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 1h8o_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIVLTQSHKF MSTSVGDRVS ITcKASQDVG TAVAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHTGVPD RFTGSGSGTD FTLTISNVQS EDLADYFcQQ YSSYPLTFGA DATA SEQUENCE GTKLELKRGX XXXXXXXXXX XXXXXXXXXV QLQEPGGELV RPGASVKLSc DATA SEQUENCE KASGYTFTSY WINWVKQRPG QGLEWIGNIY PSDSYTNYNQ KFKDKATLTV DATA SEQUENCE DKSSSTAYMQ LSSLTSEDSA VYFcARWGYW GQGTLVTVSA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.316 176.300 0.027 0.000 2.045 4 D CA 0.000 54.028 54.000 0.047 0.000 0.868 4 D CB 0.000 40.837 40.800 0.061 0.000 0.688 5 I N 1.135 121.717 120.570 0.021 0.000 2.531 5 I HA 0.280 4.451 4.170 0.001 0.000 0.283 5 I C -0.881 175.241 176.117 0.009 0.000 1.083 5 I CA -0.781 60.522 61.300 0.005 0.000 1.071 5 I CB 1.822 39.809 38.000 -0.023 0.000 1.210 5 I HN 0.052 nan 8.210 nan 0.000 0.450 6 V N 7.000 126.926 119.914 0.020 0.000 2.614 6 V HA 0.323 4.443 4.120 0.001 0.000 0.291 6 V C 0.179 176.284 176.094 0.017 0.000 1.049 6 V CA -0.003 62.313 62.300 0.027 0.000 1.038 6 V CB 1.521 33.364 31.823 0.034 0.000 0.980 6 V HN 0.443 nan 8.190 nan 0.000 0.481 7 L N 4.409 125.641 121.223 0.015 0.000 2.346 7 L HA 0.649 4.989 4.340 0.001 0.000 0.274 7 L C -0.156 176.734 176.870 0.033 0.000 1.007 7 L CA -0.272 54.571 54.840 0.006 0.000 0.818 7 L CB 2.294 44.328 42.059 -0.042 0.000 1.284 7 L HN 0.566 nan 8.230 nan 0.000 0.424 8 T N 1.668 116.249 114.554 0.045 0.000 2.881 8 T HA 0.355 4.706 4.350 0.001 0.000 0.291 8 T C -0.800 173.940 174.700 0.067 0.000 0.990 8 T CA -0.700 61.431 62.100 0.052 0.000 0.976 8 T CB 1.570 70.461 68.868 0.039 0.000 0.970 8 T HN 0.439 nan 8.240 nan 0.000 0.438 9 Q N 1.630 121.479 119.800 0.080 0.000 2.290 9 Q HA 0.345 4.686 4.340 0.001 0.000 0.259 9 Q C 1.193 177.208 176.000 0.024 0.000 0.941 9 Q CA -0.606 55.261 55.803 0.105 0.000 0.912 9 Q CB 1.679 30.523 28.738 0.178 0.000 1.244 9 Q HN 0.853 nan 8.270 nan 0.000 0.441 10 S N 1.889 117.550 115.700 -0.064 0.000 2.353 10 S HA -0.138 4.332 4.470 0.001 0.000 0.222 10 S C 0.616 174.992 174.600 -0.373 0.000 1.035 10 S CA 0.992 59.027 58.200 -0.274 0.000 1.025 10 S CB -0.170 62.743 63.200 -0.477 0.000 0.902 10 S HN 0.613 nan 8.310 nan 0.000 0.440 11 H N 0.601 119.659 119.070 -0.020 0.000 2.481 11 H HA 0.509 5.066 4.556 0.001 0.000 0.333 11 H C 0.327 175.611 175.328 -0.072 0.000 1.066 11 H CA -0.736 55.234 56.048 -0.129 0.000 1.209 11 H CB 1.755 31.392 29.762 -0.209 0.000 1.445 11 H HN 0.108 nan 8.280 nan 0.000 0.488 12 K N 2.078 122.497 120.400 0.033 0.000 2.211 12 K HA 0.000 4.321 4.320 0.001 0.000 0.203 12 K C -0.100 176.663 176.600 0.272 0.000 1.050 12 K CA 0.934 57.322 56.287 0.169 0.000 0.945 12 K CB 0.108 32.767 32.500 0.265 0.000 0.732 12 K HN 0.457 nan 8.250 nan 0.000 0.451 13 F N -2.916 117.129 119.950 0.159 0.000 2.668 13 F HA 0.600 5.127 4.527 0.001 0.000 0.309 13 F C -1.068 174.789 175.800 0.096 0.000 1.117 13 F CA -1.433 56.639 58.000 0.120 0.000 0.951 13 F CB 1.133 40.181 39.000 0.080 0.000 1.323 13 F HN -0.348 nan 8.300 nan 0.000 0.451 14 M N 2.270 122.028 119.600 0.264 0.000 2.470 14 M HA 0.543 5.024 4.480 0.001 0.000 0.285 14 M C -1.049 175.360 176.300 0.182 0.000 1.213 14 M CA -0.773 54.605 55.300 0.130 0.000 0.901 14 M CB 2.946 35.587 32.600 0.069 0.000 1.718 14 M HN 0.885 nan 8.290 nan 0.000 0.469 15 S N 0.531 116.306 115.700 0.125 0.000 2.621 15 S HA 0.924 5.394 4.470 0.001 0.000 0.302 15 S C -0.633 173.996 174.600 0.047 0.000 1.093 15 S CA -0.507 57.749 58.200 0.095 0.000 1.017 15 S CB 2.433 65.687 63.200 0.089 0.000 1.077 15 S HN 0.849 nan 8.310 nan 0.000 0.517 16 T N 0.364 114.939 114.554 0.035 0.000 2.827 16 T HA 0.512 4.862 4.350 0.001 0.000 0.328 16 T C -1.329 173.376 174.700 0.008 0.000 1.598 16 T CA -0.539 61.569 62.100 0.013 0.000 1.043 16 T CB 1.168 70.038 68.868 0.003 0.000 1.447 16 T HN 0.768 nan 8.240 nan 0.000 0.491 17 S N 1.237 116.935 115.700 -0.003 0.000 2.608 17 S HA 0.635 5.105 4.470 0.001 0.000 0.291 17 S C -0.003 174.590 174.600 -0.013 0.000 1.146 17 S CA -0.746 57.451 58.200 -0.005 0.000 1.043 17 S CB 1.370 64.565 63.200 -0.008 0.000 1.037 17 S HN 0.709 nan 8.310 nan 0.000 0.520 18 V N 1.981 121.889 119.914 -0.011 0.000 2.673 18 V HA 0.428 4.549 4.120 0.001 0.000 0.303 18 V C 1.536 177.615 176.094 -0.025 0.000 1.046 18 V CA 1.013 63.303 62.300 -0.017 0.000 1.126 18 V CB -0.289 31.527 31.823 -0.011 0.000 0.934 18 V HN 1.290 nan 8.190 nan 0.000 0.487 19 G N 2.823 111.601 108.800 -0.037 0.000 2.258 19 G HA2 -0.186 3.774 3.960 0.001 0.000 0.233 19 G HA3 -0.186 3.774 3.960 0.001 0.000 0.233 19 G C 0.017 174.887 174.900 -0.050 0.000 1.006 19 G CA 0.107 45.182 45.100 -0.041 0.000 0.620 19 G HN 0.678 nan 8.290 nan 0.000 0.511 20 D N 0.399 120.770 120.400 -0.048 0.000 2.398 20 D HA 0.500 5.141 4.640 0.001 0.000 0.247 20 D C 0.797 177.053 176.300 -0.074 0.000 1.227 20 D CA -0.137 53.832 54.000 -0.052 0.000 0.980 20 D CB 0.677 41.453 40.800 -0.041 0.000 1.106 20 D HN 0.305 nan 8.370 nan 0.000 0.493 21 R N -0.324 120.132 120.500 -0.073 0.000 2.486 21 R HA 0.597 4.938 4.340 0.001 0.000 0.286 21 R C -0.858 175.387 176.300 -0.091 0.000 0.999 21 R CA -0.673 55.370 56.100 -0.095 0.000 0.993 21 R CB 1.335 31.587 30.300 -0.081 0.000 1.084 21 R HN 0.130 nan 8.270 nan 0.000 0.487 22 V N 1.024 120.865 119.914 -0.121 0.000 2.971 22 V HA 0.402 4.522 4.120 0.001 0.000 0.309 22 V C -0.874 175.140 176.094 -0.133 0.000 1.130 22 V CA -0.743 61.492 62.300 -0.108 0.000 0.964 22 V CB 2.516 34.272 31.823 -0.111 0.000 1.029 22 V HN 0.753 nan 8.190 nan 0.000 0.427 23 S N 3.827 119.470 115.700 -0.094 0.000 2.532 23 S HA 0.719 5.190 4.470 0.001 0.000 0.299 23 S C -0.773 173.789 174.600 -0.064 0.000 1.105 23 S CA -0.403 57.737 58.200 -0.101 0.000 1.018 23 S CB 1.332 64.496 63.200 -0.059 0.000 1.021 23 S HN 0.531 nan 8.310 nan 0.000 0.483 24 I N 3.343 123.846 120.570 -0.112 0.000 2.382 24 I HA 0.318 4.488 4.170 0.001 0.000 0.285 24 I C 0.369 176.545 176.117 0.098 0.000 1.007 24 I CA -0.490 60.805 61.300 -0.010 0.000 1.142 24 I CB 1.742 39.700 38.000 -0.070 0.000 1.289 24 I HN 0.586 nan 8.210 nan 0.000 0.453 25 T N 2.256 116.920 114.554 0.183 0.000 2.902 25 T HA 0.498 4.849 4.350 0.001 0.000 0.283 25 T C -0.548 174.364 174.700 0.354 0.000 1.009 25 T CA -0.705 61.552 62.100 0.263 0.000 1.051 25 T CB 1.772 70.725 68.868 0.142 0.000 0.999 25 T HN 0.665 nan 8.240 nan 0.000 0.474 26 c N 3.655 122.512 118.600 0.428 0.000 2.397 26 c HA 0.721 5.291 4.570 0.001 0.000 0.325 26 c C -0.578 173.680 174.090 0.280 0.000 1.201 26 c CA -0.702 55.801 56.329 0.291 0.000 1.377 26 c CB 0.020 42.602 42.510 0.120 0.000 2.038 26 c HN 1.137 nan 8.230 nan 0.000 0.457 27 K N 4.258 124.766 120.400 0.180 0.000 2.274 27 K HA 0.741 5.062 4.320 0.001 0.000 0.262 27 K C -0.011 176.670 176.600 0.134 0.000 0.961 27 K CA -0.152 56.238 56.287 0.172 0.000 0.833 27 K CB 1.677 34.237 32.500 0.100 0.000 1.102 27 K HN 0.902 nan 8.250 nan 0.000 0.436 28 A N 1.387 124.314 122.820 0.178 0.000 2.257 28 A HA 0.258 4.579 4.320 0.001 0.000 0.289 28 A C 0.571 178.201 177.584 0.076 0.000 1.095 28 A CA -0.307 51.794 52.037 0.105 0.000 0.836 28 A CB 0.683 19.764 19.000 0.135 0.000 1.111 28 A HN 0.794 nan 8.150 nan 0.000 0.497 29 S N -0.828 114.900 115.700 0.046 0.000 2.572 29 S HA 0.357 4.827 4.470 0.001 0.000 0.228 29 S C 0.227 174.846 174.600 0.031 0.000 0.963 29 S CA -0.151 58.070 58.200 0.036 0.000 0.939 29 S CB -0.287 62.930 63.200 0.028 0.000 0.804 29 S HN 0.680 nan 8.310 nan 0.000 0.480 30 Q N 0.132 119.955 119.800 0.038 0.000 2.633 30 Q HA 0.257 4.598 4.340 0.001 0.000 0.289 30 Q C -2.164 173.866 176.000 0.049 0.000 0.940 30 Q CA -0.821 55.000 55.803 0.031 0.000 0.785 30 Q CB 1.079 29.826 28.738 0.015 0.000 1.467 30 Q HN 0.267 nan 8.270 nan 0.000 0.401 31 D N 0.502 120.925 120.400 0.038 0.000 2.401 31 D HA 0.175 4.816 4.640 0.001 0.000 0.254 31 D C 0.349 176.681 176.300 0.053 0.000 1.192 31 D CA 0.197 54.228 54.000 0.052 0.000 0.885 31 D CB 0.916 41.732 40.800 0.026 0.000 1.147 31 D HN 0.340 nan 8.370 nan 0.000 0.478 32 V N 1.871 121.849 119.914 0.107 0.000 3.159 32 V HA 0.514 4.635 4.120 0.001 0.000 0.333 32 V C 1.429 177.576 176.094 0.088 0.000 1.424 32 V CA 0.098 62.422 62.300 0.041 0.000 1.125 32 V CB -0.349 31.451 31.823 -0.040 0.000 1.075 32 V HN 0.784 nan 8.190 nan 0.000 0.482 33 G N 2.672 111.556 108.800 0.140 0.000 2.602 33 G HA2 -0.400 3.560 3.960 0.001 0.000 0.310 33 G HA3 -0.400 3.560 3.960 0.001 0.000 0.310 33 G C 0.897 175.964 174.900 0.278 0.000 1.183 33 G CA 1.866 47.055 45.100 0.148 0.000 0.979 33 G HN 1.479 nan 8.290 nan 0.000 0.545 34 T N -2.614 112.107 114.554 0.279 0.000 3.144 34 T HA 0.663 5.013 4.350 0.001 0.000 0.290 34 T C 0.997 175.908 174.700 0.353 0.000 0.966 34 T CA 1.191 63.533 62.100 0.402 0.000 0.907 34 T CB 0.726 69.802 68.868 0.346 0.000 1.152 34 T HN 1.907 nan 8.240 nan 0.000 0.532 35 A N 1.703 124.563 122.820 0.066 0.000 3.048 35 A HA 0.621 4.942 4.320 0.001 0.000 0.264 35 A C -0.034 176.909 177.584 -1.069 0.000 1.796 35 A CA -0.239 51.355 52.037 -0.738 0.000 1.445 35 A CB -0.806 17.675 19.000 -0.865 0.000 1.074 35 A HN 0.425 nan 8.150 nan 0.000 0.621 36 V N 0.409 120.014 119.914 -0.515 0.000 2.789 36 V HA 0.783 4.903 4.120 0.001 0.000 0.311 36 V C 0.147 176.242 176.094 0.003 0.000 1.073 36 V CA -0.212 61.841 62.300 -0.412 0.000 0.921 36 V CB 1.941 33.245 31.823 -0.866 0.000 1.009 36 V HN 0.874 nan 8.190 nan 0.000 0.426 37 A N 3.043 125.867 122.820 0.006 0.000 2.413 37 A HA 0.910 5.230 4.320 0.001 0.000 0.307 37 A C -1.924 175.538 177.584 -0.204 0.000 1.087 37 A CA -0.544 51.501 52.037 0.014 0.000 0.750 37 A CB 1.266 20.285 19.000 0.033 0.000 1.296 37 A HN 0.782 nan 8.150 nan 0.000 0.423 38 W N 0.226 121.423 121.300 -0.172 0.000 2.632 38 W HA 0.676 5.337 4.660 0.001 0.000 0.328 38 W C -1.049 175.232 176.519 -0.397 0.000 1.044 38 W CA 0.135 57.416 57.345 -0.107 0.000 1.225 38 W CB 1.577 31.021 29.460 -0.027 0.000 1.396 38 W HN 0.635 nan 8.180 nan 0.000 0.499 39 Y N 1.006 121.347 120.300 0.068 0.000 2.562 39 Y HA 0.447 4.997 4.550 0.001 0.000 0.343 39 Y C -0.003 175.578 175.900 -0.533 0.000 1.025 39 Y CA -1.270 56.640 58.100 -0.317 0.000 1.082 39 Y CB 2.173 40.353 38.460 -0.467 0.000 1.264 39 Y HN 0.273 nan 8.280 nan 0.000 0.478 40 Q N 1.819 121.383 119.800 -0.393 0.000 2.377 40 Q HA 0.493 4.834 4.340 0.001 0.000 0.271 40 Q C -1.766 173.893 176.000 -0.568 0.000 1.077 40 Q CA -0.866 54.599 55.803 -0.563 0.000 0.820 40 Q CB 2.562 31.055 28.738 -0.407 0.000 1.347 40 Q HN 0.807 nan 8.270 nan 0.000 0.444 41 Q N 2.353 121.824 119.800 -0.548 0.000 2.320 41 Q HA 0.398 4.739 4.340 0.001 0.000 0.272 41 Q C -1.857 173.979 176.000 -0.274 0.000 1.023 41 Q CA -0.476 55.102 55.803 -0.374 0.000 0.855 41 Q CB 2.098 30.661 28.738 -0.292 0.000 1.367 41 Q HN 0.547 nan 8.270 nan 0.000 0.406 42 K N 2.916 123.199 120.400 -0.195 0.000 2.328 42 K HA 0.561 4.882 4.320 0.001 0.000 0.246 42 K C -2.633 173.918 176.600 -0.082 0.000 0.955 42 K CA -2.088 54.120 56.287 -0.130 0.000 0.817 42 K CB 1.755 34.188 32.500 -0.113 0.000 1.208 42 K HN 0.368 nan 8.250 nan 0.000 0.432 43 P HA -0.119 nan 4.420 nan 0.000 0.263 43 P C 0.360 177.647 177.300 -0.021 0.000 1.168 43 P CA 1.073 64.157 63.100 -0.027 0.000 0.759 43 P CB 0.266 31.953 31.700 -0.021 0.000 0.782 44 G N 1.227 110.024 108.800 -0.005 0.000 2.225 44 G HA2 -0.276 3.685 3.960 0.001 0.000 0.267 44 G HA3 -0.276 3.685 3.960 0.001 0.000 0.267 44 G C -0.101 174.804 174.900 0.008 0.000 1.024 44 G CA 0.048 45.150 45.100 0.003 0.000 0.784 44 G HN 0.617 nan 8.290 nan 0.000 0.507 45 Q N -0.798 119.005 119.800 0.005 0.000 2.456 45 Q HA 0.611 4.951 4.340 0.001 0.000 0.283 45 Q C -0.078 175.912 176.000 -0.016 0.000 1.084 45 Q CA -0.374 55.420 55.803 -0.015 0.000 0.801 45 Q CB 1.972 30.666 28.738 -0.073 0.000 1.434 45 Q HN 0.432 nan 8.270 nan 0.000 0.419 46 S N 0.432 116.102 115.700 -0.051 0.000 2.632 46 S HA 0.542 5.013 4.470 0.001 0.000 0.271 46 S C -2.478 171.800 174.600 -0.536 0.000 1.260 46 S CA -1.322 56.728 58.200 -0.250 0.000 1.010 46 S CB 0.516 63.670 63.200 -0.077 0.000 0.965 46 S HN 0.290 nan 8.310 nan 0.000 0.534 47 P HA 0.128 nan 4.420 nan 0.000 0.267 47 P C -0.592 176.278 177.300 -0.718 0.000 1.201 47 P CA -0.024 62.487 63.100 -0.981 0.000 0.775 47 P CB 0.349 31.054 31.700 -1.658 0.000 0.854 48 K N 1.731 121.874 120.400 -0.428 0.000 2.324 48 K HA 0.398 4.719 4.320 0.001 0.000 0.253 48 K C -0.809 175.646 176.600 -0.243 0.000 0.932 48 K CA -1.071 55.029 56.287 -0.313 0.000 0.799 48 K CB 1.920 34.239 32.500 -0.301 0.000 1.154 48 K HN 0.285 nan 8.250 nan 0.000 0.425 49 L N 4.341 125.344 121.223 -0.366 0.000 2.319 49 L HA 0.200 4.541 4.340 0.001 0.000 0.280 49 L C 0.463 176.996 176.870 -0.561 0.000 1.099 49 L CA 0.444 54.906 54.840 -0.629 0.000 0.828 49 L CB 0.306 41.888 42.059 -0.795 0.000 1.150 49 L HN 0.704 nan 8.230 nan 0.000 0.442 50 L N 5.119 126.103 121.223 -0.399 0.000 2.547 50 L HA 0.391 4.731 4.340 0.001 0.000 0.218 50 L C -0.007 176.856 176.870 -0.011 0.000 1.048 50 L CA 0.112 54.810 54.840 -0.236 0.000 0.859 50 L CB 0.266 42.141 42.059 -0.308 0.000 1.128 50 L HN 0.434 nan 8.230 nan 0.000 0.483 51 I N 0.001 120.601 120.570 0.050 0.000 2.610 51 I HA 0.233 4.404 4.170 0.001 0.000 0.289 51 I C -1.399 174.905 176.117 0.312 0.000 1.163 51 I CA -0.722 60.715 61.300 0.228 0.000 1.044 51 I CB 2.217 40.366 38.000 0.247 0.000 1.251 51 I HN -0.027 nan 8.210 nan 0.000 0.424 52 Y N 1.667 122.063 120.300 0.160 0.000 2.509 52 Y HA 0.626 5.177 4.550 0.001 0.000 0.341 52 Y C -0.704 175.382 175.900 0.309 0.000 1.038 52 Y CA -1.662 56.548 58.100 0.184 0.000 1.089 52 Y CB 0.910 39.520 38.460 0.248 0.000 1.241 52 Y HN 0.653 nan 8.280 nan 0.000 0.468 53 W N 1.858 123.419 121.300 0.435 0.000 5.820 53 W HA -0.186 4.475 4.660 0.001 0.000 0.415 53 W C 1.220 177.839 176.519 0.166 0.000 1.627 53 W CA 0.642 58.123 57.345 0.228 0.000 0.991 53 W CB -1.472 28.066 29.460 0.131 0.000 2.842 53 W HN 1.200 nan 8.180 nan 0.000 1.416 54 A N -1.325 121.729 122.820 0.389 0.000 1.706 54 A HA -0.526 3.794 4.320 0.001 0.000 0.225 54 A C 1.871 179.655 177.584 0.332 0.000 0.433 54 A CA 4.026 56.314 52.037 0.418 0.000 1.097 54 A CB -1.944 17.352 19.000 0.494 0.000 1.458 54 A HN 1.483 nan 8.150 nan 0.000 0.713 55 S N -2.457 113.386 115.700 0.239 0.000 2.506 55 S HA 0.266 4.737 4.470 0.001 0.000 0.219 55 S C 0.707 175.352 174.600 0.074 0.000 1.031 55 S CA 1.071 59.358 58.200 0.145 0.000 0.911 55 S CB -0.431 62.833 63.200 0.108 0.000 0.812 55 S HN 0.944 nan 8.310 nan 0.000 0.497 56 T N 3.858 118.420 114.554 0.014 0.000 2.758 56 T HA 0.139 4.490 4.350 0.001 0.000 0.281 56 T C -0.008 174.610 174.700 -0.137 0.000 0.963 56 T CA 0.083 62.084 62.100 -0.165 0.000 1.201 56 T CB -0.033 68.527 68.868 -0.513 0.000 0.906 56 T HN 0.410 nan 8.240 nan 0.000 0.528 57 R N 2.905 123.401 120.500 -0.006 0.000 2.438 57 R HA 0.105 4.446 4.340 0.001 0.000 0.287 57 R C 0.257 176.676 176.300 0.199 0.000 1.077 57 R CA -0.565 55.592 56.100 0.095 0.000 1.034 57 R CB 0.406 30.759 30.300 0.087 0.000 0.993 57 R HN 0.680 nan 8.270 nan 0.000 0.459 58 H N 2.691 121.868 119.070 0.180 0.000 2.505 58 H HA 0.119 4.676 4.556 0.001 0.000 0.351 58 H C -0.568 174.820 175.328 0.101 0.000 1.151 58 H CA -0.201 55.989 56.048 0.236 0.000 1.339 58 H CB 1.146 30.996 29.762 0.147 0.000 1.483 58 H HN 0.665 nan 8.280 nan 0.000 0.558 59 T N 2.715 117.152 114.554 -0.194 0.000 2.765 59 T HA 0.131 4.482 4.350 0.001 0.000 0.275 59 T C 1.200 175.976 174.700 0.127 0.000 1.007 59 T CA 1.175 63.237 62.100 -0.063 0.000 1.175 59 T CB -0.337 68.409 68.868 -0.203 0.000 0.993 59 T HN 0.847 nan 8.240 nan 0.000 0.510 60 G N 2.033 110.885 108.800 0.087 0.000 2.141 60 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 60 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 60 G C 0.041 174.984 174.900 0.071 0.000 0.982 60 G CA -0.229 44.920 45.100 0.081 0.000 0.662 60 G HN 0.829 nan 8.290 nan 0.000 0.527 61 V N 3.121 123.083 119.914 0.081 0.000 2.328 61 V HA 0.466 4.587 4.120 0.001 0.000 0.278 61 V C -0.993 175.180 176.094 0.132 0.000 1.021 61 V CA -1.507 60.823 62.300 0.050 0.000 0.838 61 V CB 1.508 33.323 31.823 -0.013 0.000 0.999 61 V HN 0.277 nan 8.190 nan 0.000 0.447 62 P HA -0.021 nan 4.420 nan 0.000 0.269 62 P C 0.179 177.592 177.300 0.189 0.000 1.205 62 P CA 0.070 63.276 63.100 0.177 0.000 0.780 62 P CB 0.732 32.544 31.700 0.186 0.000 0.858 63 D N 1.317 121.777 120.400 0.101 0.000 2.378 63 D HA -0.113 4.527 4.640 0.001 0.000 0.227 63 D C 1.425 177.743 176.300 0.029 0.000 1.012 63 D CA 0.683 54.725 54.000 0.070 0.000 0.905 63 D CB -0.353 40.469 40.800 0.037 0.000 0.895 63 D HN 0.337 nan 8.370 nan 0.000 0.532 64 R N -0.548 119.948 120.500 -0.007 0.000 2.075 64 R HA 0.027 4.368 4.340 0.001 0.000 0.232 64 R C 0.348 176.498 176.300 -0.250 0.000 1.126 64 R CA 0.487 56.481 56.100 -0.177 0.000 0.963 64 R CB -0.294 29.807 30.300 -0.332 0.000 0.858 64 R HN 0.156 nan 8.270 nan 0.000 0.435 65 F N 1.056 120.958 119.950 -0.081 0.000 2.504 65 F HA 0.069 4.596 4.527 0.001 0.000 0.369 65 F C 0.223 175.957 175.800 -0.109 0.000 1.082 65 F CA 0.460 58.384 58.000 -0.126 0.000 1.216 65 F CB 0.946 39.883 39.000 -0.105 0.000 1.108 65 F HN -0.188 nan 8.300 nan 0.000 0.554 66 T N 2.655 117.202 114.554 -0.010 0.000 2.906 66 T HA 0.491 4.842 4.350 0.001 0.000 0.302 66 T C 0.143 174.806 174.700 -0.061 0.000 1.002 66 T CA -0.880 61.206 62.100 -0.023 0.000 0.988 66 T CB 1.257 70.098 68.868 -0.046 0.000 0.972 66 T HN 0.806 nan 8.240 nan 0.000 0.447 67 G N 1.951 110.749 108.800 -0.003 0.000 2.356 67 G HA2 0.602 4.562 3.960 0.001 0.000 0.298 67 G HA3 0.602 4.562 3.960 0.001 0.000 0.298 67 G C -0.130 174.835 174.900 0.108 0.000 1.145 67 G CA -0.453 44.669 45.100 0.037 0.000 0.850 67 G HN 0.836 nan 8.290 nan 0.000 0.487 68 S N 0.540 116.328 115.700 0.146 0.000 2.794 68 S HA 0.956 5.427 4.470 0.001 0.000 0.299 68 S C 0.154 174.860 174.600 0.178 0.000 1.179 68 S CA 0.094 58.372 58.200 0.131 0.000 0.838 68 S CB 1.582 64.811 63.200 0.050 0.000 1.206 68 S HN 2.539 nan 8.310 nan 0.000 0.523 69 G N -0.158 108.671 108.800 0.048 0.000 2.661 69 G HA2 0.425 4.385 3.960 0.001 0.000 0.685 69 G HA3 0.425 4.385 3.960 0.001 0.000 0.685 69 G C -0.383 174.377 174.900 -0.233 0.000 1.298 69 G CA 0.169 45.188 45.100 -0.135 0.000 0.855 69 G HN 2.550 nan 8.290 nan 0.000 0.560 70 S N -1.592 113.757 115.700 -0.586 0.000 2.622 70 S HA 0.802 5.273 4.470 0.001 0.000 0.275 70 S C 1.274 175.596 174.600 -0.464 0.000 1.112 70 S CA 0.706 58.658 58.200 -0.412 0.000 0.837 70 S CB 1.139 64.288 63.200 -0.085 0.000 1.082 70 S HN 3.208 nan 8.310 nan 0.000 0.456 71 G N 1.360 110.073 108.800 -0.144 0.000 5.266 71 G HA2 -0.350 3.611 3.960 0.001 0.000 0.262 71 G HA3 -0.350 3.611 3.960 0.001 0.000 0.262 71 G C 0.861 175.764 174.900 0.005 0.000 1.359 71 G CA 1.601 46.675 45.100 -0.043 0.000 0.955 71 G HN 1.841 nan 8.290 nan 0.000 0.754 72 T N -0.048 114.404 114.554 -0.169 0.000 3.100 72 T HA 0.322 4.673 4.350 0.001 0.000 0.255 72 T C -0.793 173.886 174.700 -0.036 0.000 0.893 72 T CA 0.921 63.025 62.100 0.005 0.000 0.882 72 T CB 0.354 69.229 68.868 0.012 0.000 1.266 72 T HN 0.371 nan 8.240 nan 0.000 0.528 73 D N 1.134 121.359 120.400 -0.293 0.000 2.461 73 D HA 0.482 5.123 4.640 0.001 0.000 0.240 73 D C -1.022 175.095 176.300 -0.306 0.000 1.094 73 D CA -0.251 53.659 54.000 -0.149 0.000 0.868 73 D CB 0.685 41.438 40.800 -0.079 0.000 1.062 73 D HN 0.231 nan 8.370 nan 0.000 0.530 74 F N 0.667 120.698 119.950 0.135 0.000 2.440 74 F HA 0.642 5.170 4.527 0.001 0.000 0.328 74 F C 0.836 176.825 175.800 0.314 0.000 1.070 74 F CA -0.609 57.528 58.000 0.228 0.000 1.011 74 F CB 1.741 40.896 39.000 0.258 0.000 1.226 74 F HN -0.048 nan 8.300 nan 0.000 0.491 75 T N 3.049 117.879 114.554 0.460 0.000 3.011 75 T HA 0.307 4.658 4.350 0.001 0.000 0.303 75 T C -1.231 173.441 174.700 -0.047 0.000 0.997 75 T CA -0.519 61.717 62.100 0.227 0.000 1.007 75 T CB 1.266 70.183 68.868 0.083 0.000 1.017 75 T HN 0.486 nan 8.240 nan 0.000 0.443 76 L N 3.640 124.551 121.223 -0.520 0.000 2.265 76 L HA 0.570 4.910 4.340 0.001 0.000 0.289 76 L C -0.653 175.901 176.870 -0.527 0.000 1.033 76 L CA -0.187 54.068 54.840 -0.976 0.000 0.814 76 L CB 0.813 41.581 42.059 -2.152 0.000 1.203 76 L HN 0.639 nan 8.230 nan 0.000 0.423 77 T N 6.249 120.596 114.554 -0.346 0.000 2.797 77 T HA 0.542 4.893 4.350 0.001 0.000 0.279 77 T C -0.137 174.383 174.700 -0.300 0.000 0.991 77 T CA -0.259 61.683 62.100 -0.264 0.000 0.979 77 T CB 1.442 70.209 68.868 -0.168 0.000 0.943 77 T HN 0.396 nan 8.240 nan 0.000 0.444 78 I N 2.660 123.025 120.570 -0.342 0.000 2.382 78 I HA 0.321 4.492 4.170 0.001 0.000 0.286 78 I C 0.305 176.226 176.117 -0.327 0.000 1.002 78 I CA -0.571 60.452 61.300 -0.461 0.000 1.135 78 I CB 1.610 39.264 38.000 -0.577 0.000 1.288 78 I HN 0.500 nan 8.210 nan 0.000 0.448 79 S N 5.073 120.593 115.700 -0.299 0.000 2.585 79 S HA 0.226 4.696 4.470 0.001 0.000 0.277 79 S C 0.522 175.003 174.600 -0.198 0.000 1.241 79 S CA -0.428 57.653 58.200 -0.199 0.000 1.041 79 S CB 0.791 63.903 63.200 -0.148 0.000 0.987 79 S HN 0.764 nan 8.310 nan 0.000 0.512 80 N N 1.486 120.104 118.700 -0.137 0.000 2.629 80 N HA -0.155 4.585 4.740 0.001 0.000 0.278 80 N C -0.591 174.842 175.510 -0.128 0.000 1.102 80 N CA 0.106 53.090 53.050 -0.110 0.000 0.759 80 N CB -0.739 37.695 38.487 -0.088 0.000 0.911 80 N HN 0.406 nan 8.380 nan 0.000 0.553 81 V N 2.544 122.384 119.914 -0.123 0.000 2.617 81 V HA -0.054 4.066 4.120 0.001 0.000 0.304 81 V C 0.939 176.995 176.094 -0.064 0.000 1.040 81 V CA 0.612 62.844 62.300 -0.113 0.000 1.149 81 V CB 1.157 32.932 31.823 -0.080 0.000 0.914 81 V HN 0.356 nan 8.190 nan 0.000 0.487 82 Q N 2.294 122.067 119.800 -0.046 0.000 2.359 82 Q HA 0.441 4.781 4.340 0.001 0.000 0.275 82 Q C 1.189 177.197 176.000 0.014 0.000 1.082 82 Q CA -0.638 55.158 55.803 -0.012 0.000 0.849 82 Q CB 1.830 30.567 28.738 -0.002 0.000 1.377 82 Q HN 0.677 nan 8.270 nan 0.000 0.452 83 S N 1.205 116.915 115.700 0.016 0.000 2.383 83 S HA -0.173 4.298 4.470 0.001 0.000 0.229 83 S C 1.313 175.934 174.600 0.035 0.000 1.030 83 S CA 1.697 59.910 58.200 0.022 0.000 1.002 83 S CB 0.093 63.302 63.200 0.015 0.000 0.829 83 S HN 0.609 nan 8.310 nan 0.000 0.467 84 E N 0.908 121.134 120.200 0.043 0.000 2.418 84 E HA -0.119 4.231 4.350 0.001 0.000 0.197 84 E C 0.166 176.821 176.600 0.091 0.000 1.026 84 E CA 0.842 57.273 56.400 0.052 0.000 0.862 84 E CB -0.329 29.401 29.700 0.049 0.000 0.799 84 E HN 0.353 nan 8.360 nan 0.000 0.518 85 D N 1.072 121.544 120.400 0.120 0.000 2.363 85 D HA 0.088 4.729 4.640 0.001 0.000 0.220 85 D C 0.369 176.802 176.300 0.223 0.000 0.994 85 D CA 0.246 54.378 54.000 0.220 0.000 0.890 85 D CB -0.016 40.867 40.800 0.140 0.000 0.906 85 D HN 0.219 nan 8.370 nan 0.000 0.530 86 L N 1.023 122.316 121.223 0.118 0.000 2.407 86 L HA 0.444 4.785 4.340 0.001 0.000 0.282 86 L C 0.379 177.266 176.870 0.029 0.000 1.110 86 L CA -0.276 54.623 54.840 0.099 0.000 0.863 86 L CB 0.267 42.360 42.059 0.056 0.000 1.207 86 L HN -0.068 nan 8.230 nan 0.000 0.454 87 A N 2.893 125.718 122.820 0.008 0.000 2.536 87 A HA 0.492 4.813 4.320 0.001 0.000 0.293 87 A C -1.669 175.733 177.584 -0.304 0.000 1.119 87 A CA -0.773 51.122 52.037 -0.237 0.000 0.654 87 A CB 1.044 19.764 19.000 -0.466 0.000 1.291 87 A HN 0.478 nan 8.150 nan 0.000 0.439 88 D N 0.241 120.425 120.400 -0.361 0.000 2.312 88 D HA 0.564 5.205 4.640 0.001 0.000 0.252 88 D C -1.408 174.578 176.300 -0.522 0.000 1.150 88 D CA 1.148 55.001 54.000 -0.246 0.000 0.870 88 D CB 0.307 41.059 40.800 -0.081 0.000 1.153 88 D HN 0.300 nan 8.370 nan 0.000 0.457 89 Y N 2.702 123.011 120.300 0.015 0.000 2.393 89 Y HA 0.541 5.092 4.550 0.001 0.000 0.341 89 Y C -0.384 175.627 175.900 0.185 0.000 0.988 89 Y CA -1.102 56.998 58.100 -0.000 0.000 1.078 89 Y CB 1.040 39.581 38.460 0.136 0.000 1.203 89 Y HN 0.220 nan 8.280 nan 0.000 0.453 90 F N 0.160 120.405 119.950 0.492 0.000 2.654 90 F HA 0.733 5.261 4.527 0.001 0.000 0.308 90 F C -0.972 174.944 175.800 0.194 0.000 1.108 90 F CA -2.265 55.938 58.000 0.338 0.000 0.957 90 F CB -0.006 39.120 39.000 0.210 0.000 1.309 90 F HN 0.549 nan 8.300 nan 0.000 0.446 91 c N 1.024 119.674 118.600 0.083 0.000 2.351 91 c HA 0.869 5.440 4.570 0.001 0.000 0.359 91 c C -0.457 173.600 174.090 -0.055 0.000 1.193 91 c CA -0.466 55.596 56.329 -0.446 0.000 2.270 91 c CB 1.328 43.180 42.510 -1.096 0.000 2.369 91 c HN 1.115 nan 8.230 nan 0.000 0.553 92 Q N 1.066 120.756 119.800 -0.183 0.000 2.389 92 Q HA 0.435 4.776 4.340 0.001 0.000 0.277 92 Q C -1.575 174.246 176.000 -0.299 0.000 1.082 92 Q CA -0.201 55.411 55.803 -0.318 0.000 0.810 92 Q CB 2.060 30.627 28.738 -0.285 0.000 1.374 92 Q HN 0.909 nan 8.270 nan 0.000 0.422 93 Q N 3.218 122.817 119.800 -0.334 0.000 2.331 93 Q HA 0.188 4.529 4.340 0.001 0.000 0.267 93 Q C -1.716 174.150 176.000 -0.224 0.000 1.006 93 Q CA -0.409 55.199 55.803 -0.326 0.000 0.818 93 Q CB 0.949 29.506 28.738 -0.302 0.000 1.276 93 Q HN 0.847 nan 8.270 nan 0.000 0.450 94 Y N 1.504 121.635 120.300 -0.283 0.000 2.699 94 Y HA 0.426 4.977 4.550 0.001 0.000 0.282 94 Y C 0.923 176.688 175.900 -0.226 0.000 1.058 94 Y CA -0.553 57.386 58.100 -0.269 0.000 1.194 94 Y CB 0.493 38.782 38.460 -0.284 0.000 1.193 94 Y HN 0.472 nan 8.280 nan 0.000 0.562 95 S N 0.963 116.474 115.700 -0.315 0.000 2.496 95 S HA 0.163 4.634 4.470 0.001 0.000 0.224 95 S C 0.487 174.984 174.600 -0.172 0.000 0.996 95 S CA 0.730 58.792 58.200 -0.230 0.000 0.927 95 S CB -0.196 62.891 63.200 -0.188 0.000 0.774 95 S HN 0.655 nan 8.310 nan 0.000 0.524 96 S N -0.715 114.889 115.700 -0.161 0.000 2.586 96 S HA 0.414 4.884 4.470 0.001 0.000 0.277 96 S C -1.124 173.445 174.600 -0.053 0.000 1.131 96 S CA -0.998 57.106 58.200 -0.160 0.000 0.848 96 S CB 0.223 63.358 63.200 -0.109 0.000 1.091 96 S HN 0.297 nan 8.310 nan 0.000 0.453 97 Y N 1.951 122.131 120.300 -0.199 0.000 2.336 97 Y HA 0.412 4.962 4.550 0.001 0.000 0.331 97 Y C -1.550 174.301 175.900 -0.082 0.000 1.211 97 Y CA -1.782 56.172 58.100 -0.242 0.000 1.346 97 Y CB 0.764 39.130 38.460 -0.156 0.000 1.271 97 Y HN 0.507 nan 8.280 nan 0.000 0.538 98 P HA 0.169 nan 4.420 nan 0.000 0.277 98 P C -0.862 176.322 177.300 -0.193 0.000 1.240 98 P CA -0.340 62.773 63.100 0.020 0.000 0.798 98 P CB 1.229 33.148 31.700 0.365 0.000 0.979 99 L N 1.756 122.554 121.223 -0.709 0.000 2.456 99 L HA 0.262 4.602 4.340 0.001 0.000 0.272 99 L C 1.192 177.963 176.870 -0.165 0.000 1.189 99 L CA 0.396 54.922 54.840 -0.524 0.000 0.846 99 L CB 0.041 41.559 42.059 -0.901 0.000 1.111 99 L HN 0.568 nan 8.230 nan 0.000 0.475 100 T N -1.177 113.251 114.554 -0.209 0.000 2.903 100 T HA 0.703 5.053 4.350 0.001 0.000 0.299 100 T C -0.769 173.774 174.700 -0.261 0.000 1.093 100 T CA -0.738 61.327 62.100 -0.058 0.000 1.002 100 T CB 1.630 70.505 68.868 0.012 0.000 1.127 100 T HN 0.158 nan 8.240 nan 0.000 0.488 101 F N 0.097 120.037 119.950 -0.017 0.000 2.561 101 F HA 0.727 5.255 4.527 0.001 0.000 0.321 101 F C 1.059 176.816 175.800 -0.071 0.000 1.065 101 F CA -0.753 57.204 58.000 -0.072 0.000 0.934 101 F CB 1.886 40.761 39.000 -0.208 0.000 1.215 101 F HN 1.028 nan 8.300 nan 0.000 0.471 102 G N 0.085 108.968 108.800 0.138 0.000 2.572 102 G HA2 0.424 4.385 3.960 0.001 0.000 0.261 102 G HA3 0.424 4.385 3.960 0.001 0.000 0.261 102 G C 0.657 175.619 174.900 0.103 0.000 1.197 102 G CA -0.137 45.025 45.100 0.104 0.000 0.870 102 G HN 0.921 nan 8.290 nan 0.000 0.548 103 A N -0.248 122.632 122.820 0.100 0.000 2.121 103 A HA 0.479 4.799 4.320 0.001 0.000 0.218 103 A C 1.573 179.242 177.584 0.143 0.000 1.154 103 A CA 1.726 53.814 52.037 0.085 0.000 0.679 103 A CB -0.857 18.195 19.000 0.087 0.000 0.795 103 A HN 2.580 nan 8.150 nan 0.000 0.458 104 G N -3.292 105.658 108.800 0.251 0.000 2.570 104 G HA2 0.232 4.192 3.960 0.001 0.000 0.686 104 G HA3 0.232 4.192 3.960 0.001 0.000 0.686 104 G C -0.563 174.522 174.900 0.308 0.000 1.257 104 G CA -0.378 44.945 45.100 0.373 0.000 0.846 104 G HN 0.741 nan 8.290 nan 0.000 0.627 105 T N 0.947 115.704 114.554 0.339 0.000 3.050 105 T HA 0.450 4.801 4.350 0.001 0.000 0.310 105 T C -0.014 174.864 174.700 0.298 0.000 0.978 105 T CA -0.609 61.672 62.100 0.302 0.000 1.013 105 T CB 1.435 70.489 68.868 0.311 0.000 1.000 105 T HN 0.733 nan 8.240 nan 0.000 0.447 106 K N 3.749 124.309 120.400 0.268 0.000 2.316 106 K HA 0.375 4.695 4.320 0.001 0.000 0.289 106 K C -0.553 176.191 176.600 0.239 0.000 1.070 106 K CA -0.699 55.720 56.287 0.220 0.000 0.928 106 K CB 0.360 32.971 32.500 0.186 0.000 1.039 106 K HN 0.322 nan 8.250 nan 0.000 0.480 107 L N 6.107 127.471 121.223 0.235 0.000 2.260 107 L HA 0.207 4.547 4.340 0.001 0.000 0.289 107 L C -0.538 176.420 176.870 0.147 0.000 1.057 107 L CA 0.431 55.401 54.840 0.217 0.000 0.811 107 L CB 0.543 42.783 42.059 0.301 0.000 1.184 107 L HN 0.743 nan 8.230 nan 0.000 0.429 108 E N 4.605 124.880 120.200 0.125 0.000 2.392 108 E HA 0.394 4.744 4.350 0.001 0.000 0.269 108 E C -1.129 175.508 176.600 0.062 0.000 0.924 108 E CA -1.133 55.315 56.400 0.081 0.000 0.784 108 E CB 1.443 31.181 29.700 0.065 0.000 1.292 108 E HN 0.247 nan 8.360 nan 0.000 0.447 109 L N 1.961 123.207 121.223 0.039 0.000 2.483 109 L HA 0.098 4.439 4.340 0.001 0.000 0.275 109 L C 0.727 177.612 176.870 0.025 0.000 1.220 109 L CA 0.405 55.261 54.840 0.027 0.000 0.833 109 L CB 0.288 42.357 42.059 0.016 0.000 1.102 109 L HN 0.740 nan 8.230 nan 0.000 0.490 110 K N 2.312 122.725 120.400 0.021 0.000 2.168 110 K HA 0.185 4.506 4.320 0.001 0.000 0.258 110 K C 0.994 177.601 176.600 0.011 0.000 1.010 110 K CA -0.498 55.800 56.287 0.020 0.000 0.929 110 K CB 1.138 33.647 32.500 0.015 0.000 0.998 110 K HN 0.489 nan 8.250 nan 0.000 0.479 111 R N 0.621 121.126 120.500 0.009 0.000 2.115 111 R HA -0.133 4.208 4.340 0.001 0.000 0.239 111 R C 0.291 176.592 176.300 0.002 0.000 1.133 111 R CA 2.093 58.194 56.100 0.002 0.000 0.935 111 R CB -0.304 29.997 30.300 0.002 0.000 0.853 111 R HN 0.926 nan 8.270 nan 0.000 0.433 134 Q N 0.940 120.736 119.800 -0.006 0.000 2.212 134 Q HA 0.879 5.220 4.340 0.001 0.000 0.238 134 Q C -1.121 174.876 176.000 -0.005 0.000 0.955 134 Q CA -0.918 54.882 55.803 -0.005 0.000 0.906 134 Q CB 3.006 31.740 28.738 -0.006 0.000 1.215 134 Q HN 0.276 nan 8.270 nan 0.000 0.478 135 L N 1.221 122.441 121.223 -0.004 0.000 2.516 135 L HA 0.156 4.496 4.340 0.001 0.000 0.267 135 L C -0.875 175.993 176.870 -0.003 0.000 0.957 135 L CA 0.254 55.092 54.840 -0.003 0.000 0.860 135 L CB 1.953 44.011 42.059 -0.002 0.000 1.265 135 L HN 0.977 nan 8.230 nan 0.000 0.403 136 Q N 3.112 122.909 119.800 -0.004 0.000 2.453 136 Q HA -0.197 4.144 4.340 0.001 0.000 0.330 136 Q C -1.175 174.822 176.000 -0.005 0.000 1.417 136 Q CA 1.435 57.235 55.803 -0.005 0.000 0.902 136 Q CB -0.612 28.125 28.738 -0.002 0.000 1.154 136 Q HN 0.768 nan 8.270 nan 0.000 0.395 137 E N 1.963 122.158 120.200 -0.008 0.000 2.731 137 E HA 0.366 4.717 4.350 0.001 0.000 0.248 137 E C -2.352 174.239 176.600 -0.015 0.000 1.084 137 E CA -1.419 54.976 56.400 -0.007 0.000 0.776 137 E CB 1.394 31.092 29.700 -0.003 0.000 1.404 137 E HN 0.337 nan 8.360 nan 0.000 0.395 138 P HA 0.352 nan 4.420 nan 0.000 0.289 138 P C 0.233 177.520 177.300 -0.023 0.000 1.300 138 P CA -0.374 62.710 63.100 -0.027 0.000 0.828 138 P CB 1.170 32.839 31.700 -0.052 0.000 1.235 139 G N -1.718 107.074 108.800 -0.012 0.000 2.588 139 G HA2 0.571 4.531 3.960 0.001 0.000 0.281 139 G HA3 0.571 4.531 3.960 0.001 0.000 0.281 139 G C -0.285 174.611 174.900 -0.006 0.000 1.236 139 G CA -0.220 44.877 45.100 -0.006 0.000 0.969 139 G HN 0.766 nan 8.290 nan 0.000 0.504 140 G N -1.188 107.613 108.800 0.002 0.000 2.548 140 G HA2 0.568 4.528 3.960 0.001 0.000 0.301 140 G HA3 0.568 4.528 3.960 0.001 0.000 0.301 140 G C -1.367 173.541 174.900 0.014 0.000 1.349 140 G CA -0.645 44.461 45.100 0.010 0.000 0.792 140 G HN 0.692 nan 8.290 nan 0.000 0.481 141 E N -0.039 120.173 120.200 0.021 0.000 2.244 141 E HA 0.590 4.941 4.350 0.001 0.000 0.266 141 E C -1.278 175.333 176.600 0.018 0.000 0.914 141 E CA -1.028 55.382 56.400 0.017 0.000 0.794 141 E CB 2.786 32.497 29.700 0.018 0.000 1.210 141 E HN 0.427 nan 8.360 nan 0.000 0.414 142 L N 2.558 123.789 121.223 0.012 0.000 2.298 142 L HA 0.409 4.749 4.340 0.001 0.000 0.284 142 L C -0.718 176.156 176.870 0.008 0.000 1.013 142 L CA -0.769 54.078 54.840 0.011 0.000 0.824 142 L CB 0.814 42.877 42.059 0.007 0.000 1.221 142 L HN 0.558 nan 8.230 nan 0.000 0.418 143 V N 3.317 123.236 119.914 0.010 0.000 3.113 143 V HA 0.682 4.803 4.120 0.001 0.000 0.316 143 V C 0.032 176.128 176.094 0.004 0.000 1.125 143 V CA -1.217 61.085 62.300 0.004 0.000 1.026 143 V CB 1.867 33.690 31.823 -0.000 0.000 1.080 143 V HN 0.757 nan 8.190 nan 0.000 0.444 144 R N 0.981 121.481 120.500 -0.001 0.000 2.500 144 R HA 0.514 4.855 4.340 0.001 0.000 0.277 144 R C -2.630 173.669 176.300 -0.002 0.000 1.026 144 R CA -1.721 54.378 56.100 -0.001 0.000 1.058 144 R CB 0.863 31.160 30.300 -0.004 0.000 1.078 144 R HN 0.520 nan 8.270 nan 0.000 0.509 145 P HA 0.016 nan 4.420 nan 0.000 0.267 145 P C 0.446 177.743 177.300 -0.006 0.000 1.205 145 P CA 0.885 63.984 63.100 -0.001 0.000 0.765 145 P CB 0.778 32.478 31.700 0.001 0.000 0.828 146 G N 1.837 110.632 108.800 -0.008 0.000 2.234 146 G HA2 -0.145 3.815 3.960 0.001 0.000 0.235 146 G HA3 -0.145 3.815 3.960 0.001 0.000 0.235 146 G C 0.452 175.342 174.900 -0.017 0.000 0.997 146 G CA 0.006 45.098 45.100 -0.013 0.000 0.623 146 G HN 0.830 nan 8.290 nan 0.000 0.514 147 A N 0.029 122.839 122.820 -0.017 0.000 2.272 147 A HA 0.836 5.157 4.320 0.001 0.000 0.275 147 A C 0.687 178.253 177.584 -0.031 0.000 1.096 147 A CA 0.863 52.887 52.037 -0.022 0.000 0.822 147 A CB 0.704 19.692 19.000 -0.019 0.000 1.088 147 A HN 1.801 nan 8.150 nan 0.000 0.495 148 S N -0.829 114.848 115.700 -0.039 0.000 2.500 148 S HA 0.644 5.115 4.470 0.001 0.000 0.301 148 S C -0.795 173.770 174.600 -0.059 0.000 1.092 148 S CA -0.686 57.482 58.200 -0.053 0.000 1.030 148 S CB 1.310 64.476 63.200 -0.057 0.000 1.031 148 S HN 1.272 nan 8.310 nan 0.000 0.483 149 V N 1.786 121.654 119.914 -0.077 0.000 2.769 149 V HA 0.661 4.781 4.120 0.001 0.000 0.312 149 V C -0.990 175.044 176.094 -0.100 0.000 1.061 149 V CA -0.915 61.340 62.300 -0.075 0.000 0.931 149 V CB 2.048 33.832 31.823 -0.066 0.000 1.010 149 V HN 1.011 nan 8.190 nan 0.000 0.433 150 K N 6.227 126.586 120.400 -0.069 0.000 2.414 150 K HA 0.543 4.864 4.320 0.001 0.000 0.251 150 K C -0.911 175.705 176.600 0.027 0.000 1.037 150 K CA -0.476 55.779 56.287 -0.054 0.000 0.980 150 K CB 0.587 33.046 32.500 -0.068 0.000 1.280 150 K HN 0.681 nan 8.250 nan 0.000 0.451 151 L N 2.675 123.888 121.223 -0.017 0.000 2.426 151 L HA 0.223 4.564 4.340 0.001 0.000 0.271 151 L C 0.495 177.508 176.870 0.238 0.000 1.169 151 L CA -0.345 54.540 54.840 0.074 0.000 0.836 151 L CB 1.155 43.220 42.059 0.010 0.000 1.112 151 L HN 0.637 nan 8.230 nan 0.000 0.465 152 S N 1.465 117.301 115.700 0.227 0.000 2.532 152 S HA 0.503 4.973 4.470 0.001 0.000 0.301 152 S C -0.678 173.961 174.600 0.065 0.000 1.083 152 S CA -0.831 57.419 58.200 0.083 0.000 1.025 152 S CB 1.889 65.097 63.200 0.014 0.000 1.056 152 S HN 0.747 nan 8.310 nan 0.000 0.494 153 c N 4.509 123.066 118.600 -0.072 0.000 2.653 153 c HA 0.593 5.163 4.570 0.001 0.000 0.291 153 c C -0.256 173.720 174.090 -0.191 0.000 1.064 153 c CA -0.640 55.621 56.329 -0.113 0.000 1.469 153 c CB -1.075 41.293 42.510 -0.237 0.000 1.861 153 c HN 1.089 nan 8.230 nan 0.000 0.434 154 K N 3.908 124.201 120.400 -0.179 0.000 2.249 154 K HA 0.692 5.013 4.320 0.001 0.000 0.280 154 K C -0.054 176.431 176.600 -0.193 0.000 1.033 154 K CA 0.139 56.290 56.287 -0.226 0.000 0.946 154 K CB 0.913 33.310 32.500 -0.173 0.000 1.005 154 K HN 0.834 nan 8.250 nan 0.000 0.469 155 A N 2.500 125.136 122.820 -0.307 0.000 2.380 155 A HA 0.733 5.054 4.320 0.001 0.000 0.315 155 A C -1.231 176.148 177.584 -0.340 0.000 1.101 155 A CA -0.576 51.301 52.037 -0.267 0.000 0.771 155 A CB 1.527 20.379 19.000 -0.246 0.000 1.287 155 A HN 0.841 nan 8.150 nan 0.000 0.436 156 S N -0.821 114.711 115.700 -0.279 0.000 2.565 156 S HA 0.644 5.115 4.470 0.001 0.000 0.274 156 S C 0.179 174.672 174.600 -0.178 0.000 1.144 156 S CA 0.189 58.238 58.200 -0.251 0.000 0.849 156 S CB 0.863 63.965 63.200 -0.164 0.000 1.103 156 S HN 2.700 nan 8.310 nan 0.000 0.455 157 G N 0.381 109.093 108.800 -0.148 0.000 2.132 157 G HA2 -0.004 3.957 3.960 0.001 0.000 0.228 157 G HA3 -0.004 3.957 3.960 0.001 0.000 0.228 157 G C -0.344 174.569 174.900 0.023 0.000 1.000 157 G CA 0.837 45.901 45.100 -0.061 0.000 0.693 157 G HN 2.281 nan 8.290 nan 0.000 0.515 158 Y N -3.206 117.027 120.300 -0.111 0.000 2.732 158 Y HA 0.599 5.149 4.550 0.001 0.000 0.342 158 Y C -0.100 175.776 175.900 -0.040 0.000 1.203 158 Y CA -0.838 57.189 58.100 -0.121 0.000 1.092 158 Y CB 0.229 38.521 38.460 -0.280 0.000 1.345 158 Y HN 0.240 nan 8.280 nan 0.000 0.458 159 T N 4.108 118.784 114.554 0.204 0.000 2.840 159 T HA 0.042 4.392 4.350 0.001 0.000 0.276 159 T C 0.642 175.443 174.700 0.168 0.000 0.912 159 T CA -0.022 62.162 62.100 0.140 0.000 1.116 159 T CB -0.326 68.659 68.868 0.195 0.000 0.895 159 T HN 0.621 nan 8.240 nan 0.000 0.570 160 F N 3.983 123.751 119.950 -0.303 0.000 2.141 160 F HA -0.245 4.282 4.527 0.001 0.000 0.300 160 F C 2.404 178.166 175.800 -0.064 0.000 1.079 160 F CA 2.167 59.987 58.000 -0.301 0.000 1.264 160 F CB -0.683 38.125 39.000 -0.321 0.000 1.011 160 F HN 0.578 nan 8.300 nan 0.000 0.487 161 T N -3.617 110.796 114.554 -0.235 0.000 3.148 161 T HA 0.064 4.415 4.350 0.001 0.000 0.253 161 T C 1.555 175.946 174.700 -0.515 0.000 1.134 161 T CA 0.794 62.616 62.100 -0.464 0.000 1.051 161 T CB -0.368 68.362 68.868 -0.229 0.000 0.959 161 T HN 0.198 nan 8.240 nan 0.000 0.525 162 S N 0.036 115.621 115.700 -0.191 0.000 2.540 162 S HA 0.347 4.818 4.470 0.001 0.000 0.218 162 S C -0.754 173.629 174.600 -0.361 0.000 0.977 162 S CA -0.540 57.548 58.200 -0.186 0.000 0.918 162 S CB -0.046 63.173 63.200 0.032 0.000 0.806 162 S HN 0.586 nan 8.310 nan 0.000 0.496 163 Y N -0.637 119.446 120.300 -0.361 0.000 2.499 163 Y HA 0.471 5.021 4.550 0.001 0.000 0.347 163 Y C -0.765 174.975 175.900 -0.266 0.000 0.987 163 Y CA -2.047 55.942 58.100 -0.184 0.000 1.044 163 Y CB 0.657 39.068 38.460 -0.082 0.000 1.245 163 Y HN 0.124 nan 8.280 nan 0.000 0.461 164 W N 3.629 125.014 121.300 0.143 0.000 2.266 164 W HA 0.552 5.212 4.660 0.001 0.000 0.317 164 W C -0.565 176.012 176.519 0.097 0.000 1.310 164 W CA -0.087 57.349 57.345 0.152 0.000 1.207 164 W CB 0.447 30.038 29.460 0.220 0.000 1.199 164 W HN 0.214 nan 8.180 nan 0.000 0.544 165 I N 4.880 125.611 120.570 0.267 0.000 2.339 165 I HA 0.177 4.348 4.170 0.001 0.000 0.290 165 I C 0.117 176.296 176.117 0.103 0.000 0.994 165 I CA -0.666 60.697 61.300 0.106 0.000 1.191 165 I CB 0.521 38.544 38.000 0.038 0.000 1.343 165 I HN 0.395 nan 8.210 nan 0.000 0.458 166 N N 4.762 123.448 118.700 -0.024 0.000 2.482 166 N HA 0.417 5.158 4.740 0.001 0.000 0.279 166 N C -1.539 173.828 175.510 -0.239 0.000 1.182 166 N CA -0.402 52.653 53.050 0.009 0.000 0.969 166 N CB 1.690 40.235 38.487 0.097 0.000 1.201 166 N HN 0.415 nan 8.380 nan 0.000 0.523 167 W N 0.492 121.659 121.300 -0.222 0.000 2.687 167 W HA 0.417 5.078 4.660 0.001 0.000 0.328 167 W C -0.788 175.607 176.519 -0.206 0.000 1.012 167 W CA -0.543 56.686 57.345 -0.194 0.000 1.262 167 W CB 1.038 30.365 29.460 -0.221 0.000 1.331 167 W HN -0.008 nan 8.180 nan 0.000 0.433 168 V N 3.222 123.229 119.914 0.154 0.000 2.732 168 V HA 0.508 4.628 4.120 0.001 0.000 0.310 168 V C -0.171 176.048 176.094 0.209 0.000 1.053 168 V CA -1.385 61.004 62.300 0.149 0.000 0.957 168 V CB 1.874 33.791 31.823 0.156 0.000 1.018 168 V HN 0.354 nan 8.190 nan 0.000 0.452 169 K N 3.045 123.479 120.400 0.057 0.000 2.244 169 K HA 0.569 4.889 4.320 0.001 0.000 0.260 169 K C -0.919 175.631 176.600 -0.083 0.000 0.951 169 K CA -0.548 55.691 56.287 -0.081 0.000 0.826 169 K CB 1.595 34.049 32.500 -0.077 0.000 1.108 169 K HN 0.778 nan 8.250 nan 0.000 0.433 170 Q N 4.251 123.966 119.800 -0.142 0.000 2.310 170 Q HA 0.324 4.665 4.340 0.001 0.000 0.270 170 Q C -1.360 174.559 176.000 -0.134 0.000 1.025 170 Q CA -0.780 54.974 55.803 -0.081 0.000 0.772 170 Q CB 1.566 30.352 28.738 0.081 0.000 1.253 170 Q HN 0.580 nan 8.270 nan 0.000 0.450 171 R N 3.862 124.310 120.500 -0.087 0.000 2.589 171 R HA 0.314 4.655 4.340 0.001 0.000 0.293 171 R C -1.829 174.450 176.300 -0.036 0.000 0.963 171 R CA -1.938 54.122 56.100 -0.067 0.000 0.905 171 R CB 1.243 31.522 30.300 -0.035 0.000 1.144 171 R HN 0.505 nan 8.270 nan 0.000 0.459 172 P HA -0.289 nan 4.420 nan 0.000 0.222 172 P C 0.966 178.267 177.300 0.002 0.000 1.159 172 P CA 1.782 64.876 63.100 -0.011 0.000 0.920 172 P CB 0.186 31.881 31.700 -0.009 0.000 0.793 173 G N -0.904 107.899 108.800 0.005 0.000 2.813 173 G HA2 -0.148 3.812 3.960 0.001 0.000 0.208 173 G HA3 -0.148 3.812 3.960 0.001 0.000 0.208 173 G C 0.305 175.217 174.900 0.020 0.000 1.395 173 G CA 0.429 45.539 45.100 0.017 0.000 0.849 173 G HN 0.287 nan 8.290 nan 0.000 0.617 174 Q N 0.163 119.973 119.800 0.017 0.000 2.524 174 Q HA 0.451 4.791 4.340 0.001 0.000 0.246 174 Q C 1.075 177.066 176.000 -0.014 0.000 1.063 174 Q CA 0.248 56.061 55.803 0.016 0.000 0.945 174 Q CB 0.149 28.902 28.738 0.025 0.000 1.292 174 Q HN 0.446 nan 8.270 nan 0.000 0.518 175 G N 0.166 108.948 108.800 -0.030 0.000 2.467 175 G HA2 0.217 4.178 3.960 0.001 0.000 0.243 175 G HA3 0.217 4.178 3.960 0.001 0.000 0.243 175 G C -0.485 174.301 174.900 -0.190 0.000 1.521 175 G CA -0.652 44.374 45.100 -0.124 0.000 1.055 175 G HN 0.432 nan 8.290 nan 0.000 0.553 176 L N -0.283 120.710 121.223 -0.383 0.000 2.399 176 L HA 0.465 4.806 4.340 0.001 0.000 0.266 176 L C 0.125 176.898 176.870 -0.162 0.000 1.114 176 L CA -0.147 54.421 54.840 -0.453 0.000 0.804 176 L CB 1.135 42.504 42.059 -1.150 0.000 1.146 176 L HN 0.429 nan 8.230 nan 0.000 0.451 177 E N 0.944 121.120 120.200 -0.040 0.000 2.263 177 E HA 0.120 4.471 4.350 0.001 0.000 0.268 177 E C -1.753 174.978 176.600 0.218 0.000 0.884 177 E CA -0.660 55.848 56.400 0.181 0.000 0.766 177 E CB 2.254 32.090 29.700 0.227 0.000 1.196 177 E HN 0.426 nan 8.360 nan 0.000 0.416 178 W N 5.516 126.930 121.300 0.191 0.000 2.356 178 W HA 0.226 4.887 4.660 0.001 0.000 0.311 178 W C 0.066 176.581 176.519 -0.006 0.000 1.328 178 W CA 0.033 57.456 57.345 0.131 0.000 1.251 178 W CB 0.355 29.917 29.460 0.170 0.000 1.280 178 W HN 0.652 nan 8.180 nan 0.000 0.524 179 I N 4.526 124.672 120.570 -0.706 0.000 2.385 179 I HA 0.280 4.451 4.170 0.001 0.000 0.244 179 I C 1.505 176.951 176.117 -1.118 0.000 1.089 179 I CA 1.123 61.895 61.300 -0.881 0.000 1.410 179 I CB -0.349 37.189 38.000 -0.770 0.000 1.117 179 I HN 0.591 nan 8.210 nan 0.000 0.429 180 G N 0.129 107.960 108.800 -1.615 0.000 2.428 180 G HA2 0.353 4.313 3.960 0.001 0.000 0.305 180 G HA3 0.353 4.313 3.960 0.001 0.000 0.305 180 G C -2.056 172.338 174.900 -0.843 0.000 1.260 180 G CA -0.310 43.818 45.100 -1.621 0.000 0.853 180 G HN 0.307 nan 8.290 nan 0.000 0.480 181 N N -1.435 117.096 118.700 -0.281 0.000 3.046 181 N HA 0.751 5.491 4.740 0.001 0.000 0.243 181 N C -1.323 174.338 175.510 0.251 0.000 1.452 181 N CA -0.496 52.654 53.050 0.167 0.000 0.882 181 N CB 1.912 40.642 38.487 0.405 0.000 1.425 181 N HN 1.339 nan 8.380 nan 0.000 0.517 182 I N -1.316 119.523 120.570 0.448 0.000 2.842 182 I HA 0.469 4.639 4.170 0.001 0.000 0.297 182 I C -2.064 174.228 176.117 0.293 0.000 1.380 182 I CA -0.878 60.657 61.300 0.390 0.000 1.018 182 I CB 1.908 40.028 38.000 0.201 0.000 1.311 182 I HN 0.681 nan 8.210 nan 0.000 0.439 183 Y N 8.487 128.696 120.300 -0.152 0.000 2.369 183 Y HA 0.514 5.065 4.550 0.001 0.000 0.337 183 Y C -2.186 173.501 175.900 -0.356 0.000 0.961 183 Y CA -1.868 55.829 58.100 -0.671 0.000 1.186 183 Y CB 1.516 39.197 38.460 -1.298 0.000 1.139 183 Y HN 0.408 nan 8.280 nan 0.000 0.494 184 P HA -0.258 nan 4.420 nan 0.000 0.216 184 P C 1.813 178.933 177.300 -0.300 0.000 1.154 184 P CA 2.183 64.958 63.100 -0.541 0.000 0.865 184 P CB 0.347 31.313 31.700 -1.223 0.000 0.789 185 S N -0.685 114.799 115.700 -0.359 0.000 2.365 185 S HA -0.188 4.282 4.470 0.001 0.000 0.225 185 S C 1.404 176.023 174.600 0.033 0.000 1.039 185 S CA 1.957 60.097 58.200 -0.099 0.000 1.033 185 S CB -0.803 62.408 63.200 0.018 0.000 0.887 185 S HN 0.305 nan 8.310 nan 0.000 0.447 186 D N -2.153 118.311 120.400 0.107 0.000 2.500 186 D HA 0.239 4.880 4.640 0.001 0.000 0.217 186 D C 0.242 176.625 176.300 0.138 0.000 1.159 186 D CA 0.566 54.639 54.000 0.121 0.000 0.828 186 D CB -0.020 40.863 40.800 0.138 0.000 1.039 186 D HN 0.211 nan 8.370 nan 0.000 0.512 187 S N -0.526 115.251 115.700 0.127 0.000 3.490 187 S HA -0.255 4.216 4.470 0.001 0.000 0.301 187 S C -0.127 174.588 174.600 0.190 0.000 1.233 187 S CA 0.013 58.294 58.200 0.135 0.000 0.914 187 S CB -2.693 60.573 63.200 0.110 0.000 1.047 187 S HN 0.642 nan 8.310 nan 0.000 0.602 188 Y N 3.391 123.772 120.300 0.136 0.000 2.569 188 Y HA 0.345 4.896 4.550 0.001 0.000 0.332 188 Y C 0.984 177.056 175.900 0.285 0.000 1.120 188 Y CA 1.113 59.335 58.100 0.203 0.000 1.416 188 Y CB 0.450 39.044 38.460 0.224 0.000 1.210 188 Y HN 0.374 nan 8.280 nan 0.000 0.528 189 T N 2.845 117.364 114.554 -0.059 0.000 2.949 189 T HA 0.577 4.928 4.350 0.001 0.000 0.287 189 T C -0.857 173.825 174.700 -0.030 0.000 1.034 189 T CA -1.124 60.973 62.100 -0.005 0.000 1.018 189 T CB 1.586 70.406 68.868 -0.081 0.000 1.135 189 T HN 0.619 nan 8.240 nan 0.000 0.532 190 N N 0.593 119.246 118.700 -0.078 0.000 2.542 190 N HA 0.339 5.079 4.740 0.001 0.000 0.288 190 N C -1.865 173.549 175.510 -0.161 0.000 1.115 190 N CA -0.393 52.706 53.050 0.082 0.000 0.924 190 N CB 1.824 40.472 38.487 0.268 0.000 1.526 190 N HN 0.664 nan 8.380 nan 0.000 0.515 191 Y N 0.116 120.455 120.300 0.064 0.000 2.602 191 Y HA 0.380 4.931 4.550 0.001 0.000 0.330 191 Y C 0.864 176.840 175.900 0.126 0.000 1.114 191 Y CA -0.929 57.147 58.100 -0.040 0.000 1.182 191 Y CB 1.265 39.721 38.460 -0.006 0.000 1.305 191 Y HN 0.364 nan 8.280 nan 0.000 0.502 192 N N 1.380 120.254 118.700 0.289 0.000 2.455 192 N HA 0.025 4.766 4.740 0.001 0.000 0.280 192 N C 0.503 176.215 175.510 0.336 0.000 1.055 192 N CA -0.295 53.009 53.050 0.424 0.000 0.961 192 N CB 1.617 40.405 38.487 0.500 0.000 1.121 192 N HN 0.775 nan 8.380 nan 0.000 0.476 193 Q N 3.555 123.506 119.800 0.251 0.000 2.248 193 Q HA -0.193 4.147 4.340 0.001 0.000 0.208 193 Q C 1.419 177.463 176.000 0.074 0.000 0.984 193 Q CA 1.726 57.615 55.803 0.143 0.000 0.875 193 Q CB -0.138 28.665 28.738 0.109 0.000 0.910 193 Q HN 0.645 nan 8.270 nan 0.000 0.433 194 K N -0.647 119.795 120.400 0.070 0.000 2.280 194 K HA -0.098 4.223 4.320 0.001 0.000 0.202 194 K C 0.304 176.672 176.600 -0.388 0.000 1.047 194 K CA 1.078 57.276 56.287 -0.148 0.000 0.942 194 K CB 0.013 32.410 32.500 -0.172 0.000 0.739 194 K HN 0.359 nan 8.250 nan 0.000 0.457 195 F N 0.048 120.022 119.950 0.040 0.000 2.682 195 F HA 0.241 4.769 4.527 0.001 0.000 0.308 195 F C 1.451 177.218 175.800 -0.054 0.000 1.093 195 F CA -0.364 57.641 58.000 0.010 0.000 1.244 195 F CB 0.481 39.499 39.000 0.030 0.000 1.052 195 F HN -0.180 nan 8.300 nan 0.000 0.573 196 K N 0.599 121.016 120.400 0.028 0.000 2.107 196 K HA -0.222 4.098 4.320 0.001 0.000 0.211 196 K C 1.003 177.479 176.600 -0.206 0.000 1.049 196 K CA 2.014 58.187 56.287 -0.191 0.000 0.927 196 K CB -0.183 32.229 32.500 -0.146 0.000 0.714 196 K HN 0.314 nan 8.250 nan 0.000 0.452 197 D N -0.309 120.023 120.400 -0.114 0.000 2.348 197 D HA -0.057 4.584 4.640 0.001 0.000 0.211 197 D C 1.675 177.932 176.300 -0.072 0.000 0.998 197 D CA 0.628 54.567 54.000 -0.102 0.000 0.873 197 D CB 0.368 41.119 40.800 -0.082 0.000 0.925 197 D HN 0.111 nan 8.370 nan 0.000 0.524 198 K N 1.129 121.513 120.400 -0.027 0.000 2.078 198 K HA 0.110 4.431 4.320 0.001 0.000 0.203 198 K C 0.506 177.114 176.600 0.014 0.000 1.043 198 K CA 0.458 56.762 56.287 0.028 0.000 0.960 198 K CB 0.316 32.902 32.500 0.144 0.000 0.761 198 K HN -0.040 nan 8.250 nan 0.000 0.448 199 A N -0.415 122.430 122.820 0.042 0.000 2.322 199 A HA 0.591 4.912 4.320 0.001 0.000 0.327 199 A C -0.872 176.719 177.584 0.011 0.000 1.134 199 A CA -0.287 51.742 52.037 -0.014 0.000 0.831 199 A CB 1.437 20.416 19.000 -0.034 0.000 1.288 199 A HN 0.215 nan 8.150 nan 0.000 0.472 200 T N 0.815 115.372 114.554 0.005 0.000 3.109 200 T HA 0.522 4.873 4.350 0.001 0.000 0.311 200 T C -1.613 173.106 174.700 0.033 0.000 1.011 200 T CA -0.439 61.714 62.100 0.087 0.000 1.026 200 T CB 0.141 69.000 68.868 -0.015 0.000 1.047 200 T HN 0.406 nan 8.240 nan 0.000 0.448 201 L N 5.030 126.319 121.223 0.110 0.000 2.309 201 L HA 0.836 5.176 4.340 0.001 0.000 0.282 201 L C 0.935 177.858 176.870 0.089 0.000 1.036 201 L CA -0.030 54.811 54.840 0.001 0.000 0.806 201 L CB 1.584 43.591 42.059 -0.087 0.000 1.220 201 L HN 1.014 nan 8.230 nan 0.000 0.429 202 T N -0.081 114.555 114.554 0.136 0.000 2.787 202 T HA 0.920 5.270 4.350 0.001 0.000 0.297 202 T C -0.663 174.205 174.700 0.281 0.000 1.221 202 T CA -0.593 61.610 62.100 0.172 0.000 1.006 202 T CB 1.695 70.636 68.868 0.122 0.000 1.328 202 T HN 0.600 nan 8.240 nan 0.000 0.509 203 V N -1.854 118.226 119.914 0.277 0.000 3.147 203 V HA 0.849 4.969 4.120 0.001 0.000 0.306 203 V C -1.909 174.374 176.094 0.314 0.000 1.209 203 V CA -0.919 61.597 62.300 0.359 0.000 1.023 203 V CB 2.089 34.130 31.823 0.363 0.000 1.059 203 V HN 1.057 nan 8.190 nan 0.000 0.435 204 D N 1.226 121.819 120.400 0.321 0.000 2.446 204 D HA 0.411 5.051 4.640 0.001 0.000 0.251 204 D C 0.673 177.063 176.300 0.151 0.000 1.137 204 D CA -0.374 53.758 54.000 0.219 0.000 0.890 204 D CB 1.743 42.703 40.800 0.267 0.000 1.071 204 D HN 0.657 nan 8.370 nan 0.000 0.528 205 K N 0.598 121.109 120.400 0.185 0.000 2.209 205 K HA -0.111 4.210 4.320 0.001 0.000 0.204 205 K C 1.825 178.463 176.600 0.062 0.000 1.048 205 K CA 1.091 57.490 56.287 0.187 0.000 0.940 205 K CB 0.179 32.775 32.500 0.160 0.000 0.729 205 K HN 0.388 nan 8.250 nan 0.000 0.451 206 S N 0.391 116.115 115.700 0.040 0.000 2.423 206 S HA -0.089 4.381 4.470 0.001 0.000 0.231 206 S C 1.599 176.179 174.600 -0.034 0.000 1.014 206 S CA 1.305 59.509 58.200 0.007 0.000 0.965 206 S CB -0.042 63.168 63.200 0.016 0.000 0.785 206 S HN 0.215 nan 8.310 nan 0.000 0.495 207 S N -0.600 115.063 115.700 -0.062 0.000 2.855 207 S HA 0.431 4.902 4.470 0.001 0.000 0.249 207 S C 0.258 174.690 174.600 -0.280 0.000 1.033 207 S CA 0.018 58.146 58.200 -0.120 0.000 1.038 207 S CB -0.176 62.989 63.200 -0.057 0.000 0.960 207 S HN 0.333 nan 8.310 nan 0.000 0.548 208 S N 1.379 116.826 115.700 -0.423 0.000 3.477 208 S HA -0.130 4.340 4.470 0.001 0.000 0.371 208 S C -0.061 173.835 174.600 -1.174 0.000 0.965 208 S CA 1.110 58.685 58.200 -1.043 0.000 1.239 208 S CB -1.808 60.930 63.200 -0.770 0.000 0.918 208 S HN 0.804 nan 8.310 nan 0.000 0.498 209 T N 1.505 115.592 114.554 -0.778 0.000 2.841 209 T HA 0.672 5.023 4.350 0.001 0.000 0.285 209 T C 0.083 174.593 174.700 -0.317 0.000 0.991 209 T CA 0.029 61.797 62.100 -0.553 0.000 0.966 209 T CB 1.785 70.374 68.868 -0.466 0.000 0.962 209 T HN 0.519 nan 8.240 nan 0.000 0.438 210 A N 3.131 125.859 122.820 -0.152 0.000 2.304 210 A HA 0.834 5.154 4.320 0.001 0.000 0.301 210 A C -1.389 176.203 177.584 0.014 0.000 1.132 210 A CA -0.467 51.672 52.037 0.170 0.000 0.819 210 A CB 0.462 19.675 19.000 0.356 0.000 1.094 210 A HN 0.805 nan 8.150 nan 0.000 0.492 211 Y N -0.159 120.339 120.300 0.331 0.000 2.512 211 Y HA 0.628 5.178 4.550 0.001 0.000 0.348 211 Y C -0.066 175.761 175.900 -0.121 0.000 0.990 211 Y CA -0.567 57.634 58.100 0.168 0.000 1.033 211 Y CB 2.451 40.945 38.460 0.056 0.000 1.259 211 Y HN 0.712 nan 8.280 nan 0.000 0.461 212 M N 3.239 122.670 119.600 -0.282 0.000 2.204 212 M HA 0.395 4.875 4.480 0.001 0.000 0.293 212 M C -1.701 174.358 176.300 -0.401 0.000 0.994 212 M CA -0.439 54.448 55.300 -0.689 0.000 0.925 212 M CB 1.584 33.181 32.600 -1.672 0.000 1.577 212 M HN 0.787 nan 8.290 nan 0.000 0.439 213 Q N 4.619 124.252 119.800 -0.277 0.000 2.271 213 Q HA 0.623 4.964 4.340 0.001 0.000 0.258 213 Q C -1.866 174.006 176.000 -0.214 0.000 0.936 213 Q CA -0.585 55.097 55.803 -0.201 0.000 0.909 213 Q CB 1.530 30.189 28.738 -0.131 0.000 1.253 213 Q HN 0.796 nan 8.270 nan 0.000 0.440 214 L N 2.437 123.536 121.223 -0.207 0.000 2.334 214 L HA 0.596 4.937 4.340 0.001 0.000 0.276 214 L C -0.371 176.435 176.870 -0.107 0.000 1.014 214 L CA -0.629 54.108 54.840 -0.172 0.000 0.815 214 L CB 2.021 43.941 42.059 -0.232 0.000 1.268 214 L HN 0.740 nan 8.230 nan 0.000 0.428 215 S N -0.520 115.138 115.700 -0.071 0.000 2.632 215 S HA 0.550 5.021 4.470 0.001 0.000 0.289 215 S C -0.274 174.304 174.600 -0.037 0.000 1.115 215 S CA -0.734 57.433 58.200 -0.055 0.000 0.889 215 S CB 1.812 64.978 63.200 -0.057 0.000 1.116 215 S HN 0.572 nan 8.310 nan 0.000 0.486 216 S N 0.328 116.008 115.700 -0.032 0.000 3.572 216 S HA -0.124 4.347 4.470 0.001 0.000 0.394 216 S C 0.015 174.607 174.600 -0.013 0.000 0.923 216 S CA 0.148 58.334 58.200 -0.023 0.000 1.291 216 S CB -1.920 61.264 63.200 -0.025 0.000 0.914 216 S HN 0.657 nan 8.310 nan 0.000 0.545 217 L N 1.689 122.905 121.223 -0.011 0.000 2.426 217 L HA 0.470 4.811 4.340 0.001 0.000 0.271 217 L C 1.105 177.981 176.870 0.010 0.000 1.169 217 L CA 0.288 55.130 54.840 0.004 0.000 0.836 217 L CB 0.744 42.804 42.059 0.002 0.000 1.112 217 L HN 0.617 nan 8.230 nan 0.000 0.465 218 T N -2.230 112.338 114.554 0.023 0.000 2.883 218 T HA 0.235 4.586 4.350 0.001 0.000 0.296 218 T C 0.796 175.514 174.700 0.031 0.000 1.117 218 T CA -0.577 61.535 62.100 0.020 0.000 1.006 218 T CB 1.600 70.475 68.868 0.013 0.000 1.191 218 T HN 0.411 nan 8.240 nan 0.000 0.508 219 S N 0.327 116.042 115.700 0.024 0.000 2.423 219 S HA -0.158 4.312 4.470 0.001 0.000 0.238 219 S C 1.688 176.309 174.600 0.036 0.000 1.028 219 S CA 1.779 59.995 58.200 0.027 0.000 1.000 219 S CB -0.543 62.667 63.200 0.018 0.000 0.797 219 S HN 0.845 nan 8.310 nan 0.000 0.487 220 E N 1.104 121.327 120.200 0.037 0.000 2.268 220 E HA -0.084 4.267 4.350 0.001 0.000 0.195 220 E C 1.135 177.785 176.600 0.083 0.000 0.995 220 E CA 0.697 57.125 56.400 0.047 0.000 0.836 220 E CB -0.124 29.597 29.700 0.034 0.000 0.763 220 E HN 0.348 nan 8.360 nan 0.000 0.491 221 D N -0.433 120.027 120.400 0.100 0.000 2.363 221 D HA 0.010 4.651 4.640 0.001 0.000 0.220 221 D C -0.186 176.227 176.300 0.188 0.000 0.994 221 D CA 0.296 54.400 54.000 0.173 0.000 0.890 221 D CB 0.073 40.957 40.800 0.139 0.000 0.906 221 D HN -0.065 nan 8.370 nan 0.000 0.530 222 S N 0.544 116.304 115.700 0.101 0.000 2.465 222 S HA 0.504 4.975 4.470 0.001 0.000 0.280 222 S C 0.276 174.878 174.600 0.004 0.000 1.232 222 S CA -0.305 57.936 58.200 0.068 0.000 1.066 222 S CB 1.048 64.269 63.200 0.036 0.000 0.929 222 S HN 0.333 nan 8.310 nan 0.000 0.494 223 A N 3.295 126.082 122.820 -0.055 0.000 2.410 223 A HA 0.618 4.939 4.320 0.001 0.000 0.300 223 A C -1.500 175.867 177.584 -0.362 0.000 1.077 223 A CA -0.682 51.202 52.037 -0.255 0.000 0.610 223 A CB 0.551 19.292 19.000 -0.431 0.000 1.371 223 A HN 0.500 nan 8.150 nan 0.000 0.510 224 V N 0.811 120.456 119.914 -0.449 0.000 2.394 224 V HA 0.488 4.609 4.120 0.001 0.000 0.282 224 V C -1.325 174.381 176.094 -0.647 0.000 1.031 224 V CA -0.048 61.981 62.300 -0.452 0.000 0.881 224 V CB 0.764 32.307 31.823 -0.466 0.000 0.982 224 V HN 0.638 nan 8.190 nan 0.000 0.451 225 Y N 4.637 124.799 120.300 -0.229 0.000 2.334 225 Y HA 0.594 5.145 4.550 0.001 0.000 0.336 225 Y C -0.156 175.693 175.900 -0.084 0.000 0.960 225 Y CA -0.448 57.617 58.100 -0.059 0.000 1.164 225 Y CB 1.241 39.746 38.460 0.075 0.000 1.155 225 Y HN 0.495 nan 8.280 nan 0.000 0.478 226 F N 2.463 122.558 119.950 0.241 0.000 2.440 226 F HA 0.627 5.154 4.527 0.001 0.000 0.328 226 F C 0.287 176.012 175.800 -0.125 0.000 1.070 226 F CA -1.059 57.007 58.000 0.111 0.000 1.011 226 F CB 1.149 40.281 39.000 0.221 0.000 1.226 226 F HN 0.503 nan 8.300 nan 0.000 0.491 227 c N 0.989 119.455 118.600 -0.224 0.000 2.634 227 c HA 1.015 5.586 4.570 0.001 0.000 0.313 227 c C -0.618 173.177 174.090 -0.491 0.000 1.198 227 c CA -0.802 55.024 56.329 -0.837 0.000 1.605 227 c CB 0.493 42.142 42.510 -1.434 0.000 2.196 227 c HN 1.162 nan 8.230 nan 0.000 0.486 228 A N 3.016 125.511 122.820 -0.542 0.000 2.604 228 A HA 0.864 5.185 4.320 0.001 0.000 0.295 228 A C -0.878 176.543 177.584 -0.272 0.000 1.067 228 A CA -0.703 51.043 52.037 -0.484 0.000 0.683 228 A CB 1.244 19.565 19.000 -1.132 0.000 1.281 228 A HN 0.986 nan 8.150 nan 0.000 0.407 229 R N 0.136 120.563 120.500 -0.121 0.000 2.705 229 R HA 0.341 4.682 4.340 0.001 0.000 0.246 229 R C -0.552 175.804 176.300 0.092 0.000 1.142 229 R CA -0.708 55.408 56.100 0.027 0.000 1.114 229 R CB 0.910 31.179 30.300 -0.053 0.000 1.256 229 R HN 0.814 nan 8.270 nan 0.000 0.536 230 W N 1.261 122.567 121.300 0.011 0.000 2.489 230 W HA 0.029 4.689 4.660 0.001 0.000 0.327 230 W C 0.258 176.798 176.519 0.035 0.000 1.436 230 W CA 1.122 58.467 57.345 -0.001 0.000 1.315 230 W CB 0.386 29.848 29.460 0.003 0.000 1.373 230 W HN 0.947 nan 8.180 nan 0.000 0.557 231 G N 4.579 113.037 108.800 -0.569 0.000 2.179 231 G HA2 -0.381 3.580 3.960 0.001 0.000 0.257 231 G HA3 -0.381 3.580 3.960 0.001 0.000 0.257 231 G C -0.923 173.961 174.900 -0.028 0.000 1.010 231 G CA 0.451 45.287 45.100 -0.441 0.000 0.736 231 G HN 0.824 nan 8.290 nan 0.000 0.513 232 Y N -1.108 119.164 120.300 -0.047 0.000 2.278 232 Y HA 0.502 5.053 4.550 0.001 0.000 0.328 232 Y C -0.739 175.182 175.900 0.035 0.000 1.166 232 Y CA -1.764 56.345 58.100 0.015 0.000 1.211 232 Y CB 0.473 38.892 38.460 -0.069 0.000 1.167 232 Y HN 0.154 nan 8.280 nan 0.000 0.434 233 W N 3.855 124.898 121.300 -0.428 0.000 2.375 233 W HA 0.676 5.337 4.660 0.001 0.000 0.336 233 W C 0.795 177.174 176.519 -0.233 0.000 1.160 233 W CA -0.109 57.065 57.345 -0.285 0.000 1.266 233 W CB 1.115 30.350 29.460 -0.375 0.000 1.195 233 W HN 0.720 nan 8.180 nan 0.000 0.599 234 G N 0.334 109.245 108.800 0.185 0.000 2.588 234 G HA2 0.125 4.086 3.960 0.001 0.000 0.278 234 G HA3 0.125 4.086 3.960 0.001 0.000 0.278 234 G C 0.233 175.296 174.900 0.272 0.000 1.307 234 G CA -0.437 44.773 45.100 0.183 0.000 1.016 234 G HN 0.594 nan 8.290 nan 0.000 0.503 235 Q N -0.614 119.298 119.800 0.186 0.000 2.398 235 Q HA 0.247 4.588 4.340 0.001 0.000 0.204 235 Q C 1.255 177.330 176.000 0.125 0.000 0.932 235 Q CA 0.548 56.454 55.803 0.172 0.000 0.916 235 Q CB 0.266 29.054 28.738 0.083 0.000 1.024 235 Q HN 0.991 nan 8.270 nan 0.000 0.504 236 G N 0.842 109.670 108.800 0.046 0.000 2.746 236 G HA2 -0.203 3.758 3.960 0.001 0.000 0.685 236 G HA3 -0.203 3.758 3.960 0.001 0.000 0.685 236 G C -0.678 174.134 174.900 -0.146 0.000 1.350 236 G CA -0.179 44.759 45.100 -0.270 0.000 0.837 236 G HN 0.107 nan 8.290 nan 0.000 0.564 237 T N -0.627 113.849 114.554 -0.129 0.000 2.912 237 T HA 0.583 4.933 4.350 0.001 0.000 0.299 237 T C -0.778 173.905 174.700 -0.027 0.000 1.052 237 T CA -0.239 61.846 62.100 -0.026 0.000 0.996 237 T CB 1.316 70.223 68.868 0.065 0.000 1.070 237 T HN 1.707 nan 8.240 nan 0.000 0.465 238 L N 6.216 127.426 121.223 -0.021 0.000 2.257 238 L HA 0.751 5.092 4.340 0.001 0.000 0.290 238 L C -1.037 175.863 176.870 0.048 0.000 1.044 238 L CA -0.194 54.637 54.840 -0.016 0.000 0.810 238 L CB 0.898 42.935 42.059 -0.036 0.000 1.193 238 L HN 0.465 nan 8.230 nan 0.000 0.425 239 V N 4.483 124.463 119.914 0.109 0.000 2.435 239 V HA 0.581 4.701 4.120 0.001 0.000 0.290 239 V C 0.053 176.199 176.094 0.086 0.000 1.030 239 V CA -0.357 62.018 62.300 0.124 0.000 0.881 239 V CB 1.779 33.731 31.823 0.214 0.000 0.983 239 V HN 0.862 nan 8.190 nan 0.000 0.445 240 T N 4.231 118.817 114.554 0.053 0.000 2.841 240 T HA 0.529 4.879 4.350 0.001 0.000 0.285 240 T C -0.588 174.130 174.700 0.031 0.000 0.991 240 T CA -0.351 61.770 62.100 0.035 0.000 0.966 240 T CB 1.597 70.476 68.868 0.019 0.000 0.962 240 T HN 0.332 nan 8.240 nan 0.000 0.438 241 V N 3.160 123.093 119.914 0.032 0.000 2.398 241 V HA 0.799 4.920 4.120 0.001 0.000 0.286 241 V C 0.021 176.125 176.094 0.016 0.000 1.026 241 V CA -0.414 61.900 62.300 0.024 0.000 0.868 241 V CB 1.440 33.281 31.823 0.029 0.000 0.982 241 V HN 0.968 nan 8.190 nan 0.000 0.443 242 S N 2.018 117.724 115.700 0.011 0.000 2.567 242 S HA 0.957 5.428 4.470 0.001 0.000 0.270 242 S C -0.559 174.044 174.600 0.005 0.000 1.152 242 S CA 0.042 58.247 58.200 0.008 0.000 0.835 242 S CB 2.158 65.362 63.200 0.007 0.000 1.115 242 S HN 1.399 nan 8.310 nan 0.000 0.459 243 A N 0.000 122.822 122.820 0.003 0.000 2.254 243 A HA 0.000 4.321 4.320 0.001 0.000 0.244 243 A CA 0.000 nan 52.037 nan 0.000 0.836 243 A CB 0.000 19.001 19.000 0.001 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486