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 3kd2_1_D DATA FIRST_RESID 25 DATA SEQUENCE AEEFPVPNGF ESAYREVDGV KLHYVKGGQG PLVMLVHGFG QTWYEWHQLM DATA SEQUENCE PELAKRFTVI APDLPGLGQS EPPKTGYSGE QVAVYLHKLA RQFSPDRPFD DATA SEQUENCE LVAHDIGIWN TYPMVVKNQA DIARLVYMEA PIPDARIYRF PAFTAQGESL DATA SEQUENCE VWHFSFFAAD DRLAETLIAG KERFFLEHFI KSHASNTEVF SERLLDLYAR DATA SEQUENCE SYAKPHSLNA SFEYYRALNE SVRQNAELAK TRLQMPTMTL AGGGHGGMGT DATA SEQUENCE FQLEQMKAYA EDVEGHVLPG cGHWLPEEcA APMNRLVIDF LSR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.004 0.000 1.274 25 A CA 0.000 52.038 52.037 0.001 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 26 E N 1.626 121.820 120.200 -0.009 0.000 2.210 26 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 26 E C 0.279 176.837 176.600 -0.070 0.000 0.883 26 E CA -0.548 55.855 56.400 0.006 0.000 0.761 26 E CB 1.907 31.647 29.700 0.068 0.000 1.156 26 E HN 0.749 nan 8.360 nan 0.000 0.412 27 E N 1.404 121.556 120.200 -0.080 0.000 2.208 27 E HA 0.007 4.356 4.350 -0.000 0.000 0.193 27 E C -0.224 175.870 176.600 -0.844 0.000 0.988 27 E CA 0.901 57.058 56.400 -0.404 0.000 0.828 27 E CB 0.226 29.728 29.700 -0.329 0.000 0.763 27 E HN 0.281 nan 8.360 nan 0.000 0.478 28 F N -0.386 119.493 119.950 -0.118 0.000 2.599 28 F HA 0.342 4.869 4.527 -0.001 0.000 0.311 28 F C -2.431 173.333 175.800 -0.060 0.000 1.076 28 F CA -3.129 54.641 58.000 -0.384 0.000 0.937 28 F CB 1.219 39.703 39.000 -0.861 0.000 1.282 28 F HN -0.301 nan 8.300 nan 0.000 0.460 29 P HA 0.142 nan 4.420 nan 0.000 0.271 29 P C -0.687 176.854 177.300 0.402 0.000 1.226 29 P CA -0.129 63.062 63.100 0.152 0.000 0.765 29 P CB 0.607 32.344 31.700 0.063 0.000 0.835 30 V N 6.855 126.970 119.914 0.334 0.000 2.530 30 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 30 V C -1.684 174.553 176.094 0.239 0.000 1.048 30 V CA -1.333 61.152 62.300 0.308 0.000 0.997 30 V CB 0.214 32.118 31.823 0.136 0.000 0.987 30 V HN 0.567 nan 8.190 nan 0.000 0.477 31 P HA 0.026 nan 4.420 nan 0.000 0.268 31 P C 0.073 177.518 177.300 0.242 0.000 1.208 31 P CA -0.275 62.910 63.100 0.142 0.000 0.777 31 P CB 0.281 31.910 31.700 -0.119 0.000 0.875 32 N N 1.719 120.550 118.700 0.218 0.000 2.359 32 N HA -0.026 4.714 4.740 -0.000 0.000 0.261 32 N C 1.113 176.794 175.510 0.285 0.000 1.267 32 N CA 1.659 54.833 53.050 0.206 0.000 0.864 32 N CB -0.110 38.464 38.487 0.144 0.000 1.063 32 N HN 0.743 nan 8.380 nan 0.000 0.474 33 G N 2.664 111.580 108.800 0.194 0.000 2.143 33 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 33 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 33 G C -0.232 174.672 174.900 0.006 0.000 0.981 33 G CA -0.018 45.138 45.100 0.092 0.000 0.665 33 G HN 0.553 nan 8.290 nan 0.000 0.528 34 F N 0.740 120.697 119.950 0.012 0.000 2.523 34 F HA 0.617 5.143 4.527 -0.000 0.000 0.329 34 F C 0.557 176.326 175.800 -0.052 0.000 1.061 34 F CA -0.610 57.377 58.000 -0.022 0.000 0.967 34 F CB 1.473 40.459 39.000 -0.022 0.000 1.218 34 F HN 0.269 nan 8.300 nan 0.000 0.480 35 E N 0.147 120.385 120.200 0.064 0.000 2.212 35 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 35 E C -1.286 175.231 176.600 -0.140 0.000 0.902 35 E CA -0.989 55.397 56.400 -0.024 0.000 0.779 35 E CB 1.983 31.657 29.700 -0.042 0.000 1.172 35 E HN 0.378 nan 8.360 nan 0.000 0.409 36 S N 2.050 117.654 115.700 -0.160 0.000 2.452 36 S HA 0.664 5.134 4.470 -0.000 0.000 0.284 36 S C -0.701 173.697 174.600 -0.337 0.000 1.171 36 S CA 0.036 58.065 58.200 -0.285 0.000 1.064 36 S CB 0.378 63.537 63.200 -0.070 0.000 0.967 36 S HN 0.704 nan 8.310 nan 0.000 0.484 37 A N 4.175 126.549 122.820 -0.742 0.000 2.552 37 A HA 0.879 5.199 4.320 -0.000 0.000 0.288 37 A C -2.047 174.953 177.584 -0.973 0.000 1.193 37 A CA -0.696 50.948 52.037 -0.654 0.000 0.713 37 A CB 0.904 19.594 19.000 -0.517 0.000 1.305 37 A HN 0.795 nan 8.150 nan 0.000 0.424 38 Y N -0.978 119.180 120.300 -0.236 0.000 2.545 38 Y HA 0.786 5.336 4.550 -0.001 0.000 0.348 38 Y C 0.056 176.104 175.900 0.246 0.000 1.002 38 Y CA -0.558 57.557 58.100 0.025 0.000 1.039 38 Y CB 2.316 40.820 38.460 0.074 0.000 1.271 38 Y HN 0.798 nan 8.280 nan 0.000 0.467 39 R N 1.297 122.089 120.500 0.485 0.000 2.533 39 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 39 R C -1.715 174.727 176.300 0.236 0.000 1.039 39 R CA -0.690 55.619 56.100 0.349 0.000 0.909 39 R CB 1.388 31.897 30.300 0.348 0.000 1.195 39 R HN 0.656 nan 8.270 nan 0.000 0.438 40 E N 2.786 123.082 120.200 0.160 0.000 2.257 40 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 40 E C -1.271 175.394 176.600 0.108 0.000 1.049 40 E CA -0.087 56.385 56.400 0.120 0.000 0.876 40 E CB 0.992 30.741 29.700 0.082 0.000 1.035 40 E HN 0.341 nan 8.360 nan 0.000 0.419 41 V N 5.229 125.229 119.914 0.144 0.000 2.443 41 V HA 0.174 4.294 4.120 -0.000 0.000 0.293 41 V C -0.563 175.675 176.094 0.239 0.000 1.021 41 V CA -0.859 61.541 62.300 0.166 0.000 0.848 41 V CB 1.660 33.610 31.823 0.212 0.000 0.998 41 V HN 0.809 nan 8.190 nan 0.000 0.424 42 D N 4.288 124.773 120.400 0.142 0.000 2.708 42 D HA -0.185 4.454 4.640 -0.000 0.000 0.236 42 D C 1.352 177.760 176.300 0.179 0.000 1.146 42 D CA 1.992 56.071 54.000 0.131 0.000 0.662 42 D CB -1.081 39.757 40.800 0.064 0.000 1.059 42 D HN 1.452 nan 8.370 nan 0.000 0.428 43 G N -2.482 106.393 108.800 0.125 0.000 2.179 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 43 G C 0.313 175.262 174.900 0.082 0.000 0.977 43 G CA 0.255 45.410 45.100 0.091 0.000 0.641 43 G HN 0.678 nan 8.290 nan 0.000 0.533 44 V N 1.083 121.061 119.914 0.108 0.000 2.384 44 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 44 V C 0.558 176.684 176.094 0.053 0.000 1.020 44 V CA -0.911 61.397 62.300 0.014 0.000 0.850 44 V CB 1.798 33.505 31.823 -0.194 0.000 0.987 44 V HN 0.313 nan 8.190 nan 0.000 0.436 45 K N 5.621 126.057 120.400 0.060 0.000 2.310 45 K HA 0.453 4.773 4.320 -0.000 0.000 0.290 45 K C -0.937 175.789 176.600 0.210 0.000 1.077 45 K CA -0.331 56.038 56.287 0.137 0.000 0.922 45 K CB 0.302 32.862 32.500 0.100 0.000 1.057 45 K HN 0.592 nan 8.250 nan 0.000 0.479 46 L N 4.579 125.958 121.223 0.260 0.000 2.307 46 L HA 0.278 4.618 4.340 -0.000 0.000 0.282 46 L C 0.518 177.607 176.870 0.366 0.000 1.051 46 L CA -0.847 54.165 54.840 0.287 0.000 0.804 46 L CB 1.127 43.330 42.059 0.239 0.000 1.197 46 L HN 0.621 nan 8.230 nan 0.000 0.431 47 H N 3.684 122.861 119.070 0.177 0.000 2.487 47 H HA 0.407 4.963 4.556 -0.000 0.000 0.333 47 H C -1.521 173.785 175.328 -0.037 0.000 1.114 47 H CA -0.391 55.539 56.048 -0.197 0.000 1.310 47 H CB 1.402 31.026 29.762 -0.230 0.000 1.462 47 H HN 0.589 nan 8.280 nan 0.000 0.516 48 Y N 1.076 120.797 120.300 -0.964 0.000 2.638 48 Y HA 0.524 5.073 4.550 -0.001 0.000 0.335 48 Y C -2.080 173.265 175.900 -0.925 0.000 1.155 48 Y CA -1.113 56.535 58.100 -0.752 0.000 1.046 48 Y CB 0.695 38.951 38.460 -0.340 0.000 1.303 48 Y HN 0.232 nan 8.280 nan 0.000 0.460 49 V N 2.297 121.878 119.914 -0.554 0.000 2.540 49 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 49 V C -0.717 175.352 176.094 -0.042 0.000 1.035 49 V CA -0.865 61.125 62.300 -0.517 0.000 0.873 49 V CB 1.600 32.794 31.823 -1.047 0.000 0.992 49 V HN 0.797 nan 8.190 nan 0.000 0.428 50 K N 2.480 122.928 120.400 0.080 0.000 2.464 50 K HA 0.827 5.147 4.320 -0.000 0.000 0.253 50 K C -0.538 176.018 176.600 -0.074 0.000 0.933 50 K CA -0.307 56.020 56.287 0.067 0.000 0.801 50 K CB 2.457 34.941 32.500 -0.028 0.000 1.271 50 K HN 0.957 nan 8.250 nan 0.000 0.430 51 G N 0.627 109.206 108.800 -0.368 0.000 2.576 51 G HA2 0.626 4.586 3.960 -0.000 0.000 0.290 51 G HA3 0.626 4.586 3.960 -0.000 0.000 0.290 51 G C -0.507 174.054 174.900 -0.565 0.000 1.442 51 G CA -0.154 44.369 45.100 -0.963 0.000 0.792 51 G HN 1.012 nan 8.290 nan 0.000 0.491 52 G N -1.081 107.443 108.800 -0.459 0.000 2.710 52 G HA2 0.270 4.230 3.960 -0.000 0.000 0.668 52 G HA3 0.270 4.230 3.960 -0.000 0.000 0.668 52 G C -0.629 174.196 174.900 -0.124 0.000 1.320 52 G CA -0.059 44.913 45.100 -0.214 0.000 0.860 52 G HN 0.855 nan 8.290 nan 0.000 0.538 53 Q N -0.605 119.152 119.800 -0.072 0.000 2.413 53 Q HA 0.694 5.034 4.340 -0.000 0.000 0.276 53 Q C 0.410 176.389 176.000 -0.036 0.000 1.099 53 Q CA -0.169 55.603 55.803 -0.052 0.000 0.814 53 Q CB 2.195 30.899 28.738 -0.056 0.000 1.379 53 Q HN 2.540 nan 8.270 nan 0.000 0.436 54 G N 1.007 109.795 108.800 -0.021 0.000 2.409 54 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.421 54 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.421 54 G C -2.935 171.999 174.900 0.057 0.000 1.259 54 G CA -1.303 43.784 45.100 -0.021 0.000 1.011 54 G HN 0.433 nan 8.290 nan 0.000 0.497 55 P HA 0.413 nan 4.420 nan 0.000 0.268 55 P C -0.004 177.458 177.300 0.269 0.000 1.208 55 P CA -0.346 62.870 63.100 0.194 0.000 0.777 55 P CB 0.534 32.385 31.700 0.251 0.000 0.875 56 L N 3.790 125.129 121.223 0.193 0.000 2.331 56 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 56 L C -0.871 176.056 176.870 0.096 0.000 1.106 56 L CA -0.022 54.891 54.840 0.122 0.000 0.824 56 L CB 0.731 42.835 42.059 0.074 0.000 1.142 56 L HN 0.049 nan 8.230 nan 0.000 0.443 57 V N 6.492 126.394 119.914 -0.021 0.000 2.487 57 V HA 0.444 4.563 4.120 -0.000 0.000 0.298 57 V C -0.053 175.971 176.094 -0.116 0.000 1.028 57 V CA -0.543 61.687 62.300 -0.117 0.000 0.860 57 V CB 1.502 33.125 31.823 -0.334 0.000 0.991 57 V HN 0.885 nan 8.190 nan 0.000 0.427 58 M N 6.098 125.651 119.600 -0.079 0.000 2.205 58 M HA 0.628 5.108 4.480 -0.000 0.000 0.344 58 M C -1.636 174.555 176.300 -0.181 0.000 1.085 58 M CA -0.448 54.773 55.300 -0.132 0.000 1.001 58 M CB 1.107 33.627 32.600 -0.134 0.000 1.626 58 M HN 0.551 nan 8.290 nan 0.000 0.442 59 L N 5.986 127.030 121.223 -0.299 0.000 2.313 59 L HA 0.623 4.963 4.340 -0.000 0.000 0.283 59 L C -1.084 175.620 176.870 -0.276 0.000 1.013 59 L CA -1.006 53.449 54.840 -0.641 0.000 0.816 59 L CB 1.575 42.858 42.059 -1.293 0.000 1.236 59 L HN 0.423 nan 8.230 nan 0.000 0.419 60 V N 1.935 121.846 119.914 -0.006 0.000 2.378 60 V HA 0.259 4.379 4.120 -0.000 0.000 0.288 60 V C -0.030 176.398 176.094 0.557 0.000 1.016 60 V CA -0.810 61.655 62.300 0.275 0.000 0.840 60 V CB 1.045 32.948 31.823 0.135 0.000 0.994 60 V HN 0.851 nan 8.190 nan 0.000 0.431 61 H N 2.917 122.343 119.070 0.593 0.000 2.598 61 H HA 0.803 5.358 4.556 -0.001 0.000 0.371 61 H C 0.465 175.819 175.328 0.043 0.000 1.468 61 H CA 0.278 56.513 56.048 0.311 0.000 1.454 61 H CB 0.873 30.709 29.762 0.124 0.000 1.579 61 H HN 0.693 nan 8.280 nan 0.000 0.611 62 G N -0.996 107.797 108.800 -0.012 0.000 3.251 62 G HA2 0.330 4.290 3.960 -0.000 0.000 0.248 62 G HA3 0.330 4.290 3.960 -0.000 0.000 0.248 62 G C -1.336 173.572 174.900 0.013 0.000 1.320 62 G CA -1.029 43.962 45.100 -0.182 0.000 0.982 62 G HN 0.665 nan 8.290 nan 0.000 0.575 63 F N 0.718 120.581 119.950 -0.146 0.000 2.518 63 F HA 0.415 4.942 4.527 -0.001 0.000 0.359 63 F C 1.373 177.152 175.800 -0.035 0.000 1.118 63 F CA 1.480 59.450 58.000 -0.051 0.000 1.287 63 F CB 0.943 39.971 39.000 0.048 0.000 1.132 63 F HN 1.183 nan 8.300 nan 0.000 0.587 64 G N 3.423 111.440 108.800 -1.306 0.000 2.199 64 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.254 64 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.254 64 G C 0.023 174.403 174.900 -0.867 0.000 0.982 64 G CA 0.440 44.759 45.100 -1.301 0.000 0.632 64 G HN 0.768 nan 8.290 nan 0.000 0.529 65 Q N -1.122 118.329 119.800 -0.581 0.000 3.022 65 Q HA 0.759 5.098 4.340 -0.000 0.000 0.313 65 Q C 0.156 175.845 176.000 -0.520 0.000 1.018 65 Q CA -0.328 55.087 55.803 -0.645 0.000 0.799 65 Q CB 1.876 30.215 28.738 -0.664 0.000 1.498 65 Q HN 0.612 nan 8.270 nan 0.000 0.494 66 T N -3.901 110.248 114.554 -0.674 0.000 2.618 66 T HA 0.227 4.577 4.350 -0.000 0.000 0.293 66 T C 0.514 174.801 174.700 -0.688 0.000 1.093 66 T CA -0.740 60.732 62.100 -1.047 0.000 1.061 66 T CB -0.039 68.472 68.868 -0.595 0.000 1.498 66 T HN 0.935 nan 8.240 nan 0.000 0.494 67 W N 0.024 121.176 121.300 -0.246 0.000 2.341 67 W HA -0.235 4.425 4.660 -0.000 0.000 0.283 67 W C 1.346 177.916 176.519 0.085 0.000 1.215 67 W CA 1.216 58.648 57.345 0.145 0.000 1.211 67 W CB -1.198 28.360 29.460 0.163 0.000 1.131 67 W HN 0.709 nan 8.180 nan 0.000 0.552 68 Y N 3.714 123.110 120.300 -1.506 0.000 2.403 68 Y HA -0.244 4.306 4.550 -0.001 0.000 0.291 68 Y C 2.670 178.237 175.900 -0.556 0.000 1.143 68 Y CA 2.575 59.690 58.100 -1.642 0.000 1.257 68 Y CB -0.652 36.566 38.460 -2.070 0.000 0.984 68 Y HN 0.313 nan 8.280 nan 0.000 0.550 69 E N -1.791 118.139 120.200 -0.449 0.000 2.265 69 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 69 E C 1.209 177.505 176.600 -0.506 0.000 0.996 69 E CA 1.567 57.704 56.400 -0.439 0.000 0.832 69 E CB -0.899 28.483 29.700 -0.531 0.000 0.756 69 E HN 0.642 nan 8.360 nan 0.000 0.491 70 W N 1.490 122.730 121.300 -0.099 0.000 3.290 70 W HA 0.113 4.773 4.660 -0.000 0.000 0.287 70 W C 2.046 178.485 176.519 -0.134 0.000 1.288 70 W CA -0.030 57.279 57.345 -0.060 0.000 1.725 70 W CB 0.018 29.522 29.460 0.073 0.000 1.103 70 W HN 0.278 nan 8.180 nan 0.000 0.670 71 H N 0.011 118.979 119.070 -0.169 0.000 2.491 71 H HA -0.069 4.487 4.556 -0.001 0.000 0.290 71 H C 1.203 176.438 175.328 -0.154 0.000 1.050 71 H CA 1.343 57.278 56.048 -0.188 0.000 1.309 71 H CB -0.300 29.167 29.762 -0.491 0.000 1.392 71 H HN 0.312 nan 8.280 nan 0.000 0.554 72 Q N 0.068 119.467 119.800 -0.668 0.000 2.212 72 Q HA 0.026 4.366 4.340 -0.000 0.000 0.199 72 Q C 2.349 178.261 176.000 -0.146 0.000 0.950 72 Q CA 0.686 56.236 55.803 -0.421 0.000 0.863 72 Q CB 0.256 28.719 28.738 -0.458 0.000 0.944 72 Q HN 0.322 nan 8.270 nan 0.000 0.465 73 L N 0.034 121.222 121.223 -0.058 0.000 2.209 73 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 73 L C 1.988 178.899 176.870 0.069 0.000 1.094 73 L CA 1.361 56.227 54.840 0.044 0.000 0.790 73 L CB -0.140 42.004 42.059 0.141 0.000 0.932 73 L HN 0.147 nan 8.230 nan 0.000 0.447 74 M N -0.040 119.596 119.600 0.060 0.000 2.082 74 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 74 M C -0.327 176.107 176.300 0.224 0.000 1.069 74 M CA 2.298 57.649 55.300 0.085 0.000 1.102 74 M CB -1.498 31.031 32.600 -0.118 0.000 1.336 74 M HN 0.167 nan 8.290 nan 0.000 0.404 75 P HA -0.132 nan 4.420 nan 0.000 0.218 75 P C 0.748 178.173 177.300 0.208 0.000 1.149 75 P CA 1.245 64.510 63.100 0.274 0.000 0.817 75 P CB -0.086 31.707 31.700 0.156 0.000 0.785 76 E N -0.511 119.774 120.200 0.141 0.000 2.046 76 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 76 E C 2.035 178.729 176.600 0.155 0.000 0.982 76 E CA 0.778 57.248 56.400 0.118 0.000 0.800 76 E CB -0.666 29.083 29.700 0.082 0.000 0.756 76 E HN 0.198 nan 8.360 nan 0.000 0.449 77 L N 0.727 122.062 121.223 0.187 0.000 2.131 77 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 77 L C 2.443 179.496 176.870 0.306 0.000 1.092 77 L CA 0.795 55.798 54.840 0.273 0.000 0.759 77 L CB -0.402 41.770 42.059 0.187 0.000 0.903 77 L HN 0.160 nan 8.230 nan 0.000 0.435 78 A N -0.275 122.697 122.820 0.253 0.000 2.172 78 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 78 A C 2.164 179.795 177.584 0.079 0.000 1.154 78 A CA 1.123 53.264 52.037 0.174 0.000 0.701 78 A CB -0.289 18.825 19.000 0.189 0.000 0.789 78 A HN 0.341 nan 8.150 nan 0.000 0.465 79 K N -0.715 119.736 120.400 0.085 0.000 2.296 79 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 79 K C 1.664 178.232 176.600 -0.053 0.000 1.048 79 K CA 1.011 57.309 56.287 0.019 0.000 0.966 79 K CB 0.050 32.568 32.500 0.030 0.000 0.754 79 K HN 0.490 nan 8.250 nan 0.000 0.466 80 R N -1.167 119.280 120.500 -0.089 0.000 2.435 80 R HA 0.213 4.553 4.340 -0.000 0.000 0.221 80 R C -0.074 175.856 176.300 -0.618 0.000 0.885 80 R CA 0.059 55.923 56.100 -0.393 0.000 1.018 80 R CB 0.627 30.586 30.300 -0.568 0.000 1.259 80 R HN -0.053 nan 8.270 nan 0.000 0.597 81 F N 0.208 120.155 119.950 -0.004 0.000 2.620 81 F HA 0.358 4.885 4.527 -0.000 0.000 0.320 81 F C 0.229 176.010 175.800 -0.031 0.000 1.069 81 F CA -1.087 56.907 58.000 -0.010 0.000 0.953 81 F CB 1.623 40.624 39.000 0.001 0.000 1.322 81 F HN -0.365 nan 8.300 nan 0.000 0.479 82 T N 2.283 116.941 114.554 0.174 0.000 2.761 82 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 82 T C -0.488 174.235 174.700 0.038 0.000 0.934 82 T CA -0.334 61.791 62.100 0.042 0.000 1.091 82 T CB 0.509 69.375 68.868 -0.004 0.000 0.896 82 T HN 0.272 nan 8.240 nan 0.000 0.515 83 V N 5.517 125.437 119.914 0.009 0.000 2.417 83 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 83 V C -0.104 175.975 176.094 -0.026 0.000 1.024 83 V CA -0.885 61.435 62.300 0.033 0.000 0.861 83 V CB 1.672 33.608 31.823 0.188 0.000 0.985 83 V HN 0.808 nan 8.190 nan 0.000 0.436 84 I N 3.753 124.254 120.570 -0.114 0.000 2.498 84 I HA 0.823 4.992 4.170 -0.000 0.000 0.290 84 I C -0.231 175.831 176.117 -0.091 0.000 1.032 84 I CA -0.647 60.551 61.300 -0.169 0.000 1.073 84 I CB 1.708 39.452 38.000 -0.426 0.000 1.251 84 I HN 0.711 nan 8.210 nan 0.000 0.426 85 A N 9.257 132.079 122.820 0.003 0.000 2.483 85 A HA 0.708 5.027 4.320 -0.000 0.000 0.308 85 A C -2.847 174.844 177.584 0.177 0.000 1.291 85 A CA -1.422 50.690 52.037 0.124 0.000 0.774 85 A CB 0.495 19.683 19.000 0.313 0.000 1.134 85 A HN 0.418 nan 8.150 nan 0.000 0.471 86 P HA 0.322 nan 4.420 nan 0.000 0.279 86 P C -1.041 176.500 177.300 0.402 0.000 1.252 86 P CA -0.213 63.023 63.100 0.226 0.000 0.811 86 P CB 1.137 32.940 31.700 0.172 0.000 1.035 87 D N 1.386 122.029 120.400 0.405 0.000 2.264 87 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 87 D C 0.570 177.144 176.300 0.455 0.000 1.113 87 D CA -0.204 54.131 54.000 0.557 0.000 0.871 87 D CB 0.624 41.737 40.800 0.521 0.000 1.167 87 D HN 0.247 nan 8.370 nan 0.000 0.447 88 L N 3.418 124.933 121.223 0.487 0.000 2.506 88 L HA 0.076 4.416 4.340 -0.000 0.000 0.281 88 L C -1.894 175.161 176.870 0.310 0.000 1.228 88 L CA -1.296 53.686 54.840 0.237 0.000 0.850 88 L CB -0.113 41.944 42.059 -0.004 0.000 1.110 88 L HN 0.107 nan 8.230 nan 0.000 0.496 89 P HA -0.040 nan 4.420 nan 0.000 0.260 89 P C 0.730 178.199 177.300 0.282 0.000 1.172 89 P CA 1.216 64.397 63.100 0.135 0.000 0.760 89 P CB 0.580 32.222 31.700 -0.097 0.000 0.773 90 G N 2.186 111.140 108.800 0.257 0.000 2.268 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.240 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.240 90 G C -0.033 175.100 174.900 0.388 0.000 1.010 90 G CA -0.194 45.122 45.100 0.361 0.000 0.618 90 G HN 0.461 nan 8.290 nan 0.000 0.516 91 L N 0.111 121.558 121.223 0.373 0.000 2.358 91 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 91 L C 1.834 178.895 176.870 0.319 0.000 1.032 91 L CA -0.308 54.725 54.840 0.323 0.000 0.805 91 L CB 0.958 43.239 42.059 0.369 0.000 1.253 91 L HN 0.956 nan 8.230 nan 0.000 0.452 92 G N 1.087 110.042 108.800 0.259 0.000 2.651 92 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.315 92 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.315 92 G C 0.383 175.455 174.900 0.286 0.000 1.258 92 G CA 0.614 45.895 45.100 0.301 0.000 1.002 92 G HN 0.716 nan 8.290 nan 0.000 0.551 93 Q N 0.391 120.370 119.800 0.298 0.000 2.189 93 Q HA 0.457 4.797 4.340 -0.000 0.000 0.221 93 Q C 0.218 176.431 176.000 0.355 0.000 0.848 93 Q CA 0.054 55.994 55.803 0.227 0.000 1.007 93 Q CB 0.745 29.430 28.738 -0.088 0.000 1.116 93 Q HN 0.319 nan 8.270 nan 0.000 0.481 94 S N 1.024 116.936 115.700 0.353 0.000 2.541 94 S HA 0.207 4.677 4.470 -0.000 0.000 0.283 94 S C -0.159 174.565 174.600 0.206 0.000 1.196 94 S CA -0.619 57.763 58.200 0.303 0.000 1.062 94 S CB 1.185 64.557 63.200 0.286 0.000 1.009 94 S HN 0.219 nan 8.310 nan 0.000 0.502 95 E N 2.428 122.694 120.200 0.110 0.000 2.404 95 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 95 E C -2.274 174.309 176.600 -0.029 0.000 1.074 95 E CA -1.588 54.807 56.400 -0.007 0.000 0.917 95 E CB 0.083 29.760 29.700 -0.039 0.000 0.965 95 E HN 0.277 nan 8.360 nan 0.000 0.433 96 P HA 0.024 nan 4.420 nan 0.000 0.270 96 P C -2.442 174.725 177.300 -0.221 0.000 1.223 96 P CA -0.913 62.158 63.100 -0.049 0.000 0.785 96 P CB -0.148 31.575 31.700 0.038 0.000 0.923 97 P HA 0.122 nan 4.420 nan 0.000 0.272 97 P C 0.090 177.274 177.300 -0.192 0.000 1.223 97 P CA 0.092 62.920 63.100 -0.455 0.000 0.784 97 P CB 1.047 32.437 31.700 -0.517 0.000 0.923 98 K N 0.159 120.566 120.400 0.010 0.000 2.334 98 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 98 K C 1.758 178.401 176.600 0.072 0.000 1.045 98 K CA 1.147 57.467 56.287 0.055 0.000 1.004 98 K CB -0.042 32.516 32.500 0.097 0.000 0.837 98 K HN 0.606 nan 8.250 nan 0.000 0.510 99 T N -1.763 112.864 114.554 0.122 0.000 2.815 99 T HA 0.214 4.564 4.350 -0.000 0.000 0.244 99 T C 1.078 175.803 174.700 0.041 0.000 1.040 99 T CA 0.560 62.705 62.100 0.074 0.000 1.176 99 T CB 0.097 69.003 68.868 0.064 0.000 0.880 99 T HN 0.185 nan 8.240 nan 0.000 0.414 100 G N -1.108 107.698 108.800 0.010 0.000 2.430 100 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 100 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 100 G C -1.212 173.616 174.900 -0.121 0.000 1.330 100 G CA -0.724 44.373 45.100 -0.006 0.000 0.813 100 G HN 0.189 nan 8.290 nan 0.000 0.487 101 Y N 0.931 121.215 120.300 -0.026 0.000 2.467 101 Y HA 0.337 4.887 4.550 -0.000 0.000 0.250 101 Y C 2.004 177.924 175.900 0.034 0.000 1.155 101 Y CA 0.124 58.148 58.100 -0.126 0.000 1.249 101 Y CB 0.593 38.831 38.460 -0.371 0.000 1.146 101 Y HN 0.550 nan 8.280 nan 0.000 0.524 102 S N -0.440 115.368 115.700 0.180 0.000 2.584 102 S HA 0.142 4.612 4.470 -0.000 0.000 0.270 102 S C 1.759 176.477 174.600 0.196 0.000 1.346 102 S CA -0.047 58.251 58.200 0.163 0.000 1.018 102 S CB 1.317 64.582 63.200 0.108 0.000 0.899 102 S HN 0.449 nan 8.310 nan 0.000 0.542 103 G N 0.600 109.515 108.800 0.191 0.000 2.476 103 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 103 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 103 G C 1.206 176.212 174.900 0.176 0.000 1.164 103 G CA 1.012 46.243 45.100 0.219 0.000 0.768 103 G HN 0.893 nan 8.290 nan 0.000 0.560 104 E N -0.140 120.137 120.200 0.128 0.000 2.106 104 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 104 E C 2.586 179.227 176.600 0.068 0.000 0.984 104 E CA 0.901 57.352 56.400 0.085 0.000 0.806 104 E CB -0.038 29.698 29.700 0.060 0.000 0.750 104 E HN 0.599 nan 8.360 nan 0.000 0.458 105 Q N -0.358 119.491 119.800 0.083 0.000 2.049 105 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 105 Q C 2.295 178.365 176.000 0.116 0.000 0.971 105 Q CA 1.501 57.340 55.803 0.060 0.000 0.833 105 Q CB 0.155 28.939 28.738 0.075 0.000 0.896 105 Q HN 0.189 nan 8.270 nan 0.000 0.434 106 V N 1.047 121.094 119.914 0.222 0.000 2.427 106 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 106 V C 2.234 178.509 176.094 0.302 0.000 1.051 106 V CA 1.626 64.138 62.300 0.354 0.000 1.048 106 V CB -0.959 31.081 31.823 0.363 0.000 0.666 106 V HN 0.383 nan 8.190 nan 0.000 0.456 107 A N 0.008 122.951 122.820 0.204 0.000 1.978 107 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 107 A C 2.400 180.074 177.584 0.149 0.000 1.170 107 A CA 2.041 54.182 52.037 0.175 0.000 0.636 107 A CB -0.657 18.421 19.000 0.130 0.000 0.810 107 A HN 0.354 nan 8.150 nan 0.000 0.448 108 V N -1.293 118.653 119.914 0.053 0.000 2.287 108 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 108 V C 2.369 178.459 176.094 -0.006 0.000 1.053 108 V CA 2.204 64.489 62.300 -0.026 0.000 1.027 108 V CB -1.173 30.530 31.823 -0.201 0.000 0.646 108 V HN 0.671 nan 8.190 nan 0.000 0.447 109 Y N -0.024 120.332 120.300 0.093 0.000 2.165 109 Y HA -0.177 4.372 4.550 -0.000 0.000 0.286 109 Y C 2.296 178.244 175.900 0.080 0.000 1.155 109 Y CA 1.504 59.651 58.100 0.077 0.000 1.164 109 Y CB -0.617 37.889 38.460 0.076 0.000 0.978 109 Y HN 0.146 nan 8.280 nan 0.000 0.513 110 L N -1.363 120.020 121.223 0.266 0.000 2.072 110 L HA -0.211 4.129 4.340 -0.000 0.000 0.205 110 L C 2.562 179.517 176.870 0.142 0.000 1.079 110 L CA 1.515 56.465 54.840 0.183 0.000 0.752 110 L CB -0.780 41.394 42.059 0.190 0.000 0.906 110 L HN 0.404 nan 8.230 nan 0.000 0.436 111 H N 1.326 120.455 119.070 0.100 0.000 2.321 111 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 111 H C 2.093 177.446 175.328 0.042 0.000 1.087 111 H CA 1.712 57.827 56.048 0.112 0.000 1.319 111 H CB 0.310 30.143 29.762 0.118 0.000 1.379 111 H HN 0.259 nan 8.280 nan 0.000 0.501 112 K N 0.133 120.504 120.400 -0.049 0.000 2.097 112 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 112 K C 2.347 178.861 176.600 -0.143 0.000 1.049 112 K CA 0.991 57.199 56.287 -0.131 0.000 0.933 112 K CB -0.088 32.391 32.500 -0.035 0.000 0.717 112 K HN 0.134 nan 8.250 nan 0.000 0.442 113 L N 1.279 122.463 121.223 -0.065 0.000 1.989 113 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 113 L C 2.254 179.050 176.870 -0.122 0.000 1.071 113 L CA 2.017 56.817 54.840 -0.066 0.000 0.749 113 L CB -0.777 41.293 42.059 0.017 0.000 0.890 113 L HN 0.128 nan 8.230 nan 0.000 0.431 114 A N -0.611 122.069 122.820 -0.233 0.000 1.908 114 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 114 A C 2.280 179.643 177.584 -0.369 0.000 1.181 114 A CA 1.716 53.472 52.037 -0.468 0.000 0.627 114 A CB -0.595 17.691 19.000 -1.191 0.000 0.818 114 A HN 0.464 nan 8.150 nan 0.000 0.445 115 R N -0.480 119.819 120.500 -0.336 0.000 2.237 115 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 115 R C 1.933 178.106 176.300 -0.212 0.000 1.080 115 R CA 0.803 56.770 56.100 -0.222 0.000 0.995 115 R CB -0.437 29.690 30.300 -0.289 0.000 0.875 115 R HN 0.598 nan 8.270 nan 0.000 0.462 116 Q N -0.645 118.966 119.800 -0.316 0.000 2.167 116 Q HA -0.042 4.297 4.340 -0.000 0.000 0.202 116 Q C 1.597 177.268 176.000 -0.548 0.000 0.970 116 Q CA 1.289 56.804 55.803 -0.480 0.000 0.855 116 Q CB -0.136 28.158 28.738 -0.740 0.000 0.911 116 Q HN 0.328 nan 8.270 nan 0.000 0.438 117 F N -1.048 118.800 119.950 -0.169 0.000 2.714 117 F HA 0.192 4.719 4.527 -0.000 0.000 0.294 117 F C 1.081 176.823 175.800 -0.096 0.000 1.120 117 F CA 0.048 57.962 58.000 -0.143 0.000 1.398 117 F CB 0.583 39.464 39.000 -0.198 0.000 1.120 117 F HN -0.243 nan 8.300 nan 0.000 0.589 118 S N 1.136 116.863 115.700 0.045 0.000 2.235 118 S HA 0.271 4.741 4.470 -0.000 0.000 0.152 118 S C -1.895 172.738 174.600 0.055 0.000 1.649 118 S CA -1.179 57.065 58.200 0.074 0.000 1.277 118 S CB 0.251 63.539 63.200 0.147 0.000 1.299 118 S HN -0.149 nan 8.310 nan 0.000 0.388 119 P HA 0.092 nan 4.420 nan 0.000 0.222 119 P C 0.157 177.470 177.300 0.023 0.000 1.153 119 P CA 0.931 64.027 63.100 -0.006 0.000 0.798 119 P CB 0.174 31.853 31.700 -0.035 0.000 0.796 120 D N -1.230 119.190 120.400 0.033 0.000 2.433 120 D HA 0.152 4.791 4.640 -0.000 0.000 0.211 120 D C 0.782 177.108 176.300 0.042 0.000 1.114 120 D CA 0.186 54.205 54.000 0.031 0.000 0.837 120 D CB 1.061 41.873 40.800 0.020 0.000 0.984 120 D HN 0.184 nan 8.370 nan 0.000 0.505 121 R N 0.651 121.191 120.500 0.067 0.000 2.740 121 R HA 0.411 4.750 4.340 -0.000 0.000 0.273 121 R C -2.849 173.511 176.300 0.100 0.000 0.998 121 R CA -1.649 54.492 56.100 0.068 0.000 0.900 121 R CB 2.233 32.572 30.300 0.065 0.000 1.223 121 R HN -0.172 nan 8.270 nan 0.000 0.466 122 P HA 0.121 nan 4.420 nan 0.000 0.272 122 P C -0.943 176.391 177.300 0.056 0.000 1.230 122 P CA -0.052 63.034 63.100 -0.025 0.000 0.788 122 P CB 0.317 31.964 31.700 -0.089 0.000 0.949 123 F N -1.443 118.521 119.950 0.022 0.000 2.618 123 F HA 0.684 5.211 4.527 -0.001 0.000 0.332 123 F C -0.342 175.449 175.800 -0.014 0.000 1.061 123 F CA -1.308 56.697 58.000 0.010 0.000 0.974 123 F CB 0.683 39.689 39.000 0.009 0.000 1.310 123 F HN 0.023 nan 8.300 nan 0.000 0.491 124 D N 1.258 121.755 120.400 0.160 0.000 2.253 124 D HA 0.495 5.134 4.640 -0.000 0.000 0.249 124 D C -1.226 175.159 176.300 0.142 0.000 1.049 124 D CA -0.038 53.974 54.000 0.021 0.000 0.929 124 D CB 2.084 42.806 40.800 -0.130 0.000 1.176 124 D HN 0.562 nan 8.370 nan 0.000 0.437 125 L N 1.451 122.708 121.223 0.056 0.000 2.410 125 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 125 L C -1.519 175.362 176.870 0.018 0.000 0.983 125 L CA -0.654 54.244 54.840 0.096 0.000 0.822 125 L CB 2.017 44.172 42.059 0.160 0.000 1.285 125 L HN 0.127 nan 8.230 nan 0.000 0.409 126 V N 4.280 124.173 119.914 -0.036 0.000 2.531 126 V HA 0.953 5.073 4.120 -0.000 0.000 0.301 126 V C -0.259 175.843 176.094 0.012 0.000 1.034 126 V CA -0.203 62.059 62.300 -0.064 0.000 0.865 126 V CB 1.276 32.925 31.823 -0.291 0.000 0.995 126 V HN 0.999 nan 8.190 nan 0.000 0.424 127 A N 3.209 126.185 122.820 0.260 0.000 2.475 127 A HA 0.821 5.140 4.320 -0.000 0.000 0.301 127 A C -1.223 176.593 177.584 0.386 0.000 1.059 127 A CA -0.564 51.671 52.037 0.331 0.000 0.710 127 A CB 1.627 20.799 19.000 0.287 0.000 1.288 127 A HN 1.001 nan 8.150 nan 0.000 0.408 128 H N 1.081 120.304 119.070 0.255 0.000 2.600 128 H HA 0.474 5.030 4.556 -0.000 0.000 0.357 128 H C 0.162 175.446 175.328 -0.074 0.000 1.106 128 H CA 0.351 56.458 56.048 0.098 0.000 1.193 128 H CB 1.305 31.125 29.762 0.097 0.000 1.594 128 H HN 1.049 nan 8.280 nan 0.000 0.526 129 D N 1.843 122.165 120.400 -0.129 0.000 3.639 129 D HA -0.341 4.298 4.640 -0.000 0.000 0.162 129 D C 1.526 177.483 176.300 -0.572 0.000 1.054 129 D CA 2.801 56.599 54.000 -0.336 0.000 1.085 129 D CB -0.846 39.670 40.800 -0.474 0.000 0.547 129 D HN 0.659 nan 8.370 nan 0.000 0.595 130 I N -1.686 118.399 120.570 -0.808 0.000 3.083 130 I HA 0.168 4.338 4.170 -0.000 0.000 0.273 130 I C 1.940 177.707 176.117 -0.585 0.000 1.297 130 I CA 1.336 61.931 61.300 -1.175 0.000 1.452 130 I CB -0.906 36.371 38.000 -1.204 0.000 1.078 130 I HN 0.319 nan 8.210 nan 0.000 0.484 131 G N 2.146 110.718 108.800 -0.380 0.000 2.450 131 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 131 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 131 G C 1.589 176.422 174.900 -0.110 0.000 1.130 131 G CA 1.008 46.005 45.100 -0.172 0.000 0.760 131 G HN 0.514 nan 8.290 nan 0.000 0.557 132 I N -0.559 119.865 120.570 -0.244 0.000 2.202 132 I HA -0.138 4.031 4.170 -0.000 0.000 0.242 132 I C 2.579 178.694 176.117 -0.003 0.000 1.091 132 I CA 0.804 61.872 61.300 -0.387 0.000 1.368 132 I CB -0.289 37.371 38.000 -0.566 0.000 1.058 132 I HN 0.186 nan 8.210 nan 0.000 0.410 133 W N 1.253 122.454 121.300 -0.165 0.000 2.342 133 W HA -0.165 4.494 4.660 -0.001 0.000 0.297 133 W C 2.109 178.647 176.519 0.032 0.000 1.213 133 W CA 0.683 57.984 57.345 -0.074 0.000 1.251 133 W CB -1.488 27.903 29.460 -0.115 0.000 1.136 133 W HN 0.214 nan 8.180 nan 0.000 0.526 134 N N -0.705 118.139 118.700 0.238 0.000 2.336 134 N HA -0.021 4.718 4.740 -0.000 0.000 0.189 134 N C 1.321 176.956 175.510 0.209 0.000 1.113 134 N CA 1.469 54.651 53.050 0.220 0.000 0.858 134 N CB 0.082 38.661 38.487 0.154 0.000 0.970 134 N HN 0.306 nan 8.380 nan 0.000 0.471 135 T N -4.125 110.566 114.554 0.229 0.000 2.989 135 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 135 T C 1.755 176.630 174.700 0.292 0.000 0.981 135 T CA -0.284 61.974 62.100 0.262 0.000 0.980 135 T CB -0.461 68.594 68.868 0.311 0.000 1.133 135 T HN 0.064 nan 8.240 nan 0.000 0.489 136 Y N 4.140 124.585 120.300 0.242 0.000 2.114 136 Y HA -0.009 4.540 4.550 -0.000 0.000 0.282 136 Y C -1.131 174.863 175.900 0.156 0.000 1.165 136 Y CA 1.556 59.803 58.100 0.246 0.000 1.148 136 Y CB -1.355 37.218 38.460 0.189 0.000 0.972 136 Y HN 0.205 nan 8.280 nan 0.000 0.504 137 P HA -0.221 nan 4.420 nan 0.000 0.216 137 P C 1.627 178.815 177.300 -0.186 0.000 1.150 137 P CA 2.665 65.659 63.100 -0.177 0.000 0.837 137 P CB -0.402 31.314 31.700 0.026 0.000 0.786 138 M N -2.814 116.734 119.600 -0.087 0.000 2.419 138 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 138 M C 1.540 177.739 176.300 -0.168 0.000 1.082 138 M CA 1.753 56.973 55.300 -0.135 0.000 1.119 138 M CB -1.569 31.015 32.600 -0.026 0.000 1.398 138 M HN -0.316 nan 8.290 nan 0.000 0.453 139 V N -0.216 119.625 119.914 -0.120 0.000 2.307 139 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 139 V C 2.474 178.455 176.094 -0.188 0.000 1.045 139 V CA 1.682 63.907 62.300 -0.125 0.000 1.024 139 V CB -0.614 31.178 31.823 -0.052 0.000 0.651 139 V HN 0.514 nan 8.190 nan 0.000 0.449 140 V N -0.404 119.324 119.914 -0.310 0.000 2.667 140 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 140 V C 2.287 178.276 176.094 -0.175 0.000 1.065 140 V CA 1.853 64.001 62.300 -0.254 0.000 1.083 140 V CB -0.360 31.233 31.823 -0.383 0.000 0.692 140 V HN 0.529 nan 8.190 nan 0.000 0.468 141 K N 0.234 120.518 120.400 -0.193 0.000 2.361 141 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 141 K C 0.306 176.814 176.600 -0.154 0.000 1.039 141 K CA 0.558 56.754 56.287 -0.151 0.000 1.001 141 K CB 0.096 32.506 32.500 -0.150 0.000 0.795 141 K HN 0.470 nan 8.250 nan 0.000 0.495 142 N N 1.235 119.823 118.700 -0.186 0.000 2.642 142 N HA 0.072 4.811 4.740 -0.000 0.000 0.308 142 N C 0.204 175.643 175.510 -0.118 0.000 1.914 142 N CA -0.002 52.951 53.050 -0.161 0.000 0.893 142 N CB 1.155 39.463 38.487 -0.298 0.000 1.322 142 N HN 0.130 nan 8.380 nan 0.000 0.490 143 Q N 0.583 120.323 119.800 -0.100 0.000 2.152 143 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 143 Q C 1.857 177.802 176.000 -0.091 0.000 0.985 143 Q CA 1.645 57.392 55.803 -0.093 0.000 0.863 143 Q CB -0.000 28.699 28.738 -0.065 0.000 0.904 143 Q HN 0.463 nan 8.270 nan 0.000 0.422 144 A N 1.320 124.100 122.820 -0.065 0.000 2.070 144 A HA -0.173 4.146 4.320 -0.000 0.000 0.220 144 A C 1.275 178.816 177.584 -0.071 0.000 1.159 144 A CA 1.495 53.500 52.037 -0.054 0.000 0.656 144 A CB -0.139 18.845 19.000 -0.026 0.000 0.800 144 A HN 0.205 nan 8.150 nan 0.000 0.453 145 D N -0.498 119.850 120.400 -0.086 0.000 2.347 145 D HA 0.065 4.705 4.640 -0.000 0.000 0.213 145 D C 0.159 176.187 176.300 -0.454 0.000 0.985 145 D CA 0.467 54.388 54.000 -0.133 0.000 0.879 145 D CB 0.142 40.985 40.800 0.072 0.000 0.919 145 D HN 0.273 nan 8.370 nan 0.000 0.526 146 I N 1.035 121.378 120.570 -0.378 0.000 2.328 146 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 146 I C 1.165 177.132 176.117 -0.251 0.000 1.012 146 I CA -0.750 60.280 61.300 -0.449 0.000 1.195 146 I CB 0.867 38.675 38.000 -0.320 0.000 1.350 146 I HN -0.217 nan 8.210 nan 0.000 0.464 147 A N 8.066 130.751 122.820 -0.225 0.000 1.840 147 A HA 0.121 4.440 4.320 -0.000 0.000 0.214 147 A C 1.075 178.602 177.584 -0.095 0.000 1.198 147 A CA 0.956 52.921 52.037 -0.120 0.000 0.608 147 A CB 0.273 19.228 19.000 -0.075 0.000 0.839 147 A HN 0.673 nan 8.150 nan 0.000 0.443 148 R N -2.005 118.444 120.500 -0.085 0.000 2.771 148 R HA 0.659 4.998 4.340 -0.000 0.000 0.274 148 R C -2.075 174.241 176.300 0.026 0.000 0.987 148 R CA -0.738 55.352 56.100 -0.018 0.000 0.908 148 R CB 1.793 32.045 30.300 -0.080 0.000 1.213 148 R HN 0.278 nan 8.270 nan 0.000 0.468 149 L N 1.396 122.686 121.223 0.112 0.000 2.410 149 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 149 L C -1.542 175.306 176.870 -0.035 0.000 0.983 149 L CA -0.628 54.189 54.840 -0.039 0.000 0.822 149 L CB 2.362 44.298 42.059 -0.205 0.000 1.285 149 L HN 0.383 nan 8.230 nan 0.000 0.409 150 V N 5.535 125.413 119.914 -0.060 0.000 2.407 150 V HA 0.474 4.593 4.120 -0.000 0.000 0.291 150 V C -1.126 175.041 176.094 0.122 0.000 1.018 150 V CA -0.561 61.709 62.300 -0.051 0.000 0.842 150 V CB 1.308 33.122 31.823 -0.014 0.000 0.996 150 V HN 0.504 nan 8.190 nan 0.000 0.426 151 Y N 5.527 125.829 120.300 0.004 0.000 2.377 151 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 151 Y C 0.186 176.114 175.900 0.047 0.000 1.011 151 Y CA -1.748 56.381 58.100 0.048 0.000 1.093 151 Y CB 2.104 40.593 38.460 0.047 0.000 1.201 151 Y HN 0.716 nan 8.280 nan 0.000 0.455 152 M N 1.583 121.317 119.600 0.223 0.000 2.326 152 M HA 0.556 5.035 4.480 -0.000 0.000 0.292 152 M C -0.790 175.593 176.300 0.139 0.000 1.081 152 M CA -0.716 54.656 55.300 0.121 0.000 0.919 152 M CB 2.578 35.192 32.600 0.023 0.000 1.634 152 M HN 0.529 nan 8.290 nan 0.000 0.451 153 E N 0.934 121.203 120.200 0.114 0.000 2.260 153 E HA -0.102 4.247 4.350 -0.000 0.000 0.204 153 E C -1.164 175.549 176.600 0.188 0.000 1.319 153 E CA 1.366 57.850 56.400 0.140 0.000 0.679 153 E CB -1.391 28.316 29.700 0.011 0.000 1.158 153 E HN 1.125 nan 8.360 nan 0.000 0.376 154 A N -0.095 122.821 122.820 0.160 0.000 2.592 154 A HA 0.546 4.865 4.320 -0.000 0.000 0.300 154 A C -2.978 174.752 177.584 0.243 0.000 0.994 154 A CA -1.119 51.016 52.037 0.163 0.000 0.707 154 A CB 1.136 20.169 19.000 0.056 0.000 1.273 154 A HN -0.031 nan 8.150 nan 0.000 0.413 155 P HA 0.487 nan 4.420 nan 0.000 0.275 155 P C -0.321 177.118 177.300 0.232 0.000 1.227 155 P CA -0.056 63.270 63.100 0.377 0.000 0.781 155 P CB 0.332 32.219 31.700 0.311 0.000 0.906 156 I N 4.411 124.986 120.570 0.010 0.000 2.618 156 I HA 0.043 4.212 4.170 -0.000 0.000 0.284 156 I C -1.845 174.121 176.117 -0.252 0.000 1.146 156 I CA -1.738 59.420 61.300 -0.236 0.000 1.425 156 I CB 0.069 37.647 38.000 -0.703 0.000 1.383 156 I HN 0.156 nan 8.210 nan 0.000 0.562 157 P HA 0.052 nan 4.420 nan 0.000 0.264 157 P C -1.424 175.733 177.300 -0.238 0.000 1.229 157 P CA 0.180 62.996 63.100 -0.473 0.000 0.780 157 P CB 0.255 31.556 31.700 -0.664 0.000 0.808 158 D N 1.801 122.098 120.400 -0.172 0.000 2.825 158 D HA 0.341 4.981 4.640 -0.000 0.000 0.327 158 D C 0.657 176.857 176.300 -0.167 0.000 1.277 158 D CA -0.880 53.077 54.000 -0.072 0.000 0.950 158 D CB -0.056 40.796 40.800 0.087 0.000 1.438 158 D HN 0.035 nan 8.370 nan 0.000 0.526 159 A N -0.522 122.271 122.820 -0.045 0.000 2.125 159 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 159 A C 1.897 179.466 177.584 -0.024 0.000 1.156 159 A CA 1.241 53.273 52.037 -0.008 0.000 0.671 159 A CB -0.769 18.343 19.000 0.188 0.000 0.794 159 A HN 0.476 nan 8.150 nan 0.000 0.459 160 R N -0.046 120.480 120.500 0.044 0.000 2.152 160 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 160 R C 2.009 178.418 176.300 0.183 0.000 1.117 160 R CA 1.558 57.753 56.100 0.159 0.000 0.981 160 R CB -0.721 29.780 30.300 0.336 0.000 0.870 160 R HN 0.861 nan 8.270 nan 0.000 0.451 161 I N -2.395 118.208 120.570 0.054 0.000 2.756 161 I HA -0.188 3.982 4.170 -0.000 0.000 0.262 161 I C 0.848 177.064 176.117 0.166 0.000 1.225 161 I CA 1.310 62.706 61.300 0.159 0.000 1.472 161 I CB -0.263 37.690 38.000 -0.077 0.000 1.094 161 I HN -0.013 nan 8.210 nan 0.000 0.454 162 Y N 1.629 122.059 120.300 0.216 0.000 2.529 162 Y HA 0.198 4.747 4.550 -0.001 0.000 0.290 162 Y C 2.149 178.124 175.900 0.124 0.000 1.177 162 Y CA 0.125 58.316 58.100 0.153 0.000 1.305 162 Y CB -0.560 37.960 38.460 0.099 0.000 1.047 162 Y HN 0.174 nan 8.280 nan 0.000 0.522 163 R N -1.213 119.410 120.500 0.204 0.000 2.334 163 R HA 0.140 4.480 4.340 -0.000 0.000 0.212 163 R C -0.396 175.874 176.300 -0.050 0.000 0.897 163 R CA -0.210 55.923 56.100 0.054 0.000 1.056 163 R CB 0.097 30.382 30.300 -0.024 0.000 1.046 163 R HN 0.107 nan 8.270 nan 0.000 0.513 164 F N 3.179 123.125 119.950 -0.007 0.000 2.518 164 F HA 0.126 4.653 4.527 -0.001 0.000 0.359 164 F C -1.246 174.542 175.800 -0.019 0.000 1.118 164 F CA -1.857 56.103 58.000 -0.067 0.000 1.287 164 F CB 0.203 39.101 39.000 -0.170 0.000 1.132 164 F HN -0.087 nan 8.300 nan 0.000 0.587 165 P HA 0.187 nan 4.420 nan 0.000 0.278 165 P C -0.339 177.046 177.300 0.140 0.000 1.238 165 P CA -0.317 62.848 63.100 0.108 0.000 0.794 165 P CB 1.463 33.199 31.700 0.060 0.000 0.955 166 A N 2.250 125.161 122.820 0.152 0.000 2.067 166 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 166 A C 0.445 178.177 177.584 0.247 0.000 1.156 166 A CA 0.950 53.097 52.037 0.183 0.000 0.683 166 A CB -0.539 18.545 19.000 0.140 0.000 0.808 166 A HN 0.563 nan 8.150 nan 0.000 0.455 167 F N -0.843 119.115 119.950 0.013 0.000 2.665 167 F HA 0.483 5.010 4.527 -0.000 0.000 0.308 167 F C -0.320 175.475 175.800 -0.008 0.000 1.112 167 F CA -0.162 57.825 58.000 -0.022 0.000 0.972 167 F CB 1.425 40.394 39.000 -0.051 0.000 1.295 167 F HN 0.041 nan 8.300 nan 0.000 0.440 168 T N 1.053 115.189 114.554 -0.696 0.000 2.916 168 T HA 0.676 5.025 4.350 -0.000 0.000 0.292 168 T C 0.578 174.909 174.700 -0.615 0.000 1.064 168 T CA -0.245 61.576 62.100 -0.465 0.000 1.011 168 T CB 1.624 70.330 68.868 -0.269 0.000 1.152 168 T HN 0.955 nan 8.240 nan 0.000 0.510 169 A N -0.075 122.566 122.820 -0.298 0.000 2.225 169 A HA 0.002 4.321 4.320 -0.000 0.000 0.215 169 A C 2.069 179.534 177.584 -0.197 0.000 1.164 169 A CA 1.019 52.934 52.037 -0.203 0.000 0.710 169 A CB -0.763 18.180 19.000 -0.096 0.000 0.780 169 A HN 0.849 nan 8.150 nan 0.000 0.473 170 Q N -1.894 117.767 119.800 -0.232 0.000 2.391 170 Q HA 0.345 4.685 4.340 -0.000 0.000 0.211 170 Q C 1.035 176.926 176.000 -0.182 0.000 0.908 170 Q CA 0.506 56.218 55.803 -0.152 0.000 0.920 170 Q CB 0.599 29.285 28.738 -0.088 0.000 1.056 170 Q HN 0.724 nan 8.270 nan 0.000 0.523 171 G N 1.726 110.298 108.800 -0.380 0.000 2.240 171 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.199 171 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.199 171 G C -1.359 173.336 174.900 -0.341 0.000 1.342 171 G CA -0.536 44.368 45.100 -0.327 0.000 1.145 171 G HN 0.293 nan 8.290 nan 0.000 0.477 172 E N 0.456 120.619 120.200 -0.063 0.000 2.452 172 E HA 0.440 4.790 4.350 -0.000 0.000 0.261 172 E C 0.787 177.418 176.600 0.053 0.000 0.987 172 E CA 0.315 56.729 56.400 0.024 0.000 0.926 172 E CB 0.846 30.625 29.700 0.131 0.000 0.934 172 E HN 0.932 nan 8.360 nan 0.000 0.452 173 S N 3.317 119.130 115.700 0.189 0.000 2.681 173 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 173 S C 1.138 175.805 174.600 0.111 0.000 1.209 173 S CA -0.861 57.411 58.200 0.120 0.000 0.988 173 S CB 0.720 64.007 63.200 0.144 0.000 1.006 173 S HN 0.666 nan 8.310 nan 0.000 0.558 174 L N 0.168 121.363 121.223 -0.047 0.000 2.046 174 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 174 L C 1.605 178.371 176.870 -0.173 0.000 1.077 174 L CA 1.309 56.061 54.840 -0.146 0.000 0.747 174 L CB -0.401 41.541 42.059 -0.194 0.000 0.896 174 L HN 0.805 nan 8.230 nan 0.000 0.432 175 V N -4.805 114.866 119.914 -0.405 0.000 2.991 175 V HA 0.040 4.160 4.120 -0.000 0.000 0.355 175 V C 1.355 176.992 176.094 -0.762 0.000 1.384 175 V CA -0.784 60.908 62.300 -1.014 0.000 1.171 175 V CB -0.495 30.199 31.823 -1.881 0.000 1.190 175 V HN 0.502 nan 8.190 nan 0.000 0.540 176 W N 1.710 122.862 121.300 -0.246 0.000 2.392 176 W HA -0.173 4.487 4.660 -0.000 0.000 0.279 176 W C 1.875 178.338 176.519 -0.094 0.000 1.225 176 W CA 1.484 58.766 57.345 -0.105 0.000 1.233 176 W CB -1.332 28.134 29.460 0.009 0.000 1.122 176 W HN 0.726 nan 8.180 nan 0.000 0.561 177 H N -0.952 117.596 119.070 -0.869 0.000 2.491 177 H HA -0.150 4.405 4.556 -0.001 0.000 0.290 177 H C 1.724 176.653 175.328 -0.666 0.000 1.050 177 H CA 0.971 56.377 56.048 -1.069 0.000 1.309 177 H CB -1.378 27.536 29.762 -1.412 0.000 1.392 177 H HN -0.028 nan 8.280 nan 0.000 0.554 178 F N 2.279 121.727 119.950 -0.838 0.000 2.091 178 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 178 F C 2.846 178.585 175.800 -0.102 0.000 1.103 178 F CA 1.140 58.948 58.000 -0.321 0.000 1.228 178 F CB -0.970 37.920 39.000 -0.182 0.000 0.984 178 F HN 0.179 nan 8.300 nan 0.000 0.477 179 S N -0.242 115.560 115.700 0.170 0.000 2.355 179 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 179 S C 1.927 176.657 174.600 0.217 0.000 1.031 179 S CA 0.734 59.050 58.200 0.194 0.000 0.993 179 S CB -0.637 62.689 63.200 0.210 0.000 0.859 179 S HN 0.283 nan 8.310 nan 0.000 0.453 180 F N 2.228 122.187 119.950 0.014 0.000 2.065 180 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 180 F C 1.673 177.474 175.800 0.001 0.000 1.112 180 F CA 1.165 59.177 58.000 0.020 0.000 1.212 180 F CB -0.811 38.204 39.000 0.026 0.000 0.975 180 F HN 0.167 nan 8.300 nan 0.000 0.476 181 F N 0.312 120.039 119.950 -0.371 0.000 2.259 181 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 181 F C 2.576 178.222 175.800 -0.258 0.000 1.088 181 F CA 0.669 58.267 58.000 -0.669 0.000 1.358 181 F CB -1.891 36.653 39.000 -0.761 0.000 1.040 181 F HN 0.077 nan 8.300 nan 0.000 0.505 182 A N -0.150 122.747 122.820 0.128 0.000 2.218 182 A HA 0.452 4.772 4.320 -0.000 0.000 0.209 182 A C 1.487 179.124 177.584 0.088 0.000 1.168 182 A CA 0.438 52.559 52.037 0.140 0.000 0.804 182 A CB -0.986 18.112 19.000 0.163 0.000 0.834 182 A HN 0.120 nan 8.150 nan 0.000 0.482 183 A N 0.728 123.592 122.820 0.074 0.000 2.483 183 A HA 0.380 4.700 4.320 -0.000 0.000 0.238 183 A C -0.147 177.465 177.584 0.046 0.000 1.070 183 A CA -0.274 51.810 52.037 0.078 0.000 0.770 183 A CB 0.033 19.107 19.000 0.123 0.000 1.008 183 A HN 0.395 nan 8.150 nan 0.000 0.497 184 D N 0.360 120.790 120.400 0.050 0.000 2.369 184 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 184 D C 0.242 176.561 176.300 0.032 0.000 1.271 184 D CA 0.776 54.799 54.000 0.038 0.000 0.942 184 D CB 0.205 41.028 40.800 0.037 0.000 1.129 184 D HN 0.585 nan 8.370 nan 0.000 0.476 185 D N -0.298 120.118 120.400 0.027 0.000 3.012 185 D HA -0.242 4.398 4.640 -0.000 0.000 0.222 185 D C -0.321 175.990 176.300 0.018 0.000 1.167 185 D CA 0.742 54.756 54.000 0.024 0.000 0.854 185 D CB -0.976 39.841 40.800 0.029 0.000 1.107 185 D HN 0.536 nan 8.370 nan 0.000 0.421 186 R N -1.502 119.004 120.500 0.010 0.000 3.333 186 R HA -0.256 4.084 4.340 -0.000 0.000 0.256 186 R C 1.556 177.842 176.300 -0.023 0.000 1.010 186 R CA 0.742 56.839 56.100 -0.005 0.000 0.680 186 R CB -1.811 28.496 30.300 0.011 0.000 1.102 186 R HN 0.317 nan 8.270 nan 0.000 0.440 187 L N 0.443 121.654 121.223 -0.020 0.000 1.990 187 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 187 L C 2.454 179.296 176.870 -0.047 0.000 1.072 187 L CA 2.622 57.476 54.840 0.024 0.000 0.755 187 L CB -0.559 41.566 42.059 0.110 0.000 0.889 187 L HN 0.432 nan 8.230 nan 0.000 0.432 188 A N -0.792 121.814 122.820 -0.357 0.000 1.858 188 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 188 A C 2.086 179.422 177.584 -0.412 0.000 1.190 188 A CA 1.869 53.391 52.037 -0.858 0.000 0.617 188 A CB -0.776 17.092 19.000 -1.886 0.000 0.827 188 A HN 0.589 nan 8.150 nan 0.000 0.443 189 E N -0.428 119.680 120.200 -0.154 0.000 2.077 189 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 189 E C 2.051 178.656 176.600 0.008 0.000 0.989 189 E CA 1.816 58.260 56.400 0.074 0.000 0.800 189 E CB -0.599 29.161 29.700 0.100 0.000 0.746 189 E HN 0.588 nan 8.360 nan 0.000 0.452 190 T N 0.938 115.491 114.554 -0.002 0.000 2.788 190 T HA -0.067 4.282 4.350 -0.000 0.000 0.268 190 T C 1.798 176.518 174.700 0.032 0.000 1.044 190 T CA 0.835 62.945 62.100 0.015 0.000 1.139 190 T CB -0.131 68.750 68.868 0.021 0.000 0.867 190 T HN 0.071 nan 8.240 nan 0.000 0.454 191 L N -0.112 121.143 121.223 0.053 0.000 2.131 191 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 191 L C 2.281 179.205 176.870 0.090 0.000 1.087 191 L CA 1.070 55.969 54.840 0.099 0.000 0.767 191 L CB -0.379 41.803 42.059 0.206 0.000 0.917 191 L HN 0.258 nan 8.230 nan 0.000 0.441 192 I N -0.076 120.518 120.570 0.040 0.000 2.852 192 I HA 0.007 4.177 4.170 -0.000 0.000 0.264 192 I C 1.416 177.553 176.117 0.033 0.000 1.179 192 I CA -0.255 61.066 61.300 0.035 0.000 1.480 192 I CB -0.090 37.854 38.000 -0.092 0.000 1.111 192 I HN 0.052 nan 8.210 nan 0.000 0.441 193 A N 1.165 123.986 122.820 0.002 0.000 2.566 193 A HA 0.297 4.617 4.320 -0.000 0.000 0.245 193 A C 1.490 179.078 177.584 0.006 0.000 1.056 193 A CA 0.923 52.947 52.037 -0.021 0.000 0.757 193 A CB -0.581 18.407 19.000 -0.021 0.000 0.979 193 A HN 0.738 nan 8.150 nan 0.000 0.508 194 G N 1.935 110.733 108.800 -0.003 0.000 2.225 194 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.254 194 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.254 194 G C 0.482 175.416 174.900 0.057 0.000 0.988 194 G CA 0.847 45.957 45.100 0.017 0.000 0.625 194 G HN 0.910 nan 8.290 nan 0.000 0.527 195 K N -0.023 120.440 120.400 0.105 0.000 2.676 195 K HA 0.391 4.711 4.320 -0.000 0.000 0.205 195 K C 1.130 177.928 176.600 0.330 0.000 1.084 195 K CA 0.082 56.497 56.287 0.213 0.000 1.057 195 K CB 0.718 33.358 32.500 0.233 0.000 0.791 195 K HN 0.237 nan 8.250 nan 0.000 0.484 196 E N 0.853 121.179 120.200 0.210 0.000 2.051 196 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 196 E C 1.824 178.692 176.600 0.447 0.000 0.991 196 E CA 1.098 57.657 56.400 0.265 0.000 0.799 196 E CB 0.052 29.708 29.700 -0.073 0.000 0.748 196 E HN 0.092 nan 8.360 nan 0.000 0.449 197 R N 0.368 121.054 120.500 0.309 0.000 2.081 197 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 197 R C 2.005 178.466 176.300 0.268 0.000 1.131 197 R CA 1.389 57.641 56.100 0.254 0.000 0.960 197 R CB -0.919 29.487 30.300 0.176 0.000 0.856 197 R HN 0.307 nan 8.270 nan 0.000 0.436 198 F N -0.010 120.058 119.950 0.196 0.000 2.102 198 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 198 F C 1.882 177.847 175.800 0.276 0.000 1.105 198 F CA 1.739 59.859 58.000 0.200 0.000 1.239 198 F CB -0.749 38.362 39.000 0.185 0.000 0.991 198 F HN 0.118 nan 8.300 nan 0.000 0.474 199 F N 0.449 120.484 119.950 0.141 0.000 2.134 199 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 199 F C 1.997 177.868 175.800 0.119 0.000 1.097 199 F CA 1.605 59.667 58.000 0.103 0.000 1.264 199 F CB -0.764 38.470 39.000 0.389 0.000 1.001 199 F HN 0.094 nan 8.300 nan 0.000 0.479 200 L N 0.913 122.189 121.223 0.088 0.000 2.046 200 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 200 L C 2.405 179.118 176.870 -0.262 0.000 1.077 200 L CA 2.212 56.940 54.840 -0.188 0.000 0.747 200 L CB -1.077 40.832 42.059 -0.250 0.000 0.896 200 L HN 0.389 nan 8.230 nan 0.000 0.432 201 E N -1.672 118.416 120.200 -0.187 0.000 2.077 201 E HA -0.338 4.012 4.350 -0.000 0.000 0.193 201 E C 2.209 178.666 176.600 -0.237 0.000 0.989 201 E CA 1.464 57.742 56.400 -0.204 0.000 0.800 201 E CB -0.196 29.444 29.700 -0.101 0.000 0.746 201 E HN 0.723 nan 8.360 nan 0.000 0.452 202 H N -0.779 118.070 119.070 -0.368 0.000 2.321 202 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 202 H C 1.807 177.006 175.328 -0.215 0.000 1.087 202 H CA 2.131 57.993 56.048 -0.311 0.000 1.319 202 H CB -0.438 29.083 29.762 -0.402 0.000 1.379 202 H HN 0.278 nan 8.280 nan 0.000 0.501 203 F N 0.482 120.180 119.950 -0.419 0.000 2.095 203 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 203 F C 2.172 177.923 175.800 -0.082 0.000 1.104 203 F CA 1.753 59.577 58.000 -0.293 0.000 1.232 203 F CB -0.370 38.337 39.000 -0.489 0.000 0.987 203 F HN 0.203 nan 8.300 nan 0.000 0.475 204 I N 0.253 120.746 120.570 -0.129 0.000 2.142 204 I HA -0.313 3.856 4.170 -0.000 0.000 0.240 204 I C 2.342 178.293 176.117 -0.276 0.000 1.078 204 I CA 1.598 62.643 61.300 -0.425 0.000 1.343 204 I CB -0.540 36.721 38.000 -1.233 0.000 1.046 204 I HN 0.088 nan 8.210 nan 0.000 0.405 205 K N 0.642 120.840 120.400 -0.337 0.000 2.148 205 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 205 K C 2.191 178.718 176.600 -0.122 0.000 1.050 205 K CA 1.724 57.901 56.287 -0.182 0.000 0.942 205 K CB -0.194 32.207 32.500 -0.166 0.000 0.724 205 K HN 0.392 nan 8.250 nan 0.000 0.446 206 S N 0.114 115.651 115.700 -0.271 0.000 2.447 206 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 206 S C 1.151 175.618 174.600 -0.221 0.000 1.006 206 S CA 0.948 58.972 58.200 -0.294 0.000 0.957 206 S CB -0.289 62.578 63.200 -0.555 0.000 0.773 206 S HN 0.376 nan 8.310 nan 0.000 0.507 207 H N 1.013 120.023 119.070 -0.100 0.000 2.505 207 H HA 0.701 5.257 4.556 -0.000 0.000 0.286 207 H C 0.445 175.859 175.328 0.143 0.000 1.072 207 H CA 0.289 56.274 56.048 -0.105 0.000 1.141 207 H CB 0.463 29.995 29.762 -0.384 0.000 1.550 207 H HN 0.564 nan 8.280 nan 0.000 0.547 208 A N -0.542 122.489 122.820 0.352 0.000 2.356 208 A HA 0.531 4.850 4.320 -0.000 0.000 0.323 208 A C 0.890 178.643 177.584 0.283 0.000 1.119 208 A CA -0.261 52.016 52.037 0.400 0.000 0.790 208 A CB 1.635 20.911 19.000 0.459 0.000 1.273 208 A HN 0.219 nan 8.150 nan 0.000 0.452 209 S N 0.385 116.224 115.700 0.233 0.000 2.510 209 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 209 S C 0.377 175.043 174.600 0.109 0.000 1.066 209 S CA 0.312 58.604 58.200 0.153 0.000 0.941 209 S CB -0.190 63.086 63.200 0.128 0.000 0.829 209 S HN 0.676 nan 8.310 nan 0.000 0.530 210 N N 2.657 121.435 118.700 0.129 0.000 3.083 210 N HA 0.167 4.907 4.740 -0.000 0.000 0.260 210 N C 0.737 176.327 175.510 0.133 0.000 1.163 210 N CA 0.319 53.423 53.050 0.090 0.000 1.060 210 N CB 0.912 39.429 38.487 0.050 0.000 1.345 210 N HN 0.605 nan 8.380 nan 0.000 0.515 211 T N -1.998 112.638 114.554 0.136 0.000 2.962 211 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 211 T C 1.450 176.245 174.700 0.158 0.000 1.088 211 T CA 0.762 62.979 62.100 0.196 0.000 1.127 211 T CB 0.038 68.964 68.868 0.097 0.000 0.883 211 T HN 0.401 nan 8.240 nan 0.000 0.493 212 E N 2.474 122.711 120.200 0.062 0.000 2.265 212 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 212 E C 2.203 178.783 176.600 -0.034 0.000 0.996 212 E CA 1.405 57.816 56.400 0.019 0.000 0.832 212 E CB -0.962 28.738 29.700 0.000 0.000 0.756 212 E HN 0.680 nan 8.360 nan 0.000 0.491 213 V N -2.051 117.789 119.914 -0.124 0.000 3.141 213 V HA 0.039 4.158 4.120 -0.000 0.000 0.265 213 V C 0.887 176.737 176.094 -0.407 0.000 1.126 213 V CA 0.462 62.584 62.300 -0.297 0.000 1.141 213 V CB -1.232 30.325 31.823 -0.443 0.000 0.743 213 V HN -0.030 nan 8.190 nan 0.000 0.492 214 F N 3.298 123.223 119.950 -0.042 0.000 2.573 214 F HA 0.503 5.030 4.527 -0.000 0.000 0.349 214 F C 1.305 177.082 175.800 -0.038 0.000 1.213 214 F CA -0.352 57.614 58.000 -0.057 0.000 1.300 214 F CB -0.362 38.566 39.000 -0.121 0.000 1.661 214 F HN 0.213 nan 8.300 nan 0.000 0.616 215 S N -0.183 115.557 115.700 0.066 0.000 2.576 215 S HA 0.026 4.496 4.470 -0.000 0.000 0.272 215 S C 1.379 176.014 174.600 0.059 0.000 1.352 215 S CA -0.735 57.492 58.200 0.044 0.000 1.021 215 S CB 0.969 64.175 63.200 0.010 0.000 0.887 215 S HN 0.490 nan 8.310 nan 0.000 0.542 216 E N 1.365 121.589 120.200 0.040 0.000 2.118 216 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 216 E C 2.069 178.679 176.600 0.017 0.000 0.992 216 E CA 1.259 57.679 56.400 0.034 0.000 0.804 216 E CB -0.368 29.348 29.700 0.027 0.000 0.741 216 E HN 0.819 nan 8.360 nan 0.000 0.458 217 R N 0.562 121.063 120.500 0.003 0.000 2.073 217 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 217 R C 2.442 178.717 176.300 -0.040 0.000 1.134 217 R CA 1.108 57.193 56.100 -0.025 0.000 0.952 217 R CB -0.308 29.976 30.300 -0.027 0.000 0.850 217 R HN 0.133 nan 8.270 nan 0.000 0.433 218 L N 1.110 122.329 121.223 -0.006 0.000 2.056 218 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 218 L C 2.021 178.909 176.870 0.030 0.000 1.078 218 L CA 1.569 56.406 54.840 -0.005 0.000 0.749 218 L CB -0.384 41.719 42.059 0.073 0.000 0.901 218 L HN 0.255 nan 8.230 nan 0.000 0.433 219 L N -0.704 120.574 121.223 0.092 0.000 2.083 219 L HA -0.212 4.127 4.340 -0.000 0.000 0.209 219 L C 2.230 179.127 176.870 0.045 0.000 1.083 219 L CA 1.187 56.082 54.840 0.092 0.000 0.752 219 L CB -0.824 41.267 42.059 0.054 0.000 0.899 219 L HN 0.269 nan 8.230 nan 0.000 0.433 220 D N 0.186 120.586 120.400 -0.001 0.000 2.104 220 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 220 D C 2.375 178.619 176.300 -0.094 0.000 0.994 220 D CA 1.228 55.209 54.000 -0.033 0.000 0.830 220 D CB -0.220 40.549 40.800 -0.053 0.000 0.959 220 D HN 0.238 nan 8.370 nan 0.000 0.452 221 L N -0.360 120.755 121.223 -0.180 0.000 1.994 221 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 221 L C 2.511 179.238 176.870 -0.238 0.000 1.071 221 L CA 1.149 55.766 54.840 -0.372 0.000 0.745 221 L CB -0.498 41.257 42.059 -0.507 0.000 0.892 221 L HN 0.075 nan 8.230 nan 0.000 0.431 222 Y N -0.191 120.137 120.300 0.046 0.000 2.181 222 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 222 Y C 2.611 178.519 175.900 0.013 0.000 1.146 222 Y CA 0.921 59.064 58.100 0.071 0.000 1.164 222 Y CB -0.981 37.427 38.460 -0.087 0.000 0.982 222 Y HN 0.130 nan 8.280 nan 0.000 0.515 223 A N 0.071 122.993 122.820 0.171 0.000 1.902 223 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 223 A C 2.360 180.070 177.584 0.209 0.000 1.181 223 A CA 1.805 53.997 52.037 0.258 0.000 0.623 223 A CB -0.769 18.344 19.000 0.188 0.000 0.818 223 A HN 0.423 nan 8.150 nan 0.000 0.443 224 R N -0.428 120.100 120.500 0.046 0.000 2.103 224 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 224 R C 2.469 178.747 176.300 -0.037 0.000 1.142 224 R CA 1.929 58.004 56.100 -0.041 0.000 0.960 224 R CB -0.320 29.893 30.300 -0.146 0.000 0.858 224 R HN 0.521 nan 8.270 nan 0.000 0.439 225 S N -0.361 115.343 115.700 0.008 0.000 2.345 225 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 225 S C 1.800 176.450 174.600 0.084 0.000 1.031 225 S CA 1.129 59.362 58.200 0.055 0.000 0.984 225 S CB -0.408 62.922 63.200 0.217 0.000 0.874 225 S HN 0.652 nan 8.310 nan 0.000 0.451 226 Y N 0.403 120.667 120.300 -0.060 0.000 2.583 226 Y HA 0.496 5.046 4.550 -0.001 0.000 0.293 226 Y C 1.804 177.617 175.900 -0.146 0.000 1.157 226 Y CA 0.436 58.458 58.100 -0.130 0.000 1.315 226 Y CB -0.334 38.008 38.460 -0.196 0.000 1.021 226 Y HN 0.280 nan 8.280 nan 0.000 0.536 227 A N 1.070 123.721 122.820 -0.282 0.000 2.169 227 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 227 A C 1.000 178.428 177.584 -0.260 0.000 1.153 227 A CA -0.231 51.593 52.037 -0.354 0.000 0.756 227 A CB -0.330 18.566 19.000 -0.174 0.000 0.813 227 A HN 0.390 nan 8.150 nan 0.000 0.471 228 K N 0.759 121.017 120.400 -0.237 0.000 2.453 228 K HA 0.073 4.392 4.320 -0.000 0.000 0.280 228 K C -1.890 174.522 176.600 -0.314 0.000 1.045 228 K CA -1.070 55.055 56.287 -0.270 0.000 1.059 228 K CB 0.436 32.711 32.500 -0.375 0.000 0.901 228 K HN 0.043 nan 8.250 nan 0.000 0.475 229 P HA -0.259 nan 4.420 nan 0.000 0.216 229 P C 1.113 178.343 177.300 -0.116 0.000 1.157 229 P CA 1.481 64.499 63.100 -0.136 0.000 0.880 229 P CB -0.088 31.582 31.700 -0.051 0.000 0.791 230 H N -2.199 116.848 119.070 -0.038 0.000 2.457 230 H HA 0.102 4.657 4.556 -0.000 0.000 0.294 230 H C 1.382 176.703 175.328 -0.013 0.000 1.064 230 H CA 1.281 57.322 56.048 -0.013 0.000 1.330 230 H CB -0.647 29.125 29.762 0.017 0.000 1.395 230 H HN 0.034 nan 8.280 nan 0.000 0.541 231 S N 0.918 116.375 115.700 -0.404 0.000 2.377 231 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 231 S C 2.189 176.667 174.600 -0.203 0.000 1.030 231 S CA 0.577 58.660 58.200 -0.194 0.000 0.970 231 S CB -0.202 62.856 63.200 -0.237 0.000 0.830 231 S HN 0.216 nan 8.310 nan 0.000 0.473 232 L N 3.301 124.327 121.223 -0.328 0.000 2.012 232 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 232 L C 2.054 178.619 176.870 -0.508 0.000 1.073 232 L CA 1.743 56.288 54.840 -0.492 0.000 0.748 232 L CB -0.876 40.917 42.059 -0.443 0.000 0.891 232 L HN 0.340 nan 8.230 nan 0.000 0.431 233 N N -0.431 118.122 118.700 -0.245 0.000 2.084 233 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 233 N C 1.799 177.193 175.510 -0.193 0.000 1.030 233 N CA 1.548 54.510 53.050 -0.146 0.000 0.849 233 N CB -0.016 38.444 38.487 -0.045 0.000 1.012 233 N HN 0.468 nan 8.380 nan 0.000 0.423 234 A N 0.681 123.431 122.820 -0.116 0.000 1.908 234 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 234 A C 2.504 180.051 177.584 -0.062 0.000 1.181 234 A CA 1.927 53.907 52.037 -0.095 0.000 0.627 234 A CB -0.936 18.215 19.000 0.252 0.000 0.818 234 A HN 0.443 nan 8.150 nan 0.000 0.445 235 S N -0.680 114.989 115.700 -0.051 0.000 2.372 235 S HA -0.176 4.293 4.470 -0.000 0.000 0.227 235 S C 1.477 176.170 174.600 0.154 0.000 1.044 235 S CA 1.864 60.100 58.200 0.060 0.000 1.050 235 S CB -0.500 62.539 63.200 -0.269 0.000 0.901 235 S HN 0.577 nan 8.310 nan 0.000 0.447 236 F N 1.312 121.277 119.950 0.023 0.000 2.615 236 F HA 0.202 4.728 4.527 -0.000 0.000 0.297 236 F C 2.255 178.073 175.800 0.030 0.000 1.124 236 F CA -0.165 57.821 58.000 -0.023 0.000 1.451 236 F CB -0.641 38.217 39.000 -0.238 0.000 1.103 236 F HN 0.088 nan 8.300 nan 0.000 0.569 237 E N -0.398 119.739 120.200 -0.105 0.000 2.150 237 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 237 E C 2.031 178.488 176.600 -0.239 0.000 0.985 237 E CA 1.050 57.200 56.400 -0.416 0.000 0.814 237 E CB -0.566 28.337 29.700 -1.327 0.000 0.752 237 E HN 0.433 nan 8.360 nan 0.000 0.466 238 Y N -0.308 119.988 120.300 -0.006 0.000 2.224 238 Y HA -0.222 4.328 4.550 -0.001 0.000 0.289 238 Y C 2.058 177.988 175.900 0.050 0.000 1.146 238 Y CA 1.302 59.463 58.100 0.102 0.000 1.182 238 Y CB -0.592 37.893 38.460 0.042 0.000 0.983 238 Y HN 0.156 nan 8.280 nan 0.000 0.524 239 Y N -1.161 119.331 120.300 0.320 0.000 2.337 239 Y HA -0.061 4.488 4.550 -0.000 0.000 0.293 239 Y C 2.249 178.204 175.900 0.091 0.000 1.123 239 Y CA 0.683 58.909 58.100 0.209 0.000 1.201 239 Y CB -0.259 38.354 38.460 0.255 0.000 1.011 239 Y HN -0.113 nan 8.280 nan 0.000 0.545 240 R N -0.186 120.447 120.500 0.221 0.000 2.235 240 R HA 0.001 4.340 4.340 -0.000 0.000 0.213 240 R C 1.889 178.237 176.300 0.080 0.000 1.059 240 R CA 0.883 57.055 56.100 0.119 0.000 0.997 240 R CB -0.143 30.202 30.300 0.075 0.000 0.884 240 R HN 0.235 nan 8.270 nan 0.000 0.462 241 A N 0.229 123.098 122.820 0.081 0.000 2.308 241 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 241 A C 1.658 179.249 177.584 0.011 0.000 1.216 241 A CA -0.147 51.933 52.037 0.071 0.000 0.864 241 A CB 0.041 19.114 19.000 0.123 0.000 0.902 241 A HN 0.171 nan 8.150 nan 0.000 0.499 242 L N 0.820 122.010 121.223 -0.055 0.000 2.012 242 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 242 L C 1.695 178.456 176.870 -0.181 0.000 1.073 242 L CA 2.421 57.104 54.840 -0.261 0.000 0.748 242 L CB -0.967 40.836 42.059 -0.426 0.000 0.891 242 L HN 0.510 nan 8.230 nan 0.000 0.431 243 N N -0.997 117.676 118.700 -0.045 0.000 2.244 243 N HA -0.223 4.517 4.740 -0.000 0.000 0.183 243 N C 1.753 177.281 175.510 0.029 0.000 1.016 243 N CA 1.078 54.151 53.050 0.039 0.000 0.866 243 N CB -0.087 38.453 38.487 0.088 0.000 0.980 243 N HN 0.529 nan 8.380 nan 0.000 0.430 244 E N 0.618 120.829 120.200 0.019 0.000 2.077 244 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 244 E C 1.536 178.148 176.600 0.019 0.000 0.989 244 E CA 1.053 57.471 56.400 0.030 0.000 0.800 244 E CB 0.130 29.856 29.700 0.043 0.000 0.746 244 E HN 0.197 nan 8.360 nan 0.000 0.452 245 S N 0.008 115.698 115.700 -0.017 0.000 2.368 245 S HA -0.145 4.324 4.470 -0.000 0.000 0.225 245 S C 2.018 176.592 174.600 -0.044 0.000 1.030 245 S CA 1.135 59.316 58.200 -0.032 0.000 0.999 245 S CB -0.185 62.947 63.200 -0.114 0.000 0.844 245 S HN 0.162 nan 8.310 nan 0.000 0.459 246 V N 2.138 122.004 119.914 -0.080 0.000 2.287 246 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 246 V C 2.473 178.588 176.094 0.035 0.000 1.053 246 V CA 1.759 64.032 62.300 -0.045 0.000 1.027 246 V CB -0.623 31.190 31.823 -0.017 0.000 0.646 246 V HN 0.408 nan 8.190 nan 0.000 0.447 247 R N -0.458 120.073 120.500 0.050 0.000 2.096 247 R HA -0.188 4.151 4.340 -0.000 0.000 0.235 247 R C 2.415 178.753 176.300 0.062 0.000 1.127 247 R CA 1.606 57.742 56.100 0.060 0.000 0.968 247 R CB -0.350 29.983 30.300 0.054 0.000 0.861 247 R HN 0.622 nan 8.270 nan 0.000 0.440 248 Q N 0.298 120.136 119.800 0.063 0.000 2.050 248 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 248 Q C 1.718 177.787 176.000 0.114 0.000 0.980 248 Q CA 1.351 57.200 55.803 0.078 0.000 0.840 248 Q CB -0.092 28.693 28.738 0.079 0.000 0.898 248 Q HN 0.303 nan 8.270 nan 0.000 0.424 249 N N 0.464 119.247 118.700 0.140 0.000 2.381 249 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 249 N C 1.474 177.094 175.510 0.184 0.000 1.025 249 N CA 1.074 54.263 53.050 0.231 0.000 0.888 249 N CB -0.296 38.308 38.487 0.195 0.000 0.965 249 N HN 0.247 nan 8.380 nan 0.000 0.438 250 A N 0.789 123.676 122.820 0.113 0.000 1.940 250 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 250 A C 2.238 179.865 177.584 0.071 0.000 1.176 250 A CA 1.750 53.835 52.037 0.080 0.000 0.631 250 A CB -0.378 18.662 19.000 0.066 0.000 0.814 250 A HN 0.289 nan 8.150 nan 0.000 0.446 251 E N 0.016 120.262 120.200 0.077 0.000 2.060 251 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 251 E C 1.849 178.493 176.600 0.072 0.000 0.974 251 E CA 0.848 57.283 56.400 0.060 0.000 0.808 251 E CB -0.368 29.361 29.700 0.049 0.000 0.768 251 E HN 0.550 nan 8.360 nan 0.000 0.453 252 L N 0.182 121.472 121.223 0.112 0.000 2.083 252 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 252 L C 2.251 179.218 176.870 0.162 0.000 1.083 252 L CA 1.079 55.991 54.840 0.120 0.000 0.752 252 L CB -0.511 41.637 42.059 0.147 0.000 0.899 252 L HN 0.185 nan 8.230 nan 0.000 0.433 253 A N -0.410 122.537 122.820 0.211 0.000 2.239 253 A HA -0.089 4.231 4.320 -0.000 0.000 0.209 253 A C 2.016 179.609 177.584 0.015 0.000 1.171 253 A CA 0.628 52.758 52.037 0.154 0.000 0.768 253 A CB -0.376 18.636 19.000 0.021 0.000 0.790 253 A HN 0.303 nan 8.150 nan 0.000 0.478 254 K N -0.225 120.191 120.400 0.026 0.000 2.439 254 K HA -0.011 4.308 4.320 -0.000 0.000 0.197 254 K C -0.338 176.263 176.600 0.002 0.000 1.041 254 K CA 0.784 57.071 56.287 -0.000 0.000 0.970 254 K CB 0.049 32.553 32.500 0.006 0.000 0.773 254 K HN 0.349 nan 8.250 nan 0.000 0.479 255 T N 1.146 115.714 114.554 0.022 0.000 2.809 255 T HA 0.321 4.671 4.350 -0.000 0.000 0.284 255 T C -0.348 174.380 174.700 0.047 0.000 0.992 255 T CA -0.746 61.367 62.100 0.021 0.000 0.957 255 T CB 1.710 70.586 68.868 0.013 0.000 0.942 255 T HN 0.031 nan 8.240 nan 0.000 0.439 256 R N 1.689 122.209 120.500 0.034 0.000 2.560 256 R HA 0.492 4.832 4.340 -0.000 0.000 0.270 256 R C -0.068 176.274 176.300 0.069 0.000 1.074 256 R CA -0.763 55.374 56.100 0.063 0.000 1.140 256 R CB 0.669 30.988 30.300 0.032 0.000 1.073 256 R HN 0.503 nan 8.270 nan 0.000 0.527 257 L N 2.529 123.818 121.223 0.109 0.000 2.367 257 L HA 0.045 4.385 4.340 -0.000 0.000 0.275 257 L C 1.148 178.042 176.870 0.041 0.000 1.129 257 L CA -0.025 54.860 54.840 0.074 0.000 0.839 257 L CB 0.754 42.876 42.059 0.105 0.000 1.133 257 L HN 0.520 nan 8.230 nan 0.000 0.453 258 Q N 2.421 122.230 119.800 0.015 0.000 2.317 258 Q HA 0.166 4.505 4.340 -0.000 0.000 0.220 258 Q C 0.313 176.315 176.000 0.004 0.000 0.873 258 Q CA 0.194 56.002 55.803 0.008 0.000 0.936 258 Q CB 0.641 29.377 28.738 -0.002 0.000 1.105 258 Q HN 0.660 nan 8.270 nan 0.000 0.520 259 M N 0.676 120.274 119.600 -0.004 0.000 2.247 259 M HA 0.484 4.964 4.480 -0.000 0.000 0.326 259 M C -2.578 173.739 176.300 0.029 0.000 1.134 259 M CA -1.971 53.324 55.300 -0.008 0.000 1.136 259 M CB -0.221 32.356 32.600 -0.038 0.000 1.454 259 M HN -0.325 nan 8.290 nan 0.000 0.467 260 P HA 0.158 nan 4.420 nan 0.000 0.264 260 P C -0.659 176.812 177.300 0.286 0.000 1.193 260 P CA 0.389 63.576 63.100 0.145 0.000 0.763 260 P CB 0.263 31.997 31.700 0.056 0.000 0.810 261 T N 0.923 115.636 114.554 0.266 0.000 2.900 261 T HA 0.755 5.104 4.350 -0.000 0.000 0.295 261 T C -0.821 173.774 174.700 -0.175 0.000 1.044 261 T CA -0.896 61.258 62.100 0.091 0.000 0.995 261 T CB 1.316 70.165 68.868 -0.032 0.000 1.072 261 T HN 0.317 nan 8.240 nan 0.000 0.473 262 M N 3.121 122.410 119.600 -0.518 0.000 2.393 262 M HA 0.550 5.030 4.480 -0.000 0.000 0.299 262 M C -0.856 175.290 176.300 -0.257 0.000 1.103 262 M CA -0.460 54.482 55.300 -0.596 0.000 0.910 262 M CB 2.253 34.106 32.600 -1.245 0.000 1.659 262 M HN 1.040 nan 8.290 nan 0.000 0.445 263 T N 2.972 117.453 114.554 -0.123 0.000 2.855 263 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 263 T C -0.720 173.996 174.700 0.026 0.000 1.007 263 T CA -0.816 61.281 62.100 -0.006 0.000 1.009 263 T CB 1.258 70.143 68.868 0.028 0.000 0.983 263 T HN 0.665 nan 8.240 nan 0.000 0.455 264 L N 1.675 122.929 121.223 0.052 0.000 2.362 264 L HA 0.876 5.216 4.340 -0.000 0.000 0.271 264 L C -0.182 176.718 176.870 0.050 0.000 1.002 264 L CA -1.279 53.595 54.840 0.055 0.000 0.818 264 L CB 2.034 44.105 42.059 0.021 0.000 1.298 264 L HN 1.037 nan 8.230 nan 0.000 0.420 265 A N 0.993 123.844 122.820 0.051 0.000 2.572 265 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 265 A C -0.444 177.161 177.584 0.035 0.000 1.072 265 A CA -0.356 51.711 52.037 0.050 0.000 0.691 265 A CB 1.662 20.716 19.000 0.089 0.000 1.291 265 A HN 0.736 nan 8.150 nan 0.000 0.404 266 G N -0.365 108.449 108.800 0.023 0.000 2.390 266 G HA2 0.455 4.415 3.960 -0.000 0.000 0.270 266 G HA3 0.455 4.415 3.960 -0.000 0.000 0.270 266 G C 0.770 175.691 174.900 0.036 0.000 1.211 266 G CA 0.265 45.379 45.100 0.023 0.000 0.842 266 G HN 1.471 nan 8.290 nan 0.000 0.519 267 G N 0.861 109.683 108.800 0.036 0.000 2.986 267 G HA2 0.411 4.371 3.960 -0.000 0.000 0.213 267 G HA3 0.411 4.371 3.960 -0.000 0.000 0.213 267 G C 0.822 175.743 174.900 0.035 0.000 1.156 267 G CA 0.592 45.714 45.100 0.036 0.000 0.763 267 G HN 0.918 nan 8.290 nan 0.000 0.547 268 G N -0.865 107.961 108.800 0.043 0.000 2.532 268 G HA2 0.389 4.349 3.960 -0.000 0.000 0.291 268 G HA3 0.389 4.349 3.960 -0.000 0.000 0.291 268 G C -0.593 174.348 174.900 0.068 0.000 1.349 268 G CA -0.819 44.319 45.100 0.062 0.000 1.038 268 G HN 0.323 nan 8.290 nan 0.000 0.518 269 H N -1.070 118.001 119.070 0.002 0.000 3.125 269 H HA 0.315 4.871 4.556 -0.001 0.000 0.310 269 H C 1.513 176.828 175.328 -0.023 0.000 0.980 269 H CA 1.878 57.914 56.048 -0.020 0.000 1.422 269 H CB 0.262 30.008 29.762 -0.027 0.000 1.432 269 H HN 1.064 nan 8.280 nan 0.000 0.577 270 G N 2.660 111.191 108.800 -0.448 0.000 2.176 270 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 270 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 270 G C 0.597 175.427 174.900 -0.116 0.000 0.979 270 G CA 0.176 45.093 45.100 -0.304 0.000 0.641 270 G HN 1.033 nan 8.290 nan 0.000 0.530 271 G N -1.168 107.593 108.800 -0.066 0.000 2.502 271 G HA2 0.576 4.536 3.960 -0.000 0.000 0.305 271 G HA3 0.576 4.536 3.960 -0.000 0.000 0.305 271 G C 0.999 175.905 174.900 0.011 0.000 1.190 271 G CA -0.183 44.916 45.100 -0.002 0.000 0.933 271 G HN 0.023 nan 8.290 nan 0.000 0.503 272 M N 0.523 120.161 119.600 0.062 0.000 2.506 272 M HA 0.142 4.622 4.480 -0.000 0.000 0.260 272 M C 1.899 178.288 176.300 0.149 0.000 1.104 272 M CA 0.925 56.292 55.300 0.112 0.000 1.112 272 M CB -1.312 31.394 32.600 0.177 0.000 1.401 272 M HN 0.997 nan 8.290 nan 0.000 0.473 273 G N 1.554 110.416 108.800 0.103 0.000 2.596 273 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.295 273 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.295 273 G C 0.773 175.744 174.900 0.119 0.000 1.240 273 G CA 1.429 46.585 45.100 0.094 0.000 0.985 273 G HN 0.435 nan 8.290 nan 0.000 0.555 274 T N -1.525 113.092 114.554 0.106 0.000 3.072 274 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 274 T C 2.021 176.785 174.700 0.106 0.000 1.127 274 T CA 1.776 63.924 62.100 0.080 0.000 1.107 274 T CB -0.119 68.777 68.868 0.046 0.000 0.910 274 T HN 0.851 nan 8.240 nan 0.000 0.513 275 F N 2.142 122.119 119.950 0.043 0.000 2.126 275 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 275 F C 2.538 178.383 175.800 0.074 0.000 1.096 275 F CA 1.680 59.718 58.000 0.064 0.000 1.255 275 F CB -0.489 38.586 39.000 0.125 0.000 0.997 275 F HN 0.134 nan 8.300 nan 0.000 0.479 276 Q N 0.468 120.428 119.800 0.267 0.000 2.014 276 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 276 Q C 2.110 178.113 176.000 0.006 0.000 0.993 276 Q CA 2.445 58.353 55.803 0.175 0.000 0.850 276 Q CB -0.841 28.000 28.738 0.171 0.000 0.916 276 Q HN 0.522 nan 8.270 nan 0.000 0.417 277 L N 0.327 121.545 121.223 -0.009 0.000 2.056 277 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 277 L C 1.867 178.688 176.870 -0.082 0.000 1.078 277 L CA 1.869 56.684 54.840 -0.041 0.000 0.749 277 L CB -0.629 41.402 42.059 -0.046 0.000 0.901 277 L HN 0.190 nan 8.230 nan 0.000 0.433 278 E N -0.288 119.835 120.200 -0.130 0.000 2.110 278 E HA -0.289 4.060 4.350 -0.000 0.000 0.193 278 E C 2.067 178.539 176.600 -0.214 0.000 0.988 278 E CA 1.428 57.731 56.400 -0.162 0.000 0.804 278 E CB -0.303 29.295 29.700 -0.170 0.000 0.745 278 E HN 0.708 nan 8.360 nan 0.000 0.458 279 Q N -0.225 119.347 119.800 -0.380 0.000 2.079 279 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 279 Q C 2.117 178.120 176.000 0.005 0.000 0.974 279 Q CA 1.194 56.825 55.803 -0.286 0.000 0.840 279 Q CB -0.035 28.397 28.738 -0.510 0.000 0.898 279 Q HN 0.113 nan 8.270 nan 0.000 0.430 280 M N 0.883 120.474 119.600 -0.015 0.000 2.213 280 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 280 M C 1.538 177.907 176.300 0.114 0.000 1.062 280 M CA 1.611 56.959 55.300 0.079 0.000 1.105 280 M CB 0.052 32.678 32.600 0.043 0.000 1.385 280 M HN 0.023 nan 8.290 nan 0.000 0.417 281 K N -0.632 119.791 120.400 0.039 0.000 2.211 281 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 281 K C 1.720 178.339 176.600 0.031 0.000 1.047 281 K CA 1.239 57.539 56.287 0.023 0.000 0.935 281 K CB -0.319 32.172 32.500 -0.015 0.000 0.728 281 K HN 0.452 nan 8.250 nan 0.000 0.452 282 A N -0.343 122.506 122.820 0.049 0.000 2.167 282 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 282 A C 1.179 178.688 177.584 -0.125 0.000 1.151 282 A CA 0.871 52.881 52.037 -0.045 0.000 0.735 282 A CB -0.148 18.799 19.000 -0.088 0.000 0.802 282 A HN 0.273 nan 8.150 nan 0.000 0.467 283 Y N -1.490 118.811 120.300 0.001 0.000 2.483 283 Y HA 0.541 5.091 4.550 -0.001 0.000 0.258 283 Y C 1.046 176.984 175.900 0.063 0.000 1.083 283 Y CA 0.216 58.343 58.100 0.045 0.000 1.283 283 Y CB 0.479 38.967 38.460 0.047 0.000 1.178 283 Y HN 0.256 nan 8.280 nan 0.000 0.515 284 A N -0.184 122.739 122.820 0.171 0.000 2.414 284 A HA 0.511 4.831 4.320 -0.000 0.000 0.306 284 A C 0.416 178.035 177.584 0.058 0.000 1.054 284 A CA -0.539 51.562 52.037 0.108 0.000 0.724 284 A CB 1.274 20.330 19.000 0.093 0.000 1.267 284 A HN 0.096 nan 8.150 nan 0.000 0.418 285 E N 0.470 120.696 120.200 0.043 0.000 2.170 285 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 285 E C -0.533 176.083 176.600 0.027 0.000 0.981 285 E CA 0.875 57.291 56.400 0.027 0.000 0.830 285 E CB 0.356 30.068 29.700 0.020 0.000 0.775 285 E HN 0.646 nan 8.360 nan 0.000 0.470 286 D N 0.671 121.093 120.400 0.036 0.000 2.432 286 D HA 0.190 4.829 4.640 -0.000 0.000 0.265 286 D C -1.533 174.799 176.300 0.054 0.000 1.160 286 D CA -0.439 53.588 54.000 0.045 0.000 0.911 286 D CB 0.643 41.473 40.800 0.051 0.000 1.052 286 D HN -0.214 nan 8.370 nan 0.000 0.508 287 V N 2.755 122.688 119.914 0.032 0.000 2.709 287 V HA 0.556 4.675 4.120 -0.000 0.000 0.308 287 V C -1.249 174.830 176.094 -0.025 0.000 1.062 287 V CA -0.671 61.632 62.300 0.005 0.000 0.901 287 V CB 2.008 33.829 31.823 -0.003 0.000 1.003 287 V HN 0.441 nan 8.190 nan 0.000 0.425 288 E N 4.526 124.685 120.200 -0.068 0.000 2.187 288 E HA 0.737 5.087 4.350 -0.000 0.000 0.268 288 E C -0.541 175.919 176.600 -0.232 0.000 0.896 288 E CA -0.538 55.786 56.400 -0.127 0.000 0.766 288 E CB 1.968 31.641 29.700 -0.045 0.000 1.142 288 E HN 0.952 nan 8.360 nan 0.000 0.408 289 G N 3.329 111.930 108.800 -0.332 0.000 2.482 289 G HA2 0.474 4.434 3.960 -0.000 0.000 0.317 289 G HA3 0.474 4.434 3.960 -0.000 0.000 0.317 289 G C -1.240 173.339 174.900 -0.535 0.000 1.241 289 G CA -0.393 44.526 45.100 -0.301 0.000 0.967 289 G HN 0.567 nan 8.290 nan 0.000 0.482 290 H N 0.378 119.430 119.070 -0.031 0.000 2.771 290 H HA 0.420 4.975 4.556 -0.001 0.000 0.361 290 H C -1.168 174.157 175.328 -0.005 0.000 1.108 290 H CA -0.444 55.594 56.048 -0.017 0.000 1.201 290 H CB 2.484 32.232 29.762 -0.024 0.000 1.681 290 H HN 0.292 nan 8.280 nan 0.000 0.534 291 V N 4.431 124.412 119.914 0.112 0.000 2.384 291 V HA 0.149 4.269 4.120 -0.000 0.000 0.287 291 V C -0.269 175.867 176.094 0.069 0.000 1.020 291 V CA -0.744 61.601 62.300 0.075 0.000 0.850 291 V CB 1.404 33.259 31.823 0.054 0.000 0.987 291 V HN 0.383 nan 8.190 nan 0.000 0.436 292 L N 8.986 130.238 121.223 0.050 0.000 2.261 292 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 292 L C -2.008 174.879 176.870 0.029 0.000 1.059 292 L CA -1.604 53.255 54.840 0.032 0.000 0.816 292 L CB 0.817 42.883 42.059 0.012 0.000 1.191 292 L HN 0.416 nan 8.230 nan 0.000 0.431 293 P HA 0.157 nan 4.420 nan 0.000 0.271 293 P C 0.780 178.096 177.300 0.027 0.000 1.218 293 P CA 0.145 63.262 63.100 0.028 0.000 0.780 293 P CB 1.036 32.751 31.700 0.025 0.000 0.901 294 G N 1.088 109.907 108.800 0.033 0.000 2.153 294 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 294 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 294 G C -0.097 174.830 174.900 0.045 0.000 0.994 294 G CA 0.093 45.214 45.100 0.036 0.000 0.698 294 G HN 0.744 nan 8.290 nan 0.000 0.521 295 c N -0.493 118.136 118.600 0.048 0.000 2.498 295 c HA 0.886 5.456 4.570 -0.000 0.000 0.316 295 c C 1.302 175.432 174.090 0.067 0.000 1.209 295 c CA -0.205 56.159 56.329 0.057 0.000 1.518 295 c CB 1.328 43.856 42.510 0.030 0.000 2.147 295 c HN 0.708 nan 8.230 nan 0.000 0.483 296 G N 0.262 109.124 108.800 0.103 0.000 3.182 296 G HA2 0.208 4.168 3.960 -0.000 0.000 0.167 296 G HA3 0.208 4.168 3.960 -0.000 0.000 0.167 296 G C 0.750 175.666 174.900 0.027 0.000 1.537 296 G CA 0.359 45.513 45.100 0.090 0.000 1.046 296 G HN 0.852 nan 8.290 nan 0.000 0.580 297 H N -0.973 117.980 119.070 -0.196 0.000 2.428 297 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 297 H C 0.546 175.641 175.328 -0.389 0.000 1.062 297 H CA 0.630 56.404 56.048 -0.457 0.000 1.350 297 H CB -0.021 29.186 29.762 -0.925 0.000 1.403 297 H HN 0.379 nan 8.280 nan 0.000 0.533 298 W N 1.879 123.221 121.300 0.070 0.000 1.714 298 W HA 0.270 4.930 4.660 -0.001 0.000 0.363 298 W C 0.589 177.065 176.519 -0.071 0.000 0.724 298 W CA -0.497 56.880 57.345 0.053 0.000 1.804 298 W CB -0.084 29.576 29.460 0.333 0.000 1.900 298 W HN 0.117 nan 8.180 nan 0.000 0.296 299 L N 2.002 123.144 121.223 -0.135 0.000 2.013 299 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 299 L C -0.140 176.656 176.870 -0.123 0.000 1.073 299 L CA 1.469 56.223 54.840 -0.143 0.000 0.753 299 L CB -1.775 40.150 42.059 -0.223 0.000 0.890 299 L HN 0.050 nan 8.230 nan 0.000 0.432 300 P HA -0.162 nan 4.420 nan 0.000 0.219 300 P C 1.121 178.328 177.300 -0.156 0.000 1.146 300 P CA 1.434 64.429 63.100 -0.174 0.000 0.808 300 P CB 0.135 31.645 31.700 -0.316 0.000 0.779 301 E N -1.263 118.864 120.200 -0.121 0.000 2.206 301 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 301 E C 1.907 178.395 176.600 -0.187 0.000 0.935 301 E CA 0.260 56.540 56.400 -0.200 0.000 0.875 301 E CB -0.191 29.324 29.700 -0.307 0.000 0.841 301 E HN 0.261 nan 8.360 nan 0.000 0.477 302 E N -0.345 119.813 120.200 -0.070 0.000 2.106 302 E HA -0.070 4.279 4.350 -0.000 0.000 0.192 302 E C 0.177 176.756 176.600 -0.035 0.000 0.984 302 E CA 0.739 57.125 56.400 -0.023 0.000 0.806 302 E CB 0.237 30.004 29.700 0.112 0.000 0.750 302 E HN 0.169 nan 8.360 nan 0.000 0.458 303 c N 0.309 118.884 118.600 -0.042 0.000 3.370 303 c HA 0.474 5.043 4.570 -0.000 0.000 0.190 303 c C 1.359 175.416 174.090 -0.055 0.000 1.647 303 c CA -0.821 55.484 56.329 -0.040 0.000 1.277 303 c CB -0.149 42.347 42.510 -0.023 0.000 2.037 303 c HN 0.389 nan 8.230 nan 0.000 0.537 304 A N 1.344 124.120 122.820 -0.073 0.000 1.883 304 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 304 A C 2.325 179.877 177.584 -0.053 0.000 1.186 304 A CA 2.362 54.352 52.037 -0.078 0.000 0.624 304 A CB -0.553 18.382 19.000 -0.109 0.000 0.822 304 A HN 0.816 nan 8.150 nan 0.000 0.444 305 A N 0.225 123.016 122.820 -0.047 0.000 1.851 305 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 305 A C 0.374 177.941 177.584 -0.029 0.000 1.195 305 A CA 1.921 53.938 52.037 -0.033 0.000 0.622 305 A CB -1.755 17.228 19.000 -0.029 0.000 0.831 305 A HN 0.483 nan 8.150 nan 0.000 0.444 306 P HA -0.130 nan 4.420 nan 0.000 0.217 306 P C 1.862 179.133 177.300 -0.048 0.000 1.151 306 P CA 1.221 64.297 63.100 -0.040 0.000 0.828 306 P CB -0.214 31.463 31.700 -0.037 0.000 0.788 307 M N -0.350 119.225 119.600 -0.042 0.000 2.086 307 M HA -0.176 4.303 4.480 -0.000 0.000 0.261 307 M C 1.724 178.017 176.300 -0.012 0.000 1.067 307 M CA 1.965 57.244 55.300 -0.036 0.000 1.116 307 M CB -0.720 31.858 32.600 -0.037 0.000 1.348 307 M HN -0.081 nan 8.290 nan 0.000 0.407 308 N N -0.473 118.224 118.700 -0.004 0.000 2.104 308 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 308 N C 1.787 177.307 175.510 0.018 0.000 1.024 308 N CA 1.244 54.304 53.050 0.016 0.000 0.853 308 N CB -0.224 38.267 38.487 0.007 0.000 1.008 308 N HN 0.201 nan 8.380 nan 0.000 0.424 309 R N 1.805 122.305 120.500 0.001 0.000 2.073 309 R HA -0.015 4.324 4.340 -0.000 0.000 0.234 309 R C 1.962 178.263 176.300 0.003 0.000 1.134 309 R CA 1.249 57.352 56.100 0.004 0.000 0.952 309 R CB -0.885 29.408 30.300 -0.012 0.000 0.850 309 R HN 0.225 nan 8.270 nan 0.000 0.433 310 L N -0.374 120.827 121.223 -0.037 0.000 2.042 310 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 310 L C 2.355 179.244 176.870 0.031 0.000 1.076 310 L CA 1.345 56.146 54.840 -0.066 0.000 0.749 310 L CB -0.447 41.502 42.059 -0.184 0.000 0.893 310 L HN 0.050 nan 8.230 nan 0.000 0.432 311 V N -0.105 119.832 119.914 0.039 0.000 2.307 311 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 311 V C 2.273 178.436 176.094 0.115 0.000 1.045 311 V CA 1.771 64.120 62.300 0.081 0.000 1.024 311 V CB -0.291 31.560 31.823 0.047 0.000 0.651 311 V HN 0.296 nan 8.190 nan 0.000 0.449 312 I N 0.213 120.839 120.570 0.093 0.000 2.163 312 I HA -0.248 3.921 4.170 -0.000 0.000 0.243 312 I C 2.320 178.519 176.117 0.137 0.000 1.085 312 I CA 1.717 63.090 61.300 0.122 0.000 1.347 312 I CB -0.522 37.540 38.000 0.103 0.000 1.044 312 I HN 0.306 nan 8.210 nan 0.000 0.408 313 D N 0.535 121.002 120.400 0.113 0.000 2.104 313 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 313 D C 1.931 178.315 176.300 0.139 0.000 0.994 313 D CA 1.364 55.428 54.000 0.108 0.000 0.830 313 D CB -0.405 40.447 40.800 0.086 0.000 0.959 313 D HN 0.254 nan 8.370 nan 0.000 0.452 314 F N 1.058 121.027 119.950 0.033 0.000 2.134 314 F HA -0.070 4.456 4.527 -0.000 0.000 0.299 314 F C 2.069 177.892 175.800 0.039 0.000 1.097 314 F CA 1.066 59.087 58.000 0.035 0.000 1.264 314 F CB -0.166 38.850 39.000 0.028 0.000 1.001 314 F HN -0.102 nan 8.300 nan 0.000 0.479 315 L N -0.950 120.303 121.223 0.051 0.000 2.217 315 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 315 L C 2.193 179.145 176.870 0.136 0.000 1.107 315 L CA 1.009 55.833 54.840 -0.026 0.000 0.783 315 L CB -0.741 41.249 42.059 -0.114 0.000 0.919 315 L HN 0.014 nan 8.230 nan 0.000 0.442 316 S N -0.850 114.945 115.700 0.158 0.000 2.561 316 S HA 0.066 4.535 4.470 -0.000 0.000 0.225 316 S C 1.045 175.662 174.600 0.028 0.000 0.977 316 S CA 0.043 58.329 58.200 0.144 0.000 0.926 316 S CB -0.108 63.158 63.200 0.109 0.000 0.769 316 S HN 0.284 nan 8.310 nan 0.000 0.533 317 R N 0.000 120.475 120.500 -0.042 0.000 2.786 317 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 317 R CA 0.000 56.055 56.100 -0.074 0.000 0.921 317 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535