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 1x0u_1_F DATA FIRST_RESID 6 DATA SEQUENCE KPPVEKLIEE LRQLKEKAYK GGGDERIQFQ HSKGKLTARE RLALLFDDGK DATA SEQUENCE FNEIMTFATT RATEFGLDKQ RFYGDGVVTG WGKVDGRTVF AYAQDFTVLG DATA SEQUENCE GSLGETHANK IVRAYELALK VGAPVVGIND SGGARIQEGA LSLEGYGAVF DATA SEQUENCE KMNVMASGVI PQITIMAGPA AGGAVYSPAL TDFIIMIKGD AYYMFVTGPE DATA SEQUENCE ITKVVLGEEV SFQDLGGAVV HATKSGVVHF MVDSEQEAIN LTKRLLSYLP DATA SEQUENCE SNNMEEPPYI DTGDPADRDA TGVEQIVPND AAKPYNMREI IYKIVDNGEF DATA SEQUENCE LEVHKHWAQN IIVGFARIAG NVVGIVANNP EEFGGSIDID AADKAARFIR DATA SEQUENCE FCDAFNIPLI SLVDTPGYVP GTDQEYKGII RHGAKMLYAF AEATVPKITV DATA SEQUENCE IVRKSYGGAH IAMSIKSLGA DLVYAWPTAE IAVTGPEGAV RILYRKEIQQ DATA SEQUENCE ASNPDDVLKQ RIAEYRKLFA NPYWAAEKGL VDDVIEPKDT RRVIVAGLEM DATA SEQUENCE LKTKREYRYP KKHGNIPL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.594 176.600 -0.010 0.000 0.988 6 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 6 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 7 P HA 0.247 nan 4.420 nan 0.000 0.252 7 P C -2.153 175.143 177.300 -0.007 0.000 1.211 7 P CA -0.047 63.048 63.100 -0.007 0.000 0.824 7 P CB -0.093 31.604 31.700 -0.006 0.000 1.077 8 P HA 0.050 nan 4.420 nan 0.000 0.286 8 P C 1.362 178.658 177.300 -0.007 0.000 1.321 8 P CA -0.089 63.007 63.100 -0.006 0.000 0.790 8 P CB 1.773 33.469 31.700 -0.006 0.000 0.897 9 V N 2.379 122.289 119.914 -0.006 0.000 2.515 9 V HA -0.203 3.915 4.120 -0.002 0.000 0.250 9 V C 1.908 177.999 176.094 -0.006 0.000 1.058 9 V CA 1.569 63.865 62.300 -0.006 0.000 1.064 9 V CB -1.194 30.626 31.823 -0.004 0.000 0.675 9 V HN 0.396 nan 8.190 nan 0.000 0.461 10 E N 1.843 122.040 120.200 -0.004 0.000 2.265 10 E HA -0.254 4.095 4.350 -0.002 0.000 0.196 10 E C 1.915 178.512 176.600 -0.004 0.000 0.996 10 E CA 1.697 58.095 56.400 -0.003 0.000 0.832 10 E CB -0.372 29.327 29.700 -0.002 0.000 0.756 10 E HN 0.684 nan 8.360 nan 0.000 0.491 11 K N 1.239 121.635 120.400 -0.006 0.000 2.262 11 K HA 0.122 4.441 4.320 -0.002 0.000 0.200 11 K C 2.116 178.709 176.600 -0.012 0.000 1.049 11 K CA 0.340 56.622 56.287 -0.008 0.000 0.979 11 K CB -0.161 32.334 32.500 -0.009 0.000 0.773 11 K HN 0.128 nan 8.250 nan 0.000 0.474 12 L N 1.202 122.417 121.223 -0.014 0.000 2.093 12 L HA -0.057 4.282 4.340 -0.002 0.000 0.208 12 L C 2.255 179.114 176.870 -0.018 0.000 1.085 12 L CA 1.245 56.073 54.840 -0.020 0.000 0.755 12 L CB -0.612 41.435 42.059 -0.019 0.000 0.904 12 L HN 0.247 nan 8.230 nan 0.000 0.435 13 I N -2.597 117.967 120.570 -0.010 0.000 2.493 13 I HA -0.204 3.965 4.170 -0.002 0.000 0.254 13 I C 2.040 178.154 176.117 -0.004 0.000 1.160 13 I CA 1.358 62.655 61.300 -0.005 0.000 1.445 13 I CB -0.407 37.593 38.000 0.000 0.000 1.086 13 I HN 0.262 nan 8.210 nan 0.000 0.433 14 E N 1.538 121.735 120.200 -0.006 0.000 2.047 14 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 14 E C 2.119 178.713 176.600 -0.010 0.000 0.987 14 E CA 1.525 57.923 56.400 -0.004 0.000 0.799 14 E CB -0.099 29.598 29.700 -0.004 0.000 0.752 14 E HN 0.622 nan 8.360 nan 0.000 0.449 15 E N 0.738 120.926 120.200 -0.021 0.000 2.051 15 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 15 E C 2.149 178.721 176.600 -0.047 0.000 0.991 15 E CA 0.734 57.114 56.400 -0.034 0.000 0.799 15 E CB -0.121 29.552 29.700 -0.046 0.000 0.748 15 E HN 0.066 nan 8.360 nan 0.000 0.449 16 L N 1.713 122.909 121.223 -0.045 0.000 1.997 16 L HA -0.265 4.074 4.340 -0.002 0.000 0.216 16 L C 2.103 178.965 176.870 -0.014 0.000 1.074 16 L CA 1.900 56.717 54.840 -0.038 0.000 0.763 16 L CB -0.315 41.740 42.059 -0.008 0.000 0.890 16 L HN -0.016 nan 8.230 nan 0.000 0.434 17 R N -0.899 119.600 120.500 -0.002 0.000 2.127 17 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 17 R C 2.158 178.457 176.300 -0.002 0.000 1.134 17 R CA 1.815 57.920 56.100 0.008 0.000 0.975 17 R CB -0.436 29.876 30.300 0.020 0.000 0.865 17 R HN 0.654 nan 8.270 nan 0.000 0.447 18 Q N 0.182 119.977 119.800 -0.008 0.000 2.049 18 Q HA -0.091 4.248 4.340 -0.002 0.000 0.198 18 Q C 2.093 178.086 176.000 -0.011 0.000 0.971 18 Q CA 0.881 56.683 55.803 -0.002 0.000 0.833 18 Q CB -0.089 28.648 28.738 -0.001 0.000 0.896 18 Q HN 0.138 nan 8.270 nan 0.000 0.434 19 L N 1.335 122.534 121.223 -0.041 0.000 2.042 19 L HA -0.197 4.141 4.340 -0.002 0.000 0.210 19 L C 2.157 179.007 176.870 -0.035 0.000 1.076 19 L CA 1.809 56.610 54.840 -0.066 0.000 0.749 19 L CB -0.498 41.404 42.059 -0.260 0.000 0.893 19 L HN 0.084 nan 8.230 nan 0.000 0.432 20 K N -0.712 119.650 120.400 -0.064 0.000 2.057 20 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 20 K C 2.075 178.314 176.600 -0.601 0.000 1.050 20 K CA 1.334 57.405 56.287 -0.360 0.000 0.935 20 K CB -0.111 32.159 32.500 -0.385 0.000 0.715 20 K HN 0.355 nan 8.250 nan 0.000 0.439 21 E N 1.489 121.553 120.200 -0.227 0.000 2.130 21 E HA -0.265 4.083 4.350 -0.002 0.000 0.196 21 E C 1.991 178.601 176.600 0.016 0.000 0.998 21 E CA 1.469 57.854 56.400 -0.025 0.000 0.806 21 E CB 0.104 29.834 29.700 0.049 0.000 0.738 21 E HN 0.139 nan 8.360 nan 0.000 0.459 22 K N -0.205 120.208 120.400 0.022 0.000 2.103 22 K HA -0.057 4.261 4.320 -0.002 0.000 0.204 22 K C 2.005 178.707 176.600 0.170 0.000 1.052 22 K CA 0.949 57.305 56.287 0.115 0.000 0.945 22 K CB -0.109 32.489 32.500 0.164 0.000 0.722 22 K HN 0.162 nan 8.250 nan 0.000 0.443 23 A N 0.360 123.246 122.820 0.110 0.000 1.930 23 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 23 A C 1.616 179.274 177.584 0.124 0.000 1.175 23 A CA 0.938 53.074 52.037 0.165 0.000 0.627 23 A CB -0.671 18.315 19.000 -0.022 0.000 0.815 23 A HN 0.389 nan 8.150 nan 0.000 0.443 24 Y N 0.473 120.822 120.300 0.082 0.000 2.497 24 Y HA -0.061 4.487 4.550 -0.002 0.000 0.292 24 Y C 2.084 178.016 175.900 0.053 0.000 1.137 24 Y CA 0.819 58.943 58.100 0.040 0.000 1.285 24 Y CB -0.163 38.309 38.460 0.019 0.000 0.991 24 Y HN 0.173 nan 8.280 nan 0.000 0.556 25 K N -0.114 120.418 120.400 0.219 0.000 2.288 25 K HA 0.050 4.369 4.320 -0.002 0.000 0.201 25 K C 1.751 178.427 176.600 0.126 0.000 1.048 25 K CA 0.817 57.197 56.287 0.155 0.000 0.956 25 K CB -0.719 31.865 32.500 0.140 0.000 0.746 25 K HN 0.438 nan 8.250 nan 0.000 0.461 26 G N 0.529 109.417 108.800 0.148 0.000 2.622 26 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.307 26 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.307 26 G C 1.098 176.053 174.900 0.091 0.000 1.226 26 G CA 0.617 45.774 45.100 0.095 0.000 0.997 26 G HN 0.356 nan 8.290 nan 0.000 0.551 27 G N 0.602 109.385 108.800 -0.028 0.000 2.625 27 G HA2 0.486 4.444 3.960 -0.002 0.000 0.214 27 G HA3 0.486 4.444 3.960 -0.002 0.000 0.214 27 G C 1.451 176.406 174.900 0.092 0.000 1.132 27 G CA 1.718 46.807 45.100 -0.018 0.000 0.782 27 G HN 2.612 nan 8.290 nan 0.000 0.538 28 G N -0.682 108.169 108.800 0.086 0.000 2.570 28 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.686 28 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.686 28 G C 0.130 175.060 174.900 0.051 0.000 1.257 28 G CA 0.019 45.168 45.100 0.081 0.000 0.846 28 G HN -0.003 nan 8.290 nan 0.000 0.627 29 D N -0.215 120.214 120.400 0.048 0.000 2.182 29 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 29 D C 1.914 178.232 176.300 0.030 0.000 0.986 29 D CA 1.604 55.624 54.000 0.034 0.000 0.847 29 D CB 0.153 40.978 40.800 0.042 0.000 0.942 29 D HN 0.676 nan 8.370 nan 0.000 0.467 30 E N 0.404 120.626 120.200 0.037 0.000 2.072 30 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 30 E C 2.082 178.717 176.600 0.059 0.000 0.985 30 E CA 0.728 57.150 56.400 0.036 0.000 0.801 30 E CB 0.226 29.939 29.700 0.021 0.000 0.750 30 E HN 0.017 nan 8.360 nan 0.000 0.452 31 R N 0.523 121.060 120.500 0.063 0.000 2.090 31 R HA -0.062 4.276 4.340 -0.002 0.000 0.228 31 R C 2.495 178.846 176.300 0.084 0.000 1.110 31 R CA 1.354 57.520 56.100 0.110 0.000 0.973 31 R CB -0.494 29.848 30.300 0.069 0.000 0.869 31 R HN 0.414 nan 8.270 nan 0.000 0.440 32 I N -1.212 119.345 120.570 -0.022 0.000 2.361 32 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 32 I C 1.468 177.377 176.117 -0.348 0.000 1.133 32 I CA 1.527 62.704 61.300 -0.205 0.000 1.413 32 I CB -0.431 37.436 38.000 -0.221 0.000 1.073 32 I HN 0.132 nan 8.210 nan 0.000 0.424 33 Q N 0.499 120.240 119.800 -0.098 0.000 2.172 33 Q HA -0.116 4.223 4.340 -0.002 0.000 0.200 33 Q C 2.190 178.277 176.000 0.144 0.000 0.964 33 Q CA 1.679 57.496 55.803 0.023 0.000 0.855 33 Q CB -0.191 28.598 28.738 0.085 0.000 0.918 33 Q HN 0.660 nan 8.270 nan 0.000 0.444 34 F N 1.411 121.352 119.950 -0.016 0.000 2.113 34 F HA -0.294 4.231 4.527 -0.002 0.000 0.297 34 F C 2.597 178.414 175.800 0.027 0.000 1.103 34 F CA 1.250 59.265 58.000 0.025 0.000 1.248 34 F CB 0.231 39.259 39.000 0.047 0.000 0.999 34 F HN 0.063 nan 8.300 nan 0.000 0.475 35 Q N 0.187 119.974 119.800 -0.022 0.000 2.061 35 Q HA -0.278 4.061 4.340 -0.002 0.000 0.204 35 Q C 1.875 177.855 176.000 -0.034 0.000 0.984 35 Q CA 2.385 58.117 55.803 -0.117 0.000 0.846 35 Q CB -0.677 28.033 28.738 -0.047 0.000 0.902 35 Q HN 0.618 nan 8.270 nan 0.000 0.421 36 H N -0.858 118.196 119.070 -0.026 0.000 2.387 36 H HA -0.081 4.473 4.556 -0.002 0.000 0.299 36 H C 2.218 177.527 175.328 -0.033 0.000 1.090 36 H CA 0.981 57.017 56.048 -0.020 0.000 1.332 36 H CB 0.038 29.809 29.762 0.016 0.000 1.386 36 H HN 0.496 nan 8.280 nan 0.000 0.516 37 S N 1.142 116.909 115.700 0.112 0.000 2.442 37 S HA -0.125 4.344 4.470 -0.002 0.000 0.236 37 S C 1.617 176.202 174.600 -0.026 0.000 1.007 37 S CA 0.985 59.224 58.200 0.065 0.000 0.965 37 S CB -0.094 63.187 63.200 0.134 0.000 0.773 37 S HN 0.382 nan 8.310 nan 0.000 0.504 38 K N 0.596 120.921 120.400 -0.125 0.000 2.444 38 K HA 0.265 4.584 4.320 -0.002 0.000 0.193 38 K C 1.194 177.709 176.600 -0.141 0.000 1.024 38 K CA 0.374 56.544 56.287 -0.196 0.000 1.077 38 K CB -0.157 32.123 32.500 -0.366 0.000 0.833 38 K HN 0.555 nan 8.250 nan 0.000 0.517 39 G N 2.724 111.487 108.800 -0.061 0.000 2.132 39 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.234 39 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.234 39 G C -0.242 174.663 174.900 0.009 0.000 0.989 39 G CA 0.321 45.407 45.100 -0.024 0.000 0.676 39 G HN 0.394 nan 8.290 nan 0.000 0.522 40 K N -0.265 120.138 120.400 0.004 0.000 2.281 40 K HA 0.862 5.180 4.320 -0.002 0.000 0.242 40 K C 0.126 176.788 176.600 0.103 0.000 0.971 40 K CA -1.177 55.145 56.287 0.058 0.000 0.834 40 K CB 2.058 34.564 32.500 0.009 0.000 1.181 40 K HN 0.134 nan 8.250 nan 0.000 0.435 41 L N 0.822 122.095 121.223 0.083 0.000 2.448 41 L HA 0.316 4.654 4.340 -0.002 0.000 0.258 41 L C 0.860 177.806 176.870 0.126 0.000 1.104 41 L CA -0.808 54.094 54.840 0.104 0.000 0.800 41 L CB 1.402 43.476 42.059 0.024 0.000 1.241 41 L HN 0.901 nan 8.230 nan 0.000 0.472 42 T N -2.484 112.156 114.554 0.144 0.000 2.824 42 T HA 0.401 4.750 4.350 -0.002 0.000 0.277 42 T C 1.043 175.762 174.700 0.032 0.000 0.975 42 T CA -0.156 61.991 62.100 0.079 0.000 0.966 42 T CB 1.351 70.259 68.868 0.068 0.000 1.054 42 T HN 0.615 nan 8.240 nan 0.000 0.533 43 A N 0.815 123.646 122.820 0.018 0.000 1.883 43 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 43 A C 2.548 180.092 177.584 -0.067 0.000 1.186 43 A CA 1.464 53.492 52.037 -0.014 0.000 0.624 43 A CB -0.820 18.177 19.000 -0.003 0.000 0.822 43 A HN 0.889 nan 8.150 nan 0.000 0.444 44 R N -0.527 119.934 120.500 -0.065 0.000 2.115 44 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 44 R C 2.093 178.331 176.300 -0.104 0.000 1.111 44 R CA 1.378 57.408 56.100 -0.118 0.000 0.976 44 R CB -0.254 29.979 30.300 -0.111 0.000 0.870 44 R HN 0.688 nan 8.270 nan 0.000 0.445 45 E N 0.355 120.525 120.200 -0.050 0.000 2.072 45 E HA -0.156 4.192 4.350 -0.002 0.000 0.191 45 E C 2.052 178.618 176.600 -0.056 0.000 0.985 45 E CA 0.955 57.331 56.400 -0.040 0.000 0.801 45 E CB 0.049 29.752 29.700 0.005 0.000 0.750 45 E HN 0.258 nan 8.360 nan 0.000 0.452 46 R N 0.450 120.915 120.500 -0.058 0.000 2.081 46 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 46 R C 2.418 178.666 176.300 -0.087 0.000 1.131 46 R CA 0.938 56.994 56.100 -0.073 0.000 0.960 46 R CB -0.241 30.018 30.300 -0.068 0.000 0.856 46 R HN 0.165 nan 8.270 nan 0.000 0.436 47 L N -0.076 121.082 121.223 -0.109 0.000 2.093 47 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 47 L C 2.589 179.476 176.870 0.027 0.000 1.085 47 L CA 1.056 55.845 54.840 -0.085 0.000 0.755 47 L CB -0.531 41.283 42.059 -0.407 0.000 0.904 47 L HN 0.264 nan 8.230 nan 0.000 0.435 48 A N -0.057 122.731 122.820 -0.053 0.000 1.969 48 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 48 A C 2.239 179.814 177.584 -0.014 0.000 1.169 48 A CA 1.223 53.244 52.037 -0.027 0.000 0.635 48 A CB -0.468 18.494 19.000 -0.064 0.000 0.810 48 A HN 0.354 nan 8.150 nan 0.000 0.445 49 L N -1.275 119.920 121.223 -0.046 0.000 2.095 49 L HA -0.086 4.252 4.340 -0.002 0.000 0.204 49 L C 2.490 179.298 176.870 -0.103 0.000 1.080 49 L CA 0.856 55.654 54.840 -0.070 0.000 0.759 49 L CB -0.363 41.647 42.059 -0.083 0.000 0.914 49 L HN 0.461 nan 8.230 nan 0.000 0.439 50 L N -0.694 120.444 121.223 -0.141 0.000 2.056 50 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 50 L C 0.444 177.050 176.870 -0.439 0.000 1.078 50 L CA 1.423 56.068 54.840 -0.325 0.000 0.749 50 L CB -0.220 41.563 42.059 -0.459 0.000 0.901 50 L HN -0.166 nan 8.230 nan 0.000 0.433 51 F N 0.514 120.416 119.950 -0.081 0.000 2.379 51 F HA 0.266 4.791 4.527 -0.002 0.000 0.332 51 F C 0.539 176.311 175.800 -0.047 0.000 1.096 51 F CA -1.305 56.670 58.000 -0.043 0.000 1.105 51 F CB 0.175 39.176 39.000 0.003 0.000 1.189 51 F HN -0.115 nan 8.300 nan 0.000 0.515 52 D N 2.944 123.422 120.400 0.129 0.000 2.531 52 D HA -0.036 4.602 4.640 -0.002 0.000 0.239 52 D C 0.300 176.632 176.300 0.054 0.000 1.144 52 D CA 0.844 54.878 54.000 0.056 0.000 0.869 52 D CB 0.163 40.990 40.800 0.044 0.000 1.160 52 D HN 0.516 nan 8.370 nan 0.000 0.484 53 D N 1.665 122.076 120.400 0.019 0.000 2.983 53 D HA -0.193 4.446 4.640 -0.002 0.000 0.225 53 D C 1.158 177.460 176.300 0.003 0.000 1.174 53 D CA 1.155 55.157 54.000 0.003 0.000 0.831 53 D CB -1.329 39.468 40.800 -0.004 0.000 1.104 53 D HN 0.838 nan 8.370 nan 0.000 0.421 54 G N 0.056 108.873 108.800 0.028 0.000 2.225 54 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.272 54 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.272 54 G C 0.308 175.208 174.900 -0.001 0.000 0.996 54 G CA 1.245 46.358 45.100 0.021 0.000 0.710 54 G HN 0.503 nan 8.290 nan 0.000 0.522 55 K N -0.839 119.565 120.400 0.006 0.000 2.298 55 K HA 0.620 4.938 4.320 -0.002 0.000 0.280 55 K C -0.739 175.799 176.600 -0.104 0.000 1.032 55 K CA -0.418 55.833 56.287 -0.061 0.000 0.958 55 K CB 0.963 33.420 32.500 -0.072 0.000 0.978 55 K HN 0.150 nan 8.250 nan 0.000 0.472 56 F N 1.796 121.483 119.950 -0.438 0.000 2.604 56 F HA 0.258 4.784 4.527 -0.002 0.000 0.316 56 F C -1.371 174.025 175.800 -0.673 0.000 1.136 56 F CA -0.956 56.631 58.000 -0.689 0.000 0.989 56 F CB 1.558 40.159 39.000 -0.664 0.000 1.258 56 F HN 0.463 nan 8.300 nan 0.000 0.451 57 N N 4.082 121.910 118.700 -1.452 0.000 2.462 57 N HA 0.230 4.969 4.740 -0.002 0.000 0.242 57 N C -1.181 173.489 175.510 -1.399 0.000 1.010 57 N CA -0.595 51.607 53.050 -1.413 0.000 0.939 57 N CB 1.221 38.406 38.487 -2.170 0.000 1.127 57 N HN 0.604 nan 8.380 nan 0.000 0.509 58 E N 3.106 122.881 120.200 -0.709 0.000 2.266 58 E HA 0.379 4.728 4.350 -0.002 0.000 0.277 58 E C -0.657 175.816 176.600 -0.212 0.000 1.018 58 E CA -0.785 55.388 56.400 -0.378 0.000 0.840 58 E CB 0.863 30.508 29.700 -0.092 0.000 1.082 58 E HN 0.578 nan 8.360 nan 0.000 0.395 59 I N 1.560 122.088 120.570 -0.069 0.000 2.530 59 I HA 0.374 4.542 4.170 -0.002 0.000 0.297 59 I C -0.114 176.020 176.117 0.029 0.000 1.011 59 I CA -1.032 60.285 61.300 0.029 0.000 1.107 59 I CB 1.370 39.458 38.000 0.146 0.000 1.285 59 I HN 0.796 nan 8.210 nan 0.000 0.436 60 M N 3.204 122.820 119.600 0.025 0.000 2.360 60 M HA -0.227 4.252 4.480 -0.002 0.000 0.202 60 M C 1.205 177.498 176.300 -0.012 0.000 0.390 60 M CA 0.951 56.272 55.300 0.035 0.000 0.470 60 M CB -1.713 30.926 32.600 0.065 0.000 1.637 60 M HN 1.029 nan 8.290 nan 0.000 0.885 61 T N -2.464 112.008 114.554 -0.136 0.000 2.699 61 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 61 T C 0.898 175.404 174.700 -0.323 0.000 1.036 61 T CA 1.954 63.866 62.100 -0.313 0.000 1.147 61 T CB -0.283 68.202 68.868 -0.639 0.000 0.862 61 T HN 0.531 nan 8.240 nan 0.000 0.446 62 F N 2.136 122.085 119.950 -0.002 0.000 2.749 62 F HA 0.626 5.152 4.527 -0.002 0.000 0.300 62 F C 1.660 177.579 175.800 0.197 0.000 1.103 62 F CA -1.242 56.785 58.000 0.045 0.000 1.342 62 F CB -0.720 38.200 39.000 -0.134 0.000 1.098 62 F HN 0.238 nan 8.300 nan 0.000 0.586 63 A N 1.266 124.240 122.820 0.257 0.000 2.580 63 A HA 0.335 4.653 4.320 -0.002 0.000 0.244 63 A C 0.734 178.442 177.584 0.206 0.000 1.045 63 A CA 0.762 52.918 52.037 0.198 0.000 0.761 63 A CB -0.600 18.476 19.000 0.127 0.000 0.962 63 A HN 0.330 nan 8.150 nan 0.000 0.512 64 T N -0.046 114.612 114.554 0.173 0.000 2.930 64 T HA 0.619 4.968 4.350 -0.002 0.000 0.290 64 T C 0.243 175.000 174.700 0.094 0.000 1.052 64 T CA -0.013 62.168 62.100 0.135 0.000 1.017 64 T CB 1.267 70.190 68.868 0.093 0.000 1.137 64 T HN 0.917 nan 8.240 nan 0.000 0.511 65 T N -0.134 114.471 114.554 0.086 0.000 2.906 65 T HA 0.166 4.515 4.350 -0.002 0.000 0.320 65 T C 1.030 175.758 174.700 0.045 0.000 1.088 65 T CA 0.060 62.201 62.100 0.068 0.000 1.120 65 T CB 0.400 69.311 68.868 0.073 0.000 1.000 65 T HN 0.706 nan 8.240 nan 0.000 0.550 66 R N 1.909 122.432 120.500 0.038 0.000 2.308 66 R HA 0.478 4.817 4.340 -0.002 0.000 0.202 66 R C 0.981 177.295 176.300 0.023 0.000 0.898 66 R CA 0.403 56.519 56.100 0.028 0.000 1.046 66 R CB -0.159 30.157 30.300 0.027 0.000 1.026 66 R HN 0.762 nan 8.270 nan 0.000 0.512 67 A N -0.273 122.565 122.820 0.031 0.000 2.507 67 A HA 0.154 4.473 4.320 -0.002 0.000 0.235 67 A C 0.981 178.581 177.584 0.027 0.000 1.070 67 A CA 0.867 52.925 52.037 0.036 0.000 0.768 67 A CB 0.211 19.243 19.000 0.053 0.000 1.011 67 A HN 0.460 nan 8.150 nan 0.000 0.502 68 T N -1.366 113.202 114.554 0.024 0.000 3.010 68 T HA 0.207 4.556 4.350 -0.002 0.000 0.252 68 T C 0.428 175.129 174.700 0.001 0.000 0.963 68 T CA 0.334 62.437 62.100 0.005 0.000 0.952 68 T CB -0.416 68.446 68.868 -0.011 0.000 1.182 68 T HN 0.680 nan 8.240 nan 0.000 0.495 69 E N 0.982 121.187 120.200 0.009 0.000 2.422 69 E HA 0.350 4.698 4.350 -0.002 0.000 0.260 69 E C -0.738 175.909 176.600 0.079 0.000 1.108 69 E CA -0.290 56.084 56.400 -0.043 0.000 0.943 69 E CB -0.036 29.646 29.700 -0.030 0.000 0.961 69 E HN 0.322 nan 8.360 nan 0.000 0.443 70 F N 1.038 120.991 119.950 0.004 0.000 3.027 70 F HA -0.243 4.283 4.527 -0.002 0.000 0.276 70 F C 1.275 177.077 175.800 0.004 0.000 0.967 70 F CA 1.084 59.088 58.000 0.007 0.000 0.929 70 F CB -1.982 37.025 39.000 0.012 0.000 0.873 70 F HN 0.825 nan 8.300 nan 0.000 0.787 71 G N -0.780 108.073 108.800 0.088 0.000 2.196 71 G HA2 -0.384 3.574 3.960 -0.002 0.000 0.268 71 G HA3 -0.384 3.574 3.960 -0.002 0.000 0.268 71 G C 1.096 176.023 174.900 0.045 0.000 0.975 71 G CA 0.379 45.511 45.100 0.055 0.000 0.648 71 G HN 0.585 nan 8.290 nan 0.000 0.538 72 L N 0.835 122.103 121.223 0.074 0.000 2.353 72 L HA -0.011 4.328 4.340 -0.002 0.000 0.220 72 L C 2.488 179.360 176.870 0.003 0.000 1.133 72 L CA 1.877 56.751 54.840 0.055 0.000 0.798 72 L CB -0.367 41.742 42.059 0.082 0.000 0.922 72 L HN 0.560 nan 8.230 nan 0.000 0.445 73 D N -1.154 119.240 120.400 -0.010 0.000 2.363 73 D HA -0.163 4.475 4.640 -0.002 0.000 0.220 73 D C 1.973 178.232 176.300 -0.067 0.000 0.994 73 D CA 0.391 54.370 54.000 -0.035 0.000 0.890 73 D CB 0.060 40.841 40.800 -0.031 0.000 0.906 73 D HN 0.090 nan 8.370 nan 0.000 0.530 74 K N 0.685 121.041 120.400 -0.073 0.000 2.225 74 K HA 0.038 4.356 4.320 -0.002 0.000 0.204 74 K C 0.501 176.978 176.600 -0.206 0.000 1.047 74 K CA 0.409 56.629 56.287 -0.113 0.000 0.970 74 K CB 0.071 32.526 32.500 -0.075 0.000 0.939 74 K HN 0.160 nan 8.250 nan 0.000 0.472 75 Q N 2.334 122.021 119.800 -0.187 0.000 3.004 75 Q HA 0.121 4.459 4.340 -0.002 0.000 0.256 75 Q C -0.674 175.086 176.000 -0.400 0.000 1.387 75 Q CA 0.135 55.717 55.803 -0.369 0.000 0.962 75 Q CB 0.145 28.878 28.738 -0.008 0.000 1.676 75 Q HN 0.033 nan 8.270 nan 0.000 0.568 76 R N 2.024 122.221 120.500 -0.505 0.000 2.423 76 R HA 0.255 4.594 4.340 -0.002 0.000 0.293 76 R C -0.955 175.105 176.300 -0.401 0.000 1.196 76 R CA -0.390 55.532 56.100 -0.297 0.000 1.262 76 R CB 0.425 30.606 30.300 -0.199 0.000 1.116 76 R HN 0.257 nan 8.270 nan 0.000 0.566 77 F N 1.042 120.928 119.950 -0.108 0.000 2.389 77 F HA 0.250 4.776 4.527 -0.002 0.000 0.337 77 F C 0.770 176.536 175.800 -0.058 0.000 1.112 77 F CA -0.746 57.185 58.000 -0.114 0.000 1.192 77 F CB 0.315 39.301 39.000 -0.022 0.000 1.185 77 F HN 0.248 nan 8.300 nan 0.000 0.552 78 Y N 0.623 121.073 120.300 0.250 0.000 2.526 78 Y HA 0.340 4.889 4.550 -0.002 0.000 0.330 78 Y C 1.298 177.290 175.900 0.153 0.000 1.156 78 Y CA 0.658 58.888 58.100 0.215 0.000 1.419 78 Y CB 0.577 39.201 38.460 0.273 0.000 1.250 78 Y HN 0.893 nan 8.280 nan 0.000 0.540 79 G N 2.245 111.218 108.800 0.289 0.000 2.217 79 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.246 79 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.246 79 G C 0.377 175.335 174.900 0.097 0.000 0.990 79 G CA 0.198 45.382 45.100 0.140 0.000 0.627 79 G HN 0.816 nan 8.290 nan 0.000 0.522 80 D N -1.259 119.232 120.400 0.152 0.000 2.811 80 D HA 0.118 4.757 4.640 -0.002 0.000 0.231 80 D C 1.865 178.224 176.300 0.099 0.000 1.157 80 D CA 3.275 57.363 54.000 0.146 0.000 0.716 80 D CB -1.245 39.642 40.800 0.144 0.000 1.077 80 D HN 2.197 nan 8.370 nan 0.000 0.428 81 G N -2.584 106.226 108.800 0.016 0.000 2.175 81 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.244 81 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.244 81 G C 0.191 174.973 174.900 -0.197 0.000 0.982 81 G CA 0.311 45.394 45.100 -0.029 0.000 0.641 81 G HN 1.288 nan 8.290 nan 0.000 0.527 82 V N 0.162 119.889 119.914 -0.312 0.000 2.851 82 V HA 0.673 4.792 4.120 -0.002 0.000 0.307 82 V C -0.597 175.436 176.094 -0.102 0.000 1.129 82 V CA -0.583 61.521 62.300 -0.327 0.000 0.932 82 V CB 2.303 33.649 31.823 -0.795 0.000 1.024 82 V HN 0.604 nan 8.190 nan 0.000 0.426 83 V N 5.838 125.750 119.914 -0.004 0.000 2.370 83 V HA 0.686 4.805 4.120 -0.002 0.000 0.279 83 V C 0.321 176.517 176.094 0.170 0.000 1.029 83 V CA 0.088 62.422 62.300 0.056 0.000 0.870 83 V CB 1.569 33.389 31.823 -0.006 0.000 0.984 83 V HN 1.052 nan 8.190 nan 0.000 0.451 84 T N 1.506 116.202 114.554 0.236 0.000 2.876 84 T HA 0.952 5.301 4.350 -0.002 0.000 0.289 84 T C -0.066 174.819 174.700 0.308 0.000 1.014 84 T CA -0.025 62.275 62.100 0.333 0.000 0.986 84 T CB 2.154 71.166 68.868 0.239 0.000 1.021 84 T HN 1.278 nan 8.240 nan 0.000 0.458 85 G N 0.790 109.749 108.800 0.264 0.000 2.360 85 G HA2 0.492 4.450 3.960 -0.002 0.000 0.276 85 G HA3 0.492 4.450 3.960 -0.002 0.000 0.276 85 G C -2.233 172.270 174.900 -0.661 0.000 1.256 85 G CA -0.383 44.474 45.100 -0.405 0.000 0.890 85 G HN 1.289 nan 8.290 nan 0.000 0.486 86 W N -0.711 119.692 121.300 -1.496 0.000 3.047 86 W HA 0.899 5.559 4.660 -0.001 0.000 0.341 86 W C 0.076 175.959 176.519 -1.060 0.000 1.225 86 W CA -0.659 55.917 57.345 -1.283 0.000 1.150 86 W CB 1.295 29.652 29.460 -1.839 0.000 1.470 86 W HN 1.660 nan 8.180 nan 0.000 0.578 87 G N 0.545 109.142 108.800 -0.339 0.000 2.490 87 G HA2 0.514 4.473 3.960 -0.002 0.000 0.308 87 G HA3 0.514 4.473 3.960 -0.002 0.000 0.308 87 G C -2.031 173.072 174.900 0.338 0.000 1.286 87 G CA -1.378 43.620 45.100 -0.171 0.000 0.825 87 G HN 0.509 nan 8.290 nan 0.000 0.479 88 K N -0.478 120.133 120.400 0.351 0.000 2.259 88 K HA 0.641 4.960 4.320 -0.002 0.000 0.252 88 K C -0.935 175.780 176.600 0.192 0.000 0.936 88 K CA -0.882 55.551 56.287 0.245 0.000 0.810 88 K CB 2.724 35.305 32.500 0.135 0.000 1.143 88 K HN 0.772 nan 8.250 nan 0.000 0.427 89 V N 0.346 120.288 119.914 0.046 0.000 2.443 89 V HA 0.349 4.468 4.120 -0.002 0.000 0.293 89 V C -0.848 175.211 176.094 -0.057 0.000 1.021 89 V CA -0.531 61.720 62.300 -0.081 0.000 0.848 89 V CB 1.195 32.874 31.823 -0.239 0.000 0.998 89 V HN 0.868 nan 8.190 nan 0.000 0.424 90 D N 4.172 124.541 120.400 -0.052 0.000 2.800 90 D HA -0.158 4.480 4.640 -0.002 0.000 0.232 90 D C 1.270 177.556 176.300 -0.023 0.000 1.137 90 D CA 2.022 55.992 54.000 -0.050 0.000 0.718 90 D CB -1.357 39.395 40.800 -0.080 0.000 1.084 90 D HN 2.039 nan 8.370 nan 0.000 0.432 91 G N -0.597 108.204 108.800 0.002 0.000 2.184 91 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.264 91 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.264 91 G C 0.334 175.253 174.900 0.033 0.000 0.975 91 G CA 0.642 45.753 45.100 0.018 0.000 0.642 91 G HN 0.552 nan 8.290 nan 0.000 0.536 92 R N 0.155 120.675 120.500 0.034 0.000 2.604 92 R HA 0.583 4.922 4.340 -0.002 0.000 0.287 92 R C -0.206 176.150 176.300 0.092 0.000 0.970 92 R CA -0.478 55.652 56.100 0.049 0.000 0.946 92 R CB 1.109 31.424 30.300 0.026 0.000 1.127 92 R HN 0.101 nan 8.270 nan 0.000 0.473 93 T N 1.996 116.616 114.554 0.110 0.000 2.834 93 T HA 0.244 4.592 4.350 -0.002 0.000 0.298 93 T C -0.283 174.533 174.700 0.194 0.000 0.966 93 T CA -0.064 62.132 62.100 0.160 0.000 1.141 93 T CB 0.517 69.462 68.868 0.129 0.000 0.905 93 T HN 0.137 nan 8.240 nan 0.000 0.535 94 V N 4.171 124.241 119.914 0.260 0.000 2.760 94 V HA 0.516 4.634 4.120 -0.002 0.000 0.309 94 V C -0.802 175.519 176.094 0.380 0.000 1.077 94 V CA -0.996 61.485 62.300 0.302 0.000 0.910 94 V CB 1.927 33.868 31.823 0.197 0.000 1.008 94 V HN 0.742 nan 8.190 nan 0.000 0.424 95 F N 2.300 122.407 119.950 0.261 0.000 2.440 95 F HA 0.893 5.419 4.527 -0.002 0.000 0.328 95 F C 0.532 176.503 175.800 0.285 0.000 1.070 95 F CA 0.013 58.176 58.000 0.273 0.000 1.011 95 F CB 1.996 41.068 39.000 0.120 0.000 1.226 95 F HN 0.670 nan 8.300 nan 0.000 0.491 96 A N 1.859 124.986 122.820 0.511 0.000 2.597 96 A HA 0.661 4.979 4.320 -0.002 0.000 0.292 96 A C -2.174 175.638 177.584 0.381 0.000 1.057 96 A CA -0.701 51.553 52.037 0.361 0.000 0.674 96 A CB 0.944 20.207 19.000 0.438 0.000 1.278 96 A HN 0.812 nan 8.150 nan 0.000 0.416 97 Y N -1.263 119.149 120.300 0.186 0.000 2.545 97 Y HA 0.888 5.436 4.550 -0.002 0.000 0.348 97 Y C -0.330 175.609 175.900 0.064 0.000 1.002 97 Y CA -0.934 57.245 58.100 0.132 0.000 1.039 97 Y CB 1.958 40.495 38.460 0.129 0.000 1.271 97 Y HN 1.413 nan 8.280 nan 0.000 0.467 98 A N 3.182 126.120 122.820 0.198 0.000 2.385 98 A HA 0.436 4.755 4.320 -0.002 0.000 0.290 98 A C -1.300 176.368 177.584 0.141 0.000 1.094 98 A CA -0.920 51.170 52.037 0.088 0.000 0.729 98 A CB 1.038 20.009 19.000 -0.049 0.000 1.194 98 A HN 0.840 nan 8.150 nan 0.000 0.442 99 Q N 1.155 121.081 119.800 0.210 0.000 2.327 99 Q HA 0.257 4.596 4.340 -0.002 0.000 0.254 99 Q C -0.928 175.145 176.000 0.122 0.000 0.952 99 Q CA -0.254 55.654 55.803 0.175 0.000 0.884 99 Q CB 1.461 30.378 28.738 0.297 0.000 1.224 99 Q HN 0.641 nan 8.270 nan 0.000 0.422 100 D N 1.938 122.385 120.400 0.079 0.000 2.443 100 D HA 0.052 4.691 4.640 -0.002 0.000 0.221 100 D C -0.218 176.123 176.300 0.068 0.000 1.097 100 D CA -0.470 53.566 54.000 0.059 0.000 0.865 100 D CB 0.333 41.132 40.800 -0.001 0.000 1.034 100 D HN 0.477 nan 8.370 nan 0.000 0.511 101 F N 2.624 122.559 119.950 -0.025 0.000 2.307 101 F HA -0.183 4.342 4.527 -0.002 0.000 0.301 101 F C 2.327 178.092 175.800 -0.058 0.000 1.076 101 F CA 1.803 59.781 58.000 -0.038 0.000 1.383 101 F CB -0.026 38.943 39.000 -0.052 0.000 1.055 101 F HN 0.421 nan 8.300 nan 0.000 0.526 102 T N -2.527 112.013 114.554 -0.023 0.000 3.113 102 T HA 0.035 4.383 4.350 -0.002 0.000 0.263 102 T C 0.590 175.106 174.700 -0.307 0.000 1.143 102 T CA 0.546 62.584 62.100 -0.104 0.000 1.090 102 T CB -0.793 68.055 68.868 -0.032 0.000 0.922 102 T HN -0.085 nan 8.240 nan 0.000 0.521 103 V N 2.903 122.582 119.914 -0.392 0.000 2.275 103 V HA 0.387 4.506 4.120 -0.002 0.000 0.272 103 V C 0.344 176.146 176.094 -0.488 0.000 1.028 103 V CA -0.981 60.904 62.300 -0.692 0.000 0.810 103 V CB 0.352 31.831 31.823 -0.572 0.000 1.043 103 V HN 0.563 nan 8.190 nan 0.000 0.453 104 L N 4.586 125.536 121.223 -0.455 0.000 3.660 104 L HA -0.241 4.098 4.340 -0.002 0.000 0.440 104 L C 1.425 178.110 176.870 -0.309 0.000 1.262 104 L CA 0.591 55.278 54.840 -0.254 0.000 0.837 104 L CB -1.640 40.350 42.059 -0.114 0.000 1.689 104 L HN 1.019 nan 8.230 nan 0.000 0.890 105 G N -0.762 107.699 108.800 -0.565 0.000 2.258 105 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.274 105 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.274 105 G C 1.185 175.805 174.900 -0.466 0.000 1.021 105 G CA 0.732 45.275 45.100 -0.928 0.000 0.798 105 G HN 1.945 nan 8.290 nan 0.000 0.507 106 G N -1.275 107.365 108.800 -0.267 0.000 2.212 106 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.267 106 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.267 106 G C 0.995 175.914 174.900 0.033 0.000 1.002 106 G CA 1.491 46.608 45.100 0.027 0.000 0.729 106 G HN 2.441 nan 8.290 nan 0.000 0.517 107 S N -1.268 114.389 115.700 -0.071 0.000 2.560 107 S HA 0.335 4.804 4.470 -0.002 0.000 0.276 107 S C 0.493 174.912 174.600 -0.302 0.000 1.350 107 S CA -0.116 58.020 58.200 -0.107 0.000 1.024 107 S CB 1.589 64.738 63.200 -0.086 0.000 0.864 107 S HN 1.096 nan 8.310 nan 0.000 0.536 108 L N 2.865 123.846 121.223 -0.403 0.000 2.356 108 L HA 0.487 4.826 4.340 -0.002 0.000 0.282 108 L C 0.799 177.376 176.870 -0.488 0.000 1.132 108 L CA 0.193 54.580 54.840 -0.755 0.000 0.923 108 L CB -0.569 40.925 42.059 -0.942 0.000 1.278 108 L HN 0.951 nan 8.230 nan 0.000 0.436 109 G N 2.115 110.709 108.800 -0.344 0.000 2.562 109 G HA2 0.102 4.061 3.960 -0.002 0.000 0.275 109 G HA3 0.102 4.061 3.960 -0.002 0.000 0.275 109 G C 0.467 175.294 174.900 -0.121 0.000 1.196 109 G CA -0.170 44.850 45.100 -0.134 0.000 0.908 109 G HN 0.715 nan 8.290 nan 0.000 0.524 110 E N -0.639 119.522 120.200 -0.064 0.000 2.031 110 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 110 E C 2.336 178.931 176.600 -0.008 0.000 0.994 110 E CA 1.824 58.193 56.400 -0.052 0.000 0.800 110 E CB -0.223 29.463 29.700 -0.023 0.000 0.752 110 E HN 0.462 nan 8.360 nan 0.000 0.447 111 T N -0.443 114.131 114.554 0.034 0.000 2.720 111 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 111 T C 1.608 176.363 174.700 0.093 0.000 1.037 111 T CA 1.691 63.828 62.100 0.062 0.000 1.144 111 T CB -0.577 68.338 68.868 0.079 0.000 0.864 111 T HN 0.452 nan 8.240 nan 0.000 0.444 112 H N 0.760 119.812 119.070 -0.030 0.000 2.352 112 H HA -0.025 4.530 4.556 -0.002 0.000 0.299 112 H C 2.326 177.598 175.328 -0.095 0.000 1.097 112 H CA 1.238 57.257 56.048 -0.049 0.000 1.311 112 H CB -0.167 29.555 29.762 -0.066 0.000 1.377 112 H HN 0.352 nan 8.280 nan 0.000 0.504 113 A N 0.747 123.610 122.820 0.072 0.000 1.930 113 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 113 A C 2.098 179.679 177.584 -0.006 0.000 1.175 113 A CA 1.472 53.483 52.037 -0.043 0.000 0.627 113 A CB -0.294 18.593 19.000 -0.189 0.000 0.815 113 A HN 0.543 nan 8.150 nan 0.000 0.443 114 N N -0.037 118.669 118.700 0.011 0.000 2.453 114 N HA -0.068 4.670 4.740 -0.002 0.000 0.183 114 N C 1.427 176.967 175.510 0.050 0.000 1.041 114 N CA 1.016 54.081 53.050 0.025 0.000 0.900 114 N CB -0.173 38.329 38.487 0.025 0.000 0.961 114 N HN 0.580 nan 8.380 nan 0.000 0.443 115 K N 0.363 120.795 120.400 0.052 0.000 2.116 115 K HA 0.158 4.476 4.320 -0.002 0.000 0.203 115 K C 1.908 178.557 176.600 0.083 0.000 1.052 115 K CA 0.455 56.780 56.287 0.064 0.000 0.952 115 K CB 0.176 32.698 32.500 0.037 0.000 0.729 115 K HN 0.110 nan 8.250 nan 0.000 0.446 116 I N 0.647 121.243 120.570 0.043 0.000 2.252 116 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 116 I C 2.143 178.385 176.117 0.208 0.000 1.102 116 I CA 0.893 62.222 61.300 0.047 0.000 1.385 116 I CB -0.132 37.768 38.000 -0.167 0.000 1.064 116 I HN -0.077 nan 8.210 nan 0.000 0.414 117 V N 0.886 120.886 119.914 0.142 0.000 2.307 117 V HA -0.269 3.850 4.120 -0.002 0.000 0.245 117 V C 2.646 178.833 176.094 0.155 0.000 1.045 117 V CA 1.828 64.221 62.300 0.155 0.000 1.024 117 V CB -0.651 31.208 31.823 0.061 0.000 0.651 117 V HN 0.369 nan 8.190 nan 0.000 0.449 118 R N 1.046 121.615 120.500 0.115 0.000 2.105 118 R HA -0.114 4.225 4.340 -0.002 0.000 0.239 118 R C 2.097 178.458 176.300 0.102 0.000 1.135 118 R CA 1.946 58.104 56.100 0.096 0.000 0.967 118 R CB -0.951 29.405 30.300 0.094 0.000 0.861 118 R HN 0.463 nan 8.270 nan 0.000 0.442 119 A N -0.897 122.013 122.820 0.151 0.000 1.898 119 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 119 A C 2.048 179.590 177.584 -0.070 0.000 1.181 119 A CA 1.387 53.517 52.037 0.155 0.000 0.620 119 A CB -0.844 18.317 19.000 0.270 0.000 0.819 119 A HN 0.456 nan 8.150 nan 0.000 0.442 120 Y N 0.475 120.790 120.300 0.025 0.000 2.242 120 Y HA -0.151 4.397 4.550 -0.003 0.000 0.291 120 Y C 2.487 178.324 175.900 -0.105 0.000 1.137 120 Y CA 1.769 59.859 58.100 -0.018 0.000 1.181 120 Y CB -0.196 38.301 38.460 0.062 0.000 0.989 120 Y HN 0.466 nan 8.280 nan 0.000 0.527 121 E N -0.232 120.011 120.200 0.071 0.000 2.077 121 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 121 E C 2.162 178.690 176.600 -0.120 0.000 0.989 121 E CA 1.239 57.637 56.400 -0.004 0.000 0.800 121 E CB -0.346 29.361 29.700 0.012 0.000 0.746 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 L N 0.567 121.653 121.223 -0.228 0.000 2.056 122 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 122 L C 2.564 179.037 176.870 -0.662 0.000 1.078 122 L CA 0.979 55.589 54.840 -0.383 0.000 0.749 122 L CB -0.368 41.487 42.059 -0.340 0.000 0.901 122 L HN 0.148 nan 8.230 nan 0.000 0.433 123 A N -0.046 122.187 122.820 -0.979 0.000 1.930 123 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 123 A C 2.224 179.653 177.584 -0.259 0.000 1.175 123 A CA 1.645 53.194 52.037 -0.812 0.000 0.627 123 A CB -0.623 17.990 19.000 -0.645 0.000 0.815 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 L N -0.930 120.208 121.223 -0.141 0.000 2.109 124 L HA -0.018 4.321 4.340 -0.002 0.000 0.207 124 L C 2.149 178.994 176.870 -0.043 0.000 1.086 124 L CA 2.009 56.834 54.840 -0.024 0.000 0.760 124 L CB -0.250 41.830 42.059 0.036 0.000 0.910 124 L HN 0.237 nan 8.230 nan 0.000 0.437 125 K N -1.000 119.351 120.400 -0.082 0.000 2.211 125 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 125 K C 1.643 178.205 176.600 -0.063 0.000 1.050 125 K CA 1.137 57.385 56.287 -0.065 0.000 0.945 125 K CB 0.181 32.635 32.500 -0.076 0.000 0.732 125 K HN 0.246 nan 8.250 nan 0.000 0.451 126 V N -0.387 119.474 119.914 -0.088 0.000 3.578 126 V HA 0.143 4.261 4.120 -0.002 0.000 0.290 126 V C 0.468 176.556 176.094 -0.011 0.000 1.376 126 V CA 0.679 62.946 62.300 -0.056 0.000 1.083 126 V CB 0.626 32.405 31.823 -0.073 0.000 0.911 126 V HN 0.548 nan 8.190 nan 0.000 0.433 127 G N 1.127 109.926 108.800 -0.001 0.000 2.225 127 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.264 127 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.264 127 G C 0.083 175.029 174.900 0.077 0.000 1.060 127 G CA 0.372 45.499 45.100 0.044 0.000 0.833 127 G HN 1.127 nan 8.290 nan 0.000 0.498 128 A N -0.194 122.678 122.820 0.086 0.000 2.340 128 A HA 0.954 5.273 4.320 -0.002 0.000 0.331 128 A C -2.030 175.653 177.584 0.165 0.000 1.140 128 A CA -1.723 50.413 52.037 0.165 0.000 0.801 128 A CB 1.765 20.963 19.000 0.330 0.000 1.234 128 A HN 0.134 nan 8.150 nan 0.000 0.469 129 P HA 0.355 nan 4.420 nan 0.000 0.272 129 P C -0.860 176.541 177.300 0.167 0.000 1.240 129 P CA -0.202 62.978 63.100 0.134 0.000 0.791 129 P CB 0.713 32.460 31.700 0.078 0.000 0.978 130 V N 1.794 121.780 119.914 0.121 0.000 2.531 130 V HA 0.300 4.419 4.120 -0.002 0.000 0.301 130 V C -0.276 175.845 176.094 0.045 0.000 1.034 130 V CA -0.592 61.745 62.300 0.062 0.000 0.865 130 V CB 2.205 33.919 31.823 -0.182 0.000 0.995 130 V HN 0.178 nan 8.190 nan 0.000 0.424 131 V N 3.543 123.466 119.914 0.014 0.000 2.384 131 V HA 0.705 4.824 4.120 -0.002 0.000 0.287 131 V C 0.632 176.585 176.094 -0.236 0.000 1.020 131 V CA -0.325 61.935 62.300 -0.066 0.000 0.850 131 V CB 1.863 33.637 31.823 -0.081 0.000 0.987 131 V HN 0.960 nan 8.190 nan 0.000 0.436 132 G N 5.215 113.829 108.800 -0.310 0.000 2.468 132 G HA2 0.592 4.551 3.960 -0.002 0.000 0.320 132 G HA3 0.592 4.551 3.960 -0.002 0.000 0.320 132 G C -0.378 174.259 174.900 -0.438 0.000 1.137 132 G CA -0.451 44.182 45.100 -0.779 0.000 0.984 132 G HN 0.705 nan 8.290 nan 0.000 0.462 133 I N 2.587 122.907 120.570 -0.416 0.000 2.260 133 I HA 0.068 4.236 4.170 -0.002 0.000 0.297 133 I C -0.221 175.882 176.117 -0.023 0.000 1.143 133 I CA -0.684 60.521 61.300 -0.159 0.000 1.271 133 I CB -0.073 37.855 38.000 -0.120 0.000 1.461 133 I HN 0.252 nan 8.210 nan 0.000 0.530 134 N N 4.559 123.286 118.700 0.044 0.000 2.530 134 N HA 0.261 5.000 4.740 -0.002 0.000 0.273 134 N C -0.335 175.239 175.510 0.106 0.000 1.173 134 N CA 0.096 53.245 53.050 0.165 0.000 0.967 134 N CB 0.648 39.236 38.487 0.168 0.000 1.109 134 N HN 0.421 nan 8.380 nan 0.000 0.453 135 D N 0.109 120.598 120.400 0.148 0.000 2.881 135 D HA 0.127 4.766 4.640 -0.002 0.000 0.238 135 D C -1.645 174.782 176.300 0.210 0.000 1.368 135 D CA -0.285 53.780 54.000 0.109 0.000 0.871 135 D CB -0.274 40.584 40.800 0.097 0.000 1.516 135 D HN 0.435 nan 8.370 nan 0.000 0.544 136 S N -0.617 115.184 115.700 0.169 0.000 2.537 136 S HA 0.650 5.118 4.470 -0.002 0.000 0.270 136 S C 1.048 175.724 174.600 0.127 0.000 1.142 136 S CA -0.312 58.010 58.200 0.203 0.000 0.870 136 S CB 1.439 64.737 63.200 0.163 0.000 1.112 136 S HN 0.135 nan 8.310 nan 0.000 0.466 137 G N 0.471 109.365 108.800 0.156 0.000 2.650 137 G HA2 0.508 4.466 3.960 -0.002 0.000 0.214 137 G HA3 0.508 4.466 3.960 -0.002 0.000 0.214 137 G C 0.885 175.830 174.900 0.076 0.000 1.136 137 G CA 0.390 45.549 45.100 0.099 0.000 0.789 137 G HN 1.770 nan 8.290 nan 0.000 0.536 138 G N -1.128 107.734 108.800 0.103 0.000 2.260 138 G HA2 0.484 4.443 3.960 -0.002 0.000 0.250 138 G HA3 0.484 4.443 3.960 -0.002 0.000 0.250 138 G C -0.222 174.798 174.900 0.200 0.000 1.340 138 G CA -0.187 45.013 45.100 0.166 0.000 1.056 138 G HN 1.057 nan 8.290 nan 0.000 0.471 139 A N -0.117 122.863 122.820 0.266 0.000 2.483 139 A HA 0.583 4.902 4.320 -0.002 0.000 0.238 139 A C 0.887 178.493 177.584 0.036 0.000 1.070 139 A CA 0.896 53.055 52.037 0.204 0.000 0.770 139 A CB 0.137 19.284 19.000 0.245 0.000 1.008 139 A HN 1.036 nan 8.150 nan 0.000 0.497 140 R N 3.116 123.591 120.500 -0.041 0.000 2.419 140 R HA 0.195 4.534 4.340 -0.002 0.000 0.305 140 R C 0.530 176.808 176.300 -0.037 0.000 1.242 140 R CA -0.657 55.413 56.100 -0.050 0.000 1.105 140 R CB -0.250 30.009 30.300 -0.069 0.000 1.116 140 R HN 0.726 nan 8.270 nan 0.000 0.523 141 I N 2.988 123.531 120.570 -0.045 0.000 2.229 141 I HA -0.351 3.818 4.170 -0.002 0.000 0.250 141 I C 1.533 177.571 176.117 -0.131 0.000 1.096 141 I CA 1.578 62.830 61.300 -0.081 0.000 1.358 141 I CB -0.883 37.045 38.000 -0.120 0.000 1.047 141 I HN 0.645 nan 8.210 nan 0.000 0.422 142 Q N 0.486 120.209 119.800 -0.127 0.000 2.291 142 Q HA -0.122 4.217 4.340 -0.002 0.000 0.205 142 Q C 1.627 177.674 176.000 0.078 0.000 0.970 142 Q CA 0.881 56.639 55.803 -0.074 0.000 0.876 142 Q CB -0.201 28.551 28.738 0.022 0.000 0.935 142 Q HN 0.572 nan 8.270 nan 0.000 0.455 143 E N -0.252 119.967 120.200 0.033 0.000 2.476 143 E HA 0.175 4.524 4.350 -0.002 0.000 0.196 143 E C 0.795 177.419 176.600 0.040 0.000 1.029 143 E CA 0.053 56.480 56.400 0.045 0.000 0.896 143 E CB 0.271 29.978 29.700 0.011 0.000 1.012 143 E HN 0.370 nan 8.360 nan 0.000 0.475 144 G N 2.057 110.880 108.800 0.039 0.000 2.602 144 G HA2 -0.468 3.490 3.960 -0.002 0.000 0.317 144 G HA3 -0.468 3.490 3.960 -0.002 0.000 0.317 144 G C 1.130 176.053 174.900 0.038 0.000 1.327 144 G CA 0.563 45.690 45.100 0.044 0.000 0.971 144 G HN 0.399 nan 8.290 nan 0.000 0.540 145 A N -1.744 121.101 122.820 0.043 0.000 2.076 145 A HA 0.128 4.446 4.320 -0.002 0.000 0.220 145 A C 2.528 180.126 177.584 0.024 0.000 1.160 145 A CA 2.423 54.483 52.037 0.039 0.000 0.653 145 A CB -0.284 18.739 19.000 0.039 0.000 0.801 145 A HN 0.967 nan 8.150 nan 0.000 0.455 146 L N -0.651 120.582 121.223 0.015 0.000 2.201 146 L HA -0.071 4.267 4.340 -0.002 0.000 0.212 146 L C 2.748 179.597 176.870 -0.035 0.000 1.105 146 L CA 2.013 56.850 54.840 -0.004 0.000 0.775 146 L CB -0.822 41.238 42.059 0.002 0.000 0.913 146 L HN 0.440 nan 8.230 nan 0.000 0.440 147 S N -1.250 114.428 115.700 -0.035 0.000 2.387 147 S HA -0.063 4.406 4.470 -0.002 0.000 0.226 147 S C 2.003 176.559 174.600 -0.073 0.000 1.026 147 S CA 0.728 58.870 58.200 -0.098 0.000 0.972 147 S CB -0.047 63.113 63.200 -0.067 0.000 0.814 147 S HN 0.377 nan 8.310 nan 0.000 0.477 148 L N 0.971 122.222 121.223 0.047 0.000 2.027 148 L HA -0.061 4.278 4.340 -0.002 0.000 0.206 148 L C 2.747 179.639 176.870 0.037 0.000 1.074 148 L CA 1.721 56.639 54.840 0.130 0.000 0.745 148 L CB -0.757 41.371 42.059 0.114 0.000 0.898 148 L HN 0.331 nan 8.230 nan 0.000 0.433 149 E N 0.819 121.017 120.200 -0.004 0.000 2.097 149 E HA -0.197 4.151 4.350 -0.002 0.000 0.196 149 E C 2.095 178.643 176.600 -0.087 0.000 1.000 149 E CA 1.604 57.985 56.400 -0.030 0.000 0.804 149 E CB -0.438 29.249 29.700 -0.021 0.000 0.740 149 E HN 0.379 nan 8.360 nan 0.000 0.454 150 G N -1.114 107.607 108.800 -0.131 0.000 2.442 150 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.219 150 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.219 150 G C 1.414 176.130 174.900 -0.306 0.000 1.141 150 G CA 1.018 45.992 45.100 -0.209 0.000 0.763 150 G HN 0.373 nan 8.290 nan 0.000 0.554 151 Y N 0.901 120.998 120.300 -0.340 0.000 2.145 151 Y HA -0.074 4.475 4.550 -0.002 0.000 0.286 151 Y C 3.152 178.387 175.900 -1.109 0.000 1.145 151 Y CA 0.752 58.424 58.100 -0.714 0.000 1.148 151 Y CB -0.293 37.811 38.460 -0.592 0.000 0.981 151 Y HN 0.249 nan 8.280 nan 0.000 0.507 152 G N -0.370 108.159 108.800 -0.451 0.000 2.469 152 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.219 152 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.219 152 G C 1.821 176.616 174.900 -0.174 0.000 1.150 152 G CA 1.051 46.001 45.100 -0.251 0.000 0.763 152 G HN 0.492 nan 8.290 nan 0.000 0.561 153 A N -0.066 122.656 122.820 -0.163 0.000 1.933 153 A HA 0.096 4.415 4.320 -0.002 0.000 0.218 153 A C 2.615 180.143 177.584 -0.095 0.000 1.175 153 A CA 1.858 53.839 52.037 -0.095 0.000 0.628 153 A CB -0.515 18.439 19.000 -0.077 0.000 0.814 153 A HN 0.276 nan 8.150 nan 0.000 0.444 154 V N -0.735 119.083 119.914 -0.162 0.000 2.307 154 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 154 V C 2.329 178.438 176.094 0.024 0.000 1.045 154 V CA 1.812 64.062 62.300 -0.084 0.000 1.024 154 V CB -1.066 30.730 31.823 -0.045 0.000 0.651 154 V HN 0.534 nan 8.190 nan 0.000 0.449 155 F N 0.877 120.831 119.950 0.006 0.000 2.154 155 F HA -0.171 4.354 4.527 -0.002 0.000 0.301 155 F C 2.354 178.117 175.800 -0.061 0.000 1.087 155 F CA 1.475 59.464 58.000 -0.019 0.000 1.274 155 F CB -1.089 37.913 39.000 0.004 0.000 1.009 155 F HN 0.148 nan 8.300 nan 0.000 0.485 156 K N -0.410 120.060 120.400 0.116 0.000 2.057 156 K HA -0.171 4.147 4.320 -0.002 0.000 0.207 156 K C 2.141 178.733 176.600 -0.014 0.000 1.049 156 K CA 1.187 57.499 56.287 0.042 0.000 0.931 156 K CB -0.029 32.483 32.500 0.020 0.000 0.714 156 K HN 0.043 nan 8.250 nan 0.000 0.440 157 M N 0.921 120.479 119.600 -0.071 0.000 2.117 157 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 157 M C 1.595 177.751 176.300 -0.241 0.000 1.065 157 M CA 1.712 56.917 55.300 -0.158 0.000 1.114 157 M CB -1.431 31.024 32.600 -0.241 0.000 1.361 157 M HN 0.234 nan 8.290 nan 0.000 0.408 158 N N -0.105 118.432 118.700 -0.273 0.000 2.104 158 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 158 N C 1.738 177.224 175.510 -0.041 0.000 1.024 158 N CA 1.305 54.247 53.050 -0.179 0.000 0.853 158 N CB -0.155 38.305 38.487 -0.045 0.000 1.008 158 N HN 0.095 nan 8.380 nan 0.000 0.424 159 V N 1.043 120.945 119.914 -0.021 0.000 2.307 159 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 159 V C 2.154 178.248 176.094 0.001 0.000 1.045 159 V CA 1.563 63.859 62.300 -0.007 0.000 1.024 159 V CB -0.447 31.371 31.823 -0.009 0.000 0.651 159 V HN 0.335 nan 8.190 nan 0.000 0.449 160 M N 0.040 119.639 119.600 -0.002 0.000 2.159 160 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 160 M C 2.192 178.511 176.300 0.031 0.000 1.063 160 M CA 2.086 57.393 55.300 0.011 0.000 1.110 160 M CB -0.467 32.139 32.600 0.010 0.000 1.374 160 M HN 0.384 nan 8.290 nan 0.000 0.411 161 A N -0.985 121.864 122.820 0.048 0.000 2.119 161 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 161 A C 1.335 179.003 177.584 0.140 0.000 1.152 161 A CA 0.304 52.410 52.037 0.115 0.000 0.708 161 A CB -0.408 18.706 19.000 0.190 0.000 0.805 161 A HN 0.342 nan 8.150 nan 0.000 0.460 162 S N -0.085 115.673 115.700 0.097 0.000 2.555 162 S HA 0.371 4.840 4.470 -0.002 0.000 0.293 162 S C 1.395 176.027 174.600 0.053 0.000 1.248 162 S CA 0.890 59.156 58.200 0.110 0.000 1.096 162 S CB -0.388 62.846 63.200 0.058 0.000 0.881 162 S HN 1.745 nan 8.310 nan 0.000 0.498 163 G N 3.002 111.847 108.800 0.075 0.000 2.179 163 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 163 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 163 G C 0.583 175.202 174.900 -0.468 0.000 0.977 163 G CA 0.332 45.236 45.100 -0.327 0.000 0.641 163 G HN 0.777 nan 8.290 nan 0.000 0.533 164 V N -0.151 119.722 119.914 -0.068 0.000 2.908 164 V HA 0.478 4.597 4.120 -0.002 0.000 0.240 164 V C 1.185 177.425 176.094 0.243 0.000 1.117 164 V CA 1.258 63.553 62.300 -0.009 0.000 1.133 164 V CB 0.372 32.219 31.823 0.040 0.000 0.857 164 V HN 0.364 nan 8.190 nan 0.000 0.478 165 I N 0.548 121.371 120.570 0.423 0.000 2.686 165 I HA 0.391 4.560 4.170 -0.002 0.000 0.295 165 I C -2.891 173.463 176.117 0.395 0.000 1.114 165 I CA -2.022 59.539 61.300 0.436 0.000 1.038 165 I CB 2.848 40.997 38.000 0.248 0.000 1.238 165 I HN 0.044 nan 8.210 nan 0.000 0.420 166 P HA 0.101 nan 4.420 nan 0.000 0.267 166 P C -1.389 175.995 177.300 0.141 0.000 1.205 166 P CA -0.057 62.986 63.100 -0.095 0.000 0.765 166 P CB 0.326 31.893 31.700 -0.222 0.000 0.828 167 Q N 2.737 122.662 119.800 0.208 0.000 2.339 167 Q HA 0.515 4.854 4.340 -0.002 0.000 0.268 167 Q C -0.631 175.475 176.000 0.177 0.000 1.027 167 Q CA -0.340 55.600 55.803 0.228 0.000 0.759 167 Q CB 1.492 30.409 28.738 0.297 0.000 1.244 167 Q HN 0.422 nan 8.270 nan 0.000 0.464 168 I N 1.642 122.294 120.570 0.137 0.000 2.404 168 I HA 0.355 4.524 4.170 -0.002 0.000 0.293 168 I C -0.008 176.147 176.117 0.064 0.000 0.992 168 I CA -0.593 60.773 61.300 0.109 0.000 1.149 168 I CB 2.158 40.179 38.000 0.035 0.000 1.315 168 I HN 0.417 nan 8.210 nan 0.000 0.446 169 T N 6.797 121.399 114.554 0.079 0.000 2.829 169 T HA 0.630 4.979 4.350 -0.002 0.000 0.280 169 T C -0.654 174.052 174.700 0.009 0.000 0.999 169 T CA -0.490 61.635 62.100 0.042 0.000 0.983 169 T CB 0.771 69.701 68.868 0.103 0.000 0.968 169 T HN 0.364 nan 8.240 nan 0.000 0.446 170 I N 5.345 125.887 120.570 -0.046 0.000 2.330 170 I HA 0.317 4.486 4.170 -0.002 0.000 0.286 170 I C 0.017 176.103 176.117 -0.053 0.000 1.025 170 I CA -0.837 60.423 61.300 -0.067 0.000 1.197 170 I CB 1.477 39.411 38.000 -0.110 0.000 1.358 170 I HN 0.581 nan 8.210 nan 0.000 0.467 171 M N 7.472 127.043 119.600 -0.048 0.000 2.383 171 M HA 0.302 4.781 4.480 -0.002 0.000 0.337 171 M C 0.142 176.380 176.300 -0.103 0.000 1.422 171 M CA -0.023 55.249 55.300 -0.046 0.000 1.333 171 M CB 0.323 32.902 32.600 -0.036 0.000 1.488 171 M HN 0.569 nan 8.290 nan 0.000 0.454 172 A N 3.980 126.770 122.820 -0.051 0.000 2.855 172 A HA 0.745 5.064 4.320 -0.002 0.000 0.301 172 A C 0.343 178.034 177.584 0.179 0.000 1.076 172 A CA 0.146 52.180 52.037 -0.005 0.000 1.004 172 A CB -0.506 18.476 19.000 -0.031 0.000 1.152 172 A HN 0.900 nan 8.150 nan 0.000 0.531 173 G N -0.097 108.770 108.800 0.112 0.000 2.489 173 G HA2 0.549 4.508 3.960 -0.002 0.000 0.305 173 G HA3 0.549 4.508 3.960 -0.002 0.000 0.305 173 G C -3.334 171.300 174.900 -0.445 0.000 1.311 173 G CA -0.601 44.397 45.100 -0.170 0.000 0.813 173 G HN -0.127 nan 8.290 nan 0.000 0.480 174 P HA 0.402 nan 4.420 nan 0.000 0.219 174 P C 0.205 177.039 177.300 -0.777 0.000 1.832 174 P CA 0.147 62.455 63.100 -1.320 0.000 1.014 174 P CB 0.323 31.421 31.700 -1.004 0.000 1.939 175 A N 2.154 124.628 122.820 -0.577 0.000 2.491 175 A HA 0.492 4.811 4.320 -0.002 0.000 0.261 175 A C 0.488 177.850 177.584 -0.370 0.000 1.101 175 A CA 0.023 51.869 52.037 -0.318 0.000 0.772 175 A CB -0.150 18.723 19.000 -0.213 0.000 1.043 175 A HN 0.510 nan 8.150 nan 0.000 0.501 176 A N 2.503 125.212 122.820 -0.185 0.000 2.515 176 A HA 0.865 5.183 4.320 -0.002 0.000 0.298 176 A C 0.779 178.361 177.584 -0.004 0.000 1.059 176 A CA 0.307 52.303 52.037 -0.068 0.000 0.698 176 A CB 0.743 19.827 19.000 0.140 0.000 1.289 176 A HN 2.805 nan 8.150 nan 0.000 0.404 177 G N 1.164 109.976 108.800 0.019 0.000 2.583 177 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.292 177 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.292 177 G C 1.414 176.189 174.900 -0.207 0.000 1.203 177 G CA 1.106 46.178 45.100 -0.047 0.000 0.987 177 G HN 2.210 nan 8.290 nan 0.000 0.554 178 G N 0.265 108.913 108.800 -0.254 0.000 2.479 178 G HA2 0.218 4.177 3.960 -0.002 0.000 0.220 178 G HA3 0.218 4.177 3.960 -0.002 0.000 0.220 178 G C 2.024 176.542 174.900 -0.636 0.000 1.115 178 G CA 2.645 47.367 45.100 -0.631 0.000 0.757 178 G HN 1.901 nan 8.290 nan 0.000 0.560 179 A N 0.403 123.079 122.820 -0.240 0.000 2.125 179 A HA 0.125 4.444 4.320 -0.002 0.000 0.219 179 A C 2.549 180.127 177.584 -0.011 0.000 1.156 179 A CA 1.910 53.974 52.037 0.045 0.000 0.671 179 A CB -0.375 18.678 19.000 0.088 0.000 0.794 179 A HN 0.911 nan 8.150 nan 0.000 0.459 180 V N -4.808 114.996 119.914 -0.184 0.000 3.052 180 V HA -0.025 4.094 4.120 -0.002 0.000 0.254 180 V C 2.045 178.021 176.094 -0.197 0.000 1.100 180 V CA 0.951 63.113 62.300 -0.231 0.000 1.112 180 V CB -1.177 30.421 31.823 -0.376 0.000 0.738 180 V HN 0.415 nan 8.190 nan 0.000 0.469 181 Y N 1.456 121.657 120.300 -0.165 0.000 2.263 181 Y HA 0.007 4.556 4.550 -0.002 0.000 0.292 181 Y C 3.181 178.857 175.900 -0.373 0.000 1.130 181 Y CA 1.303 59.173 58.100 -0.383 0.000 1.179 181 Y CB -0.941 37.068 38.460 -0.751 0.000 0.998 181 Y HN 0.367 nan 8.280 nan 0.000 0.532 182 S N 0.019 115.795 115.700 0.126 0.000 2.359 182 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 182 S C -0.524 174.186 174.600 0.183 0.000 1.035 182 S CA 1.520 59.890 58.200 0.282 0.000 1.018 182 S CB -1.131 62.401 63.200 0.552 0.000 0.876 182 S HN 0.200 nan 8.310 nan 0.000 0.448 183 P HA 0.024 nan 4.420 nan 0.000 0.216 183 P C 1.429 178.776 177.300 0.078 0.000 1.150 183 P CA 1.556 64.735 63.100 0.130 0.000 0.837 183 P CB -0.249 31.504 31.700 0.088 0.000 0.786 184 A N -1.081 121.761 122.820 0.037 0.000 2.070 184 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 184 A C 1.910 179.506 177.584 0.020 0.000 1.159 184 A CA 1.278 53.329 52.037 0.023 0.000 0.656 184 A CB -1.401 17.621 19.000 0.037 0.000 0.800 184 A HN 0.093 nan 8.150 nan 0.000 0.453 185 L N 0.273 121.502 121.223 0.011 0.000 2.418 185 L HA 0.049 4.388 4.340 -0.002 0.000 0.218 185 L C 1.735 178.636 176.870 0.052 0.000 1.125 185 L CA 1.421 56.262 54.840 0.003 0.000 0.835 185 L CB -0.998 41.044 42.059 -0.028 0.000 0.953 185 L HN 0.561 nan 8.230 nan 0.000 0.454 186 T N -4.399 110.205 114.554 0.083 0.000 2.732 186 T HA 0.072 4.421 4.350 -0.002 0.000 0.287 186 T C 0.953 175.650 174.700 -0.004 0.000 0.993 186 T CA -0.483 61.677 62.100 0.100 0.000 0.966 186 T CB 0.828 69.782 68.868 0.143 0.000 1.047 186 T HN 0.064 nan 8.240 nan 0.000 0.527 187 D N -0.560 119.796 120.400 -0.073 0.000 2.213 187 D HA 0.150 4.789 4.640 -0.002 0.000 0.205 187 D C -0.143 175.508 176.300 -1.081 0.000 0.961 187 D CA 1.061 54.780 54.000 -0.467 0.000 0.853 187 D CB 0.067 40.634 40.800 -0.388 0.000 0.967 187 D HN 0.494 nan 8.370 nan 0.000 0.496 188 F N -0.043 119.747 119.950 -0.266 0.000 2.581 188 F HA 0.433 4.958 4.527 -0.002 0.000 0.311 188 F C -0.381 175.439 175.800 0.032 0.000 1.113 188 F CA -0.904 56.904 58.000 -0.321 0.000 0.935 188 F CB 2.208 41.125 39.000 -0.138 0.000 1.232 188 F HN -0.381 nan 8.300 nan 0.000 0.445 189 I N 4.590 125.455 120.570 0.491 0.000 2.382 189 I HA 0.422 4.591 4.170 -0.002 0.000 0.286 189 I C -0.821 175.483 176.117 0.311 0.000 1.002 189 I CA -0.477 61.008 61.300 0.309 0.000 1.135 189 I CB 1.554 39.676 38.000 0.203 0.000 1.288 189 I HN 0.445 nan 8.210 nan 0.000 0.448 190 I N 7.050 127.731 120.570 0.184 0.000 2.330 190 I HA 0.423 4.591 4.170 -0.002 0.000 0.289 190 I C -0.257 175.872 176.117 0.020 0.000 1.001 190 I CA -0.228 61.148 61.300 0.126 0.000 1.193 190 I CB 1.475 39.463 38.000 -0.020 0.000 1.345 190 I HN 0.539 nan 8.210 nan 0.000 0.461 191 M N 6.768 126.377 119.600 0.015 0.000 2.465 191 M HA 0.557 5.036 4.480 -0.002 0.000 0.316 191 M C -1.307 174.907 176.300 -0.144 0.000 1.121 191 M CA -0.780 54.477 55.300 -0.073 0.000 0.934 191 M CB 2.174 34.766 32.600 -0.013 0.000 1.692 191 M HN 0.337 nan 8.290 nan 0.000 0.444 192 I N 3.414 123.769 120.570 -0.359 0.000 2.472 192 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 192 I C -0.080 175.894 176.117 -0.239 0.000 1.016 192 I CA -0.095 60.940 61.300 -0.442 0.000 1.348 192 I CB 1.066 38.503 38.000 -0.939 0.000 1.417 192 I HN 0.538 nan 8.210 nan 0.000 0.521 193 K N 4.146 124.514 120.400 -0.053 0.000 2.234 193 K HA 0.700 5.019 4.320 -0.002 0.000 0.282 193 K C -0.218 176.501 176.600 0.198 0.000 1.039 193 K CA -0.140 56.193 56.287 0.077 0.000 0.928 193 K CB 0.550 33.077 32.500 0.044 0.000 1.039 193 K HN 0.916 nan 8.250 nan 0.000 0.470 194 G N 2.878 111.837 108.800 0.266 0.000 2.347 194 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.303 194 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.303 194 G C -0.703 174.289 174.900 0.153 0.000 1.481 194 G CA -0.759 44.477 45.100 0.227 0.000 0.914 194 G HN 0.559 nan 8.290 nan 0.000 0.638 195 D N 0.185 120.615 120.400 0.050 0.000 2.218 195 D HA 0.026 4.665 4.640 -0.002 0.000 0.204 195 D C 2.554 178.853 176.300 -0.002 0.000 0.976 195 D CA 1.731 55.770 54.000 0.065 0.000 0.853 195 D CB -0.040 40.790 40.800 0.050 0.000 0.939 195 D HN 0.685 nan 8.370 nan 0.000 0.481 196 A N -0.471 122.146 122.820 -0.338 0.000 2.206 196 A HA -0.037 4.281 4.320 -0.002 0.000 0.211 196 A C -0.072 177.064 177.584 -0.747 0.000 1.158 196 A CA 0.338 51.997 52.037 -0.630 0.000 0.761 196 A CB -0.413 18.011 19.000 -0.959 0.000 0.801 196 A HN 0.223 nan 8.150 nan 0.000 0.473 197 Y N -0.215 120.020 120.300 -0.107 0.000 2.328 197 Y HA 0.550 5.099 4.550 -0.002 0.000 0.333 197 Y C -0.387 175.489 175.900 -0.041 0.000 0.958 197 Y CA -1.194 56.794 58.100 -0.186 0.000 1.167 197 Y CB 0.757 39.151 38.460 -0.109 0.000 1.151 197 Y HN 0.330 nan 8.280 nan 0.000 0.470 198 Y N -0.278 120.007 120.300 -0.025 0.000 2.670 198 Y HA 0.853 5.402 4.550 -0.002 0.000 0.334 198 Y C -1.500 174.264 175.900 -0.227 0.000 1.185 198 Y CA -2.107 55.946 58.100 -0.079 0.000 1.053 198 Y CB 1.824 40.221 38.460 -0.104 0.000 1.298 198 Y HN 0.412 nan 8.280 nan 0.000 0.459 199 M N 3.182 122.838 119.600 0.093 0.000 2.271 199 M HA 0.610 5.089 4.480 -0.002 0.000 0.285 199 M C -2.093 174.267 176.300 0.100 0.000 1.059 199 M CA -0.416 54.837 55.300 -0.078 0.000 0.940 199 M CB 2.552 35.094 32.600 -0.098 0.000 1.636 199 M HN 0.690 nan 8.290 nan 0.000 0.460 200 F N 0.125 120.149 119.950 0.123 0.000 2.690 200 F HA 0.481 5.006 4.527 -0.002 0.000 0.311 200 F C 0.077 175.855 175.800 -0.037 0.000 1.111 200 F CA -1.190 56.852 58.000 0.070 0.000 1.003 200 F CB -0.174 38.891 39.000 0.108 0.000 1.283 200 F HN 0.331 nan 8.300 nan 0.000 0.442 201 V N -0.940 119.070 119.914 0.160 0.000 2.379 201 V HA 0.138 4.257 4.120 -0.002 0.000 0.245 201 V C 0.408 176.580 176.094 0.130 0.000 1.044 201 V CA 1.940 64.240 62.300 0.000 0.000 1.036 201 V CB -0.679 31.080 31.823 -0.107 0.000 0.664 201 V HN 0.812 nan 8.190 nan 0.000 0.453 202 T N 1.445 116.087 114.554 0.147 0.000 2.792 202 T HA 0.701 5.050 4.350 -0.002 0.000 0.280 202 T C 0.283 174.934 174.700 -0.082 0.000 0.990 202 T CA 0.163 62.304 62.100 0.068 0.000 0.960 202 T CB 1.167 70.046 68.868 0.018 0.000 0.939 202 T HN 0.700 nan 8.240 nan 0.000 0.439 203 G N 2.731 111.494 108.800 -0.062 0.000 2.634 203 G HA2 0.339 4.298 3.960 -0.002 0.000 0.255 203 G HA3 0.339 4.298 3.960 -0.002 0.000 0.255 203 G C -1.689 173.033 174.900 -0.297 0.000 1.205 203 G CA -1.309 43.611 45.100 -0.300 0.000 0.884 203 G HN 0.404 nan 8.290 nan 0.000 0.549 204 P HA -0.040 nan 4.420 nan 0.000 0.221 204 P C 1.762 178.990 177.300 -0.121 0.000 1.150 204 P CA 0.990 63.957 63.100 -0.222 0.000 0.800 204 P CB 0.241 31.787 31.700 -0.257 0.000 0.787 205 E N 0.907 121.071 120.200 -0.060 0.000 2.065 205 E HA -0.228 4.121 4.350 -0.002 0.000 0.201 205 E C 2.092 178.673 176.600 -0.032 0.000 1.016 205 E CA 1.613 57.995 56.400 -0.028 0.000 0.818 205 E CB -1.651 28.060 29.700 0.019 0.000 0.749 205 E HN 0.403 nan 8.360 nan 0.000 0.453 206 I N 0.989 121.541 120.570 -0.029 0.000 2.353 206 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 206 I C 2.596 178.691 176.117 -0.036 0.000 1.119 206 I CA 2.029 63.316 61.300 -0.023 0.000 1.417 206 I CB -0.703 37.290 38.000 -0.011 0.000 1.078 206 I HN 0.105 nan 8.210 nan 0.000 0.421 207 T N 0.351 114.870 114.554 -0.059 0.000 2.929 207 T HA -0.157 4.191 4.350 -0.002 0.000 0.271 207 T C 1.544 176.209 174.700 -0.060 0.000 1.085 207 T CA 1.351 63.413 62.100 -0.063 0.000 1.125 207 T CB -0.542 68.271 68.868 -0.093 0.000 0.874 207 T HN 0.721 nan 8.240 nan 0.000 0.494 208 K N 0.368 120.730 120.400 -0.064 0.000 2.570 208 K HA 0.508 4.827 4.320 -0.002 0.000 0.210 208 K C 0.635 177.210 176.600 -0.042 0.000 1.048 208 K CA -0.296 55.955 56.287 -0.059 0.000 1.167 208 K CB 0.757 33.210 32.500 -0.078 0.000 0.892 208 K HN 0.266 nan 8.250 nan 0.000 0.480 209 V N 0.062 119.957 119.914 -0.032 0.000 3.380 209 V HA 0.023 4.142 4.120 -0.002 0.000 0.277 209 V C 0.662 176.746 176.094 -0.016 0.000 1.590 209 V CA 0.010 62.298 62.300 -0.021 0.000 1.019 209 V CB 1.520 33.334 31.823 -0.015 0.000 0.828 209 V HN 0.275 nan 8.190 nan 0.000 0.427 210 V N -0.043 119.860 119.914 -0.017 0.000 3.368 210 V HA 0.280 4.399 4.120 -0.002 0.000 0.255 210 V C 0.520 176.606 176.094 -0.013 0.000 1.466 210 V CA 0.482 62.774 62.300 -0.012 0.000 1.095 210 V CB 1.082 32.900 31.823 -0.008 0.000 0.899 210 V HN 0.417 nan 8.190 nan 0.000 0.440 211 L N -0.736 120.476 121.223 -0.018 0.000 2.783 211 L HA 0.864 5.203 4.340 -0.002 0.000 0.265 211 L C 0.578 177.435 176.870 -0.023 0.000 1.398 211 L CA -0.339 54.490 54.840 -0.018 0.000 0.802 211 L CB 0.427 42.477 42.059 -0.015 0.000 1.126 211 L HN 0.150 nan 8.230 nan 0.000 0.529 212 G N 0.659 109.445 108.800 -0.024 0.000 2.186 212 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.229 212 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.229 212 G C -0.184 174.695 174.900 -0.034 0.000 0.553 212 G CA 0.619 45.703 45.100 -0.027 0.000 1.032 212 G HN 0.778 nan 8.290 nan 0.000 0.354 213 E N 0.632 120.805 120.200 -0.045 0.000 2.647 213 E HA 0.104 4.453 4.350 -0.002 0.000 0.320 213 E C 0.352 176.907 176.600 -0.074 0.000 0.951 213 E CA -0.517 55.849 56.400 -0.057 0.000 0.809 213 E CB 0.804 30.469 29.700 -0.059 0.000 1.295 213 E HN 0.437 nan 8.360 nan 0.000 0.407 214 E N 2.739 122.888 120.200 -0.084 0.000 2.562 214 E HA 0.052 4.400 4.350 -0.002 0.000 0.214 214 E C 0.660 177.176 176.600 -0.140 0.000 0.979 214 E CA -0.259 56.077 56.400 -0.106 0.000 1.002 214 E CB 0.194 29.839 29.700 -0.091 0.000 1.048 214 E HN 0.239 nan 8.360 nan 0.000 0.488 215 V N 3.106 122.946 119.914 -0.123 0.000 3.015 215 V HA -0.164 3.955 4.120 -0.002 0.000 0.261 215 V C 0.480 176.461 176.094 -0.189 0.000 1.665 215 V CA 1.125 63.348 62.300 -0.129 0.000 1.575 215 V CB 0.070 31.826 31.823 -0.112 0.000 0.888 215 V HN 0.576 nan 8.190 nan 0.000 0.519 216 S N 6.462 122.063 115.700 -0.165 0.000 2.632 216 S HA 0.387 4.856 4.470 -0.002 0.000 0.267 216 S C 0.675 175.188 174.600 -0.144 0.000 1.276 216 S CA -0.056 58.009 58.200 -0.226 0.000 0.998 216 S CB 0.823 63.941 63.200 -0.136 0.000 0.953 216 S HN 0.624 nan 8.310 nan 0.000 0.547 217 F N 0.953 120.821 119.950 -0.137 0.000 2.154 217 F HA -0.077 4.449 4.527 -0.002 0.000 0.301 217 F C 2.747 178.514 175.800 -0.055 0.000 1.087 217 F CA 1.360 59.249 58.000 -0.185 0.000 1.274 217 F CB -0.933 37.762 39.000 -0.507 0.000 1.009 217 F HN 0.530 nan 8.300 nan 0.000 0.485 218 Q N -0.115 119.777 119.800 0.154 0.000 2.123 218 Q HA -0.129 4.209 4.340 -0.002 0.000 0.199 218 Q C 1.700 177.737 176.000 0.061 0.000 0.966 218 Q CA 1.250 57.126 55.803 0.122 0.000 0.845 218 Q CB -0.542 28.251 28.738 0.093 0.000 0.907 218 Q HN 0.387 nan 8.270 nan 0.000 0.439 219 D N 0.192 120.606 120.400 0.024 0.000 2.234 219 D HA -0.073 4.565 4.640 -0.002 0.000 0.205 219 D C 1.812 178.104 176.300 -0.012 0.000 0.962 219 D CA 0.319 54.314 54.000 -0.009 0.000 0.855 219 D CB 0.127 40.908 40.800 -0.032 0.000 0.951 219 D HN 0.102 nan 8.370 nan 0.000 0.500 220 L N -0.729 120.505 121.223 0.017 0.000 2.202 220 L HA 0.269 4.608 4.340 -0.002 0.000 0.205 220 L C 1.361 178.301 176.870 0.116 0.000 1.083 220 L CA 1.275 56.125 54.840 0.017 0.000 0.790 220 L CB 0.329 42.326 42.059 -0.103 0.000 0.942 220 L HN 0.042 nan 8.230 nan 0.000 0.452 221 G N -0.872 108.061 108.800 0.221 0.000 5.482 221 G HA2 0.368 4.327 3.960 -0.002 0.000 0.208 221 G HA3 0.368 4.327 3.960 -0.002 0.000 0.208 221 G C 0.277 175.241 174.900 0.107 0.000 0.756 221 G CA 0.023 45.215 45.100 0.153 0.000 0.682 221 G HN 0.518 nan 8.290 nan 0.000 0.405 222 G N -0.427 108.408 108.800 0.059 0.000 2.606 222 G HA2 0.522 4.481 3.960 -0.002 0.000 0.252 222 G HA3 0.522 4.481 3.960 -0.002 0.000 0.252 222 G C 1.349 176.277 174.900 0.046 0.000 1.206 222 G CA 0.410 45.579 45.100 0.115 0.000 0.861 222 G HN 0.729 nan 8.290 nan 0.000 0.561 223 A N 0.254 123.141 122.820 0.111 0.000 1.927 223 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 223 A C 2.654 180.264 177.584 0.043 0.000 1.185 223 A CA 3.152 55.246 52.037 0.094 0.000 0.639 223 A CB -0.959 18.090 19.000 0.082 0.000 0.820 223 A HN 1.555 nan 8.150 nan 0.000 0.451 224 V N -2.453 117.472 119.914 0.019 0.000 2.594 224 V HA -0.152 3.966 4.120 -0.002 0.000 0.253 224 V C 2.107 178.185 176.094 -0.027 0.000 1.069 224 V CA 2.227 64.526 62.300 -0.001 0.000 1.082 224 V CB -1.057 30.760 31.823 -0.010 0.000 0.680 224 V HN 0.214 nan 8.190 nan 0.000 0.469 225 V N 0.566 120.425 119.914 -0.091 0.000 2.358 225 V HA -0.157 3.961 4.120 -0.002 0.000 0.246 225 V C 2.735 178.710 176.094 -0.198 0.000 1.047 225 V CA 2.436 64.634 62.300 -0.171 0.000 1.035 225 V CB -1.039 30.606 31.823 -0.296 0.000 0.658 225 V HN 0.661 nan 8.190 nan 0.000 0.452 226 H N -0.252 118.799 119.070 -0.032 0.000 2.436 226 H HA 0.177 4.732 4.556 -0.002 0.000 0.294 226 H C 2.232 177.451 175.328 -0.181 0.000 1.048 226 H CA 1.319 57.298 56.048 -0.114 0.000 1.353 226 H CB -0.178 29.531 29.762 -0.089 0.000 1.414 226 H HN 0.456 nan 8.280 nan 0.000 0.536 227 A N 0.454 123.289 122.820 0.025 0.000 2.072 227 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 227 A C 2.341 179.986 177.584 0.102 0.000 1.156 227 A CA 1.591 53.651 52.037 0.039 0.000 0.701 227 A CB -0.259 18.803 19.000 0.103 0.000 0.816 227 A HN 0.503 nan 8.150 nan 0.000 0.458 228 T N -4.680 109.930 114.554 0.093 0.000 2.971 228 T HA 0.286 4.635 4.350 -0.002 0.000 0.252 228 T C 1.474 176.344 174.700 0.282 0.000 1.022 228 T CA 0.666 62.884 62.100 0.196 0.000 0.980 228 T CB 0.201 69.133 68.868 0.107 0.000 1.044 228 T HN 0.357 nan 8.240 nan 0.000 0.501 229 K N 0.952 121.436 120.400 0.140 0.000 2.412 229 K HA 0.205 4.523 4.320 -0.002 0.000 0.201 229 K C 2.463 179.136 176.600 0.121 0.000 1.275 229 K CA 0.808 57.207 56.287 0.186 0.000 0.910 229 K CB 0.378 32.929 32.500 0.086 0.000 1.346 229 K HN 0.285 nan 8.250 nan 0.000 0.490 230 S N -0.113 115.532 115.700 -0.092 0.000 2.446 230 S HA 0.060 4.529 4.470 -0.002 0.000 0.225 230 S C 1.642 175.855 174.600 -0.646 0.000 1.016 230 S CA 0.975 59.089 58.200 -0.143 0.000 0.943 230 S CB 0.153 63.409 63.200 0.093 0.000 0.786 230 S HN 0.455 nan 8.310 nan 0.000 0.508 231 G N 0.300 108.294 108.800 -1.344 0.000 2.179 231 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 231 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 231 G C 0.813 175.128 174.900 -0.975 0.000 0.977 231 G CA 0.363 44.051 45.100 -2.353 0.000 0.641 231 G HN 0.670 nan 8.290 nan 0.000 0.533 232 V N -0.177 119.402 119.914 -0.559 0.000 2.407 232 V HA -0.026 4.093 4.120 -0.002 0.000 0.248 232 V C 1.787 177.647 176.094 -0.390 0.000 1.055 232 V CA 1.855 63.919 62.300 -0.392 0.000 1.049 232 V CB -0.102 31.472 31.823 -0.415 0.000 0.662 232 V HN 0.343 nan 8.190 nan 0.000 0.455 233 V N -0.282 119.447 119.914 -0.308 0.000 2.439 233 V HA 0.256 4.374 4.120 -0.002 0.000 0.282 233 V C 0.789 176.699 176.094 -0.306 0.000 1.039 233 V CA -0.319 61.862 62.300 -0.198 0.000 0.913 233 V CB 1.204 33.017 31.823 -0.016 0.000 0.983 233 V HN 0.481 nan 8.190 nan 0.000 0.460 234 H N 3.301 122.300 119.070 -0.119 0.000 2.520 234 H HA 0.346 4.901 4.556 -0.002 0.000 0.279 234 H C -0.493 174.467 175.328 -0.614 0.000 0.990 234 H CA 0.624 56.392 56.048 -0.467 0.000 1.288 234 H CB 0.178 29.659 29.762 -0.469 0.000 1.446 234 H HN 0.505 nan 8.280 nan 0.000 0.538 235 F N 0.384 120.381 119.950 0.079 0.000 2.561 235 F HA 0.359 4.884 4.527 -0.002 0.000 0.313 235 F C -0.526 175.291 175.800 0.027 0.000 1.126 235 F CA -0.955 57.062 58.000 0.028 0.000 0.918 235 F CB 1.949 40.933 39.000 -0.027 0.000 1.199 235 F HN -0.124 nan 8.300 nan 0.000 0.444 236 M N 5.644 125.377 119.600 0.220 0.000 2.181 236 M HA 0.738 5.216 4.480 -0.002 0.000 0.323 236 M C -1.562 174.800 176.300 0.103 0.000 1.004 236 M CA -0.730 54.651 55.300 0.135 0.000 0.941 236 M CB 1.138 33.817 32.600 0.131 0.000 1.579 236 M HN 0.499 nan 8.290 nan 0.000 0.427 237 V N 1.211 121.142 119.914 0.029 0.000 3.019 237 V HA 0.608 4.727 4.120 -0.002 0.000 0.317 237 V C -0.154 175.920 176.094 -0.033 0.000 1.094 237 V CA -0.552 61.745 62.300 -0.004 0.000 1.000 237 V CB 1.866 33.662 31.823 -0.046 0.000 1.060 237 V HN 0.803 nan 8.190 nan 0.000 0.443 238 D N 1.030 121.415 120.400 -0.024 0.000 2.333 238 D HA 0.141 4.780 4.640 -0.002 0.000 0.208 238 D C 0.938 177.220 176.300 -0.029 0.000 0.984 238 D CA 1.354 55.343 54.000 -0.017 0.000 0.873 238 D CB 0.583 41.381 40.800 -0.003 0.000 0.935 238 D HN 0.877 nan 8.370 nan 0.000 0.521 239 S N -1.347 114.318 115.700 -0.058 0.000 2.651 239 S HA 0.369 4.838 4.470 -0.002 0.000 0.279 239 S C 0.606 175.140 174.600 -0.110 0.000 1.148 239 S CA -0.799 57.364 58.200 -0.061 0.000 0.837 239 S CB 2.335 65.511 63.200 -0.040 0.000 1.138 239 S HN -0.176 nan 8.310 nan 0.000 0.478 240 E N 0.003 120.144 120.200 -0.097 0.000 2.216 240 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 240 E C 1.477 178.014 176.600 -0.106 0.000 0.988 240 E CA 0.787 57.115 56.400 -0.120 0.000 0.834 240 E CB -0.098 29.559 29.700 -0.073 0.000 0.772 240 E HN 0.570 nan 8.360 nan 0.000 0.479 241 Q N 0.644 120.393 119.800 -0.085 0.000 2.123 241 Q HA -0.116 4.223 4.340 -0.002 0.000 0.199 241 Q C 1.566 177.508 176.000 -0.096 0.000 0.966 241 Q CA 1.066 56.818 55.803 -0.085 0.000 0.845 241 Q CB 0.103 28.800 28.738 -0.069 0.000 0.907 241 Q HN 0.249 nan 8.270 nan 0.000 0.439 242 E N -0.110 120.035 120.200 -0.091 0.000 2.204 242 E HA -0.106 4.242 4.350 -0.002 0.000 0.194 242 E C 1.787 178.314 176.600 -0.121 0.000 0.989 242 E CA 0.715 57.059 56.400 -0.093 0.000 0.824 242 E CB -0.069 29.588 29.700 -0.071 0.000 0.756 242 E HN 0.382 nan 8.360 nan 0.000 0.477 243 A N 1.350 124.089 122.820 -0.134 0.000 1.873 243 A HA -0.176 4.143 4.320 -0.002 0.000 0.215 243 A C 2.260 179.741 177.584 -0.172 0.000 1.186 243 A CA 1.454 53.397 52.037 -0.157 0.000 0.616 243 A CB -0.656 18.242 19.000 -0.170 0.000 0.823 243 A HN 0.301 nan 8.150 nan 0.000 0.442 244 I N -0.941 119.534 120.570 -0.159 0.000 2.252 244 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 244 I C 1.813 177.821 176.117 -0.182 0.000 1.102 244 I CA 2.186 63.381 61.300 -0.174 0.000 1.385 244 I CB -1.004 36.902 38.000 -0.157 0.000 1.064 244 I HN 0.263 nan 8.210 nan 0.000 0.414 245 N N 0.862 119.468 118.700 -0.157 0.000 2.166 245 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 245 N C 1.844 177.248 175.510 -0.178 0.000 1.019 245 N CA 1.173 54.133 53.050 -0.151 0.000 0.856 245 N CB -0.213 38.203 38.487 -0.120 0.000 0.993 245 N HN 0.280 nan 8.380 nan 0.000 0.426 246 L N 1.250 122.350 121.223 -0.204 0.000 2.056 246 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 246 L C 2.033 178.706 176.870 -0.328 0.000 1.078 246 L CA 1.777 56.450 54.840 -0.278 0.000 0.749 246 L CB -1.093 40.767 42.059 -0.331 0.000 0.901 246 L HN 0.072 nan 8.230 nan 0.000 0.433 247 T N 0.055 114.432 114.554 -0.295 0.000 2.607 247 T HA -0.268 4.080 4.350 -0.002 0.000 0.267 247 T C 1.864 176.411 174.700 -0.255 0.000 1.049 247 T CA 2.123 64.054 62.100 -0.281 0.000 1.162 247 T CB -0.232 68.492 68.868 -0.239 0.000 0.863 247 T HN 0.356 nan 8.240 nan 0.000 0.424 248 K N 0.482 120.742 120.400 -0.233 0.000 2.074 248 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 248 K C 2.537 179.017 176.600 -0.200 0.000 1.048 248 K CA 1.304 57.465 56.287 -0.210 0.000 0.926 248 K CB -0.205 32.178 32.500 -0.195 0.000 0.713 248 K HN 0.226 nan 8.250 nan 0.000 0.444 249 R N 1.295 121.677 120.500 -0.197 0.000 2.096 249 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 249 R C 2.304 178.527 176.300 -0.129 0.000 1.127 249 R CA 0.872 56.871 56.100 -0.168 0.000 0.968 249 R CB -0.179 30.045 30.300 -0.126 0.000 0.861 249 R HN 0.184 nan 8.270 nan 0.000 0.440 250 L N 0.378 121.476 121.223 -0.210 0.000 2.017 250 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 250 L C 1.966 178.713 176.870 -0.205 0.000 1.073 250 L CA 1.069 55.758 54.840 -0.252 0.000 0.745 250 L CB -0.262 41.514 42.059 -0.471 0.000 0.894 250 L HN 0.306 nan 8.230 nan 0.000 0.432 251 L N 0.070 121.174 121.223 -0.199 0.000 2.127 251 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 251 L C 2.930 179.708 176.870 -0.153 0.000 1.089 251 L CA 2.119 56.864 54.840 -0.158 0.000 0.757 251 L CB -1.136 40.835 42.059 -0.148 0.000 0.899 251 L HN 0.431 nan 8.230 nan 0.000 0.434 252 S N -2.444 113.138 115.700 -0.196 0.000 2.507 252 S HA -0.164 4.305 4.470 -0.002 0.000 0.235 252 S C 1.742 176.156 174.600 -0.311 0.000 0.988 252 S CA 0.612 58.658 58.200 -0.256 0.000 0.944 252 S CB -0.560 62.438 63.200 -0.337 0.000 0.762 252 S HN 0.460 nan 8.310 nan 0.000 0.526 253 Y N 1.163 121.328 120.300 -0.224 0.000 2.478 253 Y HA 0.507 5.055 4.550 -0.002 0.000 0.261 253 Y C 0.756 176.492 175.900 -0.275 0.000 1.127 253 Y CA -0.434 57.508 58.100 -0.263 0.000 1.288 253 Y CB 0.211 38.405 38.460 -0.444 0.000 1.084 253 Y HN 0.211 nan 8.280 nan 0.000 0.530 254 L N 1.950 123.111 121.223 -0.104 0.000 2.334 254 L HA 0.451 4.789 4.340 -0.002 0.000 0.272 254 L C -2.265 174.583 176.870 -0.037 0.000 1.020 254 L CA -2.263 52.525 54.840 -0.087 0.000 0.812 254 L CB 1.517 43.506 42.059 -0.117 0.000 1.264 254 L HN -0.232 nan 8.230 nan 0.000 0.439 255 P HA 0.182 nan 4.420 nan 0.000 0.277 255 P C -0.143 177.180 177.300 0.039 0.000 1.271 255 P CA -0.476 62.654 63.100 0.049 0.000 0.795 255 P CB 1.055 32.822 31.700 0.112 0.000 1.101 256 S N -0.860 114.879 115.700 0.064 0.000 2.461 256 S HA 0.012 4.481 4.470 -0.002 0.000 0.228 256 S C 0.964 175.636 174.600 0.120 0.000 1.005 256 S CA 0.428 58.672 58.200 0.074 0.000 0.942 256 S CB -0.587 62.657 63.200 0.074 0.000 0.776 256 S HN 0.665 nan 8.310 nan 0.000 0.514 257 N N 0.379 119.181 118.700 0.169 0.000 3.116 257 N HA 0.055 4.794 4.740 -0.002 0.000 0.244 257 N C -1.039 174.630 175.510 0.265 0.000 1.485 257 N CA -0.577 52.621 53.050 0.247 0.000 0.884 257 N CB 0.417 38.990 38.487 0.144 0.000 1.415 257 N HN 0.023 nan 8.380 nan 0.000 0.524 258 N N -0.376 118.416 118.700 0.154 0.000 2.521 258 N HA -0.024 4.715 4.740 -0.002 0.000 0.188 258 N C 0.360 175.860 175.510 -0.018 0.000 1.146 258 N CA 0.650 53.676 53.050 -0.040 0.000 0.893 258 N CB -0.175 38.124 38.487 -0.314 0.000 0.975 258 N HN 0.470 nan 8.380 nan 0.000 0.451 259 M N 0.034 119.650 119.600 0.027 0.000 2.428 259 M HA 0.253 4.732 4.480 -0.002 0.000 0.239 259 M C -0.320 176.000 176.300 0.033 0.000 1.121 259 M CA 0.235 55.545 55.300 0.017 0.000 1.019 259 M CB -0.161 32.449 32.600 0.017 0.000 1.485 259 M HN 0.176 nan 8.290 nan 0.000 0.484 260 E N 0.859 121.092 120.200 0.056 0.000 2.336 260 E HA 0.347 4.696 4.350 -0.002 0.000 0.267 260 E C -0.633 176.010 176.600 0.073 0.000 0.906 260 E CA -0.696 55.739 56.400 0.060 0.000 0.781 260 E CB 1.929 31.667 29.700 0.065 0.000 1.261 260 E HN 0.226 nan 8.360 nan 0.000 0.436 261 E N 1.506 121.746 120.200 0.068 0.000 2.319 261 E HA 0.319 4.668 4.350 -0.002 0.000 0.268 261 E C -2.228 174.426 176.600 0.091 0.000 1.050 261 E CA -2.074 54.374 56.400 0.080 0.000 0.878 261 E CB 0.397 30.142 29.700 0.075 0.000 1.066 261 E HN 0.080 nan 8.360 nan 0.000 0.406 262 P HA 0.019 nan 4.420 nan 0.000 0.266 262 P C -2.263 175.093 177.300 0.093 0.000 1.193 262 P CA -0.863 62.294 63.100 0.094 0.000 0.770 262 P CB -0.325 31.444 31.700 0.115 0.000 0.836 263 P HA -0.015 nan 4.420 nan 0.000 0.268 263 P C -0.753 176.598 177.300 0.086 0.000 1.204 263 P CA 0.287 63.424 63.100 0.062 0.000 0.768 263 P CB 0.241 31.943 31.700 0.003 0.000 0.842 264 Y N 4.314 124.619 120.300 0.009 0.000 2.320 264 Y HA 0.571 5.120 4.550 -0.002 0.000 0.324 264 Y C -0.367 175.530 175.900 -0.006 0.000 1.190 264 Y CA -0.567 57.542 58.100 0.014 0.000 1.215 264 Y CB 0.878 39.351 38.460 0.022 0.000 1.221 264 Y HN 0.246 nan 8.280 nan 0.000 0.486 265 I N 5.209 125.253 120.570 -0.878 0.000 2.571 265 I HA 0.117 4.285 4.170 -0.002 0.000 0.286 265 I C -1.411 174.263 176.117 -0.738 0.000 1.134 265 I CA -0.919 60.040 61.300 -0.568 0.000 1.052 265 I CB 1.707 39.522 38.000 -0.308 0.000 1.237 265 I HN 0.614 nan 8.210 nan 0.000 0.435 266 D N 4.394 124.581 120.400 -0.354 0.000 2.363 266 D HA 0.048 4.686 4.640 -0.002 0.000 0.263 266 D C 1.064 177.304 176.300 -0.101 0.000 1.258 266 D CA 0.288 54.224 54.000 -0.108 0.000 0.907 266 D CB 0.914 41.792 40.800 0.129 0.000 1.107 266 D HN 0.645 nan 8.370 nan 0.000 0.495 267 T N 0.788 115.282 114.554 -0.100 0.000 3.085 267 T HA 0.363 4.712 4.350 -0.002 0.000 0.264 267 T C 1.012 175.702 174.700 -0.018 0.000 1.019 267 T CA -0.034 62.029 62.100 -0.061 0.000 0.910 267 T CB -0.202 68.627 68.868 -0.066 0.000 1.059 267 T HN 0.679 nan 8.240 nan 0.000 0.542 268 G N 2.338 111.140 108.800 0.003 0.000 2.587 268 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.245 268 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.245 268 G C -0.100 174.812 174.900 0.020 0.000 0.959 268 G CA 0.374 45.484 45.100 0.016 0.000 1.268 268 G HN 0.796 nan 8.290 nan 0.000 0.448 269 D N -0.094 120.325 120.400 0.032 0.000 2.410 269 D HA 0.255 4.894 4.640 -0.002 0.000 0.218 269 D C -1.171 175.154 176.300 0.041 0.000 1.359 269 D CA 0.353 54.374 54.000 0.035 0.000 1.348 269 D CB -0.678 40.144 40.800 0.037 0.000 1.797 269 D HN 0.625 nan 8.370 nan 0.000 0.409 270 P HA -0.092 nan 4.420 nan 0.000 0.299 270 P C -0.758 176.566 177.300 0.039 0.000 1.968 270 P CA 1.149 64.280 63.100 0.051 0.000 1.763 270 P CB 0.124 31.851 31.700 0.046 0.000 0.240 271 A N 1.310 124.151 122.820 0.034 0.000 2.515 271 A HA 0.424 4.742 4.320 -0.002 0.000 0.263 271 A C 0.413 178.006 177.584 0.015 0.000 1.096 271 A CA 0.963 53.015 52.037 0.024 0.000 0.769 271 A CB -0.687 18.324 19.000 0.019 0.000 1.040 271 A HN 0.534 nan 8.150 nan 0.000 0.505 272 D N 0.861 121.268 120.400 0.012 0.000 2.643 272 D HA 0.561 5.200 4.640 -0.002 0.000 0.283 272 D C 0.028 176.327 176.300 -0.002 0.000 1.242 272 D CA -0.808 53.196 54.000 0.005 0.000 0.863 272 D CB 0.564 41.370 40.800 0.010 0.000 1.382 272 D HN 0.559 nan 8.370 nan 0.000 0.444 273 R N -0.733 119.760 120.500 -0.011 0.000 2.745 273 R HA 0.700 5.039 4.340 -0.002 0.000 0.214 273 R C -0.462 175.826 176.300 -0.020 0.000 1.456 273 R CA -0.450 55.636 56.100 -0.024 0.000 0.974 273 R CB -0.005 30.271 30.300 -0.039 0.000 2.210 273 R HN 0.234 nan 8.270 nan 0.000 0.520 274 D N -1.152 119.225 120.400 -0.037 0.000 2.530 274 D HA 0.227 4.866 4.640 -0.002 0.000 0.253 274 D C -0.510 175.764 176.300 -0.043 0.000 1.338 274 D CA 0.082 54.064 54.000 -0.031 0.000 0.806 274 D CB 0.907 41.686 40.800 -0.034 0.000 1.160 274 D HN 0.756 nan 8.370 nan 0.000 0.514 275 A N 1.240 124.030 122.820 -0.049 0.000 2.291 275 A HA -0.175 4.143 4.320 -0.002 0.000 0.304 275 A C 1.380 178.936 177.584 -0.046 0.000 0.929 275 A CA 1.707 53.714 52.037 -0.049 0.000 1.299 275 A CB -0.694 18.285 19.000 -0.034 0.000 0.702 275 A HN 0.406 nan 8.150 nan 0.000 0.303 276 T N 0.914 115.435 114.554 -0.055 0.000 3.757 276 T HA -0.193 4.155 4.350 -0.002 0.000 0.349 276 T C 1.312 175.987 174.700 -0.042 0.000 0.760 276 T CA 2.656 64.728 62.100 -0.047 0.000 1.833 276 T CB -1.475 67.374 68.868 -0.031 0.000 1.881 276 T HN 2.342 nan 8.240 nan 0.000 0.753 277 G N -0.441 108.328 108.800 -0.052 0.000 2.930 277 G HA2 0.352 4.311 3.960 -0.002 0.000 0.209 277 G HA3 0.352 4.311 3.960 -0.002 0.000 0.209 277 G C 1.027 175.897 174.900 -0.051 0.000 2.018 277 G CA 0.468 45.547 45.100 -0.034 0.000 0.751 277 G HN 0.602 nan 8.290 nan 0.000 0.770 278 V N 2.057 121.941 119.914 -0.051 0.000 2.311 278 V HA -0.276 3.842 4.120 -0.002 0.000 0.259 278 V C 2.951 178.968 176.094 -0.129 0.000 1.086 278 V CA 3.303 65.573 62.300 -0.051 0.000 1.078 278 V CB -0.414 31.378 31.823 -0.053 0.000 0.668 278 V HN 0.761 nan 8.190 nan 0.000 0.452 279 E N -1.307 118.747 120.200 -0.244 0.000 2.268 279 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 279 E C 1.899 178.423 176.600 -0.126 0.000 0.995 279 E CA 1.243 57.481 56.400 -0.270 0.000 0.836 279 E CB -0.553 28.970 29.700 -0.295 0.000 0.763 279 E HN 0.665 nan 8.360 nan 0.000 0.491 280 Q N 0.798 120.547 119.800 -0.087 0.000 2.167 280 Q HA 0.031 4.370 4.340 -0.002 0.000 0.202 280 Q C 2.534 178.511 176.000 -0.040 0.000 0.970 280 Q CA 0.831 56.603 55.803 -0.051 0.000 0.855 280 Q CB -0.389 28.330 28.738 -0.031 0.000 0.911 280 Q HN 0.458 nan 8.270 nan 0.000 0.438 281 I N 0.323 120.872 120.570 -0.034 0.000 2.194 281 I HA -0.190 3.978 4.170 -0.002 0.000 0.246 281 I C 0.750 176.782 176.117 -0.142 0.000 1.093 281 I CA 0.552 61.834 61.300 -0.030 0.000 1.355 281 I CB -0.224 37.784 38.000 0.012 0.000 1.046 281 I HN -0.120 nan 8.210 nan 0.000 0.413 282 V N 3.089 122.862 119.914 -0.234 0.000 2.439 282 V HA 0.107 4.225 4.120 -0.002 0.000 0.271 282 V C -1.938 174.065 176.094 -0.151 0.000 1.040 282 V CA -1.245 60.819 62.300 -0.393 0.000 1.002 282 V CB 0.013 31.660 31.823 -0.293 0.000 1.000 282 V HN 0.061 nan 8.190 nan 0.000 0.477 283 P HA 0.082 nan 4.420 nan 0.000 0.265 283 P C 0.689 177.992 177.300 0.005 0.000 1.187 283 P CA 0.030 63.133 63.100 0.006 0.000 0.766 283 P CB 0.456 32.196 31.700 0.067 0.000 0.820 284 N N 0.716 119.423 118.700 0.012 0.000 2.396 284 N HA -0.096 4.643 4.740 -0.002 0.000 0.180 284 N C 0.298 175.825 175.510 0.028 0.000 1.028 284 N CA 1.096 54.155 53.050 0.016 0.000 0.893 284 N CB -0.186 38.309 38.487 0.014 0.000 0.967 284 N HN 0.518 nan 8.380 nan 0.000 0.440 285 D N 0.456 120.877 120.400 0.034 0.000 2.347 285 D HA 0.252 4.891 4.640 -0.002 0.000 0.235 285 D C 0.788 177.121 176.300 0.055 0.000 1.149 285 D CA -0.261 53.764 54.000 0.042 0.000 0.850 285 D CB 1.473 42.297 40.800 0.039 0.000 1.061 285 D HN 0.040 nan 8.370 nan 0.000 0.487 286 A N 4.011 126.865 122.820 0.058 0.000 1.948 286 A HA -0.170 4.148 4.320 -0.002 0.000 0.220 286 A C 1.947 179.575 177.584 0.074 0.000 1.177 286 A CA 1.939 54.018 52.037 0.070 0.000 0.636 286 A CB -0.368 18.678 19.000 0.078 0.000 0.815 286 A HN 0.642 nan 8.150 nan 0.000 0.449 287 A N -1.704 121.154 122.820 0.063 0.000 2.235 287 A HA 0.210 4.529 4.320 -0.002 0.000 0.208 287 A C 0.680 178.297 177.584 0.055 0.000 1.172 287 A CA 0.547 52.617 52.037 0.056 0.000 0.786 287 A CB -0.131 18.896 19.000 0.045 0.000 0.804 287 A HN 0.270 nan 8.150 nan 0.000 0.479 288 K N 1.306 121.748 120.400 0.071 0.000 2.213 288 K HA 0.425 4.744 4.320 -0.002 0.000 0.270 288 K C -2.580 174.095 176.600 0.125 0.000 1.002 288 K CA -2.518 53.816 56.287 0.079 0.000 0.868 288 K CB 1.306 33.851 32.500 0.075 0.000 1.093 288 K HN 0.146 nan 8.250 nan 0.000 0.454 289 P HA 0.208 nan 4.420 nan 0.000 0.275 289 P C -1.126 176.249 177.300 0.125 0.000 1.266 289 P CA -0.266 62.847 63.100 0.021 0.000 0.793 289 P CB 0.453 32.115 31.700 -0.064 0.000 1.074 290 Y N -3.800 116.482 120.300 -0.030 0.000 2.677 290 Y HA 0.372 4.920 4.550 -0.002 0.000 0.334 290 Y C -0.969 174.900 175.900 -0.052 0.000 1.196 290 Y CA -1.298 56.785 58.100 -0.028 0.000 1.059 290 Y CB 0.415 38.866 38.460 -0.015 0.000 1.315 290 Y HN 0.341 nan 8.280 nan 0.000 0.455 291 N N 2.199 120.904 118.700 0.009 0.000 2.415 291 N HA 0.132 4.871 4.740 -0.002 0.000 0.246 291 N C 0.669 176.142 175.510 -0.062 0.000 1.078 291 N CA -0.340 52.655 53.050 -0.092 0.000 0.942 291 N CB 0.793 39.259 38.487 -0.035 0.000 1.140 291 N HN 0.884 nan 8.380 nan 0.000 0.501 292 M N 4.356 123.827 119.600 -0.214 0.000 2.279 292 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 292 M C 1.629 177.783 176.300 -0.244 0.000 1.062 292 M CA 1.524 56.746 55.300 -0.129 0.000 1.099 292 M CB -0.066 32.404 32.600 -0.216 0.000 1.394 292 M HN 0.515 nan 8.290 nan 0.000 0.426 293 R N -0.210 120.073 120.500 -0.362 0.000 2.120 293 R HA -0.129 4.209 4.340 -0.002 0.000 0.234 293 R C 1.982 177.611 176.300 -1.118 0.000 1.123 293 R CA 1.672 57.351 56.100 -0.702 0.000 0.975 293 R CB -0.470 29.477 30.300 -0.587 0.000 0.866 293 R HN 0.583 nan 8.270 nan 0.000 0.446 294 E N 0.494 120.342 120.200 -0.587 0.000 2.150 294 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 294 E C 1.917 178.436 176.600 -0.135 0.000 0.985 294 E CA 0.854 57.077 56.400 -0.295 0.000 0.814 294 E CB 0.005 29.700 29.700 -0.010 0.000 0.752 294 E HN 0.365 nan 8.360 nan 0.000 0.466 295 I N 0.841 121.347 120.570 -0.107 0.000 2.353 295 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 295 I C 2.521 178.611 176.117 -0.046 0.000 1.119 295 I CA 0.515 61.822 61.300 0.011 0.000 1.417 295 I CB -0.164 37.873 38.000 0.062 0.000 1.078 295 I HN 0.177 nan 8.210 nan 0.000 0.421 296 I N -0.717 119.726 120.570 -0.212 0.000 2.394 296 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 296 I C 2.305 178.404 176.117 -0.030 0.000 1.136 296 I CA 1.592 62.770 61.300 -0.204 0.000 1.425 296 I CB -0.897 36.823 38.000 -0.466 0.000 1.079 296 I HN 0.155 nan 8.210 nan 0.000 0.425 297 Y N 1.283 121.546 120.300 -0.063 0.000 2.165 297 Y HA -0.169 4.379 4.550 -0.002 0.000 0.286 297 Y C 2.380 178.290 175.900 0.016 0.000 1.155 297 Y CA 1.060 59.154 58.100 -0.009 0.000 1.164 297 Y CB -0.363 38.104 38.460 0.012 0.000 0.978 297 Y HN 0.169 nan 8.280 nan 0.000 0.513 298 K N -0.015 120.494 120.400 0.181 0.000 2.366 298 K HA -0.031 4.288 4.320 -0.002 0.000 0.198 298 K C 1.627 178.283 176.600 0.093 0.000 1.044 298 K CA 0.681 57.039 56.287 0.118 0.000 0.973 298 K CB 0.068 32.624 32.500 0.094 0.000 0.767 298 K HN 0.398 nan 8.250 nan 0.000 0.475 299 I N 0.939 121.565 120.570 0.093 0.000 2.400 299 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 299 I C 1.099 177.266 176.117 0.083 0.000 1.109 299 I CA 0.175 61.524 61.300 0.082 0.000 1.425 299 I CB 0.135 38.180 38.000 0.074 0.000 1.094 299 I HN -0.106 nan 8.210 nan 0.000 0.425 300 V N -0.951 119.021 119.914 0.096 0.000 3.083 300 V HA 0.229 4.348 4.120 -0.002 0.000 0.306 300 V C -0.326 175.832 176.094 0.107 0.000 1.077 300 V CA -1.017 61.351 62.300 0.113 0.000 1.073 300 V CB 0.517 32.426 31.823 0.144 0.000 1.081 300 V HN 0.042 nan 8.190 nan 0.000 0.474 301 D N 2.346 122.808 120.400 0.103 0.000 2.531 301 D HA 0.062 4.700 4.640 -0.002 0.000 0.239 301 D C 0.996 177.341 176.300 0.074 0.000 1.144 301 D CA 1.519 55.565 54.000 0.077 0.000 0.869 301 D CB -0.451 40.387 40.800 0.063 0.000 1.160 301 D HN 0.893 nan 8.370 nan 0.000 0.484 302 N N 1.379 120.109 118.700 0.050 0.000 2.653 302 N HA -0.313 4.426 4.740 -0.002 0.000 0.248 302 N C 1.082 176.610 175.510 0.030 0.000 1.154 302 N CA 0.416 53.485 53.050 0.032 0.000 0.780 302 N CB -0.614 37.886 38.487 0.020 0.000 1.155 302 N HN 0.739 nan 8.380 nan 0.000 0.570 303 G N -0.530 108.309 108.800 0.065 0.000 2.184 303 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.264 303 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.264 303 G C -0.070 174.874 174.900 0.074 0.000 0.975 303 G CA 0.544 45.681 45.100 0.061 0.000 0.642 303 G HN 0.486 nan 8.290 nan 0.000 0.536 304 E N -0.570 119.699 120.200 0.115 0.000 2.442 304 E HA 0.436 4.785 4.350 -0.002 0.000 0.262 304 E C -0.533 176.281 176.600 0.357 0.000 1.004 304 E CA 0.461 56.970 56.400 0.182 0.000 0.928 304 E CB 0.691 30.503 29.700 0.186 0.000 0.937 304 E HN 0.509 nan 8.360 nan 0.000 0.446 305 F N 3.045 123.075 119.950 0.132 0.000 2.670 305 F HA 0.166 4.692 4.527 -0.002 0.000 0.332 305 F C -1.767 174.085 175.800 0.086 0.000 1.179 305 F CA -1.044 57.031 58.000 0.125 0.000 1.076 305 F CB 0.880 39.996 39.000 0.193 0.000 1.322 305 F HN 0.264 nan 8.300 nan 0.000 0.515 306 L N 6.345 127.271 121.223 -0.494 0.000 2.272 306 L HA 0.436 4.775 4.340 -0.002 0.000 0.284 306 L C -0.287 176.077 176.870 -0.842 0.000 1.045 306 L CA 0.062 54.640 54.840 -0.437 0.000 0.842 306 L CB 0.973 42.911 42.059 -0.202 0.000 1.224 306 L HN 0.669 nan 8.230 nan 0.000 0.430 307 E N 3.169 122.907 120.200 -0.769 0.000 2.313 307 E HA 0.416 4.765 4.350 -0.002 0.000 0.276 307 E C -1.147 175.200 176.600 -0.422 0.000 1.031 307 E CA -0.515 55.452 56.400 -0.722 0.000 0.857 307 E CB 1.162 30.639 29.700 -0.372 0.000 1.040 307 E HN 0.500 nan 8.360 nan 0.000 0.408 308 V N 4.180 123.783 119.914 -0.519 0.000 2.630 308 V HA 0.141 4.259 4.120 -0.002 0.000 0.305 308 V C 0.080 175.946 176.094 -0.379 0.000 1.046 308 V CA -0.333 61.575 62.300 -0.654 0.000 0.934 308 V CB 1.263 32.834 31.823 -0.419 0.000 1.003 308 V HN 1.001 nan 8.190 nan 0.000 0.451 309 H N 0.520 119.346 119.070 -0.406 0.000 2.741 309 H HA -0.235 4.319 4.556 -0.002 0.000 0.305 309 H C 1.824 177.063 175.328 -0.148 0.000 1.169 309 H CA 0.874 56.843 56.048 -0.132 0.000 1.144 309 H CB -0.380 29.438 29.762 0.094 0.000 1.397 309 H HN 0.745 nan 8.280 nan 0.000 0.409 310 K N 0.225 120.516 120.400 -0.182 0.000 2.059 310 K HA -0.199 4.119 4.320 -0.002 0.000 0.212 310 K C 1.172 177.580 176.600 -0.320 0.000 1.050 310 K CA 1.868 57.969 56.287 -0.310 0.000 0.927 310 K CB -0.001 32.203 32.500 -0.494 0.000 0.714 310 K HN 0.570 nan 8.250 nan 0.000 0.447 311 H N -2.436 116.666 119.070 0.053 0.000 2.517 311 H HA 0.049 4.603 4.556 -0.002 0.000 0.282 311 H C -0.720 174.681 175.328 0.121 0.000 1.023 311 H CA 0.037 56.119 56.048 0.056 0.000 1.169 311 H CB -0.128 29.665 29.762 0.051 0.000 1.454 311 H HN 0.240 nan 8.280 nan 0.000 0.556 312 W N 1.176 122.455 121.300 -0.034 0.000 2.736 312 W HA 0.531 5.190 4.660 -0.002 0.000 0.335 312 W C -0.144 176.278 176.519 -0.163 0.000 1.059 312 W CA -0.698 56.580 57.345 -0.111 0.000 1.226 312 W CB 0.993 30.328 29.460 -0.208 0.000 1.416 312 W HN 0.107 nan 8.180 nan 0.000 0.505 313 A N 4.484 126.841 122.820 -0.771 0.000 2.415 313 A HA -0.320 3.999 4.320 -0.002 0.000 0.292 313 A C 1.236 178.559 177.584 -0.436 0.000 1.452 313 A CA 1.556 53.142 52.037 -0.752 0.000 0.750 313 A CB -1.558 16.725 19.000 -1.196 0.000 1.099 313 A HN 0.833 nan 8.150 nan 0.000 0.391 314 Q N 0.110 119.705 119.800 -0.343 0.000 2.508 314 Q HA -0.198 4.141 4.340 -0.002 0.000 0.214 314 Q C 1.792 177.615 176.000 -0.294 0.000 0.979 314 Q CA 1.062 56.699 55.803 -0.276 0.000 0.911 314 Q CB -0.214 28.379 28.738 -0.242 0.000 0.969 314 Q HN 1.053 nan 8.270 nan 0.000 0.504 315 N N 1.227 119.728 118.700 -0.330 0.000 2.520 315 N HA -0.081 4.658 4.740 -0.002 0.000 0.185 315 N C 0.554 175.949 175.510 -0.191 0.000 1.068 315 N CA 0.609 53.511 53.050 -0.247 0.000 0.911 315 N CB -0.278 38.139 38.487 -0.118 0.000 0.961 315 N HN 0.316 nan 8.380 nan 0.000 0.446 316 I N -3.473 116.978 120.570 -0.199 0.000 2.686 316 I HA 0.545 4.713 4.170 -0.002 0.000 0.295 316 I C -0.986 175.033 176.117 -0.164 0.000 1.114 316 I CA -1.465 59.736 61.300 -0.166 0.000 1.038 316 I CB 1.808 39.724 38.000 -0.139 0.000 1.238 316 I HN -0.239 nan 8.210 nan 0.000 0.420 317 I N 5.308 125.791 120.570 -0.145 0.000 2.377 317 I HA 0.664 4.833 4.170 -0.002 0.000 0.293 317 I C -0.760 175.267 176.117 -0.151 0.000 0.987 317 I CA -1.074 60.152 61.300 -0.123 0.000 1.185 317 I CB 1.885 39.823 38.000 -0.103 0.000 1.341 317 I HN 0.404 nan 8.210 nan 0.000 0.455 318 V N 4.772 124.547 119.914 -0.231 0.000 2.686 318 V HA 0.943 5.062 4.120 -0.002 0.000 0.306 318 V C -0.021 175.645 176.094 -0.713 0.000 1.065 318 V CA -0.080 61.849 62.300 -0.619 0.000 0.894 318 V CB 1.896 33.256 31.823 -0.771 0.000 1.004 318 V HN 0.996 nan 8.190 nan 0.000 0.424 319 G N 3.677 111.989 108.800 -0.813 0.000 2.349 319 G HA2 0.530 4.488 3.960 -0.002 0.000 0.294 319 G HA3 0.530 4.488 3.960 -0.002 0.000 0.294 319 G C -1.861 172.877 174.900 -0.270 0.000 1.380 319 G CA -0.643 44.016 45.100 -0.735 0.000 0.811 319 G HN 0.413 nan 8.290 nan 0.000 0.519 320 F N 0.465 120.307 119.950 -0.180 0.000 2.450 320 F HA 0.813 5.339 4.527 -0.002 0.000 0.332 320 F C 0.802 176.497 175.800 -0.175 0.000 1.093 320 F CA 0.164 58.054 58.000 -0.183 0.000 1.003 320 F CB 2.314 40.911 39.000 -0.671 0.000 1.151 320 F HN 0.824 nan 8.300 nan 0.000 0.474 321 A N 2.855 125.841 122.820 0.277 0.000 2.534 321 A HA 0.914 5.232 4.320 -0.002 0.000 0.300 321 A C -1.295 176.522 177.584 0.389 0.000 1.223 321 A CA -1.026 51.233 52.037 0.370 0.000 0.666 321 A CB 1.826 21.061 19.000 0.392 0.000 1.316 321 A HN 0.743 nan 8.150 nan 0.000 0.468 322 R N -0.626 120.062 120.500 0.313 0.000 2.673 322 R HA 0.696 5.035 4.340 -0.002 0.000 0.281 322 R C -1.747 174.649 176.300 0.159 0.000 0.991 322 R CA -0.409 55.826 56.100 0.225 0.000 0.896 322 R CB 2.084 32.479 30.300 0.158 0.000 1.201 322 R HN 0.579 nan 8.270 nan 0.000 0.457 323 I N 2.096 122.750 120.570 0.140 0.000 2.468 323 I HA 0.279 4.448 4.170 -0.002 0.000 0.285 323 I C 0.275 176.460 176.117 0.112 0.000 1.039 323 I CA -0.350 61.021 61.300 0.118 0.000 1.074 323 I CB 1.957 40.031 38.000 0.122 0.000 1.228 323 I HN 0.972 nan 8.210 nan 0.000 0.436 324 A N 4.535 127.413 122.820 0.096 0.000 2.847 324 A HA -0.123 4.196 4.320 -0.002 0.000 0.263 324 A C 1.420 179.090 177.584 0.144 0.000 1.391 324 A CA 1.199 53.307 52.037 0.118 0.000 0.866 324 A CB -1.878 17.202 19.000 0.134 0.000 1.057 324 A HN 1.883 nan 8.150 nan 0.000 0.673 325 G N -2.233 106.574 108.800 0.011 0.000 2.217 325 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.246 325 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.246 325 G C -0.142 174.624 174.900 -0.224 0.000 0.990 325 G CA 0.599 45.530 45.100 -0.282 0.000 0.627 325 G HN 1.365 nan 8.290 nan 0.000 0.522 326 N N 0.056 118.809 118.700 0.088 0.000 2.421 326 N HA 0.519 5.258 4.740 -0.002 0.000 0.285 326 N C 0.227 175.835 175.510 0.164 0.000 1.027 326 N CA -0.037 53.114 53.050 0.168 0.000 0.918 326 N CB 2.802 41.422 38.487 0.221 0.000 1.152 326 N HN 0.565 nan 8.380 nan 0.000 0.485 327 V N 2.789 122.815 119.914 0.187 0.000 2.843 327 V HA 0.476 4.595 4.120 -0.002 0.000 0.305 327 V C 0.043 176.297 176.094 0.266 0.000 1.065 327 V CA -0.046 62.413 62.300 0.265 0.000 1.116 327 V CB 0.555 32.564 31.823 0.311 0.000 0.968 327 V HN 0.439 nan 8.190 nan 0.000 0.487 328 V N 2.930 123.032 119.914 0.313 0.000 3.130 328 V HA 1.031 5.150 4.120 -0.002 0.000 0.310 328 V C 0.147 176.485 176.094 0.408 0.000 1.158 328 V CA -0.139 62.343 62.300 0.304 0.000 1.029 328 V CB 1.435 33.405 31.823 0.244 0.000 1.057 328 V HN 1.346 nan 8.190 nan 0.000 0.436 329 G N 1.312 110.343 108.800 0.385 0.000 2.416 329 G HA2 0.764 4.723 3.960 -0.002 0.000 0.329 329 G HA3 0.764 4.723 3.960 -0.002 0.000 0.329 329 G C -1.118 174.057 174.900 0.459 0.000 1.173 329 G CA -0.803 44.594 45.100 0.494 0.000 0.929 329 G HN 0.828 nan 8.290 nan 0.000 0.475 330 I N 1.119 121.963 120.570 0.457 0.000 2.509 330 I HA 0.419 4.588 4.170 -0.002 0.000 0.293 330 I C -0.737 175.463 176.117 0.138 0.000 1.020 330 I CA -1.105 60.339 61.300 0.241 0.000 1.088 330 I CB 2.558 40.615 38.000 0.096 0.000 1.267 330 I HN 0.073 nan 8.210 nan 0.000 0.430 331 V N 4.774 124.771 119.914 0.138 0.000 2.443 331 V HA 0.785 4.904 4.120 -0.002 0.000 0.293 331 V C -0.284 175.825 176.094 0.025 0.000 1.021 331 V CA -0.427 61.924 62.300 0.084 0.000 0.848 331 V CB 1.476 33.434 31.823 0.225 0.000 0.998 331 V HN 0.843 nan 8.190 nan 0.000 0.424 332 A N 3.981 126.769 122.820 -0.054 0.000 2.427 332 A HA 0.740 5.058 4.320 -0.002 0.000 0.298 332 A C -0.493 177.019 177.584 -0.120 0.000 1.036 332 A CA -0.811 51.169 52.037 -0.096 0.000 0.701 332 A CB 1.021 19.934 19.000 -0.145 0.000 1.250 332 A HN 0.834 nan 8.150 nan 0.000 0.412 333 N N 1.815 120.441 118.700 -0.123 0.000 2.479 333 N HA 0.199 4.938 4.740 -0.002 0.000 0.257 333 N C -0.225 175.173 175.510 -0.187 0.000 1.232 333 N CA 0.009 52.972 53.050 -0.145 0.000 0.920 333 N CB 0.500 38.901 38.487 -0.142 0.000 1.105 333 N HN 0.598 nan 8.380 nan 0.000 0.444 334 N N 1.560 120.140 118.700 -0.200 0.000 2.501 334 N HA 0.289 5.027 4.740 -0.002 0.000 0.245 334 N C -2.209 173.143 175.510 -0.264 0.000 0.974 334 N CA -2.347 50.557 53.050 -0.243 0.000 0.941 334 N CB 1.245 39.599 38.487 -0.222 0.000 1.122 334 N HN 0.286 nan 8.380 nan 0.000 0.507 335 P HA -0.039 nan 4.420 nan 0.000 0.225 335 P C 0.235 177.379 177.300 -0.260 0.000 1.148 335 P CA 1.115 64.001 63.100 -0.358 0.000 0.779 335 P CB 0.416 31.704 31.700 -0.687 0.000 0.780 336 E N -0.848 119.197 120.200 -0.258 0.000 2.481 336 E HA -0.001 4.348 4.350 -0.002 0.000 0.195 336 E C 0.132 176.625 176.600 -0.177 0.000 1.047 336 E CA 0.497 56.785 56.400 -0.188 0.000 0.867 336 E CB 0.118 29.713 29.700 -0.174 0.000 0.858 336 E HN 0.299 nan 8.360 nan 0.000 0.513 337 E N 0.131 120.203 120.200 -0.214 0.000 2.244 337 E HA 0.164 4.513 4.350 -0.002 0.000 0.260 337 E C -0.553 175.926 176.600 -0.201 0.000 0.884 337 E CA -0.677 55.532 56.400 -0.320 0.000 0.777 337 E CB 0.814 30.238 29.700 -0.460 0.000 1.197 337 E HN 0.152 nan 8.360 nan 0.000 0.416 338 F N 1.279 121.172 119.950 -0.095 0.000 3.091 338 F HA -0.291 4.234 4.527 -0.002 0.000 0.288 338 F C 1.259 177.002 175.800 -0.094 0.000 0.907 338 F CA 0.245 58.192 58.000 -0.088 0.000 1.028 338 F CB -1.343 37.598 39.000 -0.099 0.000 1.022 338 F HN 0.866 nan 8.300 nan 0.000 0.665 339 G N -0.130 108.707 108.800 0.061 0.000 2.361 339 G HA2 0.020 3.978 3.960 -0.002 0.000 0.294 339 G HA3 0.020 3.978 3.960 -0.002 0.000 0.294 339 G C 1.178 176.047 174.900 -0.052 0.000 1.004 339 G CA 1.071 46.164 45.100 -0.011 0.000 0.870 339 G HN 2.020 nan 8.290 nan 0.000 0.510 340 G N -1.991 106.764 108.800 -0.075 0.000 2.212 340 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.266 340 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.266 340 G C 0.818 175.657 174.900 -0.101 0.000 0.978 340 G CA 0.815 45.846 45.100 -0.115 0.000 0.632 340 G HN 1.799 nan 8.290 nan 0.000 0.537 341 S N 0.327 115.995 115.700 -0.054 0.000 2.558 341 S HA 0.374 4.842 4.470 -0.002 0.000 0.291 341 S C 0.591 175.123 174.600 -0.113 0.000 1.306 341 S CA 0.382 58.527 58.200 -0.092 0.000 1.056 341 S CB 1.205 64.381 63.200 -0.039 0.000 0.836 341 S HN 1.091 nan 8.310 nan 0.000 0.504 342 I N 1.943 122.349 120.570 -0.274 0.000 2.764 342 I HA 0.461 4.629 4.170 -0.002 0.000 0.294 342 I C 0.051 176.122 176.117 -0.077 0.000 1.045 342 I CA 0.109 61.258 61.300 -0.250 0.000 1.340 342 I CB 0.947 38.653 38.000 -0.490 0.000 1.436 342 I HN 0.504 nan 8.210 nan 0.000 0.567 343 D N 3.128 123.527 120.400 -0.002 0.000 2.614 343 D HA 0.434 5.073 4.640 -0.002 0.000 0.264 343 D C 0.947 177.267 176.300 0.034 0.000 1.092 343 D CA -0.392 53.627 54.000 0.032 0.000 1.071 343 D CB 1.444 42.242 40.800 -0.004 0.000 1.443 343 D HN 0.513 nan 8.370 nan 0.000 0.528 344 I N 0.313 120.868 120.570 -0.024 0.000 2.233 344 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 344 I C 1.096 177.152 176.117 -0.102 0.000 1.093 344 I CA 0.952 62.205 61.300 -0.079 0.000 1.380 344 I CB 0.013 37.859 38.000 -0.258 0.000 1.067 344 I HN 0.336 nan 8.210 nan 0.000 0.413 345 D N 1.080 121.363 120.400 -0.195 0.000 2.117 345 D HA -0.123 4.515 4.640 -0.002 0.000 0.198 345 D C 2.217 178.154 176.300 -0.605 0.000 0.982 345 D CA 1.460 55.194 54.000 -0.444 0.000 0.828 345 D CB -0.210 40.164 40.800 -0.709 0.000 0.967 345 D HN 0.313 nan 8.370 nan 0.000 0.464 346 A N 1.073 123.656 122.820 -0.395 0.000 1.858 346 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 346 A C 2.322 179.830 177.584 -0.126 0.000 1.190 346 A CA 2.325 54.187 52.037 -0.292 0.000 0.617 346 A CB -0.950 17.942 19.000 -0.180 0.000 0.827 346 A HN 0.223 nan 8.150 nan 0.000 0.443 347 A N 0.000 122.808 122.820 -0.020 0.000 1.917 347 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 347 A C 1.788 179.428 177.584 0.094 0.000 1.182 347 A CA 2.143 54.228 52.037 0.079 0.000 0.633 347 A CB -0.708 18.392 19.000 0.167 0.000 0.819 347 A HN 0.474 nan 8.150 nan 0.000 0.448 348 D N -0.748 119.716 120.400 0.106 0.000 2.117 348 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 348 D C 1.920 178.359 176.300 0.232 0.000 0.987 348 D CA 1.554 55.675 54.000 0.201 0.000 0.829 348 D CB -0.229 40.761 40.800 0.316 0.000 0.961 348 D HN 0.632 nan 8.370 nan 0.000 0.460 349 K N 0.458 120.938 120.400 0.132 0.000 2.057 349 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 349 K C 1.896 178.622 176.600 0.210 0.000 1.049 349 K CA 1.354 57.770 56.287 0.215 0.000 0.931 349 K CB 0.017 32.444 32.500 -0.121 0.000 0.714 349 K HN 0.037 nan 8.250 nan 0.000 0.440 350 A N 0.750 123.629 122.820 0.098 0.000 1.935 350 A HA 0.109 4.428 4.320 -0.002 0.000 0.214 350 A C 2.281 179.929 177.584 0.106 0.000 1.178 350 A CA 1.216 53.314 52.037 0.100 0.000 0.640 350 A CB -0.608 18.412 19.000 0.033 0.000 0.825 350 A HN 0.444 nan 8.150 nan 0.000 0.447 351 A N 0.247 123.119 122.820 0.086 0.000 1.865 351 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 351 A C 2.223 179.862 177.584 0.092 0.000 1.191 351 A CA 2.085 54.157 52.037 0.058 0.000 0.623 351 A CB -0.506 18.543 19.000 0.082 0.000 0.826 351 A HN 0.497 nan 8.150 nan 0.000 0.444 352 R N -1.889 118.707 120.500 0.160 0.000 2.115 352 R HA -0.091 4.248 4.340 -0.002 0.000 0.230 352 R C 1.838 178.257 176.300 0.199 0.000 1.111 352 R CA 1.535 57.736 56.100 0.167 0.000 0.976 352 R CB -0.459 29.961 30.300 0.200 0.000 0.870 352 R HN 0.526 nan 8.270 nan 0.000 0.445 353 F N 0.491 120.494 119.950 0.089 0.000 2.146 353 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 353 F C 1.673 177.546 175.800 0.121 0.000 1.096 353 F CA 1.146 59.202 58.000 0.093 0.000 1.275 353 F CB -0.097 38.922 39.000 0.032 0.000 1.008 353 F HN -0.057 nan 8.300 nan 0.000 0.480 354 I N 0.837 121.429 120.570 0.036 0.000 2.127 354 I HA -0.292 3.877 4.170 -0.002 0.000 0.241 354 I C 2.483 178.560 176.117 -0.066 0.000 1.075 354 I CA 1.577 62.803 61.300 -0.123 0.000 1.334 354 I CB -1.428 36.375 38.000 -0.328 0.000 1.040 354 I HN 0.199 nan 8.210 nan 0.000 0.405 355 R N -0.269 120.232 120.500 0.003 0.000 2.096 355 R HA -0.210 4.128 4.340 -0.002 0.000 0.235 355 R C 2.349 178.673 176.300 0.040 0.000 1.127 355 R CA 1.498 57.617 56.100 0.031 0.000 0.968 355 R CB -0.650 29.686 30.300 0.060 0.000 0.861 355 R HN 0.271 nan 8.270 nan 0.000 0.440 356 F N 1.045 120.978 119.950 -0.029 0.000 2.102 356 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 356 F C 2.297 178.171 175.800 0.124 0.000 1.105 356 F CA 1.331 59.367 58.000 0.060 0.000 1.239 356 F CB -0.359 38.639 39.000 -0.004 0.000 0.991 356 F HN -0.035 nan 8.300 nan 0.000 0.474 357 C N 0.395 119.735 119.300 0.067 0.000 2.432 357 C HA -0.201 4.258 4.460 -0.002 0.000 0.277 357 C C 2.563 177.543 174.990 -0.018 0.000 1.249 357 C CA 1.624 60.664 59.018 0.037 0.000 1.725 357 C CB -1.271 26.419 27.740 -0.083 0.000 2.028 357 C HN 0.658 nan 8.230 nan 0.000 0.477 358 D N 0.803 121.178 120.400 -0.041 0.000 2.123 358 D HA -0.110 4.529 4.640 -0.002 0.000 0.196 358 D C 2.118 178.343 176.300 -0.125 0.000 0.992 358 D CA 1.694 55.668 54.000 -0.043 0.000 0.833 358 D CB -0.167 40.620 40.800 -0.022 0.000 0.954 358 D HN 0.396 nan 8.370 nan 0.000 0.455 359 A N -0.784 121.899 122.820 -0.228 0.000 1.972 359 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 359 A C 1.420 178.600 177.584 -0.673 0.000 1.169 359 A CA 0.852 52.614 52.037 -0.459 0.000 0.635 359 A CB -0.680 17.968 19.000 -0.586 0.000 0.810 359 A HN 0.360 nan 8.150 nan 0.000 0.446 360 F N 0.200 119.963 119.950 -0.312 0.000 2.750 360 F HA 0.227 4.753 4.527 -0.002 0.000 0.297 360 F C 0.337 176.072 175.800 -0.107 0.000 1.138 360 F CA -0.431 57.425 58.000 -0.241 0.000 1.346 360 F CB -0.032 38.737 39.000 -0.386 0.000 0.965 360 F HN 0.215 nan 8.300 nan 0.000 0.514 361 N N 1.115 119.823 118.700 0.013 0.000 2.727 361 N HA -0.232 4.506 4.740 -0.002 0.000 0.249 361 N C -0.484 175.081 175.510 0.093 0.000 1.048 361 N CA 0.649 53.726 53.050 0.044 0.000 0.714 361 N CB -1.702 36.812 38.487 0.046 0.000 0.959 361 N HN 0.396 nan 8.380 nan 0.000 0.544 362 I N 0.792 121.430 120.570 0.113 0.000 2.312 362 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 362 I C -1.998 174.212 176.117 0.155 0.000 1.008 362 I CA -1.947 59.452 61.300 0.164 0.000 1.226 362 I CB 1.390 39.535 38.000 0.242 0.000 1.371 362 I HN -0.291 nan 8.210 nan 0.000 0.468 363 P HA 0.022 nan 4.420 nan 0.000 0.266 363 P C -0.980 176.434 177.300 0.190 0.000 1.193 363 P CA -0.117 63.077 63.100 0.157 0.000 0.770 363 P CB 0.438 32.230 31.700 0.153 0.000 0.836 364 L N 4.345 125.684 121.223 0.192 0.000 2.305 364 L HA 0.434 4.772 4.340 -0.002 0.000 0.284 364 L C -0.098 176.906 176.870 0.224 0.000 1.013 364 L CA 0.016 55.005 54.840 0.247 0.000 0.819 364 L CB 0.789 43.041 42.059 0.322 0.000 1.227 364 L HN 0.300 nan 8.230 nan 0.000 0.417 365 I N 2.214 122.917 120.570 0.222 0.000 2.382 365 I HA 0.343 4.512 4.170 -0.002 0.000 0.286 365 I C -0.080 176.125 176.117 0.146 0.000 1.002 365 I CA -0.222 61.172 61.300 0.158 0.000 1.135 365 I CB 1.633 39.712 38.000 0.132 0.000 1.288 365 I HN 0.495 nan 8.210 nan 0.000 0.448 366 S N 7.270 123.026 115.700 0.093 0.000 2.480 366 S HA 0.594 5.062 4.470 -0.002 0.000 0.286 366 S C -0.314 174.272 174.600 -0.024 0.000 1.180 366 S CA -0.552 57.684 58.200 0.059 0.000 1.075 366 S CB 0.954 64.151 63.200 -0.005 0.000 0.996 366 S HN 0.364 nan 8.310 nan 0.000 0.487 367 L N 3.945 125.134 121.223 -0.056 0.000 2.318 367 L HA 0.513 4.851 4.340 -0.002 0.000 0.277 367 L C -0.876 175.907 176.870 -0.145 0.000 1.008 367 L CA -0.767 53.989 54.840 -0.140 0.000 0.846 367 L CB 1.316 43.279 42.059 -0.160 0.000 1.220 367 L HN 0.329 nan 8.230 nan 0.000 0.423 368 V N 1.581 121.393 119.914 -0.170 0.000 2.472 368 V HA 0.508 4.627 4.120 -0.002 0.000 0.290 368 V C -0.522 175.482 176.094 -0.151 0.000 1.037 368 V CA -0.323 61.894 62.300 -0.139 0.000 0.908 368 V CB 1.822 33.585 31.823 -0.100 0.000 0.985 368 V HN 0.691 nan 8.190 nan 0.000 0.454 369 D N 1.993 122.315 120.400 -0.131 0.000 2.684 369 D HA 0.233 4.871 4.640 -0.002 0.000 0.233 369 D C -0.937 175.267 176.300 -0.159 0.000 1.374 369 D CA 0.009 53.933 54.000 -0.126 0.000 0.906 369 D CB 1.177 41.956 40.800 -0.036 0.000 1.526 369 D HN 0.627 nan 8.370 nan 0.000 0.518 370 T N 2.473 116.902 114.554 -0.208 0.000 3.032 370 T HA 0.505 4.854 4.350 -0.002 0.000 0.312 370 T C -2.394 172.128 174.700 -0.296 0.000 1.078 370 T CA -1.468 60.505 62.100 -0.212 0.000 1.028 370 T CB 1.988 70.752 68.868 -0.174 0.000 1.091 370 T HN -0.001 nan 8.240 nan 0.000 0.457 371 P HA 0.331 nan 4.420 nan 0.000 0.240 371 P C 0.817 178.168 177.300 0.085 0.000 1.190 371 P CA 0.698 63.725 63.100 -0.122 0.000 0.781 371 P CB 0.410 32.109 31.700 -0.002 0.000 0.931 372 G N -0.929 107.852 108.800 -0.032 0.000 2.292 372 G HA2 0.047 4.006 3.960 -0.002 0.000 0.194 372 G HA3 0.047 4.006 3.960 -0.002 0.000 0.194 372 G C -1.823 172.948 174.900 -0.216 0.000 1.329 372 G CA -0.766 44.329 45.100 -0.008 0.000 1.100 372 G HN -0.006 nan 8.290 nan 0.000 0.470 373 Y N -0.352 119.968 120.300 0.033 0.000 2.487 373 Y HA 0.593 5.141 4.550 -0.002 0.000 0.337 373 Y C 0.878 176.761 175.900 -0.028 0.000 1.076 373 Y CA -0.743 57.360 58.100 0.006 0.000 1.115 373 Y CB 2.084 40.552 38.460 0.012 0.000 1.235 373 Y HN 0.341 nan 8.280 nan 0.000 0.468 374 V N 5.727 125.684 119.914 0.071 0.000 2.485 374 V HA 0.074 4.193 4.120 -0.002 0.000 0.287 374 V C -1.672 174.407 176.094 -0.025 0.000 1.022 374 V CA -1.097 61.165 62.300 -0.063 0.000 1.067 374 V CB -0.161 31.536 31.823 -0.210 0.000 0.967 374 V HN 0.596 nan 8.190 nan 0.000 0.479 375 P HA 0.630 nan 4.420 nan 0.000 0.282 375 P C 0.014 177.269 177.300 -0.074 0.000 1.287 375 P CA 0.118 63.197 63.100 -0.035 0.000 0.792 375 P CB 1.300 32.984 31.700 -0.025 0.000 1.163 376 G N -1.232 107.526 108.800 -0.069 0.000 2.617 376 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.686 376 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.686 376 G C 0.665 175.488 174.900 -0.128 0.000 1.214 376 G CA 0.005 45.043 45.100 -0.104 0.000 0.796 376 G HN 0.699 nan 8.290 nan 0.000 0.654 377 T N -1.734 112.690 114.554 -0.216 0.000 2.833 377 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 377 T C 1.683 176.125 174.700 -0.429 0.000 1.054 377 T CA 2.327 64.174 62.100 -0.421 0.000 1.135 377 T CB -0.201 68.224 68.868 -0.738 0.000 0.869 377 T HN 0.673 nan 8.240 nan 0.000 0.466 378 D N 0.855 121.086 120.400 -0.281 0.000 2.123 378 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 378 D C 2.451 178.717 176.300 -0.057 0.000 0.992 378 D CA 1.144 55.050 54.000 -0.157 0.000 0.833 378 D CB -0.162 40.564 40.800 -0.124 0.000 0.954 378 D HN 0.305 nan 8.370 nan 0.000 0.455 379 Q N 0.020 119.782 119.800 -0.064 0.000 2.016 379 Q HA -0.104 4.235 4.340 -0.002 0.000 0.200 379 Q C 2.179 178.199 176.000 0.035 0.000 0.978 379 Q CA 0.944 56.731 55.803 -0.027 0.000 0.833 379 Q CB -0.302 28.413 28.738 -0.039 0.000 0.895 379 Q HN 0.453 nan 8.270 nan 0.000 0.427 380 E N 0.077 120.312 120.200 0.058 0.000 2.085 380 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 380 E C 1.972 178.719 176.600 0.245 0.000 0.994 380 E CA 0.940 57.420 56.400 0.133 0.000 0.801 380 E CB -0.272 29.517 29.700 0.148 0.000 0.743 380 E HN 0.398 nan 8.360 nan 0.000 0.453 381 Y N 0.950 121.249 120.300 -0.002 0.000 2.352 381 Y HA -0.066 4.482 4.550 -0.002 0.000 0.292 381 Y C 1.903 177.814 175.900 0.018 0.000 1.136 381 Y CA 0.785 58.889 58.100 0.006 0.000 1.227 381 Y CB -0.052 38.407 38.460 -0.001 0.000 0.991 381 Y HN -0.054 nan 8.280 nan 0.000 0.545 382 K N -0.359 120.144 120.400 0.171 0.000 2.437 382 K HA 0.222 4.541 4.320 -0.002 0.000 0.198 382 K C 0.754 177.434 176.600 0.132 0.000 1.024 382 K CA 0.590 56.937 56.287 0.101 0.000 1.148 382 K CB -0.041 32.470 32.500 0.019 0.000 0.860 382 K HN 0.322 nan 8.250 nan 0.000 0.515 383 G N 2.703 111.598 108.800 0.158 0.000 2.324 383 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.292 383 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.292 383 G C 0.553 175.628 174.900 0.293 0.000 1.079 383 G CA 0.108 45.336 45.100 0.212 0.000 1.026 383 G HN 0.364 nan 8.290 nan 0.000 0.506 384 I N -0.025 120.626 120.570 0.135 0.000 2.361 384 I HA -0.090 4.079 4.170 -0.002 0.000 0.251 384 I C 2.424 178.575 176.117 0.057 0.000 1.133 384 I CA 1.438 62.794 61.300 0.093 0.000 1.413 384 I CB -0.219 37.788 38.000 0.012 0.000 1.073 384 I HN 0.548 nan 8.210 nan 0.000 0.424 385 I N 1.087 121.673 120.570 0.026 0.000 2.163 385 I HA -0.334 3.834 4.170 -0.002 0.000 0.243 385 I C 2.680 178.797 176.117 0.000 0.000 1.085 385 I CA 2.014 63.302 61.300 -0.020 0.000 1.347 385 I CB -0.567 37.425 38.000 -0.013 0.000 1.044 385 I HN 0.334 nan 8.210 nan 0.000 0.408 386 R N -0.007 120.502 120.500 0.015 0.000 2.127 386 R HA -0.068 4.271 4.340 -0.002 0.000 0.217 386 R C 2.015 178.265 176.300 -0.083 0.000 1.074 386 R CA 1.136 57.202 56.100 -0.058 0.000 0.991 386 R CB -0.700 29.524 30.300 -0.126 0.000 0.895 386 R HN 0.357 nan 8.270 nan 0.000 0.450 387 H N 0.863 119.945 119.070 0.020 0.000 2.363 387 H HA 0.102 4.657 4.556 -0.002 0.000 0.301 387 H C 2.325 177.688 175.328 0.060 0.000 1.074 387 H CA 1.820 57.894 56.048 0.042 0.000 1.354 387 H CB -0.387 29.406 29.762 0.052 0.000 1.397 387 H HN 0.445 nan 8.280 nan 0.000 0.516 388 G N 0.442 109.346 108.800 0.173 0.000 2.440 388 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 388 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 388 G C 1.895 176.876 174.900 0.135 0.000 1.154 388 G CA 0.938 46.130 45.100 0.153 0.000 0.767 388 G HN 0.528 nan 8.290 nan 0.000 0.552 389 A N 0.662 123.530 122.820 0.079 0.000 2.076 389 A HA -0.015 4.304 4.320 -0.002 0.000 0.220 389 A C 2.260 179.924 177.584 0.132 0.000 1.160 389 A CA 1.895 53.989 52.037 0.094 0.000 0.653 389 A CB -0.324 18.712 19.000 0.061 0.000 0.801 389 A HN 0.435 nan 8.150 nan 0.000 0.455 390 K N -0.894 119.568 120.400 0.104 0.000 2.103 390 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 390 K C 1.947 178.634 176.600 0.144 0.000 1.048 390 K CA 1.683 58.027 56.287 0.096 0.000 0.930 390 K CB -0.269 32.265 32.500 0.058 0.000 0.716 390 K HN 0.531 nan 8.250 nan 0.000 0.444 391 M N 0.507 120.196 119.600 0.147 0.000 2.200 391 M HA -0.121 4.358 4.480 -0.002 0.000 0.265 391 M C 2.042 178.466 176.300 0.207 0.000 1.066 391 M CA 1.390 56.768 55.300 0.131 0.000 1.127 391 M CB -0.198 32.502 32.600 0.168 0.000 1.379 391 M HN 0.103 nan 8.290 nan 0.000 0.420 392 L N -1.459 119.900 121.223 0.227 0.000 2.017 392 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 392 L C 2.521 179.515 176.870 0.207 0.000 1.073 392 L CA 1.607 56.579 54.840 0.220 0.000 0.745 392 L CB -0.863 41.297 42.059 0.168 0.000 0.894 392 L HN 0.263 nan 8.230 nan 0.000 0.432 393 Y N 0.528 120.881 120.300 0.088 0.000 2.133 393 Y HA -0.284 4.265 4.550 -0.002 0.000 0.287 393 Y C 2.589 178.526 175.900 0.061 0.000 1.134 393 Y CA 1.506 59.646 58.100 0.066 0.000 1.133 393 Y CB -0.164 38.322 38.460 0.043 0.000 0.987 393 Y HN 0.105 nan 8.280 nan 0.000 0.502 394 A N 0.116 123.141 122.820 0.341 0.000 1.892 394 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 394 A C 2.179 179.808 177.584 0.075 0.000 1.188 394 A CA 1.962 54.101 52.037 0.171 0.000 0.631 394 A CB -1.535 17.468 19.000 0.006 0.000 0.822 394 A HN 0.630 nan 8.150 nan 0.000 0.447 395 F N -0.278 119.724 119.950 0.087 0.000 2.113 395 F HA -0.089 4.436 4.527 -0.003 0.000 0.297 395 F C 2.886 178.679 175.800 -0.013 0.000 1.103 395 F CA 0.718 58.741 58.000 0.039 0.000 1.248 395 F CB -0.185 38.835 39.000 0.034 0.000 0.999 395 F HN 0.297 nan 8.300 nan 0.000 0.475 396 A N -0.111 122.802 122.820 0.155 0.000 1.908 396 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 396 A C 2.042 179.591 177.584 -0.059 0.000 1.181 396 A CA 2.068 54.109 52.037 0.006 0.000 0.627 396 A CB -0.990 17.970 19.000 -0.067 0.000 0.818 396 A HN 0.498 nan 8.150 nan 0.000 0.445 397 E N 0.263 120.393 120.200 -0.118 0.000 2.058 397 E HA -0.042 4.306 4.350 -0.002 0.000 0.194 397 E C 1.091 177.679 176.600 -0.021 0.000 0.997 397 E CA 0.583 56.914 56.400 -0.114 0.000 0.801 397 E CB -0.319 29.345 29.700 -0.060 0.000 0.746 397 E HN 0.579 nan 8.360 nan 0.000 0.450 398 A N 0.438 123.276 122.820 0.031 0.000 2.540 398 A HA 0.021 4.340 4.320 -0.002 0.000 0.239 398 A C 0.938 178.532 177.584 0.017 0.000 1.061 398 A CA 0.830 52.891 52.037 0.041 0.000 0.758 398 A CB 0.214 19.273 19.000 0.097 0.000 0.991 398 A HN 0.453 nan 8.150 nan 0.000 0.502 399 T N -0.507 114.046 114.554 -0.001 0.000 3.040 399 T HA 0.314 4.663 4.350 -0.002 0.000 0.266 399 T C 0.563 175.262 174.700 -0.001 0.000 1.005 399 T CA 0.472 62.558 62.100 -0.023 0.000 0.906 399 T CB -1.192 67.650 68.868 -0.042 0.000 1.082 399 T HN 1.183 nan 8.240 nan 0.000 0.531 400 V N -0.614 119.314 119.914 0.024 0.000 3.319 400 V HA 0.457 4.576 4.120 -0.002 0.000 0.303 400 V C -2.733 173.395 176.094 0.056 0.000 1.094 400 V CA -2.401 59.924 62.300 0.042 0.000 1.106 400 V CB -0.352 31.508 31.823 0.062 0.000 1.099 400 V HN -0.032 nan 8.190 nan 0.000 0.476 401 P HA 0.252 nan 4.420 nan 0.000 0.264 401 P C -0.851 176.501 177.300 0.087 0.000 1.193 401 P CA 0.368 63.509 63.100 0.067 0.000 0.763 401 P CB 0.190 31.936 31.700 0.077 0.000 0.810 402 K N 3.608 124.047 120.400 0.066 0.000 2.507 402 K HA 0.589 4.907 4.320 -0.002 0.000 0.252 402 K C -0.656 175.960 176.600 0.028 0.000 0.943 402 K CA -0.447 55.880 56.287 0.066 0.000 0.808 402 K CB 1.778 34.306 32.500 0.047 0.000 1.142 402 K HN 0.378 nan 8.250 nan 0.000 0.426 403 I N 1.836 122.437 120.570 0.051 0.000 2.533 403 I HA 0.288 4.456 4.170 -0.002 0.000 0.290 403 I C -0.491 175.645 176.117 0.030 0.000 1.056 403 I CA -0.776 60.559 61.300 0.058 0.000 1.057 403 I CB 2.465 40.551 38.000 0.143 0.000 1.240 403 I HN 0.472 nan 8.210 nan 0.000 0.423 404 T N 5.161 119.710 114.554 -0.009 0.000 2.824 404 T HA 0.560 4.908 4.350 -0.002 0.000 0.280 404 T C -0.420 174.299 174.700 0.032 0.000 0.995 404 T CA -0.506 61.569 62.100 -0.040 0.000 1.009 404 T CB 2.049 70.838 68.868 -0.131 0.000 0.955 404 T HN 0.218 nan 8.240 nan 0.000 0.452 405 V N 4.517 124.425 119.914 -0.011 0.000 2.409 405 V HA 0.403 4.522 4.120 -0.002 0.000 0.290 405 V C -0.225 175.756 176.094 -0.189 0.000 1.017 405 V CA -0.777 61.503 62.300 -0.034 0.000 0.841 405 V CB 1.263 33.054 31.823 -0.053 0.000 1.003 405 V HN 0.822 nan 8.190 nan 0.000 0.426 406 I N 5.293 125.767 120.570 -0.160 0.000 2.322 406 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 406 I C 1.195 177.081 176.117 -0.386 0.000 1.060 406 I CA 0.130 61.313 61.300 -0.194 0.000 1.309 406 I CB 1.625 39.587 38.000 -0.062 0.000 1.415 406 I HN 0.580 nan 8.210 nan 0.000 0.492 407 V N 6.207 125.795 119.914 -0.543 0.000 2.599 407 V HA 0.081 4.199 4.120 -0.002 0.000 0.245 407 V C 1.411 177.356 176.094 -0.248 0.000 1.046 407 V CA 1.153 62.972 62.300 -0.802 0.000 1.065 407 V CB 0.193 31.384 31.823 -1.054 0.000 0.703 407 V HN 0.938 nan 8.190 nan 0.000 0.464 408 R N 0.338 120.742 120.500 -0.159 0.000 2.796 408 R HA 0.403 4.741 4.340 -0.002 0.000 0.096 408 R C -0.385 175.866 176.300 -0.083 0.000 0.835 408 R CA -0.234 55.830 56.100 -0.060 0.000 0.658 408 R CB 0.427 30.722 30.300 -0.008 0.000 0.559 408 R HN 0.420 nan 8.270 nan 0.000 0.345 409 K N 0.773 121.084 120.400 -0.148 0.000 2.126 409 K HA 0.381 4.699 4.320 -0.002 0.000 0.257 409 K C -1.253 175.171 176.600 -0.293 0.000 1.007 409 K CA -0.295 55.805 56.287 -0.312 0.000 0.928 409 K CB 1.572 33.631 32.500 -0.734 0.000 1.013 409 K HN 0.449 nan 8.250 nan 0.000 0.473 410 S N 0.615 116.153 115.700 -0.271 0.000 2.382 410 S HA 0.273 4.742 4.470 -0.002 0.000 0.228 410 S C -1.470 173.203 174.600 0.122 0.000 0.996 410 S CA -1.039 57.148 58.200 -0.021 0.000 1.094 410 S CB -0.197 63.148 63.200 0.242 0.000 1.209 410 S HN 0.502 nan 8.310 nan 0.000 0.420 411 Y N 1.835 122.170 120.300 0.059 0.000 2.528 411 Y HA 0.841 5.390 4.550 -0.002 0.000 0.335 411 Y C 1.597 177.562 175.900 0.109 0.000 1.093 411 Y CA -0.125 57.999 58.100 0.041 0.000 1.134 411 Y CB 0.606 39.090 38.460 0.039 0.000 1.253 411 Y HN 1.066 nan 8.280 nan 0.000 0.478 412 G N 1.265 110.223 108.800 0.264 0.000 2.660 412 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.338 412 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.338 412 G C 1.394 176.457 174.900 0.272 0.000 1.336 412 G CA 0.905 46.140 45.100 0.224 0.000 0.990 412 G HN 1.228 nan 8.290 nan 0.000 0.537 413 G N -0.287 108.684 108.800 0.286 0.000 2.422 413 G HA2 0.181 4.140 3.960 -0.002 0.000 0.218 413 G HA3 0.181 4.140 3.960 -0.002 0.000 0.218 413 G C 2.121 177.252 174.900 0.385 0.000 1.146 413 G CA 2.707 48.006 45.100 0.332 0.000 0.769 413 G HN 1.742 nan 8.290 nan 0.000 0.547 414 A N 0.319 123.335 122.820 0.327 0.000 2.015 414 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 414 A C 2.011 179.651 177.584 0.094 0.000 1.163 414 A CA 1.948 54.017 52.037 0.053 0.000 0.646 414 A CB -0.630 18.236 19.000 -0.224 0.000 0.806 414 A HN 0.578 nan 8.150 nan 0.000 0.448 415 H N 0.250 119.362 119.070 0.069 0.000 2.321 415 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 415 H C 1.634 176.988 175.328 0.044 0.000 1.087 415 H CA 2.131 58.206 56.048 0.046 0.000 1.319 415 H CB -0.286 29.527 29.762 0.085 0.000 1.379 415 H HN 0.426 nan 8.280 nan 0.000 0.501 416 I N 0.337 120.896 120.570 -0.019 0.000 2.252 416 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 416 I C 2.670 178.771 176.117 -0.026 0.000 1.102 416 I CA 1.027 62.279 61.300 -0.079 0.000 1.385 416 I CB -0.528 37.513 38.000 0.068 0.000 1.064 416 I HN 0.429 nan 8.210 nan 0.000 0.414 417 A N 0.353 123.230 122.820 0.095 0.000 2.125 417 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 417 A C 2.149 179.868 177.584 0.226 0.000 1.156 417 A CA 1.188 53.341 52.037 0.192 0.000 0.671 417 A CB -0.336 18.815 19.000 0.252 0.000 0.794 417 A HN 0.307 nan 8.150 nan 0.000 0.459 418 M N -0.874 118.751 119.600 0.042 0.000 2.561 418 M HA 0.157 4.635 4.480 -0.002 0.000 0.238 418 M C 0.532 176.603 176.300 -0.382 0.000 1.131 418 M CA 0.521 55.829 55.300 0.014 0.000 1.046 418 M CB -0.955 31.615 32.600 -0.050 0.000 1.532 418 M HN 0.458 nan 8.290 nan 0.000 0.497 419 S N 1.192 116.594 115.700 -0.496 0.000 2.918 419 S HA -0.051 4.417 4.470 -0.002 0.000 0.837 419 S C -0.447 173.889 174.600 -0.441 0.000 0.719 419 S CA -0.261 57.507 58.200 -0.721 0.000 1.551 419 S CB -1.080 61.239 63.200 -1.467 0.000 1.093 419 S HN 0.508 nan 8.310 nan 0.000 0.622 420 I N 2.202 122.579 120.570 -0.322 0.000 3.023 420 I HA 0.607 4.776 4.170 -0.002 0.000 0.312 420 I C 1.359 177.378 176.117 -0.163 0.000 1.056 420 I CA -1.289 59.864 61.300 -0.244 0.000 1.033 420 I CB 1.042 38.898 38.000 -0.240 0.000 1.233 420 I HN 0.449 nan 8.210 nan 0.000 0.462 421 K N 1.295 121.625 120.400 -0.116 0.000 2.032 421 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 421 K C 2.079 178.641 176.600 -0.065 0.000 1.048 421 K CA 2.123 58.356 56.287 -0.089 0.000 0.927 421 K CB -0.313 32.142 32.500 -0.074 0.000 0.712 421 K HN 0.860 nan 8.250 nan 0.000 0.441 422 S N 1.240 116.914 115.700 -0.044 0.000 2.442 422 S HA -0.137 4.332 4.470 -0.002 0.000 0.236 422 S C 1.854 176.437 174.600 -0.029 0.000 1.007 422 S CA 0.885 59.071 58.200 -0.023 0.000 0.965 422 S CB -0.219 62.980 63.200 -0.000 0.000 0.773 422 S HN 0.195 nan 8.310 nan 0.000 0.504 423 L N 1.054 122.247 121.223 -0.049 0.000 2.558 423 L HA 0.435 4.774 4.340 -0.002 0.000 0.225 423 L C 1.522 178.362 176.870 -0.050 0.000 1.128 423 L CA 1.073 55.888 54.840 -0.041 0.000 0.868 423 L CB 0.042 42.072 42.059 -0.049 0.000 1.006 423 L HN 0.554 nan 8.230 nan 0.000 0.454 424 G N -1.822 106.935 108.800 -0.071 0.000 2.227 424 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.168 424 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.168 424 G C 0.425 175.271 174.900 -0.089 0.000 1.006 424 G CA -0.184 44.873 45.100 -0.071 0.000 0.684 424 G HN 0.639 nan 8.290 nan 0.000 0.489 425 A N 0.540 123.281 122.820 -0.130 0.000 2.511 425 A HA 0.512 4.831 4.320 -0.002 0.000 0.242 425 A C 1.217 178.742 177.584 -0.098 0.000 1.069 425 A CA 0.915 52.867 52.037 -0.143 0.000 0.763 425 A CB 0.295 19.180 19.000 -0.192 0.000 1.001 425 A HN 0.205 nan 8.150 nan 0.000 0.498 426 D N 0.493 120.852 120.400 -0.069 0.000 2.162 426 D HA 0.053 4.692 4.640 -0.002 0.000 0.203 426 D C -0.136 176.121 176.300 -0.072 0.000 0.967 426 D CA 1.301 55.271 54.000 -0.051 0.000 0.840 426 D CB 0.059 40.850 40.800 -0.014 0.000 0.972 426 D HN 0.271 nan 8.370 nan 0.000 0.482 427 L N 0.394 121.564 121.223 -0.088 0.000 2.431 427 L HA 0.366 4.704 4.340 -0.002 0.000 0.266 427 L C -0.758 175.959 176.870 -0.254 0.000 0.978 427 L CA -0.964 53.762 54.840 -0.189 0.000 0.822 427 L CB 2.482 44.501 42.059 -0.066 0.000 1.310 427 L HN -0.339 nan 8.230 nan 0.000 0.409 428 V N 3.654 123.308 119.914 -0.434 0.000 2.577 428 V HA 0.559 4.678 4.120 -0.002 0.000 0.303 428 V C -1.158 174.652 176.094 -0.474 0.000 1.042 428 V CA -0.732 61.382 62.300 -0.311 0.000 0.872 428 V CB 1.783 33.496 31.823 -0.183 0.000 0.998 428 V HN 0.545 nan 8.190 nan 0.000 0.423 429 Y N 1.990 122.293 120.300 0.004 0.000 2.562 429 Y HA 0.863 5.412 4.550 -0.002 0.000 0.343 429 Y C 0.271 176.190 175.900 0.031 0.000 1.025 429 Y CA -0.849 57.272 58.100 0.035 0.000 1.082 429 Y CB 2.361 40.862 38.460 0.069 0.000 1.264 429 Y HN 0.718 nan 8.280 nan 0.000 0.478 430 A N 1.115 124.073 122.820 0.230 0.000 2.427 430 A HA 0.621 4.940 4.320 -0.002 0.000 0.298 430 A C -1.839 175.901 177.584 0.259 0.000 1.036 430 A CA -0.742 51.383 52.037 0.147 0.000 0.701 430 A CB 0.612 19.634 19.000 0.037 0.000 1.250 430 A HN 0.629 nan 8.150 nan 0.000 0.412 431 W N 2.199 123.488 121.300 -0.018 0.000 2.126 431 W HA 0.401 5.060 4.660 -0.002 0.000 0.346 431 W C -1.940 174.540 176.519 -0.065 0.000 1.279 431 W CA -1.469 55.856 57.345 -0.033 0.000 1.259 431 W CB -0.114 29.323 29.460 -0.039 0.000 1.133 431 W HN 0.508 nan 8.180 nan 0.000 0.592 432 P HA -0.145 nan 4.420 nan 0.000 0.223 432 P C 1.252 178.598 177.300 0.076 0.000 1.144 432 P CA 2.231 65.369 63.100 0.063 0.000 0.783 432 P CB 0.064 31.814 31.700 0.084 0.000 0.771 433 T N -4.399 110.239 114.554 0.139 0.000 3.081 433 T HA 0.347 4.696 4.350 -0.002 0.000 0.250 433 T C 0.974 175.725 174.700 0.085 0.000 1.100 433 T CA -0.146 62.024 62.100 0.117 0.000 1.038 433 T CB -0.544 68.414 68.868 0.149 0.000 0.962 433 T HN 0.016 nan 8.240 nan 0.000 0.516 434 A N 1.582 124.448 122.820 0.076 0.000 2.531 434 A HA 0.335 4.654 4.320 -0.002 0.000 0.236 434 A C 0.317 177.915 177.584 0.025 0.000 1.062 434 A CA -0.147 51.904 52.037 0.023 0.000 0.760 434 A CB -0.079 18.925 19.000 0.006 0.000 0.995 434 A HN 0.578 nan 8.150 nan 0.000 0.501 435 E N 1.829 122.051 120.200 0.037 0.000 2.621 435 E HA 0.396 4.745 4.350 -0.002 0.000 0.263 435 E C -1.347 175.349 176.600 0.160 0.000 1.033 435 E CA -0.547 55.917 56.400 0.107 0.000 0.778 435 E CB 0.641 30.442 29.700 0.168 0.000 1.426 435 E HN 0.684 nan 8.360 nan 0.000 0.394 436 I N 2.609 123.226 120.570 0.079 0.000 2.353 436 I HA 0.744 4.912 4.170 -0.002 0.000 0.293 436 I C -1.220 174.899 176.117 0.004 0.000 0.992 436 I CA -0.150 61.154 61.300 0.007 0.000 1.268 436 I CB 1.320 39.238 38.000 -0.137 0.000 1.387 436 I HN 0.421 nan 8.210 nan 0.000 0.478 437 A N 5.589 128.450 122.820 0.068 0.000 2.549 437 A HA 0.511 4.829 4.320 -0.002 0.000 0.297 437 A C 0.383 177.947 177.584 -0.034 0.000 1.061 437 A CA -0.115 51.902 52.037 -0.034 0.000 0.690 437 A CB 1.341 20.226 19.000 -0.191 0.000 1.287 437 A HN 1.091 nan 8.150 nan 0.000 0.402 438 V N 1.036 120.943 119.914 -0.012 0.000 2.546 438 V HA 0.047 4.166 4.120 -0.002 0.000 0.254 438 V C 0.899 177.005 176.094 0.019 0.000 1.076 438 V CA 3.182 65.494 62.300 0.020 0.000 1.087 438 V CB -0.275 31.575 31.823 0.045 0.000 0.674 438 V HN 1.391 nan 8.190 nan 0.000 0.470 439 T N -2.776 111.743 114.554 -0.058 0.000 2.677 439 T HA 0.470 4.819 4.350 -0.002 0.000 0.305 439 T C -0.157 174.339 174.700 -0.340 0.000 1.569 439 T CA -0.038 62.009 62.100 -0.088 0.000 0.984 439 T CB 0.760 69.595 68.868 -0.056 0.000 1.629 439 T HN 0.609 nan 8.240 nan 0.000 0.494 440 G N 2.706 111.339 108.800 -0.278 0.000 2.265 440 G HA2 0.336 4.295 3.960 -0.002 0.000 0.240 440 G HA3 0.336 4.295 3.960 -0.002 0.000 0.240 440 G C -1.032 173.666 174.900 -0.337 0.000 1.270 440 G CA -0.486 44.374 45.100 -0.400 0.000 0.901 440 G HN 0.560 nan 8.290 nan 0.000 0.507 441 P HA -0.229 nan 4.420 nan 0.000 0.217 441 P C 1.279 178.451 177.300 -0.212 0.000 1.151 441 P CA 1.490 64.487 63.100 -0.172 0.000 0.849 441 P CB 0.348 32.064 31.700 0.027 0.000 0.787 442 E N -0.123 120.000 120.200 -0.129 0.000 2.031 442 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 442 E C 2.398 178.924 176.600 -0.124 0.000 0.994 442 E CA 1.414 57.753 56.400 -0.102 0.000 0.800 442 E CB -0.946 28.723 29.700 -0.052 0.000 0.752 442 E HN 0.171 nan 8.360 nan 0.000 0.447 443 G N 0.503 109.232 108.800 -0.118 0.000 2.450 443 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 443 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 443 G C 1.558 176.363 174.900 -0.158 0.000 1.130 443 G CA 1.019 46.054 45.100 -0.108 0.000 0.760 443 G HN 0.421 nan 8.290 nan 0.000 0.557 444 A N 0.199 122.867 122.820 -0.253 0.000 1.841 444 A HA 0.114 4.433 4.320 -0.002 0.000 0.214 444 A C 2.592 179.943 177.584 -0.388 0.000 1.195 444 A CA 1.733 53.543 52.037 -0.379 0.000 0.611 444 A CB -0.798 17.817 19.000 -0.643 0.000 0.835 444 A HN 0.241 nan 8.150 nan 0.000 0.443 445 V N 0.112 119.796 119.914 -0.383 0.000 2.324 445 V HA -0.292 3.827 4.120 -0.002 0.000 0.250 445 V C 2.693 178.795 176.094 0.014 0.000 1.060 445 V CA 2.438 64.683 62.300 -0.091 0.000 1.042 445 V CB -0.911 30.862 31.823 -0.083 0.000 0.650 445 V HN 0.507 nan 8.190 nan 0.000 0.450 446 R N -0.174 120.287 120.500 -0.066 0.000 2.115 446 R HA -0.184 4.155 4.340 -0.002 0.000 0.239 446 R C 1.877 178.150 176.300 -0.044 0.000 1.133 446 R CA 2.044 58.119 56.100 -0.041 0.000 0.935 446 R CB -0.891 29.375 30.300 -0.057 0.000 0.853 446 R HN 0.457 nan 8.270 nan 0.000 0.433 447 I N 0.053 120.568 120.570 -0.092 0.000 2.133 447 I HA -0.182 3.986 4.170 -0.002 0.000 0.238 447 I C 2.008 178.032 176.117 -0.154 0.000 1.074 447 I CA 1.183 62.420 61.300 -0.106 0.000 1.342 447 I CB -0.521 37.411 38.000 -0.114 0.000 1.053 447 I HN 0.090 nan 8.210 nan 0.000 0.404 448 L N -1.004 120.066 121.223 -0.255 0.000 2.551 448 L HA -0.208 4.131 4.340 -0.002 0.000 0.230 448 L C 0.783 177.237 176.870 -0.693 0.000 1.163 448 L CA 1.211 55.768 54.840 -0.472 0.000 0.826 448 L CB -0.489 41.190 42.059 -0.633 0.000 0.943 448 L HN 0.367 nan 8.230 nan 0.000 0.452 449 Y N -1.837 118.394 120.300 -0.115 0.000 2.738 449 Y HA 0.270 4.819 4.550 -0.002 0.000 0.249 449 Y C 1.183 177.043 175.900 -0.066 0.000 1.153 449 Y CA -0.584 57.465 58.100 -0.086 0.000 1.165 449 Y CB 0.310 38.715 38.460 -0.091 0.000 1.235 449 Y HN -0.012 nan 8.280 nan 0.000 0.559 450 R N 0.962 121.471 120.500 0.014 0.000 2.571 450 R HA 0.138 4.477 4.340 -0.002 0.000 0.259 450 R C 0.583 176.884 176.300 0.002 0.000 1.226 450 R CA 0.068 56.172 56.100 0.006 0.000 1.157 450 R CB 0.387 30.675 30.300 -0.020 0.000 1.220 450 R HN 0.103 nan 8.270 nan 0.000 0.605 451 K N -0.613 119.786 120.400 -0.002 0.000 3.572 451 K HA -0.258 4.060 4.320 -0.002 0.000 0.306 451 K C 0.412 177.018 176.600 0.010 0.000 1.286 451 K CA 2.126 58.411 56.287 -0.003 0.000 1.010 451 K CB -1.060 31.431 32.500 -0.015 0.000 1.268 451 K HN 0.836 nan 8.250 nan 0.000 0.438 452 E N -0.438 119.778 120.200 0.027 0.000 2.712 452 E HA 0.167 4.515 4.350 -0.002 0.000 0.221 452 E C 0.790 177.413 176.600 0.037 0.000 0.943 452 E CA -0.021 56.403 56.400 0.040 0.000 1.259 452 E CB 0.450 30.195 29.700 0.075 0.000 1.167 452 E HN 0.137 nan 8.360 nan 0.000 0.569 453 I N 0.975 121.563 120.570 0.030 0.000 3.462 453 I HA 0.037 4.205 4.170 -0.002 0.000 0.290 453 I C 1.354 177.472 176.117 0.002 0.000 1.236 453 I CA 0.987 62.297 61.300 0.016 0.000 1.418 453 I CB 0.591 38.602 38.000 0.018 0.000 1.102 453 I HN 0.024 nan 8.210 nan 0.000 0.441 454 Q N -1.594 118.208 119.800 0.003 0.000 2.185 454 Q HA 0.148 4.487 4.340 -0.002 0.000 0.234 454 Q C 1.518 177.518 176.000 -0.001 0.000 0.819 454 Q CA 0.001 55.803 55.803 -0.001 0.000 0.961 454 Q CB 0.621 29.357 28.738 -0.003 0.000 1.140 454 Q HN 0.148 nan 8.270 nan 0.000 0.492 455 Q N 0.550 120.352 119.800 0.002 0.000 2.396 455 Q HA 0.347 4.686 4.340 -0.002 0.000 0.220 455 Q C -0.040 175.961 176.000 0.003 0.000 0.900 455 Q CA 0.324 56.128 55.803 0.002 0.000 0.925 455 Q CB 0.548 29.288 28.738 0.003 0.000 1.065 455 Q HN 0.307 nan 8.270 nan 0.000 0.535 456 A N 0.009 122.832 122.820 0.004 0.000 2.445 456 A HA 0.226 4.545 4.320 -0.002 0.000 0.242 456 A C 0.669 178.253 177.584 -0.001 0.000 1.075 456 A CA 0.251 52.290 52.037 0.003 0.000 0.777 456 A CB 0.341 19.343 19.000 0.004 0.000 1.013 456 A HN 0.279 nan 8.150 nan 0.000 0.493 457 S N 1.361 117.059 115.700 -0.002 0.000 2.803 457 S HA 0.001 4.470 4.470 -0.002 0.000 0.226 457 S C 0.029 174.625 174.600 -0.006 0.000 0.962 457 S CA 0.346 58.544 58.200 -0.004 0.000 0.968 457 S CB -0.807 62.392 63.200 -0.003 0.000 0.786 457 S HN 0.663 nan 8.310 nan 0.000 0.527 458 N N 1.919 120.614 118.700 -0.008 0.000 2.444 458 N HA 0.352 5.090 4.740 -0.002 0.000 0.262 458 N C -1.905 173.597 175.510 -0.014 0.000 0.974 458 N CA -1.536 51.506 53.050 -0.013 0.000 0.933 458 N CB 1.074 39.550 38.487 -0.018 0.000 1.137 458 N HN -0.095 nan 8.380 nan 0.000 0.498 459 P HA -0.164 nan 4.420 nan 0.000 0.217 459 P C -0.381 176.910 177.300 -0.016 0.000 0.876 459 P CA 1.387 64.479 63.100 -0.013 0.000 1.034 459 P CB 0.251 31.944 31.700 -0.013 0.000 0.655 460 D N -3.198 117.191 120.400 -0.019 0.000 2.740 460 D HA 0.046 4.685 4.640 -0.002 0.000 0.305 460 D C -0.059 176.224 176.300 -0.029 0.000 1.583 460 D CA -0.046 53.940 54.000 -0.023 0.000 0.790 460 D CB -0.091 40.697 40.800 -0.019 0.000 1.187 460 D HN 0.118 nan 8.370 nan 0.000 0.447 461 D N 0.685 121.066 120.400 -0.031 0.000 2.350 461 D HA -0.035 4.603 4.640 -0.002 0.000 0.213 461 D C 2.416 178.684 176.300 -0.052 0.000 1.031 461 D CA 0.358 54.337 54.000 -0.036 0.000 0.861 461 D CB 1.192 41.974 40.800 -0.029 0.000 0.926 461 D HN 0.162 nan 8.370 nan 0.000 0.520 462 V N -0.467 119.411 119.914 -0.060 0.000 2.427 462 V HA -0.151 3.968 4.120 -0.002 0.000 0.248 462 V C 2.286 178.304 176.094 -0.127 0.000 1.051 462 V CA 0.825 63.069 62.300 -0.093 0.000 1.048 462 V CB -0.834 30.938 31.823 -0.085 0.000 0.666 462 V HN 0.143 nan 8.190 nan 0.000 0.456 463 L N -0.158 121.009 121.223 -0.095 0.000 2.127 463 L HA -0.129 4.209 4.340 -0.002 0.000 0.211 463 L C 2.496 179.307 176.870 -0.098 0.000 1.089 463 L CA 2.109 56.890 54.840 -0.097 0.000 0.757 463 L CB -0.824 41.200 42.059 -0.058 0.000 0.899 463 L HN 0.365 nan 8.230 nan 0.000 0.434 464 K N -0.341 120.013 120.400 -0.076 0.000 2.243 464 K HA -0.107 4.212 4.320 -0.002 0.000 0.201 464 K C 1.914 178.471 176.600 -0.071 0.000 1.051 464 K CA 0.755 57.006 56.287 -0.060 0.000 0.970 464 K CB 0.040 32.517 32.500 -0.039 0.000 0.755 464 K HN 0.518 nan 8.250 nan 0.000 0.465 465 Q N 0.397 120.139 119.800 -0.096 0.000 2.033 465 Q HA -0.047 4.292 4.340 -0.002 0.000 0.196 465 Q C 1.709 177.617 176.000 -0.152 0.000 0.970 465 Q CA 0.873 56.615 55.803 -0.102 0.000 0.828 465 Q CB 0.217 28.895 28.738 -0.100 0.000 0.895 465 Q HN -0.020 nan 8.270 nan 0.000 0.440 466 R N 0.424 120.761 120.500 -0.272 0.000 2.237 466 R HA -0.040 4.299 4.340 -0.002 0.000 0.219 466 R C 2.011 178.155 176.300 -0.260 0.000 1.080 466 R CA 0.645 56.464 56.100 -0.468 0.000 0.995 466 R CB -0.607 29.050 30.300 -1.072 0.000 0.875 466 R HN 0.446 nan 8.270 nan 0.000 0.462 467 I N 0.308 120.787 120.570 -0.152 0.000 2.500 467 I HA -0.148 4.020 4.170 -0.002 0.000 0.252 467 I C 1.904 178.032 176.117 0.019 0.000 1.142 467 I CA 0.840 62.109 61.300 -0.052 0.000 1.451 467 I CB 0.004 37.973 38.000 -0.051 0.000 1.093 467 I HN 0.093 nan 8.210 nan 0.000 0.430 468 A N -0.053 122.761 122.820 -0.011 0.000 1.930 468 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 468 A C 2.223 179.820 177.584 0.022 0.000 1.176 468 A CA 1.421 53.466 52.037 0.013 0.000 0.632 468 A CB -0.504 18.493 19.000 -0.005 0.000 0.819 468 A HN 0.524 nan 8.150 nan 0.000 0.445 469 E N -1.394 118.805 120.200 -0.002 0.000 2.051 469 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 469 E C 1.826 178.449 176.600 0.038 0.000 0.991 469 E CA 1.429 57.833 56.400 0.007 0.000 0.799 469 E CB -0.384 29.300 29.700 -0.026 0.000 0.748 469 E HN 0.646 nan 8.360 nan 0.000 0.449 470 Y N 1.352 121.613 120.300 -0.065 0.000 2.165 470 Y HA -0.191 4.357 4.550 -0.002 0.000 0.286 470 Y C 2.212 178.097 175.900 -0.026 0.000 1.155 470 Y CA 2.090 60.139 58.100 -0.085 0.000 1.164 470 Y CB -0.022 38.390 38.460 -0.079 0.000 0.978 470 Y HN -0.044 nan 8.280 nan 0.000 0.513 471 R N -0.398 120.154 120.500 0.086 0.000 2.115 471 R HA -0.149 4.190 4.340 -0.002 0.000 0.230 471 R C 2.131 178.445 176.300 0.024 0.000 1.111 471 R CA 1.491 57.621 56.100 0.052 0.000 0.976 471 R CB -0.210 30.148 30.300 0.096 0.000 0.870 471 R HN 0.092 nan 8.270 nan 0.000 0.445 472 K N 1.236 121.653 120.400 0.028 0.000 2.167 472 K HA -0.027 4.291 4.320 -0.002 0.000 0.203 472 K C 1.811 178.445 176.600 0.057 0.000 1.052 472 K CA 0.779 57.095 56.287 0.048 0.000 0.956 472 K CB -0.029 32.496 32.500 0.043 0.000 0.735 472 K HN 0.195 nan 8.250 nan 0.000 0.451 473 L N -1.639 119.593 121.223 0.014 0.000 2.249 473 L HA 0.219 4.558 4.340 -0.002 0.000 0.207 473 L C 1.404 178.398 176.870 0.206 0.000 1.090 473 L CA 1.104 55.983 54.840 0.066 0.000 0.802 473 L CB 0.017 42.061 42.059 -0.025 0.000 0.947 473 L HN 0.158 nan 8.230 nan 0.000 0.453 474 F N -0.570 119.118 119.950 -0.436 0.000 2.581 474 F HA 0.368 4.894 4.527 -0.002 0.000 0.278 474 F C 1.795 177.406 175.800 -0.316 0.000 1.000 474 F CA -0.103 57.551 58.000 -0.576 0.000 1.230 474 F CB 0.226 38.532 39.000 -1.156 0.000 1.008 474 F HN -0.059 nan 8.300 nan 0.000 0.695 475 A N 2.201 124.992 122.820 -0.047 0.000 3.065 475 A HA 0.116 4.435 4.320 -0.002 0.000 0.262 475 A C -0.761 176.861 177.584 0.062 0.000 1.901 475 A CA 0.350 52.410 52.037 0.038 0.000 1.475 475 A CB -2.032 17.020 19.000 0.087 0.000 0.984 475 A HN 0.586 nan 8.150 nan 0.000 0.618 476 N N -2.009 116.721 118.700 0.049 0.000 2.371 476 N HA 0.457 5.196 4.740 -0.002 0.000 0.280 476 N C -2.816 172.685 175.510 -0.014 0.000 1.084 476 N CA -1.723 51.363 53.050 0.060 0.000 0.892 476 N CB 1.183 39.779 38.487 0.181 0.000 1.653 476 N HN -0.179 nan 8.380 nan 0.000 0.480 477 P HA -0.148 nan 4.420 nan 0.000 0.218 477 P C 0.322 177.482 177.300 -0.234 0.000 1.146 477 P CA 1.206 64.156 63.100 -0.250 0.000 0.813 477 P CB -0.091 31.373 31.700 -0.395 0.000 0.778 478 Y N -3.242 117.109 120.300 0.085 0.000 2.421 478 Y HA -0.113 4.435 4.550 -0.002 0.000 0.292 478 Y C 2.385 178.322 175.900 0.063 0.000 1.136 478 Y CA 0.261 58.400 58.100 0.064 0.000 1.255 478 Y CB -1.254 37.242 38.460 0.060 0.000 0.991 478 Y HN 0.080 nan 8.280 nan 0.000 0.552 479 W N 0.633 121.929 121.300 -0.007 0.000 2.408 479 W HA -0.063 4.596 4.660 -0.002 0.000 0.311 479 W C 2.505 178.942 176.519 -0.138 0.000 1.190 479 W CA 2.185 59.456 57.345 -0.123 0.000 1.321 479 W CB -0.491 28.765 29.460 -0.339 0.000 1.143 479 W HN -0.067 nan 8.180 nan 0.000 0.501 480 A N 0.678 123.618 122.820 0.200 0.000 1.940 480 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 480 A C 2.031 179.563 177.584 -0.087 0.000 1.176 480 A CA 2.447 54.519 52.037 0.058 0.000 0.631 480 A CB -1.488 17.585 19.000 0.122 0.000 0.814 480 A HN 0.418 nan 8.150 nan 0.000 0.446 481 A N -0.404 122.389 122.820 -0.046 0.000 1.969 481 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 481 A C 1.870 179.405 177.584 -0.082 0.000 1.169 481 A CA 1.456 53.469 52.037 -0.040 0.000 0.635 481 A CB -0.423 18.592 19.000 0.026 0.000 0.810 481 A HN 0.624 nan 8.150 nan 0.000 0.445 482 E N -0.468 119.650 120.200 -0.136 0.000 2.347 482 E HA -0.084 4.264 4.350 -0.002 0.000 0.196 482 E C 0.933 177.369 176.600 -0.274 0.000 1.008 482 E CA 0.543 56.833 56.400 -0.184 0.000 0.852 482 E CB 0.091 29.662 29.700 -0.214 0.000 0.783 482 E HN 0.304 nan 8.360 nan 0.000 0.505 483 K N -0.658 119.522 120.400 -0.367 0.000 2.374 483 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 483 K C 1.076 177.554 176.600 -0.202 0.000 1.023 483 K CA 0.580 56.649 56.287 -0.364 0.000 1.103 483 K CB 1.079 33.233 32.500 -0.577 0.000 0.848 483 K HN 0.223 nan 8.250 nan 0.000 0.528 484 G N 1.237 109.947 108.800 -0.149 0.000 2.179 484 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 484 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 484 G C 0.781 175.631 174.900 -0.083 0.000 0.977 484 G CA 0.287 45.328 45.100 -0.098 0.000 0.641 484 G HN 0.208 nan 8.290 nan 0.000 0.533 485 L N 0.225 121.398 121.223 -0.082 0.000 2.093 485 L HA 0.256 4.594 4.340 -0.002 0.000 0.208 485 L C 1.854 178.698 176.870 -0.043 0.000 1.085 485 L CA 2.064 56.881 54.840 -0.037 0.000 0.755 485 L CB -0.495 41.572 42.059 0.012 0.000 0.904 485 L HN 0.875 nan 8.230 nan 0.000 0.435 486 V N -4.874 115.006 119.914 -0.057 0.000 2.680 486 V HA 0.431 4.550 4.120 -0.002 0.000 0.309 486 V C 0.601 176.630 176.094 -0.109 0.000 1.052 486 V CA -0.833 61.418 62.300 -0.082 0.000 0.908 486 V CB 1.819 33.616 31.823 -0.044 0.000 1.001 486 V HN 0.008 nan 8.190 nan 0.000 0.431 487 D N 1.725 122.005 120.400 -0.200 0.000 2.183 487 D HA 0.086 4.724 4.640 -0.002 0.000 0.203 487 D C 0.180 176.436 176.300 -0.072 0.000 0.969 487 D CA 1.825 55.713 54.000 -0.187 0.000 0.842 487 D CB 0.408 40.997 40.800 -0.351 0.000 0.957 487 D HN 0.867 nan 8.370 nan 0.000 0.484 488 D N -1.681 118.706 120.400 -0.022 0.000 2.728 488 D HA 0.123 4.762 4.640 -0.002 0.000 0.249 488 D C -1.535 174.870 176.300 0.175 0.000 1.225 488 D CA -0.512 53.565 54.000 0.128 0.000 0.748 488 D CB 1.663 42.609 40.800 0.243 0.000 1.326 488 D HN -0.341 nan 8.370 nan 0.000 0.426 489 V N 2.594 122.595 119.914 0.146 0.000 2.472 489 V HA 0.634 4.753 4.120 -0.002 0.000 0.290 489 V C 0.295 176.478 176.094 0.149 0.000 1.037 489 V CA -0.601 61.765 62.300 0.110 0.000 0.908 489 V CB 1.411 33.242 31.823 0.014 0.000 0.985 489 V HN 0.552 nan 8.190 nan 0.000 0.454 490 I N 1.914 122.573 120.570 0.148 0.000 2.934 490 I HA 0.507 4.676 4.170 -0.002 0.000 0.306 490 I C -0.197 175.898 176.117 -0.037 0.000 1.110 490 I CA -0.772 60.574 61.300 0.075 0.000 1.019 490 I CB 2.657 40.699 38.000 0.069 0.000 1.227 490 I HN 0.638 nan 8.210 nan 0.000 0.434 491 E N 6.251 126.390 120.200 -0.101 0.000 2.217 491 E HA 0.132 4.481 4.350 -0.002 0.000 0.279 491 E C -1.878 174.489 176.600 -0.389 0.000 1.068 491 E CA -1.404 54.872 56.400 -0.207 0.000 0.882 491 E CB 0.973 30.590 29.700 -0.137 0.000 1.039 491 E HN 0.380 nan 8.360 nan 0.000 0.418 492 P HA -0.333 nan 4.420 nan 0.000 0.222 492 P C 1.079 178.043 177.300 -0.561 0.000 1.159 492 P CA 1.996 64.353 63.100 -1.237 0.000 0.920 492 P CB 0.073 30.906 31.700 -1.445 0.000 0.793 493 K N -1.407 118.778 120.400 -0.359 0.000 2.442 493 K HA -0.140 4.179 4.320 -0.002 0.000 0.198 493 K C 0.924 177.451 176.600 -0.122 0.000 1.044 493 K CA 1.623 57.796 56.287 -0.190 0.000 0.948 493 K CB -0.566 31.848 32.500 -0.143 0.000 0.762 493 K HN 0.135 nan 8.250 nan 0.000 0.472 494 D N 0.943 121.262 120.400 -0.135 0.000 2.350 494 D HA -0.008 4.630 4.640 -0.002 0.000 0.213 494 D C 1.171 177.433 176.300 -0.063 0.000 1.031 494 D CA 0.530 54.477 54.000 -0.088 0.000 0.861 494 D CB 0.172 40.915 40.800 -0.094 0.000 0.926 494 D HN 0.192 nan 8.370 nan 0.000 0.520 495 T N 0.964 115.509 114.554 -0.016 0.000 2.649 495 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 495 T C 1.923 176.639 174.700 0.028 0.000 1.036 495 T CA 1.458 63.604 62.100 0.078 0.000 1.157 495 T CB 0.010 69.041 68.868 0.272 0.000 0.861 495 T HN 0.216 nan 8.240 nan 0.000 0.445 496 R N 0.648 121.165 120.500 0.029 0.000 2.062 496 R HA -0.028 4.310 4.340 -0.002 0.000 0.231 496 R C 2.688 178.992 176.300 0.006 0.000 1.136 496 R CA 1.266 57.383 56.100 0.029 0.000 0.948 496 R CB -0.113 30.208 30.300 0.035 0.000 0.845 496 R HN 0.333 nan 8.270 nan 0.000 0.430 497 R N -0.136 120.356 120.500 -0.014 0.000 2.103 497 R HA -0.131 4.208 4.340 -0.002 0.000 0.242 497 R C 2.281 178.554 176.300 -0.045 0.000 1.142 497 R CA 1.770 57.857 56.100 -0.022 0.000 0.960 497 R CB -0.424 29.857 30.300 -0.031 0.000 0.858 497 R HN 0.154 nan 8.270 nan 0.000 0.439 498 V N 1.256 121.108 119.914 -0.104 0.000 2.358 498 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 498 V C 2.263 178.280 176.094 -0.129 0.000 1.047 498 V CA 1.348 63.523 62.300 -0.209 0.000 1.035 498 V CB -0.333 31.210 31.823 -0.465 0.000 0.658 498 V HN 0.245 nan 8.190 nan 0.000 0.452 499 I N -0.266 120.270 120.570 -0.056 0.000 2.315 499 I HA -0.135 4.033 4.170 -0.002 0.000 0.248 499 I C 2.473 178.619 176.117 0.050 0.000 1.117 499 I CA 1.289 62.605 61.300 0.025 0.000 1.404 499 I CB -1.136 36.897 38.000 0.055 0.000 1.071 499 I HN 0.159 nan 8.210 nan 0.000 0.419 500 V N 1.564 121.501 119.914 0.039 0.000 2.255 500 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 500 V C 2.873 178.999 176.094 0.053 0.000 1.051 500 V CA 2.048 64.380 62.300 0.054 0.000 1.018 500 V CB -1.216 30.635 31.823 0.046 0.000 0.641 500 V HN 0.452 nan 8.190 nan 0.000 0.445 501 A N 0.462 123.303 122.820 0.035 0.000 1.865 501 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 501 A C 2.448 180.071 177.584 0.064 0.000 1.191 501 A CA 2.166 54.228 52.037 0.042 0.000 0.623 501 A CB -1.442 17.575 19.000 0.029 0.000 0.826 501 A HN 0.552 nan 8.150 nan 0.000 0.444 502 G N -0.250 108.597 108.800 0.080 0.000 2.476 502 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 502 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 502 G C 1.564 176.523 174.900 0.099 0.000 1.164 502 G CA 1.149 46.320 45.100 0.118 0.000 0.768 502 G HN 0.436 nan 8.290 nan 0.000 0.560 503 L N 0.265 121.544 121.223 0.094 0.000 2.093 503 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 503 L C 2.868 179.787 176.870 0.081 0.000 1.085 503 L CA 1.286 56.182 54.840 0.093 0.000 0.755 503 L CB -0.390 41.731 42.059 0.104 0.000 0.904 503 L HN 0.318 nan 8.230 nan 0.000 0.435 504 E N 0.758 121.002 120.200 0.074 0.000 2.058 504 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 504 E C 2.153 178.785 176.600 0.054 0.000 0.997 504 E CA 1.596 58.033 56.400 0.062 0.000 0.801 504 E CB -0.152 29.581 29.700 0.054 0.000 0.746 504 E HN 0.347 nan 8.360 nan 0.000 0.450 505 M N 0.604 120.237 119.600 0.056 0.000 2.200 505 M HA -0.084 4.394 4.480 -0.002 0.000 0.265 505 M C 2.134 178.464 176.300 0.050 0.000 1.066 505 M CA 1.117 56.447 55.300 0.051 0.000 1.127 505 M CB -0.326 32.307 32.600 0.055 0.000 1.379 505 M HN 0.158 nan 8.290 nan 0.000 0.420 506 L N 0.084 121.341 121.223 0.058 0.000 2.492 506 L HA -0.103 4.236 4.340 -0.002 0.000 0.223 506 L C 2.267 179.168 176.870 0.051 0.000 1.132 506 L CA 0.415 55.287 54.840 0.053 0.000 0.850 506 L CB -0.660 41.435 42.059 0.060 0.000 0.966 506 L HN 0.338 nan 8.230 nan 0.000 0.454 507 K N 1.029 121.462 120.400 0.055 0.000 2.189 507 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 507 K C 1.462 178.088 176.600 0.043 0.000 1.046 507 K CA 2.015 58.335 56.287 0.054 0.000 0.928 507 K CB -0.115 32.417 32.500 0.054 0.000 0.720 507 K HN 0.375 nan 8.250 nan 0.000 0.458 508 T N -1.495 113.081 114.554 0.037 0.000 3.223 508 T HA 0.159 4.508 4.350 -0.002 0.000 0.259 508 T C 0.164 174.882 174.700 0.031 0.000 1.015 508 T CA -0.649 61.469 62.100 0.031 0.000 0.908 508 T CB 0.093 68.977 68.868 0.026 0.000 1.054 508 T HN 0.159 nan 8.240 nan 0.000 0.567 509 K N 1.735 122.154 120.400 0.032 0.000 2.489 509 K HA 0.175 4.493 4.320 -0.002 0.000 0.278 509 K C -0.643 175.971 176.600 0.023 0.000 1.000 509 K CA -0.036 56.267 56.287 0.027 0.000 1.012 509 K CB 0.381 32.895 32.500 0.022 0.000 0.903 509 K HN 0.205 nan 8.250 nan 0.000 0.485 510 R N 2.637 123.155 120.500 0.030 0.000 2.538 510 R HA 0.195 4.534 4.340 -0.002 0.000 0.292 510 R C -0.992 175.333 176.300 0.041 0.000 1.008 510 R CA -0.640 55.483 56.100 0.038 0.000 0.896 510 R CB 1.874 32.209 30.300 0.059 0.000 1.187 510 R HN 0.709 nan 8.270 nan 0.000 0.440 511 E N 1.163 121.347 120.200 -0.028 0.000 2.950 511 E HA 0.526 4.874 4.350 -0.002 0.000 0.234 511 E C -1.329 175.247 176.600 -0.040 0.000 0.936 511 E CA -0.584 55.668 56.400 -0.247 0.000 1.114 511 E CB 0.797 30.310 29.700 -0.312 0.000 1.555 511 E HN 0.412 nan 8.360 nan 0.000 0.488 512 Y N -0.900 119.361 120.300 -0.065 0.000 2.401 512 Y HA 0.648 5.197 4.550 -0.001 0.000 0.330 512 Y C -0.878 174.942 175.900 -0.133 0.000 1.071 512 Y CA -1.224 56.813 58.100 -0.105 0.000 1.049 512 Y CB 0.860 39.238 38.460 -0.137 0.000 1.239 512 Y HN 0.121 nan 8.280 nan 0.000 0.437 513 R N 1.450 121.939 120.500 -0.018 0.000 2.670 513 R HA 0.406 4.744 4.340 -0.002 0.000 0.289 513 R C -1.411 174.856 176.300 -0.055 0.000 0.965 513 R CA -1.748 54.330 56.100 -0.037 0.000 0.899 513 R CB 1.338 31.640 30.300 0.003 0.000 1.173 513 R HN 0.775 nan 8.270 nan 0.000 0.456 514 Y N 3.400 123.718 120.300 0.029 0.000 2.544 514 Y HA 0.091 4.640 4.550 -0.002 0.000 0.330 514 Y C -1.069 174.838 175.900 0.011 0.000 1.136 514 Y CA -0.929 57.184 58.100 0.022 0.000 1.417 514 Y CB 0.007 38.475 38.460 0.014 0.000 1.229 514 Y HN 0.328 nan 8.280 nan 0.000 0.532 515 P HA 0.056 nan 4.420 nan 0.000 0.264 515 P C -1.012 176.327 177.300 0.066 0.000 1.193 515 P CA -0.045 63.102 63.100 0.078 0.000 0.763 515 P CB 0.690 32.423 31.700 0.055 0.000 0.810 516 K N 0.710 121.129 120.400 0.032 0.000 2.625 516 K HA 0.280 4.599 4.320 -0.002 0.000 0.284 516 K C 0.183 176.755 176.600 -0.046 0.000 0.984 516 K CA -1.081 55.198 56.287 -0.013 0.000 0.865 516 K CB 1.136 33.637 32.500 0.001 0.000 1.468 516 K HN -0.063 nan 8.250 nan 0.000 0.407 517 K N 0.010 120.323 120.400 -0.144 0.000 2.097 517 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 517 K C 0.003 176.548 176.600 -0.092 0.000 1.049 517 K CA 2.206 58.395 56.287 -0.164 0.000 0.933 517 K CB -0.334 31.974 32.500 -0.320 0.000 0.717 517 K HN 0.824 nan 8.250 nan 0.000 0.442 518 H N -4.726 114.365 119.070 0.035 0.000 2.831 518 H HA 0.371 4.926 4.556 -0.002 0.000 0.263 518 H C -0.278 175.090 175.328 0.067 0.000 1.457 518 H CA -0.689 55.386 56.048 0.046 0.000 1.130 518 H CB 0.173 29.952 29.762 0.027 0.000 1.789 518 H HN 0.019 nan 8.280 nan 0.000 0.511 519 G N -1.101 107.910 108.800 0.351 0.000 2.671 519 G HA2 0.374 4.333 3.960 -0.002 0.000 0.275 519 G HA3 0.374 4.333 3.960 -0.002 0.000 0.275 519 G C -0.696 174.375 174.900 0.287 0.000 1.368 519 G CA -0.574 44.711 45.100 0.307 0.000 1.044 519 G HN 0.752 nan 8.290 nan 0.000 0.543 520 N N -0.642 118.170 118.700 0.187 0.000 2.679 520 N HA 0.150 4.889 4.740 -0.002 0.000 0.302 520 N C -0.231 175.233 175.510 -0.077 0.000 1.941 520 N CA -0.571 52.515 53.050 0.060 0.000 0.875 520 N CB -0.029 38.505 38.487 0.078 0.000 1.278 520 N HN 0.477 nan 8.380 nan 0.000 0.490 521 I N 0.802 121.139 120.570 -0.389 0.000 2.872 521 I HA 0.148 4.316 4.170 -0.002 0.000 0.291 521 I C -1.797 174.128 176.117 -0.321 0.000 1.216 521 I CA -1.006 59.838 61.300 -0.760 0.000 1.424 521 I CB 0.764 38.007 38.000 -1.262 0.000 1.351 521 I HN 0.245 nan 8.210 nan 0.000 0.592 522 P HA 0.177 nan 4.420 nan 0.000 0.268 522 P C -0.826 176.369 177.300 -0.175 0.000 1.205 522 P CA 0.120 63.134 63.100 -0.144 0.000 0.771 522 P CB 0.601 32.241 31.700 -0.099 0.000 0.858 523 L N 0.000 121.126 121.223 -0.161 0.000 2.949 523 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 523 L CA 0.000 54.747 54.840 -0.154 0.000 0.813 523 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502