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 2rfg_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFRGSLIAMI TPFINGQVDE KALAGLVDWQ IKHGAHGLVP VGTTGESPTL DATA SEQUENCE TEEEHKRVVA LVAEQAQGRV PVIAGAGSNN PVEAVRYAQH AQQAGADAVL DATA SEQUENCE CVAGYYNRPS QEGLYQHFKM VHDAIDIPII VYNIPPRAVV DIKPETMARL DATA SEQUENCE AALPRIVGVK DATTDLARIS RERMLINKPF SFLSGDDMTA IAYNASGGQG DATA SEQUENCE CISVSANIAP ALYGQMQTAT LQGDFREALR IHDLLAPLHE ALFREPSPAG DATA SEQUENCE AKYAASLLGL CNEECRLPIV PLSEQTKSDI KNIINELYR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.050 176.300 -0.416 0.000 1.140 1 M CA 0.000 55.117 55.300 -0.304 0.000 0.988 1 M CB 0.000 32.371 32.600 -0.381 0.000 1.302 2 F N 2.748 122.675 119.950 -0.039 0.000 2.411 2 F HA 0.790 5.301 4.527 -0.026 0.000 0.350 2 F C 0.463 176.260 175.800 -0.004 0.000 1.114 2 F CA -0.175 57.809 58.000 -0.026 0.000 1.135 2 F CB 0.877 39.850 39.000 -0.044 0.000 1.120 2 F HN 0.049 nan 8.300 nan 0.000 0.495 3 R N 1.175 121.771 120.500 0.161 0.000 2.740 3 R HA 0.720 5.047 4.340 -0.021 0.000 0.273 3 R C 0.137 176.508 176.300 0.119 0.000 0.998 3 R CA -0.681 55.482 56.100 0.105 0.000 0.900 3 R CB 2.181 32.495 30.300 0.022 0.000 1.223 3 R HN 0.855 nan 8.270 nan 0.000 0.466 4 G N 0.761 109.648 108.800 0.146 0.000 2.499 4 G HA2 -0.290 3.657 3.960 -0.021 0.000 0.232 4 G HA3 -0.290 3.657 3.960 -0.021 0.000 0.232 4 G C -0.688 174.432 174.900 0.366 0.000 1.251 4 G CA -0.086 45.172 45.100 0.263 0.000 0.917 4 G HN 0.547 nan 8.290 nan 0.000 0.580 5 S N 0.501 116.529 115.700 0.546 0.000 2.411 5 S HA 0.592 5.050 4.470 -0.021 0.000 0.304 5 S C 0.200 174.886 174.600 0.143 0.000 1.098 5 S CA -0.454 57.923 58.200 0.295 0.000 1.068 5 S CB -0.802 62.497 63.200 0.165 0.000 1.032 5 S HN 0.693 nan 8.310 nan 0.000 0.511 6 L N 6.438 127.720 121.223 0.098 0.000 2.298 6 L HA 0.543 4.871 4.340 -0.021 0.000 0.284 6 L C -0.190 176.654 176.870 -0.045 0.000 1.013 6 L CA -0.611 54.247 54.840 0.029 0.000 0.824 6 L CB 1.325 43.393 42.059 0.016 0.000 1.221 6 L HN 0.504 nan 8.230 nan 0.000 0.418 7 I N 3.143 123.681 120.570 -0.054 0.000 2.396 7 I HA 0.201 4.359 4.170 -0.021 0.000 0.289 7 I C 0.869 176.937 176.117 -0.081 0.000 1.056 7 I CA -0.170 61.081 61.300 -0.080 0.000 1.365 7 I CB 1.428 39.397 38.000 -0.051 0.000 1.407 7 I HN 0.684 nan 8.210 nan 0.000 0.509 8 A N 8.565 131.329 122.820 -0.093 0.000 2.797 8 A HA 0.360 4.668 4.320 -0.021 0.000 0.296 8 A C 0.439 177.979 177.584 -0.074 0.000 1.580 8 A CA -0.377 51.609 52.037 -0.085 0.000 1.277 8 A CB -0.471 18.486 19.000 -0.071 0.000 1.101 8 A HN 0.740 nan 8.150 nan 0.000 0.562 9 M N 2.903 122.457 119.600 -0.076 0.000 2.252 9 M HA 0.140 4.607 4.480 -0.021 0.000 0.348 9 M C 0.584 176.826 176.300 -0.096 0.000 1.334 9 M CA 0.303 55.558 55.300 -0.075 0.000 1.071 9 M CB 0.145 32.702 32.600 -0.072 0.000 1.763 9 M HN 0.663 nan 8.290 nan 0.000 0.452 10 I N -0.266 120.242 120.570 -0.103 0.000 2.836 10 I HA 0.167 4.325 4.170 -0.021 0.000 0.285 10 I C -0.118 175.880 176.117 -0.198 0.000 1.174 10 I CA -0.196 61.019 61.300 -0.141 0.000 1.405 10 I CB 0.326 38.242 38.000 -0.140 0.000 1.385 10 I HN 0.469 nan 8.210 nan 0.000 0.594 11 T N 5.944 120.322 114.554 -0.293 0.000 2.770 11 T HA 0.399 4.737 4.350 -0.021 0.000 0.297 11 T C -2.375 171.881 174.700 -0.740 0.000 0.997 11 T CA -1.068 60.761 62.100 -0.451 0.000 0.949 11 T CB 1.015 69.599 68.868 -0.473 0.000 0.941 11 T HN 0.557 nan 8.240 nan 0.000 0.457 12 P HA 0.408 nan 4.420 nan 0.000 0.279 12 P C -1.068 175.900 177.300 -0.553 0.000 1.239 12 P CA -0.451 62.373 63.100 -0.461 0.000 0.789 12 P CB 0.654 32.209 31.700 -0.242 0.000 0.933 13 F N 2.036 121.960 119.950 -0.043 0.000 2.561 13 F HA 0.652 5.166 4.527 -0.022 0.000 0.321 13 F C 0.489 176.269 175.800 -0.034 0.000 1.065 13 F CA -1.063 56.916 58.000 -0.035 0.000 0.934 13 F CB 2.361 41.343 39.000 -0.031 0.000 1.215 13 F HN 0.124 nan 8.300 nan 0.000 0.471 14 I N 2.497 123.179 120.570 0.187 0.000 2.610 14 I HA 0.293 4.450 4.170 -0.021 0.000 0.289 14 I C -0.895 175.260 176.117 0.063 0.000 1.163 14 I CA -0.445 60.907 61.300 0.087 0.000 1.044 14 I CB 1.262 39.286 38.000 0.041 0.000 1.251 14 I HN 0.717 nan 8.210 nan 0.000 0.424 15 N N 5.258 123.978 118.700 0.034 0.000 2.721 15 N HA -0.208 4.519 4.740 -0.021 0.000 0.249 15 N C 0.825 176.333 175.510 -0.003 0.000 1.072 15 N CA 1.395 54.451 53.050 0.011 0.000 0.710 15 N CB -1.215 37.278 38.487 0.009 0.000 0.993 15 N HN 1.240 nan 8.380 nan 0.000 0.547 16 G N -1.762 107.027 108.800 -0.019 0.000 2.162 16 G HA2 -0.328 3.619 3.960 -0.021 0.000 0.260 16 G HA3 -0.328 3.619 3.960 -0.021 0.000 0.260 16 G C -0.092 174.768 174.900 -0.067 0.000 0.976 16 G CA 0.777 45.826 45.100 -0.086 0.000 0.655 16 G HN 0.487 nan 8.290 nan 0.000 0.533 17 Q N -0.633 119.192 119.800 0.041 0.000 2.416 17 Q HA 0.617 4.945 4.340 -0.021 0.000 0.279 17 Q C 0.414 176.574 176.000 0.267 0.000 1.101 17 Q CA -0.916 54.948 55.803 0.102 0.000 0.830 17 Q CB 1.994 30.770 28.738 0.064 0.000 1.402 17 Q HN 0.232 nan 8.270 nan 0.000 0.445 18 V N 2.142 122.210 119.914 0.257 0.000 2.557 18 V HA -0.097 4.011 4.120 -0.021 0.000 0.301 18 V C 0.402 176.545 176.094 0.082 0.000 1.026 18 V CA 0.344 62.758 62.300 0.191 0.000 1.137 18 V CB 0.161 32.042 31.823 0.097 0.000 0.917 18 V HN 0.591 nan 8.190 nan 0.000 0.484 19 D N 4.471 124.882 120.400 0.018 0.000 2.453 19 D HA 0.108 4.736 4.640 -0.021 0.000 0.223 19 D C 1.197 177.479 176.300 -0.031 0.000 1.183 19 D CA -0.013 53.983 54.000 -0.007 0.000 0.933 19 D CB 0.671 41.454 40.800 -0.030 0.000 1.038 19 D HN 0.658 nan 8.370 nan 0.000 0.513 20 E N 2.318 122.512 120.200 -0.010 0.000 2.110 20 E HA -0.200 4.138 4.350 -0.021 0.000 0.193 20 E C 1.574 178.163 176.600 -0.017 0.000 0.988 20 E CA 0.722 57.115 56.400 -0.012 0.000 0.804 20 E CB 0.310 30.011 29.700 0.003 0.000 0.745 20 E HN 0.420 nan 8.360 nan 0.000 0.458 21 K N 0.838 121.228 120.400 -0.016 0.000 2.057 21 K HA -0.117 4.190 4.320 -0.021 0.000 0.206 21 K C 2.166 178.748 176.600 -0.030 0.000 1.050 21 K CA 1.113 57.389 56.287 -0.018 0.000 0.935 21 K CB -0.079 32.411 32.500 -0.016 0.000 0.715 21 K HN 0.060 nan 8.250 nan 0.000 0.439 22 A N 1.339 124.132 122.820 -0.046 0.000 1.933 22 A HA -0.142 4.166 4.320 -0.021 0.000 0.218 22 A C 2.030 179.572 177.584 -0.069 0.000 1.175 22 A CA 1.212 53.207 52.037 -0.070 0.000 0.628 22 A CB -0.546 18.400 19.000 -0.091 0.000 0.814 22 A HN 0.390 nan 8.150 nan 0.000 0.444 23 L N -0.160 121.023 121.223 -0.066 0.000 2.017 23 L HA -0.065 4.263 4.340 -0.021 0.000 0.208 23 L C 2.671 179.525 176.870 -0.027 0.000 1.073 23 L CA 2.272 57.074 54.840 -0.062 0.000 0.745 23 L CB -0.817 41.201 42.059 -0.068 0.000 0.894 23 L HN 0.331 nan 8.230 nan 0.000 0.432 24 A N -0.477 122.334 122.820 -0.015 0.000 1.908 24 A HA -0.106 4.202 4.320 -0.021 0.000 0.218 24 A C 2.347 179.942 177.584 0.019 0.000 1.181 24 A CA 1.672 53.711 52.037 0.004 0.000 0.627 24 A CB -1.667 17.336 19.000 0.004 0.000 0.818 24 A HN 0.548 nan 8.150 nan 0.000 0.445 25 G N -0.443 108.364 108.800 0.011 0.000 2.422 25 G HA2 -0.135 3.813 3.960 -0.021 0.000 0.218 25 G HA3 -0.135 3.813 3.960 -0.021 0.000 0.218 25 G C 1.483 176.429 174.900 0.078 0.000 1.146 25 G CA 1.196 46.316 45.100 0.033 0.000 0.769 25 G HN 0.467 nan 8.290 nan 0.000 0.547 26 L N 0.748 121.994 121.223 0.038 0.000 2.056 26 L HA 0.020 4.348 4.340 -0.021 0.000 0.207 26 L C 2.949 179.909 176.870 0.150 0.000 1.078 26 L CA 1.282 56.169 54.840 0.080 0.000 0.749 26 L CB -0.471 41.582 42.059 -0.010 0.000 0.901 26 L HN 0.081 nan 8.230 nan 0.000 0.433 27 V N -0.080 119.883 119.914 0.081 0.000 2.255 27 V HA -0.334 3.773 4.120 -0.021 0.000 0.247 27 V C 2.310 178.457 176.094 0.088 0.000 1.051 27 V CA 2.110 64.451 62.300 0.069 0.000 1.018 27 V CB -0.811 31.032 31.823 0.034 0.000 0.641 27 V HN 0.451 nan 8.190 nan 0.000 0.445 28 D N -1.506 118.951 120.400 0.095 0.000 2.117 28 D HA -0.214 4.413 4.640 -0.021 0.000 0.197 28 D C 1.698 178.074 176.300 0.127 0.000 0.987 28 D CA 1.455 55.506 54.000 0.086 0.000 0.829 28 D CB -0.297 40.551 40.800 0.080 0.000 0.961 28 D HN 0.659 nan 8.370 nan 0.000 0.460 29 W N 1.557 122.872 121.300 0.026 0.000 2.381 29 W HA -0.127 4.519 4.660 -0.022 0.000 0.301 29 W C 2.326 178.929 176.519 0.141 0.000 1.205 29 W CA 1.288 58.696 57.345 0.105 0.000 1.285 29 W CB -0.142 29.376 29.460 0.097 0.000 1.133 29 W HN -0.024 nan 8.180 nan 0.000 0.521 30 Q N -0.000 119.954 119.800 0.257 0.000 2.079 30 Q HA -0.196 4.131 4.340 -0.021 0.000 0.200 30 Q C 2.200 178.156 176.000 -0.074 0.000 0.974 30 Q CA 2.034 57.871 55.803 0.058 0.000 0.840 30 Q CB -0.409 28.424 28.738 0.159 0.000 0.898 30 Q HN 0.411 nan 8.270 nan 0.000 0.430 31 I N 0.825 121.371 120.570 -0.039 0.000 2.202 31 I HA -0.284 3.873 4.170 -0.021 0.000 0.242 31 I C 2.517 178.546 176.117 -0.146 0.000 1.091 31 I CA 1.097 62.357 61.300 -0.066 0.000 1.368 31 I CB -0.282 37.702 38.000 -0.027 0.000 1.058 31 I HN 0.153 nan 8.210 nan 0.000 0.410 32 K N 0.412 120.679 120.400 -0.222 0.000 2.113 32 K HA -0.215 4.093 4.320 -0.021 0.000 0.208 32 K C 1.521 177.788 176.600 -0.554 0.000 1.047 32 K CA 1.540 57.589 56.287 -0.397 0.000 0.928 32 K CB -0.059 32.130 32.500 -0.518 0.000 0.716 32 K HN 0.428 nan 8.250 nan 0.000 0.446 33 H N -1.571 117.272 119.070 -0.378 0.000 2.505 33 H HA 0.190 4.733 4.556 -0.021 0.000 0.289 33 H C 0.594 175.746 175.328 -0.293 0.000 1.052 33 H CA 0.723 56.519 56.048 -0.419 0.000 1.156 33 H CB 1.117 30.407 29.762 -0.786 0.000 1.507 33 H HN 0.571 nan 8.280 nan 0.000 0.548 34 G N 0.497 109.202 108.800 -0.157 0.000 2.159 34 G HA2 -0.178 3.769 3.960 -0.021 0.000 0.170 34 G HA3 -0.178 3.769 3.960 -0.021 0.000 0.170 34 G C 0.487 175.250 174.900 -0.229 0.000 1.007 34 G CA -0.173 44.841 45.100 -0.144 0.000 0.672 34 G HN 0.598 nan 8.290 nan 0.000 0.507 35 A N -0.131 122.592 122.820 -0.161 0.000 2.540 35 A HA 0.517 4.824 4.320 -0.021 0.000 0.239 35 A C 0.823 178.355 177.584 -0.087 0.000 1.061 35 A CA 1.242 53.195 52.037 -0.141 0.000 0.758 35 A CB -0.032 18.937 19.000 -0.052 0.000 0.991 35 A HN 0.678 nan 8.150 nan 0.000 0.502 36 H N 1.171 120.266 119.070 0.041 0.000 2.575 36 H HA 0.387 4.930 4.556 -0.022 0.000 0.267 36 H C 1.047 176.408 175.328 0.055 0.000 0.966 36 H CA 0.335 56.411 56.048 0.046 0.000 1.165 36 H CB 0.636 30.435 29.762 0.061 0.000 1.433 36 H HN 0.891 nan 8.280 nan 0.000 0.544 37 G N 0.024 108.903 108.800 0.132 0.000 2.466 37 G HA2 0.446 4.394 3.960 -0.021 0.000 0.291 37 G HA3 0.446 4.394 3.960 -0.021 0.000 0.291 37 G C -2.075 172.843 174.900 0.030 0.000 1.460 37 G CA -0.907 44.247 45.100 0.090 0.000 0.791 37 G HN 0.021 nan 8.290 nan 0.000 0.505 38 L N 0.099 121.326 121.223 0.006 0.000 2.410 38 L HA 0.639 4.967 4.340 -0.021 0.000 0.270 38 L C -0.550 176.290 176.870 -0.050 0.000 0.983 38 L CA -1.151 53.677 54.840 -0.020 0.000 0.822 38 L CB 2.546 44.601 42.059 -0.008 0.000 1.285 38 L HN 0.318 nan 8.230 nan 0.000 0.409 39 V N 3.280 123.151 119.914 -0.070 0.000 2.266 39 V HA 0.280 4.388 4.120 -0.021 0.000 0.266 39 V C -2.146 173.893 176.094 -0.092 0.000 1.036 39 V CA -1.320 60.922 62.300 -0.097 0.000 0.828 39 V CB 0.818 32.563 31.823 -0.130 0.000 1.081 39 V HN 0.544 nan 8.190 nan 0.000 0.449 40 P HA 0.240 nan 4.420 nan 0.000 0.277 40 P C 0.510 177.723 177.300 -0.147 0.000 1.240 40 P CA 0.410 63.448 63.100 -0.103 0.000 0.798 40 P CB 1.748 33.400 31.700 -0.081 0.000 0.979 41 V N -2.404 117.392 119.914 -0.197 0.000 5.487 41 V HA -0.193 3.914 4.120 -0.021 0.000 0.302 41 V C 0.336 176.299 176.094 -0.218 0.000 0.511 41 V CA 1.129 63.241 62.300 -0.313 0.000 0.684 41 V CB -2.593 28.823 31.823 -0.678 0.000 0.458 41 V HN 0.897 nan 8.190 nan 0.000 1.195 42 G N 0.723 109.459 108.800 -0.107 0.000 2.606 42 G HA2 0.548 4.496 3.960 -0.021 0.000 0.262 42 G HA3 0.548 4.496 3.960 -0.021 0.000 0.262 42 G C 0.961 175.863 174.900 0.003 0.000 1.394 42 G CA 0.280 45.374 45.100 -0.010 0.000 1.044 42 G HN 1.549 nan 8.290 nan 0.000 0.553 43 T N -3.233 111.363 114.554 0.070 0.000 2.995 43 T HA -0.085 4.253 4.350 -0.021 0.000 0.269 43 T C 2.074 176.783 174.700 0.016 0.000 1.091 43 T CA 1.998 64.116 62.100 0.030 0.000 1.128 43 T CB -0.495 68.388 68.868 0.024 0.000 0.891 43 T HN 0.276 nan 8.240 nan 0.000 0.492 44 T N 1.464 116.029 114.554 0.018 0.000 2.915 44 T HA 0.094 4.432 4.350 -0.021 0.000 0.269 44 T C 1.962 176.634 174.700 -0.047 0.000 1.071 44 T CA 1.119 63.213 62.100 -0.010 0.000 1.132 44 T CB -0.660 68.200 68.868 -0.013 0.000 0.878 44 T HN 0.629 nan 8.240 nan 0.000 0.479 45 G N 0.502 109.264 108.800 -0.063 0.000 3.181 45 G HA2 0.167 4.114 3.960 -0.021 0.000 0.219 45 G HA3 0.167 4.114 3.960 -0.021 0.000 0.219 45 G C 0.120 174.980 174.900 -0.068 0.000 1.182 45 G CA -0.252 44.787 45.100 -0.102 0.000 0.791 45 G HN 0.566 nan 8.290 nan 0.000 0.537 46 E N -0.170 120.020 120.200 -0.016 0.000 2.513 46 E HA -0.285 4.053 4.350 -0.021 0.000 0.257 46 E C 1.885 178.498 176.600 0.022 0.000 1.098 46 E CA 0.253 56.677 56.400 0.040 0.000 0.752 46 E CB -1.593 28.200 29.700 0.155 0.000 1.324 46 E HN 0.639 nan 8.360 nan 0.000 0.403 47 S N -0.941 114.738 115.700 -0.035 0.000 2.392 47 S HA -0.178 4.280 4.470 -0.021 0.000 0.232 47 S C -0.619 173.999 174.600 0.030 0.000 1.041 47 S CA 1.399 59.570 58.200 -0.048 0.000 1.026 47 S CB -0.826 62.336 63.200 -0.063 0.000 0.845 47 S HN 0.208 nan 8.310 nan 0.000 0.465 48 P HA 0.010 nan 4.420 nan 0.000 0.220 48 P C 1.369 178.693 177.300 0.040 0.000 1.148 48 P CA 1.645 64.764 63.100 0.031 0.000 0.803 48 P CB -0.349 31.337 31.700 -0.024 0.000 0.782 49 T N -5.029 109.547 114.554 0.036 0.000 3.092 49 T HA 0.253 4.591 4.350 -0.021 0.000 0.258 49 T C 0.458 175.179 174.700 0.035 0.000 1.031 49 T CA -0.199 61.913 62.100 0.020 0.000 0.925 49 T CB -0.521 68.339 68.868 -0.014 0.000 1.036 49 T HN -0.092 nan 8.240 nan 0.000 0.544 50 L N 3.342 124.610 121.223 0.075 0.000 2.371 50 L HA 0.417 4.744 4.340 -0.021 0.000 0.272 50 L C 1.185 178.116 176.870 0.102 0.000 1.124 50 L CA -0.897 53.999 54.840 0.094 0.000 0.816 50 L CB 1.062 43.171 42.059 0.084 0.000 1.129 50 L HN 0.315 nan 8.230 nan 0.000 0.448 51 T N -2.055 112.552 114.554 0.090 0.000 2.813 51 T HA 0.008 4.345 4.350 -0.021 0.000 0.297 51 T C 0.958 175.748 174.700 0.150 0.000 1.036 51 T CA -0.431 61.727 62.100 0.097 0.000 1.044 51 T CB 1.134 70.040 68.868 0.063 0.000 0.993 51 T HN 0.761 nan 8.240 nan 0.000 0.535 52 E N -0.039 120.256 120.200 0.159 0.000 2.085 52 E HA -0.234 4.104 4.350 -0.021 0.000 0.194 52 E C 2.029 178.709 176.600 0.133 0.000 0.994 52 E CA 1.204 57.732 56.400 0.213 0.000 0.801 52 E CB -0.079 29.687 29.700 0.111 0.000 0.743 52 E HN 0.785 nan 8.360 nan 0.000 0.453 53 E N 0.825 121.069 120.200 0.072 0.000 2.058 53 E HA -0.257 4.081 4.350 -0.021 0.000 0.194 53 E C 1.788 178.414 176.600 0.044 0.000 0.997 53 E CA 1.558 57.980 56.400 0.037 0.000 0.801 53 E CB -0.012 29.707 29.700 0.032 0.000 0.746 53 E HN 0.409 nan 8.360 nan 0.000 0.450 54 E N -0.869 119.375 120.200 0.072 0.000 2.072 54 E HA -0.188 4.149 4.350 -0.021 0.000 0.191 54 E C 2.145 178.788 176.600 0.071 0.000 0.985 54 E CA 1.091 57.535 56.400 0.073 0.000 0.801 54 E CB -0.304 29.452 29.700 0.093 0.000 0.750 54 E HN 0.463 nan 8.360 nan 0.000 0.452 55 H N 1.123 120.176 119.070 -0.029 0.000 2.289 55 H HA -0.136 4.409 4.556 -0.018 0.000 0.296 55 H C 1.881 177.141 175.328 -0.115 0.000 1.091 55 H CA 1.978 57.964 56.048 -0.103 0.000 1.274 55 H CB 0.271 29.906 29.762 -0.211 0.000 1.364 55 H HN -0.070 nan 8.280 nan 0.000 0.490 56 K N -0.127 120.300 120.400 0.044 0.000 2.057 56 K HA -0.149 4.159 4.320 -0.021 0.000 0.206 56 K C 2.479 179.027 176.600 -0.086 0.000 1.050 56 K CA 1.218 57.285 56.287 -0.368 0.000 0.935 56 K CB -0.072 31.875 32.500 -0.921 0.000 0.715 56 K HN 0.243 nan 8.250 nan 0.000 0.439 57 R N 1.048 121.541 120.500 -0.011 0.000 2.075 57 R HA -0.110 4.218 4.340 -0.021 0.000 0.232 57 R C 2.082 178.417 176.300 0.057 0.000 1.126 57 R CA 1.067 57.200 56.100 0.053 0.000 0.963 57 R CB -0.165 30.159 30.300 0.040 0.000 0.858 57 R HN -0.041 nan 8.270 nan 0.000 0.435 58 V N 0.216 120.145 119.914 0.024 0.000 2.295 58 V HA -0.236 3.872 4.120 -0.021 0.000 0.246 58 V C 2.352 178.455 176.094 0.015 0.000 1.049 58 V CA 1.722 64.017 62.300 -0.009 0.000 1.024 58 V CB -0.277 31.503 31.823 -0.071 0.000 0.648 58 V HN 0.205 nan 8.190 nan 0.000 0.447 59 V N 0.363 120.311 119.914 0.057 0.000 2.287 59 V HA -0.300 3.808 4.120 -0.021 0.000 0.248 59 V C 2.726 178.895 176.094 0.126 0.000 1.053 59 V CA 2.191 64.555 62.300 0.107 0.000 1.027 59 V CB -1.227 30.727 31.823 0.219 0.000 0.646 59 V HN 0.571 nan 8.190 nan 0.000 0.447 60 A N -0.323 122.614 122.820 0.196 0.000 1.908 60 A HA -0.172 4.136 4.320 -0.021 0.000 0.218 60 A C 2.213 179.840 177.584 0.072 0.000 1.181 60 A CA 1.941 54.060 52.037 0.137 0.000 0.627 60 A CB -0.561 18.551 19.000 0.187 0.000 0.818 60 A HN 0.515 nan 8.150 nan 0.000 0.445 61 L N -0.747 120.512 121.223 0.060 0.000 2.093 61 L HA -0.130 4.198 4.340 -0.021 0.000 0.208 61 L C 2.486 179.369 176.870 0.021 0.000 1.085 61 L CA 0.837 55.697 54.840 0.033 0.000 0.755 61 L CB -0.458 41.614 42.059 0.021 0.000 0.904 61 L HN 0.241 nan 8.230 nan 0.000 0.435 62 V N -0.065 119.859 119.914 0.018 0.000 2.379 62 V HA -0.231 3.877 4.120 -0.021 0.000 0.245 62 V C 2.736 178.839 176.094 0.016 0.000 1.044 62 V CA 1.704 64.009 62.300 0.009 0.000 1.036 62 V CB -0.732 31.088 31.823 -0.005 0.000 0.664 62 V HN 0.454 nan 8.190 nan 0.000 0.453 63 A N 0.126 122.959 122.820 0.023 0.000 1.902 63 A HA -0.272 4.036 4.320 -0.021 0.000 0.217 63 A C 2.183 179.778 177.584 0.018 0.000 1.181 63 A CA 2.175 54.224 52.037 0.021 0.000 0.623 63 A CB -0.507 18.505 19.000 0.020 0.000 0.818 63 A HN 0.587 nan 8.150 nan 0.000 0.443 64 E N -0.354 119.858 120.200 0.020 0.000 2.031 64 E HA -0.253 4.085 4.350 -0.021 0.000 0.193 64 E C 2.139 178.749 176.600 0.016 0.000 0.994 64 E CA 1.943 58.353 56.400 0.017 0.000 0.800 64 E CB -0.328 29.384 29.700 0.020 0.000 0.752 64 E HN 0.547 nan 8.360 nan 0.000 0.447 65 Q N -0.229 119.580 119.800 0.016 0.000 2.167 65 Q HA 0.077 4.405 4.340 -0.021 0.000 0.202 65 Q C 1.899 177.909 176.000 0.016 0.000 0.970 65 Q CA 1.671 57.483 55.803 0.016 0.000 0.855 65 Q CB -0.523 28.225 28.738 0.016 0.000 0.911 65 Q HN 0.362 nan 8.270 nan 0.000 0.438 66 A N 0.031 122.860 122.820 0.017 0.000 1.972 66 A HA -0.203 4.104 4.320 -0.021 0.000 0.219 66 A C 0.714 178.307 177.584 0.015 0.000 1.169 66 A CA 1.265 53.312 52.037 0.017 0.000 0.635 66 A CB -0.333 18.679 19.000 0.020 0.000 0.810 66 A HN 0.562 nan 8.150 nan 0.000 0.446 67 Q N -2.908 116.900 119.800 0.014 0.000 2.457 67 Q HA -0.227 4.101 4.340 -0.021 0.000 0.283 67 Q C 0.792 176.799 176.000 0.012 0.000 1.234 67 Q CA 0.657 56.467 55.803 0.012 0.000 0.877 67 Q CB -2.403 26.341 28.738 0.009 0.000 1.250 67 Q HN 1.744 nan 8.270 nan 0.000 0.481 68 G N -0.661 108.149 108.800 0.017 0.000 2.175 68 G HA2 -0.412 3.536 3.960 -0.021 0.000 0.265 68 G HA3 -0.412 3.536 3.960 -0.021 0.000 0.265 68 G C 0.733 175.645 174.900 0.021 0.000 0.979 68 G CA 0.760 45.872 45.100 0.020 0.000 0.663 68 G HN 0.488 nan 8.290 nan 0.000 0.533 69 R N -0.568 119.944 120.500 0.019 0.000 2.115 69 R HA 0.262 4.590 4.340 -0.021 0.000 0.230 69 R C 1.370 177.688 176.300 0.030 0.000 1.111 69 R CA 1.682 57.792 56.100 0.017 0.000 0.976 69 R CB -0.014 30.291 30.300 0.010 0.000 0.870 69 R HN 0.961 nan 8.270 nan 0.000 0.445 70 V N -2.670 117.269 119.914 0.041 0.000 3.114 70 V HA 0.510 4.618 4.120 -0.021 0.000 0.308 70 V C -2.764 173.376 176.094 0.077 0.000 1.168 70 V CA -2.924 59.414 62.300 0.063 0.000 1.015 70 V CB 2.296 34.160 31.823 0.068 0.000 1.050 70 V HN -0.128 nan 8.190 nan 0.000 0.433 71 P HA 0.292 nan 4.420 nan 0.000 0.271 71 P C -0.727 176.626 177.300 0.089 0.000 1.218 71 P CA 0.034 63.228 63.100 0.157 0.000 0.780 71 P CB 1.255 33.158 31.700 0.339 0.000 0.901 72 V N 4.768 124.718 119.914 0.060 0.000 2.378 72 V HA 0.326 4.434 4.120 -0.021 0.000 0.288 72 V C 0.436 176.506 176.094 -0.039 0.000 1.016 72 V CA -0.443 61.861 62.300 0.006 0.000 0.840 72 V CB 1.087 32.918 31.823 0.014 0.000 0.994 72 V HN 0.378 nan 8.190 nan 0.000 0.431 73 I N 4.703 125.209 120.570 -0.107 0.000 2.359 73 I HA 0.582 4.739 4.170 -0.021 0.000 0.284 73 I C 0.632 176.689 176.117 -0.101 0.000 1.018 73 I CA -0.375 60.819 61.300 -0.176 0.000 1.173 73 I CB 1.496 39.294 38.000 -0.337 0.000 1.326 73 I HN 0.645 nan 8.210 nan 0.000 0.462 74 A N 4.888 127.683 122.820 -0.041 0.000 2.363 74 A HA 0.613 4.920 4.320 -0.021 0.000 0.270 74 A C 0.711 178.313 177.584 0.030 0.000 1.121 74 A CA -0.332 51.710 52.037 0.008 0.000 0.800 74 A CB 0.396 19.444 19.000 0.079 0.000 1.052 74 A HN 0.810 nan 8.150 nan 0.000 0.493 75 G N 0.595 109.402 108.800 0.011 0.000 2.340 75 G HA2 0.507 4.455 3.960 -0.021 0.000 0.245 75 G HA3 0.507 4.455 3.960 -0.021 0.000 0.245 75 G C 0.352 175.378 174.900 0.210 0.000 1.294 75 G CA 0.444 45.584 45.100 0.066 0.000 0.896 75 G HN 1.710 nan 8.290 nan 0.000 0.522 76 A N 2.719 125.680 122.820 0.235 0.000 3.176 76 A HA 0.679 4.986 4.320 -0.021 0.000 0.265 76 A C 0.749 178.539 177.584 0.344 0.000 0.936 76 A CA 0.128 52.346 52.037 0.302 0.000 1.033 76 A CB 0.173 19.342 19.000 0.281 0.000 1.158 76 A HN 1.177 nan 8.150 nan 0.000 0.485 77 G N -0.098 108.899 108.800 0.330 0.000 2.395 77 G HA2 0.531 4.479 3.960 -0.021 0.000 0.283 77 G HA3 0.531 4.479 3.960 -0.021 0.000 0.283 77 G C -0.187 174.962 174.900 0.415 0.000 1.178 77 G CA 0.261 45.579 45.100 0.363 0.000 0.837 77 G HN 0.886 nan 8.290 nan 0.000 0.518 78 S N -0.694 115.241 115.700 0.392 0.000 2.597 78 S HA 0.170 4.628 4.470 -0.021 0.000 0.274 78 S C 0.569 175.187 174.600 0.030 0.000 1.132 78 S CA -0.275 58.114 58.200 0.315 0.000 0.835 78 S CB 0.689 64.039 63.200 0.251 0.000 1.092 78 S HN 0.883 nan 8.310 nan 0.000 0.457 79 N N 1.470 119.940 118.700 -0.383 0.000 2.398 79 N HA 0.014 4.742 4.740 -0.021 0.000 0.188 79 N C -0.013 175.422 175.510 -0.126 0.000 1.122 79 N CA -0.195 52.557 53.050 -0.498 0.000 0.866 79 N CB -0.045 37.901 38.487 -0.901 0.000 0.970 79 N HN 0.307 nan 8.380 nan 0.000 0.462 80 N N 1.344 120.023 118.700 -0.035 0.000 2.479 80 N HA 0.234 4.962 4.740 -0.021 0.000 0.261 80 N C -1.889 173.538 175.510 -0.137 0.000 0.979 80 N CA -2.580 50.436 53.050 -0.057 0.000 0.930 80 N CB 1.742 40.195 38.487 -0.056 0.000 1.172 80 N HN -0.129 nan 8.380 nan 0.000 0.499 81 P HA -0.123 nan 4.420 nan 0.000 0.220 81 P C 1.250 178.349 177.300 -0.336 0.000 1.148 81 P CA 0.656 63.348 63.100 -0.679 0.000 0.803 81 P CB 0.551 31.777 31.700 -0.790 0.000 0.782 82 V N 1.001 120.784 119.914 -0.219 0.000 2.343 82 V HA -0.221 3.887 4.120 -0.021 0.000 0.247 82 V C 2.774 178.757 176.094 -0.184 0.000 1.051 82 V CA 2.134 64.334 62.300 -0.166 0.000 1.036 82 V CB -1.246 30.501 31.823 -0.125 0.000 0.654 82 V HN 0.203 nan 8.190 nan 0.000 0.451 83 E N 0.284 120.370 120.200 -0.190 0.000 2.072 83 E HA -0.185 4.152 4.350 -0.021 0.000 0.191 83 E C 2.254 178.665 176.600 -0.314 0.000 0.985 83 E CA 1.203 57.434 56.400 -0.281 0.000 0.801 83 E CB -0.251 29.331 29.700 -0.197 0.000 0.750 83 E HN 0.538 nan 8.360 nan 0.000 0.452 84 A N 0.655 123.405 122.820 -0.117 0.000 1.908 84 A HA -0.168 4.139 4.320 -0.021 0.000 0.218 84 A C 2.415 179.991 177.584 -0.013 0.000 1.181 84 A CA 1.566 53.624 52.037 0.034 0.000 0.627 84 A CB -0.802 18.236 19.000 0.064 0.000 0.818 84 A HN 0.245 nan 8.150 nan 0.000 0.445 85 V N 0.009 119.863 119.914 -0.100 0.000 2.332 85 V HA -0.296 3.812 4.120 -0.021 0.000 0.248 85 V C 2.681 178.734 176.094 -0.068 0.000 1.055 85 V CA 2.318 64.575 62.300 -0.070 0.000 1.038 85 V CB -0.784 30.983 31.823 -0.093 0.000 0.651 85 V HN 0.540 nan 8.190 nan 0.000 0.450 86 R N -1.239 119.164 120.500 -0.161 0.000 2.073 86 R HA -0.168 4.160 4.340 -0.021 0.000 0.234 86 R C 2.322 178.561 176.300 -0.101 0.000 1.134 86 R CA 2.077 58.070 56.100 -0.179 0.000 0.952 86 R CB -0.548 29.566 30.300 -0.311 0.000 0.850 86 R HN 0.576 nan 8.270 nan 0.000 0.433 87 Y N 0.286 120.544 120.300 -0.070 0.000 2.181 87 Y HA -0.231 4.300 4.550 -0.030 0.000 0.288 87 Y C 2.641 178.570 175.900 0.049 0.000 1.146 87 Y CA 0.602 58.645 58.100 -0.094 0.000 1.164 87 Y CB -0.176 38.151 38.460 -0.222 0.000 0.982 87 Y HN 0.178 nan 8.280 nan 0.000 0.515 88 A N -0.011 122.929 122.820 0.201 0.000 1.930 88 A HA -0.218 4.089 4.320 -0.021 0.000 0.217 88 A C 2.029 179.676 177.584 0.106 0.000 1.175 88 A CA 1.534 53.661 52.037 0.151 0.000 0.627 88 A CB -0.603 18.467 19.000 0.117 0.000 0.815 88 A HN 0.495 nan 8.150 nan 0.000 0.443 89 Q N -1.386 118.462 119.800 0.080 0.000 2.079 89 Q HA -0.193 4.134 4.340 -0.021 0.000 0.200 89 Q C 2.178 178.218 176.000 0.066 0.000 0.974 89 Q CA 1.444 57.277 55.803 0.050 0.000 0.840 89 Q CB -0.341 28.413 28.738 0.027 0.000 0.898 89 Q HN 0.904 nan 8.270 nan 0.000 0.430 90 H N 0.403 119.501 119.070 0.046 0.000 2.321 90 H HA -0.059 4.482 4.556 -0.025 0.000 0.300 90 H C 1.867 177.238 175.328 0.073 0.000 1.087 90 H CA 1.586 57.671 56.048 0.061 0.000 1.319 90 H CB 0.067 29.881 29.762 0.086 0.000 1.379 90 H HN 0.243 nan 8.280 nan 0.000 0.501 91 A N 1.141 124.052 122.820 0.151 0.000 1.917 91 A HA -0.280 4.028 4.320 -0.021 0.000 0.219 91 A C 2.543 180.102 177.584 -0.041 0.000 1.182 91 A CA 2.165 54.255 52.037 0.087 0.000 0.633 91 A CB -0.967 18.128 19.000 0.159 0.000 0.819 91 A HN 0.694 nan 8.150 nan 0.000 0.448 92 Q N -0.226 119.560 119.800 -0.024 0.000 2.050 92 Q HA -0.276 4.051 4.340 -0.021 0.000 0.202 92 Q C 2.338 178.294 176.000 -0.073 0.000 0.980 92 Q CA 1.924 57.708 55.803 -0.031 0.000 0.840 92 Q CB -0.299 28.432 28.738 -0.011 0.000 0.898 92 Q HN 0.903 nan 8.270 nan 0.000 0.424 93 Q N -0.941 118.787 119.800 -0.119 0.000 2.224 93 Q HA -0.081 4.247 4.340 -0.021 0.000 0.203 93 Q C 1.541 177.439 176.000 -0.170 0.000 0.970 93 Q CA 1.258 56.984 55.803 -0.129 0.000 0.865 93 Q CB -0.214 28.456 28.738 -0.113 0.000 0.922 93 Q HN 0.369 nan 8.270 nan 0.000 0.445 94 A N 0.837 123.490 122.820 -0.279 0.000 2.208 94 A HA 0.385 4.693 4.320 -0.021 0.000 0.209 94 A C 1.568 179.102 177.584 -0.082 0.000 1.161 94 A CA 0.675 52.583 52.037 -0.214 0.000 0.782 94 A CB -0.265 18.548 19.000 -0.311 0.000 0.816 94 A HN 0.703 nan 8.150 nan 0.000 0.477 95 G N -1.897 106.865 108.800 -0.063 0.000 2.131 95 G HA2 0.135 4.083 3.960 -0.021 0.000 0.223 95 G HA3 0.135 4.083 3.960 -0.021 0.000 0.223 95 G C 0.399 175.298 174.900 -0.001 0.000 0.990 95 G CA 0.204 45.291 45.100 -0.022 0.000 0.671 95 G HN 1.516 nan 8.290 nan 0.000 0.521 96 A N -0.091 122.729 122.820 -0.001 0.000 2.466 96 A HA 0.528 4.836 4.320 -0.021 0.000 0.238 96 A C 1.185 178.788 177.584 0.033 0.000 1.074 96 A CA 0.813 52.862 52.037 0.019 0.000 0.774 96 A CB 0.326 19.341 19.000 0.025 0.000 1.015 96 A HN 0.254 nan 8.150 nan 0.000 0.498 97 D N 0.167 120.599 120.400 0.053 0.000 2.305 97 D HA 0.343 4.971 4.640 -0.021 0.000 0.206 97 D C 0.611 176.988 176.300 0.128 0.000 0.974 97 D CA 1.553 55.618 54.000 0.110 0.000 0.871 97 D CB 0.358 41.270 40.800 0.188 0.000 0.947 97 D HN 0.730 nan 8.370 nan 0.000 0.516 98 A N 0.189 123.027 122.820 0.029 0.000 2.540 98 A HA 0.531 4.839 4.320 -0.021 0.000 0.291 98 A C -1.266 176.285 177.584 -0.054 0.000 1.083 98 A CA -0.677 51.345 52.037 -0.025 0.000 0.650 98 A CB 1.209 20.090 19.000 -0.197 0.000 1.292 98 A HN -0.031 nan 8.150 nan 0.000 0.435 99 V N -1.677 118.216 119.914 -0.035 0.000 2.864 99 V HA 0.903 5.010 4.120 -0.021 0.000 0.314 99 V C -0.849 175.233 176.094 -0.020 0.000 1.073 99 V CA -0.864 61.438 62.300 0.003 0.000 0.956 99 V CB 1.533 33.408 31.823 0.086 0.000 1.023 99 V HN 1.489 nan 8.190 nan 0.000 0.435 100 L N 3.482 124.708 121.223 0.005 0.000 2.305 100 L HA 0.817 5.144 4.340 -0.021 0.000 0.284 100 L C -0.655 176.316 176.870 0.168 0.000 1.013 100 L CA 0.141 54.986 54.840 0.008 0.000 0.819 100 L CB 0.925 42.926 42.059 -0.098 0.000 1.227 100 L HN 0.958 nan 8.230 nan 0.000 0.417 101 C N 5.043 124.502 119.300 0.266 0.000 2.344 101 C HA 0.570 5.018 4.460 -0.021 0.000 0.326 101 C C 0.130 175.451 174.990 0.552 0.000 1.201 101 C CA -1.013 58.262 59.018 0.428 0.000 1.410 101 C CB 0.951 29.012 27.740 0.535 0.000 2.070 101 C HN 0.690 nan 8.230 nan 0.000 0.445 102 V N 3.577 123.762 119.914 0.451 0.000 2.904 102 V HA 0.888 4.995 4.120 -0.021 0.000 0.305 102 V C 0.289 176.442 176.094 0.099 0.000 1.067 102 V CA 0.246 62.726 62.300 0.300 0.000 1.044 102 V CB 1.773 33.652 31.823 0.092 0.000 1.050 102 V HN 1.074 nan 8.190 nan 0.000 0.475 103 A N 3.238 126.000 122.820 -0.097 0.000 2.556 103 A HA 0.749 5.056 4.320 -0.021 0.000 0.294 103 A C 0.676 178.086 177.584 -0.291 0.000 1.091 103 A CA 0.020 51.713 52.037 -0.575 0.000 0.704 103 A CB 1.417 19.506 19.000 -1.517 0.000 1.300 103 A HN 2.295 nan 8.150 nan 0.000 0.406 104 G N -0.810 107.772 108.800 -0.364 0.000 2.184 104 G HA2 -0.209 3.739 3.960 -0.021 0.000 0.264 104 G HA3 -0.209 3.739 3.960 -0.021 0.000 0.264 104 G C 0.188 175.023 174.900 -0.109 0.000 0.975 104 G CA 0.951 45.925 45.100 -0.210 0.000 0.642 104 G HN 2.194 nan 8.290 nan 0.000 0.536 105 Y N -1.934 118.365 120.300 -0.001 0.000 2.497 105 Y HA 0.402 4.939 4.550 -0.023 0.000 0.334 105 Y C 1.306 177.296 175.900 0.150 0.000 1.199 105 Y CA -0.605 57.527 58.100 0.053 0.000 1.425 105 Y CB 0.339 38.821 38.460 0.037 0.000 1.291 105 Y HN 0.915 nan 8.280 nan 0.000 0.562 106 Y N 1.978 122.366 120.300 0.147 0.000 2.736 106 Y HA -0.482 4.055 4.550 -0.023 0.000 0.480 106 Y C 1.582 177.493 175.900 0.017 0.000 1.192 106 Y CA 2.503 60.658 58.100 0.092 0.000 2.762 106 Y CB -1.794 36.756 38.460 0.150 0.000 1.005 106 Y HN 0.807 nan 8.280 nan 0.000 0.560 107 N N 1.734 120.363 118.700 -0.117 0.000 2.396 107 N HA -0.098 4.629 4.740 -0.021 0.000 0.180 107 N C 0.855 176.288 175.510 -0.129 0.000 1.028 107 N CA 1.456 54.394 53.050 -0.186 0.000 0.893 107 N CB -0.410 38.001 38.487 -0.127 0.000 0.967 107 N HN 0.607 nan 8.380 nan 0.000 0.440 108 R N 0.264 120.717 120.500 -0.077 0.000 3.152 108 R HA -0.101 4.227 4.340 -0.021 0.000 0.252 108 R C -2.223 174.053 176.300 -0.039 0.000 0.930 108 R CA 0.203 56.278 56.100 -0.043 0.000 0.642 108 R CB -1.266 29.010 30.300 -0.040 0.000 1.205 108 R HN 0.399 nan 8.270 nan 0.000 0.452 109 P HA 0.097 nan 4.420 nan 0.000 0.275 109 P C -0.091 177.210 177.300 0.001 0.000 1.266 109 P CA -0.303 62.783 63.100 -0.022 0.000 0.793 109 P CB 0.778 32.462 31.700 -0.026 0.000 1.074 110 S N 0.030 115.737 115.700 0.012 0.000 2.617 110 S HA 0.017 4.474 4.470 -0.021 0.000 0.259 110 S C 1.406 176.037 174.600 0.051 0.000 1.301 110 S CA -0.426 57.790 58.200 0.027 0.000 0.984 110 S CB 0.143 63.358 63.200 0.025 0.000 0.954 110 S HN 0.397 nan 8.310 nan 0.000 0.572 111 Q N 0.403 120.239 119.800 0.060 0.000 2.135 111 Q HA -0.160 4.167 4.340 -0.021 0.000 0.204 111 Q C 2.050 178.126 176.000 0.127 0.000 0.981 111 Q CA 2.012 57.870 55.803 0.091 0.000 0.856 111 Q CB -0.693 28.086 28.738 0.069 0.000 0.902 111 Q HN 0.947 nan 8.270 nan 0.000 0.425 112 E N 0.287 120.545 120.200 0.096 0.000 2.077 112 E HA -0.115 4.223 4.350 -0.021 0.000 0.193 112 E C 1.972 178.667 176.600 0.159 0.000 0.989 112 E CA 1.538 58.014 56.400 0.125 0.000 0.800 112 E CB -0.671 29.072 29.700 0.071 0.000 0.746 112 E HN 0.360 nan 8.360 nan 0.000 0.452 113 G N 0.669 109.528 108.800 0.098 0.000 2.418 113 G HA2 -0.222 3.726 3.960 -0.021 0.000 0.217 113 G HA3 -0.222 3.726 3.960 -0.021 0.000 0.217 113 G C 1.606 176.550 174.900 0.073 0.000 1.158 113 G CA 0.952 46.094 45.100 0.071 0.000 0.771 113 G HN 0.299 nan 8.290 nan 0.000 0.545 114 L N -0.971 120.302 121.223 0.083 0.000 2.012 114 L HA -0.119 4.209 4.340 -0.021 0.000 0.210 114 L C 2.576 179.569 176.870 0.205 0.000 1.073 114 L CA 1.526 56.406 54.840 0.067 0.000 0.748 114 L CB -0.616 41.541 42.059 0.163 0.000 0.891 114 L HN 0.290 nan 8.230 nan 0.000 0.431 115 Y N 0.814 121.224 120.300 0.183 0.000 2.128 115 Y HA -0.315 4.232 4.550 -0.005 0.000 0.284 115 Y C 2.813 178.819 175.900 0.176 0.000 1.154 115 Y CA 1.705 59.933 58.100 0.213 0.000 1.149 115 Y CB -0.170 38.366 38.460 0.126 0.000 0.976 115 Y HN 0.175 nan 8.280 nan 0.000 0.505 116 Q N -0.827 119.031 119.800 0.096 0.000 2.124 116 Q HA -0.248 4.080 4.340 -0.021 0.000 0.202 116 Q C 2.180 178.150 176.000 -0.050 0.000 0.977 116 Q CA 1.998 57.796 55.803 -0.010 0.000 0.850 116 Q CB -0.825 27.955 28.738 0.070 0.000 0.901 116 Q HN 0.782 nan 8.270 nan 0.000 0.429 117 H N -0.307 118.664 119.070 -0.164 0.000 2.267 117 H HA -0.155 4.391 4.556 -0.017 0.000 0.297 117 H C 1.632 176.804 175.328 -0.260 0.000 1.080 117 H CA 1.866 57.754 56.048 -0.266 0.000 1.278 117 H CB -0.056 29.447 29.762 -0.432 0.000 1.365 117 H HN 0.112 nan 8.280 nan 0.000 0.489 118 F N 0.960 121.020 119.950 0.183 0.000 2.171 118 F HA -0.071 4.433 4.527 -0.038 0.000 0.300 118 F C 2.666 178.444 175.800 -0.035 0.000 1.090 118 F CA 1.414 59.477 58.000 0.104 0.000 1.293 118 F CB -0.418 38.606 39.000 0.041 0.000 1.013 118 F HN 0.161 nan 8.300 nan 0.000 0.486 119 K N 0.150 120.505 120.400 -0.075 0.000 2.097 119 K HA -0.213 4.094 4.320 -0.021 0.000 0.206 119 K C 2.219 178.824 176.600 0.009 0.000 1.049 119 K CA 1.284 57.485 56.287 -0.143 0.000 0.933 119 K CB -0.222 32.053 32.500 -0.374 0.000 0.717 119 K HN 0.227 nan 8.250 nan 0.000 0.442 120 M N 0.270 119.850 119.600 -0.033 0.000 2.086 120 M HA -0.180 4.287 4.480 -0.021 0.000 0.261 120 M C 1.791 178.086 176.300 -0.008 0.000 1.067 120 M CA 1.475 56.750 55.300 -0.042 0.000 1.116 120 M CB 0.119 32.647 32.600 -0.122 0.000 1.348 120 M HN 0.014 nan 8.290 nan 0.000 0.407 121 V N -0.463 119.460 119.914 0.015 0.000 2.307 121 V HA -0.313 3.794 4.120 -0.021 0.000 0.245 121 V C 2.508 178.666 176.094 0.106 0.000 1.045 121 V CA 2.191 64.528 62.300 0.061 0.000 1.024 121 V CB -1.372 30.532 31.823 0.136 0.000 0.651 121 V HN 0.600 nan 8.190 nan 0.000 0.449 122 H N 0.780 119.889 119.070 0.064 0.000 2.289 122 H HA -0.219 4.353 4.556 0.028 0.000 0.296 122 H C 1.919 177.267 175.328 0.034 0.000 1.091 122 H CA 2.300 58.382 56.048 0.057 0.000 1.274 122 H CB -0.132 29.662 29.762 0.053 0.000 1.364 122 H HN 0.392 nan 8.280 nan 0.000 0.490 123 D N 0.104 120.580 120.400 0.126 0.000 2.312 123 D HA 0.007 4.634 4.640 -0.021 0.000 0.211 123 D C 1.842 178.135 176.300 -0.010 0.000 0.964 123 D CA 0.888 54.926 54.000 0.063 0.000 0.877 123 D CB -0.171 40.691 40.800 0.104 0.000 0.924 123 D HN 0.484 nan 8.370 nan 0.000 0.515 124 A N 0.314 123.126 122.820 -0.014 0.000 2.195 124 A HA 0.236 4.543 4.320 -0.021 0.000 0.210 124 A C 1.117 178.684 177.584 -0.029 0.000 1.165 124 A CA 0.010 52.035 52.037 -0.020 0.000 0.806 124 A CB -0.199 18.790 19.000 -0.018 0.000 0.847 124 A HN 0.335 nan 8.150 nan 0.000 0.482 125 I N -6.087 114.452 120.570 -0.051 0.000 3.145 125 I HA 0.524 4.681 4.170 -0.021 0.000 0.313 125 I C -0.822 175.245 176.117 -0.083 0.000 1.122 125 I CA -0.868 60.404 61.300 -0.047 0.000 0.987 125 I CB 1.703 39.693 38.000 -0.017 0.000 1.236 125 I HN -0.169 nan 8.210 nan 0.000 0.453 126 D N 1.995 122.363 120.400 -0.053 0.000 2.417 126 D HA 0.236 4.864 4.640 -0.021 0.000 0.207 126 D C 0.676 176.957 176.300 -0.032 0.000 1.075 126 D CA 0.443 54.412 54.000 -0.052 0.000 0.851 126 D CB 1.099 41.882 40.800 -0.029 0.000 0.976 126 D HN 0.564 nan 8.370 nan 0.000 0.505 127 I N -0.428 120.134 120.570 -0.013 0.000 2.612 127 I HA 0.401 4.559 4.170 -0.021 0.000 0.295 127 I C -2.511 173.623 176.117 0.029 0.000 1.011 127 I CA -2.093 59.220 61.300 0.021 0.000 1.326 127 I CB 0.879 38.899 38.000 0.035 0.000 1.427 127 I HN -0.359 nan 8.210 nan 0.000 0.537 128 P HA 0.363 nan 4.420 nan 0.000 0.274 128 P C -0.825 176.518 177.300 0.072 0.000 1.246 128 P CA -0.110 63.046 63.100 0.094 0.000 0.795 128 P CB 1.147 32.944 31.700 0.161 0.000 1.006 129 I N 1.052 121.668 120.570 0.076 0.000 2.465 129 I HA 0.327 4.485 4.170 -0.021 0.000 0.291 129 I C 0.014 176.113 176.117 -0.030 0.000 1.014 129 I CA -0.976 60.353 61.300 0.049 0.000 1.093 129 I CB 1.741 39.816 38.000 0.124 0.000 1.267 129 I HN 0.053 nan 8.210 nan 0.000 0.431 130 I N 6.746 127.263 120.570 -0.089 0.000 2.312 130 I HA 0.209 4.366 4.170 -0.021 0.000 0.290 130 I C 0.247 176.310 176.117 -0.090 0.000 1.008 130 I CA -0.626 60.581 61.300 -0.156 0.000 1.226 130 I CB 1.409 39.272 38.000 -0.229 0.000 1.371 130 I HN 0.235 nan 8.210 nan 0.000 0.468 131 V N 5.356 125.187 119.914 -0.137 0.000 2.614 131 V HA 0.273 4.381 4.120 -0.021 0.000 0.291 131 V C -0.511 175.609 176.094 0.043 0.000 1.049 131 V CA -0.480 61.718 62.300 -0.170 0.000 1.038 131 V CB 1.085 32.575 31.823 -0.555 0.000 0.980 131 V HN 0.679 nan 8.190 nan 0.000 0.481 132 Y N 4.241 124.554 120.300 0.023 0.000 2.417 132 Y HA 0.466 5.001 4.550 -0.025 0.000 0.336 132 Y C 0.126 176.087 175.900 0.102 0.000 0.961 132 Y CA -0.817 57.322 58.100 0.066 0.000 1.215 132 Y CB 1.122 39.642 38.460 0.100 0.000 1.120 132 Y HN 0.871 nan 8.280 nan 0.000 0.499 133 N N 7.053 125.959 118.700 0.345 0.000 2.485 133 N HA 0.249 4.976 4.740 -0.021 0.000 0.243 133 N C -1.189 174.393 175.510 0.120 0.000 0.987 133 N CA -0.173 52.985 53.050 0.180 0.000 0.940 133 N CB 0.764 39.350 38.487 0.165 0.000 1.122 133 N HN 0.821 nan 8.380 nan 0.000 0.509 134 I N 5.539 126.095 120.570 -0.022 0.000 2.917 134 I HA 0.353 4.511 4.170 -0.021 0.000 0.292 134 I C -1.949 174.142 176.117 -0.043 0.000 1.510 134 I CA -1.969 59.288 61.300 -0.072 0.000 0.858 134 I CB 1.395 39.223 38.000 -0.286 0.000 1.862 134 I HN 0.371 nan 8.210 nan 0.000 0.615 135 P HA -0.075 nan 4.420 nan 0.000 0.216 135 P C -1.532 175.775 177.300 0.011 0.000 1.150 135 P CA 1.598 64.710 63.100 0.020 0.000 0.843 135 P CB -0.849 30.872 31.700 0.034 0.000 0.787 136 P HA -0.091 nan 4.420 nan 0.000 0.221 136 P C 1.345 178.642 177.300 -0.006 0.000 1.145 136 P CA 1.498 64.598 63.100 0.001 0.000 0.795 136 P CB -0.198 31.499 31.700 -0.005 0.000 0.775 137 R N -1.743 118.741 120.500 -0.027 0.000 2.191 137 R HA 0.313 4.641 4.340 -0.021 0.000 0.196 137 R C 1.900 178.189 176.300 -0.018 0.000 0.991 137 R CA 0.796 56.870 56.100 -0.043 0.000 1.075 137 R CB -0.185 30.056 30.300 -0.099 0.000 1.040 137 R HN 0.053 nan 8.270 nan 0.000 0.526 138 A N 0.504 123.324 122.820 0.001 0.000 2.220 138 A HA 0.214 4.522 4.320 -0.021 0.000 0.211 138 A C 1.415 179.056 177.584 0.094 0.000 1.176 138 A CA 0.334 52.423 52.037 0.085 0.000 0.834 138 A CB 0.321 19.370 19.000 0.080 0.000 0.868 138 A HN 0.048 nan 8.150 nan 0.000 0.488 139 V N -1.533 118.416 119.914 0.058 0.000 0.489 139 V HA -0.357 3.751 4.120 -0.021 0.000 0.092 139 V C 1.376 177.498 176.094 0.047 0.000 2.367 139 V CA 1.651 63.983 62.300 0.052 0.000 3.630 139 V CB -2.608 29.250 31.823 0.060 0.000 0.914 139 V HN 1.188 nan 8.190 nan 0.000 0.957 140 V N 0.217 120.162 119.914 0.051 0.000 2.901 140 V HA 0.565 4.673 4.120 -0.021 0.000 0.307 140 V C -0.020 176.108 176.094 0.057 0.000 1.084 140 V CA 0.782 63.111 62.300 0.048 0.000 1.184 140 V CB 1.244 33.092 31.823 0.042 0.000 0.941 140 V HN 0.655 nan 8.190 nan 0.000 0.493 141 D N 2.831 123.269 120.400 0.063 0.000 2.620 141 D HA 0.397 5.024 4.640 -0.021 0.000 0.252 141 D C -0.366 175.989 176.300 0.091 0.000 1.207 141 D CA -0.654 53.390 54.000 0.073 0.000 0.884 141 D CB 1.465 42.302 40.800 0.061 0.000 1.262 141 D HN 0.636 nan 8.370 nan 0.000 0.552 142 I N 4.374 125.014 120.570 0.116 0.000 2.483 142 I HA 0.015 4.173 4.170 -0.021 0.000 0.291 142 I C 1.054 177.233 176.117 0.104 0.000 1.112 142 I CA -0.207 61.170 61.300 0.130 0.000 1.350 142 I CB 0.077 38.167 38.000 0.149 0.000 1.419 142 I HN -0.026 nan 8.210 nan 0.000 0.523 143 K N 7.870 128.322 120.400 0.087 0.000 2.219 143 K HA 0.182 4.490 4.320 -0.021 0.000 0.258 143 K C -1.489 175.150 176.600 0.065 0.000 1.008 143 K CA -1.797 54.531 56.287 0.068 0.000 0.928 143 K CB 0.284 32.815 32.500 0.051 0.000 0.983 143 K HN 0.123 nan 8.250 nan 0.000 0.484 144 P HA -0.171 nan 4.420 nan 0.000 0.216 144 P C 0.725 178.040 177.300 0.025 0.000 1.153 144 P CA 1.495 64.624 63.100 0.048 0.000 0.858 144 P CB 0.262 31.985 31.700 0.037 0.000 0.789 145 E N -1.323 118.887 120.200 0.016 0.000 2.150 145 E HA -0.108 4.229 4.350 -0.021 0.000 0.193 145 E C 1.743 178.342 176.600 -0.001 0.000 0.985 145 E CA 1.373 57.772 56.400 -0.002 0.000 0.814 145 E CB -0.530 29.165 29.700 -0.008 0.000 0.752 145 E HN 0.300 nan 8.360 nan 0.000 0.466 146 T N 0.912 115.483 114.554 0.028 0.000 2.857 146 T HA -0.141 4.196 4.350 -0.021 0.000 0.266 146 T C 1.777 176.522 174.700 0.076 0.000 1.048 146 T CA 0.950 63.086 62.100 0.060 0.000 1.139 146 T CB -0.115 68.817 68.868 0.106 0.000 0.874 146 T HN 0.042 nan 8.240 nan 0.000 0.455 147 M N 1.939 121.572 119.600 0.056 0.000 2.117 147 M HA 0.073 4.540 4.480 -0.021 0.000 0.262 147 M C 2.326 178.603 176.300 -0.039 0.000 1.065 147 M CA 1.322 56.641 55.300 0.031 0.000 1.114 147 M CB -0.728 31.905 32.600 0.055 0.000 1.361 147 M HN 0.238 nan 8.290 nan 0.000 0.408 148 A N -0.505 122.285 122.820 -0.049 0.000 1.933 148 A HA -0.187 4.120 4.320 -0.021 0.000 0.218 148 A C 2.327 179.879 177.584 -0.053 0.000 1.175 148 A CA 1.893 53.880 52.037 -0.085 0.000 0.628 148 A CB -0.737 18.226 19.000 -0.062 0.000 0.814 148 A HN 0.575 nan 8.150 nan 0.000 0.444 149 R N -0.412 120.074 120.500 -0.024 0.000 2.081 149 R HA -0.047 4.280 4.340 -0.021 0.000 0.235 149 R C 1.973 178.346 176.300 0.122 0.000 1.131 149 R CA 1.433 57.519 56.100 -0.023 0.000 0.960 149 R CB -0.384 29.831 30.300 -0.142 0.000 0.856 149 R HN 0.529 nan 8.270 nan 0.000 0.436 150 L N 0.159 121.489 121.223 0.179 0.000 2.046 150 L HA -0.132 4.196 4.340 -0.021 0.000 0.208 150 L C 2.592 179.510 176.870 0.080 0.000 1.077 150 L CA 1.308 56.256 54.840 0.180 0.000 0.747 150 L CB -0.499 41.617 42.059 0.095 0.000 0.896 150 L HN 0.296 nan 8.230 nan 0.000 0.432 151 A N -0.133 122.687 122.820 0.001 0.000 2.125 151 A HA -0.079 4.229 4.320 -0.021 0.000 0.219 151 A C 2.412 179.995 177.584 -0.002 0.000 1.156 151 A CA 1.389 53.399 52.037 -0.046 0.000 0.671 151 A CB -0.541 18.252 19.000 -0.346 0.000 0.794 151 A HN 0.408 nan 8.150 nan 0.000 0.459 152 A N -0.657 122.168 122.820 0.009 0.000 2.119 152 A HA 0.297 4.605 4.320 -0.021 0.000 0.217 152 A C 0.942 178.540 177.584 0.024 0.000 1.153 152 A CA 0.160 52.207 52.037 0.017 0.000 0.692 152 A CB -0.344 18.665 19.000 0.015 0.000 0.799 152 A HN 0.446 nan 8.150 nan 0.000 0.458 153 L N 0.550 121.772 121.223 -0.000 0.000 2.349 153 L HA 0.182 4.510 4.340 -0.021 0.000 0.275 153 L C -1.098 175.790 176.870 0.031 0.000 1.115 153 L CA -1.774 52.999 54.840 -0.111 0.000 0.820 153 L CB 0.953 42.745 42.059 -0.444 0.000 1.135 153 L HN 0.102 nan 8.230 nan 0.000 0.445 154 P HA -0.127 nan 4.420 nan 0.000 0.218 154 P C 0.788 178.239 177.300 0.251 0.000 1.149 154 P CA 1.337 64.557 63.100 0.199 0.000 0.817 154 P CB 0.211 32.025 31.700 0.191 0.000 0.785 155 R N -0.914 119.857 120.500 0.452 0.000 2.468 155 R HA 0.259 4.586 4.340 -0.021 0.000 0.280 155 R C 0.279 176.751 176.300 0.287 0.000 0.963 155 R CA -0.344 55.925 56.100 0.282 0.000 1.083 155 R CB 0.361 30.710 30.300 0.081 0.000 1.200 155 R HN 0.134 nan 8.270 nan 0.000 0.541 156 I N 2.542 123.274 120.570 0.270 0.000 2.308 156 I HA 0.016 4.173 4.170 -0.021 0.000 0.293 156 I C 1.330 177.561 176.117 0.189 0.000 1.078 156 I CA 0.286 61.697 61.300 0.184 0.000 1.292 156 I CB 1.321 39.407 38.000 0.143 0.000 1.423 156 I HN -0.041 nan 8.210 nan 0.000 0.493 157 V N 3.298 123.221 119.914 0.016 0.000 3.477 157 V HA 0.707 4.814 4.120 -0.021 0.000 0.297 157 V C 0.514 176.171 176.094 -0.728 0.000 1.433 157 V CA 0.361 62.592 62.300 -0.116 0.000 1.052 157 V CB 0.459 32.295 31.823 0.020 0.000 0.895 157 V HN 0.744 nan 8.190 nan 0.000 0.438 158 G N -0.915 107.255 108.800 -1.050 0.000 2.495 158 G HA2 0.535 4.482 3.960 -0.021 0.000 0.294 158 G HA3 0.535 4.482 3.960 -0.021 0.000 0.294 158 G C -2.023 172.398 174.900 -0.798 0.000 1.397 158 G CA 0.086 44.327 45.100 -1.433 0.000 0.790 158 G HN 0.831 nan 8.290 nan 0.000 0.486 159 V N -0.360 119.267 119.914 -0.478 0.000 2.841 159 V HA 0.800 4.907 4.120 -0.021 0.000 0.310 159 V C -0.807 175.264 176.094 -0.039 0.000 1.090 159 V CA -0.998 61.245 62.300 -0.095 0.000 0.930 159 V CB 1.889 33.810 31.823 0.164 0.000 1.014 159 V HN 0.854 nan 8.190 nan 0.000 0.425 160 K N 4.394 124.772 120.400 -0.037 0.000 2.266 160 K HA 0.328 4.635 4.320 -0.021 0.000 0.274 160 K C -0.809 175.826 176.600 0.058 0.000 1.090 160 K CA -0.453 55.787 56.287 -0.079 0.000 0.925 160 K CB 0.573 32.893 32.500 -0.301 0.000 1.225 160 K HN 0.759 nan 8.250 nan 0.000 0.458 161 D N 4.111 124.518 120.400 0.011 0.000 2.411 161 D HA 0.170 4.798 4.640 -0.021 0.000 0.225 161 D C -0.296 176.008 176.300 0.006 0.000 1.156 161 D CA -0.258 53.787 54.000 0.076 0.000 0.874 161 D CB 1.129 42.041 40.800 0.187 0.000 1.034 161 D HN 0.562 nan 8.370 nan 0.000 0.502 162 A N 3.074 125.958 122.820 0.106 0.000 2.610 162 A HA 0.125 4.433 4.320 -0.021 0.000 0.286 162 A C 1.652 179.271 177.584 0.058 0.000 1.306 162 A CA 0.061 52.146 52.037 0.080 0.000 0.942 162 A CB -0.402 18.709 19.000 0.186 0.000 1.112 162 A HN 0.547 nan 8.150 nan 0.000 0.527 163 T N -2.956 111.640 114.554 0.070 0.000 2.915 163 T HA -0.114 4.223 4.350 -0.021 0.000 0.269 163 T C 1.401 176.126 174.700 0.042 0.000 1.071 163 T CA 2.062 64.199 62.100 0.062 0.000 1.132 163 T CB -0.951 67.968 68.868 0.084 0.000 0.878 163 T HN 1.669 nan 8.240 nan 0.000 0.479 164 T N -1.179 113.398 114.554 0.038 0.000 6.387 164 T HA -0.252 4.085 4.350 -0.021 0.000 0.290 164 T C -0.334 174.394 174.700 0.047 0.000 1.901 164 T CA 1.076 63.193 62.100 0.029 0.000 3.035 164 T CB -2.799 66.069 68.868 -0.000 0.000 1.917 164 T HN 0.666 nan 8.240 nan 0.000 1.121 165 D N 0.640 121.079 120.400 0.065 0.000 2.443 165 D HA 0.373 5.000 4.640 -0.021 0.000 0.221 165 D C 1.249 177.598 176.300 0.082 0.000 1.097 165 D CA -1.043 52.994 54.000 0.061 0.000 0.865 165 D CB 0.414 41.248 40.800 0.056 0.000 1.034 165 D HN 0.219 nan 8.370 nan 0.000 0.511 166 L N 3.022 124.286 121.223 0.068 0.000 2.551 166 L HA 0.036 4.364 4.340 -0.021 0.000 0.228 166 L C 1.976 178.859 176.870 0.022 0.000 1.153 166 L CA 0.660 55.544 54.840 0.072 0.000 0.851 166 L CB -1.047 41.044 42.059 0.054 0.000 0.959 166 L HN 0.481 nan 8.230 nan 0.000 0.451 167 A N -0.185 122.645 122.820 0.016 0.000 2.066 167 A HA -0.183 4.125 4.320 -0.021 0.000 0.218 167 A C 2.349 179.932 177.584 -0.001 0.000 1.157 167 A CA 0.880 52.913 52.037 -0.006 0.000 0.670 167 A CB -0.284 18.715 19.000 -0.002 0.000 0.804 167 A HN 0.278 nan 8.150 nan 0.000 0.453 168 R N 0.513 121.037 120.500 0.040 0.000 2.081 168 R HA -0.023 4.305 4.340 -0.021 0.000 0.235 168 R C 1.779 178.106 176.300 0.045 0.000 1.131 168 R CA 1.796 57.935 56.100 0.064 0.000 0.960 168 R CB -0.825 29.545 30.300 0.116 0.000 0.856 168 R HN 0.536 nan 8.270 nan 0.000 0.436 169 I N -0.050 120.526 120.570 0.010 0.000 2.264 169 I HA -0.284 3.873 4.170 -0.021 0.000 0.248 169 I C 1.428 177.394 176.117 -0.251 0.000 1.111 169 I CA 1.629 62.833 61.300 -0.160 0.000 1.382 169 I CB -0.124 37.620 38.000 -0.426 0.000 1.060 169 I HN 0.196 nan 8.210 nan 0.000 0.418 170 S N 0.844 116.439 115.700 -0.176 0.000 2.368 170 S HA -0.130 4.328 4.470 -0.021 0.000 0.225 170 S C 1.952 176.493 174.600 -0.099 0.000 1.030 170 S CA 0.976 59.084 58.200 -0.152 0.000 0.999 170 S CB -0.229 62.905 63.200 -0.110 0.000 0.844 170 S HN 0.428 nan 8.310 nan 0.000 0.459 171 R N 1.358 121.826 120.500 -0.052 0.000 2.092 171 R HA 0.027 4.354 4.340 -0.021 0.000 0.231 171 R C 2.049 178.346 176.300 -0.005 0.000 1.119 171 R CA 1.040 57.127 56.100 -0.021 0.000 0.970 171 R CB -0.674 29.627 30.300 0.003 0.000 0.864 171 R HN 0.587 nan 8.270 nan 0.000 0.440 172 E N 0.271 120.481 120.200 0.016 0.000 2.072 172 E HA -0.084 4.254 4.350 -0.021 0.000 0.190 172 E C 2.115 178.751 176.600 0.059 0.000 0.982 172 E CA 0.697 57.148 56.400 0.085 0.000 0.803 172 E CB -0.075 29.788 29.700 0.272 0.000 0.755 172 E HN 0.251 nan 8.360 nan 0.000 0.453 173 R N 0.209 120.660 120.500 -0.082 0.000 2.152 173 R HA -0.035 4.292 4.340 -0.021 0.000 0.232 173 R C 2.178 178.452 176.300 -0.043 0.000 1.117 173 R CA 1.052 57.092 56.100 -0.100 0.000 0.981 173 R CB -0.142 29.984 30.300 -0.289 0.000 0.870 173 R HN 0.202 nan 8.270 nan 0.000 0.451 174 M N -0.009 119.562 119.600 -0.048 0.000 2.460 174 M HA -0.089 4.379 4.480 -0.021 0.000 0.263 174 M C 1.466 177.753 176.300 -0.021 0.000 1.071 174 M CA 1.324 56.603 55.300 -0.034 0.000 1.096 174 M CB 0.243 32.822 32.600 -0.035 0.000 1.408 174 M HN 0.146 nan 8.290 nan 0.000 0.463 175 L N -1.373 119.841 121.223 -0.016 0.000 2.672 175 L HA 0.318 4.646 4.340 -0.021 0.000 0.236 175 L C 0.359 177.206 176.870 -0.038 0.000 1.092 175 L CA -0.141 54.685 54.840 -0.023 0.000 0.887 175 L CB 0.590 42.635 42.059 -0.023 0.000 1.168 175 L HN 0.098 nan 8.230 nan 0.000 0.502 176 I N 0.184 120.736 120.570 -0.031 0.000 2.339 176 I HA 0.162 4.320 4.170 -0.021 0.000 0.290 176 I C 0.175 176.284 176.117 -0.014 0.000 0.994 176 I CA -0.035 61.216 61.300 -0.081 0.000 1.191 176 I CB 1.644 39.511 38.000 -0.221 0.000 1.343 176 I HN 0.038 nan 8.210 nan 0.000 0.458 177 N N 4.057 122.744 118.700 -0.022 0.000 2.348 177 N HA 0.017 4.744 4.740 -0.021 0.000 0.183 177 N C 0.022 175.552 175.510 0.035 0.000 1.094 177 N CA -0.175 52.883 53.050 0.013 0.000 0.885 177 N CB 0.343 38.832 38.487 0.003 0.000 1.065 177 N HN 0.550 nan 8.380 nan 0.000 0.472 178 K N 1.403 121.818 120.400 0.024 0.000 2.107 178 K HA 0.371 4.679 4.320 -0.021 0.000 0.251 178 K C -2.561 174.111 176.600 0.119 0.000 1.012 178 K CA -1.595 54.727 56.287 0.059 0.000 0.920 178 K CB 0.034 32.567 32.500 0.055 0.000 1.033 178 K HN -0.255 nan 8.250 nan 0.000 0.478 179 P HA -0.028 nan 4.420 nan 0.000 0.261 179 P C -1.499 175.937 177.300 0.227 0.000 1.183 179 P CA 0.386 63.571 63.100 0.143 0.000 0.761 179 P CB 0.069 31.819 31.700 0.083 0.000 0.785 180 F N 1.534 121.468 119.950 -0.026 0.000 2.604 180 F HA 0.246 4.759 4.527 -0.023 0.000 0.316 180 F C -0.422 175.267 175.800 -0.185 0.000 1.136 180 F CA -0.555 57.337 58.000 -0.180 0.000 0.989 180 F CB 1.540 40.306 39.000 -0.389 0.000 1.258 180 F HN 0.012 nan 8.300 nan 0.000 0.451 181 S N 5.964 121.380 115.700 -0.473 0.000 2.485 181 S HA 0.331 4.789 4.470 -0.021 0.000 0.312 181 S C -0.588 173.840 174.600 -0.286 0.000 1.102 181 S CA -0.220 57.847 58.200 -0.220 0.000 1.066 181 S CB -0.691 62.470 63.200 -0.066 0.000 1.102 181 S HN 0.361 nan 8.310 nan 0.000 0.519 182 F N 3.432 123.456 119.950 0.122 0.000 2.444 182 F HA 0.354 4.872 4.527 -0.014 0.000 0.360 182 F C 0.329 176.352 175.800 0.371 0.000 1.106 182 F CA -0.412 57.754 58.000 0.276 0.000 1.170 182 F CB 0.274 39.438 39.000 0.274 0.000 1.113 182 F HN 0.264 nan 8.300 nan 0.000 0.521 183 L N 2.891 124.349 121.223 0.391 0.000 2.362 183 L HA 0.375 4.702 4.340 -0.021 0.000 0.275 183 L C 0.133 176.850 176.870 -0.255 0.000 0.998 183 L CA -0.846 54.084 54.840 0.150 0.000 0.820 183 L CB 2.036 44.105 42.059 0.018 0.000 1.270 183 L HN 0.474 nan 8.230 nan 0.000 0.415 184 S N 1.143 116.542 115.700 -0.502 0.000 2.562 184 S HA 0.310 4.767 4.470 -0.021 0.000 0.281 184 S C 0.866 175.269 174.600 -0.329 0.000 1.333 184 S CA 0.052 57.783 58.200 -0.781 0.000 1.052 184 S CB 0.936 63.870 63.200 -0.443 0.000 0.884 184 S HN 0.810 nan 8.310 nan 0.000 0.506 185 G N 2.452 111.091 108.800 -0.267 0.000 3.805 185 G HA2 0.294 4.242 3.960 -0.021 0.000 0.290 185 G HA3 0.294 4.242 3.960 -0.021 0.000 0.290 185 G C -0.626 174.220 174.900 -0.090 0.000 1.077 185 G CA -0.337 44.691 45.100 -0.119 0.000 0.852 185 G HN 0.702 nan 8.290 nan 0.000 0.531 186 D N -0.683 119.644 120.400 -0.121 0.000 2.478 186 D HA 0.211 4.839 4.640 -0.021 0.000 0.240 186 D C 0.549 176.785 176.300 -0.106 0.000 1.364 186 D CA -0.516 53.404 54.000 -0.133 0.000 0.987 186 D CB 1.265 41.997 40.800 -0.112 0.000 1.328 186 D HN -0.156 nan 8.370 nan 0.000 0.584 187 D N 2.610 122.921 120.400 -0.149 0.000 2.123 187 D HA -0.180 4.448 4.640 -0.021 0.000 0.196 187 D C 1.649 177.820 176.300 -0.215 0.000 0.992 187 D CA 0.962 54.855 54.000 -0.179 0.000 0.833 187 D CB 0.147 40.714 40.800 -0.388 0.000 0.954 187 D HN 0.420 nan 8.370 nan 0.000 0.455 188 M N 0.495 119.985 119.600 -0.184 0.000 2.279 188 M HA -0.098 4.370 4.480 -0.021 0.000 0.264 188 M C 1.489 177.874 176.300 0.142 0.000 1.062 188 M CA 1.252 56.583 55.300 0.053 0.000 1.099 188 M CB -0.207 32.423 32.600 0.051 0.000 1.394 188 M HN -0.003 nan 8.290 nan 0.000 0.426 189 T N -3.708 110.878 114.554 0.053 0.000 3.182 189 T HA 0.550 4.887 4.350 -0.021 0.000 0.277 189 T C 1.491 176.248 174.700 0.094 0.000 1.013 189 T CA 0.180 62.317 62.100 0.062 0.000 0.900 189 T CB -0.403 68.499 68.868 0.056 0.000 1.098 189 T HN 0.209 nan 8.240 nan 0.000 0.543 190 A N 2.220 125.100 122.820 0.101 0.000 1.908 190 A HA 0.039 4.347 4.320 -0.021 0.000 0.218 190 A C 2.147 179.829 177.584 0.165 0.000 1.181 190 A CA 1.186 53.307 52.037 0.139 0.000 0.627 190 A CB -0.601 18.491 19.000 0.154 0.000 0.818 190 A HN 0.502 nan 8.150 nan 0.000 0.445 191 I N -0.053 120.576 120.570 0.098 0.000 2.202 191 I HA -0.204 3.954 4.170 -0.021 0.000 0.242 191 I C 2.957 179.178 176.117 0.174 0.000 1.091 191 I CA 1.296 62.675 61.300 0.131 0.000 1.368 191 I CB -1.734 36.276 38.000 0.017 0.000 1.058 191 I HN 0.354 nan 8.210 nan 0.000 0.410 192 A N -0.023 122.845 122.820 0.081 0.000 1.908 192 A HA -0.291 4.016 4.320 -0.021 0.000 0.218 192 A C 2.403 180.040 177.584 0.089 0.000 1.181 192 A CA 1.684 53.750 52.037 0.048 0.000 0.627 192 A CB -1.171 17.848 19.000 0.032 0.000 0.818 192 A HN 0.467 nan 8.150 nan 0.000 0.445 193 Y N 1.121 121.444 120.300 0.037 0.000 2.163 193 Y HA -0.199 4.338 4.550 -0.022 0.000 0.288 193 Y C 2.198 178.139 175.900 0.069 0.000 1.136 193 Y CA 2.149 60.276 58.100 0.046 0.000 1.147 193 Y CB -0.188 38.313 38.460 0.068 0.000 0.987 193 Y HN 0.343 nan 8.280 nan 0.000 0.509 194 N N 0.273 119.125 118.700 0.253 0.000 2.244 194 N HA -0.121 4.606 4.740 -0.021 0.000 0.183 194 N C 1.851 177.482 175.510 0.201 0.000 1.016 194 N CA 1.283 54.470 53.050 0.228 0.000 0.866 194 N CB -0.716 37.942 38.487 0.286 0.000 0.980 194 N HN 0.476 nan 8.380 nan 0.000 0.430 195 A N -0.124 122.778 122.820 0.136 0.000 2.070 195 A HA -0.012 4.296 4.320 -0.021 0.000 0.220 195 A C 1.957 179.415 177.584 -0.211 0.000 1.159 195 A CA 1.249 53.134 52.037 -0.254 0.000 0.656 195 A CB -0.277 18.399 19.000 -0.541 0.000 0.800 195 A HN 0.218 nan 8.150 nan 0.000 0.453 196 S N -1.818 113.772 115.700 -0.183 0.000 2.577 196 S HA 0.407 4.864 4.470 -0.021 0.000 0.219 196 S C 1.223 175.648 174.600 -0.292 0.000 0.962 196 S CA 0.654 58.712 58.200 -0.237 0.000 0.921 196 S CB 0.333 63.379 63.200 -0.257 0.000 0.789 196 S HN 1.434 nan 8.310 nan 0.000 0.497 197 G N 0.921 109.586 108.800 -0.225 0.000 2.229 197 G HA2 -0.108 3.840 3.960 -0.021 0.000 0.189 197 G HA3 -0.108 3.840 3.960 -0.021 0.000 0.189 197 G C 0.339 175.145 174.900 -0.156 0.000 1.000 197 G CA -0.469 44.509 45.100 -0.204 0.000 0.663 197 G HN 0.738 nan 8.290 nan 0.000 0.493 198 G N -0.026 108.643 108.800 -0.218 0.000 2.606 198 G HA2 0.523 4.471 3.960 -0.021 0.000 0.252 198 G HA3 0.523 4.471 3.960 -0.021 0.000 0.252 198 G C 0.663 175.691 174.900 0.215 0.000 1.206 198 G CA 0.659 45.788 45.100 0.048 0.000 0.861 198 G HN 1.066 nan 8.290 nan 0.000 0.561 199 Q N -0.090 119.888 119.800 0.297 0.000 2.086 199 Q HA 0.486 4.814 4.340 -0.021 0.000 0.220 199 Q C 0.355 176.472 176.000 0.196 0.000 0.792 199 Q CA -0.119 55.807 55.803 0.206 0.000 1.062 199 Q CB 0.899 29.739 28.738 0.170 0.000 1.198 199 Q HN 1.011 nan 8.270 nan 0.000 0.466 200 G N 0.095 109.042 108.800 0.245 0.000 2.317 200 G HA2 0.357 4.304 3.960 -0.021 0.000 0.293 200 G HA3 0.357 4.304 3.960 -0.021 0.000 0.293 200 G C -2.119 172.897 174.900 0.193 0.000 1.287 200 G CA -0.149 45.076 45.100 0.208 0.000 0.850 200 G HN 0.196 nan 8.290 nan 0.000 0.515 201 C N 0.111 119.516 119.300 0.175 0.000 2.701 201 C HA 0.697 5.145 4.460 -0.021 0.000 0.336 201 C C -0.491 174.533 174.990 0.056 0.000 1.123 201 C CA -0.684 58.402 59.018 0.112 0.000 1.326 201 C CB 0.133 28.014 27.740 0.234 0.000 1.833 201 C HN 0.701 nan 8.230 nan 0.000 0.473 202 I N 5.200 125.742 120.570 -0.046 0.000 2.294 202 I HA 0.282 4.440 4.170 -0.021 0.000 0.295 202 I C 0.509 176.564 176.117 -0.103 0.000 1.098 202 I CA 0.650 61.891 61.300 -0.098 0.000 1.277 202 I CB 0.885 38.778 38.000 -0.179 0.000 1.434 202 I HN 0.702 nan 8.210 nan 0.000 0.498 203 S N 4.732 120.351 115.700 -0.136 0.000 2.472 203 S HA 0.405 4.863 4.470 -0.021 0.000 0.303 203 S C 0.786 175.285 174.600 -0.168 0.000 1.099 203 S CA -0.738 57.330 58.200 -0.220 0.000 1.077 203 S CB 1.824 64.642 63.200 -0.637 0.000 1.031 203 S HN 0.355 nan 8.310 nan 0.000 0.487 204 V N 4.575 124.457 119.914 -0.053 0.000 2.379 204 V HA -0.032 4.075 4.120 -0.021 0.000 0.243 204 V C 2.445 178.506 176.094 -0.056 0.000 1.035 204 V CA 1.872 64.166 62.300 -0.010 0.000 1.035 204 V CB -0.853 31.044 31.823 0.124 0.000 0.673 204 V HN 0.890 nan 8.190 nan 0.000 0.457 205 S N 0.792 116.482 115.700 -0.018 0.000 2.419 205 S HA -0.145 4.312 4.470 -0.021 0.000 0.233 205 S C 2.133 176.701 174.600 -0.053 0.000 1.016 205 S CA 1.278 59.512 58.200 0.057 0.000 0.974 205 S CB -0.454 62.961 63.200 0.358 0.000 0.786 205 S HN 0.629 nan 8.310 nan 0.000 0.492 206 A N 1.848 124.473 122.820 -0.324 0.000 2.125 206 A HA -0.120 4.187 4.320 -0.021 0.000 0.219 206 A C 1.775 179.338 177.584 -0.036 0.000 1.156 206 A CA 1.380 53.267 52.037 -0.250 0.000 0.671 206 A CB -0.727 18.001 19.000 -0.453 0.000 0.794 206 A HN 0.555 nan 8.150 nan 0.000 0.459 207 N N -0.300 118.388 118.700 -0.020 0.000 2.149 207 N HA -0.137 4.591 4.740 -0.021 0.000 0.188 207 N C 1.239 176.858 175.510 0.182 0.000 1.019 207 N CA 1.766 54.853 53.050 0.061 0.000 0.857 207 N CB -0.059 38.426 38.487 -0.004 0.000 0.997 207 N HN 0.436 nan 8.380 nan 0.000 0.426 208 I N -1.147 119.516 120.570 0.156 0.000 3.445 208 I HA 0.205 4.362 4.170 -0.021 0.000 0.288 208 I C 0.573 176.909 176.117 0.365 0.000 1.198 208 I CA 0.395 61.822 61.300 0.213 0.000 1.417 208 I CB -0.650 37.418 38.000 0.113 0.000 1.205 208 I HN -0.075 nan 8.210 nan 0.000 0.448 209 A N 2.613 125.581 122.820 0.248 0.000 3.214 209 A HA 0.462 4.769 4.320 -0.021 0.000 0.304 209 A C -1.544 176.119 177.584 0.131 0.000 0.969 209 A CA -0.894 51.259 52.037 0.194 0.000 0.986 209 A CB -0.234 18.838 19.000 0.119 0.000 1.073 209 A HN 0.033 nan 8.150 nan 0.000 0.487 210 P HA -0.186 nan 4.420 nan 0.000 0.217 210 P C 1.605 178.895 177.300 -0.018 0.000 1.150 210 P CA 1.891 64.996 63.100 0.007 0.000 0.832 210 P CB 0.262 31.909 31.700 -0.089 0.000 0.787 211 A N 0.322 123.111 122.820 -0.050 0.000 1.858 211 A HA -0.126 4.182 4.320 -0.021 0.000 0.216 211 A C 2.477 180.044 177.584 -0.028 0.000 1.190 211 A CA 1.378 53.384 52.037 -0.051 0.000 0.617 211 A CB -1.585 17.377 19.000 -0.062 0.000 0.827 211 A HN 0.106 nan 8.150 nan 0.000 0.443 212 L N -2.432 118.776 121.223 -0.025 0.000 2.056 212 L HA -0.185 4.143 4.340 -0.021 0.000 0.207 212 L C 2.604 179.491 176.870 0.028 0.000 1.078 212 L CA 1.720 56.551 54.840 -0.016 0.000 0.749 212 L CB -0.572 41.464 42.059 -0.038 0.000 0.901 212 L HN 0.566 nan 8.230 nan 0.000 0.433 213 Y N 0.622 120.914 120.300 -0.014 0.000 2.181 213 Y HA -0.211 4.327 4.550 -0.021 0.000 0.288 213 Y C 2.382 178.278 175.900 -0.007 0.000 1.146 213 Y CA 1.650 59.763 58.100 0.021 0.000 1.164 213 Y CB -0.448 38.039 38.460 0.045 0.000 0.982 213 Y HN 0.109 nan 8.280 nan 0.000 0.515 214 G N -0.777 108.068 108.800 0.076 0.000 2.418 214 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.217 214 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.217 214 G C 1.427 176.360 174.900 0.056 0.000 1.158 214 G CA 0.948 46.019 45.100 -0.049 0.000 0.771 214 G HN 0.443 nan 8.290 nan 0.000 0.545 215 Q N -0.756 119.049 119.800 0.008 0.000 2.096 215 Q HA -0.050 4.278 4.340 -0.021 0.000 0.204 215 Q C 2.474 178.450 176.000 -0.041 0.000 0.982 215 Q CA 1.430 57.230 55.803 -0.005 0.000 0.850 215 Q CB -0.236 28.488 28.738 -0.024 0.000 0.901 215 Q HN 0.554 nan 8.270 nan 0.000 0.422 216 M N 0.120 119.667 119.600 -0.089 0.000 2.086 216 M HA -0.238 4.230 4.480 -0.021 0.000 0.261 216 M C 1.960 178.168 176.300 -0.152 0.000 1.067 216 M CA 1.440 56.653 55.300 -0.145 0.000 1.116 216 M CB 0.083 32.546 32.600 -0.230 0.000 1.348 216 M HN 0.131 nan 8.290 nan 0.000 0.407 217 Q N -0.316 119.411 119.800 -0.122 0.000 2.030 217 Q HA -0.157 4.170 4.340 -0.021 0.000 0.204 217 Q C 1.983 177.974 176.000 -0.016 0.000 0.986 217 Q CA 2.356 58.142 55.803 -0.027 0.000 0.843 217 Q CB -0.997 27.820 28.738 0.132 0.000 0.904 217 Q HN 0.552 nan 8.270 nan 0.000 0.420 218 T N 1.538 116.116 114.554 0.040 0.000 2.720 218 T HA -0.175 4.163 4.350 -0.021 0.000 0.268 218 T C 1.847 176.492 174.700 -0.091 0.000 1.037 218 T CA 1.583 63.673 62.100 -0.016 0.000 1.144 218 T CB -0.321 68.564 68.868 0.027 0.000 0.864 218 T HN 0.443 nan 8.240 nan 0.000 0.444 219 A N 1.754 124.502 122.820 -0.120 0.000 1.883 219 A HA -0.171 4.136 4.320 -0.021 0.000 0.217 219 A C 2.660 180.029 177.584 -0.359 0.000 1.186 219 A CA 2.511 54.434 52.037 -0.190 0.000 0.624 219 A CB -1.401 17.496 19.000 -0.171 0.000 0.822 219 A HN 0.660 nan 8.150 nan 0.000 0.444 220 T N -1.339 112.945 114.554 -0.450 0.000 2.788 220 T HA -0.085 4.252 4.350 -0.021 0.000 0.268 220 T C 1.773 176.232 174.700 -0.402 0.000 1.044 220 T CA 1.517 63.147 62.100 -0.783 0.000 1.139 220 T CB -0.620 67.956 68.868 -0.488 0.000 0.867 220 T HN 0.311 nan 8.240 nan 0.000 0.454 221 L N 0.389 121.502 121.223 -0.183 0.000 2.201 221 L HA 0.029 4.357 4.340 -0.021 0.000 0.212 221 L C 2.808 179.638 176.870 -0.065 0.000 1.105 221 L CA 1.154 55.950 54.840 -0.074 0.000 0.775 221 L CB -0.535 41.493 42.059 -0.052 0.000 0.913 221 L HN 0.353 nan 8.230 nan 0.000 0.440 222 Q N -0.417 119.321 119.800 -0.103 0.000 2.360 222 Q HA 0.128 4.456 4.340 -0.021 0.000 0.202 222 Q C 1.330 177.301 176.000 -0.049 0.000 0.915 222 Q CA 0.485 56.249 55.803 -0.065 0.000 0.943 222 Q CB 0.686 29.385 28.738 -0.066 0.000 1.064 222 Q HN 0.548 nan 8.270 nan 0.000 0.511 223 G N 1.771 110.523 108.800 -0.080 0.000 2.159 223 G HA2 -0.240 3.707 3.960 -0.021 0.000 0.256 223 G HA3 -0.240 3.707 3.960 -0.021 0.000 0.256 223 G C -0.112 174.811 174.900 0.038 0.000 0.977 223 G CA 0.270 45.405 45.100 0.059 0.000 0.652 223 G HN 0.357 nan 8.290 nan 0.000 0.531 224 D N -0.073 120.243 120.400 -0.140 0.000 2.631 224 D HA 0.460 5.087 4.640 -0.021 0.000 0.227 224 D C 1.218 177.421 176.300 -0.161 0.000 1.146 224 D CA -0.845 53.103 54.000 -0.086 0.000 1.009 224 D CB -0.622 40.129 40.800 -0.081 0.000 1.057 224 D HN 0.184 nan 8.370 nan 0.000 0.509 225 F N 0.787 120.731 119.950 -0.010 0.000 2.407 225 F HA 0.039 4.553 4.527 -0.021 0.000 0.299 225 F C 2.495 178.289 175.800 -0.011 0.000 1.097 225 F CA 0.397 58.389 58.000 -0.014 0.000 1.422 225 F CB 0.029 39.017 39.000 -0.019 0.000 1.067 225 F HN 0.244 nan 8.300 nan 0.000 0.539 226 R N 0.656 121.233 120.500 0.128 0.000 2.073 226 R HA -0.218 4.110 4.340 -0.021 0.000 0.234 226 R C 2.201 178.523 176.300 0.037 0.000 1.134 226 R CA 1.918 58.062 56.100 0.074 0.000 0.952 226 R CB -0.283 30.049 30.300 0.053 0.000 0.850 226 R HN 0.169 nan 8.270 nan 0.000 0.433 227 E N 0.423 120.625 120.200 0.004 0.000 2.077 227 E HA -0.134 4.204 4.350 -0.021 0.000 0.193 227 E C 1.712 178.294 176.600 -0.029 0.000 0.989 227 E CA 1.738 58.127 56.400 -0.019 0.000 0.800 227 E CB -0.266 29.410 29.700 -0.040 0.000 0.746 227 E HN 0.446 nan 8.360 nan 0.000 0.452 228 A N 0.448 123.227 122.820 -0.068 0.000 1.883 228 A HA -0.166 4.142 4.320 -0.021 0.000 0.217 228 A C 2.226 179.824 177.584 0.024 0.000 1.186 228 A CA 1.662 53.654 52.037 -0.074 0.000 0.624 228 A CB -0.869 18.018 19.000 -0.189 0.000 0.822 228 A HN 0.395 nan 8.150 nan 0.000 0.444 229 L N -0.280 120.980 121.223 0.061 0.000 2.093 229 L HA -0.073 4.254 4.340 -0.021 0.000 0.208 229 L C 2.448 179.388 176.870 0.117 0.000 1.085 229 L CA 2.149 57.051 54.840 0.102 0.000 0.755 229 L CB -0.572 41.538 42.059 0.085 0.000 0.904 229 L HN 0.483 nan 8.230 nan 0.000 0.435 230 R N -0.279 120.260 120.500 0.064 0.000 2.083 230 R HA -0.186 4.141 4.340 -0.021 0.000 0.237 230 R C 2.249 178.570 176.300 0.034 0.000 1.137 230 R CA 2.282 58.408 56.100 0.043 0.000 0.951 230 R CB -0.408 29.903 30.300 0.019 0.000 0.851 230 R HN 0.462 nan 8.270 nan 0.000 0.434 231 I N -0.587 119.998 120.570 0.025 0.000 2.353 231 I HA -0.227 3.931 4.170 -0.021 0.000 0.248 231 I C 2.420 178.548 176.117 0.018 0.000 1.119 231 I CA 1.402 62.702 61.300 0.000 0.000 1.417 231 I CB -0.502 37.482 38.000 -0.027 0.000 1.078 231 I HN 0.350 nan 8.210 nan 0.000 0.421 232 H N 1.478 120.537 119.070 -0.018 0.000 2.353 232 H HA -0.234 4.310 4.556 -0.021 0.000 0.298 232 H C 1.731 177.065 175.328 0.011 0.000 1.103 232 H CA 2.204 58.266 56.048 0.023 0.000 1.293 232 H CB -0.092 29.704 29.762 0.056 0.000 1.372 232 H HN 0.223 nan 8.280 nan 0.000 0.501 233 D N 0.140 120.547 120.400 0.012 0.000 2.178 233 D HA -0.127 4.500 4.640 -0.021 0.000 0.201 233 D C 2.327 178.566 176.300 -0.101 0.000 0.980 233 D CA 1.074 55.047 54.000 -0.045 0.000 0.842 233 D CB -0.199 40.629 40.800 0.046 0.000 0.948 233 D HN 0.448 nan 8.370 nan 0.000 0.472 234 L N -0.145 121.026 121.223 -0.086 0.000 2.141 234 L HA -0.065 4.263 4.340 -0.021 0.000 0.209 234 L C 2.208 178.988 176.870 -0.150 0.000 1.094 234 L CA 0.607 55.391 54.840 -0.094 0.000 0.763 234 L CB -0.127 41.889 42.059 -0.072 0.000 0.908 234 L HN 0.028 nan 8.230 nan 0.000 0.437 235 L N -1.175 119.909 121.223 -0.232 0.000 2.477 235 L HA 0.102 4.430 4.340 -0.021 0.000 0.220 235 L C 2.717 179.214 176.870 -0.621 0.000 1.106 235 L CA 0.286 54.895 54.840 -0.384 0.000 0.851 235 L CB -0.450 41.386 42.059 -0.373 0.000 0.994 235 L HN 0.132 nan 8.230 nan 0.000 0.462 236 A N 1.352 123.881 122.820 -0.485 0.000 1.908 236 A HA -0.134 4.173 4.320 -0.021 0.000 0.218 236 A C -0.118 177.385 177.584 -0.135 0.000 1.181 236 A CA 1.699 53.539 52.037 -0.327 0.000 0.627 236 A CB -1.667 17.170 19.000 -0.271 0.000 0.818 236 A HN 0.255 nan 8.150 nan 0.000 0.445 237 P HA -0.144 nan 4.420 nan 0.000 0.215 237 P C 1.654 178.947 177.300 -0.012 0.000 1.153 237 P CA 0.918 63.997 63.100 -0.034 0.000 0.853 237 P CB -0.093 31.587 31.700 -0.034 0.000 0.788 238 L N -0.955 120.228 121.223 -0.066 0.000 2.017 238 L HA -0.195 4.133 4.340 -0.021 0.000 0.208 238 L C 2.294 179.227 176.870 0.106 0.000 1.073 238 L CA 2.076 56.911 54.840 -0.009 0.000 0.745 238 L CB -1.438 40.595 42.059 -0.043 0.000 0.894 238 L HN 0.035 nan 8.230 nan 0.000 0.432 239 H N -0.327 118.816 119.070 0.122 0.000 2.319 239 H HA -0.175 4.368 4.556 -0.020 0.000 0.297 239 H C 2.225 177.710 175.328 0.263 0.000 1.097 239 H CA 1.672 57.853 56.048 0.221 0.000 1.285 239 H CB -0.427 29.441 29.762 0.177 0.000 1.368 239 H HN 0.463 nan 8.280 nan 0.000 0.495 240 E N 1.041 121.405 120.200 0.274 0.000 2.051 240 E HA -0.114 4.224 4.350 -0.021 0.000 0.192 240 E C 2.310 179.017 176.600 0.178 0.000 0.991 240 E CA 1.111 57.635 56.400 0.206 0.000 0.799 240 E CB -0.048 29.726 29.700 0.123 0.000 0.748 240 E HN 0.386 nan 8.360 nan 0.000 0.449 241 A N 1.105 123.998 122.820 0.122 0.000 1.969 241 A HA -0.069 4.239 4.320 -0.021 0.000 0.218 241 A C 2.411 180.019 177.584 0.041 0.000 1.169 241 A CA 0.858 52.938 52.037 0.072 0.000 0.635 241 A CB -0.553 18.478 19.000 0.052 0.000 0.810 241 A HN 0.302 nan 8.150 nan 0.000 0.445 242 L N -2.253 118.986 121.223 0.028 0.000 2.376 242 L HA -0.034 4.294 4.340 -0.021 0.000 0.219 242 L C 1.212 177.834 176.870 -0.413 0.000 1.133 242 L CA 0.809 55.540 54.840 -0.181 0.000 0.816 242 L CB -0.224 41.690 42.059 -0.243 0.000 0.933 242 L HN 0.410 nan 8.230 nan 0.000 0.449 243 F N -1.645 118.336 119.950 0.052 0.000 2.688 243 F HA 0.199 4.712 4.527 -0.022 0.000 0.310 243 F C 2.158 177.975 175.800 0.029 0.000 1.098 243 F CA -0.292 57.731 58.000 0.038 0.000 1.228 243 F CB -0.073 38.952 39.000 0.041 0.000 1.042 243 F HN -0.173 nan 8.300 nan 0.000 0.557 244 R N 1.125 121.708 120.500 0.138 0.000 2.080 244 R HA -0.083 4.245 4.340 -0.021 0.000 0.236 244 R C 0.287 176.624 176.300 0.061 0.000 1.137 244 R CA 1.443 57.597 56.100 0.089 0.000 0.943 244 R CB 0.042 30.373 30.300 0.051 0.000 0.846 244 R HN 0.265 nan 8.270 nan 0.000 0.431 245 E N 0.020 120.237 120.200 0.029 0.000 2.232 245 E HA 0.271 4.608 4.350 -0.021 0.000 0.265 245 E C -2.450 174.163 176.600 0.022 0.000 1.001 245 E CA -2.422 53.986 56.400 0.014 0.000 0.870 245 E CB 1.119 30.809 29.700 -0.018 0.000 1.175 245 E HN 0.092 nan 8.360 nan 0.000 0.407 246 P HA -0.051 nan 4.420 nan 0.000 0.261 246 P C -0.520 176.780 177.300 0.001 0.000 1.203 246 P CA 0.356 63.475 63.100 0.033 0.000 0.767 246 P CB 0.485 32.197 31.700 0.020 0.000 0.785 247 S N 4.636 120.338 115.700 0.003 0.000 2.572 247 S HA 0.173 4.631 4.470 -0.021 0.000 0.279 247 S C -1.354 173.231 174.600 -0.025 0.000 1.341 247 S CA -1.012 57.139 58.200 -0.081 0.000 1.043 247 S CB -0.166 62.946 63.200 -0.146 0.000 0.887 247 S HN 0.343 nan 8.310 nan 0.000 0.516 248 P HA 0.289 nan 4.420 nan 0.000 0.249 248 P C 0.622 177.882 177.300 -0.065 0.000 1.583 248 P CA -0.082 62.968 63.100 -0.082 0.000 0.988 248 P CB -0.174 31.491 31.700 -0.057 0.000 1.530 249 A N 1.018 123.809 122.820 -0.049 0.000 1.892 249 A HA -0.108 4.200 4.320 -0.021 0.000 0.218 249 A C 2.373 179.946 177.584 -0.020 0.000 1.188 249 A CA 2.188 54.210 52.037 -0.024 0.000 0.631 249 A CB -1.767 17.215 19.000 -0.029 0.000 0.822 249 A HN 0.315 nan 8.150 nan 0.000 0.447 250 G N -0.675 108.084 108.800 -0.070 0.000 2.433 250 G HA2 -0.007 3.941 3.960 -0.021 0.000 0.216 250 G HA3 -0.007 3.941 3.960 -0.021 0.000 0.216 250 G C 1.807 176.687 174.900 -0.034 0.000 1.186 250 G CA 1.641 46.708 45.100 -0.054 0.000 0.779 250 G HN 0.871 nan 8.290 nan 0.000 0.543 251 A N 0.571 123.323 122.820 -0.112 0.000 1.908 251 A HA -0.050 4.257 4.320 -0.021 0.000 0.218 251 A C 2.249 179.791 177.584 -0.070 0.000 1.181 251 A CA 2.418 54.396 52.037 -0.098 0.000 0.627 251 A CB -0.393 18.526 19.000 -0.135 0.000 0.818 251 A HN 0.356 nan 8.150 nan 0.000 0.445 252 K N -1.438 118.933 120.400 -0.048 0.000 2.057 252 K HA -0.139 4.169 4.320 -0.021 0.000 0.206 252 K C 1.794 178.379 176.600 -0.024 0.000 1.050 252 K CA 1.647 57.907 56.287 -0.045 0.000 0.935 252 K CB -0.576 31.917 32.500 -0.012 0.000 0.715 252 K HN 0.544 nan 8.250 nan 0.000 0.439 253 Y N 0.259 120.509 120.300 -0.083 0.000 2.200 253 Y HA -0.121 4.416 4.550 -0.021 0.000 0.290 253 Y C 1.892 177.738 175.900 -0.091 0.000 1.137 253 Y CA 1.638 59.692 58.100 -0.077 0.000 1.163 253 Y CB -0.595 37.828 38.460 -0.062 0.000 0.988 253 Y HN 0.102 nan 8.280 nan 0.000 0.518 254 A N 0.572 123.341 122.820 -0.086 0.000 1.908 254 A HA -0.167 4.141 4.320 -0.021 0.000 0.218 254 A C 2.429 179.860 177.584 -0.256 0.000 1.181 254 A CA 2.073 54.015 52.037 -0.159 0.000 0.627 254 A CB -1.553 17.422 19.000 -0.043 0.000 0.818 254 A HN 0.605 nan 8.150 nan 0.000 0.445 255 A N 0.245 122.928 122.820 -0.228 0.000 1.933 255 A HA -0.107 4.201 4.320 -0.021 0.000 0.218 255 A C 2.509 179.889 177.584 -0.341 0.000 1.175 255 A CA 2.382 54.244 52.037 -0.291 0.000 0.628 255 A CB -0.956 17.901 19.000 -0.238 0.000 0.814 255 A HN 1.062 nan 8.150 nan 0.000 0.444 256 S N 0.029 115.533 115.700 -0.328 0.000 2.383 256 S HA -0.073 4.384 4.470 -0.021 0.000 0.227 256 S C 1.849 176.223 174.600 -0.377 0.000 1.026 256 S CA 1.339 59.341 58.200 -0.329 0.000 0.981 256 S CB -0.713 62.310 63.200 -0.296 0.000 0.818 256 S HN 0.467 nan 8.310 nan 0.000 0.472 257 L N 0.440 121.383 121.223 -0.468 0.000 2.191 257 L HA 0.080 4.407 4.340 -0.021 0.000 0.212 257 L C 2.121 178.788 176.870 -0.339 0.000 1.103 257 L CA 0.922 55.526 54.840 -0.393 0.000 0.769 257 L CB -0.511 41.315 42.059 -0.388 0.000 0.908 257 L HN 0.344 nan 8.230 nan 0.000 0.438 258 L N -0.436 120.548 121.223 -0.398 0.000 2.591 258 L HA 0.144 4.472 4.340 -0.021 0.000 0.228 258 L C 1.408 178.015 176.870 -0.438 0.000 1.133 258 L CA 0.447 55.002 54.840 -0.475 0.000 0.880 258 L CB -0.359 41.318 42.059 -0.638 0.000 1.033 258 L HN 0.449 nan 8.230 nan 0.000 0.450 259 G N 0.188 108.776 108.800 -0.353 0.000 2.147 259 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.244 259 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.244 259 G C 0.696 175.411 174.900 -0.307 0.000 1.005 259 G CA 0.361 45.291 45.100 -0.284 0.000 0.713 259 G HN 0.353 nan 8.290 nan 0.000 0.515 260 L N -0.809 120.185 121.223 -0.381 0.000 2.375 260 L HA 0.314 4.642 4.340 -0.021 0.000 0.215 260 L C 1.670 178.389 176.870 -0.252 0.000 1.108 260 L CA 1.036 55.647 54.840 -0.382 0.000 0.830 260 L CB -0.036 41.704 42.059 -0.531 0.000 0.959 260 L HN 0.857 nan 8.230 nan 0.000 0.457 261 C N -4.339 114.828 119.300 -0.222 0.000 3.216 261 C HA 0.376 4.823 4.460 -0.021 0.000 0.346 261 C C -0.887 174.021 174.990 -0.137 0.000 1.384 261 C CA -1.601 57.320 59.018 -0.163 0.000 1.208 261 C CB 0.689 28.328 27.740 -0.169 0.000 1.483 261 C HN 0.045 nan 8.230 nan 0.000 0.453 262 N N 1.519 120.166 118.700 -0.088 0.000 2.444 262 N HA 0.213 4.941 4.740 -0.021 0.000 0.255 262 N C 1.135 176.623 175.510 -0.036 0.000 1.255 262 N CA 0.249 53.269 53.050 -0.051 0.000 0.933 262 N CB 0.708 39.192 38.487 -0.004 0.000 1.143 262 N HN 0.926 nan 8.380 nan 0.000 0.453 263 E N -0.316 119.883 120.200 -0.003 0.000 2.427 263 E HA -0.061 4.276 4.350 -0.021 0.000 0.196 263 E C -0.620 176.028 176.600 0.080 0.000 1.028 263 E CA 0.437 56.865 56.400 0.048 0.000 0.864 263 E CB 0.055 29.848 29.700 0.156 0.000 0.813 263 E HN 0.452 nan 8.360 nan 0.000 0.514 264 E N 0.859 121.111 120.200 0.087 0.000 2.384 264 E HA 0.112 4.449 4.350 -0.021 0.000 0.266 264 E C -0.898 175.820 176.600 0.197 0.000 1.012 264 E CA -0.022 56.446 56.400 0.112 0.000 0.901 264 E CB 1.006 30.765 29.700 0.098 0.000 0.967 264 E HN 0.201 nan 8.360 nan 0.000 0.435 265 C N 2.297 121.684 119.300 0.145 0.000 2.771 265 C HA 0.538 4.986 4.460 -0.021 0.000 0.333 265 C C 0.058 175.071 174.990 0.038 0.000 1.267 265 C CA -0.847 58.284 59.018 0.189 0.000 1.721 265 C CB 1.346 29.156 27.740 0.117 0.000 2.222 265 C HN 0.683 nan 8.230 nan 0.000 0.485 266 R N 0.778 121.267 120.500 -0.018 0.000 2.349 266 R HA 0.507 4.834 4.340 -0.021 0.000 0.299 266 R C -0.699 175.563 176.300 -0.063 0.000 1.027 266 R CA -0.384 55.633 56.100 -0.138 0.000 0.958 266 R CB 0.501 30.647 30.300 -0.256 0.000 1.047 266 R HN 0.557 nan 8.270 nan 0.000 0.468 267 L N 4.626 125.807 121.223 -0.069 0.000 2.573 267 L HA -0.035 4.292 4.340 -0.021 0.000 0.290 267 L C -0.959 175.886 176.870 -0.043 0.000 1.247 267 L CA -0.583 54.229 54.840 -0.048 0.000 0.876 267 L CB 0.280 42.309 42.059 -0.049 0.000 1.123 267 L HN 0.516 nan 8.230 nan 0.000 0.505 268 P HA 0.095 nan 4.420 nan 0.000 0.257 268 P C 0.021 177.309 177.300 -0.021 0.000 1.281 268 P CA 0.069 63.152 63.100 -0.028 0.000 0.826 268 P CB 0.211 31.893 31.700 -0.030 0.000 1.237 269 I N 1.901 122.462 120.570 -0.015 0.000 2.588 269 I HA 0.075 4.232 4.170 -0.021 0.000 0.283 269 I C 1.045 177.155 176.117 -0.011 0.000 1.119 269 I CA -0.673 60.623 61.300 -0.007 0.000 1.419 269 I CB 0.906 38.911 38.000 0.009 0.000 1.394 269 I HN -0.173 nan 8.210 nan 0.000 0.562 270 V N 4.601 124.506 119.914 -0.014 0.000 3.046 270 V HA 0.694 4.802 4.120 -0.021 0.000 0.316 270 V C -2.582 173.498 176.094 -0.024 0.000 1.104 270 V CA -2.313 59.975 62.300 -0.019 0.000 1.006 270 V CB 1.228 33.037 31.823 -0.023 0.000 1.058 270 V HN 0.544 nan 8.190 nan 0.000 0.440 271 P HA 0.266 nan 4.420 nan 0.000 0.267 271 P C -0.272 176.984 177.300 -0.074 0.000 1.200 271 P CA -0.041 63.032 63.100 -0.044 0.000 0.772 271 P CB 0.245 31.921 31.700 -0.041 0.000 0.855 272 L N 1.117 122.267 121.223 -0.122 0.000 2.473 272 L HA 0.116 4.444 4.340 -0.021 0.000 0.268 272 L C 1.240 178.018 176.870 -0.154 0.000 1.215 272 L CA -0.252 54.493 54.840 -0.159 0.000 0.823 272 L CB 0.116 42.012 42.059 -0.271 0.000 1.099 272 L HN 0.510 nan 8.230 nan 0.000 0.483 273 S N 0.491 116.117 115.700 -0.122 0.000 2.584 273 S HA 0.056 4.514 4.470 -0.021 0.000 0.270 273 S C 0.875 175.394 174.600 -0.134 0.000 1.346 273 S CA -0.680 57.459 58.200 -0.102 0.000 1.018 273 S CB 1.096 64.255 63.200 -0.068 0.000 0.899 273 S HN 0.577 nan 8.310 nan 0.000 0.542 274 E N 0.724 120.863 120.200 -0.101 0.000 2.110 274 E HA -0.177 4.161 4.350 -0.021 0.000 0.193 274 E C 1.979 178.529 176.600 -0.083 0.000 0.988 274 E CA 1.414 57.756 56.400 -0.097 0.000 0.804 274 E CB -0.492 29.173 29.700 -0.058 0.000 0.745 274 E HN 0.840 nan 8.360 nan 0.000 0.458 275 Q N 0.561 120.324 119.800 -0.063 0.000 2.050 275 Q HA -0.102 4.226 4.340 -0.021 0.000 0.202 275 Q C 2.028 177.997 176.000 -0.051 0.000 0.980 275 Q CA 2.317 58.094 55.803 -0.043 0.000 0.840 275 Q CB -0.574 28.146 28.738 -0.029 0.000 0.898 275 Q HN 0.202 nan 8.270 nan 0.000 0.424 276 T N 0.668 115.178 114.554 -0.074 0.000 2.746 276 T HA -0.113 4.224 4.350 -0.021 0.000 0.267 276 T C 1.576 176.212 174.700 -0.108 0.000 1.039 276 T CA 1.509 63.563 62.100 -0.077 0.000 1.142 276 T CB -0.152 68.663 68.868 -0.089 0.000 0.866 276 T HN 0.326 nan 8.240 nan 0.000 0.444 277 K N 1.030 121.297 120.400 -0.222 0.000 2.032 277 K HA -0.097 4.211 4.320 -0.021 0.000 0.209 277 K C 2.779 179.376 176.600 -0.005 0.000 1.048 277 K CA 1.468 57.566 56.287 -0.316 0.000 0.927 277 K CB -0.349 31.836 32.500 -0.524 0.000 0.712 277 K HN 0.193 nan 8.250 nan 0.000 0.441 278 S N 1.102 116.791 115.700 -0.018 0.000 2.356 278 S HA -0.177 4.281 4.470 -0.021 0.000 0.223 278 S C 1.481 176.102 174.600 0.036 0.000 1.032 278 S CA 1.666 59.880 58.200 0.024 0.000 1.005 278 S CB -0.276 62.926 63.200 0.004 0.000 0.867 278 S HN 0.188 nan 8.310 nan 0.000 0.449 279 D N 1.138 121.551 120.400 0.021 0.000 2.117 279 D HA -0.039 4.588 4.640 -0.021 0.000 0.197 279 D C 1.885 178.214 176.300 0.048 0.000 0.987 279 D CA 1.099 55.116 54.000 0.028 0.000 0.829 279 D CB -0.398 40.413 40.800 0.018 0.000 0.961 279 D HN 0.462 nan 8.370 nan 0.000 0.460 280 I N 0.769 121.381 120.570 0.071 0.000 2.179 280 I HA -0.226 3.932 4.170 -0.021 0.000 0.242 280 I C 2.490 178.668 176.117 0.103 0.000 1.088 280 I CA 0.903 62.266 61.300 0.104 0.000 1.357 280 I CB -0.193 37.913 38.000 0.176 0.000 1.051 280 I HN -0.051 nan 8.210 nan 0.000 0.409 281 K N 1.223 121.699 120.400 0.128 0.000 2.063 281 K HA -0.223 4.085 4.320 -0.021 0.000 0.208 281 K C 1.757 178.389 176.600 0.053 0.000 1.048 281 K CA 1.754 58.092 56.287 0.084 0.000 0.928 281 K CB -0.236 32.323 32.500 0.099 0.000 0.713 281 K HN 0.313 nan 8.250 nan 0.000 0.442 282 N N 1.019 119.749 118.700 0.050 0.000 2.188 282 N HA -0.104 4.624 4.740 -0.021 0.000 0.184 282 N C 2.029 177.562 175.510 0.039 0.000 1.018 282 N CA 1.034 54.106 53.050 0.037 0.000 0.858 282 N CB -0.234 38.270 38.487 0.029 0.000 0.989 282 N HN 0.257 nan 8.380 nan 0.000 0.426 283 I N 0.859 121.455 120.570 0.043 0.000 2.202 283 I HA -0.205 3.953 4.170 -0.021 0.000 0.242 283 I C 1.842 177.999 176.117 0.067 0.000 1.091 283 I CA 0.635 61.960 61.300 0.042 0.000 1.368 283 I CB -0.112 37.910 38.000 0.037 0.000 1.058 283 I HN 0.017 nan 8.210 nan 0.000 0.410 284 I N 0.979 121.600 120.570 0.086 0.000 2.163 284 I HA -0.300 3.858 4.170 -0.021 0.000 0.243 284 I C 2.226 178.438 176.117 0.159 0.000 1.085 284 I CA 1.663 63.047 61.300 0.141 0.000 1.347 284 I CB -1.676 36.355 38.000 0.050 0.000 1.044 284 I HN 0.324 nan 8.210 nan 0.000 0.408 285 N N 0.716 119.467 118.700 0.085 0.000 2.149 285 N HA -0.228 4.500 4.740 -0.021 0.000 0.188 285 N C 1.854 177.406 175.510 0.070 0.000 1.019 285 N CA 1.263 54.356 53.050 0.072 0.000 0.857 285 N CB -0.281 38.230 38.487 0.040 0.000 0.997 285 N HN 0.401 nan 8.380 nan 0.000 0.426 286 E N 0.556 120.788 120.200 0.052 0.000 2.047 286 E HA -0.033 4.305 4.350 -0.021 0.000 0.191 286 E C 1.747 178.353 176.600 0.010 0.000 0.987 286 E CA 0.650 57.066 56.400 0.026 0.000 0.799 286 E CB -0.235 29.473 29.700 0.013 0.000 0.752 286 E HN 0.067 nan 8.360 nan 0.000 0.449 287 L N -0.159 121.072 121.223 0.013 0.000 2.027 287 L HA -0.121 4.207 4.340 -0.021 0.000 0.206 287 L C 1.687 178.457 176.870 -0.168 0.000 1.074 287 L CA 1.657 56.444 54.840 -0.089 0.000 0.745 287 L CB -1.235 40.756 42.059 -0.114 0.000 0.898 287 L HN 0.289 nan 8.230 nan 0.000 0.433 288 Y N -0.126 120.174 120.300 -0.001 0.000 2.470 288 Y HA 0.339 4.877 4.550 -0.021 0.000 0.302 288 Y C 1.353 177.253 175.900 -0.000 0.000 1.194 288 Y CA 0.508 58.609 58.100 0.001 0.000 1.271 288 Y CB -0.274 38.188 38.460 0.002 0.000 1.092 288 Y HN 0.273 nan 8.280 nan 0.000 0.513 289 R N 0.000 120.541 120.500 0.068 0.000 2.786 289 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 289 R CA 0.000 56.124 56.100 0.040 0.000 0.921 289 R CB 0.000 30.334 30.300 0.056 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535