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 2r5g_1_A DATA FIRST_RESID 11 DATA SEQUENCE DPEIELFVKA GSDGESIGNC PFCQRLFMIL WLKGVKFNVT TVDMTRKPEE DATA SEQUENCE LKDLAPGTNP PFLVYNKELK TDFIKIEEFL EQTLAPPRYP HLSPKYKESF DATA SEQUENCE DVGCNLFAKF SAYIKNTQKE ANKNFEKSLL KEFKRLDDYL NTPLLDEIDP DATA SEQUENCE DSAEEPPVSR RLFLDGDQLT LADCSLLPKL NIIKVAAKKY RDFDIPAEFS DATA SEQUENCE GVWRYLHNAY AREEFTHTCP EDKEIENTYA NVAKQKS 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.323 176.300 0.038 0.000 2.045 11 D CA 0.000 54.079 54.000 0.131 0.000 0.868 11 D CB 0.000 40.880 40.800 0.134 0.000 0.688 12 P HA 0.294 nan 4.420 nan 0.000 0.274 12 P C -0.766 176.408 177.300 -0.209 0.000 1.256 12 P CA -0.308 62.657 63.100 -0.225 0.000 0.795 12 P CB 0.749 32.102 31.700 -0.579 0.000 1.038 13 E N 0.554 120.600 120.200 -0.256 0.000 2.129 13 E HA 0.338 4.654 4.350 -0.056 0.000 0.283 13 E C -0.359 176.143 176.600 -0.162 0.000 1.080 13 E CA -0.118 56.191 56.400 -0.151 0.000 0.867 13 E CB 0.243 29.883 29.700 -0.101 0.000 1.056 13 E HN 0.334 nan 8.360 nan 0.000 0.404 14 I N 2.717 123.257 120.570 -0.050 0.000 2.436 14 I HA 0.263 4.399 4.170 -0.056 0.000 0.289 14 I C -0.244 175.907 176.117 0.058 0.000 1.010 14 I CA -0.548 60.777 61.300 0.041 0.000 1.098 14 I CB 1.787 39.854 38.000 0.112 0.000 1.266 14 I HN 0.446 nan 8.210 nan 0.000 0.434 15 E N 6.134 126.365 120.200 0.051 0.000 2.218 15 E HA 0.417 4.733 4.350 -0.056 0.000 0.263 15 E C -1.706 174.844 176.600 -0.083 0.000 0.879 15 E CA -0.889 55.467 56.400 -0.073 0.000 0.762 15 E CB 2.121 31.738 29.700 -0.139 0.000 1.166 15 E HN 0.442 nan 8.360 nan 0.000 0.415 16 L N 5.434 126.549 121.223 -0.180 0.000 2.275 16 L HA 0.459 4.765 4.340 -0.056 0.000 0.288 16 L C -1.606 175.008 176.870 -0.427 0.000 1.046 16 L CA -0.050 54.684 54.840 -0.177 0.000 0.805 16 L CB 0.372 42.353 42.059 -0.130 0.000 1.193 16 L HN 0.446 nan 8.230 nan 0.000 0.426 17 F N 5.753 125.422 119.950 -0.468 0.000 2.385 17 F HA 0.531 5.025 4.527 -0.056 0.000 0.360 17 F C 0.335 175.866 175.800 -0.448 0.000 1.122 17 F CA -0.506 57.114 58.000 -0.633 0.000 1.090 17 F CB 1.317 39.436 39.000 -1.469 0.000 1.150 17 F HN 0.407 nan 8.300 nan 0.000 0.472 18 V N 0.086 119.930 119.914 -0.117 0.000 3.103 18 V HA 0.577 4.663 4.120 -0.056 0.000 0.318 18 V C -0.220 175.899 176.094 0.041 0.000 1.114 18 V CA -1.503 60.791 62.300 -0.011 0.000 1.020 18 V CB 1.634 33.471 31.823 0.024 0.000 1.085 18 V HN 0.555 nan 8.190 nan 0.000 0.446 19 K N 1.691 122.142 120.400 0.086 0.000 2.412 19 K HA 0.559 4.845 4.320 -0.056 0.000 0.281 19 K C 0.254 176.905 176.600 0.086 0.000 1.027 19 K CA 0.311 56.656 56.287 0.096 0.000 0.989 19 K CB 1.168 33.735 32.500 0.113 0.000 0.935 19 K HN 1.032 nan 8.250 nan 0.000 0.475 20 A N 2.761 125.627 122.820 0.077 0.000 2.351 20 A HA 0.453 4.739 4.320 -0.056 0.000 0.257 20 A C 0.637 178.263 177.584 0.070 0.000 1.087 20 A CA -0.097 51.981 52.037 0.068 0.000 0.798 20 A CB 0.624 19.659 19.000 0.059 0.000 1.033 20 A HN 0.824 nan 8.150 nan 0.000 0.488 21 G N -0.225 108.616 108.800 0.068 0.000 2.489 21 G HA2 0.342 4.268 3.960 -0.056 0.000 0.271 21 G HA3 0.342 4.268 3.960 -0.056 0.000 0.271 21 G C 1.317 176.250 174.900 0.056 0.000 1.427 21 G CA 0.482 45.621 45.100 0.066 0.000 1.057 21 G HN 1.329 nan 8.290 nan 0.000 0.532 22 S N -0.134 115.598 115.700 0.054 0.000 2.382 22 S HA -0.173 4.263 4.470 -0.056 0.000 0.228 22 S C 1.626 176.251 174.600 0.040 0.000 1.027 22 S CA 1.857 60.085 58.200 0.047 0.000 0.991 22 S CB -0.375 62.854 63.200 0.048 0.000 0.823 22 S HN 0.668 nan 8.310 nan 0.000 0.469 23 D N 0.941 121.364 120.400 0.039 0.000 2.363 23 D HA 0.209 4.815 4.640 -0.056 0.000 0.226 23 D C 1.455 177.775 176.300 0.033 0.000 1.020 23 D CA 0.672 54.692 54.000 0.033 0.000 0.892 23 D CB -0.967 39.851 40.800 0.030 0.000 0.900 23 D HN 0.622 nan 8.370 nan 0.000 0.531 24 G N -0.093 108.729 108.800 0.038 0.000 2.162 24 G HA2 -0.358 3.568 3.960 -0.056 0.000 0.260 24 G HA3 -0.358 3.568 3.960 -0.056 0.000 0.260 24 G C 0.791 175.713 174.900 0.038 0.000 0.976 24 G CA 0.628 45.752 45.100 0.039 0.000 0.655 24 G HN 0.500 nan 8.290 nan 0.000 0.533 25 E N -0.817 119.404 120.200 0.035 0.000 2.717 25 E HA 0.156 4.472 4.350 -0.056 0.000 0.204 25 E C 1.045 177.664 176.600 0.031 0.000 0.911 25 E CA 0.224 56.640 56.400 0.028 0.000 1.370 25 E CB 0.272 29.985 29.700 0.021 0.000 1.315 25 E HN 0.314 nan 8.360 nan 0.000 0.643 26 S N 1.787 117.510 115.700 0.039 0.000 2.580 26 S HA 0.096 4.532 4.470 -0.056 0.000 0.266 26 S C 0.469 175.108 174.600 0.065 0.000 1.354 26 S CA -0.287 57.942 58.200 0.049 0.000 1.008 26 S CB 0.481 63.710 63.200 0.049 0.000 0.898 26 S HN 0.103 nan 8.310 nan 0.000 0.555 27 I N 2.428 123.050 120.570 0.087 0.000 2.598 27 I HA 0.127 4.263 4.170 -0.056 0.000 0.284 27 I C 1.224 177.405 176.117 0.108 0.000 1.140 27 I CA 0.371 61.741 61.300 0.117 0.000 1.420 27 I CB -0.731 37.373 38.000 0.174 0.000 1.387 27 I HN 0.673 nan 8.210 nan 0.000 0.553 28 G N 4.954 113.819 108.800 0.109 0.000 2.522 28 G HA2 0.138 4.064 3.960 -0.056 0.000 0.304 28 G HA3 0.138 4.064 3.960 -0.056 0.000 0.304 28 G C 0.027 175.001 174.900 0.124 0.000 1.210 28 G CA -0.550 44.614 45.100 0.105 0.000 0.960 28 G HN 0.641 nan 8.290 nan 0.000 0.497 29 N N -1.084 117.689 118.700 0.122 0.000 2.406 29 N HA 0.204 4.910 4.740 -0.056 0.000 0.265 29 N C -0.944 174.653 175.510 0.146 0.000 1.203 29 N CA -0.224 52.911 53.050 0.141 0.000 0.945 29 N CB 0.345 38.922 38.487 0.150 0.000 1.165 29 N HN 0.482 nan 8.380 nan 0.000 0.485 30 C N 8.340 127.736 119.300 0.161 0.000 3.220 30 C HA 0.422 4.849 4.460 -0.056 0.000 0.352 30 C C -1.678 173.424 174.990 0.187 0.000 1.031 30 C CA -1.267 57.860 59.018 0.183 0.000 1.338 30 C CB 0.787 28.640 27.740 0.190 0.000 1.763 30 C HN 0.666 nan 8.230 nan 0.000 0.548 31 P HA -0.078 nan 4.420 nan 0.000 0.220 31 P C 1.322 178.683 177.300 0.101 0.000 1.148 31 P CA 1.220 64.368 63.100 0.081 0.000 0.803 31 P CB 0.024 31.691 31.700 -0.055 0.000 0.782 32 F N 0.351 120.361 119.950 0.100 0.000 2.259 32 F HA -0.125 4.370 4.527 -0.054 0.000 0.298 32 F C 2.290 178.187 175.800 0.162 0.000 1.088 32 F CA 0.966 59.060 58.000 0.156 0.000 1.358 32 F CB -0.438 38.746 39.000 0.306 0.000 1.040 32 F HN -0.054 nan 8.300 nan 0.000 0.505 33 C N -0.282 119.234 119.300 0.361 0.000 2.413 33 C HA -0.231 4.195 4.460 -0.056 0.000 0.276 33 C C 2.736 177.870 174.990 0.240 0.000 1.236 33 C CA 1.417 60.595 59.018 0.266 0.000 1.735 33 C CB -1.306 26.564 27.740 0.217 0.000 2.031 33 C HN 0.540 nan 8.230 nan 0.000 0.474 34 Q N 0.731 120.657 119.800 0.210 0.000 2.084 34 Q HA -0.224 4.082 4.340 -0.056 0.000 0.202 34 Q C 2.497 178.565 176.000 0.114 0.000 0.978 34 Q CA 1.450 57.374 55.803 0.201 0.000 0.844 34 Q CB -0.248 28.573 28.738 0.138 0.000 0.898 34 Q HN 0.632 nan 8.270 nan 0.000 0.426 35 R N 0.040 120.523 120.500 -0.029 0.000 2.112 35 R HA -0.199 4.107 4.340 -0.056 0.000 0.242 35 R C 2.247 178.493 176.300 -0.090 0.000 1.137 35 R CA 1.897 57.891 56.100 -0.177 0.000 0.944 35 R CB -0.368 29.612 30.300 -0.532 0.000 0.857 35 R HN 0.338 nan 8.270 nan 0.000 0.435 36 L N -0.486 120.723 121.223 -0.024 0.000 2.093 36 L HA -0.137 4.169 4.340 -0.056 0.000 0.208 36 L C 2.415 179.347 176.870 0.103 0.000 1.085 36 L CA 1.125 55.991 54.840 0.044 0.000 0.755 36 L CB -0.478 41.652 42.059 0.117 0.000 0.904 36 L HN 0.285 nan 8.230 nan 0.000 0.435 37 F N 0.492 120.457 119.950 0.026 0.000 2.095 37 F HA -0.338 4.159 4.527 -0.050 0.000 0.298 37 F C 2.627 178.508 175.800 0.136 0.000 1.104 37 F CA 1.375 59.443 58.000 0.112 0.000 1.232 37 F CB 0.060 39.182 39.000 0.204 0.000 0.987 37 F HN -0.008 nan 8.300 nan 0.000 0.475 38 M N 0.114 119.886 119.600 0.287 0.000 2.117 38 M HA -0.250 4.196 4.480 -0.056 0.000 0.262 38 M C 2.094 178.450 176.300 0.093 0.000 1.065 38 M CA 1.692 57.066 55.300 0.124 0.000 1.114 38 M CB -0.513 32.069 32.600 -0.031 0.000 1.361 38 M HN 0.217 nan 8.290 nan 0.000 0.408 39 I N 0.301 120.886 120.570 0.025 0.000 2.163 39 I HA -0.330 3.807 4.170 -0.056 0.000 0.243 39 I C 2.268 178.361 176.117 -0.040 0.000 1.085 39 I CA 1.425 62.710 61.300 -0.025 0.000 1.347 39 I CB -0.406 37.565 38.000 -0.049 0.000 1.044 39 I HN 0.281 nan 8.210 nan 0.000 0.408 40 L N -0.725 120.406 121.223 -0.154 0.000 2.046 40 L HA -0.253 4.053 4.340 -0.056 0.000 0.208 40 L C 2.518 179.293 176.870 -0.159 0.000 1.077 40 L CA 1.272 55.845 54.840 -0.445 0.000 0.747 40 L CB -0.705 40.574 42.059 -1.301 0.000 0.896 40 L HN 0.493 nan 8.230 nan 0.000 0.432 41 W N 0.988 122.263 121.300 -0.043 0.000 2.335 41 W HA -0.193 4.437 4.660 -0.050 0.000 0.311 41 W C 2.254 178.840 176.519 0.112 0.000 1.213 41 W CA 1.467 58.953 57.345 0.236 0.000 1.274 41 W CB -0.476 29.134 29.460 0.250 0.000 1.148 41 W HN 0.102 nan 8.180 nan 0.000 0.498 42 L N 0.665 122.075 121.223 0.311 0.000 2.201 42 L HA -0.195 4.112 4.340 -0.056 0.000 0.212 42 L C 2.479 179.441 176.870 0.153 0.000 1.105 42 L CA 0.954 55.891 54.840 0.160 0.000 0.775 42 L CB -0.729 41.344 42.059 0.023 0.000 0.913 42 L HN -0.262 nan 8.230 nan 0.000 0.440 43 K N 0.249 120.732 120.400 0.139 0.000 2.288 43 K HA 0.015 4.301 4.320 -0.056 0.000 0.201 43 K C 1.500 178.267 176.600 0.278 0.000 1.048 43 K CA 0.969 57.354 56.287 0.163 0.000 0.956 43 K CB -0.283 32.243 32.500 0.044 0.000 0.746 43 K HN 0.392 nan 8.250 nan 0.000 0.461 44 G N 1.242 110.201 108.800 0.266 0.000 2.143 44 G HA2 -0.238 3.689 3.960 -0.056 0.000 0.249 44 G HA3 -0.238 3.689 3.960 -0.056 0.000 0.249 44 G C 0.144 175.215 174.900 0.286 0.000 0.981 44 G CA 0.416 45.673 45.100 0.262 0.000 0.665 44 G HN 0.237 nan 8.290 nan 0.000 0.528 45 V N 0.243 120.341 119.914 0.308 0.000 2.834 45 V HA 0.544 4.630 4.120 -0.056 0.000 0.301 45 V C 0.959 177.240 176.094 0.311 0.000 1.066 45 V CA -0.562 61.923 62.300 0.308 0.000 1.052 45 V CB 1.042 32.955 31.823 0.151 0.000 1.021 45 V HN 0.311 nan 8.190 nan 0.000 0.480 46 K N 5.854 126.386 120.400 0.221 0.000 2.350 46 K HA 0.447 4.734 4.320 -0.056 0.000 0.279 46 K C -0.785 175.960 176.600 0.242 0.000 1.027 46 K CA 0.382 56.756 56.287 0.145 0.000 0.969 46 K CB 0.449 32.980 32.500 0.052 0.000 0.954 46 K HN 0.592 nan 8.250 nan 0.000 0.474 47 F N -0.868 119.033 119.950 -0.081 0.000 2.719 47 F HA 0.393 4.885 4.527 -0.058 0.000 0.309 47 F C -1.335 174.370 175.800 -0.159 0.000 1.138 47 F CA -1.296 56.640 58.000 -0.106 0.000 0.943 47 F CB 1.183 40.131 39.000 -0.086 0.000 1.304 47 F HN 0.312 nan 8.300 nan 0.000 0.445 48 N N 0.290 118.897 118.700 -0.156 0.000 2.430 48 N HA 0.760 5.466 4.740 -0.056 0.000 0.298 48 N C -1.813 173.534 175.510 -0.272 0.000 1.130 48 N CA -0.874 51.996 53.050 -0.302 0.000 0.894 48 N CB 2.402 40.746 38.487 -0.238 0.000 1.209 48 N HN 0.536 nan 8.380 nan 0.000 0.503 49 V N 1.248 120.933 119.914 -0.382 0.000 2.444 49 V HA 0.453 4.539 4.120 -0.056 0.000 0.294 49 V C -0.501 175.366 176.094 -0.378 0.000 1.022 49 V CA -0.475 61.576 62.300 -0.416 0.000 0.850 49 V CB 1.620 33.090 31.823 -0.589 0.000 0.992 49 V HN 0.667 nan 8.190 nan 0.000 0.426 50 T N 3.088 117.358 114.554 -0.474 0.000 2.829 50 T HA 0.543 4.860 4.350 -0.056 0.000 0.280 50 T C 0.089 174.642 174.700 -0.245 0.000 0.999 50 T CA -0.463 61.399 62.100 -0.396 0.000 0.983 50 T CB 1.610 70.100 68.868 -0.630 0.000 0.968 50 T HN 0.849 nan 8.240 nan 0.000 0.446 51 T N -0.062 114.431 114.554 -0.101 0.000 2.875 51 T HA 0.675 4.991 4.350 -0.056 0.000 0.284 51 T C -0.296 174.434 174.700 0.050 0.000 0.995 51 T CA -0.714 61.377 62.100 -0.016 0.000 1.060 51 T CB 0.891 69.765 68.868 0.010 0.000 0.967 51 T HN 0.276 nan 8.240 nan 0.000 0.476 52 V N 2.944 122.910 119.914 0.086 0.000 2.409 52 V HA 0.322 4.408 4.120 -0.056 0.000 0.291 52 V C -0.114 176.039 176.094 0.099 0.000 1.020 52 V CA -0.896 61.482 62.300 0.130 0.000 0.848 52 V CB 1.384 33.322 31.823 0.192 0.000 0.990 52 V HN 1.001 nan 8.190 nan 0.000 0.430 53 D N 5.453 125.904 120.400 0.085 0.000 2.374 53 D HA 0.161 4.768 4.640 -0.056 0.000 0.240 53 D C 0.884 177.223 176.300 0.065 0.000 1.229 53 D CA -0.274 53.766 54.000 0.066 0.000 0.895 53 D CB 1.131 41.964 40.800 0.054 0.000 1.046 53 D HN 0.324 nan 8.370 nan 0.000 0.498 54 M N 2.359 121.997 119.600 0.064 0.000 2.659 54 M HA -0.052 4.394 4.480 -0.056 0.000 0.243 54 M C 1.635 177.960 176.300 0.042 0.000 1.111 54 M CA 0.527 55.861 55.300 0.057 0.000 1.070 54 M CB -0.900 31.737 32.600 0.062 0.000 1.525 54 M HN 0.410 nan 8.290 nan 0.000 0.517 55 T N -2.358 112.219 114.554 0.038 0.000 3.129 55 T HA 0.129 4.446 4.350 -0.056 0.000 0.251 55 T C 1.023 175.739 174.700 0.027 0.000 1.117 55 T CA 0.024 62.142 62.100 0.029 0.000 1.034 55 T CB 0.029 68.914 68.868 0.028 0.000 0.968 55 T HN 0.387 nan 8.240 nan 0.000 0.526 56 R N 0.426 120.945 120.500 0.031 0.000 2.795 56 R HA 0.358 4.665 4.340 -0.056 0.000 0.320 56 R C 0.882 177.198 176.300 0.027 0.000 1.223 56 R CA -0.336 55.780 56.100 0.027 0.000 1.305 56 R CB 0.456 30.774 30.300 0.030 0.000 1.318 56 R HN 0.250 nan 8.270 nan 0.000 0.636 57 K N 0.858 121.271 120.400 0.022 0.000 2.063 57 K HA -0.112 4.174 4.320 -0.056 0.000 0.208 57 K C -0.981 175.621 176.600 0.004 0.000 1.048 57 K CA 1.388 57.684 56.287 0.016 0.000 0.928 57 K CB -0.530 31.975 32.500 0.008 0.000 0.713 57 K HN 0.110 nan 8.250 nan 0.000 0.442 58 P HA -0.203 nan 4.420 nan 0.000 0.216 58 P C 1.059 178.357 177.300 -0.003 0.000 1.153 58 P CA 1.396 64.492 63.100 -0.005 0.000 0.858 58 P CB 0.158 31.856 31.700 -0.003 0.000 0.789 59 E N -0.388 119.816 120.200 0.007 0.000 2.060 59 E HA -0.119 4.197 4.350 -0.056 0.000 0.189 59 E C 1.985 178.598 176.600 0.022 0.000 0.974 59 E CA 1.129 57.536 56.400 0.013 0.000 0.808 59 E CB -0.727 28.985 29.700 0.019 0.000 0.768 59 E HN 0.043 nan 8.360 nan 0.000 0.453 60 E N -0.274 119.946 120.200 0.035 0.000 2.106 60 E HA -0.093 4.223 4.350 -0.056 0.000 0.192 60 E C 1.588 178.220 176.600 0.052 0.000 0.984 60 E CA 1.146 57.583 56.400 0.061 0.000 0.806 60 E CB -0.271 29.475 29.700 0.077 0.000 0.750 60 E HN 0.352 nan 8.360 nan 0.000 0.458 61 L N 2.273 123.503 121.223 0.012 0.000 2.801 61 L HA 0.130 4.436 4.340 -0.056 0.000 0.250 61 L C 1.510 178.334 176.870 -0.076 0.000 1.222 61 L CA 0.378 55.191 54.840 -0.045 0.000 1.054 61 L CB -1.419 40.604 42.059 -0.060 0.000 1.330 61 L HN -0.036 nan 8.230 nan 0.000 0.426 62 K N 0.738 121.113 120.400 -0.043 0.000 2.279 62 K HA -0.339 3.947 4.320 -0.056 0.000 0.148 62 K C 1.206 177.761 176.600 -0.076 0.000 0.794 62 K CA 2.803 59.059 56.287 -0.050 0.000 0.699 62 K CB -0.676 31.790 32.500 -0.057 0.000 0.597 62 K HN 0.887 nan 8.250 nan 0.000 0.890 63 D N -1.804 118.528 120.400 -0.113 0.000 3.050 63 D HA 0.131 4.737 4.640 -0.056 0.000 0.281 63 D C 1.963 178.201 176.300 -0.103 0.000 1.246 63 D CA 0.193 54.124 54.000 -0.115 0.000 1.073 63 D CB -0.083 40.616 40.800 -0.170 0.000 1.382 63 D HN 0.360 nan 8.370 nan 0.000 0.433 64 L N -0.435 120.715 121.223 -0.122 0.000 3.610 64 L HA 0.497 4.804 4.340 -0.056 0.000 0.178 64 L C -0.805 175.950 176.870 -0.191 0.000 1.158 64 L CA 0.726 55.464 54.840 -0.170 0.000 0.852 64 L CB 0.353 42.327 42.059 -0.142 0.000 1.595 64 L HN 0.174 nan 8.230 nan 0.000 0.621 65 A N 0.838 123.568 122.820 -0.148 0.000 1.836 65 A HA -0.063 4.224 4.320 -0.056 0.000 0.291 65 A C -2.067 175.420 177.584 -0.161 0.000 1.178 65 A CA 0.117 52.066 52.037 -0.147 0.000 0.617 65 A CB -2.079 16.822 19.000 -0.165 0.000 1.606 65 A HN 0.369 nan 8.150 nan 0.000 0.267 66 P HA -0.115 nan 4.420 nan 0.000 0.218 66 P C 1.658 178.887 177.300 -0.118 0.000 1.146 66 P CA 1.971 65.005 63.100 -0.110 0.000 0.813 66 P CB 0.074 31.727 31.700 -0.077 0.000 0.778 67 G N -1.823 106.903 108.800 -0.123 0.000 2.776 67 G HA2 0.015 3.941 3.960 -0.056 0.000 0.209 67 G HA3 0.015 3.941 3.960 -0.056 0.000 0.209 67 G C 0.738 175.533 174.900 -0.175 0.000 1.145 67 G CA 0.633 45.660 45.100 -0.121 0.000 0.791 67 G HN 0.392 nan 8.290 nan 0.000 0.530 68 T N 0.448 114.850 114.554 -0.253 0.000 2.727 68 T HA 0.555 4.872 4.350 -0.056 0.000 0.295 68 T C -0.159 174.328 174.700 -0.354 0.000 0.915 68 T CA -0.315 61.535 62.100 -0.417 0.000 1.066 68 T CB 0.047 68.534 68.868 -0.635 0.000 0.891 68 T HN 0.250 nan 8.240 nan 0.000 0.516 69 N N 3.107 121.679 118.700 -0.213 0.000 2.331 69 N HA 0.556 5.262 4.740 -0.056 0.000 0.280 69 N C -2.957 172.658 175.510 0.176 0.000 1.155 69 N CA -1.399 51.645 53.050 -0.011 0.000 0.822 69 N CB 2.714 41.191 38.487 -0.018 0.000 1.619 69 N HN 0.313 nan 8.380 nan 0.000 0.476 70 P HA 0.150 nan 4.420 nan 0.000 0.268 70 P C -2.647 174.678 177.300 0.042 0.000 1.205 70 P CA -0.796 62.425 63.100 0.202 0.000 0.771 70 P CB -0.173 31.617 31.700 0.150 0.000 0.858 71 P HA 0.264 nan 4.420 nan 0.000 0.280 71 P C -0.874 176.439 177.300 0.021 0.000 1.244 71 P CA 0.060 63.159 63.100 -0.002 0.000 0.784 71 P CB 0.290 32.047 31.700 0.093 0.000 0.913 72 F N 1.559 121.505 119.950 -0.008 0.000 2.650 72 F HA 0.825 5.319 4.527 -0.055 0.000 0.320 72 F C -1.669 174.204 175.800 0.120 0.000 1.091 72 F CA -1.587 56.393 58.000 -0.033 0.000 0.962 72 F CB 1.557 40.479 39.000 -0.131 0.000 1.363 72 F HN 0.249 nan 8.300 nan 0.000 0.482 73 L N 1.678 123.058 121.223 0.261 0.000 2.472 73 L HA 0.808 5.114 4.340 -0.056 0.000 0.260 73 L C -1.909 175.109 176.870 0.247 0.000 0.963 73 L CA -0.792 54.182 54.840 0.222 0.000 0.829 73 L CB 2.316 44.454 42.059 0.131 0.000 1.348 73 L HN 0.670 nan 8.230 nan 0.000 0.408 74 V N 4.255 124.346 119.914 0.296 0.000 2.384 74 V HA 0.346 4.433 4.120 -0.056 0.000 0.287 74 V C -1.192 175.029 176.094 0.212 0.000 1.020 74 V CA -0.368 62.071 62.300 0.232 0.000 0.850 74 V CB 1.274 33.261 31.823 0.273 0.000 0.987 74 V HN 0.650 nan 8.190 nan 0.000 0.436 75 Y N 5.209 125.539 120.300 0.049 0.000 2.345 75 Y HA 0.405 4.921 4.550 -0.057 0.000 0.331 75 Y C 0.748 176.693 175.900 0.076 0.000 0.959 75 Y CA -0.678 57.473 58.100 0.084 0.000 1.204 75 Y CB 0.835 39.377 38.460 0.138 0.000 1.135 75 Y HN 0.784 nan 8.280 nan 0.000 0.477 76 N N 6.273 124.874 118.700 -0.166 0.000 2.699 76 N HA -0.262 4.444 4.740 -0.056 0.000 0.256 76 N C -0.081 175.453 175.510 0.041 0.000 0.993 76 N CA 1.484 54.492 53.050 -0.070 0.000 0.759 76 N CB -0.487 37.964 38.487 -0.061 0.000 0.906 76 N HN 0.829 nan 8.380 nan 0.000 0.541 77 K N -3.036 117.391 120.400 0.045 0.000 3.606 77 K HA -0.240 4.046 4.320 -0.056 0.000 0.289 77 K C -0.086 176.545 176.600 0.051 0.000 1.221 77 K CA 1.383 57.700 56.287 0.050 0.000 1.028 77 K CB -1.281 31.239 32.500 0.033 0.000 1.299 77 K HN 0.710 nan 8.250 nan 0.000 0.454 78 E N 1.066 121.308 120.200 0.070 0.000 2.289 78 E HA 0.242 4.558 4.350 -0.056 0.000 0.278 78 E C -0.064 176.536 176.600 -0.000 0.000 1.032 78 E CA -0.589 55.825 56.400 0.024 0.000 0.854 78 E CB 0.654 30.364 29.700 0.017 0.000 1.046 78 E HN 0.054 nan 8.360 nan 0.000 0.409 79 L N 3.670 124.870 121.223 -0.039 0.000 2.331 79 L HA 0.232 4.538 4.340 -0.056 0.000 0.278 79 L C -0.837 175.971 176.870 -0.104 0.000 1.106 79 L CA 0.286 55.097 54.840 -0.048 0.000 0.824 79 L CB 0.337 42.336 42.059 -0.100 0.000 1.142 79 L HN 0.339 nan 8.230 nan 0.000 0.443 80 K N 3.142 123.492 120.400 -0.083 0.000 2.378 80 K HA 0.735 5.021 4.320 -0.056 0.000 0.252 80 K C -0.911 175.649 176.600 -0.066 0.000 0.931 80 K CA -0.559 55.638 56.287 -0.150 0.000 0.794 80 K CB 2.064 34.383 32.500 -0.302 0.000 1.181 80 K HN 0.670 nan 8.250 nan 0.000 0.425 81 T N 0.628 115.120 114.554 -0.103 0.000 2.865 81 T HA 0.292 4.608 4.350 -0.056 0.000 0.294 81 T C -1.318 173.288 174.700 -0.156 0.000 1.119 81 T CA -0.526 61.501 62.100 -0.122 0.000 1.007 81 T CB 1.196 69.974 68.868 -0.150 0.000 1.225 81 T HN 0.758 nan 8.240 nan 0.000 0.515 82 D N 0.360 120.594 120.400 -0.277 0.000 2.922 82 D HA -0.151 4.456 4.640 -0.056 0.000 0.252 82 D C 0.240 176.422 176.300 -0.197 0.000 1.070 82 D CA 0.765 54.613 54.000 -0.253 0.000 0.813 82 D CB -1.551 39.209 40.800 -0.067 0.000 1.046 82 D HN 0.537 nan 8.370 nan 0.000 0.429 83 F N -0.586 119.155 119.950 -0.349 0.000 2.328 83 F HA -0.477 4.016 4.527 -0.057 0.000 0.222 83 F C 2.011 177.624 175.800 -0.312 0.000 1.440 83 F CA 1.632 59.096 58.000 -0.893 0.000 2.023 83 F CB -2.167 36.136 39.000 -1.163 0.000 0.470 83 F HN 0.351 nan 8.300 nan 0.000 0.221 84 I N 0.862 121.487 120.570 0.092 0.000 2.361 84 I HA -0.178 3.958 4.170 -0.056 0.000 0.251 84 I C 2.046 178.263 176.117 0.166 0.000 1.133 84 I CA 1.800 63.261 61.300 0.267 0.000 1.413 84 I CB -0.741 37.346 38.000 0.146 0.000 1.073 84 I HN 0.312 nan 8.210 nan 0.000 0.424 85 K N 0.079 120.533 120.400 0.091 0.000 2.152 85 K HA -0.136 4.150 4.320 -0.056 0.000 0.206 85 K C 2.039 178.701 176.600 0.102 0.000 1.048 85 K CA 1.774 58.101 56.287 0.068 0.000 0.933 85 K CB -0.246 32.264 32.500 0.016 0.000 0.721 85 K HN 0.395 nan 8.250 nan 0.000 0.447 86 I N 0.694 121.333 120.570 0.115 0.000 2.202 86 I HA -0.243 3.893 4.170 -0.056 0.000 0.242 86 I C 2.611 178.851 176.117 0.206 0.000 1.091 86 I CA 1.194 62.581 61.300 0.146 0.000 1.368 86 I CB -0.313 37.773 38.000 0.143 0.000 1.058 86 I HN 0.249 nan 8.210 nan 0.000 0.410 87 E N 1.686 122.025 120.200 0.231 0.000 2.058 87 E HA -0.268 4.048 4.350 -0.056 0.000 0.194 87 E C 1.998 178.655 176.600 0.096 0.000 0.997 87 E CA 1.611 58.106 56.400 0.158 0.000 0.801 87 E CB -0.007 29.797 29.700 0.173 0.000 0.746 87 E HN 0.481 nan 8.360 nan 0.000 0.450 88 E N -0.251 120.010 120.200 0.103 0.000 2.058 88 E HA -0.198 4.118 4.350 -0.056 0.000 0.194 88 E C 1.885 178.513 176.600 0.046 0.000 0.997 88 E CA 1.288 57.723 56.400 0.057 0.000 0.801 88 E CB -0.311 29.424 29.700 0.059 0.000 0.746 88 E HN 0.341 nan 8.360 nan 0.000 0.450 89 F N 1.472 121.390 119.950 -0.053 0.000 2.102 89 F HA -0.192 4.301 4.527 -0.057 0.000 0.298 89 F C 1.893 177.604 175.800 -0.150 0.000 1.105 89 F CA 1.339 59.274 58.000 -0.109 0.000 1.239 89 F CB -0.108 38.817 39.000 -0.125 0.000 0.991 89 F HN -0.087 nan 8.300 nan 0.000 0.474 90 L N 0.022 121.207 121.223 -0.064 0.000 2.046 90 L HA -0.192 4.115 4.340 -0.056 0.000 0.208 90 L C 2.470 179.203 176.870 -0.228 0.000 1.077 90 L CA 1.801 56.534 54.840 -0.179 0.000 0.747 90 L CB -0.848 41.198 42.059 -0.023 0.000 0.896 90 L HN 0.174 nan 8.230 nan 0.000 0.432 91 E N 0.313 120.427 120.200 -0.143 0.000 2.110 91 E HA -0.282 4.034 4.350 -0.056 0.000 0.193 91 E C 2.129 178.641 176.600 -0.146 0.000 0.988 91 E CA 1.509 57.830 56.400 -0.131 0.000 0.804 91 E CB -0.077 29.565 29.700 -0.097 0.000 0.745 91 E HN 0.426 nan 8.360 nan 0.000 0.458 92 Q N -0.731 118.956 119.800 -0.190 0.000 2.020 92 Q HA -0.111 4.195 4.340 -0.056 0.000 0.198 92 Q C 1.765 177.611 176.000 -0.257 0.000 0.974 92 Q CA 2.064 57.754 55.803 -0.188 0.000 0.829 92 Q CB -0.131 28.491 28.738 -0.192 0.000 0.894 92 Q HN 0.328 nan 8.270 nan 0.000 0.433 93 T N 1.312 115.576 114.554 -0.483 0.000 2.851 93 T HA 0.063 4.379 4.350 -0.056 0.000 0.262 93 T C 0.767 175.277 174.700 -0.316 0.000 1.043 93 T CA 0.551 62.338 62.100 -0.522 0.000 1.140 93 T CB 0.034 68.240 68.868 -1.104 0.000 0.872 93 T HN 0.187 nan 8.240 nan 0.000 0.446 94 L N 2.093 123.103 121.223 -0.355 0.000 2.422 94 L HA 0.579 4.885 4.340 -0.056 0.000 0.256 94 L C 0.157 176.983 176.870 -0.074 0.000 1.202 94 L CA -0.802 53.787 54.840 -0.418 0.000 1.119 94 L CB -0.274 41.416 42.059 -0.616 0.000 1.383 94 L HN 0.130 nan 8.230 nan 0.000 0.411 95 A N 3.340 126.224 122.820 0.106 0.000 2.387 95 A HA 0.933 5.219 4.320 -0.056 0.000 0.303 95 A C -2.620 175.083 177.584 0.197 0.000 1.145 95 A CA -1.832 50.284 52.037 0.132 0.000 0.801 95 A CB 1.207 20.243 19.000 0.060 0.000 1.342 95 A HN 0.218 nan 8.150 nan 0.000 0.440 96 P HA 0.150 nan 4.420 nan 0.000 0.269 96 P C -1.624 175.713 177.300 0.062 0.000 1.217 96 P CA -0.624 62.530 63.100 0.089 0.000 0.783 96 P CB 0.127 31.866 31.700 0.064 0.000 0.898 97 P HA 0.035 nan 4.420 nan 0.000 0.225 97 P C 1.085 178.367 177.300 -0.030 0.000 1.156 97 P CA 1.150 64.253 63.100 0.005 0.000 0.787 97 P CB 0.369 32.065 31.700 -0.007 0.000 0.802 98 R N -1.214 119.247 120.500 -0.064 0.000 2.073 98 R HA 0.015 4.321 4.340 -0.056 0.000 0.229 98 R C 0.498 176.546 176.300 -0.421 0.000 1.120 98 R CA 0.980 56.911 56.100 -0.282 0.000 0.967 98 R CB -0.284 29.774 30.300 -0.404 0.000 0.862 98 R HN 0.289 nan 8.270 nan 0.000 0.436 99 Y N 0.371 120.692 120.300 0.034 0.000 2.509 99 Y HA 0.352 4.868 4.550 -0.057 0.000 0.341 99 Y C -2.121 173.805 175.900 0.044 0.000 1.038 99 Y CA -3.463 54.660 58.100 0.039 0.000 1.089 99 Y CB 0.982 39.462 38.460 0.032 0.000 1.241 99 Y HN -0.075 nan 8.280 nan 0.000 0.468 100 P HA 0.023 nan 4.420 nan 0.000 0.275 100 P C -0.969 176.420 177.300 0.149 0.000 1.227 100 P CA -0.022 63.166 63.100 0.146 0.000 0.781 100 P CB 0.650 32.418 31.700 0.113 0.000 0.906 101 H N 2.768 121.865 119.070 0.045 0.000 2.848 101 H HA 0.172 4.694 4.556 -0.056 0.000 0.317 101 H C 0.559 175.895 175.328 0.013 0.000 1.046 101 H CA 0.100 56.162 56.048 0.024 0.000 1.470 101 H CB 0.082 29.852 29.762 0.013 0.000 1.483 101 H HN 0.285 nan 8.280 nan 0.000 0.548 102 L N 3.155 124.182 121.223 -0.327 0.000 2.638 102 L HA 0.161 4.468 4.340 -0.056 0.000 0.232 102 L C 0.948 177.647 176.870 -0.285 0.000 1.099 102 L CA -0.124 54.584 54.840 -0.220 0.000 0.883 102 L CB 0.253 42.232 42.059 -0.133 0.000 1.136 102 L HN 0.474 nan 8.230 nan 0.000 0.492 103 S N 1.864 117.234 115.700 -0.551 0.000 2.549 103 S HA 0.158 4.594 4.470 -0.056 0.000 0.286 103 S C -2.074 172.484 174.600 -0.070 0.000 1.314 103 S CA -1.106 56.949 58.200 -0.243 0.000 1.062 103 S CB 0.459 63.533 63.200 -0.210 0.000 0.865 103 S HN -0.010 nan 8.310 nan 0.000 0.498 104 P HA 0.245 nan 4.420 nan 0.000 0.274 104 P C -0.122 177.162 177.300 -0.027 0.000 1.237 104 P CA -0.415 62.650 63.100 -0.058 0.000 0.793 104 P CB 0.646 32.235 31.700 -0.185 0.000 0.977 105 K N 0.607 120.918 120.400 -0.150 0.000 2.155 105 K HA -0.039 4.248 4.320 -0.056 0.000 0.203 105 K C 0.200 176.556 176.600 -0.407 0.000 1.052 105 K CA 1.357 57.422 56.287 -0.370 0.000 0.948 105 K CB -0.285 31.775 32.500 -0.733 0.000 0.728 105 K HN 0.499 nan 8.250 nan 0.000 0.448 106 Y N 0.807 121.146 120.300 0.065 0.000 2.328 106 Y HA 0.181 4.697 4.550 -0.057 0.000 0.337 106 Y C 1.065 177.021 175.900 0.095 0.000 0.966 106 Y CA -0.875 57.274 58.100 0.083 0.000 1.136 106 Y CB 1.591 40.112 38.460 0.103 0.000 1.170 106 Y HN -0.187 nan 8.280 nan 0.000 0.470 107 K N 1.791 122.350 120.400 0.266 0.000 2.152 107 K HA -0.236 4.050 4.320 -0.056 0.000 0.206 107 K C 0.839 177.561 176.600 0.202 0.000 1.048 107 K CA 2.034 58.484 56.287 0.271 0.000 0.933 107 K CB 0.249 32.858 32.500 0.181 0.000 0.721 107 K HN 0.759 nan 8.250 nan 0.000 0.447 108 E N 0.320 120.603 120.200 0.137 0.000 2.160 108 E HA -0.134 4.183 4.350 -0.056 0.000 0.195 108 E C 1.876 178.323 176.600 -0.255 0.000 0.991 108 E CA 1.432 57.813 56.400 -0.031 0.000 0.810 108 E CB -0.070 29.648 29.700 0.030 0.000 0.742 108 E HN 0.218 nan 8.360 nan 0.000 0.466 109 S N -0.113 115.527 115.700 -0.100 0.000 2.400 109 S HA -0.116 4.320 4.470 -0.056 0.000 0.232 109 S C 1.410 175.816 174.600 -0.324 0.000 1.025 109 S CA 0.847 58.911 58.200 -0.226 0.000 0.993 109 S CB -0.239 62.908 63.200 -0.088 0.000 0.808 109 S HN 0.207 nan 8.310 nan 0.000 0.478 110 F N 1.929 121.814 119.950 -0.108 0.000 2.149 110 F HA 0.006 4.500 4.527 -0.055 0.000 0.294 110 F C 2.247 177.966 175.800 -0.135 0.000 1.095 110 F CA 0.761 58.699 58.000 -0.103 0.000 1.276 110 F CB -0.608 38.357 39.000 -0.059 0.000 1.023 110 F HN 0.080 nan 8.300 nan 0.000 0.480 111 D N -0.118 120.317 120.400 0.058 0.000 2.149 111 D HA -0.164 4.442 4.640 -0.056 0.000 0.198 111 D C 2.498 178.733 176.300 -0.108 0.000 0.990 111 D CA 1.079 55.065 54.000 -0.023 0.000 0.839 111 D CB -0.875 39.902 40.800 -0.039 0.000 0.948 111 D HN 0.167 nan 8.370 nan 0.000 0.460 112 V N 0.775 120.547 119.914 -0.236 0.000 2.490 112 V HA -0.137 3.949 4.120 -0.056 0.000 0.250 112 V C 2.078 178.058 176.094 -0.190 0.000 1.061 112 V CA 2.389 64.522 62.300 -0.278 0.000 1.064 112 V CB -0.500 31.025 31.823 -0.497 0.000 0.670 112 V HN 0.268 nan 8.190 nan 0.000 0.461 113 G N -1.945 106.769 108.800 -0.144 0.000 2.408 113 G HA2 -0.260 3.666 3.960 -0.056 0.000 0.215 113 G HA3 -0.260 3.666 3.960 -0.056 0.000 0.215 113 G C 1.853 176.741 174.900 -0.019 0.000 1.156 113 G CA 0.898 45.945 45.100 -0.088 0.000 0.793 113 G HN 0.580 nan 8.290 nan 0.000 0.535 114 C N 0.883 120.186 119.300 0.005 0.000 2.446 114 C HA 0.002 4.428 4.460 -0.056 0.000 0.277 114 C C 2.692 177.716 174.990 0.056 0.000 1.275 114 C CA 1.249 60.297 59.018 0.050 0.000 1.727 114 C CB -1.040 26.722 27.740 0.037 0.000 2.010 114 C HN 0.388 nan 8.230 nan 0.000 0.486 115 N N 0.903 119.602 118.700 -0.003 0.000 2.120 115 N HA -0.112 4.594 4.740 -0.056 0.000 0.188 115 N C 1.586 177.074 175.510 -0.037 0.000 1.024 115 N CA 1.436 54.474 53.050 -0.020 0.000 0.852 115 N CB -0.694 37.762 38.487 -0.052 0.000 1.003 115 N HN 0.527 nan 8.380 nan 0.000 0.424 116 L N 0.244 121.417 121.223 -0.083 0.000 2.017 116 L HA -0.077 4.229 4.340 -0.056 0.000 0.208 116 L C 2.046 178.887 176.870 -0.049 0.000 1.073 116 L CA 1.439 56.175 54.840 -0.174 0.000 0.745 116 L CB -0.798 41.069 42.059 -0.319 0.000 0.894 116 L HN 0.012 nan 8.230 nan 0.000 0.432 117 F N -0.038 119.871 119.950 -0.069 0.000 2.234 117 F HA -0.065 4.426 4.527 -0.059 0.000 0.299 117 F C 2.241 178.123 175.800 0.136 0.000 1.087 117 F CA 1.052 59.087 58.000 0.059 0.000 1.340 117 F CB -0.471 38.564 39.000 0.058 0.000 1.031 117 F HN 0.172 nan 8.300 nan 0.000 0.500 118 A N 0.287 123.167 122.820 0.100 0.000 1.877 118 A HA -0.159 4.128 4.320 -0.056 0.000 0.216 118 A C 2.242 179.802 177.584 -0.040 0.000 1.186 118 A CA 1.476 53.526 52.037 0.022 0.000 0.620 118 A CB -0.481 18.548 19.000 0.049 0.000 0.822 118 A HN 0.200 nan 8.150 nan 0.000 0.443 119 K N -0.617 119.766 120.400 -0.029 0.000 2.057 119 K HA -0.101 4.185 4.320 -0.056 0.000 0.207 119 K C 1.660 178.236 176.600 -0.039 0.000 1.049 119 K CA 1.363 57.639 56.287 -0.018 0.000 0.931 119 K CB -0.987 31.486 32.500 -0.044 0.000 0.714 119 K HN 0.590 nan 8.250 nan 0.000 0.440 120 F N 2.253 122.062 119.950 -0.235 0.000 2.126 120 F HA -0.204 4.292 4.527 -0.052 0.000 0.299 120 F C 1.998 177.666 175.800 -0.221 0.000 1.096 120 F CA 1.510 59.357 58.000 -0.255 0.000 1.255 120 F CB -0.361 38.427 39.000 -0.353 0.000 0.997 120 F HN -0.081 nan 8.300 nan 0.000 0.479 121 S N 0.817 116.142 115.700 -0.625 0.000 2.368 121 S HA -0.161 4.276 4.470 -0.056 0.000 0.225 121 S C 2.361 176.702 174.600 -0.432 0.000 1.030 121 S CA 1.127 58.943 58.200 -0.640 0.000 0.999 121 S CB -0.984 62.006 63.200 -0.350 0.000 0.844 121 S HN 0.588 nan 8.310 nan 0.000 0.459 122 A N 0.690 123.365 122.820 -0.241 0.000 1.902 122 A HA -0.145 4.141 4.320 -0.056 0.000 0.217 122 A C 1.975 179.291 177.584 -0.447 0.000 1.181 122 A CA 1.746 53.676 52.037 -0.179 0.000 0.623 122 A CB -0.985 18.088 19.000 0.122 0.000 0.818 122 A HN 0.627 nan 8.150 nan 0.000 0.443 123 Y N -0.392 119.638 120.300 -0.451 0.000 2.145 123 Y HA -0.136 4.379 4.550 -0.057 0.000 0.286 123 Y C 1.938 177.504 175.900 -0.557 0.000 1.145 123 Y CA 1.915 59.731 58.100 -0.472 0.000 1.148 123 Y CB -0.273 38.053 38.460 -0.223 0.000 0.981 123 Y HN 0.223 nan 8.280 nan 0.000 0.507 124 I N 0.547 120.697 120.570 -0.701 0.000 2.761 124 I HA -0.144 3.993 4.170 -0.056 0.000 0.261 124 I C 1.694 177.501 176.117 -0.515 0.000 1.198 124 I CA 1.360 62.215 61.300 -0.741 0.000 1.482 124 I CB -0.260 37.107 38.000 -1.054 0.000 1.100 124 I HN 0.148 nan 8.210 nan 0.000 0.445 125 K N -0.022 120.096 120.400 -0.469 0.000 2.393 125 K HA 0.052 4.338 4.320 -0.056 0.000 0.193 125 K C 0.693 177.071 176.600 -0.370 0.000 1.026 125 K CA -0.108 55.980 56.287 -0.331 0.000 1.064 125 K CB -0.236 32.118 32.500 -0.244 0.000 0.833 125 K HN 0.307 nan 8.250 nan 0.000 0.521 126 N N 2.111 120.472 118.700 -0.565 0.000 2.434 126 N HA -0.068 4.639 4.740 -0.056 0.000 0.268 126 N C 0.540 175.855 175.510 -0.325 0.000 1.256 126 N CA 0.329 53.027 53.050 -0.587 0.000 0.914 126 N CB 0.870 38.716 38.487 -1.069 0.000 1.088 126 N HN 0.091 nan 8.380 nan 0.000 0.478 127 T N 0.389 114.824 114.554 -0.199 0.000 3.100 127 T HA 0.011 4.327 4.350 -0.056 0.000 0.253 127 T C 0.386 175.041 174.700 -0.075 0.000 1.118 127 T CA 0.396 62.422 62.100 -0.123 0.000 1.058 127 T CB 0.211 69.028 68.868 -0.085 0.000 0.953 127 T HN 0.452 nan 8.240 nan 0.000 0.515 128 Q N 1.443 121.212 119.800 -0.052 0.000 2.430 128 Q HA 0.359 4.665 4.340 -0.056 0.000 0.245 128 Q C 0.718 176.727 176.000 0.014 0.000 1.021 128 Q CA -0.239 55.564 55.803 0.001 0.000 0.867 128 Q CB 1.977 30.741 28.738 0.044 0.000 1.210 128 Q HN 0.388 nan 8.270 nan 0.000 0.487 129 K N 2.626 123.028 120.400 0.004 0.000 2.160 129 K HA -0.195 4.092 4.320 -0.056 0.000 0.206 129 K C 0.862 177.491 176.600 0.049 0.000 1.047 129 K CA 1.440 57.736 56.287 0.017 0.000 0.930 129 K CB 0.415 32.923 32.500 0.013 0.000 0.720 129 K HN 0.537 nan 8.250 nan 0.000 0.450 130 E N -0.637 119.593 120.200 0.050 0.000 2.268 130 E HA -0.142 4.174 4.350 -0.056 0.000 0.195 130 E C 1.433 178.083 176.600 0.084 0.000 0.995 130 E CA 0.775 57.210 56.400 0.058 0.000 0.836 130 E CB 0.059 29.785 29.700 0.044 0.000 0.763 130 E HN 0.369 nan 8.360 nan 0.000 0.491 131 A N 0.703 123.599 122.820 0.126 0.000 2.251 131 A HA 0.009 4.296 4.320 -0.056 0.000 0.209 131 A C 1.454 179.216 177.584 0.297 0.000 1.187 131 A CA 0.078 52.235 52.037 0.200 0.000 0.823 131 A CB -0.332 18.865 19.000 0.328 0.000 0.846 131 A HN 0.186 nan 8.150 nan 0.000 0.486 132 N N 0.065 118.896 118.700 0.217 0.000 2.094 132 N HA -0.243 4.463 4.740 -0.056 0.000 0.191 132 N C 1.813 177.479 175.510 0.260 0.000 1.023 132 N CA 1.573 54.762 53.050 0.231 0.000 0.857 132 N CB -0.083 38.481 38.487 0.129 0.000 1.013 132 N HN 0.417 nan 8.380 nan 0.000 0.426 133 K N 1.482 121.986 120.400 0.175 0.000 2.032 133 K HA -0.113 4.173 4.320 -0.056 0.000 0.209 133 K C 1.486 178.162 176.600 0.126 0.000 1.048 133 K CA 1.419 57.793 56.287 0.145 0.000 0.927 133 K CB -0.033 32.523 32.500 0.094 0.000 0.712 133 K HN 0.128 nan 8.250 nan 0.000 0.441 134 N N -0.348 118.390 118.700 0.063 0.000 2.142 134 N HA -0.092 4.614 4.740 -0.056 0.000 0.186 134 N C 1.673 177.144 175.510 -0.066 0.000 1.023 134 N CA 1.305 54.322 53.050 -0.056 0.000 0.852 134 N CB -0.360 38.009 38.487 -0.197 0.000 0.998 134 N HN 0.167 nan 8.380 nan 0.000 0.424 135 F N 1.516 121.530 119.950 0.107 0.000 2.171 135 F HA -0.101 4.392 4.527 -0.057 0.000 0.300 135 F C 2.515 178.419 175.800 0.173 0.000 1.090 135 F CA 1.037 59.127 58.000 0.151 0.000 1.293 135 F CB -0.127 38.991 39.000 0.196 0.000 1.013 135 F HN 0.146 nan 8.300 nan 0.000 0.486 136 E N 0.734 121.178 120.200 0.406 0.000 2.047 136 E HA -0.218 4.099 4.350 -0.056 0.000 0.191 136 E C 2.106 178.796 176.600 0.150 0.000 0.987 136 E CA 1.220 57.765 56.400 0.242 0.000 0.799 136 E CB -0.016 29.910 29.700 0.377 0.000 0.752 136 E HN 0.323 nan 8.360 nan 0.000 0.449 137 K N 0.217 120.705 120.400 0.147 0.000 2.063 137 K HA -0.145 4.141 4.320 -0.056 0.000 0.208 137 K C 2.412 179.063 176.600 0.084 0.000 1.048 137 K CA 1.304 57.661 56.287 0.115 0.000 0.928 137 K CB -0.264 32.282 32.500 0.077 0.000 0.713 137 K HN 0.015 nan 8.250 nan 0.000 0.442 138 S N 1.102 116.829 115.700 0.044 0.000 2.359 138 S HA -0.151 4.285 4.470 -0.056 0.000 0.224 138 S C 1.915 176.522 174.600 0.012 0.000 1.035 138 S CA 1.076 59.285 58.200 0.015 0.000 1.018 138 S CB -0.227 62.971 63.200 -0.004 0.000 0.876 138 S HN 0.232 nan 8.310 nan 0.000 0.448 139 L N 1.725 122.931 121.223 -0.028 0.000 2.017 139 L HA 0.072 4.379 4.340 -0.056 0.000 0.208 139 L C 2.190 179.147 176.870 0.145 0.000 1.073 139 L CA 1.703 56.489 54.840 -0.089 0.000 0.745 139 L CB -0.952 40.832 42.059 -0.458 0.000 0.894 139 L HN 0.408 nan 8.230 nan 0.000 0.432 140 L N -0.608 120.770 121.223 0.258 0.000 2.042 140 L HA -0.250 4.056 4.340 -0.056 0.000 0.210 140 L C 2.603 179.654 176.870 0.302 0.000 1.076 140 L CA 1.565 56.672 54.840 0.444 0.000 0.749 140 L CB -0.553 41.748 42.059 0.403 0.000 0.893 140 L HN 0.270 nan 8.230 nan 0.000 0.432 141 K N 0.385 120.881 120.400 0.161 0.000 2.057 141 K HA -0.225 4.061 4.320 -0.056 0.000 0.207 141 K C 1.975 178.578 176.600 0.004 0.000 1.049 141 K CA 1.419 57.755 56.287 0.082 0.000 0.931 141 K CB -0.044 32.486 32.500 0.050 0.000 0.714 141 K HN 0.031 nan 8.250 nan 0.000 0.440 142 E N -0.626 119.556 120.200 -0.029 0.000 2.106 142 E HA -0.043 4.274 4.350 -0.056 0.000 0.192 142 E C 1.614 178.092 176.600 -0.204 0.000 0.984 142 E CA 1.149 57.473 56.400 -0.126 0.000 0.806 142 E CB -0.262 29.336 29.700 -0.171 0.000 0.750 142 E HN 0.347 nan 8.360 nan 0.000 0.458 143 F N 0.401 120.255 119.950 -0.160 0.000 2.171 143 F HA -0.183 4.312 4.527 -0.053 0.000 0.300 143 F C 2.230 177.606 175.800 -0.707 0.000 1.090 143 F CA 1.219 59.021 58.000 -0.329 0.000 1.293 143 F CB -0.044 38.849 39.000 -0.179 0.000 1.013 143 F HN -0.023 nan 8.300 nan 0.000 0.486 144 K N 0.808 120.904 120.400 -0.507 0.000 2.097 144 K HA -0.134 4.152 4.320 -0.056 0.000 0.206 144 K C 1.995 178.466 176.600 -0.215 0.000 1.049 144 K CA 1.312 57.311 56.287 -0.480 0.000 0.933 144 K CB -0.207 32.237 32.500 -0.094 0.000 0.717 144 K HN 0.063 nan 8.250 nan 0.000 0.442 145 R N -0.168 120.246 120.500 -0.143 0.000 2.083 145 R HA -0.142 4.164 4.340 -0.056 0.000 0.237 145 R C 2.226 178.477 176.300 -0.082 0.000 1.137 145 R CA 1.530 57.576 56.100 -0.090 0.000 0.951 145 R CB -0.642 29.603 30.300 -0.092 0.000 0.851 145 R HN 0.196 nan 8.270 nan 0.000 0.434 146 L N 1.438 122.581 121.223 -0.133 0.000 2.027 146 L HA -0.163 4.144 4.340 -0.056 0.000 0.206 146 L C 1.692 178.538 176.870 -0.041 0.000 1.074 146 L CA 1.988 56.773 54.840 -0.092 0.000 0.745 146 L CB -0.686 41.299 42.059 -0.124 0.000 0.898 146 L HN 0.040 nan 8.230 nan 0.000 0.433 147 D N -0.633 119.700 120.400 -0.112 0.000 2.116 147 D HA -0.234 4.372 4.640 -0.056 0.000 0.193 147 D C 1.716 178.012 176.300 -0.008 0.000 0.998 147 D CA 1.661 55.624 54.000 -0.061 0.000 0.836 147 D CB -0.028 40.682 40.800 -0.150 0.000 0.951 147 D HN 0.419 nan 8.370 nan 0.000 0.449 148 D N -1.103 119.288 120.400 -0.015 0.000 2.104 148 D HA -0.192 4.414 4.640 -0.056 0.000 0.194 148 D C 1.800 178.107 176.300 0.011 0.000 0.994 148 D CA 0.780 54.784 54.000 0.007 0.000 0.830 148 D CB -0.637 40.169 40.800 0.010 0.000 0.959 148 D HN 0.343 nan 8.370 nan 0.000 0.452 149 Y N 1.146 121.388 120.300 -0.097 0.000 2.128 149 Y HA -0.166 4.349 4.550 -0.058 0.000 0.284 149 Y C 2.191 178.018 175.900 -0.122 0.000 1.154 149 Y CA 1.368 59.399 58.100 -0.115 0.000 1.149 149 Y CB -0.359 38.020 38.460 -0.136 0.000 0.976 149 Y HN -0.060 nan 8.280 nan 0.000 0.505 150 L N -0.134 121.051 121.223 -0.063 0.000 2.217 150 L HA -0.177 4.129 4.340 -0.056 0.000 0.211 150 L C 1.591 178.388 176.870 -0.121 0.000 1.107 150 L CA 0.920 55.678 54.840 -0.137 0.000 0.783 150 L CB -0.396 41.615 42.059 -0.079 0.000 0.919 150 L HN 0.211 nan 8.230 nan 0.000 0.442 151 N N -1.280 117.373 118.700 -0.078 0.000 2.373 151 N HA 0.003 4.710 4.740 -0.056 0.000 0.181 151 N C 0.246 175.703 175.510 -0.087 0.000 1.082 151 N CA 0.379 53.397 53.050 -0.054 0.000 0.885 151 N CB 0.270 38.756 38.487 -0.002 0.000 0.977 151 N HN 0.100 nan 8.380 nan 0.000 0.462 152 T N 3.244 117.712 114.554 -0.143 0.000 2.743 152 T HA 0.318 4.634 4.350 -0.056 0.000 0.293 152 T C -2.544 172.027 174.700 -0.216 0.000 0.945 152 T CA -1.289 60.717 62.100 -0.157 0.000 1.030 152 T CB 1.861 70.636 68.868 -0.155 0.000 0.912 152 T HN -0.035 nan 8.240 nan 0.000 0.483 153 P HA 0.154 nan 4.420 nan 0.000 0.268 153 P C -0.054 177.121 177.300 -0.209 0.000 1.205 153 P CA -0.319 62.686 63.100 -0.159 0.000 0.771 153 P CB 0.447 32.088 31.700 -0.099 0.000 0.858 154 L N 2.661 123.747 121.223 -0.228 0.000 2.472 154 L HA 0.056 4.362 4.340 -0.056 0.000 0.260 154 L C 1.931 178.701 176.870 -0.167 0.000 1.209 154 L CA -0.508 54.161 54.840 -0.285 0.000 0.817 154 L CB -0.019 41.908 42.059 -0.220 0.000 1.106 154 L HN 0.330 nan 8.230 nan 0.000 0.479 155 L N 1.233 122.339 121.223 -0.194 0.000 2.131 155 L HA -0.168 4.138 4.340 -0.056 0.000 0.210 155 L C 1.640 178.538 176.870 0.047 0.000 1.092 155 L CA 1.657 56.468 54.840 -0.049 0.000 0.759 155 L CB -0.557 41.494 42.059 -0.012 0.000 0.903 155 L HN 0.829 nan 8.230 nan 0.000 0.435 156 D N -1.258 119.219 120.400 0.127 0.000 2.388 156 D HA -0.031 4.576 4.640 -0.056 0.000 0.221 156 D C 0.387 176.724 176.300 0.062 0.000 1.133 156 D CA -0.220 53.846 54.000 0.111 0.000 0.831 156 D CB -0.384 40.509 40.800 0.156 0.000 0.962 156 D HN 0.450 nan 8.370 nan 0.000 0.502 157 E N 0.794 121.010 120.200 0.027 0.000 2.229 157 E HA 0.235 4.551 4.350 -0.056 0.000 0.283 157 E C -0.564 176.034 176.600 -0.002 0.000 1.030 157 E CA -0.600 55.803 56.400 0.005 0.000 0.836 157 E CB 0.645 30.327 29.700 -0.031 0.000 1.068 157 E HN 0.015 nan 8.360 nan 0.000 0.401 158 I N 4.847 125.418 120.570 0.001 0.000 2.359 158 I HA 0.141 4.277 4.170 -0.056 0.000 0.284 158 I C 0.173 176.285 176.117 -0.008 0.000 1.018 158 I CA -0.658 60.640 61.300 -0.003 0.000 1.173 158 I CB 0.889 38.890 38.000 0.002 0.000 1.326 158 I HN 0.666 nan 8.210 nan 0.000 0.462 159 D N 9.089 129.481 120.400 -0.013 0.000 2.424 159 D HA 0.081 4.687 4.640 -0.056 0.000 0.244 159 D C -1.443 174.851 176.300 -0.011 0.000 1.134 159 D CA -1.032 52.959 54.000 -0.016 0.000 0.881 159 D CB 2.195 42.985 40.800 -0.017 0.000 1.191 159 D HN 0.270 nan 8.370 nan 0.000 0.445 160 P HA -0.075 nan 4.420 nan 0.000 0.221 160 P C 0.342 177.638 177.300 -0.006 0.000 1.150 160 P CA 0.872 63.967 63.100 -0.008 0.000 0.800 160 P CB 0.588 32.282 31.700 -0.009 0.000 0.787 161 D N -0.778 119.617 120.400 -0.008 0.000 2.379 161 D HA -0.006 4.600 4.640 -0.056 0.000 0.218 161 D C 1.686 177.983 176.300 -0.006 0.000 1.006 161 D CA 1.110 55.106 54.000 -0.006 0.000 0.893 161 D CB 0.117 40.913 40.800 -0.006 0.000 1.019 161 D HN 0.253 nan 8.370 nan 0.000 0.503 162 S N -0.475 115.220 115.700 -0.008 0.000 2.629 162 S HA 0.613 5.049 4.470 -0.056 0.000 0.236 162 S C 0.921 175.516 174.600 -0.007 0.000 1.010 162 S CA 0.532 58.728 58.200 -0.007 0.000 0.981 162 S CB 0.947 64.142 63.200 -0.009 0.000 0.919 162 S HN 0.293 nan 8.310 nan 0.000 0.514 163 A N 2.192 125.008 122.820 -0.007 0.000 5.691 163 A HA -0.178 4.108 4.320 -0.056 0.000 0.271 163 A C 0.333 177.912 177.584 -0.007 0.000 2.133 163 A CA 0.680 52.714 52.037 -0.006 0.000 0.713 163 A CB -1.886 17.112 19.000 -0.004 0.000 1.115 163 A HN 1.025 nan 8.150 nan 0.000 0.356 164 E N 1.944 122.141 120.200 -0.006 0.000 2.392 164 E HA 0.366 4.682 4.350 -0.056 0.000 0.256 164 E C 0.087 176.681 176.600 -0.011 0.000 1.145 164 E CA 0.359 56.755 56.400 -0.007 0.000 0.929 164 E CB 0.100 29.799 29.700 -0.003 0.000 0.998 164 E HN 0.910 nan 8.360 nan 0.000 0.442 165 E N -0.065 120.126 120.200 -0.015 0.000 2.228 165 E HA -0.147 4.169 4.350 -0.056 0.000 0.213 165 E C -1.912 174.676 176.600 -0.021 0.000 1.282 165 E CA 0.273 56.661 56.400 -0.019 0.000 0.707 165 E CB -1.466 28.225 29.700 -0.015 0.000 1.150 165 E HN 0.510 nan 8.360 nan 0.000 0.362 166 P HA 0.040 nan 4.420 nan 0.000 0.274 166 P C -1.690 175.594 177.300 -0.027 0.000 1.237 166 P CA -1.112 61.974 63.100 -0.024 0.000 0.793 166 P CB 0.563 32.246 31.700 -0.027 0.000 0.977 167 P HA -0.022 nan 4.420 nan 0.000 0.218 167 P C 0.483 177.768 177.300 -0.025 0.000 1.152 167 P CA 0.956 64.044 63.100 -0.021 0.000 0.826 167 P CB 0.419 32.111 31.700 -0.013 0.000 0.790 168 V N -0.978 118.921 119.914 -0.025 0.000 2.962 168 V HA 0.511 4.597 4.120 -0.056 0.000 0.313 168 V C -0.716 175.355 176.094 -0.038 0.000 1.099 168 V CA -0.980 61.303 62.300 -0.028 0.000 0.971 168 V CB 2.255 34.071 31.823 -0.012 0.000 1.028 168 V HN 0.010 nan 8.190 nan 0.000 0.430 169 S N 4.018 119.686 115.700 -0.053 0.000 2.537 169 S HA 0.554 4.990 4.470 -0.056 0.000 0.275 169 S C 0.350 174.924 174.600 -0.045 0.000 1.272 169 S CA -0.431 57.730 58.200 -0.065 0.000 1.050 169 S CB 0.545 63.680 63.200 -0.108 0.000 0.961 169 S HN 0.759 nan 8.310 nan 0.000 0.496 170 R N 2.095 122.570 120.500 -0.043 0.000 2.629 170 R HA 0.147 4.454 4.340 -0.056 0.000 0.408 170 R C 0.258 176.525 176.300 -0.056 0.000 1.057 170 R CA -0.373 55.707 56.100 -0.034 0.000 1.119 170 R CB 0.406 30.693 30.300 -0.021 0.000 1.403 170 R HN 0.676 nan 8.270 nan 0.000 0.576 171 R N 0.111 120.567 120.500 -0.073 0.000 2.784 171 R HA 0.067 4.374 4.340 -0.056 0.000 0.266 171 R C 0.620 176.830 176.300 -0.150 0.000 1.044 171 R CA -0.189 55.855 56.100 -0.094 0.000 1.151 171 R CB 0.534 30.787 30.300 -0.079 0.000 1.037 171 R HN 0.031 nan 8.270 nan 0.000 0.478 172 L N -0.159 120.901 121.223 -0.272 0.000 2.044 172 L HA 0.086 4.392 4.340 -0.056 0.000 0.205 172 L C 0.321 176.812 176.870 -0.631 0.000 1.075 172 L CA 1.131 55.589 54.840 -0.636 0.000 0.747 172 L CB -0.138 41.245 42.059 -1.127 0.000 0.903 172 L HN 0.501 nan 8.230 nan 0.000 0.435 173 F N -2.609 117.402 119.950 0.101 0.000 2.764 173 F HA 0.303 4.793 4.527 -0.062 0.000 0.347 173 F C 0.963 176.719 175.800 -0.074 0.000 1.151 173 F CA -0.977 57.106 58.000 0.138 0.000 1.021 173 F CB 0.468 39.549 39.000 0.135 0.000 1.438 173 F HN -0.338 nan 8.300 nan 0.000 0.516 174 L N 0.024 121.280 121.223 0.055 0.000 2.042 174 L HA -0.187 4.119 4.340 -0.056 0.000 0.210 174 L C 1.174 178.092 176.870 0.080 0.000 1.076 174 L CA 1.991 56.800 54.840 -0.051 0.000 0.749 174 L CB -0.251 41.749 42.059 -0.099 0.000 0.893 174 L HN 0.630 nan 8.230 nan 0.000 0.432 175 D N -1.642 118.814 120.400 0.094 0.000 2.398 175 D HA 0.268 4.874 4.640 -0.056 0.000 0.210 175 D C 0.502 176.880 176.300 0.130 0.000 1.094 175 D CA 0.674 54.755 54.000 0.136 0.000 0.839 175 D CB 0.731 41.574 40.800 0.072 0.000 0.963 175 D HN 0.313 nan 8.370 nan 0.000 0.506 176 G N -0.471 108.393 108.800 0.106 0.000 2.373 176 G HA2 -0.087 3.839 3.960 -0.056 0.000 0.250 176 G HA3 -0.087 3.839 3.960 -0.056 0.000 0.250 176 G C -0.845 174.126 174.900 0.119 0.000 1.304 176 G CA -0.312 44.841 45.100 0.089 0.000 0.948 176 G HN -0.019 nan 8.290 nan 0.000 0.474 177 D N 0.635 121.102 120.400 0.112 0.000 2.369 177 D HA 0.259 4.865 4.640 -0.056 0.000 0.211 177 D C 0.580 177.059 176.300 0.299 0.000 1.077 177 D CA 0.680 54.747 54.000 0.111 0.000 0.842 177 D CB 0.983 41.803 40.800 0.033 0.000 0.947 177 D HN 0.254 nan 8.370 nan 0.000 0.509 178 Q N 0.001 119.983 119.800 0.302 0.000 2.345 178 Q HA 0.455 4.762 4.340 -0.056 0.000 0.268 178 Q C -0.383 175.689 176.000 0.120 0.000 1.054 178 Q CA -0.524 55.419 55.803 0.234 0.000 0.835 178 Q CB 2.714 31.517 28.738 0.109 0.000 1.339 178 Q HN 0.042 nan 8.270 nan 0.000 0.447 179 L N 2.258 123.373 121.223 -0.180 0.000 2.455 179 L HA 0.244 4.550 4.340 -0.056 0.000 0.272 179 L C 0.401 177.150 176.870 -0.202 0.000 1.174 179 L CA 0.153 54.740 54.840 -0.422 0.000 0.869 179 L CB 0.092 41.818 42.059 -0.555 0.000 1.130 179 L HN 0.778 nan 8.230 nan 0.000 0.474 180 T N -0.589 113.849 114.554 -0.193 0.000 2.883 180 T HA 0.426 4.743 4.350 -0.056 0.000 0.284 180 T C 1.181 175.767 174.700 -0.189 0.000 1.041 180 T CA -0.973 61.031 62.100 -0.159 0.000 1.007 180 T CB 0.999 69.782 68.868 -0.141 0.000 1.220 180 T HN 0.398 nan 8.240 nan 0.000 0.552 181 L N 0.456 121.585 121.223 -0.156 0.000 2.127 181 L HA -0.062 4.245 4.340 -0.056 0.000 0.211 181 L C 3.199 179.955 176.870 -0.190 0.000 1.089 181 L CA 1.669 56.458 54.840 -0.085 0.000 0.757 181 L CB -1.056 41.070 42.059 0.113 0.000 0.899 181 L HN 0.931 nan 8.230 nan 0.000 0.434 182 A N 0.021 122.514 122.820 -0.545 0.000 1.908 182 A HA -0.231 4.055 4.320 -0.056 0.000 0.218 182 A C 1.967 179.359 177.584 -0.320 0.000 1.181 182 A CA 1.995 53.592 52.037 -0.734 0.000 0.627 182 A CB -0.438 18.082 19.000 -0.801 0.000 0.818 182 A HN 0.427 nan 8.150 nan 0.000 0.445 183 D N -0.487 119.766 120.400 -0.246 0.000 2.149 183 D HA -0.095 4.512 4.640 -0.056 0.000 0.201 183 D C 1.990 178.134 176.300 -0.260 0.000 0.972 183 D CA 1.354 55.233 54.000 -0.202 0.000 0.835 183 D CB -0.425 40.222 40.800 -0.254 0.000 0.966 183 D HN 0.462 nan 8.370 nan 0.000 0.476 184 C N 0.618 119.780 119.300 -0.231 0.000 2.422 184 C HA -0.082 4.345 4.460 -0.056 0.000 0.279 184 C C 3.056 177.929 174.990 -0.194 0.000 1.305 184 C CA 0.803 59.699 59.018 -0.204 0.000 1.757 184 C CB -0.787 26.858 27.740 -0.158 0.000 1.962 184 C HN 0.341 nan 8.230 nan 0.000 0.499 185 S N 0.201 115.811 115.700 -0.150 0.000 2.348 185 S HA -0.068 4.368 4.470 -0.056 0.000 0.219 185 S C 1.746 176.259 174.600 -0.145 0.000 1.033 185 S CA 1.123 59.249 58.200 -0.123 0.000 0.974 185 S CB -0.291 62.936 63.200 0.044 0.000 0.868 185 S HN 0.449 nan 8.310 nan 0.000 0.459 186 L N 1.686 122.826 121.223 -0.138 0.000 2.095 186 L HA 0.273 4.579 4.340 -0.056 0.000 0.204 186 L C 2.136 178.899 176.870 -0.179 0.000 1.080 186 L CA 1.465 56.232 54.840 -0.122 0.000 0.759 186 L CB -0.773 41.245 42.059 -0.069 0.000 0.914 186 L HN 0.372 nan 8.230 nan 0.000 0.439 187 L N -0.135 120.896 121.223 -0.320 0.000 2.012 187 L HA -0.167 4.139 4.340 -0.056 0.000 0.210 187 L C -0.143 176.530 176.870 -0.329 0.000 1.073 187 L CA 1.465 55.920 54.840 -0.641 0.000 0.748 187 L CB -1.969 39.269 42.059 -1.370 0.000 0.891 187 L HN 0.246 nan 8.230 nan 0.000 0.431 188 P HA -0.183 nan 4.420 nan 0.000 0.216 188 P C 1.281 178.585 177.300 0.006 0.000 1.150 188 P CA 1.447 64.582 63.100 0.059 0.000 0.837 188 P CB 0.014 31.716 31.700 0.003 0.000 0.786 189 K N -1.068 119.259 120.400 -0.121 0.000 2.057 189 K HA -0.104 4.183 4.320 -0.056 0.000 0.206 189 K C 1.936 178.560 176.600 0.040 0.000 1.050 189 K CA 0.891 57.078 56.287 -0.167 0.000 0.935 189 K CB -0.843 31.452 32.500 -0.341 0.000 0.715 189 K HN 0.043 nan 8.250 nan 0.000 0.439 190 L N 2.320 123.555 121.223 0.019 0.000 2.093 190 L HA -0.159 4.148 4.340 -0.056 0.000 0.208 190 L C 1.877 178.835 176.870 0.148 0.000 1.085 190 L CA 1.634 56.519 54.840 0.076 0.000 0.755 190 L CB -0.851 41.228 42.059 0.034 0.000 0.904 190 L HN 0.266 nan 8.230 nan 0.000 0.435 191 N N -0.224 118.605 118.700 0.215 0.000 2.084 191 N HA -0.219 4.487 4.740 -0.056 0.000 0.190 191 N C 1.996 177.621 175.510 0.192 0.000 1.030 191 N CA 1.827 55.062 53.050 0.309 0.000 0.849 191 N CB -0.048 38.664 38.487 0.375 0.000 1.012 191 N HN 0.437 nan 8.380 nan 0.000 0.423 192 I N 1.177 121.839 120.570 0.154 0.000 2.163 192 I HA -0.286 3.851 4.170 -0.056 0.000 0.243 192 I C 2.275 178.333 176.117 -0.099 0.000 1.085 192 I CA 1.016 62.402 61.300 0.144 0.000 1.347 192 I CB -0.244 37.934 38.000 0.296 0.000 1.044 192 I HN 0.158 nan 8.210 nan 0.000 0.408 193 I N 0.557 120.942 120.570 -0.309 0.000 2.163 193 I HA -0.345 3.792 4.170 -0.056 0.000 0.243 193 I C 2.646 178.703 176.117 -0.100 0.000 1.085 193 I CA 1.542 62.457 61.300 -0.642 0.000 1.347 193 I CB -0.415 37.375 38.000 -0.350 0.000 1.044 193 I HN 0.201 nan 8.210 nan 0.000 0.408 194 K N 0.693 121.136 120.400 0.072 0.000 2.026 194 K HA -0.158 4.129 4.320 -0.056 0.000 0.208 194 K C 2.078 178.768 176.600 0.149 0.000 1.048 194 K CA 1.484 57.861 56.287 0.150 0.000 0.929 194 K CB 0.047 32.634 32.500 0.144 0.000 0.713 194 K HN 0.101 nan 8.250 nan 0.000 0.439 195 V N 0.846 120.839 119.914 0.132 0.000 2.283 195 V HA -0.196 3.891 4.120 -0.056 0.000 0.243 195 V C 2.361 178.552 176.094 0.163 0.000 1.039 195 V CA 2.012 64.394 62.300 0.137 0.000 1.016 195 V CB -0.570 31.344 31.823 0.152 0.000 0.650 195 V HN 0.473 nan 8.190 nan 0.000 0.449 196 A N -0.141 122.798 122.820 0.199 0.000 1.898 196 A HA -0.012 4.274 4.320 -0.056 0.000 0.216 196 A C 2.375 180.167 177.584 0.347 0.000 1.181 196 A CA 1.857 54.076 52.037 0.304 0.000 0.620 196 A CB -0.757 18.375 19.000 0.220 0.000 0.819 196 A HN 0.548 nan 8.150 nan 0.000 0.442 197 A N -0.252 122.790 122.820 0.370 0.000 1.930 197 A HA -0.115 4.171 4.320 -0.056 0.000 0.217 197 A C 2.062 179.884 177.584 0.396 0.000 1.175 197 A CA 2.269 54.591 52.037 0.474 0.000 0.627 197 A CB -0.352 18.950 19.000 0.504 0.000 0.815 197 A HN 0.416 nan 8.150 nan 0.000 0.443 198 K N 0.432 121.009 120.400 0.294 0.000 2.025 198 K HA -0.135 4.151 4.320 -0.056 0.000 0.207 198 K C 1.987 178.637 176.600 0.083 0.000 1.049 198 K CA 1.985 58.389 56.287 0.193 0.000 0.933 198 K CB -0.266 32.315 32.500 0.135 0.000 0.714 198 K HN 0.268 nan 8.250 nan 0.000 0.438 199 K N -0.631 119.764 120.400 -0.009 0.000 2.026 199 K HA -0.125 4.161 4.320 -0.056 0.000 0.208 199 K C 1.570 177.958 176.600 -0.354 0.000 1.048 199 K CA 1.820 57.944 56.287 -0.270 0.000 0.929 199 K CB -0.394 31.793 32.500 -0.521 0.000 0.713 199 K HN 0.306 nan 8.250 nan 0.000 0.439 200 Y N -0.841 119.512 120.300 0.089 0.000 2.458 200 Y HA 0.297 4.815 4.550 -0.054 0.000 0.254 200 Y C 1.059 176.963 175.900 0.006 0.000 1.120 200 Y CA -0.037 58.084 58.100 0.036 0.000 1.282 200 Y CB 0.796 39.259 38.460 0.005 0.000 1.109 200 Y HN -0.073 nan 8.280 nan 0.000 0.526 201 R N -0.444 120.162 120.500 0.176 0.000 2.549 201 R HA 0.104 4.410 4.340 -0.056 0.000 0.361 201 R C -0.376 176.065 176.300 0.234 0.000 0.969 201 R CA 0.264 56.458 56.100 0.158 0.000 1.158 201 R CB 0.116 30.482 30.300 0.111 0.000 1.456 201 R HN 0.077 nan 8.270 nan 0.000 0.540 202 D N 0.752 121.265 120.400 0.189 0.000 2.811 202 D HA -0.250 4.356 4.640 -0.056 0.000 0.231 202 D C -0.939 175.491 176.300 0.216 0.000 1.157 202 D CA 0.540 54.633 54.000 0.156 0.000 0.716 202 D CB -1.315 39.546 40.800 0.101 0.000 1.077 202 D HN 0.212 nan 8.370 nan 0.000 0.428 203 F N 1.082 121.128 119.950 0.160 0.000 2.410 203 F HA 0.370 4.864 4.527 -0.055 0.000 0.348 203 F C 0.386 176.253 175.800 0.111 0.000 1.106 203 F CA -0.400 57.703 58.000 0.171 0.000 1.163 203 F CB 0.651 39.822 39.000 0.286 0.000 1.129 203 F HN -0.151 nan 8.300 nan 0.000 0.516 204 D N 6.862 126.949 120.400 -0.522 0.000 2.350 204 D HA 0.303 4.909 4.640 -0.056 0.000 0.245 204 D C -0.201 175.644 176.300 -0.758 0.000 1.036 204 D CA -0.299 53.473 54.000 -0.380 0.000 0.848 204 D CB 2.507 43.199 40.800 -0.180 0.000 1.307 204 D HN 0.430 nan 8.370 nan 0.000 0.469 205 I N 2.949 123.322 120.570 -0.328 0.000 2.581 205 I HA 0.041 4.178 4.170 -0.056 0.000 0.285 205 I C -2.036 174.076 176.117 -0.010 0.000 1.129 205 I CA -1.296 59.801 61.300 -0.338 0.000 1.397 205 I CB 0.081 37.814 38.000 -0.445 0.000 1.399 205 I HN -0.027 nan 8.210 nan 0.000 0.537 206 P HA -0.092 nan 4.420 nan 0.000 0.261 206 P C 0.453 177.760 177.300 0.012 0.000 1.173 206 P CA 0.169 63.118 63.100 -0.251 0.000 0.760 206 P CB 0.799 32.072 31.700 -0.712 0.000 0.783 207 A N 4.007 126.781 122.820 -0.077 0.000 2.024 207 A HA -0.222 4.064 4.320 -0.056 0.000 0.220 207 A C 1.707 179.268 177.584 -0.038 0.000 1.164 207 A CA 1.603 53.552 52.037 -0.146 0.000 0.643 207 A CB -0.843 18.008 19.000 -0.248 0.000 0.806 207 A HN 0.551 nan 8.150 nan 0.000 0.451 208 E N -0.703 119.413 120.200 -0.140 0.000 2.268 208 E HA -0.065 4.251 4.350 -0.056 0.000 0.195 208 E C -0.272 176.358 176.600 0.049 0.000 0.995 208 E CA 0.380 56.712 56.400 -0.113 0.000 0.836 208 E CB -0.255 29.307 29.700 -0.229 0.000 0.763 208 E HN 0.589 nan 8.360 nan 0.000 0.491 209 F N 1.343 121.390 119.950 0.162 0.000 2.652 209 F HA 0.149 4.640 4.527 -0.060 0.000 0.352 209 F C 1.133 177.075 175.800 0.237 0.000 1.259 209 F CA -0.699 57.401 58.000 0.166 0.000 1.249 209 F CB -0.429 38.643 39.000 0.119 0.000 1.628 209 F HN -0.135 nan 8.300 nan 0.000 0.654 210 S N 0.904 116.807 115.700 0.340 0.000 2.399 210 S HA -0.158 4.279 4.470 -0.056 0.000 0.231 210 S C 2.455 177.207 174.600 0.253 0.000 1.022 210 S CA 1.267 59.630 58.200 0.271 0.000 0.983 210 S CB -0.322 62.979 63.200 0.169 0.000 0.803 210 S HN 0.720 nan 8.310 nan 0.000 0.480 211 G N 1.533 110.457 108.800 0.206 0.000 2.404 211 G HA2 -0.130 3.797 3.960 -0.056 0.000 0.215 211 G HA3 -0.130 3.797 3.960 -0.056 0.000 0.215 211 G C 1.451 176.446 174.900 0.160 0.000 1.174 211 G CA 0.882 46.067 45.100 0.142 0.000 0.780 211 G HN 0.422 nan 8.290 nan 0.000 0.537 212 V N -0.422 119.587 119.914 0.159 0.000 2.287 212 V HA -0.190 3.897 4.120 -0.056 0.000 0.248 212 V C 2.409 178.515 176.094 0.019 0.000 1.053 212 V CA 1.796 64.158 62.300 0.103 0.000 1.027 212 V CB -0.653 31.197 31.823 0.045 0.000 0.646 212 V HN 0.571 nan 8.190 nan 0.000 0.447 213 W N -0.022 121.335 121.300 0.096 0.000 2.388 213 W HA -0.069 4.556 4.660 -0.060 0.000 0.294 213 W C 2.772 179.230 176.519 -0.102 0.000 1.212 213 W CA 1.425 58.724 57.345 -0.078 0.000 1.271 213 W CB -0.173 29.242 29.460 -0.075 0.000 1.126 213 W HN 0.049 nan 8.180 nan 0.000 0.535 214 R N -0.403 120.269 120.500 0.286 0.000 2.083 214 R HA -0.274 4.032 4.340 -0.056 0.000 0.237 214 R C 2.242 178.679 176.300 0.227 0.000 1.137 214 R CA 1.996 58.247 56.100 0.252 0.000 0.951 214 R CB -1.101 29.308 30.300 0.182 0.000 0.851 214 R HN 0.222 nan 8.270 nan 0.000 0.434 215 Y N 1.373 121.708 120.300 0.058 0.000 2.128 215 Y HA -0.218 4.302 4.550 -0.049 0.000 0.284 215 Y C 1.934 177.884 175.900 0.084 0.000 1.154 215 Y CA 1.728 59.855 58.100 0.044 0.000 1.149 215 Y CB -0.528 37.946 38.460 0.024 0.000 0.976 215 Y HN 0.060 nan 8.280 nan 0.000 0.505 216 L N -1.008 120.189 121.223 -0.043 0.000 2.046 216 L HA -0.284 4.022 4.340 -0.056 0.000 0.208 216 L C 2.600 179.616 176.870 0.243 0.000 1.077 216 L CA 1.489 56.313 54.840 -0.026 0.000 0.747 216 L CB -0.805 41.195 42.059 -0.098 0.000 0.896 216 L HN 0.299 nan 8.230 nan 0.000 0.432 217 H N 0.015 119.264 119.070 0.298 0.000 2.321 217 H HA -0.105 4.439 4.556 -0.019 0.000 0.300 217 H C 2.186 177.628 175.328 0.189 0.000 1.087 217 H CA 1.314 57.521 56.048 0.266 0.000 1.319 217 H CB -0.437 29.457 29.762 0.221 0.000 1.379 217 H HN 0.334 nan 8.280 nan 0.000 0.501 218 N N 0.693 119.539 118.700 0.244 0.000 2.104 218 N HA -0.111 4.596 4.740 -0.056 0.000 0.190 218 N C 2.037 177.705 175.510 0.263 0.000 1.024 218 N CA 1.313 54.452 53.050 0.147 0.000 0.853 218 N CB -0.393 38.046 38.487 -0.080 0.000 1.008 218 N HN 0.359 nan 8.380 nan 0.000 0.424 219 A N 0.011 122.934 122.820 0.172 0.000 1.897 219 A HA -0.079 4.208 4.320 -0.056 0.000 0.215 219 A C 1.731 179.401 177.584 0.144 0.000 1.181 219 A CA 0.872 52.922 52.037 0.022 0.000 0.620 219 A CB -0.858 17.816 19.000 -0.544 0.000 0.821 219 A HN 0.291 nan 8.150 nan 0.000 0.443 220 Y N -0.158 120.298 120.300 0.260 0.000 2.571 220 Y HA 0.111 4.639 4.550 -0.036 0.000 0.294 220 Y C 2.480 178.448 175.900 0.113 0.000 1.141 220 Y CA 0.432 58.653 58.100 0.202 0.000 1.308 220 Y CB -0.197 38.369 38.460 0.177 0.000 1.002 220 Y HN 0.337 nan 8.280 nan 0.000 0.551 221 A N -0.487 122.474 122.820 0.235 0.000 2.238 221 A HA 0.072 4.359 4.320 -0.056 0.000 0.208 221 A C 0.953 178.577 177.584 0.067 0.000 1.177 221 A CA 0.178 52.299 52.037 0.141 0.000 0.804 221 A CB -0.048 19.033 19.000 0.136 0.000 0.823 221 A HN -0.046 nan 8.150 nan 0.000 0.482 222 R N 0.408 120.932 120.500 0.040 0.000 2.265 222 R HA 0.287 4.594 4.340 -0.056 0.000 0.328 222 R C -0.026 176.132 176.300 -0.236 0.000 0.969 222 R CA -0.230 55.821 56.100 -0.083 0.000 0.832 222 R CB 0.782 31.028 30.300 -0.091 0.000 1.139 222 R HN 0.477 nan 8.270 nan 0.000 0.457 223 E N 1.471 121.440 120.200 -0.385 0.000 2.204 223 E HA -0.216 4.100 4.350 -0.056 0.000 0.195 223 E C 0.700 176.703 176.600 -0.995 0.000 0.990 223 E CA 1.382 57.361 56.400 -0.702 0.000 0.821 223 E CB 0.329 29.538 29.700 -0.818 0.000 0.750 223 E HN 0.505 nan 8.360 nan 0.000 0.477 224 E N 0.090 119.621 120.200 -1.116 0.000 2.118 224 E HA -0.191 4.125 4.350 -0.056 0.000 0.195 224 E C 1.522 177.723 176.600 -0.666 0.000 0.992 224 E CA 0.978 56.547 56.400 -1.386 0.000 0.804 224 E CB -0.160 28.966 29.700 -0.957 0.000 0.741 224 E HN 0.235 nan 8.360 nan 0.000 0.458 225 F N 1.085 120.688 119.950 -0.577 0.000 2.104 225 F HA -0.088 4.402 4.527 -0.062 0.000 0.288 225 F C 2.352 177.968 175.800 -0.306 0.000 1.107 225 F CA 1.835 59.583 58.000 -0.420 0.000 1.208 225 F CB -1.093 37.645 39.000 -0.437 0.000 1.033 225 F HN 0.058 nan 8.300 nan 0.000 0.478 226 T N -2.135 112.092 114.554 -0.544 0.000 2.788 226 T HA -0.213 4.103 4.350 -0.056 0.000 0.268 226 T C 1.797 176.410 174.700 -0.144 0.000 1.044 226 T CA 1.923 63.744 62.100 -0.464 0.000 1.139 226 T CB -1.183 67.617 68.868 -0.114 0.000 0.867 226 T HN 0.582 nan 8.240 nan 0.000 0.454 227 H N 1.090 119.981 119.070 -0.298 0.000 2.547 227 H HA 0.119 4.638 4.556 -0.062 0.000 0.266 227 H C 2.054 177.280 175.328 -0.170 0.000 0.988 227 H CA 1.008 56.976 56.048 -0.133 0.000 1.147 227 H CB 0.217 30.014 29.762 0.058 0.000 1.365 227 H HN 0.628 nan 8.280 nan 0.000 0.589 228 T N -2.372 112.044 114.554 -0.230 0.000 3.069 228 T HA 0.079 4.395 4.350 -0.056 0.000 0.252 228 T C 0.873 175.504 174.700 -0.115 0.000 1.053 228 T CA -0.288 61.586 62.100 -0.377 0.000 0.964 228 T CB -0.648 67.862 68.868 -0.597 0.000 1.005 228 T HN 0.098 nan 8.240 nan 0.000 0.532 229 C N 4.578 123.800 119.300 -0.130 0.000 2.644 229 C HA 0.447 4.873 4.460 -0.056 0.000 0.417 229 C C -1.339 173.658 174.990 0.012 0.000 1.304 229 C CA -1.382 57.597 59.018 -0.065 0.000 2.035 229 C CB 0.412 28.058 27.740 -0.156 0.000 2.673 229 C HN 0.480 nan 8.230 nan 0.000 0.602 230 P HA 0.155 nan 4.420 nan 0.000 0.276 230 P C -0.435 176.901 177.300 0.059 0.000 1.261 230 P CA -0.145 63.002 63.100 0.078 0.000 0.800 230 P CB 0.442 32.206 31.700 0.107 0.000 1.066 231 E N 0.810 121.044 120.200 0.057 0.000 2.413 231 E HA -0.040 4.276 4.350 -0.056 0.000 0.263 231 E C 0.830 177.472 176.600 0.070 0.000 1.015 231 E CA 0.225 56.654 56.400 0.048 0.000 0.916 231 E CB 0.161 29.887 29.700 0.044 0.000 0.947 231 E HN 0.345 nan 8.360 nan 0.000 0.440 232 D N 2.402 122.841 120.400 0.064 0.000 2.133 232 D HA -0.222 4.384 4.640 -0.056 0.000 0.195 232 D C 1.705 178.069 176.300 0.107 0.000 0.997 232 D CA 1.817 55.868 54.000 0.086 0.000 0.840 232 D CB 0.018 40.856 40.800 0.063 0.000 0.947 232 D HN 0.446 nan 8.370 nan 0.000 0.452 233 K N 0.942 121.394 120.400 0.087 0.000 2.209 233 K HA -0.095 4.191 4.320 -0.056 0.000 0.204 233 K C 1.644 178.316 176.600 0.120 0.000 1.048 233 K CA 1.004 57.350 56.287 0.097 0.000 0.940 233 K CB -0.159 32.384 32.500 0.071 0.000 0.729 233 K HN -0.004 nan 8.250 nan 0.000 0.451 234 E N 1.095 121.363 120.200 0.114 0.000 2.047 234 E HA -0.091 4.225 4.350 -0.056 0.000 0.191 234 E C 2.129 178.823 176.600 0.157 0.000 0.987 234 E CA 1.226 57.698 56.400 0.119 0.000 0.799 234 E CB -0.286 29.478 29.700 0.107 0.000 0.752 234 E HN 0.429 nan 8.360 nan 0.000 0.449 235 I N 1.300 121.987 120.570 0.195 0.000 2.179 235 I HA -0.272 3.864 4.170 -0.056 0.000 0.242 235 I C 2.308 178.656 176.117 0.386 0.000 1.088 235 I CA 1.267 62.741 61.300 0.290 0.000 1.357 235 I CB -0.277 37.898 38.000 0.291 0.000 1.051 235 I HN 0.089 nan 8.210 nan 0.000 0.409 236 E N 0.694 121.093 120.200 0.331 0.000 2.085 236 E HA -0.228 4.089 4.350 -0.056 0.000 0.194 236 E C 1.889 178.736 176.600 0.413 0.000 0.994 236 E CA 1.224 57.880 56.400 0.427 0.000 0.801 236 E CB -0.183 29.658 29.700 0.234 0.000 0.743 236 E HN 0.454 nan 8.360 nan 0.000 0.453 237 N N 0.221 119.066 118.700 0.243 0.000 2.166 237 N HA -0.115 4.591 4.740 -0.056 0.000 0.186 237 N C 1.808 177.369 175.510 0.085 0.000 1.019 237 N CA 1.377 54.521 53.050 0.157 0.000 0.856 237 N CB -0.638 37.913 38.487 0.105 0.000 0.993 237 N HN 0.090 nan 8.380 nan 0.000 0.426 238 T N -0.089 114.493 114.554 0.046 0.000 2.699 238 T HA -0.149 4.167 4.350 -0.056 0.000 0.268 238 T C 1.080 175.572 174.700 -0.346 0.000 1.036 238 T CA 1.281 63.273 62.100 -0.179 0.000 1.147 238 T CB -0.296 68.392 68.868 -0.300 0.000 0.862 238 T HN 0.355 nan 8.240 nan 0.000 0.446 239 Y N 0.148 120.457 120.300 0.015 0.000 2.485 239 Y HA 0.567 5.084 4.550 -0.056 0.000 0.260 239 Y C 2.095 177.703 175.900 -0.487 0.000 1.173 239 Y CA -0.546 57.430 58.100 -0.206 0.000 1.252 239 Y CB -0.405 37.940 38.460 -0.191 0.000 1.123 239 Y HN 0.156 nan 8.280 nan 0.000 0.524 240 A N 0.645 123.381 122.820 -0.139 0.000 1.940 240 A HA -0.213 4.073 4.320 -0.056 0.000 0.219 240 A C 2.011 179.517 177.584 -0.130 0.000 1.176 240 A CA 2.156 54.138 52.037 -0.092 0.000 0.631 240 A CB -0.337 18.724 19.000 0.102 0.000 0.814 240 A HN 0.392 nan 8.150 nan 0.000 0.446 241 N N -0.129 118.507 118.700 -0.106 0.000 2.278 241 N HA -0.081 4.626 4.740 -0.056 0.000 0.181 241 N C 1.898 177.339 175.510 -0.116 0.000 1.023 241 N CA 1.906 54.906 53.050 -0.085 0.000 0.862 241 N CB -0.684 37.769 38.487 -0.057 0.000 1.003 241 N HN 0.491 nan 8.380 nan 0.000 0.431 242 V N -0.532 119.305 119.914 -0.128 0.000 2.759 242 V HA 0.126 4.212 4.120 -0.056 0.000 0.256 242 V C 2.013 178.008 176.094 -0.165 0.000 1.080 242 V CA 1.607 63.835 62.300 -0.119 0.000 1.101 242 V CB -1.094 30.678 31.823 -0.084 0.000 0.698 242 V HN 0.159 nan 8.190 nan 0.000 0.477 243 A N -0.283 122.388 122.820 -0.248 0.000 2.238 243 A HA 0.159 4.446 4.320 -0.056 0.000 0.208 243 A C 1.230 178.701 177.584 -0.188 0.000 1.177 243 A CA 0.089 51.944 52.037 -0.302 0.000 0.804 243 A CB -0.448 18.197 19.000 -0.593 0.000 0.823 243 A HN 0.643 nan 8.150 nan 0.000 0.482 244 K N 1.139 121.457 120.400 -0.137 0.000 2.350 244 K HA 0.260 4.546 4.320 -0.056 0.000 0.279 244 K C -0.302 176.254 176.600 -0.073 0.000 1.027 244 K CA 0.338 56.584 56.287 -0.068 0.000 0.969 244 K CB 0.453 32.926 32.500 -0.046 0.000 0.954 244 K HN 0.464 nan 8.250 nan 0.000 0.474 245 Q N 1.735 121.506 119.800 -0.050 0.000 2.387 245 Q HA 0.235 4.541 4.340 -0.056 0.000 0.273 245 Q C -0.957 175.025 176.000 -0.029 0.000 1.089 245 Q CA -0.910 54.861 55.803 -0.053 0.000 0.824 245 Q CB 2.667 31.372 28.738 -0.055 0.000 1.367 245 Q HN 0.363 nan 8.270 nan 0.000 0.443 246 K N 1.179 121.562 120.400 -0.027 0.000 2.258 246 K HA 0.474 4.760 4.320 -0.056 0.000 0.284 246 K C -0.848 175.750 176.600 -0.004 0.000 1.051 246 K CA 0.210 56.489 56.287 -0.013 0.000 0.923 246 K CB 0.811 33.304 32.500 -0.012 0.000 1.046 246 K HN 0.598 nan 8.250 nan 0.000 0.474 247 S N 0.000 115.701 115.700 0.002 0.000 2.498 247 S HA 0.000 4.436 4.470 -0.056 0.000 0.327 247 S CA 0.000 58.205 58.200 0.008 0.000 1.107 247 S CB 0.000 63.208 63.200 0.013 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517