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 1blx_1_A DATA FIRST_RESID 5 DATA SEQUENCE GLCRADQQYE CVAEIGEGAY GKVFKARDLK NGGRFVALKR VRVQTGEEGM DATA SEQUENCE PLSTIREVAV LRHLETFEHP NVVRLFDVCT VSRTDRETKL TLVFEHVDQD DATA SEQUENCE LTTYLDKVPE PGVPTETIKD MMFQLLRGLD FLHSHRVVHR DLKPQNILVT DATA SEQUENCE SSGQIKLADF GLARIYSFQM ALTSVVVTLW YRAPEVLLQS SYATPVDLWS DATA SEQUENCE VGCIFAEMFR RKPLFRGSSD VDQLGKILDV IGLPGEEDWP RDVALPRQAF DATA SEQUENCE HSKSAQPIEK FVTDIDELGK DLLLKCLTFN PAKRISAYSA LSHPYFQDLE DATA SEQUENCE RCKEN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 5 G C 0.000 174.906 174.900 0.010 0.000 0.946 5 G CA 0.000 45.107 45.100 0.012 0.000 0.502 6 L N -1.223 120.007 121.223 0.011 0.000 4.293 6 L HA 0.636 4.975 4.340 -0.001 0.000 0.441 6 L C 0.523 177.399 176.870 0.010 0.000 0.914 6 L CA 0.991 55.836 54.840 0.009 0.000 1.791 6 L CB -0.254 41.810 42.059 0.008 0.000 2.207 6 L HN 1.303 nan 8.230 nan 0.000 0.614 7 C N 0.451 119.761 119.300 0.015 0.000 2.797 7 C HA 0.856 5.315 4.460 -0.001 0.000 0.306 7 C C 0.808 175.811 174.990 0.022 0.000 1.207 7 C CA 0.512 59.541 59.018 0.019 0.000 1.507 7 C CB 1.566 29.324 27.740 0.029 0.000 2.028 7 C HN 1.385 nan 8.230 nan 0.000 0.475 8 R N 2.832 123.342 120.500 0.017 0.000 3.171 8 R HA 0.662 5.001 4.340 -0.001 0.000 0.241 8 R C 0.827 177.144 176.300 0.029 0.000 1.421 8 R CA 0.523 56.632 56.100 0.015 0.000 1.444 8 R CB -0.212 30.088 30.300 -0.001 0.000 1.247 8 R HN 1.527 nan 8.270 nan 0.000 0.636 9 A N 0.909 123.770 122.820 0.067 0.000 2.067 9 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 9 A C 1.718 179.380 177.584 0.130 0.000 1.158 9 A CA 1.378 53.505 52.037 0.150 0.000 0.661 9 A CB -0.054 19.065 19.000 0.198 0.000 0.801 9 A HN 0.845 nan 8.150 nan 0.000 0.452 10 D N -0.652 119.781 120.400 0.055 0.000 2.312 10 D HA -0.185 4.455 4.640 -0.001 0.000 0.211 10 D C 1.537 177.833 176.300 -0.007 0.000 0.964 10 D CA 1.024 55.040 54.000 0.026 0.000 0.877 10 D CB -0.379 40.421 40.800 0.001 0.000 0.924 10 D HN 0.618 nan 8.370 nan 0.000 0.515 11 Q N -0.200 119.581 119.800 -0.031 0.000 2.389 11 Q HA -0.019 4.320 4.340 -0.001 0.000 0.204 11 Q C 2.038 177.961 176.000 -0.129 0.000 0.944 11 Q CA 0.542 56.307 55.803 -0.064 0.000 0.908 11 Q CB 0.245 28.949 28.738 -0.056 0.000 1.002 11 Q HN 0.378 nan 8.270 nan 0.000 0.493 12 Q N -0.801 118.868 119.800 -0.218 0.000 2.396 12 Q HA 0.043 4.382 4.340 -0.001 0.000 0.220 12 Q C -0.640 174.984 176.000 -0.626 0.000 0.900 12 Q CA 0.159 55.673 55.803 -0.481 0.000 0.925 12 Q CB 0.725 29.029 28.738 -0.725 0.000 1.065 12 Q HN 0.180 nan 8.270 nan 0.000 0.535 13 Y N 0.793 121.086 120.300 -0.011 0.000 2.364 13 Y HA 0.343 4.893 4.550 -0.001 0.000 0.340 13 Y C -0.801 175.091 175.900 -0.013 0.000 0.975 13 Y CA -1.226 56.875 58.100 0.001 0.000 1.089 13 Y CB 1.598 40.067 38.460 0.015 0.000 1.192 13 Y HN -0.032 nan 8.280 nan 0.000 0.454 14 E N 3.051 123.329 120.200 0.131 0.000 2.092 14 E HA 0.393 4.742 4.350 -0.001 0.000 0.271 14 E C -0.988 175.650 176.600 0.063 0.000 0.919 14 E CA -0.562 55.875 56.400 0.062 0.000 0.760 14 E CB 0.524 30.250 29.700 0.043 0.000 1.106 14 E HN 0.750 nan 8.360 nan 0.000 0.408 15 C N 3.657 122.949 119.300 -0.014 0.000 2.634 15 C HA 0.050 4.509 4.460 -0.001 0.000 0.417 15 C C 1.766 176.768 174.990 0.020 0.000 1.334 15 C CA -0.274 58.719 59.018 -0.041 0.000 1.829 15 C CB -0.031 27.545 27.740 -0.274 0.000 2.665 15 C HN 0.788 nan 8.230 nan 0.000 0.614 16 V N 0.096 120.049 119.914 0.064 0.000 3.473 16 V HA 0.636 4.755 4.120 -0.001 0.000 0.253 16 V C 0.446 176.576 176.094 0.060 0.000 1.340 16 V CA 0.756 63.098 62.300 0.070 0.000 1.103 16 V CB -0.559 31.328 31.823 0.107 0.000 0.881 16 V HN 1.183 nan 8.190 nan 0.000 0.451 17 A N 0.097 122.968 122.820 0.085 0.000 2.594 17 A HA 0.637 4.956 4.320 -0.001 0.000 0.296 17 A C -0.979 176.701 177.584 0.160 0.000 1.061 17 A CA -0.342 51.742 52.037 0.078 0.000 0.689 17 A CB 1.372 20.368 19.000 -0.007 0.000 1.280 17 A HN 0.352 nan 8.150 nan 0.000 0.406 18 E N 1.537 121.816 120.200 0.132 0.000 2.229 18 E HA 0.463 4.812 4.350 -0.001 0.000 0.283 18 E C 0.327 176.869 176.600 -0.095 0.000 1.030 18 E CA -0.255 56.142 56.400 -0.004 0.000 0.836 18 E CB 0.408 30.101 29.700 -0.011 0.000 1.068 18 E HN 0.630 nan 8.360 nan 0.000 0.401 19 I N 1.095 121.568 120.570 -0.162 0.000 4.154 19 I HA 0.540 4.709 4.170 -0.001 0.000 0.334 19 I C 0.482 176.523 176.117 -0.126 0.000 1.371 19 I CA -0.410 60.822 61.300 -0.114 0.000 1.110 19 I CB 0.894 38.839 38.000 -0.091 0.000 1.085 19 I HN 0.467 nan 8.210 nan 0.000 0.398 20 G N 1.075 109.762 108.800 -0.188 0.000 2.356 20 G HA2 0.482 4.441 3.960 -0.001 0.000 0.294 20 G HA3 0.482 4.441 3.960 -0.001 0.000 0.294 20 G C -2.066 172.715 174.900 -0.199 0.000 1.423 20 G CA -0.493 44.512 45.100 -0.159 0.000 0.806 20 G HN 0.243 nan 8.290 nan 0.000 0.527 21 E N -0.991 119.124 120.200 -0.141 0.000 2.388 21 E HA 0.561 4.910 4.350 -0.001 0.000 0.289 21 E C -0.127 176.419 176.600 -0.091 0.000 0.944 21 E CA -0.321 56.001 56.400 -0.131 0.000 0.792 21 E CB 1.459 31.084 29.700 -0.125 0.000 1.239 21 E HN 1.070 nan 8.360 nan 0.000 0.412 22 G N 1.138 109.900 108.800 -0.064 0.000 3.175 22 G HA2 0.594 4.553 3.960 -0.001 0.000 0.255 22 G HA3 0.594 4.553 3.960 -0.001 0.000 0.255 22 G C 0.469 175.321 174.900 -0.081 0.000 1.352 22 G CA -0.056 45.017 45.100 -0.044 0.000 1.037 22 G HN 0.560 nan 8.290 nan 0.000 0.556 23 A N -1.496 121.241 122.820 -0.138 0.000 2.067 23 A HA 0.090 4.409 4.320 -0.001 0.000 0.219 23 A C 1.708 179.040 177.584 -0.419 0.000 1.158 23 A CA 1.328 53.167 52.037 -0.331 0.000 0.661 23 A CB -0.499 18.214 19.000 -0.479 0.000 0.801 23 A HN 0.567 nan 8.150 nan 0.000 0.452 24 Y N -1.076 119.195 120.300 -0.049 0.000 2.478 24 Y HA 0.426 4.975 4.550 -0.001 0.000 0.261 24 Y C 1.374 177.261 175.900 -0.022 0.000 1.127 24 Y CA 0.277 58.361 58.100 -0.027 0.000 1.288 24 Y CB 0.343 38.794 38.460 -0.015 0.000 1.084 24 Y HN 0.437 nan 8.280 nan 0.000 0.530 25 G N -0.393 108.458 108.800 0.084 0.000 2.356 25 G HA2 0.120 4.079 3.960 -0.001 0.000 0.300 25 G HA3 0.120 4.079 3.960 -0.001 0.000 0.300 25 G C -1.428 173.461 174.900 -0.020 0.000 1.331 25 G CA -1.288 43.839 45.100 0.045 0.000 0.905 25 G HN -0.120 nan 8.290 nan 0.000 0.587 26 K N -1.073 119.288 120.400 -0.066 0.000 2.102 26 K HA 0.647 4.966 4.320 -0.001 0.000 0.244 26 K C -0.400 175.985 176.600 -0.359 0.000 1.021 26 K CA -0.522 55.601 56.287 -0.273 0.000 0.913 26 K CB 1.558 33.795 32.500 -0.437 0.000 1.062 26 K HN 0.301 nan 8.250 nan 0.000 0.485 27 V N 2.521 122.116 119.914 -0.533 0.000 2.540 27 V HA 0.397 4.516 4.120 -0.001 0.000 0.302 27 V C -1.061 174.687 176.094 -0.576 0.000 1.035 27 V CA -0.801 61.277 62.300 -0.370 0.000 0.873 27 V CB 0.884 32.592 31.823 -0.193 0.000 0.992 27 V HN 0.503 nan 8.190 nan 0.000 0.428 28 F N 2.379 122.309 119.950 -0.034 0.000 2.508 28 F HA 0.554 5.080 4.527 -0.001 0.000 0.325 28 F C 0.298 176.036 175.800 -0.103 0.000 1.090 28 F CA -0.862 57.106 58.000 -0.052 0.000 0.945 28 F CB 1.800 40.785 39.000 -0.026 0.000 1.156 28 F HN 0.313 nan 8.300 nan 0.000 0.463 29 K N 2.061 122.469 120.400 0.015 0.000 2.322 29 K HA 0.718 5.037 4.320 -0.001 0.000 0.283 29 K C -0.889 175.721 176.600 0.016 0.000 1.042 29 K CA -0.113 56.082 56.287 -0.154 0.000 0.958 29 K CB 0.573 32.862 32.500 -0.351 0.000 0.984 29 K HN 0.819 nan 8.250 nan 0.000 0.473 30 A N 4.316 127.186 122.820 0.084 0.000 2.566 30 A HA 0.574 4.893 4.320 -0.001 0.000 0.292 30 A C -1.212 176.559 177.584 0.312 0.000 1.112 30 A CA -0.965 51.178 52.037 0.178 0.000 0.707 30 A CB 1.314 20.403 19.000 0.149 0.000 1.302 30 A HN 0.774 nan 8.150 nan 0.000 0.409 31 R N 0.929 121.594 120.500 0.275 0.000 2.407 31 R HA 0.362 4.701 4.340 -0.001 0.000 0.303 31 R C -1.430 174.993 176.300 0.206 0.000 0.981 31 R CA -0.682 55.549 56.100 0.218 0.000 0.905 31 R CB 1.494 31.858 30.300 0.105 0.000 1.099 31 R HN 0.714 nan 8.270 nan 0.000 0.459 32 D N 3.811 124.313 120.400 0.169 0.000 2.411 32 D HA 0.046 4.685 4.640 -0.001 0.000 0.225 32 D C 0.584 176.858 176.300 -0.043 0.000 1.156 32 D CA -0.414 53.668 54.000 0.136 0.000 0.874 32 D CB 1.023 41.922 40.800 0.166 0.000 1.034 32 D HN 0.217 nan 8.370 nan 0.000 0.502 33 L N 3.766 124.919 121.223 -0.117 0.000 2.478 33 L HA 0.047 4.387 4.340 -0.001 0.000 0.223 33 L C 2.165 178.956 176.870 -0.131 0.000 1.140 33 L CA 0.804 55.577 54.840 -0.112 0.000 0.842 33 L CB -0.505 41.485 42.059 -0.116 0.000 0.953 33 L HN 0.368 nan 8.230 nan 0.000 0.452 34 K N 0.129 120.426 120.400 -0.172 0.000 2.305 34 K HA 0.079 4.398 4.320 -0.001 0.000 0.199 34 K C 0.169 176.698 176.600 -0.117 0.000 1.047 34 K CA 0.417 56.618 56.287 -0.144 0.000 0.976 34 K CB 0.131 32.530 32.500 -0.167 0.000 0.765 34 K HN 0.349 nan 8.250 nan 0.000 0.474 35 N N -0.594 118.037 118.700 -0.115 0.000 2.699 35 N HA 0.179 4.918 4.740 -0.001 0.000 0.317 35 N C 0.171 175.626 175.510 -0.092 0.000 1.661 35 N CA 0.372 53.355 53.050 -0.111 0.000 0.979 35 N CB 1.300 39.695 38.487 -0.154 0.000 1.329 35 N HN 0.171 nan 8.380 nan 0.000 0.497 36 G N -0.106 108.645 108.800 -0.082 0.000 2.241 36 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 36 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 36 G C 0.829 175.676 174.900 -0.090 0.000 0.998 36 G CA -0.097 44.956 45.100 -0.077 0.000 0.621 36 G HN 0.952 nan 8.290 nan 0.000 0.519 37 G N -0.346 108.398 108.800 -0.094 0.000 2.130 37 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.216 37 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.216 37 G C 0.331 175.108 174.900 -0.204 0.000 0.999 37 G CA 1.045 46.071 45.100 -0.123 0.000 0.686 37 G HN 1.783 nan 8.290 nan 0.000 0.515 38 R N -0.876 119.545 120.500 -0.131 0.000 2.679 38 R HA 0.594 4.933 4.340 -0.001 0.000 0.269 38 R C -0.279 175.991 176.300 -0.051 0.000 1.076 38 R CA -0.405 55.620 56.100 -0.125 0.000 1.160 38 R CB 0.467 30.766 30.300 -0.002 0.000 1.054 38 R HN 0.011 nan 8.270 nan 0.000 0.507 39 F N 1.021 121.056 119.950 0.142 0.000 2.399 39 F HA 0.289 4.815 4.527 -0.001 0.000 0.342 39 F C 0.663 176.596 175.800 0.221 0.000 1.106 39 F CA -0.519 57.574 58.000 0.155 0.000 1.196 39 F CB 1.341 40.444 39.000 0.172 0.000 1.163 39 F HN 0.408 nan 8.300 nan 0.000 0.547 40 V N -0.423 119.723 119.914 0.387 0.000 3.141 40 V HA 0.972 5.091 4.120 -0.001 0.000 0.312 40 V C -0.669 175.517 176.094 0.154 0.000 1.157 40 V CA -1.528 60.967 62.300 0.325 0.000 1.041 40 V CB 1.377 33.365 31.823 0.275 0.000 1.071 40 V HN 0.921 nan 8.190 nan 0.000 0.441 41 A N 2.270 125.199 122.820 0.182 0.000 2.288 41 A HA 0.840 5.159 4.320 -0.001 0.000 0.320 41 A C -0.625 177.039 177.584 0.133 0.000 1.217 41 A CA -0.634 51.470 52.037 0.111 0.000 0.840 41 A CB 0.557 19.659 19.000 0.171 0.000 1.179 41 A HN 0.912 nan 8.150 nan 0.000 0.504 42 L N 2.661 123.948 121.223 0.108 0.000 2.276 42 L HA 0.435 4.774 4.340 -0.001 0.000 0.286 42 L C 0.221 177.189 176.870 0.164 0.000 1.024 42 L CA -0.379 54.521 54.840 0.100 0.000 0.826 42 L CB 1.383 43.499 42.059 0.096 0.000 1.211 42 L HN 0.758 nan 8.230 nan 0.000 0.422 43 K N 4.278 124.770 120.400 0.154 0.000 2.293 43 K HA 0.362 4.682 4.320 -0.001 0.000 0.267 43 K C -0.534 176.131 176.600 0.108 0.000 1.010 43 K CA -0.780 55.582 56.287 0.125 0.000 0.875 43 K CB 0.818 33.416 32.500 0.164 0.000 1.106 43 K HN 0.409 nan 8.250 nan 0.000 0.450 44 R N 2.743 123.316 120.500 0.121 0.000 2.298 44 R HA 0.161 4.500 4.340 -0.001 0.000 0.310 44 R C -0.457 175.903 176.300 0.099 0.000 1.068 44 R CA -0.467 55.704 56.100 0.119 0.000 0.957 44 R CB 0.982 31.378 30.300 0.158 0.000 1.003 44 R HN 0.464 nan 8.270 nan 0.000 0.454 45 V N 3.188 123.148 119.914 0.077 0.000 2.409 45 V HA 0.451 4.571 4.120 -0.001 0.000 0.290 45 V C -0.081 176.075 176.094 0.103 0.000 1.017 45 V CA -1.106 61.247 62.300 0.088 0.000 0.841 45 V CB 1.288 33.080 31.823 -0.051 0.000 1.003 45 V HN 0.765 nan 8.190 nan 0.000 0.426 46 R N 4.660 125.256 120.500 0.160 0.000 2.265 46 R HA 0.682 5.021 4.340 -0.001 0.000 0.314 46 R C -1.036 175.356 176.300 0.154 0.000 1.053 46 R CA -0.619 55.555 56.100 0.124 0.000 0.931 46 R CB 1.426 31.782 30.300 0.095 0.000 1.024 46 R HN 0.518 nan 8.270 nan 0.000 0.457 47 V N 2.919 122.891 119.914 0.097 0.000 2.328 47 V HA 0.215 4.334 4.120 -0.001 0.000 0.278 47 V C 0.689 176.827 176.094 0.073 0.000 1.021 47 V CA -0.380 61.973 62.300 0.089 0.000 0.838 47 V CB 0.941 32.793 31.823 0.048 0.000 0.999 47 V HN 0.931 nan 8.190 nan 0.000 0.447 48 Q N 3.012 122.861 119.800 0.082 0.000 2.315 48 Q HA 0.541 4.880 4.340 -0.001 0.000 0.289 48 Q C 0.342 176.369 176.000 0.045 0.000 1.044 48 Q CA 0.625 56.463 55.803 0.059 0.000 0.920 48 Q CB -0.093 28.680 28.738 0.059 0.000 1.214 48 Q HN 1.120 nan 8.270 nan 0.000 0.392 49 T N 0.498 115.072 114.554 0.035 0.000 2.895 49 T HA 0.744 5.093 4.350 -0.001 0.000 0.283 49 T C 0.648 175.362 174.700 0.024 0.000 1.014 49 T CA -0.205 61.911 62.100 0.027 0.000 1.037 49 T CB 1.315 70.197 68.868 0.023 0.000 1.006 49 T HN 1.127 nan 8.240 nan 0.000 0.468 50 G N -0.524 108.288 108.800 0.020 0.000 2.642 50 G HA2 0.575 4.535 3.960 -0.001 0.000 0.291 50 G HA3 0.575 4.535 3.960 -0.001 0.000 0.291 50 G C 1.070 175.978 174.900 0.014 0.000 1.345 50 G CA 0.758 45.868 45.100 0.017 0.000 1.043 50 G HN 0.913 nan 8.290 nan 0.000 0.528 51 E N -1.371 118.836 120.200 0.011 0.000 2.086 51 E HA -0.154 4.195 4.350 -0.001 0.000 0.200 51 E C 2.237 178.842 176.600 0.008 0.000 1.012 51 E CA 2.551 58.956 56.400 0.009 0.000 0.812 51 E CB -1.411 28.293 29.700 0.007 0.000 0.743 51 E HN 0.950 nan 8.360 nan 0.000 0.453 52 E N -0.441 119.764 120.200 0.008 0.000 2.516 52 E HA 0.319 4.668 4.350 -0.001 0.000 0.199 52 E C 1.943 178.548 176.600 0.008 0.000 1.069 52 E CA 1.166 57.571 56.400 0.008 0.000 0.876 52 E CB -1.259 28.445 29.700 0.007 0.000 0.843 52 E HN 1.704 nan 8.360 nan 0.000 0.530 53 G N -0.752 108.054 108.800 0.010 0.000 2.148 53 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 53 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 53 G C 0.391 175.298 174.900 0.011 0.000 0.981 53 G CA 0.566 45.672 45.100 0.010 0.000 0.670 53 G HN 0.494 nan 8.290 nan 0.000 0.528 54 M N 0.627 120.234 119.600 0.012 0.000 2.404 54 M HA 0.435 4.914 4.480 -0.001 0.000 0.338 54 M C -2.318 173.992 176.300 0.016 0.000 1.150 54 M CA -2.142 53.165 55.300 0.012 0.000 1.016 54 M CB 1.668 34.274 32.600 0.010 0.000 1.672 54 M HN -0.158 nan 8.290 nan 0.000 0.448 55 P HA 0.114 nan 4.420 nan 0.000 0.265 55 P C -0.686 176.628 177.300 0.023 0.000 1.193 55 P CA 0.179 63.291 63.100 0.021 0.000 0.765 55 P CB 0.345 32.056 31.700 0.017 0.000 0.823 56 L N 1.532 122.775 121.223 0.032 0.000 2.682 56 L HA 0.122 4.461 4.340 -0.001 0.000 0.209 56 L C 2.021 178.913 176.870 0.037 0.000 1.195 56 L CA -0.068 54.794 54.840 0.035 0.000 0.869 56 L CB -0.339 41.747 42.059 0.045 0.000 1.599 56 L HN 0.381 nan 8.230 nan 0.000 0.518 57 S N -2.256 113.469 115.700 0.042 0.000 2.474 57 S HA -0.139 4.330 4.470 -0.001 0.000 0.235 57 S C 1.602 176.222 174.600 0.032 0.000 0.997 57 S CA 1.215 59.437 58.200 0.035 0.000 0.949 57 S CB -0.700 62.524 63.200 0.040 0.000 0.766 57 S HN 0.726 nan 8.310 nan 0.000 0.517 58 T N 2.592 117.173 114.554 0.046 0.000 2.737 58 T HA -0.079 4.270 4.350 -0.001 0.000 0.269 58 T C 1.536 176.220 174.700 -0.026 0.000 1.040 58 T CA 1.479 63.583 62.100 0.006 0.000 1.142 58 T CB -0.532 68.359 68.868 0.037 0.000 0.861 58 T HN 0.409 nan 8.240 nan 0.000 0.456 59 I N 0.672 121.240 120.570 -0.003 0.000 2.394 59 I HA -0.060 4.109 4.170 -0.001 0.000 0.251 59 I C 2.210 178.323 176.117 -0.007 0.000 1.136 59 I CA 1.257 62.552 61.300 -0.009 0.000 1.425 59 I CB -0.066 37.935 38.000 0.002 0.000 1.079 59 I HN -0.075 nan 8.210 nan 0.000 0.425 60 R N 0.375 120.876 120.500 0.000 0.000 2.119 60 R HA -0.024 4.315 4.340 -0.001 0.000 0.222 60 R C 2.073 178.377 176.300 0.006 0.000 1.088 60 R CA 0.969 57.072 56.100 0.004 0.000 0.984 60 R CB -0.403 29.902 30.300 0.008 0.000 0.884 60 R HN 0.405 nan 8.270 nan 0.000 0.447 61 E N -0.501 119.698 120.200 -0.002 0.000 2.106 61 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 61 E C 1.689 178.284 176.600 -0.008 0.000 0.984 61 E CA 1.105 57.504 56.400 -0.002 0.000 0.806 61 E CB 0.084 29.769 29.700 -0.025 0.000 0.750 61 E HN 0.019 nan 8.360 nan 0.000 0.458 62 V N 0.997 120.894 119.914 -0.030 0.000 2.427 62 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 62 V C 2.218 178.312 176.094 -0.000 0.000 1.051 62 V CA 1.663 63.944 62.300 -0.032 0.000 1.048 62 V CB -0.544 31.249 31.823 -0.051 0.000 0.666 62 V HN 0.332 nan 8.190 nan 0.000 0.456 63 A N -0.163 122.663 122.820 0.009 0.000 1.908 63 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 63 A C 2.395 180.023 177.584 0.072 0.000 1.181 63 A CA 2.100 54.154 52.037 0.029 0.000 0.627 63 A CB -0.655 18.354 19.000 0.014 0.000 0.818 63 A HN 0.338 nan 8.150 nan 0.000 0.445 64 V N -0.040 119.918 119.914 0.074 0.000 2.295 64 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 64 V C 2.504 178.689 176.094 0.151 0.000 1.049 64 V CA 1.726 64.100 62.300 0.123 0.000 1.024 64 V CB -0.720 31.160 31.823 0.095 0.000 0.648 64 V HN 0.473 nan 8.190 nan 0.000 0.447 65 L N -0.335 120.952 121.223 0.108 0.000 2.046 65 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 65 L C 2.609 179.539 176.870 0.099 0.000 1.077 65 L CA 1.790 56.699 54.840 0.115 0.000 0.747 65 L CB -1.456 40.637 42.059 0.057 0.000 0.896 65 L HN 0.282 nan 8.230 nan 0.000 0.432 66 R N -1.155 119.387 120.500 0.069 0.000 2.075 66 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 66 R C 2.192 178.559 176.300 0.112 0.000 1.126 66 R CA 1.204 57.339 56.100 0.058 0.000 0.963 66 R CB -1.002 29.320 30.300 0.036 0.000 0.858 66 R HN 0.434 nan 8.270 nan 0.000 0.435 67 H N 1.028 120.130 119.070 0.053 0.000 2.289 67 H HA -0.144 4.411 4.556 -0.001 0.000 0.294 67 H C 1.769 177.206 175.328 0.183 0.000 1.095 67 H CA 1.816 57.913 56.048 0.082 0.000 1.256 67 H CB -0.234 29.581 29.762 0.090 0.000 1.359 67 H HN -0.037 nan 8.280 nan 0.000 0.487 68 L N 0.723 122.013 121.223 0.111 0.000 2.042 68 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 68 L C 2.438 179.510 176.870 0.336 0.000 1.076 68 L CA 2.087 57.048 54.840 0.202 0.000 0.749 68 L CB -1.194 40.998 42.059 0.222 0.000 0.893 68 L HN 0.424 nan 8.230 nan 0.000 0.432 69 E N -0.646 119.662 120.200 0.182 0.000 2.265 69 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 69 E C 2.027 178.656 176.600 0.050 0.000 0.996 69 E CA 1.376 57.846 56.400 0.117 0.000 0.832 69 E CB -0.229 29.500 29.700 0.049 0.000 0.756 69 E HN 0.582 nan 8.360 nan 0.000 0.491 70 T N -2.396 112.133 114.554 -0.042 0.000 3.072 70 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 70 T C 1.395 175.923 174.700 -0.286 0.000 1.127 70 T CA 0.638 62.624 62.100 -0.190 0.000 1.107 70 T CB -0.550 68.135 68.868 -0.304 0.000 0.910 70 T HN 0.135 nan 8.240 nan 0.000 0.513 71 F N 1.597 121.528 119.950 -0.032 0.000 2.512 71 F HA 0.301 4.827 4.527 -0.001 0.000 0.296 71 F C 1.149 176.904 175.800 -0.076 0.000 1.110 71 F CA -0.107 57.887 58.000 -0.011 0.000 1.446 71 F CB -0.474 38.596 39.000 0.117 0.000 1.092 71 F HN 0.189 nan 8.300 nan 0.000 0.554 72 E N 0.777 121.026 120.200 0.082 0.000 2.228 72 E HA -0.290 4.059 4.350 -0.001 0.000 0.213 72 E C 0.013 176.548 176.600 -0.109 0.000 1.282 72 E CA 0.030 56.427 56.400 -0.005 0.000 0.707 72 E CB -1.758 27.938 29.700 -0.007 0.000 1.150 72 E HN 0.434 nan 8.360 nan 0.000 0.362 73 H N 0.976 119.831 119.070 -0.359 0.000 2.928 73 H HA 0.020 4.576 4.556 -0.001 0.000 0.338 73 H C -1.317 173.842 175.328 -0.281 0.000 1.047 73 H CA -1.031 54.703 56.048 -0.523 0.000 1.435 73 H CB 1.126 30.111 29.762 -1.295 0.000 1.428 73 H HN 0.067 nan 8.280 nan 0.000 0.590 74 P HA -0.058 nan 4.420 nan 0.000 0.223 74 P C 0.003 177.291 177.300 -0.021 0.000 1.151 74 P CA 1.075 64.065 63.100 -0.182 0.000 0.787 74 P CB 0.375 31.942 31.700 -0.221 0.000 0.788 75 N N -0.349 118.454 118.700 0.171 0.000 2.273 75 N HA 0.137 4.876 4.740 -0.001 0.000 0.231 75 N C -0.116 175.435 175.510 0.068 0.000 1.134 75 N CA -0.286 52.828 53.050 0.106 0.000 0.856 75 N CB 0.605 39.145 38.487 0.088 0.000 1.068 75 N HN 0.053 nan 8.380 nan 0.000 0.510 76 V N -3.198 116.770 119.914 0.090 0.000 2.914 76 V HA 0.542 4.661 4.120 -0.001 0.000 0.314 76 V C 0.238 176.406 176.094 0.122 0.000 1.084 76 V CA -0.986 61.400 62.300 0.144 0.000 0.963 76 V CB 1.671 33.639 31.823 0.243 0.000 1.025 76 V HN -0.256 nan 8.190 nan 0.000 0.432 77 V N 4.324 124.324 119.914 0.142 0.000 2.740 77 V HA 0.321 4.440 4.120 -0.001 0.000 0.303 77 V C 0.845 176.962 176.094 0.039 0.000 1.054 77 V CA -0.205 62.129 62.300 0.057 0.000 1.106 77 V CB 0.845 32.686 31.823 0.030 0.000 0.957 77 V HN 0.967 nan 8.190 nan 0.000 0.486 78 R N 3.627 124.048 120.500 -0.132 0.000 2.543 78 R HA 0.236 4.575 4.340 -0.001 0.000 0.277 78 R C -0.484 175.589 176.300 -0.378 0.000 1.074 78 R CA -0.587 55.347 56.100 -0.277 0.000 1.076 78 R CB 0.570 30.538 30.300 -0.553 0.000 0.993 78 R HN 0.486 nan 8.270 nan 0.000 0.459 79 L N 3.680 124.745 121.223 -0.263 0.000 2.268 79 L HA 0.223 4.562 4.340 -0.001 0.000 0.289 79 L C 0.114 176.833 176.870 -0.253 0.000 1.064 79 L CA 0.227 54.824 54.840 -0.405 0.000 0.824 79 L CB 0.296 42.148 42.059 -0.345 0.000 1.202 79 L HN 0.471 nan 8.230 nan 0.000 0.433 80 F N 1.762 121.618 119.950 -0.158 0.000 2.416 80 F HA 0.289 4.815 4.527 -0.001 0.000 0.296 80 F C 0.727 176.484 175.800 -0.072 0.000 1.099 80 F CA -0.032 57.928 58.000 -0.067 0.000 1.427 80 F CB 0.001 38.999 39.000 -0.004 0.000 1.079 80 F HN 0.485 nan 8.300 nan 0.000 0.536 81 D N -1.752 118.661 120.400 0.023 0.000 2.720 81 D HA 0.304 4.943 4.640 -0.001 0.000 0.239 81 D C -1.582 174.660 176.300 -0.097 0.000 1.218 81 D CA -0.134 53.867 54.000 0.002 0.000 0.748 81 D CB 2.312 43.166 40.800 0.091 0.000 1.387 81 D HN -0.338 nan 8.370 nan 0.000 0.438 82 V N 1.867 121.743 119.914 -0.064 0.000 2.407 82 V HA 0.424 4.543 4.120 -0.001 0.000 0.291 82 V C -0.214 175.865 176.094 -0.025 0.000 1.018 82 V CA -0.608 61.646 62.300 -0.076 0.000 0.842 82 V CB 1.382 33.161 31.823 -0.073 0.000 0.996 82 V HN 0.685 nan 8.190 nan 0.000 0.426 83 C N 3.357 122.648 119.300 -0.015 0.000 2.303 83 C HA 0.662 5.122 4.460 -0.001 0.000 0.326 83 C C 0.845 175.842 174.990 0.012 0.000 1.285 83 C CA -0.576 58.453 59.018 0.017 0.000 1.675 83 C CB 1.079 28.849 27.740 0.050 0.000 2.289 83 C HN 0.898 nan 8.230 nan 0.000 0.512 84 T N 1.419 115.981 114.554 0.014 0.000 2.744 84 T HA 0.408 4.757 4.350 -0.001 0.000 0.291 84 T C 0.714 175.426 174.700 0.020 0.000 0.957 84 T CA -0.366 61.743 62.100 0.014 0.000 1.002 84 T CB 0.788 69.663 68.868 0.011 0.000 0.919 84 T HN 0.808 nan 8.240 nan 0.000 0.468 85 V N 1.855 121.782 119.914 0.023 0.000 3.431 85 V HA 0.465 4.584 4.120 -0.001 0.000 0.253 85 V C 0.719 176.825 176.094 0.021 0.000 1.184 85 V CA 0.493 62.808 62.300 0.025 0.000 1.104 85 V CB -0.174 31.667 31.823 0.029 0.000 0.799 85 V HN 0.879 nan 8.190 nan 0.000 0.462 86 S N 0.194 115.906 115.700 0.021 0.000 2.543 86 S HA 0.662 5.131 4.470 -0.001 0.000 0.273 86 S C -1.105 173.507 174.600 0.019 0.000 1.152 86 S CA -0.720 57.492 58.200 0.019 0.000 0.910 86 S CB 2.155 65.368 63.200 0.022 0.000 1.105 86 S HN 0.570 nan 8.310 nan 0.000 0.465 87 R N 2.524 123.034 120.500 0.016 0.000 2.502 87 R HA 0.598 4.937 4.340 -0.001 0.000 0.298 87 R C -0.518 175.791 176.300 0.015 0.000 1.018 87 R CA -0.199 55.910 56.100 0.016 0.000 0.899 87 R CB 1.521 31.828 30.300 0.013 0.000 1.181 87 R HN 0.898 nan 8.270 nan 0.000 0.444 88 T N -1.224 113.340 114.554 0.016 0.000 2.773 88 T HA 0.281 4.631 4.350 -0.001 0.000 0.278 88 T C 0.530 175.239 174.700 0.015 0.000 1.011 88 T CA -0.659 61.449 62.100 0.015 0.000 1.014 88 T CB 1.445 70.322 68.868 0.015 0.000 1.293 88 T HN 0.357 nan 8.240 nan 0.000 0.554 89 D N -0.016 120.392 120.400 0.013 0.000 2.178 89 D HA 0.051 4.690 4.640 -0.001 0.000 0.201 89 D C 2.611 178.920 176.300 0.015 0.000 0.980 89 D CA 1.807 55.815 54.000 0.013 0.000 0.842 89 D CB -0.010 40.797 40.800 0.011 0.000 0.948 89 D HN 0.621 nan 8.370 nan 0.000 0.472 90 R N 0.703 121.214 120.500 0.017 0.000 2.100 90 R HA 0.165 4.505 4.340 -0.001 0.000 0.220 90 R C 0.901 177.215 176.300 0.024 0.000 1.091 90 R CA 1.394 57.506 56.100 0.020 0.000 0.986 90 R CB -0.803 29.509 30.300 0.019 0.000 0.888 90 R HN 0.536 nan 8.270 nan 0.000 0.444 91 E N -1.877 118.338 120.200 0.025 0.000 2.390 91 E HA 0.486 4.835 4.350 -0.001 0.000 0.277 91 E C -1.409 175.208 176.600 0.029 0.000 0.939 91 E CA -0.861 55.558 56.400 0.031 0.000 0.769 91 E CB 1.885 31.607 29.700 0.037 0.000 1.251 91 E HN -0.038 nan 8.360 nan 0.000 0.450 92 T N 1.460 116.034 114.554 0.033 0.000 2.829 92 T HA 0.372 4.721 4.350 -0.001 0.000 0.282 92 T C -0.628 174.093 174.700 0.036 0.000 0.990 92 T CA -0.904 61.213 62.100 0.029 0.000 1.028 92 T CB 0.777 69.659 68.868 0.024 0.000 0.951 92 T HN 0.282 nan 8.240 nan 0.000 0.460 93 K N 3.077 123.498 120.400 0.034 0.000 2.265 93 K HA 0.545 4.864 4.320 -0.001 0.000 0.267 93 K C -0.688 175.931 176.600 0.031 0.000 0.994 93 K CA -0.538 55.773 56.287 0.040 0.000 0.860 93 K CB 1.283 33.809 32.500 0.043 0.000 1.099 93 K HN 0.413 nan 8.250 nan 0.000 0.448 94 L N 1.712 122.952 121.223 0.029 0.000 2.331 94 L HA 0.465 4.804 4.340 -0.001 0.000 0.275 94 L C 0.002 176.883 176.870 0.019 0.000 1.022 94 L CA -0.870 53.978 54.840 0.013 0.000 0.812 94 L CB 1.946 44.000 42.059 -0.008 0.000 1.257 94 L HN 0.523 nan 8.230 nan 0.000 0.435 95 T N 3.002 117.560 114.554 0.007 0.000 2.770 95 T HA 0.495 4.844 4.350 -0.001 0.000 0.283 95 T C -0.435 174.230 174.700 -0.058 0.000 0.988 95 T CA -0.476 61.624 62.100 0.000 0.000 0.957 95 T CB 1.113 69.986 68.868 0.008 0.000 0.930 95 T HN 0.076 nan 8.240 nan 0.000 0.443 96 L N 4.163 125.344 121.223 -0.071 0.000 2.276 96 L HA 0.448 4.787 4.340 -0.001 0.000 0.286 96 L C -0.111 176.598 176.870 -0.268 0.000 1.061 96 L CA -0.322 54.391 54.840 -0.212 0.000 0.807 96 L CB 1.199 43.150 42.059 -0.181 0.000 1.177 96 L HN 0.394 nan 8.230 nan 0.000 0.429 97 V N 4.965 124.645 119.914 -0.389 0.000 2.328 97 V HA 0.424 4.543 4.120 -0.001 0.000 0.278 97 V C -0.199 175.687 176.094 -0.346 0.000 1.021 97 V CA -0.481 61.639 62.300 -0.301 0.000 0.838 97 V CB 0.518 32.146 31.823 -0.325 0.000 0.999 97 V HN 0.385 nan 8.190 nan 0.000 0.447 98 F N 1.785 121.685 119.950 -0.084 0.000 2.470 98 F HA 0.446 4.972 4.527 -0.001 0.000 0.329 98 F C 0.734 176.458 175.800 -0.128 0.000 1.072 98 F CA -0.815 57.082 58.000 -0.173 0.000 0.989 98 F CB 1.292 40.211 39.000 -0.136 0.000 1.193 98 F HN 0.493 nan 8.300 nan 0.000 0.481 99 E N 1.154 121.228 120.200 -0.209 0.000 2.442 99 E HA -0.031 4.318 4.350 -0.001 0.000 0.262 99 E C -1.425 175.286 176.600 0.186 0.000 1.004 99 E CA -0.046 56.337 56.400 -0.028 0.000 0.928 99 E CB 0.449 29.988 29.700 -0.268 0.000 0.937 99 E HN 0.655 nan 8.360 nan 0.000 0.446 100 H N 2.800 121.974 119.070 0.174 0.000 2.529 100 H HA 0.418 4.973 4.556 -0.001 0.000 0.348 100 H C -1.597 173.814 175.328 0.138 0.000 1.079 100 H CA -0.816 55.311 56.048 0.132 0.000 1.198 100 H CB 1.611 31.473 29.762 0.167 0.000 1.521 100 H HN 0.262 nan 8.280 nan 0.000 0.514 101 V N 4.045 123.701 119.914 -0.431 0.000 2.495 101 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 101 V C -0.434 175.425 176.094 -0.391 0.000 1.031 101 V CA -0.618 61.533 62.300 -0.248 0.000 0.871 101 V CB 1.721 33.485 31.823 -0.098 0.000 0.988 101 V HN 0.970 nan 8.190 nan 0.000 0.432 102 D N 4.699 125.028 120.400 -0.118 0.000 2.870 102 D HA 0.259 4.898 4.640 -0.001 0.000 0.241 102 D C 0.061 176.352 176.300 -0.016 0.000 1.234 102 D CA 0.741 54.720 54.000 -0.035 0.000 0.844 102 D CB -0.045 40.830 40.800 0.125 0.000 1.051 102 D HN 0.713 nan 8.370 nan 0.000 0.469 103 Q N 1.021 120.790 119.800 -0.051 0.000 2.403 103 Q HA 0.182 4.521 4.340 -0.001 0.000 0.267 103 Q C -1.975 174.012 176.000 -0.021 0.000 0.991 103 Q CA -0.898 54.905 55.803 -0.000 0.000 0.906 103 Q CB 1.475 30.236 28.738 0.039 0.000 1.422 103 Q HN 0.126 nan 8.270 nan 0.000 0.400 104 D N 2.135 122.537 120.400 0.003 0.000 2.442 104 D HA 0.176 4.815 4.640 -0.001 0.000 0.254 104 D C 0.647 176.971 176.300 0.039 0.000 1.069 104 D CA -0.750 53.248 54.000 -0.003 0.000 1.017 104 D CB 0.723 41.516 40.800 -0.011 0.000 1.172 104 D HN 0.579 nan 8.370 nan 0.000 0.561 105 L N -0.321 120.915 121.223 0.021 0.000 2.291 105 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 105 L C 1.544 178.480 176.870 0.110 0.000 1.120 105 L CA 1.134 56.014 54.840 0.066 0.000 0.799 105 L CB -0.344 41.723 42.059 0.014 0.000 0.925 105 L HN 0.485 nan 8.230 nan 0.000 0.446 106 T N -1.237 113.358 114.554 0.069 0.000 2.708 106 T HA -0.224 4.125 4.350 -0.001 0.000 0.266 106 T C 1.848 176.598 174.700 0.084 0.000 1.037 106 T CA 2.117 64.265 62.100 0.080 0.000 1.146 106 T CB -0.372 68.534 68.868 0.064 0.000 0.865 106 T HN 0.512 nan 8.240 nan 0.000 0.435 107 T N 0.355 114.957 114.554 0.081 0.000 2.812 107 T HA -0.151 4.198 4.350 -0.001 0.000 0.264 107 T C 1.804 176.552 174.700 0.079 0.000 1.042 107 T CA 1.068 63.210 62.100 0.070 0.000 1.140 107 T CB -0.698 68.204 68.868 0.057 0.000 0.870 107 T HN 0.422 nan 8.240 nan 0.000 0.445 108 Y N 1.800 122.104 120.300 0.007 0.000 2.081 108 Y HA -0.095 4.454 4.550 -0.001 0.000 0.280 108 Y C 2.162 178.067 175.900 0.008 0.000 1.163 108 Y CA 1.765 59.869 58.100 0.006 0.000 1.135 108 Y CB -0.552 37.909 38.460 0.001 0.000 0.970 108 Y HN 0.225 nan 8.280 nan 0.000 0.498 109 L N -0.274 120.980 121.223 0.052 0.000 2.083 109 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 109 L C 2.263 179.091 176.870 -0.069 0.000 1.083 109 L CA 1.641 56.465 54.840 -0.026 0.000 0.752 109 L CB -0.608 41.494 42.059 0.072 0.000 0.899 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 D N 0.564 120.946 120.400 -0.030 0.000 2.224 110 D HA -0.156 4.484 4.640 -0.001 0.000 0.205 110 D C 1.931 178.196 176.300 -0.059 0.000 0.965 110 D CA 1.097 55.083 54.000 -0.025 0.000 0.852 110 D CB 0.304 41.109 40.800 0.007 0.000 0.947 110 D HN 0.488 nan 8.370 nan 0.000 0.494 111 K N 0.200 120.538 120.400 -0.103 0.000 2.361 111 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 111 K C 0.824 177.337 176.600 -0.146 0.000 1.032 111 K CA -0.163 56.064 56.287 -0.100 0.000 1.048 111 K CB 0.549 33.004 32.500 -0.074 0.000 0.842 111 K HN -0.176 nan 8.250 nan 0.000 0.526 112 V N 4.025 123.799 119.914 -0.233 0.000 2.740 112 V HA 0.130 4.249 4.120 -0.001 0.000 0.303 112 V C -2.135 173.883 176.094 -0.126 0.000 1.054 112 V CA -1.851 60.303 62.300 -0.242 0.000 1.106 112 V CB 0.707 32.315 31.823 -0.358 0.000 0.957 112 V HN 0.307 nan 8.190 nan 0.000 0.486 113 P HA 0.178 nan 4.420 nan 0.000 0.272 113 P C -0.606 176.669 177.300 -0.042 0.000 1.223 113 P CA -0.373 62.695 63.100 -0.053 0.000 0.784 113 P CB 0.349 32.027 31.700 -0.038 0.000 0.923 114 E N 2.638 122.821 120.200 -0.028 0.000 2.502 114 E HA -0.027 4.322 4.350 -0.001 0.000 0.261 114 E C -1.320 175.273 176.600 -0.012 0.000 0.974 114 E CA -0.574 55.815 56.400 -0.017 0.000 0.936 114 E CB -0.236 29.456 29.700 -0.012 0.000 0.926 114 E HN 0.409 nan 8.360 nan 0.000 0.459 115 P HA 0.199 nan 4.420 nan 0.000 0.254 115 P C 0.251 177.552 177.300 0.001 0.000 1.494 115 P CA 0.158 63.258 63.100 -0.001 0.000 0.961 115 P CB 0.577 32.282 31.700 0.008 0.000 1.493 116 G N -0.675 108.117 108.800 -0.014 0.000 2.298 116 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.309 116 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.309 116 G C -1.427 173.456 174.900 -0.029 0.000 1.279 116 G CA -0.625 44.461 45.100 -0.023 0.000 1.042 116 G HN -0.045 nan 8.290 nan 0.000 0.480 117 V N 3.074 122.968 119.914 -0.032 0.000 2.555 117 V HA 0.423 4.543 4.120 -0.001 0.000 0.286 117 V C -1.353 174.742 176.094 0.002 0.000 1.044 117 V CA -0.732 61.565 62.300 -0.005 0.000 1.026 117 V CB 0.970 32.808 31.823 0.024 0.000 0.981 117 V HN 0.637 nan 8.190 nan 0.000 0.480 118 P HA 0.056 nan 4.420 nan 0.000 0.265 118 P C 1.089 178.411 177.300 0.036 0.000 1.187 118 P CA 0.173 63.294 63.100 0.035 0.000 0.766 118 P CB 0.397 32.122 31.700 0.042 0.000 0.820 119 T N 1.025 115.614 114.554 0.057 0.000 2.665 119 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 119 T C 1.505 176.251 174.700 0.077 0.000 1.035 119 T CA 1.374 63.531 62.100 0.094 0.000 1.151 119 T CB -0.276 68.657 68.868 0.109 0.000 0.862 119 T HN 0.491 nan 8.240 nan 0.000 0.438 120 E N 0.665 120.893 120.200 0.046 0.000 2.150 120 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 120 E C 2.456 179.081 176.600 0.041 0.000 0.985 120 E CA 1.059 57.474 56.400 0.026 0.000 0.814 120 E CB -0.448 29.257 29.700 0.009 0.000 0.752 120 E HN 0.486 nan 8.360 nan 0.000 0.466 121 T N 1.403 115.987 114.554 0.050 0.000 2.857 121 T HA 0.004 4.353 4.350 -0.001 0.000 0.266 121 T C 2.124 176.865 174.700 0.069 0.000 1.048 121 T CA 0.452 62.586 62.100 0.057 0.000 1.139 121 T CB -0.082 68.835 68.868 0.081 0.000 0.874 121 T HN 0.096 nan 8.240 nan 0.000 0.455 122 I N 1.171 121.777 120.570 0.061 0.000 2.118 122 I HA -0.246 3.924 4.170 -0.001 0.000 0.241 122 I C 2.653 178.899 176.117 0.214 0.000 1.070 122 I CA 1.451 62.795 61.300 0.072 0.000 1.327 122 I CB -0.356 37.585 38.000 -0.097 0.000 1.034 122 I HN 0.196 nan 8.210 nan 0.000 0.405 123 K N 0.848 121.398 120.400 0.251 0.000 2.044 123 K HA -0.311 4.009 4.320 -0.001 0.000 0.210 123 K C 1.812 178.602 176.600 0.317 0.000 1.049 123 K CA 2.506 58.970 56.287 0.295 0.000 0.927 123 K CB -0.208 32.275 32.500 -0.028 0.000 0.713 123 K HN 0.232 nan 8.250 nan 0.000 0.443 124 D N -0.097 120.400 120.400 0.162 0.000 2.117 124 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 124 D C 1.995 178.386 176.300 0.152 0.000 0.987 124 D CA 1.431 55.510 54.000 0.132 0.000 0.829 124 D CB 0.091 40.923 40.800 0.053 0.000 0.961 124 D HN 0.233 nan 8.370 nan 0.000 0.460 125 M N -0.717 118.943 119.600 0.100 0.000 2.175 125 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 125 M C 1.987 178.326 176.300 0.066 0.000 1.063 125 M CA 0.879 56.204 55.300 0.042 0.000 1.119 125 M CB -0.110 32.481 32.600 -0.016 0.000 1.377 125 M HN 0.155 nan 8.290 nan 0.000 0.415 126 M N -0.936 118.750 119.600 0.143 0.000 2.229 126 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 126 M C 2.194 178.545 176.300 0.085 0.000 1.063 126 M CA 1.556 56.919 55.300 0.104 0.000 1.114 126 M CB -1.192 31.464 32.600 0.093 0.000 1.387 126 M HN 0.242 nan 8.290 nan 0.000 0.420 127 F N 1.721 121.645 119.950 -0.043 0.000 2.186 127 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 127 F C 2.347 177.995 175.800 -0.253 0.000 1.090 127 F CA 1.644 59.373 58.000 -0.452 0.000 1.307 127 F CB -0.174 38.571 39.000 -0.425 0.000 1.019 127 F HN 0.219 nan 8.300 nan 0.000 0.489 128 Q N 0.088 119.849 119.800 -0.065 0.000 2.123 128 Q HA -0.147 4.192 4.340 -0.001 0.000 0.199 128 Q C 2.412 178.310 176.000 -0.170 0.000 0.966 128 Q CA 1.394 57.123 55.803 -0.123 0.000 0.845 128 Q CB -0.292 28.436 28.738 -0.017 0.000 0.907 128 Q HN 0.513 nan 8.270 nan 0.000 0.439 129 L N 0.631 121.769 121.223 -0.142 0.000 2.017 129 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 129 L C 2.095 178.841 176.870 -0.206 0.000 1.073 129 L CA 1.184 55.936 54.840 -0.147 0.000 0.745 129 L CB -0.110 41.883 42.059 -0.109 0.000 0.894 129 L HN 0.285 nan 8.230 nan 0.000 0.432 130 L N -0.778 120.295 121.223 -0.251 0.000 2.141 130 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 130 L C 2.804 179.473 176.870 -0.335 0.000 1.094 130 L CA 0.908 55.579 54.840 -0.281 0.000 0.763 130 L CB -0.466 41.416 42.059 -0.296 0.000 0.908 130 L HN 0.236 nan 8.230 nan 0.000 0.437 131 R N -0.151 120.094 120.500 -0.424 0.000 2.075 131 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 131 R C 2.365 178.507 176.300 -0.265 0.000 1.126 131 R CA 1.329 57.230 56.100 -0.331 0.000 0.963 131 R CB -0.702 29.388 30.300 -0.349 0.000 0.858 131 R HN 0.430 nan 8.270 nan 0.000 0.435 132 G N 1.338 109.989 108.800 -0.248 0.000 2.446 132 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 132 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 132 G C 1.320 176.026 174.900 -0.323 0.000 1.168 132 G CA 0.376 45.278 45.100 -0.329 0.000 0.771 132 G HN 0.132 nan 8.290 nan 0.000 0.551 133 L N 1.079 122.108 121.223 -0.325 0.000 2.056 133 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 133 L C 2.323 178.870 176.870 -0.538 0.000 1.078 133 L CA 2.390 56.954 54.840 -0.461 0.000 0.749 133 L CB -0.694 41.110 42.059 -0.425 0.000 0.901 133 L HN 0.333 nan 8.230 nan 0.000 0.433 134 D N -1.548 118.652 120.400 -0.334 0.000 2.149 134 D HA -0.311 4.328 4.640 -0.001 0.000 0.198 134 D C 2.116 178.313 176.300 -0.171 0.000 0.990 134 D CA 1.220 55.102 54.000 -0.197 0.000 0.839 134 D CB -0.233 40.526 40.800 -0.069 0.000 0.948 134 D HN 0.352 nan 8.370 nan 0.000 0.460 135 F N 0.352 120.080 119.950 -0.371 0.000 2.102 135 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 135 F C 1.784 177.461 175.800 -0.204 0.000 1.105 135 F CA 0.984 58.778 58.000 -0.344 0.000 1.239 135 F CB -0.416 38.154 39.000 -0.717 0.000 0.991 135 F HN -0.018 nan 8.300 nan 0.000 0.474 136 L N 0.635 121.619 121.223 -0.398 0.000 2.017 136 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 136 L C 2.595 179.350 176.870 -0.190 0.000 1.073 136 L CA 2.049 56.646 54.840 -0.405 0.000 0.745 136 L CB -1.828 40.006 42.059 -0.375 0.000 0.894 136 L HN 0.324 nan 8.230 nan 0.000 0.432 137 H N -1.403 117.538 119.070 -0.215 0.000 2.421 137 H HA -0.114 4.441 4.556 -0.001 0.000 0.298 137 H C 2.274 177.471 175.328 -0.219 0.000 1.087 137 H CA 1.095 57.043 56.048 -0.167 0.000 1.330 137 H CB 0.151 29.845 29.762 -0.114 0.000 1.388 137 H HN 0.437 nan 8.280 nan 0.000 0.526 138 S N 0.306 115.900 115.700 -0.178 0.000 2.481 138 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 138 S C 1.242 175.507 174.600 -0.559 0.000 0.996 138 S CA 0.704 58.695 58.200 -0.348 0.000 0.942 138 S CB -0.101 62.862 63.200 -0.394 0.000 0.768 138 S HN 0.540 nan 8.310 nan 0.000 0.520 139 H N 1.322 120.193 119.070 -0.332 0.000 2.505 139 H HA 0.357 4.912 4.556 -0.001 0.000 0.289 139 H C 0.123 175.357 175.328 -0.157 0.000 1.052 139 H CA -0.128 55.757 56.048 -0.272 0.000 1.156 139 H CB 0.221 29.732 29.762 -0.418 0.000 1.507 139 H HN 0.146 nan 8.280 nan 0.000 0.548 140 R N -0.440 120.017 120.500 -0.072 0.000 3.651 140 R HA -0.118 4.221 4.340 -0.001 0.000 0.292 140 R C -0.710 175.581 176.300 -0.016 0.000 1.161 140 R CA 0.154 56.222 56.100 -0.052 0.000 0.787 140 R CB -2.979 27.293 30.300 -0.048 0.000 1.249 140 R HN 0.066 nan 8.270 nan 0.000 0.476 141 V N 1.016 120.934 119.914 0.006 0.000 2.370 141 V HA 0.425 4.544 4.120 -0.001 0.000 0.283 141 V C 0.716 176.869 176.094 0.098 0.000 1.023 141 V CA -0.801 61.521 62.300 0.038 0.000 0.857 141 V CB 2.179 34.007 31.823 0.008 0.000 0.985 141 V HN -0.007 nan 8.190 nan 0.000 0.443 142 V N 4.312 124.292 119.914 0.111 0.000 2.539 142 V HA 0.279 4.399 4.120 -0.001 0.000 0.292 142 V C 1.117 177.330 176.094 0.198 0.000 1.045 142 V CA -0.372 62.037 62.300 0.181 0.000 0.945 142 V CB 1.385 33.324 31.823 0.193 0.000 0.993 142 V HN 0.942 nan 8.190 nan 0.000 0.464 143 H N 3.936 123.087 119.070 0.135 0.000 2.268 143 H HA 0.005 4.560 4.556 -0.001 0.000 0.304 143 H C 1.684 177.073 175.328 0.102 0.000 1.064 143 H CA 2.218 58.324 56.048 0.098 0.000 1.316 143 H CB 0.359 30.140 29.762 0.033 0.000 1.386 143 H HN 0.723 nan 8.280 nan 0.000 0.496 144 R N -1.114 119.580 120.500 0.324 0.000 3.590 144 R HA -0.174 4.165 4.340 -0.001 0.000 0.463 144 R C -0.361 176.044 176.300 0.175 0.000 0.657 144 R CA 1.371 57.562 56.100 0.151 0.000 1.512 144 R CB -1.349 28.957 30.300 0.010 0.000 2.154 144 R HN 0.373 nan 8.270 nan 0.000 0.409 145 D N 0.318 120.951 120.400 0.390 0.000 2.992 145 D HA 0.214 4.854 4.640 -0.001 0.000 0.372 145 D C -0.764 175.576 176.300 0.066 0.000 1.374 145 D CA -0.219 53.902 54.000 0.201 0.000 0.769 145 D CB 0.388 41.285 40.800 0.161 0.000 1.215 145 D HN 0.116 nan 8.370 nan 0.000 0.473 146 L N 1.928 123.053 121.223 -0.164 0.000 2.410 146 L HA 0.258 4.597 4.340 -0.001 0.000 0.273 146 L C 0.123 176.815 176.870 -0.296 0.000 1.152 146 L CA 0.548 55.113 54.840 -0.459 0.000 0.855 146 L CB 0.270 42.092 42.059 -0.395 0.000 1.129 146 L HN 0.219 nan 8.230 nan 0.000 0.463 147 K N 2.913 123.099 120.400 -0.357 0.000 2.578 147 K HA 0.421 4.740 4.320 -0.001 0.000 0.287 147 K C -2.743 173.619 176.600 -0.397 0.000 1.010 147 K CA -1.578 54.349 56.287 -0.601 0.000 0.889 147 K CB 1.080 33.306 32.500 -0.457 0.000 1.514 147 K HN -0.000 nan 8.250 nan 0.000 0.424 148 P HA -0.184 nan 4.420 nan 0.000 0.217 148 P C 0.691 177.938 177.300 -0.089 0.000 1.148 148 P CA 1.449 64.456 63.100 -0.155 0.000 0.828 148 P CB 0.163 31.830 31.700 -0.056 0.000 0.783 149 Q N -0.659 119.090 119.800 -0.086 0.000 2.297 149 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 149 Q C 0.806 176.776 176.000 -0.050 0.000 0.962 149 Q CA 1.185 56.959 55.803 -0.048 0.000 0.879 149 Q CB -0.880 27.836 28.738 -0.036 0.000 0.947 149 Q HN 0.490 nan 8.270 nan 0.000 0.462 150 N N -0.570 118.093 118.700 -0.062 0.000 2.328 150 N HA 0.183 4.922 4.740 -0.001 0.000 0.247 150 N C -0.737 174.757 175.510 -0.028 0.000 1.165 150 N CA -0.064 52.972 53.050 -0.023 0.000 0.873 150 N CB 0.330 38.844 38.487 0.046 0.000 1.125 150 N HN 0.061 nan 8.380 nan 0.000 0.513 151 I N 1.346 121.876 120.570 -0.066 0.000 2.307 151 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 151 I C -0.280 175.802 176.117 -0.057 0.000 1.021 151 I CA -0.710 60.551 61.300 -0.065 0.000 1.224 151 I CB 1.007 38.954 38.000 -0.090 0.000 1.376 151 I HN -0.022 nan 8.210 nan 0.000 0.470 152 L N 6.827 128.017 121.223 -0.054 0.000 2.343 152 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 152 L C -0.481 176.345 176.870 -0.074 0.000 1.056 152 L CA -0.950 53.850 54.840 -0.068 0.000 0.804 152 L CB 1.711 43.719 42.059 -0.085 0.000 1.203 152 L HN 0.242 nan 8.230 nan 0.000 0.440 153 V N 1.112 120.980 119.914 -0.077 0.000 2.447 153 V HA 0.245 4.365 4.120 -0.001 0.000 0.292 153 V C 0.237 176.288 176.094 -0.071 0.000 1.021 153 V CA -0.485 61.749 62.300 -0.110 0.000 0.850 153 V CB 1.633 33.343 31.823 -0.188 0.000 1.005 153 V HN 0.804 nan 8.190 nan 0.000 0.426 154 T N 2.687 117.206 114.554 -0.059 0.000 2.726 154 T HA 0.098 4.447 4.350 -0.001 0.000 0.294 154 T C 1.485 176.181 174.700 -0.007 0.000 1.013 154 T CA 0.505 62.593 62.100 -0.020 0.000 0.996 154 T CB 1.001 69.860 68.868 -0.015 0.000 1.016 154 T HN 0.955 nan 8.240 nan 0.000 0.529 155 S N 0.207 115.921 115.700 0.022 0.000 2.515 155 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 155 S C 1.829 176.447 174.600 0.029 0.000 0.987 155 S CA 0.793 59.017 58.200 0.039 0.000 0.936 155 S CB -0.300 62.929 63.200 0.049 0.000 0.766 155 S HN 0.689 nan 8.310 nan 0.000 0.528 156 S N 0.198 115.904 115.700 0.012 0.000 2.577 156 S HA 0.512 4.982 4.470 -0.001 0.000 0.219 156 S C 1.328 175.920 174.600 -0.014 0.000 0.962 156 S CA 0.168 58.372 58.200 0.007 0.000 0.921 156 S CB -0.275 62.929 63.200 0.008 0.000 0.789 156 S HN 1.329 nan 8.310 nan 0.000 0.497 157 G N 0.879 109.651 108.800 -0.046 0.000 2.130 157 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 157 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 157 G C -0.290 174.554 174.900 -0.093 0.000 0.999 157 G CA 0.062 45.097 45.100 -0.107 0.000 0.686 157 G HN 0.723 nan 8.290 nan 0.000 0.515 158 Q N 0.063 119.825 119.800 -0.064 0.000 2.261 158 Q HA 0.597 4.937 4.340 -0.001 0.000 0.252 158 Q C 0.203 176.165 176.000 -0.063 0.000 0.915 158 Q CA -0.798 54.976 55.803 -0.048 0.000 0.915 158 Q CB 0.530 29.253 28.738 -0.026 0.000 1.204 158 Q HN 0.229 nan 8.270 nan 0.000 0.421 159 I N 3.694 124.230 120.570 -0.056 0.000 2.385 159 I HA 0.351 4.520 4.170 -0.001 0.000 0.294 159 I C -0.278 175.817 176.117 -0.037 0.000 0.988 159 I CA -0.198 61.064 61.300 -0.063 0.000 1.265 159 I CB 1.385 39.345 38.000 -0.067 0.000 1.388 159 I HN 0.641 nan 8.210 nan 0.000 0.480 160 K N 6.379 126.760 120.400 -0.031 0.000 2.471 160 K HA 0.548 4.867 4.320 -0.001 0.000 0.252 160 K C -1.067 175.545 176.600 0.020 0.000 0.938 160 K CA -0.695 55.592 56.287 0.001 0.000 0.796 160 K CB 2.664 35.165 32.500 0.002 0.000 1.161 160 K HN 0.411 nan 8.250 nan 0.000 0.425 161 L N 2.401 123.660 121.223 0.060 0.000 2.371 161 L HA 0.562 4.901 4.340 -0.001 0.000 0.272 161 L C 0.175 177.216 176.870 0.285 0.000 1.124 161 L CA -0.271 54.647 54.840 0.131 0.000 0.816 161 L CB 1.124 43.231 42.059 0.079 0.000 1.129 161 L HN 0.720 nan 8.230 nan 0.000 0.448 162 A N 1.261 124.245 122.820 0.273 0.000 2.532 162 A HA 0.636 4.955 4.320 -0.001 0.000 0.290 162 A C -0.820 176.823 177.584 0.097 0.000 1.143 162 A CA -0.464 51.626 52.037 0.089 0.000 0.728 162 A CB 1.323 20.286 19.000 -0.061 0.000 1.317 162 A HN 0.752 nan 8.150 nan 0.000 0.414 163 D N -1.086 119.131 120.400 -0.306 0.000 2.739 163 D HA -0.129 4.510 4.640 -0.001 0.000 0.240 163 D C -0.521 175.612 176.300 -0.279 0.000 1.114 163 D CA 2.131 55.962 54.000 -0.280 0.000 0.695 163 D CB -1.818 38.928 40.800 -0.090 0.000 1.078 163 D HN 0.803 nan 8.370 nan 0.000 0.434 164 F N -3.249 116.490 119.950 -0.352 0.000 2.640 164 F HA 0.784 5.310 4.527 -0.001 0.000 0.324 164 F C 1.347 177.023 175.800 -0.206 0.000 1.077 164 F CA -0.279 57.462 58.000 -0.431 0.000 0.965 164 F CB 1.409 40.066 39.000 -0.573 0.000 1.351 164 F HN 0.015 nan 8.300 nan 0.000 0.487 165 G N 0.438 109.275 108.800 0.062 0.000 2.195 165 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.224 165 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.224 165 G C -0.848 174.047 174.900 -0.008 0.000 0.990 165 G CA -0.088 45.063 45.100 0.086 0.000 0.639 165 G HN 0.605 nan 8.290 nan 0.000 0.514 166 L N 1.233 122.423 121.223 -0.054 0.000 2.317 166 L HA 0.833 5.172 4.340 -0.001 0.000 0.281 166 L C 1.099 178.004 176.870 0.058 0.000 1.024 166 L CA -0.478 54.315 54.840 -0.078 0.000 0.810 166 L CB 0.825 42.722 42.059 -0.271 0.000 1.240 166 L HN 0.450 nan 8.230 nan 0.000 0.427 167 A N 2.577 125.464 122.820 0.110 0.000 2.466 167 A HA 0.484 4.803 4.320 -0.001 0.000 0.238 167 A C 0.792 178.482 177.584 0.178 0.000 1.074 167 A CA 0.009 52.131 52.037 0.143 0.000 0.774 167 A CB -0.017 19.067 19.000 0.140 0.000 1.015 167 A HN 0.867 nan 8.150 nan 0.000 0.498 168 R N 1.444 122.010 120.500 0.109 0.000 2.296 168 R HA 0.504 4.843 4.340 -0.001 0.000 0.323 168 R C -0.013 176.319 176.300 0.053 0.000 1.067 168 R CA 0.616 56.757 56.100 0.068 0.000 0.946 168 R CB -1.010 29.309 30.300 0.032 0.000 0.991 168 R HN 1.229 nan 8.270 nan 0.000 0.448 169 I N -1.593 118.978 120.570 0.002 0.000 3.002 169 I HA 0.619 4.788 4.170 -0.001 0.000 0.310 169 I C -0.041 176.059 176.117 -0.028 0.000 1.087 169 I CA -1.656 59.635 61.300 -0.015 0.000 1.017 169 I CB 2.085 40.040 38.000 -0.075 0.000 1.226 169 I HN 0.569 nan 8.210 nan 0.000 0.443 170 Y N 2.346 122.596 120.300 -0.083 0.000 2.610 170 Y HA 0.388 4.937 4.550 -0.001 0.000 0.332 170 Y C -0.063 175.769 175.900 -0.113 0.000 1.201 170 Y CA 0.711 58.763 58.100 -0.080 0.000 1.465 170 Y CB 0.684 39.110 38.460 -0.057 0.000 1.283 170 Y HN 0.689 nan 8.280 nan 0.000 0.563 171 S N 4.885 119.994 115.700 -0.985 0.000 2.546 171 S HA 0.545 5.014 4.470 -0.001 0.000 0.272 171 S C -0.836 173.193 174.600 -0.952 0.000 1.140 171 S CA -0.390 57.302 58.200 -0.846 0.000 0.920 171 S CB 0.132 63.070 63.200 -0.435 0.000 1.083 171 S HN 0.906 nan 8.310 nan 0.000 0.476 172 F N 1.494 121.066 119.950 -0.630 0.000 2.408 172 F HA 0.410 4.936 4.527 -0.001 0.000 0.361 172 F C 1.313 176.985 175.800 -0.214 0.000 1.108 172 F CA 0.286 58.102 58.000 -0.306 0.000 0.982 172 F CB -2.061 36.877 39.000 -0.102 0.000 0.980 172 F HN 1.149 nan 8.300 nan 0.000 0.557 173 Q N 2.191 121.891 119.800 -0.166 0.000 2.300 173 Q HA 0.300 4.639 4.340 -0.001 0.000 0.367 173 Q C 1.518 177.440 176.000 -0.131 0.000 1.215 173 Q CA 2.027 57.755 55.803 -0.125 0.000 1.218 173 Q CB -2.616 26.094 28.738 -0.047 0.000 1.426 173 Q HN 2.977 nan 8.270 nan 0.000 0.304 174 M N -2.744 116.748 119.600 -0.180 0.000 2.899 174 M HA 0.222 4.701 4.480 -0.001 0.000 0.195 174 M C 1.243 177.469 176.300 -0.124 0.000 0.603 174 M CA 2.132 57.343 55.300 -0.147 0.000 0.712 174 M CB -2.650 29.886 32.600 -0.107 0.000 2.569 174 M HN 2.828 nan 8.290 nan 0.000 0.406 175 A N -2.554 120.189 122.820 -0.128 0.000 3.330 175 A HA 0.588 4.907 4.320 -0.001 0.000 0.248 175 A C 1.664 179.211 177.584 -0.061 0.000 1.237 175 A CA 2.149 54.133 52.037 -0.089 0.000 1.268 175 A CB -2.527 16.428 19.000 -0.075 0.000 1.128 175 A HN 3.417 nan 8.150 nan 0.000 0.922 176 L N -3.448 117.737 121.223 -0.063 0.000 4.586 176 L HA 0.135 4.474 4.340 -0.001 0.000 0.401 176 L C 1.447 178.293 176.870 -0.040 0.000 0.854 176 L CA 2.609 57.424 54.840 -0.042 0.000 1.918 176 L CB -3.029 39.014 42.059 -0.027 0.000 1.631 176 L HN 2.821 nan 8.230 nan 0.000 0.579 177 T N -2.969 111.555 114.554 -0.049 0.000 2.918 177 T HA 0.747 5.096 4.350 -0.001 0.000 0.286 177 T C 0.364 175.032 174.700 -0.052 0.000 1.026 177 T CA 0.399 62.472 62.100 -0.044 0.000 1.031 177 T CB 1.546 70.388 68.868 -0.044 0.000 1.046 177 T HN 2.467 nan 8.240 nan 0.000 0.479 178 S N 0.527 116.200 115.700 -0.045 0.000 3.471 178 S HA -0.114 4.355 4.470 -0.001 0.000 0.577 178 S C 0.399 174.968 174.600 -0.052 0.000 0.626 178 S CA 0.369 58.540 58.200 -0.049 0.000 1.399 178 S CB -1.377 61.788 63.200 -0.058 0.000 0.984 178 S HN 1.985 nan 8.310 nan 0.000 0.905 179 V N 2.410 122.297 119.914 -0.044 0.000 3.451 179 V HA 0.450 4.569 4.120 -0.001 0.000 0.288 179 V C 0.340 176.409 176.094 -0.042 0.000 1.502 179 V CA 0.440 62.716 62.300 -0.041 0.000 1.026 179 V CB 1.145 32.950 31.823 -0.029 0.000 0.840 179 V HN 0.645 nan 8.190 nan 0.000 0.437 180 V N 2.996 122.880 119.914 -0.050 0.000 2.318 180 V HA 0.464 4.583 4.120 -0.001 0.000 0.271 180 V C 0.067 176.106 176.094 -0.091 0.000 1.030 180 V CA -0.481 61.783 62.300 -0.060 0.000 0.844 180 V CB 1.122 32.912 31.823 -0.056 0.000 1.015 180 V HN 0.262 nan 8.190 nan 0.000 0.460 181 V N 3.492 123.353 119.914 -0.088 0.000 2.465 181 V HA 0.326 4.446 4.120 -0.001 0.000 0.279 181 V C 0.663 176.659 176.094 -0.165 0.000 1.045 181 V CA -0.310 61.927 62.300 -0.104 0.000 0.938 181 V CB 1.254 33.035 31.823 -0.069 0.000 0.986 181 V HN 0.827 nan 8.190 nan 0.000 0.467 182 T N 6.299 120.719 114.554 -0.224 0.000 2.780 182 T HA 0.429 4.778 4.350 -0.001 0.000 0.294 182 T C 0.900 175.470 174.700 -0.217 0.000 0.949 182 T CA -0.178 61.675 62.100 -0.412 0.000 1.074 182 T CB 0.738 69.313 68.868 -0.489 0.000 0.910 182 T HN 0.507 nan 8.240 nan 0.000 0.501 183 L N 1.793 122.903 121.223 -0.188 0.000 2.667 183 L HA 0.185 4.525 4.340 -0.001 0.000 0.232 183 L C 1.419 178.391 176.870 0.169 0.000 1.138 183 L CA -0.227 54.629 54.840 0.025 0.000 0.921 183 L CB 0.039 42.137 42.059 0.065 0.000 1.180 183 L HN 0.700 nan 8.230 nan 0.000 0.487 184 W N -0.409 120.870 121.300 -0.035 0.000 2.421 184 W HA -0.117 4.543 4.660 -0.001 0.000 0.270 184 W C 1.393 177.695 176.519 -0.362 0.000 1.233 184 W CA 0.446 57.653 57.345 -0.231 0.000 1.226 184 W CB -0.786 28.411 29.460 -0.438 0.000 1.121 184 W HN 0.226 nan 8.180 nan 0.000 0.579 185 Y N -0.577 119.948 120.300 0.375 0.000 2.584 185 Y HA 0.273 4.822 4.550 -0.001 0.000 0.254 185 Y C 1.216 177.317 175.900 0.335 0.000 1.177 185 Y CA -0.616 57.691 58.100 0.346 0.000 1.216 185 Y CB -0.199 38.392 38.460 0.219 0.000 1.172 185 Y HN -0.426 nan 8.280 nan 0.000 0.529 186 R N 1.222 121.896 120.500 0.289 0.000 2.490 186 R HA 0.564 4.903 4.340 -0.001 0.000 0.278 186 R C 0.181 176.419 176.300 -0.104 0.000 1.069 186 R CA -0.195 55.973 56.100 0.113 0.000 1.080 186 R CB 0.918 31.224 30.300 0.010 0.000 1.030 186 R HN 0.185 nan 8.270 nan 0.000 0.491 187 A N 3.794 126.449 122.820 -0.275 0.000 2.322 187 A HA 0.358 4.678 4.320 -0.001 0.000 0.269 187 A C -1.573 175.531 177.584 -0.799 0.000 1.094 187 A CA -1.436 50.127 52.037 -0.792 0.000 0.807 187 A CB 0.299 19.081 19.000 -0.363 0.000 1.047 187 A HN 0.401 nan 8.150 nan 0.000 0.487 188 P HA -0.179 nan 4.420 nan 0.000 0.217 188 P C 1.229 178.119 177.300 -0.684 0.000 1.150 188 P CA 1.597 64.161 63.100 -0.893 0.000 0.832 188 P CB 0.075 31.023 31.700 -1.254 0.000 0.787 189 E N -0.019 119.789 120.200 -0.652 0.000 2.153 189 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 189 E C 1.841 178.275 176.600 -0.278 0.000 0.988 189 E CA 1.201 57.337 56.400 -0.441 0.000 0.811 189 E CB -1.452 28.044 29.700 -0.341 0.000 0.746 189 E HN 0.105 nan 8.360 nan 0.000 0.466 190 V N 1.788 121.549 119.914 -0.255 0.000 2.379 190 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 190 V C 2.655 178.648 176.094 -0.167 0.000 1.044 190 V CA 1.300 63.489 62.300 -0.186 0.000 1.036 190 V CB -0.543 31.165 31.823 -0.191 0.000 0.664 190 V HN 0.163 nan 8.190 nan 0.000 0.453 191 L N -0.587 120.514 121.223 -0.203 0.000 2.191 191 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 191 L C 2.127 178.933 176.870 -0.106 0.000 1.103 191 L CA 1.267 56.024 54.840 -0.139 0.000 0.769 191 L CB -0.417 41.546 42.059 -0.160 0.000 0.908 191 L HN 0.303 nan 8.230 nan 0.000 0.438 192 L N -0.728 120.400 121.223 -0.158 0.000 2.599 192 L HA -0.011 4.328 4.340 -0.001 0.000 0.230 192 L C 0.565 177.389 176.870 -0.077 0.000 1.141 192 L CA 0.108 54.877 54.840 -0.117 0.000 0.877 192 L CB -0.298 41.621 42.059 -0.234 0.000 1.009 192 L HN 0.331 nan 8.230 nan 0.000 0.447 193 Q N 0.053 119.806 119.800 -0.079 0.000 2.451 193 Q HA -0.203 4.136 4.340 -0.001 0.000 0.305 193 Q C 0.313 176.286 176.000 -0.046 0.000 1.345 193 Q CA 0.430 56.203 55.803 -0.050 0.000 0.854 193 Q CB -1.451 27.274 28.738 -0.021 0.000 1.162 193 Q HN 0.426 nan 8.270 nan 0.000 0.440 194 S N -1.086 114.568 115.700 -0.076 0.000 2.719 194 S HA 0.563 5.032 4.470 -0.001 0.000 0.285 194 S C 0.241 174.826 174.600 -0.026 0.000 1.137 194 S CA -0.477 57.680 58.200 -0.072 0.000 1.012 194 S CB 1.377 64.493 63.200 -0.139 0.000 1.134 194 S HN 0.316 nan 8.310 nan 0.000 0.544 195 S N 1.090 116.772 115.700 -0.029 0.000 2.580 195 S HA 0.430 4.899 4.470 -0.001 0.000 0.274 195 S C -0.927 173.680 174.600 0.011 0.000 1.329 195 S CA -0.276 57.922 58.200 -0.004 0.000 1.036 195 S CB 0.242 63.414 63.200 -0.048 0.000 0.919 195 S HN 0.571 nan 8.310 nan 0.000 0.515 196 Y N 0.343 120.589 120.300 -0.089 0.000 2.536 196 Y HA 0.874 5.423 4.550 -0.001 0.000 0.347 196 Y C -0.339 175.509 175.900 -0.085 0.000 1.000 196 Y CA -1.027 57.015 58.100 -0.097 0.000 1.051 196 Y CB 0.714 39.122 38.460 -0.087 0.000 1.259 196 Y HN 0.708 nan 8.280 nan 0.000 0.468 197 A N 1.169 123.815 122.820 -0.290 0.000 4.015 197 A HA 0.423 4.742 4.320 -0.001 0.000 0.233 197 A C 1.021 178.514 177.584 -0.151 0.000 0.909 197 A CA -0.078 51.716 52.037 -0.406 0.000 0.683 197 A CB -0.006 18.815 19.000 -0.299 0.000 1.540 197 A HN 1.137 nan 8.150 nan 0.000 0.809 198 T N -2.018 112.383 114.554 -0.254 0.000 2.849 198 T HA -0.022 4.327 4.350 -0.001 0.000 0.270 198 T C -0.975 173.598 174.700 -0.211 0.000 1.066 198 T CA 1.965 63.808 62.100 -0.428 0.000 1.130 198 T CB -1.388 66.968 68.868 -0.854 0.000 0.864 198 T HN 0.279 nan 8.240 nan 0.000 0.481 199 P HA 0.107 nan 4.420 nan 0.000 0.226 199 P C 1.700 179.058 177.300 0.097 0.000 1.153 199 P CA 0.112 63.225 63.100 0.023 0.000 0.777 199 P CB -0.230 31.473 31.700 0.005 0.000 0.794 200 V N 0.418 120.392 119.914 0.100 0.000 2.469 200 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 200 V C 1.753 177.965 176.094 0.197 0.000 1.064 200 V CA 2.051 64.433 62.300 0.137 0.000 1.066 200 V CB -0.910 31.013 31.823 0.166 0.000 0.667 200 V HN 0.142 nan 8.190 nan 0.000 0.461 201 D N -0.631 119.892 120.400 0.205 0.000 2.194 201 D HA -0.046 4.593 4.640 -0.001 0.000 0.204 201 D C 2.034 178.451 176.300 0.195 0.000 0.964 201 D CA 0.610 54.739 54.000 0.215 0.000 0.846 201 D CB -0.005 40.977 40.800 0.304 0.000 0.962 201 D HN 0.253 nan 8.370 nan 0.000 0.490 202 L N 0.251 121.600 121.223 0.210 0.000 2.217 202 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 202 L C 2.185 179.152 176.870 0.161 0.000 1.107 202 L CA 0.822 55.754 54.840 0.153 0.000 0.783 202 L CB -0.961 41.185 42.059 0.145 0.000 0.919 202 L HN 0.327 nan 8.230 nan 0.000 0.442 203 W N 1.056 122.397 121.300 0.069 0.000 2.354 203 W HA -0.230 4.429 4.660 -0.001 0.000 0.315 203 W C 2.378 178.976 176.519 0.131 0.000 1.206 203 W CA 1.785 59.178 57.345 0.080 0.000 1.290 203 W CB -0.194 29.286 29.460 0.032 0.000 1.152 203 W HN 0.137 nan 8.180 nan 0.000 0.489 204 S N 0.906 116.810 115.700 0.340 0.000 2.370 204 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 204 S C 1.858 176.540 174.600 0.136 0.000 1.033 204 S CA 1.721 60.090 58.200 0.281 0.000 1.011 204 S CB -0.878 62.455 63.200 0.221 0.000 0.852 204 S HN 0.140 nan 8.310 nan 0.000 0.457 205 V N 1.823 121.779 119.914 0.070 0.000 2.392 205 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 205 V C 2.606 178.731 176.094 0.051 0.000 1.059 205 V CA 1.977 64.293 62.300 0.027 0.000 1.051 205 V CB -1.541 30.277 31.823 -0.007 0.000 0.658 205 V HN 0.605 nan 8.190 nan 0.000 0.455 206 G N -1.239 107.557 108.800 -0.007 0.000 2.421 206 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 206 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 206 G C 1.739 176.614 174.900 -0.041 0.000 1.171 206 G CA 1.308 46.384 45.100 -0.039 0.000 0.775 206 G HN 0.546 nan 8.290 nan 0.000 0.543 207 C N 0.198 119.451 119.300 -0.079 0.000 2.425 207 C HA 0.057 4.516 4.460 -0.001 0.000 0.277 207 C C 2.821 177.910 174.990 0.164 0.000 1.280 207 C CA 0.444 59.476 59.018 0.023 0.000 1.744 207 C CB -0.947 26.923 27.740 0.217 0.000 1.989 207 C HN 0.462 nan 8.230 nan 0.000 0.491 208 I N -0.341 120.358 120.570 0.215 0.000 2.353 208 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 208 I C 2.373 178.622 176.117 0.220 0.000 1.119 208 I CA 1.098 62.516 61.300 0.197 0.000 1.417 208 I CB -0.454 37.596 38.000 0.084 0.000 1.078 208 I HN 0.212 nan 8.210 nan 0.000 0.421 209 F N 2.159 122.125 119.950 0.027 0.000 2.091 209 F HA -0.299 4.227 4.527 -0.001 0.000 0.299 209 F C 2.469 178.350 175.800 0.135 0.000 1.103 209 F CA 1.415 59.445 58.000 0.050 0.000 1.228 209 F CB -0.865 38.135 39.000 -0.000 0.000 0.984 209 F HN 0.054 nan 8.300 nan 0.000 0.477 210 A N -0.283 122.580 122.820 0.072 0.000 1.908 210 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 210 A C 2.257 179.884 177.584 0.072 0.000 1.181 210 A CA 1.859 53.872 52.037 -0.040 0.000 0.627 210 A CB -1.071 17.825 19.000 -0.173 0.000 0.818 210 A HN 0.563 nan 8.150 nan 0.000 0.445 211 E N -0.864 119.386 120.200 0.083 0.000 2.204 211 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 211 E C 1.961 178.612 176.600 0.085 0.000 0.989 211 E CA 0.936 57.389 56.400 0.089 0.000 0.824 211 E CB -0.188 29.601 29.700 0.147 0.000 0.756 211 E HN 0.667 nan 8.360 nan 0.000 0.477 212 M N -0.547 119.100 119.600 0.078 0.000 2.159 212 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 212 M C 1.398 177.604 176.300 -0.157 0.000 1.063 212 M CA 1.350 56.632 55.300 -0.029 0.000 1.110 212 M CB -0.056 32.515 32.600 -0.048 0.000 1.374 212 M HN 0.173 nan 8.290 nan 0.000 0.411 213 F N -0.596 119.350 119.950 -0.007 0.000 2.219 213 F HA -0.016 4.511 4.527 -0.001 0.000 0.294 213 F C 2.392 178.171 175.800 -0.035 0.000 1.086 213 F CA 1.042 59.021 58.000 -0.035 0.000 1.330 213 F CB -0.275 38.659 39.000 -0.111 0.000 1.047 213 F HN -0.055 nan 8.300 nan 0.000 0.495 214 R N 0.050 120.641 120.500 0.151 0.000 2.119 214 R HA 0.050 4.389 4.340 -0.001 0.000 0.222 214 R C 0.442 176.765 176.300 0.037 0.000 1.088 214 R CA 0.394 56.533 56.100 0.064 0.000 0.984 214 R CB -0.189 30.124 30.300 0.021 0.000 0.884 214 R HN 0.056 nan 8.270 nan 0.000 0.447 215 R N 0.479 121.002 120.500 0.039 0.000 3.502 215 R HA -0.218 4.121 4.340 -0.001 0.000 0.266 215 R C -0.633 175.684 176.300 0.027 0.000 1.077 215 R CA 0.983 57.102 56.100 0.032 0.000 0.718 215 R CB -1.537 28.771 30.300 0.014 0.000 1.120 215 R HN 0.189 nan 8.270 nan 0.000 0.457 216 K N -0.229 120.182 120.400 0.020 0.000 2.569 216 K HA 0.335 4.654 4.320 -0.001 0.000 0.259 216 K C -2.920 173.654 176.600 -0.043 0.000 0.932 216 K CA -1.972 54.309 56.287 -0.010 0.000 0.833 216 K CB 1.922 34.401 32.500 -0.034 0.000 1.340 216 K HN -0.313 nan 8.250 nan 0.000 0.429 217 P HA -0.063 nan 4.420 nan 0.000 0.265 217 P C 0.142 177.280 177.300 -0.270 0.000 1.187 217 P CA -0.407 62.608 63.100 -0.141 0.000 0.766 217 P CB 0.496 32.045 31.700 -0.251 0.000 0.820 218 L N 3.259 124.281 121.223 -0.336 0.000 2.072 218 L HA 0.144 4.483 4.340 -0.001 0.000 0.205 218 L C 0.263 176.765 176.870 -0.614 0.000 1.079 218 L CA 1.800 56.302 54.840 -0.563 0.000 0.752 218 L CB -0.541 40.980 42.059 -0.896 0.000 0.906 218 L HN 0.191 nan 8.230 nan 0.000 0.436 219 F N 0.475 120.279 119.950 -0.243 0.000 2.430 219 F HA 0.479 5.005 4.527 -0.001 0.000 0.362 219 F C 0.276 175.849 175.800 -0.377 0.000 1.103 219 F CA -0.710 57.166 58.000 -0.207 0.000 1.045 219 F CB 0.690 39.657 39.000 -0.055 0.000 1.276 219 F HN -0.252 nan 8.300 nan 0.000 0.444 220 R N 2.012 122.319 120.500 -0.322 0.000 2.937 220 R HA 0.434 4.773 4.340 -0.001 0.000 0.264 220 R C 0.527 176.726 176.300 -0.168 0.000 1.334 220 R CA -0.491 55.149 56.100 -0.767 0.000 1.516 220 R CB 0.794 30.584 30.300 -0.849 0.000 1.187 220 R HN 0.782 nan 8.270 nan 0.000 0.609 221 G N -0.453 108.418 108.800 0.118 0.000 2.528 221 G HA2 0.180 4.139 3.960 -0.001 0.000 0.289 221 G HA3 0.180 4.139 3.960 -0.001 0.000 0.289 221 G C 0.652 175.746 174.900 0.324 0.000 1.192 221 G CA -0.503 44.720 45.100 0.204 0.000 0.921 221 G HN 0.433 nan 8.290 nan 0.000 0.512 222 S N -2.083 113.745 115.700 0.214 0.000 2.603 222 S HA 0.368 4.838 4.470 -0.001 0.000 0.232 222 S C 0.780 175.455 174.600 0.126 0.000 1.016 222 S CA 0.498 58.813 58.200 0.192 0.000 0.976 222 S CB 0.022 63.315 63.200 0.155 0.000 0.921 222 S HN 1.260 nan 8.310 nan 0.000 0.516 223 S N 0.105 115.876 115.700 0.118 0.000 2.671 223 S HA 0.525 4.994 4.470 -0.001 0.000 0.277 223 S C -0.431 174.222 174.600 0.089 0.000 1.165 223 S CA -0.480 57.771 58.200 0.086 0.000 0.822 223 S CB 0.824 64.069 63.200 0.075 0.000 1.150 223 S HN -0.136 nan 8.310 nan 0.000 0.479 224 D N 0.905 121.345 120.400 0.067 0.000 2.133 224 D HA -0.108 4.531 4.640 -0.001 0.000 0.192 224 D C 1.887 178.247 176.300 0.100 0.000 1.001 224 D CA 1.612 55.648 54.000 0.061 0.000 0.844 224 D CB -0.432 40.394 40.800 0.043 0.000 0.944 224 D HN 0.349 nan 8.370 nan 0.000 0.447 225 V N 0.344 120.339 119.914 0.134 0.000 2.591 225 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 225 V C 1.920 178.155 176.094 0.236 0.000 1.053 225 V CA 1.491 63.922 62.300 0.218 0.000 1.068 225 V CB -0.291 31.631 31.823 0.164 0.000 0.689 225 V HN 0.100 nan 8.190 nan 0.000 0.462 226 D N -0.269 120.228 120.400 0.162 0.000 2.149 226 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 226 D C 2.132 178.517 176.300 0.141 0.000 0.972 226 D CA 1.204 55.298 54.000 0.155 0.000 0.835 226 D CB 0.026 40.902 40.800 0.126 0.000 0.966 226 D HN 0.369 nan 8.370 nan 0.000 0.476 227 Q N -0.330 119.543 119.800 0.122 0.000 2.050 227 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 227 Q C 1.966 177.970 176.000 0.007 0.000 0.980 227 Q CA 1.073 56.929 55.803 0.087 0.000 0.840 227 Q CB -0.486 28.309 28.738 0.094 0.000 0.898 227 Q HN 0.242 nan 8.270 nan 0.000 0.424 228 L N -0.159 121.064 121.223 -0.001 0.000 2.042 228 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 228 L C 2.205 179.023 176.870 -0.087 0.000 1.076 228 L CA 2.224 56.996 54.840 -0.113 0.000 0.749 228 L CB -1.774 40.175 42.059 -0.183 0.000 0.893 228 L HN 0.491 nan 8.230 nan 0.000 0.432 229 G N -0.938 107.947 108.800 0.142 0.000 2.394 229 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 229 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 229 G C 1.665 176.683 174.900 0.196 0.000 1.165 229 G CA 0.150 45.438 45.100 0.313 0.000 0.784 229 G HN 0.261 nan 8.290 nan 0.000 0.535 230 K N 0.557 121.020 120.400 0.105 0.000 2.063 230 K HA -0.026 4.293 4.320 -0.001 0.000 0.208 230 K C 2.403 178.992 176.600 -0.018 0.000 1.048 230 K CA 0.766 57.100 56.287 0.079 0.000 0.928 230 K CB -0.548 32.019 32.500 0.111 0.000 0.713 230 K HN 0.404 nan 8.250 nan 0.000 0.442 231 I N 1.393 121.799 120.570 -0.272 0.000 2.091 231 I HA -0.309 3.861 4.170 -0.001 0.000 0.239 231 I C 2.398 178.422 176.117 -0.155 0.000 1.061 231 I CA 1.407 62.370 61.300 -0.562 0.000 1.317 231 I CB -0.448 37.250 38.000 -0.505 0.000 1.031 231 I HN 0.035 nan 8.210 nan 0.000 0.401 232 L N 0.128 121.337 121.223 -0.024 0.000 2.275 232 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 232 L C 1.952 178.963 176.870 0.235 0.000 1.119 232 L CA 0.805 55.702 54.840 0.095 0.000 0.790 232 L CB -0.754 41.307 42.059 0.003 0.000 0.919 232 L HN 0.279 nan 8.230 nan 0.000 0.443 233 D N -0.208 120.301 120.400 0.181 0.000 2.182 233 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 233 D C 2.193 178.519 176.300 0.044 0.000 0.986 233 D CA 1.065 55.080 54.000 0.024 0.000 0.847 233 D CB 0.125 40.908 40.800 -0.028 0.000 0.942 233 D HN 0.135 nan 8.370 nan 0.000 0.467 234 V N 0.871 120.799 119.914 0.022 0.000 2.436 234 V HA -0.043 4.076 4.120 -0.001 0.000 0.240 234 V C 2.247 178.366 176.094 0.042 0.000 1.040 234 V CA 0.931 63.197 62.300 -0.057 0.000 1.052 234 V CB -0.174 31.553 31.823 -0.159 0.000 0.707 234 V HN 0.219 nan 8.190 nan 0.000 0.469 235 I N -1.330 119.293 120.570 0.088 0.000 3.728 235 I HA 0.597 4.766 4.170 -0.001 0.000 0.307 235 I C 0.923 177.091 176.117 0.085 0.000 1.276 235 I CA 0.658 62.022 61.300 0.107 0.000 1.285 235 I CB -0.302 37.804 38.000 0.176 0.000 1.038 235 I HN 0.332 nan 8.210 nan 0.000 0.445 236 G N 2.002 110.850 108.800 0.079 0.000 2.690 236 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 236 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 236 G C -1.104 173.798 174.900 0.003 0.000 1.277 236 G CA -0.505 44.633 45.100 0.063 0.000 0.799 236 G HN 0.287 nan 8.290 nan 0.000 0.613 237 L N 2.955 124.170 121.223 -0.014 0.000 2.410 237 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 237 L C -1.119 175.673 176.870 -0.129 0.000 1.144 237 L CA -1.074 53.699 54.840 -0.112 0.000 0.863 237 L CB 0.256 42.248 42.059 -0.112 0.000 1.140 237 L HN 0.546 nan 8.230 nan 0.000 0.463 238 P HA 0.174 nan 4.420 nan 0.000 0.269 238 P C -0.127 177.128 177.300 -0.074 0.000 1.215 238 P CA -0.330 62.662 63.100 -0.181 0.000 0.780 238 P CB 0.329 31.774 31.700 -0.425 0.000 0.898 239 G N 0.677 109.467 108.800 -0.016 0.000 2.559 239 G HA2 0.241 4.200 3.960 -0.001 0.000 0.235 239 G HA3 0.241 4.200 3.960 -0.001 0.000 0.235 239 G C 1.365 176.285 174.900 0.033 0.000 1.266 239 G CA 0.276 45.378 45.100 0.004 0.000 0.847 239 G HN 0.596 nan 8.290 nan 0.000 0.583 240 E N 0.372 120.580 120.200 0.012 0.000 2.114 240 E HA -0.215 4.134 4.350 -0.001 0.000 0.199 240 E C 2.384 179.045 176.600 0.102 0.000 1.008 240 E CA 2.623 59.046 56.400 0.038 0.000 0.810 240 E CB -1.282 28.419 29.700 0.002 0.000 0.739 240 E HN 1.014 nan 8.360 nan 0.000 0.456 241 E N 0.642 120.890 120.200 0.081 0.000 2.472 241 E HA -0.095 4.254 4.350 -0.001 0.000 0.200 241 E C 1.587 178.260 176.600 0.121 0.000 1.046 241 E CA 1.102 57.556 56.400 0.090 0.000 0.871 241 E CB -0.351 29.387 29.700 0.063 0.000 0.806 241 E HN 0.597 nan 8.360 nan 0.000 0.533 242 D N -1.716 118.777 120.400 0.155 0.000 2.379 242 D HA 0.037 4.676 4.640 -0.001 0.000 0.208 242 D C -0.135 176.342 176.300 0.295 0.000 1.065 242 D CA -0.364 53.756 54.000 0.200 0.000 0.848 242 D CB -0.027 40.892 40.800 0.197 0.000 0.949 242 D HN 0.584 nan 8.370 nan 0.000 0.509 243 W N 3.820 125.169 121.300 0.082 0.000 2.338 243 W HA 0.233 4.893 4.660 -0.002 0.000 0.307 243 W C -2.322 174.257 176.519 0.100 0.000 1.167 243 W CA -1.843 55.572 57.345 0.118 0.000 1.208 243 W CB 1.052 30.524 29.460 0.020 0.000 1.228 243 W HN -0.126 nan 8.180 nan 0.000 0.499 244 P HA 0.105 nan 4.420 nan 0.000 0.269 244 P C -0.534 176.807 177.300 0.068 0.000 1.209 244 P CA 0.116 63.185 63.100 -0.051 0.000 0.776 244 P CB 0.785 32.380 31.700 -0.174 0.000 0.876 245 R N 1.312 121.851 120.500 0.065 0.000 2.582 245 R HA 0.180 4.519 4.340 -0.001 0.000 0.271 245 R C 0.568 176.904 176.300 0.060 0.000 1.078 245 R CA 0.317 56.466 56.100 0.082 0.000 1.127 245 R CB -0.545 29.789 30.300 0.056 0.000 1.038 245 R HN 0.514 nan 8.270 nan 0.000 0.500 246 D N -0.868 119.576 120.400 0.073 0.000 2.981 246 D HA -0.145 4.495 4.640 -0.001 0.000 0.223 246 D C -0.371 175.962 176.300 0.054 0.000 1.151 246 D CA 1.255 55.287 54.000 0.053 0.000 0.827 246 D CB -1.435 39.383 40.800 0.030 0.000 1.101 246 D HN 0.274 nan 8.370 nan 0.000 0.426 247 V N -4.044 115.921 119.914 0.086 0.000 2.975 247 V HA 0.841 4.960 4.120 -0.001 0.000 0.318 247 V C 1.446 177.611 176.094 0.119 0.000 1.077 247 V CA 0.036 62.383 62.300 0.078 0.000 1.000 247 V CB 1.896 33.748 31.823 0.048 0.000 1.066 247 V HN -0.046 nan 8.190 nan 0.000 0.452 248 A N 1.740 124.621 122.820 0.101 0.000 1.930 248 A HA 0.340 4.660 4.320 -0.001 0.000 0.215 248 A C 1.057 178.723 177.584 0.138 0.000 1.176 248 A CA 0.596 52.690 52.037 0.096 0.000 0.632 248 A CB -0.552 18.488 19.000 0.065 0.000 0.819 248 A HN 0.765 nan 8.150 nan 0.000 0.445 249 L N 2.184 123.534 121.223 0.212 0.000 2.281 249 L HA 0.287 4.627 4.340 -0.001 0.000 0.285 249 L C -2.215 174.924 176.870 0.447 0.000 1.074 249 L CA -1.953 53.067 54.840 0.300 0.000 0.817 249 L CB 1.221 43.524 42.059 0.408 0.000 1.168 249 L HN 0.177 nan 8.230 nan 0.000 0.434 250 P HA 0.208 nan 4.420 nan 0.000 0.282 250 P C 0.408 177.503 177.300 -0.342 0.000 1.249 250 P CA -0.468 62.640 63.100 0.014 0.000 0.806 250 P CB 1.152 32.817 31.700 -0.059 0.000 0.984 251 R N 2.875 122.692 120.500 -1.138 0.000 2.103 251 R HA -0.220 4.119 4.340 -0.001 0.000 0.242 251 R C 2.111 178.036 176.300 -0.624 0.000 1.142 251 R CA 2.050 57.208 56.100 -1.571 0.000 0.960 251 R CB -2.129 27.297 30.300 -1.456 0.000 0.858 251 R HN 0.612 nan 8.270 nan 0.000 0.439 252 Q N 0.099 119.653 119.800 -0.410 0.000 2.197 252 Q HA -0.175 4.164 4.340 -0.001 0.000 0.211 252 Q C 2.332 178.189 176.000 -0.238 0.000 0.993 252 Q CA 1.844 57.494 55.803 -0.255 0.000 0.883 252 Q CB -0.862 27.763 28.738 -0.187 0.000 0.916 252 Q HN 0.713 nan 8.270 nan 0.000 0.418 253 A N -0.084 122.564 122.820 -0.287 0.000 2.172 253 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 253 A C 0.518 177.709 177.584 -0.655 0.000 1.154 253 A CA 0.465 52.235 52.037 -0.445 0.000 0.701 253 A CB -0.247 18.437 19.000 -0.527 0.000 0.789 253 A HN 0.177 nan 8.150 nan 0.000 0.465 254 F N -0.102 119.700 119.950 -0.246 0.000 2.497 254 F HA 0.369 4.895 4.527 -0.001 0.000 0.331 254 F C 1.170 176.774 175.800 -0.327 0.000 1.060 254 F CA -1.191 56.611 58.000 -0.331 0.000 0.989 254 F CB 0.533 39.225 39.000 -0.513 0.000 1.245 254 F HN 0.285 nan 8.300 nan 0.000 0.486 255 H N -0.905 118.245 119.070 0.133 0.000 3.073 255 H HA 0.007 4.562 4.556 -0.001 0.000 0.340 255 H C -0.379 174.967 175.328 0.030 0.000 1.054 255 H CA -0.161 55.920 56.048 0.057 0.000 1.372 255 H CB -0.034 29.769 29.762 0.068 0.000 1.314 255 H HN 0.337 nan 8.280 nan 0.000 0.603 256 S N 1.908 117.658 115.700 0.083 0.000 2.481 256 S HA 0.225 4.694 4.470 -0.001 0.000 0.276 256 S C 0.508 175.190 174.600 0.136 0.000 1.247 256 S CA -0.458 57.774 58.200 0.055 0.000 1.053 256 S CB 0.128 63.336 63.200 0.012 0.000 0.925 256 S HN 0.603 nan 8.310 nan 0.000 0.491 257 K N 2.350 122.848 120.400 0.163 0.000 2.501 257 K HA 0.503 4.822 4.320 -0.001 0.000 0.252 257 K C -0.558 176.100 176.600 0.097 0.000 0.934 257 K CA -0.388 55.994 56.287 0.158 0.000 0.797 257 K CB 1.366 34.016 32.500 0.249 0.000 1.270 257 K HN 0.387 nan 8.250 nan 0.000 0.431 258 S N 1.580 117.321 115.700 0.068 0.000 2.614 258 S HA 0.558 5.027 4.470 -0.001 0.000 0.265 258 S C -0.290 174.350 174.600 0.067 0.000 1.303 258 S CA -0.277 57.956 58.200 0.055 0.000 1.000 258 S CB 0.890 64.116 63.200 0.043 0.000 0.935 258 S HN 0.787 nan 8.310 nan 0.000 0.551 259 A N 1.590 124.447 122.820 0.062 0.000 2.498 259 A HA 0.300 4.619 4.320 -0.001 0.000 0.239 259 A C 0.104 177.740 177.584 0.086 0.000 1.068 259 A CA -0.050 52.031 52.037 0.074 0.000 0.766 259 A CB -0.033 19.007 19.000 0.066 0.000 1.003 259 A HN 0.650 nan 8.150 nan 0.000 0.497 260 Q N 0.992 120.865 119.800 0.122 0.000 2.230 260 Q HA 0.491 4.830 4.340 -0.001 0.000 0.248 260 Q C -2.378 173.712 176.000 0.150 0.000 0.915 260 Q CA -1.661 54.242 55.803 0.167 0.000 0.900 260 Q CB 0.366 29.312 28.738 0.345 0.000 1.229 260 Q HN 0.508 nan 8.270 nan 0.000 0.439 261 P HA -0.012 nan 4.420 nan 0.000 0.263 261 P C 0.144 177.515 177.300 0.120 0.000 1.195 261 P CA -0.080 63.062 63.100 0.069 0.000 0.762 261 P CB 0.469 32.181 31.700 0.020 0.000 0.799 262 I N 2.915 123.539 120.570 0.090 0.000 2.493 262 I HA -0.169 4.000 4.170 -0.001 0.000 0.254 262 I C 1.656 177.819 176.117 0.076 0.000 1.160 262 I CA 1.409 62.783 61.300 0.123 0.000 1.445 262 I CB -0.466 37.534 38.000 -0.001 0.000 1.086 262 I HN 0.366 nan 8.210 nan 0.000 0.433 263 E N 0.333 120.518 120.200 -0.025 0.000 2.401 263 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 263 E C 1.959 178.480 176.600 -0.132 0.000 1.023 263 E CA 0.414 56.760 56.400 -0.090 0.000 0.859 263 E CB -0.144 29.497 29.700 -0.099 0.000 0.780 263 E HN 0.527 nan 8.360 nan 0.000 0.523 264 K N -0.036 120.253 120.400 -0.185 0.000 2.209 264 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 264 K C 1.119 177.332 176.600 -0.645 0.000 1.048 264 K CA 1.092 57.103 56.287 -0.459 0.000 0.940 264 K CB 0.083 32.197 32.500 -0.644 0.000 0.729 264 K HN 0.043 nan 8.250 nan 0.000 0.451 265 F N -0.580 119.304 119.950 -0.110 0.000 2.680 265 F HA 0.158 4.685 4.527 -0.001 0.000 0.290 265 F C 0.131 175.839 175.800 -0.153 0.000 1.114 265 F CA -0.495 57.428 58.000 -0.130 0.000 1.333 265 F CB 1.030 39.939 39.000 -0.152 0.000 1.091 265 F HN -0.315 nan 8.300 nan 0.000 0.606 266 V N 1.505 121.405 119.914 -0.024 0.000 2.325 266 V HA 0.317 4.436 4.120 -0.001 0.000 0.280 266 V C 0.002 175.977 176.094 -0.198 0.000 1.016 266 V CA -0.884 61.331 62.300 -0.141 0.000 0.818 266 V CB 0.727 32.385 31.823 -0.275 0.000 1.019 266 V HN 0.231 nan 8.190 nan 0.000 0.434 267 T N -0.067 114.404 114.554 -0.138 0.000 2.922 267 T HA 0.522 4.872 4.350 -0.001 0.000 0.285 267 T C 0.320 174.942 174.700 -0.130 0.000 1.005 267 T CA -0.096 61.930 62.100 -0.122 0.000 1.061 267 T CB 1.491 70.320 68.868 -0.065 0.000 1.007 267 T HN 0.702 nan 8.240 nan 0.000 0.502 268 D N -0.893 119.437 120.400 -0.117 0.000 2.553 268 D HA -0.163 4.476 4.640 -0.001 0.000 0.178 268 D C 0.141 176.351 176.300 -0.149 0.000 0.951 268 D CA 0.719 54.697 54.000 -0.037 0.000 1.015 268 D CB -1.136 39.743 40.800 0.132 0.000 1.069 268 D HN 0.775 nan 8.370 nan 0.000 0.463 269 I N 2.214 122.463 120.570 -0.535 0.000 2.575 269 I HA 0.093 4.262 4.170 -0.001 0.000 0.285 269 I C 0.644 176.602 176.117 -0.265 0.000 1.085 269 I CA -0.217 60.640 61.300 -0.738 0.000 1.403 269 I CB 0.642 37.911 38.000 -1.218 0.000 1.409 269 I HN -0.026 nan 8.210 nan 0.000 0.557 270 D N 5.606 125.957 120.400 -0.082 0.000 2.451 270 D HA 0.100 4.739 4.640 -0.001 0.000 0.259 270 D C 0.551 176.847 176.300 -0.008 0.000 1.201 270 D CA -0.240 53.760 54.000 0.001 0.000 1.028 270 D CB 0.504 41.357 40.800 0.089 0.000 1.095 270 D HN 0.418 nan 8.370 nan 0.000 0.539 271 E N -0.514 119.697 120.200 0.019 0.000 2.152 271 E HA -0.033 4.316 4.350 -0.001 0.000 0.192 271 E C 2.075 178.715 176.600 0.068 0.000 0.983 271 E CA 0.495 56.906 56.400 0.018 0.000 0.818 271 E CB -0.195 29.515 29.700 0.018 0.000 0.758 271 E HN 0.505 nan 8.360 nan 0.000 0.467 272 L N 0.113 121.416 121.223 0.134 0.000 2.027 272 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 272 L C 2.577 179.589 176.870 0.236 0.000 1.074 272 L CA 1.333 56.323 54.840 0.250 0.000 0.745 272 L CB -1.029 41.204 42.059 0.290 0.000 0.898 272 L HN 0.161 nan 8.230 nan 0.000 0.433 273 G N 0.430 109.350 108.800 0.199 0.000 2.476 273 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 273 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 273 G C 1.662 176.445 174.900 -0.195 0.000 1.164 273 G CA 0.777 45.791 45.100 -0.142 0.000 0.768 273 G HN 0.306 nan 8.290 nan 0.000 0.560 274 K N 0.153 120.450 120.400 -0.172 0.000 2.044 274 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 274 K C 2.191 178.741 176.600 -0.083 0.000 1.049 274 K CA 1.637 57.826 56.287 -0.162 0.000 0.927 274 K CB -0.294 32.137 32.500 -0.115 0.000 0.713 274 K HN 0.356 nan 8.250 nan 0.000 0.443 275 D N 0.666 121.062 120.400 -0.007 0.000 2.104 275 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 275 D C 1.843 178.129 176.300 -0.023 0.000 0.994 275 D CA 0.861 54.896 54.000 0.057 0.000 0.830 275 D CB -0.008 40.917 40.800 0.207 0.000 0.959 275 D HN 0.023 nan 8.370 nan 0.000 0.452 276 L N 0.112 121.186 121.223 -0.248 0.000 2.046 276 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 276 L C 2.123 178.924 176.870 -0.116 0.000 1.077 276 L CA 1.415 55.995 54.840 -0.433 0.000 0.747 276 L CB -1.051 40.572 42.059 -0.728 0.000 0.896 276 L HN 0.262 nan 8.230 nan 0.000 0.432 277 L N -0.583 120.629 121.223 -0.018 0.000 1.990 277 L HA -0.254 4.085 4.340 -0.001 0.000 0.213 277 L C 2.366 179.204 176.870 -0.053 0.000 1.072 277 L CA 2.111 56.951 54.840 0.000 0.000 0.755 277 L CB -0.703 41.243 42.059 -0.188 0.000 0.889 277 L HN 0.328 nan 8.230 nan 0.000 0.432 278 L N -0.975 120.217 121.223 -0.052 0.000 2.131 278 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 278 L C 2.565 179.444 176.870 0.014 0.000 1.092 278 L CA 1.407 56.236 54.840 -0.018 0.000 0.759 278 L CB -0.570 41.490 42.059 0.002 0.000 0.903 278 L HN 0.275 nan 8.230 nan 0.000 0.435 279 K N -0.757 119.653 120.400 0.017 0.000 2.148 279 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 279 K C 2.173 178.798 176.600 0.041 0.000 1.050 279 K CA 1.363 57.677 56.287 0.044 0.000 0.942 279 K CB -0.220 32.312 32.500 0.053 0.000 0.724 279 K HN 0.351 nan 8.250 nan 0.000 0.446 280 C N 0.544 119.846 119.300 0.004 0.000 2.457 280 C HA 0.019 4.478 4.460 -0.001 0.000 0.278 280 C C 1.543 176.502 174.990 -0.052 0.000 1.309 280 C CA 0.185 59.202 59.018 -0.002 0.000 1.735 280 C CB -0.432 27.286 27.740 -0.037 0.000 1.992 280 C HN 0.355 nan 8.230 nan 0.000 0.493 281 L N 1.563 122.694 121.223 -0.153 0.000 2.955 281 L HA 0.127 4.466 4.340 -0.001 0.000 0.238 281 L C 0.061 177.008 176.870 0.128 0.000 1.359 281 L CA 0.267 54.907 54.840 -0.332 0.000 1.214 281 L CB -0.959 40.862 42.059 -0.397 0.000 1.600 281 L HN 0.270 nan 8.230 nan 0.000 0.442 282 T N -0.533 114.183 114.554 0.269 0.000 2.767 282 T HA 0.093 4.442 4.350 -0.001 0.000 0.288 282 T C 0.756 175.702 174.700 0.409 0.000 0.963 282 T CA -0.363 61.919 62.100 0.304 0.000 1.019 282 T CB 1.317 70.299 68.868 0.190 0.000 0.923 282 T HN 0.174 nan 8.240 nan 0.000 0.468 283 F N 3.571 123.653 119.950 0.220 0.000 2.069 283 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 283 F C 1.384 177.167 175.800 -0.028 0.000 1.113 283 F CA 1.188 59.219 58.000 0.052 0.000 1.214 283 F CB 0.084 39.086 39.000 0.004 0.000 0.978 283 F HN 0.457 nan 8.300 nan 0.000 0.474 284 N N 1.434 120.240 118.700 0.177 0.000 2.442 284 N HA 0.065 4.804 4.740 -0.001 0.000 0.265 284 N C -1.904 173.596 175.510 -0.016 0.000 1.138 284 N CA -2.100 50.974 53.050 0.041 0.000 0.956 284 N CB 1.037 39.607 38.487 0.138 0.000 1.067 284 N HN 0.006 nan 8.380 nan 0.000 0.474 285 P HA -0.082 nan 4.420 nan 0.000 0.218 285 P C 0.669 177.960 177.300 -0.014 0.000 1.149 285 P CA 0.965 64.029 63.100 -0.060 0.000 0.817 285 P CB 0.108 31.744 31.700 -0.105 0.000 0.785 286 A N 0.232 123.045 122.820 -0.012 0.000 2.066 286 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 286 A C 2.070 179.671 177.584 0.029 0.000 1.157 286 A CA 1.261 53.300 52.037 0.003 0.000 0.670 286 A CB -0.783 18.219 19.000 0.002 0.000 0.804 286 A HN 0.181 nan 8.150 nan 0.000 0.453 287 K N -0.926 119.502 120.400 0.047 0.000 2.367 287 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 287 K C 0.928 177.574 176.600 0.077 0.000 1.027 287 K CA -0.290 56.036 56.287 0.065 0.000 1.075 287 K CB 0.281 32.830 32.500 0.081 0.000 0.845 287 K HN 0.359 nan 8.250 nan 0.000 0.529 288 R N 1.740 122.288 120.500 0.079 0.000 2.594 288 R HA 0.103 4.443 4.340 -0.001 0.000 0.272 288 R C -0.159 176.192 176.300 0.086 0.000 1.074 288 R CA -0.315 55.844 56.100 0.098 0.000 1.105 288 R CB 0.363 30.731 30.300 0.114 0.000 1.008 288 R HN -0.078 nan 8.270 nan 0.000 0.472 289 I N 1.140 121.763 120.570 0.089 0.000 3.060 289 I HA 0.101 4.270 4.170 -0.001 0.000 0.285 289 I C 0.643 176.815 176.117 0.092 0.000 1.190 289 I CA -0.241 61.112 61.300 0.088 0.000 1.363 289 I CB 0.684 38.737 38.000 0.089 0.000 1.396 289 I HN 0.576 nan 8.210 nan 0.000 0.607 290 S N 2.496 118.255 115.700 0.099 0.000 2.652 290 S HA 0.651 5.121 4.470 -0.001 0.000 0.270 290 S C 1.011 175.683 174.600 0.119 0.000 1.243 290 S CA -0.298 57.973 58.200 0.119 0.000 0.999 290 S CB 1.457 64.735 63.200 0.129 0.000 0.973 290 S HN 0.869 nan 8.310 nan 0.000 0.544 291 A N 0.604 123.506 122.820 0.137 0.000 1.898 291 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 291 A C 1.919 179.550 177.584 0.078 0.000 1.181 291 A CA 1.450 53.526 52.037 0.064 0.000 0.620 291 A CB -1.366 17.635 19.000 0.002 0.000 0.819 291 A HN 0.997 nan 8.150 nan 0.000 0.442 292 Y N 1.316 121.614 120.300 -0.003 0.000 2.242 292 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 292 Y C 2.643 178.563 175.900 0.032 0.000 1.137 292 Y CA 1.495 59.590 58.100 -0.008 0.000 1.181 292 Y CB -0.359 38.098 38.460 -0.005 0.000 0.989 292 Y HN 0.301 nan 8.280 nan 0.000 0.527 293 S N 0.118 115.834 115.700 0.027 0.000 2.402 293 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 293 S C 2.254 176.882 174.600 0.046 0.000 1.021 293 S CA 0.805 58.998 58.200 -0.012 0.000 0.974 293 S CB -0.632 62.613 63.200 0.074 0.000 0.800 293 S HN 0.599 nan 8.310 nan 0.000 0.484 294 A N 1.501 124.368 122.820 0.079 0.000 1.972 294 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 294 A C 2.023 179.754 177.584 0.244 0.000 1.169 294 A CA 1.002 53.134 52.037 0.157 0.000 0.635 294 A CB -0.644 18.419 19.000 0.104 0.000 0.810 294 A HN 0.462 nan 8.150 nan 0.000 0.446 295 L N -0.625 120.620 121.223 0.037 0.000 2.201 295 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 295 L C 2.412 179.372 176.870 0.150 0.000 1.105 295 L CA 1.154 55.977 54.840 -0.029 0.000 0.775 295 L CB -0.197 41.740 42.059 -0.202 0.000 0.913 295 L HN 0.272 nan 8.230 nan 0.000 0.440 296 S N -2.255 113.482 115.700 0.062 0.000 2.561 296 S HA -0.051 4.418 4.470 -0.001 0.000 0.225 296 S C 0.830 175.541 174.600 0.184 0.000 0.977 296 S CA -0.098 58.150 58.200 0.078 0.000 0.926 296 S CB -0.456 62.709 63.200 -0.058 0.000 0.769 296 S HN 0.354 nan 8.310 nan 0.000 0.533 297 H N 1.695 120.895 119.070 0.217 0.000 2.771 297 H HA 0.073 4.628 4.556 -0.001 0.000 0.364 297 H C -1.988 173.439 175.328 0.166 0.000 1.133 297 H CA -1.114 55.038 56.048 0.173 0.000 1.423 297 H CB 1.051 30.921 29.762 0.180 0.000 1.425 297 H HN -0.052 nan 8.280 nan 0.000 0.606 298 P HA -0.148 nan 4.420 nan 0.000 0.220 298 P C 1.166 178.529 177.300 0.105 0.000 1.148 298 P CA 0.958 64.045 63.100 -0.022 0.000 0.803 298 P CB -0.257 31.364 31.700 -0.132 0.000 0.782 299 Y N -0.286 120.112 120.300 0.162 0.000 2.181 299 Y HA -0.238 4.311 4.550 -0.002 0.000 0.284 299 Y C 1.500 177.247 175.900 -0.255 0.000 1.179 299 Y CA 1.668 59.719 58.100 -0.081 0.000 1.179 299 Y CB -0.888 37.400 38.460 -0.287 0.000 0.973 299 Y HN -0.125 nan 8.280 nan 0.000 0.519 300 F N -0.129 119.870 119.950 0.081 0.000 2.797 300 F HA 0.056 4.583 4.527 -0.001 0.000 0.302 300 F C 2.146 177.867 175.800 -0.132 0.000 1.130 300 F CA 0.232 58.188 58.000 -0.073 0.000 1.387 300 F CB -0.666 38.390 39.000 0.093 0.000 1.107 300 F HN 0.062 nan 8.300 nan 0.000 0.577 301 Q N 0.352 120.168 119.800 0.026 0.000 2.082 301 Q HA -0.222 4.117 4.340 -0.001 0.000 0.211 301 Q C 0.578 176.547 176.000 -0.052 0.000 1.002 301 Q CA 1.790 57.587 55.803 -0.009 0.000 0.868 301 Q CB -0.126 28.600 28.738 -0.020 0.000 0.931 301 Q HN 0.289 nan 8.270 nan 0.000 0.414 302 D N 0.536 120.886 120.400 -0.084 0.000 2.881 302 D HA 0.053 4.692 4.640 -0.001 0.000 0.240 302 D C -0.647 175.594 176.300 -0.098 0.000 1.249 302 D CA -0.072 53.880 54.000 -0.080 0.000 0.839 302 D CB -0.034 40.722 40.800 -0.073 0.000 1.042 302 D HN 0.087 nan 8.370 nan 0.000 0.475 303 L N 1.706 122.854 121.223 -0.126 0.000 2.600 303 L HA 0.008 4.347 4.340 -0.001 0.000 0.278 303 L C 0.589 177.379 176.870 -0.134 0.000 1.139 303 L CA 0.184 54.923 54.840 -0.169 0.000 0.933 303 L CB -0.103 41.760 42.059 -0.328 0.000 1.266 303 L HN -0.041 nan 8.230 nan 0.000 0.471 304 E N 4.638 124.782 120.200 -0.093 0.000 1.856 304 E HA 0.084 4.433 4.350 -0.001 0.000 0.263 304 E C -0.244 176.321 176.600 -0.058 0.000 1.137 304 E CA -0.337 56.024 56.400 -0.065 0.000 1.007 304 E CB 0.067 29.740 29.700 -0.046 0.000 1.117 304 E HN 0.320 nan 8.360 nan 0.000 0.438 305 R N 2.807 123.268 120.500 -0.066 0.000 2.593 305 R HA 0.152 4.491 4.340 -0.001 0.000 0.282 305 R C -1.042 175.237 176.300 -0.035 0.000 1.300 305 R CA -0.031 56.035 56.100 -0.056 0.000 1.221 305 R CB -0.815 29.441 30.300 -0.072 0.000 1.157 305 R HN 0.668 nan 8.270 nan 0.000 0.555 306 C N 2.260 121.545 119.300 -0.025 0.000 2.446 306 C HA -0.151 4.308 4.460 -0.001 0.000 0.272 306 C C 0.944 175.925 174.990 -0.015 0.000 0.882 306 C CA 0.393 59.401 59.018 -0.016 0.000 2.846 306 C CB -1.156 26.576 27.740 -0.013 0.000 1.653 306 C HN 0.742 nan 8.230 nan 0.000 0.373 307 K N 2.039 122.431 120.400 -0.013 0.000 2.851 307 K HA 0.712 5.032 4.320 -0.001 0.000 0.321 307 K C 0.760 177.355 176.600 -0.007 0.000 0.977 307 K CA 1.022 57.302 56.287 -0.011 0.000 1.366 307 K CB 0.208 32.701 32.500 -0.011 0.000 1.524 307 K HN 0.823 nan 8.250 nan 0.000 0.683 308 E N 0.624 120.820 120.200 -0.006 0.000 2.207 308 E HA 0.527 4.876 4.350 -0.001 0.000 0.270 308 E C -0.677 175.922 176.600 -0.002 0.000 0.927 308 E CA -0.538 55.859 56.400 -0.004 0.000 0.799 308 E CB 0.446 30.143 29.700 -0.004 0.000 1.172 308 E HN 0.585 nan 8.360 nan 0.000 0.404 309 N N 0.000 118.700 118.700 -0.001 0.000 1.763 309 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 309 N CA 0.000 53.050 53.050 0.001 0.000 0.885 309 N CB 0.000 38.487 38.487 0.001 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667