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 1w1t_1_B 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 LKVGRVA 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 0.021 0.000 1.349 3 T CB 0.000 68.884 68.868 0.027 0.000 0.612 4 R N 1.992 122.501 120.500 0.015 0.000 2.570 4 R HA 0.194 4.534 4.340 0.000 0.000 0.277 4 R C -0.140 176.124 176.300 -0.060 0.000 1.039 4 R CA -0.223 55.875 56.100 -0.003 0.000 1.065 4 R CB 0.390 30.706 30.300 0.026 0.000 0.964 4 R HN 0.266 nan 8.270 nan 0.000 0.428 5 K N 2.456 122.738 120.400 -0.196 0.000 2.270 5 K HA 0.163 4.483 4.320 0.000 0.000 0.276 5 K C -0.226 176.236 176.600 -0.230 0.000 1.023 5 K CA -0.091 55.968 56.287 -0.380 0.000 0.955 5 K CB 1.409 33.243 32.500 -1.110 0.000 0.975 5 K HN 0.718 nan 8.250 nan 0.000 0.471 6 A N 1.874 124.570 122.820 -0.207 0.000 2.386 6 A HA 0.350 4.671 4.320 0.000 0.000 0.248 6 A C -0.345 177.194 177.584 -0.075 0.000 1.082 6 A CA -0.410 51.533 52.037 -0.156 0.000 0.789 6 A CB 0.454 19.135 19.000 -0.531 0.000 1.025 6 A HN 0.357 nan 8.150 nan 0.000 0.490 7 V N 3.816 123.763 119.914 0.054 0.000 2.439 7 V HA 0.254 4.374 4.120 0.000 0.000 0.277 7 V C -0.644 175.499 176.094 0.082 0.000 1.008 7 V CA 0.056 62.448 62.300 0.153 0.000 0.846 7 V CB 0.816 32.794 31.823 0.258 0.000 1.031 7 V HN 0.706 nan 8.190 nan 0.000 0.441 8 I N 4.114 124.643 120.570 -0.068 0.000 2.328 8 I HA 0.636 4.806 4.170 0.000 0.000 0.287 8 I C 0.822 176.595 176.117 -0.573 0.000 1.012 8 I CA -0.160 61.004 61.300 -0.227 0.000 1.195 8 I CB 1.632 39.452 38.000 -0.300 0.000 1.350 8 I HN 0.641 nan 8.210 nan 0.000 0.464 9 G N 5.314 113.692 108.800 -0.703 0.000 2.470 9 G HA2 0.497 4.457 3.960 0.000 0.000 0.320 9 G HA3 0.497 4.457 3.960 0.000 0.000 0.320 9 G C -1.249 173.299 174.900 -0.587 0.000 1.245 9 G CA -0.364 43.933 45.100 -1.339 0.000 0.935 9 G HN 0.330 nan 8.290 nan 0.000 0.476 10 Y N 0.868 120.882 120.300 -0.476 0.000 2.377 10 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 10 Y C -0.183 175.625 175.900 -0.153 0.000 1.108 10 Y CA 0.313 58.289 58.100 -0.206 0.000 1.308 10 Y CB 1.097 39.476 38.460 -0.136 0.000 1.216 10 Y HN 0.525 nan 8.280 nan 0.000 0.518 11 Y N 6.102 126.378 120.300 -0.039 0.000 2.402 11 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 11 Y C -1.680 174.128 175.900 -0.154 0.000 0.960 11 Y CA -1.629 56.484 58.100 0.021 0.000 1.228 11 Y CB 0.272 38.830 38.460 0.164 0.000 1.120 11 Y HN 0.505 nan 8.280 nan 0.000 0.491 12 F N 8.491 127.925 119.950 -0.860 0.000 2.444 12 F HA 0.650 5.177 4.527 0.000 0.000 0.342 12 F C -1.550 173.852 175.800 -0.663 0.000 1.121 12 F CA -1.524 56.004 58.000 -0.786 0.000 0.997 12 F CB 0.839 39.288 39.000 -0.917 0.000 1.130 12 F HN 0.462 nan 8.300 nan 0.000 0.454 13 I N 8.779 128.553 120.570 -1.326 0.000 2.500 13 I HA 0.452 4.622 4.170 0.000 0.000 0.286 13 I C -2.711 172.898 176.117 -0.846 0.000 1.063 13 I CA -2.484 58.278 61.300 -0.897 0.000 1.062 13 I CB 2.060 39.957 38.000 -0.171 0.000 1.223 13 I HN 0.416 nan 8.210 nan 0.000 0.435 14 P HA 0.195 nan 4.420 nan 0.000 0.269 14 P C 0.538 177.812 177.300 -0.044 0.000 1.215 14 P CA -0.164 62.762 63.100 -0.289 0.000 0.780 14 P CB 0.659 32.280 31.700 -0.132 0.000 0.898 15 T N 0.420 115.021 114.554 0.079 0.000 2.699 15 T HA -0.210 4.141 4.350 0.000 0.000 0.268 15 T C 1.610 176.370 174.700 0.101 0.000 1.036 15 T CA 2.030 64.216 62.100 0.143 0.000 1.147 15 T CB -0.774 68.205 68.868 0.184 0.000 0.862 15 T HN 0.528 nan 8.240 nan 0.000 0.446 16 N N 0.703 119.446 118.700 0.071 0.000 2.289 16 N HA -0.083 4.657 4.740 0.000 0.000 0.184 16 N C 1.940 177.489 175.510 0.065 0.000 1.016 16 N CA 1.122 54.209 53.050 0.061 0.000 0.872 16 N CB -0.095 38.419 38.487 0.045 0.000 0.973 16 N HN 0.478 nan 8.380 nan 0.000 0.433 17 Q N -0.486 119.351 119.800 0.061 0.000 2.137 17 Q HA 0.037 4.378 4.340 0.000 0.000 0.198 17 Q C 1.964 178.075 176.000 0.186 0.000 0.960 17 Q CA 0.783 56.643 55.803 0.095 0.000 0.847 17 Q CB 0.125 28.898 28.738 0.059 0.000 0.915 17 Q HN 0.482 nan 8.270 nan 0.000 0.448 18 I N 1.330 122.003 120.570 0.170 0.000 2.179 18 I HA -0.292 3.879 4.170 0.000 0.000 0.242 18 I C 1.596 177.803 176.117 0.150 0.000 1.088 18 I CA 0.896 62.307 61.300 0.186 0.000 1.357 18 I CB -0.277 37.823 38.000 0.165 0.000 1.051 18 I HN 0.204 nan 8.210 nan 0.000 0.409 19 N N 0.988 119.752 118.700 0.107 0.000 2.364 19 N HA -0.130 4.611 4.740 0.000 0.000 0.183 19 N C 0.745 176.305 175.510 0.082 0.000 1.022 19 N CA 1.022 54.117 53.050 0.075 0.000 0.883 19 N CB -0.324 38.200 38.487 0.061 0.000 0.965 19 N HN 0.401 nan 8.380 nan 0.000 0.438 20 N N -0.293 118.467 118.700 0.100 0.000 2.338 20 N HA -0.025 4.715 4.740 0.000 0.000 0.251 20 N C -0.694 174.868 175.510 0.087 0.000 1.199 20 N CA -0.297 52.798 53.050 0.074 0.000 0.879 20 N CB 0.204 38.718 38.487 0.045 0.000 1.159 20 N HN 0.198 nan 8.380 nan 0.000 0.514 21 Y N 2.177 122.491 120.300 0.023 0.000 2.805 21 Y HA 0.007 4.558 4.550 0.000 0.000 0.331 21 Y C 0.579 176.489 175.900 0.018 0.000 1.241 21 Y CA 0.875 58.993 58.100 0.030 0.000 1.546 21 Y CB 0.411 38.894 38.460 0.038 0.000 1.248 21 Y HN -0.094 nan 8.280 nan 0.000 0.559 22 T N 5.123 119.261 114.554 -0.694 0.000 2.932 22 T HA 0.297 4.647 4.350 0.000 0.000 0.318 22 T C -0.510 173.838 174.700 -0.585 0.000 1.265 22 T CA -0.735 61.079 62.100 -0.476 0.000 1.036 22 T CB 1.101 69.846 68.868 -0.205 0.000 1.209 22 T HN 0.740 nan 8.240 nan 0.000 0.484 23 E N 1.951 121.935 120.200 -0.360 0.000 2.496 23 E HA 0.158 4.509 4.350 0.000 0.000 0.200 23 E C 0.469 176.988 176.600 -0.134 0.000 1.016 23 E CA -0.025 56.230 56.400 -0.242 0.000 0.962 23 E CB 0.512 30.129 29.700 -0.138 0.000 1.071 23 E HN 0.712 nan 8.360 nan 0.000 0.457 24 T N -2.278 112.202 114.554 -0.123 0.000 3.337 24 T HA 0.147 4.497 4.350 0.000 0.000 0.299 24 T C -0.226 174.437 174.700 -0.061 0.000 0.998 24 T CA -0.527 61.530 62.100 -0.073 0.000 0.948 24 T CB 0.326 69.161 68.868 -0.055 0.000 1.170 24 T HN -0.140 nan 8.240 nan 0.000 0.508 25 D N 1.647 122.003 120.400 -0.073 0.000 2.351 25 D HA 0.159 4.799 4.640 0.000 0.000 0.235 25 D C 1.210 177.483 176.300 -0.045 0.000 1.331 25 D CA -0.042 53.927 54.000 -0.051 0.000 0.959 25 D CB 1.442 42.212 40.800 -0.051 0.000 1.432 25 D HN 0.192 nan 8.370 nan 0.000 0.544 26 T N -1.014 113.526 114.554 -0.024 0.000 3.051 26 T HA -0.135 4.215 4.350 0.000 0.000 0.269 26 T C 1.717 176.417 174.700 0.000 0.000 1.127 26 T CA 1.349 63.448 62.100 -0.002 0.000 1.107 26 T CB 0.123 69.001 68.868 0.018 0.000 0.898 26 T HN 0.167 nan 8.240 nan 0.000 0.517 27 S N -0.036 115.658 115.700 -0.009 0.000 2.428 27 S HA 0.013 4.483 4.470 0.000 0.000 0.230 27 S C 1.788 176.383 174.600 -0.007 0.000 1.014 27 S CA 0.703 58.898 58.200 -0.008 0.000 0.957 27 S CB -0.344 62.850 63.200 -0.009 0.000 0.784 27 S HN 0.419 nan 8.310 nan 0.000 0.499 28 V N 0.405 120.310 119.914 -0.015 0.000 2.521 28 V HA 0.328 4.448 4.120 0.000 0.000 0.239 28 V C 0.334 176.422 176.094 -0.010 0.000 1.053 28 V CA 0.589 62.880 62.300 -0.015 0.000 1.073 28 V CB 0.693 32.498 31.823 -0.030 0.000 0.746 28 V HN 0.354 nan 8.190 nan 0.000 0.476 29 V N 1.739 121.636 119.914 -0.028 0.000 2.340 29 V HA 0.296 4.416 4.120 0.000 0.000 0.277 29 V C -1.895 174.214 176.094 0.026 0.000 1.017 29 V CA -0.930 61.367 62.300 -0.006 0.000 0.820 29 V CB 1.309 33.080 31.823 -0.087 0.000 1.028 29 V HN 0.309 nan 8.190 nan 0.000 0.436 30 P HA -0.104 nan 4.420 nan 0.000 0.218 30 P C 0.171 177.608 177.300 0.229 0.000 1.148 30 P CA 1.278 64.446 63.100 0.114 0.000 0.822 30 P CB 0.166 31.929 31.700 0.105 0.000 0.784 31 F N 0.808 120.795 119.950 0.061 0.000 2.809 31 F HA 0.404 4.931 4.527 0.000 0.000 0.369 31 F C -2.702 173.243 175.800 0.241 0.000 1.225 31 F CA -3.133 54.940 58.000 0.123 0.000 1.201 31 F CB 0.870 39.935 39.000 0.108 0.000 1.527 31 F HN -0.198 nan 8.300 nan 0.000 0.565 32 P HA 0.093 nan 4.420 nan 0.000 0.274 32 P C 0.943 178.184 177.300 -0.100 0.000 1.237 32 P CA -0.121 63.001 63.100 0.036 0.000 0.793 32 P CB 2.062 33.699 31.700 -0.105 0.000 0.977 33 V N 1.304 121.279 119.914 0.101 0.000 2.568 33 V HA -0.237 3.884 4.120 0.000 0.000 0.253 33 V C 2.559 178.590 176.094 -0.106 0.000 1.072 33 V CA 2.632 64.863 62.300 -0.115 0.000 1.084 33 V CB -1.793 29.937 31.823 -0.153 0.000 0.676 33 V HN 0.721 nan 8.190 nan 0.000 0.469 34 S N 0.065 115.734 115.700 -0.051 0.000 2.469 34 S HA -0.208 4.262 4.470 0.000 0.000 0.238 34 S C 1.528 176.080 174.600 -0.080 0.000 0.998 34 S CA 1.583 59.755 58.200 -0.047 0.000 0.957 34 S CB -0.891 62.294 63.200 -0.025 0.000 0.764 34 S HN 0.762 nan 8.310 nan 0.000 0.514 35 N N 0.720 119.312 118.700 -0.181 0.000 2.494 35 N HA 0.167 4.908 4.740 0.000 0.000 0.182 35 N C -0.296 175.203 175.510 -0.018 0.000 1.076 35 N CA 0.374 53.342 53.050 -0.137 0.000 0.908 35 N CB -0.024 38.282 38.487 -0.302 0.000 0.967 35 N HN 0.484 nan 8.380 nan 0.000 0.449 36 I N 2.148 122.700 120.570 -0.029 0.000 2.282 36 I HA 0.042 4.213 4.170 0.000 0.000 0.290 36 I C 0.823 176.955 176.117 0.026 0.000 1.090 36 I CA -0.464 60.881 61.300 0.076 0.000 1.231 36 I CB 0.511 38.576 38.000 0.108 0.000 1.434 36 I HN -0.018 nan 8.210 nan 0.000 0.487 37 T N 2.748 117.311 114.554 0.016 0.000 2.754 37 T HA 0.243 4.593 4.350 0.000 0.000 0.286 37 T C -1.761 172.863 174.700 -0.127 0.000 0.997 37 T CA -1.492 60.575 62.100 -0.054 0.000 0.982 37 T CB 0.987 69.834 68.868 -0.034 0.000 1.027 37 T HN 0.205 nan 8.240 nan 0.000 0.529 38 P HA -0.006 nan 4.420 nan 0.000 0.218 38 P C 1.631 178.842 177.300 -0.148 0.000 1.148 38 P CA 1.418 64.223 63.100 -0.492 0.000 0.822 38 P CB -0.321 30.973 31.700 -0.678 0.000 0.784 39 A N -0.041 122.729 122.820 -0.082 0.000 1.902 39 A HA -0.226 4.094 4.320 0.000 0.000 0.217 39 A C 2.066 179.665 177.584 0.026 0.000 1.181 39 A CA 1.776 53.804 52.037 -0.015 0.000 0.623 39 A CB -0.966 18.029 19.000 -0.008 0.000 0.818 39 A HN 0.149 nan 8.150 nan 0.000 0.443 40 K N -0.301 120.124 120.400 0.042 0.000 2.057 40 K HA 0.023 4.344 4.320 0.000 0.000 0.206 40 K C 2.271 178.940 176.600 0.116 0.000 1.050 40 K CA 0.998 57.345 56.287 0.100 0.000 0.935 40 K CB -0.311 32.273 32.500 0.141 0.000 0.715 40 K HN 0.420 nan 8.250 nan 0.000 0.439 41 A N 1.926 124.801 122.820 0.092 0.000 1.972 41 A HA -0.195 4.125 4.320 0.000 0.000 0.219 41 A C 1.804 179.454 177.584 0.110 0.000 1.169 41 A CA 1.510 53.617 52.037 0.118 0.000 0.635 41 A CB -0.263 18.828 19.000 0.152 0.000 0.810 41 A HN 0.195 nan 8.150 nan 0.000 0.446 42 K N -0.676 119.778 120.400 0.091 0.000 2.288 42 K HA -0.073 4.248 4.320 0.000 0.000 0.201 42 K C 1.922 178.573 176.600 0.085 0.000 1.048 42 K CA 1.182 57.519 56.287 0.083 0.000 0.956 42 K CB -0.068 32.472 32.500 0.067 0.000 0.746 42 K HN 0.607 nan 8.250 nan 0.000 0.461 43 Q N 0.174 120.032 119.800 0.096 0.000 2.432 43 Q HA 0.094 4.434 4.340 0.000 0.000 0.205 43 Q C 0.030 176.121 176.000 0.151 0.000 0.945 43 Q CA 0.277 56.146 55.803 0.110 0.000 0.924 43 Q CB 0.272 29.069 28.738 0.099 0.000 1.016 43 Q HN 0.196 nan 8.270 nan 0.000 0.503 44 L N -0.245 121.068 121.223 0.150 0.000 2.344 44 L HA 0.239 4.579 4.340 0.000 0.000 0.272 44 L C 1.138 178.072 176.870 0.107 0.000 1.035 44 L CA -0.230 54.705 54.840 0.158 0.000 0.807 44 L CB 1.603 43.758 42.059 0.159 0.000 1.237 44 L HN 0.044 nan 8.230 nan 0.000 0.442 45 T N -3.569 111.052 114.554 0.112 0.000 2.969 45 T HA 0.238 4.588 4.350 0.000 0.000 0.250 45 T C 0.217 174.841 174.700 -0.128 0.000 1.021 45 T CA 0.109 62.228 62.100 0.031 0.000 1.003 45 T CB 0.069 69.006 68.868 0.115 0.000 1.040 45 T HN 0.534 nan 8.240 nan 0.000 0.492 46 H N -0.506 118.561 119.070 -0.005 0.000 2.974 46 H HA 0.680 5.237 4.556 0.000 0.000 0.366 46 H C -1.409 173.887 175.328 -0.054 0.000 1.155 46 H CA -0.815 55.221 56.048 -0.020 0.000 1.186 46 H CB 1.681 31.405 29.762 -0.063 0.000 1.799 46 H HN 0.144 nan 8.280 nan 0.000 0.541 47 I N 2.222 122.854 120.570 0.104 0.000 2.436 47 I HA 0.233 4.404 4.170 0.000 0.000 0.289 47 I C -0.544 175.590 176.117 0.028 0.000 1.010 47 I CA -0.802 60.527 61.300 0.049 0.000 1.098 47 I CB 1.349 39.425 38.000 0.126 0.000 1.266 47 I HN 0.500 nan 8.210 nan 0.000 0.434 48 N N 6.453 125.050 118.700 -0.173 0.000 2.558 48 N HA 0.199 4.939 4.740 0.000 0.000 0.233 48 N C -0.657 174.807 175.510 -0.076 0.000 1.038 48 N CA -0.275 52.611 53.050 -0.273 0.000 0.934 48 N CB 0.465 38.400 38.487 -0.921 0.000 1.175 48 N HN 0.373 nan 8.380 nan 0.000 0.512 49 F N 2.425 122.391 119.950 0.026 0.000 2.538 49 F HA 0.279 4.806 4.527 0.000 0.000 0.371 49 F C 0.380 176.195 175.800 0.025 0.000 1.087 49 F CA -0.275 57.818 58.000 0.156 0.000 1.250 49 F CB 0.421 39.613 39.000 0.319 0.000 1.110 49 F HN 0.356 nan 8.300 nan 0.000 0.570 50 S N 5.170 120.358 115.700 -0.854 0.000 2.546 50 S HA 0.755 5.226 4.470 0.000 0.000 0.274 50 S C -1.361 172.914 174.600 -0.542 0.000 1.121 50 S CA -0.816 56.929 58.200 -0.759 0.000 0.887 50 S CB 1.526 63.998 63.200 -1.215 0.000 1.094 50 S HN 0.497 nan 8.310 nan 0.000 0.474 51 F N 0.637 120.667 119.950 0.134 0.000 2.563 51 F HA 0.731 5.259 4.527 0.000 0.000 0.316 51 F C -0.373 175.562 175.800 0.224 0.000 1.076 51 F CA -0.887 57.259 58.000 0.242 0.000 0.921 51 F CB 1.604 40.848 39.000 0.407 0.000 1.209 51 F HN 0.521 nan 8.300 nan 0.000 0.462 52 L N 1.059 122.496 121.223 0.356 0.000 2.397 52 L HA 0.600 4.940 4.340 0.000 0.000 0.266 52 L C -0.474 176.491 176.870 0.157 0.000 1.040 52 L CA -0.204 54.683 54.840 0.079 0.000 0.800 52 L CB 1.183 43.141 42.059 -0.169 0.000 1.324 52 L HN 0.621 nan 8.230 nan 0.000 0.469 53 D N -1.497 118.866 120.400 -0.062 0.000 2.798 53 D HA 0.524 5.165 4.640 0.000 0.000 0.308 53 D C -1.512 174.666 176.300 -0.203 0.000 1.187 53 D CA -0.353 53.513 54.000 -0.223 0.000 1.033 53 D CB 1.342 41.686 40.800 -0.760 0.000 1.445 53 D HN 0.248 nan 8.370 nan 0.000 0.550 54 I N 2.201 122.533 120.570 -0.397 0.000 2.389 54 I HA 0.309 4.480 4.170 0.000 0.000 0.288 54 I C -0.107 175.800 176.117 -0.350 0.000 0.999 54 I CA -0.890 60.140 61.300 -0.450 0.000 1.129 54 I CB 1.354 38.767 38.000 -0.978 0.000 1.288 54 I HN 0.341 nan 8.210 nan 0.000 0.444 55 N N 3.422 121.998 118.700 -0.205 0.000 2.418 55 N HA 0.107 4.847 4.740 0.000 0.000 0.283 55 N C 0.912 176.333 175.510 -0.148 0.000 1.267 55 N CA -0.472 52.489 53.050 -0.148 0.000 0.975 55 N CB 0.298 38.743 38.487 -0.070 0.000 1.167 55 N HN 0.517 nan 8.380 nan 0.000 0.581 56 S N -2.034 113.606 115.700 -0.100 0.000 2.481 56 S HA -0.126 4.345 4.470 0.000 0.000 0.231 56 S C 1.069 175.623 174.600 -0.078 0.000 0.996 56 S CA 0.583 58.728 58.200 -0.092 0.000 0.942 56 S CB -0.835 62.329 63.200 -0.061 0.000 0.768 56 S HN 0.721 nan 8.310 nan 0.000 0.520 57 N N 1.283 119.947 118.700 -0.060 0.000 2.461 57 N HA 0.127 4.867 4.740 0.000 0.000 0.188 57 N C -0.170 175.311 175.510 -0.049 0.000 1.134 57 N CA 0.350 53.377 53.050 -0.040 0.000 0.878 57 N CB -0.232 38.245 38.487 -0.015 0.000 0.972 57 N HN 0.430 nan 8.380 nan 0.000 0.456 58 L N 0.170 121.336 121.223 -0.095 0.000 3.717 58 L HA -0.223 4.117 4.340 0.000 0.000 0.411 58 L C -0.996 175.865 176.870 -0.015 0.000 1.233 58 L CA 0.734 55.496 54.840 -0.130 0.000 0.917 58 L CB -1.997 39.989 42.059 -0.121 0.000 1.902 58 L HN 0.280 nan 8.230 nan 0.000 0.894 59 E N -0.613 119.602 120.200 0.024 0.000 2.312 59 E HA 0.425 4.775 4.350 0.000 0.000 0.267 59 E C -0.369 176.310 176.600 0.132 0.000 0.894 59 E CA -0.810 55.674 56.400 0.141 0.000 0.773 59 E CB 2.683 32.427 29.700 0.072 0.000 1.241 59 E HN 0.281 nan 8.360 nan 0.000 0.432 60 C N 2.008 121.425 119.300 0.196 0.000 2.653 60 C HA 0.627 5.087 4.460 0.000 0.000 0.421 60 C C 0.031 175.047 174.990 0.043 0.000 1.334 60 C CA 0.206 59.308 59.018 0.141 0.000 1.885 60 C CB -1.549 26.254 27.740 0.106 0.000 2.645 60 C HN 0.657 nan 8.230 nan 0.000 0.601 61 A N 5.002 127.817 122.820 -0.009 0.000 2.608 61 A HA 0.662 4.982 4.320 0.000 0.000 0.292 61 A C -1.431 176.144 177.584 -0.015 0.000 1.066 61 A CA -0.667 51.380 52.037 0.017 0.000 0.676 61 A CB 0.186 19.221 19.000 0.058 0.000 1.277 61 A HN 0.932 nan 8.150 nan 0.000 0.413 62 W N 0.989 122.286 121.300 -0.004 0.000 2.161 62 W HA 0.398 5.059 4.660 0.000 0.000 0.344 62 W C 0.648 177.198 176.519 0.051 0.000 1.262 62 W CA 0.878 58.243 57.345 0.033 0.000 1.270 62 W CB 0.510 29.968 29.460 -0.004 0.000 1.126 62 W HN 0.731 nan 8.180 nan 0.000 0.598 63 D N 2.522 123.146 120.400 0.374 0.000 2.487 63 D HA -0.030 4.611 4.640 0.000 0.000 0.243 63 D C -1.415 175.030 176.300 0.242 0.000 1.154 63 D CA -1.217 52.951 54.000 0.280 0.000 0.876 63 D CB 1.236 42.261 40.800 0.375 0.000 1.161 63 D HN -0.011 nan 8.370 nan 0.000 0.478 64 P HA -0.105 nan 4.420 nan 0.000 0.218 64 P C 0.696 178.063 177.300 0.112 0.000 1.146 64 P CA 1.561 64.737 63.100 0.125 0.000 0.813 64 P CB 0.090 31.845 31.700 0.092 0.000 0.778 65 A N -1.543 121.354 122.820 0.129 0.000 2.235 65 A HA 0.044 4.364 4.320 0.000 0.000 0.208 65 A C 0.848 178.491 177.584 0.097 0.000 1.172 65 A CA 0.563 52.663 52.037 0.105 0.000 0.786 65 A CB -1.210 17.858 19.000 0.113 0.000 0.804 65 A HN 0.126 nan 8.150 nan 0.000 0.479 66 T N 1.815 116.437 114.554 0.114 0.000 2.870 66 T HA 0.087 4.437 4.350 0.000 0.000 0.300 66 T C 0.276 174.963 174.700 -0.022 0.000 0.989 66 T CA -0.406 61.735 62.100 0.068 0.000 1.139 66 T CB 0.388 69.309 68.868 0.089 0.000 0.920 66 T HN 0.405 nan 8.240 nan 0.000 0.537 67 N N 2.571 121.249 118.700 -0.037 0.000 2.405 67 N HA -0.021 4.719 4.740 0.000 0.000 0.260 67 N C 0.728 176.149 175.510 -0.148 0.000 1.152 67 N CA -0.070 52.943 53.050 -0.061 0.000 0.948 67 N CB 1.054 39.522 38.487 -0.032 0.000 1.111 67 N HN 0.629 nan 8.380 nan 0.000 0.485 68 D N 3.850 124.153 120.400 -0.162 0.000 2.123 68 D HA -0.116 4.525 4.640 0.000 0.000 0.196 68 D C 1.680 177.858 176.300 -0.204 0.000 0.992 68 D CA 1.748 55.605 54.000 -0.239 0.000 0.833 68 D CB 0.238 40.951 40.800 -0.145 0.000 0.954 68 D HN 0.660 nan 8.370 nan 0.000 0.455 69 A N 0.425 123.164 122.820 -0.135 0.000 1.902 69 A HA -0.172 4.148 4.320 0.000 0.000 0.217 69 A C 2.103 179.609 177.584 -0.128 0.000 1.181 69 A CA 1.315 53.281 52.037 -0.118 0.000 0.623 69 A CB -0.411 18.541 19.000 -0.081 0.000 0.818 69 A HN 0.064 nan 8.150 nan 0.000 0.443 70 K N -0.027 120.305 120.400 -0.114 0.000 2.147 70 K HA -0.027 4.293 4.320 0.000 0.000 0.205 70 K C 2.181 178.674 176.600 -0.177 0.000 1.049 70 K CA 1.242 57.471 56.287 -0.097 0.000 0.936 70 K CB -0.693 31.788 32.500 -0.031 0.000 0.722 70 K HN 0.477 nan 8.250 nan 0.000 0.446 71 A N 1.486 124.137 122.820 -0.281 0.000 1.873 71 A HA -0.138 4.182 4.320 0.000 0.000 0.215 71 A C 2.217 179.593 177.584 -0.346 0.000 1.186 71 A CA 1.101 52.866 52.037 -0.455 0.000 0.616 71 A CB -0.336 17.992 19.000 -1.120 0.000 0.823 71 A HN 0.240 nan 8.150 nan 0.000 0.442 72 R N -0.497 119.860 120.500 -0.239 0.000 2.096 72 R HA -0.167 4.173 4.340 0.000 0.000 0.235 72 R C 1.959 178.146 176.300 -0.189 0.000 1.127 72 R CA 1.636 57.651 56.100 -0.142 0.000 0.968 72 R CB -0.451 29.763 30.300 -0.144 0.000 0.861 72 R HN 0.718 nan 8.270 nan 0.000 0.440 73 D N 0.102 120.391 120.400 -0.186 0.000 2.117 73 D HA -0.123 4.517 4.640 0.000 0.000 0.197 73 D C 1.742 177.887 176.300 -0.258 0.000 0.987 73 D CA 0.937 54.831 54.000 -0.177 0.000 0.829 73 D CB 0.216 40.942 40.800 -0.124 0.000 0.961 73 D HN -0.061 nan 8.370 nan 0.000 0.460 74 V N -0.120 119.583 119.914 -0.351 0.000 2.295 74 V HA -0.209 3.911 4.120 0.000 0.000 0.246 74 V C 2.578 178.478 176.094 -0.324 0.000 1.049 74 V CA 1.329 63.355 62.300 -0.457 0.000 1.024 74 V CB -0.371 31.217 31.823 -0.392 0.000 0.648 74 V HN 0.187 nan 8.190 nan 0.000 0.447 75 V N 0.729 120.443 119.914 -0.333 0.000 2.287 75 V HA -0.264 3.856 4.120 0.000 0.000 0.248 75 V C 2.347 178.267 176.094 -0.290 0.000 1.053 75 V CA 2.194 64.263 62.300 -0.386 0.000 1.027 75 V CB -0.967 30.546 31.823 -0.516 0.000 0.646 75 V HN 0.567 nan 8.190 nan 0.000 0.447 76 N N 0.421 118.975 118.700 -0.243 0.000 2.094 76 N HA -0.180 4.560 4.740 0.000 0.000 0.191 76 N C 1.935 177.358 175.510 -0.146 0.000 1.023 76 N CA 1.473 54.413 53.050 -0.183 0.000 0.857 76 N CB -0.419 37.978 38.487 -0.151 0.000 1.013 76 N HN 0.496 nan 8.380 nan 0.000 0.426 77 R N 0.313 120.720 120.500 -0.154 0.000 2.096 77 R HA 0.007 4.347 4.340 0.000 0.000 0.235 77 R C 2.186 178.422 176.300 -0.107 0.000 1.127 77 R CA 0.785 56.817 56.100 -0.114 0.000 0.968 77 R CB -0.292 29.936 30.300 -0.120 0.000 0.861 77 R HN 0.236 nan 8.270 nan 0.000 0.440 78 L N -0.139 120.997 121.223 -0.145 0.000 2.072 78 L HA -0.107 4.234 4.340 0.000 0.000 0.205 78 L C 2.614 179.453 176.870 -0.051 0.000 1.079 78 L CA 1.542 56.321 54.840 -0.101 0.000 0.752 78 L CB -0.647 41.357 42.059 -0.093 0.000 0.906 78 L HN 0.340 nan 8.230 nan 0.000 0.436 79 T N -2.744 111.761 114.554 -0.081 0.000 2.962 79 T HA -0.043 4.307 4.350 0.000 0.000 0.270 79 T C 1.867 176.530 174.700 -0.062 0.000 1.088 79 T CA 0.756 62.818 62.100 -0.062 0.000 1.127 79 T CB -0.257 68.551 68.868 -0.100 0.000 0.883 79 T HN 0.275 nan 8.240 nan 0.000 0.493 80 A N 1.658 124.437 122.820 -0.069 0.000 2.019 80 A HA 0.194 4.514 4.320 0.000 0.000 0.219 80 A C 2.307 179.845 177.584 -0.076 0.000 1.164 80 A CA 0.947 52.941 52.037 -0.072 0.000 0.644 80 A CB -0.874 18.094 19.000 -0.052 0.000 0.805 80 A HN 0.583 nan 8.150 nan 0.000 0.449 81 L N -0.949 120.270 121.223 -0.006 0.000 2.265 81 L HA -0.163 4.177 4.340 0.000 0.000 0.215 81 L C 2.225 179.100 176.870 0.007 0.000 1.117 81 L CA 1.190 56.085 54.840 0.092 0.000 0.782 81 L CB -0.393 41.744 42.059 0.129 0.000 0.914 81 L HN 0.341 nan 8.230 nan 0.000 0.441 82 K N 0.395 120.769 120.400 -0.043 0.000 2.280 82 K HA -0.126 4.194 4.320 0.000 0.000 0.202 82 K C 2.181 178.713 176.600 -0.113 0.000 1.047 82 K CA 1.078 57.336 56.287 -0.050 0.000 0.942 82 K CB -0.213 32.263 32.500 -0.040 0.000 0.739 82 K HN 0.305 nan 8.250 nan 0.000 0.457 83 A N 1.032 123.708 122.820 -0.241 0.000 2.070 83 A HA -0.164 4.156 4.320 0.000 0.000 0.220 83 A C 1.321 178.708 177.584 -0.328 0.000 1.159 83 A CA 1.228 53.078 52.037 -0.311 0.000 0.656 83 A CB -0.448 18.307 19.000 -0.409 0.000 0.800 83 A HN 0.310 nan 8.150 nan 0.000 0.453 84 H N -1.813 117.259 119.070 0.002 0.000 2.575 84 H HA 0.123 4.679 4.556 0.000 0.000 0.267 84 H C -0.179 175.156 175.328 0.011 0.000 0.966 84 H CA 0.675 56.728 56.048 0.009 0.000 1.165 84 H CB 0.224 29.995 29.762 0.015 0.000 1.433 84 H HN 0.515 nan 8.280 nan 0.000 0.544 85 N N 0.957 119.702 118.700 0.074 0.000 2.629 85 N HA 0.060 4.800 4.740 0.000 0.000 0.277 85 N C -2.348 173.170 175.510 0.013 0.000 1.188 85 N CA -1.445 51.638 53.050 0.055 0.000 0.835 85 N CB 1.611 40.142 38.487 0.074 0.000 1.420 85 N HN -0.150 nan 8.380 nan 0.000 0.542 86 P HA -0.006 nan 4.420 nan 0.000 0.231 86 P C 0.302 177.590 177.300 -0.021 0.000 1.158 86 P CA 0.706 63.798 63.100 -0.014 0.000 0.763 86 P CB 0.489 32.182 31.700 -0.011 0.000 0.805 87 S N -0.910 114.780 115.700 -0.016 0.000 2.502 87 S HA 0.098 4.568 4.470 0.000 0.000 0.215 87 S C 0.747 175.304 174.600 -0.073 0.000 1.009 87 S CA -0.448 57.731 58.200 -0.034 0.000 0.908 87 S CB -0.370 62.821 63.200 -0.014 0.000 0.801 87 S HN 0.086 nan 8.310 nan 0.000 0.505 88 L N 3.495 124.690 121.223 -0.048 0.000 2.499 88 L HA 0.209 4.550 4.340 0.000 0.000 0.273 88 L C 0.005 176.827 176.870 -0.079 0.000 1.195 88 L CA 0.654 55.458 54.840 -0.060 0.000 0.882 88 L CB 0.152 42.213 42.059 0.004 0.000 1.133 88 L HN 0.025 nan 8.230 nan 0.000 0.483 89 R N 5.736 126.154 120.500 -0.137 0.000 2.599 89 R HA 0.527 4.867 4.340 0.000 0.000 0.295 89 R C -1.116 175.226 176.300 0.069 0.000 0.963 89 R CA -0.961 55.109 56.100 -0.050 0.000 0.883 89 R CB 1.641 31.871 30.300 -0.116 0.000 1.171 89 R HN 0.490 nan 8.270 nan 0.000 0.450 90 I N 4.809 125.475 120.570 0.160 0.000 2.310 90 I HA 0.216 4.386 4.170 0.000 0.000 0.287 90 I C 0.299 176.652 176.117 0.394 0.000 1.073 90 I CA -0.327 61.128 61.300 0.259 0.000 1.216 90 I CB 0.516 38.671 38.000 0.258 0.000 1.415 90 I HN 0.500 nan 8.210 nan 0.000 0.480 91 M N 6.089 125.854 119.600 0.275 0.000 2.197 91 M HA 0.395 4.876 4.480 0.000 0.000 0.305 91 M C -0.218 176.133 176.300 0.084 0.000 1.162 91 M CA -0.299 55.107 55.300 0.177 0.000 1.099 91 M CB 0.769 33.401 32.600 0.054 0.000 1.430 91 M HN 0.380 nan 8.290 nan 0.000 0.481 92 F N -1.292 118.456 119.950 -0.338 0.000 2.551 92 F HA 0.741 5.269 4.527 0.000 0.000 0.316 92 F C -0.719 174.950 175.800 -0.218 0.000 1.089 92 F CA -0.975 56.693 58.000 -0.554 0.000 0.915 92 F CB 1.024 39.097 39.000 -1.544 0.000 1.186 92 F HN 0.397 nan 8.300 nan 0.000 0.456 93 S N 3.936 119.604 115.700 -0.053 0.000 2.451 93 S HA 0.673 5.143 4.470 0.000 0.000 0.301 93 S C -0.455 174.338 174.600 0.322 0.000 1.116 93 S CA -0.613 57.641 58.200 0.090 0.000 1.093 93 S CB 1.109 64.494 63.200 0.309 0.000 1.017 93 S HN 0.578 nan 8.310 nan 0.000 0.482 94 I N 2.962 123.693 120.570 0.268 0.000 2.339 94 I HA 0.628 4.799 4.170 0.000 0.000 0.290 94 I C 0.956 177.295 176.117 0.371 0.000 0.994 94 I CA -0.012 61.488 61.300 0.334 0.000 1.191 94 I CB 0.939 39.099 38.000 0.266 0.000 1.343 94 I HN 0.927 nan 8.210 nan 0.000 0.458 95 G N 4.366 113.361 108.800 0.326 0.000 2.893 95 G HA2 0.280 4.240 3.960 0.000 0.000 0.222 95 G HA3 0.280 4.240 3.960 0.000 0.000 0.222 95 G C 0.099 174.653 174.900 -0.577 0.000 1.345 95 G CA 0.039 45.148 45.100 0.015 0.000 1.129 95 G HN 1.564 nan 8.290 nan 0.000 0.560 96 G N -1.929 106.433 108.800 -0.730 0.000 2.707 96 G HA2 0.078 4.038 3.960 0.000 0.000 0.686 96 G HA3 0.078 4.038 3.960 0.000 0.000 0.686 96 G C 0.753 175.262 174.900 -0.652 0.000 1.315 96 G CA 0.499 44.943 45.100 -1.093 0.000 0.832 96 G HN 1.936 nan 8.290 nan 0.000 0.573 97 W N 0.421 121.323 121.300 -0.664 0.000 2.315 97 W HA -0.238 4.422 4.660 0.000 0.000 0.323 97 W C 2.137 178.420 176.519 -0.393 0.000 1.233 97 W CA 2.843 59.882 57.345 -0.509 0.000 1.267 97 W CB -0.490 28.701 29.460 -0.447 0.000 1.160 97 W HN 0.725 nan 8.180 nan 0.000 0.474 98 Y N 0.445 120.510 120.300 -0.391 0.000 2.069 98 Y HA -0.362 4.188 4.550 0.000 0.000 0.278 98 Y C 2.492 178.154 175.900 -0.396 0.000 1.175 98 Y CA 2.867 60.732 58.100 -0.391 0.000 1.134 98 Y CB -1.343 36.879 38.460 -0.398 0.000 0.965 98 Y HN -0.060 nan 8.280 nan 0.000 0.498 99 Y N -0.621 119.438 120.300 -0.402 0.000 2.220 99 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 99 Y C 2.869 178.422 175.900 -0.579 0.000 1.129 99 Y CA 1.341 59.178 58.100 -0.438 0.000 1.161 99 Y CB -0.931 37.410 38.460 -0.199 0.000 0.997 99 Y HN 0.301 nan 8.280 nan 0.000 0.522 100 S N -0.208 115.127 115.700 -0.607 0.000 2.539 100 S HA 0.083 4.554 4.470 0.000 0.000 0.221 100 S C 0.332 174.534 174.600 -0.663 0.000 0.987 100 S CA -0.390 57.283 58.200 -0.878 0.000 0.929 100 S CB -1.194 61.222 63.200 -1.306 0.000 0.832 100 S HN 0.489 nan 8.310 nan 0.000 0.492 101 N N 1.646 119.806 118.700 -0.900 0.000 2.340 101 N HA 0.080 4.820 4.740 0.000 0.000 0.236 101 N C 0.249 175.334 175.510 -0.708 0.000 1.296 101 N CA 0.054 52.456 53.050 -1.081 0.000 0.896 101 N CB 0.187 37.412 38.487 -2.104 0.000 1.127 101 N HN -0.166 nan 8.380 nan 0.000 0.442 102 D N 0.275 120.287 120.400 -0.647 0.000 2.170 102 D HA -0.173 4.467 4.640 0.000 0.000 0.193 102 D C 1.139 177.038 176.300 -0.668 0.000 1.004 102 D CA 1.489 54.984 54.000 -0.843 0.000 0.860 102 D CB -0.142 40.391 40.800 -0.445 0.000 0.931 102 D HN 0.550 nan 8.370 nan 0.000 0.448 103 L N -0.104 120.849 121.223 -0.450 0.000 2.653 103 L HA 0.281 4.621 4.340 0.000 0.000 0.231 103 L C 1.310 177.991 176.870 -0.315 0.000 1.153 103 L CA -0.504 54.155 54.840 -0.303 0.000 0.933 103 L CB 0.258 42.198 42.059 -0.199 0.000 1.175 103 L HN -0.116 nan 8.230 nan 0.000 0.473 104 G N -0.047 108.504 108.800 -0.415 0.000 2.569 104 G HA2 0.267 4.227 3.960 0.000 0.000 0.249 104 G HA3 0.267 4.227 3.960 0.000 0.000 0.249 104 G C 1.234 175.949 174.900 -0.308 0.000 1.216 104 G CA 0.012 44.842 45.100 -0.449 0.000 0.845 104 G HN 0.024 nan 8.290 nan 0.000 0.568 105 V N -1.108 118.589 119.914 -0.361 0.000 2.568 105 V HA -0.085 4.035 4.120 0.000 0.000 0.253 105 V C 1.810 177.840 176.094 -0.107 0.000 1.072 105 V CA 2.286 64.468 62.300 -0.196 0.000 1.084 105 V CB -0.343 31.382 31.823 -0.164 0.000 0.676 105 V HN 0.435 nan 8.190 nan 0.000 0.469 106 S N -1.408 114.233 115.700 -0.097 0.000 2.629 106 S HA 0.200 4.671 4.470 0.000 0.000 0.236 106 S C 1.450 176.035 174.600 -0.024 0.000 1.010 106 S CA 0.113 58.279 58.200 -0.056 0.000 0.981 106 S CB -0.530 62.646 63.200 -0.041 0.000 0.919 106 S HN 0.806 nan 8.310 nan 0.000 0.514 107 H N 2.579 121.532 119.070 -0.196 0.000 2.325 107 H HA -0.223 4.334 4.556 0.000 0.000 0.293 107 H C 2.182 177.400 175.328 -0.184 0.000 1.106 107 H CA 2.000 57.895 56.048 -0.255 0.000 1.247 107 H CB -0.159 29.446 29.762 -0.261 0.000 1.359 107 H HN 0.466 nan 8.280 nan 0.000 0.488 108 A N 1.208 123.929 122.820 -0.165 0.000 1.948 108 A HA -0.240 4.080 4.320 0.000 0.000 0.220 108 A C 2.250 179.662 177.584 -0.287 0.000 1.177 108 A CA 1.780 53.697 52.037 -0.200 0.000 0.636 108 A CB -0.430 18.517 19.000 -0.089 0.000 0.815 108 A HN 0.571 nan 8.150 nan 0.000 0.449 109 N N -0.992 117.535 118.700 -0.288 0.000 2.166 109 N HA -0.159 4.582 4.740 0.000 0.000 0.186 109 N C 1.480 176.613 175.510 -0.628 0.000 1.019 109 N CA 1.699 54.512 53.050 -0.396 0.000 0.856 109 N CB -0.661 37.587 38.487 -0.399 0.000 0.993 109 N HN 0.657 nan 8.380 nan 0.000 0.426 110 Y N 1.162 120.982 120.300 -0.800 0.000 2.114 110 Y HA -0.083 4.467 4.550 0.000 0.000 0.284 110 Y C 2.555 177.839 175.900 -1.026 0.000 1.143 110 Y CA 0.651 58.035 58.100 -1.193 0.000 1.135 110 Y CB -0.836 36.422 38.460 -2.004 0.000 0.980 110 Y HN -0.190 nan 8.280 nan 0.000 0.499 111 V N 0.526 120.033 119.914 -0.678 0.000 2.287 111 V HA -0.345 3.776 4.120 0.000 0.000 0.248 111 V C 1.609 177.610 176.094 -0.154 0.000 1.053 111 V CA 2.438 64.593 62.300 -0.242 0.000 1.027 111 V CB -0.803 30.906 31.823 -0.190 0.000 0.646 111 V HN 0.496 nan 8.190 nan 0.000 0.447 112 N N 0.129 118.697 118.700 -0.221 0.000 2.270 112 N HA -0.025 4.715 4.740 0.000 0.000 0.181 112 N C 1.851 177.260 175.510 -0.169 0.000 1.016 112 N CA 0.979 53.936 53.050 -0.154 0.000 0.870 112 N CB -0.291 38.108 38.487 -0.147 0.000 0.979 112 N HN 0.471 nan 8.380 nan 0.000 0.431 113 A N 0.860 123.504 122.820 -0.294 0.000 2.015 113 A HA -0.072 4.248 4.320 0.000 0.000 0.219 113 A C 2.061 179.544 177.584 -0.169 0.000 1.163 113 A CA 1.232 53.085 52.037 -0.307 0.000 0.646 113 A CB -0.531 18.069 19.000 -0.666 0.000 0.806 113 A HN 0.250 nan 8.150 nan 0.000 0.448 114 V N -3.531 116.321 119.914 -0.104 0.000 3.633 114 V HA 0.166 4.286 4.120 0.000 0.000 0.283 114 V C 1.463 177.601 176.094 0.073 0.000 1.305 114 V CA 0.806 63.140 62.300 0.057 0.000 1.153 114 V CB -0.474 31.487 31.823 0.230 0.000 0.950 114 V HN 0.396 nan 8.190 nan 0.000 0.432 115 K N 1.817 122.234 120.400 0.029 0.000 2.025 115 K HA 0.009 4.329 4.320 0.000 0.000 0.207 115 K C 1.123 177.744 176.600 0.035 0.000 1.049 115 K CA 1.802 58.109 56.287 0.033 0.000 0.933 115 K CB -0.104 32.401 32.500 0.008 0.000 0.714 115 K HN 0.783 nan 8.250 nan 0.000 0.438 116 T N -3.419 111.152 114.554 0.029 0.000 2.887 116 T HA 0.260 4.610 4.350 0.000 0.000 0.292 116 T C -2.501 172.220 174.700 0.034 0.000 1.087 116 T CA -2.005 60.113 62.100 0.029 0.000 1.009 116 T CB 1.890 70.769 68.868 0.019 0.000 1.203 116 T HN -0.292 nan 8.240 nan 0.000 0.518 117 P HA -0.034 nan 4.420 nan 0.000 0.216 117 P C 1.614 178.933 177.300 0.032 0.000 1.150 117 P CA 1.635 64.753 63.100 0.031 0.000 0.837 117 P CB -0.252 31.462 31.700 0.023 0.000 0.786 118 A N 0.072 122.908 122.820 0.026 0.000 1.855 118 A HA -0.192 4.129 4.320 0.000 0.000 0.215 118 A C 2.441 180.044 177.584 0.033 0.000 1.191 118 A CA 2.459 54.511 52.037 0.024 0.000 0.613 118 A CB -1.677 17.333 19.000 0.016 0.000 0.829 118 A HN 0.328 nan 8.150 nan 0.000 0.442 119 S N -0.117 115.602 115.700 0.031 0.000 2.382 119 S HA -0.192 4.279 4.470 0.000 0.000 0.228 119 S C 2.029 176.679 174.600 0.084 0.000 1.027 119 S CA 1.293 59.514 58.200 0.036 0.000 0.991 119 S CB -0.501 62.701 63.200 0.004 0.000 0.823 119 S HN 0.585 nan 8.310 nan 0.000 0.469 120 R N 1.288 121.842 120.500 0.089 0.000 2.092 120 R HA 0.100 4.441 4.340 0.000 0.000 0.231 120 R C 2.783 179.158 176.300 0.125 0.000 1.119 120 R CA 1.223 57.409 56.100 0.142 0.000 0.970 120 R CB -0.762 29.603 30.300 0.107 0.000 0.864 120 R HN 0.595 nan 8.270 nan 0.000 0.440 121 A N 1.492 124.354 122.820 0.071 0.000 1.898 121 A HA -0.203 4.117 4.320 0.000 0.000 0.216 121 A C 2.073 179.679 177.584 0.037 0.000 1.181 121 A CA 1.443 53.504 52.037 0.040 0.000 0.620 121 A CB -0.337 18.678 19.000 0.026 0.000 0.819 121 A HN 0.217 nan 8.150 nan 0.000 0.442 122 K N -1.533 118.902 120.400 0.058 0.000 2.026 122 K HA -0.164 4.156 4.320 0.000 0.000 0.208 122 K C 1.842 178.491 176.600 0.082 0.000 1.048 122 K CA 1.686 58.006 56.287 0.055 0.000 0.929 122 K CB -0.357 32.176 32.500 0.055 0.000 0.713 122 K HN 0.370 nan 8.250 nan 0.000 0.439 123 F N 1.474 121.407 119.950 -0.028 0.000 2.075 123 F HA -0.125 4.402 4.527 0.000 0.000 0.297 123 F C 2.023 177.814 175.800 -0.015 0.000 1.113 123 F CA 1.517 59.494 58.000 -0.038 0.000 1.218 123 F CB -0.867 38.101 39.000 -0.054 0.000 0.984 123 F HN 0.104 nan 8.300 nan 0.000 0.472 124 A N 0.012 122.690 122.820 -0.237 0.000 1.908 124 A HA -0.265 4.055 4.320 0.000 0.000 0.218 124 A C 2.153 179.601 177.584 -0.226 0.000 1.181 124 A CA 1.965 53.811 52.037 -0.318 0.000 0.627 124 A CB -1.028 17.903 19.000 -0.114 0.000 0.818 124 A HN 0.610 nan 8.150 nan 0.000 0.445 125 Q N 0.020 119.749 119.800 -0.119 0.000 2.124 125 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 125 Q C 2.449 178.398 176.000 -0.086 0.000 0.977 125 Q CA 2.010 57.766 55.803 -0.079 0.000 0.850 125 Q CB -0.253 28.463 28.738 -0.037 0.000 0.901 125 Q HN 0.888 nan 8.270 nan 0.000 0.429 126 S N -0.774 114.864 115.700 -0.104 0.000 2.402 126 S HA -0.149 4.321 4.470 0.000 0.000 0.229 126 S C 2.107 176.654 174.600 -0.088 0.000 1.021 126 S CA 0.994 59.153 58.200 -0.068 0.000 0.974 126 S CB -0.637 62.549 63.200 -0.022 0.000 0.800 126 S HN 0.434 nan 8.310 nan 0.000 0.484 127 C N 1.238 120.409 119.300 -0.214 0.000 2.432 127 C HA 0.038 4.498 4.460 0.000 0.000 0.277 127 C C 2.805 177.828 174.990 0.053 0.000 1.249 127 C CA 0.738 59.703 59.018 -0.088 0.000 1.725 127 C CB -1.364 26.190 27.740 -0.310 0.000 2.028 127 C HN 0.544 nan 8.230 nan 0.000 0.477 128 V N 0.836 120.724 119.914 -0.043 0.000 2.427 128 V HA -0.187 3.934 4.120 0.000 0.000 0.248 128 V C 2.614 178.692 176.094 -0.028 0.000 1.051 128 V CA 1.988 64.263 62.300 -0.041 0.000 1.048 128 V CB -0.790 30.982 31.823 -0.085 0.000 0.666 128 V HN 0.505 nan 8.190 nan 0.000 0.456 129 R N -0.024 120.463 120.500 -0.021 0.000 2.081 129 R HA -0.140 4.200 4.340 0.000 0.000 0.235 129 R C 2.291 178.614 176.300 0.038 0.000 1.131 129 R CA 1.654 57.752 56.100 -0.004 0.000 0.960 129 R CB -0.164 30.137 30.300 0.003 0.000 0.856 129 R HN 0.333 nan 8.270 nan 0.000 0.436 130 I N 1.062 121.663 120.570 0.051 0.000 2.179 130 I HA -0.314 3.857 4.170 0.000 0.000 0.242 130 I C 2.537 178.701 176.117 0.078 0.000 1.088 130 I CA 1.366 62.719 61.300 0.088 0.000 1.357 130 I CB -0.973 36.941 38.000 -0.144 0.000 1.051 130 I HN 0.422 nan 8.210 nan 0.000 0.409 131 M N 0.527 120.146 119.600 0.031 0.000 2.073 131 M HA -0.269 4.212 4.480 0.000 0.000 0.258 131 M C 2.209 178.583 176.300 0.123 0.000 1.070 131 M CA 1.938 57.355 55.300 0.194 0.000 1.103 131 M CB -0.144 32.613 32.600 0.261 0.000 1.321 131 M HN 0.012 nan 8.290 nan 0.000 0.405 132 K N 0.149 120.553 120.400 0.006 0.000 2.097 132 K HA -0.144 4.177 4.320 0.000 0.000 0.205 132 K C 1.677 178.243 176.600 -0.055 0.000 1.050 132 K CA 1.497 57.761 56.287 -0.038 0.000 0.938 132 K CB -0.879 31.578 32.500 -0.071 0.000 0.718 132 K HN 0.457 nan 8.250 nan 0.000 0.442 133 D N -0.147 120.221 120.400 -0.055 0.000 2.117 133 D HA -0.157 4.483 4.640 0.000 0.000 0.197 133 D C 1.348 177.404 176.300 -0.407 0.000 0.987 133 D CA 1.241 55.114 54.000 -0.213 0.000 0.829 133 D CB 0.055 40.732 40.800 -0.205 0.000 0.961 133 D HN 0.208 nan 8.370 nan 0.000 0.460 134 Y N -1.080 119.150 120.300 -0.118 0.000 2.462 134 Y HA 0.324 4.874 4.550 0.000 0.000 0.261 134 Y C 1.788 177.415 175.900 -0.454 0.000 1.146 134 Y CA 0.474 58.408 58.100 -0.276 0.000 1.283 134 Y CB 0.741 39.046 38.460 -0.259 0.000 1.090 134 Y HN 0.093 nan 8.280 nan 0.000 0.526 135 G N -0.454 108.228 108.800 -0.198 0.000 2.130 135 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 135 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 135 G C -0.128 174.704 174.900 -0.113 0.000 0.999 135 G CA -0.522 44.482 45.100 -0.160 0.000 0.686 135 G HN 0.125 nan 8.290 nan 0.000 0.515 136 F N 0.472 120.483 119.950 0.103 0.000 2.399 136 F HA 0.455 4.983 4.527 0.000 0.000 0.313 136 F C 1.371 177.312 175.800 0.235 0.000 1.202 136 F CA -0.236 57.873 58.000 0.182 0.000 1.192 136 F CB 0.616 39.801 39.000 0.309 0.000 1.256 136 F HN -0.022 nan 8.300 nan 0.000 0.558 137 D N 0.047 120.741 120.400 0.491 0.000 2.398 137 D HA 0.295 4.935 4.640 0.000 0.000 0.210 137 D C 0.571 177.135 176.300 0.440 0.000 1.094 137 D CA 0.420 54.680 54.000 0.434 0.000 0.839 137 D CB 0.815 41.768 40.800 0.256 0.000 0.963 137 D HN 0.616 nan 8.370 nan 0.000 0.506 138 G N -0.335 108.689 108.800 0.373 0.000 2.356 138 G HA2 0.353 4.314 3.960 0.000 0.000 0.294 138 G HA3 0.353 4.314 3.960 0.000 0.000 0.294 138 G C -1.811 173.093 174.900 0.006 0.000 1.423 138 G CA -0.577 44.656 45.100 0.222 0.000 0.806 138 G HN -0.074 nan 8.290 nan 0.000 0.527 139 V N 0.612 120.434 119.914 -0.153 0.000 2.448 139 V HA 0.628 4.748 4.120 0.000 0.000 0.295 139 V C -0.847 175.049 176.094 -0.330 0.000 1.025 139 V CA -0.433 61.560 62.300 -0.512 0.000 0.859 139 V CB 1.683 33.287 31.823 -0.366 0.000 0.988 139 V HN 0.877 nan 8.190 nan 0.000 0.431 140 D N 3.893 124.048 120.400 -0.408 0.000 2.505 140 D HA 0.605 5.246 4.640 0.000 0.000 0.249 140 D C -0.945 175.333 176.300 -0.037 0.000 1.082 140 D CA -0.296 53.621 54.000 -0.137 0.000 0.839 140 D CB 1.479 42.229 40.800 -0.083 0.000 1.317 140 D HN 0.447 nan 8.370 nan 0.000 0.497 141 I N 2.892 123.523 120.570 0.102 0.000 2.389 141 I HA 0.278 4.449 4.170 0.000 0.000 0.288 141 I C -0.765 175.515 176.117 0.271 0.000 0.999 141 I CA -0.764 60.674 61.300 0.230 0.000 1.129 141 I CB 1.887 40.082 38.000 0.324 0.000 1.288 141 I HN 0.310 nan 8.210 nan 0.000 0.444 142 D N 6.026 126.581 120.400 0.259 0.000 2.863 142 D HA 0.081 4.721 4.640 0.000 0.000 0.323 142 D C -0.743 175.548 176.300 -0.015 0.000 1.286 142 D CA -0.197 53.893 54.000 0.150 0.000 0.921 142 D CB 0.384 41.302 40.800 0.197 0.000 1.024 142 D HN 0.331 nan 8.370 nan 0.000 0.505 143 W N 2.325 123.490 121.300 -0.226 0.000 2.387 143 W HA 0.245 4.905 4.660 0.000 0.000 0.310 143 W C -0.325 175.793 176.519 -0.668 0.000 1.181 143 W CA -0.897 56.156 57.345 -0.487 0.000 1.333 143 W CB 0.287 29.526 29.460 -0.370 0.000 1.286 143 W HN 0.064 nan 8.180 nan 0.000 0.455 144 E N 6.860 126.737 120.200 -0.538 0.000 2.167 144 E HA 0.212 4.562 4.350 0.000 0.000 0.247 144 E C -1.446 174.658 176.600 -0.828 0.000 0.961 144 E CA -0.311 55.199 56.400 -1.484 0.000 0.797 144 E CB 0.632 29.547 29.700 -1.309 0.000 1.182 144 E HN 0.276 nan 8.360 nan 0.000 0.437 145 Y N 0.639 120.844 120.300 -0.159 0.000 2.609 145 Y HA 0.299 4.850 4.550 0.000 0.000 0.336 145 Y C -2.411 173.038 175.900 -0.752 0.000 1.129 145 Y CA -2.733 55.112 58.100 -0.423 0.000 1.040 145 Y CB 1.448 39.838 38.460 -0.117 0.000 1.310 145 Y HN 0.251 nan 8.280 nan 0.000 0.460 146 P HA 0.132 nan 4.420 nan 0.000 0.271 146 P C -1.351 175.692 177.300 -0.429 0.000 1.218 146 P CA -0.107 62.161 63.100 -1.386 0.000 0.780 146 P CB 1.547 31.993 31.700 -2.089 0.000 0.901 147 Q N 1.414 121.097 119.800 -0.194 0.000 2.882 147 Q HA 0.649 4.989 4.340 0.000 0.000 0.315 147 Q C 0.246 176.237 176.000 -0.015 0.000 1.004 147 Q CA -0.924 54.855 55.803 -0.040 0.000 0.777 147 Q CB 0.829 29.583 28.738 0.028 0.000 1.506 147 Q HN 0.380 nan 8.270 nan 0.000 0.489 148 A N 0.867 123.691 122.820 0.006 0.000 5.330 148 A HA -0.382 3.939 4.320 0.000 0.000 0.357 148 A C 1.618 179.214 177.584 0.019 0.000 1.623 148 A CA 2.909 54.954 52.037 0.013 0.000 0.744 148 A CB -2.170 16.843 19.000 0.021 0.000 1.497 148 A HN 1.686 nan 8.150 nan 0.000 0.422 149 A N -1.051 121.787 122.820 0.030 0.000 2.248 149 A HA 0.151 4.472 4.320 0.000 0.000 0.210 149 A C 1.612 179.226 177.584 0.051 0.000 1.174 149 A CA 1.886 53.946 52.037 0.038 0.000 0.750 149 A CB -0.672 18.351 19.000 0.039 0.000 0.780 149 A HN 0.718 nan 8.150 nan 0.000 0.478 150 E N -0.801 119.425 120.200 0.044 0.000 2.318 150 E HA -0.010 4.341 4.350 0.000 0.000 0.193 150 E C 1.703 178.325 176.600 0.037 0.000 0.998 150 E CA 0.568 57.004 56.400 0.060 0.000 0.859 150 E CB 0.009 29.739 29.700 0.051 0.000 0.812 150 E HN 0.383 nan 8.360 nan 0.000 0.492 151 V N 2.086 122.005 119.914 0.007 0.000 2.332 151 V HA -0.280 3.840 4.120 0.000 0.000 0.248 151 V C 1.569 177.742 176.094 0.132 0.000 1.055 151 V CA 1.991 64.331 62.300 0.067 0.000 1.038 151 V CB -0.421 31.444 31.823 0.069 0.000 0.651 151 V HN 0.228 nan 8.190 nan 0.000 0.450 152 D N 0.688 121.142 120.400 0.089 0.000 2.144 152 D HA -0.099 4.542 4.640 0.000 0.000 0.199 152 D C 2.225 178.580 176.300 0.093 0.000 0.984 152 D CA 1.612 55.658 54.000 0.076 0.000 0.834 152 D CB -0.587 40.246 40.800 0.054 0.000 0.955 152 D HN 0.479 nan 8.370 nan 0.000 0.465 153 G N 0.124 108.997 108.800 0.122 0.000 2.402 153 G HA2 -0.269 3.692 3.960 0.000 0.000 0.216 153 G HA3 -0.269 3.692 3.960 0.000 0.000 0.216 153 G C 1.477 176.497 174.900 0.200 0.000 1.162 153 G CA 0.320 45.505 45.100 0.141 0.000 0.777 153 G HN 0.232 nan 8.290 nan 0.000 0.539 154 F N 1.524 121.513 119.950 0.065 0.000 2.095 154 F HA -0.029 4.499 4.527 0.000 0.000 0.298 154 F C 2.440 178.267 175.800 0.045 0.000 1.104 154 F CA 1.140 59.183 58.000 0.072 0.000 1.232 154 F CB -0.373 38.573 39.000 -0.089 0.000 0.987 154 F HN 0.110 nan 8.300 nan 0.000 0.475 155 I N 0.380 120.919 120.570 -0.053 0.000 2.163 155 I HA -0.341 3.830 4.170 0.000 0.000 0.243 155 I C 2.695 178.750 176.117 -0.104 0.000 1.085 155 I CA 1.491 62.695 61.300 -0.161 0.000 1.347 155 I CB -0.941 37.034 38.000 -0.042 0.000 1.044 155 I HN 0.251 nan 8.210 nan 0.000 0.408 156 A N 0.455 123.265 122.820 -0.017 0.000 1.972 156 A HA -0.159 4.161 4.320 0.000 0.000 0.219 156 A C 2.501 180.090 177.584 0.008 0.000 1.169 156 A CA 1.803 53.841 52.037 0.002 0.000 0.635 156 A CB -0.807 18.211 19.000 0.031 0.000 0.810 156 A HN 0.455 nan 8.150 nan 0.000 0.446 157 A N -0.159 122.682 122.820 0.035 0.000 1.898 157 A HA -0.026 4.294 4.320 0.000 0.000 0.216 157 A C 2.151 179.745 177.584 0.017 0.000 1.181 157 A CA 1.429 53.523 52.037 0.095 0.000 0.620 157 A CB -0.588 18.548 19.000 0.227 0.000 0.819 157 A HN 0.469 nan 8.150 nan 0.000 0.442 158 L N -0.885 120.273 121.223 -0.109 0.000 2.046 158 L HA -0.276 4.065 4.340 0.000 0.000 0.208 158 L C 2.905 179.720 176.870 -0.093 0.000 1.077 158 L CA 1.707 56.454 54.840 -0.154 0.000 0.747 158 L CB -0.617 41.252 42.059 -0.318 0.000 0.896 158 L HN 0.495 nan 8.230 nan 0.000 0.432 159 Q N -0.548 119.206 119.800 -0.077 0.000 2.084 159 Q HA -0.251 4.090 4.340 0.000 0.000 0.202 159 Q C 2.125 178.107 176.000 -0.030 0.000 0.978 159 Q CA 1.504 57.278 55.803 -0.048 0.000 0.844 159 Q CB -0.049 28.668 28.738 -0.036 0.000 0.898 159 Q HN 0.294 nan 8.270 nan 0.000 0.426 160 E N 1.076 121.265 120.200 -0.018 0.000 2.047 160 E HA -0.139 4.211 4.350 0.000 0.000 0.191 160 E C 1.662 178.245 176.600 -0.027 0.000 0.987 160 E CA 1.109 57.503 56.400 -0.011 0.000 0.799 160 E CB -0.176 29.529 29.700 0.009 0.000 0.752 160 E HN 0.334 nan 8.360 nan 0.000 0.449 161 I N 0.300 120.845 120.570 -0.042 0.000 2.226 161 I HA -0.277 3.893 4.170 0.000 0.000 0.245 161 I C 2.487 178.579 176.117 -0.042 0.000 1.100 161 I CA 1.207 62.467 61.300 -0.066 0.000 1.374 161 I CB -0.284 37.661 38.000 -0.091 0.000 1.057 161 I HN 0.081 nan 8.210 nan 0.000 0.413 162 R N 1.158 121.637 120.500 -0.035 0.000 2.083 162 R HA -0.152 4.188 4.340 0.000 0.000 0.237 162 R C 2.131 178.427 176.300 -0.007 0.000 1.137 162 R CA 2.426 58.514 56.100 -0.020 0.000 0.951 162 R CB -1.269 29.014 30.300 -0.029 0.000 0.851 162 R HN 0.207 nan 8.270 nan 0.000 0.434 163 T N 1.510 116.058 114.554 -0.011 0.000 2.684 163 T HA -0.082 4.268 4.350 0.000 0.000 0.267 163 T C 1.742 176.442 174.700 0.001 0.000 1.036 163 T CA 1.686 63.783 62.100 -0.004 0.000 1.148 163 T CB -0.218 68.647 68.868 -0.006 0.000 0.863 163 T HN 0.161 nan 8.240 nan 0.000 0.436 164 L N 0.309 121.526 121.223 -0.010 0.000 2.093 164 L HA -0.017 4.324 4.340 0.000 0.000 0.208 164 L C 2.483 179.353 176.870 -0.001 0.000 1.085 164 L CA 1.035 55.867 54.840 -0.014 0.000 0.755 164 L CB -0.619 41.418 42.059 -0.037 0.000 0.904 164 L HN 0.268 nan 8.230 nan 0.000 0.435 165 L N -0.437 120.792 121.223 0.010 0.000 2.072 165 L HA -0.168 4.172 4.340 0.000 0.000 0.205 165 L C 2.276 179.223 176.870 0.129 0.000 1.079 165 L CA 0.965 55.840 54.840 0.059 0.000 0.752 165 L CB -0.551 41.553 42.059 0.075 0.000 0.906 165 L HN 0.312 nan 8.230 nan 0.000 0.436 166 N N -0.177 118.569 118.700 0.078 0.000 2.166 166 N HA -0.224 4.516 4.740 0.000 0.000 0.186 166 N C 1.821 177.374 175.510 0.073 0.000 1.019 166 N CA 0.970 54.063 53.050 0.072 0.000 0.856 166 N CB -0.205 38.303 38.487 0.035 0.000 0.993 166 N HN 0.232 nan 8.380 nan 0.000 0.426 167 Q N 0.707 120.541 119.800 0.056 0.000 2.119 167 Q HA -0.076 4.265 4.340 0.000 0.000 0.201 167 Q C 1.875 177.920 176.000 0.075 0.000 0.972 167 Q CA 1.392 57.224 55.803 0.048 0.000 0.847 167 Q CB -0.317 28.437 28.738 0.026 0.000 0.903 167 Q HN 0.219 nan 8.270 nan 0.000 0.433 168 Q N -0.698 119.161 119.800 0.099 0.000 2.124 168 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 168 Q C 1.843 178.030 176.000 0.311 0.000 0.977 168 Q CA 2.173 58.061 55.803 0.141 0.000 0.850 168 Q CB -0.570 28.175 28.738 0.011 0.000 0.901 168 Q HN 0.464 nan 8.270 nan 0.000 0.429 169 T N 0.434 115.190 114.554 0.336 0.000 2.684 169 T HA -0.124 4.227 4.350 0.000 0.000 0.267 169 T C 1.698 176.444 174.700 0.076 0.000 1.036 169 T CA 1.519 63.722 62.100 0.172 0.000 1.148 169 T CB -0.246 68.660 68.868 0.064 0.000 0.863 169 T HN 0.262 nan 8.240 nan 0.000 0.436 170 I N 0.912 121.524 120.570 0.069 0.000 2.163 170 I HA -0.174 3.996 4.170 0.000 0.000 0.240 170 I C 2.742 178.885 176.117 0.044 0.000 1.081 170 I CA 1.160 62.483 61.300 0.038 0.000 1.353 170 I CB -0.713 37.305 38.000 0.030 0.000 1.054 170 I HN 0.229 nan 8.210 nan 0.000 0.407 171 T N 0.110 114.701 114.554 0.061 0.000 2.737 171 T HA -0.198 4.152 4.350 0.000 0.000 0.269 171 T C 1.234 175.970 174.700 0.061 0.000 1.040 171 T CA 1.620 63.752 62.100 0.054 0.000 1.142 171 T CB -0.281 68.620 68.868 0.055 0.000 0.861 171 T HN 0.284 nan 8.240 nan 0.000 0.456 172 D N 0.076 120.535 120.400 0.099 0.000 2.339 172 D HA 0.242 4.882 4.640 0.000 0.000 0.217 172 D C 1.420 177.742 176.300 0.036 0.000 1.050 172 D CA 0.418 54.474 54.000 0.094 0.000 0.856 172 D CB -0.340 40.582 40.800 0.203 0.000 0.922 172 D HN 0.453 nan 8.370 nan 0.000 0.518 173 G N 1.736 110.546 108.800 0.017 0.000 2.273 173 G HA2 -0.331 3.630 3.960 0.000 0.000 0.280 173 G HA3 -0.331 3.630 3.960 0.000 0.000 0.280 173 G C 0.848 175.722 174.900 -0.043 0.000 1.047 173 G CA -0.161 44.933 45.100 -0.010 0.000 0.869 173 G HN 0.192 nan 8.290 nan 0.000 0.502 174 R N -0.689 119.763 120.500 -0.081 0.000 2.568 174 R HA 0.163 4.503 4.340 0.000 0.000 0.288 174 R C 2.022 178.228 176.300 -0.156 0.000 1.077 174 R CA 0.165 56.160 56.100 -0.176 0.000 1.102 174 R CB 0.150 30.201 30.300 -0.415 0.000 1.278 174 R HN 0.565 nan 8.270 nan 0.000 0.560 175 Q N 0.277 120.024 119.800 -0.088 0.000 2.197 175 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 175 Q C 1.914 177.874 176.000 -0.067 0.000 0.984 175 Q CA 2.052 57.815 55.803 -0.067 0.000 0.869 175 Q CB -0.170 28.545 28.738 -0.039 0.000 0.906 175 Q HN 0.325 nan 8.270 nan 0.000 0.426 176 A N -0.749 122.030 122.820 -0.068 0.000 2.119 176 A HA 0.082 4.402 4.320 0.000 0.000 0.217 176 A C 0.723 178.266 177.584 -0.068 0.000 1.153 176 A CA 0.556 52.559 52.037 -0.056 0.000 0.692 176 A CB 0.269 19.241 19.000 -0.048 0.000 0.799 176 A HN 0.279 nan 8.150 nan 0.000 0.458 177 L N -0.036 121.123 121.223 -0.107 0.000 2.420 177 L HA 0.376 4.716 4.340 0.000 0.000 0.260 177 L C -2.992 173.757 176.870 -0.202 0.000 1.508 177 L CA -1.694 53.075 54.840 -0.118 0.000 0.835 177 L CB 1.514 43.508 42.059 -0.108 0.000 1.018 177 L HN -0.148 nan 8.230 nan 0.000 0.520 178 P HA 0.066 nan 4.420 nan 0.000 0.266 178 P C -0.996 176.208 177.300 -0.159 0.000 1.195 178 P CA 0.275 63.261 63.100 -0.190 0.000 0.768 178 P CB 0.150 31.809 31.700 -0.069 0.000 0.838 179 Y N 0.956 121.278 120.300 0.037 0.000 2.597 179 Y HA 0.095 4.645 4.550 0.001 0.000 0.336 179 Y C 1.425 177.353 175.900 0.047 0.000 1.216 179 Y CA 0.824 58.957 58.100 0.055 0.000 1.463 179 Y CB 0.037 38.531 38.460 0.056 0.000 1.303 179 Y HN 0.335 nan 8.280 nan 0.000 0.576 180 Q N 1.716 121.652 119.800 0.226 0.000 2.359 180 Q HA 0.682 5.022 4.340 0.000 0.000 0.275 180 Q C -1.660 174.397 176.000 0.094 0.000 1.082 180 Q CA -1.394 54.494 55.803 0.142 0.000 0.849 180 Q CB 2.717 31.565 28.738 0.183 0.000 1.377 180 Q HN 0.528 nan 8.270 nan 0.000 0.452 181 L N 0.716 121.967 121.223 0.046 0.000 2.438 181 L HA 0.608 4.948 4.340 0.000 0.000 0.270 181 L C -1.104 175.772 176.870 0.010 0.000 0.972 181 L CA 0.102 54.943 54.840 0.002 0.000 0.831 181 L CB 2.086 44.132 42.059 -0.021 0.000 1.273 181 L HN 0.829 nan 8.230 nan 0.000 0.405 182 T N 2.600 117.164 114.554 0.016 0.000 2.812 182 T HA 0.842 5.192 4.350 0.000 0.000 0.294 182 T C -0.425 174.315 174.700 0.067 0.000 1.159 182 T CA -0.547 61.586 62.100 0.055 0.000 1.008 182 T CB 1.562 70.480 68.868 0.084 0.000 1.289 182 T HN 0.883 nan 8.240 nan 0.000 0.514 183 I N -2.084 118.553 120.570 0.111 0.000 2.994 183 I HA 0.885 5.056 4.170 0.000 0.000 0.306 183 I C -0.863 175.365 176.117 0.184 0.000 1.195 183 I CA -1.862 59.535 61.300 0.162 0.000 1.001 183 I CB 1.904 40.025 38.000 0.201 0.000 1.244 183 I HN 0.948 nan 8.210 nan 0.000 0.437 184 A N 2.770 125.719 122.820 0.215 0.000 2.260 184 A HA 0.806 5.127 4.320 0.000 0.000 0.308 184 A C 0.133 177.849 177.584 0.220 0.000 1.254 184 A CA -0.077 52.094 52.037 0.223 0.000 0.874 184 A CB 0.282 19.422 19.000 0.234 0.000 1.153 184 A HN 1.103 nan 8.150 nan 0.000 0.527 185 G N 0.744 109.685 108.800 0.235 0.000 2.441 185 G HA2 0.635 4.596 3.960 0.000 0.000 0.334 185 G HA3 0.635 4.596 3.960 0.000 0.000 0.334 185 G C 0.211 175.316 174.900 0.343 0.000 1.161 185 G CA -0.079 45.220 45.100 0.331 0.000 0.935 185 G HN 1.394 nan 8.290 nan 0.000 0.488 186 A N -0.470 122.577 122.820 0.378 0.000 2.531 186 A HA 0.492 4.812 4.320 0.000 0.000 0.236 186 A C 1.370 179.016 177.584 0.103 0.000 1.062 186 A CA 0.660 52.729 52.037 0.055 0.000 0.760 186 A CB 0.381 19.175 19.000 -0.342 0.000 0.995 186 A HN 1.495 nan 8.150 nan 0.000 0.501 187 G N 1.181 109.997 108.800 0.026 0.000 3.324 187 G HA2 0.473 4.433 3.960 0.000 0.000 0.251 187 G HA3 0.473 4.433 3.960 0.000 0.000 0.251 187 G C 0.419 175.331 174.900 0.019 0.000 1.072 187 G CA 0.608 45.715 45.100 0.011 0.000 0.787 187 G HN 1.260 nan 8.290 nan 0.000 0.537 188 G N -1.289 107.522 108.800 0.018 0.000 2.638 188 G HA2 0.537 4.498 3.960 0.000 0.000 0.302 188 G HA3 0.537 4.498 3.960 0.000 0.000 0.302 188 G C 0.763 175.609 174.900 -0.091 0.000 1.365 188 G CA 0.314 45.420 45.100 0.010 0.000 0.987 188 G HN 0.298 nan 8.290 nan 0.000 0.495 189 A N 1.173 123.877 122.820 -0.193 0.000 1.986 189 A HA 0.019 4.340 4.320 0.000 0.000 0.220 189 A C 1.915 179.211 177.584 -0.480 0.000 1.171 189 A CA 1.668 53.448 52.037 -0.429 0.000 0.640 189 A CB -0.551 18.130 19.000 -0.531 0.000 0.811 189 A HN 0.608 nan 8.150 nan 0.000 0.451 190 F N -1.325 118.499 119.950 -0.211 0.000 2.069 190 F HA -0.118 4.409 4.527 0.001 0.000 0.298 190 F C 2.051 177.606 175.800 -0.409 0.000 1.113 190 F CA 1.558 59.364 58.000 -0.324 0.000 1.214 190 F CB -0.912 37.847 39.000 -0.402 0.000 0.978 190 F HN 0.219 nan 8.300 nan 0.000 0.474 191 F N -0.765 119.107 119.950 -0.130 0.000 2.259 191 F HA -0.071 4.456 4.527 0.000 0.000 0.298 191 F C 2.181 177.654 175.800 -0.547 0.000 1.088 191 F CA 0.476 58.261 58.000 -0.358 0.000 1.358 191 F CB -0.940 37.656 39.000 -0.673 0.000 1.040 191 F HN -0.102 nan 8.300 nan 0.000 0.505 192 L N 0.454 121.446 121.223 -0.384 0.000 2.079 192 L HA -0.206 4.134 4.340 0.000 0.000 0.210 192 L C 2.571 179.029 176.870 -0.687 0.000 1.081 192 L CA 2.077 56.527 54.840 -0.649 0.000 0.752 192 L CB -1.207 40.562 42.059 -0.483 0.000 0.896 192 L HN 0.196 nan 8.230 nan 0.000 0.433 193 S N -0.981 114.418 115.700 -0.502 0.000 2.465 193 S HA -0.238 4.232 4.470 0.000 0.000 0.241 193 S C 2.043 176.470 174.600 -0.288 0.000 1.000 193 S CA 1.030 58.983 58.200 -0.412 0.000 0.964 193 S CB -0.679 62.304 63.200 -0.362 0.000 0.763 193 S HN 0.575 nan 8.310 nan 0.000 0.512 194 R N 0.323 120.661 120.500 -0.271 0.000 2.081 194 R HA -0.067 4.273 4.340 0.000 0.000 0.235 194 R C 1.795 178.064 176.300 -0.051 0.000 1.131 194 R CA 1.878 57.913 56.100 -0.109 0.000 0.960 194 R CB -0.367 29.946 30.300 0.023 0.000 0.856 194 R HN 0.901 nan 8.270 nan 0.000 0.436 195 Y N -4.857 115.407 120.300 -0.060 0.000 2.527 195 Y HA 0.228 4.778 4.550 0.000 0.000 0.247 195 Y C 1.429 177.322 175.900 -0.010 0.000 1.138 195 Y CA -1.232 56.843 58.100 -0.042 0.000 1.228 195 Y CB -0.668 37.764 38.460 -0.048 0.000 1.252 195 Y HN -0.116 nan 8.280 nan 0.000 0.531 196 Y N 2.900 122.939 120.300 -0.435 0.000 2.096 196 Y HA -0.368 4.182 4.550 0.000 0.000 0.278 196 Y C 2.705 178.507 175.900 -0.164 0.000 1.192 196 Y CA 2.534 60.424 58.100 -0.351 0.000 1.143 196 Y CB -0.588 37.605 38.460 -0.445 0.000 0.963 196 Y HN 0.368 nan 8.280 nan 0.000 0.505 197 S N -0.770 114.835 115.700 -0.158 0.000 2.440 197 S HA -0.177 4.294 4.470 0.000 0.000 0.238 197 S C 1.364 175.872 174.600 -0.154 0.000 1.010 197 S CA 1.470 59.536 58.200 -0.222 0.000 0.972 197 S CB -0.395 62.715 63.200 -0.151 0.000 0.774 197 S HN 0.573 nan 8.310 nan 0.000 0.501 198 K N 0.384 120.748 120.400 -0.060 0.000 2.593 198 K HA 0.435 4.755 4.320 0.000 0.000 0.208 198 K C 0.906 177.522 176.600 0.028 0.000 1.051 198 K CA -0.205 56.080 56.287 -0.004 0.000 1.111 198 K CB 0.134 32.660 32.500 0.043 0.000 0.849 198 K HN 0.249 nan 8.250 nan 0.000 0.479 199 L N 0.697 121.908 121.223 -0.021 0.000 2.042 199 L HA -0.268 4.073 4.340 0.000 0.000 0.210 199 L C 2.433 179.326 176.870 0.039 0.000 1.076 199 L CA 1.584 56.452 54.840 0.046 0.000 0.749 199 L CB -0.391 41.636 42.059 -0.054 0.000 0.893 199 L HN 0.362 nan 8.230 nan 0.000 0.432 200 A N -0.620 122.199 122.820 -0.002 0.000 1.908 200 A HA -0.280 4.040 4.320 0.000 0.000 0.218 200 A C 2.138 179.727 177.584 0.010 0.000 1.181 200 A CA 1.768 53.812 52.037 0.011 0.000 0.627 200 A CB -0.474 18.529 19.000 0.004 0.000 0.818 200 A HN 0.527 nan 8.150 nan 0.000 0.445 201 Q N -0.795 119.008 119.800 0.006 0.000 2.167 201 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 201 Q C 1.989 177.974 176.000 -0.024 0.000 0.970 201 Q CA 1.229 57.028 55.803 -0.006 0.000 0.855 201 Q CB -0.245 28.492 28.738 -0.001 0.000 0.911 201 Q HN 0.744 nan 8.270 nan 0.000 0.438 202 I N -0.184 120.383 120.570 -0.006 0.000 2.252 202 I HA -0.226 3.944 4.170 0.000 0.000 0.245 202 I C 1.984 178.075 176.117 -0.044 0.000 1.102 202 I CA 0.866 62.139 61.300 -0.045 0.000 1.385 202 I CB -0.013 38.011 38.000 0.041 0.000 1.064 202 I HN 0.020 nan 8.210 nan 0.000 0.414 203 V N 0.741 120.663 119.914 0.012 0.000 2.871 203 V HA -0.117 4.003 4.120 0.000 0.000 0.256 203 V C 2.602 178.689 176.094 -0.012 0.000 1.082 203 V CA 1.288 63.599 62.300 0.019 0.000 1.105 203 V CB -0.709 31.154 31.823 0.067 0.000 0.713 203 V HN 0.435 nan 8.190 nan 0.000 0.473 204 A N 1.587 124.396 122.820 -0.019 0.000 1.892 204 A HA -0.155 4.166 4.320 0.000 0.000 0.218 204 A C 0.687 178.246 177.584 -0.042 0.000 1.188 204 A CA 2.303 54.324 52.037 -0.027 0.000 0.631 204 A CB -1.806 17.180 19.000 -0.023 0.000 0.822 204 A HN 0.602 nan 8.150 nan 0.000 0.447 205 P HA 0.158 nan 4.420 nan 0.000 0.245 205 P C 0.014 177.277 177.300 -0.062 0.000 1.212 205 P CA 0.386 63.450 63.100 -0.059 0.000 0.774 205 P CB -0.085 31.570 31.700 -0.074 0.000 0.999 206 L N -0.046 121.140 121.223 -0.062 0.000 2.360 206 L HA 0.304 4.645 4.340 0.000 0.000 0.271 206 L C 1.408 178.207 176.870 -0.118 0.000 1.057 206 L CA -0.616 54.186 54.840 -0.064 0.000 0.803 206 L CB 0.820 42.861 42.059 -0.030 0.000 1.207 206 L HN -0.269 nan 8.230 nan 0.000 0.445 207 D N 0.265 120.567 120.400 -0.163 0.000 2.183 207 D HA 0.006 4.646 4.640 0.000 0.000 0.205 207 D C -0.563 175.300 176.300 -0.729 0.000 0.962 207 D CA 1.632 55.385 54.000 -0.412 0.000 0.849 207 D CB 0.424 41.020 40.800 -0.339 0.000 0.978 207 D HN 0.302 nan 8.370 nan 0.000 0.488 208 Y N -0.835 119.456 120.300 -0.015 0.000 2.581 208 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 208 Y C -0.706 175.195 175.900 0.002 0.000 1.108 208 Y CA -0.959 57.130 58.100 -0.019 0.000 1.033 208 Y CB 1.959 40.381 38.460 -0.064 0.000 1.318 208 Y HN -0.296 nan 8.280 nan 0.000 0.459 209 I N 3.145 123.831 120.570 0.194 0.000 2.382 209 I HA 0.469 4.640 4.170 0.000 0.000 0.286 209 I C -1.305 174.888 176.117 0.127 0.000 1.002 209 I CA -0.620 60.769 61.300 0.149 0.000 1.135 209 I CB 0.570 38.657 38.000 0.146 0.000 1.288 209 I HN 0.585 nan 8.210 nan 0.000 0.448 210 N N 8.834 127.613 118.700 0.130 0.000 2.462 210 N HA 0.337 5.078 4.740 0.000 0.000 0.242 210 N C -0.759 174.824 175.510 0.121 0.000 1.010 210 N CA -0.260 52.859 53.050 0.115 0.000 0.939 210 N CB 1.556 40.125 38.487 0.136 0.000 1.127 210 N HN 0.573 nan 8.380 nan 0.000 0.509 211 L N 2.063 123.326 121.223 0.067 0.000 2.360 211 L HA 0.262 4.602 4.340 0.000 0.000 0.276 211 L C 1.097 177.980 176.870 0.021 0.000 1.121 211 L CA -0.015 54.843 54.840 0.030 0.000 0.845 211 L CB 0.382 42.407 42.059 -0.056 0.000 1.143 211 L HN 0.344 nan 8.230 nan 0.000 0.452 212 M N 3.206 122.764 119.600 -0.070 0.000 3.586 212 M HA 0.053 4.533 4.480 0.000 0.000 0.225 212 M C 0.403 176.359 176.300 -0.573 0.000 1.428 212 M CA -0.167 54.863 55.300 -0.449 0.000 1.613 212 M CB -0.408 31.945 32.600 -0.412 0.000 1.063 212 M HN 0.560 nan 8.290 nan 0.000 0.593 213 T N -0.074 114.333 114.554 -0.246 0.000 4.508 213 T HA 0.247 4.597 4.350 0.000 0.000 0.232 213 T C -0.486 174.259 174.700 0.075 0.000 1.027 213 T CA -0.187 61.876 62.100 -0.062 0.000 0.999 213 T CB -1.171 67.724 68.868 0.045 0.000 1.402 213 T HN 0.537 nan 8.240 nan 0.000 1.003 214 Y N -3.053 117.315 120.300 0.113 0.000 2.871 214 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 214 Y C -0.315 175.683 175.900 0.164 0.000 1.378 214 Y CA -1.774 56.397 58.100 0.118 0.000 1.079 214 Y CB -0.020 38.503 38.460 0.105 0.000 1.441 214 Y HN 0.086 nan 8.280 nan 0.000 0.446 215 D N 0.131 120.790 120.400 0.433 0.000 2.911 215 D HA -0.163 4.477 4.640 0.000 0.000 0.227 215 D C 0.428 176.949 176.300 0.368 0.000 1.164 215 D CA 1.210 55.467 54.000 0.428 0.000 0.782 215 D CB -0.888 40.157 40.800 0.408 0.000 1.094 215 D HN 0.712 nan 8.370 nan 0.000 0.425 216 L N -1.533 119.833 121.223 0.239 0.000 2.599 216 L HA 0.285 4.625 4.340 0.000 0.000 0.230 216 L C 1.178 178.123 176.870 0.125 0.000 1.141 216 L CA 0.680 55.608 54.840 0.146 0.000 0.877 216 L CB 0.018 42.112 42.059 0.059 0.000 1.009 216 L HN 0.179 nan 8.230 nan 0.000 0.447 217 A N -0.650 122.264 122.820 0.157 0.000 2.515 217 A HA 0.864 5.184 4.320 0.000 0.000 0.296 217 A C -0.339 177.138 177.584 -0.179 0.000 1.094 217 A CA 0.016 52.090 52.037 0.062 0.000 0.718 217 A CB 1.770 20.854 19.000 0.140 0.000 1.307 217 A HN 0.093 nan 8.150 nan 0.000 0.408 218 G N -0.498 107.976 108.800 -0.543 0.000 2.441 218 G HA2 0.562 4.523 3.960 0.000 0.000 0.294 218 G HA3 0.562 4.523 3.960 0.000 0.000 0.294 218 G C -2.669 171.660 174.900 -0.953 0.000 1.393 218 G CA 0.014 44.356 45.100 -1.263 0.000 0.796 218 G HN 0.411 nan 8.290 nan 0.000 0.494 219 P HA -0.073 nan 4.420 nan 0.000 0.220 219 P C 1.436 178.765 177.300 0.048 0.000 1.148 219 P CA 1.679 64.628 63.100 -0.251 0.000 0.803 219 P CB -0.072 31.569 31.700 -0.099 0.000 0.782 220 W N 0.194 121.584 121.300 0.149 0.000 2.611 220 W HA 0.162 4.822 4.660 0.000 0.000 0.251 220 W C 0.262 176.878 176.519 0.162 0.000 1.265 220 W CA -0.060 57.361 57.345 0.127 0.000 1.295 220 W CB -1.075 28.423 29.460 0.062 0.000 1.129 220 W HN -0.207 nan 8.180 nan 0.000 0.630 221 E N 1.020 121.206 120.200 -0.024 0.000 2.191 221 E HA 0.231 4.582 4.350 0.000 0.000 0.278 221 E C 1.248 178.001 176.600 0.255 0.000 0.972 221 E CA 0.215 56.697 56.400 0.137 0.000 0.804 221 E CB 1.607 31.362 29.700 0.090 0.000 1.110 221 E HN 0.180 nan 8.360 nan 0.000 0.394 222 K N 1.822 122.314 120.400 0.154 0.000 2.288 222 K HA 0.042 4.362 4.320 0.000 0.000 0.201 222 K C 0.880 177.527 176.600 0.078 0.000 1.048 222 K CA 0.821 57.147 56.287 0.064 0.000 0.956 222 K CB -0.033 32.459 32.500 -0.013 0.000 0.746 222 K HN 0.251 nan 8.250 nan 0.000 0.461 223 V N 2.432 122.393 119.914 0.079 0.000 2.459 223 V HA 0.296 4.417 4.120 0.000 0.000 0.295 223 V C 0.394 176.434 176.094 -0.089 0.000 1.029 223 V CA -0.687 61.614 62.300 0.002 0.000 0.874 223 V CB 1.262 33.049 31.823 -0.059 0.000 0.985 223 V HN 0.525 nan 8.190 nan 0.000 0.438 224 T N 1.919 116.290 114.554 -0.305 0.000 2.930 224 T HA 0.430 4.780 4.350 0.000 0.000 0.306 224 T C -0.214 174.129 174.700 -0.596 0.000 1.045 224 T CA -0.179 61.419 62.100 -0.836 0.000 1.134 224 T CB 0.915 69.019 68.868 -1.274 0.000 0.961 224 T HN 0.726 nan 8.240 nan 0.000 0.545 225 N N -0.600 117.794 118.700 -0.509 0.000 3.046 225 N HA 0.186 4.926 4.740 0.000 0.000 0.243 225 N C -1.650 173.824 175.510 -0.059 0.000 1.452 225 N CA -0.729 52.212 53.050 -0.182 0.000 0.882 225 N CB 1.098 39.626 38.487 0.068 0.000 1.425 225 N HN 0.696 nan 8.380 nan 0.000 0.517 226 H N 1.278 120.444 119.070 0.160 0.000 2.886 226 H HA 0.055 4.612 4.556 0.001 0.000 0.329 226 H C 0.466 175.868 175.328 0.123 0.000 1.044 226 H CA 0.460 56.590 56.048 0.138 0.000 1.456 226 H CB 1.103 30.893 29.762 0.046 0.000 1.464 226 H HN 0.574 nan 8.280 nan 0.000 0.573 227 Q N 1.981 121.913 119.800 0.221 0.000 2.432 227 Q HA 0.187 4.527 4.340 0.000 0.000 0.205 227 Q C 0.451 176.560 176.000 0.181 0.000 0.945 227 Q CA 0.861 56.784 55.803 0.199 0.000 0.924 227 Q CB 0.728 29.595 28.738 0.214 0.000 1.016 227 Q HN 0.501 nan 8.270 nan 0.000 0.503 228 A N 0.487 123.399 122.820 0.153 0.000 3.106 228 A HA 0.676 4.996 4.320 0.000 0.000 0.227 228 A C -0.054 177.548 177.584 0.030 0.000 0.920 228 A CA -0.249 51.857 52.037 0.115 0.000 1.088 228 A CB 0.163 19.258 19.000 0.158 0.000 1.233 228 A HN 0.364 nan 8.150 nan 0.000 0.503 229 A N 0.074 122.907 122.820 0.022 0.000 2.546 229 A HA 0.370 4.691 4.320 0.000 0.000 0.243 229 A C 1.216 178.705 177.584 -0.158 0.000 1.063 229 A CA 0.271 52.256 52.037 -0.086 0.000 0.757 229 A CB 0.052 19.030 19.000 -0.036 0.000 0.991 229 A HN 1.355 nan 8.150 nan 0.000 0.503 230 L N 3.111 124.164 121.223 -0.282 0.000 2.023 230 L HA 0.222 4.563 4.340 0.000 0.000 0.205 230 L C 0.165 176.619 176.870 -0.693 0.000 1.073 230 L CA 1.785 56.293 54.840 -0.553 0.000 0.745 230 L CB -0.518 41.130 42.059 -0.684 0.000 0.900 230 L HN 0.599 nan 8.230 nan 0.000 0.435 231 F N -1.178 118.706 119.950 -0.109 0.000 2.618 231 F HA 0.656 5.183 4.527 0.000 0.000 0.332 231 F C 0.916 176.688 175.800 -0.047 0.000 1.061 231 F CA -0.889 57.080 58.000 -0.052 0.000 0.974 231 F CB 0.528 39.506 39.000 -0.037 0.000 1.310 231 F HN -0.102 nan 8.300 nan 0.000 0.491 232 G N -0.257 108.673 108.800 0.216 0.000 2.448 232 G HA2 0.406 4.367 3.960 0.000 0.000 0.285 232 G HA3 0.406 4.367 3.960 0.000 0.000 0.285 232 G C -1.678 173.252 174.900 0.050 0.000 1.176 232 G CA -0.222 44.937 45.100 0.098 0.000 0.852 232 G HN 0.493 nan 8.290 nan 0.000 0.530 233 D N 0.723 121.125 120.400 0.005 0.000 2.381 233 D HA 0.451 5.091 4.640 0.000 0.000 0.235 233 D C 1.145 177.393 176.300 -0.087 0.000 1.068 233 D CA -0.210 53.780 54.000 -0.016 0.000 0.832 233 D CB 1.562 42.391 40.800 0.048 0.000 1.101 233 D HN 0.302 nan 8.370 nan 0.000 0.515 234 A N 3.459 126.242 122.820 -0.062 0.000 2.076 234 A HA -0.027 4.293 4.320 0.000 0.000 0.220 234 A C 1.869 179.368 177.584 -0.142 0.000 1.160 234 A CA 1.770 53.757 52.037 -0.083 0.000 0.653 234 A CB -0.283 18.688 19.000 -0.048 0.000 0.801 234 A HN 0.596 nan 8.150 nan 0.000 0.455 235 A N -0.614 122.110 122.820 -0.159 0.000 2.123 235 A HA 0.446 4.766 4.320 0.000 0.000 0.214 235 A C 1.450 178.656 177.584 -0.630 0.000 1.152 235 A CA 0.849 52.762 52.037 -0.207 0.000 0.728 235 A CB -0.653 18.346 19.000 -0.003 0.000 0.814 235 A HN 0.668 nan 8.150 nan 0.000 0.464 236 G N 0.150 108.401 108.800 -0.915 0.000 2.557 236 G HA2 0.486 4.447 3.960 0.000 0.000 0.292 236 G HA3 0.486 4.447 3.960 0.000 0.000 0.292 236 G C -2.415 172.096 174.900 -0.649 0.000 1.237 236 G CA -1.300 42.911 45.100 -1.481 0.000 0.978 236 G HN 0.185 nan 8.290 nan 0.000 0.498 237 P HA 0.228 nan 4.420 nan 0.000 0.272 237 P C -0.120 177.017 177.300 -0.272 0.000 1.230 237 P CA 0.035 62.933 63.100 -0.336 0.000 0.788 237 P CB 1.109 32.628 31.700 -0.303 0.000 0.949 238 T N -1.662 112.679 114.554 -0.355 0.000 2.930 238 T HA 0.750 5.100 4.350 0.000 0.000 0.290 238 T C -0.695 173.735 174.700 -0.450 0.000 1.052 238 T CA -0.532 61.432 62.100 -0.226 0.000 1.017 238 T CB 0.959 69.755 68.868 -0.121 0.000 1.137 238 T HN 0.184 nan 8.240 nan 0.000 0.511 239 F N -0.459 119.415 119.950 -0.127 0.000 2.620 239 F HA 0.530 5.057 4.527 0.000 0.000 0.320 239 F C -0.448 175.517 175.800 0.275 0.000 1.069 239 F CA -1.522 56.522 58.000 0.073 0.000 0.953 239 F CB 1.304 40.339 39.000 0.057 0.000 1.322 239 F HN 0.733 nan 8.300 nan 0.000 0.479 240 Y N 2.220 122.781 120.300 0.435 0.000 2.511 240 Y HA 0.131 4.681 4.550 0.001 0.000 0.332 240 Y C 0.327 176.380 175.900 0.254 0.000 1.177 240 Y CA -0.330 57.955 58.100 0.309 0.000 1.422 240 Y CB 0.302 38.948 38.460 0.311 0.000 1.271 240 Y HN 0.464 nan 8.280 nan 0.000 0.550 241 N N 5.167 123.918 118.700 0.084 0.000 2.602 241 N HA 0.158 4.898 4.740 0.000 0.000 0.238 241 N C 0.464 175.848 175.510 -0.209 0.000 1.084 241 N CA 0.561 53.520 53.050 -0.152 0.000 0.952 241 N CB 0.801 39.078 38.487 -0.349 0.000 1.244 241 N HN 0.893 nan 8.380 nan 0.000 0.512 242 A N 4.102 126.804 122.820 -0.197 0.000 2.076 242 A HA -0.113 4.207 4.320 0.000 0.000 0.220 242 A C 2.041 179.371 177.584 -0.423 0.000 1.160 242 A CA 0.892 52.831 52.037 -0.163 0.000 0.653 242 A CB -0.324 18.501 19.000 -0.291 0.000 0.801 242 A HN 0.736 nan 8.150 nan 0.000 0.455 243 L N -1.170 119.585 121.223 -0.780 0.000 2.265 243 L HA -0.167 4.173 4.340 0.000 0.000 0.215 243 L C 2.522 178.691 176.870 -1.168 0.000 1.117 243 L CA 0.962 55.086 54.840 -1.194 0.000 0.782 243 L CB -0.499 40.408 42.059 -1.920 0.000 0.914 243 L HN 0.367 nan 8.230 nan 0.000 0.441 244 R N 0.046 120.082 120.500 -0.772 0.000 2.241 244 R HA -0.105 4.235 4.340 0.000 0.000 0.224 244 R C 1.260 177.464 176.300 -0.159 0.000 1.101 244 R CA 0.685 56.613 56.100 -0.286 0.000 0.995 244 R CB -0.015 30.197 30.300 -0.147 0.000 0.870 244 R HN 0.361 nan 8.270 nan 0.000 0.463 245 E N -0.197 119.893 120.200 -0.184 0.000 2.498 245 E HA 0.163 4.513 4.350 0.000 0.000 0.203 245 E C 0.062 176.579 176.600 -0.137 0.000 1.013 245 E CA -0.047 56.299 56.400 -0.090 0.000 0.927 245 E CB 0.764 30.454 29.700 -0.017 0.000 1.012 245 E HN 0.197 nan 8.360 nan 0.000 0.482 246 A N 1.842 124.522 122.820 -0.233 0.000 2.386 246 A HA 0.125 4.445 4.320 0.000 0.000 0.248 246 A C 0.511 177.992 177.584 -0.170 0.000 1.082 246 A CA -0.360 51.554 52.037 -0.206 0.000 0.789 246 A CB 0.078 18.933 19.000 -0.241 0.000 1.025 246 A HN -0.002 nan 8.150 nan 0.000 0.490 247 N N 1.479 120.100 118.700 -0.132 0.000 2.819 247 N HA 0.210 4.950 4.740 0.000 0.000 0.284 247 N C 0.211 175.620 175.510 -0.168 0.000 1.196 247 N CA 0.179 53.163 53.050 -0.110 0.000 1.114 247 N CB -0.519 37.930 38.487 -0.063 0.000 1.437 247 N HN 0.585 nan 8.380 nan 0.000 0.518 248 L N 0.697 121.757 121.223 -0.272 0.000 2.470 248 L HA 0.331 4.671 4.340 0.000 0.000 0.219 248 L C 1.427 178.127 176.870 -0.283 0.000 1.071 248 L CA 0.311 54.854 54.840 -0.495 0.000 0.850 248 L CB -0.015 41.324 42.059 -1.200 0.000 1.040 248 L HN 0.569 nan 8.230 nan 0.000 0.475 249 G N -0.700 108.052 108.800 -0.081 0.000 2.182 249 G HA2 -0.230 3.731 3.960 0.000 0.000 0.248 249 G HA3 -0.230 3.731 3.960 0.000 0.000 0.248 249 G C -0.394 174.696 174.900 0.317 0.000 1.042 249 G CA -0.343 44.821 45.100 0.105 0.000 0.775 249 G HN 0.090 nan 8.290 nan 0.000 0.501 250 W N 0.838 122.181 121.300 0.073 0.000 2.436 250 W HA 0.740 5.400 4.660 0.001 0.000 0.347 250 W C 1.097 177.666 176.519 0.082 0.000 1.136 250 W CA -0.981 56.401 57.345 0.062 0.000 1.286 250 W CB 0.900 30.391 29.460 0.052 0.000 1.253 250 W HN 0.553 nan 8.180 nan 0.000 0.617 251 S N 0.164 116.045 115.700 0.301 0.000 2.624 251 S HA 0.033 4.503 4.470 0.000 0.000 0.263 251 S C 0.665 175.435 174.600 0.284 0.000 1.287 251 S CA -0.433 57.924 58.200 0.262 0.000 0.990 251 S CB 0.817 64.147 63.200 0.218 0.000 0.950 251 S HN 0.604 nan 8.310 nan 0.000 0.561 252 W N 1.344 122.722 121.300 0.130 0.000 2.321 252 W HA -0.128 4.532 4.660 0.000 0.000 0.306 252 W C 2.100 178.672 176.519 0.089 0.000 1.217 252 W CA 1.936 59.347 57.345 0.111 0.000 1.257 252 W CB -0.170 29.343 29.460 0.088 0.000 1.145 252 W HN 0.801 nan 8.180 nan 0.000 0.509 253 E N 0.261 120.700 120.200 0.398 0.000 2.077 253 E HA -0.223 4.127 4.350 0.000 0.000 0.193 253 E C 1.868 178.444 176.600 -0.039 0.000 0.989 253 E CA 1.855 58.382 56.400 0.210 0.000 0.800 253 E CB -0.587 29.253 29.700 0.235 0.000 0.746 253 E HN 0.567 nan 8.360 nan 0.000 0.452 254 E N 0.645 120.832 120.200 -0.021 0.000 2.077 254 E HA -0.124 4.226 4.350 0.000 0.000 0.193 254 E C 2.348 178.880 176.600 -0.113 0.000 0.989 254 E CA 0.644 56.955 56.400 -0.148 0.000 0.800 254 E CB -0.098 29.476 29.700 -0.210 0.000 0.746 254 E HN 0.170 nan 8.360 nan 0.000 0.452 255 L N 0.552 121.796 121.223 0.035 0.000 2.046 255 L HA -0.170 4.170 4.340 0.000 0.000 0.208 255 L C 2.570 179.340 176.870 -0.166 0.000 1.077 255 L CA 1.219 56.119 54.840 0.099 0.000 0.747 255 L CB -0.546 41.584 42.059 0.119 0.000 0.896 255 L HN 0.159 nan 8.230 nan 0.000 0.432 256 T N -0.937 113.372 114.554 -0.409 0.000 2.746 256 T HA -0.224 4.126 4.350 0.000 0.000 0.267 256 T C 2.031 176.540 174.700 -0.319 0.000 1.039 256 T CA 1.292 63.096 62.100 -0.494 0.000 1.142 256 T CB -0.192 68.143 68.868 -0.889 0.000 0.866 256 T HN 0.249 nan 8.240 nan 0.000 0.444 257 R N 0.673 121.000 120.500 -0.288 0.000 2.092 257 R HA 0.029 4.370 4.340 0.000 0.000 0.231 257 R C 2.473 178.582 176.300 -0.318 0.000 1.119 257 R CA 1.291 57.239 56.100 -0.253 0.000 0.970 257 R CB -0.294 29.873 30.300 -0.220 0.000 0.864 257 R HN 0.372 nan 8.270 nan 0.000 0.440 258 A N -0.073 122.470 122.820 -0.462 0.000 1.975 258 A HA 0.035 4.355 4.320 0.000 0.000 0.215 258 A C 0.232 177.406 177.584 -0.682 0.000 1.170 258 A CA 0.546 52.174 52.037 -0.681 0.000 0.656 258 A CB 0.209 18.583 19.000 -1.044 0.000 0.821 258 A HN 0.259 nan 8.150 nan 0.000 0.449 259 F N 0.010 119.917 119.950 -0.071 0.000 2.449 259 F HA 0.379 4.906 4.527 0.001 0.000 0.329 259 F C -2.793 172.873 175.800 -0.224 0.000 1.245 259 F CA -3.697 54.216 58.000 -0.144 0.000 1.193 259 F CB 0.138 39.029 39.000 -0.182 0.000 1.425 259 F HN -0.087 nan 8.300 nan 0.000 0.544 260 P HA 0.039 nan 4.420 nan 0.000 0.264 260 P C -0.026 177.253 177.300 -0.036 0.000 1.183 260 P CA 0.410 63.434 63.100 -0.127 0.000 0.763 260 P CB 0.900 32.483 31.700 -0.196 0.000 0.807 261 S N 2.264 117.947 115.700 -0.028 0.000 2.566 261 S HA 0.566 5.036 4.470 0.000 0.000 0.273 261 S C -2.716 171.889 174.600 0.008 0.000 1.157 261 S CA -1.204 57.005 58.200 0.016 0.000 0.938 261 S CB 0.602 63.721 63.200 -0.134 0.000 1.087 261 S HN 0.262 nan 8.310 nan 0.000 0.474 262 P HA 0.508 nan 4.420 nan 0.000 0.274 262 P C -0.935 176.519 177.300 0.256 0.000 1.237 262 P CA -0.308 62.888 63.100 0.160 0.000 0.793 262 P CB 0.294 32.040 31.700 0.076 0.000 0.977 263 F N -1.941 118.063 119.950 0.089 0.000 2.664 263 F HA 0.634 5.161 4.527 0.000 0.000 0.329 263 F C -0.678 175.233 175.800 0.185 0.000 1.090 263 F CA -1.568 56.503 58.000 0.119 0.000 0.978 263 F CB 0.490 39.594 39.000 0.174 0.000 1.378 263 F HN 0.117 nan 8.300 nan 0.000 0.495 264 S N 1.915 117.572 115.700 -0.072 0.000 2.465 264 S HA 0.407 4.877 4.470 0.000 0.000 0.279 264 S C -0.594 173.809 174.600 -0.328 0.000 1.201 264 S CA -0.419 57.693 58.200 -0.147 0.000 1.053 264 S CB 0.646 63.867 63.200 0.035 0.000 0.953 264 S HN 0.636 nan 8.310 nan 0.000 0.488 265 L N 6.135 127.098 121.223 -0.433 0.000 2.433 265 L HA 0.320 4.660 4.340 0.000 0.000 0.284 265 L C 0.528 177.341 176.870 -0.095 0.000 1.120 265 L CA 0.664 55.272 54.840 -0.386 0.000 0.879 265 L CB -0.749 40.977 42.059 -0.555 0.000 1.232 265 L HN 0.804 nan 8.230 nan 0.000 0.454 266 T N 0.188 114.749 114.554 0.012 0.000 2.838 266 T HA 0.423 4.774 4.350 0.000 0.000 0.292 266 T C 0.990 175.685 174.700 -0.007 0.000 1.113 266 T CA -0.430 61.674 62.100 0.007 0.000 1.008 266 T CB 0.947 69.829 68.868 0.024 0.000 1.259 266 T HN -0.019 nan 8.240 nan 0.000 0.520 267 V N 0.781 120.646 119.914 -0.082 0.000 2.358 267 V HA -0.070 4.050 4.120 0.000 0.000 0.246 267 V C 2.520 178.541 176.094 -0.121 0.000 1.047 267 V CA 2.463 64.703 62.300 -0.100 0.000 1.035 267 V CB -1.015 30.708 31.823 -0.167 0.000 0.658 267 V HN 1.098 nan 8.190 nan 0.000 0.452 268 D N 0.512 120.772 120.400 -0.232 0.000 2.144 268 D HA -0.160 4.480 4.640 0.000 0.000 0.199 268 D C 2.071 178.449 176.300 0.130 0.000 0.984 268 D CA 1.505 55.458 54.000 -0.079 0.000 0.834 268 D CB -0.117 40.669 40.800 -0.024 0.000 0.955 268 D HN 0.367 nan 8.370 nan 0.000 0.465 269 A N 0.539 123.424 122.820 0.109 0.000 1.877 269 A HA 0.039 4.359 4.320 0.000 0.000 0.216 269 A C 2.435 179.904 177.584 -0.190 0.000 1.186 269 A CA 2.199 54.216 52.037 -0.033 0.000 0.620 269 A CB -1.214 17.920 19.000 0.222 0.000 0.822 269 A HN 0.359 nan 8.150 nan 0.000 0.443 270 A N -0.602 122.207 122.820 -0.018 0.000 1.877 270 A HA -0.008 4.312 4.320 0.000 0.000 0.216 270 A C 2.250 179.944 177.584 0.183 0.000 1.186 270 A CA 1.841 53.913 52.037 0.059 0.000 0.620 270 A CB -0.997 18.049 19.000 0.076 0.000 0.822 270 A HN 0.396 nan 8.150 nan 0.000 0.443 271 V N 0.084 120.082 119.914 0.140 0.000 2.295 271 V HA -0.266 3.854 4.120 0.000 0.000 0.246 271 V C 2.742 178.968 176.094 0.221 0.000 1.049 271 V CA 2.081 64.496 62.300 0.192 0.000 1.024 271 V CB -0.763 31.244 31.823 0.308 0.000 0.648 271 V HN 0.545 nan 8.190 nan 0.000 0.447 272 Q N -0.297 119.613 119.800 0.184 0.000 2.170 272 Q HA -0.220 4.120 4.340 0.000 0.000 0.203 272 Q C 2.242 178.319 176.000 0.128 0.000 0.976 272 Q CA 1.548 57.462 55.803 0.185 0.000 0.858 272 Q CB -0.398 28.507 28.738 0.279 0.000 0.907 272 Q HN 0.714 nan 8.270 nan 0.000 0.433 273 Q N -0.669 119.110 119.800 -0.035 0.000 2.124 273 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 273 Q C 1.809 177.962 176.000 0.256 0.000 0.977 273 Q CA 1.278 57.090 55.803 0.015 0.000 0.850 273 Q CB -0.131 28.453 28.738 -0.257 0.000 0.901 273 Q HN 0.547 nan 8.270 nan 0.000 0.429 274 H N -0.089 119.088 119.070 0.179 0.000 2.363 274 H HA -0.028 4.528 4.556 0.000 0.000 0.301 274 H C 1.800 177.220 175.328 0.154 0.000 1.074 274 H CA 1.116 57.283 56.048 0.198 0.000 1.354 274 H CB 0.036 29.889 29.762 0.153 0.000 1.397 274 H HN 0.114 nan 8.280 nan 0.000 0.516 275 L N -0.356 121.024 121.223 0.262 0.000 2.201 275 L HA -0.137 4.204 4.340 0.000 0.000 0.212 275 L C 2.106 179.070 176.870 0.157 0.000 1.105 275 L CA 0.727 55.674 54.840 0.179 0.000 0.775 275 L CB -0.314 41.838 42.059 0.155 0.000 0.913 275 L HN 0.360 nan 8.230 nan 0.000 0.440 276 M N -1.114 118.603 119.600 0.196 0.000 2.213 276 M HA -0.121 4.359 4.480 0.000 0.000 0.263 276 M C 0.580 176.980 176.300 0.167 0.000 1.062 276 M CA 1.087 56.501 55.300 0.190 0.000 1.105 276 M CB -0.120 32.651 32.600 0.285 0.000 1.385 276 M HN 0.162 nan 8.290 nan 0.000 0.417 277 M N 1.216 120.899 119.600 0.139 0.000 2.162 277 M HA 0.124 4.604 4.480 0.000 0.000 0.356 277 M C 0.085 176.418 176.300 0.054 0.000 1.303 277 M CA 0.019 55.353 55.300 0.058 0.000 1.116 277 M CB 0.201 32.726 32.600 -0.126 0.000 1.632 277 M HN 0.084 nan 8.290 nan 0.000 0.469 278 E N 1.098 121.333 120.200 0.059 0.000 2.414 278 E HA 0.255 4.606 4.350 0.000 0.000 0.263 278 E C 1.035 177.655 176.600 0.034 0.000 1.000 278 E CA 1.095 57.523 56.400 0.046 0.000 0.914 278 E CB 0.393 30.123 29.700 0.050 0.000 0.948 278 E HN 0.906 nan 8.360 nan 0.000 0.444 279 G N 2.594 111.413 108.800 0.031 0.000 2.157 279 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 279 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 279 G C -0.095 174.825 174.900 0.032 0.000 0.979 279 G CA 0.110 45.226 45.100 0.026 0.000 0.650 279 G HN 0.489 nan 8.290 nan 0.000 0.529 280 V N 3.447 123.390 119.914 0.047 0.000 2.294 280 V HA 0.451 4.571 4.120 0.000 0.000 0.272 280 V C -1.289 174.847 176.094 0.069 0.000 1.027 280 V CA -1.317 61.025 62.300 0.069 0.000 0.823 280 V CB 1.380 33.266 31.823 0.104 0.000 1.030 280 V HN 0.301 nan 8.190 nan 0.000 0.457 281 P HA 0.179 nan 4.420 nan 0.000 0.280 281 P C 0.983 178.317 177.300 0.058 0.000 1.244 281 P CA -0.161 62.965 63.100 0.044 0.000 0.784 281 P CB 1.597 33.311 31.700 0.023 0.000 0.913 282 S N 2.751 118.484 115.700 0.055 0.000 2.383 282 S HA -0.198 4.273 4.470 0.000 0.000 0.229 282 S C 1.940 176.578 174.600 0.063 0.000 1.030 282 S CA 1.045 59.281 58.200 0.060 0.000 1.002 282 S CB -1.306 61.919 63.200 0.041 0.000 0.829 282 S HN 0.525 nan 8.310 nan 0.000 0.467 283 A N 1.823 124.675 122.820 0.052 0.000 2.076 283 A HA -0.037 4.284 4.320 0.000 0.000 0.220 283 A C 2.171 179.819 177.584 0.107 0.000 1.160 283 A CA 1.426 53.503 52.037 0.065 0.000 0.653 283 A CB -0.456 18.566 19.000 0.036 0.000 0.801 283 A HN 0.632 nan 8.150 nan 0.000 0.455 284 K N -0.897 119.553 120.400 0.082 0.000 2.393 284 K HA 0.274 4.594 4.320 0.000 0.000 0.193 284 K C -0.299 176.413 176.600 0.186 0.000 1.026 284 K CA -0.047 56.300 56.287 0.100 0.000 1.064 284 K CB 0.230 32.739 32.500 0.014 0.000 0.833 284 K HN 0.451 nan 8.250 nan 0.000 0.521 285 I N 2.116 122.767 120.570 0.134 0.000 2.416 285 I HA 0.048 4.218 4.170 0.000 0.000 0.288 285 I C -0.337 175.836 176.117 0.094 0.000 1.051 285 I CA -0.465 60.889 61.300 0.091 0.000 1.375 285 I CB 1.208 39.241 38.000 0.054 0.000 1.407 285 I HN -0.276 nan 8.210 nan 0.000 0.516 286 V N 7.599 127.555 119.914 0.069 0.000 2.448 286 V HA 0.308 4.428 4.120 0.000 0.000 0.295 286 V C 0.117 176.248 176.094 0.062 0.000 1.025 286 V CA -0.696 61.626 62.300 0.036 0.000 0.859 286 V CB 1.808 33.601 31.823 -0.050 0.000 0.988 286 V HN 0.695 nan 8.190 nan 0.000 0.431 287 M N 4.368 124.027 119.600 0.099 0.000 2.146 287 M HA 0.511 4.992 4.480 0.000 0.000 0.352 287 M C 0.484 176.887 176.300 0.172 0.000 1.343 287 M CA -0.074 55.306 55.300 0.134 0.000 1.115 287 M CB 0.466 33.170 32.600 0.173 0.000 1.657 287 M HN 0.794 nan 8.290 nan 0.000 0.471 288 G N 4.121 113.054 108.800 0.221 0.000 2.420 288 G HA2 0.569 4.529 3.960 0.000 0.000 0.284 288 G HA3 0.569 4.529 3.960 0.000 0.000 0.284 288 G C -0.932 174.245 174.900 0.461 0.000 1.177 288 G CA -0.559 44.772 45.100 0.386 0.000 0.841 288 G HN 0.832 nan 8.290 nan 0.000 0.527 289 V N -0.767 119.378 119.914 0.385 0.000 3.007 289 V HA 0.860 4.980 4.120 0.000 0.000 0.311 289 V C -2.740 173.367 176.094 0.022 0.000 1.120 289 V CA -2.713 59.753 62.300 0.276 0.000 0.980 289 V CB 2.602 34.520 31.823 0.159 0.000 1.033 289 V HN 0.649 nan 8.190 nan 0.000 0.429 290 P HA 0.424 nan 4.420 nan 0.000 0.290 290 P C -0.738 176.664 177.300 0.170 0.000 1.276 290 P CA -0.194 62.680 63.100 -0.378 0.000 0.808 290 P CB 1.296 32.531 31.700 -0.775 0.000 0.966 291 F N 2.385 122.313 119.950 -0.037 0.000 2.639 291 F HA 0.228 4.755 4.527 0.000 0.000 0.300 291 F C 0.460 176.316 175.800 0.093 0.000 1.109 291 F CA -0.528 57.487 58.000 0.026 0.000 1.335 291 F CB -0.608 38.391 39.000 -0.002 0.000 1.014 291 F HN 0.257 nan 8.300 nan 0.000 0.537 292 Y N -2.568 117.858 120.300 0.210 0.000 2.609 292 Y HA 0.858 5.409 4.550 0.001 0.000 0.342 292 Y C -0.102 175.889 175.900 0.151 0.000 1.058 292 Y CA -2.110 56.069 58.100 0.131 0.000 1.055 292 Y CB 0.877 39.397 38.460 0.100 0.000 1.292 292 Y HN -0.123 nan 8.280 nan 0.000 0.476 293 G N 1.088 110.010 108.800 0.203 0.000 2.511 293 G HA2 0.702 4.663 3.960 0.000 0.000 0.318 293 G HA3 0.702 4.663 3.960 0.000 0.000 0.318 293 G C -1.507 173.523 174.900 0.217 0.000 1.210 293 G CA -1.543 43.650 45.100 0.155 0.000 0.969 293 G HN 0.669 nan 8.290 nan 0.000 0.484 294 R N -0.245 120.362 120.500 0.178 0.000 2.494 294 R HA 0.628 4.968 4.340 0.000 0.000 0.305 294 R C -0.449 175.920 176.300 0.116 0.000 0.959 294 R CA -0.488 55.685 56.100 0.121 0.000 0.864 294 R CB 2.098 32.471 30.300 0.121 0.000 1.159 294 R HN 0.622 nan 8.270 nan 0.000 0.446 295 A N 3.306 126.137 122.820 0.020 0.000 2.340 295 A HA 0.796 5.116 4.320 0.000 0.000 0.331 295 A C -1.178 176.531 177.584 0.207 0.000 1.140 295 A CA -0.457 51.708 52.037 0.213 0.000 0.801 295 A CB 0.687 19.799 19.000 0.187 0.000 1.234 295 A HN 0.545 nan 8.150 nan 0.000 0.469 296 F N 0.534 120.660 119.950 0.293 0.000 2.576 296 F HA 0.589 5.116 4.527 0.000 0.000 0.313 296 F C 0.441 176.209 175.800 -0.053 0.000 1.078 296 F CA -0.608 57.456 58.000 0.106 0.000 0.921 296 F CB 2.402 41.387 39.000 -0.024 0.000 1.232 296 F HN 0.711 nan 8.300 nan 0.000 0.459 297 K N -0.464 119.794 120.400 -0.236 0.000 2.352 297 K HA 0.815 5.135 4.320 0.000 0.000 0.240 297 K C 0.409 176.925 176.600 -0.139 0.000 1.017 297 K CA -0.678 55.341 56.287 -0.446 0.000 0.851 297 K CB 1.908 33.632 32.500 -1.293 0.000 1.261 297 K HN 0.916 nan 8.250 nan 0.000 0.451 298 G N -0.150 108.583 108.800 -0.112 0.000 2.160 298 G HA2 -0.241 3.720 3.960 0.000 0.000 0.251 298 G HA3 -0.241 3.720 3.960 0.000 0.000 0.251 298 G C 0.003 174.927 174.900 0.039 0.000 1.008 298 G CA 0.197 45.278 45.100 -0.032 0.000 0.724 298 G HN 0.972 nan 8.290 nan 0.000 0.514 299 V N -1.920 118.042 119.914 0.080 0.000 2.785 299 V HA 0.864 4.985 4.120 0.000 0.000 0.300 299 V C 0.598 176.747 176.094 0.092 0.000 1.062 299 V CA -0.039 62.312 62.300 0.085 0.000 1.029 299 V CB 1.704 33.596 31.823 0.115 0.000 1.024 299 V HN 0.541 nan 8.190 nan 0.000 0.477 300 S N 2.490 118.212 115.700 0.036 0.000 2.616 300 S HA 0.715 5.186 4.470 0.000 0.000 0.277 300 S C 0.520 175.145 174.600 0.041 0.000 1.234 300 S CA 0.065 58.287 58.200 0.037 0.000 1.028 300 S CB 1.386 64.580 63.200 -0.010 0.000 0.988 300 S HN 1.375 nan 8.310 nan 0.000 0.522 301 G N -0.298 108.550 108.800 0.080 0.000 2.525 301 G HA2 0.521 4.481 3.960 0.000 0.000 0.287 301 G HA3 0.521 4.481 3.960 0.000 0.000 0.287 301 G C 0.952 175.823 174.900 -0.049 0.000 1.350 301 G CA -0.137 44.999 45.100 0.059 0.000 1.039 301 G HN 1.417 nan 8.290 nan 0.000 0.513 302 G N -1.006 107.752 108.800 -0.070 0.000 2.279 302 G HA2 -0.265 3.695 3.960 0.000 0.000 0.223 302 G HA3 -0.265 3.695 3.960 0.000 0.000 0.223 302 G C 0.570 175.408 174.900 -0.104 0.000 1.015 302 G CA 0.607 45.671 45.100 -0.061 0.000 0.621 302 G HN 0.973 nan 8.290 nan 0.000 0.506 303 N N 0.151 118.734 118.700 -0.195 0.000 2.588 303 N HA 0.418 5.159 4.740 0.000 0.000 0.298 303 N C 1.244 176.569 175.510 -0.308 0.000 1.718 303 N CA 0.577 53.502 53.050 -0.208 0.000 0.888 303 N CB -0.154 38.209 38.487 -0.207 0.000 1.389 303 N HN 1.267 nan 8.380 nan 0.000 0.491 304 G N 0.407 108.949 108.800 -0.429 0.000 2.269 304 G HA2 -0.317 3.644 3.960 0.000 0.000 0.277 304 G HA3 -0.317 3.644 3.960 0.000 0.000 0.277 304 G C 0.944 175.509 174.900 -0.558 0.000 1.008 304 G CA 0.565 45.332 45.100 -0.554 0.000 0.774 304 G HN 0.912 nan 8.290 nan 0.000 0.511 305 G N -2.027 106.395 108.800 -0.631 0.000 2.176 305 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 305 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 305 G C 0.325 174.754 174.900 -0.786 0.000 0.979 305 G CA 0.941 45.859 45.100 -0.304 0.000 0.641 305 G HN 1.125 nan 8.290 nan 0.000 0.530 306 Q N -0.767 118.488 119.800 -0.908 0.000 2.327 306 Q HA 0.466 4.806 4.340 0.000 0.000 0.254 306 Q C 0.476 175.838 176.000 -1.063 0.000 0.952 306 Q CA -0.537 54.395 55.803 -1.452 0.000 0.884 306 Q CB 0.336 28.108 28.738 -1.609 0.000 1.224 306 Q HN 0.612 nan 8.270 nan 0.000 0.422 307 Y N -1.271 118.629 120.300 -0.666 0.000 3.305 307 Y HA -0.270 4.280 4.550 0.000 0.000 0.212 307 Y C 0.078 175.780 175.900 -0.330 0.000 1.248 307 Y CA 0.718 58.568 58.100 -0.416 0.000 1.359 307 Y CB -2.354 35.935 38.460 -0.285 0.000 1.407 307 Y HN 0.489 nan 8.280 nan 0.000 0.572 308 S N -1.300 114.227 115.700 -0.288 0.000 2.704 308 S HA 0.785 5.256 4.470 0.000 0.000 0.305 308 S C 0.290 174.824 174.600 -0.110 0.000 1.107 308 S CA -0.009 58.082 58.200 -0.183 0.000 0.993 308 S CB 2.138 65.219 63.200 -0.199 0.000 1.110 308 S HN 0.396 nan 8.310 nan 0.000 0.534 309 S N 0.276 115.937 115.700 -0.065 0.000 2.614 309 S HA 0.538 5.008 4.470 0.000 0.000 0.265 309 S C -0.682 173.929 174.600 0.019 0.000 1.303 309 S CA -0.087 58.081 58.200 -0.053 0.000 1.000 309 S CB -0.134 63.023 63.200 -0.073 0.000 0.935 309 S HN 0.949 nan 8.310 nan 0.000 0.551 310 H N -1.376 117.678 119.070 -0.028 0.000 2.990 310 H HA 0.604 5.160 4.556 0.000 0.000 0.336 310 H C -0.798 174.537 175.328 0.011 0.000 1.306 310 H CA -0.485 55.567 56.048 0.007 0.000 1.118 310 H CB 0.831 30.651 29.762 0.095 0.000 1.856 310 H HN 0.334 nan 8.280 nan 0.000 0.538 311 S N 0.111 115.881 115.700 0.117 0.000 2.558 311 S HA 0.283 4.754 4.470 0.000 0.000 0.238 311 S C -0.745 173.928 174.600 0.122 0.000 1.183 311 S CA -0.543 57.674 58.200 0.028 0.000 1.185 311 S CB -0.628 62.548 63.200 -0.040 0.000 1.003 311 S HN 0.662 nan 8.310 nan 0.000 0.478 312 T N 4.380 119.187 114.554 0.421 0.000 2.743 312 T HA 0.455 4.806 4.350 0.000 0.000 0.293 312 T C -2.599 172.276 174.700 0.291 0.000 0.945 312 T CA -1.165 61.115 62.100 0.299 0.000 1.030 312 T CB 0.857 69.829 68.868 0.172 0.000 0.912 312 T HN 0.214 nan 8.240 nan 0.000 0.483 313 P HA 0.214 nan 4.420 nan 0.000 0.267 313 P C 0.853 178.297 177.300 0.241 0.000 1.200 313 P CA -0.049 63.191 63.100 0.233 0.000 0.772 313 P CB 0.493 32.336 31.700 0.238 0.000 0.855 314 G N 0.882 109.804 108.800 0.203 0.000 2.848 314 G HA2 0.025 3.985 3.960 0.000 0.000 0.213 314 G HA3 0.025 3.985 3.960 0.000 0.000 0.213 314 G C 0.090 175.115 174.900 0.207 0.000 1.101 314 G CA -0.004 45.235 45.100 0.232 0.000 0.778 314 G HN 0.402 nan 8.290 nan 0.000 0.536 315 E N 0.554 120.847 120.200 0.155 0.000 2.461 315 E HA 0.375 4.726 4.350 0.000 0.000 0.263 315 E C -0.921 175.765 176.600 0.143 0.000 1.143 315 E CA 0.475 56.948 56.400 0.121 0.000 0.994 315 E CB 0.682 30.424 29.700 0.070 0.000 0.973 315 E HN 0.162 nan 8.360 nan 0.000 0.457 316 D N 0.617 121.089 120.400 0.121 0.000 2.736 316 D HA 0.280 4.920 4.640 0.000 0.000 0.243 316 D C -2.317 174.049 176.300 0.109 0.000 1.304 316 D CA -1.243 52.834 54.000 0.127 0.000 0.934 316 D CB 0.767 41.643 40.800 0.127 0.000 1.382 316 D HN 0.260 nan 8.370 nan 0.000 0.571 317 P HA 0.095 nan 4.420 nan 0.000 0.274 317 P C -0.543 176.854 177.300 0.162 0.000 1.260 317 P CA -0.444 62.735 63.100 0.131 0.000 0.793 317 P CB 0.312 32.081 31.700 0.115 0.000 1.048 318 Y N 2.547 122.892 120.300 0.075 0.000 2.729 318 Y HA 0.025 4.576 4.550 0.001 0.000 0.331 318 Y C -1.083 174.870 175.900 0.088 0.000 1.208 318 Y CA -1.592 56.563 58.100 0.091 0.000 1.521 318 Y CB 0.011 38.532 38.460 0.101 0.000 1.233 318 Y HN 0.261 nan 8.280 nan 0.000 0.539 319 P HA -0.008 nan 4.420 nan 0.000 0.245 319 P C -0.174 176.906 177.300 -0.368 0.000 1.212 319 P CA 0.489 63.429 63.100 -0.266 0.000 0.774 319 P CB 0.469 32.069 31.700 -0.167 0.000 0.999 320 S N -1.458 113.803 115.700 -0.732 0.000 2.709 320 S HA 0.443 4.914 4.470 0.000 0.000 0.302 320 S C 0.598 175.069 174.600 -0.214 0.000 1.127 320 S CA -0.226 57.699 58.200 -0.458 0.000 0.905 320 S CB 1.555 64.486 63.200 -0.448 0.000 1.151 320 S HN -0.096 nan 8.310 nan 0.000 0.510 321 T N 0.432 114.884 114.554 -0.170 0.000 3.054 321 T HA 0.222 4.573 4.350 0.000 0.000 0.255 321 T C -0.175 174.147 174.700 -0.631 0.000 1.035 321 T CA -0.068 61.837 62.100 -0.326 0.000 0.941 321 T CB -0.456 68.298 68.868 -0.191 0.000 1.026 321 T HN 0.576 nan 8.240 nan 0.000 0.533 322 D N 1.660 121.913 120.400 -0.244 0.000 2.344 322 D HA 0.068 4.709 4.640 0.000 0.000 0.253 322 D C -1.156 175.092 176.300 -0.086 0.000 1.255 322 D CA -0.234 53.715 54.000 -0.086 0.000 0.894 322 D CB -0.033 40.878 40.800 0.185 0.000 1.067 322 D HN 0.275 nan 8.370 nan 0.000 0.492 323 Y N 4.961 125.274 120.300 0.023 0.000 2.700 323 Y HA 0.183 4.733 4.550 0.001 0.000 0.333 323 Y C 0.672 176.458 175.900 -0.190 0.000 1.036 323 Y CA -1.243 56.710 58.100 -0.244 0.000 1.287 323 Y CB 0.055 38.392 38.460 -0.204 0.000 1.132 323 Y HN 0.516 nan 8.280 nan 0.000 0.510 324 W N 1.453 122.804 121.300 0.084 0.000 3.290 324 W HA 0.258 4.918 4.660 0.000 0.000 0.287 324 W C -0.687 175.816 176.519 -0.027 0.000 1.288 324 W CA -0.433 56.923 57.345 0.018 0.000 1.725 324 W CB 0.113 29.590 29.460 0.027 0.000 1.103 324 W HN 0.322 nan 8.180 nan 0.000 0.670 325 L N 3.217 124.326 121.223 -0.190 0.000 2.334 325 L HA 0.257 4.597 4.340 0.000 0.000 0.286 325 L C 0.279 177.107 176.870 -0.070 0.000 1.108 325 L CA -0.788 54.011 54.840 -0.068 0.000 0.875 325 L CB 0.389 42.252 42.059 -0.326 0.000 1.246 325 L HN -0.204 nan 8.230 nan 0.000 0.439 326 V N 6.267 126.178 119.914 -0.006 0.000 2.584 326 V HA 0.201 4.321 4.120 0.000 0.000 0.303 326 V C 1.584 177.496 176.094 -0.304 0.000 1.035 326 V CA 1.208 63.433 62.300 -0.125 0.000 1.172 326 V CB -0.143 31.551 31.823 -0.216 0.000 0.896 326 V HN 1.082 nan 8.190 nan 0.000 0.486 327 G N 3.161 111.623 108.800 -0.563 0.000 2.205 327 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 327 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 327 G C 0.538 175.148 174.900 -0.484 0.000 0.980 327 G CA 0.063 44.550 45.100 -1.022 0.000 0.632 327 G HN 1.010 nan 8.290 nan 0.000 0.533 328 C N 2.130 121.231 119.300 -0.332 0.000 2.210 328 C HA 0.578 5.038 4.460 0.000 0.000 0.377 328 C C 1.793 176.641 174.990 -0.237 0.000 1.037 328 C CA 0.083 58.936 59.018 -0.275 0.000 1.405 328 C CB -1.251 26.316 27.740 -0.289 0.000 1.802 328 C HN 0.535 nan 8.230 nan 0.000 0.495 329 E N 1.126 121.215 120.200 -0.185 0.000 2.208 329 E HA -0.183 4.167 4.350 0.000 0.000 0.193 329 E C 1.932 178.427 176.600 -0.174 0.000 0.988 329 E CA 0.762 57.071 56.400 -0.151 0.000 0.828 329 E CB 0.098 29.744 29.700 -0.089 0.000 0.763 329 E HN 0.850 nan 8.360 nan 0.000 0.478 330 E N 0.679 120.777 120.200 -0.171 0.000 2.077 330 E HA -0.202 4.149 4.350 0.000 0.000 0.193 330 E C 1.973 178.437 176.600 -0.227 0.000 0.989 330 E CA 1.191 57.494 56.400 -0.162 0.000 0.800 330 E CB -0.007 29.608 29.700 -0.142 0.000 0.746 330 E HN 0.243 nan 8.360 nan 0.000 0.452 331 C N 0.113 119.238 119.300 -0.292 0.000 2.413 331 C HA -0.108 4.352 4.460 0.000 0.000 0.276 331 C C 2.674 177.308 174.990 -0.594 0.000 1.248 331 C CA 0.558 59.331 59.018 -0.408 0.000 1.742 331 C CB -0.841 26.628 27.740 -0.452 0.000 2.017 331 C HN 0.342 nan 8.230 nan 0.000 0.481 332 V N 1.066 120.639 119.914 -0.568 0.000 2.295 332 V HA -0.218 3.902 4.120 0.000 0.000 0.246 332 V C 2.700 178.515 176.094 -0.465 0.000 1.049 332 V CA 2.152 64.019 62.300 -0.721 0.000 1.024 332 V CB -0.789 30.836 31.823 -0.329 0.000 0.648 332 V HN 0.525 nan 8.190 nan 0.000 0.447 333 R N 0.313 120.648 120.500 -0.273 0.000 2.083 333 R HA -0.203 4.138 4.340 0.000 0.000 0.237 333 R C 1.615 177.821 176.300 -0.158 0.000 1.137 333 R CA 2.188 58.191 56.100 -0.162 0.000 0.951 333 R CB -0.311 29.921 30.300 -0.113 0.000 0.851 333 R HN 0.475 nan 8.270 nan 0.000 0.434 334 D N 0.354 120.635 120.400 -0.199 0.000 2.340 334 D HA 0.020 4.660 4.640 0.000 0.000 0.220 334 D C -0.088 176.107 176.300 -0.174 0.000 1.039 334 D CA 0.323 54.233 54.000 -0.149 0.000 0.866 334 D CB 0.257 40.982 40.800 -0.126 0.000 0.913 334 D HN 0.207 nan 8.370 nan 0.000 0.523 335 K N 0.874 121.081 120.400 -0.322 0.000 3.071 335 K HA -0.175 4.145 4.320 0.000 0.000 0.265 335 K C -0.504 176.018 176.600 -0.130 0.000 1.060 335 K CA 0.596 56.722 56.287 -0.269 0.000 0.767 335 K CB -1.084 31.459 32.500 0.070 0.000 1.241 335 K HN 0.116 nan 8.250 nan 0.000 0.486 336 D N -0.731 119.435 120.400 -0.389 0.000 2.738 336 D HA 0.125 4.765 4.640 0.000 0.000 0.218 336 D C -2.383 173.544 176.300 -0.621 0.000 1.345 336 D CA -1.559 52.170 54.000 -0.452 0.000 0.943 336 D CB 1.721 42.386 40.800 -0.226 0.000 1.514 336 D HN -0.160 nan 8.370 nan 0.000 0.585 337 P HA 0.183 nan 4.420 nan 0.000 0.255 337 P C 0.712 177.486 177.300 -0.876 0.000 1.248 337 P CA -0.015 62.476 63.100 -1.016 0.000 0.807 337 P CB 0.553 31.252 31.700 -1.668 0.000 1.150 338 R N -0.579 119.591 120.500 -0.551 0.000 2.276 338 R HA 0.208 4.548 4.340 0.000 0.000 0.196 338 R C 0.575 176.773 176.300 -0.170 0.000 0.961 338 R CA 0.446 56.391 56.100 -0.258 0.000 1.024 338 R CB 0.179 30.401 30.300 -0.131 0.000 0.940 338 R HN 0.163 nan 8.270 nan 0.000 0.480 339 I N 0.216 120.677 120.570 -0.180 0.000 2.533 339 I HA 0.469 4.640 4.170 0.000 0.000 0.290 339 I C -0.803 175.253 176.117 -0.102 0.000 1.056 339 I CA -1.056 60.199 61.300 -0.076 0.000 1.057 339 I CB 1.817 39.763 38.000 -0.091 0.000 1.240 339 I HN -0.126 nan 8.210 nan 0.000 0.423 340 A N 4.125 126.927 122.820 -0.030 0.000 2.422 340 A HA 0.702 5.022 4.320 0.000 0.000 0.302 340 A C -0.072 177.509 177.584 -0.005 0.000 1.041 340 A CA -0.519 51.466 52.037 -0.087 0.000 0.708 340 A CB 1.522 20.413 19.000 -0.182 0.000 1.257 340 A HN 0.766 nan 8.150 nan 0.000 0.414 341 S N 1.349 117.028 115.700 -0.035 0.000 2.579 341 S HA 0.195 4.665 4.470 0.000 0.000 0.275 341 S C 0.832 175.404 174.600 -0.047 0.000 1.345 341 S CA 0.265 58.470 58.200 0.009 0.000 1.031 341 S CB 0.144 63.313 63.200 -0.052 0.000 0.892 341 S HN 1.153 nan 8.310 nan 0.000 0.529 342 Y N 2.505 122.756 120.300 -0.082 0.000 2.207 342 Y HA -0.175 4.375 4.550 0.001 0.000 0.287 342 Y C 2.665 178.467 175.900 -0.162 0.000 1.156 342 Y CA 2.055 60.068 58.100 -0.145 0.000 1.182 342 Y CB -0.307 38.042 38.460 -0.186 0.000 0.979 342 Y HN 0.852 nan 8.280 nan 0.000 0.521 343 R N 0.086 120.495 120.500 -0.153 0.000 2.083 343 R HA -0.284 4.056 4.340 0.000 0.000 0.237 343 R C 2.333 178.471 176.300 -0.271 0.000 1.137 343 R CA 2.118 58.108 56.100 -0.184 0.000 0.951 343 R CB -0.422 29.843 30.300 -0.058 0.000 0.851 343 R HN 0.423 nan 8.270 nan 0.000 0.434 344 Q N 0.637 120.296 119.800 -0.236 0.000 2.083 344 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 344 Q C 2.101 177.904 176.000 -0.328 0.000 0.969 344 Q CA 1.643 57.306 55.803 -0.234 0.000 0.838 344 Q CB -0.230 28.389 28.738 -0.199 0.000 0.900 344 Q HN 0.501 nan 8.270 nan 0.000 0.436 345 L N 0.301 121.263 121.223 -0.435 0.000 2.046 345 L HA -0.173 4.167 4.340 0.000 0.000 0.208 345 L C 2.530 179.061 176.870 -0.566 0.000 1.077 345 L CA 1.782 56.283 54.840 -0.564 0.000 0.747 345 L CB -0.495 41.138 42.059 -0.710 0.000 0.896 345 L HN 0.417 nan 8.230 nan 0.000 0.432 346 E N -0.108 119.688 120.200 -0.674 0.000 2.110 346 E HA -0.262 4.088 4.350 0.000 0.000 0.193 346 E C 2.201 178.636 176.600 -0.275 0.000 0.988 346 E CA 1.145 57.226 56.400 -0.532 0.000 0.804 346 E CB 0.079 29.388 29.700 -0.651 0.000 0.745 346 E HN 0.513 nan 8.360 nan 0.000 0.458 347 Q N -0.392 119.269 119.800 -0.231 0.000 2.119 347 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 347 Q C 2.158 178.152 176.000 -0.010 0.000 0.972 347 Q CA 1.440 57.184 55.803 -0.099 0.000 0.847 347 Q CB -0.003 28.688 28.738 -0.078 0.000 0.903 347 Q HN 0.368 nan 8.270 nan 0.000 0.433 348 M N -0.036 119.513 119.600 -0.084 0.000 2.229 348 M HA -0.144 4.336 4.480 0.000 0.000 0.264 348 M C 1.797 178.185 176.300 0.145 0.000 1.063 348 M CA 1.166 56.486 55.300 0.034 0.000 1.114 348 M CB 0.055 32.481 32.600 -0.290 0.000 1.387 348 M HN 0.185 nan 8.290 nan 0.000 0.420 349 L N -0.559 120.640 121.223 -0.039 0.000 2.395 349 L HA -0.122 4.218 4.340 0.000 0.000 0.218 349 L C 1.944 178.831 176.870 0.029 0.000 1.130 349 L CA 0.601 55.442 54.840 0.002 0.000 0.826 349 L CB -0.276 41.735 42.059 -0.080 0.000 0.941 349 L HN 0.329 nan 8.230 nan 0.000 0.451 350 Q N -0.808 119.002 119.800 0.016 0.000 2.282 350 Q HA 0.138 4.479 4.340 0.000 0.000 0.206 350 Q C 1.645 177.641 176.000 -0.007 0.000 0.878 350 Q CA 0.396 56.198 55.803 -0.001 0.000 0.944 350 Q CB 0.970 29.697 28.738 -0.019 0.000 1.100 350 Q HN 0.375 nan 8.270 nan 0.000 0.509 351 G N 0.884 109.707 108.800 0.038 0.000 3.189 351 G HA2 -0.059 3.902 3.960 0.000 0.000 0.225 351 G HA3 -0.059 3.902 3.960 0.000 0.000 0.225 351 G C 0.434 175.074 174.900 -0.433 0.000 1.159 351 G CA -0.354 44.641 45.100 -0.174 0.000 0.763 351 G HN 0.281 nan 8.290 nan 0.000 0.549 352 N N -0.744 117.868 118.700 -0.148 0.000 2.667 352 N HA -0.225 4.515 4.740 0.000 0.000 0.263 352 N C -0.223 175.172 175.510 -0.191 0.000 1.038 352 N CA 0.325 53.296 53.050 -0.131 0.000 0.749 352 N CB -1.419 36.977 38.487 -0.151 0.000 0.892 352 N HN 0.453 nan 8.380 nan 0.000 0.546 353 Y N -0.827 119.516 120.300 0.072 0.000 2.467 353 Y HA 0.354 4.905 4.550 0.000 0.000 0.250 353 Y C 1.881 177.752 175.900 -0.048 0.000 1.155 353 Y CA 0.408 58.547 58.100 0.065 0.000 1.249 353 Y CB 0.416 38.989 38.460 0.190 0.000 1.146 353 Y HN 0.406 nan 8.280 nan 0.000 0.524 354 G N -0.672 108.127 108.800 -0.002 0.000 2.132 354 G HA2 -0.291 3.670 3.960 0.000 0.000 0.228 354 G HA3 -0.291 3.670 3.960 0.000 0.000 0.228 354 G C -0.472 174.129 174.900 -0.499 0.000 1.000 354 G CA -0.508 44.418 45.100 -0.290 0.000 0.693 354 G HN 0.251 nan 8.290 nan 0.000 0.515 355 Y N 0.377 120.663 120.300 -0.024 0.000 2.352 355 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 355 Y C 0.910 176.797 175.900 -0.022 0.000 1.166 355 Y CA -0.399 57.701 58.100 -0.000 0.000 1.182 355 Y CB 1.206 39.711 38.460 0.074 0.000 1.216 355 Y HN 0.239 nan 8.280 nan 0.000 0.474 356 Q N 2.638 122.539 119.800 0.169 0.000 2.322 356 Q HA 0.366 4.706 4.340 0.000 0.000 0.265 356 Q C -0.557 175.508 176.000 0.108 0.000 0.985 356 Q CA -1.086 54.785 55.803 0.114 0.000 0.849 356 Q CB 2.178 30.989 28.738 0.121 0.000 1.274 356 Q HN 0.386 nan 8.270 nan 0.000 0.449 357 R N 4.091 124.631 120.500 0.067 0.000 2.196 357 R HA 0.353 4.694 4.340 0.000 0.000 0.340 357 R C -1.214 175.064 176.300 -0.037 0.000 1.043 357 R CA 0.011 56.140 56.100 0.049 0.000 0.883 357 R CB -0.014 30.341 30.300 0.091 0.000 1.078 357 R HN 0.647 nan 8.270 nan 0.000 0.462 358 L N 3.565 124.634 121.223 -0.256 0.000 2.313 358 L HA 0.590 4.930 4.340 0.000 0.000 0.268 358 L C -0.306 176.396 176.870 -0.280 0.000 1.010 358 L CA -0.952 53.636 54.840 -0.421 0.000 0.814 358 L CB 1.981 43.494 42.059 -0.909 0.000 1.304 358 L HN 0.521 nan 8.230 nan 0.000 0.441 359 W N 2.082 123.266 121.300 -0.193 0.000 2.839 359 W HA 0.309 4.969 4.660 0.000 0.000 0.334 359 W C -1.418 175.224 176.519 0.204 0.000 1.064 359 W CA -0.593 56.769 57.345 0.028 0.000 1.236 359 W CB 1.925 31.379 29.460 -0.010 0.000 1.405 359 W HN 0.448 nan 8.180 nan 0.000 0.478 360 N N 3.905 122.377 118.700 -0.379 0.000 2.457 360 N HA 0.029 4.769 4.740 0.000 0.000 0.250 360 N C -0.007 175.080 175.510 -0.705 0.000 0.982 360 N CA 0.236 53.078 53.050 -0.347 0.000 0.941 360 N CB 1.231 39.468 38.487 -0.417 0.000 1.120 360 N HN 0.435 nan 8.380 nan 0.000 0.505 361 D N 2.294 122.542 120.400 -0.253 0.000 2.363 361 D HA 0.039 4.679 4.640 0.000 0.000 0.226 361 D C 1.043 177.276 176.300 -0.112 0.000 1.020 361 D CA 0.773 54.722 54.000 -0.086 0.000 0.892 361 D CB 0.591 41.504 40.800 0.188 0.000 0.900 361 D HN 0.383 nan 8.370 nan 0.000 0.531 362 K N -0.957 119.357 120.400 -0.142 0.000 2.141 362 K HA 0.038 4.358 4.320 0.000 0.000 0.202 362 K C 2.088 178.638 176.600 -0.082 0.000 1.045 362 K CA 1.225 57.469 56.287 -0.070 0.000 0.971 362 K CB -0.773 31.706 32.500 -0.034 0.000 0.795 362 K HN 0.250 nan 8.250 nan 0.000 0.459 363 T N -0.532 113.880 114.554 -0.238 0.000 3.055 363 T HA 0.019 4.369 4.350 0.000 0.000 0.265 363 T C 0.417 174.867 174.700 -0.416 0.000 1.111 363 T CA 0.158 62.081 62.100 -0.296 0.000 1.118 363 T CB -0.037 68.533 68.868 -0.495 0.000 0.909 363 T HN -0.000 nan 8.240 nan 0.000 0.501 364 K N 2.185 122.218 120.400 -0.612 0.000 3.150 364 K HA -0.121 4.199 4.320 0.000 0.000 0.267 364 K C 0.016 176.029 176.600 -0.978 0.000 1.028 364 K CA 1.288 57.083 56.287 -0.819 0.000 0.753 364 K CB -2.811 29.368 32.500 -0.536 0.000 1.288 364 K HN 0.908 nan 8.250 nan 0.000 0.473 365 T N -2.441 111.340 114.554 -1.287 0.000 2.909 365 T HA 0.708 5.058 4.350 0.000 0.000 0.299 365 T C -2.914 171.328 174.700 -0.763 0.000 1.073 365 T CA -1.781 59.814 62.100 -0.842 0.000 0.999 365 T CB 3.804 72.403 68.868 -0.447 0.000 1.098 365 T HN -0.150 nan 8.240 nan 0.000 0.477 366 P HA 0.562 nan 4.420 nan 0.000 0.283 366 P C -1.653 175.685 177.300 0.065 0.000 1.278 366 P CA -0.536 62.542 63.100 -0.036 0.000 0.834 366 P CB 0.712 32.335 31.700 -0.128 0.000 1.150 367 Y N -2.343 118.012 120.300 0.092 0.000 2.592 367 Y HA 0.597 5.148 4.550 0.000 0.000 0.334 367 Y C -1.710 174.320 175.900 0.217 0.000 1.136 367 Y CA -1.411 56.761 58.100 0.120 0.000 1.042 367 Y CB 0.470 38.921 38.460 -0.015 0.000 1.325 367 Y HN 0.097 nan 8.280 nan 0.000 0.457 368 L N 3.005 124.341 121.223 0.188 0.000 2.334 368 L HA 0.536 4.877 4.340 0.000 0.000 0.275 368 L C -1.338 175.747 176.870 0.358 0.000 1.036 368 L CA -1.115 53.824 54.840 0.164 0.000 0.807 368 L CB 1.810 43.869 42.059 -0.000 0.000 1.231 368 L HN 0.794 nan 8.230 nan 0.000 0.438 369 Y N 2.079 122.532 120.300 0.255 0.000 2.386 369 Y HA 0.329 4.879 4.550 0.000 0.000 0.334 369 Y C -0.919 175.143 175.900 0.270 0.000 1.002 369 Y CA -0.901 57.384 58.100 0.309 0.000 1.068 369 Y CB 1.127 39.747 38.460 0.268 0.000 1.203 369 Y HN 0.486 nan 8.280 nan 0.000 0.443 370 H N 6.209 125.114 119.070 -0.276 0.000 2.683 370 H HA 0.509 5.065 4.556 0.000 0.000 0.270 370 H C 0.264 175.143 175.328 -0.748 0.000 1.201 370 H CA 0.562 56.344 56.048 -0.443 0.000 1.277 370 H CB 1.381 30.948 29.762 -0.326 0.000 1.400 370 H HN 0.984 nan 8.280 nan 0.000 0.504 371 A N 3.732 125.943 122.820 -1.016 0.000 1.883 371 A HA -0.228 4.092 4.320 0.000 0.000 0.217 371 A C 2.244 179.672 177.584 -0.260 0.000 1.186 371 A CA 1.808 53.405 52.037 -0.732 0.000 0.624 371 A CB -0.463 18.315 19.000 -0.371 0.000 0.822 371 A HN 0.790 nan 8.150 nan 0.000 0.444 372 Q N -0.714 118.944 119.800 -0.236 0.000 2.077 372 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 372 Q C 1.091 177.140 176.000 0.083 0.000 0.989 372 Q CA 2.132 57.907 55.803 -0.047 0.000 0.853 372 Q CB -0.125 28.583 28.738 -0.050 0.000 0.907 372 Q HN 0.660 nan 8.270 nan 0.000 0.418 373 N N -1.198 117.664 118.700 0.271 0.000 2.236 373 N HA 0.163 4.903 4.740 0.000 0.000 0.196 373 N C -0.320 175.215 175.510 0.042 0.000 1.114 373 N CA 0.811 53.912 53.050 0.085 0.000 0.859 373 N CB 1.261 39.668 38.487 -0.134 0.000 0.982 373 N HN 0.382 nan 8.380 nan 0.000 0.493 374 G N 0.913 109.750 108.800 0.062 0.000 2.324 374 G HA2 -0.238 3.722 3.960 0.000 0.000 0.292 374 G HA3 -0.238 3.722 3.960 0.000 0.000 0.292 374 G C -0.563 174.421 174.900 0.140 0.000 1.079 374 G CA 0.014 45.173 45.100 0.097 0.000 1.026 374 G HN 0.218 nan 8.290 nan 0.000 0.506 375 L N -0.895 120.451 121.223 0.204 0.000 2.342 375 L HA 0.890 5.230 4.340 0.000 0.000 0.271 375 L C -0.241 176.936 176.870 0.513 0.000 1.008 375 L CA -1.347 53.681 54.840 0.313 0.000 0.818 375 L CB 2.055 44.302 42.059 0.313 0.000 1.296 375 L HN 0.178 nan 8.230 nan 0.000 0.427 376 F N 2.222 122.375 119.950 0.337 0.000 2.547 376 F HA 0.710 5.237 4.527 0.000 0.000 0.316 376 F C -1.289 174.717 175.800 0.343 0.000 1.121 376 F CA -0.630 57.560 58.000 0.316 0.000 0.911 376 F CB 1.717 40.775 39.000 0.098 0.000 1.179 376 F HN 0.033 nan 8.300 nan 0.000 0.443 377 V N 4.485 124.145 119.914 -0.424 0.000 2.483 377 V HA 0.448 4.568 4.120 0.000 0.000 0.297 377 V C -0.381 175.432 176.094 -0.468 0.000 1.027 377 V CA -0.723 61.405 62.300 -0.287 0.000 0.855 377 V CB 1.668 33.408 31.823 -0.138 0.000 0.995 377 V HN 0.840 nan 8.190 nan 0.000 0.424 378 T N 5.402 119.801 114.554 -0.258 0.000 2.771 378 T HA 0.750 5.100 4.350 0.000 0.000 0.281 378 T C -0.889 173.930 174.700 0.198 0.000 0.982 378 T CA -0.182 61.888 62.100 -0.049 0.000 0.978 378 T CB 0.444 69.346 68.868 0.056 0.000 0.930 378 T HN 0.808 nan 8.240 nan 0.000 0.447 379 Y N 1.518 121.810 120.300 -0.014 0.000 2.744 379 Y HA 0.811 5.361 4.550 0.001 0.000 0.330 379 Y C -1.512 174.376 175.900 -0.020 0.000 1.263 379 Y CA -1.705 56.378 58.100 -0.028 0.000 1.065 379 Y CB 0.474 38.917 38.460 -0.027 0.000 1.306 379 Y HN 0.495 nan 8.280 nan 0.000 0.459 380 D N 0.366 120.656 120.400 -0.183 0.000 2.433 380 D HA 0.527 5.167 4.640 0.000 0.000 0.236 380 D C -1.371 174.593 176.300 -0.561 0.000 1.026 380 D CA -0.135 53.631 54.000 -0.390 0.000 0.884 380 D CB 1.894 42.591 40.800 -0.171 0.000 1.384 380 D HN 0.728 nan 8.370 nan 0.000 0.477 381 D N -0.757 119.168 120.400 -0.791 0.000 2.812 381 D HA 0.389 5.029 4.640 0.000 0.000 0.318 381 D C 0.389 176.146 176.300 -0.904 0.000 1.234 381 D CA -0.756 52.772 54.000 -0.788 0.000 0.989 381 D CB 0.313 41.017 40.800 -0.160 0.000 1.442 381 D HN 0.288 nan 8.370 nan 0.000 0.537 382 A N -0.404 122.090 122.820 -0.542 0.000 1.978 382 A HA -0.190 4.130 4.320 0.000 0.000 0.220 382 A C 1.883 179.469 177.584 0.002 0.000 1.170 382 A CA 2.132 54.037 52.037 -0.220 0.000 0.636 382 A CB -0.904 18.023 19.000 -0.121 0.000 0.810 382 A HN 0.664 nan 8.150 nan 0.000 0.448 383 E N 0.123 120.295 120.200 -0.048 0.000 2.046 383 E HA -0.141 4.209 4.350 0.000 0.000 0.190 383 E C 2.279 179.042 176.600 0.272 0.000 0.982 383 E CA 1.272 57.679 56.400 0.012 0.000 0.800 383 E CB -0.086 29.507 29.700 -0.177 0.000 0.756 383 E HN 0.740 nan 8.360 nan 0.000 0.449 384 S N 0.038 115.938 115.700 0.333 0.000 2.419 384 S HA -0.129 4.342 4.470 0.000 0.000 0.233 384 S C 1.740 176.613 174.600 0.454 0.000 1.016 384 S CA 0.627 59.108 58.200 0.468 0.000 0.974 384 S CB -0.471 62.813 63.200 0.141 0.000 0.786 384 S HN 0.201 nan 8.310 nan 0.000 0.492 385 F N 2.302 122.341 119.950 0.148 0.000 2.365 385 F HA 0.230 4.757 4.527 0.000 0.000 0.300 385 F C 2.236 178.054 175.800 0.030 0.000 1.090 385 F CA -0.062 58.014 58.000 0.125 0.000 1.408 385 F CB -0.725 38.349 39.000 0.123 0.000 1.060 385 F HN 0.274 nan 8.300 nan 0.000 0.534 386 K N -0.755 119.630 120.400 -0.024 0.000 2.057 386 K HA -0.188 4.132 4.320 0.000 0.000 0.207 386 K C 1.963 178.358 176.600 -0.341 0.000 1.049 386 K CA 1.677 57.603 56.287 -0.602 0.000 0.931 386 K CB -0.438 31.629 32.500 -0.723 0.000 0.714 386 K HN 0.211 nan 8.250 nan 0.000 0.440 387 Y N 1.269 121.625 120.300 0.094 0.000 2.200 387 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 387 Y C 2.133 178.130 175.900 0.162 0.000 1.137 387 Y CA 1.149 59.343 58.100 0.157 0.000 1.163 387 Y CB -0.126 38.450 38.460 0.194 0.000 0.988 387 Y HN -0.054 nan 8.280 nan 0.000 0.518 388 K N -0.094 120.473 120.400 0.278 0.000 2.097 388 K HA -0.112 4.208 4.320 0.000 0.000 0.205 388 K C 2.374 179.128 176.600 0.256 0.000 1.050 388 K CA 1.059 57.478 56.287 0.221 0.000 0.938 388 K CB -0.334 32.279 32.500 0.190 0.000 0.718 388 K HN 0.281 nan 8.250 nan 0.000 0.442 389 A N 1.821 124.735 122.820 0.158 0.000 1.898 389 A HA -0.191 4.130 4.320 0.000 0.000 0.216 389 A C 2.054 179.802 177.584 0.274 0.000 1.181 389 A CA 1.547 53.662 52.037 0.130 0.000 0.620 389 A CB -0.317 18.558 19.000 -0.208 0.000 0.819 389 A HN 0.213 nan 8.150 nan 0.000 0.442 390 K N -1.770 118.743 120.400 0.190 0.000 2.057 390 K HA -0.203 4.118 4.320 0.000 0.000 0.207 390 K C 1.894 178.663 176.600 0.282 0.000 1.049 390 K CA 1.674 58.089 56.287 0.213 0.000 0.931 390 K CB -0.401 32.188 32.500 0.149 0.000 0.714 390 K HN 0.494 nan 8.250 nan 0.000 0.440 391 Y N 1.339 121.757 120.300 0.197 0.000 2.128 391 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 391 Y C 1.775 177.785 175.900 0.183 0.000 1.154 391 Y CA 1.823 60.041 58.100 0.196 0.000 1.149 391 Y CB -0.112 38.437 38.460 0.149 0.000 0.976 391 Y HN 0.028 nan 8.280 nan 0.000 0.505 392 I N 0.065 120.841 120.570 0.342 0.000 2.264 392 I HA -0.353 3.817 4.170 0.000 0.000 0.248 392 I C 2.309 178.510 176.117 0.141 0.000 1.111 392 I CA 1.630 63.077 61.300 0.244 0.000 1.382 392 I CB -0.340 37.888 38.000 0.380 0.000 1.060 392 I HN 0.221 nan 8.210 nan 0.000 0.418 393 K N 0.269 120.792 120.400 0.206 0.000 2.007 393 K HA -0.159 4.162 4.320 0.000 0.000 0.206 393 K C 2.160 178.800 176.600 0.067 0.000 1.047 393 K CA 1.234 57.609 56.287 0.146 0.000 0.937 393 K CB -0.212 32.415 32.500 0.211 0.000 0.718 393 K HN 0.354 nan 8.250 nan 0.000 0.438 394 Q N 0.473 120.305 119.800 0.054 0.000 2.135 394 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 394 Q C 1.861 177.823 176.000 -0.063 0.000 0.981 394 Q CA 1.084 56.891 55.803 0.007 0.000 0.856 394 Q CB 0.103 28.856 28.738 0.025 0.000 0.902 394 Q HN 0.242 nan 8.270 nan 0.000 0.425 395 Q N 0.062 119.764 119.800 -0.163 0.000 2.403 395 Q HA 0.000 4.341 4.340 0.000 0.000 0.203 395 Q C -0.186 175.772 176.000 -0.071 0.000 0.932 395 Q CA 0.294 55.984 55.803 -0.188 0.000 0.945 395 Q CB 0.530 29.018 28.738 -0.417 0.000 1.045 395 Q HN 0.403 nan 8.270 nan 0.000 0.511 396 Q N 0.374 120.156 119.800 -0.031 0.000 2.468 396 Q HA -0.184 4.156 4.340 0.000 0.000 0.289 396 Q C -0.635 175.371 176.000 0.010 0.000 1.299 396 Q CA 0.202 56.005 55.803 -0.001 0.000 0.838 396 Q CB -1.930 26.811 28.738 0.004 0.000 1.195 396 Q HN 0.347 nan 8.270 nan 0.000 0.456 397 L N -1.557 119.674 121.223 0.012 0.000 2.456 397 L HA 0.265 4.605 4.340 0.000 0.000 0.257 397 L C 1.824 178.711 176.870 0.029 0.000 1.162 397 L CA 0.521 55.384 54.840 0.039 0.000 0.808 397 L CB 0.218 42.318 42.059 0.069 0.000 1.136 397 L HN 0.328 nan 8.230 nan 0.000 0.466 398 G N -0.447 108.396 108.800 0.071 0.000 2.484 398 G HA2 0.345 4.305 3.960 0.000 0.000 0.218 398 G HA3 0.345 4.305 3.960 0.000 0.000 0.218 398 G C 0.571 175.427 174.900 -0.072 0.000 1.130 398 G CA 0.766 45.929 45.100 0.105 0.000 0.784 398 G HN 0.951 nan 8.290 nan 0.000 0.543 399 G N -2.017 106.716 108.800 -0.112 0.000 2.373 399 G HA2 0.363 4.323 3.960 0.000 0.000 0.250 399 G HA3 0.363 4.323 3.960 0.000 0.000 0.250 399 G C -1.709 173.181 174.900 -0.017 0.000 1.304 399 G CA 0.129 45.109 45.100 -0.200 0.000 0.948 399 G HN 0.836 nan 8.290 nan 0.000 0.474 400 V N 1.238 121.182 119.914 0.050 0.000 2.876 400 V HA 0.877 4.997 4.120 0.000 0.000 0.312 400 V C -0.576 175.582 176.094 0.106 0.000 1.085 400 V CA -0.714 61.676 62.300 0.151 0.000 0.945 400 V CB 1.782 33.769 31.823 0.274 0.000 1.017 400 V HN 1.146 nan 8.190 nan 0.000 0.428 401 M N 6.847 126.531 119.600 0.141 0.000 2.591 401 M HA 0.698 5.179 4.480 0.000 0.000 0.306 401 M C -2.008 174.444 176.300 0.253 0.000 1.190 401 M CA -0.569 54.796 55.300 0.109 0.000 0.889 401 M CB 1.976 34.657 32.600 0.134 0.000 1.728 401 M HN 0.776 nan 8.290 nan 0.000 0.458 402 F N 1.664 121.652 119.950 0.062 0.000 2.619 402 F HA 0.736 5.263 4.527 0.000 0.000 0.308 402 F C -2.161 173.663 175.800 0.039 0.000 1.097 402 F CA -1.060 56.882 58.000 -0.096 0.000 0.953 402 F CB 1.171 39.794 39.000 -0.628 0.000 1.287 402 F HN 0.692 nan 8.300 nan 0.000 0.446 403 W N 5.364 126.690 121.300 0.045 0.000 2.475 403 W HA 0.561 5.221 4.660 0.000 0.000 0.320 403 W C -1.912 174.705 176.519 0.162 0.000 1.022 403 W CA -0.688 56.713 57.345 0.094 0.000 1.240 403 W CB 1.551 31.023 29.460 0.021 0.000 1.328 403 W HN 1.025 nan 8.180 nan 0.000 0.439 404 H N 2.025 120.927 119.070 -0.280 0.000 2.949 404 H HA 0.406 4.962 4.556 0.000 0.000 0.356 404 H C 0.553 175.762 175.328 -0.198 0.000 1.212 404 H CA -0.914 54.834 56.048 -0.500 0.000 1.136 404 H CB 1.222 30.201 29.762 -1.304 0.000 1.869 404 H HN 0.270 nan 8.280 nan 0.000 0.556 405 L N 0.491 121.743 121.223 0.048 0.000 2.051 405 L HA -0.133 4.207 4.340 0.000 0.000 0.214 405 L C 2.502 179.005 176.870 -0.613 0.000 1.076 405 L CA 1.917 56.797 54.840 0.066 0.000 0.758 405 L CB -0.657 41.584 42.059 0.304 0.000 0.890 405 L HN 1.028 nan 8.230 nan 0.000 0.433 406 G N -1.268 106.999 108.800 -0.888 0.000 2.535 406 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 406 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 406 G C 1.385 175.894 174.900 -0.651 0.000 1.122 406 G CA 0.237 44.556 45.100 -1.302 0.000 0.769 406 G HN 0.476 nan 8.290 nan 0.000 0.549 407 Q N -0.414 119.049 119.800 -0.561 0.000 2.356 407 Q HA 0.108 4.448 4.340 0.000 0.000 0.205 407 Q C 0.292 176.292 176.000 -0.000 0.000 0.901 407 Q CA -0.442 55.217 55.803 -0.241 0.000 0.938 407 Q CB 0.527 29.129 28.738 -0.227 0.000 1.081 407 Q HN 0.280 nan 8.270 nan 0.000 0.517 408 D N 1.728 122.167 120.400 0.065 0.000 2.360 408 D HA -0.026 4.614 4.640 0.000 0.000 0.242 408 D C -0.102 176.234 176.300 0.060 0.000 1.184 408 D CA -0.095 53.923 54.000 0.031 0.000 0.930 408 D CB 0.659 41.518 40.800 0.099 0.000 1.161 408 D HN 0.097 nan 8.370 nan 0.000 0.447 409 N N 0.842 119.603 118.700 0.102 0.000 2.317 409 N HA 0.027 4.768 4.740 0.000 0.000 0.245 409 N C 0.921 176.486 175.510 0.093 0.000 1.294 409 N CA -0.218 52.882 53.050 0.084 0.000 0.924 409 N CB 0.379 38.920 38.487 0.090 0.000 1.186 409 N HN 0.218 nan 8.380 nan 0.000 0.495 410 R N -0.296 120.254 120.500 0.084 0.000 2.139 410 R HA -0.067 4.274 4.340 0.000 0.000 0.243 410 R C 0.573 176.934 176.300 0.102 0.000 1.145 410 R CA 1.063 57.228 56.100 0.109 0.000 0.976 410 R CB -0.750 29.595 30.300 0.075 0.000 0.866 410 R HN 0.630 nan 8.270 nan 0.000 0.449 411 N N -0.269 118.473 118.700 0.070 0.000 2.467 411 N HA -0.034 4.707 4.740 0.000 0.000 0.184 411 N C 0.717 176.261 175.510 0.056 0.000 1.106 411 N CA 1.000 54.083 53.050 0.054 0.000 0.892 411 N CB 0.308 38.813 38.487 0.030 0.000 0.969 411 N HN 0.375 nan 8.380 nan 0.000 0.454 412 G N 1.473 110.318 108.800 0.074 0.000 2.246 412 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 412 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 412 G C 0.478 175.369 174.900 -0.016 0.000 1.055 412 G CA 0.402 45.544 45.100 0.070 0.000 0.851 412 G HN 0.219 nan 8.290 nan 0.000 0.500 413 D N -0.083 120.284 120.400 -0.055 0.000 2.117 413 D HA -0.072 4.568 4.640 0.000 0.000 0.197 413 D C 2.758 178.914 176.300 -0.240 0.000 0.987 413 D CA 1.148 55.076 54.000 -0.121 0.000 0.829 413 D CB -0.052 40.700 40.800 -0.081 0.000 0.961 413 D HN 0.560 nan 8.370 nan 0.000 0.460 414 L N 0.127 121.112 121.223 -0.397 0.000 2.056 414 L HA -0.140 4.200 4.340 0.000 0.000 0.207 414 L C 2.429 179.133 176.870 -0.277 0.000 1.078 414 L CA 0.470 54.997 54.840 -0.522 0.000 0.749 414 L CB -0.434 40.901 42.059 -1.207 0.000 0.901 414 L HN 0.088 nan 8.230 nan 0.000 0.433 415 L N 0.598 121.719 121.223 -0.169 0.000 2.046 415 L HA -0.123 4.217 4.340 0.000 0.000 0.208 415 L C 2.624 179.447 176.870 -0.080 0.000 1.077 415 L CA 2.009 56.827 54.840 -0.037 0.000 0.747 415 L CB -0.799 41.333 42.059 0.122 0.000 0.896 415 L HN 0.132 nan 8.230 nan 0.000 0.432 416 A N -0.448 122.307 122.820 -0.108 0.000 1.933 416 A HA -0.076 4.244 4.320 0.000 0.000 0.218 416 A C 2.453 179.857 177.584 -0.299 0.000 1.175 416 A CA 1.790 53.743 52.037 -0.140 0.000 0.628 416 A CB -1.108 17.826 19.000 -0.110 0.000 0.814 416 A HN 0.603 nan 8.150 nan 0.000 0.444 417 A N -0.172 122.406 122.820 -0.404 0.000 1.873 417 A HA -0.019 4.301 4.320 0.000 0.000 0.215 417 A C 2.168 179.062 177.584 -1.150 0.000 1.186 417 A CA 1.442 52.987 52.037 -0.819 0.000 0.616 417 A CB -0.634 18.017 19.000 -0.581 0.000 0.823 417 A HN 0.460 nan 8.150 nan 0.000 0.442 418 L N -0.498 120.364 121.223 -0.601 0.000 2.012 418 L HA -0.236 4.105 4.340 0.000 0.000 0.210 418 L C 2.457 179.069 176.870 -0.431 0.000 1.073 418 L CA 1.959 56.490 54.840 -0.515 0.000 0.748 418 L CB -0.626 41.286 42.059 -0.245 0.000 0.891 418 L HN 0.541 nan 8.230 nan 0.000 0.431 419 D N -0.036 120.236 120.400 -0.213 0.000 2.117 419 D HA -0.250 4.390 4.640 0.000 0.000 0.197 419 D C 2.295 178.523 176.300 -0.120 0.000 0.987 419 D CA 1.284 55.257 54.000 -0.045 0.000 0.829 419 D CB 0.042 40.839 40.800 -0.006 0.000 0.961 419 D HN 0.079 nan 8.370 nan 0.000 0.460 420 R N -1.191 119.120 120.500 -0.314 0.000 2.083 420 R HA -0.203 4.137 4.340 0.000 0.000 0.237 420 R C 2.007 178.155 176.300 -0.253 0.000 1.137 420 R CA 1.446 57.372 56.100 -0.291 0.000 0.951 420 R CB -0.501 29.547 30.300 -0.422 0.000 0.851 420 R HN 0.257 nan 8.270 nan 0.000 0.434 421 Y N -0.388 119.589 120.300 -0.539 0.000 2.274 421 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 421 Y C 1.899 177.704 175.900 -0.159 0.000 1.145 421 Y CA 0.710 58.433 58.100 -0.628 0.000 1.203 421 Y CB -0.501 37.523 38.460 -0.726 0.000 0.984 421 Y HN 0.075 nan 8.280 nan 0.000 0.533 422 F N -0.696 119.335 119.950 0.135 0.000 2.446 422 F HA 0.049 4.576 4.527 0.000 0.000 0.292 422 F C 1.618 177.487 175.800 0.115 0.000 1.096 422 F CA 0.590 58.668 58.000 0.129 0.000 1.438 422 F CB -0.263 38.789 39.000 0.088 0.000 1.107 422 F HN 0.048 nan 8.300 nan 0.000 0.546 423 N N -0.571 118.291 118.700 0.270 0.000 2.239 423 N HA 0.226 4.966 4.740 0.000 0.000 0.208 423 N C 0.461 176.059 175.510 0.147 0.000 1.200 423 N CA 0.281 53.444 53.050 0.188 0.000 0.895 423 N CB 0.399 38.978 38.487 0.153 0.000 1.085 423 N HN -0.005 nan 8.380 nan 0.000 0.500 424 A N 0.965 123.872 122.820 0.144 0.000 2.488 424 A HA 0.532 4.852 4.320 0.000 0.000 0.249 424 A C 1.382 179.060 177.584 0.156 0.000 1.083 424 A CA 0.207 52.324 52.037 0.133 0.000 0.768 424 A CB 0.415 19.490 19.000 0.125 0.000 1.017 424 A HN 0.246 nan 8.150 nan 0.000 0.496 425 A N 2.101 124.988 122.820 0.111 0.000 2.015 425 A HA -0.053 4.268 4.320 0.000 0.000 0.219 425 A C 1.225 178.865 177.584 0.093 0.000 1.163 425 A CA 1.665 53.758 52.037 0.093 0.000 0.646 425 A CB -0.354 18.686 19.000 0.067 0.000 0.806 425 A HN 0.862 nan 8.150 nan 0.000 0.448 426 D N -2.709 117.756 120.400 0.107 0.000 2.342 426 D HA 0.110 4.750 4.640 0.000 0.000 0.221 426 D C -0.073 176.314 176.300 0.145 0.000 1.101 426 D CA -0.316 53.743 54.000 0.098 0.000 0.837 426 D CB -0.503 40.344 40.800 0.078 0.000 0.938 426 D HN 0.416 nan 8.370 nan 0.000 0.508 427 Y N 1.137 121.469 120.300 0.053 0.000 2.335 427 Y HA 0.459 5.009 4.550 0.001 0.000 0.338 427 Y C -1.505 174.422 175.900 0.045 0.000 0.977 427 Y CA -1.541 56.597 58.100 0.063 0.000 1.114 427 Y CB 1.660 40.194 38.460 0.122 0.000 1.182 427 Y HN -0.183 nan 8.280 nan 0.000 0.463 428 D N 4.625 124.633 120.400 -0.654 0.000 2.421 428 D HA 0.159 4.800 4.640 0.000 0.000 0.254 428 D C -0.752 175.160 176.300 -0.647 0.000 1.238 428 D CA -0.588 53.125 54.000 -0.478 0.000 0.919 428 D CB 0.785 41.454 40.800 -0.219 0.000 1.152 428 D HN 0.679 nan 8.370 nan 0.000 0.552 429 D N 1.431 121.484 120.400 -0.579 0.000 2.342 429 D HA -0.033 4.607 4.640 0.000 0.000 0.221 429 D C 1.307 177.509 176.300 -0.163 0.000 1.101 429 D CA 0.092 53.860 54.000 -0.386 0.000 0.837 429 D CB -0.041 40.622 40.800 -0.229 0.000 0.938 429 D HN 0.203 nan 8.370 nan 0.000 0.508 430 S N 0.248 115.870 115.700 -0.129 0.000 2.402 430 S HA -0.254 4.216 4.470 0.000 0.000 0.233 430 S C 1.511 176.086 174.600 -0.041 0.000 1.030 430 S CA 0.884 59.050 58.200 -0.056 0.000 1.003 430 S CB -0.361 62.812 63.200 -0.044 0.000 0.813 430 S HN 0.202 nan 8.310 nan 0.000 0.477 431 Q N 0.376 120.138 119.800 -0.063 0.000 2.220 431 Q HA 0.413 4.754 4.340 0.000 0.000 0.205 431 Q C -0.174 175.814 176.000 -0.021 0.000 0.865 431 Q CA -0.268 55.515 55.803 -0.033 0.000 0.960 431 Q CB -0.035 28.681 28.738 -0.036 0.000 1.097 431 Q HN 0.525 nan 8.270 nan 0.000 0.493 432 L N 2.673 123.870 121.223 -0.043 0.000 2.477 432 L HA 0.068 4.408 4.340 0.000 0.000 0.272 432 L C 0.005 176.931 176.870 0.093 0.000 1.157 432 L CA 0.411 55.237 54.840 -0.023 0.000 0.889 432 L CB 0.419 42.398 42.059 -0.133 0.000 1.158 432 L HN -0.067 nan 8.230 nan 0.000 0.473 433 D N 5.519 126.019 120.400 0.167 0.000 2.325 433 D HA 0.034 4.675 4.640 0.000 0.000 0.251 433 D C 0.836 177.338 176.300 0.337 0.000 1.196 433 D CA -0.339 53.781 54.000 0.200 0.000 0.866 433 D CB 1.055 41.947 40.800 0.153 0.000 1.101 433 D HN 0.566 nan 8.370 nan 0.000 0.476 434 M N 2.478 122.252 119.600 0.289 0.000 2.686 434 M HA 0.107 4.587 4.480 0.000 0.000 0.246 434 M C 1.263 177.677 176.300 0.190 0.000 1.096 434 M CA 0.326 55.846 55.300 0.367 0.000 1.076 434 M CB -1.360 31.445 32.600 0.342 0.000 1.504 434 M HN 0.645 nan 8.290 nan 0.000 0.524 435 G N 0.717 109.580 108.800 0.105 0.000 2.782 435 G HA2 -0.224 3.737 3.960 0.000 0.000 0.228 435 G HA3 -0.224 3.737 3.960 0.000 0.000 0.228 435 G C 0.223 175.078 174.900 -0.076 0.000 1.372 435 G CA 0.081 45.194 45.100 0.022 0.000 0.862 435 G HN 0.424 nan 8.290 nan 0.000 0.547 436 T N -1.613 112.901 114.554 -0.068 0.000 3.228 436 T HA 0.606 4.956 4.350 0.000 0.000 0.278 436 T C 1.247 175.886 174.700 -0.103 0.000 1.014 436 T CA 1.038 63.082 62.100 -0.093 0.000 0.904 436 T CB 0.443 69.284 68.868 -0.043 0.000 1.110 436 T HN 1.935 nan 8.240 nan 0.000 0.541 437 G N 1.574 110.304 108.800 -0.115 0.000 2.664 437 G HA2 0.487 4.447 3.960 0.000 0.000 0.242 437 G HA3 0.487 4.447 3.960 0.000 0.000 0.242 437 G C -0.054 174.805 174.900 -0.068 0.000 1.225 437 G CA -0.871 44.208 45.100 -0.035 0.000 0.849 437 G HN 0.587 nan 8.290 nan 0.000 0.581 438 L N 0.664 121.905 121.223 0.031 0.000 2.462 438 L HA 0.255 4.596 4.340 0.000 0.000 0.272 438 L C 0.699 177.655 176.870 0.143 0.000 1.166 438 L CA -0.473 54.397 54.840 0.050 0.000 0.880 438 L CB 0.331 42.429 42.059 0.065 0.000 1.142 438 L HN 0.322 nan 8.230 nan 0.000 0.473 439 R N 1.958 122.511 120.500 0.089 0.000 2.404 439 R HA 0.246 4.586 4.340 0.000 0.000 0.291 439 R C -0.785 175.656 176.300 0.235 0.000 1.025 439 R CA -0.570 55.654 56.100 0.208 0.000 0.991 439 R CB 0.524 30.883 30.300 0.098 0.000 1.053 439 R HN 0.312 nan 8.270 nan 0.000 0.479 440 Y N 1.433 121.864 120.300 0.218 0.000 2.436 440 Y HA 0.076 4.626 4.550 0.000 0.000 0.336 440 Y C 0.688 176.663 175.900 0.125 0.000 1.049 440 Y CA 0.443 58.650 58.100 0.179 0.000 1.294 440 Y CB 0.763 39.344 38.460 0.201 0.000 1.179 440 Y HN 0.703 nan 8.280 nan 0.000 0.520 441 T N 1.881 116.263 114.554 -0.287 0.000 3.228 441 T HA 0.355 4.705 4.350 0.000 0.000 0.278 441 T C 0.690 175.243 174.700 -0.245 0.000 1.014 441 T CA -0.105 61.897 62.100 -0.163 0.000 0.904 441 T CB -0.397 68.408 68.868 -0.106 0.000 1.110 441 T HN 0.785 nan 8.240 nan 0.000 0.541 442 G N 0.936 109.466 108.800 -0.450 0.000 2.544 442 G HA2 0.466 4.426 3.960 0.000 0.000 0.242 442 G HA3 0.466 4.426 3.960 0.000 0.000 0.242 442 G C -0.726 174.127 174.900 -0.078 0.000 1.247 442 G CA -0.310 44.635 45.100 -0.258 0.000 0.840 442 G HN 0.668 nan 8.290 nan 0.000 0.578 443 V N 1.613 121.438 119.914 -0.148 0.000 2.623 443 V HA 0.850 4.970 4.120 0.000 0.000 0.304 443 V C 0.327 176.276 176.094 -0.242 0.000 1.054 443 V CA 0.133 62.354 62.300 -0.132 0.000 0.882 443 V CB 1.528 33.276 31.823 -0.124 0.000 1.002 443 V HN 1.147 nan 8.190 nan 0.000 0.424 444 G N 5.208 113.871 108.800 -0.227 0.000 2.471 444 G HA2 0.628 4.588 3.960 0.000 0.000 0.332 444 G HA3 0.628 4.588 3.960 0.000 0.000 0.332 444 G C -2.206 172.418 174.900 -0.461 0.000 1.176 444 G CA -1.679 43.154 45.100 -0.446 0.000 0.949 444 G HN 0.581 nan 8.290 nan 0.000 0.488 445 P HA -0.044 nan 4.420 nan 0.000 0.224 445 P C 1.463 178.595 177.300 -0.281 0.000 1.142 445 P CA 1.444 64.216 63.100 -0.547 0.000 0.778 445 P CB 0.336 31.578 31.700 -0.764 0.000 0.764 446 G N -0.858 107.825 108.800 -0.195 0.000 3.126 446 G HA2 -0.031 3.929 3.960 0.000 0.000 0.224 446 G HA3 -0.031 3.929 3.960 0.000 0.000 0.224 446 G C 0.548 175.438 174.900 -0.018 0.000 1.142 446 G CA -0.105 44.971 45.100 -0.040 0.000 0.759 446 G HN 0.335 nan 8.290 nan 0.000 0.550 447 N N 0.252 118.921 118.700 -0.051 0.000 2.595 447 N HA 0.120 4.860 4.740 0.000 0.000 0.291 447 N C -0.372 175.109 175.510 -0.048 0.000 1.706 447 N CA -0.324 52.712 53.050 -0.022 0.000 0.867 447 N CB -0.452 38.044 38.487 0.014 0.000 1.414 447 N HN 0.044 nan 8.380 nan 0.000 0.492 448 L N 1.388 122.571 121.223 -0.067 0.000 2.426 448 L HA 0.409 4.749 4.340 0.000 0.000 0.271 448 L C -1.653 175.183 176.870 -0.056 0.000 1.169 448 L CA -1.426 53.367 54.840 -0.077 0.000 0.836 448 L CB 0.323 42.333 42.059 -0.083 0.000 1.112 448 L HN 0.047 nan 8.230 nan 0.000 0.465 449 P HA 0.137 nan 4.420 nan 0.000 0.276 449 P C -0.593 176.678 177.300 -0.050 0.000 1.252 449 P CA -0.534 62.540 63.100 -0.043 0.000 0.802 449 P CB 0.974 32.651 31.700 -0.037 0.000 1.035 450 I N 1.902 122.446 120.570 -0.044 0.000 2.556 450 I HA 0.161 4.331 4.170 0.000 0.000 0.284 450 I C 0.990 177.083 176.117 -0.039 0.000 1.114 450 I CA 0.618 61.889 61.300 -0.049 0.000 1.418 450 I CB -0.507 37.469 38.000 -0.041 0.000 1.394 450 I HN 0.390 nan 8.210 nan 0.000 0.552 451 M N 4.562 124.138 119.600 -0.040 0.000 2.667 451 M HA 0.426 4.906 4.480 0.000 0.000 0.286 451 M C -0.620 175.672 176.300 -0.013 0.000 1.270 451 M CA -0.639 54.648 55.300 -0.023 0.000 0.826 451 M CB 2.762 35.349 32.600 -0.021 0.000 1.743 451 M HN 0.383 nan 8.290 nan 0.000 0.460 452 T N 1.167 115.723 114.554 0.003 0.000 2.881 452 T HA 0.845 5.195 4.350 0.000 0.000 0.290 452 T C -1.383 173.337 174.700 0.033 0.000 1.000 452 T CA -0.670 61.438 62.100 0.013 0.000 0.978 452 T CB 1.721 70.595 68.868 0.010 0.000 0.997 452 T HN 0.757 nan 8.240 nan 0.000 0.443 453 A N 4.015 126.864 122.820 0.048 0.000 2.612 453 A HA 0.860 5.180 4.320 0.000 0.000 0.293 453 A C -3.136 174.496 177.584 0.081 0.000 1.075 453 A CA -1.639 50.441 52.037 0.071 0.000 0.680 453 A CB 0.754 19.810 19.000 0.093 0.000 1.279 453 A HN 0.563 nan 8.150 nan 0.000 0.411 454 P HA 0.370 nan 4.420 nan 0.000 0.267 454 P C 0.036 177.405 177.300 0.115 0.000 1.200 454 P CA 0.335 63.492 63.100 0.095 0.000 0.772 454 P CB 0.597 32.362 31.700 0.108 0.000 0.855 455 A N 2.954 125.837 122.820 0.106 0.000 2.445 455 A HA 0.127 4.447 4.320 0.000 0.000 0.242 455 A C -0.315 177.362 177.584 0.154 0.000 1.075 455 A CA -0.150 51.969 52.037 0.137 0.000 0.777 455 A CB -0.521 18.547 19.000 0.112 0.000 1.013 455 A HN 0.568 nan 8.150 nan 0.000 0.493 456 Y N 2.211 122.535 120.300 0.040 0.000 2.610 456 Y HA 0.320 4.871 4.550 0.000 0.000 0.332 456 Y C -0.205 175.726 175.900 0.051 0.000 1.201 456 Y CA 0.410 58.467 58.100 -0.071 0.000 1.465 456 Y CB 0.471 38.679 38.460 -0.419 0.000 1.283 456 Y HN 0.357 nan 8.280 nan 0.000 0.563 457 V N 9.219 128.755 119.914 -0.630 0.000 2.326 457 V HA 0.297 4.417 4.120 0.000 0.000 0.281 457 V C -2.224 173.402 176.094 -0.781 0.000 1.015 457 V CA -2.115 59.891 62.300 -0.489 0.000 0.823 457 V CB 1.134 32.841 31.823 -0.195 0.000 1.009 457 V HN 0.739 nan 8.190 nan 0.000 0.436 458 P HA 0.220 nan 4.420 nan 0.000 0.265 458 P C 1.031 178.242 177.300 -0.148 0.000 1.193 458 P CA 1.329 64.260 63.100 -0.282 0.000 0.765 458 P CB 0.660 32.339 31.700 -0.034 0.000 0.823 459 G N 1.151 109.924 108.800 -0.046 0.000 2.176 459 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 459 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 459 G C 0.265 175.127 174.900 -0.064 0.000 0.979 459 G CA 0.047 45.130 45.100 -0.029 0.000 0.641 459 G HN 0.605 nan 8.290 nan 0.000 0.530 460 T N 1.324 115.807 114.554 -0.119 0.000 2.907 460 T HA 0.599 4.949 4.350 0.000 0.000 0.284 460 T C 0.132 174.713 174.700 -0.198 0.000 1.004 460 T CA 0.332 62.284 62.100 -0.246 0.000 1.063 460 T CB 1.675 70.246 68.868 -0.495 0.000 0.992 460 T HN 0.160 nan 8.240 nan 0.000 0.483 461 T N 3.069 117.473 114.554 -0.252 0.000 2.758 461 T HA 0.441 4.791 4.350 0.000 0.000 0.285 461 T C -0.924 173.610 174.700 -0.278 0.000 0.981 461 T CA -0.347 61.685 62.100 -0.113 0.000 0.965 461 T CB 0.069 68.927 68.868 -0.017 0.000 0.927 461 T HN 0.371 nan 8.240 nan 0.000 0.448 462 Y N 1.558 121.865 120.300 0.012 0.000 2.361 462 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 462 Y C 0.730 176.526 175.900 -0.173 0.000 1.101 462 Y CA -0.934 57.140 58.100 -0.044 0.000 1.137 462 Y CB 0.959 39.435 38.460 0.026 0.000 1.207 462 Y HN 0.764 nan 8.280 nan 0.000 0.463 463 A N 2.447 125.247 122.820 -0.034 0.000 2.272 463 A HA 0.267 4.587 4.320 0.000 0.000 0.275 463 A C -0.145 177.370 177.584 -0.115 0.000 1.096 463 A CA -0.741 51.213 52.037 -0.138 0.000 0.822 463 A CB 0.319 19.245 19.000 -0.123 0.000 1.088 463 A HN 0.798 nan 8.150 nan 0.000 0.495 464 Q N -0.549 119.182 119.800 -0.115 0.000 2.361 464 Q HA 0.361 4.701 4.340 0.000 0.000 0.276 464 Q C 1.094 177.048 176.000 -0.077 0.000 1.022 464 Q CA 1.187 56.929 55.803 -0.102 0.000 0.898 464 Q CB 0.172 28.894 28.738 -0.025 0.000 1.246 464 Q HN 1.834 nan 8.270 nan 0.000 0.410 465 G N 1.947 110.689 108.800 -0.097 0.000 2.179 465 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 465 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 465 G C 0.193 175.086 174.900 -0.012 0.000 0.977 465 G CA 0.099 45.173 45.100 -0.045 0.000 0.641 465 G HN 1.031 nan 8.290 nan 0.000 0.533 466 A N -0.157 122.654 122.820 -0.014 0.000 2.445 466 A HA 0.669 4.989 4.320 0.000 0.000 0.242 466 A C 0.325 177.983 177.584 0.123 0.000 1.075 466 A CA 0.405 52.492 52.037 0.085 0.000 0.777 466 A CB 0.353 19.473 19.000 0.200 0.000 1.013 466 A HN 0.954 nan 8.150 nan 0.000 0.493 467 L N 2.350 123.670 121.223 0.162 0.000 2.341 467 L HA 0.680 5.021 4.340 0.000 0.000 0.278 467 L C -0.244 176.739 176.870 0.187 0.000 1.005 467 L CA -0.740 54.211 54.840 0.185 0.000 0.818 467 L CB 1.903 44.035 42.059 0.122 0.000 1.259 467 L HN 0.700 nan 8.230 nan 0.000 0.418 468 V N -0.539 119.493 119.914 0.197 0.000 3.159 468 V HA 0.808 4.928 4.120 0.000 0.000 0.308 468 V C -0.379 175.827 176.094 0.187 0.000 1.190 468 V CA -0.718 61.657 62.300 0.126 0.000 1.037 468 V CB 2.019 33.814 31.823 -0.047 0.000 1.060 468 V HN 0.738 nan 8.190 nan 0.000 0.437 469 S N 1.663 117.473 115.700 0.184 0.000 2.509 469 S HA 0.861 5.331 4.470 0.000 0.000 0.297 469 S C -1.099 173.690 174.600 0.315 0.000 1.118 469 S CA -0.549 57.788 58.200 0.229 0.000 1.074 469 S CB 1.322 64.600 63.200 0.129 0.000 1.038 469 S HN 1.671 nan 8.310 nan 0.000 0.498 470 Y N 1.216 121.642 120.300 0.210 0.000 2.376 470 Y HA 0.250 4.800 4.550 0.000 0.000 0.321 470 Y C -0.529 175.521 175.900 0.251 0.000 1.189 470 Y CA -0.471 57.691 58.100 0.104 0.000 1.069 470 Y CB 1.167 39.484 38.460 -0.238 0.000 1.292 470 Y HN 0.958 nan 8.280 nan 0.000 0.430 471 Q N 4.273 123.876 119.800 -0.328 0.000 2.434 471 Q HA -0.250 4.090 4.340 0.000 0.000 0.299 471 Q C 1.033 177.047 176.000 0.023 0.000 1.286 471 Q CA 1.453 57.136 55.803 -0.199 0.000 0.872 471 Q CB -1.608 26.975 28.738 -0.258 0.000 1.193 471 Q HN 1.592 nan 8.270 nan 0.000 0.466 472 G N -2.145 106.617 108.800 -0.063 0.000 2.175 472 G HA2 -0.328 3.633 3.960 0.000 0.000 0.244 472 G HA3 -0.328 3.633 3.960 0.000 0.000 0.244 472 G C -0.311 174.265 174.900 -0.540 0.000 0.982 472 G CA 0.371 45.305 45.100 -0.276 0.000 0.641 472 G HN 0.392 nan 8.290 nan 0.000 0.527 473 Y N -1.327 118.969 120.300 -0.007 0.000 2.605 473 Y HA 0.655 5.205 4.550 0.001 0.000 0.343 473 Y C 0.236 176.046 175.900 -0.150 0.000 1.036 473 Y CA -1.159 56.812 58.100 -0.214 0.000 1.065 473 Y CB 2.144 40.227 38.460 -0.627 0.000 1.288 473 Y HN 0.087 nan 8.280 nan 0.000 0.481 474 V N 1.427 121.284 119.914 -0.095 0.000 2.427 474 V HA 0.306 4.427 4.120 0.000 0.000 0.286 474 V C -1.277 174.744 176.094 -0.121 0.000 1.034 474 V CA -0.839 61.465 62.300 0.007 0.000 0.893 474 V CB 0.570 32.395 31.823 0.003 0.000 0.982 474 V HN 0.634 nan 8.190 nan 0.000 0.452 475 W N 2.753 124.084 121.300 0.050 0.000 2.761 475 W HA 0.710 5.370 4.660 0.000 0.000 0.340 475 W C -0.126 176.533 176.519 0.233 0.000 1.072 475 W CA -0.590 56.820 57.345 0.108 0.000 1.215 475 W CB 1.389 30.868 29.460 0.031 0.000 1.420 475 W HN 0.420 nan 8.180 nan 0.000 0.519 476 Q N 1.348 121.403 119.800 0.425 0.000 2.337 476 Q HA 0.487 4.827 4.340 0.000 0.000 0.266 476 Q C -0.118 175.882 176.000 -0.001 0.000 1.023 476 Q CA -0.591 55.335 55.803 0.206 0.000 0.829 476 Q CB 1.840 30.625 28.738 0.078 0.000 1.306 476 Q HN 0.549 nan 8.270 nan 0.000 0.449 477 T N 0.518 114.862 114.554 -0.350 0.000 2.884 477 T HA 0.284 4.635 4.350 0.000 0.000 0.298 477 T C 0.416 174.839 174.700 -0.461 0.000 0.998 477 T CA -0.473 61.157 62.100 -0.782 0.000 1.124 477 T CB 1.060 69.363 68.868 -0.941 0.000 0.931 477 T HN 0.683 nan 8.240 nan 0.000 0.531 478 K N 1.532 121.591 120.400 -0.569 0.000 2.393 478 K HA 0.237 4.557 4.320 0.000 0.000 0.193 478 K C -0.238 176.384 176.600 0.037 0.000 1.026 478 K CA -0.131 56.026 56.287 -0.218 0.000 1.064 478 K CB 0.211 32.651 32.500 -0.100 0.000 0.833 478 K HN 0.850 nan 8.250 nan 0.000 0.521 479 W N -1.600 119.614 121.300 -0.142 0.000 2.923 479 W HA 0.590 5.250 4.660 0.001 0.000 0.373 479 W C -0.396 176.053 176.519 -0.116 0.000 1.205 479 W CA -1.440 55.847 57.345 -0.096 0.000 1.180 479 W CB -0.139 29.285 29.460 -0.061 0.000 1.477 479 W HN -0.177 nan 8.180 nan 0.000 0.581 480 G N -1.029 107.925 108.800 0.256 0.000 2.535 480 G HA2 0.456 4.416 3.960 0.000 0.000 0.303 480 G HA3 0.456 4.416 3.960 0.000 0.000 0.303 480 G C -1.143 173.870 174.900 0.189 0.000 1.237 480 G CA -0.722 44.415 45.100 0.061 0.000 0.986 480 G HN 1.028 nan 8.290 nan 0.000 0.494 481 Y N -2.256 118.083 120.300 0.065 0.000 3.168 481 Y HA -0.161 4.389 4.550 0.001 0.000 0.207 481 Y C 0.542 176.487 175.900 0.075 0.000 1.280 481 Y CA -0.279 57.861 58.100 0.068 0.000 1.235 481 Y CB -1.657 36.850 38.460 0.078 0.000 1.370 481 Y HN 0.186 nan 8.280 nan 0.000 0.537 482 I N 1.153 121.772 120.570 0.081 0.000 2.379 482 I HA 0.066 4.236 4.170 0.000 0.000 0.290 482 I C 1.408 177.668 176.117 0.237 0.000 1.063 482 I CA 0.748 62.081 61.300 0.055 0.000 1.351 482 I CB 0.822 38.658 38.000 -0.274 0.000 1.410 482 I HN 0.416 nan 8.210 nan 0.000 0.505 483 T N 0.354 115.046 114.554 0.230 0.000 3.044 483 T HA 0.132 4.482 4.350 0.000 0.000 0.260 483 T C 0.718 175.577 174.700 0.264 0.000 1.019 483 T CA -0.330 61.916 62.100 0.244 0.000 0.921 483 T CB 0.031 68.998 68.868 0.165 0.000 1.053 483 T HN 0.530 nan 8.240 nan 0.000 0.533 484 S N 1.265 117.123 115.700 0.263 0.000 2.632 484 S HA 0.796 5.266 4.470 0.000 0.000 0.271 484 S C 0.239 174.925 174.600 0.143 0.000 1.260 484 S CA -0.791 57.524 58.200 0.192 0.000 1.010 484 S CB 1.163 64.454 63.200 0.152 0.000 0.965 484 S HN 0.607 nan 8.310 nan 0.000 0.534 485 A N 1.654 124.336 122.820 -0.230 0.000 2.316 485 A HA 0.700 5.021 4.320 0.000 0.000 0.284 485 A C -2.638 174.157 177.584 -1.316 0.000 1.115 485 A CA -2.035 49.383 52.037 -1.030 0.000 0.812 485 A CB -0.588 17.919 19.000 -0.821 0.000 1.064 485 A HN 0.655 nan 8.150 nan 0.000 0.489 486 P HA 0.428 nan 4.420 nan 0.000 0.268 486 P C 0.729 177.121 177.300 -1.514 0.000 1.205 486 P CA 1.248 62.925 63.100 -2.372 0.000 0.771 486 P CB 0.917 30.843 31.700 -2.957 0.000 0.858 487 G N 0.565 108.579 108.800 -1.309 0.000 2.384 487 G HA2 -0.091 3.869 3.960 0.000 0.000 0.150 487 G HA3 -0.091 3.869 3.960 0.000 0.000 0.150 487 G C 0.952 175.749 174.900 -0.171 0.000 1.269 487 G CA 0.086 44.835 45.100 -0.585 0.000 1.094 487 G HN 0.228 nan 8.290 nan 0.000 0.467 488 S N 0.302 115.972 115.700 -0.049 0.000 2.382 488 S HA 0.011 4.481 4.470 0.000 0.000 0.228 488 S C 0.981 175.610 174.600 0.049 0.000 1.027 488 S CA 1.505 59.728 58.200 0.037 0.000 0.991 488 S CB -0.472 62.753 63.200 0.041 0.000 0.823 488 S HN 0.770 nan 8.310 nan 0.000 0.469 489 D N 1.314 121.719 120.400 0.009 0.000 2.752 489 D HA -0.049 4.591 4.640 0.000 0.000 0.225 489 D C 1.241 177.601 176.300 0.100 0.000 1.104 489 D CA 0.652 54.688 54.000 0.060 0.000 0.832 489 D CB 0.656 41.488 40.800 0.054 0.000 1.161 489 D HN 0.190 nan 8.370 nan 0.000 0.505 490 S N 2.957 118.743 115.700 0.142 0.000 2.440 490 S HA -0.233 4.238 4.470 0.000 0.000 0.238 490 S C 1.993 176.598 174.600 0.009 0.000 1.010 490 S CA 0.710 59.023 58.200 0.187 0.000 0.972 490 S CB -0.345 63.054 63.200 0.332 0.000 0.774 490 S HN 0.584 nan 8.310 nan 0.000 0.501 491 A N 0.203 122.863 122.820 -0.267 0.000 2.067 491 A HA 0.182 4.502 4.320 0.000 0.000 0.219 491 A C 0.501 177.555 177.584 -0.883 0.000 1.158 491 A CA 0.218 51.574 52.037 -1.134 0.000 0.661 491 A CB -0.529 17.803 19.000 -1.114 0.000 0.801 491 A HN 0.708 nan 8.150 nan 0.000 0.452 492 W N -1.264 119.837 121.300 -0.331 0.000 2.496 492 W HA 0.579 5.240 4.660 0.000 0.000 0.327 492 W C -0.514 176.062 176.519 0.093 0.000 1.086 492 W CA -0.840 56.412 57.345 -0.155 0.000 1.222 492 W CB 1.183 30.489 29.460 -0.258 0.000 1.304 492 W HN 0.060 nan 8.180 nan 0.000 0.547 493 L N 3.773 125.230 121.223 0.388 0.000 2.325 493 L HA 0.452 4.793 4.340 0.000 0.000 0.281 493 L C -0.239 176.707 176.870 0.126 0.000 1.004 493 L CA -1.116 53.858 54.840 0.223 0.000 0.823 493 L CB 0.943 43.045 42.059 0.071 0.000 1.236 493 L HN 0.265 nan 8.230 nan 0.000 0.415 494 K N 3.577 123.842 120.400 -0.224 0.000 2.412 494 K HA 0.214 4.535 4.320 0.000 0.000 0.284 494 K C 0.639 177.010 176.600 -0.382 0.000 1.046 494 K CA 0.374 56.220 56.287 -0.735 0.000 0.999 494 K CB 0.787 32.648 32.500 -1.065 0.000 0.941 494 K HN 0.687 nan 8.250 nan 0.000 0.474 495 V N -0.156 119.588 119.914 -0.283 0.000 3.548 495 V HA 0.385 4.505 4.120 0.000 0.000 0.279 495 V C 0.532 176.545 176.094 -0.135 0.000 1.446 495 V CA 0.200 62.401 62.300 -0.165 0.000 1.023 495 V CB 0.702 32.478 31.823 -0.079 0.000 0.820 495 V HN 0.709 nan 8.190 nan 0.000 0.438 496 G N -0.124 108.594 108.800 -0.137 0.000 2.608 496 G HA2 0.644 4.605 3.960 0.000 0.000 0.291 496 G HA3 0.644 4.605 3.960 0.000 0.000 0.291 496 G C -1.655 173.205 174.900 -0.067 0.000 1.425 496 G CA -1.136 43.913 45.100 -0.085 0.000 0.787 496 G HN 0.159 nan 8.290 nan 0.000 0.484 497 R N -0.581 119.862 120.500 -0.095 0.000 2.532 497 R HA 0.603 4.943 4.340 0.000 0.000 0.295 497 R C -0.521 175.680 176.300 -0.165 0.000 0.968 497 R CA -0.681 55.300 56.100 -0.197 0.000 0.916 497 R CB 2.347 32.530 30.300 -0.196 0.000 1.124 497 R HN 0.287 nan 8.270 nan 0.000 0.463 498 V N 2.998 122.786 119.914 -0.210 0.000 2.583 498 V HA 0.233 4.353 4.120 0.000 0.000 0.287 498 V C 0.753 176.774 176.094 -0.122 0.000 1.051 498 V CA -0.211 62.011 62.300 -0.129 0.000 1.010 498 V CB 1.274 33.026 31.823 -0.117 0.000 0.988 498 V HN 0.956 nan 8.190 nan 0.000 0.478 499 A N 0.000 122.773 122.820 -0.078 0.000 2.254 499 A HA 0.000 4.320 4.320 0.000 0.000 0.244 499 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 499 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486