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 3kyd_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRGLPRELAE AVAGGRVLVV GAGGIGCELL KNLVLTGFSH IDLIDLDTID DATA SEQUENCE VSNLNRQFLF QKKHVGRSKA QVAKESVLQF YPKANIVAYH DSIMNPDYNV DATA SEQUENCE EFFRQFILVM NALDNRAARN HVNRMCLAAD VPLIESGTAG YLGQVTTIKK DATA SEQUENCE GVTECYECHP KPTQRTFPGC TIRNTPSEPI HCIVWAKYLF NQLFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXTKEW AKSTGYDPVK DATA SEQUENCE LFTKLFKDDI RYLLTMDKLW RKRKPPVPLD WAEVQSQXXX XXXXXXXXXX DATA SEQUENCE XXXXXDQQVL DVKSYARLFS KSIETLRVHL AEKXXXXXXX XDKDDPSAMD DATA SEQUENCE FVTSAANLRM HIFSMNMKSR FDIKSMAGNI IPAIATTNAV IAGLIVLEGL DATA SEQUENCE KILSGKIDQC RTIFLNKQPN PRKKLLVPCA LDPPNPNCYV CASKPEVTVR DATA SEQUENCE LNVHKVTVLT LQDKIVKEKF AMVAPDVQIE DGKGTILISS EEGETEANNH DATA SEQUENCE KKLSEFGIRN GSRLQADDFL QDYTLLINIL HSEDLGKDVE FEVVG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.209 58.200 0.015 0.000 1.107 4 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 5 R N 0.605 121.109 120.500 0.007 0.000 2.598 5 R HA 0.676 5.017 4.340 0.001 0.000 0.279 5 R C 0.645 176.950 176.300 0.008 0.000 0.984 5 R CA 0.233 56.330 56.100 -0.005 0.000 0.999 5 R CB 1.401 31.697 30.300 -0.007 0.000 1.114 5 R HN 0.401 nan 8.270 nan 0.000 0.493 6 G N 2.541 111.342 108.800 0.002 0.000 3.988 6 G HA2 0.140 4.101 3.960 0.001 0.000 0.195 6 G HA3 0.140 4.101 3.960 0.001 0.000 0.195 6 G C -1.224 173.678 174.900 0.003 0.000 1.060 6 G CA -0.176 44.929 45.100 0.009 0.000 0.847 6 G HN 0.365 nan 8.290 nan 0.000 0.515 7 L N -2.186 119.033 121.223 -0.006 0.000 2.469 7 L HA 0.786 5.127 4.340 0.001 0.000 0.256 7 L C -2.946 173.915 176.870 -0.015 0.000 1.006 7 L CA -2.608 52.227 54.840 -0.008 0.000 0.832 7 L CB 0.327 42.380 42.059 -0.009 0.000 1.421 7 L HN -0.285 nan 8.230 nan 0.000 0.410 8 P HA 0.030 nan 4.420 nan 0.000 0.266 8 P C 0.634 177.922 177.300 -0.021 0.000 1.180 8 P CA -0.026 63.066 63.100 -0.013 0.000 0.765 8 P CB 0.555 32.249 31.700 -0.010 0.000 0.806 9 R N 2.723 123.212 120.500 -0.018 0.000 2.113 9 R HA -0.272 4.069 4.340 0.001 0.000 0.244 9 R C 1.878 178.161 176.300 -0.028 0.000 1.142 9 R CA 2.308 58.395 56.100 -0.022 0.000 0.953 9 R CB -0.401 29.889 30.300 -0.016 0.000 0.860 9 R HN 0.575 nan 8.270 nan 0.000 0.438 10 E N 0.262 120.448 120.200 -0.023 0.000 2.085 10 E HA -0.210 4.141 4.350 0.001 0.000 0.194 10 E C 2.158 178.737 176.600 -0.035 0.000 0.994 10 E CA 1.211 57.596 56.400 -0.025 0.000 0.801 10 E CB -0.103 29.586 29.700 -0.017 0.000 0.743 10 E HN 0.432 nan 8.360 nan 0.000 0.453 11 L N -0.006 121.195 121.223 -0.037 0.000 2.072 11 L HA -0.106 4.234 4.340 0.001 0.000 0.205 11 L C 2.442 179.259 176.870 -0.089 0.000 1.079 11 L CA 1.215 56.025 54.840 -0.051 0.000 0.752 11 L CB -0.291 41.745 42.059 -0.037 0.000 0.906 11 L HN 0.216 nan 8.230 nan 0.000 0.436 12 A N -0.435 122.337 122.820 -0.080 0.000 1.902 12 A HA -0.231 4.090 4.320 0.001 0.000 0.217 12 A C 2.050 179.568 177.584 -0.110 0.000 1.181 12 A CA 1.709 53.684 52.037 -0.103 0.000 0.623 12 A CB -0.470 18.488 19.000 -0.070 0.000 0.818 12 A HN 0.538 nan 8.150 nan 0.000 0.443 13 E N -0.350 119.804 120.200 -0.076 0.000 2.152 13 E HA -0.048 4.302 4.350 0.001 0.000 0.192 13 E C 2.285 178.842 176.600 -0.071 0.000 0.983 13 E CA 0.704 57.066 56.400 -0.063 0.000 0.818 13 E CB -0.231 29.444 29.700 -0.041 0.000 0.758 13 E HN 0.625 nan 8.360 nan 0.000 0.467 14 A N 1.002 123.775 122.820 -0.079 0.000 1.877 14 A HA -0.127 4.193 4.320 0.001 0.000 0.216 14 A C 2.472 179.979 177.584 -0.129 0.000 1.186 14 A CA 1.065 53.056 52.037 -0.076 0.000 0.620 14 A CB -0.582 18.383 19.000 -0.057 0.000 0.822 14 A HN 0.110 nan 8.150 nan 0.000 0.443 15 V N -0.402 119.367 119.914 -0.242 0.000 2.453 15 V HA -0.155 3.966 4.120 0.001 0.000 0.247 15 V C 2.985 178.851 176.094 -0.379 0.000 1.048 15 V CA 1.770 63.756 62.300 -0.524 0.000 1.049 15 V CB -0.827 30.517 31.823 -0.798 0.000 0.672 15 V HN 0.603 nan 8.190 nan 0.000 0.457 16 A N -0.055 122.637 122.820 -0.212 0.000 1.968 16 A HA 0.025 4.345 4.320 0.001 0.000 0.217 16 A C 2.258 179.867 177.584 0.042 0.000 1.169 16 A CA 1.692 53.671 52.037 -0.098 0.000 0.638 16 A CB -0.675 18.275 19.000 -0.084 0.000 0.812 16 A HN 0.535 nan 8.150 nan 0.000 0.446 17 G N -0.769 108.036 108.800 0.008 0.000 2.719 17 G HA2 0.378 4.338 3.960 0.001 0.000 0.211 17 G HA3 0.378 4.338 3.960 0.001 0.000 0.211 17 G C 0.875 175.767 174.900 -0.013 0.000 1.140 17 G CA 0.628 45.736 45.100 0.013 0.000 0.790 17 G HN 0.731 nan 8.290 nan 0.000 0.529 18 G N -0.393 108.418 108.800 0.019 0.000 2.684 18 G HA2 0.452 4.413 3.960 0.001 0.000 0.255 18 G HA3 0.452 4.413 3.960 0.001 0.000 0.255 18 G C -0.440 174.536 174.900 0.126 0.000 1.219 18 G CA -0.628 44.503 45.100 0.051 0.000 0.901 18 G HN 0.371 nan 8.290 nan 0.000 0.548 19 R N -0.993 119.593 120.500 0.143 0.000 2.575 19 R HA 0.538 4.879 4.340 0.001 0.000 0.293 19 R C -0.801 175.717 176.300 0.363 0.000 0.983 19 R CA -0.615 55.627 56.100 0.236 0.000 0.887 19 R CB 1.932 32.288 30.300 0.094 0.000 1.184 19 R HN 0.578 nan 8.270 nan 0.000 0.445 20 V N 1.789 121.899 119.914 0.326 0.000 2.914 20 V HA 0.695 4.816 4.120 0.001 0.000 0.314 20 V C -1.317 174.635 176.094 -0.238 0.000 1.084 20 V CA -1.138 61.218 62.300 0.093 0.000 0.963 20 V CB 1.819 33.638 31.823 -0.007 0.000 1.025 20 V HN 0.650 nan 8.190 nan 0.000 0.432 21 L N 3.594 124.441 121.223 -0.627 0.000 2.341 21 L HA 0.815 5.156 4.340 0.001 0.000 0.278 21 L C -0.651 175.962 176.870 -0.428 0.000 1.005 21 L CA -0.221 54.113 54.840 -0.843 0.000 0.818 21 L CB 1.832 42.920 42.059 -1.618 0.000 1.259 21 L HN 0.662 nan 8.230 nan 0.000 0.418 22 V N 5.797 125.537 119.914 -0.289 0.000 2.384 22 V HA 0.468 4.589 4.120 0.001 0.000 0.287 22 V C -0.470 175.534 176.094 -0.150 0.000 1.020 22 V CA -0.708 61.481 62.300 -0.185 0.000 0.850 22 V CB 1.711 33.456 31.823 -0.130 0.000 0.987 22 V HN 0.506 nan 8.190 nan 0.000 0.436 23 V N 3.923 123.759 119.914 -0.130 0.000 2.328 23 V HA 0.898 5.019 4.120 0.001 0.000 0.278 23 V C 0.595 176.649 176.094 -0.067 0.000 1.021 23 V CA 0.139 62.379 62.300 -0.100 0.000 0.838 23 V CB 0.595 32.370 31.823 -0.080 0.000 0.999 23 V HN 1.294 nan 8.190 nan 0.000 0.447 24 G N 3.924 112.694 108.800 -0.049 0.000 3.067 24 G HA2 0.361 4.322 3.960 0.001 0.000 0.686 24 G HA3 0.361 4.322 3.960 0.001 0.000 0.686 24 G C -0.263 174.637 174.900 0.000 0.000 1.119 24 G CA -0.214 44.872 45.100 -0.023 0.000 0.790 24 G HN 1.604 nan 8.290 nan 0.000 0.605 25 A N 1.532 124.375 122.820 0.040 0.000 2.705 25 A HA 0.812 5.133 4.320 0.001 0.000 0.294 25 A C 1.286 178.971 177.584 0.168 0.000 1.039 25 A CA 1.055 53.145 52.037 0.089 0.000 1.005 25 A CB -0.107 18.966 19.000 0.122 0.000 1.192 25 A HN 2.127 nan 8.150 nan 0.000 0.513 26 G N -0.144 108.721 108.800 0.109 0.000 2.928 26 G HA2 0.408 4.368 3.960 0.001 0.000 0.163 26 G HA3 0.408 4.368 3.960 0.001 0.000 0.163 26 G C 1.196 176.141 174.900 0.075 0.000 1.573 26 G CA 0.393 45.575 45.100 0.137 0.000 1.084 26 G HN 0.561 nan 8.290 nan 0.000 0.569 27 G N -0.118 108.713 108.800 0.052 0.000 2.453 27 G HA2 -0.164 3.796 3.960 0.001 0.000 0.215 27 G HA3 -0.164 3.796 3.960 0.001 0.000 0.215 27 G C 1.776 176.680 174.900 0.008 0.000 1.201 27 G CA 1.102 46.216 45.100 0.023 0.000 0.784 27 G HN 0.438 nan 8.290 nan 0.000 0.545 28 I N 1.354 121.926 120.570 0.004 0.000 2.179 28 I HA -0.092 4.079 4.170 0.001 0.000 0.242 28 I C 3.124 179.235 176.117 -0.009 0.000 1.088 28 I CA 1.046 62.341 61.300 -0.008 0.000 1.357 28 I CB -0.683 37.309 38.000 -0.013 0.000 1.051 28 I HN 0.254 nan 8.210 nan 0.000 0.409 29 G N 0.266 109.063 108.800 -0.005 0.000 2.459 29 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 29 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 29 G C 1.732 176.629 174.900 -0.006 0.000 1.183 29 G CA 1.149 46.243 45.100 -0.010 0.000 0.776 29 G HN 0.418 nan 8.290 nan 0.000 0.552 30 C N 0.206 119.499 119.300 -0.013 0.000 2.413 30 C HA 0.000 4.461 4.460 0.001 0.000 0.276 30 C C 2.856 177.914 174.990 0.113 0.000 1.248 30 C CA 0.958 59.958 59.018 -0.030 0.000 1.742 30 C CB -0.589 27.038 27.740 -0.188 0.000 2.017 30 C HN 0.470 nan 8.230 nan 0.000 0.481 31 E N 0.308 120.574 120.200 0.111 0.000 2.047 31 E HA -0.126 4.224 4.350 0.001 0.000 0.191 31 E C 2.203 178.838 176.600 0.059 0.000 0.987 31 E CA 0.705 57.163 56.400 0.096 0.000 0.799 31 E CB -0.601 29.088 29.700 -0.018 0.000 0.752 31 E HN 0.628 nan 8.360 nan 0.000 0.449 32 L N 0.708 121.938 121.223 0.012 0.000 2.012 32 L HA -0.228 4.112 4.340 0.001 0.000 0.210 32 L C 2.636 179.496 176.870 -0.016 0.000 1.073 32 L CA 1.002 55.827 54.840 -0.025 0.000 0.748 32 L CB -0.295 41.729 42.059 -0.058 0.000 0.891 32 L HN 0.165 nan 8.230 nan 0.000 0.431 33 L N 0.567 121.792 121.223 0.003 0.000 1.990 33 L HA -0.317 4.023 4.340 0.001 0.000 0.213 33 L C 2.650 179.568 176.870 0.079 0.000 1.072 33 L CA 2.240 57.088 54.840 0.012 0.000 0.755 33 L CB -0.699 41.364 42.059 0.006 0.000 0.889 33 L HN 0.232 nan 8.230 nan 0.000 0.432 34 K N -0.842 119.653 120.400 0.157 0.000 2.032 34 K HA -0.235 4.085 4.320 0.001 0.000 0.209 34 K C 1.921 178.628 176.600 0.180 0.000 1.048 34 K CA 1.872 58.312 56.287 0.254 0.000 0.927 34 K CB -0.236 32.497 32.500 0.388 0.000 0.712 34 K HN 0.443 nan 8.250 nan 0.000 0.441 35 N N 1.080 119.844 118.700 0.107 0.000 2.149 35 N HA -0.159 4.582 4.740 0.001 0.000 0.188 35 N C 1.973 177.537 175.510 0.090 0.000 1.019 35 N CA 1.189 54.284 53.050 0.074 0.000 0.857 35 N CB -0.291 38.209 38.487 0.022 0.000 0.997 35 N HN 0.231 nan 8.380 nan 0.000 0.426 36 L N 0.683 121.926 121.223 0.034 0.000 2.027 36 L HA -0.116 4.224 4.340 0.001 0.000 0.206 36 L C 2.442 179.450 176.870 0.230 0.000 1.074 36 L CA 0.930 55.787 54.840 0.028 0.000 0.745 36 L CB -0.689 41.236 42.059 -0.223 0.000 0.898 36 L HN 0.066 nan 8.230 nan 0.000 0.433 37 V N -2.451 117.567 119.914 0.174 0.000 2.515 37 V HA -0.193 3.928 4.120 0.001 0.000 0.250 37 V C 2.121 178.348 176.094 0.222 0.000 1.058 37 V CA 1.374 63.776 62.300 0.170 0.000 1.064 37 V CB -0.688 31.270 31.823 0.224 0.000 0.675 37 V HN 0.373 nan 8.190 nan 0.000 0.461 38 L N 0.459 121.857 121.223 0.292 0.000 2.376 38 L HA -0.022 4.318 4.340 0.001 0.000 0.219 38 L C 2.554 179.553 176.870 0.215 0.000 1.133 38 L CA 1.544 56.574 54.840 0.317 0.000 0.816 38 L CB -0.828 41.355 42.059 0.207 0.000 0.933 38 L HN 0.368 nan 8.230 nan 0.000 0.449 39 T N -0.994 113.678 114.554 0.196 0.000 3.035 39 T HA 0.145 4.496 4.350 0.001 0.000 0.259 39 T C 1.379 176.117 174.700 0.064 0.000 1.078 39 T CA 1.010 63.210 62.100 0.167 0.000 1.132 39 T CB 0.442 69.477 68.868 0.280 0.000 0.900 39 T HN 0.545 nan 8.240 nan 0.000 0.480 40 G N 0.930 109.751 108.800 0.034 0.000 2.173 40 G HA2 -0.123 3.838 3.960 0.001 0.000 0.142 40 G HA3 -0.123 3.838 3.960 0.001 0.000 0.142 40 G C -0.110 174.683 174.900 -0.177 0.000 1.019 40 G CA -0.922 44.097 45.100 -0.134 0.000 0.699 40 G HN 0.400 nan 8.290 nan 0.000 0.495 41 F N 2.579 122.486 119.950 -0.072 0.000 2.502 41 F HA 0.421 4.948 4.527 -0.000 0.000 0.371 41 F C 1.670 177.409 175.800 -0.102 0.000 1.083 41 F CA 0.838 58.810 58.000 -0.046 0.000 1.174 41 F CB 1.530 40.522 39.000 -0.013 0.000 1.096 41 F HN 0.151 nan 8.300 nan 0.000 0.545 42 S N 0.702 116.402 115.700 -0.000 0.000 2.540 42 S HA 0.174 4.645 4.470 0.001 0.000 0.222 42 S C -0.164 174.202 174.600 -0.389 0.000 1.008 42 S CA -0.218 57.850 58.200 -0.220 0.000 0.939 42 S CB -0.317 62.687 63.200 -0.327 0.000 0.865 42 S HN 0.629 nan 8.310 nan 0.000 0.499 43 H N 0.792 119.914 119.070 0.086 0.000 2.866 43 H HA 0.599 5.155 4.556 -0.001 0.000 0.287 43 H C -1.203 174.205 175.328 0.132 0.000 1.106 43 H CA -0.410 55.692 56.048 0.091 0.000 1.396 43 H CB 0.693 30.500 29.762 0.076 0.000 1.469 43 H HN 0.244 nan 8.280 nan 0.000 0.500 44 I N 2.309 122.980 120.570 0.168 0.000 2.436 44 I HA 0.244 4.414 4.170 0.001 0.000 0.289 44 I C -0.654 175.537 176.117 0.122 0.000 1.010 44 I CA -0.730 60.641 61.300 0.118 0.000 1.098 44 I CB 1.926 39.952 38.000 0.044 0.000 1.266 44 I HN 0.429 nan 8.210 nan 0.000 0.434 45 D N 6.012 126.494 120.400 0.136 0.000 2.168 45 D HA 0.604 5.244 4.640 0.001 0.000 0.246 45 D C -1.014 175.331 176.300 0.074 0.000 1.050 45 D CA -0.191 53.929 54.000 0.199 0.000 0.857 45 D CB 2.071 43.121 40.800 0.418 0.000 1.169 45 D HN 0.178 nan 8.370 nan 0.000 0.453 46 L N 3.298 124.600 121.223 0.131 0.000 2.406 46 L HA 0.611 4.951 4.340 0.001 0.000 0.272 46 L C -1.725 175.233 176.870 0.147 0.000 0.980 46 L CA -0.578 54.301 54.840 0.066 0.000 0.831 46 L CB 1.407 43.478 42.059 0.021 0.000 1.253 46 L HN 0.475 nan 8.230 nan 0.000 0.406 47 I N 4.504 125.112 120.570 0.064 0.000 2.509 47 I HA 0.596 4.767 4.170 0.001 0.000 0.293 47 I C -1.716 174.392 176.117 -0.014 0.000 1.020 47 I CA -0.089 61.230 61.300 0.033 0.000 1.088 47 I CB 1.416 39.311 38.000 -0.175 0.000 1.267 47 I HN 0.717 nan 8.210 nan 0.000 0.430 48 D N 5.976 126.382 120.400 0.010 0.000 2.937 48 D HA 0.160 4.800 4.640 0.001 0.000 0.215 48 D C -0.009 176.293 176.300 0.002 0.000 1.274 48 D CA -0.440 53.561 54.000 0.001 0.000 0.869 48 D CB 1.939 42.761 40.800 0.036 0.000 1.675 48 D HN 0.507 nan 8.370 nan 0.000 0.538 49 L N 1.154 122.333 121.223 -0.072 0.000 2.341 49 L HA 0.395 4.735 4.340 0.001 0.000 0.214 49 L C 0.717 177.518 176.870 -0.116 0.000 1.115 49 L CA 0.589 55.321 54.840 -0.180 0.000 0.820 49 L CB -0.494 41.447 42.059 -0.197 0.000 0.944 49 L HN 0.134 nan 8.230 nan 0.000 0.452 50 D N 0.167 120.564 120.400 -0.006 0.000 2.340 50 D HA 0.440 5.080 4.640 0.001 0.000 0.251 50 D C 0.163 176.496 176.300 0.055 0.000 1.080 50 D CA 0.111 54.116 54.000 0.007 0.000 0.971 50 D CB 1.371 42.134 40.800 -0.063 0.000 1.137 50 D HN 0.340 nan 8.370 nan 0.000 0.475 51 T N -1.043 113.517 114.554 0.010 0.000 2.923 51 T HA 0.606 4.957 4.350 0.001 0.000 0.281 51 T C 0.527 175.125 174.700 -0.170 0.000 0.995 51 T CA -0.827 61.220 62.100 -0.088 0.000 0.985 51 T CB 0.577 69.432 68.868 -0.022 0.000 1.114 51 T HN 0.263 nan 8.240 nan 0.000 0.548 52 I N 1.208 121.632 120.570 -0.243 0.000 2.365 52 I HA 0.442 4.613 4.170 0.001 0.000 0.291 52 I C -0.382 175.664 176.117 -0.119 0.000 1.004 52 I CA -0.217 60.895 61.300 -0.314 0.000 1.311 52 I CB 1.068 38.775 38.000 -0.487 0.000 1.401 52 I HN 0.759 nan 8.210 nan 0.000 0.491 53 D N 6.272 126.627 120.400 -0.074 0.000 2.602 53 D HA 0.526 5.166 4.640 0.001 0.000 0.245 53 D C -1.241 175.085 176.300 0.043 0.000 1.325 53 D CA -0.353 53.660 54.000 0.022 0.000 0.952 53 D CB 1.396 42.242 40.800 0.077 0.000 1.317 53 D HN 0.296 nan 8.370 nan 0.000 0.577 54 V N 1.275 121.246 119.914 0.095 0.000 2.876 54 V HA 0.988 5.109 4.120 0.001 0.000 0.312 54 V C -0.429 175.767 176.094 0.170 0.000 1.085 54 V CA -0.687 61.696 62.300 0.137 0.000 0.945 54 V CB 1.522 33.436 31.823 0.152 0.000 1.017 54 V HN 0.630 nan 8.190 nan 0.000 0.428 55 S N 1.079 116.901 115.700 0.205 0.000 2.607 55 S HA 0.495 4.965 4.470 0.001 0.000 0.273 55 S C -0.122 174.558 174.600 0.133 0.000 1.148 55 S CA -0.677 57.615 58.200 0.153 0.000 0.833 55 S CB 1.559 64.841 63.200 0.137 0.000 1.130 55 S HN 0.672 nan 8.310 nan 0.000 0.470 56 N N 0.106 118.857 118.700 0.085 0.000 2.626 56 N HA 0.108 4.848 4.740 0.001 0.000 0.193 56 N C 1.006 176.559 175.510 0.072 0.000 1.213 56 N CA 0.256 53.349 53.050 0.072 0.000 0.914 56 N CB -0.569 37.946 38.487 0.048 0.000 0.994 56 N HN 0.525 nan 8.380 nan 0.000 0.447 57 L N -0.397 120.882 121.223 0.093 0.000 2.109 57 L HA 0.090 4.430 4.340 0.001 0.000 0.207 57 L C 0.405 177.354 176.870 0.132 0.000 1.086 57 L CA 1.042 55.942 54.840 0.099 0.000 0.760 57 L CB 0.010 42.127 42.059 0.097 0.000 0.910 57 L HN 0.168 nan 8.230 nan 0.000 0.437 58 N N -0.754 118.042 118.700 0.160 0.000 2.503 58 N HA 0.218 4.959 4.740 0.001 0.000 0.287 58 N C -1.345 174.232 175.510 0.113 0.000 1.096 58 N CA -0.490 52.632 53.050 0.120 0.000 0.936 58 N CB 1.511 40.066 38.487 0.112 0.000 1.570 58 N HN -0.176 nan 8.380 nan 0.000 0.504 59 R N 1.645 122.201 120.500 0.094 0.000 2.393 59 R HA 0.417 4.758 4.340 0.001 0.000 0.310 59 R C -0.423 175.942 176.300 0.108 0.000 0.968 59 R CA -0.388 55.774 56.100 0.104 0.000 0.867 59 R CB 0.710 31.065 30.300 0.091 0.000 1.124 59 R HN 0.458 nan 8.270 nan 0.000 0.450 60 Q N 3.042 122.923 119.800 0.136 0.000 2.205 60 Q HA 0.151 4.492 4.340 0.001 0.000 0.249 60 Q C 0.410 176.488 176.000 0.129 0.000 0.948 60 Q CA -0.367 55.512 55.803 0.128 0.000 0.895 60 Q CB 0.752 29.601 28.738 0.185 0.000 1.249 60 Q HN 0.536 nan 8.270 nan 0.000 0.458 61 F N 1.559 121.443 119.950 -0.108 0.000 2.031 61 F HA -0.110 4.418 4.527 0.002 0.000 0.295 61 F C 1.384 177.111 175.800 -0.121 0.000 1.133 61 F CA 1.780 59.717 58.000 -0.106 0.000 1.188 61 F CB -0.126 38.801 39.000 -0.122 0.000 0.974 61 F HN 0.460 nan 8.300 nan 0.000 0.473 62 L N -1.471 119.411 121.223 -0.570 0.000 2.554 62 L HA 0.116 4.456 4.340 0.001 0.000 0.225 62 L C -0.083 176.588 176.870 -0.332 0.000 1.104 62 L CA -0.103 54.346 54.840 -0.652 0.000 0.866 62 L CB -0.394 41.191 42.059 -0.790 0.000 1.047 62 L HN -0.094 nan 8.230 nan 0.000 0.468 63 F N 0.267 120.172 119.950 -0.076 0.000 2.404 63 F HA 0.450 4.977 4.527 -0.000 0.000 0.354 63 F C 0.318 176.197 175.800 0.132 0.000 1.122 63 F CA -0.967 57.029 58.000 -0.006 0.000 1.080 63 F CB 1.175 40.172 39.000 -0.006 0.000 1.131 63 F HN -0.057 nan 8.300 nan 0.000 0.471 64 Q N 1.475 121.589 119.800 0.522 0.000 2.572 64 Q HA 0.351 4.692 4.340 0.001 0.000 0.284 64 Q C 0.880 176.990 176.000 0.182 0.000 1.091 64 Q CA -0.928 55.050 55.803 0.291 0.000 0.840 64 Q CB 1.266 30.124 28.738 0.200 0.000 1.433 64 Q HN 0.301 nan 8.270 nan 0.000 0.471 65 K N 0.809 121.252 120.400 0.071 0.000 2.152 65 K HA -0.177 4.143 4.320 0.001 0.000 0.206 65 K C 1.319 177.895 176.600 -0.041 0.000 1.048 65 K CA 1.522 57.824 56.287 0.025 0.000 0.933 65 K CB 0.029 32.537 32.500 0.014 0.000 0.721 65 K HN 0.583 nan 8.250 nan 0.000 0.447 66 K N -0.682 119.629 120.400 -0.149 0.000 2.362 66 K HA -0.114 4.206 4.320 0.001 0.000 0.200 66 K C 1.139 177.585 176.600 -0.257 0.000 1.046 66 K CA 1.392 57.537 56.287 -0.236 0.000 0.952 66 K CB -0.277 32.030 32.500 -0.322 0.000 0.753 66 K HN 0.295 nan 8.250 nan 0.000 0.466 67 H N 0.365 119.438 119.070 0.005 0.000 2.553 67 H HA 0.172 4.728 4.556 0.000 0.000 0.265 67 H C -0.173 175.122 175.328 -0.055 0.000 0.964 67 H CA -0.409 55.627 56.048 -0.021 0.000 1.156 67 H CB 0.487 30.248 29.762 -0.002 0.000 1.411 67 H HN -0.126 nan 8.280 nan 0.000 0.558 68 V N 1.626 121.569 119.914 0.047 0.000 2.539 68 V HA 0.006 4.127 4.120 0.001 0.000 0.300 68 V C 1.457 177.556 176.094 0.009 0.000 1.019 68 V CA 1.667 63.975 62.300 0.013 0.000 1.160 68 V CB -0.015 31.815 31.823 0.012 0.000 0.901 68 V HN 0.884 nan 8.190 nan 0.000 0.481 69 G N 4.482 113.283 108.800 0.001 0.000 2.195 69 G HA2 -0.199 3.762 3.960 0.001 0.000 0.224 69 G HA3 -0.199 3.762 3.960 0.001 0.000 0.224 69 G C 0.301 175.208 174.900 0.012 0.000 0.990 69 G CA 0.011 45.139 45.100 0.046 0.000 0.639 69 G HN 0.605 nan 8.290 nan 0.000 0.514 70 R N 0.546 121.016 120.500 -0.050 0.000 2.596 70 R HA 0.618 4.959 4.340 0.001 0.000 0.267 70 R C 0.747 176.902 176.300 -0.242 0.000 1.026 70 R CA 0.180 56.211 56.100 -0.115 0.000 1.087 70 R CB 1.042 31.307 30.300 -0.058 0.000 1.132 70 R HN 0.264 nan 8.270 nan 0.000 0.531 71 S N 0.592 116.077 115.700 -0.358 0.000 2.552 71 S HA -0.035 4.435 4.470 0.001 0.000 0.289 71 S C 0.964 175.389 174.600 -0.292 0.000 1.304 71 S CA 0.081 57.992 58.200 -0.481 0.000 1.063 71 S CB 0.554 63.401 63.200 -0.589 0.000 0.848 71 S HN 0.515 nan 8.310 nan 0.000 0.499 72 K N 3.678 123.931 120.400 -0.244 0.000 2.025 72 K HA -0.083 4.238 4.320 0.001 0.000 0.207 72 K C 2.393 179.017 176.600 0.039 0.000 1.049 72 K CA 1.422 57.571 56.287 -0.231 0.000 0.933 72 K CB -0.454 31.968 32.500 -0.131 0.000 0.714 72 K HN 0.760 nan 8.250 nan 0.000 0.438 73 A N 1.196 124.034 122.820 0.031 0.000 1.902 73 A HA -0.238 4.083 4.320 0.001 0.000 0.217 73 A C 2.155 179.740 177.584 0.001 0.000 1.181 73 A CA 1.620 53.684 52.037 0.045 0.000 0.623 73 A CB -0.486 18.547 19.000 0.055 0.000 0.818 73 A HN 0.242 nan 8.150 nan 0.000 0.443 74 Q N -0.100 119.674 119.800 -0.042 0.000 2.050 74 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 74 Q C 1.891 177.853 176.000 -0.064 0.000 0.980 74 Q CA 2.280 58.044 55.803 -0.065 0.000 0.840 74 Q CB -0.611 28.071 28.738 -0.093 0.000 0.898 74 Q HN 0.316 nan 8.270 nan 0.000 0.424 75 V N 0.692 120.568 119.914 -0.063 0.000 2.358 75 V HA -0.242 3.879 4.120 0.001 0.000 0.246 75 V C 2.262 178.309 176.094 -0.079 0.000 1.047 75 V CA 1.667 63.910 62.300 -0.095 0.000 1.035 75 V CB -1.210 30.512 31.823 -0.169 0.000 0.658 75 V HN 0.523 nan 8.190 nan 0.000 0.452 76 A N -0.035 122.810 122.820 0.042 0.000 1.883 76 A HA -0.292 4.029 4.320 0.001 0.000 0.217 76 A C 2.347 179.854 177.584 -0.129 0.000 1.186 76 A CA 2.302 54.299 52.037 -0.067 0.000 0.624 76 A CB -0.527 18.472 19.000 -0.002 0.000 0.822 76 A HN 0.539 nan 8.150 nan 0.000 0.444 77 K N -0.140 120.207 120.400 -0.087 0.000 2.032 77 K HA -0.222 4.098 4.320 0.001 0.000 0.209 77 K C 1.894 178.410 176.600 -0.139 0.000 1.048 77 K CA 1.879 58.106 56.287 -0.099 0.000 0.927 77 K CB -0.242 32.214 32.500 -0.074 0.000 0.712 77 K HN 0.625 nan 8.250 nan 0.000 0.441 78 E N 0.072 120.192 120.200 -0.133 0.000 2.077 78 E HA -0.120 4.230 4.350 0.001 0.000 0.193 78 E C 2.095 178.563 176.600 -0.221 0.000 0.989 78 E CA 1.436 57.753 56.400 -0.138 0.000 0.800 78 E CB 0.059 29.706 29.700 -0.087 0.000 0.746 78 E HN 0.279 nan 8.360 nan 0.000 0.452 79 S N 0.384 115.912 115.700 -0.286 0.000 2.368 79 S HA -0.117 4.353 4.470 0.001 0.000 0.225 79 S C 2.157 176.251 174.600 -0.844 0.000 1.030 79 S CA 0.781 58.716 58.200 -0.442 0.000 0.999 79 S CB -0.078 62.871 63.200 -0.418 0.000 0.844 79 S HN 0.054 nan 8.310 nan 0.000 0.459 80 V N 1.577 121.090 119.914 -0.669 0.000 2.488 80 V HA -0.037 4.084 4.120 0.001 0.000 0.246 80 V C 2.060 177.850 176.094 -0.507 0.000 1.046 80 V CA 0.982 62.840 62.300 -0.738 0.000 1.053 80 V CB -0.547 31.135 31.823 -0.236 0.000 0.679 80 V HN 0.314 nan 8.190 nan 0.000 0.458 81 L N -0.131 120.911 121.223 -0.302 0.000 2.263 81 L HA -0.237 4.103 4.340 0.001 0.000 0.216 81 L C 2.390 179.165 176.870 -0.158 0.000 1.111 81 L CA 1.794 56.539 54.840 -0.157 0.000 0.773 81 L CB -0.896 41.094 42.059 -0.115 0.000 0.906 81 L HN 0.429 nan 8.230 nan 0.000 0.439 82 Q N -2.082 117.535 119.800 -0.306 0.000 2.311 82 Q HA -0.083 4.258 4.340 0.001 0.000 0.203 82 Q C 2.034 178.027 176.000 -0.012 0.000 0.954 82 Q CA 1.074 56.769 55.803 -0.180 0.000 0.885 82 Q CB -0.033 28.588 28.738 -0.194 0.000 0.963 82 Q HN 0.519 nan 8.270 nan 0.000 0.471 83 F N -1.550 118.380 119.950 -0.034 0.000 2.123 83 F HA -0.010 4.519 4.527 0.003 0.000 0.289 83 F C 0.566 176.272 175.800 -0.157 0.000 1.099 83 F CA -0.013 57.934 58.000 -0.088 0.000 1.234 83 F CB 0.146 39.113 39.000 -0.054 0.000 1.034 83 F HN -0.080 nan 8.300 nan 0.000 0.479 84 Y N 1.307 121.699 120.300 0.154 0.000 2.402 84 Y HA 0.262 4.811 4.550 -0.001 0.000 0.332 84 Y C -1.951 173.952 175.900 0.006 0.000 0.960 84 Y CA -2.321 55.821 58.100 0.070 0.000 1.228 84 Y CB 1.079 39.580 38.460 0.068 0.000 1.120 84 Y HN -0.167 nan 8.280 nan 0.000 0.491 85 P HA -0.054 nan 4.420 nan 0.000 0.233 85 P C 0.573 177.912 177.300 0.066 0.000 1.167 85 P CA 1.198 64.344 63.100 0.076 0.000 0.770 85 P CB 0.349 32.081 31.700 0.054 0.000 0.837 86 K N -0.840 119.620 120.400 0.101 0.000 2.367 86 K HA 0.266 4.587 4.320 0.001 0.000 0.194 86 K C 0.813 177.384 176.600 -0.049 0.000 1.027 86 K CA -0.159 56.143 56.287 0.025 0.000 1.075 86 K CB 0.232 32.751 32.500 0.031 0.000 0.845 86 K HN 0.036 nan 8.250 nan 0.000 0.529 87 A N 2.485 125.280 122.820 -0.042 0.000 2.477 87 A HA 0.071 4.391 4.320 0.001 0.000 0.246 87 A C -0.205 177.323 177.584 -0.094 0.000 1.078 87 A CA -0.162 51.815 52.037 -0.100 0.000 0.770 87 A CB 0.012 18.983 19.000 -0.048 0.000 1.011 87 A HN 0.261 nan 8.150 nan 0.000 0.494 88 N N 2.859 121.466 118.700 -0.155 0.000 2.645 88 N HA 0.275 5.015 4.740 0.001 0.000 0.233 88 N C -1.086 174.409 175.510 -0.025 0.000 1.058 88 N CA 0.169 53.165 53.050 -0.089 0.000 0.942 88 N CB 0.756 39.182 38.487 -0.102 0.000 1.210 88 N HN 0.544 nan 8.380 nan 0.000 0.512 89 I N 1.702 122.259 120.570 -0.020 0.000 2.339 89 I HA 0.253 4.424 4.170 0.001 0.000 0.290 89 I C -0.009 176.092 176.117 -0.027 0.000 0.994 89 I CA -1.009 60.286 61.300 -0.009 0.000 1.191 89 I CB 1.698 39.682 38.000 -0.026 0.000 1.343 89 I HN -0.038 nan 8.210 nan 0.000 0.458 90 V N 5.801 125.704 119.914 -0.017 0.000 2.370 90 V HA 0.585 4.705 4.120 0.001 0.000 0.279 90 V C 0.446 176.409 176.094 -0.219 0.000 1.029 90 V CA -0.523 61.698 62.300 -0.132 0.000 0.870 90 V CB 1.252 33.013 31.823 -0.103 0.000 0.984 90 V HN 0.828 nan 8.190 nan 0.000 0.451 91 A N 5.136 127.789 122.820 -0.279 0.000 2.304 91 A HA 0.826 5.146 4.320 0.001 0.000 0.323 91 A C -1.215 176.172 177.584 -0.328 0.000 1.195 91 A CA -0.408 51.509 52.037 -0.201 0.000 0.826 91 A CB 0.488 19.433 19.000 -0.093 0.000 1.184 91 A HN 0.742 nan 8.150 nan 0.000 0.496 92 Y N 1.214 121.537 120.300 0.037 0.000 2.328 92 Y HA 0.290 4.843 4.550 0.004 0.000 0.336 92 Y C 0.522 176.453 175.900 0.050 0.000 0.960 92 Y CA -0.398 57.728 58.100 0.044 0.000 1.134 92 Y CB 1.330 39.794 38.460 0.007 0.000 1.166 92 Y HN 0.775 nan 8.280 nan 0.000 0.464 93 H N 4.958 124.074 119.070 0.076 0.000 2.914 93 H HA 0.229 4.786 4.556 0.001 0.000 0.264 93 H C -1.120 174.204 175.328 -0.006 0.000 1.433 93 H CA 0.193 56.242 56.048 0.001 0.000 1.342 93 H CB -0.013 29.727 29.762 -0.037 0.000 1.582 93 H HN 0.828 nan 8.280 nan 0.000 0.525 94 D N 1.667 121.981 120.400 -0.143 0.000 2.692 94 D HA 0.020 4.661 4.640 0.001 0.000 0.290 94 D C -1.106 175.092 176.300 -0.170 0.000 1.281 94 D CA -0.467 53.434 54.000 -0.166 0.000 0.804 94 D CB 2.482 43.312 40.800 0.049 0.000 1.331 94 D HN 0.425 nan 8.370 nan 0.000 0.432 95 S N 0.629 116.249 115.700 -0.133 0.000 2.554 95 S HA 0.226 4.696 4.470 0.001 0.000 0.278 95 S C 1.130 175.668 174.600 -0.103 0.000 1.242 95 S CA -0.471 57.659 58.200 -0.116 0.000 1.051 95 S CB 0.868 64.011 63.200 -0.096 0.000 0.986 95 S HN 0.415 nan 8.310 nan 0.000 0.502 96 I N 4.856 125.345 120.570 -0.135 0.000 2.756 96 I HA 0.030 4.200 4.170 0.001 0.000 0.262 96 I C 1.645 177.824 176.117 0.104 0.000 1.225 96 I CA 1.456 62.692 61.300 -0.106 0.000 1.472 96 I CB -0.191 37.805 38.000 -0.006 0.000 1.094 96 I HN 0.778 nan 8.210 nan 0.000 0.454 97 M N -0.305 119.264 119.600 -0.052 0.000 2.561 97 M HA 0.042 4.522 4.480 0.001 0.000 0.238 97 M C 0.597 176.833 176.300 -0.106 0.000 1.131 97 M CA -0.068 55.054 55.300 -0.297 0.000 1.046 97 M CB -0.555 31.841 32.600 -0.340 0.000 1.532 97 M HN 0.128 nan 8.290 nan 0.000 0.497 98 N N 2.193 120.934 118.700 0.067 0.000 2.447 98 N HA 0.003 4.744 4.740 0.001 0.000 0.263 98 N C -1.976 173.549 175.510 0.026 0.000 1.226 98 N CA -1.087 51.994 53.050 0.051 0.000 0.906 98 N CB 1.059 39.605 38.487 0.099 0.000 1.060 98 N HN -0.101 nan 8.380 nan 0.000 0.468 99 P HA -0.087 nan 4.420 nan 0.000 0.223 99 P C 0.344 177.585 177.300 -0.099 0.000 1.144 99 P CA 0.891 63.982 63.100 -0.015 0.000 0.783 99 P CB 0.310 31.998 31.700 -0.020 0.000 0.771 100 D N -1.472 118.742 120.400 -0.309 0.000 2.182 100 D HA -0.154 4.486 4.640 0.001 0.000 0.201 100 D C 0.473 176.409 176.300 -0.608 0.000 0.986 100 D CA 1.137 54.819 54.000 -0.531 0.000 0.847 100 D CB -0.691 39.606 40.800 -0.837 0.000 0.942 100 D HN 0.364 nan 8.370 nan 0.000 0.467 101 Y N 1.860 122.048 120.300 -0.186 0.000 2.830 101 Y HA 0.107 4.657 4.550 -0.000 0.000 0.371 101 Y C 0.977 177.080 175.900 0.338 0.000 1.246 101 Y CA -1.166 56.806 58.100 -0.214 0.000 1.890 101 Y CB -0.786 37.479 38.460 -0.326 0.000 1.995 101 Y HN -0.068 nan 8.280 nan 0.000 0.430 102 N N -1.553 117.352 118.700 0.343 0.000 2.374 102 N HA 0.030 4.771 4.740 0.001 0.000 0.284 102 N C 1.054 176.819 175.510 0.425 0.000 1.280 102 N CA -0.479 52.763 53.050 0.319 0.000 0.963 102 N CB 0.037 38.625 38.487 0.168 0.000 1.141 102 N HN 0.089 nan 8.380 nan 0.000 0.565 103 V N -0.470 119.585 119.914 0.236 0.000 2.469 103 V HA -0.209 3.911 4.120 0.001 0.000 0.251 103 V C 2.452 178.683 176.094 0.228 0.000 1.064 103 V CA 2.151 64.567 62.300 0.193 0.000 1.066 103 V CB -1.088 30.791 31.823 0.093 0.000 0.667 103 V HN 0.759 nan 8.190 nan 0.000 0.461 104 E N -0.201 120.118 120.200 0.198 0.000 2.077 104 E HA -0.247 4.104 4.350 0.001 0.000 0.193 104 E C 2.060 178.759 176.600 0.164 0.000 0.989 104 E CA 1.448 57.934 56.400 0.143 0.000 0.800 104 E CB -0.166 29.600 29.700 0.110 0.000 0.746 104 E HN 0.604 nan 8.360 nan 0.000 0.452 105 F N 0.045 120.068 119.950 0.122 0.000 2.134 105 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 105 F C 1.621 177.471 175.800 0.082 0.000 1.097 105 F CA 1.303 59.354 58.000 0.085 0.000 1.264 105 F CB -0.281 38.821 39.000 0.169 0.000 1.001 105 F HN -0.001 nan 8.300 nan 0.000 0.479 106 F N 0.578 120.584 119.950 0.092 0.000 2.325 106 F HA 0.040 4.568 4.527 0.003 0.000 0.299 106 F C 2.334 178.143 175.800 0.015 0.000 1.090 106 F CA 1.019 59.079 58.000 0.099 0.000 1.392 106 F CB -0.461 38.630 39.000 0.153 0.000 1.053 106 F HN -0.181 nan 8.300 nan 0.000 0.521 107 R N -0.170 120.387 120.500 0.096 0.000 2.280 107 R HA -0.082 4.259 4.340 0.001 0.000 0.207 107 R C 1.851 178.058 176.300 -0.154 0.000 1.043 107 R CA 0.464 56.567 56.100 0.004 0.000 1.006 107 R CB -0.239 30.070 30.300 0.016 0.000 0.885 107 R HN 0.410 nan 8.270 nan 0.000 0.467 108 Q N -0.530 119.021 119.800 -0.414 0.000 2.291 108 Q HA -0.060 4.281 4.340 0.001 0.000 0.205 108 Q C -0.345 175.262 176.000 -0.655 0.000 0.970 108 Q CA 0.838 56.249 55.803 -0.654 0.000 0.876 108 Q CB 0.184 28.279 28.738 -1.071 0.000 0.935 108 Q HN 0.180 nan 8.270 nan 0.000 0.455 109 F N -0.365 119.487 119.950 -0.163 0.000 2.422 109 F HA 0.195 4.722 4.527 0.000 0.000 0.333 109 F C 0.910 176.679 175.800 -0.053 0.000 1.095 109 F CA -1.133 56.792 58.000 -0.125 0.000 1.038 109 F CB 0.853 39.739 39.000 -0.190 0.000 1.156 109 F HN -0.114 nan 8.300 nan 0.000 0.483 110 I N 0.443 121.114 120.570 0.168 0.000 3.793 110 I HA 0.319 4.490 4.170 0.001 0.000 0.315 110 I C -0.578 175.608 176.117 0.115 0.000 1.275 110 I CA 0.162 61.529 61.300 0.112 0.000 1.214 110 I CB -0.178 37.874 38.000 0.086 0.000 1.018 110 I HN 0.350 nan 8.210 nan 0.000 0.439 111 L N 0.377 121.674 121.223 0.124 0.000 2.666 111 L HA 0.614 4.955 4.340 0.001 0.000 0.259 111 L C -1.543 175.313 176.870 -0.023 0.000 0.919 111 L CA -0.481 54.394 54.840 0.059 0.000 0.927 111 L CB 1.895 43.993 42.059 0.065 0.000 1.423 111 L HN -0.176 nan 8.230 nan 0.000 0.426 112 V N 5.239 125.127 119.914 -0.044 0.000 2.495 112 V HA 0.626 4.747 4.120 0.001 0.000 0.298 112 V C -0.157 175.874 176.094 -0.105 0.000 1.031 112 V CA -0.391 61.834 62.300 -0.124 0.000 0.871 112 V CB 1.745 33.543 31.823 -0.041 0.000 0.988 112 V HN 0.807 nan 8.190 nan 0.000 0.432 113 M N 4.074 123.584 119.600 -0.149 0.000 2.181 113 M HA 0.479 4.960 4.480 0.001 0.000 0.323 113 M C -0.524 175.710 176.300 -0.110 0.000 1.004 113 M CA -0.430 54.797 55.300 -0.122 0.000 0.941 113 M CB 1.559 34.072 32.600 -0.145 0.000 1.579 113 M HN 0.514 nan 8.290 nan 0.000 0.427 114 N N 2.012 120.658 118.700 -0.090 0.000 2.514 114 N HA 0.617 5.358 4.740 0.001 0.000 0.277 114 N C -0.745 174.720 175.510 -0.074 0.000 1.126 114 N CA -0.028 52.969 53.050 -0.088 0.000 0.978 114 N CB 1.477 39.898 38.487 -0.110 0.000 1.106 114 N HN 0.777 nan 8.380 nan 0.000 0.461 115 A N 3.046 125.828 122.820 -0.064 0.000 3.415 115 A HA 0.363 4.683 4.320 0.001 0.000 0.244 115 A C -0.652 176.913 177.584 -0.032 0.000 0.988 115 A CA -0.398 51.612 52.037 -0.044 0.000 0.991 115 A CB -0.318 18.659 19.000 -0.040 0.000 1.240 115 A HN 0.516 nan 8.150 nan 0.000 0.541 116 L N -0.051 121.150 121.223 -0.036 0.000 2.331 116 L HA 0.539 4.880 4.340 0.001 0.000 0.268 116 L C 0.793 177.666 176.870 0.005 0.000 1.015 116 L CA -0.804 54.022 54.840 -0.024 0.000 0.807 116 L CB 1.645 43.679 42.059 -0.042 0.000 1.293 116 L HN 0.532 nan 8.230 nan 0.000 0.451 117 D N -1.231 119.185 120.400 0.027 0.000 2.441 117 D HA 0.044 4.684 4.640 0.001 0.000 0.210 117 D C -0.106 176.267 176.300 0.123 0.000 1.102 117 D CA -0.081 53.963 54.000 0.073 0.000 0.840 117 D CB -0.053 40.786 40.800 0.065 0.000 0.990 117 D HN 0.646 nan 8.370 nan 0.000 0.505 118 N N -1.307 117.452 118.700 0.098 0.000 2.380 118 N HA 0.315 5.056 4.740 0.001 0.000 0.290 118 N C 0.543 176.107 175.510 0.090 0.000 1.236 118 N CA -0.926 52.195 53.050 0.119 0.000 0.780 118 N CB 2.271 40.843 38.487 0.141 0.000 1.438 118 N HN -0.329 nan 8.380 nan 0.000 0.491 119 R N 0.240 120.810 120.500 0.118 0.000 2.066 119 R HA 0.144 4.485 4.340 0.001 0.000 0.224 119 R C 1.761 178.136 176.300 0.126 0.000 1.122 119 R CA 1.307 57.498 56.100 0.152 0.000 0.974 119 R CB -1.028 29.377 30.300 0.176 0.000 0.871 119 R HN 0.817 nan 8.270 nan 0.000 0.435 120 A N 0.788 123.671 122.820 0.105 0.000 1.940 120 A HA -0.132 4.188 4.320 0.001 0.000 0.219 120 A C 2.278 179.909 177.584 0.079 0.000 1.176 120 A CA 1.979 54.073 52.037 0.095 0.000 0.631 120 A CB -0.523 18.523 19.000 0.076 0.000 0.814 120 A HN 0.420 nan 8.150 nan 0.000 0.446 121 A N -0.686 122.167 122.820 0.055 0.000 1.897 121 A HA -0.052 4.268 4.320 0.001 0.000 0.215 121 A C 2.231 179.826 177.584 0.018 0.000 1.181 121 A CA 1.216 53.281 52.037 0.047 0.000 0.620 121 A CB -0.415 18.597 19.000 0.020 0.000 0.821 121 A HN 0.502 nan 8.150 nan 0.000 0.443 122 R N -0.181 120.279 120.500 -0.068 0.000 2.091 122 R HA -0.141 4.199 4.340 0.001 0.000 0.238 122 R C 1.837 178.006 176.300 -0.218 0.000 1.136 122 R CA 1.556 57.496 56.100 -0.266 0.000 0.959 122 R CB -0.353 29.620 30.300 -0.545 0.000 0.856 122 R HN 0.504 nan 8.270 nan 0.000 0.437 123 N N -0.023 118.665 118.700 -0.020 0.000 2.104 123 N HA -0.199 4.542 4.740 0.001 0.000 0.190 123 N C 1.640 177.146 175.510 -0.006 0.000 1.024 123 N CA 1.451 54.539 53.050 0.063 0.000 0.853 123 N CB -0.522 38.043 38.487 0.129 0.000 1.008 123 N HN 0.373 nan 8.380 nan 0.000 0.424 124 H N 0.559 119.591 119.070 -0.063 0.000 2.326 124 H HA 0.059 4.615 4.556 0.001 0.000 0.301 124 H C 1.872 177.121 175.328 -0.133 0.000 1.081 124 H CA 1.412 57.412 56.048 -0.081 0.000 1.334 124 H CB -0.248 29.495 29.762 -0.032 0.000 1.385 124 H HN -0.081 nan 8.280 nan 0.000 0.504 125 V N 1.003 120.828 119.914 -0.148 0.000 2.407 125 V HA -0.271 3.849 4.120 0.001 0.000 0.248 125 V C 2.348 178.292 176.094 -0.251 0.000 1.055 125 V CA 2.005 64.189 62.300 -0.193 0.000 1.049 125 V CB -0.817 30.992 31.823 -0.022 0.000 0.662 125 V HN 0.549 nan 8.190 nan 0.000 0.455 126 N N 0.631 119.214 118.700 -0.194 0.000 2.036 126 N HA -0.219 4.522 4.740 0.001 0.000 0.195 126 N C 1.962 177.342 175.510 -0.216 0.000 1.037 126 N CA 1.936 54.897 53.050 -0.149 0.000 0.855 126 N CB -0.200 38.257 38.487 -0.050 0.000 1.033 126 N HN 0.434 nan 8.380 nan 0.000 0.423 127 R N -0.914 119.411 120.500 -0.291 0.000 2.075 127 R HA -0.006 4.334 4.340 0.001 0.000 0.232 127 R C 2.129 178.205 176.300 -0.373 0.000 1.126 127 R CA 1.311 57.209 56.100 -0.337 0.000 0.963 127 R CB -0.227 29.846 30.300 -0.377 0.000 0.858 127 R HN 0.300 nan 8.270 nan 0.000 0.435 128 M N 0.227 119.485 119.600 -0.569 0.000 2.108 128 M HA -0.182 4.298 4.480 0.001 0.000 0.261 128 M C 2.387 178.335 176.300 -0.586 0.000 1.066 128 M CA 1.354 56.187 55.300 -0.778 0.000 1.107 128 M CB -1.094 30.596 32.600 -1.517 0.000 1.356 128 M HN 0.241 nan 8.290 nan 0.000 0.406 129 C N -0.035 119.018 119.300 -0.410 0.000 2.435 129 C HA -0.077 4.384 4.460 0.001 0.000 0.279 129 C C 2.924 177.860 174.990 -0.091 0.000 1.321 129 C CA 0.418 59.353 59.018 -0.138 0.000 1.752 129 C CB -1.125 26.587 27.740 -0.045 0.000 1.959 129 C HN 0.489 nan 8.230 nan 0.000 0.500 130 L N 0.794 121.941 121.223 -0.127 0.000 2.056 130 L HA -0.096 4.244 4.340 0.001 0.000 0.207 130 L C 2.878 179.705 176.870 -0.072 0.000 1.078 130 L CA 1.541 56.329 54.840 -0.087 0.000 0.749 130 L CB -0.725 41.271 42.059 -0.106 0.000 0.901 130 L HN 0.298 nan 8.230 nan 0.000 0.433 131 A N 0.023 122.781 122.820 -0.103 0.000 1.902 131 A HA -0.160 4.161 4.320 0.001 0.000 0.217 131 A C 2.426 179.992 177.584 -0.029 0.000 1.181 131 A CA 1.757 53.755 52.037 -0.066 0.000 0.623 131 A CB -0.669 18.276 19.000 -0.091 0.000 0.818 131 A HN 0.399 nan 8.150 nan 0.000 0.443 132 A N -1.500 121.303 122.820 -0.028 0.000 2.119 132 A HA 0.188 4.509 4.320 0.001 0.000 0.216 132 A C 0.880 178.487 177.584 0.039 0.000 1.152 132 A CA 1.222 53.283 52.037 0.042 0.000 0.708 132 A CB -0.338 18.740 19.000 0.131 0.000 0.805 132 A HN 0.602 nan 8.150 nan 0.000 0.460 133 D N -1.303 119.106 120.400 0.016 0.000 2.746 133 D HA -0.117 4.524 4.640 0.001 0.000 0.241 133 D C -0.899 175.423 176.300 0.035 0.000 1.140 133 D CA 0.884 54.894 54.000 0.017 0.000 0.707 133 D CB -1.488 39.320 40.800 0.013 0.000 1.034 133 D HN 0.224 nan 8.370 nan 0.000 0.423 134 V N 1.739 121.682 119.914 0.048 0.000 2.577 134 V HA 0.495 4.615 4.120 0.001 0.000 0.303 134 V C -1.979 174.149 176.094 0.056 0.000 1.042 134 V CA -1.572 60.772 62.300 0.072 0.000 0.872 134 V CB 2.287 34.191 31.823 0.134 0.000 0.998 134 V HN 0.083 nan 8.190 nan 0.000 0.423 135 P HA 0.137 nan 4.420 nan 0.000 0.262 135 P C -0.912 176.403 177.300 0.026 0.000 1.182 135 P CA 0.047 63.166 63.100 0.031 0.000 0.761 135 P CB 0.416 32.136 31.700 0.033 0.000 0.795 136 L N 5.283 126.514 121.223 0.013 0.000 2.333 136 L HA 0.492 4.833 4.340 0.001 0.000 0.280 136 L C -0.959 175.904 176.870 -0.012 0.000 1.004 136 L CA -0.373 54.467 54.840 -0.001 0.000 0.820 136 L CB 0.946 43.002 42.059 -0.004 0.000 1.247 136 L HN 0.232 nan 8.230 nan 0.000 0.416 137 I N 4.192 124.744 120.570 -0.029 0.000 2.312 137 I HA 0.337 4.508 4.170 0.001 0.000 0.290 137 I C -0.345 175.746 176.117 -0.043 0.000 1.008 137 I CA -0.515 60.764 61.300 -0.035 0.000 1.226 137 I CB 1.415 39.388 38.000 -0.045 0.000 1.371 137 I HN 0.609 nan 8.210 nan 0.000 0.468 138 E N 5.797 125.980 120.200 -0.028 0.000 2.175 138 E HA 0.509 4.860 4.350 0.001 0.000 0.278 138 E C -0.921 175.665 176.600 -0.023 0.000 0.969 138 E CA -0.372 56.013 56.400 -0.026 0.000 0.796 138 E CB 1.233 30.956 29.700 0.039 0.000 1.104 138 E HN 0.594 nan 8.360 nan 0.000 0.395 139 S N 1.985 117.668 115.700 -0.028 0.000 2.564 139 S HA 0.950 5.421 4.470 0.001 0.000 0.274 139 S C -0.233 174.367 174.600 0.001 0.000 1.124 139 S CA -0.494 57.693 58.200 -0.022 0.000 0.869 139 S CB 1.754 64.933 63.200 -0.035 0.000 1.105 139 S HN 0.614 nan 8.310 nan 0.000 0.472 140 G N 0.421 109.230 108.800 0.014 0.000 2.704 140 G HA2 0.772 4.732 3.960 0.001 0.000 0.293 140 G HA3 0.772 4.732 3.960 0.001 0.000 0.293 140 G C -1.036 173.886 174.900 0.037 0.000 1.421 140 G CA -0.372 44.750 45.100 0.037 0.000 0.870 140 G HN 1.383 nan 8.290 nan 0.000 0.492 141 T N -2.578 112.002 114.554 0.043 0.000 2.923 141 T HA 0.832 5.183 4.350 0.001 0.000 0.311 141 T C -0.707 174.020 174.700 0.045 0.000 1.183 141 T CA -0.380 61.745 62.100 0.041 0.000 1.020 141 T CB 2.015 70.897 68.868 0.024 0.000 1.165 141 T HN 2.058 nan 8.240 nan 0.000 0.482 142 A N 1.161 124.008 122.820 0.045 0.000 2.497 142 A HA 0.847 5.167 4.320 0.001 0.000 0.280 142 A C 0.818 178.414 177.584 0.021 0.000 1.065 142 A CA 0.169 52.228 52.037 0.037 0.000 0.781 142 A CB 0.558 19.585 19.000 0.045 0.000 1.289 142 A HN 2.381 nan 8.150 nan 0.000 0.415 143 G N 1.575 110.358 108.800 -0.028 0.000 2.622 143 G HA2 -0.386 3.574 3.960 0.001 0.000 0.307 143 G HA3 -0.386 3.574 3.960 0.001 0.000 0.307 143 G C 0.763 175.579 174.900 -0.141 0.000 1.226 143 G CA 1.317 46.342 45.100 -0.124 0.000 0.997 143 G HN 1.203 nan 8.290 nan 0.000 0.551 144 Y N 1.013 121.330 120.300 0.028 0.000 2.516 144 Y HA 0.348 4.899 4.550 0.001 0.000 0.291 144 Y C 1.819 177.738 175.900 0.032 0.000 1.131 144 Y CA 0.323 58.438 58.100 0.025 0.000 1.281 144 Y CB -0.008 38.465 38.460 0.022 0.000 1.013 144 Y HN 0.237 nan 8.280 nan 0.000 0.554 145 L N -0.607 120.715 121.223 0.165 0.000 2.375 145 L HA 0.746 5.087 4.340 0.001 0.000 0.268 145 L C 0.459 177.392 176.870 0.106 0.000 1.058 145 L CA -0.499 54.421 54.840 0.134 0.000 0.803 145 L CB 1.345 43.476 42.059 0.120 0.000 1.212 145 L HN 0.091 nan 8.230 nan 0.000 0.451 146 G N 0.958 109.829 108.800 0.119 0.000 2.355 146 G HA2 0.462 4.422 3.960 0.001 0.000 0.296 146 G HA3 0.462 4.422 3.960 0.001 0.000 0.296 146 G C -2.267 172.677 174.900 0.073 0.000 1.507 146 G CA -0.476 44.677 45.100 0.087 0.000 0.823 146 G HN 0.535 nan 8.290 nan 0.000 0.569 147 Q N -0.741 119.055 119.800 -0.006 0.000 2.511 147 Q HA 0.788 5.128 4.340 0.001 0.000 0.289 147 Q C -1.945 173.964 176.000 -0.153 0.000 1.021 147 Q CA -0.994 54.708 55.803 -0.169 0.000 0.785 147 Q CB 2.043 30.524 28.738 -0.429 0.000 1.472 147 Q HN 1.030 nan 8.270 nan 0.000 0.411 148 V N 0.572 120.359 119.914 -0.212 0.000 2.841 148 V HA 0.777 4.898 4.120 0.001 0.000 0.310 148 V C -0.636 175.361 176.094 -0.162 0.000 1.090 148 V CA -0.302 61.915 62.300 -0.138 0.000 0.930 148 V CB 1.951 33.719 31.823 -0.091 0.000 1.014 148 V HN 0.988 nan 8.190 nan 0.000 0.425 149 T N 1.947 116.443 114.554 -0.097 0.000 2.816 149 T HA 0.610 4.961 4.350 0.001 0.000 0.299 149 T C -1.123 173.560 174.700 -0.028 0.000 1.230 149 T CA -0.201 61.856 62.100 -0.071 0.000 1.007 149 T CB 2.175 71.007 68.868 -0.060 0.000 1.289 149 T HN 0.689 nan 8.240 nan 0.000 0.508 150 T N 2.233 116.780 114.554 -0.012 0.000 2.841 150 T HA 0.643 4.993 4.350 0.001 0.000 0.285 150 T C -0.743 173.964 174.700 0.013 0.000 0.991 150 T CA -0.345 61.755 62.100 -0.000 0.000 0.966 150 T CB 0.535 69.403 68.868 -0.000 0.000 0.962 150 T HN 0.423 nan 8.240 nan 0.000 0.438 151 I N 3.251 123.830 120.570 0.016 0.000 2.355 151 I HA 0.464 4.634 4.170 0.001 0.000 0.288 151 I C 0.044 176.167 176.117 0.011 0.000 0.999 151 I CA -0.529 60.782 61.300 0.019 0.000 1.163 151 I CB 1.267 39.284 38.000 0.029 0.000 1.316 151 I HN 0.245 nan 8.210 nan 0.000 0.454 152 K N 6.568 126.974 120.400 0.009 0.000 2.426 152 K HA 0.336 4.656 4.320 0.001 0.000 0.254 152 K C -0.490 176.111 176.600 0.001 0.000 0.936 152 K CA -0.892 55.399 56.287 0.007 0.000 0.801 152 K CB 1.605 34.112 32.500 0.011 0.000 1.139 152 K HN 0.418 nan 8.250 nan 0.000 0.424 153 K N 2.051 122.449 120.400 -0.004 0.000 2.511 153 K HA -0.070 4.251 4.320 0.001 0.000 0.280 153 K C 0.601 177.198 176.600 -0.004 0.000 1.008 153 K CA 1.774 58.055 56.287 -0.010 0.000 1.050 153 K CB 0.036 32.528 32.500 -0.013 0.000 0.889 153 K HN 0.897 nan 8.250 nan 0.000 0.484 154 G N 2.141 110.937 108.800 -0.007 0.000 2.189 154 G HA2 -0.262 3.699 3.960 0.001 0.000 0.267 154 G HA3 -0.262 3.699 3.960 0.001 0.000 0.267 154 G C 0.455 175.356 174.900 0.002 0.000 0.975 154 G CA 0.489 45.587 45.100 -0.003 0.000 0.644 154 G HN 0.481 nan 8.290 nan 0.000 0.537 155 V N -0.223 119.694 119.914 0.004 0.000 3.029 155 V HA 0.332 4.453 4.120 0.001 0.000 0.230 155 V C 1.543 177.644 176.094 0.011 0.000 1.254 155 V CA 1.984 64.289 62.300 0.008 0.000 1.276 155 V CB 0.368 32.196 31.823 0.010 0.000 1.080 155 V HN 0.939 nan 8.190 nan 0.000 0.495 156 T N -0.450 114.111 114.554 0.011 0.000 2.905 156 T HA 0.540 4.890 4.350 0.001 0.000 0.283 156 T C -0.331 174.376 174.700 0.012 0.000 1.031 156 T CA -0.606 61.505 62.100 0.017 0.000 1.002 156 T CB 1.814 70.695 68.868 0.020 0.000 1.200 156 T HN 0.528 nan 8.240 nan 0.000 0.560 157 E N -0.139 120.074 120.200 0.022 0.000 2.373 157 E HA 0.385 4.735 4.350 0.001 0.000 0.267 157 E C 0.533 177.138 176.600 0.008 0.000 1.032 157 E CA -1.183 55.221 56.400 0.007 0.000 0.889 157 E CB 0.263 29.981 29.700 0.029 0.000 0.984 157 E HN 0.902 nan 8.360 nan 0.000 0.425 158 C N 2.276 121.566 119.300 -0.018 0.000 2.563 158 C HA 0.167 4.628 4.460 0.001 0.000 0.358 158 C C 1.502 176.513 174.990 0.035 0.000 1.336 158 C CA -0.766 58.251 59.018 -0.002 0.000 2.454 158 C CB -0.392 27.319 27.740 -0.049 0.000 2.448 158 C HN 0.947 nan 8.230 nan 0.000 0.670 159 Y N 0.495 120.767 120.300 -0.046 0.000 2.538 159 Y HA -0.039 4.512 4.550 0.002 0.000 0.287 159 Y C 2.038 177.937 175.900 -0.002 0.000 1.157 159 Y CA 2.193 60.282 58.100 -0.018 0.000 1.338 159 Y CB -0.173 38.272 38.460 -0.025 0.000 0.970 159 Y HN 0.815 nan 8.280 nan 0.000 0.564 160 E N -2.363 117.787 120.200 -0.084 0.000 2.660 160 E HA 0.066 4.417 4.350 0.001 0.000 0.216 160 E C 1.504 178.058 176.600 -0.076 0.000 0.986 160 E CA -0.052 56.288 56.400 -0.100 0.000 1.037 160 E CB -0.238 29.421 29.700 -0.067 0.000 1.041 160 E HN 0.372 nan 8.360 nan 0.000 0.480 161 C N 1.024 120.247 119.300 -0.127 0.000 2.432 161 C HA -0.030 4.431 4.460 0.001 0.000 0.280 161 C C 1.046 175.795 174.990 -0.400 0.000 1.353 161 C CA 0.652 59.526 59.018 -0.241 0.000 1.766 161 C CB -0.725 26.843 27.740 -0.286 0.000 1.924 161 C HN 0.376 nan 8.230 nan 0.000 0.509 162 H N -0.686 118.373 119.070 -0.019 0.000 2.622 162 H HA 0.318 4.874 4.556 0.001 0.000 0.363 162 H C -2.474 172.841 175.328 -0.022 0.000 1.151 162 H CA -1.845 54.196 56.048 -0.011 0.000 1.184 162 H CB 0.589 30.341 29.762 -0.018 0.000 1.643 162 H HN -0.006 nan 8.280 nan 0.000 0.531 163 P HA 0.001 nan 4.420 nan 0.000 0.264 163 P C -0.187 177.134 177.300 0.034 0.000 1.193 163 P CA -0.087 63.053 63.100 0.067 0.000 0.763 163 P CB 0.697 32.433 31.700 0.060 0.000 0.810 164 K N 4.438 124.843 120.400 0.008 0.000 2.249 164 K HA 0.275 4.595 4.320 0.001 0.000 0.280 164 K C -1.993 174.610 176.600 0.004 0.000 1.033 164 K CA -1.793 54.489 56.287 -0.010 0.000 0.946 164 K CB -0.240 32.248 32.500 -0.019 0.000 1.005 164 K HN 0.390 nan 8.250 nan 0.000 0.469 165 P HA -0.007 nan 4.420 nan 0.000 0.266 165 P C -0.411 176.879 177.300 -0.017 0.000 1.215 165 P CA -0.164 62.929 63.100 -0.012 0.000 0.763 165 P CB -0.160 31.530 31.700 -0.018 0.000 0.806 166 T N 0.568 115.110 114.554 -0.020 0.000 2.867 166 T HA 0.005 4.356 4.350 0.001 0.000 0.297 166 T C 0.402 175.060 174.700 -0.070 0.000 0.989 166 T CA -0.553 61.532 62.100 -0.025 0.000 1.159 166 T CB 0.266 69.125 68.868 -0.016 0.000 0.928 166 T HN 0.454 nan 8.240 nan 0.000 0.538 167 Q N 2.263 122.005 119.800 -0.098 0.000 2.276 167 Q HA 0.067 4.408 4.340 0.001 0.000 0.267 167 Q C 1.531 177.283 176.000 -0.413 0.000 1.135 167 Q CA -0.345 55.303 55.803 -0.258 0.000 0.910 167 Q CB 0.383 28.962 28.738 -0.265 0.000 1.271 167 Q HN 0.893 nan 8.270 nan 0.000 0.417 168 R N 1.143 121.420 120.500 -0.371 0.000 2.146 168 R HA 0.101 4.441 4.340 0.001 0.000 0.206 168 R C 0.239 176.265 176.300 -0.457 0.000 1.049 168 R CA 0.696 56.605 56.100 -0.319 0.000 1.029 168 R CB 0.107 30.319 30.300 -0.148 0.000 0.949 168 R HN 0.456 nan 8.270 nan 0.000 0.471 169 T N -0.876 113.401 114.554 -0.462 0.000 2.855 169 T HA 0.564 4.915 4.350 0.001 0.000 0.281 169 T C -0.681 173.731 174.700 -0.479 0.000 1.007 169 T CA -0.794 61.105 62.100 -0.335 0.000 1.009 169 T CB 1.341 70.135 68.868 -0.123 0.000 0.983 169 T HN 0.072 nan 8.240 nan 0.000 0.455 170 F N 3.394 123.356 119.950 0.021 0.000 2.402 170 F HA 0.420 4.947 4.527 0.001 0.000 0.355 170 F C -2.136 173.686 175.800 0.036 0.000 1.123 170 F CA -2.737 55.281 58.000 0.030 0.000 1.021 170 F CB 1.861 40.877 39.000 0.027 0.000 1.160 170 F HN 0.368 nan 8.300 nan 0.000 0.451 171 P HA 0.099 nan 4.420 nan 0.000 0.271 171 P C 0.113 177.496 177.300 0.137 0.000 1.233 171 P CA -0.036 63.137 63.100 0.123 0.000 0.764 171 P CB 0.829 32.584 31.700 0.091 0.000 0.825 172 G N 3.039 111.902 108.800 0.104 0.000 2.358 172 G HA2 0.321 4.282 3.960 0.001 0.000 0.273 172 G HA3 0.321 4.282 3.960 0.001 0.000 0.273 172 G C -0.012 174.921 174.900 0.056 0.000 1.215 172 G CA -0.154 44.998 45.100 0.087 0.000 0.910 172 G HN 0.513 nan 8.290 nan 0.000 0.467 173 C N 0.902 120.232 119.300 0.050 0.000 2.547 173 C HA 0.701 5.162 4.460 0.001 0.000 0.411 173 C C 1.255 176.244 174.990 -0.001 0.000 1.424 173 C CA -0.235 58.798 59.018 0.026 0.000 1.848 173 C CB 1.572 29.330 27.740 0.028 0.000 2.062 173 C HN 0.901 nan 8.230 nan 0.000 0.504 174 T N 0.983 115.540 114.554 0.005 0.000 2.751 174 T HA 0.262 4.612 4.350 0.001 0.000 0.279 174 T C 0.012 174.688 174.700 -0.040 0.000 0.941 174 T CA -0.030 62.075 62.100 0.009 0.000 1.192 174 T CB -0.952 67.962 68.868 0.077 0.000 0.883 174 T HN 0.434 nan 8.240 nan 0.000 0.534 175 I N 1.793 122.294 120.570 -0.116 0.000 3.321 175 I HA -0.210 3.961 4.170 0.001 0.000 0.308 175 I C 0.948 176.989 176.117 -0.126 0.000 1.069 175 I CA 0.476 61.648 61.300 -0.213 0.000 2.066 175 I CB -0.138 37.602 38.000 -0.433 0.000 1.064 175 I HN 0.606 nan 8.210 nan 0.000 0.402 176 R N 5.861 126.301 120.500 -0.100 0.000 2.349 176 R HA 0.278 4.618 4.340 0.001 0.000 0.299 176 R C 0.408 176.672 176.300 -0.060 0.000 1.027 176 R CA -0.091 55.934 56.100 -0.125 0.000 0.958 176 R CB 0.725 30.885 30.300 -0.234 0.000 1.047 176 R HN 0.654 nan 8.270 nan 0.000 0.468 177 N N 0.300 118.937 118.700 -0.106 0.000 2.510 177 N HA 0.056 4.796 4.740 0.001 0.000 0.186 177 N C -0.682 174.680 175.510 -0.246 0.000 1.051 177 N CA 0.261 53.254 53.050 -0.096 0.000 0.877 177 N CB 0.733 39.212 38.487 -0.013 0.000 1.183 177 N HN 0.439 nan 8.380 nan 0.000 0.443 178 T N 3.354 117.766 114.554 -0.237 0.000 2.853 178 T HA 0.339 4.689 4.350 0.001 0.000 0.317 178 T C -2.679 171.794 174.700 -0.378 0.000 1.059 178 T CA -1.245 60.655 62.100 -0.332 0.000 0.954 178 T CB 1.784 70.632 68.868 -0.034 0.000 0.994 178 T HN -0.022 nan 8.240 nan 0.000 0.479 179 P HA 0.207 nan 4.420 nan 0.000 0.271 179 P C 0.435 177.727 177.300 -0.013 0.000 1.220 179 P CA 0.027 62.974 63.100 -0.255 0.000 0.768 179 P CB 1.071 32.528 31.700 -0.404 0.000 0.848 180 S N 2.201 118.057 115.700 0.260 0.000 2.979 180 S HA 0.109 4.580 4.470 0.001 0.000 0.243 180 S C 0.326 174.952 174.600 0.045 0.000 1.036 180 S CA 0.090 58.392 58.200 0.170 0.000 0.846 180 S CB -0.045 63.284 63.200 0.214 0.000 0.806 180 S HN 0.399 nan 8.310 nan 0.000 0.568 181 E N 1.828 121.924 120.200 -0.173 0.000 2.283 181 E HA 0.253 4.604 4.350 0.001 0.000 0.271 181 E C -1.883 174.511 176.600 -0.343 0.000 1.031 181 E CA -2.217 53.967 56.400 -0.361 0.000 0.868 181 E CB 1.079 30.435 29.700 -0.573 0.000 1.094 181 E HN 0.246 nan 8.360 nan 0.000 0.401 182 P HA -0.147 nan 4.420 nan 0.000 0.222 182 P C 1.238 178.405 177.300 -0.221 0.000 1.147 182 P CA 0.852 63.852 63.100 -0.166 0.000 0.790 182 P CB 0.181 31.811 31.700 -0.118 0.000 0.780 183 I N -0.037 120.318 120.570 -0.358 0.000 2.493 183 I HA -0.189 3.982 4.170 0.001 0.000 0.254 183 I C 2.184 178.198 176.117 -0.172 0.000 1.160 183 I CA 1.407 62.466 61.300 -0.402 0.000 1.445 183 I CB -0.846 36.761 38.000 -0.656 0.000 1.086 183 I HN -0.022 nan 8.210 nan 0.000 0.433 184 H N -1.640 117.377 119.070 -0.088 0.000 2.457 184 H HA -0.121 4.436 4.556 0.001 0.000 0.294 184 H C 2.256 177.586 175.328 0.003 0.000 1.064 184 H CA 1.191 57.211 56.048 -0.047 0.000 1.330 184 H CB -0.161 29.552 29.762 -0.080 0.000 1.395 184 H HN 0.391 nan 8.280 nan 0.000 0.541 185 C N 0.120 119.468 119.300 0.080 0.000 2.485 185 C HA 0.007 4.467 4.460 0.001 0.000 0.278 185 C C 2.615 177.721 174.990 0.193 0.000 1.356 185 C CA 0.188 59.273 59.018 0.112 0.000 1.747 185 C CB -0.523 27.228 27.740 0.017 0.000 2.001 185 C HN 0.519 nan 8.230 nan 0.000 0.501 186 I N 0.660 121.275 120.570 0.076 0.000 2.315 186 I HA -0.137 4.034 4.170 0.001 0.000 0.248 186 I C 2.393 178.582 176.117 0.120 0.000 1.117 186 I CA 1.238 62.574 61.300 0.060 0.000 1.404 186 I CB -0.433 37.529 38.000 -0.064 0.000 1.071 186 I HN 0.118 nan 8.210 nan 0.000 0.419 187 V N -0.114 119.876 119.914 0.126 0.000 2.358 187 V HA -0.285 3.836 4.120 0.001 0.000 0.246 187 V C 2.142 178.392 176.094 0.259 0.000 1.047 187 V CA 1.912 64.308 62.300 0.160 0.000 1.035 187 V CB -0.686 31.216 31.823 0.132 0.000 0.658 187 V HN 0.607 nan 8.190 nan 0.000 0.452 188 W N 0.921 122.291 121.300 0.117 0.000 2.358 188 W HA -0.183 4.478 4.660 0.000 0.000 0.303 188 W C 2.433 179.116 176.519 0.273 0.000 1.208 188 W CA 2.117 59.574 57.345 0.186 0.000 1.274 188 W CB -0.255 29.274 29.460 0.115 0.000 1.138 188 W HN 0.188 nan 8.180 nan 0.000 0.515 189 A N 0.133 123.207 122.820 0.424 0.000 1.930 189 A HA -0.168 4.153 4.320 0.001 0.000 0.217 189 A C 2.092 179.853 177.584 0.294 0.000 1.175 189 A CA 1.629 53.857 52.037 0.318 0.000 0.627 189 A CB -0.808 18.378 19.000 0.309 0.000 0.815 189 A HN 0.216 nan 8.150 nan 0.000 0.443 190 K N -1.314 119.229 120.400 0.240 0.000 2.097 190 K HA -0.163 4.157 4.320 0.001 0.000 0.205 190 K C 1.828 178.571 176.600 0.239 0.000 1.050 190 K CA 1.631 58.047 56.287 0.215 0.000 0.938 190 K CB -0.366 32.222 32.500 0.147 0.000 0.718 190 K HN 0.588 nan 8.250 nan 0.000 0.442 191 Y N 1.006 121.338 120.300 0.054 0.000 2.314 191 Y HA -0.164 4.387 4.550 0.001 0.000 0.293 191 Y C 1.938 177.789 175.900 -0.081 0.000 1.129 191 Y CA 0.950 59.039 58.100 -0.018 0.000 1.201 191 Y CB -0.182 38.241 38.460 -0.062 0.000 0.999 191 Y HN 0.016 nan 8.280 nan 0.000 0.541 192 L N -0.735 120.365 121.223 -0.206 0.000 2.109 192 L HA -0.076 4.264 4.340 0.001 0.000 0.207 192 L C 2.154 178.991 176.870 -0.056 0.000 1.086 192 L CA 1.498 56.167 54.840 -0.285 0.000 0.760 192 L CB -1.014 40.837 42.059 -0.347 0.000 0.910 192 L HN 0.310 nan 8.230 nan 0.000 0.437 193 F N 0.457 120.401 119.950 -0.010 0.000 2.134 193 F HA -0.200 4.327 4.527 0.001 0.000 0.299 193 F C 1.786 177.476 175.800 -0.183 0.000 1.097 193 F CA 1.789 59.703 58.000 -0.143 0.000 1.264 193 F CB -0.216 38.782 39.000 -0.003 0.000 1.001 193 F HN 0.225 nan 8.300 nan 0.000 0.479 194 N N -0.335 118.351 118.700 -0.023 0.000 2.398 194 N HA -0.005 4.736 4.740 0.001 0.000 0.188 194 N C 1.208 176.594 175.510 -0.207 0.000 1.122 194 N CA 0.210 53.198 53.050 -0.104 0.000 0.866 194 N CB -0.028 38.484 38.487 0.041 0.000 0.970 194 N HN 0.461 nan 8.380 nan 0.000 0.462 195 Q N -0.334 119.290 119.800 -0.294 0.000 2.319 195 Q HA 0.275 4.616 4.340 0.001 0.000 0.209 195 Q C 0.966 176.815 176.000 -0.251 0.000 0.884 195 Q CA 0.233 55.849 55.803 -0.313 0.000 0.938 195 Q CB 0.514 28.962 28.738 -0.483 0.000 1.098 195 Q HN 0.345 nan 8.270 nan 0.000 0.517 196 L N -1.600 119.449 121.223 -0.289 0.000 2.526 196 L HA 0.350 4.691 4.340 0.001 0.000 0.210 196 L C 0.841 177.567 176.870 -0.240 0.000 1.048 196 L CA 0.142 54.826 54.840 -0.261 0.000 0.852 196 L CB 0.336 42.202 42.059 -0.320 0.000 1.128 196 L HN 0.070 nan 8.230 nan 0.000 0.482 241 K N 1.777 122.192 120.400 0.026 0.000 2.098 241 K HA 0.102 4.422 4.320 0.001 0.000 0.203 241 K C 0.318 176.935 176.600 0.029 0.000 1.051 241 K CA 1.014 57.308 56.287 0.012 0.000 0.957 241 K CB 0.330 32.830 32.500 -0.001 0.000 0.738 241 K HN 0.672 nan 8.250 nan 0.000 0.447 242 E N 0.667 120.904 120.200 0.063 0.000 2.884 242 E HA 0.081 4.431 4.350 0.001 0.000 0.221 242 E C -0.162 176.503 176.600 0.109 0.000 1.137 242 E CA -0.454 55.973 56.400 0.044 0.000 1.160 242 E CB 0.036 29.743 29.700 0.012 0.000 1.385 242 E HN 0.337 nan 8.360 nan 0.000 0.442 243 W N 1.210 122.457 121.300 -0.088 0.000 2.658 243 W HA 0.027 4.688 4.660 0.002 0.000 0.263 243 W C 1.407 177.861 176.519 -0.108 0.000 1.274 243 W CA 0.995 58.294 57.345 -0.076 0.000 1.343 243 W CB 0.394 29.820 29.460 -0.056 0.000 1.106 243 W HN 0.414 nan 8.180 nan 0.000 0.615 244 A N 0.576 123.286 122.820 -0.183 0.000 1.968 244 A HA -0.190 4.131 4.320 0.001 0.000 0.217 244 A C 1.867 179.260 177.584 -0.318 0.000 1.169 244 A CA 1.337 53.106 52.037 -0.446 0.000 0.638 244 A CB -0.663 17.838 19.000 -0.832 0.000 0.812 244 A HN 0.220 nan 8.150 nan 0.000 0.446 245 K N 0.205 120.506 120.400 -0.165 0.000 2.487 245 K HA -0.010 4.311 4.320 0.001 0.000 0.192 245 K C 1.422 177.950 176.600 -0.119 0.000 1.027 245 K CA 0.923 57.183 56.287 -0.045 0.000 1.054 245 K CB 0.019 32.515 32.500 -0.006 0.000 0.824 245 K HN 0.669 nan 8.250 nan 0.000 0.510 246 S N -2.057 113.482 115.700 -0.269 0.000 2.665 246 S HA -0.051 4.420 4.470 0.001 0.000 0.240 246 S C 1.664 175.982 174.600 -0.470 0.000 1.081 246 S CA 0.248 58.232 58.200 -0.359 0.000 0.887 246 S CB 0.229 63.164 63.200 -0.441 0.000 0.805 246 S HN 0.236 nan 8.310 nan 0.000 0.486 247 T N -0.947 113.232 114.554 -0.625 0.000 3.100 247 T HA 0.467 4.818 4.350 0.001 0.000 0.253 247 T C 1.437 175.999 174.700 -0.231 0.000 1.118 247 T CA 0.485 62.291 62.100 -0.489 0.000 1.058 247 T CB -0.279 68.235 68.868 -0.590 0.000 0.953 247 T HN 1.360 nan 8.240 nan 0.000 0.515 248 G N 1.150 109.860 108.800 -0.151 0.000 2.248 248 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 248 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 248 G C 0.108 175.065 174.900 0.096 0.000 1.085 248 G CA -0.294 44.798 45.100 -0.013 0.000 0.845 248 G HN 0.555 nan 8.290 nan 0.000 0.494 249 Y N -1.644 118.580 120.300 -0.126 0.000 3.168 249 Y HA -0.224 4.327 4.550 0.001 0.000 0.207 249 Y C 1.030 176.889 175.900 -0.068 0.000 1.280 249 Y CA 0.942 58.988 58.100 -0.090 0.000 1.235 249 Y CB -0.802 37.606 38.460 -0.088 0.000 1.370 249 Y HN 0.558 nan 8.280 nan 0.000 0.537 250 D N 1.815 122.206 120.400 -0.015 0.000 2.339 250 D HA 0.084 4.724 4.640 0.001 0.000 0.256 250 D C -1.265 175.037 176.300 0.003 0.000 1.214 250 D CA -1.873 52.114 54.000 -0.022 0.000 0.877 250 D CB 1.138 41.906 40.800 -0.053 0.000 1.111 250 D HN 0.109 nan 8.370 nan 0.000 0.478 251 P HA -0.073 nan 4.420 nan 0.000 0.233 251 P C 1.191 178.494 177.300 0.004 0.000 1.167 251 P CA 0.290 63.423 63.100 0.056 0.000 0.770 251 P CB 0.601 32.314 31.700 0.021 0.000 0.837 252 V N 0.120 119.868 119.914 -0.276 0.000 2.685 252 V HA -0.007 4.114 4.120 0.001 0.000 0.244 252 V C 2.477 178.514 176.094 -0.094 0.000 1.054 252 V CA 1.237 63.176 62.300 -0.602 0.000 1.076 252 V CB -0.706 30.596 31.823 -0.869 0.000 0.725 252 V HN 0.006 nan 8.190 nan 0.000 0.467 253 K N 0.432 120.853 120.400 0.036 0.000 2.103 253 K HA 0.069 4.390 4.320 0.001 0.000 0.204 253 K C 2.053 178.874 176.600 0.369 0.000 1.052 253 K CA 1.088 57.500 56.287 0.209 0.000 0.945 253 K CB -0.340 32.274 32.500 0.190 0.000 0.722 253 K HN 0.371 nan 8.250 nan 0.000 0.443 254 L N -0.404 121.041 121.223 0.370 0.000 2.156 254 L HA -0.089 4.251 4.340 0.001 0.000 0.208 254 L C 2.322 179.521 176.870 0.549 0.000 1.095 254 L CA 0.667 55.780 54.840 0.455 0.000 0.770 254 L CB -0.382 41.921 42.059 0.407 0.000 0.914 254 L HN -0.008 nan 8.230 nan 0.000 0.439 255 F N 1.269 121.505 119.950 0.476 0.000 2.126 255 F HA -0.251 4.277 4.527 0.001 0.000 0.299 255 F C 2.497 178.562 175.800 0.442 0.000 1.096 255 F CA 1.877 60.184 58.000 0.513 0.000 1.255 255 F CB -0.136 39.092 39.000 0.380 0.000 0.997 255 F HN 0.100 nan 8.300 nan 0.000 0.479 256 T N -2.568 112.296 114.554 0.516 0.000 3.317 256 T HA 0.113 4.463 4.350 0.001 0.000 0.250 256 T C 1.341 176.139 174.700 0.164 0.000 1.106 256 T CA -0.051 62.258 62.100 0.349 0.000 0.986 256 T CB 0.029 69.077 68.868 0.301 0.000 1.010 256 T HN 0.120 nan 8.240 nan 0.000 0.560 257 K N 0.575 121.038 120.400 0.106 0.000 2.354 257 K HA 0.423 4.744 4.320 0.001 0.000 0.210 257 K C 1.725 178.257 176.600 -0.114 0.000 1.184 257 K CA 0.222 56.480 56.287 -0.049 0.000 0.880 257 K CB -0.219 32.203 32.500 -0.131 0.000 1.328 257 K HN 0.296 nan 8.250 nan 0.000 0.466 258 L N 0.280 121.379 121.223 -0.206 0.000 2.558 258 L HA 0.158 4.499 4.340 0.001 0.000 0.225 258 L C 0.981 177.476 176.870 -0.625 0.000 1.128 258 L CA 0.526 55.136 54.840 -0.384 0.000 0.868 258 L CB 0.064 41.888 42.059 -0.391 0.000 1.006 258 L HN 0.032 nan 8.230 nan 0.000 0.454 259 F N -1.571 118.316 119.950 -0.104 0.000 2.706 259 F HA 0.186 4.714 4.527 0.001 0.000 0.313 259 F C 1.961 177.669 175.800 -0.153 0.000 1.096 259 F CA -0.111 57.748 58.000 -0.235 0.000 1.219 259 F CB 0.357 39.009 39.000 -0.580 0.000 1.051 259 F HN -0.165 nan 8.300 nan 0.000 0.568 260 K N 0.291 120.717 120.400 0.044 0.000 2.401 260 K HA 0.061 4.381 4.320 0.001 0.000 0.230 260 K C 1.224 177.833 176.600 0.015 0.000 1.183 260 K CA 0.347 56.666 56.287 0.053 0.000 0.798 260 K CB 0.045 32.614 32.500 0.115 0.000 1.455 260 K HN -0.180 nan 8.250 nan 0.000 0.430 261 D N 1.357 121.757 120.400 0.002 0.000 2.097 261 D HA -0.157 4.484 4.640 0.001 0.000 0.197 261 D C 1.428 177.739 176.300 0.018 0.000 0.984 261 D CA 1.431 55.430 54.000 -0.001 0.000 0.826 261 D CB -0.308 40.461 40.800 -0.052 0.000 0.973 261 D HN 0.290 nan 8.370 nan 0.000 0.460 262 D N 0.025 120.407 120.400 -0.030 0.000 2.149 262 D HA -0.107 4.533 4.640 0.001 0.000 0.198 262 D C 2.020 178.365 176.300 0.075 0.000 0.990 262 D CA 0.789 54.785 54.000 -0.006 0.000 0.839 262 D CB -0.055 40.716 40.800 -0.049 0.000 0.948 262 D HN 0.187 nan 8.370 nan 0.000 0.460 263 I N -0.598 119.986 120.570 0.022 0.000 2.584 263 I HA 0.000 4.171 4.170 0.001 0.000 0.255 263 I C 2.376 178.484 176.117 -0.015 0.000 1.145 263 I CA 0.311 61.610 61.300 -0.003 0.000 1.462 263 I CB -0.067 37.864 38.000 -0.114 0.000 1.102 263 I HN -0.108 nan 8.210 nan 0.000 0.433 264 R N -0.369 120.134 120.500 0.005 0.000 2.148 264 R HA -0.158 4.183 4.340 0.001 0.000 0.227 264 R C 2.139 178.479 176.300 0.067 0.000 1.103 264 R CA 1.185 57.288 56.100 0.006 0.000 0.983 264 R CB -0.261 30.047 30.300 0.012 0.000 0.874 264 R HN 0.326 nan 8.270 nan 0.000 0.451 265 Y N 0.457 120.752 120.300 -0.008 0.000 2.373 265 Y HA -0.123 4.428 4.550 0.001 0.000 0.293 265 Y C 1.842 177.776 175.900 0.056 0.000 1.129 265 Y CA 0.892 59.001 58.100 0.014 0.000 1.226 265 Y CB 0.150 38.612 38.460 0.003 0.000 1.000 265 Y HN -0.026 nan 8.280 nan 0.000 0.549 266 L N -0.434 120.912 121.223 0.205 0.000 2.313 266 L HA -0.033 4.307 4.340 0.001 0.000 0.214 266 L C 1.530 178.565 176.870 0.276 0.000 1.119 266 L CA 1.334 56.322 54.840 0.246 0.000 0.809 266 L CB -0.346 41.900 42.059 0.312 0.000 0.933 266 L HN 0.230 nan 8.230 nan 0.000 0.449 267 L N -1.407 119.885 121.223 0.116 0.000 2.554 267 L HA -0.045 4.295 4.340 0.001 0.000 0.226 267 L C 1.956 178.879 176.870 0.089 0.000 1.137 267 L CA 0.594 55.481 54.840 0.078 0.000 0.863 267 L CB -0.620 41.383 42.059 -0.092 0.000 0.985 267 L HN 0.206 nan 8.230 nan 0.000 0.451 268 T N 0.016 114.577 114.554 0.013 0.000 2.867 268 T HA -0.092 4.258 4.350 0.001 0.000 0.268 268 T C 0.805 175.513 174.700 0.013 0.000 1.057 268 T CA 0.882 62.954 62.100 -0.046 0.000 1.136 268 T CB -0.283 68.466 68.868 -0.199 0.000 0.874 268 T HN 0.287 nan 8.240 nan 0.000 0.466 269 M N 2.505 122.149 119.600 0.074 0.000 2.061 269 M HA 0.468 4.949 4.480 0.001 0.000 0.346 269 M C -0.673 175.701 176.300 0.123 0.000 1.112 269 M CA -0.758 54.591 55.300 0.081 0.000 1.021 269 M CB 0.717 33.366 32.600 0.081 0.000 1.530 269 M HN -0.115 nan 8.290 nan 0.000 0.437 270 D N 0.664 121.119 120.400 0.092 0.000 2.460 270 D HA 0.081 4.722 4.640 0.001 0.000 0.229 270 D C 0.729 176.985 176.300 -0.073 0.000 1.170 270 D CA -0.326 53.733 54.000 0.098 0.000 0.827 270 D CB 0.243 41.126 40.800 0.137 0.000 0.973 270 D HN 0.387 nan 8.370 nan 0.000 0.496 271 K N 0.091 120.393 120.400 -0.164 0.000 2.097 271 K HA -0.017 4.304 4.320 0.001 0.000 0.205 271 K C 1.357 177.741 176.600 -0.360 0.000 1.050 271 K CA 0.712 56.876 56.287 -0.205 0.000 0.938 271 K CB -0.045 32.356 32.500 -0.165 0.000 0.718 271 K HN 0.282 nan 8.250 nan 0.000 0.442 272 L N -1.170 119.651 121.223 -0.670 0.000 2.202 272 L HA 0.001 4.341 4.340 0.001 0.000 0.205 272 L C 0.852 177.401 176.870 -0.535 0.000 1.083 272 L CA 0.794 55.145 54.840 -0.816 0.000 0.790 272 L CB -0.322 40.879 42.059 -1.429 0.000 0.942 272 L HN 0.165 nan 8.230 nan 0.000 0.452 273 W N 0.097 121.379 121.300 -0.030 0.000 1.738 273 W HA 0.364 5.025 4.660 0.002 0.000 0.399 273 W C 1.241 177.744 176.519 -0.027 0.000 0.744 273 W CA -0.544 56.785 57.345 -0.026 0.000 1.695 273 W CB -0.373 29.070 29.460 -0.029 0.000 1.820 273 W HN -0.085 nan 8.180 nan 0.000 0.262 274 R N -1.890 118.672 120.500 0.103 0.000 2.663 274 R HA 0.104 4.445 4.340 0.001 0.000 0.199 274 R C 1.342 177.665 176.300 0.039 0.000 0.870 274 R CA 0.539 56.670 56.100 0.052 0.000 1.040 274 R CB -0.186 30.115 30.300 0.001 0.000 1.524 274 R HN 0.157 nan 8.270 nan 0.000 0.643 275 K N -0.235 120.183 120.400 0.030 0.000 2.474 275 K HA 0.492 4.812 4.320 0.001 0.000 0.204 275 K C 0.686 177.314 176.600 0.048 0.000 1.220 275 K CA -0.196 56.105 56.287 0.024 0.000 0.966 275 K CB -0.059 32.437 32.500 -0.005 0.000 1.049 275 K HN 0.481 nan 8.250 nan 0.000 0.554 276 R N 1.001 121.548 120.500 0.079 0.000 2.536 276 R HA 0.411 4.752 4.340 0.001 0.000 0.279 276 R C -0.394 176.043 176.300 0.228 0.000 1.001 276 R CA -0.812 55.366 56.100 0.129 0.000 1.027 276 R CB 1.083 31.448 30.300 0.108 0.000 1.096 276 R HN 0.131 nan 8.270 nan 0.000 0.502 277 K N 2.821 123.334 120.400 0.188 0.000 2.436 277 K HA 0.090 4.410 4.320 0.001 0.000 0.282 277 K C -2.142 174.522 176.600 0.106 0.000 1.044 277 K CA -1.238 55.121 56.287 0.120 0.000 1.028 277 K CB 0.414 32.950 32.500 0.060 0.000 0.919 277 K HN 0.222 nan 8.250 nan 0.000 0.474 278 P HA 0.141 nan 4.420 nan 0.000 0.275 278 P C -2.567 174.337 177.300 -0.660 0.000 1.228 278 P CA -1.237 61.547 63.100 -0.527 0.000 0.786 278 P CB 0.335 31.813 31.700 -0.370 0.000 0.927 279 P HA 0.131 nan 4.420 nan 0.000 0.282 279 P C -1.046 175.857 177.300 -0.663 0.000 1.249 279 P CA -0.151 62.383 63.100 -0.943 0.000 0.806 279 P CB 0.702 31.533 31.700 -1.447 0.000 0.984 280 V N 4.561 124.155 119.914 -0.533 0.000 2.311 280 V HA 0.256 4.376 4.120 0.001 0.000 0.275 280 V C -2.066 173.857 176.094 -0.286 0.000 1.022 280 V CA -1.894 60.192 62.300 -0.356 0.000 0.830 280 V CB 0.828 32.475 31.823 -0.293 0.000 1.012 280 V HN 0.529 nan 8.190 nan 0.000 0.452 281 P HA 0.273 nan 4.420 nan 0.000 0.269 281 P C -0.741 176.534 177.300 -0.041 0.000 1.215 281 P CA 0.021 63.045 63.100 -0.127 0.000 0.780 281 P CB 0.631 32.273 31.700 -0.096 0.000 0.898 282 L N 1.463 122.700 121.223 0.023 0.000 2.381 282 L HA 0.512 4.852 4.340 0.001 0.000 0.268 282 L C -0.071 176.923 176.870 0.207 0.000 0.997 282 L CA -0.656 54.250 54.840 0.110 0.000 0.818 282 L CB 2.201 44.339 42.059 0.132 0.000 1.310 282 L HN 0.319 nan 8.230 nan 0.000 0.416 283 D N 0.813 121.351 120.400 0.229 0.000 2.350 283 D HA 0.054 4.695 4.640 0.001 0.000 0.245 283 D C 0.134 176.623 176.300 0.314 0.000 1.036 283 D CA -0.498 53.674 54.000 0.287 0.000 0.848 283 D CB 2.263 43.166 40.800 0.171 0.000 1.307 283 D HN 0.628 nan 8.370 nan 0.000 0.469 284 W N 3.729 125.123 121.300 0.157 0.000 2.342 284 W HA -0.184 4.476 4.660 0.001 0.000 0.297 284 W C 1.226 177.688 176.519 -0.095 0.000 1.213 284 W CA 1.719 58.983 57.345 -0.135 0.000 1.251 284 W CB -0.031 29.313 29.460 -0.192 0.000 1.136 284 W HN 0.553 nan 8.180 nan 0.000 0.526 285 A N 0.455 123.357 122.820 0.138 0.000 2.015 285 A HA -0.186 4.134 4.320 0.001 0.000 0.219 285 A C 1.828 179.383 177.584 -0.047 0.000 1.163 285 A CA 1.621 53.684 52.037 0.043 0.000 0.646 285 A CB -0.663 18.401 19.000 0.107 0.000 0.806 285 A HN 0.465 nan 8.150 nan 0.000 0.448 286 E N -0.335 119.849 120.200 -0.028 0.000 2.072 286 E HA -0.092 4.259 4.350 0.001 0.000 0.190 286 E C 1.923 178.458 176.600 -0.107 0.000 0.982 286 E CA 1.204 57.581 56.400 -0.039 0.000 0.803 286 E CB -0.175 29.531 29.700 0.010 0.000 0.755 286 E HN 0.419 nan 8.360 nan 0.000 0.453 287 V N 1.410 121.213 119.914 -0.185 0.000 2.427 287 V HA -0.256 3.865 4.120 0.001 0.000 0.248 287 V C 2.444 178.347 176.094 -0.318 0.000 1.051 287 V CA 1.697 63.840 62.300 -0.262 0.000 1.048 287 V CB -0.518 31.090 31.823 -0.358 0.000 0.666 287 V HN 0.270 nan 8.190 nan 0.000 0.456 288 Q N -0.282 119.280 119.800 -0.398 0.000 2.124 288 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 288 Q C 2.462 178.357 176.000 -0.174 0.000 0.977 288 Q CA 1.951 57.566 55.803 -0.313 0.000 0.850 288 Q CB -0.074 28.481 28.738 -0.304 0.000 0.901 288 Q HN 0.633 nan 8.270 nan 0.000 0.429 289 S N -0.968 114.651 115.700 -0.135 0.000 2.343 289 S HA -0.020 4.450 4.470 0.001 0.000 0.212 289 S C 0.734 175.286 174.600 -0.079 0.000 1.033 289 S CA 1.633 59.783 58.200 -0.083 0.000 1.004 289 S CB -0.023 63.143 63.200 -0.057 0.000 0.977 289 S HN 0.618 nan 8.310 nan 0.000 0.427 310 Q N -0.651 119.153 119.800 0.007 0.000 2.246 310 Q HA 0.122 4.462 4.340 0.001 0.000 0.202 310 Q C -0.184 175.856 176.000 0.066 0.000 0.883 310 Q CA -0.138 55.693 55.803 0.046 0.000 0.952 310 Q CB 0.522 29.221 28.738 -0.066 0.000 1.078 310 Q HN 0.297 nan 8.270 nan 0.000 0.493 311 Q N 0.986 120.821 119.800 0.058 0.000 2.296 311 Q HA 0.136 4.477 4.340 0.001 0.000 0.262 311 Q C -0.435 175.623 176.000 0.097 0.000 0.981 311 Q CA 0.047 55.883 55.803 0.055 0.000 0.905 311 Q CB 1.499 30.253 28.738 0.026 0.000 1.186 311 Q HN 0.040 nan 8.270 nan 0.000 0.399 312 V N 5.535 125.508 119.914 0.098 0.000 2.432 312 V HA 0.215 4.336 4.120 0.001 0.000 0.271 312 V C 0.557 176.727 176.094 0.126 0.000 1.046 312 V CA -0.066 62.321 62.300 0.143 0.000 0.945 312 V CB 0.371 32.261 31.823 0.111 0.000 0.992 312 V HN 0.570 nan 8.190 nan 0.000 0.471 313 L N 4.154 125.490 121.223 0.189 0.000 2.397 313 L HA 0.592 4.933 4.340 0.001 0.000 0.266 313 L C 0.364 177.293 176.870 0.099 0.000 1.040 313 L CA -0.916 53.937 54.840 0.022 0.000 0.800 313 L CB 1.072 42.948 42.059 -0.304 0.000 1.324 313 L HN 0.692 nan 8.230 nan 0.000 0.469 314 D N -0.334 120.049 120.400 -0.028 0.000 2.423 314 D HA 0.092 4.732 4.640 0.001 0.000 0.255 314 D C 1.003 177.307 176.300 0.005 0.000 1.174 314 D CA -0.389 53.602 54.000 -0.015 0.000 1.008 314 D CB 1.076 41.839 40.800 -0.062 0.000 1.101 314 D HN 0.297 nan 8.370 nan 0.000 0.516 315 V N -1.404 118.466 119.914 -0.074 0.000 2.407 315 V HA -0.201 3.919 4.120 0.001 0.000 0.248 315 V C 2.420 178.456 176.094 -0.097 0.000 1.055 315 V CA 1.784 64.018 62.300 -0.109 0.000 1.049 315 V CB -1.121 30.498 31.823 -0.339 0.000 0.662 315 V HN 0.640 nan 8.190 nan 0.000 0.455 316 K N 1.589 121.903 120.400 -0.143 0.000 2.057 316 K HA -0.190 4.131 4.320 0.001 0.000 0.207 316 K C 2.462 178.964 176.600 -0.162 0.000 1.049 316 K CA 1.959 58.136 56.287 -0.183 0.000 0.931 316 K CB -0.292 32.105 32.500 -0.172 0.000 0.714 316 K HN 0.746 nan 8.250 nan 0.000 0.440 317 S N -0.483 115.116 115.700 -0.170 0.000 2.368 317 S HA -0.161 4.310 4.470 0.001 0.000 0.224 317 S C 1.966 176.449 174.600 -0.195 0.000 1.029 317 S CA 0.869 58.937 58.200 -0.220 0.000 0.988 317 S CB -0.728 62.270 63.200 -0.336 0.000 0.838 317 S HN 0.415 nan 8.310 nan 0.000 0.462 318 Y N 1.875 122.163 120.300 -0.019 0.000 2.373 318 Y HA 0.220 4.771 4.550 0.001 0.000 0.293 318 Y C 2.894 178.842 175.900 0.080 0.000 1.129 318 Y CA 0.425 58.540 58.100 0.025 0.000 1.226 318 Y CB -0.406 38.049 38.460 -0.008 0.000 1.000 318 Y HN 0.416 nan 8.280 nan 0.000 0.549 319 A N 0.135 123.038 122.820 0.138 0.000 1.929 319 A HA -0.167 4.154 4.320 0.001 0.000 0.216 319 A C 2.096 179.791 177.584 0.186 0.000 1.176 319 A CA 1.583 53.684 52.037 0.108 0.000 0.628 319 A CB -0.402 18.435 19.000 -0.272 0.000 0.816 319 A HN 0.293 nan 8.150 nan 0.000 0.444 320 R N -0.462 120.080 120.500 0.069 0.000 2.073 320 R HA 0.052 4.392 4.340 0.001 0.000 0.229 320 R C 1.773 178.191 176.300 0.197 0.000 1.120 320 R CA 1.366 57.541 56.100 0.125 0.000 0.967 320 R CB -0.947 29.360 30.300 0.012 0.000 0.862 320 R HN 0.377 nan 8.270 nan 0.000 0.436 321 L N -0.003 121.325 121.223 0.176 0.000 2.201 321 L HA 0.023 4.363 4.340 0.001 0.000 0.212 321 L C 1.910 178.952 176.870 0.288 0.000 1.105 321 L CA 1.336 56.293 54.840 0.195 0.000 0.775 321 L CB -0.547 41.613 42.059 0.169 0.000 0.913 321 L HN 0.249 nan 8.230 nan 0.000 0.440 322 F N -0.308 119.769 119.950 0.212 0.000 2.134 322 F HA -0.245 4.283 4.527 0.001 0.000 0.299 322 F C 2.701 178.685 175.800 0.307 0.000 1.097 322 F CA 1.683 59.831 58.000 0.248 0.000 1.264 322 F CB -0.425 38.745 39.000 0.283 0.000 1.001 322 F HN 0.271 nan 8.300 nan 0.000 0.479 323 S N -0.388 115.547 115.700 0.392 0.000 2.436 323 S HA -0.165 4.306 4.470 0.001 0.000 0.228 323 S C 2.093 176.782 174.600 0.148 0.000 1.014 323 S CA 0.916 59.262 58.200 0.245 0.000 0.950 323 S CB -0.593 62.827 63.200 0.365 0.000 0.784 323 S HN 0.563 nan 8.310 nan 0.000 0.504 324 K N 1.421 121.918 120.400 0.163 0.000 2.031 324 K HA -0.012 4.308 4.320 0.001 0.000 0.205 324 K C 2.145 178.811 176.600 0.109 0.000 1.049 324 K CA 1.487 57.846 56.287 0.121 0.000 0.939 324 K CB -0.426 32.144 32.500 0.116 0.000 0.717 324 K HN 0.374 nan 8.250 nan 0.000 0.438 325 S N 1.263 117.046 115.700 0.139 0.000 2.359 325 S HA -0.125 4.345 4.470 0.001 0.000 0.224 325 S C 1.923 176.590 174.600 0.112 0.000 1.035 325 S CA 1.515 59.813 58.200 0.164 0.000 1.018 325 S CB -0.280 63.104 63.200 0.307 0.000 0.876 325 S HN 0.293 nan 8.310 nan 0.000 0.448 326 I N 1.247 121.863 120.570 0.076 0.000 2.315 326 I HA -0.160 4.010 4.170 0.001 0.000 0.248 326 I C 2.643 178.791 176.117 0.053 0.000 1.117 326 I CA 1.137 62.465 61.300 0.047 0.000 1.404 326 I CB -0.247 37.746 38.000 -0.012 0.000 1.071 326 I HN 0.333 nan 8.210 nan 0.000 0.419 327 E N 0.269 120.500 120.200 0.052 0.000 2.204 327 E HA -0.173 4.178 4.350 0.001 0.000 0.194 327 E C 1.869 178.489 176.600 0.034 0.000 0.989 327 E CA 1.544 57.970 56.400 0.043 0.000 0.824 327 E CB 0.193 29.925 29.700 0.053 0.000 0.756 327 E HN 0.436 nan 8.360 nan 0.000 0.477 328 T N 0.314 114.892 114.554 0.040 0.000 2.939 328 T HA 0.045 4.395 4.350 0.001 0.000 0.254 328 T C 1.795 176.509 174.700 0.023 0.000 1.041 328 T CA 0.342 62.471 62.100 0.049 0.000 1.142 328 T CB -0.033 68.870 68.868 0.058 0.000 0.874 328 T HN 0.098 nan 8.240 nan 0.000 0.452 329 L N 1.637 122.818 121.223 -0.069 0.000 2.291 329 L HA 0.020 4.361 4.340 0.001 0.000 0.214 329 L C 2.777 179.567 176.870 -0.133 0.000 1.120 329 L CA 0.862 55.578 54.840 -0.207 0.000 0.799 329 L CB -0.461 41.476 42.059 -0.204 0.000 0.925 329 L HN 0.300 nan 8.230 nan 0.000 0.446 330 R N -0.515 119.906 120.500 -0.131 0.000 2.235 330 R HA -0.050 4.291 4.340 0.001 0.000 0.213 330 R C 1.738 177.940 176.300 -0.163 0.000 1.059 330 R CA 0.995 56.928 56.100 -0.278 0.000 0.997 330 R CB -0.720 29.382 30.300 -0.329 0.000 0.884 330 R HN 0.180 nan 8.270 nan 0.000 0.462 331 V N 1.341 121.241 119.914 -0.023 0.000 2.453 331 V HA -0.176 3.944 4.120 0.001 0.000 0.247 331 V C 2.215 178.325 176.094 0.027 0.000 1.048 331 V CA 1.635 63.940 62.300 0.008 0.000 1.049 331 V CB -0.830 31.022 31.823 0.049 0.000 0.672 331 V HN 0.435 nan 8.190 nan 0.000 0.457 332 H N -0.621 118.395 119.070 -0.090 0.000 2.387 332 H HA -0.139 4.417 4.556 0.001 0.000 0.299 332 H C 2.289 177.549 175.328 -0.113 0.000 1.090 332 H CA 1.780 57.781 56.048 -0.079 0.000 1.332 332 H CB 0.137 29.866 29.762 -0.055 0.000 1.386 332 H HN 0.312 nan 8.280 nan 0.000 0.516 333 L N 0.983 122.182 121.223 -0.040 0.000 2.201 333 L HA -0.043 4.297 4.340 0.001 0.000 0.212 333 L C 2.601 179.390 176.870 -0.135 0.000 1.105 333 L CA 1.089 55.843 54.840 -0.143 0.000 0.775 333 L CB -0.345 41.524 42.059 -0.316 0.000 0.913 333 L HN 0.145 nan 8.230 nan 0.000 0.440 334 A N -1.005 121.740 122.820 -0.125 0.000 1.978 334 A HA -0.114 4.206 4.320 0.001 0.000 0.220 334 A C 1.097 178.633 177.584 -0.079 0.000 1.170 334 A CA 1.045 53.018 52.037 -0.106 0.000 0.636 334 A CB -0.485 18.459 19.000 -0.092 0.000 0.810 334 A HN 0.424 nan 8.150 nan 0.000 0.448 335 E N -0.411 119.746 120.200 -0.071 0.000 2.349 335 E HA 0.410 4.760 4.350 0.001 0.000 0.265 335 E C 0.152 176.721 176.600 -0.052 0.000 1.064 335 E CA -0.373 55.992 56.400 -0.059 0.000 0.886 335 E CB 0.809 30.472 29.700 -0.062 0.000 1.036 335 E HN 0.348 nan 8.360 nan 0.000 0.413 346 K N 0.504 120.913 120.400 0.015 0.000 2.504 346 K HA 0.126 4.447 4.320 0.001 0.000 0.189 346 K C -0.141 176.436 176.600 -0.038 0.000 1.803 346 K CA -0.270 55.975 56.287 -0.070 0.000 1.040 346 K CB 0.228 32.685 32.500 -0.072 0.000 1.587 346 K HN -0.020 nan 8.250 nan 0.000 0.584 347 D N 3.224 123.630 120.400 0.009 0.000 2.117 347 D HA -0.124 4.516 4.640 0.001 0.000 0.197 347 D C 0.176 176.495 176.300 0.032 0.000 0.987 347 D CA 1.412 55.426 54.000 0.023 0.000 0.829 347 D CB -0.318 40.503 40.800 0.035 0.000 0.961 347 D HN 0.501 nan 8.370 nan 0.000 0.460 348 D N 1.106 121.534 120.400 0.048 0.000 2.424 348 D HA -0.033 4.608 4.640 0.001 0.000 0.244 348 D C -1.640 174.688 176.300 0.046 0.000 1.134 348 D CA -1.117 52.924 54.000 0.068 0.000 0.881 348 D CB 1.366 42.241 40.800 0.126 0.000 1.191 348 D HN 0.032 nan 8.370 nan 0.000 0.445 349 P HA -0.240 nan 4.420 nan 0.000 0.216 349 P C 1.519 178.854 177.300 0.058 0.000 1.153 349 P CA 1.643 64.777 63.100 0.057 0.000 0.858 349 P CB -0.070 31.669 31.700 0.065 0.000 0.789 350 S N 0.202 115.938 115.700 0.059 0.000 2.399 350 S HA -0.104 4.366 4.470 0.001 0.000 0.231 350 S C 2.252 176.893 174.600 0.068 0.000 1.022 350 S CA 1.241 59.476 58.200 0.059 0.000 0.983 350 S CB -1.410 61.800 63.200 0.018 0.000 0.803 350 S HN 0.187 nan 8.310 nan 0.000 0.480 351 A N 1.565 124.392 122.820 0.011 0.000 1.898 351 A HA 0.114 4.434 4.320 0.001 0.000 0.216 351 A C 2.225 179.691 177.584 -0.197 0.000 1.181 351 A CA 1.783 53.756 52.037 -0.106 0.000 0.620 351 A CB -0.684 18.207 19.000 -0.183 0.000 0.819 351 A HN 0.508 nan 8.150 nan 0.000 0.442 352 M N -0.011 119.538 119.600 -0.084 0.000 2.254 352 M HA -0.026 4.454 4.480 0.001 0.000 0.265 352 M C 0.889 177.226 176.300 0.063 0.000 1.066 352 M CA 1.527 56.805 55.300 -0.037 0.000 1.123 352 M CB -0.588 32.005 32.600 -0.011 0.000 1.388 352 M HN 0.317 nan 8.290 nan 0.000 0.425 353 D N -0.691 119.774 120.400 0.108 0.000 2.178 353 D HA -0.167 4.474 4.640 0.001 0.000 0.201 353 D C 1.701 178.139 176.300 0.229 0.000 0.980 353 D CA 1.151 55.250 54.000 0.164 0.000 0.842 353 D CB -0.373 40.520 40.800 0.154 0.000 0.948 353 D HN 0.440 nan 8.370 nan 0.000 0.472 354 F N 0.791 120.803 119.950 0.104 0.000 2.113 354 F HA -0.176 4.351 4.527 0.001 0.000 0.297 354 F C 2.126 178.042 175.800 0.195 0.000 1.103 354 F CA 0.958 59.064 58.000 0.176 0.000 1.248 354 F CB -0.206 38.933 39.000 0.233 0.000 0.999 354 F HN -0.195 nan 8.300 nan 0.000 0.475 355 V N -0.016 120.034 119.914 0.227 0.000 2.343 355 V HA -0.332 3.789 4.120 0.001 0.000 0.247 355 V C 2.287 178.413 176.094 0.053 0.000 1.051 355 V CA 2.413 64.786 62.300 0.122 0.000 1.036 355 V CB -1.397 30.454 31.823 0.047 0.000 0.654 355 V HN 0.434 nan 8.190 nan 0.000 0.451 356 T N 0.571 115.161 114.554 0.060 0.000 2.720 356 T HA -0.202 4.149 4.350 0.001 0.000 0.268 356 T C 2.113 176.787 174.700 -0.044 0.000 1.037 356 T CA 1.960 64.077 62.100 0.028 0.000 1.144 356 T CB -0.377 68.567 68.868 0.128 0.000 0.864 356 T HN 0.738 nan 8.240 nan 0.000 0.444 357 S N 2.288 118.031 115.700 0.071 0.000 2.335 357 S HA 0.115 4.586 4.470 0.001 0.000 0.217 357 S C 2.510 177.097 174.600 -0.020 0.000 1.032 357 S CA 0.768 59.033 58.200 0.109 0.000 0.985 357 S CB -0.892 62.492 63.200 0.306 0.000 0.896 357 S HN 0.474 nan 8.310 nan 0.000 0.445 358 A N 1.902 124.710 122.820 -0.020 0.000 2.024 358 A HA 0.290 4.611 4.320 0.001 0.000 0.220 358 A C 2.388 180.082 177.584 0.184 0.000 1.164 358 A CA 1.783 53.854 52.037 0.058 0.000 0.643 358 A CB -1.310 17.716 19.000 0.044 0.000 0.806 358 A HN 0.868 nan 8.150 nan 0.000 0.451 359 A N 0.165 123.044 122.820 0.097 0.000 1.843 359 A HA -0.098 4.222 4.320 0.001 0.000 0.213 359 A C 1.895 179.455 177.584 -0.041 0.000 1.202 359 A CA 1.322 53.411 52.037 0.087 0.000 0.607 359 A CB -0.558 18.472 19.000 0.051 0.000 0.847 359 A HN 0.483 nan 8.150 nan 0.000 0.445 360 N N -0.117 118.480 118.700 -0.173 0.000 2.272 360 N HA -0.141 4.600 4.740 0.001 0.000 0.185 360 N C 1.538 176.942 175.510 -0.176 0.000 1.014 360 N CA 1.193 54.080 53.050 -0.272 0.000 0.870 360 N CB -0.451 37.621 38.487 -0.692 0.000 0.975 360 N HN 0.372 nan 8.380 nan 0.000 0.433 361 L N 1.307 122.419 121.223 -0.185 0.000 2.005 361 L HA -0.082 4.259 4.340 0.001 0.000 0.207 361 L C 2.499 179.306 176.870 -0.105 0.000 1.072 361 L CA 1.494 56.200 54.840 -0.222 0.000 0.744 361 L CB -0.359 41.358 42.059 -0.569 0.000 0.895 361 L HN 0.032 nan 8.230 nan 0.000 0.433 362 R N -1.296 119.181 120.500 -0.038 0.000 2.115 362 R HA -0.137 4.204 4.340 0.001 0.000 0.230 362 R C 2.256 178.607 176.300 0.084 0.000 1.111 362 R CA 1.428 57.545 56.100 0.028 0.000 0.976 362 R CB -0.205 30.014 30.300 -0.136 0.000 0.870 362 R HN 0.318 nan 8.270 nan 0.000 0.445 363 M N -0.833 118.784 119.600 0.028 0.000 2.117 363 M HA -0.204 4.276 4.480 0.001 0.000 0.262 363 M C 2.139 178.477 176.300 0.063 0.000 1.065 363 M CA 2.001 57.323 55.300 0.037 0.000 1.114 363 M CB -0.309 32.283 32.600 -0.013 0.000 1.361 363 M HN 0.331 nan 8.290 nan 0.000 0.408 364 H N 0.262 119.310 119.070 -0.037 0.000 2.387 364 H HA -0.070 4.487 4.556 0.001 0.000 0.299 364 H C 1.638 176.929 175.328 -0.061 0.000 1.090 364 H CA 1.907 57.929 56.048 -0.043 0.000 1.332 364 H CB -0.084 29.646 29.762 -0.054 0.000 1.386 364 H HN 0.326 nan 8.280 nan 0.000 0.516 365 I N -0.743 119.755 120.570 -0.121 0.000 2.226 365 I HA -0.228 3.942 4.170 0.001 0.000 0.245 365 I C 0.778 176.649 176.117 -0.411 0.000 1.100 365 I CA 1.006 62.139 61.300 -0.280 0.000 1.374 365 I CB -0.128 37.750 38.000 -0.203 0.000 1.057 365 I HN 0.162 nan 8.210 nan 0.000 0.413 366 F N 1.209 121.053 119.950 -0.176 0.000 2.898 366 F HA 0.185 4.713 4.527 0.000 0.000 0.290 366 F C 1.123 176.853 175.800 -0.115 0.000 1.195 366 F CA -0.227 57.688 58.000 -0.142 0.000 1.387 366 F CB -0.500 38.447 39.000 -0.088 0.000 0.976 366 F HN -0.121 nan 8.300 nan 0.000 0.510 367 S N 0.995 116.647 115.700 -0.080 0.000 3.559 367 S HA -0.283 4.188 4.470 0.001 0.000 0.369 367 S C 0.043 174.644 174.600 0.002 0.000 0.987 367 S CA 0.531 58.688 58.200 -0.071 0.000 1.187 367 S CB -1.234 61.930 63.200 -0.060 0.000 0.914 367 S HN 0.564 nan 8.310 nan 0.000 0.480 368 M N 1.090 120.700 119.600 0.016 0.000 2.393 368 M HA 0.364 4.844 4.480 0.001 0.000 0.316 368 M C -0.070 176.248 176.300 0.031 0.000 1.087 368 M CA -0.581 54.737 55.300 0.030 0.000 0.937 368 M CB 1.277 33.898 32.600 0.035 0.000 1.668 368 M HN 0.173 nan 8.290 nan 0.000 0.438 369 N N 3.378 122.097 118.700 0.031 0.000 2.447 369 N HA 0.164 4.905 4.740 0.001 0.000 0.263 369 N C -0.805 174.718 175.510 0.022 0.000 1.226 369 N CA 0.522 53.595 53.050 0.038 0.000 0.906 369 N CB 0.586 39.097 38.487 0.040 0.000 1.060 369 N HN 0.589 nan 8.380 nan 0.000 0.468 370 M N 2.487 122.103 119.600 0.027 0.000 2.243 370 M HA 0.125 4.606 4.480 0.001 0.000 0.341 370 M C 0.502 176.794 176.300 -0.013 0.000 1.130 370 M CA 0.211 55.499 55.300 -0.021 0.000 1.162 370 M CB 0.646 33.227 32.600 -0.032 0.000 1.497 370 M HN 0.258 nan 8.290 nan 0.000 0.456 371 K N 1.224 121.591 120.400 -0.055 0.000 2.166 371 K HA 0.440 4.760 4.320 0.001 0.000 0.245 371 K C -0.193 176.419 176.600 0.021 0.000 0.967 371 K CA -0.385 55.895 56.287 -0.011 0.000 0.863 371 K CB 1.800 34.282 32.500 -0.030 0.000 1.107 371 K HN 0.827 nan 8.250 nan 0.000 0.436 372 S N 0.381 116.137 115.700 0.093 0.000 2.645 372 S HA 0.225 4.696 4.470 0.001 0.000 0.266 372 S C 1.215 175.905 174.600 0.150 0.000 1.258 372 S CA -0.537 57.760 58.200 0.161 0.000 0.990 372 S CB 1.570 64.875 63.200 0.176 0.000 0.967 372 S HN 0.670 nan 8.310 nan 0.000 0.556 373 R N -0.531 120.084 120.500 0.191 0.000 2.081 373 R HA -0.107 4.233 4.340 0.001 0.000 0.235 373 R C 2.112 178.505 176.300 0.155 0.000 1.131 373 R CA 1.601 57.799 56.100 0.164 0.000 0.960 373 R CB -0.587 29.817 30.300 0.173 0.000 0.856 373 R HN 0.775 nan 8.270 nan 0.000 0.436 374 F N 2.051 122.033 119.950 0.054 0.000 2.095 374 F HA -0.239 4.289 4.527 0.001 0.000 0.298 374 F C 1.575 177.399 175.800 0.041 0.000 1.104 374 F CA 2.065 60.091 58.000 0.043 0.000 1.232 374 F CB -0.308 38.716 39.000 0.039 0.000 0.987 374 F HN 0.053 nan 8.300 nan 0.000 0.475 375 D N 0.471 120.870 120.400 -0.000 0.000 2.117 375 D HA -0.146 4.495 4.640 0.001 0.000 0.198 375 D C 2.416 178.647 176.300 -0.115 0.000 0.982 375 D CA 1.780 55.720 54.000 -0.099 0.000 0.828 375 D CB -0.354 40.470 40.800 0.040 0.000 0.967 375 D HN 0.369 nan 8.370 nan 0.000 0.464 376 I N 0.323 120.857 120.570 -0.059 0.000 2.252 376 I HA -0.235 3.935 4.170 0.001 0.000 0.245 376 I C 2.210 178.286 176.117 -0.068 0.000 1.102 376 I CA 0.763 62.025 61.300 -0.063 0.000 1.385 376 I CB -0.104 37.875 38.000 -0.035 0.000 1.064 376 I HN -0.072 nan 8.210 nan 0.000 0.414 377 K N 1.701 122.059 120.400 -0.070 0.000 2.020 377 K HA -0.223 4.098 4.320 0.001 0.000 0.212 377 K C 2.227 178.773 176.600 -0.091 0.000 1.050 377 K CA 2.509 58.755 56.287 -0.067 0.000 0.929 377 K CB -0.504 31.968 32.500 -0.047 0.000 0.714 377 K HN 0.399 nan 8.250 nan 0.000 0.443 378 S N -0.248 115.347 115.700 -0.174 0.000 2.387 378 S HA -0.118 4.352 4.470 0.001 0.000 0.226 378 S C 2.183 176.770 174.600 -0.021 0.000 1.026 378 S CA 1.231 59.348 58.200 -0.138 0.000 0.972 378 S CB -0.360 62.681 63.200 -0.265 0.000 0.814 378 S HN 0.308 nan 8.310 nan 0.000 0.477 379 M N 1.611 121.204 119.600 -0.012 0.000 2.086 379 M HA -0.026 4.454 4.480 0.001 0.000 0.261 379 M C 2.756 179.080 176.300 0.042 0.000 1.067 379 M CA 1.685 57.025 55.300 0.067 0.000 1.116 379 M CB -0.762 31.769 32.600 -0.115 0.000 1.348 379 M HN 0.576 nan 8.290 nan 0.000 0.407 380 A N 0.139 122.950 122.820 -0.015 0.000 1.933 380 A HA -0.048 4.273 4.320 0.001 0.000 0.218 380 A C 2.249 179.852 177.584 0.032 0.000 1.175 380 A CA 1.811 53.848 52.037 -0.000 0.000 0.628 380 A CB -1.344 17.645 19.000 -0.018 0.000 0.814 380 A HN 0.577 nan 8.150 nan 0.000 0.444 381 G N -0.644 108.172 108.800 0.027 0.000 2.534 381 G HA2 -0.156 3.804 3.960 0.001 0.000 0.217 381 G HA3 -0.156 3.804 3.960 0.001 0.000 0.217 381 G C 1.120 176.058 174.900 0.062 0.000 1.128 381 G CA 0.824 45.945 45.100 0.034 0.000 0.784 381 G HN 0.694 nan 8.290 nan 0.000 0.542 382 N N -0.270 118.495 118.700 0.108 0.000 2.270 382 N HA 0.230 4.970 4.740 0.001 0.000 0.198 382 N C -0.094 175.529 175.510 0.189 0.000 1.117 382 N CA -0.388 52.746 53.050 0.140 0.000 0.845 382 N CB 0.424 39.012 38.487 0.169 0.000 0.980 382 N HN 0.226 nan 8.380 nan 0.000 0.486 383 I N 2.226 122.898 120.570 0.169 0.000 2.406 383 I HA 0.057 4.228 4.170 0.001 0.000 0.293 383 I C -0.032 176.151 176.117 0.109 0.000 1.101 383 I CA -0.061 61.337 61.300 0.163 0.000 1.334 383 I CB 0.281 38.353 38.000 0.119 0.000 1.421 383 I HN -0.036 nan 8.210 nan 0.000 0.513 384 I N 9.700 130.331 120.570 0.102 0.000 2.452 384 I HA 0.131 4.302 4.170 0.001 0.000 0.287 384 I C -1.699 174.447 176.117 0.048 0.000 1.079 384 I CA -1.640 59.697 61.300 0.062 0.000 1.387 384 I CB 0.161 38.190 38.000 0.048 0.000 1.404 384 I HN 0.339 nan 8.210 nan 0.000 0.522 385 P HA 0.079 nan 4.420 nan 0.000 0.268 385 P C -0.547 176.740 177.300 -0.021 0.000 1.205 385 P CA -0.341 62.768 63.100 0.015 0.000 0.771 385 P CB 0.726 32.432 31.700 0.009 0.000 0.858 386 A N 3.832 126.645 122.820 -0.011 0.000 2.425 386 A HA 0.403 4.724 4.320 0.001 0.000 0.249 386 A C 0.267 177.807 177.584 -0.073 0.000 1.084 386 A CA -0.347 51.672 52.037 -0.031 0.000 0.781 386 A CB -0.400 18.597 19.000 -0.004 0.000 1.019 386 A HN 0.515 nan 8.150 nan 0.000 0.490 387 I N 2.520 123.023 120.570 -0.111 0.000 2.437 387 I HA 0.260 4.431 4.170 0.001 0.000 0.279 387 I C 1.239 177.308 176.117 -0.080 0.000 1.028 387 I CA -0.353 60.862 61.300 -0.141 0.000 1.142 387 I CB 1.565 39.381 38.000 -0.307 0.000 1.266 387 I HN 0.792 nan 8.210 nan 0.000 0.461 388 A N 3.718 126.508 122.820 -0.050 0.000 1.978 388 A HA -0.163 4.157 4.320 0.001 0.000 0.220 388 A C 2.189 179.743 177.584 -0.050 0.000 1.170 388 A CA 2.292 54.307 52.037 -0.038 0.000 0.636 388 A CB -0.438 18.548 19.000 -0.024 0.000 0.810 388 A HN 0.672 nan 8.150 nan 0.000 0.448 389 T N -0.854 113.673 114.554 -0.045 0.000 2.915 389 T HA -0.084 4.267 4.350 0.001 0.000 0.269 389 T C 1.903 176.590 174.700 -0.021 0.000 1.071 389 T CA 1.970 64.048 62.100 -0.036 0.000 1.132 389 T CB -0.371 68.493 68.868 -0.008 0.000 0.878 389 T HN 0.593 nan 8.240 nan 0.000 0.479 390 T N 2.003 116.548 114.554 -0.015 0.000 2.857 390 T HA -0.045 4.306 4.350 0.001 0.000 0.266 390 T C 1.950 176.645 174.700 -0.008 0.000 1.048 390 T CA 0.800 62.903 62.100 0.006 0.000 1.139 390 T CB -0.248 68.623 68.868 0.004 0.000 0.874 390 T HN 0.355 nan 8.240 nan 0.000 0.455 391 N N 1.502 120.188 118.700 -0.023 0.000 2.244 391 N HA 0.028 4.768 4.740 0.001 0.000 0.183 391 N C 2.047 177.533 175.510 -0.039 0.000 1.016 391 N CA 1.097 54.133 53.050 -0.025 0.000 0.866 391 N CB -0.398 38.075 38.487 -0.022 0.000 0.980 391 N HN 0.431 nan 8.380 nan 0.000 0.430 392 A N 0.633 123.417 122.820 -0.059 0.000 1.898 392 A HA -0.045 4.275 4.320 0.001 0.000 0.216 392 A C 2.495 180.046 177.584 -0.054 0.000 1.181 392 A CA 1.060 53.048 52.037 -0.082 0.000 0.620 392 A CB -0.691 18.236 19.000 -0.121 0.000 0.819 392 A HN 0.083 nan 8.150 nan 0.000 0.442 393 V N 0.707 120.601 119.914 -0.033 0.000 2.295 393 V HA -0.246 3.874 4.120 0.001 0.000 0.246 393 V C 2.439 178.523 176.094 -0.016 0.000 1.049 393 V CA 1.814 64.104 62.300 -0.017 0.000 1.024 393 V CB -0.641 31.184 31.823 0.004 0.000 0.648 393 V HN 0.512 nan 8.190 nan 0.000 0.447 394 I N 0.632 121.193 120.570 -0.016 0.000 2.252 394 I HA -0.170 4.001 4.170 0.001 0.000 0.245 394 I C 2.678 178.778 176.117 -0.029 0.000 1.102 394 I CA 1.895 63.183 61.300 -0.019 0.000 1.385 394 I CB -1.680 36.311 38.000 -0.014 0.000 1.064 394 I HN 0.313 nan 8.210 nan 0.000 0.414 395 A N 0.888 123.688 122.820 -0.033 0.000 2.015 395 A HA -0.042 4.278 4.320 0.001 0.000 0.219 395 A C 2.466 180.028 177.584 -0.036 0.000 1.163 395 A CA 1.647 53.662 52.037 -0.038 0.000 0.646 395 A CB -1.156 17.822 19.000 -0.036 0.000 0.806 395 A HN 0.438 nan 8.150 nan 0.000 0.448 396 G N -0.395 108.387 108.800 -0.030 0.000 2.421 396 G HA2 -0.044 3.916 3.960 0.001 0.000 0.217 396 G HA3 -0.044 3.916 3.960 0.001 0.000 0.217 396 G C 1.496 176.387 174.900 -0.015 0.000 1.143 396 G CA 0.821 45.909 45.100 -0.021 0.000 0.784 396 G HN 0.428 nan 8.290 nan 0.000 0.541 397 L N 0.000 121.211 121.223 -0.020 0.000 2.109 397 L HA 0.073 4.413 4.340 0.001 0.000 0.207 397 L C 2.765 179.621 176.870 -0.025 0.000 1.086 397 L CA 0.371 55.200 54.840 -0.019 0.000 0.760 397 L CB -0.321 41.724 42.059 -0.023 0.000 0.910 397 L HN 0.169 nan 8.230 nan 0.000 0.437 398 I N -0.563 119.985 120.570 -0.036 0.000 2.118 398 I HA -0.313 3.858 4.170 0.001 0.000 0.241 398 I C 2.456 178.545 176.117 -0.046 0.000 1.070 398 I CA 1.421 62.692 61.300 -0.048 0.000 1.327 398 I CB -0.328 37.633 38.000 -0.065 0.000 1.034 398 I HN 0.004 nan 8.210 nan 0.000 0.405 399 V N 0.797 120.683 119.914 -0.046 0.000 2.332 399 V HA -0.291 3.829 4.120 0.001 0.000 0.248 399 V C 2.355 178.468 176.094 0.033 0.000 1.055 399 V CA 1.741 64.024 62.300 -0.029 0.000 1.038 399 V CB -0.621 31.195 31.823 -0.012 0.000 0.651 399 V HN 0.380 nan 8.190 nan 0.000 0.450 400 L N -0.373 120.864 121.223 0.023 0.000 2.083 400 L HA -0.135 4.205 4.340 0.001 0.000 0.209 400 L C 2.774 179.661 176.870 0.028 0.000 1.083 400 L CA 1.280 56.139 54.840 0.032 0.000 0.752 400 L CB -0.510 41.560 42.059 0.018 0.000 0.899 400 L HN 0.344 nan 8.230 nan 0.000 0.433 401 E N -0.050 120.157 120.200 0.012 0.000 2.072 401 E HA -0.131 4.219 4.350 0.001 0.000 0.191 401 E C 2.196 178.812 176.600 0.026 0.000 0.985 401 E CA 1.205 57.611 56.400 0.010 0.000 0.801 401 E CB -0.465 29.229 29.700 -0.009 0.000 0.750 401 E HN 0.497 nan 8.360 nan 0.000 0.452 402 G N 1.838 110.656 108.800 0.030 0.000 2.476 402 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 402 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 402 G C 1.754 176.730 174.900 0.127 0.000 1.164 402 G CA 0.814 45.955 45.100 0.068 0.000 0.768 402 G HN 0.181 nan 8.290 nan 0.000 0.560 403 L N -0.171 121.132 121.223 0.133 0.000 2.079 403 L HA -0.088 4.253 4.340 0.001 0.000 0.210 403 L C 2.975 179.885 176.870 0.066 0.000 1.081 403 L CA 1.397 56.307 54.840 0.116 0.000 0.752 403 L CB -0.290 41.828 42.059 0.098 0.000 0.896 403 L HN 0.216 nan 8.230 nan 0.000 0.433 404 K N 0.138 120.568 120.400 0.051 0.000 2.062 404 K HA -0.089 4.232 4.320 0.001 0.000 0.205 404 K C 2.059 178.679 176.600 0.034 0.000 1.051 404 K CA 1.136 57.443 56.287 0.034 0.000 0.941 404 K CB -0.116 32.399 32.500 0.026 0.000 0.719 404 K HN 0.205 nan 8.250 nan 0.000 0.440 405 I N 1.310 121.904 120.570 0.041 0.000 2.142 405 I HA -0.286 3.884 4.170 0.001 0.000 0.240 405 I C 1.993 178.136 176.117 0.043 0.000 1.078 405 I CA 1.346 62.670 61.300 0.039 0.000 1.343 405 I CB -0.287 37.738 38.000 0.042 0.000 1.046 405 I HN 0.101 nan 8.210 nan 0.000 0.405 406 L N -0.540 120.719 121.223 0.060 0.000 2.456 406 L HA -0.097 4.244 4.340 0.001 0.000 0.224 406 L C 2.354 179.239 176.870 0.025 0.000 1.148 406 L CA 0.542 55.413 54.840 0.052 0.000 0.825 406 L CB -0.511 41.594 42.059 0.077 0.000 0.937 406 L HN 0.166 nan 8.230 nan 0.000 0.450 407 S N -0.344 115.371 115.700 0.025 0.000 2.528 407 S HA 0.122 4.593 4.470 0.001 0.000 0.219 407 S C 1.500 176.107 174.600 0.012 0.000 0.985 407 S CA 0.698 58.906 58.200 0.013 0.000 0.914 407 S CB -0.017 63.192 63.200 0.015 0.000 0.776 407 S HN 0.658 nan 8.310 nan 0.000 0.526 408 G N 1.302 110.112 108.800 0.016 0.000 2.136 408 G HA2 -0.232 3.729 3.960 0.001 0.000 0.242 408 G HA3 -0.232 3.729 3.960 0.001 0.000 0.242 408 G C 0.140 175.048 174.900 0.013 0.000 0.989 408 G CA 0.332 45.440 45.100 0.014 0.000 0.682 408 G HN 0.514 nan 8.290 nan 0.000 0.522 409 K N 0.820 121.229 120.400 0.016 0.000 3.109 409 K HA 0.376 4.696 4.320 0.001 0.000 0.214 409 K C 2.000 178.609 176.600 0.016 0.000 1.196 409 K CA -0.591 55.705 56.287 0.014 0.000 1.115 409 K CB 0.105 32.614 32.500 0.014 0.000 1.103 409 K HN 0.337 nan 8.250 nan 0.000 0.467 410 I N 0.489 121.068 120.570 0.016 0.000 2.361 410 I HA -0.250 3.920 4.170 0.001 0.000 0.251 410 I C 1.479 177.604 176.117 0.014 0.000 1.133 410 I CA 1.323 62.633 61.300 0.016 0.000 1.413 410 I CB -1.157 36.852 38.000 0.016 0.000 1.073 410 I HN 0.360 nan 8.210 nan 0.000 0.424 411 D N 1.199 121.607 120.400 0.013 0.000 2.311 411 D HA -0.241 4.399 4.640 0.001 0.000 0.212 411 D C 1.766 178.074 176.300 0.013 0.000 0.972 411 D CA 1.027 55.035 54.000 0.013 0.000 0.887 411 D CB -0.570 40.238 40.800 0.012 0.000 0.915 411 D HN 0.511 nan 8.370 nan 0.000 0.497 412 Q N -0.783 119.025 119.800 0.013 0.000 2.356 412 Q HA 0.157 4.497 4.340 0.001 0.000 0.205 412 Q C 0.273 176.280 176.000 0.012 0.000 0.901 412 Q CA -0.229 55.581 55.803 0.013 0.000 0.938 412 Q CB 0.613 29.359 28.738 0.013 0.000 1.081 412 Q HN 0.241 nan 8.270 nan 0.000 0.517 413 C N 1.334 120.640 119.300 0.011 0.000 2.700 413 C HA 0.351 4.811 4.460 0.001 0.000 0.397 413 C C 0.651 175.644 174.990 0.005 0.000 1.301 413 C CA -0.196 58.826 59.018 0.007 0.000 2.219 413 C CB -0.017 27.727 27.740 0.007 0.000 2.699 413 C HN 0.352 nan 8.230 nan 0.000 0.669 414 R N -0.334 120.163 120.500 -0.004 0.000 2.707 414 R HA 0.431 4.772 4.340 0.001 0.000 0.272 414 R C -1.048 175.229 176.300 -0.038 0.000 1.011 414 R CA -0.233 55.863 56.100 -0.006 0.000 0.893 414 R CB 1.428 31.729 30.300 0.002 0.000 1.233 414 R HN 0.711 nan 8.270 nan 0.000 0.464 415 T N 3.517 118.041 114.554 -0.048 0.000 2.723 415 T HA 0.415 4.765 4.350 0.001 0.000 0.297 415 T C 0.046 174.616 174.700 -0.216 0.000 0.925 415 T CA -0.072 61.933 62.100 -0.160 0.000 1.030 415 T CB -0.093 68.682 68.868 -0.155 0.000 0.905 415 T HN 0.246 nan 8.240 nan 0.000 0.502 416 I N 4.295 124.704 120.570 -0.267 0.000 2.330 416 I HA 0.381 4.551 4.170 0.001 0.000 0.289 416 I C -0.472 175.475 176.117 -0.282 0.000 1.001 416 I CA -0.698 60.500 61.300 -0.170 0.000 1.193 416 I CB 0.778 38.734 38.000 -0.073 0.000 1.345 416 I HN 0.485 nan 8.210 nan 0.000 0.461 417 F N 6.312 126.271 119.950 0.015 0.000 2.404 417 F HA 0.424 4.952 4.527 0.001 0.000 0.339 417 F C -0.032 175.778 175.800 0.017 0.000 1.105 417 F CA -0.790 57.219 58.000 0.016 0.000 1.087 417 F CB 1.439 40.446 39.000 0.011 0.000 1.143 417 F HN 0.267 nan 8.300 nan 0.000 0.491 418 L N 4.139 125.482 121.223 0.199 0.000 2.295 418 L HA 0.446 4.786 4.340 0.001 0.000 0.285 418 L C -0.679 176.268 176.870 0.130 0.000 1.035 418 L CA -0.367 54.551 54.840 0.130 0.000 0.806 418 L CB 0.787 42.902 42.059 0.094 0.000 1.214 418 L HN 0.592 nan 8.230 nan 0.000 0.426 419 N N 3.335 122.088 118.700 0.088 0.000 2.483 419 N HA 0.280 5.021 4.740 0.001 0.000 0.285 419 N C 0.084 175.614 175.510 0.033 0.000 1.210 419 N CA -0.662 52.421 53.050 0.056 0.000 0.931 419 N CB 2.005 40.508 38.487 0.028 0.000 1.220 419 N HN 0.641 nan 8.380 nan 0.000 0.542 420 K N 0.425 120.824 120.400 -0.002 0.000 2.098 420 K HA 0.049 4.370 4.320 0.001 0.000 0.203 420 K C 0.138 176.659 176.600 -0.132 0.000 1.051 420 K CA 1.058 57.282 56.287 -0.106 0.000 0.957 420 K CB 0.375 32.802 32.500 -0.123 0.000 0.738 420 K HN 0.481 nan 8.250 nan 0.000 0.447 421 Q N 0.514 120.267 119.800 -0.078 0.000 2.387 421 Q HA 0.365 4.706 4.340 0.001 0.000 0.273 421 Q C -2.607 173.371 176.000 -0.036 0.000 1.089 421 Q CA -2.654 53.109 55.803 -0.066 0.000 0.824 421 Q CB 2.088 30.788 28.738 -0.062 0.000 1.367 421 Q HN 0.037 nan 8.270 nan 0.000 0.443 422 P HA -0.041 nan 4.420 nan 0.000 0.268 422 P C -0.881 176.409 177.300 -0.017 0.000 1.204 422 P CA -0.150 62.939 63.100 -0.017 0.000 0.768 422 P CB 0.382 32.072 31.700 -0.016 0.000 0.842 423 N N 5.179 123.872 118.700 -0.012 0.000 2.294 423 N HA 0.106 4.846 4.740 0.001 0.000 0.248 423 N C -1.588 173.914 175.510 -0.013 0.000 1.300 423 N CA -1.668 51.373 53.050 -0.015 0.000 0.925 423 N CB -1.283 37.194 38.487 -0.015 0.000 1.188 423 N HN 0.178 nan 8.380 nan 0.000 0.512 424 P HA -0.133 nan 4.420 nan 0.000 0.219 424 P C 0.336 177.630 177.300 -0.009 0.000 1.146 424 P CA 1.468 64.560 63.100 -0.012 0.000 0.808 424 P CB 0.102 31.794 31.700 -0.013 0.000 0.779 425 R N 0.079 120.575 120.500 -0.007 0.000 2.325 425 R HA 0.127 4.467 4.340 0.001 0.000 0.214 425 R C 0.609 176.908 176.300 -0.002 0.000 0.961 425 R CA -0.028 56.070 56.100 -0.003 0.000 1.086 425 R CB -0.480 29.820 30.300 -0.001 0.000 1.037 425 R HN 0.116 nan 8.270 nan 0.000 0.493 426 K N 0.217 120.615 120.400 -0.004 0.000 3.129 426 K HA -0.214 4.107 4.320 0.001 0.000 0.273 426 K C -0.853 175.747 176.600 0.000 0.000 1.123 426 K CA 0.959 57.244 56.287 -0.004 0.000 0.800 426 K CB -1.168 31.331 32.500 -0.003 0.000 1.238 426 K HN 0.214 nan 8.250 nan 0.000 0.492 427 K N 0.826 121.228 120.400 0.003 0.000 2.265 427 K HA 0.242 4.562 4.320 0.001 0.000 0.267 427 K C 0.630 177.238 176.600 0.013 0.000 0.994 427 K CA -0.500 55.794 56.287 0.011 0.000 0.860 427 K CB 1.367 33.877 32.500 0.018 0.000 1.099 427 K HN -0.014 nan 8.250 nan 0.000 0.448 428 L N 3.913 125.145 121.223 0.015 0.000 2.298 428 L HA 0.217 4.557 4.340 0.001 0.000 0.209 428 L C -0.164 176.729 176.870 0.039 0.000 1.084 428 L CA 0.961 55.812 54.840 0.019 0.000 0.816 428 L CB 0.491 42.555 42.059 0.009 0.000 0.967 428 L HN 0.480 nan 8.230 nan 0.000 0.460 429 L N 0.502 121.750 121.223 0.041 0.000 2.287 429 L HA 0.410 4.750 4.340 0.001 0.000 0.287 429 L C -1.079 175.832 176.870 0.068 0.000 1.022 429 L CA -0.676 54.198 54.840 0.056 0.000 0.814 429 L CB 1.762 43.843 42.059 0.038 0.000 1.217 429 L HN -0.344 nan 8.230 nan 0.000 0.420 430 V N 5.171 125.153 119.914 0.113 0.000 2.293 430 V HA 0.334 4.455 4.120 0.001 0.000 0.275 430 V C -2.100 174.088 176.094 0.158 0.000 1.021 430 V CA -1.558 60.821 62.300 0.131 0.000 0.815 430 V CB 1.265 33.176 31.823 0.147 0.000 1.025 430 V HN 0.559 nan 8.190 nan 0.000 0.448 431 P HA 0.444 nan 4.420 nan 0.000 0.285 431 P C -0.889 176.467 177.300 0.094 0.000 1.259 431 P CA -0.331 62.813 63.100 0.073 0.000 0.794 431 P CB 1.339 33.063 31.700 0.041 0.000 0.940 432 C N 1.828 121.185 119.300 0.095 0.000 2.797 432 C HA 0.717 5.178 4.460 0.001 0.000 0.306 432 C C 0.645 175.675 174.990 0.066 0.000 1.207 432 C CA -0.666 58.416 59.018 0.105 0.000 1.507 432 C CB 1.461 29.318 27.740 0.196 0.000 2.028 432 C HN 0.698 nan 8.230 nan 0.000 0.475 433 A N 2.313 125.167 122.820 0.056 0.000 2.531 433 A HA 0.414 4.735 4.320 0.001 0.000 0.236 433 A C -0.157 177.454 177.584 0.046 0.000 1.062 433 A CA 0.176 52.238 52.037 0.042 0.000 0.760 433 A CB 0.019 19.041 19.000 0.037 0.000 0.995 433 A HN 0.854 nan 8.150 nan 0.000 0.501 434 L N 2.694 123.938 121.223 0.035 0.000 2.367 434 L HA 0.158 4.498 4.340 0.001 0.000 0.275 434 L C 0.021 176.918 176.870 0.045 0.000 1.129 434 L CA -0.348 54.514 54.840 0.037 0.000 0.839 434 L CB 0.432 42.507 42.059 0.026 0.000 1.133 434 L HN 0.645 nan 8.230 nan 0.000 0.453 435 D N 4.705 125.141 120.400 0.059 0.000 2.302 435 D HA 0.238 4.878 4.640 0.001 0.000 0.248 435 D C -2.125 174.210 176.300 0.058 0.000 1.094 435 D CA -0.989 53.053 54.000 0.070 0.000 0.897 435 D CB 1.202 42.068 40.800 0.110 0.000 1.200 435 D HN 0.263 nan 8.370 nan 0.000 0.429 436 P HA 0.161 nan 4.420 nan 0.000 0.272 436 P C -2.604 174.712 177.300 0.027 0.000 1.240 436 P CA -1.207 61.913 63.100 0.033 0.000 0.791 436 P CB -0.498 31.219 31.700 0.029 0.000 0.978 437 P HA -0.004 nan 4.420 nan 0.000 0.265 437 P C 0.067 177.354 177.300 -0.023 0.000 1.187 437 P CA 0.459 63.550 63.100 -0.014 0.000 0.766 437 P CB -0.025 31.666 31.700 -0.015 0.000 0.820 438 N N 4.524 123.183 118.700 -0.068 0.000 2.401 438 N HA 0.102 4.843 4.740 0.001 0.000 0.255 438 N C -1.653 173.828 175.510 -0.047 0.000 1.110 438 N CA -2.144 50.856 53.050 -0.083 0.000 0.949 438 N CB 0.127 38.478 38.487 -0.226 0.000 1.110 438 N HN 0.149 nan 8.380 nan 0.000 0.490 439 P HA -0.084 nan 4.420 nan 0.000 0.218 439 P C 0.200 177.499 177.300 -0.001 0.000 1.146 439 P CA 1.101 64.197 63.100 -0.006 0.000 0.813 439 P CB 0.338 32.039 31.700 0.003 0.000 0.778 440 N N -1.957 116.741 118.700 -0.003 0.000 2.336 440 N HA -0.012 4.729 4.740 0.001 0.000 0.189 440 N C 0.243 175.775 175.510 0.036 0.000 1.113 440 N CA -0.029 53.030 53.050 0.016 0.000 0.858 440 N CB -0.766 37.733 38.487 0.019 0.000 0.970 440 N HN 0.149 nan 8.380 nan 0.000 0.471 441 C N 2.394 121.698 119.300 0.007 0.000 2.538 441 C HA -0.077 4.384 4.460 0.001 0.000 0.408 441 C C 1.956 177.001 174.990 0.093 0.000 1.421 441 C CA -0.435 58.600 59.018 0.029 0.000 1.642 441 C CB -1.261 26.445 27.740 -0.056 0.000 2.553 441 C HN 0.643 nan 8.230 nan 0.000 0.604 442 Y N 4.532 124.840 120.300 0.014 0.000 2.502 442 Y HA 0.343 4.894 4.550 0.001 0.000 0.295 442 Y C 0.961 176.942 175.900 0.134 0.000 1.193 442 Y CA 0.472 58.604 58.100 0.054 0.000 1.295 442 Y CB -0.282 38.212 38.460 0.056 0.000 1.059 442 Y HN 0.416 nan 8.280 nan 0.000 0.514 443 V N -0.333 119.403 119.914 -0.297 0.000 3.001 443 V HA -0.114 4.007 4.120 0.001 0.000 0.228 443 V C 2.262 178.284 176.094 -0.120 0.000 1.204 443 V CA 0.797 62.887 62.300 -0.350 0.000 1.247 443 V CB -0.181 31.269 31.823 -0.622 0.000 1.093 443 V HN 0.635 nan 8.190 nan 0.000 0.504 444 C N 1.438 120.664 119.300 -0.123 0.000 2.618 444 C HA 0.665 5.126 4.460 0.001 0.000 0.264 444 C C 1.348 176.319 174.990 -0.030 0.000 1.334 444 C CA -0.605 58.369 59.018 -0.073 0.000 1.731 444 C CB -1.511 26.181 27.740 -0.080 0.000 1.852 444 C HN 0.397 nan 8.230 nan 0.000 0.566 445 A N 1.251 124.061 122.820 -0.017 0.000 2.332 445 A HA 0.525 4.846 4.320 0.001 0.000 0.258 445 A C 0.420 178.006 177.584 0.003 0.000 1.087 445 A CA 0.227 52.261 52.037 -0.004 0.000 0.802 445 A CB 0.106 19.107 19.000 0.003 0.000 1.042 445 A HN 0.538 nan 8.150 nan 0.000 0.489 446 S N 1.028 116.727 115.700 -0.002 0.000 2.505 446 S HA 0.299 4.769 4.470 0.001 0.000 0.276 446 S C -0.011 174.581 174.600 -0.012 0.000 1.274 446 S CA -0.225 57.971 58.200 -0.007 0.000 1.053 446 S CB -0.364 62.831 63.200 -0.008 0.000 0.919 446 S HN 0.601 nan 8.310 nan 0.000 0.490 447 K N 2.300 122.685 120.400 -0.026 0.000 3.619 447 K HA -0.089 4.231 4.320 0.001 0.000 0.275 447 K C -2.506 174.072 176.600 -0.038 0.000 0.993 447 K CA 0.311 56.572 56.287 -0.043 0.000 0.787 447 K CB -1.722 30.757 32.500 -0.035 0.000 1.431 447 K HN 0.591 nan 8.250 nan 0.000 0.451 448 P HA 0.266 nan 4.420 nan 0.000 0.278 448 P C -0.557 176.719 177.300 -0.040 0.000 1.238 448 P CA 0.097 63.195 63.100 -0.004 0.000 0.794 448 P CB 1.140 32.873 31.700 0.054 0.000 0.955 449 E N 0.787 120.983 120.200 -0.006 0.000 2.321 449 E HA 0.447 4.798 4.350 0.001 0.000 0.278 449 E C -1.033 175.552 176.600 -0.025 0.000 0.902 449 E CA -0.875 55.501 56.400 -0.040 0.000 0.758 449 E CB 2.034 31.713 29.700 -0.035 0.000 1.213 449 E HN 0.294 nan 8.360 nan 0.000 0.426 450 V N -0.124 119.747 119.914 -0.070 0.000 3.145 450 V HA 0.821 4.941 4.120 0.001 0.000 0.311 450 V C -0.645 175.443 176.094 -0.010 0.000 1.238 450 V CA -0.554 61.714 62.300 -0.053 0.000 1.066 450 V CB 1.957 33.693 31.823 -0.144 0.000 1.144 450 V HN 0.672 nan 8.190 nan 0.000 0.465 451 T N 0.326 114.908 114.554 0.047 0.000 3.071 451 T HA 0.668 5.018 4.350 0.001 0.000 0.311 451 T C -1.063 173.710 174.700 0.121 0.000 1.042 451 T CA -0.376 61.764 62.100 0.066 0.000 1.028 451 T CB 1.509 70.403 68.868 0.044 0.000 1.068 451 T HN 0.786 nan 8.240 nan 0.000 0.451 452 V N 3.107 123.100 119.914 0.131 0.000 2.487 452 V HA 0.585 4.706 4.120 0.001 0.000 0.298 452 V C 0.081 176.245 176.094 0.118 0.000 1.028 452 V CA -0.978 61.418 62.300 0.159 0.000 0.860 452 V CB 1.871 33.821 31.823 0.212 0.000 0.991 452 V HN 0.739 nan 8.190 nan 0.000 0.427 453 R N 5.433 125.997 120.500 0.106 0.000 2.265 453 R HA 0.814 5.155 4.340 0.001 0.000 0.319 453 R C -1.283 175.078 176.300 0.101 0.000 1.006 453 R CA -0.284 55.864 56.100 0.080 0.000 0.880 453 R CB 1.213 31.538 30.300 0.041 0.000 1.077 453 R HN 0.834 nan 8.270 nan 0.000 0.454 454 L N 0.490 121.773 121.223 0.100 0.000 2.671 454 L HA 0.500 4.841 4.340 0.001 0.000 0.259 454 L C -1.246 175.697 176.870 0.122 0.000 1.021 454 L CA -1.057 53.857 54.840 0.123 0.000 0.871 454 L CB 2.067 44.222 42.059 0.160 0.000 1.472 454 L HN 0.516 nan 8.230 nan 0.000 0.410 455 N N 0.575 119.349 118.700 0.124 0.000 2.406 455 N HA 0.200 4.940 4.740 0.001 0.000 0.251 455 N C 0.407 176.037 175.510 0.201 0.000 1.069 455 N CA -0.360 52.792 53.050 0.170 0.000 0.947 455 N CB 1.981 40.545 38.487 0.128 0.000 1.111 455 N HN 0.648 nan 8.380 nan 0.000 0.497 456 V N 4.179 124.230 119.914 0.229 0.000 2.809 456 V HA -0.132 3.989 4.120 0.001 0.000 0.256 456 V C 1.072 177.069 176.094 -0.161 0.000 1.080 456 V CA 1.640 63.888 62.300 -0.088 0.000 1.102 456 V CB -0.609 30.988 31.823 -0.376 0.000 0.705 456 V HN 0.733 nan 8.190 nan 0.000 0.475 457 H N -1.315 117.823 119.070 0.113 0.000 2.548 457 H HA 0.082 4.639 4.556 0.001 0.000 0.268 457 H C 2.054 177.423 175.328 0.068 0.000 0.975 457 H CA 1.008 57.096 56.048 0.068 0.000 1.195 457 H CB 0.387 30.195 29.762 0.076 0.000 1.397 457 H HN 0.286 nan 8.280 nan 0.000 0.572 458 K N 0.124 120.627 120.400 0.172 0.000 2.273 458 K HA 0.135 4.456 4.320 0.001 0.000 0.206 458 K C 0.015 176.675 176.600 0.101 0.000 1.072 458 K CA 0.129 56.492 56.287 0.127 0.000 0.953 458 K CB 0.574 33.147 32.500 0.121 0.000 1.043 458 K HN -0.079 nan 8.250 nan 0.000 0.477 459 V N 3.014 122.987 119.914 0.099 0.000 2.572 459 V HA 0.103 4.223 4.120 0.001 0.000 0.291 459 V C 0.464 176.600 176.094 0.070 0.000 1.039 459 V CA 0.035 62.386 62.300 0.085 0.000 1.055 459 V CB 0.678 32.556 31.823 0.091 0.000 0.969 459 V HN 0.561 nan 8.190 nan 0.000 0.482 460 T N 1.727 116.320 114.554 0.065 0.000 2.910 460 T HA 0.438 4.789 4.350 0.001 0.000 0.279 460 T C 1.084 175.812 174.700 0.047 0.000 0.989 460 T CA -0.534 61.606 62.100 0.066 0.000 0.968 460 T CB 1.522 70.431 68.868 0.068 0.000 1.135 460 T HN 0.130 nan 8.240 nan 0.000 0.562 461 V N 0.767 120.710 119.914 0.049 0.000 2.407 461 V HA -0.072 4.049 4.120 0.001 0.000 0.248 461 V C 2.533 178.622 176.094 -0.008 0.000 1.055 461 V CA 1.528 63.825 62.300 -0.004 0.000 1.049 461 V CB -1.125 30.669 31.823 -0.047 0.000 0.662 461 V HN 0.779 nan 8.190 nan 0.000 0.455 462 L N 0.287 121.522 121.223 0.019 0.000 2.083 462 L HA -0.145 4.196 4.340 0.001 0.000 0.209 462 L C 2.447 179.321 176.870 0.008 0.000 1.083 462 L CA 2.418 57.270 54.840 0.021 0.000 0.752 462 L CB -0.780 41.306 42.059 0.046 0.000 0.899 462 L HN 0.370 nan 8.230 nan 0.000 0.433 463 T N -0.594 113.968 114.554 0.013 0.000 2.904 463 T HA -0.134 4.216 4.350 0.001 0.000 0.267 463 T C 1.747 176.412 174.700 -0.059 0.000 1.059 463 T CA 1.348 63.448 62.100 -0.000 0.000 1.137 463 T CB -0.310 68.578 68.868 0.034 0.000 0.879 463 T HN 0.288 nan 8.240 nan 0.000 0.467 464 L N 0.889 122.081 121.223 -0.052 0.000 2.027 464 L HA 0.009 4.349 4.340 0.001 0.000 0.206 464 L C 2.557 179.377 176.870 -0.084 0.000 1.074 464 L CA 1.744 56.533 54.840 -0.085 0.000 0.745 464 L CB -0.589 41.439 42.059 -0.051 0.000 0.898 464 L HN 0.160 nan 8.230 nan 0.000 0.433 465 Q N -0.845 118.925 119.800 -0.051 0.000 1.990 465 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 465 Q C 1.592 177.573 176.000 -0.032 0.000 0.980 465 Q CA 1.929 57.712 55.803 -0.033 0.000 0.832 465 Q CB -0.028 28.698 28.738 -0.020 0.000 0.897 465 Q HN 0.551 nan 8.270 nan 0.000 0.427 466 D N -0.350 120.033 120.400 -0.029 0.000 2.277 466 D HA -0.026 4.615 4.640 0.001 0.000 0.208 466 D C 1.006 177.283 176.300 -0.037 0.000 0.962 466 D CA 0.950 54.940 54.000 -0.017 0.000 0.865 466 D CB 0.301 41.103 40.800 0.003 0.000 0.939 466 D HN 0.188 nan 8.370 nan 0.000 0.510 467 K N -0.809 119.534 120.400 -0.095 0.000 2.450 467 K HA 0.289 4.610 4.320 0.001 0.000 0.206 467 K C 1.431 177.760 176.600 -0.451 0.000 1.148 467 K CA 0.031 56.229 56.287 -0.148 0.000 1.014 467 K CB 1.622 34.094 32.500 -0.045 0.000 0.966 467 K HN 0.022 nan 8.250 nan 0.000 0.566 468 I N -0.816 119.476 120.570 -0.463 0.000 4.033 468 I HA -0.036 4.135 4.170 0.001 0.000 0.296 468 I C 1.649 177.629 176.117 -0.228 0.000 1.210 468 I CA 0.222 61.137 61.300 -0.642 0.000 1.341 468 I CB 0.598 38.214 38.000 -0.640 0.000 1.369 468 I HN -0.212 nan 8.210 nan 0.000 0.453 469 V N 1.042 120.923 119.914 -0.055 0.000 2.500 469 V HA -0.045 4.076 4.120 0.001 0.000 0.243 469 V C 2.208 178.374 176.094 0.119 0.000 1.039 469 V CA 1.590 63.959 62.300 0.116 0.000 1.053 469 V CB -0.370 31.491 31.823 0.063 0.000 0.695 469 V HN 0.254 nan 8.190 nan 0.000 0.463 470 K N -0.269 120.156 120.400 0.041 0.000 2.128 470 K HA -0.014 4.307 4.320 0.001 0.000 0.202 470 K C 2.148 178.776 176.600 0.048 0.000 1.050 470 K CA 0.890 57.209 56.287 0.053 0.000 0.966 470 K CB 0.129 32.647 32.500 0.030 0.000 0.759 470 K HN 0.435 nan 8.250 nan 0.000 0.454 471 E N 0.995 121.196 120.200 0.001 0.000 2.014 471 E HA -0.161 4.190 4.350 0.001 0.000 0.190 471 E C 1.919 178.527 176.600 0.013 0.000 0.980 471 E CA 1.102 57.510 56.400 0.012 0.000 0.807 471 E CB 0.213 29.918 29.700 0.007 0.000 0.770 471 E HN -0.080 nan 8.360 nan 0.000 0.451 472 K N 0.152 120.503 120.400 -0.082 0.000 2.001 472 K HA -0.076 4.244 4.320 0.001 0.000 0.208 472 K C 1.542 178.078 176.600 -0.107 0.000 1.048 472 K CA 1.539 57.735 56.287 -0.151 0.000 0.932 472 K CB -0.335 31.960 32.500 -0.342 0.000 0.715 472 K HN 0.125 nan 8.250 nan 0.000 0.437 473 F N 0.438 120.454 119.950 0.111 0.000 2.804 473 F HA 0.243 4.770 4.527 0.001 0.000 0.303 473 F C 0.731 176.652 175.800 0.202 0.000 1.154 473 F CA 0.029 58.153 58.000 0.206 0.000 1.401 473 F CB 0.078 39.198 39.000 0.200 0.000 1.106 473 F HN 0.127 nan 8.300 nan 0.000 0.568 474 A N 0.794 123.773 122.820 0.265 0.000 2.745 474 A HA -0.273 4.047 4.320 0.001 0.000 0.296 474 A C 0.392 178.083 177.584 0.178 0.000 1.500 474 A CA 0.575 52.725 52.037 0.188 0.000 0.766 474 A CB -2.167 16.941 19.000 0.179 0.000 1.030 474 A HN 0.438 nan 8.150 nan 0.000 0.489 475 M N -1.144 118.567 119.600 0.184 0.000 2.342 475 M HA 0.381 4.861 4.480 0.001 0.000 0.332 475 M C 1.396 177.756 176.300 0.099 0.000 1.166 475 M CA -0.137 55.258 55.300 0.159 0.000 1.086 475 M CB 1.444 34.141 32.600 0.162 0.000 1.541 475 M HN 0.178 nan 8.290 nan 0.000 0.462 476 V N 0.725 120.692 119.914 0.089 0.000 2.721 476 V HA 0.238 4.358 4.120 0.001 0.000 0.236 476 V C 0.552 176.669 176.094 0.038 0.000 1.116 476 V CA 0.679 62.995 62.300 0.027 0.000 1.148 476 V CB 0.496 32.293 31.823 -0.044 0.000 0.886 476 V HN 0.884 nan 8.190 nan 0.000 0.490 477 A N 2.363 125.223 122.820 0.067 0.000 3.064 477 A HA 0.661 4.982 4.320 0.001 0.000 0.339 477 A C -2.735 174.898 177.584 0.081 0.000 1.078 477 A CA -1.225 50.853 52.037 0.069 0.000 0.869 477 A CB -0.043 19.004 19.000 0.079 0.000 1.067 477 A HN 0.331 nan 8.150 nan 0.000 0.480 478 P HA 0.469 nan 4.420 nan 0.000 0.279 478 P C -1.146 176.180 177.300 0.044 0.000 1.252 478 P CA -0.078 63.047 63.100 0.040 0.000 0.811 478 P CB 1.512 33.231 31.700 0.031 0.000 1.035 479 D N 0.595 121.013 120.400 0.031 0.000 2.696 479 D HA 0.340 4.981 4.640 0.001 0.000 0.251 479 D C -0.898 175.397 176.300 -0.008 0.000 1.188 479 D CA -0.243 53.785 54.000 0.046 0.000 0.876 479 D CB 2.432 43.325 40.800 0.155 0.000 1.334 479 D HN 0.014 nan 8.370 nan 0.000 0.540 480 V N 2.937 122.835 119.914 -0.027 0.000 2.487 480 V HA 0.368 4.488 4.120 0.001 0.000 0.298 480 V C -0.157 175.901 176.094 -0.061 0.000 1.028 480 V CA -0.707 61.560 62.300 -0.055 0.000 0.860 480 V CB 1.777 33.560 31.823 -0.067 0.000 0.991 480 V HN 0.487 nan 8.190 nan 0.000 0.427 481 Q N 4.218 123.984 119.800 -0.056 0.000 2.413 481 Q HA 0.805 5.146 4.340 0.001 0.000 0.276 481 Q C -1.197 174.772 176.000 -0.051 0.000 1.099 481 Q CA -0.962 54.811 55.803 -0.051 0.000 0.814 481 Q CB 2.608 31.330 28.738 -0.027 0.000 1.379 481 Q HN 0.616 nan 8.270 nan 0.000 0.436 482 I N 1.256 121.800 120.570 -0.044 0.000 2.474 482 I HA 0.133 4.303 4.170 0.001 0.000 0.287 482 I C 0.312 176.415 176.117 -0.024 0.000 1.048 482 I CA -0.572 60.708 61.300 -0.032 0.000 1.383 482 I CB 0.778 38.766 38.000 -0.020 0.000 1.412 482 I HN 0.525 nan 8.210 nan 0.000 0.531 483 E N 6.843 127.028 120.200 -0.025 0.000 2.166 483 E HA 0.031 4.381 4.350 0.001 0.000 0.279 483 E C -0.423 176.170 176.600 -0.012 0.000 1.095 483 E CA 0.327 56.714 56.400 -0.021 0.000 0.888 483 E CB 0.638 30.323 29.700 -0.025 0.000 1.041 483 E HN 0.710 nan 8.360 nan 0.000 0.414 484 D N 1.813 122.207 120.400 -0.009 0.000 2.738 484 D HA 0.017 4.657 4.640 0.001 0.000 0.345 484 D C 0.785 177.084 176.300 -0.003 0.000 1.465 484 D CA 0.176 54.174 54.000 -0.004 0.000 0.935 484 D CB -0.412 40.388 40.800 -0.000 0.000 1.543 484 D HN 0.559 nan 8.370 nan 0.000 0.399 485 G N 1.908 110.705 108.800 -0.005 0.000 2.225 485 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 485 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 485 G C 0.481 175.380 174.900 -0.001 0.000 1.060 485 G CA 1.047 46.145 45.100 -0.003 0.000 0.833 485 G HN 0.627 nan 8.290 nan 0.000 0.498 486 K N -1.000 119.399 120.400 -0.001 0.000 2.826 486 K HA 0.414 4.735 4.320 0.001 0.000 0.195 486 K C 1.394 177.994 176.600 0.000 0.000 1.516 486 K CA 0.817 57.105 56.287 0.001 0.000 1.213 486 K CB 0.062 32.564 32.500 0.004 0.000 1.762 486 K HN 1.674 nan 8.250 nan 0.000 0.583 487 G N 2.842 111.640 108.800 -0.003 0.000 2.368 487 G HA2 -0.176 3.784 3.960 0.001 0.000 0.290 487 G HA3 -0.176 3.784 3.960 0.001 0.000 0.290 487 G C -0.392 174.504 174.900 -0.007 0.000 1.098 487 G CA 0.442 45.539 45.100 -0.005 0.000 1.073 487 G HN 0.295 nan 8.290 nan 0.000 0.511 488 T N 1.083 115.631 114.554 -0.010 0.000 2.779 488 T HA 0.428 4.778 4.350 0.001 0.000 0.296 488 T C 1.221 175.897 174.700 -0.040 0.000 0.938 488 T CA -0.014 62.078 62.100 -0.013 0.000 1.119 488 T CB 1.052 69.921 68.868 0.002 0.000 0.891 488 T HN 0.399 nan 8.240 nan 0.000 0.526 489 I N 4.698 125.244 120.570 -0.040 0.000 2.406 489 I HA 0.067 4.237 4.170 0.001 0.000 0.293 489 I C 1.271 177.316 176.117 -0.120 0.000 1.101 489 I CA -0.114 61.151 61.300 -0.058 0.000 1.334 489 I CB 0.314 38.296 38.000 -0.031 0.000 1.421 489 I HN 0.640 nan 8.210 nan 0.000 0.513 490 L N 6.675 127.794 121.223 -0.174 0.000 2.049 490 L HA 0.143 4.483 4.340 0.001 0.000 0.203 490 L C 0.662 177.400 176.870 -0.221 0.000 1.074 490 L CA 1.106 55.760 54.840 -0.309 0.000 0.749 490 L CB -0.010 41.850 42.059 -0.332 0.000 0.907 490 L HN 0.458 nan 8.230 nan 0.000 0.439 491 I N -0.802 119.689 120.570 -0.132 0.000 2.433 491 I HA 0.201 4.372 4.170 0.001 0.000 0.292 491 I C -0.294 175.801 176.117 -0.036 0.000 1.001 491 I CA -0.146 61.107 61.300 -0.079 0.000 1.119 491 I CB 2.002 39.965 38.000 -0.061 0.000 1.289 491 I HN -0.102 nan 8.210 nan 0.000 0.438 492 S N 2.848 118.536 115.700 -0.020 0.000 2.478 492 S HA 0.255 4.726 4.470 0.001 0.000 0.312 492 S C 0.974 175.583 174.600 0.016 0.000 1.094 492 S CA -0.484 57.718 58.200 0.004 0.000 1.081 492 S CB 1.365 64.564 63.200 -0.001 0.000 1.007 492 S HN 0.748 nan 8.310 nan 0.000 0.475 493 S N 3.224 118.945 115.700 0.036 0.000 2.402 493 S HA -0.030 4.441 4.470 0.001 0.000 0.229 493 S C 0.618 175.234 174.600 0.026 0.000 1.021 493 S CA 0.500 58.724 58.200 0.040 0.000 0.974 493 S CB -0.460 62.783 63.200 0.071 0.000 0.800 493 S HN 0.753 nan 8.310 nan 0.000 0.484 494 E N 2.566 122.778 120.200 0.019 0.000 2.265 494 E HA 0.186 4.536 4.350 0.001 0.000 0.272 494 E C -0.303 176.301 176.600 0.005 0.000 1.067 494 E CA 0.003 56.407 56.400 0.006 0.000 0.900 494 E CB 0.281 29.979 29.700 -0.004 0.000 1.017 494 E HN 0.458 nan 8.360 nan 0.000 0.431 495 E N 2.837 123.040 120.200 0.005 0.000 2.376 495 E HA 0.255 4.605 4.350 0.001 0.000 0.266 495 E C 0.229 176.832 176.600 0.005 0.000 1.009 495 E CA 0.853 57.257 56.400 0.006 0.000 0.902 495 E CB 0.248 29.951 29.700 0.006 0.000 0.972 495 E HN 0.808 nan 8.360 nan 0.000 0.439 496 G N 3.577 112.382 108.800 0.008 0.000 2.203 496 G HA2 -0.234 3.726 3.960 0.001 0.000 0.231 496 G HA3 -0.234 3.726 3.960 0.001 0.000 0.231 496 G C 0.279 175.184 174.900 0.009 0.000 1.058 496 G CA 0.310 45.415 45.100 0.009 0.000 0.781 496 G HN 0.676 nan 8.290 nan 0.000 0.496 497 E N -1.601 118.605 120.200 0.009 0.000 2.940 497 E HA 0.085 4.436 4.350 0.001 0.000 0.203 497 E C 1.624 178.230 176.600 0.010 0.000 0.995 497 E CA 0.767 57.172 56.400 0.007 0.000 1.396 497 E CB 0.473 30.174 29.700 0.001 0.000 1.310 497 E HN 0.579 nan 8.360 nan 0.000 0.613 498 T N -0.515 114.043 114.554 0.006 0.000 3.331 498 T HA 0.229 4.580 4.350 0.001 0.000 0.282 498 T C 0.741 175.452 174.700 0.018 0.000 1.010 498 T CA -0.338 61.764 62.100 0.002 0.000 0.928 498 T CB 0.393 69.241 68.868 -0.034 0.000 1.154 498 T HN -0.111 nan 8.240 nan 0.000 0.516 499 E N 1.943 122.162 120.200 0.032 0.000 2.150 499 E HA -0.006 4.345 4.350 0.001 0.000 0.193 499 E C 2.176 178.824 176.600 0.081 0.000 0.985 499 E CA 1.238 57.666 56.400 0.045 0.000 0.814 499 E CB -0.341 29.381 29.700 0.037 0.000 0.752 499 E HN 0.733 nan 8.360 nan 0.000 0.466 500 A N 1.524 124.402 122.820 0.096 0.000 2.167 500 A HA -0.076 4.245 4.320 0.001 0.000 0.214 500 A C 1.576 179.268 177.584 0.181 0.000 1.151 500 A CA 0.574 52.708 52.037 0.161 0.000 0.735 500 A CB -0.232 18.852 19.000 0.140 0.000 0.802 500 A HN 0.072 nan 8.150 nan 0.000 0.467 501 N N 0.860 119.628 118.700 0.113 0.000 2.457 501 N HA -0.080 4.660 4.740 0.001 0.000 0.180 501 N C 1.113 176.659 175.510 0.059 0.000 1.050 501 N CA 0.617 53.731 53.050 0.106 0.000 0.906 501 N CB -0.369 38.130 38.487 0.020 0.000 0.968 501 N HN 0.398 nan 8.380 nan 0.000 0.445 502 N N 1.126 119.875 118.700 0.082 0.000 2.036 502 N HA -0.187 4.553 4.740 0.001 0.000 0.195 502 N C 1.551 177.118 175.510 0.095 0.000 1.037 502 N CA 1.282 54.382 53.050 0.083 0.000 0.855 502 N CB -0.702 37.845 38.487 0.100 0.000 1.033 502 N HN 0.620 nan 8.380 nan 0.000 0.423 503 H N -0.073 119.040 119.070 0.072 0.000 2.524 503 H HA 0.161 4.718 4.556 0.001 0.000 0.282 503 H C -0.048 175.327 175.328 0.079 0.000 1.016 503 H CA 0.387 56.474 56.048 0.064 0.000 1.270 503 H CB -0.093 29.697 29.762 0.046 0.000 1.394 503 H HN 0.061 nan 8.280 nan 0.000 0.568 504 K N 1.860 121.994 120.400 -0.443 0.000 2.326 504 K HA 0.126 4.447 4.320 0.001 0.000 0.275 504 K C 0.054 176.654 176.600 -0.000 0.000 1.018 504 K CA -0.392 55.722 56.287 -0.289 0.000 0.962 504 K CB 1.067 33.420 32.500 -0.245 0.000 0.953 504 K HN 0.007 nan 8.250 nan 0.000 0.475 505 K N 1.802 122.183 120.400 -0.032 0.000 2.258 505 K HA 0.045 4.365 4.320 0.001 0.000 0.264 505 K C 0.978 177.635 176.600 0.095 0.000 1.007 505 K CA 0.145 56.450 56.287 0.029 0.000 0.941 505 K CB 0.417 32.919 32.500 0.005 0.000 0.966 505 K HN 0.439 nan 8.250 nan 0.000 0.480 506 L N 0.935 122.239 121.223 0.135 0.000 2.201 506 L HA -0.179 4.162 4.340 0.001 0.000 0.212 506 L C 1.941 178.894 176.870 0.138 0.000 1.105 506 L CA 1.220 56.198 54.840 0.230 0.000 0.775 506 L CB -0.462 41.655 42.059 0.097 0.000 0.913 506 L HN 0.738 nan 8.230 nan 0.000 0.440 507 S N -0.691 114.988 115.700 -0.036 0.000 2.447 507 S HA -0.160 4.310 4.470 0.001 0.000 0.233 507 S C 1.617 176.150 174.600 -0.111 0.000 1.006 507 S CA 0.779 58.914 58.200 -0.108 0.000 0.957 507 S CB -0.345 62.737 63.200 -0.196 0.000 0.773 507 S HN 0.496 nan 8.310 nan 0.000 0.507 508 E N 0.209 120.277 120.200 -0.220 0.000 2.409 508 E HA 0.019 4.370 4.350 0.001 0.000 0.198 508 E C 0.260 176.544 176.600 -0.526 0.000 1.024 508 E CA 0.720 56.872 56.400 -0.414 0.000 0.861 508 E CB -0.211 29.128 29.700 -0.602 0.000 0.788 508 E HN 0.749 nan 8.360 nan 0.000 0.521 509 F N -0.513 119.409 119.950 -0.047 0.000 2.639 509 F HA 0.292 4.820 4.527 0.001 0.000 0.302 509 F C 1.340 177.116 175.800 -0.039 0.000 1.097 509 F CA 0.038 58.014 58.000 -0.040 0.000 1.294 509 F CB 1.043 40.018 39.000 -0.041 0.000 1.027 509 F HN -0.048 nan 8.300 nan 0.000 0.550 510 G N 1.678 110.513 108.800 0.058 0.000 2.176 510 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 510 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 510 G C -0.035 174.878 174.900 0.021 0.000 1.024 510 G CA -0.171 44.944 45.100 0.024 0.000 0.755 510 G HN 0.366 nan 8.290 nan 0.000 0.507 511 I N -0.072 120.512 120.570 0.024 0.000 2.359 511 I HA 0.725 4.895 4.170 0.001 0.000 0.294 511 I C 0.750 176.827 176.117 -0.068 0.000 0.987 511 I CA -0.720 60.580 61.300 -0.000 0.000 1.225 511 I CB 1.376 39.392 38.000 0.028 0.000 1.366 511 I HN 0.553 nan 8.210 nan 0.000 0.466 512 R N 3.557 124.020 120.500 -0.061 0.000 3.972 512 R HA 0.376 4.717 4.340 0.001 0.000 0.228 512 R C -0.797 175.498 176.300 -0.009 0.000 0.975 512 R CA -0.928 55.111 56.100 -0.102 0.000 0.768 512 R CB -0.007 30.205 30.300 -0.147 0.000 1.640 512 R HN 0.350 nan 8.270 nan 0.000 0.384 513 N N -0.458 118.257 118.700 0.026 0.000 2.483 513 N HA 0.305 5.045 4.740 0.001 0.000 0.264 513 N C 0.680 176.210 175.510 0.034 0.000 1.197 513 N CA 1.949 55.035 53.050 0.061 0.000 0.927 513 N CB 1.043 39.581 38.487 0.084 0.000 1.065 513 N HN 0.901 nan 8.380 nan 0.000 0.461 514 G N 1.358 110.178 108.800 0.033 0.000 2.241 514 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 514 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 514 G C 0.166 175.073 174.900 0.013 0.000 0.998 514 G CA 0.302 45.415 45.100 0.021 0.000 0.621 514 G HN 0.688 nan 8.290 nan 0.000 0.519 515 S N 0.786 116.493 115.700 0.011 0.000 2.568 515 S HA 0.556 5.027 4.470 0.001 0.000 0.282 515 S C 0.590 175.191 174.600 0.001 0.000 1.338 515 S CA 0.183 58.385 58.200 0.004 0.000 1.045 515 S CB 0.840 64.042 63.200 0.003 0.000 0.873 515 S HN 0.566 nan 8.310 nan 0.000 0.516 516 R N 1.213 121.708 120.500 -0.008 0.000 2.621 516 R HA 0.564 4.904 4.340 0.001 0.000 0.292 516 R C -1.246 175.036 176.300 -0.030 0.000 0.969 516 R CA -0.575 55.514 56.100 -0.019 0.000 0.887 516 R CB 1.247 31.533 30.300 -0.023 0.000 1.180 516 R HN 0.466 nan 8.270 nan 0.000 0.450 517 L N 2.402 123.600 121.223 -0.042 0.000 2.319 517 L HA 0.414 4.754 4.340 0.001 0.000 0.281 517 L C -0.301 176.520 176.870 -0.082 0.000 1.005 517 L CA -0.618 54.189 54.840 -0.055 0.000 0.828 517 L CB 1.900 43.930 42.059 -0.048 0.000 1.227 517 L HN 0.480 nan 8.230 nan 0.000 0.415 518 Q N 2.991 122.741 119.800 -0.084 0.000 2.406 518 Q HA 0.521 4.862 4.340 0.001 0.000 0.242 518 Q C -0.520 175.404 176.000 -0.127 0.000 1.036 518 Q CA -0.473 55.263 55.803 -0.112 0.000 0.904 518 Q CB 1.257 29.940 28.738 -0.092 0.000 1.244 518 Q HN 0.759 nan 8.270 nan 0.000 0.478 519 A N 4.475 127.196 122.820 -0.165 0.000 2.260 519 A HA 0.362 4.683 4.320 0.001 0.000 0.308 519 A C -0.833 176.602 177.584 -0.248 0.000 1.254 519 A CA -0.576 51.363 52.037 -0.164 0.000 0.874 519 A CB 0.670 19.590 19.000 -0.133 0.000 1.153 519 A HN 0.696 nan 8.150 nan 0.000 0.527 520 D N 1.514 121.764 120.400 -0.250 0.000 2.278 520 D HA 0.321 4.962 4.640 0.001 0.000 0.245 520 D C -1.329 174.775 176.300 -0.326 0.000 1.052 520 D CA 0.026 53.764 54.000 -0.436 0.000 0.834 520 D CB 2.005 42.364 40.800 -0.734 0.000 1.194 520 D HN 0.504 nan 8.370 nan 0.000 0.481 521 D N 2.635 122.867 120.400 -0.280 0.000 2.472 521 D HA 0.122 4.762 4.640 0.001 0.000 0.234 521 D C 0.522 176.753 176.300 -0.116 0.000 1.088 521 D CA -0.557 53.390 54.000 -0.087 0.000 0.882 521 D CB 0.240 41.083 40.800 0.071 0.000 1.037 521 D HN 0.215 nan 8.370 nan 0.000 0.520 522 F N 1.952 121.925 119.950 0.038 0.000 2.407 522 F HA -0.090 4.438 4.527 0.001 0.000 0.299 522 F C 2.049 177.873 175.800 0.040 0.000 1.097 522 F CA 0.177 58.195 58.000 0.029 0.000 1.422 522 F CB 0.124 39.133 39.000 0.015 0.000 1.067 522 F HN 0.361 nan 8.300 nan 0.000 0.539 523 L N 0.288 121.635 121.223 0.207 0.000 2.027 523 L HA -0.186 4.154 4.340 0.001 0.000 0.206 523 L C 2.060 178.994 176.870 0.106 0.000 1.074 523 L CA 1.934 56.870 54.840 0.159 0.000 0.745 523 L CB -0.765 41.396 42.059 0.170 0.000 0.898 523 L HN 0.111 nan 8.230 nan 0.000 0.433 524 Q N -0.775 119.078 119.800 0.088 0.000 2.435 524 Q HA -0.086 4.254 4.340 0.001 0.000 0.207 524 Q C -0.071 175.928 176.000 -0.002 0.000 0.956 524 Q CA 0.637 56.439 55.803 -0.001 0.000 0.917 524 Q CB -0.035 28.721 28.738 0.029 0.000 0.997 524 Q HN 0.589 nan 8.270 nan 0.000 0.497 525 D N -0.439 119.983 120.400 0.037 0.000 2.828 525 D HA -0.246 4.394 4.640 0.001 0.000 0.241 525 D C -1.680 174.650 176.300 0.050 0.000 1.142 525 D CA 0.545 54.562 54.000 0.028 0.000 0.755 525 D CB -1.009 39.809 40.800 0.031 0.000 1.014 525 D HN 0.339 nan 8.370 nan 0.000 0.420 526 Y N 0.417 120.612 120.300 -0.176 0.000 2.358 526 Y HA 0.476 5.027 4.550 0.001 0.000 0.324 526 Y C -1.102 174.670 175.900 -0.214 0.000 1.123 526 Y CA -0.668 57.329 58.100 -0.171 0.000 1.067 526 Y CB 1.476 39.849 38.460 -0.144 0.000 1.230 526 Y HN -0.001 nan 8.280 nan 0.000 0.429 527 T N 7.458 121.637 114.554 -0.626 0.000 2.794 527 T HA 0.588 4.938 4.350 0.001 0.000 0.280 527 T C -1.491 172.715 174.700 -0.823 0.000 0.987 527 T CA -0.456 61.274 62.100 -0.617 0.000 0.993 527 T CB 1.200 69.857 68.868 -0.352 0.000 0.939 527 T HN 0.554 nan 8.240 nan 0.000 0.449 528 L N 4.212 125.026 121.223 -0.682 0.000 2.381 528 L HA 0.586 4.926 4.340 0.001 0.000 0.274 528 L C -1.342 175.337 176.870 -0.319 0.000 0.988 528 L CA -0.677 53.849 54.840 -0.522 0.000 0.824 528 L CB 1.183 42.926 42.059 -0.527 0.000 1.263 528 L HN 0.608 nan 8.230 nan 0.000 0.410 529 L N 6.460 127.543 121.223 -0.233 0.000 2.260 529 L HA 0.460 4.801 4.340 0.001 0.000 0.289 529 L C -0.508 176.272 176.870 -0.150 0.000 1.057 529 L CA -0.081 54.662 54.840 -0.161 0.000 0.811 529 L CB 0.876 42.867 42.059 -0.115 0.000 1.184 529 L HN 0.537 nan 8.230 nan 0.000 0.429 530 I N 3.944 124.438 120.570 -0.128 0.000 2.330 530 I HA 0.246 4.417 4.170 0.001 0.000 0.289 530 I C -0.146 175.950 176.117 -0.035 0.000 1.001 530 I CA -0.427 60.816 61.300 -0.094 0.000 1.193 530 I CB 0.962 38.915 38.000 -0.078 0.000 1.345 530 I HN 0.572 nan 8.210 nan 0.000 0.461 531 N N 7.118 125.811 118.700 -0.012 0.000 2.499 531 N HA 0.404 5.145 4.740 0.001 0.000 0.281 531 N C -0.669 174.862 175.510 0.035 0.000 1.098 531 N CA -0.359 52.696 53.050 0.008 0.000 0.979 531 N CB 2.095 40.587 38.487 0.009 0.000 1.121 531 N HN 0.335 nan 8.380 nan 0.000 0.466 532 I N 3.219 123.810 120.570 0.035 0.000 2.354 532 I HA 0.394 4.564 4.170 0.001 0.000 0.292 532 I C 0.008 176.162 176.117 0.061 0.000 0.989 532 I CA -0.457 60.875 61.300 0.054 0.000 1.188 532 I CB 1.027 39.054 38.000 0.046 0.000 1.342 532 I HN 0.224 nan 8.210 nan 0.000 0.457 533 L N 5.775 127.043 121.223 0.075 0.000 2.356 533 L HA 0.395 4.735 4.340 0.001 0.000 0.277 533 L C -0.449 176.486 176.870 0.108 0.000 0.996 533 L CA -0.744 54.143 54.840 0.079 0.000 0.822 533 L CB 1.912 44.002 42.059 0.053 0.000 1.256 533 L HN 0.535 nan 8.230 nan 0.000 0.413 534 H N 2.177 121.260 119.070 0.022 0.000 2.487 534 H HA 0.598 5.154 4.556 0.001 0.000 0.333 534 H C -0.853 174.495 175.328 0.033 0.000 1.114 534 H CA -0.103 55.957 56.048 0.020 0.000 1.310 534 H CB 1.648 31.412 29.762 0.003 0.000 1.462 534 H HN 0.505 nan 8.280 nan 0.000 0.516 535 S N 3.324 118.628 115.700 -0.659 0.000 2.649 535 S HA 0.146 4.617 4.470 0.001 0.000 0.274 535 S C 0.190 174.522 174.600 -0.448 0.000 1.176 535 S CA -0.705 57.204 58.200 -0.486 0.000 0.988 535 S CB 0.943 64.035 63.200 -0.179 0.000 1.071 535 S HN 0.899 nan 8.310 nan 0.000 0.478 536 E N 1.773 121.774 120.200 -0.333 0.000 2.358 536 E HA -0.007 4.344 4.350 0.001 0.000 0.195 536 E C -0.512 176.068 176.600 -0.034 0.000 1.010 536 E CA 0.597 56.953 56.400 -0.073 0.000 0.856 536 E CB 0.170 29.897 29.700 0.046 0.000 0.795 536 E HN 0.623 nan 8.360 nan 0.000 0.504 537 D N 0.222 120.587 120.400 -0.059 0.000 2.280 537 D HA 0.210 4.850 4.640 0.001 0.000 0.236 537 D C 0.685 176.964 176.300 -0.036 0.000 1.082 537 D CA -0.126 53.854 54.000 -0.033 0.000 0.834 537 D CB 2.139 42.922 40.800 -0.029 0.000 1.100 537 D HN 0.008 nan 8.370 nan 0.000 0.486 538 L N 0.725 121.935 121.223 -0.022 0.000 3.066 538 L HA 0.318 4.658 4.340 0.001 0.000 0.272 538 L C 1.006 177.860 176.870 -0.026 0.000 1.101 538 L CA 0.146 54.971 54.840 -0.025 0.000 1.022 538 L CB 0.665 42.714 42.059 -0.016 0.000 1.600 538 L HN 0.681 nan 8.230 nan 0.000 0.559 539 G N 1.093 109.883 108.800 -0.018 0.000 2.434 539 G HA2 -0.165 3.795 3.960 0.001 0.000 0.671 539 G HA3 -0.165 3.795 3.960 0.001 0.000 0.671 539 G C -0.994 173.899 174.900 -0.013 0.000 1.280 539 G CA -0.731 44.358 45.100 -0.017 0.000 0.975 539 G HN -0.018 nan 8.290 nan 0.000 0.510 540 K N 0.653 121.045 120.400 -0.012 0.000 2.379 540 K HA 0.387 4.707 4.320 0.001 0.000 0.284 540 K C 0.208 176.802 176.600 -0.009 0.000 1.044 540 K CA 0.588 56.871 56.287 -0.007 0.000 0.974 540 K CB 0.075 32.571 32.500 -0.007 0.000 0.962 540 K HN 0.569 nan 8.250 nan 0.000 0.474 541 D N 1.275 121.674 120.400 -0.001 0.000 2.945 541 D HA -0.146 4.494 4.640 0.001 0.000 0.225 541 D C -0.923 175.364 176.300 -0.022 0.000 1.158 541 D CA 0.734 54.734 54.000 -0.001 0.000 0.805 541 D CB -1.136 39.666 40.800 0.003 0.000 1.098 541 D HN 0.156 nan 8.370 nan 0.000 0.426 542 V N 0.300 120.198 119.914 -0.026 0.000 2.417 542 V HA 0.266 4.387 4.120 0.001 0.000 0.291 542 V C 1.185 177.268 176.094 -0.017 0.000 1.024 542 V CA -0.375 61.889 62.300 -0.061 0.000 0.861 542 V CB 2.132 33.914 31.823 -0.069 0.000 0.985 542 V HN -0.019 nan 8.190 nan 0.000 0.436 543 E N 3.515 123.708 120.200 -0.012 0.000 2.367 543 E HA 0.259 4.610 4.350 0.001 0.000 0.204 543 E C -0.327 176.405 176.600 0.221 0.000 0.840 543 E CA 0.443 56.922 56.400 0.131 0.000 1.051 543 E CB 1.205 31.051 29.700 0.244 0.000 1.051 543 E HN 0.695 nan 8.360 nan 0.000 0.509 544 F N -0.123 119.825 119.950 -0.004 0.000 2.619 544 F HA 0.631 5.159 4.527 0.001 0.000 0.308 544 F C -1.295 174.490 175.800 -0.025 0.000 1.097 544 F CA -1.042 56.951 58.000 -0.011 0.000 0.953 544 F CB 1.628 40.617 39.000 -0.020 0.000 1.287 544 F HN -0.362 nan 8.300 nan 0.000 0.446 545 E N 2.323 122.548 120.200 0.040 0.000 2.260 545 E HA 0.458 4.809 4.350 0.001 0.000 0.266 545 E C -1.511 175.124 176.600 0.058 0.000 0.887 545 E CA -1.057 55.315 56.400 -0.046 0.000 0.777 545 E CB 3.098 32.763 29.700 -0.058 0.000 1.205 545 E HN 0.576 nan 8.360 nan 0.000 0.414 546 V N 3.273 123.211 119.914 0.040 0.000 2.530 546 V HA 0.228 4.348 4.120 0.001 0.000 0.282 546 V C 0.001 176.116 176.094 0.035 0.000 1.048 546 V CA -0.427 61.913 62.300 0.066 0.000 0.997 546 V CB 1.191 33.033 31.823 0.031 0.000 0.987 546 V HN 0.378 nan 8.190 nan 0.000 0.477 547 V N 4.090 124.034 119.914 0.050 0.000 2.531 547 V HA 1.006 5.126 4.120 0.001 0.000 0.301 547 V C 0.425 176.535 176.094 0.028 0.000 1.034 547 V CA 0.438 62.756 62.300 0.029 0.000 0.865 547 V CB 1.133 32.973 31.823 0.029 0.000 0.995 547 V HN 1.301 nan 8.190 nan 0.000 0.424 548 G N 0.000 108.810 108.800 0.017 0.000 5.446 548 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 548 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 548 G CA 0.000 45.109 45.100 0.015 0.000 0.502 548 G HN 0.000 nan 8.290 nan 0.000 0.925