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 1zmx_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRXXXX XXCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 2.379 122.783 120.400 0.006 0.000 2.180 13 K HA 0.418 4.737 4.320 -0.002 0.000 0.251 13 K C -0.255 176.403 176.600 0.097 0.000 1.014 13 K CA -0.727 55.590 56.287 0.049 0.000 0.913 13 K CB 0.330 32.872 32.500 0.069 0.000 1.008 13 K HN 0.624 nan 8.250 nan 0.000 0.490 14 Y N 1.002 121.313 120.300 0.018 0.000 2.511 14 Y HA 0.153 4.702 4.550 -0.002 0.000 0.332 14 Y C 0.698 176.638 175.900 0.067 0.000 1.177 14 Y CA 0.571 58.692 58.100 0.034 0.000 1.422 14 Y CB 0.294 38.776 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.201 125.642 122.820 -0.631 0.000 2.899 15 A HA -0.263 4.056 4.320 -0.002 0.000 0.257 15 A C 0.549 178.045 177.584 -0.147 0.000 1.335 15 A CA 1.017 52.767 52.037 -0.478 0.000 0.924 15 A CB -2.392 16.273 19.000 -0.559 0.000 1.105 15 A HN 0.808 nan 8.150 nan 0.000 0.765 16 E N -0.584 119.520 120.200 -0.161 0.000 2.442 16 E HA 0.290 4.639 4.350 -0.002 0.000 0.262 16 E C 1.369 177.840 176.600 -0.214 0.000 1.004 16 E CA 0.869 57.083 56.400 -0.311 0.000 0.928 16 E CB 0.208 29.761 29.700 -0.245 0.000 0.937 16 E HN 1.632 nan 8.360 nan 0.000 0.446 17 G N 3.131 111.784 108.800 -0.246 0.000 2.416 17 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.301 17 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.301 17 G C 0.719 175.587 174.900 -0.054 0.000 0.985 17 G CA 1.183 46.216 45.100 -0.110 0.000 0.934 17 G HN 0.611 nan 8.290 nan 0.000 0.513 18 T N -4.379 110.153 114.554 -0.036 0.000 3.084 18 T HA 0.466 4.815 4.350 -0.002 0.000 0.270 18 T C 0.430 175.137 174.700 0.012 0.000 1.008 18 T CA 0.062 62.148 62.100 -0.023 0.000 0.900 18 T CB 0.734 69.563 68.868 -0.064 0.000 1.084 18 T HN 0.260 nan 8.240 nan 0.000 0.538 19 Q N 2.424 122.251 119.800 0.045 0.000 2.353 19 Q HA 0.507 4.846 4.340 -0.002 0.000 0.268 19 Q C -2.644 173.403 176.000 0.078 0.000 1.045 19 Q CA -1.912 53.931 55.803 0.067 0.000 0.811 19 Q CB 2.672 31.467 28.738 0.096 0.000 1.305 19 Q HN 0.277 nan 8.270 nan 0.000 0.447 20 P HA 0.220 nan 4.420 nan 0.000 0.289 20 P C -0.279 177.111 177.300 0.151 0.000 1.299 20 P CA -0.619 62.550 63.100 0.116 0.000 0.766 20 P CB 0.552 32.318 31.700 0.110 0.000 1.226 21 F N 0.538 120.512 119.950 0.039 0.000 2.612 21 F HA 0.025 4.550 4.527 -0.002 0.000 0.389 21 F C 0.201 176.027 175.800 0.042 0.000 1.055 21 F CA 1.308 59.331 58.000 0.040 0.000 1.232 21 F CB -0.080 38.939 39.000 0.031 0.000 1.044 21 F HN 0.067 nan 8.300 nan 0.000 0.560 22 T N 6.298 120.673 114.554 -0.297 0.000 2.792 22 T HA 0.510 4.859 4.350 -0.002 0.000 0.280 22 T C -0.822 173.760 174.700 -0.196 0.000 0.990 22 T CA -0.593 61.425 62.100 -0.137 0.000 0.960 22 T CB 1.347 70.183 68.868 -0.053 0.000 0.939 22 T HN 0.303 nan 8.240 nan 0.000 0.439 23 V N 5.202 125.095 119.914 -0.036 0.000 2.398 23 V HA 0.483 4.601 4.120 -0.002 0.000 0.286 23 V C -0.284 175.825 176.094 0.026 0.000 1.026 23 V CA -0.837 61.463 62.300 -0.000 0.000 0.868 23 V CB 1.412 33.277 31.823 0.070 0.000 0.982 23 V HN 0.713 nan 8.190 nan 0.000 0.443 24 L N 5.637 126.892 121.223 0.053 0.000 2.296 24 L HA 0.540 4.879 4.340 -0.002 0.000 0.286 24 L C -0.632 176.296 176.870 0.096 0.000 1.023 24 L CA -0.652 54.251 54.840 0.105 0.000 0.812 24 L CB 1.495 43.670 42.059 0.193 0.000 1.223 24 L HN 0.383 nan 8.230 nan 0.000 0.421 25 I N 3.491 124.123 120.570 0.102 0.000 2.312 25 I HA 0.299 4.468 4.170 -0.002 0.000 0.291 25 I C 0.296 176.507 176.117 0.156 0.000 1.031 25 I CA -0.194 61.168 61.300 0.104 0.000 1.293 25 I CB 0.747 38.816 38.000 0.115 0.000 1.403 25 I HN 0.578 nan 8.210 nan 0.000 0.484 26 E N 4.171 124.467 120.200 0.161 0.000 2.244 26 E HA 0.864 5.213 4.350 -0.002 0.000 0.266 26 E C -0.002 176.769 176.600 0.285 0.000 0.914 26 E CA -0.719 55.838 56.400 0.260 0.000 0.794 26 E CB 3.030 32.843 29.700 0.188 0.000 1.210 26 E HN 0.791 nan 8.360 nan 0.000 0.414 27 G N 1.345 110.327 108.800 0.303 0.000 2.325 27 G HA2 0.028 3.987 3.960 -0.002 0.000 0.297 27 G HA3 0.028 3.987 3.960 -0.002 0.000 0.297 27 G C -0.871 173.936 174.900 -0.154 0.000 1.448 27 G CA -0.946 44.221 45.100 0.112 0.000 0.838 27 G HN 0.308 nan 8.290 nan 0.000 0.579 28 N N -0.661 117.892 118.700 -0.245 0.000 2.326 28 N HA 0.218 4.957 4.740 -0.002 0.000 0.239 28 N C 0.926 176.489 175.510 0.088 0.000 1.301 28 N CA -0.318 52.644 53.050 -0.146 0.000 0.909 28 N CB 0.316 38.777 38.487 -0.044 0.000 1.156 28 N HN 0.453 nan 8.380 nan 0.000 0.462 29 I N 0.672 121.353 120.570 0.185 0.000 2.752 29 I HA -0.005 4.164 4.170 -0.002 0.000 0.289 29 I C 1.525 177.740 176.117 0.163 0.000 1.197 29 I CA 0.637 62.080 61.300 0.238 0.000 1.432 29 I CB -0.043 38.145 38.000 0.314 0.000 1.359 29 I HN 0.768 nan 8.210 nan 0.000 0.571 30 G N 4.045 112.932 108.800 0.144 0.000 2.176 30 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.252 30 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.252 30 G C 0.695 175.640 174.900 0.076 0.000 1.024 30 G CA 0.483 45.646 45.100 0.106 0.000 0.755 30 G HN 0.809 nan 8.290 nan 0.000 0.507 31 S N -0.815 114.928 115.700 0.071 0.000 2.575 31 S HA 0.442 4.911 4.470 -0.002 0.000 0.215 31 S C 1.886 176.504 174.600 0.030 0.000 0.966 31 S CA 0.928 59.150 58.200 0.037 0.000 0.911 31 S CB 0.476 63.693 63.200 0.028 0.000 0.780 31 S HN 2.288 nan 8.310 nan 0.000 0.514 32 G N 1.611 110.444 108.800 0.055 0.000 2.171 32 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.238 32 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.238 32 G C 0.595 175.550 174.900 0.091 0.000 1.039 32 G CA 0.377 45.513 45.100 0.060 0.000 0.759 32 G HN 0.502 nan 8.290 nan 0.000 0.501 33 K N -0.593 119.868 120.400 0.102 0.000 2.025 33 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 33 K C 2.689 179.386 176.600 0.162 0.000 1.049 33 K CA 1.883 58.254 56.287 0.141 0.000 0.933 33 K CB -0.257 32.323 32.500 0.133 0.000 0.714 33 K HN 0.421 nan 8.250 nan 0.000 0.438 34 T N 0.406 115.028 114.554 0.113 0.000 2.746 34 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 34 T C 1.998 176.745 174.700 0.078 0.000 1.039 34 T CA 1.693 63.846 62.100 0.089 0.000 1.142 34 T CB -0.435 68.472 68.868 0.065 0.000 0.866 34 T HN 0.205 nan 8.240 nan 0.000 0.444 35 T N 0.823 115.416 114.554 0.065 0.000 2.708 35 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 35 T C 1.610 176.264 174.700 -0.077 0.000 1.037 35 T CA 1.124 63.231 62.100 0.012 0.000 1.146 35 T CB -0.492 68.385 68.868 0.014 0.000 0.865 35 T HN 0.475 nan 8.240 nan 0.000 0.435 36 Y N 1.227 121.458 120.300 -0.116 0.000 2.165 36 Y HA -0.065 4.484 4.550 -0.002 0.000 0.286 36 Y C 1.930 177.879 175.900 0.083 0.000 1.155 36 Y CA 1.183 59.217 58.100 -0.111 0.000 1.164 36 Y CB -0.369 38.103 38.460 0.020 0.000 0.978 36 Y HN 0.131 nan 8.280 nan 0.000 0.513 37 L N 0.171 121.501 121.223 0.179 0.000 2.291 37 L HA -0.177 4.162 4.340 -0.002 0.000 0.214 37 L C 1.896 178.889 176.870 0.206 0.000 1.120 37 L CA 0.790 55.757 54.840 0.212 0.000 0.799 37 L CB -0.494 41.653 42.059 0.147 0.000 0.925 37 L HN 0.198 nan 8.230 nan 0.000 0.446 38 N N -0.861 117.908 118.700 0.115 0.000 2.364 38 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 38 N C 1.625 177.237 175.510 0.170 0.000 1.022 38 N CA 0.943 54.065 53.050 0.121 0.000 0.883 38 N CB -0.250 38.299 38.487 0.102 0.000 0.965 38 N HN 0.362 nan 8.380 nan 0.000 0.438 39 H N -1.070 117.967 119.070 -0.055 0.000 2.521 39 H HA 0.063 4.617 4.556 -0.002 0.000 0.286 39 H C 1.072 176.222 175.328 -0.297 0.000 1.034 39 H CA 0.466 56.380 56.048 -0.222 0.000 1.278 39 H CB -0.315 29.228 29.762 -0.366 0.000 1.386 39 H HN 0.257 nan 8.280 nan 0.000 0.567 40 F N -0.249 119.728 119.950 0.044 0.000 2.776 40 F HA 0.089 4.614 4.527 -0.002 0.000 0.300 40 F C 2.197 177.999 175.800 0.004 0.000 1.116 40 F CA 0.093 58.162 58.000 0.115 0.000 1.375 40 F CB 0.284 39.353 39.000 0.115 0.000 1.109 40 F HN 0.060 nan 8.300 nan 0.000 0.585 41 E N 1.868 122.114 120.200 0.077 0.000 2.114 41 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 41 E C 1.877 178.407 176.600 -0.117 0.000 1.008 41 E CA 1.865 58.264 56.400 -0.003 0.000 0.810 41 E CB -0.164 29.524 29.700 -0.021 0.000 0.739 41 E HN 0.451 nan 8.360 nan 0.000 0.456 42 K N -0.912 119.276 120.400 -0.353 0.000 2.589 42 K HA -0.105 4.214 4.320 -0.002 0.000 0.192 42 K C 0.178 176.479 176.600 -0.498 0.000 1.029 42 K CA 0.847 56.856 56.287 -0.464 0.000 1.031 42 K CB -0.044 32.108 32.500 -0.579 0.000 0.821 42 K HN 0.319 nan 8.250 nan 0.000 0.502 43 Y N 0.252 120.580 120.300 0.047 0.000 2.682 43 Y HA 0.291 4.841 4.550 -0.000 0.000 0.251 43 Y C 1.294 177.232 175.900 0.064 0.000 1.172 43 Y CA -0.982 57.153 58.100 0.058 0.000 1.186 43 Y CB 0.662 39.175 38.460 0.089 0.000 1.216 43 Y HN -0.107 nan 8.280 nan 0.000 0.540 44 K N 1.015 121.496 120.400 0.135 0.000 2.127 44 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 44 K C 0.903 177.557 176.600 0.090 0.000 1.047 44 K CA 1.361 57.707 56.287 0.098 0.000 0.927 44 K CB -0.160 32.370 32.500 0.050 0.000 0.716 44 K HN 0.572 nan 8.250 nan 0.000 0.450 45 N N 0.729 119.483 118.700 0.090 0.000 2.459 45 N HA -0.114 4.625 4.740 -0.002 0.000 0.181 45 N C 0.477 176.035 175.510 0.079 0.000 1.046 45 N CA 1.131 54.224 53.050 0.072 0.000 0.904 45 N CB 0.054 38.578 38.487 0.062 0.000 0.964 45 N HN 0.314 nan 8.380 nan 0.000 0.444 46 D N -0.477 119.989 120.400 0.109 0.000 2.479 46 D HA 0.332 4.971 4.640 -0.002 0.000 0.221 46 D C -0.256 176.100 176.300 0.093 0.000 1.104 46 D CA 0.070 54.125 54.000 0.092 0.000 0.849 46 D CB 1.314 42.169 40.800 0.092 0.000 1.072 46 D HN 0.040 nan 8.370 nan 0.000 0.502 47 I N 0.636 121.278 120.570 0.120 0.000 2.499 47 I HA 0.208 4.377 4.170 -0.002 0.000 0.288 47 I C -0.859 175.312 176.117 0.090 0.000 1.048 47 I CA -0.876 60.493 61.300 0.115 0.000 1.062 47 I CB 2.108 40.212 38.000 0.173 0.000 1.238 47 I HN -0.027 nan 8.210 nan 0.000 0.426 48 C N 7.915 127.254 119.300 0.065 0.000 2.555 48 C HA 0.519 4.978 4.460 -0.002 0.000 0.385 48 C C -0.307 174.701 174.990 0.030 0.000 1.296 48 C CA -0.292 58.753 59.018 0.044 0.000 1.757 48 C CB -0.610 27.152 27.740 0.036 0.000 2.445 48 C HN 0.589 nan 8.230 nan 0.000 0.571 49 L N 8.301 129.539 121.223 0.026 0.000 2.401 49 L HA 0.568 4.907 4.340 -0.002 0.000 0.263 49 L C -0.868 175.999 176.870 -0.005 0.000 1.004 49 L CA -0.044 54.804 54.840 0.012 0.000 0.881 49 L CB 0.811 42.899 42.059 0.049 0.000 1.219 49 L HN 0.644 nan 8.230 nan 0.000 0.441 50 L N 4.396 125.604 121.223 -0.025 0.000 2.276 50 L HA 0.493 4.832 4.340 -0.002 0.000 0.286 50 L C 0.772 177.610 176.870 -0.052 0.000 1.024 50 L CA -0.565 54.248 54.840 -0.044 0.000 0.826 50 L CB 1.517 43.538 42.059 -0.063 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.814 113.708 114.554 -0.052 0.000 2.828 51 T HA 0.130 4.479 4.350 -0.002 0.000 0.290 51 T C 0.263 174.898 174.700 -0.108 0.000 1.019 51 T CA -0.697 61.370 62.100 -0.055 0.000 1.031 51 T CB 1.098 69.939 68.868 -0.046 0.000 1.001 51 T HN 0.583 nan 8.240 nan 0.000 0.531 52 E N 2.538 122.673 120.200 -0.108 0.000 2.558 52 E HA 0.024 4.373 4.350 -0.002 0.000 0.255 52 E C -1.789 174.571 176.600 -0.400 0.000 0.968 52 E CA -1.380 54.900 56.400 -0.200 0.000 0.939 52 E CB 0.389 30.007 29.700 -0.136 0.000 0.921 52 E HN 0.464 nan 8.360 nan 0.000 0.477 53 P HA -0.005 nan 4.420 nan 0.000 0.226 53 P C 0.586 177.110 177.300 -1.293 0.000 1.783 53 P CA 0.109 62.798 63.100 -0.685 0.000 0.980 53 P CB 0.026 31.440 31.700 -0.476 0.000 1.967 54 V N 0.999 120.329 119.914 -0.974 0.000 2.453 54 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 54 V C 2.577 178.470 176.094 -0.336 0.000 1.048 54 V CA 1.598 63.442 62.300 -0.760 0.000 1.049 54 V CB -1.165 30.486 31.823 -0.286 0.000 0.672 54 V HN 0.283 nan 8.190 nan 0.000 0.457 55 E N 1.843 121.893 120.200 -0.251 0.000 2.085 55 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 55 E C 1.952 178.530 176.600 -0.038 0.000 0.994 55 E CA 1.458 57.797 56.400 -0.101 0.000 0.801 55 E CB -0.588 29.062 29.700 -0.084 0.000 0.743 55 E HN 0.598 nan 8.360 nan 0.000 0.453 56 K N -0.058 120.292 120.400 -0.084 0.000 2.057 56 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 56 K C 2.043 178.875 176.600 0.387 0.000 1.049 56 K CA 1.409 57.765 56.287 0.115 0.000 0.931 56 K CB -0.205 32.346 32.500 0.085 0.000 0.714 56 K HN 0.257 nan 8.250 nan 0.000 0.440 57 W N 1.100 122.538 121.300 0.229 0.000 2.467 57 W HA 0.024 4.683 4.660 -0.001 0.000 0.275 57 W C 1.777 178.403 176.519 0.178 0.000 1.239 57 W CA 0.212 57.740 57.345 0.306 0.000 1.266 57 W CB -0.577 29.083 29.460 0.333 0.000 1.112 57 W HN 0.065 nan 8.180 nan 0.000 0.576 58 R N -0.169 120.509 120.500 0.296 0.000 2.246 58 R HA -0.026 4.313 4.340 -0.002 0.000 0.199 58 R C -0.034 176.314 176.300 0.079 0.000 0.984 58 R CA 0.471 56.662 56.100 0.152 0.000 1.015 58 R CB -0.169 30.192 30.300 0.101 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.135 118.888 118.700 0.088 0.000 2.707 59 N HA 0.073 4.812 4.740 -0.002 0.000 0.249 59 N C -1.657 173.872 175.510 0.033 0.000 1.299 59 N CA -0.156 52.917 53.050 0.038 0.000 0.769 59 N CB 1.238 39.741 38.487 0.026 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.915 122.816 119.914 -0.022 0.000 2.284 60 V HA 0.319 4.438 4.120 -0.002 0.000 0.260 60 V C 0.340 176.384 176.094 -0.083 0.000 1.084 60 V CA -0.870 61.366 62.300 -0.106 0.000 0.894 60 V CB 0.236 31.870 31.823 -0.315 0.000 1.119 60 V HN 0.655 nan 8.190 nan 0.000 0.484 61 N N 4.428 123.102 118.700 -0.043 0.000 2.707 61 N HA -0.254 4.485 4.740 -0.002 0.000 0.253 61 N C 1.317 176.808 175.510 -0.031 0.000 0.998 61 N CA 1.421 54.453 53.050 -0.029 0.000 0.751 61 N CB -0.877 37.591 38.487 -0.031 0.000 0.920 61 N HN 1.312 nan 8.380 nan 0.000 0.539 62 G N -2.891 105.893 108.800 -0.028 0.000 2.317 62 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.227 62 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.227 62 G C 0.081 174.952 174.900 -0.047 0.000 1.042 62 G CA 0.157 45.239 45.100 -0.030 0.000 0.623 62 G HN 0.476 nan 8.290 nan 0.000 0.509 63 V N 2.092 121.966 119.914 -0.067 0.000 2.614 63 V HA 0.446 4.565 4.120 -0.002 0.000 0.291 63 V C 0.206 176.238 176.094 -0.103 0.000 1.049 63 V CA -0.086 62.149 62.300 -0.109 0.000 1.038 63 V CB 1.740 33.482 31.823 -0.135 0.000 0.980 63 V HN 0.345 nan 8.190 nan 0.000 0.481 64 D N 4.014 124.335 120.400 -0.132 0.000 2.467 64 D HA 0.266 4.905 4.640 -0.002 0.000 0.220 64 D C 0.855 177.060 176.300 -0.159 0.000 1.103 64 D CA -0.128 53.818 54.000 -0.090 0.000 0.886 64 D CB 1.166 41.921 40.800 -0.075 0.000 1.025 64 D HN 0.480 nan 8.370 nan 0.000 0.514 65 L N 3.083 124.268 121.223 -0.063 0.000 2.093 65 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 65 L C 2.239 179.015 176.870 -0.155 0.000 1.085 65 L CA 0.500 55.305 54.840 -0.058 0.000 0.755 65 L CB -0.173 42.011 42.059 0.209 0.000 0.904 65 L HN 0.391 nan 8.230 nan 0.000 0.435 66 L N -0.160 121.017 121.223 -0.077 0.000 2.012 66 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 66 L C 2.516 179.183 176.870 -0.340 0.000 1.073 66 L CA 1.841 56.451 54.840 -0.382 0.000 0.748 66 L CB -0.609 41.485 42.059 0.059 0.000 0.891 66 L HN 0.195 nan 8.230 nan 0.000 0.431 67 E N -0.341 119.767 120.200 -0.152 0.000 2.051 67 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 67 E C 2.275 178.764 176.600 -0.186 0.000 0.991 67 E CA 1.647 57.988 56.400 -0.099 0.000 0.799 67 E CB -0.304 29.349 29.700 -0.078 0.000 0.748 67 E HN 0.545 nan 8.360 nan 0.000 0.449 68 L N 0.635 121.653 121.223 -0.342 0.000 2.187 68 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 68 L C 2.664 179.366 176.870 -0.279 0.000 1.100 68 L CA 0.706 55.239 54.840 -0.511 0.000 0.765 68 L CB -0.302 41.028 42.059 -1.214 0.000 0.904 68 L HN 0.243 nan 8.230 nan 0.000 0.437 69 M N -1.166 118.254 119.600 -0.300 0.000 2.160 69 M HA -0.196 4.283 4.480 -0.002 0.000 0.264 69 M C 2.243 178.405 176.300 -0.229 0.000 1.073 69 M CA 1.881 57.013 55.300 -0.280 0.000 1.142 69 M CB -0.343 31.808 32.600 -0.748 0.000 1.358 69 M HN 0.158 nan 8.290 nan 0.000 0.422 70 Y N 0.206 120.393 120.300 -0.189 0.000 2.293 70 Y HA -0.227 4.322 4.550 -0.002 0.000 0.291 70 Y C 2.586 178.435 175.900 -0.084 0.000 1.137 70 Y CA 1.209 59.228 58.100 -0.135 0.000 1.202 70 Y CB -0.120 38.259 38.460 -0.134 0.000 0.990 70 Y HN 0.258 nan 8.280 nan 0.000 0.537 71 K N -0.099 120.339 120.400 0.063 0.000 2.057 71 K HA -0.163 4.156 4.320 -0.002 0.000 0.206 71 K C -0.131 176.509 176.600 0.066 0.000 1.050 71 K CA 1.663 57.974 56.287 0.040 0.000 0.935 71 K CB 0.231 32.728 32.500 -0.006 0.000 0.715 71 K HN 0.041 nan 8.250 nan 0.000 0.439 72 D N -1.290 119.171 120.400 0.102 0.000 2.668 72 D HA 0.170 4.809 4.640 -0.002 0.000 0.247 72 D C -2.400 173.999 176.300 0.165 0.000 1.268 72 D CA -1.728 52.362 54.000 0.151 0.000 0.842 72 D CB 1.327 42.263 40.800 0.227 0.000 1.399 72 D HN -0.139 nan 8.370 nan 0.000 0.530 73 P HA -0.088 nan 4.420 nan 0.000 0.217 73 P C 1.286 178.630 177.300 0.073 0.000 1.150 73 P CA 0.859 64.005 63.100 0.076 0.000 0.832 73 P CB 0.331 32.061 31.700 0.051 0.000 0.787 74 K N -0.180 120.251 120.400 0.052 0.000 2.211 74 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 74 K C 2.004 178.593 176.600 -0.019 0.000 1.047 74 K CA 1.114 57.414 56.287 0.023 0.000 0.935 74 K CB -0.132 32.377 32.500 0.015 0.000 0.728 74 K HN 0.218 nan 8.250 nan 0.000 0.452 75 K N -0.879 119.498 120.400 -0.039 0.000 2.262 75 K HA -0.022 4.297 4.320 -0.002 0.000 0.200 75 K C 1.173 177.564 176.600 -0.349 0.000 1.058 75 K CA 0.319 56.471 56.287 -0.225 0.000 0.974 75 K CB 0.251 32.577 32.500 -0.289 0.000 0.910 75 K HN 0.091 nan 8.250 nan 0.000 0.484 76 W N 0.251 121.547 121.300 -0.006 0.000 3.177 76 W HA 0.297 4.957 4.660 0.000 0.000 0.309 76 W C 1.732 178.269 176.519 0.030 0.000 1.224 76 W CA 0.093 57.436 57.345 -0.003 0.000 1.718 76 W CB 0.499 29.938 29.460 -0.035 0.000 1.078 76 W HN 0.109 nan 8.180 nan 0.000 0.618 77 A N 0.701 123.636 122.820 0.192 0.000 1.877 77 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 77 A C 1.904 179.593 177.584 0.176 0.000 1.186 77 A CA 2.105 54.256 52.037 0.190 0.000 0.620 77 A CB -0.724 18.357 19.000 0.135 0.000 0.822 77 A HN 0.268 nan 8.150 nan 0.000 0.443 78 M N 0.853 120.508 119.600 0.092 0.000 2.065 78 M HA -0.064 4.415 4.480 -0.002 0.000 0.259 78 M C -0.860 175.452 176.300 0.021 0.000 1.071 78 M CA 2.524 57.847 55.300 0.038 0.000 1.109 78 M CB -1.196 31.401 32.600 -0.004 0.000 1.313 78 M HN 0.223 nan 8.290 nan 0.000 0.408 79 P HA -0.152 nan 4.420 nan 0.000 0.216 79 P C 1.780 179.147 177.300 0.113 0.000 1.153 79 P CA 1.454 64.597 63.100 0.071 0.000 0.848 79 P CB -0.611 31.172 31.700 0.137 0.000 0.787 80 F N 1.563 121.544 119.950 0.052 0.000 2.046 80 F HA -0.197 4.329 4.527 -0.002 0.000 0.297 80 F C 2.323 178.026 175.800 -0.161 0.000 1.123 80 F CA 1.795 59.772 58.000 -0.038 0.000 1.199 80 F CB -1.054 37.904 39.000 -0.069 0.000 0.972 80 F HN -0.221 nan 8.300 nan 0.000 0.474 81 Q N 0.212 119.804 119.800 -0.346 0.000 2.096 81 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 81 Q C 2.606 178.363 176.000 -0.404 0.000 0.982 81 Q CA 1.670 57.197 55.803 -0.460 0.000 0.850 81 Q CB -1.173 27.494 28.738 -0.119 0.000 0.901 81 Q HN 0.517 nan 8.270 nan 0.000 0.422 82 S N -0.216 115.320 115.700 -0.274 0.000 2.365 82 S HA -0.214 4.255 4.470 -0.002 0.000 0.225 82 S C 1.851 176.273 174.600 -0.297 0.000 1.039 82 S CA 1.289 59.303 58.200 -0.310 0.000 1.033 82 S CB -0.325 62.727 63.200 -0.247 0.000 0.887 82 S HN 0.464 nan 8.310 nan 0.000 0.447 83 Y N 1.983 122.056 120.300 -0.378 0.000 2.181 83 Y HA -0.067 4.481 4.550 -0.002 0.000 0.288 83 Y C 2.257 177.907 175.900 -0.416 0.000 1.146 83 Y CA 1.241 59.139 58.100 -0.336 0.000 1.164 83 Y CB -0.768 37.548 38.460 -0.240 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.532 118.883 119.914 -0.831 0.000 2.255 84 V HA -0.388 3.731 4.120 -0.002 0.000 0.247 84 V C 2.311 178.134 176.094 -0.452 0.000 1.051 84 V CA 2.534 64.293 62.300 -0.903 0.000 1.018 84 V CB -1.272 29.809 31.823 -1.236 0.000 0.641 84 V HN 0.440 nan 8.190 nan 0.000 0.445 85 T N 0.460 114.783 114.554 -0.384 0.000 2.665 85 T HA -0.261 4.088 4.350 -0.002 0.000 0.268 85 T C 1.866 176.420 174.700 -0.244 0.000 1.035 85 T CA 2.150 64.105 62.100 -0.241 0.000 1.151 85 T CB -0.431 68.255 68.868 -0.302 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.438 86 L N 1.615 122.641 121.223 -0.328 0.000 1.989 86 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 86 L C 2.756 179.480 176.870 -0.245 0.000 1.071 86 L CA 2.544 57.217 54.840 -0.280 0.000 0.749 86 L CB -1.436 40.462 42.059 -0.269 0.000 0.890 86 L HN 0.469 nan 8.230 nan 0.000 0.431 87 T N -3.643 110.703 114.554 -0.347 0.000 2.833 87 T HA -0.205 4.144 4.350 -0.002 0.000 0.269 87 T C 1.925 176.551 174.700 -0.123 0.000 1.054 87 T CA 1.460 63.430 62.100 -0.218 0.000 1.135 87 T CB -0.440 68.352 68.868 -0.127 0.000 0.869 87 T HN 0.220 nan 8.240 nan 0.000 0.466 88 M N 1.207 120.743 119.600 -0.107 0.000 2.067 88 M HA 0.116 4.595 4.480 -0.002 0.000 0.260 88 M C 2.486 178.736 176.300 -0.083 0.000 1.069 88 M CA 1.267 56.493 55.300 -0.122 0.000 1.117 88 M CB -1.392 31.166 32.600 -0.071 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.399 120.826 121.223 0.003 0.000 2.079 89 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 89 L C 2.554 179.457 176.870 0.056 0.000 1.081 89 L CA 1.343 56.225 54.840 0.071 0.000 0.752 89 L CB -0.641 41.435 42.059 0.029 0.000 0.896 89 L HN 0.425 nan 8.230 nan 0.000 0.433 90 Q N -0.769 119.026 119.800 -0.009 0.000 2.096 90 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 90 Q C 2.421 178.413 176.000 -0.013 0.000 0.982 90 Q CA 1.963 57.766 55.803 -0.000 0.000 0.850 90 Q CB -0.025 28.693 28.738 -0.033 0.000 0.901 90 Q HN 0.412 nan 8.270 nan 0.000 0.422 91 S N -0.521 115.132 115.700 -0.078 0.000 2.357 91 S HA -0.115 4.354 4.470 -0.002 0.000 0.221 91 S C 1.623 176.172 174.600 -0.085 0.000 1.031 91 S CA 0.687 58.817 58.200 -0.117 0.000 0.982 91 S CB -0.230 62.841 63.200 -0.214 0.000 0.853 91 S HN 0.423 nan 8.310 nan 0.000 0.458 92 H N 1.360 120.408 119.070 -0.037 0.000 2.457 92 H HA -0.034 4.521 4.556 -0.001 0.000 0.297 92 H C 2.282 177.587 175.328 -0.038 0.000 1.092 92 H CA 1.799 57.816 56.048 -0.050 0.000 1.309 92 H CB -0.306 29.404 29.762 -0.087 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.090 111.527 114.554 0.104 0.000 2.985 93 T HA 0.435 4.784 4.350 -0.002 0.000 0.254 93 T C 1.078 175.793 174.700 0.026 0.000 1.021 93 T CA 0.215 62.343 62.100 0.047 0.000 0.957 93 T CB 0.072 69.001 68.868 0.101 0.000 1.047 93 T HN 0.317 nan 8.240 nan 0.000 0.511 94 A N 4.382 127.224 122.820 0.038 0.000 2.580 94 A HA 0.408 4.726 4.320 -0.002 0.000 0.244 94 A C -1.973 175.621 177.584 0.017 0.000 1.045 94 A CA -0.745 51.308 52.037 0.028 0.000 0.761 94 A CB -0.356 18.651 19.000 0.012 0.000 0.962 94 A HN 0.390 nan 8.150 nan 0.000 0.512 95 P HA 0.379 nan 4.420 nan 0.000 0.278 95 P C -0.252 177.058 177.300 0.017 0.000 1.238 95 P CA 0.027 63.133 63.100 0.011 0.000 0.794 95 P CB 1.435 33.143 31.700 0.013 0.000 0.955 96 T N 1.098 115.664 114.554 0.019 0.000 2.942 96 T HA 0.245 4.594 4.350 -0.002 0.000 0.327 96 T C 0.608 175.324 174.700 0.027 0.000 1.360 96 T CA -0.559 61.555 62.100 0.024 0.000 1.055 96 T CB 0.709 69.594 68.868 0.028 0.000 1.261 96 T HN 0.187 nan 8.240 nan 0.000 0.485 97 N N 1.466 120.182 118.700 0.028 0.000 2.415 97 N HA 0.077 4.816 4.740 -0.002 0.000 0.176 97 N C 0.324 175.854 175.510 0.034 0.000 1.042 97 N CA 0.344 53.411 53.050 0.028 0.000 0.902 97 N CB 0.247 38.748 38.487 0.024 0.000 0.986 97 N HN 0.500 nan 8.380 nan 0.000 0.447 98 K N 1.245 121.668 120.400 0.039 0.000 2.397 98 K HA 0.037 4.356 4.320 -0.002 0.000 0.265 98 K C 0.999 177.631 176.600 0.053 0.000 0.982 98 K CA 0.075 56.390 56.287 0.046 0.000 0.931 98 K CB 0.780 33.312 32.500 0.054 0.000 0.943 98 K HN -0.101 nan 8.250 nan 0.000 0.501 99 K N 0.529 120.961 120.400 0.054 0.000 2.367 99 K HA 0.125 4.444 4.320 -0.002 0.000 0.194 99 K C 0.232 176.888 176.600 0.094 0.000 1.027 99 K CA -0.053 56.271 56.287 0.062 0.000 1.075 99 K CB -0.092 32.431 32.500 0.037 0.000 0.845 99 K HN 0.353 nan 8.250 nan 0.000 0.529 100 L N 0.098 121.380 121.223 0.098 0.000 2.455 100 L HA 0.386 4.725 4.340 -0.002 0.000 0.264 100 L C -1.515 175.419 176.870 0.107 0.000 0.968 100 L CA -0.437 54.486 54.840 0.138 0.000 0.827 100 L CB 2.077 44.210 42.059 0.124 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.064 125.528 120.400 0.107 0.000 2.345 101 K HA 0.658 4.977 4.320 -0.002 0.000 0.255 101 K C -1.679 174.940 176.600 0.031 0.000 0.934 101 K CA -0.557 55.765 56.287 0.058 0.000 0.801 101 K CB 1.415 33.945 32.500 0.050 0.000 1.137 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.743 125.306 120.570 -0.011 0.000 2.418 102 I HA 0.348 4.517 4.170 -0.002 0.000 0.287 102 I C -0.493 175.597 176.117 -0.045 0.000 1.008 102 I CA -0.580 60.684 61.300 -0.059 0.000 1.104 102 I CB 1.871 39.751 38.000 -0.200 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.339 124.927 119.600 -0.020 0.000 2.311 103 M HA 0.315 4.794 4.480 -0.002 0.000 0.325 103 M C -0.325 175.983 176.300 0.014 0.000 1.061 103 M CA -0.552 54.734 55.300 -0.023 0.000 0.957 103 M CB 2.146 34.719 32.600 -0.044 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.176 125.383 120.200 0.011 0.000 2.223 104 E HA 0.255 4.604 4.350 -0.002 0.000 0.282 104 E C -0.478 176.171 176.600 0.081 0.000 1.046 104 E CA -0.157 56.278 56.400 0.058 0.000 0.857 104 E CB 0.624 30.353 29.700 0.048 0.000 1.055 104 E HN 0.550 nan 8.360 nan 0.000 0.409 105 R N 1.191 121.785 120.500 0.157 0.000 3.824 105 R HA -0.193 4.146 4.340 -0.002 0.000 0.502 105 R C -0.862 175.539 176.300 0.169 0.000 0.241 105 R CA 1.105 57.337 56.100 0.220 0.000 1.568 105 R CB -1.646 28.791 30.300 0.228 0.000 1.045 105 R HN 0.908 nan 8.270 nan 0.000 0.545 106 S N -1.762 114.052 115.700 0.190 0.000 2.636 106 S HA 0.378 4.847 4.470 -0.002 0.000 0.268 106 S C 0.604 175.237 174.600 0.054 0.000 1.159 106 S CA -0.353 57.949 58.200 0.171 0.000 0.815 106 S CB 1.160 64.613 63.200 0.422 0.000 1.130 106 S HN 0.731 nan 8.310 nan 0.000 0.471 107 I N 0.506 121.080 120.570 0.005 0.000 2.315 107 I HA -0.103 4.066 4.170 -0.002 0.000 0.251 107 I C 1.632 177.416 176.117 -0.556 0.000 1.125 107 I CA 1.665 62.787 61.300 -0.298 0.000 1.392 107 I CB -0.253 37.501 38.000 -0.411 0.000 1.065 107 I HN 0.683 nan 8.210 nan 0.000 0.424 108 F N 0.634 120.415 119.950 -0.282 0.000 2.084 108 F HA -0.217 4.309 4.527 -0.002 0.000 0.296 108 F C 2.838 178.117 175.800 -0.867 0.000 1.111 108 F CA 1.383 58.967 58.000 -0.693 0.000 1.224 108 F CB -1.087 37.696 39.000 -0.363 0.000 0.991 108 F HN 0.100 nan 8.300 nan 0.000 0.471 109 S N 0.748 116.283 115.700 -0.274 0.000 2.383 109 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 109 S C 2.212 176.825 174.600 0.021 0.000 1.030 109 S CA 0.815 58.921 58.200 -0.157 0.000 1.002 109 S CB -1.100 62.297 63.200 0.329 0.000 0.829 109 S HN 0.344 nan 8.310 nan 0.000 0.467 110 A N 2.544 125.359 122.820 -0.009 0.000 1.883 110 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 110 A C 2.301 179.825 177.584 -0.100 0.000 1.186 110 A CA 1.708 53.754 52.037 0.014 0.000 0.624 110 A CB -0.685 18.256 19.000 -0.098 0.000 0.822 110 A HN 0.536 nan 8.150 nan 0.000 0.444 111 R N -1.759 118.454 120.500 -0.477 0.000 2.055 111 R HA -0.080 4.259 4.340 -0.002 0.000 0.228 111 R C 1.995 178.062 176.300 -0.388 0.000 1.143 111 R CA 1.667 57.334 56.100 -0.722 0.000 0.945 111 R CB -0.434 28.934 30.300 -1.554 0.000 0.841 111 R HN 0.643 nan 8.270 nan 0.000 0.429 112 Y N -0.786 119.248 120.300 -0.444 0.000 2.457 112 Y HA -0.121 4.428 4.550 -0.002 0.000 0.292 112 Y C 2.225 177.923 175.900 -0.338 0.000 1.125 112 Y CA 0.156 57.991 58.100 -0.442 0.000 1.254 112 Y CB 0.338 38.324 38.460 -0.790 0.000 1.012 112 Y HN 0.229 nan 8.280 nan 0.000 0.555 113 C N -1.988 117.196 119.300 -0.193 0.000 2.463 113 C HA 0.104 4.563 4.460 -0.002 0.000 0.322 113 C C 2.223 177.084 174.990 -0.215 0.000 1.556 113 C CA -0.329 58.527 59.018 -0.270 0.000 2.225 113 C CB -1.107 26.324 27.740 -0.515 0.000 1.995 113 C HN 0.340 nan 8.230 nan 0.000 0.678 114 F N 1.744 121.687 119.950 -0.012 0.000 2.060 114 F HA -0.115 4.411 4.527 -0.002 0.000 0.295 114 F C 2.495 178.343 175.800 0.079 0.000 1.120 114 F CA 1.613 59.648 58.000 0.059 0.000 1.205 114 F CB -1.107 37.941 39.000 0.081 0.000 0.986 114 F HN -0.057 nan 8.300 nan 0.000 0.470 115 V N 0.085 120.146 119.914 0.244 0.000 2.287 115 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 115 V C 2.387 178.614 176.094 0.223 0.000 1.053 115 V CA 2.242 64.683 62.300 0.236 0.000 1.027 115 V CB -0.593 31.382 31.823 0.254 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 E N 0.921 121.217 120.200 0.159 0.000 2.070 116 E HA -0.260 4.089 4.350 -0.002 0.000 0.197 116 E C 2.097 178.714 176.600 0.027 0.000 1.004 116 E CA 2.076 58.529 56.400 0.088 0.000 0.805 116 E CB -0.623 29.107 29.700 0.050 0.000 0.744 116 E HN 0.638 nan 8.360 nan 0.000 0.451 117 N N -0.751 117.969 118.700 0.033 0.000 2.142 117 N HA -0.156 4.583 4.740 -0.002 0.000 0.186 117 N C 1.932 177.503 175.510 0.102 0.000 1.023 117 N CA 1.375 54.446 53.050 0.036 0.000 0.852 117 N CB -0.130 38.347 38.487 -0.016 0.000 0.998 117 N HN 0.264 nan 8.380 nan 0.000 0.424 118 M N 0.591 120.285 119.600 0.157 0.000 2.213 118 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 118 M C 2.354 178.715 176.300 0.102 0.000 1.062 118 M CA 1.183 56.585 55.300 0.170 0.000 1.105 118 M CB -0.094 32.630 32.600 0.207 0.000 1.385 118 M HN 0.130 nan 8.290 nan 0.000 0.417 119 R N 0.149 120.680 120.500 0.052 0.000 2.062 119 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 119 R C 2.175 178.434 176.300 -0.067 0.000 1.136 119 R CA 1.588 57.650 56.100 -0.064 0.000 0.948 119 R CB -0.140 29.952 30.300 -0.346 0.000 0.845 119 R HN 0.288 nan 8.270 nan 0.000 0.430 120 R N 0.575 121.042 120.500 -0.055 0.000 2.091 120 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 120 R C 1.716 178.020 176.300 0.006 0.000 1.136 120 R CA 1.992 58.072 56.100 -0.033 0.000 0.959 120 R CB -0.430 29.858 30.300 -0.019 0.000 0.856 120 R HN 0.612 nan 8.270 nan 0.000 0.437 121 N N -0.692 118.034 118.700 0.043 0.000 2.314 121 N HA 0.009 4.748 4.740 -0.002 0.000 0.200 121 N C 0.541 176.081 175.510 0.050 0.000 1.135 121 N CA 0.517 53.603 53.050 0.059 0.000 0.835 121 N CB 0.831 39.380 38.487 0.103 0.000 0.989 121 N HN 0.225 nan 8.380 nan 0.000 0.478 122 G N 0.451 109.272 108.800 0.035 0.000 2.153 122 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.252 122 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.252 122 G C 0.816 175.743 174.900 0.045 0.000 0.994 122 G CA 0.584 45.703 45.100 0.031 0.000 0.698 122 G HN 0.435 nan 8.290 nan 0.000 0.521 123 S N -0.699 115.041 115.700 0.066 0.000 2.355 123 S HA 0.142 4.611 4.470 -0.002 0.000 0.222 123 S C 1.206 175.850 174.600 0.073 0.000 1.031 123 S CA 0.653 58.897 58.200 0.073 0.000 0.993 123 S CB 0.053 63.310 63.200 0.096 0.000 0.859 123 S HN 0.483 nan 8.310 nan 0.000 0.453 124 L N 2.875 124.151 121.223 0.089 0.000 2.260 124 L HA 0.262 4.601 4.340 -0.002 0.000 0.289 124 L C 0.329 177.248 176.870 0.082 0.000 1.057 124 L CA -0.459 54.442 54.840 0.102 0.000 0.811 124 L CB 0.726 42.883 42.059 0.164 0.000 1.184 124 L HN 0.224 nan 8.230 nan 0.000 0.429 125 E N 2.507 122.747 120.200 0.066 0.000 2.392 125 E HA -0.030 4.319 4.350 -0.002 0.000 0.256 125 E C 0.346 177.000 176.600 0.091 0.000 1.145 125 E CA -0.373 56.060 56.400 0.055 0.000 0.929 125 E CB 0.952 30.672 29.700 0.033 0.000 0.998 125 E HN 0.565 nan 8.360 nan 0.000 0.442 126 Q N 1.023 120.869 119.800 0.076 0.000 2.045 126 Q HA -0.195 4.144 4.340 -0.002 0.000 0.206 126 Q C 2.057 178.142 176.000 0.142 0.000 0.991 126 Q CA 2.083 57.955 55.803 0.114 0.000 0.851 126 Q CB -0.488 28.293 28.738 0.071 0.000 0.911 126 Q HN 0.819 nan 8.270 nan 0.000 0.418 127 G N 0.167 109.016 108.800 0.082 0.000 2.442 127 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 127 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 127 G C 1.306 176.242 174.900 0.060 0.000 1.141 127 G CA 0.929 46.064 45.100 0.058 0.000 0.763 127 G HN 0.268 nan 8.290 nan 0.000 0.554 128 M N -1.116 118.528 119.600 0.074 0.000 2.099 128 M HA 0.049 4.528 4.480 -0.002 0.000 0.262 128 M C 2.321 178.681 176.300 0.100 0.000 1.067 128 M CA 1.224 56.564 55.300 0.068 0.000 1.124 128 M CB -0.355 32.282 32.600 0.062 0.000 1.353 128 M HN 0.324 nan 8.290 nan 0.000 0.410 129 Y N 1.529 121.853 120.300 0.040 0.000 2.097 129 Y HA -0.299 4.250 4.550 -0.002 0.000 0.282 129 Y C 2.115 178.055 175.900 0.066 0.000 1.152 129 Y CA 1.822 59.958 58.100 0.060 0.000 1.136 129 Y CB -0.527 37.968 38.460 0.059 0.000 0.975 129 Y HN 0.258 nan 8.280 nan 0.000 0.498 130 N N -0.399 118.301 118.700 -0.001 0.000 2.149 130 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 130 N C 1.770 177.216 175.510 -0.107 0.000 1.019 130 N CA 1.994 54.992 53.050 -0.087 0.000 0.857 130 N CB -0.719 37.789 38.487 0.036 0.000 0.997 130 N HN 0.436 nan 8.380 nan 0.000 0.426 131 T N 2.135 116.661 114.554 -0.046 0.000 2.674 131 T HA -0.011 4.338 4.350 -0.002 0.000 0.265 131 T C 2.187 176.901 174.700 0.024 0.000 1.039 131 T CA 0.647 62.745 62.100 -0.003 0.000 1.150 131 T CB -0.285 68.606 68.868 0.038 0.000 0.864 131 T HN 0.138 nan 8.240 nan 0.000 0.427 132 L N 0.806 121.994 121.223 -0.058 0.000 2.043 132 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 132 L C 2.945 179.704 176.870 -0.186 0.000 1.075 132 L CA 1.282 56.029 54.840 -0.155 0.000 0.752 132 L CB -0.522 41.458 42.059 -0.131 0.000 0.891 132 L HN 0.194 nan 8.230 nan 0.000 0.432 133 E N -0.195 119.891 120.200 -0.190 0.000 2.072 133 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 133 E C 2.164 178.766 176.600 0.003 0.000 0.985 133 E CA 0.829 57.183 56.400 -0.078 0.000 0.801 133 E CB -0.053 29.450 29.700 -0.329 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.171 119.996 120.200 -0.054 0.000 2.085 134 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 134 E C 1.909 178.478 176.600 -0.052 0.000 0.994 134 E CA 0.675 57.034 56.400 -0.069 0.000 0.801 134 E CB -0.479 29.133 29.700 -0.147 0.000 0.743 134 E HN 0.378 nan 8.360 nan 0.000 0.453 135 W N 0.238 121.460 121.300 -0.130 0.000 2.354 135 W HA -0.201 4.459 4.660 -0.001 0.000 0.315 135 W C 2.297 178.775 176.519 -0.067 0.000 1.206 135 W CA 1.314 58.580 57.345 -0.133 0.000 1.290 135 W CB -0.852 28.427 29.460 -0.303 0.000 1.152 135 W HN 0.178 nan 8.180 nan 0.000 0.489 136 Y N 0.419 120.840 120.300 0.201 0.000 2.151 136 Y HA -0.334 4.215 4.550 -0.002 0.000 0.284 136 Y C 2.385 178.323 175.900 0.064 0.000 1.166 136 Y CA 1.603 59.743 58.100 0.066 0.000 1.163 136 Y CB -0.514 37.923 38.460 -0.039 0.000 0.974 136 Y HN -0.089 nan 8.280 nan 0.000 0.511 137 K N -0.779 119.750 120.400 0.215 0.000 2.057 137 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 137 K C 1.916 178.590 176.600 0.123 0.000 1.050 137 K CA 1.581 57.950 56.287 0.136 0.000 0.935 137 K CB -0.464 32.093 32.500 0.094 0.000 0.715 137 K HN 0.256 nan 8.250 nan 0.000 0.439 138 F N 1.799 121.746 119.950 -0.005 0.000 2.186 138 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 138 F C 1.860 177.686 175.800 0.043 0.000 1.090 138 F CA 0.942 58.921 58.000 -0.035 0.000 1.307 138 F CB -0.069 38.826 39.000 -0.175 0.000 1.019 138 F HN -0.134 nan 8.300 nan 0.000 0.489 139 I N 0.895 121.549 120.570 0.140 0.000 2.226 139 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 139 I C 2.303 178.393 176.117 -0.045 0.000 1.100 139 I CA 1.773 63.116 61.300 0.071 0.000 1.374 139 I CB -0.542 37.566 38.000 0.180 0.000 1.057 139 I HN 0.251 nan 8.210 nan 0.000 0.413 140 E N 0.612 120.807 120.200 -0.009 0.000 2.208 140 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 140 E C 1.606 178.173 176.600 -0.055 0.000 0.988 140 E CA 0.989 57.382 56.400 -0.011 0.000 0.828 140 E CB -0.304 29.420 29.700 0.039 0.000 0.763 140 E HN 0.544 nan 8.360 nan 0.000 0.478 141 E N 0.732 120.849 120.200 -0.138 0.000 2.371 141 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 141 E C 1.711 178.174 176.600 -0.229 0.000 1.012 141 E CA 1.139 57.438 56.400 -0.169 0.000 0.860 141 E CB 0.384 29.975 29.700 -0.182 0.000 0.811 141 E HN 0.339 nan 8.360 nan 0.000 0.502 142 S N -1.161 114.353 115.700 -0.309 0.000 2.663 142 S HA 0.239 4.708 4.470 -0.002 0.000 0.247 142 S C 0.433 174.999 174.600 -0.056 0.000 1.074 142 S CA -0.456 57.576 58.200 -0.280 0.000 0.955 142 S CB 0.564 63.379 63.200 -0.643 0.000 0.901 142 S HN -0.029 nan 8.310 nan 0.000 0.505 143 I N 2.367 122.929 120.570 -0.014 0.000 2.474 143 I HA 0.416 4.585 4.170 -0.002 0.000 0.294 143 I C -0.644 175.525 176.117 0.085 0.000 1.005 143 I CA -0.894 60.473 61.300 0.111 0.000 1.113 143 I CB 1.799 39.875 38.000 0.128 0.000 1.289 143 I HN 0.244 nan 8.210 nan 0.000 0.436 144 H N 5.908 124.982 119.070 0.008 0.000 2.723 144 H HA 0.438 4.993 4.556 -0.002 0.000 0.294 144 H C -1.193 174.101 175.328 -0.057 0.000 1.079 144 H CA -0.305 55.724 56.048 -0.032 0.000 1.411 144 H CB 0.810 30.544 29.762 -0.047 0.000 1.439 144 H HN 0.248 nan 8.280 nan 0.000 0.474 145 V N 6.516 126.105 119.914 -0.542 0.000 2.277 145 V HA 0.093 4.212 4.120 -0.002 0.000 0.269 145 V C 0.127 175.873 176.094 -0.580 0.000 1.036 145 V CA -0.806 61.156 62.300 -0.564 0.000 0.821 145 V CB 0.485 31.962 31.823 -0.577 0.000 1.052 145 V HN 0.764 nan 8.190 nan 0.000 0.462 146 Q N 3.731 123.197 119.800 -0.557 0.000 2.271 146 Q HA 0.528 4.867 4.340 -0.002 0.000 0.273 146 Q C -0.180 175.759 176.000 -0.102 0.000 1.051 146 Q CA 0.409 56.046 55.803 -0.277 0.000 0.901 146 Q CB 0.994 29.688 28.738 -0.073 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.773 127.540 122.820 -0.088 0.000 2.547 147 A HA 0.348 4.667 4.320 -0.002 0.000 0.279 147 A C -0.773 176.708 177.584 -0.171 0.000 1.088 147 A CA -0.679 51.316 52.037 -0.071 0.000 0.796 147 A CB 0.944 19.966 19.000 0.036 0.000 1.308 147 A HN 0.866 nan 8.150 nan 0.000 0.415 148 D N 0.870 121.069 120.400 -0.335 0.000 2.423 148 D HA 0.216 4.855 4.640 -0.002 0.000 0.212 148 D C -0.258 175.857 176.300 -0.309 0.000 1.060 148 D CA 0.667 54.386 54.000 -0.468 0.000 0.872 148 D CB 0.985 41.075 40.800 -1.185 0.000 1.012 148 D HN 0.407 nan 8.370 nan 0.000 0.503 149 L N 0.853 121.937 121.223 -0.232 0.000 2.565 149 L HA 0.374 4.713 4.340 -0.002 0.000 0.261 149 L C -1.941 174.904 176.870 -0.042 0.000 0.932 149 L CA -0.453 54.345 54.840 -0.069 0.000 0.878 149 L CB 2.346 44.445 42.059 0.066 0.000 1.333 149 L HN -0.246 nan 8.230 nan 0.000 0.409 150 I N 5.398 125.938 120.570 -0.049 0.000 2.377 150 I HA 0.448 4.617 4.170 -0.002 0.000 0.293 150 I C -0.461 175.645 176.117 -0.018 0.000 0.987 150 I CA -0.426 60.844 61.300 -0.050 0.000 1.185 150 I CB 1.644 39.545 38.000 -0.164 0.000 1.341 150 I HN 0.464 nan 8.210 nan 0.000 0.455 151 I N 6.559 127.139 120.570 0.016 0.000 2.312 151 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 151 I C -0.926 175.217 176.117 0.044 0.000 1.008 151 I CA -0.665 60.647 61.300 0.020 0.000 1.226 151 I CB 0.860 38.871 38.000 0.019 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.925 128.149 120.300 -0.127 0.000 2.404 152 Y HA 0.355 4.904 4.550 -0.002 0.000 0.344 152 Y C -0.346 175.479 175.900 -0.125 0.000 0.970 152 Y CA -1.405 56.620 58.100 -0.125 0.000 1.180 152 Y CB 0.699 39.065 38.460 -0.156 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.175 129.414 121.223 0.028 0.000 2.395 153 L HA 0.275 4.614 4.340 -0.002 0.000 0.268 153 L C 0.759 177.438 176.870 -0.318 0.000 1.223 153 L CA 0.013 54.745 54.840 -0.180 0.000 1.093 153 L CB -0.262 41.721 42.059 -0.126 0.000 1.349 153 L HN 0.508 nan 8.230 nan 0.000 0.427 154 R N 2.233 122.308 120.500 -0.709 0.000 2.442 154 R HA 0.308 4.647 4.340 -0.002 0.000 0.291 154 R C -0.132 175.996 176.300 -0.286 0.000 1.069 154 R CA 0.182 55.805 56.100 -0.795 0.000 1.022 154 R CB 0.816 30.559 30.300 -0.928 0.000 0.976 154 R HN 0.608 nan 8.270 nan 0.000 0.443 155 T N -0.388 114.097 114.554 -0.116 0.000 2.843 155 T HA 0.294 4.643 4.350 -0.002 0.000 0.302 155 T C -0.478 174.161 174.700 -0.101 0.000 1.232 155 T CA -1.024 61.032 62.100 -0.073 0.000 1.009 155 T CB 1.439 70.276 68.868 -0.051 0.000 1.254 155 T HN 0.511 nan 8.240 nan 0.000 0.504 156 S N 0.633 116.247 115.700 -0.143 0.000 2.565 156 S HA 0.392 4.861 4.470 -0.002 0.000 0.274 156 S C -1.883 172.583 174.600 -0.223 0.000 1.309 156 S CA -1.050 56.996 58.200 -0.257 0.000 1.043 156 S CB 0.653 63.770 63.200 -0.139 0.000 0.939 156 S HN 0.525 nan 8.310 nan 0.000 0.504 157 P HA -0.136 nan 4.420 nan 0.000 0.217 157 P C 0.916 178.218 177.300 0.002 0.000 1.148 157 P CA 1.316 64.339 63.100 -0.128 0.000 0.828 157 P CB 0.038 31.662 31.700 -0.127 0.000 0.783 158 E N -0.892 119.309 120.200 0.002 0.000 2.072 158 E HA -0.101 4.247 4.350 -0.002 0.000 0.191 158 E C 2.028 178.681 176.600 0.089 0.000 0.985 158 E CA 0.875 57.329 56.400 0.090 0.000 0.801 158 E CB -1.214 28.517 29.700 0.052 0.000 0.750 158 E HN 0.019 nan 8.360 nan 0.000 0.452 159 V N 1.128 121.057 119.914 0.024 0.000 2.407 159 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 159 V C 2.178 178.288 176.094 0.027 0.000 1.055 159 V CA 1.753 64.058 62.300 0.009 0.000 1.049 159 V CB -0.844 30.970 31.823 -0.014 0.000 0.662 159 V HN 0.350 nan 8.190 nan 0.000 0.455 160 A N -0.436 122.410 122.820 0.045 0.000 1.845 160 A HA -0.274 4.045 4.320 -0.002 0.000 0.215 160 A C 2.205 179.870 177.584 0.134 0.000 1.195 160 A CA 2.061 54.142 52.037 0.074 0.000 0.616 160 A CB -0.938 18.105 19.000 0.072 0.000 0.832 160 A HN 0.573 nan 8.150 nan 0.000 0.443 161 Y N 0.983 121.293 120.300 0.016 0.000 2.102 161 Y HA -0.286 4.264 4.550 -0.001 0.000 0.280 161 Y C 2.263 178.174 175.900 0.019 0.000 1.178 161 Y CA 2.418 60.533 58.100 0.025 0.000 1.146 161 Y CB -0.715 37.756 38.460 0.018 0.000 0.968 161 Y HN 0.401 nan 8.280 nan 0.000 0.504 162 E N 0.260 120.386 120.200 -0.123 0.000 2.038 162 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 162 E C 2.520 179.042 176.600 -0.130 0.000 1.000 162 E CA 1.696 57.963 56.400 -0.222 0.000 0.803 162 E CB -0.463 29.169 29.700 -0.114 0.000 0.750 162 E HN 0.473 nan 8.360 nan 0.000 0.448 163 R N -0.096 120.378 120.500 -0.043 0.000 2.105 163 R HA -0.096 4.243 4.340 -0.002 0.000 0.239 163 R C 2.315 178.612 176.300 -0.005 0.000 1.135 163 R CA 1.503 57.595 56.100 -0.013 0.000 0.967 163 R CB -0.364 29.945 30.300 0.016 0.000 0.861 163 R HN 0.226 nan 8.270 nan 0.000 0.442 164 I N -0.010 120.570 120.570 0.016 0.000 2.315 164 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 164 I C 2.504 178.617 176.117 -0.005 0.000 1.117 164 I CA 1.133 62.457 61.300 0.040 0.000 1.404 164 I CB -0.259 37.809 38.000 0.113 0.000 1.071 164 I HN 0.163 nan 8.210 nan 0.000 0.419 165 R N 0.418 120.869 120.500 -0.083 0.000 2.096 165 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 165 R C 2.173 178.433 176.300 -0.067 0.000 1.127 165 R CA 1.166 57.201 56.100 -0.109 0.000 0.968 165 R CB -0.239 29.915 30.300 -0.244 0.000 0.861 165 R HN 0.494 nan 8.270 nan 0.000 0.440 166 Q N 0.137 119.901 119.800 -0.060 0.000 2.437 166 Q HA -0.064 4.275 4.340 -0.002 0.000 0.210 166 Q C 0.266 176.256 176.000 -0.016 0.000 0.972 166 Q CA 0.828 56.609 55.803 -0.037 0.000 0.903 166 Q CB 0.285 29.004 28.738 -0.032 0.000 0.967 166 Q HN 0.285 nan 8.270 nan 0.000 0.486 175 V N 1.431 121.328 119.914 -0.028 0.000 2.851 175 V HA 0.789 4.908 4.120 -0.002 0.000 0.307 175 V C -2.562 173.536 176.094 0.006 0.000 1.129 175 V CA -1.207 61.069 62.300 -0.040 0.000 0.932 175 V CB 1.467 33.333 31.823 0.071 0.000 1.024 175 V HN 0.956 nan 8.190 nan 0.000 0.426 176 P HA 0.082 nan 4.420 nan 0.000 0.266 176 P C 0.732 177.954 177.300 -0.129 0.000 1.193 176 P CA -0.103 62.942 63.100 -0.091 0.000 0.770 176 P CB 1.101 32.781 31.700 -0.034 0.000 0.836 177 L N 2.614 123.630 121.223 -0.345 0.000 2.141 177 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 177 L C 2.469 179.284 176.870 -0.092 0.000 1.094 177 L CA 1.910 56.551 54.840 -0.331 0.000 0.763 177 L CB -0.762 41.013 42.059 -0.473 0.000 0.908 177 L HN 0.364 nan 8.230 nan 0.000 0.437 178 K N -1.569 118.806 120.400 -0.042 0.000 2.063 178 K HA -0.295 4.024 4.320 -0.002 0.000 0.208 178 K C 2.206 178.866 176.600 0.100 0.000 1.048 178 K CA 1.971 58.274 56.287 0.028 0.000 0.928 178 K CB -0.537 31.983 32.500 0.034 0.000 0.713 178 K HN 0.415 nan 8.250 nan 0.000 0.442 179 Y N 1.181 121.480 120.300 -0.000 0.000 2.145 179 Y HA -0.169 4.380 4.550 -0.002 0.000 0.286 179 Y C 1.676 177.612 175.900 0.059 0.000 1.145 179 Y CA 1.654 59.782 58.100 0.046 0.000 1.148 179 Y CB -0.223 38.281 38.460 0.072 0.000 0.981 179 Y HN 0.024 nan 8.280 nan 0.000 0.507 180 L N -0.317 120.955 121.223 0.082 0.000 2.131 180 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 180 L C 2.506 179.388 176.870 0.019 0.000 1.092 180 L CA 1.499 56.351 54.840 0.020 0.000 0.759 180 L CB -0.505 41.595 42.059 0.068 0.000 0.903 180 L HN 0.274 nan 8.230 nan 0.000 0.435 181 Q N -0.193 119.622 119.800 0.025 0.000 2.046 181 Q HA -0.230 4.109 4.340 -0.002 0.000 0.200 181 Q C 2.145 178.192 176.000 0.078 0.000 0.975 181 Q CA 1.728 57.565 55.803 0.058 0.000 0.836 181 Q CB 0.033 28.792 28.738 0.036 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.222 120.432 120.200 0.017 0.000 2.058 182 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 182 E C 2.018 178.585 176.600 -0.055 0.000 0.997 182 E CA 1.109 57.501 56.400 -0.014 0.000 0.801 182 E CB -0.129 29.553 29.700 -0.029 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.131 121.264 121.223 -0.149 0.000 2.012 183 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 183 L C 2.654 179.570 176.870 0.075 0.000 1.073 183 L CA 1.663 56.413 54.840 -0.149 0.000 0.748 183 L CB -0.500 41.383 42.059 -0.294 0.000 0.891 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 H N 0.007 119.078 119.070 0.002 0.000 2.290 184 H HA -0.205 4.350 4.556 -0.002 0.000 0.298 184 H C 2.181 177.577 175.328 0.113 0.000 1.087 184 H CA 1.895 57.980 56.048 0.062 0.000 1.291 184 H CB 0.131 29.915 29.762 0.036 0.000 1.369 184 H HN 0.125 nan 8.280 nan 0.000 0.492 185 E N 0.435 120.644 120.200 0.014 0.000 2.085 185 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 185 E C 2.582 179.169 176.600 -0.022 0.000 0.994 185 E CA 1.063 57.452 56.400 -0.018 0.000 0.801 185 E CB -0.396 29.340 29.700 0.060 0.000 0.743 185 E HN 0.542 nan 8.360 nan 0.000 0.453 186 L N -0.434 120.785 121.223 -0.007 0.000 2.093 186 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 186 L C 2.340 179.208 176.870 -0.004 0.000 1.085 186 L CA 1.043 55.871 54.840 -0.020 0.000 0.755 186 L CB -0.291 41.725 42.059 -0.072 0.000 0.904 186 L HN 0.178 nan 8.230 nan 0.000 0.435 187 H N -0.512 118.523 119.070 -0.059 0.000 2.387 187 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 187 H C 2.268 177.460 175.328 -0.227 0.000 1.090 187 H CA 1.383 57.386 56.048 -0.075 0.000 1.332 187 H CB 0.214 29.907 29.762 -0.114 0.000 1.386 187 H HN 0.220 nan 8.280 nan 0.000 0.516 188 E N 0.374 120.509 120.200 -0.108 0.000 2.047 188 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 188 E C 1.685 178.167 176.600 -0.198 0.000 0.987 188 E CA 1.042 57.318 56.400 -0.207 0.000 0.799 188 E CB -0.103 29.443 29.700 -0.257 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.108 120.503 120.400 -0.008 0.000 2.133 189 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 189 D C 1.602 177.923 176.300 0.035 0.000 0.997 189 D CA 0.920 54.963 54.000 0.073 0.000 0.840 189 D CB -0.423 40.411 40.800 0.057 0.000 0.947 189 D HN 0.278 nan 8.370 nan 0.000 0.452 190 W N 1.073 122.247 121.300 -0.211 0.000 2.408 190 W HA 0.034 4.693 4.660 -0.002 0.000 0.311 190 W C 1.801 178.172 176.519 -0.247 0.000 1.190 190 W CA 0.913 58.103 57.345 -0.259 0.000 1.321 190 W CB -0.598 28.700 29.460 -0.270 0.000 1.143 190 W HN -0.079 nan 8.180 nan 0.000 0.501 191 L N -0.073 120.859 121.223 -0.485 0.000 2.463 191 L HA -0.016 4.323 4.340 -0.002 0.000 0.219 191 L C 1.897 178.555 176.870 -0.354 0.000 1.088 191 L CA 0.007 54.434 54.840 -0.688 0.000 0.849 191 L CB -0.228 41.212 42.059 -1.032 0.000 1.012 191 L HN -0.040 nan 8.230 nan 0.000 0.468 192 I N -1.228 119.163 120.570 -0.298 0.000 3.341 192 I HA -0.008 4.161 4.170 -0.002 0.000 0.243 192 I C 2.238 178.231 176.117 -0.207 0.000 1.094 192 I CA 0.816 61.953 61.300 -0.271 0.000 1.507 192 I CB -1.186 36.578 38.000 -0.394 0.000 1.441 192 I HN 0.171 nan 8.210 nan 0.000 0.465 193 H N 1.928 120.974 119.070 -0.039 0.000 2.563 193 H HA 0.072 4.627 4.556 -0.002 0.000 0.272 193 H C 0.372 175.674 175.328 -0.042 0.000 1.005 193 H CA 0.134 56.162 56.048 -0.033 0.000 1.171 193 H CB -0.315 29.432 29.762 -0.025 0.000 1.351 193 H HN 0.395 nan 8.280 nan 0.000 0.602 194 Q N 0.014 119.817 119.800 0.005 0.000 2.457 194 Q HA -0.250 4.089 4.340 -0.002 0.000 0.283 194 Q C 0.875 176.871 176.000 -0.008 0.000 1.234 194 Q CA 0.255 56.044 55.803 -0.023 0.000 0.877 194 Q CB -0.655 28.064 28.738 -0.032 0.000 1.250 194 Q HN 0.405 nan 8.270 nan 0.000 0.481 195 R N -0.490 120.015 120.500 0.007 0.000 2.299 195 R HA 0.096 4.435 4.340 -0.002 0.000 0.197 195 R C 0.290 176.543 176.300 -0.078 0.000 0.971 195 R CA 0.559 56.649 56.100 -0.017 0.000 1.030 195 R CB 0.376 30.679 30.300 0.005 0.000 0.932 195 R HN -0.011 nan 8.270 nan 0.000 0.477 196 R N 0.527 120.956 120.500 -0.118 0.000 2.599 196 R HA 0.302 4.641 4.340 -0.002 0.000 0.295 196 R C -2.589 173.597 176.300 -0.190 0.000 0.963 196 R CA -2.507 53.420 56.100 -0.287 0.000 0.883 196 R CB 1.155 31.035 30.300 -0.701 0.000 1.171 196 R HN -0.163 nan 8.270 nan 0.000 0.450 197 P HA 0.020 nan 4.420 nan 0.000 0.264 197 P C -1.110 176.176 177.300 -0.025 0.000 1.236 197 P CA -0.155 62.904 63.100 -0.069 0.000 0.811 197 P CB 0.981 32.659 31.700 -0.036 0.000 0.840 198 Q N 2.227 122.021 119.800 -0.011 0.000 2.394 198 Q HA 0.272 4.611 4.340 -0.002 0.000 0.259 198 Q C 1.203 177.158 176.000 -0.074 0.000 1.021 198 Q CA -0.262 55.520 55.803 -0.035 0.000 0.805 198 Q CB 0.969 29.691 28.738 -0.027 0.000 1.226 198 Q HN 0.260 nan 8.270 nan 0.000 0.476 199 S N 1.761 117.415 115.700 -0.077 0.000 2.365 199 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 199 S C 0.899 175.456 174.600 -0.072 0.000 1.039 199 S CA 1.273 59.437 58.200 -0.061 0.000 1.033 199 S CB -0.244 62.928 63.200 -0.047 0.000 0.887 199 S HN 0.881 nan 8.310 nan 0.000 0.447 200 C N 2.367 121.604 119.300 -0.105 0.000 2.422 200 C HA 0.566 5.025 4.460 -0.002 0.000 0.364 200 C C 0.222 175.156 174.990 -0.094 0.000 1.251 200 C CA -1.583 57.379 59.018 -0.094 0.000 2.441 200 C CB 0.124 27.795 27.740 -0.115 0.000 2.393 200 C HN 0.273 nan 8.230 nan 0.000 0.606 201 K N 2.078 122.440 120.400 -0.063 0.000 2.368 201 K HA 0.370 4.689 4.320 -0.002 0.000 0.282 201 K C -0.407 176.150 176.600 -0.072 0.000 1.035 201 K CA 0.060 56.317 56.287 -0.051 0.000 0.973 201 K CB 0.962 33.459 32.500 -0.006 0.000 0.957 201 K HN 0.640 nan 8.250 nan 0.000 0.474 202 V N 4.285 124.142 119.914 -0.095 0.000 2.481 202 V HA 0.291 4.410 4.120 -0.002 0.000 0.286 202 V C -0.245 175.821 176.094 -0.046 0.000 1.042 202 V CA -0.978 61.256 62.300 -0.111 0.000 0.928 202 V CB 1.275 32.989 31.823 -0.182 0.000 0.986 202 V HN 0.520 nan 8.190 nan 0.000 0.462 203 L N 6.218 127.431 121.223 -0.017 0.000 2.372 203 L HA 0.629 4.968 4.340 -0.002 0.000 0.273 203 L C -0.566 176.308 176.870 0.007 0.000 0.989 203 L CA -0.076 54.768 54.840 0.006 0.000 0.841 203 L CB 1.749 43.825 42.059 0.029 0.000 1.225 203 L HN 0.437 nan 8.230 nan 0.000 0.414 204 V N 6.247 126.155 119.914 -0.011 0.000 2.432 204 V HA 0.449 4.568 4.120 -0.002 0.000 0.275 204 V C 0.215 176.253 176.094 -0.094 0.000 1.043 204 V CA -0.456 61.809 62.300 -0.058 0.000 0.925 204 V CB 1.106 32.886 31.823 -0.072 0.000 0.985 204 V HN 0.612 nan 8.190 nan 0.000 0.466 205 L N 3.357 124.490 121.223 -0.149 0.000 2.334 205 L HA 0.582 4.921 4.340 -0.002 0.000 0.276 205 L C -0.462 176.307 176.870 -0.169 0.000 1.014 205 L CA -0.675 54.087 54.840 -0.129 0.000 0.815 205 L CB 2.022 44.005 42.059 -0.127 0.000 1.268 205 L HN 0.536 nan 8.230 nan 0.000 0.428 206 D N 1.907 122.241 120.400 -0.110 0.000 2.313 206 D HA 0.433 5.072 4.640 -0.002 0.000 0.239 206 D C 0.069 176.323 176.300 -0.075 0.000 1.142 206 D CA -0.142 53.797 54.000 -0.102 0.000 0.847 206 D CB 1.837 42.596 40.800 -0.067 0.000 1.082 206 D HN 0.598 nan 8.370 nan 0.000 0.480 207 A N 4.021 126.787 122.820 -0.089 0.000 2.606 207 A HA 0.227 4.546 4.320 -0.002 0.000 0.290 207 A C 0.223 177.782 177.584 -0.042 0.000 1.174 207 A CA -0.504 51.495 52.037 -0.063 0.000 0.958 207 A CB 0.152 19.100 19.000 -0.087 0.000 1.194 207 A HN 0.443 nan 8.150 nan 0.000 0.526 208 D N 0.000 120.376 120.400 -0.041 0.000 6.856 208 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 208 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 208 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683