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 2bwg_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRIDADLKLD FKDVLLRPKR SSLKSRAEVD LERTFTFRNS KQTYSGIPII DATA SEQUENCE VANMDTVGTF EMAAVMSQHS MFTAIHKHYS LDDWKLFATN HPECLQNVAV DATA SEQUENCE SSGSGQNDLE KMTSILEAVP QVKFICLDVA NGYSEHFVEF VKLVRAKFPE DATA SEQUENCE HTIMAGNVVT GEMVEELILS GADIIKVGVG PGSVCTTRTK TGVGYPQLSA DATA SEQUENCE VIECADSAHG LKGHIISDGG CTCPGDVAKA FGAGADFVML GGMFSGHTEC DATA SEQUENCE AGEVIXXXXR KLKLFYGMSS DTAMNKHXXX XAEYRASEGK TVEVPYKGDV DATA SEQUENCE ENTILDILGG LRSTCTYVGA AKLKELSRRA TFIRVT 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 R N 1.278 121.772 120.500 -0.010 0.000 2.410 3 R HA 0.775 5.115 4.340 -0.000 0.000 0.288 3 R C 0.066 176.358 176.300 -0.013 0.000 1.051 3 R CA -0.263 55.831 56.100 -0.009 0.000 1.021 3 R CB 0.677 30.974 30.300 -0.005 0.000 1.032 3 R HN 0.446 nan 8.270 nan 0.000 0.481 4 I N 2.085 122.646 120.570 -0.015 0.000 2.336 4 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 4 I C -0.082 176.024 176.117 -0.019 0.000 0.991 4 I CA -0.770 60.517 61.300 -0.022 0.000 1.227 4 I CB 1.966 39.951 38.000 -0.025 0.000 1.366 4 I HN 0.681 nan 8.210 nan 0.000 0.466 5 D N 5.051 125.437 120.400 -0.023 0.000 2.401 5 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 5 D C 0.863 177.148 176.300 -0.026 0.000 1.192 5 D CA 0.160 54.150 54.000 -0.018 0.000 0.885 5 D CB 1.690 42.480 40.800 -0.018 0.000 1.147 5 D HN 0.725 nan 8.370 nan 0.000 0.478 6 A N 4.243 127.053 122.820 -0.016 0.000 1.933 6 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 6 A C 1.072 178.643 177.584 -0.022 0.000 1.175 6 A CA 0.736 52.763 52.037 -0.017 0.000 0.628 6 A CB -0.120 18.875 19.000 -0.009 0.000 0.814 6 A HN 0.619 nan 8.150 nan 0.000 0.444 7 D N 0.095 120.484 120.400 -0.019 0.000 2.434 7 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 7 D C -0.255 176.016 176.300 -0.049 0.000 1.185 7 D CA -0.189 53.798 54.000 -0.023 0.000 0.886 7 D CB 0.266 41.061 40.800 -0.008 0.000 1.148 7 D HN 0.126 nan 8.370 nan 0.000 0.483 8 L N 4.439 125.632 121.223 -0.051 0.000 2.367 8 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 8 L C -0.363 176.451 176.870 -0.094 0.000 1.129 8 L CA 0.070 54.866 54.840 -0.074 0.000 0.839 8 L CB 0.473 42.497 42.059 -0.059 0.000 1.133 8 L HN 0.197 nan 8.230 nan 0.000 0.453 9 K N 6.661 126.974 120.400 -0.146 0.000 2.213 9 K HA 0.459 4.778 4.320 -0.000 0.000 0.270 9 K C -0.836 175.666 176.600 -0.164 0.000 1.002 9 K CA -0.399 55.781 56.287 -0.179 0.000 0.868 9 K CB 1.424 33.715 32.500 -0.349 0.000 1.093 9 K HN 0.611 nan 8.250 nan 0.000 0.454 10 L N 1.505 122.643 121.223 -0.142 0.000 2.360 10 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 10 L C 0.775 177.529 176.870 -0.193 0.000 1.057 10 L CA -0.566 54.188 54.840 -0.143 0.000 0.803 10 L CB 1.027 43.011 42.059 -0.126 0.000 1.207 10 L HN 0.539 nan 8.230 nan 0.000 0.445 11 D N -0.027 120.255 120.400 -0.197 0.000 2.588 11 D HA 0.239 4.879 4.640 -0.000 0.000 0.268 11 D C 0.727 176.903 176.300 -0.207 0.000 1.176 11 D CA -0.403 53.407 54.000 -0.316 0.000 1.080 11 D CB 1.400 42.036 40.800 -0.275 0.000 1.186 11 D HN 0.226 nan 8.370 nan 0.000 0.619 12 F N 0.254 120.184 119.950 -0.032 0.000 2.234 12 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 12 F C 2.510 178.314 175.800 0.008 0.000 1.087 12 F CA 0.866 58.859 58.000 -0.012 0.000 1.340 12 F CB -0.922 38.086 39.000 0.013 0.000 1.031 12 F HN 0.233 nan 8.300 nan 0.000 0.500 13 K N -0.652 119.847 120.400 0.166 0.000 2.365 13 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 13 K C 1.079 177.720 176.600 0.068 0.000 1.045 13 K CA 1.499 57.850 56.287 0.107 0.000 0.962 13 K CB -1.087 31.455 32.500 0.070 0.000 0.759 13 K HN 0.322 nan 8.250 nan 0.000 0.469 14 D N 1.000 121.424 120.400 0.040 0.000 2.347 14 D HA 0.051 4.690 4.640 -0.000 0.000 0.213 14 D C 0.984 177.311 176.300 0.045 0.000 0.985 14 D CA 0.943 54.955 54.000 0.020 0.000 0.879 14 D CB 0.447 41.234 40.800 -0.022 0.000 0.919 14 D HN 0.515 nan 8.370 nan 0.000 0.526 15 V N -2.115 117.850 119.914 0.086 0.000 3.074 15 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 15 V C -0.681 175.536 176.094 0.205 0.000 1.117 15 V CA -1.057 61.331 62.300 0.146 0.000 1.014 15 V CB 2.521 34.425 31.823 0.134 0.000 1.057 15 V HN -0.176 nan 8.190 nan 0.000 0.438 16 L N 1.300 122.665 121.223 0.237 0.000 2.350 16 L HA 0.610 4.950 4.340 -0.000 0.000 0.260 16 L C -0.898 176.101 176.870 0.216 0.000 1.015 16 L CA -0.749 54.213 54.840 0.203 0.000 0.821 16 L CB 2.340 44.468 42.059 0.115 0.000 1.370 16 L HN 0.561 nan 8.230 nan 0.000 0.416 17 L N 1.965 123.250 121.223 0.102 0.000 2.305 17 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 17 L C 0.309 177.167 176.870 -0.020 0.000 1.085 17 L CA -0.201 54.602 54.840 -0.062 0.000 0.813 17 L CB 0.966 42.960 42.059 -0.108 0.000 1.157 17 L HN 0.500 nan 8.230 nan 0.000 0.436 18 R N 4.860 125.332 120.500 -0.046 0.000 2.438 18 R HA 0.300 4.640 4.340 -0.000 0.000 0.287 18 R C -2.338 173.954 176.300 -0.013 0.000 1.077 18 R CA -1.385 54.705 56.100 -0.017 0.000 1.034 18 R CB 0.841 31.132 30.300 -0.015 0.000 0.993 18 R HN 0.291 nan 8.270 nan 0.000 0.459 19 P HA 0.245 nan 4.420 nan 0.000 0.277 19 P C -1.385 175.921 177.300 0.010 0.000 1.240 19 P CA -0.311 62.799 63.100 0.017 0.000 0.798 19 P CB 1.106 32.797 31.700 -0.015 0.000 0.979 20 K N 0.756 121.170 120.400 0.023 0.000 2.482 20 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 20 K C -0.115 176.497 176.600 0.020 0.000 0.969 20 K CA -0.838 55.456 56.287 0.013 0.000 0.842 20 K CB 2.134 34.637 32.500 0.005 0.000 1.359 20 K HN 0.265 nan 8.250 nan 0.000 0.441 21 R N 1.050 121.557 120.500 0.012 0.000 2.570 21 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 21 R C -0.039 176.269 176.300 0.013 0.000 1.039 21 R CA 0.238 56.345 56.100 0.012 0.000 1.065 21 R CB 0.481 30.785 30.300 0.007 0.000 0.964 21 R HN 0.822 nan 8.270 nan 0.000 0.428 22 S N -0.187 115.523 115.700 0.016 0.000 2.703 22 S HA 0.221 4.691 4.470 -0.000 0.000 0.273 22 S C -0.213 174.393 174.600 0.010 0.000 1.178 22 S CA -0.963 57.243 58.200 0.010 0.000 0.838 22 S CB 1.654 64.861 63.200 0.010 0.000 1.178 22 S HN 0.361 nan 8.310 nan 0.000 0.494 23 S N 0.396 116.098 115.700 0.003 0.000 2.568 23 S HA 0.363 4.833 4.470 -0.000 0.000 0.232 23 S C -0.120 174.481 174.600 0.000 0.000 0.975 23 S CA -0.458 57.743 58.200 0.002 0.000 0.949 23 S CB -0.645 62.553 63.200 -0.003 0.000 0.829 23 S HN 0.527 nan 8.310 nan 0.000 0.479 24 L N 1.710 122.935 121.223 0.002 0.000 2.261 24 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 24 L C 1.347 178.224 176.870 0.012 0.000 1.059 24 L CA -0.648 54.189 54.840 -0.004 0.000 0.816 24 L CB 0.455 42.502 42.059 -0.020 0.000 1.191 24 L HN 0.135 nan 8.230 nan 0.000 0.431 25 K N 2.368 122.773 120.400 0.009 0.000 2.029 25 K HA 0.052 4.371 4.320 -0.000 0.000 0.205 25 K C 1.146 177.760 176.600 0.024 0.000 1.042 25 K CA 1.263 57.564 56.287 0.024 0.000 0.949 25 K CB 0.009 32.518 32.500 0.015 0.000 0.740 25 K HN 0.586 nan 8.250 nan 0.000 0.442 26 S N -0.049 115.650 115.700 -0.002 0.000 2.593 26 S HA 0.336 4.806 4.470 -0.000 0.000 0.297 26 S C 1.179 175.748 174.600 -0.051 0.000 1.112 26 S CA -0.164 58.028 58.200 -0.014 0.000 1.043 26 S CB 1.589 64.783 63.200 -0.010 0.000 1.054 26 S HN 0.496 nan 8.310 nan 0.000 0.516 27 R N 2.422 122.879 120.500 -0.072 0.000 2.189 27 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 27 R C 1.696 177.949 176.300 -0.078 0.000 1.092 27 R CA 1.450 57.482 56.100 -0.112 0.000 0.989 27 R CB -0.959 29.263 30.300 -0.130 0.000 0.876 27 R HN 0.612 nan 8.270 nan 0.000 0.457 28 A N 1.706 124.495 122.820 -0.051 0.000 2.015 28 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 28 A C 1.829 179.387 177.584 -0.043 0.000 1.163 28 A CA 1.264 53.277 52.037 -0.040 0.000 0.646 28 A CB -0.297 18.688 19.000 -0.026 0.000 0.806 28 A HN 0.528 nan 8.150 nan 0.000 0.448 29 E N -0.366 119.807 120.200 -0.046 0.000 2.219 29 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 29 E C 0.032 176.597 176.600 -0.058 0.000 0.998 29 E CA 0.660 57.032 56.400 -0.047 0.000 0.818 29 E CB -0.181 29.493 29.700 -0.044 0.000 0.741 29 E HN 0.372 nan 8.360 nan 0.000 0.477 30 V N 2.284 122.155 119.914 -0.071 0.000 2.508 30 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 30 V C 0.060 176.105 176.094 -0.083 0.000 1.041 30 V CA -0.212 62.037 62.300 -0.085 0.000 1.016 30 V CB 1.185 32.944 31.823 -0.107 0.000 0.984 30 V HN 0.092 nan 8.190 nan 0.000 0.478 31 D N 4.587 124.934 120.400 -0.088 0.000 2.347 31 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 31 D C 0.660 176.889 176.300 -0.118 0.000 1.149 31 D CA -0.142 53.803 54.000 -0.093 0.000 0.850 31 D CB 1.490 42.236 40.800 -0.091 0.000 1.061 31 D HN 0.434 nan 8.370 nan 0.000 0.487 32 L N 1.826 122.981 121.223 -0.114 0.000 2.446 32 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 32 L C 1.087 177.867 176.870 -0.150 0.000 1.116 32 L CA 0.036 54.788 54.840 -0.146 0.000 0.844 32 L CB 0.029 42.021 42.059 -0.112 0.000 0.970 32 L HN 0.240 nan 8.230 nan 0.000 0.457 33 E N 0.643 120.767 120.200 -0.125 0.000 2.442 33 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 33 E C -0.131 176.340 176.600 -0.214 0.000 1.004 33 E CA 0.073 56.385 56.400 -0.146 0.000 0.928 33 E CB 0.990 30.608 29.700 -0.135 0.000 0.937 33 E HN 0.142 nan 8.360 nan 0.000 0.446 34 R N 0.605 120.937 120.500 -0.280 0.000 2.686 34 R HA 0.417 4.757 4.340 -0.000 0.000 0.283 34 R C -1.078 174.886 176.300 -0.561 0.000 0.978 34 R CA -0.377 55.445 56.100 -0.464 0.000 0.897 34 R CB 2.224 32.160 30.300 -0.608 0.000 1.192 34 R HN 0.548 nan 8.270 nan 0.000 0.457 35 T N 4.383 118.590 114.554 -0.580 0.000 2.770 35 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 35 T C -1.287 173.137 174.700 -0.461 0.000 0.988 35 T CA -0.163 61.688 62.100 -0.416 0.000 0.957 35 T CB 0.141 68.869 68.868 -0.234 0.000 0.930 35 T HN 0.238 nan 8.240 nan 0.000 0.443 36 F N 1.697 121.614 119.950 -0.055 0.000 2.495 36 F HA 0.491 5.018 4.527 -0.000 0.000 0.327 36 F C 0.776 176.285 175.800 -0.485 0.000 1.103 36 F CA -1.034 56.803 58.000 -0.271 0.000 0.949 36 F CB 1.907 40.585 39.000 -0.537 0.000 1.142 36 F HN 0.287 nan 8.300 nan 0.000 0.457 37 T N 4.120 118.597 114.554 -0.128 0.000 2.788 37 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 37 T C -0.511 174.141 174.700 -0.080 0.000 1.009 37 T CA -0.431 61.574 62.100 -0.158 0.000 0.949 37 T CB -0.047 68.821 68.868 0.001 0.000 0.946 37 T HN 0.085 nan 8.240 nan 0.000 0.453 38 F N 1.744 121.801 119.950 0.178 0.000 2.410 38 F HA 0.405 4.932 4.527 -0.000 0.000 0.334 38 F C 1.909 177.793 175.800 0.139 0.000 1.134 38 F CA -1.201 56.896 58.000 0.162 0.000 1.227 38 F CB 0.677 39.699 39.000 0.037 0.000 1.194 38 F HN 0.462 nan 8.300 nan 0.000 0.571 39 R N 0.976 121.680 120.500 0.340 0.000 2.062 39 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 39 R C 1.310 177.687 176.300 0.129 0.000 1.128 39 R CA 1.457 57.669 56.100 0.188 0.000 0.960 39 R CB 0.005 30.395 30.300 0.150 0.000 0.855 39 R HN 0.640 nan 8.270 nan 0.000 0.432 40 N N -0.334 118.437 118.700 0.118 0.000 2.436 40 N HA -0.082 4.658 4.740 -0.000 0.000 0.178 40 N C 1.753 177.296 175.510 0.056 0.000 1.026 40 N CA 1.364 54.450 53.050 0.061 0.000 0.880 40 N CB -0.038 38.464 38.487 0.025 0.000 1.061 40 N HN 0.219 nan 8.380 nan 0.000 0.434 41 S N 1.000 116.740 115.700 0.065 0.000 2.428 41 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 41 S C 0.709 175.354 174.600 0.075 0.000 1.014 41 S CA 0.661 58.887 58.200 0.044 0.000 0.957 41 S CB -0.010 63.177 63.200 -0.021 0.000 0.784 41 S HN 0.083 nan 8.310 nan 0.000 0.499 42 K N -0.383 120.091 120.400 0.123 0.000 3.349 42 K HA -0.126 4.194 4.320 -0.000 0.000 0.310 42 K C -0.411 176.257 176.600 0.114 0.000 1.267 42 K CA 1.104 57.456 56.287 0.109 0.000 0.920 42 K CB -2.096 30.443 32.500 0.066 0.000 1.240 42 K HN 0.566 nan 8.250 nan 0.000 0.453 43 Q N 0.411 120.314 119.800 0.172 0.000 2.382 43 Q HA 0.312 4.652 4.340 -0.000 0.000 0.229 43 Q C 0.279 176.391 176.000 0.187 0.000 1.006 43 Q CA 0.319 56.227 55.803 0.175 0.000 0.916 43 Q CB 0.771 29.602 28.738 0.155 0.000 1.235 43 Q HN 0.082 nan 8.270 nan 0.000 0.512 44 T N 1.350 115.993 114.554 0.149 0.000 2.829 44 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 44 T C -1.224 173.634 174.700 0.263 0.000 0.999 44 T CA -0.465 61.687 62.100 0.086 0.000 0.983 44 T CB 0.594 69.484 68.868 0.037 0.000 0.968 44 T HN 0.426 nan 8.240 nan 0.000 0.446 45 Y N 1.441 121.815 120.300 0.124 0.000 2.446 45 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 45 Y C -0.802 175.185 175.900 0.145 0.000 0.984 45 Y CA -0.588 57.720 58.100 0.346 0.000 1.058 45 Y CB 1.634 40.552 38.460 0.763 0.000 1.220 45 Y HN 0.565 nan 8.280 nan 0.000 0.455 46 S N 3.278 118.609 115.700 -0.615 0.000 2.571 46 S HA 0.891 5.361 4.470 -0.000 0.000 0.284 46 S C -0.570 173.471 174.600 -0.931 0.000 1.128 46 S CA -0.168 57.605 58.200 -0.711 0.000 0.970 46 S CB 1.446 64.462 63.200 -0.307 0.000 1.039 46 S HN 1.267 nan 8.310 nan 0.000 0.485 47 G N 1.362 109.707 108.800 -0.759 0.000 2.320 47 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 47 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 47 G C -1.774 173.120 174.900 -0.010 0.000 1.306 47 G CA -0.938 43.991 45.100 -0.286 0.000 0.836 47 G HN 0.638 nan 8.290 nan 0.000 0.517 48 I N 2.351 122.998 120.570 0.128 0.000 2.363 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 48 I C -1.572 174.743 176.117 0.330 0.000 1.075 48 I CA -1.627 59.763 61.300 0.149 0.000 1.333 48 I CB 1.602 39.674 38.000 0.121 0.000 1.415 48 I HN 0.161 nan 8.210 nan 0.000 0.502 49 P HA 0.170 nan 4.420 nan 0.000 0.238 49 P C -0.270 177.369 177.300 0.566 0.000 1.714 49 P CA 0.456 63.797 63.100 0.401 0.000 0.908 49 P CB -0.357 31.387 31.700 0.073 0.000 1.893 50 I N 1.045 121.918 120.570 0.505 0.000 2.406 50 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 50 I C 0.384 176.761 176.117 0.434 0.000 0.999 50 I CA -1.021 60.562 61.300 0.471 0.000 1.124 50 I CB 1.983 40.238 38.000 0.425 0.000 1.289 50 I HN -0.140 nan 8.210 nan 0.000 0.441 51 I N 6.353 127.154 120.570 0.385 0.000 2.433 51 I HA 0.320 4.489 4.170 -0.000 0.000 0.292 51 I C -0.321 175.986 176.117 0.317 0.000 1.001 51 I CA -0.963 60.542 61.300 0.343 0.000 1.119 51 I CB 2.023 40.161 38.000 0.229 0.000 1.289 51 I HN 0.141 nan 8.210 nan 0.000 0.438 52 V N 5.666 125.701 119.914 0.202 0.000 2.508 52 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 52 V C 0.868 177.062 176.094 0.167 0.000 1.041 52 V CA -0.492 61.889 62.300 0.135 0.000 1.016 52 V CB 1.003 32.734 31.823 -0.154 0.000 0.984 52 V HN 0.859 nan 8.190 nan 0.000 0.478 53 A N 4.561 127.506 122.820 0.208 0.000 2.445 53 A HA 0.243 4.563 4.320 -0.000 0.000 0.242 53 A C 0.926 178.590 177.584 0.134 0.000 1.075 53 A CA -0.383 51.750 52.037 0.159 0.000 0.777 53 A CB -0.033 19.066 19.000 0.165 0.000 1.013 53 A HN 0.999 nan 8.150 nan 0.000 0.493 54 N N 2.130 120.901 118.700 0.119 0.000 3.115 54 N HA 0.110 4.850 4.740 -0.000 0.000 0.305 54 N C -0.442 175.159 175.510 0.151 0.000 1.305 54 N CA 0.259 53.396 53.050 0.144 0.000 1.154 54 N CB -0.498 38.087 38.487 0.164 0.000 1.454 54 N HN 0.597 nan 8.380 nan 0.000 0.551 55 M N -0.713 118.951 119.600 0.108 0.000 2.444 55 M HA 0.225 4.704 4.480 -0.000 0.000 0.319 55 M C 0.744 177.001 176.300 -0.072 0.000 1.183 55 M CA -0.802 54.510 55.300 0.020 0.000 1.032 55 M CB 1.043 33.638 32.600 -0.009 0.000 1.569 55 M HN -0.083 nan 8.290 nan 0.000 0.468 56 D N 0.742 120.972 120.400 -0.282 0.000 2.149 56 D HA -0.133 4.506 4.640 -0.000 0.000 0.198 56 D C 1.866 177.922 176.300 -0.407 0.000 0.990 56 D CA 2.123 55.787 54.000 -0.561 0.000 0.839 56 D CB 0.083 40.641 40.800 -0.404 0.000 0.948 56 D HN 0.809 nan 8.370 nan 0.000 0.460 57 T N -1.899 112.495 114.554 -0.266 0.000 3.031 57 T HA -0.003 4.347 4.350 -0.000 0.000 0.254 57 T C 2.090 176.813 174.700 0.039 0.000 1.060 57 T CA 0.963 63.014 62.100 -0.083 0.000 1.135 57 T CB -0.177 68.684 68.868 -0.012 0.000 0.896 57 T HN 0.091 nan 8.240 nan 0.000 0.472 58 V N -1.141 118.824 119.914 0.085 0.000 3.263 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.248 58 V C 1.871 177.991 176.094 0.043 0.000 1.145 58 V CA 0.538 62.898 62.300 0.099 0.000 1.107 58 V CB -0.889 31.046 31.823 0.188 0.000 0.797 58 V HN 0.447 nan 8.190 nan 0.000 0.467 59 G N 2.941 111.787 108.800 0.076 0.000 3.541 59 G HA2 0.427 4.387 3.960 -0.000 0.000 0.253 59 G HA3 0.427 4.387 3.960 -0.000 0.000 0.253 59 G C 0.349 175.268 174.900 0.032 0.000 1.017 59 G CA 0.603 45.736 45.100 0.054 0.000 1.832 59 G HN 0.708 nan 8.290 nan 0.000 0.649 60 T N -2.936 111.588 114.554 -0.049 0.000 2.952 60 T HA 0.498 4.848 4.350 -0.000 0.000 0.286 60 T C 0.909 175.370 174.700 -0.398 0.000 1.024 60 T CA -0.785 61.252 62.100 -0.104 0.000 1.029 60 T CB 1.316 70.205 68.868 0.035 0.000 1.094 60 T HN -0.061 nan 8.240 nan 0.000 0.515 61 F N 0.555 120.190 119.950 -0.526 0.000 2.234 61 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 61 F C 2.386 177.856 175.800 -0.551 0.000 1.087 61 F CA 0.878 58.251 58.000 -1.045 0.000 1.340 61 F CB -0.978 37.135 39.000 -1.479 0.000 1.031 61 F HN 0.582 nan 8.300 nan 0.000 0.500 62 E N -0.544 119.585 120.200 -0.119 0.000 2.106 62 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 62 E C 2.137 178.699 176.600 -0.063 0.000 0.984 62 E CA 1.018 57.386 56.400 -0.053 0.000 0.806 62 E CB -0.421 29.286 29.700 0.012 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.458 63 M N 0.164 119.709 119.600 -0.092 0.000 2.117 63 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 63 M C 1.988 178.208 176.300 -0.133 0.000 1.065 63 M CA 1.603 56.829 55.300 -0.123 0.000 1.114 63 M CB -0.312 32.198 32.600 -0.150 0.000 1.361 63 M HN 0.141 nan 8.290 nan 0.000 0.408 64 A N -0.524 122.213 122.820 -0.138 0.000 1.972 64 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 64 A C 2.305 179.907 177.584 0.029 0.000 1.169 64 A CA 1.830 53.822 52.037 -0.074 0.000 0.635 64 A CB -1.273 17.680 19.000 -0.078 0.000 0.810 64 A HN 0.582 nan 8.150 nan 0.000 0.446 65 A N -0.646 122.191 122.820 0.029 0.000 1.933 65 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 65 A C 2.192 179.815 177.584 0.065 0.000 1.175 65 A CA 1.817 53.886 52.037 0.055 0.000 0.628 65 A CB -0.679 18.303 19.000 -0.029 0.000 0.814 65 A HN 0.376 nan 8.150 nan 0.000 0.444 66 V N -0.288 119.647 119.914 0.035 0.000 2.407 66 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 66 V C 2.626 178.786 176.094 0.110 0.000 1.041 66 V CA 1.645 63.984 62.300 0.066 0.000 1.040 66 V CB -0.609 31.227 31.823 0.022 0.000 0.671 66 V HN 0.463 nan 8.190 nan 0.000 0.455 67 M N -0.109 119.502 119.600 0.018 0.000 2.108 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 67 M C 2.475 178.840 176.300 0.108 0.000 1.066 67 M CA 1.868 57.182 55.300 0.023 0.000 1.107 67 M CB -1.560 30.994 32.600 -0.077 0.000 1.356 67 M HN 0.408 nan 8.290 nan 0.000 0.406 68 S N -0.120 115.626 115.700 0.077 0.000 2.399 68 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 68 S C 1.854 176.495 174.600 0.069 0.000 1.022 68 S CA 1.149 59.396 58.200 0.079 0.000 0.983 68 S CB -0.066 63.173 63.200 0.065 0.000 0.803 68 S HN 0.515 nan 8.310 nan 0.000 0.480 69 Q N -0.392 119.442 119.800 0.058 0.000 2.181 69 Q HA -0.096 4.244 4.340 -0.000 0.000 0.205 69 Q C 1.059 176.981 176.000 -0.131 0.000 0.980 69 Q CA 1.273 57.053 55.803 -0.040 0.000 0.862 69 Q CB -0.141 28.554 28.738 -0.072 0.000 0.905 69 Q HN 0.695 nan 8.270 nan 0.000 0.429 70 H N -0.996 118.088 119.070 0.024 0.000 2.519 70 H HA 0.215 4.771 4.556 -0.000 0.000 0.289 70 H C 0.297 175.651 175.328 0.044 0.000 1.040 70 H CA 0.153 56.219 56.048 0.030 0.000 1.165 70 H CB 0.614 30.398 29.762 0.036 0.000 1.462 70 H HN 0.108 nan 8.280 nan 0.000 0.555 71 S N 0.578 116.352 115.700 0.123 0.000 3.521 71 S HA -0.201 4.269 4.470 -0.000 0.000 0.328 71 S C 0.441 175.155 174.600 0.191 0.000 1.165 71 S CA 0.601 58.868 58.200 0.112 0.000 0.941 71 S CB -1.363 61.868 63.200 0.052 0.000 0.951 71 S HN 0.437 nan 8.310 nan 0.000 0.539 72 M N -0.163 119.566 119.600 0.216 0.000 2.573 72 M HA 0.679 5.159 4.480 -0.000 0.000 0.309 72 M C -0.088 176.378 176.300 0.276 0.000 1.202 72 M CA -0.412 55.050 55.300 0.270 0.000 0.975 72 M CB 0.979 33.706 32.600 0.211 0.000 1.600 72 M HN 0.239 nan 8.290 nan 0.000 0.479 73 F N -0.074 119.973 119.950 0.162 0.000 2.458 73 F HA 0.538 5.064 4.527 -0.000 0.000 0.330 73 F C -0.557 175.262 175.800 0.032 0.000 1.082 73 F CA -0.147 57.916 58.000 0.105 0.000 0.995 73 F CB 1.536 40.592 39.000 0.092 0.000 1.170 73 F HN 0.377 nan 8.300 nan 0.000 0.478 74 T N 4.350 118.707 114.554 -0.328 0.000 2.841 74 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 74 T C -0.780 173.833 174.700 -0.145 0.000 0.991 74 T CA -0.574 61.429 62.100 -0.161 0.000 0.966 74 T CB 1.310 70.064 68.868 -0.191 0.000 0.962 74 T HN 0.727 nan 8.240 nan 0.000 0.438 75 A N 4.567 127.442 122.820 0.090 0.000 2.279 75 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 75 A C 0.186 177.824 177.584 0.090 0.000 1.300 75 A CA -0.625 51.502 52.037 0.150 0.000 0.925 75 A CB -0.144 18.971 19.000 0.192 0.000 1.152 75 A HN 0.726 nan 8.150 nan 0.000 0.544 76 I N 3.783 124.413 120.570 0.100 0.000 2.441 76 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 76 I C 1.014 177.185 176.117 0.091 0.000 1.049 76 I CA -0.133 61.167 61.300 0.000 0.000 1.381 76 I CB 0.326 38.276 38.000 -0.084 0.000 1.409 76 I HN 0.907 nan 8.210 nan 0.000 0.523 77 H N 5.116 124.208 119.070 0.037 0.000 2.852 77 H HA 0.079 4.635 4.556 -0.000 0.000 0.362 77 H C 0.764 176.113 175.328 0.034 0.000 1.122 77 H CA -0.350 55.718 56.048 0.034 0.000 1.419 77 H CB 0.361 30.108 29.762 -0.024 0.000 1.401 77 H HN 0.571 nan 8.280 nan 0.000 0.609 78 K N 1.229 121.646 120.400 0.027 0.000 2.505 78 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 78 K C 0.025 176.439 176.600 -0.310 0.000 1.025 78 K CA 0.466 56.652 56.287 -0.168 0.000 1.086 78 K CB 0.086 32.395 32.500 -0.319 0.000 0.840 78 K HN 0.696 nan 8.250 nan 0.000 0.514 79 H N -0.372 118.726 119.070 0.046 0.000 2.586 79 H HA 0.095 4.651 4.556 -0.000 0.000 0.273 79 H C -0.422 174.914 175.328 0.015 0.000 0.997 79 H CA -0.319 55.716 56.048 -0.023 0.000 1.177 79 H CB 0.013 29.658 29.762 -0.195 0.000 1.471 79 H HN 0.106 nan 8.280 nan 0.000 0.538 80 Y N 2.450 122.783 120.300 0.054 0.000 2.411 80 Y HA -0.009 4.541 4.550 -0.000 0.000 0.333 80 Y C 1.371 177.414 175.900 0.239 0.000 1.186 80 Y CA -0.486 57.660 58.100 0.078 0.000 1.381 80 Y CB 0.660 39.036 38.460 -0.139 0.000 1.273 80 Y HN 0.039 nan 8.280 nan 0.000 0.546 81 S N 2.684 118.642 115.700 0.431 0.000 2.624 81 S HA 0.086 4.556 4.470 -0.000 0.000 0.263 81 S C 1.069 175.907 174.600 0.396 0.000 1.287 81 S CA -0.776 57.620 58.200 0.327 0.000 0.990 81 S CB 0.724 64.069 63.200 0.241 0.000 0.950 81 S HN 0.721 nan 8.310 nan 0.000 0.561 82 L N 0.927 122.312 121.223 0.271 0.000 2.013 82 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 82 L C 1.886 178.901 176.870 0.243 0.000 1.073 82 L CA 2.178 57.159 54.840 0.235 0.000 0.753 82 L CB -1.241 40.896 42.059 0.130 0.000 0.890 82 L HN 0.787 nan 8.230 nan 0.000 0.432 83 D N -0.248 120.264 120.400 0.187 0.000 2.123 83 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 83 D C 1.813 178.195 176.300 0.138 0.000 0.992 83 D CA 1.491 55.577 54.000 0.143 0.000 0.833 83 D CB -0.235 40.635 40.800 0.117 0.000 0.954 83 D HN 0.459 nan 8.370 nan 0.000 0.455 84 D N -0.459 120.049 120.400 0.181 0.000 2.117 84 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 84 D C 2.090 178.322 176.300 -0.113 0.000 0.987 84 D CA 0.671 54.731 54.000 0.100 0.000 0.829 84 D CB -0.451 40.513 40.800 0.274 0.000 0.961 84 D HN 0.371 nan 8.370 nan 0.000 0.460 85 W N 1.520 122.811 121.300 -0.014 0.000 2.379 85 W HA -0.152 4.508 4.660 -0.000 0.000 0.307 85 W C 2.992 179.457 176.519 -0.089 0.000 1.200 85 W CA 2.131 59.423 57.345 -0.087 0.000 1.297 85 W CB -0.464 29.039 29.460 0.072 0.000 1.140 85 W HN -0.023 nan 8.180 nan 0.000 0.507 86 K N 0.282 120.802 120.400 0.201 0.000 2.074 86 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 86 K C 1.714 178.329 176.600 0.025 0.000 1.048 86 K CA 1.864 58.213 56.287 0.104 0.000 0.926 86 K CB -1.388 31.165 32.500 0.089 0.000 0.713 86 K HN 0.264 nan 8.250 nan 0.000 0.444 87 L N -0.885 120.333 121.223 -0.008 0.000 2.093 87 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 87 L C 2.340 179.164 176.870 -0.077 0.000 1.085 87 L CA 1.708 56.525 54.840 -0.039 0.000 0.755 87 L CB -0.395 41.647 42.059 -0.028 0.000 0.904 87 L HN 0.471 nan 8.230 nan 0.000 0.435 88 F N 0.094 119.790 119.950 -0.423 0.000 2.186 88 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 88 F C 2.261 177.920 175.800 -0.236 0.000 1.090 88 F CA 1.071 58.745 58.000 -0.543 0.000 1.307 88 F CB -0.615 37.507 39.000 -1.463 0.000 1.019 88 F HN 0.136 nan 8.300 nan 0.000 0.489 89 A N -0.671 122.036 122.820 -0.187 0.000 1.898 89 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 89 A C 2.222 179.709 177.584 -0.162 0.000 1.181 89 A CA 2.162 54.106 52.037 -0.156 0.000 0.620 89 A CB -1.386 17.616 19.000 0.004 0.000 0.819 89 A HN 0.393 nan 8.150 nan 0.000 0.442 90 T N 0.569 115.054 114.554 -0.115 0.000 2.684 90 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 90 T C 1.719 176.325 174.700 -0.157 0.000 1.036 90 T CA 1.917 63.956 62.100 -0.102 0.000 1.148 90 T CB -0.367 68.463 68.868 -0.064 0.000 0.863 90 T HN 0.563 nan 8.240 nan 0.000 0.436 91 N N 0.016 118.600 118.700 -0.193 0.000 2.395 91 N HA 0.018 4.758 4.740 -0.000 0.000 0.175 91 N C 0.421 175.585 175.510 -0.577 0.000 1.029 91 N CA 0.696 53.567 53.050 -0.297 0.000 0.897 91 N CB 0.246 38.633 38.487 -0.167 0.000 0.991 91 N HN 0.473 nan 8.380 nan 0.000 0.441 92 H N -0.613 118.171 119.070 -0.476 0.000 2.535 92 H HA 0.206 4.762 4.556 -0.000 0.000 0.232 92 H C -1.775 173.230 175.328 -0.539 0.000 1.405 92 H CA -1.167 54.542 56.048 -0.564 0.000 1.224 92 H CB 1.357 30.577 29.762 -0.904 0.000 1.763 92 H HN 0.172 nan 8.280 nan 0.000 0.529 93 P HA -0.204 nan 4.420 nan 0.000 0.218 93 P C 1.545 178.778 177.300 -0.111 0.000 1.148 93 P CA 1.188 64.188 63.100 -0.168 0.000 0.822 93 P CB 0.382 32.012 31.700 -0.117 0.000 0.784 94 E N -0.061 120.081 120.200 -0.097 0.000 2.265 94 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 94 E C 1.562 178.151 176.600 -0.019 0.000 0.996 94 E CA 1.149 57.523 56.400 -0.045 0.000 0.832 94 E CB -1.486 28.192 29.700 -0.037 0.000 0.756 94 E HN 0.262 nan 8.360 nan 0.000 0.491 95 C N 0.772 120.039 119.300 -0.053 0.000 2.533 95 C HA 0.226 4.686 4.460 -0.000 0.000 0.272 95 C C 2.684 177.708 174.990 0.056 0.000 1.371 95 C CA -0.275 58.747 59.018 0.006 0.000 1.758 95 C CB -0.940 26.810 27.740 0.016 0.000 1.972 95 C HN 0.350 nan 8.230 nan 0.000 0.522 96 L N 1.816 123.063 121.223 0.039 0.000 2.191 96 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 96 L C 2.967 179.946 176.870 0.182 0.000 1.103 96 L CA 1.528 56.451 54.840 0.139 0.000 0.769 96 L CB -0.750 41.370 42.059 0.102 0.000 0.908 96 L HN 0.556 nan 8.230 nan 0.000 0.438 97 Q N -0.742 119.156 119.800 0.163 0.000 2.369 97 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 97 Q C 0.786 176.971 176.000 0.308 0.000 0.963 97 Q CA 0.992 56.948 55.803 0.255 0.000 0.894 97 Q CB -0.155 28.706 28.738 0.204 0.000 0.965 97 Q HN 0.459 nan 8.270 nan 0.000 0.475 98 N N 1.133 119.901 118.700 0.113 0.000 2.275 98 N HA 0.151 4.891 4.740 -0.000 0.000 0.236 98 N C -0.528 174.500 175.510 -0.803 0.000 1.154 98 N CA 0.226 53.210 53.050 -0.111 0.000 0.866 98 N CB 1.657 40.166 38.487 0.037 0.000 1.093 98 N HN 0.239 nan 8.380 nan 0.000 0.515 99 V N -2.563 117.021 119.914 -0.549 0.000 3.001 99 V HA 0.980 5.100 4.120 -0.000 0.000 0.314 99 V C -0.511 175.495 176.094 -0.146 0.000 1.099 99 V CA -1.216 60.784 62.300 -0.500 0.000 0.989 99 V CB 1.766 33.642 31.823 0.087 0.000 1.040 99 V HN -0.011 nan 8.190 nan 0.000 0.434 100 A N 2.227 125.085 122.820 0.064 0.000 2.365 100 A HA 0.845 5.165 4.320 -0.000 0.000 0.318 100 A C -0.571 177.213 177.584 0.333 0.000 1.091 100 A CA -0.663 51.586 52.037 0.352 0.000 0.763 100 A CB 1.859 21.139 19.000 0.466 0.000 1.248 100 A HN 1.821 nan 8.150 nan 0.000 0.442 101 V N 2.027 122.052 119.914 0.186 0.000 2.546 101 V HA 0.581 4.701 4.120 -0.000 0.000 0.284 101 V C 0.133 176.278 176.094 0.085 0.000 1.050 101 V CA 0.066 62.398 62.300 0.052 0.000 0.981 101 V CB 1.519 33.094 31.823 -0.414 0.000 0.990 101 V HN 0.934 nan 8.190 nan 0.000 0.474 102 S N 4.420 120.199 115.700 0.132 0.000 2.537 102 S HA 0.721 5.191 4.470 -0.000 0.000 0.301 102 S C -0.574 174.078 174.600 0.087 0.000 1.092 102 S CA -0.462 57.825 58.200 0.144 0.000 1.048 102 S CB 1.682 65.005 63.200 0.204 0.000 1.053 102 S HN 0.946 nan 8.310 nan 0.000 0.501 103 S N 0.999 116.784 115.700 0.142 0.000 2.536 103 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 103 S C 0.134 174.845 174.600 0.185 0.000 1.134 103 S CA -0.577 57.682 58.200 0.099 0.000 0.897 103 S CB 1.012 64.304 63.200 0.154 0.000 1.094 103 S HN 0.875 nan 8.310 nan 0.000 0.473 104 G N 1.233 110.014 108.800 -0.032 0.000 2.553 104 G HA2 0.350 4.310 3.960 -0.000 0.000 0.278 104 G HA3 0.350 4.310 3.960 -0.000 0.000 0.278 104 G C 1.000 175.797 174.900 -0.172 0.000 1.349 104 G CA 0.157 45.250 45.100 -0.012 0.000 1.037 104 G HN 1.204 nan 8.290 nan 0.000 0.508 105 S N -1.221 114.243 115.700 -0.395 0.000 2.593 105 S HA 0.271 4.741 4.470 -0.000 0.000 0.217 105 S C 1.182 175.408 174.600 -0.623 0.000 0.966 105 S CA 0.265 57.830 58.200 -1.059 0.000 0.914 105 S CB -0.266 62.514 63.200 -0.700 0.000 0.776 105 S HN 0.874 nan 8.310 nan 0.000 0.523 106 G N 0.521 109.139 108.800 -0.304 0.000 2.569 106 G HA2 0.287 4.247 3.960 -0.000 0.000 0.249 106 G HA3 0.287 4.247 3.960 -0.000 0.000 0.249 106 G C 0.374 175.228 174.900 -0.077 0.000 1.216 106 G CA -0.174 44.831 45.100 -0.159 0.000 0.845 106 G HN 0.267 nan 8.290 nan 0.000 0.568 107 Q N 0.559 120.342 119.800 -0.029 0.000 2.084 107 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 107 Q C 2.570 178.584 176.000 0.024 0.000 0.978 107 Q CA 1.892 57.708 55.803 0.022 0.000 0.844 107 Q CB -0.598 28.151 28.738 0.018 0.000 0.898 107 Q HN 0.721 nan 8.270 nan 0.000 0.426 108 N N 0.465 119.164 118.700 -0.002 0.000 2.120 108 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 108 N C 1.467 176.975 175.510 -0.005 0.000 1.024 108 N CA 1.758 54.807 53.050 -0.002 0.000 0.852 108 N CB -0.410 38.069 38.487 -0.014 0.000 1.003 108 N HN 0.480 nan 8.380 nan 0.000 0.424 109 D N 0.914 121.298 120.400 -0.027 0.000 2.104 109 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 109 D C 2.020 178.343 176.300 0.038 0.000 0.994 109 D CA 0.471 54.450 54.000 -0.034 0.000 0.830 109 D CB -0.409 40.346 40.800 -0.076 0.000 0.959 109 D HN 0.143 nan 8.370 nan 0.000 0.452 110 L N 1.367 122.652 121.223 0.104 0.000 2.046 110 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 110 L C 1.915 178.857 176.870 0.119 0.000 1.077 110 L CA 1.743 56.693 54.840 0.183 0.000 0.747 110 L CB -0.556 41.670 42.059 0.278 0.000 0.896 110 L HN -0.013 nan 8.230 nan 0.000 0.432 111 E N -0.591 119.655 120.200 0.077 0.000 2.051 111 E HA -0.289 4.061 4.350 -0.000 0.000 0.192 111 E C 2.183 178.805 176.600 0.037 0.000 0.991 111 E CA 1.505 57.938 56.400 0.055 0.000 0.799 111 E CB -0.136 29.587 29.700 0.038 0.000 0.748 111 E HN 0.438 nan 8.360 nan 0.000 0.449 112 K N 0.659 121.071 120.400 0.020 0.000 2.057 112 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 112 K C 2.217 178.793 176.600 -0.040 0.000 1.049 112 K CA 1.163 57.451 56.287 0.001 0.000 0.931 112 K CB -0.047 32.454 32.500 0.002 0.000 0.714 112 K HN 0.078 nan 8.250 nan 0.000 0.440 113 M N 0.395 119.964 119.600 -0.050 0.000 2.086 113 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 113 M C 1.629 177.839 176.300 -0.149 0.000 1.067 113 M CA 1.881 57.096 55.300 -0.140 0.000 1.116 113 M CB -0.190 32.340 32.600 -0.117 0.000 1.348 113 M HN 0.143 nan 8.290 nan 0.000 0.407 114 T N 0.680 115.246 114.554 0.021 0.000 2.665 114 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 114 T C 1.853 176.583 174.700 0.049 0.000 1.035 114 T CA 2.134 64.335 62.100 0.168 0.000 1.151 114 T CB -0.567 68.427 68.868 0.210 0.000 0.862 114 T HN 0.717 nan 8.240 nan 0.000 0.438 115 S N 1.269 116.974 115.700 0.008 0.000 2.382 115 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 115 S C 2.097 176.670 174.600 -0.044 0.000 1.027 115 S CA 0.886 59.085 58.200 -0.002 0.000 0.991 115 S CB -0.765 62.441 63.200 0.010 0.000 0.823 115 S HN 0.511 nan 8.310 nan 0.000 0.469 116 I N 1.403 121.897 120.570 -0.127 0.000 2.202 116 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 116 I C 2.496 178.476 176.117 -0.229 0.000 1.091 116 I CA 1.152 62.310 61.300 -0.238 0.000 1.368 116 I CB -0.385 37.293 38.000 -0.537 0.000 1.058 116 I HN 0.263 nan 8.210 nan 0.000 0.410 117 L N 0.177 121.250 121.223 -0.251 0.000 2.083 117 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 117 L C 2.493 179.342 176.870 -0.034 0.000 1.083 117 L CA 1.426 56.146 54.840 -0.200 0.000 0.752 117 L CB -0.540 41.254 42.059 -0.442 0.000 0.899 117 L HN 0.274 nan 8.230 nan 0.000 0.433 118 E N 0.017 120.220 120.200 0.005 0.000 2.106 118 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 118 E C 2.241 178.860 176.600 0.032 0.000 0.984 118 E CA 1.066 57.494 56.400 0.047 0.000 0.806 118 E CB -0.080 29.652 29.700 0.053 0.000 0.750 118 E HN 0.487 nan 8.360 nan 0.000 0.458 119 A N 0.829 123.657 122.820 0.013 0.000 2.016 119 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 119 A C 1.250 178.855 177.584 0.035 0.000 1.162 119 A CA 0.587 52.640 52.037 0.026 0.000 0.662 119 A CB 0.483 19.502 19.000 0.031 0.000 0.812 119 A HN 0.065 nan 8.150 nan 0.000 0.450 120 V N 0.569 120.497 119.914 0.024 0.000 2.313 120 V HA 0.211 4.331 4.120 -0.000 0.000 0.262 120 V C -2.270 173.857 176.094 0.055 0.000 1.011 120 V CA -0.839 61.490 62.300 0.050 0.000 0.858 120 V CB 1.091 32.966 31.823 0.086 0.000 1.104 120 V HN 0.189 nan 8.190 nan 0.000 0.456 121 P HA -0.083 nan 4.420 nan 0.000 0.228 121 P C 1.246 178.585 177.300 0.066 0.000 1.151 121 P CA 0.834 63.982 63.100 0.080 0.000 0.770 121 P CB 0.329 32.067 31.700 0.062 0.000 0.786 122 Q N -1.029 118.810 119.800 0.066 0.000 2.378 122 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 122 Q C 0.469 176.534 176.000 0.108 0.000 0.954 122 Q CA 0.513 56.359 55.803 0.071 0.000 0.901 122 Q CB -0.564 28.214 28.738 0.067 0.000 0.981 122 Q HN 0.106 nan 8.270 nan 0.000 0.483 123 V N 2.053 122.042 119.914 0.125 0.000 2.427 123 V HA 0.087 4.207 4.120 -0.000 0.000 0.268 123 V C 0.688 176.859 176.094 0.129 0.000 1.046 123 V CA 0.072 62.471 62.300 0.166 0.000 0.970 123 V CB 1.014 32.901 31.823 0.106 0.000 1.001 123 V HN 0.127 nan 8.190 nan 0.000 0.476 124 K N 4.252 124.732 120.400 0.134 0.000 2.478 124 K HA 0.362 4.682 4.320 -0.000 0.000 0.205 124 K C -0.750 175.729 176.600 -0.201 0.000 1.033 124 K CA 0.116 56.308 56.287 -0.158 0.000 1.091 124 K CB 0.576 32.965 32.500 -0.184 0.000 0.844 124 K HN 0.515 nan 8.250 nan 0.000 0.507 125 F N 0.480 120.502 119.950 0.120 0.000 2.547 125 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 125 F C -0.014 175.816 175.800 0.051 0.000 1.121 125 F CA -0.858 57.194 58.000 0.087 0.000 0.911 125 F CB 1.652 40.813 39.000 0.267 0.000 1.179 125 F HN -0.256 nan 8.300 nan 0.000 0.443 126 I N 2.919 123.564 120.570 0.125 0.000 2.433 126 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 126 I C -1.064 175.096 176.117 0.072 0.000 1.001 126 I CA -0.681 60.635 61.300 0.027 0.000 1.119 126 I CB 1.852 39.782 38.000 -0.117 0.000 1.289 126 I HN 0.515 nan 8.210 nan 0.000 0.438 127 C N 7.993 127.355 119.300 0.103 0.000 2.281 127 C HA 0.617 5.077 4.460 -0.000 0.000 0.323 127 C C -0.287 174.807 174.990 0.174 0.000 1.270 127 C CA -0.505 58.586 59.018 0.121 0.000 1.559 127 C CB -0.500 27.322 27.740 0.136 0.000 2.239 127 C HN 0.617 nan 8.230 nan 0.000 0.488 128 L N 6.159 127.512 121.223 0.216 0.000 2.329 128 L HA 0.660 5.000 4.340 -0.000 0.000 0.279 128 L C -0.653 176.426 176.870 0.348 0.000 1.014 128 L CA -0.104 54.961 54.840 0.375 0.000 0.814 128 L CB 1.480 43.836 42.059 0.496 0.000 1.257 128 L HN 0.550 nan 8.230 nan 0.000 0.424 129 D N 2.283 122.859 120.400 0.293 0.000 2.964 129 D HA 0.541 5.181 4.640 -0.000 0.000 0.234 129 D C -0.878 175.390 176.300 -0.053 0.000 1.223 129 D CA -0.086 53.912 54.000 -0.003 0.000 0.889 129 D CB 3.093 43.752 40.800 -0.235 0.000 1.609 129 D HN 0.274 nan 8.370 nan 0.000 0.523 130 V N -1.471 118.234 119.914 -0.347 0.000 3.126 130 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 130 V C 1.015 176.965 176.094 -0.240 0.000 1.138 130 V CA -0.566 61.553 62.300 -0.302 0.000 1.034 130 V CB 1.384 32.875 31.823 -0.553 0.000 1.075 130 V HN 0.524 nan 8.190 nan 0.000 0.442 131 A N 0.856 123.595 122.820 -0.134 0.000 1.873 131 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 131 A C 1.246 178.775 177.584 -0.092 0.000 1.186 131 A CA 2.019 54.002 52.037 -0.090 0.000 0.616 131 A CB -0.659 18.317 19.000 -0.041 0.000 0.823 131 A HN 0.989 nan 8.150 nan 0.000 0.442 132 N N -0.213 118.431 118.700 -0.093 0.000 2.706 132 N HA 0.353 5.093 4.740 -0.000 0.000 0.240 132 N C 0.692 176.163 175.510 -0.064 0.000 1.039 132 N CA 0.270 53.311 53.050 -0.016 0.000 0.888 132 N CB 0.779 39.294 38.487 0.046 0.000 1.128 132 N HN 0.101 nan 8.380 nan 0.000 0.512 133 G N 0.864 109.596 108.800 -0.113 0.000 2.625 133 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 133 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 133 G C 0.452 175.353 174.900 0.002 0.000 1.132 133 G CA 0.595 45.579 45.100 -0.193 0.000 0.782 133 G HN 0.602 nan 8.290 nan 0.000 0.538 134 Y N 1.365 121.695 120.300 0.049 0.000 2.466 134 Y HA 0.190 4.740 4.550 -0.000 0.000 0.272 134 Y C 1.766 177.721 175.900 0.093 0.000 1.169 134 Y CA -0.151 57.991 58.100 0.071 0.000 1.285 134 Y CB 0.276 38.753 38.460 0.028 0.000 1.078 134 Y HN 0.173 nan 8.280 nan 0.000 0.523 135 S N -0.247 115.600 115.700 0.244 0.000 2.580 135 S HA 0.067 4.537 4.470 -0.000 0.000 0.274 135 S C 1.007 175.714 174.600 0.178 0.000 1.329 135 S CA -0.710 57.617 58.200 0.213 0.000 1.036 135 S CB 1.286 64.636 63.200 0.249 0.000 0.919 135 S HN 0.181 nan 8.310 nan 0.000 0.515 136 E N 1.070 121.302 120.200 0.054 0.000 2.204 136 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 136 E C 1.701 178.264 176.600 -0.061 0.000 0.989 136 E CA 1.105 57.474 56.400 -0.051 0.000 0.824 136 E CB -0.446 29.152 29.700 -0.170 0.000 0.756 136 E HN 0.760 nan 8.360 nan 0.000 0.477 137 H N -0.980 118.169 119.070 0.131 0.000 2.423 137 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 137 H C 1.890 177.359 175.328 0.235 0.000 1.075 137 H CA 0.925 57.059 56.048 0.144 0.000 1.342 137 H CB -0.285 29.543 29.762 0.110 0.000 1.395 137 H HN 0.153 nan 8.280 nan 0.000 0.530 138 F N 1.296 121.356 119.950 0.183 0.000 2.163 138 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 138 F C 2.346 178.245 175.800 0.164 0.000 1.094 138 F CA 0.406 58.515 58.000 0.183 0.000 1.290 138 F CB -0.675 38.398 39.000 0.122 0.000 1.017 138 F HN -0.188 nan 8.300 nan 0.000 0.483 139 V N 0.561 120.497 119.914 0.037 0.000 2.282 139 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 139 V C 2.453 178.492 176.094 -0.090 0.000 1.057 139 V CA 2.281 64.523 62.300 -0.096 0.000 1.032 139 V CB -0.552 31.252 31.823 -0.033 0.000 0.645 139 V HN 0.256 nan 8.190 nan 0.000 0.447 140 E N -0.912 119.290 120.200 0.003 0.000 2.152 140 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 140 E C 1.893 178.526 176.600 0.055 0.000 0.983 140 E CA 1.005 57.419 56.400 0.023 0.000 0.818 140 E CB -0.372 29.364 29.700 0.060 0.000 0.758 140 E HN 0.662 nan 8.360 nan 0.000 0.467 141 F N 1.025 120.946 119.950 -0.049 0.000 2.206 141 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 141 F C 2.077 177.803 175.800 -0.123 0.000 1.090 141 F CA 0.702 58.680 58.000 -0.037 0.000 1.323 141 F CB -0.214 38.822 39.000 0.061 0.000 1.028 141 F HN -0.210 nan 8.300 nan 0.000 0.492 142 V N 0.927 120.616 119.914 -0.375 0.000 2.295 142 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 142 V C 2.442 178.350 176.094 -0.309 0.000 1.049 142 V CA 2.217 64.246 62.300 -0.452 0.000 1.024 142 V CB -0.693 30.837 31.823 -0.490 0.000 0.648 142 V HN 0.260 nan 8.190 nan 0.000 0.447 143 K N -0.563 119.709 120.400 -0.213 0.000 2.074 143 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 143 K C 2.083 178.589 176.600 -0.157 0.000 1.048 143 K CA 1.714 57.912 56.287 -0.149 0.000 0.926 143 K CB -0.393 32.048 32.500 -0.097 0.000 0.713 143 K HN 0.282 nan 8.250 nan 0.000 0.444 144 L N 0.701 121.813 121.223 -0.185 0.000 2.027 144 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 144 L C 2.005 178.732 176.870 -0.240 0.000 1.074 144 L CA 1.422 56.154 54.840 -0.180 0.000 0.745 144 L CB -0.286 41.697 42.059 -0.127 0.000 0.898 144 L HN -0.109 nan 8.230 nan 0.000 0.433 145 V N -0.017 119.685 119.914 -0.354 0.000 2.343 145 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 145 V C 2.787 178.830 176.094 -0.085 0.000 1.051 145 V CA 1.756 63.917 62.300 -0.233 0.000 1.036 145 V CB -0.829 30.757 31.823 -0.394 0.000 0.654 145 V HN 0.493 nan 8.190 nan 0.000 0.451 146 R N 1.526 121.946 120.500 -0.133 0.000 2.080 146 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 146 R C 2.161 178.414 176.300 -0.079 0.000 1.137 146 R CA 2.242 58.295 56.100 -0.078 0.000 0.943 146 R CB -1.208 29.036 30.300 -0.094 0.000 0.846 146 R HN 0.420 nan 8.270 nan 0.000 0.431 147 A N 0.636 123.383 122.820 -0.120 0.000 1.902 147 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 147 A C 2.111 179.576 177.584 -0.198 0.000 1.181 147 A CA 1.853 53.813 52.037 -0.129 0.000 0.623 147 A CB -0.454 18.472 19.000 -0.124 0.000 0.818 147 A HN 0.434 nan 8.150 nan 0.000 0.443 148 K N -1.781 118.430 120.400 -0.315 0.000 2.097 148 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 148 K C -0.600 175.493 176.600 -0.845 0.000 1.050 148 K CA 0.954 56.858 56.287 -0.639 0.000 0.938 148 K CB -0.085 31.868 32.500 -0.911 0.000 0.718 148 K HN 0.500 nan 8.250 nan 0.000 0.442 149 F N 0.505 120.380 119.950 -0.125 0.000 2.531 149 F HA 0.238 4.765 4.527 -0.000 0.000 0.333 149 F C -1.954 173.846 175.800 -0.000 0.000 1.292 149 F CA -2.302 55.637 58.000 -0.102 0.000 1.184 149 F CB 1.310 40.134 39.000 -0.294 0.000 1.426 149 F HN -0.110 nan 8.300 nan 0.000 0.559 150 P HA -0.125 nan 4.420 nan 0.000 0.225 150 P C 0.407 177.757 177.300 0.084 0.000 1.148 150 P CA 1.400 64.538 63.100 0.064 0.000 0.779 150 P CB 0.383 32.096 31.700 0.021 0.000 0.780 151 E N -2.054 118.232 120.200 0.143 0.000 2.526 151 E HA 0.065 4.415 4.350 -0.000 0.000 0.208 151 E C -0.159 176.421 176.600 -0.033 0.000 0.997 151 E CA -0.220 56.214 56.400 0.057 0.000 0.961 151 E CB -0.043 29.675 29.700 0.030 0.000 1.030 151 E HN 0.433 nan 8.360 nan 0.000 0.483 152 H N 0.560 119.609 119.070 -0.035 0.000 2.511 152 H HA 0.198 4.754 4.556 -0.000 0.000 0.346 152 H C -0.133 175.057 175.328 -0.230 0.000 1.128 152 H CA 0.225 56.188 56.048 -0.141 0.000 1.342 152 H CB 1.089 30.766 29.762 -0.141 0.000 1.470 152 H HN -0.212 nan 8.280 nan 0.000 0.546 153 T N 3.946 118.272 114.554 -0.380 0.000 2.780 153 T HA 0.344 4.694 4.350 -0.000 0.000 0.294 153 T C 0.464 174.947 174.700 -0.361 0.000 0.949 153 T CA -0.402 61.358 62.100 -0.565 0.000 1.074 153 T CB 0.018 68.110 68.868 -1.294 0.000 0.910 153 T HN 0.335 nan 8.240 nan 0.000 0.501 154 I N 4.325 124.740 120.570 -0.257 0.000 2.330 154 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 154 I C 0.061 176.091 176.117 -0.144 0.000 1.001 154 I CA -0.548 60.664 61.300 -0.146 0.000 1.193 154 I CB 1.306 39.238 38.000 -0.113 0.000 1.345 154 I HN 0.427 nan 8.210 nan 0.000 0.461 155 M N 5.820 125.364 119.600 -0.092 0.000 2.188 155 M HA 0.610 5.090 4.480 -0.000 0.000 0.357 155 M C -0.225 176.088 176.300 0.022 0.000 1.204 155 M CA -0.142 55.109 55.300 -0.082 0.000 1.095 155 M CB 1.621 34.157 32.600 -0.107 0.000 1.604 155 M HN 0.673 nan 8.290 nan 0.000 0.464 156 A N 2.558 125.412 122.820 0.057 0.000 2.408 156 A HA 0.920 5.240 4.320 -0.000 0.000 0.295 156 A C -0.529 177.195 177.584 0.235 0.000 1.040 156 A CA -0.458 51.719 52.037 0.233 0.000 0.707 156 A CB 1.379 20.468 19.000 0.148 0.000 1.235 156 A HN 0.914 nan 8.150 nan 0.000 0.418 157 G N 0.864 109.800 108.800 0.226 0.000 2.663 157 G HA2 0.593 4.553 3.960 -0.000 0.000 0.299 157 G HA3 0.593 4.553 3.960 -0.000 0.000 0.299 157 G C -1.743 173.047 174.900 -0.183 0.000 1.372 157 G CA -0.706 44.416 45.100 0.037 0.000 0.781 157 G HN 0.634 nan 8.290 nan 0.000 0.491 158 N N -0.938 117.659 118.700 -0.172 0.000 2.335 158 N HA 0.755 5.495 4.740 -0.000 0.000 0.304 158 N C -0.133 175.342 175.510 -0.058 0.000 1.135 158 N CA -0.439 52.565 53.050 -0.076 0.000 0.817 158 N CB 2.293 40.745 38.487 -0.057 0.000 1.294 158 N HN 0.816 nan 8.380 nan 0.000 0.497 159 V N -1.928 117.950 119.914 -0.060 0.000 3.158 159 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 159 V C 0.150 176.241 176.094 -0.004 0.000 1.181 159 V CA -0.761 61.495 62.300 -0.073 0.000 1.054 159 V CB 1.694 33.288 31.823 -0.383 0.000 1.085 159 V HN 0.444 nan 8.190 nan 0.000 0.446 160 V N -2.308 117.630 119.914 0.040 0.000 3.392 160 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 160 V C 0.357 176.250 176.094 -0.335 0.000 1.561 160 V CA 0.690 62.896 62.300 -0.156 0.000 1.056 160 V CB -0.450 31.245 31.823 -0.212 0.000 0.882 160 V HN 1.374 nan 8.190 nan 0.000 0.440 161 T N -3.484 110.991 114.554 -0.132 0.000 2.909 161 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 161 T C 1.054 175.709 174.700 -0.076 0.000 1.073 161 T CA 0.250 62.267 62.100 -0.140 0.000 0.999 161 T CB 1.606 70.442 68.868 -0.054 0.000 1.098 161 T HN 0.306 nan 8.240 nan 0.000 0.477 162 G N 0.959 109.717 108.800 -0.071 0.000 2.443 162 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 162 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 162 G C 1.308 176.183 174.900 -0.040 0.000 1.131 162 G CA 0.880 45.945 45.100 -0.059 0.000 0.775 162 G HN 0.923 nan 8.290 nan 0.000 0.547 163 E N 0.322 120.515 120.200 -0.012 0.000 2.110 163 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 163 E C 2.192 178.778 176.600 -0.023 0.000 0.988 163 E CA 1.128 57.528 56.400 -0.000 0.000 0.804 163 E CB -0.437 29.282 29.700 0.032 0.000 0.745 163 E HN 0.365 nan 8.360 nan 0.000 0.458 164 M N 0.772 120.335 119.600 -0.060 0.000 2.288 164 M HA 0.017 4.497 4.480 -0.000 0.000 0.266 164 M C 2.112 178.320 176.300 -0.152 0.000 1.072 164 M CA 0.574 55.770 55.300 -0.173 0.000 1.132 164 M CB -0.117 32.160 32.600 -0.539 0.000 1.386 164 M HN -0.009 nan 8.290 nan 0.000 0.432 165 V N 0.263 120.103 119.914 -0.123 0.000 2.255 165 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 165 V C 2.093 178.151 176.094 -0.060 0.000 1.051 165 V CA 2.213 64.460 62.300 -0.087 0.000 1.018 165 V CB -0.731 31.044 31.823 -0.081 0.000 0.641 165 V HN 0.492 nan 8.190 nan 0.000 0.445 166 E N -0.446 119.724 120.200 -0.049 0.000 2.085 166 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 166 E C 2.254 178.832 176.600 -0.036 0.000 0.994 166 E CA 1.476 57.856 56.400 -0.033 0.000 0.801 166 E CB -0.150 29.537 29.700 -0.023 0.000 0.743 166 E HN 0.522 nan 8.360 nan 0.000 0.453 167 E N 0.884 121.058 120.200 -0.043 0.000 2.077 167 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 167 E C 1.918 178.484 176.600 -0.057 0.000 0.989 167 E CA 0.963 57.337 56.400 -0.042 0.000 0.800 167 E CB -0.125 29.553 29.700 -0.038 0.000 0.746 167 E HN 0.202 nan 8.360 nan 0.000 0.452 168 L N -0.142 121.039 121.223 -0.069 0.000 2.141 168 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 168 L C 2.381 179.204 176.870 -0.079 0.000 1.094 168 L CA 0.751 55.537 54.840 -0.090 0.000 0.763 168 L CB -0.303 41.714 42.059 -0.071 0.000 0.908 168 L HN 0.196 nan 8.230 nan 0.000 0.437 169 I N -0.323 120.218 120.570 -0.049 0.000 2.233 169 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 169 I C 2.324 178.424 176.117 -0.028 0.000 1.093 169 I CA 1.177 62.461 61.300 -0.027 0.000 1.380 169 I CB -0.143 37.855 38.000 -0.004 0.000 1.067 169 I HN 0.198 nan 8.210 nan 0.000 0.413 170 L N -0.082 121.123 121.223 -0.030 0.000 2.191 170 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 170 L C 2.295 179.141 176.870 -0.041 0.000 1.103 170 L CA 0.955 55.779 54.840 -0.027 0.000 0.769 170 L CB -0.456 41.589 42.059 -0.023 0.000 0.908 170 L HN 0.159 nan 8.230 nan 0.000 0.438 171 S N -0.818 114.845 115.700 -0.062 0.000 2.562 171 S HA 0.170 4.640 4.470 -0.000 0.000 0.221 171 S C 1.424 175.965 174.600 -0.099 0.000 0.975 171 S CA 0.785 58.935 58.200 -0.083 0.000 0.918 171 S CB 0.603 63.738 63.200 -0.108 0.000 0.772 171 S HN 0.663 nan 8.310 nan 0.000 0.531 172 G N 0.560 109.310 108.800 -0.084 0.000 2.318 172 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.172 172 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.172 172 G C 0.097 174.948 174.900 -0.082 0.000 1.002 172 G CA -0.306 44.747 45.100 -0.078 0.000 0.697 172 G HN 0.678 nan 8.290 nan 0.000 0.483 173 A N 0.560 123.322 122.820 -0.096 0.000 2.388 173 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 173 A C 1.000 178.558 177.584 -0.043 0.000 1.095 173 A CA 0.713 52.697 52.037 -0.089 0.000 0.791 173 A CB 0.380 19.323 19.000 -0.095 0.000 1.029 173 A HN 0.175 nan 8.150 nan 0.000 0.489 174 D N 0.978 121.343 120.400 -0.057 0.000 2.259 174 D HA 0.117 4.756 4.640 -0.000 0.000 0.216 174 D C 0.096 176.430 176.300 0.058 0.000 0.961 174 D CA 1.314 55.321 54.000 0.012 0.000 0.878 174 D CB 0.239 40.983 40.800 -0.092 0.000 1.009 174 D HN 0.560 nan 8.370 nan 0.000 0.490 175 I N 2.013 122.548 120.570 -0.059 0.000 2.466 175 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 175 I C -0.733 175.354 176.117 -0.049 0.000 1.026 175 I CA -0.775 60.497 61.300 -0.048 0.000 1.078 175 I CB 2.690 40.539 38.000 -0.252 0.000 1.249 175 I HN -0.261 nan 8.210 nan 0.000 0.429 176 I N 5.303 125.869 120.570 -0.007 0.000 2.336 176 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 176 I C 0.110 176.219 176.117 -0.014 0.000 0.991 176 I CA -0.893 60.403 61.300 -0.007 0.000 1.227 176 I CB 1.124 39.116 38.000 -0.012 0.000 1.366 176 I HN 0.508 nan 8.210 nan 0.000 0.466 177 K N 5.087 125.480 120.400 -0.012 0.000 2.316 177 K HA 0.444 4.764 4.320 -0.000 0.000 0.289 177 K C -0.664 175.926 176.600 -0.016 0.000 1.070 177 K CA -0.349 55.927 56.287 -0.018 0.000 0.928 177 K CB 1.221 33.709 32.500 -0.020 0.000 1.039 177 K HN 0.310 nan 8.250 nan 0.000 0.480 178 V N 2.294 122.203 119.914 -0.008 0.000 2.370 178 V HA 0.693 4.813 4.120 -0.000 0.000 0.283 178 V C 0.283 176.380 176.094 0.004 0.000 1.023 178 V CA -0.565 61.728 62.300 -0.012 0.000 0.857 178 V CB 1.264 33.078 31.823 -0.015 0.000 0.985 178 V HN 0.987 nan 8.190 nan 0.000 0.443 179 G N 3.542 112.344 108.800 0.003 0.000 2.196 179 G HA2 0.336 4.296 3.960 -0.000 0.000 0.215 179 G HA3 0.336 4.296 3.960 -0.000 0.000 0.215 179 G C -1.614 173.297 174.900 0.018 0.000 1.640 179 G CA -0.613 44.496 45.100 0.016 0.000 0.946 179 G HN 0.640 nan 8.290 nan 0.000 0.710 180 V N 2.493 122.428 119.914 0.035 0.000 2.462 180 V HA 0.867 4.987 4.120 -0.000 0.000 0.288 180 V C 0.990 177.103 176.094 0.033 0.000 1.020 180 V CA 0.649 62.969 62.300 0.033 0.000 0.857 180 V CB 0.534 32.389 31.823 0.054 0.000 1.013 180 V HN 2.554 nan 8.190 nan 0.000 0.431 181 G N 6.570 115.378 108.800 0.014 0.000 2.981 181 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.199 181 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.199 181 G C -1.474 173.427 174.900 0.002 0.000 1.586 181 G CA 0.325 45.428 45.100 0.005 0.000 1.162 181 G HN 0.585 nan 8.290 nan 0.000 0.538 182 P HA 0.173 nan 4.420 nan 0.000 0.223 182 P C 1.438 178.760 177.300 0.036 0.000 1.144 182 P CA 1.449 64.549 63.100 0.001 0.000 0.783 182 P CB -0.340 31.341 31.700 -0.031 0.000 0.771 183 G N 0.543 109.367 108.800 0.040 0.000 2.265 183 G HA2 0.050 4.010 3.960 -0.000 0.000 0.240 183 G HA3 0.050 4.010 3.960 -0.000 0.000 0.240 183 G C 1.334 176.278 174.900 0.073 0.000 1.270 183 G CA 0.465 45.602 45.100 0.061 0.000 0.901 183 G HN 0.235 nan 8.290 nan 0.000 0.507 184 S N 1.132 116.900 115.700 0.114 0.000 2.380 184 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 184 S C 1.989 176.660 174.600 0.118 0.000 1.043 184 S CA 2.108 60.388 58.200 0.133 0.000 1.038 184 S CB -0.506 62.809 63.200 0.193 0.000 0.872 184 S HN 1.330 nan 8.310 nan 0.000 0.456 185 V N -1.429 118.542 119.914 0.096 0.000 3.578 185 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 185 V C 1.191 177.278 176.094 -0.012 0.000 1.376 185 V CA -0.571 61.738 62.300 0.014 0.000 1.083 185 V CB -1.468 30.291 31.823 -0.107 0.000 0.911 185 V HN 0.699 nan 8.190 nan 0.000 0.433 186 C N 3.190 122.491 119.300 0.001 0.000 2.657 186 C HA 0.488 4.948 4.460 -0.000 0.000 0.420 186 C C 1.618 176.607 174.990 -0.002 0.000 1.323 186 C CA 1.178 60.192 59.018 -0.007 0.000 1.894 186 C CB 0.303 28.042 27.740 -0.001 0.000 2.681 186 C HN 0.811 nan 8.230 nan 0.000 0.613 187 T N 0.364 114.913 114.554 -0.008 0.000 3.393 187 T HA 0.107 4.457 4.350 -0.000 0.000 0.298 187 T C 1.004 175.698 174.700 -0.010 0.000 1.004 187 T CA 0.389 62.485 62.100 -0.007 0.000 0.956 187 T CB -0.416 68.447 68.868 -0.008 0.000 1.182 187 T HN 0.907 nan 8.240 nan 0.000 0.497 188 T N 0.887 115.435 114.554 -0.011 0.000 2.788 188 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 188 T C 1.953 176.645 174.700 -0.013 0.000 1.044 188 T CA 0.587 62.679 62.100 -0.012 0.000 1.139 188 T CB -0.347 68.515 68.868 -0.010 0.000 0.867 188 T HN 0.416 nan 8.240 nan 0.000 0.454 189 R N 0.512 121.004 120.500 -0.013 0.000 2.081 189 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 189 R C 2.823 179.112 176.300 -0.017 0.000 1.131 189 R CA 1.758 57.847 56.100 -0.017 0.000 0.960 189 R CB -0.834 29.454 30.300 -0.020 0.000 0.856 189 R HN 0.363 nan 8.270 nan 0.000 0.436 190 T N 0.715 115.260 114.554 -0.014 0.000 2.857 190 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 190 T C 1.540 176.232 174.700 -0.013 0.000 1.048 190 T CA 1.152 63.244 62.100 -0.013 0.000 1.139 190 T CB 0.124 68.987 68.868 -0.009 0.000 0.874 190 T HN 0.225 nan 8.240 nan 0.000 0.455 191 K N 0.163 120.555 120.400 -0.013 0.000 2.334 191 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 191 K C 2.131 178.723 176.600 -0.014 0.000 1.045 191 K CA 1.115 57.395 56.287 -0.013 0.000 1.004 191 K CB 0.442 32.935 32.500 -0.012 0.000 0.837 191 K HN 0.370 nan 8.250 nan 0.000 0.510 192 T N -4.568 109.976 114.554 -0.016 0.000 2.993 192 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 192 T C 1.360 176.048 174.700 -0.021 0.000 0.939 192 T CA 0.520 62.609 62.100 -0.018 0.000 0.886 192 T CB 0.841 69.697 68.868 -0.019 0.000 1.209 192 T HN 0.196 nan 8.240 nan 0.000 0.518 193 G N 1.237 110.024 108.800 -0.021 0.000 2.155 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 193 G C 0.034 174.918 174.900 -0.027 0.000 0.983 193 G CA 0.286 45.372 45.100 -0.025 0.000 0.676 193 G HN 0.840 nan 8.290 nan 0.000 0.528 194 V N -0.005 119.895 119.914 -0.023 0.000 2.532 194 V HA 0.930 5.050 4.120 -0.000 0.000 0.295 194 V C 0.806 176.897 176.094 -0.006 0.000 1.041 194 V CA 0.574 62.861 62.300 -0.021 0.000 0.926 194 V CB 1.408 33.212 31.823 -0.033 0.000 0.992 194 V HN 1.561 nan 8.190 nan 0.000 0.457 195 G N 2.835 111.647 108.800 0.020 0.000 2.324 195 G HA2 0.424 4.384 3.960 -0.000 0.000 0.293 195 G HA3 0.424 4.384 3.960 -0.000 0.000 0.293 195 G C -2.342 172.636 174.900 0.130 0.000 1.297 195 G CA -0.508 44.623 45.100 0.052 0.000 0.853 195 G HN 0.556 nan 8.290 nan 0.000 0.535 196 Y N -0.121 120.147 120.300 -0.053 0.000 2.521 196 Y HA 0.552 5.102 4.550 -0.000 0.000 0.332 196 Y C -2.395 173.450 175.900 -0.091 0.000 1.121 196 Y CA -1.269 56.794 58.100 -0.062 0.000 1.037 196 Y CB 2.901 41.335 38.460 -0.043 0.000 1.330 196 Y HN 0.525 nan 8.280 nan 0.000 0.452 197 P HA 0.051 nan 4.420 nan 0.000 0.266 197 P C -0.100 177.136 177.300 -0.108 0.000 1.195 197 P CA 0.190 63.203 63.100 -0.145 0.000 0.768 197 P CB 1.067 32.640 31.700 -0.211 0.000 0.838 198 Q N 2.679 122.306 119.800 -0.289 0.000 2.119 198 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 198 Q C 1.578 177.360 176.000 -0.364 0.000 0.972 198 Q CA 1.513 57.110 55.803 -0.343 0.000 0.847 198 Q CB -0.960 27.464 28.738 -0.523 0.000 0.903 198 Q HN 0.380 nan 8.270 nan 0.000 0.433 199 L N -0.407 120.486 121.223 -0.550 0.000 2.017 199 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 199 L C 2.090 178.887 176.870 -0.122 0.000 1.073 199 L CA 2.038 56.712 54.840 -0.276 0.000 0.745 199 L CB -0.676 41.206 42.059 -0.296 0.000 0.894 199 L HN 0.119 nan 8.230 nan 0.000 0.432 200 S N -0.307 115.339 115.700 -0.089 0.000 2.399 200 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 200 S C 2.052 176.722 174.600 0.115 0.000 1.022 200 S CA 0.905 59.122 58.200 0.029 0.000 0.983 200 S CB -0.550 62.683 63.200 0.055 0.000 0.803 200 S HN 0.650 nan 8.310 nan 0.000 0.480 201 A N 1.403 124.297 122.820 0.123 0.000 1.845 201 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 201 A C 2.347 179.915 177.584 -0.026 0.000 1.195 201 A CA 1.676 53.722 52.037 0.014 0.000 0.616 201 A CB -1.083 17.929 19.000 0.020 0.000 0.832 201 A HN 0.330 nan 8.150 nan 0.000 0.443 202 V N 0.685 120.599 119.914 0.001 0.000 2.332 202 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 202 V C 2.468 178.570 176.094 0.014 0.000 1.055 202 V CA 1.739 64.051 62.300 0.020 0.000 1.038 202 V CB -0.695 31.176 31.823 0.079 0.000 0.651 202 V HN 0.505 nan 8.190 nan 0.000 0.450 203 I N 0.157 120.737 120.570 0.016 0.000 2.127 203 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 203 I C 2.521 178.638 176.117 0.000 0.000 1.075 203 I CA 1.980 63.293 61.300 0.023 0.000 1.334 203 I CB -1.015 36.990 38.000 0.008 0.000 1.040 203 I HN 0.479 nan 8.210 nan 0.000 0.405 204 E N -0.263 119.930 120.200 -0.011 0.000 2.076 204 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 204 E C 2.366 178.927 176.600 -0.065 0.000 0.979 204 E CA 1.249 57.633 56.400 -0.027 0.000 0.807 204 E CB -0.098 29.587 29.700 -0.025 0.000 0.761 204 E HN 0.438 nan 8.360 nan 0.000 0.454 205 C N 0.804 120.054 119.300 -0.084 0.000 2.440 205 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 205 C C 2.867 177.763 174.990 -0.156 0.000 1.295 205 C CA 0.688 59.643 59.018 -0.105 0.000 1.738 205 C CB -0.831 26.853 27.740 -0.094 0.000 1.987 205 C HN 0.511 nan 8.230 nan 0.000 0.492 206 A N 0.729 123.440 122.820 -0.182 0.000 1.877 206 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 206 A C 1.886 179.125 177.584 -0.576 0.000 1.186 206 A CA 2.139 53.923 52.037 -0.421 0.000 0.620 206 A CB -0.702 18.158 19.000 -0.234 0.000 0.822 206 A HN 0.510 nan 8.150 nan 0.000 0.443 207 D N -0.560 119.696 120.400 -0.240 0.000 2.116 207 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 207 D C 2.281 178.513 176.300 -0.112 0.000 0.998 207 D CA 1.647 55.575 54.000 -0.121 0.000 0.836 207 D CB -0.266 40.516 40.800 -0.031 0.000 0.951 207 D HN 0.365 nan 8.370 nan 0.000 0.449 208 S N -0.507 115.125 115.700 -0.114 0.000 2.356 208 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 208 S C 1.962 176.520 174.600 -0.071 0.000 1.032 208 S CA 1.343 59.499 58.200 -0.073 0.000 1.005 208 S CB -0.109 63.050 63.200 -0.068 0.000 0.867 208 S HN 0.319 nan 8.310 nan 0.000 0.449 209 A N 0.761 123.507 122.820 -0.123 0.000 1.877 209 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 209 A C 1.709 179.303 177.584 0.016 0.000 1.186 209 A CA 1.756 53.753 52.037 -0.066 0.000 0.620 209 A CB -1.109 17.847 19.000 -0.074 0.000 0.822 209 A HN 0.787 nan 8.150 nan 0.000 0.443 210 H N -1.154 117.889 119.070 -0.045 0.000 2.457 210 H HA -0.006 4.550 4.556 -0.000 0.000 0.294 210 H C 2.268 177.575 175.328 -0.035 0.000 1.064 210 H CA 0.108 56.120 56.048 -0.061 0.000 1.330 210 H CB -0.027 29.717 29.762 -0.029 0.000 1.395 210 H HN 0.550 nan 8.280 nan 0.000 0.541 211 G N 0.795 109.647 108.800 0.085 0.000 2.479 211 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 211 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 211 G C 1.294 176.213 174.900 0.032 0.000 1.115 211 G CA 0.518 45.646 45.100 0.047 0.000 0.757 211 G HN 0.300 nan 8.290 nan 0.000 0.560 212 L N -1.101 120.139 121.223 0.029 0.000 2.667 212 L HA 0.285 4.625 4.340 -0.000 0.000 0.232 212 L C 0.845 177.728 176.870 0.023 0.000 1.138 212 L CA -0.154 54.699 54.840 0.021 0.000 0.921 212 L CB 0.208 42.276 42.059 0.015 0.000 1.180 212 L HN 0.110 nan 8.230 nan 0.000 0.487 213 K N 0.215 120.624 120.400 0.016 0.000 3.088 213 K HA -0.175 4.145 4.320 -0.000 0.000 0.273 213 K C 0.646 177.213 176.600 -0.055 0.000 1.111 213 K CA 0.461 56.736 56.287 -0.019 0.000 0.803 213 K CB -1.664 30.844 32.500 0.013 0.000 1.226 213 K HN 0.550 nan 8.250 nan 0.000 0.485 214 G N -0.775 108.000 108.800 -0.041 0.000 2.568 214 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 214 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 214 G C -0.841 173.954 174.900 -0.175 0.000 1.347 214 G CA -0.520 44.578 45.100 -0.004 0.000 1.039 214 G HN 0.281 nan 8.290 nan 0.000 0.523 215 H N -1.918 117.249 119.070 0.162 0.000 2.928 215 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 215 H C -0.228 175.170 175.328 0.115 0.000 1.186 215 H CA -0.563 55.584 56.048 0.164 0.000 1.134 215 H CB 2.230 32.071 29.762 0.131 0.000 1.824 215 H HN 0.648 nan 8.280 nan 0.000 0.554 216 I N -0.756 119.978 120.570 0.274 0.000 2.892 216 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 216 I C -1.146 175.094 176.117 0.205 0.000 1.078 216 I CA -1.067 60.326 61.300 0.155 0.000 1.032 216 I CB 2.224 40.263 38.000 0.065 0.000 1.229 216 I HN 0.384 nan 8.210 nan 0.000 0.435 217 I N 2.870 123.492 120.570 0.087 0.000 2.339 217 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 217 I C 0.365 176.510 176.117 0.047 0.000 0.994 217 I CA -0.375 60.971 61.300 0.078 0.000 1.191 217 I CB 1.868 39.843 38.000 -0.041 0.000 1.343 217 I HN 0.649 nan 8.210 nan 0.000 0.458 218 S N 4.516 120.239 115.700 0.038 0.000 2.429 218 S HA 0.028 4.498 4.470 -0.000 0.000 0.292 218 S C -0.334 174.294 174.600 0.047 0.000 1.183 218 S CA -0.299 57.924 58.200 0.039 0.000 1.088 218 S CB -0.295 62.924 63.200 0.032 0.000 1.018 218 S HN 0.498 nan 8.310 nan 0.000 0.511 219 D N 3.978 124.407 120.400 0.048 0.000 2.454 219 D HA 0.584 5.224 4.640 -0.000 0.000 0.225 219 D C 0.274 176.611 176.300 0.062 0.000 1.081 219 D CA 0.779 54.807 54.000 0.047 0.000 0.864 219 D CB 0.356 41.167 40.800 0.020 0.000 1.040 219 D HN 0.864 nan 8.370 nan 0.000 0.517 220 G N 1.599 110.451 108.800 0.087 0.000 2.663 220 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 220 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 220 G C 0.665 175.654 174.900 0.149 0.000 1.246 220 G CA -0.028 45.131 45.100 0.099 0.000 0.795 220 G HN 1.348 nan 8.290 nan 0.000 0.627 221 G N -1.739 107.154 108.800 0.154 0.000 2.279 221 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.223 221 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.223 221 G C 1.049 176.141 174.900 0.320 0.000 1.015 221 G CA 0.722 45.955 45.100 0.223 0.000 0.621 221 G HN 2.056 nan 8.290 nan 0.000 0.506 222 C N 2.744 122.178 119.300 0.223 0.000 2.627 222 C HA 0.544 5.004 4.460 -0.000 0.000 0.404 222 C C 1.998 176.993 174.990 0.009 0.000 1.340 222 C CA 0.996 60.037 59.018 0.037 0.000 1.758 222 C CB 0.118 27.794 27.740 -0.106 0.000 2.501 222 C HN 0.742 nan 8.230 nan 0.000 0.588 223 T N -1.669 112.890 114.554 0.009 0.000 3.023 223 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 223 T C 0.283 174.956 174.700 -0.046 0.000 1.038 223 T CA 0.194 62.289 62.100 -0.009 0.000 0.962 223 T CB -0.320 68.566 68.868 0.029 0.000 1.018 223 T HN 0.943 nan 8.240 nan 0.000 0.521 224 C N -1.576 117.684 119.300 -0.068 0.000 3.312 224 C HA 0.637 5.097 4.460 -0.000 0.000 0.332 224 C C -2.444 172.492 174.990 -0.090 0.000 1.340 224 C CA -1.508 57.467 59.018 -0.070 0.000 1.265 224 C CB 1.116 28.834 27.740 -0.037 0.000 1.563 224 C HN -0.067 nan 8.230 nan 0.000 0.471 225 P HA 0.074 nan 4.420 nan 0.000 0.219 225 P C 1.611 178.885 177.300 -0.045 0.000 1.146 225 P CA 2.452 65.520 63.100 -0.053 0.000 0.808 225 P CB -0.067 31.615 31.700 -0.030 0.000 0.779 226 G N 0.056 108.832 108.800 -0.040 0.000 2.402 226 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 226 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 226 G C 1.153 175.993 174.900 -0.100 0.000 1.162 226 G CA 0.774 45.859 45.100 -0.026 0.000 0.777 226 G HN 0.171 nan 8.290 nan 0.000 0.539 227 D N 0.335 120.609 120.400 -0.210 0.000 2.117 227 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 227 D C 2.745 178.664 176.300 -0.635 0.000 0.987 227 D CA 0.653 54.302 54.000 -0.585 0.000 0.829 227 D CB -0.536 39.920 40.800 -0.572 0.000 0.961 227 D HN 0.196 nan 8.370 nan 0.000 0.460 228 V N 1.323 121.050 119.914 -0.311 0.000 2.332 228 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 228 V C 2.493 178.590 176.094 0.004 0.000 1.055 228 V CA 1.878 64.078 62.300 -0.167 0.000 1.038 228 V CB -0.827 30.983 31.823 -0.021 0.000 0.651 228 V HN 0.212 nan 8.190 nan 0.000 0.450 229 A N -0.298 122.553 122.820 0.052 0.000 1.898 229 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 229 A C 2.281 179.954 177.584 0.149 0.000 1.181 229 A CA 1.914 54.042 52.037 0.152 0.000 0.620 229 A CB -0.406 18.641 19.000 0.078 0.000 0.819 229 A HN 0.557 nan 8.150 nan 0.000 0.442 230 K N -0.139 120.298 120.400 0.060 0.000 2.097 230 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 230 K C 2.311 179.065 176.600 0.258 0.000 1.049 230 K CA 1.019 57.453 56.287 0.245 0.000 0.933 230 K CB -0.349 32.291 32.500 0.233 0.000 0.717 230 K HN 0.432 nan 8.250 nan 0.000 0.442 231 A N 1.199 124.001 122.820 -0.030 0.000 1.873 231 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 231 A C 1.968 179.590 177.584 0.063 0.000 1.193 231 A CA 1.563 53.612 52.037 0.020 0.000 0.629 231 A CB -0.884 17.982 19.000 -0.222 0.000 0.826 231 A HN 0.201 nan 8.150 nan 0.000 0.447 232 F N 0.356 120.382 119.950 0.128 0.000 2.161 232 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 232 F C 2.657 178.551 175.800 0.156 0.000 1.089 232 F CA 1.074 59.152 58.000 0.130 0.000 1.282 232 F CB -0.993 38.053 39.000 0.077 0.000 1.010 232 F HN 0.278 nan 8.300 nan 0.000 0.485 233 G N -0.879 108.130 108.800 0.349 0.000 2.422 233 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.218 233 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.218 233 G C 1.774 176.917 174.900 0.405 0.000 1.140 233 G CA 0.662 45.915 45.100 0.255 0.000 0.775 233 G HN 0.448 nan 8.290 nan 0.000 0.545 234 A N -0.651 122.477 122.820 0.513 0.000 2.167 234 A HA 0.474 4.794 4.320 -0.000 0.000 0.214 234 A C 1.936 179.683 177.584 0.271 0.000 1.151 234 A CA 1.524 53.810 52.037 0.415 0.000 0.735 234 A CB -0.211 18.947 19.000 0.263 0.000 0.802 234 A HN 1.494 nan 8.150 nan 0.000 0.467 235 G N -2.485 106.482 108.800 0.280 0.000 2.227 235 G HA2 0.211 4.171 3.960 -0.000 0.000 0.168 235 G HA3 0.211 4.171 3.960 -0.000 0.000 0.168 235 G C 0.393 175.483 174.900 0.317 0.000 1.006 235 G CA -0.044 45.235 45.100 0.299 0.000 0.684 235 G HN 1.427 nan 8.290 nan 0.000 0.489 236 A N 0.763 123.716 122.820 0.221 0.000 2.546 236 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 236 A C 1.216 178.972 177.584 0.286 0.000 1.063 236 A CA 1.117 53.249 52.037 0.159 0.000 0.757 236 A CB 0.190 19.165 19.000 -0.043 0.000 0.991 236 A HN 0.289 nan 8.150 nan 0.000 0.503 237 D N 1.384 121.967 120.400 0.305 0.000 2.137 237 D HA 0.066 4.706 4.640 -0.000 0.000 0.202 237 D C -0.062 176.314 176.300 0.127 0.000 0.970 237 D CA 1.422 55.568 54.000 0.244 0.000 0.837 237 D CB 0.102 40.948 40.800 0.078 0.000 0.981 237 D HN 0.604 nan 8.370 nan 0.000 0.475 238 F N -0.194 119.862 119.950 0.176 0.000 2.598 238 F HA 0.454 4.981 4.527 -0.000 0.000 0.327 238 F C -0.088 175.639 175.800 -0.122 0.000 1.057 238 F CA -1.171 56.924 58.000 0.159 0.000 0.957 238 F CB 2.027 41.033 39.000 0.010 0.000 1.278 238 F HN -0.435 nan 8.300 nan 0.000 0.484 239 V N 2.491 122.450 119.914 0.074 0.000 2.531 239 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 239 V C -0.642 175.516 176.094 0.106 0.000 1.034 239 V CA -0.703 61.541 62.300 -0.093 0.000 0.865 239 V CB 1.893 33.476 31.823 -0.400 0.000 0.995 239 V HN 0.749 nan 8.190 nan 0.000 0.424 240 M N 6.339 125.991 119.600 0.087 0.000 2.268 240 M HA 0.670 5.150 4.480 -0.000 0.000 0.344 240 M C -1.865 174.515 176.300 0.134 0.000 1.106 240 M CA -0.406 54.974 55.300 0.134 0.000 1.010 240 M CB 1.119 33.776 32.600 0.096 0.000 1.649 240 M HN 0.538 nan 8.290 nan 0.000 0.443 241 L N 4.396 125.745 121.223 0.210 0.000 2.385 241 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 241 L C 0.445 177.480 176.870 0.276 0.000 0.990 241 L CA -0.496 54.441 54.840 0.161 0.000 0.821 241 L CB 1.990 44.037 42.059 -0.020 0.000 1.279 241 L HN 0.985 nan 8.230 nan 0.000 0.412 242 G N 1.002 109.922 108.800 0.199 0.000 2.834 242 G HA2 0.094 4.054 3.960 -0.000 0.000 0.204 242 G HA3 0.094 4.054 3.960 -0.000 0.000 0.204 242 G C 1.195 176.121 174.900 0.043 0.000 1.176 242 G CA 0.753 46.021 45.100 0.279 0.000 0.818 242 G HN 0.742 nan 8.290 nan 0.000 0.638 243 G N 1.207 109.998 108.800 -0.014 0.000 2.440 243 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 243 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 243 G C 1.853 176.551 174.900 -0.337 0.000 1.154 243 G CA 1.126 46.021 45.100 -0.341 0.000 0.767 243 G HN 0.365 nan 8.290 nan 0.000 0.552 244 M N -0.603 118.856 119.600 -0.235 0.000 2.374 244 M HA 0.136 4.616 4.480 -0.000 0.000 0.264 244 M C 1.596 177.744 176.300 -0.254 0.000 1.067 244 M CA 0.832 55.957 55.300 -0.292 0.000 1.103 244 M CB -0.009 32.356 32.600 -0.391 0.000 1.402 244 M HN 0.209 nan 8.290 nan 0.000 0.444 245 F N -0.503 119.434 119.950 -0.022 0.000 2.746 245 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 245 F C 1.736 177.584 175.800 0.080 0.000 1.113 245 F CA -0.500 57.557 58.000 0.095 0.000 1.367 245 F CB -0.498 38.524 39.000 0.037 0.000 1.111 245 F HN -0.025 nan 8.300 nan 0.000 0.590 246 S N -0.083 115.535 115.700 -0.137 0.000 2.566 246 S HA 0.378 4.848 4.470 -0.000 0.000 0.280 246 S C 1.438 175.841 174.600 -0.330 0.000 1.343 246 S CA 0.266 58.232 58.200 -0.390 0.000 1.036 246 S CB 0.859 63.330 63.200 -1.215 0.000 0.866 246 S HN 0.849 nan 8.310 nan 0.000 0.526 247 G N 1.244 109.922 108.800 -0.202 0.000 2.175 247 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 247 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 247 G C -0.112 174.650 174.900 -0.231 0.000 0.982 247 G CA 0.424 45.410 45.100 -0.189 0.000 0.641 247 G HN 1.052 nan 8.290 nan 0.000 0.527 248 H N -0.310 118.762 119.070 0.004 0.000 2.495 248 H HA 0.525 5.081 4.556 -0.000 0.000 0.350 248 H C 1.936 177.345 175.328 0.134 0.000 1.202 248 H CA 0.394 56.423 56.048 -0.032 0.000 1.322 248 H CB 0.959 30.713 29.762 -0.014 0.000 1.544 248 H HN 0.075 nan 8.280 nan 0.000 0.565 249 T N 0.309 115.042 114.554 0.299 0.000 2.759 249 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 249 T C 1.251 176.072 174.700 0.200 0.000 1.042 249 T CA 1.577 63.871 62.100 0.322 0.000 1.140 249 T CB -0.138 68.878 68.868 0.246 0.000 0.864 249 T HN 0.550 nan 8.240 nan 0.000 0.455 250 E N -0.045 120.248 120.200 0.155 0.000 2.427 250 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 250 E C 0.601 177.256 176.600 0.091 0.000 1.028 250 E CA -0.109 56.346 56.400 0.092 0.000 0.864 250 E CB -0.389 29.329 29.700 0.030 0.000 0.813 250 E HN 0.456 nan 8.360 nan 0.000 0.514 251 C N 1.587 120.968 119.300 0.134 0.000 2.652 251 C HA 0.492 4.951 4.460 -0.000 0.000 0.412 251 C C 1.025 176.075 174.990 0.100 0.000 1.294 251 C CA -1.042 58.045 59.018 0.115 0.000 2.127 251 C CB -0.118 27.704 27.740 0.136 0.000 2.691 251 C HN 0.440 nan 8.230 nan 0.000 0.615 252 A N 2.824 125.689 122.820 0.075 0.000 2.511 252 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 252 A C 0.684 178.313 177.584 0.076 0.000 1.069 252 A CA 0.762 52.838 52.037 0.066 0.000 0.763 252 A CB -0.617 18.399 19.000 0.026 0.000 1.001 252 A HN 2.246 nan 8.150 nan 0.000 0.498 253 G N -0.213 108.631 108.800 0.073 0.000 2.484 253 G HA2 0.567 4.527 3.960 -0.000 0.000 0.685 253 G HA3 0.567 4.527 3.960 -0.000 0.000 0.685 253 G C -0.641 174.289 174.900 0.050 0.000 1.294 253 G CA 0.213 45.355 45.100 0.069 0.000 0.879 253 G HN 1.722 nan 8.290 nan 0.000 0.646 254 E N -0.292 119.924 120.200 0.026 0.000 2.254 254 E HA 0.791 5.141 4.350 -0.000 0.000 0.261 254 E C 0.559 177.137 176.600 -0.037 0.000 1.051 254 E CA -0.177 56.217 56.400 -0.009 0.000 0.902 254 E CB 1.474 31.165 29.700 -0.014 0.000 1.168 254 E HN 1.758 nan 8.360 nan 0.000 0.423 255 V N 0.366 120.213 119.914 -0.112 0.000 2.614 255 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 255 V C 1.059 177.099 176.094 -0.090 0.000 1.049 255 V CA 0.604 62.803 62.300 -0.169 0.000 1.038 255 V CB 0.246 31.850 31.823 -0.365 0.000 0.980 255 V HN 0.947 nan 8.190 nan 0.000 0.481 262 K N 0.553 120.978 120.400 0.042 0.000 2.211 262 K HA 1.033 5.353 4.320 -0.000 0.000 0.275 262 K C 0.127 176.775 176.600 0.080 0.000 1.024 262 K CA 0.241 56.550 56.287 0.037 0.000 0.887 262 K CB 1.044 33.570 32.500 0.043 0.000 1.084 262 K HN 2.245 nan 8.250 nan 0.000 0.463 263 L N 0.810 122.060 121.223 0.045 0.000 2.376 263 L HA 0.936 5.276 4.340 -0.000 0.000 0.258 263 L C -0.321 176.589 176.870 0.067 0.000 1.013 263 L CA -1.303 53.580 54.840 0.072 0.000 0.822 263 L CB 1.746 43.834 42.059 0.049 0.000 1.388 263 L HN 0.720 nan 8.230 nan 0.000 0.413 264 K N 1.470 121.931 120.400 0.101 0.000 2.318 264 K HA 0.777 5.097 4.320 -0.000 0.000 0.249 264 K C -1.465 175.208 176.600 0.121 0.000 0.942 264 K CA -0.881 55.470 56.287 0.106 0.000 0.808 264 K CB 2.704 35.289 32.500 0.142 0.000 1.189 264 K HN 0.647 nan 8.250 nan 0.000 0.428 265 L N 2.398 123.705 121.223 0.139 0.000 2.349 265 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 265 L C -0.863 176.172 176.870 0.275 0.000 1.115 265 L CA 0.039 54.995 54.840 0.192 0.000 0.820 265 L CB 0.163 42.334 42.059 0.187 0.000 1.135 265 L HN 0.534 nan 8.230 nan 0.000 0.445 266 F N 6.050 126.046 119.950 0.078 0.000 2.536 266 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 266 F C -1.360 174.468 175.800 0.046 0.000 1.144 266 F CA -0.701 57.288 58.000 -0.019 0.000 0.924 266 F CB 1.002 39.989 39.000 -0.021 0.000 1.181 266 F HN 0.493 nan 8.300 nan 0.000 0.438 267 Y N 3.344 123.355 120.300 -0.482 0.000 2.524 267 Y HA 0.827 5.377 4.550 -0.000 0.000 0.347 267 Y C -0.009 175.609 175.900 -0.469 0.000 1.005 267 Y CA -1.732 56.130 58.100 -0.396 0.000 1.025 267 Y CB 0.740 39.085 38.460 -0.192 0.000 1.275 267 Y HN 0.757 nan 8.280 nan 0.000 0.460 268 G N 2.315 111.024 108.800 -0.152 0.000 2.559 268 G HA2 0.169 4.129 3.960 -0.000 0.000 0.235 268 G HA3 0.169 4.129 3.960 -0.000 0.000 0.235 268 G C 0.328 175.238 174.900 0.016 0.000 1.266 268 G CA -0.702 44.322 45.100 -0.127 0.000 0.847 268 G HN 0.940 nan 8.290 nan 0.000 0.583 269 M N 0.878 120.473 119.600 -0.008 0.000 2.213 269 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 269 M C 1.865 178.285 176.300 0.199 0.000 1.062 269 M CA 1.239 56.608 55.300 0.116 0.000 1.105 269 M CB 0.120 32.749 32.600 0.048 0.000 1.385 269 M HN 0.385 nan 8.290 nan 0.000 0.417 270 S N 0.155 115.921 115.700 0.110 0.000 2.588 270 S HA 0.144 4.614 4.470 -0.000 0.000 0.245 270 S C 0.481 175.115 174.600 0.057 0.000 1.021 270 S CA -0.519 57.744 58.200 0.105 0.000 1.006 270 S CB -0.027 63.216 63.200 0.072 0.000 0.830 270 S HN 0.469 nan 8.310 nan 0.000 0.468 271 S N 1.027 116.762 115.700 0.059 0.000 2.608 271 S HA 0.207 4.677 4.470 -0.000 0.000 0.261 271 S C 0.665 175.250 174.600 -0.025 0.000 1.314 271 S CA -0.473 57.737 58.200 0.016 0.000 0.992 271 S CB 0.493 63.716 63.200 0.038 0.000 0.935 271 S HN 0.145 nan 8.310 nan 0.000 0.564 272 D N 1.207 121.575 120.400 -0.053 0.000 2.149 272 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 272 D C 1.919 178.127 176.300 -0.153 0.000 0.990 272 D CA 1.624 55.575 54.000 -0.082 0.000 0.839 272 D CB -0.781 39.976 40.800 -0.073 0.000 0.948 272 D HN 0.690 nan 8.370 nan 0.000 0.460 273 T N 0.591 115.009 114.554 -0.225 0.000 2.746 273 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 273 T C 1.977 176.358 174.700 -0.531 0.000 1.039 273 T CA 1.519 63.356 62.100 -0.438 0.000 1.142 273 T CB -0.187 68.291 68.868 -0.649 0.000 0.866 273 T HN 0.200 nan 8.240 nan 0.000 0.444 274 A N 0.895 123.504 122.820 -0.351 0.000 1.898 274 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 274 A C 2.612 180.120 177.584 -0.127 0.000 1.181 274 A CA 1.650 53.596 52.037 -0.152 0.000 0.620 274 A CB -0.861 18.250 19.000 0.185 0.000 0.819 274 A HN 0.377 nan 8.150 nan 0.000 0.442 275 M N 0.326 119.880 119.600 -0.076 0.000 2.108 275 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 275 M C 2.112 178.348 176.300 -0.107 0.000 1.066 275 M CA 1.930 57.200 55.300 -0.049 0.000 1.107 275 M CB -1.581 31.000 32.600 -0.032 0.000 1.356 275 M HN 0.721 nan 8.290 nan 0.000 0.406 276 N N -0.385 118.215 118.700 -0.167 0.000 2.188 276 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 276 N C 1.734 177.101 175.510 -0.239 0.000 1.018 276 N CA 1.497 54.441 53.050 -0.177 0.000 0.858 276 N CB -0.490 37.888 38.487 -0.183 0.000 0.989 276 N HN 0.551 nan 8.380 nan 0.000 0.426 277 K N 0.037 120.200 120.400 -0.395 0.000 2.155 277 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 277 K C 0.366 176.595 176.600 -0.618 0.000 1.052 277 K CA 0.981 56.926 56.287 -0.570 0.000 0.948 277 K CB 0.253 32.256 32.500 -0.828 0.000 0.728 277 K HN 0.254 nan 8.250 nan 0.000 0.448 284 E N -0.525 119.703 120.200 0.047 0.000 3.388 284 E HA 0.522 4.872 4.350 -0.000 0.000 0.214 284 E C 0.416 177.066 176.600 0.084 0.000 1.040 284 E CA -0.233 56.190 56.400 0.038 0.000 1.327 284 E CB -0.380 29.321 29.700 0.001 0.000 1.243 284 E HN 0.673 nan 8.360 nan 0.000 0.444 285 Y N 1.119 121.395 120.300 -0.041 0.000 2.243 285 Y HA 0.204 4.754 4.550 -0.000 0.000 0.293 285 Y C 0.793 176.657 175.900 -0.059 0.000 1.124 285 Y CA 1.165 59.237 58.100 -0.047 0.000 1.159 285 Y CB 0.573 39.027 38.460 -0.009 0.000 1.008 285 Y HN 0.171 nan 8.280 nan 0.000 0.527 286 R N -1.119 119.354 120.500 -0.045 0.000 2.873 286 R HA 0.523 4.863 4.340 -0.000 0.000 0.264 286 R C 1.069 177.329 176.300 -0.066 0.000 1.026 286 R CA 0.098 56.117 56.100 -0.134 0.000 1.002 286 R CB 0.913 31.127 30.300 -0.143 0.000 1.174 286 R HN 0.083 nan 8.270 nan 0.000 0.488 287 A N 0.607 123.385 122.820 -0.070 0.000 2.070 287 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 287 A C 0.686 178.254 177.584 -0.027 0.000 1.159 287 A CA 1.489 53.501 52.037 -0.042 0.000 0.656 287 A CB -0.146 18.835 19.000 -0.032 0.000 0.800 287 A HN 0.669 nan 8.150 nan 0.000 0.453 288 S N -2.755 112.929 115.700 -0.026 0.000 2.595 288 S HA 0.632 5.102 4.470 -0.000 0.000 0.281 288 S C -0.562 174.031 174.600 -0.012 0.000 1.117 288 S CA 0.130 58.320 58.200 -0.017 0.000 0.873 288 S CB 1.471 64.660 63.200 -0.017 0.000 1.108 288 S HN 0.745 nan 8.310 nan 0.000 0.477 289 E N 0.787 120.983 120.200 -0.008 0.000 2.166 289 E HA 0.523 4.873 4.350 -0.000 0.000 0.279 289 E C 0.601 177.195 176.600 -0.009 0.000 1.095 289 E CA -0.436 55.962 56.400 -0.003 0.000 0.888 289 E CB -0.164 29.533 29.700 -0.005 0.000 1.041 289 E HN 1.120 nan 8.360 nan 0.000 0.414 290 G N 1.699 110.493 108.800 -0.010 0.000 2.599 290 G HA2 0.403 4.363 3.960 -0.000 0.000 0.264 290 G HA3 0.403 4.363 3.960 -0.000 0.000 0.264 290 G C 0.128 175.016 174.900 -0.020 0.000 1.200 290 G CA -0.593 44.494 45.100 -0.022 0.000 0.896 290 G HN 0.597 nan 8.290 nan 0.000 0.536 291 K N -0.648 119.737 120.400 -0.024 0.000 2.219 291 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 291 K C -0.194 176.399 176.600 -0.011 0.000 1.008 291 K CA 0.268 56.548 56.287 -0.012 0.000 0.928 291 K CB 0.647 33.150 32.500 0.005 0.000 0.983 291 K HN 0.346 nan 8.250 nan 0.000 0.484 292 T N 1.733 116.295 114.554 0.013 0.000 2.770 292 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 292 T C -0.729 174.008 174.700 0.061 0.000 0.988 292 T CA -0.806 61.322 62.100 0.046 0.000 0.957 292 T CB 0.822 69.702 68.868 0.019 0.000 0.930 292 T HN 0.405 nan 8.240 nan 0.000 0.443 293 V N -0.840 119.138 119.914 0.106 0.000 2.914 293 V HA 1.026 5.146 4.120 -0.000 0.000 0.314 293 V C -0.245 175.938 176.094 0.149 0.000 1.084 293 V CA -1.246 61.129 62.300 0.124 0.000 0.963 293 V CB 1.388 33.303 31.823 0.153 0.000 1.025 293 V HN 0.882 nan 8.190 nan 0.000 0.432 294 E N 1.838 122.101 120.200 0.105 0.000 2.167 294 E HA 0.628 4.978 4.350 -0.000 0.000 0.284 294 E C -0.329 176.321 176.600 0.083 0.000 1.016 294 E CA -0.051 56.406 56.400 0.094 0.000 0.817 294 E CB 1.409 31.146 29.700 0.062 0.000 1.080 294 E HN 2.071 nan 8.360 nan 0.000 0.397 295 V N 1.727 121.690 119.914 0.081 0.000 2.547 295 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 295 V C -2.699 173.406 176.094 0.019 0.000 1.040 295 V CA -2.496 59.820 62.300 0.027 0.000 0.913 295 V CB 1.877 33.677 31.823 -0.038 0.000 0.992 295 V HN 0.569 nan 8.190 nan 0.000 0.449 296 P HA 0.030 nan 4.420 nan 0.000 0.262 296 P C -1.064 176.244 177.300 0.015 0.000 1.182 296 P CA 0.387 63.495 63.100 0.013 0.000 0.761 296 P CB -0.115 31.575 31.700 -0.017 0.000 0.795 297 Y N 3.597 123.862 120.300 -0.057 0.000 2.677 297 Y HA -0.057 4.493 4.550 -0.000 0.000 0.335 297 Y C 1.369 177.221 175.900 -0.080 0.000 1.162 297 Y CA 0.491 58.552 58.100 -0.065 0.000 1.483 297 Y CB 0.263 38.707 38.460 -0.026 0.000 1.209 297 Y HN 0.127 nan 8.280 nan 0.000 0.528 298 K N 3.989 124.029 120.400 -0.600 0.000 2.361 298 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 298 K C 1.174 177.456 176.600 -0.530 0.000 1.039 298 K CA 0.500 56.486 56.287 -0.502 0.000 1.001 298 K CB -0.445 31.701 32.500 -0.590 0.000 0.795 298 K HN 1.259 nan 8.250 nan 0.000 0.495 299 G N 1.169 109.318 108.800 -1.086 0.000 2.484 299 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 299 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 299 G C -1.268 173.530 174.900 -0.169 0.000 1.250 299 G CA -0.266 44.452 45.100 -0.637 0.000 0.926 299 G HN 0.314 nan 8.290 nan 0.000 0.581 300 D N 0.091 120.487 120.400 -0.007 0.000 2.382 300 D HA 0.303 4.943 4.640 -0.000 0.000 0.245 300 D C 1.460 177.763 176.300 0.006 0.000 1.120 300 D CA 0.275 54.300 54.000 0.042 0.000 0.890 300 D CB 1.766 42.589 40.800 0.038 0.000 1.201 300 D HN 0.425 nan 8.370 nan 0.000 0.433 301 V N 2.716 122.545 119.914 -0.141 0.000 2.970 301 V HA -0.198 3.921 4.120 -0.000 0.000 0.260 301 V C 2.086 178.033 176.094 -0.244 0.000 1.100 301 V CA 1.658 63.658 62.300 -0.499 0.000 1.122 301 V CB -0.123 31.390 31.823 -0.517 0.000 0.721 301 V HN 0.505 nan 8.190 nan 0.000 0.483 302 E N 0.848 120.985 120.200 -0.105 0.000 2.065 302 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 302 E C 2.034 178.601 176.600 -0.057 0.000 1.016 302 E CA 2.439 58.811 56.400 -0.047 0.000 0.818 302 E CB -0.581 29.145 29.700 0.043 0.000 0.749 302 E HN 0.686 nan 8.360 nan 0.000 0.453 303 N N -0.980 117.704 118.700 -0.027 0.000 2.104 303 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 303 N C 2.048 177.549 175.510 -0.015 0.000 1.024 303 N CA 1.531 54.576 53.050 -0.008 0.000 0.853 303 N CB -0.993 37.499 38.487 0.009 0.000 1.008 303 N HN 0.398 nan 8.380 nan 0.000 0.424 304 T N 0.910 115.454 114.554 -0.017 0.000 2.708 304 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 304 T C 1.962 176.648 174.700 -0.023 0.000 1.037 304 T CA 0.913 63.015 62.100 0.004 0.000 1.146 304 T CB -0.341 68.561 68.868 0.057 0.000 0.865 304 T HN 0.307 nan 8.240 nan 0.000 0.435 305 I N 0.734 121.274 120.570 -0.051 0.000 2.208 305 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 305 I C 2.207 178.267 176.117 -0.095 0.000 1.097 305 I CA 1.312 62.561 61.300 -0.085 0.000 1.363 305 I CB -0.339 37.455 38.000 -0.344 0.000 1.051 305 I HN 0.222 nan 8.210 nan 0.000 0.413 306 L N 0.001 121.173 121.223 -0.085 0.000 2.141 306 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 306 L C 2.077 178.939 176.870 -0.012 0.000 1.094 306 L CA 1.077 55.903 54.840 -0.024 0.000 0.763 306 L CB -0.707 41.358 42.059 0.009 0.000 0.908 306 L HN 0.267 nan 8.230 nan 0.000 0.437 307 D N 0.321 120.711 120.400 -0.016 0.000 2.117 307 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 307 D C 2.291 178.580 176.300 -0.018 0.000 0.982 307 D CA 1.267 55.259 54.000 -0.013 0.000 0.828 307 D CB -0.015 40.776 40.800 -0.015 0.000 0.967 307 D HN 0.326 nan 8.370 nan 0.000 0.464 308 I N 0.532 121.088 120.570 -0.024 0.000 2.163 308 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 308 I C 2.458 178.576 176.117 0.002 0.000 1.081 308 I CA 0.665 61.954 61.300 -0.018 0.000 1.353 308 I CB -0.203 37.782 38.000 -0.025 0.000 1.054 308 I HN -0.060 nan 8.210 nan 0.000 0.407 309 L N 0.536 121.762 121.223 0.006 0.000 2.017 309 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 309 L C 2.740 179.600 176.870 -0.017 0.000 1.073 309 L CA 1.668 56.510 54.840 0.004 0.000 0.745 309 L CB -1.306 40.765 42.059 0.020 0.000 0.894 309 L HN 0.334 nan 8.230 nan 0.000 0.432 310 G N -0.176 108.615 108.800 -0.014 0.000 2.446 310 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.217 310 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.217 310 G C 1.577 176.453 174.900 -0.040 0.000 1.168 310 G CA 0.813 45.898 45.100 -0.024 0.000 0.771 310 G HN 0.497 nan 8.290 nan 0.000 0.551 311 G N 0.347 109.131 108.800 -0.026 0.000 2.422 311 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 311 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 311 G C 1.693 176.567 174.900 -0.043 0.000 1.140 311 G CA 0.923 46.010 45.100 -0.023 0.000 0.775 311 G HN 0.395 nan 8.290 nan 0.000 0.545 312 L N 0.201 121.400 121.223 -0.040 0.000 2.179 312 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 312 L C 2.766 179.571 176.870 -0.109 0.000 1.096 312 L CA 1.119 55.929 54.840 -0.051 0.000 0.779 312 L CB -0.354 41.688 42.059 -0.029 0.000 0.922 312 L HN 0.079 nan 8.230 nan 0.000 0.443 313 R N -1.192 119.239 120.500 -0.116 0.000 2.075 313 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 313 R C 2.257 178.413 176.300 -0.240 0.000 1.126 313 R CA 1.482 57.493 56.100 -0.148 0.000 0.963 313 R CB -0.397 29.836 30.300 -0.112 0.000 0.858 313 R HN 0.359 nan 8.270 nan 0.000 0.435 314 S N 0.102 115.633 115.700 -0.282 0.000 2.359 314 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 314 S C 1.966 176.093 174.600 -0.788 0.000 1.035 314 S CA 1.897 59.744 58.200 -0.589 0.000 1.018 314 S CB -0.393 62.602 63.200 -0.342 0.000 0.876 314 S HN 0.385 nan 8.310 nan 0.000 0.448 315 T N 1.609 115.977 114.554 -0.310 0.000 2.624 315 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 315 T C 2.037 176.646 174.700 -0.151 0.000 1.041 315 T CA 1.643 63.667 62.100 -0.126 0.000 1.159 315 T CB -0.820 68.027 68.868 -0.034 0.000 0.863 315 T HN 0.455 nan 8.240 nan 0.000 0.434 316 C N 1.489 120.684 119.300 -0.175 0.000 2.429 316 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 316 C C 3.097 178.003 174.990 -0.140 0.000 1.262 316 C CA 1.186 60.123 59.018 -0.134 0.000 1.733 316 C CB -1.482 26.176 27.740 -0.137 0.000 2.010 316 C HN 0.640 nan 8.230 nan 0.000 0.483 317 T N 0.444 114.855 114.554 -0.238 0.000 2.665 317 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 317 T C 1.416 176.087 174.700 -0.048 0.000 1.035 317 T CA 1.834 63.814 62.100 -0.200 0.000 1.151 317 T CB -0.443 68.223 68.868 -0.337 0.000 0.862 317 T HN 0.518 nan 8.240 nan 0.000 0.438 318 Y N 1.060 121.345 120.300 -0.025 0.000 2.439 318 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 318 Y C 2.504 178.387 175.900 -0.029 0.000 1.130 318 Y CA -0.540 57.546 58.100 -0.024 0.000 1.254 318 Y CB -0.893 37.555 38.460 -0.021 0.000 1.000 318 Y HN 0.236 nan 8.280 nan 0.000 0.554 319 V N -3.947 116.021 119.914 0.090 0.000 3.660 319 V HA 0.564 4.684 4.120 -0.000 0.000 0.276 319 V C 1.405 177.503 176.094 0.007 0.000 1.317 319 V CA 0.524 62.841 62.300 0.029 0.000 1.097 319 V CB -0.063 31.753 31.823 -0.012 0.000 0.863 319 V HN 0.367 nan 8.190 nan 0.000 0.438 320 G N 0.166 108.969 108.800 0.005 0.000 2.140 320 G HA2 0.058 4.018 3.960 -0.000 0.000 0.211 320 G HA3 0.058 4.018 3.960 -0.000 0.000 0.211 320 G C 0.124 175.009 174.900 -0.024 0.000 1.013 320 G CA 0.073 45.170 45.100 -0.006 0.000 0.705 320 G HN 1.703 nan 8.290 nan 0.000 0.508 321 A N -0.142 122.653 122.820 -0.041 0.000 2.280 321 A HA 0.888 5.208 4.320 -0.000 0.000 0.320 321 A C 1.213 178.757 177.584 -0.067 0.000 1.366 321 A CA 0.782 52.788 52.037 -0.052 0.000 0.938 321 A CB 0.988 19.953 19.000 -0.057 0.000 1.157 321 A HN 1.709 nan 8.150 nan 0.000 0.536 322 A N 2.919 125.703 122.820 -0.060 0.000 2.067 322 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 322 A C 0.971 178.508 177.584 -0.079 0.000 1.156 322 A CA 1.025 53.023 52.037 -0.064 0.000 0.683 322 A CB 0.033 19.002 19.000 -0.052 0.000 0.808 322 A HN 0.669 nan 8.150 nan 0.000 0.455 323 K N -1.222 119.127 120.400 -0.085 0.000 2.426 323 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 323 K C -0.006 176.520 176.600 -0.122 0.000 0.941 323 K CA -0.823 55.401 56.287 -0.106 0.000 0.808 323 K CB 1.848 34.287 32.500 -0.101 0.000 1.265 323 K HN -0.005 nan 8.250 nan 0.000 0.432 324 L N 3.636 124.759 121.223 -0.165 0.000 2.129 324 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 324 L C 2.411 179.189 176.870 -0.154 0.000 1.087 324 L CA 2.403 57.113 54.840 -0.217 0.000 0.757 324 L CB -0.807 41.044 42.059 -0.347 0.000 0.896 324 L HN 0.858 nan 8.230 nan 0.000 0.434 325 K N -0.405 119.917 120.400 -0.130 0.000 2.074 325 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 325 K C 2.001 178.582 176.600 -0.032 0.000 1.048 325 K CA 2.118 58.361 56.287 -0.074 0.000 0.926 325 K CB -1.116 31.328 32.500 -0.094 0.000 0.713 325 K HN 0.671 nan 8.250 nan 0.000 0.444 326 E N -0.158 120.014 120.200 -0.046 0.000 2.418 326 E HA 0.107 4.457 4.350 -0.000 0.000 0.197 326 E C 1.926 178.519 176.600 -0.012 0.000 1.026 326 E CA 0.260 56.644 56.400 -0.027 0.000 0.862 326 E CB -0.117 29.561 29.700 -0.037 0.000 0.799 326 E HN 0.479 nan 8.360 nan 0.000 0.518 327 L N 0.911 122.126 121.223 -0.014 0.000 1.971 327 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 327 L C 2.331 179.220 176.870 0.031 0.000 1.072 327 L CA 1.917 56.758 54.840 0.001 0.000 0.758 327 L CB -0.348 41.723 42.059 0.020 0.000 0.889 327 L HN 0.243 nan 8.230 nan 0.000 0.433 328 S N -0.851 114.900 115.700 0.084 0.000 2.382 328 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 328 S C 2.030 176.676 174.600 0.077 0.000 1.027 328 S CA 1.250 59.520 58.200 0.116 0.000 0.991 328 S CB -0.670 62.640 63.200 0.184 0.000 0.823 328 S HN 0.340 nan 8.310 nan 0.000 0.469 329 R N 1.453 121.986 120.500 0.056 0.000 2.105 329 R HA 0.098 4.438 4.340 -0.000 0.000 0.239 329 R C 2.171 178.482 176.300 0.018 0.000 1.135 329 R CA 1.577 57.700 56.100 0.038 0.000 0.967 329 R CB -0.919 29.395 30.300 0.024 0.000 0.861 329 R HN 0.659 nan 8.270 nan 0.000 0.442 330 R N -0.285 120.215 120.500 -0.000 0.000 2.397 330 R HA 0.396 4.736 4.340 -0.000 0.000 0.241 330 R C 0.304 176.571 176.300 -0.056 0.000 0.914 330 R CA 0.315 56.403 56.100 -0.020 0.000 1.071 330 R CB 0.795 31.083 30.300 -0.019 0.000 1.116 330 R HN 0.287 nan 8.270 nan 0.000 0.524 331 A N 1.348 124.120 122.820 -0.080 0.000 2.396 331 A HA 0.297 4.617 4.320 -0.000 0.000 0.279 331 A C -0.268 177.177 177.584 -0.231 0.000 1.165 331 A CA 0.313 52.214 52.037 -0.226 0.000 0.824 331 A CB 0.375 19.210 19.000 -0.274 0.000 1.100 331 A HN 0.020 nan 8.150 nan 0.000 0.516 332 T N 3.331 117.729 114.554 -0.260 0.000 2.812 332 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 332 T C -0.691 173.879 174.700 -0.216 0.000 0.990 332 T CA 0.019 62.036 62.100 -0.138 0.000 0.960 332 T CB 0.309 69.156 68.868 -0.034 0.000 0.948 332 T HN 0.361 nan 8.240 nan 0.000 0.438 333 F N 3.117 123.102 119.950 0.059 0.000 2.397 333 F HA 0.629 5.156 4.527 -0.000 0.000 0.331 333 F C 0.640 176.469 175.800 0.048 0.000 1.090 333 F CA -1.344 56.692 58.000 0.060 0.000 1.065 333 F CB 0.846 39.888 39.000 0.070 0.000 1.184 333 F HN 0.448 nan 8.300 nan 0.000 0.499 334 I N -0.814 119.900 120.570 0.239 0.000 2.493 334 I HA 0.710 4.880 4.170 -0.000 0.000 0.298 334 I C -0.389 175.811 176.117 0.139 0.000 0.998 334 I CA -0.980 60.409 61.300 0.149 0.000 1.137 334 I CB 1.651 39.706 38.000 0.093 0.000 1.310 334 I HN 0.238 nan 8.210 nan 0.000 0.445 335 R N 4.020 124.576 120.500 0.093 0.000 2.340 335 R HA 0.653 4.993 4.340 -0.000 0.000 0.300 335 R C 0.068 176.400 176.300 0.053 0.000 1.069 335 R CA -0.353 55.785 56.100 0.063 0.000 0.984 335 R CB 0.652 30.975 30.300 0.038 0.000 1.003 335 R HN 0.712 nan 8.270 nan 0.000 0.459 336 V N -1.480 118.463 119.914 0.049 0.000 3.155 336 V HA 0.836 4.956 4.120 -0.000 0.000 0.313 336 V C 0.356 176.466 176.094 0.027 0.000 1.162 336 V CA -0.604 61.720 62.300 0.040 0.000 1.048 336 V CB 2.417 34.269 31.823 0.048 0.000 1.092 336 V HN 1.007 nan 8.190 nan 0.000 0.447 337 T N 0.000 114.567 114.554 0.022 0.000 3.816 337 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 337 T CA 0.000 62.109 62.100 0.015 0.000 1.349 337 T CB 0.000 68.875 68.868 0.011 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658