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 2vqs_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 ERIRQRXXXX XXCVPLKYLQ ELHELHEDWL IHXXXPQSCK 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 0.000 174.709 174.700 0.015 0.000 1.109 12 T CA 0.000 62.100 62.100 0.000 0.000 1.349 12 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 13 K N 1.089 121.495 120.400 0.010 0.000 2.168 13 K HA 0.472 4.797 4.320 0.007 0.000 0.258 13 K C -0.665 175.989 176.600 0.090 0.000 1.010 13 K CA -0.601 55.714 56.287 0.047 0.000 0.929 13 K CB 0.509 33.047 32.500 0.063 0.000 0.998 13 K HN 0.333 nan 8.250 nan 0.000 0.479 14 Y N 0.910 121.216 120.300 0.010 0.000 2.425 14 Y HA 0.124 4.679 4.550 0.008 0.000 0.331 14 Y C 0.751 176.687 175.900 0.060 0.000 1.157 14 Y CA 0.811 58.927 58.100 0.025 0.000 1.372 14 Y CB 0.441 38.916 38.460 0.025 0.000 1.253 14 Y HN 0.846 nan 8.280 nan 0.000 0.536 15 A N 3.212 125.617 122.820 -0.692 0.000 3.153 15 A HA -0.331 3.993 4.320 0.007 0.000 0.265 15 A C 0.630 178.104 177.584 -0.183 0.000 1.212 15 A CA 1.061 52.795 52.037 -0.505 0.000 1.018 15 A CB -2.562 16.144 19.000 -0.490 0.000 1.130 15 A HN 0.852 nan 8.150 nan 0.000 0.873 16 E N -0.890 119.184 120.200 -0.209 0.000 2.437 16 E HA 0.340 4.694 4.350 0.007 0.000 0.263 16 E C 1.570 177.998 176.600 -0.286 0.000 1.030 16 E CA 1.349 57.497 56.400 -0.421 0.000 0.934 16 E CB -0.040 29.481 29.700 -0.299 0.000 0.943 16 E HN 1.774 nan 8.360 nan 0.000 0.444 17 G N 2.764 111.374 108.800 -0.316 0.000 2.205 17 G HA2 -0.379 3.586 3.960 0.007 0.000 0.269 17 G HA3 -0.379 3.586 3.960 0.007 0.000 0.269 17 G C 0.801 175.653 174.900 -0.080 0.000 0.977 17 G CA 1.209 46.220 45.100 -0.148 0.000 0.652 17 G HN 0.742 nan 8.290 nan 0.000 0.539 18 T N -3.043 111.464 114.554 -0.078 0.000 3.186 18 T HA 0.555 4.909 4.350 0.007 0.000 0.257 18 T C 0.428 175.126 174.700 -0.002 0.000 1.029 18 T CA 0.282 62.355 62.100 -0.045 0.000 0.916 18 T CB 0.631 69.449 68.868 -0.083 0.000 1.041 18 T HN 0.276 nan 8.240 nan 0.000 0.562 19 Q N 2.342 122.162 119.800 0.033 0.000 2.356 19 Q HA 0.490 4.834 4.340 0.007 0.000 0.270 19 Q C -2.550 173.498 176.000 0.081 0.000 1.058 19 Q CA -1.956 53.888 55.803 0.067 0.000 0.802 19 Q CB 2.579 31.384 28.738 0.112 0.000 1.303 19 Q HN 0.267 nan 8.270 nan 0.000 0.444 20 P HA 0.189 nan 4.420 nan 0.000 0.286 20 P C -0.264 177.131 177.300 0.159 0.000 1.293 20 P CA -0.536 62.637 63.100 0.121 0.000 0.770 20 P CB 0.521 32.289 31.700 0.114 0.000 1.206 21 F N 0.448 120.426 119.950 0.047 0.000 2.608 21 F HA 0.098 4.629 4.527 0.008 0.000 0.380 21 F C 0.101 175.933 175.800 0.053 0.000 1.083 21 F CA 1.176 59.206 58.000 0.050 0.000 1.266 21 F CB 0.032 39.057 39.000 0.042 0.000 1.076 21 F HN 0.074 nan 8.300 nan 0.000 0.574 22 T N 6.020 120.368 114.554 -0.342 0.000 2.841 22 T HA 0.516 4.870 4.350 0.007 0.000 0.285 22 T C -0.918 173.643 174.700 -0.232 0.000 0.991 22 T CA -0.624 61.379 62.100 -0.163 0.000 0.966 22 T CB 1.438 70.275 68.868 -0.052 0.000 0.962 22 T HN 0.308 nan 8.240 nan 0.000 0.438 23 V N 4.885 124.761 119.914 -0.064 0.000 2.459 23 V HA 0.493 4.617 4.120 0.007 0.000 0.295 23 V C -0.346 175.758 176.094 0.016 0.000 1.029 23 V CA -0.875 61.415 62.300 -0.017 0.000 0.874 23 V CB 1.425 33.282 31.823 0.057 0.000 0.985 23 V HN 0.716 nan 8.190 nan 0.000 0.438 24 L N 5.638 126.894 121.223 0.054 0.000 2.280 24 L HA 0.531 4.876 4.340 0.007 0.000 0.287 24 L C -0.666 176.266 176.870 0.103 0.000 1.023 24 L CA -0.681 54.222 54.840 0.105 0.000 0.819 24 L CB 1.394 43.576 42.059 0.205 0.000 1.212 24 L HN 0.392 nan 8.230 nan 0.000 0.420 25 I N 3.495 124.124 120.570 0.099 0.000 2.322 25 I HA 0.267 4.441 4.170 0.007 0.000 0.292 25 I C 0.429 176.641 176.117 0.158 0.000 1.060 25 I CA -0.058 61.310 61.300 0.114 0.000 1.309 25 I CB 0.361 38.437 38.000 0.126 0.000 1.415 25 I HN 0.590 nan 8.210 nan 0.000 0.492 26 E N 4.222 124.520 120.200 0.163 0.000 2.277 26 E HA 0.862 5.216 4.350 0.007 0.000 0.266 26 E C 0.004 176.739 176.600 0.225 0.000 0.901 26 E CA -0.718 55.824 56.400 0.237 0.000 0.782 26 E CB 3.118 32.934 29.700 0.193 0.000 1.228 26 E HN 0.779 nan 8.360 nan 0.000 0.424 27 G N 1.320 110.237 108.800 0.196 0.000 2.328 27 G HA2 0.042 4.006 3.960 0.007 0.000 0.295 27 G HA3 0.042 4.006 3.960 0.007 0.000 0.295 27 G C -0.841 173.901 174.900 -0.262 0.000 1.413 27 G CA -0.881 44.230 45.100 0.017 0.000 0.817 27 G HN 0.319 nan 8.290 nan 0.000 0.546 28 N N -0.718 117.830 118.700 -0.254 0.000 2.288 28 N HA 0.251 4.995 4.740 0.007 0.000 0.237 28 N C 0.911 176.470 175.510 0.082 0.000 1.311 28 N CA -0.361 52.610 53.050 -0.132 0.000 0.909 28 N CB 0.272 38.752 38.487 -0.012 0.000 1.167 28 N HN 0.454 nan 8.380 nan 0.000 0.476 29 I N 0.277 120.948 120.570 0.168 0.000 2.752 29 I HA 0.028 4.202 4.170 0.007 0.000 0.287 29 I C 1.462 177.656 176.117 0.129 0.000 1.188 29 I CA 0.336 61.757 61.300 0.202 0.000 1.427 29 I CB -0.046 38.107 38.000 0.255 0.000 1.365 29 I HN 0.714 nan 8.210 nan 0.000 0.585 30 G N 4.294 113.162 108.800 0.113 0.000 2.350 30 G HA2 -0.250 3.715 3.960 0.007 0.000 0.298 30 G HA3 -0.250 3.715 3.960 0.007 0.000 0.298 30 G C 0.392 175.332 174.900 0.066 0.000 1.037 30 G CA 0.507 45.653 45.100 0.077 0.000 1.074 30 G HN 0.906 nan 8.290 nan 0.000 0.511 31 S N -1.071 114.669 115.700 0.067 0.000 2.754 31 S HA 0.504 4.979 4.470 0.007 0.000 0.247 31 S C 1.670 176.296 174.600 0.044 0.000 1.031 31 S CA 0.644 58.871 58.200 0.045 0.000 1.014 31 S CB 0.810 64.031 63.200 0.036 0.000 0.918 31 S HN 2.276 nan 8.310 nan 0.000 0.519 32 G N 2.012 110.847 108.800 0.060 0.000 2.153 32 G HA2 -0.323 3.642 3.960 0.007 0.000 0.252 32 G HA3 -0.323 3.642 3.960 0.007 0.000 0.252 32 G C 0.809 175.773 174.900 0.107 0.000 0.994 32 G CA 0.610 45.754 45.100 0.072 0.000 0.698 32 G HN 0.509 nan 8.290 nan 0.000 0.521 33 K N -0.676 119.787 120.400 0.106 0.000 2.044 33 K HA -0.121 4.204 4.320 0.007 0.000 0.210 33 K C 2.665 179.354 176.600 0.148 0.000 1.049 33 K CA 2.000 58.371 56.287 0.141 0.000 0.927 33 K CB -0.290 32.287 32.500 0.129 0.000 0.713 33 K HN 0.423 nan 8.250 nan 0.000 0.443 34 T N 0.417 115.027 114.554 0.093 0.000 2.737 34 T HA -0.117 4.237 4.350 0.007 0.000 0.265 34 T C 1.906 176.622 174.700 0.027 0.000 1.038 34 T CA 1.726 63.859 62.100 0.055 0.000 1.144 34 T CB -0.352 68.535 68.868 0.032 0.000 0.866 34 T HN 0.282 nan 8.240 nan 0.000 0.434 35 T N 1.068 115.632 114.554 0.016 0.000 2.607 35 T HA -0.181 4.173 4.350 0.007 0.000 0.267 35 T C 1.621 176.248 174.700 -0.122 0.000 1.049 35 T CA 1.715 63.776 62.100 -0.064 0.000 1.162 35 T CB -0.671 68.181 68.868 -0.026 0.000 0.863 35 T HN 0.473 nan 8.240 nan 0.000 0.424 36 Y N 1.377 121.636 120.300 -0.068 0.000 2.241 36 Y HA -0.126 4.428 4.550 0.006 0.000 0.286 36 Y C 1.969 177.962 175.900 0.155 0.000 1.166 36 Y CA 1.132 59.253 58.100 0.035 0.000 1.203 36 Y CB -0.433 38.106 38.460 0.132 0.000 0.977 36 Y HN 0.165 nan 8.280 nan 0.000 0.529 37 L N -0.123 121.176 121.223 0.125 0.000 2.131 37 L HA -0.196 4.148 4.340 0.007 0.000 0.206 37 L C 2.117 179.045 176.870 0.097 0.000 1.087 37 L CA 0.923 55.842 54.840 0.131 0.000 0.767 37 L CB -0.588 41.523 42.059 0.086 0.000 0.917 37 L HN 0.188 nan 8.230 nan 0.000 0.441 38 N N -0.592 118.086 118.700 -0.037 0.000 2.258 38 N HA -0.213 4.531 4.740 0.007 0.000 0.187 38 N C 1.688 177.167 175.510 -0.053 0.000 1.012 38 N CA 1.142 54.150 53.050 -0.069 0.000 0.870 38 N CB -0.343 38.069 38.487 -0.124 0.000 0.977 38 N HN 0.419 nan 8.380 nan 0.000 0.434 39 H N -0.758 118.265 119.070 -0.079 0.000 2.457 39 H HA 0.020 4.581 4.556 0.008 0.000 0.294 39 H C 1.404 176.533 175.328 -0.331 0.000 1.064 39 H CA 0.543 56.451 56.048 -0.232 0.000 1.330 39 H CB -0.329 29.234 29.762 -0.332 0.000 1.395 39 H HN 0.271 nan 8.280 nan 0.000 0.541 40 F N 0.481 120.388 119.950 -0.072 0.000 2.664 40 F HA 0.027 4.559 4.527 0.008 0.000 0.296 40 F C 2.315 178.037 175.800 -0.129 0.000 1.125 40 F CA 0.323 58.309 58.000 -0.023 0.000 1.444 40 F CB 0.187 39.217 39.000 0.050 0.000 1.114 40 F HN 0.052 nan 8.300 nan 0.000 0.576 41 E N 1.928 122.139 120.200 0.018 0.000 2.267 41 E HA -0.224 4.131 4.350 0.007 0.000 0.197 41 E C 1.801 178.323 176.600 -0.130 0.000 0.998 41 E CA 1.214 57.595 56.400 -0.031 0.000 0.830 41 E CB -0.333 29.347 29.700 -0.033 0.000 0.751 41 E HN 0.449 nan 8.360 nan 0.000 0.491 42 K N -0.767 119.428 120.400 -0.343 0.000 2.458 42 K HA -0.044 4.280 4.320 0.007 0.000 0.194 42 K C 0.033 176.365 176.600 -0.446 0.000 1.024 42 K CA 0.297 56.344 56.287 -0.400 0.000 1.108 42 K CB -0.015 32.218 32.500 -0.445 0.000 0.846 42 K HN 0.248 nan 8.250 nan 0.000 0.518 43 Y N 0.451 120.779 120.300 0.047 0.000 2.696 43 Y HA 0.300 4.854 4.550 0.007 0.000 0.260 43 Y C 1.195 177.131 175.900 0.059 0.000 1.165 43 Y CA -1.069 57.062 58.100 0.051 0.000 1.189 43 Y CB 0.673 39.175 38.460 0.071 0.000 1.180 43 Y HN -0.158 nan 8.280 nan 0.000 0.538 44 K N 1.016 121.487 120.400 0.118 0.000 2.227 44 K HA -0.238 4.086 4.320 0.007 0.000 0.208 44 K C 0.856 177.511 176.600 0.092 0.000 1.045 44 K CA 1.364 57.702 56.287 0.086 0.000 0.931 44 K CB -0.167 32.356 32.500 0.039 0.000 0.721 44 K HN 0.458 nan 8.250 nan 0.000 0.469 45 N N 0.579 119.340 118.700 0.102 0.000 2.463 45 N HA -0.054 4.690 4.740 0.007 0.000 0.181 45 N C 0.407 175.967 175.510 0.083 0.000 1.078 45 N CA 0.762 53.860 53.050 0.080 0.000 0.902 45 N CB 0.301 38.830 38.487 0.069 0.000 0.970 45 N HN 0.288 nan 8.380 nan 0.000 0.451 46 D N -0.779 119.687 120.400 0.111 0.000 2.514 46 D HA 0.219 4.864 4.640 0.007 0.000 0.225 46 D C -0.003 176.355 176.300 0.097 0.000 1.159 46 D CA 0.018 54.069 54.000 0.085 0.000 0.823 46 D CB 1.720 42.556 40.800 0.061 0.000 1.097 46 D HN 0.124 nan 8.370 nan 0.000 0.519 47 I N 1.041 121.690 120.570 0.132 0.000 2.509 47 I HA 0.178 4.353 4.170 0.007 0.000 0.293 47 I C -0.416 175.758 176.117 0.096 0.000 1.020 47 I CA -0.747 60.633 61.300 0.133 0.000 1.088 47 I CB 3.019 41.148 38.000 0.215 0.000 1.267 47 I HN -0.074 nan 8.210 nan 0.000 0.430 48 C N 8.169 127.511 119.300 0.069 0.000 2.289 48 C HA 0.347 4.811 4.460 0.007 0.000 0.340 48 C C -0.098 174.908 174.990 0.026 0.000 1.152 48 C CA -0.556 58.488 59.018 0.043 0.000 1.650 48 C CB -1.002 26.759 27.740 0.034 0.000 2.203 48 C HN 0.570 nan 8.230 nan 0.000 0.511 49 L N 8.203 129.441 121.223 0.025 0.000 2.287 49 L HA 0.478 4.822 4.340 0.007 0.000 0.280 49 L C -0.862 175.999 176.870 -0.016 0.000 1.055 49 L CA -0.005 54.839 54.840 0.006 0.000 0.863 49 L CB 0.688 42.770 42.059 0.037 0.000 1.245 49 L HN 0.703 nan 8.230 nan 0.000 0.432 50 L N 4.823 126.024 121.223 -0.036 0.000 2.277 50 L HA 0.317 4.661 4.340 0.007 0.000 0.284 50 L C 0.656 177.487 176.870 -0.064 0.000 1.028 50 L CA -0.369 54.438 54.840 -0.054 0.000 0.835 50 L CB 1.729 43.748 42.059 -0.067 0.000 1.215 50 L HN 0.549 nan 8.230 nan 0.000 0.425 51 T N -0.530 113.984 114.554 -0.068 0.000 2.882 51 T HA 0.215 4.569 4.350 0.007 0.000 0.287 51 T C 0.272 174.900 174.700 -0.120 0.000 0.992 51 T CA -0.753 61.305 62.100 -0.070 0.000 1.076 51 T CB 1.169 70.000 68.868 -0.062 0.000 0.961 51 T HN 0.532 nan 8.240 nan 0.000 0.490 52 E N 3.854 123.989 120.200 -0.109 0.000 3.434 52 E HA -0.080 4.274 4.350 0.007 0.000 0.248 52 E C -1.669 174.672 176.600 -0.430 0.000 0.895 52 E CA -0.375 55.907 56.400 -0.198 0.000 0.953 52 E CB 0.390 30.022 29.700 -0.113 0.000 0.893 52 E HN 0.518 nan 8.360 nan 0.000 0.570 53 P HA 0.002 nan 4.420 nan 0.000 0.228 53 P C 0.782 177.327 177.300 -1.259 0.000 1.748 53 P CA 0.090 62.782 63.100 -0.679 0.000 0.909 53 P CB 0.019 31.447 31.700 -0.454 0.000 1.882 54 V N -0.036 119.213 119.914 -1.108 0.000 2.469 54 V HA -0.233 3.892 4.120 0.007 0.000 0.251 54 V C 2.506 178.368 176.094 -0.387 0.000 1.064 54 V CA 1.649 63.437 62.300 -0.854 0.000 1.066 54 V CB -0.960 30.663 31.823 -0.334 0.000 0.667 54 V HN 0.234 nan 8.190 nan 0.000 0.461 55 E N 0.884 120.901 120.200 -0.305 0.000 2.049 55 E HA -0.237 4.118 4.350 0.007 0.000 0.198 55 E C 2.238 178.793 176.600 -0.074 0.000 1.007 55 E CA 1.488 57.804 56.400 -0.140 0.000 0.809 55 E CB -0.338 29.291 29.700 -0.118 0.000 0.749 55 E HN 0.627 nan 8.360 nan 0.000 0.450 56 K N -0.277 120.048 120.400 -0.126 0.000 2.097 56 K HA -0.143 4.182 4.320 0.007 0.000 0.206 56 K C 2.019 178.841 176.600 0.371 0.000 1.049 56 K CA 1.245 57.584 56.287 0.087 0.000 0.933 56 K CB -0.175 32.365 32.500 0.067 0.000 0.717 56 K HN 0.235 nan 8.250 nan 0.000 0.442 57 W N 0.988 122.430 121.300 0.237 0.000 2.595 57 W HA 0.033 4.690 4.660 -0.004 0.000 0.257 57 W C 1.573 178.213 176.519 0.202 0.000 1.267 57 W CA 0.174 57.714 57.345 0.325 0.000 1.300 57 W CB -0.558 29.121 29.460 0.365 0.000 1.120 57 W HN 0.070 nan 8.180 nan 0.000 0.618 58 R N 0.018 120.689 120.500 0.285 0.000 2.276 58 R HA -0.018 4.327 4.340 0.007 0.000 0.196 58 R C -0.029 176.321 176.300 0.083 0.000 0.961 58 R CA 0.409 56.597 56.100 0.147 0.000 1.024 58 R CB -0.129 30.221 30.300 0.084 0.000 0.940 58 R HN 0.018 nan 8.270 nan 0.000 0.480 59 N N -0.228 118.529 118.700 0.095 0.000 2.653 59 N HA 0.061 4.805 4.740 0.007 0.000 0.261 59 N C -1.649 173.887 175.510 0.043 0.000 1.216 59 N CA -0.258 52.819 53.050 0.044 0.000 0.784 59 N CB 1.561 40.064 38.487 0.027 0.000 1.327 59 N HN -0.262 nan 8.380 nan 0.000 0.539 60 V N 3.267 123.165 119.914 -0.026 0.000 2.247 60 V HA 0.325 4.449 4.120 0.007 0.000 0.262 60 V C -0.010 176.030 176.094 -0.090 0.000 1.096 60 V CA -0.791 61.428 62.300 -0.135 0.000 0.895 60 V CB -0.236 31.358 31.823 -0.381 0.000 1.141 60 V HN 0.790 nan 8.190 nan 0.000 0.478 61 N N 4.411 123.088 118.700 -0.037 0.000 2.667 61 N HA -0.219 4.526 4.740 0.007 0.000 0.263 61 N C 1.206 176.700 175.510 -0.026 0.000 1.038 61 N CA 1.580 54.615 53.050 -0.023 0.000 0.749 61 N CB -1.064 37.409 38.487 -0.024 0.000 0.892 61 N HN 1.186 nan 8.380 nan 0.000 0.546 62 G N -3.031 105.756 108.800 -0.021 0.000 2.420 62 G HA2 -0.331 3.634 3.960 0.007 0.000 0.221 62 G HA3 -0.331 3.634 3.960 0.007 0.000 0.221 62 G C 0.077 174.955 174.900 -0.036 0.000 1.117 62 G CA 0.051 45.137 45.100 -0.024 0.000 0.657 62 G HN 0.599 nan 8.290 nan 0.000 0.512 63 V N 2.037 121.921 119.914 -0.050 0.000 2.555 63 V HA 0.443 4.568 4.120 0.007 0.000 0.286 63 V C 0.564 176.616 176.094 -0.071 0.000 1.044 63 V CA 0.115 62.369 62.300 -0.077 0.000 1.026 63 V CB 1.499 33.272 31.823 -0.083 0.000 0.981 63 V HN 0.490 nan 8.190 nan 0.000 0.480 64 N N 4.509 123.152 118.700 -0.094 0.000 2.602 64 N HA 0.250 4.994 4.740 0.007 0.000 0.238 64 N C 0.712 176.160 175.510 -0.102 0.000 1.084 64 N CA -0.038 52.974 53.050 -0.062 0.000 0.952 64 N CB 0.440 38.892 38.487 -0.058 0.000 1.244 64 N HN 0.675 nan 8.380 nan 0.000 0.512 65 L N 1.873 123.090 121.223 -0.009 0.000 2.093 65 L HA -0.134 4.211 4.340 0.007 0.000 0.208 65 L C 1.795 178.609 176.870 -0.093 0.000 1.085 65 L CA 0.573 55.424 54.840 0.018 0.000 0.755 65 L CB -0.254 41.961 42.059 0.260 0.000 0.904 65 L HN 0.473 nan 8.230 nan 0.000 0.435 66 L N 0.320 121.516 121.223 -0.046 0.000 2.012 66 L HA -0.251 4.094 4.340 0.007 0.000 0.210 66 L C 2.367 179.091 176.870 -0.244 0.000 1.073 66 L CA 1.852 56.521 54.840 -0.286 0.000 0.748 66 L CB -0.556 41.538 42.059 0.058 0.000 0.891 66 L HN 0.243 nan 8.230 nan 0.000 0.431 67 E N -0.635 119.498 120.200 -0.113 0.000 2.012 67 E HA -0.269 4.085 4.350 0.007 0.000 0.197 67 E C 2.246 178.749 176.600 -0.161 0.000 1.007 67 E CA 2.069 58.418 56.400 -0.086 0.000 0.816 67 E CB -0.352 29.288 29.700 -0.100 0.000 0.762 67 E HN 0.502 nan 8.360 nan 0.000 0.451 68 L N 0.538 121.577 121.223 -0.306 0.000 2.081 68 L HA -0.262 4.082 4.340 0.007 0.000 0.212 68 L C 2.736 179.455 176.870 -0.250 0.000 1.080 68 L CA 1.255 55.813 54.840 -0.471 0.000 0.754 68 L CB -0.482 40.929 42.059 -1.079 0.000 0.893 68 L HN 0.429 nan 8.230 nan 0.000 0.433 69 M N -0.922 118.529 119.600 -0.249 0.000 2.065 69 M HA -0.287 4.197 4.480 0.007 0.000 0.259 69 M C 2.426 178.601 176.300 -0.208 0.000 1.071 69 M CA 2.146 57.296 55.300 -0.250 0.000 1.109 69 M CB -0.682 31.469 32.600 -0.748 0.000 1.313 69 M HN 0.176 nan 8.290 nan 0.000 0.408 70 Y N 0.246 120.436 120.300 -0.183 0.000 2.114 70 Y HA -0.313 4.242 4.550 0.008 0.000 0.284 70 Y C 2.731 178.581 175.900 -0.083 0.000 1.143 70 Y CA 2.024 60.047 58.100 -0.128 0.000 1.135 70 Y CB -0.472 37.909 38.460 -0.132 0.000 0.980 70 Y HN 0.295 nan 8.280 nan 0.000 0.499 71 K N -0.057 120.387 120.400 0.074 0.000 2.044 71 K HA -0.249 4.075 4.320 0.007 0.000 0.210 71 K C 0.006 176.631 176.600 0.040 0.000 1.049 71 K CA 2.034 58.333 56.287 0.021 0.000 0.927 71 K CB -0.116 32.359 32.500 -0.042 0.000 0.713 71 K HN 0.117 nan 8.250 nan 0.000 0.443 72 D N -1.095 119.343 120.400 0.064 0.000 2.405 72 D HA 0.213 4.858 4.640 0.007 0.000 0.264 72 D C -2.287 174.127 176.300 0.189 0.000 1.240 72 D CA -2.275 51.813 54.000 0.146 0.000 0.893 72 D CB 1.510 42.446 40.800 0.228 0.000 1.198 72 D HN -0.072 nan 8.370 nan 0.000 0.514 73 P HA -0.094 nan 4.420 nan 0.000 0.214 73 P C 1.348 178.703 177.300 0.092 0.000 1.162 73 P CA 0.909 64.062 63.100 0.088 0.000 0.879 73 P CB 0.376 32.111 31.700 0.058 0.000 0.786 74 K N -0.271 120.172 120.400 0.072 0.000 2.286 74 K HA -0.195 4.129 4.320 0.007 0.000 0.203 74 K C 2.067 178.676 176.600 0.014 0.000 1.045 74 K CA 1.236 57.550 56.287 0.045 0.000 0.935 74 K CB -0.135 32.386 32.500 0.035 0.000 0.737 74 K HN 0.128 nan 8.250 nan 0.000 0.460 75 K N -0.907 119.509 120.400 0.027 0.000 2.141 75 K HA -0.065 4.259 4.320 0.007 0.000 0.202 75 K C 1.171 177.601 176.600 -0.285 0.000 1.045 75 K CA 0.611 56.819 56.287 -0.131 0.000 0.971 75 K CB 0.143 32.587 32.500 -0.093 0.000 0.795 75 K HN 0.078 nan 8.250 nan 0.000 0.459 76 W N 0.302 121.600 121.300 -0.003 0.000 3.177 76 W HA 0.332 4.991 4.660 -0.002 0.000 0.309 76 W C 1.698 178.236 176.519 0.031 0.000 1.224 76 W CA 0.081 57.426 57.345 -0.001 0.000 1.718 76 W CB 0.383 29.826 29.460 -0.028 0.000 1.078 76 W HN 0.154 nan 8.180 nan 0.000 0.618 77 A N 0.731 123.659 122.820 0.179 0.000 1.865 77 A HA -0.271 4.053 4.320 0.007 0.000 0.217 77 A C 1.949 179.628 177.584 0.158 0.000 1.191 77 A CA 2.242 54.384 52.037 0.175 0.000 0.623 77 A CB -0.851 18.223 19.000 0.123 0.000 0.826 77 A HN 0.232 nan 8.150 nan 0.000 0.444 78 M N 0.789 120.429 119.600 0.066 0.000 2.110 78 M HA -0.106 4.378 4.480 0.007 0.000 0.257 78 M C -0.834 175.460 176.300 -0.011 0.000 1.071 78 M CA 2.628 57.933 55.300 0.008 0.000 1.096 78 M CB -1.285 31.293 32.600 -0.037 0.000 1.300 78 M HN 0.252 nan 8.290 nan 0.000 0.411 79 P HA -0.157 nan 4.420 nan 0.000 0.216 79 P C 1.801 179.157 177.300 0.093 0.000 1.153 79 P CA 1.449 64.563 63.100 0.023 0.000 0.848 79 P CB -0.647 31.080 31.700 0.046 0.000 0.787 80 F N 1.595 121.570 119.950 0.042 0.000 2.091 80 F HA -0.216 4.313 4.527 0.002 0.000 0.299 80 F C 2.231 177.953 175.800 -0.130 0.000 1.103 80 F CA 1.834 59.825 58.000 -0.015 0.000 1.228 80 F CB -0.955 38.023 39.000 -0.037 0.000 0.984 80 F HN -0.186 nan 8.300 nan 0.000 0.477 81 Q N -0.152 119.462 119.800 -0.310 0.000 2.119 81 Q HA -0.164 4.180 4.340 0.007 0.000 0.201 81 Q C 2.598 178.357 176.000 -0.402 0.000 0.972 81 Q CA 1.491 57.025 55.803 -0.449 0.000 0.847 81 Q CB -1.032 27.622 28.738 -0.140 0.000 0.903 81 Q HN 0.495 nan 8.270 nan 0.000 0.433 82 S N -0.069 115.463 115.700 -0.281 0.000 2.359 82 S HA -0.197 4.277 4.470 0.007 0.000 0.224 82 S C 1.866 176.292 174.600 -0.291 0.000 1.035 82 S CA 1.095 59.105 58.200 -0.316 0.000 1.018 82 S CB -0.280 62.757 63.200 -0.272 0.000 0.876 82 S HN 0.437 nan 8.310 nan 0.000 0.448 83 Y N 2.112 122.193 120.300 -0.364 0.000 2.181 83 Y HA -0.077 4.478 4.550 0.008 0.000 0.288 83 Y C 2.257 177.915 175.900 -0.403 0.000 1.146 83 Y CA 1.354 59.268 58.100 -0.310 0.000 1.164 83 Y CB -0.766 37.581 38.460 -0.189 0.000 0.982 83 Y HN 0.117 nan 8.280 nan 0.000 0.515 84 V N -0.550 118.861 119.914 -0.838 0.000 2.282 84 V HA -0.392 3.732 4.120 0.007 0.000 0.249 84 V C 2.295 178.090 176.094 -0.498 0.000 1.057 84 V CA 2.530 64.244 62.300 -0.976 0.000 1.032 84 V CB -1.350 29.670 31.823 -1.338 0.000 0.645 84 V HN 0.440 nan 8.190 nan 0.000 0.447 85 T N 0.497 114.807 114.554 -0.407 0.000 2.665 85 T HA -0.241 4.113 4.350 0.007 0.000 0.268 85 T C 1.871 176.430 174.700 -0.234 0.000 1.035 85 T CA 2.053 64.007 62.100 -0.244 0.000 1.151 85 T CB -0.426 68.283 68.868 -0.265 0.000 0.862 85 T HN 0.314 nan 8.240 nan 0.000 0.438 86 L N 1.758 122.794 121.223 -0.312 0.000 1.970 86 L HA -0.157 4.187 4.340 0.007 0.000 0.212 86 L C 2.799 179.527 176.870 -0.236 0.000 1.071 86 L CA 2.669 57.349 54.840 -0.266 0.000 0.751 86 L CB -1.538 40.358 42.059 -0.270 0.000 0.889 86 L HN 0.480 nan 8.230 nan 0.000 0.432 87 T N -3.322 111.023 114.554 -0.347 0.000 2.803 87 T HA -0.245 4.109 4.350 0.007 0.000 0.269 87 T C 1.909 176.559 174.700 -0.084 0.000 1.052 87 T CA 1.694 63.676 62.100 -0.196 0.000 1.136 87 T CB -0.485 68.357 68.868 -0.044 0.000 0.864 87 T HN 0.282 nan 8.240 nan 0.000 0.467 88 M N 0.918 120.475 119.600 -0.072 0.000 2.086 88 M HA 0.128 4.613 4.480 0.007 0.000 0.261 88 M C 2.516 178.811 176.300 -0.008 0.000 1.067 88 M CA 1.206 56.469 55.300 -0.062 0.000 1.116 88 M CB -1.297 31.284 32.600 -0.031 0.000 1.348 88 M HN 0.309 nan 8.290 nan 0.000 0.407 89 L N -0.120 121.121 121.223 0.030 0.000 2.042 89 L HA -0.281 4.063 4.340 0.007 0.000 0.210 89 L C 2.634 179.548 176.870 0.074 0.000 1.076 89 L CA 1.453 56.340 54.840 0.078 0.000 0.749 89 L CB -0.617 41.456 42.059 0.022 0.000 0.893 89 L HN 0.425 nan 8.230 nan 0.000 0.432 90 Q N -0.817 118.993 119.800 0.017 0.000 2.061 90 Q HA -0.208 4.136 4.340 0.007 0.000 0.204 90 Q C 2.403 178.410 176.000 0.011 0.000 0.984 90 Q CA 1.998 57.814 55.803 0.022 0.000 0.846 90 Q CB -0.158 28.573 28.738 -0.013 0.000 0.902 90 Q HN 0.407 nan 8.270 nan 0.000 0.421 91 S N -0.214 115.460 115.700 -0.042 0.000 2.343 91 S HA -0.174 4.300 4.470 0.007 0.000 0.219 91 S C 1.710 176.271 174.600 -0.064 0.000 1.033 91 S CA 0.998 59.146 58.200 -0.087 0.000 1.014 91 S CB -0.421 62.677 63.200 -0.171 0.000 0.915 91 S HN 0.425 nan 8.310 nan 0.000 0.435 92 H N 1.134 120.180 119.070 -0.040 0.000 2.466 92 H HA -0.080 4.480 4.556 0.007 0.000 0.297 92 H C 2.216 177.525 175.328 -0.032 0.000 1.113 92 H CA 1.854 57.870 56.048 -0.052 0.000 1.273 92 H CB -0.412 29.293 29.762 -0.095 0.000 1.371 92 H HN 0.591 nan 8.280 nan 0.000 0.528 93 T N -2.975 111.646 114.554 0.112 0.000 3.003 93 T HA 0.481 4.835 4.350 0.007 0.000 0.261 93 T C 1.009 175.731 174.700 0.036 0.000 1.003 93 T CA 0.223 62.362 62.100 0.065 0.000 0.917 93 T CB 0.183 69.132 68.868 0.136 0.000 1.084 93 T HN 0.349 nan 8.240 nan 0.000 0.522 94 A N 3.957 126.803 122.820 0.043 0.000 2.587 94 A HA 0.452 4.777 4.320 0.007 0.000 0.233 94 A C -1.950 175.645 177.584 0.018 0.000 1.049 94 A CA -0.763 51.294 52.037 0.032 0.000 0.754 94 A CB -0.259 18.752 19.000 0.018 0.000 0.977 94 A HN 0.373 nan 8.150 nan 0.000 0.509 95 P HA 0.466 nan 4.420 nan 0.000 0.279 95 P C -0.422 176.888 177.300 0.017 0.000 1.252 95 P CA -0.103 63.004 63.100 0.011 0.000 0.811 95 P CB 1.560 33.269 31.700 0.015 0.000 1.035 96 T N -0.079 114.487 114.554 0.019 0.000 3.159 96 T HA 0.181 4.536 4.350 0.007 0.000 0.343 96 T C 1.028 175.744 174.700 0.027 0.000 1.364 96 T CA -0.659 61.455 62.100 0.024 0.000 1.102 96 T CB 0.232 69.117 68.868 0.028 0.000 1.263 96 T HN 0.452 nan 8.240 nan 0.000 0.477 97 N N 2.595 121.310 118.700 0.026 0.000 2.381 97 N HA -0.038 4.706 4.740 0.007 0.000 0.182 97 N C 0.220 175.749 175.510 0.033 0.000 1.025 97 N CA 0.080 53.146 53.050 0.026 0.000 0.888 97 N CB 0.097 38.599 38.487 0.023 0.000 0.965 97 N HN 0.331 nan 8.380 nan 0.000 0.438 98 K N 1.431 121.854 120.400 0.039 0.000 2.414 98 K HA 0.073 4.398 4.320 0.007 0.000 0.272 98 K C 0.913 177.547 176.600 0.055 0.000 0.993 98 K CA -0.071 56.244 56.287 0.047 0.000 0.964 98 K CB 0.780 33.312 32.500 0.055 0.000 0.925 98 K HN 0.034 nan 8.250 nan 0.000 0.487 99 K N 0.686 121.120 120.400 0.055 0.000 2.365 99 K HA 0.027 4.351 4.320 0.007 0.000 0.197 99 K C 0.542 177.201 176.600 0.099 0.000 1.042 99 K CA 0.282 56.606 56.287 0.062 0.000 0.987 99 K CB -0.119 32.403 32.500 0.036 0.000 0.779 99 K HN 0.368 nan 8.250 nan 0.000 0.484 100 L N 0.076 121.361 121.223 0.104 0.000 2.431 100 L HA 0.376 4.720 4.340 0.007 0.000 0.266 100 L C -1.346 175.592 176.870 0.115 0.000 0.978 100 L CA -0.472 54.457 54.840 0.148 0.000 0.822 100 L CB 2.038 44.186 42.059 0.148 0.000 1.310 100 L HN -0.247 nan 8.230 nan 0.000 0.409 101 K N 4.903 125.370 120.400 0.112 0.000 2.345 101 K HA 0.671 4.996 4.320 0.007 0.000 0.255 101 K C -1.676 174.941 176.600 0.028 0.000 0.934 101 K CA -0.560 55.762 56.287 0.058 0.000 0.801 101 K CB 1.412 33.939 32.500 0.046 0.000 1.137 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 5.076 125.638 120.570 -0.014 0.000 2.439 102 I HA 0.319 4.493 4.170 0.007 0.000 0.285 102 I C -0.571 175.508 176.117 -0.063 0.000 1.021 102 I CA -0.596 60.663 61.300 -0.067 0.000 1.091 102 I CB 1.814 39.696 38.000 -0.198 0.000 1.242 102 I HN 0.474 nan 8.210 nan 0.000 0.439 103 M N 5.017 124.589 119.600 -0.046 0.000 2.336 103 M HA 0.345 4.829 4.480 0.007 0.000 0.342 103 M C -0.098 176.197 176.300 -0.008 0.000 1.128 103 M CA -0.504 54.764 55.300 -0.052 0.000 1.016 103 M CB 1.924 34.460 32.600 -0.105 0.000 1.665 103 M HN 0.465 nan 8.290 nan 0.000 0.445 104 E N 3.853 124.052 120.200 -0.002 0.000 2.217 104 E HA 0.241 4.595 4.350 0.007 0.000 0.279 104 E C -0.390 176.258 176.600 0.080 0.000 1.068 104 E CA 0.053 56.483 56.400 0.051 0.000 0.882 104 E CB 0.590 30.314 29.700 0.040 0.000 1.039 104 E HN 0.563 nan 8.360 nan 0.000 0.418 105 R N 1.278 121.868 120.500 0.151 0.000 3.749 105 R HA -0.250 4.094 4.340 0.007 0.000 0.527 105 R C -0.749 175.638 176.300 0.144 0.000 0.241 105 R CA 1.347 57.575 56.100 0.213 0.000 1.639 105 R CB -1.124 29.323 30.300 0.246 0.000 1.007 105 R HN 0.854 nan 8.270 nan 0.000 0.563 106 S N -1.984 113.809 115.700 0.156 0.000 2.683 106 S HA 0.346 4.820 4.470 0.007 0.000 0.269 106 S C 0.428 175.049 174.600 0.036 0.000 1.165 106 S CA -0.459 57.812 58.200 0.117 0.000 0.840 106 S CB 0.749 64.147 63.200 0.330 0.000 1.169 106 S HN 0.671 nan 8.310 nan 0.000 0.490 107 I N 0.324 120.893 120.570 -0.001 0.000 2.361 107 I HA -0.046 4.129 4.170 0.007 0.000 0.251 107 I C 1.657 177.475 176.117 -0.498 0.000 1.133 107 I CA 1.463 62.580 61.300 -0.307 0.000 1.413 107 I CB -0.240 37.501 38.000 -0.432 0.000 1.073 107 I HN 0.663 nan 8.210 nan 0.000 0.424 108 F N 0.470 120.275 119.950 -0.240 0.000 2.234 108 F HA -0.171 4.362 4.527 0.011 0.000 0.299 108 F C 2.772 178.070 175.800 -0.836 0.000 1.087 108 F CA 1.023 58.664 58.000 -0.598 0.000 1.340 108 F CB -0.725 38.105 39.000 -0.285 0.000 1.031 108 F HN 0.155 nan 8.300 nan 0.000 0.500 109 S N 0.335 115.853 115.700 -0.303 0.000 2.414 109 S HA 0.042 4.516 4.470 0.007 0.000 0.227 109 S C 2.194 176.737 174.600 -0.094 0.000 1.022 109 S CA 0.425 58.467 58.200 -0.265 0.000 0.958 109 S CB -0.735 62.601 63.200 0.226 0.000 0.797 109 S HN 0.254 nan 8.310 nan 0.000 0.493 110 A N 2.688 125.450 122.820 -0.096 0.000 1.883 110 A HA -0.104 4.221 4.320 0.007 0.000 0.217 110 A C 2.335 179.800 177.584 -0.199 0.000 1.186 110 A CA 1.668 53.660 52.037 -0.075 0.000 0.624 110 A CB -0.719 18.196 19.000 -0.143 0.000 0.822 110 A HN 0.539 nan 8.150 nan 0.000 0.444 111 R N -1.900 118.242 120.500 -0.597 0.000 2.062 111 R HA -0.083 4.261 4.340 0.007 0.000 0.229 111 R C 1.918 177.857 176.300 -0.602 0.000 1.128 111 R CA 1.689 57.231 56.100 -0.930 0.000 0.960 111 R CB -0.310 28.936 30.300 -1.758 0.000 0.855 111 R HN 0.672 nan 8.270 nan 0.000 0.432 112 Y N -1.224 118.796 120.300 -0.466 0.000 2.448 112 Y HA -0.068 4.488 4.550 0.009 0.000 0.289 112 Y C 2.317 178.014 175.900 -0.338 0.000 1.114 112 Y CA 0.101 57.936 58.100 -0.442 0.000 1.235 112 Y CB 0.317 38.322 38.460 -0.758 0.000 1.045 112 Y HN 0.165 nan 8.280 nan 0.000 0.554 113 C N -1.563 117.601 119.300 -0.227 0.000 2.519 113 C HA 0.094 4.558 4.460 0.007 0.000 0.297 113 C C 2.271 177.098 174.990 -0.271 0.000 1.414 113 C CA -0.095 58.732 59.018 -0.317 0.000 1.893 113 C CB -1.088 26.304 27.740 -0.580 0.000 2.134 113 C HN 0.367 nan 8.230 nan 0.000 0.580 114 F N 1.458 121.385 119.950 -0.039 0.000 2.118 114 F HA -0.059 4.475 4.527 0.011 0.000 0.293 114 F C 2.475 178.314 175.800 0.065 0.000 1.102 114 F CA 1.327 59.354 58.000 0.044 0.000 1.247 114 F CB -1.089 37.945 39.000 0.057 0.000 1.017 114 F HN -0.075 nan 8.300 nan 0.000 0.475 115 V N 0.164 120.203 119.914 0.208 0.000 2.287 115 V HA -0.305 3.819 4.120 0.007 0.000 0.248 115 V C 2.418 178.627 176.094 0.191 0.000 1.053 115 V CA 2.260 64.685 62.300 0.208 0.000 1.027 115 V CB -0.582 31.378 31.823 0.228 0.000 0.646 115 V HN 0.253 nan 8.190 nan 0.000 0.447 116 E N 0.866 121.141 120.200 0.124 0.000 2.085 116 E HA -0.250 4.105 4.350 0.007 0.000 0.194 116 E C 2.077 178.692 176.600 0.025 0.000 0.994 116 E CA 2.005 58.448 56.400 0.071 0.000 0.801 116 E CB -0.644 29.084 29.700 0.046 0.000 0.743 116 E HN 0.657 nan 8.360 nan 0.000 0.453 117 N N -0.729 117.991 118.700 0.033 0.000 2.142 117 N HA -0.148 4.596 4.740 0.007 0.000 0.186 117 N C 1.889 177.460 175.510 0.102 0.000 1.023 117 N CA 1.503 54.583 53.050 0.050 0.000 0.852 117 N CB -0.115 38.390 38.487 0.029 0.000 0.998 117 N HN 0.262 nan 8.380 nan 0.000 0.424 118 M N 0.477 120.164 119.600 0.145 0.000 2.279 118 M HA -0.112 4.373 4.480 0.007 0.000 0.264 118 M C 2.342 178.695 176.300 0.088 0.000 1.062 118 M CA 0.921 56.311 55.300 0.150 0.000 1.099 118 M CB -0.150 32.562 32.600 0.187 0.000 1.394 118 M HN 0.156 nan 8.290 nan 0.000 0.426 119 R N 0.642 121.165 120.500 0.038 0.000 2.070 119 R HA -0.152 4.192 4.340 0.007 0.000 0.233 119 R C 2.182 178.445 176.300 -0.062 0.000 1.137 119 R CA 1.730 57.784 56.100 -0.077 0.000 0.945 119 R CB -0.086 30.006 30.300 -0.346 0.000 0.845 119 R HN 0.283 nan 8.270 nan 0.000 0.430 120 R N 0.624 121.099 120.500 -0.041 0.000 2.082 120 R HA -0.149 4.195 4.340 0.007 0.000 0.234 120 R C 1.717 178.027 176.300 0.017 0.000 1.136 120 R CA 2.069 58.158 56.100 -0.017 0.000 0.935 120 R CB -0.608 29.692 30.300 0.001 0.000 0.842 120 R HN 0.595 nan 8.270 nan 0.000 0.430 121 N N 0.200 118.931 118.700 0.052 0.000 2.466 121 N HA -0.008 4.736 4.740 0.007 0.000 0.211 121 N C 0.340 175.881 175.510 0.052 0.000 1.256 121 N CA 0.376 53.463 53.050 0.063 0.000 0.840 121 N CB 0.324 38.870 38.487 0.099 0.000 1.079 121 N HN 0.273 nan 8.380 nan 0.000 0.466 122 G N 0.321 109.141 108.800 0.034 0.000 2.361 122 G HA2 -0.351 3.613 3.960 0.007 0.000 0.294 122 G HA3 -0.351 3.613 3.960 0.007 0.000 0.294 122 G C 0.772 175.698 174.900 0.045 0.000 1.004 122 G CA 0.718 45.836 45.100 0.030 0.000 0.870 122 G HN 0.474 nan 8.290 nan 0.000 0.510 123 S N -0.983 114.754 115.700 0.062 0.000 2.371 123 S HA 0.139 4.613 4.470 0.007 0.000 0.224 123 S C 1.188 175.831 174.600 0.071 0.000 1.029 123 S CA 0.605 58.847 58.200 0.070 0.000 0.978 123 S CB 0.100 63.354 63.200 0.090 0.000 0.833 123 S HN 0.479 nan 8.310 nan 0.000 0.466 124 L N 2.260 123.532 121.223 0.083 0.000 2.265 124 L HA 0.362 4.707 4.340 0.007 0.000 0.289 124 L C 0.255 177.172 176.870 0.079 0.000 1.033 124 L CA -0.415 54.481 54.840 0.094 0.000 0.814 124 L CB 1.133 43.284 42.059 0.153 0.000 1.203 124 L HN 0.113 nan 8.230 nan 0.000 0.423 125 E N 1.037 121.275 120.200 0.063 0.000 2.416 125 E HA -0.056 4.299 4.350 0.007 0.000 0.254 125 E C 0.479 177.131 176.600 0.087 0.000 1.241 125 E CA -0.313 56.119 56.400 0.053 0.000 0.969 125 E CB 0.639 30.360 29.700 0.034 0.000 0.999 125 E HN 0.417 nan 8.360 nan 0.000 0.481 126 Q N 0.734 120.577 119.800 0.072 0.000 2.112 126 Q HA -0.151 4.193 4.340 0.007 0.000 0.206 126 Q C 1.856 177.938 176.000 0.136 0.000 0.987 126 Q CA 2.233 58.102 55.803 0.110 0.000 0.858 126 Q CB -0.783 27.998 28.738 0.071 0.000 0.905 126 Q HN 0.741 nan 8.270 nan 0.000 0.420 127 G N -0.410 108.438 108.800 0.080 0.000 2.421 127 G HA2 -0.263 3.701 3.960 0.007 0.000 0.216 127 G HA3 -0.263 3.701 3.960 0.007 0.000 0.216 127 G C 1.390 176.324 174.900 0.056 0.000 1.171 127 G CA 1.049 46.182 45.100 0.055 0.000 0.775 127 G HN 0.368 nan 8.290 nan 0.000 0.543 128 M N -0.950 118.689 119.600 0.065 0.000 2.099 128 M HA 0.022 4.507 4.480 0.007 0.000 0.262 128 M C 2.336 178.688 176.300 0.086 0.000 1.067 128 M CA 1.377 56.711 55.300 0.056 0.000 1.124 128 M CB -0.458 32.171 32.600 0.049 0.000 1.353 128 M HN 0.329 nan 8.290 nan 0.000 0.410 129 Y N 1.578 121.897 120.300 0.031 0.000 2.114 129 Y HA -0.312 4.242 4.550 0.007 0.000 0.282 129 Y C 2.028 177.963 175.900 0.058 0.000 1.165 129 Y CA 1.868 59.998 58.100 0.051 0.000 1.148 129 Y CB -0.462 38.029 38.460 0.052 0.000 0.972 129 Y HN 0.280 nan 8.280 nan 0.000 0.504 130 N N -0.620 118.056 118.700 -0.040 0.000 2.244 130 N HA -0.127 4.617 4.740 0.007 0.000 0.183 130 N C 1.726 177.167 175.510 -0.115 0.000 1.016 130 N CA 1.731 54.708 53.050 -0.121 0.000 0.866 130 N CB -0.676 37.824 38.487 0.022 0.000 0.980 130 N HN 0.424 nan 8.380 nan 0.000 0.430 131 T N 2.137 116.660 114.554 -0.051 0.000 2.674 131 T HA -0.007 4.347 4.350 0.007 0.000 0.265 131 T C 2.186 176.902 174.700 0.026 0.000 1.039 131 T CA 0.731 62.832 62.100 0.001 0.000 1.150 131 T CB -0.387 68.504 68.868 0.038 0.000 0.864 131 T HN 0.123 nan 8.240 nan 0.000 0.427 132 L N 0.832 122.014 121.223 -0.068 0.000 2.081 132 L HA -0.132 4.212 4.340 0.007 0.000 0.212 132 L C 2.915 179.671 176.870 -0.190 0.000 1.080 132 L CA 1.257 55.982 54.840 -0.192 0.000 0.754 132 L CB -0.578 41.362 42.059 -0.199 0.000 0.893 132 L HN 0.172 nan 8.230 nan 0.000 0.433 133 E N -0.194 119.897 120.200 -0.183 0.000 2.107 133 E HA -0.152 4.203 4.350 0.007 0.000 0.191 133 E C 2.201 178.798 176.600 -0.004 0.000 0.982 133 E CA 0.724 57.073 56.400 -0.086 0.000 0.809 133 E CB 0.008 29.505 29.700 -0.337 0.000 0.756 133 E HN 0.425 nan 8.360 nan 0.000 0.459 134 E N -0.137 120.032 120.200 -0.053 0.000 2.077 134 E HA -0.182 4.173 4.350 0.007 0.000 0.193 134 E C 1.961 178.537 176.600 -0.039 0.000 0.989 134 E CA 0.681 57.044 56.400 -0.062 0.000 0.800 134 E CB -0.495 29.125 29.700 -0.134 0.000 0.746 134 E HN 0.381 nan 8.360 nan 0.000 0.452 135 W N 0.353 121.581 121.300 -0.120 0.000 2.335 135 W HA -0.198 4.471 4.660 0.015 0.000 0.311 135 W C 2.275 178.741 176.519 -0.089 0.000 1.213 135 W CA 1.150 58.423 57.345 -0.120 0.000 1.274 135 W CB -0.700 28.600 29.460 -0.267 0.000 1.148 135 W HN 0.177 nan 8.180 nan 0.000 0.498 136 Y N 0.239 120.643 120.300 0.173 0.000 2.128 136 Y HA -0.282 4.273 4.550 0.008 0.000 0.284 136 Y C 2.376 178.308 175.900 0.054 0.000 1.154 136 Y CA 1.554 59.685 58.100 0.051 0.000 1.149 136 Y CB -0.543 37.879 38.460 -0.063 0.000 0.976 136 Y HN -0.146 nan 8.280 nan 0.000 0.505 137 K N -0.655 119.863 120.400 0.197 0.000 2.097 137 K HA -0.211 4.113 4.320 0.007 0.000 0.206 137 K C 1.890 178.562 176.600 0.120 0.000 1.049 137 K CA 1.680 58.042 56.287 0.126 0.000 0.933 137 K CB -0.434 32.118 32.500 0.085 0.000 0.717 137 K HN 0.220 nan 8.250 nan 0.000 0.442 138 F N 1.775 121.713 119.950 -0.021 0.000 2.146 138 F HA -0.117 4.412 4.527 0.005 0.000 0.298 138 F C 1.822 177.632 175.800 0.016 0.000 1.096 138 F CA 1.133 59.097 58.000 -0.061 0.000 1.275 138 F CB -0.173 38.698 39.000 -0.214 0.000 1.008 138 F HN -0.121 nan 8.300 nan 0.000 0.480 139 I N 0.833 121.413 120.570 0.016 0.000 2.226 139 I HA -0.297 3.878 4.170 0.007 0.000 0.245 139 I C 2.519 178.568 176.117 -0.113 0.000 1.100 139 I CA 1.895 63.165 61.300 -0.051 0.000 1.374 139 I CB -0.683 37.391 38.000 0.122 0.000 1.057 139 I HN 0.328 nan 8.210 nan 0.000 0.413 140 E N 1.269 121.444 120.200 -0.041 0.000 2.274 140 E HA -0.222 4.133 4.350 0.007 0.000 0.194 140 E C 1.676 178.238 176.600 -0.063 0.000 0.996 140 E CA 1.006 57.392 56.400 -0.024 0.000 0.840 140 E CB -0.190 29.534 29.700 0.041 0.000 0.772 140 E HN 0.556 nan 8.360 nan 0.000 0.491 141 E N 0.776 120.893 120.200 -0.138 0.000 2.107 141 E HA -0.110 4.245 4.350 0.007 0.000 0.191 141 E C 2.089 178.559 176.600 -0.217 0.000 0.982 141 E CA 1.540 57.843 56.400 -0.161 0.000 0.809 141 E CB 0.168 29.760 29.700 -0.180 0.000 0.756 141 E HN 0.443 nan 8.360 nan 0.000 0.459 142 S N -0.222 115.260 115.700 -0.364 0.000 2.502 142 S HA 0.162 4.637 4.470 0.007 0.000 0.228 142 S C 0.895 175.443 174.600 -0.086 0.000 1.061 142 S CA -0.218 57.792 58.200 -0.316 0.000 0.935 142 S CB 0.314 63.111 63.200 -0.671 0.000 0.809 142 S HN -0.029 nan 8.310 nan 0.000 0.510 143 I N 2.121 122.660 120.570 -0.052 0.000 2.441 143 I HA 0.368 4.542 4.170 0.007 0.000 0.295 143 I C -0.523 175.633 176.117 0.065 0.000 0.994 143 I CA -0.897 60.449 61.300 0.076 0.000 1.144 143 I CB 1.586 39.636 38.000 0.084 0.000 1.314 143 I HN 0.203 nan 8.210 nan 0.000 0.445 144 H N 5.708 124.775 119.070 -0.007 0.000 2.723 144 H HA 0.405 4.965 4.556 0.007 0.000 0.294 144 H C -1.161 174.133 175.328 -0.056 0.000 1.079 144 H CA -0.269 55.757 56.048 -0.036 0.000 1.411 144 H CB 0.850 30.582 29.762 -0.050 0.000 1.439 144 H HN 0.229 nan 8.280 nan 0.000 0.474 145 V N 6.485 126.084 119.914 -0.525 0.000 2.257 145 V HA 0.093 4.217 4.120 0.007 0.000 0.269 145 V C 0.059 175.855 176.094 -0.496 0.000 1.040 145 V CA -0.867 61.131 62.300 -0.503 0.000 0.813 145 V CB 0.451 31.955 31.823 -0.531 0.000 1.065 145 V HN 0.769 nan 8.190 nan 0.000 0.457 146 Q N 3.689 123.208 119.800 -0.468 0.000 2.262 146 Q HA 0.489 4.833 4.340 0.007 0.000 0.272 146 Q C -0.112 175.856 176.000 -0.054 0.000 1.076 146 Q CA 0.436 56.102 55.803 -0.228 0.000 0.905 146 Q CB 0.875 29.596 28.738 -0.028 0.000 1.182 146 Q HN 0.876 nan 8.270 nan 0.000 0.390 147 A N 4.987 127.782 122.820 -0.042 0.000 2.569 147 A HA 0.340 4.664 4.320 0.007 0.000 0.282 147 A C -0.558 176.955 177.584 -0.118 0.000 1.165 147 A CA -0.705 51.328 52.037 -0.008 0.000 0.747 147 A CB 0.891 19.980 19.000 0.148 0.000 1.215 147 A HN 0.881 nan 8.150 nan 0.000 0.431 148 D N 0.907 121.138 120.400 -0.282 0.000 2.259 148 D HA 0.128 4.772 4.640 0.007 0.000 0.216 148 D C -0.046 176.098 176.300 -0.259 0.000 0.961 148 D CA 0.978 54.727 54.000 -0.418 0.000 0.878 148 D CB 0.526 40.636 40.800 -1.149 0.000 1.009 148 D HN 0.422 nan 8.370 nan 0.000 0.490 149 L N 0.855 121.943 121.223 -0.225 0.000 2.464 149 L HA 0.401 4.745 4.340 0.007 0.000 0.266 149 L C -1.534 175.325 176.870 -0.019 0.000 0.965 149 L CA -0.519 54.288 54.840 -0.054 0.000 0.833 149 L CB 2.297 44.396 42.059 0.066 0.000 1.296 149 L HN -0.222 nan 8.230 nan 0.000 0.405 150 I N 5.609 126.168 120.570 -0.019 0.000 2.353 150 I HA 0.378 4.552 4.170 0.007 0.000 0.293 150 I C -0.360 175.761 176.117 0.006 0.000 0.992 150 I CA -0.234 61.059 61.300 -0.012 0.000 1.268 150 I CB 1.345 39.283 38.000 -0.103 0.000 1.387 150 I HN 0.479 nan 8.210 nan 0.000 0.478 151 I N 6.908 127.501 120.570 0.039 0.000 2.306 151 I HA 0.126 4.301 4.170 0.007 0.000 0.288 151 I C -0.808 175.348 176.117 0.065 0.000 1.036 151 I CA -0.635 60.690 61.300 0.042 0.000 1.221 151 I CB 0.609 38.639 38.000 0.050 0.000 1.385 151 I HN 0.448 nan 8.210 nan 0.000 0.472 152 Y N 7.891 128.121 120.300 -0.115 0.000 2.452 152 Y HA 0.316 4.871 4.550 0.007 0.000 0.348 152 Y C -0.198 175.628 175.900 -0.124 0.000 0.985 152 Y CA -1.248 56.776 58.100 -0.127 0.000 1.214 152 Y CB 0.600 38.959 38.460 -0.169 0.000 1.136 152 Y HN 0.367 nan 8.280 nan 0.000 0.523 153 L N 8.238 129.489 121.223 0.047 0.000 2.395 153 L HA 0.259 4.603 4.340 0.007 0.000 0.268 153 L C 0.735 177.433 176.870 -0.287 0.000 1.223 153 L CA -0.088 54.659 54.840 -0.155 0.000 1.093 153 L CB -0.296 41.707 42.059 -0.093 0.000 1.349 153 L HN 0.518 nan 8.230 nan 0.000 0.427 154 R N 1.996 122.101 120.500 -0.658 0.000 2.590 154 R HA 0.252 4.596 4.340 0.007 0.000 0.274 154 R C 0.130 176.283 176.300 -0.245 0.000 1.061 154 R CA 0.341 56.013 56.100 -0.714 0.000 1.081 154 R CB 0.755 30.586 30.300 -0.782 0.000 0.984 154 R HN 0.629 nan 8.270 nan 0.000 0.448 155 T N -0.480 114.024 114.554 -0.083 0.000 2.792 155 T HA 0.370 4.725 4.350 0.007 0.000 0.303 155 T C -0.776 173.893 174.700 -0.051 0.000 1.310 155 T CA -0.977 61.100 62.100 -0.038 0.000 1.007 155 T CB 1.403 70.261 68.868 -0.017 0.000 1.335 155 T HN 0.512 nan 8.240 nan 0.000 0.504 156 S N 0.973 116.607 115.700 -0.111 0.000 2.537 156 S HA 0.452 4.926 4.470 0.007 0.000 0.275 156 S C -1.979 172.521 174.600 -0.166 0.000 1.272 156 S CA -1.191 56.877 58.200 -0.220 0.000 1.050 156 S CB 0.876 63.997 63.200 -0.133 0.000 0.961 156 S HN 0.544 nan 8.310 nan 0.000 0.496 157 P HA -0.205 nan 4.420 nan 0.000 0.217 157 P C 1.218 178.525 177.300 0.012 0.000 1.162 157 P CA 1.472 64.528 63.100 -0.074 0.000 0.901 157 P CB 0.017 31.667 31.700 -0.084 0.000 0.793 158 E N -0.728 119.455 120.200 -0.027 0.000 2.095 158 E HA -0.203 4.151 4.350 0.007 0.000 0.212 158 E C 2.003 178.640 176.600 0.060 0.000 1.044 158 E CA 1.595 57.992 56.400 -0.006 0.000 0.857 158 E CB -1.598 28.080 29.700 -0.037 0.000 0.764 158 E HN 0.039 nan 8.360 nan 0.000 0.462 159 V N 0.855 120.787 119.914 0.029 0.000 2.261 159 V HA -0.313 3.812 4.120 0.007 0.000 0.246 159 V C 2.230 178.367 176.094 0.073 0.000 1.047 159 V CA 1.977 64.302 62.300 0.042 0.000 1.015 159 V CB -1.164 30.665 31.823 0.011 0.000 0.642 159 V HN 0.414 nan 8.190 nan 0.000 0.446 160 A N -0.519 122.341 122.820 0.068 0.000 1.869 160 A HA -0.365 3.960 4.320 0.007 0.000 0.218 160 A C 2.167 179.820 177.584 0.114 0.000 1.203 160 A CA 2.556 54.643 52.037 0.082 0.000 0.638 160 A CB -1.191 17.858 19.000 0.081 0.000 0.831 160 A HN 0.666 nan 8.150 nan 0.000 0.450 161 Y N 0.651 120.970 120.300 0.031 0.000 2.133 161 Y HA -0.332 4.223 4.550 0.008 0.000 0.279 161 Y C 2.489 178.408 175.900 0.032 0.000 1.209 161 Y CA 2.527 60.650 58.100 0.039 0.000 1.152 161 Y CB -0.036 38.444 38.460 0.032 0.000 0.961 161 Y HN 0.421 nan 8.280 nan 0.000 0.512 162 E N 0.046 120.377 120.200 0.218 0.000 2.015 162 E HA -0.203 4.151 4.350 0.007 0.000 0.191 162 E C 2.308 178.924 176.600 0.026 0.000 0.991 162 E CA 1.222 57.701 56.400 0.133 0.000 0.802 162 E CB -0.377 29.398 29.700 0.123 0.000 0.759 162 E HN 0.538 nan 8.360 nan 0.000 0.447 163 R N 0.358 120.876 120.500 0.030 0.000 2.153 163 R HA -0.185 4.160 4.340 0.007 0.000 0.252 163 R C 2.453 178.743 176.300 -0.017 0.000 1.158 163 R CA 1.244 57.352 56.100 0.014 0.000 0.975 163 R CB -0.551 29.765 30.300 0.027 0.000 0.871 163 R HN 0.254 nan 8.270 nan 0.000 0.450 164 I N 0.072 120.607 120.570 -0.058 0.000 2.233 164 I HA -0.227 3.947 4.170 0.007 0.000 0.243 164 I C 3.090 179.121 176.117 -0.143 0.000 1.093 164 I CA 1.511 62.747 61.300 -0.107 0.000 1.380 164 I CB -0.450 37.459 38.000 -0.153 0.000 1.067 164 I HN 0.182 nan 8.210 nan 0.000 0.413 165 R N 0.367 120.747 120.500 -0.200 0.000 2.249 165 R HA -0.172 4.173 4.340 0.007 0.000 0.230 165 R C 1.887 178.159 176.300 -0.047 0.000 1.121 165 R CA 1.316 57.339 56.100 -0.128 0.000 0.997 165 R CB -1.232 29.031 30.300 -0.061 0.000 0.867 165 R HN 0.415 nan 8.270 nan 0.000 0.465 166 Q N -0.287 119.494 119.800 -0.032 0.000 2.212 166 Q HA 0.099 4.443 4.340 0.007 0.000 0.199 166 Q C 0.519 176.511 176.000 -0.014 0.000 0.950 166 Q CA 0.860 56.657 55.803 -0.011 0.000 0.863 166 Q CB 0.266 29.005 28.738 0.002 0.000 0.944 166 Q HN 0.646 nan 8.270 nan 0.000 0.465 175 V N 0.201 120.059 119.914 -0.093 0.000 2.667 175 V HA 0.871 4.996 4.120 0.007 0.000 0.308 175 V C -2.224 173.954 176.094 0.140 0.000 1.048 175 V CA -1.869 60.430 62.300 -0.002 0.000 0.928 175 V CB 1.176 33.079 31.823 0.134 0.000 1.004 175 V HN 0.764 nan 8.190 nan 0.000 0.444 176 P HA 0.110 nan 4.420 nan 0.000 0.267 176 P C 0.691 178.215 177.300 0.373 0.000 1.201 176 P CA -0.210 63.052 63.100 0.270 0.000 0.775 176 P CB 0.666 32.475 31.700 0.183 0.000 0.854 177 L N 2.772 124.196 121.223 0.334 0.000 2.083 177 L HA -0.155 4.189 4.340 0.007 0.000 0.209 177 L C 2.226 179.198 176.870 0.169 0.000 1.083 177 L CA 1.880 56.857 54.840 0.228 0.000 0.752 177 L CB -0.576 41.423 42.059 -0.100 0.000 0.899 177 L HN 0.306 nan 8.230 nan 0.000 0.433 178 K N -1.634 118.856 120.400 0.150 0.000 2.103 178 K HA -0.288 4.036 4.320 0.007 0.000 0.207 178 K C 2.225 178.943 176.600 0.196 0.000 1.048 178 K CA 1.892 58.262 56.287 0.137 0.000 0.930 178 K CB -0.438 32.131 32.500 0.116 0.000 0.716 178 K HN 0.432 nan 8.250 nan 0.000 0.444 179 Y N 1.321 121.689 120.300 0.113 0.000 2.145 179 Y HA -0.183 4.371 4.550 0.006 0.000 0.286 179 Y C 1.618 177.598 175.900 0.135 0.000 1.145 179 Y CA 1.577 59.752 58.100 0.126 0.000 1.148 179 Y CB -0.284 38.266 38.460 0.150 0.000 0.981 179 Y HN 0.005 nan 8.280 nan 0.000 0.507 180 L N -0.051 121.238 121.223 0.109 0.000 2.201 180 L HA -0.234 4.110 4.340 0.007 0.000 0.212 180 L C 2.498 179.395 176.870 0.046 0.000 1.105 180 L CA 1.381 56.233 54.840 0.021 0.000 0.775 180 L CB -0.572 41.576 42.059 0.149 0.000 0.913 180 L HN 0.285 nan 8.230 nan 0.000 0.440 181 Q N -0.119 119.728 119.800 0.078 0.000 2.079 181 Q HA -0.214 4.131 4.340 0.007 0.000 0.200 181 Q C 2.109 178.177 176.000 0.114 0.000 0.974 181 Q CA 1.505 57.365 55.803 0.095 0.000 0.840 181 Q CB -0.035 28.747 28.738 0.073 0.000 0.898 181 Q HN 0.553 nan 8.270 nan 0.000 0.430 182 E N 0.609 120.843 120.200 0.057 0.000 2.072 182 E HA -0.146 4.208 4.350 0.007 0.000 0.191 182 E C 2.008 178.595 176.600 -0.022 0.000 0.985 182 E CA 0.752 57.169 56.400 0.029 0.000 0.801 182 E CB -0.014 29.707 29.700 0.036 0.000 0.750 182 E HN 0.263 nan 8.360 nan 0.000 0.452 183 L N 0.197 121.351 121.223 -0.116 0.000 2.083 183 L HA -0.210 4.134 4.340 0.007 0.000 0.209 183 L C 2.581 179.520 176.870 0.115 0.000 1.083 183 L CA 1.340 56.104 54.840 -0.126 0.000 0.752 183 L CB -0.387 41.495 42.059 -0.295 0.000 0.899 183 L HN 0.251 nan 8.230 nan 0.000 0.433 184 H N 0.166 119.262 119.070 0.043 0.000 2.321 184 H HA -0.175 4.385 4.556 0.007 0.000 0.300 184 H C 2.156 177.565 175.328 0.134 0.000 1.087 184 H CA 1.792 57.900 56.048 0.101 0.000 1.319 184 H CB 0.223 30.024 29.762 0.066 0.000 1.379 184 H HN 0.148 nan 8.280 nan 0.000 0.501 185 E N 0.498 120.744 120.200 0.077 0.000 2.110 185 E HA -0.136 4.218 4.350 0.007 0.000 0.193 185 E C 2.592 179.197 176.600 0.007 0.000 0.988 185 E CA 0.957 57.378 56.400 0.035 0.000 0.804 185 E CB -0.379 29.372 29.700 0.086 0.000 0.745 185 E HN 0.535 nan 8.360 nan 0.000 0.458 186 L N -0.221 121.008 121.223 0.010 0.000 2.056 186 L HA -0.157 4.187 4.340 0.007 0.000 0.207 186 L C 2.424 179.301 176.870 0.012 0.000 1.078 186 L CA 1.141 55.976 54.840 -0.008 0.000 0.749 186 L CB -0.438 41.578 42.059 -0.071 0.000 0.901 186 L HN 0.160 nan 8.230 nan 0.000 0.433 187 H N -0.473 118.579 119.070 -0.030 0.000 2.387 187 H HA -0.158 4.402 4.556 0.007 0.000 0.299 187 H C 2.291 177.473 175.328 -0.244 0.000 1.099 187 H CA 1.457 57.462 56.048 -0.072 0.000 1.315 187 H CB 0.196 29.873 29.762 -0.141 0.000 1.380 187 H HN 0.232 nan 8.280 nan 0.000 0.513 188 E N 0.430 120.572 120.200 -0.096 0.000 2.028 188 E HA -0.149 4.206 4.350 0.007 0.000 0.191 188 E C 1.810 178.333 176.600 -0.129 0.000 0.988 188 E CA 1.073 57.385 56.400 -0.146 0.000 0.799 188 E CB -0.178 29.432 29.700 -0.151 0.000 0.755 188 E HN 0.545 nan 8.360 nan 0.000 0.447 189 D N 0.104 120.537 120.400 0.054 0.000 2.116 189 D HA -0.182 4.463 4.640 0.007 0.000 0.193 189 D C 1.648 177.981 176.300 0.054 0.000 0.998 189 D CA 0.948 55.036 54.000 0.146 0.000 0.836 189 D CB -0.530 40.330 40.800 0.100 0.000 0.951 189 D HN 0.269 nan 8.370 nan 0.000 0.449 190 W N 1.182 122.368 121.300 -0.190 0.000 2.381 190 W HA -0.044 4.620 4.660 0.008 0.000 0.301 190 W C 1.758 178.125 176.519 -0.254 0.000 1.205 190 W CA 1.114 58.299 57.345 -0.266 0.000 1.285 190 W CB -0.546 28.741 29.460 -0.288 0.000 1.133 190 W HN -0.045 nan 8.180 nan 0.000 0.521 191 L N -0.244 120.678 121.223 -0.502 0.000 2.470 191 L HA -0.004 4.340 4.340 0.007 0.000 0.219 191 L C 2.115 178.753 176.870 -0.387 0.000 1.071 191 L CA -0.041 54.377 54.840 -0.703 0.000 0.850 191 L CB -0.259 41.187 42.059 -1.022 0.000 1.040 191 L HN -0.092 nan 8.230 nan 0.000 0.475 192 I N -1.466 118.883 120.570 -0.368 0.000 2.685 192 I HA 0.048 4.222 4.170 0.007 0.000 0.251 192 I C 1.453 177.359 176.117 -0.350 0.000 1.102 192 I CA 0.658 61.726 61.300 -0.387 0.000 1.442 192 I CB -0.854 36.808 38.000 -0.564 0.000 1.194 192 I HN 0.129 nan 8.210 nan 0.000 0.448 198 Q N 2.108 121.876 119.800 -0.052 0.000 2.401 198 Q HA 0.588 4.933 4.340 0.007 0.000 0.260 198 Q C -0.688 175.257 176.000 -0.093 0.000 1.034 198 Q CA -0.328 55.436 55.803 -0.065 0.000 0.737 198 Q CB 0.973 29.777 28.738 0.111 0.000 1.227 198 Q HN 0.190 nan 8.270 nan 0.000 0.488 199 S N 2.610 118.256 115.700 -0.091 0.000 2.437 199 S HA 0.883 5.357 4.470 0.007 0.000 0.305 199 S C -0.396 174.158 174.600 -0.076 0.000 1.109 199 S CA -0.052 58.101 58.200 -0.078 0.000 1.099 199 S CB 0.530 63.699 63.200 -0.052 0.000 1.004 199 S HN 1.178 nan 8.310 nan 0.000 0.475 200 C N 2.540 121.797 119.300 -0.072 0.000 2.858 200 C HA 0.355 4.820 4.460 0.007 0.000 0.379 200 C C -1.176 173.777 174.990 -0.061 0.000 1.069 200 C CA -1.029 57.953 59.018 -0.060 0.000 1.038 200 C CB -0.197 27.496 27.740 -0.078 0.000 1.416 200 C HN 0.905 nan 8.230 nan 0.000 0.576 201 K N 2.284 122.666 120.400 -0.030 0.000 2.436 201 K HA 0.405 4.730 4.320 0.007 0.000 0.275 201 K C -0.098 176.478 176.600 -0.040 0.000 0.999 201 K CA 0.028 56.301 56.287 -0.023 0.000 0.980 201 K CB 0.991 33.501 32.500 0.017 0.000 0.919 201 K HN 0.781 nan 8.250 nan 0.000 0.484 202 V N 4.924 124.804 119.914 -0.056 0.000 2.313 202 V HA 0.150 4.274 4.120 0.007 0.000 0.278 202 V C -0.137 175.941 176.094 -0.027 0.000 1.017 202 V CA -0.881 61.375 62.300 -0.072 0.000 0.823 202 V CB 1.162 32.903 31.823 -0.136 0.000 1.010 202 V HN 0.513 nan 8.190 nan 0.000 0.443 203 L N 6.886 128.110 121.223 0.001 0.000 2.342 203 L HA 0.372 4.717 4.340 0.007 0.000 0.285 203 L C 0.008 176.881 176.870 0.005 0.000 1.095 203 L CA 0.401 55.249 54.840 0.014 0.000 0.843 203 L CB 0.979 43.063 42.059 0.042 0.000 1.201 203 L HN 0.477 nan 8.230 nan 0.000 0.445 204 V N 6.737 126.641 119.914 -0.017 0.000 2.455 204 V HA 0.214 4.339 4.120 0.007 0.000 0.273 204 V C 0.490 176.521 176.094 -0.105 0.000 1.045 204 V CA -0.306 61.953 62.300 -0.069 0.000 0.976 204 V CB 0.652 32.420 31.823 -0.090 0.000 0.993 204 V HN 0.535 nan 8.190 nan 0.000 0.475 205 L N 3.776 124.905 121.223 -0.157 0.000 2.334 205 L HA 0.547 4.892 4.340 0.007 0.000 0.272 205 L C 0.198 176.955 176.870 -0.189 0.000 1.020 205 L CA -0.543 54.209 54.840 -0.146 0.000 0.812 205 L CB 1.926 43.892 42.059 -0.154 0.000 1.264 205 L HN 0.601 nan 8.230 nan 0.000 0.439 206 D N 1.650 121.975 120.400 -0.125 0.000 2.380 206 D HA 0.262 4.906 4.640 0.007 0.000 0.230 206 D C 0.104 176.350 176.300 -0.089 0.000 1.154 206 D CA -0.181 53.750 54.000 -0.115 0.000 0.859 206 D CB 1.896 42.652 40.800 -0.074 0.000 1.045 206 D HN 0.644 nan 8.370 nan 0.000 0.495 207 A N 4.217 126.975 122.820 -0.104 0.000 2.379 207 A HA 0.105 4.429 4.320 0.007 0.000 0.236 207 A C 0.626 178.191 177.584 -0.030 0.000 1.272 207 A CA -0.267 51.733 52.037 -0.062 0.000 0.886 207 A CB 0.217 19.174 19.000 -0.073 0.000 0.962 207 A HN 0.489 nan 8.150 nan 0.000 0.504 208 D N 0.000 120.379 120.400 -0.034 0.000 6.856 208 D HA 0.000 4.644 4.640 0.007 0.000 0.175 208 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 208 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683