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 3ecd_1_D DATA FIRST_RESID 4 DATA SEQUENCE ANPFFSQSLA ERDASVRGAI LKELERQQSQ VELIASENIV SRAVLDAQGS DATA SEQUENCE VLTNKYAXXX XXXXXXXXXX XXDEVEALAI ERVKRLFNAG HANVQPHSGA DATA SEQUENCE QANGAVMLAL AKPGDTVLGM SLXXXXXXXX XXXXXXXXXX FNALQYGVSR DATA SEQUENCE DTMLIDYDQV EALAQQHKPS LIIAGFSAYP RKLDFARFRA IADSVGAKLM DATA SEQUENCE VDMAHIAGVI AAGRHANPVE HAHVVTSTTH KTLRGPRGGF VLTNDEEIAK DATA SEQUENCE KINSAVXXXX XXGPLMHVIA GKAVAFGEAL TDDFKTYIDR VLANAQALGD DATA SEQUENCE VLKAGGVDLV TGGTDNHLLL VDLRPKGLKG AQVEQALERA GITCNKNGIP DATA SEQUENCE FDPEKPTITS GIRLGTPAGT TRGFGAAEFR EVGRLILEVF EALRTNPEGD DATA SEQUENCE HATEQRVRRE IFALCERFPI Y 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.643 177.584 0.099 0.000 1.274 4 A CA 0.000 52.080 52.037 0.072 0.000 0.836 4 A CB 0.000 19.031 19.000 0.052 0.000 0.831 5 N N 1.758 120.557 118.700 0.165 0.000 2.414 5 N HA 0.357 5.102 4.740 0.009 0.000 0.256 5 N C -1.738 173.886 175.510 0.189 0.000 1.029 5 N CA -1.891 51.278 53.050 0.199 0.000 0.948 5 N CB 1.816 40.508 38.487 0.341 0.000 1.102 5 N HN 0.084 nan 8.380 nan 0.000 0.496 6 P HA -0.115 nan 4.420 nan 0.000 0.222 6 P C 1.342 178.669 177.300 0.045 0.000 1.147 6 P CA 0.651 63.794 63.100 0.071 0.000 0.790 6 P CB 0.004 31.731 31.700 0.044 0.000 0.780 7 F N 0.002 119.865 119.950 -0.144 0.000 2.202 7 F HA -0.161 4.370 4.527 0.007 0.000 0.301 7 F C 1.588 177.193 175.800 -0.325 0.000 1.082 7 F CA 1.616 59.427 58.000 -0.314 0.000 1.313 7 F CB -0.423 38.251 39.000 -0.543 0.000 1.024 7 F HN -0.258 nan 8.300 nan 0.000 0.495 8 F N -0.863 119.149 119.950 0.104 0.000 2.678 8 F HA 0.100 4.631 4.527 0.006 0.000 0.291 8 F C 2.601 178.386 175.800 -0.025 0.000 1.123 8 F CA 0.733 58.746 58.000 0.021 0.000 1.395 8 F CB -0.721 38.340 39.000 0.102 0.000 1.121 8 F HN 0.056 nan 8.300 nan 0.000 0.592 9 S N -1.280 114.510 115.700 0.151 0.000 2.475 9 S HA 0.119 4.595 4.470 0.009 0.000 0.224 9 S C 0.745 175.361 174.600 0.027 0.000 1.042 9 S CA -0.181 58.071 58.200 0.086 0.000 0.935 9 S CB -0.271 62.980 63.200 0.086 0.000 0.801 9 S HN 0.253 nan 8.310 nan 0.000 0.509 10 Q N 2.512 122.312 119.800 -0.001 0.000 2.235 10 Q HA 0.466 4.811 4.340 0.009 0.000 0.250 10 Q C -0.130 175.840 176.000 -0.051 0.000 0.909 10 Q CA -0.464 55.325 55.803 -0.023 0.000 0.910 10 Q CB 1.613 30.337 28.738 -0.023 0.000 1.223 10 Q HN 0.622 nan 8.270 nan 0.000 0.432 11 S N 1.477 117.152 115.700 -0.040 0.000 2.614 11 S HA 0.125 4.601 4.470 0.009 0.000 0.265 11 S C 0.966 175.531 174.600 -0.058 0.000 1.303 11 S CA -0.697 57.473 58.200 -0.049 0.000 1.000 11 S CB 0.629 63.808 63.200 -0.035 0.000 0.935 11 S HN 0.794 nan 8.310 nan 0.000 0.551 12 L N 1.139 122.324 121.223 -0.063 0.000 2.042 12 L HA -0.071 4.274 4.340 0.009 0.000 0.210 12 L C 2.700 179.544 176.870 -0.044 0.000 1.076 12 L CA 1.928 56.731 54.840 -0.061 0.000 0.749 12 L CB -1.056 40.967 42.059 -0.060 0.000 0.893 12 L HN 0.960 nan 8.230 nan 0.000 0.432 13 A N -0.381 122.417 122.820 -0.037 0.000 1.940 13 A HA -0.247 4.078 4.320 0.009 0.000 0.219 13 A C 2.029 179.599 177.584 -0.022 0.000 1.176 13 A CA 1.960 53.981 52.037 -0.027 0.000 0.631 13 A CB -0.503 18.483 19.000 -0.023 0.000 0.814 13 A HN 0.660 nan 8.150 nan 0.000 0.446 14 E N -1.123 119.062 120.200 -0.025 0.000 2.299 14 E HA -0.035 4.321 4.350 0.009 0.000 0.193 14 E C 1.942 178.529 176.600 -0.020 0.000 0.998 14 E CA 0.451 56.840 56.400 -0.019 0.000 0.851 14 E CB 0.043 29.732 29.700 -0.018 0.000 0.795 14 E HN 0.509 nan 8.360 nan 0.000 0.492 15 R N -0.028 120.454 120.500 -0.029 0.000 2.287 15 R HA 0.098 4.443 4.340 0.009 0.000 0.197 15 R C 0.197 176.481 176.300 -0.026 0.000 0.900 15 R CA 0.270 56.352 56.100 -0.030 0.000 1.052 15 R CB 0.720 30.992 30.300 -0.046 0.000 1.117 15 R HN -0.057 nan 8.270 nan 0.000 0.568 16 D N 0.290 120.674 120.400 -0.027 0.000 2.363 16 D HA 0.285 4.931 4.640 0.009 0.000 0.258 16 D C 0.339 176.628 176.300 -0.019 0.000 1.259 16 D CA -0.146 53.840 54.000 -0.024 0.000 0.921 16 D CB 1.461 42.243 40.800 -0.030 0.000 1.201 16 D HN 0.035 nan 8.370 nan 0.000 0.524 17 A N 1.920 124.732 122.820 -0.014 0.000 1.933 17 A HA -0.121 4.205 4.320 0.009 0.000 0.218 17 A C 2.109 179.688 177.584 -0.009 0.000 1.175 17 A CA 1.462 53.493 52.037 -0.010 0.000 0.628 17 A CB 0.002 18.998 19.000 -0.006 0.000 0.814 17 A HN 0.465 nan 8.150 nan 0.000 0.444 18 S N -0.636 115.059 115.700 -0.008 0.000 2.368 18 S HA -0.095 4.381 4.470 0.009 0.000 0.224 18 S C 1.888 176.483 174.600 -0.008 0.000 1.029 18 S CA 1.377 59.573 58.200 -0.006 0.000 0.988 18 S CB -0.333 62.864 63.200 -0.005 0.000 0.838 18 S HN 0.338 nan 8.310 nan 0.000 0.462 19 V N 2.062 121.969 119.914 -0.013 0.000 2.453 19 V HA -0.088 4.038 4.120 0.009 0.000 0.247 19 V C 2.502 178.586 176.094 -0.017 0.000 1.048 19 V CA 1.538 63.829 62.300 -0.016 0.000 1.049 19 V CB -0.608 31.202 31.823 -0.022 0.000 0.672 19 V HN 0.250 nan 8.190 nan 0.000 0.457 20 R N 1.594 122.083 120.500 -0.018 0.000 2.083 20 R HA -0.116 4.230 4.340 0.009 0.000 0.237 20 R C 2.253 178.546 176.300 -0.011 0.000 1.137 20 R CA 2.117 58.206 56.100 -0.018 0.000 0.951 20 R CB -1.482 28.808 30.300 -0.016 0.000 0.851 20 R HN 0.418 nan 8.270 nan 0.000 0.434 21 G N -0.411 108.385 108.800 -0.006 0.000 2.440 21 G HA2 -0.263 3.702 3.960 0.009 0.000 0.218 21 G HA3 -0.263 3.702 3.960 0.009 0.000 0.218 21 G C 1.575 176.476 174.900 0.002 0.000 1.154 21 G CA 1.139 46.239 45.100 0.000 0.000 0.767 21 G HN 0.533 nan 8.290 nan 0.000 0.552 22 A N 0.528 123.347 122.820 -0.001 0.000 1.930 22 A HA 0.113 4.439 4.320 0.009 0.000 0.217 22 A C 2.401 179.984 177.584 -0.001 0.000 1.175 22 A CA 1.181 53.219 52.037 0.001 0.000 0.627 22 A CB -0.301 18.698 19.000 -0.002 0.000 0.815 22 A HN 0.380 nan 8.150 nan 0.000 0.443 23 I N -0.424 120.141 120.570 -0.009 0.000 2.315 23 I HA -0.224 3.951 4.170 0.009 0.000 0.248 23 I C 2.284 178.394 176.117 -0.011 0.000 1.117 23 I CA 0.925 62.214 61.300 -0.017 0.000 1.404 23 I CB -0.214 37.767 38.000 -0.032 0.000 1.071 23 I HN 0.288 nan 8.210 nan 0.000 0.419 24 L N 0.307 121.528 121.223 -0.004 0.000 2.093 24 L HA -0.190 4.155 4.340 0.009 0.000 0.208 24 L C 2.457 179.339 176.870 0.020 0.000 1.085 24 L CA 1.364 56.208 54.840 0.007 0.000 0.755 24 L CB -0.423 41.642 42.059 0.009 0.000 0.904 24 L HN 0.168 nan 8.230 nan 0.000 0.435 25 K N -0.341 120.071 120.400 0.020 0.000 2.148 25 K HA -0.207 4.118 4.320 0.009 0.000 0.204 25 K C 2.012 178.632 176.600 0.033 0.000 1.050 25 K CA 1.119 57.424 56.287 0.030 0.000 0.942 25 K CB 0.049 32.564 32.500 0.026 0.000 0.724 25 K HN 0.080 nan 8.250 nan 0.000 0.446 26 E N 1.314 121.528 120.200 0.024 0.000 2.072 26 E HA -0.154 4.202 4.350 0.009 0.000 0.190 26 E C 1.779 178.400 176.600 0.034 0.000 0.982 26 E CA 0.677 57.093 56.400 0.026 0.000 0.803 26 E CB -0.168 29.541 29.700 0.014 0.000 0.755 26 E HN 0.105 nan 8.360 nan 0.000 0.453 27 L N 1.037 122.275 121.223 0.026 0.000 2.042 27 L HA -0.130 4.216 4.340 0.009 0.000 0.210 27 L C 2.184 179.088 176.870 0.056 0.000 1.076 27 L CA 2.277 57.142 54.840 0.041 0.000 0.749 27 L CB -0.716 41.358 42.059 0.024 0.000 0.893 27 L HN 0.186 nan 8.230 nan 0.000 0.432 28 E N -0.283 119.949 120.200 0.053 0.000 2.106 28 E HA -0.241 4.114 4.350 0.009 0.000 0.192 28 E C 2.422 179.062 176.600 0.067 0.000 0.984 28 E CA 1.218 57.657 56.400 0.066 0.000 0.806 28 E CB -0.279 29.471 29.700 0.083 0.000 0.750 28 E HN 0.469 nan 8.360 nan 0.000 0.458 29 R N 0.030 120.567 120.500 0.061 0.000 2.091 29 R HA -0.181 4.164 4.340 0.009 0.000 0.238 29 R C 2.189 178.518 176.300 0.050 0.000 1.136 29 R CA 1.969 58.105 56.100 0.059 0.000 0.959 29 R CB -0.124 30.207 30.300 0.053 0.000 0.856 29 R HN 0.301 nan 8.270 nan 0.000 0.437 30 Q N -0.556 119.274 119.800 0.051 0.000 2.187 30 Q HA -0.172 4.173 4.340 0.009 0.000 0.199 30 Q C 2.009 178.018 176.000 0.016 0.000 0.957 30 Q CA 1.265 57.096 55.803 0.048 0.000 0.857 30 Q CB 0.110 28.902 28.738 0.090 0.000 0.929 30 Q HN 0.265 nan 8.270 nan 0.000 0.453 31 Q N 0.434 120.243 119.800 0.014 0.000 2.137 31 Q HA -0.079 4.267 4.340 0.009 0.000 0.198 31 Q C 1.708 177.649 176.000 -0.098 0.000 0.960 31 Q CA 1.894 57.676 55.803 -0.035 0.000 0.847 31 Q CB 0.049 28.773 28.738 -0.025 0.000 0.915 31 Q HN 0.278 nan 8.270 nan 0.000 0.448 32 S N -1.735 113.924 115.700 -0.068 0.000 2.523 32 S HA 0.273 4.748 4.470 0.009 0.000 0.217 32 S C 0.329 174.933 174.600 0.006 0.000 0.996 32 S CA -0.574 57.555 58.200 -0.119 0.000 0.921 32 S CB 0.324 63.544 63.200 0.033 0.000 0.829 32 S HN 0.318 nan 8.310 nan 0.000 0.495 33 Q N 0.724 120.539 119.800 0.024 0.000 2.348 33 Q HA 0.610 4.956 4.340 0.009 0.000 0.271 33 Q C -1.423 174.595 176.000 0.028 0.000 1.067 33 Q CA -0.934 54.897 55.803 0.047 0.000 0.839 33 Q CB 2.521 31.294 28.738 0.059 0.000 1.354 33 Q HN 0.110 nan 8.270 nan 0.000 0.447 34 V N 2.101 122.045 119.914 0.050 0.000 2.385 34 V HA 0.100 4.225 4.120 0.009 0.000 0.269 34 V C -0.211 175.918 176.094 0.059 0.000 1.043 34 V CA -0.256 62.078 62.300 0.056 0.000 0.906 34 V CB 1.034 32.917 31.823 0.099 0.000 0.995 34 V HN 0.635 nan 8.190 nan 0.000 0.467 35 E N 4.864 125.091 120.200 0.044 0.000 2.089 35 E HA 0.343 4.698 4.350 0.009 0.000 0.284 35 E C 0.080 176.746 176.600 0.109 0.000 1.023 35 E CA 0.040 56.480 56.400 0.067 0.000 0.819 35 E CB 0.790 30.520 29.700 0.050 0.000 1.076 35 E HN 0.620 nan 8.360 nan 0.000 0.396 36 L N 4.857 126.152 121.223 0.119 0.000 2.766 36 L HA 0.351 4.696 4.340 0.009 0.000 0.242 36 L C 0.325 177.264 176.870 0.116 0.000 1.136 36 L CA -0.368 54.559 54.840 0.144 0.000 0.933 36 L CB 0.100 42.246 42.059 0.145 0.000 1.241 36 L HN 0.557 nan 8.230 nan 0.000 0.522 37 I N 1.070 121.701 120.570 0.103 0.000 2.668 37 I HA -0.090 4.085 4.170 0.009 0.000 0.285 37 I C 1.598 177.783 176.117 0.112 0.000 1.168 37 I CA 0.051 61.410 61.300 0.097 0.000 1.424 37 I CB 1.349 39.404 38.000 0.091 0.000 1.377 37 I HN 0.148 nan 8.210 nan 0.000 0.560 38 A N 4.545 127.432 122.820 0.111 0.000 2.067 38 A HA -0.121 4.205 4.320 0.009 0.000 0.219 38 A C 2.109 179.808 177.584 0.191 0.000 1.158 38 A CA 1.613 53.739 52.037 0.149 0.000 0.661 38 A CB -0.351 18.702 19.000 0.089 0.000 0.801 38 A HN 0.806 nan 8.150 nan 0.000 0.452 39 S N -0.859 114.928 115.700 0.145 0.000 2.535 39 S HA 0.140 4.615 4.470 0.009 0.000 0.214 39 S C 0.347 174.993 174.600 0.078 0.000 0.980 39 S CA -0.345 57.915 58.200 0.100 0.000 0.907 39 S CB 0.098 63.353 63.200 0.092 0.000 0.790 39 S HN 0.415 nan 8.310 nan 0.000 0.510 40 E N 2.144 122.410 120.200 0.110 0.000 2.319 40 E HA 0.514 4.870 4.350 0.009 0.000 0.268 40 E C -0.398 176.270 176.600 0.113 0.000 1.050 40 E CA -0.269 56.200 56.400 0.116 0.000 0.878 40 E CB 0.841 30.605 29.700 0.107 0.000 1.066 40 E HN 0.261 nan 8.360 nan 0.000 0.406 41 N N 0.382 119.151 118.700 0.114 0.000 3.277 41 N HA 0.458 5.204 4.740 0.009 0.000 0.278 41 N C -1.496 174.065 175.510 0.086 0.000 1.544 41 N CA -0.527 52.585 53.050 0.103 0.000 0.869 41 N CB 1.267 39.823 38.487 0.116 0.000 1.584 41 N HN 0.276 nan 8.380 nan 0.000 0.564 42 I N 1.651 122.253 120.570 0.053 0.000 2.439 42 I HA 0.280 4.455 4.170 0.009 0.000 0.285 42 I C 0.371 176.511 176.117 0.039 0.000 1.021 42 I CA -1.068 60.261 61.300 0.048 0.000 1.091 42 I CB 1.761 39.727 38.000 -0.057 0.000 1.242 42 I HN 0.259 nan 8.210 nan 0.000 0.439 43 V N 2.871 122.860 119.914 0.125 0.000 2.881 43 V HA 0.494 4.619 4.120 0.009 0.000 0.303 43 V C 0.751 176.924 176.094 0.132 0.000 1.070 43 V CA -0.401 61.957 62.300 0.098 0.000 1.074 43 V CB 1.391 33.268 31.823 0.089 0.000 1.012 43 V HN 0.871 nan 8.190 nan 0.000 0.482 44 S N 2.690 118.427 115.700 0.061 0.000 2.584 44 S HA 0.195 4.670 4.470 0.009 0.000 0.270 44 S C 0.990 175.676 174.600 0.144 0.000 1.346 44 S CA 0.361 58.601 58.200 0.067 0.000 1.018 44 S CB 0.778 63.986 63.200 0.013 0.000 0.899 44 S HN 1.023 nan 8.310 nan 0.000 0.542 45 R N 1.719 122.314 120.500 0.159 0.000 2.127 45 R HA -0.081 4.264 4.340 0.009 0.000 0.238 45 R C 2.223 178.557 176.300 0.057 0.000 1.134 45 R CA 2.000 58.179 56.100 0.132 0.000 0.975 45 R CB -1.352 29.018 30.300 0.116 0.000 0.865 45 R HN 0.843 nan 8.270 nan 0.000 0.447 46 A N -0.417 122.427 122.820 0.039 0.000 1.898 46 A HA -0.060 4.266 4.320 0.009 0.000 0.216 46 A C 2.283 179.871 177.584 0.007 0.000 1.181 46 A CA 1.593 53.639 52.037 0.015 0.000 0.620 46 A CB -0.570 18.432 19.000 0.004 0.000 0.819 46 A HN 0.187 nan 8.150 nan 0.000 0.442 47 V N 0.233 120.152 119.914 0.008 0.000 2.427 47 V HA -0.229 3.897 4.120 0.009 0.000 0.248 47 V C 2.522 178.618 176.094 0.004 0.000 1.051 47 V CA 1.743 64.040 62.300 -0.005 0.000 1.048 47 V CB -0.716 31.102 31.823 -0.008 0.000 0.666 47 V HN 0.557 nan 8.190 nan 0.000 0.456 48 L N -0.336 120.895 121.223 0.013 0.000 2.046 48 L HA -0.180 4.166 4.340 0.009 0.000 0.208 48 L C 2.342 179.208 176.870 -0.008 0.000 1.077 48 L CA 1.551 56.385 54.840 -0.010 0.000 0.747 48 L CB -0.736 41.296 42.059 -0.045 0.000 0.896 48 L HN 0.318 nan 8.230 nan 0.000 0.432 49 D N 0.171 120.570 120.400 -0.002 0.000 2.144 49 D HA -0.142 4.503 4.640 0.009 0.000 0.199 49 D C 2.196 178.501 176.300 0.008 0.000 0.984 49 D CA 1.416 55.415 54.000 -0.001 0.000 0.834 49 D CB 0.020 40.820 40.800 0.001 0.000 0.955 49 D HN 0.309 nan 8.370 nan 0.000 0.465 50 A N 0.567 123.395 122.820 0.012 0.000 1.873 50 A HA -0.179 4.146 4.320 0.009 0.000 0.215 50 A C 2.075 179.697 177.584 0.064 0.000 1.186 50 A CA 1.149 53.201 52.037 0.025 0.000 0.616 50 A CB -0.503 18.499 19.000 0.004 0.000 0.823 50 A HN 0.172 nan 8.150 nan 0.000 0.442 51 Q N -0.965 118.869 119.800 0.056 0.000 2.224 51 Q HA -0.079 4.266 4.340 0.009 0.000 0.203 51 Q C 1.633 177.713 176.000 0.134 0.000 0.970 51 Q CA 1.018 56.892 55.803 0.119 0.000 0.865 51 Q CB -0.214 28.561 28.738 0.062 0.000 0.922 51 Q HN 0.649 nan 8.270 nan 0.000 0.445 52 G N 0.891 109.718 108.800 0.045 0.000 3.371 52 G HA2 0.061 4.026 3.960 0.009 0.000 0.248 52 G HA3 0.061 4.026 3.960 0.009 0.000 0.248 52 G C 0.240 175.129 174.900 -0.018 0.000 1.161 52 G CA -0.048 45.051 45.100 -0.002 0.000 0.796 52 G HN 0.236 nan 8.290 nan 0.000 0.539 53 S N -0.657 115.046 115.700 0.004 0.000 2.669 53 S HA 0.283 4.759 4.470 0.009 0.000 0.270 53 S C 1.526 176.102 174.600 -0.041 0.000 1.225 53 S CA 0.037 58.233 58.200 -0.006 0.000 0.991 53 S CB 1.587 64.801 63.200 0.023 0.000 0.987 53 S HN 0.559 nan 8.310 nan 0.000 0.552 54 V N -0.247 119.648 119.914 -0.031 0.000 3.383 54 V HA 0.077 4.202 4.120 0.009 0.000 0.272 54 V C 1.604 177.668 176.094 -0.049 0.000 1.181 54 V CA 0.942 63.218 62.300 -0.041 0.000 1.171 54 V CB -1.462 30.347 31.823 -0.024 0.000 0.800 54 V HN 0.807 nan 8.190 nan 0.000 0.515 55 L N 0.561 121.769 121.223 -0.025 0.000 2.456 55 L HA -0.096 4.249 4.340 0.009 0.000 0.224 55 L C 2.725 179.591 176.870 -0.006 0.000 1.148 55 L CA 1.703 56.548 54.840 0.008 0.000 0.825 55 L CB -0.706 41.402 42.059 0.083 0.000 0.937 55 L HN 0.491 nan 8.230 nan 0.000 0.450 56 T N -0.348 114.100 114.554 -0.176 0.000 2.915 56 T HA -0.086 4.269 4.350 0.009 0.000 0.269 56 T C 1.184 175.813 174.700 -0.118 0.000 1.071 56 T CA 0.834 62.726 62.100 -0.346 0.000 1.132 56 T CB -0.204 68.296 68.868 -0.612 0.000 0.878 56 T HN 0.269 nan 8.240 nan 0.000 0.479 57 N N 2.478 121.127 118.700 -0.085 0.000 3.091 57 N HA 0.215 4.961 4.740 0.009 0.000 0.301 57 N C -0.468 174.996 175.510 -0.076 0.000 1.325 57 N CA 0.224 53.244 53.050 -0.050 0.000 1.143 57 N CB 0.260 38.734 38.487 -0.022 0.000 1.450 57 N HN 0.549 nan 8.380 nan 0.000 0.542 58 K N -0.291 120.058 120.400 -0.085 0.000 2.551 58 K HA 0.156 4.481 4.320 0.009 0.000 0.269 58 K C -1.005 175.545 176.600 -0.084 0.000 0.949 58 K CA -0.507 55.652 56.287 -0.214 0.000 0.849 58 K CB 1.146 33.393 32.500 -0.422 0.000 1.411 58 K HN -0.048 nan 8.250 nan 0.000 0.432 59 Y N -0.714 119.614 120.300 0.046 0.000 3.168 59 Y HA -0.263 4.289 4.550 0.003 0.000 0.207 59 Y C 0.211 176.139 175.900 0.047 0.000 1.280 59 Y CA 0.512 58.640 58.100 0.047 0.000 1.235 59 Y CB -2.668 35.826 38.460 0.056 0.000 1.370 59 Y HN 0.689 nan 8.280 nan 0.000 0.537 77 E N 0.493 120.724 120.200 0.053 0.000 2.085 77 E HA -0.195 4.161 4.350 0.009 0.000 0.194 77 E C 1.840 178.462 176.600 0.037 0.000 0.994 77 E CA 1.869 58.291 56.400 0.037 0.000 0.801 77 E CB 0.223 29.939 29.700 0.026 0.000 0.743 77 E HN 0.380 nan 8.360 nan 0.000 0.453 78 V N -1.074 118.866 119.914 0.044 0.000 2.626 78 V HA -0.166 3.959 4.120 0.009 0.000 0.252 78 V C 2.144 178.266 176.094 0.048 0.000 1.067 78 V CA 2.146 64.471 62.300 0.041 0.000 1.081 78 V CB -0.560 31.287 31.823 0.040 0.000 0.686 78 V HN 0.249 nan 8.190 nan 0.000 0.468 79 E N 0.943 121.176 120.200 0.055 0.000 2.112 79 E HA -0.059 4.296 4.350 0.009 0.000 0.190 79 E C 2.232 178.858 176.600 0.043 0.000 0.979 79 E CA 1.088 57.521 56.400 0.054 0.000 0.814 79 E CB -0.225 29.508 29.700 0.055 0.000 0.762 79 E HN 0.677 nan 8.360 nan 0.000 0.460 80 A N 0.982 123.823 122.820 0.036 0.000 1.933 80 A HA -0.127 4.198 4.320 0.009 0.000 0.218 80 A C 2.134 179.728 177.584 0.017 0.000 1.175 80 A CA 0.912 52.963 52.037 0.022 0.000 0.628 80 A CB -0.521 18.491 19.000 0.020 0.000 0.814 80 A HN 0.278 nan 8.150 nan 0.000 0.444 81 L N -0.950 120.288 121.223 0.026 0.000 2.056 81 L HA -0.144 4.201 4.340 0.009 0.000 0.207 81 L C 3.097 179.994 176.870 0.045 0.000 1.078 81 L CA 0.961 55.816 54.840 0.025 0.000 0.749 81 L CB -0.511 41.564 42.059 0.027 0.000 0.901 81 L HN 0.430 nan 8.230 nan 0.000 0.433 82 A N 0.280 123.147 122.820 0.079 0.000 1.902 82 A HA -0.174 4.151 4.320 0.009 0.000 0.217 82 A C 2.208 179.823 177.584 0.052 0.000 1.181 82 A CA 1.483 53.628 52.037 0.180 0.000 0.623 82 A CB -0.614 18.507 19.000 0.200 0.000 0.818 82 A HN 0.332 nan 8.150 nan 0.000 0.443 83 I N 0.125 120.697 120.570 0.003 0.000 2.202 83 I HA -0.279 3.897 4.170 0.009 0.000 0.242 83 I C 2.672 178.727 176.117 -0.102 0.000 1.091 83 I CA 1.822 63.086 61.300 -0.060 0.000 1.368 83 I CB -0.378 37.610 38.000 -0.020 0.000 1.058 83 I HN 0.668 nan 8.210 nan 0.000 0.410 84 E N 1.405 121.566 120.200 -0.065 0.000 2.150 84 E HA -0.219 4.136 4.350 0.009 0.000 0.193 84 E C 2.238 178.774 176.600 -0.107 0.000 0.985 84 E CA 0.857 57.212 56.400 -0.074 0.000 0.814 84 E CB -0.181 29.493 29.700 -0.044 0.000 0.752 84 E HN 0.445 nan 8.360 nan 0.000 0.466 85 R N 0.477 120.911 120.500 -0.110 0.000 2.073 85 R HA -0.001 4.345 4.340 0.009 0.000 0.229 85 R C 2.538 178.659 176.300 -0.298 0.000 1.120 85 R CA 1.078 57.098 56.100 -0.133 0.000 0.967 85 R CB -0.312 29.976 30.300 -0.019 0.000 0.862 85 R HN 0.105 nan 8.270 nan 0.000 0.436 86 V N 1.467 121.062 119.914 -0.533 0.000 2.548 86 V HA -0.199 3.927 4.120 0.009 0.000 0.249 86 V C 1.721 177.621 176.094 -0.322 0.000 1.055 86 V CA 1.700 63.516 62.300 -0.807 0.000 1.065 86 V CB -0.155 30.782 31.823 -1.477 0.000 0.681 86 V HN 0.232 nan 8.190 nan 0.000 0.462 87 K N -0.340 119.921 120.400 -0.231 0.000 2.097 87 K HA -0.189 4.136 4.320 0.009 0.000 0.205 87 K C 2.332 178.873 176.600 -0.099 0.000 1.050 87 K CA 1.743 57.958 56.287 -0.120 0.000 0.938 87 K CB -0.222 32.209 32.500 -0.116 0.000 0.718 87 K HN 0.395 nan 8.250 nan 0.000 0.442 88 R N 0.773 121.193 120.500 -0.133 0.000 2.073 88 R HA -0.083 4.263 4.340 0.009 0.000 0.229 88 R C 2.198 178.406 176.300 -0.153 0.000 1.120 88 R CA 0.807 56.836 56.100 -0.118 0.000 0.967 88 R CB -0.194 30.040 30.300 -0.110 0.000 0.862 88 R HN 0.060 nan 8.270 nan 0.000 0.436 89 L N -0.114 120.965 121.223 -0.239 0.000 2.083 89 L HA -0.038 4.307 4.340 0.009 0.000 0.209 89 L C 0.895 177.448 176.870 -0.528 0.000 1.083 89 L CA 1.813 56.400 54.840 -0.422 0.000 0.752 89 L CB -0.119 41.586 42.059 -0.591 0.000 0.899 89 L HN 0.185 nan 8.230 nan 0.000 0.433 90 F N -1.138 118.751 119.950 -0.103 0.000 2.688 90 F HA 0.302 4.834 4.527 0.009 0.000 0.310 90 F C 1.050 176.823 175.800 -0.044 0.000 1.098 90 F CA -0.491 57.481 58.000 -0.045 0.000 1.228 90 F CB -0.355 38.628 39.000 -0.029 0.000 1.042 90 F HN 0.056 nan 8.300 nan 0.000 0.557 91 N N 1.516 120.244 118.700 0.047 0.000 2.725 91 N HA -0.214 4.532 4.740 0.009 0.000 0.251 91 N C -0.511 175.008 175.510 0.014 0.000 1.031 91 N CA 0.689 53.745 53.050 0.011 0.000 0.720 91 N CB -0.865 37.629 38.487 0.012 0.000 0.930 91 N HN 0.327 nan 8.380 nan 0.000 0.543 92 A N -1.038 121.790 122.820 0.013 0.000 2.325 92 A HA 0.761 5.086 4.320 0.009 0.000 0.333 92 A C 1.431 178.969 177.584 -0.077 0.000 1.155 92 A CA 0.031 52.064 52.037 -0.006 0.000 0.814 92 A CB 1.073 20.089 19.000 0.027 0.000 1.206 92 A HN 0.340 nan 8.150 nan 0.000 0.482 93 G N 0.155 108.888 108.800 -0.112 0.000 2.511 93 G HA2 0.224 4.190 3.960 0.009 0.000 0.217 93 G HA3 0.224 4.190 3.960 0.009 0.000 0.217 93 G C 0.514 175.010 174.900 -0.674 0.000 1.133 93 G CA 0.530 45.424 45.100 -0.343 0.000 0.792 93 G HN 0.776 nan 8.290 nan 0.000 0.539 94 H N -1.025 118.037 119.070 -0.014 0.000 2.974 94 H HA 0.629 5.191 4.556 0.009 0.000 0.366 94 H C -0.952 174.369 175.328 -0.012 0.000 1.155 94 H CA -0.395 55.645 56.048 -0.013 0.000 1.186 94 H CB 1.977 31.735 29.762 -0.006 0.000 1.799 94 H HN 0.200 nan 8.280 nan 0.000 0.541 95 A N 2.520 125.400 122.820 0.100 0.000 2.515 95 A HA 0.422 4.748 4.320 0.009 0.000 0.298 95 A C -0.980 176.642 177.584 0.062 0.000 1.059 95 A CA -0.819 51.253 52.037 0.057 0.000 0.698 95 A CB 2.114 21.096 19.000 -0.031 0.000 1.289 95 A HN 0.628 nan 8.150 nan 0.000 0.404 96 N N 1.150 119.898 118.700 0.080 0.000 2.399 96 N HA 0.387 5.132 4.740 0.009 0.000 0.284 96 N C -0.320 175.262 175.510 0.119 0.000 1.025 96 N CA -0.018 53.075 53.050 0.071 0.000 0.885 96 N CB 2.104 40.620 38.487 0.048 0.000 1.339 96 N HN 0.934 nan 8.380 nan 0.000 0.487 97 V N 1.255 121.228 119.914 0.098 0.000 3.176 97 V HA 0.294 4.419 4.120 0.009 0.000 0.332 97 V C 1.155 177.294 176.094 0.074 0.000 1.414 97 V CA 0.154 62.544 62.300 0.151 0.000 1.133 97 V CB 0.167 32.085 31.823 0.159 0.000 1.088 97 V HN 0.540 nan 8.190 nan 0.000 0.473 98 Q N 0.796 120.602 119.800 0.011 0.000 2.212 98 Q HA 0.190 4.535 4.340 0.009 0.000 0.199 98 Q C -1.479 174.395 176.000 -0.210 0.000 0.950 98 Q CA 0.060 55.807 55.803 -0.092 0.000 0.863 98 Q CB -0.811 27.876 28.738 -0.085 0.000 0.944 98 Q HN 0.557 nan 8.270 nan 0.000 0.465 99 P HA -0.088 nan 4.420 nan 0.000 0.265 99 P C -0.621 176.575 177.300 -0.174 0.000 1.187 99 P CA 0.769 63.786 63.100 -0.140 0.000 0.766 99 P CB 0.492 32.170 31.700 -0.036 0.000 0.820 100 H N -0.574 118.500 119.070 0.007 0.000 2.555 100 H HA 0.112 4.674 4.556 0.010 0.000 0.269 100 H C 0.774 176.090 175.328 -0.020 0.000 0.988 100 H CA 0.563 56.605 56.048 -0.010 0.000 1.178 100 H CB 0.278 30.032 29.762 -0.013 0.000 1.373 100 H HN 0.436 nan 8.280 nan 0.000 0.588 101 S N -2.480 113.264 115.700 0.072 0.000 2.611 101 S HA 0.344 4.819 4.470 0.009 0.000 0.268 101 S C 1.210 175.816 174.600 0.010 0.000 1.156 101 S CA -0.489 57.733 58.200 0.035 0.000 0.817 101 S CB 1.053 64.274 63.200 0.034 0.000 1.122 101 S HN 0.106 nan 8.310 nan 0.000 0.466 102 G N 0.851 109.655 108.800 0.007 0.000 2.418 102 G HA2 0.101 4.067 3.960 0.009 0.000 0.217 102 G HA3 0.101 4.067 3.960 0.009 0.000 0.217 102 G C 1.521 176.394 174.900 -0.045 0.000 1.158 102 G CA 1.074 46.148 45.100 -0.044 0.000 0.771 102 G HN 1.389 nan 8.290 nan 0.000 0.545 103 A N 0.254 123.064 122.820 -0.015 0.000 1.933 103 A HA -0.119 4.206 4.320 0.009 0.000 0.218 103 A C 2.284 179.865 177.584 -0.003 0.000 1.175 103 A CA 2.071 54.102 52.037 -0.009 0.000 0.628 103 A CB -0.475 18.529 19.000 0.006 0.000 0.814 103 A HN 0.490 nan 8.150 nan 0.000 0.444 104 Q N -0.651 119.154 119.800 0.007 0.000 2.172 104 Q HA -0.043 4.303 4.340 0.009 0.000 0.200 104 Q C 2.129 178.126 176.000 -0.003 0.000 0.964 104 Q CA 1.240 57.053 55.803 0.017 0.000 0.855 104 Q CB -0.318 28.447 28.738 0.046 0.000 0.918 104 Q HN 0.591 nan 8.270 nan 0.000 0.444 105 A N 1.241 124.045 122.820 -0.027 0.000 1.902 105 A HA -0.218 4.107 4.320 0.009 0.000 0.217 105 A C 1.767 179.318 177.584 -0.054 0.000 1.181 105 A CA 1.688 53.695 52.037 -0.051 0.000 0.623 105 A CB -0.634 18.306 19.000 -0.100 0.000 0.818 105 A HN 0.445 nan 8.150 nan 0.000 0.443 106 N N 0.135 118.801 118.700 -0.057 0.000 2.244 106 N HA -0.080 4.666 4.740 0.009 0.000 0.183 106 N C 1.772 177.264 175.510 -0.029 0.000 1.016 106 N CA 1.386 54.401 53.050 -0.058 0.000 0.866 106 N CB -0.717 37.735 38.487 -0.058 0.000 0.980 106 N HN 0.478 nan 8.380 nan 0.000 0.430 107 G N 0.226 109.023 108.800 -0.004 0.000 2.403 107 G HA2 -0.084 3.881 3.960 0.009 0.000 0.216 107 G HA3 -0.084 3.881 3.960 0.009 0.000 0.216 107 G C 1.598 176.520 174.900 0.035 0.000 1.154 107 G CA 0.888 46.006 45.100 0.030 0.000 0.784 107 G HN 0.418 nan 8.290 nan 0.000 0.538 108 A N 0.080 122.908 122.820 0.013 0.000 1.930 108 A HA 0.155 4.481 4.320 0.009 0.000 0.217 108 A C 2.553 180.141 177.584 0.006 0.000 1.175 108 A CA 1.614 53.658 52.037 0.013 0.000 0.627 108 A CB -0.440 18.561 19.000 0.001 0.000 0.815 108 A HN 0.226 nan 8.150 nan 0.000 0.443 109 V N -0.319 119.587 119.914 -0.014 0.000 2.323 109 V HA -0.261 3.864 4.120 0.009 0.000 0.244 109 V C 2.609 178.682 176.094 -0.034 0.000 1.041 109 V CA 2.123 64.405 62.300 -0.030 0.000 1.025 109 V CB -0.602 31.188 31.823 -0.055 0.000 0.656 109 V HN 0.571 nan 8.190 nan 0.000 0.451 110 M N -0.283 119.293 119.600 -0.040 0.000 2.117 110 M HA -0.173 4.312 4.480 0.009 0.000 0.262 110 M C 2.323 178.670 176.300 0.079 0.000 1.065 110 M CA 2.297 57.547 55.300 -0.083 0.000 1.114 110 M CB -0.578 31.942 32.600 -0.133 0.000 1.361 110 M HN 0.432 nan 8.290 nan 0.000 0.408 111 L N -1.156 120.150 121.223 0.139 0.000 2.456 111 L HA 0.130 4.475 4.340 0.009 0.000 0.224 111 L C 2.318 179.247 176.870 0.099 0.000 1.148 111 L CA 2.089 57.027 54.840 0.163 0.000 0.825 111 L CB -2.006 40.112 42.059 0.099 0.000 0.937 111 L HN 0.467 nan 8.230 nan 0.000 0.450 112 A N -2.367 120.485 122.820 0.053 0.000 2.108 112 A HA 0.425 4.750 4.320 0.009 0.000 0.206 112 A C 1.774 179.363 177.584 0.009 0.000 1.212 112 A CA 0.856 52.906 52.037 0.023 0.000 0.843 112 A CB 0.146 19.148 19.000 0.003 0.000 0.902 112 A HN 0.450 nan 8.150 nan 0.000 0.477 113 L N -1.191 120.028 121.223 -0.007 0.000 2.731 113 L HA 0.528 4.873 4.340 0.009 0.000 0.240 113 L C 0.649 177.494 176.870 -0.041 0.000 1.120 113 L CA 0.624 55.440 54.840 -0.040 0.000 0.913 113 L CB 0.457 42.473 42.059 -0.072 0.000 1.213 113 L HN 0.332 nan 8.230 nan 0.000 0.515 114 A N -1.045 121.779 122.820 0.007 0.000 2.435 114 A HA 0.813 5.139 4.320 0.009 0.000 0.304 114 A C -0.255 177.505 177.584 0.293 0.000 1.064 114 A CA -0.253 51.820 52.037 0.061 0.000 0.727 114 A CB 0.981 19.806 19.000 -0.291 0.000 1.284 114 A HN -0.041 nan 8.150 nan 0.000 0.415 115 K N 2.306 122.885 120.400 0.299 0.000 2.098 115 K HA 0.828 5.154 4.320 0.009 0.000 0.258 115 K C -2.895 173.856 176.600 0.251 0.000 0.973 115 K CA -2.098 54.324 56.287 0.224 0.000 0.898 115 K CB 0.164 32.729 32.500 0.109 0.000 1.057 115 K HN 0.675 nan 8.250 nan 0.000 0.447 116 P HA 0.137 nan 4.420 nan 0.000 0.264 116 P C 0.795 178.067 177.300 -0.047 0.000 1.193 116 P CA 1.663 64.627 63.100 -0.227 0.000 0.763 116 P CB 0.692 32.273 31.700 -0.198 0.000 0.810 117 G N 2.121 110.910 108.800 -0.018 0.000 2.194 117 G HA2 -0.175 3.790 3.960 0.009 0.000 0.236 117 G HA3 -0.175 3.790 3.960 0.009 0.000 0.236 117 G C 0.028 175.007 174.900 0.133 0.000 0.987 117 G CA -0.232 44.898 45.100 0.050 0.000 0.635 117 G HN 0.513 nan 8.290 nan 0.000 0.520 118 D N 0.973 121.519 120.400 0.244 0.000 2.400 118 D HA 0.469 5.114 4.640 0.009 0.000 0.238 118 D C 0.488 176.908 176.300 0.199 0.000 1.157 118 D CA 0.781 54.912 54.000 0.219 0.000 0.889 118 D CB 0.831 41.766 40.800 0.224 0.000 1.199 118 D HN 0.043 nan 8.370 nan 0.000 0.436 119 T N 1.208 115.826 114.554 0.107 0.000 2.744 119 T HA 0.402 4.757 4.350 0.009 0.000 0.291 119 T C -0.345 174.370 174.700 0.024 0.000 0.957 119 T CA -0.529 61.623 62.100 0.086 0.000 1.002 119 T CB 0.689 69.618 68.868 0.102 0.000 0.919 119 T HN -0.036 nan 8.240 nan 0.000 0.468 120 V N 5.344 125.255 119.914 -0.005 0.000 2.448 120 V HA 0.473 4.598 4.120 0.009 0.000 0.295 120 V C -0.477 175.605 176.094 -0.020 0.000 1.025 120 V CA -0.959 61.300 62.300 -0.069 0.000 0.859 120 V CB 1.626 33.329 31.823 -0.200 0.000 0.988 120 V HN 0.638 nan 8.190 nan 0.000 0.431 121 L N 5.199 126.428 121.223 0.009 0.000 2.262 121 L HA 0.912 5.257 4.340 0.009 0.000 0.288 121 L C 0.319 177.256 176.870 0.111 0.000 1.035 121 L CA 0.479 55.362 54.840 0.072 0.000 0.820 121 L CB 0.772 42.898 42.059 0.110 0.000 1.204 121 L HN 0.737 nan 8.230 nan 0.000 0.424 122 G N 4.236 113.041 108.800 0.007 0.000 2.605 122 G HA2 0.482 4.448 3.960 0.009 0.000 0.296 122 G HA3 0.482 4.448 3.960 0.009 0.000 0.296 122 G C -1.264 173.233 174.900 -0.672 0.000 1.304 122 G CA -0.860 44.142 45.100 -0.164 0.000 0.941 122 G HN 0.616 nan 8.290 nan 0.000 0.475 123 M N 0.923 120.004 119.600 -0.864 0.000 2.250 123 M HA 0.565 5.050 4.480 0.009 0.000 0.344 123 M C -0.226 175.755 176.300 -0.533 0.000 1.150 123 M CA -0.139 54.499 55.300 -1.103 0.000 1.147 123 M CB 1.302 33.470 32.600 -0.720 0.000 1.498 123 M HN 0.490 nan 8.290 nan 0.000 0.461 124 S N 3.792 119.215 115.700 -0.462 0.000 2.603 124 S HA 0.597 5.073 4.470 0.009 0.000 0.274 124 S C -1.402 173.058 174.600 -0.233 0.000 1.168 124 S CA -0.780 57.256 58.200 -0.273 0.000 0.963 124 S CB 1.244 64.309 63.200 -0.224 0.000 1.078 124 S HN 0.652 nan 8.310 nan 0.000 0.477 145 N N 2.357 121.194 118.700 0.228 0.000 2.555 145 N HA 0.538 5.284 4.740 0.009 0.000 0.244 145 N C -0.600 174.978 175.510 0.113 0.000 1.114 145 N CA 0.003 53.134 53.050 0.136 0.000 0.963 145 N CB 0.737 39.292 38.487 0.114 0.000 1.276 145 N HN 0.753 nan 8.380 nan 0.000 0.510 146 A N 4.416 127.292 122.820 0.093 0.000 2.396 146 A HA 0.390 4.716 4.320 0.009 0.000 0.279 146 A C -0.150 177.448 177.584 0.024 0.000 1.165 146 A CA -0.344 51.721 52.037 0.047 0.000 0.824 146 A CB -0.143 18.879 19.000 0.037 0.000 1.100 146 A HN 0.701 nan 8.150 nan 0.000 0.516 147 L N 1.861 123.089 121.223 0.008 0.000 2.325 147 L HA 0.711 5.057 4.340 0.009 0.000 0.278 147 L C 0.604 177.447 176.870 -0.045 0.000 1.023 147 L CA -0.544 54.285 54.840 -0.019 0.000 0.811 147 L CB 1.602 43.637 42.059 -0.041 0.000 1.249 147 L HN 0.815 nan 8.230 nan 0.000 0.431 148 Q N 2.121 121.881 119.800 -0.066 0.000 2.337 148 Q HA 0.571 4.917 4.340 0.009 0.000 0.266 148 Q C -1.252 174.712 176.000 -0.059 0.000 1.023 148 Q CA -0.723 55.007 55.803 -0.122 0.000 0.829 148 Q CB 2.003 30.656 28.738 -0.142 0.000 1.306 148 Q HN 0.568 nan 8.270 nan 0.000 0.449 149 Y N -0.460 119.789 120.300 -0.085 0.000 2.549 149 Y HA 0.950 5.506 4.550 0.009 0.000 0.339 149 Y C 0.474 176.314 175.900 -0.101 0.000 1.053 149 Y CA -0.826 57.224 58.100 -0.083 0.000 1.105 149 Y CB 1.752 40.171 38.460 -0.069 0.000 1.258 149 Y HN 0.874 nan 8.280 nan 0.000 0.478 150 G N 0.413 109.264 108.800 0.084 0.000 3.107 150 G HA2 0.568 4.533 3.960 0.009 0.000 0.233 150 G HA3 0.568 4.533 3.960 0.009 0.000 0.233 150 G C -1.142 173.778 174.900 0.034 0.000 1.168 150 G CA -0.367 44.714 45.100 -0.031 0.000 0.801 150 G HN 1.204 nan 8.290 nan 0.000 0.605 151 V N -1.409 118.522 119.914 0.029 0.000 2.975 151 V HA 0.792 4.917 4.120 0.009 0.000 0.318 151 V C 0.557 176.782 176.094 0.218 0.000 1.077 151 V CA -0.247 62.108 62.300 0.091 0.000 1.000 151 V CB 1.319 33.214 31.823 0.121 0.000 1.066 151 V HN 1.049 nan 8.190 nan 0.000 0.452 152 S N 1.224 117.022 115.700 0.163 0.000 2.549 152 S HA 0.171 4.646 4.470 0.009 0.000 0.283 152 S C 1.182 175.859 174.600 0.128 0.000 1.320 152 S CA 0.390 58.669 58.200 0.131 0.000 1.058 152 S CB 0.390 63.627 63.200 0.060 0.000 0.882 152 S HN 1.078 nan 8.310 nan 0.000 0.498 153 R N 2.884 123.318 120.500 -0.109 0.000 2.193 153 R HA -0.071 4.274 4.340 0.009 0.000 0.229 153 R C 0.515 176.704 176.300 -0.185 0.000 1.110 153 R CA 1.994 57.815 56.100 -0.465 0.000 0.988 153 R CB -0.133 29.581 30.300 -0.977 0.000 0.871 153 R HN 0.666 nan 8.270 nan 0.000 0.458 154 D N -0.933 119.410 120.400 -0.095 0.000 2.388 154 D HA -0.019 4.626 4.640 0.009 0.000 0.208 154 D C 1.272 177.567 176.300 -0.008 0.000 1.035 154 D CA 1.490 55.456 54.000 -0.056 0.000 0.875 154 D CB 0.897 41.664 40.800 -0.055 0.000 0.984 154 D HN 0.455 nan 8.370 nan 0.000 0.508 155 T N -3.144 111.423 114.554 0.022 0.000 2.959 155 T HA 0.114 4.470 4.350 0.009 0.000 0.254 155 T C 1.115 175.859 174.700 0.074 0.000 1.003 155 T CA -0.072 62.053 62.100 0.042 0.000 0.950 155 T CB 0.749 69.645 68.868 0.046 0.000 1.090 155 T HN -0.178 nan 8.240 nan 0.000 0.503 156 M N 0.078 119.742 119.600 0.108 0.000 2.908 156 M HA -0.113 4.372 4.480 0.009 0.000 0.191 156 M C -0.470 175.950 176.300 0.200 0.000 0.619 156 M CA 0.502 55.894 55.300 0.153 0.000 0.709 156 M CB -2.413 30.256 32.600 0.114 0.000 2.554 156 M HN 0.435 nan 8.290 nan 0.000 0.356 157 L N -0.011 121.316 121.223 0.174 0.000 2.344 157 L HA 0.537 4.883 4.340 0.009 0.000 0.272 157 L C 1.034 177.975 176.870 0.117 0.000 1.035 157 L CA -0.990 53.985 54.840 0.226 0.000 0.807 157 L CB 1.309 43.475 42.059 0.178 0.000 1.237 157 L HN 0.051 nan 8.230 nan 0.000 0.442 158 I N 1.435 122.020 120.570 0.026 0.000 2.906 158 I HA -0.173 4.002 4.170 0.009 0.000 0.302 158 I C -0.009 175.955 176.117 -0.254 0.000 1.220 158 I CA 0.633 61.784 61.300 -0.249 0.000 1.441 158 I CB 0.156 37.815 38.000 -0.569 0.000 1.336 158 I HN 0.608 nan 8.210 nan 0.000 0.565 159 D N 6.124 126.398 120.400 -0.209 0.000 2.470 159 D HA 0.094 4.740 4.640 0.009 0.000 0.226 159 D C 0.439 176.593 176.300 -0.244 0.000 1.196 159 D CA 0.209 54.128 54.000 -0.135 0.000 0.979 159 D CB 0.225 41.004 40.800 -0.035 0.000 1.059 159 D HN 0.333 nan 8.370 nan 0.000 0.515 160 Y N 0.495 120.705 120.300 -0.150 0.000 2.243 160 Y HA -0.100 4.456 4.550 0.009 0.000 0.293 160 Y C 1.922 177.716 175.900 -0.177 0.000 1.124 160 Y CA 0.575 58.528 58.100 -0.245 0.000 1.159 160 Y CB 0.250 38.545 38.460 -0.275 0.000 1.008 160 Y HN 0.232 nan 8.280 nan 0.000 0.527 161 D N -0.448 119.977 120.400 0.041 0.000 2.178 161 D HA -0.157 4.488 4.640 0.009 0.000 0.202 161 D C 2.325 178.617 176.300 -0.013 0.000 0.974 161 D CA 1.553 55.557 54.000 0.007 0.000 0.841 161 D CB -0.221 40.584 40.800 0.008 0.000 0.953 161 D HN 0.484 nan 8.370 nan 0.000 0.478 162 Q N 0.149 119.934 119.800 -0.025 0.000 2.331 162 Q HA 0.096 4.441 4.340 0.009 0.000 0.203 162 Q C 2.299 178.266 176.000 -0.056 0.000 0.944 162 Q CA 0.547 56.336 55.803 -0.025 0.000 0.892 162 Q CB -0.616 28.118 28.738 -0.007 0.000 0.983 162 Q HN 0.224 nan 8.270 nan 0.000 0.482 163 V N 0.932 120.767 119.914 -0.131 0.000 2.346 163 V HA -0.242 3.883 4.120 0.009 0.000 0.244 163 V C 2.477 178.503 176.094 -0.114 0.000 1.037 163 V CA 2.048 64.215 62.300 -0.221 0.000 1.029 163 V CB -0.058 31.492 31.823 -0.455 0.000 0.663 163 V HN 0.850 nan 8.190 nan 0.000 0.454 164 E N 0.779 120.935 120.200 -0.074 0.000 2.017 164 E HA -0.244 4.111 4.350 0.009 0.000 0.193 164 E C 2.245 178.842 176.600 -0.005 0.000 0.997 164 E CA 1.575 57.959 56.400 -0.026 0.000 0.804 164 E CB -0.371 29.318 29.700 -0.018 0.000 0.757 164 E HN 0.460 nan 8.360 nan 0.000 0.448 165 A N 1.694 124.511 122.820 -0.005 0.000 1.909 165 A HA -0.267 4.058 4.320 0.009 0.000 0.221 165 A C 2.322 179.925 177.584 0.032 0.000 1.223 165 A CA 2.097 54.143 52.037 0.014 0.000 0.658 165 A CB -1.085 17.923 19.000 0.013 0.000 0.831 165 A HN 0.524 nan 8.150 nan 0.000 0.462 166 L N -1.816 119.414 121.223 0.011 0.000 2.341 166 L HA 0.142 4.488 4.340 0.009 0.000 0.214 166 L C 2.543 179.431 176.870 0.030 0.000 1.115 166 L CA 1.214 56.057 54.840 0.005 0.000 0.820 166 L CB -0.263 41.754 42.059 -0.070 0.000 0.944 166 L HN 0.380 nan 8.230 nan 0.000 0.452 167 A N -0.413 122.424 122.820 0.028 0.000 1.872 167 A HA -0.216 4.110 4.320 0.009 0.000 0.214 167 A C 2.127 179.757 177.584 0.076 0.000 1.187 167 A CA 1.392 53.460 52.037 0.051 0.000 0.614 167 A CB -0.486 18.535 19.000 0.036 0.000 0.826 167 A HN 0.497 nan 8.150 nan 0.000 0.442 168 Q N -0.345 119.493 119.800 0.062 0.000 2.077 168 Q HA -0.271 4.075 4.340 0.009 0.000 0.206 168 Q C 2.232 178.280 176.000 0.080 0.000 0.989 168 Q CA 2.516 58.355 55.803 0.059 0.000 0.853 168 Q CB -0.315 28.449 28.738 0.044 0.000 0.907 168 Q HN 0.800 nan 8.270 nan 0.000 0.418 169 Q N -1.166 118.708 119.800 0.123 0.000 1.948 169 Q HA -0.218 4.128 4.340 0.009 0.000 0.205 169 Q C 1.377 177.472 176.000 0.158 0.000 0.992 169 Q CA 2.038 57.942 55.803 0.169 0.000 0.849 169 Q CB -0.166 28.765 28.738 0.320 0.000 0.918 169 Q HN 0.558 nan 8.270 nan 0.000 0.421 170 H N -0.184 118.901 119.070 0.026 0.000 2.548 170 H HA 0.218 4.779 4.556 0.009 0.000 0.265 170 H C 0.128 175.472 175.328 0.026 0.000 0.969 170 H CA 1.052 57.117 56.048 0.028 0.000 1.155 170 H CB 0.176 29.959 29.762 0.034 0.000 1.394 170 H HN 0.413 nan 8.280 nan 0.000 0.570 171 K N 0.760 121.240 120.400 0.134 0.000 3.653 171 K HA -0.123 4.202 4.320 0.009 0.000 0.275 171 K C -2.573 174.072 176.600 0.075 0.000 0.962 171 K CA 0.693 57.027 56.287 0.079 0.000 0.773 171 K CB -2.888 29.642 32.500 0.050 0.000 1.463 171 K HN 0.470 nan 8.250 nan 0.000 0.450 172 P HA 0.287 nan 4.420 nan 0.000 0.278 172 P C 0.784 178.097 177.300 0.023 0.000 1.238 172 P CA 0.336 63.468 63.100 0.052 0.000 0.794 172 P CB 1.627 33.357 31.700 0.049 0.000 0.955 173 S N 2.186 117.887 115.700 0.002 0.000 2.470 173 S HA 0.116 4.591 4.470 0.009 0.000 0.225 173 S C 0.776 175.343 174.600 -0.054 0.000 1.006 173 S CA 0.038 58.225 58.200 -0.022 0.000 0.934 173 S CB -0.141 63.048 63.200 -0.018 0.000 0.778 173 S HN 0.494 nan 8.310 nan 0.000 0.517 174 L N 1.214 122.402 121.223 -0.060 0.000 2.470 174 L HA 0.593 4.938 4.340 0.009 0.000 0.268 174 L C -1.890 174.958 176.870 -0.036 0.000 0.964 174 L CA -0.844 53.949 54.840 -0.078 0.000 0.839 174 L CB 1.973 43.940 42.059 -0.152 0.000 1.276 174 L HN 0.172 nan 8.230 nan 0.000 0.403 175 I N 5.440 126.009 120.570 -0.001 0.000 2.377 175 I HA 0.426 4.601 4.170 0.009 0.000 0.293 175 I C -0.491 175.629 176.117 0.003 0.000 0.987 175 I CA -0.588 60.734 61.300 0.038 0.000 1.185 175 I CB 2.024 40.077 38.000 0.089 0.000 1.341 175 I HN 0.456 nan 8.210 nan 0.000 0.455 176 I N 5.527 126.098 120.570 0.003 0.000 2.389 176 I HA 0.564 4.740 4.170 0.009 0.000 0.288 176 I C 0.096 176.154 176.117 -0.099 0.000 0.999 176 I CA -0.394 60.870 61.300 -0.060 0.000 1.129 176 I CB 1.780 39.734 38.000 -0.077 0.000 1.288 176 I HN 0.590 nan 8.210 nan 0.000 0.444 177 A N 4.438 127.119 122.820 -0.232 0.000 2.337 177 A HA 0.956 5.281 4.320 0.009 0.000 0.331 177 A C 0.431 177.945 177.584 -0.116 0.000 1.137 177 A CA 0.203 51.999 52.037 -0.401 0.000 0.807 177 A CB 1.167 19.629 19.000 -0.896 0.000 1.250 177 A HN 1.079 nan 8.150 nan 0.000 0.468 178 G N -1.152 107.629 108.800 -0.031 0.000 2.496 178 G HA2 0.369 4.335 3.960 0.009 0.000 0.243 178 G HA3 0.369 4.335 3.960 0.009 0.000 0.243 178 G C 0.971 175.886 174.900 0.026 0.000 1.176 178 G CA 2.049 47.193 45.100 0.074 0.000 0.940 178 G HN 2.557 nan 8.290 nan 0.000 0.573 179 F N -1.483 118.518 119.950 0.084 0.000 2.547 179 F HA -0.199 4.333 4.527 0.009 0.000 0.660 179 F C 1.863 177.769 175.800 0.177 0.000 0.492 179 F CA 2.372 60.427 58.000 0.092 0.000 0.849 179 F CB -1.873 37.112 39.000 -0.025 0.000 1.694 179 F HN 2.094 nan 8.300 nan 0.000 0.262 180 S N 0.920 116.637 115.700 0.027 0.000 2.586 180 S HA 0.700 5.175 4.470 0.009 0.000 0.274 180 S C 0.642 175.087 174.600 -0.258 0.000 1.281 180 S CA 0.082 58.222 58.200 -0.100 0.000 1.035 180 S CB 1.468 64.601 63.200 -0.111 0.000 0.962 180 S HN 2.042 nan 8.310 nan 0.000 0.512 181 A N 2.936 125.449 122.820 -0.512 0.000 3.026 181 A HA 0.259 4.585 4.320 0.009 0.000 0.272 181 A C -0.561 176.936 177.584 -0.145 0.000 1.782 181 A CA -0.079 51.637 52.037 -0.535 0.000 1.451 181 A CB -0.916 17.770 19.000 -0.522 0.000 1.081 181 A HN 0.683 nan 8.150 nan 0.000 0.611 182 Y N 3.777 123.971 120.300 -0.177 0.000 2.320 182 Y HA 0.483 5.038 4.550 0.009 0.000 0.334 182 Y C -1.877 173.986 175.900 -0.062 0.000 1.055 182 Y CA -2.329 55.719 58.100 -0.085 0.000 1.143 182 Y CB 1.770 40.214 38.460 -0.026 0.000 1.193 182 Y HN 0.407 nan 8.280 nan 0.000 0.477 183 P HA 0.124 nan 4.420 nan 0.000 0.257 183 P C -0.415 176.648 177.300 -0.396 0.000 1.281 183 P CA 0.509 63.388 63.100 -0.368 0.000 0.826 183 P CB 0.512 32.038 31.700 -0.290 0.000 1.237 184 R N 0.453 120.546 120.500 -0.678 0.000 2.854 184 R HA 0.410 4.756 4.340 0.009 0.000 0.271 184 R C 0.364 176.671 176.300 0.013 0.000 0.996 184 R CA -1.167 54.724 56.100 -0.347 0.000 0.961 184 R CB 1.115 31.182 30.300 -0.388 0.000 1.182 184 R HN -0.020 nan 8.270 nan 0.000 0.479 185 K N 1.198 121.663 120.400 0.109 0.000 2.518 185 K HA 0.053 4.379 4.320 0.009 0.000 0.276 185 K C -0.060 176.710 176.600 0.283 0.000 0.974 185 K CA 0.446 56.852 56.287 0.199 0.000 0.986 185 K CB 0.248 32.722 32.500 -0.044 0.000 0.901 185 K HN 0.282 nan 8.250 nan 0.000 0.497 186 L N 2.028 123.411 121.223 0.267 0.000 2.307 186 L HA 0.160 4.506 4.340 0.009 0.000 0.284 186 L C -0.030 176.631 176.870 -0.349 0.000 1.023 186 L CA -0.708 54.153 54.840 0.036 0.000 0.810 186 L CB 1.377 43.376 42.059 -0.101 0.000 1.231 186 L HN 0.589 nan 8.230 nan 0.000 0.423 187 D N 2.793 123.135 120.400 -0.097 0.000 2.522 187 D HA 0.139 4.784 4.640 0.009 0.000 0.218 187 D C 0.816 177.069 176.300 -0.078 0.000 1.149 187 D CA -0.081 53.777 54.000 -0.237 0.000 0.981 187 D CB 0.347 40.904 40.800 -0.405 0.000 1.041 187 D HN 0.308 nan 8.370 nan 0.000 0.518 188 F N 1.516 121.536 119.950 0.118 0.000 2.216 188 F HA -0.133 4.400 4.527 0.009 0.000 0.300 188 F C 2.510 178.245 175.800 -0.108 0.000 1.085 188 F CA 0.708 58.785 58.000 0.128 0.000 1.326 188 F CB -0.025 39.019 39.000 0.074 0.000 1.027 188 F HN 0.415 nan 8.300 nan 0.000 0.497 189 A N 0.405 123.044 122.820 -0.303 0.000 1.902 189 A HA -0.224 4.101 4.320 0.009 0.000 0.217 189 A C 2.183 179.722 177.584 -0.076 0.000 1.181 189 A CA 1.772 53.651 52.037 -0.263 0.000 0.623 189 A CB -0.768 18.075 19.000 -0.263 0.000 0.818 189 A HN 0.340 nan 8.150 nan 0.000 0.443 190 R N -1.903 118.500 120.500 -0.161 0.000 2.092 190 R HA -0.084 4.261 4.340 0.009 0.000 0.231 190 R C 1.682 177.913 176.300 -0.115 0.000 1.119 190 R CA 1.460 57.418 56.100 -0.237 0.000 0.970 190 R CB -0.356 29.605 30.300 -0.565 0.000 0.864 190 R HN 0.441 nan 8.270 nan 0.000 0.440 191 F N 0.382 120.360 119.950 0.047 0.000 2.186 191 F HA -0.080 4.453 4.527 0.010 0.000 0.299 191 F C 2.507 178.362 175.800 0.091 0.000 1.090 191 F CA 1.288 59.355 58.000 0.112 0.000 1.307 191 F CB -0.207 38.909 39.000 0.193 0.000 1.019 191 F HN -0.007 nan 8.300 nan 0.000 0.489 192 R N 0.789 121.452 120.500 0.271 0.000 2.115 192 R HA 0.046 4.391 4.340 0.009 0.000 0.226 192 R C 2.047 178.431 176.300 0.140 0.000 1.100 192 R CA 1.378 57.600 56.100 0.203 0.000 0.980 192 R CB -0.932 29.479 30.300 0.185 0.000 0.875 192 R HN 0.145 nan 8.270 nan 0.000 0.445 193 A N 0.580 123.454 122.820 0.090 0.000 1.873 193 A HA -0.055 4.270 4.320 0.009 0.000 0.215 193 A C 2.261 179.877 177.584 0.052 0.000 1.186 193 A CA 1.538 53.605 52.037 0.049 0.000 0.616 193 A CB -0.561 18.439 19.000 -0.001 0.000 0.823 193 A HN 0.345 nan 8.150 nan 0.000 0.442 194 I N -0.248 120.355 120.570 0.055 0.000 2.286 194 I HA -0.273 3.903 4.170 0.009 0.000 0.248 194 I C 2.946 179.111 176.117 0.081 0.000 1.115 194 I CA 0.938 62.270 61.300 0.052 0.000 1.392 194 I CB -0.307 37.722 38.000 0.048 0.000 1.065 194 I HN 0.373 nan 8.210 nan 0.000 0.418 195 A N 0.614 123.507 122.820 0.122 0.000 1.877 195 A HA -0.238 4.087 4.320 0.009 0.000 0.216 195 A C 1.973 179.620 177.584 0.105 0.000 1.186 195 A CA 2.033 54.147 52.037 0.128 0.000 0.620 195 A CB -0.612 18.499 19.000 0.184 0.000 0.822 195 A HN 0.321 nan 8.150 nan 0.000 0.443 196 D N 0.037 120.504 120.400 0.111 0.000 2.182 196 D HA -0.079 4.566 4.640 0.009 0.000 0.201 196 D C 2.150 178.488 176.300 0.063 0.000 0.986 196 D CA 1.479 55.535 54.000 0.094 0.000 0.847 196 D CB -0.343 40.509 40.800 0.086 0.000 0.942 196 D HN 0.377 nan 8.370 nan 0.000 0.467 197 S N -0.306 115.426 115.700 0.054 0.000 2.442 197 S HA -0.086 4.389 4.470 0.009 0.000 0.236 197 S C 1.845 176.467 174.600 0.036 0.000 1.007 197 S CA 0.960 59.183 58.200 0.038 0.000 0.965 197 S CB 0.216 63.435 63.200 0.031 0.000 0.773 197 S HN 0.350 nan 8.310 nan 0.000 0.504 198 V N -3.139 116.800 119.914 0.042 0.000 3.252 198 V HA 0.670 4.795 4.120 0.009 0.000 0.320 198 V C 0.772 176.886 176.094 0.033 0.000 1.459 198 V CA 0.028 62.351 62.300 0.037 0.000 1.095 198 V CB -0.412 31.437 31.823 0.042 0.000 0.997 198 V HN 0.348 nan 8.190 nan 0.000 0.469 199 G N 0.590 109.411 108.800 0.034 0.000 2.246 199 G HA2 0.062 4.027 3.960 0.009 0.000 0.273 199 G HA3 0.062 4.027 3.960 0.009 0.000 0.273 199 G C 0.225 175.127 174.900 0.004 0.000 1.055 199 G CA 0.525 45.638 45.100 0.022 0.000 0.851 199 G HN 1.814 nan 8.290 nan 0.000 0.500 200 A N -0.476 122.351 122.820 0.012 0.000 2.337 200 A HA 0.823 5.149 4.320 0.009 0.000 0.331 200 A C 0.410 177.962 177.584 -0.053 0.000 1.137 200 A CA -0.659 51.368 52.037 -0.016 0.000 0.807 200 A CB 1.096 20.105 19.000 0.016 0.000 1.250 200 A HN 0.324 nan 8.150 nan 0.000 0.468 201 K N 0.267 120.570 120.400 -0.162 0.000 2.154 201 K HA 0.412 4.738 4.320 0.009 0.000 0.264 201 K C -1.186 175.417 176.600 0.006 0.000 1.008 201 K CA -0.556 55.529 56.287 -0.336 0.000 0.937 201 K CB 1.268 33.485 32.500 -0.472 0.000 1.002 201 K HN 0.458 nan 8.250 nan 0.000 0.469 202 L N 3.405 124.813 121.223 0.309 0.000 2.287 202 L HA 0.393 4.739 4.340 0.009 0.000 0.287 202 L C -0.671 176.282 176.870 0.139 0.000 1.022 202 L CA -0.162 54.809 54.840 0.220 0.000 0.814 202 L CB 1.245 43.450 42.059 0.244 0.000 1.217 202 L HN 0.664 nan 8.230 nan 0.000 0.420 203 M N 5.705 125.319 119.600 0.023 0.000 2.364 203 M HA 0.660 5.145 4.480 0.009 0.000 0.334 203 M C -1.716 174.534 176.300 -0.082 0.000 1.107 203 M CA -0.599 54.680 55.300 -0.035 0.000 0.988 203 M CB 1.677 34.239 32.600 -0.064 0.000 1.673 203 M HN 0.401 nan 8.290 nan 0.000 0.441 204 V N 3.916 123.756 119.914 -0.124 0.000 2.444 204 V HA 0.304 4.429 4.120 0.009 0.000 0.294 204 V C -0.941 175.052 176.094 -0.168 0.000 1.022 204 V CA -0.635 61.565 62.300 -0.167 0.000 0.850 204 V CB 1.694 33.324 31.823 -0.322 0.000 0.992 204 V HN 0.812 nan 8.190 nan 0.000 0.426 205 D N 5.584 125.911 120.400 -0.122 0.000 2.428 205 D HA 0.300 4.945 4.640 0.009 0.000 0.221 205 D C 0.673 176.920 176.300 -0.089 0.000 1.123 205 D CA -0.473 53.451 54.000 -0.127 0.000 0.869 205 D CB 1.285 42.028 40.800 -0.095 0.000 1.032 205 D HN 0.601 nan 8.370 nan 0.000 0.506 206 M N 1.954 121.465 119.600 -0.149 0.000 2.551 206 M HA 0.400 4.886 4.480 0.009 0.000 0.252 206 M C 1.211 177.460 176.300 -0.085 0.000 1.219 206 M CA -0.425 54.824 55.300 -0.084 0.000 0.978 206 M CB 0.829 33.351 32.600 -0.130 0.000 1.533 206 M HN 0.158 nan 8.290 nan 0.000 0.474 207 A N 0.800 123.526 122.820 -0.155 0.000 1.948 207 A HA -0.183 4.142 4.320 0.009 0.000 0.220 207 A C 1.840 179.301 177.584 -0.205 0.000 1.177 207 A CA 1.614 53.512 52.037 -0.232 0.000 0.636 207 A CB -1.099 17.701 19.000 -0.333 0.000 0.815 207 A HN 0.749 nan 8.150 nan 0.000 0.449 208 H N -0.975 118.104 119.070 0.014 0.000 2.548 208 H HA 0.155 4.716 4.556 0.009 0.000 0.268 208 H C 1.328 176.739 175.328 0.138 0.000 0.975 208 H CA 1.386 57.483 56.048 0.082 0.000 1.195 208 H CB 0.159 29.983 29.762 0.103 0.000 1.397 208 H HN 0.754 nan 8.280 nan 0.000 0.572 209 I N -3.754 116.918 120.570 0.170 0.000 3.994 209 I HA 0.447 4.623 4.170 0.009 0.000 0.323 209 I C 1.668 177.859 176.117 0.122 0.000 1.501 209 I CA -0.229 61.149 61.300 0.129 0.000 1.112 209 I CB 0.414 38.456 38.000 0.071 0.000 1.254 209 I HN -0.159 nan 8.210 nan 0.000 0.495 210 A N 1.981 124.885 122.820 0.139 0.000 1.902 210 A HA 0.005 4.330 4.320 0.009 0.000 0.217 210 A C 2.268 180.112 177.584 0.433 0.000 1.181 210 A CA 2.124 54.327 52.037 0.277 0.000 0.623 210 A CB -1.217 17.940 19.000 0.262 0.000 0.818 210 A HN 0.561 nan 8.150 nan 0.000 0.443 211 G N -0.812 108.194 108.800 0.342 0.000 2.422 211 G HA2 -0.037 3.929 3.960 0.009 0.000 0.218 211 G HA3 -0.037 3.929 3.960 0.009 0.000 0.218 211 G C 1.444 176.549 174.900 0.343 0.000 1.140 211 G CA 1.142 46.526 45.100 0.472 0.000 0.775 211 G HN 0.326 nan 8.290 nan 0.000 0.545 212 V N 1.006 121.033 119.914 0.189 0.000 2.427 212 V HA -0.092 4.034 4.120 0.009 0.000 0.248 212 V C 2.723 178.960 176.094 0.238 0.000 1.051 212 V CA 1.265 63.654 62.300 0.149 0.000 1.048 212 V CB -0.308 31.595 31.823 0.132 0.000 0.666 212 V HN 0.377 nan 8.190 nan 0.000 0.456 213 I N 0.592 121.345 120.570 0.306 0.000 2.252 213 I HA -0.182 3.993 4.170 0.009 0.000 0.245 213 I C 2.644 178.937 176.117 0.292 0.000 1.102 213 I CA 1.369 62.894 61.300 0.375 0.000 1.385 213 I CB -0.536 37.744 38.000 0.466 0.000 1.064 213 I HN 0.270 nan 8.210 nan 0.000 0.414 214 A N 0.614 123.591 122.820 0.262 0.000 2.019 214 A HA -0.084 4.242 4.320 0.009 0.000 0.219 214 A C 2.324 179.951 177.584 0.072 0.000 1.164 214 A CA 1.747 53.736 52.037 -0.081 0.000 0.644 214 A CB -0.581 18.355 19.000 -0.106 0.000 0.805 214 A HN 0.436 nan 8.150 nan 0.000 0.449 215 A N -1.854 121.096 122.820 0.216 0.000 2.251 215 A HA 0.431 4.757 4.320 0.009 0.000 0.209 215 A C 1.677 179.325 177.584 0.107 0.000 1.187 215 A CA 1.074 53.217 52.037 0.178 0.000 0.823 215 A CB -0.841 18.226 19.000 0.111 0.000 0.846 215 A HN 1.859 nan 8.150 nan 0.000 0.486 216 G N -0.618 108.252 108.800 0.118 0.000 2.160 216 G HA2 -0.237 3.728 3.960 0.009 0.000 0.244 216 G HA3 -0.237 3.728 3.960 0.009 0.000 0.244 216 G C 0.669 175.637 174.900 0.114 0.000 1.022 216 G CA 0.387 45.554 45.100 0.111 0.000 0.741 216 G HN 0.353 nan 8.290 nan 0.000 0.508 217 R N -0.212 120.372 120.500 0.139 0.000 2.432 217 R HA 0.210 4.555 4.340 0.009 0.000 0.260 217 R C 0.345 176.759 176.300 0.190 0.000 0.935 217 R CA 0.110 56.282 56.100 0.119 0.000 1.080 217 R CB 0.225 30.571 30.300 0.077 0.000 1.155 217 R HN 0.684 nan 8.270 nan 0.000 0.531 218 H N -0.656 118.495 119.070 0.136 0.000 3.038 218 H HA 0.382 4.943 4.556 0.009 0.000 0.362 218 H C -1.166 174.299 175.328 0.228 0.000 1.167 218 H CA -0.755 55.396 56.048 0.171 0.000 1.197 218 H CB 2.138 32.025 29.762 0.208 0.000 1.840 218 H HN 0.053 nan 8.280 nan 0.000 0.540 219 A N 3.411 126.286 122.820 0.092 0.000 2.587 219 A HA -0.070 4.255 4.320 0.009 0.000 0.235 219 A C 0.514 178.486 177.584 0.647 0.000 1.044 219 A CA 0.346 52.577 52.037 0.323 0.000 0.754 219 A CB -0.354 18.769 19.000 0.205 0.000 0.968 219 A HN 0.628 nan 8.150 nan 0.000 0.509 220 N N 2.871 121.846 118.700 0.458 0.000 2.408 220 N HA 0.285 5.031 4.740 0.009 0.000 0.257 220 N C -1.677 173.989 175.510 0.259 0.000 1.064 220 N CA -2.305 50.956 53.050 0.353 0.000 0.952 220 N CB 1.229 39.866 38.487 0.250 0.000 1.093 220 N HN 0.287 nan 8.380 nan 0.000 0.490 221 P HA -0.053 nan 4.420 nan 0.000 0.233 221 P C 1.214 178.420 177.300 -0.157 0.000 1.167 221 P CA 0.365 63.193 63.100 -0.454 0.000 0.770 221 P CB 0.505 31.519 31.700 -1.144 0.000 0.837 222 V N 1.405 121.272 119.914 -0.079 0.000 2.490 222 V HA -0.204 3.921 4.120 0.009 0.000 0.250 222 V C 2.265 178.307 176.094 -0.088 0.000 1.061 222 V CA 1.787 64.051 62.300 -0.061 0.000 1.064 222 V CB -1.189 30.638 31.823 0.007 0.000 0.670 222 V HN 0.240 nan 8.190 nan 0.000 0.461 223 E N -1.082 119.035 120.200 -0.139 0.000 2.418 223 E HA -0.109 4.246 4.350 0.009 0.000 0.197 223 E C 1.406 177.691 176.600 -0.526 0.000 1.026 223 E CA 0.824 57.017 56.400 -0.345 0.000 0.862 223 E CB -0.030 29.388 29.700 -0.471 0.000 0.799 223 E HN 0.757 nan 8.360 nan 0.000 0.518 224 H N -1.178 117.884 119.070 -0.014 0.000 3.583 224 H HA 0.347 4.909 4.556 0.009 0.000 0.251 224 H C 0.461 175.746 175.328 -0.073 0.000 1.060 224 H CA 0.225 56.270 56.048 -0.004 0.000 1.159 224 H CB 0.678 30.509 29.762 0.115 0.000 1.496 224 H HN 0.021 nan 8.280 nan 0.000 0.540 225 A N 0.702 123.525 122.820 0.005 0.000 2.295 225 A HA 0.340 4.665 4.320 0.009 0.000 0.318 225 A C 0.186 177.705 177.584 -0.108 0.000 1.134 225 A CA -0.399 51.614 52.037 -0.041 0.000 0.827 225 A CB 0.682 19.642 19.000 -0.066 0.000 1.136 225 A HN 0.273 nan 8.150 nan 0.000 0.493 226 H N -0.181 118.889 119.070 -0.000 0.000 2.462 226 H HA 0.257 4.819 4.556 0.009 0.000 0.292 226 H C 0.263 175.577 175.328 -0.023 0.000 1.049 226 H CA 1.788 57.833 56.048 -0.006 0.000 1.334 226 H CB 0.273 30.032 29.762 -0.005 0.000 1.404 226 H HN 0.330 nan 8.280 nan 0.000 0.544 227 V N 0.138 120.092 119.914 0.067 0.000 3.000 227 V HA 0.426 4.551 4.120 0.009 0.000 0.300 227 V C -1.649 174.408 176.094 -0.063 0.000 1.251 227 V CA -0.838 61.462 62.300 0.001 0.000 0.972 227 V CB 2.303 34.127 31.823 0.001 0.000 1.065 227 V HN -0.131 nan 8.190 nan 0.000 0.431 228 V N 4.842 124.699 119.914 -0.096 0.000 2.588 228 V HA 0.775 4.901 4.120 0.009 0.000 0.304 228 V C 0.054 176.024 176.094 -0.205 0.000 1.042 228 V CA -0.008 62.190 62.300 -0.170 0.000 0.877 228 V CB 2.254 33.953 31.823 -0.208 0.000 0.996 228 V HN 1.094 nan 8.190 nan 0.000 0.425 229 T N 0.767 115.167 114.554 -0.257 0.000 2.932 229 T HA 0.880 5.236 4.350 0.009 0.000 0.289 229 T C -0.410 173.995 174.700 -0.492 0.000 1.039 229 T CA -0.719 61.179 62.100 -0.336 0.000 1.024 229 T CB 2.039 70.770 68.868 -0.229 0.000 1.090 229 T HN 0.796 nan 8.240 nan 0.000 0.496 230 S N -0.067 115.203 115.700 -0.718 0.000 2.611 230 S HA 0.690 5.166 4.470 0.009 0.000 0.268 230 S C -0.642 173.608 174.600 -0.584 0.000 1.156 230 S CA -0.441 57.313 58.200 -0.744 0.000 0.817 230 S CB 1.239 63.795 63.200 -1.072 0.000 1.122 230 S HN 1.333 nan 8.310 nan 0.000 0.466 231 T N -0.255 114.133 114.554 -0.277 0.000 2.927 231 T HA 0.542 4.897 4.350 0.009 0.000 0.281 231 T C 1.101 175.922 174.700 0.201 0.000 0.998 231 T CA 0.201 62.300 62.100 -0.002 0.000 1.019 231 T CB 1.000 69.903 68.868 0.058 0.000 1.061 231 T HN 0.820 nan 8.240 nan 0.000 0.518 232 T N -2.746 112.006 114.554 0.331 0.000 3.023 232 T HA 0.132 4.487 4.350 0.009 0.000 0.253 232 T C 1.040 175.884 174.700 0.241 0.000 1.038 232 T CA 0.000 62.292 62.100 0.320 0.000 0.962 232 T CB -0.407 68.559 68.868 0.164 0.000 1.018 232 T HN 0.894 nan 8.240 nan 0.000 0.521 233 H N 1.424 120.534 119.070 0.067 0.000 3.109 233 H HA 0.561 5.123 4.556 0.010 0.000 0.190 233 H C 0.868 176.246 175.328 0.083 0.000 1.535 233 H CA -0.320 55.761 56.048 0.056 0.000 1.670 233 H CB -0.186 29.599 29.762 0.038 0.000 1.373 233 H HN 0.101 nan 8.280 nan 0.000 0.920 234 K N -1.686 118.615 120.400 -0.165 0.000 1.791 234 K HA -0.261 4.064 4.320 0.009 0.000 0.140 234 K C 1.484 178.100 176.600 0.027 0.000 1.312 234 K CA 2.128 58.325 56.287 -0.149 0.000 0.382 234 K CB -1.988 30.337 32.500 -0.291 0.000 0.635 234 K HN 0.829 nan 8.250 nan 0.000 0.838 235 T N 0.087 114.650 114.554 0.015 0.000 3.118 235 T HA 0.112 4.468 4.350 0.009 0.000 0.260 235 T C 1.724 176.618 174.700 0.324 0.000 1.139 235 T CA 1.057 63.216 62.100 0.098 0.000 1.085 235 T CB -0.042 68.768 68.868 -0.097 0.000 0.934 235 T HN 0.347 nan 8.240 nan 0.000 0.518 236 L N -0.267 121.116 121.223 0.265 0.000 2.529 236 L HA 0.402 4.748 4.340 0.009 0.000 0.223 236 L C 1.594 178.575 176.870 0.186 0.000 1.113 236 L CA -0.136 54.872 54.840 0.280 0.000 0.861 236 L CB -0.171 42.053 42.059 0.275 0.000 1.012 236 L HN 0.250 nan 8.230 nan 0.000 0.461 237 R N 0.131 120.737 120.500 0.176 0.000 3.651 237 R HA -0.157 4.188 4.340 0.009 0.000 0.292 237 R C 0.364 176.698 176.300 0.057 0.000 1.161 237 R CA 0.417 56.589 56.100 0.120 0.000 0.787 237 R CB -1.504 28.863 30.300 0.111 0.000 1.249 237 R HN 0.466 nan 8.270 nan 0.000 0.476 238 G N -0.078 108.754 108.800 0.054 0.000 2.795 238 G HA2 0.679 4.644 3.960 0.009 0.000 0.267 238 G HA3 0.679 4.644 3.960 0.009 0.000 0.267 238 G C -2.558 172.359 174.900 0.028 0.000 1.362 238 G CA -0.943 44.148 45.100 -0.014 0.000 1.048 238 G HN 0.102 nan 8.290 nan 0.000 0.547 239 P HA 0.250 nan 4.420 nan 0.000 0.273 239 P C -0.355 176.918 177.300 -0.045 0.000 1.250 239 P CA -0.629 62.450 63.100 -0.035 0.000 0.793 239 P CB 0.647 32.304 31.700 -0.070 0.000 1.011 240 R N 0.001 120.410 120.500 -0.151 0.000 2.570 240 R HA 0.489 4.834 4.340 0.009 0.000 0.277 240 R C 0.518 176.745 176.300 -0.120 0.000 1.039 240 R CA 1.465 57.372 56.100 -0.322 0.000 1.065 240 R CB -0.607 29.485 30.300 -0.346 0.000 0.964 240 R HN 0.886 nan 8.270 nan 0.000 0.428 241 G N 0.495 109.265 108.800 -0.051 0.000 2.320 241 G HA2 0.419 4.384 3.960 0.009 0.000 0.297 241 G HA3 0.419 4.384 3.960 0.009 0.000 0.297 241 G C -1.267 173.688 174.900 0.091 0.000 1.344 241 G CA -0.460 44.657 45.100 0.029 0.000 0.851 241 G HN 0.828 nan 8.290 nan 0.000 0.567 242 G N -1.507 107.346 108.800 0.088 0.000 2.658 242 G HA2 1.070 5.036 3.960 0.009 0.000 0.292 242 G HA3 1.070 5.036 3.960 0.009 0.000 0.292 242 G C -1.030 173.996 174.900 0.209 0.000 1.320 242 G CA -0.207 44.932 45.100 0.066 0.000 0.933 242 G HN 1.733 nan 8.290 nan 0.000 0.476 243 F N -1.958 118.010 119.950 0.030 0.000 2.711 243 F HA 0.815 5.347 4.527 0.008 0.000 0.313 243 F C -1.320 174.458 175.800 -0.037 0.000 1.141 243 F CA -1.488 56.523 58.000 0.018 0.000 0.941 243 F CB 1.619 40.669 39.000 0.082 0.000 1.349 243 F HN 0.458 nan 8.300 nan 0.000 0.464 244 V N 2.492 122.509 119.914 0.171 0.000 2.709 244 V HA 0.620 4.745 4.120 0.009 0.000 0.308 244 V C -0.700 175.460 176.094 0.110 0.000 1.062 244 V CA -0.736 61.589 62.300 0.041 0.000 0.901 244 V CB 1.798 33.624 31.823 0.005 0.000 1.003 244 V HN 0.782 nan 8.190 nan 0.000 0.425 245 L N 3.125 124.376 121.223 0.047 0.000 2.362 245 L HA 0.912 5.258 4.340 0.009 0.000 0.271 245 L C -0.279 176.607 176.870 0.026 0.000 1.002 245 L CA -0.298 54.571 54.840 0.049 0.000 0.818 245 L CB 2.354 44.427 42.059 0.023 0.000 1.298 245 L HN 0.741 nan 8.230 nan 0.000 0.420 246 T N -0.579 114.016 114.554 0.068 0.000 2.840 246 T HA 0.296 4.651 4.350 0.009 0.000 0.317 246 T C -0.336 174.456 174.700 0.153 0.000 1.401 246 T CA -0.465 61.680 62.100 0.075 0.000 1.028 246 T CB 1.535 70.435 68.868 0.053 0.000 1.317 246 T HN 0.575 nan 8.240 nan 0.000 0.495 247 N N 1.528 120.299 118.700 0.118 0.000 2.299 247 N HA 0.145 4.891 4.740 0.009 0.000 0.187 247 N C -0.504 175.130 175.510 0.208 0.000 1.099 247 N CA 0.065 53.202 53.050 0.145 0.000 0.867 247 N CB 0.389 38.899 38.487 0.039 0.000 0.974 247 N HN 0.580 nan 8.380 nan 0.000 0.477 248 D N 0.745 121.224 120.400 0.132 0.000 2.317 248 D HA 0.040 4.686 4.640 0.009 0.000 0.234 248 D C 0.814 177.034 176.300 -0.133 0.000 1.112 248 D CA -0.131 53.893 54.000 0.040 0.000 0.840 248 D CB 1.548 42.371 40.800 0.038 0.000 1.078 248 D HN 0.089 nan 8.370 nan 0.000 0.486 249 E N 2.687 122.781 120.200 -0.176 0.000 2.110 249 E HA -0.171 4.184 4.350 0.009 0.000 0.193 249 E C 0.866 177.304 176.600 -0.271 0.000 0.988 249 E CA 0.977 57.110 56.400 -0.445 0.000 0.804 249 E CB 0.405 30.014 29.700 -0.151 0.000 0.745 249 E HN 0.414 nan 8.360 nan 0.000 0.458 250 E N 0.255 120.378 120.200 -0.129 0.000 2.216 250 E HA -0.087 4.269 4.350 0.009 0.000 0.192 250 E C 2.094 178.647 176.600 -0.077 0.000 0.988 250 E CA 0.487 56.838 56.400 -0.081 0.000 0.834 250 E CB 0.047 29.723 29.700 -0.039 0.000 0.772 250 E HN 0.466 nan 8.360 nan 0.000 0.479 251 I N 0.774 121.296 120.570 -0.079 0.000 2.406 251 I HA -0.174 4.001 4.170 0.009 0.000 0.249 251 I C 2.381 178.451 176.117 -0.078 0.000 1.122 251 I CA 0.727 61.995 61.300 -0.055 0.000 1.431 251 I CB -0.266 37.723 38.000 -0.018 0.000 1.087 251 I HN -0.019 nan 8.210 nan 0.000 0.424 252 A N 1.413 124.142 122.820 -0.152 0.000 1.883 252 A HA -0.253 4.073 4.320 0.009 0.000 0.217 252 A C 2.262 179.783 177.584 -0.105 0.000 1.186 252 A CA 1.835 53.776 52.037 -0.160 0.000 0.624 252 A CB -0.490 18.280 19.000 -0.383 0.000 0.822 252 A HN 0.340 nan 8.150 nan 0.000 0.444 253 K N -0.088 120.244 120.400 -0.113 0.000 2.097 253 K HA -0.138 4.188 4.320 0.009 0.000 0.206 253 K C 1.988 178.563 176.600 -0.042 0.000 1.049 253 K CA 1.651 57.898 56.287 -0.066 0.000 0.933 253 K CB -0.169 32.295 32.500 -0.060 0.000 0.717 253 K HN 0.443 nan 8.250 nan 0.000 0.442 254 K N 0.358 120.733 120.400 -0.041 0.000 2.155 254 K HA -0.028 4.297 4.320 0.009 0.000 0.203 254 K C 1.986 178.575 176.600 -0.019 0.000 1.052 254 K CA 0.717 56.989 56.287 -0.025 0.000 0.948 254 K CB 0.038 32.525 32.500 -0.022 0.000 0.728 254 K HN 0.048 nan 8.250 nan 0.000 0.448 255 I N 1.990 122.545 120.570 -0.025 0.000 2.202 255 I HA -0.219 3.956 4.170 0.009 0.000 0.242 255 I C 1.707 177.817 176.117 -0.012 0.000 1.091 255 I CA 1.295 62.585 61.300 -0.016 0.000 1.368 255 I CB -1.066 36.925 38.000 -0.015 0.000 1.058 255 I HN 0.176 nan 8.210 nan 0.000 0.410 256 N N 0.792 119.482 118.700 -0.016 0.000 2.166 256 N HA -0.118 4.627 4.740 0.009 0.000 0.186 256 N C 1.988 177.491 175.510 -0.012 0.000 1.019 256 N CA 1.312 54.355 53.050 -0.012 0.000 0.856 256 N CB -0.206 38.272 38.487 -0.014 0.000 0.993 256 N HN 0.234 nan 8.380 nan 0.000 0.426 257 S N 0.362 116.054 115.700 -0.012 0.000 2.387 257 S HA 0.051 4.527 4.470 0.009 0.000 0.226 257 S C 1.953 176.550 174.600 -0.004 0.000 1.026 257 S CA 0.882 59.076 58.200 -0.009 0.000 0.972 257 S CB -0.052 63.143 63.200 -0.009 0.000 0.814 257 S HN 0.485 nan 8.310 nan 0.000 0.477 258 A N 0.951 123.770 122.820 -0.002 0.000 2.072 258 A HA 0.295 4.620 4.320 0.009 0.000 0.216 258 A C 1.147 178.735 177.584 0.006 0.000 1.156 258 A CA 0.268 52.309 52.037 0.006 0.000 0.701 258 A CB -0.146 18.860 19.000 0.010 0.000 0.816 258 A HN 0.276 nan 8.150 nan 0.000 0.458 267 P HA 0.600 nan 4.420 nan 0.000 0.286 267 P C -0.783 176.660 177.300 0.238 0.000 1.261 267 P CA -0.576 62.634 63.100 0.182 0.000 0.821 267 P CB 1.503 33.244 31.700 0.068 0.000 1.013 268 L N 2.973 124.312 121.223 0.193 0.000 2.314 268 L HA 0.193 4.538 4.340 0.009 0.000 0.275 268 L C 1.527 178.414 176.870 0.028 0.000 1.068 268 L CA -0.608 54.295 54.840 0.105 0.000 0.894 268 L CB 0.599 42.611 42.059 -0.077 0.000 1.275 268 L HN 0.238 nan 8.230 nan 0.000 0.432 269 M N 1.435 121.158 119.600 0.206 0.000 2.229 269 M HA -0.138 4.348 4.480 0.009 0.000 0.264 269 M C 2.355 178.728 176.300 0.123 0.000 1.063 269 M CA 1.494 56.893 55.300 0.165 0.000 1.114 269 M CB -1.080 31.627 32.600 0.179 0.000 1.387 269 M HN 0.633 nan 8.290 nan 0.000 0.420 270 H N -0.880 118.212 119.070 0.036 0.000 2.423 270 H HA 0.046 4.607 4.556 0.008 0.000 0.297 270 H C 2.089 177.423 175.328 0.010 0.000 1.075 270 H CA 1.315 57.373 56.048 0.015 0.000 1.342 270 H CB -1.386 28.381 29.762 0.008 0.000 1.395 270 H HN 0.240 nan 8.280 nan 0.000 0.530 271 V N 1.602 121.243 119.914 -0.455 0.000 2.379 271 V HA -0.161 3.964 4.120 0.009 0.000 0.245 271 V C 2.928 178.941 176.094 -0.136 0.000 1.044 271 V CA 1.391 63.518 62.300 -0.288 0.000 1.036 271 V CB -0.494 31.145 31.823 -0.306 0.000 0.664 271 V HN 0.252 nan 8.190 nan 0.000 0.453 272 I N 0.601 121.118 120.570 -0.088 0.000 2.394 272 I HA -0.208 3.967 4.170 0.009 0.000 0.251 272 I C 2.637 178.734 176.117 -0.033 0.000 1.136 272 I CA 1.311 62.590 61.300 -0.036 0.000 1.425 272 I CB -0.518 37.489 38.000 0.011 0.000 1.079 272 I HN 0.287 nan 8.210 nan 0.000 0.425 273 A N 0.938 123.749 122.820 -0.016 0.000 1.933 273 A HA -0.123 4.202 4.320 0.009 0.000 0.218 273 A C 2.440 179.995 177.584 -0.047 0.000 1.175 273 A CA 1.851 53.883 52.037 -0.008 0.000 0.628 273 A CB -1.334 17.680 19.000 0.023 0.000 0.814 273 A HN 0.452 nan 8.150 nan 0.000 0.444 274 G N -0.303 108.457 108.800 -0.067 0.000 2.422 274 G HA2 -0.210 3.755 3.960 0.009 0.000 0.218 274 G HA3 -0.210 3.755 3.960 0.009 0.000 0.218 274 G C 1.665 176.454 174.900 -0.184 0.000 1.146 274 G CA 1.050 46.093 45.100 -0.095 0.000 0.769 274 G HN 0.586 nan 8.290 nan 0.000 0.547 275 K N 0.589 120.846 120.400 -0.238 0.000 2.057 275 K HA 0.081 4.406 4.320 0.009 0.000 0.206 275 K C 2.948 179.196 176.600 -0.587 0.000 1.050 275 K CA 0.931 56.910 56.287 -0.514 0.000 0.935 275 K CB -0.207 32.060 32.500 -0.389 0.000 0.715 275 K HN 0.256 nan 8.250 nan 0.000 0.439 276 A N 1.185 123.887 122.820 -0.197 0.000 1.902 276 A HA -0.131 4.195 4.320 0.009 0.000 0.217 276 A C 2.403 179.951 177.584 -0.060 0.000 1.181 276 A CA 1.450 53.472 52.037 -0.025 0.000 0.623 276 A CB -0.721 18.290 19.000 0.018 0.000 0.818 276 A HN 0.066 nan 8.150 nan 0.000 0.443 277 V N -0.202 119.652 119.914 -0.099 0.000 2.295 277 V HA -0.257 3.869 4.120 0.009 0.000 0.246 277 V C 3.047 179.074 176.094 -0.111 0.000 1.049 277 V CA 2.047 64.300 62.300 -0.078 0.000 1.024 277 V CB -1.197 30.589 31.823 -0.062 0.000 0.648 277 V HN 0.623 nan 8.190 nan 0.000 0.447 278 A N -0.547 122.151 122.820 -0.204 0.000 1.930 278 A HA -0.130 4.195 4.320 0.009 0.000 0.217 278 A C 1.998 179.462 177.584 -0.201 0.000 1.175 278 A CA 1.550 53.452 52.037 -0.224 0.000 0.627 278 A CB -0.625 18.205 19.000 -0.284 0.000 0.815 278 A HN 0.449 nan 8.150 nan 0.000 0.443 279 F N 0.527 120.387 119.950 -0.150 0.000 2.171 279 F HA -0.004 4.528 4.527 0.009 0.000 0.300 279 F C 2.632 178.311 175.800 -0.201 0.000 1.090 279 F CA 0.532 58.412 58.000 -0.200 0.000 1.293 279 F CB -1.293 37.597 39.000 -0.182 0.000 1.013 279 F HN 0.258 nan 8.300 nan 0.000 0.486 280 G N -0.399 108.423 108.800 0.038 0.000 2.418 280 G HA2 -0.227 3.738 3.960 0.009 0.000 0.217 280 G HA3 -0.227 3.738 3.960 0.009 0.000 0.217 280 G C 1.594 176.460 174.900 -0.057 0.000 1.158 280 G CA 0.753 45.844 45.100 -0.015 0.000 0.771 280 G HN 0.362 nan 8.290 nan 0.000 0.545 281 E N 0.406 120.556 120.200 -0.083 0.000 2.153 281 E HA -0.004 4.351 4.350 0.009 0.000 0.194 281 E C 2.780 179.283 176.600 -0.163 0.000 0.988 281 E CA 0.725 57.075 56.400 -0.082 0.000 0.811 281 E CB -0.124 29.536 29.700 -0.067 0.000 0.746 281 E HN 0.434 nan 8.360 nan 0.000 0.466 282 A N 0.582 123.164 122.820 -0.396 0.000 2.119 282 A HA -0.016 4.309 4.320 0.009 0.000 0.216 282 A C 1.970 179.356 177.584 -0.331 0.000 1.152 282 A CA 0.474 51.974 52.037 -0.895 0.000 0.708 282 A CB -0.197 18.172 19.000 -1.051 0.000 0.805 282 A HN 0.134 nan 8.150 nan 0.000 0.460 283 L N 0.429 121.548 121.223 -0.174 0.000 2.478 283 L HA 0.006 4.351 4.340 0.009 0.000 0.223 283 L C 1.466 178.327 176.870 -0.015 0.000 1.140 283 L CA 0.740 55.525 54.840 -0.091 0.000 0.842 283 L CB -0.364 41.646 42.059 -0.082 0.000 0.953 283 L HN 0.539 nan 8.230 nan 0.000 0.452 284 T N -5.071 109.497 114.554 0.023 0.000 2.899 284 T HA 0.093 4.448 4.350 0.009 0.000 0.284 284 T C 0.783 175.552 174.700 0.114 0.000 1.004 284 T CA -0.758 61.379 62.100 0.061 0.000 1.043 284 T CB 1.451 70.355 68.868 0.060 0.000 1.013 284 T HN -0.080 nan 8.240 nan 0.000 0.518 285 D N 0.729 121.179 120.400 0.083 0.000 2.178 285 D HA -0.082 4.563 4.640 0.009 0.000 0.201 285 D C 1.512 177.876 176.300 0.107 0.000 0.980 285 D CA 1.022 55.072 54.000 0.084 0.000 0.842 285 D CB -0.201 40.631 40.800 0.054 0.000 0.948 285 D HN 0.613 nan 8.370 nan 0.000 0.472 286 D N -0.590 119.878 120.400 0.113 0.000 2.178 286 D HA -0.141 4.505 4.640 0.009 0.000 0.201 286 D C 1.672 178.077 176.300 0.175 0.000 0.980 286 D CA 0.341 54.411 54.000 0.116 0.000 0.842 286 D CB -0.286 40.569 40.800 0.092 0.000 0.948 286 D HN 0.211 nan 8.370 nan 0.000 0.472 287 F N 1.275 121.269 119.950 0.073 0.000 2.259 287 F HA -0.073 4.460 4.527 0.009 0.000 0.298 287 F C 1.910 177.801 175.800 0.152 0.000 1.088 287 F CA 0.926 59.004 58.000 0.130 0.000 1.358 287 F CB 0.220 39.272 39.000 0.086 0.000 1.040 287 F HN -0.259 nan 8.300 nan 0.000 0.505 288 K N -0.130 120.361 120.400 0.152 0.000 2.097 288 K HA -0.078 4.248 4.320 0.009 0.000 0.205 288 K C 2.066 178.650 176.600 -0.027 0.000 1.050 288 K CA 1.862 58.175 56.287 0.043 0.000 0.938 288 K CB -1.056 31.489 32.500 0.076 0.000 0.718 288 K HN 0.172 nan 8.250 nan 0.000 0.442 289 T N 0.100 114.665 114.554 0.019 0.000 2.821 289 T HA -0.133 4.223 4.350 0.009 0.000 0.267 289 T C 1.424 176.121 174.700 -0.005 0.000 1.046 289 T CA 1.144 63.252 62.100 0.014 0.000 1.139 289 T CB -0.427 68.469 68.868 0.047 0.000 0.871 289 T HN 0.221 nan 8.240 nan 0.000 0.454 290 Y N 2.224 122.438 120.300 -0.142 0.000 2.070 290 Y HA -0.165 4.391 4.550 0.009 0.000 0.280 290 Y C 2.025 177.780 175.900 -0.241 0.000 1.148 290 Y CA 0.973 58.958 58.100 -0.191 0.000 1.125 290 Y CB -0.628 37.668 38.460 -0.273 0.000 0.975 290 Y HN 0.065 nan 8.280 nan 0.000 0.492 291 I N 0.759 120.974 120.570 -0.590 0.000 2.286 291 I HA -0.277 3.899 4.170 0.009 0.000 0.248 291 I C 2.204 178.117 176.117 -0.339 0.000 1.115 291 I CA 2.037 62.980 61.300 -0.596 0.000 1.392 291 I CB -1.511 36.224 38.000 -0.441 0.000 1.065 291 I HN 0.340 nan 8.210 nan 0.000 0.418 292 D N 0.832 121.106 120.400 -0.211 0.000 2.123 292 D HA -0.207 4.438 4.640 0.009 0.000 0.196 292 D C 2.351 178.572 176.300 -0.131 0.000 0.992 292 D CA 1.476 55.402 54.000 -0.124 0.000 0.833 292 D CB 0.093 40.854 40.800 -0.066 0.000 0.954 292 D HN 0.218 nan 8.370 nan 0.000 0.455 293 R N -0.538 119.874 120.500 -0.148 0.000 2.115 293 R HA 0.010 4.355 4.340 0.009 0.000 0.226 293 R C 2.429 178.623 176.300 -0.177 0.000 1.100 293 R CA 0.630 56.666 56.100 -0.107 0.000 0.980 293 R CB -0.165 30.119 30.300 -0.027 0.000 0.875 293 R HN 0.116 nan 8.270 nan 0.000 0.445 294 V N 1.143 120.863 119.914 -0.323 0.000 2.287 294 V HA -0.241 3.884 4.120 0.009 0.000 0.248 294 V C 2.072 178.020 176.094 -0.243 0.000 1.053 294 V CA 1.536 63.627 62.300 -0.348 0.000 1.027 294 V CB -0.353 31.158 31.823 -0.520 0.000 0.646 294 V HN 0.192 nan 8.190 nan 0.000 0.447 295 L N 0.210 121.317 121.223 -0.193 0.000 2.056 295 L HA -0.033 4.313 4.340 0.009 0.000 0.207 295 L C 2.587 179.384 176.870 -0.122 0.000 1.078 295 L CA 2.288 57.054 54.840 -0.123 0.000 0.749 295 L CB -1.605 40.404 42.059 -0.084 0.000 0.901 295 L HN 0.314 nan 8.230 nan 0.000 0.433 296 A N -0.721 122.030 122.820 -0.114 0.000 1.969 296 A HA -0.165 4.160 4.320 0.009 0.000 0.218 296 A C 2.076 179.592 177.584 -0.113 0.000 1.169 296 A CA 1.461 53.446 52.037 -0.087 0.000 0.635 296 A CB -0.480 18.487 19.000 -0.056 0.000 0.810 296 A HN 0.457 nan 8.150 nan 0.000 0.445 297 N N 0.324 118.916 118.700 -0.180 0.000 2.270 297 N HA -0.008 4.737 4.740 0.009 0.000 0.181 297 N C 1.764 177.034 175.510 -0.400 0.000 1.016 297 N CA 1.294 54.166 53.050 -0.297 0.000 0.870 297 N CB -0.404 37.782 38.487 -0.502 0.000 0.979 297 N HN 0.457 nan 8.380 nan 0.000 0.431 298 A N 0.823 123.451 122.820 -0.320 0.000 1.968 298 A HA -0.074 4.252 4.320 0.009 0.000 0.217 298 A C 2.076 179.568 177.584 -0.155 0.000 1.169 298 A CA 0.891 52.776 52.037 -0.252 0.000 0.638 298 A CB -0.161 18.729 19.000 -0.185 0.000 0.812 298 A HN 0.121 nan 8.150 nan 0.000 0.446 299 Q N -0.309 119.418 119.800 -0.121 0.000 2.079 299 Q HA -0.065 4.280 4.340 0.009 0.000 0.200 299 Q C 2.411 178.374 176.000 -0.061 0.000 0.974 299 Q CA 1.560 57.317 55.803 -0.077 0.000 0.840 299 Q CB -0.719 27.983 28.738 -0.061 0.000 0.898 299 Q HN 0.639 nan 8.270 nan 0.000 0.430 300 A N 0.838 123.619 122.820 -0.064 0.000 1.898 300 A HA -0.147 4.179 4.320 0.009 0.000 0.216 300 A C 2.108 179.684 177.584 -0.014 0.000 1.181 300 A CA 1.318 53.339 52.037 -0.027 0.000 0.620 300 A CB -0.548 18.451 19.000 -0.002 0.000 0.819 300 A HN 0.322 nan 8.150 nan 0.000 0.442 301 L N -0.101 121.103 121.223 -0.031 0.000 2.072 301 L HA 0.114 4.460 4.340 0.009 0.000 0.205 301 L C 2.340 179.204 176.870 -0.010 0.000 1.079 301 L CA 2.213 57.057 54.840 0.006 0.000 0.752 301 L CB -1.111 40.948 42.059 -0.001 0.000 0.906 301 L HN 0.268 nan 8.230 nan 0.000 0.436 302 G N -0.956 107.823 108.800 -0.035 0.000 2.421 302 G HA2 -0.266 3.699 3.960 0.009 0.000 0.216 302 G HA3 -0.266 3.699 3.960 0.009 0.000 0.216 302 G C 1.248 176.141 174.900 -0.013 0.000 1.171 302 G CA 0.854 45.939 45.100 -0.026 0.000 0.775 302 G HN 0.411 nan 8.290 nan 0.000 0.543 303 D N 0.089 120.479 120.400 -0.017 0.000 2.144 303 D HA -0.077 4.568 4.640 0.009 0.000 0.199 303 D C 2.715 179.013 176.300 -0.003 0.000 0.984 303 D CA 0.522 54.516 54.000 -0.010 0.000 0.834 303 D CB -0.361 40.431 40.800 -0.013 0.000 0.955 303 D HN 0.192 nan 8.370 nan 0.000 0.465 304 V N 0.767 120.679 119.914 -0.004 0.000 2.358 304 V HA -0.177 3.948 4.120 0.009 0.000 0.246 304 V C 2.533 178.628 176.094 0.002 0.000 1.047 304 V CA 1.036 63.333 62.300 -0.004 0.000 1.035 304 V CB -0.307 31.510 31.823 -0.010 0.000 0.658 304 V HN 0.202 nan 8.190 nan 0.000 0.452 305 L N -0.719 120.510 121.223 0.010 0.000 2.056 305 L HA -0.168 4.177 4.340 0.009 0.000 0.207 305 L C 2.562 179.466 176.870 0.056 0.000 1.078 305 L CA 1.615 56.477 54.840 0.038 0.000 0.749 305 L CB -0.600 41.494 42.059 0.059 0.000 0.901 305 L HN 0.246 nan 8.230 nan 0.000 0.433 306 K N 0.191 120.612 120.400 0.035 0.000 2.057 306 K HA -0.145 4.180 4.320 0.009 0.000 0.207 306 K C 2.177 178.793 176.600 0.027 0.000 1.049 306 K CA 1.400 57.705 56.287 0.030 0.000 0.931 306 K CB -0.236 32.272 32.500 0.014 0.000 0.714 306 K HN 0.273 nan 8.250 nan 0.000 0.440 307 A N 0.665 123.496 122.820 0.019 0.000 2.070 307 A HA -0.068 4.258 4.320 0.009 0.000 0.220 307 A C 2.087 179.685 177.584 0.023 0.000 1.159 307 A CA 1.713 53.759 52.037 0.015 0.000 0.656 307 A CB -0.575 18.429 19.000 0.007 0.000 0.800 307 A HN 0.433 nan 8.150 nan 0.000 0.453 308 G N -2.123 106.698 108.800 0.034 0.000 2.985 308 G HA2 0.378 4.344 3.960 0.009 0.000 0.209 308 G HA3 0.378 4.344 3.960 0.009 0.000 0.209 308 G C 1.027 175.972 174.900 0.075 0.000 1.165 308 G CA 0.468 45.597 45.100 0.048 0.000 0.776 308 G HN 1.599 nan 8.290 nan 0.000 0.541 309 G N -1.139 107.700 108.800 0.064 0.000 2.134 309 G HA2 -0.054 3.912 3.960 0.009 0.000 0.209 309 G HA3 -0.054 3.912 3.960 0.009 0.000 0.209 309 G C 0.268 175.206 174.900 0.063 0.000 0.993 309 G CA 0.325 45.459 45.100 0.057 0.000 0.669 309 G HN 1.386 nan 8.290 nan 0.000 0.519 310 V N -3.065 116.902 119.914 0.088 0.000 3.093 310 V HA 0.932 5.057 4.120 0.009 0.000 0.320 310 V C -0.123 175.998 176.094 0.046 0.000 1.093 310 V CA -1.272 61.068 62.300 0.067 0.000 1.016 310 V CB 1.992 33.883 31.823 0.114 0.000 1.096 310 V HN 0.014 nan 8.190 nan 0.000 0.452 311 D N 0.901 121.316 120.400 0.026 0.000 2.268 311 D HA 0.692 5.337 4.640 0.009 0.000 0.249 311 D C -0.666 175.644 176.300 0.017 0.000 1.008 311 D CA -0.154 53.855 54.000 0.017 0.000 0.939 311 D CB 1.882 42.686 40.800 0.007 0.000 1.170 311 D HN 0.600 nan 8.370 nan 0.000 0.468 312 L N 0.839 122.067 121.223 0.008 0.000 2.341 312 L HA 0.375 4.720 4.340 0.009 0.000 0.278 312 L C -0.273 176.591 176.870 -0.009 0.000 1.005 312 L CA -1.239 53.599 54.840 -0.003 0.000 0.818 312 L CB 1.989 44.039 42.059 -0.014 0.000 1.259 312 L HN 0.005 nan 8.230 nan 0.000 0.418 313 V N 2.683 122.590 119.914 -0.011 0.000 2.540 313 V HA -0.002 4.123 4.120 0.009 0.000 0.297 313 V C 1.208 177.285 176.094 -0.028 0.000 1.024 313 V CA 1.382 63.679 62.300 -0.005 0.000 1.105 313 V CB 0.459 32.283 31.823 0.003 0.000 0.938 313 V HN 1.144 nan 8.190 nan 0.000 0.482 314 T N 1.298 115.847 114.554 -0.009 0.000 6.412 314 T HA -0.217 4.138 4.350 0.009 0.000 0.279 314 T C 1.424 176.107 174.700 -0.029 0.000 2.177 314 T CA 1.320 63.407 62.100 -0.021 0.000 3.599 314 T CB -1.850 66.971 68.868 -0.080 0.000 1.259 314 T HN 2.627 nan 8.240 nan 0.000 1.146 315 G N -0.224 108.561 108.800 -0.025 0.000 2.176 315 G HA2 0.362 4.328 3.960 0.009 0.000 0.253 315 G HA3 0.362 4.328 3.960 0.009 0.000 0.253 315 G C 1.291 176.173 174.900 -0.031 0.000 0.979 315 G CA 0.568 45.655 45.100 -0.020 0.000 0.641 315 G HN 2.535 nan 8.290 nan 0.000 0.530 316 G N -2.537 106.233 108.800 -0.049 0.000 2.441 316 G HA2 0.696 4.661 3.960 0.009 0.000 0.225 316 G HA3 0.696 4.661 3.960 0.009 0.000 0.225 316 G C -0.726 174.121 174.900 -0.088 0.000 1.200 316 G CA 0.923 45.988 45.100 -0.058 0.000 0.947 316 G HN 1.568 nan 8.290 nan 0.000 0.484 317 T N -0.970 113.531 114.554 -0.089 0.000 2.889 317 T HA 0.545 4.901 4.350 0.009 0.000 0.315 317 T C -1.126 173.524 174.700 -0.083 0.000 1.291 317 T CA -0.139 61.894 62.100 -0.111 0.000 1.028 317 T CB 1.911 70.705 68.868 -0.122 0.000 1.235 317 T HN 0.253 nan 8.240 nan 0.000 0.491 318 D N 1.776 122.129 120.400 -0.078 0.000 2.369 318 D HA 0.199 4.844 4.640 0.009 0.000 0.211 318 D C 0.637 176.947 176.300 0.016 0.000 1.077 318 D CA 0.305 54.290 54.000 -0.025 0.000 0.842 318 D CB 0.467 41.266 40.800 -0.002 0.000 0.947 318 D HN 0.663 nan 8.370 nan 0.000 0.509 319 N N -0.994 117.700 118.700 -0.008 0.000 3.600 319 N HA -0.012 4.733 4.740 0.009 0.000 0.351 319 N C 0.831 176.351 175.510 0.016 0.000 1.614 319 N CA -0.396 52.691 53.050 0.061 0.000 0.664 319 N CB -0.124 38.454 38.487 0.153 0.000 2.485 319 N HN -0.157 nan 8.380 nan 0.000 0.629 320 H N -0.875 118.155 119.070 -0.067 0.000 2.553 320 H HA 0.407 4.969 4.556 0.009 0.000 0.265 320 H C -0.185 175.091 175.328 -0.087 0.000 0.964 320 H CA -0.197 55.791 56.048 -0.101 0.000 1.156 320 H CB -0.129 29.580 29.762 -0.088 0.000 1.411 320 H HN 0.213 nan 8.280 nan 0.000 0.558 321 L N 1.686 122.592 121.223 -0.528 0.000 2.307 321 L HA 0.385 4.730 4.340 0.009 0.000 0.282 321 L C -0.426 176.309 176.870 -0.224 0.000 1.051 321 L CA -0.580 54.004 54.840 -0.427 0.000 0.804 321 L CB 1.934 43.705 42.059 -0.480 0.000 1.197 321 L HN 0.010 nan 8.230 nan 0.000 0.431 322 L N 4.560 125.694 121.223 -0.148 0.000 2.349 322 L HA 0.423 4.768 4.340 0.009 0.000 0.278 322 L C -1.114 175.718 176.870 -0.063 0.000 0.996 322 L CA -0.678 54.106 54.840 -0.093 0.000 0.825 322 L CB 1.926 43.950 42.059 -0.058 0.000 1.243 322 L HN 0.351 nan 8.230 nan 0.000 0.412 323 L N 4.874 126.061 121.223 -0.061 0.000 2.272 323 L HA 0.366 4.711 4.340 0.009 0.000 0.284 323 L C -0.021 176.842 176.870 -0.011 0.000 1.045 323 L CA -0.179 54.640 54.840 -0.036 0.000 0.842 323 L CB 1.319 43.351 42.059 -0.046 0.000 1.224 323 L HN 0.217 nan 8.230 nan 0.000 0.430 324 V N 2.203 122.125 119.914 0.013 0.000 2.461 324 V HA 0.212 4.337 4.120 0.009 0.000 0.275 324 V C 0.056 176.156 176.094 0.010 0.000 1.047 324 V CA -0.502 61.818 62.300 0.034 0.000 0.955 324 V CB 1.494 33.374 31.823 0.094 0.000 0.988 324 V HN 0.596 nan 8.190 nan 0.000 0.471 325 D N 4.318 124.720 120.400 0.002 0.000 2.373 325 D HA 0.311 4.956 4.640 0.009 0.000 0.227 325 D C 0.502 176.775 176.300 -0.045 0.000 1.091 325 D CA -0.223 53.768 54.000 -0.016 0.000 0.840 325 D CB 1.495 42.293 40.800 -0.003 0.000 1.060 325 D HN 0.413 nan 8.370 nan 0.000 0.502 326 L N 3.523 124.694 121.223 -0.086 0.000 2.567 326 L HA 0.194 4.539 4.340 0.009 0.000 0.225 326 L C 2.349 179.143 176.870 -0.127 0.000 1.119 326 L CA -0.113 54.624 54.840 -0.171 0.000 0.871 326 L CB 0.058 41.974 42.059 -0.238 0.000 1.036 326 L HN 0.278 nan 8.230 nan 0.000 0.459 327 R N 0.706 121.163 120.500 -0.072 0.000 2.117 327 R HA -0.179 4.166 4.340 0.009 0.000 0.243 327 R C -0.456 175.817 176.300 -0.045 0.000 1.143 327 R CA 1.541 57.611 56.100 -0.050 0.000 0.968 327 R CB -1.359 28.925 30.300 -0.026 0.000 0.863 327 R HN 0.314 nan 8.270 nan 0.000 0.444 328 P HA -0.105 nan 4.420 nan 0.000 0.225 328 P C 0.360 177.642 177.300 -0.030 0.000 1.148 328 P CA 1.332 64.417 63.100 -0.025 0.000 0.779 328 P CB 0.145 31.837 31.700 -0.012 0.000 0.780 329 K N -2.136 118.229 120.400 -0.059 0.000 2.374 329 K HA 0.276 4.601 4.320 0.009 0.000 0.202 329 K C 0.930 177.489 176.600 -0.068 0.000 1.040 329 K CA 0.390 56.639 56.287 -0.062 0.000 1.085 329 K CB 0.103 32.544 32.500 -0.098 0.000 0.873 329 K HN 0.007 nan 8.250 nan 0.000 0.539 330 G N 2.003 110.763 108.800 -0.065 0.000 2.225 330 G HA2 -0.273 3.692 3.960 0.009 0.000 0.267 330 G HA3 -0.273 3.692 3.960 0.009 0.000 0.267 330 G C 0.001 174.860 174.900 -0.069 0.000 1.024 330 G CA 0.289 45.357 45.100 -0.053 0.000 0.784 330 G HN 0.155 nan 8.290 nan 0.000 0.507 331 L N -0.830 120.325 121.223 -0.113 0.000 2.416 331 L HA 0.643 4.989 4.340 0.009 0.000 0.262 331 L C 0.403 177.208 176.870 -0.109 0.000 1.093 331 L CA -0.896 53.865 54.840 -0.132 0.000 0.801 331 L CB 0.913 42.827 42.059 -0.242 0.000 1.191 331 L HN -0.108 nan 8.230 nan 0.000 0.459 332 K N 0.463 120.812 120.400 -0.085 0.000 2.259 332 K HA 0.317 4.643 4.320 0.009 0.000 0.252 332 K C 0.703 177.274 176.600 -0.049 0.000 0.936 332 K CA -0.452 55.803 56.287 -0.055 0.000 0.810 332 K CB 1.823 34.305 32.500 -0.030 0.000 1.143 332 K HN 0.725 nan 8.250 nan 0.000 0.427 333 G N 1.408 110.187 108.800 -0.034 0.000 2.446 333 G HA2 -0.288 3.677 3.960 0.009 0.000 0.217 333 G HA3 -0.288 3.677 3.960 0.009 0.000 0.217 333 G C 1.316 176.218 174.900 0.003 0.000 1.168 333 G CA 1.285 46.375 45.100 -0.017 0.000 0.771 333 G HN 0.609 nan 8.290 nan 0.000 0.551 334 A N 0.182 123.005 122.820 0.004 0.000 1.898 334 A HA -0.055 4.271 4.320 0.009 0.000 0.216 334 A C 2.339 179.936 177.584 0.020 0.000 1.181 334 A CA 1.889 53.935 52.037 0.014 0.000 0.620 334 A CB -0.410 18.597 19.000 0.011 0.000 0.819 334 A HN 0.455 nan 8.150 nan 0.000 0.442 335 Q N -0.630 119.178 119.800 0.012 0.000 2.119 335 Q HA -0.081 4.264 4.340 0.009 0.000 0.201 335 Q C 2.117 178.137 176.000 0.035 0.000 0.972 335 Q CA 1.469 57.284 55.803 0.019 0.000 0.847 335 Q CB -0.220 28.522 28.738 0.008 0.000 0.903 335 Q HN 0.506 nan 8.270 nan 0.000 0.433 336 V N 0.968 120.899 119.914 0.029 0.000 2.379 336 V HA -0.231 3.894 4.120 0.009 0.000 0.245 336 V C 2.173 178.328 176.094 0.102 0.000 1.044 336 V CA 1.851 64.194 62.300 0.073 0.000 1.036 336 V CB -0.471 31.373 31.823 0.036 0.000 0.664 336 V HN 0.405 nan 8.190 nan 0.000 0.453 337 E N 0.010 120.254 120.200 0.074 0.000 2.085 337 E HA -0.311 4.045 4.350 0.009 0.000 0.194 337 E C 2.222 178.863 176.600 0.067 0.000 0.994 337 E CA 1.814 58.258 56.400 0.073 0.000 0.801 337 E CB -0.056 29.677 29.700 0.055 0.000 0.743 337 E HN 0.699 nan 8.360 nan 0.000 0.453 338 Q N -0.182 119.652 119.800 0.057 0.000 2.079 338 Q HA -0.101 4.244 4.340 0.009 0.000 0.200 338 Q C 2.162 178.197 176.000 0.058 0.000 0.974 338 Q CA 1.413 57.248 55.803 0.053 0.000 0.840 338 Q CB -0.105 28.660 28.738 0.044 0.000 0.898 338 Q HN 0.334 nan 8.270 nan 0.000 0.430 339 A N 0.699 123.559 122.820 0.067 0.000 1.897 339 A HA -0.106 4.219 4.320 0.009 0.000 0.215 339 A C 2.056 179.680 177.584 0.067 0.000 1.181 339 A CA 0.862 52.940 52.037 0.069 0.000 0.620 339 A CB -0.580 18.470 19.000 0.083 0.000 0.821 339 A HN 0.266 nan 8.150 nan 0.000 0.443 340 L N -0.734 120.539 121.223 0.083 0.000 2.046 340 L HA -0.225 4.121 4.340 0.009 0.000 0.208 340 L C 2.670 179.573 176.870 0.055 0.000 1.077 340 L CA 1.956 56.838 54.840 0.070 0.000 0.747 340 L CB -0.467 41.646 42.059 0.091 0.000 0.896 340 L HN 0.647 nan 8.230 nan 0.000 0.432 341 E N 0.437 120.672 120.200 0.058 0.000 2.110 341 E HA -0.239 4.116 4.350 0.009 0.000 0.193 341 E C 2.278 178.906 176.600 0.046 0.000 0.988 341 E CA 1.172 57.603 56.400 0.053 0.000 0.804 341 E CB 0.055 29.787 29.700 0.053 0.000 0.745 341 E HN 0.313 nan 8.360 nan 0.000 0.458 342 R N -0.343 120.183 120.500 0.043 0.000 2.193 342 R HA -0.029 4.316 4.340 0.009 0.000 0.229 342 R C 1.876 178.186 176.300 0.015 0.000 1.110 342 R CA 0.934 57.054 56.100 0.033 0.000 0.988 342 R CB -0.057 30.265 30.300 0.036 0.000 0.871 342 R HN 0.173 nan 8.270 nan 0.000 0.458 343 A N -0.171 122.661 122.820 0.019 0.000 2.308 343 A HA 0.297 4.622 4.320 0.009 0.000 0.217 343 A C 1.215 178.814 177.584 0.024 0.000 1.216 343 A CA 0.564 52.605 52.037 0.007 0.000 0.864 343 A CB 0.309 19.312 19.000 0.004 0.000 0.902 343 A HN 0.385 nan 8.150 nan 0.000 0.499 344 G N -0.760 108.063 108.800 0.039 0.000 2.131 344 G HA2 -0.186 3.779 3.960 0.009 0.000 0.223 344 G HA3 -0.186 3.779 3.960 0.009 0.000 0.223 344 G C -0.098 174.834 174.900 0.054 0.000 0.990 344 G CA 0.222 45.355 45.100 0.056 0.000 0.671 344 G HN 0.495 nan 8.290 nan 0.000 0.521 345 I N 2.111 122.710 120.570 0.048 0.000 2.411 345 I HA 0.417 4.592 4.170 0.009 0.000 0.284 345 I C 0.447 176.600 176.117 0.060 0.000 1.012 345 I CA -0.522 60.809 61.300 0.051 0.000 1.119 345 I CB 1.962 39.984 38.000 0.036 0.000 1.261 345 I HN 0.201 nan 8.210 nan 0.000 0.448 346 T N 2.683 117.276 114.554 0.066 0.000 2.799 346 T HA 0.676 5.031 4.350 0.009 0.000 0.286 346 T C -0.094 174.652 174.700 0.077 0.000 0.973 346 T CA -0.636 61.506 62.100 0.069 0.000 1.035 346 T CB 1.282 70.189 68.868 0.065 0.000 0.932 346 T HN 0.797 nan 8.240 nan 0.000 0.469 347 C N 1.620 120.966 119.300 0.076 0.000 3.311 347 C HA 0.783 5.249 4.460 0.009 0.000 0.366 347 C C -1.304 173.726 174.990 0.068 0.000 1.694 347 C CA -1.093 57.971 59.018 0.077 0.000 1.244 347 C CB 0.908 28.699 27.740 0.085 0.000 2.038 347 C HN 0.828 nan 8.230 nan 0.000 0.436 348 N N 1.267 120.004 118.700 0.062 0.000 2.314 348 N HA 0.407 5.152 4.740 0.009 0.000 0.294 348 N C -1.032 174.504 175.510 0.043 0.000 1.029 348 N CA -0.358 52.722 53.050 0.051 0.000 0.845 348 N CB 1.984 40.499 38.487 0.047 0.000 1.321 348 N HN 0.852 nan 8.380 nan 0.000 0.481 349 K N 0.710 121.132 120.400 0.037 0.000 2.380 349 K HA 0.146 4.471 4.320 0.009 0.000 0.267 349 K C -0.571 176.038 176.600 0.016 0.000 0.990 349 K CA -0.105 56.198 56.287 0.025 0.000 0.946 349 K CB 0.492 33.004 32.500 0.019 0.000 0.937 349 K HN 0.488 nan 8.250 nan 0.000 0.491 350 N N 0.406 119.110 118.700 0.007 0.000 2.503 350 N HA 0.228 4.973 4.740 0.009 0.000 0.287 350 N C -1.361 174.142 175.510 -0.011 0.000 1.096 350 N CA -0.487 52.561 53.050 -0.003 0.000 0.936 350 N CB 1.931 40.416 38.487 -0.004 0.000 1.570 350 N HN 0.800 nan 8.380 nan 0.000 0.504 351 G N 3.503 112.292 108.800 -0.017 0.000 2.354 351 G HA2 0.345 4.310 3.960 0.009 0.000 0.266 351 G HA3 0.345 4.310 3.960 0.009 0.000 0.266 351 G C 0.695 175.579 174.900 -0.027 0.000 1.242 351 G CA -0.453 44.634 45.100 -0.023 0.000 0.923 351 G HN 0.742 nan 8.290 nan 0.000 0.476 352 I N 1.271 121.832 120.570 -0.014 0.000 3.004 352 I HA 0.388 4.563 4.170 0.009 0.000 0.287 352 I C -2.241 173.868 176.117 -0.014 0.000 1.144 352 I CA -2.198 59.101 61.300 -0.002 0.000 1.353 352 I CB 0.835 38.846 38.000 0.019 0.000 1.417 352 I HN 0.155 nan 8.210 nan 0.000 0.602 353 P HA 0.104 nan 4.420 nan 0.000 0.265 353 P C -0.750 176.590 177.300 0.067 0.000 1.193 353 P CA 0.302 63.355 63.100 -0.078 0.000 0.765 353 P CB -0.087 31.634 31.700 0.035 0.000 0.823 354 F N -0.634 119.313 119.950 -0.005 0.000 3.091 354 F HA -0.237 4.296 4.527 0.009 0.000 0.288 354 F C 0.889 176.685 175.800 -0.006 0.000 0.907 354 F CA 0.510 58.507 58.000 -0.005 0.000 1.028 354 F CB -2.168 36.830 39.000 -0.003 0.000 1.022 354 F HN 0.348 nan 8.300 nan 0.000 0.665 355 D N 2.339 122.783 120.400 0.074 0.000 2.533 355 D HA 0.006 4.652 4.640 0.009 0.000 0.236 355 D C -0.771 175.559 176.300 0.050 0.000 1.137 355 D CA -0.664 53.365 54.000 0.048 0.000 0.867 355 D CB 1.047 41.851 40.800 0.007 0.000 1.170 355 D HN 0.092 nan 8.370 nan 0.000 0.474 356 P HA 0.059 nan 4.420 nan 0.000 0.245 356 P C -0.100 177.211 177.300 0.018 0.000 1.206 356 P CA 0.335 63.455 63.100 0.032 0.000 0.781 356 P CB 0.635 32.350 31.700 0.025 0.000 0.994 357 E N 1.317 121.523 120.200 0.011 0.000 2.222 357 E HA 0.183 4.538 4.350 0.009 0.000 0.272 357 E C 0.373 176.974 176.600 0.002 0.000 0.982 357 E CA -0.722 55.681 56.400 0.004 0.000 0.842 357 E CB 1.751 31.449 29.700 -0.003 0.000 1.144 357 E HN 0.272 nan 8.360 nan 0.000 0.397 358 K N 1.091 121.491 120.400 0.001 0.000 2.276 358 K HA 0.166 4.492 4.320 0.009 0.000 0.259 358 K C -1.901 174.697 176.600 -0.003 0.000 1.001 358 K CA -1.153 55.133 56.287 -0.001 0.000 0.927 358 K CB 0.401 32.902 32.500 0.001 0.000 0.969 358 K HN -0.004 nan 8.250 nan 0.000 0.490 359 P HA -0.137 nan 4.420 nan 0.000 0.222 359 P C 0.867 178.164 177.300 -0.004 0.000 1.147 359 P CA 1.215 64.311 63.100 -0.008 0.000 0.790 359 P CB -0.158 31.536 31.700 -0.011 0.000 0.780 360 T N -4.837 109.716 114.554 -0.001 0.000 3.129 360 T HA 0.141 4.497 4.350 0.009 0.000 0.251 360 T C 1.419 176.121 174.700 0.002 0.000 1.117 360 T CA 0.228 62.329 62.100 0.002 0.000 1.034 360 T CB -0.370 68.500 68.868 0.003 0.000 0.968 360 T HN -0.070 nan 8.240 nan 0.000 0.526 361 I N 1.216 121.786 120.570 -0.001 0.000 3.632 361 I HA 0.209 4.384 4.170 0.009 0.000 0.246 361 I C 1.058 177.172 176.117 -0.006 0.000 1.125 361 I CA 1.308 62.606 61.300 -0.002 0.000 1.519 361 I CB -0.957 37.041 38.000 -0.003 0.000 1.555 361 I HN 0.597 nan 8.210 nan 0.000 0.452 362 T N -0.288 114.262 114.554 -0.007 0.000 0.541 362 T HA -0.172 4.184 4.350 0.009 0.000 0.774 362 T C 0.179 174.869 174.700 -0.016 0.000 0.992 362 T CA 0.424 62.518 62.100 -0.010 0.000 4.077 362 T CB -1.275 67.587 68.868 -0.009 0.000 2.303 362 T HN 0.196 nan 8.240 nan 0.000 0.398 363 S N 1.112 116.801 115.700 -0.017 0.000 2.602 363 S HA 0.600 5.075 4.470 0.009 0.000 0.240 363 S C 0.741 175.320 174.600 -0.036 0.000 0.992 363 S CA -0.026 58.158 58.200 -0.028 0.000 0.971 363 S CB 0.615 63.804 63.200 -0.017 0.000 0.855 363 S HN 1.261 nan 8.310 nan 0.000 0.481 364 G N 1.500 110.284 108.800 -0.026 0.000 2.695 364 G HA2 0.728 4.694 3.960 0.009 0.000 0.290 364 G HA3 0.728 4.694 3.960 0.009 0.000 0.290 364 G C -1.303 173.596 174.900 -0.003 0.000 1.410 364 G CA -0.860 44.228 45.100 -0.020 0.000 0.844 364 G HN 0.298 nan 8.290 nan 0.000 0.478 365 I N -2.223 118.358 120.570 0.018 0.000 2.785 365 I HA 0.808 4.983 4.170 0.009 0.000 0.302 365 I C -0.696 175.443 176.117 0.036 0.000 1.069 365 I CA -1.335 59.991 61.300 0.042 0.000 1.045 365 I CB 2.668 40.720 38.000 0.086 0.000 1.236 365 I HN 0.468 nan 8.210 nan 0.000 0.429 366 R N 5.079 125.598 120.500 0.032 0.000 2.387 366 R HA 0.729 5.075 4.340 0.009 0.000 0.314 366 R C -1.766 174.553 176.300 0.032 0.000 0.958 366 R CA -0.613 55.496 56.100 0.015 0.000 0.846 366 R CB 1.414 31.713 30.300 -0.002 0.000 1.147 366 R HN 0.790 nan 8.270 nan 0.000 0.447 367 L N 2.605 123.839 121.223 0.020 0.000 2.333 367 L HA 0.759 5.104 4.340 0.009 0.000 0.269 367 L C 0.280 177.152 176.870 0.004 0.000 1.010 367 L CA -1.126 53.736 54.840 0.037 0.000 0.818 367 L CB 2.301 44.391 42.059 0.051 0.000 1.306 367 L HN 0.781 nan 8.230 nan 0.000 0.430 368 G N -1.114 107.714 108.800 0.046 0.000 2.667 368 G HA2 0.457 4.422 3.960 0.009 0.000 0.298 368 G HA3 0.457 4.422 3.960 0.009 0.000 0.298 368 G C 0.161 175.105 174.900 0.073 0.000 1.377 368 G CA -0.069 45.059 45.100 0.048 0.000 0.964 368 G HN 0.629 nan 8.290 nan 0.000 0.493 369 T N -1.081 113.461 114.554 -0.022 0.000 3.107 369 T HA 0.178 4.533 4.350 0.009 0.000 0.249 369 T C -0.771 173.959 174.700 0.050 0.000 1.096 369 T CA 0.079 62.101 62.100 -0.130 0.000 1.012 369 T CB 0.022 68.537 68.868 -0.589 0.000 0.977 369 T HN 0.225 nan 8.240 nan 0.000 0.527 370 P HA 0.004 nan 4.420 nan 0.000 0.215 370 P C 1.843 179.274 177.300 0.218 0.000 1.153 370 P CA 1.530 64.704 63.100 0.122 0.000 0.853 370 P CB -0.274 31.496 31.700 0.117 0.000 0.788 371 A N -0.318 122.603 122.820 0.168 0.000 1.873 371 A HA -0.025 4.301 4.320 0.009 0.000 0.215 371 A C 2.489 180.088 177.584 0.025 0.000 1.186 371 A CA 1.956 54.052 52.037 0.099 0.000 0.616 371 A CB -1.838 17.206 19.000 0.074 0.000 0.823 371 A HN 0.272 nan 8.150 nan 0.000 0.442 372 G N -1.328 107.529 108.800 0.096 0.000 2.422 372 G HA2 -0.073 3.892 3.960 0.009 0.000 0.218 372 G HA3 -0.073 3.892 3.960 0.009 0.000 0.218 372 G C 1.481 176.338 174.900 -0.072 0.000 1.140 372 G CA 1.575 46.581 45.100 -0.158 0.000 0.775 372 G HN 0.437 nan 8.290 nan 0.000 0.545 373 T N 0.689 115.409 114.554 0.277 0.000 2.857 373 T HA -0.063 4.293 4.350 0.009 0.000 0.266 373 T C 2.616 177.458 174.700 0.237 0.000 1.048 373 T CA 1.552 63.827 62.100 0.292 0.000 1.139 373 T CB -0.331 68.652 68.868 0.192 0.000 0.874 373 T HN 0.240 nan 8.240 nan 0.000 0.455 374 T N 2.419 117.106 114.554 0.222 0.000 2.833 374 T HA -0.116 4.239 4.350 0.009 0.000 0.269 374 T C 1.978 176.635 174.700 -0.071 0.000 1.054 374 T CA 1.109 63.230 62.100 0.036 0.000 1.135 374 T CB -0.183 68.644 68.868 -0.069 0.000 0.869 374 T HN 0.573 nan 8.240 nan 0.000 0.466 375 R N 0.762 121.166 120.500 -0.159 0.000 2.299 375 R HA 0.291 4.636 4.340 0.009 0.000 0.197 375 R C 1.555 177.828 176.300 -0.045 0.000 0.971 375 R CA 0.895 56.874 56.100 -0.202 0.000 1.030 375 R CB 0.038 30.116 30.300 -0.370 0.000 0.932 375 R HN 0.366 nan 8.270 nan 0.000 0.477 376 G N -0.057 108.745 108.800 0.003 0.000 2.205 376 G HA2 -0.175 3.790 3.960 0.009 0.000 0.180 376 G HA3 -0.175 3.790 3.960 0.009 0.000 0.180 376 G C -0.280 174.722 174.900 0.170 0.000 1.004 376 G CA -0.556 44.685 45.100 0.234 0.000 0.670 376 G HN 0.136 nan 8.290 nan 0.000 0.496 377 F N 1.958 121.729 119.950 -0.299 0.000 2.572 377 F HA 0.529 5.062 4.527 0.010 0.000 0.370 377 F C 1.336 177.101 175.800 -0.060 0.000 1.103 377 F CA 0.055 57.767 58.000 -0.479 0.000 1.286 377 F CB 0.735 39.382 39.000 -0.588 0.000 1.105 377 F HN 0.221 nan 8.300 nan 0.000 0.583 378 G N 1.134 110.002 108.800 0.113 0.000 2.938 378 G HA2 0.517 4.482 3.960 0.009 0.000 0.258 378 G HA3 0.517 4.482 3.960 0.009 0.000 0.258 378 G C 0.669 175.658 174.900 0.148 0.000 1.356 378 G CA -0.149 45.042 45.100 0.152 0.000 1.052 378 G HN 0.724 nan 8.290 nan 0.000 0.550 379 A N -0.731 122.151 122.820 0.103 0.000 1.940 379 A HA 0.155 4.480 4.320 0.009 0.000 0.219 379 A C 2.676 180.285 177.584 0.041 0.000 1.176 379 A CA 2.698 54.786 52.037 0.084 0.000 0.631 379 A CB -0.933 18.090 19.000 0.039 0.000 0.814 379 A HN 1.320 nan 8.150 nan 0.000 0.446 380 A N -0.369 122.450 122.820 -0.001 0.000 1.933 380 A HA -0.120 4.206 4.320 0.009 0.000 0.218 380 A C 1.894 179.396 177.584 -0.137 0.000 1.175 380 A CA 1.958 53.968 52.037 -0.044 0.000 0.628 380 A CB -0.424 18.562 19.000 -0.023 0.000 0.814 380 A HN 0.494 nan 8.150 nan 0.000 0.444 381 E N -0.863 119.185 120.200 -0.254 0.000 2.072 381 E HA -0.046 4.309 4.350 0.009 0.000 0.190 381 E C 1.482 177.697 176.600 -0.643 0.000 0.982 381 E CA 0.991 57.014 56.400 -0.628 0.000 0.803 381 E CB -0.390 28.590 29.700 -1.200 0.000 0.755 381 E HN 0.642 nan 8.360 nan 0.000 0.453 382 F N 0.653 120.413 119.950 -0.317 0.000 2.325 382 F HA -0.015 4.517 4.527 0.009 0.000 0.299 382 F C 2.045 177.757 175.800 -0.147 0.000 1.090 382 F CA 0.923 58.812 58.000 -0.185 0.000 1.392 382 F CB 0.057 39.010 39.000 -0.077 0.000 1.053 382 F HN -0.087 nan 8.300 nan 0.000 0.521 383 R N -0.387 120.117 120.500 0.007 0.000 2.115 383 R HA -0.139 4.206 4.340 0.009 0.000 0.226 383 R C 2.002 178.258 176.300 -0.073 0.000 1.100 383 R CA 1.245 57.333 56.100 -0.020 0.000 0.980 383 R CB -0.301 29.986 30.300 -0.022 0.000 0.875 383 R HN 0.161 nan 8.270 nan 0.000 0.445 384 E N 0.823 120.941 120.200 -0.137 0.000 2.072 384 E HA -0.114 4.242 4.350 0.009 0.000 0.191 384 E C 1.825 178.328 176.600 -0.161 0.000 0.985 384 E CA 1.056 57.363 56.400 -0.156 0.000 0.801 384 E CB -0.061 29.514 29.700 -0.208 0.000 0.750 384 E HN -0.008 nan 8.360 nan 0.000 0.452 385 V N 0.354 120.143 119.914 -0.209 0.000 2.392 385 V HA -0.208 3.917 4.120 0.009 0.000 0.249 385 V C 2.268 178.304 176.094 -0.097 0.000 1.059 385 V CA 1.929 64.133 62.300 -0.159 0.000 1.051 385 V CB -1.079 30.643 31.823 -0.168 0.000 0.658 385 V HN 0.508 nan 8.190 nan 0.000 0.455 386 G N -0.462 108.299 108.800 -0.064 0.000 2.418 386 G HA2 -0.300 3.665 3.960 0.009 0.000 0.217 386 G HA3 -0.300 3.665 3.960 0.009 0.000 0.217 386 G C 1.703 176.532 174.900 -0.118 0.000 1.158 386 G CA 0.908 45.964 45.100 -0.073 0.000 0.771 386 G HN 0.436 nan 8.290 nan 0.000 0.545 387 R N -0.067 120.375 120.500 -0.096 0.000 2.091 387 R HA 0.026 4.371 4.340 0.009 0.000 0.238 387 R C 2.488 178.721 176.300 -0.111 0.000 1.136 387 R CA 1.165 57.211 56.100 -0.090 0.000 0.959 387 R CB -0.318 29.940 30.300 -0.071 0.000 0.856 387 R HN 0.410 nan 8.270 nan 0.000 0.437 388 L N 0.127 121.280 121.223 -0.117 0.000 2.109 388 L HA -0.100 4.246 4.340 0.009 0.000 0.207 388 L C 2.404 179.178 176.870 -0.161 0.000 1.086 388 L CA 0.813 55.586 54.840 -0.111 0.000 0.760 388 L CB -0.237 41.768 42.059 -0.090 0.000 0.910 388 L HN 0.229 nan 8.230 nan 0.000 0.437 389 I N -0.145 120.286 120.570 -0.232 0.000 2.179 389 I HA -0.323 3.852 4.170 0.009 0.000 0.242 389 I C 2.401 178.112 176.117 -0.677 0.000 1.088 389 I CA 1.443 62.488 61.300 -0.425 0.000 1.357 389 I CB -0.203 37.510 38.000 -0.478 0.000 1.051 389 I HN 0.214 nan 8.210 nan 0.000 0.409 390 L N 0.194 121.116 121.223 -0.501 0.000 2.131 390 L HA -0.221 4.124 4.340 0.009 0.000 0.210 390 L C 2.476 179.272 176.870 -0.123 0.000 1.092 390 L CA 1.325 55.963 54.840 -0.336 0.000 0.759 390 L CB -0.553 41.423 42.059 -0.140 0.000 0.903 390 L HN 0.277 nan 8.230 nan 0.000 0.435 391 E N -0.360 119.773 120.200 -0.111 0.000 2.085 391 E HA -0.208 4.147 4.350 0.009 0.000 0.194 391 E C 2.248 178.848 176.600 -0.001 0.000 0.994 391 E CA 1.491 57.868 56.400 -0.040 0.000 0.801 391 E CB 0.005 29.677 29.700 -0.046 0.000 0.743 391 E HN 0.282 nan 8.360 nan 0.000 0.453 392 V N 0.891 120.790 119.914 -0.025 0.000 2.358 392 V HA -0.224 3.902 4.120 0.009 0.000 0.246 392 V C 2.012 178.230 176.094 0.206 0.000 1.047 392 V CA 1.310 63.646 62.300 0.059 0.000 1.035 392 V CB -0.513 31.336 31.823 0.044 0.000 0.658 392 V HN 0.219 nan 8.190 nan 0.000 0.452 393 F N 0.792 120.747 119.950 0.009 0.000 2.126 393 F HA -0.169 4.363 4.527 0.009 0.000 0.299 393 F C 2.523 178.328 175.800 0.008 0.000 1.096 393 F CA 1.923 59.928 58.000 0.009 0.000 1.255 393 F CB -0.903 38.102 39.000 0.009 0.000 0.997 393 F HN 0.253 nan 8.300 nan 0.000 0.479 394 E N 0.126 120.452 120.200 0.209 0.000 2.107 394 E HA -0.047 4.308 4.350 0.009 0.000 0.191 394 E C 2.222 178.871 176.600 0.082 0.000 0.982 394 E CA 1.122 57.592 56.400 0.116 0.000 0.809 394 E CB -0.378 29.369 29.700 0.078 0.000 0.756 394 E HN 0.181 nan 8.360 nan 0.000 0.459 395 A N 0.276 123.144 122.820 0.080 0.000 1.933 395 A HA -0.121 4.205 4.320 0.009 0.000 0.218 395 A C 2.175 179.795 177.584 0.060 0.000 1.175 395 A CA 1.240 53.314 52.037 0.060 0.000 0.628 395 A CB -0.635 18.397 19.000 0.054 0.000 0.814 395 A HN 0.329 nan 8.150 nan 0.000 0.444 396 L N -1.246 120.023 121.223 0.077 0.000 2.291 396 L HA -0.076 4.270 4.340 0.009 0.000 0.214 396 L C 2.660 179.549 176.870 0.032 0.000 1.120 396 L CA 0.643 55.517 54.840 0.056 0.000 0.799 396 L CB -0.328 41.768 42.059 0.062 0.000 0.925 396 L HN 0.336 nan 8.230 nan 0.000 0.446 397 R N -0.377 120.145 120.500 0.036 0.000 2.115 397 R HA -0.089 4.257 4.340 0.009 0.000 0.230 397 R C 1.815 178.126 176.300 0.017 0.000 1.111 397 R CA 1.771 57.882 56.100 0.019 0.000 0.976 397 R CB -0.238 30.077 30.300 0.025 0.000 0.870 397 R HN 0.433 nan 8.270 nan 0.000 0.445 398 T N -3.813 110.755 114.554 0.024 0.000 3.054 398 T HA 0.198 4.553 4.350 0.009 0.000 0.255 398 T C 0.288 175.001 174.700 0.021 0.000 1.035 398 T CA -0.238 61.874 62.100 0.020 0.000 0.941 398 T CB 0.166 69.047 68.868 0.021 0.000 1.026 398 T HN 0.052 nan 8.240 nan 0.000 0.533 399 N N 1.558 120.272 118.700 0.025 0.000 2.732 399 N HA 0.211 4.956 4.740 0.009 0.000 0.230 399 N C -2.439 173.088 175.510 0.028 0.000 1.487 399 N CA -0.986 52.081 53.050 0.027 0.000 0.765 399 N CB 1.803 40.310 38.487 0.034 0.000 1.384 399 N HN -0.008 nan 8.380 nan 0.000 0.530 400 P HA -0.154 nan 4.420 nan 0.000 0.221 400 P C 1.026 178.340 177.300 0.023 0.000 1.145 400 P CA 1.372 64.482 63.100 0.017 0.000 0.795 400 P CB 0.324 32.028 31.700 0.007 0.000 0.775 401 E N 0.510 120.725 120.200 0.025 0.000 2.358 401 E HA 0.286 4.641 4.350 0.009 0.000 0.195 401 E C 1.136 177.760 176.600 0.040 0.000 1.010 401 E CA 0.813 57.230 56.400 0.029 0.000 0.856 401 E CB -0.782 28.933 29.700 0.025 0.000 0.795 401 E HN 0.484 nan 8.360 nan 0.000 0.504 402 G N -0.299 108.528 108.800 0.045 0.000 2.528 402 G HA2 0.217 4.182 3.960 0.009 0.000 0.681 402 G HA3 0.217 4.182 3.960 0.009 0.000 0.681 402 G C -1.507 173.432 174.900 0.064 0.000 1.340 402 G CA -0.271 44.863 45.100 0.058 0.000 0.855 402 G HN 0.338 nan 8.290 nan 0.000 0.649 403 D N -0.673 119.766 120.400 0.066 0.000 2.461 403 D HA 0.514 5.159 4.640 0.009 0.000 0.240 403 D C 1.128 177.477 176.300 0.082 0.000 1.094 403 D CA -0.586 53.458 54.000 0.072 0.000 0.868 403 D CB 0.932 41.763 40.800 0.052 0.000 1.062 403 D HN 0.571 nan 8.370 nan 0.000 0.530 404 H N 3.620 122.702 119.070 0.019 0.000 2.352 404 H HA -0.130 4.431 4.556 0.009 0.000 0.299 404 H C 1.769 177.106 175.328 0.015 0.000 1.097 404 H CA 2.412 58.470 56.048 0.017 0.000 1.311 404 H CB 0.373 30.143 29.762 0.013 0.000 1.377 404 H HN 0.447 nan 8.280 nan 0.000 0.504 405 A N -0.922 121.936 122.820 0.063 0.000 1.902 405 A HA -0.170 4.155 4.320 0.009 0.000 0.217 405 A C 2.508 180.062 177.584 -0.050 0.000 1.181 405 A CA 2.060 54.102 52.037 0.010 0.000 0.623 405 A CB -0.948 18.084 19.000 0.054 0.000 0.818 405 A HN 0.554 nan 8.150 nan 0.000 0.443 406 T N -0.231 114.307 114.554 -0.027 0.000 2.812 406 T HA -0.079 4.277 4.350 0.009 0.000 0.264 406 T C 1.759 176.429 174.700 -0.050 0.000 1.042 406 T CA 1.541 63.626 62.100 -0.024 0.000 1.140 406 T CB -0.207 68.662 68.868 0.002 0.000 0.870 406 T HN 0.656 nan 8.240 nan 0.000 0.445 407 E N 0.792 120.949 120.200 -0.072 0.000 2.110 407 E HA -0.141 4.215 4.350 0.009 0.000 0.193 407 E C 2.576 179.106 176.600 -0.117 0.000 0.988 407 E CA 0.801 57.152 56.400 -0.081 0.000 0.804 407 E CB -0.014 29.639 29.700 -0.079 0.000 0.745 407 E HN 0.319 nan 8.360 nan 0.000 0.458 408 Q N 0.242 119.920 119.800 -0.203 0.000 2.079 408 Q HA -0.118 4.227 4.340 0.009 0.000 0.200 408 Q C 2.129 178.075 176.000 -0.091 0.000 0.974 408 Q CA 1.056 56.748 55.803 -0.185 0.000 0.840 408 Q CB -0.249 28.332 28.738 -0.262 0.000 0.898 408 Q HN 0.216 nan 8.270 nan 0.000 0.430 409 R N 0.237 120.694 120.500 -0.072 0.000 2.073 409 R HA -0.094 4.252 4.340 0.009 0.000 0.234 409 R C 2.231 178.516 176.300 -0.025 0.000 1.134 409 R CA 1.239 57.316 56.100 -0.039 0.000 0.952 409 R CB -0.079 30.204 30.300 -0.029 0.000 0.850 409 R HN 0.052 nan 8.270 nan 0.000 0.433 410 V N 1.311 121.207 119.914 -0.030 0.000 2.332 410 V HA -0.265 3.860 4.120 0.009 0.000 0.248 410 V C 2.569 178.663 176.094 0.000 0.000 1.055 410 V CA 2.221 64.509 62.300 -0.019 0.000 1.038 410 V CB -0.674 31.133 31.823 -0.026 0.000 0.651 410 V HN 0.430 nan 8.190 nan 0.000 0.450 411 R N 0.024 120.522 120.500 -0.003 0.000 2.096 411 R HA -0.158 4.188 4.340 0.009 0.000 0.235 411 R C 2.467 178.807 176.300 0.068 0.000 1.127 411 R CA 1.621 57.738 56.100 0.028 0.000 0.968 411 R CB -0.176 30.127 30.300 0.006 0.000 0.861 411 R HN 0.420 nan 8.270 nan 0.000 0.440 412 R N 0.002 120.522 120.500 0.032 0.000 2.115 412 R HA -0.045 4.300 4.340 0.009 0.000 0.226 412 R C 2.058 178.420 176.300 0.103 0.000 1.100 412 R CA 1.439 57.567 56.100 0.046 0.000 0.980 412 R CB -0.008 30.283 30.300 -0.015 0.000 0.875 412 R HN 0.406 nan 8.270 nan 0.000 0.445 413 E N 0.347 120.584 120.200 0.061 0.000 2.152 413 E HA -0.107 4.248 4.350 0.009 0.000 0.192 413 E C 1.849 178.489 176.600 0.068 0.000 0.983 413 E CA 0.577 57.009 56.400 0.052 0.000 0.818 413 E CB 0.158 29.864 29.700 0.010 0.000 0.758 413 E HN 0.216 nan 8.360 nan 0.000 0.467 414 I N 0.485 121.101 120.570 0.077 0.000 2.353 414 I HA -0.207 3.968 4.170 0.009 0.000 0.248 414 I C 2.192 178.383 176.117 0.124 0.000 1.119 414 I CA 1.048 62.393 61.300 0.074 0.000 1.417 414 I CB -0.705 37.335 38.000 0.067 0.000 1.078 414 I HN 0.098 nan 8.210 nan 0.000 0.421 415 F N 1.946 121.912 119.950 0.028 0.000 2.134 415 F HA -0.189 4.343 4.527 0.009 0.000 0.299 415 F C 2.490 178.320 175.800 0.050 0.000 1.097 415 F CA 1.698 59.721 58.000 0.039 0.000 1.264 415 F CB -0.032 38.983 39.000 0.025 0.000 1.001 415 F HN 0.020 nan 8.300 nan 0.000 0.479 416 A N 0.079 123.059 122.820 0.266 0.000 1.930 416 A HA -0.125 4.200 4.320 0.009 0.000 0.217 416 A C 2.022 179.661 177.584 0.092 0.000 1.175 416 A CA 1.523 53.668 52.037 0.180 0.000 0.627 416 A CB -1.114 17.974 19.000 0.146 0.000 0.815 416 A HN 0.490 nan 8.150 nan 0.000 0.443 417 L N -0.348 120.926 121.223 0.084 0.000 2.056 417 L HA -0.125 4.220 4.340 0.009 0.000 0.207 417 L C 2.317 179.324 176.870 0.228 0.000 1.078 417 L CA 2.147 57.049 54.840 0.103 0.000 0.749 417 L CB -0.901 41.147 42.059 -0.019 0.000 0.901 417 L HN 0.413 nan 8.230 nan 0.000 0.433 418 C N 0.574 119.951 119.300 0.129 0.000 2.432 418 C HA -0.092 4.373 4.460 0.009 0.000 0.280 418 C C 2.607 177.611 174.990 0.023 0.000 1.353 418 C CA 0.847 59.929 59.018 0.107 0.000 1.766 418 C CB -1.150 26.557 27.740 -0.055 0.000 1.924 418 C HN 0.741 nan 8.230 nan 0.000 0.509 419 E N 0.653 120.805 120.200 -0.081 0.000 2.427 419 E HA -0.095 4.260 4.350 0.009 0.000 0.196 419 E C 1.844 178.418 176.600 -0.043 0.000 1.028 419 E CA 0.588 56.914 56.400 -0.123 0.000 0.864 419 E CB -0.253 29.348 29.700 -0.164 0.000 0.813 419 E HN 0.594 nan 8.360 nan 0.000 0.514 420 R N -0.435 120.081 120.500 0.027 0.000 2.276 420 R HA 0.137 4.482 4.340 0.009 0.000 0.196 420 R C -0.186 175.863 176.300 -0.417 0.000 0.961 420 R CA 0.326 56.351 56.100 -0.125 0.000 1.024 420 R CB 0.286 30.559 30.300 -0.046 0.000 0.940 420 R HN 0.134 nan 8.270 nan 0.000 0.480 421 F N 1.568 121.528 119.950 0.017 0.000 2.646 421 F HA 0.296 4.828 4.527 0.009 0.000 0.336 421 F C -2.214 173.536 175.800 -0.082 0.000 1.437 421 F CA -2.402 55.599 58.000 0.001 0.000 1.142 421 F CB 1.251 40.303 39.000 0.088 0.000 1.530 421 F HN -0.190 nan 8.300 nan 0.000 0.591 422 P HA 0.246 nan 4.420 nan 0.000 0.275 422 P C -0.268 176.990 177.300 -0.069 0.000 1.228 422 P CA -0.034 63.042 63.100 -0.040 0.000 0.786 422 P CB 1.881 33.552 31.700 -0.048 0.000 0.927 423 I N -0.586 119.927 120.570 -0.095 0.000 2.607 423 I HA 0.499 4.675 4.170 0.009 0.000 0.305 423 I C -0.399 175.662 176.117 -0.094 0.000 0.995 423 I CA -1.057 60.115 61.300 -0.213 0.000 1.148 423 I CB 0.626 38.441 38.000 -0.309 0.000 1.323 423 I HN 0.295 nan 8.210 nan 0.000 0.461 424 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 424 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 424 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 424 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 424 Y HN 0.000 nan 8.280 nan 0.000 0.758