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 1cvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTPVEEKENG RMIVIVAKKY EGDIKDFVDW KNQRGLRTEV KVAEDIASPV DATA SEQUENCE TANAIQQFVK QEYEKEGNDL TYVLLVGDHK DIPAKITPGI KSDQVYGQIV DATA SEQUENCE GNDHYNEVFI GRFSCESKED LKTQIDRTIH YERNITTEDK WLGQALCIAS DATA SEQUENCE AEGGPSADNG ESDIQHENVI ANLLTQYGYT KIIKCYDPGV TPKNIIDAFN DATA SEQUENCE GGISLVNYTG HGSETAWGTS HFGTTHVKQL TNSNQLPFIF DVACVNGDFL DATA SEQUENCE FSMPCFAEAL MRAQKDGKPT GTVAIIASTI DQYWAPPMRG QDEMNEILCE DATA SEQUENCE KHPNNIKRTF GGVTMNGMFA MVEKYKKDGE NMLDTWTVFG DPSLLVRTLV DATA SEQUENCE PTEMQVTAPA NISASAQTFE VACDYNGAIA TLSDDGDMVG TAIVKDGKAI DATA SEQUENCE IKLNESIADE TNLTLTVVGY NKVTVIKDVK VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.851 175.900 -0.082 0.000 1.272 1 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 1 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 2 T N 4.429 118.996 114.554 0.023 0.000 2.728 2 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 2 T C -2.618 172.237 174.700 0.259 0.000 0.940 2 T CA -1.114 60.992 62.100 0.010 0.000 1.013 2 T CB 0.753 69.583 68.868 -0.064 0.000 0.912 2 T HN 0.366 nan 8.240 nan 0.000 0.484 3 P HA 0.208 nan 4.420 nan 0.000 0.272 3 P C -0.656 176.792 177.300 0.246 0.000 1.223 3 P CA -0.612 62.680 63.100 0.319 0.000 0.784 3 P CB 0.559 32.351 31.700 0.153 0.000 0.923 4 V N 2.723 122.762 119.914 0.208 0.000 2.383 4 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 4 V C -0.114 176.071 176.094 0.152 0.000 1.036 4 V CA -0.508 61.875 62.300 0.139 0.000 0.889 4 V CB 0.476 32.327 31.823 0.047 0.000 0.985 4 V HN 0.370 nan 8.190 nan 0.000 0.459 5 E N 4.598 124.863 120.200 0.108 0.000 2.343 5 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 5 E C -0.319 176.396 176.600 0.191 0.000 1.047 5 E CA -0.167 56.311 56.400 0.130 0.000 0.874 5 E CB 1.055 30.799 29.700 0.074 0.000 1.033 5 E HN 0.720 nan 8.360 nan 0.000 0.409 6 E N 1.969 122.287 120.200 0.198 0.000 1.932 6 E HA 0.084 4.434 4.350 -0.000 0.000 0.259 6 E C -0.638 176.050 176.600 0.146 0.000 1.099 6 E CA -0.208 56.326 56.400 0.224 0.000 0.970 6 E CB 0.211 30.026 29.700 0.192 0.000 1.143 6 E HN 0.052 nan 8.360 nan 0.000 0.441 7 K N 2.712 123.173 120.400 0.101 0.000 2.473 7 K HA -0.133 4.187 4.320 -0.000 0.000 0.277 7 K C 1.328 177.981 176.600 0.089 0.000 1.052 7 K CA 0.261 56.590 56.287 0.071 0.000 1.114 7 K CB 0.382 32.905 32.500 0.039 0.000 0.869 7 K HN 0.556 nan 8.250 nan 0.000 0.481 8 E N 2.151 122.391 120.200 0.066 0.000 2.130 8 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 8 E C 0.262 176.896 176.600 0.057 0.000 0.998 8 E CA 1.590 58.027 56.400 0.060 0.000 0.806 8 E CB -0.113 29.610 29.700 0.038 0.000 0.738 8 E HN 0.483 nan 8.360 nan 0.000 0.459 9 N N 0.779 119.507 118.700 0.046 0.000 2.279 9 N HA 0.174 4.914 4.740 -0.000 0.000 0.226 9 N C -0.101 175.440 175.510 0.051 0.000 1.126 9 N CA 0.443 53.515 53.050 0.037 0.000 0.846 9 N CB 1.190 39.687 38.487 0.017 0.000 1.050 9 N HN 0.279 nan 8.380 nan 0.000 0.502 10 G N 0.678 109.530 108.800 0.085 0.000 2.636 10 G HA2 0.268 4.228 3.960 -0.000 0.000 0.246 10 G HA3 0.268 4.228 3.960 -0.000 0.000 0.246 10 G C 0.211 175.198 174.900 0.144 0.000 1.216 10 G CA -0.444 44.718 45.100 0.104 0.000 0.854 10 G HN 0.338 nan 8.290 nan 0.000 0.572 11 R N -0.246 120.340 120.500 0.143 0.000 2.930 11 R HA 0.804 5.144 4.340 -0.000 0.000 0.257 11 R C -0.809 175.634 176.300 0.238 0.000 1.107 11 R CA -1.129 55.061 56.100 0.151 0.000 0.999 11 R CB 1.654 32.004 30.300 0.083 0.000 1.209 11 R HN 0.519 nan 8.270 nan 0.000 0.486 12 M N 1.521 121.241 119.600 0.200 0.000 2.518 12 M HA 0.522 5.002 4.480 -0.000 0.000 0.300 12 M C -1.804 174.597 176.300 0.169 0.000 1.175 12 M CA -0.838 54.603 55.300 0.234 0.000 0.890 12 M CB 2.258 34.981 32.600 0.206 0.000 1.710 12 M HN 0.661 nan 8.290 nan 0.000 0.453 13 I N 3.966 124.644 120.570 0.181 0.000 2.436 13 I HA 0.416 4.585 4.170 -0.000 0.000 0.289 13 I C -1.036 175.181 176.117 0.166 0.000 1.010 13 I CA -1.016 60.390 61.300 0.177 0.000 1.098 13 I CB 2.146 40.275 38.000 0.214 0.000 1.266 13 I HN 0.376 nan 8.210 nan 0.000 0.434 14 V N 7.420 127.423 119.914 0.149 0.000 2.350 14 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 14 V C 0.190 176.331 176.094 0.078 0.000 1.028 14 V CA -0.373 61.991 62.300 0.107 0.000 0.860 14 V CB 1.316 33.221 31.823 0.136 0.000 0.990 14 V HN 0.460 nan 8.190 nan 0.000 0.453 15 I N 5.847 126.445 120.570 0.046 0.000 2.297 15 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 15 I C -0.255 175.863 176.117 0.003 0.000 1.033 15 I CA -0.279 61.021 61.300 0.000 0.000 1.253 15 I CB 1.524 39.511 38.000 -0.021 0.000 1.396 15 I HN 0.378 nan 8.210 nan 0.000 0.476 16 V N 6.695 126.617 119.914 0.014 0.000 2.555 16 V HA 0.720 4.840 4.120 -0.000 0.000 0.302 16 V C 0.346 176.477 176.094 0.062 0.000 1.038 16 V CA -0.474 61.863 62.300 0.062 0.000 0.887 16 V CB 1.815 33.693 31.823 0.091 0.000 0.991 16 V HN 0.800 nan 8.190 nan 0.000 0.434 17 A N 4.913 127.807 122.820 0.123 0.000 2.462 17 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 17 A C 1.261 178.858 177.584 0.022 0.000 1.076 17 A CA 0.575 52.654 52.037 0.071 0.000 0.773 17 A CB 0.092 19.162 19.000 0.117 0.000 1.010 17 A HN 1.091 nan 8.150 nan 0.000 0.493 18 K N 1.557 121.935 120.400 -0.036 0.000 2.089 18 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 18 K C 1.795 178.334 176.600 -0.102 0.000 1.048 18 K CA 2.247 58.501 56.287 -0.054 0.000 0.926 18 K CB -0.190 32.275 32.500 -0.059 0.000 0.714 18 K HN 0.821 nan 8.250 nan 0.000 0.448 19 K N -1.075 119.192 120.400 -0.223 0.000 2.519 19 K HA -0.158 4.162 4.320 -0.000 0.000 0.196 19 K C 0.501 176.834 176.600 -0.444 0.000 1.041 19 K CA 1.244 57.314 56.287 -0.362 0.000 0.954 19 K CB -0.018 32.180 32.500 -0.502 0.000 0.774 19 K HN 0.232 nan 8.250 nan 0.000 0.480 20 Y N 1.084 121.391 120.300 0.011 0.000 2.481 20 Y HA 0.183 4.733 4.550 -0.000 0.000 0.247 20 Y C 1.883 177.798 175.900 0.024 0.000 1.151 20 Y CA -0.959 57.152 58.100 0.018 0.000 1.238 20 Y CB 0.316 38.789 38.460 0.023 0.000 1.179 20 Y HN 0.214 nan 8.280 nan 0.000 0.524 21 E N 0.738 121.002 120.200 0.107 0.000 2.086 21 E HA -0.194 4.155 4.350 -0.000 0.000 0.200 21 E C 2.195 178.847 176.600 0.087 0.000 1.012 21 E CA 1.643 58.093 56.400 0.083 0.000 0.812 21 E CB -0.412 29.310 29.700 0.037 0.000 0.743 21 E HN 0.491 nan 8.360 nan 0.000 0.453 22 G N -0.462 108.382 108.800 0.074 0.000 2.920 22 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.208 22 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.208 22 G C 0.622 175.576 174.900 0.090 0.000 1.159 22 G CA 0.427 45.569 45.100 0.071 0.000 0.784 22 G HN 0.256 nan 8.290 nan 0.000 0.535 23 D N 0.193 120.665 120.400 0.120 0.000 2.398 23 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 23 D C 2.222 178.596 176.300 0.124 0.000 1.094 23 D CA -0.061 54.011 54.000 0.120 0.000 0.839 23 D CB 0.541 41.429 40.800 0.147 0.000 0.963 23 D HN 0.621 nan 8.370 nan 0.000 0.506 24 I N -2.175 118.480 120.570 0.142 0.000 3.883 24 I HA 0.154 4.324 4.170 -0.000 0.000 0.326 24 I C 2.014 178.265 176.117 0.223 0.000 1.283 24 I CA -0.158 61.249 61.300 0.179 0.000 1.161 24 I CB 0.163 38.265 38.000 0.170 0.000 1.012 24 I HN -0.279 nan 8.210 nan 0.000 0.421 25 K N 2.051 122.551 120.400 0.166 0.000 2.034 25 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 25 K C 1.513 178.218 176.600 0.176 0.000 1.051 25 K CA 2.595 58.973 56.287 0.151 0.000 0.931 25 K CB -0.151 32.414 32.500 0.108 0.000 0.715 25 K HN 0.382 nan 8.250 nan 0.000 0.446 26 D N -0.162 120.346 120.400 0.180 0.000 2.149 26 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 26 D C 1.686 178.148 176.300 0.269 0.000 0.990 26 D CA 1.005 55.120 54.000 0.192 0.000 0.839 26 D CB -0.277 40.620 40.800 0.162 0.000 0.948 26 D HN 0.242 nan 8.370 nan 0.000 0.460 27 F N 1.502 121.553 119.950 0.169 0.000 2.084 27 F HA -0.188 4.338 4.527 -0.000 0.000 0.296 27 F C 2.263 178.183 175.800 0.200 0.000 1.111 27 F CA 0.967 59.100 58.000 0.221 0.000 1.224 27 F CB -0.344 38.790 39.000 0.223 0.000 0.991 27 F HN -0.234 nan 8.300 nan 0.000 0.471 28 V N 0.685 120.744 119.914 0.243 0.000 2.332 28 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 28 V C 2.087 178.179 176.094 -0.003 0.000 1.055 28 V CA 2.211 64.564 62.300 0.088 0.000 1.038 28 V CB -0.773 31.143 31.823 0.155 0.000 0.651 28 V HN 0.320 nan 8.190 nan 0.000 0.450 29 D N -1.008 119.429 120.400 0.062 0.000 2.097 29 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 29 D C 1.836 178.150 176.300 0.023 0.000 0.989 29 D CA 1.404 55.433 54.000 0.048 0.000 0.827 29 D CB -0.359 40.498 40.800 0.094 0.000 0.966 29 D HN 0.673 nan 8.370 nan 0.000 0.456 30 W N 1.930 123.176 121.300 -0.089 0.000 2.358 30 W HA -0.178 4.482 4.660 -0.000 0.000 0.303 30 W C 1.514 177.934 176.519 -0.164 0.000 1.208 30 W CA 0.782 58.060 57.345 -0.111 0.000 1.274 30 W CB 0.087 29.483 29.460 -0.106 0.000 1.138 30 W HN -0.133 nan 8.180 nan 0.000 0.515 31 K N 0.637 120.703 120.400 -0.557 0.000 2.026 31 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 31 K C 1.562 177.880 176.600 -0.469 0.000 1.048 31 K CA 1.386 57.301 56.287 -0.621 0.000 0.929 31 K CB -1.070 31.141 32.500 -0.482 0.000 0.713 31 K HN 0.267 nan 8.250 nan 0.000 0.439 32 N N 1.278 119.797 118.700 -0.301 0.000 2.188 32 N HA -0.175 4.564 4.740 -0.000 0.000 0.184 32 N C 1.880 177.238 175.510 -0.253 0.000 1.018 32 N CA 0.854 53.778 53.050 -0.209 0.000 0.858 32 N CB -0.072 38.347 38.487 -0.113 0.000 0.989 32 N HN 0.398 nan 8.380 nan 0.000 0.426 33 Q N 1.371 120.983 119.800 -0.313 0.000 2.135 33 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 33 Q C 1.443 177.179 176.000 -0.441 0.000 0.981 33 Q CA 1.343 56.964 55.803 -0.303 0.000 0.856 33 Q CB 0.059 28.676 28.738 -0.201 0.000 0.902 33 Q HN 0.399 nan 8.270 nan 0.000 0.425 34 R N -1.579 118.474 120.500 -0.746 0.000 2.356 34 R HA 0.255 4.594 4.340 -0.000 0.000 0.234 34 R C 0.806 176.907 176.300 -0.331 0.000 0.929 34 R CA 0.646 56.375 56.100 -0.617 0.000 1.084 34 R CB 0.230 29.988 30.300 -0.903 0.000 1.105 34 R HN 0.240 nan 8.270 nan 0.000 0.515 35 G N 0.673 109.313 108.800 -0.267 0.000 2.144 35 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 35 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 35 G C -0.533 174.294 174.900 -0.122 0.000 0.988 35 G CA -0.013 44.997 45.100 -0.151 0.000 0.659 35 G HN 0.282 nan 8.290 nan 0.000 0.522 36 L N 1.893 123.014 121.223 -0.170 0.000 2.301 36 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 36 L C 0.809 177.628 176.870 -0.085 0.000 1.022 36 L CA -1.182 53.593 54.840 -0.109 0.000 0.854 36 L CB 0.451 42.412 42.059 -0.163 0.000 1.226 36 L HN 0.210 nan 8.230 nan 0.000 0.429 37 R N 3.377 123.859 120.500 -0.030 0.000 2.488 37 R HA 0.208 4.548 4.340 -0.000 0.000 0.317 37 R C -0.487 175.819 176.300 0.010 0.000 0.941 37 R CA 0.495 56.587 56.100 -0.012 0.000 1.076 37 R CB -0.102 30.204 30.300 0.010 0.000 0.917 37 R HN 0.598 nan 8.270 nan 0.000 0.407 38 T N 3.321 117.875 114.554 -0.000 0.000 2.881 38 T HA 0.290 4.640 4.350 -0.000 0.000 0.290 38 T C -0.565 174.168 174.700 0.054 0.000 1.000 38 T CA -0.883 61.237 62.100 0.032 0.000 0.978 38 T CB 1.963 70.829 68.868 -0.002 0.000 0.997 38 T HN 0.468 nan 8.240 nan 0.000 0.443 39 E N 1.152 121.403 120.200 0.085 0.000 2.299 39 E HA 0.723 5.073 4.350 -0.000 0.000 0.265 39 E C -1.086 175.583 176.600 0.114 0.000 0.911 39 E CA -1.076 55.379 56.400 0.091 0.000 0.789 39 E CB 2.335 32.092 29.700 0.095 0.000 1.246 39 E HN 0.223 nan 8.360 nan 0.000 0.427 40 V N 1.667 121.642 119.914 0.101 0.000 2.555 40 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 40 V C -0.610 175.527 176.094 0.072 0.000 1.038 40 V CA -0.753 61.604 62.300 0.095 0.000 0.887 40 V CB 1.739 33.614 31.823 0.087 0.000 0.991 40 V HN 0.502 nan 8.190 nan 0.000 0.434 41 K N 3.133 123.556 120.400 0.039 0.000 2.507 41 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 41 K C -1.263 175.277 176.600 -0.100 0.000 0.943 41 K CA -0.440 55.813 56.287 -0.057 0.000 0.808 41 K CB 1.883 34.277 32.500 -0.177 0.000 1.142 41 K HN 0.394 nan 8.250 nan 0.000 0.426 42 V N 5.356 125.213 119.914 -0.095 0.000 2.470 42 V HA 0.174 4.293 4.120 -0.000 0.000 0.276 42 V C 1.506 177.516 176.094 -0.141 0.000 1.040 42 V CA 0.440 62.692 62.300 -0.080 0.000 1.008 42 V CB 0.626 32.418 31.823 -0.052 0.000 0.990 42 V HN 1.005 nan 8.190 nan 0.000 0.477 43 A N 4.204 126.953 122.820 -0.119 0.000 1.892 43 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 43 A C 1.939 179.447 177.584 -0.126 0.000 1.188 43 A CA 1.950 53.901 52.037 -0.143 0.000 0.631 43 A CB -0.421 18.529 19.000 -0.082 0.000 0.822 43 A HN 0.861 nan 8.150 nan 0.000 0.447 44 E N 0.174 120.322 120.200 -0.087 0.000 2.333 44 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 44 E C 1.053 177.607 176.600 -0.076 0.000 1.007 44 E CA 1.010 57.368 56.400 -0.070 0.000 0.845 44 E CB -0.133 29.535 29.700 -0.053 0.000 0.766 44 E HN 0.554 nan 8.360 nan 0.000 0.507 45 D N -0.520 119.821 120.400 -0.099 0.000 2.323 45 D HA 0.013 4.653 4.640 -0.000 0.000 0.209 45 D C 1.568 177.799 176.300 -0.116 0.000 0.973 45 D CA 0.474 54.418 54.000 -0.093 0.000 0.874 45 D CB 0.171 40.916 40.800 -0.092 0.000 0.930 45 D HN 0.259 nan 8.370 nan 0.000 0.521 46 I N 0.177 120.644 120.570 -0.172 0.000 2.400 46 I HA 0.061 4.231 4.170 -0.000 0.000 0.248 46 I C 0.834 176.904 176.117 -0.077 0.000 1.109 46 I CA 0.361 61.555 61.300 -0.177 0.000 1.425 46 I CB 0.168 37.994 38.000 -0.290 0.000 1.094 46 I HN -0.121 nan 8.210 nan 0.000 0.425 47 A N -0.469 122.309 122.820 -0.070 0.000 2.590 47 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 47 A C -0.941 176.621 177.584 -0.036 0.000 1.050 47 A CA -0.370 51.645 52.037 -0.036 0.000 0.697 47 A CB 1.356 20.346 19.000 -0.018 0.000 1.277 47 A HN -0.095 nan 8.150 nan 0.000 0.411 48 S N 2.484 118.170 115.700 -0.024 0.000 2.672 48 S HA 0.771 5.241 4.470 -0.000 0.000 0.291 48 S C -2.380 172.212 174.600 -0.013 0.000 1.145 48 S CA -0.851 57.335 58.200 -0.023 0.000 1.013 48 S CB 0.769 63.954 63.200 -0.026 0.000 1.017 48 S HN 0.864 nan 8.310 nan 0.000 0.487 49 P HA 0.247 nan 4.420 nan 0.000 0.272 49 P C -0.666 176.624 177.300 -0.016 0.000 1.230 49 P CA -0.462 62.630 63.100 -0.015 0.000 0.788 49 P CB 0.405 32.099 31.700 -0.009 0.000 0.949 50 V N 2.049 121.948 119.914 -0.024 0.000 2.572 50 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 50 V C 1.117 177.205 176.094 -0.010 0.000 1.039 50 V CA 0.198 62.481 62.300 -0.027 0.000 1.055 50 V CB 0.432 32.232 31.823 -0.039 0.000 0.969 50 V HN 0.966 nan 8.190 nan 0.000 0.482 51 T N 1.610 116.168 114.554 0.006 0.000 2.916 51 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 51 T C 0.953 175.697 174.700 0.073 0.000 1.064 51 T CA -0.108 62.015 62.100 0.038 0.000 1.011 51 T CB 2.064 70.958 68.868 0.044 0.000 1.152 51 T HN 0.641 nan 8.240 nan 0.000 0.510 52 A N 1.389 124.290 122.820 0.136 0.000 1.933 52 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 52 A C 2.090 179.816 177.584 0.236 0.000 1.175 52 A CA 1.806 53.999 52.037 0.259 0.000 0.628 52 A CB -1.390 17.779 19.000 0.281 0.000 0.814 52 A HN 0.949 nan 8.150 nan 0.000 0.444 53 N N -0.046 118.744 118.700 0.150 0.000 2.166 53 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 53 N C 1.960 177.531 175.510 0.101 0.000 1.019 53 N CA 0.948 54.072 53.050 0.124 0.000 0.856 53 N CB -0.224 38.315 38.487 0.086 0.000 0.993 53 N HN 0.517 nan 8.380 nan 0.000 0.426 54 A N 1.478 124.342 122.820 0.072 0.000 1.898 54 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 54 A C 2.034 179.653 177.584 0.057 0.000 1.181 54 A CA 0.906 52.976 52.037 0.056 0.000 0.620 54 A CB -0.378 18.636 19.000 0.023 0.000 0.819 54 A HN 0.111 nan 8.150 nan 0.000 0.442 55 I N -0.015 120.547 120.570 -0.013 0.000 2.127 55 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 55 I C 2.642 178.714 176.117 -0.075 0.000 1.075 55 I CA 1.941 63.160 61.300 -0.134 0.000 1.334 55 I CB -1.591 36.106 38.000 -0.504 0.000 1.040 55 I HN 0.540 nan 8.210 nan 0.000 0.405 56 Q N 0.468 120.277 119.800 0.015 0.000 2.077 56 Q HA -0.298 4.042 4.340 -0.000 0.000 0.206 56 Q C 2.344 178.410 176.000 0.111 0.000 0.989 56 Q CA 2.304 58.217 55.803 0.184 0.000 0.853 56 Q CB -0.104 28.807 28.738 0.289 0.000 0.907 56 Q HN 0.542 nan 8.270 nan 0.000 0.418 57 Q N -0.723 119.141 119.800 0.106 0.000 2.084 57 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 57 Q C 1.899 177.953 176.000 0.091 0.000 0.978 57 Q CA 1.583 57.439 55.803 0.089 0.000 0.844 57 Q CB -0.267 28.524 28.738 0.090 0.000 0.898 57 Q HN 0.456 nan 8.270 nan 0.000 0.426 58 F N 0.358 120.303 119.950 -0.008 0.000 2.095 58 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 58 F C 1.834 177.636 175.800 0.004 0.000 1.104 58 F CA 1.457 59.451 58.000 -0.009 0.000 1.232 58 F CB -0.419 38.560 39.000 -0.034 0.000 0.987 58 F HN -0.069 nan 8.300 nan 0.000 0.475 59 V N 0.898 120.737 119.914 -0.125 0.000 2.295 59 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 59 V C 2.500 178.519 176.094 -0.125 0.000 1.049 59 V CA 2.271 64.464 62.300 -0.178 0.000 1.024 59 V CB -0.897 30.918 31.823 -0.013 0.000 0.648 59 V HN 0.350 nan 8.190 nan 0.000 0.447 60 K N 0.099 120.469 120.400 -0.049 0.000 2.009 60 K HA -0.306 4.014 4.320 -0.000 0.000 0.210 60 K C 2.340 178.937 176.600 -0.005 0.000 1.049 60 K CA 2.235 58.523 56.287 0.000 0.000 0.929 60 K CB -0.259 32.249 32.500 0.013 0.000 0.714 60 K HN 0.529 nan 8.250 nan 0.000 0.440 61 Q N 0.178 119.934 119.800 -0.074 0.000 2.077 61 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 61 Q C 1.819 177.732 176.000 -0.146 0.000 0.989 61 Q CA 1.835 57.583 55.803 -0.092 0.000 0.853 61 Q CB 0.047 28.730 28.738 -0.091 0.000 0.907 61 Q HN 0.327 nan 8.270 nan 0.000 0.418 62 E N -0.440 119.584 120.200 -0.293 0.000 2.150 62 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 62 E C 1.689 178.220 176.600 -0.116 0.000 0.985 62 E CA 0.871 57.109 56.400 -0.270 0.000 0.814 62 E CB -0.323 29.097 29.700 -0.467 0.000 0.752 62 E HN 0.511 nan 8.360 nan 0.000 0.466 63 Y N 2.129 122.327 120.300 -0.170 0.000 2.242 63 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 63 Y C 1.837 177.685 175.900 -0.087 0.000 1.137 63 Y CA 1.573 59.605 58.100 -0.113 0.000 1.181 63 Y CB 0.125 38.525 38.460 -0.099 0.000 0.989 63 Y HN 0.023 nan 8.280 nan 0.000 0.527 64 E N 0.525 120.690 120.200 -0.058 0.000 2.274 64 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 64 E C 0.439 176.951 176.600 -0.146 0.000 0.996 64 E CA 0.308 56.645 56.400 -0.107 0.000 0.840 64 E CB -0.084 29.609 29.700 -0.011 0.000 0.772 64 E HN 0.390 nan 8.360 nan 0.000 0.491 65 K N 1.943 122.261 120.400 -0.137 0.000 2.559 65 K HA -0.075 4.245 4.320 -0.000 0.000 0.279 65 K C 0.172 176.693 176.600 -0.131 0.000 0.967 65 K CA 0.140 56.360 56.287 -0.112 0.000 1.000 65 K CB 0.258 32.700 32.500 -0.096 0.000 0.890 65 K HN 0.073 nan 8.250 nan 0.000 0.501 66 E N 0.525 120.669 120.200 -0.092 0.000 2.905 66 E HA -0.207 4.142 4.350 -0.000 0.000 0.240 66 E C 0.810 177.350 176.600 -0.100 0.000 0.990 66 E CA 1.049 57.398 56.400 -0.085 0.000 0.954 66 E CB -0.228 29.438 29.700 -0.056 0.000 0.908 66 E HN 0.760 nan 8.360 nan 0.000 0.532 67 G N 4.499 113.227 108.800 -0.119 0.000 2.339 67 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.209 67 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.209 67 G C 0.368 175.156 174.900 -0.187 0.000 1.015 67 G CA -0.018 45.010 45.100 -0.121 0.000 0.635 67 G HN 0.727 nan 8.290 nan 0.000 0.499 68 N N 1.257 119.781 118.700 -0.293 0.000 2.727 68 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 68 N C 0.545 175.854 175.510 -0.333 0.000 1.048 68 N CA 1.414 54.138 53.050 -0.544 0.000 0.714 68 N CB -0.823 37.248 38.487 -0.693 0.000 0.959 68 N HN 0.864 nan 8.380 nan 0.000 0.544 69 D N -1.010 119.279 120.400 -0.184 0.000 2.340 69 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 69 D C 0.552 176.833 176.300 -0.031 0.000 1.039 69 D CA -0.266 53.685 54.000 -0.081 0.000 0.866 69 D CB 0.010 40.783 40.800 -0.045 0.000 0.913 69 D HN 0.428 nan 8.370 nan 0.000 0.523 70 L N 1.107 122.310 121.223 -0.033 0.000 2.534 70 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 70 L C 0.629 177.531 176.870 0.053 0.000 1.178 70 L CA 0.865 55.733 54.840 0.048 0.000 0.907 70 L CB 0.714 42.826 42.059 0.088 0.000 1.164 70 L HN -0.079 nan 8.230 nan 0.000 0.482 71 T N 3.628 118.180 114.554 -0.005 0.000 2.989 71 T HA 0.268 4.617 4.350 -0.000 0.000 0.250 71 T C -0.742 173.731 174.700 -0.380 0.000 0.981 71 T CA 0.329 62.282 62.100 -0.245 0.000 0.980 71 T CB 0.107 68.766 68.868 -0.348 0.000 1.133 71 T HN 0.379 nan 8.240 nan 0.000 0.489 72 Y N 0.405 120.804 120.300 0.166 0.000 2.512 72 Y HA 0.714 5.264 4.550 -0.000 0.000 0.348 72 Y C -0.698 175.281 175.900 0.130 0.000 0.990 72 Y CA -1.390 56.823 58.100 0.189 0.000 1.033 72 Y CB 1.770 40.344 38.460 0.191 0.000 1.259 72 Y HN -0.262 nan 8.280 nan 0.000 0.461 73 V N 3.771 123.850 119.914 0.275 0.000 2.569 73 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 73 V C -1.366 174.804 176.094 0.127 0.000 1.044 73 V CA -0.630 61.778 62.300 0.180 0.000 0.874 73 V CB 2.016 33.923 31.823 0.142 0.000 1.002 73 V HN 0.565 nan 8.190 nan 0.000 0.424 74 L N 6.497 127.759 121.223 0.066 0.000 2.313 74 L HA 0.657 4.997 4.340 -0.000 0.000 0.283 74 L C -0.773 176.052 176.870 -0.074 0.000 1.013 74 L CA -0.012 54.787 54.840 -0.068 0.000 0.816 74 L CB 1.356 43.298 42.059 -0.194 0.000 1.236 74 L HN 0.548 nan 8.230 nan 0.000 0.419 75 L N 6.012 127.185 121.223 -0.085 0.000 2.275 75 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 75 L C -0.677 176.157 176.870 -0.059 0.000 1.046 75 L CA -0.863 53.952 54.840 -0.041 0.000 0.805 75 L CB 1.636 43.698 42.059 0.005 0.000 1.193 75 L HN 0.321 nan 8.230 nan 0.000 0.426 76 V N 2.795 122.703 119.914 -0.011 0.000 2.304 76 V HA 0.862 4.982 4.120 -0.000 0.000 0.278 76 V C 0.376 176.519 176.094 0.081 0.000 1.018 76 V CA -0.306 62.006 62.300 0.020 0.000 0.814 76 V CB 0.767 32.602 31.823 0.019 0.000 1.021 76 V HN 1.016 nan 8.190 nan 0.000 0.440 77 G N 3.072 111.915 108.800 0.071 0.000 2.350 77 G HA2 0.229 4.189 3.960 -0.000 0.000 0.305 77 G HA3 0.229 4.189 3.960 -0.000 0.000 0.305 77 G C -1.626 173.367 174.900 0.156 0.000 1.479 77 G CA -0.684 44.510 45.100 0.156 0.000 0.949 77 G HN 0.464 nan 8.290 nan 0.000 0.651 78 D N -1.349 119.176 120.400 0.208 0.000 2.478 78 D HA 0.294 4.934 4.640 -0.000 0.000 0.269 78 D C 1.554 178.061 176.300 0.345 0.000 1.232 78 D CA -0.397 53.775 54.000 0.287 0.000 1.059 78 D CB 1.193 42.151 40.800 0.265 0.000 1.104 78 D HN 0.502 nan 8.370 nan 0.000 0.566 79 H N 0.368 119.673 119.070 0.392 0.000 2.422 79 H HA -0.097 4.458 4.556 -0.000 0.000 0.298 79 H C 1.793 177.227 175.328 0.176 0.000 1.098 79 H CA 2.453 58.679 56.048 0.297 0.000 1.315 79 H CB 0.265 30.101 29.762 0.123 0.000 1.382 79 H HN 0.224 nan 8.280 nan 0.000 0.523 80 K N -0.341 120.093 120.400 0.056 0.000 2.211 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 80 K C 1.135 177.718 176.600 -0.028 0.000 1.050 80 K CA 1.506 57.778 56.287 -0.025 0.000 0.945 80 K CB 0.216 32.755 32.500 0.066 0.000 0.732 80 K HN 0.419 nan 8.250 nan 0.000 0.451 81 D N 0.088 120.513 120.400 0.042 0.000 2.149 81 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 81 D C 0.480 176.796 176.300 0.026 0.000 0.967 81 D CA 0.932 54.965 54.000 0.055 0.000 0.848 81 D CB 0.524 41.412 40.800 0.146 0.000 0.998 81 D HN 0.176 nan 8.370 nan 0.000 0.474 82 I N 2.798 123.397 120.570 0.048 0.000 2.503 82 I HA 0.188 4.357 4.170 -0.000 0.000 0.282 82 I C -2.484 173.678 176.117 0.076 0.000 1.059 82 I CA -1.976 59.352 61.300 0.046 0.000 1.081 82 I CB 2.894 40.934 38.000 0.068 0.000 1.210 82 I HN -0.247 nan 8.210 nan 0.000 0.450 83 P HA 0.180 nan 4.420 nan 0.000 0.272 83 P C -0.512 177.003 177.300 0.358 0.000 1.230 83 P CA -0.188 62.907 63.100 -0.007 0.000 0.788 83 P CB 1.399 33.055 31.700 -0.075 0.000 0.949 84 A N 1.733 124.855 122.820 0.503 0.000 2.264 84 A HA 0.449 4.769 4.320 -0.000 0.000 0.304 84 A C 0.167 177.898 177.584 0.245 0.000 1.100 84 A CA -0.481 51.799 52.037 0.405 0.000 0.839 84 A CB 0.180 19.364 19.000 0.306 0.000 1.121 84 A HN 0.430 nan 8.150 nan 0.000 0.496 85 K N 0.828 121.243 120.400 0.025 0.000 2.312 85 K HA 0.490 4.810 4.320 -0.000 0.000 0.287 85 K C -1.210 175.394 176.600 0.008 0.000 1.062 85 K CA 0.379 56.660 56.287 -0.008 0.000 0.934 85 K CB -0.173 32.207 32.500 -0.200 0.000 1.027 85 K HN 0.466 nan 8.250 nan 0.000 0.478 86 I N 4.740 125.335 120.570 0.041 0.000 2.389 86 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 86 I C -0.219 175.908 176.117 0.017 0.000 0.999 86 I CA -0.626 60.684 61.300 0.016 0.000 1.129 86 I CB 1.948 39.958 38.000 0.017 0.000 1.288 86 I HN 0.767 nan 8.210 nan 0.000 0.444 87 T N 2.674 117.231 114.554 0.005 0.000 2.887 87 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 87 T C -2.870 171.832 174.700 0.003 0.000 1.087 87 T CA -2.479 59.627 62.100 0.010 0.000 1.009 87 T CB 1.667 70.543 68.868 0.015 0.000 1.203 87 T HN 0.113 nan 8.240 nan 0.000 0.518 88 P HA 0.263 nan 4.420 nan 0.000 0.260 88 P C 1.136 178.435 177.300 -0.001 0.000 1.185 88 P CA 1.531 64.632 63.100 0.003 0.000 0.763 88 P CB -0.162 31.542 31.700 0.008 0.000 0.776 89 G N 2.956 111.750 108.800 -0.010 0.000 2.184 89 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 89 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 89 G C 0.113 174.998 174.900 -0.026 0.000 0.975 89 G CA -0.329 44.761 45.100 -0.018 0.000 0.642 89 G HN 0.487 nan 8.290 nan 0.000 0.536 90 I N 0.019 120.577 120.570 -0.020 0.000 2.533 90 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 90 I C -0.254 175.847 176.117 -0.026 0.000 1.056 90 I CA -0.877 60.411 61.300 -0.019 0.000 1.057 90 I CB 1.948 39.945 38.000 -0.005 0.000 1.240 90 I HN 0.017 nan 8.210 nan 0.000 0.423 91 K N 3.510 123.895 120.400 -0.026 0.000 2.502 91 K HA 0.595 4.915 4.320 -0.000 0.000 0.254 91 K C -0.801 175.808 176.600 0.016 0.000 0.947 91 K CA -0.419 55.843 56.287 -0.041 0.000 0.834 91 K CB 2.470 34.910 32.500 -0.100 0.000 1.112 91 K HN 0.564 nan 8.250 nan 0.000 0.427 92 S N 1.738 117.443 115.700 0.009 0.000 2.546 92 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 92 S C -0.742 173.811 174.600 -0.079 0.000 1.140 92 S CA -0.621 57.585 58.200 0.010 0.000 0.920 92 S CB 1.297 64.478 63.200 -0.032 0.000 1.083 92 S HN 0.557 nan 8.310 nan 0.000 0.476 93 D N 1.517 121.920 120.400 0.004 0.000 2.394 93 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 93 D C 1.690 177.961 176.300 -0.048 0.000 0.990 93 D CA 0.509 54.501 54.000 -0.013 0.000 0.902 93 D CB 0.129 40.997 40.800 0.113 0.000 1.038 93 D HN 0.523 nan 8.370 nan 0.000 0.499 94 Q N 0.809 120.616 119.800 0.012 0.000 2.197 94 Q HA -0.108 4.232 4.340 -0.000 0.000 0.207 94 Q C 2.194 178.199 176.000 0.007 0.000 0.984 94 Q CA 0.581 56.414 55.803 0.050 0.000 0.869 94 Q CB -0.597 28.197 28.738 0.092 0.000 0.906 94 Q HN 0.189 nan 8.270 nan 0.000 0.426 95 V N 0.427 120.287 119.914 -0.089 0.000 2.594 95 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 95 V C 1.540 177.599 176.094 -0.058 0.000 1.069 95 V CA 1.387 63.627 62.300 -0.100 0.000 1.082 95 V CB -0.557 31.176 31.823 -0.150 0.000 0.680 95 V HN 0.268 nan 8.190 nan 0.000 0.469 96 Y N 0.972 121.294 120.300 0.036 0.000 2.403 96 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 96 Y C 2.368 178.253 175.900 -0.025 0.000 1.143 96 Y CA 0.992 59.105 58.100 0.022 0.000 1.257 96 Y CB -0.970 37.523 38.460 0.054 0.000 0.984 96 Y HN 0.364 nan 8.280 nan 0.000 0.550 97 G N -0.956 107.900 108.800 0.093 0.000 3.189 97 G HA2 0.059 4.019 3.960 -0.000 0.000 0.225 97 G HA3 0.059 4.019 3.960 -0.000 0.000 0.225 97 G C 0.210 175.043 174.900 -0.112 0.000 1.159 97 G CA -0.251 44.831 45.100 -0.031 0.000 0.763 97 G HN 0.246 nan 8.290 nan 0.000 0.549 98 Q N 0.326 120.078 119.800 -0.081 0.000 2.456 98 Q HA 0.496 4.836 4.340 -0.000 0.000 0.234 98 Q C 0.496 176.410 176.000 -0.144 0.000 1.061 98 Q CA -0.248 55.483 55.803 -0.121 0.000 0.896 98 Q CB 1.256 29.919 28.738 -0.125 0.000 1.233 98 Q HN 0.359 nan 8.270 nan 0.000 0.506 99 I N 0.224 120.669 120.570 -0.208 0.000 3.971 99 I HA 0.141 4.311 4.170 -0.000 0.000 0.303 99 I C 0.129 176.164 176.117 -0.136 0.000 1.233 99 I CA 0.173 61.352 61.300 -0.202 0.000 1.346 99 I CB 0.980 38.747 38.000 -0.390 0.000 1.273 99 I HN 0.203 nan 8.210 nan 0.000 0.448 100 V N 0.774 120.604 119.914 -0.139 0.000 2.769 100 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 100 V C 0.754 176.821 176.094 -0.045 0.000 1.061 100 V CA -0.059 62.206 62.300 -0.057 0.000 0.931 100 V CB 1.348 33.169 31.823 -0.002 0.000 1.010 100 V HN 0.520 nan 8.190 nan 0.000 0.433 101 G N 3.189 111.975 108.800 -0.024 0.000 2.157 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.239 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.239 101 G C 0.234 175.119 174.900 -0.026 0.000 0.982 101 G CA 0.160 45.252 45.100 -0.014 0.000 0.650 101 G HN 1.091 nan 8.290 nan 0.000 0.527 102 N N 0.676 119.344 118.700 -0.053 0.000 2.705 102 N HA -0.101 4.639 4.740 -0.000 0.000 0.255 102 N C -0.053 175.401 175.510 -0.092 0.000 1.008 102 N CA 1.796 54.803 53.050 -0.072 0.000 0.742 102 N CB -0.548 37.917 38.487 -0.038 0.000 0.906 102 N HN 1.157 nan 8.380 nan 0.000 0.541 103 D N -2.668 117.640 120.400 -0.153 0.000 2.759 103 D HA 0.241 4.881 4.640 -0.000 0.000 0.321 103 D C -0.168 175.901 176.300 -0.384 0.000 1.267 103 D CA -0.697 53.194 54.000 -0.182 0.000 0.933 103 D CB 0.445 41.221 40.800 -0.040 0.000 1.431 103 D HN 0.079 nan 8.370 nan 0.000 0.504 104 H N -1.251 117.640 119.070 -0.299 0.000 2.505 104 H HA 0.133 4.689 4.556 -0.000 0.000 0.289 104 H C -0.411 174.724 175.328 -0.322 0.000 1.052 104 H CA -0.058 55.827 56.048 -0.272 0.000 1.156 104 H CB 0.095 29.703 29.762 -0.256 0.000 1.507 104 H HN 0.233 nan 8.280 nan 0.000 0.548 105 Y N 1.955 122.148 120.300 -0.179 0.000 2.504 105 Y HA 0.056 4.606 4.550 -0.000 0.000 0.351 105 Y C 0.601 176.451 175.900 -0.084 0.000 0.988 105 Y CA -0.900 56.966 58.100 -0.389 0.000 1.239 105 Y CB -0.141 37.896 38.460 -0.705 0.000 1.128 105 Y HN 0.055 nan 8.280 nan 0.000 0.525 106 N N 2.168 121.035 118.700 0.278 0.000 2.395 106 N HA -0.027 4.713 4.740 -0.000 0.000 0.246 106 N C 0.739 176.256 175.510 0.013 0.000 1.246 106 N CA 0.288 53.402 53.050 0.107 0.000 0.879 106 N CB 0.631 39.165 38.487 0.080 0.000 1.098 106 N HN 0.535 nan 8.380 nan 0.000 0.444 107 E N -0.264 119.822 120.200 -0.191 0.000 2.340 107 E HA 0.210 4.560 4.350 -0.000 0.000 0.198 107 E C -0.471 175.879 176.600 -0.417 0.000 0.961 107 E CA 0.334 56.557 56.400 -0.295 0.000 0.905 107 E CB 0.647 30.014 29.700 -0.555 0.000 0.884 107 E HN 0.258 nan 8.360 nan 0.000 0.491 108 V N 1.353 121.017 119.914 -0.417 0.000 2.656 108 V HA 0.339 4.458 4.120 -0.000 0.000 0.307 108 V C -0.852 175.024 176.094 -0.365 0.000 1.051 108 V CA -0.941 61.111 62.300 -0.414 0.000 0.893 108 V CB 1.397 33.101 31.823 -0.199 0.000 0.999 108 V HN -0.039 nan 8.190 nan 0.000 0.426 109 F N 4.665 124.574 119.950 -0.068 0.000 2.427 109 F HA 0.522 5.049 4.527 -0.000 0.000 0.352 109 F C 0.288 176.137 175.800 0.083 0.000 1.100 109 F CA -0.555 57.450 58.000 0.009 0.000 1.191 109 F CB 0.581 39.604 39.000 0.038 0.000 1.128 109 F HN 0.116 nan 8.300 nan 0.000 0.533 110 I N 2.024 122.747 120.570 0.255 0.000 2.530 110 I HA 0.704 4.874 4.170 -0.000 0.000 0.297 110 I C 0.291 176.494 176.117 0.144 0.000 1.011 110 I CA -0.572 60.840 61.300 0.185 0.000 1.107 110 I CB 1.332 39.431 38.000 0.165 0.000 1.285 110 I HN 0.642 nan 8.210 nan 0.000 0.436 111 G N 4.571 113.418 108.800 0.079 0.000 2.695 111 G HA2 0.729 4.689 3.960 -0.000 0.000 0.290 111 G HA3 0.729 4.689 3.960 -0.000 0.000 0.290 111 G C -1.560 173.277 174.900 -0.104 0.000 1.410 111 G CA -0.761 44.339 45.100 0.001 0.000 0.844 111 G HN 0.583 nan 8.290 nan 0.000 0.478 112 R N -0.169 120.230 120.500 -0.167 0.000 2.604 112 R HA 0.537 4.877 4.340 -0.000 0.000 0.281 112 R C -1.743 174.561 176.300 0.006 0.000 1.020 112 R CA -0.765 55.229 56.100 -0.176 0.000 0.899 112 R CB 1.466 31.578 30.300 -0.314 0.000 1.205 112 R HN 0.267 nan 8.270 nan 0.000 0.450 113 F N 2.296 122.167 119.950 -0.131 0.000 2.303 113 F HA 0.269 4.796 4.527 -0.000 0.000 0.368 113 F C 0.534 176.266 175.800 -0.113 0.000 1.105 113 F CA -0.594 57.327 58.000 -0.132 0.000 1.153 113 F CB 1.470 40.343 39.000 -0.211 0.000 1.362 113 F HN 0.344 nan 8.300 nan 0.000 0.511 114 S N 3.661 119.438 115.700 0.129 0.000 2.455 114 S HA 0.503 4.972 4.470 -0.000 0.000 0.278 114 S C -0.471 174.147 174.600 0.030 0.000 1.216 114 S CA -0.156 58.099 58.200 0.092 0.000 1.055 114 S CB -0.463 62.841 63.200 0.172 0.000 0.939 114 S HN 0.598 nan 8.310 nan 0.000 0.494 115 C N 4.161 123.457 119.300 -0.008 0.000 2.698 115 C HA 0.558 5.018 4.460 -0.000 0.000 0.309 115 C C 0.789 175.807 174.990 0.046 0.000 1.186 115 C CA -0.793 58.174 59.018 -0.084 0.000 1.474 115 C CB 1.613 29.133 27.740 -0.366 0.000 2.020 115 C HN 0.974 nan 8.230 nan 0.000 0.474 116 E N 0.504 120.746 120.200 0.070 0.000 2.601 116 E HA 0.152 4.502 4.350 -0.000 0.000 0.219 116 E C 0.299 176.997 176.600 0.163 0.000 0.964 116 E CA 0.223 56.707 56.400 0.140 0.000 1.050 116 E CB 0.793 30.549 29.700 0.092 0.000 1.068 116 E HN 0.800 nan 8.360 nan 0.000 0.496 117 S N -0.883 114.898 115.700 0.136 0.000 2.596 117 S HA 0.333 4.802 4.470 -0.000 0.000 0.270 117 S C 0.481 175.165 174.600 0.140 0.000 1.155 117 S CA -0.915 57.371 58.200 0.144 0.000 0.827 117 S CB 1.863 65.096 63.200 0.055 0.000 1.130 117 S HN -0.219 nan 8.310 nan 0.000 0.467 118 K N 1.429 121.933 120.400 0.172 0.000 2.097 118 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 118 K C 1.985 178.588 176.600 0.004 0.000 1.049 118 K CA 1.969 58.338 56.287 0.136 0.000 0.933 118 K CB -0.493 32.079 32.500 0.121 0.000 0.717 118 K HN 0.926 nan 8.250 nan 0.000 0.442 119 E N 0.837 121.030 120.200 -0.011 0.000 2.208 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 119 E C 0.960 177.501 176.600 -0.099 0.000 0.988 119 E CA 0.961 57.331 56.400 -0.050 0.000 0.828 119 E CB -0.092 29.584 29.700 -0.041 0.000 0.763 119 E HN 0.105 nan 8.360 nan 0.000 0.478 120 D N 1.022 121.358 120.400 -0.107 0.000 2.144 120 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 120 D C 1.949 178.104 176.300 -0.242 0.000 0.984 120 D CA 0.778 54.686 54.000 -0.154 0.000 0.834 120 D CB -0.112 40.611 40.800 -0.128 0.000 0.955 120 D HN 0.213 nan 8.370 nan 0.000 0.465 121 L N 1.201 122.260 121.223 -0.273 0.000 2.044 121 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 121 L C 2.075 178.776 176.870 -0.282 0.000 1.075 121 L CA 1.708 56.340 54.840 -0.346 0.000 0.747 121 L CB -0.512 41.305 42.059 -0.403 0.000 0.903 121 L HN -0.173 nan 8.230 nan 0.000 0.435 122 K N -1.417 118.881 120.400 -0.170 0.000 2.063 122 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 122 K C 2.110 178.620 176.600 -0.150 0.000 1.048 122 K CA 1.952 58.169 56.287 -0.116 0.000 0.928 122 K CB -0.357 32.106 32.500 -0.063 0.000 0.713 122 K HN 0.424 nan 8.250 nan 0.000 0.442 123 T N 0.152 114.598 114.554 -0.179 0.000 2.951 123 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 123 T C 1.677 176.224 174.700 -0.254 0.000 1.073 123 T CA 1.155 63.146 62.100 -0.181 0.000 1.134 123 T CB 0.008 68.779 68.868 -0.162 0.000 0.884 123 T HN 0.369 nan 8.240 nan 0.000 0.479 124 Q N -0.215 119.333 119.800 -0.420 0.000 2.187 124 Q HA 0.107 4.447 4.340 -0.000 0.000 0.199 124 Q C 2.247 177.866 176.000 -0.636 0.000 0.957 124 Q CA 0.978 56.367 55.803 -0.690 0.000 0.857 124 Q CB -0.021 27.970 28.738 -1.245 0.000 0.929 124 Q HN 0.538 nan 8.270 nan 0.000 0.453 125 I N 1.089 121.392 120.570 -0.445 0.000 2.163 125 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 125 I C 1.605 177.755 176.117 0.054 0.000 1.081 125 I CA 1.065 62.332 61.300 -0.055 0.000 1.353 125 I CB -0.250 37.777 38.000 0.044 0.000 1.054 125 I HN 0.129 nan 8.210 nan 0.000 0.407 126 D N 1.001 121.389 120.400 -0.020 0.000 2.123 126 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 126 D C 2.167 178.485 176.300 0.029 0.000 0.992 126 D CA 1.403 55.406 54.000 0.005 0.000 0.833 126 D CB -0.390 40.392 40.800 -0.031 0.000 0.954 126 D HN 0.470 nan 8.370 nan 0.000 0.455 127 R N 0.433 120.925 120.500 -0.013 0.000 2.115 127 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 127 R C 1.816 178.191 176.300 0.126 0.000 1.111 127 R CA 1.380 57.499 56.100 0.031 0.000 0.976 127 R CB -0.821 29.451 30.300 -0.047 0.000 0.870 127 R HN -0.006 nan 8.270 nan 0.000 0.445 128 T N 1.668 116.299 114.554 0.129 0.000 2.770 128 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 128 T C 1.965 176.786 174.700 0.201 0.000 1.039 128 T CA 1.238 63.477 62.100 0.230 0.000 1.142 128 T CB -0.097 69.030 68.868 0.432 0.000 0.868 128 T HN 0.142 nan 8.240 nan 0.000 0.435 129 I N 0.573 121.202 120.570 0.097 0.000 2.226 129 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 129 I C 2.517 178.473 176.117 -0.269 0.000 1.100 129 I CA 1.570 62.719 61.300 -0.250 0.000 1.374 129 I CB -0.405 37.446 38.000 -0.248 0.000 1.057 129 I HN 0.319 nan 8.210 nan 0.000 0.413 130 H N 0.190 119.192 119.070 -0.114 0.000 2.352 130 H HA -0.300 4.256 4.556 -0.000 0.000 0.299 130 H C 2.212 177.549 175.328 0.016 0.000 1.097 130 H CA 2.079 58.085 56.048 -0.070 0.000 1.311 130 H CB -0.344 29.414 29.762 -0.007 0.000 1.377 130 H HN 0.352 nan 8.280 nan 0.000 0.504 131 Y N 1.133 121.447 120.300 0.024 0.000 2.181 131 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 131 Y C 2.167 178.066 175.900 -0.002 0.000 1.146 131 Y CA 2.122 60.266 58.100 0.073 0.000 1.164 131 Y CB 0.140 38.703 38.460 0.171 0.000 0.982 131 Y HN 0.415 nan 8.280 nan 0.000 0.515 132 E N -0.869 119.420 120.200 0.149 0.000 2.190 132 E HA -0.079 4.270 4.350 -0.000 0.000 0.191 132 E C 2.126 178.717 176.600 -0.015 0.000 0.978 132 E CA 0.486 56.977 56.400 0.153 0.000 0.839 132 E CB 0.033 29.991 29.700 0.429 0.000 0.787 132 E HN 0.384 nan 8.360 nan 0.000 0.473 133 R N 0.765 121.046 120.500 -0.365 0.000 2.123 133 R HA 0.091 4.431 4.340 -0.000 0.000 0.209 133 R C 0.970 177.072 176.300 -0.331 0.000 1.078 133 R CA 0.725 56.535 56.100 -0.483 0.000 1.028 133 R CB 0.281 29.952 30.300 -1.049 0.000 0.939 133 R HN 0.029 nan 8.270 nan 0.000 0.463 134 N N 0.027 118.465 118.700 -0.437 0.000 2.230 134 N HA 0.135 4.875 4.740 -0.000 0.000 0.202 134 N C -0.664 174.596 175.510 -0.417 0.000 1.119 134 N CA -0.377 52.410 53.050 -0.438 0.000 0.851 134 N CB 0.729 38.913 38.487 -0.504 0.000 0.990 134 N HN 0.029 nan 8.380 nan 0.000 0.497 135 I N 1.954 122.311 120.570 -0.356 0.000 2.496 135 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 135 I C 1.243 177.259 176.117 -0.169 0.000 1.080 135 I CA 0.349 61.515 61.300 -0.224 0.000 1.404 135 I CB 0.305 38.144 38.000 -0.269 0.000 1.403 135 I HN 0.118 nan 8.210 nan 0.000 0.539 136 T N 0.748 115.234 114.554 -0.114 0.000 2.807 136 T HA 0.306 4.656 4.350 -0.000 0.000 0.277 136 T C 1.183 175.807 174.700 -0.126 0.000 1.006 136 T CA 0.014 62.051 62.100 -0.105 0.000 1.006 136 T CB 1.354 70.186 68.868 -0.059 0.000 1.274 136 T HN 0.644 nan 8.240 nan 0.000 0.569 137 T N -1.438 113.049 114.554 -0.112 0.000 3.051 137 T HA -0.002 4.348 4.350 -0.000 0.000 0.269 137 T C 1.074 175.712 174.700 -0.105 0.000 1.127 137 T CA 0.714 62.740 62.100 -0.123 0.000 1.107 137 T CB -0.360 68.448 68.868 -0.099 0.000 0.898 137 T HN 0.606 nan 8.240 nan 0.000 0.517 138 E N 1.367 121.526 120.200 -0.068 0.000 2.479 138 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 138 E C 0.050 176.643 176.600 -0.011 0.000 1.049 138 E CA 0.097 56.477 56.400 -0.033 0.000 0.870 138 E CB -0.046 29.654 29.700 -0.000 0.000 0.944 138 E HN 0.626 nan 8.360 nan 0.000 0.492 139 D N 2.062 122.425 120.400 -0.062 0.000 2.551 139 D HA 0.015 4.655 4.640 -0.000 0.000 0.223 139 D C 0.808 176.863 176.300 -0.408 0.000 1.144 139 D CA -0.022 53.924 54.000 -0.090 0.000 1.025 139 D CB 0.600 41.334 40.800 -0.109 0.000 1.085 139 D HN -0.166 nan 8.370 nan 0.000 0.506 140 K N 1.093 121.401 120.400 -0.154 0.000 2.504 140 K HA -0.051 4.269 4.320 -0.000 0.000 0.195 140 K C 1.789 178.299 176.600 -0.149 0.000 1.036 140 K CA 0.144 56.337 56.287 -0.156 0.000 0.984 140 K CB 0.034 32.514 32.500 -0.033 0.000 0.788 140 K HN 0.624 nan 8.250 nan 0.000 0.488 141 W N 0.899 122.176 121.300 -0.039 0.000 2.800 141 W HA 0.109 4.769 4.660 -0.000 0.000 0.249 141 W C 0.321 176.812 176.519 -0.045 0.000 1.294 141 W CA -0.426 56.898 57.345 -0.035 0.000 1.402 141 W CB -1.060 28.387 29.460 -0.022 0.000 1.126 141 W HN -0.181 nan 8.180 nan 0.000 0.652 142 L N 1.114 121.865 121.223 -0.786 0.000 2.464 142 L HA 0.401 4.741 4.340 -0.000 0.000 0.264 142 L C 1.684 178.337 176.870 -0.362 0.000 1.199 142 L CA 1.279 55.732 54.840 -0.646 0.000 0.818 142 L CB 0.260 41.819 42.059 -0.834 0.000 1.102 142 L HN 0.309 nan 8.230 nan 0.000 0.473 143 G N 0.957 109.541 108.800 -0.360 0.000 2.143 143 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.249 143 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.249 143 G C 0.062 174.918 174.900 -0.073 0.000 0.981 143 G CA -0.217 44.598 45.100 -0.475 0.000 0.665 143 G HN 0.582 nan 8.290 nan 0.000 0.528 144 Q N -0.283 119.576 119.800 0.099 0.000 2.340 144 Q HA 0.726 5.066 4.340 -0.000 0.000 0.268 144 Q C -0.096 176.018 176.000 0.191 0.000 1.031 144 Q CA 0.000 55.903 55.803 0.167 0.000 0.804 144 Q CB 2.235 31.020 28.738 0.080 0.000 1.286 144 Q HN 0.771 nan 8.270 nan 0.000 0.448 145 A N 2.155 125.045 122.820 0.117 0.000 2.423 145 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 145 A C -1.750 175.784 177.584 -0.084 0.000 1.104 145 A CA -0.603 51.411 52.037 -0.038 0.000 0.757 145 A CB 1.430 20.300 19.000 -0.216 0.000 1.313 145 A HN 0.563 nan 8.150 nan 0.000 0.423 146 L N 0.794 121.944 121.223 -0.121 0.000 2.349 146 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 146 L C -1.178 175.641 176.870 -0.086 0.000 0.996 146 L CA -0.213 54.562 54.840 -0.109 0.000 0.825 146 L CB 1.179 43.159 42.059 -0.133 0.000 1.243 146 L HN 0.648 nan 8.230 nan 0.000 0.412 147 C N 5.966 125.224 119.300 -0.069 0.000 2.322 147 C HA 0.682 5.141 4.460 -0.000 0.000 0.324 147 C C 0.024 175.035 174.990 0.035 0.000 1.284 147 C CA -0.862 58.153 59.018 -0.004 0.000 1.606 147 C CB 0.290 28.062 27.740 0.054 0.000 2.251 147 C HN 0.702 nan 8.230 nan 0.000 0.502 148 I N 2.997 123.565 120.570 -0.003 0.000 2.465 148 I HA 0.716 4.886 4.170 -0.000 0.000 0.291 148 I C 0.073 176.072 176.117 -0.197 0.000 1.014 148 I CA -0.139 61.130 61.300 -0.052 0.000 1.093 148 I CB 1.559 39.468 38.000 -0.151 0.000 1.267 148 I HN 0.741 nan 8.210 nan 0.000 0.431 149 A N 3.912 126.677 122.820 -0.092 0.000 2.455 149 A HA 0.715 5.035 4.320 -0.000 0.000 0.300 149 A C -0.226 177.225 177.584 -0.221 0.000 1.040 149 A CA -0.566 51.293 52.037 -0.298 0.000 0.697 149 A CB 1.721 20.448 19.000 -0.456 0.000 1.265 149 A HN 0.742 nan 8.150 nan 0.000 0.407 150 S N 0.977 116.534 115.700 -0.237 0.000 2.617 150 S HA 0.515 4.985 4.470 -0.000 0.000 0.259 150 S C 0.883 175.459 174.600 -0.040 0.000 1.301 150 S CA 0.192 58.348 58.200 -0.074 0.000 0.984 150 S CB 1.159 64.369 63.200 0.017 0.000 0.954 150 S HN 1.972 nan 8.310 nan 0.000 0.572 151 A N 0.114 122.948 122.820 0.025 0.000 2.370 151 A HA 0.329 4.648 4.320 -0.000 0.000 0.238 151 A C 0.579 178.186 177.584 0.039 0.000 1.289 151 A CA -0.445 51.602 52.037 0.017 0.000 0.885 151 A CB -0.534 18.486 19.000 0.035 0.000 0.961 151 A HN 0.832 nan 8.150 nan 0.000 0.499 152 E N -1.162 119.095 120.200 0.094 0.000 2.405 152 E HA 0.603 4.953 4.350 -0.000 0.000 0.249 152 E C 0.393 177.085 176.600 0.154 0.000 1.028 152 E CA -0.366 56.100 56.400 0.111 0.000 0.897 152 E CB 1.085 30.901 29.700 0.193 0.000 1.262 152 E HN 0.598 nan 8.360 nan 0.000 0.442 153 G N -1.383 107.415 108.800 -0.003 0.000 2.712 153 G HA2 0.257 4.217 3.960 -0.000 0.000 0.683 153 G HA3 0.257 4.217 3.960 -0.000 0.000 0.683 153 G C -0.139 174.737 174.900 -0.040 0.000 1.320 153 G CA -0.568 44.536 45.100 0.007 0.000 0.847 153 G HN 0.903 nan 8.290 nan 0.000 0.553 154 G N -1.717 107.067 108.800 -0.028 0.000 2.435 154 G HA2 0.725 4.685 3.960 -0.000 0.000 0.296 154 G HA3 0.725 4.685 3.960 -0.000 0.000 0.296 154 G C -2.267 172.630 174.900 -0.006 0.000 1.240 154 G CA 0.623 45.708 45.100 -0.025 0.000 0.872 154 G HN 0.717 nan 8.290 nan 0.000 0.480 155 P HA -0.111 nan 4.420 nan 0.000 0.218 155 P C 1.883 179.187 177.300 0.007 0.000 1.146 155 P CA 2.530 65.630 63.100 0.000 0.000 0.820 155 P CB 0.120 31.814 31.700 -0.010 0.000 0.778 156 S N -2.669 113.023 115.700 -0.013 0.000 2.593 156 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 156 S C 1.047 175.677 174.600 0.049 0.000 0.966 156 S CA -0.063 58.136 58.200 -0.000 0.000 0.914 156 S CB -0.558 62.616 63.200 -0.043 0.000 0.776 156 S HN 0.082 nan 8.310 nan 0.000 0.523 157 A N 1.783 124.650 122.820 0.077 0.000 2.251 157 A HA 0.461 4.780 4.320 -0.000 0.000 0.278 157 A C 0.001 177.670 177.584 0.142 0.000 1.206 157 A CA -0.400 51.742 52.037 0.174 0.000 0.822 157 A CB -0.372 18.771 19.000 0.238 0.000 1.187 157 A HN 0.376 nan 8.150 nan 0.000 0.504 158 D N 0.074 120.549 120.400 0.125 0.000 2.450 158 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 158 D C 0.126 176.497 176.300 0.119 0.000 1.162 158 D CA 0.852 54.945 54.000 0.155 0.000 0.879 158 D CB -0.066 40.804 40.800 0.117 0.000 1.163 158 D HN 0.434 nan 8.370 nan 0.000 0.472 159 N N 3.239 122.012 118.700 0.121 0.000 2.714 159 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 159 N C 0.915 176.471 175.510 0.077 0.000 1.117 159 N CA 1.210 54.316 53.050 0.093 0.000 0.719 159 N CB -1.442 37.108 38.487 0.104 0.000 1.081 159 N HN 0.831 nan 8.380 nan 0.000 0.557 160 G N -0.592 108.252 108.800 0.073 0.000 2.203 160 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 160 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 160 G C -0.156 174.777 174.900 0.055 0.000 1.012 160 G CA 0.990 46.124 45.100 0.056 0.000 0.749 160 G HN 0.665 nan 8.290 nan 0.000 0.512 161 E N 0.594 120.836 120.200 0.070 0.000 2.231 161 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 161 E C 0.764 177.408 176.600 0.073 0.000 0.999 161 E CA -0.082 56.360 56.400 0.070 0.000 0.827 161 E CB 1.231 30.993 29.700 0.104 0.000 1.101 161 E HN 0.428 nan 8.360 nan 0.000 0.393 162 S N 1.659 117.391 115.700 0.052 0.000 2.624 162 S HA 0.057 4.526 4.470 -0.000 0.000 0.263 162 S C 0.483 175.107 174.600 0.039 0.000 1.287 162 S CA -0.663 57.571 58.200 0.057 0.000 0.990 162 S CB 0.827 64.034 63.200 0.011 0.000 0.950 162 S HN 0.426 nan 8.310 nan 0.000 0.561 163 D N 0.603 121.021 120.400 0.030 0.000 2.182 163 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 163 D C 1.676 177.884 176.300 -0.154 0.000 0.986 163 D CA 1.102 55.064 54.000 -0.063 0.000 0.847 163 D CB -0.352 40.371 40.800 -0.129 0.000 0.942 163 D HN 0.569 nan 8.370 nan 0.000 0.467 164 I N 0.620 121.037 120.570 -0.254 0.000 2.202 164 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 164 I C 2.381 178.324 176.117 -0.290 0.000 1.091 164 I CA 1.019 62.009 61.300 -0.517 0.000 1.368 164 I CB -0.156 37.565 38.000 -0.465 0.000 1.058 164 I HN -0.030 nan 8.210 nan 0.000 0.410 165 Q N -0.495 119.239 119.800 -0.110 0.000 2.124 165 Q HA -0.283 4.057 4.340 -0.000 0.000 0.202 165 Q C 2.093 178.104 176.000 0.019 0.000 0.977 165 Q CA 1.785 57.572 55.803 -0.026 0.000 0.850 165 Q CB -0.330 28.415 28.738 0.012 0.000 0.901 165 Q HN 0.565 nan 8.270 nan 0.000 0.429 166 H N 0.953 119.978 119.070 -0.074 0.000 2.321 166 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 166 H C 1.826 177.125 175.328 -0.047 0.000 1.087 166 H CA 1.510 57.529 56.048 -0.048 0.000 1.319 166 H CB 0.258 29.984 29.762 -0.060 0.000 1.379 166 H HN 0.080 nan 8.280 nan 0.000 0.501 167 E N 0.279 120.398 120.200 -0.134 0.000 2.150 167 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 167 E C 1.929 178.510 176.600 -0.033 0.000 0.985 167 E CA 0.754 57.069 56.400 -0.141 0.000 0.814 167 E CB -0.251 29.410 29.700 -0.065 0.000 0.752 167 E HN 0.668 nan 8.360 nan 0.000 0.466 168 N N 0.011 118.710 118.700 -0.001 0.000 2.188 168 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 168 N C 1.902 177.416 175.510 0.007 0.000 1.018 168 N CA 0.847 53.932 53.050 0.059 0.000 0.858 168 N CB 0.163 38.690 38.487 0.065 0.000 0.989 168 N HN -0.074 nan 8.380 nan 0.000 0.426 169 V N 1.425 121.322 119.914 -0.028 0.000 2.407 169 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 169 V C 2.009 178.070 176.094 -0.055 0.000 1.055 169 V CA 1.356 63.638 62.300 -0.030 0.000 1.049 169 V CB -0.368 31.441 31.823 -0.024 0.000 0.662 169 V HN 0.315 nan 8.190 nan 0.000 0.455 170 I N 0.263 120.766 120.570 -0.112 0.000 2.252 170 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 170 I C 2.653 178.727 176.117 -0.070 0.000 1.102 170 I CA 1.390 62.625 61.300 -0.110 0.000 1.385 170 I CB -0.556 37.344 38.000 -0.165 0.000 1.064 170 I HN 0.286 nan 8.210 nan 0.000 0.414 171 A N 0.938 123.731 122.820 -0.046 0.000 1.940 171 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 171 A C 2.010 179.586 177.584 -0.014 0.000 1.176 171 A CA 2.228 54.245 52.037 -0.034 0.000 0.631 171 A CB -1.067 17.935 19.000 0.004 0.000 0.814 171 A HN 0.522 nan 8.150 nan 0.000 0.446 172 N N -0.661 118.040 118.700 0.002 0.000 2.142 172 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 172 N C 1.671 177.199 175.510 0.030 0.000 1.023 172 N CA 1.164 54.226 53.050 0.019 0.000 0.852 172 N CB -0.207 38.292 38.487 0.020 0.000 0.998 172 N HN 0.409 nan 8.380 nan 0.000 0.424 173 L N 1.414 122.646 121.223 0.014 0.000 2.046 173 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 173 L C 1.807 178.719 176.870 0.071 0.000 1.077 173 L CA 1.404 56.262 54.840 0.030 0.000 0.747 173 L CB -0.396 41.660 42.059 -0.006 0.000 0.896 173 L HN 0.177 nan 8.230 nan 0.000 0.432 174 L N -1.329 119.901 121.223 0.011 0.000 2.046 174 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 174 L C 2.337 179.332 176.870 0.207 0.000 1.077 174 L CA 1.660 56.506 54.840 0.011 0.000 0.747 174 L CB -1.135 40.725 42.059 -0.332 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 T N -1.245 113.381 114.554 0.121 0.000 2.746 175 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 175 T C 1.947 176.729 174.700 0.137 0.000 1.039 175 T CA 0.978 63.156 62.100 0.131 0.000 1.142 175 T CB -0.123 68.787 68.868 0.071 0.000 0.866 175 T HN 0.262 nan 8.240 nan 0.000 0.444 176 Q N 0.062 119.938 119.800 0.128 0.000 2.135 176 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 176 Q C 1.993 178.093 176.000 0.168 0.000 0.981 176 Q CA 1.332 57.207 55.803 0.120 0.000 0.856 176 Q CB -0.515 28.286 28.738 0.105 0.000 0.902 176 Q HN 0.655 nan 8.270 nan 0.000 0.425 177 Y N -0.152 120.214 120.300 0.110 0.000 2.314 177 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 177 Y C 1.459 177.431 175.900 0.120 0.000 1.129 177 Y CA 1.751 59.933 58.100 0.136 0.000 1.201 177 Y CB 0.195 38.783 38.460 0.214 0.000 0.999 177 Y HN 0.219 nan 8.280 nan 0.000 0.541 178 G N -2.996 105.868 108.800 0.106 0.000 2.613 178 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.199 178 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.199 178 G C -0.477 174.429 174.900 0.010 0.000 0.991 178 G CA -0.392 44.676 45.100 -0.053 0.000 0.756 178 G HN 0.117 nan 8.290 nan 0.000 0.515 179 Y N 2.317 122.648 120.300 0.051 0.000 2.712 179 Y HA 0.274 4.824 4.550 -0.000 0.000 0.333 179 Y C 2.280 178.178 175.900 -0.004 0.000 1.225 179 Y CA 1.506 59.623 58.100 0.029 0.000 1.499 179 Y CB 1.110 39.601 38.460 0.052 0.000 1.288 179 Y HN 0.177 nan 8.280 nan 0.000 0.575 180 T N -0.927 113.666 114.554 0.064 0.000 3.067 180 T HA 0.113 4.463 4.350 -0.000 0.000 0.257 180 T C 0.314 175.040 174.700 0.042 0.000 1.105 180 T CA 0.032 62.148 62.100 0.027 0.000 1.104 180 T CB 0.171 69.024 68.868 -0.026 0.000 0.925 180 T HN 0.478 nan 8.240 nan 0.000 0.498 181 K N 0.710 121.154 120.400 0.074 0.000 2.553 181 K HA 0.504 4.824 4.320 -0.000 0.000 0.250 181 K C -1.958 174.673 176.600 0.051 0.000 0.953 181 K CA -0.897 55.418 56.287 0.047 0.000 0.800 181 K CB 1.495 34.011 32.500 0.026 0.000 1.243 181 K HN -0.004 nan 8.250 nan 0.000 0.435 182 I N 5.985 126.562 120.570 0.012 0.000 2.389 182 I HA 0.367 4.536 4.170 -0.000 0.000 0.288 182 I C -0.098 175.984 176.117 -0.059 0.000 0.999 182 I CA -0.730 60.555 61.300 -0.026 0.000 1.129 182 I CB 1.399 39.377 38.000 -0.036 0.000 1.288 182 I HN 0.611 nan 8.210 nan 0.000 0.444 183 I N 6.236 126.759 120.570 -0.077 0.000 2.331 183 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 183 I C 0.259 176.274 176.117 -0.170 0.000 0.998 183 I CA -0.594 60.643 61.300 -0.104 0.000 1.267 183 I CB 1.021 38.973 38.000 -0.080 0.000 1.386 183 I HN 0.361 nan 8.210 nan 0.000 0.476 184 K N 5.680 125.923 120.400 -0.262 0.000 2.339 184 K HA 0.480 4.800 4.320 -0.000 0.000 0.264 184 K C -1.331 174.989 176.600 -0.466 0.000 0.986 184 K CA -0.501 55.473 56.287 -0.521 0.000 0.866 184 K CB 1.604 33.600 32.500 -0.840 0.000 1.103 184 K HN 0.556 nan 8.250 nan 0.000 0.441 185 C N 4.613 123.720 119.300 -0.323 0.000 2.317 185 C HA 0.387 4.847 4.460 -0.000 0.000 0.306 185 C C -0.937 174.093 174.990 0.066 0.000 1.087 185 C CA -0.987 57.959 59.018 -0.118 0.000 1.529 185 C CB -1.148 26.572 27.740 -0.034 0.000 1.880 185 C HN 0.622 nan 8.230 nan 0.000 0.417 186 Y N 1.012 121.292 120.300 -0.033 0.000 2.360 186 Y HA 0.401 4.951 4.550 -0.000 0.000 0.337 186 Y C 0.742 176.634 175.900 -0.014 0.000 1.039 186 Y CA -1.153 56.924 58.100 -0.038 0.000 1.109 186 Y CB 0.546 38.988 38.460 -0.029 0.000 1.201 186 Y HN 0.495 nan 8.280 nan 0.000 0.458 187 D N 4.049 124.534 120.400 0.142 0.000 2.361 187 D HA 0.140 4.780 4.640 -0.000 0.000 0.239 187 D C -2.073 174.283 176.300 0.094 0.000 1.200 187 D CA -0.721 53.337 54.000 0.096 0.000 0.915 187 D CB 0.474 41.315 40.800 0.068 0.000 1.170 187 D HN 0.285 nan 8.370 nan 0.000 0.444 188 P HA 0.238 nan 4.420 nan 0.000 0.276 188 P C 0.473 177.825 177.300 0.087 0.000 1.252 188 P CA -0.248 62.902 63.100 0.083 0.000 0.802 188 P CB 1.203 32.946 31.700 0.070 0.000 1.035 189 G N -0.422 108.439 108.800 0.101 0.000 2.213 189 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 189 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 189 G C -0.009 174.955 174.900 0.106 0.000 0.991 189 G CA -0.003 45.155 45.100 0.097 0.000 0.629 189 G HN 0.534 nan 8.290 nan 0.000 0.517 190 V N 2.654 122.633 119.914 0.109 0.000 2.599 190 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 190 V C 1.116 177.303 176.094 0.156 0.000 1.034 190 V CA 0.938 63.301 62.300 0.105 0.000 1.115 190 V CB 0.822 32.697 31.823 0.087 0.000 0.934 190 V HN 0.899 nan 8.190 nan 0.000 0.485 191 T N 2.377 117.014 114.554 0.137 0.000 2.926 191 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 191 T C -2.114 172.661 174.700 0.126 0.000 1.054 191 T CA -2.163 60.034 62.100 0.161 0.000 1.015 191 T CB 2.171 71.107 68.868 0.112 0.000 1.167 191 T HN 0.310 nan 8.240 nan 0.000 0.526 192 P HA -0.113 nan 4.420 nan 0.000 0.216 192 P C 1.535 178.861 177.300 0.042 0.000 1.153 192 P CA 1.203 64.305 63.100 0.004 0.000 0.858 192 P CB 0.077 31.544 31.700 -0.389 0.000 0.789 193 K N 0.044 120.468 120.400 0.040 0.000 2.074 193 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 193 K C 1.691 178.317 176.600 0.043 0.000 1.048 193 K CA 2.036 58.352 56.287 0.048 0.000 0.926 193 K CB -0.596 31.932 32.500 0.047 0.000 0.713 193 K HN 0.133 nan 8.250 nan 0.000 0.444 194 N N 0.265 118.992 118.700 0.045 0.000 2.166 194 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 194 N C 1.662 177.189 175.510 0.028 0.000 1.019 194 N CA 1.205 54.276 53.050 0.035 0.000 0.856 194 N CB -0.005 38.505 38.487 0.039 0.000 0.993 194 N HN 0.154 nan 8.380 nan 0.000 0.426 195 I N 1.136 121.711 120.570 0.008 0.000 2.277 195 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 195 I C 2.127 178.218 176.117 -0.042 0.000 1.094 195 I CA 0.978 62.246 61.300 -0.052 0.000 1.393 195 I CB -1.011 36.801 38.000 -0.314 0.000 1.078 195 I HN 0.152 nan 8.210 nan 0.000 0.417 196 I N 1.077 121.613 120.570 -0.057 0.000 2.163 196 I HA -0.321 3.848 4.170 -0.000 0.000 0.243 196 I C 2.147 178.311 176.117 0.078 0.000 1.085 196 I CA 1.496 62.812 61.300 0.026 0.000 1.347 196 I CB -0.487 37.569 38.000 0.094 0.000 1.044 196 I HN 0.190 nan 8.210 nan 0.000 0.408 197 D N 1.029 121.465 120.400 0.060 0.000 2.144 197 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 197 D C 2.242 178.578 176.300 0.060 0.000 0.984 197 D CA 1.564 55.596 54.000 0.054 0.000 0.834 197 D CB -0.193 40.628 40.800 0.036 0.000 0.955 197 D HN 0.380 nan 8.370 nan 0.000 0.465 198 A N 0.270 123.130 122.820 0.066 0.000 1.855 198 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 198 A C 2.113 179.718 177.584 0.035 0.000 1.191 198 A CA 0.943 52.999 52.037 0.032 0.000 0.613 198 A CB -1.039 17.964 19.000 0.005 0.000 0.829 198 A HN 0.118 nan 8.150 nan 0.000 0.442 199 F N 0.935 120.848 119.950 -0.061 0.000 2.095 199 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 199 F C 2.208 177.972 175.800 -0.058 0.000 1.104 199 F CA 1.904 59.867 58.000 -0.062 0.000 1.232 199 F CB -0.371 38.579 39.000 -0.084 0.000 0.987 199 F HN 0.215 nan 8.300 nan 0.000 0.475 200 N N -0.114 118.681 118.700 0.158 0.000 2.381 200 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 200 N C 2.049 177.578 175.510 0.031 0.000 1.025 200 N CA 1.103 54.192 53.050 0.066 0.000 0.888 200 N CB -0.839 37.679 38.487 0.051 0.000 0.965 200 N HN 0.358 nan 8.380 nan 0.000 0.438 201 G N -0.700 108.122 108.800 0.036 0.000 2.551 201 G HA2 0.284 4.244 3.960 -0.000 0.000 0.216 201 G HA3 0.284 4.244 3.960 -0.000 0.000 0.216 201 G C 0.415 175.341 174.900 0.043 0.000 1.137 201 G CA 0.470 45.589 45.100 0.031 0.000 0.798 201 G HN 0.516 nan 8.290 nan 0.000 0.536 202 G N -0.146 108.673 108.800 0.032 0.000 3.353 202 G HA2 0.230 4.190 3.960 -0.000 0.000 0.682 202 G HA3 0.230 4.190 3.960 -0.000 0.000 0.682 202 G C -0.564 174.414 174.900 0.130 0.000 1.192 202 G CA -0.333 44.825 45.100 0.097 0.000 1.111 202 G HN 1.128 nan 8.290 nan 0.000 0.493 203 I N -0.595 120.038 120.570 0.104 0.000 2.913 203 I HA 0.844 5.014 4.170 -0.000 0.000 0.302 203 I C 0.567 176.795 176.117 0.185 0.000 1.246 203 I CA -0.676 60.667 61.300 0.071 0.000 1.010 203 I CB 2.122 40.034 38.000 -0.146 0.000 1.259 203 I HN 0.647 nan 8.210 nan 0.000 0.434 204 S N 3.069 118.866 115.700 0.161 0.000 2.578 204 S HA 0.436 4.906 4.470 -0.000 0.000 0.228 204 S C -0.168 174.289 174.600 -0.238 0.000 1.022 204 S CA -0.171 58.129 58.200 0.167 0.000 0.967 204 S CB 0.331 63.623 63.200 0.153 0.000 0.914 204 S HN 0.653 nan 8.310 nan 0.000 0.515 205 L N 1.264 122.324 121.223 -0.273 0.000 2.482 205 L HA 0.756 5.096 4.340 -0.000 0.000 0.263 205 L C -1.846 174.833 176.870 -0.319 0.000 0.957 205 L CA -0.608 53.930 54.840 -0.504 0.000 0.836 205 L CB 2.202 44.013 42.059 -0.414 0.000 1.324 205 L HN 0.012 nan 8.230 nan 0.000 0.406 206 V N 4.440 124.183 119.914 -0.286 0.000 2.588 206 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 206 V C -0.693 175.399 176.094 -0.004 0.000 1.042 206 V CA -0.683 61.555 62.300 -0.103 0.000 0.877 206 V CB 1.977 33.826 31.823 0.043 0.000 0.996 206 V HN 0.792 nan 8.190 nan 0.000 0.425 207 N N 2.729 121.453 118.700 0.040 0.000 2.354 207 N HA 0.459 5.198 4.740 -0.000 0.000 0.287 207 N C -1.753 173.819 175.510 0.104 0.000 1.016 207 N CA -0.332 52.802 53.050 0.139 0.000 0.871 207 N CB 2.607 41.156 38.487 0.103 0.000 1.299 207 N HN 0.767 nan 8.380 nan 0.000 0.482 208 Y N 1.146 121.456 120.300 0.017 0.000 2.409 208 Y HA 0.423 4.973 4.550 -0.000 0.000 0.343 208 Y C -0.894 174.950 175.900 -0.094 0.000 0.973 208 Y CA -0.302 57.679 58.100 -0.198 0.000 1.064 208 Y CB 1.633 39.828 38.460 -0.443 0.000 1.207 208 Y HN 0.294 nan 8.280 nan 0.000 0.452 209 T N 4.873 118.904 114.554 -0.871 0.000 3.050 209 T HA 0.709 5.059 4.350 -0.000 0.000 0.310 209 T C -0.249 173.917 174.700 -0.889 0.000 0.978 209 T CA -0.172 61.572 62.100 -0.594 0.000 1.013 209 T CB 0.924 69.638 68.868 -0.256 0.000 1.000 209 T HN 1.109 nan 8.240 nan 0.000 0.447 210 G N 1.832 110.184 108.800 -0.747 0.000 2.498 210 G HA2 0.300 4.260 3.960 -0.000 0.000 0.181 210 G HA3 0.300 4.260 3.960 -0.000 0.000 0.181 210 G C -1.713 173.029 174.900 -0.264 0.000 1.169 210 G CA -0.676 44.117 45.100 -0.512 0.000 0.992 210 G HN 0.601 nan 8.290 nan 0.000 0.490 211 H N -0.158 118.956 119.070 0.072 0.000 2.544 211 H HA 0.689 5.245 4.556 -0.000 0.000 0.342 211 H C 0.131 175.560 175.328 0.169 0.000 1.185 211 H CA 0.599 56.712 56.048 0.108 0.000 1.264 211 H CB 1.626 31.456 29.762 0.112 0.000 1.607 211 H HN 0.996 nan 8.280 nan 0.000 0.550 212 G N -0.048 108.886 108.800 0.224 0.000 2.673 212 G HA2 0.406 4.366 3.960 -0.000 0.000 0.292 212 G HA3 0.406 4.366 3.960 -0.000 0.000 0.292 212 G C -1.024 173.882 174.900 0.010 0.000 1.450 212 G CA -0.404 44.745 45.100 0.083 0.000 0.837 212 G HN 0.652 nan 8.290 nan 0.000 0.505 213 S N -0.466 115.194 115.700 -0.068 0.000 2.798 213 S HA 0.563 5.033 4.470 -0.000 0.000 0.312 213 S C 0.718 175.200 174.600 -0.196 0.000 1.122 213 S CA -0.412 57.724 58.200 -0.107 0.000 0.949 213 S CB 1.939 65.091 63.200 -0.080 0.000 1.235 213 S HN 0.430 nan 8.310 nan 0.000 0.552 214 E N 0.808 120.815 120.200 -0.323 0.000 2.204 214 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 214 E C 1.476 177.912 176.600 -0.273 0.000 0.990 214 E CA 1.790 57.912 56.400 -0.463 0.000 0.821 214 E CB -0.282 28.678 29.700 -1.232 0.000 0.750 214 E HN 0.846 nan 8.360 nan 0.000 0.477 215 T N -3.714 110.733 114.554 -0.179 0.000 3.091 215 T HA 0.721 5.071 4.350 -0.000 0.000 0.277 215 T C 0.217 174.933 174.700 0.028 0.000 0.996 215 T CA -0.008 62.074 62.100 -0.031 0.000 0.897 215 T CB 0.633 69.500 68.868 -0.001 0.000 1.109 215 T HN 0.106 nan 8.240 nan 0.000 0.534 216 A N 0.051 122.806 122.820 -0.108 0.000 2.586 216 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 216 A C -1.991 175.399 177.584 -0.323 0.000 1.086 216 A CA -1.038 50.909 52.037 -0.151 0.000 0.665 216 A CB 0.525 19.544 19.000 0.032 0.000 1.279 216 A HN 0.258 nan 8.150 nan 0.000 0.423 217 W N 0.884 121.973 121.300 -0.351 0.000 2.365 217 W HA 0.500 5.159 4.660 -0.000 0.000 0.316 217 W C 1.195 177.648 176.519 -0.110 0.000 1.164 217 W CA 0.044 57.148 57.345 -0.402 0.000 1.204 217 W CB 1.386 30.547 29.460 -0.497 0.000 1.213 217 W HN 1.024 nan 8.180 nan 0.000 0.539 218 G N 1.643 110.576 108.800 0.221 0.000 2.408 218 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 218 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 218 G C 0.413 175.276 174.900 -0.062 0.000 1.150 218 G CA 0.710 45.884 45.100 0.124 0.000 0.776 218 G HN 0.330 nan 8.290 nan 0.000 0.542 219 T N 0.846 115.463 114.554 0.106 0.000 2.728 219 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 219 T C 0.882 175.609 174.700 0.044 0.000 0.940 219 T CA 0.733 62.837 62.100 0.008 0.000 1.013 219 T CB 1.099 69.996 68.868 0.049 0.000 0.912 219 T HN 0.880 nan 8.240 nan 0.000 0.484 220 S N 3.183 118.818 115.700 -0.108 0.000 1.587 220 S HA -0.256 4.214 4.470 -0.000 0.000 0.247 220 S C 0.712 175.399 174.600 0.145 0.000 0.892 220 S CA 0.818 59.071 58.200 0.089 0.000 1.230 220 S CB -1.682 61.666 63.200 0.247 0.000 1.460 220 S HN 0.977 nan 8.310 nan 0.000 0.519 221 H N -0.187 119.049 119.070 0.276 0.000 3.047 221 H HA -0.154 4.402 4.556 -0.000 0.000 0.263 221 H C 0.018 175.520 175.328 0.289 0.000 1.168 221 H CA 1.234 57.426 56.048 0.239 0.000 1.152 221 H CB -2.107 27.759 29.762 0.173 0.000 1.278 221 H HN 0.786 nan 8.280 nan 0.000 0.339 222 F N 1.776 121.859 119.950 0.221 0.000 2.495 222 F HA 0.467 4.994 4.527 -0.000 0.000 0.365 222 F C 0.998 176.998 175.800 0.334 0.000 1.090 222 F CA 1.029 59.140 58.000 0.184 0.000 1.235 222 F CB 0.750 39.889 39.000 0.231 0.000 1.119 222 F HN 0.222 nan 8.300 nan 0.000 0.562 223 G N 2.412 111.163 108.800 -0.082 0.000 2.870 223 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 223 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 223 G C 0.345 174.968 174.900 -0.462 0.000 1.324 223 G CA -0.085 44.915 45.100 -0.167 0.000 0.808 223 G HN 0.711 nan 8.290 nan 0.000 0.535 224 T N -2.324 112.054 114.554 -0.292 0.000 2.849 224 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 224 T C 2.297 176.789 174.700 -0.347 0.000 1.066 224 T CA 2.730 64.631 62.100 -0.333 0.000 1.130 224 T CB -0.876 67.878 68.868 -0.191 0.000 0.864 224 T HN 0.893 nan 8.240 nan 0.000 0.481 225 T N -0.914 113.410 114.554 -0.383 0.000 3.035 225 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 225 T C 1.513 175.927 174.700 -0.477 0.000 1.109 225 T CA 1.055 62.911 62.100 -0.406 0.000 1.119 225 T CB -0.666 67.948 68.868 -0.422 0.000 0.900 225 T HN 0.692 nan 8.240 nan 0.000 0.503 226 H N -0.029 118.826 119.070 -0.358 0.000 2.563 226 H HA 0.367 4.923 4.556 -0.000 0.000 0.264 226 H C 2.148 177.300 175.328 -0.293 0.000 0.957 226 H CA 0.227 56.087 56.048 -0.313 0.000 1.173 226 H CB 0.061 29.594 29.762 -0.381 0.000 1.420 226 H HN 0.176 nan 8.280 nan 0.000 0.551 227 V N 2.037 121.754 119.914 -0.329 0.000 2.380 227 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 227 V C 2.239 178.246 176.094 -0.145 0.000 1.063 227 V CA 2.242 64.391 62.300 -0.252 0.000 1.055 227 V CB -0.514 31.110 31.823 -0.331 0.000 0.657 227 V HN 0.605 nan 8.190 nan 0.000 0.455 228 K N 0.375 120.697 120.400 -0.131 0.000 2.360 228 K HA -0.196 4.124 4.320 -0.000 0.000 0.201 228 K C 1.719 178.287 176.600 -0.052 0.000 1.046 228 K CA 1.527 57.758 56.287 -0.092 0.000 0.945 228 K CB -0.276 32.170 32.500 -0.089 0.000 0.750 228 K HN 0.499 nan 8.250 nan 0.000 0.464 229 Q N 0.821 120.609 119.800 -0.019 0.000 2.425 229 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 229 Q C -0.015 175.990 176.000 0.009 0.000 0.933 229 Q CA -0.042 55.771 55.803 0.016 0.000 0.939 229 Q CB 0.116 28.897 28.738 0.072 0.000 1.044 229 Q HN 0.349 nan 8.270 nan 0.000 0.513 230 L N 1.204 122.415 121.223 -0.020 0.000 2.380 230 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 230 L C 0.805 177.652 176.870 -0.038 0.000 1.138 230 L CA 0.162 54.981 54.840 -0.035 0.000 0.832 230 L CB 0.763 42.761 42.059 -0.103 0.000 1.124 230 L HN 0.060 nan 8.230 nan 0.000 0.454 231 T N -2.798 111.741 114.554 -0.024 0.000 3.393 231 T HA 0.056 4.406 4.350 -0.000 0.000 0.298 231 T C 0.402 175.068 174.700 -0.057 0.000 1.004 231 T CA -0.710 61.366 62.100 -0.041 0.000 0.956 231 T CB -0.502 68.349 68.868 -0.029 0.000 1.182 231 T HN 0.608 nan 8.240 nan 0.000 0.497 232 N N 1.214 119.882 118.700 -0.054 0.000 3.254 232 N HA 0.047 4.787 4.740 -0.000 0.000 0.308 232 N C -0.611 174.789 175.510 -0.183 0.000 1.281 232 N CA -0.311 52.674 53.050 -0.108 0.000 1.212 232 N CB -0.012 38.449 38.487 -0.043 0.000 1.478 232 N HN 0.140 nan 8.380 nan 0.000 0.548 233 S N 2.179 117.778 115.700 -0.168 0.000 2.670 233 S HA -0.042 4.428 4.470 -0.000 0.000 0.308 233 S C 0.636 175.078 174.600 -0.263 0.000 1.232 233 S CA -0.247 57.842 58.200 -0.186 0.000 1.126 233 S CB -0.328 62.784 63.200 -0.146 0.000 0.897 233 S HN 0.547 nan 8.310 nan 0.000 0.508 234 N N 2.198 120.732 118.700 -0.277 0.000 2.708 234 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 234 N C -0.617 174.632 175.510 -0.436 0.000 1.097 234 N CA 0.933 53.793 53.050 -0.316 0.000 0.710 234 N CB -0.720 37.447 38.487 -0.534 0.000 1.032 234 N HN 0.758 nan 8.380 nan 0.000 0.551 235 Q N 0.278 119.652 119.800 -0.710 0.000 2.965 235 Q HA 0.371 4.711 4.340 -0.000 0.000 0.288 235 Q C -0.459 174.947 176.000 -0.991 0.000 0.974 235 Q CA -0.144 54.657 55.803 -1.669 0.000 0.849 235 Q CB 0.761 28.650 28.738 -1.415 0.000 1.280 235 Q HN 0.256 nan 8.270 nan 0.000 0.441 236 L N 3.042 123.902 121.223 -0.605 0.000 2.287 236 L HA 0.592 4.932 4.340 -0.000 0.000 0.287 236 L C -2.139 174.798 176.870 0.112 0.000 1.022 236 L CA -1.935 52.832 54.840 -0.121 0.000 0.814 236 L CB 0.956 43.000 42.059 -0.025 0.000 1.217 236 L HN 0.161 nan 8.230 nan 0.000 0.420 237 P HA 0.361 nan 4.420 nan 0.000 0.280 237 P C -1.216 176.061 177.300 -0.039 0.000 1.272 237 P CA -0.481 62.591 63.100 -0.047 0.000 0.819 237 P CB 1.256 32.821 31.700 -0.226 0.000 1.122 238 F N -0.660 119.268 119.950 -0.038 0.000 2.523 238 F HA 0.769 5.296 4.527 -0.000 0.000 0.329 238 F C -0.277 175.463 175.800 -0.101 0.000 1.061 238 F CA -1.438 56.481 58.000 -0.136 0.000 0.967 238 F CB 0.772 39.633 39.000 -0.232 0.000 1.218 238 F HN 0.038 nan 8.300 nan 0.000 0.480 239 I N 1.869 122.563 120.570 0.207 0.000 2.582 239 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 239 I C -1.517 174.831 176.117 0.385 0.000 1.066 239 I CA -0.691 60.727 61.300 0.198 0.000 1.053 239 I CB 2.133 40.357 38.000 0.373 0.000 1.241 239 I HN 0.407 nan 8.210 nan 0.000 0.421 240 F N 3.220 123.422 119.950 0.420 0.000 2.334 240 F HA 0.308 4.835 4.527 -0.000 0.000 0.367 240 F C 0.159 176.228 175.800 0.447 0.000 1.115 240 F CA -1.214 56.990 58.000 0.340 0.000 1.116 240 F CB 0.422 39.549 39.000 0.211 0.000 1.230 240 F HN 0.318 nan 8.300 nan 0.000 0.484 241 D N 3.119 123.973 120.400 0.757 0.000 2.427 241 D HA 0.354 4.993 4.640 -0.000 0.000 0.226 241 D C -0.999 175.716 176.300 0.692 0.000 1.076 241 D CA -0.167 54.273 54.000 0.734 0.000 0.849 241 D CB 1.278 42.501 40.800 0.704 0.000 1.052 241 D HN 0.179 nan 8.370 nan 0.000 0.515 242 V N 3.231 123.437 119.914 0.487 0.000 2.334 242 V HA 0.796 4.916 4.120 -0.000 0.000 0.267 242 V C 0.217 176.354 176.094 0.073 0.000 1.040 242 V CA -0.102 62.280 62.300 0.136 0.000 0.866 242 V CB 0.030 31.846 31.823 -0.012 0.000 1.019 242 V HN 0.772 nan 8.190 nan 0.000 0.468 243 A N 4.176 126.977 122.820 -0.033 0.000 2.569 243 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 243 A C -0.659 176.866 177.584 -0.098 0.000 1.032 243 A CA -0.580 51.447 52.037 -0.017 0.000 0.669 243 A CB 0.575 19.683 19.000 0.179 0.000 1.290 243 A HN 0.609 nan 8.150 nan 0.000 0.422 244 C N 1.037 120.285 119.300 -0.087 0.000 2.657 244 C HA 0.407 4.867 4.460 -0.000 0.000 0.404 244 C C 2.135 177.084 174.990 -0.069 0.000 1.291 244 C CA 0.610 59.571 59.018 -0.094 0.000 2.218 244 C CB 0.230 27.940 27.740 -0.050 0.000 2.687 244 C HN 2.114 nan 8.230 nan 0.000 0.634 245 V N 1.238 121.108 119.914 -0.073 0.000 1.897 245 V HA -0.388 3.732 4.120 -0.000 0.000 0.073 245 V C 1.146 177.214 176.094 -0.043 0.000 0.457 245 V CA 2.295 64.560 62.300 -0.058 0.000 1.415 245 V CB -2.561 29.196 31.823 -0.111 0.000 1.675 245 V HN 0.994 nan 8.190 nan 0.000 0.845 246 N N 1.017 119.701 118.700 -0.025 0.000 2.348 246 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 246 N C 1.478 177.037 175.510 0.082 0.000 1.019 246 N CA 1.135 54.174 53.050 -0.019 0.000 0.880 246 N CB -0.205 38.260 38.487 -0.037 0.000 0.965 246 N HN 0.834 nan 8.380 nan 0.000 0.437 247 G N -0.286 108.619 108.800 0.175 0.000 3.605 247 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.277 247 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.277 247 G C -0.423 174.765 174.900 0.479 0.000 1.093 247 G CA -0.313 44.989 45.100 0.337 0.000 0.821 247 G HN 0.088 nan 8.290 nan 0.000 0.532 248 D N 1.195 121.737 120.400 0.237 0.000 2.455 248 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 248 D C 1.286 177.749 176.300 0.272 0.000 1.224 248 D CA -0.983 53.128 54.000 0.185 0.000 0.999 248 D CB -0.349 40.463 40.800 0.020 0.000 1.072 248 D HN 0.276 nan 8.370 nan 0.000 0.514 249 F N 1.671 121.787 119.950 0.277 0.000 2.804 249 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 249 F C 0.603 176.532 175.800 0.214 0.000 1.154 249 F CA -0.284 57.889 58.000 0.289 0.000 1.401 249 F CB -0.269 39.000 39.000 0.448 0.000 1.106 249 F HN 0.136 nan 8.300 nan 0.000 0.568 250 L N -0.293 120.819 121.223 -0.186 0.000 2.667 250 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 250 L C 0.330 177.209 176.870 0.015 0.000 1.138 250 L CA -0.171 54.536 54.840 -0.221 0.000 0.921 250 L CB -0.956 40.803 42.059 -0.500 0.000 1.180 250 L HN 0.125 nan 8.230 nan 0.000 0.487 251 F N 0.406 120.329 119.950 -0.045 0.000 2.490 251 F HA 0.025 4.551 4.527 -0.000 0.000 0.336 251 F C 1.975 177.776 175.800 0.002 0.000 1.178 251 F CA 0.018 58.008 58.000 -0.017 0.000 1.301 251 F CB 0.966 39.971 39.000 0.010 0.000 1.175 251 F HN 0.162 nan 8.300 nan 0.000 0.593 252 S N 3.175 118.437 115.700 -0.731 0.000 2.469 252 S HA -0.030 4.439 4.470 -0.000 0.000 0.238 252 S C 0.447 174.815 174.600 -0.386 0.000 0.998 252 S CA 0.678 58.569 58.200 -0.516 0.000 0.957 252 S CB -0.468 62.402 63.200 -0.550 0.000 0.764 252 S HN 0.593 nan 8.310 nan 0.000 0.514 253 M N 0.383 119.737 119.600 -0.409 0.000 2.658 253 M HA 0.504 4.984 4.480 -0.000 0.000 0.295 253 M C -3.023 173.363 176.300 0.144 0.000 1.248 253 M CA -2.493 52.761 55.300 -0.077 0.000 0.843 253 M CB 1.708 34.286 32.600 -0.037 0.000 1.749 253 M HN -0.284 nan 8.290 nan 0.000 0.464 254 P HA 0.029 nan 4.420 nan 0.000 0.264 254 P C -0.704 176.682 177.300 0.142 0.000 1.193 254 P CA -0.400 62.764 63.100 0.106 0.000 0.763 254 P CB 0.044 31.756 31.700 0.019 0.000 0.810 255 C N 2.480 121.866 119.300 0.144 0.000 2.553 255 C HA 0.323 4.783 4.460 -0.000 0.000 0.345 255 C C 1.821 176.792 174.990 -0.031 0.000 1.369 255 C CA -0.582 58.483 59.018 0.078 0.000 2.447 255 C CB -1.129 26.660 27.740 0.082 0.000 2.358 255 C HN 0.592 nan 8.230 nan 0.000 0.676 256 F N 1.939 121.761 119.950 -0.213 0.000 2.063 256 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 256 F C 2.423 178.025 175.800 -0.330 0.000 1.109 256 F CA 3.078 60.897 58.000 -0.302 0.000 1.212 256 F CB -0.857 37.931 39.000 -0.354 0.000 0.973 256 F HN 0.743 nan 8.300 nan 0.000 0.480 257 A N -0.188 122.484 122.820 -0.247 0.000 1.877 257 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 257 A C 2.109 179.362 177.584 -0.552 0.000 1.186 257 A CA 1.934 53.657 52.037 -0.524 0.000 0.620 257 A CB -0.975 17.414 19.000 -1.018 0.000 0.822 257 A HN 0.595 nan 8.150 nan 0.000 0.443 258 E N -0.287 119.647 120.200 -0.444 0.000 2.077 258 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 258 E C 2.309 178.784 176.600 -0.208 0.000 0.989 258 E CA 0.930 57.198 56.400 -0.221 0.000 0.800 258 E CB -0.310 29.366 29.700 -0.042 0.000 0.746 258 E HN 0.625 nan 8.360 nan 0.000 0.452 259 A N 1.155 123.822 122.820 -0.256 0.000 1.933 259 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 259 A C 2.177 179.572 177.584 -0.316 0.000 1.175 259 A CA 1.085 52.959 52.037 -0.272 0.000 0.628 259 A CB -0.570 18.239 19.000 -0.319 0.000 0.814 259 A HN 0.137 nan 8.150 nan 0.000 0.444 260 L N -1.158 119.819 121.223 -0.410 0.000 2.109 260 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 260 L C 2.574 179.309 176.870 -0.226 0.000 1.086 260 L CA 0.760 55.386 54.840 -0.357 0.000 0.760 260 L CB -0.357 41.442 42.059 -0.433 0.000 0.910 260 L HN 0.324 nan 8.230 nan 0.000 0.437 261 M N -0.723 118.757 119.600 -0.201 0.000 2.419 261 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 261 M C 1.973 178.173 176.300 -0.166 0.000 1.082 261 M CA 1.472 56.684 55.300 -0.146 0.000 1.119 261 M CB -0.764 31.787 32.600 -0.082 0.000 1.398 261 M HN 0.189 nan 8.290 nan 0.000 0.453 262 R N -0.205 120.196 120.500 -0.166 0.000 2.312 262 R HA 0.350 4.690 4.340 -0.000 0.000 0.205 262 R C 0.627 176.837 176.300 -0.149 0.000 0.904 262 R CA -0.050 55.956 56.100 -0.156 0.000 1.052 262 R CB 0.149 30.372 30.300 -0.129 0.000 1.014 262 R HN 0.185 nan 8.270 nan 0.000 0.503 263 A N 1.871 124.595 122.820 -0.161 0.000 2.540 263 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 263 A C -0.171 177.335 177.584 -0.131 0.000 1.061 263 A CA 0.597 52.544 52.037 -0.150 0.000 0.758 263 A CB 0.267 19.165 19.000 -0.169 0.000 0.991 263 A HN 0.218 nan 8.150 nan 0.000 0.502 264 Q N 0.103 119.834 119.800 -0.115 0.000 2.379 264 Q HA 0.554 4.894 4.340 -0.000 0.000 0.278 264 Q C -1.303 174.643 176.000 -0.090 0.000 1.068 264 Q CA -0.944 54.798 55.803 -0.103 0.000 0.816 264 Q CB 2.477 31.158 28.738 -0.095 0.000 1.387 264 Q HN 0.588 nan 8.270 nan 0.000 0.413 265 K N 1.777 122.127 120.400 -0.084 0.000 2.578 265 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 265 K C -1.357 175.204 176.600 -0.066 0.000 0.955 265 K CA -0.236 56.008 56.287 -0.072 0.000 0.825 265 K CB 0.742 33.200 32.500 -0.070 0.000 1.151 265 K HN 0.544 nan 8.250 nan 0.000 0.432 266 D N 4.125 124.491 120.400 -0.056 0.000 2.697 266 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 266 D C 0.572 176.840 176.300 -0.054 0.000 1.167 266 D CA 1.908 55.878 54.000 -0.049 0.000 0.656 266 D CB -0.958 39.815 40.800 -0.044 0.000 1.025 266 D HN 1.088 nan 8.370 nan 0.000 0.419 267 G N -0.829 107.936 108.800 -0.058 0.000 2.168 267 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 267 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 267 G C 0.270 175.126 174.900 -0.074 0.000 0.977 267 G CA 0.761 45.825 45.100 -0.060 0.000 0.659 267 G HN 0.370 nan 8.290 nan 0.000 0.533 268 K N 0.351 120.700 120.400 -0.086 0.000 2.259 268 K HA 0.543 4.862 4.320 -0.000 0.000 0.252 268 K C -2.791 173.738 176.600 -0.118 0.000 0.936 268 K CA -2.376 53.846 56.287 -0.109 0.000 0.810 268 K CB 1.936 34.366 32.500 -0.117 0.000 1.143 268 K HN -0.043 nan 8.250 nan 0.000 0.427 269 P HA 0.087 nan 4.420 nan 0.000 0.271 269 P C -0.411 176.809 177.300 -0.133 0.000 1.220 269 P CA 0.116 63.137 63.100 -0.133 0.000 0.768 269 P CB 0.603 32.224 31.700 -0.131 0.000 0.848 270 T N -0.395 114.087 114.554 -0.120 0.000 2.831 270 T HA 0.789 5.139 4.350 -0.000 0.000 0.287 270 T C 0.467 175.110 174.700 -0.095 0.000 1.070 270 T CA -0.109 61.928 62.100 -0.106 0.000 1.010 270 T CB 1.593 70.400 68.868 -0.101 0.000 1.264 270 T HN 0.636 nan 8.240 nan 0.000 0.532 271 G N 0.884 109.649 108.800 -0.059 0.000 2.554 271 G HA2 0.062 4.022 3.960 -0.000 0.000 0.253 271 G HA3 0.062 4.022 3.960 -0.000 0.000 0.253 271 G C 0.085 175.038 174.900 0.088 0.000 1.172 271 G CA 0.550 45.619 45.100 -0.053 0.000 0.950 271 G HN 2.054 nan 8.290 nan 0.000 0.557 272 T N -2.614 111.948 114.554 0.014 0.000 2.932 272 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 272 T C 0.857 175.529 174.700 -0.047 0.000 1.039 272 T CA 0.483 62.601 62.100 0.031 0.000 1.024 272 T CB 2.054 70.948 68.868 0.043 0.000 1.090 272 T HN 1.712 nan 8.240 nan 0.000 0.496 273 V N 0.108 119.979 119.914 -0.070 0.000 3.174 273 V HA 0.622 4.742 4.120 -0.000 0.000 0.254 273 V C 0.584 176.554 176.094 -0.207 0.000 1.120 273 V CA 1.276 63.480 62.300 -0.160 0.000 1.114 273 V CB -0.517 31.105 31.823 -0.336 0.000 0.756 273 V HN 1.330 nan 8.190 nan 0.000 0.467 274 A N -0.279 122.403 122.820 -0.230 0.000 2.599 274 A HA 0.703 5.023 4.320 -0.000 0.000 0.294 274 A C -1.479 175.954 177.584 -0.251 0.000 1.055 274 A CA -0.102 51.688 52.037 -0.412 0.000 0.683 274 A CB 1.336 19.659 19.000 -1.129 0.000 1.278 274 A HN 0.453 nan 8.150 nan 0.000 0.412 275 I N 1.363 121.933 120.570 -0.001 0.000 2.775 275 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 275 I C -1.931 174.559 176.117 0.621 0.000 1.287 275 I CA -0.861 60.650 61.300 0.351 0.000 1.029 275 I CB 1.629 39.788 38.000 0.265 0.000 1.282 275 I HN 0.809 nan 8.210 nan 0.000 0.426 276 I N 7.364 128.352 120.570 0.696 0.000 2.355 276 I HA 0.786 4.956 4.170 -0.000 0.000 0.288 276 I C -0.747 175.770 176.117 0.666 0.000 0.999 276 I CA -0.126 61.501 61.300 0.546 0.000 1.163 276 I CB 1.164 39.227 38.000 0.105 0.000 1.316 276 I HN 0.733 nan 8.210 nan 0.000 0.454 277 A N 4.883 128.177 122.820 0.791 0.000 2.475 277 A HA 0.620 4.940 4.320 -0.000 0.000 0.301 277 A C -0.788 177.207 177.584 0.685 0.000 1.059 277 A CA -0.551 51.928 52.037 0.737 0.000 0.710 277 A CB 1.874 21.158 19.000 0.472 0.000 1.288 277 A HN 0.602 nan 8.150 nan 0.000 0.408 278 S N -0.115 115.809 115.700 0.373 0.000 2.565 278 S HA 0.360 4.829 4.470 -0.000 0.000 0.276 278 S C 1.458 176.176 174.600 0.197 0.000 1.326 278 S CA 0.360 58.668 58.200 0.181 0.000 1.045 278 S CB 0.460 63.578 63.200 -0.136 0.000 0.918 278 S HN 1.262 nan 8.310 nan 0.000 0.505 279 T N 2.779 117.448 114.554 0.193 0.000 3.067 279 T HA 0.181 4.531 4.350 -0.000 0.000 0.261 279 T C 0.964 175.681 174.700 0.028 0.000 1.110 279 T CA 0.612 62.807 62.100 0.159 0.000 1.113 279 T CB -0.687 68.271 68.868 0.150 0.000 0.917 279 T HN 0.703 nan 8.240 nan 0.000 0.499 280 I N -2.345 118.210 120.570 -0.025 0.000 3.445 280 I HA 0.654 4.823 4.170 -0.000 0.000 0.303 280 I C -1.426 174.610 176.117 -0.136 0.000 1.129 280 I CA -1.535 59.715 61.300 -0.083 0.000 0.989 280 I CB 1.210 39.148 38.000 -0.104 0.000 1.314 280 I HN -0.327 nan 8.210 nan 0.000 0.488 281 D N 2.308 122.613 120.400 -0.159 0.000 2.424 281 D HA 0.198 4.838 4.640 -0.000 0.000 0.244 281 D C -0.617 175.487 176.300 -0.326 0.000 1.134 281 D CA 0.340 54.227 54.000 -0.188 0.000 0.881 281 D CB 0.935 41.648 40.800 -0.144 0.000 1.191 281 D HN 0.445 nan 8.370 nan 0.000 0.445 282 Q N 1.262 120.865 119.800 -0.328 0.000 2.245 282 Q HA 0.262 4.602 4.340 -0.000 0.000 0.256 282 Q C -0.453 175.325 176.000 -0.370 0.000 0.942 282 Q CA -0.811 54.725 55.803 -0.445 0.000 0.896 282 Q CB 1.153 29.618 28.738 -0.456 0.000 1.272 282 Q HN 0.372 nan 8.270 nan 0.000 0.442 283 Y N 0.321 120.507 120.300 -0.190 0.000 2.385 283 Y HA -0.148 4.401 4.550 -0.000 0.000 0.346 283 Y C 1.028 176.826 175.900 -0.171 0.000 1.270 283 Y CA -0.135 57.890 58.100 -0.125 0.000 1.472 283 Y CB 0.317 38.694 38.460 -0.138 0.000 1.354 283 Y HN 0.753 nan 8.280 nan 0.000 0.611 284 W N 0.694 121.977 121.300 -0.029 0.000 2.413 284 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 284 W C 1.719 178.121 176.519 -0.195 0.000 1.186 284 W CA 2.419 59.685 57.345 -0.132 0.000 1.326 284 W CB -0.427 28.972 29.460 -0.102 0.000 1.153 284 W HN 0.606 nan 8.180 nan 0.000 0.489 285 A N 0.433 123.240 122.820 -0.022 0.000 1.903 285 A HA -0.012 4.308 4.320 -0.000 0.000 0.213 285 A C -0.371 176.901 177.584 -0.521 0.000 1.185 285 A CA 1.165 53.090 52.037 -0.187 0.000 0.628 285 A CB -1.985 17.007 19.000 -0.014 0.000 0.830 285 A HN 0.140 nan 8.150 nan 0.000 0.446 286 P HA -0.161 nan 4.420 nan 0.000 0.216 286 P C -1.472 175.612 177.300 -0.360 0.000 1.157 286 P CA 2.157 64.681 63.100 -0.960 0.000 0.880 286 P CB -0.833 30.504 31.700 -0.605 0.000 0.791 287 P HA -0.091 nan 4.420 nan 0.000 0.220 287 P C 1.444 178.720 177.300 -0.039 0.000 1.148 287 P CA 1.506 64.457 63.100 -0.248 0.000 0.803 287 P CB -0.608 30.727 31.700 -0.610 0.000 0.782 288 M N -1.429 118.053 119.600 -0.197 0.000 2.117 288 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 288 M C 2.345 178.691 176.300 0.076 0.000 1.065 288 M CA 1.664 56.842 55.300 -0.204 0.000 1.114 288 M CB -0.490 31.826 32.600 -0.472 0.000 1.361 288 M HN -0.196 nan 8.290 nan 0.000 0.408 289 R N 0.907 121.469 120.500 0.103 0.000 2.081 289 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 289 R C 2.115 178.532 176.300 0.196 0.000 1.131 289 R CA 2.048 58.274 56.100 0.211 0.000 0.960 289 R CB -1.311 29.194 30.300 0.342 0.000 0.856 289 R HN 0.372 nan 8.270 nan 0.000 0.436 290 G N -0.004 108.927 108.800 0.218 0.000 2.440 290 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 290 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 290 G C 1.393 176.340 174.900 0.079 0.000 1.154 290 G CA 0.771 45.990 45.100 0.198 0.000 0.767 290 G HN 0.526 nan 8.290 nan 0.000 0.552 291 Q N -0.031 119.896 119.800 0.212 0.000 2.084 291 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 291 Q C 2.019 178.048 176.000 0.048 0.000 0.978 291 Q CA 1.585 57.466 55.803 0.129 0.000 0.844 291 Q CB -0.131 28.814 28.738 0.344 0.000 0.898 291 Q HN 0.363 nan 8.270 nan 0.000 0.426 292 D N 0.142 120.628 120.400 0.144 0.000 2.097 292 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 292 D C 1.764 178.082 176.300 0.031 0.000 0.989 292 D CA 1.388 55.440 54.000 0.087 0.000 0.827 292 D CB -0.046 40.849 40.800 0.157 0.000 0.966 292 D HN 0.290 nan 8.370 nan 0.000 0.456 293 E N 0.330 120.556 120.200 0.043 0.000 2.153 293 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 293 E C 2.202 178.759 176.600 -0.070 0.000 0.988 293 E CA 0.765 57.191 56.400 0.044 0.000 0.811 293 E CB -0.140 29.610 29.700 0.085 0.000 0.746 293 E HN 0.255 nan 8.360 nan 0.000 0.466 294 M N 0.075 119.536 119.600 -0.232 0.000 2.117 294 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 294 M C 1.865 177.998 176.300 -0.279 0.000 1.065 294 M CA 1.358 56.378 55.300 -0.467 0.000 1.114 294 M CB -0.307 31.636 32.600 -1.095 0.000 1.361 294 M HN 0.113 nan 8.290 nan 0.000 0.408 295 N N 0.174 118.786 118.700 -0.146 0.000 2.270 295 N HA -0.115 4.624 4.740 -0.000 0.000 0.181 295 N C 1.497 176.986 175.510 -0.037 0.000 1.016 295 N CA 1.158 54.218 53.050 0.016 0.000 0.870 295 N CB -0.171 38.339 38.487 0.039 0.000 0.979 295 N HN 0.512 nan 8.380 nan 0.000 0.431 296 E N 0.836 121.005 120.200 -0.053 0.000 2.072 296 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 296 E C 2.008 178.537 176.600 -0.118 0.000 0.985 296 E CA 0.604 56.947 56.400 -0.095 0.000 0.801 296 E CB 0.013 29.666 29.700 -0.078 0.000 0.750 296 E HN 0.346 nan 8.360 nan 0.000 0.452 297 I N 0.740 121.281 120.570 -0.049 0.000 2.252 297 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 297 I C 2.457 178.532 176.117 -0.069 0.000 1.102 297 I CA 0.446 61.728 61.300 -0.029 0.000 1.385 297 I CB -0.094 37.900 38.000 -0.010 0.000 1.064 297 I HN 0.121 nan 8.210 nan 0.000 0.414 298 L N 0.628 121.826 121.223 -0.042 0.000 2.079 298 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 298 L C 1.973 178.711 176.870 -0.220 0.000 1.081 298 L CA 1.826 56.669 54.840 0.005 0.000 0.752 298 L CB -0.476 41.705 42.059 0.204 0.000 0.896 298 L HN 0.291 nan 8.230 nan 0.000 0.433 299 C N 0.703 119.805 119.300 -0.330 0.000 2.454 299 C HA 0.171 4.631 4.460 -0.000 0.000 0.321 299 C C 0.836 175.594 174.990 -0.387 0.000 1.299 299 C CA -0.431 58.145 59.018 -0.737 0.000 1.683 299 C CB -2.213 25.291 27.740 -0.394 0.000 1.772 299 C HN 0.610 nan 8.230 nan 0.000 0.596 300 E N 0.148 120.221 120.200 -0.211 0.000 2.328 300 E HA -0.283 4.067 4.350 -0.000 0.000 0.233 300 E C 0.954 177.525 176.600 -0.049 0.000 1.219 300 E CA 0.241 56.606 56.400 -0.060 0.000 0.717 300 E CB -0.701 29.043 29.700 0.074 0.000 1.210 300 E HN 0.692 nan 8.360 nan 0.000 0.381 301 K N -0.267 120.037 120.400 -0.160 0.000 2.365 301 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 301 K C 0.109 176.532 176.600 -0.295 0.000 1.042 301 K CA 0.683 56.828 56.287 -0.237 0.000 0.987 301 K CB 0.181 32.472 32.500 -0.348 0.000 0.779 301 K HN 0.358 nan 8.250 nan 0.000 0.484 302 H N -0.043 119.029 119.070 0.003 0.000 2.725 302 H HA 0.125 4.681 4.556 -0.000 0.000 0.283 302 H C -2.054 173.267 175.328 -0.012 0.000 1.110 302 H CA -2.128 53.915 56.048 -0.009 0.000 1.289 302 H CB 1.628 31.378 29.762 -0.021 0.000 1.400 302 H HN -0.058 nan 8.280 nan 0.000 0.493 303 P HA -0.221 nan 4.420 nan 0.000 0.217 303 P C 1.084 178.405 177.300 0.035 0.000 1.148 303 P CA 1.184 64.314 63.100 0.051 0.000 0.828 303 P CB 0.272 31.997 31.700 0.042 0.000 0.783 304 N N -1.872 116.848 118.700 0.034 0.000 2.268 304 N HA 0.003 4.743 4.740 -0.000 0.000 0.204 304 N C -0.081 175.430 175.510 0.001 0.000 1.124 304 N CA 0.215 53.268 53.050 0.005 0.000 0.838 304 N CB -0.592 37.886 38.487 -0.015 0.000 0.994 304 N HN -0.015 nan 8.380 nan 0.000 0.489 305 N N 1.001 119.717 118.700 0.028 0.000 2.733 305 N HA 0.210 4.950 4.740 -0.000 0.000 0.271 305 N C -1.541 173.991 175.510 0.036 0.000 1.720 305 N CA -0.401 52.667 53.050 0.030 0.000 0.803 305 N CB 0.178 38.680 38.487 0.025 0.000 1.208 305 N HN 0.007 nan 8.380 nan 0.000 0.498 306 I N 1.439 122.013 120.570 0.007 0.000 2.353 306 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 306 I C 0.046 176.141 176.117 -0.036 0.000 0.992 306 I CA -0.400 60.883 61.300 -0.028 0.000 1.268 306 I CB 1.246 39.219 38.000 -0.046 0.000 1.387 306 I HN 0.070 nan 8.210 nan 0.000 0.478 307 K N 6.744 127.105 120.400 -0.064 0.000 2.471 307 K HA 0.415 4.734 4.320 -0.000 0.000 0.252 307 K C 0.435 176.984 176.600 -0.084 0.000 0.938 307 K CA -0.724 55.520 56.287 -0.071 0.000 0.796 307 K CB 2.652 35.095 32.500 -0.096 0.000 1.161 307 K HN 0.341 nan 8.250 nan 0.000 0.425 308 R N 0.017 120.485 120.500 -0.054 0.000 2.308 308 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 308 R C 0.724 177.041 176.300 0.029 0.000 0.898 308 R CA 0.269 56.364 56.100 -0.008 0.000 1.046 308 R CB 0.244 30.564 30.300 0.034 0.000 1.026 308 R HN 0.774 nan 8.270 nan 0.000 0.512 309 T N -2.998 111.536 114.554 -0.032 0.000 2.929 309 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 309 T C 0.904 175.557 174.700 -0.078 0.000 1.014 309 T CA -0.752 61.328 62.100 -0.034 0.000 1.051 309 T CB 1.331 70.174 68.868 -0.042 0.000 1.028 309 T HN -0.036 nan 8.240 nan 0.000 0.485 310 F N 2.150 121.992 119.950 -0.179 0.000 2.161 310 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 310 F C 2.266 177.958 175.800 -0.181 0.000 1.089 310 F CA 2.136 60.018 58.000 -0.196 0.000 1.282 310 F CB -0.837 38.056 39.000 -0.177 0.000 1.010 310 F HN 0.787 nan 8.300 nan 0.000 0.485 311 G N -0.601 108.104 108.800 -0.158 0.000 2.402 311 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 311 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 311 G C 1.955 176.407 174.900 -0.747 0.000 1.162 311 G CA 0.623 45.520 45.100 -0.338 0.000 0.777 311 G HN 0.587 nan 8.290 nan 0.000 0.539 312 G N 0.335 108.543 108.800 -0.986 0.000 2.418 312 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 312 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 312 G C 1.772 176.427 174.900 -0.409 0.000 1.158 312 G CA 1.182 45.774 45.100 -0.847 0.000 0.771 312 G HN 0.314 nan 8.290 nan 0.000 0.545 313 V N 1.663 121.360 119.914 -0.362 0.000 2.307 313 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 313 V C 3.374 179.214 176.094 -0.424 0.000 1.045 313 V CA 2.541 64.658 62.300 -0.306 0.000 1.024 313 V CB -0.894 30.799 31.823 -0.216 0.000 0.651 313 V HN 0.660 nan 8.190 nan 0.000 0.449 314 T N -1.992 112.226 114.554 -0.560 0.000 2.812 314 T HA -0.229 4.121 4.350 -0.000 0.000 0.264 314 T C 1.842 176.273 174.700 -0.448 0.000 1.042 314 T CA 1.766 63.492 62.100 -0.622 0.000 1.140 314 T CB -0.403 68.014 68.868 -0.752 0.000 0.870 314 T HN 0.266 nan 8.240 nan 0.000 0.445 315 M N 2.406 121.811 119.600 -0.325 0.000 2.117 315 M HA 0.041 4.521 4.480 -0.000 0.000 0.262 315 M C 1.872 177.841 176.300 -0.552 0.000 1.065 315 M CA 1.417 56.566 55.300 -0.253 0.000 1.114 315 M CB -1.014 31.592 32.600 0.010 0.000 1.361 315 M HN 0.156 nan 8.290 nan 0.000 0.408 316 N N -0.090 118.285 118.700 -0.542 0.000 2.309 316 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 316 N C 1.681 176.958 175.510 -0.389 0.000 1.018 316 N CA 1.394 54.087 53.050 -0.596 0.000 0.876 316 N CB -0.470 37.879 38.487 -0.231 0.000 0.972 316 N HN 0.595 nan 8.380 nan 0.000 0.434 317 G N 1.029 109.647 108.800 -0.304 0.000 2.408 317 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 317 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 317 G C 1.585 176.388 174.900 -0.161 0.000 1.150 317 G CA 0.283 45.248 45.100 -0.225 0.000 0.776 317 G HN 0.218 nan 8.290 nan 0.000 0.542 318 M N -0.222 119.285 119.600 -0.154 0.000 2.319 318 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 318 M C 2.095 178.505 176.300 0.183 0.000 1.068 318 M CA 0.613 55.942 55.300 0.049 0.000 1.118 318 M CB -0.250 32.405 32.600 0.091 0.000 1.395 318 M HN 0.103 nan 8.290 nan 0.000 0.435 319 F N 1.009 120.845 119.950 -0.190 0.000 2.161 319 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 319 F C 2.704 178.330 175.800 -0.289 0.000 1.089 319 F CA 1.185 59.060 58.000 -0.208 0.000 1.282 319 F CB -1.388 37.261 39.000 -0.585 0.000 1.010 319 F HN 0.125 nan 8.300 nan 0.000 0.485 320 A N -0.415 122.256 122.820 -0.248 0.000 1.972 320 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 320 A C 2.349 180.018 177.584 0.141 0.000 1.169 320 A CA 1.589 53.621 52.037 -0.008 0.000 0.635 320 A CB -0.786 18.275 19.000 0.103 0.000 0.810 320 A HN 0.408 nan 8.150 nan 0.000 0.446 321 M N -0.317 119.383 119.600 0.166 0.000 2.099 321 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 321 M C 1.872 178.324 176.300 0.254 0.000 1.067 321 M CA 1.909 57.369 55.300 0.267 0.000 1.124 321 M CB -0.198 32.548 32.600 0.244 0.000 1.353 321 M HN 0.192 nan 8.290 nan 0.000 0.410 322 V N 0.767 120.780 119.914 0.165 0.000 2.343 322 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 322 V C 2.254 178.406 176.094 0.097 0.000 1.051 322 V CA 2.371 64.717 62.300 0.077 0.000 1.036 322 V CB -1.018 30.749 31.823 -0.094 0.000 0.654 322 V HN 0.606 nan 8.190 nan 0.000 0.451 323 E N 0.189 120.483 120.200 0.158 0.000 2.085 323 E HA -0.301 4.048 4.350 -0.000 0.000 0.194 323 E C 2.288 178.923 176.600 0.058 0.000 0.994 323 E CA 1.809 58.300 56.400 0.152 0.000 0.801 323 E CB -0.053 29.771 29.700 0.206 0.000 0.743 323 E HN 0.589 nan 8.360 nan 0.000 0.453 324 K N -1.173 119.242 120.400 0.025 0.000 2.211 324 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 324 K C 0.975 177.339 176.600 -0.394 0.000 1.052 324 K CA 0.647 56.824 56.287 -0.182 0.000 0.973 324 K CB 0.198 32.555 32.500 -0.238 0.000 0.766 324 K HN 0.147 nan 8.250 nan 0.000 0.466 325 Y N 1.068 121.378 120.300 0.018 0.000 2.467 325 Y HA 0.156 4.706 4.550 -0.000 0.000 0.250 325 Y C 0.404 176.282 175.900 -0.036 0.000 1.155 325 Y CA -0.513 57.580 58.100 -0.012 0.000 1.249 325 Y CB 0.649 39.104 38.460 -0.009 0.000 1.146 325 Y HN -0.090 nan 8.280 nan 0.000 0.524 326 K N -0.160 120.275 120.400 0.059 0.000 1.867 326 K HA -0.397 3.923 4.320 -0.000 0.000 0.140 326 K C 1.559 178.147 176.600 -0.021 0.000 1.408 326 K CA 1.718 58.008 56.287 0.005 0.000 0.461 326 K CB -1.381 31.113 32.500 -0.010 0.000 0.594 326 K HN 0.246 nan 8.250 nan 0.000 0.888 327 K N 1.733 122.109 120.400 -0.040 0.000 2.034 327 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 327 K C 1.659 178.232 176.600 -0.045 0.000 1.051 327 K CA 2.766 59.013 56.287 -0.066 0.000 0.931 327 K CB -0.441 32.029 32.500 -0.050 0.000 0.715 327 K HN 0.406 nan 8.250 nan 0.000 0.446 328 D N -0.649 119.731 120.400 -0.034 0.000 2.144 328 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 328 D C 1.875 178.236 176.300 0.102 0.000 0.984 328 D CA 1.509 55.495 54.000 -0.024 0.000 0.834 328 D CB -0.594 40.029 40.800 -0.296 0.000 0.955 328 D HN 0.529 nan 8.370 nan 0.000 0.465 329 G N 0.758 109.608 108.800 0.084 0.000 2.408 329 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 329 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 329 G C 1.484 176.395 174.900 0.020 0.000 1.150 329 G CA 0.439 45.597 45.100 0.096 0.000 0.776 329 G HN 0.299 nan 8.290 nan 0.000 0.542 330 E N 0.858 121.005 120.200 -0.089 0.000 2.077 330 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 330 E C 2.345 178.829 176.600 -0.194 0.000 0.989 330 E CA 0.878 57.125 56.400 -0.254 0.000 0.800 330 E CB -0.101 29.252 29.700 -0.577 0.000 0.746 330 E HN 0.282 nan 8.360 nan 0.000 0.452 331 N N 0.498 119.138 118.700 -0.100 0.000 2.166 331 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 331 N C 1.726 177.223 175.510 -0.022 0.000 1.019 331 N CA 1.041 54.066 53.050 -0.042 0.000 0.856 331 N CB -0.097 38.416 38.487 0.043 0.000 0.993 331 N HN 0.170 nan 8.380 nan 0.000 0.426 332 M N 0.639 120.242 119.600 0.005 0.000 2.132 332 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 332 M C 2.293 178.663 176.300 0.116 0.000 1.065 332 M CA 0.744 56.030 55.300 -0.023 0.000 1.122 332 M CB -1.115 31.456 32.600 -0.048 0.000 1.365 332 M HN 0.135 nan 8.290 nan 0.000 0.411 333 L N 0.441 121.753 121.223 0.149 0.000 2.017 333 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 333 L C 1.853 178.836 176.870 0.188 0.000 1.073 333 L CA 1.680 56.652 54.840 0.219 0.000 0.745 333 L CB -0.434 41.721 42.059 0.161 0.000 0.894 333 L HN 0.214 nan 8.230 nan 0.000 0.432 334 D N -0.507 119.962 120.400 0.115 0.000 2.149 334 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 334 D C 2.055 178.423 176.300 0.113 0.000 0.990 334 D CA 1.988 56.053 54.000 0.107 0.000 0.839 334 D CB -0.173 40.672 40.800 0.075 0.000 0.948 334 D HN 0.552 nan 8.370 nan 0.000 0.460 335 T N -4.028 110.598 114.554 0.119 0.000 3.060 335 T HA -0.035 4.315 4.350 -0.000 0.000 0.249 335 T C 0.585 175.437 174.700 0.253 0.000 1.079 335 T CA -0.496 61.684 62.100 0.134 0.000 1.013 335 T CB -0.077 68.816 68.868 0.042 0.000 0.975 335 T HN -0.002 nan 8.240 nan 0.000 0.518 336 W N 4.419 125.769 121.300 0.083 0.000 2.507 336 W HA 0.473 5.133 4.660 -0.000 0.000 0.334 336 W C -0.745 175.858 176.519 0.140 0.000 1.165 336 W CA -0.999 56.419 57.345 0.121 0.000 1.460 336 W CB -0.482 29.032 29.460 0.090 0.000 1.404 336 W HN 0.008 nan 8.180 nan 0.000 0.435 337 T N 4.378 119.206 114.554 0.457 0.000 2.799 337 T HA 0.275 4.625 4.350 -0.000 0.000 0.286 337 T C -0.103 174.686 174.700 0.149 0.000 0.973 337 T CA -0.549 61.674 62.100 0.204 0.000 1.035 337 T CB 1.739 70.653 68.868 0.077 0.000 0.932 337 T HN -0.014 nan 8.240 nan 0.000 0.469 338 V N 4.599 124.533 119.914 0.034 0.000 2.455 338 V HA 0.305 4.425 4.120 -0.000 0.000 0.273 338 V C -0.548 175.508 176.094 -0.063 0.000 1.045 338 V CA -0.308 62.086 62.300 0.156 0.000 0.976 338 V CB -0.325 31.623 31.823 0.208 0.000 0.993 338 V HN 0.709 nan 8.190 nan 0.000 0.475 339 F N 3.774 123.822 119.950 0.164 0.000 2.411 339 F HA 0.802 5.329 4.527 -0.000 0.000 0.352 339 F C 0.791 176.636 175.800 0.075 0.000 1.123 339 F CA 0.252 58.299 58.000 0.078 0.000 1.044 339 F CB 1.588 40.621 39.000 0.055 0.000 1.135 339 F HN 0.792 nan 8.300 nan 0.000 0.461 340 G N 2.383 111.336 108.800 0.255 0.000 2.353 340 G HA2 0.003 3.963 3.960 -0.000 0.000 0.615 340 G HA3 0.003 3.963 3.960 -0.000 0.000 0.615 340 G C -1.857 173.101 174.900 0.097 0.000 1.280 340 G CA -1.284 43.976 45.100 0.266 0.000 1.000 340 G HN 0.583 nan 8.290 nan 0.000 0.516 341 D N 1.095 121.559 120.400 0.107 0.000 2.339 341 D HA 0.408 5.048 4.640 -0.000 0.000 0.256 341 D C -0.167 176.178 176.300 0.074 0.000 1.214 341 D CA -1.665 52.328 54.000 -0.012 0.000 0.877 341 D CB 1.429 42.345 40.800 0.193 0.000 1.111 341 D HN 0.118 nan 8.370 nan 0.000 0.478 342 P HA -0.116 nan 4.420 nan 0.000 0.226 342 P C 0.766 178.134 177.300 0.114 0.000 1.153 342 P CA 0.619 63.836 63.100 0.194 0.000 0.777 342 P CB 0.197 32.065 31.700 0.279 0.000 0.794 343 S N -1.247 114.401 115.700 -0.088 0.000 2.575 343 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 343 S C 0.774 175.288 174.600 -0.142 0.000 0.966 343 S CA -0.566 57.372 58.200 -0.437 0.000 0.911 343 S CB -1.175 61.560 63.200 -0.775 0.000 0.780 343 S HN -0.009 nan 8.310 nan 0.000 0.514 344 L N 2.866 124.097 121.223 0.014 0.000 2.628 344 L HA 0.212 4.552 4.340 -0.000 0.000 0.274 344 L C -0.288 176.645 176.870 0.104 0.000 1.209 344 L CA 0.326 55.214 54.840 0.081 0.000 0.930 344 L CB -0.001 42.076 42.059 0.029 0.000 1.183 344 L HN 0.342 nan 8.230 nan 0.000 0.492 345 L N 7.168 128.496 121.223 0.175 0.000 2.407 345 L HA 0.208 4.548 4.340 -0.000 0.000 0.282 345 L C 0.160 177.220 176.870 0.317 0.000 1.110 345 L CA -0.704 54.261 54.840 0.208 0.000 0.863 345 L CB 0.478 42.665 42.059 0.214 0.000 1.207 345 L HN 0.581 nan 8.230 nan 0.000 0.454 346 V N 2.114 122.182 119.914 0.257 0.000 2.924 346 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 346 V C 0.262 176.616 176.094 0.433 0.000 1.073 346 V CA -0.595 61.903 62.300 0.329 0.000 1.098 346 V CB 0.804 32.646 31.823 0.032 0.000 1.000 346 V HN 0.741 nan 8.190 nan 0.000 0.484 347 R N 1.923 122.731 120.500 0.514 0.000 2.599 347 R HA 0.579 4.919 4.340 -0.000 0.000 0.295 347 R C 0.652 177.123 176.300 0.285 0.000 0.963 347 R CA 0.126 56.335 56.100 0.182 0.000 0.883 347 R CB 2.130 32.336 30.300 -0.157 0.000 1.171 347 R HN 0.985 nan 8.270 nan 0.000 0.450 348 T N -1.004 113.613 114.554 0.105 0.000 2.999 348 T HA 0.310 4.660 4.350 -0.000 0.000 0.247 348 T C 0.676 175.183 174.700 -0.321 0.000 1.012 348 T CA 0.046 62.199 62.100 0.088 0.000 1.048 348 T CB 0.336 69.418 68.868 0.355 0.000 1.020 348 T HN 0.231 nan 8.240 nan 0.000 0.478 349 L N 0.940 121.965 121.223 -0.330 0.000 2.257 349 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 349 L C -0.500 176.133 176.870 -0.395 0.000 1.033 349 L CA -1.826 52.770 54.840 -0.406 0.000 0.835 349 L CB 2.168 44.009 42.059 -0.364 0.000 1.398 349 L HN -0.166 nan 8.230 nan 0.000 0.429 350 V N 2.653 122.344 119.914 -0.371 0.000 2.599 350 V HA 0.074 4.194 4.120 -0.000 0.000 0.300 350 V C -1.721 174.185 176.094 -0.314 0.000 1.034 350 V CA -0.792 61.294 62.300 -0.357 0.000 1.115 350 V CB 0.118 31.769 31.823 -0.286 0.000 0.934 350 V HN 0.590 nan 8.190 nan 0.000 0.485 351 P HA 0.244 nan 4.420 nan 0.000 0.274 351 P C -0.341 176.820 177.300 -0.232 0.000 1.246 351 P CA -0.163 62.764 63.100 -0.287 0.000 0.795 351 P CB 0.958 32.490 31.700 -0.281 0.000 1.006 352 T N -2.061 112.355 114.554 -0.230 0.000 2.949 352 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 352 T C 0.015 174.612 174.700 -0.172 0.000 1.034 352 T CA -0.850 61.141 62.100 -0.182 0.000 1.018 352 T CB 1.402 70.167 68.868 -0.172 0.000 1.135 352 T HN 0.363 nan 8.240 nan 0.000 0.532 353 E N 0.337 120.461 120.200 -0.127 0.000 2.250 353 E HA 0.494 4.844 4.350 -0.000 0.000 0.265 353 E C -0.580 175.965 176.600 -0.092 0.000 1.033 353 E CA -0.752 55.586 56.400 -0.103 0.000 0.888 353 E CB 1.353 31.011 29.700 -0.071 0.000 1.151 353 E HN 0.531 nan 8.360 nan 0.000 0.412 354 M N 1.174 120.736 119.600 -0.064 0.000 2.508 354 M HA 0.211 4.691 4.480 -0.000 0.000 0.327 354 M C -0.478 175.823 176.300 0.001 0.000 1.160 354 M CA -0.586 54.699 55.300 -0.025 0.000 0.980 354 M CB 2.024 34.623 32.600 -0.002 0.000 1.693 354 M HN 0.325 nan 8.290 nan 0.000 0.452 355 Q N 2.291 122.103 119.800 0.020 0.000 2.398 355 Q HA 0.486 4.826 4.340 -0.000 0.000 0.251 355 Q C -1.779 174.237 176.000 0.027 0.000 0.999 355 Q CA -0.420 55.394 55.803 0.017 0.000 0.874 355 Q CB 1.010 29.757 28.738 0.015 0.000 1.215 355 Q HN 0.559 nan 8.270 nan 0.000 0.470 356 V N 3.797 123.726 119.914 0.025 0.000 2.384 356 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 356 V C -0.398 175.708 176.094 0.020 0.000 1.020 356 V CA -0.507 61.810 62.300 0.029 0.000 0.850 356 V CB 1.960 33.808 31.823 0.041 0.000 0.987 356 V HN 0.749 nan 8.190 nan 0.000 0.436 357 T N 4.621 119.179 114.554 0.007 0.000 2.833 357 T HA 0.786 5.136 4.350 -0.000 0.000 0.297 357 T C -0.148 174.536 174.700 -0.025 0.000 1.015 357 T CA -0.282 61.815 62.100 -0.004 0.000 0.963 357 T CB 1.462 70.323 68.868 -0.013 0.000 0.955 357 T HN 0.919 nan 8.240 nan 0.000 0.449 358 A N 4.309 127.125 122.820 -0.006 0.000 2.515 358 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 358 A C -2.798 174.797 177.584 0.018 0.000 1.094 358 A CA -1.843 50.170 52.037 -0.039 0.000 0.718 358 A CB 0.472 19.508 19.000 0.059 0.000 1.307 358 A HN 0.576 nan 8.150 nan 0.000 0.408 359 P HA 0.357 nan 4.420 nan 0.000 0.269 359 P C 0.675 178.085 177.300 0.184 0.000 1.209 359 P CA 0.385 63.537 63.100 0.087 0.000 0.776 359 P CB 0.923 32.684 31.700 0.101 0.000 0.876 360 A N 2.525 125.416 122.820 0.118 0.000 2.123 360 A HA 0.020 4.339 4.320 -0.000 0.000 0.214 360 A C 0.642 178.285 177.584 0.098 0.000 1.152 360 A CA 0.968 53.064 52.037 0.099 0.000 0.728 360 A CB -0.496 18.540 19.000 0.060 0.000 0.814 360 A HN 0.673 nan 8.150 nan 0.000 0.464 361 N N -1.807 116.964 118.700 0.119 0.000 2.380 361 N HA 0.683 5.423 4.740 -0.000 0.000 0.290 361 N C -1.516 174.081 175.510 0.144 0.000 1.236 361 N CA -0.567 52.537 53.050 0.090 0.000 0.780 361 N CB 2.190 40.713 38.487 0.061 0.000 1.438 361 N HN 0.211 nan 8.380 nan 0.000 0.491 362 I N 0.092 120.702 120.570 0.066 0.000 2.722 362 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 362 I C -0.674 175.464 176.117 0.035 0.000 1.161 362 I CA -0.439 60.905 61.300 0.074 0.000 1.032 362 I CB 2.034 39.974 38.000 -0.099 0.000 1.244 362 I HN 0.477 nan 8.210 nan 0.000 0.421 363 S N 4.603 120.336 115.700 0.054 0.000 2.549 363 S HA 0.323 4.793 4.470 -0.000 0.000 0.279 363 S C 1.205 175.812 174.600 0.012 0.000 1.321 363 S CA 0.322 58.541 58.200 0.032 0.000 1.054 363 S CB 1.440 64.663 63.200 0.039 0.000 0.899 363 S HN 0.765 nan 8.310 nan 0.000 0.497 364 A N 3.949 126.772 122.820 0.004 0.000 2.225 364 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 364 A C 1.755 179.339 177.584 -0.000 0.000 1.164 364 A CA 1.340 53.375 52.037 -0.004 0.000 0.710 364 A CB -0.338 18.660 19.000 -0.003 0.000 0.780 364 A HN 0.747 nan 8.150 nan 0.000 0.473 365 S N -0.859 114.846 115.700 0.008 0.000 2.603 365 S HA 0.495 4.965 4.470 -0.000 0.000 0.232 365 S C 0.802 175.412 174.600 0.016 0.000 1.016 365 S CA 0.080 58.286 58.200 0.010 0.000 0.976 365 S CB 0.173 63.379 63.200 0.011 0.000 0.921 365 S HN 0.726 nan 8.310 nan 0.000 0.516 366 A N 1.502 124.336 122.820 0.023 0.000 2.520 366 A HA 0.214 4.534 4.320 -0.000 0.000 0.235 366 A C 0.919 178.523 177.584 0.034 0.000 1.065 366 A CA 0.168 52.229 52.037 0.040 0.000 0.764 366 A CB 0.257 19.297 19.000 0.067 0.000 1.002 366 A HN 0.449 nan 8.150 nan 0.000 0.502 367 Q N -0.396 119.430 119.800 0.042 0.000 2.353 367 Q HA 0.109 4.449 4.340 -0.000 0.000 0.240 367 Q C 0.362 176.393 176.000 0.052 0.000 0.868 367 Q CA 0.996 56.820 55.803 0.035 0.000 0.944 367 Q CB 0.591 29.345 28.738 0.027 0.000 1.104 367 Q HN 0.966 nan 8.270 nan 0.000 0.531 368 T N -2.418 112.182 114.554 0.078 0.000 2.865 368 T HA 0.649 4.999 4.350 -0.000 0.000 0.294 368 T C -1.387 173.439 174.700 0.210 0.000 1.119 368 T CA -0.726 61.438 62.100 0.107 0.000 1.007 368 T CB 2.087 70.994 68.868 0.065 0.000 1.225 368 T HN 0.025 nan 8.240 nan 0.000 0.515 369 F N 0.500 120.450 119.950 -0.001 0.000 2.588 369 F HA 0.505 5.032 4.527 -0.000 0.000 0.318 369 F C -1.212 174.589 175.800 0.001 0.000 1.155 369 F CA -0.771 57.230 58.000 0.000 0.000 0.967 369 F CB 1.914 40.914 39.000 0.001 0.000 1.236 369 F HN 0.785 nan 8.300 nan 0.000 0.455 370 E N 5.055 124.965 120.200 -0.483 0.000 2.166 370 E HA 0.635 4.985 4.350 -0.000 0.000 0.275 370 E C -1.319 174.975 176.600 -0.509 0.000 0.941 370 E CA -0.992 55.194 56.400 -0.357 0.000 0.784 370 E CB 2.766 32.333 29.700 -0.221 0.000 1.115 370 E HN 0.337 nan 8.360 nan 0.000 0.399 371 V N 1.672 121.424 119.914 -0.270 0.000 2.604 371 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 371 V C -0.332 175.706 176.094 -0.094 0.000 1.043 371 V CA -0.875 61.314 62.300 -0.185 0.000 0.888 371 V CB 1.768 33.556 31.823 -0.058 0.000 0.995 371 V HN 0.797 nan 8.190 nan 0.000 0.429 372 A N 3.003 125.780 122.820 -0.072 0.000 2.292 372 A HA 0.753 5.073 4.320 -0.000 0.000 0.319 372 A C -0.493 177.087 177.584 -0.007 0.000 1.206 372 A CA -0.373 51.641 52.037 -0.039 0.000 0.835 372 A CB 0.998 19.975 19.000 -0.039 0.000 1.164 372 A HN 1.042 nan 8.150 nan 0.000 0.505 373 C N 3.164 122.469 119.300 0.009 0.000 2.701 373 C HA 0.515 4.975 4.460 -0.000 0.000 0.336 373 C C 0.315 175.335 174.990 0.050 0.000 1.123 373 C CA -0.440 58.602 59.018 0.040 0.000 1.326 373 C CB 1.276 29.053 27.740 0.062 0.000 1.833 373 C HN 0.960 nan 8.230 nan 0.000 0.473 374 D N 2.051 122.491 120.400 0.068 0.000 2.338 374 D HA -0.008 4.632 4.640 -0.000 0.000 0.239 374 D C -0.226 176.160 176.300 0.144 0.000 1.095 374 D CA 0.297 54.341 54.000 0.074 0.000 0.888 374 D CB -0.128 40.706 40.800 0.057 0.000 0.899 374 D HN 0.583 nan 8.370 nan 0.000 0.525 375 Y N 1.259 121.563 120.300 0.007 0.000 2.402 375 Y HA 0.306 4.856 4.550 -0.000 0.000 0.325 375 Y C -0.821 175.092 175.900 0.022 0.000 1.009 375 Y CA -1.554 56.555 58.100 0.016 0.000 1.278 375 Y CB 0.440 38.912 38.460 0.020 0.000 1.105 375 Y HN -0.258 nan 8.280 nan 0.000 0.476 376 N N 3.487 121.943 118.700 -0.407 0.000 2.497 376 N HA 0.369 5.109 4.740 -0.000 0.000 0.268 376 N C 0.982 176.148 175.510 -0.573 0.000 1.171 376 N CA 1.406 54.243 53.050 -0.355 0.000 0.948 376 N CB 1.376 39.732 38.487 -0.218 0.000 1.069 376 N HN 1.055 nan 8.380 nan 0.000 0.460 377 G N -0.225 108.399 108.800 -0.293 0.000 2.218 377 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 377 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 377 G C 0.246 175.132 174.900 -0.023 0.000 0.994 377 G CA 0.046 45.030 45.100 -0.193 0.000 0.637 377 G HN 0.881 nan 8.290 nan 0.000 0.505 378 A N 0.847 123.688 122.820 0.035 0.000 2.406 378 A HA 0.611 4.930 4.320 -0.000 0.000 0.243 378 A C 0.390 178.034 177.584 0.100 0.000 1.082 378 A CA 0.343 52.498 52.037 0.196 0.000 0.786 378 A CB 0.215 19.370 19.000 0.257 0.000 1.029 378 A HN 0.664 nan 8.150 nan 0.000 0.495 379 I N 1.098 121.727 120.570 0.098 0.000 2.362 379 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 379 I C 0.467 176.612 176.117 0.047 0.000 0.994 379 I CA -0.195 61.138 61.300 0.055 0.000 1.158 379 I CB 0.663 38.685 38.000 0.037 0.000 1.315 379 I HN 0.664 nan 8.210 nan 0.000 0.451 380 A N 5.289 128.135 122.820 0.043 0.000 2.288 380 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 380 A C -0.120 177.486 177.584 0.036 0.000 1.217 380 A CA -0.322 51.746 52.037 0.051 0.000 0.840 380 A CB 0.735 19.776 19.000 0.070 0.000 1.179 380 A HN 0.688 nan 8.150 nan 0.000 0.504 381 T N 2.778 117.344 114.554 0.020 0.000 2.916 381 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 381 T C -0.658 174.036 174.700 -0.010 0.000 1.031 381 T CA -0.305 61.789 62.100 -0.009 0.000 0.993 381 T CB 1.067 69.895 68.868 -0.067 0.000 1.045 381 T HN 0.488 nan 8.240 nan 0.000 0.454 382 L N 3.071 124.281 121.223 -0.022 0.000 2.307 382 L HA 0.766 5.106 4.340 -0.000 0.000 0.284 382 L C 0.268 177.101 176.870 -0.062 0.000 1.023 382 L CA -0.493 54.313 54.840 -0.057 0.000 0.810 382 L CB 1.563 43.562 42.059 -0.100 0.000 1.231 382 L HN 0.852 nan 8.230 nan 0.000 0.423 383 S N 0.435 116.097 115.700 -0.063 0.000 2.638 383 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 383 S C -1.464 173.110 174.600 -0.043 0.000 1.157 383 S CA -0.938 57.231 58.200 -0.052 0.000 0.826 383 S CB 2.526 65.694 63.200 -0.054 0.000 1.139 383 S HN 0.569 nan 8.310 nan 0.000 0.474 384 D N 0.065 120.446 120.400 -0.031 0.000 2.476 384 D HA 0.339 4.979 4.640 -0.000 0.000 0.251 384 D C -1.115 175.181 176.300 -0.007 0.000 1.291 384 D CA -0.106 53.881 54.000 -0.021 0.000 0.939 384 D CB 0.440 41.225 40.800 -0.025 0.000 1.221 384 D HN 0.532 nan 8.370 nan 0.000 0.567 385 D N 3.719 124.122 120.400 0.005 0.000 2.740 385 D HA -0.176 4.464 4.640 -0.000 0.000 0.231 385 D C 1.068 177.379 176.300 0.019 0.000 1.194 385 D CA 1.666 55.677 54.000 0.018 0.000 0.673 385 D CB -0.847 39.963 40.800 0.017 0.000 0.995 385 D HN 1.002 nan 8.370 nan 0.000 0.411 386 G N 0.636 109.445 108.800 0.015 0.000 2.179 386 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 386 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 386 G C -0.043 174.850 174.900 -0.010 0.000 0.977 386 G CA 0.389 45.493 45.100 0.007 0.000 0.641 386 G HN 0.598 nan 8.290 nan 0.000 0.533 387 D N 0.336 120.728 120.400 -0.013 0.000 2.392 387 D HA 0.498 5.138 4.640 -0.000 0.000 0.228 387 D C 0.678 176.959 176.300 -0.032 0.000 1.074 387 D CA -0.609 53.381 54.000 -0.018 0.000 0.838 387 D CB 0.358 41.152 40.800 -0.010 0.000 1.067 387 D HN 0.259 nan 8.370 nan 0.000 0.511 388 M N 4.859 124.435 119.600 -0.039 0.000 2.184 388 M HA 0.101 4.581 4.480 -0.000 0.000 0.351 388 M C -0.384 175.895 176.300 -0.035 0.000 1.395 388 M CA -0.187 55.084 55.300 -0.048 0.000 1.117 388 M CB 1.113 33.680 32.600 -0.056 0.000 1.708 388 M HN 0.298 nan 8.290 nan 0.000 0.468 389 V N 4.081 123.972 119.914 -0.038 0.000 3.307 389 V HA 0.379 4.499 4.120 -0.000 0.000 0.253 389 V C 0.838 176.918 176.094 -0.022 0.000 1.149 389 V CA 0.859 63.139 62.300 -0.032 0.000 1.112 389 V CB 0.258 32.054 31.823 -0.046 0.000 0.777 389 V HN 1.022 nan 8.190 nan 0.000 0.464 390 G N -1.285 107.503 108.800 -0.021 0.000 2.473 390 G HA2 0.483 4.443 3.960 -0.000 0.000 0.298 390 G HA3 0.483 4.443 3.960 -0.000 0.000 0.298 390 G C -1.230 173.671 174.900 0.001 0.000 1.575 390 G CA 0.236 45.334 45.100 -0.003 0.000 0.846 390 G HN -0.042 nan 8.290 nan 0.000 0.585 391 T N -1.193 113.365 114.554 0.007 0.000 2.894 391 T HA 0.965 5.315 4.350 -0.000 0.000 0.309 391 T C -0.779 173.932 174.700 0.017 0.000 1.208 391 T CA 0.657 62.761 62.100 0.007 0.000 1.016 391 T CB 1.594 70.453 68.868 -0.014 0.000 1.192 391 T HN 2.323 nan 8.240 nan 0.000 0.491 392 A N 2.950 125.783 122.820 0.022 0.000 2.610 392 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 392 A C -1.615 175.981 177.584 0.020 0.000 1.086 392 A CA -0.745 51.305 52.037 0.021 0.000 0.677 392 A CB 1.062 20.077 19.000 0.026 0.000 1.278 392 A HN 0.832 nan 8.150 nan 0.000 0.414 393 I N 1.055 121.633 120.570 0.013 0.000 2.392 393 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 393 I C -0.202 175.915 176.117 -0.001 0.000 0.985 393 I CA -0.979 60.326 61.300 0.009 0.000 1.221 393 I CB 1.830 39.832 38.000 0.004 0.000 1.366 393 I HN 0.360 nan 8.210 nan 0.000 0.467 394 V N 6.861 126.772 119.914 -0.005 0.000 2.521 394 V HA 0.141 4.261 4.120 -0.000 0.000 0.286 394 V C 0.128 176.195 176.094 -0.045 0.000 1.034 394 V CA 0.079 62.368 62.300 -0.019 0.000 1.045 394 V CB 0.330 32.146 31.823 -0.011 0.000 0.974 394 V HN 0.676 nan 8.190 nan 0.000 0.480 395 K N 3.160 123.537 120.400 -0.038 0.000 2.468 395 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 395 K C -0.496 176.081 176.600 -0.037 0.000 0.932 395 K CA -0.913 55.348 56.287 -0.043 0.000 0.794 395 K CB 1.790 34.271 32.500 -0.032 0.000 1.241 395 K HN 0.614 nan 8.250 nan 0.000 0.428 396 D N 1.433 121.809 120.400 -0.040 0.000 2.737 396 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 396 D C 0.738 177.022 176.300 -0.028 0.000 1.155 396 D CA 1.920 55.901 54.000 -0.031 0.000 0.667 396 D CB -0.820 39.965 40.800 -0.025 0.000 1.060 396 D HN 1.113 nan 8.370 nan 0.000 0.427 397 G N -0.108 108.675 108.800 -0.030 0.000 2.179 397 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 397 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 397 G C 0.202 175.089 174.900 -0.021 0.000 0.977 397 G CA 1.032 46.120 45.100 -0.020 0.000 0.641 397 G HN 0.753 nan 8.290 nan 0.000 0.533 398 K N -1.462 118.923 120.400 -0.026 0.000 2.556 398 K HA 0.822 5.142 4.320 -0.000 0.000 0.274 398 K C -0.845 175.740 176.600 -0.025 0.000 0.966 398 K CA -0.537 55.732 56.287 -0.030 0.000 0.865 398 K CB 1.783 34.258 32.500 -0.041 0.000 1.444 398 K HN 1.191 nan 8.250 nan 0.000 0.433 399 A N 2.422 125.227 122.820 -0.025 0.000 2.330 399 A HA 0.595 4.915 4.320 -0.000 0.000 0.313 399 A C -0.843 176.731 177.584 -0.015 0.000 1.124 399 A CA -0.912 51.120 52.037 -0.009 0.000 0.774 399 A CB 0.608 19.615 19.000 0.013 0.000 1.198 399 A HN 0.587 nan 8.150 nan 0.000 0.465 400 I N 4.206 124.773 120.570 -0.004 0.000 2.337 400 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 400 I C -0.210 175.926 176.117 0.032 0.000 1.041 400 I CA -0.378 60.923 61.300 0.002 0.000 1.199 400 I CB 0.448 38.446 38.000 -0.004 0.000 1.370 400 I HN 0.510 nan 8.210 nan 0.000 0.470 401 I N 6.314 126.926 120.570 0.070 0.000 2.396 401 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 401 I C 0.639 176.806 176.117 0.083 0.000 1.056 401 I CA -0.396 60.958 61.300 0.090 0.000 1.365 401 I CB 0.456 38.548 38.000 0.154 0.000 1.407 401 I HN 0.324 nan 8.210 nan 0.000 0.509 402 K N 6.615 127.045 120.400 0.050 0.000 2.248 402 K HA 0.402 4.721 4.320 -0.000 0.000 0.281 402 K C -0.848 175.770 176.600 0.031 0.000 1.054 402 K CA -0.888 55.423 56.287 0.039 0.000 0.903 402 K CB 1.238 33.752 32.500 0.024 0.000 1.077 402 K HN 0.312 nan 8.250 nan 0.000 0.474 403 L N 3.106 124.347 121.223 0.030 0.000 2.416 403 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 403 L C 1.440 178.314 176.870 0.006 0.000 1.161 403 L CA 0.533 55.381 54.840 0.012 0.000 0.845 403 L CB 0.237 42.299 42.059 0.005 0.000 1.119 403 L HN 0.694 nan 8.230 nan 0.000 0.464 404 N N 1.390 120.089 118.700 -0.001 0.000 2.270 404 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 404 N C -0.315 175.193 175.510 -0.004 0.000 1.117 404 N CA -0.204 52.845 53.050 -0.002 0.000 0.845 404 N CB 0.585 39.070 38.487 -0.004 0.000 0.980 404 N HN 0.797 nan 8.380 nan 0.000 0.486 405 E N -0.922 119.275 120.200 -0.006 0.000 2.432 405 E HA 0.166 4.516 4.350 -0.000 0.000 0.279 405 E C -1.636 174.959 176.600 -0.008 0.000 1.099 405 E CA -1.068 55.329 56.400 -0.006 0.000 0.859 405 E CB 0.759 30.454 29.700 -0.008 0.000 1.402 405 E HN -0.074 nan 8.360 nan 0.000 0.451 406 S N 0.229 115.924 115.700 -0.007 0.000 2.548 406 S HA 0.281 4.750 4.470 -0.000 0.000 0.277 406 S C 0.850 175.441 174.600 -0.014 0.000 1.315 406 S CA -0.561 57.634 58.200 -0.008 0.000 1.050 406 S CB 0.060 63.257 63.200 -0.005 0.000 0.918 406 S HN 0.559 nan 8.310 nan 0.000 0.497 407 I N 2.360 122.918 120.570 -0.019 0.000 3.974 407 I HA 0.426 4.595 4.170 -0.000 0.000 0.334 407 I C 1.573 177.677 176.117 -0.022 0.000 1.437 407 I CA -0.274 61.010 61.300 -0.028 0.000 1.113 407 I CB -0.265 37.707 38.000 -0.047 0.000 1.063 407 I HN 0.591 nan 8.210 nan 0.000 0.400 408 A N 2.405 125.217 122.820 -0.014 0.000 2.131 408 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 408 A C 1.891 179.470 177.584 -0.009 0.000 1.158 408 A CA 2.034 54.066 52.037 -0.009 0.000 0.665 408 A CB -0.615 18.382 19.000 -0.005 0.000 0.795 408 A HN 0.752 nan 8.150 nan 0.000 0.460 409 D N -0.929 119.465 120.400 -0.010 0.000 2.349 409 D HA 0.023 4.663 4.640 -0.000 0.000 0.214 409 D C -0.193 176.100 176.300 -0.011 0.000 1.063 409 D CA 0.039 54.034 54.000 -0.009 0.000 0.847 409 D CB 0.038 40.834 40.800 -0.007 0.000 0.933 409 D HN 0.303 nan 8.370 nan 0.000 0.513 410 E N 0.262 120.452 120.200 -0.017 0.000 2.227 410 E HA 0.256 4.606 4.350 -0.000 0.000 0.268 410 E C 0.862 177.450 176.600 -0.021 0.000 0.990 410 E CA -0.216 56.171 56.400 -0.021 0.000 0.856 410 E CB 1.961 31.641 29.700 -0.032 0.000 1.159 410 E HN 0.150 nan 8.360 nan 0.000 0.401 411 T N -2.283 112.259 114.554 -0.019 0.000 2.978 411 T HA 0.227 4.577 4.350 -0.000 0.000 0.248 411 T C 0.461 175.148 174.700 -0.022 0.000 1.018 411 T CA 0.004 62.095 62.100 -0.016 0.000 1.026 411 T CB 0.308 69.170 68.868 -0.009 0.000 1.032 411 T HN 0.319 nan 8.240 nan 0.000 0.485 412 N N -0.100 118.584 118.700 -0.027 0.000 2.331 412 N HA 0.665 5.405 4.740 -0.000 0.000 0.280 412 N C -2.074 173.406 175.510 -0.049 0.000 1.155 412 N CA -0.786 52.243 53.050 -0.034 0.000 0.822 412 N CB 2.573 41.049 38.487 -0.018 0.000 1.619 412 N HN 0.060 nan 8.380 nan 0.000 0.476 413 L N 0.817 121.997 121.223 -0.071 0.000 2.388 413 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 413 L C -0.552 176.275 176.870 -0.072 0.000 0.998 413 L CA -0.679 54.107 54.840 -0.090 0.000 0.817 413 L CB 2.452 44.415 42.059 -0.159 0.000 1.338 413 L HN 0.459 nan 8.230 nan 0.000 0.414 414 T N 2.901 117.424 114.554 -0.051 0.000 2.767 414 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 414 T C -0.625 174.061 174.700 -0.022 0.000 0.973 414 T CA -0.298 61.791 62.100 -0.019 0.000 0.996 414 T CB 1.381 70.254 68.868 0.009 0.000 0.927 414 T HN 0.204 nan 8.240 nan 0.000 0.456 415 L N 4.083 125.310 121.223 0.006 0.000 2.282 415 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 415 L C -0.339 176.564 176.870 0.055 0.000 1.033 415 L CA 0.201 55.063 54.840 0.037 0.000 0.807 415 L CB 1.194 43.311 42.059 0.096 0.000 1.209 415 L HN 0.580 nan 8.230 nan 0.000 0.423 416 T N 4.624 119.204 114.554 0.044 0.000 2.848 416 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 416 T C -1.013 173.718 174.700 0.051 0.000 0.995 416 T CA -0.431 61.702 62.100 0.056 0.000 0.970 416 T CB 1.586 70.464 68.868 0.017 0.000 0.976 416 T HN 0.341 nan 8.240 nan 0.000 0.441 417 V N 3.983 123.943 119.914 0.076 0.000 2.483 417 V HA 0.689 4.809 4.120 -0.000 0.000 0.297 417 V C -0.012 176.135 176.094 0.089 0.000 1.027 417 V CA -0.908 61.438 62.300 0.076 0.000 0.855 417 V CB 1.444 33.314 31.823 0.080 0.000 0.995 417 V HN 0.818 nan 8.190 nan 0.000 0.424 418 V N 1.635 121.604 119.914 0.092 0.000 2.919 418 V HA 1.135 5.255 4.120 -0.000 0.000 0.316 418 V C 0.135 176.310 176.094 0.134 0.000 1.077 418 V CA -0.331 62.033 62.300 0.108 0.000 0.977 418 V CB 1.803 33.697 31.823 0.118 0.000 1.039 418 V HN 1.104 nan 8.190 nan 0.000 0.441 419 G N 0.632 109.503 108.800 0.119 0.000 2.720 419 G HA2 0.468 4.427 3.960 -0.000 0.000 0.295 419 G HA3 0.468 4.427 3.960 -0.000 0.000 0.295 419 G C -1.818 173.157 174.900 0.125 0.000 1.437 419 G CA -0.844 44.374 45.100 0.196 0.000 0.886 419 G HN 1.181 nan 8.290 nan 0.000 0.509 420 Y N 1.446 121.825 120.300 0.133 0.000 2.729 420 Y HA 0.079 4.629 4.550 -0.000 0.000 0.331 420 Y C 1.347 177.207 175.900 -0.068 0.000 1.208 420 Y CA 1.164 59.310 58.100 0.076 0.000 1.521 420 Y CB -0.244 38.324 38.460 0.181 0.000 1.233 420 Y HN 0.834 nan 8.280 nan 0.000 0.539 421 N N 2.802 121.142 118.700 -0.600 0.000 2.735 421 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 421 N C -1.133 174.128 175.510 -0.415 0.000 1.083 421 N CA 0.532 53.227 53.050 -0.592 0.000 0.703 421 N CB -0.317 37.698 38.487 -0.787 0.000 1.005 421 N HN 0.402 nan 8.380 nan 0.000 0.550 422 K N 0.184 120.391 120.400 -0.322 0.000 2.340 422 K HA 0.501 4.821 4.320 -0.000 0.000 0.244 422 K C -0.172 176.314 176.600 -0.190 0.000 0.973 422 K CA -0.702 55.416 56.287 -0.283 0.000 0.828 422 K CB 1.979 34.289 32.500 -0.317 0.000 1.226 422 K HN -0.133 nan 8.250 nan 0.000 0.437 423 V N 2.040 121.858 119.914 -0.159 0.000 2.488 423 V HA 0.092 4.211 4.120 -0.000 0.000 0.277 423 V C 0.312 176.367 176.094 -0.066 0.000 1.046 423 V CA -0.264 61.964 62.300 -0.119 0.000 0.986 423 V CB 1.021 32.780 31.823 -0.107 0.000 0.989 423 V HN 0.670 nan 8.190 nan 0.000 0.475 424 T N 5.261 119.793 114.554 -0.038 0.000 2.902 424 T HA 0.240 4.590 4.350 -0.000 0.000 0.301 424 T C 0.008 174.726 174.700 0.031 0.000 1.012 424 T CA 0.005 62.123 62.100 0.030 0.000 1.151 424 T CB 0.705 69.629 68.868 0.092 0.000 0.946 424 T HN 0.407 nan 8.240 nan 0.000 0.542 425 V N 5.499 125.445 119.914 0.053 0.000 2.435 425 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 425 V C 0.081 176.221 176.094 0.075 0.000 1.030 425 V CA -0.673 61.656 62.300 0.049 0.000 0.881 425 V CB 1.325 33.174 31.823 0.043 0.000 0.983 425 V HN 0.748 nan 8.190 nan 0.000 0.445 426 I N 5.185 125.795 120.570 0.067 0.000 2.478 426 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 426 I C -0.353 175.800 176.117 0.059 0.000 1.042 426 I CA -0.528 60.819 61.300 0.078 0.000 1.067 426 I CB 1.838 39.893 38.000 0.092 0.000 1.233 426 I HN 0.541 nan 8.210 nan 0.000 0.431 427 K N 3.914 124.350 120.400 0.060 0.000 2.443 427 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 427 K C -1.590 175.036 176.600 0.043 0.000 0.972 427 K CA -1.029 55.290 56.287 0.053 0.000 0.833 427 K CB 2.255 34.796 32.500 0.068 0.000 1.317 427 K HN 0.358 nan 8.250 nan 0.000 0.441 428 D N 0.469 120.890 120.400 0.034 0.000 2.193 428 D HA 0.359 4.998 4.640 -0.000 0.000 0.249 428 D C -1.179 175.129 176.300 0.014 0.000 1.034 428 D CA -0.311 53.699 54.000 0.017 0.000 0.902 428 D CB 1.683 42.491 40.800 0.014 0.000 1.182 428 D HN -0.017 nan 8.370 nan 0.000 0.436 429 V N 2.358 122.258 119.914 -0.024 0.000 2.409 429 V HA 0.237 4.356 4.120 -0.000 0.000 0.290 429 V C -0.060 176.003 176.094 -0.052 0.000 1.017 429 V CA -0.974 61.297 62.300 -0.048 0.000 0.841 429 V CB 1.372 33.078 31.823 -0.195 0.000 1.003 429 V HN 0.392 nan 8.190 nan 0.000 0.426 430 K N 3.620 124.010 120.400 -0.016 0.000 2.322 430 K HA 0.485 4.805 4.320 -0.000 0.000 0.283 430 K C -0.696 175.890 176.600 -0.023 0.000 1.042 430 K CA -0.354 55.925 56.287 -0.014 0.000 0.958 430 K CB 1.305 33.808 32.500 0.004 0.000 0.984 430 K HN 0.483 nan 8.250 nan 0.000 0.473 431 V N 4.878 124.774 119.914 -0.030 0.000 2.385 431 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 431 V C 0.327 176.415 176.094 -0.010 0.000 1.043 431 V CA -0.228 62.054 62.300 -0.030 0.000 0.906 431 V CB 0.853 32.653 31.823 -0.038 0.000 0.995 431 V HN 0.868 nan 8.190 nan 0.000 0.467 432 E N 0.000 120.200 120.200 0.001 0.000 2.725 432 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 432 E CA 0.000 56.404 56.400 0.007 0.000 0.976 432 E CB 0.000 29.709 29.700 0.016 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440