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 2vp9_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK 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 0.000 174.712 174.700 0.020 0.000 1.109 12 T CA 0.000 62.102 62.100 0.003 0.000 1.349 12 T CB 0.000 68.868 68.868 0.001 0.000 0.612 13 K N 1.173 121.582 120.400 0.014 0.000 2.202 13 K HA 0.488 4.807 4.320 -0.001 0.000 0.264 13 K C -0.516 176.144 176.600 0.101 0.000 1.010 13 K CA -0.689 55.629 56.287 0.052 0.000 0.940 13 K CB 0.484 33.019 32.500 0.059 0.000 0.983 13 K HN 0.293 nan 8.250 nan 0.000 0.475 14 Y N 1.256 121.568 120.300 0.019 0.000 2.597 14 Y HA 0.012 4.563 4.550 0.001 0.000 0.336 14 Y C 0.976 176.918 175.900 0.070 0.000 1.216 14 Y CA 1.110 59.232 58.100 0.037 0.000 1.463 14 Y CB 0.270 38.754 38.460 0.040 0.000 1.303 14 Y HN 0.862 nan 8.280 nan 0.000 0.576 15 A N 2.960 125.393 122.820 -0.644 0.000 3.721 15 A HA -0.363 3.956 4.320 -0.001 0.000 0.270 15 A C 0.771 178.260 177.584 -0.158 0.000 1.036 15 A CA 1.122 52.868 52.037 -0.485 0.000 1.102 15 A CB -2.567 16.162 19.000 -0.452 0.000 1.100 15 A HN 0.867 nan 8.150 nan 0.000 0.887 16 E N -0.276 119.829 120.200 -0.158 0.000 2.568 16 E HA 0.303 4.653 4.350 -0.001 0.000 0.262 16 E C 1.368 177.791 176.600 -0.296 0.000 0.961 16 E CA 1.463 57.640 56.400 -0.371 0.000 0.945 16 E CB -0.181 29.378 29.700 -0.236 0.000 0.924 16 E HN 1.934 nan 8.360 nan 0.000 0.467 17 G N 3.375 111.945 108.800 -0.383 0.000 2.296 17 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.282 17 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.282 17 G C 0.649 175.499 174.900 -0.082 0.000 1.014 17 G CA 1.007 46.002 45.100 -0.175 0.000 0.812 17 G HN 0.786 nan 8.290 nan 0.000 0.508 18 T N -4.042 110.478 114.554 -0.056 0.000 3.084 18 T HA 0.491 4.841 4.350 -0.001 0.000 0.270 18 T C 0.427 175.137 174.700 0.016 0.000 1.008 18 T CA 0.155 62.238 62.100 -0.028 0.000 0.900 18 T CB 0.652 69.479 68.868 -0.069 0.000 1.084 18 T HN 0.291 nan 8.240 nan 0.000 0.538 19 Q N 2.370 122.206 119.800 0.060 0.000 2.356 19 Q HA 0.501 4.840 4.340 -0.001 0.000 0.270 19 Q C -2.743 173.313 176.000 0.094 0.000 1.058 19 Q CA -1.845 54.010 55.803 0.086 0.000 0.802 19 Q CB 2.745 31.561 28.738 0.131 0.000 1.303 19 Q HN 0.277 nan 8.270 nan 0.000 0.444 20 P HA 0.244 nan 4.420 nan 0.000 0.282 20 P C -0.287 177.103 177.300 0.150 0.000 1.287 20 P CA -0.693 62.480 63.100 0.122 0.000 0.792 20 P CB 0.567 32.337 31.700 0.116 0.000 1.163 21 F N 0.617 120.593 119.950 0.042 0.000 2.579 21 F HA -0.018 4.509 4.527 -0.000 0.000 0.397 21 F C 0.127 175.951 175.800 0.040 0.000 1.027 21 F CA 1.499 59.523 58.000 0.040 0.000 1.217 21 F CB -0.106 38.912 39.000 0.030 0.000 0.986 21 F HN 0.096 nan 8.300 nan 0.000 0.551 22 T N 6.104 120.426 114.554 -0.387 0.000 2.841 22 T HA 0.578 4.927 4.350 -0.001 0.000 0.283 22 T C -0.974 173.580 174.700 -0.243 0.000 1.000 22 T CA -0.620 61.376 62.100 -0.175 0.000 0.977 22 T CB 1.603 70.428 68.868 -0.072 0.000 0.979 22 T HN 0.331 nan 8.240 nan 0.000 0.446 23 V N 4.685 124.562 119.914 -0.063 0.000 2.495 23 V HA 0.523 4.643 4.120 -0.001 0.000 0.298 23 V C -0.579 175.522 176.094 0.011 0.000 1.031 23 V CA -0.847 61.440 62.300 -0.022 0.000 0.871 23 V CB 1.602 33.459 31.823 0.057 0.000 0.988 23 V HN 0.696 nan 8.190 nan 0.000 0.432 24 L N 5.556 126.803 121.223 0.040 0.000 2.305 24 L HA 0.554 4.894 4.340 -0.001 0.000 0.284 24 L C -0.627 176.300 176.870 0.095 0.000 1.013 24 L CA -0.670 54.228 54.840 0.097 0.000 0.819 24 L CB 1.539 43.710 42.059 0.187 0.000 1.227 24 L HN 0.394 nan 8.230 nan 0.000 0.417 25 I N 3.339 123.970 120.570 0.101 0.000 2.308 25 I HA 0.245 4.414 4.170 -0.001 0.000 0.293 25 I C 0.390 176.608 176.117 0.169 0.000 1.078 25 I CA -0.079 61.287 61.300 0.109 0.000 1.292 25 I CB 0.246 38.319 38.000 0.120 0.000 1.423 25 I HN 0.589 nan 8.210 nan 0.000 0.493 26 E N 4.386 124.693 120.200 0.180 0.000 2.202 26 E HA 0.838 5.188 4.350 -0.001 0.000 0.272 26 E C 0.167 176.967 176.600 0.334 0.000 0.951 26 E CA -0.601 55.971 56.400 0.286 0.000 0.813 26 E CB 2.965 32.785 29.700 0.199 0.000 1.151 26 E HN 0.794 nan 8.360 nan 0.000 0.398 27 G N 1.579 110.611 108.800 0.387 0.000 2.377 27 G HA2 0.029 3.989 3.960 -0.001 0.000 0.297 27 G HA3 0.029 3.989 3.960 -0.001 0.000 0.297 27 G C -0.763 174.160 174.900 0.037 0.000 1.547 27 G CA -0.921 44.321 45.100 0.237 0.000 0.833 27 G HN 0.316 nan 8.290 nan 0.000 0.583 28 N N -0.574 118.030 118.700 -0.160 0.000 2.297 28 N HA 0.180 4.920 4.740 -0.001 0.000 0.232 28 N C 0.986 176.578 175.510 0.136 0.000 1.311 28 N CA -0.304 52.682 53.050 -0.106 0.000 0.897 28 N CB 0.267 38.719 38.487 -0.058 0.000 1.137 28 N HN 0.456 nan 8.380 nan 0.000 0.449 29 I N 0.517 121.222 120.570 0.224 0.000 2.683 29 I HA 0.010 4.179 4.170 -0.001 0.000 0.286 29 I C 1.559 177.771 176.117 0.159 0.000 1.175 29 I CA 0.523 61.971 61.300 0.248 0.000 1.429 29 I CB -0.105 38.081 38.000 0.310 0.000 1.371 29 I HN 0.755 nan 8.210 nan 0.000 0.569 30 G N 4.138 113.016 108.800 0.131 0.000 2.176 30 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 30 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 30 G C 0.658 175.603 174.900 0.075 0.000 1.024 30 G CA 0.506 45.660 45.100 0.089 0.000 0.755 30 G HN 0.831 nan 8.290 nan 0.000 0.507 31 S N -0.864 114.885 115.700 0.082 0.000 2.605 31 S HA 0.456 4.925 4.470 -0.001 0.000 0.217 31 S C 1.856 176.490 174.600 0.057 0.000 0.958 31 S CA 0.894 59.129 58.200 0.058 0.000 0.919 31 S CB 0.521 63.756 63.200 0.057 0.000 0.780 31 S HN 2.268 nan 8.310 nan 0.000 0.507 32 G N 1.621 110.466 108.800 0.075 0.000 2.149 32 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 32 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 32 G C 0.651 175.627 174.900 0.126 0.000 1.018 32 G CA 0.435 45.588 45.100 0.088 0.000 0.728 32 G HN 0.512 nan 8.290 nan 0.000 0.508 33 K N -0.626 119.849 120.400 0.127 0.000 2.026 33 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 33 K C 2.697 179.399 176.600 0.171 0.000 1.048 33 K CA 1.840 58.225 56.287 0.164 0.000 0.929 33 K CB -0.310 32.280 32.500 0.150 0.000 0.713 33 K HN 0.354 nan 8.250 nan 0.000 0.439 34 T N 0.769 115.390 114.554 0.111 0.000 2.684 34 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 34 T C 1.934 176.666 174.700 0.052 0.000 1.036 34 T CA 1.944 64.087 62.100 0.072 0.000 1.148 34 T CB -0.474 68.421 68.868 0.044 0.000 0.863 34 T HN 0.286 nan 8.240 nan 0.000 0.436 35 T N 0.899 115.482 114.554 0.049 0.000 2.607 35 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 35 T C 1.614 176.271 174.700 -0.071 0.000 1.049 35 T CA 1.627 63.716 62.100 -0.018 0.000 1.162 35 T CB -0.638 68.243 68.868 0.021 0.000 0.863 35 T HN 0.455 nan 8.240 nan 0.000 0.424 36 Y N 1.470 121.755 120.300 -0.025 0.000 2.151 36 Y HA -0.115 4.434 4.550 -0.001 0.000 0.284 36 Y C 1.994 178.000 175.900 0.177 0.000 1.166 36 Y CA 1.220 59.369 58.100 0.082 0.000 1.163 36 Y CB -0.487 38.072 38.460 0.165 0.000 0.974 36 Y HN 0.157 nan 8.280 nan 0.000 0.511 37 L N 0.059 121.387 121.223 0.176 0.000 2.395 37 L HA -0.165 4.174 4.340 -0.001 0.000 0.218 37 L C 1.954 178.905 176.870 0.134 0.000 1.130 37 L CA 0.555 55.500 54.840 0.176 0.000 0.826 37 L CB -0.496 41.639 42.059 0.127 0.000 0.941 37 L HN 0.225 nan 8.230 nan 0.000 0.451 38 N N -0.571 118.115 118.700 -0.023 0.000 2.289 38 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 38 N C 1.681 177.175 175.510 -0.027 0.000 1.016 38 N CA 1.046 54.061 53.050 -0.057 0.000 0.872 38 N CB -0.235 38.176 38.487 -0.127 0.000 0.973 38 N HN 0.394 nan 8.380 nan 0.000 0.433 39 H N -0.998 118.064 119.070 -0.012 0.000 2.521 39 H HA -0.001 4.555 4.556 -0.001 0.000 0.286 39 H C 1.045 176.277 175.328 -0.160 0.000 1.034 39 H CA 0.561 56.513 56.048 -0.161 0.000 1.278 39 H CB -0.257 29.287 29.762 -0.364 0.000 1.386 39 H HN 0.267 nan 8.280 nan 0.000 0.567 40 F N 0.090 120.114 119.950 0.124 0.000 2.727 40 F HA 0.109 4.635 4.527 -0.000 0.000 0.302 40 F C 2.236 178.162 175.800 0.209 0.000 1.097 40 F CA 0.002 58.152 58.000 0.251 0.000 1.330 40 F CB 0.306 39.373 39.000 0.112 0.000 1.084 40 F HN 0.094 nan 8.300 nan 0.000 0.578 41 E N 1.447 121.764 120.200 0.196 0.000 2.150 41 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 41 E C 2.004 178.590 176.600 -0.022 0.000 0.985 41 E CA 1.136 57.588 56.400 0.085 0.000 0.814 41 E CB 0.064 29.787 29.700 0.038 0.000 0.752 41 E HN 0.418 nan 8.360 nan 0.000 0.466 42 K N -0.485 119.803 120.400 -0.186 0.000 2.281 42 K HA -0.184 4.135 4.320 -0.001 0.000 0.203 42 K C 0.810 177.174 176.600 -0.393 0.000 1.046 42 K CA 1.301 57.364 56.287 -0.373 0.000 0.938 42 K CB -0.277 31.871 32.500 -0.587 0.000 0.737 42 K HN 0.312 nan 8.250 nan 0.000 0.458 43 Y N 1.100 121.427 120.300 0.044 0.000 2.493 43 Y HA 0.214 4.764 4.550 -0.001 0.000 0.275 43 Y C 1.630 177.569 175.900 0.064 0.000 1.183 43 Y CA -0.590 57.544 58.100 0.057 0.000 1.258 43 Y CB 0.295 38.808 38.460 0.088 0.000 1.108 43 Y HN -0.122 nan 8.280 nan 0.000 0.521 44 K N 0.799 121.283 120.400 0.140 0.000 2.127 44 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 44 K C 1.029 177.682 176.600 0.090 0.000 1.050 44 K CA 1.645 57.992 56.287 0.100 0.000 0.929 44 K CB -0.323 32.207 32.500 0.050 0.000 0.715 44 K HN 0.432 nan 8.250 nan 0.000 0.457 45 N N 0.770 119.518 118.700 0.080 0.000 2.453 45 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 45 N C 0.458 176.013 175.510 0.075 0.000 1.041 45 N CA 1.152 54.240 53.050 0.064 0.000 0.900 45 N CB 0.008 38.524 38.487 0.048 0.000 0.961 45 N HN 0.332 nan 8.380 nan 0.000 0.443 46 D N -1.157 119.307 120.400 0.106 0.000 2.500 46 D HA 0.303 4.942 4.640 -0.001 0.000 0.218 46 D C -0.309 176.048 176.300 0.095 0.000 1.140 46 D CA 0.021 54.078 54.000 0.094 0.000 0.830 46 D CB 1.410 42.271 40.800 0.103 0.000 1.055 46 D HN 0.085 nan 8.370 nan 0.000 0.512 47 I N 0.927 121.565 120.570 0.114 0.000 2.478 47 I HA 0.211 4.380 4.170 -0.001 0.000 0.287 47 I C -0.690 175.478 176.117 0.085 0.000 1.042 47 I CA -0.983 60.382 61.300 0.108 0.000 1.067 47 I CB 2.100 40.195 38.000 0.157 0.000 1.233 47 I HN 0.004 nan 8.210 nan 0.000 0.431 48 C N 8.037 127.373 119.300 0.061 0.000 2.566 48 C HA 0.376 4.836 4.460 -0.001 0.000 0.393 48 C C -0.133 174.872 174.990 0.025 0.000 1.309 48 C CA -0.242 58.800 59.018 0.040 0.000 1.801 48 C CB -0.572 27.187 27.740 0.032 0.000 2.493 48 C HN 0.649 nan 8.230 nan 0.000 0.575 49 L N 8.157 129.392 121.223 0.020 0.000 2.388 49 L HA 0.496 4.836 4.340 -0.001 0.000 0.267 49 L C -1.127 175.735 176.870 -0.014 0.000 0.995 49 L CA -0.283 54.561 54.840 0.006 0.000 0.864 49 L CB 1.103 43.189 42.059 0.045 0.000 1.216 49 L HN 0.728 nan 8.230 nan 0.000 0.430 50 L N 4.681 125.882 121.223 -0.036 0.000 2.324 50 L HA 0.327 4.667 4.340 -0.001 0.000 0.274 50 L C 0.690 177.522 176.870 -0.063 0.000 1.012 50 L CA -0.439 54.368 54.840 -0.055 0.000 0.859 50 L CB 1.854 43.868 42.059 -0.074 0.000 1.224 50 L HN 0.583 nan 8.230 nan 0.000 0.429 51 T N -1.269 113.248 114.554 -0.061 0.000 2.813 51 T HA 0.142 4.492 4.350 -0.001 0.000 0.297 51 T C 0.234 174.863 174.700 -0.118 0.000 1.036 51 T CA -0.723 61.339 62.100 -0.065 0.000 1.044 51 T CB 1.257 70.092 68.868 -0.054 0.000 0.993 51 T HN 0.488 nan 8.240 nan 0.000 0.535 52 E N 2.041 122.168 120.200 -0.121 0.000 2.480 52 E HA 0.062 4.411 4.350 -0.001 0.000 0.258 52 E C -1.920 174.426 176.600 -0.424 0.000 0.984 52 E CA -1.588 54.683 56.400 -0.214 0.000 0.930 52 E CB 0.313 29.925 29.700 -0.146 0.000 0.936 52 E HN 0.418 nan 8.360 nan 0.000 0.466 53 P HA -0.005 nan 4.420 nan 0.000 0.228 53 P C 0.474 177.014 177.300 -1.266 0.000 1.748 53 P CA 0.051 62.734 63.100 -0.695 0.000 0.909 53 P CB 0.038 31.442 31.700 -0.494 0.000 1.882 54 V N -0.604 118.669 119.914 -1.067 0.000 2.392 54 V HA -0.228 3.892 4.120 -0.001 0.000 0.249 54 V C 2.371 178.237 176.094 -0.380 0.000 1.059 54 V CA 1.623 63.418 62.300 -0.841 0.000 1.051 54 V CB -0.842 30.789 31.823 -0.320 0.000 0.658 54 V HN 0.243 nan 8.190 nan 0.000 0.455 55 E N 0.631 120.657 120.200 -0.290 0.000 2.110 55 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 55 E C 2.254 178.815 176.600 -0.066 0.000 0.988 55 E CA 1.163 57.487 56.400 -0.126 0.000 0.804 55 E CB -0.214 29.424 29.700 -0.103 0.000 0.745 55 E HN 0.620 nan 8.360 nan 0.000 0.458 56 K N -0.342 119.980 120.400 -0.130 0.000 2.026 56 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 56 K C 1.994 178.794 176.600 0.333 0.000 1.048 56 K CA 1.366 57.689 56.287 0.061 0.000 0.929 56 K CB -0.185 32.321 32.500 0.009 0.000 0.713 56 K HN 0.199 nan 8.250 nan 0.000 0.439 57 W N 1.112 122.532 121.300 0.200 0.000 2.421 57 W HA -0.034 4.625 4.660 -0.001 0.000 0.270 57 W C 1.660 178.283 176.519 0.174 0.000 1.233 57 W CA 0.445 57.954 57.345 0.273 0.000 1.226 57 W CB -0.615 28.997 29.460 0.254 0.000 1.121 57 W HN 0.103 nan 8.180 nan 0.000 0.579 58 R N -0.343 120.331 120.500 0.290 0.000 2.240 58 R HA -0.030 4.309 4.340 -0.001 0.000 0.203 58 R C 0.377 176.730 176.300 0.089 0.000 1.011 58 R CA 0.548 56.743 56.100 0.158 0.000 1.007 58 R CB -0.142 30.216 30.300 0.098 0.000 0.911 58 R HN -0.116 nan 8.270 nan 0.000 0.468 59 N N 0.393 119.151 118.700 0.096 0.000 2.750 59 N HA 0.075 4.815 4.740 -0.001 0.000 0.253 59 N C -1.543 173.994 175.510 0.045 0.000 1.408 59 N CA -0.116 52.962 53.050 0.047 0.000 0.780 59 N CB 1.304 39.811 38.487 0.033 0.000 1.191 59 N HN -0.230 nan 8.380 nan 0.000 0.511 60 V N 2.985 122.895 119.914 -0.008 0.000 2.221 60 V HA 0.226 4.345 4.120 -0.001 0.000 0.258 60 V C 0.103 176.151 176.094 -0.075 0.000 1.179 60 V CA -0.742 61.500 62.300 -0.097 0.000 1.022 60 V CB -0.397 31.246 31.823 -0.300 0.000 1.228 60 V HN 0.510 nan 8.190 nan 0.000 0.487 61 N N 4.012 122.691 118.700 -0.035 0.000 2.714 61 N HA -0.227 4.513 4.740 -0.001 0.000 0.252 61 N C 1.222 176.716 175.510 -0.026 0.000 1.014 61 N CA 1.597 54.633 53.050 -0.024 0.000 0.735 61 N CB -1.166 37.305 38.487 -0.026 0.000 0.924 61 N HN 1.182 nan 8.380 nan 0.000 0.540 62 G N -3.667 105.119 108.800 -0.023 0.000 2.279 62 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.223 62 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.223 62 G C -0.031 174.844 174.900 -0.041 0.000 1.015 62 G CA -0.011 45.074 45.100 -0.025 0.000 0.621 62 G HN 0.588 nan 8.290 nan 0.000 0.506 63 V N 2.145 122.024 119.914 -0.059 0.000 2.498 63 V HA 0.499 4.618 4.120 -0.001 0.000 0.279 63 V C 0.409 176.448 176.094 -0.092 0.000 1.048 63 V CA -0.714 61.526 62.300 -0.099 0.000 0.967 63 V CB 1.660 33.410 31.823 -0.123 0.000 0.988 63 V HN 0.393 nan 8.190 nan 0.000 0.473 64 N N 4.412 123.044 118.700 -0.113 0.000 2.602 64 N HA 0.246 4.986 4.740 -0.001 0.000 0.238 64 N C 0.792 176.235 175.510 -0.112 0.000 1.084 64 N CA -0.068 52.945 53.050 -0.061 0.000 0.952 64 N CB 0.884 39.343 38.487 -0.048 0.000 1.244 64 N HN 0.705 nan 8.380 nan 0.000 0.512 65 L N 2.309 123.527 121.223 -0.008 0.000 2.046 65 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 65 L C 2.032 178.911 176.870 0.016 0.000 1.077 65 L CA 0.715 55.574 54.840 0.032 0.000 0.747 65 L CB -0.263 41.945 42.059 0.248 0.000 0.896 65 L HN 0.438 nan 8.230 nan 0.000 0.432 66 L N 0.338 121.635 121.223 0.124 0.000 2.013 66 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 66 L C 2.436 179.187 176.870 -0.198 0.000 1.073 66 L CA 1.934 56.715 54.840 -0.100 0.000 0.753 66 L CB -0.598 41.599 42.059 0.229 0.000 0.890 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 E N -0.742 119.415 120.200 -0.072 0.000 2.017 67 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 67 E C 2.288 178.801 176.600 -0.145 0.000 0.997 67 E CA 1.645 58.014 56.400 -0.052 0.000 0.804 67 E CB -0.283 29.381 29.700 -0.060 0.000 0.757 67 E HN 0.546 nan 8.360 nan 0.000 0.448 68 L N 0.687 121.729 121.223 -0.302 0.000 2.129 68 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 68 L C 2.781 179.511 176.870 -0.234 0.000 1.087 68 L CA 0.907 55.464 54.840 -0.473 0.000 0.757 68 L CB -0.448 40.894 42.059 -1.195 0.000 0.896 68 L HN 0.417 nan 8.230 nan 0.000 0.434 69 M N -0.859 118.587 119.600 -0.257 0.000 2.132 69 M HA -0.241 4.239 4.480 -0.001 0.000 0.263 69 M C 2.200 178.334 176.300 -0.277 0.000 1.065 69 M CA 1.991 57.114 55.300 -0.294 0.000 1.122 69 M CB -0.502 31.594 32.600 -0.840 0.000 1.365 69 M HN 0.195 nan 8.290 nan 0.000 0.411 70 Y N -0.103 120.077 120.300 -0.200 0.000 2.439 70 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 70 Y C 2.559 178.403 175.900 -0.094 0.000 1.130 70 Y CA 0.961 58.972 58.100 -0.148 0.000 1.254 70 Y CB 0.024 38.397 38.460 -0.144 0.000 1.000 70 Y HN 0.279 nan 8.280 nan 0.000 0.554 71 K N -0.218 120.219 120.400 0.062 0.000 2.099 71 K HA -0.091 4.228 4.320 -0.001 0.000 0.203 71 K C 0.023 176.662 176.600 0.065 0.000 1.047 71 K CA 1.281 57.592 56.287 0.041 0.000 0.963 71 K CB 0.420 32.919 32.500 -0.002 0.000 0.759 71 K HN -0.045 nan 8.250 nan 0.000 0.451 72 D N -0.285 120.178 120.400 0.106 0.000 2.552 72 D HA 0.200 4.839 4.640 -0.001 0.000 0.285 72 D C -2.309 174.099 176.300 0.179 0.000 1.206 72 D CA -2.153 51.944 54.000 0.162 0.000 0.826 72 D CB 1.247 42.198 40.800 0.251 0.000 1.179 72 D HN -0.102 nan 8.370 nan 0.000 0.508 73 P HA -0.116 nan 4.420 nan 0.000 0.216 73 P C 1.263 178.607 177.300 0.074 0.000 1.150 73 P CA 0.951 64.095 63.100 0.074 0.000 0.837 73 P CB 0.353 32.081 31.700 0.048 0.000 0.786 74 K N -0.500 119.934 120.400 0.055 0.000 2.362 74 K HA -0.119 4.201 4.320 -0.001 0.000 0.200 74 K C 1.998 178.581 176.600 -0.028 0.000 1.046 74 K CA 0.935 57.236 56.287 0.023 0.000 0.952 74 K CB -0.058 32.453 32.500 0.018 0.000 0.753 74 K HN 0.154 nan 8.250 nan 0.000 0.466 75 K N -0.973 119.398 120.400 -0.048 0.000 2.244 75 K HA -0.035 4.285 4.320 -0.001 0.000 0.200 75 K C 0.969 177.299 176.600 -0.449 0.000 1.052 75 K CA 0.467 56.594 56.287 -0.267 0.000 0.980 75 K CB 0.279 32.600 32.500 -0.299 0.000 0.838 75 K HN 0.088 nan 8.250 nan 0.000 0.481 76 W N -0.194 121.101 121.300 -0.008 0.000 3.103 76 W HA 0.318 4.978 4.660 -0.001 0.000 0.325 76 W C 1.632 178.163 176.519 0.021 0.000 1.170 76 W CA -0.014 57.327 57.345 -0.006 0.000 1.712 76 W CB 0.488 29.928 29.460 -0.032 0.000 1.068 76 W HN 0.066 nan 8.180 nan 0.000 0.592 77 A N 0.641 123.555 122.820 0.157 0.000 1.902 77 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 77 A C 1.909 179.588 177.584 0.158 0.000 1.181 77 A CA 2.062 54.193 52.037 0.156 0.000 0.623 77 A CB -0.646 18.422 19.000 0.113 0.000 0.818 77 A HN 0.241 nan 8.150 nan 0.000 0.443 78 M N 0.820 120.466 119.600 0.077 0.000 2.066 78 M HA -0.049 4.430 4.480 -0.001 0.000 0.259 78 M C -0.892 175.422 176.300 0.024 0.000 1.074 78 M CA 2.346 57.665 55.300 0.031 0.000 1.114 78 M CB -1.221 31.369 32.600 -0.016 0.000 1.306 78 M HN 0.196 nan 8.290 nan 0.000 0.411 79 P HA -0.199 nan 4.420 nan 0.000 0.215 79 P C 1.796 179.166 177.300 0.116 0.000 1.157 79 P CA 1.645 64.787 63.100 0.069 0.000 0.874 79 P CB -0.656 31.127 31.700 0.138 0.000 0.790 80 F N 1.263 121.242 119.950 0.048 0.000 2.095 80 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 80 F C 2.304 178.009 175.800 -0.158 0.000 1.104 80 F CA 1.781 59.753 58.000 -0.046 0.000 1.232 80 F CB -0.832 38.121 39.000 -0.079 0.000 0.987 80 F HN -0.190 nan 8.300 nan 0.000 0.475 81 Q N -0.136 119.553 119.800 -0.184 0.000 2.119 81 Q HA -0.159 4.181 4.340 -0.001 0.000 0.201 81 Q C 2.567 178.376 176.000 -0.318 0.000 0.972 81 Q CA 1.379 56.994 55.803 -0.313 0.000 0.847 81 Q CB -0.976 27.741 28.738 -0.035 0.000 0.903 81 Q HN 0.481 nan 8.270 nan 0.000 0.433 82 S N 0.056 115.617 115.700 -0.231 0.000 2.359 82 S HA -0.219 4.251 4.470 -0.001 0.000 0.223 82 S C 1.852 176.298 174.600 -0.257 0.000 1.039 82 S CA 1.336 59.371 58.200 -0.276 0.000 1.042 82 S CB -0.309 62.761 63.200 -0.217 0.000 0.915 82 S HN 0.458 nan 8.310 nan 0.000 0.439 83 Y N 1.881 121.961 120.300 -0.367 0.000 2.242 83 Y HA -0.028 4.521 4.550 -0.001 0.000 0.291 83 Y C 2.241 177.900 175.900 -0.402 0.000 1.137 83 Y CA 1.089 58.992 58.100 -0.329 0.000 1.181 83 Y CB -0.727 37.578 38.460 -0.259 0.000 0.989 83 Y HN 0.118 nan 8.280 nan 0.000 0.527 84 V N -0.532 118.932 119.914 -0.751 0.000 2.255 84 V HA -0.372 3.748 4.120 -0.001 0.000 0.247 84 V C 2.295 178.147 176.094 -0.403 0.000 1.051 84 V CA 2.550 64.352 62.300 -0.830 0.000 1.018 84 V CB -1.268 29.845 31.823 -1.184 0.000 0.641 84 V HN 0.425 nan 8.190 nan 0.000 0.445 85 T N 0.565 114.918 114.554 -0.335 0.000 2.653 85 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 85 T C 1.867 176.445 174.700 -0.203 0.000 1.035 85 T CA 2.148 64.129 62.100 -0.198 0.000 1.154 85 T CB -0.440 68.296 68.868 -0.220 0.000 0.862 85 T HN 0.313 nan 8.240 nan 0.000 0.441 86 L N 1.633 122.689 121.223 -0.278 0.000 2.017 86 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 86 L C 2.750 179.490 176.870 -0.218 0.000 1.073 86 L CA 2.474 57.170 54.840 -0.240 0.000 0.745 86 L CB -1.358 40.568 42.059 -0.222 0.000 0.894 86 L HN 0.463 nan 8.230 nan 0.000 0.432 87 T N -3.871 110.493 114.554 -0.317 0.000 2.867 87 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 87 T C 1.863 176.495 174.700 -0.113 0.000 1.057 87 T CA 1.323 63.292 62.100 -0.217 0.000 1.136 87 T CB -0.380 68.388 68.868 -0.166 0.000 0.874 87 T HN 0.193 nan 8.240 nan 0.000 0.466 88 M N 0.960 120.509 119.600 -0.086 0.000 2.132 88 M HA 0.237 4.717 4.480 -0.001 0.000 0.263 88 M C 2.367 178.653 176.300 -0.022 0.000 1.065 88 M CA 0.932 56.184 55.300 -0.079 0.000 1.122 88 M CB -1.414 31.169 32.600 -0.030 0.000 1.365 88 M HN 0.290 nan 8.290 nan 0.000 0.411 89 L N -0.418 120.821 121.223 0.027 0.000 2.083 89 L HA -0.258 4.082 4.340 -0.001 0.000 0.209 89 L C 2.537 179.448 176.870 0.068 0.000 1.083 89 L CA 1.229 56.119 54.840 0.082 0.000 0.752 89 L CB -0.441 41.636 42.059 0.029 0.000 0.899 89 L HN 0.400 nan 8.230 nan 0.000 0.433 90 Q N -0.934 118.868 119.800 0.003 0.000 2.096 90 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 90 Q C 2.365 178.362 176.000 -0.005 0.000 0.982 90 Q CA 1.912 57.720 55.803 0.008 0.000 0.850 90 Q CB -0.018 28.702 28.738 -0.030 0.000 0.901 90 Q HN 0.432 nan 8.270 nan 0.000 0.422 91 S N -0.332 115.330 115.700 -0.064 0.000 2.338 91 S HA -0.132 4.338 4.470 -0.001 0.000 0.218 91 S C 1.617 176.173 174.600 -0.073 0.000 1.032 91 S CA 0.736 58.873 58.200 -0.105 0.000 0.999 91 S CB -0.373 62.708 63.200 -0.198 0.000 0.905 91 S HN 0.433 nan 8.310 nan 0.000 0.439 92 H N 1.310 120.359 119.070 -0.035 0.000 2.496 92 H HA -0.089 4.466 4.556 -0.001 0.000 0.296 92 H C 2.243 177.549 175.328 -0.038 0.000 1.107 92 H CA 1.807 57.827 56.048 -0.047 0.000 1.263 92 H CB -0.376 29.338 29.762 -0.081 0.000 1.369 92 H HN 0.616 nan 8.280 nan 0.000 0.541 93 T N -3.540 111.075 114.554 0.102 0.000 2.959 93 T HA 0.440 4.790 4.350 -0.001 0.000 0.254 93 T C 1.036 175.752 174.700 0.027 0.000 1.003 93 T CA 0.225 62.360 62.100 0.058 0.000 0.950 93 T CB 0.084 69.028 68.868 0.126 0.000 1.090 93 T HN 0.324 nan 8.240 nan 0.000 0.503 94 A N 4.495 127.337 122.820 0.036 0.000 2.580 94 A HA 0.426 4.745 4.320 -0.001 0.000 0.244 94 A C -1.878 175.714 177.584 0.013 0.000 1.045 94 A CA -0.791 51.261 52.037 0.025 0.000 0.761 94 A CB -0.392 18.614 19.000 0.011 0.000 0.962 94 A HN 0.429 nan 8.150 nan 0.000 0.512 95 P HA 0.289 nan 4.420 nan 0.000 0.272 95 P C -0.133 177.175 177.300 0.014 0.000 1.223 95 P CA 0.137 63.240 63.100 0.006 0.000 0.784 95 P CB 1.124 32.829 31.700 0.008 0.000 0.923 96 T N 0.822 115.386 114.554 0.017 0.000 2.885 96 T HA 0.244 4.594 4.350 -0.001 0.000 0.322 96 T C 0.644 175.360 174.700 0.025 0.000 1.387 96 T CA -0.565 61.549 62.100 0.022 0.000 1.041 96 T CB 0.736 69.620 68.868 0.027 0.000 1.287 96 T HN 0.180 nan 8.240 nan 0.000 0.491 97 N N 1.329 120.045 118.700 0.027 0.000 2.395 97 N HA 0.092 4.832 4.740 -0.001 0.000 0.175 97 N C 0.259 175.790 175.510 0.035 0.000 1.029 97 N CA 0.388 53.455 53.050 0.028 0.000 0.897 97 N CB 0.170 38.672 38.487 0.024 0.000 0.991 97 N HN 0.454 nan 8.380 nan 0.000 0.441 98 K N 1.428 121.852 120.400 0.040 0.000 2.397 98 K HA 0.007 4.327 4.320 -0.001 0.000 0.265 98 K C 1.145 177.779 176.600 0.057 0.000 0.982 98 K CA 0.127 56.444 56.287 0.049 0.000 0.931 98 K CB 0.672 33.204 32.500 0.054 0.000 0.943 98 K HN -0.054 nan 8.250 nan 0.000 0.501 99 K N 0.530 120.966 120.400 0.059 0.000 2.400 99 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 99 K C 0.378 177.037 176.600 0.099 0.000 1.033 99 K CA 0.099 56.426 56.287 0.066 0.000 1.021 99 K CB -0.080 32.446 32.500 0.043 0.000 0.808 99 K HN 0.349 nan 8.250 nan 0.000 0.505 100 L N 0.116 121.400 121.223 0.102 0.000 2.455 100 L HA 0.367 4.707 4.340 -0.001 0.000 0.264 100 L C -1.479 175.455 176.870 0.106 0.000 0.968 100 L CA -0.473 54.452 54.840 0.141 0.000 0.827 100 L CB 2.057 44.190 42.059 0.123 0.000 1.317 100 L HN -0.230 nan 8.230 nan 0.000 0.407 101 K N 5.107 125.570 120.400 0.105 0.000 2.397 101 K HA 0.689 5.009 4.320 -0.001 0.000 0.253 101 K C -1.757 174.857 176.600 0.022 0.000 0.932 101 K CA -0.546 55.772 56.287 0.051 0.000 0.795 101 K CB 1.469 33.995 32.500 0.042 0.000 1.159 101 K HN 0.677 nan 8.250 nan 0.000 0.424 102 I N 4.779 125.338 120.570 -0.019 0.000 2.466 102 I HA 0.349 4.518 4.170 -0.001 0.000 0.289 102 I C -0.610 175.473 176.117 -0.057 0.000 1.026 102 I CA -0.696 60.566 61.300 -0.064 0.000 1.078 102 I CB 2.012 39.900 38.000 -0.188 0.000 1.249 102 I HN 0.526 nan 8.210 nan 0.000 0.429 103 M N 4.920 124.498 119.600 -0.036 0.000 2.456 103 M HA 0.340 4.819 4.480 -0.001 0.000 0.324 103 M C -0.343 175.958 176.300 0.001 0.000 1.124 103 M CA -0.554 54.721 55.300 -0.042 0.000 0.959 103 M CB 2.262 34.813 32.600 -0.081 0.000 1.692 103 M HN 0.465 nan 8.290 nan 0.000 0.444 104 E N 4.462 124.663 120.200 0.001 0.000 2.152 104 E HA 0.271 4.621 4.350 -0.001 0.000 0.285 104 E C -0.577 176.068 176.600 0.077 0.000 1.043 104 E CA -0.010 56.422 56.400 0.054 0.000 0.839 104 E CB 0.585 30.309 29.700 0.041 0.000 1.069 104 E HN 0.545 nan 8.360 nan 0.000 0.399 105 R N 1.033 121.626 120.500 0.154 0.000 3.917 105 R HA -0.189 4.151 4.340 -0.001 0.000 0.464 105 R C -0.794 175.616 176.300 0.182 0.000 0.241 105 R CA 0.983 57.217 56.100 0.223 0.000 1.459 105 R CB -1.485 28.949 30.300 0.223 0.000 1.084 105 R HN 0.826 nan 8.270 nan 0.000 0.525 106 S N -1.593 114.238 115.700 0.219 0.000 2.661 106 S HA 0.421 4.891 4.470 -0.001 0.000 0.268 106 S C 0.504 175.162 174.600 0.096 0.000 1.162 106 S CA -0.444 57.907 58.200 0.251 0.000 0.817 106 S CB 1.180 64.689 63.200 0.514 0.000 1.141 106 S HN 0.711 nan 8.310 nan 0.000 0.477 107 I N 0.301 120.878 120.570 0.012 0.000 2.454 107 I HA -0.031 4.139 4.170 -0.001 0.000 0.254 107 I C 1.555 177.298 176.117 -0.624 0.000 1.156 107 I CA 1.323 62.418 61.300 -0.343 0.000 1.433 107 I CB -0.243 37.473 38.000 -0.473 0.000 1.082 107 I HN 0.676 nan 8.210 nan 0.000 0.432 108 F N 0.680 120.439 119.950 -0.319 0.000 2.146 108 F HA -0.213 4.313 4.527 -0.000 0.000 0.298 108 F C 2.824 178.053 175.800 -0.952 0.000 1.096 108 F CA 1.323 58.906 58.000 -0.694 0.000 1.275 108 F CB -0.883 37.956 39.000 -0.268 0.000 1.008 108 F HN 0.127 nan 8.300 nan 0.000 0.480 109 S N 0.589 116.083 115.700 -0.343 0.000 2.383 109 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 109 S C 2.244 176.804 174.600 -0.068 0.000 1.026 109 S CA 0.667 58.714 58.200 -0.254 0.000 0.981 109 S CB -1.015 62.354 63.200 0.282 0.000 0.818 109 S HN 0.308 nan 8.310 nan 0.000 0.472 110 A N 2.579 125.349 122.820 -0.083 0.000 1.883 110 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 110 A C 2.310 179.790 177.584 -0.174 0.000 1.186 110 A CA 1.691 53.707 52.037 -0.035 0.000 0.624 110 A CB -0.693 18.250 19.000 -0.094 0.000 0.822 110 A HN 0.543 nan 8.150 nan 0.000 0.444 111 R N -1.905 118.223 120.500 -0.620 0.000 2.073 111 R HA -0.073 4.267 4.340 -0.001 0.000 0.229 111 R C 1.778 177.786 176.300 -0.488 0.000 1.120 111 R CA 1.632 57.198 56.100 -0.890 0.000 0.967 111 R CB -0.300 28.952 30.300 -1.746 0.000 0.862 111 R HN 0.671 nan 8.270 nan 0.000 0.436 112 Y N -1.317 118.713 120.300 -0.450 0.000 2.503 112 Y HA 0.003 4.553 4.550 -0.000 0.000 0.278 112 Y C 2.143 177.838 175.900 -0.341 0.000 1.111 112 Y CA -0.215 57.623 58.100 -0.437 0.000 1.270 112 Y CB 0.445 38.445 38.460 -0.766 0.000 1.063 112 Y HN 0.153 nan 8.280 nan 0.000 0.548 113 C N -1.385 117.783 119.300 -0.221 0.000 2.654 113 C HA 0.101 4.561 4.460 -0.001 0.000 0.288 113 C C 2.230 177.078 174.990 -0.238 0.000 1.578 113 C CA -0.165 58.671 59.018 -0.303 0.000 1.941 113 C CB -1.135 26.261 27.740 -0.575 0.000 1.856 113 C HN 0.348 nan 8.230 nan 0.000 0.706 114 F N 1.595 121.540 119.950 -0.008 0.000 2.146 114 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 114 F C 2.433 178.283 175.800 0.084 0.000 1.096 114 F CA 1.335 59.373 58.000 0.063 0.000 1.275 114 F CB -1.068 37.991 39.000 0.099 0.000 1.008 114 F HN -0.028 nan 8.300 nan 0.000 0.480 115 V N -0.094 119.966 119.914 0.243 0.000 2.323 115 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 115 V C 2.358 178.575 176.094 0.205 0.000 1.041 115 V CA 2.054 64.500 62.300 0.242 0.000 1.025 115 V CB -0.466 31.526 31.823 0.283 0.000 0.656 115 V HN 0.236 nan 8.190 nan 0.000 0.451 116 E N 0.704 120.988 120.200 0.140 0.000 2.204 116 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 116 E C 2.024 178.626 176.600 0.002 0.000 0.990 116 E CA 1.659 58.097 56.400 0.063 0.000 0.821 116 E CB -0.446 29.281 29.700 0.046 0.000 0.750 116 E HN 0.644 nan 8.360 nan 0.000 0.477 117 N N -0.633 118.078 118.700 0.018 0.000 2.171 117 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 117 N C 1.802 177.360 175.510 0.079 0.000 1.021 117 N CA 1.208 54.266 53.050 0.013 0.000 0.854 117 N CB -0.079 38.377 38.487 -0.052 0.000 0.994 117 N HN 0.263 nan 8.380 nan 0.000 0.426 118 M N 0.570 120.251 119.600 0.135 0.000 2.213 118 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 118 M C 2.339 178.687 176.300 0.080 0.000 1.062 118 M CA 1.087 56.476 55.300 0.147 0.000 1.105 118 M CB -0.104 32.604 32.600 0.180 0.000 1.385 118 M HN 0.139 nan 8.290 nan 0.000 0.417 119 R N 0.336 120.848 120.500 0.020 0.000 2.062 119 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 119 R C 2.201 178.455 176.300 -0.077 0.000 1.136 119 R CA 1.562 57.605 56.100 -0.096 0.000 0.948 119 R CB -0.072 29.993 30.300 -0.392 0.000 0.845 119 R HN 0.294 nan 8.270 nan 0.000 0.430 120 R N 0.660 121.124 120.500 -0.061 0.000 2.080 120 R HA -0.132 4.208 4.340 -0.001 0.000 0.236 120 R C 1.791 178.097 176.300 0.010 0.000 1.137 120 R CA 1.979 58.061 56.100 -0.031 0.000 0.943 120 R CB -0.543 29.744 30.300 -0.022 0.000 0.846 120 R HN 0.595 nan 8.270 nan 0.000 0.431 121 N N -0.243 118.486 118.700 0.048 0.000 2.434 121 N HA -0.012 4.728 4.740 -0.001 0.000 0.196 121 N C 0.622 176.167 175.510 0.058 0.000 1.183 121 N CA 0.605 53.697 53.050 0.070 0.000 0.849 121 N CB 0.689 39.250 38.487 0.124 0.000 0.992 121 N HN 0.313 nan 8.380 nan 0.000 0.460 122 G N 0.475 109.298 108.800 0.038 0.000 2.162 122 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 122 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 122 G C 0.908 175.834 174.900 0.043 0.000 0.976 122 G CA 0.562 45.680 45.100 0.031 0.000 0.655 122 G HN 0.494 nan 8.290 nan 0.000 0.533 123 S N -0.707 115.030 115.700 0.061 0.000 2.387 123 S HA 0.224 4.694 4.470 -0.001 0.000 0.226 123 S C 1.122 175.760 174.600 0.064 0.000 1.026 123 S CA 0.424 58.664 58.200 0.065 0.000 0.972 123 S CB 0.254 63.505 63.200 0.085 0.000 0.814 123 S HN 0.457 nan 8.310 nan 0.000 0.477 124 L N 3.132 124.400 121.223 0.076 0.000 2.260 124 L HA 0.249 4.589 4.340 -0.001 0.000 0.289 124 L C 0.124 177.036 176.870 0.071 0.000 1.057 124 L CA -0.512 54.381 54.840 0.088 0.000 0.811 124 L CB 0.777 42.920 42.059 0.140 0.000 1.184 124 L HN 0.204 nan 8.230 nan 0.000 0.429 125 E N 2.581 122.817 120.200 0.061 0.000 2.404 125 E HA -0.094 4.256 4.350 -0.001 0.000 0.261 125 E C 0.380 177.036 176.600 0.093 0.000 1.074 125 E CA -0.194 56.239 56.400 0.054 0.000 0.917 125 E CB 0.933 30.655 29.700 0.036 0.000 0.965 125 E HN 0.462 nan 8.360 nan 0.000 0.433 126 Q N 2.408 122.256 119.800 0.081 0.000 2.096 126 Q HA -0.178 4.161 4.340 -0.001 0.000 0.208 126 Q C 1.961 178.054 176.000 0.154 0.000 0.993 126 Q CA 2.426 58.306 55.803 0.128 0.000 0.862 126 Q CB -0.886 27.900 28.738 0.081 0.000 0.915 126 Q HN 0.826 nan 8.270 nan 0.000 0.416 127 G N -0.186 108.667 108.800 0.087 0.000 2.513 127 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 127 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 127 G C 1.362 176.298 174.900 0.060 0.000 1.160 127 G CA 1.381 46.517 45.100 0.059 0.000 0.767 127 G HN 0.405 nan 8.290 nan 0.000 0.571 128 M N -1.044 118.598 119.600 0.070 0.000 2.086 128 M HA 0.028 4.508 4.480 -0.001 0.000 0.261 128 M C 2.302 178.660 176.300 0.096 0.000 1.067 128 M CA 1.433 56.771 55.300 0.064 0.000 1.116 128 M CB -0.513 32.121 32.600 0.056 0.000 1.348 128 M HN 0.344 nan 8.290 nan 0.000 0.407 129 Y N 1.596 121.917 120.300 0.035 0.000 2.081 129 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 129 Y C 2.113 178.048 175.900 0.058 0.000 1.163 129 Y CA 1.954 60.086 58.100 0.054 0.000 1.135 129 Y CB -0.633 37.861 38.460 0.057 0.000 0.970 129 Y HN 0.280 nan 8.280 nan 0.000 0.498 130 N N -0.419 118.243 118.700 -0.062 0.000 2.149 130 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 130 N C 1.745 177.174 175.510 -0.135 0.000 1.019 130 N CA 2.015 54.979 53.050 -0.143 0.000 0.857 130 N CB -0.751 37.739 38.487 0.004 0.000 0.997 130 N HN 0.461 nan 8.380 nan 0.000 0.426 131 T N 2.080 116.597 114.554 -0.061 0.000 2.708 131 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 131 T C 2.191 176.898 174.700 0.011 0.000 1.037 131 T CA 0.723 62.815 62.100 -0.013 0.000 1.146 131 T CB -0.294 68.593 68.868 0.031 0.000 0.865 131 T HN 0.156 nan 8.240 nan 0.000 0.435 132 L N 0.664 121.840 121.223 -0.079 0.000 2.083 132 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 132 L C 2.905 179.622 176.870 -0.254 0.000 1.083 132 L CA 1.115 55.840 54.840 -0.192 0.000 0.752 132 L CB -0.438 41.516 42.059 -0.175 0.000 0.899 132 L HN 0.159 nan 8.230 nan 0.000 0.433 133 E N -0.200 119.861 120.200 -0.231 0.000 2.152 133 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 133 E C 2.116 178.696 176.600 -0.034 0.000 0.983 133 E CA 0.659 56.985 56.400 -0.124 0.000 0.818 133 E CB 0.116 29.602 29.700 -0.357 0.000 0.758 133 E HN 0.438 nan 8.360 nan 0.000 0.467 134 E N -0.357 119.795 120.200 -0.080 0.000 2.072 134 E HA -0.157 4.193 4.350 -0.001 0.000 0.190 134 E C 1.958 178.513 176.600 -0.076 0.000 0.982 134 E CA 0.480 56.827 56.400 -0.090 0.000 0.803 134 E CB -0.412 29.189 29.700 -0.165 0.000 0.755 134 E HN 0.354 nan 8.360 nan 0.000 0.453 135 W N 0.729 121.942 121.300 -0.145 0.000 2.333 135 W HA -0.222 4.437 4.660 -0.002 0.000 0.316 135 W C 2.297 178.771 176.519 -0.074 0.000 1.215 135 W CA 1.361 58.623 57.345 -0.138 0.000 1.278 135 W CB -0.859 28.425 29.460 -0.294 0.000 1.154 135 W HN 0.170 nan 8.180 nan 0.000 0.486 136 Y N 0.350 120.757 120.300 0.179 0.000 2.114 136 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 136 Y C 2.387 178.318 175.900 0.053 0.000 1.165 136 Y CA 1.710 59.841 58.100 0.052 0.000 1.148 136 Y CB -0.629 37.800 38.460 -0.052 0.000 0.972 136 Y HN -0.102 nan 8.280 nan 0.000 0.504 137 K N -0.702 119.820 120.400 0.203 0.000 2.074 137 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 137 K C 1.879 178.548 176.600 0.116 0.000 1.048 137 K CA 1.932 58.295 56.287 0.127 0.000 0.926 137 K CB -0.473 32.079 32.500 0.087 0.000 0.713 137 K HN 0.248 nan 8.250 nan 0.000 0.444 138 F N 1.415 121.361 119.950 -0.006 0.000 2.206 138 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 138 F C 1.806 177.635 175.800 0.049 0.000 1.090 138 F CA 0.838 58.818 58.000 -0.034 0.000 1.323 138 F CB -0.024 38.867 39.000 -0.183 0.000 1.028 138 F HN -0.135 nan 8.300 nan 0.000 0.492 139 I N 0.441 121.093 120.570 0.137 0.000 2.208 139 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 139 I C 2.426 178.511 176.117 -0.053 0.000 1.097 139 I CA 1.833 63.168 61.300 0.058 0.000 1.363 139 I CB -0.595 37.497 38.000 0.153 0.000 1.051 139 I HN 0.179 nan 8.210 nan 0.000 0.413 140 E N 0.829 121.022 120.200 -0.011 0.000 2.130 140 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 140 E C 1.841 178.406 176.600 -0.058 0.000 0.998 140 E CA 1.513 57.909 56.400 -0.007 0.000 0.806 140 E CB 0.072 29.796 29.700 0.039 0.000 0.738 140 E HN 0.515 nan 8.360 nan 0.000 0.459 141 E N -1.146 118.962 120.200 -0.153 0.000 2.442 141 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 141 E C 1.403 177.862 176.600 -0.235 0.000 1.030 141 E CA 0.806 57.098 56.400 -0.180 0.000 0.869 141 E CB 0.498 30.074 29.700 -0.205 0.000 0.857 141 E HN 0.232 nan 8.360 nan 0.000 0.505 142 S N -0.867 114.653 115.700 -0.299 0.000 2.653 142 S HA 0.233 4.703 4.470 -0.001 0.000 0.259 142 S C 0.420 174.990 174.600 -0.050 0.000 1.076 142 S CA -0.456 57.589 58.200 -0.258 0.000 1.051 142 S CB 0.497 63.351 63.200 -0.576 0.000 0.994 142 S HN -0.052 nan 8.310 nan 0.000 0.552 143 I N 2.560 123.123 120.570 -0.013 0.000 2.474 143 I HA 0.415 4.585 4.170 -0.001 0.000 0.294 143 I C -0.440 175.734 176.117 0.096 0.000 1.005 143 I CA -0.894 60.471 61.300 0.109 0.000 1.113 143 I CB 1.533 39.609 38.000 0.128 0.000 1.289 143 I HN 0.182 nan 8.210 nan 0.000 0.436 144 H N 5.845 124.926 119.070 0.018 0.000 2.878 144 H HA 0.385 4.940 4.556 -0.001 0.000 0.290 144 H C -1.128 174.185 175.328 -0.025 0.000 1.065 144 H CA -0.116 55.924 56.048 -0.014 0.000 1.477 144 H CB 0.685 30.426 29.762 -0.036 0.000 1.484 144 H HN 0.250 nan 8.280 nan 0.000 0.504 145 V N 6.608 126.270 119.914 -0.421 0.000 2.284 145 V HA 0.106 4.226 4.120 -0.001 0.000 0.274 145 V C 0.044 175.819 176.094 -0.532 0.000 1.023 145 V CA -0.885 61.136 62.300 -0.465 0.000 0.808 145 V CB 0.678 32.209 31.823 -0.487 0.000 1.035 145 V HN 0.765 nan 8.190 nan 0.000 0.445 146 Q N 3.533 122.957 119.800 -0.627 0.000 2.311 146 Q HA 0.554 4.893 4.340 -0.001 0.000 0.272 146 Q C -0.192 175.742 176.000 -0.110 0.000 1.012 146 Q CA 0.453 56.041 55.803 -0.358 0.000 0.891 146 Q CB 1.123 29.780 28.738 -0.136 0.000 1.201 146 Q HN 0.929 nan 8.270 nan 0.000 0.391 147 A N 4.661 127.422 122.820 -0.098 0.000 2.547 147 A HA 0.334 4.653 4.320 -0.001 0.000 0.279 147 A C -0.845 176.631 177.584 -0.181 0.000 1.088 147 A CA -0.671 51.316 52.037 -0.085 0.000 0.796 147 A CB 0.986 19.975 19.000 -0.019 0.000 1.308 147 A HN 0.885 nan 8.150 nan 0.000 0.415 148 D N 0.737 120.937 120.400 -0.334 0.000 2.423 148 D HA 0.237 4.876 4.640 -0.001 0.000 0.212 148 D C -0.237 175.860 176.300 -0.338 0.000 1.060 148 D CA 0.741 54.445 54.000 -0.493 0.000 0.872 148 D CB 0.997 41.024 40.800 -1.288 0.000 1.012 148 D HN 0.446 nan 8.370 nan 0.000 0.503 149 L N 0.737 121.810 121.223 -0.251 0.000 2.592 149 L HA 0.364 4.704 4.340 -0.001 0.000 0.258 149 L C -2.034 174.804 176.870 -0.054 0.000 0.926 149 L CA -0.461 54.330 54.840 -0.082 0.000 0.885 149 L CB 2.166 44.259 42.059 0.055 0.000 1.380 149 L HN -0.242 nan 8.230 nan 0.000 0.415 150 I N 5.388 125.925 120.570 -0.056 0.000 2.377 150 I HA 0.453 4.622 4.170 -0.001 0.000 0.293 150 I C -0.468 175.636 176.117 -0.022 0.000 0.987 150 I CA -0.512 60.758 61.300 -0.050 0.000 1.185 150 I CB 1.699 39.610 38.000 -0.147 0.000 1.341 150 I HN 0.454 nan 8.210 nan 0.000 0.455 151 I N 6.520 127.099 120.570 0.015 0.000 2.306 151 I HA 0.123 4.293 4.170 -0.001 0.000 0.288 151 I C -0.718 175.430 176.117 0.052 0.000 1.036 151 I CA -0.652 60.659 61.300 0.018 0.000 1.221 151 I CB 0.443 38.450 38.000 0.012 0.000 1.385 151 I HN 0.465 nan 8.210 nan 0.000 0.472 152 Y N 7.880 128.110 120.300 -0.117 0.000 2.486 152 Y HA 0.280 4.830 4.550 -0.000 0.000 0.348 152 Y C -0.128 175.710 175.900 -0.102 0.000 1.000 152 Y CA -1.162 56.873 58.100 -0.108 0.000 1.253 152 Y CB 0.495 38.869 38.460 -0.144 0.000 1.140 152 Y HN 0.372 nan 8.280 nan 0.000 0.526 153 L N 8.408 129.655 121.223 0.039 0.000 2.404 153 L HA 0.278 4.617 4.340 -0.001 0.000 0.277 153 L C 0.758 177.432 176.870 -0.327 0.000 1.184 153 L CA -0.014 54.725 54.840 -0.168 0.000 1.013 153 L CB -0.224 41.774 42.059 -0.101 0.000 1.318 153 L HN 0.515 nan 8.230 nan 0.000 0.435 154 R N 2.379 122.448 120.500 -0.719 0.000 2.490 154 R HA 0.401 4.741 4.340 -0.001 0.000 0.280 154 R C -0.101 176.041 176.300 -0.264 0.000 1.077 154 R CA 0.175 55.816 56.100 -0.766 0.000 1.065 154 R CB 0.956 30.717 30.300 -0.898 0.000 1.003 154 R HN 0.677 nan 8.270 nan 0.000 0.470 155 T N -0.713 113.781 114.554 -0.100 0.000 2.749 155 T HA 0.281 4.631 4.350 -0.001 0.000 0.310 155 T C -0.727 173.934 174.700 -0.065 0.000 1.496 155 T CA -0.982 61.087 62.100 -0.052 0.000 1.006 155 T CB 1.213 70.064 68.868 -0.028 0.000 1.457 155 T HN 0.529 nan 8.240 nan 0.000 0.497 156 S N 0.272 115.899 115.700 -0.122 0.000 2.554 156 S HA 0.548 5.018 4.470 -0.001 0.000 0.278 156 S C -1.972 172.502 174.600 -0.210 0.000 1.242 156 S CA -1.325 56.722 58.200 -0.256 0.000 1.051 156 S CB 1.034 64.139 63.200 -0.158 0.000 0.986 156 S HN 0.513 nan 8.310 nan 0.000 0.502 157 P HA -0.158 nan 4.420 nan 0.000 0.216 157 P C 0.978 178.272 177.300 -0.009 0.000 1.154 157 P CA 1.422 64.456 63.100 -0.109 0.000 0.865 157 P CB 0.022 31.659 31.700 -0.105 0.000 0.789 158 E N -0.818 119.357 120.200 -0.041 0.000 2.051 158 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 158 E C 2.023 178.657 176.600 0.057 0.000 0.991 158 E CA 1.004 57.404 56.400 0.000 0.000 0.799 158 E CB -1.273 28.406 29.700 -0.035 0.000 0.748 158 E HN 0.045 nan 8.360 nan 0.000 0.449 159 V N 0.944 120.870 119.914 0.021 0.000 2.427 159 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 159 V C 2.184 178.313 176.094 0.058 0.000 1.051 159 V CA 1.672 63.993 62.300 0.034 0.000 1.048 159 V CB -0.854 30.972 31.823 0.005 0.000 0.666 159 V HN 0.345 nan 8.190 nan 0.000 0.456 160 A N -0.685 122.171 122.820 0.060 0.000 1.877 160 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 160 A C 2.157 179.811 177.584 0.116 0.000 1.186 160 A CA 2.053 54.138 52.037 0.079 0.000 0.620 160 A CB -0.857 18.191 19.000 0.079 0.000 0.822 160 A HN 0.595 nan 8.150 nan 0.000 0.443 161 Y N 0.576 120.889 120.300 0.022 0.000 2.069 161 Y HA -0.318 4.232 4.550 -0.001 0.000 0.278 161 Y C 2.357 178.270 175.900 0.021 0.000 1.175 161 Y CA 2.573 60.690 58.100 0.028 0.000 1.134 161 Y CB -0.435 38.038 38.460 0.022 0.000 0.965 161 Y HN 0.461 nan 8.280 nan 0.000 0.498 162 E N -0.137 120.171 120.200 0.180 0.000 2.045 162 E HA -0.295 4.054 4.350 -0.001 0.000 0.212 162 E C 2.342 178.934 176.600 -0.012 0.000 1.039 162 E CA 2.263 58.714 56.400 0.084 0.000 0.860 162 E CB -0.190 29.560 29.700 0.083 0.000 0.776 162 E HN 0.290 nan 8.360 nan 0.000 0.467 163 R N -0.036 120.467 120.500 0.006 0.000 2.122 163 R HA -0.205 4.135 4.340 -0.001 0.000 0.236 163 R C 2.585 178.862 176.300 -0.039 0.000 1.129 163 R CA 1.861 57.959 56.100 -0.003 0.000 0.925 163 R CB -1.204 29.108 30.300 0.019 0.000 0.850 163 R HN 0.332 nan 8.270 nan 0.000 0.431 164 I N 0.412 120.948 120.570 -0.057 0.000 2.121 164 I HA -0.373 3.797 4.170 -0.001 0.000 0.243 164 I C 2.689 178.719 176.117 -0.144 0.000 1.047 164 I CA 1.819 63.063 61.300 -0.094 0.000 1.308 164 I CB -0.309 37.617 38.000 -0.124 0.000 1.015 164 I HN 0.169 nan 8.210 nan 0.000 0.410 165 R N -0.246 120.119 120.500 -0.224 0.000 2.115 165 R HA -0.111 4.228 4.340 -0.001 0.000 0.226 165 R C 2.360 178.602 176.300 -0.097 0.000 1.100 165 R CA 0.707 56.687 56.100 -0.199 0.000 0.980 165 R CB -0.062 30.064 30.300 -0.290 0.000 0.875 165 R HN 0.325 nan 8.270 nan 0.000 0.445 166 Q N 0.944 120.705 119.800 -0.065 0.000 1.891 166 Q HA -0.117 4.223 4.340 -0.001 0.000 0.214 166 Q C 0.157 176.139 176.000 -0.030 0.000 0.995 166 Q CA 1.194 56.978 55.803 -0.032 0.000 0.866 166 Q CB -0.509 28.220 28.738 -0.014 0.000 0.931 166 Q HN 0.172 nan 8.270 nan 0.000 0.422 167 R N 1.174 121.658 120.500 -0.026 0.000 3.752 167 R HA -0.054 4.286 4.340 -0.001 0.000 0.227 167 R C -0.234 176.051 176.300 -0.026 0.000 0.592 167 R CA 0.217 56.305 56.100 -0.020 0.000 0.981 167 R CB -0.581 29.709 30.300 -0.017 0.000 0.973 167 R HN 0.268 nan 8.270 nan 0.000 0.330 168 A N 4.718 127.527 122.820 -0.019 0.000 2.526 168 A HA 0.054 4.374 4.320 -0.001 0.000 0.267 168 A C 0.630 178.203 177.584 -0.018 0.000 1.095 168 A CA 0.495 52.520 52.037 -0.019 0.000 0.775 168 A CB 0.144 19.137 19.000 -0.013 0.000 1.036 168 A HN 0.803 nan 8.150 nan 0.000 0.510 169 R N 1.280 121.766 120.500 -0.023 0.000 3.174 169 R HA 0.583 4.923 4.340 -0.001 0.000 0.261 169 R C 0.217 176.503 176.300 -0.023 0.000 1.071 169 R CA 0.215 56.303 56.100 -0.019 0.000 0.936 169 R CB 0.754 31.043 30.300 -0.018 0.000 1.436 169 R HN 0.699 nan 8.270 nan 0.000 0.424 170 S N -0.925 114.764 115.700 -0.018 0.000 4.163 170 S HA 0.188 4.657 4.470 -0.001 0.000 0.164 170 S C 0.619 175.205 174.600 -0.022 0.000 0.896 170 S CA 0.190 58.382 58.200 -0.014 0.000 1.125 170 S CB -0.059 63.144 63.200 0.005 0.000 1.698 170 S HN 0.526 nan 8.310 nan 0.000 0.817 171 E N 1.421 121.630 120.200 0.014 0.000 2.021 171 E HA 0.014 4.364 4.350 -0.001 0.000 0.191 171 E C 1.674 178.213 176.600 -0.101 0.000 0.971 171 E CA 1.350 57.770 56.400 0.033 0.000 0.825 171 E CB -0.179 29.621 29.700 0.166 0.000 0.788 171 E HN 0.662 nan 8.360 nan 0.000 0.460 172 E N 0.703 120.912 120.200 0.015 0.000 2.448 172 E HA -0.212 4.138 4.350 -0.001 0.000 0.203 172 E C 1.680 178.162 176.600 -0.195 0.000 1.046 172 E CA 1.064 57.419 56.400 -0.074 0.000 0.871 172 E CB -0.295 29.527 29.700 0.203 0.000 0.790 172 E HN 0.074 nan 8.360 nan 0.000 0.545 173 S N -0.256 115.347 115.700 -0.163 0.000 2.383 173 S HA -0.216 4.254 4.470 -0.001 0.000 0.229 173 S C 1.168 175.655 174.600 -0.189 0.000 1.030 173 S CA 1.106 59.220 58.200 -0.143 0.000 1.002 173 S CB -0.367 62.769 63.200 -0.107 0.000 0.829 173 S HN 0.602 nan 8.310 nan 0.000 0.467 174 C N 3.979 123.120 119.300 -0.264 0.000 2.582 174 C HA 0.694 5.154 4.460 -0.001 0.000 0.477 174 C C -0.101 174.735 174.990 -0.257 0.000 1.221 174 C CA -0.837 58.045 59.018 -0.225 0.000 1.572 174 C CB -1.946 25.672 27.740 -0.202 0.000 1.866 174 C HN 0.444 nan 8.230 nan 0.000 0.594 175 V N 1.777 121.592 119.914 -0.164 0.000 2.513 175 V HA 0.729 4.849 4.120 -0.001 0.000 0.299 175 V C -2.516 173.644 176.094 0.111 0.000 1.035 175 V CA -2.157 60.093 62.300 -0.084 0.000 0.889 175 V CB 1.183 33.041 31.823 0.058 0.000 0.988 175 V HN 0.341 nan 8.190 nan 0.000 0.440 176 P HA 0.300 nan 4.420 nan 0.000 0.274 176 P C 0.604 178.064 177.300 0.268 0.000 1.237 176 P CA -0.571 62.647 63.100 0.197 0.000 0.793 176 P CB 0.979 32.750 31.700 0.118 0.000 0.977 177 L N 2.165 123.477 121.223 0.149 0.000 2.093 177 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 177 L C 2.159 179.090 176.870 0.103 0.000 1.085 177 L CA 1.959 56.839 54.840 0.066 0.000 0.755 177 L CB -0.921 41.005 42.059 -0.222 0.000 0.904 177 L HN 0.298 nan 8.230 nan 0.000 0.435 178 K N -1.663 118.796 120.400 0.099 0.000 2.103 178 K HA -0.298 4.021 4.320 -0.001 0.000 0.207 178 K C 2.211 178.911 176.600 0.166 0.000 1.048 178 K CA 1.980 58.331 56.287 0.106 0.000 0.930 178 K CB -0.518 32.038 32.500 0.093 0.000 0.716 178 K HN 0.474 nan 8.250 nan 0.000 0.444 179 Y N 1.037 121.386 120.300 0.082 0.000 2.200 179 Y HA -0.136 4.414 4.550 -0.001 0.000 0.290 179 Y C 1.554 177.522 175.900 0.115 0.000 1.137 179 Y CA 1.555 59.717 58.100 0.104 0.000 1.163 179 Y CB -0.030 38.506 38.460 0.127 0.000 0.988 179 Y HN 0.003 nan 8.280 nan 0.000 0.518 180 L N -0.354 120.973 121.223 0.174 0.000 2.141 180 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 180 L C 2.419 179.325 176.870 0.060 0.000 1.094 180 L CA 1.317 56.210 54.840 0.090 0.000 0.763 180 L CB -0.617 41.546 42.059 0.174 0.000 0.908 180 L HN 0.270 nan 8.230 nan 0.000 0.437 181 Q N 0.221 120.062 119.800 0.068 0.000 2.020 181 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 181 Q C 2.147 178.198 176.000 0.084 0.000 0.982 181 Q CA 1.830 57.677 55.803 0.073 0.000 0.838 181 Q CB -0.005 28.764 28.738 0.052 0.000 0.899 181 Q HN 0.458 nan 8.270 nan 0.000 0.423 182 E N 0.196 120.414 120.200 0.029 0.000 2.058 182 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 182 E C 2.003 178.571 176.600 -0.053 0.000 0.997 182 E CA 1.057 57.452 56.400 -0.008 0.000 0.801 182 E CB -0.108 29.579 29.700 -0.022 0.000 0.746 182 E HN 0.301 nan 8.360 nan 0.000 0.450 183 L N 0.037 121.177 121.223 -0.139 0.000 2.046 183 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 183 L C 2.610 179.517 176.870 0.061 0.000 1.077 183 L CA 1.490 56.246 54.840 -0.140 0.000 0.747 183 L CB -0.476 41.415 42.059 -0.279 0.000 0.896 183 L HN 0.265 nan 8.230 nan 0.000 0.432 184 H N 0.180 119.241 119.070 -0.015 0.000 2.289 184 H HA -0.212 4.344 4.556 -0.001 0.000 0.296 184 H C 2.187 177.568 175.328 0.088 0.000 1.091 184 H CA 1.987 58.057 56.048 0.037 0.000 1.274 184 H CB 0.149 29.926 29.762 0.025 0.000 1.364 184 H HN 0.140 nan 8.280 nan 0.000 0.490 185 E N 0.436 120.645 120.200 0.014 0.000 2.085 185 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 185 E C 2.648 179.218 176.600 -0.050 0.000 0.994 185 E CA 1.082 57.461 56.400 -0.036 0.000 0.801 185 E CB -0.441 29.287 29.700 0.048 0.000 0.743 185 E HN 0.532 nan 8.360 nan 0.000 0.453 186 L N -0.082 121.130 121.223 -0.018 0.000 2.017 186 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 186 L C 2.435 179.298 176.870 -0.012 0.000 1.073 186 L CA 1.353 56.176 54.840 -0.029 0.000 0.745 186 L CB -0.474 41.542 42.059 -0.072 0.000 0.894 186 L HN 0.181 nan 8.230 nan 0.000 0.432 187 H N -0.486 118.537 119.070 -0.077 0.000 2.387 187 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 187 H C 2.303 177.465 175.328 -0.276 0.000 1.099 187 H CA 1.381 57.372 56.048 -0.096 0.000 1.315 187 H CB 0.087 29.755 29.762 -0.157 0.000 1.380 187 H HN 0.250 nan 8.280 nan 0.000 0.513 188 E N 0.332 120.435 120.200 -0.162 0.000 2.072 188 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 188 E C 1.658 178.081 176.600 -0.295 0.000 0.985 188 E CA 0.994 57.231 56.400 -0.272 0.000 0.801 188 E CB -0.065 29.430 29.700 -0.341 0.000 0.750 188 E HN 0.570 nan 8.360 nan 0.000 0.452 189 D N -0.032 120.286 120.400 -0.138 0.000 2.117 189 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 189 D C 1.667 177.960 176.300 -0.012 0.000 0.987 189 D CA 0.766 54.742 54.000 -0.039 0.000 0.829 189 D CB -0.403 40.404 40.800 0.011 0.000 0.961 189 D HN 0.253 nan 8.370 nan 0.000 0.460 190 W N 1.406 122.564 121.300 -0.237 0.000 2.378 190 W HA -0.017 4.642 4.660 -0.000 0.000 0.313 190 W C 1.920 178.291 176.519 -0.248 0.000 1.197 190 W CA 0.971 58.157 57.345 -0.265 0.000 1.304 190 W CB -0.701 28.600 29.460 -0.265 0.000 1.148 190 W HN -0.094 nan 8.180 nan 0.000 0.494 191 L N -0.074 120.859 121.223 -0.484 0.000 2.202 191 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 191 L C 2.256 178.928 176.870 -0.330 0.000 1.083 191 L CA 0.374 54.816 54.840 -0.663 0.000 0.790 191 L CB -0.501 40.971 42.059 -0.978 0.000 0.942 191 L HN -0.063 nan 8.230 nan 0.000 0.452 192 I N -1.189 119.223 120.570 -0.264 0.000 2.499 192 I HA -0.085 4.084 4.170 -0.001 0.000 0.243 192 I C 2.007 178.083 176.117 -0.070 0.000 1.085 192 I CA 1.101 62.291 61.300 -0.183 0.000 1.422 192 I CB -1.345 36.496 38.000 -0.264 0.000 1.165 192 I HN 0.231 nan 8.210 nan 0.000 0.440 193 H N 1.463 120.506 119.070 -0.046 0.000 2.556 193 H HA 0.240 4.795 4.556 -0.001 0.000 0.273 193 H C 0.452 175.753 175.328 -0.045 0.000 1.030 193 H CA 0.059 56.086 56.048 -0.036 0.000 1.156 193 H CB -0.401 29.346 29.762 -0.025 0.000 1.326 193 H HN 0.342 nan 8.280 nan 0.000 0.609 201 K N 1.414 121.780 120.400 -0.057 0.000 2.382 201 K HA 0.477 4.796 4.320 -0.001 0.000 0.275 201 K C -0.368 176.193 176.600 -0.065 0.000 1.009 201 K CA 0.015 56.277 56.287 -0.042 0.000 0.970 201 K CB 0.878 33.381 32.500 0.004 0.000 0.934 201 K HN 0.679 nan 8.250 nan 0.000 0.479 202 V N 4.120 123.992 119.914 -0.070 0.000 2.448 202 V HA 0.281 4.401 4.120 -0.001 0.000 0.295 202 V C -0.379 175.697 176.094 -0.031 0.000 1.025 202 V CA -0.971 61.279 62.300 -0.085 0.000 0.859 202 V CB 1.480 33.215 31.823 -0.147 0.000 0.988 202 V HN 0.513 nan 8.190 nan 0.000 0.431 203 L N 5.818 127.036 121.223 -0.008 0.000 2.294 203 L HA 0.550 4.890 4.340 -0.001 0.000 0.283 203 L C -0.287 176.588 176.870 0.009 0.000 1.015 203 L CA 0.021 54.867 54.840 0.010 0.000 0.831 203 L CB 1.661 43.739 42.059 0.031 0.000 1.217 203 L HN 0.513 nan 8.230 nan 0.000 0.420 204 V N 5.827 125.738 119.914 -0.005 0.000 2.465 204 V HA 0.400 4.520 4.120 -0.001 0.000 0.279 204 V C 0.134 176.176 176.094 -0.088 0.000 1.045 204 V CA -0.521 61.749 62.300 -0.050 0.000 0.938 204 V CB 1.277 33.067 31.823 -0.055 0.000 0.986 204 V HN 0.490 nan 8.190 nan 0.000 0.467 205 L N 3.298 124.431 121.223 -0.150 0.000 2.365 205 L HA 0.509 4.848 4.340 -0.001 0.000 0.273 205 L C -0.358 176.416 176.870 -0.161 0.000 1.000 205 L CA -0.695 54.070 54.840 -0.126 0.000 0.819 205 L CB 2.090 44.074 42.059 -0.124 0.000 1.284 205 L HN 0.550 nan 8.230 nan 0.000 0.418 206 D N 2.815 123.153 120.400 -0.103 0.000 2.359 206 D HA 0.217 4.857 4.640 -0.001 0.000 0.250 206 D C 0.311 176.571 176.300 -0.067 0.000 1.264 206 D CA -0.055 53.889 54.000 -0.093 0.000 0.911 206 D CB 1.564 42.331 40.800 -0.056 0.000 1.056 206 D HN 0.584 nan 8.370 nan 0.000 0.499 207 A N 4.184 126.953 122.820 -0.084 0.000 2.988 207 A HA 0.197 4.517 4.320 -0.001 0.000 0.288 207 A C 0.292 177.865 177.584 -0.018 0.000 1.385 207 A CA -0.536 51.476 52.037 -0.042 0.000 1.001 207 A CB -0.042 18.926 19.000 -0.053 0.000 1.071 207 A HN 0.403 nan 8.150 nan 0.000 0.608 208 D N 0.000 120.390 120.400 -0.017 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 208 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 208 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683