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_A 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 0.000 176.593 176.600 -0.012 0.000 0.988 6 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 6 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 7 P HA 0.279 nan 4.420 nan 0.000 0.203 7 P C -2.111 175.184 177.300 -0.008 0.000 1.106 7 P CA 0.065 63.160 63.100 -0.009 0.000 0.918 7 P CB -0.883 30.813 31.700 -0.007 0.000 0.754 8 P HA -0.063 nan 4.420 nan 0.000 0.261 8 P C 1.215 178.510 177.300 -0.008 0.000 1.173 8 P CA 0.246 63.342 63.100 -0.007 0.000 0.760 8 P CB 1.350 33.046 31.700 -0.006 0.000 0.783 9 V N 3.133 123.043 119.914 -0.007 0.000 2.427 9 V HA -0.236 3.872 4.120 -0.020 0.000 0.248 9 V C 2.087 178.178 176.094 -0.006 0.000 1.051 9 V CA 2.059 64.355 62.300 -0.007 0.000 1.048 9 V CB -0.840 30.980 31.823 -0.005 0.000 0.666 9 V HN 0.429 nan 8.190 nan 0.000 0.456 10 E N 0.536 120.734 120.200 -0.005 0.000 2.097 10 E HA -0.266 4.072 4.350 -0.020 0.000 0.196 10 E C 2.137 178.734 176.600 -0.005 0.000 1.000 10 E CA 1.846 58.244 56.400 -0.004 0.000 0.804 10 E CB -0.380 29.319 29.700 -0.003 0.000 0.740 10 E HN 0.606 nan 8.360 nan 0.000 0.454 11 K N 0.477 120.873 120.400 -0.007 0.000 2.155 11 K HA 0.002 4.310 4.320 -0.020 0.000 0.203 11 K C 1.754 178.346 176.600 -0.013 0.000 1.052 11 K CA 0.766 57.047 56.287 -0.009 0.000 0.948 11 K CB -0.167 32.328 32.500 -0.009 0.000 0.728 11 K HN 0.104 nan 8.250 nan 0.000 0.448 12 L N 1.043 122.257 121.223 -0.014 0.000 2.046 12 L HA -0.141 4.187 4.340 -0.020 0.000 0.208 12 L C 2.350 179.208 176.870 -0.020 0.000 1.077 12 L CA 1.557 56.385 54.840 -0.020 0.000 0.747 12 L CB -0.684 41.363 42.059 -0.019 0.000 0.896 12 L HN 0.299 nan 8.230 nan 0.000 0.432 13 I N -2.587 117.976 120.570 -0.012 0.000 2.315 13 I HA -0.205 3.953 4.170 -0.020 0.000 0.248 13 I C 2.100 178.212 176.117 -0.007 0.000 1.117 13 I CA 1.384 62.680 61.300 -0.007 0.000 1.404 13 I CB -0.557 37.441 38.000 -0.002 0.000 1.071 13 I HN 0.233 nan 8.210 nan 0.000 0.419 14 E N 1.228 121.424 120.200 -0.007 0.000 2.110 14 E HA -0.271 4.067 4.350 -0.020 0.000 0.193 14 E C 2.147 178.740 176.600 -0.011 0.000 0.988 14 E CA 1.554 57.950 56.400 -0.005 0.000 0.804 14 E CB -0.184 29.514 29.700 -0.004 0.000 0.745 14 E HN 0.644 nan 8.360 nan 0.000 0.458 15 E N 0.848 121.036 120.200 -0.019 0.000 2.077 15 E HA -0.215 4.123 4.350 -0.020 0.000 0.193 15 E C 2.206 178.781 176.600 -0.042 0.000 0.989 15 E CA 0.662 57.044 56.400 -0.030 0.000 0.800 15 E CB 0.016 29.692 29.700 -0.040 0.000 0.746 15 E HN 0.118 nan 8.360 nan 0.000 0.452 16 L N 1.521 122.721 121.223 -0.040 0.000 2.012 16 L HA -0.175 4.153 4.340 -0.020 0.000 0.210 16 L C 2.331 179.195 176.870 -0.010 0.000 1.073 16 L CA 1.810 56.629 54.840 -0.034 0.000 0.748 16 L CB -0.490 41.563 42.059 -0.010 0.000 0.891 16 L HN 0.001 nan 8.230 nan 0.000 0.431 17 R N -0.784 119.712 120.500 -0.006 0.000 2.103 17 R HA -0.208 4.120 4.340 -0.020 0.000 0.242 17 R C 2.281 178.569 176.300 -0.020 0.000 1.142 17 R CA 2.130 58.227 56.100 -0.005 0.000 0.960 17 R CB -0.454 29.850 30.300 0.007 0.000 0.858 17 R HN 0.598 nan 8.270 nan 0.000 0.439 18 Q N 0.300 120.092 119.800 -0.014 0.000 2.084 18 Q HA -0.116 4.212 4.340 -0.020 0.000 0.202 18 Q C 2.253 178.247 176.000 -0.010 0.000 0.978 18 Q CA 1.180 56.978 55.803 -0.007 0.000 0.844 18 Q CB -0.098 28.640 28.738 -0.000 0.000 0.898 18 Q HN 0.362 nan 8.270 nan 0.000 0.426 19 L N 0.609 121.819 121.223 -0.020 0.000 2.046 19 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 19 L C 2.352 179.234 176.870 0.018 0.000 1.077 19 L CA 1.310 56.145 54.840 -0.008 0.000 0.747 19 L CB -0.375 41.577 42.059 -0.179 0.000 0.896 19 L HN 0.183 nan 8.230 nan 0.000 0.432 20 K N -0.095 120.269 120.400 -0.059 0.000 2.057 20 K HA -0.190 4.118 4.320 -0.020 0.000 0.207 20 K C 2.026 178.136 176.600 -0.816 0.000 1.049 20 K CA 1.300 57.301 56.287 -0.478 0.000 0.931 20 K CB -0.013 32.211 32.500 -0.461 0.000 0.714 20 K HN 0.114 nan 8.250 nan 0.000 0.440 21 E N 0.858 120.840 120.200 -0.363 0.000 2.153 21 E HA -0.172 4.166 4.350 -0.020 0.000 0.194 21 E C 1.692 178.264 176.600 -0.047 0.000 0.988 21 E CA 1.133 57.446 56.400 -0.144 0.000 0.811 21 E CB 0.025 29.723 29.700 -0.003 0.000 0.746 21 E HN 0.195 nan 8.360 nan 0.000 0.466 22 K N 0.085 120.475 120.400 -0.016 0.000 2.062 22 K HA -0.010 4.298 4.320 -0.020 0.000 0.205 22 K C 2.034 178.734 176.600 0.167 0.000 1.051 22 K CA 1.115 57.466 56.287 0.106 0.000 0.941 22 K CB -0.095 32.509 32.500 0.173 0.000 0.719 22 K HN 0.119 nan 8.250 nan 0.000 0.440 23 A N 0.562 123.452 122.820 0.116 0.000 1.933 23 A HA -0.151 4.157 4.320 -0.020 0.000 0.218 23 A C 1.847 179.539 177.584 0.180 0.000 1.175 23 A CA 1.157 53.303 52.037 0.182 0.000 0.628 23 A CB -0.787 18.168 19.000 -0.074 0.000 0.814 23 A HN 0.408 nan 8.150 nan 0.000 0.444 24 Y N 0.370 120.708 120.300 0.062 0.000 2.274 24 Y HA -0.102 4.436 4.550 -0.020 0.000 0.290 24 Y C 2.200 178.126 175.900 0.044 0.000 1.145 24 Y CA 0.917 59.033 58.100 0.026 0.000 1.203 24 Y CB -0.440 38.024 38.460 0.007 0.000 0.984 24 Y HN 0.199 nan 8.280 nan 0.000 0.533 25 K N 0.181 120.712 120.400 0.218 0.000 2.360 25 K HA -0.037 4.271 4.320 -0.020 0.000 0.201 25 K C 1.673 178.345 176.600 0.120 0.000 1.046 25 K CA 0.812 57.188 56.287 0.149 0.000 0.945 25 K CB -0.716 31.865 32.500 0.135 0.000 0.750 25 K HN 0.498 nan 8.250 nan 0.000 0.464 26 G N 0.399 109.285 108.800 0.144 0.000 2.622 26 G HA2 -0.384 3.565 3.960 -0.020 0.000 0.307 26 G HA3 -0.384 3.565 3.960 -0.020 0.000 0.307 26 G C 0.977 175.908 174.900 0.052 0.000 1.226 26 G CA 0.488 45.633 45.100 0.075 0.000 0.997 26 G HN 0.377 nan 8.290 nan 0.000 0.551 27 G N 0.729 109.466 108.800 -0.104 0.000 2.776 27 G HA2 0.534 4.482 3.960 -0.020 0.000 0.209 27 G HA3 0.534 4.482 3.960 -0.020 0.000 0.209 27 G C 1.297 176.240 174.900 0.072 0.000 1.145 27 G CA 1.590 46.626 45.100 -0.106 0.000 0.791 27 G HN 2.547 nan 8.290 nan 0.000 0.530 28 G N -0.491 108.359 108.800 0.083 0.000 2.587 28 G HA2 -0.119 3.829 3.960 -0.020 0.000 0.686 28 G HA3 -0.119 3.829 3.960 -0.020 0.000 0.686 28 G C 0.097 175.033 174.900 0.060 0.000 1.236 28 G CA -0.039 45.113 45.100 0.087 0.000 0.820 28 G HN -0.019 nan 8.290 nan 0.000 0.645 29 D N -0.190 120.247 120.400 0.062 0.000 2.158 29 D HA -0.112 4.516 4.640 -0.020 0.000 0.197 29 D C 2.063 178.397 176.300 0.057 0.000 0.995 29 D CA 1.703 55.737 54.000 0.056 0.000 0.846 29 D CB 0.048 40.884 40.800 0.060 0.000 0.941 29 D HN 0.737 nan 8.370 nan 0.000 0.456 30 E N 0.586 120.820 120.200 0.058 0.000 2.051 30 E HA -0.166 4.172 4.350 -0.020 0.000 0.192 30 E C 2.075 178.729 176.600 0.089 0.000 0.991 30 E CA 0.766 57.203 56.400 0.061 0.000 0.799 30 E CB 0.167 29.890 29.700 0.037 0.000 0.748 30 E HN 0.147 nan 8.360 nan 0.000 0.449 31 R N 0.166 120.714 120.500 0.079 0.000 2.092 31 R HA -0.103 4.225 4.340 -0.020 0.000 0.231 31 R C 2.715 179.100 176.300 0.140 0.000 1.119 31 R CA 1.344 57.527 56.100 0.138 0.000 0.970 31 R CB -0.551 29.795 30.300 0.077 0.000 0.864 31 R HN 0.401 nan 8.270 nan 0.000 0.440 32 I N -0.673 119.911 120.570 0.023 0.000 2.315 32 I HA -0.216 3.942 4.170 -0.020 0.000 0.248 32 I C 2.325 178.314 176.117 -0.214 0.000 1.117 32 I CA 1.526 62.745 61.300 -0.135 0.000 1.404 32 I CB -0.504 37.394 38.000 -0.171 0.000 1.071 32 I HN 0.044 nan 8.210 nan 0.000 0.419 33 Q N -0.101 119.692 119.800 -0.011 0.000 2.124 33 Q HA -0.230 4.099 4.340 -0.020 0.000 0.202 33 Q C 2.162 178.251 176.000 0.147 0.000 0.977 33 Q CA 1.826 57.687 55.803 0.096 0.000 0.850 33 Q CB -0.299 28.517 28.738 0.131 0.000 0.901 33 Q HN 0.632 nan 8.270 nan 0.000 0.429 34 F N 1.355 121.308 119.950 0.006 0.000 2.186 34 F HA -0.179 4.336 4.527 -0.020 0.000 0.299 34 F C 2.306 178.118 175.800 0.020 0.000 1.090 34 F CA 1.878 59.895 58.000 0.027 0.000 1.307 34 F CB -0.359 38.665 39.000 0.039 0.000 1.019 34 F HN 0.133 nan 8.300 nan 0.000 0.489 35 Q N -0.353 119.369 119.800 -0.130 0.000 2.050 35 Q HA -0.212 4.116 4.340 -0.020 0.000 0.202 35 Q C 2.155 178.070 176.000 -0.141 0.000 0.980 35 Q CA 2.289 57.954 55.803 -0.229 0.000 0.840 35 Q CB -0.639 28.016 28.738 -0.140 0.000 0.898 35 Q HN 0.665 nan 8.270 nan 0.000 0.424 36 H N -0.761 118.264 119.070 -0.074 0.000 2.387 36 H HA -0.083 4.461 4.556 -0.020 0.000 0.299 36 H C 2.105 177.389 175.328 -0.073 0.000 1.090 36 H CA 1.084 57.099 56.048 -0.054 0.000 1.332 36 H CB 0.090 29.846 29.762 -0.009 0.000 1.386 36 H HN 0.474 nan 8.280 nan 0.000 0.516 37 S N 0.652 116.378 115.700 0.044 0.000 2.507 37 S HA -0.070 4.389 4.470 -0.020 0.000 0.235 37 S C 1.575 176.127 174.600 -0.080 0.000 0.988 37 S CA 0.779 58.978 58.200 -0.001 0.000 0.944 37 S CB 0.014 63.240 63.200 0.043 0.000 0.762 37 S HN 0.369 nan 8.310 nan 0.000 0.526 38 K N 0.410 120.707 120.400 -0.171 0.000 2.379 38 K HA 0.294 4.602 4.320 -0.020 0.000 0.194 38 K C 1.210 177.738 176.600 -0.121 0.000 1.031 38 K CA 0.430 56.594 56.287 -0.205 0.000 1.037 38 K CB 0.128 32.408 32.500 -0.368 0.000 0.824 38 K HN 0.513 nan 8.250 nan 0.000 0.516 39 G N 1.951 110.714 108.800 -0.060 0.000 2.148 39 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.203 39 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.203 39 G C -0.385 174.532 174.900 0.028 0.000 0.993 39 G CA -0.285 44.810 45.100 -0.008 0.000 0.661 39 G HN 0.196 nan 8.290 nan 0.000 0.518 40 K N -0.146 120.257 120.400 0.004 0.000 2.123 40 K HA 0.803 5.111 4.320 -0.020 0.000 0.248 40 K C 0.383 177.058 176.600 0.125 0.000 0.969 40 K CA -0.798 55.515 56.287 0.043 0.000 0.882 40 K CB 1.760 34.214 32.500 -0.078 0.000 1.080 40 K HN 0.128 nan 8.250 nan 0.000 0.441 41 L N 0.879 122.167 121.223 0.108 0.000 2.387 41 L HA 0.367 4.695 4.340 -0.020 0.000 0.266 41 L C 0.758 177.679 176.870 0.085 0.000 1.059 41 L CA -0.827 54.101 54.840 0.146 0.000 0.801 41 L CB 1.614 43.714 42.059 0.068 0.000 1.223 41 L HN 0.810 nan 8.230 nan 0.000 0.456 42 T N -2.152 112.450 114.554 0.080 0.000 2.849 42 T HA 0.345 4.683 4.350 -0.020 0.000 0.284 42 T C 1.095 175.795 174.700 -0.000 0.000 1.004 42 T CA -0.100 62.004 62.100 0.006 0.000 1.021 42 T CB 1.499 70.355 68.868 -0.020 0.000 1.013 42 T HN 0.647 nan 8.240 nan 0.000 0.527 43 A N 1.266 124.081 122.820 -0.007 0.000 1.892 43 A HA -0.135 4.173 4.320 -0.020 0.000 0.218 43 A C 2.561 180.096 177.584 -0.082 0.000 1.188 43 A CA 1.600 53.621 52.037 -0.027 0.000 0.631 43 A CB -0.796 18.197 19.000 -0.012 0.000 0.822 43 A HN 0.909 nan 8.150 nan 0.000 0.447 44 R N -0.629 119.818 120.500 -0.089 0.000 2.115 44 R HA -0.062 4.266 4.340 -0.020 0.000 0.226 44 R C 2.074 178.302 176.300 -0.120 0.000 1.100 44 R CA 1.317 57.330 56.100 -0.146 0.000 0.980 44 R CB -0.225 29.984 30.300 -0.152 0.000 0.875 44 R HN 0.698 nan 8.270 nan 0.000 0.445 45 E N 0.272 120.437 120.200 -0.058 0.000 2.106 45 E HA -0.155 4.183 4.350 -0.020 0.000 0.192 45 E C 2.013 178.582 176.600 -0.052 0.000 0.984 45 E CA 0.911 57.291 56.400 -0.034 0.000 0.806 45 E CB 0.050 29.768 29.700 0.031 0.000 0.750 45 E HN 0.258 nan 8.360 nan 0.000 0.458 46 R N 0.491 120.957 120.500 -0.057 0.000 2.075 46 R HA -0.064 4.264 4.340 -0.020 0.000 0.232 46 R C 2.417 178.661 176.300 -0.094 0.000 1.126 46 R CA 0.879 56.937 56.100 -0.071 0.000 0.963 46 R CB -0.242 30.020 30.300 -0.063 0.000 0.858 46 R HN 0.143 nan 8.270 nan 0.000 0.435 47 L N 0.041 121.188 121.223 -0.127 0.000 2.056 47 L HA -0.132 4.196 4.340 -0.020 0.000 0.207 47 L C 2.643 179.501 176.870 -0.019 0.000 1.078 47 L CA 1.219 55.985 54.840 -0.123 0.000 0.749 47 L CB -0.588 41.206 42.059 -0.442 0.000 0.901 47 L HN 0.263 nan 8.230 nan 0.000 0.433 48 A N -0.270 122.503 122.820 -0.078 0.000 1.978 48 A HA -0.183 4.125 4.320 -0.020 0.000 0.220 48 A C 2.152 179.724 177.584 -0.021 0.000 1.170 48 A CA 1.359 53.374 52.037 -0.036 0.000 0.636 48 A CB -0.462 18.499 19.000 -0.064 0.000 0.810 48 A HN 0.247 nan 8.150 nan 0.000 0.448 49 L N -1.011 120.181 121.223 -0.051 0.000 2.027 49 L HA -0.108 4.220 4.340 -0.020 0.000 0.206 49 L C 2.439 179.250 176.870 -0.099 0.000 1.074 49 L CA 1.767 56.566 54.840 -0.069 0.000 0.745 49 L CB -1.341 40.670 42.059 -0.080 0.000 0.898 49 L HN 0.475 nan 8.230 nan 0.000 0.433 50 L N -1.299 119.838 121.223 -0.143 0.000 2.017 50 L HA -0.079 4.249 4.340 -0.020 0.000 0.208 50 L C 0.639 177.274 176.870 -0.391 0.000 1.073 50 L CA 1.284 55.941 54.840 -0.305 0.000 0.745 50 L CB -0.481 41.309 42.059 -0.449 0.000 0.894 50 L HN -0.068 nan 8.230 nan 0.000 0.432 51 F N 0.693 120.598 119.950 -0.075 0.000 2.375 51 F HA 0.203 4.718 4.527 -0.020 0.000 0.333 51 F C 0.709 176.483 175.800 -0.044 0.000 1.104 51 F CA -1.023 56.954 58.000 -0.038 0.000 1.149 51 F CB 0.105 39.113 39.000 0.013 0.000 1.190 51 F HN -0.097 nan 8.300 nan 0.000 0.533 52 D N 3.062 123.542 120.400 0.133 0.000 2.686 52 D HA -0.081 4.547 4.640 -0.020 0.000 0.278 52 D C -0.371 175.963 176.300 0.056 0.000 1.453 52 D CA 0.548 54.582 54.000 0.057 0.000 1.348 52 D CB -0.943 39.887 40.800 0.050 0.000 1.158 52 D HN 0.382 nan 8.370 nan 0.000 0.559 53 D N 0.905 121.325 120.400 0.033 0.000 3.360 53 D HA 0.095 4.723 4.640 -0.020 0.000 0.192 53 D C 1.667 177.969 176.300 0.005 0.000 1.037 53 D CA 1.834 55.843 54.000 0.015 0.000 0.720 53 D CB 0.201 40.995 40.800 -0.011 0.000 1.140 53 D HN 0.601 nan 8.370 nan 0.000 0.529 54 G N 0.862 109.658 108.800 -0.006 0.000 2.159 54 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.227 54 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.227 54 G C -0.198 174.681 174.900 -0.035 0.000 0.986 54 G CA -0.062 45.024 45.100 -0.024 0.000 0.651 54 G HN 0.481 nan 8.290 nan 0.000 0.523 55 K N -0.730 119.656 120.400 -0.024 0.000 2.616 55 K HA 0.544 4.852 4.320 -0.020 0.000 0.255 55 K C -1.862 174.678 176.600 -0.101 0.000 0.995 55 K CA -0.475 55.768 56.287 -0.074 0.000 0.860 55 K CB 1.781 34.234 32.500 -0.079 0.000 1.264 55 K HN 0.387 nan 8.250 nan 0.000 0.451 56 F N 1.892 121.601 119.950 -0.402 0.000 2.588 56 F HA 0.336 4.851 4.527 -0.020 0.000 0.318 56 F C -1.162 174.248 175.800 -0.650 0.000 1.155 56 F CA -0.651 56.976 58.000 -0.623 0.000 0.967 56 F CB 1.623 40.289 39.000 -0.558 0.000 1.236 56 F HN 0.406 nan 8.300 nan 0.000 0.455 57 N N 4.671 122.413 118.700 -1.596 0.000 2.500 57 N HA 0.171 4.899 4.740 -0.020 0.000 0.236 57 N C -1.145 173.509 175.510 -1.427 0.000 1.022 57 N CA -0.609 51.538 53.050 -1.505 0.000 0.935 57 N CB 1.182 38.282 38.487 -2.313 0.000 1.147 57 N HN 0.604 nan 8.380 nan 0.000 0.512 58 E N 3.394 123.143 120.200 -0.751 0.000 2.301 58 E HA 0.336 4.674 4.350 -0.020 0.000 0.275 58 E C -0.533 175.943 176.600 -0.206 0.000 1.030 58 E CA -0.739 55.434 56.400 -0.378 0.000 0.852 58 E CB 0.785 30.431 29.700 -0.089 0.000 1.060 58 E HN 0.553 nan 8.360 nan 0.000 0.401 59 I N 1.180 121.715 120.570 -0.059 0.000 2.603 59 I HA 0.376 4.534 4.170 -0.020 0.000 0.300 59 I C -0.072 176.072 176.117 0.044 0.000 1.017 59 I CA -1.230 60.093 61.300 0.038 0.000 1.098 59 I CB 1.449 39.538 38.000 0.149 0.000 1.279 59 I HN 0.757 nan 8.210 nan 0.000 0.437 60 M N 2.598 122.228 119.600 0.050 0.000 2.206 60 M HA -0.219 4.249 4.480 -0.020 0.000 0.197 60 M C 1.144 177.461 176.300 0.028 0.000 0.375 60 M CA 1.058 56.394 55.300 0.059 0.000 0.410 60 M CB -1.331 31.313 32.600 0.074 0.000 1.204 60 M HN 1.034 nan 8.290 nan 0.000 0.932 61 T N -1.642 112.877 114.554 -0.059 0.000 2.867 61 T HA -0.047 4.291 4.350 -0.020 0.000 0.268 61 T C 0.926 175.491 174.700 -0.224 0.000 1.057 61 T CA 1.667 63.655 62.100 -0.186 0.000 1.136 61 T CB -0.087 68.557 68.868 -0.373 0.000 0.874 61 T HN 0.627 nan 8.240 nan 0.000 0.466 62 F N 1.523 121.478 119.950 0.008 0.000 2.749 62 F HA 0.556 5.071 4.527 -0.020 0.000 0.300 62 F C 1.545 177.466 175.800 0.201 0.000 1.103 62 F CA -0.535 57.479 58.000 0.022 0.000 1.342 62 F CB -0.020 38.878 39.000 -0.169 0.000 1.098 62 F HN 0.163 nan 8.300 nan 0.000 0.586 63 A N 1.451 124.435 122.820 0.273 0.000 2.580 63 A HA 0.288 4.596 4.320 -0.020 0.000 0.244 63 A C 0.614 178.325 177.584 0.212 0.000 1.045 63 A CA 0.584 52.745 52.037 0.206 0.000 0.761 63 A CB -0.477 18.602 19.000 0.131 0.000 0.962 63 A HN 0.317 nan 8.150 nan 0.000 0.512 64 T N 0.080 114.741 114.554 0.178 0.000 2.905 64 T HA 0.654 4.992 4.350 -0.020 0.000 0.283 64 T C 0.357 175.112 174.700 0.092 0.000 1.031 64 T CA -0.061 62.121 62.100 0.136 0.000 1.002 64 T CB 1.220 70.142 68.868 0.091 0.000 1.200 64 T HN 0.791 nan 8.240 nan 0.000 0.560 65 T N -0.654 113.946 114.554 0.077 0.000 2.899 65 T HA 0.303 4.641 4.350 -0.020 0.000 0.295 65 T C 0.797 175.521 174.700 0.041 0.000 1.033 65 T CA -0.481 61.654 62.100 0.060 0.000 1.084 65 T CB 0.328 69.232 68.868 0.061 0.000 0.979 65 T HN 0.646 nan 8.240 nan 0.000 0.532 66 R N 1.773 122.294 120.500 0.035 0.000 2.437 66 R HA 0.380 4.708 4.340 -0.020 0.000 0.257 66 R C 0.848 177.163 176.300 0.026 0.000 0.927 66 R CA -0.367 55.749 56.100 0.027 0.000 1.078 66 R CB 0.425 30.741 30.300 0.026 0.000 1.161 66 R HN 0.648 nan 8.270 nan 0.000 0.529 67 A N 0.953 123.792 122.820 0.031 0.000 2.425 67 A HA 0.130 4.439 4.320 -0.020 0.000 0.242 67 A C 1.156 178.764 177.584 0.041 0.000 1.077 67 A CA 0.570 52.631 52.037 0.040 0.000 0.781 67 A CB 0.429 19.457 19.000 0.048 0.000 1.020 67 A HN 0.258 nan 8.150 nan 0.000 0.494 68 T N -0.968 113.616 114.554 0.049 0.000 2.954 68 T HA 0.202 4.540 4.350 -0.020 0.000 0.252 68 T C 0.337 175.069 174.700 0.054 0.000 0.983 68 T CA 0.376 62.498 62.100 0.037 0.000 0.941 68 T CB -0.270 68.610 68.868 0.019 0.000 1.141 68 T HN 0.703 nan 8.240 nan 0.000 0.500 69 E N 0.609 120.871 120.200 0.104 0.000 2.390 69 E HA 0.411 4.749 4.350 -0.020 0.000 0.261 69 E C -0.563 176.213 176.600 0.292 0.000 1.076 69 E CA -0.488 56.004 56.400 0.153 0.000 0.905 69 E CB 0.106 29.970 29.700 0.272 0.000 0.984 69 E HN 0.315 nan 8.360 nan 0.000 0.427 70 F N 0.958 120.909 119.950 0.002 0.000 3.093 70 F HA -0.255 4.260 4.527 -0.020 0.000 0.287 70 F C 1.215 177.015 175.800 0.001 0.000 0.882 70 F CA 1.017 59.019 58.000 0.004 0.000 1.063 70 F CB -1.960 37.045 39.000 0.009 0.000 1.097 70 F HN 0.836 nan 8.300 nan 0.000 0.604 71 G N -1.349 107.502 108.800 0.086 0.000 2.179 71 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.260 71 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.260 71 G C 0.822 175.750 174.900 0.046 0.000 0.977 71 G CA 0.107 45.236 45.100 0.049 0.000 0.641 71 G HN 0.425 nan 8.290 nan 0.000 0.533 72 L N 1.764 123.034 121.223 0.078 0.000 2.447 72 L HA -0.040 4.288 4.340 -0.020 0.000 0.225 72 L C 2.527 179.405 176.870 0.013 0.000 1.148 72 L CA 2.533 57.406 54.840 0.055 0.000 0.808 72 L CB -0.943 41.161 42.059 0.074 0.000 0.928 72 L HN 0.651 nan 8.230 nan 0.000 0.448 73 D N -1.010 119.393 120.400 0.004 0.000 2.312 73 D HA -0.147 4.481 4.640 -0.020 0.000 0.211 73 D C 1.659 177.929 176.300 -0.050 0.000 0.964 73 D CA 0.719 54.708 54.000 -0.020 0.000 0.877 73 D CB 0.070 40.861 40.800 -0.016 0.000 0.924 73 D HN 0.193 nan 8.370 nan 0.000 0.515 74 K N -0.247 120.119 120.400 -0.057 0.000 2.262 74 K HA 0.089 4.397 4.320 -0.020 0.000 0.200 74 K C 1.086 177.590 176.600 -0.160 0.000 1.058 74 K CA 0.209 56.441 56.287 -0.093 0.000 0.974 74 K CB -0.015 32.443 32.500 -0.069 0.000 0.910 74 K HN 0.107 nan 8.250 nan 0.000 0.484 75 Q N 2.168 121.887 119.800 -0.136 0.000 3.223 75 Q HA 0.068 4.396 4.340 -0.020 0.000 0.299 75 Q C -0.584 175.262 176.000 -0.255 0.000 1.385 75 Q CA 0.172 55.835 55.803 -0.232 0.000 0.942 75 Q CB -0.114 28.613 28.738 -0.018 0.000 1.748 75 Q HN -0.071 nan 8.270 nan 0.000 0.523 76 R N 0.760 121.054 120.500 -0.343 0.000 2.565 76 R HA 0.249 4.577 4.340 -0.020 0.000 0.286 76 R C -0.811 175.273 176.300 -0.360 0.000 1.256 76 R CA -0.092 55.856 56.100 -0.254 0.000 1.238 76 R CB -0.269 29.902 30.300 -0.215 0.000 1.153 76 R HN 0.087 nan 8.270 nan 0.000 0.553 77 F N 2.459 122.351 119.950 -0.097 0.000 2.420 77 F HA 0.209 4.724 4.527 -0.020 0.000 0.352 77 F C 0.419 176.215 175.800 -0.006 0.000 1.108 77 F CA -0.574 57.381 58.000 -0.074 0.000 1.162 77 F CB 0.458 39.454 39.000 -0.006 0.000 1.118 77 F HN 0.330 nan 8.300 nan 0.000 0.510 78 Y N 1.764 122.216 120.300 0.254 0.000 2.717 78 Y HA 0.299 4.837 4.550 -0.020 0.000 0.330 78 Y C 1.328 177.326 175.900 0.164 0.000 1.217 78 Y CA 0.676 58.910 58.100 0.223 0.000 1.506 78 Y CB 0.087 38.719 38.460 0.287 0.000 1.268 78 Y HN 0.844 nan 8.280 nan 0.000 0.561 79 G N 2.133 111.112 108.800 0.298 0.000 2.217 79 G HA2 -0.351 3.597 3.960 -0.020 0.000 0.246 79 G HA3 -0.351 3.597 3.960 -0.020 0.000 0.246 79 G C 0.592 175.553 174.900 0.102 0.000 0.990 79 G CA 0.309 45.500 45.100 0.151 0.000 0.627 79 G HN 0.790 nan 8.290 nan 0.000 0.522 80 D N -1.329 119.164 120.400 0.155 0.000 2.955 80 D HA 0.069 4.697 4.640 -0.020 0.000 0.226 80 D C 1.888 178.262 176.300 0.125 0.000 1.178 80 D CA 3.372 57.459 54.000 0.146 0.000 0.808 80 D CB -1.276 39.603 40.800 0.131 0.000 1.099 80 D HN 2.229 nan 8.370 nan 0.000 0.421 81 G N -2.732 106.097 108.800 0.048 0.000 2.179 81 G HA2 -0.046 3.902 3.960 -0.020 0.000 0.220 81 G HA3 -0.046 3.902 3.960 -0.020 0.000 0.220 81 G C 0.132 174.942 174.900 -0.149 0.000 0.990 81 G CA 0.322 45.434 45.100 0.019 0.000 0.646 81 G HN 1.266 nan 8.290 nan 0.000 0.517 82 V N 0.180 119.933 119.914 -0.269 0.000 2.851 82 V HA 0.694 4.802 4.120 -0.020 0.000 0.307 82 V C -0.627 175.418 176.094 -0.082 0.000 1.129 82 V CA -0.577 61.560 62.300 -0.271 0.000 0.932 82 V CB 2.332 33.747 31.823 -0.681 0.000 1.024 82 V HN 0.614 nan 8.190 nan 0.000 0.426 83 V N 5.564 125.483 119.914 0.008 0.000 2.394 83 V HA 0.737 4.845 4.120 -0.020 0.000 0.282 83 V C 0.268 176.464 176.094 0.170 0.000 1.031 83 V CA 0.028 62.364 62.300 0.059 0.000 0.881 83 V CB 1.628 33.442 31.823 -0.015 0.000 0.982 83 V HN 1.061 nan 8.190 nan 0.000 0.451 84 T N 1.215 115.910 114.554 0.235 0.000 2.900 84 T HA 0.959 5.297 4.350 -0.020 0.000 0.295 84 T C -0.066 174.815 174.700 0.302 0.000 1.044 84 T CA -0.077 62.218 62.100 0.326 0.000 0.995 84 T CB 2.183 71.189 68.868 0.229 0.000 1.072 84 T HN 1.358 nan 8.240 nan 0.000 0.473 85 G N 0.449 109.424 108.800 0.291 0.000 2.367 85 G HA2 0.467 4.415 3.960 -0.020 0.000 0.272 85 G HA3 0.467 4.415 3.960 -0.020 0.000 0.272 85 G C -2.302 172.330 174.900 -0.447 0.000 1.271 85 G CA -0.320 44.622 45.100 -0.263 0.000 0.893 85 G HN 1.364 nan 8.290 nan 0.000 0.485 86 W N -0.642 119.881 121.300 -1.295 0.000 3.042 86 W HA 0.892 5.540 4.660 -0.019 0.000 0.342 86 W C 0.065 175.921 176.519 -1.105 0.000 1.240 86 W CA -0.578 56.039 57.345 -1.214 0.000 1.166 86 W CB 1.214 29.606 29.460 -1.781 0.000 1.469 86 W HN 1.624 nan 8.180 nan 0.000 0.579 87 G N 1.003 109.457 108.800 -0.577 0.000 2.650 87 G HA2 0.515 4.463 3.960 -0.020 0.000 0.310 87 G HA3 0.515 4.463 3.960 -0.020 0.000 0.310 87 G C -1.957 173.095 174.900 0.253 0.000 1.270 87 G CA -1.307 43.566 45.100 -0.379 0.000 0.810 87 G HN 0.386 nan 8.290 nan 0.000 0.493 88 K N -0.382 120.215 120.400 0.328 0.000 2.221 88 K HA 0.702 5.010 4.320 -0.020 0.000 0.258 88 K C -0.845 175.904 176.600 0.249 0.000 0.944 88 K CA -0.437 56.002 56.287 0.253 0.000 0.823 88 K CB 1.993 34.570 32.500 0.128 0.000 1.113 88 K HN 0.291 nan 8.250 nan 0.000 0.431 89 V N 4.265 124.234 119.914 0.091 0.000 2.349 89 V HA 0.219 4.327 4.120 -0.020 0.000 0.284 89 V C -0.676 175.389 176.094 -0.048 0.000 1.014 89 V CA -0.734 61.526 62.300 -0.067 0.000 0.826 89 V CB 1.263 32.966 31.823 -0.201 0.000 1.009 89 V HN 0.916 nan 8.190 nan 0.000 0.431 90 D N 4.291 124.663 120.400 -0.046 0.000 2.800 90 D HA -0.190 4.438 4.640 -0.020 0.000 0.232 90 D C 1.339 177.628 176.300 -0.018 0.000 1.137 90 D CA 1.534 55.508 54.000 -0.045 0.000 0.718 90 D CB -0.971 39.783 40.800 -0.075 0.000 1.084 90 D HN 1.369 nan 8.370 nan 0.000 0.432 91 G N -0.255 108.550 108.800 0.008 0.000 2.184 91 G HA2 -0.379 3.569 3.960 -0.020 0.000 0.264 91 G HA3 -0.379 3.569 3.960 -0.020 0.000 0.264 91 G C 0.345 175.264 174.900 0.033 0.000 0.975 91 G CA 0.734 45.847 45.100 0.021 0.000 0.642 91 G HN 0.520 nan 8.290 nan 0.000 0.536 92 R N 0.288 120.808 120.500 0.034 0.000 2.532 92 R HA 0.554 4.882 4.340 -0.020 0.000 0.295 92 R C -0.328 176.023 176.300 0.086 0.000 0.968 92 R CA -0.456 55.671 56.100 0.044 0.000 0.916 92 R CB 1.167 31.478 30.300 0.019 0.000 1.124 92 R HN 0.114 nan 8.270 nan 0.000 0.463 93 T N 2.509 117.121 114.554 0.097 0.000 2.779 93 T HA 0.267 4.605 4.350 -0.020 0.000 0.296 93 T C -0.146 174.656 174.700 0.171 0.000 0.938 93 T CA -0.371 61.813 62.100 0.139 0.000 1.119 93 T CB 0.666 69.589 68.868 0.091 0.000 0.891 93 T HN 0.406 nan 8.240 nan 0.000 0.526 94 V N 2.914 122.976 119.914 0.246 0.000 3.007 94 V HA 0.816 4.924 4.120 -0.020 0.000 0.311 94 V C -1.537 174.773 176.094 0.360 0.000 1.120 94 V CA -1.170 61.305 62.300 0.291 0.000 0.980 94 V CB 1.834 33.772 31.823 0.192 0.000 1.033 94 V HN 0.671 nan 8.190 nan 0.000 0.429 95 F N 2.971 123.078 119.950 0.263 0.000 2.440 95 F HA 0.974 5.490 4.527 -0.020 0.000 0.328 95 F C 0.661 176.636 175.800 0.291 0.000 1.070 95 F CA 0.617 58.782 58.000 0.275 0.000 1.011 95 F CB 2.109 41.183 39.000 0.123 0.000 1.226 95 F HN 1.083 nan 8.300 nan 0.000 0.491 96 A N 1.627 124.758 122.820 0.519 0.000 2.608 96 A HA 0.688 4.996 4.320 -0.020 0.000 0.292 96 A C -2.196 175.613 177.584 0.376 0.000 1.066 96 A CA -0.687 51.563 52.037 0.355 0.000 0.676 96 A CB 1.065 20.325 19.000 0.433 0.000 1.277 96 A HN 0.816 nan 8.150 nan 0.000 0.413 97 Y N -1.448 118.964 120.300 0.186 0.000 2.512 97 Y HA 0.866 5.404 4.550 -0.020 0.000 0.348 97 Y C -0.368 175.574 175.900 0.069 0.000 0.990 97 Y CA -0.918 57.262 58.100 0.133 0.000 1.033 97 Y CB 1.909 40.447 38.460 0.129 0.000 1.259 97 Y HN 1.350 nan 8.280 nan 0.000 0.461 98 A N 3.546 126.484 122.820 0.196 0.000 2.375 98 A HA 0.438 4.746 4.320 -0.020 0.000 0.291 98 A C -1.167 176.500 177.584 0.138 0.000 1.160 98 A CA -0.874 51.214 52.037 0.086 0.000 0.747 98 A CB 0.939 19.910 19.000 -0.048 0.000 1.170 98 A HN 0.855 nan 8.150 nan 0.000 0.458 99 Q N 1.168 121.094 119.800 0.211 0.000 2.352 99 Q HA 0.198 4.526 4.340 -0.020 0.000 0.260 99 Q C -0.843 175.231 176.000 0.123 0.000 0.976 99 Q CA -0.116 55.795 55.803 0.181 0.000 0.881 99 Q CB 1.346 30.259 28.738 0.292 0.000 1.235 99 Q HN 0.658 nan 8.270 nan 0.000 0.419 100 D N 2.069 122.517 120.400 0.080 0.000 2.443 100 D HA 0.038 4.667 4.640 -0.020 0.000 0.221 100 D C -0.168 176.166 176.300 0.056 0.000 1.097 100 D CA -0.382 53.649 54.000 0.052 0.000 0.865 100 D CB 0.415 41.211 40.800 -0.007 0.000 1.034 100 D HN 0.489 nan 8.370 nan 0.000 0.511 101 F N 2.800 122.735 119.950 -0.025 0.000 2.307 101 F HA -0.181 4.334 4.527 -0.020 0.000 0.301 101 F C 2.289 178.061 175.800 -0.048 0.000 1.076 101 F CA 1.755 59.737 58.000 -0.031 0.000 1.383 101 F CB 0.019 38.992 39.000 -0.044 0.000 1.055 101 F HN 0.410 nan 8.300 nan 0.000 0.526 102 T N -2.560 111.952 114.554 -0.071 0.000 3.085 102 T HA 0.048 4.386 4.350 -0.020 0.000 0.263 102 T C 0.674 175.156 174.700 -0.363 0.000 1.127 102 T CA 0.532 62.539 62.100 -0.154 0.000 1.103 102 T CB -0.780 68.049 68.868 -0.064 0.000 0.921 102 T HN -0.085 nan 8.240 nan 0.000 0.510 103 V N 3.230 122.903 119.914 -0.403 0.000 2.270 103 V HA 0.374 4.482 4.120 -0.020 0.000 0.263 103 V C 0.336 176.182 176.094 -0.413 0.000 1.066 103 V CA -0.872 61.061 62.300 -0.611 0.000 0.857 103 V CB -0.139 31.412 31.823 -0.453 0.000 1.099 103 V HN 0.583 nan 8.190 nan 0.000 0.476 104 L N 4.532 125.520 121.223 -0.391 0.000 3.713 104 L HA -0.224 4.104 4.340 -0.020 0.000 0.499 104 L C 1.428 178.110 176.870 -0.313 0.000 1.281 104 L CA 0.497 55.197 54.840 -0.233 0.000 0.796 104 L CB -1.554 40.449 42.059 -0.094 0.000 1.535 104 L HN 0.960 nan 8.230 nan 0.000 0.851 105 G N -0.138 108.322 108.800 -0.567 0.000 2.361 105 G HA2 -0.034 3.914 3.960 -0.020 0.000 0.294 105 G HA3 -0.034 3.914 3.960 -0.020 0.000 0.294 105 G C 1.239 175.824 174.900 -0.526 0.000 1.004 105 G CA 0.867 45.393 45.100 -0.956 0.000 0.870 105 G HN 1.999 nan 8.290 nan 0.000 0.510 106 G N -1.348 107.263 108.800 -0.315 0.000 2.212 106 G HA2 -0.015 3.933 3.960 -0.020 0.000 0.267 106 G HA3 -0.015 3.933 3.960 -0.020 0.000 0.267 106 G C 0.976 175.871 174.900 -0.009 0.000 1.002 106 G CA 1.421 46.513 45.100 -0.013 0.000 0.729 106 G HN 2.427 nan 8.290 nan 0.000 0.517 107 S N -1.233 114.402 115.700 -0.108 0.000 2.559 107 S HA 0.286 4.744 4.470 -0.020 0.000 0.282 107 S C 0.507 174.866 174.600 -0.401 0.000 1.336 107 S CA -0.055 58.051 58.200 -0.157 0.000 1.037 107 S CB 1.545 64.673 63.200 -0.120 0.000 0.853 107 S HN 1.151 nan 8.310 nan 0.000 0.523 108 L N 3.161 124.095 121.223 -0.482 0.000 2.385 108 L HA 0.479 4.807 4.340 -0.020 0.000 0.285 108 L C 0.797 177.343 176.870 -0.540 0.000 1.125 108 L CA 0.263 54.590 54.840 -0.855 0.000 0.890 108 L CB -0.596 40.900 42.059 -0.939 0.000 1.251 108 L HN 0.940 nan 8.230 nan 0.000 0.445 109 G N 2.233 110.796 108.800 -0.394 0.000 2.537 109 G HA2 0.105 4.053 3.960 -0.020 0.000 0.273 109 G HA3 0.105 4.053 3.960 -0.020 0.000 0.273 109 G C 0.460 175.298 174.900 -0.102 0.000 1.189 109 G CA -0.290 44.729 45.100 -0.135 0.000 0.881 109 G HN 0.714 nan 8.290 nan 0.000 0.535 110 E N -0.300 119.861 120.200 -0.064 0.000 2.058 110 E HA -0.166 4.172 4.350 -0.020 0.000 0.194 110 E C 2.332 178.925 176.600 -0.012 0.000 0.997 110 E CA 1.790 58.157 56.400 -0.054 0.000 0.801 110 E CB -0.071 29.612 29.700 -0.029 0.000 0.746 110 E HN 0.488 nan 8.360 nan 0.000 0.450 111 T N -0.736 113.834 114.554 0.026 0.000 2.821 111 T HA -0.168 4.170 4.350 -0.020 0.000 0.267 111 T C 1.548 176.292 174.700 0.073 0.000 1.046 111 T CA 1.506 63.636 62.100 0.049 0.000 1.139 111 T CB -0.449 68.458 68.868 0.065 0.000 0.871 111 T HN 0.428 nan 8.240 nan 0.000 0.454 112 H N 0.968 120.012 119.070 -0.044 0.000 2.319 112 H HA -0.008 4.536 4.556 -0.020 0.000 0.299 112 H C 2.334 177.595 175.328 -0.111 0.000 1.092 112 H CA 1.403 57.413 56.048 -0.063 0.000 1.302 112 H CB -0.188 29.523 29.762 -0.085 0.000 1.373 112 H HN 0.332 nan 8.280 nan 0.000 0.497 113 A N 0.910 123.779 122.820 0.082 0.000 1.877 113 A HA -0.211 4.097 4.320 -0.020 0.000 0.216 113 A C 2.181 179.747 177.584 -0.030 0.000 1.186 113 A CA 1.620 53.630 52.037 -0.045 0.000 0.620 113 A CB -0.471 18.422 19.000 -0.179 0.000 0.822 113 A HN 0.578 nan 8.150 nan 0.000 0.443 114 N N 0.201 118.893 118.700 -0.013 0.000 2.205 114 N HA -0.138 4.590 4.740 -0.020 0.000 0.186 114 N C 1.539 177.063 175.510 0.024 0.000 1.015 114 N CA 1.432 54.484 53.050 0.004 0.000 0.862 114 N CB -0.316 38.177 38.487 0.010 0.000 0.986 114 N HN 0.590 nan 8.380 nan 0.000 0.429 115 K N 0.650 121.063 120.400 0.021 0.000 2.057 115 K HA 0.040 4.349 4.320 -0.020 0.000 0.206 115 K C 2.089 178.719 176.600 0.049 0.000 1.050 115 K CA 0.703 57.011 56.287 0.034 0.000 0.935 115 K CB -0.025 32.478 32.500 0.006 0.000 0.715 115 K HN 0.160 nan 8.250 nan 0.000 0.439 116 I N 0.706 121.275 120.570 -0.003 0.000 2.202 116 I HA -0.257 3.901 4.170 -0.020 0.000 0.242 116 I C 2.241 178.461 176.117 0.173 0.000 1.091 116 I CA 0.990 62.292 61.300 0.003 0.000 1.368 116 I CB -0.298 37.565 38.000 -0.228 0.000 1.058 116 I HN -0.068 nan 8.210 nan 0.000 0.410 117 V N 1.221 121.198 119.914 0.106 0.000 2.332 117 V HA -0.302 3.806 4.120 -0.020 0.000 0.248 117 V C 2.665 178.835 176.094 0.127 0.000 1.055 117 V CA 2.159 64.529 62.300 0.116 0.000 1.038 117 V CB -0.767 31.072 31.823 0.027 0.000 0.651 117 V HN 0.427 nan 8.190 nan 0.000 0.450 118 R N 1.209 121.762 120.500 0.089 0.000 2.096 118 R HA -0.081 4.247 4.340 -0.020 0.000 0.235 118 R C 2.054 178.388 176.300 0.056 0.000 1.127 118 R CA 1.969 58.110 56.100 0.068 0.000 0.968 118 R CB -0.928 29.415 30.300 0.072 0.000 0.861 118 R HN 0.432 nan 8.270 nan 0.000 0.440 119 A N -0.563 122.320 122.820 0.104 0.000 1.873 119 A HA -0.126 4.182 4.320 -0.020 0.000 0.215 119 A C 2.108 179.584 177.584 -0.181 0.000 1.186 119 A CA 1.390 53.464 52.037 0.062 0.000 0.616 119 A CB -0.934 18.206 19.000 0.234 0.000 0.823 119 A HN 0.491 nan 8.150 nan 0.000 0.442 120 Y N 0.378 120.657 120.300 -0.035 0.000 2.224 120 Y HA -0.192 4.346 4.550 -0.020 0.000 0.289 120 Y C 2.532 178.355 175.900 -0.128 0.000 1.146 120 Y CA 1.853 59.922 58.100 -0.052 0.000 1.182 120 Y CB -0.087 38.395 38.460 0.036 0.000 0.983 120 Y HN 0.449 nan 8.280 nan 0.000 0.524 121 E N -0.179 120.045 120.200 0.040 0.000 2.106 121 E HA -0.184 4.154 4.350 -0.020 0.000 0.192 121 E C 2.089 178.606 176.600 -0.139 0.000 0.984 121 E CA 1.097 57.483 56.400 -0.024 0.000 0.806 121 E CB -0.217 29.479 29.700 -0.007 0.000 0.750 121 E HN 0.471 nan 8.360 nan 0.000 0.458 122 L N 0.506 121.560 121.223 -0.282 0.000 2.044 122 L HA -0.108 4.220 4.340 -0.020 0.000 0.205 122 L C 2.587 179.083 176.870 -0.622 0.000 1.075 122 L CA 0.892 55.473 54.840 -0.432 0.000 0.747 122 L CB -0.392 41.371 42.059 -0.493 0.000 0.903 122 L HN 0.128 nan 8.230 nan 0.000 0.435 123 A N -0.347 121.905 122.820 -0.947 0.000 1.972 123 A HA -0.208 4.100 4.320 -0.020 0.000 0.219 123 A C 2.166 179.636 177.584 -0.191 0.000 1.169 123 A CA 1.457 53.121 52.037 -0.622 0.000 0.635 123 A CB -0.528 18.185 19.000 -0.479 0.000 0.810 123 A HN 0.309 nan 8.150 nan 0.000 0.446 124 L N -0.465 120.682 121.223 -0.127 0.000 2.109 124 L HA -0.025 4.303 4.340 -0.020 0.000 0.207 124 L C 2.208 179.057 176.870 -0.035 0.000 1.086 124 L CA 1.815 56.644 54.840 -0.020 0.000 0.760 124 L CB -0.363 41.711 42.059 0.024 0.000 0.910 124 L HN 0.296 nan 8.230 nan 0.000 0.437 125 K N -1.021 119.333 120.400 -0.076 0.000 2.097 125 K HA -0.063 4.245 4.320 -0.020 0.000 0.205 125 K C 1.681 178.252 176.600 -0.049 0.000 1.050 125 K CA 1.666 57.918 56.287 -0.058 0.000 0.938 125 K CB -0.124 32.332 32.500 -0.073 0.000 0.718 125 K HN 0.411 nan 8.250 nan 0.000 0.442 126 V N -2.928 116.949 119.914 -0.063 0.000 3.647 126 V HA 0.328 4.436 4.120 -0.020 0.000 0.279 126 V C 0.739 176.837 176.094 0.008 0.000 1.314 126 V CA 0.299 62.581 62.300 -0.030 0.000 1.125 126 V CB -0.191 31.612 31.823 -0.034 0.000 0.907 126 V HN 0.359 nan 8.190 nan 0.000 0.434 127 G N 0.287 109.096 108.800 0.016 0.000 2.326 127 G HA2 0.132 4.080 3.960 -0.020 0.000 0.286 127 G HA3 0.132 4.080 3.960 -0.020 0.000 0.286 127 G C 0.034 174.983 174.900 0.082 0.000 1.096 127 G CA 0.336 45.467 45.100 0.052 0.000 1.003 127 G HN 1.715 nan 8.290 nan 0.000 0.503 128 A N 0.044 122.925 122.820 0.102 0.000 2.374 128 A HA 0.986 5.294 4.320 -0.020 0.000 0.317 128 A C -2.127 175.557 177.584 0.167 0.000 1.094 128 A CA -1.722 50.414 52.037 0.164 0.000 0.765 128 A CB 1.905 21.076 19.000 0.285 0.000 1.268 128 A HN 0.152 nan 8.150 nan 0.000 0.438 129 P HA 0.277 nan 4.420 nan 0.000 0.271 129 P C -0.720 176.672 177.300 0.154 0.000 1.233 129 P CA -0.118 63.052 63.100 0.117 0.000 0.789 129 P CB 0.702 32.441 31.700 0.065 0.000 0.951 130 V N 2.346 122.319 119.914 0.097 0.000 2.569 130 V HA 0.547 4.655 4.120 -0.020 0.000 0.301 130 V C -1.130 174.980 176.094 0.026 0.000 1.044 130 V CA -0.897 61.431 62.300 0.047 0.000 0.874 130 V CB 1.815 33.507 31.823 -0.219 0.000 1.002 130 V HN 0.379 nan 8.190 nan 0.000 0.424 131 V N 5.389 125.308 119.914 0.008 0.000 2.448 131 V HA 0.973 5.081 4.120 -0.020 0.000 0.295 131 V C 0.242 176.196 176.094 -0.233 0.000 1.025 131 V CA 0.440 62.700 62.300 -0.067 0.000 0.859 131 V CB 1.439 33.209 31.823 -0.088 0.000 0.988 131 V HN 1.233 nan 8.190 nan 0.000 0.431 132 G N 6.241 114.832 108.800 -0.349 0.000 2.377 132 G HA2 0.585 4.533 3.960 -0.020 0.000 0.316 132 G HA3 0.585 4.533 3.960 -0.020 0.000 0.316 132 G C -0.364 174.222 174.900 -0.523 0.000 1.115 132 G CA -0.708 43.803 45.100 -0.982 0.000 0.952 132 G HN 0.902 nan 8.290 nan 0.000 0.441 133 I N 2.700 123.000 120.570 -0.451 0.000 2.260 133 I HA 0.068 4.226 4.170 -0.020 0.000 0.297 133 I C -0.164 175.938 176.117 -0.025 0.000 1.143 133 I CA -0.696 60.506 61.300 -0.163 0.000 1.271 133 I CB 0.060 37.991 38.000 -0.116 0.000 1.461 133 I HN 0.266 nan 8.210 nan 0.000 0.530 134 N N 4.604 123.332 118.700 0.046 0.000 2.530 134 N HA 0.211 4.940 4.740 -0.020 0.000 0.273 134 N C -0.213 175.367 175.510 0.117 0.000 1.173 134 N CA 0.238 53.385 53.050 0.161 0.000 0.967 134 N CB 0.615 39.200 38.487 0.164 0.000 1.109 134 N HN 0.425 nan 8.380 nan 0.000 0.453 135 D N -0.028 120.463 120.400 0.152 0.000 3.361 135 D HA 0.069 4.697 4.640 -0.020 0.000 0.246 135 D C -1.602 174.836 176.300 0.229 0.000 1.395 135 D CA -0.072 54.002 54.000 0.124 0.000 0.839 135 D CB -0.037 40.836 40.800 0.121 0.000 1.469 135 D HN 0.297 nan 8.370 nan 0.000 0.636 136 S N -0.743 115.062 115.700 0.175 0.000 2.538 136 S HA 0.626 5.084 4.470 -0.020 0.000 0.288 136 S C 1.253 175.924 174.600 0.120 0.000 1.108 136 S CA -0.000 58.308 58.200 0.180 0.000 0.971 136 S CB 1.467 64.753 63.200 0.144 0.000 1.041 136 S HN 0.206 nan 8.310 nan 0.000 0.483 137 G N 2.227 111.116 108.800 0.149 0.000 2.484 137 G HA2 0.460 4.408 3.960 -0.020 0.000 0.218 137 G HA3 0.460 4.408 3.960 -0.020 0.000 0.218 137 G C 0.869 175.799 174.900 0.051 0.000 1.130 137 G CA 0.539 45.697 45.100 0.097 0.000 0.784 137 G HN 1.503 nan 8.290 nan 0.000 0.543 138 G N -1.288 107.556 108.800 0.073 0.000 2.291 138 G HA2 0.499 4.447 3.960 -0.020 0.000 0.249 138 G HA3 0.499 4.447 3.960 -0.020 0.000 0.249 138 G C -0.287 174.710 174.900 0.162 0.000 1.340 138 G CA -0.181 44.998 45.100 0.132 0.000 1.017 138 G HN 1.041 nan 8.290 nan 0.000 0.470 139 A N -0.208 122.758 122.820 0.242 0.000 2.466 139 A HA 0.622 4.930 4.320 -0.020 0.000 0.238 139 A C 0.834 178.428 177.584 0.018 0.000 1.074 139 A CA 0.740 52.903 52.037 0.210 0.000 0.774 139 A CB 0.198 19.365 19.000 0.279 0.000 1.015 139 A HN 0.978 nan 8.150 nan 0.000 0.498 140 R N 2.087 122.549 120.500 -0.063 0.000 2.248 140 R HA 0.277 4.605 4.340 -0.020 0.000 0.337 140 R C 0.083 176.330 176.300 -0.088 0.000 1.106 140 R CA -0.494 55.554 56.100 -0.085 0.000 0.959 140 R CB -0.232 30.006 30.300 -0.104 0.000 1.075 140 R HN 0.672 nan 8.270 nan 0.000 0.480 141 I N 3.421 123.931 120.570 -0.100 0.000 2.248 141 I HA -0.329 3.829 4.170 -0.020 0.000 0.248 141 I C 1.948 177.892 176.117 -0.287 0.000 1.107 141 I CA 1.474 62.682 61.300 -0.154 0.000 1.373 141 I CB -0.275 37.634 38.000 -0.152 0.000 1.055 141 I HN 0.635 nan 8.210 nan 0.000 0.418 142 Q N 0.336 119.943 119.800 -0.322 0.000 2.248 142 Q HA -0.199 4.129 4.340 -0.020 0.000 0.208 142 Q C 1.698 177.582 176.000 -0.195 0.000 0.984 142 Q CA 1.386 56.935 55.803 -0.423 0.000 0.875 142 Q CB -0.309 28.329 28.738 -0.166 0.000 0.910 142 Q HN 0.580 nan 8.270 nan 0.000 0.433 143 E N -0.608 119.524 120.200 -0.113 0.000 2.463 143 E HA 0.162 4.500 4.350 -0.020 0.000 0.193 143 E C 0.921 177.501 176.600 -0.034 0.000 1.041 143 E CA 0.058 56.432 56.400 -0.042 0.000 0.879 143 E CB 0.270 29.949 29.700 -0.036 0.000 0.997 143 E HN 0.387 nan 8.360 nan 0.000 0.478 144 G N 2.096 110.857 108.800 -0.065 0.000 2.672 144 G HA2 -0.487 3.462 3.960 -0.020 0.000 0.324 144 G HA3 -0.487 3.462 3.960 -0.020 0.000 0.324 144 G C 1.191 176.089 174.900 -0.004 0.000 1.286 144 G CA 0.725 45.807 45.100 -0.030 0.000 1.004 144 G HN 0.417 nan 8.290 nan 0.000 0.548 145 A N -1.372 121.454 122.820 0.011 0.000 2.019 145 A HA 0.199 4.507 4.320 -0.020 0.000 0.219 145 A C 2.525 180.114 177.584 0.008 0.000 1.164 145 A CA 2.181 54.228 52.037 0.017 0.000 0.644 145 A CB -0.269 18.743 19.000 0.020 0.000 0.805 145 A HN 0.707 nan 8.150 nan 0.000 0.449 146 L N -0.382 120.840 121.223 -0.001 0.000 2.275 146 L HA -0.090 4.238 4.340 -0.020 0.000 0.215 146 L C 2.693 179.540 176.870 -0.039 0.000 1.119 146 L CA 1.952 56.782 54.840 -0.015 0.000 0.790 146 L CB -1.177 40.876 42.059 -0.011 0.000 0.919 146 L HN 0.536 nan 8.230 nan 0.000 0.443 147 S N -0.295 115.383 115.700 -0.036 0.000 2.371 147 S HA -0.079 4.379 4.470 -0.020 0.000 0.224 147 S C 2.050 176.638 174.600 -0.020 0.000 1.029 147 S CA 0.716 58.873 58.200 -0.071 0.000 0.978 147 S CB 0.109 63.283 63.200 -0.043 0.000 0.833 147 S HN 0.354 nan 8.310 nan 0.000 0.466 148 L N 0.958 122.224 121.223 0.071 0.000 2.056 148 L HA -0.041 4.287 4.340 -0.020 0.000 0.207 148 L C 2.708 179.607 176.870 0.048 0.000 1.078 148 L CA 1.584 56.511 54.840 0.145 0.000 0.749 148 L CB -0.604 41.514 42.059 0.099 0.000 0.901 148 L HN 0.329 nan 8.230 nan 0.000 0.433 149 E N 0.698 120.895 120.200 -0.005 0.000 2.110 149 E HA -0.164 4.174 4.350 -0.020 0.000 0.193 149 E C 2.118 178.663 176.600 -0.092 0.000 0.988 149 E CA 1.384 57.762 56.400 -0.036 0.000 0.804 149 E CB -0.294 29.390 29.700 -0.027 0.000 0.745 149 E HN 0.361 nan 8.360 nan 0.000 0.458 150 G N -0.888 107.834 108.800 -0.130 0.000 2.418 150 G HA2 -0.284 3.665 3.960 -0.020 0.000 0.217 150 G HA3 -0.284 3.665 3.960 -0.020 0.000 0.217 150 G C 1.341 176.054 174.900 -0.312 0.000 1.158 150 G CA 0.947 45.921 45.100 -0.210 0.000 0.771 150 G HN 0.354 nan 8.290 nan 0.000 0.545 151 Y N 1.067 121.157 120.300 -0.350 0.000 2.128 151 Y HA -0.112 4.426 4.550 -0.020 0.000 0.284 151 Y C 3.134 178.367 175.900 -1.113 0.000 1.154 151 Y CA 0.880 58.548 58.100 -0.720 0.000 1.149 151 Y CB -0.317 37.800 38.460 -0.571 0.000 0.976 151 Y HN 0.247 nan 8.280 nan 0.000 0.505 152 G N -0.413 108.130 108.800 -0.428 0.000 2.476 152 G HA2 -0.338 3.610 3.960 -0.020 0.000 0.218 152 G HA3 -0.338 3.610 3.960 -0.020 0.000 0.218 152 G C 1.858 176.645 174.900 -0.189 0.000 1.164 152 G CA 1.126 46.077 45.100 -0.248 0.000 0.768 152 G HN 0.497 nan 8.290 nan 0.000 0.560 153 A N 0.067 122.783 122.820 -0.173 0.000 1.908 153 A HA 0.020 4.328 4.320 -0.020 0.000 0.218 153 A C 2.684 180.196 177.584 -0.121 0.000 1.181 153 A CA 2.281 54.250 52.037 -0.112 0.000 0.627 153 A CB -0.901 18.042 19.000 -0.095 0.000 0.818 153 A HN 0.890 nan 8.150 nan 0.000 0.445 154 V N -1.094 118.704 119.914 -0.194 0.000 2.358 154 V HA -0.168 3.940 4.120 -0.020 0.000 0.246 154 V C 2.181 178.257 176.094 -0.031 0.000 1.047 154 V CA 2.260 64.474 62.300 -0.143 0.000 1.035 154 V CB -0.882 30.870 31.823 -0.119 0.000 0.658 154 V HN 0.438 nan 8.190 nan 0.000 0.452 155 F N 0.760 120.693 119.950 -0.028 0.000 2.161 155 F HA -0.048 4.467 4.527 -0.020 0.000 0.300 155 F C 2.501 178.254 175.800 -0.079 0.000 1.089 155 F CA 1.518 59.496 58.000 -0.037 0.000 1.282 155 F CB -1.294 37.703 39.000 -0.006 0.000 1.010 155 F HN 0.197 nan 8.300 nan 0.000 0.485 156 K N -0.001 120.461 120.400 0.102 0.000 2.032 156 K HA -0.158 4.151 4.320 -0.020 0.000 0.209 156 K C 1.998 178.583 176.600 -0.025 0.000 1.048 156 K CA 1.162 57.467 56.287 0.029 0.000 0.927 156 K CB -0.373 32.130 32.500 0.004 0.000 0.712 156 K HN 0.159 nan 8.250 nan 0.000 0.441 157 M N 0.481 120.023 119.600 -0.097 0.000 2.229 157 M HA -0.113 4.355 4.480 -0.020 0.000 0.264 157 M C 1.607 177.763 176.300 -0.241 0.000 1.063 157 M CA 1.397 56.590 55.300 -0.177 0.000 1.114 157 M CB -1.386 31.040 32.600 -0.289 0.000 1.387 157 M HN 0.191 nan 8.290 nan 0.000 0.420 158 N N -0.180 118.368 118.700 -0.252 0.000 2.120 158 N HA -0.108 4.620 4.740 -0.020 0.000 0.188 158 N C 1.772 177.277 175.510 -0.007 0.000 1.024 158 N CA 1.005 53.977 53.050 -0.131 0.000 0.852 158 N CB 0.005 38.474 38.487 -0.029 0.000 1.003 158 N HN 0.073 nan 8.380 nan 0.000 0.424 159 V N 1.113 121.023 119.914 -0.007 0.000 2.307 159 V HA -0.169 3.939 4.120 -0.020 0.000 0.245 159 V C 2.203 178.303 176.094 0.009 0.000 1.045 159 V CA 1.258 63.558 62.300 0.000 0.000 1.024 159 V CB -0.349 31.468 31.823 -0.010 0.000 0.651 159 V HN 0.365 nan 8.190 nan 0.000 0.449 160 M N 0.049 119.654 119.600 0.008 0.000 2.213 160 M HA -0.083 4.385 4.480 -0.020 0.000 0.263 160 M C 2.202 178.529 176.300 0.045 0.000 1.062 160 M CA 2.076 57.387 55.300 0.019 0.000 1.105 160 M CB -1.351 31.259 32.600 0.016 0.000 1.385 160 M HN 0.413 nan 8.290 nan 0.000 0.417 161 A N -0.847 122.018 122.820 0.074 0.000 2.178 161 A HA 0.064 4.372 4.320 -0.020 0.000 0.211 161 A C 1.364 179.045 177.584 0.161 0.000 1.157 161 A CA 0.138 52.259 52.037 0.141 0.000 0.780 161 A CB -0.329 18.814 19.000 0.238 0.000 0.828 161 A HN 0.368 nan 8.150 nan 0.000 0.476 162 S N 0.193 115.962 115.700 0.115 0.000 2.555 162 S HA 0.370 4.828 4.470 -0.020 0.000 0.293 162 S C 1.357 175.994 174.600 0.062 0.000 1.248 162 S CA 0.910 59.182 58.200 0.120 0.000 1.096 162 S CB -0.436 62.802 63.200 0.063 0.000 0.881 162 S HN 1.771 nan 8.310 nan 0.000 0.498 163 G N 2.930 111.785 108.800 0.092 0.000 2.159 163 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.256 163 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.256 163 G C 0.500 175.148 174.900 -0.420 0.000 0.977 163 G CA 0.276 45.190 45.100 -0.310 0.000 0.652 163 G HN 0.815 nan 8.290 nan 0.000 0.531 164 V N 0.086 120.001 119.914 0.002 0.000 2.911 164 V HA 0.431 4.539 4.120 -0.020 0.000 0.237 164 V C 1.064 177.361 176.094 0.339 0.000 1.156 164 V CA 1.623 63.962 62.300 0.065 0.000 1.180 164 V CB 0.249 32.117 31.823 0.074 0.000 0.932 164 V HN 0.757 nan 8.190 nan 0.000 0.483 165 I N -1.811 119.029 120.570 0.450 0.000 2.569 165 I HA 0.609 4.767 4.170 -0.020 0.000 0.290 165 I C -3.148 173.151 176.117 0.302 0.000 1.088 165 I CA -2.609 58.915 61.300 0.373 0.000 1.047 165 I CB 2.178 40.309 38.000 0.217 0.000 1.237 165 I HN -0.065 nan 8.210 nan 0.000 0.421 166 P HA 0.095 nan 4.420 nan 0.000 0.264 166 P C -1.287 176.088 177.300 0.125 0.000 1.193 166 P CA 0.243 63.270 63.100 -0.122 0.000 0.763 166 P CB 0.381 31.960 31.700 -0.201 0.000 0.810 167 Q N 2.698 122.623 119.800 0.209 0.000 2.339 167 Q HA 0.506 4.834 4.340 -0.020 0.000 0.268 167 Q C -0.627 175.490 176.000 0.194 0.000 1.027 167 Q CA -0.321 55.618 55.803 0.226 0.000 0.759 167 Q CB 1.426 30.345 28.738 0.301 0.000 1.244 167 Q HN 0.428 nan 8.270 nan 0.000 0.464 168 I N 1.964 122.625 120.570 0.151 0.000 2.433 168 I HA 0.405 4.563 4.170 -0.020 0.000 0.292 168 I C 0.103 176.270 176.117 0.084 0.000 1.001 168 I CA -0.740 60.642 61.300 0.135 0.000 1.119 168 I CB 2.063 40.105 38.000 0.069 0.000 1.289 168 I HN 0.477 nan 8.210 nan 0.000 0.438 169 T N 4.372 118.986 114.554 0.101 0.000 2.807 169 T HA 0.666 5.004 4.350 -0.020 0.000 0.279 169 T C -0.561 174.160 174.700 0.034 0.000 0.993 169 T CA -0.621 61.516 62.100 0.060 0.000 0.970 169 T CB 1.301 70.236 68.868 0.112 0.000 0.950 169 T HN 0.342 nan 8.240 nan 0.000 0.441 170 I N 4.083 124.640 120.570 -0.022 0.000 2.328 170 I HA 0.289 4.447 4.170 -0.020 0.000 0.287 170 I C 0.003 176.111 176.117 -0.015 0.000 1.012 170 I CA -0.908 60.372 61.300 -0.034 0.000 1.195 170 I CB 1.576 39.529 38.000 -0.078 0.000 1.350 170 I HN 0.594 nan 8.210 nan 0.000 0.464 171 M N 7.688 127.285 119.600 -0.005 0.000 2.319 171 M HA 0.330 4.798 4.480 -0.020 0.000 0.343 171 M C 0.081 176.381 176.300 0.000 0.000 1.364 171 M CA -0.185 55.120 55.300 0.009 0.000 1.292 171 M CB 0.306 32.911 32.600 0.008 0.000 1.432 171 M HN 0.566 nan 8.290 nan 0.000 0.448 172 A N 3.898 126.749 122.820 0.052 0.000 2.911 172 A HA 0.742 5.050 4.320 -0.020 0.000 0.304 172 A C 0.384 178.113 177.584 0.242 0.000 1.144 172 A CA 0.103 52.245 52.037 0.174 0.000 0.988 172 A CB -0.500 18.549 19.000 0.082 0.000 1.141 172 A HN 0.866 nan 8.150 nan 0.000 0.552 173 G N -0.090 108.773 108.800 0.106 0.000 2.682 173 G HA2 0.631 4.579 3.960 -0.020 0.000 0.303 173 G HA3 0.631 4.579 3.960 -0.020 0.000 0.303 173 G C -3.379 171.264 174.900 -0.427 0.000 1.341 173 G CA -0.876 44.103 45.100 -0.201 0.000 0.784 173 G HN -0.107 nan 8.290 nan 0.000 0.497 174 P HA 0.450 nan 4.420 nan 0.000 0.207 174 P C -0.173 176.696 177.300 -0.719 0.000 1.873 174 P CA -0.032 62.317 63.100 -1.251 0.000 1.100 174 P CB 0.750 31.751 31.700 -1.165 0.000 1.831 175 A N 2.569 125.080 122.820 -0.515 0.000 2.450 175 A HA 0.594 4.902 4.320 -0.020 0.000 0.255 175 A C 0.346 177.686 177.584 -0.406 0.000 1.096 175 A CA -0.117 51.738 52.037 -0.303 0.000 0.778 175 A CB 0.118 19.008 19.000 -0.184 0.000 1.031 175 A HN 0.518 nan 8.150 nan 0.000 0.494 176 A N 2.120 124.798 122.820 -0.237 0.000 2.454 176 A HA 0.887 5.195 4.320 -0.020 0.000 0.302 176 A C 0.804 178.361 177.584 -0.045 0.000 1.079 176 A CA 0.223 52.169 52.037 -0.152 0.000 0.731 176 A CB 0.672 19.703 19.000 0.052 0.000 1.299 176 A HN 2.811 nan 8.150 nan 0.000 0.413 177 G N 0.757 109.562 108.800 0.008 0.000 2.582 177 G HA2 0.010 3.958 3.960 -0.020 0.000 0.288 177 G HA3 0.010 3.958 3.960 -0.020 0.000 0.288 177 G C 1.369 176.166 174.900 -0.172 0.000 1.247 177 G CA 0.977 46.055 45.100 -0.037 0.000 0.972 177 G HN 2.221 nan 8.290 nan 0.000 0.557 178 G N 0.030 108.676 108.800 -0.258 0.000 2.516 178 G HA2 0.198 4.146 3.960 -0.020 0.000 0.221 178 G HA3 0.198 4.146 3.960 -0.020 0.000 0.221 178 G C 1.960 176.537 174.900 -0.539 0.000 1.107 178 G CA 2.484 47.260 45.100 -0.540 0.000 0.747 178 G HN 1.899 nan 8.290 nan 0.000 0.567 179 A N -0.295 122.396 122.820 -0.215 0.000 2.172 179 A HA 0.235 4.543 4.320 -0.020 0.000 0.216 179 A C 2.385 179.995 177.584 0.043 0.000 1.154 179 A CA 1.268 53.387 52.037 0.137 0.000 0.701 179 A CB -0.147 18.931 19.000 0.129 0.000 0.789 179 A HN 0.270 nan 8.150 nan 0.000 0.465 180 V N -1.826 117.997 119.914 -0.151 0.000 2.649 180 V HA -0.140 3.968 4.120 -0.020 0.000 0.248 180 V C 2.070 177.992 176.094 -0.287 0.000 1.054 180 V CA 1.206 63.341 62.300 -0.274 0.000 1.073 180 V CB -0.671 30.876 31.823 -0.461 0.000 0.699 180 V HN 0.738 nan 8.190 nan 0.000 0.463 181 Y N -0.700 119.525 120.300 -0.125 0.000 2.263 181 Y HA -0.176 4.362 4.550 -0.020 0.000 0.292 181 Y C 2.888 178.595 175.900 -0.321 0.000 1.130 181 Y CA 1.457 59.346 58.100 -0.353 0.000 1.179 181 Y CB -0.209 37.780 38.460 -0.785 0.000 0.998 181 Y HN 0.231 nan 8.280 nan 0.000 0.532 182 S N 0.123 115.947 115.700 0.206 0.000 2.368 182 S HA -0.113 4.345 4.470 -0.020 0.000 0.225 182 S C -0.705 174.012 174.600 0.195 0.000 1.030 182 S CA 1.439 59.826 58.200 0.312 0.000 0.999 182 S CB -1.067 62.459 63.200 0.542 0.000 0.844 182 S HN 0.188 nan 8.310 nan 0.000 0.459 183 P HA 0.012 nan 4.420 nan 0.000 0.216 183 P C 1.462 178.803 177.300 0.069 0.000 1.150 183 P CA 1.510 64.685 63.100 0.124 0.000 0.837 183 P CB -0.205 31.541 31.700 0.077 0.000 0.786 184 A N -0.632 122.199 122.820 0.018 0.000 1.933 184 A HA -0.156 4.152 4.320 -0.020 0.000 0.218 184 A C 2.084 179.681 177.584 0.021 0.000 1.175 184 A CA 1.414 53.454 52.037 0.004 0.000 0.628 184 A CB -1.640 17.363 19.000 0.005 0.000 0.814 184 A HN 0.144 nan 8.150 nan 0.000 0.444 185 L N 0.358 121.589 121.223 0.014 0.000 2.478 185 L HA -0.007 4.321 4.340 -0.020 0.000 0.223 185 L C 1.613 178.519 176.870 0.060 0.000 1.140 185 L CA 0.658 55.505 54.840 0.012 0.000 0.842 185 L CB -0.743 41.302 42.059 -0.023 0.000 0.953 185 L HN 0.566 nan 8.230 nan 0.000 0.452 186 T N -4.510 110.099 114.554 0.091 0.000 2.788 186 T HA 0.068 4.406 4.350 -0.020 0.000 0.280 186 T C 0.824 175.526 174.700 0.003 0.000 0.984 186 T CA -0.670 61.499 62.100 0.115 0.000 0.972 186 T CB 1.102 70.073 68.868 0.170 0.000 1.039 186 T HN -0.016 nan 8.240 nan 0.000 0.530 187 D N -0.301 120.066 120.400 -0.056 0.000 2.162 187 D HA 0.101 4.729 4.640 -0.020 0.000 0.203 187 D C -0.088 175.565 176.300 -1.079 0.000 0.967 187 D CA 1.217 54.945 54.000 -0.454 0.000 0.840 187 D CB -0.010 40.557 40.800 -0.388 0.000 0.972 187 D HN 0.478 nan 8.370 nan 0.000 0.482 188 F N -0.066 119.702 119.950 -0.303 0.000 2.569 188 F HA 0.451 4.965 4.527 -0.020 0.000 0.312 188 F C -0.146 175.666 175.800 0.021 0.000 1.109 188 F CA -0.848 56.922 58.000 -0.384 0.000 0.919 188 F CB 2.089 41.002 39.000 -0.145 0.000 1.211 188 F HN -0.355 nan 8.300 nan 0.000 0.446 189 I N 4.603 125.461 120.570 0.481 0.000 2.382 189 I HA 0.404 4.562 4.170 -0.020 0.000 0.285 189 I C -0.809 175.487 176.117 0.299 0.000 1.007 189 I CA -0.417 61.068 61.300 0.307 0.000 1.142 189 I CB 1.331 39.444 38.000 0.188 0.000 1.289 189 I HN 0.449 nan 8.210 nan 0.000 0.453 190 I N 7.104 127.808 120.570 0.223 0.000 2.321 190 I HA 0.421 4.579 4.170 -0.020 0.000 0.291 190 I C -0.194 175.958 176.117 0.058 0.000 0.998 190 I CA -0.199 61.211 61.300 0.182 0.000 1.227 190 I CB 1.470 39.514 38.000 0.072 0.000 1.368 190 I HN 0.549 nan 8.210 nan 0.000 0.466 191 M N 6.842 126.466 119.600 0.041 0.000 2.464 191 M HA 0.575 5.043 4.480 -0.020 0.000 0.308 191 M C -1.473 174.752 176.300 -0.125 0.000 1.127 191 M CA -0.711 54.565 55.300 -0.040 0.000 0.913 191 M CB 2.179 34.788 32.600 0.016 0.000 1.689 191 M HN 0.340 nan 8.290 nan 0.000 0.445 192 I N 4.081 124.445 120.570 -0.344 0.000 2.396 192 I HA 0.296 4.454 4.170 -0.020 0.000 0.292 192 I C -0.280 175.619 176.117 -0.363 0.000 0.999 192 I CA -0.156 60.838 61.300 -0.511 0.000 1.310 192 I CB 1.330 38.679 38.000 -1.085 0.000 1.404 192 I HN 0.516 nan 8.210 nan 0.000 0.496 193 K N 4.397 124.717 120.400 -0.135 0.000 2.172 193 K HA 0.884 5.192 4.320 -0.020 0.000 0.276 193 K C -0.056 176.639 176.600 0.158 0.000 1.013 193 K CA -0.751 55.559 56.287 0.039 0.000 0.913 193 K CB 1.427 33.946 32.500 0.032 0.000 1.055 193 K HN 0.837 nan 8.250 nan 0.000 0.461 194 G N 1.395 110.365 108.800 0.283 0.000 2.328 194 G HA2 -0.078 3.870 3.960 -0.020 0.000 0.299 194 G HA3 -0.078 3.870 3.960 -0.020 0.000 0.299 194 G C -0.509 174.519 174.900 0.212 0.000 1.435 194 G CA -0.457 44.807 45.100 0.274 0.000 0.865 194 G HN 0.621 nan 8.290 nan 0.000 0.601 195 D N -0.239 120.223 120.400 0.103 0.000 2.149 195 D HA -0.012 4.616 4.640 -0.020 0.000 0.198 195 D C 2.426 178.756 176.300 0.050 0.000 0.990 195 D CA 2.595 56.649 54.000 0.091 0.000 0.839 195 D CB 0.020 40.849 40.800 0.049 0.000 0.948 195 D HN 0.750 nan 8.370 nan 0.000 0.460 196 A N -1.385 121.293 122.820 -0.237 0.000 2.235 196 A HA 0.097 4.405 4.320 -0.020 0.000 0.208 196 A C -0.358 176.738 177.584 -0.813 0.000 1.172 196 A CA 0.170 51.856 52.037 -0.586 0.000 0.786 196 A CB -0.320 18.154 19.000 -0.876 0.000 0.804 196 A HN 0.332 nan 8.150 nan 0.000 0.479 197 Y N -0.551 119.704 120.300 -0.076 0.000 2.350 197 Y HA 0.570 5.108 4.550 -0.020 0.000 0.338 197 Y C -0.364 175.549 175.900 0.022 0.000 0.961 197 Y CA -1.240 56.771 58.100 -0.148 0.000 1.100 197 Y CB 1.097 39.511 38.460 -0.076 0.000 1.179 197 Y HN 0.338 nan 8.280 nan 0.000 0.454 198 Y N 0.134 120.463 120.300 0.048 0.000 2.814 198 Y HA 0.766 5.304 4.550 -0.020 0.000 0.348 198 Y C -1.511 174.306 175.900 -0.139 0.000 1.245 198 Y CA -2.460 55.650 58.100 0.016 0.000 1.086 198 Y CB 1.429 39.913 38.460 0.039 0.000 1.373 198 Y HN 0.562 nan 8.280 nan 0.000 0.451 199 M N 1.980 121.697 119.600 0.194 0.000 2.373 199 M HA 0.827 5.295 4.480 -0.020 0.000 0.290 199 M C -2.381 173.957 176.300 0.064 0.000 1.143 199 M CA -0.543 54.694 55.300 -0.105 0.000 0.949 199 M CB 2.698 35.217 32.600 -0.134 0.000 1.756 199 M HN 1.010 nan 8.290 nan 0.000 0.494 200 F N -0.470 119.556 119.950 0.126 0.000 2.678 200 F HA 0.696 5.211 4.527 -0.020 0.000 0.308 200 F C -0.351 175.427 175.800 -0.036 0.000 1.118 200 F CA -1.258 56.781 58.000 0.065 0.000 0.959 200 F CB 0.873 39.928 39.000 0.092 0.000 1.305 200 F HN 0.267 nan 8.300 nan 0.000 0.443 201 V N 0.039 120.063 119.914 0.183 0.000 2.323 201 V HA -0.039 4.069 4.120 -0.020 0.000 0.244 201 V C 0.674 176.870 176.094 0.169 0.000 1.041 201 V CA 1.911 64.240 62.300 0.049 0.000 1.025 201 V CB -0.446 31.378 31.823 0.003 0.000 0.656 201 V HN 0.876 nan 8.190 nan 0.000 0.451 202 T N 0.353 115.019 114.554 0.187 0.000 2.792 202 T HA 0.601 4.939 4.350 -0.020 0.000 0.280 202 T C 0.294 174.982 174.700 -0.020 0.000 0.990 202 T CA -0.053 62.114 62.100 0.112 0.000 0.960 202 T CB 1.428 70.318 68.868 0.037 0.000 0.939 202 T HN 0.435 nan 8.240 nan 0.000 0.439 203 G N 2.917 111.718 108.800 0.001 0.000 2.667 203 G HA2 0.297 4.245 3.960 -0.020 0.000 0.250 203 G HA3 0.297 4.245 3.960 -0.020 0.000 0.250 203 G C -1.635 173.070 174.900 -0.325 0.000 1.212 203 G CA -1.200 43.718 45.100 -0.304 0.000 0.874 203 G HN 0.402 nan 8.290 nan 0.000 0.561 204 P HA -0.082 nan 4.420 nan 0.000 0.217 204 P C 1.888 179.135 177.300 -0.088 0.000 1.150 204 P CA 1.376 64.359 63.100 -0.196 0.000 0.832 204 P CB 0.173 31.776 31.700 -0.161 0.000 0.787 205 E N 0.177 120.367 120.200 -0.016 0.000 2.097 205 E HA -0.197 4.141 4.350 -0.020 0.000 0.196 205 E C 1.749 178.345 176.600 -0.007 0.000 1.000 205 E CA 1.539 57.943 56.400 0.006 0.000 0.804 205 E CB -1.389 28.345 29.700 0.056 0.000 0.740 205 E HN 0.258 nan 8.360 nan 0.000 0.454 206 I N 2.292 122.856 120.570 -0.009 0.000 2.333 206 I HA -0.175 3.983 4.170 -0.020 0.000 0.246 206 I C 2.845 178.949 176.117 -0.022 0.000 1.106 206 I CA 1.752 63.048 61.300 -0.006 0.000 1.411 206 I CB -1.063 36.941 38.000 0.006 0.000 1.082 206 I HN 0.238 nan 8.210 nan 0.000 0.420 207 T N -0.631 113.894 114.554 -0.047 0.000 2.897 207 T HA -0.257 4.081 4.350 -0.020 0.000 0.271 207 T C 1.865 176.540 174.700 -0.042 0.000 1.084 207 T CA 1.658 63.728 62.100 -0.051 0.000 1.123 207 T CB -0.219 68.599 68.868 -0.083 0.000 0.865 207 T HN 0.206 nan 8.240 nan 0.000 0.496 208 K N 2.155 122.531 120.400 -0.041 0.000 1.975 208 K HA 0.001 4.309 4.320 -0.020 0.000 0.210 208 K C 2.418 179.005 176.600 -0.021 0.000 1.041 208 K CA 2.145 58.411 56.287 -0.035 0.000 0.942 208 K CB -1.223 31.256 32.500 -0.036 0.000 0.729 208 K HN 0.374 nan 8.250 nan 0.000 0.439 209 V N -0.860 119.046 119.914 -0.013 0.000 2.332 209 V HA -0.159 3.949 4.120 -0.020 0.000 0.248 209 V C 2.079 178.170 176.094 -0.005 0.000 1.055 209 V CA 1.866 64.162 62.300 -0.006 0.000 1.038 209 V CB -0.912 30.912 31.823 0.001 0.000 0.651 209 V HN 0.128 nan 8.190 nan 0.000 0.450 210 V N -0.351 119.559 119.914 -0.006 0.000 2.278 210 V HA -0.075 4.033 4.120 -0.020 0.000 0.231 210 V C 2.540 178.630 176.094 -0.008 0.000 1.048 210 V CA 1.763 64.060 62.300 -0.004 0.000 1.015 210 V CB -0.666 31.156 31.823 -0.002 0.000 0.652 210 V HN 0.365 nan 8.190 nan 0.000 0.466 211 L N 0.169 121.384 121.223 -0.013 0.000 1.970 211 L HA -0.078 4.251 4.340 -0.020 0.000 0.212 211 L C 1.964 178.825 176.870 -0.016 0.000 1.071 211 L CA 2.724 57.555 54.840 -0.014 0.000 0.751 211 L CB -1.637 40.410 42.059 -0.020 0.000 0.889 211 L HN 0.832 nan 8.230 nan 0.000 0.432 212 G N -1.756 107.032 108.800 -0.021 0.000 2.229 212 G HA2 -0.155 3.794 3.960 -0.020 0.000 0.189 212 G HA3 -0.155 3.794 3.960 -0.020 0.000 0.189 212 G C 0.179 175.062 174.900 -0.028 0.000 1.000 212 G CA -0.280 44.808 45.100 -0.021 0.000 0.663 212 G HN 0.327 nan 8.290 nan 0.000 0.493 213 E N 0.959 121.140 120.200 -0.033 0.000 2.331 213 E HA 0.456 4.794 4.350 -0.020 0.000 0.272 213 E C 0.002 176.569 176.600 -0.055 0.000 1.036 213 E CA -0.303 56.073 56.400 -0.040 0.000 0.864 213 E CB 1.709 31.386 29.700 -0.039 0.000 1.035 213 E HN 0.618 nan 8.360 nan 0.000 0.408 214 E N 1.926 122.090 120.200 -0.060 0.000 2.145 214 E HA 0.449 4.787 4.350 -0.020 0.000 0.270 214 E C -1.475 175.069 176.600 -0.093 0.000 0.906 214 E CA -0.660 55.693 56.400 -0.078 0.000 0.761 214 E CB 1.449 31.107 29.700 -0.071 0.000 1.116 214 E HN 0.195 nan 8.360 nan 0.000 0.408 215 V N 3.100 122.940 119.914 -0.123 0.000 3.049 215 V HA 0.482 4.590 4.120 -0.020 0.000 0.309 215 V C -0.629 175.348 176.094 -0.195 0.000 1.148 215 V CA -0.518 61.702 62.300 -0.134 0.000 0.990 215 V CB 2.166 33.922 31.823 -0.113 0.000 1.039 215 V HN 0.793 nan 8.190 nan 0.000 0.430 216 S N 3.328 118.915 115.700 -0.189 0.000 2.600 216 S HA 0.331 4.789 4.470 -0.020 0.000 0.265 216 S C 0.834 175.319 174.600 -0.191 0.000 1.325 216 S CA -0.009 58.032 58.200 -0.265 0.000 1.002 216 S CB 0.444 63.541 63.200 -0.171 0.000 0.921 216 S HN 0.609 nan 8.310 nan 0.000 0.554 217 F N 1.196 121.035 119.950 -0.184 0.000 2.134 217 F HA -0.027 4.488 4.527 -0.020 0.000 0.299 217 F C 2.690 178.393 175.800 -0.162 0.000 1.097 217 F CA 1.021 58.844 58.000 -0.295 0.000 1.264 217 F CB -1.008 37.618 39.000 -0.622 0.000 1.001 217 F HN 0.512 nan 8.300 nan 0.000 0.479 218 Q N 0.202 120.064 119.800 0.103 0.000 2.124 218 Q HA -0.152 4.176 4.340 -0.020 0.000 0.202 218 Q C 1.631 177.653 176.000 0.036 0.000 0.977 218 Q CA 1.375 57.236 55.803 0.098 0.000 0.850 218 Q CB -0.613 28.175 28.738 0.084 0.000 0.901 218 Q HN 0.406 nan 8.270 nan 0.000 0.429 219 D N -0.087 120.311 120.400 -0.004 0.000 2.317 219 D HA -0.064 4.565 4.640 -0.020 0.000 0.211 219 D C 1.774 178.052 176.300 -0.037 0.000 0.966 219 D CA 0.254 54.236 54.000 -0.030 0.000 0.876 219 D CB 0.153 40.925 40.800 -0.048 0.000 0.927 219 D HN 0.108 nan 8.370 nan 0.000 0.519 220 L N -0.625 120.587 121.223 -0.019 0.000 2.168 220 L HA 0.293 4.621 4.340 -0.020 0.000 0.203 220 L C 1.384 178.292 176.870 0.064 0.000 1.078 220 L CA 1.235 56.063 54.840 -0.020 0.000 0.780 220 L CB 0.281 42.257 42.059 -0.138 0.000 0.939 220 L HN 0.028 nan 8.230 nan 0.000 0.451 221 G N -0.782 108.120 108.800 0.169 0.000 5.252 221 G HA2 0.402 4.350 3.960 -0.020 0.000 0.214 221 G HA3 0.402 4.350 3.960 -0.020 0.000 0.214 221 G C 0.257 175.222 174.900 0.108 0.000 0.817 221 G CA 0.065 45.236 45.100 0.120 0.000 0.715 221 G HN 0.521 nan 8.290 nan 0.000 0.480 222 G N -0.527 108.298 108.800 0.041 0.000 2.634 222 G HA2 0.514 4.462 3.960 -0.020 0.000 0.255 222 G HA3 0.514 4.462 3.960 -0.020 0.000 0.255 222 G C 1.364 176.303 174.900 0.065 0.000 1.205 222 G CA 0.374 45.551 45.100 0.129 0.000 0.884 222 G HN 0.696 nan 8.290 nan 0.000 0.549 223 A N -0.135 122.762 122.820 0.129 0.000 1.917 223 A HA -0.096 4.212 4.320 -0.020 0.000 0.219 223 A C 2.551 180.167 177.584 0.054 0.000 1.182 223 A CA 2.201 54.302 52.037 0.107 0.000 0.633 223 A CB -0.666 18.383 19.000 0.082 0.000 0.819 223 A HN 0.592 nan 8.150 nan 0.000 0.448 224 V N 0.300 120.226 119.914 0.020 0.000 2.295 224 V HA -0.264 3.844 4.120 -0.020 0.000 0.246 224 V C 2.765 178.839 176.094 -0.032 0.000 1.049 224 V CA 2.017 64.315 62.300 -0.004 0.000 1.024 224 V CB -1.123 30.692 31.823 -0.014 0.000 0.648 224 V HN 0.641 nan 8.190 nan 0.000 0.447 225 V N -1.334 118.516 119.914 -0.107 0.000 2.332 225 V HA -0.285 3.823 4.120 -0.020 0.000 0.248 225 V C 2.336 178.326 176.094 -0.173 0.000 1.055 225 V CA 2.300 64.497 62.300 -0.172 0.000 1.038 225 V CB -1.163 30.484 31.823 -0.294 0.000 0.651 225 V HN 0.610 nan 8.190 nan 0.000 0.450 226 H N 0.901 119.955 119.070 -0.027 0.000 2.470 226 H HA 0.356 4.900 4.556 -0.020 0.000 0.289 226 H C 2.350 177.582 175.328 -0.159 0.000 1.033 226 H CA 1.511 57.495 56.048 -0.108 0.000 1.331 226 H CB -0.154 29.557 29.762 -0.085 0.000 1.414 226 H HN 0.608 nan 8.280 nan 0.000 0.545 227 A N 0.512 123.363 122.820 0.052 0.000 2.178 227 A HA -0.011 4.297 4.320 -0.020 0.000 0.211 227 A C 2.137 179.805 177.584 0.140 0.000 1.157 227 A CA 1.352 53.434 52.037 0.076 0.000 0.780 227 A CB -0.150 18.941 19.000 0.151 0.000 0.828 227 A HN 0.488 nan 8.150 nan 0.000 0.476 228 T N -5.037 109.584 114.554 0.111 0.000 2.975 228 T HA 0.308 4.646 4.350 -0.020 0.000 0.261 228 T C 1.309 176.173 174.700 0.274 0.000 0.984 228 T CA 0.448 62.671 62.100 0.206 0.000 0.911 228 T CB 0.203 69.141 68.868 0.116 0.000 1.127 228 T HN 0.336 nan 8.240 nan 0.000 0.514 229 K N 1.147 121.639 120.400 0.152 0.000 2.494 229 K HA 0.213 4.521 4.320 -0.020 0.000 0.201 229 K C 2.392 179.083 176.600 0.151 0.000 1.338 229 K CA 0.833 57.236 56.287 0.194 0.000 0.935 229 K CB 0.218 32.769 32.500 0.085 0.000 1.514 229 K HN 0.236 nan 8.250 nan 0.000 0.490 230 S N 0.224 115.884 115.700 -0.066 0.000 2.436 230 S HA 0.041 4.499 4.470 -0.020 0.000 0.228 230 S C 1.641 175.853 174.600 -0.648 0.000 1.014 230 S CA 0.982 59.097 58.200 -0.141 0.000 0.950 230 S CB -0.033 63.196 63.200 0.049 0.000 0.784 230 S HN 0.498 nan 8.310 nan 0.000 0.504 231 G N 0.234 108.225 108.800 -1.348 0.000 2.162 231 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.260 231 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.260 231 G C 0.745 175.067 174.900 -0.963 0.000 0.976 231 G CA 0.370 44.068 45.100 -2.337 0.000 0.655 231 G HN 0.653 nan 8.290 nan 0.000 0.533 232 V N -0.389 119.191 119.914 -0.557 0.000 2.427 232 V HA 0.011 4.119 4.120 -0.020 0.000 0.248 232 V C 1.820 177.662 176.094 -0.420 0.000 1.051 232 V CA 1.757 63.813 62.300 -0.407 0.000 1.048 232 V CB 0.016 31.589 31.823 -0.416 0.000 0.666 232 V HN 0.319 nan 8.190 nan 0.000 0.456 233 V N -0.334 119.385 119.914 -0.325 0.000 2.481 233 V HA 0.244 4.352 4.120 -0.020 0.000 0.286 233 V C 0.827 176.687 176.094 -0.390 0.000 1.042 233 V CA -0.239 61.919 62.300 -0.238 0.000 0.928 233 V CB 1.269 33.076 31.823 -0.027 0.000 0.986 233 V HN 0.480 nan 8.190 nan 0.000 0.462 234 H N 3.103 122.046 119.070 -0.211 0.000 2.516 234 H HA 0.358 4.902 4.556 -0.020 0.000 0.284 234 H C -0.503 174.414 175.328 -0.685 0.000 0.999 234 H CA 0.632 56.325 56.048 -0.592 0.000 1.303 234 H CB 0.258 29.645 29.762 -0.626 0.000 1.452 234 H HN 0.503 nan 8.280 nan 0.000 0.530 235 F N 0.466 120.460 119.950 0.073 0.000 2.557 235 F HA 0.343 4.858 4.527 -0.020 0.000 0.316 235 F C -0.515 175.309 175.800 0.039 0.000 1.141 235 F CA -0.942 57.076 58.000 0.031 0.000 0.922 235 F CB 1.939 40.932 39.000 -0.011 0.000 1.194 235 F HN -0.115 nan 8.300 nan 0.000 0.443 236 M N 4.888 124.641 119.600 0.254 0.000 2.294 236 M HA 0.799 5.267 4.480 -0.020 0.000 0.335 236 M C -1.952 174.429 176.300 0.134 0.000 1.079 236 M CA -0.583 54.820 55.300 0.172 0.000 0.982 236 M CB 1.640 34.356 32.600 0.193 0.000 1.651 236 M HN 0.551 nan 8.290 nan 0.000 0.437 237 V N 3.954 123.891 119.914 0.038 0.000 3.102 237 V HA 0.439 4.547 4.120 -0.020 0.000 0.312 237 V C -0.397 175.667 176.094 -0.050 0.000 1.135 237 V CA -0.376 61.922 62.300 -0.004 0.000 1.022 237 V CB 2.500 34.296 31.823 -0.044 0.000 1.056 237 V HN 0.989 nan 8.190 nan 0.000 0.436 238 D N 1.342 121.716 120.400 -0.043 0.000 2.249 238 D HA 0.127 4.755 4.640 -0.020 0.000 0.205 238 D C 0.650 176.909 176.300 -0.068 0.000 0.962 238 D CA 1.362 55.335 54.000 -0.044 0.000 0.860 238 D CB 0.524 41.311 40.800 -0.022 0.000 0.955 238 D HN 0.696 nan 8.370 nan 0.000 0.505 239 S N -1.240 114.406 115.700 -0.090 0.000 2.685 239 S HA 0.348 4.806 4.470 -0.020 0.000 0.282 239 S C 0.603 175.126 174.600 -0.127 0.000 1.159 239 S CA -0.777 57.367 58.200 -0.093 0.000 0.833 239 S CB 2.311 65.478 63.200 -0.054 0.000 1.151 239 S HN -0.177 nan 8.310 nan 0.000 0.485 240 E N 0.022 120.160 120.200 -0.103 0.000 2.107 240 E HA -0.136 4.202 4.350 -0.020 0.000 0.191 240 E C 1.773 178.316 176.600 -0.094 0.000 0.982 240 E CA 1.019 57.357 56.400 -0.102 0.000 0.809 240 E CB -0.144 29.528 29.700 -0.048 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.459 241 Q N 1.440 121.193 119.800 -0.078 0.000 2.084 241 Q HA -0.196 4.132 4.340 -0.020 0.000 0.202 241 Q C 1.570 177.513 176.000 -0.095 0.000 0.978 241 Q CA 1.656 57.410 55.803 -0.081 0.000 0.844 241 Q CB 0.053 28.750 28.738 -0.067 0.000 0.898 241 Q HN 0.259 nan 8.270 nan 0.000 0.426 242 E N -0.577 119.567 120.200 -0.093 0.000 2.106 242 E HA -0.141 4.197 4.350 -0.020 0.000 0.192 242 E C 1.886 178.411 176.600 -0.126 0.000 0.984 242 E CA 0.784 57.124 56.400 -0.099 0.000 0.806 242 E CB -0.209 29.443 29.700 -0.081 0.000 0.750 242 E HN 0.498 nan 8.360 nan 0.000 0.458 243 A N 1.512 124.253 122.820 -0.131 0.000 1.883 243 A HA -0.204 4.104 4.320 -0.020 0.000 0.217 243 A C 2.275 179.762 177.584 -0.162 0.000 1.186 243 A CA 1.677 53.626 52.037 -0.146 0.000 0.624 243 A CB -0.617 18.295 19.000 -0.146 0.000 0.822 243 A HN 0.371 nan 8.150 nan 0.000 0.444 244 I N -1.637 118.842 120.570 -0.151 0.000 2.617 244 I HA -0.069 4.089 4.170 -0.020 0.000 0.256 244 I C 1.432 177.441 176.117 -0.179 0.000 1.167 244 I CA 1.868 63.066 61.300 -0.170 0.000 1.469 244 I CB -0.429 37.475 38.000 -0.161 0.000 1.098 244 I HN 0.083 nan 8.210 nan 0.000 0.436 245 N N 1.122 119.727 118.700 -0.158 0.000 2.188 245 N HA -0.100 4.628 4.740 -0.020 0.000 0.184 245 N C 1.924 177.324 175.510 -0.184 0.000 1.018 245 N CA 1.379 54.336 53.050 -0.154 0.000 0.858 245 N CB -0.413 37.999 38.487 -0.125 0.000 0.989 245 N HN 0.434 nan 8.380 nan 0.000 0.426 246 L N 1.375 122.473 121.223 -0.209 0.000 2.027 246 L HA -0.156 4.172 4.340 -0.020 0.000 0.206 246 L C 2.240 178.915 176.870 -0.325 0.000 1.074 246 L CA 1.874 56.541 54.840 -0.287 0.000 0.745 246 L CB -1.035 40.821 42.059 -0.338 0.000 0.898 246 L HN 0.301 nan 8.230 nan 0.000 0.433 247 T N -2.767 111.619 114.554 -0.279 0.000 2.746 247 T HA -0.256 4.082 4.350 -0.020 0.000 0.267 247 T C 1.851 176.405 174.700 -0.245 0.000 1.039 247 T CA 1.352 63.295 62.100 -0.263 0.000 1.142 247 T CB -0.319 68.418 68.868 -0.218 0.000 0.866 247 T HN 0.317 nan 8.240 nan 0.000 0.444 248 K N 0.503 120.765 120.400 -0.230 0.000 2.097 248 K HA -0.024 4.284 4.320 -0.020 0.000 0.206 248 K C 2.740 179.213 176.600 -0.212 0.000 1.049 248 K CA 1.225 57.383 56.287 -0.214 0.000 0.933 248 K CB -0.205 32.178 32.500 -0.195 0.000 0.717 248 K HN 0.337 nan 8.250 nan 0.000 0.442 249 R N 0.890 121.262 120.500 -0.213 0.000 2.073 249 R HA -0.106 4.222 4.340 -0.020 0.000 0.229 249 R C 2.314 178.512 176.300 -0.170 0.000 1.120 249 R CA 0.836 56.815 56.100 -0.201 0.000 0.967 249 R CB -0.168 30.040 30.300 -0.153 0.000 0.862 249 R HN 0.081 nan 8.270 nan 0.000 0.436 250 L N 1.281 122.378 121.223 -0.211 0.000 1.994 250 L HA -0.137 4.191 4.340 -0.020 0.000 0.208 250 L C 2.017 178.766 176.870 -0.203 0.000 1.071 250 L CA 1.667 56.375 54.840 -0.221 0.000 0.745 250 L CB -0.552 41.261 42.059 -0.410 0.000 0.892 250 L HN 0.216 nan 8.230 nan 0.000 0.431 251 L N -0.434 120.665 121.223 -0.206 0.000 2.079 251 L HA -0.238 4.090 4.340 -0.020 0.000 0.210 251 L C 2.674 179.438 176.870 -0.176 0.000 1.081 251 L CA 1.523 56.261 54.840 -0.171 0.000 0.752 251 L CB -0.817 41.151 42.059 -0.153 0.000 0.896 251 L HN 0.558 nan 8.230 nan 0.000 0.433 252 S N -1.165 114.395 115.700 -0.233 0.000 2.440 252 S HA -0.218 4.240 4.470 -0.020 0.000 0.238 252 S C 1.688 176.082 174.600 -0.344 0.000 1.010 252 S CA 1.044 59.064 58.200 -0.301 0.000 0.972 252 S CB -0.580 62.377 63.200 -0.405 0.000 0.774 252 S HN 0.441 nan 8.310 nan 0.000 0.501 253 Y N 1.446 121.606 120.300 -0.233 0.000 2.500 253 Y HA 0.485 5.023 4.550 -0.020 0.000 0.270 253 Y C 0.872 176.597 175.900 -0.292 0.000 1.134 253 Y CA -0.395 57.534 58.100 -0.285 0.000 1.293 253 Y CB 0.030 38.195 38.460 -0.491 0.000 1.063 253 Y HN 0.223 nan 8.280 nan 0.000 0.534 254 L N 1.939 123.091 121.223 -0.119 0.000 2.334 254 L HA 0.448 4.776 4.340 -0.020 0.000 0.272 254 L C -2.263 174.579 176.870 -0.047 0.000 1.020 254 L CA -2.313 52.471 54.840 -0.093 0.000 0.812 254 L CB 1.320 43.309 42.059 -0.115 0.000 1.264 254 L HN -0.233 nan 8.230 nan 0.000 0.439 255 P HA 0.164 nan 4.420 nan 0.000 0.276 255 P C -0.083 177.231 177.300 0.024 0.000 1.261 255 P CA -0.455 62.668 63.100 0.038 0.000 0.800 255 P CB 1.145 32.906 31.700 0.102 0.000 1.066 256 S N -0.276 115.454 115.700 0.049 0.000 2.461 256 S HA -0.037 4.421 4.470 -0.020 0.000 0.228 256 S C 0.791 175.448 174.600 0.096 0.000 1.005 256 S CA 0.931 59.165 58.200 0.056 0.000 0.942 256 S CB -0.655 62.581 63.200 0.061 0.000 0.776 256 S HN 0.749 nan 8.310 nan 0.000 0.514 257 N N -0.264 118.522 118.700 0.145 0.000 3.116 257 N HA 0.142 4.870 4.740 -0.020 0.000 0.244 257 N C -0.617 175.054 175.510 0.267 0.000 1.485 257 N CA -0.712 52.476 53.050 0.230 0.000 0.884 257 N CB 0.038 38.612 38.487 0.144 0.000 1.415 257 N HN -0.101 nan 8.380 nan 0.000 0.524 258 N N -0.393 118.435 118.700 0.213 0.000 2.575 258 N HA -0.046 4.682 4.740 -0.020 0.000 0.192 258 N C -0.143 175.374 175.510 0.011 0.000 1.200 258 N CA 0.673 53.739 53.050 0.025 0.000 0.897 258 N CB -0.225 38.122 38.487 -0.232 0.000 0.990 258 N HN 0.583 nan 8.380 nan 0.000 0.449 259 M N -0.209 119.419 119.600 0.048 0.000 2.346 259 M HA 0.292 4.760 4.480 -0.020 0.000 0.280 259 M C -0.453 175.872 176.300 0.042 0.000 1.075 259 M CA 0.100 55.417 55.300 0.029 0.000 0.989 259 M CB 0.037 32.653 32.600 0.025 0.000 1.447 259 M HN 0.129 nan 8.290 nan 0.000 0.511 260 E N 1.437 121.676 120.200 0.064 0.000 2.317 260 E HA 0.271 4.609 4.350 -0.020 0.000 0.270 260 E C -0.594 176.050 176.600 0.074 0.000 0.885 260 E CA -0.555 55.884 56.400 0.064 0.000 0.760 260 E CB 2.315 32.054 29.700 0.065 0.000 1.227 260 E HN 0.235 nan 8.360 nan 0.000 0.434 261 E N 2.503 122.743 120.200 0.067 0.000 2.343 261 E HA 0.300 4.639 4.350 -0.020 0.000 0.269 261 E C -2.258 174.392 176.600 0.084 0.000 1.047 261 E CA -2.070 54.376 56.400 0.077 0.000 0.874 261 E CB 0.439 30.184 29.700 0.074 0.000 1.033 261 E HN 0.101 nan 8.360 nan 0.000 0.409 262 P HA 0.011 nan 4.420 nan 0.000 0.264 262 P C -2.219 175.132 177.300 0.085 0.000 1.183 262 P CA -0.758 62.391 63.100 0.082 0.000 0.763 262 P CB -0.355 31.407 31.700 0.103 0.000 0.807 263 P HA -0.000 nan 4.420 nan 0.000 0.268 263 P C -0.525 176.824 177.300 0.081 0.000 1.204 263 P CA 0.109 63.247 63.100 0.064 0.000 0.768 263 P CB 0.306 32.014 31.700 0.013 0.000 0.842 264 Y N 4.415 124.725 120.300 0.016 0.000 2.336 264 Y HA 0.446 4.984 4.550 -0.021 0.000 0.331 264 Y C 0.179 176.079 175.900 0.001 0.000 1.211 264 Y CA 0.242 58.355 58.100 0.022 0.000 1.346 264 Y CB 0.531 39.006 38.460 0.025 0.000 1.271 264 Y HN 0.380 nan 8.280 nan 0.000 0.538 265 I N 1.859 121.990 120.570 -0.733 0.000 3.560 265 I HA 0.163 4.321 4.170 -0.020 0.000 0.308 265 I C -0.893 174.969 176.117 -0.424 0.000 1.202 265 I CA -1.238 59.819 61.300 -0.405 0.000 1.023 265 I CB 1.805 39.648 38.000 -0.261 0.000 1.347 265 I HN 0.568 nan 8.210 nan 0.000 0.467 266 D N 2.362 122.639 120.400 -0.204 0.000 3.683 266 D HA -0.070 4.558 4.640 -0.020 0.000 0.201 266 D C 0.138 176.368 176.300 -0.117 0.000 1.100 266 D CA 0.694 54.622 54.000 -0.120 0.000 0.742 266 D CB 0.508 41.250 40.800 -0.097 0.000 1.168 266 D HN 0.425 nan 8.370 nan 0.000 0.585 267 T N 1.952 116.485 114.554 -0.036 0.000 3.783 267 T HA 0.357 4.695 4.350 -0.020 0.000 0.438 267 T C 1.492 176.192 174.700 -0.000 0.000 1.119 267 T CA 0.325 62.431 62.100 0.011 0.000 1.099 267 T CB -0.234 68.670 68.868 0.060 0.000 1.429 267 T HN 0.722 nan 8.240 nan 0.000 0.503 268 G N 0.041 108.855 108.800 0.023 0.000 2.138 268 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.193 268 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.193 268 G C 0.347 175.265 174.900 0.029 0.000 0.998 268 G CA 0.505 45.617 45.100 0.020 0.000 0.668 268 G HN 0.605 nan 8.290 nan 0.000 0.516 269 D N 1.240 121.665 120.400 0.041 0.000 2.106 269 D HA 0.047 4.675 4.640 -0.020 0.000 0.194 269 D C -0.502 175.823 176.300 0.042 0.000 0.988 269 D CA 1.377 55.406 54.000 0.049 0.000 0.845 269 D CB -1.902 38.938 40.800 0.067 0.000 0.990 269 D HN 0.466 nan 8.370 nan 0.000 0.448 270 P HA -0.141 nan 4.420 nan 0.000 0.285 270 P C 0.003 177.330 177.300 0.044 0.000 1.494 270 P CA 1.115 64.240 63.100 0.041 0.000 1.113 270 P CB 0.369 32.087 31.700 0.031 0.000 0.703 271 A N -0.078 122.768 122.820 0.044 0.000 2.140 271 A HA 0.031 4.339 4.320 -0.020 0.000 0.209 271 A C 0.572 178.175 177.584 0.033 0.000 1.181 271 A CA 0.281 52.345 52.037 0.046 0.000 0.824 271 A CB -0.181 18.850 19.000 0.052 0.000 0.879 271 A HN 0.532 nan 8.150 nan 0.000 0.480 272 D N 2.298 122.713 120.400 0.025 0.000 2.368 272 D HA 0.158 4.787 4.640 -0.020 0.000 0.268 272 D C 0.940 177.247 176.300 0.012 0.000 1.298 272 D CA 0.113 54.122 54.000 0.014 0.000 0.938 272 D CB 0.626 41.432 40.800 0.011 0.000 1.101 272 D HN 0.422 nan 8.370 nan 0.000 0.509 273 R N 3.333 123.838 120.500 0.007 0.000 3.519 273 R HA -0.058 4.271 4.340 -0.020 0.000 0.213 273 R C 0.695 176.993 176.300 -0.003 0.000 0.909 273 R CA 0.334 56.437 56.100 0.005 0.000 1.155 273 R CB -0.504 29.793 30.300 -0.005 0.000 0.779 273 R HN 0.249 nan 8.270 nan 0.000 0.448 274 D N -1.906 118.486 120.400 -0.012 0.000 2.311 274 D HA 0.487 5.115 4.640 -0.020 0.000 0.284 274 D C 0.409 176.688 176.300 -0.035 0.000 1.182 274 D CA 0.024 54.013 54.000 -0.019 0.000 1.111 274 D CB -0.226 40.564 40.800 -0.018 0.000 1.176 274 D HN 0.522 nan 8.370 nan 0.000 0.539 275 A N -1.716 121.077 122.820 -0.046 0.000 2.011 275 A HA 0.242 4.550 4.320 -0.020 0.000 0.170 275 A C 0.338 177.880 177.584 -0.069 0.000 1.938 275 A CA 0.617 52.620 52.037 -0.056 0.000 1.498 275 A CB -0.262 18.714 19.000 -0.039 0.000 1.619 275 A HN 0.520 nan 8.150 nan 0.000 0.343 276 T N -3.337 111.183 114.554 -0.056 0.000 2.888 276 T HA 0.664 5.002 4.350 -0.020 0.000 0.288 276 T C 1.052 175.720 174.700 -0.053 0.000 1.063 276 T CA 0.026 62.091 62.100 -0.059 0.000 1.010 276 T CB 1.412 70.257 68.868 -0.039 0.000 1.214 276 T HN 1.952 nan 8.240 nan 0.000 0.533 277 G N 0.009 108.778 108.800 -0.051 0.000 5.219 277 G HA2 -0.357 3.591 3.960 -0.020 0.000 0.267 277 G HA3 -0.357 3.591 3.960 -0.020 0.000 0.267 277 G C 1.143 176.011 174.900 -0.053 0.000 1.495 277 G CA 0.734 45.813 45.100 -0.034 0.000 0.988 277 G HN 1.254 nan 8.290 nan 0.000 0.707 278 V N 2.989 122.864 119.914 -0.065 0.000 2.277 278 V HA -0.272 3.836 4.120 -0.020 0.000 0.255 278 V C 2.922 178.910 176.094 -0.176 0.000 1.074 278 V CA 3.722 65.971 62.300 -0.084 0.000 1.058 278 V CB -0.381 31.369 31.823 -0.122 0.000 0.656 278 V HN 0.897 nan 8.190 nan 0.000 0.449 279 E N -1.144 118.894 120.200 -0.270 0.000 2.418 279 E HA -0.215 4.123 4.350 -0.020 0.000 0.197 279 E C 1.766 178.284 176.600 -0.138 0.000 1.026 279 E CA 0.963 57.192 56.400 -0.285 0.000 0.862 279 E CB -0.400 29.126 29.700 -0.290 0.000 0.799 279 E HN 0.662 nan 8.360 nan 0.000 0.518 280 Q N 0.372 120.115 119.800 -0.094 0.000 2.389 280 Q HA 0.171 4.499 4.340 -0.020 0.000 0.204 280 Q C 2.363 178.335 176.000 -0.046 0.000 0.944 280 Q CA 0.407 56.176 55.803 -0.056 0.000 0.908 280 Q CB -0.033 28.683 28.738 -0.037 0.000 1.002 280 Q HN 0.448 nan 8.270 nan 0.000 0.493 281 I N 0.161 120.702 120.570 -0.048 0.000 2.233 281 I HA -0.121 4.037 4.170 -0.020 0.000 0.243 281 I C 0.724 176.720 176.117 -0.202 0.000 1.093 281 I CA 0.350 61.613 61.300 -0.061 0.000 1.380 281 I CB -0.047 37.944 38.000 -0.015 0.000 1.067 281 I HN -0.165 nan 8.210 nan 0.000 0.413 282 V N 3.690 123.439 119.914 -0.274 0.000 2.450 282 V HA 0.046 4.154 4.120 -0.020 0.000 0.281 282 V C -1.802 174.185 176.094 -0.180 0.000 1.019 282 V CA -1.009 61.036 62.300 -0.425 0.000 1.062 282 V CB -0.531 31.154 31.823 -0.229 0.000 0.979 282 V HN 0.112 nan 8.190 nan 0.000 0.477 283 P HA 0.032 nan 4.420 nan 0.000 0.271 283 P C 1.010 178.311 177.300 0.002 0.000 1.238 283 P CA -0.170 62.925 63.100 -0.007 0.000 0.794 283 P CB 0.488 32.227 31.700 0.064 0.000 0.959 284 N N 0.630 119.341 118.700 0.018 0.000 2.171 284 N HA -0.115 4.613 4.740 -0.020 0.000 0.184 284 N C 0.383 175.914 175.510 0.036 0.000 1.021 284 N CA 0.884 53.948 53.050 0.023 0.000 0.854 284 N CB -0.446 38.054 38.487 0.022 0.000 0.994 284 N HN 0.451 nan 8.380 nan 0.000 0.426 285 D N -1.035 119.391 120.400 0.044 0.000 2.354 285 D HA 0.229 4.857 4.640 -0.020 0.000 0.238 285 D C 0.538 176.877 176.300 0.066 0.000 1.250 285 D CA 0.501 54.534 54.000 0.054 0.000 0.911 285 D CB 0.873 41.705 40.800 0.054 0.000 1.163 285 D HN 0.246 nan 8.370 nan 0.000 0.456 286 A N 1.010 123.875 122.820 0.075 0.000 2.252 286 A HA 0.440 4.748 4.320 -0.020 0.000 0.213 286 A C 1.406 179.033 177.584 0.071 0.000 1.188 286 A CA 0.841 52.928 52.037 0.083 0.000 0.863 286 A CB -0.017 19.055 19.000 0.121 0.000 0.893 286 A HN 0.489 nan 8.150 nan 0.000 0.495 287 A N -0.566 122.297 122.820 0.070 0.000 2.192 287 A HA 0.290 4.598 4.320 -0.020 0.000 0.208 287 A C 1.069 178.685 177.584 0.053 0.000 1.220 287 A CA 0.131 52.201 52.037 0.055 0.000 0.900 287 A CB -0.121 18.912 19.000 0.055 0.000 0.937 287 A HN 0.301 nan 8.150 nan 0.000 0.487 288 K N 2.280 122.723 120.400 0.071 0.000 2.451 288 K HA 0.177 4.485 4.320 -0.020 0.000 0.280 288 K C -2.411 174.257 176.600 0.113 0.000 1.020 288 K CA -1.423 54.909 56.287 0.076 0.000 1.008 288 K CB 0.563 33.110 32.500 0.078 0.000 0.917 288 K HN 0.171 nan 8.250 nan 0.000 0.478 289 P HA 0.108 nan 4.420 nan 0.000 0.276 289 P C -1.407 175.941 177.300 0.080 0.000 1.252 289 P CA -0.036 63.049 63.100 -0.024 0.000 0.802 289 P CB 0.448 32.102 31.700 -0.078 0.000 1.035 290 Y N -2.065 118.222 120.300 -0.020 0.000 2.853 290 Y HA 0.519 5.057 4.550 -0.021 0.000 0.326 290 Y C -0.858 175.026 175.900 -0.026 0.000 1.384 290 Y CA -1.411 56.682 58.100 -0.013 0.000 1.077 290 Y CB 0.096 38.555 38.460 -0.001 0.000 1.395 290 Y HN 0.129 nan 8.280 nan 0.000 0.451 291 N N 1.435 120.236 118.700 0.169 0.000 2.558 291 N HA 0.139 4.867 4.740 -0.020 0.000 0.233 291 N C 0.384 175.936 175.510 0.070 0.000 1.038 291 N CA -0.370 52.701 53.050 0.036 0.000 0.934 291 N CB 1.143 39.667 38.487 0.063 0.000 1.175 291 N HN 0.893 nan 8.380 nan 0.000 0.512 292 M N 3.552 123.082 119.600 -0.116 0.000 2.213 292 M HA 0.008 4.476 4.480 -0.020 0.000 0.263 292 M C 1.382 177.567 176.300 -0.193 0.000 1.062 292 M CA 1.568 56.825 55.300 -0.073 0.000 1.105 292 M CB 0.059 32.544 32.600 -0.192 0.000 1.385 292 M HN 0.428 nan 8.290 nan 0.000 0.417 293 R N -0.539 119.793 120.500 -0.280 0.000 2.152 293 R HA -0.152 4.176 4.340 -0.020 0.000 0.232 293 R C 1.991 177.770 176.300 -0.868 0.000 1.117 293 R CA 1.401 57.144 56.100 -0.594 0.000 0.981 293 R CB -0.432 29.603 30.300 -0.442 0.000 0.870 293 R HN 0.421 nan 8.270 nan 0.000 0.451 294 E N 1.319 121.312 120.200 -0.345 0.000 2.152 294 E HA -0.088 4.250 4.350 -0.020 0.000 0.192 294 E C 1.669 178.216 176.600 -0.088 0.000 0.983 294 E CA 1.006 57.331 56.400 -0.126 0.000 0.818 294 E CB -0.063 29.673 29.700 0.060 0.000 0.758 294 E HN 0.287 nan 8.360 nan 0.000 0.467 295 I N 1.164 121.688 120.570 -0.077 0.000 2.286 295 I HA -0.202 3.956 4.170 -0.020 0.000 0.245 295 I C 2.442 178.516 176.117 -0.072 0.000 1.104 295 I CA 1.089 62.396 61.300 0.013 0.000 1.397 295 I CB -0.536 37.508 38.000 0.074 0.000 1.072 295 I HN 0.244 nan 8.210 nan 0.000 0.417 296 I N -0.940 119.470 120.570 -0.266 0.000 2.179 296 I HA -0.302 3.856 4.170 -0.020 0.000 0.242 296 I C 2.525 178.561 176.117 -0.136 0.000 1.088 296 I CA 1.741 62.859 61.300 -0.303 0.000 1.357 296 I CB -1.036 36.583 38.000 -0.635 0.000 1.051 296 I HN 0.041 nan 8.210 nan 0.000 0.409 297 Y N 1.778 122.037 120.300 -0.068 0.000 2.207 297 Y HA -0.183 4.355 4.550 -0.020 0.000 0.287 297 Y C 2.610 178.521 175.900 0.020 0.000 1.156 297 Y CA 1.385 59.482 58.100 -0.004 0.000 1.182 297 Y CB -1.141 37.331 38.460 0.021 0.000 0.979 297 Y HN 0.187 nan 8.280 nan 0.000 0.521 298 K N -0.014 120.479 120.400 0.155 0.000 2.211 298 K HA -0.041 4.268 4.320 -0.020 0.000 0.203 298 K C 1.886 178.539 176.600 0.090 0.000 1.050 298 K CA 0.963 57.317 56.287 0.111 0.000 0.945 298 K CB -0.270 32.284 32.500 0.089 0.000 0.732 298 K HN 0.296 nan 8.250 nan 0.000 0.451 299 I N 0.210 120.829 120.570 0.081 0.000 2.400 299 I HA -0.076 4.082 4.170 -0.020 0.000 0.248 299 I C 0.743 176.910 176.117 0.083 0.000 1.109 299 I CA -0.022 61.324 61.300 0.077 0.000 1.425 299 I CB 0.071 38.113 38.000 0.071 0.000 1.094 299 I HN -0.092 nan 8.210 nan 0.000 0.425 300 V N -1.139 118.832 119.914 0.095 0.000 3.083 300 V HA 0.241 4.349 4.120 -0.020 0.000 0.306 300 V C -0.309 175.856 176.094 0.118 0.000 1.077 300 V CA -1.033 61.338 62.300 0.118 0.000 1.073 300 V CB 0.477 32.390 31.823 0.151 0.000 1.081 300 V HN 0.025 nan 8.190 nan 0.000 0.474 301 D N 2.161 122.629 120.400 0.115 0.000 2.520 301 D HA 0.058 4.686 4.640 -0.020 0.000 0.243 301 D C 0.877 177.232 176.300 0.091 0.000 1.160 301 D CA 1.521 55.575 54.000 0.090 0.000 0.877 301 D CB -0.626 40.220 40.800 0.076 0.000 1.150 301 D HN 0.886 nan 8.370 nan 0.000 0.494 302 N N 1.472 120.212 118.700 0.067 0.000 2.661 302 N HA -0.274 4.454 4.740 -0.020 0.000 0.249 302 N C 1.028 176.574 175.510 0.062 0.000 1.142 302 N CA 0.378 53.459 53.050 0.052 0.000 0.727 302 N CB -0.810 37.698 38.487 0.036 0.000 1.099 302 N HN 0.752 nan 8.380 nan 0.000 0.558 303 G N -1.009 107.851 108.800 0.101 0.000 2.180 303 G HA2 -0.376 3.572 3.960 -0.020 0.000 0.263 303 G HA3 -0.376 3.572 3.960 -0.020 0.000 0.263 303 G C -0.069 174.916 174.900 0.141 0.000 0.989 303 G CA 0.637 45.818 45.100 0.136 0.000 0.692 303 G HN 0.448 nan 8.290 nan 0.000 0.526 304 E N -0.684 119.613 120.200 0.160 0.000 2.338 304 E HA 0.611 4.949 4.350 -0.020 0.000 0.272 304 E C -0.643 176.181 176.600 0.372 0.000 1.029 304 E CA -0.545 55.976 56.400 0.202 0.000 0.872 304 E CB 0.915 30.719 29.700 0.172 0.000 1.015 304 E HN 0.281 nan 8.360 nan 0.000 0.417 305 F N 3.587 123.633 119.950 0.161 0.000 2.653 305 F HA 0.285 4.800 4.527 -0.021 0.000 0.327 305 F C -1.579 174.289 175.800 0.113 0.000 1.195 305 F CA -0.787 57.306 58.000 0.156 0.000 0.993 305 F CB 0.852 40.001 39.000 0.248 0.000 1.259 305 F HN 0.313 nan 8.300 nan 0.000 0.478 306 L N 6.462 127.489 121.223 -0.326 0.000 2.282 306 L HA 0.402 4.730 4.340 -0.020 0.000 0.287 306 L C -0.201 176.268 176.870 -0.668 0.000 1.075 306 L CA -0.222 54.436 54.840 -0.303 0.000 0.839 306 L CB 0.474 42.471 42.059 -0.103 0.000 1.219 306 L HN 0.736 nan 8.230 nan 0.000 0.434 307 E N 3.610 123.432 120.200 -0.630 0.000 2.194 307 E HA 0.253 4.591 4.350 -0.020 0.000 0.284 307 E C -0.987 175.446 176.600 -0.278 0.000 1.035 307 E CA -0.608 55.390 56.400 -0.670 0.000 0.836 307 E CB 1.318 30.784 29.700 -0.390 0.000 1.070 307 E HN 0.438 nan 8.360 nan 0.000 0.401 308 V N 5.200 124.865 119.914 -0.414 0.000 2.546 308 V HA 0.071 4.179 4.120 -0.020 0.000 0.284 308 V C 0.309 176.222 176.094 -0.301 0.000 1.050 308 V CA -0.032 61.967 62.300 -0.501 0.000 0.981 308 V CB 0.852 32.456 31.823 -0.364 0.000 0.990 308 V HN 1.004 nan 8.190 nan 0.000 0.474 309 H N 0.955 119.800 119.070 -0.375 0.000 2.741 309 H HA -0.229 4.315 4.556 -0.020 0.000 0.305 309 H C 1.844 177.095 175.328 -0.128 0.000 1.169 309 H CA 0.866 56.833 56.048 -0.136 0.000 1.144 309 H CB -0.417 29.391 29.762 0.076 0.000 1.397 309 H HN 0.752 nan 8.280 nan 0.000 0.409 310 K N 0.117 120.422 120.400 -0.158 0.000 2.059 310 K HA -0.217 4.091 4.320 -0.020 0.000 0.212 310 K C 1.150 177.616 176.600 -0.224 0.000 1.050 310 K CA 2.216 58.348 56.287 -0.258 0.000 0.927 310 K CB -0.079 32.150 32.500 -0.452 0.000 0.714 310 K HN 0.690 nan 8.250 nan 0.000 0.447 311 H N -2.998 116.134 119.070 0.103 0.000 2.539 311 H HA 0.056 4.600 4.556 -0.019 0.000 0.269 311 H C -0.605 174.818 175.328 0.159 0.000 0.980 311 H CA -0.388 55.720 56.048 0.100 0.000 1.152 311 H CB 0.162 29.976 29.762 0.087 0.000 1.407 311 H HN 0.203 nan 8.280 nan 0.000 0.564 312 W N 1.399 122.699 121.300 -0.000 0.000 2.529 312 W HA 0.542 5.189 4.660 -0.021 0.000 0.321 312 W C -0.403 176.045 176.519 -0.119 0.000 1.047 312 W CA -1.069 56.225 57.345 -0.086 0.000 1.216 312 W CB 0.752 30.080 29.460 -0.219 0.000 1.357 312 W HN 0.078 nan 8.180 nan 0.000 0.489 313 A N 4.912 127.413 122.820 -0.531 0.000 2.091 313 A HA -0.291 4.017 4.320 -0.020 0.000 0.270 313 A C 1.102 178.528 177.584 -0.264 0.000 1.368 313 A CA 1.338 53.061 52.037 -0.523 0.000 0.745 313 A CB -1.380 17.079 19.000 -0.902 0.000 1.173 313 A HN 0.817 nan 8.150 nan 0.000 0.322 314 Q N 0.255 119.957 119.800 -0.164 0.000 2.515 314 Q HA -0.144 4.185 4.340 -0.020 0.000 0.212 314 Q C 1.960 177.887 176.000 -0.121 0.000 0.970 314 Q CA 0.528 56.263 55.803 -0.114 0.000 0.941 314 Q CB -0.072 28.614 28.738 -0.086 0.000 0.998 314 Q HN 0.893 nan 8.270 nan 0.000 0.518 315 N N 1.662 120.290 118.700 -0.121 0.000 2.091 315 N HA -0.149 4.580 4.740 -0.020 0.000 0.193 315 N C 0.607 176.059 175.510 -0.096 0.000 1.021 315 N CA 1.194 54.212 53.050 -0.053 0.000 0.862 315 N CB 0.136 38.618 38.487 -0.008 0.000 1.018 315 N HN 0.340 nan 8.380 nan 0.000 0.429 316 I N -2.473 118.023 120.570 -0.124 0.000 2.994 316 I HA 0.474 4.632 4.170 -0.020 0.000 0.306 316 I C -1.074 174.978 176.117 -0.109 0.000 1.195 316 I CA -1.026 60.205 61.300 -0.114 0.000 1.001 316 I CB 1.658 39.597 38.000 -0.102 0.000 1.244 316 I HN -0.214 nan 8.210 nan 0.000 0.437 317 I N 4.580 125.092 120.570 -0.097 0.000 2.474 317 I HA 0.690 4.849 4.170 -0.020 0.000 0.294 317 I C -0.325 175.735 176.117 -0.095 0.000 1.005 317 I CA -0.966 60.293 61.300 -0.068 0.000 1.113 317 I CB 1.966 39.940 38.000 -0.043 0.000 1.289 317 I HN 0.567 nan 8.210 nan 0.000 0.436 318 V N 2.000 121.810 119.914 -0.172 0.000 2.888 318 V HA 1.087 5.196 4.120 -0.020 0.000 0.309 318 V C -0.398 175.335 176.094 -0.602 0.000 1.114 318 V CA -0.262 61.714 62.300 -0.539 0.000 0.940 318 V CB 1.330 32.503 31.823 -1.084 0.000 1.021 318 V HN 1.009 nan 8.190 nan 0.000 0.426 319 G N 1.921 110.353 108.800 -0.613 0.000 2.342 319 G HA2 0.602 4.550 3.960 -0.020 0.000 0.297 319 G HA3 0.602 4.550 3.960 -0.020 0.000 0.297 319 G C -1.896 172.852 174.900 -0.254 0.000 1.313 319 G CA -0.783 43.897 45.100 -0.700 0.000 0.830 319 G HN 0.777 nan 8.290 nan 0.000 0.506 320 F N 0.302 120.154 119.950 -0.162 0.000 2.483 320 F HA 0.851 5.365 4.527 -0.021 0.000 0.329 320 F C 0.785 176.466 175.800 -0.198 0.000 1.064 320 F CA 0.214 58.089 58.000 -0.209 0.000 0.986 320 F CB 2.398 40.954 39.000 -0.740 0.000 1.218 320 F HN 0.886 nan 8.300 nan 0.000 0.484 321 A N 1.816 124.733 122.820 0.162 0.000 2.511 321 A HA 0.805 5.113 4.320 -0.020 0.000 0.293 321 A C -1.493 176.295 177.584 0.340 0.000 1.098 321 A CA -1.038 51.175 52.037 0.294 0.000 0.643 321 A CB 1.571 20.788 19.000 0.362 0.000 1.302 321 A HN 0.749 nan 8.150 nan 0.000 0.446 322 R N -0.461 120.224 120.500 0.308 0.000 2.670 322 R HA 0.743 5.072 4.340 -0.020 0.000 0.289 322 R C -1.411 174.987 176.300 0.162 0.000 0.965 322 R CA -0.495 55.739 56.100 0.222 0.000 0.899 322 R CB 1.962 32.354 30.300 0.153 0.000 1.173 322 R HN 0.568 nan 8.270 nan 0.000 0.456 323 I N 2.334 122.989 120.570 0.141 0.000 2.466 323 I HA 0.250 4.408 4.170 -0.020 0.000 0.279 323 I C -0.018 176.167 176.117 0.113 0.000 1.033 323 I CA -0.262 61.111 61.300 0.121 0.000 1.123 323 I CB 1.847 39.922 38.000 0.125 0.000 1.237 323 I HN 0.960 nan 8.210 nan 0.000 0.460 324 A N 4.544 127.422 122.820 0.096 0.000 2.846 324 A HA -0.077 4.231 4.320 -0.020 0.000 0.287 324 A C 1.403 179.066 177.584 0.132 0.000 1.469 324 A CA 0.997 53.101 52.037 0.112 0.000 0.757 324 A CB -1.821 17.255 19.000 0.127 0.000 1.033 324 A HN 1.750 nan 8.150 nan 0.000 0.516 325 G N -1.818 106.979 108.800 -0.005 0.000 2.253 325 G HA2 -0.320 3.628 3.960 -0.020 0.000 0.251 325 G HA3 -0.320 3.628 3.960 -0.020 0.000 0.251 325 G C 0.001 174.783 174.900 -0.198 0.000 0.998 325 G CA 0.711 45.629 45.100 -0.303 0.000 0.621 325 G HN 1.353 nan 8.290 nan 0.000 0.524 326 N N -0.064 118.686 118.700 0.084 0.000 2.473 326 N HA 0.513 5.241 4.740 -0.020 0.000 0.291 326 N C 0.165 175.772 175.510 0.161 0.000 1.083 326 N CA -0.621 52.521 53.050 0.154 0.000 0.951 326 N CB 2.156 40.765 38.487 0.203 0.000 1.164 326 N HN 0.100 nan 8.380 nan 0.000 0.480 327 V N 2.303 122.326 119.914 0.182 0.000 2.655 327 V HA 0.202 4.310 4.120 -0.020 0.000 0.300 327 V C 0.423 176.667 176.094 0.250 0.000 1.044 327 V CA -0.061 62.387 62.300 0.247 0.000 1.095 327 V CB 0.486 32.453 31.823 0.240 0.000 0.952 327 V HN 0.441 nan 8.190 nan 0.000 0.485 328 V N 1.726 121.818 119.914 0.297 0.000 3.114 328 V HA 1.031 5.139 4.120 -0.020 0.000 0.308 328 V C -0.014 176.322 176.094 0.402 0.000 1.168 328 V CA -0.401 62.077 62.300 0.297 0.000 1.015 328 V CB 1.854 33.821 31.823 0.239 0.000 1.050 328 V HN 0.972 nan 8.190 nan 0.000 0.433 329 G N 1.837 110.874 108.800 0.395 0.000 2.416 329 G HA2 0.771 4.719 3.960 -0.020 0.000 0.329 329 G HA3 0.771 4.719 3.960 -0.020 0.000 0.329 329 G C -1.148 174.024 174.900 0.453 0.000 1.173 329 G CA -0.801 44.598 45.100 0.498 0.000 0.929 329 G HN 0.835 nan 8.290 nan 0.000 0.475 330 I N 1.077 121.916 120.570 0.447 0.000 2.509 330 I HA 0.381 4.539 4.170 -0.020 0.000 0.293 330 I C -0.728 175.496 176.117 0.178 0.000 1.020 330 I CA -1.033 60.425 61.300 0.263 0.000 1.088 330 I CB 2.636 40.711 38.000 0.124 0.000 1.267 330 I HN 0.086 nan 8.210 nan 0.000 0.430 331 V N 5.081 125.095 119.914 0.168 0.000 2.443 331 V HA 0.794 4.902 4.120 -0.020 0.000 0.293 331 V C -0.291 175.827 176.094 0.040 0.000 1.021 331 V CA -0.436 61.930 62.300 0.110 0.000 0.848 331 V CB 1.455 33.432 31.823 0.257 0.000 0.998 331 V HN 0.816 nan 8.190 nan 0.000 0.424 332 A N 4.369 127.168 122.820 -0.035 0.000 2.408 332 A HA 0.666 4.974 4.320 -0.020 0.000 0.295 332 A C -0.477 177.047 177.584 -0.101 0.000 1.040 332 A CA -0.792 51.197 52.037 -0.081 0.000 0.707 332 A CB 1.058 19.977 19.000 -0.134 0.000 1.235 332 A HN 0.684 nan 8.150 nan 0.000 0.418 333 N N 1.921 120.557 118.700 -0.107 0.000 2.492 333 N HA 0.007 4.735 4.740 -0.020 0.000 0.260 333 N C -0.491 174.921 175.510 -0.163 0.000 1.215 333 N CA 0.381 53.355 53.050 -0.128 0.000 0.923 333 N CB 0.741 39.148 38.487 -0.134 0.000 1.092 333 N HN 0.808 nan 8.380 nan 0.000 0.448 334 N N 2.253 120.854 118.700 -0.165 0.000 2.469 334 N HA 0.205 4.933 4.740 -0.020 0.000 0.253 334 N C -1.915 173.460 175.510 -0.225 0.000 0.970 334 N CA -1.966 50.962 53.050 -0.203 0.000 0.940 334 N CB 1.493 39.886 38.487 -0.157 0.000 1.128 334 N HN 0.160 nan 8.380 nan 0.000 0.503 335 P HA -0.109 nan 4.420 nan 0.000 0.218 335 P C 0.220 177.380 177.300 -0.232 0.000 1.149 335 P CA 1.141 64.043 63.100 -0.332 0.000 0.817 335 P CB 0.258 31.578 31.700 -0.633 0.000 0.785 336 E N -0.758 119.300 120.200 -0.237 0.000 2.409 336 E HA -0.104 4.234 4.350 -0.020 0.000 0.198 336 E C 0.480 176.995 176.600 -0.143 0.000 1.024 336 E CA 0.560 56.862 56.400 -0.164 0.000 0.861 336 E CB -0.074 29.538 29.700 -0.146 0.000 0.788 336 E HN 0.216 nan 8.360 nan 0.000 0.521 337 E N -0.511 119.602 120.200 -0.144 0.000 2.241 337 E HA 0.178 4.516 4.350 -0.020 0.000 0.263 337 E C -0.917 175.645 176.600 -0.063 0.000 0.882 337 E CA -0.679 55.614 56.400 -0.178 0.000 0.769 337 E CB 0.194 29.776 29.700 -0.197 0.000 1.185 337 E HN 0.112 nan 8.360 nan 0.000 0.415 338 F N 3.220 123.109 119.950 -0.101 0.000 3.069 338 F HA -0.305 4.210 4.527 -0.020 0.000 0.285 338 F C 1.319 177.058 175.800 -0.103 0.000 0.827 338 F CA 0.679 58.621 58.000 -0.097 0.000 1.108 338 F CB -0.963 37.970 39.000 -0.111 0.000 1.252 338 F HN 0.872 nan 8.300 nan 0.000 0.483 339 G N -0.392 108.437 108.800 0.047 0.000 2.187 339 G HA2 0.011 3.959 3.960 -0.020 0.000 0.261 339 G HA3 0.011 3.959 3.960 -0.020 0.000 0.261 339 G C 1.244 176.106 174.900 -0.062 0.000 1.000 339 G CA 1.029 46.117 45.100 -0.019 0.000 0.718 339 G HN 1.979 nan 8.290 nan 0.000 0.519 340 G N -2.062 106.702 108.800 -0.060 0.000 2.176 340 G HA2 -0.080 3.868 3.960 -0.020 0.000 0.253 340 G HA3 -0.080 3.868 3.960 -0.020 0.000 0.253 340 G C 0.593 175.420 174.900 -0.121 0.000 0.979 340 G CA 0.689 45.724 45.100 -0.109 0.000 0.641 340 G HN 1.790 nan 8.290 nan 0.000 0.530 341 S N 0.318 115.964 115.700 -0.091 0.000 2.549 341 S HA 0.440 4.898 4.470 -0.020 0.000 0.286 341 S C 0.556 175.016 174.600 -0.233 0.000 1.314 341 S CA 0.269 58.364 58.200 -0.175 0.000 1.062 341 S CB 1.438 64.542 63.200 -0.160 0.000 0.865 341 S HN 1.097 nan 8.310 nan 0.000 0.498 342 I N 2.130 122.464 120.570 -0.393 0.000 2.638 342 I HA 0.492 4.650 4.170 -0.020 0.000 0.286 342 I C -0.062 175.901 176.117 -0.256 0.000 1.088 342 I CA 0.081 61.153 61.300 -0.379 0.000 1.397 342 I CB 0.974 38.608 38.000 -0.609 0.000 1.414 342 I HN 0.604 nan 8.210 nan 0.000 0.566 343 D N 3.646 123.954 120.400 -0.153 0.000 2.592 343 D HA 0.406 5.034 4.640 -0.020 0.000 0.263 343 D C 0.955 177.212 176.300 -0.073 0.000 1.132 343 D CA -0.487 53.432 54.000 -0.136 0.000 0.996 343 D CB 1.281 41.946 40.800 -0.224 0.000 1.442 343 D HN 0.520 nan 8.370 nan 0.000 0.486 344 I N 0.438 120.945 120.570 -0.104 0.000 2.127 344 I HA -0.240 3.918 4.170 -0.020 0.000 0.241 344 I C 1.131 177.163 176.117 -0.142 0.000 1.075 344 I CA 1.243 62.462 61.300 -0.136 0.000 1.334 344 I CB -0.127 37.698 38.000 -0.292 0.000 1.040 344 I HN 0.455 nan 8.210 nan 0.000 0.405 345 D N 0.944 121.200 120.400 -0.240 0.000 2.117 345 D HA -0.155 4.473 4.640 -0.020 0.000 0.197 345 D C 2.206 178.112 176.300 -0.656 0.000 0.987 345 D CA 1.628 55.324 54.000 -0.507 0.000 0.829 345 D CB -0.251 40.082 40.800 -0.780 0.000 0.961 345 D HN 0.368 nan 8.370 nan 0.000 0.460 346 A N 0.904 123.463 122.820 -0.435 0.000 1.898 346 A HA 0.001 4.309 4.320 -0.020 0.000 0.216 346 A C 2.302 179.804 177.584 -0.137 0.000 1.181 346 A CA 2.093 53.942 52.037 -0.313 0.000 0.620 346 A CB -0.727 18.147 19.000 -0.210 0.000 0.819 346 A HN 0.226 nan 8.150 nan 0.000 0.442 347 A N 0.092 122.883 122.820 -0.049 0.000 1.908 347 A HA -0.204 4.104 4.320 -0.020 0.000 0.218 347 A C 1.790 179.428 177.584 0.091 0.000 1.181 347 A CA 1.956 54.031 52.037 0.064 0.000 0.627 347 A CB -0.568 18.519 19.000 0.145 0.000 0.818 347 A HN 0.466 nan 8.150 nan 0.000 0.445 348 D N -0.497 119.965 120.400 0.105 0.000 2.097 348 D HA -0.147 4.481 4.640 -0.020 0.000 0.197 348 D C 1.931 178.375 176.300 0.241 0.000 0.984 348 D CA 1.627 55.753 54.000 0.211 0.000 0.826 348 D CB -0.287 40.727 40.800 0.357 0.000 0.973 348 D HN 0.632 nan 8.370 nan 0.000 0.460 349 K N 0.899 121.401 120.400 0.170 0.000 2.009 349 K HA -0.161 4.147 4.320 -0.020 0.000 0.210 349 K C 2.050 178.784 176.600 0.223 0.000 1.049 349 K CA 1.667 58.112 56.287 0.263 0.000 0.929 349 K CB -0.140 32.343 32.500 -0.029 0.000 0.714 349 K HN 0.017 nan 8.250 nan 0.000 0.440 350 A N 1.087 123.971 122.820 0.106 0.000 1.858 350 A HA -0.107 4.201 4.320 -0.020 0.000 0.216 350 A C 2.428 180.092 177.584 0.133 0.000 1.190 350 A CA 2.101 54.207 52.037 0.116 0.000 0.617 350 A CB -1.132 17.905 19.000 0.061 0.000 0.827 350 A HN 0.557 nan 8.150 nan 0.000 0.443 351 A N -0.786 122.092 122.820 0.096 0.000 1.892 351 A HA -0.225 4.084 4.320 -0.020 0.000 0.218 351 A C 2.303 179.939 177.584 0.087 0.000 1.188 351 A CA 1.878 53.950 52.037 0.059 0.000 0.631 351 A CB -0.550 18.495 19.000 0.075 0.000 0.822 351 A HN 0.379 nan 8.150 nan 0.000 0.447 352 R N -1.556 119.036 120.500 0.153 0.000 2.096 352 R HA -0.114 4.214 4.340 -0.020 0.000 0.235 352 R C 1.923 178.337 176.300 0.189 0.000 1.127 352 R CA 1.632 57.827 56.100 0.157 0.000 0.968 352 R CB -0.884 29.536 30.300 0.200 0.000 0.861 352 R HN 0.593 nan 8.270 nan 0.000 0.440 353 F N 2.447 122.445 119.950 0.080 0.000 2.102 353 F HA -0.205 4.311 4.527 -0.018 0.000 0.298 353 F C 2.224 178.091 175.800 0.113 0.000 1.105 353 F CA 1.644 59.695 58.000 0.085 0.000 1.239 353 F CB -0.428 38.596 39.000 0.040 0.000 0.991 353 F HN -0.019 nan 8.300 nan 0.000 0.474 354 I N -0.376 120.192 120.570 -0.004 0.000 2.286 354 I HA -0.214 3.944 4.170 -0.020 0.000 0.248 354 I C 2.121 178.166 176.117 -0.120 0.000 1.115 354 I CA 1.518 62.705 61.300 -0.189 0.000 1.392 354 I CB -1.292 36.470 38.000 -0.396 0.000 1.065 354 I HN 0.217 nan 8.210 nan 0.000 0.418 355 R N 0.510 120.987 120.500 -0.038 0.000 2.091 355 R HA -0.168 4.160 4.340 -0.020 0.000 0.238 355 R C 2.349 178.650 176.300 0.002 0.000 1.136 355 R CA 1.983 58.081 56.100 -0.004 0.000 0.959 355 R CB -0.750 29.570 30.300 0.033 0.000 0.856 355 R HN 0.419 nan 8.270 nan 0.000 0.437 356 F N 1.209 121.131 119.950 -0.047 0.000 2.102 356 F HA -0.274 4.242 4.527 -0.018 0.000 0.298 356 F C 2.310 178.189 175.800 0.132 0.000 1.105 356 F CA 1.393 59.432 58.000 0.066 0.000 1.239 356 F CB -0.427 38.594 39.000 0.035 0.000 0.991 356 F HN -0.028 nan 8.300 nan 0.000 0.474 357 C N 0.449 119.784 119.300 0.059 0.000 2.413 357 C HA -0.211 4.237 4.460 -0.020 0.000 0.276 357 C C 2.549 177.512 174.990 -0.046 0.000 1.248 357 C CA 1.611 60.647 59.018 0.030 0.000 1.742 357 C CB -1.327 26.359 27.740 -0.090 0.000 2.017 357 C HN 0.655 nan 8.230 nan 0.000 0.481 358 D N 0.720 121.074 120.400 -0.076 0.000 2.097 358 D HA -0.107 4.521 4.640 -0.020 0.000 0.195 358 D C 2.174 178.374 176.300 -0.166 0.000 0.989 358 D CA 1.770 55.725 54.000 -0.076 0.000 0.827 358 D CB -0.218 40.550 40.800 -0.053 0.000 0.966 358 D HN 0.378 nan 8.370 nan 0.000 0.456 359 A N -0.684 121.962 122.820 -0.290 0.000 1.940 359 A HA -0.108 4.200 4.320 -0.020 0.000 0.219 359 A C 1.580 178.716 177.584 -0.747 0.000 1.176 359 A CA 1.039 52.750 52.037 -0.543 0.000 0.631 359 A CB -0.813 17.753 19.000 -0.724 0.000 0.814 359 A HN 0.383 nan 8.150 nan 0.000 0.446 360 F N -0.045 119.705 119.950 -0.333 0.000 2.750 360 F HA 0.214 4.731 4.527 -0.016 0.000 0.297 360 F C 0.399 176.125 175.800 -0.122 0.000 1.138 360 F CA -0.273 57.569 58.000 -0.263 0.000 1.346 360 F CB 0.009 38.747 39.000 -0.436 0.000 0.965 360 F HN 0.217 nan 8.300 nan 0.000 0.514 361 N N 0.957 119.658 118.700 0.002 0.000 2.735 361 N HA -0.231 4.497 4.740 -0.020 0.000 0.248 361 N C -0.442 175.120 175.510 0.087 0.000 1.083 361 N CA 0.643 53.717 53.050 0.040 0.000 0.703 361 N CB -1.780 36.734 38.487 0.045 0.000 1.005 361 N HN 0.390 nan 8.380 nan 0.000 0.550 362 I N 1.051 121.685 120.570 0.106 0.000 2.304 362 I HA 0.231 4.389 4.170 -0.020 0.000 0.291 362 I C -1.950 174.259 176.117 0.152 0.000 1.018 362 I CA -1.847 59.549 61.300 0.160 0.000 1.260 362 I CB 1.216 39.363 38.000 0.244 0.000 1.390 362 I HN -0.281 nan 8.210 nan 0.000 0.475 363 P HA 0.129 nan 4.420 nan 0.000 0.267 363 P C -0.945 176.471 177.300 0.193 0.000 1.200 363 P CA 0.056 63.252 63.100 0.159 0.000 0.772 363 P CB 0.540 32.333 31.700 0.154 0.000 0.855 364 L N 3.440 124.784 121.223 0.201 0.000 2.341 364 L HA 0.478 4.806 4.340 -0.020 0.000 0.278 364 L C -0.262 176.752 176.870 0.239 0.000 1.005 364 L CA -0.702 54.290 54.840 0.253 0.000 0.818 364 L CB 1.279 43.527 42.059 0.315 0.000 1.259 364 L HN 0.173 nan 8.230 nan 0.000 0.418 365 I N 2.027 122.738 120.570 0.235 0.000 2.378 365 I HA 0.331 4.489 4.170 -0.020 0.000 0.291 365 I C -0.071 176.142 176.117 0.160 0.000 0.992 365 I CA -0.199 61.203 61.300 0.172 0.000 1.154 365 I CB 1.732 39.815 38.000 0.138 0.000 1.315 365 I HN 0.511 nan 8.210 nan 0.000 0.448 366 S N 7.215 122.977 115.700 0.103 0.000 2.462 366 S HA 0.699 5.157 4.470 -0.020 0.000 0.294 366 S C -0.222 174.367 174.600 -0.018 0.000 1.144 366 S CA -0.570 57.667 58.200 0.061 0.000 1.088 366 S CB 1.507 64.703 63.200 -0.008 0.000 1.009 366 S HN 0.347 nan 8.310 nan 0.000 0.484 367 L N 3.432 124.623 121.223 -0.054 0.000 2.342 367 L HA 0.557 4.885 4.340 -0.020 0.000 0.276 367 L C -0.900 175.887 176.870 -0.139 0.000 0.997 367 L CA -0.769 53.987 54.840 -0.138 0.000 0.838 367 L CB 1.483 43.447 42.059 -0.159 0.000 1.224 367 L HN 0.325 nan 8.230 nan 0.000 0.416 368 V N 1.632 121.448 119.914 -0.164 0.000 2.483 368 V HA 0.522 4.630 4.120 -0.020 0.000 0.295 368 V C -0.553 175.456 176.094 -0.143 0.000 1.035 368 V CA -0.274 61.948 62.300 -0.130 0.000 0.896 368 V CB 1.859 33.629 31.823 -0.088 0.000 0.986 368 V HN 0.733 nan 8.190 nan 0.000 0.447 369 D N 1.856 122.179 120.400 -0.128 0.000 3.171 369 D HA 0.148 4.776 4.640 -0.020 0.000 0.240 369 D C -0.829 175.370 176.300 -0.169 0.000 1.432 369 D CA -0.025 53.896 54.000 -0.130 0.000 0.892 369 D CB 0.888 41.661 40.800 -0.045 0.000 1.499 369 D HN 0.619 nan 8.370 nan 0.000 0.597 370 T N 1.379 115.807 114.554 -0.209 0.000 2.921 370 T HA 0.548 4.886 4.350 -0.020 0.000 0.297 370 T C -2.355 172.161 174.700 -0.306 0.000 1.013 370 T CA -1.705 60.261 62.100 -0.222 0.000 0.990 370 T CB 2.004 70.758 68.868 -0.190 0.000 1.023 370 T HN -0.051 nan 8.240 nan 0.000 0.447 371 P HA 0.346 nan 4.420 nan 0.000 0.251 371 P C 0.782 178.122 177.300 0.066 0.000 1.223 371 P CA 0.503 63.484 63.100 -0.199 0.000 0.796 371 P CB 0.324 31.976 31.700 -0.080 0.000 1.068 372 G N -0.789 107.973 108.800 -0.062 0.000 2.288 372 G HA2 0.036 3.984 3.960 -0.020 0.000 0.227 372 G HA3 0.036 3.984 3.960 -0.020 0.000 0.227 372 G C -1.815 172.924 174.900 -0.268 0.000 1.339 372 G CA -0.798 44.285 45.100 -0.029 0.000 1.057 372 G HN -0.028 nan 8.290 nan 0.000 0.470 373 Y N -0.663 119.614 120.300 -0.039 0.000 2.534 373 Y HA 0.619 5.157 4.550 -0.021 0.000 0.329 373 Y C 0.894 176.702 175.900 -0.153 0.000 1.154 373 Y CA -0.869 57.174 58.100 -0.095 0.000 1.192 373 Y CB 1.837 40.252 38.460 -0.075 0.000 1.275 373 Y HN 0.346 nan 8.280 nan 0.000 0.491 374 V N 5.461 125.296 119.914 -0.132 0.000 2.479 374 V HA 0.114 4.222 4.120 -0.020 0.000 0.281 374 V C -1.691 174.309 176.094 -0.157 0.000 1.031 374 V CA -1.194 60.931 62.300 -0.292 0.000 1.038 374 V CB -0.031 31.397 31.823 -0.658 0.000 0.981 374 V HN 0.591 nan 8.190 nan 0.000 0.478 375 P HA 0.615 nan 4.420 nan 0.000 0.282 375 P C -0.000 177.234 177.300 -0.110 0.000 1.287 375 P CA 0.086 63.135 63.100 -0.085 0.000 0.792 375 P CB 1.254 32.921 31.700 -0.055 0.000 1.163 376 G N -1.261 107.473 108.800 -0.109 0.000 2.640 376 G HA2 -0.021 3.927 3.960 -0.020 0.000 0.686 376 G HA3 -0.021 3.927 3.960 -0.020 0.000 0.686 376 G C 0.618 175.388 174.900 -0.218 0.000 1.229 376 G CA -0.011 45.004 45.100 -0.141 0.000 0.796 376 G HN 0.676 nan 8.290 nan 0.000 0.654 377 T N -1.658 112.703 114.554 -0.320 0.000 2.929 377 T HA -0.113 4.225 4.350 -0.020 0.000 0.271 377 T C 1.625 175.884 174.700 -0.734 0.000 1.085 377 T CA 2.299 63.990 62.100 -0.682 0.000 1.125 377 T CB -0.132 68.231 68.868 -0.841 0.000 0.874 377 T HN 0.680 nan 8.240 nan 0.000 0.494 378 D N 0.950 121.133 120.400 -0.361 0.000 2.084 378 D HA -0.136 4.493 4.640 -0.020 0.000 0.194 378 D C 2.445 178.675 176.300 -0.117 0.000 0.990 378 D CA 1.089 54.976 54.000 -0.187 0.000 0.826 378 D CB -0.209 40.531 40.800 -0.100 0.000 0.971 378 D HN 0.206 nan 8.370 nan 0.000 0.453 379 Q N -0.023 119.700 119.800 -0.128 0.000 2.084 379 Q HA -0.130 4.198 4.340 -0.020 0.000 0.202 379 Q C 2.105 178.076 176.000 -0.048 0.000 0.978 379 Q CA 1.000 56.747 55.803 -0.094 0.000 0.844 379 Q CB -0.223 28.448 28.738 -0.112 0.000 0.898 379 Q HN 0.459 nan 8.270 nan 0.000 0.426 380 E N -0.276 119.886 120.200 -0.064 0.000 2.072 380 E HA -0.122 4.217 4.350 -0.020 0.000 0.191 380 E C 1.923 178.639 176.600 0.194 0.000 0.985 380 E CA 0.750 57.168 56.400 0.030 0.000 0.801 380 E CB -0.198 29.509 29.700 0.012 0.000 0.750 380 E HN 0.407 nan 8.360 nan 0.000 0.452 381 Y N 1.007 121.301 120.300 -0.011 0.000 2.352 381 Y HA -0.053 4.485 4.550 -0.020 0.000 0.292 381 Y C 1.794 177.697 175.900 0.006 0.000 1.136 381 Y CA 0.728 58.827 58.100 -0.002 0.000 1.227 381 Y CB -0.234 38.225 38.460 -0.003 0.000 0.991 381 Y HN 0.024 nan 8.280 nan 0.000 0.545 382 K N -0.505 119.986 120.400 0.152 0.000 2.417 382 K HA 0.274 4.582 4.320 -0.020 0.000 0.196 382 K C 0.852 177.510 176.600 0.097 0.000 1.023 382 K CA 0.511 56.848 56.287 0.083 0.000 1.122 382 K CB 0.166 32.667 32.500 0.001 0.000 0.850 382 K HN 0.250 nan 8.250 nan 0.000 0.521 383 G N 2.650 111.523 108.800 0.121 0.000 2.368 383 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.290 383 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.290 383 G C 0.454 175.479 174.900 0.209 0.000 1.098 383 G CA -0.011 45.187 45.100 0.163 0.000 1.073 383 G HN 0.342 nan 8.290 nan 0.000 0.511 384 I N -0.089 120.526 120.570 0.076 0.000 2.614 384 I HA -0.010 4.149 4.170 -0.020 0.000 0.258 384 I C 2.321 178.460 176.117 0.037 0.000 1.189 384 I CA 1.048 62.378 61.300 0.050 0.000 1.462 384 I CB -0.207 37.779 38.000 -0.023 0.000 1.092 384 I HN 0.550 nan 8.210 nan 0.000 0.442 385 I N 1.164 121.743 120.570 0.016 0.000 2.179 385 I HA -0.321 3.837 4.170 -0.020 0.000 0.242 385 I C 2.676 178.797 176.117 0.007 0.000 1.088 385 I CA 1.906 63.192 61.300 -0.024 0.000 1.357 385 I CB -0.508 37.483 38.000 -0.015 0.000 1.051 385 I HN 0.318 nan 8.210 nan 0.000 0.409 386 R N -0.087 120.438 120.500 0.041 0.000 2.093 386 R HA -0.079 4.249 4.340 -0.020 0.000 0.224 386 R C 2.070 178.344 176.300 -0.043 0.000 1.101 386 R CA 1.175 57.264 56.100 -0.018 0.000 0.979 386 R CB -0.761 29.497 30.300 -0.069 0.000 0.877 386 R HN 0.349 nan 8.270 nan 0.000 0.441 387 H N 0.996 120.075 119.070 0.014 0.000 2.326 387 H HA 0.069 4.613 4.556 -0.019 0.000 0.301 387 H C 2.351 177.710 175.328 0.052 0.000 1.081 387 H CA 1.986 58.054 56.048 0.034 0.000 1.334 387 H CB -0.523 29.263 29.762 0.040 0.000 1.385 387 H HN 0.452 nan 8.280 nan 0.000 0.504 388 G N 0.264 109.170 108.800 0.177 0.000 2.450 388 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.220 388 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.220 388 G C 1.868 176.850 174.900 0.136 0.000 1.130 388 G CA 0.894 46.097 45.100 0.172 0.000 0.760 388 G HN 0.536 nan 8.290 nan 0.000 0.557 389 A N 0.658 123.525 122.820 0.078 0.000 2.070 389 A HA 0.013 4.321 4.320 -0.020 0.000 0.220 389 A C 2.261 179.919 177.584 0.125 0.000 1.159 389 A CA 1.825 53.914 52.037 0.088 0.000 0.656 389 A CB -0.304 18.729 19.000 0.055 0.000 0.800 389 A HN 0.419 nan 8.150 nan 0.000 0.453 390 K N -0.805 119.652 120.400 0.094 0.000 2.103 390 K HA -0.108 4.200 4.320 -0.020 0.000 0.207 390 K C 1.971 178.652 176.600 0.135 0.000 1.048 390 K CA 1.714 58.050 56.287 0.083 0.000 0.930 390 K CB -0.286 32.238 32.500 0.039 0.000 0.716 390 K HN 0.529 nan 8.250 nan 0.000 0.444 391 M N 0.571 120.260 119.600 0.147 0.000 2.132 391 M HA -0.145 4.323 4.480 -0.020 0.000 0.263 391 M C 2.086 178.522 176.300 0.226 0.000 1.065 391 M CA 1.478 56.869 55.300 0.151 0.000 1.122 391 M CB -0.297 32.419 32.600 0.193 0.000 1.365 391 M HN 0.112 nan 8.290 nan 0.000 0.411 392 L N -1.435 119.928 121.223 0.232 0.000 2.017 392 L HA -0.247 4.081 4.340 -0.020 0.000 0.208 392 L C 2.591 179.588 176.870 0.211 0.000 1.073 392 L CA 1.467 56.440 54.840 0.222 0.000 0.745 392 L CB -0.959 41.198 42.059 0.163 0.000 0.894 392 L HN 0.231 nan 8.230 nan 0.000 0.432 393 Y N 0.835 121.186 120.300 0.084 0.000 2.114 393 Y HA -0.267 4.278 4.550 -0.008 0.000 0.284 393 Y C 2.552 178.484 175.900 0.054 0.000 1.143 393 Y CA 1.247 59.382 58.100 0.059 0.000 1.135 393 Y CB -0.476 38.004 38.460 0.034 0.000 0.980 393 Y HN 0.092 nan 8.280 nan 0.000 0.499 394 A N -0.275 122.746 122.820 0.335 0.000 1.917 394 A HA -0.226 4.083 4.320 -0.020 0.000 0.219 394 A C 2.267 179.885 177.584 0.056 0.000 1.182 394 A CA 1.940 54.074 52.037 0.161 0.000 0.633 394 A CB -1.523 17.482 19.000 0.008 0.000 0.819 394 A HN 0.579 nan 8.150 nan 0.000 0.448 395 F N -0.270 119.736 119.950 0.093 0.000 2.128 395 F HA -0.048 4.464 4.527 -0.024 0.000 0.295 395 F C 2.822 178.628 175.800 0.010 0.000 1.100 395 F CA 0.736 58.767 58.000 0.052 0.000 1.260 395 F CB -0.139 38.889 39.000 0.047 0.000 1.009 395 F HN 0.278 nan 8.300 nan 0.000 0.476 396 A N -0.401 122.526 122.820 0.180 0.000 2.024 396 A HA -0.256 4.052 4.320 -0.020 0.000 0.220 396 A C 2.043 179.609 177.584 -0.031 0.000 1.164 396 A CA 1.983 54.043 52.037 0.038 0.000 0.643 396 A CB -0.757 18.219 19.000 -0.040 0.000 0.806 396 A HN 0.509 nan 8.150 nan 0.000 0.451 397 E N 0.102 120.267 120.200 -0.059 0.000 2.076 397 E HA 0.142 4.480 4.350 -0.020 0.000 0.190 397 E C 1.060 177.660 176.600 0.000 0.000 0.979 397 E CA 0.419 56.775 56.400 -0.073 0.000 0.807 397 E CB -0.217 29.465 29.700 -0.030 0.000 0.761 397 E HN 0.526 nan 8.360 nan 0.000 0.454 398 A N 0.768 123.615 122.820 0.046 0.000 2.565 398 A HA 0.019 4.327 4.320 -0.020 0.000 0.237 398 A C 0.925 178.540 177.584 0.051 0.000 1.053 398 A CA 0.828 52.897 52.037 0.052 0.000 0.755 398 A CB 0.189 19.246 19.000 0.094 0.000 0.980 398 A HN 0.434 nan 8.150 nan 0.000 0.506 399 T N -0.281 114.289 114.554 0.027 0.000 3.010 399 T HA 0.302 4.640 4.350 -0.020 0.000 0.257 399 T C 0.639 175.362 174.700 0.038 0.000 1.020 399 T CA 0.456 62.572 62.100 0.025 0.000 0.938 399 T CB -1.183 67.684 68.868 -0.001 0.000 1.049 399 T HN 1.211 nan 8.240 nan 0.000 0.522 400 V N -0.523 119.419 119.914 0.047 0.000 3.376 400 V HA 0.435 4.543 4.120 -0.020 0.000 0.303 400 V C -2.729 173.414 176.094 0.083 0.000 1.100 400 V CA -2.313 60.023 62.300 0.061 0.000 1.126 400 V CB -0.367 31.497 31.823 0.069 0.000 1.085 400 V HN -0.032 nan 8.190 nan 0.000 0.480 401 P HA 0.252 nan 4.420 nan 0.000 0.266 401 P C -0.870 176.500 177.300 0.116 0.000 1.195 401 P CA 0.329 63.486 63.100 0.094 0.000 0.768 401 P CB 0.219 31.978 31.700 0.097 0.000 0.838 402 K N 3.168 123.629 120.400 0.102 0.000 2.541 402 K HA 0.578 4.886 4.320 -0.020 0.000 0.250 402 K C -0.779 175.860 176.600 0.065 0.000 0.950 402 K CA -0.414 55.937 56.287 0.106 0.000 0.805 402 K CB 1.677 34.237 32.500 0.100 0.000 1.166 402 K HN 0.374 nan 8.250 nan 0.000 0.430 403 I N 1.750 122.369 120.570 0.082 0.000 2.533 403 I HA 0.293 4.451 4.170 -0.020 0.000 0.290 403 I C -0.545 175.606 176.117 0.057 0.000 1.056 403 I CA -0.728 60.624 61.300 0.086 0.000 1.057 403 I CB 2.514 40.612 38.000 0.163 0.000 1.240 403 I HN 0.455 nan 8.210 nan 0.000 0.423 404 T N 5.208 119.775 114.554 0.021 0.000 2.797 404 T HA 0.525 4.863 4.350 -0.020 0.000 0.279 404 T C -0.483 174.247 174.700 0.050 0.000 0.991 404 T CA -0.469 61.621 62.100 -0.015 0.000 0.979 404 T CB 1.936 70.740 68.868 -0.107 0.000 0.943 404 T HN 0.194 nan 8.240 nan 0.000 0.444 405 V N 4.953 124.872 119.914 0.009 0.000 2.349 405 V HA 0.399 4.507 4.120 -0.020 0.000 0.284 405 V C -0.108 175.882 176.094 -0.172 0.000 1.014 405 V CA -0.760 61.532 62.300 -0.014 0.000 0.826 405 V CB 1.119 32.929 31.823 -0.022 0.000 1.009 405 V HN 0.825 nan 8.190 nan 0.000 0.431 406 I N 5.101 125.587 120.570 -0.141 0.000 2.363 406 I HA 0.134 4.292 4.170 -0.020 0.000 0.292 406 I C 1.207 177.102 176.117 -0.370 0.000 1.075 406 I CA 0.123 61.316 61.300 -0.179 0.000 1.333 406 I CB 1.459 39.433 38.000 -0.044 0.000 1.415 406 I HN 0.385 nan 8.210 nan 0.000 0.502 407 V N 6.586 126.186 119.914 -0.523 0.000 2.346 407 V HA -0.060 4.048 4.120 -0.020 0.000 0.244 407 V C 1.598 177.536 176.094 -0.260 0.000 1.037 407 V CA 1.624 63.460 62.300 -0.773 0.000 1.029 407 V CB -0.265 31.073 31.823 -0.809 0.000 0.663 407 V HN 0.840 nan 8.190 nan 0.000 0.454 408 R N -1.013 119.395 120.500 -0.153 0.000 2.820 408 R HA 0.317 4.645 4.340 -0.020 0.000 0.096 408 R C -0.345 175.911 176.300 -0.075 0.000 0.813 408 R CA -0.668 55.398 56.100 -0.055 0.000 0.636 408 R CB 0.457 30.753 30.300 -0.005 0.000 0.540 408 R HN 0.092 nan 8.270 nan 0.000 0.343 409 K N 0.782 121.098 120.400 -0.139 0.000 2.414 409 K HA 0.124 4.432 4.320 -0.020 0.000 0.272 409 K C -0.757 175.678 176.600 -0.276 0.000 0.993 409 K CA 0.538 56.626 56.287 -0.332 0.000 0.964 409 K CB 1.068 33.166 32.500 -0.670 0.000 0.925 409 K HN 0.213 nan 8.250 nan 0.000 0.487 410 S N 2.488 118.054 115.700 -0.224 0.000 2.417 410 S HA 0.263 4.721 4.470 -0.020 0.000 0.189 410 S C -1.765 172.948 174.600 0.189 0.000 1.005 410 S CA -0.706 57.505 58.200 0.017 0.000 1.116 410 S CB -0.056 63.250 63.200 0.176 0.000 1.343 410 S HN 0.394 nan 8.310 nan 0.000 0.406 411 Y N 1.240 121.559 120.300 0.032 0.000 2.487 411 Y HA 0.721 5.258 4.550 -0.021 0.000 0.337 411 Y C 1.424 177.372 175.900 0.080 0.000 1.076 411 Y CA -0.422 57.687 58.100 0.014 0.000 1.115 411 Y CB 0.586 39.051 38.460 0.008 0.000 1.235 411 Y HN 0.726 nan 8.280 nan 0.000 0.468 412 G N 1.424 110.355 108.800 0.219 0.000 2.629 412 G HA2 -0.346 3.602 3.960 -0.020 0.000 0.335 412 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.335 412 G C 1.358 176.405 174.900 0.244 0.000 1.347 412 G CA 0.798 46.008 45.100 0.185 0.000 0.979 412 G HN 1.205 nan 8.290 nan 0.000 0.534 413 G N -0.304 108.651 108.800 0.258 0.000 2.422 413 G HA2 0.185 4.133 3.960 -0.020 0.000 0.218 413 G HA3 0.185 4.133 3.960 -0.020 0.000 0.218 413 G C 2.140 177.258 174.900 0.363 0.000 1.146 413 G CA 2.734 48.008 45.100 0.289 0.000 0.769 413 G HN 1.788 nan 8.290 nan 0.000 0.547 414 A N 0.006 123.049 122.820 0.372 0.000 2.019 414 A HA -0.095 4.213 4.320 -0.020 0.000 0.219 414 A C 2.038 179.681 177.584 0.099 0.000 1.164 414 A CA 1.777 53.858 52.037 0.075 0.000 0.644 414 A CB -0.716 18.145 19.000 -0.232 0.000 0.805 414 A HN 0.623 nan 8.150 nan 0.000 0.449 415 H N 0.048 119.160 119.070 0.070 0.000 2.326 415 H HA -0.070 4.475 4.556 -0.019 0.000 0.301 415 H C 1.900 177.250 175.328 0.036 0.000 1.081 415 H CA 1.892 57.967 56.048 0.045 0.000 1.334 415 H CB -0.106 29.704 29.762 0.079 0.000 1.385 415 H HN 0.475 nan 8.280 nan 0.000 0.504 416 I N 1.177 121.730 120.570 -0.029 0.000 2.226 416 I HA -0.200 3.958 4.170 -0.020 0.000 0.245 416 I C 2.904 178.997 176.117 -0.039 0.000 1.100 416 I CA 0.997 62.243 61.300 -0.090 0.000 1.374 416 I CB -0.414 37.620 38.000 0.056 0.000 1.057 416 I HN 0.267 nan 8.210 nan 0.000 0.413 417 A N 0.211 123.078 122.820 0.078 0.000 2.172 417 A HA -0.072 4.236 4.320 -0.020 0.000 0.216 417 A C 2.089 179.765 177.584 0.154 0.000 1.154 417 A CA 1.043 53.178 52.037 0.162 0.000 0.701 417 A CB -0.289 18.856 19.000 0.242 0.000 0.789 417 A HN 0.298 nan 8.150 nan 0.000 0.465 418 M N -0.886 118.703 119.600 -0.019 0.000 2.495 418 M HA 0.176 4.644 4.480 -0.020 0.000 0.237 418 M C 0.497 176.534 176.300 -0.439 0.000 1.131 418 M CA 0.447 55.706 55.300 -0.068 0.000 1.032 418 M CB -0.833 31.722 32.600 -0.076 0.000 1.513 418 M HN 0.481 nan 8.290 nan 0.000 0.488 419 S N 1.350 116.731 115.700 -0.533 0.000 3.159 419 S HA -0.051 4.408 4.470 -0.020 0.000 0.833 419 S C -0.500 173.849 174.600 -0.417 0.000 0.614 419 S CA -0.295 57.483 58.200 -0.702 0.000 1.529 419 S CB -1.192 61.230 63.200 -1.296 0.000 1.037 419 S HN 0.504 nan 8.310 nan 0.000 0.862 420 I N 2.021 122.408 120.570 -0.304 0.000 2.910 420 I HA 0.602 4.760 4.170 -0.020 0.000 0.310 420 I C 1.361 177.397 176.117 -0.136 0.000 1.043 420 I CA -1.291 59.872 61.300 -0.228 0.000 1.053 420 I CB 1.113 38.967 38.000 -0.244 0.000 1.242 420 I HN 0.473 nan 8.210 nan 0.000 0.452 421 K N 1.566 121.912 120.400 -0.090 0.000 2.059 421 K HA -0.191 4.117 4.320 -0.020 0.000 0.212 421 K C 2.045 178.623 176.600 -0.037 0.000 1.050 421 K CA 2.510 58.762 56.287 -0.058 0.000 0.927 421 K CB -0.346 32.130 32.500 -0.041 0.000 0.714 421 K HN 0.877 nan 8.250 nan 0.000 0.447 422 S N 0.934 116.620 115.700 -0.023 0.000 2.469 422 S HA -0.080 4.378 4.470 -0.020 0.000 0.238 422 S C 1.703 176.297 174.600 -0.009 0.000 0.998 422 S CA 0.687 58.883 58.200 -0.007 0.000 0.957 422 S CB -0.073 63.132 63.200 0.008 0.000 0.764 422 S HN 0.204 nan 8.310 nan 0.000 0.514 423 L N 0.683 121.888 121.223 -0.029 0.000 2.529 423 L HA 0.342 4.670 4.340 -0.020 0.000 0.223 423 L C 1.470 178.335 176.870 -0.009 0.000 1.113 423 L CA 1.430 56.259 54.840 -0.018 0.000 0.861 423 L CB -0.422 41.614 42.059 -0.038 0.000 1.012 423 L HN 0.638 nan 8.230 nan 0.000 0.461 424 G N -0.723 108.063 108.800 -0.024 0.000 2.273 424 G HA2 -0.149 3.799 3.960 -0.020 0.000 0.162 424 G HA3 -0.149 3.799 3.960 -0.020 0.000 0.162 424 G C 0.499 175.383 174.900 -0.025 0.000 1.006 424 G CA -0.025 45.072 45.100 -0.005 0.000 0.704 424 G HN 0.584 nan 8.290 nan 0.000 0.487 425 A N 0.818 123.591 122.820 -0.080 0.000 2.524 425 A HA 0.495 4.803 4.320 -0.020 0.000 0.250 425 A C 1.236 178.790 177.584 -0.050 0.000 1.078 425 A CA 0.932 52.914 52.037 -0.092 0.000 0.761 425 A CB 0.223 19.133 19.000 -0.149 0.000 1.012 425 A HN 0.244 nan 8.150 nan 0.000 0.500 426 D N 1.496 121.884 120.400 -0.020 0.000 2.123 426 D HA 0.026 4.654 4.640 -0.020 0.000 0.200 426 D C 0.231 176.511 176.300 -0.034 0.000 0.976 426 D CA 1.400 55.396 54.000 -0.007 0.000 0.831 426 D CB 0.080 40.896 40.800 0.026 0.000 0.974 426 D HN 0.519 nan 8.370 nan 0.000 0.469 427 L N 0.413 121.607 121.223 -0.048 0.000 2.422 427 L HA 0.421 4.749 4.340 -0.020 0.000 0.264 427 L C -1.020 175.730 176.870 -0.200 0.000 0.984 427 L CA -0.738 54.015 54.840 -0.145 0.000 0.819 427 L CB 3.358 45.389 42.059 -0.047 0.000 1.330 427 L HN -0.354 nan 8.230 nan 0.000 0.410 428 V N 2.483 122.176 119.914 -0.368 0.000 2.525 428 V HA 0.503 4.611 4.120 -0.020 0.000 0.299 428 V C -1.177 174.677 176.094 -0.400 0.000 1.034 428 V CA -0.558 61.588 62.300 -0.256 0.000 0.863 428 V CB 1.720 33.458 31.823 -0.142 0.000 0.999 428 V HN 0.469 nan 8.190 nan 0.000 0.423 429 Y N 2.172 122.491 120.300 0.031 0.000 2.598 429 Y HA 0.878 5.418 4.550 -0.017 0.000 0.340 429 Y C 0.310 176.243 175.900 0.054 0.000 1.038 429 Y CA -0.817 57.319 58.100 0.061 0.000 1.100 429 Y CB 2.337 40.852 38.460 0.091 0.000 1.281 429 Y HN 0.709 nan 8.280 nan 0.000 0.488 430 A N 0.705 123.684 122.820 0.265 0.000 2.486 430 A HA 0.650 4.958 4.320 -0.020 0.000 0.300 430 A C -1.980 175.785 177.584 0.301 0.000 1.048 430 A CA -0.756 51.387 52.037 0.177 0.000 0.696 430 A CB 0.751 19.796 19.000 0.074 0.000 1.278 430 A HN 0.631 nan 8.150 nan 0.000 0.405 431 W N 1.457 122.756 121.300 -0.001 0.000 2.183 431 W HA 0.468 5.116 4.660 -0.020 0.000 0.348 431 W C -1.942 174.543 176.519 -0.057 0.000 1.257 431 W CA -1.695 55.638 57.345 -0.020 0.000 1.324 431 W CB -0.053 29.390 29.460 -0.029 0.000 1.144 431 W HN 0.497 nan 8.180 nan 0.000 0.622 432 P HA -0.145 nan 4.420 nan 0.000 0.221 432 P C 1.290 178.630 177.300 0.067 0.000 1.145 432 P CA 2.276 65.414 63.100 0.064 0.000 0.795 432 P CB 0.017 31.766 31.700 0.081 0.000 0.775 433 T N -4.196 110.440 114.554 0.138 0.000 3.129 433 T HA 0.327 4.665 4.350 -0.020 0.000 0.251 433 T C 0.907 175.654 174.700 0.079 0.000 1.117 433 T CA -0.176 61.989 62.100 0.110 0.000 1.034 433 T CB -0.559 68.391 68.868 0.137 0.000 0.968 433 T HN 0.006 nan 8.240 nan 0.000 0.526 434 A N 2.391 125.251 122.820 0.067 0.000 2.440 434 A HA 0.469 4.777 4.320 -0.020 0.000 0.251 434 A C 0.200 177.803 177.584 0.030 0.000 1.089 434 A CA -0.711 51.341 52.037 0.026 0.000 0.779 434 A CB 0.106 19.113 19.000 0.013 0.000 1.022 434 A HN 0.669 nan 8.150 nan 0.000 0.492 435 E N 2.681 122.917 120.200 0.061 0.000 2.220 435 E HA 0.537 4.876 4.350 -0.020 0.000 0.256 435 E C -1.448 175.248 176.600 0.160 0.000 0.881 435 E CA -0.379 56.093 56.400 0.121 0.000 0.766 435 E CB 1.329 31.146 29.700 0.194 0.000 1.187 435 E HN 0.522 nan 8.360 nan 0.000 0.419 436 I N 2.422 123.046 120.570 0.090 0.000 2.321 436 I HA 0.576 4.734 4.170 -0.020 0.000 0.291 436 I C -0.317 175.780 176.117 -0.034 0.000 0.998 436 I CA -0.589 60.710 61.300 -0.001 0.000 1.227 436 I CB 1.471 39.436 38.000 -0.060 0.000 1.368 436 I HN 0.641 nan 8.210 nan 0.000 0.466 437 A N 4.914 127.716 122.820 -0.031 0.000 2.486 437 A HA 0.433 4.741 4.320 -0.020 0.000 0.300 437 A C 0.354 177.844 177.584 -0.158 0.000 1.048 437 A CA -0.485 51.469 52.037 -0.137 0.000 0.696 437 A CB 1.829 20.689 19.000 -0.234 0.000 1.278 437 A HN 0.525 nan 8.150 nan 0.000 0.405 438 V N 1.479 121.289 119.914 -0.174 0.000 2.568 438 V HA 0.026 4.134 4.120 -0.020 0.000 0.253 438 V C 0.708 176.740 176.094 -0.103 0.000 1.072 438 V CA 2.971 65.195 62.300 -0.126 0.000 1.084 438 V CB -0.505 31.230 31.823 -0.148 0.000 0.676 438 V HN 1.048 nan 8.190 nan 0.000 0.469 439 T N -1.987 112.455 114.554 -0.187 0.000 2.718 439 T HA 0.483 4.821 4.350 -0.020 0.000 0.306 439 T C -0.128 174.286 174.700 -0.476 0.000 1.485 439 T CA -0.206 61.769 62.100 -0.209 0.000 0.997 439 T CB 0.997 69.766 68.868 -0.165 0.000 1.504 439 T HN 0.431 nan 8.240 nan 0.000 0.497 440 G N 2.206 110.733 108.800 -0.455 0.000 2.353 440 G HA2 0.335 4.283 3.960 -0.020 0.000 0.239 440 G HA3 0.335 4.283 3.960 -0.020 0.000 0.239 440 G C -0.999 173.650 174.900 -0.420 0.000 1.295 440 G CA -0.820 43.907 45.100 -0.623 0.000 0.884 440 G HN 0.443 nan 8.290 nan 0.000 0.537 441 P HA -0.259 nan 4.420 nan 0.000 0.217 441 P C 1.350 178.502 177.300 -0.247 0.000 1.162 441 P CA 1.618 64.580 63.100 -0.230 0.000 0.901 441 P CB 0.223 31.946 31.700 0.039 0.000 0.793 442 E N -0.110 120.012 120.200 -0.131 0.000 2.070 442 E HA -0.178 4.160 4.350 -0.020 0.000 0.197 442 E C 2.331 178.856 176.600 -0.126 0.000 1.004 442 E CA 1.729 58.072 56.400 -0.094 0.000 0.805 442 E CB -0.956 28.718 29.700 -0.044 0.000 0.744 442 E HN 0.229 nan 8.360 nan 0.000 0.451 443 G N 0.455 109.170 108.800 -0.142 0.000 2.422 443 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.218 443 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.218 443 G C 1.628 176.414 174.900 -0.189 0.000 1.146 443 G CA 1.014 46.032 45.100 -0.136 0.000 0.769 443 G HN 0.430 nan 8.290 nan 0.000 0.547 444 A N 0.630 123.265 122.820 -0.308 0.000 1.877 444 A HA 0.025 4.334 4.320 -0.020 0.000 0.216 444 A C 2.680 180.044 177.584 -0.367 0.000 1.186 444 A CA 2.626 54.407 52.037 -0.426 0.000 0.620 444 A CB -0.887 17.640 19.000 -0.787 0.000 0.822 444 A HN 0.915 nan 8.150 nan 0.000 0.443 445 V N -2.311 117.402 119.914 -0.335 0.000 2.809 445 V HA -0.005 4.103 4.120 -0.020 0.000 0.256 445 V C 2.008 178.128 176.094 0.043 0.000 1.080 445 V CA 1.935 64.205 62.300 -0.049 0.000 1.102 445 V CB -0.889 30.937 31.823 0.004 0.000 0.705 445 V HN 0.528 nan 8.190 nan 0.000 0.475 446 R N 0.744 121.215 120.500 -0.048 0.000 2.319 446 R HA 0.262 4.590 4.340 -0.020 0.000 0.204 446 R C 1.482 177.762 176.300 -0.033 0.000 0.954 446 R CA 1.058 57.145 56.100 -0.022 0.000 1.066 446 R CB -0.041 30.235 30.300 -0.040 0.000 0.991 446 R HN 0.851 nan 8.270 nan 0.000 0.486 447 I N -5.147 115.384 120.570 -0.065 0.000 4.770 447 I HA 0.053 4.212 4.170 -0.020 0.000 0.327 447 I C 1.295 177.341 176.117 -0.119 0.000 1.271 447 I CA -0.214 61.037 61.300 -0.081 0.000 1.320 447 I CB -0.077 37.865 38.000 -0.098 0.000 1.319 447 I HN -0.050 nan 8.210 nan 0.000 0.462 448 L N 0.802 121.919 121.223 -0.178 0.000 2.093 448 L HA -0.034 4.295 4.340 -0.020 0.000 0.208 448 L C 0.508 177.064 176.870 -0.524 0.000 1.085 448 L CA 1.594 56.209 54.840 -0.375 0.000 0.755 448 L CB -0.202 41.556 42.059 -0.501 0.000 0.904 448 L HN 0.259 nan 8.230 nan 0.000 0.435 449 Y N -0.848 119.430 120.300 -0.037 0.000 2.836 449 Y HA 0.248 4.786 4.550 -0.020 0.000 0.359 449 Y C 1.136 177.022 175.900 -0.024 0.000 1.060 449 Y CA -0.816 57.271 58.100 -0.021 0.000 1.161 449 Y CB 0.098 38.550 38.460 -0.014 0.000 1.225 449 Y HN -0.133 nan 8.280 nan 0.000 0.621 450 R N 1.170 121.695 120.500 0.042 0.000 2.080 450 R HA -0.107 4.221 4.340 -0.020 0.000 0.236 450 R C 1.331 177.656 176.300 0.042 0.000 1.137 450 R CA 1.275 57.392 56.100 0.027 0.000 0.943 450 R CB -0.285 30.013 30.300 -0.003 0.000 0.846 450 R HN 0.414 nan 8.270 nan 0.000 0.431 451 K N 0.029 120.457 120.400 0.047 0.000 2.642 451 K HA 0.143 4.452 4.320 -0.020 0.000 0.273 451 K C 0.759 177.404 176.600 0.075 0.000 1.029 451 K CA 0.187 56.500 56.287 0.044 0.000 1.071 451 K CB 0.145 32.664 32.500 0.031 0.000 1.451 451 K HN -0.012 nan 8.250 nan 0.000 0.559 452 E N -0.875 119.362 120.200 0.062 0.000 3.760 452 E HA -0.261 4.078 4.350 -0.020 0.000 0.317 452 E C 0.042 176.673 176.600 0.052 0.000 0.730 452 E CA 1.775 58.219 56.400 0.073 0.000 1.106 452 E CB -1.819 27.967 29.700 0.143 0.000 1.574 452 E HN 0.655 nan 8.360 nan 0.000 0.451 453 I N -0.441 120.160 120.570 0.052 0.000 3.947 453 I HA 0.221 4.379 4.170 -0.020 0.000 0.327 453 I C 1.052 177.179 176.117 0.017 0.000 1.519 453 I CA 0.232 61.549 61.300 0.027 0.000 1.122 453 I CB -0.050 37.980 38.000 0.051 0.000 1.146 453 I HN 0.322 nan 8.210 nan 0.000 0.442 454 Q N -0.045 119.766 119.800 0.018 0.000 2.299 454 Q HA 0.068 4.396 4.340 -0.020 0.000 0.170 454 Q C 0.104 176.110 176.000 0.011 0.000 0.664 454 Q CA -0.219 55.591 55.803 0.012 0.000 0.895 454 Q CB 0.360 29.106 28.738 0.013 0.000 1.203 454 Q HN 0.398 nan 8.270 nan 0.000 0.382 455 Q N 1.213 121.022 119.800 0.016 0.000 2.636 455 Q HA 0.751 5.079 4.340 -0.020 0.000 0.233 455 Q C -0.692 175.319 176.000 0.018 0.000 1.143 455 Q CA -0.287 55.525 55.803 0.015 0.000 0.969 455 Q CB 1.398 30.145 28.738 0.015 0.000 1.185 455 Q HN 0.282 nan 8.270 nan 0.000 0.546 456 A N 1.132 123.959 122.820 0.012 0.000 3.184 456 A HA 0.799 5.107 4.320 -0.020 0.000 0.206 456 A C -0.213 177.374 177.584 0.006 0.000 1.262 456 A CA -0.661 51.383 52.037 0.010 0.000 0.891 456 A CB 1.389 20.389 19.000 0.000 0.000 1.526 456 A HN 0.444 nan 8.150 nan 0.000 0.508 457 S N 0.710 116.411 115.700 0.002 0.000 2.256 457 S HA 0.418 4.876 4.470 -0.020 0.000 0.210 457 S C -0.907 173.690 174.600 -0.004 0.000 1.329 457 S CA -0.167 58.033 58.200 0.000 0.000 1.267 457 S CB -1.338 61.864 63.200 0.003 0.000 1.086 457 S HN 0.800 nan 8.310 nan 0.000 0.468 458 N N 0.121 118.817 118.700 -0.006 0.000 5.024 458 N HA 0.095 4.823 4.740 -0.020 0.000 0.160 458 N C -3.008 172.496 175.510 -0.010 0.000 1.071 458 N CA -1.096 51.948 53.050 -0.009 0.000 1.071 458 N CB 0.267 38.746 38.487 -0.014 0.000 1.562 458 N HN -0.123 nan 8.380 nan 0.000 0.985 459 P HA -0.246 nan 4.420 nan 0.000 0.222 459 P C 0.024 177.318 177.300 -0.010 0.000 0.821 459 P CA 1.573 64.669 63.100 -0.007 0.000 1.062 459 P CB 0.069 31.765 31.700 -0.006 0.000 0.720 460 D N -2.454 117.939 120.400 -0.012 0.000 2.571 460 D HA 0.048 4.676 4.640 -0.020 0.000 0.239 460 D C -0.269 176.019 176.300 -0.020 0.000 1.267 460 D CA 0.093 54.084 54.000 -0.015 0.000 0.823 460 D CB -0.383 40.410 40.800 -0.011 0.000 1.056 460 D HN 0.150 nan 8.370 nan 0.000 0.494 461 D N 0.580 120.967 120.400 -0.022 0.000 2.370 461 D HA 0.023 4.651 4.640 -0.020 0.000 0.230 461 D C 0.495 176.770 176.300 -0.040 0.000 1.143 461 D CA 0.241 54.225 54.000 -0.027 0.000 0.834 461 D CB 1.050 41.837 40.800 -0.022 0.000 0.944 461 D HN 0.084 nan 8.370 nan 0.000 0.504 462 V N -0.763 119.124 119.914 -0.045 0.000 2.666 462 V HA 0.299 4.407 4.120 -0.020 0.000 0.269 462 V C 0.325 176.374 176.094 -0.073 0.000 0.926 462 V CA -0.570 61.687 62.300 -0.071 0.000 1.035 462 V CB -0.063 31.720 31.823 -0.066 0.000 1.099 462 V HN 0.129 nan 8.190 nan 0.000 0.519 463 L N -1.664 119.517 121.223 -0.069 0.000 2.195 463 L HA 0.504 4.832 4.340 -0.020 0.000 0.222 463 L C 1.563 178.403 176.870 -0.051 0.000 1.132 463 L CA -0.050 54.757 54.840 -0.055 0.000 1.159 463 L CB 0.085 42.125 42.059 -0.032 0.000 2.382 463 L HN 0.181 nan 8.230 nan 0.000 0.523 464 K N 1.102 121.478 120.400 -0.040 0.000 2.352 464 K HA 0.076 4.384 4.320 -0.020 0.000 0.194 464 K C 1.767 178.348 176.600 -0.032 0.000 1.038 464 K CA 1.050 57.321 56.287 -0.027 0.000 1.023 464 K CB 0.314 32.805 32.500 -0.015 0.000 0.840 464 K HN 0.506 nan 8.250 nan 0.000 0.519 465 Q N 0.426 120.195 119.800 -0.051 0.000 2.297 465 Q HA -0.007 4.321 4.340 -0.020 0.000 0.204 465 Q C 1.779 177.732 176.000 -0.078 0.000 0.962 465 Q CA 0.874 56.643 55.803 -0.057 0.000 0.879 465 Q CB 0.025 28.724 28.738 -0.065 0.000 0.947 465 Q HN -0.043 nan 8.270 nan 0.000 0.462 466 R N 0.761 121.189 120.500 -0.120 0.000 2.062 466 R HA 0.036 4.364 4.340 -0.020 0.000 0.226 466 R C 2.357 178.654 176.300 -0.005 0.000 1.125 466 R CA 1.228 57.231 56.100 -0.162 0.000 0.966 466 R CB -0.886 29.216 30.300 -0.330 0.000 0.861 466 R HN 0.583 nan 8.270 nan 0.000 0.433 467 I N -0.191 120.381 120.570 0.003 0.000 2.286 467 I HA -0.094 4.064 4.170 -0.020 0.000 0.248 467 I C 2.015 178.183 176.117 0.085 0.000 1.115 467 I CA 1.774 63.107 61.300 0.055 0.000 1.392 467 I CB -0.549 37.461 38.000 0.017 0.000 1.065 467 I HN 0.006 nan 8.210 nan 0.000 0.418 468 A N 1.453 124.296 122.820 0.037 0.000 1.933 468 A HA -0.234 4.074 4.320 -0.020 0.000 0.218 468 A C 2.371 179.972 177.584 0.028 0.000 1.175 468 A CA 1.946 54.000 52.037 0.028 0.000 0.628 468 A CB -0.990 18.012 19.000 0.004 0.000 0.814 468 A HN 0.801 nan 8.150 nan 0.000 0.444 469 E N -2.171 118.045 120.200 0.027 0.000 2.112 469 E HA -0.199 4.139 4.350 -0.020 0.000 0.190 469 E C 1.940 178.559 176.600 0.032 0.000 0.979 469 E CA 1.100 57.507 56.400 0.011 0.000 0.814 469 E CB -0.580 29.118 29.700 -0.004 0.000 0.762 469 E HN 0.628 nan 8.360 nan 0.000 0.460 470 Y N 2.012 122.314 120.300 0.005 0.000 2.224 470 Y HA -0.079 4.458 4.550 -0.020 0.000 0.289 470 Y C 2.252 178.161 175.900 0.016 0.000 1.146 470 Y CA 1.711 59.850 58.100 0.065 0.000 1.182 470 Y CB 0.093 38.629 38.460 0.127 0.000 0.983 470 Y HN -0.106 nan 8.280 nan 0.000 0.524 471 R N 0.438 121.001 120.500 0.105 0.000 2.075 471 R HA -0.134 4.194 4.340 -0.020 0.000 0.232 471 R C 2.289 178.552 176.300 -0.061 0.000 1.126 471 R CA 1.652 57.775 56.100 0.039 0.000 0.963 471 R CB -0.282 30.069 30.300 0.084 0.000 0.858 471 R HN 0.320 nan 8.270 nan 0.000 0.435 472 K N 0.646 120.999 120.400 -0.080 0.000 2.296 472 K HA -0.083 4.225 4.320 -0.020 0.000 0.200 472 K C 1.806 178.287 176.600 -0.199 0.000 1.048 472 K CA 1.024 57.257 56.287 -0.089 0.000 0.966 472 K CB -0.129 32.335 32.500 -0.060 0.000 0.754 472 K HN 0.107 nan 8.250 nan 0.000 0.466 473 L N -0.018 120.969 121.223 -0.393 0.000 2.068 473 L HA 0.075 4.403 4.340 -0.020 0.000 0.204 473 L C 1.369 177.586 176.870 -1.087 0.000 1.076 473 L CA 1.659 56.011 54.840 -0.813 0.000 0.753 473 L CB -0.072 41.304 42.059 -1.138 0.000 0.910 473 L HN 0.096 nan 8.230 nan 0.000 0.439 474 F N -2.277 117.423 119.950 -0.418 0.000 2.834 474 F HA 0.422 4.937 4.527 -0.019 0.000 0.332 474 F C 1.421 177.068 175.800 -0.255 0.000 1.056 474 F CA -0.127 57.591 58.000 -0.469 0.000 1.178 474 F CB -0.764 37.680 39.000 -0.927 0.000 1.037 474 F HN -0.150 nan 8.300 nan 0.000 0.580 475 A N 2.071 124.870 122.820 -0.036 0.000 3.046 475 A HA 0.411 4.719 4.320 -0.020 0.000 0.259 475 A C -0.116 177.504 177.584 0.060 0.000 1.843 475 A CA 0.215 52.287 52.037 0.058 0.000 1.451 475 A CB -1.959 17.096 19.000 0.091 0.000 1.025 475 A HN 0.581 nan 8.150 nan 0.000 0.625 476 N N -1.247 117.489 118.700 0.061 0.000 3.106 476 N HA 0.561 5.289 4.740 -0.020 0.000 0.253 476 N C -2.905 172.610 175.510 0.008 0.000 1.506 476 N CA -1.193 51.879 53.050 0.037 0.000 0.876 476 N CB 1.088 39.632 38.487 0.095 0.000 1.452 476 N HN -0.128 nan 8.380 nan 0.000 0.542 477 P HA 0.176 nan 4.420 nan 0.000 0.282 477 P C 0.019 177.253 177.300 -0.111 0.000 1.327 477 P CA 0.362 63.377 63.100 -0.142 0.000 0.949 477 P CB 0.229 31.791 31.700 -0.230 0.000 1.445 478 Y N -1.847 118.548 120.300 0.158 0.000 2.373 478 Y HA -0.026 4.512 4.550 -0.020 0.000 0.293 478 Y C 2.460 178.466 175.900 0.177 0.000 1.129 478 Y CA 0.499 58.681 58.100 0.136 0.000 1.226 478 Y CB -1.130 37.389 38.460 0.099 0.000 1.000 478 Y HN -0.007 nan 8.280 nan 0.000 0.549 479 W N 0.692 122.097 121.300 0.175 0.000 2.379 479 W HA -0.147 4.501 4.660 -0.020 0.000 0.307 479 W C 2.510 179.095 176.519 0.109 0.000 1.200 479 W CA 2.508 59.947 57.345 0.156 0.000 1.297 479 W CB -0.420 29.174 29.460 0.222 0.000 1.140 479 W HN -0.040 nan 8.180 nan 0.000 0.507 480 A N 0.524 123.620 122.820 0.460 0.000 1.902 480 A HA -0.088 4.220 4.320 -0.020 0.000 0.217 480 A C 2.035 179.661 177.584 0.072 0.000 1.181 480 A CA 2.409 54.606 52.037 0.266 0.000 0.623 480 A CB -1.529 17.628 19.000 0.261 0.000 0.818 480 A HN 0.403 nan 8.150 nan 0.000 0.443 481 A N -0.412 122.465 122.820 0.096 0.000 2.015 481 A HA -0.135 4.174 4.320 -0.020 0.000 0.219 481 A C 1.861 179.453 177.584 0.014 0.000 1.163 481 A CA 1.560 53.637 52.037 0.067 0.000 0.646 481 A CB -0.432 18.648 19.000 0.132 0.000 0.806 481 A HN 0.644 nan 8.150 nan 0.000 0.448 482 E N -0.442 119.742 120.200 -0.026 0.000 2.274 482 E HA -0.074 4.264 4.350 -0.020 0.000 0.194 482 E C 0.922 177.407 176.600 -0.193 0.000 0.996 482 E CA 0.590 56.928 56.400 -0.104 0.000 0.840 482 E CB 0.103 29.719 29.700 -0.139 0.000 0.772 482 E HN 0.272 nan 8.360 nan 0.000 0.491 483 K N -0.460 119.782 120.400 -0.263 0.000 2.417 483 K HA 0.120 4.428 4.320 -0.020 0.000 0.196 483 K C 1.022 177.546 176.600 -0.127 0.000 1.023 483 K CA 0.577 56.702 56.287 -0.270 0.000 1.122 483 K CB 0.757 32.999 32.500 -0.430 0.000 0.850 483 K HN 0.234 nan 8.250 nan 0.000 0.521 484 G N 1.531 110.283 108.800 -0.080 0.000 2.189 484 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.267 484 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.267 484 G C 0.960 175.842 174.900 -0.030 0.000 0.975 484 G CA 0.599 45.671 45.100 -0.046 0.000 0.644 484 G HN 0.355 nan 8.290 nan 0.000 0.537 485 L N -0.280 120.935 121.223 -0.013 0.000 2.191 485 L HA 0.141 4.469 4.340 -0.020 0.000 0.212 485 L C 1.633 178.509 176.870 0.010 0.000 1.103 485 L CA 1.543 56.396 54.840 0.022 0.000 0.769 485 L CB -0.447 41.664 42.059 0.087 0.000 0.908 485 L HN 0.549 nan 8.230 nan 0.000 0.438 486 V N -3.718 116.197 119.914 0.002 0.000 2.540 486 V HA 0.292 4.400 4.120 -0.020 0.000 0.302 486 V C 0.484 176.540 176.094 -0.063 0.000 1.035 486 V CA -0.751 61.530 62.300 -0.031 0.000 0.873 486 V CB 2.061 33.894 31.823 0.017 0.000 0.992 486 V HN 0.015 nan 8.190 nan 0.000 0.428 487 D N 2.609 122.907 120.400 -0.170 0.000 2.144 487 D HA 0.035 4.663 4.640 -0.020 0.000 0.200 487 D C 0.162 176.437 176.300 -0.043 0.000 0.978 487 D CA 2.017 55.919 54.000 -0.163 0.000 0.833 487 D CB 0.458 41.056 40.800 -0.337 0.000 0.961 487 D HN 0.869 nan 8.370 nan 0.000 0.470 488 D N -1.517 118.895 120.400 0.020 0.000 2.648 488 D HA 0.172 4.800 4.640 -0.020 0.000 0.244 488 D C -1.591 174.859 176.300 0.250 0.000 1.244 488 D CA -0.555 53.559 54.000 0.190 0.000 0.772 488 D CB 1.957 42.943 40.800 0.309 0.000 1.379 488 D HN -0.342 nan 8.370 nan 0.000 0.428 489 V N 2.361 122.407 119.914 0.220 0.000 2.435 489 V HA 0.690 4.798 4.120 -0.020 0.000 0.290 489 V C -0.166 176.042 176.094 0.190 0.000 1.030 489 V CA -0.590 61.828 62.300 0.196 0.000 0.881 489 V CB 1.224 33.158 31.823 0.186 0.000 0.983 489 V HN 0.558 nan 8.190 nan 0.000 0.445 490 I N 2.979 123.652 120.570 0.170 0.000 3.042 490 I HA 0.511 4.669 4.170 -0.020 0.000 0.310 490 I C -0.128 175.977 176.117 -0.020 0.000 1.117 490 I CA -0.756 60.592 61.300 0.080 0.000 1.003 490 I CB 2.524 40.551 38.000 0.046 0.000 1.228 490 I HN 0.707 nan 8.210 nan 0.000 0.443 491 E N 5.950 126.095 120.200 -0.091 0.000 2.290 491 E HA 0.168 4.506 4.350 -0.020 0.000 0.277 491 E C -1.969 174.399 176.600 -0.386 0.000 1.035 491 E CA -1.271 55.010 56.400 -0.200 0.000 0.873 491 E CB 0.371 29.989 29.700 -0.138 0.000 1.029 491 E HN 0.399 nan 8.360 nan 0.000 0.419 492 P HA -0.314 nan 4.420 nan 0.000 0.218 492 P C 1.194 178.125 177.300 -0.615 0.000 1.152 492 P CA 1.828 64.130 63.100 -1.329 0.000 0.857 492 P CB 0.085 30.755 31.700 -1.717 0.000 0.787 493 K N -1.008 119.160 120.400 -0.386 0.000 2.280 493 K HA -0.147 4.161 4.320 -0.020 0.000 0.202 493 K C 1.022 177.544 176.600 -0.129 0.000 1.047 493 K CA 1.710 57.873 56.287 -0.207 0.000 0.942 493 K CB -0.616 31.792 32.500 -0.154 0.000 0.739 493 K HN 0.090 nan 8.250 nan 0.000 0.457 494 D N 0.855 121.174 120.400 -0.135 0.000 2.340 494 D HA 0.003 4.631 4.640 -0.020 0.000 0.220 494 D C 0.992 177.257 176.300 -0.059 0.000 1.039 494 D CA 0.471 54.421 54.000 -0.083 0.000 0.866 494 D CB 0.290 41.041 40.800 -0.082 0.000 0.913 494 D HN 0.247 nan 8.370 nan 0.000 0.523 495 T N 0.749 115.292 114.554 -0.019 0.000 2.685 495 T HA -0.239 4.099 4.350 -0.020 0.000 0.268 495 T C 1.932 176.651 174.700 0.032 0.000 1.034 495 T CA 1.170 63.313 62.100 0.073 0.000 1.149 495 T CB 0.073 69.102 68.868 0.267 0.000 0.860 495 T HN 0.239 nan 8.240 nan 0.000 0.449 496 R N 0.870 121.389 120.500 0.032 0.000 2.075 496 R HA -0.039 4.289 4.340 -0.020 0.000 0.232 496 R C 2.559 178.868 176.300 0.014 0.000 1.126 496 R CA 1.206 57.326 56.100 0.034 0.000 0.963 496 R CB -0.045 30.279 30.300 0.040 0.000 0.858 496 R HN 0.375 nan 8.270 nan 0.000 0.435 497 R N 0.257 120.753 120.500 -0.007 0.000 2.075 497 R HA -0.081 4.247 4.340 -0.020 0.000 0.232 497 R C 2.417 178.695 176.300 -0.037 0.000 1.126 497 R CA 1.491 57.584 56.100 -0.012 0.000 0.963 497 R CB -0.658 29.632 30.300 -0.017 0.000 0.858 497 R HN 0.270 nan 8.270 nan 0.000 0.435 498 V N 0.423 120.276 119.914 -0.101 0.000 2.626 498 V HA -0.114 3.994 4.120 -0.020 0.000 0.252 498 V C 1.934 177.947 176.094 -0.134 0.000 1.067 498 V CA 1.407 63.587 62.300 -0.199 0.000 1.081 498 V CB -0.412 31.107 31.823 -0.507 0.000 0.686 498 V HN 0.268 nan 8.190 nan 0.000 0.468 499 I N 0.025 120.557 120.570 -0.063 0.000 2.406 499 I HA -0.068 4.090 4.170 -0.020 0.000 0.249 499 I C 2.484 178.634 176.117 0.056 0.000 1.122 499 I CA 2.107 63.421 61.300 0.022 0.000 1.431 499 I CB 0.035 38.066 38.000 0.052 0.000 1.087 499 I HN 0.351 nan 8.210 nan 0.000 0.424 500 V N 1.463 121.405 119.914 0.047 0.000 2.358 500 V HA -0.157 3.951 4.120 -0.020 0.000 0.246 500 V C 2.671 178.802 176.094 0.063 0.000 1.047 500 V CA 1.895 64.234 62.300 0.065 0.000 1.035 500 V CB -0.558 31.302 31.823 0.062 0.000 0.658 500 V HN 0.446 nan 8.190 nan 0.000 0.452 501 A N 0.126 122.973 122.820 0.045 0.000 1.933 501 A HA -0.011 4.297 4.320 -0.020 0.000 0.218 501 A C 2.341 179.970 177.584 0.075 0.000 1.175 501 A CA 1.905 53.973 52.037 0.052 0.000 0.628 501 A CB -1.408 17.615 19.000 0.038 0.000 0.814 501 A HN 0.682 nan 8.150 nan 0.000 0.444 502 G N -0.110 108.745 108.800 0.092 0.000 2.414 502 G HA2 -0.150 3.798 3.960 -0.020 0.000 0.215 502 G HA3 -0.150 3.798 3.960 -0.020 0.000 0.215 502 G C 1.556 176.522 174.900 0.110 0.000 1.188 502 G CA 0.993 46.171 45.100 0.130 0.000 0.783 502 G HN 0.420 nan 8.290 nan 0.000 0.537 503 L N 0.331 121.617 121.223 0.106 0.000 2.017 503 L HA -0.093 4.235 4.340 -0.020 0.000 0.208 503 L C 2.788 179.713 176.870 0.091 0.000 1.073 503 L CA 1.696 56.598 54.840 0.104 0.000 0.745 503 L CB -0.488 41.639 42.059 0.113 0.000 0.894 503 L HN 0.333 nan 8.230 nan 0.000 0.432 504 E N 0.420 120.670 120.200 0.083 0.000 2.070 504 E HA -0.307 4.031 4.350 -0.020 0.000 0.197 504 E C 2.199 178.835 176.600 0.061 0.000 1.004 504 E CA 1.812 58.253 56.400 0.070 0.000 0.805 504 E CB -0.225 29.512 29.700 0.061 0.000 0.744 504 E HN 0.268 nan 8.360 nan 0.000 0.451 505 M N -0.010 119.629 119.600 0.065 0.000 2.200 505 M HA -0.040 4.428 4.480 -0.020 0.000 0.265 505 M C 1.727 178.061 176.300 0.058 0.000 1.066 505 M CA 1.401 56.736 55.300 0.058 0.000 1.127 505 M CB -0.220 32.418 32.600 0.064 0.000 1.379 505 M HN 0.287 nan 8.290 nan 0.000 0.420 506 L N 0.604 121.868 121.223 0.068 0.000 2.554 506 L HA -0.099 4.229 4.340 -0.020 0.000 0.226 506 L C 2.224 179.133 176.870 0.064 0.000 1.137 506 L CA 0.304 55.183 54.840 0.066 0.000 0.863 506 L CB -0.544 41.561 42.059 0.077 0.000 0.985 506 L HN 0.336 nan 8.230 nan 0.000 0.451 507 K N 0.175 120.614 120.400 0.065 0.000 2.113 507 K HA -0.166 4.142 4.320 -0.020 0.000 0.208 507 K C 1.375 178.006 176.600 0.051 0.000 1.047 507 K CA 1.903 58.228 56.287 0.064 0.000 0.928 507 K CB -0.807 31.731 32.500 0.063 0.000 0.716 507 K HN 0.298 nan 8.250 nan 0.000 0.446 508 T N -0.757 113.823 114.554 0.043 0.000 3.244 508 T HA 0.132 4.470 4.350 -0.020 0.000 0.254 508 T C 0.236 174.956 174.700 0.033 0.000 1.024 508 T CA -0.651 61.470 62.100 0.035 0.000 0.920 508 T CB 0.062 68.947 68.868 0.028 0.000 1.042 508 T HN 0.199 nan 8.240 nan 0.000 0.572 509 K N 1.684 122.107 120.400 0.039 0.000 2.451 509 K HA 0.216 4.524 4.320 -0.020 0.000 0.280 509 K C -0.564 176.054 176.600 0.031 0.000 1.020 509 K CA -0.173 56.136 56.287 0.037 0.000 1.008 509 K CB 0.369 32.895 32.500 0.044 0.000 0.917 509 K HN 0.061 nan 8.250 nan 0.000 0.478 510 R N 2.578 123.095 120.500 0.028 0.000 2.574 510 R HA 0.300 4.628 4.340 -0.020 0.000 0.288 510 R C -1.482 174.837 176.300 0.031 0.000 1.004 510 R CA -0.550 55.565 56.100 0.025 0.000 0.895 510 R CB 1.780 32.093 30.300 0.023 0.000 1.191 510 R HN 0.771 nan 8.270 nan 0.000 0.444 511 E N 1.543 121.761 120.200 0.030 0.000 2.393 511 E HA 0.249 4.587 4.350 -0.020 0.000 0.273 511 E C -1.425 175.207 176.600 0.055 0.000 0.918 511 E CA -0.918 55.510 56.400 0.047 0.000 0.773 511 E CB 1.804 31.526 29.700 0.037 0.000 1.275 511 E HN 0.487 nan 8.360 nan 0.000 0.451 512 Y N 2.236 122.506 120.300 -0.051 0.000 2.307 512 Y HA 0.438 4.971 4.550 -0.029 0.000 0.324 512 Y C -0.559 175.287 175.900 -0.090 0.000 1.238 512 Y CA 0.035 58.080 58.100 -0.092 0.000 1.280 512 Y CB 0.765 39.139 38.460 -0.144 0.000 1.248 512 Y HN 0.387 nan 8.280 nan 0.000 0.508 513 R N 3.977 123.758 120.500 -1.199 0.000 2.668 513 R HA 0.230 4.558 4.340 -0.020 0.000 0.272 513 R C -1.862 173.720 176.300 -1.197 0.000 1.019 513 R CA -1.112 54.498 56.100 -0.818 0.000 0.894 513 R CB 1.509 31.604 30.300 -0.342 0.000 1.228 513 R HN 0.611 nan 8.270 nan 0.000 0.460 514 Y N 2.062 122.034 120.300 -0.546 0.000 2.346 514 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 514 Y C -1.331 174.468 175.900 -0.167 0.000 1.178 514 Y CA -1.605 56.345 58.100 -0.251 0.000 1.331 514 Y CB 0.066 38.505 38.460 -0.036 0.000 1.253 514 Y HN 0.299 nan 8.280 nan 0.000 0.529 515 P HA 0.139 nan 4.420 nan 0.000 0.268 515 P C -1.038 176.280 177.300 0.030 0.000 1.204 515 P CA -0.249 62.865 63.100 0.024 0.000 0.768 515 P CB 0.834 32.561 31.700 0.044 0.000 0.842 516 K N 1.194 121.591 120.400 -0.006 0.000 2.610 516 K HA 0.229 4.537 4.320 -0.020 0.000 0.278 516 K C 0.082 176.644 176.600 -0.063 0.000 0.964 516 K CA -0.960 55.304 56.287 -0.039 0.000 0.859 516 K CB 1.129 33.608 32.500 -0.034 0.000 1.434 516 K HN 0.029 nan 8.250 nan 0.000 0.410 517 K N 0.627 120.943 120.400 -0.140 0.000 2.097 517 K HA -0.111 4.197 4.320 -0.020 0.000 0.206 517 K C 0.520 177.098 176.600 -0.038 0.000 1.049 517 K CA 1.952 58.166 56.287 -0.122 0.000 0.933 517 K CB -0.306 32.051 32.500 -0.237 0.000 0.717 517 K HN 0.829 nan 8.250 nan 0.000 0.442 518 H N -3.832 115.247 119.070 0.015 0.000 2.864 518 H HA 0.229 4.773 4.556 -0.020 0.000 0.265 518 H C -0.525 174.832 175.328 0.048 0.000 1.452 518 H CA -0.708 55.355 56.048 0.025 0.000 1.153 518 H CB 0.192 29.961 29.762 0.012 0.000 1.792 518 H HN 0.077 nan 8.280 nan 0.000 0.472 519 G N -0.717 108.258 108.800 0.293 0.000 2.568 519 G HA2 0.281 4.229 3.960 -0.020 0.000 0.293 519 G HA3 0.281 4.229 3.960 -0.020 0.000 0.293 519 G C -0.375 174.690 174.900 0.274 0.000 1.347 519 G CA -0.449 44.815 45.100 0.273 0.000 1.039 519 G HN 0.576 nan 8.290 nan 0.000 0.523 520 N N -0.586 118.234 118.700 0.200 0.000 2.644 520 N HA 0.140 4.868 4.740 -0.020 0.000 0.313 520 N C -0.050 175.425 175.510 -0.057 0.000 1.863 520 N CA -0.608 52.489 53.050 0.079 0.000 0.918 520 N CB -0.171 38.363 38.487 0.079 0.000 1.320 520 N HN 0.463 nan 8.380 nan 0.000 0.490 521 I N 0.860 121.210 120.570 -0.367 0.000 2.880 521 I HA 0.058 4.216 4.170 -0.020 0.000 0.296 521 I C -1.759 174.170 176.117 -0.313 0.000 1.220 521 I CA -0.874 59.984 61.300 -0.736 0.000 1.435 521 I CB 0.723 38.038 38.000 -1.142 0.000 1.339 521 I HN 0.251 nan 8.210 nan 0.000 0.583 522 P HA 0.194 nan 4.420 nan 0.000 0.269 522 P C -0.863 176.327 177.300 -0.183 0.000 1.209 522 P CA 0.163 63.178 63.100 -0.142 0.000 0.776 522 P CB 0.606 32.251 31.700 -0.093 0.000 0.876 523 L N 0.000 121.119 121.223 -0.173 0.000 2.949 523 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 523 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 523 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502