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 3ono_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXKIALXXE NSQAAKNAXV AGELNSVAGG LGHDVFNVGX TDENDHHLTY DATA SEQUENCE IHLGIXASIL LNSKAVDFVV TGCGTGQGAL XSCNLHPGVV CGYCLEPSDA DATA SEQUENCE FLFNQINNGN AISLAFAKGF GWAGELNVRY IFEKAFTGKR GEGYPIERAA DATA SEQUENCE PQQANAAILN NVKAAVAKDV VEGLRAIDQE LVKTAVGSTQ FQECFFAHCQ DATA SEQUENCE VPEIAEYVKS LL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.596 175.510 0.143 0.000 1.280 -1 N CA 0.000 53.099 53.050 0.082 0.000 0.885 -1 N CB 0.000 38.542 38.487 0.091 0.000 1.341 3 I N 2.140 122.760 120.570 0.083 0.000 2.406 3 I HA 0.494 4.658 4.170 -0.011 0.000 0.290 3 I C -0.220 175.981 176.117 0.142 0.000 0.999 3 I CA -0.852 60.466 61.300 0.030 0.000 1.124 3 I CB 1.949 39.776 38.000 -0.288 0.000 1.289 3 I HN 0.618 nan 8.210 nan 0.000 0.441 4 A N 6.649 129.550 122.820 0.134 0.000 2.276 4 A HA 0.688 5.002 4.320 -0.011 0.000 0.316 4 A C -0.680 176.982 177.584 0.130 0.000 1.229 4 A CA -0.385 51.737 52.037 0.141 0.000 0.851 4 A CB 0.996 20.042 19.000 0.077 0.000 1.165 4 A HN 0.635 nan 8.150 nan 0.000 0.513 9 N N 0.325 118.936 118.700 -0.149 0.000 2.166 9 N HA -0.222 4.512 4.740 -0.011 0.000 0.186 9 N C 1.388 176.875 175.510 -0.039 0.000 1.019 9 N CA 2.056 55.009 53.050 -0.163 0.000 0.856 9 N CB -0.282 38.004 38.487 -0.335 0.000 0.993 9 N HN 0.483 nan 8.380 nan 0.000 0.426 10 S N -1.107 114.597 115.700 0.007 0.000 2.423 10 S HA -0.093 4.371 4.470 -0.011 0.000 0.231 10 S C 1.403 176.012 174.600 0.014 0.000 1.014 10 S CA 0.645 58.864 58.200 0.033 0.000 0.965 10 S CB -0.172 63.068 63.200 0.066 0.000 0.785 10 S HN 0.313 nan 8.310 nan 0.000 0.495 11 Q N 0.061 119.862 119.800 0.002 0.000 2.179 11 Q HA 0.504 4.837 4.340 -0.011 0.000 0.213 11 Q C 1.700 177.629 176.000 -0.119 0.000 0.833 11 Q CA 0.550 56.324 55.803 -0.048 0.000 0.990 11 Q CB 0.189 28.929 28.738 0.003 0.000 1.132 11 Q HN 0.640 nan 8.270 nan 0.000 0.493 12 A N 1.017 123.789 122.820 -0.080 0.000 1.972 12 A HA -0.053 4.260 4.320 -0.011 0.000 0.219 12 A C 2.200 179.734 177.584 -0.084 0.000 1.169 12 A CA 1.604 53.590 52.037 -0.084 0.000 0.635 12 A CB -0.297 18.669 19.000 -0.058 0.000 0.810 12 A HN 0.336 nan 8.150 nan 0.000 0.446 13 A N -0.297 122.480 122.820 -0.072 0.000 2.019 13 A HA -0.142 4.171 4.320 -0.011 0.000 0.219 13 A C 1.976 179.506 177.584 -0.089 0.000 1.164 13 A CA 1.735 53.737 52.037 -0.059 0.000 0.644 13 A CB -0.323 18.654 19.000 -0.040 0.000 0.805 13 A HN 0.539 nan 8.150 nan 0.000 0.449 14 K N -0.278 120.028 120.400 -0.155 0.000 2.404 14 K HA 0.031 4.345 4.320 -0.011 0.000 0.194 14 K C 1.614 178.078 176.600 -0.227 0.000 1.023 14 K CA 0.225 56.383 56.287 -0.214 0.000 1.094 14 K CB -0.074 32.210 32.500 -0.361 0.000 0.841 14 K HN 0.567 nan 8.250 nan 0.000 0.523 15 N N 1.748 120.337 118.700 -0.186 0.000 2.104 15 N HA -0.128 4.606 4.740 -0.011 0.000 0.190 15 N C 0.690 176.155 175.510 -0.074 0.000 1.024 15 N CA 0.728 53.689 53.050 -0.148 0.000 0.853 15 N CB 0.085 38.515 38.487 -0.095 0.000 1.008 15 N HN 0.106 nan 8.380 nan 0.000 0.424 19 A N 1.025 123.898 122.820 0.088 0.000 1.908 19 A HA -0.004 4.310 4.320 -0.011 0.000 0.218 19 A C 2.213 179.839 177.584 0.070 0.000 1.181 19 A CA 2.696 54.770 52.037 0.061 0.000 0.627 19 A CB -1.100 17.913 19.000 0.022 0.000 0.818 19 A HN 0.854 nan 8.150 nan 0.000 0.445 20 G N -0.297 108.549 108.800 0.075 0.000 2.491 20 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.218 20 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.218 20 G C 1.403 176.374 174.900 0.119 0.000 1.180 20 G CA 1.076 46.221 45.100 0.075 0.000 0.774 20 G HN 0.517 nan 8.290 nan 0.000 0.562 21 E N 0.037 120.353 120.200 0.193 0.000 2.072 21 E HA -0.067 4.277 4.350 -0.011 0.000 0.191 21 E C 2.516 179.336 176.600 0.366 0.000 0.985 21 E CA 0.542 57.113 56.400 0.285 0.000 0.801 21 E CB -0.429 29.464 29.700 0.323 0.000 0.750 21 E HN 0.377 nan 8.360 nan 0.000 0.452 22 L N 1.987 123.392 121.223 0.303 0.000 2.027 22 L HA -0.112 4.221 4.340 -0.011 0.000 0.206 22 L C 1.753 178.588 176.870 -0.058 0.000 1.074 22 L CA 1.586 56.383 54.840 -0.073 0.000 0.745 22 L CB -0.597 41.252 42.059 -0.350 0.000 0.898 22 L HN -0.011 nan 8.230 nan 0.000 0.433 23 N N -0.936 117.754 118.700 -0.017 0.000 2.120 23 N HA -0.196 4.538 4.740 -0.011 0.000 0.188 23 N C 2.039 177.552 175.510 0.005 0.000 1.024 23 N CA 1.503 54.533 53.050 -0.033 0.000 0.852 23 N CB -0.322 38.149 38.487 -0.026 0.000 1.003 23 N HN 0.450 nan 8.380 nan 0.000 0.424 24 S N 0.369 116.101 115.700 0.053 0.000 2.351 24 S HA -0.082 4.382 4.470 -0.011 0.000 0.220 24 S C 2.110 176.763 174.600 0.089 0.000 1.035 24 S CA 1.384 59.626 58.200 0.069 0.000 1.031 24 S CB -0.331 62.925 63.200 0.093 0.000 0.928 24 S HN 0.071 nan 8.310 nan 0.000 0.433 25 V N 1.828 121.831 119.914 0.148 0.000 2.255 25 V HA 0.015 4.129 4.120 -0.011 0.000 0.243 25 V C 2.910 179.097 176.094 0.154 0.000 1.038 25 V CA 1.755 64.169 62.300 0.191 0.000 1.008 25 V CB -1.359 30.664 31.823 0.334 0.000 0.645 25 V HN 0.613 nan 8.190 nan 0.000 0.449 26 A N 0.395 123.271 122.820 0.095 0.000 1.929 26 A HA 0.007 4.321 4.320 -0.011 0.000 0.216 26 A C 2.359 179.966 177.584 0.038 0.000 1.176 26 A CA 1.700 53.770 52.037 0.055 0.000 0.628 26 A CB -1.162 17.636 19.000 -0.338 0.000 0.816 26 A HN 0.531 nan 8.150 nan 0.000 0.444 27 G N -0.307 108.479 108.800 -0.024 0.000 2.418 27 G HA2 0.006 3.960 3.960 -0.011 0.000 0.217 27 G HA3 0.006 3.960 3.960 -0.011 0.000 0.217 27 G C 1.514 176.392 174.900 -0.037 0.000 1.158 27 G CA 1.187 46.259 45.100 -0.046 0.000 0.771 27 G HN 0.692 nan 8.290 nan 0.000 0.545 28 G N 0.544 109.343 108.800 -0.003 0.000 2.448 28 G HA2 -0.072 3.882 3.960 -0.011 0.000 0.219 28 G HA3 -0.072 3.882 3.960 -0.011 0.000 0.219 28 G C 1.549 176.435 174.900 -0.024 0.000 1.127 28 G CA 0.375 45.473 45.100 -0.003 0.000 0.766 28 G HN 0.437 nan 8.290 nan 0.000 0.552 29 L N 0.184 121.390 121.223 -0.028 0.000 2.612 29 L HA 0.299 4.633 4.340 -0.011 0.000 0.230 29 L C 1.923 178.605 176.870 -0.312 0.000 1.140 29 L CA 0.447 55.226 54.840 -0.101 0.000 0.896 29 L CB 0.209 42.274 42.059 0.010 0.000 1.065 29 L HN 0.344 nan 8.230 nan 0.000 0.447 30 G N -1.179 107.472 108.800 -0.248 0.000 2.157 30 G HA2 -0.212 3.742 3.960 -0.011 0.000 0.239 30 G HA3 -0.212 3.742 3.960 -0.011 0.000 0.239 30 G C 0.207 174.932 174.900 -0.291 0.000 0.982 30 G CA -0.444 44.504 45.100 -0.255 0.000 0.650 30 G HN 0.371 nan 8.290 nan 0.000 0.527 31 H N 0.815 119.823 119.070 -0.103 0.000 2.505 31 H HA 0.432 4.981 4.556 -0.010 0.000 0.355 31 H C -0.525 174.705 175.328 -0.162 0.000 1.179 31 H CA -0.100 55.861 56.048 -0.145 0.000 1.343 31 H CB 0.903 30.516 29.762 -0.248 0.000 1.501 31 H HN 0.176 nan 8.280 nan 0.000 0.569 32 D N 1.755 122.145 120.400 -0.017 0.000 2.280 32 D HA 0.221 4.854 4.640 -0.011 0.000 0.236 32 D C -0.284 175.875 176.300 -0.236 0.000 1.082 32 D CA -0.381 53.526 54.000 -0.154 0.000 0.834 32 D CB 1.951 42.690 40.800 -0.101 0.000 1.100 32 D HN 0.089 nan 8.370 nan 0.000 0.486 33 V N 3.345 123.024 119.914 -0.392 0.000 2.459 33 V HA 0.462 4.576 4.120 -0.011 0.000 0.295 33 V C -0.412 175.379 176.094 -0.505 0.000 1.029 33 V CA -0.697 61.413 62.300 -0.316 0.000 0.874 33 V CB 0.972 32.655 31.823 -0.233 0.000 0.985 33 V HN 0.318 nan 8.190 nan 0.000 0.438 34 F N 2.540 122.446 119.950 -0.074 0.000 2.507 34 F HA 0.447 4.967 4.527 -0.012 0.000 0.325 34 F C 0.380 176.171 175.800 -0.016 0.000 1.116 34 F CA -0.520 57.458 58.000 -0.037 0.000 0.930 34 F CB 1.591 40.567 39.000 -0.040 0.000 1.146 34 F HN 0.434 nan 8.300 nan 0.000 0.447 35 N N 2.566 121.355 118.700 0.149 0.000 2.621 35 N HA 0.341 5.075 4.740 -0.011 0.000 0.237 35 N C 0.208 175.798 175.510 0.133 0.000 0.997 35 N CA -0.224 52.889 53.050 0.106 0.000 0.918 35 N CB 1.181 39.700 38.487 0.053 0.000 1.122 35 N HN 0.624 nan 8.380 nan 0.000 0.510 36 V N 0.787 120.794 119.914 0.155 0.000 3.661 36 V HA 0.488 4.601 4.120 -0.011 0.000 0.271 36 V C 1.031 177.241 176.094 0.193 0.000 1.315 36 V CA 0.110 62.523 62.300 0.189 0.000 1.072 36 V CB -0.000 31.950 31.823 0.211 0.000 0.830 36 V HN 0.374 nan 8.190 nan 0.000 0.443 40 D N -0.044 120.354 120.400 -0.004 0.000 2.713 40 D HA 0.362 4.995 4.640 -0.011 0.000 0.306 40 D C 0.389 176.686 176.300 -0.005 0.000 1.299 40 D CA -0.755 53.239 54.000 -0.010 0.000 0.823 40 D CB 0.320 41.119 40.800 -0.001 0.000 1.353 40 D HN -0.030 nan 8.370 nan 0.000 0.447 41 E N -1.057 119.143 120.200 -0.001 0.000 2.338 41 E HA -0.057 4.287 4.350 -0.011 0.000 0.197 41 E C 0.614 177.234 176.600 0.033 0.000 1.007 41 E CA 0.646 57.053 56.400 0.012 0.000 0.849 41 E CB -0.111 29.599 29.700 0.015 0.000 0.774 41 E HN 0.275 nan 8.360 nan 0.000 0.506 42 N N 0.963 119.680 118.700 0.029 0.000 2.336 42 N HA -0.037 4.697 4.740 -0.011 0.000 0.189 42 N C 0.087 175.624 175.510 0.046 0.000 1.113 42 N CA 0.237 53.309 53.050 0.037 0.000 0.858 42 N CB 0.233 38.736 38.487 0.028 0.000 0.970 42 N HN 0.132 nan 8.380 nan 0.000 0.471 43 D N 0.192 120.618 120.400 0.044 0.000 2.377 43 D HA -0.056 4.577 4.640 -0.011 0.000 0.245 43 D C 0.073 176.425 176.300 0.088 0.000 1.196 43 D CA -0.241 53.797 54.000 0.064 0.000 0.962 43 D CB 0.502 41.334 40.800 0.054 0.000 1.127 43 D HN 0.127 nan 8.370 nan 0.000 0.471 44 H N 1.325 120.402 119.070 0.013 0.000 3.231 44 H HA -0.105 4.445 4.556 -0.011 0.000 0.280 44 H C -0.120 175.207 175.328 -0.002 0.000 0.901 44 H CA 0.686 56.736 56.048 0.004 0.000 1.414 44 H CB -0.114 29.637 29.762 -0.018 0.000 1.433 44 H HN 0.259 nan 8.280 nan 0.000 0.549 45 H N 6.538 125.330 119.070 -0.464 0.000 2.722 45 H HA 0.266 4.816 4.556 -0.010 0.000 0.328 45 H C -0.659 174.417 175.328 -0.421 0.000 1.067 45 H CA -0.101 55.753 56.048 -0.322 0.000 1.447 45 H CB 0.368 29.995 29.762 -0.224 0.000 1.469 45 H HN 0.592 nan 8.280 nan 0.000 0.544 46 L N 3.677 124.568 121.223 -0.552 0.000 2.409 46 L HA 0.292 4.626 4.340 -0.011 0.000 0.262 46 L C 0.412 177.193 176.870 -0.148 0.000 0.992 46 L CA -0.857 53.828 54.840 -0.259 0.000 0.817 46 L CB 2.464 44.443 42.059 -0.134 0.000 1.350 46 L HN 0.655 nan 8.230 nan 0.000 0.411 47 T N -3.203 111.490 114.554 0.231 0.000 2.905 47 T HA 0.304 4.648 4.350 -0.011 0.000 0.283 47 T C 0.847 175.533 174.700 -0.023 0.000 1.031 47 T CA -0.436 61.651 62.100 -0.022 0.000 1.002 47 T CB 0.872 69.615 68.868 -0.207 0.000 1.200 47 T HN 0.562 nan 8.240 nan 0.000 0.560 48 Y N 0.160 120.461 120.300 0.001 0.000 2.497 48 Y HA 0.145 4.691 4.550 -0.006 0.000 0.292 48 Y C 1.739 177.624 175.900 -0.025 0.000 1.137 48 Y CA 0.222 58.325 58.100 0.005 0.000 1.285 48 Y CB -1.016 37.452 38.460 0.012 0.000 0.991 48 Y HN 0.345 nan 8.280 nan 0.000 0.556 49 I N 1.240 121.597 120.570 -0.356 0.000 2.202 49 I HA -0.248 3.916 4.170 -0.011 0.000 0.242 49 I C 2.095 178.103 176.117 -0.183 0.000 1.091 49 I CA 1.577 62.713 61.300 -0.274 0.000 1.368 49 I CB -1.493 36.214 38.000 -0.489 0.000 1.058 49 I HN 0.372 nan 8.210 nan 0.000 0.410 50 H N 0.589 119.627 119.070 -0.055 0.000 2.387 50 H HA -0.066 4.483 4.556 -0.011 0.000 0.299 50 H C 2.353 177.657 175.328 -0.041 0.000 1.090 50 H CA 0.918 56.929 56.048 -0.061 0.000 1.332 50 H CB -0.189 29.519 29.762 -0.091 0.000 1.386 50 H HN 0.201 nan 8.280 nan 0.000 0.516 51 L N -0.113 121.177 121.223 0.111 0.000 2.012 51 L HA -0.173 4.161 4.340 -0.011 0.000 0.210 51 L C 2.822 179.730 176.870 0.063 0.000 1.073 51 L CA 1.299 56.197 54.840 0.097 0.000 0.748 51 L CB -0.836 41.303 42.059 0.134 0.000 0.891 51 L HN 0.451 nan 8.230 nan 0.000 0.431 52 G N 0.224 109.080 108.800 0.092 0.000 2.418 52 G HA2 -0.112 3.842 3.960 -0.011 0.000 0.217 52 G HA3 -0.112 3.842 3.960 -0.011 0.000 0.217 52 G C 0.984 175.751 174.900 -0.222 0.000 1.158 52 G CA 0.242 45.395 45.100 0.088 0.000 0.771 52 G HN 0.152 nan 8.290 nan 0.000 0.545 56 S N 0.325 115.913 115.700 -0.188 0.000 2.356 56 S HA -0.109 4.354 4.470 -0.011 0.000 0.223 56 S C 1.907 176.479 174.600 -0.046 0.000 1.032 56 S CA 1.789 59.890 58.200 -0.165 0.000 1.005 56 S CB -0.509 62.466 63.200 -0.375 0.000 0.867 56 S HN 0.464 nan 8.310 nan 0.000 0.449 57 I N 1.123 121.676 120.570 -0.027 0.000 2.226 57 I HA -0.164 3.999 4.170 -0.011 0.000 0.245 57 I C 2.195 178.383 176.117 0.119 0.000 1.100 57 I CA 1.108 62.436 61.300 0.047 0.000 1.374 57 I CB -0.303 37.705 38.000 0.013 0.000 1.057 57 I HN 0.313 nan 8.210 nan 0.000 0.413 58 L N -0.130 121.157 121.223 0.106 0.000 2.109 58 L HA -0.168 4.166 4.340 -0.011 0.000 0.207 58 L C 2.431 179.321 176.870 0.034 0.000 1.086 58 L CA 1.137 56.018 54.840 0.068 0.000 0.760 58 L CB -0.386 41.675 42.059 0.004 0.000 0.910 58 L HN 0.253 nan 8.230 nan 0.000 0.437 59 L N -0.619 120.618 121.223 0.024 0.000 2.095 59 L HA -0.095 4.239 4.340 -0.011 0.000 0.204 59 L C 2.255 179.141 176.870 0.027 0.000 1.080 59 L CA 0.779 55.627 54.840 0.013 0.000 0.759 59 L CB -0.470 41.589 42.059 -0.000 0.000 0.914 59 L HN 0.286 nan 8.230 nan 0.000 0.439 60 N N -0.282 118.441 118.700 0.038 0.000 2.381 60 N HA -0.120 4.614 4.740 -0.011 0.000 0.182 60 N C 1.873 177.420 175.510 0.061 0.000 1.025 60 N CA 1.517 54.594 53.050 0.046 0.000 0.888 60 N CB -0.007 38.508 38.487 0.047 0.000 0.965 60 N HN 0.333 nan 8.380 nan 0.000 0.438 61 S N 0.043 115.796 115.700 0.089 0.000 2.575 61 S HA 0.146 4.610 4.470 -0.011 0.000 0.215 61 S C 0.594 175.207 174.600 0.022 0.000 0.966 61 S CA -0.104 58.151 58.200 0.093 0.000 0.911 61 S CB 0.130 63.462 63.200 0.221 0.000 0.780 61 S HN 0.165 nan 8.310 nan 0.000 0.514 62 K N -0.341 120.068 120.400 0.016 0.000 3.341 62 K HA -0.232 4.082 4.320 -0.011 0.000 0.305 62 K C 1.198 177.773 176.600 -0.041 0.000 1.270 62 K CA 0.552 56.836 56.287 -0.007 0.000 0.897 62 K CB -2.253 30.247 32.500 -0.001 0.000 1.264 62 K HN 0.543 nan 8.250 nan 0.000 0.468 63 A N 0.809 123.592 122.820 -0.063 0.000 1.933 63 A HA 0.019 4.333 4.320 -0.011 0.000 0.218 63 A C 1.170 178.622 177.584 -0.219 0.000 1.175 63 A CA 1.653 53.611 52.037 -0.132 0.000 0.628 63 A CB -0.073 18.834 19.000 -0.155 0.000 0.814 63 A HN 0.488 nan 8.150 nan 0.000 0.444 64 V N -5.145 114.678 119.914 -0.152 0.000 3.141 64 V HA 0.572 4.686 4.120 -0.011 0.000 0.312 64 V C -0.401 175.678 176.094 -0.025 0.000 1.157 64 V CA -0.485 61.734 62.300 -0.135 0.000 1.041 64 V CB 1.776 33.517 31.823 -0.137 0.000 1.071 64 V HN 0.142 nan 8.190 nan 0.000 0.441 65 D N -0.019 120.402 120.400 0.035 0.000 2.388 65 D HA 0.277 4.910 4.640 -0.011 0.000 0.208 65 D C -0.454 175.972 176.300 0.209 0.000 1.035 65 D CA 1.245 55.307 54.000 0.104 0.000 0.875 65 D CB 1.172 42.041 40.800 0.114 0.000 0.984 65 D HN 0.478 nan 8.370 nan 0.000 0.508 66 F N 0.515 120.478 119.950 0.023 0.000 2.641 66 F HA 0.325 4.843 4.527 -0.014 0.000 0.308 66 F C -1.527 174.314 175.800 0.069 0.000 1.105 66 F CA -0.878 57.168 58.000 0.076 0.000 0.964 66 F CB 1.856 40.926 39.000 0.118 0.000 1.294 66 F HN -0.433 nan 8.300 nan 0.000 0.442 67 V N 5.146 125.007 119.914 -0.089 0.000 2.540 67 V HA 0.562 4.675 4.120 -0.011 0.000 0.302 67 V C -0.972 175.214 176.094 0.154 0.000 1.035 67 V CA -0.831 61.497 62.300 0.047 0.000 0.873 67 V CB 1.787 33.592 31.823 -0.029 0.000 0.992 67 V HN 0.539 nan 8.190 nan 0.000 0.428 68 V N 4.383 124.458 119.914 0.268 0.000 2.398 68 V HA 0.703 4.817 4.120 -0.011 0.000 0.286 68 V C 0.213 176.466 176.094 0.265 0.000 1.026 68 V CA 0.131 62.630 62.300 0.330 0.000 0.868 68 V CB 1.629 33.676 31.823 0.374 0.000 0.982 68 V HN 1.026 nan 8.190 nan 0.000 0.443 69 T N 2.662 117.365 114.554 0.249 0.000 2.618 69 T HA 0.922 5.266 4.350 -0.011 0.000 0.293 69 T C -0.312 174.553 174.700 0.274 0.000 1.093 69 T CA 0.219 62.469 62.100 0.250 0.000 1.061 69 T CB 1.826 70.787 68.868 0.154 0.000 1.498 69 T HN 1.325 nan 8.240 nan 0.000 0.494 70 G N -0.778 108.175 108.800 0.255 0.000 2.341 70 G HA2 0.465 4.418 3.960 -0.011 0.000 0.293 70 G HA3 0.465 4.418 3.960 -0.011 0.000 0.293 70 G C -0.530 174.500 174.900 0.216 0.000 1.298 70 G CA 0.192 45.357 45.100 0.108 0.000 0.868 70 G HN 1.787 nan 8.290 nan 0.000 0.540 71 C N -2.834 116.525 119.300 0.099 0.000 3.166 71 C HA 0.903 5.356 4.460 -0.011 0.000 0.377 71 C C 2.087 177.138 174.990 0.100 0.000 2.575 71 C CA 0.561 59.667 59.018 0.147 0.000 1.180 71 C CB 0.953 28.720 27.740 0.044 0.000 2.963 71 C HN 2.262 nan 8.230 nan 0.000 0.427 72 G N 0.500 109.339 108.800 0.066 0.000 2.446 72 G HA2 0.011 3.965 3.960 -0.011 0.000 0.217 72 G HA3 0.011 3.965 3.960 -0.011 0.000 0.217 72 G C 1.344 176.235 174.900 -0.014 0.000 1.168 72 G CA 2.509 47.633 45.100 0.040 0.000 0.771 72 G HN 1.586 nan 8.290 nan 0.000 0.551 73 T N -3.908 110.615 114.554 -0.053 0.000 3.001 73 T HA 0.427 4.770 4.350 -0.011 0.000 0.251 73 T C 1.907 176.535 174.700 -0.120 0.000 1.040 73 T CA 0.844 62.895 62.100 -0.082 0.000 0.985 73 T CB 0.563 69.382 68.868 -0.082 0.000 1.011 73 T HN 1.434 nan 8.240 nan 0.000 0.509 74 G N 1.360 110.081 108.800 -0.132 0.000 2.225 74 G HA2 -0.336 3.618 3.960 -0.011 0.000 0.254 74 G HA3 -0.336 3.618 3.960 -0.011 0.000 0.254 74 G C 1.099 175.918 174.900 -0.136 0.000 0.988 74 G CA 0.514 45.531 45.100 -0.139 0.000 0.625 74 G HN 0.492 nan 8.290 nan 0.000 0.527 75 Q N 0.239 119.943 119.800 -0.160 0.000 2.016 75 Q HA -0.026 4.308 4.340 -0.011 0.000 0.200 75 Q C 2.839 178.679 176.000 -0.267 0.000 0.978 75 Q CA 1.974 57.673 55.803 -0.172 0.000 0.833 75 Q CB -0.784 27.860 28.738 -0.157 0.000 0.895 75 Q HN 0.648 nan 8.270 nan 0.000 0.427 76 G N 1.115 109.617 108.800 -0.496 0.000 2.446 76 G HA2 -0.224 3.730 3.960 -0.011 0.000 0.217 76 G HA3 -0.224 3.730 3.960 -0.011 0.000 0.217 76 G C 1.593 176.169 174.900 -0.540 0.000 1.168 76 G CA 1.378 45.864 45.100 -1.023 0.000 0.771 76 G HN 0.447 nan 8.290 nan 0.000 0.551 77 A N 0.122 122.774 122.820 -0.281 0.000 1.930 77 A HA 0.205 4.518 4.320 -0.011 0.000 0.217 77 A C 1.618 179.199 177.584 -0.005 0.000 1.175 77 A CA 0.491 52.521 52.037 -0.013 0.000 0.627 77 A CB -0.355 18.671 19.000 0.043 0.000 0.815 77 A HN 0.376 nan 8.150 nan 0.000 0.443 81 C N 2.918 122.311 119.300 0.156 0.000 2.476 81 C HA 0.162 4.615 4.460 -0.011 0.000 0.278 81 C C 2.502 177.594 174.990 0.170 0.000 1.274 81 C CA 1.050 60.176 59.018 0.181 0.000 1.713 81 C CB -1.511 26.278 27.740 0.081 0.000 2.039 81 C HN 0.694 nan 8.230 nan 0.000 0.484 82 N N 1.496 120.247 118.700 0.085 0.000 2.381 82 N HA -0.092 4.642 4.740 -0.011 0.000 0.182 82 N C 1.573 177.098 175.510 0.026 0.000 1.025 82 N CA 1.134 54.217 53.050 0.056 0.000 0.888 82 N CB -0.345 38.164 38.487 0.036 0.000 0.965 82 N HN 0.640 nan 8.380 nan 0.000 0.438 83 L N -0.837 120.372 121.223 -0.024 0.000 2.201 83 L HA 0.018 4.352 4.340 -0.011 0.000 0.212 83 L C 0.718 177.489 176.870 -0.165 0.000 1.105 83 L CA 1.292 56.055 54.840 -0.128 0.000 0.775 83 L CB -0.768 41.156 42.059 -0.226 0.000 0.913 83 L HN 0.044 nan 8.230 nan 0.000 0.440 84 H N 2.436 121.513 119.070 0.012 0.000 2.646 84 H HA 0.304 4.853 4.556 -0.012 0.000 0.325 84 H C -2.137 173.196 175.328 0.008 0.000 1.075 84 H CA -1.976 54.077 56.048 0.009 0.000 1.421 84 H CB 0.443 30.214 29.762 0.014 0.000 1.461 84 H HN 0.135 nan 8.280 nan 0.000 0.525 85 P HA -0.028 nan 4.420 nan 0.000 0.269 85 P C 0.936 178.281 177.300 0.074 0.000 1.209 85 P CA 0.576 63.717 63.100 0.069 0.000 0.776 85 P CB 0.695 32.423 31.700 0.047 0.000 0.876 86 G N 0.777 109.606 108.800 0.050 0.000 2.184 86 G HA2 -0.197 3.757 3.960 -0.011 0.000 0.264 86 G HA3 -0.197 3.757 3.960 -0.011 0.000 0.264 86 G C -0.155 174.766 174.900 0.036 0.000 0.975 86 G CA 0.100 45.223 45.100 0.039 0.000 0.642 86 G HN 0.566 nan 8.290 nan 0.000 0.536 87 V N 0.954 120.900 119.914 0.054 0.000 2.350 87 V HA 0.613 4.726 4.120 -0.011 0.000 0.285 87 V C 0.018 176.141 176.094 0.048 0.000 1.014 87 V CA -0.730 61.597 62.300 0.044 0.000 0.831 87 V CB 1.915 33.781 31.823 0.073 0.000 1.000 87 V HN 0.270 nan 8.190 nan 0.000 0.433 88 V N 4.499 124.436 119.914 0.039 0.000 2.305 88 V HA 0.300 4.414 4.120 -0.011 0.000 0.275 88 V C -0.195 175.982 176.094 0.138 0.000 1.020 88 V CA -0.362 61.985 62.300 0.078 0.000 0.811 88 V CB 1.349 33.208 31.823 0.060 0.000 1.031 88 V HN 0.963 nan 8.190 nan 0.000 0.439 89 C N 4.894 124.245 119.300 0.086 0.000 2.298 89 C HA 0.857 5.311 4.460 -0.011 0.000 0.323 89 C C 0.960 175.892 174.990 -0.097 0.000 1.284 89 C CA -0.224 58.778 59.018 -0.025 0.000 1.577 89 C CB -0.151 27.564 27.740 -0.041 0.000 2.249 89 C HN 0.969 nan 8.230 nan 0.000 0.497 90 G N 4.041 112.539 108.800 -0.503 0.000 2.462 90 G HA2 0.536 4.489 3.960 -0.011 0.000 0.319 90 G HA3 0.536 4.489 3.960 -0.011 0.000 0.319 90 G C -0.780 173.846 174.900 -0.456 0.000 1.171 90 G CA -0.449 44.288 45.100 -0.606 0.000 0.920 90 G HN 0.940 nan 8.290 nan 0.000 0.499 91 Y N -2.106 118.052 120.300 -0.237 0.000 2.314 91 Y HA 0.597 5.142 4.550 -0.008 0.000 0.334 91 Y C -0.127 175.650 175.900 -0.206 0.000 1.266 91 Y CA -1.998 55.989 58.100 -0.189 0.000 1.391 91 Y CB 0.869 39.259 38.460 -0.117 0.000 1.306 91 Y HN 0.334 nan 8.280 nan 0.000 0.558 92 C N 5.054 124.388 119.300 0.056 0.000 2.919 92 C HA 0.353 4.807 4.460 -0.011 0.000 0.337 92 C C 0.647 175.666 174.990 0.048 0.000 1.039 92 C CA -0.790 58.229 59.018 0.002 0.000 1.373 92 C CB -0.783 26.906 27.740 -0.086 0.000 1.843 92 C HN 1.082 nan 8.230 nan 0.000 0.493 93 L N 1.737 123.034 121.223 0.124 0.000 2.575 93 L HA 0.258 4.591 4.340 -0.011 0.000 0.228 93 L C 0.623 177.508 176.870 0.025 0.000 1.075 93 L CA 0.453 55.321 54.840 0.046 0.000 0.867 93 L CB 0.163 42.243 42.059 0.035 0.000 1.097 93 L HN 0.719 nan 8.230 nan 0.000 0.485 94 E N -2.762 117.466 120.200 0.046 0.000 2.412 94 E HA 0.318 4.662 4.350 -0.011 0.000 0.279 94 E C -2.498 174.128 176.600 0.043 0.000 0.984 94 E CA -1.745 54.677 56.400 0.037 0.000 0.788 94 E CB 0.848 30.574 29.700 0.042 0.000 1.277 94 E HN -0.346 nan 8.360 nan 0.000 0.455 95 P HA -0.184 nan 4.420 nan 0.000 0.216 95 P C 0.906 178.233 177.300 0.045 0.000 1.153 95 P CA 1.687 64.816 63.100 0.049 0.000 0.858 95 P CB 0.138 31.873 31.700 0.059 0.000 0.789 96 S N -0.589 115.133 115.700 0.037 0.000 2.383 96 S HA -0.187 4.277 4.470 -0.011 0.000 0.229 96 S C 1.525 176.169 174.600 0.073 0.000 1.030 96 S CA 1.525 59.752 58.200 0.045 0.000 1.002 96 S CB -1.196 62.019 63.200 0.024 0.000 0.829 96 S HN 0.242 nan 8.310 nan 0.000 0.467 97 D N 1.757 122.191 120.400 0.057 0.000 2.133 97 D HA -0.106 4.528 4.640 -0.011 0.000 0.195 97 D C 2.108 178.416 176.300 0.014 0.000 0.997 97 D CA 1.374 55.385 54.000 0.020 0.000 0.840 97 D CB -0.453 40.356 40.800 0.015 0.000 0.947 97 D HN 0.431 nan 8.370 nan 0.000 0.452 98 A N 0.324 123.165 122.820 0.034 0.000 1.873 98 A HA -0.142 4.172 4.320 -0.011 0.000 0.215 98 A C 2.122 179.759 177.584 0.088 0.000 1.186 98 A CA 0.967 53.032 52.037 0.046 0.000 0.616 98 A CB -0.965 18.030 19.000 -0.008 0.000 0.823 98 A HN 0.229 nan 8.150 nan 0.000 0.442 99 F N 0.762 120.681 119.950 -0.051 0.000 2.069 99 F HA -0.165 4.352 4.527 -0.016 0.000 0.298 99 F C 1.949 177.695 175.800 -0.089 0.000 1.113 99 F CA 1.885 59.835 58.000 -0.084 0.000 1.214 99 F CB -0.388 38.529 39.000 -0.139 0.000 0.978 99 F HN 0.137 nan 8.300 nan 0.000 0.474 100 L N -1.058 120.097 121.223 -0.114 0.000 2.046 100 L HA -0.220 4.113 4.340 -0.011 0.000 0.208 100 L C 2.454 179.241 176.870 -0.139 0.000 1.077 100 L CA 1.478 56.202 54.840 -0.193 0.000 0.747 100 L CB -0.964 41.067 42.059 -0.047 0.000 0.896 100 L HN 0.238 nan 8.230 nan 0.000 0.432 101 F N 1.492 121.327 119.950 -0.192 0.000 2.095 101 F HA -0.260 4.261 4.527 -0.009 0.000 0.298 101 F C 2.404 178.121 175.800 -0.138 0.000 1.104 101 F CA 1.762 59.667 58.000 -0.159 0.000 1.232 101 F CB -0.358 38.559 39.000 -0.139 0.000 0.987 101 F HN 0.103 nan 8.300 nan 0.000 0.475 102 N N 0.125 118.727 118.700 -0.164 0.000 2.166 102 N HA -0.158 4.575 4.740 -0.011 0.000 0.186 102 N C 1.769 177.082 175.510 -0.328 0.000 1.019 102 N CA 1.380 54.278 53.050 -0.253 0.000 0.856 102 N CB -0.428 37.962 38.487 -0.162 0.000 0.993 102 N HN 0.413 nan 8.380 nan 0.000 0.426 103 Q N 0.189 119.742 119.800 -0.412 0.000 2.096 103 Q HA 0.147 4.481 4.340 -0.011 0.000 0.197 103 Q C 2.256 178.133 176.000 -0.204 0.000 0.964 103 Q CA 0.650 56.254 55.803 -0.332 0.000 0.838 103 Q CB -0.012 28.458 28.738 -0.446 0.000 0.906 103 Q HN 0.450 nan 8.270 nan 0.000 0.444 104 I N 0.216 120.666 120.570 -0.201 0.000 2.429 104 I HA -0.146 4.017 4.170 -0.011 0.000 0.247 104 I C 1.097 177.109 176.117 -0.176 0.000 1.099 104 I CA 0.862 62.086 61.300 -0.127 0.000 1.422 104 I CB -0.000 37.960 38.000 -0.067 0.000 1.112 104 I HN 0.151 nan 8.210 nan 0.000 0.430 105 N N 0.025 118.541 118.700 -0.306 0.000 2.432 105 N HA -0.041 4.693 4.740 -0.011 0.000 0.174 105 N C 0.352 175.599 175.510 -0.439 0.000 1.037 105 N CA 0.151 52.980 53.050 -0.369 0.000 0.892 105 N CB 0.107 38.315 38.487 -0.464 0.000 1.049 105 N HN 0.091 nan 8.380 nan 0.000 0.442 106 N N 0.279 118.645 118.700 -0.557 0.000 2.738 106 N HA -0.125 4.609 4.740 -0.011 0.000 0.249 106 N C -0.104 175.211 175.510 -0.326 0.000 1.047 106 N CA 0.758 53.590 53.050 -0.363 0.000 0.707 106 N CB -1.288 37.085 38.487 -0.190 0.000 0.937 106 N HN 0.411 nan 8.380 nan 0.000 0.545 107 G N 0.203 108.643 108.800 -0.599 0.000 2.510 107 G HA2 0.384 4.338 3.960 -0.011 0.000 0.280 107 G HA3 0.384 4.338 3.960 -0.011 0.000 0.280 107 G C 0.793 175.727 174.900 0.057 0.000 1.386 107 G CA 0.191 45.180 45.100 -0.185 0.000 1.047 107 G HN 0.504 nan 8.290 nan 0.000 0.527 108 N N -1.687 117.016 118.700 0.004 0.000 2.240 108 N HA 0.471 5.205 4.740 -0.011 0.000 0.240 108 N C -0.301 174.712 175.510 -0.828 0.000 1.277 108 N CA 0.237 53.110 53.050 -0.294 0.000 0.873 108 N CB 1.030 39.465 38.487 -0.086 0.000 1.222 108 N HN 0.691 nan 8.380 nan 0.000 0.507 109 A N 0.549 122.991 122.820 -0.630 0.000 2.574 109 A HA 0.743 5.057 4.320 -0.011 0.000 0.297 109 A C -1.265 176.069 177.584 -0.416 0.000 1.062 109 A CA -0.941 50.741 52.037 -0.593 0.000 0.686 109 A CB 1.141 19.993 19.000 -0.247 0.000 1.285 109 A HN 0.343 nan 8.150 nan 0.000 0.403 110 I N -1.323 119.112 120.570 -0.226 0.000 2.730 110 I HA 0.839 5.002 4.170 -0.011 0.000 0.298 110 I C -0.413 175.664 176.117 -0.068 0.000 1.089 110 I CA -0.684 60.486 61.300 -0.216 0.000 1.041 110 I CB 2.337 40.286 38.000 -0.084 0.000 1.235 110 I HN 0.466 nan 8.210 nan 0.000 0.423 111 S N 5.010 120.646 115.700 -0.107 0.000 2.530 111 S HA 0.719 5.183 4.470 -0.011 0.000 0.322 111 S C -0.767 173.764 174.600 -0.117 0.000 1.085 111 S CA -0.445 57.717 58.200 -0.064 0.000 1.096 111 S CB 0.767 63.931 63.200 -0.059 0.000 0.988 111 S HN 0.484 nan 8.310 nan 0.000 0.466 112 L N 3.488 124.572 121.223 -0.231 0.000 2.387 112 L HA 0.765 5.099 4.340 -0.011 0.000 0.266 112 L C 0.400 176.884 176.870 -0.644 0.000 1.059 112 L CA -0.311 54.263 54.840 -0.443 0.000 0.801 112 L CB 1.247 42.929 42.059 -0.629 0.000 1.223 112 L HN 0.748 nan 8.230 nan 0.000 0.456 113 A N 1.092 123.625 122.820 -0.477 0.000 2.249 113 A HA 0.540 4.853 4.320 -0.011 0.000 0.314 113 A C -0.130 177.255 177.584 -0.332 0.000 1.290 113 A CA -0.207 51.627 52.037 -0.340 0.000 0.893 113 A CB -0.253 18.666 19.000 -0.135 0.000 1.165 113 A HN 0.596 nan 8.150 nan 0.000 0.530 114 F N 1.517 121.451 119.950 -0.028 0.000 2.721 114 F HA 0.300 4.826 4.527 -0.001 0.000 0.301 114 F C 1.760 177.403 175.800 -0.261 0.000 1.096 114 F CA 0.868 58.744 58.000 -0.208 0.000 1.308 114 F CB 0.268 39.116 39.000 -0.253 0.000 1.086 114 F HN 0.616 nan 8.300 nan 0.000 0.587 115 A N -1.163 121.702 122.820 0.075 0.000 1.971 115 A HA 0.153 4.467 4.320 -0.011 0.000 0.200 115 A C 1.052 178.714 177.584 0.130 0.000 1.658 115 A CA -0.127 51.962 52.037 0.087 0.000 0.962 115 A CB 0.028 19.059 19.000 0.051 0.000 1.053 115 A HN -0.083 nan 8.150 nan 0.000 0.533 116 K N 0.963 121.407 120.400 0.073 0.000 2.416 116 K HA 0.306 4.619 4.320 -0.011 0.000 0.283 116 K C 0.923 177.566 176.600 0.071 0.000 1.037 116 K CA 0.922 57.239 56.287 0.051 0.000 0.995 116 K CB 0.151 32.653 32.500 0.003 0.000 0.938 116 K HN 1.083 nan 8.250 nan 0.000 0.475 117 G N 4.095 112.931 108.800 0.061 0.000 2.189 117 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.267 117 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.267 117 G C -0.124 174.824 174.900 0.079 0.000 0.975 117 G CA 0.350 45.477 45.100 0.045 0.000 0.644 117 G HN 0.610 nan 8.290 nan 0.000 0.537 118 F N 1.806 121.762 119.950 0.011 0.000 2.308 118 F HA 0.608 5.129 4.527 -0.009 0.000 0.370 118 F C 0.893 176.722 175.800 0.048 0.000 1.100 118 F CA 0.363 58.385 58.000 0.036 0.000 1.108 118 F CB 0.703 39.743 39.000 0.066 0.000 1.293 118 F HN 0.195 nan 8.300 nan 0.000 0.478 119 G N 3.556 112.296 108.800 -0.099 0.000 3.356 119 G HA2 0.088 4.041 3.960 -0.011 0.000 0.178 119 G HA3 0.088 4.041 3.960 -0.011 0.000 0.178 119 G C -1.216 173.701 174.900 0.027 0.000 1.130 119 G CA -0.581 44.538 45.100 0.031 0.000 0.800 119 G HN 0.367 nan 8.290 nan 0.000 0.669 120 W N 1.238 122.468 121.300 -0.117 0.000 2.343 120 W HA 0.346 4.995 4.660 -0.019 0.000 0.337 120 W C 1.319 177.714 176.519 -0.206 0.000 1.320 120 W CA 0.812 58.082 57.345 -0.126 0.000 1.290 120 W CB -0.477 28.936 29.460 -0.077 0.000 1.206 120 W HN 1.238 nan 8.180 nan 0.000 0.565 121 A N 2.615 125.391 122.820 -0.073 0.000 2.829 121 A HA -0.263 4.051 4.320 -0.011 0.000 0.267 121 A C 1.891 179.275 177.584 -0.333 0.000 1.370 121 A CA 1.846 53.769 52.037 -0.190 0.000 0.900 121 A CB -1.843 17.066 19.000 -0.152 0.000 1.044 121 A HN 1.258 nan 8.150 nan 0.000 0.691 122 G N 0.492 108.945 108.800 -0.578 0.000 2.475 122 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.220 122 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.220 122 G C 1.271 175.788 174.900 -0.638 0.000 1.125 122 G CA 1.455 45.846 45.100 -1.182 0.000 0.755 122 G HN 1.113 nan 8.290 nan 0.000 0.565 123 E N 1.019 121.070 120.200 -0.248 0.000 2.204 123 E HA -0.095 4.249 4.350 -0.011 0.000 0.194 123 E C 2.420 178.908 176.600 -0.186 0.000 0.989 123 E CA 0.552 56.945 56.400 -0.012 0.000 0.824 123 E CB -0.635 29.102 29.700 0.062 0.000 0.756 123 E HN 0.478 nan 8.360 nan 0.000 0.477 124 L N 0.879 121.904 121.223 -0.330 0.000 2.017 124 L HA -0.185 4.149 4.340 -0.011 0.000 0.208 124 L C 2.667 179.001 176.870 -0.892 0.000 1.073 124 L CA 1.761 56.224 54.840 -0.629 0.000 0.745 124 L CB -0.749 40.957 42.059 -0.590 0.000 0.894 124 L HN 0.209 nan 8.230 nan 0.000 0.432 125 N N -0.072 118.302 118.700 -0.543 0.000 2.104 125 N HA -0.164 4.570 4.740 -0.011 0.000 0.190 125 N C 1.693 177.046 175.510 -0.261 0.000 1.024 125 N CA 1.240 54.086 53.050 -0.339 0.000 0.853 125 N CB -0.083 38.284 38.487 -0.200 0.000 1.008 125 N HN 0.025 nan 8.380 nan 0.000 0.424 126 V N 0.815 120.587 119.914 -0.237 0.000 2.287 126 V HA -0.227 3.887 4.120 -0.011 0.000 0.248 126 V C 2.540 178.321 176.094 -0.521 0.000 1.053 126 V CA 1.998 64.089 62.300 -0.349 0.000 1.027 126 V CB -0.672 31.067 31.823 -0.140 0.000 0.646 126 V HN 0.399 nan 8.190 nan 0.000 0.447 127 R N -0.958 119.383 120.500 -0.267 0.000 2.096 127 R HA -0.213 4.121 4.340 -0.011 0.000 0.240 127 R C 2.408 178.786 176.300 0.131 0.000 1.139 127 R CA 2.178 58.256 56.100 -0.035 0.000 0.952 127 R CB -0.356 29.942 30.300 -0.002 0.000 0.854 127 R HN 0.512 nan 8.270 nan 0.000 0.436 128 Y N 0.587 120.856 120.300 -0.051 0.000 2.242 128 Y HA -0.107 4.431 4.550 -0.020 0.000 0.291 128 Y C 2.215 178.095 175.900 -0.033 0.000 1.137 128 Y CA 0.382 58.468 58.100 -0.024 0.000 1.181 128 Y CB -0.626 37.812 38.460 -0.036 0.000 0.989 128 Y HN 0.084 nan 8.280 nan 0.000 0.527 129 I N -1.155 119.441 120.570 0.044 0.000 2.208 129 I HA -0.342 3.822 4.170 -0.011 0.000 0.245 129 I C 2.016 178.174 176.117 0.067 0.000 1.097 129 I CA 1.316 62.602 61.300 -0.023 0.000 1.363 129 I CB -0.444 37.465 38.000 -0.152 0.000 1.051 129 I HN 0.018 nan 8.210 nan 0.000 0.413 130 F N 1.106 121.111 119.950 0.092 0.000 2.186 130 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 130 F C 2.489 178.359 175.800 0.118 0.000 1.090 130 F CA 0.919 58.995 58.000 0.126 0.000 1.307 130 F CB -1.123 38.063 39.000 0.310 0.000 1.019 130 F HN 0.140 nan 8.300 nan 0.000 0.489 131 E N 0.084 120.471 120.200 0.312 0.000 2.085 131 E HA -0.203 4.141 4.350 -0.011 0.000 0.194 131 E C 2.066 178.741 176.600 0.125 0.000 0.994 131 E CA 1.189 57.717 56.400 0.212 0.000 0.801 131 E CB -0.065 29.732 29.700 0.162 0.000 0.743 131 E HN 0.175 nan 8.360 nan 0.000 0.453 132 K N 0.167 120.612 120.400 0.074 0.000 2.186 132 K HA 0.072 4.385 4.320 -0.011 0.000 0.202 132 K C 1.935 178.526 176.600 -0.015 0.000 1.052 132 K CA 0.842 57.158 56.287 0.049 0.000 0.965 132 K CB -0.210 32.322 32.500 0.052 0.000 0.746 132 K HN 0.070 nan 8.250 nan 0.000 0.457 133 A N 0.184 122.878 122.820 -0.209 0.000 1.969 133 A HA -0.065 4.248 4.320 -0.011 0.000 0.218 133 A C 1.123 178.303 177.584 -0.673 0.000 1.169 133 A CA 1.182 52.860 52.037 -0.599 0.000 0.635 133 A CB -0.310 17.989 19.000 -1.169 0.000 0.810 133 A HN 0.209 nan 8.150 nan 0.000 0.445 134 F N -0.617 119.325 119.950 -0.015 0.000 2.729 134 F HA 0.250 4.774 4.527 -0.005 0.000 0.315 134 F C 0.313 176.195 175.800 0.138 0.000 1.102 134 F CA -0.430 57.531 58.000 -0.065 0.000 1.204 134 F CB -0.113 38.791 39.000 -0.160 0.000 1.052 134 F HN -0.177 nan 8.300 nan 0.000 0.551 135 T N 0.372 115.056 114.554 0.215 0.000 2.824 135 T HA 0.633 4.976 4.350 -0.011 0.000 0.280 135 T C 0.468 175.259 174.700 0.152 0.000 0.995 135 T CA 0.022 62.230 62.100 0.180 0.000 1.009 135 T CB 1.405 70.350 68.868 0.130 0.000 0.955 135 T HN 0.533 nan 8.240 nan 0.000 0.452 136 G N 2.812 111.693 108.800 0.134 0.000 2.660 136 G HA2 -0.141 3.812 3.960 -0.011 0.000 0.215 136 G HA3 -0.141 3.812 3.960 -0.011 0.000 0.215 136 G C -0.849 174.118 174.900 0.111 0.000 1.345 136 G CA -0.781 44.394 45.100 0.124 0.000 0.877 136 G HN 0.758 nan 8.290 nan 0.000 0.549 137 K N -0.100 120.360 120.400 0.100 0.000 2.106 137 K HA 0.691 5.005 4.320 -0.011 0.000 0.246 137 K C 0.419 177.035 176.600 0.027 0.000 0.987 137 K CA -0.624 55.702 56.287 0.065 0.000 0.904 137 K CB 1.294 33.828 32.500 0.057 0.000 1.071 137 K HN 0.531 nan 8.250 nan 0.000 0.453 138 R N -1.107 119.394 120.500 0.002 0.000 2.828 138 R HA 0.340 4.673 4.340 -0.011 0.000 0.264 138 R C 0.066 176.329 176.300 -0.062 0.000 1.022 138 R CA 0.293 56.364 56.100 -0.049 0.000 1.021 138 R CB 1.565 31.852 30.300 -0.022 0.000 1.163 138 R HN 0.849 nan 8.270 nan 0.000 0.494 139 G N 0.776 109.510 108.800 -0.110 0.000 2.283 139 G HA2 -0.312 3.642 3.960 -0.011 0.000 0.280 139 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.280 139 G C 0.181 175.044 174.900 -0.061 0.000 1.029 139 G CA 0.744 45.787 45.100 -0.095 0.000 0.840 139 G HN 0.704 nan 8.290 nan 0.000 0.505 140 E N -0.188 119.980 120.200 -0.054 0.000 2.479 140 E HA 0.398 4.742 4.350 -0.011 0.000 0.193 140 E C 1.481 178.078 176.600 -0.004 0.000 1.049 140 E CA 0.156 56.548 56.400 -0.013 0.000 0.870 140 E CB 0.294 30.007 29.700 0.022 0.000 0.944 140 E HN 1.520 nan 8.360 nan 0.000 0.492 141 G N 1.474 110.262 108.800 -0.021 0.000 2.733 141 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.686 141 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.686 141 G C -1.298 173.660 174.900 0.097 0.000 1.373 141 G CA -0.580 44.524 45.100 0.008 0.000 0.838 141 G HN 0.218 nan 8.290 nan 0.000 0.588 142 Y N 2.689 122.967 120.300 -0.038 0.000 2.361 142 Y HA 0.589 5.135 4.550 -0.006 0.000 0.328 142 Y C -2.186 173.730 175.900 0.027 0.000 1.044 142 Y CA -1.619 56.489 58.100 0.014 0.000 1.085 142 Y CB 2.629 41.107 38.460 0.029 0.000 1.194 142 Y HN 0.648 nan 8.280 nan 0.000 0.438 143 P HA 0.131 nan 4.420 nan 0.000 0.274 143 P C 0.905 178.084 177.300 -0.201 0.000 1.256 143 P CA -0.083 62.663 63.100 -0.589 0.000 0.795 143 P CB 1.711 33.132 31.700 -0.465 0.000 1.038 144 I N 0.685 121.177 120.570 -0.130 0.000 2.248 144 I HA -0.287 3.877 4.170 -0.011 0.000 0.248 144 I C 2.335 178.429 176.117 -0.039 0.000 1.107 144 I CA 1.676 62.956 61.300 -0.033 0.000 1.373 144 I CB -0.576 37.424 38.000 -0.001 0.000 1.055 144 I HN 0.470 nan 8.210 nan 0.000 0.418 145 E N 0.036 120.200 120.200 -0.059 0.000 2.204 145 E HA -0.239 4.104 4.350 -0.011 0.000 0.194 145 E C 1.685 178.263 176.600 -0.037 0.000 0.989 145 E CA 0.967 57.342 56.400 -0.043 0.000 0.824 145 E CB -0.345 29.327 29.700 -0.046 0.000 0.756 145 E HN 0.272 nan 8.360 nan 0.000 0.477 146 R N 0.494 120.967 120.500 -0.045 0.000 2.515 146 R HA 0.309 4.643 4.340 -0.011 0.000 0.294 146 R C 1.386 177.674 176.300 -0.020 0.000 1.021 146 R CA 0.556 56.638 56.100 -0.031 0.000 1.081 146 R CB -0.400 29.880 30.300 -0.033 0.000 1.263 146 R HN 0.258 nan 8.270 nan 0.000 0.557 147 A N -0.261 122.547 122.820 -0.019 0.000 2.121 147 A HA -0.006 4.307 4.320 -0.011 0.000 0.218 147 A C 2.091 179.665 177.584 -0.015 0.000 1.154 147 A CA 1.373 53.401 52.037 -0.015 0.000 0.679 147 A CB -0.341 18.651 19.000 -0.014 0.000 0.795 147 A HN 0.372 nan 8.150 nan 0.000 0.458 148 A N 0.841 123.652 122.820 -0.014 0.000 1.845 148 A HA -0.015 4.299 4.320 -0.011 0.000 0.215 148 A C 0.215 177.792 177.584 -0.012 0.000 1.195 148 A CA 1.754 53.784 52.037 -0.012 0.000 0.616 148 A CB -1.587 17.407 19.000 -0.010 0.000 0.832 148 A HN 0.445 nan 8.150 nan 0.000 0.443 149 P HA -0.115 nan 4.420 nan 0.000 0.219 149 P C 1.389 178.683 177.300 -0.011 0.000 1.150 149 P CA 1.270 64.365 63.100 -0.008 0.000 0.814 149 P CB -0.111 31.586 31.700 -0.005 0.000 0.787 150 Q N -0.357 119.435 119.800 -0.013 0.000 2.050 150 Q HA -0.197 4.137 4.340 -0.011 0.000 0.202 150 Q C 2.363 178.344 176.000 -0.031 0.000 0.980 150 Q CA 1.411 57.202 55.803 -0.021 0.000 0.840 150 Q CB -0.491 28.235 28.738 -0.021 0.000 0.898 150 Q HN 0.391 nan 8.270 nan 0.000 0.424 151 Q N 0.004 119.787 119.800 -0.030 0.000 2.084 151 Q HA -0.146 4.187 4.340 -0.011 0.000 0.202 151 Q C 2.105 178.090 176.000 -0.025 0.000 0.978 151 Q CA 1.307 57.091 55.803 -0.032 0.000 0.844 151 Q CB -0.190 28.533 28.738 -0.026 0.000 0.898 151 Q HN 0.378 nan 8.270 nan 0.000 0.426 152 A N 1.363 124.172 122.820 -0.018 0.000 1.902 152 A HA -0.206 4.108 4.320 -0.011 0.000 0.217 152 A C 1.766 179.342 177.584 -0.014 0.000 1.181 152 A CA 1.585 53.614 52.037 -0.014 0.000 0.623 152 A CB -0.417 18.577 19.000 -0.010 0.000 0.818 152 A HN 0.284 nan 8.150 nan 0.000 0.443 153 N N 0.284 118.974 118.700 -0.015 0.000 2.216 153 N HA -0.026 4.707 4.740 -0.011 0.000 0.183 153 N C 1.852 177.351 175.510 -0.018 0.000 1.017 153 N CA 1.363 54.406 53.050 -0.013 0.000 0.861 153 N CB -0.538 37.944 38.487 -0.010 0.000 0.986 153 N HN 0.455 nan 8.380 nan 0.000 0.428 154 A N 1.040 123.842 122.820 -0.030 0.000 1.933 154 A HA 0.028 4.341 4.320 -0.011 0.000 0.218 154 A C 2.352 179.918 177.584 -0.030 0.000 1.175 154 A CA 1.811 53.823 52.037 -0.042 0.000 0.628 154 A CB -0.713 18.246 19.000 -0.069 0.000 0.814 154 A HN 0.299 nan 8.150 nan 0.000 0.444 155 A N 0.014 122.820 122.820 -0.024 0.000 1.877 155 A HA -0.079 4.234 4.320 -0.011 0.000 0.216 155 A C 2.102 179.680 177.584 -0.010 0.000 1.186 155 A CA 1.513 53.541 52.037 -0.016 0.000 0.620 155 A CB -0.610 18.382 19.000 -0.013 0.000 0.822 155 A HN 0.490 nan 8.150 nan 0.000 0.443 156 I N -0.716 119.849 120.570 -0.009 0.000 2.286 156 I HA -0.238 3.926 4.170 -0.011 0.000 0.248 156 I C 2.405 178.520 176.117 -0.003 0.000 1.115 156 I CA 1.124 62.421 61.300 -0.005 0.000 1.392 156 I CB -0.289 37.709 38.000 -0.004 0.000 1.065 156 I HN 0.398 nan 8.210 nan 0.000 0.418 157 L N 1.292 122.512 121.223 -0.005 0.000 2.043 157 L HA -0.262 4.072 4.340 -0.011 0.000 0.212 157 L C 2.150 179.021 176.870 0.002 0.000 1.075 157 L CA 1.991 56.830 54.840 -0.000 0.000 0.752 157 L CB -0.879 41.179 42.059 -0.002 0.000 0.891 157 L HN 0.240 nan 8.230 nan 0.000 0.432 158 N N 0.104 118.804 118.700 -0.001 0.000 2.120 158 N HA -0.164 4.570 4.740 -0.011 0.000 0.188 158 N C 1.557 177.069 175.510 0.005 0.000 1.024 158 N CA 1.454 54.506 53.050 0.003 0.000 0.852 158 N CB -0.665 37.823 38.487 0.001 0.000 1.003 158 N HN 0.467 nan 8.380 nan 0.000 0.424 159 N N 0.714 119.415 118.700 0.002 0.000 2.084 159 N HA -0.086 4.647 4.740 -0.011 0.000 0.190 159 N C 1.892 177.403 175.510 0.003 0.000 1.030 159 N CA 0.637 53.689 53.050 0.002 0.000 0.849 159 N CB -0.679 37.809 38.487 0.001 0.000 1.012 159 N HN 0.052 nan 8.380 nan 0.000 0.423 160 V N 1.621 121.537 119.914 0.003 0.000 2.358 160 V HA -0.190 3.924 4.120 -0.011 0.000 0.246 160 V C 2.162 178.258 176.094 0.003 0.000 1.047 160 V CA 1.472 63.773 62.300 0.002 0.000 1.035 160 V CB -0.391 31.433 31.823 0.002 0.000 0.658 160 V HN 0.306 nan 8.190 nan 0.000 0.452 161 K N 0.435 120.838 120.400 0.006 0.000 2.026 161 K HA -0.136 4.178 4.320 -0.011 0.000 0.208 161 K C 2.295 178.900 176.600 0.008 0.000 1.048 161 K CA 1.562 57.853 56.287 0.008 0.000 0.929 161 K CB -0.454 32.055 32.500 0.015 0.000 0.713 161 K HN 0.466 nan 8.250 nan 0.000 0.439 162 A N 1.308 124.133 122.820 0.008 0.000 1.972 162 A HA -0.083 4.231 4.320 -0.011 0.000 0.219 162 A C 2.303 179.889 177.584 0.004 0.000 1.169 162 A CA 1.757 53.799 52.037 0.008 0.000 0.635 162 A CB -0.549 18.456 19.000 0.008 0.000 0.810 162 A HN 0.343 nan 8.150 nan 0.000 0.446 163 A N -0.787 122.034 122.820 0.002 0.000 1.897 163 A HA 0.089 4.402 4.320 -0.011 0.000 0.215 163 A C 2.153 179.736 177.584 -0.003 0.000 1.181 163 A CA 1.555 53.592 52.037 -0.000 0.000 0.620 163 A CB -0.727 18.273 19.000 -0.000 0.000 0.821 163 A HN 0.344 nan 8.150 nan 0.000 0.443 164 V N -0.085 119.827 119.914 -0.003 0.000 2.548 164 V HA 0.058 4.171 4.120 -0.011 0.000 0.249 164 V C 1.563 177.651 176.094 -0.011 0.000 1.055 164 V CA 0.956 63.251 62.300 -0.007 0.000 1.065 164 V CB -0.996 30.822 31.823 -0.008 0.000 0.681 164 V HN 0.584 nan 8.190 nan 0.000 0.462 165 A N 0.020 122.835 122.820 -0.008 0.000 2.316 165 A HA 0.439 4.752 4.320 -0.011 0.000 0.284 165 A C 0.344 177.923 177.584 -0.008 0.000 1.115 165 A CA -0.474 51.557 52.037 -0.010 0.000 0.812 165 A CB 0.302 19.301 19.000 -0.003 0.000 1.064 165 A HN 0.411 nan 8.150 nan 0.000 0.489 166 K N 0.580 120.973 120.400 -0.012 0.000 2.234 166 K HA 0.138 4.452 4.320 -0.011 0.000 0.251 166 K C -0.057 176.537 176.600 -0.010 0.000 1.011 166 K CA 0.392 56.671 56.287 -0.013 0.000 0.889 166 K CB 0.236 32.724 32.500 -0.019 0.000 1.011 166 K HN 0.896 nan 8.250 nan 0.000 0.505 167 D N -0.672 119.720 120.400 -0.013 0.000 2.423 167 D HA -0.060 4.573 4.640 -0.011 0.000 0.238 167 D C 0.891 177.178 176.300 -0.021 0.000 1.142 167 D CA -0.398 53.594 54.000 -0.012 0.000 0.884 167 D CB 0.660 41.452 40.800 -0.013 0.000 1.199 167 D HN 0.116 nan 8.370 nan 0.000 0.438 168 V N 2.283 122.190 119.914 -0.011 0.000 2.231 168 V HA -0.305 3.809 4.120 -0.011 0.000 0.250 168 V C 2.341 178.396 176.094 -0.066 0.000 1.058 168 V CA 1.960 64.253 62.300 -0.011 0.000 1.022 168 V CB -0.588 31.241 31.823 0.009 0.000 0.640 168 V HN 0.663 nan 8.190 nan 0.000 0.445 169 V N -0.374 119.479 119.914 -0.102 0.000 2.358 169 V HA -0.275 3.839 4.120 -0.011 0.000 0.246 169 V C 2.437 178.378 176.094 -0.256 0.000 1.047 169 V CA 2.227 64.384 62.300 -0.238 0.000 1.035 169 V CB -0.634 31.066 31.823 -0.205 0.000 0.658 169 V HN 0.683 nan 8.190 nan 0.000 0.452 170 E N 0.481 120.599 120.200 -0.138 0.000 2.085 170 E HA -0.216 4.128 4.350 -0.011 0.000 0.194 170 E C 2.271 178.817 176.600 -0.090 0.000 0.994 170 E CA 1.563 57.902 56.400 -0.102 0.000 0.801 170 E CB -0.476 29.191 29.700 -0.055 0.000 0.743 170 E HN 0.579 nan 8.360 nan 0.000 0.453 171 G N 1.033 109.792 108.800 -0.069 0.000 2.418 171 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.217 171 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.217 171 G C 1.578 176.457 174.900 -0.034 0.000 1.158 171 G CA 0.685 45.764 45.100 -0.036 0.000 0.771 171 G HN 0.216 nan 8.290 nan 0.000 0.545 172 L N -0.286 120.888 121.223 -0.083 0.000 2.093 172 L HA -0.013 4.320 4.340 -0.011 0.000 0.208 172 L C 3.113 179.951 176.870 -0.052 0.000 1.085 172 L CA 0.786 55.590 54.840 -0.061 0.000 0.755 172 L CB -0.264 41.702 42.059 -0.156 0.000 0.904 172 L HN 0.160 nan 8.230 nan 0.000 0.435 173 R N -0.215 120.187 120.500 -0.163 0.000 2.189 173 R HA -0.065 4.268 4.340 -0.011 0.000 0.223 173 R C 2.229 178.536 176.300 0.011 0.000 1.092 173 R CA 1.045 57.116 56.100 -0.048 0.000 0.989 173 R CB -0.257 29.992 30.300 -0.085 0.000 0.876 173 R HN 0.322 nan 8.270 nan 0.000 0.457 174 A N 1.050 123.865 122.820 -0.007 0.000 2.072 174 A HA 0.092 4.406 4.320 -0.011 0.000 0.216 174 A C 1.104 178.697 177.584 0.015 0.000 1.156 174 A CA 0.105 52.144 52.037 0.003 0.000 0.701 174 A CB -0.018 18.976 19.000 -0.009 0.000 0.816 174 A HN 0.070 nan 8.150 nan 0.000 0.458 175 I N 1.000 121.588 120.570 0.029 0.000 2.836 175 I HA -0.028 4.136 4.170 -0.011 0.000 0.285 175 I C 0.315 176.457 176.117 0.042 0.000 1.174 175 I CA -0.341 60.981 61.300 0.037 0.000 1.405 175 I CB 0.289 38.328 38.000 0.065 0.000 1.385 175 I HN 0.191 nan 8.210 nan 0.000 0.594 176 D N 5.078 125.495 120.400 0.028 0.000 2.502 176 D HA -0.104 4.530 4.640 -0.011 0.000 0.249 176 D C 0.909 177.237 176.300 0.046 0.000 1.188 176 D CA 0.293 54.311 54.000 0.029 0.000 0.890 176 D CB 0.852 41.660 40.800 0.014 0.000 1.140 176 D HN 0.324 nan 8.370 nan 0.000 0.505 177 Q N 3.155 122.986 119.800 0.052 0.000 2.291 177 Q HA -0.125 4.209 4.340 -0.011 0.000 0.205 177 Q C 1.414 177.438 176.000 0.041 0.000 0.970 177 Q CA 0.683 56.523 55.803 0.062 0.000 0.876 177 Q CB 0.029 28.806 28.738 0.065 0.000 0.935 177 Q HN 0.721 nan 8.270 nan 0.000 0.455 178 E N 0.512 120.734 120.200 0.036 0.000 2.085 178 E HA -0.153 4.191 4.350 -0.011 0.000 0.194 178 E C 2.078 178.716 176.600 0.063 0.000 0.994 178 E CA 0.714 57.135 56.400 0.035 0.000 0.801 178 E CB -0.013 29.706 29.700 0.032 0.000 0.743 178 E HN 0.335 nan 8.360 nan 0.000 0.453 179 L N 0.217 121.489 121.223 0.081 0.000 2.046 179 L HA -0.196 4.138 4.340 -0.011 0.000 0.208 179 L C 2.507 179.461 176.870 0.140 0.000 1.077 179 L CA 0.838 55.766 54.840 0.146 0.000 0.747 179 L CB -0.386 41.704 42.059 0.051 0.000 0.896 179 L HN 0.049 nan 8.230 nan 0.000 0.432 180 V N -0.410 119.546 119.914 0.070 0.000 2.379 180 V HA -0.237 3.877 4.120 -0.011 0.000 0.245 180 V C 2.397 178.456 176.094 -0.059 0.000 1.044 180 V CA 1.544 63.857 62.300 0.022 0.000 1.036 180 V CB -0.594 31.274 31.823 0.076 0.000 0.664 180 V HN 0.400 nan 8.190 nan 0.000 0.453 181 K N 0.151 120.525 120.400 -0.044 0.000 2.063 181 K HA -0.176 4.137 4.320 -0.011 0.000 0.208 181 K C 2.267 178.825 176.600 -0.070 0.000 1.048 181 K CA 1.994 58.238 56.287 -0.071 0.000 0.928 181 K CB -0.514 31.964 32.500 -0.038 0.000 0.713 181 K HN 0.446 nan 8.250 nan 0.000 0.442 182 T N 0.973 115.499 114.554 -0.047 0.000 2.746 182 T HA -0.132 4.211 4.350 -0.011 0.000 0.267 182 T C 1.990 176.615 174.700 -0.126 0.000 1.039 182 T CA 1.334 63.381 62.100 -0.089 0.000 1.142 182 T CB -0.257 68.431 68.868 -0.300 0.000 0.866 182 T HN 0.347 nan 8.240 nan 0.000 0.444 183 A N 1.294 124.012 122.820 -0.169 0.000 1.940 183 A HA -0.053 4.260 4.320 -0.011 0.000 0.219 183 A C 2.378 179.582 177.584 -0.634 0.000 1.176 183 A CA 1.813 53.682 52.037 -0.281 0.000 0.631 183 A CB -0.732 18.156 19.000 -0.186 0.000 0.814 183 A HN 0.549 nan 8.150 nan 0.000 0.446 184 V N -3.031 116.542 119.914 -0.569 0.000 3.596 184 V HA 0.416 4.529 4.120 -0.011 0.000 0.289 184 V C 1.648 177.561 176.094 -0.301 0.000 1.336 184 V CA 0.767 62.634 62.300 -0.722 0.000 1.137 184 V CB -0.510 31.060 31.823 -0.421 0.000 0.966 184 V HN 0.319 nan 8.190 nan 0.000 0.428 185 G N 1.457 110.082 108.800 -0.291 0.000 2.448 185 G HA2 -0.061 3.893 3.960 -0.011 0.000 0.218 185 G HA3 -0.061 3.893 3.960 -0.011 0.000 0.218 185 G C 0.953 175.551 174.900 -0.503 0.000 1.135 185 G CA 0.839 45.729 45.100 -0.350 0.000 0.784 185 G HN 0.808 nan 8.290 nan 0.000 0.543 186 S N -0.076 115.325 115.700 -0.499 0.000 2.601 186 S HA 0.303 4.766 4.470 -0.011 0.000 0.271 186 S C 1.750 176.335 174.600 -0.025 0.000 1.305 186 S CA 0.613 58.629 58.200 -0.307 0.000 1.022 186 S CB 1.454 64.582 63.200 -0.120 0.000 0.940 186 S HN 0.334 nan 8.310 nan 0.000 0.525 187 T N -0.113 114.441 114.554 -0.001 0.000 2.788 187 T HA -0.213 4.130 4.350 -0.011 0.000 0.268 187 T C 1.911 176.673 174.700 0.103 0.000 1.044 187 T CA 1.367 63.504 62.100 0.061 0.000 1.139 187 T CB -0.687 68.207 68.868 0.044 0.000 0.867 187 T HN 0.803 nan 8.240 nan 0.000 0.454 188 Q N 0.222 120.085 119.800 0.105 0.000 2.167 188 Q HA -0.070 4.264 4.340 -0.011 0.000 0.202 188 Q C 2.149 178.240 176.000 0.152 0.000 0.970 188 Q CA 1.110 56.989 55.803 0.127 0.000 0.855 188 Q CB -0.906 27.904 28.738 0.120 0.000 0.911 188 Q HN 0.590 nan 8.270 nan 0.000 0.438 189 F N 2.148 122.116 119.950 0.030 0.000 2.084 189 F HA -0.115 4.405 4.527 -0.012 0.000 0.296 189 F C 2.402 178.219 175.800 0.029 0.000 1.111 189 F CA 1.758 59.764 58.000 0.010 0.000 1.224 189 F CB -0.060 38.912 39.000 -0.047 0.000 0.991 189 F HN 0.026 nan 8.300 nan 0.000 0.471 190 Q N -0.049 119.875 119.800 0.207 0.000 2.124 190 Q HA -0.261 4.072 4.340 -0.011 0.000 0.202 190 Q C 2.230 178.341 176.000 0.185 0.000 0.977 190 Q CA 1.901 57.831 55.803 0.212 0.000 0.850 190 Q CB -0.394 28.580 28.738 0.393 0.000 0.901 190 Q HN 0.604 nan 8.270 nan 0.000 0.429 191 E N 0.060 120.344 120.200 0.139 0.000 2.077 191 E HA -0.221 4.122 4.350 -0.011 0.000 0.193 191 E C 2.117 178.758 176.600 0.070 0.000 0.989 191 E CA 1.218 57.693 56.400 0.126 0.000 0.800 191 E CB -0.102 29.672 29.700 0.123 0.000 0.746 191 E HN 0.404 nan 8.360 nan 0.000 0.452 192 C N -0.015 119.283 119.300 -0.004 0.000 2.462 192 C HA -0.125 4.329 4.460 -0.011 0.000 0.278 192 C C 2.476 177.336 174.990 -0.217 0.000 1.253 192 C CA 0.883 59.826 59.018 -0.125 0.000 1.713 192 C CB -1.426 26.132 27.740 -0.303 0.000 2.049 192 C HN 0.643 nan 8.230 nan 0.000 0.477 193 F N 1.080 120.701 119.950 -0.549 0.000 2.046 193 F HA -0.044 4.477 4.527 -0.011 0.000 0.297 193 F C 1.828 177.393 175.800 -0.392 0.000 1.123 193 F CA 2.122 59.749 58.000 -0.622 0.000 1.199 193 F CB -0.927 37.478 39.000 -0.992 0.000 0.972 193 F HN 0.239 nan 8.300 nan 0.000 0.474 194 F N 0.531 120.333 119.950 -0.246 0.000 2.293 194 F HA -0.010 4.511 4.527 -0.010 0.000 0.300 194 F C 2.526 178.128 175.800 -0.330 0.000 1.086 194 F CA 0.980 58.791 58.000 -0.314 0.000 1.375 194 F CB -1.456 37.501 39.000 -0.071 0.000 1.045 194 F HN 0.098 nan 8.300 nan 0.000 0.516 195 A N -1.415 121.304 122.820 -0.168 0.000 2.014 195 A HA -0.110 4.203 4.320 -0.011 0.000 0.218 195 A C 1.617 178.838 177.584 -0.605 0.000 1.163 195 A CA 1.452 53.261 52.037 -0.381 0.000 0.652 195 A CB -0.543 18.181 19.000 -0.460 0.000 0.808 195 A HN 0.455 nan 8.150 nan 0.000 0.449 196 H N -2.727 116.198 119.070 -0.241 0.000 3.170 196 H HA 0.103 4.653 4.556 -0.010 0.000 0.264 196 H C 0.444 175.601 175.328 -0.285 0.000 1.113 196 H CA -0.255 55.652 56.048 -0.235 0.000 1.194 196 H CB -0.545 29.056 29.762 -0.268 0.000 1.553 196 H HN 0.433 nan 8.280 nan 0.000 0.538 197 C N 2.932 122.001 119.300 -0.385 0.000 2.596 197 C HA 0.006 4.459 4.460 -0.011 0.000 0.414 197 C C 1.549 176.413 174.990 -0.210 0.000 1.396 197 C CA 0.486 59.239 59.018 -0.442 0.000 1.698 197 C CB -0.154 27.015 27.740 -0.952 0.000 2.572 197 C HN 0.545 nan 8.230 nan 0.000 0.604 198 Q N 3.131 122.863 119.800 -0.113 0.000 2.194 198 Q HA 0.227 4.561 4.340 -0.011 0.000 0.214 198 Q C -0.468 175.517 176.000 -0.025 0.000 0.838 198 Q CA 0.098 55.868 55.803 -0.054 0.000 0.972 198 Q CB 0.838 29.560 28.738 -0.026 0.000 1.131 198 Q HN 0.680 nan 8.270 nan 0.000 0.498 199 V N 2.058 121.961 119.914 -0.018 0.000 2.325 199 V HA 0.167 4.281 4.120 -0.011 0.000 0.280 199 V C -1.974 174.150 176.094 0.051 0.000 1.016 199 V CA -1.310 61.005 62.300 0.026 0.000 0.818 199 V CB 1.514 33.369 31.823 0.053 0.000 1.019 199 V HN -0.024 nan 8.190 nan 0.000 0.434 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.566 178.932 177.300 0.110 0.000 1.150 200 P CA 1.109 64.249 63.100 0.067 0.000 0.837 200 P CB 0.520 32.248 31.700 0.047 0.000 0.786 201 E N -0.345 119.915 120.200 0.100 0.000 2.110 201 E HA -0.172 4.171 4.350 -0.011 0.000 0.193 201 E C 1.853 178.562 176.600 0.183 0.000 0.988 201 E CA 0.983 57.453 56.400 0.116 0.000 0.804 201 E CB -0.404 29.342 29.700 0.076 0.000 0.745 201 E HN 0.179 nan 8.360 nan 0.000 0.458 202 I N 0.692 121.384 120.570 0.203 0.000 2.252 202 I HA -0.210 3.954 4.170 -0.011 0.000 0.245 202 I C 2.633 179.018 176.117 0.446 0.000 1.102 202 I CA 0.834 62.318 61.300 0.307 0.000 1.385 202 I CB -0.430 37.749 38.000 0.298 0.000 1.064 202 I HN 0.152 nan 8.210 nan 0.000 0.414 203 A N 0.661 123.741 122.820 0.434 0.000 1.883 203 A HA -0.221 4.092 4.320 -0.011 0.000 0.217 203 A C 2.242 180.077 177.584 0.419 0.000 1.186 203 A CA 1.654 53.995 52.037 0.506 0.000 0.624 203 A CB -0.481 18.675 19.000 0.260 0.000 0.822 203 A HN 0.338 nan 8.150 nan 0.000 0.444 204 E N -1.245 119.124 120.200 0.283 0.000 2.110 204 E HA -0.189 4.155 4.350 -0.011 0.000 0.193 204 E C 1.809 178.545 176.600 0.227 0.000 0.988 204 E CA 1.480 58.011 56.400 0.219 0.000 0.804 204 E CB -0.541 29.254 29.700 0.159 0.000 0.745 204 E HN 0.818 nan 8.360 nan 0.000 0.458 205 Y N 1.520 121.900 120.300 0.134 0.000 2.145 205 Y HA -0.209 4.334 4.550 -0.011 0.000 0.286 205 Y C 2.254 178.209 175.900 0.092 0.000 1.145 205 Y CA 1.185 59.340 58.100 0.092 0.000 1.148 205 Y CB -0.498 38.002 38.460 0.066 0.000 0.981 205 Y HN -0.201 nan 8.280 nan 0.000 0.507 206 V N 1.212 121.080 119.914 -0.076 0.000 2.287 206 V HA -0.355 3.759 4.120 -0.011 0.000 0.248 206 V C 2.367 178.466 176.094 0.008 0.000 1.053 206 V CA 2.433 64.616 62.300 -0.195 0.000 1.027 206 V CB -0.694 30.992 31.823 -0.228 0.000 0.646 206 V HN 0.362 nan 8.190 nan 0.000 0.447 207 K N 0.759 121.298 120.400 0.231 0.000 2.074 207 K HA -0.210 4.104 4.320 -0.011 0.000 0.209 207 K C 2.360 178.990 176.600 0.049 0.000 1.048 207 K CA 1.875 58.283 56.287 0.202 0.000 0.926 207 K CB -0.435 32.169 32.500 0.173 0.000 0.713 207 K HN 0.654 nan 8.250 nan 0.000 0.444 208 S N 1.001 116.700 115.700 -0.003 0.000 2.442 208 S HA -0.081 4.382 4.470 -0.011 0.000 0.236 208 S C 1.854 176.408 174.600 -0.077 0.000 1.007 208 S CA 0.813 58.996 58.200 -0.028 0.000 0.965 208 S CB -0.365 62.836 63.200 0.001 0.000 0.773 208 S HN 0.225 nan 8.310 nan 0.000 0.504 209 L N 0.156 121.286 121.223 -0.154 0.000 2.418 209 L HA 0.312 4.646 4.340 -0.011 0.000 0.218 209 L C 1.008 177.837 176.870 -0.068 0.000 1.125 209 L CA 0.223 54.976 54.840 -0.146 0.000 0.835 209 L CB -0.331 41.577 42.059 -0.252 0.000 0.953 209 L HN 0.284 nan 8.230 nan 0.000 0.454 210 L N 0.000 121.206 121.223 -0.028 0.000 2.949 210 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 210 L CA 0.000 54.841 54.840 0.001 0.000 0.813 210 L CB 0.000 42.093 42.059 0.056 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502