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 1e6r_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKAVIGYYF IPTNQINNYT ETDTSVVPFP VSNITPAKAK QLTHINFSFL DATA SEQUENCE DINSNLECAW DPATNDAKAR DVVNRLTALK AHNPSLRIMF SIGGWYYSND DATA SEQUENCE LGVSHANYVN AVKTPASRAK FAQSCVRIMK DYGFDGVDID WEYPQAAEVD DATA SEQUENCE GFIAALQEIR TLLNQQTITD GRQALPYQLT IAGAGGAFFL SRYYSKLAQI DATA SEQUENCE VAPLDYINLM TYDLAGPWEK VTNHQAALFG DAAGPTFYNA LREANLGWSW DATA SEQUENCE EELTRAFPSP FSLTVDAAVQ QHLMMEGVPS AKIVMGVPFY GRAFKGVSGG DATA SEQUENCE NGGQYSSHST PGEDPYPSTD YWLVGCEECV RDKDPRIASY RQLEQMLQGN DATA SEQUENCE YGYQRLWNDK TKTPYLYHAQ NGLFVTYDDA ESFKYKAKYI KQQQLGGVMF DATA SEQUENCE WHLGQDNRNG DLLAALDRYF NAADYDDSQL DMGTGLRYTG VGPGNLPIMT DATA SEQUENCE APAYVPGTTY AQGALVSYQG YVWQTKWGYI TSAPGSDSAW LKVGRV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.882 68.868 0.024 0.000 0.612 4 R N 3.330 123.838 120.500 0.014 0.000 2.537 4 R HA 0.166 4.506 4.340 -0.000 0.000 0.281 4 R C 0.112 176.380 176.300 -0.053 0.000 0.988 4 R CA -0.164 55.934 56.100 -0.003 0.000 1.077 4 R CB 0.414 30.729 30.300 0.024 0.000 0.932 4 R HN 0.408 nan 8.270 nan 0.000 0.409 5 K N 2.609 122.905 120.400 -0.174 0.000 2.326 5 K HA 0.108 4.427 4.320 -0.000 0.000 0.275 5 K C -0.301 176.159 176.600 -0.234 0.000 1.018 5 K CA 0.019 56.093 56.287 -0.357 0.000 0.962 5 K CB 1.303 33.209 32.500 -0.991 0.000 0.953 5 K HN 0.698 nan 8.250 nan 0.000 0.475 6 A N 2.356 125.038 122.820 -0.229 0.000 2.401 6 A HA 0.316 4.636 4.320 -0.000 0.000 0.259 6 A C -0.219 177.285 177.584 -0.133 0.000 1.103 6 A CA -0.535 51.391 52.037 -0.185 0.000 0.789 6 A CB 0.367 19.057 19.000 -0.517 0.000 1.035 6 A HN 0.363 nan 8.150 nan 0.000 0.491 7 V N 5.095 125.014 119.914 0.009 0.000 2.305 7 V HA 0.231 4.350 4.120 -0.000 0.000 0.275 7 V C -0.314 175.789 176.094 0.015 0.000 1.020 7 V CA 0.016 62.375 62.300 0.098 0.000 0.811 7 V CB 0.498 32.452 31.823 0.219 0.000 1.031 7 V HN 0.720 nan 8.190 nan 0.000 0.439 8 I N 4.284 124.757 120.570 -0.162 0.000 2.287 8 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 8 I C 0.973 176.698 176.117 -0.653 0.000 1.069 8 I CA -0.010 61.093 61.300 -0.330 0.000 1.237 8 I CB 1.223 38.974 38.000 -0.414 0.000 1.418 8 I HN 0.633 nan 8.210 nan 0.000 0.481 9 G N 5.946 114.308 108.800 -0.731 0.000 2.377 9 G HA2 0.403 4.363 3.960 -0.000 0.000 0.316 9 G HA3 0.403 4.363 3.960 -0.000 0.000 0.316 9 G C -0.817 173.731 174.900 -0.586 0.000 1.115 9 G CA -0.273 44.040 45.100 -1.312 0.000 0.952 9 G HN 0.344 nan 8.290 nan 0.000 0.441 10 Y N 1.167 121.163 120.300 -0.507 0.000 2.397 10 Y HA 0.268 4.818 4.550 -0.000 0.000 0.335 10 Y C -0.165 175.628 175.900 -0.179 0.000 1.213 10 Y CA 0.343 58.315 58.100 -0.214 0.000 1.391 10 Y CB 1.040 39.474 38.460 -0.044 0.000 1.293 10 Y HN 0.514 nan 8.280 nan 0.000 0.557 11 Y N 5.031 125.226 120.300 -0.175 0.000 2.363 11 Y HA 0.324 4.874 4.550 -0.000 0.000 0.325 11 Y C -1.750 173.907 175.900 -0.405 0.000 0.984 11 Y CA -2.035 55.967 58.100 -0.164 0.000 1.248 11 Y CB 0.278 38.743 38.460 0.008 0.000 1.116 11 Y HN 0.492 nan 8.280 nan 0.000 0.470 12 F N 8.312 127.559 119.950 -1.171 0.000 2.415 12 F HA 0.613 5.140 4.527 -0.000 0.000 0.348 12 F C -1.191 174.047 175.800 -0.937 0.000 1.119 12 F CA -1.290 55.980 58.000 -1.216 0.000 1.069 12 F CB 0.661 38.771 39.000 -1.484 0.000 1.124 12 F HN 0.456 nan 8.300 nan 0.000 0.472 13 I N 9.062 128.781 120.570 -1.419 0.000 2.497 13 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 13 I C -2.740 172.825 176.117 -0.920 0.000 1.060 13 I CA -2.494 58.234 61.300 -0.954 0.000 1.071 13 I CB 1.680 39.432 38.000 -0.414 0.000 1.216 13 I HN 0.400 nan 8.210 nan 0.000 0.442 14 P HA 0.145 nan 4.420 nan 0.000 0.268 14 P C 0.652 177.890 177.300 -0.103 0.000 1.208 14 P CA -0.049 62.785 63.100 -0.444 0.000 0.777 14 P CB 0.671 32.233 31.700 -0.231 0.000 0.875 15 T N 0.188 114.770 114.554 0.048 0.000 2.721 15 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 15 T C 1.963 176.715 174.700 0.087 0.000 1.038 15 T CA 2.289 64.466 62.100 0.129 0.000 1.145 15 T CB -1.348 67.626 68.868 0.176 0.000 0.858 15 T HN 0.631 nan 8.240 nan 0.000 0.459 16 N N 1.042 119.774 118.700 0.052 0.000 2.084 16 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 16 N C 1.903 177.441 175.510 0.047 0.000 1.030 16 N CA 1.676 54.752 53.050 0.044 0.000 0.849 16 N CB -0.885 37.618 38.487 0.028 0.000 1.012 16 N HN 0.617 nan 8.380 nan 0.000 0.423 17 Q N -0.749 119.069 119.800 0.031 0.000 2.224 17 Q HA 0.129 4.469 4.340 -0.000 0.000 0.203 17 Q C 2.011 178.107 176.000 0.160 0.000 0.970 17 Q CA 0.886 56.726 55.803 0.060 0.000 0.865 17 Q CB -0.053 28.694 28.738 0.016 0.000 0.922 17 Q HN 0.729 nan 8.270 nan 0.000 0.445 18 I N 0.793 121.456 120.570 0.154 0.000 2.277 18 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 18 I C 1.470 177.680 176.117 0.154 0.000 1.094 18 I CA 0.587 62.007 61.300 0.199 0.000 1.393 18 I CB -0.184 37.926 38.000 0.183 0.000 1.078 18 I HN 0.159 nan 8.210 nan 0.000 0.417 19 N N 1.198 119.961 118.700 0.105 0.000 2.519 19 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 19 N C 0.740 176.297 175.510 0.077 0.000 1.062 19 N CA 0.909 54.004 53.050 0.074 0.000 0.910 19 N CB -0.261 38.261 38.487 0.059 0.000 0.958 19 N HN 0.387 nan 8.380 nan 0.000 0.445 20 N N -0.512 118.245 118.700 0.094 0.000 2.238 20 N HA -0.025 4.715 4.740 -0.000 0.000 0.235 20 N C -0.599 174.957 175.510 0.077 0.000 1.209 20 N CA -0.332 52.758 53.050 0.067 0.000 0.879 20 N CB 0.201 38.709 38.487 0.034 0.000 1.136 20 N HN 0.166 nan 8.380 nan 0.000 0.517 21 Y N 2.336 122.652 120.300 0.027 0.000 2.996 21 Y HA -0.097 4.453 4.550 -0.000 0.000 0.347 21 Y C 0.590 176.508 175.900 0.030 0.000 1.276 21 Y CA 0.970 59.094 58.100 0.039 0.000 1.601 21 Y CB 0.256 38.745 38.460 0.049 0.000 1.193 21 Y HN -0.115 nan 8.280 nan 0.000 0.582 22 T N 5.561 119.705 114.554 -0.683 0.000 3.041 22 T HA 0.274 4.624 4.350 -0.000 0.000 0.321 22 T C -0.248 174.119 174.700 -0.555 0.000 1.184 22 T CA -0.741 61.100 62.100 -0.431 0.000 1.050 22 T CB 1.028 69.778 68.868 -0.197 0.000 1.159 22 T HN 0.738 nan 8.240 nan 0.000 0.469 23 E N 2.194 122.199 120.200 -0.326 0.000 2.444 23 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 23 E C 0.775 177.298 176.600 -0.129 0.000 1.041 23 E CA 0.174 56.446 56.400 -0.214 0.000 0.883 23 E CB 0.498 30.157 29.700 -0.067 0.000 1.024 23 E HN 0.750 nan 8.360 nan 0.000 0.470 24 T N -2.213 112.269 114.554 -0.120 0.000 3.200 24 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 24 T C -0.059 174.600 174.700 -0.069 0.000 1.009 24 T CA -0.486 61.567 62.100 -0.077 0.000 0.907 24 T CB 0.357 69.192 68.868 -0.054 0.000 1.120 24 T HN -0.182 nan 8.240 nan 0.000 0.534 25 D N 1.824 122.173 120.400 -0.084 0.000 2.328 25 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 25 D C 1.321 177.587 176.300 -0.057 0.000 1.324 25 D CA -0.038 53.925 54.000 -0.062 0.000 0.966 25 D CB 1.583 42.349 40.800 -0.057 0.000 1.324 25 D HN 0.207 nan 8.370 nan 0.000 0.549 26 T N -1.001 113.528 114.554 -0.041 0.000 2.946 26 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 26 T C 1.693 176.387 174.700 -0.011 0.000 1.104 26 T CA 1.582 63.669 62.100 -0.020 0.000 1.114 26 T CB -0.077 68.786 68.868 -0.008 0.000 0.867 26 T HN 0.215 nan 8.240 nan 0.000 0.513 27 S N 0.046 115.735 115.700 -0.019 0.000 2.489 27 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 27 S C 1.700 176.290 174.600 -0.016 0.000 0.995 27 S CA 0.414 58.605 58.200 -0.015 0.000 0.934 27 S CB -0.284 62.907 63.200 -0.015 0.000 0.771 27 S HN 0.443 nan 8.310 nan 0.000 0.522 28 V N 0.206 120.104 119.914 -0.025 0.000 2.743 28 V HA 0.344 4.464 4.120 -0.000 0.000 0.237 28 V C 0.439 176.517 176.094 -0.027 0.000 1.113 28 V CA 0.257 62.541 62.300 -0.027 0.000 1.141 28 V CB 0.329 32.129 31.823 -0.039 0.000 0.873 28 V HN 0.373 nan 8.190 nan 0.000 0.486 29 V N 2.138 122.022 119.914 -0.049 0.000 2.325 29 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 29 V C -1.867 174.229 176.094 0.004 0.000 1.016 29 V CA -1.026 61.254 62.300 -0.034 0.000 0.818 29 V CB 1.372 33.106 31.823 -0.148 0.000 1.019 29 V HN 0.290 nan 8.190 nan 0.000 0.434 30 P HA -0.092 nan 4.420 nan 0.000 0.215 30 P C 0.250 177.666 177.300 0.193 0.000 1.153 30 P CA 1.256 64.419 63.100 0.105 0.000 0.853 30 P CB 0.222 31.993 31.700 0.118 0.000 0.788 31 F N 0.693 120.689 119.950 0.077 0.000 2.660 31 F HA 0.393 4.920 4.527 -0.000 0.000 0.352 31 F C -2.499 173.449 175.800 0.246 0.000 1.257 31 F CA -2.822 55.269 58.000 0.152 0.000 1.200 31 F CB 0.948 40.069 39.000 0.202 0.000 1.473 31 F HN -0.163 nan 8.300 nan 0.000 0.561 32 P HA 0.065 nan 4.420 nan 0.000 0.274 32 P C 1.002 178.456 177.300 0.256 0.000 1.256 32 P CA -0.120 63.115 63.100 0.226 0.000 0.795 32 P CB 1.855 33.523 31.700 -0.053 0.000 1.038 33 V N 0.823 120.990 119.914 0.421 0.000 2.469 33 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 33 V C 2.599 178.726 176.094 0.056 0.000 1.064 33 V CA 2.718 65.136 62.300 0.196 0.000 1.066 33 V CB -1.804 30.132 31.823 0.188 0.000 0.667 33 V HN 0.716 nan 8.190 nan 0.000 0.461 34 S N 0.070 115.802 115.700 0.053 0.000 2.493 34 S HA -0.202 4.268 4.470 -0.000 0.000 0.243 34 S C 1.694 176.233 174.600 -0.102 0.000 0.991 34 S CA 1.304 59.494 58.200 -0.017 0.000 0.957 34 S CB -0.657 62.535 63.200 -0.013 0.000 0.756 34 S HN 0.667 nan 8.310 nan 0.000 0.521 35 N N 1.359 119.927 118.700 -0.220 0.000 2.309 35 N HA 0.091 4.831 4.740 -0.000 0.000 0.182 35 N C 0.186 175.598 175.510 -0.164 0.000 1.018 35 N CA 0.698 53.523 53.050 -0.374 0.000 0.876 35 N CB -0.163 37.640 38.487 -1.139 0.000 0.972 35 N HN 0.502 nan 8.380 nan 0.000 0.434 36 I N 2.427 122.958 120.570 -0.066 0.000 2.243 36 I HA -0.000 4.169 4.170 -0.000 0.000 0.297 36 I C 0.797 176.902 176.117 -0.020 0.000 1.161 36 I CA -0.312 61.000 61.300 0.019 0.000 1.298 36 I CB 0.158 38.179 38.000 0.035 0.000 1.475 36 I HN -0.047 nan 8.210 nan 0.000 0.561 37 T N 2.699 117.232 114.554 -0.035 0.000 2.766 37 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 37 T C -1.626 173.001 174.700 -0.122 0.000 1.024 37 T CA -1.471 60.579 62.100 -0.083 0.000 1.018 37 T CB 0.784 69.610 68.868 -0.071 0.000 1.002 37 T HN 0.183 nan 8.240 nan 0.000 0.532 38 P HA -0.130 nan 4.420 nan 0.000 0.216 38 P C 1.713 178.949 177.300 -0.106 0.000 1.154 38 P CA 1.814 64.700 63.100 -0.358 0.000 0.865 38 P CB -0.360 31.011 31.700 -0.549 0.000 0.789 39 A N -0.323 122.454 122.820 -0.071 0.000 1.902 39 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 39 A C 2.074 179.665 177.584 0.012 0.000 1.181 39 A CA 1.813 53.840 52.037 -0.016 0.000 0.623 39 A CB -0.997 17.993 19.000 -0.016 0.000 0.818 39 A HN 0.171 nan 8.150 nan 0.000 0.443 40 K N -0.356 120.053 120.400 0.016 0.000 2.097 40 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 40 K C 2.244 178.887 176.600 0.073 0.000 1.050 40 K CA 0.938 57.258 56.287 0.056 0.000 0.938 40 K CB -0.286 32.259 32.500 0.075 0.000 0.718 40 K HN 0.428 nan 8.250 nan 0.000 0.442 41 A N 2.014 124.866 122.820 0.053 0.000 1.972 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 41 A C 1.737 179.370 177.584 0.081 0.000 1.169 41 A CA 1.407 53.489 52.037 0.075 0.000 0.635 41 A CB -0.232 18.821 19.000 0.089 0.000 0.810 41 A HN 0.203 nan 8.150 nan 0.000 0.446 42 K N -0.380 120.062 120.400 0.071 0.000 2.366 42 K HA -0.059 4.260 4.320 -0.000 0.000 0.198 42 K C 1.673 178.317 176.600 0.074 0.000 1.044 42 K CA 1.022 57.350 56.287 0.069 0.000 0.973 42 K CB -0.043 32.492 32.500 0.059 0.000 0.767 42 K HN 0.636 nan 8.250 nan 0.000 0.475 43 Q N 0.295 120.144 119.800 0.082 0.000 2.425 43 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 43 Q C 0.067 176.147 176.000 0.134 0.000 0.933 43 Q CA 0.270 56.131 55.803 0.096 0.000 0.939 43 Q CB 0.191 28.979 28.738 0.084 0.000 1.044 43 Q HN 0.201 nan 8.270 nan 0.000 0.513 44 L N -0.281 121.019 121.223 0.128 0.000 2.334 44 L HA 0.273 4.613 4.340 -0.000 0.000 0.270 44 L C 1.142 178.077 176.870 0.109 0.000 1.018 44 L CA -0.258 54.667 54.840 0.140 0.000 0.811 44 L CB 1.631 43.770 42.059 0.134 0.000 1.271 44 L HN -0.010 nan 8.230 nan 0.000 0.443 45 T N -3.983 110.654 114.554 0.139 0.000 2.978 45 T HA 0.275 4.625 4.350 -0.000 0.000 0.248 45 T C 0.206 174.919 174.700 0.021 0.000 1.018 45 T CA 0.124 62.297 62.100 0.121 0.000 1.026 45 T CB 0.080 69.089 68.868 0.236 0.000 1.032 45 T HN 0.530 nan 8.240 nan 0.000 0.485 46 H N -0.511 118.542 119.070 -0.028 0.000 2.996 46 H HA 0.694 5.250 4.556 -0.000 0.000 0.368 46 H C -1.386 173.885 175.328 -0.095 0.000 1.185 46 H CA -1.085 54.933 56.048 -0.050 0.000 1.160 46 H CB 1.632 31.337 29.762 -0.095 0.000 1.820 46 H HN 0.146 nan 8.280 nan 0.000 0.547 47 I N 2.227 122.837 120.570 0.067 0.000 2.476 47 I HA 0.220 4.390 4.170 -0.000 0.000 0.281 47 I C -0.630 175.502 176.117 0.025 0.000 1.040 47 I CA -0.339 60.968 61.300 0.011 0.000 1.094 47 I CB 1.097 39.136 38.000 0.064 0.000 1.219 47 I HN 0.524 nan 8.210 nan 0.000 0.450 48 N N 6.481 125.080 118.700 -0.169 0.000 2.420 48 N HA 0.229 4.969 4.740 -0.000 0.000 0.249 48 N C -0.654 174.869 175.510 0.021 0.000 1.033 48 N CA -0.524 52.404 53.050 -0.202 0.000 0.944 48 N CB 1.106 39.104 38.487 -0.814 0.000 1.113 48 N HN 0.375 nan 8.380 nan 0.000 0.502 49 F N 2.734 122.736 119.950 0.087 0.000 2.506 49 F HA 0.090 4.617 4.527 -0.000 0.000 0.371 49 F C -0.085 175.749 175.800 0.057 0.000 1.078 49 F CA -0.033 58.070 58.000 0.172 0.000 1.195 49 F CB 0.399 39.600 39.000 0.335 0.000 1.099 49 F HN 0.224 nan 8.300 nan 0.000 0.548 50 S N 6.141 121.402 115.700 -0.732 0.000 2.526 50 S HA 0.700 5.169 4.470 -0.000 0.000 0.293 50 S C -1.295 172.978 174.600 -0.545 0.000 1.092 50 S CA -0.524 57.298 58.200 -0.630 0.000 0.980 50 S CB 1.464 64.042 63.200 -1.036 0.000 1.048 50 S HN 0.463 nan 8.310 nan 0.000 0.483 51 F N 1.038 121.079 119.950 0.152 0.000 2.577 51 F HA 0.680 5.207 4.527 -0.000 0.000 0.318 51 F C -0.534 175.435 175.800 0.282 0.000 1.065 51 F CA -0.951 57.209 58.000 0.268 0.000 0.929 51 F CB 1.229 40.430 39.000 0.335 0.000 1.237 51 F HN 0.317 nan 8.300 nan 0.000 0.468 52 L N 1.367 122.857 121.223 0.446 0.000 2.322 52 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 52 L C -0.482 176.532 176.870 0.239 0.000 1.012 52 L CA -0.274 54.654 54.840 0.146 0.000 0.815 52 L CB 1.536 43.535 42.059 -0.099 0.000 1.295 52 L HN 0.581 nan 8.230 nan 0.000 0.438 53 D N -0.288 120.129 120.400 0.028 0.000 2.689 53 D HA 0.554 5.194 4.640 -0.000 0.000 0.255 53 D C -1.254 174.954 176.300 -0.155 0.000 1.113 53 D CA -0.296 53.655 54.000 -0.082 0.000 1.115 53 D CB 1.402 41.883 40.800 -0.532 0.000 1.334 53 D HN 0.277 nan 8.370 nan 0.000 0.621 54 I N 2.384 122.728 120.570 -0.377 0.000 2.411 54 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 54 I C -0.162 175.721 176.117 -0.391 0.000 1.012 54 I CA -0.898 60.097 61.300 -0.508 0.000 1.119 54 I CB 1.115 38.437 38.000 -1.129 0.000 1.261 54 I HN 0.334 nan 8.210 nan 0.000 0.448 55 N N 3.634 122.195 118.700 -0.233 0.000 2.322 55 N HA 0.046 4.786 4.740 -0.000 0.000 0.270 55 N C 1.031 176.437 175.510 -0.172 0.000 1.286 55 N CA -0.288 52.659 53.050 -0.172 0.000 0.948 55 N CB 0.295 38.727 38.487 -0.093 0.000 1.164 55 N HN 0.509 nan 8.380 nan 0.000 0.551 56 S N -1.670 113.957 115.700 -0.121 0.000 2.474 56 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 56 S C 0.805 175.350 174.600 -0.091 0.000 0.997 56 S CA 0.388 58.524 58.200 -0.106 0.000 0.949 56 S CB -0.588 62.569 63.200 -0.073 0.000 0.766 56 S HN 0.584 nan 8.310 nan 0.000 0.517 57 N N 1.675 120.330 118.700 -0.075 0.000 2.449 57 N HA 0.226 4.966 4.740 -0.000 0.000 0.191 57 N C 0.204 175.675 175.510 -0.064 0.000 1.161 57 N CA 0.255 53.274 53.050 -0.052 0.000 0.863 57 N CB -0.334 38.137 38.487 -0.026 0.000 0.980 57 N HN 0.452 nan 8.380 nan 0.000 0.458 58 L N 0.091 121.243 121.223 -0.119 0.000 3.737 58 L HA -0.272 4.068 4.340 -0.000 0.000 0.418 58 L C -0.369 176.448 176.870 -0.088 0.000 1.216 58 L CA 1.013 55.751 54.840 -0.171 0.000 0.915 58 L CB -1.708 40.263 42.059 -0.147 0.000 1.834 58 L HN 0.215 nan 8.230 nan 0.000 0.943 59 E N -0.920 119.257 120.200 -0.038 0.000 2.299 59 E HA 0.405 4.755 4.350 -0.000 0.000 0.265 59 E C -0.402 176.256 176.600 0.095 0.000 0.911 59 E CA -0.831 55.628 56.400 0.099 0.000 0.789 59 E CB 2.587 32.324 29.700 0.061 0.000 1.246 59 E HN 0.272 nan 8.360 nan 0.000 0.427 60 C N 1.715 121.140 119.300 0.207 0.000 2.662 60 C HA 0.686 5.146 4.460 -0.000 0.000 0.420 60 C C -0.044 174.970 174.990 0.041 0.000 1.314 60 C CA 0.232 59.343 59.018 0.154 0.000 1.963 60 C CB -1.364 26.486 27.740 0.184 0.000 2.686 60 C HN 0.667 nan 8.230 nan 0.000 0.609 61 A N 4.679 127.489 122.820 -0.016 0.000 2.590 61 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 61 A C -1.428 176.141 177.584 -0.025 0.000 1.046 61 A CA -0.659 51.378 52.037 0.000 0.000 0.684 61 A CB -0.053 18.974 19.000 0.046 0.000 1.279 61 A HN 0.935 nan 8.150 nan 0.000 0.415 62 W N 0.904 122.175 121.300 -0.048 0.000 2.137 62 W HA 0.396 5.056 4.660 -0.000 0.000 0.344 62 W C 0.703 177.231 176.519 0.014 0.000 1.286 62 W CA 1.198 58.538 57.345 -0.007 0.000 1.240 62 W CB 0.404 29.837 29.460 -0.045 0.000 1.141 62 W HN 0.810 nan 8.180 nan 0.000 0.579 63 D N 2.465 123.061 120.400 0.327 0.000 2.586 63 D HA -0.059 4.581 4.640 -0.000 0.000 0.234 63 D C -1.390 175.026 176.300 0.193 0.000 1.132 63 D CA -0.522 53.607 54.000 0.214 0.000 0.860 63 D CB 1.058 42.051 40.800 0.321 0.000 1.159 63 D HN -0.035 nan 8.370 nan 0.000 0.490 64 P HA -0.189 nan 4.420 nan 0.000 0.216 64 P C 0.576 177.930 177.300 0.090 0.000 1.154 64 P CA 1.837 64.990 63.100 0.089 0.000 0.865 64 P CB 0.049 31.782 31.700 0.056 0.000 0.789 65 A N -1.675 121.208 122.820 0.104 0.000 2.261 65 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 65 A C 0.748 178.386 177.584 0.090 0.000 1.223 65 A CA 0.637 52.728 52.037 0.090 0.000 0.833 65 A CB -1.209 17.850 19.000 0.099 0.000 0.830 65 A HN 0.125 nan 8.150 nan 0.000 0.483 66 T N 1.395 116.011 114.554 0.104 0.000 2.856 66 T HA 0.137 4.487 4.350 -0.000 0.000 0.292 66 T C 0.284 174.978 174.700 -0.010 0.000 0.980 66 T CA -0.452 61.693 62.100 0.075 0.000 1.091 66 T CB 0.598 69.545 68.868 0.132 0.000 0.936 66 T HN 0.370 nan 8.240 nan 0.000 0.503 67 N N 2.565 121.246 118.700 -0.033 0.000 2.448 67 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 67 N C 0.782 176.200 175.510 -0.153 0.000 1.136 67 N CA -0.136 52.877 53.050 -0.063 0.000 0.953 67 N CB 0.777 39.244 38.487 -0.033 0.000 1.251 67 N HN 0.598 nan 8.380 nan 0.000 0.502 68 D N 3.707 124.004 120.400 -0.172 0.000 2.133 68 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 68 D C 1.618 177.780 176.300 -0.229 0.000 1.001 68 D CA 1.997 55.844 54.000 -0.254 0.000 0.844 68 D CB 0.200 40.908 40.800 -0.153 0.000 0.944 68 D HN 0.640 nan 8.370 nan 0.000 0.447 69 A N 0.357 123.086 122.820 -0.150 0.000 1.883 69 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 69 A C 2.150 179.654 177.584 -0.134 0.000 1.186 69 A CA 1.560 53.521 52.037 -0.127 0.000 0.624 69 A CB -0.423 18.527 19.000 -0.084 0.000 0.822 69 A HN 0.110 nan 8.150 nan 0.000 0.444 70 K N -0.294 120.034 120.400 -0.120 0.000 2.057 70 K HA -0.049 4.270 4.320 -0.000 0.000 0.206 70 K C 2.341 178.830 176.600 -0.185 0.000 1.050 70 K CA 1.227 57.455 56.287 -0.099 0.000 0.935 70 K CB -0.671 31.809 32.500 -0.033 0.000 0.715 70 K HN 0.453 nan 8.250 nan 0.000 0.439 71 A N 1.853 124.496 122.820 -0.295 0.000 1.865 71 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 71 A C 2.199 179.551 177.584 -0.386 0.000 1.191 71 A CA 1.534 53.267 52.037 -0.506 0.000 0.623 71 A CB -0.483 17.797 19.000 -1.199 0.000 0.826 71 A HN 0.280 nan 8.150 nan 0.000 0.444 72 R N -0.826 119.508 120.500 -0.278 0.000 2.152 72 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 72 R C 1.817 178.017 176.300 -0.167 0.000 1.117 72 R CA 1.401 57.407 56.100 -0.157 0.000 0.981 72 R CB -0.366 29.829 30.300 -0.175 0.000 0.870 72 R HN 0.661 nan 8.270 nan 0.000 0.451 73 D N 0.118 120.414 120.400 -0.174 0.000 2.149 73 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 73 D C 1.721 177.898 176.300 -0.205 0.000 0.972 73 D CA 0.666 54.574 54.000 -0.153 0.000 0.835 73 D CB 0.267 40.997 40.800 -0.117 0.000 0.966 73 D HN -0.081 nan 8.370 nan 0.000 0.476 74 V N -0.186 119.554 119.914 -0.290 0.000 2.358 74 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 74 V C 2.550 178.556 176.094 -0.146 0.000 1.047 74 V CA 1.116 63.209 62.300 -0.345 0.000 1.035 74 V CB -0.220 31.410 31.823 -0.321 0.000 0.658 74 V HN 0.141 nan 8.190 nan 0.000 0.452 75 V N 0.571 120.387 119.914 -0.162 0.000 2.358 75 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 75 V C 2.078 178.092 176.094 -0.132 0.000 1.047 75 V CA 2.256 64.457 62.300 -0.165 0.000 1.035 75 V CB -0.982 30.667 31.823 -0.291 0.000 0.658 75 V HN 0.629 nan 8.190 nan 0.000 0.452 76 N N -0.138 118.483 118.700 -0.132 0.000 2.166 76 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 76 N C 2.033 177.509 175.510 -0.057 0.000 1.019 76 N CA 1.133 54.123 53.050 -0.101 0.000 0.856 76 N CB -0.160 38.268 38.487 -0.099 0.000 0.993 76 N HN 0.448 nan 8.380 nan 0.000 0.426 77 R N 0.839 121.308 120.500 -0.051 0.000 2.081 77 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 77 R C 2.240 178.549 176.300 0.015 0.000 1.131 77 R CA 0.951 57.046 56.100 -0.008 0.000 0.960 77 R CB -0.388 29.911 30.300 -0.002 0.000 0.856 77 R HN 0.233 nan 8.270 nan 0.000 0.436 78 L N 0.142 121.376 121.223 0.018 0.000 1.994 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 78 L C 2.694 179.588 176.870 0.040 0.000 1.071 78 L CA 1.921 56.788 54.840 0.046 0.000 0.745 78 L CB -0.926 41.198 42.059 0.109 0.000 0.892 78 L HN 0.398 nan 8.230 nan 0.000 0.431 79 T N -2.676 111.883 114.554 0.008 0.000 2.962 79 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 79 T C 1.854 176.553 174.700 -0.002 0.000 1.088 79 T CA 0.813 62.914 62.100 0.002 0.000 1.127 79 T CB -0.341 68.504 68.868 -0.038 0.000 0.883 79 T HN 0.326 nan 8.240 nan 0.000 0.493 80 A N 1.880 124.699 122.820 -0.001 0.000 1.972 80 A HA 0.173 4.493 4.320 -0.000 0.000 0.219 80 A C 2.359 179.956 177.584 0.022 0.000 1.169 80 A CA 1.050 53.086 52.037 -0.002 0.000 0.635 80 A CB -0.909 18.100 19.000 0.014 0.000 0.810 80 A HN 0.563 nan 8.150 nan 0.000 0.446 81 L N -0.837 120.429 121.223 0.070 0.000 2.263 81 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 81 L C 2.262 179.193 176.870 0.101 0.000 1.111 81 L CA 1.471 56.399 54.840 0.147 0.000 0.773 81 L CB -0.454 41.669 42.059 0.107 0.000 0.906 81 L HN 0.389 nan 8.230 nan 0.000 0.439 82 K N 0.170 120.584 120.400 0.023 0.000 2.283 82 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 82 K C 2.123 178.681 176.600 -0.071 0.000 1.048 82 K CA 0.970 57.253 56.287 -0.007 0.000 0.948 82 K CB -0.171 32.323 32.500 -0.011 0.000 0.742 82 K HN 0.287 nan 8.250 nan 0.000 0.458 83 A N 0.887 123.599 122.820 -0.180 0.000 2.125 83 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 83 A C 1.173 178.519 177.584 -0.397 0.000 1.156 83 A CA 1.160 53.009 52.037 -0.314 0.000 0.671 83 A CB -0.397 18.346 19.000 -0.429 0.000 0.794 83 A HN 0.307 nan 8.150 nan 0.000 0.459 84 H N -1.984 117.089 119.070 0.005 0.000 2.586 84 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 84 H C -0.352 174.982 175.328 0.010 0.000 0.997 84 H CA 0.356 56.409 56.048 0.008 0.000 1.177 84 H CB 0.380 30.148 29.762 0.011 0.000 1.471 84 H HN 0.488 nan 8.280 nan 0.000 0.538 85 N N 0.984 119.727 118.700 0.073 0.000 2.747 85 N HA 0.058 4.798 4.740 -0.000 0.000 0.262 85 N C -2.471 173.047 175.510 0.013 0.000 1.261 85 N CA -1.245 51.835 53.050 0.050 0.000 0.809 85 N CB 1.572 40.099 38.487 0.066 0.000 1.450 85 N HN -0.135 nan 8.380 nan 0.000 0.560 86 P HA 0.062 nan 4.420 nan 0.000 0.239 86 P C 0.141 177.427 177.300 -0.022 0.000 1.184 86 P CA 0.528 63.618 63.100 -0.016 0.000 0.760 86 P CB 0.449 32.140 31.700 -0.015 0.000 0.884 87 S N -0.976 114.714 115.700 -0.018 0.000 2.526 87 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 87 S C 0.643 175.201 174.600 -0.069 0.000 1.017 87 S CA -0.405 57.775 58.200 -0.034 0.000 0.930 87 S CB -0.226 62.967 63.200 -0.011 0.000 0.856 87 S HN 0.083 nan 8.310 nan 0.000 0.497 88 L N 3.485 124.682 121.223 -0.044 0.000 2.490 88 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 88 L C -0.023 176.799 176.870 -0.081 0.000 1.201 88 L CA 0.629 55.436 54.840 -0.055 0.000 0.869 88 L CB 0.172 42.234 42.059 0.005 0.000 1.123 88 L HN 0.022 nan 8.230 nan 0.000 0.484 89 R N 5.767 126.183 120.500 -0.141 0.000 2.534 89 R HA 0.507 4.847 4.340 -0.000 0.000 0.301 89 R C -1.134 175.196 176.300 0.050 0.000 0.961 89 R CA -0.929 55.127 56.100 -0.074 0.000 0.871 89 R CB 1.582 31.768 30.300 -0.190 0.000 1.170 89 R HN 0.501 nan 8.270 nan 0.000 0.446 90 I N 5.241 125.904 120.570 0.155 0.000 2.282 90 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 90 I C 0.379 176.747 176.117 0.419 0.000 1.090 90 I CA -0.061 61.400 61.300 0.268 0.000 1.231 90 I CB 0.549 38.716 38.000 0.279 0.000 1.434 90 I HN 0.521 nan 8.210 nan 0.000 0.487 91 M N 6.298 126.064 119.600 0.277 0.000 2.371 91 M HA 0.478 4.958 4.480 -0.000 0.000 0.301 91 M C -0.321 176.001 176.300 0.037 0.000 1.173 91 M CA -0.524 54.869 55.300 0.156 0.000 1.020 91 M CB 1.419 34.029 32.600 0.017 0.000 1.490 91 M HN 0.353 nan 8.290 nan 0.000 0.485 92 F N -1.013 118.676 119.950 -0.435 0.000 2.532 92 F HA 0.741 5.268 4.527 -0.000 0.000 0.321 92 F C -0.472 175.206 175.800 -0.203 0.000 1.089 92 F CA -0.991 56.661 58.000 -0.581 0.000 0.926 92 F CB 1.401 39.440 39.000 -1.601 0.000 1.168 92 F HN 0.488 nan 8.300 nan 0.000 0.459 93 S N 3.664 119.395 115.700 0.052 0.000 2.454 93 S HA 0.697 5.167 4.470 -0.000 0.000 0.306 93 S C -0.811 174.020 174.600 0.385 0.000 1.100 93 S CA -0.675 57.638 58.200 0.187 0.000 1.087 93 S CB 0.475 63.971 63.200 0.493 0.000 1.019 93 S HN 0.626 nan 8.310 nan 0.000 0.480 94 I N 5.059 125.797 120.570 0.280 0.000 2.312 94 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 94 I C 0.995 177.304 176.117 0.319 0.000 1.008 94 I CA -0.038 61.468 61.300 0.344 0.000 1.226 94 I CB 0.795 38.980 38.000 0.308 0.000 1.371 94 I HN 0.973 nan 8.210 nan 0.000 0.468 95 G N 4.227 113.175 108.800 0.247 0.000 2.253 95 G HA2 0.377 4.337 3.960 -0.000 0.000 0.190 95 G HA3 0.377 4.337 3.960 -0.000 0.000 0.190 95 G C -0.156 174.245 174.900 -0.831 0.000 1.274 95 G CA 0.037 45.067 45.100 -0.117 0.000 1.275 95 G HN 1.368 nan 8.290 nan 0.000 0.518 96 G N -2.015 106.136 108.800 -1.081 0.000 2.619 96 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 96 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 96 G C 0.652 175.078 174.900 -0.789 0.000 1.256 96 G CA 0.434 44.618 45.100 -1.526 0.000 0.826 96 G HN 1.908 nan 8.290 nan 0.000 0.619 97 W N 0.732 121.598 121.300 -0.723 0.000 2.333 97 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 97 W C 2.021 178.302 176.519 -0.396 0.000 1.215 97 W CA 2.630 59.665 57.345 -0.516 0.000 1.278 97 W CB -0.332 28.869 29.460 -0.431 0.000 1.154 97 W HN 0.712 nan 8.180 nan 0.000 0.486 98 Y N 0.528 120.587 120.300 -0.400 0.000 2.151 98 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 98 Y C 2.365 178.057 175.900 -0.346 0.000 1.166 98 Y CA 2.731 60.610 58.100 -0.369 0.000 1.163 98 Y CB -1.156 37.092 38.460 -0.353 0.000 0.974 98 Y HN -0.088 nan 8.280 nan 0.000 0.511 99 Y N -0.928 119.120 120.300 -0.421 0.000 2.231 99 Y HA -0.033 4.517 4.550 -0.000 0.000 0.294 99 Y C 2.822 178.355 175.900 -0.612 0.000 1.120 99 Y CA 1.080 58.915 58.100 -0.441 0.000 1.141 99 Y CB -1.143 37.200 38.460 -0.195 0.000 1.022 99 Y HN 0.228 nan 8.280 nan 0.000 0.523 100 S N 0.131 115.423 115.700 -0.681 0.000 2.556 100 S HA 0.061 4.530 4.470 -0.000 0.000 0.216 100 S C 0.370 174.595 174.600 -0.625 0.000 0.970 100 S CA -0.356 57.251 58.200 -0.989 0.000 0.912 100 S CB -1.338 61.001 63.200 -1.435 0.000 0.790 100 S HN 0.485 nan 8.310 nan 0.000 0.504 101 N N 1.608 119.804 118.700 -0.841 0.000 2.453 101 N HA 0.081 4.821 4.740 -0.000 0.000 0.253 101 N C 0.233 175.362 175.510 -0.635 0.000 1.252 101 N CA -0.046 52.389 53.050 -1.026 0.000 0.917 101 N CB 0.222 37.393 38.487 -2.194 0.000 1.117 101 N HN -0.186 nan 8.380 nan 0.000 0.442 102 D N 0.739 120.796 120.400 -0.572 0.000 2.218 102 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 102 D C 1.009 176.879 176.300 -0.717 0.000 1.007 102 D CA 1.600 55.114 54.000 -0.810 0.000 0.879 102 D CB -0.096 40.466 40.800 -0.397 0.000 0.918 102 D HN 0.590 nan 8.370 nan 0.000 0.449 103 L N -0.582 120.361 121.223 -0.467 0.000 2.769 103 L HA 0.320 4.660 4.340 -0.000 0.000 0.240 103 L C 1.305 177.987 176.870 -0.314 0.000 1.163 103 L CA -0.490 54.163 54.840 -0.311 0.000 0.962 103 L CB 0.560 42.505 42.059 -0.189 0.000 1.258 103 L HN -0.122 nan 8.230 nan 0.000 0.513 104 G N 0.091 108.636 108.800 -0.424 0.000 2.572 104 G HA2 0.279 4.239 3.960 -0.000 0.000 0.261 104 G HA3 0.279 4.239 3.960 -0.000 0.000 0.261 104 G C 1.272 175.976 174.900 -0.328 0.000 1.197 104 G CA 0.103 44.921 45.100 -0.470 0.000 0.870 104 G HN -0.002 nan 8.290 nan 0.000 0.548 105 V N -1.249 118.424 119.914 -0.403 0.000 2.380 105 V HA -0.137 3.983 4.120 -0.000 0.000 0.251 105 V C 1.925 177.940 176.094 -0.131 0.000 1.063 105 V CA 2.442 64.606 62.300 -0.226 0.000 1.055 105 V CB -0.619 31.087 31.823 -0.195 0.000 0.657 105 V HN 0.450 nan 8.190 nan 0.000 0.455 106 S N -1.010 114.619 115.700 -0.119 0.000 2.568 106 S HA 0.192 4.662 4.470 -0.000 0.000 0.232 106 S C 1.316 175.906 174.600 -0.016 0.000 0.975 106 S CA 0.395 58.560 58.200 -0.058 0.000 0.949 106 S CB -0.379 62.815 63.200 -0.011 0.000 0.829 106 S HN 0.854 nan 8.310 nan 0.000 0.479 107 H N 3.077 122.037 119.070 -0.183 0.000 2.357 107 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 107 H C 2.063 177.305 175.328 -0.144 0.000 1.108 107 H CA 2.024 57.941 56.048 -0.218 0.000 1.273 107 H CB -0.297 29.330 29.762 -0.225 0.000 1.367 107 H HN 0.415 nan 8.280 nan 0.000 0.498 108 A N 0.323 123.045 122.820 -0.163 0.000 1.972 108 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 108 A C 2.189 179.608 177.584 -0.275 0.000 1.169 108 A CA 1.617 53.539 52.037 -0.192 0.000 0.635 108 A CB -0.339 18.610 19.000 -0.085 0.000 0.810 108 A HN 0.588 nan 8.150 nan 0.000 0.446 109 N N -0.985 117.544 118.700 -0.286 0.000 2.244 109 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 109 N C 1.368 176.493 175.510 -0.643 0.000 1.016 109 N CA 1.509 54.315 53.050 -0.407 0.000 0.866 109 N CB -0.578 37.653 38.487 -0.425 0.000 0.980 109 N HN 0.658 nan 8.380 nan 0.000 0.430 110 Y N 0.743 120.565 120.300 -0.795 0.000 2.220 110 Y HA -0.009 4.540 4.550 -0.000 0.000 0.291 110 Y C 2.430 177.717 175.900 -1.021 0.000 1.129 110 Y CA 0.433 57.821 58.100 -1.187 0.000 1.161 110 Y CB -0.580 36.703 38.460 -1.963 0.000 0.997 110 Y HN -0.180 nan 8.280 nan 0.000 0.522 111 V N 0.489 120.040 119.914 -0.605 0.000 2.427 111 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 111 V C 1.809 177.820 176.094 -0.138 0.000 1.051 111 V CA 1.974 64.147 62.300 -0.211 0.000 1.048 111 V CB -0.474 31.254 31.823 -0.158 0.000 0.666 111 V HN 0.481 nan 8.190 nan 0.000 0.456 112 N N 0.489 119.060 118.700 -0.215 0.000 2.251 112 N HA 0.004 4.743 4.740 -0.000 0.000 0.181 112 N C 1.983 177.389 175.510 -0.173 0.000 1.019 112 N CA 1.388 54.346 53.050 -0.153 0.000 0.862 112 N CB -0.425 37.973 38.487 -0.148 0.000 0.992 112 N HN 0.436 nan 8.380 nan 0.000 0.429 113 A N 1.088 123.720 122.820 -0.313 0.000 1.958 113 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 113 A C 2.131 179.609 177.584 -0.177 0.000 1.178 113 A CA 2.107 53.932 52.037 -0.354 0.000 0.642 113 A CB -0.660 17.853 19.000 -0.811 0.000 0.816 113 A HN 0.249 nan 8.150 nan 0.000 0.453 114 V N -3.738 116.113 119.914 -0.106 0.000 3.621 114 V HA 0.223 4.342 4.120 -0.000 0.000 0.285 114 V C 1.628 177.770 176.094 0.080 0.000 1.346 114 V CA 1.092 63.432 62.300 0.068 0.000 1.104 114 V CB -0.321 31.635 31.823 0.222 0.000 0.913 114 V HN 0.449 nan 8.190 nan 0.000 0.432 115 K N 1.813 122.233 120.400 0.033 0.000 2.025 115 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 115 K C 1.162 177.785 176.600 0.038 0.000 1.049 115 K CA 1.791 58.101 56.287 0.038 0.000 0.933 115 K CB -0.060 32.447 32.500 0.011 0.000 0.714 115 K HN 0.765 nan 8.250 nan 0.000 0.438 116 T N -3.081 111.491 114.554 0.030 0.000 2.932 116 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 116 T C -2.375 172.347 174.700 0.037 0.000 1.039 116 T CA -2.137 59.981 62.100 0.030 0.000 1.024 116 T CB 1.838 70.717 68.868 0.018 0.000 1.090 116 T HN -0.212 nan 8.240 nan 0.000 0.496 117 P HA -0.055 nan 4.420 nan 0.000 0.216 117 P C 1.601 178.921 177.300 0.033 0.000 1.150 117 P CA 1.618 64.738 63.100 0.033 0.000 0.843 117 P CB -0.193 31.522 31.700 0.025 0.000 0.787 118 A N 0.012 122.848 122.820 0.026 0.000 1.873 118 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 118 A C 2.435 180.039 177.584 0.032 0.000 1.186 118 A CA 2.372 54.423 52.037 0.024 0.000 0.616 118 A CB -1.675 17.334 19.000 0.016 0.000 0.823 118 A HN 0.328 nan 8.150 nan 0.000 0.442 119 S N 0.073 115.792 115.700 0.031 0.000 2.368 119 S HA -0.211 4.258 4.470 -0.000 0.000 0.225 119 S C 2.039 176.692 174.600 0.088 0.000 1.030 119 S CA 1.327 59.549 58.200 0.036 0.000 0.999 119 S CB -0.534 62.669 63.200 0.006 0.000 0.844 119 S HN 0.600 nan 8.310 nan 0.000 0.459 120 R N 1.454 122.011 120.500 0.095 0.000 2.075 120 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 120 R C 2.821 179.191 176.300 0.117 0.000 1.126 120 R CA 1.217 57.407 56.100 0.150 0.000 0.963 120 R CB -0.857 29.510 30.300 0.111 0.000 0.858 120 R HN 0.591 nan 8.270 nan 0.000 0.435 121 A N 1.728 124.587 122.820 0.065 0.000 1.877 121 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 121 A C 2.117 179.719 177.584 0.030 0.000 1.186 121 A CA 1.619 53.675 52.037 0.032 0.000 0.620 121 A CB -0.383 18.630 19.000 0.022 0.000 0.822 121 A HN 0.241 nan 8.150 nan 0.000 0.443 122 K N -1.544 118.887 120.400 0.053 0.000 2.002 122 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 122 K C 1.867 178.517 176.600 0.083 0.000 1.048 122 K CA 1.707 58.026 56.287 0.053 0.000 0.930 122 K CB -0.396 32.134 32.500 0.051 0.000 0.714 122 K HN 0.355 nan 8.250 nan 0.000 0.438 123 F N 1.640 121.570 119.950 -0.034 0.000 2.069 123 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 123 F C 2.032 177.819 175.800 -0.022 0.000 1.113 123 F CA 1.605 59.579 58.000 -0.044 0.000 1.214 123 F CB -1.007 37.956 39.000 -0.062 0.000 0.978 123 F HN 0.137 nan 8.300 nan 0.000 0.474 124 A N 0.185 122.835 122.820 -0.282 0.000 1.903 124 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 124 A C 2.170 179.602 177.584 -0.254 0.000 1.191 124 A CA 2.250 54.070 52.037 -0.362 0.000 0.638 124 A CB -1.067 17.843 19.000 -0.150 0.000 0.823 124 A HN 0.678 nan 8.150 nan 0.000 0.451 125 Q N -0.240 119.480 119.800 -0.133 0.000 2.119 125 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 125 Q C 2.475 178.430 176.000 -0.075 0.000 0.972 125 Q CA 1.760 57.513 55.803 -0.082 0.000 0.847 125 Q CB -0.285 28.430 28.738 -0.038 0.000 0.903 125 Q HN 0.888 nan 8.270 nan 0.000 0.433 126 S N -0.130 115.526 115.700 -0.073 0.000 2.399 126 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 126 S C 2.148 176.722 174.600 -0.043 0.000 1.022 126 S CA 1.116 59.300 58.200 -0.027 0.000 0.983 126 S CB -0.702 62.516 63.200 0.030 0.000 0.803 126 S HN 0.406 nan 8.310 nan 0.000 0.480 127 C N 1.161 120.365 119.300 -0.160 0.000 2.432 127 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 127 C C 2.826 177.846 174.990 0.051 0.000 1.249 127 C CA 0.777 59.752 59.018 -0.072 0.000 1.725 127 C CB -1.376 26.174 27.740 -0.316 0.000 2.028 127 C HN 0.560 nan 8.230 nan 0.000 0.477 128 V N 0.858 120.747 119.914 -0.042 0.000 2.358 128 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 128 V C 2.546 178.639 176.094 -0.003 0.000 1.047 128 V CA 1.725 64.002 62.300 -0.039 0.000 1.035 128 V CB -0.738 31.033 31.823 -0.087 0.000 0.658 128 V HN 0.482 nan 8.190 nan 0.000 0.452 129 R N -0.195 120.306 120.500 0.003 0.000 2.083 129 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 129 R C 2.280 178.627 176.300 0.078 0.000 1.137 129 R CA 1.587 57.702 56.100 0.024 0.000 0.951 129 R CB -0.432 29.881 30.300 0.023 0.000 0.851 129 R HN 0.364 nan 8.270 nan 0.000 0.434 130 I N 0.960 121.587 120.570 0.095 0.000 2.179 130 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 130 I C 2.541 178.785 176.117 0.211 0.000 1.088 130 I CA 1.375 62.760 61.300 0.142 0.000 1.357 130 I CB -0.880 37.029 38.000 -0.152 0.000 1.051 130 I HN 0.300 nan 8.210 nan 0.000 0.409 131 M N 0.618 120.336 119.600 0.197 0.000 2.115 131 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 131 M C 2.240 178.667 176.300 0.211 0.000 1.071 131 M CA 1.975 57.493 55.300 0.363 0.000 1.100 131 M CB -0.208 32.571 32.600 0.298 0.000 1.292 131 M HN 0.001 nan 8.290 nan 0.000 0.415 132 K N 0.112 120.551 120.400 0.065 0.000 2.209 132 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 132 K C 1.537 178.138 176.600 0.001 0.000 1.048 132 K CA 1.687 57.980 56.287 0.011 0.000 0.940 132 K CB -0.636 31.846 32.500 -0.030 0.000 0.729 132 K HN 0.513 nan 8.250 nan 0.000 0.451 133 D N -0.816 119.594 120.400 0.017 0.000 2.123 133 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 133 D C 1.150 177.268 176.300 -0.303 0.000 0.976 133 D CA 0.957 54.887 54.000 -0.118 0.000 0.831 133 D CB 0.143 40.887 40.800 -0.093 0.000 0.974 133 D HN 0.158 nan 8.370 nan 0.000 0.469 134 Y N -0.899 119.348 120.300 -0.088 0.000 2.457 134 Y HA 0.315 4.865 4.550 -0.000 0.000 0.263 134 Y C 1.627 177.289 175.900 -0.396 0.000 1.164 134 Y CA 0.410 58.363 58.100 -0.245 0.000 1.274 134 Y CB 0.882 39.184 38.460 -0.263 0.000 1.097 134 Y HN 0.056 nan 8.280 nan 0.000 0.523 135 G N -0.369 108.349 108.800 -0.135 0.000 2.149 135 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 135 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 135 G C -0.075 174.785 174.900 -0.067 0.000 1.018 135 G CA -0.432 44.607 45.100 -0.103 0.000 0.728 135 G HN 0.133 nan 8.290 nan 0.000 0.508 136 F N 0.286 120.341 119.950 0.174 0.000 2.399 136 F HA 0.438 4.965 4.527 -0.000 0.000 0.313 136 F C 1.435 177.382 175.800 0.245 0.000 1.202 136 F CA -0.141 58.000 58.000 0.234 0.000 1.192 136 F CB 0.560 39.793 39.000 0.389 0.000 1.256 136 F HN 0.000 nan 8.300 nan 0.000 0.558 137 D N -0.173 120.526 120.400 0.498 0.000 2.433 137 D HA 0.299 4.939 4.640 -0.000 0.000 0.211 137 D C 0.489 177.030 176.300 0.402 0.000 1.114 137 D CA 0.420 54.674 54.000 0.424 0.000 0.837 137 D CB 0.901 41.855 40.800 0.255 0.000 0.984 137 D HN 0.602 nan 8.370 nan 0.000 0.505 138 G N -0.206 108.775 108.800 0.301 0.000 2.338 138 G HA2 0.322 4.282 3.960 -0.000 0.000 0.295 138 G HA3 0.322 4.282 3.960 -0.000 0.000 0.295 138 G C -1.754 173.074 174.900 -0.120 0.000 1.461 138 G CA -0.604 44.576 45.100 0.133 0.000 0.817 138 G HN -0.079 nan 8.290 nan 0.000 0.556 139 V N 0.619 120.389 119.914 -0.240 0.000 2.417 139 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 139 V C -0.783 175.100 176.094 -0.351 0.000 1.024 139 V CA -0.402 61.560 62.300 -0.562 0.000 0.861 139 V CB 1.663 33.247 31.823 -0.398 0.000 0.985 139 V HN 0.828 nan 8.190 nan 0.000 0.436 140 D N 4.261 124.419 120.400 -0.403 0.000 2.408 140 D HA 0.457 5.097 4.640 -0.000 0.000 0.243 140 D C -0.766 175.535 176.300 0.003 0.000 1.075 140 D CA -0.422 53.514 54.000 -0.108 0.000 0.832 140 D CB 1.063 41.850 40.800 -0.021 0.000 1.162 140 D HN 0.255 nan 8.370 nan 0.000 0.515 141 I N 3.410 124.044 120.570 0.106 0.000 2.315 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 141 I C -0.066 176.206 176.117 0.259 0.000 1.006 141 I CA -0.450 60.988 61.300 0.231 0.000 1.265 141 I CB 1.226 39.427 38.000 0.335 0.000 1.387 141 I HN 0.494 nan 8.210 nan 0.000 0.475 142 D N 7.236 127.769 120.400 0.222 0.000 2.683 142 D HA 0.083 4.723 4.640 -0.000 0.000 0.309 142 D C -0.871 175.394 176.300 -0.059 0.000 1.238 142 D CA -0.333 53.715 54.000 0.080 0.000 0.936 142 D CB 0.276 41.116 40.800 0.067 0.000 1.001 142 D HN 0.338 nan 8.370 nan 0.000 0.505 143 W N 2.831 123.984 121.300 -0.246 0.000 2.342 143 W HA 0.388 5.047 4.660 -0.000 0.000 0.310 143 W C -0.766 175.331 176.519 -0.703 0.000 1.128 143 W CA -1.113 55.949 57.345 -0.473 0.000 1.322 143 W CB 0.387 29.663 29.460 -0.307 0.000 1.251 143 W HN 0.196 nan 8.180 nan 0.000 0.439 144 E N 6.429 126.319 120.200 -0.518 0.000 2.400 144 E HA 0.238 4.588 4.350 -0.000 0.000 0.232 144 E C -1.439 174.767 176.600 -0.656 0.000 0.988 144 E CA -0.250 55.300 56.400 -1.416 0.000 0.823 144 E CB 0.695 29.613 29.700 -1.304 0.000 1.246 144 E HN 0.263 nan 8.360 nan 0.000 0.441 145 Y N 0.516 120.667 120.300 -0.248 0.000 2.609 145 Y HA 0.312 4.862 4.550 -0.000 0.000 0.336 145 Y C -2.420 172.886 175.900 -0.989 0.000 1.129 145 Y CA -2.781 54.979 58.100 -0.567 0.000 1.040 145 Y CB 1.425 39.745 38.460 -0.233 0.000 1.310 145 Y HN 0.224 nan 8.280 nan 0.000 0.460 146 P HA 0.102 nan 4.420 nan 0.000 0.271 146 P C -0.863 176.128 177.300 -0.516 0.000 1.216 146 P CA -0.140 61.981 63.100 -1.631 0.000 0.771 146 P CB 1.244 31.673 31.700 -2.119 0.000 0.864 147 Q N 1.565 121.229 119.800 -0.227 0.000 2.407 147 Q HA 0.337 4.676 4.340 -0.000 0.000 0.214 147 Q C 1.797 177.766 176.000 -0.052 0.000 1.043 147 Q CA -0.010 55.760 55.803 -0.056 0.000 0.983 147 Q CB 0.196 28.951 28.738 0.029 0.000 1.211 147 Q HN 0.505 nan 8.270 nan 0.000 0.564 148 A N 0.560 123.370 122.820 -0.016 0.000 1.978 148 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 148 A C 1.803 179.394 177.584 0.011 0.000 1.170 148 A CA 2.122 54.157 52.037 -0.003 0.000 0.636 148 A CB -0.961 18.033 19.000 -0.011 0.000 0.810 148 A HN 0.732 nan 8.150 nan 0.000 0.448 149 A N -0.485 122.347 122.820 0.019 0.000 2.072 149 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 149 A C 1.598 179.211 177.584 0.050 0.000 1.156 149 A CA 1.003 53.060 52.037 0.035 0.000 0.701 149 A CB -0.206 18.818 19.000 0.039 0.000 0.816 149 A HN 0.620 nan 8.150 nan 0.000 0.458 150 E N -0.179 120.045 120.200 0.040 0.000 2.479 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 150 E C 1.340 177.973 176.600 0.055 0.000 1.049 150 E CA 0.169 56.612 56.400 0.072 0.000 0.870 150 E CB 0.167 29.926 29.700 0.099 0.000 0.944 150 E HN 0.355 nan 8.360 nan 0.000 0.492 151 V N 1.881 121.813 119.914 0.031 0.000 2.261 151 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 151 V C 1.624 177.809 176.094 0.153 0.000 1.047 151 V CA 2.075 64.425 62.300 0.084 0.000 1.015 151 V CB -0.350 31.519 31.823 0.077 0.000 0.642 151 V HN 0.211 nan 8.190 nan 0.000 0.446 152 D N 0.740 121.203 120.400 0.105 0.000 2.149 152 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 152 D C 2.151 178.516 176.300 0.109 0.000 0.990 152 D CA 1.646 55.701 54.000 0.092 0.000 0.839 152 D CB -0.583 40.257 40.800 0.066 0.000 0.948 152 D HN 0.488 nan 8.370 nan 0.000 0.460 153 G N -0.266 108.618 108.800 0.139 0.000 2.403 153 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 153 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 153 G C 1.440 176.474 174.900 0.223 0.000 1.154 153 G CA 0.128 45.322 45.100 0.156 0.000 0.784 153 G HN 0.229 nan 8.290 nan 0.000 0.538 154 F N 1.597 121.605 119.950 0.097 0.000 2.102 154 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 154 F C 2.407 178.254 175.800 0.078 0.000 1.105 154 F CA 1.063 59.134 58.000 0.118 0.000 1.239 154 F CB -0.274 38.728 39.000 0.003 0.000 0.991 154 F HN 0.100 nan 8.300 nan 0.000 0.474 155 I N 0.257 120.844 120.570 0.027 0.000 2.142 155 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 155 I C 2.725 178.799 176.117 -0.071 0.000 1.078 155 I CA 1.368 62.612 61.300 -0.093 0.000 1.343 155 I CB -1.035 36.968 38.000 0.006 0.000 1.046 155 I HN 0.230 nan 8.210 nan 0.000 0.405 156 A N 0.705 123.527 122.820 0.004 0.000 1.908 156 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 156 A C 2.521 180.109 177.584 0.006 0.000 1.181 156 A CA 2.049 54.093 52.037 0.012 0.000 0.627 156 A CB -0.889 18.136 19.000 0.041 0.000 0.818 156 A HN 0.467 nan 8.150 nan 0.000 0.445 157 A N -0.329 122.510 122.820 0.032 0.000 1.902 157 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 157 A C 2.169 179.738 177.584 -0.024 0.000 1.181 157 A CA 1.476 53.556 52.037 0.071 0.000 0.623 157 A CB -0.582 18.548 19.000 0.216 0.000 0.818 157 A HN 0.481 nan 8.150 nan 0.000 0.443 158 L N -0.911 120.226 121.223 -0.143 0.000 2.046 158 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 158 L C 2.892 179.693 176.870 -0.116 0.000 1.077 158 L CA 1.610 56.337 54.840 -0.189 0.000 0.747 158 L CB -0.659 41.201 42.059 -0.332 0.000 0.896 158 L HN 0.478 nan 8.230 nan 0.000 0.432 159 Q N -0.359 119.387 119.800 -0.090 0.000 2.096 159 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 159 Q C 2.146 178.119 176.000 -0.045 0.000 0.982 159 Q CA 1.697 57.466 55.803 -0.057 0.000 0.850 159 Q CB -0.099 28.617 28.738 -0.037 0.000 0.901 159 Q HN 0.308 nan 8.270 nan 0.000 0.422 160 E N 0.966 121.143 120.200 -0.038 0.000 2.110 160 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 160 E C 1.635 178.200 176.600 -0.058 0.000 0.988 160 E CA 1.050 57.429 56.400 -0.034 0.000 0.804 160 E CB -0.123 29.567 29.700 -0.016 0.000 0.745 160 E HN 0.349 nan 8.360 nan 0.000 0.458 161 I N 0.056 120.575 120.570 -0.084 0.000 2.315 161 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 161 I C 2.434 178.504 176.117 -0.077 0.000 1.117 161 I CA 0.989 62.221 61.300 -0.113 0.000 1.404 161 I CB -0.215 37.693 38.000 -0.154 0.000 1.071 161 I HN 0.063 nan 8.210 nan 0.000 0.419 162 R N 1.125 121.587 120.500 -0.064 0.000 2.081 162 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 162 R C 2.097 178.382 176.300 -0.025 0.000 1.131 162 R CA 2.242 58.317 56.100 -0.042 0.000 0.960 162 R CB -1.206 29.067 30.300 -0.045 0.000 0.856 162 R HN 0.183 nan 8.270 nan 0.000 0.436 163 T N 1.344 115.882 114.554 -0.028 0.000 2.684 163 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 163 T C 1.722 176.414 174.700 -0.013 0.000 1.036 163 T CA 1.713 63.803 62.100 -0.017 0.000 1.148 163 T CB -0.214 68.644 68.868 -0.017 0.000 0.863 163 T HN 0.162 nan 8.240 nan 0.000 0.436 164 L N 0.241 121.448 121.223 -0.026 0.000 2.141 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 164 L C 2.447 179.307 176.870 -0.016 0.000 1.094 164 L CA 0.935 55.759 54.840 -0.027 0.000 0.763 164 L CB -0.542 41.486 42.059 -0.051 0.000 0.908 164 L HN 0.258 nan 8.230 nan 0.000 0.437 165 L N -0.483 120.732 121.223 -0.012 0.000 2.072 165 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 165 L C 2.267 179.203 176.870 0.111 0.000 1.079 165 L CA 0.863 55.722 54.840 0.030 0.000 0.752 165 L CB -0.533 41.547 42.059 0.035 0.000 0.906 165 L HN 0.302 nan 8.230 nan 0.000 0.436 166 N N -0.118 118.621 118.700 0.065 0.000 2.223 166 N HA -0.198 4.542 4.740 -0.000 0.000 0.185 166 N C 1.851 177.401 175.510 0.066 0.000 1.016 166 N CA 1.084 54.172 53.050 0.062 0.000 0.863 166 N CB -0.113 38.389 38.487 0.026 0.000 0.983 166 N HN 0.404 nan 8.380 nan 0.000 0.429 167 Q N -0.071 119.760 119.800 0.052 0.000 2.049 167 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 167 Q C 1.918 177.966 176.000 0.079 0.000 0.971 167 Q CA 1.069 56.900 55.803 0.046 0.000 0.833 167 Q CB -0.068 28.684 28.738 0.024 0.000 0.896 167 Q HN 0.207 nan 8.270 nan 0.000 0.434 168 Q N 0.036 119.896 119.800 0.100 0.000 2.135 168 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 168 Q C 1.849 178.043 176.000 0.323 0.000 0.981 168 Q CA 1.988 57.884 55.803 0.155 0.000 0.856 168 Q CB -0.379 28.374 28.738 0.025 0.000 0.902 168 Q HN 0.281 nan 8.270 nan 0.000 0.425 169 T N 0.303 115.065 114.554 0.347 0.000 2.720 169 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 169 T C 1.663 176.394 174.700 0.052 0.000 1.037 169 T CA 1.558 63.750 62.100 0.153 0.000 1.144 169 T CB -0.228 68.682 68.868 0.071 0.000 0.864 169 T HN 0.277 nan 8.240 nan 0.000 0.444 170 I N 0.761 121.368 120.570 0.061 0.000 2.193 170 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 170 I C 2.718 178.858 176.117 0.038 0.000 1.084 170 I CA 1.073 62.391 61.300 0.031 0.000 1.365 170 I CB -0.743 37.273 38.000 0.026 0.000 1.064 170 I HN 0.168 nan 8.210 nan 0.000 0.410 171 T N 0.235 114.824 114.554 0.059 0.000 2.822 171 T HA -0.173 4.176 4.350 -0.000 0.000 0.270 171 T C 1.006 175.743 174.700 0.060 0.000 1.064 171 T CA 1.524 63.657 62.100 0.054 0.000 1.131 171 T CB -0.267 68.635 68.868 0.057 0.000 0.858 171 T HN 0.296 nan 8.240 nan 0.000 0.483 172 D N -0.194 120.260 120.400 0.089 0.000 2.395 172 D HA 0.286 4.926 4.640 -0.000 0.000 0.213 172 D C 1.248 177.556 176.300 0.013 0.000 1.110 172 D CA 0.206 54.253 54.000 0.078 0.000 0.835 172 D CB -0.121 40.788 40.800 0.181 0.000 0.965 172 D HN 0.372 nan 8.370 nan 0.000 0.505 173 G N 2.052 110.850 108.800 -0.002 0.000 2.338 173 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.296 173 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.296 173 G C 0.683 175.542 174.900 -0.067 0.000 1.040 173 G CA -0.160 44.923 45.100 -0.028 0.000 1.004 173 G HN 0.180 nan 8.290 nan 0.000 0.509 174 R N -0.675 119.755 120.500 -0.117 0.000 2.586 174 R HA 0.164 4.503 4.340 -0.000 0.000 0.306 174 R C 1.956 178.160 176.300 -0.159 0.000 1.079 174 R CA 0.023 56.002 56.100 -0.202 0.000 1.083 174 R CB 0.232 30.258 30.300 -0.458 0.000 1.306 174 R HN 0.554 nan 8.270 nan 0.000 0.567 175 Q N 0.684 120.428 119.800 -0.095 0.000 2.133 175 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 175 Q C 2.080 178.038 176.000 -0.070 0.000 0.991 175 Q CA 2.399 58.161 55.803 -0.069 0.000 0.867 175 Q CB -0.296 28.416 28.738 -0.044 0.000 0.911 175 Q HN 0.367 nan 8.270 nan 0.000 0.417 176 A N -0.490 122.287 122.820 -0.071 0.000 1.902 176 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 176 A C 0.973 178.514 177.584 -0.073 0.000 1.181 176 A CA 0.980 52.980 52.037 -0.061 0.000 0.623 176 A CB -0.023 18.944 19.000 -0.054 0.000 0.818 176 A HN 0.296 nan 8.150 nan 0.000 0.443 177 L N 0.358 121.515 121.223 -0.110 0.000 2.529 177 L HA 0.413 4.753 4.340 -0.000 0.000 0.246 177 L C -2.845 173.905 176.870 -0.199 0.000 1.394 177 L CA -2.273 52.493 54.840 -0.123 0.000 0.906 177 L CB 1.465 43.455 42.059 -0.117 0.000 1.170 177 L HN -0.089 nan 8.230 nan 0.000 0.501 178 P HA 0.039 nan 4.420 nan 0.000 0.267 178 P C -0.960 176.262 177.300 -0.130 0.000 1.200 178 P CA 0.202 63.198 63.100 -0.173 0.000 0.772 178 P CB 0.171 31.829 31.700 -0.070 0.000 0.855 179 Y N 0.804 121.113 120.300 0.016 0.000 2.578 179 Y HA 0.115 4.665 4.550 -0.000 0.000 0.339 179 Y C 1.415 177.326 175.900 0.018 0.000 1.231 179 Y CA 0.815 58.932 58.100 0.029 0.000 1.461 179 Y CB 0.122 38.602 38.460 0.034 0.000 1.323 179 Y HN 0.343 nan 8.280 nan 0.000 0.590 180 Q N 1.550 121.475 119.800 0.208 0.000 2.416 180 Q HA 0.696 5.036 4.340 -0.000 0.000 0.279 180 Q C -1.737 174.299 176.000 0.061 0.000 1.101 180 Q CA -1.387 54.485 55.803 0.115 0.000 0.830 180 Q CB 2.849 31.676 28.738 0.148 0.000 1.402 180 Q HN 0.524 nan 8.270 nan 0.000 0.445 181 L N 0.690 121.926 121.223 0.021 0.000 2.439 181 L HA 0.609 4.948 4.340 -0.000 0.000 0.270 181 L C -1.130 175.739 176.870 -0.001 0.000 0.972 181 L CA 0.132 54.961 54.840 -0.018 0.000 0.836 181 L CB 2.097 44.129 42.059 -0.044 0.000 1.255 181 L HN 0.843 nan 8.230 nan 0.000 0.404 182 T N 2.588 117.151 114.554 0.016 0.000 2.804 182 T HA 0.851 5.201 4.350 -0.000 0.000 0.290 182 T C -0.395 174.351 174.700 0.077 0.000 1.099 182 T CA -0.478 61.660 62.100 0.064 0.000 1.011 182 T CB 1.574 70.511 68.868 0.114 0.000 1.291 182 T HN 0.915 nan 8.240 nan 0.000 0.523 183 I N -2.326 118.320 120.570 0.126 0.000 3.006 183 I HA 0.866 5.036 4.170 -0.000 0.000 0.306 183 I C -0.995 175.237 176.117 0.193 0.000 1.250 183 I CA -1.893 59.510 61.300 0.171 0.000 0.996 183 I CB 1.890 40.009 38.000 0.198 0.000 1.261 183 I HN 0.941 nan 8.210 nan 0.000 0.442 184 A N 2.765 125.700 122.820 0.192 0.000 2.260 184 A HA 0.771 5.091 4.320 -0.000 0.000 0.312 184 A C 0.201 177.876 177.584 0.151 0.000 1.321 184 A CA -0.052 52.074 52.037 0.148 0.000 0.928 184 A CB -0.012 19.024 19.000 0.061 0.000 1.158 184 A HN 1.083 nan 8.150 nan 0.000 0.542 185 G N 1.010 109.919 108.800 0.181 0.000 2.462 185 G HA2 0.608 4.568 3.960 -0.000 0.000 0.319 185 G HA3 0.608 4.568 3.960 -0.000 0.000 0.319 185 G C 0.333 175.431 174.900 0.330 0.000 1.171 185 G CA -0.025 45.256 45.100 0.301 0.000 0.920 185 G HN 1.345 nan 8.290 nan 0.000 0.499 186 A N -0.569 122.523 122.820 0.455 0.000 2.483 186 A HA 0.513 4.833 4.320 -0.000 0.000 0.238 186 A C 1.309 178.975 177.584 0.136 0.000 1.070 186 A CA 0.569 52.723 52.037 0.196 0.000 0.770 186 A CB 0.424 19.337 19.000 -0.145 0.000 1.008 186 A HN 1.486 nan 8.150 nan 0.000 0.497 187 G N 0.708 109.533 108.800 0.042 0.000 3.453 187 G HA2 0.486 4.446 3.960 -0.000 0.000 0.263 187 G HA3 0.486 4.446 3.960 -0.000 0.000 0.263 187 G C 0.344 175.251 174.900 0.012 0.000 1.060 187 G CA 0.584 45.683 45.100 -0.002 0.000 0.793 187 G HN 1.291 nan 8.290 nan 0.000 0.532 188 G N -1.394 107.416 108.800 0.018 0.000 2.667 188 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 188 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 188 G C 0.736 175.564 174.900 -0.121 0.000 1.377 188 G CA 0.343 45.436 45.100 -0.012 0.000 0.964 188 G HN 0.332 nan 8.290 nan 0.000 0.493 189 A N 1.212 123.891 122.820 -0.236 0.000 1.917 189 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 189 A C 1.993 179.307 177.584 -0.451 0.000 1.182 189 A CA 1.953 53.725 52.037 -0.440 0.000 0.633 189 A CB -0.659 18.032 19.000 -0.515 0.000 0.819 189 A HN 0.643 nan 8.150 nan 0.000 0.448 190 F N -1.212 118.611 119.950 -0.211 0.000 2.043 190 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 190 F C 2.112 177.659 175.800 -0.422 0.000 1.121 190 F CA 1.744 59.547 58.000 -0.327 0.000 1.199 190 F CB -1.101 37.653 39.000 -0.411 0.000 0.968 190 F HN 0.221 nan 8.300 nan 0.000 0.478 191 F N -0.857 118.994 119.950 -0.165 0.000 2.293 191 F HA -0.052 4.475 4.527 -0.000 0.000 0.297 191 F C 2.179 177.596 175.800 -0.638 0.000 1.089 191 F CA 0.423 58.143 58.000 -0.467 0.000 1.377 191 F CB -0.994 37.510 39.000 -0.827 0.000 1.051 191 F HN -0.100 nan 8.300 nan 0.000 0.511 192 L N 0.441 121.428 121.223 -0.394 0.000 2.079 192 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 192 L C 2.572 179.020 176.870 -0.704 0.000 1.081 192 L CA 2.092 56.559 54.840 -0.622 0.000 0.752 192 L CB -1.227 40.583 42.059 -0.415 0.000 0.896 192 L HN 0.197 nan 8.230 nan 0.000 0.433 193 S N -0.972 114.427 115.700 -0.501 0.000 2.465 193 S HA -0.222 4.248 4.470 -0.000 0.000 0.241 193 S C 2.024 176.437 174.600 -0.312 0.000 1.000 193 S CA 0.918 58.871 58.200 -0.412 0.000 0.964 193 S CB -0.659 62.330 63.200 -0.352 0.000 0.763 193 S HN 0.580 nan 8.310 nan 0.000 0.512 194 R N 0.196 120.496 120.500 -0.334 0.000 2.075 194 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 194 R C 1.793 178.038 176.300 -0.093 0.000 1.126 194 R CA 1.869 57.866 56.100 -0.171 0.000 0.963 194 R CB -0.367 29.894 30.300 -0.064 0.000 0.858 194 R HN 0.896 nan 8.270 nan 0.000 0.435 195 Y N -4.869 115.391 120.300 -0.068 0.000 2.527 195 Y HA 0.221 4.770 4.550 -0.000 0.000 0.247 195 Y C 1.479 177.367 175.900 -0.019 0.000 1.138 195 Y CA -1.290 56.782 58.100 -0.047 0.000 1.228 195 Y CB -0.736 37.693 38.460 -0.052 0.000 1.252 195 Y HN -0.120 nan 8.280 nan 0.000 0.531 196 Y N 2.978 123.062 120.300 -0.361 0.000 2.096 196 Y HA -0.398 4.152 4.550 -0.000 0.000 0.276 196 Y C 2.743 178.561 175.900 -0.136 0.000 1.209 196 Y CA 2.745 60.674 58.100 -0.285 0.000 1.137 196 Y CB -0.672 37.534 38.460 -0.424 0.000 0.956 196 Y HN 0.365 nan 8.280 nan 0.000 0.506 197 S N -0.656 114.957 115.700 -0.144 0.000 2.402 197 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 197 S C 1.433 175.953 174.600 -0.134 0.000 1.030 197 S CA 1.732 59.815 58.200 -0.196 0.000 1.003 197 S CB -0.451 62.675 63.200 -0.123 0.000 0.813 197 S HN 0.600 nan 8.310 nan 0.000 0.477 198 K N 0.473 120.846 120.400 -0.045 0.000 2.593 198 K HA 0.432 4.752 4.320 -0.000 0.000 0.208 198 K C 1.045 177.663 176.600 0.030 0.000 1.051 198 K CA -0.229 56.062 56.287 0.007 0.000 1.111 198 K CB 0.080 32.611 32.500 0.052 0.000 0.849 198 K HN 0.247 nan 8.250 nan 0.000 0.479 199 L N 0.887 122.096 121.223 -0.022 0.000 2.021 199 L HA -0.329 4.011 4.340 -0.000 0.000 0.215 199 L C 2.454 179.346 176.870 0.036 0.000 1.074 199 L CA 1.832 56.690 54.840 0.029 0.000 0.760 199 L CB -0.504 41.493 42.059 -0.103 0.000 0.889 199 L HN 0.378 nan 8.230 nan 0.000 0.433 200 A N -0.588 122.234 122.820 0.002 0.000 1.873 200 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 200 A C 2.095 179.691 177.584 0.020 0.000 1.193 200 A CA 2.139 54.187 52.037 0.018 0.000 0.629 200 A CB -0.638 18.371 19.000 0.015 0.000 0.826 200 A HN 0.578 nan 8.150 nan 0.000 0.447 201 Q N -0.830 118.981 119.800 0.018 0.000 2.167 201 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 201 Q C 2.054 178.053 176.000 -0.003 0.000 0.970 201 Q CA 1.314 57.123 55.803 0.011 0.000 0.855 201 Q CB -0.276 28.472 28.738 0.017 0.000 0.911 201 Q HN 0.763 nan 8.270 nan 0.000 0.438 202 I N -0.143 120.436 120.570 0.015 0.000 2.202 202 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 202 I C 2.069 178.177 176.117 -0.016 0.000 1.091 202 I CA 0.869 62.164 61.300 -0.009 0.000 1.368 202 I CB -0.099 37.931 38.000 0.050 0.000 1.058 202 I HN 0.029 nan 8.210 nan 0.000 0.410 203 V N 0.870 120.800 119.914 0.027 0.000 2.548 203 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 203 V C 2.670 178.765 176.094 0.001 0.000 1.055 203 V CA 1.408 63.728 62.300 0.032 0.000 1.065 203 V CB -0.894 30.973 31.823 0.072 0.000 0.681 203 V HN 0.449 nan 8.190 nan 0.000 0.462 204 A N 1.732 124.549 122.820 -0.005 0.000 1.870 204 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 204 A C 0.778 178.343 177.584 -0.032 0.000 1.224 204 A CA 2.536 54.565 52.037 -0.015 0.000 0.650 204 A CB -2.131 16.862 19.000 -0.012 0.000 0.836 204 A HN 0.583 nan 8.150 nan 0.000 0.454 205 P HA 0.066 nan 4.420 nan 0.000 0.239 205 P C 0.048 177.312 177.300 -0.059 0.000 1.184 205 P CA 0.612 63.678 63.100 -0.055 0.000 0.760 205 P CB -0.171 31.484 31.700 -0.074 0.000 0.884 206 L N -0.276 120.914 121.223 -0.054 0.000 2.375 206 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 206 L C 1.483 178.295 176.870 -0.097 0.000 1.058 206 L CA -0.691 54.117 54.840 -0.053 0.000 0.803 206 L CB 0.828 42.877 42.059 -0.017 0.000 1.212 206 L HN -0.291 nan 8.230 nan 0.000 0.451 207 D N -0.085 120.229 120.400 -0.143 0.000 2.216 207 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 207 D C -0.649 175.296 176.300 -0.592 0.000 0.960 207 D CA 1.554 55.329 54.000 -0.376 0.000 0.861 207 D CB 0.512 41.094 40.800 -0.363 0.000 0.985 207 D HN 0.280 nan 8.370 nan 0.000 0.493 208 Y N -0.698 119.599 120.300 -0.006 0.000 2.552 208 Y HA 0.389 4.939 4.550 -0.000 0.000 0.337 208 Y C -0.746 175.157 175.900 0.005 0.000 1.094 208 Y CA -0.941 57.151 58.100 -0.013 0.000 1.028 208 Y CB 1.870 40.298 38.460 -0.054 0.000 1.321 208 Y HN -0.289 nan 8.280 nan 0.000 0.456 209 I N 3.305 123.990 120.570 0.192 0.000 2.354 209 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 209 I C -1.149 175.026 176.117 0.097 0.000 1.007 209 I CA -0.624 60.757 61.300 0.134 0.000 1.167 209 I CB 0.483 38.558 38.000 0.125 0.000 1.320 209 I HN 0.571 nan 8.210 nan 0.000 0.458 210 N N 8.900 127.668 118.700 0.114 0.000 2.415 210 N HA 0.269 5.009 4.740 -0.000 0.000 0.250 210 N C -0.645 174.901 175.510 0.060 0.000 1.127 210 N CA -0.114 52.992 53.050 0.094 0.000 0.945 210 N CB 0.983 39.584 38.487 0.189 0.000 1.196 210 N HN 0.576 nan 8.380 nan 0.000 0.499 211 L N 2.106 123.321 121.223 -0.013 0.000 2.410 211 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 211 L C 1.100 177.895 176.870 -0.125 0.000 1.144 211 L CA 0.128 54.930 54.840 -0.063 0.000 0.863 211 L CB 0.252 42.225 42.059 -0.143 0.000 1.140 211 L HN 0.328 nan 8.230 nan 0.000 0.463 212 M N 3.353 122.833 119.600 -0.200 0.000 3.586 212 M HA 0.065 4.545 4.480 -0.000 0.000 0.225 212 M C 0.509 176.350 176.300 -0.764 0.000 1.428 212 M CA -0.207 54.714 55.300 -0.632 0.000 1.613 212 M CB -0.372 31.984 32.600 -0.406 0.000 1.063 212 M HN 0.565 nan 8.290 nan 0.000 0.593 213 T N -0.267 113.976 114.554 -0.519 0.000 4.508 213 T HA 0.223 4.573 4.350 -0.000 0.000 0.232 213 T C -0.487 174.124 174.700 -0.148 0.000 1.027 213 T CA -0.163 61.788 62.100 -0.247 0.000 0.999 213 T CB -1.131 67.682 68.868 -0.092 0.000 1.402 213 T HN 0.509 nan 8.240 nan 0.000 1.003 214 Y N -2.885 117.489 120.300 0.123 0.000 2.853 214 Y HA 0.567 5.117 4.550 -0.000 0.000 0.326 214 Y C -0.178 175.839 175.900 0.194 0.000 1.384 214 Y CA -1.986 56.200 58.100 0.143 0.000 1.077 214 Y CB -0.116 38.432 38.460 0.147 0.000 1.395 214 Y HN 0.108 nan 8.280 nan 0.000 0.451 215 D N -0.134 120.603 120.400 0.562 0.000 3.012 215 D HA -0.167 4.473 4.640 -0.000 0.000 0.222 215 D C 0.561 177.143 176.300 0.470 0.000 1.167 215 D CA 1.210 55.543 54.000 0.556 0.000 0.854 215 D CB -1.092 40.021 40.800 0.521 0.000 1.107 215 D HN 0.713 nan 8.370 nan 0.000 0.421 216 L N -1.395 120.008 121.223 0.301 0.000 2.610 216 L HA 0.249 4.589 4.340 -0.000 0.000 0.232 216 L C 1.171 178.133 176.870 0.153 0.000 1.149 216 L CA 0.838 55.783 54.840 0.177 0.000 0.872 216 L CB -0.087 42.020 42.059 0.081 0.000 0.992 216 L HN 0.214 nan 8.230 nan 0.000 0.447 217 A N -0.761 122.172 122.820 0.189 0.000 2.587 217 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 217 A C -0.429 176.980 177.584 -0.292 0.000 1.087 217 A CA 0.066 52.128 52.037 0.041 0.000 0.692 217 A CB 1.680 20.759 19.000 0.133 0.000 1.291 217 A HN 0.069 nan 8.150 nan 0.000 0.407 218 G N -0.387 107.973 108.800 -0.733 0.000 2.356 218 G HA2 0.561 4.521 3.960 -0.000 0.000 0.294 218 G HA3 0.561 4.521 3.960 -0.000 0.000 0.294 218 G C -2.823 171.422 174.900 -1.091 0.000 1.423 218 G CA -0.014 44.190 45.100 -1.494 0.000 0.806 218 G HN 0.455 nan 8.290 nan 0.000 0.527 219 P HA -0.018 nan 4.420 nan 0.000 0.236 219 P C 0.961 178.336 177.300 0.125 0.000 1.172 219 P CA 0.966 63.867 63.100 -0.331 0.000 0.759 219 P CB -0.129 31.431 31.700 -0.233 0.000 0.843 220 W N -0.466 120.926 121.300 0.153 0.000 3.256 220 W HA 0.343 5.003 4.660 -0.000 0.000 0.269 220 W C 0.064 176.687 176.519 0.174 0.000 1.310 220 W CA -0.348 57.080 57.345 0.138 0.000 1.673 220 W CB -0.576 28.921 29.460 0.060 0.000 1.115 220 W HN -0.256 nan 8.180 nan 0.000 0.686 221 E N 0.887 121.083 120.200 -0.007 0.000 2.191 221 E HA 0.256 4.606 4.350 -0.000 0.000 0.274 221 E C 1.252 177.991 176.600 0.233 0.000 0.948 221 E CA 0.107 56.581 56.400 0.124 0.000 0.802 221 E CB 1.619 31.359 29.700 0.067 0.000 1.137 221 E HN 0.080 nan 8.360 nan 0.000 0.397 222 K N 1.553 122.039 120.400 0.143 0.000 2.147 222 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 222 K C 1.142 177.794 176.600 0.087 0.000 1.049 222 K CA 1.658 57.988 56.287 0.071 0.000 0.936 222 K CB -0.499 32.000 32.500 -0.000 0.000 0.722 222 K HN 0.331 nan 8.250 nan 0.000 0.446 223 V N 0.407 120.360 119.914 0.066 0.000 2.680 223 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 223 V C 0.037 176.033 176.094 -0.163 0.000 1.052 223 V CA -0.145 62.144 62.300 -0.019 0.000 0.908 223 V CB 1.250 33.032 31.823 -0.069 0.000 1.001 223 V HN 0.536 nan 8.190 nan 0.000 0.431 224 T N 2.749 117.020 114.554 -0.471 0.000 2.932 224 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 224 T C -0.097 174.182 174.700 -0.703 0.000 1.071 224 T CA 0.085 61.519 62.100 -1.111 0.000 1.128 224 T CB 0.628 68.539 68.868 -1.596 0.000 0.984 224 T HN 1.236 nan 8.240 nan 0.000 0.549 225 N N -0.708 117.671 118.700 -0.535 0.000 3.116 225 N HA 0.172 4.912 4.740 -0.000 0.000 0.244 225 N C -1.871 173.561 175.510 -0.130 0.000 1.485 225 N CA -0.720 52.189 53.050 -0.235 0.000 0.884 225 N CB 1.050 39.574 38.487 0.060 0.000 1.415 225 N HN 0.718 nan 8.380 nan 0.000 0.524 226 H N 1.593 120.732 119.070 0.114 0.000 2.819 226 H HA 0.097 4.653 4.556 -0.000 0.000 0.303 226 H C 0.506 175.899 175.328 0.109 0.000 1.058 226 H CA 0.175 56.277 56.048 0.090 0.000 1.471 226 H CB 1.187 30.949 29.762 0.000 0.000 1.480 226 H HN 0.564 nan 8.280 nan 0.000 0.517 227 Q N 2.355 122.282 119.800 0.211 0.000 2.436 227 Q HA 0.093 4.433 4.340 -0.000 0.000 0.209 227 Q C 0.304 176.423 176.000 0.198 0.000 0.965 227 Q CA 1.096 57.023 55.803 0.208 0.000 0.910 227 Q CB 0.612 29.486 28.738 0.226 0.000 0.980 227 Q HN 0.503 nan 8.270 nan 0.000 0.491 228 A N 0.328 123.244 122.820 0.161 0.000 3.292 228 A HA 0.670 4.990 4.320 -0.000 0.000 0.231 228 A C -0.213 177.389 177.584 0.030 0.000 0.952 228 A CA -0.238 51.871 52.037 0.120 0.000 1.044 228 A CB 0.209 19.310 19.000 0.169 0.000 1.236 228 A HN 0.374 nan 8.150 nan 0.000 0.525 229 A N 0.169 123.002 122.820 0.020 0.000 2.520 229 A HA 0.433 4.753 4.320 -0.000 0.000 0.245 229 A C 1.183 178.675 177.584 -0.152 0.000 1.072 229 A CA 0.091 52.078 52.037 -0.083 0.000 0.761 229 A CB 0.092 19.077 19.000 -0.025 0.000 1.004 229 A HN 1.381 nan 8.150 nan 0.000 0.499 230 L N 2.975 124.038 121.223 -0.266 0.000 2.027 230 L HA 0.206 4.546 4.340 -0.000 0.000 0.206 230 L C 0.080 176.573 176.870 -0.628 0.000 1.074 230 L CA 1.823 56.356 54.840 -0.511 0.000 0.745 230 L CB -0.530 41.164 42.059 -0.608 0.000 0.898 230 L HN 0.598 nan 8.230 nan 0.000 0.433 231 F N -1.281 118.613 119.950 -0.094 0.000 2.618 231 F HA 0.650 5.176 4.527 -0.000 0.000 0.332 231 F C 0.904 176.683 175.800 -0.035 0.000 1.061 231 F CA -0.944 57.033 58.000 -0.038 0.000 0.974 231 F CB 0.536 39.524 39.000 -0.020 0.000 1.310 231 F HN -0.133 nan 8.300 nan 0.000 0.491 232 G N -0.060 108.884 108.800 0.240 0.000 2.444 232 G HA2 0.400 4.360 3.960 -0.000 0.000 0.268 232 G HA3 0.400 4.360 3.960 -0.000 0.000 0.268 232 G C -1.605 173.327 174.900 0.052 0.000 1.203 232 G CA -0.186 44.981 45.100 0.111 0.000 0.835 232 G HN 0.496 nan 8.290 nan 0.000 0.543 233 D N 1.210 121.613 120.400 0.006 0.000 2.440 233 D HA 0.439 5.079 4.640 -0.000 0.000 0.239 233 D C 1.216 177.448 176.300 -0.113 0.000 1.084 233 D CA -0.156 53.826 54.000 -0.031 0.000 0.843 233 D CB 1.467 42.278 40.800 0.020 0.000 1.097 233 D HN 0.305 nan 8.370 nan 0.000 0.531 234 A N 3.813 126.581 122.820 -0.088 0.000 1.997 234 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 234 A C 2.030 179.502 177.584 -0.186 0.000 1.172 234 A CA 2.166 54.137 52.037 -0.111 0.000 0.645 234 A CB -0.527 18.431 19.000 -0.071 0.000 0.813 234 A HN 0.654 nan 8.150 nan 0.000 0.454 235 A N -0.519 122.175 122.820 -0.211 0.000 2.067 235 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 235 A C 1.618 178.783 177.584 -0.699 0.000 1.158 235 A CA 1.169 53.033 52.037 -0.289 0.000 0.661 235 A CB -1.080 17.850 19.000 -0.118 0.000 0.801 235 A HN 0.797 nan 8.150 nan 0.000 0.452 236 G N -0.132 108.083 108.800 -0.974 0.000 2.653 236 G HA2 0.441 4.401 3.960 -0.000 0.000 0.265 236 G HA3 0.441 4.401 3.960 -0.000 0.000 0.265 236 G C -2.378 172.139 174.900 -0.639 0.000 1.237 236 G CA -0.886 43.348 45.100 -1.443 0.000 0.946 236 G HN 0.263 nan 8.290 nan 0.000 0.522 237 P HA 0.271 nan 4.420 nan 0.000 0.281 237 P C -0.178 176.941 177.300 -0.301 0.000 1.249 237 P CA -0.120 62.779 63.100 -0.336 0.000 0.810 237 P CB 1.455 32.967 31.700 -0.314 0.000 1.008 238 T N -1.052 113.280 114.554 -0.371 0.000 2.950 238 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 238 T C -0.629 173.788 174.700 -0.472 0.000 1.035 238 T CA -0.480 61.464 62.100 -0.260 0.000 1.028 238 T CB 0.792 69.577 68.868 -0.139 0.000 1.109 238 T HN 0.177 nan 8.240 nan 0.000 0.514 239 F N -0.534 119.324 119.950 -0.152 0.000 2.620 239 F HA 0.503 5.030 4.527 -0.000 0.000 0.320 239 F C -0.500 175.412 175.800 0.188 0.000 1.069 239 F CA -1.525 56.493 58.000 0.030 0.000 0.953 239 F CB 1.347 40.364 39.000 0.027 0.000 1.322 239 F HN 0.723 nan 8.300 nan 0.000 0.479 240 Y N 2.288 122.852 120.300 0.440 0.000 2.442 240 Y HA 0.139 4.689 4.550 -0.000 0.000 0.330 240 Y C 0.376 176.446 175.900 0.282 0.000 1.129 240 Y CA -0.354 57.944 58.100 0.329 0.000 1.365 240 Y CB 0.262 38.918 38.460 0.328 0.000 1.233 240 Y HN 0.453 nan 8.280 nan 0.000 0.529 241 N N 5.312 123.979 118.700 -0.055 0.000 2.555 241 N HA 0.113 4.853 4.740 -0.000 0.000 0.244 241 N C 0.494 175.848 175.510 -0.261 0.000 1.114 241 N CA 0.583 53.514 53.050 -0.198 0.000 0.963 241 N CB 0.837 39.076 38.487 -0.412 0.000 1.276 241 N HN 0.903 nan 8.380 nan 0.000 0.510 242 A N 4.560 127.276 122.820 -0.174 0.000 2.070 242 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 242 A C 2.137 179.474 177.584 -0.412 0.000 1.159 242 A CA 0.764 52.734 52.037 -0.111 0.000 0.656 242 A CB -0.277 18.608 19.000 -0.192 0.000 0.800 242 A HN 0.743 nan 8.150 nan 0.000 0.453 243 L N -0.254 120.510 121.223 -0.765 0.000 2.127 243 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 243 L C 2.671 178.740 176.870 -1.336 0.000 1.089 243 L CA 1.746 55.810 54.840 -1.293 0.000 0.757 243 L CB -0.597 40.283 42.059 -1.965 0.000 0.899 243 L HN 0.642 nan 8.230 nan 0.000 0.434 244 R N -0.261 119.718 120.500 -0.868 0.000 2.357 244 R HA -0.082 4.258 4.340 -0.000 0.000 0.202 244 R C 0.892 177.061 176.300 -0.218 0.000 1.047 244 R CA 0.762 56.635 56.100 -0.378 0.000 1.034 244 R CB -0.099 30.126 30.300 -0.124 0.000 0.875 244 R HN 0.299 nan 8.270 nan 0.000 0.473 245 E N 0.681 120.738 120.200 -0.237 0.000 2.526 245 E HA 0.232 4.582 4.350 -0.000 0.000 0.208 245 E C 0.009 176.506 176.600 -0.171 0.000 0.997 245 E CA 0.104 56.433 56.400 -0.118 0.000 0.961 245 E CB 1.207 30.894 29.700 -0.021 0.000 1.030 245 E HN 0.413 nan 8.360 nan 0.000 0.483 246 A N 1.011 123.660 122.820 -0.284 0.000 2.386 246 A HA 0.356 4.676 4.320 -0.000 0.000 0.248 246 A C 0.857 178.322 177.584 -0.199 0.000 1.082 246 A CA 0.441 52.329 52.037 -0.249 0.000 0.789 246 A CB -0.372 18.451 19.000 -0.294 0.000 1.025 246 A HN 0.310 nan 8.150 nan 0.000 0.490 247 N N 1.270 119.883 118.700 -0.144 0.000 3.027 247 N HA 0.338 5.078 4.740 -0.000 0.000 0.309 247 N C 0.582 175.999 175.510 -0.154 0.000 1.222 247 N CA 0.430 53.414 53.050 -0.109 0.000 1.187 247 N CB -0.756 37.694 38.487 -0.061 0.000 1.458 247 N HN 0.610 nan 8.380 nan 0.000 0.535 248 L N -0.069 120.994 121.223 -0.267 0.000 2.168 248 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 248 L C 2.211 178.945 176.870 -0.227 0.000 1.078 248 L CA 0.971 55.515 54.840 -0.492 0.000 0.780 248 L CB 0.159 41.538 42.059 -1.135 0.000 0.939 248 L HN 0.606 nan 8.230 nan 0.000 0.451 249 G N -1.285 107.483 108.800 -0.052 0.000 2.137 249 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.237 249 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.237 249 G C -0.336 174.777 174.900 0.354 0.000 1.002 249 G CA -0.355 44.828 45.100 0.138 0.000 0.702 249 G HN 0.089 nan 8.290 nan 0.000 0.515 250 W N 1.191 122.542 121.300 0.084 0.000 2.359 250 W HA 0.721 5.381 4.660 -0.000 0.000 0.344 250 W C 1.133 177.709 176.519 0.096 0.000 1.170 250 W CA -0.964 56.429 57.345 0.081 0.000 1.296 250 W CB 0.679 30.188 29.460 0.081 0.000 1.197 250 W HN 0.555 nan 8.180 nan 0.000 0.618 251 S N 0.226 116.117 115.700 0.320 0.000 2.614 251 S HA 0.010 4.480 4.470 -0.000 0.000 0.265 251 S C 0.679 175.455 174.600 0.294 0.000 1.303 251 S CA -0.473 57.891 58.200 0.274 0.000 1.000 251 S CB 0.814 64.151 63.200 0.228 0.000 0.935 251 S HN 0.607 nan 8.310 nan 0.000 0.551 252 W N 1.690 123.076 121.300 0.144 0.000 2.318 252 W HA -0.198 4.462 4.660 -0.000 0.000 0.313 252 W C 2.240 178.824 176.519 0.108 0.000 1.221 252 W CA 2.121 59.540 57.345 0.123 0.000 1.266 252 W CB -0.401 29.116 29.460 0.096 0.000 1.150 252 W HN 0.973 nan 8.180 nan 0.000 0.496 253 E N 0.308 120.772 120.200 0.439 0.000 2.058 253 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 253 E C 1.984 178.575 176.600 -0.014 0.000 0.997 253 E CA 2.385 58.936 56.400 0.252 0.000 0.801 253 E CB -0.383 29.477 29.700 0.267 0.000 0.746 253 E HN 0.450 nan 8.360 nan 0.000 0.450 254 E N -0.063 120.148 120.200 0.018 0.000 2.051 254 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 254 E C 2.311 178.897 176.600 -0.022 0.000 0.991 254 E CA 1.206 57.564 56.400 -0.071 0.000 0.799 254 E CB -0.221 29.419 29.700 -0.100 0.000 0.748 254 E HN 0.280 nan 8.360 nan 0.000 0.449 255 L N 0.784 122.069 121.223 0.103 0.000 2.042 255 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 255 L C 2.595 179.365 176.870 -0.166 0.000 1.076 255 L CA 1.375 56.294 54.840 0.133 0.000 0.749 255 L CB -0.648 41.474 42.059 0.106 0.000 0.893 255 L HN 0.185 nan 8.230 nan 0.000 0.432 256 T N -0.509 113.763 114.554 -0.470 0.000 2.867 256 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 256 T C 1.812 176.291 174.700 -0.369 0.000 1.057 256 T CA 1.478 63.227 62.100 -0.584 0.000 1.136 256 T CB -0.217 67.971 68.868 -1.135 0.000 0.874 256 T HN 0.467 nan 8.240 nan 0.000 0.466 257 R N 1.002 121.314 120.500 -0.313 0.000 2.240 257 R HA 0.386 4.726 4.340 -0.000 0.000 0.203 257 R C 2.307 178.401 176.300 -0.342 0.000 1.011 257 R CA 0.886 56.825 56.100 -0.267 0.000 1.007 257 R CB -0.213 29.966 30.300 -0.202 0.000 0.911 257 R HN 0.283 nan 8.270 nan 0.000 0.468 258 A N 0.870 123.380 122.820 -0.515 0.000 1.984 258 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 258 A C 0.050 177.090 177.584 -0.907 0.000 1.173 258 A CA 0.179 51.726 52.037 -0.816 0.000 0.673 258 A CB 0.146 18.398 19.000 -1.247 0.000 0.830 258 A HN 0.289 nan 8.150 nan 0.000 0.453 259 F N 1.126 121.009 119.950 -0.112 0.000 2.564 259 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 259 F C -2.620 173.010 175.800 -0.284 0.000 1.161 259 F CA -3.690 54.185 58.000 -0.209 0.000 1.198 259 F CB 0.634 39.481 39.000 -0.254 0.000 1.424 259 F HN -0.032 nan 8.300 nan 0.000 0.517 260 P HA 0.117 nan 4.420 nan 0.000 0.268 260 P C -0.251 176.996 177.300 -0.089 0.000 1.205 260 P CA 0.192 63.190 63.100 -0.171 0.000 0.771 260 P CB 1.918 33.486 31.700 -0.220 0.000 0.858 261 S N 2.438 118.098 115.700 -0.068 0.000 2.572 261 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 261 S C -2.544 172.044 174.600 -0.020 0.000 1.150 261 S CA -1.133 57.044 58.200 -0.038 0.000 0.944 261 S CB 0.728 63.785 63.200 -0.238 0.000 1.071 261 S HN 0.334 nan 8.310 nan 0.000 0.479 262 P HA 0.569 nan 4.420 nan 0.000 0.277 262 P C -0.884 176.558 177.300 0.236 0.000 1.271 262 P CA -0.308 62.870 63.100 0.130 0.000 0.795 262 P CB 0.282 32.024 31.700 0.069 0.000 1.101 263 F N -2.776 117.203 119.950 0.048 0.000 2.726 263 F HA 0.620 5.147 4.527 -0.000 0.000 0.324 263 F C -0.990 174.905 175.800 0.159 0.000 1.140 263 F CA -1.391 56.656 58.000 0.079 0.000 0.964 263 F CB 0.428 39.499 39.000 0.118 0.000 1.399 263 F HN 0.108 nan 8.300 nan 0.000 0.491 264 S N 1.707 117.341 115.700 -0.109 0.000 2.452 264 S HA 0.436 4.906 4.470 -0.000 0.000 0.284 264 S C -0.610 173.786 174.600 -0.339 0.000 1.171 264 S CA -0.408 57.688 58.200 -0.174 0.000 1.064 264 S CB 0.884 64.107 63.200 0.039 0.000 0.967 264 S HN 0.626 nan 8.310 nan 0.000 0.484 265 L N 5.902 126.900 121.223 -0.374 0.000 2.448 265 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 265 L C 0.619 177.447 176.870 -0.070 0.000 1.201 265 L CA 0.552 55.201 54.840 -0.319 0.000 1.036 265 L CB -1.084 40.677 42.059 -0.497 0.000 1.325 265 L HN 0.813 nan 8.230 nan 0.000 0.441 266 T N -0.566 113.998 114.554 0.017 0.000 2.888 266 T HA 0.446 4.795 4.350 -0.000 0.000 0.288 266 T C 1.125 175.813 174.700 -0.020 0.000 1.063 266 T CA -0.513 61.594 62.100 0.012 0.000 1.010 266 T CB 1.093 69.985 68.868 0.040 0.000 1.214 266 T HN -0.061 nan 8.240 nan 0.000 0.533 267 V N 0.852 120.707 119.914 -0.099 0.000 2.307 267 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 267 V C 2.560 178.544 176.094 -0.183 0.000 1.045 267 V CA 2.469 64.682 62.300 -0.144 0.000 1.024 267 V CB -1.048 30.647 31.823 -0.215 0.000 0.651 267 V HN 1.101 nan 8.190 nan 0.000 0.449 268 D N 0.678 120.904 120.400 -0.289 0.000 2.104 268 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 268 D C 2.092 178.448 176.300 0.094 0.000 0.994 268 D CA 1.753 55.661 54.000 -0.153 0.000 0.830 268 D CB -0.207 40.578 40.800 -0.026 0.000 0.959 268 D HN 0.350 nan 8.370 nan 0.000 0.452 269 A N 0.542 123.421 122.820 0.098 0.000 1.892 269 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 269 A C 2.450 179.903 177.584 -0.219 0.000 1.188 269 A CA 2.657 54.674 52.037 -0.034 0.000 0.631 269 A CB -1.298 17.845 19.000 0.239 0.000 0.822 269 A HN 0.397 nan 8.150 nan 0.000 0.447 270 A N -0.712 122.080 122.820 -0.047 0.000 1.877 270 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 270 A C 2.251 179.921 177.584 0.144 0.000 1.186 270 A CA 1.791 53.841 52.037 0.022 0.000 0.620 270 A CB -0.981 18.042 19.000 0.039 0.000 0.822 270 A HN 0.421 nan 8.150 nan 0.000 0.443 271 V N 0.143 120.128 119.914 0.118 0.000 2.295 271 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 271 V C 2.753 178.976 176.094 0.216 0.000 1.049 271 V CA 2.083 64.497 62.300 0.190 0.000 1.024 271 V CB -0.849 31.154 31.823 0.300 0.000 0.648 271 V HN 0.533 nan 8.190 nan 0.000 0.447 272 Q N -0.057 119.846 119.800 0.171 0.000 2.096 272 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 272 Q C 2.261 178.323 176.000 0.104 0.000 0.982 272 Q CA 1.747 57.646 55.803 0.160 0.000 0.850 272 Q CB -0.533 28.335 28.738 0.217 0.000 0.901 272 Q HN 0.721 nan 8.270 nan 0.000 0.422 273 Q N -0.659 119.110 119.800 -0.052 0.000 2.181 273 Q HA -0.191 4.149 4.340 -0.000 0.000 0.205 273 Q C 1.848 177.979 176.000 0.220 0.000 0.980 273 Q CA 1.389 57.190 55.803 -0.003 0.000 0.862 273 Q CB -0.178 28.415 28.738 -0.242 0.000 0.905 273 Q HN 0.560 nan 8.270 nan 0.000 0.429 274 H N -0.122 119.051 119.070 0.172 0.000 2.363 274 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 274 H C 1.831 177.247 175.328 0.147 0.000 1.074 274 H CA 1.104 57.264 56.048 0.187 0.000 1.354 274 H CB 0.038 29.887 29.762 0.145 0.000 1.397 274 H HN 0.101 nan 8.280 nan 0.000 0.516 275 L N -0.250 121.125 121.223 0.252 0.000 2.265 275 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 275 L C 2.057 179.014 176.870 0.144 0.000 1.117 275 L CA 0.828 55.770 54.840 0.171 0.000 0.782 275 L CB -0.317 41.830 42.059 0.148 0.000 0.914 275 L HN 0.375 nan 8.230 nan 0.000 0.441 276 M N -1.350 118.357 119.600 0.178 0.000 2.296 276 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 276 M C 0.641 177.039 176.300 0.162 0.000 1.064 276 M CA 0.970 56.373 55.300 0.171 0.000 1.109 276 M CB -0.036 32.713 32.600 0.248 0.000 1.396 276 M HN 0.161 nan 8.290 nan 0.000 0.430 277 M N 0.681 120.367 119.600 0.143 0.000 2.250 277 M HA 0.160 4.640 4.480 -0.000 0.000 0.344 277 M C 0.077 176.413 176.300 0.059 0.000 1.150 277 M CA 0.002 55.349 55.300 0.078 0.000 1.147 277 M CB 0.619 33.162 32.600 -0.095 0.000 1.498 277 M HN 0.047 nan 8.290 nan 0.000 0.461 278 E N 0.138 120.369 120.200 0.052 0.000 2.331 278 E HA 0.406 4.755 4.350 -0.000 0.000 0.272 278 E C 0.761 177.383 176.600 0.037 0.000 1.036 278 E CA 0.554 56.977 56.400 0.039 0.000 0.864 278 E CB 0.580 30.297 29.700 0.029 0.000 1.035 278 E HN 0.887 nan 8.360 nan 0.000 0.408 279 G N 2.560 111.382 108.800 0.037 0.000 2.136 279 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 279 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 279 G C -0.111 174.813 174.900 0.040 0.000 0.989 279 G CA 0.182 45.302 45.100 0.033 0.000 0.682 279 G HN 0.447 nan 8.290 nan 0.000 0.522 280 V N 2.955 122.901 119.914 0.053 0.000 2.250 280 V HA 0.360 4.480 4.120 -0.000 0.000 0.268 280 V C -1.403 174.740 176.094 0.081 0.000 1.043 280 V CA -1.285 61.062 62.300 0.078 0.000 0.814 280 V CB 1.330 33.216 31.823 0.105 0.000 1.072 280 V HN 0.316 nan 8.190 nan 0.000 0.451 281 P HA 0.086 nan 4.420 nan 0.000 0.267 281 P C 1.157 178.499 177.300 0.070 0.000 1.205 281 P CA 0.246 63.379 63.100 0.055 0.000 0.765 281 P CB 1.486 33.207 31.700 0.034 0.000 0.828 282 S N 3.470 119.211 115.700 0.068 0.000 2.387 282 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 282 S C 1.953 176.599 174.600 0.076 0.000 1.035 282 S CA 1.131 59.375 58.200 0.072 0.000 1.014 282 S CB -1.292 61.941 63.200 0.055 0.000 0.836 282 S HN 0.515 nan 8.310 nan 0.000 0.466 283 A N 1.684 124.544 122.820 0.066 0.000 2.084 283 A HA -0.057 4.263 4.320 -0.000 0.000 0.221 283 A C 2.153 179.823 177.584 0.143 0.000 1.161 283 A CA 1.547 53.633 52.037 0.082 0.000 0.653 283 A CB -0.479 18.552 19.000 0.051 0.000 0.802 283 A HN 0.680 nan 8.150 nan 0.000 0.457 284 K N -0.957 119.516 120.400 0.122 0.000 2.374 284 K HA 0.313 4.633 4.320 -0.000 0.000 0.196 284 K C -0.374 176.353 176.600 0.212 0.000 1.023 284 K CA -0.094 56.294 56.287 0.169 0.000 1.103 284 K CB 0.333 32.867 32.500 0.057 0.000 0.848 284 K HN 0.443 nan 8.250 nan 0.000 0.528 285 I N 2.019 122.672 120.570 0.138 0.000 2.371 285 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 285 I C -0.442 175.708 176.117 0.056 0.000 1.028 285 I CA -0.650 60.695 61.300 0.074 0.000 1.345 285 I CB 1.390 39.419 38.000 0.049 0.000 1.407 285 I HN -0.281 nan 8.210 nan 0.000 0.501 286 V N 7.389 127.310 119.914 0.013 0.000 2.487 286 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 286 V C 0.048 176.144 176.094 0.003 0.000 1.028 286 V CA -0.679 61.601 62.300 -0.034 0.000 0.860 286 V CB 1.820 33.562 31.823 -0.136 0.000 0.991 286 V HN 0.709 nan 8.190 nan 0.000 0.427 287 M N 4.287 123.915 119.600 0.046 0.000 2.146 287 M HA 0.511 4.991 4.480 -0.000 0.000 0.352 287 M C 0.553 176.913 176.300 0.100 0.000 1.343 287 M CA -0.097 55.244 55.300 0.068 0.000 1.115 287 M CB 0.490 33.158 32.600 0.113 0.000 1.657 287 M HN 0.813 nan 8.290 nan 0.000 0.471 288 G N 4.456 113.313 108.800 0.095 0.000 2.390 288 G HA2 0.512 4.472 3.960 -0.000 0.000 0.270 288 G HA3 0.512 4.472 3.960 -0.000 0.000 0.270 288 G C -0.749 174.381 174.900 0.383 0.000 1.211 288 G CA -0.544 44.700 45.100 0.240 0.000 0.842 288 G HN 0.820 nan 8.290 nan 0.000 0.519 289 V N 0.197 120.401 119.914 0.482 0.000 2.823 289 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 289 V C -2.620 173.755 176.094 0.469 0.000 1.072 289 V CA -2.729 59.848 62.300 0.462 0.000 0.937 289 V CB 2.613 34.554 31.823 0.197 0.000 1.013 289 V HN 0.647 nan 8.190 nan 0.000 0.430 290 P HA 0.464 nan 4.420 nan 0.000 0.290 290 P C -0.900 176.590 177.300 0.317 0.000 1.275 290 P CA -0.315 62.724 63.100 -0.102 0.000 0.841 290 P CB 1.583 32.824 31.700 -0.765 0.000 1.042 291 F N 1.827 121.785 119.950 0.013 0.000 2.684 291 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 291 F C 0.240 176.119 175.800 0.132 0.000 1.120 291 F CA -0.531 57.503 58.000 0.056 0.000 1.332 291 F CB -0.494 38.512 39.000 0.010 0.000 0.986 291 F HN 0.234 nan 8.300 nan 0.000 0.524 292 Y N -2.534 117.927 120.300 0.269 0.000 2.588 292 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 292 Y C -0.164 175.845 175.900 0.182 0.000 1.065 292 Y CA -2.226 55.983 58.100 0.181 0.000 1.038 292 Y CB 0.856 39.405 38.460 0.149 0.000 1.297 292 Y HN -0.087 nan 8.280 nan 0.000 0.467 293 G N 1.332 110.265 108.800 0.222 0.000 2.489 293 G HA2 0.701 4.661 3.960 -0.000 0.000 0.327 293 G HA3 0.701 4.661 3.960 -0.000 0.000 0.327 293 G C -1.439 173.584 174.900 0.205 0.000 1.189 293 G CA -1.527 43.678 45.100 0.175 0.000 0.962 293 G HN 0.675 nan 8.290 nan 0.000 0.486 294 R N -0.115 120.481 120.500 0.159 0.000 2.437 294 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 294 R C -0.382 175.940 176.300 0.037 0.000 0.955 294 R CA -0.491 55.659 56.100 0.083 0.000 0.851 294 R CB 2.080 32.423 30.300 0.072 0.000 1.161 294 R HN 0.619 nan 8.270 nan 0.000 0.446 295 A N 3.460 126.263 122.820 -0.029 0.000 2.312 295 A HA 0.766 5.086 4.320 -0.000 0.000 0.328 295 A C -1.054 176.611 177.584 0.135 0.000 1.158 295 A CA -0.394 51.727 52.037 0.140 0.000 0.821 295 A CB 0.566 19.653 19.000 0.144 0.000 1.170 295 A HN 0.557 nan 8.150 nan 0.000 0.490 296 F N 0.361 120.481 119.950 0.283 0.000 2.593 296 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 296 F C 0.417 176.225 175.800 0.013 0.000 1.060 296 F CA -0.516 57.550 58.000 0.110 0.000 0.940 296 F CB 2.427 41.399 39.000 -0.046 0.000 1.268 296 F HN 0.688 nan 8.300 nan 0.000 0.475 297 K N -0.670 119.665 120.400 -0.107 0.000 2.443 297 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 297 K C 0.116 176.648 176.600 -0.114 0.000 0.972 297 K CA -0.729 55.353 56.287 -0.341 0.000 0.833 297 K CB 2.088 33.837 32.500 -1.250 0.000 1.317 297 K HN 0.974 nan 8.250 nan 0.000 0.441 298 G N 0.402 109.155 108.800 -0.079 0.000 2.198 298 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 298 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 298 G C -0.008 174.922 174.900 0.049 0.000 1.042 298 G CA 0.180 45.267 45.100 -0.022 0.000 0.791 298 G HN 1.064 nan 8.290 nan 0.000 0.502 299 V N -2.649 117.323 119.914 0.097 0.000 3.036 299 V HA 0.913 5.033 4.120 -0.000 0.000 0.308 299 V C 0.619 176.771 176.094 0.097 0.000 1.070 299 V CA 0.067 62.419 62.300 0.086 0.000 1.056 299 V CB 1.791 33.668 31.823 0.090 0.000 1.084 299 V HN 0.498 nan 8.190 nan 0.000 0.471 300 S N 1.073 116.796 115.700 0.038 0.000 2.718 300 S HA 0.816 5.286 4.470 -0.000 0.000 0.300 300 S C 0.302 174.927 174.600 0.042 0.000 1.117 300 S CA 0.022 58.252 58.200 0.049 0.000 1.002 300 S CB 1.496 64.696 63.200 0.001 0.000 1.092 300 S HN 1.386 nan 8.310 nan 0.000 0.542 301 G N -1.085 107.759 108.800 0.073 0.000 2.557 301 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 301 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 301 G C 0.765 175.633 174.900 -0.053 0.000 1.311 301 G CA -0.090 45.026 45.100 0.028 0.000 1.030 301 G HN 1.349 nan 8.290 nan 0.000 0.509 302 G N -1.021 107.736 108.800 -0.072 0.000 2.428 302 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.199 302 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.199 302 G C 0.463 175.316 174.900 -0.078 0.000 1.005 302 G CA 0.482 45.550 45.100 -0.054 0.000 0.671 302 G HN 0.956 nan 8.290 nan 0.000 0.485 303 N N -0.049 118.555 118.700 -0.160 0.000 2.545 303 N HA 0.412 5.152 4.740 -0.000 0.000 0.283 303 N C 1.071 176.439 175.510 -0.237 0.000 1.596 303 N CA 0.624 53.584 53.050 -0.151 0.000 0.862 303 N CB 0.069 38.477 38.487 -0.132 0.000 1.422 303 N HN 1.331 nan 8.380 nan 0.000 0.489 304 G N 0.391 108.983 108.800 -0.348 0.000 2.249 304 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 304 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 304 G C 0.929 175.471 174.900 -0.598 0.000 1.036 304 G CA 0.370 45.188 45.100 -0.470 0.000 0.824 304 G HN 0.893 nan 8.290 nan 0.000 0.504 305 G N -1.993 106.319 108.800 -0.813 0.000 2.179 305 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 305 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 305 G C 0.405 174.680 174.900 -1.042 0.000 0.977 305 G CA 1.115 45.904 45.100 -0.519 0.000 0.641 305 G HN 1.218 nan 8.290 nan 0.000 0.533 306 Q N -0.958 118.222 119.800 -1.034 0.000 2.299 306 Q HA 0.504 4.844 4.340 -0.000 0.000 0.246 306 Q C 0.530 175.887 176.000 -1.072 0.000 0.935 306 Q CA -0.624 54.275 55.803 -1.506 0.000 0.887 306 Q CB 0.401 28.129 28.738 -1.685 0.000 1.223 306 Q HN 0.607 nan 8.270 nan 0.000 0.439 307 Y N -1.372 118.547 120.300 -0.635 0.000 3.396 307 Y HA -0.274 4.276 4.550 -0.000 0.000 0.214 307 Y C 0.043 175.740 175.900 -0.340 0.000 1.203 307 Y CA 0.745 58.601 58.100 -0.406 0.000 1.401 307 Y CB -2.332 35.957 38.460 -0.284 0.000 1.409 307 Y HN 0.476 nan 8.280 nan 0.000 0.594 308 S N -0.170 115.333 115.700 -0.328 0.000 2.621 308 S HA 0.801 5.271 4.470 -0.000 0.000 0.302 308 S C 0.356 174.872 174.600 -0.140 0.000 1.093 308 S CA -0.142 57.925 58.200 -0.221 0.000 1.017 308 S CB 1.373 64.419 63.200 -0.256 0.000 1.077 308 S HN 0.562 nan 8.310 nan 0.000 0.517 309 S N 1.747 117.401 115.700 -0.076 0.000 2.603 309 S HA 0.597 5.067 4.470 -0.000 0.000 0.268 309 S C -0.262 174.346 174.600 0.013 0.000 1.317 309 S CA -0.212 57.958 58.200 -0.049 0.000 1.012 309 S CB 0.151 63.305 63.200 -0.078 0.000 0.926 309 S HN 1.089 nan 8.310 nan 0.000 0.539 310 H N -2.091 116.955 119.070 -0.040 0.000 2.947 310 H HA 0.705 5.261 4.556 -0.000 0.000 0.290 310 H C -0.413 174.916 175.328 0.002 0.000 1.430 310 H CA -0.502 55.542 56.048 -0.008 0.000 1.189 310 H CB 0.903 30.707 29.762 0.069 0.000 1.875 310 H HN 0.560 nan 8.280 nan 0.000 0.568 311 S N -0.855 114.868 115.700 0.038 0.000 2.843 311 S HA 0.228 4.698 4.470 -0.000 0.000 0.249 311 S C -0.546 174.098 174.600 0.073 0.000 1.047 311 S CA -0.404 57.774 58.200 -0.035 0.000 1.042 311 S CB -0.681 62.482 63.200 -0.062 0.000 0.936 311 S HN 0.645 nan 8.310 nan 0.000 0.531 312 T N 4.750 119.539 114.554 0.391 0.000 2.794 312 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 312 T C -2.659 172.236 174.700 0.325 0.000 0.949 312 T CA -0.996 61.301 62.100 0.328 0.000 1.101 312 T CB 0.682 69.734 68.868 0.307 0.000 0.905 312 T HN 0.180 nan 8.240 nan 0.000 0.516 313 P HA 0.242 nan 4.420 nan 0.000 0.269 313 P C 0.865 178.345 177.300 0.300 0.000 1.209 313 P CA -0.165 63.101 63.100 0.276 0.000 0.776 313 P CB 0.532 32.411 31.700 0.299 0.000 0.876 314 G N 1.139 110.094 108.800 0.259 0.000 2.850 314 G HA2 0.015 3.975 3.960 -0.000 0.000 0.211 314 G HA3 0.015 3.975 3.960 -0.000 0.000 0.211 314 G C 0.042 175.092 174.900 0.251 0.000 1.124 314 G CA 0.037 45.315 45.100 0.298 0.000 0.769 314 G HN 0.416 nan 8.290 nan 0.000 0.535 315 E N 1.539 121.856 120.200 0.196 0.000 2.398 315 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 315 E C -0.803 175.895 176.600 0.163 0.000 1.046 315 E CA 0.268 56.759 56.400 0.152 0.000 0.908 315 E CB 0.853 30.621 29.700 0.115 0.000 0.963 315 E HN 0.050 nan 8.360 nan 0.000 0.431 316 D N 2.901 123.382 120.400 0.135 0.000 2.278 316 D HA 0.272 4.911 4.640 -0.000 0.000 0.245 316 D C -1.875 174.505 176.300 0.135 0.000 1.052 316 D CA -1.284 52.799 54.000 0.139 0.000 0.834 316 D CB 1.069 41.941 40.800 0.120 0.000 1.194 316 D HN 0.306 nan 8.370 nan 0.000 0.481 317 P HA 0.091 nan 4.420 nan 0.000 0.274 317 P C -0.315 177.099 177.300 0.190 0.000 1.256 317 P CA -0.489 62.701 63.100 0.150 0.000 0.795 317 P CB 0.537 32.313 31.700 0.128 0.000 1.038 318 Y N 3.119 123.473 120.300 0.089 0.000 2.802 318 Y HA 0.008 4.558 4.550 -0.000 0.000 0.333 318 Y C -1.059 174.904 175.900 0.105 0.000 1.244 318 Y CA -1.904 56.262 58.100 0.110 0.000 1.558 318 Y CB -0.214 38.318 38.460 0.120 0.000 1.233 318 Y HN 0.279 nan 8.280 nan 0.000 0.547 319 P HA -0.052 nan 4.420 nan 0.000 0.239 319 P C -0.505 176.565 177.300 -0.382 0.000 1.184 319 P CA 1.043 63.996 63.100 -0.245 0.000 0.760 319 P CB 0.164 31.795 31.700 -0.115 0.000 0.884 320 S N -1.695 113.544 115.700 -0.769 0.000 2.840 320 S HA 0.453 4.923 4.470 -0.000 0.000 0.307 320 S C 0.545 174.911 174.600 -0.390 0.000 1.180 320 S CA -0.001 57.898 58.200 -0.501 0.000 0.846 320 S CB 1.011 63.974 63.200 -0.396 0.000 1.233 320 S HN -0.008 nan 8.310 nan 0.000 0.548 321 T N -2.529 111.842 114.554 -0.304 0.000 3.084 321 T HA 0.270 4.620 4.350 -0.000 0.000 0.270 321 T C -0.286 173.934 174.700 -0.800 0.000 1.008 321 T CA 0.032 61.834 62.100 -0.497 0.000 0.900 321 T CB -0.401 68.311 68.868 -0.260 0.000 1.084 321 T HN 0.530 nan 8.240 nan 0.000 0.538 322 D N 1.942 122.154 120.400 -0.314 0.000 2.383 322 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 322 D C -1.063 175.235 176.300 -0.004 0.000 1.263 322 D CA -0.574 53.381 54.000 -0.076 0.000 0.936 322 D CB -0.153 40.774 40.800 0.212 0.000 1.053 322 D HN 0.309 nan 8.370 nan 0.000 0.507 323 Y N 4.805 125.156 120.300 0.085 0.000 2.691 323 Y HA 0.148 4.698 4.550 -0.000 0.000 0.338 323 Y C 0.862 176.667 175.900 -0.159 0.000 1.148 323 Y CA -1.188 56.808 58.100 -0.173 0.000 1.430 323 Y CB -0.229 38.151 38.460 -0.133 0.000 1.303 323 Y HN 0.520 nan 8.280 nan 0.000 0.499 324 W N 1.021 122.388 121.300 0.111 0.000 3.139 324 W HA 0.205 4.865 4.660 -0.000 0.000 0.260 324 W C -0.401 176.112 176.519 -0.010 0.000 1.312 324 W CA -0.272 57.095 57.345 0.037 0.000 1.606 324 W CB -0.016 29.469 29.460 0.042 0.000 1.118 324 W HN 0.283 nan 8.180 nan 0.000 0.675 325 L N 3.283 124.370 121.223 -0.226 0.000 2.433 325 L HA 0.129 4.469 4.340 -0.000 0.000 0.284 325 L C 0.232 177.063 176.870 -0.064 0.000 1.120 325 L CA -0.189 54.594 54.840 -0.094 0.000 0.879 325 L CB 0.671 42.540 42.059 -0.317 0.000 1.232 325 L HN -0.344 nan 8.230 nan 0.000 0.454 326 V N 5.242 125.155 119.914 -0.001 0.000 2.557 326 V HA 0.067 4.187 4.120 -0.000 0.000 0.301 326 V C 1.379 177.314 176.094 -0.266 0.000 1.026 326 V CA 1.340 63.562 62.300 -0.130 0.000 1.137 326 V CB 0.466 32.145 31.823 -0.240 0.000 0.917 326 V HN 1.116 nan 8.190 nan 0.000 0.484 327 G N 3.272 111.725 108.800 -0.577 0.000 2.199 327 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 327 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 327 G C 0.514 175.140 174.900 -0.455 0.000 0.982 327 G CA 0.048 44.529 45.100 -1.033 0.000 0.632 327 G HN 0.988 nan 8.290 nan 0.000 0.529 328 C N 2.223 121.340 119.300 -0.304 0.000 2.145 328 C HA 0.605 5.065 4.460 -0.000 0.000 0.374 328 C C 1.790 176.653 174.990 -0.212 0.000 1.035 328 C CA 0.109 58.981 59.018 -0.243 0.000 1.431 328 C CB -1.167 26.420 27.740 -0.255 0.000 1.789 328 C HN 0.539 nan 8.230 nan 0.000 0.483 329 E N 1.274 121.374 120.200 -0.166 0.000 2.152 329 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 329 E C 1.888 178.395 176.600 -0.155 0.000 0.983 329 E CA 0.892 57.211 56.400 -0.136 0.000 0.818 329 E CB 0.085 29.735 29.700 -0.083 0.000 0.758 329 E HN 0.861 nan 8.360 nan 0.000 0.467 330 E N 0.681 120.792 120.200 -0.149 0.000 2.110 330 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 330 E C 1.855 178.333 176.600 -0.202 0.000 0.988 330 E CA 1.211 57.528 56.400 -0.139 0.000 0.804 330 E CB -0.004 29.629 29.700 -0.112 0.000 0.745 330 E HN 0.256 nan 8.360 nan 0.000 0.458 331 C N 0.035 119.177 119.300 -0.263 0.000 2.432 331 C HA -0.039 4.421 4.460 -0.000 0.000 0.280 331 C C 2.585 177.242 174.990 -0.556 0.000 1.353 331 C CA 0.181 58.977 59.018 -0.371 0.000 1.766 331 C CB -0.688 26.810 27.740 -0.405 0.000 1.924 331 C HN 0.326 nan 8.230 nan 0.000 0.509 332 V N 1.155 120.770 119.914 -0.497 0.000 2.283 332 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 332 V C 2.731 178.548 176.094 -0.463 0.000 1.039 332 V CA 2.008 63.923 62.300 -0.642 0.000 1.016 332 V CB -0.735 30.912 31.823 -0.294 0.000 0.650 332 V HN 0.512 nan 8.190 nan 0.000 0.449 333 R N 0.495 120.837 120.500 -0.263 0.000 2.080 333 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 333 R C 1.688 177.896 176.300 -0.153 0.000 1.137 333 R CA 2.268 58.272 56.100 -0.161 0.000 0.943 333 R CB -0.425 29.812 30.300 -0.104 0.000 0.846 333 R HN 0.465 nan 8.270 nan 0.000 0.431 334 D N 0.567 120.864 120.400 -0.172 0.000 2.349 334 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 334 D C 0.403 176.618 176.300 -0.141 0.000 1.029 334 D CA 1.234 55.162 54.000 -0.121 0.000 0.879 334 D CB 0.346 41.090 40.800 -0.093 0.000 0.906 334 D HN 0.408 nan 8.370 nan 0.000 0.528 335 K N 1.134 121.367 120.400 -0.279 0.000 3.148 335 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 335 K C -0.122 176.460 176.600 -0.029 0.000 0.996 335 K CA 1.254 57.396 56.287 -0.241 0.000 0.737 335 K CB -2.550 29.980 32.500 0.050 0.000 1.308 335 K HN 0.331 nan 8.250 nan 0.000 0.470 336 D N -0.745 119.505 120.400 -0.250 0.000 2.548 336 D HA 0.276 4.916 4.640 -0.000 0.000 0.214 336 D C -2.559 173.430 176.300 -0.518 0.000 1.345 336 D CA -0.825 52.989 54.000 -0.310 0.000 0.945 336 D CB 2.047 42.752 40.800 -0.159 0.000 1.499 336 D HN 0.070 nan 8.370 nan 0.000 0.579 337 P HA 0.156 nan 4.420 nan 0.000 0.255 337 P C 0.656 177.422 177.300 -0.889 0.000 1.248 337 P CA -0.006 62.505 63.100 -0.981 0.000 0.807 337 P CB 0.460 31.209 31.700 -1.585 0.000 1.150 338 R N 0.393 120.551 120.500 -0.570 0.000 2.317 338 R HA 0.279 4.619 4.340 -0.000 0.000 0.208 338 R C 1.020 177.223 176.300 -0.163 0.000 0.914 338 R CA 0.321 56.264 56.100 -0.262 0.000 1.060 338 R CB -0.164 30.063 30.300 -0.123 0.000 1.015 338 R HN 0.329 nan 8.270 nan 0.000 0.498 339 I N -3.479 116.984 120.570 -0.179 0.000 2.722 339 I HA 0.768 4.938 4.170 -0.000 0.000 0.295 339 I C -1.339 174.721 176.117 -0.095 0.000 1.161 339 I CA -1.440 59.816 61.300 -0.072 0.000 1.032 339 I CB 2.504 40.470 38.000 -0.057 0.000 1.244 339 I HN -0.230 nan 8.210 nan 0.000 0.421 340 A N 3.069 125.875 122.820 -0.024 0.000 2.488 340 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 340 A C -0.262 177.341 177.584 0.030 0.000 1.044 340 A CA -0.426 51.574 52.037 -0.062 0.000 0.693 340 A CB 1.654 20.558 19.000 -0.160 0.000 1.272 340 A HN 1.018 nan 8.150 nan 0.000 0.402 341 S N 1.365 117.078 115.700 0.021 0.000 2.573 341 S HA 0.168 4.638 4.470 -0.000 0.000 0.277 341 S C 0.894 175.516 174.600 0.037 0.000 1.346 341 S CA 0.455 58.703 58.200 0.079 0.000 1.034 341 S CB 0.082 63.297 63.200 0.025 0.000 0.879 341 S HN 1.307 nan 8.310 nan 0.000 0.528 342 Y N 2.517 122.804 120.300 -0.022 0.000 2.207 342 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 342 Y C 2.663 178.496 175.900 -0.113 0.000 1.156 342 Y CA 2.108 60.151 58.100 -0.095 0.000 1.182 342 Y CB -0.321 38.057 38.460 -0.136 0.000 0.979 342 Y HN 0.834 nan 8.280 nan 0.000 0.521 343 R N -0.083 120.375 120.500 -0.071 0.000 2.091 343 R HA -0.268 4.072 4.340 -0.000 0.000 0.238 343 R C 2.362 178.540 176.300 -0.204 0.000 1.136 343 R CA 1.977 58.000 56.100 -0.128 0.000 0.959 343 R CB -0.318 29.995 30.300 0.021 0.000 0.856 343 R HN 0.413 nan 8.270 nan 0.000 0.437 344 Q N 0.602 120.300 119.800 -0.169 0.000 2.079 344 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 344 Q C 2.039 177.878 176.000 -0.269 0.000 0.974 344 Q CA 1.619 57.315 55.803 -0.178 0.000 0.840 344 Q CB -0.234 28.414 28.738 -0.150 0.000 0.898 344 Q HN 0.443 nan 8.270 nan 0.000 0.430 345 L N 0.345 121.344 121.223 -0.374 0.000 2.012 345 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 345 L C 2.565 179.149 176.870 -0.478 0.000 1.073 345 L CA 1.994 56.532 54.840 -0.504 0.000 0.748 345 L CB -0.720 40.931 42.059 -0.679 0.000 0.891 345 L HN 0.438 nan 8.230 nan 0.000 0.431 346 E N 0.200 120.057 120.200 -0.572 0.000 2.070 346 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 346 E C 2.190 178.654 176.600 -0.227 0.000 1.004 346 E CA 1.636 57.767 56.400 -0.449 0.000 0.805 346 E CB -0.009 29.367 29.700 -0.541 0.000 0.744 346 E HN 0.526 nan 8.360 nan 0.000 0.451 347 Q N -0.410 119.282 119.800 -0.180 0.000 2.167 347 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 347 Q C 2.215 178.243 176.000 0.046 0.000 0.970 347 Q CA 1.602 57.370 55.803 -0.058 0.000 0.855 347 Q CB -0.025 28.689 28.738 -0.040 0.000 0.911 347 Q HN 0.389 nan 8.270 nan 0.000 0.438 348 M N -0.151 119.443 119.600 -0.009 0.000 2.175 348 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 348 M C 1.948 178.382 176.300 0.222 0.000 1.063 348 M CA 1.232 56.623 55.300 0.151 0.000 1.119 348 M CB -0.022 32.455 32.600 -0.205 0.000 1.377 348 M HN 0.218 nan 8.290 nan 0.000 0.415 349 L N 0.074 121.293 121.223 -0.007 0.000 2.109 349 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 349 L C 2.605 179.487 176.870 0.020 0.000 1.086 349 L CA 1.269 56.117 54.840 0.014 0.000 0.760 349 L CB -0.360 41.652 42.059 -0.079 0.000 0.910 349 L HN 0.450 nan 8.230 nan 0.000 0.437 350 Q N -1.325 118.467 119.800 -0.013 0.000 2.432 350 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 350 Q C 1.678 177.636 176.000 -0.069 0.000 0.945 350 Q CA 0.916 56.699 55.803 -0.034 0.000 0.924 350 Q CB -0.220 28.494 28.738 -0.041 0.000 1.016 350 Q HN 0.358 nan 8.270 nan 0.000 0.503 351 G N 0.932 109.686 108.800 -0.078 0.000 3.026 351 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 351 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 351 G C 0.596 175.144 174.900 -0.587 0.000 1.169 351 G CA 0.006 44.885 45.100 -0.368 0.000 0.788 351 G HN 0.656 nan 8.290 nan 0.000 0.533 352 N N -0.904 117.655 118.700 -0.234 0.000 2.678 352 N HA -0.268 4.472 4.740 -0.000 0.000 0.268 352 N C 0.599 175.986 175.510 -0.205 0.000 1.010 352 N CA 1.248 54.206 53.050 -0.154 0.000 0.784 352 N CB -2.457 35.946 38.487 -0.140 0.000 0.905 352 N HN 0.513 nan 8.380 nan 0.000 0.552 353 Y N -0.512 119.844 120.300 0.094 0.000 2.468 353 Y HA 0.439 4.989 4.550 -0.000 0.000 0.268 353 Y C 2.079 177.969 175.900 -0.016 0.000 1.177 353 Y CA 0.617 58.763 58.100 0.077 0.000 1.265 353 Y CB 0.411 38.975 38.460 0.174 0.000 1.103 353 Y HN 1.193 nan 8.280 nan 0.000 0.522 354 G N -1.063 107.748 108.800 0.019 0.000 2.131 354 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.201 354 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.201 354 G C -0.491 174.186 174.900 -0.371 0.000 1.000 354 G CA -0.667 44.277 45.100 -0.260 0.000 0.680 354 G HN 0.224 nan 8.290 nan 0.000 0.514 355 Y N 0.703 121.041 120.300 0.063 0.000 2.334 355 Y HA 0.622 5.172 4.550 -0.000 0.000 0.328 355 Y C 0.884 176.796 175.900 0.019 0.000 1.130 355 Y CA -0.332 57.816 58.100 0.080 0.000 1.163 355 Y CB 1.226 39.760 38.460 0.123 0.000 1.207 355 Y HN 0.258 nan 8.280 nan 0.000 0.471 356 Q N 2.425 122.345 119.800 0.200 0.000 2.333 356 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 356 Q C -0.788 175.275 176.000 0.106 0.000 1.012 356 Q CA -1.048 54.827 55.803 0.119 0.000 0.824 356 Q CB 2.496 31.295 28.738 0.102 0.000 1.290 356 Q HN 0.514 nan 8.270 nan 0.000 0.449 357 R N 3.815 124.357 120.500 0.069 0.000 2.205 357 R HA 0.350 4.690 4.340 -0.000 0.000 0.342 357 R C -0.986 175.291 176.300 -0.039 0.000 1.058 357 R CA -0.026 56.105 56.100 0.053 0.000 0.904 357 R CB 0.174 30.538 30.300 0.107 0.000 1.089 357 R HN 0.591 nan 8.270 nan 0.000 0.471 358 L N 3.359 124.417 121.223 -0.276 0.000 2.376 358 L HA 0.601 4.941 4.340 -0.000 0.000 0.267 358 L C -0.459 176.248 176.870 -0.272 0.000 1.035 358 L CA -1.018 53.577 54.840 -0.408 0.000 0.800 358 L CB 1.413 42.974 42.059 -0.831 0.000 1.290 358 L HN 0.624 nan 8.230 nan 0.000 0.462 359 W N 1.641 122.838 121.300 -0.171 0.000 3.259 359 W HA 0.275 4.935 4.660 -0.000 0.000 0.331 359 W C -1.669 174.994 176.519 0.239 0.000 1.144 359 W CA -0.643 56.748 57.345 0.077 0.000 1.227 359 W CB 1.759 31.220 29.460 0.002 0.000 1.371 359 W HN 0.442 nan 8.180 nan 0.000 0.491 360 N N 3.733 122.267 118.700 -0.276 0.000 2.426 360 N HA 0.039 4.779 4.740 -0.000 0.000 0.257 360 N C -0.064 175.067 175.510 -0.632 0.000 1.002 360 N CA 0.350 53.218 53.050 -0.304 0.000 0.942 360 N CB 1.264 39.495 38.487 -0.428 0.000 1.112 360 N HN 0.469 nan 8.380 nan 0.000 0.499 361 D N 2.312 122.603 120.400 -0.182 0.000 2.349 361 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 361 D C 1.025 177.272 176.300 -0.088 0.000 1.029 361 D CA 0.679 54.662 54.000 -0.029 0.000 0.879 361 D CB 0.567 41.497 40.800 0.217 0.000 0.906 361 D HN 0.391 nan 8.370 nan 0.000 0.528 362 K N -1.051 119.272 120.400 -0.129 0.000 2.141 362 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 362 K C 1.965 178.520 176.600 -0.075 0.000 1.045 362 K CA 1.163 57.412 56.287 -0.063 0.000 0.971 362 K CB -0.409 32.072 32.500 -0.032 0.000 0.795 362 K HN 0.228 nan 8.250 nan 0.000 0.459 363 T N -0.836 113.578 114.554 -0.233 0.000 3.100 363 T HA 0.074 4.424 4.350 -0.000 0.000 0.253 363 T C 0.447 174.882 174.700 -0.441 0.000 1.118 363 T CA -0.042 61.883 62.100 -0.292 0.000 1.058 363 T CB 0.039 68.616 68.868 -0.484 0.000 0.953 363 T HN -0.042 nan 8.240 nan 0.000 0.515 364 K N 2.175 122.213 120.400 -0.603 0.000 3.077 364 K HA -0.126 4.194 4.320 -0.000 0.000 0.264 364 K C 0.047 175.982 176.600 -1.109 0.000 1.008 364 K CA 1.345 57.133 56.287 -0.831 0.000 0.740 364 K CB -2.740 29.429 32.500 -0.551 0.000 1.273 364 K HN 0.910 nan 8.250 nan 0.000 0.477 365 T N -2.509 111.222 114.554 -1.371 0.000 2.909 365 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 365 T C -2.892 171.327 174.700 -0.802 0.000 1.073 365 T CA -1.805 59.722 62.100 -0.955 0.000 0.999 365 T CB 3.749 72.304 68.868 -0.521 0.000 1.098 365 T HN -0.163 nan 8.240 nan 0.000 0.477 366 P HA 0.532 nan 4.420 nan 0.000 0.280 366 P C -1.622 175.708 177.300 0.050 0.000 1.272 366 P CA -0.463 62.619 63.100 -0.029 0.000 0.819 366 P CB 0.606 32.229 31.700 -0.129 0.000 1.122 367 Y N -2.170 118.168 120.300 0.064 0.000 2.604 367 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 367 Y C -1.856 174.192 175.900 0.247 0.000 1.158 367 Y CA -1.404 56.777 58.100 0.135 0.000 1.056 367 Y CB 0.408 38.878 38.460 0.017 0.000 1.330 367 Y HN 0.097 nan 8.280 nan 0.000 0.457 368 L N 3.356 124.721 121.223 0.237 0.000 2.317 368 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 368 L C -1.356 175.740 176.870 0.376 0.000 1.024 368 L CA -1.052 53.907 54.840 0.198 0.000 0.810 368 L CB 1.722 43.806 42.059 0.041 0.000 1.240 368 L HN 0.769 nan 8.230 nan 0.000 0.427 369 Y N 1.847 122.312 120.300 0.275 0.000 2.361 369 Y HA 0.346 4.896 4.550 -0.000 0.000 0.337 369 Y C -0.930 175.144 175.900 0.290 0.000 0.965 369 Y CA -1.096 57.204 58.100 0.334 0.000 1.091 369 Y CB 1.296 39.933 38.460 0.295 0.000 1.182 369 Y HN 0.534 nan 8.280 nan 0.000 0.450 370 H N 5.218 124.115 119.070 -0.288 0.000 2.690 370 H HA 0.563 5.118 4.556 -0.000 0.000 0.280 370 H C 0.561 175.441 175.328 -0.747 0.000 1.138 370 H CA 0.291 56.067 56.048 -0.453 0.000 1.241 370 H CB 1.171 30.728 29.762 -0.341 0.000 1.394 370 H HN 0.869 nan 8.280 nan 0.000 0.489 371 A N 3.548 125.824 122.820 -0.906 0.000 1.902 371 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 371 A C 2.207 179.642 177.584 -0.249 0.000 1.181 371 A CA 1.748 53.409 52.037 -0.627 0.000 0.623 371 A CB -0.454 18.348 19.000 -0.330 0.000 0.818 371 A HN 0.839 nan 8.150 nan 0.000 0.443 372 Q N -0.326 119.321 119.800 -0.255 0.000 1.975 372 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 372 Q C 1.359 177.412 176.000 0.088 0.000 0.990 372 Q CA 2.158 57.925 55.803 -0.059 0.000 0.845 372 Q CB -0.219 28.476 28.738 -0.070 0.000 0.913 372 Q HN 0.601 nan 8.270 nan 0.000 0.420 373 N N -0.639 118.243 118.700 0.304 0.000 2.412 373 N HA 0.128 4.868 4.740 -0.000 0.000 0.184 373 N C -0.078 175.473 175.510 0.068 0.000 1.101 373 N CA 0.913 54.031 53.050 0.114 0.000 0.881 373 N CB 0.772 39.218 38.487 -0.068 0.000 0.969 373 N HN 0.500 nan 8.380 nan 0.000 0.459 374 G N 0.549 109.400 108.800 0.084 0.000 2.289 374 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 374 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 374 G C -0.453 174.549 174.900 0.170 0.000 1.089 374 G CA -0.081 45.087 45.100 0.114 0.000 0.939 374 G HN 0.221 nan 8.290 nan 0.000 0.499 375 L N -0.938 120.413 121.223 0.213 0.000 2.331 375 L HA 0.869 5.209 4.340 -0.000 0.000 0.275 375 L C -0.052 177.142 176.870 0.540 0.000 1.022 375 L CA -1.229 53.812 54.840 0.335 0.000 0.812 375 L CB 1.748 44.003 42.059 0.327 0.000 1.257 375 L HN 0.175 nan 8.230 nan 0.000 0.435 376 F N 2.391 122.563 119.950 0.370 0.000 2.561 376 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 376 F C -1.217 174.810 175.800 0.379 0.000 1.126 376 F CA -0.624 57.588 58.000 0.354 0.000 0.918 376 F CB 1.708 40.785 39.000 0.129 0.000 1.199 376 F HN 0.017 nan 8.300 nan 0.000 0.444 377 V N 4.583 124.250 119.914 -0.411 0.000 2.525 377 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 377 V C -0.399 175.442 176.094 -0.422 0.000 1.034 377 V CA -0.705 61.431 62.300 -0.274 0.000 0.863 377 V CB 1.759 33.506 31.823 -0.126 0.000 0.999 377 V HN 0.842 nan 8.190 nan 0.000 0.423 378 T N 5.451 119.873 114.554 -0.220 0.000 2.795 378 T HA 0.760 5.110 4.350 -0.000 0.000 0.282 378 T C -0.886 173.944 174.700 0.218 0.000 0.980 378 T CA -0.127 61.956 62.100 -0.028 0.000 1.012 378 T CB 0.499 69.411 68.868 0.073 0.000 0.936 378 T HN 0.857 nan 8.240 nan 0.000 0.457 379 Y N 1.466 121.768 120.300 0.002 0.000 2.871 379 Y HA 0.770 5.320 4.550 -0.000 0.000 0.331 379 Y C -1.638 174.258 175.900 -0.007 0.000 1.378 379 Y CA -1.554 56.538 58.100 -0.014 0.000 1.079 379 Y CB 0.344 38.795 38.460 -0.015 0.000 1.441 379 Y HN 0.499 nan 8.280 nan 0.000 0.446 380 D N 0.165 120.448 120.400 -0.195 0.000 2.414 380 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 380 D C -1.325 174.664 176.300 -0.519 0.000 1.008 380 D CA 0.046 53.818 54.000 -0.380 0.000 1.001 380 D CB 1.854 42.574 40.800 -0.133 0.000 1.277 380 D HN 0.754 nan 8.370 nan 0.000 0.538 381 D N -1.395 118.529 120.400 -0.793 0.000 2.838 381 D HA 0.383 5.023 4.640 -0.000 0.000 0.334 381 D C 0.270 175.989 176.300 -0.969 0.000 1.315 381 D CA -0.699 52.819 54.000 -0.804 0.000 0.917 381 D CB 0.194 40.900 40.800 -0.158 0.000 1.435 381 D HN 0.289 nan 8.370 nan 0.000 0.517 382 A N -0.345 122.170 122.820 -0.507 0.000 1.978 382 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 382 A C 1.863 179.488 177.584 0.069 0.000 1.170 382 A CA 2.003 53.953 52.037 -0.145 0.000 0.636 382 A CB -0.885 18.083 19.000 -0.053 0.000 0.810 382 A HN 0.615 nan 8.150 nan 0.000 0.448 383 E N 0.036 120.234 120.200 -0.003 0.000 2.028 383 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 383 E C 2.393 179.184 176.600 0.318 0.000 0.984 383 E CA 1.428 57.860 56.400 0.054 0.000 0.800 383 E CB -0.101 29.507 29.700 -0.153 0.000 0.758 383 E HN 0.764 nan 8.360 nan 0.000 0.448 384 S N 0.187 116.122 115.700 0.393 0.000 2.419 384 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 384 S C 1.777 176.647 174.600 0.451 0.000 1.016 384 S CA 0.604 59.081 58.200 0.462 0.000 0.974 384 S CB -0.431 62.848 63.200 0.131 0.000 0.786 384 S HN 0.157 nan 8.310 nan 0.000 0.492 385 F N 2.324 122.366 119.950 0.154 0.000 2.365 385 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 385 F C 2.225 177.999 175.800 -0.042 0.000 1.090 385 F CA -0.035 58.039 58.000 0.123 0.000 1.408 385 F CB -0.681 38.429 39.000 0.184 0.000 1.060 385 F HN 0.298 nan 8.300 nan 0.000 0.534 386 K N -0.787 119.542 120.400 -0.118 0.000 2.001 386 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 386 K C 2.012 178.410 176.600 -0.337 0.000 1.048 386 K CA 1.599 57.478 56.287 -0.680 0.000 0.932 386 K CB -0.507 31.556 32.500 -0.728 0.000 0.715 386 K HN 0.167 nan 8.250 nan 0.000 0.437 387 Y N 1.575 121.901 120.300 0.043 0.000 2.145 387 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 387 Y C 2.192 178.166 175.900 0.123 0.000 1.145 387 Y CA 1.379 59.549 58.100 0.117 0.000 1.148 387 Y CB -0.173 38.381 38.460 0.157 0.000 0.981 387 Y HN -0.016 nan 8.280 nan 0.000 0.507 388 K N -0.245 120.298 120.400 0.239 0.000 2.097 388 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 388 K C 2.367 179.100 176.600 0.221 0.000 1.049 388 K CA 1.015 57.411 56.287 0.183 0.000 0.933 388 K CB -0.342 32.248 32.500 0.151 0.000 0.717 388 K HN 0.290 nan 8.250 nan 0.000 0.442 389 A N 1.843 124.728 122.820 0.109 0.000 1.930 389 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 389 A C 2.063 179.778 177.584 0.218 0.000 1.175 389 A CA 1.543 53.606 52.037 0.045 0.000 0.627 389 A CB -0.288 18.529 19.000 -0.305 0.000 0.815 389 A HN 0.217 nan 8.150 nan 0.000 0.443 390 K N -1.798 118.694 120.400 0.152 0.000 2.057 390 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 390 K C 1.916 178.663 176.600 0.245 0.000 1.050 390 K CA 1.496 57.892 56.287 0.183 0.000 0.935 390 K CB -0.406 32.165 32.500 0.119 0.000 0.715 390 K HN 0.475 nan 8.250 nan 0.000 0.439 391 Y N 1.481 121.879 120.300 0.163 0.000 2.165 391 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 391 Y C 1.766 177.762 175.900 0.160 0.000 1.155 391 Y CA 1.822 60.019 58.100 0.162 0.000 1.164 391 Y CB -0.084 38.440 38.460 0.105 0.000 0.978 391 Y HN 0.042 nan 8.280 nan 0.000 0.513 392 I N 0.096 120.886 120.570 0.366 0.000 2.208 392 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 392 I C 2.255 178.468 176.117 0.161 0.000 1.097 392 I CA 1.794 63.264 61.300 0.283 0.000 1.363 392 I CB -0.366 37.883 38.000 0.414 0.000 1.051 392 I HN 0.238 nan 8.210 nan 0.000 0.413 393 K N 0.311 120.840 120.400 0.216 0.000 2.025 393 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 393 K C 2.153 178.791 176.600 0.063 0.000 1.049 393 K CA 1.216 57.592 56.287 0.148 0.000 0.933 393 K CB -0.201 32.422 32.500 0.205 0.000 0.714 393 K HN 0.358 nan 8.250 nan 0.000 0.438 394 Q N 0.473 120.295 119.800 0.037 0.000 2.124 394 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 394 Q C 1.774 177.726 176.000 -0.080 0.000 0.977 394 Q CA 1.037 56.831 55.803 -0.016 0.000 0.850 394 Q CB 0.088 28.817 28.738 -0.014 0.000 0.901 394 Q HN 0.250 nan 8.270 nan 0.000 0.429 395 Q N 0.238 119.934 119.800 -0.174 0.000 2.403 395 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 395 Q C -0.285 175.684 176.000 -0.053 0.000 0.932 395 Q CA 0.269 55.970 55.803 -0.171 0.000 0.945 395 Q CB 0.413 28.946 28.738 -0.343 0.000 1.045 395 Q HN 0.408 nan 8.270 nan 0.000 0.511 396 Q N 0.438 120.226 119.800 -0.020 0.000 2.451 396 Q HA -0.198 4.142 4.340 -0.000 0.000 0.305 396 Q C -0.591 175.420 176.000 0.018 0.000 1.345 396 Q CA 0.303 56.109 55.803 0.006 0.000 0.854 396 Q CB -2.162 26.582 28.738 0.010 0.000 1.162 396 Q HN 0.360 nan 8.270 nan 0.000 0.440 397 L N -1.448 119.788 121.223 0.023 0.000 2.456 397 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 397 L C 1.874 178.756 176.870 0.019 0.000 1.162 397 L CA 0.339 55.204 54.840 0.042 0.000 0.808 397 L CB 0.264 42.367 42.059 0.073 0.000 1.136 397 L HN 0.335 nan 8.230 nan 0.000 0.466 398 G N -0.201 108.628 108.800 0.048 0.000 2.432 398 G HA2 0.292 4.252 3.960 -0.000 0.000 0.219 398 G HA3 0.292 4.252 3.960 -0.000 0.000 0.219 398 G C 0.576 175.399 174.900 -0.129 0.000 1.135 398 G CA 0.822 45.957 45.100 0.059 0.000 0.767 398 G HN 0.949 nan 8.290 nan 0.000 0.550 399 G N -2.142 106.560 108.800 -0.163 0.000 2.368 399 G HA2 0.381 4.341 3.960 -0.000 0.000 0.269 399 G HA3 0.381 4.341 3.960 -0.000 0.000 0.269 399 G C -1.667 173.191 174.900 -0.069 0.000 1.291 399 G CA 0.125 45.077 45.100 -0.248 0.000 0.903 399 G HN 0.806 nan 8.290 nan 0.000 0.483 400 V N 1.160 121.083 119.914 0.015 0.000 2.960 400 V HA 0.918 5.038 4.120 -0.000 0.000 0.315 400 V C -0.468 175.662 176.094 0.061 0.000 1.087 400 V CA -0.698 61.680 62.300 0.130 0.000 0.982 400 V CB 1.792 33.789 31.823 0.291 0.000 1.039 400 V HN 1.184 nan 8.190 nan 0.000 0.437 401 M N 6.109 125.773 119.600 0.105 0.000 2.550 401 M HA 0.661 5.140 4.480 -0.000 0.000 0.292 401 M C -2.161 174.270 176.300 0.219 0.000 1.221 401 M CA -0.515 54.822 55.300 0.060 0.000 0.873 401 M CB 2.061 34.720 32.600 0.100 0.000 1.727 401 M HN 0.783 nan 8.290 nan 0.000 0.459 402 F N 1.460 121.476 119.950 0.110 0.000 2.645 402 F HA 0.808 5.335 4.527 -0.000 0.000 0.310 402 F C -2.206 173.632 175.800 0.062 0.000 1.102 402 F CA -1.102 56.892 58.000 -0.010 0.000 0.952 402 F CB 1.228 39.913 39.000 -0.524 0.000 1.326 402 F HN 0.685 nan 8.300 nan 0.000 0.456 403 W N 4.887 126.277 121.300 0.150 0.000 2.499 403 W HA 0.554 5.214 4.660 -0.000 0.000 0.320 403 W C -2.049 174.641 176.519 0.286 0.000 1.010 403 W CA -0.684 56.762 57.345 0.169 0.000 1.267 403 W CB 1.446 30.939 29.460 0.056 0.000 1.316 403 W HN 1.034 nan 8.180 nan 0.000 0.431 404 H N 2.368 121.246 119.070 -0.320 0.000 3.008 404 H HA 0.337 4.893 4.556 -0.000 0.000 0.354 404 H C 0.610 175.822 175.328 -0.193 0.000 1.252 404 H CA -0.982 54.754 56.048 -0.520 0.000 1.117 404 H CB 1.405 30.345 29.762 -1.370 0.000 1.857 404 H HN 0.244 nan 8.280 nan 0.000 0.547 405 L N 0.740 121.991 121.223 0.046 0.000 2.054 405 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 405 L C 2.298 178.860 176.870 -0.514 0.000 1.081 405 L CA 2.172 57.062 54.840 0.084 0.000 0.780 405 L CB -0.682 41.548 42.059 0.286 0.000 0.893 405 L HN 1.082 nan 8.230 nan 0.000 0.438 406 G N -1.621 106.792 108.800 -0.644 0.000 2.653 406 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 406 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 406 G C 1.267 175.679 174.900 -0.815 0.000 1.138 406 G CA 0.250 44.716 45.100 -1.057 0.000 0.782 406 G HN 0.537 nan 8.290 nan 0.000 0.535 407 Q N -0.513 118.889 119.800 -0.663 0.000 2.319 407 Q HA 0.104 4.444 4.340 -0.000 0.000 0.209 407 Q C 0.338 176.344 176.000 0.009 0.000 0.884 407 Q CA -0.476 55.188 55.803 -0.232 0.000 0.938 407 Q CB 0.553 29.221 28.738 -0.117 0.000 1.098 407 Q HN 0.289 nan 8.270 nan 0.000 0.517 408 D N 1.783 122.192 120.400 0.015 0.000 2.363 408 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 408 D C -0.149 176.265 176.300 0.189 0.000 1.236 408 D CA -0.027 54.035 54.000 0.102 0.000 0.927 408 D CB 0.642 41.521 40.800 0.132 0.000 1.150 408 D HN 0.088 nan 8.370 nan 0.000 0.458 409 N N 0.277 119.112 118.700 0.224 0.000 2.434 409 N HA 0.106 4.846 4.740 -0.000 0.000 0.266 409 N C 0.732 176.373 175.510 0.218 0.000 1.223 409 N CA -0.351 52.817 53.050 0.196 0.000 0.972 409 N CB 0.434 39.010 38.487 0.149 0.000 1.207 409 N HN 0.181 nan 8.380 nan 0.000 0.525 410 R N 0.257 120.854 120.500 0.161 0.000 2.211 410 R HA -0.130 4.210 4.340 -0.000 0.000 0.240 410 R C 0.520 176.872 176.300 0.087 0.000 1.144 410 R CA 1.079 57.249 56.100 0.116 0.000 0.992 410 R CB -1.168 29.161 30.300 0.048 0.000 0.869 410 R HN 0.700 nan 8.270 nan 0.000 0.462 411 N N -0.419 118.329 118.700 0.080 0.000 2.398 411 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 411 N C 0.389 175.934 175.510 0.059 0.000 1.122 411 N CA 0.619 53.700 53.050 0.052 0.000 0.866 411 N CB 0.441 38.949 38.487 0.034 0.000 0.970 411 N HN 0.343 nan 8.380 nan 0.000 0.462 412 G N 0.888 109.750 108.800 0.103 0.000 2.305 412 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 412 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 412 G C 0.510 175.412 174.900 0.002 0.000 1.036 412 G CA 0.584 45.741 45.100 0.094 0.000 0.887 412 G HN 0.313 nan 8.290 nan 0.000 0.505 413 D N -0.147 120.240 120.400 -0.022 0.000 2.123 413 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 413 D C 2.733 178.909 176.300 -0.207 0.000 0.992 413 D CA 1.222 55.170 54.000 -0.087 0.000 0.833 413 D CB -0.055 40.725 40.800 -0.033 0.000 0.954 413 D HN 0.552 nan 8.370 nan 0.000 0.455 414 L N 0.054 121.057 121.223 -0.367 0.000 2.056 414 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 414 L C 2.460 179.183 176.870 -0.245 0.000 1.078 414 L CA 0.399 54.940 54.840 -0.499 0.000 0.749 414 L CB -0.425 40.880 42.059 -1.258 0.000 0.901 414 L HN 0.090 nan 8.230 nan 0.000 0.433 415 L N 0.702 121.836 121.223 -0.148 0.000 1.989 415 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 415 L C 2.690 179.524 176.870 -0.060 0.000 1.071 415 L CA 2.128 56.955 54.840 -0.022 0.000 0.749 415 L CB -0.870 41.243 42.059 0.091 0.000 0.890 415 L HN 0.146 nan 8.230 nan 0.000 0.431 416 A N -0.416 122.351 122.820 -0.088 0.000 1.908 416 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 416 A C 2.468 179.882 177.584 -0.284 0.000 1.181 416 A CA 2.234 54.193 52.037 -0.130 0.000 0.627 416 A CB -1.290 17.647 19.000 -0.104 0.000 0.818 416 A HN 0.640 nan 8.150 nan 0.000 0.445 417 A N -0.191 122.410 122.820 -0.365 0.000 1.865 417 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 417 A C 2.196 179.153 177.584 -1.045 0.000 1.191 417 A CA 1.597 53.177 52.037 -0.761 0.000 0.623 417 A CB -0.715 18.031 19.000 -0.424 0.000 0.826 417 A HN 0.489 nan 8.150 nan 0.000 0.444 418 L N -0.602 120.339 121.223 -0.470 0.000 2.012 418 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 418 L C 2.495 179.183 176.870 -0.304 0.000 1.073 418 L CA 1.998 56.624 54.840 -0.357 0.000 0.748 418 L CB -0.691 41.300 42.059 -0.112 0.000 0.891 418 L HN 0.537 nan 8.230 nan 0.000 0.431 419 D N -0.052 120.255 120.400 -0.154 0.000 2.117 419 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 419 D C 2.288 178.526 176.300 -0.104 0.000 0.987 419 D CA 1.252 55.241 54.000 -0.018 0.000 0.829 419 D CB 0.037 40.840 40.800 0.005 0.000 0.961 419 D HN 0.076 nan 8.370 nan 0.000 0.460 420 R N -1.078 119.239 120.500 -0.306 0.000 2.080 420 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 420 R C 2.071 178.154 176.300 -0.362 0.000 1.137 420 R CA 1.542 57.444 56.100 -0.330 0.000 0.943 420 R CB -0.609 29.400 30.300 -0.485 0.000 0.846 420 R HN 0.253 nan 8.270 nan 0.000 0.431 421 Y N -0.437 119.498 120.300 -0.607 0.000 2.384 421 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 421 Y C 1.788 177.516 175.900 -0.287 0.000 1.152 421 Y CA 0.732 58.362 58.100 -0.784 0.000 1.258 421 Y CB -0.369 37.620 38.460 -0.785 0.000 0.979 421 Y HN 0.111 nan 8.280 nan 0.000 0.549 422 F N -1.056 118.940 119.950 0.076 0.000 2.500 422 F HA 0.108 4.635 4.527 -0.000 0.000 0.285 422 F C 1.601 177.458 175.800 0.094 0.000 1.088 422 F CA 0.424 58.485 58.000 0.102 0.000 1.432 422 F CB -0.208 38.836 39.000 0.073 0.000 1.131 422 F HN -0.006 nan 8.300 nan 0.000 0.582 423 N N -0.260 118.588 118.700 0.246 0.000 2.193 423 N HA 0.231 4.970 4.740 -0.000 0.000 0.210 423 N C 0.451 176.039 175.510 0.131 0.000 1.215 423 N CA 0.269 53.422 53.050 0.170 0.000 0.901 423 N CB 0.434 39.004 38.487 0.138 0.000 1.060 423 N HN -0.011 nan 8.380 nan 0.000 0.508 424 A N 1.039 123.932 122.820 0.121 0.000 2.492 424 A HA 0.493 4.813 4.320 -0.000 0.000 0.254 424 A C 1.430 179.109 177.584 0.158 0.000 1.091 424 A CA 0.217 52.327 52.037 0.122 0.000 0.768 424 A CB 0.339 19.410 19.000 0.118 0.000 1.028 424 A HN 0.260 nan 8.150 nan 0.000 0.498 425 A N 2.424 125.311 122.820 0.112 0.000 1.969 425 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 425 A C 1.364 179.006 177.584 0.096 0.000 1.169 425 A CA 1.715 53.810 52.037 0.097 0.000 0.635 425 A CB -0.363 18.678 19.000 0.068 0.000 0.810 425 A HN 0.852 nan 8.150 nan 0.000 0.445 426 D N -2.539 117.923 120.400 0.104 0.000 2.328 426 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 426 D C 0.151 176.528 176.300 0.128 0.000 1.066 426 D CA -0.222 53.832 54.000 0.090 0.000 0.861 426 D CB -0.530 40.314 40.800 0.072 0.000 0.912 426 D HN 0.455 nan 8.370 nan 0.000 0.521 427 Y N 1.223 121.553 120.300 0.051 0.000 2.323 427 Y HA 0.431 4.981 4.550 -0.000 0.000 0.331 427 Y C -1.177 174.755 175.900 0.053 0.000 1.092 427 Y CA -1.216 56.923 58.100 0.064 0.000 1.150 427 Y CB 1.367 39.890 38.460 0.106 0.000 1.200 427 Y HN -0.203 nan 8.280 nan 0.000 0.472 428 D N 4.265 124.210 120.400 -0.759 0.000 2.602 428 D HA 0.157 4.797 4.640 -0.000 0.000 0.245 428 D C -1.152 174.741 176.300 -0.678 0.000 1.325 428 D CA -0.609 53.086 54.000 -0.508 0.000 0.952 428 D CB 0.983 41.641 40.800 -0.237 0.000 1.317 428 D HN 0.679 nan 8.370 nan 0.000 0.577 429 D N 1.301 121.416 120.400 -0.475 0.000 2.501 429 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 429 D C 1.052 177.274 176.300 -0.131 0.000 1.198 429 D CA -0.069 53.747 54.000 -0.307 0.000 0.830 429 D CB 0.050 40.766 40.800 -0.141 0.000 1.014 429 D HN 0.169 nan 8.370 nan 0.000 0.496 430 S N 0.323 115.960 115.700 -0.105 0.000 2.382 430 S HA -0.260 4.210 4.470 -0.000 0.000 0.228 430 S C 1.727 176.307 174.600 -0.034 0.000 1.027 430 S CA 0.855 59.029 58.200 -0.044 0.000 0.991 430 S CB -0.525 62.653 63.200 -0.036 0.000 0.823 430 S HN 0.334 nan 8.310 nan 0.000 0.469 431 Q N 0.265 120.031 119.800 -0.057 0.000 2.425 431 Q HA 0.309 4.649 4.340 -0.000 0.000 0.204 431 Q C -0.043 175.946 176.000 -0.019 0.000 0.933 431 Q CA -0.298 55.486 55.803 -0.032 0.000 0.939 431 Q CB -0.183 28.531 28.738 -0.041 0.000 1.044 431 Q HN 0.445 nan 8.270 nan 0.000 0.513 432 L N 2.402 123.597 121.223 -0.047 0.000 2.584 432 L HA -0.018 4.322 4.340 -0.000 0.000 0.272 432 L C -0.437 176.476 176.870 0.072 0.000 1.195 432 L CA 0.656 55.472 54.840 -0.040 0.000 0.920 432 L CB 0.407 42.370 42.059 -0.160 0.000 1.173 432 L HN -0.067 nan 8.230 nan 0.000 0.489 433 D N 4.468 124.968 120.400 0.166 0.000 2.313 433 D HA 0.147 4.787 4.640 -0.000 0.000 0.239 433 D C 0.962 177.498 176.300 0.393 0.000 1.142 433 D CA -0.362 53.770 54.000 0.221 0.000 0.847 433 D CB 0.880 41.782 40.800 0.169 0.000 1.082 433 D HN 0.498 nan 8.370 nan 0.000 0.480 434 M N 2.616 122.418 119.600 0.337 0.000 2.630 434 M HA 0.173 4.653 4.480 -0.000 0.000 0.254 434 M C 1.210 177.665 176.300 0.258 0.000 1.092 434 M CA 0.651 56.215 55.300 0.441 0.000 1.087 434 M CB -1.617 31.231 32.600 0.412 0.000 1.453 434 M HN 0.652 nan 8.290 nan 0.000 0.509 435 G N 0.580 109.467 108.800 0.145 0.000 2.782 435 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 435 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 435 G C 0.333 175.198 174.900 -0.058 0.000 1.372 435 G CA 0.140 45.270 45.100 0.049 0.000 0.862 435 G HN 0.406 nan 8.290 nan 0.000 0.547 436 T N -1.425 113.095 114.554 -0.056 0.000 3.105 436 T HA 0.558 4.908 4.350 -0.000 0.000 0.253 436 T C 1.406 176.038 174.700 -0.115 0.000 1.047 436 T CA 1.124 63.171 62.100 -0.088 0.000 0.944 436 T CB 0.348 69.192 68.868 -0.040 0.000 1.016 436 T HN 1.996 nan 8.240 nan 0.000 0.544 437 G N 1.859 110.585 108.800 -0.122 0.000 2.559 437 G HA2 0.417 4.377 3.960 -0.000 0.000 0.235 437 G HA3 0.417 4.377 3.960 -0.000 0.000 0.235 437 G C 0.023 174.850 174.900 -0.121 0.000 1.266 437 G CA -0.739 44.325 45.100 -0.060 0.000 0.847 437 G HN 0.603 nan 8.290 nan 0.000 0.583 438 L N 1.382 122.604 121.223 -0.002 0.000 2.584 438 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 438 L C 0.861 177.799 176.870 0.113 0.000 1.195 438 L CA -0.217 54.636 54.840 0.023 0.000 0.920 438 L CB 0.044 42.133 42.059 0.051 0.000 1.173 438 L HN 0.380 nan 8.230 nan 0.000 0.489 439 R N 2.210 122.741 120.500 0.052 0.000 2.457 439 R HA 0.244 4.584 4.340 -0.000 0.000 0.284 439 R C -0.691 175.750 176.300 0.236 0.000 1.024 439 R CA -0.579 55.636 56.100 0.192 0.000 1.025 439 R CB 0.529 30.875 30.300 0.078 0.000 1.063 439 R HN 0.299 nan 8.270 nan 0.000 0.493 440 Y N 1.294 121.724 120.300 0.217 0.000 2.496 440 Y HA 0.012 4.562 4.550 -0.000 0.000 0.334 440 Y C 0.972 176.937 175.900 0.108 0.000 1.080 440 Y CA 0.566 58.769 58.100 0.173 0.000 1.355 440 Y CB 0.750 39.325 38.460 0.191 0.000 1.193 440 Y HN 0.754 nan 8.280 nan 0.000 0.523 441 T N 1.446 115.812 114.554 -0.312 0.000 3.086 441 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 441 T C 0.940 175.493 174.700 -0.245 0.000 1.074 441 T CA 0.115 62.098 62.100 -0.194 0.000 0.988 441 T CB -0.303 68.474 68.868 -0.152 0.000 0.988 441 T HN 0.797 nan 8.240 nan 0.000 0.530 442 G N 1.233 109.743 108.800 -0.482 0.000 2.414 442 G HA2 0.432 4.392 3.960 -0.000 0.000 0.236 442 G HA3 0.432 4.392 3.960 -0.000 0.000 0.236 442 G C -0.633 174.236 174.900 -0.051 0.000 1.293 442 G CA -0.216 44.733 45.100 -0.253 0.000 0.869 442 G HN 0.372 nan 8.290 nan 0.000 0.556 443 V N 2.062 121.899 119.914 -0.128 0.000 2.540 443 V HA 0.818 4.938 4.120 -0.000 0.000 0.302 443 V C 0.786 176.781 176.094 -0.164 0.000 1.035 443 V CA 0.116 62.354 62.300 -0.103 0.000 0.873 443 V CB 1.469 33.222 31.823 -0.117 0.000 0.992 443 V HN 1.106 nan 8.190 nan 0.000 0.428 444 G N 3.935 112.664 108.800 -0.118 0.000 3.042 444 G HA2 0.604 4.563 3.960 -0.000 0.000 0.278 444 G HA3 0.604 4.563 3.960 -0.000 0.000 0.278 444 G C -2.444 172.329 174.900 -0.212 0.000 1.371 444 G CA -1.309 43.685 45.100 -0.177 0.000 1.009 444 G HN 0.471 nan 8.290 nan 0.000 0.523 445 P HA -0.011 nan 4.420 nan 0.000 0.218 445 P C 1.614 178.838 177.300 -0.127 0.000 1.148 445 P CA 1.701 64.634 63.100 -0.278 0.000 0.822 445 P CB 0.256 31.780 31.700 -0.294 0.000 0.784 446 G N -0.909 107.866 108.800 -0.041 0.000 3.088 446 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.217 446 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.217 446 G C 0.719 175.629 174.900 0.017 0.000 1.159 446 G CA 0.000 45.105 45.100 0.007 0.000 0.760 446 G HN 0.331 nan 8.290 nan 0.000 0.550 447 N N 0.246 118.946 118.700 0.001 0.000 2.451 447 N HA 0.151 4.891 4.740 -0.000 0.000 0.271 447 N C -0.081 175.419 175.510 -0.016 0.000 1.410 447 N CA -0.390 52.668 53.050 0.013 0.000 0.884 447 N CB -0.332 38.184 38.487 0.048 0.000 1.332 447 N HN 0.075 nan 8.380 nan 0.000 0.498 448 L N 1.052 122.247 121.223 -0.045 0.000 2.485 448 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 448 L C -1.850 174.998 176.870 -0.037 0.000 1.207 448 L CA -1.191 53.608 54.840 -0.068 0.000 0.855 448 L CB 0.045 42.045 42.059 -0.097 0.000 1.114 448 L HN -0.022 nan 8.230 nan 0.000 0.485 449 P HA 0.197 nan 4.420 nan 0.000 0.274 449 P C -0.541 176.745 177.300 -0.024 0.000 1.237 449 P CA -0.324 62.760 63.100 -0.026 0.000 0.793 449 P CB 0.640 32.323 31.700 -0.028 0.000 0.977 450 I N 2.268 122.828 120.570 -0.017 0.000 2.395 450 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 450 I C 0.550 176.658 176.117 -0.016 0.000 1.023 450 I CA 0.181 61.470 61.300 -0.018 0.000 1.350 450 I CB 0.157 38.148 38.000 -0.016 0.000 1.409 450 I HN 0.185 nan 8.210 nan 0.000 0.507 451 M N 4.753 124.343 119.600 -0.016 0.000 2.716 451 M HA 0.502 4.981 4.480 -0.000 0.000 0.278 451 M C -0.789 175.510 176.300 -0.001 0.000 1.281 451 M CA -0.791 54.504 55.300 -0.008 0.000 0.814 451 M CB 2.552 35.148 32.600 -0.008 0.000 1.719 451 M HN 0.453 nan 8.290 nan 0.000 0.457 452 T N -0.781 113.778 114.554 0.009 0.000 2.861 452 T HA 0.938 5.288 4.350 -0.000 0.000 0.287 452 T C -0.995 173.724 174.700 0.033 0.000 1.003 452 T CA -0.791 61.319 62.100 0.017 0.000 0.977 452 T CB 1.943 70.819 68.868 0.014 0.000 0.996 452 T HN 0.945 nan 8.240 nan 0.000 0.448 453 A N 3.014 125.861 122.820 0.046 0.000 2.604 453 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 453 A C -3.236 174.390 177.584 0.070 0.000 1.067 453 A CA -1.717 50.358 52.037 0.064 0.000 0.683 453 A CB 0.817 19.867 19.000 0.083 0.000 1.281 453 A HN 0.639 nan 8.150 nan 0.000 0.407 454 P HA 0.360 nan 4.420 nan 0.000 0.268 454 P C 0.130 177.484 177.300 0.090 0.000 1.204 454 P CA 0.364 63.511 63.100 0.079 0.000 0.768 454 P CB 0.715 32.471 31.700 0.093 0.000 0.842 455 A N 3.746 126.618 122.820 0.086 0.000 2.531 455 A HA 0.023 4.343 4.320 -0.000 0.000 0.236 455 A C -0.140 177.523 177.584 0.131 0.000 1.062 455 A CA -0.003 52.105 52.037 0.117 0.000 0.760 455 A CB -0.629 18.428 19.000 0.095 0.000 0.995 455 A HN 0.586 nan 8.150 nan 0.000 0.501 456 Y N 2.327 122.650 120.300 0.039 0.000 2.597 456 Y HA 0.330 4.880 4.550 -0.000 0.000 0.336 456 Y C -0.148 175.806 175.900 0.091 0.000 1.216 456 Y CA 0.481 58.542 58.100 -0.065 0.000 1.463 456 Y CB 0.512 38.728 38.460 -0.407 0.000 1.303 456 Y HN 0.380 nan 8.280 nan 0.000 0.576 457 V N 8.866 128.398 119.914 -0.637 0.000 2.376 457 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 457 V C -2.267 173.415 176.094 -0.686 0.000 1.015 457 V CA -2.154 59.886 62.300 -0.433 0.000 0.834 457 V CB 1.274 32.992 31.823 -0.176 0.000 1.001 457 V HN 0.739 nan 8.190 nan 0.000 0.428 458 P HA 0.218 nan 4.420 nan 0.000 0.260 458 P C 1.005 178.256 177.300 -0.082 0.000 1.185 458 P CA 1.400 64.448 63.100 -0.086 0.000 0.763 458 P CB 0.537 32.295 31.700 0.096 0.000 0.776 459 G N 1.672 110.456 108.800 -0.027 0.000 2.213 459 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 459 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 459 G C 0.321 175.171 174.900 -0.082 0.000 0.992 459 G CA -0.151 44.932 45.100 -0.027 0.000 0.632 459 G HN 0.563 nan 8.290 nan 0.000 0.511 460 T N 1.893 116.338 114.554 -0.181 0.000 2.910 460 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 460 T C 0.179 174.681 174.700 -0.330 0.000 1.015 460 T CA 0.641 62.535 62.100 -0.344 0.000 1.094 460 T CB 1.579 70.071 68.868 -0.626 0.000 0.968 460 T HN 0.176 nan 8.240 nan 0.000 0.521 461 T N 3.018 117.363 114.554 -0.350 0.000 2.771 461 T HA 0.453 4.803 4.350 -0.000 0.000 0.281 461 T C -0.990 173.512 174.700 -0.330 0.000 0.982 461 T CA -0.346 61.651 62.100 -0.172 0.000 0.978 461 T CB 0.157 69.011 68.868 -0.023 0.000 0.930 461 T HN 0.381 nan 8.240 nan 0.000 0.447 462 Y N 1.466 121.782 120.300 0.027 0.000 2.360 462 Y HA 0.608 5.157 4.550 -0.000 0.000 0.337 462 Y C 0.651 176.452 175.900 -0.165 0.000 1.039 462 Y CA -1.059 57.023 58.100 -0.031 0.000 1.109 462 Y CB 1.054 39.545 38.460 0.052 0.000 1.201 462 Y HN 0.776 nan 8.280 nan 0.000 0.458 463 A N 2.576 125.379 122.820 -0.028 0.000 2.296 463 A HA 0.239 4.559 4.320 -0.000 0.000 0.264 463 A C -0.049 177.451 177.584 -0.141 0.000 1.097 463 A CA -0.704 51.238 52.037 -0.159 0.000 0.811 463 A CB 0.268 19.190 19.000 -0.131 0.000 1.072 463 A HN 0.806 nan 8.150 nan 0.000 0.495 464 Q N -0.277 119.430 119.800 -0.155 0.000 2.300 464 Q HA 0.377 4.717 4.340 -0.000 0.000 0.280 464 Q C 0.952 176.896 176.000 -0.093 0.000 1.033 464 Q CA 1.119 56.843 55.803 -0.132 0.000 0.903 464 Q CB 0.086 28.789 28.738 -0.058 0.000 1.195 464 Q HN 1.838 nan 8.270 nan 0.000 0.386 465 G N 2.102 110.837 108.800 -0.109 0.000 2.176 465 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 465 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 465 G C 0.126 175.019 174.900 -0.011 0.000 0.986 465 G CA -0.103 44.968 45.100 -0.049 0.000 0.643 465 G HN 1.019 nan 8.290 nan 0.000 0.522 466 A N 0.010 122.822 122.820 -0.013 0.000 2.407 466 A HA 0.715 5.035 4.320 -0.000 0.000 0.248 466 A C 0.312 177.987 177.584 0.150 0.000 1.082 466 A CA 0.312 52.402 52.037 0.088 0.000 0.785 466 A CB 0.400 19.513 19.000 0.188 0.000 1.020 466 A HN 0.919 nan 8.150 nan 0.000 0.489 467 L N 2.301 123.623 121.223 0.165 0.000 2.341 467 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 467 L C -0.357 176.599 176.870 0.143 0.000 1.005 467 L CA -0.789 54.159 54.840 0.179 0.000 0.818 467 L CB 1.840 43.967 42.059 0.114 0.000 1.259 467 L HN 0.694 nan 8.230 nan 0.000 0.418 468 V N -0.333 119.655 119.914 0.124 0.000 3.114 468 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 468 V C -0.324 175.852 176.094 0.137 0.000 1.168 468 V CA -0.709 61.608 62.300 0.029 0.000 1.015 468 V CB 1.978 33.656 31.823 -0.242 0.000 1.050 468 V HN 0.758 nan 8.190 nan 0.000 0.433 469 S N 1.962 117.754 115.700 0.153 0.000 2.525 469 S HA 0.868 5.338 4.470 -0.000 0.000 0.290 469 S C -1.112 173.679 174.600 0.318 0.000 1.152 469 S CA -0.504 57.833 58.200 0.227 0.000 1.072 469 S CB 1.315 64.591 63.200 0.127 0.000 1.027 469 S HN 1.551 nan 8.310 nan 0.000 0.500 470 Y N 0.683 121.130 120.300 0.244 0.000 2.474 470 Y HA 0.430 4.980 4.550 -0.000 0.000 0.326 470 Y C 0.141 176.218 175.900 0.295 0.000 1.160 470 Y CA 0.580 58.753 58.100 0.121 0.000 1.056 470 Y CB 0.931 39.209 38.460 -0.303 0.000 1.330 470 Y HN 1.272 nan 8.280 nan 0.000 0.447 471 Q N 2.438 122.136 119.800 -0.169 0.000 2.434 471 Q HA -0.033 4.307 4.340 -0.000 0.000 0.299 471 Q C 1.378 177.336 176.000 -0.070 0.000 1.286 471 Q CA 2.211 57.975 55.803 -0.065 0.000 0.872 471 Q CB -2.635 26.173 28.738 0.116 0.000 1.193 471 Q HN 2.611 nan 8.270 nan 0.000 0.466 472 G N -3.068 105.638 108.800 -0.157 0.000 2.155 472 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.257 472 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.257 472 G C 0.020 174.580 174.900 -0.566 0.000 0.983 472 G CA 0.886 45.763 45.100 -0.372 0.000 0.676 472 G HN 1.654 nan 8.290 nan 0.000 0.528 473 Y N -1.962 118.350 120.300 0.019 0.000 2.581 473 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 473 Y C 0.188 175.990 175.900 -0.164 0.000 1.036 473 Y CA -1.246 56.741 58.100 -0.188 0.000 1.042 473 Y CB 1.958 40.106 38.460 -0.520 0.000 1.289 473 Y HN 0.105 nan 8.280 nan 0.000 0.471 474 V N 1.520 121.358 119.914 -0.127 0.000 2.435 474 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 474 V C -1.225 174.744 176.094 -0.210 0.000 1.030 474 V CA -0.865 61.417 62.300 -0.030 0.000 0.881 474 V CB 0.696 32.518 31.823 -0.002 0.000 0.983 474 V HN 0.677 nan 8.190 nan 0.000 0.445 475 W N 2.407 123.703 121.300 -0.007 0.000 2.799 475 W HA 0.773 5.433 4.660 -0.000 0.000 0.349 475 W C -0.168 176.488 176.519 0.228 0.000 1.100 475 W CA -0.724 56.655 57.345 0.057 0.000 1.174 475 W CB 1.261 30.681 29.460 -0.065 0.000 1.427 475 W HN 0.431 nan 8.180 nan 0.000 0.547 476 Q N 0.734 120.830 119.800 0.494 0.000 2.372 476 Q HA 0.515 4.855 4.340 -0.000 0.000 0.273 476 Q C -0.440 175.583 176.000 0.039 0.000 1.078 476 Q CA -0.634 55.327 55.803 0.264 0.000 0.806 476 Q CB 2.170 30.963 28.738 0.092 0.000 1.332 476 Q HN 0.550 nan 8.270 nan 0.000 0.435 477 T N 0.182 114.515 114.554 -0.369 0.000 2.869 477 T HA 0.303 4.653 4.350 -0.000 0.000 0.295 477 T C 0.482 174.880 174.700 -0.504 0.000 0.987 477 T CA -0.530 61.088 62.100 -0.802 0.000 1.109 477 T CB 1.135 69.430 68.868 -0.955 0.000 0.932 477 T HN 0.659 nan 8.240 nan 0.000 0.518 478 K N 1.351 121.350 120.400 -0.670 0.000 2.365 478 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 478 K C -0.048 176.488 176.600 -0.106 0.000 1.042 478 K CA 0.247 56.314 56.287 -0.367 0.000 0.987 478 K CB 0.138 32.416 32.500 -0.369 0.000 0.779 478 K HN 0.849 nan 8.250 nan 0.000 0.484 479 W N -1.493 119.724 121.300 -0.138 0.000 2.962 479 W HA 0.597 5.257 4.660 -0.000 0.000 0.405 479 W C -0.432 175.999 176.519 -0.146 0.000 1.121 479 W CA -1.380 55.901 57.345 -0.106 0.000 1.164 479 W CB -0.111 29.312 29.460 -0.062 0.000 1.489 479 W HN -0.195 nan 8.180 nan 0.000 0.599 480 G N -1.185 107.733 108.800 0.198 0.000 2.521 480 G HA2 0.506 4.466 3.960 -0.000 0.000 0.323 480 G HA3 0.506 4.466 3.960 -0.000 0.000 0.323 480 G C -1.374 173.584 174.900 0.096 0.000 1.211 480 G CA -0.739 44.330 45.100 -0.052 0.000 0.979 480 G HN 1.002 nan 8.290 nan 0.000 0.490 481 Y N -2.307 118.031 120.300 0.062 0.000 3.689 481 Y HA -0.156 4.394 4.550 -0.000 0.000 0.221 481 Y C 0.602 176.547 175.900 0.074 0.000 1.247 481 Y CA -0.514 57.624 58.100 0.064 0.000 1.671 481 Y CB -2.035 36.468 38.460 0.072 0.000 1.521 481 Y HN 0.265 nan 8.280 nan 0.000 0.632 482 I N 1.257 121.877 120.570 0.084 0.000 2.421 482 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 482 I C 1.513 177.750 176.117 0.201 0.000 1.089 482 I CA 0.844 62.164 61.300 0.034 0.000 1.354 482 I CB 0.549 38.357 38.000 -0.321 0.000 1.413 482 I HN 0.426 nan 8.210 nan 0.000 0.513 483 T N 0.709 115.386 114.554 0.204 0.000 3.040 483 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 483 T C 0.860 175.717 174.700 0.261 0.000 1.058 483 T CA -0.148 62.082 62.100 0.218 0.000 0.988 483 T CB 0.434 69.393 68.868 0.152 0.000 0.993 483 T HN 0.388 nan 8.240 nan 0.000 0.519 484 S N 0.270 116.129 115.700 0.266 0.000 2.689 484 S HA 0.797 5.267 4.470 -0.000 0.000 0.306 484 S C -0.113 174.574 174.600 0.144 0.000 1.104 484 S CA -0.636 57.688 58.200 0.208 0.000 0.973 484 S CB 1.304 64.567 63.200 0.105 0.000 1.121 484 S HN 0.658 nan 8.310 nan 0.000 0.523 485 A N 2.318 124.968 122.820 -0.283 0.000 2.366 485 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 485 A C -2.638 174.204 177.584 -1.236 0.000 1.084 485 A CA -1.144 50.133 52.037 -1.266 0.000 0.794 485 A CB -0.656 17.540 19.000 -1.340 0.000 1.034 485 A HN 0.539 nan 8.150 nan 0.000 0.491 486 P HA 0.291 nan 4.420 nan 0.000 0.268 486 P C 0.944 177.478 177.300 -1.278 0.000 1.204 486 P CA 1.881 63.750 63.100 -2.050 0.000 0.768 486 P CB 0.786 30.616 31.700 -3.116 0.000 0.842 487 G N 1.919 110.259 108.800 -0.765 0.000 2.195 487 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 487 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 487 G C 1.003 175.810 174.900 -0.156 0.000 0.984 487 G CA 0.533 45.445 45.100 -0.314 0.000 0.633 487 G HN 0.488 nan 8.290 nan 0.000 0.525 488 S N -0.779 114.804 115.700 -0.194 0.000 2.619 488 S HA 0.262 4.732 4.470 -0.000 0.000 0.238 488 S C -0.006 174.583 174.600 -0.019 0.000 1.068 488 S CA 0.458 58.608 58.200 -0.085 0.000 0.926 488 S CB 0.822 63.959 63.200 -0.104 0.000 0.864 488 S HN 0.486 nan 8.310 nan 0.000 0.493 489 D N 1.828 122.226 120.400 -0.003 0.000 2.381 489 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 489 D C 0.688 177.043 176.300 0.092 0.000 1.068 489 D CA -0.221 53.828 54.000 0.082 0.000 0.832 489 D CB 1.600 42.477 40.800 0.129 0.000 1.101 489 D HN 0.117 nan 8.370 nan 0.000 0.515 490 S N 2.172 117.933 115.700 0.102 0.000 2.653 490 S HA -0.018 4.451 4.470 -0.000 0.000 0.233 490 S C 1.513 176.088 174.600 -0.042 0.000 0.970 490 S CA 0.383 58.646 58.200 0.104 0.000 0.947 490 S CB -0.051 63.256 63.200 0.179 0.000 0.771 490 S HN 0.425 nan 8.310 nan 0.000 0.538 491 A N -0.004 122.635 122.820 -0.302 0.000 2.208 491 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 491 A C 0.204 177.285 177.584 -0.839 0.000 1.161 491 A CA -0.402 50.978 52.037 -1.095 0.000 0.782 491 A CB -0.374 17.808 19.000 -1.363 0.000 0.816 491 A HN 0.684 nan 8.150 nan 0.000 0.477 492 W N -0.728 120.383 121.300 -0.315 0.000 2.390 492 W HA 0.564 5.224 4.660 -0.000 0.000 0.312 492 W C -0.425 176.114 176.519 0.032 0.000 1.123 492 W CA -0.739 56.511 57.345 -0.158 0.000 1.202 492 W CB 1.083 30.412 29.460 -0.219 0.000 1.251 492 W HN 0.078 nan 8.180 nan 0.000 0.511 493 L N 4.585 125.998 121.223 0.317 0.000 2.313 493 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 493 L C 0.043 176.996 176.870 0.138 0.000 1.013 493 L CA -1.091 53.854 54.840 0.174 0.000 0.816 493 L CB 1.044 43.124 42.059 0.035 0.000 1.236 493 L HN 0.327 nan 8.230 nan 0.000 0.419 494 K N 4.176 124.488 120.400 -0.147 0.000 2.363 494 K HA 0.249 4.569 4.320 -0.000 0.000 0.289 494 K C 0.415 176.759 176.600 -0.426 0.000 1.063 494 K CA 0.198 56.063 56.287 -0.704 0.000 0.967 494 K CB 0.556 32.373 32.500 -1.138 0.000 0.987 494 K HN 0.666 nan 8.250 nan 0.000 0.473 495 V N 0.821 120.547 119.914 -0.314 0.000 3.556 495 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 495 V C 0.473 176.467 176.094 -0.166 0.000 1.422 495 V CA 0.411 62.596 62.300 -0.193 0.000 1.038 495 V CB 0.331 32.100 31.823 -0.091 0.000 0.850 495 V HN 0.712 nan 8.190 nan 0.000 0.437 496 G N 0.772 109.457 108.800 -0.192 0.000 2.663 496 G HA2 0.743 4.702 3.960 -0.000 0.000 0.299 496 G HA3 0.743 4.702 3.960 -0.000 0.000 0.299 496 G C -1.258 173.614 174.900 -0.047 0.000 1.372 496 G CA -0.714 44.324 45.100 -0.102 0.000 0.781 496 G HN 0.624 nan 8.290 nan 0.000 0.491 497 R N -1.671 118.824 120.500 -0.009 0.000 2.831 497 R HA 0.848 5.188 4.340 -0.000 0.000 0.266 497 R C -0.621 175.642 176.300 -0.062 0.000 1.051 497 R CA -0.578 55.522 56.100 0.000 0.000 0.943 497 R CB 1.154 31.475 30.300 0.035 0.000 1.228 497 R HN 1.351 nan 8.270 nan 0.000 0.467 498 V N 0.000 119.837 119.914 -0.129 0.000 2.409 498 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 498 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 498 V CB 0.000 31.784 31.823 -0.064 0.000 1.184 498 V HN 0.000 nan 8.190 nan 0.000 0.556