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 2esl_1_B DATA FIRST_RESID 32 DATA SEQUENCE RGPSVTAKVF FDVRIGDKDV GRIVIGLFGK VVPKTVENFV ALATGEKGYG DATA SEQUENCE YKGSKFHRVI KDFMIQGGDI TTGDGTGGVS IYGETFPDEN FKLKHYGIGW DATA SEQUENCE VSMANAGPDT NGSQFFITLT KPTWLDGKHV VFGKVIDGMT VVHSIELQAT DATA SEQUENCE DGHDRPLTNC SIINSGKIDV KTPFVVEIAD W 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.310 176.300 0.016 0.000 0.893 32 R CA 0.000 56.154 56.100 0.090 0.000 0.921 32 R CB 0.000 30.404 30.300 0.173 0.000 0.687 33 G N 0.552 109.282 108.800 -0.117 0.000 2.320 33 G HA2 0.402 4.361 3.960 -0.001 0.000 0.297 33 G HA3 0.402 4.361 3.960 -0.001 0.000 0.297 33 G C -3.321 170.975 174.900 -1.007 0.000 1.344 33 G CA -0.856 43.770 45.100 -0.790 0.000 0.851 33 G HN 0.446 nan 8.290 nan 0.000 0.567 34 P HA 0.436 nan 4.420 nan 0.000 0.274 34 P C -0.389 176.796 177.300 -0.191 0.000 1.237 34 P CA -0.073 62.576 63.100 -0.752 0.000 0.793 34 P CB 1.377 32.376 31.700 -1.170 0.000 0.977 35 S N 0.222 115.954 115.700 0.055 0.000 2.451 35 S HA 0.284 4.754 4.470 -0.001 0.000 0.301 35 S C -0.054 174.539 174.600 -0.011 0.000 1.116 35 S CA -0.721 57.487 58.200 0.014 0.000 1.093 35 S CB 0.823 64.019 63.200 -0.007 0.000 1.017 35 S HN 0.182 nan 8.310 nan 0.000 0.482 36 V N 3.989 123.632 119.914 -0.451 0.000 2.479 36 V HA 0.112 4.231 4.120 -0.001 0.000 0.281 36 V C 1.507 177.338 176.094 -0.438 0.000 1.031 36 V CA 0.574 62.428 62.300 -0.743 0.000 1.038 36 V CB 0.380 31.421 31.823 -1.304 0.000 0.981 36 V HN 1.147 nan 8.190 nan 0.000 0.478 37 T N 1.194 115.591 114.554 -0.262 0.000 2.985 37 T HA 0.624 4.973 4.350 -0.001 0.000 0.254 37 T C 0.329 174.978 174.700 -0.084 0.000 1.021 37 T CA 0.460 62.489 62.100 -0.118 0.000 0.957 37 T CB 0.582 69.421 68.868 -0.048 0.000 1.047 37 T HN 0.979 nan 8.240 nan 0.000 0.511 38 A N 0.528 123.276 122.820 -0.119 0.000 2.612 38 A HA 0.751 5.071 4.320 -0.001 0.000 0.293 38 A C -1.673 175.855 177.584 -0.093 0.000 1.075 38 A CA -1.091 50.906 52.037 -0.068 0.000 0.680 38 A CB 1.494 20.471 19.000 -0.038 0.000 1.279 38 A HN 0.228 nan 8.150 nan 0.000 0.411 39 K N 0.192 120.565 120.400 -0.044 0.000 2.375 39 K HA 0.727 5.046 4.320 -0.001 0.000 0.249 39 K C -1.497 175.083 176.600 -0.034 0.000 0.942 39 K CA -0.736 55.524 56.287 -0.045 0.000 0.806 39 K CB 2.694 35.193 32.500 -0.001 0.000 1.227 39 K HN 0.399 nan 8.250 nan 0.000 0.430 40 V N 3.275 123.143 119.914 -0.075 0.000 2.680 40 V HA 0.523 4.642 4.120 -0.001 0.000 0.309 40 V C -1.030 174.922 176.094 -0.238 0.000 1.052 40 V CA -0.821 61.360 62.300 -0.199 0.000 0.908 40 V CB 1.264 32.953 31.823 -0.223 0.000 1.001 40 V HN 0.683 nan 8.190 nan 0.000 0.431 41 F N 2.926 122.712 119.950 -0.274 0.000 2.522 41 F HA 0.910 5.436 4.527 -0.001 0.000 0.324 41 F C -1.477 174.191 175.800 -0.221 0.000 1.077 41 F CA -1.381 56.483 58.000 -0.227 0.000 0.944 41 F CB 1.344 40.302 39.000 -0.069 0.000 1.175 41 F HN 0.227 nan 8.300 nan 0.000 0.468 42 F N 1.703 121.805 119.950 0.253 0.000 2.507 42 F HA 0.360 4.886 4.527 -0.001 0.000 0.328 42 F C -0.597 175.386 175.800 0.305 0.000 1.136 42 F CA -1.427 56.702 58.000 0.215 0.000 0.930 42 F CB 1.428 40.549 39.000 0.202 0.000 1.166 42 F HN 0.453 nan 8.300 nan 0.000 0.436 43 D N 3.144 123.849 120.400 0.508 0.000 2.249 43 D HA 0.412 5.052 4.640 -0.001 0.000 0.246 43 D C -0.425 176.028 176.300 0.255 0.000 1.114 43 D CA 0.049 54.242 54.000 0.321 0.000 0.854 43 D CB 2.302 43.258 40.800 0.260 0.000 1.132 43 D HN 0.114 nan 8.370 nan 0.000 0.461 44 V N 3.107 123.146 119.914 0.209 0.000 2.513 44 V HA 0.436 4.555 4.120 -0.001 0.000 0.299 44 V C 0.310 176.478 176.094 0.124 0.000 1.035 44 V CA -0.815 61.594 62.300 0.183 0.000 0.889 44 V CB 2.127 34.067 31.823 0.195 0.000 0.988 44 V HN 0.355 nan 8.190 nan 0.000 0.440 45 R N 4.097 124.663 120.500 0.109 0.000 2.480 45 R HA 0.652 4.991 4.340 -0.001 0.000 0.306 45 R C -1.404 174.939 176.300 0.073 0.000 0.958 45 R CA -0.624 55.523 56.100 0.078 0.000 0.861 45 R CB 1.388 31.729 30.300 0.067 0.000 1.171 45 R HN 0.727 nan 8.270 nan 0.000 0.445 46 I N 5.537 126.140 120.570 0.055 0.000 2.328 46 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 46 I C 1.139 177.278 176.117 0.035 0.000 1.012 46 I CA 0.100 61.427 61.300 0.046 0.000 1.195 46 I CB 1.408 39.426 38.000 0.030 0.000 1.350 46 I HN 1.048 nan 8.210 nan 0.000 0.464 47 G N 6.007 114.829 108.800 0.036 0.000 2.629 47 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.313 47 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.313 47 G C 0.501 175.418 174.900 0.030 0.000 1.217 47 G CA 0.593 45.711 45.100 0.029 0.000 0.994 47 G HN 0.588 nan 8.290 nan 0.000 0.549 48 D N 1.956 122.371 120.400 0.025 0.000 2.360 48 D HA 0.147 4.786 4.640 -0.001 0.000 0.210 48 D C 0.728 177.043 176.300 0.026 0.000 1.047 48 D CA 0.564 54.578 54.000 0.024 0.000 0.854 48 D CB 0.199 41.011 40.800 0.020 0.000 0.936 48 D HN 0.524 nan 8.370 nan 0.000 0.514 49 K N 1.802 122.217 120.400 0.026 0.000 2.248 49 K HA 0.221 4.540 4.320 -0.001 0.000 0.281 49 K C -0.303 176.317 176.600 0.033 0.000 1.054 49 K CA -0.537 55.765 56.287 0.026 0.000 0.903 49 K CB 1.530 34.042 32.500 0.020 0.000 1.077 49 K HN -0.185 nan 8.250 nan 0.000 0.474 50 D N 2.594 123.014 120.400 0.034 0.000 2.417 50 D HA -0.008 4.631 4.640 -0.001 0.000 0.250 50 D C 1.163 177.486 176.300 0.039 0.000 1.166 50 D CA -0.005 54.021 54.000 0.043 0.000 0.881 50 D CB 1.372 42.196 40.800 0.040 0.000 1.164 50 D HN 0.416 nan 8.370 nan 0.000 0.467 51 V N -0.057 119.886 119.914 0.049 0.000 3.528 51 V HA 0.524 4.643 4.120 -0.001 0.000 0.294 51 V C 0.862 176.984 176.094 0.047 0.000 1.404 51 V CA 0.614 62.939 62.300 0.041 0.000 1.065 51 V CB -0.063 31.781 31.823 0.035 0.000 0.904 51 V HN 0.766 nan 8.190 nan 0.000 0.435 52 G N 0.934 109.770 108.800 0.059 0.000 2.362 52 G HA2 0.026 3.985 3.960 -0.001 0.000 0.517 52 G HA3 0.026 3.985 3.960 -0.001 0.000 0.517 52 G C -0.689 174.266 174.900 0.092 0.000 1.256 52 G CA -0.321 44.814 45.100 0.058 0.000 1.027 52 G HN 0.733 nan 8.290 nan 0.000 0.491 53 R N -0.494 120.057 120.500 0.084 0.000 2.599 53 R HA 0.732 5.072 4.340 -0.001 0.000 0.295 53 R C -0.551 175.824 176.300 0.126 0.000 0.963 53 R CA -0.928 55.247 56.100 0.126 0.000 0.883 53 R CB 0.972 31.312 30.300 0.068 0.000 1.171 53 R HN 0.533 nan 8.270 nan 0.000 0.450 54 I N 4.448 125.133 120.570 0.191 0.000 2.359 54 I HA 0.296 4.466 4.170 -0.001 0.000 0.294 54 I C -0.573 175.598 176.117 0.089 0.000 0.987 54 I CA -0.991 60.397 61.300 0.147 0.000 1.225 54 I CB 1.978 40.125 38.000 0.244 0.000 1.366 54 I HN 0.298 nan 8.210 nan 0.000 0.466 55 V N 7.591 127.519 119.914 0.023 0.000 2.448 55 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 55 V C -0.099 175.944 176.094 -0.084 0.000 1.025 55 V CA -0.477 61.812 62.300 -0.017 0.000 0.859 55 V CB 1.804 33.629 31.823 0.003 0.000 0.988 55 V HN 0.471 nan 8.190 nan 0.000 0.431 56 I N 3.917 124.403 120.570 -0.139 0.000 2.355 56 I HA 0.519 4.688 4.170 -0.001 0.000 0.288 56 I C 0.957 176.937 176.117 -0.228 0.000 0.999 56 I CA -0.246 60.932 61.300 -0.204 0.000 1.163 56 I CB 1.683 39.551 38.000 -0.219 0.000 1.316 56 I HN 0.723 nan 8.210 nan 0.000 0.454 57 G N 7.217 115.824 108.800 -0.321 0.000 2.403 57 G HA2 0.573 4.532 3.960 -0.001 0.000 0.259 57 G HA3 0.573 4.532 3.960 -0.001 0.000 0.259 57 G C -0.652 173.836 174.900 -0.687 0.000 1.244 57 G CA -0.335 44.492 45.100 -0.456 0.000 0.849 57 G HN 0.455 nan 8.290 nan 0.000 0.532 58 L N 1.319 122.183 121.223 -0.599 0.000 2.365 58 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 58 L C -0.799 175.767 176.870 -0.507 0.000 1.000 58 L CA -0.790 53.770 54.840 -0.466 0.000 0.819 58 L CB 2.191 44.173 42.059 -0.127 0.000 1.284 58 L HN 0.427 nan 8.230 nan 0.000 0.418 59 F N 1.458 121.389 119.950 -0.032 0.000 2.467 59 F HA 0.258 4.784 4.527 -0.001 0.000 0.349 59 F C 1.462 177.277 175.800 0.026 0.000 1.182 59 F CA -0.573 57.410 58.000 -0.029 0.000 1.279 59 F CB 0.449 39.445 39.000 -0.008 0.000 1.626 59 F HN 0.613 nan 8.300 nan 0.000 0.596 60 G N 1.239 110.099 108.800 0.100 0.000 2.598 60 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 60 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 60 G C 1.839 176.797 174.900 0.096 0.000 1.131 60 G CA 0.328 45.479 45.100 0.085 0.000 0.785 60 G HN 0.389 nan 8.290 nan 0.000 0.539 61 K N 0.637 121.109 120.400 0.119 0.000 2.361 61 K HA 0.177 4.497 4.320 -0.001 0.000 0.194 61 K C 1.706 178.391 176.600 0.143 0.000 1.032 61 K CA 0.496 56.851 56.287 0.114 0.000 1.048 61 K CB -0.216 32.347 32.500 0.105 0.000 0.842 61 K HN 0.195 nan 8.250 nan 0.000 0.526 62 V N 1.477 121.505 119.914 0.190 0.000 2.426 62 V HA -0.020 4.099 4.120 -0.001 0.000 0.242 62 V C 1.347 177.534 176.094 0.155 0.000 1.036 62 V CA 1.079 63.499 62.300 0.200 0.000 1.044 62 V CB 0.285 32.258 31.823 0.249 0.000 0.688 62 V HN 0.269 nan 8.190 nan 0.000 0.462 63 V N -2.201 117.814 119.914 0.169 0.000 2.384 63 V HA 0.412 4.531 4.120 -0.001 0.000 0.257 63 V C -1.728 174.438 176.094 0.119 0.000 0.969 63 V CA -1.374 61.008 62.300 0.137 0.000 0.910 63 V CB 0.653 32.578 31.823 0.170 0.000 1.150 63 V HN 0.183 nan 8.190 nan 0.000 0.481 64 P HA -0.183 nan 4.420 nan 0.000 0.215 64 P C 1.473 178.808 177.300 0.059 0.000 1.153 64 P CA 1.546 64.685 63.100 0.066 0.000 0.853 64 P CB 0.593 32.320 31.700 0.045 0.000 0.788 65 K N -0.717 119.712 120.400 0.049 0.000 2.057 65 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 65 K C 2.023 178.675 176.600 0.086 0.000 1.050 65 K CA 1.628 57.934 56.287 0.031 0.000 0.935 65 K CB -0.288 32.167 32.500 -0.075 0.000 0.715 65 K HN 0.049 nan 8.250 nan 0.000 0.439 66 T N 0.508 115.142 114.554 0.133 0.000 2.857 66 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 66 T C 1.838 176.507 174.700 -0.052 0.000 1.048 66 T CA 1.007 63.188 62.100 0.135 0.000 1.139 66 T CB -0.023 68.925 68.868 0.134 0.000 0.874 66 T HN -0.040 nan 8.240 nan 0.000 0.455 67 V N 1.519 121.442 119.914 0.015 0.000 2.343 67 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 67 V C 2.559 178.687 176.094 0.056 0.000 1.051 67 V CA 1.801 64.133 62.300 0.052 0.000 1.036 67 V CB -0.538 31.341 31.823 0.095 0.000 0.654 67 V HN 0.543 nan 8.190 nan 0.000 0.451 68 E N 0.493 120.713 120.200 0.032 0.000 2.058 68 E HA -0.320 4.029 4.350 -0.001 0.000 0.194 68 E C 2.090 178.637 176.600 -0.087 0.000 0.997 68 E CA 1.871 58.267 56.400 -0.006 0.000 0.801 68 E CB -0.189 29.531 29.700 0.035 0.000 0.746 68 E HN 0.650 nan 8.360 nan 0.000 0.450 69 N N -0.269 118.352 118.700 -0.133 0.000 2.043 69 N HA -0.223 4.516 4.740 -0.001 0.000 0.193 69 N C 1.677 177.122 175.510 -0.108 0.000 1.037 69 N CA 1.639 54.533 53.050 -0.259 0.000 0.851 69 N CB -0.471 37.831 38.487 -0.308 0.000 1.027 69 N HN 0.196 nan 8.380 nan 0.000 0.422 70 F N 0.403 120.263 119.950 -0.150 0.000 2.134 70 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 70 F C 2.112 177.905 175.800 -0.011 0.000 1.097 70 F CA 1.067 59.049 58.000 -0.029 0.000 1.264 70 F CB -0.440 38.487 39.000 -0.121 0.000 1.001 70 F HN -0.068 nan 8.300 nan 0.000 0.479 71 V N 0.275 120.205 119.914 0.028 0.000 2.261 71 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 71 V C 2.717 178.700 176.094 -0.185 0.000 1.047 71 V CA 1.849 64.101 62.300 -0.081 0.000 1.015 71 V CB -1.595 30.212 31.823 -0.028 0.000 0.642 71 V HN 0.443 nan 8.190 nan 0.000 0.446 72 A N -0.251 122.448 122.820 -0.201 0.000 1.940 72 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 72 A C 2.213 179.587 177.584 -0.350 0.000 1.176 72 A CA 1.822 53.701 52.037 -0.264 0.000 0.631 72 A CB -0.577 18.252 19.000 -0.285 0.000 0.814 72 A HN 0.519 nan 8.150 nan 0.000 0.446 73 L N -0.943 120.028 121.223 -0.420 0.000 2.083 73 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 73 L C 3.070 179.639 176.870 -0.502 0.000 1.083 73 L CA 0.941 55.414 54.840 -0.611 0.000 0.752 73 L CB -0.564 40.876 42.059 -1.031 0.000 0.899 73 L HN 0.447 nan 8.230 nan 0.000 0.433 74 A N 0.291 122.916 122.820 -0.324 0.000 1.902 74 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 74 A C 2.440 179.902 177.584 -0.203 0.000 1.181 74 A CA 2.247 54.193 52.037 -0.151 0.000 0.623 74 A CB -0.886 17.941 19.000 -0.289 0.000 0.818 74 A HN 0.509 nan 8.150 nan 0.000 0.443 75 T N -4.236 110.183 114.554 -0.224 0.000 2.985 75 T HA 0.335 4.684 4.350 -0.001 0.000 0.266 75 T C 1.522 176.119 174.700 -0.172 0.000 1.076 75 T CA 1.236 63.227 62.100 -0.182 0.000 1.135 75 T CB -0.336 68.439 68.868 -0.156 0.000 0.890 75 T HN 1.767 nan 8.240 nan 0.000 0.480 76 G N 2.329 110.993 108.800 -0.228 0.000 2.147 76 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.244 76 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.244 76 G C 0.608 175.353 174.900 -0.259 0.000 1.005 76 G CA 0.592 45.546 45.100 -0.243 0.000 0.713 76 G HN 0.809 nan 8.290 nan 0.000 0.515 77 E N -0.150 119.895 120.200 -0.260 0.000 2.338 77 E HA -0.052 4.297 4.350 -0.001 0.000 0.197 77 E C 1.640 178.083 176.600 -0.262 0.000 1.007 77 E CA 0.895 57.165 56.400 -0.217 0.000 0.849 77 E CB -0.115 29.478 29.700 -0.177 0.000 0.774 77 E HN 0.390 nan 8.360 nan 0.000 0.506 78 K N 0.152 120.296 120.400 -0.427 0.000 2.404 78 K HA 0.120 4.439 4.320 -0.001 0.000 0.194 78 K C 1.078 177.405 176.600 -0.456 0.000 1.023 78 K CA 0.636 56.631 56.287 -0.487 0.000 1.094 78 K CB 0.978 33.035 32.500 -0.738 0.000 0.841 78 K HN 0.376 nan 8.250 nan 0.000 0.523 79 G N 1.585 110.171 108.800 -0.356 0.000 2.175 79 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 79 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 79 G C -0.159 174.705 174.900 -0.061 0.000 0.982 79 G CA 0.562 45.571 45.100 -0.152 0.000 0.641 79 G HN 0.419 nan 8.290 nan 0.000 0.527 80 Y N -2.318 117.919 120.300 -0.105 0.000 2.625 80 Y HA 0.817 5.366 4.550 -0.001 0.000 0.338 80 Y C 0.510 176.308 175.900 -0.170 0.000 1.123 80 Y CA -0.875 57.156 58.100 -0.115 0.000 1.046 80 Y CB 1.133 39.529 38.460 -0.107 0.000 1.299 80 Y HN 1.304 nan 8.280 nan 0.000 0.464 81 G N -0.332 108.462 108.800 -0.010 0.000 2.344 81 G HA2 0.085 4.045 3.960 -0.001 0.000 0.282 81 G HA3 0.085 4.045 3.960 -0.001 0.000 0.282 81 G C -1.298 173.518 174.900 -0.139 0.000 1.281 81 G CA -0.621 44.348 45.100 -0.218 0.000 0.877 81 G HN 0.520 nan 8.290 nan 0.000 0.494 82 Y N 0.750 121.011 120.300 -0.065 0.000 2.457 82 Y HA 0.230 4.779 4.550 -0.001 0.000 0.292 82 Y C 1.970 177.803 175.900 -0.111 0.000 1.125 82 Y CA 0.798 58.840 58.100 -0.097 0.000 1.254 82 Y CB 0.036 38.413 38.460 -0.137 0.000 1.012 82 Y HN 0.382 nan 8.280 nan 0.000 0.555 83 K N 0.392 120.832 120.400 0.067 0.000 2.472 83 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 83 K C 1.172 177.784 176.600 0.021 0.000 1.028 83 K CA 1.076 57.385 56.287 0.036 0.000 1.045 83 K CB -0.192 32.322 32.500 0.024 0.000 0.902 83 K HN 0.519 nan 8.250 nan 0.000 0.478 84 G N 2.347 111.154 108.800 0.013 0.000 2.179 84 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 84 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 84 G C 0.042 174.934 174.900 -0.013 0.000 0.977 84 G CA 0.479 45.582 45.100 0.006 0.000 0.641 84 G HN 0.853 nan 8.290 nan 0.000 0.533 85 S N -0.746 114.933 115.700 -0.036 0.000 2.681 85 S HA 0.795 5.264 4.470 -0.001 0.000 0.270 85 S C 0.014 174.529 174.600 -0.142 0.000 1.209 85 S CA -0.123 58.036 58.200 -0.068 0.000 0.988 85 S CB 2.115 65.293 63.200 -0.036 0.000 1.006 85 S HN 0.477 nan 8.310 nan 0.000 0.558 86 K N -0.475 119.832 120.400 -0.154 0.000 2.350 86 K HA 0.472 4.791 4.320 -0.001 0.000 0.241 86 K C -1.479 174.951 176.600 -0.285 0.000 0.994 86 K CA -0.606 55.600 56.287 -0.135 0.000 0.839 86 K CB 1.134 33.632 32.500 -0.005 0.000 1.244 86 K HN 0.545 nan 8.250 nan 0.000 0.443 87 F N 3.424 123.347 119.950 -0.044 0.000 2.405 87 F HA 0.094 4.621 4.527 -0.001 0.000 0.358 87 F C 1.712 177.470 175.800 -0.069 0.000 1.151 87 F CA -0.169 57.769 58.000 -0.104 0.000 1.161 87 F CB 0.273 39.203 39.000 -0.116 0.000 1.245 87 F HN 0.618 nan 8.300 nan 0.000 0.545 88 H N 1.937 121.015 119.070 0.014 0.000 2.551 88 H HA 0.224 4.779 4.556 -0.001 0.000 0.266 88 H C 0.295 175.645 175.328 0.037 0.000 0.964 88 H CA -0.006 56.051 56.048 0.014 0.000 1.180 88 H CB 0.391 30.139 29.762 -0.023 0.000 1.408 88 H HN 0.501 nan 8.280 nan 0.000 0.563 89 R N 0.935 121.219 120.500 -0.360 0.000 2.510 89 R HA 0.468 4.808 4.340 -0.001 0.000 0.294 89 R C -2.147 174.072 176.300 -0.134 0.000 1.056 89 R CA -0.470 55.504 56.100 -0.210 0.000 0.918 89 R CB 1.998 32.123 30.300 -0.291 0.000 1.187 89 R HN 0.015 nan 8.270 nan 0.000 0.437 90 V N 6.832 126.718 119.914 -0.047 0.000 2.525 90 V HA 0.499 4.619 4.120 -0.001 0.000 0.299 90 V C -0.514 175.581 176.094 0.002 0.000 1.034 90 V CA -0.568 61.710 62.300 -0.037 0.000 0.863 90 V CB 1.899 33.708 31.823 -0.024 0.000 0.999 90 V HN 0.679 nan 8.190 nan 0.000 0.423 91 I N 4.589 125.167 120.570 0.013 0.000 2.448 91 I HA 0.376 4.546 4.170 -0.001 0.000 0.281 91 I C 0.199 176.383 176.117 0.112 0.000 1.027 91 I CA -0.659 60.699 61.300 0.097 0.000 1.111 91 I CB 1.683 39.821 38.000 0.231 0.000 1.236 91 I HN 0.555 nan 8.210 nan 0.000 0.452 92 K N 5.928 126.381 120.400 0.088 0.000 2.530 92 K HA -0.125 4.194 4.320 -0.001 0.000 0.280 92 K C 0.021 176.707 176.600 0.143 0.000 1.004 92 K CA 0.803 57.147 56.287 0.095 0.000 1.071 92 K CB 0.294 32.838 32.500 0.073 0.000 0.876 92 K HN 0.627 nan 8.250 nan 0.000 0.487 93 D N 1.927 122.416 120.400 0.148 0.000 2.983 93 D HA -0.246 4.393 4.640 -0.001 0.000 0.225 93 D C -0.194 176.275 176.300 0.282 0.000 1.174 93 D CA 1.423 55.529 54.000 0.176 0.000 0.831 93 D CB -0.925 39.960 40.800 0.142 0.000 1.104 93 D HN 0.536 nan 8.370 nan 0.000 0.421 94 F N -0.073 119.928 119.950 0.084 0.000 2.182 94 F HA 0.441 4.968 4.527 -0.001 0.000 0.254 94 F C -0.041 175.809 175.800 0.083 0.000 0.972 94 F CA 1.039 59.098 58.000 0.097 0.000 1.182 94 F CB 0.159 39.212 39.000 0.087 0.000 1.382 94 F HN -0.047 nan 8.300 nan 0.000 0.718 95 M N 1.199 120.596 119.600 -0.338 0.000 2.895 95 M HA 0.437 4.916 4.480 -0.001 0.000 0.271 95 M C -1.798 174.369 176.300 -0.222 0.000 1.174 95 M CA -0.966 54.118 55.300 -0.359 0.000 0.816 95 M CB 1.873 34.061 32.600 -0.687 0.000 1.647 95 M HN 0.203 nan 8.290 nan 0.000 0.506 96 I N -0.892 119.612 120.570 -0.111 0.000 2.530 96 I HA 0.801 4.970 4.170 -0.001 0.000 0.297 96 I C -1.285 174.835 176.117 0.005 0.000 1.011 96 I CA -0.576 60.666 61.300 -0.097 0.000 1.107 96 I CB 2.024 39.896 38.000 -0.214 0.000 1.285 96 I HN 0.960 nan 8.210 nan 0.000 0.436 97 Q N 4.126 123.902 119.800 -0.039 0.000 2.340 97 Q HA 0.753 5.092 4.340 -0.001 0.000 0.268 97 Q C -0.946 174.884 176.000 -0.283 0.000 1.031 97 Q CA -0.607 55.101 55.803 -0.159 0.000 0.804 97 Q CB 2.354 30.916 28.738 -0.292 0.000 1.286 97 Q HN 1.089 nan 8.270 nan 0.000 0.448 98 G N 0.179 108.649 108.800 -0.550 0.000 2.911 98 G HA2 0.560 4.520 3.960 -0.001 0.000 0.299 98 G HA3 0.560 4.520 3.960 -0.001 0.000 0.299 98 G C 0.112 174.670 174.900 -0.570 0.000 1.283 98 G CA -0.253 44.418 45.100 -0.715 0.000 0.805 98 G HN 1.148 nan 8.290 nan 0.000 0.548 99 G N -0.474 108.103 108.800 -0.372 0.000 2.160 99 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 99 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 99 G C 0.123 175.162 174.900 0.232 0.000 1.008 99 G CA 0.739 45.943 45.100 0.173 0.000 0.724 99 G HN 0.869 nan 8.290 nan 0.000 0.514 100 D N 0.755 121.199 120.400 0.073 0.000 2.453 100 D HA 0.304 4.944 4.640 -0.001 0.000 0.223 100 D C 1.837 178.138 176.300 0.002 0.000 1.183 100 D CA -0.346 53.654 54.000 0.000 0.000 0.933 100 D CB -0.424 40.250 40.800 -0.211 0.000 1.038 100 D HN 0.614 nan 8.370 nan 0.000 0.513 101 I N 0.797 121.397 120.570 0.050 0.000 3.793 101 I HA 0.106 4.276 4.170 -0.001 0.000 0.315 101 I C 1.029 177.137 176.117 -0.014 0.000 1.275 101 I CA -0.001 61.318 61.300 0.033 0.000 1.214 101 I CB 0.082 38.114 38.000 0.053 0.000 1.018 101 I HN 0.174 nan 8.210 nan 0.000 0.439 102 T N -1.488 113.046 114.554 -0.033 0.000 3.610 102 T HA 0.044 4.393 4.350 -0.001 0.000 0.209 102 T C 1.846 176.515 174.700 -0.053 0.000 0.889 102 T CA 1.104 63.173 62.100 -0.052 0.000 1.469 102 T CB -0.781 68.049 68.868 -0.064 0.000 1.557 102 T HN 0.333 nan 8.240 nan 0.000 0.431 103 T N -0.990 113.527 114.554 -0.062 0.000 2.857 103 T HA 0.315 4.664 4.350 -0.001 0.000 0.266 103 T C 2.064 176.713 174.700 -0.084 0.000 1.048 103 T CA 1.400 63.460 62.100 -0.067 0.000 1.139 103 T CB -1.090 67.737 68.868 -0.068 0.000 0.874 103 T HN 1.580 nan 8.240 nan 0.000 0.455 104 G N 2.301 111.030 108.800 -0.118 0.000 2.157 104 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 104 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 104 G C 0.380 175.154 174.900 -0.210 0.000 0.979 104 G CA 0.572 45.585 45.100 -0.144 0.000 0.650 104 G HN 0.786 nan 8.290 nan 0.000 0.529 105 D N -0.682 119.580 120.400 -0.230 0.000 2.395 105 D HA 0.422 5.062 4.640 -0.001 0.000 0.213 105 D C 1.724 177.841 176.300 -0.306 0.000 1.110 105 D CA 0.596 54.467 54.000 -0.214 0.000 0.835 105 D CB -0.313 40.410 40.800 -0.127 0.000 0.965 105 D HN 1.520 nan 8.370 nan 0.000 0.505 106 G N -0.280 108.172 108.800 -0.579 0.000 2.213 106 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.236 106 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.236 106 G C 1.187 176.017 174.900 -0.118 0.000 0.991 106 G CA 0.461 45.304 45.100 -0.428 0.000 0.629 106 G HN 0.349 nan 8.290 nan 0.000 0.517 107 T N 0.485 114.973 114.554 -0.111 0.000 3.067 107 T HA 0.431 4.780 4.350 -0.001 0.000 0.257 107 T C 1.552 176.233 174.700 -0.032 0.000 1.105 107 T CA 1.612 63.686 62.100 -0.044 0.000 1.104 107 T CB 0.240 69.083 68.868 -0.042 0.000 0.925 107 T HN 0.940 nan 8.240 nan 0.000 0.498 108 G N -0.442 108.323 108.800 -0.058 0.000 2.990 108 G HA2 0.624 4.583 3.960 -0.001 0.000 0.208 108 G HA3 0.624 4.583 3.960 -0.001 0.000 0.208 108 G C -0.060 174.842 174.900 0.004 0.000 1.334 108 G CA -0.204 44.877 45.100 -0.031 0.000 1.024 108 G HN 0.589 nan 8.290 nan 0.000 0.574 109 G N -2.809 105.994 108.800 0.005 0.000 2.650 109 G HA2 0.426 4.385 3.960 -0.001 0.000 0.686 109 G HA3 0.426 4.385 3.960 -0.001 0.000 0.686 109 G C -1.170 173.750 174.900 0.033 0.000 1.205 109 G CA 0.074 45.201 45.100 0.045 0.000 0.781 109 G HN 1.743 nan 8.290 nan 0.000 0.648 110 V N 1.007 120.935 119.914 0.024 0.000 3.012 110 V HA 0.891 5.011 4.120 -0.001 0.000 0.307 110 V C 0.540 176.666 176.094 0.054 0.000 1.166 110 V CA 0.523 62.822 62.300 -0.002 0.000 0.974 110 V CB 2.161 33.892 31.823 -0.152 0.000 1.040 110 V HN 2.423 nan 8.190 nan 0.000 0.428 111 S N 5.074 120.840 115.700 0.110 0.000 2.693 111 S HA 0.444 4.914 4.470 -0.001 0.000 0.276 111 S C 1.304 175.871 174.600 -0.055 0.000 1.192 111 S CA -0.037 58.213 58.200 0.084 0.000 0.994 111 S CB 1.208 64.574 63.200 0.277 0.000 1.012 111 S HN 1.318 nan 8.310 nan 0.000 0.550 112 I N -1.836 118.558 120.570 -0.294 0.000 2.916 112 I HA -0.005 4.164 4.170 -0.001 0.000 0.267 112 I C 0.656 176.551 176.117 -0.370 0.000 1.263 112 I CA 0.991 62.088 61.300 -0.338 0.000 1.471 112 I CB -0.566 37.105 38.000 -0.548 0.000 1.089 112 I HN 0.603 nan 8.210 nan 0.000 0.468 113 Y N 2.161 122.423 120.300 -0.064 0.000 2.458 113 Y HA 0.607 5.156 4.550 -0.001 0.000 0.256 113 Y C 1.300 177.210 175.900 0.017 0.000 1.159 113 Y CA -0.206 57.863 58.100 -0.052 0.000 1.261 113 Y CB -0.039 38.348 38.460 -0.121 0.000 1.119 113 Y HN 0.370 nan 8.280 nan 0.000 0.524 114 G N -0.302 108.574 108.800 0.126 0.000 2.343 114 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.465 114 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.465 114 G C 0.274 175.236 174.900 0.104 0.000 1.282 114 G CA -0.423 44.737 45.100 0.100 0.000 0.996 114 G HN 0.017 nan 8.290 nan 0.000 0.521 115 E N -0.567 119.677 120.200 0.073 0.000 2.065 115 E HA -0.117 4.233 4.350 -0.001 0.000 0.201 115 E C 1.520 178.201 176.600 0.135 0.000 1.016 115 E CA 2.277 58.718 56.400 0.068 0.000 0.818 115 E CB -0.130 29.598 29.700 0.047 0.000 0.749 115 E HN 0.891 nan 8.360 nan 0.000 0.453 116 T N -2.410 112.249 114.554 0.176 0.000 2.865 116 T HA 0.549 4.899 4.350 -0.001 0.000 0.294 116 T C -0.648 174.264 174.700 0.353 0.000 1.119 116 T CA -1.064 61.168 62.100 0.220 0.000 1.007 116 T CB 1.554 70.482 68.868 0.099 0.000 1.225 116 T HN 0.149 nan 8.240 nan 0.000 0.515 117 F N -1.718 118.305 119.950 0.121 0.000 2.599 117 F HA 0.867 5.394 4.527 -0.001 0.000 0.311 117 F C -3.294 172.537 175.800 0.051 0.000 1.076 117 F CA -2.986 55.067 58.000 0.089 0.000 0.937 117 F CB 0.693 39.773 39.000 0.133 0.000 1.282 117 F HN 0.378 nan 8.300 nan 0.000 0.460 118 P HA 0.066 nan 4.420 nan 0.000 0.272 118 P C -1.016 176.202 177.300 -0.137 0.000 1.230 118 P CA -0.127 62.947 63.100 -0.044 0.000 0.788 118 P CB 0.532 32.240 31.700 0.013 0.000 0.949 119 D N 1.592 121.909 120.400 -0.139 0.000 2.412 119 D HA -0.063 4.576 4.640 -0.001 0.000 0.257 119 D C 1.170 177.328 176.300 -0.238 0.000 1.217 119 D CA 0.466 54.325 54.000 -0.235 0.000 0.897 119 D CB 0.458 41.125 40.800 -0.222 0.000 1.132 119 D HN 0.532 nan 8.370 nan 0.000 0.493 120 E N 2.750 122.837 120.200 -0.187 0.000 2.047 120 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 120 E C 0.034 176.526 176.600 -0.180 0.000 0.987 120 E CA 0.957 57.297 56.400 -0.100 0.000 0.799 120 E CB 0.315 30.021 29.700 0.010 0.000 0.752 120 E HN 0.662 nan 8.360 nan 0.000 0.449 121 N N -2.975 115.520 118.700 -0.341 0.000 3.533 121 N HA 0.068 4.807 4.740 -0.001 0.000 0.229 121 N C -1.401 173.773 175.510 -0.559 0.000 1.418 121 N CA -0.649 52.187 53.050 -0.357 0.000 0.880 121 N CB -0.167 38.261 38.487 -0.099 0.000 1.415 121 N HN -0.036 nan 8.380 nan 0.000 0.491 122 F N -0.196 119.782 119.950 0.046 0.000 2.908 122 F HA 0.482 5.009 4.527 -0.001 0.000 0.328 122 F C 1.403 177.218 175.800 0.026 0.000 1.211 122 F CA -0.654 57.368 58.000 0.037 0.000 1.291 122 F CB 0.660 39.679 39.000 0.030 0.000 0.962 122 F HN 0.395 nan 8.300 nan 0.000 0.505 123 K N 0.379 120.861 120.400 0.137 0.000 2.057 123 K HA -0.030 4.290 4.320 -0.001 0.000 0.207 123 K C 0.597 177.317 176.600 0.199 0.000 1.049 123 K CA 1.004 57.375 56.287 0.140 0.000 0.931 123 K CB 0.130 32.714 32.500 0.140 0.000 0.714 123 K HN 0.286 nan 8.250 nan 0.000 0.440 124 L N 1.615 122.925 121.223 0.146 0.000 2.334 124 L HA 0.162 4.502 4.340 -0.001 0.000 0.277 124 L C 0.244 176.955 176.870 -0.264 0.000 1.075 124 L CA -0.639 54.223 54.840 0.036 0.000 0.804 124 L CB 1.021 43.087 42.059 0.012 0.000 1.174 124 L HN -0.022 nan 8.230 nan 0.000 0.438 125 K N 0.457 120.361 120.400 -0.826 0.000 2.245 125 K HA 0.370 4.689 4.320 -0.001 0.000 0.234 125 K C -0.706 175.137 176.600 -1.261 0.000 1.021 125 K CA -0.923 54.776 56.287 -0.980 0.000 0.898 125 K CB 0.896 32.789 32.500 -1.011 0.000 1.163 125 K HN 0.394 nan 8.250 nan 0.000 0.459 126 H N 1.142 119.803 119.070 -0.681 0.000 2.923 126 H HA 0.107 4.663 4.556 -0.001 0.000 0.251 126 H C 0.162 175.133 175.328 -0.596 0.000 1.741 126 H CA 0.072 55.821 56.048 -0.498 0.000 1.387 126 H CB -0.642 28.983 29.762 -0.228 0.000 1.740 126 H HN 0.456 nan 8.280 nan 0.000 0.544 127 Y N 0.788 120.618 120.300 -0.784 0.000 2.497 127 Y HA 0.078 4.627 4.550 -0.001 0.000 0.292 127 Y C 1.775 177.508 175.900 -0.278 0.000 1.137 127 Y CA 0.763 58.487 58.100 -0.628 0.000 1.285 127 Y CB 0.454 38.363 38.460 -0.919 0.000 0.991 127 Y HN 0.690 nan 8.280 nan 0.000 0.556 128 G N -1.045 107.757 108.800 0.004 0.000 2.360 128 G HA2 0.269 4.228 3.960 -0.001 0.000 0.276 128 G HA3 0.269 4.228 3.960 -0.001 0.000 0.276 128 G C -1.606 173.516 174.900 0.370 0.000 1.256 128 G CA -1.131 44.096 45.100 0.212 0.000 0.890 128 G HN -0.142 nan 8.290 nan 0.000 0.486 129 I N 1.708 122.455 120.570 0.294 0.000 2.634 129 I HA 0.430 4.599 4.170 -0.001 0.000 0.284 129 I C 1.564 177.814 176.117 0.223 0.000 1.124 129 I CA 1.876 63.310 61.300 0.223 0.000 1.417 129 I CB 1.083 39.162 38.000 0.131 0.000 1.396 129 I HN 1.865 nan 8.210 nan 0.000 0.571 130 G N 3.315 112.191 108.800 0.127 0.000 2.157 130 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 130 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 130 G C -0.253 174.544 174.900 -0.171 0.000 0.979 130 G CA -0.565 44.516 45.100 -0.031 0.000 0.650 130 G HN 0.495 nan 8.290 nan 0.000 0.529 131 W N -0.334 120.950 121.300 -0.026 0.000 2.251 131 W HA 0.579 5.238 4.660 -0.001 0.000 0.329 131 W C 0.373 176.751 176.519 -0.234 0.000 1.234 131 W CA -0.530 56.756 57.345 -0.098 0.000 1.228 131 W CB 1.243 30.663 29.460 -0.066 0.000 1.135 131 W HN 0.141 nan 8.180 nan 0.000 0.576 132 V N 2.825 122.588 119.914 -0.251 0.000 2.495 132 V HA 0.642 4.761 4.120 -0.001 0.000 0.298 132 V C -0.255 175.295 176.094 -0.907 0.000 1.031 132 V CA -0.834 61.121 62.300 -0.574 0.000 0.871 132 V CB 1.281 32.657 31.823 -0.745 0.000 0.988 132 V HN 0.514 nan 8.190 nan 0.000 0.432 133 S N 4.399 119.622 115.700 -0.795 0.000 2.579 133 S HA 0.721 5.190 4.470 -0.001 0.000 0.272 133 S C -0.999 173.637 174.600 0.060 0.000 1.141 133 S CA -0.784 57.138 58.200 -0.465 0.000 0.843 133 S CB 1.716 64.523 63.200 -0.654 0.000 1.122 133 S HN 0.532 nan 8.310 nan 0.000 0.468 134 M N 3.174 123.081 119.600 0.512 0.000 2.146 134 M HA 0.426 4.905 4.480 -0.001 0.000 0.357 134 M C 0.573 177.320 176.300 0.745 0.000 1.261 134 M CA -0.358 55.306 55.300 0.607 0.000 1.106 134 M CB 0.336 33.190 32.600 0.423 0.000 1.612 134 M HN 0.802 nan 8.290 nan 0.000 0.470 135 A N 4.545 127.782 122.820 0.694 0.000 2.346 135 A HA 0.576 4.896 4.320 -0.001 0.000 0.252 135 A C 0.234 178.094 177.584 0.460 0.000 1.089 135 A CA -0.243 52.160 52.037 0.609 0.000 0.797 135 A CB 0.205 19.452 19.000 0.412 0.000 1.047 135 A HN 0.972 nan 8.150 nan 0.000 0.494 136 N N -2.255 116.680 118.700 0.392 0.000 3.106 136 N HA 0.581 5.320 4.740 -0.001 0.000 0.253 136 N C -0.850 174.762 175.510 0.171 0.000 1.506 136 N CA -0.059 53.121 53.050 0.217 0.000 0.876 136 N CB 1.143 39.700 38.487 0.116 0.000 1.452 136 N HN 0.805 nan 8.380 nan 0.000 0.542 137 A N -0.862 122.021 122.820 0.105 0.000 2.812 137 A HA 0.802 5.121 4.320 -0.001 0.000 0.294 137 A C 0.676 178.294 177.584 0.057 0.000 1.014 137 A CA 0.221 52.310 52.037 0.086 0.000 1.024 137 A CB -1.274 17.770 19.000 0.074 0.000 1.162 137 A HN 1.719 nan 8.150 nan 0.000 0.511 138 G N -0.081 108.744 108.800 0.042 0.000 2.434 138 G HA2 0.116 4.076 3.960 -0.001 0.000 0.671 138 G HA3 0.116 4.076 3.960 -0.001 0.000 0.671 138 G C -3.405 171.501 174.900 0.010 0.000 1.280 138 G CA -0.764 44.347 45.100 0.018 0.000 0.975 138 G HN 0.157 nan 8.290 nan 0.000 0.510 139 P HA 0.303 nan 4.420 nan 0.000 0.266 139 P C -0.339 176.979 177.300 0.031 0.000 1.195 139 P CA 0.834 63.960 63.100 0.042 0.000 0.768 139 P CB 0.243 31.971 31.700 0.047 0.000 0.838 140 D N 0.215 120.630 120.400 0.025 0.000 2.689 140 D HA -0.133 4.506 4.640 -0.001 0.000 0.237 140 D C -0.077 176.204 176.300 -0.032 0.000 1.148 140 D CA 1.591 55.580 54.000 -0.018 0.000 0.656 140 D CB -1.939 38.866 40.800 0.007 0.000 1.050 140 D HN 0.537 nan 8.370 nan 0.000 0.426 141 T N -2.970 111.558 114.554 -0.043 0.000 3.533 141 T HA 0.131 4.480 4.350 -0.001 0.000 0.275 141 T C 0.182 174.856 174.700 -0.044 0.000 1.000 141 T CA -0.771 61.318 62.100 -0.019 0.000 1.015 141 T CB 0.273 69.156 68.868 0.026 0.000 1.153 141 T HN -0.037 nan 8.240 nan 0.000 0.504 142 N N 1.231 119.801 118.700 -0.216 0.000 2.497 142 N HA 0.418 5.157 4.740 -0.001 0.000 0.268 142 N C 0.751 176.220 175.510 -0.069 0.000 1.171 142 N CA 0.326 53.199 53.050 -0.296 0.000 0.948 142 N CB 1.764 39.675 38.487 -0.960 0.000 1.069 142 N HN 0.615 nan 8.380 nan 0.000 0.460 143 G N 0.468 109.365 108.800 0.162 0.000 2.851 143 G HA2 0.060 4.019 3.960 -0.001 0.000 0.208 143 G HA3 0.060 4.019 3.960 -0.001 0.000 0.208 143 G C 0.675 175.794 174.900 0.365 0.000 1.894 143 G CA 0.056 45.322 45.100 0.276 0.000 0.732 143 G HN 0.525 nan 8.290 nan 0.000 0.802 144 S N -0.900 114.994 115.700 0.324 0.000 2.554 144 S HA 0.271 4.740 4.470 -0.001 0.000 0.227 144 S C 0.768 175.747 174.600 0.631 0.000 1.050 144 S CA -0.134 58.321 58.200 0.426 0.000 0.927 144 S CB 0.130 63.498 63.200 0.280 0.000 0.859 144 S HN 0.386 nan 8.310 nan 0.000 0.494 145 Q N 1.296 121.369 119.800 0.456 0.000 2.364 145 Q HA 0.476 4.815 4.340 -0.001 0.000 0.267 145 Q C -0.783 175.544 176.000 0.546 0.000 0.999 145 Q CA 0.085 56.133 55.803 0.409 0.000 0.886 145 Q CB 0.508 29.418 28.738 0.286 0.000 1.243 145 Q HN 0.658 nan 8.270 nan 0.000 0.415 146 F N 0.009 120.198 119.950 0.399 0.000 2.685 146 F HA 0.778 5.304 4.527 -0.001 0.000 0.315 146 F C -1.407 174.642 175.800 0.414 0.000 1.126 146 F CA -1.630 56.630 58.000 0.433 0.000 0.950 146 F CB 1.099 40.406 39.000 0.513 0.000 1.360 146 F HN 0.427 nan 8.300 nan 0.000 0.469 147 F N -0.209 119.921 119.950 0.300 0.000 2.626 147 F HA 0.858 5.385 4.527 -0.001 0.000 0.311 147 F C -1.830 174.100 175.800 0.217 0.000 1.088 147 F CA -1.595 56.468 58.000 0.104 0.000 0.949 147 F CB 1.718 40.671 39.000 -0.080 0.000 1.322 147 F HN 0.478 nan 8.300 nan 0.000 0.461 148 I N 2.138 122.861 120.570 0.255 0.000 2.406 148 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 148 I C -0.137 176.067 176.117 0.145 0.000 0.999 148 I CA -0.866 60.513 61.300 0.131 0.000 1.124 148 I CB 2.452 40.538 38.000 0.144 0.000 1.289 148 I HN 0.862 nan 8.210 nan 0.000 0.441 149 T N 4.187 118.834 114.554 0.155 0.000 2.919 149 T HA 0.389 4.739 4.350 -0.001 0.000 0.302 149 T C 0.458 175.233 174.700 0.125 0.000 1.031 149 T CA -0.411 61.798 62.100 0.182 0.000 1.127 149 T CB 1.116 70.131 68.868 0.246 0.000 0.952 149 T HN 0.506 nan 8.240 nan 0.000 0.540 150 L N 1.381 122.672 121.223 0.114 0.000 2.959 150 L HA 0.343 4.682 4.340 -0.001 0.000 0.259 150 L C 1.084 178.045 176.870 0.152 0.000 1.185 150 L CA -0.284 54.626 54.840 0.118 0.000 0.998 150 L CB 0.325 42.444 42.059 0.101 0.000 1.337 150 L HN 0.949 nan 8.230 nan 0.000 0.555 151 T N -0.994 113.665 114.554 0.175 0.000 2.637 151 T HA 0.217 4.566 4.350 -0.001 0.000 0.303 151 T C -1.504 173.277 174.700 0.134 0.000 1.288 151 T CA -0.576 61.628 62.100 0.173 0.000 1.040 151 T CB 1.764 70.776 68.868 0.241 0.000 1.644 151 T HN -0.030 nan 8.240 nan 0.000 0.480 152 K N 2.554 123.009 120.400 0.092 0.000 2.423 152 K HA 0.421 4.740 4.320 -0.001 0.000 0.234 152 K C -2.334 174.154 176.600 -0.187 0.000 1.051 152 K CA -2.147 54.145 56.287 0.009 0.000 1.021 152 K CB 0.841 33.365 32.500 0.040 0.000 1.474 152 K HN 0.254 nan 8.250 nan 0.000 0.474 153 P HA 0.105 nan 4.420 nan 0.000 0.238 153 P C 0.029 176.682 177.300 -1.079 0.000 1.794 153 P CA -0.281 62.023 63.100 -1.326 0.000 1.088 153 P CB 0.891 31.928 31.700 -1.105 0.000 1.923 154 T N 0.336 114.558 114.554 -0.553 0.000 2.849 154 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 154 T C 1.145 175.758 174.700 -0.144 0.000 1.066 154 T CA 1.387 63.360 62.100 -0.211 0.000 1.130 154 T CB -0.572 68.289 68.868 -0.012 0.000 0.864 154 T HN 0.542 nan 8.240 nan 0.000 0.481 155 W N 1.207 122.483 121.300 -0.041 0.000 2.525 155 W HA 0.190 4.850 4.660 -0.001 0.000 0.259 155 W C 1.125 177.623 176.519 -0.035 0.000 1.253 155 W CA 0.124 57.442 57.345 -0.045 0.000 1.262 155 W CB -0.841 28.582 29.460 -0.062 0.000 1.122 155 W HN 0.144 nan 8.180 nan 0.000 0.607 156 L N 0.866 121.839 121.223 -0.416 0.000 2.529 156 L HA 0.092 4.432 4.340 -0.001 0.000 0.223 156 L C 0.344 177.220 176.870 0.009 0.000 1.113 156 L CA -0.025 54.684 54.840 -0.217 0.000 0.861 156 L CB -0.846 40.861 42.059 -0.587 0.000 1.012 156 L HN -0.230 nan 8.230 nan 0.000 0.461 157 D N 1.462 121.871 120.400 0.015 0.000 2.533 157 D HA 0.184 4.824 4.640 -0.001 0.000 0.236 157 D C 1.319 177.600 176.300 -0.032 0.000 1.137 157 D CA 1.425 55.490 54.000 0.108 0.000 0.867 157 D CB 0.968 41.771 40.800 0.005 0.000 1.170 157 D HN 0.297 nan 8.370 nan 0.000 0.474 158 G N 2.113 110.837 108.800 -0.126 0.000 2.179 158 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.260 158 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.260 158 G C 1.266 175.491 174.900 -1.125 0.000 0.977 158 G CA 0.658 45.369 45.100 -0.648 0.000 0.641 158 G HN 0.477 nan 8.290 nan 0.000 0.533 159 K N -0.664 119.461 120.400 -0.458 0.000 2.436 159 K HA 0.345 4.665 4.320 -0.001 0.000 0.198 159 K C 0.309 176.820 176.600 -0.149 0.000 1.174 159 K CA 0.481 56.586 56.287 -0.304 0.000 0.951 159 K CB 0.443 32.911 32.500 -0.053 0.000 1.040 159 K HN 0.598 nan 8.250 nan 0.000 0.536 160 H N -1.019 118.299 119.070 0.412 0.000 2.667 160 H HA 0.364 4.919 4.556 -0.001 0.000 0.353 160 H C -1.268 174.415 175.328 0.591 0.000 1.072 160 H CA -0.869 55.517 56.048 0.564 0.000 1.214 160 H CB 1.729 31.882 29.762 0.651 0.000 1.600 160 H HN -0.303 nan 8.280 nan 0.000 0.527 161 V N 4.421 124.635 119.914 0.501 0.000 2.439 161 V HA 0.063 4.183 4.120 -0.001 0.000 0.271 161 V C 0.079 176.349 176.094 0.293 0.000 1.040 161 V CA -0.363 62.100 62.300 0.272 0.000 1.002 161 V CB 0.436 32.304 31.823 0.076 0.000 1.000 161 V HN 0.485 nan 8.190 nan 0.000 0.477 162 V N 6.995 126.982 119.914 0.122 0.000 2.498 162 V HA 0.311 4.430 4.120 -0.001 0.000 0.279 162 V C 0.480 176.675 176.094 0.167 0.000 1.048 162 V CA 0.115 62.394 62.300 -0.034 0.000 0.967 162 V CB 0.757 32.416 31.823 -0.273 0.000 0.988 162 V HN 0.942 nan 8.190 nan 0.000 0.473 163 F N 1.334 121.326 119.950 0.069 0.000 2.975 163 F HA 0.783 5.309 4.527 -0.001 0.000 0.366 163 F C 0.490 176.369 175.800 0.133 0.000 1.071 163 F CA 0.031 58.098 58.000 0.112 0.000 1.102 163 F CB 0.163 39.166 39.000 0.004 0.000 1.176 163 F HN 0.581 nan 8.300 nan 0.000 0.545 164 G N 0.753 109.342 108.800 -0.353 0.000 2.649 164 G HA2 0.544 4.503 3.960 -0.001 0.000 0.290 164 G HA3 0.544 4.503 3.960 -0.001 0.000 0.290 164 G C -2.308 172.371 174.900 -0.369 0.000 1.426 164 G CA -1.090 43.757 45.100 -0.423 0.000 0.794 164 G HN 0.196 nan 8.290 nan 0.000 0.483 165 K N -0.043 120.024 120.400 -0.555 0.000 2.513 165 K HA 0.571 4.890 4.320 -0.001 0.000 0.251 165 K C -0.907 175.400 176.600 -0.488 0.000 0.939 165 K CA -0.572 55.289 56.287 -0.710 0.000 0.793 165 K CB 2.042 33.958 32.500 -0.973 0.000 1.241 165 K HN 0.441 nan 8.250 nan 0.000 0.431 166 V N 7.089 126.771 119.914 -0.387 0.000 2.479 166 V HA 0.127 4.246 4.120 -0.001 0.000 0.281 166 V C 1.257 177.232 176.094 -0.198 0.000 1.031 166 V CA 0.316 62.482 62.300 -0.223 0.000 1.038 166 V CB 0.091 31.837 31.823 -0.128 0.000 0.981 166 V HN 0.829 nan 8.190 nan 0.000 0.478 167 I N 0.115 120.600 120.570 -0.141 0.000 3.939 167 I HA 0.507 4.676 4.170 -0.001 0.000 0.313 167 I C 0.397 176.479 176.117 -0.058 0.000 1.274 167 I CA 0.391 61.637 61.300 -0.090 0.000 1.301 167 I CB 0.668 38.648 38.000 -0.034 0.000 1.105 167 I HN 0.480 nan 8.210 nan 0.000 0.427 168 D N 0.530 120.902 120.400 -0.047 0.000 2.756 168 D HA 0.473 5.113 4.640 -0.001 0.000 0.226 168 D C 0.326 176.620 176.300 -0.009 0.000 1.186 168 D CA 0.382 54.365 54.000 -0.029 0.000 0.845 168 D CB 2.370 43.155 40.800 -0.026 0.000 1.610 168 D HN 0.283 nan 8.370 nan 0.000 0.465 169 G N 2.620 111.420 108.800 0.001 0.000 2.140 169 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.211 169 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.211 169 G C 1.142 176.055 174.900 0.022 0.000 1.013 169 G CA 0.424 45.538 45.100 0.023 0.000 0.705 169 G HN 0.384 nan 8.290 nan 0.000 0.508 170 M N 1.009 120.612 119.600 0.005 0.000 2.279 170 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 170 M C 2.786 179.109 176.300 0.039 0.000 1.062 170 M CA 2.426 57.731 55.300 0.008 0.000 1.099 170 M CB -1.571 31.022 32.600 -0.012 0.000 1.394 170 M HN 0.709 nan 8.290 nan 0.000 0.426 171 T N -2.870 111.710 114.554 0.043 0.000 2.951 171 T HA 0.002 4.351 4.350 -0.001 0.000 0.268 171 T C 1.858 176.611 174.700 0.089 0.000 1.073 171 T CA 0.911 63.062 62.100 0.086 0.000 1.134 171 T CB -0.712 68.194 68.868 0.062 0.000 0.884 171 T HN 0.157 nan 8.240 nan 0.000 0.479 172 V N 1.362 121.308 119.914 0.054 0.000 2.379 172 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 172 V C 2.908 179.003 176.094 0.002 0.000 1.044 172 V CA 1.094 63.415 62.300 0.035 0.000 1.036 172 V CB -0.720 31.134 31.823 0.052 0.000 0.664 172 V HN 0.365 nan 8.190 nan 0.000 0.453 173 V N 0.190 120.106 119.914 0.003 0.000 2.287 173 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 173 V C 2.487 178.580 176.094 -0.001 0.000 1.053 173 V CA 2.659 64.930 62.300 -0.047 0.000 1.027 173 V CB -0.943 30.869 31.823 -0.019 0.000 0.646 173 V HN 0.699 nan 8.190 nan 0.000 0.447 174 H N 0.476 119.519 119.070 -0.046 0.000 2.387 174 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 174 H C 2.408 177.718 175.328 -0.030 0.000 1.090 174 H CA 1.813 57.843 56.048 -0.030 0.000 1.332 174 H CB -0.217 29.538 29.762 -0.012 0.000 1.386 174 H HN 0.367 nan 8.280 nan 0.000 0.516 175 S N -0.281 115.360 115.700 -0.099 0.000 2.370 175 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 175 S C 2.278 176.800 174.600 -0.130 0.000 1.033 175 S CA 1.449 59.567 58.200 -0.137 0.000 1.011 175 S CB -0.238 62.932 63.200 -0.051 0.000 0.852 175 S HN 0.422 nan 8.310 nan 0.000 0.457 176 I N 1.316 121.814 120.570 -0.119 0.000 2.252 176 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 176 I C 2.637 178.682 176.117 -0.118 0.000 1.102 176 I CA 1.196 62.417 61.300 -0.132 0.000 1.385 176 I CB -0.349 37.500 38.000 -0.252 0.000 1.064 176 I HN 0.339 nan 8.210 nan 0.000 0.414 177 E N 1.384 121.513 120.200 -0.118 0.000 2.160 177 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 177 E C 2.131 178.680 176.600 -0.086 0.000 0.991 177 E CA 1.069 57.425 56.400 -0.074 0.000 0.810 177 E CB 0.013 29.713 29.700 -0.000 0.000 0.742 177 E HN 0.511 nan 8.360 nan 0.000 0.466 178 L N 0.966 122.093 121.223 -0.160 0.000 2.554 178 L HA 0.021 4.361 4.340 -0.001 0.000 0.226 178 L C 0.863 177.685 176.870 -0.080 0.000 1.137 178 L CA -0.101 54.649 54.840 -0.149 0.000 0.863 178 L CB 0.055 41.965 42.059 -0.250 0.000 0.985 178 L HN 0.056 nan 8.230 nan 0.000 0.451 179 Q N 1.143 120.905 119.800 -0.063 0.000 2.364 179 Q HA 0.232 4.572 4.340 -0.001 0.000 0.267 179 Q C 0.227 176.219 176.000 -0.013 0.000 0.999 179 Q CA 0.002 55.786 55.803 -0.032 0.000 0.886 179 Q CB 1.169 29.895 28.738 -0.020 0.000 1.243 179 Q HN 0.190 nan 8.270 nan 0.000 0.415 180 A N 2.700 125.517 122.820 -0.005 0.000 2.511 180 A HA 0.338 4.657 4.320 -0.001 0.000 0.242 180 A C 0.349 177.942 177.584 0.015 0.000 1.069 180 A CA 0.199 52.239 52.037 0.005 0.000 0.763 180 A CB -0.037 18.967 19.000 0.007 0.000 1.001 180 A HN 0.726 nan 8.150 nan 0.000 0.498 181 T N 0.044 114.610 114.554 0.020 0.000 2.907 181 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 181 T C -0.395 174.326 174.700 0.036 0.000 1.043 181 T CA -0.411 61.709 62.100 0.032 0.000 1.003 181 T CB 1.453 70.342 68.868 0.035 0.000 1.084 181 T HN 0.716 nan 8.240 nan 0.000 0.483 182 D N 0.661 121.092 120.400 0.052 0.000 2.398 182 D HA 0.345 4.985 4.640 -0.001 0.000 0.264 182 D C 1.589 177.914 176.300 0.042 0.000 1.263 182 D CA -0.264 53.769 54.000 0.054 0.000 1.037 182 D CB -0.348 40.502 40.800 0.084 0.000 1.101 182 D HN 0.749 nan 8.370 nan 0.000 0.551 183 G N -2.357 106.449 108.800 0.010 0.000 2.848 183 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.208 183 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.208 183 G C 0.728 175.535 174.900 -0.155 0.000 1.152 183 G CA 0.085 45.143 45.100 -0.070 0.000 0.789 183 G HN 0.518 nan 8.290 nan 0.000 0.531 184 H N 0.723 119.811 119.070 0.029 0.000 2.517 184 H HA 0.087 4.642 4.556 -0.001 0.000 0.282 184 H C 0.365 175.719 175.328 0.044 0.000 1.023 184 H CA 0.298 56.369 56.048 0.038 0.000 1.169 184 H CB 0.575 30.363 29.762 0.044 0.000 1.454 184 H HN 0.306 nan 8.280 nan 0.000 0.556 185 D N 0.583 121.052 120.400 0.115 0.000 3.012 185 D HA -0.207 4.432 4.640 -0.001 0.000 0.222 185 D C 0.552 176.901 176.300 0.081 0.000 1.167 185 D CA 0.531 54.579 54.000 0.081 0.000 0.854 185 D CB -1.048 39.796 40.800 0.073 0.000 1.107 185 D HN 0.420 nan 8.370 nan 0.000 0.421 186 R N 0.957 121.522 120.500 0.109 0.000 2.254 186 R HA 0.361 4.700 4.340 -0.001 0.000 0.318 186 R C -2.579 173.764 176.300 0.071 0.000 1.031 186 R CA -1.437 54.720 56.100 0.095 0.000 0.905 186 R CB 1.033 31.399 30.300 0.110 0.000 1.050 186 R HN -0.260 nan 8.270 nan 0.000 0.456 187 P HA -0.086 nan 4.420 nan 0.000 0.265 187 P C 0.291 177.619 177.300 0.046 0.000 1.187 187 P CA 0.340 63.468 63.100 0.047 0.000 0.766 187 P CB 0.574 32.305 31.700 0.052 0.000 0.820 188 L N 0.721 121.966 121.223 0.036 0.000 2.156 188 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 188 L C 0.911 177.799 176.870 0.030 0.000 1.095 188 L CA 1.398 56.257 54.840 0.033 0.000 0.770 188 L CB -0.530 41.545 42.059 0.026 0.000 0.914 188 L HN 0.370 nan 8.230 nan 0.000 0.439 189 T N 0.957 115.528 114.554 0.029 0.000 2.824 189 T HA 0.229 4.579 4.350 -0.001 0.000 0.280 189 T C -0.132 174.591 174.700 0.039 0.000 0.995 189 T CA -0.798 61.319 62.100 0.029 0.000 1.009 189 T CB 1.089 69.970 68.868 0.023 0.000 0.955 189 T HN 0.155 nan 8.240 nan 0.000 0.452 190 N N 1.648 120.372 118.700 0.040 0.000 2.365 190 N HA -0.017 4.722 4.740 -0.001 0.000 0.265 190 N C -0.614 174.936 175.510 0.066 0.000 1.288 190 N CA -0.071 53.009 53.050 0.050 0.000 0.869 190 N CB -0.086 38.425 38.487 0.040 0.000 1.071 190 N HN 0.466 nan 8.380 nan 0.000 0.480 191 C N 2.424 121.782 119.300 0.097 0.000 2.176 191 C HA 0.362 4.821 4.460 -0.001 0.000 0.329 191 C C 0.427 175.530 174.990 0.188 0.000 1.113 191 C CA -0.652 58.455 59.018 0.147 0.000 1.562 191 C CB -1.269 26.579 27.740 0.181 0.000 2.040 191 C HN 0.601 nan 8.230 nan 0.000 0.460 192 S N 2.414 118.193 115.700 0.131 0.000 2.549 192 S HA 0.589 5.058 4.470 -0.001 0.000 0.297 192 S C -0.272 174.377 174.600 0.082 0.000 1.115 192 S CA -0.419 57.826 58.200 0.074 0.000 1.059 192 S CB 1.110 64.341 63.200 0.051 0.000 1.046 192 S HN 0.579 nan 8.310 nan 0.000 0.506 193 I N 3.409 123.977 120.570 -0.005 0.000 2.287 193 I HA 0.186 4.355 4.170 -0.001 0.000 0.290 193 I C 1.050 177.196 176.117 0.048 0.000 1.069 193 I CA -0.219 61.083 61.300 0.002 0.000 1.237 193 I CB 0.451 38.320 38.000 -0.219 0.000 1.418 193 I HN 0.712 nan 8.210 nan 0.000 0.481 194 I N 2.476 123.106 120.570 0.100 0.000 3.226 194 I HA 0.231 4.400 4.170 -0.001 0.000 0.277 194 I C 0.504 176.690 176.117 0.114 0.000 1.243 194 I CA 0.641 61.995 61.300 0.091 0.000 1.459 194 I CB -0.067 37.985 38.000 0.087 0.000 1.093 194 I HN 0.477 nan 8.210 nan 0.000 0.453 195 N N 0.279 119.082 118.700 0.172 0.000 2.504 195 N HA 0.500 5.239 4.740 -0.001 0.000 0.268 195 N C -1.448 174.212 175.510 0.250 0.000 1.184 195 N CA -0.047 53.132 53.050 0.215 0.000 0.875 195 N CB 2.161 40.821 38.487 0.289 0.000 1.630 195 N HN 0.316 nan 8.380 nan 0.000 0.486 196 S N 0.178 115.914 115.700 0.060 0.000 2.579 196 S HA 0.981 5.451 4.470 -0.001 0.000 0.272 196 S C -0.254 173.905 174.600 -0.735 0.000 1.141 196 S CA -0.199 57.830 58.200 -0.285 0.000 0.843 196 S CB 1.752 65.040 63.200 0.147 0.000 1.122 196 S HN 0.925 nan 8.310 nan 0.000 0.468 197 G N 0.685 108.654 108.800 -1.385 0.000 2.341 197 G HA2 0.557 4.516 3.960 -0.001 0.000 0.299 197 G HA3 0.557 4.516 3.960 -0.001 0.000 0.299 197 G C -2.114 172.394 174.900 -0.652 0.000 1.274 197 G CA -0.713 43.883 45.100 -0.841 0.000 0.853 197 G HN 0.993 nan 8.290 nan 0.000 0.493 198 K N -1.015 119.285 120.400 -0.166 0.000 2.281 198 K HA 0.844 5.163 4.320 -0.001 0.000 0.242 198 K C -1.164 175.523 176.600 0.145 0.000 0.971 198 K CA -0.936 55.336 56.287 -0.026 0.000 0.834 198 K CB 2.584 35.057 32.500 -0.044 0.000 1.181 198 K HN 0.407 nan 8.250 nan 0.000 0.435 199 I N 1.790 122.426 120.570 0.109 0.000 2.466 199 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 199 I C -0.754 175.390 176.117 0.046 0.000 1.026 199 I CA -1.073 60.285 61.300 0.096 0.000 1.078 199 I CB 1.997 40.057 38.000 0.100 0.000 1.249 199 I HN 0.604 nan 8.210 nan 0.000 0.429 200 D N 5.043 125.464 120.400 0.035 0.000 2.372 200 D HA 0.191 4.831 4.640 -0.001 0.000 0.243 200 D C -0.397 175.921 176.300 0.030 0.000 1.121 200 D CA 0.159 54.173 54.000 0.023 0.000 0.898 200 D CB 2.023 42.833 40.800 0.017 0.000 1.202 200 D HN 0.039 nan 8.370 nan 0.000 0.428 201 V N 4.353 124.286 119.914 0.031 0.000 2.326 201 V HA 0.070 4.190 4.120 -0.001 0.000 0.281 201 V C 1.403 177.526 176.094 0.048 0.000 1.015 201 V CA -0.657 61.676 62.300 0.055 0.000 0.823 201 V CB 1.570 33.429 31.823 0.060 0.000 1.009 201 V HN 0.410 nan 8.190 nan 0.000 0.436 202 K N 2.425 122.852 120.400 0.045 0.000 2.002 202 K HA -0.034 4.285 4.320 -0.001 0.000 0.209 202 K C 0.649 177.276 176.600 0.045 0.000 1.048 202 K CA 1.260 57.568 56.287 0.034 0.000 0.930 202 K CB 0.106 32.619 32.500 0.023 0.000 0.714 202 K HN 0.685 nan 8.250 nan 0.000 0.438 203 T N 2.819 117.414 114.554 0.069 0.000 2.833 203 T HA 0.343 4.692 4.350 -0.001 0.000 0.297 203 T C -2.623 172.164 174.700 0.146 0.000 1.015 203 T CA -1.673 60.477 62.100 0.083 0.000 0.963 203 T CB 1.908 70.817 68.868 0.068 0.000 0.955 203 T HN -0.093 nan 8.240 nan 0.000 0.449 204 P HA 0.247 nan 4.420 nan 0.000 0.264 204 P C -0.762 176.613 177.300 0.125 0.000 1.183 204 P CA -0.219 62.910 63.100 0.048 0.000 0.763 204 P CB 0.090 31.791 31.700 0.001 0.000 0.807 205 F N 0.537 120.482 119.950 -0.008 0.000 2.563 205 F HA 0.654 5.181 4.527 -0.001 0.000 0.316 205 F C -0.906 174.898 175.800 0.007 0.000 1.076 205 F CA -1.621 56.375 58.000 -0.006 0.000 0.921 205 F CB 0.754 39.740 39.000 -0.023 0.000 1.209 205 F HN -0.063 nan 8.300 nan 0.000 0.462 206 V N 3.212 123.203 119.914 0.129 0.000 2.583 206 V HA 0.297 4.417 4.120 -0.001 0.000 0.287 206 V C -0.088 176.055 176.094 0.083 0.000 1.051 206 V CA -0.685 61.632 62.300 0.029 0.000 1.010 206 V CB 1.256 33.090 31.823 0.018 0.000 0.988 206 V HN 0.706 nan 8.190 nan 0.000 0.478 207 V N 5.227 125.150 119.914 0.016 0.000 2.364 207 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 207 V C 0.396 176.444 176.094 -0.077 0.000 1.036 207 V CA -0.626 61.701 62.300 0.045 0.000 0.880 207 V CB 1.132 33.034 31.823 0.131 0.000 0.991 207 V HN 0.872 nan 8.190 nan 0.000 0.460 208 E N 4.672 124.846 120.200 -0.044 0.000 2.360 208 E HA 0.408 4.757 4.350 -0.001 0.000 0.269 208 E C -0.500 176.005 176.600 -0.159 0.000 1.022 208 E CA -0.148 56.197 56.400 -0.092 0.000 0.887 208 E CB 1.676 31.358 29.700 -0.030 0.000 0.990 208 E HN 0.685 nan 8.360 nan 0.000 0.426 209 I N -0.980 119.447 120.570 -0.238 0.000 2.647 209 I HA 0.493 4.662 4.170 -0.001 0.000 0.295 209 I C 0.827 176.873 176.117 -0.119 0.000 1.078 209 I CA -0.628 60.487 61.300 -0.308 0.000 1.048 209 I CB 1.859 39.423 38.000 -0.726 0.000 1.239 209 I HN 0.497 nan 8.210 nan 0.000 0.421 210 A N 3.523 126.287 122.820 -0.092 0.000 1.883 210 A HA -0.221 4.099 4.320 -0.001 0.000 0.222 210 A C 0.958 178.564 177.584 0.037 0.000 1.339 210 A CA 2.265 54.296 52.037 -0.010 0.000 0.692 210 A CB -0.796 18.206 19.000 0.004 0.000 0.845 210 A HN 0.880 nan 8.150 nan 0.000 0.467 211 D N -1.978 118.462 120.400 0.068 0.000 2.441 211 D HA 0.205 4.844 4.640 -0.001 0.000 0.287 211 D C -0.647 175.740 176.300 0.146 0.000 1.198 211 D CA -0.303 53.748 54.000 0.086 0.000 0.894 211 D CB 0.201 41.032 40.800 0.052 0.000 1.070 211 D HN 0.608 nan 8.370 nan 0.000 0.499 212 W N 0.000 121.267 121.300 -0.055 0.000 2.388 212 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 212 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 212 W CB 0.000 29.410 29.460 -0.083 0.000 1.126 212 W HN 0.000 nan 8.180 nan 0.000 0.535