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 3q2t_1_B DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDXXXXDWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 21 G C 0.000 174.924 174.900 0.039 0.000 0.946 21 G CA 0.000 45.119 45.100 0.032 0.000 0.502 22 N N 1.010 119.735 118.700 0.043 0.000 2.475 22 N HA 0.256 4.997 4.740 0.001 0.000 0.267 22 N C -0.168 175.400 175.510 0.098 0.000 1.169 22 N CA -0.024 53.048 53.050 0.037 0.000 0.947 22 N CB 0.860 39.341 38.487 -0.009 0.000 1.061 22 N HN 0.238 nan 8.380 nan 0.000 0.466 23 K N 2.442 122.893 120.400 0.086 0.000 2.143 23 K HA 0.213 4.533 4.320 0.001 0.000 0.272 23 K C -0.485 176.221 176.600 0.177 0.000 1.001 23 K CA -0.354 56.024 56.287 0.152 0.000 0.915 23 K CB 1.107 33.662 32.500 0.092 0.000 1.047 23 K HN 0.453 nan 8.250 nan 0.000 0.458 24 Y N 1.199 121.502 120.300 0.004 0.000 2.301 24 Y HA 0.113 4.664 4.550 0.001 0.000 0.328 24 Y C 1.027 176.930 175.900 0.004 0.000 1.242 24 Y CA -1.044 57.058 58.100 0.004 0.000 1.323 24 Y CB 0.724 39.186 38.460 0.003 0.000 1.266 24 Y HN 0.229 nan 8.280 nan 0.000 0.527 25 I N 2.988 123.636 120.570 0.130 0.000 2.452 25 I HA -0.024 4.146 4.170 0.001 0.000 0.287 25 I C 0.085 176.251 176.117 0.081 0.000 1.079 25 I CA -0.521 60.825 61.300 0.077 0.000 1.387 25 I CB 0.703 38.727 38.000 0.040 0.000 1.404 25 I HN 0.665 nan 8.210 nan 0.000 0.522 26 Q N 5.676 125.512 119.800 0.061 0.000 2.269 26 Q HA 0.002 4.342 4.340 0.001 0.000 0.300 26 Q C -0.040 175.983 176.000 0.038 0.000 1.070 26 Q CA -0.018 55.812 55.803 0.046 0.000 0.957 26 Q CB 0.611 29.369 28.738 0.033 0.000 1.131 26 Q HN 0.584 nan 8.270 nan 0.000 0.377 27 Q N 2.041 121.862 119.800 0.035 0.000 2.492 27 Q HA 0.079 4.419 4.340 0.001 0.000 0.238 27 Q C -0.657 175.355 176.000 0.020 0.000 1.045 27 Q CA -0.069 55.751 55.803 0.028 0.000 0.934 27 Q CB 0.817 29.569 28.738 0.024 0.000 1.276 27 Q HN 0.729 nan 8.270 nan 0.000 0.521 28 T N 3.210 117.774 114.554 0.018 0.000 2.907 28 T HA 0.221 4.572 4.350 0.001 0.000 0.298 28 T C -0.489 174.216 174.700 0.010 0.000 1.017 28 T CA -0.546 61.562 62.100 0.014 0.000 1.118 28 T CB 0.641 69.517 68.868 0.014 0.000 0.948 28 T HN 0.274 nan 8.240 nan 0.000 0.531 29 K N 3.480 123.884 120.400 0.007 0.000 2.185 29 K HA 0.387 4.708 4.320 0.001 0.000 0.269 29 K C -2.331 174.269 176.600 0.000 0.000 0.987 29 K CA -2.709 53.579 56.287 0.001 0.000 0.865 29 K CB 0.957 33.455 32.500 -0.004 0.000 1.090 29 K HN 0.399 nan 8.250 nan 0.000 0.450 30 P HA 0.006 nan 4.420 nan 0.000 0.265 30 P C 0.781 178.077 177.300 -0.006 0.000 1.193 30 P CA -0.380 62.719 63.100 -0.002 0.000 0.765 30 P CB 0.572 32.270 31.700 -0.004 0.000 0.823 31 L N 2.869 124.093 121.223 0.001 0.000 2.261 31 L HA -0.119 4.221 4.340 0.001 0.000 0.216 31 L C 2.345 179.206 176.870 -0.014 0.000 1.114 31 L CA 2.377 57.218 54.840 0.002 0.000 0.777 31 L CB -2.552 39.519 42.059 0.020 0.000 0.910 31 L HN 0.468 nan 8.230 nan 0.000 0.440 32 T N -3.754 110.790 114.554 -0.017 0.000 3.035 32 T HA -0.093 4.258 4.350 0.001 0.000 0.268 32 T C 1.883 176.549 174.700 -0.056 0.000 1.109 32 T CA 0.669 62.748 62.100 -0.034 0.000 1.119 32 T CB -0.069 68.787 68.868 -0.021 0.000 0.900 32 T HN 0.276 nan 8.240 nan 0.000 0.503 33 L N -0.362 120.833 121.223 -0.047 0.000 2.388 33 L HA 0.442 4.783 4.340 0.001 0.000 0.209 33 L C 0.709 177.540 176.870 -0.065 0.000 1.061 33 L CA 0.322 55.130 54.840 -0.053 0.000 0.834 33 L CB 0.588 42.627 42.059 -0.034 0.000 1.029 33 L HN 0.250 nan 8.230 nan 0.000 0.473 34 E N 0.152 120.319 120.200 -0.055 0.000 2.409 34 E HA 0.199 4.550 4.350 0.001 0.000 0.259 34 E C -0.892 175.681 176.600 -0.045 0.000 0.932 34 E CA -0.592 55.772 56.400 -0.059 0.000 0.809 34 E CB 0.968 30.645 29.700 -0.038 0.000 1.341 34 E HN -0.097 nan 8.360 nan 0.000 0.405 35 R N 2.428 122.888 120.500 -0.066 0.000 2.205 35 R HA 0.295 4.636 4.340 0.001 0.000 0.342 35 R C -1.069 175.242 176.300 0.018 0.000 1.058 35 R CA 0.036 56.139 56.100 0.004 0.000 0.904 35 R CB 0.850 31.177 30.300 0.044 0.000 1.089 35 R HN 0.281 nan 8.270 nan 0.000 0.471 36 T N 5.922 120.482 114.554 0.010 0.000 2.733 36 T HA 0.428 4.779 4.350 0.001 0.000 0.294 36 T C -0.162 174.530 174.700 -0.013 0.000 0.956 36 T CA -0.340 61.751 62.100 -0.015 0.000 0.987 36 T CB 0.409 69.274 68.868 -0.005 0.000 0.920 36 T HN 0.285 nan 8.240 nan 0.000 0.470 37 I N 3.588 124.123 120.570 -0.059 0.000 2.569 37 I HA 0.379 4.549 4.170 0.001 0.000 0.296 37 I C 0.011 176.131 176.117 0.005 0.000 1.028 37 I CA -1.023 60.258 61.300 -0.031 0.000 1.082 37 I CB 2.024 39.964 38.000 -0.099 0.000 1.264 37 I HN 0.463 nan 8.210 nan 0.000 0.429 38 N N 5.853 124.522 118.700 -0.052 0.000 2.422 38 N HA 0.523 5.264 4.740 0.001 0.000 0.266 38 N C -0.795 174.468 175.510 -0.412 0.000 1.007 38 N CA -0.216 52.709 53.050 -0.208 0.000 0.941 38 N CB 1.325 39.707 38.487 -0.176 0.000 1.115 38 N HN 0.432 nan 8.380 nan 0.000 0.492 39 L N 2.573 123.499 121.223 -0.495 0.000 2.322 39 L HA 0.556 4.897 4.340 0.001 0.000 0.269 39 L C -0.927 175.684 176.870 -0.432 0.000 1.012 39 L CA -0.834 53.748 54.840 -0.431 0.000 0.815 39 L CB 1.040 42.885 42.059 -0.357 0.000 1.295 39 L HN 0.395 nan 8.230 nan 0.000 0.438 40 Y N -0.072 120.424 120.300 0.326 0.000 2.581 40 Y HA 0.439 4.989 4.550 0.001 0.000 0.345 40 Y C -2.387 173.564 175.900 0.085 0.000 1.036 40 Y CA -2.947 55.324 58.100 0.285 0.000 1.042 40 Y CB 1.048 39.639 38.460 0.219 0.000 1.289 40 Y HN 0.322 nan 8.280 nan 0.000 0.471 41 P HA -0.024 nan 4.420 nan 0.000 0.265 41 P C 0.652 177.937 177.300 -0.025 0.000 1.193 41 P CA -0.134 62.792 63.100 -0.290 0.000 0.765 41 P CB 0.510 32.099 31.700 -0.184 0.000 0.823 42 L N 2.945 124.133 121.223 -0.058 0.000 2.189 42 L HA -0.149 4.191 4.340 0.001 0.000 0.214 42 L C 1.592 178.549 176.870 0.145 0.000 1.097 42 L CA 2.383 57.287 54.840 0.106 0.000 0.764 42 L CB -3.262 38.754 42.059 -0.073 0.000 0.900 42 L HN 0.352 nan 8.230 nan 0.000 0.436 43 T N -3.700 110.858 114.554 0.006 0.000 3.072 43 T HA -0.027 4.323 4.350 0.001 0.000 0.266 43 T C 1.535 176.201 174.700 -0.056 0.000 1.127 43 T CA 0.846 62.941 62.100 -0.009 0.000 1.107 43 T CB -0.654 68.189 68.868 -0.042 0.000 0.910 43 T HN 0.294 nan 8.240 nan 0.000 0.513 44 N N 0.680 119.285 118.700 -0.158 0.000 2.512 44 N HA 0.086 4.827 4.740 0.001 0.000 0.183 44 N C -0.829 174.409 175.510 -0.453 0.000 1.073 44 N CA 0.487 53.308 53.050 -0.382 0.000 0.911 44 N CB -0.201 37.913 38.487 -0.621 0.000 0.964 44 N HN 0.576 nan 8.380 nan 0.000 0.447 45 Y N -1.280 119.067 120.300 0.077 0.000 2.364 45 Y HA 0.518 5.068 4.550 0.001 0.000 0.340 45 Y C 0.498 176.518 175.900 0.200 0.000 0.975 45 Y CA -0.861 57.348 58.100 0.181 0.000 1.089 45 Y CB 1.987 40.636 38.460 0.315 0.000 1.192 45 Y HN -0.346 nan 8.280 nan 0.000 0.454 46 T N 3.941 118.716 114.554 0.369 0.000 2.883 46 T HA 0.690 5.040 4.350 0.001 0.000 0.301 46 T C -1.518 173.404 174.700 0.370 0.000 1.158 46 T CA -0.668 61.600 62.100 0.281 0.000 1.007 46 T CB 0.601 69.513 68.868 0.075 0.000 1.186 46 T HN 0.429 nan 8.240 nan 0.000 0.499 47 F N 0.898 120.964 119.950 0.193 0.000 2.556 47 F HA 0.935 5.463 4.527 0.001 0.000 0.327 47 F C -0.061 175.806 175.800 0.111 0.000 1.059 47 F CA -0.900 57.216 58.000 0.194 0.000 0.953 47 F CB 1.316 40.412 39.000 0.161 0.000 1.227 47 F HN 0.723 nan 8.300 nan 0.000 0.478 48 G N 0.588 109.457 108.800 0.116 0.000 2.519 48 G HA2 0.477 4.437 3.960 0.001 0.000 0.307 48 G HA3 0.477 4.437 3.960 0.001 0.000 0.307 48 G C -1.225 173.824 174.900 0.248 0.000 1.266 48 G CA -0.810 44.280 45.100 -0.015 0.000 0.970 48 G HN 0.925 nan 8.290 nan 0.000 0.481 49 T N -0.927 113.740 114.554 0.188 0.000 2.813 49 T HA 0.545 4.895 4.350 0.001 0.000 0.297 49 T C 0.263 175.037 174.700 0.123 0.000 1.036 49 T CA 0.077 62.299 62.100 0.204 0.000 1.044 49 T CB 0.531 69.491 68.868 0.153 0.000 0.993 49 T HN 0.913 nan 8.240 nan 0.000 0.535 50 K N 1.029 121.489 120.400 0.101 0.000 2.428 50 K HA 0.453 4.773 4.320 0.001 0.000 0.279 50 K C -1.191 175.429 176.600 0.033 0.000 1.041 50 K CA -1.137 55.190 56.287 0.065 0.000 0.887 50 K CB 0.650 33.198 32.500 0.079 0.000 1.535 50 K HN 0.527 nan 8.250 nan 0.000 0.417 51 E N 2.577 122.788 120.200 0.018 0.000 2.493 51 E HA 0.063 4.413 4.350 0.001 0.000 0.255 51 E C -2.058 174.517 176.600 -0.041 0.000 0.999 51 E CA -1.530 54.863 56.400 -0.012 0.000 0.934 51 E CB -0.252 29.445 29.700 -0.005 0.000 0.940 51 E HN 0.318 nan 8.360 nan 0.000 0.473 52 P HA -0.010 nan 4.420 nan 0.000 0.268 52 P C -0.748 176.395 177.300 -0.262 0.000 1.204 52 P CA -0.003 62.969 63.100 -0.213 0.000 0.768 52 P CB 0.614 32.108 31.700 -0.344 0.000 0.842 53 L N 4.334 125.442 121.223 -0.191 0.000 2.280 53 L HA 0.320 4.660 4.340 0.001 0.000 0.287 53 L C 0.610 177.393 176.870 -0.145 0.000 1.023 53 L CA -0.686 54.092 54.840 -0.104 0.000 0.819 53 L CB -0.032 42.067 42.059 0.067 0.000 1.212 53 L HN 0.359 nan 8.230 nan 0.000 0.420 54 Y N 2.091 122.400 120.300 0.015 0.000 2.455 54 Y HA 0.280 4.830 4.550 0.001 0.000 0.398 54 Y C 0.948 176.869 175.900 0.036 0.000 1.386 54 Y CA -0.520 57.578 58.100 -0.003 0.000 1.816 54 Y CB 0.539 38.988 38.460 -0.020 0.000 1.740 54 Y HN 0.430 nan 8.280 nan 0.000 0.612 55 E N -0.177 120.162 120.200 0.231 0.000 2.222 55 E HA 0.192 4.543 4.350 0.001 0.000 0.267 55 E C 0.208 176.855 176.600 0.077 0.000 0.884 55 E CA -0.814 55.663 56.400 0.129 0.000 0.764 55 E CB 2.306 32.070 29.700 0.106 0.000 1.169 55 E HN 0.314 nan 8.360 nan 0.000 0.413 56 K N 1.187 121.622 120.400 0.059 0.000 2.107 56 K HA -0.171 4.150 4.320 0.001 0.000 0.211 56 K C 0.159 176.769 176.600 0.016 0.000 1.049 56 K CA 1.702 58.011 56.287 0.037 0.000 0.927 56 K CB 0.050 32.568 32.500 0.030 0.000 0.714 56 K HN 0.431 nan 8.250 nan 0.000 0.452 57 D N -1.773 118.629 120.400 0.005 0.000 2.268 57 D HA 0.145 4.785 4.640 0.001 0.000 0.249 57 D C 0.585 176.868 176.300 -0.028 0.000 1.008 57 D CA 0.208 54.197 54.000 -0.019 0.000 0.939 57 D CB 1.901 42.678 40.800 -0.040 0.000 1.170 57 D HN 0.245 nan 8.370 nan 0.000 0.468 58 S N 0.127 115.799 115.700 -0.047 0.000 3.226 58 S HA 0.091 4.561 4.470 0.001 0.000 0.195 58 S C 1.088 175.643 174.600 -0.075 0.000 0.793 58 S CA -0.194 57.965 58.200 -0.068 0.000 0.816 58 S CB -0.096 63.052 63.200 -0.086 0.000 0.847 58 S HN 0.381 nan 8.310 nan 0.000 0.630 59 S N 0.285 115.947 115.700 -0.064 0.000 2.617 59 S HA 0.287 4.757 4.470 0.001 0.000 0.255 59 S C 1.417 175.987 174.600 -0.049 0.000 1.318 59 S CA -0.046 58.120 58.200 -0.056 0.000 0.978 59 S CB 0.501 63.678 63.200 -0.038 0.000 0.961 59 S HN 0.367 nan 8.310 nan 0.000 0.582 60 V N 2.195 122.090 119.914 -0.032 0.000 2.255 60 V HA -0.017 4.104 4.120 0.001 0.000 0.243 60 V C 2.782 178.914 176.094 0.063 0.000 1.038 60 V CA 1.934 64.231 62.300 -0.006 0.000 1.008 60 V CB -1.702 30.135 31.823 0.023 0.000 0.645 60 V HN 0.944 nan 8.190 nan 0.000 0.449 61 A N 0.023 122.897 122.820 0.090 0.000 2.178 61 A HA 0.024 4.345 4.320 0.001 0.000 0.218 61 A C 2.291 179.936 177.584 0.102 0.000 1.157 61 A CA 1.706 53.825 52.037 0.137 0.000 0.689 61 A CB -0.643 18.403 19.000 0.077 0.000 0.787 61 A HN 0.591 nan 8.150 nan 0.000 0.465 62 A N 1.389 124.233 122.820 0.040 0.000 1.832 62 A HA -0.162 4.158 4.320 0.001 0.000 0.214 62 A C 2.239 179.829 177.584 0.010 0.000 1.200 62 A CA 1.615 53.660 52.037 0.014 0.000 0.610 62 A CB -0.620 18.371 19.000 -0.015 0.000 0.842 62 A HN 0.701 nan 8.150 nan 0.000 0.444 63 R N -1.784 118.686 120.500 -0.049 0.000 2.103 63 R HA -0.180 4.160 4.340 0.001 0.000 0.242 63 R C 1.778 178.032 176.300 -0.076 0.000 1.142 63 R CA 2.062 58.095 56.100 -0.112 0.000 0.960 63 R CB -0.858 29.293 30.300 -0.249 0.000 0.858 63 R HN 0.367 nan 8.270 nan 0.000 0.439 64 F N 1.732 121.705 119.950 0.040 0.000 2.113 64 F HA -0.092 4.436 4.527 0.001 0.000 0.297 64 F C 3.007 178.792 175.800 -0.025 0.000 1.103 64 F CA 1.512 59.545 58.000 0.055 0.000 1.248 64 F CB -0.853 38.183 39.000 0.059 0.000 0.999 64 F HN 0.134 nan 8.300 nan 0.000 0.475 65 Q N 0.479 120.368 119.800 0.148 0.000 2.045 65 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 65 Q C 2.519 178.529 176.000 0.015 0.000 0.991 65 Q CA 2.104 57.927 55.803 0.033 0.000 0.851 65 Q CB -0.236 28.517 28.738 0.026 0.000 0.911 65 Q HN 0.323 nan 8.270 nan 0.000 0.418 66 R N -0.148 120.374 120.500 0.036 0.000 2.073 66 R HA -0.175 4.165 4.340 0.001 0.000 0.234 66 R C 2.422 178.767 176.300 0.075 0.000 1.134 66 R CA 1.658 57.782 56.100 0.040 0.000 0.952 66 R CB -0.300 30.019 30.300 0.031 0.000 0.850 66 R HN 0.406 nan 8.270 nan 0.000 0.433 67 M N 0.444 120.111 119.600 0.113 0.000 2.180 67 M HA -0.275 4.205 4.480 0.001 0.000 0.260 67 M C 2.276 178.705 176.300 0.215 0.000 1.071 67 M CA 1.960 57.398 55.300 0.230 0.000 1.096 67 M CB -0.243 32.577 32.600 0.367 0.000 1.276 67 M HN 0.145 nan 8.290 nan 0.000 0.426 68 R N 0.062 120.478 120.500 -0.141 0.000 2.168 68 R HA -0.259 4.081 4.340 0.001 0.000 0.242 68 R C 1.981 178.232 176.300 -0.080 0.000 1.123 68 R CA 2.671 58.397 56.100 -0.624 0.000 0.928 68 R CB -0.968 28.889 30.300 -0.738 0.000 0.873 68 R HN 0.598 nan 8.270 nan 0.000 0.434 69 E N 0.323 120.501 120.200 -0.037 0.000 2.026 69 E HA -0.258 4.093 4.350 0.001 0.000 0.206 69 E C 2.068 178.729 176.600 0.101 0.000 1.028 69 E CA 1.867 58.285 56.400 0.031 0.000 0.845 69 E CB -0.215 29.497 29.700 0.020 0.000 0.772 69 E HN 0.426 nan 8.360 nan 0.000 0.462 70 E N 0.095 120.368 120.200 0.121 0.000 2.065 70 E HA -0.251 4.100 4.350 0.001 0.000 0.201 70 E C 1.987 178.696 176.600 0.181 0.000 1.016 70 E CA 1.355 57.835 56.400 0.134 0.000 0.818 70 E CB -0.371 29.412 29.700 0.139 0.000 0.749 70 E HN 0.212 nan 8.360 nan 0.000 0.453 71 F N 2.301 122.337 119.950 0.143 0.000 2.147 71 F HA -0.284 4.244 4.527 0.001 0.000 0.301 71 F C 1.945 177.828 175.800 0.138 0.000 1.084 71 F CA 1.808 59.919 58.000 0.185 0.000 1.268 71 F CB -0.089 39.120 39.000 0.347 0.000 1.009 71 F HN -0.064 nan 8.300 nan 0.000 0.486 72 D N 0.333 120.855 120.400 0.205 0.000 2.182 72 D HA -0.190 4.451 4.640 0.001 0.000 0.201 72 D C 2.032 178.309 176.300 -0.037 0.000 0.986 72 D CA 1.784 55.838 54.000 0.091 0.000 0.847 72 D CB -0.076 40.796 40.800 0.121 0.000 0.942 72 D HN 0.580 nan 8.370 nan 0.000 0.467 73 K N -0.760 119.624 120.400 -0.027 0.000 2.350 73 K HA 0.174 4.494 4.320 0.001 0.000 0.196 73 K C 2.137 178.701 176.600 -0.061 0.000 1.084 73 K CA 0.120 56.385 56.287 -0.036 0.000 0.967 73 K CB 0.158 32.656 32.500 -0.003 0.000 0.950 73 K HN 0.082 nan 8.250 nan 0.000 0.512 74 I N 1.481 122.015 120.570 -0.059 0.000 2.852 74 I HA 0.084 4.254 4.170 0.001 0.000 0.264 74 I C 1.135 177.178 176.117 -0.124 0.000 1.179 74 I CA 0.632 61.904 61.300 -0.048 0.000 1.480 74 I CB -0.271 37.739 38.000 0.018 0.000 1.111 74 I HN 0.460 nan 8.210 nan 0.000 0.441 75 G N 1.510 110.116 108.800 -0.324 0.000 2.568 75 G HA2 -0.297 3.664 3.960 0.001 0.000 0.222 75 G HA3 -0.297 3.664 3.960 0.001 0.000 0.222 75 G C -0.107 174.621 174.900 -0.287 0.000 1.321 75 G CA -0.252 44.491 45.100 -0.595 0.000 0.893 75 G HN 0.182 nan 8.290 nan 0.000 0.569 76 M N 0.860 120.494 119.600 0.056 0.000 2.245 76 M HA 0.218 4.698 4.480 0.001 0.000 0.335 76 M C 1.036 177.527 176.300 0.320 0.000 1.155 76 M CA 0.173 55.754 55.300 0.469 0.000 1.055 76 M CB 0.284 33.109 32.600 0.376 0.000 1.670 76 M HN 0.647 nan 8.290 nan 0.000 0.447 77 R N 5.143 125.848 120.500 0.343 0.000 2.234 77 R HA 0.265 4.606 4.340 0.001 0.000 0.324 77 R C -1.065 175.342 176.300 0.178 0.000 1.054 77 R CA -0.287 55.947 56.100 0.223 0.000 0.912 77 R CB 0.556 30.979 30.300 0.205 0.000 1.030 77 R HN 0.732 nan 8.270 nan 0.000 0.455 78 R N 2.901 123.477 120.500 0.128 0.000 2.207 78 R HA 0.229 4.569 4.340 0.001 0.000 0.334 78 R C -0.625 175.682 176.300 0.012 0.000 1.013 78 R CA -0.298 55.848 56.100 0.077 0.000 0.858 78 R CB 1.927 32.278 30.300 0.084 0.000 1.094 78 R HN 0.488 nan 8.270 nan 0.000 0.457 79 T N 2.356 116.883 114.554 -0.045 0.000 2.885 79 T HA 0.509 4.859 4.350 0.001 0.000 0.285 79 T C -0.607 174.038 174.700 -0.092 0.000 1.019 79 T CA -0.661 61.405 62.100 -0.057 0.000 1.010 79 T CB 1.734 70.571 68.868 -0.052 0.000 1.022 79 T HN 0.417 nan 8.240 nan 0.000 0.466 80 V N 0.547 120.428 119.914 -0.055 0.000 3.040 80 V HA 0.880 5.000 4.120 0.001 0.000 0.312 80 V C -1.389 174.682 176.094 -0.038 0.000 1.115 80 V CA -0.880 61.413 62.300 -0.012 0.000 0.998 80 V CB 2.347 34.203 31.823 0.054 0.000 1.042 80 V HN 0.924 nan 8.190 nan 0.000 0.433 81 E N 1.277 121.471 120.200 -0.009 0.000 2.366 81 E HA 0.659 5.009 4.350 0.001 0.000 0.278 81 E C -0.684 175.901 176.600 -0.026 0.000 0.923 81 E CA -0.655 55.706 56.400 -0.066 0.000 0.761 81 E CB 2.470 32.102 29.700 -0.114 0.000 1.231 81 E HN 1.183 nan 8.360 nan 0.000 0.443 82 G N 0.323 109.060 108.800 -0.105 0.000 2.388 82 G HA2 0.479 4.439 3.960 0.001 0.000 0.330 82 G HA3 0.479 4.439 3.960 0.001 0.000 0.330 82 G C -0.661 174.165 174.900 -0.122 0.000 1.142 82 G CA -0.479 44.555 45.100 -0.110 0.000 0.908 82 G HN 0.234 nan 8.290 nan 0.000 0.473 83 V N 3.539 123.404 119.914 -0.082 0.000 2.220 83 V HA 0.193 4.313 4.120 0.001 0.000 0.265 83 V C -0.283 175.749 176.094 -0.103 0.000 1.078 83 V CA -0.506 61.738 62.300 -0.094 0.000 0.872 83 V CB 0.148 31.934 31.823 -0.062 0.000 1.121 83 V HN 0.495 nan 8.190 nan 0.000 0.460 84 L N 5.233 126.376 121.223 -0.134 0.000 2.361 84 L HA 0.442 4.783 4.340 0.001 0.000 0.278 84 L C -0.019 176.759 176.870 -0.152 0.000 1.113 84 L CA 0.696 55.461 54.840 -0.126 0.000 0.849 84 L CB 0.305 42.276 42.059 -0.146 0.000 1.155 84 L HN 0.362 nan 8.230 nan 0.000 0.452 85 I N 3.995 124.481 120.570 -0.141 0.000 2.493 85 I HA 0.659 4.829 4.170 0.001 0.000 0.298 85 I C -0.087 175.933 176.117 -0.161 0.000 0.998 85 I CA -0.996 60.204 61.300 -0.166 0.000 1.137 85 I CB 1.931 39.798 38.000 -0.223 0.000 1.310 85 I HN 0.381 nan 8.210 nan 0.000 0.445 86 V N 1.388 121.235 119.914 -0.112 0.000 3.155 86 V HA 0.685 4.805 4.120 0.001 0.000 0.313 86 V C -1.120 175.021 176.094 0.078 0.000 1.162 86 V CA -0.734 61.549 62.300 -0.028 0.000 1.048 86 V CB 1.843 33.638 31.823 -0.046 0.000 1.092 86 V HN 0.923 nan 8.190 nan 0.000 0.447 87 H N -0.754 118.356 119.070 0.067 0.000 2.679 87 H HA 0.846 5.402 4.556 0.001 0.000 0.360 87 H C -1.106 174.290 175.328 0.113 0.000 1.105 87 H CA -0.412 55.731 56.048 0.157 0.000 1.196 87 H CB 2.043 31.922 29.762 0.195 0.000 1.636 87 H HN 0.996 nan 8.280 nan 0.000 0.531 88 E N 2.954 123.258 120.200 0.172 0.000 2.321 88 E HA 0.209 4.560 4.350 0.001 0.000 0.278 88 E C -0.939 175.816 176.600 0.259 0.000 0.902 88 E CA -0.969 55.412 56.400 -0.031 0.000 0.758 88 E CB 0.848 30.397 29.700 -0.252 0.000 1.213 88 E HN 1.043 nan 8.360 nan 0.000 0.426 89 H N 3.170 122.352 119.070 0.187 0.000 2.692 89 H HA -0.168 4.388 4.556 0.001 0.000 0.316 89 H C -0.112 175.257 175.328 0.069 0.000 1.176 89 H CA 0.938 57.061 56.048 0.125 0.000 1.142 89 H CB -0.859 28.972 29.762 0.115 0.000 1.475 89 H HN 0.541 nan 8.280 nan 0.000 0.423 90 R N -2.125 118.407 120.500 0.053 0.000 3.770 90 R HA -0.149 4.192 4.340 0.001 0.000 0.305 90 R C -0.607 175.572 176.300 -0.202 0.000 1.184 90 R CA 0.771 56.572 56.100 -0.499 0.000 0.823 90 R CB -1.535 28.511 30.300 -0.423 0.000 1.285 90 R HN 0.456 nan 8.270 nan 0.000 0.499 91 L N 1.013 122.356 121.223 0.200 0.000 2.406 91 L HA 0.444 4.785 4.340 0.001 0.000 0.270 91 L C -2.362 174.647 176.870 0.232 0.000 0.982 91 L CA -1.726 53.231 54.840 0.195 0.000 0.843 91 L CB 2.355 44.508 42.059 0.157 0.000 1.225 91 L HN -0.218 nan 8.230 nan 0.000 0.412 92 P HA 0.119 nan 4.420 nan 0.000 0.264 92 P C -1.292 175.893 177.300 -0.192 0.000 1.193 92 P CA 0.394 63.435 63.100 -0.098 0.000 0.763 92 P CB 0.375 31.855 31.700 -0.365 0.000 0.810 93 H N 0.154 119.141 119.070 -0.139 0.000 2.572 93 H HA 0.500 5.057 4.556 0.001 0.000 0.359 93 H C -0.448 174.775 175.328 -0.174 0.000 1.134 93 H CA -0.813 55.145 56.048 -0.151 0.000 1.187 93 H CB 1.139 30.835 29.762 -0.109 0.000 1.597 93 H HN 0.024 nan 8.280 nan 0.000 0.524 94 V N 3.867 123.730 119.914 -0.086 0.000 2.483 94 V HA 0.232 4.352 4.120 0.001 0.000 0.295 94 V C -0.043 175.981 176.094 -0.117 0.000 1.035 94 V CA -0.875 61.351 62.300 -0.123 0.000 0.896 94 V CB 1.492 33.226 31.823 -0.149 0.000 0.986 94 V HN 0.535 nan 8.190 nan 0.000 0.447 95 L N 6.043 127.173 121.223 -0.155 0.000 2.278 95 L HA 0.506 4.846 4.340 0.001 0.000 0.287 95 L C -0.396 176.373 176.870 -0.169 0.000 1.072 95 L CA -0.007 54.724 54.840 -0.182 0.000 0.819 95 L CB 0.320 42.206 42.059 -0.288 0.000 1.176 95 L HN 0.436 nan 8.230 nan 0.000 0.435 96 L N 3.992 125.148 121.223 -0.112 0.000 2.304 96 L HA 0.637 4.978 4.340 0.001 0.000 0.268 96 L C -0.423 176.380 176.870 -0.112 0.000 1.010 96 L CA -0.889 53.903 54.840 -0.080 0.000 0.813 96 L CB 1.828 43.926 42.059 0.064 0.000 1.315 96 L HN 0.425 nan 8.230 nan 0.000 0.445 97 L N 1.473 122.592 121.223 -0.173 0.000 2.313 97 L HA 0.506 4.846 4.340 0.001 0.000 0.283 97 L C -0.461 176.274 176.870 -0.224 0.000 1.013 97 L CA -0.256 54.423 54.840 -0.269 0.000 0.816 97 L CB 1.797 43.533 42.059 -0.538 0.000 1.236 97 L HN 0.643 nan 8.230 nan 0.000 0.419 98 Q N 2.298 122.001 119.800 -0.163 0.000 2.359 98 Q HA 0.626 4.966 4.340 0.001 0.000 0.275 98 Q C -1.063 174.923 176.000 -0.024 0.000 1.082 98 Q CA -0.580 55.036 55.803 -0.312 0.000 0.849 98 Q CB 2.215 30.644 28.738 -0.515 0.000 1.377 98 Q HN 0.571 nan 8.270 nan 0.000 0.452 99 L N 0.525 121.693 121.223 -0.092 0.000 3.944 99 L HA 0.569 4.909 4.340 0.001 0.000 0.198 99 L C 0.864 177.675 176.870 -0.099 0.000 1.162 99 L CA 0.082 54.885 54.840 -0.061 0.000 1.054 99 L CB -1.018 41.017 42.059 -0.040 0.000 1.673 99 L HN 0.621 nan 8.230 nan 0.000 0.737 100 G N 0.318 109.075 108.800 -0.070 0.000 2.484 100 G HA2 0.308 4.269 3.960 0.001 0.000 0.235 100 G HA3 0.308 4.269 3.960 0.001 0.000 0.235 100 G C 0.781 175.608 174.900 -0.122 0.000 1.282 100 G CA 0.468 45.526 45.100 -0.071 0.000 0.857 100 G HN 0.605 nan 8.290 nan 0.000 0.571 101 T N -1.957 112.545 114.554 -0.087 0.000 3.320 101 T HA -0.016 4.334 4.350 0.001 0.000 0.258 101 T C 1.491 176.151 174.700 -0.067 0.000 1.176 101 T CA 1.127 63.175 62.100 -0.086 0.000 1.037 101 T CB -0.414 68.448 68.868 -0.010 0.000 0.958 101 T HN 0.699 nan 8.240 nan 0.000 0.545 102 T N -2.885 111.613 114.554 -0.093 0.000 3.087 102 T HA 0.391 4.742 4.350 0.001 0.000 0.283 102 T C -0.386 174.361 174.700 0.078 0.000 0.956 102 T CA -0.676 61.447 62.100 0.040 0.000 0.894 102 T CB -0.093 68.806 68.868 0.052 0.000 1.160 102 T HN 0.268 nan 8.240 nan 0.000 0.532 103 F N 2.181 121.912 119.950 -0.366 0.000 2.493 103 F HA 0.718 5.246 4.527 0.001 0.000 0.329 103 F C -1.962 173.539 175.800 -0.498 0.000 1.126 103 F CA -2.614 55.236 58.000 -0.250 0.000 0.937 103 F CB 1.196 40.113 39.000 -0.139 0.000 1.146 103 F HN 0.056 nan 8.300 nan 0.000 0.442 104 F N 5.629 125.150 119.950 -0.716 0.000 2.539 104 F HA 0.419 4.946 4.527 0.001 0.000 0.328 104 F C -0.562 174.795 175.800 -0.739 0.000 1.148 104 F CA -0.956 56.709 58.000 -0.558 0.000 0.940 104 F CB 1.780 40.619 39.000 -0.267 0.000 1.194 104 F HN 0.393 nan 8.300 nan 0.000 0.438 105 K N 3.764 123.854 120.400 -0.517 0.000 2.259 105 K HA 0.721 5.041 4.320 0.001 0.000 0.249 105 K C -1.259 175.176 176.600 -0.274 0.000 0.942 105 K CA -0.749 55.285 56.287 -0.421 0.000 0.816 105 K CB 2.063 34.325 32.500 -0.395 0.000 1.155 105 K HN 0.676 nan 8.250 nan 0.000 0.428 106 L N 2.970 124.057 121.223 -0.226 0.000 2.452 106 L HA 0.286 4.627 4.340 0.001 0.000 0.267 106 L C -1.820 174.919 176.870 -0.219 0.000 1.188 106 L CA -2.032 52.685 54.840 -0.205 0.000 0.821 106 L CB 0.621 42.573 42.059 -0.179 0.000 1.102 106 L HN 0.662 nan 8.230 nan 0.000 0.470 107 P HA 0.287 nan 4.420 nan 0.000 0.276 107 P C -0.174 177.007 177.300 -0.198 0.000 1.230 107 P CA 0.177 63.138 63.100 -0.232 0.000 0.776 107 P CB 1.328 32.874 31.700 -0.256 0.000 0.888 108 G N 0.568 109.266 108.800 -0.170 0.000 2.350 108 G HA2 0.483 4.444 3.960 0.001 0.000 0.282 108 G HA3 0.483 4.444 3.960 0.001 0.000 0.282 108 G C -0.895 173.948 174.900 -0.096 0.000 1.314 108 G CA 0.046 45.064 45.100 -0.137 0.000 0.915 108 G HN 0.813 nan 8.290 nan 0.000 0.499 109 G N -1.399 107.357 108.800 -0.073 0.000 2.348 109 G HA2 0.604 4.565 3.960 0.001 0.000 0.296 109 G HA3 0.604 4.565 3.960 0.001 0.000 0.296 109 G C -1.272 173.609 174.900 -0.033 0.000 1.258 109 G CA -0.018 45.055 45.100 -0.045 0.000 0.868 109 G HN 0.868 nan 8.290 nan 0.000 0.488 110 E N -0.190 120.002 120.200 -0.012 0.000 2.373 110 E HA 0.528 4.879 4.350 0.001 0.000 0.263 110 E C -0.054 176.548 176.600 0.003 0.000 1.073 110 E CA -0.320 56.082 56.400 0.003 0.000 0.894 110 E CB 1.555 31.268 29.700 0.022 0.000 1.008 110 E HN 0.342 nan 8.360 nan 0.000 0.420 111 L N 2.019 123.249 121.223 0.011 0.000 2.421 111 L HA 0.263 4.604 4.340 0.001 0.000 0.263 111 L C 0.163 177.047 176.870 0.023 0.000 1.122 111 L CA -0.937 53.910 54.840 0.011 0.000 0.804 111 L CB 0.617 42.685 42.059 0.014 0.000 1.150 111 L HN 0.462 nan 8.230 nan 0.000 0.457 112 N N 1.479 120.190 118.700 0.019 0.000 2.472 112 N HA 0.258 4.999 4.740 0.001 0.000 0.277 112 N C -2.433 173.093 175.510 0.027 0.000 1.081 112 N CA -1.588 51.476 53.050 0.023 0.000 0.973 112 N CB 0.609 39.107 38.487 0.019 0.000 1.105 112 N HN 0.225 nan 8.380 nan 0.000 0.470 113 P HA -0.061 nan 4.420 nan 0.000 0.259 113 P C 0.905 178.222 177.300 0.027 0.000 1.155 113 P CA 1.126 64.244 63.100 0.031 0.000 0.759 113 P CB 0.161 31.875 31.700 0.024 0.000 0.753 114 G N 1.903 110.722 108.800 0.032 0.000 2.225 114 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 114 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 114 G C 0.267 175.183 174.900 0.027 0.000 0.988 114 G CA 0.216 45.333 45.100 0.029 0.000 0.625 114 G HN 0.649 nan 8.290 nan 0.000 0.527 115 E N 1.076 121.290 120.200 0.024 0.000 2.392 115 E HA 0.379 4.730 4.350 0.001 0.000 0.264 115 E C 0.256 176.864 176.600 0.014 0.000 1.024 115 E CA -0.067 56.342 56.400 0.016 0.000 0.903 115 E CB 0.261 29.966 29.700 0.009 0.000 0.963 115 E HN 0.335 nan 8.360 nan 0.000 0.432 116 D N 2.998 123.401 120.400 0.005 0.000 2.424 116 D HA -0.049 4.592 4.640 0.001 0.000 0.244 116 D C 0.701 176.985 176.300 -0.027 0.000 1.134 116 D CA 0.330 54.329 54.000 -0.001 0.000 0.881 116 D CB 0.851 41.646 40.800 -0.007 0.000 1.191 116 D HN 0.490 nan 8.370 nan 0.000 0.445 117 E N 1.729 121.916 120.200 -0.022 0.000 2.021 117 E HA -0.223 4.127 4.350 0.001 0.000 0.200 117 E C 1.931 178.401 176.600 -0.216 0.000 1.015 117 E CA 1.358 57.720 56.400 -0.064 0.000 0.824 117 E CB -0.025 29.691 29.700 0.025 0.000 0.762 117 E HN 0.383 nan 8.360 nan 0.000 0.454 118 V N 1.327 121.085 119.914 -0.259 0.000 2.244 118 V HA -0.258 3.863 4.120 0.001 0.000 0.244 118 V C 2.110 178.083 176.094 -0.200 0.000 1.042 118 V CA 2.053 64.145 62.300 -0.347 0.000 1.006 118 V CB -0.613 31.056 31.823 -0.258 0.000 0.641 118 V HN 0.264 nan 8.190 nan 0.000 0.446 119 E N 0.408 120.544 120.200 -0.106 0.000 2.065 119 E HA -0.250 4.100 4.350 0.001 0.000 0.201 119 E C 2.289 178.851 176.600 -0.064 0.000 1.016 119 E CA 1.512 57.880 56.400 -0.054 0.000 0.818 119 E CB -0.730 28.955 29.700 -0.024 0.000 0.749 119 E HN 0.642 nan 8.360 nan 0.000 0.453 120 G N 1.727 110.482 108.800 -0.075 0.000 2.599 120 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 120 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 120 G C 1.514 176.354 174.900 -0.100 0.000 1.193 120 G CA 1.207 46.266 45.100 -0.069 0.000 0.778 120 G HN 0.163 nan 8.290 nan 0.000 0.589 121 L N 0.951 122.072 121.223 -0.170 0.000 1.970 121 L HA -0.044 4.297 4.340 0.001 0.000 0.212 121 L C 2.798 179.534 176.870 -0.223 0.000 1.071 121 L CA 2.337 57.047 54.840 -0.217 0.000 0.751 121 L CB -0.909 40.956 42.059 -0.323 0.000 0.889 121 L HN 0.264 nan 8.230 nan 0.000 0.432 122 K N -0.665 119.623 120.400 -0.187 0.000 2.032 122 K HA -0.328 3.993 4.320 0.001 0.000 0.218 122 K C 2.173 178.785 176.600 0.019 0.000 1.054 122 K CA 2.356 58.595 56.287 -0.079 0.000 0.941 122 K CB -0.541 32.015 32.500 0.093 0.000 0.720 122 K HN 0.400 nan 8.250 nan 0.000 0.449 123 R N 1.407 121.921 120.500 0.023 0.000 2.154 123 R HA -0.229 4.111 4.340 0.001 0.000 0.236 123 R C 2.316 178.628 176.300 0.021 0.000 1.121 123 R CA 2.152 58.275 56.100 0.038 0.000 0.915 123 R CB -0.719 29.589 30.300 0.013 0.000 0.856 123 R HN 0.187 nan 8.270 nan 0.000 0.431 124 L N 0.233 121.435 121.223 -0.036 0.000 2.079 124 L HA -0.247 4.093 4.340 0.001 0.000 0.210 124 L C 2.884 179.714 176.870 -0.066 0.000 1.081 124 L CA 1.450 56.261 54.840 -0.048 0.000 0.752 124 L CB -0.397 41.616 42.059 -0.077 0.000 0.896 124 L HN 0.433 nan 8.230 nan 0.000 0.433 125 M N -0.581 118.922 119.600 -0.163 0.000 2.091 125 M HA -0.176 4.304 4.480 0.001 0.000 0.259 125 M C 2.484 178.855 176.300 0.119 0.000 1.076 125 M CA 2.433 57.585 55.300 -0.245 0.000 1.111 125 M CB -1.362 30.696 32.600 -0.904 0.000 1.291 125 M HN 0.317 nan 8.290 nan 0.000 0.417 126 T N -0.153 114.645 114.554 0.407 0.000 2.699 126 T HA -0.238 4.112 4.350 0.001 0.000 0.268 126 T C 1.584 176.422 174.700 0.230 0.000 1.036 126 T CA 1.884 64.274 62.100 0.484 0.000 1.147 126 T CB -0.674 68.442 68.868 0.414 0.000 0.862 126 T HN 0.525 nan 8.240 nan 0.000 0.446 127 E N 0.425 120.711 120.200 0.143 0.000 2.130 127 E HA -0.173 4.178 4.350 0.001 0.000 0.196 127 E C 1.947 178.598 176.600 0.085 0.000 0.998 127 E CA 1.101 57.554 56.400 0.088 0.000 0.806 127 E CB -0.126 29.605 29.700 0.052 0.000 0.738 127 E HN 0.467 nan 8.360 nan 0.000 0.459 128 I N 0.141 120.761 120.570 0.082 0.000 3.854 128 I HA 0.083 4.254 4.170 0.001 0.000 0.312 128 I C -0.280 175.901 176.117 0.107 0.000 1.273 128 I CA 0.270 61.606 61.300 0.060 0.000 1.298 128 I CB 0.586 38.578 38.000 -0.014 0.000 1.071 128 I HN 0.062 nan 8.210 nan 0.000 0.428 129 L N 0.910 122.254 121.223 0.201 0.000 2.470 129 L HA 0.461 4.801 4.340 0.001 0.000 0.256 129 L C 0.215 177.295 176.870 0.350 0.000 1.357 129 L CA -0.147 54.886 54.840 0.322 0.000 0.902 129 L CB 0.833 43.176 42.059 0.474 0.000 1.121 129 L HN -0.057 nan 8.230 nan 0.000 0.507 130 G N 0.531 109.454 108.800 0.205 0.000 2.504 130 G HA2 0.555 4.516 3.960 0.001 0.000 0.288 130 G HA3 0.555 4.516 3.960 0.001 0.000 0.288 130 G C -0.173 174.741 174.900 0.024 0.000 1.182 130 G CA -0.563 44.608 45.100 0.119 0.000 0.894 130 G HN 0.320 nan 8.290 nan 0.000 0.521 131 R N 0.864 121.334 120.500 -0.051 0.000 2.587 131 R HA 0.126 4.466 4.340 0.001 0.000 0.283 131 R C 0.860 177.117 176.300 -0.072 0.000 1.472 131 R CA -0.374 55.667 56.100 -0.099 0.000 1.578 131 R CB 1.029 31.213 30.300 -0.193 0.000 1.130 131 R HN 0.563 nan 8.270 nan 0.000 0.602 132 Q N 0.219 119.997 119.800 -0.038 0.000 2.082 132 Q HA -0.211 4.130 4.340 0.001 0.000 0.211 132 Q C 0.300 176.272 176.000 -0.047 0.000 1.002 132 Q CA 1.748 57.533 55.803 -0.031 0.000 0.868 132 Q CB -0.068 28.660 28.738 -0.018 0.000 0.931 132 Q HN 0.478 nan 8.270 nan 0.000 0.414 139 W N 0.361 121.665 121.300 0.006 0.000 2.632 139 W HA 0.684 5.344 4.660 0.001 0.000 0.328 139 W C -0.909 175.614 176.519 0.007 0.000 1.044 139 W CA -1.080 56.272 57.345 0.012 0.000 1.225 139 W CB 2.270 31.729 29.460 -0.001 0.000 1.396 139 W HN 0.252 nan 8.180 nan 0.000 0.499 140 V N 5.151 125.242 119.914 0.295 0.000 2.487 140 V HA 0.517 4.637 4.120 0.001 0.000 0.298 140 V C -0.379 175.794 176.094 0.131 0.000 1.028 140 V CA -0.909 61.492 62.300 0.167 0.000 0.860 140 V CB 1.559 33.461 31.823 0.131 0.000 0.991 140 V HN 0.421 nan 8.190 nan 0.000 0.427 141 I N 4.052 124.670 120.570 0.081 0.000 2.576 141 I HA 0.402 4.573 4.170 0.001 0.000 0.279 141 I C -0.735 175.421 176.117 0.064 0.000 1.114 141 I CA -0.076 61.254 61.300 0.050 0.000 1.076 141 I CB 1.840 39.809 38.000 -0.051 0.000 1.212 141 I HN 0.485 nan 8.210 nan 0.000 0.472 142 D N 2.995 123.458 120.400 0.105 0.000 2.513 142 D HA 0.210 4.851 4.640 0.001 0.000 0.222 142 D C -0.313 176.089 176.300 0.170 0.000 1.210 142 D CA 0.284 54.355 54.000 0.119 0.000 0.825 142 D CB 0.890 41.745 40.800 0.092 0.000 1.037 142 D HN 0.352 nan 8.370 nan 0.000 0.506 143 D N 0.529 121.066 120.400 0.228 0.000 2.787 143 D HA 0.159 4.799 4.640 0.001 0.000 0.246 143 D C -0.806 175.651 176.300 0.261 0.000 1.150 143 D CA -0.401 53.744 54.000 0.242 0.000 0.864 143 D CB 2.875 43.827 40.800 0.252 0.000 1.481 143 D HN -0.028 nan 8.370 nan 0.000 0.509 144 C N 4.402 123.768 119.300 0.111 0.000 2.273 144 C HA 0.478 4.938 4.460 0.001 0.000 0.328 144 C C 1.767 176.705 174.990 -0.088 0.000 1.275 144 C CA -0.505 58.383 59.018 -0.216 0.000 1.704 144 C CB -1.268 26.317 27.740 -0.260 0.000 2.326 144 C HN 0.710 nan 8.230 nan 0.000 0.517 145 I N 3.929 124.432 120.570 -0.111 0.000 3.526 145 I HA 0.513 4.683 4.170 0.001 0.000 0.294 145 I C 0.763 176.875 176.117 -0.008 0.000 1.229 145 I CA 0.445 61.768 61.300 0.038 0.000 1.408 145 I CB 0.027 38.117 38.000 0.151 0.000 1.127 145 I HN 0.686 nan 8.210 nan 0.000 0.439 146 G N 0.636 109.385 108.800 -0.086 0.000 2.645 146 G HA2 0.516 4.476 3.960 0.001 0.000 0.292 146 G HA3 0.516 4.476 3.960 0.001 0.000 0.292 146 G C -2.013 172.823 174.900 -0.107 0.000 1.415 146 G CA -0.618 44.464 45.100 -0.029 0.000 0.785 146 G HN 0.121 nan 8.290 nan 0.000 0.483 147 N N -0.798 117.834 118.700 -0.114 0.000 2.452 147 N HA 0.365 5.105 4.740 0.001 0.000 0.277 147 N C -2.136 173.088 175.510 -0.477 0.000 1.078 147 N CA -0.341 52.506 53.050 -0.337 0.000 0.947 147 N CB 2.237 40.413 38.487 -0.520 0.000 1.655 147 N HN 0.493 nan 8.380 nan 0.000 0.490 148 W N 1.504 122.428 121.300 -0.627 0.000 2.998 148 W HA 0.556 5.217 4.660 0.001 0.000 0.335 148 W C -0.688 175.605 176.519 -0.376 0.000 1.110 148 W CA -0.601 56.504 57.345 -0.401 0.000 1.230 148 W CB 1.200 30.534 29.460 -0.210 0.000 1.405 148 W HN 0.229 nan 8.180 nan 0.000 0.493 149 W N 2.532 123.966 121.300 0.224 0.000 2.606 149 W HA 0.505 5.165 4.660 0.001 0.000 0.332 149 W C 0.056 176.655 176.519 0.133 0.000 1.052 149 W CA -1.264 56.180 57.345 0.165 0.000 1.223 149 W CB 1.954 31.452 29.460 0.063 0.000 1.383 149 W HN 0.099 nan 8.180 nan 0.000 0.524 150 R N 4.712 125.389 120.500 0.295 0.000 2.233 150 R HA 0.172 4.513 4.340 0.001 0.000 0.334 150 R C -1.369 174.986 176.300 0.093 0.000 1.037 150 R CA -1.428 54.777 56.100 0.175 0.000 0.920 150 R CB 1.115 31.490 30.300 0.124 0.000 1.137 150 R HN 0.089 nan 8.270 nan 0.000 0.492 151 P HA -0.094 nan 4.420 nan 0.000 0.220 151 P C -0.551 176.683 177.300 -0.110 0.000 1.148 151 P CA 1.044 64.157 63.100 0.022 0.000 0.803 151 P CB 0.376 32.136 31.700 0.100 0.000 0.782 152 N N -1.573 117.056 118.700 -0.119 0.000 3.157 152 N HA 0.248 4.988 4.740 0.001 0.000 0.291 152 N C -0.481 174.845 175.510 -0.307 0.000 1.515 152 N CA -0.702 52.192 53.050 -0.260 0.000 0.807 152 N CB 0.098 38.532 38.487 -0.088 0.000 1.672 152 N HN -0.210 nan 8.380 nan 0.000 0.592 153 F N 1.147 121.050 119.950 -0.079 0.000 2.869 153 F HA 0.256 4.784 4.527 0.001 0.000 0.298 153 F C 0.806 176.214 175.800 -0.655 0.000 1.235 153 F CA 0.134 58.062 58.000 -0.120 0.000 1.402 153 F CB -0.434 38.510 39.000 -0.093 0.000 1.142 153 F HN 0.073 nan 8.300 nan 0.000 0.529 154 E N -0.045 119.993 120.200 -0.270 0.000 2.370 154 E HA 0.282 4.633 4.350 0.001 0.000 0.259 154 E C -1.756 174.911 176.600 0.112 0.000 0.947 154 E CA -2.058 54.126 56.400 -0.360 0.000 0.809 154 E CB 0.983 30.609 29.700 -0.123 0.000 1.300 154 E HN -0.144 nan 8.360 nan 0.000 0.419 155 P HA -0.033 nan 4.420 nan 0.000 0.216 155 P C -2.215 175.155 177.300 0.117 0.000 1.153 155 P CA 1.029 64.288 63.100 0.266 0.000 0.848 155 P CB -1.010 30.782 31.700 0.155 0.000 0.787 156 P HA 0.027 nan 4.420 nan 0.000 0.264 156 P C -0.514 176.687 177.300 -0.164 0.000 1.183 156 P CA 0.987 64.024 63.100 -0.105 0.000 0.763 156 P CB 0.114 31.831 31.700 0.028 0.000 0.807 157 Q N 1.785 121.364 119.800 -0.368 0.000 2.372 157 Q HA 0.567 4.907 4.340 0.001 0.000 0.273 157 Q C -1.188 174.581 176.000 -0.384 0.000 1.078 157 Q CA -0.574 55.130 55.803 -0.166 0.000 0.806 157 Q CB 2.012 30.763 28.738 0.022 0.000 1.332 157 Q HN 0.408 nan 8.270 nan 0.000 0.435 158 Y N 0.340 120.731 120.300 0.152 0.000 2.545 158 Y HA 0.357 4.908 4.550 0.001 0.000 0.348 158 Y C -1.882 173.784 175.900 -0.391 0.000 1.002 158 Y CA -2.425 55.545 58.100 -0.215 0.000 1.039 158 Y CB 1.585 39.718 38.460 -0.545 0.000 1.271 158 Y HN 0.490 nan 8.280 nan 0.000 0.467 159 P HA 0.009 nan 4.420 nan 0.000 0.258 159 P C -1.355 175.939 177.300 -0.010 0.000 1.403 159 P CA 0.761 63.358 63.100 -0.839 0.000 0.826 159 P CB -0.456 30.546 31.700 -1.164 0.000 1.414 160 Y N -3.314 117.209 120.300 0.371 0.000 2.641 160 Y HA 0.540 5.091 4.550 0.001 0.000 0.333 160 Y C -0.914 174.951 175.900 -0.058 0.000 1.174 160 Y CA -1.787 56.406 58.100 0.154 0.000 1.057 160 Y CB 0.422 38.870 38.460 -0.019 0.000 1.322 160 Y HN -0.381 nan 8.280 nan 0.000 0.457 161 I N 3.606 124.050 120.570 -0.211 0.000 2.297 161 I HA 0.359 4.530 4.170 0.001 0.000 0.291 161 I C -2.281 173.765 176.117 -0.118 0.000 1.033 161 I CA -1.812 59.328 61.300 -0.266 0.000 1.253 161 I CB 0.805 38.451 38.000 -0.589 0.000 1.396 161 I HN 0.386 nan 8.210 nan 0.000 0.476 162 P HA 0.043 nan 4.420 nan 0.000 0.268 162 P C 0.609 177.779 177.300 -0.217 0.000 1.208 162 P CA -0.176 62.844 63.100 -0.133 0.000 0.777 162 P CB 0.855 32.450 31.700 -0.176 0.000 0.875 163 A N 2.148 124.894 122.820 -0.123 0.000 2.070 163 A HA -0.202 4.119 4.320 0.001 0.000 0.220 163 A C 1.648 179.198 177.584 -0.057 0.000 1.159 163 A CA 1.466 53.450 52.037 -0.090 0.000 0.656 163 A CB -1.253 17.717 19.000 -0.050 0.000 0.800 163 A HN 0.796 nan 8.150 nan 0.000 0.453 164 H N -1.918 117.108 119.070 -0.073 0.000 2.539 164 H HA 0.258 4.815 4.556 0.001 0.000 0.269 164 H C -0.100 175.196 175.328 -0.053 0.000 0.980 164 H CA -0.207 55.807 56.048 -0.057 0.000 1.152 164 H CB -0.272 29.460 29.762 -0.049 0.000 1.407 164 H HN 0.259 nan 8.280 nan 0.000 0.564 165 I N 3.327 123.634 120.570 -0.438 0.000 2.321 165 I HA 0.059 4.229 4.170 0.001 0.000 0.291 165 I C 1.261 177.265 176.117 -0.189 0.000 0.998 165 I CA -0.094 61.016 61.300 -0.317 0.000 1.227 165 I CB 1.573 39.346 38.000 -0.379 0.000 1.368 165 I HN 0.191 nan 8.210 nan 0.000 0.466 166 T N 2.031 116.518 114.554 -0.112 0.000 2.978 166 T HA 0.241 4.592 4.350 0.001 0.000 0.248 166 T C 0.704 175.375 174.700 -0.050 0.000 1.018 166 T CA 0.057 62.110 62.100 -0.079 0.000 1.026 166 T CB 0.424 69.269 68.868 -0.038 0.000 1.032 166 T HN 0.442 nan 8.240 nan 0.000 0.485 167 K N 2.679 123.061 120.400 -0.029 0.000 2.664 167 K HA 0.431 4.752 4.320 0.001 0.000 0.234 167 K C -3.166 173.424 176.600 -0.016 0.000 0.980 167 K CA -1.634 54.676 56.287 0.038 0.000 0.996 167 K CB 2.231 34.815 32.500 0.140 0.000 1.190 167 K HN 0.183 nan 8.250 nan 0.000 0.479 168 P HA 0.202 nan 4.420 nan 0.000 0.282 168 P C 0.168 177.430 177.300 -0.064 0.000 1.249 168 P CA -0.680 62.389 63.100 -0.053 0.000 0.806 168 P CB 1.104 32.836 31.700 0.054 0.000 0.984 169 K N 0.920 121.152 120.400 -0.279 0.000 1.973 169 K HA -0.040 4.280 4.320 0.001 0.000 0.210 169 K C 0.773 177.406 176.600 0.054 0.000 1.045 169 K CA 1.416 57.467 56.287 -0.392 0.000 0.937 169 K CB -0.274 31.754 32.500 -0.786 0.000 0.721 169 K HN 0.570 nan 8.250 nan 0.000 0.438 170 E N 0.201 120.459 120.200 0.097 0.000 2.221 170 E HA 0.143 4.494 4.350 0.001 0.000 0.268 170 E C -1.162 175.598 176.600 0.267 0.000 0.933 170 E CA -0.427 56.081 56.400 0.179 0.000 0.809 170 E CB 1.225 30.998 29.700 0.123 0.000 1.190 170 E HN 0.263 nan 8.360 nan 0.000 0.406 171 H N 3.814 122.944 119.070 0.101 0.000 3.036 171 H HA 0.255 4.812 4.556 0.001 0.000 0.295 171 H C -1.107 174.160 175.328 -0.102 0.000 1.124 171 H CA -0.722 55.321 56.048 -0.007 0.000 1.507 171 H CB 0.807 30.638 29.762 0.115 0.000 1.591 171 H HN 0.320 nan 8.280 nan 0.000 0.510 172 K N 4.058 124.339 120.400 -0.198 0.000 2.270 172 K HA 0.156 4.476 4.320 0.001 0.000 0.276 172 K C -0.762 175.587 176.600 -0.419 0.000 1.023 172 K CA -0.331 55.800 56.287 -0.259 0.000 0.955 172 K CB 0.804 33.216 32.500 -0.146 0.000 0.975 172 K HN 0.520 nan 8.250 nan 0.000 0.471 173 K N 4.738 124.934 120.400 -0.340 0.000 2.541 173 K HA 0.319 4.640 4.320 0.001 0.000 0.250 173 K C -1.495 174.963 176.600 -0.237 0.000 0.950 173 K CA -0.524 55.568 56.287 -0.325 0.000 0.805 173 K CB 0.854 33.168 32.500 -0.310 0.000 1.166 173 K HN 0.455 nan 8.250 nan 0.000 0.430 174 L N 4.808 125.821 121.223 -0.350 0.000 2.325 174 L HA 0.601 4.942 4.340 0.001 0.000 0.278 174 L C -0.826 175.748 176.870 -0.493 0.000 1.023 174 L CA -0.860 53.835 54.840 -0.241 0.000 0.811 174 L CB 0.924 42.908 42.059 -0.125 0.000 1.249 174 L HN 0.527 nan 8.230 nan 0.000 0.431 175 F N 1.937 121.856 119.950 -0.051 0.000 2.577 175 F HA 0.431 4.959 4.527 0.001 0.000 0.318 175 F C -0.284 175.487 175.800 -0.049 0.000 1.065 175 F CA -0.912 57.069 58.000 -0.032 0.000 0.929 175 F CB 1.821 40.792 39.000 -0.048 0.000 1.237 175 F HN 0.150 nan 8.300 nan 0.000 0.468 176 L N 3.239 124.550 121.223 0.147 0.000 2.315 176 L HA 0.450 4.791 4.340 0.001 0.000 0.283 176 L C -0.711 176.185 176.870 0.044 0.000 1.089 176 L CA -0.269 54.579 54.840 0.014 0.000 0.833 176 L CB 0.528 42.512 42.059 -0.125 0.000 1.170 176 L HN 0.358 nan 8.230 nan 0.000 0.442 177 V N 6.361 126.279 119.914 0.008 0.000 2.334 177 V HA 0.255 4.375 4.120 0.001 0.000 0.267 177 V C 0.252 176.385 176.094 0.064 0.000 1.040 177 V CA -0.715 61.602 62.300 0.029 0.000 0.866 177 V CB 0.817 32.620 31.823 -0.034 0.000 1.019 177 V HN 0.748 nan 8.190 nan 0.000 0.468 178 Q N 5.197 125.053 119.800 0.093 0.000 2.364 178 Q HA 0.443 4.783 4.340 0.001 0.000 0.267 178 Q C -0.693 175.422 176.000 0.192 0.000 0.999 178 Q CA -0.037 55.833 55.803 0.110 0.000 0.886 178 Q CB 1.481 30.282 28.738 0.104 0.000 1.243 178 Q HN 0.539 nan 8.270 nan 0.000 0.415 179 L N 1.500 122.853 121.223 0.216 0.000 2.322 179 L HA 0.279 4.620 4.340 0.001 0.000 0.269 179 L C 0.469 177.564 176.870 0.375 0.000 1.012 179 L CA -1.091 53.931 54.840 0.304 0.000 0.815 179 L CB 1.678 43.891 42.059 0.257 0.000 1.295 179 L HN 0.499 nan 8.230 nan 0.000 0.438 180 Q N 0.759 120.742 119.800 0.305 0.000 2.443 180 Q HA -0.029 4.311 4.340 0.001 0.000 0.232 180 Q C 0.774 176.863 176.000 0.149 0.000 1.026 180 Q CA 0.143 56.058 55.803 0.187 0.000 0.924 180 Q CB 0.732 29.491 28.738 0.035 0.000 1.256 180 Q HN 0.608 nan 8.270 nan 0.000 0.519 181 E N 0.732 120.765 120.200 -0.278 0.000 2.147 181 E HA -0.204 4.146 4.350 0.001 0.000 0.199 181 E C -0.461 175.734 176.600 -0.674 0.000 1.005 181 E CA 1.452 57.265 56.400 -0.978 0.000 0.810 181 E CB 0.324 29.569 29.700 -0.758 0.000 0.736 181 E HN 0.464 nan 8.360 nan 0.000 0.460 182 K N -1.844 118.308 120.400 -0.414 0.000 2.575 182 K HA 0.750 5.071 4.320 0.001 0.000 0.279 182 K C -1.369 175.112 176.600 -0.198 0.000 0.969 182 K CA -0.622 55.348 56.287 -0.530 0.000 0.868 182 K CB 1.993 34.207 32.500 -0.477 0.000 1.457 182 K HN 0.025 nan 8.250 nan 0.000 0.426 183 A N 0.500 123.250 122.820 -0.118 0.000 2.540 183 A HA 0.640 4.960 4.320 0.001 0.000 0.291 183 A C -2.298 175.129 177.584 -0.262 0.000 1.083 183 A CA -0.813 51.105 52.037 -0.198 0.000 0.650 183 A CB 1.296 20.115 19.000 -0.301 0.000 1.292 183 A HN 0.580 nan 8.150 nan 0.000 0.435 184 L N -0.300 120.684 121.223 -0.399 0.000 2.334 184 L HA 0.930 5.271 4.340 0.001 0.000 0.273 184 L C -1.740 174.843 176.870 -0.480 0.000 1.013 184 L CA -0.544 54.124 54.840 -0.285 0.000 0.816 184 L CB 1.251 43.217 42.059 -0.154 0.000 1.278 184 L HN 0.507 nan 8.230 nan 0.000 0.431 185 F N 3.919 123.944 119.950 0.125 0.000 2.577 185 F HA 0.668 5.196 4.527 0.001 0.000 0.344 185 F C 0.475 176.376 175.800 0.169 0.000 1.145 185 F CA -0.598 57.495 58.000 0.155 0.000 0.996 185 F CB 1.396 40.508 39.000 0.187 0.000 1.248 185 F HN 0.665 nan 8.300 nan 0.000 0.447 186 A N 2.505 125.486 122.820 0.269 0.000 2.462 186 A HA 0.596 4.917 4.320 0.001 0.000 0.243 186 A C -0.479 177.251 177.584 0.243 0.000 1.076 186 A CA -0.156 52.012 52.037 0.217 0.000 0.773 186 A CB 0.343 19.426 19.000 0.139 0.000 1.010 186 A HN 0.553 nan 8.150 nan 0.000 0.493 187 V N 5.282 125.335 119.914 0.233 0.000 2.462 187 V HA 0.267 4.388 4.120 0.001 0.000 0.288 187 V C -2.514 173.674 176.094 0.156 0.000 1.020 187 V CA -1.444 60.969 62.300 0.188 0.000 0.857 187 V CB 1.742 33.664 31.823 0.165 0.000 1.013 187 V HN 0.788 nan 8.190 nan 0.000 0.431 188 P HA -0.075 nan 4.420 nan 0.000 0.257 188 P C 1.061 178.388 177.300 0.044 0.000 1.162 188 P CA 0.405 63.563 63.100 0.097 0.000 0.762 188 P CB 0.491 32.293 31.700 0.170 0.000 0.753 189 K N 5.412 125.806 120.400 -0.010 0.000 2.148 189 K HA -0.338 3.983 4.320 0.001 0.000 0.213 189 K C 1.008 177.557 176.600 -0.085 0.000 1.050 189 K CA 2.578 58.849 56.287 -0.027 0.000 0.932 189 K CB -0.510 31.962 32.500 -0.046 0.000 0.717 189 K HN 0.415 nan 8.250 nan 0.000 0.462 190 N N -0.474 118.102 118.700 -0.206 0.000 2.573 190 N HA -0.122 4.619 4.740 0.001 0.000 0.187 190 N C -0.411 174.861 175.510 -0.396 0.000 1.107 190 N CA 0.819 53.673 53.050 -0.327 0.000 0.918 190 N CB -0.414 37.788 38.487 -0.476 0.000 0.966 190 N HN 0.358 nan 8.380 nan 0.000 0.448 191 Y N 0.182 120.430 120.300 -0.086 0.000 2.393 191 Y HA 0.403 4.954 4.550 0.001 0.000 0.341 191 Y C 0.098 175.902 175.900 -0.160 0.000 0.988 191 Y CA -1.242 56.789 58.100 -0.113 0.000 1.078 191 Y CB 1.805 40.201 38.460 -0.106 0.000 1.203 191 Y HN -0.306 nan 8.280 nan 0.000 0.453 192 K N 3.506 123.906 120.400 -0.001 0.000 2.213 192 K HA 0.357 4.677 4.320 0.001 0.000 0.270 192 K C -1.280 175.218 176.600 -0.170 0.000 1.002 192 K CA -0.937 55.261 56.287 -0.149 0.000 0.868 192 K CB 1.664 34.089 32.500 -0.126 0.000 1.093 192 K HN 0.363 nan 8.250 nan 0.000 0.454 193 L N 5.344 126.391 121.223 -0.293 0.000 2.282 193 L HA 0.164 4.504 4.340 0.001 0.000 0.287 193 L C -0.496 176.270 176.870 -0.172 0.000 1.075 193 L CA -0.367 54.328 54.840 -0.242 0.000 0.839 193 L CB 0.392 42.281 42.059 -0.283 0.000 1.219 193 L HN 0.417 nan 8.230 nan 0.000 0.434 194 V N 2.322 122.187 119.914 -0.081 0.000 2.997 194 V HA 0.933 5.053 4.120 0.001 0.000 0.311 194 V C 0.382 176.462 176.094 -0.024 0.000 1.066 194 V CA -0.341 61.955 62.300 -0.007 0.000 1.039 194 V CB 1.208 33.102 31.823 0.118 0.000 1.081 194 V HN 0.912 nan 8.190 nan 0.000 0.467 195 A N 1.951 124.770 122.820 -0.001 0.000 2.709 195 A HA 0.835 5.156 4.320 0.001 0.000 0.332 195 A C 0.231 177.857 177.584 0.070 0.000 1.241 195 A CA -0.069 51.967 52.037 -0.002 0.000 0.782 195 A CB 0.029 19.009 19.000 -0.033 0.000 1.109 195 A HN 1.886 nan 8.150 nan 0.000 0.472 196 A N 4.336 127.140 122.820 -0.026 0.000 2.450 196 A HA 0.635 4.955 4.320 0.001 0.000 0.255 196 A C -2.206 175.213 177.584 -0.276 0.000 1.096 196 A CA -1.090 50.855 52.037 -0.154 0.000 0.778 196 A CB -0.210 18.601 19.000 -0.314 0.000 1.031 196 A HN 0.538 nan 8.150 nan 0.000 0.494 197 P HA 0.152 nan 4.420 nan 0.000 0.274 197 P C 0.916 177.715 177.300 -0.836 0.000 1.237 197 P CA -0.423 61.982 63.100 -1.158 0.000 0.793 197 P CB 0.745 31.777 31.700 -1.113 0.000 0.977 198 L N 1.314 122.157 121.223 -0.633 0.000 1.970 198 L HA -0.200 4.140 4.340 0.001 0.000 0.212 198 L C 2.679 179.372 176.870 -0.296 0.000 1.071 198 L CA 2.039 56.668 54.840 -0.351 0.000 0.751 198 L CB -1.259 40.702 42.059 -0.165 0.000 0.889 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 F N -0.155 119.719 119.950 -0.126 0.000 2.271 199 F HA -0.200 4.327 4.527 0.001 0.000 0.302 199 F C 2.293 178.054 175.800 -0.065 0.000 1.063 199 F CA 1.113 59.075 58.000 -0.063 0.000 1.362 199 F CB -0.618 38.340 39.000 -0.069 0.000 1.060 199 F HN 0.066 nan 8.300 nan 0.000 0.521 200 E N 1.466 121.343 120.200 -0.539 0.000 2.150 200 E HA -0.087 4.264 4.350 0.001 0.000 0.193 200 E C 2.082 178.435 176.600 -0.411 0.000 0.985 200 E CA 1.056 57.239 56.400 -0.362 0.000 0.814 200 E CB -0.139 29.232 29.700 -0.549 0.000 0.752 200 E HN 0.623 nan 8.360 nan 0.000 0.466 201 L N -0.683 120.272 121.223 -0.448 0.000 2.354 201 L HA 0.042 4.382 4.340 0.001 0.000 0.212 201 L C 1.086 177.862 176.870 -0.157 0.000 1.091 201 L CA -0.169 54.388 54.840 -0.471 0.000 0.828 201 L CB -0.323 41.479 42.059 -0.429 0.000 0.973 201 L HN 0.020 nan 8.230 nan 0.000 0.461 202 Y N 2.649 122.866 120.300 -0.139 0.000 2.717 202 Y HA -0.153 4.397 4.550 0.001 0.000 0.330 202 Y C 1.064 176.957 175.900 -0.011 0.000 1.217 202 Y CA 0.394 58.469 58.100 -0.042 0.000 1.506 202 Y CB 0.057 38.522 38.460 0.007 0.000 1.268 202 Y HN 0.178 nan 8.280 nan 0.000 0.561 203 D N 2.952 122.945 120.400 -0.679 0.000 2.955 203 D HA -0.297 4.344 4.640 0.001 0.000 0.226 203 D C -0.611 175.596 176.300 -0.155 0.000 1.178 203 D CA 1.411 55.143 54.000 -0.447 0.000 0.808 203 D CB -1.289 39.255 40.800 -0.426 0.000 1.099 203 D HN 0.626 nan 8.370 nan 0.000 0.421 204 N N -0.887 117.755 118.700 -0.096 0.000 2.699 204 N HA 0.478 5.219 4.740 0.001 0.000 0.317 204 N C 1.038 176.585 175.510 0.062 0.000 1.661 204 N CA 0.487 53.541 53.050 0.007 0.000 0.979 204 N CB 0.048 38.549 38.487 0.024 0.000 1.329 204 N HN 0.199 nan 8.380 nan 0.000 0.497 205 A N 1.081 123.911 122.820 0.016 0.000 1.933 205 A HA 0.007 4.327 4.320 0.001 0.000 0.218 205 A C -0.432 177.177 177.584 0.042 0.000 1.175 205 A CA 0.993 53.047 52.037 0.028 0.000 0.628 205 A CB -0.990 18.015 19.000 0.009 0.000 0.814 205 A HN 0.387 nan 8.150 nan 0.000 0.444 206 P HA -0.078 nan 4.420 nan 0.000 0.228 206 P C 1.276 178.591 177.300 0.025 0.000 1.151 206 P CA 1.772 64.892 63.100 0.033 0.000 0.770 206 P CB -0.265 31.455 31.700 0.033 0.000 0.786 207 G N -2.166 106.668 108.800 0.057 0.000 2.673 207 G HA2 -0.022 3.938 3.960 0.001 0.000 0.208 207 G HA3 -0.022 3.938 3.960 0.001 0.000 0.208 207 G C 0.573 175.232 174.900 -0.402 0.000 1.128 207 G CA 0.180 45.236 45.100 -0.073 0.000 0.805 207 G HN 0.243 nan 8.290 nan 0.000 0.526 208 Y N 0.060 120.296 120.300 -0.106 0.000 2.779 208 Y HA 0.439 4.990 4.550 0.001 0.000 0.251 208 Y C 1.196 177.019 175.900 -0.127 0.000 1.145 208 Y CA -0.399 57.609 58.100 -0.153 0.000 1.201 208 Y CB 1.032 39.336 38.460 -0.259 0.000 1.281 208 Y HN 0.404 nan 8.280 nan 0.000 0.563 209 G N 1.955 110.763 108.800 0.013 0.000 2.814 209 G HA2 -0.219 3.741 3.960 0.001 0.000 0.677 209 G HA3 -0.219 3.741 3.960 0.001 0.000 0.677 209 G C -2.119 172.728 174.900 -0.088 0.000 1.429 209 G CA -0.411 44.658 45.100 -0.051 0.000 0.868 209 G HN 0.076 nan 8.290 nan 0.000 0.553 210 P HA 0.085 nan 4.420 nan 0.000 0.222 210 P C 2.131 179.240 177.300 -0.318 0.000 1.157 210 P CA 1.074 64.100 63.100 -0.123 0.000 0.816 210 P CB 0.238 31.913 31.700 -0.041 0.000 0.813 211 I N 0.181 120.300 120.570 -0.752 0.000 2.054 211 I HA -0.237 3.933 4.170 0.001 0.000 0.231 211 I C 2.684 178.600 176.117 -0.335 0.000 1.052 211 I CA 1.408 62.157 61.300 -0.918 0.000 1.320 211 I CB -0.908 36.524 38.000 -0.946 0.000 1.063 211 I HN -0.230 nan 8.210 nan 0.000 0.393 212 I N 0.993 121.403 120.570 -0.267 0.000 2.113 212 I HA -0.393 3.778 4.170 0.001 0.000 0.242 212 I C 2.692 178.742 176.117 -0.112 0.000 1.057 212 I CA 2.210 63.417 61.300 -0.155 0.000 1.314 212 I CB -0.603 37.336 38.000 -0.101 0.000 1.022 212 I HN 0.420 nan 8.210 nan 0.000 0.408 213 S N -0.103 115.544 115.700 -0.087 0.000 2.474 213 S HA -0.100 4.370 4.470 0.001 0.000 0.235 213 S C 1.688 176.270 174.600 -0.030 0.000 0.997 213 S CA 0.943 59.095 58.200 -0.080 0.000 0.949 213 S CB -0.528 62.640 63.200 -0.054 0.000 0.766 213 S HN 0.570 nan 8.310 nan 0.000 0.517 214 S N 0.557 116.273 115.700 0.027 0.000 2.597 214 S HA 0.369 4.839 4.470 0.001 0.000 0.224 214 S C 1.270 175.944 174.600 0.123 0.000 0.955 214 S CA -0.448 57.818 58.200 0.110 0.000 0.933 214 S CB -0.584 62.751 63.200 0.225 0.000 0.788 214 S HN 0.456 nan 8.310 nan 0.000 0.488 215 L N 0.750 122.009 121.223 0.061 0.000 2.141 215 L HA 0.062 4.402 4.340 0.001 0.000 0.209 215 L C -0.772 176.157 176.870 0.099 0.000 1.094 215 L CA 0.785 55.663 54.840 0.063 0.000 0.763 215 L CB -1.574 40.478 42.059 -0.011 0.000 0.908 215 L HN 0.250 nan 8.230 nan 0.000 0.437 216 P HA -0.201 nan 4.420 nan 0.000 0.212 216 P C 1.352 178.748 177.300 0.160 0.000 1.178 216 P CA 1.290 64.469 63.100 0.132 0.000 0.915 216 P CB 0.011 31.829 31.700 0.196 0.000 0.788 217 Q N -0.337 119.574 119.800 0.184 0.000 2.077 217 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 217 Q C 2.214 178.289 176.000 0.125 0.000 0.989 217 Q CA 1.440 57.335 55.803 0.152 0.000 0.853 217 Q CB -1.542 27.292 28.738 0.160 0.000 0.907 217 Q HN 0.234 nan 8.270 nan 0.000 0.418 218 L N -0.403 120.905 121.223 0.142 0.000 2.261 218 L HA -0.138 4.203 4.340 0.001 0.000 0.216 218 L C 1.828 178.829 176.870 0.218 0.000 1.114 218 L CA 0.825 55.752 54.840 0.145 0.000 0.777 218 L CB -0.288 41.868 42.059 0.161 0.000 0.910 218 L HN 0.279 nan 8.230 nan 0.000 0.440 219 L N -1.376 120.006 121.223 0.265 0.000 2.556 219 L HA 0.005 4.346 4.340 0.001 0.000 0.226 219 L C 2.628 179.726 176.870 0.381 0.000 1.089 219 L CA 0.408 55.529 54.840 0.468 0.000 0.864 219 L CB -0.070 42.236 42.059 0.412 0.000 1.067 219 L HN 0.248 nan 8.230 nan 0.000 0.477 220 S N 1.180 116.994 115.700 0.190 0.000 2.402 220 S HA -0.278 4.193 4.470 0.001 0.000 0.233 220 S C 1.997 176.599 174.600 0.003 0.000 1.030 220 S CA 1.479 59.747 58.200 0.113 0.000 1.003 220 S CB -0.560 62.679 63.200 0.066 0.000 0.813 220 S HN 0.589 nan 8.310 nan 0.000 0.477 221 R N 0.255 120.671 120.500 -0.139 0.000 2.237 221 R HA 0.104 4.445 4.340 0.001 0.000 0.219 221 R C -0.312 175.746 176.300 -0.403 0.000 1.080 221 R CA 0.362 56.280 56.100 -0.302 0.000 0.995 221 R CB -0.641 29.402 30.300 -0.427 0.000 0.875 221 R HN 0.415 nan 8.270 nan 0.000 0.462 222 F N 2.341 122.117 119.950 -0.290 0.000 2.427 222 F HA 0.137 4.664 4.527 0.001 0.000 0.352 222 F C 0.580 176.029 175.800 -0.585 0.000 1.100 222 F CA -1.106 56.572 58.000 -0.537 0.000 1.191 222 F CB 0.636 39.037 39.000 -0.999 0.000 1.128 222 F HN -0.031 nan 8.300 nan 0.000 0.533 223 N N 4.012 122.585 118.700 -0.211 0.000 2.605 223 N HA 0.116 4.856 4.740 0.001 0.000 0.258 223 N C -0.992 174.429 175.510 -0.148 0.000 1.156 223 N CA -0.110 52.862 53.050 -0.130 0.000 1.008 223 N CB -0.379 38.073 38.487 -0.058 0.000 1.354 223 N HN 0.212 nan 8.380 nan 0.000 0.509 224 F N 2.623 122.553 119.950 -0.033 0.000 2.418 224 F HA 0.311 4.839 4.527 0.001 0.000 0.341 224 F C 0.814 176.421 175.800 -0.322 0.000 1.120 224 F CA -0.379 57.480 58.000 -0.234 0.000 1.232 224 F CB 0.562 39.326 39.000 -0.393 0.000 1.175 224 F HN 0.205 nan 8.300 nan 0.000 0.569 225 I N 3.108 123.567 120.570 -0.184 0.000 2.433 225 I HA 0.170 4.341 4.170 0.001 0.000 0.292 225 I C -0.963 174.892 176.117 -0.438 0.000 1.001 225 I CA -1.103 60.078 61.300 -0.198 0.000 1.119 225 I CB 1.284 39.235 38.000 -0.080 0.000 1.289 225 I HN 0.478 nan 8.210 nan 0.000 0.438 226 Y N 4.617 124.799 120.300 -0.196 0.000 2.931 226 Y HA 0.297 4.848 4.550 0.001 0.000 0.330 226 Y C 0.629 176.460 175.900 -0.115 0.000 1.115 226 Y CA -0.847 56.952 58.100 -0.503 0.000 1.283 226 Y CB -0.049 37.886 38.460 -0.874 0.000 1.215 226 Y HN 0.490 nan 8.280 nan 0.000 0.534 227 N N 0.000 118.799 118.700 0.164 0.000 1.763 227 N HA 0.000 4.741 4.740 0.001 0.000 0.220 227 N CA 0.000 53.220 53.050 0.284 0.000 0.885 227 N CB 0.000 38.717 38.487 0.383 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667