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 3hif_1_F DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKXXNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE G 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.736 174.700 0.059 0.000 1.109 7 T CA 0.000 62.131 62.100 0.052 0.000 1.349 7 T CB 0.000 68.900 68.868 0.052 0.000 0.612 8 D N 1.234 121.681 120.400 0.078 0.000 2.479 8 D HA 0.458 5.098 4.640 -0.000 0.000 0.246 8 D C -1.733 174.635 176.300 0.115 0.000 1.336 8 D CA -2.141 51.911 54.000 0.087 0.000 0.967 8 D CB 2.087 42.946 40.800 0.098 0.000 1.275 8 D HN 0.183 nan 8.370 nan 0.000 0.577 9 P HA -0.159 nan 4.420 nan 0.000 0.212 9 P C 1.306 178.716 177.300 0.183 0.000 1.178 9 P CA 1.484 64.654 63.100 0.116 0.000 0.915 9 P CB 0.101 31.834 31.700 0.055 0.000 0.788 10 T N 0.485 115.117 114.554 0.131 0.000 2.788 10 T HA -0.111 4.238 4.350 -0.000 0.000 0.268 10 T C 1.938 176.858 174.700 0.367 0.000 1.044 10 T CA 0.830 63.040 62.100 0.182 0.000 1.139 10 T CB -0.820 68.082 68.868 0.057 0.000 0.867 10 T HN 0.013 nan 8.240 nan 0.000 0.454 11 L N 0.700 122.082 121.223 0.265 0.000 1.994 11 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 11 L C 2.424 179.521 176.870 0.377 0.000 1.071 11 L CA 1.581 56.605 54.840 0.306 0.000 0.745 11 L CB -0.278 41.931 42.059 0.251 0.000 0.892 11 L HN 0.274 nan 8.230 nan 0.000 0.431 12 E N -1.361 119.016 120.200 0.294 0.000 2.526 12 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 12 E C 1.028 177.813 176.600 0.307 0.000 1.091 12 E CA 0.374 56.932 56.400 0.263 0.000 0.880 12 E CB 0.142 29.968 29.700 0.209 0.000 0.873 12 E HN 0.583 nan 8.360 nan 0.000 0.527 13 W N -0.364 121.036 121.300 0.168 0.000 3.531 13 W HA -0.026 4.634 4.660 -0.000 0.000 0.243 13 W C 1.648 178.281 176.519 0.189 0.000 1.079 13 W CA 0.036 57.457 57.345 0.127 0.000 2.370 13 W CB -0.929 28.578 29.460 0.078 0.000 1.270 13 W HN -0.010 nan 8.180 nan 0.000 0.576 14 F N 1.958 122.041 119.950 0.222 0.000 2.167 14 F HA -0.315 4.212 4.527 -0.000 0.000 0.301 14 F C 1.740 177.496 175.800 -0.073 0.000 1.066 14 F CA 2.279 60.156 58.000 -0.205 0.000 1.285 14 F CB -0.795 38.447 39.000 0.404 0.000 1.032 14 F HN 0.081 nan 8.300 nan 0.000 0.495 15 L N -0.805 120.720 121.223 0.503 0.000 2.007 15 L HA -0.193 4.146 4.340 -0.000 0.000 0.205 15 L C 2.776 179.648 176.870 0.004 0.000 1.073 15 L CA 1.594 56.621 54.840 0.313 0.000 0.744 15 L CB -1.245 40.994 42.059 0.300 0.000 0.898 15 L HN 0.277 nan 8.230 nan 0.000 0.435 16 S N -0.691 115.012 115.700 0.006 0.000 2.432 16 S HA -0.320 4.150 4.470 -0.000 0.000 0.243 16 S C 1.404 175.890 174.600 -0.190 0.000 1.069 16 S CA 1.635 59.794 58.200 -0.068 0.000 1.047 16 S CB -0.481 62.712 63.200 -0.011 0.000 0.854 16 S HN 0.490 nan 8.310 nan 0.000 0.474 17 H N 0.148 118.957 119.070 -0.435 0.000 2.704 17 H HA 0.374 4.930 4.556 -0.000 0.000 0.315 17 H C 0.331 175.312 175.328 -0.578 0.000 1.117 17 H CA 0.243 55.966 56.048 -0.542 0.000 1.129 17 H CB -0.437 28.851 29.762 -0.790 0.000 1.439 17 H HN 0.551 nan 8.280 nan 0.000 0.528 18 C N -2.488 116.525 119.300 -0.478 0.000 3.260 18 C HA 0.361 4.821 4.460 -0.000 0.000 0.366 18 C C -0.989 173.656 174.990 -0.575 0.000 1.537 18 C CA -1.237 57.448 59.018 -0.556 0.000 1.160 18 C CB 1.675 29.177 27.740 -0.396 0.000 1.760 18 C HN 0.330 nan 8.230 nan 0.000 0.432 19 H N 0.638 119.627 119.070 -0.135 0.000 2.504 19 H HA 0.627 5.183 4.556 -0.000 0.000 0.322 19 H C -1.046 174.036 175.328 -0.410 0.000 1.055 19 H CA -0.046 55.869 56.048 -0.222 0.000 1.231 19 H CB 1.228 30.972 29.762 -0.030 0.000 1.417 19 H HN 0.467 nan 8.280 nan 0.000 0.472 20 I N 3.931 124.251 120.570 -0.417 0.000 2.336 20 I HA 0.187 4.356 4.170 -0.000 0.000 0.292 20 I C 0.131 175.925 176.117 -0.538 0.000 0.991 20 I CA -0.200 60.900 61.300 -0.333 0.000 1.227 20 I CB 0.624 38.526 38.000 -0.162 0.000 1.366 20 I HN 0.507 nan 8.210 nan 0.000 0.466 21 H N 3.650 122.749 119.070 0.049 0.000 2.768 21 H HA 0.589 5.145 4.556 -0.000 0.000 0.371 21 H C -0.871 174.338 175.328 -0.197 0.000 1.151 21 H CA -1.070 54.910 56.048 -0.112 0.000 1.165 21 H CB 1.685 31.347 29.762 -0.166 0.000 1.722 21 H HN 0.375 nan 8.280 nan 0.000 0.543 22 K N 2.396 122.657 120.400 -0.232 0.000 2.265 22 K HA 0.320 4.640 4.320 -0.000 0.000 0.267 22 K C -1.326 175.061 176.600 -0.355 0.000 0.994 22 K CA -0.557 55.627 56.287 -0.172 0.000 0.860 22 K CB 1.127 33.574 32.500 -0.089 0.000 1.099 22 K HN 0.481 nan 8.250 nan 0.000 0.448 23 Y N 3.475 123.799 120.300 0.040 0.000 2.345 23 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 23 Y C -2.050 173.860 175.900 0.017 0.000 0.959 23 Y CA -2.731 55.382 58.100 0.022 0.000 1.204 23 Y CB 0.972 39.437 38.460 0.008 0.000 1.135 23 Y HN 0.474 nan 8.280 nan 0.000 0.477 24 P HA -0.039 nan 4.420 nan 0.000 0.266 24 P C -0.195 177.162 177.300 0.095 0.000 1.193 24 P CA -0.009 63.141 63.100 0.082 0.000 0.770 24 P CB 0.710 32.444 31.700 0.055 0.000 0.836 25 S N 1.909 117.651 115.700 0.070 0.000 2.593 25 S HA -0.033 4.436 4.470 -0.000 0.000 0.300 25 S C 0.605 175.242 174.600 0.061 0.000 1.267 25 S CA -0.047 58.191 58.200 0.063 0.000 1.065 25 S CB -0.374 62.855 63.200 0.049 0.000 0.807 25 S HN 0.550 nan 8.310 nan 0.000 0.499 26 K N -1.040 119.394 120.400 0.057 0.000 3.548 26 K HA -0.161 4.159 4.320 -0.000 0.000 0.296 26 K C 0.004 176.640 176.600 0.061 0.000 1.324 26 K CA 1.107 57.426 56.287 0.054 0.000 0.976 26 K CB -2.498 30.033 32.500 0.051 0.000 1.294 26 K HN 0.993 nan 8.250 nan 0.000 0.464 27 S N 1.106 116.851 115.700 0.075 0.000 2.505 27 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 27 S C 0.320 174.952 174.600 0.052 0.000 1.274 27 S CA -0.562 57.694 58.200 0.093 0.000 1.053 27 S CB 1.395 64.686 63.200 0.151 0.000 0.919 27 S HN 0.123 nan 8.310 nan 0.000 0.490 28 T N 4.164 118.752 114.554 0.056 0.000 2.916 28 T HA 0.193 4.543 4.350 -0.000 0.000 0.303 28 T C 0.959 175.554 174.700 -0.176 0.000 1.025 28 T CA -0.231 61.861 62.100 -0.012 0.000 1.142 28 T CB 0.437 69.385 68.868 0.133 0.000 0.947 28 T HN 0.535 nan 8.240 nan 0.000 0.544 29 L N 2.852 123.841 121.223 -0.390 0.000 2.349 29 L HA 0.452 4.792 4.340 -0.000 0.000 0.200 29 L C 0.684 177.149 176.870 -0.676 0.000 1.064 29 L CA 0.736 55.209 54.840 -0.612 0.000 0.821 29 L CB 0.077 41.637 42.059 -0.832 0.000 1.027 29 L HN 0.677 nan 8.230 nan 0.000 0.476 30 I N -3.514 116.655 120.570 -0.668 0.000 2.689 30 I HA 0.475 4.645 4.170 -0.000 0.000 0.299 30 I C -0.867 174.827 176.117 -0.704 0.000 1.059 30 I CA -0.753 60.147 61.300 -0.666 0.000 1.055 30 I CB 1.938 39.682 38.000 -0.427 0.000 1.243 30 I HN -0.056 nan 8.210 nan 0.000 0.425 31 H N 2.949 121.839 119.070 -0.299 0.000 2.710 31 H HA 0.295 4.851 4.556 -0.000 0.000 0.361 31 H C 0.128 175.159 175.328 -0.496 0.000 1.175 31 H CA -0.642 55.093 56.048 -0.522 0.000 1.206 31 H CB 1.819 31.309 29.762 -0.453 0.000 1.750 31 H HN 0.763 nan 8.280 nan 0.000 0.553 32 Q N 1.267 120.652 119.800 -0.691 0.000 2.082 32 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 32 Q C 1.848 177.761 176.000 -0.146 0.000 1.002 32 Q CA 2.407 57.977 55.803 -0.389 0.000 0.868 32 Q CB -0.436 27.991 28.738 -0.517 0.000 0.931 32 Q HN 0.922 nan 8.270 nan 0.000 0.414 33 G N -0.176 108.538 108.800 -0.144 0.000 2.551 33 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 33 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 33 G C 0.009 174.885 174.900 -0.040 0.000 1.137 33 G CA -0.180 44.882 45.100 -0.064 0.000 0.798 33 G HN 0.219 nan 8.290 nan 0.000 0.536 34 E N 1.947 122.118 120.200 -0.047 0.000 2.585 34 E HA 0.004 4.354 4.350 -0.000 0.000 0.252 34 E C 0.179 176.776 176.600 -0.006 0.000 0.981 34 E CA 0.418 56.806 56.400 -0.020 0.000 0.943 34 E CB 0.437 30.123 29.700 -0.024 0.000 0.923 34 E HN 0.422 nan 8.360 nan 0.000 0.486 35 K N 1.252 121.653 120.400 0.002 0.000 2.484 35 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 35 K C 0.146 176.755 176.600 0.015 0.000 1.013 35 K CA 0.000 56.298 56.287 0.018 0.000 1.029 35 K CB 0.400 32.910 32.500 0.016 0.000 0.902 35 K HN 0.419 nan 8.250 nan 0.000 0.481 36 A N 3.803 126.662 122.820 0.065 0.000 2.347 36 A HA 0.108 4.428 4.320 -0.000 0.000 0.287 36 A C -0.045 177.538 177.584 -0.002 0.000 1.199 36 A CA -0.297 51.784 52.037 0.073 0.000 0.851 36 A CB -0.058 19.108 19.000 0.276 0.000 1.118 36 A HN 0.871 nan 8.150 nan 0.000 0.525 37 E N 1.113 121.050 120.200 -0.437 0.000 3.085 37 E HA 0.203 4.553 4.350 -0.000 0.000 0.179 37 E C -1.214 174.746 176.600 -1.068 0.000 0.951 37 E CA -0.017 56.044 56.400 -0.564 0.000 1.326 37 E CB 1.047 30.639 29.700 -0.180 0.000 1.043 37 E HN 0.693 nan 8.360 nan 0.000 0.457 38 T N -0.218 113.323 114.554 -1.688 0.000 3.168 38 T HA 0.284 4.634 4.350 -0.000 0.000 0.373 38 T C -0.911 173.279 174.700 -0.850 0.000 1.681 38 T CA -0.908 60.461 62.100 -1.219 0.000 1.135 38 T CB 1.404 69.597 68.868 -1.126 0.000 1.477 38 T HN 0.089 nan 8.240 nan 0.000 0.480 39 L N 1.286 122.332 121.223 -0.296 0.000 2.989 39 L HA -0.080 4.260 4.340 -0.000 0.000 0.691 39 L C -1.417 175.167 176.870 -0.477 0.000 1.298 39 L CA 0.438 55.105 54.840 -0.289 0.000 1.239 39 L CB -1.591 40.323 42.059 -0.243 0.000 1.942 39 L HN 0.827 nan 8.230 nan 0.000 0.899 40 Y N 0.757 121.007 120.300 -0.084 0.000 2.528 40 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 40 Y C 0.106 176.027 175.900 0.035 0.000 1.093 40 Y CA -0.646 57.448 58.100 -0.009 0.000 1.134 40 Y CB 1.671 40.137 38.460 0.009 0.000 1.253 40 Y HN 0.291 nan 8.280 nan 0.000 0.478 41 Y N 1.512 121.868 120.300 0.094 0.000 2.512 41 Y HA 0.633 5.183 4.550 -0.000 0.000 0.348 41 Y C -1.328 174.715 175.900 0.239 0.000 0.990 41 Y CA -1.387 56.787 58.100 0.123 0.000 1.033 41 Y CB 1.357 39.734 38.460 -0.138 0.000 1.259 41 Y HN 0.533 nan 8.280 nan 0.000 0.461 42 I N 6.743 127.642 120.570 0.549 0.000 2.347 42 I HA 0.127 4.297 4.170 -0.000 0.000 0.283 42 I C 0.326 176.364 176.117 -0.131 0.000 1.058 42 I CA -0.294 61.094 61.300 0.145 0.000 1.202 42 I CB 1.367 39.517 38.000 0.251 0.000 1.386 42 I HN 0.615 nan 8.210 nan 0.000 0.475 43 V N 5.503 125.276 119.914 -0.235 0.000 2.970 43 V HA -0.020 4.099 4.120 -0.000 0.000 0.260 43 V C 0.912 176.977 176.094 -0.048 0.000 1.100 43 V CA 1.485 63.662 62.300 -0.204 0.000 1.122 43 V CB -0.904 30.826 31.823 -0.156 0.000 0.721 43 V HN 0.680 nan 8.190 nan 0.000 0.483 44 K N -2.744 117.658 120.400 0.004 0.000 2.615 44 K HA 0.493 4.813 4.320 -0.000 0.000 0.291 44 K C 0.345 176.974 176.600 0.048 0.000 1.017 44 K CA -0.238 56.066 56.287 0.029 0.000 0.882 44 K CB 1.863 34.377 32.500 0.024 0.000 1.522 44 K HN 0.118 nan 8.250 nan 0.000 0.412 45 G N 1.116 109.942 108.800 0.042 0.000 2.581 45 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.291 45 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.291 45 G C -0.484 174.445 174.900 0.048 0.000 1.277 45 G CA 0.371 45.496 45.100 0.042 0.000 0.959 45 G HN 1.274 nan 8.290 nan 0.000 0.554 46 S N -2.396 113.333 115.700 0.049 0.000 2.595 46 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 46 S C -0.522 174.116 174.600 0.063 0.000 1.145 46 S CA 0.425 58.660 58.200 0.057 0.000 0.825 46 S CB 1.589 64.815 63.200 0.044 0.000 1.107 46 S HN 2.426 nan 8.310 nan 0.000 0.461 47 V N -1.934 118.020 119.914 0.068 0.000 3.155 47 V HA 1.069 5.189 4.120 -0.000 0.000 0.313 47 V C -0.103 175.997 176.094 0.009 0.000 1.162 47 V CA -0.745 61.570 62.300 0.025 0.000 1.048 47 V CB 1.051 32.846 31.823 -0.047 0.000 1.092 47 V HN 1.880 nan 8.190 nan 0.000 0.447 48 A N 0.558 123.308 122.820 -0.117 0.000 2.374 48 A HA 0.856 5.176 4.320 -0.000 0.000 0.317 48 A C -0.812 176.611 177.584 -0.269 0.000 1.094 48 A CA -0.707 51.096 52.037 -0.389 0.000 0.765 48 A CB 1.861 20.632 19.000 -0.381 0.000 1.268 48 A HN 1.358 nan 8.150 nan 0.000 0.438 49 V N 4.182 123.900 119.914 -0.325 0.000 2.311 49 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 49 V C -0.239 175.749 176.094 -0.177 0.000 1.022 49 V CA -0.586 61.617 62.300 -0.161 0.000 0.830 49 V CB 0.579 32.337 31.823 -0.109 0.000 1.012 49 V HN 0.714 nan 8.190 nan 0.000 0.452 50 L N 5.803 126.941 121.223 -0.143 0.000 2.468 50 L HA 0.603 4.943 4.340 -0.000 0.000 0.254 50 L C 0.015 176.676 176.870 -0.349 0.000 1.171 50 L CA -0.084 54.551 54.840 -0.342 0.000 0.809 50 L CB 0.756 42.419 42.059 -0.660 0.000 1.155 50 L HN 0.484 nan 8.230 nan 0.000 0.473 51 I N 0.523 120.803 120.570 -0.482 0.000 2.750 51 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 51 I C -0.895 175.006 176.117 -0.360 0.000 1.498 51 I CA -0.824 60.267 61.300 -0.348 0.000 1.078 51 I CB 1.743 39.655 38.000 -0.147 0.000 1.423 51 I HN 0.596 nan 8.210 nan 0.000 0.423 52 K N 2.555 122.729 120.400 -0.376 0.000 2.318 52 K HA 0.709 5.029 4.320 -0.000 0.000 0.249 52 K C -0.659 175.877 176.600 -0.105 0.000 0.942 52 K CA -0.776 55.359 56.287 -0.254 0.000 0.808 52 K CB 2.906 35.218 32.500 -0.313 0.000 1.189 52 K HN 0.456 nan 8.250 nan 0.000 0.428 53 D N 1.106 121.464 120.400 -0.070 0.000 2.714 53 D HA 0.070 4.709 4.640 -0.000 0.000 0.259 53 D C -0.405 175.889 176.300 -0.010 0.000 1.242 53 D CA 0.486 54.469 54.000 -0.028 0.000 1.106 53 D CB 0.303 41.087 40.800 -0.026 0.000 0.931 53 D HN 0.687 nan 8.370 nan 0.000 0.231 54 E N -1.047 119.148 120.200 -0.009 0.000 2.405 54 E HA 0.352 4.702 4.350 -0.000 0.000 0.249 54 E C 0.217 176.813 176.600 -0.006 0.000 1.028 54 E CA -0.546 55.854 56.400 0.000 0.000 0.897 54 E CB 1.364 31.066 29.700 0.003 0.000 1.262 54 E HN 0.495 nan 8.360 nan 0.000 0.442 55 E N -0.357 119.843 120.200 0.000 0.000 5.229 55 E HA -0.316 4.033 4.350 -0.000 0.000 0.167 55 E C -0.035 176.563 176.600 -0.003 0.000 1.240 55 E CA 1.346 57.744 56.400 -0.002 0.000 2.124 55 E CB -1.019 28.676 29.700 -0.008 0.000 1.848 55 E HN 0.932 nan 8.360 nan 0.000 0.388 56 G N 1.124 109.917 108.800 -0.012 0.000 3.251 56 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.680 56 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.680 56 G C -0.694 174.182 174.900 -0.039 0.000 1.129 56 G CA 0.465 45.554 45.100 -0.018 0.000 0.994 56 G HN 0.365 nan 8.290 nan 0.000 0.450 57 K N 0.411 120.764 120.400 -0.079 0.000 2.507 57 K HA 0.536 4.855 4.320 -0.000 0.000 0.284 57 K C -0.049 176.449 176.600 -0.170 0.000 1.038 57 K CA -0.895 55.336 56.287 -0.094 0.000 0.903 57 K CB 1.318 33.775 32.500 -0.072 0.000 1.531 57 K HN 0.274 nan 8.250 nan 0.000 0.430 58 E N 1.798 121.902 120.200 -0.160 0.000 2.364 58 E HA 0.158 4.507 4.350 -0.000 0.000 0.270 58 E C -0.345 176.132 176.600 -0.206 0.000 1.398 58 E CA -0.213 56.051 56.400 -0.227 0.000 1.721 58 E CB 0.179 29.781 29.700 -0.163 0.000 1.525 58 E HN 0.308 nan 8.360 nan 0.000 0.446 59 M N 0.830 120.311 119.600 -0.199 0.000 2.214 59 M HA -0.062 4.418 4.480 -0.000 0.000 0.306 59 M C 0.599 176.783 176.300 -0.193 0.000 0.998 59 M CA 1.126 56.335 55.300 -0.151 0.000 1.071 59 M CB 0.386 32.912 32.600 -0.123 0.000 1.466 59 M HN 0.262 nan 8.290 nan 0.000 0.433 60 I N 0.256 120.740 120.570 -0.143 0.000 3.941 60 I HA 0.356 4.526 4.170 -0.000 0.000 0.253 60 I C 0.592 176.631 176.117 -0.130 0.000 1.212 60 I CA -0.620 60.579 61.300 -0.168 0.000 1.245 60 I CB 1.853 39.765 38.000 -0.147 0.000 1.413 60 I HN 0.722 nan 8.210 nan 0.000 0.491 61 L N -1.193 119.955 121.223 -0.125 0.000 3.003 61 L HA 0.127 4.467 4.340 -0.000 0.000 0.335 61 L C -0.069 176.772 176.870 -0.049 0.000 1.038 61 L CA 0.408 55.206 54.840 -0.070 0.000 1.555 61 L CB 0.909 42.931 42.059 -0.061 0.000 2.586 61 L HN 0.681 nan 8.230 nan 0.000 0.563 62 S N -1.752 113.880 115.700 -0.115 0.000 2.683 62 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 62 S C -2.241 172.232 174.600 -0.212 0.000 1.165 62 S CA -0.288 57.877 58.200 -0.058 0.000 0.840 62 S CB 1.455 64.647 63.200 -0.013 0.000 1.169 62 S HN 0.045 nan 8.310 nan 0.000 0.490 63 Y N 0.451 120.736 120.300 -0.023 0.000 2.470 63 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 63 Y C -0.897 174.981 175.900 -0.036 0.000 1.021 63 Y CA -0.641 57.425 58.100 -0.057 0.000 1.025 63 Y CB 1.837 40.218 38.460 -0.132 0.000 1.266 63 Y HN 0.588 nan 8.280 nan 0.000 0.448 64 L N 3.797 125.097 121.223 0.128 0.000 2.349 64 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 64 L C -0.383 176.544 176.870 0.094 0.000 0.996 64 L CA -0.675 54.222 54.840 0.095 0.000 0.825 64 L CB 1.516 43.621 42.059 0.076 0.000 1.243 64 L HN 0.610 nan 8.230 nan 0.000 0.412 65 N N 1.932 120.681 118.700 0.082 0.000 2.566 65 N HA 0.215 4.955 4.740 -0.000 0.000 0.299 65 N C -0.773 174.799 175.510 0.102 0.000 1.277 65 N CA -0.518 52.574 53.050 0.070 0.000 0.965 65 N CB 0.806 39.320 38.487 0.045 0.000 1.142 65 N HN 0.583 nan 8.380 nan 0.000 0.596 66 Q N -0.626 119.230 119.800 0.093 0.000 2.304 66 Q HA 0.426 4.766 4.340 -0.000 0.000 0.260 66 Q C 0.284 176.380 176.000 0.161 0.000 0.965 66 Q CA -0.079 55.797 55.803 0.121 0.000 0.898 66 Q CB 0.424 29.209 28.738 0.079 0.000 1.196 66 Q HN 0.774 nan 8.270 nan 0.000 0.402 67 G N 2.273 111.258 108.800 0.308 0.000 2.135 67 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.183 67 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.183 67 G C -0.881 174.088 174.900 0.115 0.000 1.004 67 G CA -0.045 45.255 45.100 0.334 0.000 0.677 67 G HN 0.698 nan 8.290 nan 0.000 0.512 68 D N -1.076 119.456 120.400 0.219 0.000 2.531 68 D HA 0.813 5.453 4.640 -0.000 0.000 0.244 68 D C -0.120 176.356 176.300 0.294 0.000 1.090 68 D CA -0.363 53.628 54.000 -0.015 0.000 0.989 68 D CB 1.463 42.292 40.800 0.050 0.000 1.433 68 D HN -0.098 nan 8.370 nan 0.000 0.492 69 F N -0.126 119.821 119.950 -0.006 0.000 2.732 69 F HA 0.610 5.137 4.527 -0.000 0.000 0.394 69 F C 0.236 176.083 175.800 0.079 0.000 1.194 69 F CA -1.195 56.822 58.000 0.029 0.000 1.127 69 F CB 0.529 39.477 39.000 -0.085 0.000 1.470 69 F HN 0.108 nan 8.300 nan 0.000 0.505 70 I N 1.046 121.813 120.570 0.329 0.000 5.490 70 I HA 0.106 4.276 4.170 -0.000 0.000 0.253 70 I C -0.020 176.246 176.117 0.249 0.000 1.813 70 I CA 0.590 62.031 61.300 0.235 0.000 2.033 70 I CB -0.545 37.561 38.000 0.176 0.000 3.349 70 I HN 0.811 nan 8.210 nan 0.000 0.171 71 G N 3.630 112.596 108.800 0.276 0.000 2.749 71 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 71 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 71 G C 0.475 175.511 174.900 0.227 0.000 1.364 71 G CA 1.746 46.982 45.100 0.227 0.000 0.888 71 G HN 1.265 nan 8.290 nan 0.000 0.566 72 E N -2.781 117.516 120.200 0.162 0.000 3.859 72 E HA -0.342 4.008 4.350 -0.000 0.000 0.218 72 E C 2.166 178.934 176.600 0.281 0.000 1.195 72 E CA 1.960 58.497 56.400 0.229 0.000 2.145 72 E CB -1.615 28.229 29.700 0.239 0.000 1.807 72 E HN 1.025 nan 8.360 nan 0.000 0.338 73 L N 0.830 122.201 121.223 0.247 0.000 2.137 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 73 L C 2.464 179.435 176.870 0.168 0.000 1.085 73 L CA 1.780 56.754 54.840 0.223 0.000 0.760 73 L CB -0.766 41.393 42.059 0.167 0.000 0.893 73 L HN 0.521 nan 8.230 nan 0.000 0.434 74 G N -0.110 108.744 108.800 0.090 0.000 2.547 74 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 74 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 74 G C 1.232 175.843 174.900 -0.482 0.000 1.254 74 G CA 0.446 45.517 45.100 -0.048 0.000 0.817 74 G HN 0.083 nan 8.290 nan 0.000 0.551 75 L N 0.636 121.075 121.223 -1.306 0.000 3.329 75 L HA -0.305 4.035 4.340 -0.000 0.000 0.223 75 L C 2.657 179.215 176.870 -0.520 0.000 3.207 75 L CA 2.591 56.794 54.840 -1.062 0.000 1.241 75 L CB -1.672 39.767 42.059 -1.033 0.000 2.511 75 L HN 0.370 nan 8.230 nan 0.000 0.489 76 F N 0.058 119.910 119.950 -0.162 0.000 2.204 76 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 76 F C 2.486 178.251 175.800 -0.060 0.000 1.058 76 F CA 1.866 59.820 58.000 -0.076 0.000 1.313 76 F CB -0.638 38.338 39.000 -0.039 0.000 1.051 76 F HN 0.482 nan 8.300 nan 0.000 0.505 77 E N -0.593 119.699 120.200 0.153 0.000 2.127 77 E HA 0.036 4.385 4.350 -0.000 0.000 0.191 77 E C -0.014 176.618 176.600 0.053 0.000 0.964 77 E CA 0.379 56.839 56.400 0.100 0.000 0.832 77 E CB 0.079 29.834 29.700 0.091 0.000 0.790 77 E HN 0.329 nan 8.360 nan 0.000 0.465 78 E N -0.991 119.222 120.200 0.023 0.000 7.677 78 E HA -0.135 4.214 4.350 -0.000 0.000 0.462 78 E C -0.174 176.459 176.600 0.055 0.000 0.444 78 E CA 0.305 56.724 56.400 0.031 0.000 0.787 78 E CB -0.548 29.167 29.700 0.025 0.000 0.972 78 E HN 0.480 nan 8.360 nan 0.000 0.265 79 G N 2.010 110.853 108.800 0.072 0.000 2.415 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.283 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.283 79 G C -0.300 174.640 174.900 0.066 0.000 1.014 79 G CA 0.896 46.035 45.100 0.065 0.000 1.323 79 G HN 0.535 nan 8.290 nan 0.000 0.502 80 Q N -0.551 119.299 119.800 0.084 0.000 2.389 80 Q HA 0.594 4.933 4.340 -0.000 0.000 0.277 80 Q C -0.903 175.144 176.000 0.078 0.000 1.082 80 Q CA -0.894 54.958 55.803 0.081 0.000 0.810 80 Q CB 1.779 30.576 28.738 0.097 0.000 1.374 80 Q HN 0.427 nan 8.270 nan 0.000 0.422 81 E N 2.180 122.419 120.200 0.064 0.000 2.145 81 E HA 0.233 4.582 4.350 -0.000 0.000 0.270 81 E C -0.337 176.300 176.600 0.062 0.000 0.906 81 E CA -0.441 55.990 56.400 0.052 0.000 0.761 81 E CB 0.780 30.503 29.700 0.038 0.000 1.116 81 E HN 0.565 nan 8.360 nan 0.000 0.408 82 R N 3.161 123.697 120.500 0.060 0.000 2.541 82 R HA 0.119 4.459 4.340 -0.000 0.000 0.245 82 R C 0.826 177.185 176.300 0.099 0.000 1.154 82 R CA 0.226 56.372 56.100 0.077 0.000 1.179 82 R CB -0.468 29.874 30.300 0.069 0.000 1.189 82 R HN 0.440 nan 8.270 nan 0.000 0.526 83 S N 1.248 117.017 115.700 0.115 0.000 3.905 83 S HA -0.405 4.064 4.470 -0.000 0.000 0.537 83 S C 1.159 175.946 174.600 0.311 0.000 0.934 83 S CA 1.699 60.020 58.200 0.201 0.000 3.401 83 S CB -1.271 62.050 63.200 0.201 0.000 2.340 83 S HN 0.772 nan 8.310 nan 0.000 0.480 84 A N 0.249 123.316 122.820 0.411 0.000 2.304 84 A HA 0.517 4.837 4.320 -0.000 0.000 0.271 84 A C 0.277 178.011 177.584 0.251 0.000 1.091 84 A CA 0.320 52.710 52.037 0.589 0.000 0.812 84 A CB 0.249 19.502 19.000 0.422 0.000 1.056 84 A HN 1.223 nan 8.150 nan 0.000 0.489 85 W N 1.458 122.712 121.300 -0.078 0.000 0.997 85 W HA -0.092 4.568 4.660 -0.000 0.000 0.317 85 W C -1.553 174.890 176.519 -0.127 0.000 1.273 85 W CA -0.691 56.608 57.345 -0.078 0.000 0.450 85 W CB -1.339 28.094 29.460 -0.045 0.000 2.353 85 W HN 0.525 nan 8.180 nan 0.000 0.857 86 V N 3.033 122.943 119.914 -0.006 0.000 2.555 86 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 86 V C 0.772 176.800 176.094 -0.110 0.000 1.044 86 V CA 0.466 62.707 62.300 -0.097 0.000 1.026 86 V CB 1.536 33.220 31.823 -0.233 0.000 0.981 86 V HN 0.124 nan 8.190 nan 0.000 0.480 87 R N 3.537 123.995 120.500 -0.071 0.000 2.686 87 R HA 0.683 5.022 4.340 -0.000 0.000 0.283 87 R C -0.391 175.870 176.300 -0.065 0.000 0.978 87 R CA -0.707 55.361 56.100 -0.053 0.000 0.897 87 R CB 1.751 32.068 30.300 0.027 0.000 1.192 87 R HN 0.772 nan 8.270 nan 0.000 0.457 88 A N 4.214 126.999 122.820 -0.059 0.000 2.473 88 A HA 0.060 4.380 4.320 -0.000 0.000 0.282 88 A C 1.053 178.654 177.584 0.029 0.000 1.163 88 A CA 0.083 52.111 52.037 -0.015 0.000 0.827 88 A CB 0.199 19.221 19.000 0.036 0.000 1.098 88 A HN 0.978 nan 8.150 nan 0.000 0.515 89 K N 1.952 122.379 120.400 0.044 0.000 1.984 89 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 89 K C 1.260 177.897 176.600 0.062 0.000 1.046 89 K CA 1.797 58.131 56.287 0.078 0.000 0.934 89 K CB -0.083 32.501 32.500 0.141 0.000 0.717 89 K HN 0.728 nan 8.250 nan 0.000 0.438 90 T N -1.328 113.258 114.554 0.054 0.000 2.910 90 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 90 T C -0.697 174.036 174.700 0.055 0.000 0.989 90 T CA -0.521 61.606 62.100 0.045 0.000 0.968 90 T CB 1.193 70.081 68.868 0.033 0.000 1.135 90 T HN 0.279 nan 8.240 nan 0.000 0.562 91 A N 0.384 123.234 122.820 0.049 0.000 2.462 91 A HA 0.553 4.873 4.320 -0.000 0.000 0.243 91 A C 0.568 178.192 177.584 0.067 0.000 1.076 91 A CA 0.061 52.133 52.037 0.059 0.000 0.773 91 A CB -1.461 17.563 19.000 0.041 0.000 1.010 91 A HN 1.754 nan 8.150 nan 0.000 0.493 92 C N 0.754 120.112 119.300 0.097 0.000 3.268 92 C HA 0.633 5.093 4.460 -0.000 0.000 0.374 92 C C -1.288 173.805 174.990 0.171 0.000 1.126 92 C CA -0.835 58.247 59.018 0.106 0.000 1.162 92 C CB 0.597 28.392 27.740 0.092 0.000 1.503 92 C HN 1.109 nan 8.230 nan 0.000 0.538 93 E N 1.891 122.171 120.200 0.134 0.000 2.346 93 E HA 0.610 4.959 4.350 -0.000 0.000 0.239 93 E C -0.383 176.308 176.600 0.152 0.000 0.943 93 E CA -0.573 55.920 56.400 0.155 0.000 0.751 93 E CB 1.051 30.784 29.700 0.056 0.000 1.241 93 E HN 0.723 nan 8.360 nan 0.000 0.423 94 V N 1.271 121.349 119.914 0.273 0.000 3.083 94 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 94 V C 0.391 176.641 176.094 0.260 0.000 1.077 94 V CA -0.507 61.925 62.300 0.219 0.000 1.073 94 V CB 1.439 33.422 31.823 0.266 0.000 1.081 94 V HN 0.822 nan 8.190 nan 0.000 0.474 95 A N 2.328 125.264 122.820 0.193 0.000 2.343 95 A HA 0.725 5.045 4.320 -0.000 0.000 0.308 95 A C -0.399 177.308 177.584 0.206 0.000 1.092 95 A CA -0.676 51.459 52.037 0.163 0.000 0.751 95 A CB 0.945 19.975 19.000 0.050 0.000 1.203 95 A HN 0.920 nan 8.150 nan 0.000 0.452 96 E N 1.599 121.933 120.200 0.222 0.000 2.227 96 E HA 0.744 5.094 4.350 -0.000 0.000 0.268 96 E C -1.494 175.101 176.600 -0.009 0.000 0.907 96 E CA -0.718 55.705 56.400 0.038 0.000 0.786 96 E CB 2.073 31.738 29.700 -0.058 0.000 1.191 96 E HN 0.443 nan 8.360 nan 0.000 0.411 97 I N 1.450 121.926 120.570 -0.157 0.000 2.619 97 I HA 0.195 4.364 4.170 -0.000 0.000 0.292 97 I C -0.563 175.460 176.117 -0.156 0.000 1.100 97 I CA -0.451 60.776 61.300 -0.122 0.000 1.043 97 I CB 2.235 40.130 38.000 -0.176 0.000 1.239 97 I HN 0.773 nan 8.210 nan 0.000 0.420 98 S N 5.808 121.458 115.700 -0.083 0.000 2.566 98 S HA 0.014 4.484 4.470 -0.000 0.000 0.280 98 S C 1.099 175.714 174.600 0.026 0.000 1.343 98 S CA 0.254 58.401 58.200 -0.088 0.000 1.036 98 S CB 0.032 63.217 63.200 -0.024 0.000 0.866 98 S HN 0.681 nan 8.310 nan 0.000 0.526 99 Y N 1.425 121.692 120.300 -0.056 0.000 2.315 99 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 99 Y C 2.642 178.572 175.900 0.051 0.000 1.154 99 Y CA 1.399 59.487 58.100 -0.020 0.000 1.229 99 Y CB -0.054 38.383 38.460 -0.038 0.000 0.980 99 Y HN 0.739 nan 8.280 nan 0.000 0.540 100 K N 0.763 121.276 120.400 0.188 0.000 2.128 100 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 100 K C 2.087 178.746 176.600 0.097 0.000 1.050 100 K CA 0.863 57.220 56.287 0.117 0.000 0.966 100 K CB 0.028 32.572 32.500 0.074 0.000 0.759 100 K HN 0.035 nan 8.250 nan 0.000 0.454 101 K N 0.039 120.491 120.400 0.087 0.000 2.097 101 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 101 K C 1.878 178.533 176.600 0.092 0.000 1.049 101 K CA 1.213 57.536 56.287 0.061 0.000 0.933 101 K CB -0.254 32.260 32.500 0.022 0.000 0.717 101 K HN 0.087 nan 8.250 nan 0.000 0.442 102 F N 1.768 121.717 119.950 -0.003 0.000 2.126 102 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 102 F C 1.915 177.744 175.800 0.047 0.000 1.096 102 F CA 1.543 59.560 58.000 0.029 0.000 1.255 102 F CB -0.076 38.964 39.000 0.066 0.000 0.997 102 F HN -0.045 nan 8.300 nan 0.000 0.479 103 R N -0.130 120.398 120.500 0.047 0.000 2.200 103 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 103 R C 2.127 178.376 176.300 -0.084 0.000 1.127 103 R CA 1.562 57.625 56.100 -0.062 0.000 0.989 103 R CB -0.358 29.946 30.300 0.005 0.000 0.869 103 R HN 0.516 nan 8.270 nan 0.000 0.459 104 Q N 0.210 119.983 119.800 -0.045 0.000 2.062 104 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 104 Q C 2.218 178.199 176.000 -0.031 0.000 0.967 104 Q CA 0.908 56.697 55.803 -0.023 0.000 0.832 104 Q CB -0.001 28.742 28.738 0.010 0.000 0.899 104 Q HN 0.284 nan 8.270 nan 0.000 0.442 105 L N 0.629 121.821 121.223 -0.050 0.000 2.081 105 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 105 L C 2.158 179.026 176.870 -0.003 0.000 1.080 105 L CA 0.586 55.452 54.840 0.044 0.000 0.754 105 L CB -0.561 41.507 42.059 0.016 0.000 0.893 105 L HN 0.299 nan 8.230 nan 0.000 0.433 106 I N -0.262 120.169 120.570 -0.231 0.000 2.248 106 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 106 I C 2.694 178.751 176.117 -0.099 0.000 1.107 106 I CA 1.503 62.670 61.300 -0.221 0.000 1.373 106 I CB -1.230 36.609 38.000 -0.267 0.000 1.055 106 I HN 0.408 nan 8.210 nan 0.000 0.418 107 Q N 0.161 119.922 119.800 -0.066 0.000 2.020 107 Q HA -0.053 4.286 4.340 -0.000 0.000 0.198 107 Q C 2.606 178.589 176.000 -0.028 0.000 0.974 107 Q CA 1.101 56.882 55.803 -0.037 0.000 0.829 107 Q CB -0.842 27.884 28.738 -0.020 0.000 0.894 107 Q HN 0.362 nan 8.270 nan 0.000 0.433 108 V N 1.874 121.793 119.914 0.008 0.000 2.282 108 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 108 V C 1.102 177.142 176.094 -0.089 0.000 1.057 108 V CA 1.725 64.038 62.300 0.023 0.000 1.032 108 V CB -0.294 31.630 31.823 0.167 0.000 0.645 108 V HN 0.379 nan 8.190 nan 0.000 0.447 109 N N -1.311 117.290 118.700 -0.165 0.000 2.824 109 N HA 0.205 4.945 4.740 -0.000 0.000 0.224 109 N C -2.351 173.019 175.510 -0.233 0.000 1.418 109 N CA -1.209 51.648 53.050 -0.323 0.000 0.743 109 N CB 1.433 39.470 38.487 -0.750 0.000 1.395 109 N HN -0.014 nan 8.380 nan 0.000 0.548 110 P HA -0.144 nan 4.420 nan 0.000 0.219 110 P C 0.913 178.173 177.300 -0.067 0.000 1.144 110 P CA 1.015 64.065 63.100 -0.083 0.000 0.806 110 P CB 0.363 32.027 31.700 -0.059 0.000 0.771 111 D N -0.857 119.478 120.400 -0.107 0.000 2.220 111 D HA -0.215 4.424 4.640 -0.000 0.000 0.198 111 D C 1.523 177.805 176.300 -0.030 0.000 1.001 111 D CA 0.961 54.910 54.000 -0.085 0.000 0.875 111 D CB -0.619 40.098 40.800 -0.138 0.000 0.921 111 D HN 0.066 nan 8.370 nan 0.000 0.454 112 I N -0.352 120.217 120.570 -0.001 0.000 2.761 112 I HA -0.038 4.132 4.170 -0.000 0.000 0.261 112 I C 1.804 178.032 176.117 0.186 0.000 1.198 112 I CA 0.374 61.755 61.300 0.136 0.000 1.482 112 I CB -0.182 38.035 38.000 0.361 0.000 1.100 112 I HN 0.057 nan 8.210 nan 0.000 0.445 113 L N 0.208 121.498 121.223 0.112 0.000 2.056 113 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 113 L C 2.297 179.254 176.870 0.146 0.000 1.078 113 L CA 1.867 56.804 54.840 0.162 0.000 0.749 113 L CB -0.689 41.415 42.059 0.074 0.000 0.901 113 L HN 0.170 nan 8.230 nan 0.000 0.433 114 M N -0.574 119.070 119.600 0.073 0.000 2.082 114 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 114 M C 2.300 178.609 176.300 0.015 0.000 1.071 114 M CA 1.686 57.010 55.300 0.040 0.000 1.103 114 M CB -1.425 31.179 32.600 0.007 0.000 1.307 114 M HN 0.268 nan 8.290 nan 0.000 0.409 115 R N 0.898 121.396 120.500 -0.003 0.000 2.369 115 R HA -0.017 4.323 4.340 -0.000 0.000 0.200 115 R C 1.801 178.011 176.300 -0.151 0.000 1.046 115 R CA 0.307 56.359 56.100 -0.080 0.000 1.057 115 R CB -0.039 30.213 30.300 -0.080 0.000 0.888 115 R HN 0.485 nan 8.270 nan 0.000 0.474 116 L N -1.655 119.567 121.223 -0.002 0.000 2.526 116 L HA 0.173 4.513 4.340 -0.000 0.000 0.210 116 L C 1.318 178.228 176.870 0.067 0.000 1.048 116 L CA 0.372 55.246 54.840 0.057 0.000 0.852 116 L CB 0.133 42.420 42.059 0.379 0.000 1.128 116 L HN 0.058 nan 8.230 nan 0.000 0.482 117 S N 0.857 116.616 115.700 0.099 0.000 2.453 117 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 117 S C 2.046 176.655 174.600 0.015 0.000 1.005 117 S CA 0.937 59.187 58.200 0.083 0.000 0.949 117 S CB -0.133 63.124 63.200 0.095 0.000 0.774 117 S HN 0.615 nan 8.310 nan 0.000 0.510 118 A N 1.667 124.473 122.820 -0.022 0.000 1.859 118 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 118 A C 2.098 179.638 177.584 -0.074 0.000 1.198 118 A CA 2.053 54.058 52.037 -0.054 0.000 0.629 118 A CB -0.989 17.962 19.000 -0.082 0.000 0.830 118 A HN 0.432 nan 8.150 nan 0.000 0.446 119 Q N -0.979 118.741 119.800 -0.134 0.000 2.029 119 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 119 Q C 2.156 178.130 176.000 -0.043 0.000 0.999 119 Q CA 2.605 58.332 55.803 -0.127 0.000 0.857 119 Q CB -0.346 28.269 28.738 -0.206 0.000 0.926 119 Q HN 0.713 nan 8.270 nan 0.000 0.415 120 M N -0.682 118.919 119.600 0.002 0.000 2.226 120 M HA -0.333 4.147 4.480 -0.000 0.000 0.257 120 M C 1.933 178.237 176.300 0.008 0.000 1.070 120 M CA 2.438 57.754 55.300 0.027 0.000 1.087 120 M CB -0.449 32.184 32.600 0.054 0.000 1.278 120 M HN 0.317 nan 8.290 nan 0.000 0.426 121 A N 1.020 123.840 122.820 0.000 0.000 1.849 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 121 A C 2.169 179.749 177.584 -0.006 0.000 1.202 121 A CA 2.539 54.572 52.037 -0.006 0.000 0.629 121 A CB -1.269 17.726 19.000 -0.008 0.000 0.834 121 A HN 0.751 nan 8.150 nan 0.000 0.447 122 R N -0.416 120.076 120.500 -0.013 0.000 2.206 122 R HA -0.255 4.085 4.340 -0.000 0.000 0.240 122 R C 0.409 176.709 176.300 -0.001 0.000 1.117 122 R CA 2.259 58.352 56.100 -0.012 0.000 0.915 122 R CB -0.650 29.635 30.300 -0.025 0.000 0.888 122 R HN 0.294 nan 8.270 nan 0.000 0.432 123 R N 1.381 121.882 120.500 0.001 0.000 4.980 123 R HA 0.185 4.525 4.340 -0.000 0.000 0.190 123 R C 0.673 176.983 176.300 0.016 0.000 2.095 123 R CA 0.146 56.255 56.100 0.015 0.000 1.717 123 R CB -0.623 29.689 30.300 0.020 0.000 1.337 123 R HN 0.367 nan 8.270 nan 0.000 0.820 124 L N -1.097 120.132 121.223 0.011 0.000 3.794 124 L HA 0.101 4.440 4.340 -0.000 0.000 0.185 124 L C 1.656 178.532 176.870 0.011 0.000 1.179 124 L CA -0.065 54.780 54.840 0.009 0.000 0.903 124 L CB -0.771 41.288 42.059 0.001 0.000 1.582 124 L HN 0.223 nan 8.230 nan 0.000 0.677 125 Q N 0.087 119.891 119.800 0.006 0.000 2.282 125 Q HA -0.337 4.003 4.340 -0.000 0.000 0.220 125 Q C 1.761 177.770 176.000 0.015 0.000 1.057 125 Q CA 3.082 58.889 55.803 0.007 0.000 0.978 125 Q CB -0.639 28.102 28.738 0.005 0.000 1.075 125 Q HN 0.447 nan 8.270 nan 0.000 0.436 126 V N -0.307 119.620 119.914 0.022 0.000 2.221 126 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 126 V C 1.468 177.584 176.094 0.036 0.000 1.043 126 V CA 2.248 64.569 62.300 0.033 0.000 0.996 126 V CB -0.854 30.992 31.823 0.039 0.000 0.636 126 V HN 0.296 nan 8.190 nan 0.000 0.454 127 T N 0.590 115.163 114.554 0.033 0.000 4.647 127 T HA 0.213 4.563 4.350 -0.000 0.000 0.224 127 T C 0.828 175.540 174.700 0.021 0.000 0.928 127 T CA 0.763 62.882 62.100 0.031 0.000 0.969 127 T CB -0.275 68.607 68.868 0.023 0.000 1.425 127 T HN 0.505 nan 8.240 nan 0.000 1.045 128 S N 0.771 116.482 115.700 0.019 0.000 2.560 128 S HA 0.085 4.554 4.470 -0.000 0.000 0.281 128 S C 0.954 175.560 174.600 0.010 0.000 1.075 128 S CA -0.481 57.725 58.200 0.010 0.000 1.295 128 S CB 0.521 63.721 63.200 0.001 0.000 1.156 128 S HN 0.528 nan 8.310 nan 0.000 0.627 129 E N 1.700 121.913 120.200 0.022 0.000 2.304 129 E HA 0.240 4.590 4.350 -0.000 0.000 0.212 129 E C -0.196 176.442 176.600 0.064 0.000 1.185 129 E CA 0.182 56.596 56.400 0.023 0.000 1.326 129 E CB 0.264 29.982 29.700 0.030 0.000 1.283 129 E HN 0.318 nan 8.360 nan 0.000 0.440 134 L N -0.149 121.127 121.223 0.088 0.000 2.012 134 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 134 L C 2.559 179.469 176.870 0.067 0.000 1.073 134 L CA 2.418 57.297 54.840 0.065 0.000 0.748 134 L CB -0.835 41.248 42.059 0.039 0.000 0.891 134 L HN 0.790 nan 8.230 nan 0.000 0.431 135 A N -0.306 122.561 122.820 0.078 0.000 1.940 135 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 135 A C 2.164 179.810 177.584 0.102 0.000 1.176 135 A CA 1.667 53.748 52.037 0.072 0.000 0.631 135 A CB -0.797 18.245 19.000 0.071 0.000 0.814 135 A HN 0.425 nan 8.150 nan 0.000 0.446 136 F N 0.471 120.420 119.950 -0.002 0.000 2.146 136 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 136 F C 1.797 177.596 175.800 -0.002 0.000 1.096 136 F CA 1.506 59.505 58.000 -0.002 0.000 1.275 136 F CB -0.245 38.754 39.000 -0.002 0.000 1.008 136 F HN 0.122 nan 8.300 nan 0.000 0.480 137 L N -0.275 120.915 121.223 -0.056 0.000 2.291 137 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 137 L C 1.998 178.786 176.870 -0.137 0.000 1.120 137 L CA 1.051 55.802 54.840 -0.149 0.000 0.799 137 L CB -0.733 41.321 42.059 -0.008 0.000 0.925 137 L HN 0.111 nan 8.230 nan 0.000 0.446 138 D N 0.078 120.429 120.400 -0.082 0.000 2.097 138 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 138 D C 2.218 178.462 176.300 -0.094 0.000 0.984 138 D CA 1.046 55.008 54.000 -0.064 0.000 0.826 138 D CB 0.172 40.956 40.800 -0.026 0.000 0.973 138 D HN 0.004 nan 8.370 nan 0.000 0.460 139 V N 0.336 120.177 119.914 -0.121 0.000 2.407 139 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 139 V C 2.472 178.456 176.094 -0.183 0.000 1.055 139 V CA 1.960 64.182 62.300 -0.129 0.000 1.049 139 V CB -0.833 30.922 31.823 -0.112 0.000 0.662 139 V HN 0.240 nan 8.190 nan 0.000 0.455 140 T N 0.544 114.919 114.554 -0.299 0.000 2.746 140 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 140 T C 1.926 176.530 174.700 -0.161 0.000 1.039 140 T CA 1.597 63.523 62.100 -0.289 0.000 1.142 140 T CB -0.615 68.012 68.868 -0.402 0.000 0.866 140 T HN 0.623 nan 8.240 nan 0.000 0.444 141 G N 1.201 109.923 108.800 -0.130 0.000 2.408 141 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.217 141 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.217 141 G C 1.743 176.603 174.900 -0.067 0.000 1.150 141 G CA 0.160 45.212 45.100 -0.081 0.000 0.776 141 G HN 0.401 nan 8.290 nan 0.000 0.542 142 R N -0.204 120.253 120.500 -0.071 0.000 2.075 142 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 142 R C 2.552 178.819 176.300 -0.055 0.000 1.126 142 R CA 0.963 57.030 56.100 -0.055 0.000 0.963 142 R CB -0.360 29.910 30.300 -0.050 0.000 0.858 142 R HN 0.374 nan 8.270 nan 0.000 0.435 143 I N 0.619 121.148 120.570 -0.069 0.000 2.252 143 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 143 I C 2.605 178.687 176.117 -0.059 0.000 1.102 143 I CA 1.099 62.361 61.300 -0.064 0.000 1.385 143 I CB -0.410 37.545 38.000 -0.075 0.000 1.064 143 I HN 0.164 nan 8.210 nan 0.000 0.414 144 A N 0.154 122.936 122.820 -0.063 0.000 1.933 144 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 144 A C 2.326 179.885 177.584 -0.042 0.000 1.175 144 A CA 1.848 53.853 52.037 -0.053 0.000 0.628 144 A CB -0.689 18.281 19.000 -0.050 0.000 0.814 144 A HN 0.519 nan 8.150 nan 0.000 0.444 145 Q N -0.787 118.989 119.800 -0.040 0.000 2.084 145 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 145 Q C 2.001 177.983 176.000 -0.031 0.000 0.978 145 Q CA 2.079 57.863 55.803 -0.032 0.000 0.844 145 Q CB -0.280 28.440 28.738 -0.030 0.000 0.898 145 Q HN 0.594 nan 8.270 nan 0.000 0.426 146 T N 1.452 115.985 114.554 -0.034 0.000 2.746 146 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 146 T C 1.782 176.462 174.700 -0.034 0.000 1.039 146 T CA 1.239 63.320 62.100 -0.032 0.000 1.142 146 T CB -0.139 68.709 68.868 -0.033 0.000 0.866 146 T HN 0.251 nan 8.240 nan 0.000 0.444 147 L N 0.240 121.437 121.223 -0.042 0.000 2.109 147 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 147 L C 2.469 179.313 176.870 -0.044 0.000 1.086 147 L CA 0.792 55.602 54.840 -0.049 0.000 0.760 147 L CB -0.539 41.482 42.059 -0.063 0.000 0.910 147 L HN 0.217 nan 8.230 nan 0.000 0.437 148 L N 0.089 121.290 121.223 -0.037 0.000 2.046 148 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 148 L C 2.160 179.017 176.870 -0.021 0.000 1.077 148 L CA 1.752 56.576 54.840 -0.027 0.000 0.747 148 L CB -0.263 41.784 42.059 -0.020 0.000 0.896 148 L HN 0.343 nan 8.230 nan 0.000 0.432 149 N N -0.678 118.009 118.700 -0.021 0.000 2.142 149 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 149 N C 1.884 177.384 175.510 -0.017 0.000 1.023 149 N CA 1.113 54.153 53.050 -0.017 0.000 0.852 149 N CB -0.074 38.403 38.487 -0.016 0.000 0.998 149 N HN 0.311 nan 8.380 nan 0.000 0.424 150 L N 0.778 121.988 121.223 -0.022 0.000 2.093 150 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 150 L C 2.412 179.270 176.870 -0.020 0.000 1.085 150 L CA 0.428 55.255 54.840 -0.021 0.000 0.755 150 L CB -0.474 41.570 42.059 -0.025 0.000 0.904 150 L HN 0.188 nan 8.230 nan 0.000 0.435 151 A N 0.024 122.829 122.820 -0.025 0.000 2.194 151 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 151 A C 2.012 179.590 177.584 -0.010 0.000 1.162 151 A CA 1.472 53.496 52.037 -0.022 0.000 0.674 151 A CB -0.384 18.599 19.000 -0.028 0.000 0.789 151 A HN 0.394 nan 8.150 nan 0.000 0.470 152 K N -0.270 120.125 120.400 -0.009 0.000 2.374 152 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 152 K C 0.016 176.614 176.600 -0.003 0.000 1.023 152 K CA -0.172 56.113 56.287 -0.003 0.000 1.103 152 K CB 0.292 32.790 32.500 -0.003 0.000 0.848 152 K HN 0.445 nan 8.250 nan 0.000 0.528 153 Q N 0.493 120.289 119.800 -0.005 0.000 2.354 153 Q HA 0.073 4.412 4.340 -0.000 0.000 0.244 153 Q C -1.825 174.174 176.000 -0.002 0.000 0.969 153 Q CA -1.524 54.276 55.803 -0.004 0.000 0.885 153 Q CB 0.343 29.077 28.738 -0.007 0.000 1.241 153 Q HN -0.088 nan 8.270 nan 0.000 0.461 154 P HA -0.141 nan 4.420 nan 0.000 0.220 154 P C -0.044 177.257 177.300 0.002 0.000 1.148 154 P CA 1.233 64.334 63.100 0.001 0.000 0.803 154 P CB 0.168 31.868 31.700 0.001 0.000 0.782 155 D N -1.288 119.112 120.400 0.000 0.000 2.434 155 D HA 0.250 4.889 4.640 -0.000 0.000 0.232 155 D C 0.141 176.441 176.300 0.001 0.000 1.166 155 D CA -0.485 53.515 54.000 0.001 0.000 0.830 155 D CB -0.711 40.089 40.800 -0.000 0.000 0.960 155 D HN 0.027 nan 8.370 nan 0.000 0.497 156 A N 0.797 123.618 122.820 0.001 0.000 2.301 156 A HA 0.522 4.842 4.320 -0.000 0.000 0.298 156 A C 0.373 177.963 177.584 0.010 0.000 1.185 156 A CA -0.704 51.334 52.037 0.001 0.000 0.830 156 A CB 0.465 19.464 19.000 -0.001 0.000 1.112 156 A HN 0.147 nan 8.150 nan 0.000 0.508 157 M N 1.604 121.212 119.600 0.014 0.000 2.242 157 M HA 0.204 4.684 4.480 -0.000 0.000 0.344 157 M C 0.244 176.572 176.300 0.046 0.000 1.140 157 M CA 0.377 55.694 55.300 0.029 0.000 1.160 157 M CB 0.597 33.218 32.600 0.035 0.000 1.491 157 M HN 0.654 nan 8.290 nan 0.000 0.459 158 T N 2.921 117.504 114.554 0.049 0.000 2.729 158 T HA 0.199 4.548 4.350 -0.000 0.000 0.296 158 T C -0.135 174.619 174.700 0.090 0.000 0.928 158 T CA -0.149 61.985 62.100 0.057 0.000 1.045 158 T CB -0.025 68.861 68.868 0.030 0.000 0.902 158 T HN 0.377 nan 8.240 nan 0.000 0.500 159 H N 4.207 123.280 119.070 0.005 0.000 2.495 159 H HA 0.255 4.811 4.556 -0.000 0.000 0.348 159 H C -2.048 173.293 175.328 0.022 0.000 1.113 159 H CA -2.438 53.616 56.048 0.010 0.000 1.195 159 H CB 2.383 32.148 29.762 0.005 0.000 1.521 159 H HN 0.261 nan 8.280 nan 0.000 0.509 160 P HA -0.180 nan 4.420 nan 0.000 0.218 160 P C 0.430 177.704 177.300 -0.043 0.000 1.152 160 P CA 1.435 64.396 63.100 -0.233 0.000 0.857 160 P CB 0.466 31.964 31.700 -0.337 0.000 0.787 161 D N -2.312 118.177 120.400 0.148 0.000 2.240 161 D HA 0.154 4.793 4.640 -0.000 0.000 0.206 161 D C 1.532 177.998 176.300 0.277 0.000 0.963 161 D CA 1.416 55.578 54.000 0.269 0.000 0.863 161 D CB 0.014 41.101 40.800 0.479 0.000 0.973 161 D HN 0.229 nan 8.370 nan 0.000 0.501 162 G N -0.976 108.003 108.800 0.298 0.000 2.825 162 G HA2 0.329 4.288 3.960 -0.000 0.000 0.100 162 G HA3 0.329 4.288 3.960 -0.000 0.000 0.100 162 G C -1.326 173.646 174.900 0.119 0.000 1.195 162 G CA -0.497 44.703 45.100 0.167 0.000 1.317 162 G HN -0.122 nan 8.290 nan 0.000 0.632 163 M N 1.272 120.896 119.600 0.041 0.000 2.321 163 M HA 0.502 4.982 4.480 -0.000 0.000 0.315 163 M C -0.783 175.491 176.300 -0.044 0.000 1.052 163 M CA -0.591 54.719 55.300 0.016 0.000 0.936 163 M CB 1.423 34.024 32.600 0.003 0.000 1.639 163 M HN 0.611 nan 8.290 nan 0.000 0.433 164 Q N 3.898 123.684 119.800 -0.024 0.000 2.431 164 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 164 Q C -0.896 175.080 176.000 -0.040 0.000 1.025 164 Q CA -0.611 55.153 55.803 -0.065 0.000 0.835 164 Q CB 0.654 29.367 28.738 -0.042 0.000 1.207 164 Q HN 0.678 nan 8.270 nan 0.000 0.490 165 I N 0.495 121.032 120.570 -0.054 0.000 3.223 165 I HA 0.582 4.752 4.170 -0.000 0.000 0.317 165 I C -0.638 175.460 176.117 -0.031 0.000 1.050 165 I CA -0.823 60.455 61.300 -0.037 0.000 1.069 165 I CB 0.734 38.709 38.000 -0.041 0.000 1.406 165 I HN 0.272 nan 8.210 nan 0.000 0.596 166 K N 2.137 122.523 120.400 -0.022 0.000 2.502 166 K HA 0.801 5.121 4.320 -0.000 0.000 0.254 166 K C -1.526 175.064 176.600 -0.018 0.000 0.947 166 K CA -0.423 55.854 56.287 -0.016 0.000 0.834 166 K CB 0.771 33.266 32.500 -0.008 0.000 1.112 166 K HN 0.805 nan 8.250 nan 0.000 0.427 167 I N 2.039 122.597 120.570 -0.020 0.000 2.800 167 I HA 0.305 4.475 4.170 -0.000 0.000 0.294 167 I C -0.918 175.186 176.117 -0.021 0.000 1.538 167 I CA -0.364 60.923 61.300 -0.021 0.000 1.010 167 I CB 2.054 40.039 38.000 -0.025 0.000 1.381 167 I HN 0.772 nan 8.210 nan 0.000 0.462 168 T N 2.261 116.804 114.554 -0.019 0.000 2.881 168 T HA 0.470 4.819 4.350 -0.000 0.000 0.278 168 T C 0.942 175.629 174.700 -0.021 0.000 0.982 168 T CA -0.417 61.671 62.100 -0.020 0.000 0.989 168 T CB 1.558 70.415 68.868 -0.017 0.000 1.058 168 T HN 0.733 nan 8.240 nan 0.000 0.529 169 R N 0.277 120.765 120.500 -0.021 0.000 2.115 169 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 169 R C 2.646 178.937 176.300 -0.015 0.000 1.100 169 R CA 1.605 57.694 56.100 -0.018 0.000 0.980 169 R CB -0.260 30.030 30.300 -0.017 0.000 0.875 169 R HN 0.852 nan 8.270 nan 0.000 0.445 170 Q N 0.765 120.556 119.800 -0.013 0.000 2.187 170 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 170 Q C 1.327 177.320 176.000 -0.011 0.000 0.957 170 Q CA 1.379 57.176 55.803 -0.011 0.000 0.857 170 Q CB -0.051 28.681 28.738 -0.010 0.000 0.929 170 Q HN 0.301 nan 8.270 nan 0.000 0.453 171 E N 0.511 120.703 120.200 -0.013 0.000 2.077 171 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 171 E C 1.834 178.425 176.600 -0.016 0.000 0.989 171 E CA 1.179 57.571 56.400 -0.014 0.000 0.800 171 E CB -0.071 29.621 29.700 -0.015 0.000 0.746 171 E HN 0.367 nan 8.360 nan 0.000 0.452 172 I N 0.820 121.379 120.570 -0.018 0.000 2.163 172 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 172 I C 2.526 178.632 176.117 -0.019 0.000 1.085 172 I CA 1.591 62.878 61.300 -0.021 0.000 1.347 172 I CB -1.645 36.340 38.000 -0.025 0.000 1.044 172 I HN 0.165 nan 8.210 nan 0.000 0.408 173 G N -0.019 108.772 108.800 -0.014 0.000 2.418 173 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.217 173 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.217 173 G C 1.612 176.506 174.900 -0.009 0.000 1.158 173 G CA 0.734 45.828 45.100 -0.010 0.000 0.771 173 G HN 0.462 nan 8.290 nan 0.000 0.545 174 Q N -0.344 119.451 119.800 -0.010 0.000 2.050 174 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 174 Q C 2.539 178.532 176.000 -0.010 0.000 0.980 174 Q CA 1.067 56.865 55.803 -0.009 0.000 0.840 174 Q CB -0.137 28.596 28.738 -0.008 0.000 0.898 174 Q HN 0.380 nan 8.270 nan 0.000 0.424 175 I N 0.209 120.771 120.570 -0.013 0.000 2.179 175 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 175 I C 2.328 178.436 176.117 -0.016 0.000 1.088 175 I CA 0.979 62.270 61.300 -0.014 0.000 1.357 175 I CB -0.995 36.995 38.000 -0.017 0.000 1.051 175 I HN 0.147 nan 8.210 nan 0.000 0.409 176 V N 0.381 120.284 119.914 -0.018 0.000 2.591 176 V HA 0.098 4.218 4.120 -0.000 0.000 0.249 176 V C 1.425 177.510 176.094 -0.015 0.000 1.053 176 V CA 1.217 63.505 62.300 -0.021 0.000 1.068 176 V CB -0.556 31.250 31.823 -0.028 0.000 0.689 176 V HN 0.706 nan 8.190 nan 0.000 0.462 177 G N 0.532 109.325 108.800 -0.011 0.000 2.288 177 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.205 177 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.205 177 G C -0.106 174.793 174.900 -0.002 0.000 1.071 177 G CA -0.136 44.960 45.100 -0.006 0.000 0.788 177 G HN 0.946 nan 8.290 nan 0.000 0.491 178 C N -0.974 118.325 119.300 -0.001 0.000 3.154 178 C HA 0.973 5.433 4.460 -0.000 0.000 0.312 178 C C 1.029 176.024 174.990 0.008 0.000 1.349 178 C CA -0.200 58.822 59.018 0.007 0.000 1.518 178 C CB 1.357 29.102 27.740 0.008 0.000 1.934 178 C HN 1.699 nan 8.230 nan 0.000 0.462 179 S N 0.531 116.240 115.700 0.015 0.000 2.589 179 S HA 0.229 4.699 4.470 -0.000 0.000 0.265 179 S C 1.005 175.612 174.600 0.012 0.000 1.342 179 S CA -0.045 58.163 58.200 0.013 0.000 1.005 179 S CB 0.460 63.669 63.200 0.016 0.000 0.909 179 S HN 1.059 nan 8.310 nan 0.000 0.555 180 R N 0.333 120.837 120.500 0.007 0.000 2.148 180 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 180 R C 1.465 177.771 176.300 0.009 0.000 1.103 180 R CA 1.560 57.662 56.100 0.004 0.000 0.983 180 R CB -0.301 29.999 30.300 -0.000 0.000 0.874 180 R HN 0.790 nan 8.270 nan 0.000 0.451 181 E N -0.640 119.568 120.200 0.014 0.000 2.107 181 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 181 E C 1.814 178.436 176.600 0.037 0.000 0.982 181 E CA 1.724 58.136 56.400 0.019 0.000 0.809 181 E CB -0.148 29.562 29.700 0.016 0.000 0.756 181 E HN 0.247 nan 8.360 nan 0.000 0.459 182 T N 0.270 114.852 114.554 0.048 0.000 2.833 182 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 182 T C 1.954 176.696 174.700 0.070 0.000 1.054 182 T CA 1.072 63.222 62.100 0.084 0.000 1.135 182 T CB -0.209 68.709 68.868 0.083 0.000 0.869 182 T HN -0.023 nan 8.240 nan 0.000 0.466 183 V N 1.462 121.396 119.914 0.033 0.000 2.307 183 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 183 V C 2.889 178.994 176.094 0.019 0.000 1.045 183 V CA 1.945 64.252 62.300 0.013 0.000 1.024 183 V CB -1.393 30.429 31.823 -0.001 0.000 0.651 183 V HN 0.569 nan 8.190 nan 0.000 0.449 184 G N -0.355 108.458 108.800 0.021 0.000 2.418 184 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 184 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 184 G C 1.738 176.660 174.900 0.037 0.000 1.158 184 G CA 0.928 46.040 45.100 0.019 0.000 0.771 184 G HN 0.412 nan 8.290 nan 0.000 0.545 185 R N 0.038 120.575 120.500 0.063 0.000 2.115 185 R HA 0.067 4.406 4.340 -0.000 0.000 0.230 185 R C 2.481 178.860 176.300 0.132 0.000 1.111 185 R CA 0.980 57.136 56.100 0.093 0.000 0.976 185 R CB -0.259 30.111 30.300 0.116 0.000 0.870 185 R HN 0.447 nan 8.270 nan 0.000 0.445 186 I N 0.517 121.158 120.570 0.118 0.000 2.333 186 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 186 I C 1.862 177.995 176.117 0.026 0.000 1.106 186 I CA 0.441 61.782 61.300 0.068 0.000 1.411 186 I CB -0.126 37.856 38.000 -0.030 0.000 1.082 186 I HN 0.130 nan 8.210 nan 0.000 0.420 187 L N 1.089 122.320 121.223 0.012 0.000 2.127 187 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 187 L C 2.430 179.306 176.870 0.009 0.000 1.089 187 L CA 1.739 56.577 54.840 -0.004 0.000 0.757 187 L CB -0.899 41.154 42.059 -0.011 0.000 0.899 187 L HN 0.193 nan 8.230 nan 0.000 0.434 188 K N -0.521 119.896 120.400 0.028 0.000 2.002 188 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 188 K C 2.203 178.829 176.600 0.042 0.000 1.048 188 K CA 1.788 58.095 56.287 0.034 0.000 0.930 188 K CB -0.204 32.319 32.500 0.040 0.000 0.714 188 K HN 0.246 nan 8.250 nan 0.000 0.438 189 M N 0.865 120.503 119.600 0.062 0.000 2.296 189 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 189 M C 1.571 177.901 176.300 0.050 0.000 1.064 189 M CA 1.230 56.571 55.300 0.069 0.000 1.109 189 M CB 0.123 32.789 32.600 0.111 0.000 1.396 189 M HN 0.194 nan 8.290 nan 0.000 0.430 190 L N -0.478 120.762 121.223 0.028 0.000 2.240 190 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 190 L C 2.281 179.160 176.870 0.015 0.000 1.106 190 L CA 1.067 55.913 54.840 0.011 0.000 0.793 190 L CB -0.577 41.469 42.059 -0.022 0.000 0.927 190 L HN 0.420 nan 8.230 nan 0.000 0.446 191 E N 0.094 120.303 120.200 0.015 0.000 2.230 191 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 191 E C 1.304 177.941 176.600 0.060 0.000 0.987 191 E CA 0.606 57.019 56.400 0.022 0.000 0.841 191 E CB 0.321 30.027 29.700 0.009 0.000 0.783 191 E HN 0.371 nan 8.360 nan 0.000 0.481 192 D N 0.577 121.011 120.400 0.056 0.000 2.224 192 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 192 D C 1.393 177.740 176.300 0.078 0.000 0.965 192 D CA 0.670 54.707 54.000 0.061 0.000 0.852 192 D CB 0.027 40.857 40.800 0.051 0.000 0.947 192 D HN 0.190 nan 8.370 nan 0.000 0.494 193 Q N 0.507 120.359 119.800 0.088 0.000 2.444 193 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 193 Q C -0.127 175.968 176.000 0.159 0.000 0.948 193 Q CA 0.037 55.904 55.803 0.107 0.000 0.946 193 Q CB -0.116 28.678 28.738 0.094 0.000 1.027 193 Q HN 0.156 nan 8.270 nan 0.000 0.513 194 N N -0.013 118.800 118.700 0.189 0.000 2.758 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 194 N C 0.176 176.096 175.510 0.684 0.000 1.076 194 N CA 0.525 53.764 53.050 0.314 0.000 0.696 194 N CB -1.547 37.011 38.487 0.118 0.000 0.979 194 N HN 0.319 nan 8.380 nan 0.000 0.550 195 L N -1.185 120.291 121.223 0.421 0.000 2.547 195 L HA 0.392 4.732 4.340 -0.000 0.000 0.218 195 L C 1.224 177.739 176.870 -0.592 0.000 1.048 195 L CA 0.414 55.379 54.840 0.209 0.000 0.859 195 L CB 0.175 42.293 42.059 0.099 0.000 1.128 195 L HN 0.338 nan 8.230 nan 0.000 0.483 196 I N -3.658 116.633 120.570 -0.466 0.000 3.279 196 I HA 0.641 4.810 4.170 -0.000 0.000 0.315 196 I C -0.896 175.014 176.117 -0.344 0.000 1.187 196 I CA -0.645 60.336 61.300 -0.532 0.000 0.953 196 I CB 2.433 40.267 38.000 -0.277 0.000 1.279 196 I HN -0.125 nan 8.210 nan 0.000 0.465 197 S N 1.691 117.217 115.700 -0.290 0.000 2.672 197 S HA 0.868 5.338 4.470 -0.000 0.000 0.291 197 S C -0.669 173.872 174.600 -0.099 0.000 1.145 197 S CA -0.534 57.575 58.200 -0.152 0.000 1.013 197 S CB 1.441 64.546 63.200 -0.159 0.000 1.017 197 S HN 1.153 nan 8.310 nan 0.000 0.487 198 A N 2.884 125.684 122.820 -0.035 0.000 2.276 198 A HA 0.717 5.037 4.320 -0.000 0.000 0.316 198 A C -0.350 177.277 177.584 0.072 0.000 1.229 198 A CA -0.491 51.543 52.037 -0.005 0.000 0.851 198 A CB 0.498 19.488 19.000 -0.017 0.000 1.165 198 A HN 1.017 nan 8.150 nan 0.000 0.513 199 H N 2.172 121.215 119.070 -0.045 0.000 2.895 199 H HA 0.414 4.970 4.556 -0.000 0.000 0.282 199 H C 0.710 176.024 175.328 -0.024 0.000 1.338 199 H CA 0.673 56.704 56.048 -0.028 0.000 1.595 199 H CB 0.465 30.213 29.762 -0.024 0.000 1.771 199 H HN 1.596 nan 8.280 nan 0.000 0.573 200 G N 4.147 112.827 108.800 -0.200 0.000 2.536 200 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.277 200 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.277 200 G C 0.622 175.491 174.900 -0.053 0.000 1.155 200 G CA 0.522 45.538 45.100 -0.140 0.000 0.960 200 G HN 0.457 nan 8.290 nan 0.000 0.544 201 K N 1.123 121.509 120.400 -0.024 0.000 2.393 201 K HA 0.348 4.668 4.320 -0.000 0.000 0.193 201 K C 0.915 177.513 176.600 -0.004 0.000 1.026 201 K CA 0.903 57.182 56.287 -0.014 0.000 1.064 201 K CB 0.342 32.835 32.500 -0.011 0.000 0.833 201 K HN 0.429 nan 8.250 nan 0.000 0.521 202 T N 1.269 115.834 114.554 0.017 0.000 2.771 202 T HA 0.470 4.819 4.350 -0.000 0.000 0.291 202 T C -0.124 174.570 174.700 -0.010 0.000 0.954 202 T CA -0.300 61.808 62.100 0.014 0.000 1.045 202 T CB 0.755 69.649 68.868 0.044 0.000 0.917 202 T HN -0.041 nan 8.240 nan 0.000 0.484 203 I N 3.084 123.625 120.570 -0.048 0.000 2.582 203 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 203 I C -0.250 175.782 176.117 -0.141 0.000 1.066 203 I CA -1.105 60.140 61.300 -0.091 0.000 1.053 203 I CB 2.148 40.098 38.000 -0.084 0.000 1.241 203 I HN 0.296 nan 8.210 nan 0.000 0.421 204 V N 5.985 125.762 119.914 -0.229 0.000 3.211 204 V HA 0.602 4.722 4.120 -0.000 0.000 0.319 204 V C -0.164 175.725 176.094 -0.342 0.000 1.096 204 V CA -0.619 61.499 62.300 -0.304 0.000 1.029 204 V CB 2.433 33.938 31.823 -0.530 0.000 1.137 204 V HN 0.449 nan 8.190 nan 0.000 0.453 205 V N -0.007 119.719 119.914 -0.313 0.000 2.971 205 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 205 V C -1.302 174.656 176.094 -0.228 0.000 1.130 205 V CA -0.889 61.217 62.300 -0.324 0.000 0.964 205 V CB 1.995 33.725 31.823 -0.154 0.000 1.029 205 V HN 0.711 nan 8.190 nan 0.000 0.427 206 Y N 1.272 121.523 120.300 -0.082 0.000 2.374 206 Y HA 0.741 5.291 4.550 -0.000 0.000 0.322 206 Y C 1.058 176.926 175.900 -0.053 0.000 1.275 206 Y CA 0.383 58.416 58.100 -0.111 0.000 1.307 206 Y CB 1.789 40.102 38.460 -0.246 0.000 1.282 206 Y HN 1.039 nan 8.280 nan 0.000 0.509 207 G N 0.000 108.891 108.800 0.151 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 45.171 45.100 0.118 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925