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_B 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 0.000 177.582 177.584 -0.004 0.000 1.274 25 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 26 E N 0.419 120.611 120.200 -0.012 0.000 2.256 26 E HA 0.365 4.714 4.350 -0.001 0.000 0.267 26 E C 0.122 176.675 176.600 -0.078 0.000 0.892 26 E CA -0.577 55.829 56.400 0.010 0.000 0.775 26 E CB 1.884 31.637 29.700 0.088 0.000 1.207 26 E HN 0.729 nan 8.360 nan 0.000 0.420 27 E N 0.969 121.117 120.200 -0.088 0.000 2.208 27 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 27 E C -0.252 175.806 176.600 -0.903 0.000 0.988 27 E CA 0.939 57.075 56.400 -0.439 0.000 0.828 27 E CB 0.216 29.700 29.700 -0.360 0.000 0.763 27 E HN 0.252 nan 8.360 nan 0.000 0.478 28 F N -0.477 119.397 119.950 -0.126 0.000 2.588 28 F HA 0.337 4.863 4.527 -0.001 0.000 0.310 28 F C -2.428 173.314 175.800 -0.097 0.000 1.082 28 F CA -3.122 54.628 58.000 -0.417 0.000 0.929 28 F CB 1.255 39.722 39.000 -0.887 0.000 1.254 28 F HN -0.301 nan 8.300 nan 0.000 0.455 29 P HA 0.141 nan 4.420 nan 0.000 0.267 29 P C -0.744 176.790 177.300 0.390 0.000 1.205 29 P CA -0.105 63.070 63.100 0.125 0.000 0.765 29 P CB 0.630 32.355 31.700 0.041 0.000 0.828 30 V N 6.782 126.891 119.914 0.324 0.000 2.498 30 V HA 0.230 4.349 4.120 -0.001 0.000 0.279 30 V C -1.768 174.468 176.094 0.237 0.000 1.048 30 V CA -1.516 60.970 62.300 0.310 0.000 0.967 30 V CB 0.571 32.480 31.823 0.144 0.000 0.988 30 V HN 0.557 nan 8.190 nan 0.000 0.473 31 P HA 0.084 nan 4.420 nan 0.000 0.269 31 P C -0.217 177.246 177.300 0.272 0.000 1.209 31 P CA -0.272 62.933 63.100 0.174 0.000 0.776 31 P CB 0.282 31.958 31.700 -0.040 0.000 0.876 32 N N 1.333 120.171 118.700 0.231 0.000 2.356 32 N HA 0.192 4.932 4.740 -0.001 0.000 0.252 32 N C 1.326 177.000 175.510 0.274 0.000 1.241 32 N CA 1.787 54.961 53.050 0.206 0.000 0.861 32 N CB -0.193 38.379 38.487 0.143 0.000 1.075 32 N HN 0.699 nan 8.380 nan 0.000 0.461 33 G N 1.294 110.193 108.800 0.165 0.000 2.179 33 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 33 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 33 G C -0.097 174.763 174.900 -0.066 0.000 0.977 33 G CA 0.168 45.297 45.100 0.048 0.000 0.641 33 G HN 0.490 nan 8.290 nan 0.000 0.533 34 F N 0.562 120.519 119.950 0.012 0.000 2.483 34 F HA 0.663 5.189 4.527 -0.000 0.000 0.329 34 F C 0.523 176.291 175.800 -0.053 0.000 1.064 34 F CA -0.635 57.351 58.000 -0.024 0.000 0.986 34 F CB 1.549 40.534 39.000 -0.025 0.000 1.218 34 F HN 0.091 nan 8.300 nan 0.000 0.484 35 E N 1.006 121.247 120.200 0.068 0.000 2.199 35 E HA 0.337 4.686 4.350 -0.001 0.000 0.269 35 E C -1.485 175.027 176.600 -0.147 0.000 0.899 35 E CA -0.609 55.775 56.400 -0.027 0.000 0.772 35 E CB 1.909 31.586 29.700 -0.039 0.000 1.155 35 E HN 0.505 nan 8.360 nan 0.000 0.408 36 S N 2.850 118.448 115.700 -0.170 0.000 2.438 36 S HA 0.733 5.203 4.470 -0.001 0.000 0.293 36 S C -0.818 173.577 174.600 -0.342 0.000 1.141 36 S CA 0.062 58.081 58.200 -0.303 0.000 1.080 36 S CB 0.736 63.884 63.200 -0.087 0.000 0.978 36 S HN 0.641 nan 8.310 nan 0.000 0.479 37 A N 4.092 126.453 122.820 -0.765 0.000 2.533 37 A HA 0.874 5.194 4.320 -0.001 0.000 0.293 37 A C -2.125 174.870 177.584 -0.981 0.000 1.228 37 A CA -0.696 50.955 52.037 -0.644 0.000 0.689 37 A CB 0.868 19.602 19.000 -0.444 0.000 1.303 37 A HN 0.791 nan 8.150 nan 0.000 0.444 38 Y N -0.429 119.758 120.300 -0.188 0.000 2.524 38 Y HA 0.762 5.311 4.550 -0.002 0.000 0.347 38 Y C 0.147 176.223 175.900 0.293 0.000 1.005 38 Y CA -0.776 57.375 58.100 0.085 0.000 1.025 38 Y CB 1.984 40.498 38.460 0.091 0.000 1.275 38 Y HN 0.578 nan 8.280 nan 0.000 0.460 39 R N 1.167 121.969 120.500 0.502 0.000 2.673 39 R HA 0.336 4.675 4.340 -0.001 0.000 0.281 39 R C -1.176 175.266 176.300 0.237 0.000 0.991 39 R CA -1.022 55.278 56.100 0.334 0.000 0.896 39 R CB 2.256 32.733 30.300 0.296 0.000 1.201 39 R HN 0.687 nan 8.270 nan 0.000 0.457 40 E N 1.907 122.201 120.200 0.156 0.000 2.290 40 E HA 0.241 4.590 4.350 -0.001 0.000 0.277 40 E C -0.441 176.227 176.600 0.115 0.000 1.035 40 E CA -0.298 56.175 56.400 0.122 0.000 0.873 40 E CB 1.553 31.303 29.700 0.083 0.000 1.029 40 E HN 0.155 nan 8.360 nan 0.000 0.419 41 V N 3.490 123.495 119.914 0.151 0.000 2.482 41 V HA 0.065 4.185 4.120 -0.001 0.000 0.295 41 V C -0.387 175.858 176.094 0.253 0.000 1.026 41 V CA -0.860 61.549 62.300 0.182 0.000 0.856 41 V CB 1.475 33.444 31.823 0.243 0.000 1.001 41 V HN 0.646 nan 8.190 nan 0.000 0.424 42 D N 4.304 124.796 120.400 0.153 0.000 2.701 42 D HA -0.189 4.450 4.640 -0.001 0.000 0.235 42 D C 1.373 177.781 176.300 0.180 0.000 1.155 42 D CA 1.965 56.049 54.000 0.141 0.000 0.649 42 D CB -1.035 39.816 40.800 0.086 0.000 1.050 42 D HN 1.459 nan 8.370 nan 0.000 0.425 43 G N -2.409 106.467 108.800 0.126 0.000 2.184 43 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 43 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 43 G C 0.332 175.281 174.900 0.082 0.000 0.975 43 G CA 0.297 45.451 45.100 0.091 0.000 0.642 43 G HN 0.653 nan 8.290 nan 0.000 0.536 44 V N 0.854 120.832 119.914 0.106 0.000 2.417 44 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 44 V C 0.557 176.681 176.094 0.050 0.000 1.024 44 V CA -0.853 61.455 62.300 0.013 0.000 0.861 44 V CB 1.822 33.528 31.823 -0.196 0.000 0.985 44 V HN 0.314 nan 8.190 nan 0.000 0.436 45 K N 5.646 126.080 120.400 0.057 0.000 2.273 45 K HA 0.469 4.789 4.320 -0.001 0.000 0.287 45 K C -0.977 175.753 176.600 0.218 0.000 1.089 45 K CA -0.327 56.042 56.287 0.137 0.000 0.909 45 K CB 0.270 32.827 32.500 0.094 0.000 1.123 45 K HN 0.594 nan 8.250 nan 0.000 0.473 46 L N 4.547 125.932 121.223 0.270 0.000 2.295 46 L HA 0.297 4.636 4.340 -0.001 0.000 0.285 46 L C 0.443 177.534 176.870 0.368 0.000 1.035 46 L CA -0.894 54.122 54.840 0.294 0.000 0.806 46 L CB 1.184 43.385 42.059 0.237 0.000 1.214 46 L HN 0.631 nan 8.230 nan 0.000 0.426 47 H N 3.677 122.842 119.070 0.158 0.000 2.487 47 H HA 0.429 4.985 4.556 -0.001 0.000 0.333 47 H C -1.548 173.743 175.328 -0.061 0.000 1.114 47 H CA -0.401 55.490 56.048 -0.261 0.000 1.310 47 H CB 1.497 31.103 29.762 -0.260 0.000 1.462 47 H HN 0.584 nan 8.280 nan 0.000 0.516 48 Y N 0.917 120.631 120.300 -0.977 0.000 2.638 48 Y HA 0.506 5.055 4.550 -0.002 0.000 0.335 48 Y C -2.088 173.257 175.900 -0.924 0.000 1.155 48 Y CA -1.130 56.514 58.100 -0.760 0.000 1.046 48 Y CB 0.647 38.885 38.460 -0.371 0.000 1.303 48 Y HN 0.227 nan 8.280 nan 0.000 0.460 49 V N 2.475 122.034 119.914 -0.591 0.000 2.495 49 V HA 0.577 4.696 4.120 -0.001 0.000 0.298 49 V C -0.670 175.388 176.094 -0.060 0.000 1.031 49 V CA -0.869 61.108 62.300 -0.539 0.000 0.871 49 V CB 1.515 32.702 31.823 -1.060 0.000 0.988 49 V HN 0.795 nan 8.190 nan 0.000 0.432 50 K N 2.745 123.188 120.400 0.073 0.000 2.468 50 K HA 0.816 5.135 4.320 -0.001 0.000 0.252 50 K C -0.523 176.050 176.600 -0.045 0.000 0.932 50 K CA -0.309 56.023 56.287 0.075 0.000 0.794 50 K CB 2.422 34.903 32.500 -0.032 0.000 1.241 50 K HN 0.939 nan 8.250 nan 0.000 0.428 51 G N 0.763 109.381 108.800 -0.303 0.000 2.608 51 G HA2 0.682 4.641 3.960 -0.001 0.000 0.291 51 G HA3 0.682 4.641 3.960 -0.001 0.000 0.291 51 G C -0.455 174.143 174.900 -0.503 0.000 1.425 51 G CA -0.223 44.350 45.100 -0.878 0.000 0.787 51 G HN 1.017 nan 8.290 nan 0.000 0.484 52 G N -1.149 107.396 108.800 -0.425 0.000 2.685 52 G HA2 0.329 4.289 3.960 -0.001 0.000 0.387 52 G HA3 0.329 4.289 3.960 -0.001 0.000 0.387 52 G C -0.729 174.104 174.900 -0.111 0.000 1.324 52 G CA -0.020 44.964 45.100 -0.193 0.000 0.878 52 G HN 0.956 nan 8.290 nan 0.000 0.527 53 Q N -0.910 118.854 119.800 -0.060 0.000 2.416 53 Q HA 0.656 4.995 4.340 -0.001 0.000 0.281 53 Q C 0.265 176.240 176.000 -0.041 0.000 1.067 53 Q CA -0.118 55.657 55.803 -0.047 0.000 0.809 53 Q CB 2.265 30.971 28.738 -0.054 0.000 1.418 53 Q HN 2.624 nan 8.270 nan 0.000 0.411 54 G N 1.087 109.870 108.800 -0.029 0.000 2.396 54 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.254 54 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.254 54 G C -2.929 171.994 174.900 0.038 0.000 1.248 54 G CA -1.256 43.819 45.100 -0.041 0.000 1.033 54 G HN 0.428 nan 8.290 nan 0.000 0.502 55 P HA 0.427 nan 4.420 nan 0.000 0.268 55 P C -0.010 177.448 177.300 0.263 0.000 1.208 55 P CA -0.370 62.838 63.100 0.179 0.000 0.777 55 P CB 0.533 32.375 31.700 0.235 0.000 0.875 56 L N 3.428 124.772 121.223 0.201 0.000 2.349 56 L HA 0.329 4.669 4.340 -0.001 0.000 0.275 56 L C -0.896 176.049 176.870 0.125 0.000 1.115 56 L CA -0.044 54.879 54.840 0.138 0.000 0.820 56 L CB 0.794 42.901 42.059 0.081 0.000 1.135 56 L HN 0.046 nan 8.230 nan 0.000 0.445 57 V N 6.492 126.414 119.914 0.014 0.000 2.444 57 V HA 0.415 4.535 4.120 -0.001 0.000 0.294 57 V C -0.050 175.983 176.094 -0.102 0.000 1.022 57 V CA -0.518 61.736 62.300 -0.078 0.000 0.850 57 V CB 1.441 33.100 31.823 -0.274 0.000 0.992 57 V HN 0.886 nan 8.190 nan 0.000 0.426 58 M N 6.207 125.766 119.600 -0.069 0.000 2.209 58 M HA 0.627 5.106 4.480 -0.001 0.000 0.355 58 M C -1.562 174.627 176.300 -0.185 0.000 1.171 58 M CA -0.389 54.834 55.300 -0.130 0.000 1.069 58 M CB 1.003 33.529 32.600 -0.124 0.000 1.622 58 M HN 0.553 nan 8.290 nan 0.000 0.459 59 L N 6.012 127.051 121.223 -0.307 0.000 2.305 59 L HA 0.619 4.959 4.340 -0.001 0.000 0.284 59 L C -1.123 175.579 176.870 -0.281 0.000 1.013 59 L CA -1.012 53.436 54.840 -0.654 0.000 0.819 59 L CB 1.597 42.852 42.059 -1.339 0.000 1.227 59 L HN 0.418 nan 8.230 nan 0.000 0.417 60 V N 1.824 121.735 119.914 -0.004 0.000 2.378 60 V HA 0.275 4.394 4.120 -0.001 0.000 0.288 60 V C -0.031 176.377 176.094 0.523 0.000 1.016 60 V CA -0.807 61.646 62.300 0.256 0.000 0.840 60 V CB 1.056 32.950 31.823 0.119 0.000 0.994 60 V HN 0.852 nan 8.190 nan 0.000 0.431 61 H N 2.892 122.290 119.070 0.546 0.000 2.490 61 H HA 0.826 5.381 4.556 -0.001 0.000 0.360 61 H C 0.459 175.806 175.328 0.032 0.000 1.522 61 H CA 0.236 56.460 56.048 0.294 0.000 1.447 61 H CB 0.891 30.726 29.762 0.122 0.000 1.631 61 H HN 0.706 nan 8.280 nan 0.000 0.606 62 G N -1.084 107.713 108.800 -0.005 0.000 3.251 62 G HA2 0.329 4.288 3.960 -0.001 0.000 0.248 62 G HA3 0.329 4.288 3.960 -0.001 0.000 0.248 62 G C -1.354 173.552 174.900 0.010 0.000 1.320 62 G CA -1.028 43.965 45.100 -0.180 0.000 0.982 62 G HN 0.654 nan 8.290 nan 0.000 0.575 63 F N 0.732 120.595 119.950 -0.145 0.000 2.518 63 F HA 0.415 4.941 4.527 -0.001 0.000 0.359 63 F C 1.389 177.166 175.800 -0.040 0.000 1.118 63 F CA 1.521 59.491 58.000 -0.050 0.000 1.287 63 F CB 0.970 40.004 39.000 0.058 0.000 1.132 63 F HN 1.208 nan 8.300 nan 0.000 0.587 64 G N 3.301 111.294 108.800 -1.345 0.000 2.179 64 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 64 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 64 G C -0.019 174.356 174.900 -0.875 0.000 0.977 64 G CA 0.461 44.778 45.100 -1.305 0.000 0.641 64 G HN 0.777 nan 8.290 nan 0.000 0.533 65 Q N -1.206 118.234 119.800 -0.601 0.000 2.991 65 Q HA 0.758 5.097 4.340 -0.001 0.000 0.322 65 Q C 0.091 175.777 176.000 -0.523 0.000 0.978 65 Q CA -0.363 55.030 55.803 -0.683 0.000 0.787 65 Q CB 1.822 30.140 28.738 -0.699 0.000 1.492 65 Q HN 0.627 nan 8.270 nan 0.000 0.498 66 T N -3.890 110.253 114.554 -0.686 0.000 2.618 66 T HA 0.238 4.587 4.350 -0.001 0.000 0.293 66 T C 0.496 174.762 174.700 -0.723 0.000 1.093 66 T CA -0.743 60.739 62.100 -1.030 0.000 1.061 66 T CB 0.014 68.510 68.868 -0.619 0.000 1.498 66 T HN 0.937 nan 8.240 nan 0.000 0.494 67 W N -0.011 121.128 121.300 -0.268 0.000 2.341 67 W HA -0.230 4.430 4.660 -0.000 0.000 0.283 67 W C 1.313 177.883 176.519 0.085 0.000 1.215 67 W CA 1.168 58.589 57.345 0.126 0.000 1.211 67 W CB -1.152 28.396 29.460 0.146 0.000 1.131 67 W HN 0.707 nan 8.180 nan 0.000 0.552 68 Y N 3.694 123.104 120.300 -1.483 0.000 2.403 68 Y HA -0.227 4.322 4.550 -0.001 0.000 0.291 68 Y C 2.654 178.230 175.900 -0.540 0.000 1.143 68 Y CA 2.475 59.620 58.100 -1.591 0.000 1.257 68 Y CB -0.645 36.607 38.460 -2.013 0.000 0.984 68 Y HN 0.304 nan 8.280 nan 0.000 0.550 69 E N -1.827 118.098 120.200 -0.458 0.000 2.333 69 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 69 E C 1.121 177.389 176.600 -0.554 0.000 1.007 69 E CA 1.519 57.636 56.400 -0.472 0.000 0.845 69 E CB -0.852 28.512 29.700 -0.560 0.000 0.766 69 E HN 0.642 nan 8.360 nan 0.000 0.507 70 W N 1.438 122.662 121.300 -0.127 0.000 3.278 70 W HA 0.128 4.788 4.660 -0.001 0.000 0.308 70 W C 2.007 178.431 176.519 -0.159 0.000 1.253 70 W CA -0.106 57.186 57.345 -0.089 0.000 1.759 70 W CB 0.033 29.523 29.460 0.049 0.000 1.093 70 W HN 0.264 nan 8.180 nan 0.000 0.648 71 H N 0.054 119.009 119.070 -0.191 0.000 2.489 71 H HA -0.097 4.458 4.556 -0.001 0.000 0.293 71 H C 1.184 176.414 175.328 -0.163 0.000 1.066 71 H CA 1.444 57.367 56.048 -0.208 0.000 1.305 71 H CB -0.307 29.138 29.762 -0.529 0.000 1.386 71 H HN 0.316 nan 8.280 nan 0.000 0.551 72 Q N 0.049 119.429 119.800 -0.700 0.000 2.163 72 Q HA 0.020 4.359 4.340 -0.001 0.000 0.198 72 Q C 2.431 178.337 176.000 -0.158 0.000 0.954 72 Q CA 0.696 56.229 55.803 -0.449 0.000 0.851 72 Q CB 0.198 28.640 28.738 -0.493 0.000 0.928 72 Q HN 0.315 nan 8.270 nan 0.000 0.459 73 L N 0.292 121.476 121.223 -0.064 0.000 2.109 73 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 73 L C 2.016 178.924 176.870 0.064 0.000 1.086 73 L CA 1.485 56.350 54.840 0.042 0.000 0.760 73 L CB -0.220 41.928 42.059 0.150 0.000 0.910 73 L HN 0.161 nan 8.230 nan 0.000 0.437 74 M N -0.164 119.466 119.600 0.051 0.000 2.065 74 M HA -0.159 4.320 4.480 -0.001 0.000 0.259 74 M C -0.249 176.198 176.300 0.244 0.000 1.069 74 M CA 2.344 57.691 55.300 0.080 0.000 1.110 74 M CB -1.533 30.960 32.600 -0.178 0.000 1.328 74 M HN 0.159 nan 8.290 nan 0.000 0.405 75 P HA -0.156 nan 4.420 nan 0.000 0.216 75 P C 0.780 178.208 177.300 0.213 0.000 1.150 75 P CA 1.311 64.586 63.100 0.292 0.000 0.837 75 P CB -0.146 31.655 31.700 0.168 0.000 0.786 76 E N -0.910 119.374 120.200 0.141 0.000 2.046 76 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 76 E C 1.886 178.574 176.600 0.148 0.000 0.982 76 E CA 0.657 57.126 56.400 0.115 0.000 0.800 76 E CB -0.763 28.983 29.700 0.077 0.000 0.756 76 E HN 0.098 nan 8.360 nan 0.000 0.449 77 L N 1.115 122.439 121.223 0.169 0.000 2.131 77 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 77 L C 2.154 179.195 176.870 0.286 0.000 1.092 77 L CA 1.502 56.475 54.840 0.222 0.000 0.759 77 L CB -0.516 41.623 42.059 0.132 0.000 0.903 77 L HN 0.031 nan 8.230 nan 0.000 0.435 78 A N -1.406 121.561 122.820 0.246 0.000 2.216 78 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 78 A C 2.164 179.802 177.584 0.091 0.000 1.160 78 A CA 1.050 53.193 52.037 0.177 0.000 0.725 78 A CB -0.525 18.575 19.000 0.167 0.000 0.784 78 A HN 0.467 nan 8.150 nan 0.000 0.472 79 K N -0.811 119.649 120.400 0.100 0.000 2.296 79 K HA 0.008 4.327 4.320 -0.001 0.000 0.200 79 K C 1.663 178.249 176.600 -0.024 0.000 1.048 79 K CA 0.988 57.297 56.287 0.037 0.000 0.966 79 K CB 0.046 32.573 32.500 0.046 0.000 0.754 79 K HN 0.429 nan 8.250 nan 0.000 0.466 80 R N -1.367 119.114 120.500 -0.032 0.000 2.453 80 R HA 0.217 4.557 4.340 -0.001 0.000 0.233 80 R C -0.290 175.653 176.300 -0.594 0.000 0.895 80 R CA -0.036 55.873 56.100 -0.318 0.000 1.028 80 R CB 0.735 30.796 30.300 -0.398 0.000 1.255 80 R HN -0.057 nan 8.270 nan 0.000 0.571 81 F N -0.485 119.464 119.950 -0.002 0.000 2.620 81 F HA 0.354 4.880 4.527 -0.001 0.000 0.320 81 F C 0.197 175.983 175.800 -0.025 0.000 1.069 81 F CA -1.110 56.885 58.000 -0.007 0.000 0.953 81 F CB 1.666 40.668 39.000 0.003 0.000 1.322 81 F HN -0.363 nan 8.300 nan 0.000 0.479 82 T N 2.233 116.890 114.554 0.172 0.000 2.794 82 T HA 0.492 4.841 4.350 -0.001 0.000 0.296 82 T C -0.502 174.232 174.700 0.057 0.000 0.949 82 T CA -0.304 61.829 62.100 0.054 0.000 1.101 82 T CB 0.597 69.472 68.868 0.012 0.000 0.905 82 T HN 0.278 nan 8.240 nan 0.000 0.516 83 V N 5.374 125.303 119.914 0.025 0.000 2.448 83 V HA 0.560 4.679 4.120 -0.001 0.000 0.295 83 V C -0.178 175.911 176.094 -0.007 0.000 1.025 83 V CA -0.876 61.449 62.300 0.042 0.000 0.859 83 V CB 1.746 33.674 31.823 0.176 0.000 0.988 83 V HN 0.810 nan 8.190 nan 0.000 0.431 84 I N 3.775 124.283 120.570 -0.104 0.000 2.498 84 I HA 0.825 4.995 4.170 -0.001 0.000 0.290 84 I C -0.234 175.824 176.117 -0.099 0.000 1.032 84 I CA -0.650 60.553 61.300 -0.162 0.000 1.073 84 I CB 1.722 39.473 38.000 -0.414 0.000 1.251 84 I HN 0.712 nan 8.210 nan 0.000 0.426 85 A N 9.385 132.200 122.820 -0.009 0.000 2.483 85 A HA 0.700 5.019 4.320 -0.001 0.000 0.308 85 A C -2.836 174.849 177.584 0.169 0.000 1.291 85 A CA -1.425 50.678 52.037 0.110 0.000 0.774 85 A CB 0.490 19.670 19.000 0.300 0.000 1.134 85 A HN 0.432 nan 8.150 nan 0.000 0.471 86 P HA 0.314 nan 4.420 nan 0.000 0.279 86 P C -1.066 176.469 177.300 0.391 0.000 1.252 86 P CA -0.242 62.984 63.100 0.210 0.000 0.811 86 P CB 1.217 33.012 31.700 0.157 0.000 1.035 87 D N 1.264 121.903 120.400 0.398 0.000 2.264 87 D HA 0.262 4.901 4.640 -0.001 0.000 0.250 87 D C 0.559 177.138 176.300 0.466 0.000 1.113 87 D CA -0.229 54.109 54.000 0.563 0.000 0.871 87 D CB 0.676 41.794 40.800 0.529 0.000 1.167 87 D HN 0.249 nan 8.370 nan 0.000 0.447 88 L N 3.462 124.988 121.223 0.505 0.000 2.506 88 L HA 0.064 4.403 4.340 -0.001 0.000 0.281 88 L C -1.893 175.171 176.870 0.323 0.000 1.228 88 L CA -1.248 53.737 54.840 0.243 0.000 0.850 88 L CB -0.107 41.954 42.059 0.004 0.000 1.110 88 L HN 0.109 nan 8.230 nan 0.000 0.496 89 P HA -0.052 nan 4.420 nan 0.000 0.260 89 P C 0.742 178.218 177.300 0.293 0.000 1.172 89 P CA 1.259 64.451 63.100 0.153 0.000 0.760 89 P CB 0.572 32.233 31.700 -0.066 0.000 0.773 90 G N 2.125 111.085 108.800 0.267 0.000 2.284 90 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.247 90 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.247 90 G C -0.011 175.117 174.900 0.379 0.000 1.012 90 G CA -0.166 45.155 45.100 0.369 0.000 0.618 90 G HN 0.462 nan 8.290 nan 0.000 0.521 91 L N 0.084 121.529 121.223 0.370 0.000 2.358 91 L HA 0.644 4.983 4.340 -0.001 0.000 0.268 91 L C 1.862 178.923 176.870 0.318 0.000 1.032 91 L CA -0.266 54.764 54.840 0.318 0.000 0.805 91 L CB 0.949 43.233 42.059 0.375 0.000 1.253 91 L HN 0.943 nan 8.230 nan 0.000 0.452 92 G N 0.995 109.951 108.800 0.260 0.000 2.651 92 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.315 92 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.315 92 G C 0.383 175.456 174.900 0.289 0.000 1.258 92 G CA 0.652 45.936 45.100 0.308 0.000 1.002 92 G HN 0.716 nan 8.290 nan 0.000 0.551 93 Q N 0.292 120.274 119.800 0.303 0.000 2.189 93 Q HA 0.461 4.800 4.340 -0.001 0.000 0.221 93 Q C 0.235 176.447 176.000 0.353 0.000 0.848 93 Q CA 0.048 55.985 55.803 0.223 0.000 1.007 93 Q CB 0.833 29.516 28.738 -0.092 0.000 1.116 93 Q HN 0.303 nan 8.270 nan 0.000 0.481 94 S N 1.128 117.045 115.700 0.361 0.000 2.525 94 S HA 0.132 4.601 4.470 -0.001 0.000 0.278 94 S C -0.235 174.499 174.600 0.223 0.000 1.234 94 S CA -0.567 57.822 58.200 0.315 0.000 1.058 94 S CB 1.267 64.645 63.200 0.296 0.000 0.983 94 S HN 0.278 nan 8.310 nan 0.000 0.495 95 E N 2.602 122.879 120.200 0.128 0.000 2.398 95 E HA 0.110 4.460 4.350 -0.001 0.000 0.263 95 E C -2.312 174.282 176.600 -0.009 0.000 1.046 95 E CA -1.739 54.668 56.400 0.012 0.000 0.908 95 E CB 0.356 30.043 29.700 -0.022 0.000 0.963 95 E HN 0.199 nan 8.360 nan 0.000 0.431 96 P HA 0.030 nan 4.420 nan 0.000 0.269 96 P C -2.474 174.710 177.300 -0.193 0.000 1.217 96 P CA -0.781 62.305 63.100 -0.024 0.000 0.783 96 P CB -0.029 31.703 31.700 0.052 0.000 0.898 97 P HA 0.103 nan 4.420 nan 0.000 0.272 97 P C 0.004 177.196 177.300 -0.181 0.000 1.223 97 P CA 0.172 63.021 63.100 -0.417 0.000 0.784 97 P CB 0.942 32.358 31.700 -0.474 0.000 0.923 98 K N 0.081 120.488 120.400 0.011 0.000 2.354 98 K HA 0.037 4.357 4.320 -0.001 0.000 0.194 98 K C 1.640 178.282 176.600 0.070 0.000 1.038 98 K CA 0.784 57.100 56.287 0.049 0.000 1.052 98 K CB 0.110 32.658 32.500 0.081 0.000 0.861 98 K HN 0.594 nan 8.250 nan 0.000 0.535 99 T N -2.106 112.517 114.554 0.115 0.000 2.898 99 T HA 0.264 4.613 4.350 -0.001 0.000 0.241 99 T C 1.032 175.749 174.700 0.029 0.000 1.024 99 T CA 0.484 62.625 62.100 0.068 0.000 1.174 99 T CB 0.309 69.212 68.868 0.057 0.000 0.873 99 T HN 0.162 nan 8.240 nan 0.000 0.422 100 G N -0.979 107.816 108.800 -0.009 0.000 2.349 100 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 100 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 100 G C -1.260 173.557 174.900 -0.139 0.000 1.380 100 G CA -0.741 44.340 45.100 -0.032 0.000 0.811 100 G HN 0.164 nan 8.290 nan 0.000 0.519 101 Y N 0.944 121.237 120.300 -0.012 0.000 2.507 101 Y HA 0.353 4.902 4.550 -0.001 0.000 0.254 101 Y C 1.967 177.901 175.900 0.056 0.000 1.171 101 Y CA 0.158 58.199 58.100 -0.099 0.000 1.238 101 Y CB 0.629 38.886 38.460 -0.339 0.000 1.148 101 Y HN 0.570 nan 8.280 nan 0.000 0.525 102 S N -0.515 115.299 115.700 0.190 0.000 2.579 102 S HA 0.173 4.642 4.470 -0.001 0.000 0.275 102 S C 1.747 176.466 174.600 0.200 0.000 1.345 102 S CA -0.073 58.229 58.200 0.171 0.000 1.031 102 S CB 1.385 64.652 63.200 0.111 0.000 0.892 102 S HN 0.448 nan 8.310 nan 0.000 0.529 103 G N 0.642 109.558 108.800 0.193 0.000 2.469 103 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 103 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 103 G C 1.201 176.202 174.900 0.169 0.000 1.150 103 G CA 1.031 46.260 45.100 0.216 0.000 0.763 103 G HN 0.883 nan 8.290 nan 0.000 0.561 104 E N -0.165 120.107 120.200 0.120 0.000 2.150 104 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 104 E C 2.616 179.249 176.600 0.056 0.000 0.985 104 E CA 0.817 57.261 56.400 0.074 0.000 0.814 104 E CB -0.011 29.719 29.700 0.049 0.000 0.752 104 E HN 0.599 nan 8.360 nan 0.000 0.466 105 Q N -0.402 119.441 119.800 0.072 0.000 2.049 105 Q HA -0.101 4.238 4.340 -0.001 0.000 0.198 105 Q C 2.282 178.334 176.000 0.085 0.000 0.971 105 Q CA 1.395 57.223 55.803 0.042 0.000 0.833 105 Q CB 0.188 28.963 28.738 0.061 0.000 0.896 105 Q HN 0.183 nan 8.270 nan 0.000 0.434 106 V N 1.117 121.155 119.914 0.207 0.000 2.427 106 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 106 V C 2.267 178.533 176.094 0.286 0.000 1.051 106 V CA 1.648 64.155 62.300 0.346 0.000 1.048 106 V CB -0.979 31.074 31.823 0.383 0.000 0.666 106 V HN 0.379 nan 8.190 nan 0.000 0.456 107 A N 0.006 122.941 122.820 0.192 0.000 1.978 107 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 107 A C 2.404 180.070 177.584 0.138 0.000 1.170 107 A CA 2.060 54.195 52.037 0.164 0.000 0.636 107 A CB -0.674 18.397 19.000 0.119 0.000 0.810 107 A HN 0.353 nan 8.150 nan 0.000 0.448 108 V N -1.285 118.651 119.914 0.036 0.000 2.287 108 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 108 V C 2.371 178.458 176.094 -0.012 0.000 1.053 108 V CA 2.225 64.501 62.300 -0.039 0.000 1.027 108 V CB -1.156 30.534 31.823 -0.223 0.000 0.646 108 V HN 0.672 nan 8.190 nan 0.000 0.447 109 Y N -0.004 120.357 120.300 0.101 0.000 2.128 109 Y HA -0.183 4.366 4.550 -0.001 0.000 0.284 109 Y C 2.312 178.266 175.900 0.090 0.000 1.154 109 Y CA 1.481 59.633 58.100 0.087 0.000 1.149 109 Y CB -0.709 37.802 38.460 0.086 0.000 0.976 109 Y HN 0.139 nan 8.280 nan 0.000 0.505 110 L N -1.257 120.130 121.223 0.272 0.000 2.056 110 L HA -0.238 4.102 4.340 -0.001 0.000 0.207 110 L C 2.574 179.534 176.870 0.150 0.000 1.078 110 L CA 1.674 56.626 54.840 0.187 0.000 0.749 110 L CB -0.795 41.379 42.059 0.190 0.000 0.901 110 L HN 0.419 nan 8.230 nan 0.000 0.433 111 H N 1.249 120.380 119.070 0.102 0.000 2.321 111 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 111 H C 2.106 177.465 175.328 0.051 0.000 1.087 111 H CA 1.706 57.823 56.048 0.115 0.000 1.319 111 H CB 0.298 30.131 29.762 0.118 0.000 1.379 111 H HN 0.260 nan 8.280 nan 0.000 0.501 112 K N 0.158 120.534 120.400 -0.041 0.000 2.148 112 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 112 K C 2.321 178.853 176.600 -0.114 0.000 1.050 112 K CA 0.851 57.066 56.287 -0.120 0.000 0.942 112 K CB -0.070 32.418 32.500 -0.021 0.000 0.724 112 K HN 0.145 nan 8.250 nan 0.000 0.446 113 L N 1.295 122.494 121.223 -0.040 0.000 2.017 113 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 113 L C 2.242 179.061 176.870 -0.085 0.000 1.073 113 L CA 1.877 56.698 54.840 -0.031 0.000 0.745 113 L CB -0.717 41.358 42.059 0.027 0.000 0.894 113 L HN 0.110 nan 8.230 nan 0.000 0.432 114 A N -0.656 122.024 122.820 -0.233 0.000 1.908 114 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 114 A C 2.278 179.644 177.584 -0.364 0.000 1.181 114 A CA 1.559 53.303 52.037 -0.488 0.000 0.627 114 A CB -0.552 17.717 19.000 -1.218 0.000 0.818 114 A HN 0.424 nan 8.150 nan 0.000 0.445 115 R N -0.096 120.219 120.500 -0.308 0.000 2.148 115 R HA -0.081 4.258 4.340 -0.001 0.000 0.227 115 R C 2.099 178.291 176.300 -0.180 0.000 1.103 115 R CA 1.258 57.243 56.100 -0.192 0.000 0.983 115 R CB -0.749 29.408 30.300 -0.238 0.000 0.874 115 R HN 0.758 nan 8.270 nan 0.000 0.451 116 Q N -1.042 118.606 119.800 -0.254 0.000 2.170 116 Q HA -0.093 4.246 4.340 -0.001 0.000 0.203 116 Q C 1.126 176.810 176.000 -0.527 0.000 0.976 116 Q CA 1.308 56.861 55.803 -0.416 0.000 0.858 116 Q CB 0.006 28.393 28.738 -0.585 0.000 0.907 116 Q HN 0.287 nan 8.270 nan 0.000 0.433 117 F N -1.631 118.215 119.950 -0.174 0.000 2.717 117 F HA 0.153 4.679 4.527 -0.001 0.000 0.295 117 F C 1.160 176.899 175.800 -0.100 0.000 1.117 117 F CA 0.047 57.957 58.000 -0.150 0.000 1.361 117 F CB 0.879 39.752 39.000 -0.212 0.000 1.112 117 F HN -0.262 nan 8.300 nan 0.000 0.594 118 S N 1.184 116.913 115.700 0.048 0.000 2.204 118 S HA 0.264 4.733 4.470 -0.001 0.000 0.178 118 S C -1.866 172.775 174.600 0.068 0.000 1.493 118 S CA -1.237 57.010 58.200 0.079 0.000 1.266 118 S CB 0.118 63.408 63.200 0.150 0.000 1.232 118 S HN -0.143 nan 8.310 nan 0.000 0.406 119 P HA 0.063 nan 4.420 nan 0.000 0.221 119 P C 0.142 177.459 177.300 0.029 0.000 1.150 119 P CA 1.019 64.122 63.100 0.004 0.000 0.800 119 P CB 0.161 31.843 31.700 -0.029 0.000 0.787 120 D N -1.210 119.212 120.400 0.036 0.000 2.433 120 D HA 0.130 4.770 4.640 -0.001 0.000 0.211 120 D C 0.797 177.123 176.300 0.043 0.000 1.114 120 D CA 0.255 54.274 54.000 0.032 0.000 0.837 120 D CB 0.709 41.521 40.800 0.020 0.000 0.984 120 D HN 0.234 nan 8.370 nan 0.000 0.505 121 R N 0.468 121.009 120.500 0.068 0.000 2.837 121 R HA 0.495 4.834 4.340 -0.001 0.000 0.271 121 R C -2.790 173.570 176.300 0.100 0.000 0.993 121 R CA -1.802 54.340 56.100 0.070 0.000 0.931 121 R CB 1.632 31.977 30.300 0.074 0.000 1.206 121 R HN -0.189 nan 8.270 nan 0.000 0.474 122 P HA 0.077 nan 4.420 nan 0.000 0.272 122 P C -1.046 176.283 177.300 0.047 0.000 1.223 122 P CA -0.086 62.997 63.100 -0.028 0.000 0.784 122 P CB 0.324 31.972 31.700 -0.086 0.000 0.923 123 F N -1.104 118.863 119.950 0.029 0.000 2.575 123 F HA 0.663 5.189 4.527 -0.002 0.000 0.330 123 F C -0.270 175.531 175.800 0.001 0.000 1.056 123 F CA -1.294 56.718 58.000 0.021 0.000 0.964 123 F CB 0.769 39.781 39.000 0.019 0.000 1.258 123 F HN 0.036 nan 8.300 nan 0.000 0.484 124 D N 1.441 121.946 120.400 0.175 0.000 2.283 124 D HA 0.469 5.108 4.640 -0.001 0.000 0.248 124 D C -1.165 175.233 176.300 0.164 0.000 1.072 124 D CA -0.038 53.991 54.000 0.047 0.000 0.929 124 D CB 2.119 42.871 40.800 -0.080 0.000 1.182 124 D HN 0.590 nan 8.370 nan 0.000 0.433 125 L N 1.338 122.612 121.223 0.085 0.000 2.385 125 L HA 0.459 4.798 4.340 -0.001 0.000 0.273 125 L C -1.517 175.386 176.870 0.055 0.000 0.990 125 L CA -0.607 54.307 54.840 0.124 0.000 0.821 125 L CB 1.980 44.153 42.059 0.189 0.000 1.279 125 L HN 0.114 nan 8.230 nan 0.000 0.412 126 V N 4.402 124.312 119.914 -0.007 0.000 2.531 126 V HA 0.949 5.068 4.120 -0.001 0.000 0.301 126 V C -0.179 175.936 176.094 0.036 0.000 1.034 126 V CA -0.188 62.095 62.300 -0.029 0.000 0.865 126 V CB 1.244 32.915 31.823 -0.253 0.000 0.995 126 V HN 0.980 nan 8.190 nan 0.000 0.424 127 A N 3.266 126.247 122.820 0.269 0.000 2.475 127 A HA 0.827 5.146 4.320 -0.001 0.000 0.301 127 A C -1.178 176.618 177.584 0.353 0.000 1.059 127 A CA -0.568 51.651 52.037 0.304 0.000 0.710 127 A CB 1.648 20.782 19.000 0.223 0.000 1.288 127 A HN 0.992 nan 8.150 nan 0.000 0.408 128 H N 0.954 120.159 119.070 0.226 0.000 2.637 128 H HA 0.475 5.030 4.556 -0.001 0.000 0.363 128 H C 0.143 175.414 175.328 -0.096 0.000 1.131 128 H CA 0.403 56.491 56.048 0.066 0.000 1.183 128 H CB 1.452 31.248 29.762 0.057 0.000 1.637 128 H HN 1.049 nan 8.280 nan 0.000 0.531 129 D N 1.632 121.847 120.400 -0.308 0.000 3.528 129 D HA -0.339 4.300 4.640 -0.001 0.000 0.163 129 D C 1.513 177.452 176.300 -0.601 0.000 1.069 129 D CA 2.824 56.558 54.000 -0.444 0.000 1.082 129 D CB -0.840 39.613 40.800 -0.577 0.000 0.538 129 D HN 0.660 nan 8.370 nan 0.000 0.579 130 I N -1.746 118.331 120.570 -0.822 0.000 3.241 130 I HA 0.198 4.368 4.170 -0.001 0.000 0.280 130 I C 1.894 177.649 176.117 -0.604 0.000 1.320 130 I CA 1.209 61.790 61.300 -1.199 0.000 1.413 130 I CB -0.880 36.380 38.000 -1.234 0.000 1.060 130 I HN 0.314 nan 8.210 nan 0.000 0.500 131 G N 2.031 110.591 108.800 -0.400 0.000 2.432 131 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.219 131 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.219 131 G C 1.577 176.397 174.900 -0.132 0.000 1.135 131 G CA 0.856 45.839 45.100 -0.195 0.000 0.767 131 G HN 0.505 nan 8.290 nan 0.000 0.550 132 I N -0.505 119.905 120.570 -0.265 0.000 2.202 132 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 132 I C 2.561 178.687 176.117 0.015 0.000 1.091 132 I CA 0.807 61.868 61.300 -0.398 0.000 1.368 132 I CB -0.277 37.393 38.000 -0.550 0.000 1.058 132 I HN 0.186 nan 8.210 nan 0.000 0.410 133 W N 1.193 122.394 121.300 -0.165 0.000 2.342 133 W HA -0.170 4.490 4.660 -0.001 0.000 0.297 133 W C 2.117 178.654 176.519 0.030 0.000 1.213 133 W CA 0.685 57.987 57.345 -0.071 0.000 1.251 133 W CB -1.477 27.912 29.460 -0.119 0.000 1.136 133 W HN 0.209 nan 8.180 nan 0.000 0.526 134 N N -0.782 118.056 118.700 0.230 0.000 2.336 134 N HA -0.020 4.720 4.740 -0.001 0.000 0.189 134 N C 1.312 176.943 175.510 0.202 0.000 1.113 134 N CA 1.471 54.646 53.050 0.208 0.000 0.858 134 N CB 0.095 38.658 38.487 0.127 0.000 0.970 134 N HN 0.303 nan 8.380 nan 0.000 0.471 135 T N -4.159 110.530 114.554 0.225 0.000 2.980 135 T HA -0.002 4.348 4.350 -0.001 0.000 0.252 135 T C 1.738 176.616 174.700 0.297 0.000 0.962 135 T CA -0.284 61.972 62.100 0.260 0.000 0.932 135 T CB -0.440 68.611 68.868 0.305 0.000 1.188 135 T HN 0.057 nan 8.240 nan 0.000 0.500 136 Y N 4.162 124.612 120.300 0.250 0.000 2.114 136 Y HA -0.002 4.547 4.550 -0.001 0.000 0.282 136 Y C -1.147 174.845 175.900 0.153 0.000 1.165 136 Y CA 1.475 59.727 58.100 0.253 0.000 1.148 136 Y CB -1.392 37.193 38.460 0.208 0.000 0.972 136 Y HN 0.197 nan 8.280 nan 0.000 0.504 137 P HA -0.228 nan 4.420 nan 0.000 0.215 137 P C 1.710 178.884 177.300 -0.211 0.000 1.153 137 P CA 2.729 65.683 63.100 -0.242 0.000 0.853 137 P CB -0.420 31.267 31.700 -0.022 0.000 0.788 138 M N -2.602 116.939 119.600 -0.099 0.000 2.319 138 M HA -0.025 4.455 4.480 -0.001 0.000 0.265 138 M C 1.577 177.777 176.300 -0.166 0.000 1.068 138 M CA 1.840 57.052 55.300 -0.148 0.000 1.118 138 M CB -1.623 30.953 32.600 -0.039 0.000 1.395 138 M HN -0.310 nan 8.290 nan 0.000 0.435 139 V N -0.231 119.623 119.914 -0.099 0.000 2.323 139 V HA -0.152 3.967 4.120 -0.001 0.000 0.244 139 V C 2.479 178.476 176.094 -0.162 0.000 1.041 139 V CA 1.668 63.910 62.300 -0.096 0.000 1.025 139 V CB -0.571 31.242 31.823 -0.016 0.000 0.656 139 V HN 0.513 nan 8.190 nan 0.000 0.451 140 V N -0.433 119.317 119.914 -0.274 0.000 2.667 140 V HA -0.149 3.970 4.120 -0.001 0.000 0.252 140 V C 2.237 178.228 176.094 -0.171 0.000 1.065 140 V CA 1.887 64.045 62.300 -0.236 0.000 1.083 140 V CB -0.342 31.243 31.823 -0.396 0.000 0.692 140 V HN 0.534 nan 8.190 nan 0.000 0.468 141 K N 0.049 120.333 120.400 -0.194 0.000 2.356 141 K HA 0.169 4.489 4.320 -0.001 0.000 0.195 141 K C 0.335 176.844 176.600 -0.152 0.000 1.037 141 K CA 0.369 56.563 56.287 -0.154 0.000 1.014 141 K CB 0.173 32.579 32.500 -0.157 0.000 0.815 141 K HN 0.451 nan 8.250 nan 0.000 0.507 142 N N 1.345 119.937 118.700 -0.180 0.000 2.642 142 N HA 0.075 4.814 4.740 -0.001 0.000 0.308 142 N C 0.133 175.578 175.510 -0.108 0.000 1.914 142 N CA 0.020 52.979 53.050 -0.151 0.000 0.893 142 N CB 1.176 39.495 38.487 -0.280 0.000 1.322 142 N HN 0.145 nan 8.380 nan 0.000 0.490 143 Q N 0.479 120.223 119.800 -0.094 0.000 2.181 143 Q HA -0.055 4.284 4.340 -0.001 0.000 0.205 143 Q C 1.887 177.834 176.000 -0.088 0.000 0.980 143 Q CA 1.404 57.153 55.803 -0.089 0.000 0.862 143 Q CB 0.032 28.733 28.738 -0.063 0.000 0.905 143 Q HN 0.432 nan 8.270 nan 0.000 0.429 144 A N 1.231 124.014 122.820 -0.062 0.000 2.121 144 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 144 A C 1.185 178.729 177.584 -0.067 0.000 1.154 144 A CA 1.359 53.366 52.037 -0.050 0.000 0.679 144 A CB -0.062 18.924 19.000 -0.023 0.000 0.795 144 A HN 0.182 nan 8.150 nan 0.000 0.458 145 D N -0.575 119.774 120.400 -0.085 0.000 2.348 145 D HA 0.101 4.740 4.640 -0.001 0.000 0.211 145 D C 0.134 176.154 176.300 -0.467 0.000 0.998 145 D CA 0.413 54.332 54.000 -0.136 0.000 0.873 145 D CB 0.229 41.071 40.800 0.069 0.000 0.925 145 D HN 0.269 nan 8.370 nan 0.000 0.524 146 I N 1.146 121.489 120.570 -0.378 0.000 2.354 146 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 146 I C 1.171 177.140 176.117 -0.247 0.000 1.007 146 I CA -0.590 60.441 61.300 -0.448 0.000 1.167 146 I CB 1.142 38.955 38.000 -0.311 0.000 1.320 146 I HN -0.212 nan 8.210 nan 0.000 0.458 147 A N 8.166 130.855 122.820 -0.219 0.000 1.832 147 A HA 0.089 4.408 4.320 -0.001 0.000 0.214 147 A C 1.005 178.534 177.584 -0.093 0.000 1.204 147 A CA 1.040 53.008 52.037 -0.115 0.000 0.606 147 A CB 0.230 19.190 19.000 -0.067 0.000 0.849 147 A HN 0.705 nan 8.150 nan 0.000 0.445 148 R N -2.311 118.141 120.500 -0.080 0.000 2.740 148 R HA 0.673 5.012 4.340 -0.001 0.000 0.273 148 R C -1.975 174.349 176.300 0.039 0.000 0.998 148 R CA -0.735 55.356 56.100 -0.015 0.000 0.900 148 R CB 1.740 31.986 30.300 -0.091 0.000 1.223 148 R HN 0.270 nan 8.270 nan 0.000 0.466 149 L N 1.329 122.627 121.223 0.125 0.000 2.381 149 L HA 0.569 4.908 4.340 -0.001 0.000 0.274 149 L C -1.542 175.331 176.870 0.005 0.000 0.988 149 L CA -0.617 54.215 54.840 -0.012 0.000 0.824 149 L CB 2.327 44.278 42.059 -0.180 0.000 1.263 149 L HN 0.423 nan 8.230 nan 0.000 0.410 150 V N 5.530 125.441 119.914 -0.005 0.000 2.483 150 V HA 0.484 4.603 4.120 -0.001 0.000 0.297 150 V C -1.184 175.028 176.094 0.197 0.000 1.027 150 V CA -0.585 61.719 62.300 0.007 0.000 0.855 150 V CB 1.392 33.232 31.823 0.030 0.000 0.995 150 V HN 0.508 nan 8.190 nan 0.000 0.424 151 Y N 5.604 125.912 120.300 0.014 0.000 2.364 151 Y HA 0.769 5.318 4.550 -0.001 0.000 0.340 151 Y C 0.101 176.036 175.900 0.059 0.000 0.975 151 Y CA -1.714 56.420 58.100 0.057 0.000 1.089 151 Y CB 2.163 40.652 38.460 0.048 0.000 1.192 151 Y HN 0.735 nan 8.280 nan 0.000 0.454 152 M N 1.665 121.397 119.600 0.219 0.000 2.386 152 M HA 0.572 5.051 4.480 -0.001 0.000 0.293 152 M C -0.676 175.719 176.300 0.159 0.000 1.120 152 M CA -0.747 54.635 55.300 0.136 0.000 0.909 152 M CB 2.555 35.189 32.600 0.055 0.000 1.661 152 M HN 0.499 nan 8.290 nan 0.000 0.452 153 E N 0.869 121.144 120.200 0.124 0.000 2.246 153 E HA -0.113 4.236 4.350 -0.001 0.000 0.211 153 E C -1.165 175.538 176.600 0.173 0.000 1.278 153 E CA 1.384 57.868 56.400 0.139 0.000 0.694 153 E CB -1.387 28.323 29.700 0.016 0.000 1.166 153 E HN 1.093 nan 8.360 nan 0.000 0.370 154 A N 0.020 122.927 122.820 0.145 0.000 2.601 154 A HA 0.532 4.851 4.320 -0.001 0.000 0.303 154 A C -2.959 174.755 177.584 0.217 0.000 1.004 154 A CA -1.123 51.000 52.037 0.142 0.000 0.742 154 A CB 1.168 20.183 19.000 0.026 0.000 1.250 154 A HN -0.032 nan 8.150 nan 0.000 0.406 155 P HA 0.465 nan 4.420 nan 0.000 0.275 155 P C -0.250 177.180 177.300 0.218 0.000 1.227 155 P CA -0.036 63.274 63.100 0.350 0.000 0.781 155 P CB 0.332 32.219 31.700 0.312 0.000 0.906 156 I N 4.268 124.844 120.570 0.010 0.000 2.618 156 I HA 0.030 4.199 4.170 -0.001 0.000 0.284 156 I C -1.832 174.143 176.117 -0.237 0.000 1.146 156 I CA -1.735 59.430 61.300 -0.225 0.000 1.425 156 I CB -0.057 37.531 38.000 -0.686 0.000 1.383 156 I HN 0.142 nan 8.210 nan 0.000 0.562 157 P HA 0.027 nan 4.420 nan 0.000 0.264 157 P C -1.353 175.810 177.300 -0.228 0.000 1.229 157 P CA 0.268 63.089 63.100 -0.466 0.000 0.780 157 P CB 0.219 31.533 31.700 -0.644 0.000 0.808 158 D N 1.857 122.157 120.400 -0.167 0.000 2.838 158 D HA 0.336 4.976 4.640 -0.001 0.000 0.334 158 D C 0.697 176.896 176.300 -0.168 0.000 1.315 158 D CA -0.830 53.127 54.000 -0.071 0.000 0.917 158 D CB -0.095 40.756 40.800 0.086 0.000 1.435 158 D HN 0.032 nan 8.370 nan 0.000 0.517 159 A N -0.507 122.284 122.820 -0.050 0.000 2.131 159 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 159 A C 1.918 179.482 177.584 -0.032 0.000 1.158 159 A CA 1.308 53.336 52.037 -0.016 0.000 0.665 159 A CB -0.778 18.323 19.000 0.169 0.000 0.795 159 A HN 0.474 nan 8.150 nan 0.000 0.460 160 R N -0.023 120.500 120.500 0.039 0.000 2.127 160 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 160 R C 2.029 178.444 176.300 0.191 0.000 1.134 160 R CA 1.587 57.781 56.100 0.158 0.000 0.975 160 R CB -0.742 29.755 30.300 0.329 0.000 0.865 160 R HN 0.863 nan 8.270 nan 0.000 0.447 161 I N -2.387 118.232 120.570 0.082 0.000 2.567 161 I HA -0.195 3.974 4.170 -0.001 0.000 0.257 161 I C 0.851 177.116 176.117 0.247 0.000 1.184 161 I CA 1.337 62.776 61.300 0.232 0.000 1.451 161 I CB -0.305 37.692 38.000 -0.004 0.000 1.089 161 I HN -0.008 nan 8.210 nan 0.000 0.441 162 Y N 1.515 121.960 120.300 0.242 0.000 2.578 162 Y HA 0.186 4.735 4.550 -0.001 0.000 0.297 162 Y C 2.342 178.322 175.900 0.132 0.000 1.176 162 Y CA 0.099 58.301 58.100 0.170 0.000 1.315 162 Y CB -0.659 37.867 38.460 0.110 0.000 1.031 162 Y HN 0.166 nan 8.280 nan 0.000 0.524 163 R N -1.210 119.413 120.500 0.205 0.000 2.237 163 R HA 0.105 4.444 4.340 -0.001 0.000 0.195 163 R C -0.175 176.111 176.300 -0.024 0.000 0.956 163 R CA -0.142 55.985 56.100 0.045 0.000 1.029 163 R CB 0.015 30.274 30.300 -0.068 0.000 0.972 163 R HN 0.107 nan 8.270 nan 0.000 0.493 164 F N 3.129 123.091 119.950 0.019 0.000 2.607 164 F HA 0.046 4.572 4.527 -0.001 0.000 0.374 164 F C -1.345 174.454 175.800 -0.000 0.000 1.104 164 F CA -1.599 56.376 58.000 -0.041 0.000 1.296 164 F CB 0.020 38.932 39.000 -0.147 0.000 1.085 164 F HN -0.031 nan 8.300 nan 0.000 0.584 165 P HA 0.201 nan 4.420 nan 0.000 0.277 165 P C -0.267 177.127 177.300 0.156 0.000 1.240 165 P CA -0.390 62.785 63.100 0.125 0.000 0.798 165 P CB 1.341 33.089 31.700 0.080 0.000 0.979 166 A N 1.591 124.511 122.820 0.165 0.000 2.067 166 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 166 A C 0.382 178.128 177.584 0.270 0.000 1.156 166 A CA 0.959 53.112 52.037 0.194 0.000 0.683 166 A CB -0.568 18.518 19.000 0.143 0.000 0.808 166 A HN 0.540 nan 8.150 nan 0.000 0.455 167 F N -1.153 118.814 119.950 0.028 0.000 2.678 167 F HA 0.495 5.022 4.527 -0.001 0.000 0.308 167 F C -0.351 175.454 175.800 0.008 0.000 1.118 167 F CA -0.159 57.839 58.000 -0.004 0.000 0.959 167 F CB 1.448 40.428 39.000 -0.033 0.000 1.305 167 F HN 0.031 nan 8.300 nan 0.000 0.443 168 T N 0.612 114.751 114.554 -0.692 0.000 2.901 168 T HA 0.676 5.025 4.350 -0.001 0.000 0.293 168 T C 0.421 174.728 174.700 -0.655 0.000 1.084 168 T CA -0.210 61.605 62.100 -0.475 0.000 1.008 168 T CB 1.604 70.316 68.868 -0.260 0.000 1.170 168 T HN 0.991 nan 8.240 nan 0.000 0.509 169 A N 0.207 122.836 122.820 -0.319 0.000 2.216 169 A HA 0.071 4.390 4.320 -0.001 0.000 0.214 169 A C 1.772 179.229 177.584 -0.211 0.000 1.160 169 A CA 1.013 52.915 52.037 -0.225 0.000 0.725 169 A CB -0.739 18.197 19.000 -0.107 0.000 0.784 169 A HN 0.768 nan 8.150 nan 0.000 0.472 170 Q N -1.602 118.053 119.800 -0.241 0.000 2.247 170 Q HA 0.436 4.775 4.340 -0.001 0.000 0.211 170 Q C 0.897 176.788 176.000 -0.180 0.000 0.861 170 Q CA 0.703 56.409 55.803 -0.162 0.000 0.949 170 Q CB 0.920 29.599 28.738 -0.099 0.000 1.115 170 Q HN 0.738 nan 8.270 nan 0.000 0.507 171 G N 0.845 109.434 108.800 -0.352 0.000 2.255 171 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.216 171 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.216 171 G C -1.353 173.387 174.900 -0.267 0.000 1.307 171 G CA -0.566 44.381 45.100 -0.254 0.000 1.162 171 G HN 0.282 nan 8.290 nan 0.000 0.494 172 E N 0.278 120.476 120.200 -0.002 0.000 2.442 172 E HA 0.429 4.778 4.350 -0.001 0.000 0.262 172 E C 0.898 177.560 176.600 0.103 0.000 1.004 172 E CA 0.306 56.759 56.400 0.090 0.000 0.928 172 E CB 0.744 30.553 29.700 0.182 0.000 0.937 172 E HN 1.037 nan 8.360 nan 0.000 0.446 173 S N 3.155 118.985 115.700 0.216 0.000 2.661 173 S HA 0.122 4.592 4.470 -0.001 0.000 0.265 173 S C 1.088 175.769 174.600 0.134 0.000 1.225 173 S CA -0.822 57.467 58.200 0.149 0.000 0.986 173 S CB 0.686 63.987 63.200 0.169 0.000 1.008 173 S HN 0.667 nan 8.310 nan 0.000 0.565 174 L N 0.077 121.283 121.223 -0.028 0.000 2.056 174 L HA 0.023 4.362 4.340 -0.001 0.000 0.207 174 L C 1.533 178.316 176.870 -0.145 0.000 1.078 174 L CA 1.150 55.895 54.840 -0.158 0.000 0.749 174 L CB -0.187 41.754 42.059 -0.197 0.000 0.901 174 L HN 0.798 nan 8.230 nan 0.000 0.433 175 V N -4.652 115.057 119.914 -0.341 0.000 2.909 175 V HA 0.043 4.162 4.120 -0.001 0.000 0.362 175 V C 1.283 176.961 176.094 -0.694 0.000 1.356 175 V CA -0.780 60.988 62.300 -0.887 0.000 1.195 175 V CB -0.436 30.335 31.823 -1.753 0.000 1.256 175 V HN 0.486 nan 8.190 nan 0.000 0.567 176 W N 1.521 122.699 121.300 -0.203 0.000 2.421 176 W HA -0.161 4.499 4.660 -0.001 0.000 0.270 176 W C 1.867 178.337 176.519 -0.082 0.000 1.233 176 W CA 1.401 58.694 57.345 -0.087 0.000 1.226 176 W CB -1.362 28.107 29.460 0.015 0.000 1.121 176 W HN 0.739 nan 8.180 nan 0.000 0.579 177 H N -0.898 117.677 119.070 -0.826 0.000 2.489 177 H HA -0.164 4.391 4.556 -0.001 0.000 0.293 177 H C 1.715 176.652 175.328 -0.653 0.000 1.066 177 H CA 1.040 56.462 56.048 -1.042 0.000 1.305 177 H CB -1.367 27.584 29.762 -1.352 0.000 1.386 177 H HN -0.035 nan 8.280 nan 0.000 0.551 178 F N 2.263 121.711 119.950 -0.836 0.000 2.091 178 F HA -0.194 4.333 4.527 -0.001 0.000 0.299 178 F C 2.857 178.607 175.800 -0.084 0.000 1.103 178 F CA 1.191 59.008 58.000 -0.306 0.000 1.228 178 F CB -0.940 37.953 39.000 -0.178 0.000 0.984 178 F HN 0.184 nan 8.300 nan 0.000 0.477 179 S N -0.347 115.461 115.700 0.180 0.000 2.357 179 S HA -0.140 4.329 4.470 -0.001 0.000 0.221 179 S C 1.915 176.648 174.600 0.221 0.000 1.031 179 S CA 0.651 58.972 58.200 0.201 0.000 0.982 179 S CB -0.624 62.706 63.200 0.217 0.000 0.853 179 S HN 0.285 nan 8.310 nan 0.000 0.458 180 F N 2.216 122.182 119.950 0.026 0.000 2.091 180 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 180 F C 1.646 177.456 175.800 0.016 0.000 1.103 180 F CA 1.182 59.200 58.000 0.031 0.000 1.228 180 F CB -0.728 38.297 39.000 0.042 0.000 0.984 180 F HN 0.165 nan 8.300 nan 0.000 0.477 181 F N 0.293 120.036 119.950 -0.346 0.000 2.259 181 F HA 0.133 4.659 4.527 -0.001 0.000 0.298 181 F C 2.600 178.270 175.800 -0.217 0.000 1.088 181 F CA 0.649 58.288 58.000 -0.601 0.000 1.358 181 F CB -1.888 36.697 39.000 -0.692 0.000 1.040 181 F HN 0.070 nan 8.300 nan 0.000 0.505 182 A N 0.029 122.941 122.820 0.154 0.000 2.119 182 A HA 0.384 4.703 4.320 -0.001 0.000 0.216 182 A C 1.558 179.196 177.584 0.090 0.000 1.152 182 A CA 0.511 52.642 52.037 0.156 0.000 0.708 182 A CB -1.053 18.050 19.000 0.171 0.000 0.805 182 A HN 0.137 nan 8.150 nan 0.000 0.460 183 A N 1.394 124.254 122.820 0.067 0.000 2.520 183 A HA 0.382 4.702 4.320 -0.001 0.000 0.235 183 A C 0.523 178.124 177.584 0.028 0.000 1.065 183 A CA 0.198 52.271 52.037 0.060 0.000 0.764 183 A CB 0.024 19.078 19.000 0.091 0.000 1.002 183 A HN 0.615 nan 8.150 nan 0.000 0.502 184 D N 0.072 120.493 120.400 0.035 0.000 2.403 184 D HA 0.171 4.810 4.640 -0.001 0.000 0.278 184 D C -0.123 176.187 176.300 0.017 0.000 1.230 184 D CA 0.211 54.226 54.000 0.025 0.000 1.062 184 D CB -0.037 40.781 40.800 0.030 0.000 1.119 184 D HN 0.524 nan 8.370 nan 0.000 0.557 185 D N -1.758 118.652 120.400 0.016 0.000 3.059 185 D HA -0.195 4.444 4.640 -0.001 0.000 0.220 185 D C -0.260 176.042 176.300 0.003 0.000 1.169 185 D CA 0.820 54.829 54.000 0.014 0.000 0.902 185 D CB -0.527 40.285 40.800 0.020 0.000 1.116 185 D HN 0.420 nan 8.370 nan 0.000 0.417 186 R N -1.632 118.864 120.500 -0.006 0.000 3.405 186 R HA -0.237 4.102 4.340 -0.001 0.000 0.258 186 R C 1.490 177.757 176.300 -0.055 0.000 1.030 186 R CA 0.878 56.964 56.100 -0.023 0.000 0.691 186 R CB -2.096 28.202 30.300 -0.004 0.000 1.093 186 R HN 0.453 nan 8.270 nan 0.000 0.448 187 L N 0.109 121.295 121.223 -0.062 0.000 1.990 187 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 187 L C 2.279 179.061 176.870 -0.147 0.000 1.072 187 L CA 2.790 57.608 54.840 -0.036 0.000 0.755 187 L CB -0.590 41.494 42.059 0.042 0.000 0.889 187 L HN 0.399 nan 8.230 nan 0.000 0.432 188 A N -0.950 121.572 122.820 -0.496 0.000 1.877 188 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 188 A C 2.098 179.391 177.584 -0.484 0.000 1.186 188 A CA 1.771 53.212 52.037 -0.993 0.000 0.620 188 A CB -0.753 16.972 19.000 -2.125 0.000 0.822 188 A HN 0.569 nan 8.150 nan 0.000 0.443 189 E N -0.416 119.664 120.200 -0.200 0.000 2.085 189 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 189 E C 2.093 178.681 176.600 -0.020 0.000 0.994 189 E CA 1.918 58.335 56.400 0.030 0.000 0.801 189 E CB -0.553 29.184 29.700 0.061 0.000 0.743 189 E HN 0.605 nan 8.360 nan 0.000 0.453 190 T N 0.766 115.301 114.554 -0.031 0.000 2.777 190 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 190 T C 1.807 176.515 174.700 0.014 0.000 1.040 190 T CA 0.806 62.903 62.100 -0.005 0.000 1.141 190 T CB -0.133 68.737 68.868 0.003 0.000 0.868 190 T HN 0.068 nan 8.240 nan 0.000 0.444 191 L N -0.046 121.195 121.223 0.030 0.000 2.131 191 L HA 0.128 4.467 4.340 -0.001 0.000 0.206 191 L C 2.297 179.214 176.870 0.079 0.000 1.087 191 L CA 1.120 56.010 54.840 0.083 0.000 0.767 191 L CB -0.395 41.779 42.059 0.193 0.000 0.917 191 L HN 0.272 nan 8.230 nan 0.000 0.441 192 I N -0.131 120.456 120.570 0.029 0.000 2.852 192 I HA -0.003 4.166 4.170 -0.001 0.000 0.264 192 I C 1.422 177.565 176.117 0.042 0.000 1.179 192 I CA -0.230 61.095 61.300 0.041 0.000 1.480 192 I CB -0.067 37.893 38.000 -0.066 0.000 1.111 192 I HN 0.052 nan 8.210 nan 0.000 0.441 193 A N 1.088 123.909 122.820 0.002 0.000 2.567 193 A HA 0.324 4.643 4.320 -0.001 0.000 0.240 193 A C 1.451 179.039 177.584 0.008 0.000 1.053 193 A CA 0.866 52.892 52.037 -0.018 0.000 0.755 193 A CB -0.543 18.443 19.000 -0.024 0.000 0.978 193 A HN 0.729 nan 8.150 nan 0.000 0.507 194 G N 1.735 110.537 108.800 0.004 0.000 2.199 194 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.254 194 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.254 194 G C 0.511 175.443 174.900 0.053 0.000 0.982 194 G CA 0.632 45.743 45.100 0.018 0.000 0.632 194 G HN 0.761 nan 8.290 nan 0.000 0.529 195 K N -0.200 120.260 120.400 0.101 0.000 2.734 195 K HA 0.256 4.575 4.320 -0.001 0.000 0.200 195 K C 1.121 177.920 176.600 0.332 0.000 1.120 195 K CA 0.225 56.633 56.287 0.201 0.000 1.067 195 K CB 0.885 33.504 32.500 0.199 0.000 0.771 195 K HN 0.316 nan 8.250 nan 0.000 0.481 196 E N 0.823 121.161 120.200 0.230 0.000 2.051 196 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 196 E C 1.872 178.753 176.600 0.468 0.000 0.991 196 E CA 1.240 57.823 56.400 0.304 0.000 0.799 196 E CB 0.009 29.725 29.700 0.026 0.000 0.748 196 E HN 0.063 nan 8.360 nan 0.000 0.449 197 R N 0.410 121.105 120.500 0.325 0.000 2.073 197 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 197 R C 2.010 178.477 176.300 0.278 0.000 1.134 197 R CA 1.435 57.693 56.100 0.262 0.000 0.952 197 R CB -0.992 29.419 30.300 0.186 0.000 0.850 197 R HN 0.296 nan 8.270 nan 0.000 0.433 198 F N 0.024 120.094 119.950 0.200 0.000 2.095 198 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 198 F C 1.897 177.863 175.800 0.278 0.000 1.104 198 F CA 1.866 59.988 58.000 0.203 0.000 1.232 198 F CB -0.669 38.444 39.000 0.188 0.000 0.987 198 F HN 0.138 nan 8.300 nan 0.000 0.475 199 F N 0.321 120.442 119.950 0.285 0.000 2.113 199 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 199 F C 1.993 177.922 175.800 0.215 0.000 1.103 199 F CA 1.550 59.698 58.000 0.246 0.000 1.248 199 F CB -0.777 38.488 39.000 0.441 0.000 0.999 199 F HN 0.074 nan 8.300 nan 0.000 0.475 200 L N 0.915 122.236 121.223 0.164 0.000 2.083 200 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 200 L C 2.394 179.150 176.870 -0.191 0.000 1.083 200 L CA 2.136 56.915 54.840 -0.102 0.000 0.752 200 L CB -1.092 40.864 42.059 -0.172 0.000 0.899 200 L HN 0.387 nan 8.230 nan 0.000 0.433 201 E N -1.621 118.494 120.200 -0.141 0.000 2.077 201 E HA -0.332 4.018 4.350 -0.001 0.000 0.193 201 E C 2.183 178.653 176.600 -0.216 0.000 0.989 201 E CA 1.423 57.710 56.400 -0.189 0.000 0.800 201 E CB -0.184 29.447 29.700 -0.115 0.000 0.746 201 E HN 0.743 nan 8.360 nan 0.000 0.452 202 H N -0.927 117.946 119.070 -0.329 0.000 2.321 202 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 202 H C 1.843 177.054 175.328 -0.194 0.000 1.087 202 H CA 2.059 57.935 56.048 -0.286 0.000 1.319 202 H CB -0.294 29.255 29.762 -0.355 0.000 1.379 202 H HN 0.251 nan 8.280 nan 0.000 0.501 203 F N 0.484 120.268 119.950 -0.277 0.000 2.102 203 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 203 F C 2.174 177.989 175.800 0.026 0.000 1.105 203 F CA 1.702 59.597 58.000 -0.175 0.000 1.239 203 F CB -0.332 38.418 39.000 -0.415 0.000 0.991 203 F HN 0.176 nan 8.300 nan 0.000 0.474 204 I N 0.404 120.926 120.570 -0.079 0.000 2.179 204 I HA -0.335 3.835 4.170 -0.001 0.000 0.242 204 I C 2.262 178.254 176.117 -0.208 0.000 1.088 204 I CA 1.648 62.714 61.300 -0.390 0.000 1.357 204 I CB -0.491 36.828 38.000 -1.135 0.000 1.051 204 I HN 0.124 nan 8.210 nan 0.000 0.409 205 K N 0.452 120.688 120.400 -0.273 0.000 2.217 205 K HA -0.100 4.219 4.320 -0.001 0.000 0.202 205 K C 2.163 178.704 176.600 -0.097 0.000 1.051 205 K CA 1.618 57.802 56.287 -0.171 0.000 0.952 205 K CB -0.184 32.198 32.500 -0.198 0.000 0.736 205 K HN 0.393 nan 8.250 nan 0.000 0.453 206 S N 0.221 115.798 115.700 -0.205 0.000 2.481 206 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 206 S C 1.132 175.538 174.600 -0.325 0.000 0.996 206 S CA 0.770 58.829 58.200 -0.234 0.000 0.942 206 S CB -0.254 62.726 63.200 -0.367 0.000 0.768 206 S HN 0.376 nan 8.310 nan 0.000 0.520 207 H N 0.969 119.944 119.070 -0.158 0.000 2.542 207 H HA 0.688 5.243 4.556 -0.001 0.000 0.283 207 H C 0.438 175.771 175.328 0.010 0.000 1.059 207 H CA 0.235 56.139 56.048 -0.239 0.000 1.162 207 H CB 0.488 29.951 29.762 -0.497 0.000 1.539 207 H HN 0.548 nan 8.280 nan 0.000 0.543 208 A N -0.447 122.543 122.820 0.284 0.000 2.340 208 A HA 0.527 4.847 4.320 -0.001 0.000 0.331 208 A C 0.710 178.476 177.584 0.304 0.000 1.140 208 A CA -0.501 51.761 52.037 0.376 0.000 0.801 208 A CB 1.354 20.600 19.000 0.410 0.000 1.234 208 A HN 0.249 nan 8.150 nan 0.000 0.469 209 S N 0.467 116.313 115.700 0.242 0.000 2.412 209 S HA 0.033 4.503 4.470 -0.001 0.000 0.223 209 S C 0.818 175.501 174.600 0.139 0.000 1.048 209 S CA 0.513 58.824 58.200 0.185 0.000 0.954 209 S CB -0.077 63.202 63.200 0.132 0.000 0.840 209 S HN 0.720 nan 8.310 nan 0.000 0.503 210 N N 1.886 120.681 118.700 0.158 0.000 2.609 210 N HA 0.180 4.919 4.740 -0.001 0.000 0.234 210 N C 0.576 176.195 175.510 0.181 0.000 1.001 210 N CA 0.029 53.154 53.050 0.124 0.000 0.926 210 N CB 1.294 39.829 38.487 0.081 0.000 1.130 210 N HN 0.287 nan 8.380 nan 0.000 0.510 211 T N -0.745 113.901 114.554 0.153 0.000 3.055 211 T HA 0.036 4.386 4.350 -0.001 0.000 0.265 211 T C 1.157 175.962 174.700 0.174 0.000 1.111 211 T CA 0.611 62.824 62.100 0.188 0.000 1.118 211 T CB 0.179 69.095 68.868 0.080 0.000 0.909 211 T HN 0.203 nan 8.240 nan 0.000 0.501 212 E N 1.685 121.941 120.200 0.095 0.000 2.153 212 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 212 E C 2.479 179.089 176.600 0.017 0.000 0.988 212 E CA 1.271 57.700 56.400 0.049 0.000 0.811 212 E CB -0.505 29.208 29.700 0.022 0.000 0.746 212 E HN 0.696 nan 8.360 nan 0.000 0.466 213 V N -1.838 118.059 119.914 -0.029 0.000 3.078 213 V HA -0.047 4.073 4.120 -0.001 0.000 0.265 213 V C 0.747 176.633 176.094 -0.347 0.000 1.122 213 V CA 0.754 62.933 62.300 -0.202 0.000 1.141 213 V CB -0.927 30.713 31.823 -0.305 0.000 0.735 213 V HN -0.068 nan 8.190 nan 0.000 0.498 214 F N 2.816 122.745 119.950 -0.036 0.000 2.309 214 F HA 0.562 5.088 4.527 -0.001 0.000 0.366 214 F C 1.138 176.918 175.800 -0.033 0.000 1.104 214 F CA -0.338 57.634 58.000 -0.047 0.000 1.179 214 F CB 0.597 39.536 39.000 -0.102 0.000 1.437 214 F HN 0.179 nan 8.300 nan 0.000 0.528 215 S N 1.022 116.773 115.700 0.085 0.000 2.576 215 S HA 0.073 4.542 4.470 -0.001 0.000 0.272 215 S C 1.285 175.925 174.600 0.066 0.000 1.352 215 S CA -0.756 57.477 58.200 0.054 0.000 1.021 215 S CB 1.000 64.211 63.200 0.018 0.000 0.887 215 S HN 0.536 nan 8.310 nan 0.000 0.542 216 E N 1.128 121.353 120.200 0.041 0.000 2.118 216 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 216 E C 2.027 178.637 176.600 0.018 0.000 0.992 216 E CA 1.211 57.630 56.400 0.032 0.000 0.804 216 E CB -0.420 29.295 29.700 0.024 0.000 0.741 216 E HN 0.735 nan 8.360 nan 0.000 0.458 217 R N 1.176 121.678 120.500 0.002 0.000 2.073 217 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 217 R C 2.281 178.552 176.300 -0.048 0.000 1.134 217 R CA 0.953 57.035 56.100 -0.030 0.000 0.952 217 R CB -0.959 29.319 30.300 -0.037 0.000 0.850 217 R HN 0.220 nan 8.270 nan 0.000 0.433 218 L N 0.240 121.455 121.223 -0.013 0.000 2.046 218 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 218 L C 2.008 178.889 176.870 0.018 0.000 1.077 218 L CA 1.686 56.513 54.840 -0.021 0.000 0.747 218 L CB -0.490 41.614 42.059 0.074 0.000 0.896 218 L HN 0.296 nan 8.230 nan 0.000 0.432 219 L N -0.740 120.538 121.223 0.091 0.000 2.083 219 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 219 L C 2.251 179.150 176.870 0.049 0.000 1.083 219 L CA 1.268 56.161 54.840 0.088 0.000 0.752 219 L CB -0.911 41.172 42.059 0.041 0.000 0.899 219 L HN 0.276 nan 8.230 nan 0.000 0.433 220 D N 0.224 120.626 120.400 0.004 0.000 2.123 220 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 220 D C 2.404 178.658 176.300 -0.077 0.000 0.992 220 D CA 1.218 55.204 54.000 -0.023 0.000 0.833 220 D CB -0.211 40.562 40.800 -0.045 0.000 0.954 220 D HN 0.265 nan 8.370 nan 0.000 0.455 221 L N -0.292 120.832 121.223 -0.164 0.000 2.017 221 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 221 L C 2.540 179.300 176.870 -0.184 0.000 1.073 221 L CA 1.097 55.733 54.840 -0.340 0.000 0.745 221 L CB -0.522 41.240 42.059 -0.495 0.000 0.894 221 L HN 0.053 nan 8.230 nan 0.000 0.432 222 Y N -0.047 120.302 120.300 0.081 0.000 2.181 222 Y HA -0.197 4.352 4.550 -0.001 0.000 0.288 222 Y C 2.641 178.561 175.900 0.033 0.000 1.146 222 Y CA 0.856 59.009 58.100 0.088 0.000 1.164 222 Y CB -1.002 37.412 38.460 -0.077 0.000 0.982 222 Y HN 0.121 nan 8.280 nan 0.000 0.515 223 A N 0.009 122.944 122.820 0.192 0.000 1.902 223 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 223 A C 2.252 179.983 177.584 0.244 0.000 1.181 223 A CA 1.890 54.097 52.037 0.285 0.000 0.623 223 A CB -0.521 18.603 19.000 0.206 0.000 0.818 223 A HN 0.297 nan 8.150 nan 0.000 0.443 224 R N -0.457 120.088 120.500 0.074 0.000 2.115 224 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 224 R C 2.614 178.905 176.300 -0.016 0.000 1.111 224 R CA 1.381 57.473 56.100 -0.013 0.000 0.976 224 R CB -0.575 29.662 30.300 -0.105 0.000 0.870 224 R HN 0.564 nan 8.270 nan 0.000 0.445 225 S N -0.373 115.345 115.700 0.031 0.000 2.345 225 S HA -0.180 4.290 4.470 -0.001 0.000 0.220 225 S C 1.859 176.515 174.600 0.093 0.000 1.031 225 S CA 1.171 59.413 58.200 0.070 0.000 0.996 225 S CB -0.312 63.030 63.200 0.237 0.000 0.882 225 S HN 0.586 nan 8.310 nan 0.000 0.445 226 Y N 0.357 120.623 120.300 -0.055 0.000 2.583 226 Y HA 0.479 5.028 4.550 -0.001 0.000 0.293 226 Y C 1.892 177.708 175.900 -0.140 0.000 1.157 226 Y CA 0.453 58.474 58.100 -0.132 0.000 1.315 226 Y CB -0.363 37.972 38.460 -0.208 0.000 1.021 226 Y HN 0.279 nan 8.280 nan 0.000 0.536 227 A N 1.247 123.899 122.820 -0.280 0.000 2.067 227 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 227 A C 1.101 178.535 177.584 -0.250 0.000 1.156 227 A CA -0.101 51.726 52.037 -0.349 0.000 0.683 227 A CB -0.355 18.545 19.000 -0.168 0.000 0.808 227 A HN 0.406 nan 8.150 nan 0.000 0.455 228 K N 0.589 120.858 120.400 -0.218 0.000 2.491 228 K HA 0.037 4.356 4.320 -0.001 0.000 0.279 228 K C -1.898 174.532 176.600 -0.284 0.000 1.026 228 K CA -0.839 55.302 56.287 -0.243 0.000 1.070 228 K CB 0.345 32.641 32.500 -0.339 0.000 0.887 228 K HN 0.066 nan 8.250 nan 0.000 0.481 229 P HA -0.244 nan 4.420 nan 0.000 0.215 229 P C 1.125 178.370 177.300 -0.092 0.000 1.157 229 P CA 1.439 64.473 63.100 -0.110 0.000 0.874 229 P CB -0.084 31.599 31.700 -0.029 0.000 0.790 230 H N -2.068 116.986 119.070 -0.026 0.000 2.457 230 H HA 0.103 4.659 4.556 -0.001 0.000 0.294 230 H C 1.348 176.675 175.328 -0.002 0.000 1.064 230 H CA 1.319 57.366 56.048 -0.002 0.000 1.330 230 H CB -0.732 29.045 29.762 0.025 0.000 1.395 230 H HN 0.030 nan 8.280 nan 0.000 0.541 231 S N 0.810 116.247 115.700 -0.439 0.000 2.406 231 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 231 S C 2.170 176.640 174.600 -0.216 0.000 1.030 231 S CA 0.500 58.561 58.200 -0.233 0.000 0.958 231 S CB -0.154 62.886 63.200 -0.267 0.000 0.811 231 S HN 0.203 nan 8.310 nan 0.000 0.489 232 L N 3.193 124.226 121.223 -0.316 0.000 2.046 232 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 232 L C 2.028 178.614 176.870 -0.474 0.000 1.077 232 L CA 1.669 56.233 54.840 -0.459 0.000 0.747 232 L CB -0.821 41.008 42.059 -0.383 0.000 0.896 232 L HN 0.341 nan 8.230 nan 0.000 0.432 233 N N -0.495 118.074 118.700 -0.219 0.000 2.106 233 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 233 N C 1.821 177.203 175.510 -0.214 0.000 1.029 233 N CA 1.406 54.378 53.050 -0.130 0.000 0.848 233 N CB 0.008 38.473 38.487 -0.037 0.000 1.007 233 N HN 0.442 nan 8.380 nan 0.000 0.423 234 A N 0.801 123.532 122.820 -0.149 0.000 1.917 234 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 234 A C 2.486 179.988 177.584 -0.138 0.000 1.182 234 A CA 2.008 53.945 52.037 -0.166 0.000 0.633 234 A CB -0.968 18.162 19.000 0.217 0.000 0.819 234 A HN 0.450 nan 8.150 nan 0.000 0.448 235 S N -0.598 115.046 115.700 -0.094 0.000 2.372 235 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 235 S C 1.504 176.142 174.600 0.064 0.000 1.044 235 S CA 1.966 60.165 58.200 -0.002 0.000 1.050 235 S CB -0.539 62.435 63.200 -0.376 0.000 0.901 235 S HN 0.582 nan 8.310 nan 0.000 0.447 236 F N 1.296 121.248 119.950 0.004 0.000 2.512 236 F HA 0.195 4.721 4.527 -0.001 0.000 0.296 236 F C 2.287 178.096 175.800 0.015 0.000 1.110 236 F CA -0.093 57.883 58.000 -0.041 0.000 1.446 236 F CB -0.652 38.196 39.000 -0.253 0.000 1.092 236 F HN 0.078 nan 8.300 nan 0.000 0.554 237 E N -0.330 119.787 120.200 -0.138 0.000 2.204 237 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 237 E C 2.013 178.466 176.600 -0.245 0.000 0.990 237 E CA 1.072 57.220 56.400 -0.419 0.000 0.821 237 E CB -0.590 28.331 29.700 -1.297 0.000 0.750 237 E HN 0.438 nan 8.360 nan 0.000 0.477 238 Y N -0.349 119.929 120.300 -0.038 0.000 2.256 238 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 238 Y C 2.004 177.930 175.900 0.045 0.000 1.155 238 Y CA 1.263 59.412 58.100 0.082 0.000 1.203 238 Y CB -0.552 37.920 38.460 0.021 0.000 0.980 238 Y HN 0.163 nan 8.280 nan 0.000 0.530 239 Y N -1.179 119.306 120.300 0.310 0.000 2.365 239 Y HA -0.020 4.529 4.550 -0.001 0.000 0.293 239 Y C 2.170 178.134 175.900 0.107 0.000 1.119 239 Y CA 0.531 58.767 58.100 0.227 0.000 1.203 239 Y CB -0.208 38.421 38.460 0.281 0.000 1.026 239 Y HN -0.115 nan 8.280 nan 0.000 0.549 240 R N -0.039 120.599 120.500 0.229 0.000 2.237 240 R HA 0.001 4.340 4.340 -0.001 0.000 0.219 240 R C 1.700 178.055 176.300 0.091 0.000 1.080 240 R CA 0.926 57.102 56.100 0.127 0.000 0.995 240 R CB -0.179 30.169 30.300 0.080 0.000 0.875 240 R HN 0.233 nan 8.270 nan 0.000 0.462 241 A N 0.497 123.373 122.820 0.093 0.000 2.348 241 A HA 0.059 4.379 4.320 -0.001 0.000 0.224 241 A C 1.687 179.283 177.584 0.020 0.000 1.227 241 A CA -0.212 51.873 52.037 0.080 0.000 0.885 241 A CB 0.097 19.175 19.000 0.130 0.000 0.933 241 A HN 0.148 nan 8.150 nan 0.000 0.506 242 L N 0.782 121.980 121.223 -0.042 0.000 2.012 242 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 242 L C 1.693 178.458 176.870 -0.175 0.000 1.073 242 L CA 2.412 57.105 54.840 -0.245 0.000 0.748 242 L CB -1.005 40.812 42.059 -0.402 0.000 0.891 242 L HN 0.514 nan 8.230 nan 0.000 0.431 243 N N -0.922 117.753 118.700 -0.041 0.000 2.166 243 N HA -0.234 4.505 4.740 -0.001 0.000 0.186 243 N C 1.770 177.297 175.510 0.028 0.000 1.019 243 N CA 1.155 54.228 53.050 0.039 0.000 0.856 243 N CB -0.102 38.438 38.487 0.087 0.000 0.993 243 N HN 0.519 nan 8.380 nan 0.000 0.426 244 E N 0.568 120.781 120.200 0.021 0.000 2.077 244 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 244 E C 1.557 178.170 176.600 0.021 0.000 0.989 244 E CA 0.994 57.413 56.400 0.032 0.000 0.800 244 E CB 0.152 29.879 29.700 0.046 0.000 0.746 244 E HN 0.217 nan 8.360 nan 0.000 0.452 245 S N -0.075 115.616 115.700 -0.015 0.000 2.368 245 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 245 S C 2.020 176.595 174.600 -0.041 0.000 1.030 245 S CA 1.038 59.221 58.200 -0.028 0.000 0.999 245 S CB -0.132 63.008 63.200 -0.099 0.000 0.844 245 S HN 0.148 nan 8.310 nan 0.000 0.459 246 V N 2.240 122.104 119.914 -0.084 0.000 2.287 246 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 246 V C 2.462 178.576 176.094 0.033 0.000 1.053 246 V CA 1.749 64.019 62.300 -0.050 0.000 1.027 246 V CB -0.625 31.177 31.823 -0.035 0.000 0.646 246 V HN 0.413 nan 8.190 nan 0.000 0.447 247 R N -0.485 120.044 120.500 0.049 0.000 2.092 247 R HA -0.170 4.169 4.340 -0.001 0.000 0.231 247 R C 2.404 178.742 176.300 0.062 0.000 1.119 247 R CA 1.491 57.628 56.100 0.061 0.000 0.970 247 R CB -0.349 29.985 30.300 0.056 0.000 0.864 247 R HN 0.611 nan 8.270 nan 0.000 0.440 248 Q N 0.381 120.218 119.800 0.062 0.000 2.050 248 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 248 Q C 1.696 177.764 176.000 0.113 0.000 0.980 248 Q CA 1.354 57.202 55.803 0.076 0.000 0.840 248 Q CB -0.091 28.693 28.738 0.076 0.000 0.898 248 Q HN 0.310 nan 8.270 nan 0.000 0.424 249 N N 0.429 119.215 118.700 0.143 0.000 2.309 249 N HA -0.082 4.658 4.740 -0.001 0.000 0.182 249 N C 1.479 177.107 175.510 0.196 0.000 1.018 249 N CA 1.077 54.275 53.050 0.246 0.000 0.876 249 N CB -0.290 38.333 38.487 0.227 0.000 0.972 249 N HN 0.241 nan 8.380 nan 0.000 0.434 250 A N 1.276 124.167 122.820 0.118 0.000 1.940 250 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 250 A C 2.052 179.679 177.584 0.072 0.000 1.176 250 A CA 1.269 53.356 52.037 0.084 0.000 0.631 250 A CB -0.154 18.887 19.000 0.067 0.000 0.814 250 A HN 0.117 nan 8.150 nan 0.000 0.446 251 E N -0.032 120.214 120.200 0.076 0.000 2.086 251 E HA -0.008 4.341 4.350 -0.001 0.000 0.190 251 E C 2.108 178.748 176.600 0.067 0.000 0.975 251 E CA 0.664 57.098 56.400 0.057 0.000 0.813 251 E CB -0.469 29.258 29.700 0.046 0.000 0.768 251 E HN 0.662 nan 8.360 nan 0.000 0.457 252 L N 0.739 122.025 121.223 0.104 0.000 2.083 252 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 252 L C 2.301 179.262 176.870 0.151 0.000 1.083 252 L CA 1.077 55.980 54.840 0.104 0.000 0.752 252 L CB -0.537 41.587 42.059 0.109 0.000 0.899 252 L HN 0.022 nan 8.230 nan 0.000 0.433 253 A N -0.305 122.640 122.820 0.208 0.000 2.248 253 A HA -0.110 4.210 4.320 -0.001 0.000 0.210 253 A C 2.070 179.666 177.584 0.020 0.000 1.174 253 A CA 0.788 52.918 52.037 0.155 0.000 0.750 253 A CB -0.364 18.645 19.000 0.015 0.000 0.780 253 A HN 0.325 nan 8.150 nan 0.000 0.478 254 K N -0.175 120.242 120.400 0.028 0.000 2.365 254 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 254 K C -0.239 176.363 176.600 0.003 0.000 1.045 254 K CA 0.771 57.058 56.287 0.001 0.000 0.962 254 K CB -0.067 32.436 32.500 0.006 0.000 0.759 254 K HN 0.340 nan 8.250 nan 0.000 0.469 255 T N 2.367 116.934 114.554 0.023 0.000 2.756 255 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 255 T C -0.016 174.713 174.700 0.048 0.000 0.985 255 T CA -0.658 61.455 62.100 0.021 0.000 0.955 255 T CB 1.330 70.203 68.868 0.008 0.000 0.930 255 T HN 0.002 nan 8.240 nan 0.000 0.451 256 R N 2.388 122.907 120.500 0.032 0.000 2.594 256 R HA 0.311 4.651 4.340 -0.001 0.000 0.272 256 R C 0.024 176.365 176.300 0.069 0.000 1.074 256 R CA -0.467 55.666 56.100 0.054 0.000 1.105 256 R CB 0.722 31.034 30.300 0.021 0.000 1.008 256 R HN 0.562 nan 8.270 nan 0.000 0.472 257 L N 3.178 124.468 121.223 0.111 0.000 2.367 257 L HA 0.053 4.392 4.340 -0.001 0.000 0.275 257 L C 1.440 178.336 176.870 0.043 0.000 1.129 257 L CA 0.001 54.890 54.840 0.081 0.000 0.839 257 L CB 0.660 42.788 42.059 0.116 0.000 1.133 257 L HN 0.387 nan 8.230 nan 0.000 0.453 258 Q N 2.465 122.275 119.800 0.017 0.000 2.317 258 Q HA 0.166 4.505 4.340 -0.001 0.000 0.220 258 Q C 0.349 176.352 176.000 0.005 0.000 0.873 258 Q CA 0.168 55.976 55.803 0.009 0.000 0.936 258 Q CB 0.544 29.282 28.738 -0.000 0.000 1.105 258 Q HN 0.662 nan 8.270 nan 0.000 0.520 259 M N 0.880 120.478 119.600 -0.004 0.000 2.241 259 M HA 0.434 4.913 4.480 -0.001 0.000 0.335 259 M C -2.514 173.803 176.300 0.030 0.000 1.122 259 M CA -1.776 53.520 55.300 -0.007 0.000 1.164 259 M CB -0.321 32.257 32.600 -0.037 0.000 1.459 259 M HN -0.313 nan 8.290 nan 0.000 0.461 260 P HA 0.176 nan 4.420 nan 0.000 0.264 260 P C -0.976 176.499 177.300 0.291 0.000 1.193 260 P CA 0.439 63.628 63.100 0.149 0.000 0.763 260 P CB 0.334 32.074 31.700 0.066 0.000 0.810 261 T N 3.898 118.610 114.554 0.263 0.000 2.893 261 T HA 0.630 4.979 4.350 -0.001 0.000 0.293 261 T C -0.558 174.020 174.700 -0.202 0.000 1.027 261 T CA -0.509 61.635 62.100 0.073 0.000 0.988 261 T CB 1.144 69.994 68.868 -0.029 0.000 1.043 261 T HN 0.317 nan 8.240 nan 0.000 0.461 262 M N 3.128 122.400 119.600 -0.547 0.000 2.395 262 M HA 0.577 5.057 4.480 -0.001 0.000 0.307 262 M C -0.643 175.489 176.300 -0.279 0.000 1.091 262 M CA -0.503 54.408 55.300 -0.648 0.000 0.919 262 M CB 1.817 33.645 32.600 -1.287 0.000 1.662 262 M HN 0.779 nan 8.290 nan 0.000 0.440 263 T N 2.842 117.300 114.554 -0.160 0.000 2.888 263 T HA 0.757 5.106 4.350 -0.001 0.000 0.284 263 T C -0.731 173.968 174.700 -0.002 0.000 1.017 263 T CA -0.827 61.255 62.100 -0.028 0.000 1.022 263 T CB 1.347 70.222 68.868 0.012 0.000 1.013 263 T HN 0.677 nan 8.240 nan 0.000 0.465 264 L N 1.447 122.697 121.223 0.045 0.000 2.381 264 L HA 0.865 5.205 4.340 -0.001 0.000 0.268 264 L C -0.294 176.607 176.870 0.052 0.000 0.997 264 L CA -1.260 53.613 54.840 0.054 0.000 0.818 264 L CB 2.118 44.199 42.059 0.036 0.000 1.310 264 L HN 1.055 nan 8.230 nan 0.000 0.416 265 A N 1.013 123.864 122.820 0.051 0.000 2.549 265 A HA 0.783 5.102 4.320 -0.001 0.000 0.297 265 A C -0.451 177.153 177.584 0.033 0.000 1.061 265 A CA -0.339 51.728 52.037 0.051 0.000 0.690 265 A CB 1.651 20.703 19.000 0.087 0.000 1.287 265 A HN 0.731 nan 8.150 nan 0.000 0.402 266 G N -0.284 108.528 108.800 0.018 0.000 2.403 266 G HA2 0.452 4.411 3.960 -0.001 0.000 0.259 266 G HA3 0.452 4.411 3.960 -0.001 0.000 0.259 266 G C 0.797 175.715 174.900 0.029 0.000 1.244 266 G CA 0.279 45.388 45.100 0.015 0.000 0.849 266 G HN 1.475 nan 8.290 nan 0.000 0.532 267 G N 0.907 109.726 108.800 0.032 0.000 2.939 267 G HA2 0.407 4.366 3.960 -0.001 0.000 0.210 267 G HA3 0.407 4.366 3.960 -0.001 0.000 0.210 267 G C 0.821 175.742 174.900 0.035 0.000 1.160 267 G CA 0.614 45.736 45.100 0.035 0.000 0.770 267 G HN 0.919 nan 8.290 nan 0.000 0.543 268 G N -0.852 107.972 108.800 0.039 0.000 2.568 268 G HA2 0.400 4.359 3.960 -0.001 0.000 0.293 268 G HA3 0.400 4.359 3.960 -0.001 0.000 0.293 268 G C -0.568 174.369 174.900 0.062 0.000 1.347 268 G CA -0.819 44.316 45.100 0.058 0.000 1.039 268 G HN 0.332 nan 8.290 nan 0.000 0.523 269 H N -1.178 117.889 119.070 -0.004 0.000 3.094 269 H HA 0.341 4.896 4.556 -0.001 0.000 0.320 269 H C 1.438 176.749 175.328 -0.029 0.000 1.000 269 H CA 1.734 57.767 56.048 -0.026 0.000 1.413 269 H CB 0.358 30.099 29.762 -0.034 0.000 1.405 269 H HN 1.106 nan 8.280 nan 0.000 0.586 270 G N 2.538 110.966 108.800 -0.620 0.000 2.195 270 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.246 270 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.246 270 G C 0.644 175.419 174.900 -0.210 0.000 0.984 270 G CA 0.153 44.962 45.100 -0.485 0.000 0.633 270 G HN 1.050 nan 8.290 nan 0.000 0.525 271 G N -1.019 107.709 108.800 -0.119 0.000 2.528 271 G HA2 0.567 4.526 3.960 -0.001 0.000 0.289 271 G HA3 0.567 4.526 3.960 -0.001 0.000 0.289 271 G C 0.986 175.879 174.900 -0.012 0.000 1.192 271 G CA -0.104 44.975 45.100 -0.034 0.000 0.921 271 G HN 0.040 nan 8.290 nan 0.000 0.512 272 M N 0.456 120.082 119.600 0.042 0.000 2.514 272 M HA 0.161 4.640 4.480 -0.001 0.000 0.258 272 M C 1.848 178.231 176.300 0.137 0.000 1.119 272 M CA 0.904 56.256 55.300 0.087 0.000 1.111 272 M CB -1.034 31.648 32.600 0.137 0.000 1.390 272 M HN 0.982 nan 8.290 nan 0.000 0.475 273 G N 1.718 110.577 108.800 0.098 0.000 2.596 273 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.295 273 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.295 273 G C 0.776 175.747 174.900 0.119 0.000 1.240 273 G CA 1.452 46.608 45.100 0.093 0.000 0.985 273 G HN 0.430 nan 8.290 nan 0.000 0.555 274 T N -1.599 113.020 114.554 0.108 0.000 3.072 274 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 274 T C 2.045 176.812 174.700 0.111 0.000 1.127 274 T CA 1.821 63.971 62.100 0.083 0.000 1.107 274 T CB -0.136 68.761 68.868 0.048 0.000 0.910 274 T HN 0.899 nan 8.240 nan 0.000 0.513 275 F N 2.183 122.156 119.950 0.039 0.000 2.126 275 F HA -0.092 4.435 4.527 -0.001 0.000 0.299 275 F C 2.515 178.354 175.800 0.065 0.000 1.096 275 F CA 1.755 59.788 58.000 0.055 0.000 1.255 275 F CB -0.567 38.495 39.000 0.103 0.000 0.997 275 F HN 0.156 nan 8.300 nan 0.000 0.479 276 Q N 0.379 120.371 119.800 0.321 0.000 2.002 276 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 276 Q C 2.122 178.151 176.000 0.049 0.000 0.988 276 Q CA 2.368 58.306 55.803 0.225 0.000 0.843 276 Q CB -0.808 28.043 28.738 0.188 0.000 0.908 276 Q HN 0.515 nan 8.270 nan 0.000 0.420 277 L N 0.360 121.593 121.223 0.016 0.000 2.056 277 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 277 L C 1.896 178.728 176.870 -0.064 0.000 1.078 277 L CA 1.858 56.682 54.840 -0.028 0.000 0.749 277 L CB -0.589 41.446 42.059 -0.041 0.000 0.901 277 L HN 0.197 nan 8.230 nan 0.000 0.433 278 E N -0.312 119.825 120.200 -0.105 0.000 2.077 278 E HA -0.296 4.053 4.350 -0.001 0.000 0.193 278 E C 2.055 178.543 176.600 -0.187 0.000 0.989 278 E CA 1.498 57.812 56.400 -0.143 0.000 0.800 278 E CB -0.339 29.262 29.700 -0.164 0.000 0.746 278 E HN 0.712 nan 8.360 nan 0.000 0.452 279 Q N -0.095 119.509 119.800 -0.328 0.000 2.050 279 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 279 Q C 2.156 178.165 176.000 0.015 0.000 0.980 279 Q CA 1.493 57.151 55.803 -0.242 0.000 0.840 279 Q CB -0.084 28.408 28.738 -0.410 0.000 0.898 279 Q HN 0.116 nan 8.270 nan 0.000 0.424 280 M N 0.893 120.491 119.600 -0.004 0.000 2.213 280 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 280 M C 1.580 177.940 176.300 0.099 0.000 1.062 280 M CA 1.664 57.004 55.300 0.067 0.000 1.105 280 M CB 0.021 32.642 32.600 0.035 0.000 1.385 280 M HN 0.050 nan 8.290 nan 0.000 0.417 281 K N -0.644 119.776 120.400 0.034 0.000 2.152 281 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 281 K C 1.799 178.417 176.600 0.031 0.000 1.048 281 K CA 1.307 57.605 56.287 0.019 0.000 0.933 281 K CB -0.340 32.150 32.500 -0.017 0.000 0.721 281 K HN 0.466 nan 8.250 nan 0.000 0.447 282 A N -0.275 122.575 122.820 0.051 0.000 2.119 282 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 282 A C 1.356 178.890 177.584 -0.084 0.000 1.153 282 A CA 1.012 53.035 52.037 -0.024 0.000 0.692 282 A CB -0.222 18.744 19.000 -0.057 0.000 0.799 282 A HN 0.270 nan 8.150 nan 0.000 0.458 283 Y N -1.203 119.090 120.300 -0.011 0.000 2.522 283 Y HA 0.517 5.066 4.550 -0.001 0.000 0.277 283 Y C 1.238 177.163 175.900 0.042 0.000 1.104 283 Y CA 0.232 58.349 58.100 0.027 0.000 1.260 283 Y CB 0.267 38.742 38.460 0.026 0.000 1.151 283 Y HN 0.255 nan 8.280 nan 0.000 0.539 284 A N -0.078 122.843 122.820 0.168 0.000 2.365 284 A HA 0.459 4.778 4.320 -0.001 0.000 0.318 284 A C 0.607 178.223 177.584 0.053 0.000 1.091 284 A CA -0.526 51.571 52.037 0.100 0.000 0.763 284 A CB 1.142 20.188 19.000 0.077 0.000 1.248 284 A HN 0.132 nan 8.150 nan 0.000 0.442 285 E N 0.472 120.695 120.200 0.039 0.000 2.112 285 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 285 E C -0.506 176.108 176.600 0.023 0.000 0.979 285 E CA 0.991 57.405 56.400 0.023 0.000 0.814 285 E CB 0.305 30.015 29.700 0.018 0.000 0.762 285 E HN 0.678 nan 8.360 nan 0.000 0.460 286 D N 0.522 120.940 120.400 0.031 0.000 2.404 286 D HA 0.207 4.846 4.640 -0.001 0.000 0.267 286 D C -1.547 174.781 176.300 0.047 0.000 1.194 286 D CA -0.461 53.562 54.000 0.038 0.000 0.910 286 D CB 0.620 41.447 40.800 0.045 0.000 1.090 286 D HN -0.209 nan 8.370 nan 0.000 0.511 287 V N 3.159 123.087 119.914 0.023 0.000 2.760 287 V HA 0.642 4.761 4.120 -0.001 0.000 0.309 287 V C -1.374 174.695 176.094 -0.041 0.000 1.077 287 V CA -0.651 61.644 62.300 -0.008 0.000 0.910 287 V CB 2.021 33.833 31.823 -0.018 0.000 1.008 287 V HN 0.517 nan 8.190 nan 0.000 0.424 288 E N 4.616 124.758 120.200 -0.096 0.000 2.256 288 E HA 0.865 5.214 4.350 -0.001 0.000 0.267 288 E C -0.449 175.986 176.600 -0.275 0.000 0.892 288 E CA -0.856 55.446 56.400 -0.164 0.000 0.775 288 E CB 2.444 32.072 29.700 -0.121 0.000 1.207 288 E HN 0.934 nan 8.360 nan 0.000 0.420 289 G N 1.419 109.998 108.800 -0.368 0.000 2.612 289 G HA2 0.505 4.464 3.960 -0.001 0.000 0.298 289 G HA3 0.505 4.464 3.960 -0.001 0.000 0.298 289 G C -1.386 173.168 174.900 -0.577 0.000 1.336 289 G CA -0.550 44.340 45.100 -0.349 0.000 0.953 289 G HN 0.537 nan 8.290 nan 0.000 0.482 290 H N -0.331 118.720 119.070 -0.031 0.000 2.771 290 H HA 0.480 5.035 4.556 -0.001 0.000 0.361 290 H C -1.141 174.185 175.328 -0.004 0.000 1.108 290 H CA -0.451 55.587 56.048 -0.016 0.000 1.201 290 H CB 2.414 32.163 29.762 -0.022 0.000 1.681 290 H HN 0.315 nan 8.280 nan 0.000 0.534 291 V N 3.967 123.953 119.914 0.119 0.000 2.417 291 V HA 0.158 4.278 4.120 -0.001 0.000 0.291 291 V C -0.320 175.814 176.094 0.067 0.000 1.024 291 V CA -0.766 61.581 62.300 0.077 0.000 0.861 291 V CB 1.574 33.431 31.823 0.057 0.000 0.985 291 V HN 0.372 nan 8.190 nan 0.000 0.436 292 L N 8.327 129.578 121.223 0.046 0.000 2.259 292 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 292 L C -2.293 174.592 176.870 0.025 0.000 1.051 292 L CA -1.691 53.165 54.840 0.027 0.000 0.824 292 L CB 0.764 42.828 42.059 0.009 0.000 1.206 292 L HN 0.408 nan 8.230 nan 0.000 0.429 293 P HA 0.240 nan 4.420 nan 0.000 0.268 293 P C 0.813 178.126 177.300 0.022 0.000 1.205 293 P CA 0.225 63.340 63.100 0.024 0.000 0.771 293 P CB 0.807 32.519 31.700 0.021 0.000 0.858 294 G N 0.804 109.622 108.800 0.029 0.000 2.136 294 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.242 294 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.242 294 G C -0.141 174.783 174.900 0.041 0.000 0.989 294 G CA -0.072 45.047 45.100 0.032 0.000 0.682 294 G HN 0.708 nan 8.290 nan 0.000 0.522 295 c N -0.857 117.769 118.600 0.043 0.000 2.783 295 c HA 0.898 5.468 4.570 -0.001 0.000 0.312 295 c C 1.220 175.342 174.090 0.053 0.000 1.182 295 c CA -0.225 56.134 56.329 0.051 0.000 1.432 295 c CB 1.421 43.946 42.510 0.025 0.000 1.933 295 c HN 0.776 nan 8.230 nan 0.000 0.473 296 G N 0.118 108.966 108.800 0.080 0.000 3.227 296 G HA2 0.254 4.213 3.960 -0.001 0.000 0.171 296 G HA3 0.254 4.213 3.960 -0.001 0.000 0.171 296 G C 0.682 175.575 174.900 -0.012 0.000 1.463 296 G CA 0.391 45.518 45.100 0.045 0.000 1.016 296 G HN 0.865 nan 8.290 nan 0.000 0.594 297 H N -1.030 117.885 119.070 -0.258 0.000 2.436 297 H HA 0.056 4.612 4.556 -0.001 0.000 0.294 297 H C 0.609 175.701 175.328 -0.394 0.000 1.048 297 H CA 0.463 56.221 56.048 -0.484 0.000 1.353 297 H CB 0.000 29.201 29.762 -0.936 0.000 1.414 297 H HN 0.385 nan 8.280 nan 0.000 0.536 298 W N 1.972 123.299 121.300 0.045 0.000 1.603 298 W HA 0.252 4.912 4.660 -0.001 0.000 0.392 298 W C 0.657 177.100 176.519 -0.126 0.000 0.661 298 W CA -0.474 56.884 57.345 0.022 0.000 2.021 298 W CB -0.115 29.531 29.460 0.310 0.000 1.759 298 W HN 0.131 nan 8.180 nan 0.000 0.334 299 L N 1.880 122.987 121.223 -0.194 0.000 2.013 299 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 299 L C -0.134 176.628 176.870 -0.179 0.000 1.073 299 L CA 1.578 56.302 54.840 -0.193 0.000 0.753 299 L CB -1.805 40.095 42.059 -0.265 0.000 0.890 299 L HN 0.046 nan 8.230 nan 0.000 0.432 300 P HA -0.151 nan 4.420 nan 0.000 0.219 300 P C 1.109 178.277 177.300 -0.220 0.000 1.146 300 P CA 1.387 64.335 63.100 -0.253 0.000 0.808 300 P CB 0.147 31.581 31.700 -0.444 0.000 0.779 301 E N -1.170 118.918 120.200 -0.187 0.000 2.206 301 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 301 E C 1.878 178.343 176.600 -0.225 0.000 0.935 301 E CA 0.285 56.519 56.400 -0.277 0.000 0.875 301 E CB -0.186 29.225 29.700 -0.482 0.000 0.841 301 E HN 0.252 nan 8.360 nan 0.000 0.477 302 E N -0.488 119.661 120.200 -0.085 0.000 2.152 302 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 302 E C 0.100 176.676 176.600 -0.039 0.000 0.983 302 E CA 0.672 57.062 56.400 -0.017 0.000 0.818 302 E CB 0.263 30.034 29.700 0.117 0.000 0.758 302 E HN 0.161 nan 8.360 nan 0.000 0.467 303 c N 0.307 118.873 118.600 -0.057 0.000 3.370 303 c HA 0.462 5.031 4.570 -0.001 0.000 0.190 303 c C 1.378 175.427 174.090 -0.070 0.000 1.647 303 c CA -0.817 55.481 56.329 -0.053 0.000 1.277 303 c CB -0.170 42.320 42.510 -0.033 0.000 2.037 303 c HN 0.395 nan 8.230 nan 0.000 0.537 304 A N 1.423 124.188 122.820 -0.092 0.000 1.873 304 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 304 A C 2.331 179.875 177.584 -0.066 0.000 1.193 304 A CA 2.479 54.456 52.037 -0.100 0.000 0.629 304 A CB -0.629 18.288 19.000 -0.137 0.000 0.826 304 A HN 0.845 nan 8.150 nan 0.000 0.447 305 A N 0.089 122.875 122.820 -0.057 0.000 1.845 305 A HA -0.032 4.288 4.320 -0.001 0.000 0.215 305 A C 0.379 177.943 177.584 -0.033 0.000 1.195 305 A CA 1.901 53.915 52.037 -0.039 0.000 0.616 305 A CB -1.775 17.205 19.000 -0.034 0.000 0.832 305 A HN 0.473 nan 8.150 nan 0.000 0.443 306 P HA -0.171 nan 4.420 nan 0.000 0.215 306 P C 1.908 179.182 177.300 -0.043 0.000 1.157 306 P CA 1.383 64.458 63.100 -0.042 0.000 0.863 306 P CB -0.239 31.436 31.700 -0.042 0.000 0.787 307 M N -0.485 119.093 119.600 -0.038 0.000 2.065 307 M HA -0.214 4.266 4.480 -0.001 0.000 0.259 307 M C 1.765 178.066 176.300 0.001 0.000 1.069 307 M CA 2.031 57.317 55.300 -0.024 0.000 1.110 307 M CB -0.756 31.825 32.600 -0.031 0.000 1.328 307 M HN -0.078 nan 8.290 nan 0.000 0.405 308 N N -0.493 118.208 118.700 0.001 0.000 2.061 308 N HA -0.258 4.481 4.740 -0.001 0.000 0.193 308 N C 1.792 177.315 175.510 0.023 0.000 1.030 308 N CA 1.466 54.528 53.050 0.020 0.000 0.856 308 N CB -0.251 38.240 38.487 0.006 0.000 1.023 308 N HN 0.215 nan 8.380 nan 0.000 0.424 309 R N 1.740 122.244 120.500 0.006 0.000 2.083 309 R HA -0.041 4.298 4.340 -0.001 0.000 0.237 309 R C 1.974 178.283 176.300 0.015 0.000 1.137 309 R CA 1.332 57.438 56.100 0.009 0.000 0.951 309 R CB -0.858 29.435 30.300 -0.010 0.000 0.851 309 R HN 0.235 nan 8.270 nan 0.000 0.434 310 L N -0.444 120.770 121.223 -0.015 0.000 2.046 310 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 310 L C 2.399 179.310 176.870 0.068 0.000 1.077 310 L CA 1.179 56.006 54.840 -0.021 0.000 0.747 310 L CB -0.502 41.491 42.059 -0.111 0.000 0.896 310 L HN 0.038 nan 8.230 nan 0.000 0.432 311 V N 0.155 120.106 119.914 0.062 0.000 2.261 311 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 311 V C 2.323 178.484 176.094 0.111 0.000 1.047 311 V CA 1.940 64.296 62.300 0.093 0.000 1.015 311 V CB -0.302 31.552 31.823 0.052 0.000 0.642 311 V HN 0.297 nan 8.190 nan 0.000 0.446 312 I N 0.146 120.767 120.570 0.085 0.000 2.163 312 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 312 I C 2.291 178.490 176.117 0.137 0.000 1.085 312 I CA 1.745 63.110 61.300 0.109 0.000 1.347 312 I CB -0.519 37.544 38.000 0.105 0.000 1.044 312 I HN 0.333 nan 8.210 nan 0.000 0.408 313 D N 0.492 120.965 120.400 0.121 0.000 2.097 313 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 313 D C 1.921 178.311 176.300 0.149 0.000 0.984 313 D CA 1.223 55.294 54.000 0.118 0.000 0.826 313 D CB -0.414 40.442 40.800 0.094 0.000 0.973 313 D HN 0.233 nan 8.370 nan 0.000 0.460 314 F N 1.333 121.307 119.950 0.041 0.000 2.095 314 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 314 F C 2.075 177.899 175.800 0.039 0.000 1.104 314 F CA 1.197 59.222 58.000 0.042 0.000 1.232 314 F CB -0.272 38.751 39.000 0.039 0.000 0.987 314 F HN -0.104 nan 8.300 nan 0.000 0.475 315 L N -0.907 120.326 121.223 0.017 0.000 2.217 315 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 315 L C 2.177 179.113 176.870 0.110 0.000 1.107 315 L CA 1.097 55.885 54.840 -0.086 0.000 0.783 315 L CB -0.730 41.202 42.059 -0.212 0.000 0.919 315 L HN 0.045 nan 8.230 nan 0.000 0.442 316 S N -0.943 114.857 115.700 0.167 0.000 2.562 316 S HA 0.059 4.528 4.470 -0.001 0.000 0.221 316 S C 1.045 175.672 174.600 0.046 0.000 0.975 316 S CA 0.100 58.410 58.200 0.183 0.000 0.918 316 S CB -0.048 63.243 63.200 0.152 0.000 0.772 316 S HN 0.283 nan 8.310 nan 0.000 0.531 317 R N 0.000 120.482 120.500 -0.030 0.000 2.786 317 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 317 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 317 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535