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 3d3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITQXXXXLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 K N 1.092 121.478 120.400 -0.022 0.000 2.143 2 K HA 0.512 4.832 4.320 -0.000 0.000 0.272 2 K C -0.137 176.431 176.600 -0.053 0.000 1.001 2 K CA -0.436 55.828 56.287 -0.039 0.000 0.915 2 K CB 0.941 33.409 32.500 -0.053 0.000 1.047 2 K HN 0.389 nan 8.250 nan 0.000 0.458 3 I N 3.109 123.641 120.570 -0.062 0.000 2.321 3 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 3 I C 0.055 176.068 176.117 -0.173 0.000 0.998 3 I CA -0.774 60.471 61.300 -0.091 0.000 1.227 3 I CB 0.855 38.833 38.000 -0.037 0.000 1.368 3 I HN 0.295 nan 8.210 nan 0.000 0.466 4 N N 4.436 122.985 118.700 -0.251 0.000 2.444 4 N HA 0.235 4.975 4.740 -0.000 0.000 0.271 4 N C -0.472 174.685 175.510 -0.589 0.000 1.069 4 N CA -0.112 52.657 53.050 -0.467 0.000 0.965 4 N CB 1.409 39.557 38.487 -0.566 0.000 1.092 4 N HN 0.400 nan 8.380 nan 0.000 0.476 5 S N 2.328 117.667 115.700 -0.603 0.000 2.433 5 S HA 0.546 5.016 4.470 -0.000 0.000 0.310 5 S C -0.561 173.711 174.600 -0.547 0.000 1.097 5 S CA -0.540 57.397 58.200 -0.438 0.000 1.103 5 S CB 0.189 63.247 63.200 -0.237 0.000 0.992 5 S HN 0.293 nan 8.310 nan 0.000 0.469 6 F N 1.698 121.559 119.950 -0.148 0.000 2.575 6 F HA 0.518 5.044 4.527 -0.000 0.000 0.330 6 F C 0.724 176.405 175.800 -0.200 0.000 1.056 6 F CA -1.096 56.808 58.000 -0.160 0.000 0.964 6 F CB 1.202 40.066 39.000 -0.226 0.000 1.258 6 F HN 0.337 nan 8.300 nan 0.000 0.484 7 N N 0.139 118.895 118.700 0.093 0.000 2.370 7 N HA 0.097 4.837 4.740 -0.000 0.000 0.303 7 N C 0.307 175.831 175.510 0.022 0.000 1.103 7 N CA -0.510 52.567 53.050 0.044 0.000 0.848 7 N CB 1.481 40.017 38.487 0.081 0.000 1.235 7 N HN 0.679 nan 8.380 nan 0.000 0.496 8 Y N 2.710 122.969 120.300 -0.068 0.000 2.256 8 Y HA -0.216 4.334 4.550 -0.001 0.000 0.288 8 Y C 1.528 177.572 175.900 0.241 0.000 1.155 8 Y CA 1.969 60.100 58.100 0.053 0.000 1.203 8 Y CB 0.021 38.536 38.460 0.091 0.000 0.980 8 Y HN 0.625 nan 8.280 nan 0.000 0.530 9 N N -0.924 117.888 118.700 0.186 0.000 2.383 9 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 9 N C -0.752 174.810 175.510 0.088 0.000 1.141 9 N CA 0.312 53.433 53.050 0.119 0.000 0.851 9 N CB -0.526 38.047 38.487 0.144 0.000 0.976 9 N HN 0.067 nan 8.380 nan 0.000 0.465 10 D N 2.729 123.204 120.400 0.125 0.000 2.458 10 D HA 0.067 4.707 4.640 -0.000 0.000 0.243 10 D C -1.973 174.367 176.300 0.067 0.000 1.146 10 D CA -1.096 52.985 54.000 0.135 0.000 0.877 10 D CB 0.591 41.543 40.800 0.253 0.000 1.176 10 D HN 0.283 nan 8.370 nan 0.000 0.461 11 P HA -0.038 nan 4.420 nan 0.000 0.269 11 P C -0.267 176.990 177.300 -0.071 0.000 1.215 11 P CA -0.389 62.704 63.100 -0.013 0.000 0.780 11 P CB 0.650 32.355 31.700 0.009 0.000 0.898 12 V N 3.317 123.150 119.914 -0.134 0.000 2.529 12 V HA -0.069 4.051 4.120 -0.000 0.000 0.292 12 V C 1.544 177.579 176.094 -0.097 0.000 1.028 12 V CA 0.712 62.883 62.300 -0.215 0.000 1.074 12 V CB -0.401 31.245 31.823 -0.295 0.000 0.958 12 V HN 0.738 nan 8.190 nan 0.000 0.481 13 N N 1.616 120.272 118.700 -0.074 0.000 2.177 13 N HA 0.085 4.825 4.740 -0.000 0.000 0.218 13 N C 0.202 175.723 175.510 0.020 0.000 1.182 13 N CA -0.069 52.973 53.050 -0.012 0.000 0.882 13 N CB 0.250 38.745 38.487 0.013 0.000 1.052 13 N HN 0.600 nan 8.380 nan 0.000 0.519 14 D N -0.490 119.943 120.400 0.056 0.000 3.077 14 D HA -0.218 4.422 4.640 -0.000 0.000 0.217 14 D C 0.744 177.167 176.300 0.204 0.000 1.162 14 D CA 0.917 55.041 54.000 0.208 0.000 0.943 14 D CB -0.651 40.201 40.800 0.086 0.000 1.122 14 D HN 0.590 nan 8.370 nan 0.000 0.413 15 R N -1.108 119.481 120.500 0.148 0.000 3.007 15 R HA 0.114 4.454 4.340 -0.000 0.000 0.162 15 R C 2.231 178.676 176.300 0.242 0.000 1.083 15 R CA 0.985 57.187 56.100 0.172 0.000 1.093 15 R CB -0.304 30.056 30.300 0.100 0.000 1.305 15 R HN 0.185 nan 8.270 nan 0.000 0.511 16 T N -1.255 113.383 114.554 0.139 0.000 3.014 16 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 16 T C 0.756 175.395 174.700 -0.101 0.000 1.060 16 T CA 0.113 62.230 62.100 0.028 0.000 1.040 16 T CB 0.320 69.243 68.868 0.093 0.000 0.971 16 T HN -0.039 nan 8.240 nan 0.000 0.497 17 I N 2.636 123.152 120.570 -0.090 0.000 2.439 17 I HA 0.587 4.757 4.170 -0.000 0.000 0.285 17 I C -1.196 174.752 176.117 -0.282 0.000 1.021 17 I CA -1.272 59.829 61.300 -0.333 0.000 1.091 17 I CB 1.782 39.517 38.000 -0.442 0.000 1.242 17 I HN 0.165 nan 8.210 nan 0.000 0.439 18 L N 3.867 124.866 121.223 -0.373 0.000 2.963 18 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 18 L C -1.737 174.783 176.870 -0.584 0.000 1.078 18 L CA -1.048 53.493 54.840 -0.499 0.000 0.970 18 L CB 0.526 42.431 42.059 -0.257 0.000 1.564 18 L HN 0.200 nan 8.230 nan 0.000 0.381 19 Y N 0.764 120.936 120.300 -0.214 0.000 2.342 19 Y HA 0.821 5.370 4.550 -0.000 0.000 0.334 19 Y C -0.052 175.833 175.900 -0.025 0.000 1.067 19 Y CA -0.631 57.404 58.100 -0.109 0.000 1.128 19 Y CB 1.336 39.722 38.460 -0.123 0.000 1.200 19 Y HN 0.355 nan 8.280 nan 0.000 0.464 20 I N 3.131 123.836 120.570 0.225 0.000 2.608 20 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 20 I C -0.574 175.599 176.117 0.094 0.000 1.049 20 I CA -1.161 60.211 61.300 0.120 0.000 1.063 20 I CB 2.285 40.262 38.000 -0.038 0.000 1.248 20 I HN 0.457 nan 8.210 nan 0.000 0.424 21 K N 7.431 127.734 120.400 -0.162 0.000 2.473 21 K HA 0.488 4.807 4.320 -0.000 0.000 0.246 21 K C -2.721 173.773 176.600 -0.177 0.000 1.011 21 K CA -1.533 54.504 56.287 -0.416 0.000 0.984 21 K CB 1.367 33.213 32.500 -1.090 0.000 1.250 21 K HN 0.164 nan 8.250 nan 0.000 0.454 22 P HA 0.060 nan 4.420 nan 0.000 0.273 22 P C -0.118 177.168 177.300 -0.024 0.000 1.250 22 P CA -0.321 62.778 63.100 -0.001 0.000 0.793 22 P CB 0.590 32.325 31.700 0.058 0.000 1.011 23 G N -0.298 108.497 108.800 -0.009 0.000 2.441 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.243 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.243 23 G C 0.871 175.776 174.900 0.009 0.000 1.281 23 G CA 0.178 45.273 45.100 -0.007 0.000 0.854 23 G HN 0.874 nan 8.290 nan 0.000 0.560 24 G N -0.556 108.245 108.800 0.002 0.000 2.143 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 24 G C 0.369 175.282 174.900 0.021 0.000 0.991 24 G CA 0.462 45.572 45.100 0.017 0.000 0.689 24 G HN 0.968 nan 8.290 nan 0.000 0.522 25 C N -1.425 117.875 119.300 -0.001 0.000 2.848 25 C HA 0.761 5.221 4.460 -0.000 0.000 0.317 25 C C 0.986 175.930 174.990 -0.078 0.000 1.260 25 C CA -0.466 58.558 59.018 0.011 0.000 1.656 25 C CB 2.044 29.840 27.740 0.094 0.000 2.174 25 C HN 0.482 nan 8.230 nan 0.000 0.479 26 Q N -0.299 119.443 119.800 -0.096 0.000 2.245 26 Q HA 0.234 4.574 4.340 -0.000 0.000 0.236 26 Q C 0.010 175.857 176.000 -0.255 0.000 0.842 26 Q CA 0.502 56.214 55.803 -0.152 0.000 0.945 26 Q CB 0.491 29.178 28.738 -0.085 0.000 1.122 26 Q HN 0.715 nan 8.270 nan 0.000 0.506 27 E N -0.620 119.373 120.200 -0.346 0.000 2.264 27 E HA 0.471 4.821 4.350 -0.000 0.000 0.260 27 E C -0.986 175.133 176.600 -0.803 0.000 0.961 27 E CA -0.849 55.244 56.400 -0.512 0.000 0.834 27 E CB 1.266 30.618 29.700 -0.579 0.000 1.230 27 E HN -0.069 nan 8.360 nan 0.000 0.412 28 F N 0.787 120.385 119.950 -0.586 0.000 2.443 28 F HA 0.368 4.894 4.527 -0.000 0.000 0.335 28 F C -0.633 174.862 175.800 -0.509 0.000 1.104 28 F CA -0.451 57.290 58.000 -0.431 0.000 1.013 28 F CB 0.828 39.656 39.000 -0.287 0.000 1.136 28 F HN 0.298 nan 8.300 nan 0.000 0.470 29 Y N 1.196 121.640 120.300 0.239 0.000 2.446 29 Y HA 0.349 4.899 4.550 -0.001 0.000 0.345 29 Y C -0.030 176.046 175.900 0.294 0.000 0.984 29 Y CA -1.508 56.733 58.100 0.235 0.000 1.058 29 Y CB 1.437 39.990 38.460 0.155 0.000 1.220 29 Y HN 0.394 nan 8.280 nan 0.000 0.455 30 K N 1.803 122.480 120.400 0.462 0.000 2.447 30 K HA 0.322 4.642 4.320 -0.000 0.000 0.281 30 K C -0.731 175.809 176.600 -0.100 0.000 1.031 30 K CA 0.336 56.646 56.287 0.037 0.000 1.019 30 K CB 0.296 32.731 32.500 -0.108 0.000 0.918 30 K HN 0.743 nan 8.250 nan 0.000 0.476 31 S N 3.070 118.540 115.700 -0.383 0.000 2.568 31 S HA 0.587 5.056 4.470 -0.000 0.000 0.293 31 S C -1.267 173.021 174.600 -0.520 0.000 1.089 31 S CA -0.714 57.372 58.200 -0.191 0.000 0.945 31 S CB 0.803 64.061 63.200 0.097 0.000 1.077 31 S HN 0.427 nan 8.310 nan 0.000 0.485 32 F N 1.684 121.694 119.950 0.099 0.000 2.529 32 F HA 0.423 4.950 4.527 -0.000 0.000 0.320 32 F C 0.391 175.924 175.800 -0.445 0.000 1.118 32 F CA -0.994 56.796 58.000 -0.350 0.000 0.915 32 F CB 1.092 39.797 39.000 -0.491 0.000 1.161 32 F HN 0.419 nan 8.300 nan 0.000 0.445 33 N N 3.861 122.046 118.700 -0.858 0.000 2.968 33 N HA 0.096 4.835 4.740 -0.000 0.000 0.271 33 N C 1.057 176.348 175.510 -0.365 0.000 1.174 33 N CA 0.121 52.379 53.050 -1.320 0.000 1.096 33 N CB 0.037 37.466 38.487 -1.762 0.000 1.403 33 N HN 0.841 nan 8.380 nan 0.000 0.522 34 I N 1.837 122.266 120.570 -0.234 0.000 2.248 34 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 34 I C 0.561 176.542 176.117 -0.225 0.000 1.107 34 I CA 1.224 62.418 61.300 -0.178 0.000 1.373 34 I CB 0.116 37.846 38.000 -0.450 0.000 1.055 34 I HN 0.604 nan 8.210 nan 0.000 0.418 35 M N -1.810 117.642 119.600 -0.247 0.000 2.833 35 M HA 0.355 4.834 4.480 -0.000 0.000 0.270 35 M C -0.467 175.749 176.300 -0.141 0.000 1.209 35 M CA -1.167 54.044 55.300 -0.149 0.000 0.826 35 M CB 0.985 33.547 32.600 -0.063 0.000 1.657 35 M HN -0.387 nan 8.290 nan 0.000 0.492 36 K N 2.290 122.645 120.400 -0.074 0.000 2.438 36 K HA -0.017 4.303 4.320 -0.000 0.000 0.270 36 K C -0.066 176.537 176.600 0.006 0.000 1.095 36 K CA 1.500 57.766 56.287 -0.035 0.000 1.174 36 K CB -0.530 31.960 32.500 -0.016 0.000 0.830 36 K HN 0.823 nan 8.250 nan 0.000 0.487 37 N N 1.849 120.583 118.700 0.057 0.000 2.778 37 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 37 N C -0.774 174.859 175.510 0.205 0.000 1.069 37 N CA 1.489 54.641 53.050 0.170 0.000 0.831 37 N CB -1.234 37.326 38.487 0.122 0.000 1.142 37 N HN 0.560 nan 8.380 nan 0.000 0.573 38 I N -0.024 120.579 120.570 0.056 0.000 2.406 38 I HA 0.357 4.526 4.170 -0.000 0.000 0.290 38 I C -0.462 175.597 176.117 -0.097 0.000 0.999 38 I CA -0.634 60.716 61.300 0.084 0.000 1.124 38 I CB 0.953 38.992 38.000 0.066 0.000 1.289 38 I HN -0.102 nan 8.210 nan 0.000 0.441 39 W N 6.476 127.808 121.300 0.052 0.000 2.736 39 W HA 0.637 5.296 4.660 -0.000 0.000 0.335 39 W C -0.601 175.970 176.519 0.087 0.000 1.059 39 W CA -0.374 57.003 57.345 0.054 0.000 1.226 39 W CB 1.475 30.963 29.460 0.047 0.000 1.416 39 W HN 0.139 nan 8.180 nan 0.000 0.505 40 I N 4.182 124.946 120.570 0.324 0.000 2.378 40 I HA 0.383 4.552 4.170 -0.000 0.000 0.291 40 I C -0.458 175.913 176.117 0.422 0.000 0.992 40 I CA -0.841 60.647 61.300 0.312 0.000 1.154 40 I CB 1.038 39.150 38.000 0.185 0.000 1.315 40 I HN 0.189 nan 8.210 nan 0.000 0.448 41 I N 8.230 129.033 120.570 0.388 0.000 2.405 41 I HA 0.272 4.441 4.170 -0.000 0.000 0.280 41 I C -2.206 174.129 176.117 0.364 0.000 1.027 41 I CA -1.734 59.770 61.300 0.341 0.000 1.161 41 I CB 1.327 39.436 38.000 0.181 0.000 1.300 41 I HN 0.275 nan 8.210 nan 0.000 0.463 42 P HA 0.089 nan 4.420 nan 0.000 0.235 42 P C -0.693 176.626 177.300 0.032 0.000 1.720 42 P CA 0.468 63.826 63.100 0.431 0.000 1.003 42 P CB -0.034 31.958 31.700 0.487 0.000 1.968 43 E N 0.920 121.039 120.200 -0.135 0.000 2.383 43 E HA 0.319 4.668 4.350 -0.000 0.000 0.275 43 E C -0.070 176.328 176.600 -0.335 0.000 0.918 43 E CA -0.999 55.226 56.400 -0.292 0.000 0.764 43 E CB 1.741 31.172 29.700 -0.448 0.000 1.252 43 E HN 0.059 nan 8.360 nan 0.000 0.449 44 R N 1.513 121.822 120.500 -0.318 0.000 2.698 44 R HA 0.059 4.398 4.340 -0.000 0.000 0.266 44 R C 0.392 176.641 176.300 -0.085 0.000 1.026 44 R CA -0.100 55.896 56.100 -0.173 0.000 1.102 44 R CB -0.062 30.153 30.300 -0.142 0.000 0.978 44 R HN 0.389 nan 8.270 nan 0.000 0.436 45 N N 2.750 121.488 118.700 0.062 0.000 2.448 45 N HA -0.015 4.724 4.740 -0.000 0.000 0.250 45 N C 0.999 176.636 175.510 0.212 0.000 1.136 45 N CA -0.041 53.060 53.050 0.084 0.000 0.953 45 N CB 0.669 39.212 38.487 0.093 0.000 1.251 45 N HN 0.416 nan 8.380 nan 0.000 0.502 46 V N 2.175 122.172 119.914 0.138 0.000 3.129 46 V HA 0.172 4.292 4.120 -0.000 0.000 0.259 46 V C 1.238 177.429 176.094 0.162 0.000 1.116 46 V CA 0.140 62.563 62.300 0.205 0.000 1.127 46 V CB -0.638 31.234 31.823 0.081 0.000 0.742 46 V HN 0.427 nan 8.190 nan 0.000 0.474 47 I N 3.318 123.954 120.570 0.109 0.000 3.015 47 I HA 0.162 4.332 4.170 -0.000 0.000 0.309 47 I C 1.506 177.673 176.117 0.082 0.000 1.229 47 I CA 1.671 63.022 61.300 0.085 0.000 1.430 47 I CB -0.702 37.339 38.000 0.069 0.000 1.347 47 I HN 0.569 nan 8.210 nan 0.000 0.544 48 G N 3.802 112.645 108.800 0.071 0.000 2.295 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.287 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.287 48 G C 0.168 175.110 174.900 0.070 0.000 1.055 48 G CA 0.479 45.616 45.100 0.061 0.000 0.922 48 G HN 0.960 nan 8.290 nan 0.000 0.503 49 T N -3.895 110.720 114.554 0.101 0.000 2.604 49 T HA 0.866 5.215 4.350 -0.000 0.000 0.267 49 T C -0.316 174.463 174.700 0.131 0.000 0.923 49 T CA 0.182 62.358 62.100 0.126 0.000 1.077 49 T CB 2.731 71.742 68.868 0.239 0.000 1.392 49 T HN 0.714 nan 8.240 nan 0.000 0.531 50 T N 1.532 116.191 114.554 0.176 0.000 3.097 50 T HA 0.473 4.823 4.350 -0.000 0.000 0.332 50 T C -2.408 172.426 174.700 0.223 0.000 1.269 50 T CA -0.815 61.373 62.100 0.146 0.000 1.076 50 T CB 1.814 70.737 68.868 0.092 0.000 1.209 50 T HN 0.328 nan 8.240 nan 0.000 0.474 51 P HA -0.201 nan 4.420 nan 0.000 0.218 51 P C 1.524 179.020 177.300 0.327 0.000 1.152 51 P CA 1.301 64.517 63.100 0.194 0.000 0.857 51 P CB 0.276 32.041 31.700 0.109 0.000 0.787 52 Q N -1.107 118.833 119.800 0.233 0.000 2.245 52 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 52 Q C 1.490 177.600 176.000 0.183 0.000 0.955 52 Q CA 1.043 56.977 55.803 0.219 0.000 0.870 52 Q CB -0.806 27.965 28.738 0.056 0.000 0.945 52 Q HN 0.373 nan 8.270 nan 0.000 0.461 53 D N -0.148 120.343 120.400 0.153 0.000 2.309 53 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 53 D C 1.081 177.369 176.300 -0.021 0.000 0.968 53 D CA 0.694 54.719 54.000 0.041 0.000 0.882 53 D CB -0.124 40.690 40.800 0.025 0.000 0.918 53 D HN 0.209 nan 8.370 nan 0.000 0.503 54 F N -0.052 119.920 119.950 0.037 0.000 2.754 54 F HA 0.041 4.568 4.527 -0.000 0.000 0.297 54 F C 1.321 177.055 175.800 -0.110 0.000 1.122 54 F CA 0.161 58.161 58.000 -0.001 0.000 1.400 54 F CB 0.185 39.147 39.000 -0.064 0.000 1.117 54 F HN -0.087 nan 8.300 nan 0.000 0.587 55 H N 0.819 119.928 119.070 0.065 0.000 2.562 55 H HA 0.169 4.725 4.556 -0.000 0.000 0.352 55 H C -2.051 173.138 175.328 -0.232 0.000 1.125 55 H CA -1.702 54.323 56.048 -0.040 0.000 1.379 55 H CB 0.708 30.450 29.762 -0.033 0.000 1.464 55 H HN -0.255 nan 8.280 nan 0.000 0.563 56 P HA 0.013 nan 4.420 nan 0.000 0.265 56 P C -1.896 175.243 177.300 -0.269 0.000 1.222 56 P CA -0.746 62.197 63.100 -0.263 0.000 0.767 56 P CB 0.402 32.046 31.700 -0.092 0.000 0.801 57 P HA -0.131 nan 4.420 nan 0.000 0.221 57 P C 1.263 178.476 177.300 -0.146 0.000 1.155 57 P CA 0.904 63.846 63.100 -0.265 0.000 0.812 57 P CB 0.017 31.529 31.700 -0.313 0.000 0.801 58 T N -0.016 114.459 114.554 -0.131 0.000 12.623 58 T HA -0.390 3.959 4.350 -0.000 0.000 0.419 58 T C 1.077 175.773 174.700 -0.005 0.000 1.441 58 T CA 4.267 66.347 62.100 -0.033 0.000 2.378 58 T CB -2.002 66.855 68.868 -0.018 0.000 2.840 58 T HN 0.525 nan 8.240 nan 0.000 0.770 59 S N 0.471 116.163 115.700 -0.013 0.000 3.587 59 S HA -0.228 4.242 4.470 -0.000 0.000 0.337 59 S C 0.968 175.576 174.600 0.013 0.000 1.119 59 S CA 1.818 60.017 58.200 -0.002 0.000 0.976 59 S CB -2.800 60.398 63.200 -0.003 0.000 0.922 59 S HN 1.904 nan 8.310 nan 0.000 0.503 60 L N -2.387 118.848 121.223 0.020 0.000 4.988 60 L HA -0.250 4.090 4.340 -0.000 0.000 0.439 60 L C 1.255 178.152 176.870 0.046 0.000 1.080 60 L CA 2.149 57.009 54.840 0.033 0.000 1.018 60 L CB -1.230 40.846 42.059 0.028 0.000 1.945 60 L HN 0.662 nan 8.230 nan 0.000 0.782 61 K N -0.042 120.386 120.400 0.046 0.000 2.681 61 K HA 0.177 4.497 4.320 -0.000 0.000 0.211 61 K C 0.386 177.036 176.600 0.082 0.000 1.075 61 K CA -0.372 55.950 56.287 0.058 0.000 1.141 61 K CB 0.108 32.636 32.500 0.046 0.000 0.896 61 K HN 0.165 nan 8.250 nan 0.000 0.470 62 N N 0.833 119.593 118.700 0.099 0.000 2.458 62 N HA 0.002 4.742 4.740 -0.000 0.000 0.258 62 N C 0.906 176.532 175.510 0.194 0.000 1.219 62 N CA 1.636 54.779 53.050 0.155 0.000 0.902 62 N CB 0.616 39.199 38.487 0.158 0.000 1.076 62 N HN 0.418 nan 8.380 nan 0.000 0.455 63 G N 2.295 111.217 108.800 0.204 0.000 2.143 63 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 63 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 63 G C 0.517 175.532 174.900 0.193 0.000 0.981 63 G CA 0.372 45.533 45.100 0.102 0.000 0.665 63 G HN 0.629 nan 8.290 nan 0.000 0.528 64 D N 0.208 120.705 120.400 0.161 0.000 2.214 64 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 64 D C 2.662 179.065 176.300 0.172 0.000 0.973 64 D CA 1.886 55.960 54.000 0.124 0.000 0.880 64 D CB -0.150 40.697 40.800 0.078 0.000 1.031 64 D HN 0.632 nan 8.370 nan 0.000 0.468 65 S N -1.201 114.607 115.700 0.181 0.000 2.554 65 S HA 0.200 4.670 4.470 -0.000 0.000 0.227 65 S C 0.669 175.414 174.600 0.241 0.000 1.050 65 S CA -0.212 58.094 58.200 0.178 0.000 0.927 65 S CB 0.531 63.785 63.200 0.089 0.000 0.859 65 S HN 0.147 nan 8.310 nan 0.000 0.494 66 S N 0.024 115.799 115.700 0.124 0.000 2.607 66 S HA 0.734 5.204 4.470 -0.000 0.000 0.273 66 S C -1.793 172.468 174.600 -0.566 0.000 1.148 66 S CA -0.713 57.356 58.200 -0.218 0.000 0.833 66 S CB 1.640 64.757 63.200 -0.139 0.000 1.130 66 S HN 0.313 nan 8.310 nan 0.000 0.470 67 Y N 0.953 120.435 120.300 -1.364 0.000 2.331 67 Y HA 0.622 5.171 4.550 -0.001 0.000 0.326 67 Y C -2.143 173.180 175.900 -0.961 0.000 1.020 67 Y CA -1.406 55.994 58.100 -1.166 0.000 1.136 67 Y CB 0.967 38.371 38.460 -1.761 0.000 1.157 67 Y HN 0.804 nan 8.280 nan 0.000 0.444 68 Y N 3.790 123.629 120.300 -0.769 0.000 2.420 68 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 68 Y C -0.255 175.223 175.900 -0.703 0.000 1.094 68 Y CA -0.660 57.069 58.100 -0.617 0.000 1.126 68 Y CB 1.763 40.009 38.460 -0.357 0.000 1.217 68 Y HN 0.527 nan 8.280 nan 0.000 0.462 69 D N 3.148 123.372 120.400 -0.292 0.000 2.492 69 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 69 D C -2.380 173.902 176.300 -0.031 0.000 1.345 69 D CA -1.309 52.561 54.000 -0.217 0.000 0.912 69 D CB 1.375 41.977 40.800 -0.330 0.000 1.526 69 D HN 0.214 nan 8.370 nan 0.000 0.505 70 P HA -0.107 nan 4.420 nan 0.000 0.220 70 P C 0.765 178.040 177.300 -0.041 0.000 1.148 70 P CA 0.807 63.893 63.100 -0.024 0.000 0.803 70 P CB 0.406 31.955 31.700 -0.253 0.000 0.782 71 N N -1.415 117.272 118.700 -0.022 0.000 2.309 71 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 71 N C 0.669 176.204 175.510 0.041 0.000 1.018 71 N CA -0.031 53.018 53.050 -0.001 0.000 0.876 71 N CB -0.634 37.864 38.487 0.018 0.000 0.972 71 N HN 0.133 nan 8.380 nan 0.000 0.434 72 Y N 2.060 122.328 120.300 -0.054 0.000 2.721 72 Y HA -0.063 4.487 4.550 -0.001 0.000 0.329 72 Y C 0.649 176.506 175.900 -0.073 0.000 1.211 72 Y CA -0.214 57.862 58.100 -0.040 0.000 1.512 72 Y CB -0.119 38.325 38.460 -0.026 0.000 1.249 72 Y HN 0.051 nan 8.280 nan 0.000 0.549 73 L N 5.393 126.278 121.223 -0.564 0.000 3.608 73 L HA -0.347 3.992 4.340 -0.000 0.000 0.422 73 L C 0.566 177.236 176.870 -0.333 0.000 1.260 73 L CA 0.403 54.882 54.840 -0.601 0.000 0.889 73 L CB -0.779 40.707 42.059 -0.954 0.000 1.821 73 L HN 0.717 nan 8.230 nan 0.000 0.884 74 Q N -0.920 118.761 119.800 -0.199 0.000 2.423 74 Q HA 0.183 4.523 4.340 -0.000 0.000 0.231 74 Q C 1.235 177.173 176.000 -0.104 0.000 0.894 74 Q CA 1.148 56.868 55.803 -0.138 0.000 0.938 74 Q CB 0.689 29.369 28.738 -0.096 0.000 1.079 74 Q HN 0.716 nan 8.270 nan 0.000 0.552 75 S N 0.333 115.976 115.700 -0.096 0.000 2.646 75 S HA 0.223 4.693 4.470 -0.000 0.000 0.276 75 S C 0.374 174.897 174.600 -0.129 0.000 1.222 75 S CA -0.535 57.622 58.200 -0.071 0.000 1.014 75 S CB 1.399 64.579 63.200 -0.034 0.000 0.991 75 S HN -0.128 nan 8.310 nan 0.000 0.533 76 D N 0.846 121.186 120.400 -0.099 0.000 2.182 76 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 76 D C 1.676 177.883 176.300 -0.155 0.000 0.986 76 D CA 1.432 55.323 54.000 -0.182 0.000 0.847 76 D CB -0.171 40.665 40.800 0.061 0.000 0.942 76 D HN 0.784 nan 8.370 nan 0.000 0.467 77 E N 0.978 121.147 120.200 -0.052 0.000 2.150 77 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 77 E C 1.556 178.138 176.600 -0.029 0.000 0.985 77 E CA 1.068 57.460 56.400 -0.014 0.000 0.814 77 E CB -0.038 29.672 29.700 0.015 0.000 0.752 77 E HN 0.338 nan 8.360 nan 0.000 0.466 78 E N -0.030 120.133 120.200 -0.062 0.000 2.158 78 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 78 E C 1.929 178.479 176.600 -0.083 0.000 0.982 78 E CA 0.710 57.082 56.400 -0.046 0.000 0.823 78 E CB 0.039 29.694 29.700 -0.075 0.000 0.766 78 E HN 0.223 nan 8.360 nan 0.000 0.468 79 K N 0.794 121.067 120.400 -0.211 0.000 2.097 79 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 79 K C 1.824 178.353 176.600 -0.118 0.000 1.050 79 K CA 1.405 57.527 56.287 -0.276 0.000 0.938 79 K CB -0.071 31.967 32.500 -0.771 0.000 0.718 79 K HN 0.017 nan 8.250 nan 0.000 0.442 80 D N 0.954 121.293 120.400 -0.103 0.000 2.144 80 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 80 D C 2.011 178.338 176.300 0.046 0.000 0.978 80 D CA 1.019 55.049 54.000 0.050 0.000 0.833 80 D CB 0.154 41.006 40.800 0.088 0.000 0.961 80 D HN 0.048 nan 8.370 nan 0.000 0.470 81 R N -0.904 119.628 120.500 0.053 0.000 2.080 81 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 81 R C 2.225 178.596 176.300 0.119 0.000 1.137 81 R CA 1.424 57.571 56.100 0.078 0.000 0.943 81 R CB -0.679 29.677 30.300 0.093 0.000 0.846 81 R HN 0.274 nan 8.270 nan 0.000 0.431 82 F N 1.344 121.291 119.950 -0.004 0.000 2.095 82 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 82 F C 1.944 177.765 175.800 0.035 0.000 1.104 82 F CA 1.473 59.484 58.000 0.017 0.000 1.232 82 F CB -0.634 38.359 39.000 -0.013 0.000 0.987 82 F HN 0.122 nan 8.300 nan 0.000 0.475 83 L N 1.047 122.258 121.223 -0.020 0.000 2.042 83 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 83 L C 2.302 179.087 176.870 -0.141 0.000 1.076 83 L CA 1.877 56.630 54.840 -0.145 0.000 0.749 83 L CB -0.980 41.008 42.059 -0.118 0.000 0.893 83 L HN 0.004 nan 8.230 nan 0.000 0.432 84 K N -0.225 120.134 120.400 -0.068 0.000 2.026 84 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 84 K C 2.206 178.785 176.600 -0.035 0.000 1.048 84 K CA 1.933 58.196 56.287 -0.041 0.000 0.929 84 K CB -0.593 31.903 32.500 -0.006 0.000 0.713 84 K HN 0.413 nan 8.250 nan 0.000 0.439 85 I N 0.841 121.385 120.570 -0.043 0.000 2.226 85 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 85 I C 2.315 178.426 176.117 -0.009 0.000 1.100 85 I CA 0.887 62.171 61.300 -0.025 0.000 1.374 85 I CB -0.323 37.655 38.000 -0.037 0.000 1.057 85 I HN -0.157 nan 8.210 nan 0.000 0.413 86 V N 0.466 120.309 119.914 -0.119 0.000 2.343 86 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 86 V C 2.503 178.694 176.094 0.162 0.000 1.051 86 V CA 2.441 64.765 62.300 0.039 0.000 1.036 86 V CB -1.057 30.653 31.823 -0.189 0.000 0.654 86 V HN 0.475 nan 8.190 nan 0.000 0.451 87 T N -0.331 114.230 114.554 0.012 0.000 2.720 87 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 87 T C 1.943 176.700 174.700 0.095 0.000 1.037 87 T CA 1.916 64.023 62.100 0.011 0.000 1.144 87 T CB -0.232 68.600 68.868 -0.060 0.000 0.864 87 T HN 0.459 nan 8.240 nan 0.000 0.444 88 K N 0.707 121.154 120.400 0.079 0.000 2.063 88 K HA -0.042 4.277 4.320 -0.000 0.000 0.208 88 K C 2.231 178.917 176.600 0.144 0.000 1.048 88 K CA 1.245 57.587 56.287 0.091 0.000 0.928 88 K CB -0.309 32.244 32.500 0.088 0.000 0.713 88 K HN 0.319 nan 8.250 nan 0.000 0.442 89 I N 0.137 120.828 120.570 0.200 0.000 2.315 89 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 89 I C 1.878 178.079 176.117 0.139 0.000 1.117 89 I CA 1.051 62.470 61.300 0.198 0.000 1.404 89 I CB -0.214 37.939 38.000 0.255 0.000 1.071 89 I HN 0.108 nan 8.210 nan 0.000 0.419 90 F N 1.211 121.179 119.950 0.030 0.000 2.171 90 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 90 F C 2.402 178.206 175.800 0.007 0.000 1.090 90 F CA 1.383 59.385 58.000 0.004 0.000 1.293 90 F CB -0.520 38.472 39.000 -0.013 0.000 1.013 90 F HN 0.117 nan 8.300 nan 0.000 0.486 91 N N -0.058 118.755 118.700 0.187 0.000 2.244 91 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 91 N C 2.017 177.568 175.510 0.069 0.000 1.016 91 N CA 0.796 53.902 53.050 0.092 0.000 0.866 91 N CB -0.317 38.197 38.487 0.045 0.000 0.980 91 N HN 0.290 nan 8.380 nan 0.000 0.430 92 R N 0.962 121.509 120.500 0.078 0.000 2.073 92 R HA 0.084 4.423 4.340 -0.000 0.000 0.229 92 R C 2.150 178.568 176.300 0.197 0.000 1.120 92 R CA 0.796 56.947 56.100 0.084 0.000 0.967 92 R CB -0.178 30.157 30.300 0.060 0.000 0.862 92 R HN 0.096 nan 8.270 nan 0.000 0.436 93 I N 1.059 121.716 120.570 0.145 0.000 2.315 93 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 93 I C 1.795 178.023 176.117 0.184 0.000 1.117 93 I CA 1.184 62.602 61.300 0.197 0.000 1.404 93 I CB -0.280 37.658 38.000 -0.102 0.000 1.071 93 I HN 0.280 nan 8.210 nan 0.000 0.419 94 N N 0.762 119.519 118.700 0.095 0.000 2.463 94 N HA -0.141 4.599 4.740 -0.000 0.000 0.181 94 N C 1.463 176.983 175.510 0.018 0.000 1.078 94 N CA 0.542 53.626 53.050 0.057 0.000 0.902 94 N CB -0.234 38.291 38.487 0.063 0.000 0.970 94 N HN 0.233 nan 8.380 nan 0.000 0.451 95 N N -0.175 118.533 118.700 0.012 0.000 2.494 95 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 95 N C -0.512 174.928 175.510 -0.115 0.000 1.076 95 N CA 0.322 53.347 53.050 -0.042 0.000 0.908 95 N CB 0.002 38.466 38.487 -0.038 0.000 0.967 95 N HN 0.189 nan 8.380 nan 0.000 0.449 96 N N 0.896 119.500 118.700 -0.160 0.000 2.362 96 N HA 0.128 4.868 4.740 -0.000 0.000 0.298 96 N C 1.211 176.614 175.510 -0.178 0.000 1.048 96 N CA -0.362 52.486 53.050 -0.335 0.000 0.858 96 N CB 1.651 39.556 38.487 -0.968 0.000 1.218 96 N HN -0.019 nan 8.380 nan 0.000 0.488 97 L N 1.783 122.913 121.223 -0.153 0.000 2.013 97 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 97 L C 2.170 179.034 176.870 -0.010 0.000 1.073 97 L CA 1.288 56.086 54.840 -0.069 0.000 0.753 97 L CB -0.426 41.592 42.059 -0.068 0.000 0.890 97 L HN 0.532 nan 8.230 nan 0.000 0.432 98 S N 0.015 115.710 115.700 -0.008 0.000 2.356 98 S HA -0.132 4.337 4.470 -0.000 0.000 0.223 98 S C 2.049 176.782 174.600 0.221 0.000 1.032 98 S CA 1.212 59.487 58.200 0.124 0.000 1.005 98 S CB -0.778 62.504 63.200 0.137 0.000 0.867 98 S HN 0.610 nan 8.310 nan 0.000 0.449 99 G N 1.368 110.298 108.800 0.216 0.000 2.440 99 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 99 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 99 G C 1.442 176.393 174.900 0.085 0.000 1.154 99 G CA 0.951 46.196 45.100 0.241 0.000 0.767 99 G HN 0.569 nan 8.290 nan 0.000 0.552 100 G N 0.889 109.727 108.800 0.064 0.000 2.422 100 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 100 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 100 G C 1.756 176.681 174.900 0.042 0.000 1.146 100 G CA 0.710 45.832 45.100 0.037 0.000 0.769 100 G HN 0.450 nan 8.290 nan 0.000 0.547 101 I N 0.031 120.651 120.570 0.084 0.000 2.315 101 I HA -0.105 4.064 4.170 -0.000 0.000 0.248 101 I C 2.535 178.722 176.117 0.116 0.000 1.117 101 I CA 0.408 61.787 61.300 0.133 0.000 1.404 101 I CB -0.111 38.007 38.000 0.196 0.000 1.071 101 I HN 0.182 nan 8.210 nan 0.000 0.419 102 L N 0.858 122.069 121.223 -0.020 0.000 2.017 102 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 102 L C 2.268 178.985 176.870 -0.256 0.000 1.073 102 L CA 1.919 56.482 54.840 -0.461 0.000 0.745 102 L CB -0.486 41.182 42.059 -0.652 0.000 0.894 102 L HN 0.123 nan 8.230 nan 0.000 0.432 103 L N -0.776 120.369 121.223 -0.130 0.000 2.093 103 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 103 L C 2.565 179.429 176.870 -0.010 0.000 1.085 103 L CA 1.246 56.053 54.840 -0.055 0.000 0.755 103 L CB -0.719 41.343 42.059 0.005 0.000 0.904 103 L HN 0.316 nan 8.230 nan 0.000 0.435 104 E N 0.584 120.786 120.200 0.004 0.000 2.077 104 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 104 E C 2.095 178.713 176.600 0.031 0.000 0.989 104 E CA 1.326 57.739 56.400 0.022 0.000 0.800 104 E CB 0.031 29.752 29.700 0.033 0.000 0.746 104 E HN 0.292 nan 8.360 nan 0.000 0.452 105 E N 0.126 120.347 120.200 0.036 0.000 2.077 105 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 105 E C 2.331 178.976 176.600 0.074 0.000 0.989 105 E CA 0.827 57.271 56.400 0.073 0.000 0.800 105 E CB -0.315 29.437 29.700 0.087 0.000 0.746 105 E HN 0.369 nan 8.360 nan 0.000 0.452 106 L N 1.352 122.585 121.223 0.015 0.000 2.083 106 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 106 L C 2.506 179.401 176.870 0.042 0.000 1.083 106 L CA 1.452 56.308 54.840 0.027 0.000 0.752 106 L CB -0.499 41.554 42.059 -0.010 0.000 0.899 106 L HN 0.122 nan 8.230 nan 0.000 0.433 107 S N -1.088 114.632 115.700 0.034 0.000 2.555 107 S HA -0.091 4.378 4.470 -0.000 0.000 0.230 107 S C 1.586 176.191 174.600 0.009 0.000 0.978 107 S CA 0.547 58.764 58.200 0.029 0.000 0.934 107 S CB -0.096 63.116 63.200 0.020 0.000 0.766 107 S HN 0.418 nan 8.310 nan 0.000 0.533 108 K N 0.412 120.819 120.400 0.011 0.000 2.402 108 K HA 0.399 4.719 4.320 -0.000 0.000 0.204 108 K C 0.609 177.176 176.600 -0.055 0.000 1.056 108 K CA 0.373 56.648 56.287 -0.020 0.000 1.069 108 K CB 0.617 33.118 32.500 0.001 0.000 0.888 108 K HN 0.342 nan 8.250 nan 0.000 0.546 109 A N 1.887 124.683 122.820 -0.039 0.000 3.019 109 A HA 0.115 4.435 4.320 -0.000 0.000 0.262 109 A C -0.637 176.866 177.584 -0.136 0.000 1.509 109 A CA -0.487 51.439 52.037 -0.185 0.000 1.159 109 A CB -0.788 18.187 19.000 -0.041 0.000 1.042 109 A HN 0.187 nan 8.150 nan 0.000 0.641 110 N N 2.011 120.675 118.700 -0.060 0.000 2.359 110 N HA 0.187 4.927 4.740 -0.000 0.000 0.261 110 N C -2.813 172.813 175.510 0.195 0.000 1.267 110 N CA -0.376 52.720 53.050 0.076 0.000 0.864 110 N CB -0.042 38.492 38.487 0.079 0.000 1.063 110 N HN 0.250 nan 8.380 nan 0.000 0.474 111 P HA -0.041 nan 4.420 nan 0.000 0.269 111 P C -0.547 176.909 177.300 0.260 0.000 1.209 111 P CA -0.050 63.172 63.100 0.204 0.000 0.776 111 P CB 0.262 32.052 31.700 0.150 0.000 0.876 112 Y N 2.799 123.153 120.300 0.090 0.000 2.497 112 Y HA 0.087 4.637 4.550 -0.000 0.000 0.334 112 Y C 0.445 176.263 175.900 -0.137 0.000 1.199 112 Y CA 0.171 58.111 58.100 -0.267 0.000 1.425 112 Y CB 0.158 38.572 38.460 -0.078 0.000 1.291 112 Y HN 0.186 nan 8.280 nan 0.000 0.562 113 L N 6.847 127.515 121.223 -0.926 0.000 2.391 113 L HA 0.401 4.741 4.340 -0.000 0.000 0.249 113 L C 0.510 177.261 176.870 -0.198 0.000 1.308 113 L CA 0.278 54.828 54.840 -0.484 0.000 1.209 113 L CB -1.140 40.538 42.059 -0.636 0.000 1.401 113 L HN 0.890 nan 8.230 nan 0.000 0.416 114 G N 1.291 110.114 108.800 0.039 0.000 2.350 114 G HA2 0.200 4.159 3.960 -0.000 0.000 0.304 114 G HA3 0.200 4.159 3.960 -0.000 0.000 0.304 114 G C -1.836 172.933 174.900 -0.218 0.000 1.421 114 G CA -0.767 44.390 45.100 0.096 0.000 0.934 114 G HN 0.489 nan 8.290 nan 0.000 0.632 115 N N -1.462 116.944 118.700 -0.489 0.000 3.243 115 N HA 0.450 5.190 4.740 -0.000 0.000 0.280 115 N C 0.245 175.323 175.510 -0.720 0.000 1.545 115 N CA -0.359 52.047 53.050 -1.073 0.000 0.854 115 N CB 0.555 38.907 38.487 -0.225 0.000 1.612 115 N HN 0.249 nan 8.380 nan 0.000 0.577 116 D N -0.616 119.518 120.400 -0.443 0.000 2.239 116 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 116 D C -0.271 175.864 176.300 -0.275 0.000 0.993 116 D CA 1.478 55.368 54.000 -0.183 0.000 0.874 116 D CB -0.396 40.361 40.800 -0.070 0.000 0.922 116 D HN 0.586 nan 8.370 nan 0.000 0.464 117 N N -0.151 118.317 118.700 -0.385 0.000 2.451 117 N HA 0.067 4.807 4.740 -0.000 0.000 0.264 117 N C -0.538 174.807 175.510 -0.275 0.000 1.167 117 N CA -0.131 52.718 53.050 -0.335 0.000 0.898 117 N CB 0.800 39.032 38.487 -0.425 0.000 1.176 117 N HN 0.043 nan 8.380 nan 0.000 0.507 118 T N -3.277 111.135 114.554 -0.236 0.000 2.900 118 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 118 T C -3.147 171.475 174.700 -0.131 0.000 1.142 118 T CA -2.126 59.842 62.100 -0.221 0.000 1.007 118 T CB 1.933 70.665 68.868 -0.226 0.000 1.156 118 T HN -0.278 nan 8.240 nan 0.000 0.490 119 P HA 0.239 nan 4.420 nan 0.000 0.267 119 P C 0.297 177.582 177.300 -0.026 0.000 1.209 119 P CA -0.194 62.871 63.100 -0.058 0.000 0.763 119 P CB 0.446 32.115 31.700 -0.052 0.000 0.816 120 D N 2.387 122.778 120.400 -0.015 0.000 2.182 120 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 120 D C 1.110 177.407 176.300 -0.006 0.000 0.986 120 D CA 1.515 55.522 54.000 0.012 0.000 0.847 120 D CB -0.623 40.184 40.800 0.011 0.000 0.942 120 D HN 0.585 nan 8.370 nan 0.000 0.467 121 N N 0.370 119.054 118.700 -0.027 0.000 2.575 121 N HA -0.134 4.605 4.740 -0.000 0.000 0.192 121 N C 0.382 175.832 175.510 -0.100 0.000 1.200 121 N CA 0.187 53.206 53.050 -0.053 0.000 0.897 121 N CB -0.038 38.428 38.487 -0.035 0.000 0.990 121 N HN 0.361 nan 8.380 nan 0.000 0.449 122 Q N -1.563 118.177 119.800 -0.100 0.000 2.565 122 Q HA 0.379 4.719 4.340 -0.000 0.000 0.294 122 Q C -1.583 174.362 176.000 -0.093 0.000 1.005 122 Q CA -1.030 54.698 55.803 -0.126 0.000 0.771 122 Q CB 0.714 29.440 28.738 -0.021 0.000 1.486 122 Q HN -0.050 nan 8.270 nan 0.000 0.422 123 F N 1.811 121.755 119.950 -0.010 0.000 2.334 123 F HA 0.324 4.851 4.527 -0.000 0.000 0.367 123 F C -0.385 175.382 175.800 -0.055 0.000 1.115 123 F CA -0.631 57.316 58.000 -0.089 0.000 1.116 123 F CB 0.722 39.633 39.000 -0.149 0.000 1.230 123 F HN 0.641 nan 8.300 nan 0.000 0.484 124 H N 4.028 123.145 119.070 0.079 0.000 2.517 124 H HA 0.601 5.157 4.556 -0.000 0.000 0.317 124 H C -0.791 174.519 175.328 -0.031 0.000 1.080 124 H CA -0.382 55.672 56.048 0.009 0.000 1.301 124 H CB 0.747 30.504 29.762 -0.009 0.000 1.425 124 H HN 0.518 nan 8.280 nan 0.000 0.471 125 I N 5.603 125.784 120.570 -0.648 0.000 2.339 125 I HA 0.468 4.637 4.170 -0.000 0.000 0.290 125 I C 0.709 176.469 176.117 -0.594 0.000 0.994 125 I CA -0.256 60.762 61.300 -0.471 0.000 1.191 125 I CB 1.571 39.411 38.000 -0.267 0.000 1.343 125 I HN 0.756 nan 8.210 nan 0.000 0.458 126 G N 3.450 112.053 108.800 -0.328 0.000 3.135 126 G HA2 0.202 4.161 3.960 -0.000 0.000 0.278 126 G HA3 0.202 4.161 3.960 -0.000 0.000 0.278 126 G C 0.039 174.915 174.900 -0.040 0.000 1.302 126 G CA -0.236 44.781 45.100 -0.138 0.000 0.880 126 G HN 0.478 nan 8.290 nan 0.000 0.574 127 D N 0.123 120.533 120.400 0.016 0.000 2.309 127 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 127 D C 2.309 178.630 176.300 0.035 0.000 0.968 127 D CA 1.125 55.138 54.000 0.020 0.000 0.882 127 D CB 0.135 40.956 40.800 0.036 0.000 0.918 127 D HN 0.338 nan 8.370 nan 0.000 0.503 128 A N -0.013 122.839 122.820 0.053 0.000 2.123 128 A HA 0.045 4.364 4.320 -0.000 0.000 0.214 128 A C 2.123 179.741 177.584 0.056 0.000 1.152 128 A CA 0.683 52.762 52.037 0.071 0.000 0.728 128 A CB 0.342 19.407 19.000 0.110 0.000 0.814 128 A HN 0.091 nan 8.150 nan 0.000 0.464 129 S N -1.857 113.855 115.700 0.019 0.000 2.631 129 S HA 0.583 5.053 4.470 -0.000 0.000 0.246 129 S C 0.541 175.133 174.600 -0.013 0.000 1.068 129 S CA 0.318 58.523 58.200 0.008 0.000 0.995 129 S CB 0.582 63.765 63.200 -0.028 0.000 0.944 129 S HN 0.753 nan 8.310 nan 0.000 0.529 130 A N 1.567 124.368 122.820 -0.033 0.000 2.479 130 A HA 0.899 5.219 4.320 -0.000 0.000 0.296 130 A C -0.827 176.728 177.584 -0.049 0.000 1.121 130 A CA -0.791 51.218 52.037 -0.047 0.000 0.743 130 A CB 1.407 20.366 19.000 -0.067 0.000 1.323 130 A HN 0.563 nan 8.150 nan 0.000 0.415 131 V N -1.867 118.005 119.914 -0.070 0.000 3.078 131 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 131 V C -0.621 175.422 176.094 -0.085 0.000 1.138 131 V CA -0.942 61.310 62.300 -0.079 0.000 1.007 131 V CB 1.477 33.244 31.823 -0.094 0.000 1.045 131 V HN 0.918 nan 8.190 nan 0.000 0.432 132 E N 2.390 122.547 120.200 -0.072 0.000 2.331 132 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 132 E C -0.534 176.108 176.600 0.070 0.000 1.036 132 E CA -0.321 56.077 56.400 -0.003 0.000 0.864 132 E CB 1.762 31.473 29.700 0.018 0.000 1.035 132 E HN 0.764 nan 8.360 nan 0.000 0.408 133 I N -1.291 119.292 120.570 0.022 0.000 3.002 133 I HA 0.643 4.813 4.170 -0.000 0.000 0.310 133 I C -0.844 175.073 176.117 -0.334 0.000 1.087 133 I CA -1.091 60.130 61.300 -0.131 0.000 1.017 133 I CB 2.117 39.866 38.000 -0.418 0.000 1.226 133 I HN 0.257 nan 8.210 nan 0.000 0.443 134 K N 2.293 122.348 120.400 -0.575 0.000 2.498 134 K HA 0.587 4.907 4.320 -0.000 0.000 0.254 134 K C -1.837 174.455 176.600 -0.513 0.000 0.933 134 K CA -0.512 55.351 56.287 -0.707 0.000 0.806 134 K CB 2.078 33.886 32.500 -1.154 0.000 1.301 134 K HN 0.542 nan 8.250 nan 0.000 0.432 135 F N 0.210 120.109 119.950 -0.085 0.000 2.452 135 F HA 0.213 4.740 4.527 -0.001 0.000 0.353 135 F C 1.986 177.800 175.800 0.024 0.000 1.089 135 F CA -0.340 57.637 58.000 -0.037 0.000 1.080 135 F CB 1.050 40.017 39.000 -0.055 0.000 1.399 135 F HN 0.685 nan 8.300 nan 0.000 0.492 136 S N 0.133 115.980 115.700 0.245 0.000 2.383 136 S HA -0.208 4.261 4.470 -0.000 0.000 0.227 136 S C 1.323 175.981 174.600 0.098 0.000 1.026 136 S CA 1.285 59.580 58.200 0.158 0.000 0.981 136 S CB -0.850 62.401 63.200 0.085 0.000 0.818 136 S HN 0.742 nan 8.310 nan 0.000 0.472 137 N N 1.761 120.513 118.700 0.087 0.000 2.521 137 N HA 0.168 4.908 4.740 -0.000 0.000 0.188 137 N C 1.317 176.846 175.510 0.031 0.000 1.146 137 N CA 0.919 53.992 53.050 0.038 0.000 0.893 137 N CB -0.731 37.763 38.487 0.010 0.000 0.975 137 N HN 0.667 nan 8.380 nan 0.000 0.451 138 G N -0.462 108.362 108.800 0.040 0.000 2.225 138 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 138 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 138 G C 0.229 175.109 174.900 -0.033 0.000 0.988 138 G CA 0.553 45.631 45.100 -0.037 0.000 0.625 138 G HN 0.889 nan 8.290 nan 0.000 0.527 139 S N -0.193 115.548 115.700 0.069 0.000 2.580 139 S HA 0.594 5.064 4.470 -0.000 0.000 0.266 139 S C 0.056 174.703 174.600 0.078 0.000 1.354 139 S CA 0.306 58.562 58.200 0.093 0.000 1.008 139 S CB 1.525 64.810 63.200 0.142 0.000 0.898 139 S HN 0.647 nan 8.310 nan 0.000 0.555 140 Q N 0.207 120.027 119.800 0.033 0.000 2.351 140 Q HA 0.639 4.979 4.340 -0.000 0.000 0.273 140 Q C -0.892 175.120 176.000 0.021 0.000 1.077 140 Q CA -0.773 54.994 55.803 -0.059 0.000 0.843 140 Q CB 1.842 30.546 28.738 -0.056 0.000 1.367 140 Q HN 0.795 nan 8.270 nan 0.000 0.449 141 D N -0.284 120.078 120.400 -0.064 0.000 3.145 141 D HA 0.462 5.101 4.640 -0.000 0.000 0.345 141 D C -1.508 174.764 176.300 -0.045 0.000 1.391 141 D CA -0.395 53.607 54.000 0.003 0.000 0.930 141 D CB 1.477 42.352 40.800 0.125 0.000 1.451 141 D HN 0.536 nan 8.370 nan 0.000 0.555 142 I N -0.841 119.713 120.570 -0.026 0.000 2.785 142 I HA 0.697 4.866 4.170 -0.000 0.000 0.302 142 I C -1.584 174.497 176.117 -0.061 0.000 1.069 142 I CA -0.942 60.328 61.300 -0.050 0.000 1.045 142 I CB 2.405 40.383 38.000 -0.036 0.000 1.236 142 I HN 0.189 nan 8.210 nan 0.000 0.429 143 L N 5.313 126.475 121.223 -0.101 0.000 2.365 143 L HA 0.582 4.921 4.340 -0.000 0.000 0.273 143 L C -1.278 175.551 176.870 -0.069 0.000 1.000 143 L CA -0.464 54.306 54.840 -0.116 0.000 0.819 143 L CB 1.930 43.818 42.059 -0.284 0.000 1.284 143 L HN 0.630 nan 8.230 nan 0.000 0.418 144 L N 7.243 128.464 121.223 -0.003 0.000 2.371 144 L HA 0.498 4.838 4.340 -0.000 0.000 0.262 144 L C -2.198 174.718 176.870 0.077 0.000 1.054 144 L CA -1.269 53.590 54.840 0.032 0.000 0.924 144 L CB 0.725 42.825 42.059 0.068 0.000 1.295 144 L HN 0.496 nan 8.230 nan 0.000 0.441 145 P HA 0.416 nan 4.420 nan 0.000 0.287 145 P C -0.593 176.789 177.300 0.136 0.000 1.292 145 P CA -0.572 62.617 63.100 0.148 0.000 0.879 145 P CB 2.125 33.913 31.700 0.148 0.000 1.214 146 N N -1.165 117.632 118.700 0.161 0.000 2.499 146 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 146 N C -0.043 175.547 175.510 0.133 0.000 1.034 146 N CA 0.727 53.852 53.050 0.125 0.000 0.882 146 N CB 0.154 38.702 38.487 0.101 0.000 1.125 146 N HN 0.146 nan 8.380 nan 0.000 0.436 147 V N 1.397 121.414 119.914 0.172 0.000 2.760 147 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 147 V C -0.825 175.405 176.094 0.227 0.000 1.077 147 V CA -0.727 61.678 62.300 0.174 0.000 0.910 147 V CB 2.812 34.732 31.823 0.162 0.000 1.008 147 V HN -0.058 nan 8.190 nan 0.000 0.424 148 I N 5.076 125.768 120.570 0.203 0.000 2.439 148 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 148 I C -0.995 175.259 176.117 0.227 0.000 1.021 148 I CA -0.494 60.943 61.300 0.228 0.000 1.091 148 I CB 1.870 39.973 38.000 0.173 0.000 1.242 148 I HN 0.342 nan 8.210 nan 0.000 0.439 149 I N 6.679 127.412 120.570 0.271 0.000 2.304 149 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 149 I C 0.134 176.464 176.117 0.356 0.000 1.018 149 I CA -0.118 61.370 61.300 0.313 0.000 1.260 149 I CB 0.954 39.165 38.000 0.352 0.000 1.390 149 I HN 0.544 nan 8.210 nan 0.000 0.475 150 M N 3.565 123.368 119.600 0.338 0.000 2.811 150 M HA 0.566 5.046 4.480 -0.000 0.000 0.303 150 M C 0.769 177.262 176.300 0.321 0.000 1.227 150 M CA -0.613 54.854 55.300 0.278 0.000 0.874 150 M CB 2.221 34.898 32.600 0.128 0.000 1.681 150 M HN 0.633 nan 8.290 nan 0.000 0.500 151 G N 0.026 108.820 108.800 -0.011 0.000 2.535 151 G HA2 0.585 4.545 3.960 -0.000 0.000 0.282 151 G HA3 0.585 4.545 3.960 -0.000 0.000 0.282 151 G C -0.515 174.343 174.900 -0.070 0.000 1.350 151 G CA -0.625 44.247 45.100 -0.381 0.000 1.039 151 G HN 0.859 nan 8.290 nan 0.000 0.509 152 A N -0.624 122.170 122.820 -0.042 0.000 2.561 152 A HA 0.398 4.718 4.320 -0.000 0.000 0.234 152 A C 0.847 178.497 177.584 0.109 0.000 1.055 152 A CA 0.600 52.706 52.037 0.116 0.000 0.756 152 A CB -0.178 18.985 19.000 0.273 0.000 0.986 152 A HN 0.810 nan 8.150 nan 0.000 0.505 153 E N 2.698 122.920 120.200 0.037 0.000 3.188 153 E HA 0.329 4.678 4.350 -0.000 0.000 0.262 153 E C -1.959 174.441 176.600 -0.332 0.000 1.341 153 E CA -1.223 55.145 56.400 -0.054 0.000 1.140 153 E CB -0.216 29.441 29.700 -0.071 0.000 1.306 153 E HN 0.313 nan 8.360 nan 0.000 0.694 154 P HA -0.188 nan 4.420 nan 0.000 0.215 154 P C -0.142 176.786 177.300 -0.621 0.000 1.163 154 P CA 1.946 64.528 63.100 -0.863 0.000 0.894 154 P CB -0.165 31.179 31.700 -0.593 0.000 0.791 155 D N -0.919 119.082 120.400 -0.665 0.000 2.336 155 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 155 D C 0.791 176.734 176.300 -0.595 0.000 1.213 155 D CA -0.100 53.343 54.000 -0.928 0.000 0.870 155 D CB 0.145 40.526 40.800 -0.699 0.000 1.076 155 D HN -0.229 nan 8.370 nan 0.000 0.483 156 L N 3.945 124.752 121.223 -0.693 0.000 2.456 156 L HA -0.032 4.308 4.340 -0.000 0.000 0.224 156 L C 1.571 178.236 176.870 -0.343 0.000 1.148 156 L CA 0.790 55.327 54.840 -0.506 0.000 0.825 156 L CB -0.517 41.105 42.059 -0.728 0.000 0.937 156 L HN 0.491 nan 8.230 nan 0.000 0.450 157 F N -0.740 118.915 119.950 -0.491 0.000 2.367 157 F HA 0.028 4.555 4.527 -0.001 0.000 0.298 157 F C 1.580 177.120 175.800 -0.433 0.000 1.094 157 F CA -0.247 57.406 58.000 -0.579 0.000 1.409 157 F CB -0.544 37.873 39.000 -0.973 0.000 1.064 157 F HN 0.013 nan 8.300 nan 0.000 0.528 158 E N 0.554 120.693 120.200 -0.102 0.000 2.383 158 E HA 0.199 4.548 4.350 -0.000 0.000 0.264 158 E C -0.302 176.394 176.600 0.159 0.000 1.050 158 E CA 0.489 56.892 56.400 0.006 0.000 0.896 158 E CB 0.944 30.624 29.700 -0.033 0.000 0.982 158 E HN -0.080 nan 8.360 nan 0.000 0.424 159 T N 3.307 118.003 114.554 0.236 0.000 3.170 159 T HA 0.331 4.681 4.350 -0.000 0.000 0.315 159 T C -0.816 174.044 174.700 0.267 0.000 0.967 159 T CA -0.961 61.340 62.100 0.335 0.000 1.024 159 T CB 0.480 69.639 68.868 0.486 0.000 1.018 159 T HN 0.588 nan 8.240 nan 0.000 0.449 160 N N 0.931 119.767 118.700 0.226 0.000 3.204 160 N HA 0.820 5.560 4.740 -0.000 0.000 0.285 160 N C -1.267 174.345 175.510 0.169 0.000 1.536 160 N CA -0.909 52.258 53.050 0.195 0.000 0.832 160 N CB 1.367 39.941 38.487 0.144 0.000 1.645 160 N HN 0.514 nan 8.380 nan 0.000 0.586 161 S N -1.800 113.982 115.700 0.138 0.000 2.570 161 S HA 0.868 5.338 4.470 -0.000 0.000 0.270 161 S C -1.378 173.259 174.600 0.063 0.000 1.149 161 S CA -0.494 57.772 58.200 0.109 0.000 0.837 161 S CB 1.034 64.308 63.200 0.123 0.000 1.124 161 S HN 1.499 nan 8.310 nan 0.000 0.465 162 S N 0.909 116.647 115.700 0.063 0.000 2.565 162 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 162 S C -1.630 173.003 174.600 0.055 0.000 1.153 162 S CA -0.992 57.234 58.200 0.044 0.000 0.835 162 S CB 1.180 64.406 63.200 0.042 0.000 1.122 162 S HN 0.742 nan 8.310 nan 0.000 0.462 163 N N 0.558 119.287 118.700 0.048 0.000 2.477 163 N HA 0.430 5.170 4.740 -0.000 0.000 0.284 163 N C -0.431 175.110 175.510 0.052 0.000 1.182 163 N CA -0.643 52.441 53.050 0.057 0.000 0.949 163 N CB 0.759 39.282 38.487 0.059 0.000 1.204 163 N HN 0.593 nan 8.380 nan 0.000 0.526 164 I N 1.006 121.612 120.570 0.059 0.000 2.618 164 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 164 I C 1.066 177.215 176.117 0.053 0.000 1.146 164 I CA 0.560 61.894 61.300 0.058 0.000 1.425 164 I CB -0.047 37.990 38.000 0.063 0.000 1.383 164 I HN 0.295 nan 8.210 nan 0.000 0.562 165 S N 7.136 122.867 115.700 0.053 0.000 2.454 165 S HA 0.708 5.178 4.470 -0.000 0.000 0.306 165 S C -0.318 174.330 174.600 0.080 0.000 1.100 165 S CA -0.688 57.544 58.200 0.055 0.000 1.087 165 S CB 0.848 64.076 63.200 0.047 0.000 1.019 165 S HN 0.417 nan 8.310 nan 0.000 0.480 166 L N 3.256 124.550 121.223 0.118 0.000 2.544 166 L HA 0.604 4.943 4.340 -0.000 0.000 0.256 166 L C 0.869 177.818 176.870 0.132 0.000 1.097 166 L CA -1.390 53.535 54.840 0.142 0.000 0.812 166 L CB 0.415 42.606 42.059 0.219 0.000 1.440 166 L HN 0.593 nan 8.230 nan 0.000 0.496 167 R N 1.006 121.570 120.500 0.108 0.000 2.697 167 R HA -0.038 4.302 4.340 -0.000 0.000 0.265 167 R C 0.203 176.564 176.300 0.102 0.000 1.009 167 R CA 0.141 56.289 56.100 0.080 0.000 1.099 167 R CB -0.160 30.170 30.300 0.050 0.000 0.965 167 R HN 0.596 nan 8.270 nan 0.000 0.428 168 N N 1.480 120.228 118.700 0.081 0.000 2.800 168 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 168 N C -0.826 174.760 175.510 0.127 0.000 1.078 168 N CA 0.960 54.064 53.050 0.089 0.000 0.804 168 N CB -0.977 37.557 38.487 0.078 0.000 1.135 168 N HN 0.780 nan 8.380 nan 0.000 0.565 169 N N -1.075 117.697 118.700 0.120 0.000 2.710 169 N HA -0.272 4.467 4.740 -0.000 0.000 0.249 169 N C -0.518 175.090 175.510 0.162 0.000 1.059 169 N CA 0.994 54.114 53.050 0.115 0.000 0.720 169 N CB -1.291 37.248 38.487 0.086 0.000 0.983 169 N HN 0.566 nan 8.380 nan 0.000 0.544 170 Y N 0.724 121.071 120.300 0.078 0.000 2.316 170 Y HA 0.413 4.962 4.550 -0.000 0.000 0.331 170 Y C 0.396 176.376 175.900 0.133 0.000 1.083 170 Y CA -0.346 57.821 58.100 0.112 0.000 1.206 170 Y CB 0.684 39.193 38.460 0.083 0.000 1.195 170 Y HN 0.066 nan 8.280 nan 0.000 0.497 171 M N 9.894 129.217 119.600 -0.461 0.000 2.018 171 M HA 0.248 4.728 4.480 -0.000 0.000 0.311 171 M C -1.852 174.196 176.300 -0.420 0.000 0.928 171 M CA -1.836 53.269 55.300 -0.325 0.000 0.911 171 M CB 1.847 34.357 32.600 -0.150 0.000 1.447 171 M HN 0.491 nan 8.290 nan 0.000 0.407 172 P HA -0.125 nan 4.420 nan 0.000 0.225 172 P C 0.918 178.316 177.300 0.162 0.000 1.148 172 P CA 1.252 64.395 63.100 0.073 0.000 0.779 172 P CB -0.001 31.834 31.700 0.225 0.000 0.780 173 S N -1.812 113.916 115.700 0.046 0.000 2.603 173 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 173 S C 1.367 175.951 174.600 -0.027 0.000 0.967 173 S CA 0.063 58.302 58.200 0.065 0.000 0.920 173 S CB -1.198 62.042 63.200 0.067 0.000 0.773 173 S HN 0.222 nan 8.310 nan 0.000 0.529 174 N N 0.445 119.028 118.700 -0.195 0.000 2.236 174 N HA 0.130 4.870 4.740 -0.000 0.000 0.196 174 N C -0.222 174.889 175.510 -0.664 0.000 1.114 174 N CA 0.043 52.845 53.050 -0.414 0.000 0.859 174 N CB 0.270 38.426 38.487 -0.553 0.000 0.982 174 N HN 0.433 nan 8.380 nan 0.000 0.493 175 H N -1.199 117.897 119.070 0.044 0.000 2.665 175 H HA 0.226 4.781 4.556 -0.000 0.000 0.248 175 H C 1.229 176.409 175.328 -0.246 0.000 1.175 175 H CA 0.425 56.479 56.048 0.010 0.000 0.952 175 H CB 0.803 30.704 29.762 0.233 0.000 1.883 175 H HN 0.253 nan 8.280 nan 0.000 0.623 176 G N 0.891 109.683 108.800 -0.013 0.000 2.304 176 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.252 176 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.252 176 G C 0.959 175.837 174.900 -0.037 0.000 1.014 176 G CA 0.730 45.861 45.100 0.052 0.000 0.619 176 G HN 0.393 nan 8.290 nan 0.000 0.525 177 F N 1.437 121.501 119.950 0.190 0.000 2.293 177 F HA 0.384 4.911 4.527 -0.000 0.000 0.297 177 F C 2.163 178.098 175.800 0.224 0.000 1.089 177 F CA 1.515 59.627 58.000 0.187 0.000 1.377 177 F CB -0.414 38.698 39.000 0.186 0.000 1.051 177 F HN 0.984 nan 8.300 nan 0.000 0.511 178 G N 0.419 109.426 108.800 0.344 0.000 2.796 178 G HA2 0.087 4.047 3.960 -0.000 0.000 0.226 178 G HA3 0.087 4.047 3.960 -0.000 0.000 0.226 178 G C -0.445 174.582 174.900 0.211 0.000 1.381 178 G CA -0.470 44.772 45.100 0.237 0.000 0.867 178 G HN 0.974 nan 8.290 nan 0.000 0.552 179 S N -1.877 113.915 115.700 0.152 0.000 2.611 179 S HA 0.606 5.075 4.470 -0.000 0.000 0.270 179 S C -0.206 174.455 174.600 0.102 0.000 1.131 179 S CA -0.319 57.955 58.200 0.125 0.000 0.826 179 S CB 0.768 64.034 63.200 0.111 0.000 1.095 179 S HN 1.566 nan 8.310 nan 0.000 0.461 180 I N 1.625 122.248 120.570 0.089 0.000 2.919 180 I HA 0.219 4.389 4.170 -0.000 0.000 0.303 180 I C 0.915 177.084 176.117 0.087 0.000 1.221 180 I CA 0.662 62.013 61.300 0.085 0.000 1.444 180 I CB 0.138 38.180 38.000 0.071 0.000 1.331 180 I HN 0.852 nan 8.210 nan 0.000 0.572 181 A N 7.962 130.838 122.820 0.094 0.000 2.276 181 A HA 0.700 5.019 4.320 -0.000 0.000 0.316 181 A C -0.642 177.004 177.584 0.103 0.000 1.229 181 A CA -0.453 51.639 52.037 0.092 0.000 0.851 181 A CB 0.311 19.363 19.000 0.087 0.000 1.165 181 A HN 0.518 nan 8.150 nan 0.000 0.513 182 I N 2.845 123.474 120.570 0.099 0.000 2.362 182 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 182 I C -0.242 175.948 176.117 0.122 0.000 0.994 182 I CA -0.237 61.131 61.300 0.113 0.000 1.158 182 I CB 1.837 39.896 38.000 0.098 0.000 1.315 182 I HN 0.314 nan 8.210 nan 0.000 0.451 183 V N 5.117 125.121 119.914 0.149 0.000 2.435 183 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 183 V C 0.085 176.311 176.094 0.220 0.000 1.030 183 V CA -0.559 61.838 62.300 0.162 0.000 0.881 183 V CB 1.779 33.683 31.823 0.136 0.000 0.983 183 V HN 0.716 nan 8.190 nan 0.000 0.445 184 T N 6.274 120.963 114.554 0.225 0.000 2.781 184 T HA 0.460 4.809 4.350 -0.000 0.000 0.305 184 T C -0.785 174.153 174.700 0.396 0.000 1.001 184 T CA -0.017 62.239 62.100 0.258 0.000 0.950 184 T CB 0.019 68.993 68.868 0.177 0.000 0.955 184 T HN 0.392 nan 8.240 nan 0.000 0.471 185 F N 2.775 122.892 119.950 0.279 0.000 2.482 185 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 185 F C 0.083 176.129 175.800 0.410 0.000 1.115 185 F CA -1.594 56.607 58.000 0.336 0.000 0.955 185 F CB 1.937 41.156 39.000 0.365 0.000 1.136 185 F HN 0.378 nan 8.300 nan 0.000 0.452 186 S N 8.073 123.927 115.700 0.257 0.000 2.158 186 S HA 0.330 4.799 4.470 -0.000 0.000 0.160 186 S C -1.761 172.794 174.600 -0.075 0.000 1.693 186 S CA -1.307 56.984 58.200 0.153 0.000 1.251 186 S CB 0.393 63.755 63.200 0.271 0.000 1.153 186 S HN 0.539 nan 8.310 nan 0.000 0.439 187 P HA -0.110 nan 4.420 nan 0.000 0.222 187 P C 0.490 177.674 177.300 -0.193 0.000 1.147 187 P CA 0.998 63.751 63.100 -0.579 0.000 0.790 187 P CB 0.146 31.355 31.700 -0.820 0.000 0.780 188 E N -1.304 118.804 120.200 -0.153 0.000 2.463 188 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 188 E C -0.453 175.786 176.600 -0.603 0.000 1.083 188 E CA 0.246 56.441 56.400 -0.340 0.000 0.872 188 E CB -0.251 29.208 29.700 -0.402 0.000 0.966 188 E HN 0.444 nan 8.360 nan 0.000 0.491 189 Y N -0.362 120.000 120.300 0.104 0.000 2.322 189 Y HA 0.273 4.823 4.550 -0.000 0.000 0.324 189 Y C 0.089 176.165 175.900 0.292 0.000 1.027 189 Y CA -0.586 57.651 58.100 0.227 0.000 1.179 189 Y CB 1.931 40.608 38.460 0.362 0.000 1.136 189 Y HN -0.210 nan 8.280 nan 0.000 0.449 190 S N 2.993 118.862 115.700 0.282 0.000 2.806 190 S HA 0.858 5.328 4.470 -0.000 0.000 0.315 190 S C -1.307 173.192 174.600 -0.168 0.000 1.127 190 S CA -0.548 57.698 58.200 0.076 0.000 0.918 190 S CB 0.799 63.940 63.200 -0.097 0.000 1.240 190 S HN 0.420 nan 8.310 nan 0.000 0.552 191 F N 0.239 119.961 119.950 -0.380 0.000 2.577 191 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 191 F C -0.336 175.404 175.800 -0.099 0.000 1.065 191 F CA -1.184 56.520 58.000 -0.494 0.000 0.929 191 F CB 1.030 39.476 39.000 -0.924 0.000 1.237 191 F HN 0.548 nan 8.300 nan 0.000 0.468 192 R N 2.408 123.036 120.500 0.213 0.000 2.428 192 R HA 0.652 4.992 4.340 -0.000 0.000 0.294 192 R C -1.743 174.752 176.300 0.326 0.000 1.000 192 R CA -0.472 55.705 56.100 0.128 0.000 0.960 192 R CB 1.045 31.467 30.300 0.203 0.000 1.076 192 R HN 0.841 nan 8.270 nan 0.000 0.475 193 F N 0.270 120.335 119.950 0.191 0.000 2.629 193 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 193 F C -1.289 174.640 175.800 0.214 0.000 1.081 193 F CA -1.314 56.848 58.000 0.269 0.000 0.954 193 F CB 1.135 40.231 39.000 0.159 0.000 1.337 193 F HN 0.431 nan 8.300 nan 0.000 0.474 194 N N 0.613 119.563 118.700 0.416 0.000 2.472 194 N HA 0.348 5.088 4.740 -0.000 0.000 0.289 194 N C -1.270 174.486 175.510 0.410 0.000 1.156 194 N CA -0.860 52.346 53.050 0.260 0.000 0.940 194 N CB 1.263 39.853 38.487 0.172 0.000 1.200 194 N HN 0.792 nan 8.380 nan 0.000 0.511 195 D N -0.507 120.100 120.400 0.345 0.000 2.567 195 D HA 0.145 4.784 4.640 -0.000 0.000 0.275 195 D C 0.010 176.448 176.300 0.231 0.000 1.195 195 D CA -0.411 53.810 54.000 0.368 0.000 1.087 195 D CB 0.198 41.282 40.800 0.473 0.000 1.165 195 D HN 0.477 nan 8.370 nan 0.000 0.609 196 N N -0.908 117.909 118.700 0.196 0.000 2.223 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 196 N C 1.131 176.705 175.510 0.107 0.000 1.016 196 N CA 1.297 54.430 53.050 0.138 0.000 0.863 196 N CB -0.046 38.515 38.487 0.124 0.000 0.983 196 N HN 0.436 nan 8.380 nan 0.000 0.429 197 S N 0.144 115.909 115.700 0.108 0.000 2.685 197 S HA 0.230 4.699 4.470 -0.000 0.000 0.240 197 S C 0.570 175.199 174.600 0.048 0.000 0.967 197 S CA -0.251 57.992 58.200 0.072 0.000 1.009 197 S CB 0.169 63.411 63.200 0.069 0.000 0.776 197 S HN 0.096 nan 8.310 nan 0.000 0.467 198 M N -0.264 119.370 119.600 0.057 0.000 2.856 198 M HA -0.199 4.281 4.480 -0.000 0.000 0.189 198 M C -0.443 175.832 176.300 -0.041 0.000 0.612 198 M CA 0.409 55.723 55.300 0.023 0.000 0.673 198 M CB -3.139 29.467 32.600 0.010 0.000 2.440 198 M HN 0.550 nan 8.290 nan 0.000 0.437 199 N N 1.116 119.779 118.700 -0.060 0.000 2.482 199 N HA 0.287 5.027 4.740 -0.000 0.000 0.260 199 N C 0.076 175.322 175.510 -0.439 0.000 1.236 199 N CA 0.142 53.038 53.050 -0.257 0.000 0.938 199 N CB 0.639 38.959 38.487 -0.278 0.000 1.128 199 N HN 0.248 nan 8.380 nan 0.000 0.448 200 E N 1.041 120.858 120.200 -0.639 0.000 2.171 200 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 200 E C -1.088 174.921 176.600 -0.986 0.000 0.916 200 E CA -0.427 55.608 56.400 -0.608 0.000 0.774 200 E CB 1.207 30.701 29.700 -0.344 0.000 1.128 200 E HN 0.308 nan 8.360 nan 0.000 0.403 201 F N 1.585 121.195 119.950 -0.566 0.000 2.593 201 F HA 0.461 4.987 4.527 -0.001 0.000 0.320 201 F C -0.116 175.146 175.800 -0.896 0.000 1.060 201 F CA -1.070 56.480 58.000 -0.752 0.000 0.940 201 F CB 1.166 39.620 39.000 -0.911 0.000 1.268 201 F HN 0.228 nan 8.300 nan 0.000 0.475 202 I N 1.648 121.990 120.570 -0.380 0.000 2.404 202 I HA 0.234 4.403 4.170 -0.000 0.000 0.293 202 I C -0.194 175.820 176.117 -0.172 0.000 0.992 202 I CA -0.814 60.287 61.300 -0.332 0.000 1.149 202 I CB 1.443 39.232 38.000 -0.353 0.000 1.315 202 I HN 0.592 nan 8.210 nan 0.000 0.446 203 Q N 4.841 124.514 119.800 -0.212 0.000 2.274 203 Q HA -0.026 4.313 4.340 -0.000 0.000 0.280 203 Q C -0.219 175.735 176.000 -0.077 0.000 1.047 203 Q CA 0.396 56.080 55.803 -0.199 0.000 0.907 203 Q CB 0.406 28.560 28.738 -0.973 0.000 1.171 203 Q HN 0.458 nan 8.270 nan 0.000 0.381 204 D N 5.618 126.048 120.400 0.051 0.000 2.383 204 D HA 0.028 4.668 4.640 -0.000 0.000 0.252 204 D C -1.617 174.708 176.300 0.041 0.000 1.166 204 D CA -1.686 52.399 54.000 0.142 0.000 0.879 204 D CB 1.257 42.151 40.800 0.156 0.000 1.164 204 D HN 0.489 nan 8.370 nan 0.000 0.462 205 P HA -0.132 nan 4.420 nan 0.000 0.220 205 P C 0.949 178.340 177.300 0.151 0.000 1.148 205 P CA 0.807 63.971 63.100 0.107 0.000 0.803 205 P CB 0.220 31.939 31.700 0.032 0.000 0.782 206 A N -0.046 122.823 122.820 0.083 0.000 1.930 206 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 206 A C 2.199 179.667 177.584 -0.192 0.000 1.175 206 A CA 1.173 53.191 52.037 -0.032 0.000 0.627 206 A CB -1.522 17.462 19.000 -0.027 0.000 0.815 206 A HN 0.180 nan 8.150 nan 0.000 0.443 207 L N -0.226 120.896 121.223 -0.169 0.000 2.093 207 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 207 L C 2.429 179.243 176.870 -0.094 0.000 1.085 207 L CA 2.655 57.371 54.840 -0.207 0.000 0.755 207 L CB -0.909 41.056 42.059 -0.158 0.000 0.904 207 L HN 0.359 nan 8.230 nan 0.000 0.435 208 T N -0.172 114.377 114.554 -0.008 0.000 2.708 208 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 208 T C 1.792 176.485 174.700 -0.011 0.000 1.037 208 T CA 1.794 63.943 62.100 0.082 0.000 1.146 208 T CB -0.457 68.542 68.868 0.219 0.000 0.865 208 T HN 0.306 nan 8.240 nan 0.000 0.435 209 L N 0.827 121.934 121.223 -0.193 0.000 2.017 209 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 209 L C 2.367 179.034 176.870 -0.338 0.000 1.073 209 L CA 1.723 56.277 54.840 -0.476 0.000 0.745 209 L CB -0.611 40.990 42.059 -0.764 0.000 0.894 209 L HN 0.245 nan 8.230 nan 0.000 0.432 210 M N -1.559 117.851 119.600 -0.316 0.000 2.202 210 M HA -0.261 4.219 4.480 -0.000 0.000 0.262 210 M C 2.279 178.424 176.300 -0.258 0.000 1.063 210 M CA 1.899 57.002 55.300 -0.327 0.000 1.097 210 M CB -0.678 31.701 32.600 -0.368 0.000 1.382 210 M HN 0.485 nan 8.290 nan 0.000 0.413 211 H N 0.640 119.564 119.070 -0.244 0.000 2.293 211 H HA -0.140 4.415 4.556 -0.000 0.000 0.300 211 H C 1.917 177.087 175.328 -0.264 0.000 1.082 211 H CA 1.894 57.807 56.048 -0.225 0.000 1.308 211 H CB 0.210 29.923 29.762 -0.082 0.000 1.375 211 H HN 0.185 nan 8.280 nan 0.000 0.495 212 E N 0.512 120.721 120.200 0.015 0.000 2.153 212 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 212 E C 2.525 179.060 176.600 -0.107 0.000 0.988 212 E CA 0.726 57.150 56.400 0.040 0.000 0.811 212 E CB -0.205 29.540 29.700 0.075 0.000 0.746 212 E HN 0.570 nan 8.360 nan 0.000 0.466 213 L N 0.223 121.316 121.223 -0.216 0.000 2.093 213 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 213 L C 2.453 179.132 176.870 -0.319 0.000 1.085 213 L CA 0.693 55.386 54.840 -0.244 0.000 0.755 213 L CB -0.337 41.534 42.059 -0.313 0.000 0.904 213 L HN 0.089 nan 8.230 nan 0.000 0.435 214 I N -1.045 119.257 120.570 -0.447 0.000 2.226 214 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 214 I C 2.641 178.338 176.117 -0.700 0.000 1.100 214 I CA 0.997 61.937 61.300 -0.600 0.000 1.374 214 I CB -0.477 37.142 38.000 -0.636 0.000 1.057 214 I HN 0.313 nan 8.210 nan 0.000 0.413 215 H N 0.387 119.170 119.070 -0.479 0.000 2.353 215 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 215 H C 2.609 177.838 175.328 -0.166 0.000 1.090 215 H CA 1.562 57.425 56.048 -0.308 0.000 1.327 215 H CB -0.318 29.356 29.762 -0.147 0.000 1.383 215 H HN 0.242 nan 8.280 nan 0.000 0.508 216 S N 0.677 116.370 115.700 -0.011 0.000 2.368 216 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 216 S C 2.284 176.901 174.600 0.028 0.000 1.030 216 S CA 0.924 59.136 58.200 0.020 0.000 0.999 216 S CB -0.370 62.833 63.200 0.004 0.000 0.844 216 S HN 0.197 nan 8.310 nan 0.000 0.459 217 L N 1.592 122.782 121.223 -0.055 0.000 2.083 217 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 217 L C 1.969 178.954 176.870 0.192 0.000 1.083 217 L CA 1.856 56.715 54.840 0.033 0.000 0.752 217 L CB -0.686 41.307 42.059 -0.109 0.000 0.899 217 L HN 0.409 nan 8.230 nan 0.000 0.433 218 H N -1.457 117.624 119.070 0.019 0.000 2.357 218 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 218 H C 2.070 177.464 175.328 0.110 0.000 1.082 218 H CA 0.582 56.644 56.048 0.024 0.000 1.342 218 H CB -0.239 29.532 29.762 0.016 0.000 1.389 218 H HN 0.525 nan 8.280 nan 0.000 0.511 219 G N 1.043 109.981 108.800 0.229 0.000 2.433 219 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 219 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 219 G C 1.677 176.681 174.900 0.174 0.000 1.186 219 G CA 0.757 45.956 45.100 0.164 0.000 0.779 219 G HN 0.195 nan 8.290 nan 0.000 0.543 220 L N -1.085 120.237 121.223 0.166 0.000 2.043 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 220 L C 2.465 179.404 176.870 0.115 0.000 1.075 220 L CA 1.050 55.967 54.840 0.128 0.000 0.752 220 L CB -0.407 41.709 42.059 0.095 0.000 0.891 220 L HN 0.207 nan 8.230 nan 0.000 0.432 221 Y N 0.247 120.626 120.300 0.131 0.000 2.502 221 Y HA 0.119 4.669 4.550 -0.001 0.000 0.295 221 Y C 1.667 177.729 175.900 0.271 0.000 1.193 221 Y CA 0.395 58.603 58.100 0.180 0.000 1.295 221 Y CB -0.389 38.157 38.460 0.143 0.000 1.059 221 Y HN 0.267 nan 8.280 nan 0.000 0.514 222 G N 0.672 109.651 108.800 0.299 0.000 2.356 222 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 222 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 222 G C 0.763 175.771 174.900 0.179 0.000 1.022 222 G CA 0.434 45.667 45.100 0.222 0.000 0.961 222 G HN 0.580 nan 8.290 nan 0.000 0.510 223 A N -1.025 121.894 122.820 0.165 0.000 2.460 223 A HA 0.475 4.795 4.320 -0.000 0.000 0.258 223 A C 1.755 179.362 177.584 0.039 0.000 1.300 223 A CA 0.835 52.924 52.037 0.088 0.000 0.913 223 A CB 0.031 19.055 19.000 0.040 0.000 1.031 223 A HN 0.463 nan 8.150 nan 0.000 0.512 224 K N -0.377 120.040 120.400 0.027 0.000 2.400 224 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 224 K C 1.992 178.552 176.600 -0.067 0.000 1.033 224 K CA 0.498 56.786 56.287 0.002 0.000 1.021 224 K CB 0.081 32.593 32.500 0.019 0.000 0.808 224 K HN 0.437 nan 8.250 nan 0.000 0.505 225 G N 2.556 111.285 108.800 -0.118 0.000 2.574 225 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 225 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 225 G C 1.370 176.175 174.900 -0.158 0.000 1.173 225 G CA 1.021 46.019 45.100 -0.170 0.000 0.772 225 G HN 0.096 nan 8.290 nan 0.000 0.585 226 I N 1.417 121.867 120.570 -0.200 0.000 2.429 226 I HA -0.043 4.127 4.170 -0.000 0.000 0.247 226 I C 3.180 179.093 176.117 -0.340 0.000 1.099 226 I CA 1.816 62.876 61.300 -0.400 0.000 1.422 226 I CB -1.774 35.924 38.000 -0.503 0.000 1.112 226 I HN 0.383 nan 8.210 nan 0.000 0.430 227 T N -0.591 113.859 114.554 -0.174 0.000 2.778 227 T HA -0.186 4.163 4.350 -0.000 0.000 0.269 227 T C 1.669 176.372 174.700 0.005 0.000 1.050 227 T CA 2.143 64.209 62.100 -0.057 0.000 1.137 227 T CB -1.132 67.747 68.868 0.018 0.000 0.860 227 T HN 0.461 nan 8.240 nan 0.000 0.468 228 T N -2.077 112.470 114.554 -0.012 0.000 3.081 228 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 228 T C 1.648 176.368 174.700 0.034 0.000 1.100 228 T CA 0.372 62.482 62.100 0.016 0.000 1.038 228 T CB 0.063 68.930 68.868 -0.002 0.000 0.962 228 T HN 0.516 nan 8.240 nan 0.000 0.516 229 K N -0.383 120.034 120.400 0.028 0.000 2.172 229 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 229 K C -0.235 176.491 176.600 0.211 0.000 1.040 229 K CA -0.158 56.186 56.287 0.095 0.000 0.974 229 K CB 0.162 32.713 32.500 0.086 0.000 0.857 229 K HN 0.173 nan 8.250 nan 0.000 0.464 230 Y N 2.195 122.499 120.300 0.006 0.000 2.620 230 Y HA 0.069 4.619 4.550 -0.000 0.000 0.330 230 Y C 0.526 176.419 175.900 -0.011 0.000 1.186 230 Y CA -0.258 57.837 58.100 -0.008 0.000 1.467 230 Y CB 0.236 38.685 38.460 -0.019 0.000 1.262 230 Y HN 0.207 nan 8.280 nan 0.000 0.550 231 T N 1.434 116.057 114.554 0.114 0.000 2.901 231 T HA 0.723 5.073 4.350 -0.000 0.000 0.293 231 T C -0.757 173.924 174.700 -0.033 0.000 1.084 231 T CA -1.030 61.102 62.100 0.053 0.000 1.008 231 T CB 1.763 70.671 68.868 0.066 0.000 1.170 231 T HN 0.210 nan 8.240 nan 0.000 0.509 232 I N 3.044 123.569 120.570 -0.075 0.000 2.385 232 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 232 I C 1.195 177.303 176.117 -0.016 0.000 0.988 232 I CA -0.385 60.832 61.300 -0.138 0.000 1.265 232 I CB 1.237 39.022 38.000 -0.358 0.000 1.388 232 I HN 1.058 nan 8.210 nan 0.000 0.480 233 T N 3.186 117.729 114.554 -0.019 0.000 2.944 233 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 233 T C 0.178 174.890 174.700 0.021 0.000 1.010 233 T CA -0.774 61.331 62.100 0.009 0.000 1.025 233 T CB 1.638 70.502 68.868 -0.006 0.000 1.079 233 T HN 0.514 nan 8.240 nan 0.000 0.516 240 I N 0.082 120.657 120.570 0.007 0.000 3.956 240 I HA 0.080 4.250 4.170 -0.000 0.000 0.333 240 I C 0.801 176.906 176.117 -0.020 0.000 1.302 240 I CA 0.374 61.661 61.300 -0.021 0.000 1.122 240 I CB 0.526 38.501 38.000 -0.042 0.000 1.013 240 I HN 0.052 nan 8.210 nan 0.000 0.405 241 T N 2.324 116.891 114.554 0.022 0.000 2.903 241 T HA 0.075 4.425 4.350 -0.000 0.000 0.314 241 T C 0.278 174.989 174.700 0.019 0.000 1.078 241 T CA 0.227 62.354 62.100 0.045 0.000 1.114 241 T CB 0.248 69.177 68.868 0.101 0.000 0.987 241 T HN 0.144 nan 8.240 nan 0.000 0.548 242 N N 1.590 120.301 118.700 0.018 0.000 2.372 242 N HA 0.590 5.329 4.740 -0.000 0.000 0.285 242 N C 0.853 176.379 175.510 0.026 0.000 1.008 242 N CA 0.381 53.435 53.050 0.008 0.000 0.880 242 N CB 1.208 39.685 38.487 -0.016 0.000 1.239 242 N HN 0.887 nan 8.380 nan 0.000 0.484 243 I N -0.117 120.466 120.570 0.022 0.000 6.568 243 I HA -0.279 3.891 4.170 -0.000 0.000 0.310 243 I C 1.789 177.928 176.117 0.037 0.000 2.662 243 I CA 1.063 62.379 61.300 0.027 0.000 1.595 243 I CB -0.932 37.084 38.000 0.028 0.000 3.341 243 I HN 0.856 nan 8.210 nan 0.000 0.522 244 R N 1.938 122.461 120.500 0.039 0.000 2.477 244 R HA 0.107 4.447 4.340 -0.000 0.000 0.262 244 R C 1.134 177.466 176.300 0.054 0.000 1.231 244 R CA 2.336 58.462 56.100 0.043 0.000 1.089 244 R CB -1.032 29.295 30.300 0.045 0.000 0.846 244 R HN 3.035 nan 8.270 nan 0.000 0.510 245 G N -1.818 107.022 108.800 0.066 0.000 2.612 245 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 245 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 245 G C -0.938 174.040 174.900 0.129 0.000 1.274 245 G CA -0.314 44.837 45.100 0.085 0.000 0.849 245 G HN 0.165 nan 8.290 nan 0.000 0.595 246 T N 1.420 116.085 114.554 0.186 0.000 2.841 246 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 246 T C 0.505 175.380 174.700 0.292 0.000 0.991 246 T CA -0.544 61.727 62.100 0.285 0.000 0.966 246 T CB 1.009 70.147 68.868 0.449 0.000 0.962 246 T HN 0.738 nan 8.240 nan 0.000 0.438 247 N N 1.574 120.415 118.700 0.236 0.000 2.395 247 N HA 0.086 4.826 4.740 -0.000 0.000 0.246 247 N C 1.800 177.476 175.510 0.278 0.000 1.246 247 N CA -0.246 52.919 53.050 0.193 0.000 0.879 247 N CB 0.727 39.295 38.487 0.135 0.000 1.098 247 N HN 0.681 nan 8.380 nan 0.000 0.444 248 I N -1.348 119.320 120.570 0.163 0.000 3.001 248 I HA -0.066 4.104 4.170 -0.000 0.000 0.268 248 I C 1.888 178.158 176.117 0.255 0.000 1.267 248 I CA 0.962 62.354 61.300 0.153 0.000 1.472 248 I CB -0.162 37.861 38.000 0.038 0.000 1.089 248 I HN 0.514 nan 8.210 nan 0.000 0.468 249 E N 2.117 122.443 120.200 0.210 0.000 2.118 249 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 249 E C 1.999 178.780 176.600 0.302 0.000 0.992 249 E CA 1.634 58.175 56.400 0.235 0.000 0.804 249 E CB -0.105 29.695 29.700 0.167 0.000 0.741 249 E HN 0.519 nan 8.360 nan 0.000 0.458 250 E N -0.365 119.977 120.200 0.236 0.000 2.047 250 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 250 E C 2.018 178.600 176.600 -0.030 0.000 0.987 250 E CA 0.910 57.304 56.400 -0.010 0.000 0.799 250 E CB -0.496 28.980 29.700 -0.372 0.000 0.752 250 E HN 0.372 nan 8.360 nan 0.000 0.449 251 F N 1.012 120.983 119.950 0.035 0.000 2.171 251 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 251 F C 2.436 178.318 175.800 0.137 0.000 1.090 251 F CA 0.767 58.834 58.000 0.112 0.000 1.293 251 F CB -0.633 38.424 39.000 0.095 0.000 1.013 251 F HN -0.040 nan 8.300 nan 0.000 0.486 252 L N -0.998 120.410 121.223 0.308 0.000 2.141 252 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 252 L C 2.254 179.256 176.870 0.220 0.000 1.094 252 L CA 1.388 56.364 54.840 0.226 0.000 0.763 252 L CB -0.914 41.261 42.059 0.193 0.000 0.908 252 L HN 0.142 nan 8.230 nan 0.000 0.437 253 T N -0.797 113.853 114.554 0.159 0.000 2.851 253 T HA -0.127 4.223 4.350 -0.000 0.000 0.262 253 T C 1.564 176.255 174.700 -0.015 0.000 1.043 253 T CA 0.883 62.945 62.100 -0.065 0.000 1.140 253 T CB -0.217 68.337 68.868 -0.525 0.000 0.872 253 T HN 0.166 nan 8.240 nan 0.000 0.446 254 F N 1.787 121.742 119.950 0.008 0.000 2.113 254 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 254 F C 1.617 177.489 175.800 0.120 0.000 1.103 254 F CA 1.223 59.289 58.000 0.109 0.000 1.248 254 F CB -0.633 38.421 39.000 0.089 0.000 0.999 254 F HN 0.383 nan 8.300 nan 0.000 0.475 255 G N -0.406 108.484 108.800 0.150 0.000 2.542 255 G HA2 0.196 4.156 3.960 -0.000 0.000 0.235 255 G HA3 0.196 4.156 3.960 -0.000 0.000 0.235 255 G C 0.761 175.641 174.900 -0.034 0.000 1.286 255 G CA 0.058 45.194 45.100 0.061 0.000 0.904 255 G HN 1.533 nan 8.290 nan 0.000 0.577 256 G N -2.028 106.624 108.800 -0.246 0.000 2.596 256 G HA2 0.038 3.998 3.960 -0.000 0.000 0.295 256 G HA3 0.038 3.998 3.960 -0.000 0.000 0.295 256 G C 1.755 176.471 174.900 -0.306 0.000 1.240 256 G CA 2.816 47.450 45.100 -0.777 0.000 0.985 256 G HN 2.664 nan 8.290 nan 0.000 0.555 257 T N -1.977 112.409 114.554 -0.280 0.000 3.007 257 T HA 0.051 4.401 4.350 -0.000 0.000 0.270 257 T C 1.572 176.299 174.700 0.045 0.000 1.107 257 T CA 1.904 63.957 62.100 -0.078 0.000 1.118 257 T CB -0.117 68.720 68.868 -0.052 0.000 0.889 257 T HN 0.426 nan 8.240 nan 0.000 0.506 258 D N 1.249 121.720 120.400 0.119 0.000 2.350 258 D HA 0.064 4.704 4.640 -0.000 0.000 0.216 258 D C 1.769 178.241 176.300 0.287 0.000 0.968 258 D CA 0.392 54.564 54.000 0.288 0.000 0.894 258 D CB -0.206 40.785 40.800 0.319 0.000 0.909 258 D HN 0.433 nan 8.370 nan 0.000 0.520 259 L N 0.315 121.629 121.223 0.151 0.000 2.313 259 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 259 L C 1.766 178.676 176.870 0.068 0.000 1.119 259 L CA 0.381 55.286 54.840 0.108 0.000 0.809 259 L CB -0.208 41.889 42.059 0.065 0.000 0.933 259 L HN -0.048 nan 8.230 nan 0.000 0.449 260 N N 0.913 119.650 118.700 0.061 0.000 2.188 260 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 260 N C 1.815 177.338 175.510 0.022 0.000 1.018 260 N CA 1.209 54.280 53.050 0.035 0.000 0.858 260 N CB -0.206 38.300 38.487 0.031 0.000 0.989 260 N HN 0.311 nan 8.380 nan 0.000 0.426 261 I N 0.922 121.513 120.570 0.036 0.000 2.800 261 I HA -0.150 4.020 4.170 -0.000 0.000 0.266 261 I C 0.331 176.394 176.117 -0.090 0.000 1.249 261 I CA 0.712 61.991 61.300 -0.034 0.000 1.458 261 I CB -0.288 37.671 38.000 -0.067 0.000 1.093 261 I HN -0.008 nan 8.210 nan 0.000 0.466 262 I N 1.309 121.850 120.570 -0.048 0.000 2.304 262 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 262 I C 0.968 177.071 176.117 -0.023 0.000 1.018 262 I CA -0.521 60.752 61.300 -0.045 0.000 1.260 262 I CB 0.929 38.918 38.000 -0.019 0.000 1.390 262 I HN 0.082 nan 8.210 nan 0.000 0.475 263 T N 1.156 115.695 114.554 -0.026 0.000 2.856 263 T HA 0.007 4.357 4.350 -0.000 0.000 0.306 263 T C 1.256 175.954 174.700 -0.002 0.000 1.062 263 T CA -0.449 61.641 62.100 -0.018 0.000 1.083 263 T CB 1.406 70.258 68.868 -0.027 0.000 0.984 263 T HN 0.565 nan 8.240 nan 0.000 0.542 264 S N 0.816 116.512 115.700 -0.005 0.000 2.399 264 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 264 S C 2.277 176.883 174.600 0.010 0.000 1.022 264 S CA 1.187 59.385 58.200 -0.003 0.000 0.983 264 S CB -1.136 62.058 63.200 -0.011 0.000 0.803 264 S HN 0.887 nan 8.310 nan 0.000 0.480 265 A N 0.814 123.643 122.820 0.013 0.000 1.858 265 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 265 A C 2.099 179.737 177.584 0.090 0.000 1.190 265 A CA 1.690 53.747 52.037 0.033 0.000 0.617 265 A CB -0.837 18.168 19.000 0.009 0.000 0.827 265 A HN 0.666 nan 8.150 nan 0.000 0.443 266 Q N -0.326 119.540 119.800 0.110 0.000 2.061 266 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 266 Q C 2.509 178.595 176.000 0.144 0.000 0.984 266 Q CA 1.831 57.781 55.803 0.245 0.000 0.846 266 Q CB -0.247 28.622 28.738 0.219 0.000 0.902 266 Q HN 0.636 nan 8.270 nan 0.000 0.421 267 S N 0.909 116.651 115.700 0.070 0.000 2.359 267 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 267 S C 1.677 176.320 174.600 0.072 0.000 1.035 267 S CA 1.195 59.420 58.200 0.042 0.000 1.018 267 S CB -0.411 62.799 63.200 0.016 0.000 0.876 267 S HN 0.399 nan 8.310 nan 0.000 0.448 268 N N 1.194 119.926 118.700 0.053 0.000 2.223 268 N HA -0.139 4.600 4.740 -0.000 0.000 0.185 268 N C 0.874 176.441 175.510 0.096 0.000 1.016 268 N CA 1.141 54.222 53.050 0.051 0.000 0.863 268 N CB -0.224 38.278 38.487 0.024 0.000 0.983 268 N HN 0.348 nan 8.380 nan 0.000 0.429 269 D N 0.432 120.891 120.400 0.098 0.000 2.277 269 D HA -0.041 4.598 4.640 -0.000 0.000 0.208 269 D C 1.941 178.257 176.300 0.026 0.000 0.962 269 D CA 0.166 54.212 54.000 0.078 0.000 0.865 269 D CB 0.281 41.167 40.800 0.143 0.000 0.939 269 D HN 0.330 nan 8.370 nan 0.000 0.510 270 I N 0.224 120.826 120.570 0.054 0.000 2.233 270 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 270 I C 2.342 178.585 176.117 0.210 0.000 1.093 270 I CA 0.825 62.175 61.300 0.083 0.000 1.380 270 I CB -1.249 36.808 38.000 0.096 0.000 1.067 270 I HN 0.006 nan 8.210 nan 0.000 0.413 271 Y N 2.365 122.703 120.300 0.063 0.000 2.070 271 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 271 Y C 2.878 178.731 175.900 -0.079 0.000 1.148 271 Y CA 2.568 60.569 58.100 -0.165 0.000 1.125 271 Y CB -0.723 37.492 38.460 -0.409 0.000 0.975 271 Y HN 0.082 nan 8.280 nan 0.000 0.492 272 T N 1.128 115.697 114.554 0.025 0.000 2.624 272 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 272 T C 1.741 176.357 174.700 -0.139 0.000 1.041 272 T CA 1.887 63.946 62.100 -0.069 0.000 1.159 272 T CB -0.479 68.397 68.868 0.013 0.000 0.863 272 T HN 0.467 nan 8.240 nan 0.000 0.434 273 N N 0.713 119.369 118.700 -0.073 0.000 2.142 273 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 273 N C 1.879 177.325 175.510 -0.108 0.000 1.023 273 N CA 0.844 53.850 53.050 -0.074 0.000 0.852 273 N CB -0.328 38.130 38.487 -0.049 0.000 0.998 273 N HN 0.184 nan 8.380 nan 0.000 0.424 274 L N 1.472 122.640 121.223 -0.092 0.000 2.017 274 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 274 L C 2.212 178.896 176.870 -0.310 0.000 1.073 274 L CA 1.129 55.875 54.840 -0.158 0.000 0.745 274 L CB -0.812 41.244 42.059 -0.004 0.000 0.894 274 L HN 0.072 nan 8.230 nan 0.000 0.432 275 L N -0.189 120.789 121.223 -0.408 0.000 2.042 275 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 275 L C 2.487 179.106 176.870 -0.418 0.000 1.076 275 L CA 2.155 56.489 54.840 -0.842 0.000 0.749 275 L CB -1.117 40.228 42.059 -1.189 0.000 0.893 275 L HN 0.299 nan 8.230 nan 0.000 0.432 276 A N -0.956 121.698 122.820 -0.278 0.000 1.877 276 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 276 A C 2.052 179.569 177.584 -0.110 0.000 1.186 276 A CA 1.872 53.812 52.037 -0.161 0.000 0.620 276 A CB -0.854 18.080 19.000 -0.109 0.000 0.822 276 A HN 0.550 nan 8.150 nan 0.000 0.443 277 D N -1.323 119.016 120.400 -0.102 0.000 2.144 277 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 277 D C 1.658 177.954 176.300 -0.008 0.000 0.984 277 D CA 1.248 55.203 54.000 -0.075 0.000 0.834 277 D CB -0.262 40.501 40.800 -0.061 0.000 0.955 277 D HN 0.536 nan 8.370 nan 0.000 0.465 278 Y N 1.290 121.490 120.300 -0.167 0.000 2.263 278 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 278 Y C 2.285 178.069 175.900 -0.192 0.000 1.130 278 Y CA 0.396 58.384 58.100 -0.187 0.000 1.179 278 Y CB -0.439 38.082 38.460 0.101 0.000 0.998 278 Y HN -0.035 nan 8.280 nan 0.000 0.532 279 K N 0.005 120.409 120.400 0.007 0.000 2.147 279 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 279 K C 2.208 178.775 176.600 -0.056 0.000 1.049 279 K CA 0.991 57.259 56.287 -0.033 0.000 0.936 279 K CB 0.005 32.466 32.500 -0.065 0.000 0.722 279 K HN 0.001 nan 8.250 nan 0.000 0.446 280 K N 1.654 122.004 120.400 -0.082 0.000 2.002 280 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 280 K C 1.972 178.489 176.600 -0.138 0.000 1.048 280 K CA 1.407 57.642 56.287 -0.087 0.000 0.930 280 K CB -0.256 32.191 32.500 -0.089 0.000 0.714 280 K HN 0.110 nan 8.250 nan 0.000 0.438 281 I N 1.142 121.539 120.570 -0.288 0.000 2.286 281 I HA -0.269 3.900 4.170 -0.000 0.000 0.248 281 I C 2.459 178.379 176.117 -0.329 0.000 1.115 281 I CA 1.083 62.099 61.300 -0.472 0.000 1.392 281 I CB -0.317 37.114 38.000 -0.949 0.000 1.065 281 I HN 0.148 nan 8.210 nan 0.000 0.418 282 A N 0.770 123.470 122.820 -0.200 0.000 1.873 282 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 282 A C 2.514 180.123 177.584 0.043 0.000 1.193 282 A CA 2.593 54.604 52.037 -0.043 0.000 0.629 282 A CB -1.039 17.982 19.000 0.036 0.000 0.826 282 A HN 0.520 nan 8.150 nan 0.000 0.447 283 S N -0.695 115.018 115.700 0.021 0.000 2.423 283 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 283 S C 1.910 176.538 174.600 0.046 0.000 1.014 283 S CA 1.516 59.746 58.200 0.050 0.000 0.965 283 S CB -0.257 62.957 63.200 0.024 0.000 0.785 283 S HN 0.596 nan 8.310 nan 0.000 0.495 284 K N 0.406 120.806 120.400 0.001 0.000 2.025 284 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 284 K C 2.149 178.789 176.600 0.067 0.000 1.049 284 K CA 1.260 57.555 56.287 0.014 0.000 0.933 284 K CB -0.362 32.119 32.500 -0.033 0.000 0.714 284 K HN 0.375 nan 8.250 nan 0.000 0.438 285 L N 1.109 122.368 121.223 0.060 0.000 2.131 285 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 285 L C 1.867 178.882 176.870 0.243 0.000 1.092 285 L CA 1.718 56.649 54.840 0.151 0.000 0.759 285 L CB -0.446 41.602 42.059 -0.018 0.000 0.903 285 L HN 0.066 nan 8.230 nan 0.000 0.435 286 S N -0.566 115.315 115.700 0.302 0.000 2.419 286 S HA -0.144 4.325 4.470 -0.000 0.000 0.233 286 S C 1.765 176.459 174.600 0.156 0.000 1.016 286 S CA 1.229 59.622 58.200 0.322 0.000 0.974 286 S CB -0.239 63.093 63.200 0.221 0.000 0.786 286 S HN 0.515 nan 8.310 nan 0.000 0.492 287 K N 0.999 121.458 120.400 0.098 0.000 2.400 287 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 287 K C 0.080 176.684 176.600 0.007 0.000 1.033 287 K CA 0.024 56.337 56.287 0.043 0.000 1.021 287 K CB 0.068 32.583 32.500 0.025 0.000 0.808 287 K HN 0.138 nan 8.250 nan 0.000 0.505 288 V N 3.156 123.063 119.914 -0.011 0.000 2.584 288 V HA -0.119 4.000 4.120 -0.000 0.000 0.303 288 V C 0.671 176.710 176.094 -0.092 0.000 1.035 288 V CA 0.269 62.484 62.300 -0.143 0.000 1.172 288 V CB 0.180 31.798 31.823 -0.340 0.000 0.896 288 V HN 0.315 nan 8.190 nan 0.000 0.486 289 Q N 3.765 123.502 119.800 -0.106 0.000 2.414 289 Q HA 0.029 4.368 4.340 -0.000 0.000 0.288 289 Q C 0.693 176.676 176.000 -0.028 0.000 1.086 289 Q CA 0.971 56.742 55.803 -0.052 0.000 0.943 289 Q CB 0.964 29.673 28.738 -0.048 0.000 1.282 289 Q HN 0.739 nan 8.270 nan 0.000 0.438 290 V N -0.198 119.716 119.914 -0.001 0.000 3.578 290 V HA 0.157 4.277 4.120 -0.000 0.000 0.290 290 V C 1.573 177.681 176.094 0.023 0.000 1.376 290 V CA 0.747 63.059 62.300 0.020 0.000 1.083 290 V CB 0.162 32.000 31.823 0.024 0.000 0.911 290 V HN 0.743 nan 8.190 nan 0.000 0.433 291 S N 1.793 117.502 115.700 0.015 0.000 2.359 291 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 291 S C 1.221 175.839 174.600 0.029 0.000 1.039 291 S CA 1.932 60.143 58.200 0.018 0.000 1.042 291 S CB -0.651 62.557 63.200 0.013 0.000 0.915 291 S HN 0.752 nan 8.310 nan 0.000 0.439 292 N N 1.219 119.941 118.700 0.037 0.000 2.457 292 N HA 0.290 5.029 4.740 -0.000 0.000 0.250 292 N C -1.881 173.670 175.510 0.067 0.000 0.982 292 N CA -2.032 51.048 53.050 0.052 0.000 0.941 292 N CB 1.830 40.354 38.487 0.061 0.000 1.120 292 N HN 0.240 nan 8.380 nan 0.000 0.505 293 P HA -0.070 nan 4.420 nan 0.000 0.223 293 P C 1.198 178.548 177.300 0.084 0.000 1.151 293 P CA 0.685 63.826 63.100 0.068 0.000 0.787 293 P CB 0.489 32.220 31.700 0.052 0.000 0.788 294 L N -1.346 119.927 121.223 0.083 0.000 2.633 294 L HA -0.041 4.299 4.340 -0.000 0.000 0.235 294 L C 1.958 178.910 176.870 0.137 0.000 1.163 294 L CA 0.173 55.069 54.840 0.092 0.000 0.859 294 L CB -0.649 41.457 42.059 0.079 0.000 0.973 294 L HN -0.032 nan 8.230 nan 0.000 0.451 295 L N -0.729 120.594 121.223 0.168 0.000 2.567 295 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 295 L C 1.821 178.866 176.870 0.292 0.000 1.119 295 L CA 0.997 55.998 54.840 0.267 0.000 0.871 295 L CB -0.542 41.675 42.059 0.262 0.000 1.036 295 L HN 0.233 nan 8.230 nan 0.000 0.459 296 N N -0.050 118.768 118.700 0.198 0.000 2.120 296 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 296 N C -1.013 174.589 175.510 0.154 0.000 1.024 296 N CA 1.062 54.222 53.050 0.184 0.000 0.852 296 N CB -0.584 37.981 38.487 0.129 0.000 1.003 296 N HN 0.265 nan 8.380 nan 0.000 0.424 297 P HA -0.135 nan 4.420 nan 0.000 0.217 297 P C 0.741 177.998 177.300 -0.072 0.000 1.150 297 P CA 1.018 64.115 63.100 -0.005 0.000 0.832 297 P CB 0.018 31.687 31.700 -0.051 0.000 0.787 298 Y N 0.441 120.713 120.300 -0.047 0.000 2.314 298 Y HA -0.096 4.453 4.550 -0.000 0.000 0.293 298 Y C 2.059 177.865 175.900 -0.156 0.000 1.129 298 Y CA 1.317 59.284 58.100 -0.222 0.000 1.201 298 Y CB -0.468 37.845 38.460 -0.246 0.000 0.999 298 Y HN -0.122 nan 8.280 nan 0.000 0.541 299 K N -0.277 120.330 120.400 0.344 0.000 2.057 299 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 299 K C 1.507 178.238 176.600 0.220 0.000 1.049 299 K CA 1.649 58.191 56.287 0.426 0.000 0.931 299 K CB -0.211 32.546 32.500 0.429 0.000 0.714 299 K HN 0.224 nan 8.250 nan 0.000 0.440 300 D N 0.603 121.081 120.400 0.131 0.000 2.149 300 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 300 D C 1.890 178.179 176.300 -0.019 0.000 0.990 300 D CA 0.772 54.819 54.000 0.078 0.000 0.839 300 D CB -0.247 40.577 40.800 0.040 0.000 0.948 300 D HN -0.090 nan 8.370 nan 0.000 0.460 301 V N 0.472 120.275 119.914 -0.183 0.000 2.287 301 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 301 V C 2.028 177.978 176.094 -0.241 0.000 1.053 301 V CA 1.433 63.532 62.300 -0.336 0.000 1.027 301 V CB -0.534 30.887 31.823 -0.670 0.000 0.646 301 V HN 0.105 nan 8.190 nan 0.000 0.447 302 F N 0.414 120.410 119.950 0.077 0.000 2.259 302 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 302 F C 2.433 178.306 175.800 0.122 0.000 1.088 302 F CA 1.234 59.319 58.000 0.142 0.000 1.358 302 F CB -0.768 38.441 39.000 0.348 0.000 1.040 302 F HN 0.269 nan 8.300 nan 0.000 0.505 303 E N 0.769 121.094 120.200 0.208 0.000 2.051 303 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 303 E C 2.317 179.015 176.600 0.163 0.000 0.991 303 E CA 1.316 57.810 56.400 0.156 0.000 0.799 303 E CB -0.206 29.619 29.700 0.210 0.000 0.748 303 E HN 0.266 nan 8.360 nan 0.000 0.449 304 A N 1.422 124.304 122.820 0.104 0.000 1.930 304 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 304 A C 2.164 179.772 177.584 0.040 0.000 1.175 304 A CA 1.563 53.641 52.037 0.068 0.000 0.627 304 A CB -0.489 18.524 19.000 0.022 0.000 0.815 304 A HN 0.245 nan 8.150 nan 0.000 0.443 305 K N -1.413 118.967 120.400 -0.033 0.000 2.057 305 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 305 K C 0.936 177.361 176.600 -0.292 0.000 1.049 305 K CA 1.617 57.769 56.287 -0.225 0.000 0.931 305 K CB -0.236 31.987 32.500 -0.462 0.000 0.714 305 K HN 0.601 nan 8.250 nan 0.000 0.440 306 Y N -0.071 120.248 120.300 0.031 0.000 2.493 306 Y HA 0.236 4.786 4.550 -0.000 0.000 0.275 306 Y C 0.803 176.779 175.900 0.126 0.000 1.183 306 Y CA 0.046 58.109 58.100 -0.062 0.000 1.258 306 Y CB 0.840 39.130 38.460 -0.284 0.000 1.108 306 Y HN 0.269 nan 8.280 nan 0.000 0.521 307 G N 1.700 110.647 108.800 0.244 0.000 2.350 307 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.298 307 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.298 307 G C -0.352 174.702 174.900 0.257 0.000 1.037 307 G CA 0.014 45.260 45.100 0.244 0.000 1.074 307 G HN 0.335 nan 8.290 nan 0.000 0.511 308 L N -0.395 120.975 121.223 0.246 0.000 2.344 308 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 308 L C -0.047 176.977 176.870 0.256 0.000 1.035 308 L CA -1.207 53.788 54.840 0.258 0.000 0.807 308 L CB 1.205 43.431 42.059 0.278 0.000 1.237 308 L HN 0.002 nan 8.230 nan 0.000 0.442 309 D N 0.718 121.258 120.400 0.234 0.000 2.299 309 D HA 0.405 5.045 4.640 -0.000 0.000 0.243 309 D C -0.741 175.666 176.300 0.178 0.000 0.982 309 D CA -0.462 53.647 54.000 0.181 0.000 0.924 309 D CB 2.391 43.265 40.800 0.123 0.000 1.238 309 D HN 0.283 nan 8.370 nan 0.000 0.484 310 K N 1.145 121.598 120.400 0.089 0.000 2.323 310 K HA 0.296 4.616 4.320 -0.000 0.000 0.259 310 K C -0.909 175.658 176.600 -0.053 0.000 0.947 310 K CA -0.731 55.515 56.287 -0.068 0.000 0.819 310 K CB 1.101 33.515 32.500 -0.144 0.000 1.109 310 K HN 0.388 nan 8.250 nan 0.000 0.429 311 D N 2.749 123.103 120.400 -0.076 0.000 2.451 311 D HA 0.207 4.847 4.640 -0.000 0.000 0.259 311 D C 0.962 177.231 176.300 -0.050 0.000 1.201 311 D CA -0.420 53.556 54.000 -0.040 0.000 1.028 311 D CB 0.708 41.493 40.800 -0.025 0.000 1.095 311 D HN 0.396 nan 8.370 nan 0.000 0.539 312 A N -0.208 122.596 122.820 -0.027 0.000 1.978 312 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 312 A C 1.955 179.520 177.584 -0.031 0.000 1.170 312 A CA 1.619 53.642 52.037 -0.023 0.000 0.636 312 A CB -0.891 18.103 19.000 -0.011 0.000 0.810 312 A HN 0.462 nan 8.150 nan 0.000 0.448 313 S N -1.664 114.015 115.700 -0.036 0.000 2.593 313 S HA 0.357 4.826 4.470 -0.000 0.000 0.217 313 S C 1.407 175.970 174.600 -0.061 0.000 0.966 313 S CA 0.771 58.949 58.200 -0.036 0.000 0.914 313 S CB 0.044 63.229 63.200 -0.025 0.000 0.776 313 S HN 1.623 nan 8.310 nan 0.000 0.523 314 G N 1.475 110.215 108.800 -0.101 0.000 2.159 314 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.256 314 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.256 314 G C 0.004 174.738 174.900 -0.277 0.000 0.977 314 G CA -0.289 44.705 45.100 -0.177 0.000 0.652 314 G HN 0.423 nan 8.290 nan 0.000 0.531 315 I N 0.725 121.187 120.570 -0.181 0.000 2.474 315 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 315 I C 0.535 176.560 176.117 -0.153 0.000 1.048 315 I CA -1.326 59.899 61.300 -0.125 0.000 1.383 315 I CB 0.200 38.185 38.000 -0.025 0.000 1.412 315 I HN 0.021 nan 8.210 nan 0.000 0.531 316 Y N 3.664 124.000 120.300 0.061 0.000 2.310 316 Y HA 0.449 4.998 4.550 -0.000 0.000 0.326 316 Y C 0.762 176.697 175.900 0.058 0.000 1.151 316 Y CA -0.231 57.914 58.100 0.075 0.000 1.195 316 Y CB 1.481 40.001 38.460 0.100 0.000 1.210 316 Y HN 0.625 nan 8.280 nan 0.000 0.483 317 S N 0.046 115.888 115.700 0.237 0.000 2.556 317 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 317 S C -1.463 173.229 174.600 0.155 0.000 1.135 317 S CA -1.099 57.189 58.200 0.146 0.000 0.858 317 S CB 0.962 64.218 63.200 0.093 0.000 1.114 317 S HN 0.318 nan 8.310 nan 0.000 0.468 318 V N 3.100 123.087 119.914 0.121 0.000 2.555 318 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 318 V C 0.571 176.748 176.094 0.139 0.000 1.044 318 V CA -0.501 61.892 62.300 0.153 0.000 1.026 318 V CB 0.649 32.545 31.823 0.123 0.000 0.981 318 V HN 0.934 nan 8.190 nan 0.000 0.480 319 N N 5.119 123.930 118.700 0.185 0.000 2.414 319 N HA 0.145 4.884 4.740 -0.000 0.000 0.256 319 N C 0.924 176.554 175.510 0.199 0.000 1.029 319 N CA -0.585 52.562 53.050 0.162 0.000 0.948 319 N CB 1.240 39.822 38.487 0.158 0.000 1.102 319 N HN 0.487 nan 8.380 nan 0.000 0.496 320 I N 3.038 123.699 120.570 0.152 0.000 2.248 320 I HA -0.288 3.881 4.170 -0.000 0.000 0.248 320 I C 1.763 178.021 176.117 0.236 0.000 1.107 320 I CA 0.904 62.314 61.300 0.184 0.000 1.373 320 I CB -0.974 37.093 38.000 0.112 0.000 1.055 320 I HN 0.588 nan 8.210 nan 0.000 0.418 321 N N 1.413 120.218 118.700 0.175 0.000 2.106 321 N HA -0.166 4.573 4.740 -0.000 0.000 0.188 321 N C 1.810 177.426 175.510 0.177 0.000 1.029 321 N CA 1.227 54.371 53.050 0.156 0.000 0.848 321 N CB -0.181 38.374 38.487 0.113 0.000 1.007 321 N HN 0.480 nan 8.380 nan 0.000 0.423 322 K N 0.329 120.844 120.400 0.191 0.000 2.057 322 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 322 K C 1.954 178.696 176.600 0.237 0.000 1.050 322 K CA 0.757 57.159 56.287 0.192 0.000 0.935 322 K CB -0.330 32.288 32.500 0.197 0.000 0.715 322 K HN 0.059 nan 8.250 nan 0.000 0.439 323 F N 2.854 122.911 119.950 0.178 0.000 2.161 323 F HA -0.242 4.284 4.527 -0.000 0.000 0.300 323 F C 1.723 177.654 175.800 0.219 0.000 1.089 323 F CA 1.460 59.585 58.000 0.209 0.000 1.282 323 F CB -0.109 38.972 39.000 0.134 0.000 1.010 323 F HN 0.053 nan 8.300 nan 0.000 0.485 324 N N 0.552 119.431 118.700 0.299 0.000 2.188 324 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 324 N C 1.435 177.033 175.510 0.147 0.000 1.018 324 N CA 1.514 54.715 53.050 0.250 0.000 0.858 324 N CB -0.590 38.050 38.487 0.254 0.000 0.989 324 N HN 0.383 nan 8.380 nan 0.000 0.426 325 D N 1.058 121.522 120.400 0.106 0.000 2.144 325 D HA -0.049 4.590 4.640 -0.000 0.000 0.199 325 D C 2.117 178.422 176.300 0.008 0.000 0.984 325 D CA 0.490 54.525 54.000 0.059 0.000 0.834 325 D CB -0.130 40.705 40.800 0.058 0.000 0.955 325 D HN 0.298 nan 8.370 nan 0.000 0.465 326 I N 0.188 120.747 120.570 -0.018 0.000 2.179 326 I HA -0.255 3.914 4.170 -0.000 0.000 0.242 326 I C 2.290 178.296 176.117 -0.185 0.000 1.088 326 I CA 0.689 61.921 61.300 -0.113 0.000 1.357 326 I CB -0.222 37.742 38.000 -0.060 0.000 1.051 326 I HN -0.126 nan 8.210 nan 0.000 0.409 327 F N 1.866 121.626 119.950 -0.317 0.000 2.126 327 F HA -0.284 4.242 4.527 -0.000 0.000 0.299 327 F C 2.593 178.362 175.800 -0.052 0.000 1.096 327 F CA 1.937 59.819 58.000 -0.197 0.000 1.255 327 F CB -0.245 38.703 39.000 -0.088 0.000 0.997 327 F HN -0.118 nan 8.300 nan 0.000 0.479 328 K N 0.307 120.771 120.400 0.106 0.000 2.032 328 K HA -0.252 4.067 4.320 -0.000 0.000 0.209 328 K C 2.232 178.756 176.600 -0.126 0.000 1.048 328 K CA 1.760 58.064 56.287 0.027 0.000 0.927 328 K CB -0.196 32.325 32.500 0.035 0.000 0.712 328 K HN 0.154 nan 8.250 nan 0.000 0.441 329 K N 0.549 120.853 120.400 -0.161 0.000 2.032 329 K HA -0.117 4.202 4.320 -0.000 0.000 0.209 329 K C 2.092 178.555 176.600 -0.229 0.000 1.048 329 K CA 1.649 57.812 56.287 -0.207 0.000 0.927 329 K CB -0.098 32.311 32.500 -0.151 0.000 0.712 329 K HN 0.148 nan 8.250 nan 0.000 0.441 330 L N -0.831 120.160 121.223 -0.387 0.000 2.046 330 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 330 L C 1.473 177.990 176.870 -0.588 0.000 1.077 330 L CA 1.260 55.758 54.840 -0.570 0.000 0.747 330 L CB -0.191 41.234 42.059 -1.056 0.000 0.896 330 L HN 0.259 nan 8.230 nan 0.000 0.432 331 Y N -2.284 117.898 120.300 -0.196 0.000 2.507 331 Y HA 0.153 4.703 4.550 -0.000 0.000 0.254 331 Y C 2.388 178.232 175.900 -0.094 0.000 1.171 331 Y CA -0.146 57.882 58.100 -0.122 0.000 1.238 331 Y CB 0.098 38.399 38.460 -0.265 0.000 1.148 331 Y HN -0.032 nan 8.280 nan 0.000 0.525 332 S N -0.282 115.349 115.700 -0.115 0.000 2.436 332 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 332 S C 0.132 174.590 174.600 -0.237 0.000 1.014 332 S CA 0.377 58.445 58.200 -0.219 0.000 0.950 332 S CB -0.276 62.682 63.200 -0.403 0.000 0.784 332 S HN 0.154 nan 8.310 nan 0.000 0.504 333 F N 2.651 122.570 119.950 -0.052 0.000 2.445 333 F HA 0.388 4.915 4.527 -0.000 0.000 0.359 333 F C 0.955 176.708 175.800 -0.079 0.000 1.101 333 F CA -0.417 57.533 58.000 -0.082 0.000 1.177 333 F CB 0.626 39.542 39.000 -0.140 0.000 1.110 333 F HN -0.087 nan 8.300 nan 0.000 0.522 334 T N -0.910 113.701 114.554 0.096 0.000 2.894 334 T HA 0.265 4.615 4.350 -0.000 0.000 0.309 334 T C 0.530 175.196 174.700 -0.057 0.000 1.208 334 T CA -0.836 61.268 62.100 0.008 0.000 1.016 334 T CB 1.724 70.611 68.868 0.033 0.000 1.192 334 T HN 0.660 nan 8.240 nan 0.000 0.491 335 E N 0.510 120.630 120.200 -0.132 0.000 2.110 335 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 335 E C 1.209 177.645 176.600 -0.275 0.000 0.988 335 E CA 0.973 57.267 56.400 -0.178 0.000 0.804 335 E CB -0.137 29.506 29.700 -0.095 0.000 0.745 335 E HN 0.656 nan 8.360 nan 0.000 0.458 336 F N 2.062 121.696 119.950 -0.527 0.000 2.102 336 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 336 F C 1.845 177.521 175.800 -0.207 0.000 1.105 336 F CA 1.863 59.598 58.000 -0.442 0.000 1.239 336 F CB -0.099 38.644 39.000 -0.429 0.000 0.991 336 F HN 0.030 nan 8.300 nan 0.000 0.474 337 D N 0.127 120.485 120.400 -0.070 0.000 2.183 337 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 337 D C 2.461 178.717 176.300 -0.074 0.000 0.969 337 D CA 1.030 54.981 54.000 -0.080 0.000 0.842 337 D CB -0.368 40.439 40.800 0.012 0.000 0.957 337 D HN 0.335 nan 8.370 nan 0.000 0.484 338 L N 0.772 121.971 121.223 -0.040 0.000 2.156 338 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 338 L C 2.526 179.425 176.870 0.048 0.000 1.095 338 L CA 0.690 55.568 54.840 0.063 0.000 0.770 338 L CB -0.278 41.788 42.059 0.012 0.000 0.914 338 L HN -0.038 nan 8.230 nan 0.000 0.439 339 A N -0.367 122.367 122.820 -0.144 0.000 1.933 339 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 339 A C 2.346 179.847 177.584 -0.140 0.000 1.175 339 A CA 2.281 54.208 52.037 -0.184 0.000 0.628 339 A CB -0.833 17.956 19.000 -0.352 0.000 0.814 339 A HN 0.355 nan 8.150 nan 0.000 0.444 340 T N 0.162 114.589 114.554 -0.213 0.000 2.684 340 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 340 T C 1.855 176.539 174.700 -0.027 0.000 1.036 340 T CA 1.906 63.917 62.100 -0.148 0.000 1.148 340 T CB -0.228 68.533 68.868 -0.178 0.000 0.863 340 T HN 0.581 nan 8.240 nan 0.000 0.436 341 K N -0.077 120.331 120.400 0.013 0.000 2.365 341 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 341 K C 1.308 177.880 176.600 -0.048 0.000 1.045 341 K CA 0.815 57.100 56.287 -0.004 0.000 0.962 341 K CB -0.073 32.432 32.500 0.008 0.000 0.759 341 K HN 0.337 nan 8.250 nan 0.000 0.469 342 F N 1.127 121.042 119.950 -0.059 0.000 2.695 342 F HA 0.094 4.621 4.527 -0.001 0.000 0.303 342 F C -0.158 175.636 175.800 -0.009 0.000 1.091 342 F CA -0.206 57.768 58.000 -0.043 0.000 1.300 342 F CB 0.191 39.157 39.000 -0.057 0.000 1.071 342 F HN -0.073 nan 8.300 nan 0.000 0.578 343 Q N 0.532 120.422 119.800 0.150 0.000 2.452 343 Q HA -0.168 4.172 4.340 -0.000 0.000 0.318 343 Q C -1.064 175.121 176.000 0.308 0.000 1.386 343 Q CA 0.003 55.951 55.803 0.241 0.000 0.872 343 Q CB -1.701 27.143 28.738 0.176 0.000 1.151 343 Q HN 0.136 nan 8.270 nan 0.000 0.417 344 V N 0.461 120.391 119.914 0.027 0.000 2.680 344 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 344 V C 0.121 175.803 176.094 -0.686 0.000 1.052 344 V CA -1.009 61.198 62.300 -0.155 0.000 0.908 344 V CB 2.082 33.877 31.823 -0.047 0.000 1.001 344 V HN 0.167 nan 8.190 nan 0.000 0.431 345 K N 2.551 122.431 120.400 -0.866 0.000 2.412 345 K HA 0.338 4.657 4.320 -0.000 0.000 0.281 345 K C -0.664 175.748 176.600 -0.315 0.000 1.027 345 K CA 0.276 55.988 56.287 -0.958 0.000 0.989 345 K CB 0.464 32.427 32.500 -0.895 0.000 0.935 345 K HN 0.832 nan 8.250 nan 0.000 0.475 346 C N 5.905 125.017 119.300 -0.314 0.000 2.634 346 C HA 0.667 5.126 4.460 -0.000 0.000 0.313 346 C C -0.308 174.504 174.990 -0.296 0.000 1.198 346 C CA -0.964 57.885 59.018 -0.281 0.000 1.605 346 C CB 0.680 28.228 27.740 -0.319 0.000 2.196 346 C HN 1.093 nan 8.230 nan 0.000 0.486 347 R N 3.408 123.515 120.500 -0.654 0.000 2.649 347 R HA 0.317 4.657 4.340 -0.000 0.000 0.270 347 R C 0.822 177.216 176.300 0.157 0.000 1.105 347 R CA -0.101 55.694 56.100 -0.509 0.000 1.193 347 R CB 0.396 30.185 30.300 -0.851 0.000 1.120 347 R HN 0.787 nan 8.270 nan 0.000 0.561 348 Q N 0.243 120.135 119.800 0.152 0.000 2.083 348 Q HA -0.048 4.291 4.340 -0.000 0.000 0.198 348 Q C -0.009 176.080 176.000 0.148 0.000 0.969 348 Q CA 1.823 57.740 55.803 0.189 0.000 0.838 348 Q CB 0.294 29.117 28.738 0.141 0.000 0.900 348 Q HN 0.722 nan 8.270 nan 0.000 0.436 349 T N -1.860 112.648 114.554 -0.077 0.000 2.889 349 T HA 0.188 4.538 4.350 -0.000 0.000 0.315 349 T C -0.343 173.827 174.700 -0.883 0.000 1.291 349 T CA -0.611 61.252 62.100 -0.394 0.000 1.028 349 T CB 0.379 69.154 68.868 -0.156 0.000 1.235 349 T HN 0.201 nan 8.240 nan 0.000 0.491 350 Y N 4.558 123.994 120.300 -1.440 0.000 2.165 350 Y HA 0.161 4.710 4.550 -0.001 0.000 0.286 350 Y C 1.023 176.630 175.900 -0.489 0.000 1.155 350 Y CA 1.157 58.600 58.100 -1.095 0.000 1.164 350 Y CB -0.039 37.912 38.460 -0.849 0.000 0.978 350 Y HN 0.529 nan 8.280 nan 0.000 0.513 351 I N 1.286 121.569 120.570 -0.479 0.000 2.872 351 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 351 I C 0.909 176.844 176.117 -0.302 0.000 1.216 351 I CA 1.344 62.438 61.300 -0.342 0.000 1.424 351 I CB -0.458 37.458 38.000 -0.140 0.000 1.351 351 I HN 0.488 nan 8.210 nan 0.000 0.592 352 G N 5.655 114.245 108.800 -0.349 0.000 2.362 352 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.656 352 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.656 352 G C -1.237 173.279 174.900 -0.641 0.000 1.376 352 G CA -0.819 43.967 45.100 -0.523 0.000 0.971 352 G HN 0.648 nan 8.290 nan 0.000 0.636 353 Q N -0.102 119.298 119.800 -0.667 0.000 2.322 353 Q HA 0.654 4.993 4.340 -0.000 0.000 0.265 353 Q C -1.381 174.245 176.000 -0.623 0.000 0.985 353 Q CA -0.644 54.884 55.803 -0.457 0.000 0.849 353 Q CB 1.373 29.969 28.738 -0.237 0.000 1.274 353 Q HN 0.506 nan 8.270 nan 0.000 0.449 354 Y N 1.394 121.588 120.300 -0.177 0.000 2.446 354 Y HA 0.321 4.871 4.550 -0.000 0.000 0.345 354 Y C 0.055 175.883 175.900 -0.120 0.000 0.984 354 Y CA -0.846 57.172 58.100 -0.138 0.000 1.058 354 Y CB 1.553 39.874 38.460 -0.232 0.000 1.220 354 Y HN 0.430 nan 8.280 nan 0.000 0.455 355 K N 2.315 122.736 120.400 0.036 0.000 2.368 355 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 355 K C -1.402 175.020 176.600 -0.297 0.000 1.035 355 K CA -0.094 56.109 56.287 -0.140 0.000 0.973 355 K CB 0.369 32.744 32.500 -0.208 0.000 0.957 355 K HN 0.641 nan 8.250 nan 0.000 0.474 356 Y N 3.059 123.012 120.300 -0.579 0.000 2.335 356 Y HA 0.341 4.890 4.550 -0.001 0.000 0.323 356 Y C -0.335 175.085 175.900 -0.801 0.000 1.224 356 Y CA -0.002 57.669 58.100 -0.716 0.000 1.241 356 Y CB 0.856 38.363 38.460 -1.588 0.000 1.235 356 Y HN 0.413 nan 8.280 nan 0.000 0.492 357 F N 0.791 120.676 119.950 -0.109 0.000 2.599 357 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 357 F C -0.395 175.461 175.800 0.093 0.000 1.076 357 F CA -1.475 56.512 58.000 -0.023 0.000 0.937 357 F CB 1.824 40.774 39.000 -0.083 0.000 1.282 357 F HN 0.176 nan 8.300 nan 0.000 0.460 358 K N 2.789 123.371 120.400 0.304 0.000 2.276 358 K HA 0.523 4.843 4.320 -0.000 0.000 0.283 358 K C -1.091 175.480 176.600 -0.048 0.000 1.044 358 K CA -0.316 56.006 56.287 0.058 0.000 0.944 358 K CB 0.536 33.076 32.500 0.067 0.000 1.012 358 K HN 0.612 nan 8.250 nan 0.000 0.472 359 L N 3.190 124.314 121.223 -0.165 0.000 2.349 359 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 359 L C 0.252 177.066 176.870 -0.093 0.000 1.115 359 L CA -0.547 54.231 54.840 -0.104 0.000 0.820 359 L CB 1.531 43.534 42.059 -0.094 0.000 1.135 359 L HN 0.661 nan 8.230 nan 0.000 0.445 360 S N 2.147 117.821 115.700 -0.043 0.000 2.533 360 S HA -0.034 4.435 4.470 -0.000 0.000 0.282 360 S C 0.433 175.031 174.600 -0.004 0.000 1.304 360 S CA -0.396 57.792 58.200 -0.020 0.000 1.063 360 S CB 0.140 63.338 63.200 -0.003 0.000 0.881 360 S HN 0.675 nan 8.310 nan 0.000 0.493 361 N N 2.573 121.267 118.700 -0.009 0.000 1.628 361 N HA -0.174 4.565 4.740 -0.000 0.000 0.321 361 N C 0.575 176.091 175.510 0.011 0.000 1.268 361 N CA 0.333 53.383 53.050 -0.000 0.000 0.886 361 N CB -0.382 38.114 38.487 0.015 0.000 1.182 361 N HN 0.644 nan 8.380 nan 0.000 0.495 362 L N 2.837 124.046 121.223 -0.023 0.000 2.353 362 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 362 L C 1.575 178.478 176.870 0.055 0.000 1.133 362 L CA 0.698 55.518 54.840 -0.033 0.000 0.798 362 L CB -0.165 41.815 42.059 -0.132 0.000 0.922 362 L HN 0.618 nan 8.230 nan 0.000 0.445 363 L N -0.475 120.772 121.223 0.041 0.000 2.627 363 L HA 0.042 4.382 4.340 -0.000 0.000 0.232 363 L C 0.664 177.562 176.870 0.047 0.000 1.150 363 L CA -0.118 54.750 54.840 0.047 0.000 0.917 363 L CB -0.499 41.579 42.059 0.033 0.000 1.104 363 L HN 0.201 nan 8.230 nan 0.000 0.445 364 N N 0.804 119.538 118.700 0.056 0.000 2.462 364 N HA 0.025 4.765 4.740 -0.000 0.000 0.242 364 N C 0.375 175.922 175.510 0.062 0.000 1.010 364 N CA -0.091 52.990 53.050 0.051 0.000 0.939 364 N CB 0.983 39.501 38.487 0.051 0.000 1.127 364 N HN 0.059 nan 8.380 nan 0.000 0.509 365 D N 1.476 121.899 120.400 0.038 0.000 2.350 365 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 365 D C 0.834 177.149 176.300 0.025 0.000 0.968 365 D CA 0.753 54.766 54.000 0.022 0.000 0.894 365 D CB 0.431 41.231 40.800 -0.001 0.000 0.909 365 D HN 0.451 nan 8.370 nan 0.000 0.520 366 S N 0.214 115.935 115.700 0.036 0.000 2.428 366 S HA 0.017 4.487 4.470 -0.000 0.000 0.230 366 S C 2.065 176.704 174.600 0.065 0.000 1.014 366 S CA 0.378 58.600 58.200 0.037 0.000 0.957 366 S CB 0.334 63.552 63.200 0.030 0.000 0.784 366 S HN 0.299 nan 8.310 nan 0.000 0.499 367 I N -1.783 118.846 120.570 0.098 0.000 2.947 367 I HA 0.199 4.368 4.170 -0.000 0.000 0.263 367 I C 0.063 176.334 176.117 0.257 0.000 1.130 367 I CA 0.450 61.855 61.300 0.174 0.000 1.448 367 I CB 0.334 38.440 38.000 0.177 0.000 1.222 367 I HN 0.186 nan 8.210 nan 0.000 0.453 368 Y N 2.613 122.903 120.300 -0.017 0.000 2.433 368 Y HA 0.404 4.953 4.550 -0.001 0.000 0.337 368 Y C -1.211 174.619 175.900 -0.117 0.000 1.026 368 Y CA -1.364 56.633 58.100 -0.173 0.000 1.037 368 Y CB 1.078 39.301 38.460 -0.396 0.000 1.245 368 Y HN 0.158 nan 8.280 nan 0.000 0.443 369 N N 4.448 122.851 118.700 -0.495 0.000 2.455 369 N HA 0.316 5.056 4.740 -0.000 0.000 0.278 369 N C 0.107 175.343 175.510 -0.457 0.000 1.291 369 N CA -0.765 52.077 53.050 -0.347 0.000 0.780 369 N CB 0.784 39.171 38.487 -0.167 0.000 1.520 369 N HN 0.432 nan 8.380 nan 0.000 0.486 370 I N 0.342 120.766 120.570 -0.243 0.000 2.091 370 I HA -0.321 3.848 4.170 -0.000 0.000 0.240 370 I C 2.071 178.095 176.117 -0.154 0.000 1.046 370 I CA 2.499 63.700 61.300 -0.166 0.000 1.306 370 I CB -1.736 36.216 38.000 -0.081 0.000 1.018 370 I HN 0.810 nan 8.210 nan 0.000 0.404 371 S N -0.371 115.249 115.700 -0.133 0.000 2.461 371 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 371 S C 1.493 176.029 174.600 -0.106 0.000 1.005 371 S CA 0.668 58.804 58.200 -0.106 0.000 0.942 371 S CB -0.114 63.034 63.200 -0.087 0.000 0.776 371 S HN 0.613 nan 8.310 nan 0.000 0.514 372 E N 0.330 120.444 120.200 -0.143 0.000 2.508 372 E HA 0.414 4.763 4.350 -0.000 0.000 0.217 372 E C 1.271 177.784 176.600 -0.144 0.000 0.896 372 E CA 0.124 56.463 56.400 -0.102 0.000 1.118 372 E CB 0.768 30.426 29.700 -0.071 0.000 1.133 372 E HN 0.483 nan 8.360 nan 0.000 0.526 373 G N 1.368 109.929 108.800 -0.398 0.000 2.536 373 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.277 373 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.277 373 G C 0.420 175.097 174.900 -0.371 0.000 1.155 373 G CA 0.539 45.210 45.100 -0.715 0.000 0.960 373 G HN 0.202 nan 8.290 nan 0.000 0.544 374 Y N 1.724 122.107 120.300 0.139 0.000 2.448 374 Y HA 0.217 4.766 4.550 -0.001 0.000 0.289 374 Y C 2.296 178.246 175.900 0.084 0.000 1.114 374 Y CA 1.097 59.303 58.100 0.177 0.000 1.235 374 Y CB -0.114 38.463 38.460 0.194 0.000 1.045 374 Y HN 0.416 nan 8.280 nan 0.000 0.554 375 N N 1.131 119.963 118.700 0.221 0.000 2.906 375 N HA 0.115 4.855 4.740 -0.000 0.000 0.282 375 N C -0.694 174.852 175.510 0.060 0.000 1.293 375 N CA -0.130 53.003 53.050 0.139 0.000 1.059 375 N CB -0.452 38.130 38.487 0.158 0.000 1.388 375 N HN 0.187 nan 8.380 nan 0.000 0.533 376 I N 2.275 122.877 120.570 0.053 0.000 2.996 376 I HA -0.156 4.014 4.170 -0.000 0.000 0.285 376 I C 0.288 176.408 176.117 0.005 0.000 1.173 376 I CA -0.173 61.135 61.300 0.013 0.000 1.396 376 I CB -0.899 37.115 38.000 0.023 0.000 1.470 376 I HN 0.466 nan 8.210 nan 0.000 0.586 377 N N 5.939 124.632 118.700 -0.012 0.000 1.660 377 N HA -0.277 4.463 4.740 -0.000 0.000 0.338 377 N C 0.180 175.679 175.510 -0.018 0.000 1.283 377 N CA 1.296 54.333 53.050 -0.021 0.000 0.804 377 N CB 0.116 38.584 38.487 -0.031 0.000 1.049 377 N HN 0.876 nan 8.380 nan 0.000 0.511 378 N N 1.957 120.645 118.700 -0.021 0.000 2.459 378 N HA -0.187 4.553 4.740 -0.000 0.000 0.260 378 N C -0.031 175.469 175.510 -0.018 0.000 1.653 378 N CA 0.622 53.661 53.050 -0.019 0.000 3.283 378 N CB -1.237 37.244 38.487 -0.011 0.000 1.518 378 N HN 0.248 nan 8.380 nan 0.000 1.134 379 L N 2.024 123.246 121.223 -0.001 0.000 2.622 379 L HA 0.107 4.446 4.340 -0.000 0.000 0.233 379 L C 1.809 178.683 176.870 0.007 0.000 1.156 379 L CA 1.004 55.853 54.840 0.015 0.000 0.866 379 L CB -0.444 41.642 42.059 0.045 0.000 0.980 379 L HN 0.451 nan 8.230 nan 0.000 0.448 380 K N 0.539 120.922 120.400 -0.027 0.000 2.288 380 K HA -0.008 4.311 4.320 -0.000 0.000 0.201 380 K C 0.790 177.285 176.600 -0.174 0.000 1.048 380 K CA 0.383 56.626 56.287 -0.074 0.000 0.956 380 K CB -0.542 31.914 32.500 -0.073 0.000 0.746 380 K HN 0.238 nan 8.250 nan 0.000 0.461 381 V N 1.446 121.285 119.914 -0.124 0.000 2.425 381 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 381 V C -0.496 175.503 176.094 -0.158 0.000 1.017 381 V CA -0.522 61.690 62.300 -0.147 0.000 1.062 381 V CB -0.436 31.340 31.823 -0.079 0.000 0.997 381 V HN 0.482 nan 8.190 nan 0.000 0.476 382 N N 3.585 122.109 118.700 -0.292 0.000 2.747 382 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 382 N C -0.003 175.452 175.510 -0.091 0.000 1.107 382 N CA 1.271 54.189 53.050 -0.219 0.000 0.707 382 N CB -1.581 36.908 38.487 0.003 0.000 1.054 382 N HN 1.089 nan 8.380 nan 0.000 0.555 383 F N -1.830 118.109 119.950 -0.017 0.000 3.100 383 F HA -0.300 4.227 4.527 -0.000 0.000 0.283 383 F C 1.715 177.565 175.800 0.082 0.000 0.900 383 F CA 1.217 59.195 58.000 -0.037 0.000 1.010 383 F CB -1.978 36.881 39.000 -0.234 0.000 1.029 383 F HN 0.340 nan 8.300 nan 0.000 0.637 384 R N 1.153 121.761 120.500 0.180 0.000 2.193 384 R HA -0.081 4.258 4.340 -0.000 0.000 0.229 384 R C 2.335 178.717 176.300 0.137 0.000 1.110 384 R CA 1.461 57.664 56.100 0.172 0.000 0.988 384 R CB -0.601 29.744 30.300 0.076 0.000 0.871 384 R HN 0.510 nan 8.270 nan 0.000 0.458 385 G N -0.032 108.853 108.800 0.141 0.000 2.448 385 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 385 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 385 G C 1.138 176.105 174.900 0.112 0.000 1.127 385 G CA 0.267 45.450 45.100 0.138 0.000 0.766 385 G HN 0.411 nan 8.290 nan 0.000 0.552 386 Q N -0.400 119.499 119.800 0.164 0.000 2.356 386 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 386 Q C 0.550 176.624 176.000 0.124 0.000 0.901 386 Q CA -0.506 55.349 55.803 0.085 0.000 0.938 386 Q CB 0.244 29.076 28.738 0.155 0.000 1.081 386 Q HN 0.290 nan 8.270 nan 0.000 0.517 387 N N 0.655 119.464 118.700 0.182 0.000 2.438 387 N HA 0.011 4.751 4.740 -0.000 0.000 0.267 387 N C 0.384 175.757 175.510 -0.229 0.000 1.222 387 N CA 0.160 53.165 53.050 -0.075 0.000 0.930 387 N CB 1.295 39.755 38.487 -0.046 0.000 1.083 387 N HN 0.166 nan 8.380 nan 0.000 0.476 388 A N 4.442 127.050 122.820 -0.353 0.000 2.019 388 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 388 A C 1.688 179.093 177.584 -0.299 0.000 1.164 388 A CA 1.375 53.197 52.037 -0.359 0.000 0.644 388 A CB -0.215 18.529 19.000 -0.427 0.000 0.805 388 A HN 0.865 nan 8.150 nan 0.000 0.449 389 N N -0.946 117.590 118.700 -0.272 0.000 2.405 389 N HA 0.206 4.946 4.740 -0.000 0.000 0.175 389 N C 1.373 176.790 175.510 -0.156 0.000 1.051 389 N CA 0.330 53.256 53.050 -0.206 0.000 0.899 389 N CB 0.088 38.458 38.487 -0.194 0.000 1.000 389 N HN 0.367 nan 8.380 nan 0.000 0.451 390 L N -0.413 120.721 121.223 -0.148 0.000 2.298 390 L HA 0.121 4.460 4.340 -0.000 0.000 0.209 390 L C 0.456 177.276 176.870 -0.084 0.000 1.084 390 L CA 0.583 55.365 54.840 -0.096 0.000 0.816 390 L CB 0.129 42.148 42.059 -0.066 0.000 0.967 390 L HN 0.105 nan 8.230 nan 0.000 0.460 391 N N -0.032 118.604 118.700 -0.107 0.000 2.757 391 N HA 0.142 4.882 4.740 -0.000 0.000 0.296 391 N C -1.732 173.691 175.510 -0.145 0.000 1.874 391 N CA -1.592 51.400 53.050 -0.096 0.000 0.885 391 N CB 0.712 39.160 38.487 -0.065 0.000 1.242 391 N HN -0.109 nan 8.380 nan 0.000 0.488 392 P HA -0.196 nan 4.420 nan 0.000 0.225 392 P C 0.848 178.056 177.300 -0.154 0.000 1.148 392 P CA 0.849 63.842 63.100 -0.178 0.000 0.779 392 P CB 0.212 31.821 31.700 -0.152 0.000 0.780 393 R N 1.268 121.704 120.500 -0.107 0.000 2.200 393 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 393 R C 2.456 178.710 176.300 -0.076 0.000 1.127 393 R CA 1.495 57.551 56.100 -0.073 0.000 0.989 393 R CB -1.586 28.693 30.300 -0.035 0.000 0.869 393 R HN 0.291 nan 8.270 nan 0.000 0.459 394 I N -1.015 119.480 120.570 -0.126 0.000 2.756 394 I HA 0.080 4.250 4.170 -0.000 0.000 0.262 394 I C 0.307 176.329 176.117 -0.158 0.000 1.225 394 I CA 0.570 61.785 61.300 -0.142 0.000 1.472 394 I CB -0.099 37.646 38.000 -0.426 0.000 1.094 394 I HN -0.028 nan 8.210 nan 0.000 0.454 395 I N 2.382 122.837 120.570 -0.191 0.000 2.530 395 I HA 0.366 4.536 4.170 -0.000 0.000 0.297 395 I C -0.033 176.017 176.117 -0.112 0.000 1.011 395 I CA -0.167 61.024 61.300 -0.181 0.000 1.107 395 I CB 1.815 39.608 38.000 -0.346 0.000 1.285 395 I HN 0.158 nan 8.210 nan 0.000 0.436 396 T N 3.213 117.736 114.554 -0.051 0.000 2.893 396 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 396 T C -2.779 171.939 174.700 0.030 0.000 1.028 396 T CA -2.124 59.965 62.100 -0.018 0.000 0.995 396 T CB 1.706 70.566 68.868 -0.012 0.000 1.051 396 T HN 0.179 nan 8.240 nan 0.000 0.470 397 P HA 0.278 nan 4.420 nan 0.000 0.268 397 P C -0.625 176.711 177.300 0.059 0.000 1.205 397 P CA -0.333 62.804 63.100 0.061 0.000 0.771 397 P CB 0.279 32.003 31.700 0.040 0.000 0.858 398 I N 2.339 122.937 120.570 0.047 0.000 2.282 398 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 398 I C 0.427 176.554 176.117 0.017 0.000 1.090 398 I CA -0.365 60.921 61.300 -0.024 0.000 1.231 398 I CB 0.078 37.968 38.000 -0.182 0.000 1.434 398 I HN 0.249 nan 8.210 nan 0.000 0.487 399 T N 5.046 119.635 114.554 0.060 0.000 2.891 399 T HA 0.061 4.410 4.350 -0.000 0.000 0.296 399 T C 1.339 176.087 174.700 0.080 0.000 1.025 399 T CA 1.213 63.355 62.100 0.071 0.000 1.149 399 T CB 0.560 69.478 68.868 0.082 0.000 1.007 399 T HN 1.072 nan 8.240 nan 0.000 0.528 400 G N 2.769 111.609 108.800 0.066 0.000 2.234 400 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 400 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 400 G C 0.317 175.257 174.900 0.067 0.000 0.987 400 G CA 0.302 45.444 45.100 0.069 0.000 0.625 400 G HN 0.902 nan 8.290 nan 0.000 0.532 401 R N 0.945 121.481 120.500 0.059 0.000 2.489 401 R HA 0.426 4.766 4.340 -0.000 0.000 0.287 401 R C 1.570 177.902 176.300 0.053 0.000 1.053 401 R CA 1.090 57.220 56.100 0.051 0.000 1.036 401 R CB -0.186 30.128 30.300 0.023 0.000 0.966 401 R HN 1.482 nan 8.270 nan 0.000 0.432 402 G N 3.697 112.531 108.800 0.057 0.000 2.168 402 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 402 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 402 G C 0.676 175.623 174.900 0.078 0.000 0.977 402 G CA 0.422 45.562 45.100 0.066 0.000 0.659 402 G HN 0.640 nan 8.290 nan 0.000 0.533 403 L N 0.244 121.508 121.223 0.069 0.000 1.989 403 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 403 L C 3.229 180.143 176.870 0.073 0.000 1.071 403 L CA 2.482 57.364 54.840 0.070 0.000 0.749 403 L CB -0.564 41.530 42.059 0.059 0.000 0.890 403 L HN 0.506 nan 8.230 nan 0.000 0.431 404 V N -1.586 118.364 119.914 0.060 0.000 2.219 404 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 404 V C 2.486 178.611 176.094 0.052 0.000 1.053 404 V CA 2.396 64.725 62.300 0.048 0.000 1.009 404 V CB -1.246 30.600 31.823 0.039 0.000 0.636 404 V HN 0.530 nan 8.190 nan 0.000 0.445 405 K N 0.924 121.362 120.400 0.063 0.000 2.089 405 K HA -0.340 3.980 4.320 -0.000 0.000 0.210 405 K C 2.421 179.079 176.600 0.098 0.000 1.048 405 K CA 2.598 58.926 56.287 0.068 0.000 0.926 405 K CB -0.354 32.202 32.500 0.093 0.000 0.714 405 K HN 0.642 nan 8.250 nan 0.000 0.448 406 K N 0.569 121.078 120.400 0.182 0.000 2.057 406 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 406 K C 2.117 178.815 176.600 0.164 0.000 1.050 406 K CA 1.398 57.878 56.287 0.322 0.000 0.935 406 K CB -0.116 32.548 32.500 0.273 0.000 0.715 406 K HN 0.193 nan 8.250 nan 0.000 0.439 407 I N 1.377 122.002 120.570 0.092 0.000 2.335 407 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 407 I C 0.936 177.054 176.117 0.003 0.000 1.129 407 I CA 0.978 62.308 61.300 0.050 0.000 1.402 407 I CB -0.017 38.006 38.000 0.039 0.000 1.069 407 I HN 0.158 nan 8.210 nan 0.000 0.424 408 I N 2.571 123.125 120.570 -0.027 0.000 2.426 408 I HA 0.016 4.186 4.170 -0.000 0.000 0.282 408 I C -0.232 175.772 176.117 -0.187 0.000 1.064 408 I CA -0.080 61.171 61.300 -0.081 0.000 2.047 408 I CB -0.625 37.332 38.000 -0.071 0.000 1.497 408 I HN 0.234 nan 8.210 nan 0.000 0.899 409 R N 2.204 122.615 120.500 -0.148 0.000 2.448 409 R HA -0.138 4.202 4.340 -0.000 0.000 0.336 409 R C -1.449 174.659 176.300 -0.321 0.000 1.038 409 R CA 0.505 56.490 56.100 -0.192 0.000 0.804 409 R CB -1.435 28.746 30.300 -0.200 0.000 2.350 409 R HN 0.375 nan 8.270 nan 0.000 0.484 410 F N -0.464 119.490 119.950 0.007 0.000 3.461 410 F HA 0.653 5.180 4.527 -0.000 0.000 0.328 410 F C 0.066 175.870 175.800 0.007 0.000 1.160 410 F CA -0.144 57.860 58.000 0.007 0.000 0.879 410 F CB 0.965 39.970 39.000 0.008 0.000 1.559 410 F HN 0.626 nan 8.300 nan 0.000 0.510 411 C N 0.000 119.445 119.300 0.242 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 411 C CA 0.000 59.085 59.018 0.111 0.000 1.963 411 C CB 0.000 27.794 27.740 0.090 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568