.072 23 L CA 1.173 56.080 54.840 0.112 0.000 0.744 23 L CB -0.593 41.541 42.059 0.125 0.000 0.895 23 L HN 0.252 nan 8.230 nan 0.000 0.433 24 V N -0.260 119.705 119.914 0.084 0.000 2.453 24 V HA -0.305 3.815 4.120 0.000 0.000 0.252 24 V C 2.357 178.480 176.094 0.049 0.000 1.068 24 V CA 1.728 64.067 62.300 0.065 0.000 1.070 24 V CB -0.624 31.233 31.823 0.057 0.000 0.664 24 V HN 0.457 nan 8.190 nan 0.000 0.461 25 E N 0.133 120.362 120.200 0.049 0.000 2.023 25 E HA -0.212 4.138 4.350 0.000 0.000 0.196 25 E C 2.237 178.849 176.600 0.021 0.000 1.003 25 E CA 1.545 57.962 56.400 0.029 0.000 0.809 25 E CB -0.242 29.481 29.700 0.038 0.000 0.755 25 E HN 0.524 nan 8.360 nan 0.000 0.449 26 L N 0.868 122.140 121.223 0.082 0.000 2.127 26 L HA -0.238 4.102 4.340 0.000 0.000 0.211 26 L C 2.605 179.551 176.870 0.127 0.000 1.089 26 L CA 1.301 56.243 54.840 0.170 0.000 0.757 26 L CB -0.493 41.708 42.059 0.236 0.000 0.899 26 L HN 0.248 nan 8.230 nan 0.000 0.434 27 Q N -1.338 118.509 119.800 0.077 0.000 2.432 27 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 27 Q C 1.422 177.433 176.000 0.019 0.000 0.945 27 Q CA 0.749 56.586 55.803 0.058 0.000 0.924 27 Q CB -0.084 28.687 28.738 0.055 0.000 1.016 27 Q HN 0.455 nan 8.270 nan 0.000 0.503 28 N N 0.291 118.985 118.700 -0.010 0.000 2.439 28 N HA 0.011 4.751 4.740 0.000 0.000 0.176 28 N C 1.347 176.804 175.510 -0.088 0.000 1.029 28 N CA 1.416 54.446 53.050 -0.033 0.000 0.886 28 N CB 0.208 38.679 38.487 -0.026 0.000 1.057 28 N HN 0.213 nan 8.380 nan 0.000 0.437 29 T N 0.878 115.325 114.554 -0.178 0.000 2.770 29 T HA -0.004 4.346 4.350 0.000 0.000 0.258 29 T C 0.423 174.851 174.700 -0.454 0.000 1.039 29 T CA 0.932 62.807 62.100 -0.376 0.000 1.143 29 T CB -0.140 68.355 68.868 -0.622 0.000 0.866 29 T HN 0.242 nan 8.240 nan 0.000 0.428 30 H N 1.189 120.265 119.070 0.010 0.000 2.476 30 H HA 0.230 4.786 4.556 0.000 0.000 0.328 30 H C -1.707 173.624 175.328 0.005 0.000 1.073 30 H CA -2.445 53.606 56.048 0.006 0.000 1.229 30 H CB 1.501 31.266 29.762 0.004 0.000 1.432 30 H HN 0.131 nan 8.280 nan 0.000 0.477 31 P HA -0.131 nan 4.420 nan 0.000 0.221 31 P C 0.798 178.127 177.300 0.048 0.000 1.150 31 P CA 0.926 64.056 63.100 0.049 0.000 0.800 31 P CB 0.513 32.233 31.700 0.033 0.000 0.787 32 D N 0.824 121.259 120.400 0.058 0.000 2.123 32 D HA -0.107 4.533 4.640 0.000 0.000 0.200 32 D C 1.993 178.308 176.300 0.025 0.000 0.976 32 D CA 0.840 54.858 54.000 0.030 0.000 0.831 32 D CB -0.993 39.815 40.800 0.014 0.000 0.974 32 D HN 0.252 nan 8.370 nan 0.000 0.469 33 L N 0.156 121.409 121.223 0.049 0.000 2.599 33 L HA 0.066 4.406 4.340 0.000 0.000 0.230 33 L C 2.559 179.456 176.870 0.045 0.000 1.141 33 L CA -0.001 54.863 54.840 0.040 0.000 0.877 33 L CB -0.273 41.823 42.059 0.062 0.000 1.009 33 L HN -0.012 nan 8.230 nan 0.000 0.447 34 K N 0.922 121.349 120.400 0.046 0.000 1.978 34 K HA -0.216 4.104 4.320 0.000 0.000 0.214 34 K C 2.200 178.816 176.600 0.028 0.000 1.049 34 K CA 2.366 58.676 56.287 0.037 0.000 0.939 34 K CB -0.227 32.291 32.500 0.030 0.000 0.721 34 K HN 0.378 nan 8.250 nan 0.000 0.441 35 T N -0.765 113.800 114.554 0.019 0.000 2.624 35 T HA -0.168 4.182 4.350 0.000 0.000 0.268 35 T C 2.191 176.896 174.700 0.009 0.000 1.041 35 T CA 2.211 64.318 62.100 0.011 0.000 1.159 35 T CB -0.657 68.213 68.868 0.003 0.000 0.863 35 T HN 0.183 nan 8.240 nan 0.000 0.434 36 S N 1.741 117.443 115.700 0.003 0.000 2.355 36 S HA 0.163 4.633 4.470 0.000 0.000 0.222 36 S C 2.052 176.661 174.600 0.014 0.000 1.031 36 S CA 1.037 59.234 58.200 -0.004 0.000 0.993 36 S CB -0.581 62.605 63.200 -0.025 0.000 0.859 36 S HN 0.374 nan 8.310 nan 0.000 0.453 37 L N 1.565 122.806 121.223 0.030 0.000 2.275 37 L HA -0.058 4.282 4.340 0.000 0.000 0.215 37 L C 2.563 179.465 176.870 0.053 0.000 1.119 37 L CA 0.785 55.656 54.840 0.052 0.000 0.790 37 L CB -0.386 41.713 42.059 0.066 0.000 0.919 37 L HN 0.232 nan 8.230 nan 0.000 0.443 38 E N -0.506 119.719 120.200 0.042 0.000 2.070 38 E HA -0.261 4.089 4.350 0.000 0.000 0.197 38 E C 2.303 178.931 176.600 0.047 0.000 1.004 38 E CA 1.733 58.158 56.400 0.042 0.000 0.805 38 E CB -0.299 29.420 29.700 0.032 0.000 0.744 38 E HN 0.367 nan 8.360 nan 0.000 0.451 39 S N 0.336 116.059 115.700 0.038 0.000 2.345 39 S HA -0.089 4.381 4.470 0.000 0.000 0.220 39 S C 1.225 175.857 174.600 0.053 0.000 1.031 39 S CA 0.117 58.340 58.200 0.039 0.000 0.996 39 S CB -0.281 62.931 63.200 0.019 0.000 0.882 39 S HN 0.120 nan 8.310 nan 0.000 0.445 40 I N 2.484 123.088 120.570 0.055 0.000 2.906 40 I HA -0.036 4.134 4.170 0.000 0.000 0.301 40 I C -0.305 175.863 176.117 0.085 0.000 1.221 40 I CA 0.581 61.926 61.300 0.075 0.000 1.435 40 I CB -0.059 37.996 38.000 0.092 0.000 1.345 40 I HN 0.303 nan 8.210 nan 0.000 0.558 41 I N 6.322 126.947 120.570 0.093 0.000 2.846 41 I HA 0.455 4.625 4.170 0.000 0.000 0.307 41 I C -0.485 175.640 176.117 0.013 0.000 1.053 41 I CA -0.877 60.471 61.300 0.081 0.000 1.050 41 I CB 2.008 40.100 38.000 0.153 0.000 1.239 41 I HN 0.288 nan 8.210 nan 0.000 0.439 42 L N 1.822 122.944 121.223 -0.168 0.000 2.319 42 L HA 0.495 4.835 4.340 0.000 0.000 0.267 42 L C 0.540 177.191 176.870 -0.364 0.000 1.011 42 L CA -0.150 54.451 54.840 -0.397 0.000 0.818 42 L CB 1.935 43.410 42.059 -0.973 0.000 1.316 42 L HN 0.734 nan 8.230 nan 0.000 0.432 43 T N -0.222 114.204 114.554 -0.213 0.000 3.087 43 T HA 0.113 4.463 4.350 0.000 0.000 0.237 43 T C 0.258 174.963 174.700 0.008 0.000 0.990 43 T CA 0.247 62.327 62.100 -0.034 0.000 1.160 43 T CB 0.974 69.918 68.868 0.127 0.000 0.923 43 T HN 0.568 nan 8.240 nan 0.000 0.442 44 Q N -0.013 119.785 119.800 -0.002 0.000 2.702 44 Q HA 0.511 4.851 4.340 0.000 0.000 0.289 44 Q C -2.546 173.353 176.000 -0.168 0.000 0.923 44 Q CA -0.536 55.292 55.803 0.041 0.000 0.787 44 Q CB 1.688 30.482 28.738 0.093 0.000 1.476 44 Q HN 0.137 nan 8.270 nan 0.000 0.402 45 V N 1.751 121.581 119.914 -0.140 0.000 2.709 45 V HA 0.601 4.721 4.120 0.000 0.000 0.308 45 V C -1.048 174.877 176.094 -0.282 0.000 1.062 45 V CA -0.769 61.389 62.300 -0.237 0.000 0.901 45 V CB 2.112 33.901 31.823 -0.056 0.000 1.003 45 V HN 0.663 nan 8.190 nan 0.000 0.425 46 K N 2.388 122.578 120.400 -0.350 0.000 2.378 46 K HA 0.584 4.904 4.320 0.000 0.000 0.252 46 K C -0.888 175.445 176.600 -0.444 0.000 0.931 46 K CA -0.647 55.390 56.287 -0.417 0.000 0.794 46 K CB 2.878 35.089 32.500 -0.483 0.000 1.181 46 K HN 0.791 nan 8.250 nan 0.000 0.425 47 E N 2.579 122.476 120.200 -0.505 0.000 2.204 47 E HA 0.436 4.786 4.350 0.000 0.000 0.276 47 E C -1.387 174.881 176.600 -0.554 0.000 0.974 47 E CA -0.608 55.590 56.400 -0.337 0.000 0.815 47 E CB 0.767 30.365 29.700 -0.171 0.000 1.119 47 E HN 0.278 nan 8.360 nan 0.000 0.393 48 F N 1.733 121.712 119.950 0.049 0.000 2.565 48 F HA 0.295 4.822 4.527 0.000 0.000 0.313 48 F C -0.353 175.518 175.800 0.117 0.000 1.091 48 F CA -1.095 56.969 58.000 0.106 0.000 0.915 48 F CB 1.908 40.994 39.000 0.142 0.000 1.208 48 F HN 0.237 nan 8.300 nan 0.000 0.453 49 Q N 3.525 123.509 119.800 0.308 0.000 2.278 49 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 49 Q C -0.393 175.652 176.000 0.075 0.000 0.928 49 Q CA -0.213 55.682 55.803 0.153 0.000 0.932 49 Q CB 2.074 30.863 28.738 0.085 0.000 1.221 49 Q HN 0.643 nan 8.270 nan 0.000 0.434 50 I N 2.553 123.136 120.570 0.022 0.000 2.256 50 I HA 0.090 4.260 4.170 0.000 0.000 0.294 50 I C 0.484 176.529 176.117 -0.119 0.000 1.127 50 I CA -0.429 60.813 61.300 -0.098 0.000 1.247 50 I CB 0.106 38.103 38.000 -0.005 0.000 1.460 50 I HN 0.307 nan 8.210 nan 0.000 0.511 51 N N 6.225 124.809 118.700 -0.192 0.000 2.408 51 N HA 0.137 4.877 4.740 0.000 0.000 0.257 51 N C -0.510 174.940 175.510 -0.100 0.000 1.064 51 N CA -0.157 52.826 53.050 -0.112 0.000 0.952 51 N CB 1.043 39.474 38.487 -0.094 0.000 1.093 51 N HN 0.346 nan 8.380 nan 0.000 0.490 52 K N 1.483 121.847 120.400 -0.060 0.000 2.185 52 K HA 0.417 4.737 4.320 0.000 0.000 0.240 52 K C 0.872 177.454 176.600 -0.029 0.000 0.983 52 K CA -0.379 55.882 56.287 -0.043 0.000 0.873 52 K CB 0.487 32.968 32.500 -0.031 0.000 1.118 52 K HN 0.343 nan 8.250 nan 0.000 0.441 53 T N 1.019 115.560 114.554 -0.021 0.000 2.977 53 T HA -0.063 4.287 4.350 0.000 0.000 0.271 53 T C 0.660 175.352 174.700 -0.012 0.000 1.105 53 T CA 1.028 63.119 62.100 -0.015 0.000 1.116 53 T CB -0.321 68.541 68.868 -0.010 0.000 0.878 53 T HN 0.478 nan 8.240 nan 0.000 0.509 54 N N 1.643 120.335 118.700 -0.013 0.000 2.627 54 N HA -0.013 4.727 4.740 0.000 0.000 0.196 54 N C 0.502 176.006 175.510 -0.010 0.000 1.268 54 N CA 0.351 53.395 53.050 -0.011 0.000 0.904 54 N CB -0.165 38.316 38.487 -0.011 0.000 1.016 54 N HN 0.499 nan 8.380 nan 0.000 0.448 55 K N 0.028 120.422 120.400 -0.011 0.000 3.048 55 K HA -0.228 4.092 4.320 0.000 0.000 0.274 55 K C -0.159 176.435 176.600 -0.010 0.000 1.098 55 K CA 0.919 57.201 56.287 -0.010 0.000 0.807 55 K CB -1.150 31.346 32.500 -0.007 0.000 1.217 55 K HN 0.537 nan 8.250 nan 0.000 0.477 56 K N -0.103 120.290 120.400 -0.012 0.000 2.156 56 K HA 0.578 4.898 4.320 0.000 0.000 0.271 56 K C -0.432 176.161 176.600 -0.013 0.000 0.995 56 K CA -0.304 55.976 56.287 -0.011 0.000 0.890 56 K CB 1.841 34.335 32.500 -0.011 0.000 1.073 56 K HN 0.071 nan 8.250 nan 0.000 0.454 57 A N 4.004 126.819 122.820 -0.009 0.000 2.280 57 A HA 0.244 4.564 4.320 0.000 0.000 0.320 57 A C -0.716 176.865 177.584 -0.004 0.000 1.366 57 A CA -0.679 51.354 52.037 -0.007 0.000 0.938 57 A CB 0.133 19.131 19.000 -0.004 0.000 1.157 57 A HN 0.811 nan 8.150 nan 0.000 0.536 58 K N 2.523 122.920 120.400 -0.004 0.000 2.521 58 K HA 0.402 4.722 4.320 0.000 0.000 0.248 58 K C -0.170 176.438 176.600 0.013 0.000 0.978 58 K CA -0.129 56.157 56.287 -0.000 0.000 0.947 58 K CB 0.866 33.363 32.500 -0.005 0.000 1.165 58 K HN 0.753 nan 8.250 nan 0.000 0.445 59 S N 1.990 117.701 115.700 0.017 0.000 2.651 59 S HA 0.898 5.368 4.470 0.000 0.000 0.291 59 S C -0.476 174.138 174.600 0.023 0.000 1.141 59 S CA -0.699 57.525 58.200 0.039 0.000 1.027 59 S CB 1.945 65.165 63.200 0.035 0.000 1.043 59 S HN 0.555 nan 8.310 nan 0.000 0.530 60 A N 0.907 123.758 122.820 0.051 0.000 2.594 60 A HA 0.804 5.124 4.320 0.000 0.000 0.291 60 A C -1.323 176.293 177.584 0.054 0.000 1.105 60 A CA -0.778 51.255 52.037 -0.007 0.000 0.694 60 A CB 1.474 20.427 19.000 -0.078 0.000 1.291 60 A HN 1.102 nan 8.150 nan 0.000 0.410 61 V N 0.852 120.758 119.914 -0.013 0.000 2.789 61 V HA 0.600 4.720 4.120 0.000 0.000 0.311 61 V C -0.963 175.159 176.094 0.047 0.000 1.073 61 V CA -0.516 61.806 62.300 0.036 0.000 0.921 61 V CB 1.581 33.383 31.823 -0.036 0.000 1.009 61 V HN 1.081 nan 8.190 nan 0.000 0.426 62 L N 6.294 127.624 121.223 0.178 0.000 2.307 62 L HA 0.840 5.180 4.340 0.000 0.000 0.284 62 L C -0.537 176.341 176.870 0.013 0.000 1.023 62 L CA 0.003 54.984 54.840 0.234 0.000 0.810 62 L CB 1.334 43.687 42.059 0.489 0.000 1.231 62 L HN 0.706 nan 8.230 nan 0.000 0.423 63 I N 1.865 122.400 120.570 -0.058 0.000 2.404 63 I HA 0.502 4.672 4.170 0.000 0.000 0.293 63 I C -1.375 174.815 176.117 0.122 0.000 0.992 63 I CA -0.495 60.707 61.300 -0.163 0.000 1.149 63 I CB 1.456 39.205 38.000 -0.419 0.000 1.315 63 I HN 0.474 nan 8.210 nan 0.000 0.446 64 Y N 5.873 126.172 120.300 -0.002 0.000 2.477 64 Y HA 0.457 5.007 4.550 0.000 0.000 0.349 64 Y C 0.183 176.110 175.900 0.044 0.000 0.977 64 Y CA -1.233 56.903 58.100 0.060 0.000 1.214 64 Y CB 0.943 39.443 38.460 0.067 0.000 1.124 64 Y HN 0.362 nan 8.280 nan 0.000 0.521 65 V N 4.772 124.860 119.914 0.290 0.000 2.498 65 V HA 0.040 4.160 4.120 0.000 0.000 0.279 65 V C 0.464 176.711 176.094 0.255 0.000 1.048 65 V CA -0.731 61.712 62.300 0.239 0.000 0.967 65 V CB 0.328 32.335 31.823 0.306 0.000 0.988 65 V HN 0.661 nan 8.190 nan 0.000 0.473 66 H N 3.346 122.469 119.070 0.088 0.000 2.948 66 H HA -0.042 4.514 4.556 0.000 0.000 0.351 66 H C 0.546 175.946 175.328 0.120 0.000 1.079 66 H CA -0.099 55.996 56.048 0.078 0.000 1.407 66 H CB 0.322 30.095 29.762 0.018 0.000 1.373 66 H HN 0.545 nan 8.280 nan 0.000 0.605 67 F N 2.259 122.124 119.950 -0.141 0.000 2.202 67 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 67 F C 2.223 177.810 175.800 -0.356 0.000 1.082 67 F CA 1.452 59.296 58.000 -0.260 0.000 1.313 67 F CB 0.099 38.978 39.000 -0.202 0.000 1.024 67 F HN 0.618 nan 8.300 nan 0.000 0.495 68 Q N -0.549 118.819 119.800 -0.720 0.000 2.112 68 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 68 Q C 2.023 177.916 176.000 -0.178 0.000 0.987 68 Q CA 1.839 57.426 55.803 -0.360 0.000 0.858 68 Q CB -0.793 27.754 28.738 -0.319 0.000 0.905 68 Q HN 0.294 nan 8.270 nan 0.000 0.420 69 S N 0.140 115.759 115.700 -0.134 0.000 2.660 69 S HA 0.028 4.498 4.470 0.000 0.000 0.227 69 S C 1.071 175.644 174.600 -0.045 0.000 0.948 69 S CA -0.361 57.812 58.200 -0.046 0.000 0.948 69 S CB -0.159 63.054 63.200 0.023 0.000 0.779 69 S HN 0.323 nan 8.310 nan 0.000 0.487 70 Y N 3.008 123.135 120.300 -0.288 0.000 2.224 70 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 70 Y C 2.275 178.032 175.900 -0.238 0.000 1.146 70 Y CA 1.343 59.244 58.100 -0.332 0.000 1.182 70 Y CB -0.065 37.956 38.460 -0.731 0.000 0.983 70 Y HN 0.073 nan 8.280 nan 0.000 0.524 71 R N 0.044 120.435 120.500 -0.182 0.000 2.103 71 R HA -0.171 4.169 4.340 0.000 0.000 0.234 71 R C 2.324 178.505 176.300 -0.197 0.000 1.132 71 R CA 1.853 57.841 56.100 -0.185 0.000 0.925 71 R CB -1.321 28.920 30.300 -0.098 0.000 0.842 71 R HN 0.336 nan 8.270 nan 0.000 0.430 72 V N 2.018 121.852 119.914 -0.133 0.000 2.282 72 V HA -0.279 3.841 4.120 0.000 0.000 0.249 72 V C 2.523 178.529 176.094 -0.147 0.000 1.057 72 V CA 1.948 64.183 62.300 -0.109 0.000 1.032 72 V CB -0.890 30.897 31.823 -0.059 0.000 0.645 72 V HN 0.247 nan 8.190 nan 0.000 0.447 73 L N -0.062 121.064 121.223 -0.161 0.000 2.081 73 L HA -0.189 4.151 4.340 0.000 0.000 0.212 73 L C 2.145 178.837 176.870 -0.296 0.000 1.080 73 L CA 1.964 56.690 54.840 -0.189 0.000 0.754 73 L CB -0.603 41.385 42.059 -0.118 0.000 0.893 73 L HN 0.277 nan 8.230 nan 0.000 0.433 74 L N -0.815 120.191 121.223 -0.360 0.000 2.240 74 L HA -0.070 4.270 4.340 0.000 0.000 0.211 74 L C 2.630 179.359 176.870 -0.235 0.000 1.106 74 L CA 0.932 55.569 54.840 -0.339 0.000 0.793 74 L CB -0.795 41.016 42.059 -0.414 0.000 0.927 74 L HN 0.486 nan 8.230 nan 0.000 0.446 75 S N 0.609 116.191 115.700 -0.197 0.000 2.383 75 S HA -0.157 4.313 4.470 0.000 0.000 0.229 75 S C 1.729 176.246 174.600 -0.139 0.000 1.030 75 S CA 1.102 59.216 58.200 -0.143 0.000 1.002 75 S CB -0.215 62.918 63.200 -0.112 0.000 0.829 75 S HN 0.365 nan 8.310 nan 0.000 0.467 76 A N 0.014 122.737 122.820 -0.160 0.000 2.508 76 A HA 0.845 5.165 4.320 0.000 0.000 0.250 76 A C 1.959 179.411 177.584 -0.220 0.000 1.208 76 A CA 0.616 52.558 52.037 -0.158 0.000 0.960 76 A CB -0.570 18.357 19.000 -0.121 0.000 1.099 76 A HN 0.759 nan 8.150 nan 0.000 0.542 77 A N 1.425 124.077 122.820 -0.279 0.000 1.935 77 A HA -0.339 3.981 4.320 0.000 0.000 0.224 77 A C 2.212 179.578 177.584 -0.363 0.000 1.324 77 A CA 2.279 54.085 52.037 -0.386 0.000 0.686 77 A CB -0.683 18.114 19.000 -0.337 0.000 0.837 77 A HN 0.598 nan 8.150 nan 0.000 0.481 78 R N -0.761 119.562 120.500 -0.295 0.000 2.127 78 R HA -0.196 4.144 4.340 0.000 0.000 0.228 78 R C 2.348 178.491 176.300 -0.263 0.000 1.125 78 R CA 2.106 58.019 56.100 -0.312 0.000 0.904 78 R CB -0.482 29.673 30.300 -0.242 0.000 0.831 78 R HN 0.628 nan 8.270 nan 0.000 0.431 79 K N 0.745 121.026 120.400 -0.200 0.000 2.113 79 K HA -0.171 4.149 4.320 0.000 0.000 0.208 79 K C 2.212 178.724 176.600 -0.146 0.000 1.047 79 K CA 1.161 57.350 56.287 -0.162 0.000 0.928 79 K CB -0.290 32.125 32.500 -0.142 0.000 0.716 79 K HN 0.224 nan 8.250 nan 0.000 0.446 80 L N 1.207 122.332 121.223 -0.164 0.000 1.970 80 L HA -0.216 4.124 4.340 0.000 0.000 0.212 80 L C 2.266 179.121 176.870 -0.024 0.000 1.071 80 L CA 1.515 56.291 54.840 -0.106 0.000 0.751 80 L CB -0.219 41.717 42.059 -0.206 0.000 0.889 80 L HN 0.216 nan 8.230 nan 0.000 0.432 81 I N -0.081 120.435 120.570 -0.090 0.000 2.264 81 I HA -0.351 3.819 4.170 0.000 0.000 0.248 81 I C 2.433 178.594 176.117 0.073 0.000 1.111 81 I CA 1.347 62.705 61.300 0.097 0.000 1.382 81 I CB -0.347 37.705 38.000 0.086 0.000 1.060 81 I HN 0.310 nan 8.210 nan 0.000 0.418 82 I N 0.627 121.184 120.570 -0.022 0.000 2.127 82 I HA -0.266 3.904 4.170 0.000 0.000 0.241 82 I C 2.567 178.690 176.117 0.010 0.000 1.075 82 I CA 1.403 62.698 61.300 -0.008 0.000 1.334 82 I CB -0.585 37.378 38.000 -0.061 0.000 1.040 82 I HN 0.216 nan 8.210 nan 0.000 0.405 83 E N 0.968 121.160 120.200 -0.012 0.000 2.106 83 E HA -0.117 4.233 4.350 0.000 0.000 0.192 83 E C 2.371 179.008 176.600 0.062 0.000 0.984 83 E CA 1.029 57.432 56.400 0.005 0.000 0.806 83 E CB -0.339 29.337 29.700 -0.040 0.000 0.750 83 E HN 0.531 nan 8.360 nan 0.000 0.458 84 L N 0.875 122.155 121.223 0.094 0.000 2.141 84 L HA -0.147 4.193 4.340 0.000 0.000 0.209 84 L C 2.256 179.173 176.870 0.080 0.000 1.094 84 L CA 1.067 55.974 54.840 0.112 0.000 0.763 84 L CB -0.234 41.935 42.059 0.183 0.000 0.908 84 L HN 0.123 nan 8.230 nan 0.000 0.437 85 E N -0.082 120.164 120.200 0.077 0.000 2.158 85 E HA -0.158 4.192 4.350 0.000 0.000 0.191 85 E C 2.071 178.695 176.600 0.041 0.000 0.982 85 E CA 0.656 57.088 56.400 0.053 0.000 0.823 85 E CB 0.136 29.876 29.700 0.066 0.000 0.766 85 E HN 0.458 nan 8.360 nan 0.000 0.468 86 K N 1.089 121.515 120.400 0.044 0.000 2.057 86 K HA -0.064 4.256 4.320 0.000 0.000 0.206 86 K C 1.813 178.437 176.600 0.040 0.000 1.050 86 K CA 0.890 57.200 56.287 0.038 0.000 0.935 86 K CB 0.032 32.554 32.500 0.036 0.000 0.715 86 K HN -0.070 nan 8.250 nan 0.000 0.439 87 K N 0.347 120.777 120.400 0.050 0.000 2.487 87 K HA 0.080 4.400 4.320 0.000 0.000 0.192 87 K C 1.090 177.712 176.600 0.037 0.000 1.027 87 K CA 0.406 56.723 56.287 0.050 0.000 1.054 87 K CB 0.375 32.916 32.500 0.069 0.000 0.824 87 K HN 0.096 nan 8.250 nan 0.000 0.510 88 L N -0.457 120.784 121.223 0.030 0.000 3.327 88 L HA 0.116 4.456 4.340 0.000 0.000 0.299 88 L C -0.421 176.454 176.870 0.009 0.000 1.201 88 L CA -0.101 54.749 54.840 0.018 0.000 1.059 88 L CB 0.541 42.609 42.059 0.015 0.000 1.488 88 L HN -0.034 nan 8.230 nan 0.000 0.609 89 K N 1.530 121.937 120.400 0.012 0.000 3.177 89 K HA -0.235 4.085 4.320 0.000 0.000 0.266 89 K C -0.325 176.273 176.600 -0.004 0.000 0.937 89 K CA 0.732 57.023 56.287 0.006 0.000 0.702 89 K CB -1.288 31.215 32.500 0.006 0.000 1.365 89 K HN 0.450 nan 8.250 nan 0.000 0.466 90 Q N -0.428 119.365 119.800 -0.011 0.000 2.482 90 Q HA 0.447 4.787 4.340 0.000 0.000 0.286 90 Q C -0.474 175.490 176.000 -0.061 0.000 1.007 90 Q CA -0.991 54.793 55.803 -0.031 0.000 0.801 90 Q CB 1.885 30.605 28.738 -0.029 0.000 1.455 90 Q HN 0.184 nan 8.270 nan 0.000 0.398 91 I N 1.681 122.183 120.570 -0.113 0.000 2.496 91 I HA 0.176 4.346 4.170 0.000 0.000 0.285 91 I C -0.303 175.597 176.117 -0.361 0.000 1.080 91 I CA -0.422 60.735 61.300 -0.240 0.000 1.404 91 I CB 0.502 38.320 38.000 -0.304 0.000 1.403 91 I HN 0.161 nan 8.210 nan 0.000 0.539 92 V N 6.823 126.537 119.914 -0.334 0.000 2.459 92 V HA 0.469 4.589 4.120 0.000 0.000 0.295 92 V C -0.563 175.471 176.094 -0.100 0.000 1.029 92 V CA -0.585 61.596 62.300 -0.197 0.000 0.874 92 V CB 1.380 33.258 31.823 0.091 0.000 0.985 92 V HN 0.347 nan 8.190 nan 0.000 0.438 93 F N 3.856 123.943 119.950 0.228 0.000 2.547 93 F HA 0.718 5.245 4.527 0.000 0.000 0.316 93 F C -0.594 175.390 175.800 0.307 0.000 1.121 93 F CA -1.617 56.580 58.000 0.328 0.000 0.911 93 F CB 1.773 40.910 39.000 0.227 0.000 1.179 93 F HN 0.268 nan 8.300 nan 0.000 0.443 94 F N 1.175 121.359 119.950 0.390 0.000 2.436 94 F HA 0.702 5.229 4.527 -0.000 0.000 0.340 94 F C 0.505 176.490 175.800 0.307 0.000 1.113 94 F CA -0.713 57.466 58.000 0.299 0.000 1.022 94 F CB 1.915 41.038 39.000 0.205 0.000 1.128 94 F HN 0.294 nan 8.300 nan 0.000 0.466 95 T N 1.193 116.040 114.554 0.488 0.000 2.888 95 T HA 0.820 5.170 4.350 0.000 0.000 0.288 95 T C -0.688 174.206 174.700 0.322 0.000 1.063 95 T CA -0.751 61.571 62.100 0.370 0.000 1.010 95 T CB 1.887 70.901 68.868 0.243 0.000 1.214 95 T HN 0.643 nan 8.240 nan 0.000 0.533 96 A N 0.861 123.771 122.820 0.150 0.000 2.306 96 A HA 0.652 4.972 4.320 0.000 0.000 0.330 96 A C -0.251 177.336 177.584 0.004 0.000 1.146 96 A CA -0.520 51.532 52.037 0.025 0.000 0.827 96 A CB 0.770 19.514 19.000 -0.426 0.000 1.178 96 A HN 0.589 nan 8.150 nan 0.000 0.490 97 Q N 1.842 121.703 119.800 0.102 0.000 2.452 97 Q HA 0.181 4.521 4.340 0.000 0.000 0.230 97 Q C -0.423 175.570 176.000 -0.012 0.000 1.180 97 Q CA 0.282 56.085 55.803 0.001 0.000 0.914 97 Q CB -0.151 28.662 28.738 0.124 0.000 1.408 97 Q HN 0.559 nan 8.270 nan 0.000 0.520 98 R N 2.902 123.339 120.500 -0.105 0.000 2.349 98 R HA 0.345 4.685 4.340 0.000 0.000 0.299 98 R C -0.384 175.839 176.300 -0.129 0.000 1.027 98 R CA -0.549 55.465 56.100 -0.142 0.000 0.958 98 R CB 0.935 31.165 30.300 -0.117 0.000 1.047 98 R HN 0.372 nan 8.270 nan 0.000 0.468 99 K N 3.683 123.994 120.400 -0.148 0.000 2.235 99 K HA 0.356 4.676 4.320 0.000 0.000 0.266 99 K C -0.453 176.075 176.600 -0.120 0.000 0.980 99 K CA -0.490 55.730 56.287 -0.111 0.000 0.849 99 K CB 0.840 33.279 32.500 -0.102 0.000 1.098 99 K HN 0.506 nan 8.250 nan 0.000 0.445 100 I N 3.426 123.932 120.570 -0.106 0.000 2.440 100 I HA 0.182 4.352 4.170 0.000 0.000 0.294 100 I C 0.489 176.546 176.117 -0.099 0.000 0.995 100 I CA -0.718 60.510 61.300 -0.120 0.000 1.306 100 I CB 1.307 39.218 38.000 -0.149 0.000 1.407 100 I HN 0.534 nan 8.210 nan 0.000 0.501 101 E N 3.428 123.564 120.200 -0.106 0.000 2.250 101 E HA 0.306 4.656 4.350 0.000 0.000 0.269 101 E C -0.413 176.131 176.600 -0.093 0.000 1.018 101 E CA -0.386 55.961 56.400 -0.089 0.000 0.873 101 E CB 1.896 31.537 29.700 -0.099 0.000 1.134 101 E HN 0.660 nan 8.360 nan 0.000 0.403 102 S N 0.712 116.368 115.700 -0.072 0.000 2.601 102 S HA 0.254 4.724 4.470 0.000 0.000 0.271 102 S C 0.833 175.346 174.600 -0.146 0.000 1.305 102 S CA -0.532 57.628 58.200 -0.066 0.000 1.022 102 S CB 1.678 64.871 63.200 -0.012 0.000 0.940 102 S HN 0.355 nan 8.310 nan 0.000 0.525 103 K N 0.832 121.109 120.400 -0.206 0.000 2.029 103 K HA 0.050 4.370 4.320 0.000 0.000 0.205 103 K C 1.342 177.558 176.600 -0.639 0.000 1.042 103 K CA 1.039 56.971 56.287 -0.593 0.000 0.949 103 K CB -0.081 31.711 32.500 -1.181 0.000 0.740 103 K HN 0.777 nan 8.250 nan 0.000 0.442 104 W N 0.969 122.254 121.300 -0.026 0.000 3.114 104 W HA 0.104 4.764 4.660 -0.000 0.000 0.279 104 W C 0.910 177.412 176.519 -0.029 0.000 1.277 104 W CA 0.104 57.434 57.345 -0.024 0.000 1.630 104 W CB 0.289 29.737 29.460 -0.021 0.000 1.087 104 W HN -0.228 nan 8.180 nan 0.000 0.637 105 V N 1.194 121.186 119.914 0.129 0.000 3.413 105 V HA 0.004 4.124 4.120 0.000 0.000 0.344 105 V C 0.711 176.802 176.094 -0.005 0.000 1.225 105 V CA 0.242 62.578 62.300 0.061 0.000 1.324 105 V CB -1.618 30.233 31.823 0.048 0.000 1.161 105 V HN -0.073 nan 8.190 nan 0.000 0.432 106 K N 2.063 122.453 120.400 -0.016 0.000 2.414 106 K HA 0.122 4.442 4.320 0.000 0.000 0.272 106 K C 1.091 177.646 176.600 -0.075 0.000 0.993 106 K CA 0.467 56.728 56.287 -0.042 0.000 0.964 106 K CB 0.554 33.032 32.500 -0.037 0.000 0.925 106 K HN 0.673 nan 8.250 nan 0.000 0.487 107 E N 0.618 120.721 120.200 -0.161 0.000 2.555 107 E HA 0.008 4.358 4.350 0.000 0.000 0.209 107 E C -0.288 176.143 176.600 -0.282 0.000 0.847 107 E CA -0.231 56.018 56.400 -0.252 0.000 1.438 107 E CB 0.248 29.736 29.700 -0.354 0.000 1.420 107 E HN 0.498 nan 8.360 nan 0.000 0.755 108 H N 2.404 121.464 119.070 -0.017 0.000 2.908 108 H HA 0.255 4.811 4.556 0.000 0.000 0.269 108 H C 0.169 175.486 175.328 -0.019 0.000 1.303 108 H CA -0.250 55.787 56.048 -0.018 0.000 1.341 108 H CB 1.265 31.014 29.762 -0.022 0.000 1.519 108 H HN -0.001 nan 8.280 nan 0.000 0.505 109 K N 1.382 121.818 120.400 0.060 0.000 2.127 109 K HA -0.181 4.139 4.320 0.000 0.000 0.212 109 K C 1.472 178.092 176.600 0.032 0.000 1.050 109 K CA 1.784 58.090 56.287 0.031 0.000 0.929 109 K CB -0.079 32.432 32.500 0.018 0.000 0.715 109 K HN 0.457 nan 8.250 nan 0.000 0.457 110 S N 0.354 116.080 115.700 0.043 0.000 2.596 110 S HA 0.190 4.660 4.470 0.000 0.000 0.248 110 S C -0.287 174.322 174.600 0.015 0.000 1.162 110 S CA -0.642 57.571 58.200 0.021 0.000 1.185 110 S CB 0.030 63.237 63.200 0.012 0.000 0.833 110 S HN 0.000 nan 8.310 nan 0.000 0.472 111 Q N 1.649 121.467 119.800 0.031 0.000 2.263 111 Q HA 0.318 4.658 4.340 0.000 0.000 0.266 111 Q C -1.302 174.697 176.000 -0.001 0.000 1.002 111 Q CA -0.061 55.747 55.803 0.010 0.000 0.790 111 Q CB 2.234 30.990 28.738 0.029 0.000 1.272 111 Q HN 0.694 nan 8.270 nan 0.000 0.435 112 Q N 2.034 121.816 119.800 -0.031 0.000 2.230 112 Q HA 0.342 4.682 4.340 0.000 0.000 0.253 112 Q C -0.407 175.554 176.000 -0.065 0.000 0.919 112 Q CA -0.533 55.241 55.803 -0.048 0.000 0.908 112 Q CB 1.338 30.044 28.738 -0.054 0.000 1.245 112 Q HN 0.448 nan 8.270 nan 0.000 0.437 113 R N 5.942 126.393 120.500 -0.082 0.000 2.325 113 R HA 0.226 4.566 4.340 0.000 0.000 0.323 113 R C -2.081 174.142 176.300 -0.128 0.000 1.177 113 R CA -1.310 54.729 56.100 -0.103 0.000 1.018 113 R CB 0.256 30.484 30.300 -0.121 0.000 1.070 113 R HN 0.456 nan 8.270 nan 0.000 0.495 114 P HA -0.023 nan 4.420 nan 0.000 0.263 114 P C -0.119 177.063 177.300 -0.197 0.000 1.195 114 P CA -0.020 62.992 63.100 -0.147 0.000 0.762 114 P CB 0.883 32.505 31.700 -0.130 0.000 0.799 115 R N 2.888 123.237 120.500 -0.251 0.000 2.185 115 R HA -0.174 4.166 4.340 0.000 0.000 0.247 115 R C 2.247 178.281 176.300 -0.443 0.000 1.159 115 R CA 2.204 58.058 56.100 -0.410 0.000 0.988 115 R CB -0.570 29.411 30.300 -0.532 0.000 0.871 115 R HN 0.612 nan 8.270 nan 0.000 0.458 116 S N 0.632 116.161 115.700 -0.286 0.000 2.402 116 S HA -0.184 4.286 4.470 0.000 0.000 0.233 116 S C 0.897 175.402 174.600 -0.159 0.000 1.030 116 S CA 1.282 59.367 58.200 -0.192 0.000 1.003 116 S CB -0.260 62.851 63.200 -0.148 0.000 0.813 116 S HN 0.384 nan 8.310 nan 0.000 0.477 117 R N 0.393 120.787 120.500 -0.177 0.000 3.135 117 R HA 0.519 4.859 4.340 0.000 0.000 0.343 117 R C -1.059 175.159 176.300 -0.136 0.000 1.227 117 R CA -0.342 55.667 56.100 -0.152 0.000 1.227 117 R CB -1.177 29.023 30.300 -0.167 0.000 1.436 117 R HN 0.232 nan 8.270 nan 0.000 0.595 118 C N 0.698 119.930 119.300 -0.113 0.000 2.470 118 C HA 0.279 4.739 4.460 0.000 0.000 0.341 118 C C 2.001 176.966 174.990 -0.041 0.000 1.190 118 C CA -0.770 58.193 59.018 -0.091 0.000 1.904 118 C CB 1.440 29.119 27.740 -0.101 0.000 2.354 118 C HN 0.637 nan 8.230 nan 0.000 0.509 119 L N 2.244 123.408 121.223 -0.098 0.000 2.042 119 L HA -0.121 4.219 4.340 0.000 0.000 0.210 119 L C 2.382 179.214 176.870 -0.064 0.000 1.076 119 L CA 2.263 56.992 54.840 -0.186 0.000 0.749 119 L CB -0.924 40.992 42.059 -0.238 0.000 0.893 119 L HN 0.921 nan 8.230 nan 0.000 0.432 120 T N -1.201 113.394 114.554 0.069 0.000 2.622 120 T HA -0.232 4.118 4.350 0.000 0.000 0.266 120 T C 1.704 176.454 174.700 0.083 0.000 1.047 120 T CA 2.180 64.338 62.100 0.097 0.000 1.159 120 T CB -0.511 68.427 68.868 0.116 0.000 0.863 120 T HN 0.349 nan 8.240 nan 0.000 0.422 121 Y N 0.679 120.980 120.300 0.002 0.000 2.293 121 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 121 Y C 2.451 178.365 175.900 0.024 0.000 1.137 121 Y CA -0.064 58.046 58.100 0.016 0.000 1.202 121 Y CB -0.893 37.560 38.460 -0.012 0.000 0.990 121 Y HN 0.028 nan 8.280 nan 0.000 0.537 122 V N -1.421 118.575 119.914 0.136 0.000 2.255 122 V HA -0.267 3.853 4.120 0.000 0.000 0.243 122 V C 1.963 178.157 176.094 0.167 0.000 1.038 122 V CA 1.529 63.875 62.300 0.077 0.000 1.008 122 V CB -0.746 31.055 31.823 -0.038 0.000 0.645 122 V HN 0.257 nan 8.190 nan 0.000 0.449 123 Y N 0.764 121.052 120.300 -0.020 0.000 2.256 123 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 123 Y C 2.497 178.407 175.900 0.016 0.000 1.155 123 Y CA 0.944 58.997 58.100 -0.079 0.000 1.203 123 Y CB -0.710 37.667 38.460 -0.138 0.000 0.980 123 Y HN 0.388 nan 8.280 nan 0.000 0.530 124 D N -0.727 119.798 120.400 0.208 0.000 2.312 124 D HA -0.046 4.594 4.640 0.000 0.000 0.211 124 D C 2.187 178.584 176.300 0.161 0.000 0.964 124 D CA 0.859 54.961 54.000 0.170 0.000 0.877 124 D CB -0.048 40.782 40.800 0.049 0.000 0.924 124 D HN 0.286 nan 8.370 nan 0.000 0.515 125 A N 1.326 124.241 122.820 0.158 0.000 1.845 125 A HA -0.152 4.168 4.320 0.000 0.000 0.215 125 A C 2.372 180.057 177.584 0.167 0.000 1.195 125 A CA 0.903 53.028 52.037 0.147 0.000 0.616 125 A CB -0.887 18.188 19.000 0.126 0.000 0.832 125 A HN 0.205 nan 8.150 nan 0.000 0.443 126 L N -0.701 120.639 121.223 0.195 0.000 2.034 126 L HA -0.293 4.047 4.340 0.000 0.000 0.217 126 L C 2.644 179.621 176.870 0.179 0.000 1.077 126 L CA 1.636 56.603 54.840 0.212 0.000 0.769 126 L CB -0.982 41.229 42.059 0.254 0.000 0.890 126 L HN 0.378 nan 8.230 nan 0.000 0.435 127 L N -0.321 121.007 121.223 0.175 0.000 2.043 127 L HA -0.270 4.070 4.340 0.000 0.000 0.212 127 L C 2.498 179.370 176.870 0.003 0.000 1.075 127 L CA 1.428 56.230 54.840 -0.062 0.000 0.752 127 L CB -0.571 41.362 42.059 -0.210 0.000 0.891 127 L HN 0.380 nan 8.230 nan 0.000 0.432 128 D N -0.233 120.204 120.400 0.062 0.000 2.097 128 D HA -0.191 4.449 4.640 0.000 0.000 0.195 128 D C 1.687 178.044 176.300 0.095 0.000 0.989 128 D CA 1.399 55.445 54.000 0.077 0.000 0.827 128 D CB -0.237 40.625 40.800 0.103 0.000 0.966 128 D HN 0.369 nan 8.370 nan 0.000 0.456 129 D N 0.907 121.388 120.400 0.135 0.000 2.104 129 D HA -0.117 4.523 4.640 0.000 0.000 0.194 129 D C 2.450 178.822 176.300 0.120 0.000 0.994 129 D CA 0.531 54.636 54.000 0.174 0.000 0.830 129 D CB -0.321 40.620 40.800 0.236 0.000 0.959 129 D HN 0.266 nan 8.370 nan 0.000 0.452 130 L N 0.474 121.698 121.223 0.001 0.000 1.961 130 L HA -0.114 4.226 4.340 0.000 0.000 0.210 130 L C 2.526 179.316 176.870 -0.132 0.000 1.072 130 L CA 0.930 55.632 54.840 -0.230 0.000 0.749 130 L CB -1.013 40.750 42.059 -0.493 0.000 0.889 130 L HN 0.034 nan 8.230 nan 0.000 0.432 131 L N -0.560 120.610 121.223 -0.088 0.000 2.651 131 L HA -0.168 4.172 4.340 0.000 0.000 0.236 131 L C 2.218 179.193 176.870 0.176 0.000 1.173 131 L CA -0.192 54.657 54.840 0.014 0.000 0.843 131 L CB -0.881 41.189 42.059 0.019 0.000 0.964 131 L HN 0.187 nan 8.230 nan 0.000 0.454 132 L N 0.734 122.049 121.223 0.153 0.000 2.476 132 L HA -0.322 4.018 4.340 0.000 0.000 0.245 132 L C -0.193 176.729 176.870 0.086 0.000 1.272 132 L CA 2.978 57.896 54.840 0.131 0.000 0.790 132 L CB -2.200 39.946 42.059 0.144 0.000 1.077 132 L HN 0.211 nan 8.230 nan 0.000 0.406 133 P HA -0.166 nan 4.420 nan 0.000 0.226 133 P C 0.089 177.403 177.300 0.022 0.000 1.154 133 P CA 2.162 65.231 63.100 -0.052 0.000 0.901 133 P CB -0.049 31.520 31.700 -0.218 0.000 0.788 134 S N -2.306 113.454 115.700 0.101 0.000 2.532 134 S HA 0.421 4.891 4.470 0.000 0.000 0.299 134 S C -0.478 174.170 174.600 0.079 0.000 1.105 134 S CA -0.645 57.606 58.200 0.086 0.000 1.018 134 S CB 0.745 64.015 63.200 0.116 0.000 1.021 134 S HN -0.196 nan 8.310 nan 0.000 0.483 135 T N 5.496 120.084 114.554 0.057 0.000 2.909 135 T HA 0.406 4.756 4.350 0.000 0.000 0.286 135 T C 0.450 175.177 174.700 0.045 0.000 1.002 135 T CA -0.625 61.505 62.100 0.050 0.000 1.074 135 T CB 0.434 69.327 68.868 0.042 0.000 0.984 135 T HN 0.696 nan 8.240 nan 0.000 0.495 136 L N 1.342 122.586 121.223 0.035 0.000 2.492 136 L HA 0.310 4.650 4.340 0.000 0.000 0.280 136 L C 0.876 177.754 176.870 0.013 0.000 1.240 136 L CA -0.286 54.564 54.840 0.018 0.000 0.831 136 L CB 0.084 42.140 42.059 -0.005 0.000 1.100 136 L HN 0.616 nan 8.230 nan 0.000 0.505 137 I N 0.059 120.633 120.570 0.006 0.000 2.729 137 I HA 0.207 4.377 4.170 0.000 0.000 0.256 137 I C 1.166 177.280 176.117 -0.005 0.000 1.115 137 I CA 0.737 62.043 61.300 0.010 0.000 1.446 137 I CB 0.393 38.405 38.000 0.022 0.000 1.176 137 I HN 0.849 nan 8.210 nan 0.000 0.446 138 G N 1.346 110.131 108.800 -0.024 0.000 2.617 138 G HA2 0.486 4.446 3.960 0.000 0.000 0.306 138 G HA3 0.486 4.446 3.960 0.000 0.000 0.306 138 G C -1.307 173.551 174.900 -0.070 0.000 1.360 138 G CA -0.323 44.753 45.100 -0.040 0.000 0.983 138 G HN -0.104 nan 8.290 nan 0.000 0.496 139 K N 1.430 121.784 120.400 -0.077 0.000 2.378 139 K HA 0.702 5.022 4.320 0.000 0.000 0.252 139 K C -0.565 175.954 176.600 -0.135 0.000 0.931 139 K CA -0.783 55.442 56.287 -0.104 0.000 0.794 139 K CB 1.724 34.179 32.500 -0.076 0.000 1.181 139 K HN 0.586 nan 8.250 nan 0.000 0.425 140 R N 3.261 123.651 120.500 -0.184 0.000 2.739 140 R HA 0.543 4.883 4.340 0.000 0.000 0.271 140 R C -0.881 175.209 176.300 -0.350 0.000 1.010 140 R CA -0.862 55.108 56.100 -0.216 0.000 0.897 140 R CB 1.672 31.890 30.300 -0.136 0.000 1.236 140 R HN 0.500 nan 8.270 nan 0.000 0.466 141 I N 0.956 121.325 120.570 -0.336 0.000 2.646 141 I HA 0.540 4.710 4.170 0.000 0.000 0.299 141 I C -0.452 175.549 176.117 -0.193 0.000 1.036 141 I CA -0.956 60.115 61.300 -0.382 0.000 1.074 141 I CB 2.327 40.072 38.000 -0.425 0.000 1.258 141 I HN 0.439 nan 8.210 nan 0.000 0.430 142 R N 3.854 124.265 120.500 -0.148 0.000 2.744 142 R HA 0.834 5.174 4.340 0.000 0.000 0.279 142 R C -1.632 174.525 176.300 -0.237 0.000 0.977 142 R CA -0.499 55.525 56.100 -0.127 0.000 0.906 142 R CB 2.094 32.385 30.300 -0.015 0.000 1.197 142 R HN 0.740 nan 8.270 nan 0.000 0.463 143 A N 3.926 126.618 122.820 -0.213 0.000 2.293 143 A HA 0.487 4.807 4.320 0.000 0.000 0.312 143 A C -0.665 176.769 177.584 -0.250 0.000 1.309 143 A CA -0.730 51.160 52.037 -0.244 0.000 0.839 143 A CB 0.771 19.684 19.000 -0.144 0.000 1.155 143 A HN 0.673 nan 8.150 nan 0.000 0.501 144 R N 1.791 122.048 120.500 -0.406 0.000 2.774 144 R HA 0.321 4.661 4.340 0.000 0.000 0.269 144 R C 1.208 177.427 176.300 -0.135 0.000 1.068 144 R CA -0.518 55.430 56.100 -0.254 0.000 1.180 144 R CB -0.109 30.006 30.300 -0.308 0.000 1.077 144 R HN 0.727 nan 8.270 nan 0.000 0.513 145 L N 1.516 122.704 121.223 -0.059 0.000 1.941 145 L HA -0.342 3.998 4.340 0.000 0.000 0.224 145 L C 1.885 178.732 176.870 -0.039 0.000 1.081 145 L CA 2.150 56.968 54.840 -0.038 0.000 0.784 145 L CB -0.907 41.145 42.059 -0.011 0.000 0.894 145 L HN 0.793 nan 8.230 nan 0.000 0.436 146 D N 0.081 120.467 120.400 -0.023 0.000 2.421 146 D HA -0.255 4.385 4.640 0.000 0.000 0.195 146 D C 1.382 177.661 176.300 -0.034 0.000 1.022 146 D CA 2.088 56.078 54.000 -0.017 0.000 0.871 146 D CB -0.524 40.277 40.800 0.001 0.000 1.026 146 D HN 0.533 nan 8.370 nan 0.000 0.462 147 G N -0.646 108.119 108.800 -0.059 0.000 4.726 147 G HA2 0.050 4.010 3.960 0.000 0.000 0.222 147 G HA3 0.050 4.010 3.960 0.000 0.000 0.222 147 G C 0.027 174.867 174.900 -0.100 0.000 0.744 147 G CA 0.238 45.295 45.100 -0.071 0.000 1.166 147 G HN 0.513 nan 8.290 nan 0.000 0.755 148 T N 0.731 115.182 114.554 -0.172 0.000 2.828 148 T HA 0.564 4.914 4.350 0.000 0.000 0.290 148 T C 0.526 174.997 174.700 -0.381 0.000 1.019 148 T CA 0.300 62.264 62.100 -0.227 0.000 1.031 148 T CB 1.678 70.375 68.868 -0.285 0.000 1.001 148 T HN 1.011 nan 8.240 nan 0.000 0.531 149 S N 0.505 116.059 115.700 -0.243 0.000 2.756 149 S HA 0.631 5.101 4.470 0.000 0.000 0.303 149 S C -1.247 173.424 174.600 0.117 0.000 1.135 149 S CA -1.001 57.112 58.200 -0.144 0.000 1.066 149 S CB 0.217 63.454 63.200 0.061 0.000 1.008 149 S HN 0.401 nan 8.310 nan 0.000 0.482 150 F N 1.989 122.001 119.950 0.103 0.000 2.421 150 F HA 0.472 4.999 4.527 0.000 0.000 0.337 150 F C -0.383 175.497 175.800 0.133 0.000 1.105 150 F CA -1.889 56.181 58.000 0.117 0.000 1.049 150 F CB 0.710 39.733 39.000 0.038 0.000 1.139 150 F HN 0.573 nan 8.300 nan 0.000 0.479 151 Y N 2.177 122.530 120.300 0.087 0.000 2.841 151 Y HA 0.317 4.867 4.550 0.000 0.000 0.329 151 Y C 0.503 176.294 175.900 -0.182 0.000 1.062 151 Y CA -1.066 56.995 58.100 -0.065 0.000 1.281 151 Y CB 0.578 38.965 38.460 -0.121 0.000 1.147 151 Y HN 0.465 nan 8.280 nan 0.000 0.521 152 R N 3.294 123.768 120.500 -0.042 0.000 2.267 152 R HA 0.556 4.896 4.340 0.000 0.000 0.319 152 R C -1.269 174.902 176.300 -0.214 0.000 1.067 152 R CA -0.025 55.995 56.100 -0.134 0.000 0.936 152 R CB 0.239 30.502 30.300 -0.063 0.000 1.006 152 R HN 0.532 nan 8.270 nan 0.000 0.452 153 I N 3.555 123.890 120.570 -0.393 0.000 2.441 153 I HA 0.174 4.344 4.170 0.000 0.000 0.295 153 I C -0.181 175.790 176.117 -0.243 0.000 0.994 153 I CA -1.359 59.721 61.300 -0.367 0.000 1.144 153 I CB 2.093 39.734 38.000 -0.600 0.000 1.314 153 I HN 0.545 nan 8.210 nan 0.000 0.445 154 Q N 6.791 126.505 119.800 -0.144 0.000 2.314 154 Q HA 0.483 4.823 4.340 0.000 0.000 0.257 154 Q C -0.757 175.197 176.000 -0.077 0.000 0.975 154 Q CA -0.084 55.664 55.803 -0.092 0.000 0.933 154 Q CB 1.401 30.109 28.738 -0.050 0.000 1.195 154 Q HN 0.511 nan 8.270 nan 0.000 0.426 155 L N 1.477 122.619 121.223 -0.135 0.000 2.325 155 L HA 0.360 4.700 4.340 0.000 0.000 0.278 155 L C 0.585 177.465 176.870 0.017 0.000 1.023 155 L CA -0.989 53.777 54.840 -0.124 0.000 0.811 155 L CB 1.524 43.362 42.059 -0.367 0.000 1.249 155 L HN 0.510 nan 8.230 nan 0.000 0.431 156 D N 1.405 121.861 120.400 0.093 0.000 2.443 156 D HA -0.089 4.551 4.640 0.000 0.000 0.239 156 D C 0.561 177.023 176.300 0.269 0.000 1.136 156 D CA 0.199 54.287 54.000 0.147 0.000 0.879 156 D CB 1.567 42.434 40.800 0.113 0.000 1.195 156 D HN 0.493 nan 8.370 nan 0.000 0.443 157 Q N 2.556 122.481 119.800 0.208 0.000 2.046 157 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 157 Q C 1.360 177.418 176.000 0.097 0.000 0.975 157 Q CA 1.365 57.272 55.803 0.173 0.000 0.836 157 Q CB -0.183 28.608 28.738 0.087 0.000 0.896 157 Q HN 0.509 nan 8.270 nan 0.000 0.428 158 N N 0.695 119.444 118.700 0.082 0.000 2.513 158 N HA -0.136 4.604 4.740 0.000 0.000 0.187 158 N C 0.073 175.629 175.510 0.077 0.000 1.056 158 N CA 1.198 54.283 53.050 0.058 0.000 0.907 158 N CB -0.030 38.487 38.487 0.050 0.000 0.954 158 N HN 0.315 nan 8.380 nan 0.000 0.445 159 D N -0.500 119.979 120.400 0.131 0.000 2.398 159 D HA 0.112 4.752 4.640 0.000 0.000 0.210 159 D C 1.598 178.013 176.300 0.193 0.000 1.094 159 D CA -0.194 53.909 54.000 0.171 0.000 0.839 159 D CB 0.295 41.218 40.800 0.204 0.000 0.963 159 D HN 0.056 nan 8.370 nan 0.000 0.506 160 R N 0.829 121.387 120.500 0.096 0.000 2.204 160 R HA -0.186 4.154 4.340 0.000 0.000 0.253 160 R C 0.717 176.994 176.300 -0.039 0.000 1.172 160 R CA 1.516 57.542 56.100 -0.125 0.000 0.994 160 R CB 0.016 30.072 30.300 -0.406 0.000 0.874 160 R HN 0.251 nan 8.270 nan 0.000 0.462 161 D N 0.063 120.482 120.400 0.031 0.000 2.098 161 D HA -0.230 4.410 4.640 0.000 0.000 0.207 161 D C 1.562 177.931 176.300 0.115 0.000 0.979 161 D CA 1.293 55.328 54.000 0.060 0.000 0.878 161 D CB -0.863 39.988 40.800 0.085 0.000 1.028 161 D HN 0.171 nan 8.370 nan 0.000 0.452 162 F N 1.477 121.451 119.950 0.040 0.000 2.120 162 F HA -0.158 4.369 4.527 0.000 0.000 0.300 162 F C 2.259 178.108 175.800 0.081 0.000 1.095 162 F CA 1.256 59.290 58.000 0.057 0.000 1.249 162 F CB -0.376 38.657 39.000 0.055 0.000 0.995 162 F HN -0.090 nan 8.300 nan 0.000 0.480 163 L N -0.429 120.753 121.223 -0.069 0.000 2.179 163 L HA -0.085 4.255 4.340 0.000 0.000 0.208 163 L C 2.357 179.182 176.870 -0.074 0.000 1.096 163 L CA 1.271 56.010 54.840 -0.167 0.000 0.779 163 L CB -0.877 41.204 42.059 0.037 0.000 0.922 163 L HN 0.165 nan 8.230 nan 0.000 0.443 164 E N 0.882 121.120 120.200 0.064 0.000 2.118 164 E HA -0.238 4.112 4.350 0.000 0.000 0.195 164 E C 1.916 178.497 176.600 -0.031 0.000 0.992 164 E CA 1.436 57.879 56.400 0.072 0.000 0.804 164 E CB 0.191 29.882 29.700 -0.015 0.000 0.741 164 E HN 0.530 nan 8.360 nan 0.000 0.458 165 E N 0.103 120.257 120.200 -0.077 0.000 2.028 165 E HA -0.141 4.209 4.350 0.000 0.000 0.190 165 E C 2.031 178.582 176.600 -0.082 0.000 0.984 165 E CA 0.764 57.121 56.400 -0.073 0.000 0.800 165 E CB -0.009 29.653 29.700 -0.064 0.000 0.758 165 E HN 0.081 nan 8.360 nan 0.000 0.448 166 K N 1.170 121.492 120.400 -0.131 0.000 2.209 166 K HA -0.124 4.196 4.320 0.000 0.000 0.204 166 K C 2.161 178.735 176.600 -0.044 0.000 1.048 166 K CA 0.377 56.675 56.287 0.017 0.000 0.940 166 K CB -0.647 31.917 32.500 0.107 0.000 0.729 166 K HN 0.080 nan 8.250 nan 0.000 0.451 167 L N 2.499 123.597 121.223 -0.209 0.000 2.149 167 L HA -0.305 4.035 4.340 0.000 0.000 0.223 167 L C 1.381 178.109 176.870 -0.237 0.000 1.089 167 L CA 2.109 56.734 54.840 -0.358 0.000 0.800 167 L CB -0.446 41.468 42.059 -0.242 0.000 0.897 167 L HN 0.264 nan 8.230 nan 0.000 0.443 168 D N -1.122 119.230 120.400 -0.080 0.000 2.213 168 D HA -0.026 4.614 4.640 0.000 0.000 0.205 168 D C 2.102 178.437 176.300 0.058 0.000 0.961 168 D CA 1.123 55.118 54.000 -0.007 0.000 0.853 168 D CB -0.091 40.711 40.800 0.003 0.000 0.967 168 D HN 0.540 nan 8.370 nan 0.000 0.496 169 A N 1.901 124.779 122.820 0.097 0.000 1.845 169 A HA -0.133 4.187 4.320 0.000 0.000 0.215 169 A C 2.370 180.063 177.584 0.181 0.000 1.195 169 A CA 0.805 52.969 52.037 0.211 0.000 0.616 169 A CB -0.835 18.362 19.000 0.329 0.000 0.832 169 A HN 0.088 nan 8.150 nan 0.000 0.443 170 I N -0.291 120.319 120.570 0.066 0.000 2.087 170 I HA -0.327 3.843 4.170 0.000 0.000 0.240 170 I C 2.685 178.784 176.117 -0.030 0.000 1.054 170 I CA 2.116 63.331 61.300 -0.141 0.000 1.311 170 I CB -1.038 36.740 38.000 -0.371 0.000 1.024 170 I HN 0.322 nan 8.210 nan 0.000 0.402 171 T N -0.894 113.673 114.554 0.023 0.000 2.597 171 T HA -0.344 4.006 4.350 0.000 0.000 0.267 171 T C 1.887 176.642 174.700 0.092 0.000 1.053 171 T CA 2.304 64.466 62.100 0.104 0.000 1.165 171 T CB -0.628 68.312 68.868 0.119 0.000 0.863 171 T HN 0.446 nan 8.240 nan 0.000 0.427 172 H N 1.018 120.091 119.070 0.005 0.000 2.421 172 H HA 0.074 4.630 4.556 -0.000 0.000 0.298 172 H C 1.945 177.209 175.328 -0.107 0.000 1.087 172 H CA 1.206 57.243 56.048 -0.019 0.000 1.330 172 H CB -0.502 29.262 29.762 0.004 0.000 1.388 172 H HN 0.426 nan 8.280 nan 0.000 0.526 173 I N -1.201 119.171 120.570 -0.331 0.000 2.286 173 I HA -0.242 3.928 4.170 0.000 0.000 0.245 173 I C 1.827 177.695 176.117 -0.414 0.000 1.104 173 I CA 1.023 61.938 61.300 -0.641 0.000 1.397 173 I CB -0.615 37.087 38.000 -0.497 0.000 1.072 173 I HN 0.198 nan 8.210 nan 0.000 0.417 174 Y N 2.321 122.418 120.300 -0.339 0.000 2.128 174 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 174 Y C 2.570 178.289 175.900 -0.303 0.000 1.154 174 Y CA 1.657 59.576 58.100 -0.301 0.000 1.149 174 Y CB -0.249 38.077 38.460 -0.223 0.000 0.976 174 Y HN 0.008 nan 8.280 nan 0.000 0.505 175 K N -1.134 119.202 120.400 -0.107 0.000 2.281 175 K HA -0.151 4.169 4.320 0.000 0.000 0.203 175 K C 1.778 178.268 176.600 -0.184 0.000 1.046 175 K CA 1.695 57.912 56.287 -0.117 0.000 0.938 175 K CB -0.239 32.246 32.500 -0.024 0.000 0.737 175 K HN 0.352 nan 8.250 nan 0.000 0.458 176 T N 0.327 114.709 114.554 -0.286 0.000 2.901 176 T HA -0.040 4.310 4.350 0.000 0.000 0.252 176 T C 2.119 176.719 174.700 -0.167 0.000 1.035 176 T CA 0.910 62.883 62.100 -0.212 0.000 1.142 176 T CB -0.078 68.624 68.868 -0.276 0.000 0.869 176 T HN -0.064 nan 8.240 nan 0.000 0.442 177 V N 1.889 121.637 119.914 -0.276 0.000 2.249 177 V HA -0.110 4.010 4.120 0.000 0.000 0.239 177 V C 2.590 178.371 176.094 -0.523 0.000 1.038 177 V CA 1.824 63.963 62.300 -0.268 0.000 1.005 177 V CB -1.591 30.049 31.823 -0.306 0.000 0.646 177 V HN 0.436 nan 8.190 nan 0.000 0.455 178 T N 1.010 114.958 114.554 -1.009 0.000 2.536 178 T HA -0.044 4.306 4.350 0.000 0.000 0.236 178 T C 1.050 175.432 174.700 -0.529 0.000 1.227 178 T CA 2.605 63.877 62.100 -1.381 0.000 1.505 178 T CB -0.531 67.428 68.868 -1.515 0.000 0.969 178 T HN 0.753 nan 8.240 nan 0.000 0.390 179 T N -1.764 112.559 114.554 -0.384 0.000 5.388 179 T HA 0.021 4.371 4.350 0.000 0.000 0.287 179 T C -0.220 174.421 174.700 -0.099 0.000 1.869 179 T CA -0.677 61.333 62.100 -0.150 0.000 0.800 179 T CB -0.941 67.897 68.868 -0.051 0.000 0.472 179 T HN 0.367 nan 8.240 nan 0.000 0.233 180 R N 2.465 122.870 120.500 -0.158 0.000 2.265 180 R HA 0.515 4.855 4.340 0.000 0.000 0.319 180 R C -0.079 176.237 176.300 0.027 0.000 1.006 180 R CA -0.731 55.320 56.100 -0.080 0.000 0.880 180 R CB 1.117 31.261 30.300 -0.260 0.000 1.077 180 R HN 0.452 nan 8.270 nan 0.000 0.454 181 E N 2.732 122.985 120.200 0.088 0.000 2.344 181 E HA 0.123 4.473 4.350 0.000 0.000 0.270 181 E C -0.497 176.144 176.600 0.069 0.000 1.021 181 E CA -0.262 56.198 56.400 0.101 0.000 0.887 181 E CB 1.146 30.944 29.700 0.164 0.000 0.997 181 E HN 0.178 nan 8.360 nan 0.000 0.429 182 V N 3.289 123.213 119.914 0.017 0.000 2.380 182 V HA 0.149 4.269 4.120 0.000 0.000 0.272 182 V C -0.119 175.927 176.094 -0.081 0.000 1.011 182 V CA -0.760 61.481 62.300 -0.098 0.000 0.826 182 V CB 1.221 32.905 31.823 -0.232 0.000 1.040 182 V HN 0.627 nan 8.190 nan 0.000 0.441 183 T N 4.751 119.239 114.554 -0.111 0.000 2.909 183 T HA 0.696 5.046 4.350 0.000 0.000 0.286 183 T C -0.424 174.165 174.700 -0.185 0.000 1.002 183 T CA 0.101 62.188 62.100 -0.022 0.000 1.074 183 T CB 0.890 69.731 68.868 -0.044 0.000 0.984 183 T HN 0.261 nan 8.240 nan 0.000 0.495 184 F N 1.173 121.056 119.950 -0.112 0.000 2.497 184 F HA 0.623 5.150 4.527 0.000 0.000 0.331 184 F C 0.622 176.327 175.800 -0.158 0.000 1.060 184 F CA -1.225 56.668 58.000 -0.178 0.000 0.989 184 F CB 1.375 40.209 39.000 -0.276 0.000 1.245 184 F HN 0.467 nan 8.300 nan 0.000 0.486 185 E N 0.887 121.056 120.200 -0.052 0.000 2.304 185 E HA 0.392 4.742 4.350 0.000 0.000 0.277 185 E C -1.971 174.572 176.600 -0.095 0.000 0.898 185 E CA -0.518 55.869 56.400 -0.022 0.000 0.764 185 E CB 1.291 30.986 29.700 -0.008 0.000 1.216 185 E HN 0.383 nan 8.360 nan 0.000 0.419 186 F N 2.944 122.926 119.950 0.054 0.000 2.394 186 F HA 0.460 4.987 4.527 -0.000 0.000 0.340 186 F C 0.531 176.345 175.800 0.024 0.000 1.105 186 F CA -0.243 57.782 58.000 0.041 0.000 1.124 186 F CB 1.212 40.230 39.000 0.029 0.000 1.145 186 F HN 0.106 nan 8.300 nan 0.000 0.505 187 K N 2.478 122.997 120.400 0.198 0.000 2.468 187 K HA 0.174 4.494 4.320 0.000 0.000 0.252 187 K C -0.731 175.929 176.600 0.101 0.000 0.932 187 K CA -0.909 55.445 56.287 0.111 0.000 0.794 187 K CB 2.584 35.119 32.500 0.058 0.000 1.241 187 K HN 0.689 nan 8.250 nan 0.000 0.428 188 E N 2.015 122.252 120.200 0.061 0.000 2.467 188 E HA -0.120 4.230 4.350 0.000 0.000 0.264 188 E C -0.393 176.223 176.600 0.026 0.000 1.020 188 E CA 0.093 56.514 56.400 0.036 0.000 0.945 188 E CB 0.599 30.298 29.700 -0.001 0.000 0.942 188 E HN 0.403 nan 8.360 nan 0.000 0.449 189 D N 2.372 122.787 120.400 0.026 0.000 2.406 189 D HA -0.083 4.557 4.640 0.000 0.000 0.234 189 D C -0.460 175.828 176.300 -0.019 0.000 1.196 189 D CA 0.654 54.665 54.000 0.019 0.000 0.881 189 D CB 0.616 41.431 40.800 0.025 0.000 1.205 189 D HN 0.312 nan 8.370 nan 0.000 0.453 190 K N 1.432 121.826 120.400 -0.010 0.000 3.129 190 K HA 0.190 4.510 4.320 0.000 0.000 0.224 190 K C -0.391 176.154 176.600 -0.092 0.000 1.249 190 K CA -0.406 55.851 56.287 -0.049 0.000 1.177 190 K CB 0.375 32.915 32.500 0.066 0.000 1.393 190 K HN 0.293 nan 8.250 nan 0.000 0.459 191 T N 1.004 115.473 114.554 -0.142 0.000 2.866 191 T HA -0.037 4.313 4.350 0.000 0.000 0.293 191 T C 0.263 174.752 174.700 -0.351 0.000 1.005 191 T CA 0.604 62.581 62.100 -0.205 0.000 1.162 191 T CB 0.067 68.871 68.868 -0.106 0.000 0.968 191 T HN 0.256 nan 8.240 nan 0.000 0.530 192 F N 1.683 121.363 119.950 -0.451 0.000 2.688 192 F HA 0.196 4.723 4.527 -0.000 0.000 0.310 192 F C 1.485 177.158 175.800 -0.211 0.000 1.098 192 F CA -0.580 57.252 58.000 -0.280 0.000 1.228 192 F CB 0.261 39.146 39.000 -0.192 0.000 1.042 192 F HN 0.600 nan 8.300 nan 0.000 0.557 193 H N -0.467 118.704 119.070 0.168 0.000 2.765 193 H HA 0.058 4.614 4.556 0.000 0.000 0.385 193 H C 0.482 175.916 175.328 0.176 0.000 1.562 193 H CA 0.385 56.523 56.048 0.150 0.000 1.473 193 H CB -0.104 29.723 29.762 0.109 0.000 1.536 193 H HN -0.179 nan 8.280 nan 0.000 0.610 194 T N 4.004 118.751 114.554 0.322 0.000 3.766 194 T HA 0.113 4.463 4.350 0.000 0.000 0.327 194 T C 0.099 174.984 174.700 0.308 0.000 1.595 194 T CA -0.559 61.712 62.100 0.285 0.000 1.204 194 T CB -1.580 67.388 68.868 0.167 0.000 1.245 194 T HN 0.338 nan 8.240 nan 0.000 0.875 195 F N 1.191 121.182 119.950 0.068 0.000 2.604 195 F HA 0.313 4.840 4.527 -0.000 0.000 0.393 195 F C 0.336 176.155 175.800 0.031 0.000 1.043 195 F CA -0.987 57.039 58.000 0.044 0.000 1.227 195 F CB 0.321 39.337 39.000 0.027 0.000 1.016 195 F HN 0.072 nan 8.300 nan 0.000 0.556 196 K N 5.957 126.292 120.400 -0.109 0.000 2.656 196 K HA 0.284 4.604 4.320 0.000 0.000 0.241 196 K C -0.897 175.614 176.600 -0.148 0.000 0.967 196 K CA -0.473 55.683 56.287 -0.220 0.000 0.946 196 K CB 1.028 33.465 32.500 -0.104 0.000 1.164 196 K HN 0.943 nan 8.250 nan 0.000 0.459 197 K N 0.000 120.279 120.400 -0.202 0.000 2.780 197 K HA 0.000 4.320 4.320 0.000 0.000 0.191 197 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 197 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543