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 3g4d_1_B DATA FIRST_RESID 28 DATA SEQUENCE QPSIWGDLFL NCPDKNIXAE TEKRHQQLKE EVRKMIVAPM ANSTQKLAFI DATA SEQUENCE DSVQRLGVSY HFTKEIEDEL ENIYHNXXXX XNDLYTTSIR FRLLREHGYN DATA SEQUENCE VSCDVFNKFK DEQGNFKSSV TSDVRGLLEL YQASYLRVHG EDILDEAISF DATA SEQUENCE TTHHLSLAVA SLDHPLSEEV SHALKQSIRR GLPRVEARHY LSVYQDIESH DATA SEQUENCE NKALLEFAKI DFNMLQFLHR KELSEICRWW KDLDFQRKLP YARDRVVEGY DATA SEQUENCE FWISGVYFEP QYSLGRKMLT KVIAMASIVD DTYDSYATYE ELIPYTNAIE DATA SEQUENCE RWDIKCIDEI PEYMKPSYKA LLDVYEEMVQ LVAEHGRQYR VEYAKNAMIR DATA SEQUENCE LAQSYLVEAK WTLQNYKPSF EEFKANALPT cGYAMLAITS FVGMGDIVTP DATA SEQUENCE ETFKWAASDP KIIQASTIIc RFMDDVAEHK FKXXXXXDCS AIECYMEEYG DATA SEQUENCE VTAQEAYDVF NKHVESAWKD LNQEFLKPTE MPTEVLNRSL NLARVMDVLY DATA SEQUENCE REGDGXXXXG KAAKGGITSL LIEPIAL 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.044 176.000 0.073 0.000 1.003 28 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 28 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 29 P HA 0.117 nan 4.420 nan 0.000 0.272 29 P C -0.581 176.762 177.300 0.071 0.000 1.254 29 P CA -0.004 63.147 63.100 0.085 0.000 0.795 29 P CB 0.744 32.485 31.700 0.068 0.000 1.022 30 S N -0.348 115.411 115.700 0.097 0.000 2.614 30 S HA 0.181 4.653 4.470 0.003 0.000 0.265 30 S C 1.158 175.753 174.600 -0.009 0.000 1.303 30 S CA -0.617 57.634 58.200 0.085 0.000 1.000 30 S CB -0.162 63.151 63.200 0.190 0.000 0.935 30 S HN 0.460 nan 8.310 nan 0.000 0.551 31 I N -0.736 119.730 120.570 -0.172 0.000 3.875 31 I HA 0.354 4.526 4.170 0.003 0.000 0.329 31 I C 0.196 176.015 176.117 -0.497 0.000 1.295 31 I CA -0.090 60.977 61.300 -0.389 0.000 1.129 31 I CB -0.156 37.494 38.000 -0.584 0.000 1.008 31 I HN 0.574 nan 8.210 nan 0.000 0.413 32 W N 1.758 123.090 121.300 0.053 0.000 2.998 32 W HA 0.548 5.210 4.660 0.003 0.000 0.336 32 W C 1.858 178.385 176.519 0.014 0.000 1.112 32 W CA 0.478 57.860 57.345 0.061 0.000 1.682 32 W CB 0.161 29.765 29.460 0.241 0.000 1.065 32 W HN 0.322 nan 8.180 nan 0.000 0.570 33 G N 2.126 111.037 108.800 0.184 0.000 2.665 33 G HA2 -0.392 3.570 3.960 0.003 0.000 0.326 33 G HA3 -0.392 3.570 3.960 0.003 0.000 0.326 33 G C 0.213 175.201 174.900 0.146 0.000 1.231 33 G CA 1.400 46.574 45.100 0.123 0.000 0.992 33 G HN 0.195 nan 8.290 nan 0.000 0.549 34 D N 0.511 120.963 120.400 0.087 0.000 2.804 34 D HA 0.396 5.037 4.640 0.003 0.000 0.308 34 D C 1.779 178.081 176.300 0.003 0.000 1.371 34 D CA -0.214 53.834 54.000 0.080 0.000 0.823 34 D CB 0.441 41.281 40.800 0.067 0.000 1.126 34 D HN 0.320 nan 8.370 nan 0.000 0.467 35 L N -0.460 120.696 121.223 -0.111 0.000 1.994 35 L HA -0.123 4.219 4.340 0.003 0.000 0.208 35 L C 1.066 177.707 176.870 -0.381 0.000 1.071 35 L CA 1.611 56.229 54.840 -0.370 0.000 0.745 35 L CB -0.009 41.605 42.059 -0.741 0.000 0.892 35 L HN 0.050 nan 8.230 nan 0.000 0.431 36 F N -1.646 118.323 119.950 0.031 0.000 2.660 36 F HA 0.091 4.620 4.527 0.003 0.000 0.302 36 F C 1.756 177.557 175.800 0.002 0.000 1.103 36 F CA -0.199 57.796 58.000 -0.008 0.000 1.340 36 F CB -0.377 38.576 39.000 -0.078 0.000 1.048 36 F HN -0.013 nan 8.300 nan 0.000 0.551 37 L N 0.077 121.397 121.223 0.161 0.000 2.362 37 L HA -0.057 4.285 4.340 0.003 0.000 0.219 37 L C 0.364 177.293 176.870 0.098 0.000 1.134 37 L CA 0.900 55.819 54.840 0.133 0.000 0.807 37 L CB -0.246 41.881 42.059 0.113 0.000 0.927 37 L HN 0.186 nan 8.230 nan 0.000 0.447 38 N N -2.009 116.742 118.700 0.085 0.000 2.432 38 N HA 0.194 4.936 4.740 0.003 0.000 0.292 38 N C -0.518 175.040 175.510 0.081 0.000 1.193 38 N CA -0.574 52.519 53.050 0.071 0.000 0.878 38 N CB 1.175 39.695 38.487 0.056 0.000 1.252 38 N HN -0.072 nan 8.380 nan 0.000 0.520 39 C N 1.187 120.534 119.300 0.078 0.000 2.758 39 C HA 0.312 4.773 4.460 0.003 0.000 0.371 39 C C -1.694 173.381 174.990 0.140 0.000 1.342 39 C CA -0.035 59.043 59.018 0.099 0.000 2.257 39 C CB -0.242 27.560 27.740 0.102 0.000 2.621 39 C HN 0.630 nan 8.230 nan 0.000 0.730 40 P HA 0.538 nan 4.420 nan 0.000 0.290 40 P C -1.307 176.140 177.300 0.244 0.000 1.307 40 P CA -0.428 62.836 63.100 0.272 0.000 0.948 40 P CB 0.986 32.938 31.700 0.419 0.000 1.312 41 D N -0.367 120.071 120.400 0.063 0.000 2.560 41 D HA 0.674 5.316 4.640 0.003 0.000 0.277 41 D C -0.512 175.564 176.300 -0.374 0.000 1.194 41 D CA 0.154 54.085 54.000 -0.116 0.000 1.092 41 D CB 0.392 41.154 40.800 -0.064 0.000 1.169 41 D HN 0.408 nan 8.370 nan 0.000 0.607 42 K N -1.074 119.113 120.400 -0.355 0.000 2.669 42 K HA 0.311 4.632 4.320 0.003 0.000 0.274 42 K C -1.502 174.964 176.600 -0.223 0.000 1.057 42 K CA -0.584 55.480 56.287 -0.370 0.000 1.001 42 K CB -0.422 31.618 32.500 -0.765 0.000 1.384 42 K HN -0.081 nan 8.250 nan 0.000 0.418 43 N N 2.314 120.939 118.700 -0.125 0.000 2.416 43 N HA 0.265 5.007 4.740 0.003 0.000 0.215 43 N C -0.406 175.067 175.510 -0.062 0.000 1.208 43 N CA 0.164 53.170 53.050 -0.073 0.000 0.834 43 N CB -0.461 38.005 38.487 -0.035 0.000 1.072 43 N HN 0.595 nan 8.380 nan 0.000 0.472 47 E N 0.820 121.035 120.200 0.024 0.000 2.204 47 E HA -0.100 4.252 4.350 0.003 0.000 0.194 47 E C 1.721 178.347 176.600 0.044 0.000 0.989 47 E CA 2.197 58.614 56.400 0.030 0.000 0.824 47 E CB -0.190 29.524 29.700 0.023 0.000 0.756 47 E HN 0.538 nan 8.360 nan 0.000 0.477 48 T N -1.390 113.192 114.554 0.046 0.000 3.043 48 T HA 0.020 4.372 4.350 0.003 0.000 0.263 48 T C 1.404 176.164 174.700 0.099 0.000 1.094 48 T CA 0.823 62.964 62.100 0.068 0.000 1.127 48 T CB -0.162 68.739 68.868 0.055 0.000 0.905 48 T HN 0.190 nan 8.240 nan 0.000 0.490 49 E N 0.721 120.970 120.200 0.081 0.000 2.152 49 E HA -0.046 4.306 4.350 0.003 0.000 0.192 49 E C 2.219 178.897 176.600 0.129 0.000 0.983 49 E CA 0.799 57.264 56.400 0.108 0.000 0.818 49 E CB 0.057 29.800 29.700 0.070 0.000 0.758 49 E HN 0.576 nan 8.360 nan 0.000 0.467 50 K N 0.626 121.079 120.400 0.088 0.000 2.211 50 K HA -0.137 4.185 4.320 0.003 0.000 0.203 50 K C 2.169 178.816 176.600 0.078 0.000 1.050 50 K CA 0.785 57.114 56.287 0.071 0.000 0.945 50 K CB -0.035 32.493 32.500 0.047 0.000 0.732 50 K HN -0.123 nan 8.250 nan 0.000 0.451 51 R N 0.908 121.469 120.500 0.102 0.000 2.062 51 R HA -0.124 4.218 4.340 0.003 0.000 0.229 51 R C 2.306 178.699 176.300 0.154 0.000 1.128 51 R CA 1.564 57.730 56.100 0.109 0.000 0.960 51 R CB -0.555 29.815 30.300 0.116 0.000 0.855 51 R HN 0.337 nan 8.270 nan 0.000 0.432 52 H N 0.035 119.183 119.070 0.129 0.000 2.389 52 H HA -0.103 4.454 4.556 0.003 0.000 0.299 52 H C 1.715 177.137 175.328 0.158 0.000 1.081 52 H CA 1.934 58.116 56.048 0.223 0.000 1.345 52 H CB 0.176 30.059 29.762 0.203 0.000 1.393 52 H HN 0.435 nan 8.280 nan 0.000 0.520 53 Q N 0.325 120.177 119.800 0.086 0.000 2.079 53 Q HA -0.179 4.162 4.340 0.003 0.000 0.200 53 Q C 2.499 178.440 176.000 -0.099 0.000 0.974 53 Q CA 1.572 57.361 55.803 -0.022 0.000 0.840 53 Q CB 0.081 28.849 28.738 0.050 0.000 0.898 53 Q HN 0.568 nan 8.270 nan 0.000 0.430 54 Q N 0.048 119.817 119.800 -0.052 0.000 2.016 54 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 54 Q C 2.198 178.118 176.000 -0.133 0.000 0.978 54 Q CA 1.277 57.041 55.803 -0.066 0.000 0.833 54 Q CB -0.061 28.664 28.738 -0.021 0.000 0.895 54 Q HN 0.445 nan 8.270 nan 0.000 0.427 55 L N 0.772 121.906 121.223 -0.149 0.000 2.079 55 L HA -0.230 4.111 4.340 0.003 0.000 0.210 55 L C 2.640 179.156 176.870 -0.590 0.000 1.081 55 L CA 1.440 56.130 54.840 -0.250 0.000 0.752 55 L CB -0.467 41.534 42.059 -0.097 0.000 0.896 55 L HN 0.239 nan 8.230 nan 0.000 0.433 56 K N 0.145 120.057 120.400 -0.813 0.000 2.113 56 K HA -0.280 4.042 4.320 0.003 0.000 0.208 56 K C 2.013 178.400 176.600 -0.355 0.000 1.047 56 K CA 1.869 57.563 56.287 -0.989 0.000 0.928 56 K CB 0.051 32.132 32.500 -0.698 0.000 0.716 56 K HN 0.098 nan 8.250 nan 0.000 0.446 57 E N 0.514 120.576 120.200 -0.230 0.000 2.285 57 E HA -0.085 4.267 4.350 0.003 0.000 0.194 57 E C 1.333 177.887 176.600 -0.077 0.000 0.997 57 E CA 0.911 57.259 56.400 -0.086 0.000 0.845 57 E CB 0.257 29.915 29.700 -0.071 0.000 0.782 57 E HN 0.341 nan 8.360 nan 0.000 0.491 58 E N -0.614 119.504 120.200 -0.138 0.000 2.016 58 E HA -0.127 4.225 4.350 0.003 0.000 0.190 58 E C 2.073 178.611 176.600 -0.104 0.000 0.985 58 E CA 1.329 57.665 56.400 -0.107 0.000 0.802 58 E CB -0.034 29.602 29.700 -0.106 0.000 0.762 58 E HN 0.087 nan 8.360 nan 0.000 0.448 59 V N 1.657 121.469 119.914 -0.170 0.000 2.324 59 V HA -0.330 3.792 4.120 0.003 0.000 0.250 59 V C 2.476 178.401 176.094 -0.282 0.000 1.060 59 V CA 2.158 64.347 62.300 -0.184 0.000 1.042 59 V CB -0.625 30.971 31.823 -0.378 0.000 0.650 59 V HN 0.252 nan 8.190 nan 0.000 0.450 60 R N 0.129 120.495 120.500 -0.224 0.000 2.119 60 R HA -0.252 4.089 4.340 0.003 0.000 0.246 60 R C 2.387 178.685 176.300 -0.003 0.000 1.146 60 R CA 2.138 58.227 56.100 -0.018 0.000 0.962 60 R CB -0.193 30.253 30.300 0.243 0.000 0.863 60 R HN 0.504 nan 8.270 nan 0.000 0.442 61 K N -0.381 120.011 120.400 -0.014 0.000 2.103 61 K HA -0.064 4.258 4.320 0.003 0.000 0.204 61 K C 2.194 178.782 176.600 -0.020 0.000 1.052 61 K CA 1.484 57.765 56.287 -0.010 0.000 0.945 61 K CB -0.062 32.424 32.500 -0.024 0.000 0.722 61 K HN 0.216 nan 8.250 nan 0.000 0.443 62 M N 0.608 120.184 119.600 -0.040 0.000 2.159 62 M HA -0.159 4.322 4.480 0.003 0.000 0.263 62 M C 2.012 178.326 176.300 0.024 0.000 1.063 62 M CA 1.563 56.795 55.300 -0.113 0.000 1.110 62 M CB -0.230 32.165 32.600 -0.341 0.000 1.374 62 M HN 0.144 nan 8.290 nan 0.000 0.411 63 I N -0.765 119.928 120.570 0.205 0.000 2.286 63 I HA -0.242 3.929 4.170 0.003 0.000 0.248 63 I C 2.029 178.213 176.117 0.111 0.000 1.115 63 I CA 0.985 62.424 61.300 0.231 0.000 1.392 63 I CB -0.389 37.655 38.000 0.073 0.000 1.065 63 I HN 0.107 nan 8.210 nan 0.000 0.418 64 V N 0.736 120.689 119.914 0.065 0.000 2.649 64 V HA 0.109 4.230 4.120 0.003 0.000 0.248 64 V C 1.312 177.423 176.094 0.028 0.000 1.054 64 V CA 0.636 62.965 62.300 0.048 0.000 1.073 64 V CB -0.837 31.012 31.823 0.043 0.000 0.699 64 V HN 0.352 nan 8.190 nan 0.000 0.463 65 A N 1.784 124.609 122.820 0.009 0.000 2.404 65 A HA 0.518 4.840 4.320 0.003 0.000 0.273 65 A C -2.275 175.301 177.584 -0.013 0.000 1.144 65 A CA -1.159 50.872 52.037 -0.011 0.000 0.806 65 A CB -0.360 18.619 19.000 -0.035 0.000 1.080 65 A HN 0.247 nan 8.150 nan 0.000 0.509 66 P HA 0.113 nan 4.420 nan 0.000 0.267 66 P C 0.134 177.425 177.300 -0.015 0.000 1.201 66 P CA 0.553 63.653 63.100 0.001 0.000 0.775 66 P CB 0.405 32.107 31.700 0.003 0.000 0.854 67 M N 1.246 120.842 119.600 -0.005 0.000 2.424 67 M HA 0.454 4.936 4.480 0.003 0.000 0.243 67 M C 1.818 178.120 176.300 0.003 0.000 0.874 67 M CA -0.681 54.611 55.300 -0.014 0.000 1.442 67 M CB -0.238 32.355 32.600 -0.013 0.000 1.345 67 M HN 0.233 nan 8.290 nan 0.000 0.767 68 A N 0.715 123.542 122.820 0.011 0.000 1.881 68 A HA -0.186 4.136 4.320 0.003 0.000 0.219 68 A C 0.588 178.183 177.584 0.019 0.000 1.215 68 A CA 2.706 54.753 52.037 0.016 0.000 0.648 68 A CB -1.118 17.896 19.000 0.023 0.000 0.832 68 A HN 0.947 nan 8.150 nan 0.000 0.455 69 N N -5.718 113.001 118.700 0.030 0.000 3.373 69 N HA 0.246 4.988 4.740 0.003 0.000 0.275 69 N C 0.425 175.963 175.510 0.046 0.000 1.489 69 N CA 0.011 53.081 53.050 0.033 0.000 0.872 69 N CB 0.326 38.831 38.487 0.030 0.000 1.555 69 N HN -0.142 nan 8.380 nan 0.000 0.500 70 S N -0.541 115.185 115.700 0.044 0.000 2.393 70 S HA -0.296 4.176 4.470 0.003 0.000 0.234 70 S C 1.648 176.293 174.600 0.075 0.000 1.064 70 S CA 2.387 60.617 58.200 0.050 0.000 1.088 70 S CB -0.817 62.406 63.200 0.038 0.000 0.939 70 S HN 0.709 nan 8.310 nan 0.000 0.448 71 T N 0.553 115.162 114.554 0.091 0.000 2.821 71 T HA -0.123 4.229 4.350 0.003 0.000 0.267 71 T C 1.860 176.652 174.700 0.153 0.000 1.046 71 T CA 1.682 63.868 62.100 0.143 0.000 1.139 71 T CB -0.248 68.716 68.868 0.161 0.000 0.871 71 T HN 0.514 nan 8.240 nan 0.000 0.454 72 Q N -0.514 119.350 119.800 0.106 0.000 2.378 72 Q HA -0.001 4.341 4.340 0.003 0.000 0.205 72 Q C 2.078 178.156 176.000 0.129 0.000 0.954 72 Q CA 0.966 56.829 55.803 0.100 0.000 0.901 72 Q CB 0.003 28.779 28.738 0.064 0.000 0.981 72 Q HN 0.302 nan 8.270 nan 0.000 0.483 73 K N 0.514 120.988 120.400 0.123 0.000 1.991 73 K HA -0.075 4.247 4.320 0.003 0.000 0.207 73 K C 1.753 178.452 176.600 0.166 0.000 1.045 73 K CA 1.317 57.697 56.287 0.155 0.000 0.937 73 K CB -0.512 32.050 32.500 0.104 0.000 0.720 73 K HN 0.257 nan 8.250 nan 0.000 0.438 74 L N 0.592 121.884 121.223 0.115 0.000 2.034 74 L HA -0.287 4.054 4.340 0.003 0.000 0.217 74 L C 2.545 179.474 176.870 0.099 0.000 1.077 74 L CA 1.738 56.629 54.840 0.084 0.000 0.769 74 L CB -0.890 41.216 42.059 0.078 0.000 0.890 74 L HN 0.361 nan 8.230 nan 0.000 0.435 75 A N -0.514 122.402 122.820 0.160 0.000 1.902 75 A HA -0.257 4.065 4.320 0.003 0.000 0.217 75 A C 2.154 179.830 177.584 0.152 0.000 1.181 75 A CA 1.682 53.824 52.037 0.175 0.000 0.623 75 A CB -0.769 18.362 19.000 0.219 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 F N 0.678 120.643 119.950 0.025 0.000 2.113 76 F HA -0.103 4.425 4.527 0.003 0.000 0.297 76 F C 1.971 177.774 175.800 0.005 0.000 1.103 76 F CA 1.352 59.367 58.000 0.025 0.000 1.248 76 F CB -0.379 38.653 39.000 0.053 0.000 0.999 76 F HN 0.173 nan 8.300 nan 0.000 0.475 77 I N 0.335 120.832 120.570 -0.122 0.000 2.194 77 I HA -0.338 3.834 4.170 0.003 0.000 0.246 77 I C 2.166 178.173 176.117 -0.183 0.000 1.093 77 I CA 2.028 63.205 61.300 -0.205 0.000 1.355 77 I CB -0.608 37.356 38.000 -0.061 0.000 1.046 77 I HN 0.174 nan 8.210 nan 0.000 0.413 78 D N 0.432 120.765 120.400 -0.111 0.000 2.144 78 D HA -0.135 4.507 4.640 0.003 0.000 0.199 78 D C 2.234 178.404 176.300 -0.218 0.000 0.984 78 D CA 1.273 55.199 54.000 -0.124 0.000 0.834 78 D CB 0.126 40.881 40.800 -0.076 0.000 0.955 78 D HN 0.156 nan 8.370 nan 0.000 0.465 79 S N -0.852 114.719 115.700 -0.215 0.000 2.368 79 S HA -0.118 4.354 4.470 0.003 0.000 0.225 79 S C 2.223 176.665 174.600 -0.264 0.000 1.030 79 S CA 0.825 58.858 58.200 -0.279 0.000 0.999 79 S CB -0.267 62.661 63.200 -0.453 0.000 0.844 79 S HN 0.150 nan 8.310 nan 0.000 0.459 80 V N 2.176 121.898 119.914 -0.320 0.000 2.261 80 V HA -0.233 3.889 4.120 0.003 0.000 0.246 80 V C 2.587 178.669 176.094 -0.020 0.000 1.047 80 V CA 1.722 63.909 62.300 -0.188 0.000 1.015 80 V CB -0.816 30.825 31.823 -0.304 0.000 0.642 80 V HN 0.493 nan 8.190 nan 0.000 0.446 81 Q N -0.408 119.367 119.800 -0.042 0.000 2.077 81 Q HA -0.231 4.111 4.340 0.003 0.000 0.206 81 Q C 2.462 178.445 176.000 -0.028 0.000 0.989 81 Q CA 1.623 57.436 55.803 0.018 0.000 0.853 81 Q CB -0.267 28.474 28.738 0.006 0.000 0.907 81 Q HN 0.542 nan 8.270 nan 0.000 0.418 82 R N 0.189 120.585 120.500 -0.173 0.000 2.189 82 R HA 0.019 4.360 4.340 0.003 0.000 0.218 82 R C 1.982 178.273 176.300 -0.016 0.000 1.074 82 R CA 0.493 56.424 56.100 -0.281 0.000 0.991 82 R CB 0.024 29.755 30.300 -0.948 0.000 0.883 82 R HN 0.272 nan 8.270 nan 0.000 0.457 83 L N -0.334 120.945 121.223 0.094 0.000 2.554 83 L HA 0.114 4.455 4.340 0.003 0.000 0.226 83 L C 0.872 177.850 176.870 0.179 0.000 1.137 83 L CA 0.397 55.357 54.840 0.200 0.000 0.863 83 L CB 0.123 42.284 42.059 0.171 0.000 0.985 83 L HN 0.373 nan 8.230 nan 0.000 0.451 84 G N 0.756 109.648 108.800 0.154 0.000 2.212 84 G HA2 -0.234 3.728 3.960 0.003 0.000 0.255 84 G HA3 -0.234 3.728 3.960 0.003 0.000 0.255 84 G C 0.425 175.547 174.900 0.371 0.000 1.062 84 G CA 0.296 45.493 45.100 0.161 0.000 0.815 84 G HN 0.383 nan 8.290 nan 0.000 0.497 85 V N -2.848 117.310 119.914 0.407 0.000 3.261 85 V HA 0.514 4.636 4.120 0.003 0.000 0.330 85 V C 1.722 178.056 176.094 0.400 0.000 1.461 85 V CA 1.220 63.793 62.300 0.455 0.000 1.127 85 V CB 0.025 32.098 31.823 0.416 0.000 1.044 85 V HN 0.987 nan 8.190 nan 0.000 0.499 86 S N 0.625 116.581 115.700 0.426 0.000 2.507 86 S HA -0.178 4.294 4.470 0.003 0.000 0.235 86 S C 1.709 176.474 174.600 0.275 0.000 0.988 86 S CA 1.372 59.800 58.200 0.381 0.000 0.944 86 S CB -0.984 62.386 63.200 0.283 0.000 0.762 86 S HN 1.024 nan 8.310 nan 0.000 0.526 87 Y N 0.583 120.910 120.300 0.046 0.000 2.439 87 Y HA 0.192 4.744 4.550 0.003 0.000 0.292 87 Y C 2.093 177.844 175.900 -0.248 0.000 1.130 87 Y CA 0.556 58.589 58.100 -0.112 0.000 1.254 87 Y CB -1.184 37.156 38.460 -0.200 0.000 1.000 87 Y HN 0.291 nan 8.280 nan 0.000 0.554 88 H N -0.376 118.198 119.070 -0.826 0.000 2.524 88 H HA 0.055 4.612 4.556 0.003 0.000 0.282 88 H C -0.015 174.715 175.328 -0.997 0.000 1.016 88 H CA 0.962 56.367 56.048 -1.072 0.000 1.270 88 H CB -0.067 28.766 29.762 -1.549 0.000 1.394 88 H HN 0.530 nan 8.280 nan 0.000 0.568 89 F N -1.130 118.866 119.950 0.078 0.000 2.815 89 F HA 0.218 4.747 4.527 0.003 0.000 0.335 89 F C 1.688 177.533 175.800 0.075 0.000 1.179 89 F CA -0.331 57.713 58.000 0.073 0.000 1.204 89 F CB -0.020 39.023 39.000 0.072 0.000 1.050 89 F HN -0.204 nan 8.300 nan 0.000 0.510 90 T N 0.289 114.940 114.554 0.161 0.000 2.624 90 T HA -0.299 4.053 4.350 0.003 0.000 0.268 90 T C 2.176 176.965 174.700 0.148 0.000 1.041 90 T CA 2.058 64.251 62.100 0.156 0.000 1.159 90 T CB -0.059 68.872 68.868 0.105 0.000 0.863 90 T HN 0.307 nan 8.240 nan 0.000 0.434 91 K N 0.525 120.996 120.400 0.118 0.000 2.097 91 K HA -0.119 4.203 4.320 0.003 0.000 0.205 91 K C 2.174 178.843 176.600 0.114 0.000 1.050 91 K CA 1.307 57.656 56.287 0.102 0.000 0.938 91 K CB -0.042 32.503 32.500 0.075 0.000 0.718 91 K HN 0.229 nan 8.250 nan 0.000 0.442 92 E N 0.724 121.010 120.200 0.143 0.000 2.153 92 E HA -0.123 4.229 4.350 0.003 0.000 0.194 92 E C 1.771 178.440 176.600 0.114 0.000 0.988 92 E CA 1.142 57.625 56.400 0.138 0.000 0.811 92 E CB 0.014 29.829 29.700 0.192 0.000 0.746 92 E HN 0.373 nan 8.360 nan 0.000 0.466 93 I N -0.160 120.486 120.570 0.127 0.000 2.400 93 I HA -0.141 4.030 4.170 0.003 0.000 0.248 93 I C 2.240 178.380 176.117 0.037 0.000 1.109 93 I CA 0.648 61.993 61.300 0.075 0.000 1.425 93 I CB -0.008 38.052 38.000 0.099 0.000 1.094 93 I HN 0.027 nan 8.210 nan 0.000 0.425 94 E N 1.792 122.046 120.200 0.091 0.000 2.038 94 E HA -0.275 4.077 4.350 0.003 0.000 0.195 94 E C 1.598 178.267 176.600 0.115 0.000 1.000 94 E CA 2.124 58.595 56.400 0.118 0.000 0.803 94 E CB -0.154 29.644 29.700 0.163 0.000 0.750 94 E HN 0.592 nan 8.360 nan 0.000 0.448 95 D N -0.362 120.097 120.400 0.098 0.000 2.183 95 D HA -0.153 4.489 4.640 0.003 0.000 0.203 95 D C 1.766 178.101 176.300 0.058 0.000 0.969 95 D CA 0.997 55.051 54.000 0.090 0.000 0.842 95 D CB -0.577 40.270 40.800 0.078 0.000 0.957 95 D HN 0.207 nan 8.370 nan 0.000 0.484 96 E N 0.500 120.725 120.200 0.042 0.000 2.051 96 E HA -0.084 4.268 4.350 0.003 0.000 0.192 96 E C 2.129 178.719 176.600 -0.016 0.000 0.991 96 E CA 0.891 57.305 56.400 0.024 0.000 0.799 96 E CB -0.338 29.381 29.700 0.031 0.000 0.748 96 E HN 0.343 nan 8.360 nan 0.000 0.449 97 L N 0.318 121.504 121.223 -0.062 0.000 2.141 97 L HA -0.101 4.241 4.340 0.003 0.000 0.209 97 L C 2.582 179.292 176.870 -0.266 0.000 1.094 97 L CA 1.347 56.090 54.840 -0.162 0.000 0.763 97 L CB -0.444 41.477 42.059 -0.231 0.000 0.908 97 L HN 0.270 nan 8.230 nan 0.000 0.437 98 E N 0.554 120.660 120.200 -0.157 0.000 2.204 98 E HA -0.262 4.090 4.350 0.003 0.000 0.195 98 E C 1.856 178.512 176.600 0.093 0.000 0.990 98 E CA 1.158 57.492 56.400 -0.110 0.000 0.821 98 E CB 0.108 29.905 29.700 0.161 0.000 0.750 98 E HN 0.387 nan 8.360 nan 0.000 0.477 99 N N 0.914 119.651 118.700 0.063 0.000 2.109 99 N HA -0.105 4.637 4.740 0.003 0.000 0.188 99 N C 1.719 177.260 175.510 0.052 0.000 1.034 99 N CA 1.301 54.406 53.050 0.092 0.000 0.846 99 N CB -0.235 38.281 38.487 0.049 0.000 1.010 99 N HN 0.184 nan 8.380 nan 0.000 0.425 100 I N -0.212 120.352 120.570 -0.010 0.000 2.850 100 I HA -0.213 3.959 4.170 0.003 0.000 0.266 100 I C 1.303 177.380 176.117 -0.067 0.000 1.257 100 I CA 0.682 61.964 61.300 -0.031 0.000 1.465 100 I CB -0.324 37.655 38.000 -0.036 0.000 1.091 100 I HN 0.231 nan 8.210 nan 0.000 0.467 101 Y N 0.057 120.191 120.300 -0.277 0.000 2.500 101 Y HA -0.011 4.540 4.550 0.003 0.000 0.270 101 Y C 1.675 177.324 175.900 -0.419 0.000 1.134 101 Y CA 1.025 58.876 58.100 -0.415 0.000 1.293 101 Y CB -0.098 37.916 38.460 -0.743 0.000 1.063 101 Y HN 0.208 nan 8.280 nan 0.000 0.534 102 H N -1.453 117.516 119.070 -0.169 0.000 2.755 102 H HA 0.250 4.808 4.556 0.003 0.000 0.273 102 H C 0.070 175.321 175.328 -0.129 0.000 1.055 102 H CA -0.368 55.573 56.048 -0.178 0.000 1.191 102 H CB 0.192 29.919 29.762 -0.058 0.000 1.536 102 H HN 0.080 nan 8.280 nan 0.000 0.529 110 D N 0.552 121.063 120.400 0.184 0.000 2.307 110 D HA -0.085 4.557 4.640 0.003 0.000 0.234 110 D C 1.306 177.808 176.300 0.337 0.000 1.308 110 D CA -0.103 54.041 54.000 0.238 0.000 0.886 110 D CB 0.888 41.818 40.800 0.216 0.000 1.202 110 D HN 0.421 nan 8.370 nan 0.000 0.479 111 L N 1.964 123.363 121.223 0.293 0.000 2.023 111 L HA -0.134 4.208 4.340 0.003 0.000 0.205 111 L C 2.296 179.219 176.870 0.089 0.000 1.073 111 L CA 1.510 56.372 54.840 0.038 0.000 0.745 111 L CB -1.159 40.840 42.059 -0.099 0.000 0.900 111 L HN 0.623 nan 8.230 nan 0.000 0.435 112 Y N 0.198 120.521 120.300 0.039 0.000 2.139 112 Y HA -0.357 4.195 4.550 0.003 0.000 0.282 112 Y C 2.325 178.269 175.900 0.074 0.000 1.179 112 Y CA 2.701 60.833 58.100 0.054 0.000 1.161 112 Y CB -0.564 37.930 38.460 0.056 0.000 0.970 112 Y HN 0.285 nan 8.280 nan 0.000 0.511 113 T N -0.865 113.886 114.554 0.328 0.000 2.668 113 T HA -0.183 4.168 4.350 0.003 0.000 0.262 113 T C 1.778 176.545 174.700 0.112 0.000 1.045 113 T CA 2.053 64.288 62.100 0.226 0.000 1.152 113 T CB -0.771 68.221 68.868 0.206 0.000 0.864 113 T HN 0.382 nan 8.240 nan 0.000 0.419 114 T N 1.933 116.560 114.554 0.122 0.000 2.699 114 T HA -0.134 4.218 4.350 0.003 0.000 0.268 114 T C 2.397 177.115 174.700 0.031 0.000 1.036 114 T CA 1.638 63.768 62.100 0.051 0.000 1.147 114 T CB -0.417 68.509 68.868 0.097 0.000 0.862 114 T HN 0.284 nan 8.240 nan 0.000 0.446 115 S N 0.625 116.375 115.700 0.084 0.000 2.335 115 S HA 0.099 4.571 4.470 0.003 0.000 0.217 115 S C 2.003 176.682 174.600 0.131 0.000 1.032 115 S CA 0.710 59.022 58.200 0.186 0.000 0.985 115 S CB -0.414 62.833 63.200 0.079 0.000 0.896 115 S HN 0.426 nan 8.310 nan 0.000 0.445 116 I N 1.489 122.022 120.570 -0.060 0.000 2.454 116 I HA -0.191 3.981 4.170 0.003 0.000 0.254 116 I C 2.556 178.684 176.117 0.018 0.000 1.156 116 I CA 1.057 62.303 61.300 -0.091 0.000 1.433 116 I CB -0.063 37.760 38.000 -0.294 0.000 1.082 116 I HN 0.192 nan 8.210 nan 0.000 0.432 117 R N 0.053 120.586 120.500 0.055 0.000 2.090 117 R HA -0.219 4.122 4.340 0.003 0.000 0.228 117 R C 2.343 178.711 176.300 0.114 0.000 1.110 117 R CA 1.559 57.698 56.100 0.066 0.000 0.973 117 R CB -0.463 29.871 30.300 0.057 0.000 0.869 117 R HN 0.349 nan 8.270 nan 0.000 0.440 118 F N 1.490 121.459 119.950 0.031 0.000 2.134 118 F HA -0.132 4.397 4.527 0.003 0.000 0.299 118 F C 2.564 178.427 175.800 0.105 0.000 1.097 118 F CA 1.800 59.851 58.000 0.085 0.000 1.264 118 F CB -0.129 38.972 39.000 0.169 0.000 1.001 118 F HN -0.056 nan 8.300 nan 0.000 0.479 119 R N 0.497 121.153 120.500 0.260 0.000 2.070 119 R HA -0.142 4.200 4.340 0.003 0.000 0.232 119 R C 2.295 178.621 176.300 0.044 0.000 1.138 119 R CA 2.113 58.299 56.100 0.142 0.000 0.936 119 R CB -0.670 29.704 30.300 0.123 0.000 0.839 119 R HN 0.385 nan 8.270 nan 0.000 0.429 120 L N 0.799 122.054 121.223 0.054 0.000 1.990 120 L HA -0.251 4.091 4.340 0.003 0.000 0.213 120 L C 2.603 179.553 176.870 0.133 0.000 1.072 120 L CA 1.521 56.412 54.840 0.085 0.000 0.755 120 L CB -0.688 41.378 42.059 0.012 0.000 0.889 120 L HN 0.335 nan 8.230 nan 0.000 0.432 121 L N -0.952 120.302 121.223 0.052 0.000 2.042 121 L HA -0.197 4.145 4.340 0.003 0.000 0.210 121 L C 2.961 179.901 176.870 0.116 0.000 1.076 121 L CA 1.036 55.947 54.840 0.117 0.000 0.749 121 L CB -0.655 41.420 42.059 0.027 0.000 0.893 121 L HN 0.277 nan 8.230 nan 0.000 0.432 122 R N 0.306 120.744 120.500 -0.103 0.000 2.096 122 R HA -0.185 4.157 4.340 0.003 0.000 0.235 122 R C 2.072 178.323 176.300 -0.081 0.000 1.127 122 R CA 1.336 57.323 56.100 -0.189 0.000 0.968 122 R CB -0.477 29.550 30.300 -0.454 0.000 0.861 122 R HN 0.494 nan 8.270 nan 0.000 0.440 123 E N -0.031 120.146 120.200 -0.038 0.000 2.110 123 E HA -0.179 4.172 4.350 0.003 0.000 0.193 123 E C 0.731 177.227 176.600 -0.173 0.000 0.988 123 E CA 1.027 57.355 56.400 -0.120 0.000 0.804 123 E CB 0.020 29.681 29.700 -0.065 0.000 0.745 123 E HN 0.514 nan 8.360 nan 0.000 0.458 124 H N -1.436 117.597 119.070 -0.062 0.000 2.538 124 H HA 0.154 4.712 4.556 0.003 0.000 0.286 124 H C 0.971 176.126 175.328 -0.289 0.000 1.035 124 H CA 0.403 56.401 56.048 -0.083 0.000 1.169 124 H CB 0.930 30.735 29.762 0.072 0.000 1.417 124 H HN 0.447 nan 8.280 nan 0.000 0.567 125 G N 0.844 109.569 108.800 -0.124 0.000 2.176 125 G HA2 -0.299 3.662 3.960 0.003 0.000 0.253 125 G HA3 -0.299 3.662 3.960 0.003 0.000 0.253 125 G C -0.140 174.577 174.900 -0.305 0.000 0.979 125 G CA -0.256 44.729 45.100 -0.191 0.000 0.641 125 G HN 0.417 nan 8.290 nan 0.000 0.530 126 Y N 1.115 121.297 120.300 -0.195 0.000 2.544 126 Y HA 0.324 4.876 4.550 0.003 0.000 0.330 126 Y C 1.012 176.767 175.900 -0.242 0.000 1.136 126 Y CA -0.062 57.792 58.100 -0.409 0.000 1.417 126 Y CB 0.363 38.406 38.460 -0.695 0.000 1.229 126 Y HN 0.127 nan 8.280 nan 0.000 0.532 127 N N 2.517 121.204 118.700 -0.020 0.000 2.971 127 N HA 0.122 4.864 4.740 0.003 0.000 0.294 127 N C -1.139 174.474 175.510 0.172 0.000 1.210 127 N CA -0.098 52.994 53.050 0.069 0.000 1.157 127 N CB -0.000 38.535 38.487 0.081 0.000 1.450 127 N HN 0.269 nan 8.380 nan 0.000 0.527 128 V N 0.394 120.384 119.914 0.127 0.000 2.555 128 V HA 0.106 4.228 4.120 0.003 0.000 0.286 128 V C 0.900 177.123 176.094 0.215 0.000 1.044 128 V CA -0.467 61.931 62.300 0.163 0.000 1.026 128 V CB 1.267 33.130 31.823 0.067 0.000 0.981 128 V HN 0.405 nan 8.190 nan 0.000 0.480 129 S N 3.022 118.855 115.700 0.223 0.000 2.592 129 S HA 0.069 4.541 4.470 0.003 0.000 0.271 129 S C 1.295 176.098 174.600 0.339 0.000 1.326 129 S CA -0.347 57.996 58.200 0.238 0.000 1.024 129 S CB 0.536 63.822 63.200 0.144 0.000 0.921 129 S HN 1.047 nan 8.310 nan 0.000 0.527 130 C N 2.228 121.729 119.300 0.335 0.000 2.511 130 C HA 0.154 4.615 4.460 0.003 0.000 0.277 130 C C 1.564 176.693 174.990 0.231 0.000 1.451 130 C CA -0.216 59.000 59.018 0.330 0.000 1.735 130 C CB -1.555 26.345 27.740 0.267 0.000 1.704 130 C HN 0.808 nan 8.230 nan 0.000 0.571 131 D N 2.068 122.556 120.400 0.147 0.000 2.221 131 D HA -0.103 4.538 4.640 0.003 0.000 0.204 131 D C 2.114 178.439 176.300 0.042 0.000 0.982 131 D CA 1.204 55.255 54.000 0.085 0.000 0.857 131 D CB -0.303 40.530 40.800 0.055 0.000 0.934 131 D HN 0.475 nan 8.370 nan 0.000 0.475 132 V N 0.125 120.019 119.914 -0.033 0.000 3.026 132 V HA -0.194 3.927 4.120 0.003 0.000 0.265 132 V C 1.450 177.430 176.094 -0.191 0.000 1.121 132 V CA 1.101 63.295 62.300 -0.176 0.000 1.142 132 V CB -0.680 30.968 31.823 -0.291 0.000 0.730 132 V HN 0.111 nan 8.190 nan 0.000 0.503 133 F N -0.385 119.677 119.950 0.187 0.000 2.731 133 F HA 0.218 4.746 4.527 0.003 0.000 0.298 133 F C 1.912 177.907 175.800 0.326 0.000 1.106 133 F CA -0.160 58.067 58.000 0.377 0.000 1.329 133 F CB -0.731 38.357 39.000 0.146 0.000 1.100 133 F HN 0.122 nan 8.300 nan 0.000 0.592 134 N N 1.430 120.271 118.700 0.234 0.000 2.137 134 N HA -0.236 4.506 4.740 0.003 0.000 0.190 134 N C 1.668 177.176 175.510 -0.004 0.000 1.017 134 N CA 1.475 54.574 53.050 0.082 0.000 0.859 134 N CB -0.244 38.257 38.487 0.023 0.000 1.002 134 N HN 0.377 nan 8.380 nan 0.000 0.428 135 K N 0.204 120.523 120.400 -0.135 0.000 2.520 135 K HA -0.103 4.218 4.320 0.003 0.000 0.197 135 K C 0.412 176.768 176.600 -0.407 0.000 1.043 135 K CA 1.140 57.227 56.287 -0.333 0.000 0.944 135 K CB -0.191 32.000 32.500 -0.515 0.000 0.770 135 K HN 0.227 nan 8.250 nan 0.000 0.480 136 F N 1.291 121.280 119.950 0.065 0.000 2.704 136 F HA 0.266 4.795 4.527 0.003 0.000 0.304 136 F C 0.410 176.229 175.800 0.030 0.000 1.094 136 F CA -0.459 57.602 58.000 0.102 0.000 1.275 136 F CB 0.396 39.533 39.000 0.228 0.000 1.073 136 F HN -0.229 nan 8.300 nan 0.000 0.586 137 K N 2.526 122.957 120.400 0.051 0.000 2.276 137 K HA 0.103 4.425 4.320 0.003 0.000 0.285 137 K C -0.234 176.329 176.600 -0.061 0.000 1.062 137 K CA -0.442 55.774 56.287 -0.119 0.000 0.918 137 K CB 0.721 33.088 32.500 -0.221 0.000 1.055 137 K HN 0.083 nan 8.250 nan 0.000 0.477 138 D N 1.750 122.123 120.400 -0.045 0.000 2.398 138 D HA -0.067 4.574 4.640 0.003 0.000 0.264 138 D C 0.988 177.272 176.300 -0.026 0.000 1.263 138 D CA -0.219 53.773 54.000 -0.013 0.000 1.037 138 D CB 0.485 41.297 40.800 0.020 0.000 1.101 138 D HN 0.452 nan 8.370 nan 0.000 0.551 139 E N -0.714 119.480 120.200 -0.011 0.000 2.095 139 E HA -0.335 4.016 4.350 0.003 0.000 0.212 139 E C 2.002 178.591 176.600 -0.019 0.000 1.044 139 E CA 2.389 58.782 56.400 -0.012 0.000 0.857 139 E CB -0.087 29.612 29.700 -0.002 0.000 0.764 139 E HN 0.423 nan 8.360 nan 0.000 0.462 140 Q N -1.864 117.927 119.800 -0.014 0.000 1.993 140 Q HA 0.067 4.408 4.340 0.003 0.000 0.202 140 Q C 1.642 177.621 176.000 -0.035 0.000 0.984 140 Q CA 1.893 57.687 55.803 -0.016 0.000 0.837 140 Q CB -0.100 28.636 28.738 -0.002 0.000 0.902 140 Q HN 0.459 nan 8.270 nan 0.000 0.423 141 G N -1.158 107.607 108.800 -0.058 0.000 3.987 141 G HA2 -0.078 3.884 3.960 0.003 0.000 0.220 141 G HA3 -0.078 3.884 3.960 0.003 0.000 0.220 141 G C -0.265 174.533 174.900 -0.170 0.000 0.871 141 G CA -0.093 44.949 45.100 -0.098 0.000 0.881 141 G HN 0.297 nan 8.290 nan 0.000 0.674 142 N N 0.422 119.036 118.700 -0.144 0.000 2.518 142 N HA 0.612 5.354 4.740 0.003 0.000 0.284 142 N C -0.393 174.950 175.510 -0.278 0.000 1.230 142 N CA -0.728 52.189 53.050 -0.223 0.000 0.941 142 N CB 0.816 39.297 38.487 -0.009 0.000 1.219 142 N HN -0.093 nan 8.380 nan 0.000 0.560 143 F N 0.636 120.426 119.950 -0.266 0.000 2.602 143 F HA 0.087 4.615 4.527 0.003 0.000 0.367 143 F C 1.606 177.349 175.800 -0.096 0.000 1.126 143 F CA -0.015 57.771 58.000 -0.356 0.000 1.321 143 F CB 0.287 38.617 39.000 -1.117 0.000 1.094 143 F HN 0.148 nan 8.300 nan 0.000 0.594 144 K N 0.983 121.488 120.400 0.175 0.000 2.285 144 K HA 0.061 4.383 4.320 0.003 0.000 0.255 144 K C 0.877 177.612 176.600 0.224 0.000 1.000 144 K CA 0.004 56.393 56.287 0.169 0.000 0.887 144 K CB 0.224 32.817 32.500 0.155 0.000 0.997 144 K HN 0.586 nan 8.250 nan 0.000 0.510 145 S N 0.033 115.835 115.700 0.170 0.000 2.503 145 S HA -0.068 4.404 4.470 0.003 0.000 0.217 145 S C 1.733 176.393 174.600 0.100 0.000 0.999 145 S CA 0.546 58.833 58.200 0.145 0.000 0.914 145 S CB 0.103 63.371 63.200 0.113 0.000 0.782 145 S HN 0.694 nan 8.310 nan 0.000 0.520 146 S N 1.381 117.145 115.700 0.106 0.000 2.474 146 S HA -0.019 4.453 4.470 0.003 0.000 0.235 146 S C 1.694 176.356 174.600 0.104 0.000 0.997 146 S CA 0.581 58.835 58.200 0.091 0.000 0.949 146 S CB -0.555 62.700 63.200 0.092 0.000 0.766 146 S HN 0.286 nan 8.310 nan 0.000 0.517 147 V N 3.015 123.013 119.914 0.140 0.000 2.453 147 V HA -0.122 4.000 4.120 0.003 0.000 0.247 147 V C 3.101 179.241 176.094 0.076 0.000 1.048 147 V CA 1.949 64.335 62.300 0.142 0.000 1.049 147 V CB -1.426 30.511 31.823 0.190 0.000 0.672 147 V HN 0.848 nan 8.190 nan 0.000 0.457 148 T N -2.652 111.912 114.554 0.016 0.000 3.025 148 T HA -0.123 4.229 4.350 0.003 0.000 0.270 148 T C 1.737 176.381 174.700 -0.093 0.000 1.126 148 T CA 1.563 63.553 62.100 -0.183 0.000 1.105 148 T CB -0.289 68.310 68.868 -0.449 0.000 0.884 148 T HN 0.409 nan 8.240 nan 0.000 0.522 149 S N 1.186 116.874 115.700 -0.019 0.000 2.470 149 S HA 0.057 4.529 4.470 0.003 0.000 0.225 149 S C 0.845 175.453 174.600 0.014 0.000 1.006 149 S CA 0.218 58.418 58.200 0.001 0.000 0.934 149 S CB -0.220 62.991 63.200 0.019 0.000 0.778 149 S HN 0.539 nan 8.310 nan 0.000 0.517 150 D N 2.057 122.473 120.400 0.027 0.000 2.558 150 D HA 0.232 4.874 4.640 0.003 0.000 0.221 150 D C 1.069 177.394 176.300 0.042 0.000 1.143 150 D CA -0.160 53.867 54.000 0.044 0.000 1.010 150 D CB 0.119 40.960 40.800 0.069 0.000 1.068 150 D HN -0.091 nan 8.370 nan 0.000 0.511 151 V N 3.675 123.608 119.914 0.030 0.000 2.231 151 V HA -0.302 3.820 4.120 0.003 0.000 0.248 151 V C 2.534 178.665 176.094 0.062 0.000 1.054 151 V CA 1.766 64.083 62.300 0.029 0.000 1.015 151 V CB -0.342 31.492 31.823 0.018 0.000 0.638 151 V HN 0.524 nan 8.190 nan 0.000 0.444 152 R N 0.010 120.565 120.500 0.092 0.000 2.127 152 R HA -0.142 4.200 4.340 0.003 0.000 0.238 152 R C 2.392 178.840 176.300 0.246 0.000 1.134 152 R CA 1.440 57.645 56.100 0.176 0.000 0.975 152 R CB -0.806 29.597 30.300 0.172 0.000 0.865 152 R HN 0.632 nan 8.270 nan 0.000 0.447 153 G N 0.817 109.730 108.800 0.188 0.000 2.422 153 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 153 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 153 G C 1.431 176.362 174.900 0.050 0.000 1.140 153 G CA 0.222 45.413 45.100 0.152 0.000 0.775 153 G HN 0.126 nan 8.290 nan 0.000 0.545 154 L N -0.435 120.815 121.223 0.045 0.000 2.072 154 L HA 0.055 4.397 4.340 0.003 0.000 0.205 154 L C 2.633 179.532 176.870 0.048 0.000 1.079 154 L CA 0.284 55.138 54.840 0.023 0.000 0.752 154 L CB -0.409 41.663 42.059 0.021 0.000 0.906 154 L HN 0.196 nan 8.230 nan 0.000 0.436 155 L N -0.018 121.243 121.223 0.063 0.000 2.042 155 L HA -0.194 4.148 4.340 0.003 0.000 0.210 155 L C 2.538 179.482 176.870 0.124 0.000 1.076 155 L CA 1.826 56.720 54.840 0.091 0.000 0.749 155 L CB -0.582 41.527 42.059 0.084 0.000 0.893 155 L HN 0.197 nan 8.230 nan 0.000 0.432 156 E N -0.760 119.469 120.200 0.048 0.000 2.208 156 E HA -0.155 4.197 4.350 0.003 0.000 0.193 156 E C 2.148 178.745 176.600 -0.005 0.000 0.988 156 E CA 0.895 57.277 56.400 -0.030 0.000 0.828 156 E CB -0.369 29.198 29.700 -0.222 0.000 0.763 156 E HN 0.416 nan 8.360 nan 0.000 0.478 157 L N 0.225 121.433 121.223 -0.025 0.000 2.056 157 L HA -0.143 4.199 4.340 0.003 0.000 0.207 157 L C 2.329 179.147 176.870 -0.088 0.000 1.078 157 L CA 1.478 56.242 54.840 -0.127 0.000 0.749 157 L CB -0.788 41.129 42.059 -0.237 0.000 0.901 157 L HN 0.077 nan 8.230 nan 0.000 0.433 158 Y N -0.041 120.203 120.300 -0.093 0.000 2.030 158 Y HA -0.360 4.192 4.550 0.003 0.000 0.274 158 Y C 2.622 178.573 175.900 0.085 0.000 1.153 158 Y CA 2.262 60.349 58.100 -0.023 0.000 1.115 158 Y CB -0.213 38.260 38.460 0.021 0.000 0.969 158 Y HN 0.273 nan 8.280 nan 0.000 0.488 159 Q N 0.315 120.180 119.800 0.108 0.000 2.112 159 Q HA -0.260 4.081 4.340 0.003 0.000 0.206 159 Q C 2.546 178.571 176.000 0.042 0.000 0.987 159 Q CA 1.655 57.478 55.803 0.034 0.000 0.858 159 Q CB -1.009 27.761 28.738 0.053 0.000 0.905 159 Q HN 0.683 nan 8.270 nan 0.000 0.420 160 A N 1.359 124.204 122.820 0.042 0.000 1.940 160 A HA -0.197 4.125 4.320 0.003 0.000 0.219 160 A C 2.389 180.004 177.584 0.052 0.000 1.176 160 A CA 2.165 54.279 52.037 0.127 0.000 0.631 160 A CB -0.667 18.418 19.000 0.142 0.000 0.814 160 A HN 0.524 nan 8.150 nan 0.000 0.446 161 S N -1.491 114.116 115.700 -0.155 0.000 2.419 161 S HA -0.197 4.275 4.470 0.003 0.000 0.233 161 S C 1.704 176.165 174.600 -0.232 0.000 1.016 161 S CA 1.322 59.369 58.200 -0.254 0.000 0.974 161 S CB -0.882 62.095 63.200 -0.371 0.000 0.786 161 S HN 0.584 nan 8.310 nan 0.000 0.492 162 Y N 0.858 121.023 120.300 -0.226 0.000 2.574 162 Y HA 0.202 4.753 4.550 0.003 0.000 0.294 162 Y C 1.471 177.298 175.900 -0.122 0.000 1.142 162 Y CA 0.386 58.342 58.100 -0.240 0.000 1.314 162 Y CB -0.179 38.075 38.460 -0.343 0.000 0.991 162 Y HN 0.255 nan 8.280 nan 0.000 0.555 163 L N 0.159 121.452 121.223 0.117 0.000 2.653 163 L HA 0.101 4.443 4.340 0.003 0.000 0.231 163 L C 1.090 178.060 176.870 0.168 0.000 1.153 163 L CA 0.066 54.984 54.840 0.130 0.000 0.933 163 L CB -0.324 41.812 42.059 0.129 0.000 1.175 163 L HN 0.035 nan 8.230 nan 0.000 0.473 164 R N -0.879 119.694 120.500 0.121 0.000 2.641 164 R HA 0.403 4.745 4.340 0.003 0.000 0.269 164 R C -0.522 175.810 176.300 0.054 0.000 1.074 164 R CA -0.311 55.858 56.100 0.115 0.000 1.133 164 R CB 0.852 31.158 30.300 0.010 0.000 1.029 164 R HN -0.090 nan 8.270 nan 0.000 0.488 165 V N 1.221 121.172 119.914 0.061 0.000 3.204 165 V HA 0.243 4.365 4.120 0.003 0.000 0.316 165 V C 0.109 176.180 176.094 -0.039 0.000 1.160 165 V CA -0.987 61.312 62.300 -0.003 0.000 1.044 165 V CB 1.763 33.631 31.823 0.076 0.000 1.136 165 V HN 0.792 nan 8.190 nan 0.000 0.455 166 H N 0.910 120.020 119.070 0.066 0.000 2.929 166 H HA 0.182 4.740 4.556 0.003 0.000 0.358 166 H C 1.228 176.586 175.328 0.050 0.000 1.111 166 H CA 1.383 57.459 56.048 0.047 0.000 1.409 166 H CB 0.182 29.965 29.762 0.035 0.000 1.373 166 H HN 1.018 nan 8.280 nan 0.000 0.610 167 G N 2.476 111.383 108.800 0.178 0.000 2.176 167 G HA2 -0.274 3.688 3.960 0.003 0.000 0.252 167 G HA3 -0.274 3.688 3.960 0.003 0.000 0.252 167 G C -0.050 174.904 174.900 0.089 0.000 1.024 167 G CA 0.263 45.429 45.100 0.111 0.000 0.755 167 G HN 0.687 nan 8.290 nan 0.000 0.507 168 E N 0.373 120.621 120.200 0.079 0.000 2.916 168 E HA 0.249 4.601 4.350 0.003 0.000 0.217 168 E C 0.169 176.787 176.600 0.029 0.000 1.100 168 E CA -0.673 55.766 56.400 0.066 0.000 0.891 168 E CB 0.659 30.414 29.700 0.091 0.000 1.311 168 E HN 0.191 nan 8.360 nan 0.000 0.421 169 D N 1.723 122.136 120.400 0.021 0.000 2.116 169 D HA -0.224 4.417 4.640 0.003 0.000 0.193 169 D C 1.696 177.985 176.300 -0.018 0.000 0.998 169 D CA 1.032 55.032 54.000 0.000 0.000 0.836 169 D CB 0.090 40.885 40.800 -0.008 0.000 0.951 169 D HN 0.417 nan 8.370 nan 0.000 0.449 170 I N 0.269 120.821 120.570 -0.029 0.000 2.423 170 I HA -0.228 3.944 4.170 0.003 0.000 0.254 170 I C 1.909 178.019 176.117 -0.012 0.000 1.151 170 I CA 0.861 62.131 61.300 -0.051 0.000 1.421 170 I CB 0.131 38.102 38.000 -0.047 0.000 1.079 170 I HN -0.024 nan 8.210 nan 0.000 0.431 171 L N -0.200 120.976 121.223 -0.080 0.000 2.202 171 L HA -0.098 4.243 4.340 0.003 0.000 0.205 171 L C 1.936 178.740 176.870 -0.111 0.000 1.083 171 L CA 0.563 55.302 54.840 -0.168 0.000 0.790 171 L CB -0.612 41.334 42.059 -0.188 0.000 0.942 171 L HN 0.138 nan 8.230 nan 0.000 0.452 172 D N 0.137 120.501 120.400 -0.060 0.000 2.221 172 D HA -0.236 4.406 4.640 0.003 0.000 0.204 172 D C 1.940 178.237 176.300 -0.005 0.000 0.982 172 D CA 1.173 55.146 54.000 -0.045 0.000 0.857 172 D CB 0.173 40.963 40.800 -0.018 0.000 0.934 172 D HN 0.420 nan 8.370 nan 0.000 0.475 173 E N 0.035 120.263 120.200 0.047 0.000 2.140 173 E HA 0.021 4.373 4.350 0.003 0.000 0.191 173 E C 2.030 178.774 176.600 0.239 0.000 0.973 173 E CA 0.483 56.974 56.400 0.152 0.000 0.829 173 E CB 0.121 29.916 29.700 0.159 0.000 0.781 173 E HN 0.094 nan 8.360 nan 0.000 0.466 174 A N 1.496 124.418 122.820 0.170 0.000 1.927 174 A HA -0.233 4.089 4.320 0.003 0.000 0.220 174 A C 2.156 179.706 177.584 -0.057 0.000 1.185 174 A CA 1.597 53.559 52.037 -0.125 0.000 0.639 174 A CB -0.702 18.105 19.000 -0.321 0.000 0.820 174 A HN 0.439 nan 8.150 nan 0.000 0.451 175 I N -0.232 120.294 120.570 -0.074 0.000 2.226 175 I HA -0.170 4.002 4.170 0.003 0.000 0.245 175 I C 2.457 178.608 176.117 0.057 0.000 1.100 175 I CA 2.177 63.432 61.300 -0.075 0.000 1.374 175 I CB -0.356 37.500 38.000 -0.240 0.000 1.057 175 I HN 0.229 nan 8.210 nan 0.000 0.413 176 S N -0.034 115.709 115.700 0.072 0.000 2.362 176 S HA -0.101 4.370 4.470 0.003 0.000 0.221 176 S C 1.873 176.547 174.600 0.124 0.000 1.032 176 S CA 1.152 59.406 58.200 0.090 0.000 0.973 176 S CB -0.650 62.595 63.200 0.076 0.000 0.849 176 S HN 0.554 nan 8.310 nan 0.000 0.465 177 F N 3.076 123.043 119.950 0.029 0.000 2.065 177 F HA -0.271 4.258 4.527 0.003 0.000 0.298 177 F C 2.694 178.545 175.800 0.085 0.000 1.112 177 F CA 2.118 60.149 58.000 0.052 0.000 1.212 177 F CB -0.905 38.104 39.000 0.015 0.000 0.975 177 F HN 0.325 nan 8.300 nan 0.000 0.476 178 T N -3.513 111.153 114.554 0.186 0.000 2.857 178 T HA -0.133 4.219 4.350 0.003 0.000 0.266 178 T C 1.895 176.604 174.700 0.015 0.000 1.048 178 T CA 1.619 63.781 62.100 0.103 0.000 1.139 178 T CB -1.132 67.829 68.868 0.154 0.000 0.874 178 T HN 0.281 nan 8.240 nan 0.000 0.455 179 T N 1.227 115.818 114.554 0.062 0.000 2.720 179 T HA -0.168 4.183 4.350 0.003 0.000 0.268 179 T C 1.708 176.362 174.700 -0.075 0.000 1.037 179 T CA 1.511 63.603 62.100 -0.014 0.000 1.144 179 T CB -0.622 68.294 68.868 0.079 0.000 0.864 179 T HN 0.618 nan 8.240 nan 0.000 0.444 180 H N 0.825 119.786 119.070 -0.182 0.000 2.256 180 H HA -0.122 4.436 4.556 0.002 0.000 0.299 180 H C 2.189 177.331 175.328 -0.311 0.000 1.071 180 H CA 2.167 58.045 56.048 -0.284 0.000 1.280 180 H CB -0.445 29.058 29.762 -0.433 0.000 1.370 180 H HN 0.535 nan 8.280 nan 0.000 0.490 181 H N 0.051 118.993 119.070 -0.213 0.000 2.421 181 H HA -0.040 4.518 4.556 0.003 0.000 0.298 181 H C 2.715 177.905 175.328 -0.230 0.000 1.087 181 H CA 1.101 56.992 56.048 -0.261 0.000 1.330 181 H CB 0.149 29.751 29.762 -0.267 0.000 1.388 181 H HN 0.252 nan 8.280 nan 0.000 0.526 182 L N -0.489 120.671 121.223 -0.105 0.000 2.056 182 L HA -0.155 4.187 4.340 0.003 0.000 0.207 182 L C 2.390 179.171 176.870 -0.148 0.000 1.078 182 L CA 0.883 55.644 54.840 -0.131 0.000 0.749 182 L CB -0.268 41.669 42.059 -0.203 0.000 0.901 182 L HN 0.214 nan 8.230 nan 0.000 0.433 183 S N 0.391 115.980 115.700 -0.184 0.000 2.370 183 S HA -0.137 4.335 4.470 0.003 0.000 0.226 183 S C 1.935 176.441 174.600 -0.157 0.000 1.033 183 S CA 1.295 59.396 58.200 -0.166 0.000 1.011 183 S CB -0.318 62.776 63.200 -0.177 0.000 0.852 183 S HN 0.323 nan 8.310 nan 0.000 0.457 184 L N 0.782 121.879 121.223 -0.209 0.000 2.156 184 L HA 0.018 4.360 4.340 0.003 0.000 0.208 184 L C 2.629 179.443 176.870 -0.094 0.000 1.095 184 L CA 1.074 55.815 54.840 -0.166 0.000 0.770 184 L CB -0.709 41.219 42.059 -0.218 0.000 0.914 184 L HN 0.297 nan 8.230 nan 0.000 0.439 185 A N -0.141 122.630 122.820 -0.082 0.000 2.021 185 A HA -0.003 4.318 4.320 0.003 0.000 0.216 185 A C 2.358 179.918 177.584 -0.040 0.000 1.163 185 A CA 0.620 52.629 52.037 -0.047 0.000 0.676 185 A CB -0.483 18.495 19.000 -0.037 0.000 0.818 185 A HN 0.130 nan 8.150 nan 0.000 0.453 186 V N 0.322 120.205 119.914 -0.051 0.000 2.278 186 V HA -0.375 3.747 4.120 0.003 0.000 0.251 186 V C 3.072 179.155 176.094 -0.018 0.000 1.062 186 V CA 2.200 64.479 62.300 -0.035 0.000 1.038 186 V CB -1.340 30.457 31.823 -0.043 0.000 0.646 186 V HN 0.626 nan 8.190 nan 0.000 0.447 187 A N 0.674 123.481 122.820 -0.023 0.000 1.859 187 A HA -0.223 4.099 4.320 0.003 0.000 0.217 187 A C 2.047 179.629 177.584 -0.004 0.000 1.198 187 A CA 2.406 54.436 52.037 -0.012 0.000 0.629 187 A CB -0.851 18.139 19.000 -0.017 0.000 0.830 187 A HN 0.753 nan 8.150 nan 0.000 0.446 188 S N -0.720 114.975 115.700 -0.007 0.000 2.815 188 S HA 0.598 5.069 4.470 0.003 0.000 0.254 188 S C -0.147 174.454 174.600 0.002 0.000 1.197 188 S CA -0.329 57.871 58.200 -0.001 0.000 1.216 188 S CB -0.643 62.556 63.200 -0.003 0.000 0.871 188 S HN 0.321 nan 8.310 nan 0.000 0.473 189 L N 1.278 122.504 121.223 0.006 0.000 2.381 189 L HA 0.551 4.892 4.340 0.003 0.000 0.268 189 L C -0.778 176.106 176.870 0.024 0.000 0.997 189 L CA -0.858 53.988 54.840 0.010 0.000 0.818 189 L CB 1.805 43.865 42.059 0.002 0.000 1.310 189 L HN 0.215 nan 8.230 nan 0.000 0.416 190 D N -0.334 120.083 120.400 0.029 0.000 2.294 190 D HA 0.208 4.850 4.640 0.003 0.000 0.250 190 D C -0.380 175.961 176.300 0.068 0.000 1.058 190 D CA -0.412 53.620 54.000 0.053 0.000 0.950 190 D CB 1.196 42.022 40.800 0.044 0.000 1.158 190 D HN 0.404 nan 8.370 nan 0.000 0.453 191 H N 0.485 119.556 119.070 0.002 0.000 2.871 191 H HA 0.078 4.636 4.556 0.003 0.000 0.355 191 H C -1.407 173.920 175.328 -0.002 0.000 1.092 191 H CA -0.593 55.455 56.048 -0.000 0.000 1.420 191 H CB 0.826 30.582 29.762 -0.009 0.000 1.400 191 H HN 0.145 nan 8.280 nan 0.000 0.604 192 P HA -0.011 nan 4.420 nan 0.000 0.257 192 P C 1.306 178.397 177.300 -0.349 0.000 1.241 192 P CA -0.030 62.677 63.100 -0.655 0.000 0.816 192 P CB 0.364 31.841 31.700 -0.372 0.000 1.150 193 L N 1.438 122.579 121.223 -0.136 0.000 2.079 193 L HA -0.194 4.148 4.340 0.003 0.000 0.210 193 L C 2.219 179.061 176.870 -0.047 0.000 1.081 193 L CA 2.430 57.241 54.840 -0.049 0.000 0.752 193 L CB -1.486 40.569 42.059 -0.006 0.000 0.896 193 L HN 0.040 nan 8.230 nan 0.000 0.433 194 S N -1.031 114.635 115.700 -0.057 0.000 2.374 194 S HA -0.279 4.193 4.470 0.003 0.000 0.227 194 S C 1.935 176.526 174.600 -0.014 0.000 1.037 194 S CA 1.279 59.468 58.200 -0.018 0.000 1.024 194 S CB -0.727 62.487 63.200 0.023 0.000 0.861 194 S HN 0.612 nan 8.310 nan 0.000 0.456 195 E N 1.779 121.931 120.200 -0.081 0.000 2.047 195 E HA -0.112 4.239 4.350 0.003 0.000 0.191 195 E C 2.101 178.756 176.600 0.093 0.000 0.987 195 E CA 1.657 58.054 56.400 -0.004 0.000 0.799 195 E CB -0.631 28.999 29.700 -0.116 0.000 0.752 195 E HN 0.725 nan 8.360 nan 0.000 0.449 196 E N -0.354 119.880 120.200 0.057 0.000 2.058 196 E HA -0.174 4.177 4.350 0.003 0.000 0.194 196 E C 2.050 178.730 176.600 0.134 0.000 0.997 196 E CA 1.646 58.142 56.400 0.160 0.000 0.801 196 E CB 0.016 29.800 29.700 0.139 0.000 0.746 196 E HN 0.218 nan 8.360 nan 0.000 0.450 197 V N 1.152 121.100 119.914 0.056 0.000 2.295 197 V HA -0.274 3.847 4.120 0.003 0.000 0.246 197 V C 2.534 178.610 176.094 -0.031 0.000 1.049 197 V CA 2.044 64.340 62.300 -0.006 0.000 1.024 197 V CB -0.600 31.203 31.823 -0.034 0.000 0.648 197 V HN 0.412 nan 8.190 nan 0.000 0.447 198 S N -0.472 115.234 115.700 0.010 0.000 2.399 198 S HA -0.286 4.185 4.470 0.003 0.000 0.231 198 S C 1.892 176.511 174.600 0.033 0.000 1.022 198 S CA 1.793 59.997 58.200 0.008 0.000 0.983 198 S CB -0.647 62.574 63.200 0.035 0.000 0.803 198 S HN 0.802 nan 8.310 nan 0.000 0.480 199 H N 2.122 121.187 119.070 -0.009 0.000 2.333 199 H HA 0.311 4.868 4.556 0.003 0.000 0.302 199 H C 2.218 177.504 175.328 -0.070 0.000 1.075 199 H CA 1.350 57.365 56.048 -0.054 0.000 1.348 199 H CB -0.755 28.943 29.762 -0.107 0.000 1.393 199 H HN 0.396 nan 8.280 nan 0.000 0.509 200 A N 0.784 123.600 122.820 -0.007 0.000 1.948 200 A HA -0.154 4.167 4.320 0.003 0.000 0.220 200 A C 2.426 179.999 177.584 -0.017 0.000 1.177 200 A CA 1.716 53.752 52.037 -0.001 0.000 0.636 200 A CB -0.973 18.065 19.000 0.064 0.000 0.815 200 A HN 0.508 nan 8.150 nan 0.000 0.449 201 L N -1.122 120.014 121.223 -0.144 0.000 2.141 201 L HA -0.156 4.185 4.340 0.003 0.000 0.209 201 L C 2.374 179.226 176.870 -0.030 0.000 1.094 201 L CA 1.501 56.258 54.840 -0.138 0.000 0.763 201 L CB -0.261 41.699 42.059 -0.165 0.000 0.908 201 L HN 0.367 nan 8.230 nan 0.000 0.437 202 K N -0.891 119.444 120.400 -0.108 0.000 2.284 202 K HA 0.054 4.376 4.320 0.003 0.000 0.198 202 K C 0.402 176.892 176.600 -0.182 0.000 1.048 202 K CA 0.202 56.419 56.287 -0.116 0.000 0.987 202 K CB 0.424 32.851 32.500 -0.123 0.000 0.800 202 K HN 0.000 nan 8.250 nan 0.000 0.486 203 Q N 1.348 120.958 119.800 -0.316 0.000 2.406 203 Q HA 0.089 4.431 4.340 0.003 0.000 0.244 203 Q C -1.153 174.625 176.000 -0.370 0.000 0.884 203 Q CA -0.367 55.212 55.803 -0.373 0.000 0.813 203 Q CB 1.549 29.981 28.738 -0.509 0.000 1.368 203 Q HN 0.144 nan 8.270 nan 0.000 0.439 204 S N 3.161 118.583 115.700 -0.463 0.000 2.593 204 S HA 0.319 4.791 4.470 0.003 0.000 0.269 204 S C 1.219 175.559 174.600 -0.433 0.000 1.334 204 S CA -0.472 57.342 58.200 -0.643 0.000 1.015 204 S CB 0.525 62.726 63.200 -1.665 0.000 0.912 204 S HN 0.720 nan 8.310 nan 0.000 0.541 205 I N 1.029 121.405 120.570 -0.324 0.000 2.163 205 I HA -0.141 4.030 4.170 0.003 0.000 0.240 205 I C 2.892 178.874 176.117 -0.225 0.000 1.081 205 I CA 1.692 62.869 61.300 -0.205 0.000 1.353 205 I CB -0.465 37.447 38.000 -0.146 0.000 1.054 205 I HN 0.784 nan 8.210 nan 0.000 0.407 206 R N 1.660 121.989 120.500 -0.284 0.000 2.117 206 R HA -0.160 4.182 4.340 0.003 0.000 0.243 206 R C 1.993 178.147 176.300 -0.243 0.000 1.143 206 R CA 1.741 57.701 56.100 -0.234 0.000 0.968 206 R CB -0.209 29.963 30.300 -0.214 0.000 0.863 206 R HN 0.274 nan 8.270 nan 0.000 0.444 207 R N -0.374 119.888 120.500 -0.396 0.000 2.334 207 R HA 0.238 4.580 4.340 0.003 0.000 0.216 207 R C 0.313 176.542 176.300 -0.118 0.000 0.905 207 R CA 0.229 56.123 56.100 -0.343 0.000 1.064 207 R CB 1.051 30.938 30.300 -0.688 0.000 1.046 207 R HN 0.228 nan 8.270 nan 0.000 0.508 208 G N 0.742 109.465 108.800 -0.128 0.000 2.476 208 G HA2 0.304 4.266 3.960 0.003 0.000 0.269 208 G HA3 0.304 4.266 3.960 0.003 0.000 0.269 208 G C -0.245 174.651 174.900 -0.008 0.000 1.195 208 G CA -0.647 44.421 45.100 -0.054 0.000 0.843 208 G HN 0.060 nan 8.290 nan 0.000 0.545 209 L N 2.991 124.222 121.223 0.014 0.000 2.477 209 L HA 0.094 4.436 4.340 0.003 0.000 0.272 209 L C -1.067 175.790 176.870 -0.021 0.000 1.157 209 L CA -1.318 53.519 54.840 -0.006 0.000 0.889 209 L CB 1.598 43.639 42.059 -0.029 0.000 1.158 209 L HN 0.417 nan 8.230 nan 0.000 0.473 210 P HA -0.220 nan 4.420 nan 0.000 0.218 210 P C 1.302 178.511 177.300 -0.152 0.000 1.154 210 P CA 1.624 64.693 63.100 -0.051 0.000 0.872 210 P CB 0.114 31.842 31.700 0.047 0.000 0.790 211 R N -1.282 119.074 120.500 -0.239 0.000 2.156 211 R HA 0.066 4.408 4.340 0.003 0.000 0.207 211 R C 2.058 178.373 176.300 0.025 0.000 1.040 211 R CA 0.489 56.452 56.100 -0.230 0.000 1.013 211 R CB -0.537 29.503 30.300 -0.434 0.000 0.931 211 R HN 0.092 nan 8.270 nan 0.000 0.465 212 V N 1.504 121.445 119.914 0.045 0.000 2.407 212 V HA -0.211 3.910 4.120 0.003 0.000 0.248 212 V C 2.144 178.334 176.094 0.160 0.000 1.055 212 V CA 1.675 64.066 62.300 0.151 0.000 1.049 212 V CB -0.286 31.640 31.823 0.171 0.000 0.662 212 V HN 0.232 nan 8.190 nan 0.000 0.455 213 E N 0.312 120.580 120.200 0.113 0.000 2.072 213 E HA -0.125 4.227 4.350 0.003 0.000 0.191 213 E C 2.408 179.114 176.600 0.175 0.000 0.985 213 E CA 1.426 57.908 56.400 0.136 0.000 0.801 213 E CB -0.638 29.106 29.700 0.074 0.000 0.750 213 E HN 0.540 nan 8.360 nan 0.000 0.452 214 A N 1.699 124.598 122.820 0.132 0.000 1.892 214 A HA -0.251 4.071 4.320 0.003 0.000 0.218 214 A C 2.221 179.907 177.584 0.169 0.000 1.188 214 A CA 2.249 54.387 52.037 0.169 0.000 0.631 214 A CB -0.530 18.553 19.000 0.138 0.000 0.822 214 A HN 0.109 nan 8.150 nan 0.000 0.447 215 R N -0.771 119.836 120.500 0.177 0.000 2.200 215 R HA -0.162 4.179 4.340 0.003 0.000 0.234 215 R C 1.999 178.311 176.300 0.021 0.000 1.127 215 R CA 2.027 58.138 56.100 0.018 0.000 0.989 215 R CB -0.783 29.599 30.300 0.135 0.000 0.869 215 R HN 0.831 nan 8.270 nan 0.000 0.459 216 H N -1.478 117.597 119.070 0.008 0.000 2.370 216 H HA -0.095 4.463 4.556 0.003 0.000 0.304 216 H C 1.067 176.381 175.328 -0.023 0.000 1.055 216 H CA 1.363 57.377 56.048 -0.056 0.000 1.373 216 H CB -0.343 29.316 29.762 -0.172 0.000 1.423 216 H HN 0.260 nan 8.280 nan 0.000 0.533 217 Y N 1.486 121.818 120.300 0.054 0.000 2.483 217 Y HA -0.099 4.453 4.550 0.003 0.000 0.291 217 Y C 2.423 178.318 175.900 -0.008 0.000 1.143 217 Y CA 0.801 58.921 58.100 0.033 0.000 1.289 217 Y CB -0.423 38.082 38.460 0.076 0.000 0.983 217 Y HN 0.161 nan 8.280 nan 0.000 0.556 218 L N -1.390 119.806 121.223 -0.044 0.000 2.156 218 L HA -0.176 4.166 4.340 0.003 0.000 0.208 218 L C 2.217 178.995 176.870 -0.153 0.000 1.095 218 L CA 1.300 56.086 54.840 -0.090 0.000 0.770 218 L CB -0.373 41.621 42.059 -0.108 0.000 0.914 218 L HN 0.035 nan 8.230 nan 0.000 0.439 219 S N -1.058 114.512 115.700 -0.217 0.000 2.522 219 S HA -0.066 4.405 4.470 0.003 0.000 0.227 219 S C 1.579 176.056 174.600 -0.206 0.000 0.986 219 S CA 1.034 59.108 58.200 -0.210 0.000 0.929 219 S CB 0.205 63.258 63.200 -0.245 0.000 0.769 219 S HN 0.463 nan 8.310 nan 0.000 0.529 220 V N -2.769 116.978 119.914 -0.279 0.000 3.219 220 V HA 0.442 4.564 4.120 0.003 0.000 0.240 220 V C -0.049 175.905 176.094 -0.234 0.000 1.222 220 V CA -0.051 62.108 62.300 -0.235 0.000 1.181 220 V CB -0.122 31.552 31.823 -0.247 0.000 0.941 220 V HN 0.325 nan 8.190 nan 0.000 0.471 221 Y N 2.253 122.215 120.300 -0.564 0.000 2.712 221 Y HA 0.644 5.196 4.550 0.003 0.000 0.328 221 Y C 0.491 176.218 175.900 -0.288 0.000 0.995 221 Y CA -1.175 56.636 58.100 -0.480 0.000 1.283 221 Y CB 0.796 38.761 38.460 -0.825 0.000 1.092 221 Y HN 0.373 nan 8.280 nan 0.000 0.519 222 Q N 1.924 121.724 119.800 -0.001 0.000 3.080 222 Q HA 0.114 4.456 4.340 0.003 0.000 0.219 222 Q C 0.206 176.142 176.000 -0.106 0.000 1.169 222 Q CA -0.015 55.684 55.803 -0.174 0.000 0.315 222 Q CB 0.329 28.938 28.738 -0.215 0.000 5.814 222 Q HN 0.548 nan 8.270 nan 0.000 0.319 223 D N 0.408 120.762 120.400 -0.076 0.000 2.378 223 D HA 0.087 4.728 4.640 0.003 0.000 0.227 223 D C -0.241 176.009 176.300 -0.084 0.000 1.012 223 D CA 0.474 54.430 54.000 -0.073 0.000 0.905 223 D CB -0.111 40.661 40.800 -0.046 0.000 0.895 223 D HN 0.175 nan 8.370 nan 0.000 0.532 224 I N 1.089 121.609 120.570 -0.083 0.000 2.385 224 I HA 0.208 4.380 4.170 0.003 0.000 0.294 224 I C 0.065 176.119 176.117 -0.105 0.000 0.988 224 I CA -0.717 60.552 61.300 -0.052 0.000 1.265 224 I CB 0.914 38.933 38.000 0.033 0.000 1.388 224 I HN 0.011 nan 8.210 nan 0.000 0.480 225 E N 4.612 124.767 120.200 -0.075 0.000 6.874 225 E HA -0.144 4.207 4.350 0.003 0.000 0.189 225 E C -0.100 176.451 176.600 -0.082 0.000 1.005 225 E CA 0.365 56.722 56.400 -0.071 0.000 1.559 225 E CB -1.272 28.388 29.700 -0.067 0.000 0.926 225 E HN 1.010 nan 8.360 nan 0.000 0.305 226 S N 3.021 118.696 115.700 -0.041 0.000 3.256 226 S HA -0.283 4.189 4.470 0.003 0.000 0.262 226 S C -0.011 174.626 174.600 0.061 0.000 0.668 226 S CA 1.615 59.810 58.200 -0.008 0.000 1.336 226 S CB -1.105 62.103 63.200 0.013 0.000 0.792 226 S HN 0.983 nan 8.310 nan 0.000 0.383 227 H N 0.927 119.910 119.070 -0.144 0.000 3.179 227 H HA 0.226 4.784 4.556 0.003 0.000 0.301 227 H C -0.335 174.905 175.328 -0.146 0.000 1.382 227 H CA -0.034 55.946 56.048 -0.113 0.000 1.605 227 H CB 0.297 30.035 29.762 -0.041 0.000 2.343 227 H HN 0.510 nan 8.280 nan 0.000 0.372 228 N N 3.548 122.072 118.700 -0.294 0.000 2.385 228 N HA -0.153 4.589 4.740 0.003 0.000 0.290 228 N C -0.120 175.401 175.510 0.018 0.000 1.440 228 N CA 0.719 53.710 53.050 -0.099 0.000 0.633 228 N CB 0.056 38.657 38.487 0.190 0.000 0.927 228 N HN 0.697 nan 8.380 nan 0.000 0.496 229 K N 1.875 122.273 120.400 -0.004 0.000 2.426 229 K HA 0.327 4.648 4.320 0.003 0.000 0.193 229 K C 1.724 178.377 176.600 0.089 0.000 1.028 229 K CA 0.836 57.142 56.287 0.032 0.000 1.047 229 K CB 0.154 32.655 32.500 0.002 0.000 0.821 229 K HN 0.573 nan 8.250 nan 0.000 0.513 230 A N 0.788 123.668 122.820 0.099 0.000 1.840 230 A HA -0.068 4.254 4.320 0.003 0.000 0.214 230 A C 2.009 179.730 177.584 0.229 0.000 1.198 230 A CA 0.967 53.079 52.037 0.125 0.000 0.608 230 A CB -0.725 18.319 19.000 0.074 0.000 0.839 230 A HN 0.237 nan 8.150 nan 0.000 0.443 231 L N -0.647 120.756 121.223 0.300 0.000 1.989 231 L HA -0.195 4.147 4.340 0.003 0.000 0.211 231 L C 2.586 179.692 176.870 0.394 0.000 1.071 231 L CA 2.011 57.096 54.840 0.409 0.000 0.749 231 L CB -0.377 41.964 42.059 0.470 0.000 0.890 231 L HN 0.517 nan 8.230 nan 0.000 0.431 232 L N 0.110 121.552 121.223 0.366 0.000 2.051 232 L HA -0.308 4.034 4.340 0.003 0.000 0.214 232 L C 2.361 179.355 176.870 0.207 0.000 1.076 232 L CA 2.269 57.278 54.840 0.280 0.000 0.758 232 L CB -0.700 41.469 42.059 0.182 0.000 0.890 232 L HN 0.368 nan 8.230 nan 0.000 0.433 233 E N -1.528 118.796 120.200 0.207 0.000 2.076 233 E HA -0.222 4.130 4.350 0.003 0.000 0.190 233 E C 2.149 178.907 176.600 0.263 0.000 0.979 233 E CA 0.903 57.416 56.400 0.188 0.000 0.807 233 E CB -0.331 29.464 29.700 0.158 0.000 0.761 233 E HN 0.518 nan 8.360 nan 0.000 0.454 234 F N 1.851 121.898 119.950 0.161 0.000 2.065 234 F HA -0.235 4.294 4.527 0.003 0.000 0.298 234 F C 2.072 178.033 175.800 0.269 0.000 1.112 234 F CA 1.911 60.026 58.000 0.191 0.000 1.212 234 F CB -0.876 38.214 39.000 0.150 0.000 0.975 234 F HN 0.064 nan 8.300 nan 0.000 0.476 235 A N 0.005 122.854 122.820 0.048 0.000 1.972 235 A HA -0.196 4.126 4.320 0.003 0.000 0.219 235 A C 2.294 179.926 177.584 0.080 0.000 1.169 235 A CA 1.725 53.754 52.037 -0.013 0.000 0.635 235 A CB -0.727 18.347 19.000 0.122 0.000 0.810 235 A HN 0.495 nan 8.150 nan 0.000 0.446 236 K N -0.482 119.981 120.400 0.105 0.000 2.063 236 K HA -0.102 4.219 4.320 0.003 0.000 0.208 236 K C 1.771 178.451 176.600 0.134 0.000 1.048 236 K CA 1.706 58.050 56.287 0.095 0.000 0.928 236 K CB -0.332 32.216 32.500 0.080 0.000 0.713 236 K HN 0.575 nan 8.250 nan 0.000 0.442 237 I N 0.760 121.411 120.570 0.135 0.000 2.193 237 I HA -0.239 3.933 4.170 0.003 0.000 0.240 237 I C 2.346 178.484 176.117 0.035 0.000 1.084 237 I CA 0.947 62.314 61.300 0.111 0.000 1.365 237 I CB -0.356 37.751 38.000 0.177 0.000 1.064 237 I HN 0.200 nan 8.210 nan 0.000 0.410 238 D N 1.054 121.461 120.400 0.011 0.000 2.172 238 D HA -0.276 4.366 4.640 0.003 0.000 0.196 238 D C 2.088 178.438 176.300 0.083 0.000 0.999 238 D CA 1.529 55.511 54.000 -0.029 0.000 0.856 238 D CB -0.090 40.721 40.800 0.019 0.000 0.934 238 D HN 0.252 nan 8.370 nan 0.000 0.453 239 F N 1.523 121.480 119.950 0.011 0.000 2.069 239 F HA -0.201 4.328 4.527 0.003 0.000 0.298 239 F C 2.231 178.056 175.800 0.042 0.000 1.113 239 F CA 1.504 59.529 58.000 0.041 0.000 1.214 239 F CB -0.309 38.717 39.000 0.043 0.000 0.978 239 F HN -0.057 nan 8.300 nan 0.000 0.474 240 N N 0.296 119.154 118.700 0.264 0.000 2.120 240 N HA -0.204 4.538 4.740 0.003 0.000 0.188 240 N C 1.974 177.527 175.510 0.073 0.000 1.024 240 N CA 1.832 54.983 53.050 0.169 0.000 0.852 240 N CB -0.490 38.081 38.487 0.140 0.000 1.003 240 N HN 0.384 nan 8.380 nan 0.000 0.424 241 M N 0.714 120.324 119.600 0.016 0.000 2.082 241 M HA -0.180 4.301 4.480 0.003 0.000 0.258 241 M C 2.159 178.441 176.300 -0.030 0.000 1.071 241 M CA 1.580 56.885 55.300 0.008 0.000 1.103 241 M CB -0.597 31.941 32.600 -0.104 0.000 1.307 241 M HN 0.085 nan 8.290 nan 0.000 0.409 242 L N -0.494 120.650 121.223 -0.132 0.000 2.083 242 L HA -0.237 4.105 4.340 0.003 0.000 0.209 242 L C 2.675 179.183 176.870 -0.603 0.000 1.083 242 L CA 1.376 55.995 54.840 -0.368 0.000 0.752 242 L CB -0.850 41.059 42.059 -0.251 0.000 0.899 242 L HN 0.506 nan 8.230 nan 0.000 0.433 243 Q N 0.064 119.693 119.800 -0.286 0.000 2.050 243 Q HA -0.260 4.082 4.340 0.003 0.000 0.202 243 Q C 2.315 178.328 176.000 0.023 0.000 0.980 243 Q CA 1.873 57.621 55.803 -0.091 0.000 0.840 243 Q CB -0.200 28.545 28.738 0.011 0.000 0.898 243 Q HN 0.391 nan 8.270 nan 0.000 0.424 244 F N 1.452 121.352 119.950 -0.083 0.000 2.091 244 F HA -0.273 4.256 4.527 0.003 0.000 0.299 244 F C 1.887 177.648 175.800 -0.065 0.000 1.103 244 F CA 1.477 59.450 58.000 -0.044 0.000 1.228 244 F CB -0.798 38.180 39.000 -0.036 0.000 0.984 244 F HN 0.243 nan 8.300 nan 0.000 0.477 245 L N 0.643 121.642 121.223 -0.374 0.000 2.012 245 L HA -0.246 4.096 4.340 0.003 0.000 0.210 245 L C 2.396 179.111 176.870 -0.259 0.000 1.073 245 L CA 2.400 56.972 54.840 -0.446 0.000 0.748 245 L CB -1.442 40.410 42.059 -0.346 0.000 0.891 245 L HN 0.363 nan 8.230 nan 0.000 0.431 246 H N -1.377 117.653 119.070 -0.067 0.000 2.387 246 H HA -0.064 4.493 4.556 0.003 0.000 0.299 246 H C 2.175 177.429 175.328 -0.124 0.000 1.090 246 H CA 0.864 56.928 56.048 0.027 0.000 1.332 246 H CB 0.024 29.877 29.762 0.152 0.000 1.386 246 H HN 0.215 nan 8.280 nan 0.000 0.516 247 R N 1.331 121.833 120.500 0.003 0.000 2.073 247 R HA -0.090 4.252 4.340 0.003 0.000 0.234 247 R C 2.076 178.315 176.300 -0.102 0.000 1.134 247 R CA 0.987 57.076 56.100 -0.018 0.000 0.952 247 R CB -0.321 30.044 30.300 0.108 0.000 0.850 247 R HN 0.431 nan 8.270 nan 0.000 0.433 248 K N 0.911 121.188 120.400 -0.204 0.000 2.001 248 K HA -0.206 4.116 4.320 0.003 0.000 0.214 248 K C 2.121 178.628 176.600 -0.155 0.000 1.050 248 K CA 1.909 58.069 56.287 -0.212 0.000 0.934 248 K CB -0.182 32.099 32.500 -0.365 0.000 0.718 248 K HN 0.333 nan 8.250 nan 0.000 0.443 249 E N 0.813 120.918 120.200 -0.160 0.000 2.033 249 E HA -0.235 4.116 4.350 0.003 0.000 0.199 249 E C 2.046 178.483 176.600 -0.272 0.000 1.011 249 E CA 1.263 57.577 56.400 -0.145 0.000 0.815 249 E CB -0.244 29.442 29.700 -0.024 0.000 0.755 249 E HN 0.101 nan 8.360 nan 0.000 0.451 250 L N 1.115 122.015 121.223 -0.538 0.000 2.043 250 L HA -0.223 4.119 4.340 0.003 0.000 0.212 250 L C 2.388 179.105 176.870 -0.254 0.000 1.075 250 L CA 2.054 56.486 54.840 -0.680 0.000 0.752 250 L CB -0.864 40.649 42.059 -0.910 0.000 0.891 250 L HN 0.043 nan 8.230 nan 0.000 0.432 251 S N -0.778 114.845 115.700 -0.128 0.000 2.353 251 S HA -0.244 4.227 4.470 0.003 0.000 0.222 251 S C 1.870 176.483 174.600 0.022 0.000 1.035 251 S CA 1.636 59.836 58.200 0.001 0.000 1.025 251 S CB -0.363 62.852 63.200 0.024 0.000 0.902 251 S HN 0.657 nan 8.310 nan 0.000 0.440 252 E N 0.488 120.683 120.200 -0.009 0.000 2.049 252 E HA -0.210 4.142 4.350 0.003 0.000 0.198 252 E C 2.100 178.753 176.600 0.088 0.000 1.007 252 E CA 1.794 58.210 56.400 0.026 0.000 0.809 252 E CB -0.510 29.181 29.700 -0.014 0.000 0.749 252 E HN 0.831 nan 8.360 nan 0.000 0.450 253 I N -1.307 119.294 120.570 0.051 0.000 2.676 253 I HA -0.105 4.066 4.170 0.003 0.000 0.259 253 I C 2.059 178.385 176.117 0.349 0.000 1.194 253 I CA 0.848 62.246 61.300 0.163 0.000 1.473 253 I CB -0.317 37.699 38.000 0.025 0.000 1.096 253 I HN 0.021 nan 8.210 nan 0.000 0.443 254 C N 1.285 120.702 119.300 0.195 0.000 2.446 254 C HA -0.026 4.436 4.460 0.003 0.000 0.277 254 C C 2.909 178.064 174.990 0.275 0.000 1.275 254 C CA 0.927 60.082 59.018 0.228 0.000 1.727 254 C CB -1.130 26.698 27.740 0.147 0.000 2.010 254 C HN 0.530 nan 8.230 nan 0.000 0.486 255 R N -0.781 119.850 120.500 0.218 0.000 2.120 255 R HA -0.191 4.151 4.340 0.003 0.000 0.234 255 R C 2.084 178.510 176.300 0.210 0.000 1.123 255 R CA 1.816 58.023 56.100 0.178 0.000 0.975 255 R CB -0.497 29.882 30.300 0.133 0.000 0.866 255 R HN 0.747 nan 8.270 nan 0.000 0.446 256 W N 1.111 122.472 121.300 0.102 0.000 2.338 256 W HA -0.214 4.448 4.660 0.003 0.000 0.304 256 W C 1.923 178.529 176.519 0.145 0.000 1.212 256 W CA 0.882 58.289 57.345 0.103 0.000 1.264 256 W CB -0.345 29.183 29.460 0.112 0.000 1.142 256 W HN 0.211 nan 8.180 nan 0.000 0.512 257 W N 2.134 123.376 121.300 -0.095 0.000 2.467 257 W HA -0.110 4.551 4.660 0.003 0.000 0.275 257 W C 2.041 178.413 176.519 -0.245 0.000 1.239 257 W CA 1.495 58.631 57.345 -0.348 0.000 1.266 257 W CB -0.335 29.114 29.460 -0.018 0.000 1.112 257 W HN -0.159 nan 8.180 nan 0.000 0.576 258 K N 1.137 121.508 120.400 -0.048 0.000 2.025 258 K HA -0.164 4.158 4.320 0.003 0.000 0.207 258 K C 1.304 177.753 176.600 -0.252 0.000 1.049 258 K CA 1.890 58.112 56.287 -0.108 0.000 0.933 258 K CB -0.630 31.882 32.500 0.021 0.000 0.714 258 K HN 0.007 nan 8.250 nan 0.000 0.438 259 D N 1.422 121.681 120.400 -0.235 0.000 2.149 259 D HA -0.187 4.454 4.640 0.003 0.000 0.198 259 D C 1.945 178.002 176.300 -0.406 0.000 0.990 259 D CA 0.564 54.412 54.000 -0.252 0.000 0.839 259 D CB -0.165 40.527 40.800 -0.179 0.000 0.948 259 D HN 0.120 nan 8.370 nan 0.000 0.460 260 L N 0.433 121.282 121.223 -0.624 0.000 2.042 260 L HA -0.164 4.178 4.340 0.003 0.000 0.210 260 L C 0.405 176.719 176.870 -0.927 0.000 1.076 260 L CA 1.496 55.812 54.840 -0.874 0.000 0.749 260 L CB -1.071 40.284 42.059 -1.173 0.000 0.893 260 L HN 0.191 nan 8.230 nan 0.000 0.432 261 D N -1.655 118.294 120.400 -0.751 0.000 2.718 261 D HA -0.258 4.383 4.640 0.003 0.000 0.242 261 D C 0.357 176.350 176.300 -0.512 0.000 1.123 261 D CA 0.225 53.918 54.000 -0.513 0.000 0.690 261 D CB -1.383 39.199 40.800 -0.363 0.000 1.059 261 D HN 0.130 nan 8.370 nan 0.000 0.429 262 F N 0.193 119.866 119.950 -0.462 0.000 2.769 262 F HA 0.185 4.714 4.527 0.003 0.000 0.304 262 F C 2.274 177.948 175.800 -0.210 0.000 1.158 262 F CA 0.508 58.298 58.000 -0.350 0.000 1.398 262 F CB -0.023 38.715 39.000 -0.437 0.000 1.094 262 F HN 0.297 nan 8.300 nan 0.000 0.553 263 Q N 0.706 120.487 119.800 -0.032 0.000 2.062 263 Q HA -0.116 4.226 4.340 0.003 0.000 0.196 263 Q C 1.983 177.979 176.000 -0.008 0.000 0.967 263 Q CA 1.491 57.299 55.803 0.008 0.000 0.832 263 Q CB 0.205 28.945 28.738 0.003 0.000 0.899 263 Q HN 0.430 nan 8.270 nan 0.000 0.442 264 R N -1.100 119.379 120.500 -0.036 0.000 2.254 264 R HA 0.190 4.532 4.340 0.003 0.000 0.193 264 R C 1.871 178.158 176.300 -0.022 0.000 0.929 264 R CA 0.214 56.297 56.100 -0.029 0.000 1.038 264 R CB 0.116 30.393 30.300 -0.038 0.000 1.009 264 R HN -0.029 nan 8.270 nan 0.000 0.512 265 K N 0.828 121.210 120.400 -0.030 0.000 2.137 265 K HA 0.168 4.490 4.320 0.003 0.000 0.202 265 K C 0.303 176.945 176.600 0.069 0.000 1.052 265 K CA 0.711 57.004 56.287 0.009 0.000 0.961 265 K CB 0.343 32.806 32.500 -0.061 0.000 0.741 265 K HN 0.058 nan 8.250 nan 0.000 0.452 266 L N 2.338 123.593 121.223 0.052 0.000 2.366 266 L HA 0.213 4.555 4.340 0.003 0.000 0.266 266 L C -1.915 174.786 176.870 -0.282 0.000 1.010 266 L CA -1.674 53.038 54.840 -0.214 0.000 0.879 266 L CB 1.655 43.482 42.059 -0.387 0.000 1.228 266 L HN -0.049 nan 8.230 nan 0.000 0.439 267 P HA -0.223 nan 4.420 nan 0.000 0.214 267 P C 1.366 178.648 177.300 -0.031 0.000 1.162 267 P CA 1.535 64.606 63.100 -0.048 0.000 0.879 267 P CB -0.016 31.719 31.700 0.058 0.000 0.786 268 Y N 0.077 120.456 120.300 0.132 0.000 2.421 268 Y HA 0.305 4.857 4.550 0.003 0.000 0.292 268 Y C 1.352 177.304 175.900 0.088 0.000 1.136 268 Y CA -0.341 57.830 58.100 0.118 0.000 1.255 268 Y CB -1.752 36.777 38.460 0.114 0.000 0.991 268 Y HN -0.125 nan 8.280 nan 0.000 0.552 269 A N 2.140 124.822 122.820 -0.230 0.000 2.466 269 A HA 0.317 4.639 4.320 0.003 0.000 0.238 269 A C 0.362 178.005 177.584 0.098 0.000 1.074 269 A CA -0.439 51.572 52.037 -0.044 0.000 0.774 269 A CB 0.193 19.069 19.000 -0.206 0.000 1.015 269 A HN 0.592 nan 8.150 nan 0.000 0.498 270 R N 0.056 120.647 120.500 0.152 0.000 2.719 270 R HA 0.520 4.861 4.340 0.003 0.000 0.233 270 R C -1.000 175.418 176.300 0.197 0.000 1.257 270 R CA -0.767 55.425 56.100 0.153 0.000 1.109 270 R CB 0.717 31.097 30.300 0.133 0.000 1.447 270 R HN 0.776 nan 8.270 nan 0.000 0.537 271 D N -0.039 120.446 120.400 0.141 0.000 2.620 271 D HA 0.239 4.881 4.640 0.003 0.000 0.252 271 D C -0.348 175.933 176.300 -0.032 0.000 1.207 271 D CA -0.288 53.771 54.000 0.097 0.000 0.884 271 D CB 1.200 42.110 40.800 0.183 0.000 1.262 271 D HN 0.420 nan 8.370 nan 0.000 0.552 272 R N 2.733 123.119 120.500 -0.189 0.000 2.519 272 R HA 0.108 4.449 4.340 0.003 0.000 0.375 272 R C 1.552 177.662 176.300 -0.317 0.000 0.926 272 R CA -0.114 55.860 56.100 -0.209 0.000 1.166 272 R CB 0.869 31.034 30.300 -0.226 0.000 1.626 272 R HN 0.237 nan 8.270 nan 0.000 0.529 273 V N 0.897 120.517 119.914 -0.490 0.000 2.363 273 V HA -0.338 3.784 4.120 0.003 0.000 0.254 273 V C 2.162 178.094 176.094 -0.271 0.000 1.074 273 V CA 2.240 64.254 62.300 -0.476 0.000 1.069 273 V CB -0.244 31.135 31.823 -0.740 0.000 0.659 273 V HN 0.098 nan 8.190 nan 0.000 0.455 274 V N -0.554 119.204 119.914 -0.260 0.000 2.244 274 V HA -0.227 3.894 4.120 0.003 0.000 0.244 274 V C 2.347 178.282 176.094 -0.265 0.000 1.042 274 V CA 2.122 64.223 62.300 -0.331 0.000 1.006 274 V CB -0.775 30.752 31.823 -0.493 0.000 0.641 274 V HN 0.524 nan 8.190 nan 0.000 0.446 275 E N 1.092 121.131 120.200 -0.268 0.000 2.118 275 E HA -0.146 4.205 4.350 0.003 0.000 0.195 275 E C 2.273 178.562 176.600 -0.518 0.000 0.992 275 E CA 1.463 57.647 56.400 -0.359 0.000 0.804 275 E CB -0.871 28.566 29.700 -0.437 0.000 0.741 275 E HN 0.592 nan 8.360 nan 0.000 0.458 276 G N 0.028 108.553 108.800 -0.460 0.000 2.446 276 G HA2 -0.344 3.618 3.960 0.003 0.000 0.217 276 G HA3 -0.344 3.618 3.960 0.003 0.000 0.217 276 G C 1.501 176.354 174.900 -0.077 0.000 1.168 276 G CA 1.034 45.955 45.100 -0.299 0.000 0.771 276 G HN 0.357 nan 8.290 nan 0.000 0.551 277 Y N 0.340 120.540 120.300 -0.168 0.000 2.274 277 Y HA -0.033 4.519 4.550 0.003 0.000 0.290 277 Y C 2.226 178.076 175.900 -0.084 0.000 1.145 277 Y CA 1.404 59.428 58.100 -0.128 0.000 1.203 277 Y CB -0.301 38.047 38.460 -0.188 0.000 0.984 277 Y HN 0.182 nan 8.280 nan 0.000 0.533 278 F N -0.651 119.170 119.950 -0.214 0.000 2.113 278 F HA -0.187 4.342 4.527 0.003 0.000 0.297 278 F C 1.698 177.468 175.800 -0.050 0.000 1.103 278 F CA 1.612 59.495 58.000 -0.194 0.000 1.248 278 F CB -0.667 38.246 39.000 -0.145 0.000 0.999 278 F HN 0.044 nan 8.300 nan 0.000 0.475 279 W N 1.258 122.516 121.300 -0.071 0.000 2.315 279 W HA -0.217 4.445 4.660 0.003 0.000 0.323 279 W C 2.456 178.800 176.519 -0.291 0.000 1.233 279 W CA 1.968 59.232 57.345 -0.136 0.000 1.267 279 W CB -1.657 27.817 29.460 0.024 0.000 1.160 279 W HN 0.257 nan 8.180 nan 0.000 0.474 280 I N -0.220 120.327 120.570 -0.038 0.000 2.928 280 I HA -0.060 4.112 4.170 0.003 0.000 0.266 280 I C 2.150 178.076 176.117 -0.319 0.000 1.234 280 I CA 1.851 63.035 61.300 -0.192 0.000 1.483 280 I CB -1.094 36.828 38.000 -0.131 0.000 1.097 280 I HN -0.094 nan 8.210 nan 0.000 0.455 281 S N 0.787 116.189 115.700 -0.496 0.000 2.447 281 S HA 0.055 4.526 4.470 0.003 0.000 0.233 281 S C 2.047 176.433 174.600 -0.356 0.000 1.006 281 S CA 0.571 58.443 58.200 -0.546 0.000 0.957 281 S CB -1.370 61.283 63.200 -0.912 0.000 0.773 281 S HN 0.567 nan 8.310 nan 0.000 0.507 282 G N 1.458 110.030 108.800 -0.380 0.000 2.403 282 G HA2 -0.047 3.915 3.960 0.003 0.000 0.216 282 G HA3 -0.047 3.915 3.960 0.003 0.000 0.216 282 G C 1.371 176.135 174.900 -0.227 0.000 1.154 282 G CA 0.749 45.678 45.100 -0.284 0.000 0.784 282 G HN 0.457 nan 8.290 nan 0.000 0.538 283 V N 0.160 119.876 119.914 -0.331 0.000 2.287 283 V HA -0.019 4.103 4.120 0.003 0.000 0.248 283 V C 0.740 176.524 176.094 -0.517 0.000 1.053 283 V CA 1.713 63.706 62.300 -0.513 0.000 1.027 283 V CB -0.882 30.491 31.823 -0.750 0.000 0.646 283 V HN 0.578 nan 8.190 nan 0.000 0.447 284 Y N -2.422 117.715 120.300 -0.270 0.000 2.480 284 Y HA 0.513 5.064 4.550 0.003 0.000 0.329 284 Y C -0.239 175.545 175.900 -0.193 0.000 1.127 284 Y CA -2.971 54.961 58.100 -0.281 0.000 1.037 284 Y CB -0.105 38.044 38.460 -0.518 0.000 1.320 284 Y HN 0.056 nan 8.280 nan 0.000 0.446 285 F N -1.071 118.887 119.950 0.013 0.000 2.717 285 F HA 0.552 5.081 4.527 0.003 0.000 0.297 285 F C 0.139 175.952 175.800 0.022 0.000 1.113 285 F CA -0.617 57.341 58.000 -0.070 0.000 1.319 285 F CB 0.058 38.980 39.000 -0.130 0.000 1.097 285 F HN 0.374 nan 8.300 nan 0.000 0.595 286 E N 2.766 122.465 120.200 -0.836 0.000 2.458 286 E HA 0.015 4.367 4.350 0.003 0.000 0.264 286 E C -1.648 174.744 176.600 -0.348 0.000 1.097 286 E CA -0.761 55.174 56.400 -0.776 0.000 0.973 286 E CB -0.069 29.147 29.700 -0.807 0.000 0.963 286 E HN 0.052 nan 8.360 nan 0.000 0.451 287 P HA -0.229 nan 4.420 nan 0.000 0.215 287 P C 1.000 178.145 177.300 -0.258 0.000 1.157 287 P CA 1.404 64.394 63.100 -0.183 0.000 0.863 287 P CB 0.013 31.663 31.700 -0.084 0.000 0.787 288 Q N -1.489 118.068 119.800 -0.405 0.000 2.443 288 Q HA -0.186 4.156 4.340 0.003 0.000 0.213 288 Q C 0.509 176.146 176.000 -0.606 0.000 0.982 288 Q CA 1.440 56.934 55.803 -0.515 0.000 0.894 288 Q CB -0.864 27.472 28.738 -0.670 0.000 0.947 288 Q HN 0.298 nan 8.270 nan 0.000 0.480 289 Y N 0.303 120.373 120.300 -0.382 0.000 2.571 289 Y HA 0.283 4.835 4.550 0.003 0.000 0.275 289 Y C 2.060 177.694 175.900 -0.443 0.000 1.179 289 Y CA -0.399 57.341 58.100 -0.600 0.000 1.242 289 Y CB 0.359 38.108 38.460 -1.185 0.000 1.126 289 Y HN 0.140 nan 8.280 nan 0.000 0.524 290 S N 0.362 115.970 115.700 -0.153 0.000 2.353 290 S HA -0.192 4.280 4.470 0.003 0.000 0.222 290 S C 2.172 176.736 174.600 -0.060 0.000 1.035 290 S CA 1.358 59.513 58.200 -0.074 0.000 1.025 290 S CB -0.310 62.849 63.200 -0.068 0.000 0.902 290 S HN 0.632 nan 8.310 nan 0.000 0.440 291 L N 0.792 121.972 121.223 -0.072 0.000 2.012 291 L HA -0.087 4.255 4.340 0.003 0.000 0.210 291 L C 2.518 179.362 176.870 -0.043 0.000 1.073 291 L CA 1.734 56.543 54.840 -0.051 0.000 0.748 291 L CB -1.199 40.837 42.059 -0.039 0.000 0.891 291 L HN 0.540 nan 8.230 nan 0.000 0.431 292 G N -0.619 108.142 108.800 -0.065 0.000 2.476 292 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 292 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 292 G C 1.645 176.592 174.900 0.079 0.000 1.164 292 G CA 0.740 45.834 45.100 -0.011 0.000 0.768 292 G HN 0.335 nan 8.290 nan 0.000 0.560 293 R N 0.154 120.681 120.500 0.045 0.000 2.073 293 R HA -0.020 4.322 4.340 0.003 0.000 0.234 293 R C 2.716 179.059 176.300 0.071 0.000 1.134 293 R CA 1.509 57.674 56.100 0.108 0.000 0.952 293 R CB -0.265 30.086 30.300 0.085 0.000 0.850 293 R HN 0.284 nan 8.270 nan 0.000 0.433 294 K N 0.127 120.546 120.400 0.033 0.000 2.057 294 K HA -0.118 4.204 4.320 0.003 0.000 0.207 294 K C 2.159 178.689 176.600 -0.117 0.000 1.049 294 K CA 1.584 57.851 56.287 -0.034 0.000 0.931 294 K CB -0.049 32.412 32.500 -0.065 0.000 0.714 294 K HN 0.114 nan 8.250 nan 0.000 0.440 295 M N 0.106 119.647 119.600 -0.098 0.000 2.086 295 M HA -0.179 4.303 4.480 0.003 0.000 0.261 295 M C 2.079 178.304 176.300 -0.126 0.000 1.067 295 M CA 1.191 56.409 55.300 -0.137 0.000 1.116 295 M CB -0.141 32.403 32.600 -0.094 0.000 1.348 295 M HN 0.108 nan 8.290 nan 0.000 0.407 296 L N -0.240 120.952 121.223 -0.053 0.000 2.156 296 L HA -0.097 4.245 4.340 0.003 0.000 0.208 296 L C 2.209 179.061 176.870 -0.029 0.000 1.095 296 L CA 1.835 56.648 54.840 -0.044 0.000 0.770 296 L CB -0.860 41.183 42.059 -0.026 0.000 0.914 296 L HN 0.232 nan 8.230 nan 0.000 0.439 297 T N -0.506 114.037 114.554 -0.018 0.000 2.746 297 T HA -0.178 4.174 4.350 0.003 0.000 0.267 297 T C 1.875 176.569 174.700 -0.009 0.000 1.039 297 T CA 1.527 63.639 62.100 0.021 0.000 1.142 297 T CB -0.078 68.852 68.868 0.103 0.000 0.866 297 T HN 0.340 nan 8.240 nan 0.000 0.444 298 K N 0.598 120.891 120.400 -0.177 0.000 2.032 298 K HA -0.060 4.262 4.320 0.003 0.000 0.209 298 K C 2.369 178.991 176.600 0.038 0.000 1.048 298 K CA 1.067 57.181 56.287 -0.288 0.000 0.927 298 K CB -0.614 31.483 32.500 -0.672 0.000 0.712 298 K HN 0.143 nan 8.250 nan 0.000 0.441 299 V N 2.140 122.032 119.914 -0.036 0.000 2.255 299 V HA -0.270 3.851 4.120 0.003 0.000 0.247 299 V C 2.252 178.443 176.094 0.162 0.000 1.051 299 V CA 1.720 64.040 62.300 0.033 0.000 1.018 299 V CB -0.348 31.442 31.823 -0.055 0.000 0.641 299 V HN 0.350 nan 8.190 nan 0.000 0.445 300 I N -0.203 120.448 120.570 0.136 0.000 2.361 300 I HA -0.229 3.942 4.170 0.003 0.000 0.251 300 I C 2.436 178.687 176.117 0.223 0.000 1.133 300 I CA 1.426 62.840 61.300 0.189 0.000 1.413 300 I CB -0.260 37.849 38.000 0.183 0.000 1.073 300 I HN 0.325 nan 8.210 nan 0.000 0.424 301 A N 0.521 123.479 122.820 0.231 0.000 1.873 301 A HA -0.208 4.114 4.320 0.003 0.000 0.215 301 A C 2.176 179.991 177.584 0.385 0.000 1.186 301 A CA 1.371 53.571 52.037 0.272 0.000 0.616 301 A CB -0.447 18.776 19.000 0.373 0.000 0.823 301 A HN 0.380 nan 8.150 nan 0.000 0.442 302 M N -0.219 119.641 119.600 0.433 0.000 2.159 302 M HA -0.053 4.429 4.480 0.003 0.000 0.263 302 M C 2.431 178.928 176.300 0.329 0.000 1.063 302 M CA 1.311 56.846 55.300 0.392 0.000 1.110 302 M CB -1.597 31.250 32.600 0.412 0.000 1.374 302 M HN 0.487 nan 8.290 nan 0.000 0.411 303 A N -0.499 122.516 122.820 0.325 0.000 1.902 303 A HA -0.114 4.208 4.320 0.003 0.000 0.217 303 A C 2.496 180.277 177.584 0.328 0.000 1.181 303 A CA 2.090 54.329 52.037 0.337 0.000 0.623 303 A CB -0.816 18.369 19.000 0.309 0.000 0.818 303 A HN 0.475 nan 8.150 nan 0.000 0.443 304 S N -0.013 115.858 115.700 0.285 0.000 2.368 304 S HA -0.120 4.352 4.470 0.003 0.000 0.225 304 S C 1.817 176.545 174.600 0.213 0.000 1.030 304 S CA 1.355 59.699 58.200 0.241 0.000 0.999 304 S CB -0.358 62.962 63.200 0.199 0.000 0.844 304 S HN 0.462 nan 8.310 nan 0.000 0.459 305 I N 1.471 122.172 120.570 0.218 0.000 2.179 305 I HA -0.114 4.058 4.170 0.003 0.000 0.242 305 I C 2.321 178.557 176.117 0.198 0.000 1.088 305 I CA 1.113 62.501 61.300 0.145 0.000 1.357 305 I CB -1.532 36.465 38.000 -0.005 0.000 1.051 305 I HN 0.152 nan 8.210 nan 0.000 0.409 306 V N 1.181 121.257 119.914 0.270 0.000 2.392 306 V HA -0.292 3.830 4.120 0.003 0.000 0.249 306 V C 2.341 178.650 176.094 0.359 0.000 1.059 306 V CA 2.195 64.734 62.300 0.399 0.000 1.051 306 V CB -0.756 31.350 31.823 0.473 0.000 0.658 306 V HN 0.366 nan 8.190 nan 0.000 0.455 307 D N 0.058 120.548 120.400 0.150 0.000 2.144 307 D HA -0.178 4.464 4.640 0.003 0.000 0.199 307 D C 1.767 178.031 176.300 -0.061 0.000 0.984 307 D CA 1.246 55.088 54.000 -0.263 0.000 0.834 307 D CB -0.143 40.532 40.800 -0.208 0.000 0.955 307 D HN 0.402 nan 8.370 nan 0.000 0.465 308 D N -0.871 119.580 120.400 0.085 0.000 2.144 308 D HA -0.088 4.554 4.640 0.003 0.000 0.200 308 D C 1.977 178.273 176.300 -0.006 0.000 0.978 308 D CA 1.150 55.219 54.000 0.116 0.000 0.833 308 D CB -0.527 40.422 40.800 0.249 0.000 0.961 308 D HN 0.248 nan 8.370 nan 0.000 0.470 309 T N 0.234 114.770 114.554 -0.030 0.000 2.684 309 T HA -0.201 4.150 4.350 0.003 0.000 0.267 309 T C 1.796 176.269 174.700 -0.377 0.000 1.036 309 T CA 1.048 62.900 62.100 -0.413 0.000 1.148 309 T CB -0.581 68.070 68.868 -0.361 0.000 0.863 309 T HN 0.235 nan 8.240 nan 0.000 0.436 310 Y N 1.537 121.744 120.300 -0.155 0.000 2.421 310 Y HA -0.049 4.503 4.550 0.003 0.000 0.292 310 Y C 1.928 177.761 175.900 -0.113 0.000 1.136 310 Y CA 0.725 58.762 58.100 -0.105 0.000 1.255 310 Y CB -0.131 38.273 38.460 -0.093 0.000 0.991 310 Y HN 0.212 nan 8.280 nan 0.000 0.552 311 D N -1.341 119.059 120.400 -0.000 0.000 2.369 311 D HA 0.034 4.676 4.640 0.003 0.000 0.211 311 D C 1.302 177.581 176.300 -0.035 0.000 1.077 311 D CA 0.390 54.394 54.000 0.006 0.000 0.842 311 D CB -0.067 40.752 40.800 0.031 0.000 0.947 311 D HN 0.257 nan 8.370 nan 0.000 0.509 312 S N 0.265 115.858 115.700 -0.179 0.000 2.397 312 S HA 0.051 4.522 4.470 0.003 0.000 0.261 312 S C 1.317 175.826 174.600 -0.152 0.000 1.187 312 S CA -0.450 57.612 58.200 -0.229 0.000 1.023 312 S CB -0.393 62.373 63.200 -0.723 0.000 1.103 312 S HN 0.240 nan 8.310 nan 0.000 0.474 313 Y N -0.062 120.140 120.300 -0.164 0.000 2.502 313 Y HA 0.627 5.179 4.550 0.003 0.000 0.295 313 Y C 0.739 176.564 175.900 -0.125 0.000 1.193 313 Y CA -0.765 57.262 58.100 -0.122 0.000 1.295 313 Y CB -1.140 37.243 38.460 -0.129 0.000 1.059 313 Y HN 0.630 nan 8.280 nan 0.000 0.514 314 A N 2.039 124.581 122.820 -0.463 0.000 2.546 314 A HA 0.276 4.598 4.320 0.003 0.000 0.243 314 A C 0.879 178.416 177.584 -0.079 0.000 1.063 314 A CA 0.422 52.294 52.037 -0.276 0.000 0.757 314 A CB -0.391 18.403 19.000 -0.343 0.000 0.991 314 A HN 0.584 nan 8.150 nan 0.000 0.503 315 T N 0.259 114.809 114.554 -0.006 0.000 2.874 315 T HA 0.292 4.644 4.350 0.003 0.000 0.281 315 T C 0.903 175.654 174.700 0.085 0.000 0.994 315 T CA 0.045 62.181 62.100 0.061 0.000 1.015 315 T CB 0.375 69.287 68.868 0.074 0.000 1.028 315 T HN 0.585 nan 8.240 nan 0.000 0.523 316 Y N 1.442 121.748 120.300 0.010 0.000 2.165 316 Y HA -0.098 4.454 4.550 0.003 0.000 0.286 316 Y C 2.263 178.169 175.900 0.009 0.000 1.155 316 Y CA 2.055 60.166 58.100 0.018 0.000 1.164 316 Y CB -0.550 37.931 38.460 0.034 0.000 0.978 316 Y HN 0.804 nan 8.280 nan 0.000 0.513 317 E N 0.075 120.276 120.200 0.001 0.000 2.268 317 E HA -0.145 4.207 4.350 0.003 0.000 0.195 317 E C 1.881 178.420 176.600 -0.102 0.000 0.995 317 E CA 1.441 57.791 56.400 -0.082 0.000 0.836 317 E CB -0.128 29.576 29.700 0.006 0.000 0.763 317 E HN 0.640 nan 8.360 nan 0.000 0.491 318 E N -0.316 119.838 120.200 -0.077 0.000 2.318 318 E HA 0.034 4.386 4.350 0.003 0.000 0.193 318 E C 1.704 178.208 176.600 -0.160 0.000 0.998 318 E CA 0.228 56.569 56.400 -0.098 0.000 0.859 318 E CB 0.152 29.823 29.700 -0.048 0.000 0.812 318 E HN 0.247 nan 8.360 nan 0.000 0.492 319 L N 0.768 121.887 121.223 -0.173 0.000 2.209 319 L HA -0.048 4.294 4.340 0.003 0.000 0.207 319 L C 2.524 179.321 176.870 -0.122 0.000 1.094 319 L CA 0.271 55.008 54.840 -0.172 0.000 0.790 319 L CB -0.330 41.659 42.059 -0.118 0.000 0.932 319 L HN 0.213 nan 8.230 nan 0.000 0.447 320 I N -1.070 119.347 120.570 -0.256 0.000 2.226 320 I HA -0.088 4.084 4.170 0.003 0.000 0.245 320 I C -0.758 175.293 176.117 -0.110 0.000 1.100 320 I CA 1.494 62.659 61.300 -0.225 0.000 1.374 320 I CB -1.933 35.857 38.000 -0.351 0.000 1.057 320 I HN 0.065 nan 8.210 nan 0.000 0.413 321 P HA -0.125 nan 4.420 nan 0.000 0.220 321 P C 1.622 178.893 177.300 -0.048 0.000 1.152 321 P CA 1.202 64.256 63.100 -0.077 0.000 0.812 321 P CB -0.322 31.327 31.700 -0.086 0.000 0.792 322 Y N 1.063 121.248 120.300 -0.192 0.000 2.145 322 Y HA -0.199 4.353 4.550 0.003 0.000 0.286 322 Y C 2.148 178.013 175.900 -0.059 0.000 1.145 322 Y CA 1.929 59.914 58.100 -0.191 0.000 1.148 322 Y CB -1.264 37.020 38.460 -0.293 0.000 0.981 322 Y HN -0.096 nan 8.280 nan 0.000 0.507 323 T N 0.490 115.034 114.554 -0.017 0.000 2.708 323 T HA -0.233 4.118 4.350 0.003 0.000 0.266 323 T C 1.904 176.590 174.700 -0.024 0.000 1.037 323 T CA 1.604 63.714 62.100 0.017 0.000 1.146 323 T CB -0.567 68.365 68.868 0.107 0.000 0.865 323 T HN 0.525 nan 8.240 nan 0.000 0.435 324 N N 0.911 119.591 118.700 -0.035 0.000 2.166 324 N HA -0.128 4.614 4.740 0.003 0.000 0.186 324 N C 2.105 177.598 175.510 -0.028 0.000 1.019 324 N CA 1.107 54.139 53.050 -0.030 0.000 0.856 324 N CB -0.148 38.314 38.487 -0.041 0.000 0.993 324 N HN 0.385 nan 8.380 nan 0.000 0.426 325 A N 1.414 124.186 122.820 -0.080 0.000 1.877 325 A HA -0.083 4.238 4.320 0.003 0.000 0.216 325 A C 2.195 179.840 177.584 0.102 0.000 1.186 325 A CA 0.892 52.861 52.037 -0.114 0.000 0.620 325 A CB -0.592 18.170 19.000 -0.396 0.000 0.822 325 A HN 0.336 nan 8.150 nan 0.000 0.443 326 I N -0.490 120.120 120.570 0.067 0.000 2.226 326 I HA -0.263 3.909 4.170 0.003 0.000 0.245 326 I C 2.516 178.770 176.117 0.229 0.000 1.100 326 I CA 1.579 62.949 61.300 0.118 0.000 1.374 326 I CB -0.422 37.564 38.000 -0.024 0.000 1.057 326 I HN 0.437 nan 8.210 nan 0.000 0.413 327 E N 0.621 120.894 120.200 0.120 0.000 2.031 327 E HA -0.236 4.115 4.350 0.003 0.000 0.193 327 E C 2.367 179.045 176.600 0.130 0.000 0.994 327 E CA 1.238 57.697 56.400 0.098 0.000 0.800 327 E CB -0.080 29.640 29.700 0.033 0.000 0.752 327 E HN 0.395 nan 8.360 nan 0.000 0.447 328 R N -0.397 120.176 120.500 0.122 0.000 2.081 328 R HA -0.116 4.226 4.340 0.003 0.000 0.235 328 R C 0.229 176.681 176.300 0.253 0.000 1.131 328 R CA 0.670 56.847 56.100 0.129 0.000 0.960 328 R CB -0.088 30.259 30.300 0.077 0.000 0.856 328 R HN 0.316 nan 8.270 nan 0.000 0.436 329 W N 1.960 123.297 121.300 0.062 0.000 4.599 329 W HA -0.234 4.428 4.660 0.003 0.000 0.437 329 W C -1.399 175.152 176.519 0.053 0.000 1.771 329 W CA 0.891 58.260 57.345 0.040 0.000 0.758 329 W CB -1.033 28.378 29.460 -0.082 0.000 2.910 329 W HN 0.246 nan 8.180 nan 0.000 0.944 330 D N 2.932 123.463 120.400 0.220 0.000 2.745 330 D HA 0.146 4.787 4.640 0.003 0.000 0.221 330 D C 0.991 177.403 176.300 0.187 0.000 1.237 330 D CA 0.056 54.160 54.000 0.173 0.000 0.781 330 D CB 0.364 41.250 40.800 0.142 0.000 1.575 330 D HN -0.045 nan 8.370 nan 0.000 0.482 331 I N 1.879 122.529 120.570 0.134 0.000 2.315 331 I HA -0.183 3.988 4.170 0.003 0.000 0.251 331 I C 2.023 178.192 176.117 0.087 0.000 1.125 331 I CA 1.174 62.554 61.300 0.133 0.000 1.392 331 I CB -0.548 37.500 38.000 0.080 0.000 1.065 331 I HN 0.303 nan 8.210 nan 0.000 0.424 332 K N 0.598 121.035 120.400 0.060 0.000 2.113 332 K HA -0.151 4.170 4.320 0.003 0.000 0.208 332 K C 2.032 178.621 176.600 -0.019 0.000 1.047 332 K CA 1.874 58.174 56.287 0.021 0.000 0.928 332 K CB -0.565 31.948 32.500 0.022 0.000 0.716 332 K HN 0.486 nan 8.250 nan 0.000 0.446 333 C N 0.696 119.977 119.300 -0.030 0.000 2.456 333 C HA 0.019 4.481 4.460 0.003 0.000 0.279 333 C C 2.290 177.091 174.990 -0.315 0.000 1.427 333 C CA -0.150 58.772 59.018 -0.159 0.000 1.778 333 C CB -0.785 26.851 27.740 -0.174 0.000 1.842 333 C HN 0.458 nan 8.230 nan 0.000 0.531 334 I N 1.172 121.603 120.570 -0.231 0.000 2.700 334 I HA -0.175 3.997 4.170 0.003 0.000 0.261 334 I C 1.331 177.355 176.117 -0.156 0.000 1.219 334 I CA 1.455 62.616 61.300 -0.232 0.000 1.463 334 I CB -0.195 37.806 38.000 0.001 0.000 1.092 334 I HN 0.368 nan 8.210 nan 0.000 0.452 335 D N 0.436 120.767 120.400 -0.115 0.000 2.349 335 D HA -0.014 4.628 4.640 0.003 0.000 0.214 335 D C 1.267 177.512 176.300 -0.091 0.000 1.063 335 D CA 0.341 54.293 54.000 -0.080 0.000 0.847 335 D CB 0.262 41.033 40.800 -0.047 0.000 0.933 335 D HN 0.454 nan 8.370 nan 0.000 0.513 336 E N 0.522 120.644 120.200 -0.131 0.000 2.476 336 E HA 0.120 4.472 4.350 0.003 0.000 0.199 336 E C 1.271 177.793 176.600 -0.130 0.000 1.021 336 E CA -0.014 56.316 56.400 -0.117 0.000 0.907 336 E CB 1.130 30.758 29.700 -0.119 0.000 0.974 336 E HN 0.446 nan 8.360 nan 0.000 0.489 337 I N -1.330 119.142 120.570 -0.163 0.000 2.707 337 I HA 0.525 4.697 4.170 0.003 0.000 0.309 337 I C -2.526 173.500 176.117 -0.151 0.000 1.001 337 I CA -2.857 58.344 61.300 -0.164 0.000 1.129 337 I CB 1.009 38.892 38.000 -0.194 0.000 1.308 337 I HN -0.379 nan 8.210 nan 0.000 0.466 338 P HA -0.026 nan 4.420 nan 0.000 0.269 338 P C 0.264 177.472 177.300 -0.153 0.000 1.205 338 P CA 0.210 63.225 63.100 -0.142 0.000 0.780 338 P CB 0.601 32.181 31.700 -0.200 0.000 0.858 339 E N 1.346 121.541 120.200 -0.009 0.000 2.077 339 E HA -0.214 4.138 4.350 0.003 0.000 0.193 339 E C 1.518 178.140 176.600 0.038 0.000 0.989 339 E CA 1.537 57.952 56.400 0.025 0.000 0.800 339 E CB -0.827 28.922 29.700 0.082 0.000 0.746 339 E HN 0.627 nan 8.360 nan 0.000 0.452 340 Y N -1.475 118.835 120.300 0.017 0.000 2.578 340 Y HA 0.210 4.762 4.550 0.003 0.000 0.297 340 Y C 1.550 177.470 175.900 0.033 0.000 1.176 340 Y CA 0.396 58.531 58.100 0.058 0.000 1.315 340 Y CB -0.304 38.233 38.460 0.128 0.000 1.031 340 Y HN -0.018 nan 8.280 nan 0.000 0.524 341 M N -0.042 119.219 119.600 -0.565 0.000 2.514 341 M HA 0.078 4.560 4.480 0.003 0.000 0.258 341 M C 1.751 177.988 176.300 -0.105 0.000 1.159 341 M CA 0.488 55.476 55.300 -0.520 0.000 1.116 341 M CB 0.205 32.294 32.600 -0.851 0.000 1.333 341 M HN 0.092 nan 8.290 nan 0.000 0.487 342 K N 0.690 121.057 120.400 -0.055 0.000 2.063 342 K HA -0.145 4.177 4.320 0.003 0.000 0.208 342 K C -0.923 175.760 176.600 0.138 0.000 1.048 342 K CA 1.349 57.665 56.287 0.049 0.000 0.928 342 K CB -1.383 31.126 32.500 0.014 0.000 0.713 342 K HN 0.223 nan 8.250 nan 0.000 0.442 343 P HA -0.169 nan 4.420 nan 0.000 0.216 343 P C 1.524 179.045 177.300 0.369 0.000 1.153 343 P CA 1.702 64.940 63.100 0.231 0.000 0.848 343 P CB -0.022 31.862 31.700 0.307 0.000 0.787 344 S N -1.843 114.033 115.700 0.293 0.000 2.368 344 S HA -0.226 4.246 4.470 0.003 0.000 0.224 344 S C 2.126 176.867 174.600 0.235 0.000 1.029 344 S CA 0.831 59.154 58.200 0.204 0.000 0.988 344 S CB -1.857 61.392 63.200 0.081 0.000 0.838 344 S HN 0.065 nan 8.310 nan 0.000 0.462 345 Y N 3.434 123.808 120.300 0.123 0.000 2.145 345 Y HA -0.167 4.384 4.550 0.003 0.000 0.286 345 Y C 2.513 178.393 175.900 -0.034 0.000 1.145 345 Y CA 2.164 60.271 58.100 0.012 0.000 1.148 345 Y CB -0.529 37.934 38.460 0.005 0.000 0.981 345 Y HN 0.367 nan 8.280 nan 0.000 0.507 346 K N 0.696 121.191 120.400 0.158 0.000 2.020 346 K HA -0.222 4.099 4.320 0.003 0.000 0.212 346 K C 2.095 178.715 176.600 0.033 0.000 1.050 346 K CA 2.086 58.416 56.287 0.072 0.000 0.929 346 K CB -0.970 31.588 32.500 0.096 0.000 0.714 346 K HN 0.277 nan 8.250 nan 0.000 0.443 347 A N 0.747 123.638 122.820 0.119 0.000 1.902 347 A HA -0.086 4.236 4.320 0.003 0.000 0.217 347 A C 2.204 179.892 177.584 0.173 0.000 1.181 347 A CA 1.583 53.726 52.037 0.177 0.000 0.623 347 A CB -0.842 18.346 19.000 0.315 0.000 0.818 347 A HN 0.409 nan 8.150 nan 0.000 0.443 348 L N 0.125 121.394 121.223 0.076 0.000 1.990 348 L HA -0.186 4.155 4.340 0.003 0.000 0.213 348 L C 2.380 179.258 176.870 0.013 0.000 1.072 348 L CA 1.928 56.791 54.840 0.037 0.000 0.755 348 L CB -0.549 41.374 42.059 -0.227 0.000 0.889 348 L HN 0.437 nan 8.230 nan 0.000 0.432 349 L N -0.925 120.109 121.223 -0.316 0.000 2.079 349 L HA -0.229 4.113 4.340 0.003 0.000 0.210 349 L C 2.273 179.216 176.870 0.121 0.000 1.081 349 L CA 1.414 56.130 54.840 -0.207 0.000 0.752 349 L CB -1.045 40.782 42.059 -0.386 0.000 0.896 349 L HN 0.329 nan 8.230 nan 0.000 0.433 350 D N -0.012 120.452 120.400 0.107 0.000 2.097 350 D HA -0.136 4.506 4.640 0.003 0.000 0.195 350 D C 2.367 178.787 176.300 0.201 0.000 0.989 350 D CA 1.023 55.115 54.000 0.153 0.000 0.827 350 D CB -0.240 40.649 40.800 0.148 0.000 0.966 350 D HN 0.059 nan 8.370 nan 0.000 0.456 351 V N 0.401 120.464 119.914 0.249 0.000 2.282 351 V HA -0.291 3.831 4.120 0.003 0.000 0.249 351 V C 2.099 178.227 176.094 0.056 0.000 1.057 351 V CA 1.625 64.019 62.300 0.156 0.000 1.032 351 V CB -0.737 31.178 31.823 0.154 0.000 0.645 351 V HN 0.253 nan 8.190 nan 0.000 0.447 352 Y N -0.231 120.177 120.300 0.180 0.000 2.337 352 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 352 Y C 2.543 178.510 175.900 0.112 0.000 1.123 352 Y CA 1.378 59.576 58.100 0.162 0.000 1.201 352 Y CB -0.160 38.470 38.460 0.283 0.000 1.011 352 Y HN 0.231 nan 8.280 nan 0.000 0.545 353 E N 0.844 121.206 120.200 0.270 0.000 2.077 353 E HA -0.230 4.121 4.350 0.003 0.000 0.193 353 E C 2.058 178.716 176.600 0.097 0.000 0.989 353 E CA 1.449 57.948 56.400 0.165 0.000 0.800 353 E CB -0.126 29.662 29.700 0.146 0.000 0.746 353 E HN 0.490 nan 8.360 nan 0.000 0.452 354 E N -0.484 119.765 120.200 0.081 0.000 2.118 354 E HA -0.231 4.121 4.350 0.003 0.000 0.195 354 E C 1.995 178.595 176.600 0.000 0.000 0.992 354 E CA 1.314 57.734 56.400 0.033 0.000 0.804 354 E CB -0.088 29.622 29.700 0.016 0.000 0.741 354 E HN 0.332 nan 8.360 nan 0.000 0.458 355 M N 0.008 119.600 119.600 -0.012 0.000 2.067 355 M HA -0.185 4.296 4.480 0.003 0.000 0.260 355 M C 2.385 178.677 176.300 -0.013 0.000 1.069 355 M CA 1.248 56.524 55.300 -0.039 0.000 1.117 355 M CB -0.219 32.336 32.600 -0.075 0.000 1.334 355 M HN 0.056 nan 8.290 nan 0.000 0.407 356 V N 0.240 120.163 119.914 0.014 0.000 2.278 356 V HA -0.326 3.796 4.120 0.003 0.000 0.251 356 V C 2.323 178.418 176.094 0.002 0.000 1.062 356 V CA 2.010 64.314 62.300 0.007 0.000 1.038 356 V CB -0.855 30.986 31.823 0.028 0.000 0.646 356 V HN 0.454 nan 8.190 nan 0.000 0.447 357 Q N -0.442 119.364 119.800 0.010 0.000 2.020 357 Q HA -0.087 4.255 4.340 0.003 0.000 0.202 357 Q C 2.137 178.132 176.000 -0.008 0.000 0.982 357 Q CA 1.581 57.386 55.803 0.003 0.000 0.838 357 Q CB -0.629 28.115 28.738 0.011 0.000 0.899 357 Q HN 0.563 nan 8.270 nan 0.000 0.423 358 L N -0.605 120.610 121.223 -0.012 0.000 2.351 358 L HA -0.175 4.167 4.340 0.003 0.000 0.220 358 L C 1.345 178.210 176.870 -0.008 0.000 1.127 358 L CA 0.606 55.436 54.840 -0.017 0.000 0.786 358 L CB 0.028 42.069 42.059 -0.030 0.000 0.914 358 L HN 0.104 nan 8.230 nan 0.000 0.443 359 V N -2.059 117.850 119.914 -0.008 0.000 3.612 359 V HA 0.158 4.280 4.120 0.003 0.000 0.268 359 V C 2.109 178.207 176.094 0.007 0.000 1.365 359 V CA 0.816 63.120 62.300 0.006 0.000 1.044 359 V CB 0.826 32.637 31.823 -0.020 0.000 0.820 359 V HN 0.329 nan 8.190 nan 0.000 0.444 360 A N 0.200 123.014 122.820 -0.010 0.000 2.024 360 A HA -0.277 4.045 4.320 0.003 0.000 0.220 360 A C 2.033 179.590 177.584 -0.045 0.000 1.164 360 A CA 2.079 54.108 52.037 -0.012 0.000 0.643 360 A CB -0.412 18.581 19.000 -0.013 0.000 0.806 360 A HN 0.653 nan 8.150 nan 0.000 0.451 361 E N -0.774 119.368 120.200 -0.097 0.000 2.147 361 E HA -0.276 4.075 4.350 0.003 0.000 0.199 361 E C 0.768 177.125 176.600 -0.404 0.000 1.005 361 E CA 1.784 58.028 56.400 -0.261 0.000 0.810 361 E CB -0.151 29.352 29.700 -0.329 0.000 0.736 361 E HN 0.870 nan 8.360 nan 0.000 0.460 362 H N -2.362 116.717 119.070 0.014 0.000 2.662 362 H HA 0.318 4.876 4.556 0.003 0.000 0.268 362 H C 0.409 175.766 175.328 0.049 0.000 1.152 362 H CA 0.202 56.266 56.048 0.027 0.000 1.072 362 H CB 1.554 31.332 29.762 0.026 0.000 1.660 362 H HN 0.282 nan 8.280 nan 0.000 0.584 363 G N 1.830 110.695 108.800 0.109 0.000 2.221 363 G HA2 -0.351 3.611 3.960 0.003 0.000 0.265 363 G HA3 -0.351 3.611 3.960 0.003 0.000 0.265 363 G C 0.807 175.807 174.900 0.167 0.000 1.041 363 G CA 0.076 45.245 45.100 0.115 0.000 0.807 363 G HN 0.487 nan 8.290 nan 0.000 0.502 364 R N -0.814 119.744 120.500 0.096 0.000 2.515 364 R HA 0.176 4.518 4.340 0.003 0.000 0.294 364 R C 1.900 178.057 176.300 -0.239 0.000 1.021 364 R CA 0.208 56.282 56.100 -0.043 0.000 1.081 364 R CB 0.112 30.382 30.300 -0.049 0.000 1.263 364 R HN 0.453 nan 8.270 nan 0.000 0.557 365 Q N 0.409 120.173 119.800 -0.060 0.000 2.197 365 Q HA -0.222 4.120 4.340 0.003 0.000 0.207 365 Q C 1.510 177.436 176.000 -0.123 0.000 0.984 365 Q CA 1.938 57.699 55.803 -0.071 0.000 0.869 365 Q CB -0.552 28.188 28.738 0.003 0.000 0.906 365 Q HN 0.622 nan 8.270 nan 0.000 0.426 366 Y N -0.092 120.191 120.300 -0.029 0.000 2.241 366 Y HA -0.192 4.359 4.550 0.003 0.000 0.286 366 Y C 1.627 177.468 175.900 -0.098 0.000 1.166 366 Y CA 1.142 59.218 58.100 -0.040 0.000 1.203 366 Y CB -0.488 37.982 38.460 0.017 0.000 0.977 366 Y HN -0.057 nan 8.280 nan 0.000 0.529 367 R N 0.575 120.523 120.500 -0.921 0.000 2.096 367 R HA -0.077 4.264 4.340 0.003 0.000 0.235 367 R C 2.178 178.211 176.300 -0.444 0.000 1.127 367 R CA 1.525 57.066 56.100 -0.932 0.000 0.968 367 R CB -0.631 29.219 30.300 -0.749 0.000 0.861 367 R HN 0.369 nan 8.270 nan 0.000 0.440 368 V N 1.115 120.880 119.914 -0.247 0.000 2.515 368 V HA -0.198 3.923 4.120 0.003 0.000 0.250 368 V C 2.183 178.205 176.094 -0.120 0.000 1.058 368 V CA 1.809 64.051 62.300 -0.097 0.000 1.064 368 V CB -0.420 31.381 31.823 -0.036 0.000 0.675 368 V HN 0.242 nan 8.190 nan 0.000 0.461 369 E N -0.085 119.998 120.200 -0.195 0.000 2.085 369 E HA -0.221 4.131 4.350 0.003 0.000 0.194 369 E C 1.980 178.381 176.600 -0.331 0.000 0.994 369 E CA 1.765 57.986 56.400 -0.298 0.000 0.801 369 E CB -0.395 29.110 29.700 -0.325 0.000 0.743 369 E HN 0.703 nan 8.360 nan 0.000 0.453 370 Y N -0.169 119.990 120.300 -0.235 0.000 2.145 370 Y HA -0.130 4.422 4.550 0.003 0.000 0.286 370 Y C 2.323 178.184 175.900 -0.066 0.000 1.145 370 Y CA 1.182 59.199 58.100 -0.138 0.000 1.148 370 Y CB -0.607 37.757 38.460 -0.160 0.000 0.981 370 Y HN 0.155 nan 8.280 nan 0.000 0.507 371 A N 0.330 123.213 122.820 0.105 0.000 1.908 371 A HA -0.261 4.061 4.320 0.003 0.000 0.218 371 A C 2.245 179.853 177.584 0.040 0.000 1.181 371 A CA 2.013 54.137 52.037 0.145 0.000 0.627 371 A CB -0.686 18.435 19.000 0.202 0.000 0.818 371 A HN 0.446 nan 8.150 nan 0.000 0.445 372 K N -0.391 119.886 120.400 -0.204 0.000 2.026 372 K HA -0.216 4.106 4.320 0.003 0.000 0.208 372 K C 1.648 177.910 176.600 -0.563 0.000 1.048 372 K CA 1.677 57.521 56.287 -0.738 0.000 0.929 372 K CB -0.319 31.524 32.500 -1.096 0.000 0.713 372 K HN 0.412 nan 8.250 nan 0.000 0.439 373 N N 1.058 119.535 118.700 -0.371 0.000 2.104 373 N HA -0.176 4.565 4.740 0.003 0.000 0.190 373 N C 1.727 177.148 175.510 -0.148 0.000 1.024 373 N CA 1.503 54.405 53.050 -0.247 0.000 0.853 373 N CB -0.510 37.862 38.487 -0.190 0.000 1.008 373 N HN 0.356 nan 8.380 nan 0.000 0.424 374 A N 0.862 123.631 122.820 -0.086 0.000 1.902 374 A HA -0.123 4.199 4.320 0.003 0.000 0.217 374 A C 2.272 179.816 177.584 -0.067 0.000 1.181 374 A CA 1.657 53.666 52.037 -0.048 0.000 0.623 374 A CB -0.495 18.510 19.000 0.009 0.000 0.818 374 A HN 0.239 nan 8.150 nan 0.000 0.443 375 M N 0.185 119.751 119.600 -0.056 0.000 2.117 375 M HA -0.031 4.450 4.480 0.003 0.000 0.262 375 M C 1.772 178.056 176.300 -0.028 0.000 1.065 375 M CA 1.532 56.831 55.300 -0.002 0.000 1.114 375 M CB -0.651 31.994 32.600 0.075 0.000 1.361 375 M HN 0.391 nan 8.290 nan 0.000 0.408 376 I N -0.568 119.966 120.570 -0.061 0.000 2.208 376 I HA -0.307 3.865 4.170 0.003 0.000 0.245 376 I C 2.500 178.563 176.117 -0.091 0.000 1.097 376 I CA 1.390 62.670 61.300 -0.033 0.000 1.363 376 I CB -0.542 37.421 38.000 -0.062 0.000 1.051 376 I HN 0.308 nan 8.210 nan 0.000 0.413 377 R N 1.479 121.908 120.500 -0.118 0.000 2.081 377 R HA -0.140 4.202 4.340 0.003 0.000 0.235 377 R C 2.172 178.340 176.300 -0.220 0.000 1.131 377 R CA 1.540 57.554 56.100 -0.143 0.000 0.960 377 R CB -0.798 29.427 30.300 -0.125 0.000 0.856 377 R HN 0.321 nan 8.270 nan 0.000 0.436 378 L N -0.337 120.729 121.223 -0.262 0.000 1.989 378 L HA -0.153 4.189 4.340 0.003 0.000 0.211 378 L C 2.172 178.600 176.870 -0.736 0.000 1.071 378 L CA 1.814 56.362 54.840 -0.486 0.000 0.749 378 L CB -0.674 41.137 42.059 -0.414 0.000 0.890 378 L HN 0.429 nan 8.230 nan 0.000 0.431 379 A N -0.823 121.738 122.820 -0.433 0.000 1.940 379 A HA -0.286 4.035 4.320 0.003 0.000 0.219 379 A C 2.053 179.471 177.584 -0.277 0.000 1.176 379 A CA 1.746 53.603 52.037 -0.300 0.000 0.631 379 A CB -0.515 18.483 19.000 -0.004 0.000 0.814 379 A HN 0.595 nan 8.150 nan 0.000 0.446 380 Q N -0.022 119.656 119.800 -0.203 0.000 2.124 380 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 380 Q C 2.483 178.364 176.000 -0.199 0.000 0.977 380 Q CA 1.998 57.713 55.803 -0.147 0.000 0.850 380 Q CB -0.268 28.398 28.738 -0.119 0.000 0.901 380 Q HN 0.883 nan 8.270 nan 0.000 0.429 381 S N -0.557 114.970 115.700 -0.287 0.000 2.387 381 S HA -0.140 4.332 4.470 0.003 0.000 0.226 381 S C 1.747 176.203 174.600 -0.240 0.000 1.026 381 S CA 0.595 58.626 58.200 -0.282 0.000 0.972 381 S CB -0.447 62.575 63.200 -0.297 0.000 0.814 381 S HN 0.297 nan 8.310 nan 0.000 0.477 382 Y N 1.834 121.893 120.300 -0.403 0.000 2.165 382 Y HA 0.039 4.591 4.550 0.003 0.000 0.286 382 Y C 2.510 178.144 175.900 -0.443 0.000 1.155 382 Y CA 0.068 57.812 58.100 -0.592 0.000 1.164 382 Y CB -0.933 36.755 38.460 -1.286 0.000 0.978 382 Y HN 0.267 nan 8.280 nan 0.000 0.513 383 L N -0.713 120.428 121.223 -0.137 0.000 2.046 383 L HA -0.177 4.165 4.340 0.003 0.000 0.208 383 L C 2.160 179.064 176.870 0.058 0.000 1.077 383 L CA 1.503 56.447 54.840 0.173 0.000 0.747 383 L CB -0.698 41.470 42.059 0.182 0.000 0.896 383 L HN 0.097 nan 8.230 nan 0.000 0.432 384 V N 0.075 119.893 119.914 -0.159 0.000 2.358 384 V HA -0.275 3.847 4.120 0.003 0.000 0.246 384 V C 2.543 178.218 176.094 -0.699 0.000 1.047 384 V CA 1.897 63.937 62.300 -0.433 0.000 1.035 384 V CB -0.474 31.012 31.823 -0.562 0.000 0.658 384 V HN 0.499 nan 8.190 nan 0.000 0.452 385 E N 0.118 120.027 120.200 -0.485 0.000 2.077 385 E HA -0.239 4.113 4.350 0.003 0.000 0.193 385 E C 2.262 178.839 176.600 -0.038 0.000 0.989 385 E CA 1.364 57.593 56.400 -0.286 0.000 0.800 385 E CB -0.209 29.447 29.700 -0.074 0.000 0.746 385 E HN 0.569 nan 8.360 nan 0.000 0.452 386 A N 1.592 124.434 122.820 0.036 0.000 1.883 386 A HA -0.259 4.063 4.320 0.003 0.000 0.217 386 A C 2.111 179.758 177.584 0.105 0.000 1.186 386 A CA 1.913 54.038 52.037 0.147 0.000 0.624 386 A CB -0.574 18.600 19.000 0.291 0.000 0.822 386 A HN 0.214 nan 8.150 nan 0.000 0.444 387 K N -1.469 118.937 120.400 0.010 0.000 2.074 387 K HA -0.222 4.099 4.320 0.003 0.000 0.209 387 K C 1.837 178.456 176.600 0.031 0.000 1.048 387 K CA 1.823 57.988 56.287 -0.202 0.000 0.926 387 K CB -0.278 31.993 32.500 -0.382 0.000 0.713 387 K HN 0.645 nan 8.250 nan 0.000 0.444 388 W N 0.928 122.224 121.300 -0.007 0.000 2.358 388 W HA -0.144 4.518 4.660 0.003 0.000 0.303 388 W C 2.643 179.229 176.519 0.112 0.000 1.208 388 W CA 1.820 59.222 57.345 0.095 0.000 1.274 388 W CB -1.477 28.098 29.460 0.193 0.000 1.138 388 W HN 0.344 nan 8.180 nan 0.000 0.515 389 T N -1.353 113.394 114.554 0.322 0.000 2.770 389 T HA -0.133 4.218 4.350 0.003 0.000 0.263 389 T C 2.091 176.880 174.700 0.148 0.000 1.039 389 T CA 1.377 63.607 62.100 0.217 0.000 1.142 389 T CB -0.713 68.266 68.868 0.185 0.000 0.868 389 T HN 0.080 nan 8.240 nan 0.000 0.435 390 L N 0.465 121.759 121.223 0.117 0.000 2.093 390 L HA 0.047 4.388 4.340 0.003 0.000 0.208 390 L C 2.801 179.705 176.870 0.057 0.000 1.085 390 L CA 1.302 56.189 54.840 0.079 0.000 0.755 390 L CB -0.445 41.659 42.059 0.075 0.000 0.904 390 L HN 0.351 nan 8.230 nan 0.000 0.435 391 Q N -0.401 119.426 119.800 0.046 0.000 2.280 391 Q HA 0.073 4.415 4.340 0.003 0.000 0.201 391 Q C -0.346 175.722 176.000 0.114 0.000 0.890 391 Q CA -0.222 55.608 55.803 0.044 0.000 0.947 391 Q CB 0.219 28.940 28.738 -0.028 0.000 1.081 391 Q HN 0.382 nan 8.270 nan 0.000 0.502 392 N N 1.018 119.801 118.700 0.137 0.000 2.584 392 N HA -0.264 4.478 4.740 0.003 0.000 0.291 392 N C -1.547 174.057 175.510 0.158 0.000 1.203 392 N CA 0.159 53.288 53.050 0.132 0.000 0.735 392 N CB -0.418 38.116 38.487 0.078 0.000 0.936 392 N HN 0.370 nan 8.380 nan 0.000 0.549 393 Y N 1.525 121.842 120.300 0.028 0.000 2.477 393 Y HA 0.582 5.134 4.550 0.003 0.000 0.347 393 Y C -0.960 174.835 175.900 -0.176 0.000 0.981 393 Y CA -1.213 56.850 58.100 -0.062 0.000 1.033 393 Y CB 1.255 39.693 38.460 -0.037 0.000 1.245 393 Y HN 0.075 nan 8.280 nan 0.000 0.455 394 K N 7.869 127.759 120.400 -0.849 0.000 2.389 394 K HA 0.454 4.776 4.320 0.003 0.000 0.261 394 K C -2.377 173.651 176.600 -0.954 0.000 1.014 394 K CA -2.670 53.218 56.287 -0.665 0.000 0.920 394 K CB 1.317 33.581 32.500 -0.394 0.000 1.149 394 K HN 0.432 nan 8.250 nan 0.000 0.444 395 P HA -0.048 nan 4.420 nan 0.000 0.201 395 P C -0.833 176.333 177.300 -0.224 0.000 0.995 395 P CA 0.261 63.087 63.100 -0.458 0.000 0.866 395 P CB 0.210 31.599 31.700 -0.518 0.000 0.652 396 S N -4.899 110.761 115.700 -0.067 0.000 2.843 396 S HA 0.018 4.490 4.470 0.003 0.000 0.275 396 S C 0.126 174.860 174.600 0.224 0.000 0.814 396 S CA -0.686 57.540 58.200 0.042 0.000 0.912 396 S CB -1.314 61.909 63.200 0.040 0.000 1.150 396 S HN 0.097 nan 8.310 nan 0.000 0.502 397 F N 2.290 122.304 119.950 0.106 0.000 2.134 397 F HA -0.073 4.456 4.527 0.003 0.000 0.299 397 F C 2.429 178.409 175.800 0.300 0.000 1.097 397 F CA 2.169 60.314 58.000 0.242 0.000 1.264 397 F CB -0.012 39.167 39.000 0.297 0.000 1.001 397 F HN 0.923 nan 8.300 nan 0.000 0.479 398 E N -0.035 120.275 120.200 0.184 0.000 2.028 398 E HA -0.286 4.066 4.350 0.003 0.000 0.191 398 E C 2.003 178.658 176.600 0.092 0.000 0.988 398 E CA 1.330 57.773 56.400 0.071 0.000 0.799 398 E CB -0.955 28.802 29.700 0.095 0.000 0.755 398 E HN 0.550 nan 8.360 nan 0.000 0.447 399 E N 0.235 120.524 120.200 0.149 0.000 2.147 399 E HA -0.241 4.111 4.350 0.003 0.000 0.199 399 E C 1.777 178.564 176.600 0.313 0.000 1.005 399 E CA 1.506 58.030 56.400 0.206 0.000 0.810 399 E CB -0.219 29.593 29.700 0.187 0.000 0.736 399 E HN 0.433 nan 8.360 nan 0.000 0.460 400 F N 0.760 120.774 119.950 0.107 0.000 2.187 400 F HA 0.038 4.567 4.527 0.003 0.000 0.295 400 F C 2.151 178.001 175.800 0.083 0.000 1.091 400 F CA 1.131 59.234 58.000 0.172 0.000 1.308 400 F CB -0.047 39.016 39.000 0.106 0.000 1.030 400 F HN -0.204 nan 8.300 nan 0.000 0.487 401 K N 0.429 120.737 120.400 -0.153 0.000 2.057 401 K HA -0.112 4.209 4.320 0.003 0.000 0.207 401 K C 2.254 178.720 176.600 -0.223 0.000 1.049 401 K CA 1.108 57.199 56.287 -0.327 0.000 0.931 401 K CB -0.445 31.857 32.500 -0.330 0.000 0.714 401 K HN 0.362 nan 8.250 nan 0.000 0.440 402 A N 0.864 123.627 122.820 -0.095 0.000 1.978 402 A HA -0.195 4.127 4.320 0.003 0.000 0.220 402 A C 1.504 179.042 177.584 -0.076 0.000 1.170 402 A CA 2.040 54.044 52.037 -0.055 0.000 0.636 402 A CB -0.411 18.600 19.000 0.017 0.000 0.810 402 A HN 0.411 nan 8.150 nan 0.000 0.448 403 N N -1.520 117.142 118.700 -0.064 0.000 2.463 403 N HA 0.274 5.016 4.740 0.003 0.000 0.183 403 N C 1.675 177.051 175.510 -0.223 0.000 1.064 403 N CA 0.692 53.667 53.050 -0.125 0.000 0.879 403 N CB 0.008 38.431 38.487 -0.106 0.000 1.148 403 N HN 0.353 nan 8.380 nan 0.000 0.451 404 A N 0.704 123.320 122.820 -0.339 0.000 1.970 404 A HA 0.076 4.398 4.320 0.003 0.000 0.216 404 A C 1.940 179.348 177.584 -0.293 0.000 1.170 404 A CA 0.700 52.490 52.037 -0.411 0.000 0.645 404 A CB -0.551 17.860 19.000 -0.981 0.000 0.816 404 A HN 0.143 nan 8.150 nan 0.000 0.447 405 L N -0.417 120.637 121.223 -0.281 0.000 2.046 405 L HA -0.119 4.223 4.340 0.003 0.000 0.208 405 L C -0.521 176.244 176.870 -0.174 0.000 1.077 405 L CA 1.388 56.112 54.840 -0.193 0.000 0.747 405 L CB -1.360 40.593 42.059 -0.175 0.000 0.896 405 L HN 0.235 nan 8.230 nan 0.000 0.432 406 P HA -0.159 nan 4.420 nan 0.000 0.220 406 P C 1.600 178.785 177.300 -0.191 0.000 1.148 406 P CA 1.592 64.586 63.100 -0.177 0.000 0.803 406 P CB -0.241 31.348 31.700 -0.186 0.000 0.782 407 T N -4.503 109.948 114.554 -0.171 0.000 3.051 407 T HA -0.128 4.224 4.350 0.003 0.000 0.269 407 T C 1.841 176.521 174.700 -0.034 0.000 1.127 407 T CA 0.688 62.722 62.100 -0.110 0.000 1.107 407 T CB -1.598 67.281 68.868 0.018 0.000 0.898 407 T HN 0.064 nan 8.240 nan 0.000 0.517 408 c N 0.741 119.278 118.600 -0.105 0.000 2.448 408 c HA 0.406 4.978 4.570 0.003 0.000 0.280 408 c C 2.488 176.522 174.090 -0.093 0.000 1.398 408 c CA 0.567 56.801 56.329 -0.158 0.000 1.774 408 c CB -1.694 40.633 42.510 -0.305 0.000 1.888 408 c HN 0.937 nan 8.230 nan 0.000 0.519 409 G N -1.285 107.485 108.800 -0.050 0.000 2.148 409 G HA2 -0.318 3.643 3.960 0.003 0.000 0.254 409 G HA3 -0.318 3.643 3.960 0.003 0.000 0.254 409 G C 0.485 175.461 174.900 0.126 0.000 0.981 409 G CA 0.634 45.747 45.100 0.021 0.000 0.670 409 G HN 0.496 nan 8.290 nan 0.000 0.528 410 Y N 0.161 120.373 120.300 -0.145 0.000 2.373 410 Y HA 0.286 4.838 4.550 0.003 0.000 0.293 410 Y C 2.918 178.710 175.900 -0.181 0.000 1.129 410 Y CA 1.175 59.171 58.100 -0.173 0.000 1.226 410 Y CB -0.600 37.744 38.460 -0.194 0.000 1.000 410 Y HN 0.440 nan 8.280 nan 0.000 0.549 411 A N -0.285 122.521 122.820 -0.024 0.000 1.872 411 A HA -0.171 4.151 4.320 0.003 0.000 0.214 411 A C 2.397 179.914 177.584 -0.110 0.000 1.187 411 A CA 1.490 53.468 52.037 -0.097 0.000 0.614 411 A CB -0.687 18.255 19.000 -0.098 0.000 0.826 411 A HN 0.324 nan 8.150 nan 0.000 0.442 412 M N 0.003 119.561 119.600 -0.070 0.000 2.073 412 M HA -0.158 4.324 4.480 0.003 0.000 0.258 412 M C 2.031 178.275 176.300 -0.093 0.000 1.070 412 M CA 1.877 57.148 55.300 -0.048 0.000 1.103 412 M CB -0.857 31.736 32.600 -0.011 0.000 1.321 412 M HN 0.436 nan 8.290 nan 0.000 0.405 413 L N -0.124 121.024 121.223 -0.125 0.000 2.046 413 L HA -0.172 4.170 4.340 0.003 0.000 0.208 413 L C 2.701 179.333 176.870 -0.396 0.000 1.077 413 L CA 1.185 55.894 54.840 -0.219 0.000 0.747 413 L CB -0.932 40.981 42.059 -0.244 0.000 0.896 413 L HN 0.381 nan 8.230 nan 0.000 0.432 414 A N 0.304 122.847 122.820 -0.463 0.000 1.873 414 A HA -0.167 4.155 4.320 0.003 0.000 0.215 414 A C 2.202 179.036 177.584 -1.249 0.000 1.186 414 A CA 1.385 52.985 52.037 -0.728 0.000 0.616 414 A CB -0.607 18.109 19.000 -0.474 0.000 0.823 414 A HN 0.308 nan 8.150 nan 0.000 0.442 415 I N -0.312 119.842 120.570 -0.692 0.000 2.127 415 I HA -0.255 3.917 4.170 0.003 0.000 0.241 415 I C 2.579 178.557 176.117 -0.232 0.000 1.075 415 I CA 1.899 62.958 61.300 -0.401 0.000 1.334 415 I CB -0.702 37.325 38.000 0.045 0.000 1.040 415 I HN 0.263 nan 8.210 nan 0.000 0.405 416 T N 0.122 114.580 114.554 -0.161 0.000 2.803 416 T HA -0.180 4.172 4.350 0.003 0.000 0.269 416 T C 2.033 176.663 174.700 -0.116 0.000 1.052 416 T CA 1.724 63.791 62.100 -0.056 0.000 1.136 416 T CB -0.356 68.486 68.868 -0.044 0.000 0.864 416 T HN 0.561 nan 8.240 nan 0.000 0.467 417 S N 1.283 116.782 115.700 -0.335 0.000 2.402 417 S HA -0.043 4.429 4.470 0.003 0.000 0.229 417 S C 1.812 176.395 174.600 -0.028 0.000 1.021 417 S CA 0.675 58.714 58.200 -0.269 0.000 0.974 417 S CB -1.048 61.804 63.200 -0.580 0.000 0.800 417 S HN 0.624 nan 8.310 nan 0.000 0.484 418 F N 1.454 121.403 119.950 -0.002 0.000 2.365 418 F HA 0.002 4.531 4.527 0.003 0.000 0.300 418 F C 2.425 178.315 175.800 0.150 0.000 1.090 418 F CA 0.243 58.239 58.000 -0.008 0.000 1.408 418 F CB -0.421 38.410 39.000 -0.282 0.000 1.060 418 F HN 0.113 nan 8.300 nan 0.000 0.534 419 V N 0.236 120.350 119.914 0.335 0.000 2.295 419 V HA -0.252 3.869 4.120 0.003 0.000 0.246 419 V C 2.441 178.619 176.094 0.140 0.000 1.049 419 V CA 2.093 64.536 62.300 0.237 0.000 1.024 419 V CB -1.215 30.677 31.823 0.116 0.000 0.648 419 V HN 0.462 nan 8.190 nan 0.000 0.447 420 G N -1.319 107.558 108.800 0.128 0.000 3.088 420 G HA2 0.214 4.176 3.960 0.003 0.000 0.212 420 G HA3 0.214 4.176 3.960 0.003 0.000 0.212 420 G C 0.517 175.478 174.900 0.101 0.000 1.173 420 G CA -0.260 44.889 45.100 0.082 0.000 0.779 420 G HN 0.357 nan 8.290 nan 0.000 0.540 421 M N 0.048 119.746 119.600 0.163 0.000 2.267 421 M HA 0.452 4.934 4.480 0.003 0.000 0.303 421 M C 1.420 177.778 176.300 0.096 0.000 1.164 421 M CA -0.391 55.024 55.300 0.193 0.000 1.060 421 M CB 0.966 33.711 32.600 0.241 0.000 1.455 421 M HN 0.070 nan 8.290 nan 0.000 0.483 422 G N -0.434 108.401 108.800 0.058 0.000 2.514 422 G HA2 0.033 3.994 3.960 0.003 0.000 0.245 422 G HA3 0.033 3.994 3.960 0.003 0.000 0.245 422 G C 0.140 175.037 174.900 -0.006 0.000 1.488 422 G CA -0.296 44.792 45.100 -0.021 0.000 1.063 422 G HN 0.755 nan 8.290 nan 0.000 0.557 423 D N -0.659 119.719 120.400 -0.036 0.000 2.363 423 D HA -0.056 4.586 4.640 0.003 0.000 0.226 423 D C 2.129 178.413 176.300 -0.026 0.000 1.020 423 D CA -0.037 53.952 54.000 -0.019 0.000 0.892 423 D CB 0.290 41.068 40.800 -0.037 0.000 0.900 423 D HN 0.143 nan 8.370 nan 0.000 0.531 424 I N 0.572 121.119 120.570 -0.038 0.000 2.394 424 I HA -0.149 4.023 4.170 0.003 0.000 0.251 424 I C 0.550 176.599 176.117 -0.112 0.000 1.136 424 I CA 0.643 61.899 61.300 -0.074 0.000 1.425 424 I CB 0.216 38.176 38.000 -0.066 0.000 1.079 424 I HN -0.312 nan 8.210 nan 0.000 0.425 425 V N 1.229 121.100 119.914 -0.072 0.000 2.686 425 V HA 0.297 4.418 4.120 0.003 0.000 0.295 425 V C 0.378 176.496 176.094 0.039 0.000 1.055 425 V CA 0.091 62.337 62.300 -0.092 0.000 1.050 425 V CB 0.904 32.723 31.823 -0.007 0.000 0.984 425 V HN 0.300 nan 8.190 nan 0.000 0.482 426 T N 5.469 120.044 114.554 0.034 0.000 2.868 426 T HA 0.379 4.731 4.350 0.003 0.000 0.306 426 T C -2.158 172.661 174.700 0.199 0.000 1.224 426 T CA -0.931 61.229 62.100 0.099 0.000 1.012 426 T CB 2.186 71.026 68.868 -0.046 0.000 1.221 426 T HN 0.363 nan 8.240 nan 0.000 0.499 427 P HA -0.085 nan 4.420 nan 0.000 0.217 427 P C 0.916 178.242 177.300 0.042 0.000 1.148 427 P CA 1.187 64.290 63.100 0.005 0.000 0.828 427 P CB 0.292 31.827 31.700 -0.276 0.000 0.783 428 E N -1.465 118.722 120.200 -0.022 0.000 2.150 428 E HA -0.102 4.250 4.350 0.003 0.000 0.193 428 E C 1.914 178.480 176.600 -0.057 0.000 0.985 428 E CA 1.311 57.689 56.400 -0.036 0.000 0.814 428 E CB -1.265 28.391 29.700 -0.073 0.000 0.752 428 E HN 0.237 nan 8.360 nan 0.000 0.466 429 T N 0.266 114.723 114.554 -0.162 0.000 2.720 429 T HA -0.159 4.192 4.350 0.003 0.000 0.268 429 T C 1.358 175.913 174.700 -0.241 0.000 1.037 429 T CA 1.254 63.150 62.100 -0.341 0.000 1.144 429 T CB -0.375 68.097 68.868 -0.660 0.000 0.864 429 T HN 0.121 nan 8.240 nan 0.000 0.444 430 F N 1.244 121.087 119.950 -0.178 0.000 2.293 430 F HA 0.163 4.691 4.527 0.003 0.000 0.297 430 F C 2.317 177.935 175.800 -0.303 0.000 1.089 430 F CA 0.561 58.321 58.000 -0.400 0.000 1.377 430 F CB -0.280 37.992 39.000 -1.213 0.000 1.051 430 F HN 0.021 nan 8.300 nan 0.000 0.511 431 K N -0.723 119.676 120.400 -0.002 0.000 2.057 431 K HA -0.241 4.081 4.320 0.003 0.000 0.207 431 K C 1.862 178.533 176.600 0.118 0.000 1.049 431 K CA 1.900 58.252 56.287 0.108 0.000 0.931 431 K CB -0.575 31.987 32.500 0.103 0.000 0.714 431 K HN 0.360 nan 8.250 nan 0.000 0.440 432 W N 1.376 122.624 121.300 -0.088 0.000 2.354 432 W HA -0.202 4.460 4.660 0.003 0.000 0.315 432 W C 2.149 178.623 176.519 -0.076 0.000 1.206 432 W CA 2.089 59.374 57.345 -0.100 0.000 1.290 432 W CB -0.436 28.926 29.460 -0.163 0.000 1.152 432 W HN 0.054 nan 8.180 nan 0.000 0.489 433 A N 0.515 123.312 122.820 -0.038 0.000 2.019 433 A HA 0.018 4.340 4.320 0.003 0.000 0.219 433 A C 1.999 179.466 177.584 -0.194 0.000 1.164 433 A CA 2.049 53.922 52.037 -0.273 0.000 0.644 433 A CB -1.364 17.726 19.000 0.149 0.000 0.805 433 A HN 0.471 nan 8.150 nan 0.000 0.449 434 A N -0.004 122.794 122.820 -0.037 0.000 2.169 434 A HA 0.142 4.464 4.320 0.003 0.000 0.212 434 A C 2.056 179.606 177.584 -0.058 0.000 1.153 434 A CA 1.334 53.384 52.037 0.022 0.000 0.756 434 A CB -0.542 18.575 19.000 0.194 0.000 0.813 434 A HN 0.894 nan 8.150 nan 0.000 0.471 435 S N -0.820 114.799 115.700 -0.134 0.000 2.671 435 S HA 0.172 4.644 4.470 0.003 0.000 0.220 435 S C 0.193 174.664 174.600 -0.215 0.000 0.951 435 S CA 0.493 58.607 58.200 -0.142 0.000 0.932 435 S CB -0.320 62.808 63.200 -0.120 0.000 0.777 435 S HN 0.465 nan 8.310 nan 0.000 0.508 436 D N 2.062 122.298 120.400 -0.273 0.000 3.133 436 D HA -0.082 4.559 4.640 0.003 0.000 0.239 436 D C -2.482 173.613 176.300 -0.342 0.000 1.136 436 D CA 0.346 54.178 54.000 -0.280 0.000 0.898 436 D CB -0.501 40.190 40.800 -0.181 0.000 0.959 436 D HN 0.359 nan 8.370 nan 0.000 0.415 437 P HA 0.147 nan 4.420 nan 0.000 0.276 437 P C 0.766 177.887 177.300 -0.298 0.000 1.252 437 P CA -0.471 62.313 63.100 -0.526 0.000 0.802 437 P CB 0.835 31.847 31.700 -1.147 0.000 1.035 438 K N 0.824 121.133 120.400 -0.153 0.000 2.044 438 K HA -0.133 4.189 4.320 0.003 0.000 0.210 438 K C 1.994 178.540 176.600 -0.090 0.000 1.049 438 K CA 1.422 57.654 56.287 -0.092 0.000 0.927 438 K CB -0.956 31.523 32.500 -0.034 0.000 0.713 438 K HN 0.373 nan 8.250 nan 0.000 0.443 439 I N 0.528 121.064 120.570 -0.057 0.000 2.264 439 I HA -0.276 3.896 4.170 0.003 0.000 0.248 439 I C 1.800 177.860 176.117 -0.094 0.000 1.111 439 I CA 1.364 62.631 61.300 -0.055 0.000 1.382 439 I CB 0.079 38.067 38.000 -0.020 0.000 1.060 439 I HN 0.167 nan 8.210 nan 0.000 0.418 440 I N 0.070 120.555 120.570 -0.142 0.000 2.286 440 I HA -0.285 3.887 4.170 0.003 0.000 0.245 440 I C 2.454 178.485 176.117 -0.144 0.000 1.104 440 I CA 1.131 62.338 61.300 -0.156 0.000 1.397 440 I CB -0.362 37.501 38.000 -0.229 0.000 1.072 440 I HN 0.301 nan 8.210 nan 0.000 0.417 441 Q N 0.648 120.353 119.800 -0.158 0.000 2.096 441 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 441 Q C 2.456 178.367 176.000 -0.149 0.000 0.982 441 Q CA 1.970 57.685 55.803 -0.146 0.000 0.850 441 Q CB -0.270 28.387 28.738 -0.136 0.000 0.901 441 Q HN 0.573 nan 8.270 nan 0.000 0.422 442 A N 0.906 123.641 122.820 -0.141 0.000 1.877 442 A HA -0.243 4.078 4.320 0.003 0.000 0.216 442 A C 2.239 179.689 177.584 -0.224 0.000 1.186 442 A CA 1.986 53.921 52.037 -0.169 0.000 0.620 442 A CB -0.963 17.953 19.000 -0.139 0.000 0.822 442 A HN 0.493 nan 8.150 nan 0.000 0.443 443 S N -1.067 114.520 115.700 -0.188 0.000 2.400 443 S HA -0.161 4.310 4.470 0.003 0.000 0.232 443 S C 1.810 176.364 174.600 -0.077 0.000 1.025 443 S CA 2.100 60.211 58.200 -0.147 0.000 0.993 443 S CB -1.088 62.072 63.200 -0.066 0.000 0.808 443 S HN 0.493 nan 8.310 nan 0.000 0.478 444 T N 2.757 117.246 114.554 -0.108 0.000 2.812 444 T HA 0.126 4.477 4.350 0.003 0.000 0.264 444 T C 1.745 176.313 174.700 -0.220 0.000 1.042 444 T CA 1.181 63.187 62.100 -0.157 0.000 1.140 444 T CB -0.286 68.501 68.868 -0.135 0.000 0.870 444 T HN 0.300 nan 8.240 nan 0.000 0.445 445 I N 1.437 121.860 120.570 -0.245 0.000 2.163 445 I HA -0.128 4.044 4.170 0.003 0.000 0.243 445 I C 2.378 178.320 176.117 -0.293 0.000 1.085 445 I CA 1.391 62.477 61.300 -0.356 0.000 1.347 445 I CB -1.233 36.515 38.000 -0.420 0.000 1.044 445 I HN 0.290 nan 8.210 nan 0.000 0.408 446 I N 0.345 120.755 120.570 -0.268 0.000 2.208 446 I HA -0.384 3.788 4.170 0.003 0.000 0.245 446 I C 3.005 179.023 176.117 -0.164 0.000 1.097 446 I CA 1.435 62.608 61.300 -0.212 0.000 1.363 446 I CB -0.432 37.341 38.000 -0.378 0.000 1.051 446 I HN 0.392 nan 8.210 nan 0.000 0.413 447 c N 1.095 119.517 118.600 -0.297 0.000 2.462 447 c HA -0.161 4.410 4.570 0.003 0.000 0.278 447 c C 3.077 176.983 174.090 -0.307 0.000 1.253 447 c CA 1.186 57.218 56.329 -0.495 0.000 1.713 447 c CB -0.709 41.142 42.510 -1.098 0.000 2.049 447 c HN 0.432 nan 8.230 nan 0.000 0.477 448 R N 0.072 120.474 120.500 -0.164 0.000 2.070 448 R HA -0.047 4.294 4.340 0.003 0.000 0.233 448 R C 1.926 178.378 176.300 0.253 0.000 1.137 448 R CA 2.143 58.262 56.100 0.033 0.000 0.945 448 R CB -1.311 29.049 30.300 0.099 0.000 0.845 448 R HN 0.533 nan 8.270 nan 0.000 0.430 449 F N 0.017 119.972 119.950 0.008 0.000 2.113 449 F HA -0.025 4.504 4.527 0.003 0.000 0.297 449 F C 2.303 178.230 175.800 0.212 0.000 1.103 449 F CA 1.230 59.339 58.000 0.181 0.000 1.248 449 F CB -0.631 38.418 39.000 0.082 0.000 0.999 449 F HN -0.001 nan 8.300 nan 0.000 0.475 450 M N -0.385 119.380 119.600 0.276 0.000 2.108 450 M HA -0.248 4.233 4.480 0.003 0.000 0.261 450 M C 1.893 178.270 176.300 0.129 0.000 1.066 450 M CA 2.047 57.454 55.300 0.178 0.000 1.107 450 M CB -0.611 32.058 32.600 0.115 0.000 1.356 450 M HN 0.073 nan 8.290 nan 0.000 0.406 451 D N 0.512 120.930 120.400 0.030 0.000 2.097 451 D HA -0.190 4.452 4.640 0.003 0.000 0.195 451 D C 1.501 177.891 176.300 0.149 0.000 0.989 451 D CA 1.422 55.439 54.000 0.028 0.000 0.827 451 D CB 0.027 40.765 40.800 -0.104 0.000 0.966 451 D HN 0.218 nan 8.370 nan 0.000 0.456 452 D N -0.451 120.055 120.400 0.176 0.000 2.144 452 D HA -0.113 4.529 4.640 0.003 0.000 0.199 452 D C 2.254 178.624 176.300 0.115 0.000 0.984 452 D CA 0.545 54.654 54.000 0.182 0.000 0.834 452 D CB -0.216 40.740 40.800 0.259 0.000 0.955 452 D HN 0.166 nan 8.370 nan 0.000 0.465 453 V N 1.307 121.278 119.914 0.095 0.000 2.358 453 V HA -0.199 3.923 4.120 0.003 0.000 0.246 453 V C 2.485 178.581 176.094 0.003 0.000 1.047 453 V CA 1.770 64.067 62.300 -0.004 0.000 1.035 453 V CB -0.603 31.212 31.823 -0.013 0.000 0.658 453 V HN 0.177 nan 8.190 nan 0.000 0.452 454 A N -0.731 122.144 122.820 0.091 0.000 1.929 454 A HA -0.190 4.131 4.320 0.003 0.000 0.216 454 A C 2.159 179.851 177.584 0.179 0.000 1.176 454 A CA 1.558 53.666 52.037 0.119 0.000 0.628 454 A CB -0.432 18.686 19.000 0.196 0.000 0.816 454 A HN 0.570 nan 8.150 nan 0.000 0.444 455 E N -1.246 119.083 120.200 0.215 0.000 2.085 455 E HA -0.231 4.121 4.350 0.003 0.000 0.194 455 E C 2.004 178.743 176.600 0.231 0.000 0.994 455 E CA 1.198 57.745 56.400 0.244 0.000 0.801 455 E CB -0.220 29.616 29.700 0.226 0.000 0.743 455 E HN 0.757 nan 8.360 nan 0.000 0.453 456 H N 0.667 119.814 119.070 0.130 0.000 2.462 456 H HA 0.046 4.603 4.556 0.003 0.000 0.292 456 H C 0.681 176.103 175.328 0.157 0.000 1.049 456 H CA 0.911 57.042 56.048 0.137 0.000 1.334 456 H CB 0.366 30.230 29.762 0.170 0.000 1.404 456 H HN -0.049 nan 8.280 nan 0.000 0.544 457 K N -0.154 120.373 120.400 0.211 0.000 2.968 457 K HA 0.064 4.385 4.320 0.003 0.000 0.249 457 K C -0.581 176.156 176.600 0.228 0.000 1.062 457 K CA -0.075 56.302 56.287 0.150 0.000 1.215 457 K CB 0.253 32.756 32.500 0.005 0.000 1.097 457 K HN 0.132 nan 8.250 nan 0.000 0.462 458 F N -0.922 119.029 119.950 0.001 0.000 1.971 458 F HA 0.252 4.780 4.527 0.003 0.000 0.229 458 F C -1.407 174.381 175.800 -0.020 0.000 1.299 458 F CA -0.456 57.543 58.000 -0.001 0.000 1.133 458 F CB 0.686 39.699 39.000 0.021 0.000 2.134 458 F HN -0.271 nan 8.300 nan 0.000 0.102 466 C N 2.385 121.781 119.300 0.160 0.000 4.234 466 C HA -0.184 4.277 4.460 0.003 0.000 0.308 466 C C 0.296 175.404 174.990 0.198 0.000 1.286 466 C CA 0.071 59.205 59.018 0.193 0.000 2.102 466 C CB -2.743 25.169 27.740 0.285 0.000 1.311 466 C HN 0.345 nan 8.230 nan 0.000 0.689 467 S N 1.394 117.188 115.700 0.156 0.000 2.629 467 S HA 0.322 4.794 4.470 0.003 0.000 0.302 467 S C 1.481 176.158 174.600 0.129 0.000 1.244 467 S CA 0.528 58.829 58.200 0.167 0.000 1.098 467 S CB 0.988 64.303 63.200 0.192 0.000 0.858 467 S HN 1.318 nan 8.310 nan 0.000 0.502 468 A N 5.227 128.134 122.820 0.145 0.000 1.972 468 A HA -0.065 4.257 4.320 0.003 0.000 0.219 468 A C 1.919 179.431 177.584 -0.121 0.000 1.169 468 A CA 0.974 53.032 52.037 0.036 0.000 0.635 468 A CB -0.283 18.875 19.000 0.263 0.000 0.810 468 A HN 0.772 nan 8.150 nan 0.000 0.446 469 I N -0.409 120.034 120.570 -0.213 0.000 2.233 469 I HA -0.136 4.036 4.170 0.003 0.000 0.243 469 I C 2.416 178.376 176.117 -0.261 0.000 1.093 469 I CA 1.736 62.750 61.300 -0.476 0.000 1.380 469 I CB -1.233 36.346 38.000 -0.703 0.000 1.067 469 I HN 0.380 nan 8.210 nan 0.000 0.413 470 E N 0.475 120.639 120.200 -0.060 0.000 2.153 470 E HA -0.232 4.120 4.350 0.003 0.000 0.194 470 E C 2.409 178.996 176.600 -0.022 0.000 0.988 470 E CA 1.239 57.651 56.400 0.021 0.000 0.811 470 E CB -0.426 29.355 29.700 0.134 0.000 0.746 470 E HN 0.478 nan 8.360 nan 0.000 0.466 471 C N -0.514 118.771 119.300 -0.026 0.000 2.466 471 C HA -0.050 4.412 4.460 0.003 0.000 0.278 471 C C 2.519 177.472 174.990 -0.062 0.000 1.288 471 C CA 0.875 59.859 59.018 -0.055 0.000 1.722 471 C CB -1.337 26.363 27.740 -0.067 0.000 2.017 471 C HN 0.648 nan 8.230 nan 0.000 0.488 472 Y N 0.792 120.987 120.300 -0.175 0.000 2.439 472 Y HA -0.000 4.552 4.550 0.003 0.000 0.292 472 Y C 2.239 178.073 175.900 -0.111 0.000 1.130 472 Y CA 1.715 59.733 58.100 -0.137 0.000 1.254 472 Y CB -0.333 38.053 38.460 -0.123 0.000 1.000 472 Y HN 0.297 nan 8.280 nan 0.000 0.554 473 M N -0.220 119.365 119.600 -0.024 0.000 2.175 473 M HA -0.194 4.288 4.480 0.003 0.000 0.264 473 M C 1.935 178.165 176.300 -0.116 0.000 1.063 473 M CA 1.782 57.038 55.300 -0.072 0.000 1.119 473 M CB -0.166 32.381 32.600 -0.089 0.000 1.377 473 M HN 0.248 nan 8.290 nan 0.000 0.415 474 E N 0.015 120.142 120.200 -0.120 0.000 2.077 474 E HA -0.244 4.107 4.350 0.003 0.000 0.193 474 E C 1.778 178.269 176.600 -0.182 0.000 0.989 474 E CA 1.385 57.706 56.400 -0.131 0.000 0.800 474 E CB -0.118 29.509 29.700 -0.122 0.000 0.746 474 E HN 0.412 nan 8.360 nan 0.000 0.452 475 E N 0.783 120.838 120.200 -0.242 0.000 2.007 475 E HA -0.231 4.121 4.350 0.003 0.000 0.203 475 E C 1.390 177.761 176.600 -0.382 0.000 1.020 475 E CA 1.648 57.852 56.400 -0.327 0.000 0.845 475 E CB -0.500 28.963 29.700 -0.395 0.000 0.779 475 E HN 0.358 nan 8.360 nan 0.000 0.466 476 Y N -0.284 119.695 120.300 -0.536 0.000 2.490 476 Y HA 0.266 4.818 4.550 0.003 0.000 0.281 476 Y C 1.050 176.812 175.900 -0.230 0.000 1.174 476 Y CA 0.347 58.218 58.100 -0.383 0.000 1.295 476 Y CB 0.509 38.694 38.460 -0.458 0.000 1.062 476 Y HN 0.361 nan 8.280 nan 0.000 0.522 477 G N 1.554 110.294 108.800 -0.100 0.000 2.370 477 G HA2 -0.157 3.804 3.960 0.003 0.000 0.293 477 G HA3 -0.157 3.804 3.960 0.003 0.000 0.293 477 G C -0.221 174.657 174.900 -0.036 0.000 0.992 477 G CA 0.432 45.489 45.100 -0.071 0.000 1.247 477 G HN 0.428 nan 8.290 nan 0.000 0.505 478 V N -2.645 117.247 119.914 -0.036 0.000 3.158 478 V HA 0.987 5.109 4.120 0.003 0.000 0.311 478 V C 0.627 176.684 176.094 -0.062 0.000 1.181 478 V CA -0.179 62.105 62.300 -0.026 0.000 1.054 478 V CB 1.638 33.468 31.823 0.012 0.000 1.085 478 V HN 1.216 nan 8.190 nan 0.000 0.446 479 T N -1.590 112.915 114.554 -0.082 0.000 2.874 479 T HA 0.665 5.017 4.350 0.003 0.000 0.281 479 T C 1.357 175.909 174.700 -0.247 0.000 0.994 479 T CA 0.157 62.181 62.100 -0.128 0.000 1.015 479 T CB 1.283 70.089 68.868 -0.103 0.000 1.028 479 T HN 1.648 nan 8.240 nan 0.000 0.523 480 A N 0.827 123.450 122.820 -0.330 0.000 1.884 480 A HA -0.225 4.096 4.320 0.003 0.000 0.219 480 A C 2.380 179.347 177.584 -1.028 0.000 1.197 480 A CA 2.449 54.071 52.037 -0.691 0.000 0.637 480 A CB -1.507 17.187 19.000 -0.510 0.000 0.827 480 A HN 0.911 nan 8.150 nan 0.000 0.450 481 Q N -0.073 119.357 119.800 -0.617 0.000 2.096 481 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 481 Q C 1.823 177.695 176.000 -0.214 0.000 0.982 481 Q CA 2.427 58.021 55.803 -0.349 0.000 0.850 481 Q CB -0.431 28.265 28.738 -0.070 0.000 0.901 481 Q HN 0.788 nan 8.270 nan 0.000 0.422 482 E N -0.785 119.303 120.200 -0.186 0.000 2.150 482 E HA -0.114 4.238 4.350 0.003 0.000 0.193 482 E C 1.825 178.362 176.600 -0.105 0.000 0.985 482 E CA 0.746 57.091 56.400 -0.091 0.000 0.814 482 E CB -0.166 29.501 29.700 -0.054 0.000 0.752 482 E HN 0.493 nan 8.360 nan 0.000 0.466 483 A N 0.737 123.417 122.820 -0.232 0.000 1.898 483 A HA -0.160 4.162 4.320 0.003 0.000 0.216 483 A C 1.850 179.287 177.584 -0.245 0.000 1.181 483 A CA 0.988 52.839 52.037 -0.310 0.000 0.620 483 A CB -0.846 17.875 19.000 -0.465 0.000 0.819 483 A HN 0.316 nan 8.150 nan 0.000 0.442 484 Y N 0.293 120.458 120.300 -0.224 0.000 2.128 484 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 484 Y C 2.390 178.301 175.900 0.018 0.000 1.154 484 Y CA 0.678 58.703 58.100 -0.124 0.000 1.149 484 Y CB -0.232 38.187 38.460 -0.068 0.000 0.976 484 Y HN 0.296 nan 8.280 nan 0.000 0.505 485 D N -0.152 120.347 120.400 0.166 0.000 2.117 485 D HA -0.153 4.488 4.640 0.003 0.000 0.197 485 D C 2.264 178.651 176.300 0.146 0.000 0.987 485 D CA 1.218 55.299 54.000 0.134 0.000 0.829 485 D CB -0.456 40.390 40.800 0.076 0.000 0.961 485 D HN 0.134 nan 8.370 nan 0.000 0.460 486 V N 1.010 120.995 119.914 0.118 0.000 2.220 486 V HA -0.262 3.860 4.120 0.003 0.000 0.246 486 V C 2.300 178.616 176.094 0.369 0.000 1.049 486 V CA 1.466 63.850 62.300 0.141 0.000 1.003 486 V CB -0.727 31.063 31.823 -0.055 0.000 0.634 486 V HN 0.024 nan 8.190 nan 0.000 0.444 487 F N 1.136 121.137 119.950 0.084 0.000 2.091 487 F HA -0.194 4.335 4.527 0.003 0.000 0.299 487 F C 2.361 178.425 175.800 0.440 0.000 1.103 487 F CA 1.816 60.004 58.000 0.315 0.000 1.228 487 F CB -0.964 38.049 39.000 0.022 0.000 0.984 487 F HN 0.218 nan 8.300 nan 0.000 0.477 488 N N 0.057 119.023 118.700 0.443 0.000 2.381 488 N HA -0.108 4.634 4.740 0.003 0.000 0.182 488 N C 1.679 177.332 175.510 0.240 0.000 1.025 488 N CA 0.764 53.998 53.050 0.307 0.000 0.888 488 N CB -0.248 38.371 38.487 0.220 0.000 0.965 488 N HN 0.351 nan 8.380 nan 0.000 0.438 489 K N -0.201 120.333 120.400 0.223 0.000 2.031 489 K HA -0.050 4.272 4.320 0.003 0.000 0.205 489 K C 1.682 178.330 176.600 0.079 0.000 1.049 489 K CA 0.910 57.267 56.287 0.116 0.000 0.939 489 K CB -0.179 32.351 32.500 0.050 0.000 0.717 489 K HN 0.261 nan 8.250 nan 0.000 0.438 490 H N 0.220 119.336 119.070 0.076 0.000 2.353 490 H HA -0.139 4.419 4.556 0.003 0.000 0.298 490 H C 2.048 177.312 175.328 -0.107 0.000 1.103 490 H CA 1.674 57.672 56.048 -0.082 0.000 1.293 490 H CB -0.215 29.343 29.762 -0.340 0.000 1.372 490 H HN -0.086 nan 8.280 nan 0.000 0.501 491 V N 0.753 120.742 119.914 0.125 0.000 2.295 491 V HA -0.230 3.892 4.120 0.003 0.000 0.246 491 V C 2.212 178.437 176.094 0.217 0.000 1.049 491 V CA 1.916 64.294 62.300 0.130 0.000 1.024 491 V CB -0.262 31.703 31.823 0.237 0.000 0.648 491 V HN 0.489 nan 8.190 nan 0.000 0.447 492 E N -0.326 120.000 120.200 0.210 0.000 2.110 492 E HA -0.182 4.170 4.350 0.003 0.000 0.193 492 E C 2.454 179.141 176.600 0.144 0.000 0.988 492 E CA 1.502 58.020 56.400 0.197 0.000 0.804 492 E CB -0.417 29.344 29.700 0.102 0.000 0.745 492 E HN 0.532 nan 8.360 nan 0.000 0.458 493 S N 0.256 116.018 115.700 0.104 0.000 2.383 493 S HA -0.086 4.385 4.470 0.003 0.000 0.227 493 S C 2.019 176.675 174.600 0.093 0.000 1.026 493 S CA 1.086 59.360 58.200 0.122 0.000 0.981 493 S CB -0.004 63.268 63.200 0.120 0.000 0.818 493 S HN 0.322 nan 8.310 nan 0.000 0.472 494 A N -0.065 122.777 122.820 0.036 0.000 1.898 494 A HA -0.049 4.273 4.320 0.003 0.000 0.216 494 A C 1.827 179.380 177.584 -0.051 0.000 1.181 494 A CA 1.224 53.230 52.037 -0.051 0.000 0.620 494 A CB -1.163 17.732 19.000 -0.175 0.000 0.819 494 A HN 0.774 nan 8.150 nan 0.000 0.442 495 W N 0.326 121.614 121.300 -0.020 0.000 2.350 495 W HA -0.126 4.536 4.660 0.003 0.000 0.289 495 W C 2.314 178.806 176.519 -0.045 0.000 1.215 495 W CA 1.626 58.964 57.345 -0.012 0.000 1.236 495 W CB 0.081 29.543 29.460 0.003 0.000 1.130 495 W HN 0.272 nan 8.180 nan 0.000 0.541 496 K N -0.157 120.293 120.400 0.083 0.000 2.031 496 K HA -0.149 4.173 4.320 0.003 0.000 0.205 496 K C 1.510 178.065 176.600 -0.075 0.000 1.049 496 K CA 1.538 57.741 56.287 -0.141 0.000 0.939 496 K CB -0.411 31.694 32.500 -0.658 0.000 0.717 496 K HN 0.009 nan 8.250 nan 0.000 0.438 497 D N 1.322 121.726 120.400 0.006 0.000 2.123 497 D HA -0.197 4.445 4.640 0.003 0.000 0.196 497 D C 1.925 178.264 176.300 0.064 0.000 0.992 497 D CA 0.915 54.966 54.000 0.086 0.000 0.833 497 D CB -0.210 40.640 40.800 0.083 0.000 0.954 497 D HN 0.119 nan 8.370 nan 0.000 0.455 498 L N 0.787 122.041 121.223 0.051 0.000 1.994 498 L HA -0.187 4.155 4.340 0.003 0.000 0.208 498 L C 2.052 179.065 176.870 0.238 0.000 1.071 498 L CA 1.122 56.014 54.840 0.087 0.000 0.745 498 L CB -0.172 41.883 42.059 -0.007 0.000 0.892 498 L HN -0.058 nan 8.230 nan 0.000 0.431 499 N N -0.219 118.623 118.700 0.235 0.000 2.061 499 N HA -0.291 4.451 4.740 0.003 0.000 0.193 499 N C 1.771 177.405 175.510 0.205 0.000 1.030 499 N CA 1.498 54.686 53.050 0.230 0.000 0.856 499 N CB -0.382 38.196 38.487 0.151 0.000 1.023 499 N HN 0.329 nan 8.380 nan 0.000 0.424 500 Q N 1.222 121.103 119.800 0.135 0.000 2.096 500 Q HA -0.120 4.222 4.340 0.003 0.000 0.204 500 Q C 1.334 177.384 176.000 0.083 0.000 0.982 500 Q CA 1.404 57.268 55.803 0.103 0.000 0.850 500 Q CB -0.220 28.577 28.738 0.098 0.000 0.901 500 Q HN 0.212 nan 8.270 nan 0.000 0.422 501 E N -0.758 119.480 120.200 0.064 0.000 2.333 501 E HA -0.133 4.219 4.350 0.003 0.000 0.198 501 E C 1.265 177.780 176.600 -0.142 0.000 1.007 501 E CA 0.613 56.986 56.400 -0.044 0.000 0.845 501 E CB -0.205 29.441 29.700 -0.090 0.000 0.766 501 E HN 0.445 nan 8.360 nan 0.000 0.507 502 F N 0.005 119.933 119.950 -0.036 0.000 2.789 502 F HA 0.105 4.634 4.527 0.003 0.000 0.300 502 F C 0.983 176.723 175.800 -0.100 0.000 1.132 502 F CA 0.006 57.962 58.000 -0.074 0.000 1.404 502 F CB 0.316 39.273 39.000 -0.071 0.000 1.114 502 F HN -0.161 nan 8.300 nan 0.000 0.584 503 L N 1.252 122.515 121.223 0.067 0.000 2.319 503 L HA 0.178 4.519 4.340 0.003 0.000 0.280 503 L C 0.244 177.083 176.870 -0.051 0.000 1.099 503 L CA -0.497 54.342 54.840 -0.001 0.000 0.828 503 L CB 0.692 42.761 42.059 0.017 0.000 1.150 503 L HN -0.093 nan 8.230 nan 0.000 0.442 504 K N 3.987 124.327 120.400 -0.100 0.000 2.448 504 K HA 0.176 4.498 4.320 0.003 0.000 0.278 504 K C -2.211 174.350 176.600 -0.065 0.000 1.009 504 K CA -1.256 54.964 56.287 -0.112 0.000 0.995 504 K CB 0.127 32.524 32.500 -0.172 0.000 0.917 504 K HN 0.307 nan 8.250 nan 0.000 0.481 505 P HA 0.084 nan 4.420 nan 0.000 0.284 505 P C -0.848 176.395 177.300 -0.096 0.000 1.253 505 P CA -0.648 62.404 63.100 -0.081 0.000 0.800 505 P CB 1.118 32.779 31.700 -0.064 0.000 0.961 506 T N -1.764 112.709 114.554 -0.135 0.000 2.928 506 T HA 0.287 4.639 4.350 0.003 0.000 0.284 506 T C 0.953 175.529 174.700 -0.207 0.000 1.008 506 T CA -0.675 61.321 62.100 -0.173 0.000 1.057 506 T CB 1.266 69.995 68.868 -0.231 0.000 1.018 506 T HN 0.325 nan 8.240 nan 0.000 0.493 507 E N 0.609 120.679 120.200 -0.217 0.000 2.204 507 E HA 0.027 4.379 4.350 0.003 0.000 0.194 507 E C 0.424 176.695 176.600 -0.548 0.000 0.989 507 E CA 0.730 56.969 56.400 -0.269 0.000 0.824 507 E CB 0.037 29.694 29.700 -0.071 0.000 0.756 507 E HN 0.477 nan 8.360 nan 0.000 0.477 508 M N -0.326 118.893 119.600 -0.635 0.000 2.575 508 M HA 0.367 4.849 4.480 0.003 0.000 0.284 508 M C -2.620 173.376 176.300 -0.506 0.000 1.253 508 M CA -2.730 52.119 55.300 -0.753 0.000 0.861 508 M CB 1.695 33.531 32.600 -1.272 0.000 1.733 508 M HN -0.320 nan 8.290 nan 0.000 0.462 509 P HA 0.104 nan 4.420 nan 0.000 0.269 509 P C 0.603 177.747 177.300 -0.260 0.000 1.211 509 P CA 0.263 63.191 63.100 -0.287 0.000 0.781 509 P CB 0.322 31.872 31.700 -0.249 0.000 0.877 510 T N 0.183 114.644 114.554 -0.154 0.000 2.665 510 T HA -0.182 4.170 4.350 0.003 0.000 0.268 510 T C 1.382 176.058 174.700 -0.040 0.000 1.035 510 T CA 1.409 63.472 62.100 -0.061 0.000 1.151 510 T CB -0.471 68.396 68.868 -0.002 0.000 0.862 510 T HN 0.494 nan 8.240 nan 0.000 0.438 511 E N 0.515 120.682 120.200 -0.055 0.000 2.268 511 E HA -0.013 4.339 4.350 0.003 0.000 0.195 511 E C 2.367 178.928 176.600 -0.065 0.000 0.995 511 E CA 0.335 56.724 56.400 -0.019 0.000 0.836 511 E CB -0.313 29.408 29.700 0.035 0.000 0.763 511 E HN 0.357 nan 8.360 nan 0.000 0.491 512 V N 1.028 120.830 119.914 -0.186 0.000 2.323 512 V HA -0.189 3.932 4.120 0.003 0.000 0.244 512 V C 2.445 178.466 176.094 -0.123 0.000 1.041 512 V CA 1.120 63.249 62.300 -0.285 0.000 1.025 512 V CB -0.455 30.991 31.823 -0.628 0.000 0.656 512 V HN 0.195 nan 8.190 nan 0.000 0.451 513 L N 0.282 121.375 121.223 -0.216 0.000 2.083 513 L HA -0.145 4.197 4.340 0.003 0.000 0.209 513 L C 2.404 179.278 176.870 0.006 0.000 1.083 513 L CA 1.246 55.937 54.840 -0.248 0.000 0.752 513 L CB -0.777 40.848 42.059 -0.724 0.000 0.899 513 L HN 0.360 nan 8.230 nan 0.000 0.433 514 N N 0.209 118.981 118.700 0.121 0.000 2.272 514 N HA -0.171 4.570 4.740 0.003 0.000 0.185 514 N C 1.924 177.445 175.510 0.019 0.000 1.014 514 N CA 0.954 54.105 53.050 0.169 0.000 0.870 514 N CB -0.199 38.339 38.487 0.086 0.000 0.975 514 N HN 0.145 nan 8.380 nan 0.000 0.433 515 R N 0.381 120.858 120.500 -0.039 0.000 2.091 515 R HA 0.087 4.429 4.340 0.003 0.000 0.238 515 R C 2.322 178.501 176.300 -0.200 0.000 1.136 515 R CA 1.046 57.039 56.100 -0.178 0.000 0.959 515 R CB -0.766 29.462 30.300 -0.120 0.000 0.856 515 R HN 0.110 nan 8.270 nan 0.000 0.437 516 S N 0.296 115.941 115.700 -0.092 0.000 2.371 516 S HA -0.040 4.432 4.470 0.003 0.000 0.224 516 S C 1.649 176.188 174.600 -0.102 0.000 1.029 516 S CA 0.715 58.838 58.200 -0.128 0.000 0.978 516 S CB -0.276 62.892 63.200 -0.053 0.000 0.833 516 S HN 0.179 nan 8.310 nan 0.000 0.466 517 L N 3.028 124.273 121.223 0.037 0.000 2.013 517 L HA -0.125 4.217 4.340 0.003 0.000 0.212 517 L C 1.600 178.467 176.870 -0.005 0.000 1.073 517 L CA 1.849 56.740 54.840 0.085 0.000 0.753 517 L CB -0.922 41.277 42.059 0.234 0.000 0.890 517 L HN 0.154 nan 8.230 nan 0.000 0.432 518 N N -0.475 118.191 118.700 -0.056 0.000 2.244 518 N HA -0.126 4.616 4.740 0.003 0.000 0.183 518 N C 1.927 177.338 175.510 -0.165 0.000 1.016 518 N CA 1.463 54.456 53.050 -0.094 0.000 0.866 518 N CB -0.353 38.050 38.487 -0.139 0.000 0.980 518 N HN 0.398 nan 8.380 nan 0.000 0.430 519 L N 0.420 121.468 121.223 -0.291 0.000 2.083 519 L HA -0.089 4.253 4.340 0.003 0.000 0.209 519 L C 2.284 179.059 176.870 -0.159 0.000 1.083 519 L CA 1.000 55.558 54.840 -0.470 0.000 0.752 519 L CB -0.327 41.137 42.059 -0.992 0.000 0.899 519 L HN 0.121 nan 8.230 nan 0.000 0.433 520 A N -0.013 122.741 122.820 -0.112 0.000 1.897 520 A HA -0.160 4.162 4.320 0.003 0.000 0.215 520 A C 2.327 179.990 177.584 0.131 0.000 1.181 520 A CA 1.060 53.036 52.037 -0.102 0.000 0.620 520 A CB -0.377 18.291 19.000 -0.554 0.000 0.821 520 A HN 0.284 nan 8.150 nan 0.000 0.443 521 R N -0.556 120.064 120.500 0.200 0.000 2.105 521 R HA -0.111 4.230 4.340 0.003 0.000 0.239 521 R C 1.910 178.305 176.300 0.158 0.000 1.135 521 R CA 1.419 57.676 56.100 0.262 0.000 0.967 521 R CB -0.612 29.779 30.300 0.153 0.000 0.861 521 R HN 0.372 nan 8.270 nan 0.000 0.442 522 V N 0.899 120.856 119.914 0.072 0.000 2.407 522 V HA -0.267 3.855 4.120 0.003 0.000 0.248 522 V C 2.283 178.463 176.094 0.143 0.000 1.055 522 V CA 1.516 63.849 62.300 0.055 0.000 1.049 522 V CB -0.297 31.484 31.823 -0.071 0.000 0.662 522 V HN 0.308 nan 8.190 nan 0.000 0.455 523 M N -0.669 119.016 119.600 0.142 0.000 2.200 523 M HA -0.103 4.379 4.480 0.003 0.000 0.265 523 M C 2.007 178.466 176.300 0.264 0.000 1.066 523 M CA 1.602 56.992 55.300 0.150 0.000 1.127 523 M CB -1.318 31.279 32.600 -0.005 0.000 1.379 523 M HN 0.366 nan 8.290 nan 0.000 0.420 524 D N 0.100 120.664 120.400 0.273 0.000 2.218 524 D HA -0.091 4.550 4.640 0.003 0.000 0.204 524 D C 1.884 178.283 176.300 0.165 0.000 0.976 524 D CA 0.772 54.913 54.000 0.235 0.000 0.853 524 D CB 0.439 41.376 40.800 0.228 0.000 0.939 524 D HN 0.079 nan 8.370 nan 0.000 0.481 525 V N -0.224 119.796 119.914 0.178 0.000 2.725 525 V HA -0.007 4.115 4.120 0.003 0.000 0.247 525 V C 1.405 177.603 176.094 0.173 0.000 1.058 525 V CA 0.729 63.123 62.300 0.155 0.000 1.080 525 V CB 0.280 32.202 31.823 0.165 0.000 0.713 525 V HN 0.232 nan 8.190 nan 0.000 0.465 526 L N -1.760 119.598 121.223 0.224 0.000 2.766 526 L HA 0.323 4.665 4.340 0.003 0.000 0.242 526 L C 0.413 177.180 176.870 -0.172 0.000 1.136 526 L CA 0.782 55.682 54.840 0.100 0.000 0.933 526 L CB -0.063 42.119 42.059 0.205 0.000 1.241 526 L HN 0.350 nan 8.230 nan 0.000 0.522 527 Y N -1.483 118.866 120.300 0.082 0.000 2.696 527 Y HA 0.356 4.908 4.550 0.003 0.000 0.255 527 Y C 1.161 177.092 175.900 0.052 0.000 1.103 527 Y CA -0.275 57.862 58.100 0.061 0.000 1.126 527 Y CB 0.380 38.869 38.460 0.049 0.000 1.197 527 Y HN -0.119 nan 8.280 nan 0.000 0.574 528 R N 1.200 121.774 120.500 0.124 0.000 2.700 528 R HA 0.160 4.502 4.340 0.003 0.000 0.377 528 R C 0.438 176.759 176.300 0.035 0.000 1.130 528 R CA 0.385 56.536 56.100 0.085 0.000 1.055 528 R CB 0.363 30.712 30.300 0.081 0.000 1.387 528 R HN 0.631 nan 8.270 nan 0.000 0.580 529 E N -2.386 117.822 120.200 0.013 0.000 2.318 529 E HA 0.089 4.440 4.350 0.003 0.000 0.180 529 E C 0.251 176.826 176.600 -0.042 0.000 0.931 529 E CA -0.040 56.353 56.400 -0.012 0.000 1.396 529 E CB 0.648 30.339 29.700 -0.014 0.000 2.229 529 E HN 0.141 nan 8.360 nan 0.000 0.855 530 G N 0.392 109.155 108.800 -0.062 0.000 2.338 530 G HA2 0.281 4.243 3.960 0.003 0.000 0.295 530 G HA3 0.281 4.243 3.960 0.003 0.000 0.295 530 G C -2.122 172.685 174.900 -0.154 0.000 1.461 530 G CA -0.682 44.340 45.100 -0.129 0.000 0.817 530 G HN -0.031 nan 8.290 nan 0.000 0.556 531 D N 0.124 120.436 120.400 -0.147 0.000 2.304 531 D HA 0.562 5.203 4.640 0.003 0.000 0.250 531 D C 1.121 177.266 176.300 -0.258 0.000 1.107 531 D CA 1.640 55.568 54.000 -0.120 0.000 0.885 531 D CB 1.230 42.117 40.800 0.145 0.000 1.192 531 D HN 1.361 nan 8.370 nan 0.000 0.436 538 K N 0.975 121.348 120.400 -0.046 0.000 2.211 538 K HA 0.022 4.344 4.320 0.003 0.000 0.204 538 K C 2.660 179.259 176.600 -0.001 0.000 1.047 538 K CA 2.005 58.282 56.287 -0.015 0.000 0.935 538 K CB -0.325 32.169 32.500 -0.009 0.000 0.728 538 K HN 0.650 nan 8.250 nan 0.000 0.452 539 A N 0.779 123.592 122.820 -0.012 0.000 1.834 539 A HA -0.126 4.196 4.320 0.003 0.000 0.216 539 A C 2.374 179.956 177.584 -0.003 0.000 1.203 539 A CA 2.308 54.353 52.037 0.014 0.000 0.621 539 A CB -1.192 17.813 19.000 0.009 0.000 0.841 539 A HN 0.292 nan 8.150 nan 0.000 0.446 540 A N -0.670 122.125 122.820 -0.042 0.000 1.873 540 A HA -0.140 4.182 4.320 0.003 0.000 0.215 540 A C 2.157 179.595 177.584 -0.244 0.000 1.186 540 A CA 2.018 53.921 52.037 -0.223 0.000 0.616 540 A CB -0.550 18.385 19.000 -0.109 0.000 0.823 540 A HN 0.559 nan 8.150 nan 0.000 0.442 541 K N -0.640 119.755 120.400 -0.008 0.000 2.059 541 K HA -0.189 4.133 4.320 0.003 0.000 0.212 541 K C 2.000 178.681 176.600 0.136 0.000 1.050 541 K CA 1.726 58.117 56.287 0.172 0.000 0.927 541 K CB -0.563 31.991 32.500 0.090 0.000 0.714 541 K HN 0.418 nan 8.250 nan 0.000 0.447 542 G N -0.335 108.495 108.800 0.050 0.000 2.408 542 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 542 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 542 G C 1.519 176.446 174.900 0.045 0.000 1.150 542 G CA 0.850 45.990 45.100 0.067 0.000 0.776 542 G HN 0.494 nan 8.290 nan 0.000 0.542 543 G N 0.986 109.747 108.800 -0.064 0.000 2.408 543 G HA2 -0.127 3.834 3.960 0.003 0.000 0.217 543 G HA3 -0.127 3.834 3.960 0.003 0.000 0.217 543 G C 1.655 176.483 174.900 -0.121 0.000 1.150 543 G CA 0.706 45.781 45.100 -0.043 0.000 0.776 543 G HN 0.306 nan 8.290 nan 0.000 0.542 544 I N 1.611 121.943 120.570 -0.396 0.000 2.179 544 I HA -0.126 4.046 4.170 0.003 0.000 0.242 544 I C 2.866 178.952 176.117 -0.051 0.000 1.088 544 I CA 1.593 62.702 61.300 -0.319 0.000 1.357 544 I CB -1.442 36.216 38.000 -0.569 0.000 1.051 544 I HN 0.126 nan 8.210 nan 0.000 0.409 545 T N 0.881 115.478 114.554 0.072 0.000 2.812 545 T HA -0.091 4.261 4.350 0.003 0.000 0.264 545 T C 1.941 176.745 174.700 0.173 0.000 1.042 545 T CA 1.668 63.867 62.100 0.165 0.000 1.140 545 T CB -0.304 68.690 68.868 0.209 0.000 0.870 545 T HN 0.485 nan 8.240 nan 0.000 0.445 546 S N 1.025 116.828 115.700 0.173 0.000 2.481 546 S HA 0.154 4.626 4.470 0.003 0.000 0.231 546 S C 1.813 176.600 174.600 0.312 0.000 0.996 546 S CA 0.496 58.819 58.200 0.206 0.000 0.942 546 S CB -0.397 62.913 63.200 0.183 0.000 0.768 546 S HN 0.386 nan 8.310 nan 0.000 0.520 547 L N -0.656 120.742 121.223 0.292 0.000 2.537 547 L HA 0.412 4.754 4.340 0.003 0.000 0.224 547 L C 1.728 178.739 176.870 0.235 0.000 1.065 547 L CA 0.368 55.393 54.840 0.309 0.000 0.860 547 L CB 0.084 42.319 42.059 0.294 0.000 1.086 547 L HN 0.264 nan 8.230 nan 0.000 0.482 548 L N -1.432 119.914 121.223 0.204 0.000 2.840 548 L HA 0.224 4.566 4.340 0.003 0.000 0.249 548 L C 1.738 178.770 176.870 0.270 0.000 1.119 548 L CA 0.181 55.136 54.840 0.192 0.000 0.930 548 L CB 0.774 42.859 42.059 0.044 0.000 1.295 548 L HN 0.118 nan 8.230 nan 0.000 0.534 549 I N -0.818 119.897 120.570 0.243 0.000 3.565 549 I HA 0.073 4.245 4.170 0.003 0.000 0.287 549 I C 0.228 176.446 176.117 0.168 0.000 1.193 549 I CA 0.328 61.754 61.300 0.211 0.000 1.402 549 I CB 0.669 38.785 38.000 0.194 0.000 1.284 549 I HN 0.066 nan 8.210 nan 0.000 0.454 550 E N 3.906 124.212 120.200 0.177 0.000 2.101 550 E HA 0.262 4.613 4.350 0.003 0.000 0.260 550 E C -2.278 174.429 176.600 0.177 0.000 0.897 550 E CA -2.008 54.481 56.400 0.148 0.000 0.744 550 E CB 0.996 30.768 29.700 0.120 0.000 1.140 550 E HN 0.089 nan 8.360 nan 0.000 0.419 551 P HA 0.020 nan 4.420 nan 0.000 0.271 551 P C -0.118 177.261 177.300 0.131 0.000 1.233 551 P CA -0.305 62.906 63.100 0.185 0.000 0.789 551 P CB 0.898 32.676 31.700 0.131 0.000 0.951 552 I N 0.715 121.365 120.570 0.133 0.000 2.452 552 I HA 0.067 4.239 4.170 0.003 0.000 0.287 552 I C 1.050 177.186 176.117 0.032 0.000 1.079 552 I CA -0.763 60.553 61.300 0.027 0.000 1.387 552 I CB -0.184 37.807 38.000 -0.015 0.000 1.404 552 I HN 0.377 nan 8.210 nan 0.000 0.522 553 A N 8.396 131.222 122.820 0.010 0.000 2.489 553 A HA 0.263 4.585 4.320 0.003 0.000 0.289 553 A C 0.519 178.110 177.584 0.012 0.000 1.216 553 A CA -0.119 51.926 52.037 0.012 0.000 0.883 553 A CB -0.420 18.582 19.000 0.004 0.000 1.110 553 A HN 0.714 nan 8.150 nan 0.000 0.523 554 L N 0.000 121.237 121.223 0.024 0.000 2.949 554 L HA 0.000 4.342 4.340 0.003 0.000 0.249 554 L CA 0.000 54.858 54.840 0.031 0.000 0.813 554 L CB 0.000 42.084 42.059 0.042 0.000 0.961 554 L HN 0.000 nan 8.230 nan 0.000 0.502