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 1hpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEVcYERLGc FSDDSPWAGI VERPLKILPS PEKVNTRFLL YTNENPDNFQ DATA SEQUENCE EIVADPSTIQ SSNFNTGRKT RFIIHGFIDK GEESWLSTMc QNMFKVESVN DATA SEQUENCE cICVDWKSGS RTAYSQASQN VRIVGAEVAY LVGVLQSSFD YSPSNVHIIG DATA SEQUENCE HSLGSHAAGE AGRRTNGAVG RITGLDPAEP CFQGTPELVR LDPSDAQFVD DATA SEQUENCE VIHTDIAPFI PNLGFGMSQT AGHLDFFPNG GKEMPGcQKN VLSQIVDIDG DATA SEQUENCE IWQGTRDFAA cNHLRSYKYY TDSILNPDGF AGFScASYSD FTANKcFPcS DATA SEQUENCE SEGcPQMGHY ADRFPGRTKG VGQLFYLNTG DASNFARWRY RVDVTLSGKK DATA SEQUENCE VTGHVLVSLF GNKGNSRQYE IFQGTLKPDN TYSNEFDSDV EVGDLEKVKF DATA SEQUENCE IWYNXNVINL TLPKVGASKI TVERNDGSVF NFcSEETVRE DVLLTLTAc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.505 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 2 E N 0.725 120.911 120.200 -0.024 0.000 2.304 2 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 2 E C -1.406 175.153 176.600 -0.067 0.000 0.898 2 E CA -0.774 55.605 56.400 -0.035 0.000 0.764 2 E CB 1.663 31.341 29.700 -0.037 0.000 1.216 2 E HN 0.406 nan 8.360 nan 0.000 0.419 3 V N 0.443 120.305 119.914 -0.087 0.000 2.667 3 V HA 0.776 4.895 4.120 -0.000 0.000 0.308 3 V C -0.450 175.475 176.094 -0.281 0.000 1.048 3 V CA -0.738 61.433 62.300 -0.216 0.000 0.928 3 V CB 1.311 32.977 31.823 -0.262 0.000 1.004 3 V HN 0.771 nan 8.190 nan 0.000 0.444 4 c N 3.484 121.831 118.600 -0.423 0.000 2.563 4 c HA 0.902 5.472 4.570 -0.000 0.000 0.314 4 c C -0.872 172.915 174.090 -0.505 0.000 1.199 4 c CA -0.453 55.680 56.329 -0.326 0.000 1.564 4 c CB 0.943 43.350 42.510 -0.171 0.000 2.173 4 c HN 0.908 nan 8.230 nan 0.000 0.485 5 Y N 0.173 120.502 120.300 0.048 0.000 2.605 5 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 5 Y C 0.327 176.223 175.900 -0.007 0.000 1.036 5 Y CA -1.048 57.063 58.100 0.017 0.000 1.065 5 Y CB 0.844 39.316 38.460 0.020 0.000 1.288 5 Y HN 0.611 nan 8.280 nan 0.000 0.481 6 E N 0.691 120.982 120.200 0.152 0.000 2.404 6 E HA 0.306 4.655 4.350 -0.000 0.000 0.261 6 E C -0.006 176.579 176.600 -0.024 0.000 1.074 6 E CA 0.076 56.502 56.400 0.043 0.000 0.917 6 E CB 0.545 30.258 29.700 0.023 0.000 0.965 6 E HN 0.579 nan 8.360 nan 0.000 0.433 7 R N -0.173 120.274 120.500 -0.089 0.000 1.706 7 R HA -0.295 4.044 4.340 -0.000 0.000 0.091 7 R C 1.401 177.552 176.300 -0.248 0.000 0.932 7 R CA 2.074 58.006 56.100 -0.281 0.000 1.944 7 R CB -1.359 28.580 30.300 -0.602 0.000 0.506 7 R HN 0.520 nan 8.270 nan 0.000 0.707 8 L N 0.169 121.328 121.223 -0.107 0.000 2.554 8 L HA 0.286 4.626 4.340 -0.000 0.000 0.225 8 L C 1.394 178.272 176.870 0.012 0.000 1.104 8 L CA 0.507 55.352 54.840 0.008 0.000 0.866 8 L CB 0.202 42.358 42.059 0.162 0.000 1.047 8 L HN 0.692 nan 8.230 nan 0.000 0.468 9 G N -0.260 108.547 108.800 0.012 0.000 2.508 9 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 9 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 9 G C -0.490 174.337 174.900 -0.121 0.000 1.287 9 G CA -0.445 44.600 45.100 -0.093 0.000 0.916 9 G HN 0.137 nan 8.290 nan 0.000 0.574 10 c N -0.586 117.846 118.600 -0.280 0.000 2.399 10 c HA 0.895 5.465 4.570 -0.000 0.000 0.348 10 c C -0.459 173.362 174.090 -0.447 0.000 1.183 10 c CA -0.341 55.854 56.329 -0.222 0.000 2.023 10 c CB 0.521 42.932 42.510 -0.164 0.000 2.361 10 c HN 0.557 nan 8.230 nan 0.000 0.521 11 F N 1.207 121.057 119.950 -0.167 0.000 2.573 11 F HA 0.539 5.065 4.527 -0.000 0.000 0.316 11 F C 0.347 176.026 175.800 -0.201 0.000 1.148 11 F CA -0.251 57.608 58.000 -0.234 0.000 0.940 11 F CB 1.632 40.507 39.000 -0.208 0.000 1.214 11 F HN 0.654 nan 8.300 nan 0.000 0.448 12 S N -0.462 115.189 115.700 -0.081 0.000 2.638 12 S HA 0.510 4.980 4.470 -0.000 0.000 0.302 12 S C -0.327 174.273 174.600 0.000 0.000 1.096 12 S CA -0.790 57.396 58.200 -0.023 0.000 0.953 12 S CB 1.840 65.043 63.200 0.006 0.000 1.107 12 S HN 0.569 nan 8.310 nan 0.000 0.503 13 D N -0.490 119.936 120.400 0.043 0.000 2.370 13 D HA 0.167 4.806 4.640 -0.000 0.000 0.230 13 D C -0.571 175.804 176.300 0.125 0.000 1.143 13 D CA -0.266 53.783 54.000 0.082 0.000 0.834 13 D CB -0.493 40.332 40.800 0.041 0.000 0.944 13 D HN 0.365 nan 8.370 nan 0.000 0.504 14 D N 0.541 121.035 120.400 0.157 0.000 2.362 14 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 14 D C 0.207 176.605 176.300 0.164 0.000 1.132 14 D CA -0.008 54.074 54.000 0.136 0.000 0.907 14 D CB 1.156 42.031 40.800 0.124 0.000 1.195 14 D HN 0.045 nan 8.370 nan 0.000 0.429 15 S N 1.370 117.108 115.700 0.063 0.000 2.558 15 S HA 0.061 4.531 4.470 -0.000 0.000 0.288 15 S C -1.294 173.261 174.600 -0.075 0.000 1.318 15 S CA -1.028 57.169 58.200 -0.006 0.000 1.056 15 S CB 0.575 63.762 63.200 -0.021 0.000 0.853 15 S HN 0.299 nan 8.310 nan 0.000 0.505 16 P HA 0.118 nan 4.420 nan 0.000 0.249 16 P C 0.598 177.760 177.300 -0.231 0.000 1.229 16 P CA 0.209 63.161 63.100 -0.246 0.000 0.788 16 P CB -0.088 31.425 31.700 -0.311 0.000 1.072 17 W N 1.579 122.850 121.300 -0.048 0.000 2.364 17 W HA 0.071 4.731 4.660 -0.000 0.000 0.281 17 W C 1.124 177.594 176.519 -0.081 0.000 1.219 17 W CA 0.674 57.986 57.345 -0.056 0.000 1.220 17 W CB -0.158 29.290 29.460 -0.020 0.000 1.127 17 W HN 0.031 nan 8.180 nan 0.000 0.556 18 A N -1.743 121.152 122.820 0.124 0.000 2.599 18 A HA 0.607 4.926 4.320 -0.000 0.000 0.290 18 A C 0.436 178.025 177.584 0.007 0.000 1.101 18 A CA -0.214 51.845 52.037 0.036 0.000 0.674 18 A CB 0.466 19.492 19.000 0.044 0.000 1.277 18 A HN 0.569 nan 8.150 nan 0.000 0.419 19 G N -0.452 108.340 108.800 -0.013 0.000 2.256 19 G HA2 0.008 3.968 3.960 -0.000 0.000 0.272 19 G HA3 0.008 3.968 3.960 -0.000 0.000 0.272 19 G C -0.059 174.824 174.900 -0.029 0.000 1.076 19 G CA 0.861 45.951 45.100 -0.017 0.000 0.882 19 G HN 2.044 nan 8.290 nan 0.000 0.497 20 I N -4.514 116.029 120.570 -0.045 0.000 3.042 20 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 20 I C 1.394 177.480 176.117 -0.052 0.000 1.117 20 I CA -1.583 59.686 61.300 -0.051 0.000 1.003 20 I CB 1.258 39.215 38.000 -0.071 0.000 1.228 20 I HN -0.152 nan 8.210 nan 0.000 0.443 21 V N 1.748 121.634 119.914 -0.046 0.000 2.324 21 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 21 V C 2.231 178.295 176.094 -0.050 0.000 1.060 21 V CA 2.420 64.696 62.300 -0.040 0.000 1.042 21 V CB -0.903 30.900 31.823 -0.033 0.000 0.650 21 V HN 0.865 nan 8.190 nan 0.000 0.450 22 E N 0.113 120.273 120.200 -0.066 0.000 2.347 22 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 22 E C 0.882 177.415 176.600 -0.112 0.000 1.008 22 E CA 0.431 56.780 56.400 -0.084 0.000 0.852 22 E CB 0.007 29.647 29.700 -0.100 0.000 0.783 22 E HN 0.756 nan 8.360 nan 0.000 0.505 23 R N -1.920 118.514 120.500 -0.110 0.000 3.101 23 R HA 0.249 4.589 4.340 -0.000 0.000 0.242 23 R C -2.760 173.494 176.300 -0.077 0.000 1.831 23 R CA -1.127 54.901 56.100 -0.121 0.000 1.321 23 R CB 0.701 30.885 30.300 -0.193 0.000 1.512 23 R HN -0.128 nan 8.270 nan 0.000 0.568 24 P HA -0.090 nan 4.420 nan 0.000 0.217 24 P C 0.198 177.483 177.300 -0.026 0.000 1.154 24 P CA 0.578 63.657 63.100 -0.035 0.000 0.841 24 P CB 0.345 32.029 31.700 -0.027 0.000 0.788 25 L N 0.754 121.961 121.223 -0.026 0.000 2.499 25 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 25 L C 0.846 177.707 176.870 -0.014 0.000 1.195 25 L CA 0.037 54.866 54.840 -0.017 0.000 0.882 25 L CB 0.035 42.084 42.059 -0.017 0.000 1.133 25 L HN -0.100 nan 8.230 nan 0.000 0.483 26 K N 6.648 127.044 120.400 -0.006 0.000 2.263 26 K HA 0.484 4.804 4.320 -0.000 0.000 0.282 26 K C -0.482 176.117 176.600 -0.002 0.000 1.089 26 K CA -0.112 56.175 56.287 0.002 0.000 0.907 26 K CB 0.796 33.299 32.500 0.005 0.000 1.148 26 K HN 0.546 nan 8.250 nan 0.000 0.470 27 I N -0.580 119.987 120.570 -0.006 0.000 2.913 27 I HA 0.425 4.594 4.170 -0.000 0.000 0.302 27 I C -1.186 174.920 176.117 -0.018 0.000 1.246 27 I CA -1.420 59.872 61.300 -0.012 0.000 1.010 27 I CB 1.452 39.440 38.000 -0.019 0.000 1.259 27 I HN 0.007 nan 8.210 nan 0.000 0.434 28 L N 5.233 126.443 121.223 -0.022 0.000 2.360 28 L HA 0.704 5.044 4.340 -0.000 0.000 0.271 28 L C -1.774 175.058 176.870 -0.065 0.000 1.057 28 L CA -2.277 52.543 54.840 -0.034 0.000 0.803 28 L CB 0.566 42.614 42.059 -0.017 0.000 1.207 28 L HN 0.554 nan 8.230 nan 0.000 0.445 29 P HA 0.045 nan 4.420 nan 0.000 0.335 29 P C -0.546 176.666 177.300 -0.147 0.000 1.416 29 P CA -0.128 62.866 63.100 -0.176 0.000 0.828 29 P CB 0.085 31.582 31.700 -0.338 0.000 1.966 30 S N -2.462 113.085 115.700 -0.255 0.000 2.651 30 S HA 0.379 4.849 4.470 -0.000 0.000 0.291 30 S C -1.964 172.343 174.600 -0.488 0.000 1.141 30 S CA -1.308 56.537 58.200 -0.591 0.000 1.027 30 S CB 0.731 63.615 63.200 -0.527 0.000 1.043 30 S HN 0.115 nan 8.310 nan 0.000 0.530 31 P HA -0.196 nan 4.420 nan 0.000 0.216 31 P C 1.615 178.787 177.300 -0.214 0.000 1.153 31 P CA 1.475 64.374 63.100 -0.336 0.000 0.858 31 P CB 0.006 31.520 31.700 -0.312 0.000 0.789 32 E N 0.445 120.522 120.200 -0.206 0.000 2.274 32 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 32 E C 1.764 178.304 176.600 -0.100 0.000 0.996 32 E CA 1.351 57.677 56.400 -0.124 0.000 0.840 32 E CB -0.760 28.878 29.700 -0.103 0.000 0.772 32 E HN 0.209 nan 8.360 nan 0.000 0.491 33 K N 0.518 120.848 120.400 -0.117 0.000 2.155 33 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 33 K C 2.058 178.627 176.600 -0.052 0.000 1.052 33 K CA 0.822 57.064 56.287 -0.076 0.000 0.948 33 K CB 0.270 32.721 32.500 -0.082 0.000 0.728 33 K HN 0.005 nan 8.250 nan 0.000 0.448 34 V N 1.439 121.312 119.914 -0.068 0.000 2.488 34 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 34 V C 0.827 176.925 176.094 0.007 0.000 1.046 34 V CA 1.004 63.301 62.300 -0.005 0.000 1.053 34 V CB -0.759 31.041 31.823 -0.038 0.000 0.679 34 V HN 0.595 nan 8.190 nan 0.000 0.458 35 N N 1.250 119.925 118.700 -0.041 0.000 2.705 35 N HA -0.169 4.571 4.740 -0.000 0.000 0.255 35 N C -0.130 175.351 175.510 -0.048 0.000 1.008 35 N CA 0.363 53.387 53.050 -0.043 0.000 0.742 35 N CB -0.462 38.005 38.487 -0.033 0.000 0.906 35 N HN 0.521 nan 8.380 nan 0.000 0.541 36 T N 1.733 116.239 114.554 -0.080 0.000 2.902 36 T HA 0.131 4.481 4.350 -0.000 0.000 0.301 36 T C 0.630 175.151 174.700 -0.298 0.000 1.012 36 T CA 0.322 62.316 62.100 -0.177 0.000 1.151 36 T CB 0.760 69.474 68.868 -0.256 0.000 0.946 36 T HN 0.253 nan 8.240 nan 0.000 0.542 37 R N 1.366 121.640 120.500 -0.377 0.000 2.686 37 R HA 0.512 4.852 4.340 -0.000 0.000 0.286 37 R C -1.294 174.698 176.300 -0.514 0.000 0.969 37 R CA -0.720 55.172 56.100 -0.347 0.000 0.898 37 R CB 1.520 31.695 30.300 -0.208 0.000 1.183 37 R HN 0.461 nan 8.270 nan 0.000 0.456 38 F N 2.910 122.832 119.950 -0.048 0.000 2.347 38 F HA 0.330 4.857 4.527 -0.000 0.000 0.366 38 F C -0.591 175.128 175.800 -0.135 0.000 1.107 38 F CA -0.843 57.138 58.000 -0.033 0.000 1.058 38 F CB 1.074 40.098 39.000 0.040 0.000 1.236 38 F HN 0.067 nan 8.300 nan 0.000 0.456 39 L N 5.196 126.368 121.223 -0.086 0.000 2.283 39 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 39 L C -0.527 176.273 176.870 -0.117 0.000 1.033 39 L CA -0.712 53.925 54.840 -0.339 0.000 0.848 39 L CB 0.900 42.521 42.059 -0.731 0.000 1.226 39 L HN 0.447 nan 8.230 nan 0.000 0.429 40 L N 4.876 126.065 121.223 -0.057 0.000 2.265 40 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 40 L C -1.100 175.751 176.870 -0.033 0.000 1.058 40 L CA 0.153 55.003 54.840 0.017 0.000 0.809 40 L CB 0.343 42.431 42.059 0.049 0.000 1.179 40 L HN 0.341 nan 8.230 nan 0.000 0.429 41 Y N 2.961 123.356 120.300 0.158 0.000 2.409 41 Y HA 0.724 5.273 4.550 -0.000 0.000 0.339 41 Y C 0.702 176.718 175.900 0.194 0.000 1.033 41 Y CA -0.333 57.892 58.100 0.209 0.000 1.094 41 Y CB 2.070 40.740 38.460 0.350 0.000 1.210 41 Y HN 0.724 nan 8.280 nan 0.000 0.456 42 T N -2.437 112.150 114.554 0.054 0.000 2.838 42 T HA 0.304 4.653 4.350 -0.000 0.000 0.292 42 T C 0.322 174.466 174.700 -0.927 0.000 1.113 42 T CA -0.953 61.007 62.100 -0.233 0.000 1.008 42 T CB 1.166 69.946 68.868 -0.146 0.000 1.259 42 T HN 0.501 nan 8.240 nan 0.000 0.520 43 N N 0.485 118.677 118.700 -0.847 0.000 2.192 43 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 43 N C 1.325 176.588 175.510 -0.412 0.000 1.013 43 N CA 1.611 54.236 53.050 -0.709 0.000 0.863 43 N CB -0.300 38.030 38.487 -0.262 0.000 0.990 43 N HN 0.725 nan 8.380 nan 0.000 0.430 44 E N -0.221 119.812 120.200 -0.279 0.000 2.371 44 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 44 E C -0.212 176.297 176.600 -0.151 0.000 1.012 44 E CA 0.411 56.709 56.400 -0.171 0.000 0.860 44 E CB -0.068 29.560 29.700 -0.120 0.000 0.811 44 E HN 0.507 nan 8.360 nan 0.000 0.502 45 N N -0.288 118.305 118.700 -0.179 0.000 2.752 45 N HA 0.104 4.844 4.740 -0.000 0.000 0.260 45 N C -2.432 173.052 175.510 -0.043 0.000 1.562 45 N CA -1.245 51.750 53.050 -0.093 0.000 0.788 45 N CB 1.240 39.691 38.487 -0.061 0.000 1.192 45 N HN -0.082 nan 8.380 nan 0.000 0.503 46 P HA 0.067 nan 4.420 nan 0.000 0.230 46 P C 0.077 177.560 177.300 0.305 0.000 1.168 46 P CA 0.830 63.957 63.100 0.045 0.000 0.793 46 P CB 0.730 32.383 31.700 -0.079 0.000 0.851 47 D N -0.665 119.867 120.400 0.219 0.000 2.380 47 D HA 0.078 4.718 4.640 -0.000 0.000 0.212 47 D C 0.329 176.807 176.300 0.295 0.000 1.021 47 D CA 0.539 54.666 54.000 0.212 0.000 0.884 47 D CB 0.156 41.014 40.800 0.096 0.000 1.001 47 D HN 0.260 nan 8.370 nan 0.000 0.506 48 N N -0.060 118.758 118.700 0.196 0.000 2.249 48 N HA 0.263 5.003 4.740 -0.000 0.000 0.296 48 N C -0.738 174.622 175.510 -0.250 0.000 1.051 48 N CA -0.782 52.243 53.050 -0.042 0.000 0.815 48 N CB 1.998 40.392 38.487 -0.156 0.000 1.487 48 N HN -0.139 nan 8.380 nan 0.000 0.475 49 F N -0.129 119.510 119.950 -0.519 0.000 2.403 49 F HA 0.424 4.951 4.527 -0.000 0.000 0.320 49 F C -0.020 175.591 175.800 -0.315 0.000 1.176 49 F CA -0.629 56.931 58.000 -0.733 0.000 1.206 49 F CB 0.474 38.944 39.000 -0.883 0.000 1.235 49 F HN 0.252 nan 8.300 nan 0.000 0.565 50 Q N 1.052 120.896 119.800 0.073 0.000 2.341 50 Q HA 0.210 4.550 4.340 -0.000 0.000 0.268 50 Q C -1.105 175.003 176.000 0.180 0.000 1.013 50 Q CA -0.713 55.149 55.803 0.097 0.000 0.798 50 Q CB 1.928 30.680 28.738 0.023 0.000 1.253 50 Q HN 0.749 nan 8.270 nan 0.000 0.457 51 E N 3.688 124.035 120.200 0.245 0.000 2.324 51 E HA 0.225 4.575 4.350 -0.000 0.000 0.271 51 E C -0.713 175.943 176.600 0.093 0.000 1.028 51 E CA -0.115 56.369 56.400 0.141 0.000 0.890 51 E CB 0.464 30.260 29.700 0.161 0.000 1.004 51 E HN 0.517 nan 8.360 nan 0.000 0.431 52 I N 1.106 121.731 120.570 0.092 0.000 3.002 52 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 52 I C -1.068 175.118 176.117 0.115 0.000 1.087 52 I CA -1.171 60.171 61.300 0.070 0.000 1.017 52 I CB 1.930 39.936 38.000 0.009 0.000 1.226 52 I HN 0.325 nan 8.210 nan 0.000 0.443 53 V N 2.059 122.011 119.914 0.063 0.000 3.130 53 V HA 0.703 4.822 4.120 -0.000 0.000 0.310 53 V C 0.129 176.230 176.094 0.011 0.000 1.158 53 V CA -0.648 61.710 62.300 0.097 0.000 1.029 53 V CB 2.258 34.142 31.823 0.101 0.000 1.057 53 V HN 0.984 nan 8.190 nan 0.000 0.436 54 A N 2.782 125.618 122.820 0.027 0.000 2.981 54 A HA 0.466 4.786 4.320 -0.000 0.000 0.280 54 A C -0.155 177.431 177.584 0.004 0.000 1.797 54 A CA 0.565 52.586 52.037 -0.027 0.000 1.456 54 A CB -1.078 17.944 19.000 0.036 0.000 1.057 54 A HN 0.802 nan 8.150 nan 0.000 0.602 55 D N 1.375 121.769 120.400 -0.009 0.000 2.890 55 D HA 0.444 5.084 4.640 -0.000 0.000 0.233 55 D C -2.272 174.039 176.300 0.020 0.000 1.306 55 D CA -1.330 52.674 54.000 0.006 0.000 0.929 55 D CB 1.814 42.630 40.800 0.026 0.000 1.512 55 D HN 0.015 nan 8.370 nan 0.000 0.568 56 P HA -0.139 nan 4.420 nan 0.000 0.216 56 P C 1.003 178.401 177.300 0.164 0.000 1.153 56 P CA 0.967 64.121 63.100 0.091 0.000 0.858 56 P CB 0.280 31.890 31.700 -0.151 0.000 0.789 57 S N -1.262 114.481 115.700 0.071 0.000 2.383 57 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 57 S C 1.904 176.536 174.600 0.053 0.000 1.026 57 S CA 1.742 59.981 58.200 0.064 0.000 0.981 57 S CB -1.373 61.848 63.200 0.035 0.000 0.818 57 S HN 0.270 nan 8.310 nan 0.000 0.472 58 T N 3.017 117.594 114.554 0.038 0.000 2.777 58 T HA 0.005 4.355 4.350 -0.000 0.000 0.266 58 T C 1.753 176.451 174.700 -0.003 0.000 1.040 58 T CA 0.919 63.031 62.100 0.020 0.000 1.141 58 T CB -0.286 68.593 68.868 0.019 0.000 0.868 58 T HN 0.236 nan 8.240 nan 0.000 0.444 59 I N 1.724 122.279 120.570 -0.024 0.000 2.179 59 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 59 I C 2.509 178.561 176.117 -0.109 0.000 1.088 59 I CA 1.476 62.689 61.300 -0.145 0.000 1.357 59 I CB -1.468 36.344 38.000 -0.312 0.000 1.051 59 I HN 0.368 nan 8.210 nan 0.000 0.409 60 Q N 0.469 120.262 119.800 -0.013 0.000 2.226 60 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 60 Q C 2.233 178.237 176.000 0.008 0.000 0.975 60 Q CA 1.556 57.362 55.803 0.005 0.000 0.866 60 Q CB -0.124 28.675 28.738 0.102 0.000 0.915 60 Q HN 0.447 nan 8.270 nan 0.000 0.440 61 S N 0.706 116.414 115.700 0.012 0.000 2.522 61 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 61 S C 1.071 175.672 174.600 0.001 0.000 0.986 61 S CA 0.349 58.554 58.200 0.009 0.000 0.929 61 S CB 0.009 63.217 63.200 0.012 0.000 0.769 61 S HN 0.403 nan 8.310 nan 0.000 0.529 62 S N 1.629 117.329 115.700 -0.000 0.000 2.694 62 S HA 0.346 4.816 4.470 -0.000 0.000 0.278 62 S C 0.560 175.163 174.600 0.004 0.000 1.152 62 S CA -0.746 57.458 58.200 0.006 0.000 1.010 62 S CB 0.272 63.483 63.200 0.019 0.000 1.104 62 S HN 0.061 nan 8.310 nan 0.000 0.547 63 N N -0.310 118.388 118.700 -0.003 0.000 2.461 63 N HA 0.162 4.902 4.740 -0.000 0.000 0.188 63 N C -0.265 175.220 175.510 -0.043 0.000 1.134 63 N CA -0.125 52.906 53.050 -0.031 0.000 0.878 63 N CB -0.733 37.722 38.487 -0.053 0.000 0.972 63 N HN 0.627 nan 8.380 nan 0.000 0.456 64 F N 1.954 121.819 119.950 -0.141 0.000 2.629 64 F HA -0.033 4.494 4.527 -0.000 0.000 0.377 64 F C 0.633 176.310 175.800 -0.205 0.000 1.101 64 F CA 0.409 58.292 58.000 -0.194 0.000 1.301 64 F CB 0.340 39.176 39.000 -0.274 0.000 1.062 64 F HN -0.073 nan 8.300 nan 0.000 0.583 65 N N 3.771 121.995 118.700 -0.793 0.000 2.410 65 N HA 0.083 4.823 4.740 -0.000 0.000 0.287 65 N C 0.478 175.663 175.510 -0.541 0.000 1.044 65 N CA 0.177 52.966 53.050 -0.435 0.000 0.881 65 N CB 1.837 40.175 38.487 -0.249 0.000 1.405 65 N HN 0.779 nan 8.380 nan 0.000 0.490 66 T N -0.451 113.993 114.554 -0.183 0.000 3.051 66 T HA 0.002 4.351 4.350 -0.000 0.000 0.269 66 T C 1.457 176.278 174.700 0.201 0.000 1.127 66 T CA 0.796 62.946 62.100 0.083 0.000 1.107 66 T CB -0.179 68.830 68.868 0.235 0.000 0.898 66 T HN 0.488 nan 8.240 nan 0.000 0.517 67 G N 1.813 110.643 108.800 0.051 0.000 3.262 67 G HA2 0.332 4.292 3.960 -0.000 0.000 0.228 67 G HA3 0.332 4.292 3.960 -0.000 0.000 0.228 67 G C 0.381 175.302 174.900 0.036 0.000 1.197 67 G CA -0.785 44.347 45.100 0.054 0.000 0.819 67 G HN 0.781 nan 8.290 nan 0.000 0.531 68 R N -1.457 119.063 120.500 0.034 0.000 2.781 68 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 68 R C -0.761 175.590 176.300 0.086 0.000 1.025 68 R CA -1.040 55.076 56.100 0.026 0.000 0.914 68 R CB 1.257 31.541 30.300 -0.027 0.000 1.236 68 R HN -0.145 nan 8.270 nan 0.000 0.465 69 K N 0.618 121.073 120.400 0.091 0.000 2.230 69 K HA 0.186 4.506 4.320 -0.000 0.000 0.253 69 K C -0.525 176.156 176.600 0.135 0.000 1.008 69 K CA 0.152 56.526 56.287 0.145 0.000 0.910 69 K CB 0.905 33.477 32.500 0.119 0.000 0.994 69 K HN 0.509 nan 8.250 nan 0.000 0.495 70 T N 2.405 117.081 114.554 0.203 0.000 2.812 70 T HA 0.341 4.691 4.350 -0.000 0.000 0.282 70 T C -0.598 174.152 174.700 0.083 0.000 0.990 70 T CA -0.769 61.386 62.100 0.090 0.000 0.960 70 T CB 0.975 69.939 68.868 0.159 0.000 0.948 70 T HN 0.373 nan 8.240 nan 0.000 0.438 71 R N 2.206 122.692 120.500 -0.023 0.000 2.437 71 R HA 0.527 4.867 4.340 -0.000 0.000 0.310 71 R C -1.156 175.064 176.300 -0.133 0.000 0.955 71 R CA -0.661 55.436 56.100 -0.005 0.000 0.851 71 R CB 1.494 31.797 30.300 0.005 0.000 1.161 71 R HN 0.437 nan 8.270 nan 0.000 0.446 72 F N 2.814 122.758 119.950 -0.009 0.000 2.397 72 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 72 F C 0.553 176.311 175.800 -0.070 0.000 1.090 72 F CA -0.629 57.379 58.000 0.014 0.000 1.065 72 F CB 1.208 40.242 39.000 0.056 0.000 1.184 72 F HN 0.199 nan 8.300 nan 0.000 0.499 73 I N 4.449 125.079 120.570 0.100 0.000 2.447 73 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 73 I C -0.917 175.208 176.117 0.012 0.000 1.023 73 I CA -0.411 60.878 61.300 -0.020 0.000 1.083 73 I CB 1.724 39.628 38.000 -0.159 0.000 1.245 73 I HN 0.372 nan 8.210 nan 0.000 0.434 74 I N 5.515 126.124 120.570 0.065 0.000 2.406 74 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 74 I C -0.111 176.142 176.117 0.227 0.000 0.999 74 I CA -0.745 60.611 61.300 0.094 0.000 1.124 74 I CB 1.589 39.606 38.000 0.028 0.000 1.289 74 I HN 0.655 nan 8.210 nan 0.000 0.441 75 H N 3.859 123.102 119.070 0.288 0.000 2.490 75 H HA 0.819 5.375 4.556 -0.000 0.000 0.354 75 H C 0.290 175.955 175.328 0.562 0.000 1.365 75 H CA -0.211 56.086 56.048 0.416 0.000 1.413 75 H CB 1.072 30.914 29.762 0.132 0.000 1.631 75 H HN 0.609 nan 8.280 nan 0.000 0.607 76 G N -0.426 108.783 108.800 0.681 0.000 3.324 76 G HA2 0.151 4.111 3.960 -0.000 0.000 0.188 76 G HA3 0.151 4.111 3.960 -0.000 0.000 0.188 76 G C -1.018 174.176 174.900 0.490 0.000 1.384 76 G CA -0.606 44.875 45.100 0.635 0.000 0.841 76 G HN 0.608 nan 8.290 nan 0.000 0.758 77 F N 1.959 122.022 119.950 0.188 0.000 2.495 77 F HA 0.586 5.112 4.527 -0.000 0.000 0.365 77 F C -0.048 175.754 175.800 0.004 0.000 1.090 77 F CA -0.537 57.316 58.000 -0.244 0.000 1.235 77 F CB 0.436 39.278 39.000 -0.263 0.000 1.119 77 F HN 0.008 nan 8.300 nan 0.000 0.562 78 I N 6.030 126.095 120.570 -0.840 0.000 2.382 78 I HA 0.168 4.338 4.170 -0.000 0.000 0.286 78 I C -0.568 175.021 176.117 -0.880 0.000 1.002 78 I CA -0.799 60.171 61.300 -0.551 0.000 1.135 78 I CB 1.376 39.124 38.000 -0.420 0.000 1.288 78 I HN 0.528 nan 8.210 nan 0.000 0.448 79 D N 4.977 125.063 120.400 -0.522 0.000 2.387 79 D HA 0.145 4.784 4.640 -0.000 0.000 0.251 79 D C -0.066 176.137 176.300 -0.162 0.000 1.141 79 D CA -0.403 53.408 54.000 -0.315 0.000 0.987 79 D CB 1.120 41.953 40.800 0.056 0.000 1.116 79 D HN 0.217 nan 8.370 nan 0.000 0.491 80 K N 0.237 120.584 120.400 -0.088 0.000 2.472 80 K HA 0.297 4.616 4.320 -0.000 0.000 0.280 80 K C 0.860 177.444 176.600 -0.027 0.000 1.028 80 K CA 1.107 57.361 56.287 -0.056 0.000 1.045 80 K CB -0.208 32.279 32.500 -0.023 0.000 0.902 80 K HN 0.551 nan 8.250 nan 0.000 0.478 81 G N 3.561 112.344 108.800 -0.029 0.000 2.184 81 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.264 81 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.264 81 G C 0.384 175.293 174.900 0.015 0.000 0.975 81 G CA 0.436 45.532 45.100 -0.007 0.000 0.642 81 G HN 0.659 nan 8.290 nan 0.000 0.536 82 E N 0.445 120.657 120.200 0.019 0.000 2.476 82 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 82 E C 1.991 178.647 176.600 0.094 0.000 1.029 82 E CA 0.561 57.019 56.400 0.097 0.000 0.896 82 E CB 0.149 29.943 29.700 0.156 0.000 1.012 82 E HN 0.794 nan 8.360 nan 0.000 0.475 83 E N 0.454 120.644 120.200 -0.016 0.000 2.409 83 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 83 E C 1.332 177.864 176.600 -0.114 0.000 1.024 83 E CA 0.651 56.993 56.400 -0.095 0.000 0.861 83 E CB -0.317 29.308 29.700 -0.126 0.000 0.788 83 E HN 0.079 nan 8.360 nan 0.000 0.521 84 S N 0.326 115.996 115.700 -0.049 0.000 2.597 84 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 84 S C 1.530 176.081 174.600 -0.083 0.000 0.955 84 S CA -0.411 57.743 58.200 -0.076 0.000 0.933 84 S CB -1.144 62.038 63.200 -0.029 0.000 0.788 84 S HN 0.560 nan 8.310 nan 0.000 0.488 85 W N 1.422 122.607 121.300 -0.192 0.000 2.350 85 W HA -0.126 4.534 4.660 -0.001 0.000 0.289 85 W C 0.579 176.917 176.519 -0.301 0.000 1.215 85 W CA 0.189 57.369 57.345 -0.275 0.000 1.236 85 W CB -0.759 28.367 29.460 -0.557 0.000 1.130 85 W HN 0.294 nan 8.180 nan 0.000 0.541 86 L N 2.588 123.296 121.223 -0.858 0.000 2.072 86 L HA -0.204 4.135 4.340 -0.000 0.000 0.205 86 L C 3.179 179.781 176.870 -0.448 0.000 1.079 86 L CA 2.708 57.014 54.840 -0.890 0.000 0.752 86 L CB -1.361 40.106 42.059 -0.986 0.000 0.906 86 L HN 0.080 nan 8.230 nan 0.000 0.436 87 S N -2.071 113.397 115.700 -0.387 0.000 2.436 87 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 87 S C 2.021 176.405 174.600 -0.361 0.000 1.014 87 S CA 1.058 58.959 58.200 -0.497 0.000 0.950 87 S CB -0.893 61.998 63.200 -0.514 0.000 0.784 87 S HN 0.553 nan 8.310 nan 0.000 0.504 88 T N -0.350 114.087 114.554 -0.195 0.000 3.043 88 T HA 0.141 4.490 4.350 -0.000 0.000 0.263 88 T C 1.687 176.323 174.700 -0.107 0.000 1.094 88 T CA 0.746 62.776 62.100 -0.117 0.000 1.127 88 T CB -0.475 68.379 68.868 -0.023 0.000 0.905 88 T HN 0.408 nan 8.240 nan 0.000 0.490 89 M N 0.442 119.992 119.600 -0.084 0.000 2.086 89 M HA -0.037 4.442 4.480 -0.000 0.000 0.261 89 M C 2.260 178.437 176.300 -0.204 0.000 1.067 89 M CA 1.812 57.080 55.300 -0.052 0.000 1.116 89 M CB -0.594 32.028 32.600 0.037 0.000 1.348 89 M HN 0.431 nan 8.290 nan 0.000 0.407 90 c N 0.533 118.935 118.600 -0.331 0.000 2.413 90 c HA -0.163 4.406 4.570 -0.000 0.000 0.276 90 c C 2.527 176.084 174.090 -0.889 0.000 1.248 90 c CA 1.060 57.047 56.329 -0.569 0.000 1.742 90 c CB -1.312 40.880 42.510 -0.530 0.000 2.017 90 c HN 0.624 nan 8.230 nan 0.000 0.481 91 Q N 0.542 120.026 119.800 -0.527 0.000 2.224 91 Q HA -0.113 4.226 4.340 -0.000 0.000 0.203 91 Q C 1.839 177.710 176.000 -0.216 0.000 0.970 91 Q CA 1.099 56.716 55.803 -0.309 0.000 0.865 91 Q CB -0.146 28.538 28.738 -0.090 0.000 0.922 91 Q HN 0.647 nan 8.270 nan 0.000 0.445 92 N N 0.073 118.647 118.700 -0.209 0.000 2.216 92 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 92 N C 1.493 176.898 175.510 -0.175 0.000 1.017 92 N CA 1.105 54.077 53.050 -0.130 0.000 0.861 92 N CB -0.019 38.413 38.487 -0.093 0.000 0.986 92 N HN 0.261 nan 8.380 nan 0.000 0.428 93 M N -0.509 118.902 119.600 -0.315 0.000 2.159 93 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 93 M C 1.098 177.337 176.300 -0.103 0.000 1.063 93 M CA 1.207 56.351 55.300 -0.259 0.000 1.110 93 M CB -0.410 32.022 32.600 -0.280 0.000 1.374 93 M HN 0.017 nan 8.290 nan 0.000 0.411 94 F N 0.907 120.860 119.950 0.006 0.000 2.408 94 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 94 F C 2.104 177.918 175.800 0.023 0.000 1.090 94 F CA 0.975 58.985 58.000 0.017 0.000 1.427 94 F CB -1.068 37.939 39.000 0.012 0.000 1.070 94 F HN 0.106 nan 8.300 nan 0.000 0.549 95 K N -0.061 120.431 120.400 0.152 0.000 2.288 95 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 95 K C 1.664 178.327 176.600 0.104 0.000 1.048 95 K CA 1.317 57.671 56.287 0.112 0.000 0.956 95 K CB 0.043 32.588 32.500 0.074 0.000 0.746 95 K HN 0.331 nan 8.250 nan 0.000 0.461 96 V N -1.882 118.097 119.914 0.108 0.000 3.556 96 V HA 0.173 4.293 4.120 -0.000 0.000 0.287 96 V C -0.076 176.108 176.094 0.150 0.000 1.422 96 V CA -0.285 62.092 62.300 0.129 0.000 1.038 96 V CB -0.249 31.668 31.823 0.158 0.000 0.850 96 V HN 0.248 nan 8.190 nan 0.000 0.437 97 E N -0.482 119.811 120.200 0.156 0.000 2.429 97 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 97 E C -1.213 175.488 176.600 0.169 0.000 1.068 97 E CA -0.623 55.872 56.400 0.158 0.000 0.837 97 E CB 1.420 31.231 29.700 0.185 0.000 1.357 97 E HN -0.011 nan 8.360 nan 0.000 0.455 98 S N 0.713 116.491 115.700 0.130 0.000 2.438 98 S HA 0.580 5.049 4.470 -0.000 0.000 0.293 98 S C -1.107 173.561 174.600 0.113 0.000 1.141 98 S CA -0.465 57.799 58.200 0.107 0.000 1.080 98 S CB 0.998 64.227 63.200 0.049 0.000 0.978 98 S HN 0.517 nan 8.310 nan 0.000 0.479 99 V N 5.522 125.525 119.914 0.149 0.000 3.048 99 V HA 0.479 4.598 4.120 -0.000 0.000 0.303 99 V C -1.649 174.507 176.094 0.104 0.000 1.214 99 V CA -0.993 61.383 62.300 0.127 0.000 0.984 99 V CB 2.408 34.335 31.823 0.173 0.000 1.054 99 V HN 0.928 nan 8.190 nan 0.000 0.430 100 N N 3.475 122.156 118.700 -0.032 0.000 2.406 100 N HA 0.318 5.057 4.740 -0.000 0.000 0.251 100 N C -0.778 174.735 175.510 0.005 0.000 1.069 100 N CA 0.010 53.011 53.050 -0.083 0.000 0.947 100 N CB 1.263 39.557 38.487 -0.321 0.000 1.111 100 N HN 0.678 nan 8.380 nan 0.000 0.497 101 c N 5.021 123.691 118.600 0.117 0.000 2.298 101 c HA 0.573 5.143 4.570 -0.000 0.000 0.323 101 c C -0.091 174.042 174.090 0.072 0.000 1.284 101 c CA -0.708 55.661 56.329 0.068 0.000 1.577 101 c CB -1.004 41.562 42.510 0.094 0.000 2.249 101 c HN 0.624 nan 8.230 nan 0.000 0.497 102 I N 6.318 126.850 120.570 -0.063 0.000 2.382 102 I HA 0.293 4.462 4.170 -0.000 0.000 0.285 102 I C -0.073 176.086 176.117 0.070 0.000 1.007 102 I CA -0.172 61.117 61.300 -0.018 0.000 1.142 102 I CB 1.079 38.928 38.000 -0.251 0.000 1.289 102 I HN 0.567 nan 8.210 nan 0.000 0.453 103 C N 6.197 125.556 119.300 0.097 0.000 2.435 103 C HA 0.345 4.805 4.460 -0.000 0.000 0.375 103 C C 0.619 175.629 174.990 0.033 0.000 1.281 103 C CA -0.596 58.438 59.018 0.026 0.000 1.963 103 C CB 0.503 28.243 27.740 -0.000 0.000 2.490 103 C HN 0.422 nan 8.230 nan 0.000 0.557 104 V N 3.657 123.599 119.914 0.047 0.000 2.294 104 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 104 V C -0.078 176.051 176.094 0.058 0.000 1.027 104 V CA -0.046 62.245 62.300 -0.016 0.000 0.823 104 V CB 0.994 32.843 31.823 0.043 0.000 1.030 104 V HN 0.894 nan 8.190 nan 0.000 0.457 105 D N 5.831 126.218 120.400 -0.022 0.000 2.280 105 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 105 D C 0.205 176.594 176.300 0.148 0.000 1.129 105 D CA -0.430 53.623 54.000 0.089 0.000 0.848 105 D CB 0.617 41.365 40.800 -0.086 0.000 1.107 105 D HN 0.655 nan 8.370 nan 0.000 0.471 106 W N 4.674 126.020 121.300 0.078 0.000 1.408 106 W HA 0.320 4.980 4.660 -0.000 0.000 0.292 106 W C -0.032 176.545 176.519 0.097 0.000 0.873 106 W CA -0.620 56.708 57.345 -0.030 0.000 2.325 106 W CB -0.746 28.620 29.460 -0.155 0.000 1.280 106 W HN 0.324 nan 8.180 nan 0.000 0.508 107 K N 1.004 121.380 120.400 -0.040 0.000 2.103 107 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 107 K C 2.063 178.595 176.600 -0.112 0.000 1.048 107 K CA 2.231 58.422 56.287 -0.161 0.000 0.930 107 K CB -0.005 32.389 32.500 -0.177 0.000 0.716 107 K HN -0.002 nan 8.250 nan 0.000 0.444 108 S N -0.083 115.594 115.700 -0.039 0.000 2.399 108 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 108 S C 1.895 176.512 174.600 0.029 0.000 1.022 108 S CA 1.360 59.554 58.200 -0.010 0.000 0.983 108 S CB -0.112 63.086 63.200 -0.003 0.000 0.803 108 S HN 0.587 nan 8.310 nan 0.000 0.480 109 G N 0.678 109.537 108.800 0.098 0.000 2.744 109 G HA2 0.005 3.964 3.960 -0.000 0.000 0.211 109 G HA3 0.005 3.964 3.960 -0.000 0.000 0.211 109 G C 1.441 176.464 174.900 0.205 0.000 1.146 109 G CA 0.686 45.910 45.100 0.207 0.000 0.787 109 G HN 0.614 nan 8.290 nan 0.000 0.534 110 S N 0.056 115.689 115.700 -0.112 0.000 2.470 110 S HA 0.159 4.629 4.470 -0.000 0.000 0.222 110 S C 1.398 176.110 174.600 0.186 0.000 1.024 110 S CA -0.357 57.758 58.200 -0.143 0.000 0.931 110 S CB 0.061 62.785 63.200 -0.793 0.000 0.791 110 S HN 0.182 nan 8.310 nan 0.000 0.513 111 R N 2.089 122.616 120.500 0.044 0.000 4.154 111 R HA 0.344 4.684 4.340 -0.000 0.000 0.186 111 R C -0.142 176.231 176.300 0.122 0.000 1.750 111 R CA 0.156 56.293 56.100 0.062 0.000 1.431 111 R CB -0.467 29.814 30.300 -0.032 0.000 1.383 111 R HN 0.422 nan 8.270 nan 0.000 0.788 112 T N -1.263 113.428 114.554 0.227 0.000 2.637 112 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 112 T C -1.150 173.693 174.700 0.238 0.000 1.288 112 T CA -0.332 61.872 62.100 0.174 0.000 1.040 112 T CB 0.903 69.837 68.868 0.110 0.000 1.644 112 T HN 0.364 nan 8.240 nan 0.000 0.480 113 A N 0.502 123.414 122.820 0.154 0.000 2.483 113 A HA 0.378 4.698 4.320 -0.000 0.000 0.238 113 A C 0.761 178.390 177.584 0.074 0.000 1.070 113 A CA 0.133 52.263 52.037 0.155 0.000 0.770 113 A CB -0.447 18.610 19.000 0.095 0.000 1.008 113 A HN 0.911 nan 8.150 nan 0.000 0.497 114 Y N 2.466 122.739 120.300 -0.045 0.000 2.114 114 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 114 Y C 2.736 178.505 175.900 -0.220 0.000 1.165 114 Y CA 3.059 60.978 58.100 -0.302 0.000 1.148 114 Y CB -0.348 37.994 38.460 -0.197 0.000 0.972 114 Y HN 0.734 nan 8.280 nan 0.000 0.504 115 S N -0.803 114.832 115.700 -0.109 0.000 2.419 115 S HA -0.240 4.230 4.470 -0.000 0.000 0.233 115 S C 1.891 176.384 174.600 -0.178 0.000 1.016 115 S CA 1.241 59.342 58.200 -0.164 0.000 0.974 115 S CB -0.505 62.670 63.200 -0.042 0.000 0.786 115 S HN 0.564 nan 8.310 nan 0.000 0.492 116 Q N 2.213 121.941 119.800 -0.120 0.000 2.062 116 Q HA 0.261 4.601 4.340 -0.000 0.000 0.196 116 Q C 2.214 178.163 176.000 -0.086 0.000 0.967 116 Q CA 1.666 57.424 55.803 -0.076 0.000 0.832 116 Q CB -1.033 27.694 28.738 -0.018 0.000 0.899 116 Q HN 0.569 nan 8.270 nan 0.000 0.442 117 A N -0.283 122.464 122.820 -0.122 0.000 1.940 117 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 117 A C 2.325 179.855 177.584 -0.090 0.000 1.176 117 A CA 1.975 53.989 52.037 -0.039 0.000 0.631 117 A CB -0.909 17.985 19.000 -0.177 0.000 0.814 117 A HN 0.439 nan 8.150 nan 0.000 0.446 118 S N -0.398 115.108 115.700 -0.323 0.000 2.370 118 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 118 S C 2.150 176.732 174.600 -0.029 0.000 1.033 118 S CA 1.453 59.559 58.200 -0.156 0.000 1.011 118 S CB -0.300 62.707 63.200 -0.323 0.000 0.852 118 S HN 0.619 nan 8.310 nan 0.000 0.457 119 Q N 1.253 121.001 119.800 -0.088 0.000 2.079 119 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 119 Q C 1.699 177.644 176.000 -0.091 0.000 0.974 119 Q CA 0.948 56.712 55.803 -0.066 0.000 0.840 119 Q CB -0.688 28.003 28.738 -0.079 0.000 0.898 119 Q HN 0.446 nan 8.270 nan 0.000 0.430 120 N N 0.321 118.979 118.700 -0.070 0.000 2.453 120 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 120 N C 1.732 177.107 175.510 -0.226 0.000 1.041 120 N CA 0.281 53.276 53.050 -0.093 0.000 0.900 120 N CB -0.291 38.243 38.487 0.079 0.000 0.961 120 N HN -0.007 nan 8.380 nan 0.000 0.443 121 V N 1.526 121.291 119.914 -0.248 0.000 2.453 121 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 121 V C 2.220 178.165 176.094 -0.248 0.000 1.068 121 V CA 1.535 63.604 62.300 -0.385 0.000 1.070 121 V CB -0.258 31.482 31.823 -0.138 0.000 0.664 121 V HN 0.358 nan 8.190 nan 0.000 0.461 122 R N -0.711 119.707 120.500 -0.137 0.000 2.092 122 R HA -0.089 4.250 4.340 -0.000 0.000 0.231 122 R C 2.118 178.391 176.300 -0.045 0.000 1.119 122 R CA 1.327 57.395 56.100 -0.053 0.000 0.970 122 R CB -0.342 29.923 30.300 -0.060 0.000 0.864 122 R HN 0.409 nan 8.270 nan 0.000 0.440 123 I N 0.509 120.938 120.570 -0.235 0.000 2.233 123 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 123 I C 2.484 178.495 176.117 -0.176 0.000 1.093 123 I CA 1.060 62.208 61.300 -0.253 0.000 1.380 123 I CB -0.972 36.821 38.000 -0.344 0.000 1.067 123 I HN -0.096 nan 8.210 nan 0.000 0.413 124 V N 1.505 121.246 119.914 -0.288 0.000 2.343 124 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 124 V C 2.754 178.729 176.094 -0.198 0.000 1.051 124 V CA 2.017 64.118 62.300 -0.332 0.000 1.036 124 V CB -1.634 29.757 31.823 -0.720 0.000 0.654 124 V HN 0.500 nan 8.190 nan 0.000 0.451 125 G N -0.105 108.591 108.800 -0.174 0.000 2.491 125 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 125 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 125 G C 1.783 176.679 174.900 -0.008 0.000 1.180 125 G CA 1.292 46.343 45.100 -0.080 0.000 0.774 125 G HN 0.633 nan 8.290 nan 0.000 0.562 126 A N 0.465 123.311 122.820 0.043 0.000 1.902 126 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 126 A C 2.250 179.901 177.584 0.113 0.000 1.181 126 A CA 1.974 54.072 52.037 0.101 0.000 0.623 126 A CB -0.324 18.811 19.000 0.225 0.000 0.818 126 A HN 0.342 nan 8.150 nan 0.000 0.443 127 E N -0.147 120.112 120.200 0.097 0.000 2.077 127 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 127 E C 2.213 178.981 176.600 0.281 0.000 0.989 127 E CA 1.403 57.923 56.400 0.201 0.000 0.800 127 E CB -0.466 29.342 29.700 0.180 0.000 0.746 127 E HN 0.438 nan 8.360 nan 0.000 0.452 128 V N 1.608 121.620 119.914 0.163 0.000 2.323 128 V HA -0.196 3.923 4.120 -0.000 0.000 0.244 128 V C 2.505 178.528 176.094 -0.118 0.000 1.041 128 V CA 1.630 63.918 62.300 -0.020 0.000 1.025 128 V CB -0.907 30.791 31.823 -0.208 0.000 0.656 128 V HN 0.221 nan 8.190 nan 0.000 0.451 129 A N -0.727 122.068 122.820 -0.042 0.000 1.917 129 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 129 A C 2.180 179.782 177.584 0.029 0.000 1.182 129 A CA 2.343 54.373 52.037 -0.013 0.000 0.633 129 A CB -0.842 18.176 19.000 0.029 0.000 0.819 129 A HN 0.625 nan 8.150 nan 0.000 0.448 130 Y N -0.245 120.037 120.300 -0.032 0.000 2.145 130 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 130 Y C 2.089 177.955 175.900 -0.056 0.000 1.145 130 Y CA 1.828 59.914 58.100 -0.023 0.000 1.148 130 Y CB -0.366 38.100 38.460 0.010 0.000 0.981 130 Y HN 0.268 nan 8.280 nan 0.000 0.507 131 L N -0.606 120.555 121.223 -0.103 0.000 2.046 131 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 131 L C 2.242 179.016 176.870 -0.161 0.000 1.077 131 L CA 1.587 56.286 54.840 -0.234 0.000 0.747 131 L CB -1.044 40.766 42.059 -0.414 0.000 0.896 131 L HN 0.120 nan 8.230 nan 0.000 0.432 132 V N 0.295 120.154 119.914 -0.092 0.000 2.392 132 V HA -0.256 3.863 4.120 -0.000 0.000 0.249 132 V C 2.606 178.693 176.094 -0.012 0.000 1.059 132 V CA 1.816 64.123 62.300 0.010 0.000 1.051 132 V CB -1.666 30.156 31.823 -0.003 0.000 0.658 132 V HN 0.658 nan 8.190 nan 0.000 0.455 133 G N -0.420 108.324 108.800 -0.093 0.000 2.421 133 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 133 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 133 G C 1.683 176.487 174.900 -0.161 0.000 1.171 133 G CA 1.127 46.156 45.100 -0.119 0.000 0.775 133 G HN 0.373 nan 8.290 nan 0.000 0.543 134 V N 1.054 120.808 119.914 -0.266 0.000 2.332 134 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 134 V C 2.939 178.967 176.094 -0.110 0.000 1.055 134 V CA 1.501 63.656 62.300 -0.242 0.000 1.038 134 V CB -0.415 31.227 31.823 -0.303 0.000 0.651 134 V HN 0.348 nan 8.190 nan 0.000 0.450 135 L N -0.567 120.645 121.223 -0.018 0.000 2.083 135 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 135 L C 2.596 179.593 176.870 0.211 0.000 1.083 135 L CA 1.906 56.837 54.840 0.152 0.000 0.752 135 L CB -0.561 41.541 42.059 0.071 0.000 0.899 135 L HN 0.421 nan 8.230 nan 0.000 0.433 136 Q N 0.116 119.994 119.800 0.129 0.000 1.990 136 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 136 Q C 2.403 178.423 176.000 0.033 0.000 0.980 136 Q CA 2.318 58.187 55.803 0.110 0.000 0.832 136 Q CB 0.032 28.809 28.738 0.065 0.000 0.897 136 Q HN 0.558 nan 8.270 nan 0.000 0.427 137 S N -0.832 114.844 115.700 -0.040 0.000 2.402 137 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 137 S C 1.931 176.442 174.600 -0.148 0.000 1.021 137 S CA 1.276 59.427 58.200 -0.081 0.000 0.974 137 S CB -0.027 63.112 63.200 -0.101 0.000 0.800 137 S HN 0.244 nan 8.310 nan 0.000 0.484 138 S N 0.184 115.726 115.700 -0.264 0.000 2.492 138 S HA 0.395 4.864 4.470 -0.000 0.000 0.218 138 S C 0.517 174.711 174.600 -0.677 0.000 1.016 138 S CA -0.010 57.861 58.200 -0.549 0.000 0.916 138 S CB -0.139 62.530 63.200 -0.885 0.000 0.791 138 S HN 0.564 nan 8.310 nan 0.000 0.513 139 F N 1.075 121.034 119.950 0.014 0.000 2.706 139 F HA 0.323 4.850 4.527 -0.000 0.000 0.313 139 F C 0.451 176.321 175.800 0.116 0.000 1.096 139 F CA -0.809 57.227 58.000 0.059 0.000 1.219 139 F CB -0.053 38.977 39.000 0.051 0.000 1.051 139 F HN 0.014 nan 8.300 nan 0.000 0.568 140 D N 0.152 120.667 120.400 0.191 0.000 2.772 140 D HA -0.329 4.311 4.640 -0.000 0.000 0.233 140 D C -0.433 176.005 176.300 0.229 0.000 1.143 140 D CA 0.525 54.619 54.000 0.158 0.000 0.700 140 D CB -1.381 39.486 40.800 0.112 0.000 1.076 140 D HN 0.412 nan 8.370 nan 0.000 0.430 141 Y N 0.741 121.132 120.300 0.153 0.000 2.367 141 Y HA 0.448 4.998 4.550 -0.000 0.000 0.342 141 Y C 0.171 176.142 175.900 0.118 0.000 0.979 141 Y CA -0.661 57.535 58.100 0.160 0.000 1.161 141 Y CB 1.020 39.619 38.460 0.232 0.000 1.155 141 Y HN 0.028 nan 8.280 nan 0.000 0.503 142 S N 7.628 123.233 115.700 -0.160 0.000 2.533 142 S HA 0.126 4.596 4.470 -0.000 0.000 0.282 142 S C -1.519 173.031 174.600 -0.083 0.000 1.304 142 S CA -1.195 56.947 58.200 -0.098 0.000 1.063 142 S CB 0.772 63.902 63.200 -0.117 0.000 0.881 142 S HN 0.675 nan 8.310 nan 0.000 0.493 143 P HA -0.115 nan 4.420 nan 0.000 0.220 143 P C 1.281 178.617 177.300 0.060 0.000 1.144 143 P CA 1.165 64.316 63.100 0.084 0.000 0.800 143 P CB -0.099 31.645 31.700 0.073 0.000 0.772 144 S N -1.950 113.753 115.700 0.006 0.000 2.515 144 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 144 S C 1.547 176.148 174.600 0.002 0.000 0.987 144 S CA 0.492 58.699 58.200 0.013 0.000 0.936 144 S CB -0.977 62.220 63.200 -0.005 0.000 0.766 144 S HN 0.156 nan 8.310 nan 0.000 0.528 145 N N 1.752 120.414 118.700 -0.063 0.000 2.461 145 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 145 N C 0.400 175.990 175.510 0.133 0.000 1.134 145 N CA 0.430 53.444 53.050 -0.060 0.000 0.878 145 N CB 0.743 39.016 38.487 -0.357 0.000 0.972 145 N HN 0.548 nan 8.380 nan 0.000 0.456 146 V N -0.714 119.324 119.914 0.208 0.000 2.667 146 V HA 0.364 4.484 4.120 -0.000 0.000 0.308 146 V C -0.715 175.575 176.094 0.327 0.000 1.048 146 V CA -0.866 61.636 62.300 0.338 0.000 0.928 146 V CB 2.312 34.430 31.823 0.490 0.000 1.004 146 V HN 0.174 nan 8.190 nan 0.000 0.444 147 H N 5.225 124.436 119.070 0.236 0.000 2.505 147 H HA 0.632 5.188 4.556 -0.000 0.000 0.338 147 H C -1.173 174.292 175.328 0.230 0.000 1.057 147 H CA -1.114 55.041 56.048 0.178 0.000 1.202 147 H CB 1.754 31.591 29.762 0.125 0.000 1.466 147 H HN 0.751 nan 8.280 nan 0.000 0.499 148 I N 6.637 127.364 120.570 0.261 0.000 2.441 148 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 148 I C -0.414 175.667 176.117 -0.060 0.000 0.994 148 I CA -0.736 60.626 61.300 0.104 0.000 1.144 148 I CB 1.942 39.974 38.000 0.052 0.000 1.314 148 I HN 0.476 nan 8.210 nan 0.000 0.445 149 I N 4.656 125.135 120.570 -0.152 0.000 2.406 149 I HA 0.574 4.743 4.170 -0.000 0.000 0.290 149 I C 0.199 176.287 176.117 -0.049 0.000 0.999 149 I CA -0.216 60.967 61.300 -0.195 0.000 1.124 149 I CB 1.932 39.705 38.000 -0.378 0.000 1.289 149 I HN 0.649 nan 8.210 nan 0.000 0.441 150 G N 4.354 113.144 108.800 -0.017 0.000 2.591 150 G HA2 0.405 4.365 3.960 -0.000 0.000 0.306 150 G HA3 0.405 4.365 3.960 -0.000 0.000 0.306 150 G C -1.841 173.118 174.900 0.098 0.000 1.334 150 G CA -0.336 44.794 45.100 0.050 0.000 0.981 150 G HN 0.650 nan 8.290 nan 0.000 0.491 151 H N 1.637 120.779 119.070 0.121 0.000 2.524 151 H HA 0.596 5.152 4.556 -0.000 0.000 0.353 151 H C 0.677 176.082 175.328 0.128 0.000 1.136 151 H CA 0.363 56.457 56.048 0.076 0.000 1.193 151 H CB 2.024 31.854 29.762 0.113 0.000 1.558 151 H HN 0.890 nan 8.280 nan 0.000 0.515 152 S N 2.383 117.788 115.700 -0.491 0.000 3.949 152 S HA -0.328 4.142 4.470 -0.000 0.000 0.626 152 S C 1.304 175.939 174.600 0.060 0.000 2.168 152 S CA 1.188 59.300 58.200 -0.147 0.000 4.124 152 S CB -1.145 61.927 63.200 -0.214 0.000 0.220 152 S HN 0.617 nan 8.310 nan 0.000 0.750 153 L N 2.622 124.018 121.223 0.288 0.000 2.131 153 L HA 0.172 4.511 4.340 -0.000 0.000 0.210 153 L C 2.582 179.527 176.870 0.126 0.000 1.092 153 L CA 2.802 57.784 54.840 0.237 0.000 0.759 153 L CB -1.379 40.919 42.059 0.397 0.000 0.903 153 L HN 0.766 nan 8.230 nan 0.000 0.435 154 G N -1.752 107.188 108.800 0.232 0.000 2.470 154 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.220 154 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.220 154 G C 1.625 176.497 174.900 -0.046 0.000 1.121 154 G CA 0.946 46.117 45.100 0.120 0.000 0.766 154 G HN 0.569 nan 8.290 nan 0.000 0.553 155 S N -0.391 115.219 115.700 -0.151 0.000 2.453 155 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 155 S C 1.918 176.338 174.600 -0.299 0.000 1.005 155 S CA 0.823 58.879 58.200 -0.241 0.000 0.949 155 S CB -0.447 62.564 63.200 -0.314 0.000 0.774 155 S HN 0.487 nan 8.310 nan 0.000 0.510 156 H N 1.229 120.175 119.070 -0.207 0.000 2.482 156 H HA 0.383 4.939 4.556 -0.000 0.000 0.286 156 H C 2.469 177.706 175.328 -0.151 0.000 1.017 156 H CA 0.898 56.802 56.048 -0.240 0.000 1.322 156 H CB -0.478 28.928 29.762 -0.592 0.000 1.426 156 H HN 0.589 nan 8.280 nan 0.000 0.546 157 A N 1.211 123.969 122.820 -0.103 0.000 1.930 157 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 157 A C 2.653 180.168 177.584 -0.116 0.000 1.175 157 A CA 1.338 53.271 52.037 -0.173 0.000 0.627 157 A CB -0.615 18.159 19.000 -0.377 0.000 0.815 157 A HN 0.382 nan 8.150 nan 0.000 0.443 158 A N -0.322 122.437 122.820 -0.102 0.000 1.902 158 A HA 0.094 4.413 4.320 -0.000 0.000 0.217 158 A C 2.380 179.941 177.584 -0.037 0.000 1.181 158 A CA 1.937 53.931 52.037 -0.073 0.000 0.623 158 A CB -1.336 17.628 19.000 -0.060 0.000 0.818 158 A HN 0.708 nan 8.150 nan 0.000 0.443 159 G N -0.524 108.268 108.800 -0.014 0.000 2.408 159 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 159 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 159 G C 1.449 176.379 174.900 0.051 0.000 1.150 159 G CA 1.313 46.430 45.100 0.029 0.000 0.776 159 G HN 0.578 nan 8.290 nan 0.000 0.542 160 E N 1.015 121.249 120.200 0.057 0.000 2.150 160 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 160 E C 2.591 179.217 176.600 0.044 0.000 0.985 160 E CA 1.339 57.791 56.400 0.086 0.000 0.814 160 E CB -0.468 29.287 29.700 0.092 0.000 0.752 160 E HN 0.274 nan 8.360 nan 0.000 0.466 161 A N 0.205 123.023 122.820 -0.004 0.000 1.898 161 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 161 A C 2.475 180.054 177.584 -0.008 0.000 1.181 161 A CA 1.587 53.609 52.037 -0.026 0.000 0.620 161 A CB -1.313 17.631 19.000 -0.094 0.000 0.819 161 A HN 0.406 nan 8.150 nan 0.000 0.442 162 G N -0.532 108.269 108.800 0.002 0.000 2.440 162 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 162 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 162 G C 1.748 176.670 174.900 0.036 0.000 1.154 162 G CA 1.095 46.208 45.100 0.022 0.000 0.767 162 G HN 0.559 nan 8.290 nan 0.000 0.552 163 R N 0.334 120.862 120.500 0.047 0.000 2.081 163 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 163 R C 2.660 178.990 176.300 0.051 0.000 1.131 163 R CA 1.168 57.302 56.100 0.057 0.000 0.960 163 R CB -0.209 30.142 30.300 0.084 0.000 0.856 163 R HN 0.273 nan 8.270 nan 0.000 0.436 164 R N -0.430 120.097 120.500 0.045 0.000 2.237 164 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 164 R C 1.529 177.845 176.300 0.028 0.000 1.080 164 R CA 1.530 57.651 56.100 0.035 0.000 0.995 164 R CB 0.038 30.357 30.300 0.031 0.000 0.875 164 R HN 0.359 nan 8.270 nan 0.000 0.462 165 T N -1.840 112.730 114.554 0.026 0.000 3.188 165 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 165 T C 0.277 174.995 174.700 0.030 0.000 1.077 165 T CA -0.439 61.676 62.100 0.025 0.000 0.967 165 T CB -0.150 68.733 68.868 0.024 0.000 1.006 165 T HN 0.167 nan 8.240 nan 0.000 0.552 166 N N 1.356 120.075 118.700 0.032 0.000 2.725 166 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 166 N C 1.062 176.595 175.510 0.039 0.000 1.103 166 N CA 0.870 53.940 53.050 0.033 0.000 0.707 166 N CB -1.651 36.853 38.487 0.027 0.000 1.043 166 N HN 0.987 nan 8.380 nan 0.000 0.553 167 G N -1.323 107.504 108.800 0.045 0.000 2.155 167 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 167 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 167 G C 1.007 175.942 174.900 0.057 0.000 0.983 167 G CA 1.027 46.160 45.100 0.056 0.000 0.676 167 G HN 0.932 nan 8.290 nan 0.000 0.528 168 A N -0.659 122.190 122.820 0.048 0.000 2.067 168 A HA 0.528 4.848 4.320 -0.000 0.000 0.217 168 A C 1.558 179.176 177.584 0.056 0.000 1.156 168 A CA 1.109 53.173 52.037 0.047 0.000 0.683 168 A CB 0.139 19.162 19.000 0.038 0.000 0.808 168 A HN 1.139 nan 8.150 nan 0.000 0.455 169 V N 0.578 120.530 119.914 0.064 0.000 2.681 169 V HA 0.055 4.175 4.120 -0.000 0.000 0.306 169 V C 1.940 178.090 176.094 0.093 0.000 1.077 169 V CA 0.816 63.166 62.300 0.084 0.000 1.224 169 V CB 0.607 32.475 31.823 0.076 0.000 0.879 169 V HN 0.506 nan 8.190 nan 0.000 0.494 170 G N 5.102 113.963 108.800 0.102 0.000 2.421 170 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 170 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 170 G C 0.744 175.709 174.900 0.108 0.000 1.171 170 G CA 0.781 45.936 45.100 0.092 0.000 0.775 170 G HN 0.658 nan 8.290 nan 0.000 0.543 171 R N -1.189 119.379 120.500 0.114 0.000 2.626 171 R HA 0.604 4.944 4.340 -0.000 0.000 0.274 171 R C -1.870 174.523 176.300 0.155 0.000 1.031 171 R CA -0.731 55.403 56.100 0.057 0.000 0.898 171 R CB 1.303 31.505 30.300 -0.163 0.000 1.222 171 R HN 0.072 nan 8.270 nan 0.000 0.455 172 I N 2.404 123.007 120.570 0.056 0.000 2.509 172 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 172 I C -0.551 175.579 176.117 0.021 0.000 1.020 172 I CA -0.840 60.514 61.300 0.089 0.000 1.088 172 I CB 2.640 40.652 38.000 0.020 0.000 1.267 172 I HN 0.582 nan 8.210 nan 0.000 0.430 173 T N 4.166 118.779 114.554 0.099 0.000 2.770 173 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 173 T C 0.168 174.839 174.700 -0.048 0.000 0.988 173 T CA -0.590 61.528 62.100 0.031 0.000 0.957 173 T CB 1.356 70.299 68.868 0.124 0.000 0.930 173 T HN 0.770 nan 8.240 nan 0.000 0.443 174 G N 3.082 111.831 108.800 -0.085 0.000 2.329 174 G HA2 0.570 4.530 3.960 -0.000 0.000 0.309 174 G HA3 0.570 4.530 3.960 -0.000 0.000 0.309 174 G C -0.467 174.357 174.900 -0.127 0.000 1.110 174 G CA -0.616 44.408 45.100 -0.127 0.000 0.923 174 G HN 0.712 nan 8.290 nan 0.000 0.430 175 L N 2.889 124.063 121.223 -0.081 0.000 2.283 175 L HA 0.249 4.588 4.340 -0.000 0.000 0.281 175 L C 0.096 176.958 176.870 -0.013 0.000 1.033 175 L CA -0.730 54.088 54.840 -0.036 0.000 0.848 175 L CB 1.083 43.154 42.059 0.021 0.000 1.226 175 L HN 0.611 nan 8.230 nan 0.000 0.429 176 D N 2.878 123.219 120.400 -0.098 0.000 2.890 176 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 176 D C -2.276 174.014 176.300 -0.017 0.000 1.207 176 D CA -0.018 53.951 54.000 -0.051 0.000 0.764 176 D CB -0.077 40.755 40.800 0.052 0.000 0.948 176 D HN 0.198 nan 8.370 nan 0.000 0.404 177 P HA 0.103 nan 4.420 nan 0.000 0.259 177 P C -0.493 176.853 177.300 0.076 0.000 1.163 177 P CA 0.361 63.340 63.100 -0.201 0.000 0.760 177 P CB 0.655 32.189 31.700 -0.278 0.000 0.762 178 A N 3.470 126.400 122.820 0.183 0.000 2.462 178 A HA 0.025 4.345 4.320 -0.000 0.000 0.243 178 A C 1.457 179.255 177.584 0.357 0.000 1.076 178 A CA -0.067 52.199 52.037 0.381 0.000 0.773 178 A CB -0.070 19.247 19.000 0.528 0.000 1.010 178 A HN 0.673 nan 8.150 nan 0.000 0.493 179 E N 1.866 122.173 120.200 0.179 0.000 2.057 179 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 179 E C -1.495 175.138 176.600 0.054 0.000 0.969 179 E CA -0.005 56.466 56.400 0.118 0.000 0.812 179 E CB -0.611 29.111 29.700 0.036 0.000 0.777 179 E HN 0.557 nan 8.360 nan 0.000 0.455 180 P HA -0.009 nan 4.420 nan 0.000 0.264 180 P C -0.428 176.907 177.300 0.058 0.000 1.193 180 P CA 0.307 63.240 63.100 -0.279 0.000 0.763 180 P CB 0.498 31.665 31.700 -0.889 0.000 0.810 181 C N 0.922 120.181 119.300 -0.069 0.000 4.741 181 C HA -0.180 4.280 4.460 -0.000 0.000 0.252 181 C C 1.128 175.715 174.990 -0.672 0.000 1.314 181 C CA 0.676 59.519 59.018 -0.291 0.000 1.567 181 C CB -3.123 24.426 27.740 -0.318 0.000 1.662 181 C HN 0.647 nan 8.230 nan 0.000 0.684 182 F N -1.290 118.592 119.950 -0.113 0.000 2.570 182 F HA 0.216 4.742 4.527 -0.000 0.000 0.290 182 F C 1.182 176.927 175.800 -0.090 0.000 0.910 182 F CA 0.478 58.365 58.000 -0.187 0.000 1.119 182 F CB -0.416 38.327 39.000 -0.429 0.000 0.922 182 F HN 0.188 nan 8.300 nan 0.000 0.703 183 Q N 0.868 120.763 119.800 0.158 0.000 2.286 183 Q HA 0.332 4.672 4.340 -0.000 0.000 0.290 183 Q C 1.174 177.205 176.000 0.052 0.000 1.049 183 Q CA 1.373 57.246 55.803 0.117 0.000 0.923 183 Q CB 0.500 29.302 28.738 0.108 0.000 1.183 183 Q HN 0.628 nan 8.270 nan 0.000 0.383 184 G N 2.333 111.161 108.800 0.047 0.000 2.179 184 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.260 184 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.260 184 G C 0.205 175.095 174.900 -0.017 0.000 0.977 184 G CA 0.452 45.560 45.100 0.014 0.000 0.641 184 G HN 0.927 nan 8.290 nan 0.000 0.533 185 T N -0.510 114.026 114.554 -0.030 0.000 2.816 185 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 185 T C -1.886 172.773 174.700 -0.067 0.000 0.993 185 T CA -1.083 60.972 62.100 -0.076 0.000 0.994 185 T CB 1.772 70.566 68.868 -0.123 0.000 1.025 185 T HN 0.098 nan 8.240 nan 0.000 0.529 186 P HA 0.231 nan 4.420 nan 0.000 0.271 186 P C 0.453 177.697 177.300 -0.094 0.000 1.233 186 P CA -0.346 62.691 63.100 -0.105 0.000 0.789 186 P CB 0.329 31.938 31.700 -0.151 0.000 0.951 187 E N 0.251 120.412 120.200 -0.065 0.000 2.209 187 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 187 E C 1.610 178.178 176.600 -0.053 0.000 0.993 187 E CA 0.682 57.061 56.400 -0.035 0.000 0.819 187 E CB -0.560 29.127 29.700 -0.020 0.000 0.745 187 E HN 0.281 nan 8.360 nan 0.000 0.477 188 L N 0.005 121.147 121.223 -0.135 0.000 2.042 188 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 188 L C 1.977 178.695 176.870 -0.254 0.000 1.076 188 L CA 1.539 56.252 54.840 -0.213 0.000 0.749 188 L CB -0.137 41.685 42.059 -0.396 0.000 0.893 188 L HN 0.020 nan 8.230 nan 0.000 0.432 189 V N -0.048 119.692 119.914 -0.290 0.000 3.052 189 V HA 0.028 4.147 4.120 -0.000 0.000 0.254 189 V C 1.356 177.528 176.094 0.129 0.000 1.100 189 V CA 1.025 63.232 62.300 -0.156 0.000 1.112 189 V CB -0.549 31.111 31.823 -0.271 0.000 0.738 189 V HN 0.561 nan 8.190 nan 0.000 0.469 190 R N -0.520 120.047 120.500 0.110 0.000 2.960 190 R HA 0.640 4.980 4.340 -0.000 0.000 0.249 190 R C -0.764 175.650 176.300 0.190 0.000 1.192 190 R CA -1.003 55.221 56.100 0.207 0.000 1.035 190 R CB 1.056 31.473 30.300 0.196 0.000 1.234 190 R HN 0.021 nan 8.270 nan 0.000 0.493 191 L N 1.502 122.892 121.223 0.280 0.000 2.416 191 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 191 L C -1.112 175.806 176.870 0.080 0.000 1.161 191 L CA 0.972 55.885 54.840 0.121 0.000 0.845 191 L CB 0.330 42.398 42.059 0.016 0.000 1.119 191 L HN 0.923 nan 8.230 nan 0.000 0.464 192 D N 2.603 123.024 120.400 0.035 0.000 2.653 192 D HA 0.416 5.056 4.640 -0.000 0.000 0.258 192 D C -2.610 173.674 176.300 -0.027 0.000 1.252 192 D CA -1.227 52.779 54.000 0.010 0.000 0.777 192 D CB 1.332 42.142 40.800 0.017 0.000 1.339 192 D HN 0.190 nan 8.370 nan 0.000 0.422 193 P HA -0.127 nan 4.420 nan 0.000 0.221 193 P C 1.117 178.396 177.300 -0.034 0.000 1.145 193 P CA 1.367 64.360 63.100 -0.179 0.000 0.795 193 P CB -0.011 31.412 31.700 -0.462 0.000 0.775 194 S N -1.850 113.851 115.700 0.002 0.000 2.555 194 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 194 S C 1.417 176.051 174.600 0.057 0.000 0.978 194 S CA 0.683 58.910 58.200 0.045 0.000 0.934 194 S CB -0.893 62.326 63.200 0.031 0.000 0.766 194 S HN 0.059 nan 8.310 nan 0.000 0.533 195 D N 1.957 122.386 120.400 0.048 0.000 2.312 195 D HA 0.383 5.023 4.640 -0.000 0.000 0.211 195 D C 0.783 177.121 176.300 0.063 0.000 0.964 195 D CA 0.946 54.976 54.000 0.050 0.000 0.877 195 D CB 0.322 41.146 40.800 0.039 0.000 0.924 195 D HN 0.625 nan 8.370 nan 0.000 0.515 196 A N -0.622 122.252 122.820 0.090 0.000 2.588 196 A HA 0.341 4.661 4.320 -0.000 0.000 0.290 196 A C 0.417 178.093 177.584 0.154 0.000 1.136 196 A CA -0.512 51.587 52.037 0.103 0.000 0.681 196 A CB 0.753 19.806 19.000 0.089 0.000 1.282 196 A HN -0.165 nan 8.150 nan 0.000 0.421 197 Q N -0.889 118.994 119.800 0.138 0.000 2.170 197 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 197 Q C -0.449 175.666 176.000 0.192 0.000 0.976 197 Q CA 1.644 57.531 55.803 0.139 0.000 0.858 197 Q CB 0.088 28.881 28.738 0.092 0.000 0.907 197 Q HN 0.551 nan 8.270 nan 0.000 0.433 198 F N -0.180 119.793 119.950 0.039 0.000 2.574 198 F HA 0.471 4.998 4.527 0.000 0.000 0.313 198 F C -1.680 174.230 175.800 0.183 0.000 1.130 198 F CA -1.658 56.356 58.000 0.024 0.000 0.936 198 F CB 1.522 40.487 39.000 -0.058 0.000 1.219 198 F HN -0.412 nan 8.300 nan 0.000 0.445 199 V N 6.042 125.845 119.914 -0.185 0.000 2.577 199 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 199 V C -1.367 174.442 176.094 -0.476 0.000 1.042 199 V CA -0.702 61.420 62.300 -0.297 0.000 0.872 199 V CB 1.951 33.748 31.823 -0.043 0.000 0.998 199 V HN 0.712 nan 8.190 nan 0.000 0.423 200 D N 4.218 124.326 120.400 -0.487 0.000 2.498 200 D HA 0.645 5.285 4.640 -0.000 0.000 0.247 200 D C -0.965 175.314 176.300 -0.035 0.000 1.070 200 D CA -0.514 53.384 54.000 -0.170 0.000 0.842 200 D CB 2.576 43.336 40.800 -0.067 0.000 1.361 200 D HN 0.215 nan 8.370 nan 0.000 0.484 201 V N 1.616 121.554 119.914 0.039 0.000 2.680 201 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 201 V C -0.023 176.034 176.094 -0.062 0.000 1.052 201 V CA -0.833 61.412 62.300 -0.092 0.000 0.908 201 V CB 1.999 33.698 31.823 -0.206 0.000 1.001 201 V HN 0.544 nan 8.190 nan 0.000 0.431 202 I N 3.716 124.176 120.570 -0.183 0.000 2.418 202 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 202 I C -0.650 175.309 176.117 -0.263 0.000 1.008 202 I CA -0.484 60.741 61.300 -0.126 0.000 1.104 202 I CB 1.299 39.254 38.000 -0.075 0.000 1.264 202 I HN 0.574 nan 8.210 nan 0.000 0.438 203 H N 5.036 123.983 119.070 -0.206 0.000 2.556 203 H HA 0.289 4.845 4.556 -0.000 0.000 0.310 203 H C 0.392 175.698 175.328 -0.037 0.000 1.057 203 H CA -0.062 55.873 56.048 -0.188 0.000 1.264 203 H CB 1.576 31.024 29.762 -0.525 0.000 1.404 203 H HN 0.679 nan 8.280 nan 0.000 0.462 204 T N -1.185 113.437 114.554 0.113 0.000 3.087 204 T HA 0.019 4.369 4.350 -0.000 0.000 0.283 204 T C 0.386 175.164 174.700 0.130 0.000 0.956 204 T CA -0.276 61.885 62.100 0.102 0.000 0.894 204 T CB 0.385 69.239 68.868 -0.023 0.000 1.160 204 T HN 0.344 nan 8.240 nan 0.000 0.532 205 D N 1.251 121.765 120.400 0.190 0.000 3.100 205 D HA 0.246 4.886 4.640 -0.000 0.000 0.350 205 D C 0.909 177.345 176.300 0.227 0.000 1.310 205 D CA -0.392 53.734 54.000 0.210 0.000 0.741 205 D CB 0.006 40.970 40.800 0.274 0.000 1.248 205 D HN 0.561 nan 8.370 nan 0.000 0.527 206 I N -2.162 118.538 120.570 0.218 0.000 3.564 206 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 206 I C 0.865 177.083 176.117 0.168 0.000 1.289 206 I CA -0.420 61.011 61.300 0.219 0.000 1.325 206 I CB 0.041 38.197 38.000 0.261 0.000 1.039 206 I HN 0.028 nan 8.210 nan 0.000 0.474 207 A N 3.138 126.044 122.820 0.143 0.000 2.425 207 A HA 0.381 4.701 4.320 -0.000 0.000 0.242 207 A C -2.115 175.530 177.584 0.103 0.000 1.077 207 A CA -1.014 51.087 52.037 0.107 0.000 0.781 207 A CB -0.673 18.379 19.000 0.087 0.000 1.020 207 A HN 0.225 nan 8.150 nan 0.000 0.494 208 P HA -0.041 nan 4.420 nan 0.000 0.267 208 P C 0.365 177.705 177.300 0.066 0.000 1.200 208 P CA 0.123 63.265 63.100 0.071 0.000 0.772 208 P CB 0.323 32.047 31.700 0.041 0.000 0.855 209 F N 2.963 122.864 119.950 -0.082 0.000 2.113 209 F HA -0.011 4.516 4.527 -0.000 0.000 0.297 209 F C 1.043 176.775 175.800 -0.115 0.000 1.103 209 F CA 1.283 59.188 58.000 -0.158 0.000 1.248 209 F CB 0.182 38.999 39.000 -0.304 0.000 0.999 209 F HN 0.103 nan 8.300 nan 0.000 0.475 210 I N 3.006 123.543 120.570 -0.056 0.000 2.312 210 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 210 I C -1.833 174.244 176.117 -0.067 0.000 1.008 210 I CA -1.900 59.332 61.300 -0.113 0.000 1.226 210 I CB 0.819 38.799 38.000 -0.033 0.000 1.371 210 I HN 0.060 nan 8.210 nan 0.000 0.468 211 P HA 0.216 nan 4.420 nan 0.000 0.282 211 P C 0.204 177.422 177.300 -0.137 0.000 1.373 211 P CA 0.113 63.137 63.100 -0.127 0.000 1.001 211 P CB 0.532 32.185 31.700 -0.078 0.000 1.489 212 N N 0.532 119.170 118.700 -0.103 0.000 2.463 212 N HA 0.060 4.799 4.740 -0.000 0.000 0.181 212 N C 0.533 176.004 175.510 -0.065 0.000 1.078 212 N CA 0.192 53.208 53.050 -0.057 0.000 0.902 212 N CB -0.629 37.858 38.487 -0.001 0.000 0.970 212 N HN -0.123 nan 8.380 nan 0.000 0.451 213 L N -0.905 120.195 121.223 -0.205 0.000 3.865 213 L HA -0.148 4.192 4.340 -0.000 0.000 0.408 213 L C 0.548 177.542 176.870 0.208 0.000 1.209 213 L CA 0.724 55.434 54.840 -0.216 0.000 0.940 213 L CB -2.198 39.818 42.059 -0.071 0.000 1.971 213 L HN 0.215 nan 8.230 nan 0.000 0.899 214 G N -1.440 107.476 108.800 0.194 0.000 2.351 214 G HA2 0.337 4.297 3.960 -0.000 0.000 0.287 214 G HA3 0.337 4.297 3.960 -0.000 0.000 0.287 214 G C 0.498 175.600 174.900 0.337 0.000 1.159 214 G CA -0.481 44.782 45.100 0.271 0.000 0.929 214 G HN 0.169 nan 8.290 nan 0.000 0.435 215 F N 2.383 122.455 119.950 0.203 0.000 2.604 215 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 215 F C 1.857 177.645 175.800 -0.021 0.000 1.131 215 F CA 0.711 58.684 58.000 -0.045 0.000 1.457 215 F CB 0.415 39.139 39.000 -0.459 0.000 1.095 215 F HN 0.479 nan 8.300 nan 0.000 0.574 216 G N 0.147 109.116 108.800 0.282 0.000 2.389 216 G HA2 0.436 4.395 3.960 -0.000 0.000 0.317 216 G HA3 0.436 4.395 3.960 -0.000 0.000 0.317 216 G C -0.427 174.614 174.900 0.235 0.000 1.137 216 G CA -0.739 44.530 45.100 0.282 0.000 0.870 216 G HN -0.049 nan 8.290 nan 0.000 0.496 217 M N 1.279 121.022 119.600 0.238 0.000 2.249 217 M HA 0.058 4.537 4.480 -0.000 0.000 0.340 217 M C 1.685 178.167 176.300 0.303 0.000 1.166 217 M CA -0.044 55.403 55.300 0.244 0.000 1.115 217 M CB 1.218 33.969 32.600 0.252 0.000 1.606 217 M HN 0.665 nan 8.290 nan 0.000 0.448 218 S N 0.516 116.349 115.700 0.222 0.000 2.470 218 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 218 S C 0.745 175.438 174.600 0.156 0.000 1.024 218 S CA -0.216 58.097 58.200 0.189 0.000 0.931 218 S CB -0.089 63.196 63.200 0.141 0.000 0.791 218 S HN 0.793 nan 8.310 nan 0.000 0.513 219 Q N 1.841 121.744 119.800 0.172 0.000 2.315 219 Q HA 0.098 4.438 4.340 -0.000 0.000 0.289 219 Q C -0.637 175.497 176.000 0.223 0.000 1.044 219 Q CA 0.315 56.213 55.803 0.158 0.000 0.920 219 Q CB 0.311 29.134 28.738 0.140 0.000 1.214 219 Q HN 0.194 nan 8.270 nan 0.000 0.392 220 T N 2.491 117.152 114.554 0.178 0.000 2.916 220 T HA 0.332 4.681 4.350 -0.000 0.000 0.303 220 T C 0.089 174.884 174.700 0.159 0.000 1.025 220 T CA 0.671 62.890 62.100 0.200 0.000 1.142 220 T CB 0.542 69.495 68.868 0.142 0.000 0.947 220 T HN 0.712 nan 8.240 nan 0.000 0.544 221 A N 2.943 125.848 122.820 0.141 0.000 2.704 221 A HA 0.614 4.934 4.320 -0.000 0.000 0.260 221 A C 0.652 178.235 177.584 -0.002 0.000 1.144 221 A CA 0.140 52.214 52.037 0.062 0.000 0.985 221 A CB 0.338 19.372 19.000 0.058 0.000 1.256 221 A HN 0.892 nan 8.150 nan 0.000 0.598 222 G N -2.157 106.644 108.800 0.001 0.000 3.105 222 G HA2 0.456 4.416 3.960 -0.000 0.000 0.277 222 G HA3 0.456 4.416 3.960 -0.000 0.000 0.277 222 G C 0.157 175.030 174.900 -0.045 0.000 1.375 222 G CA -0.227 44.848 45.100 -0.042 0.000 0.962 222 G HN 0.127 nan 8.290 nan 0.000 0.541 223 H N -0.999 118.141 119.070 0.116 0.000 2.403 223 H HA 0.157 4.713 4.556 -0.000 0.000 0.298 223 H C 0.321 175.778 175.328 0.214 0.000 1.059 223 H CA 0.979 57.151 56.048 0.207 0.000 1.363 223 H CB 0.283 30.261 29.762 0.360 0.000 1.410 223 H HN -0.046 nan 8.280 nan 0.000 0.528 224 L N 1.742 123.146 121.223 0.302 0.000 2.356 224 L HA 0.304 4.644 4.340 -0.000 0.000 0.277 224 L C -0.997 175.869 176.870 -0.007 0.000 0.996 224 L CA -0.573 54.349 54.840 0.136 0.000 0.822 224 L CB 2.213 44.297 42.059 0.041 0.000 1.256 224 L HN -0.068 nan 8.230 nan 0.000 0.413 225 D N 2.808 123.186 120.400 -0.038 0.000 2.425 225 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 225 D C -1.045 175.192 176.300 -0.106 0.000 1.080 225 D CA -0.089 53.916 54.000 0.009 0.000 0.836 225 D CB 1.526 42.430 40.800 0.173 0.000 1.125 225 D HN 0.104 nan 8.370 nan 0.000 0.525 226 F N 1.810 121.728 119.950 -0.053 0.000 2.420 226 F HA 0.466 4.993 4.527 -0.001 0.000 0.342 226 F C -0.057 175.548 175.800 -0.324 0.000 1.113 226 F CA -0.837 57.117 58.000 -0.076 0.000 1.059 226 F CB 0.832 39.802 39.000 -0.050 0.000 1.128 226 F HN 0.286 nan 8.300 nan 0.000 0.475 227 F N 4.117 124.085 119.950 0.030 0.000 2.449 227 F HA 0.315 4.842 4.527 -0.001 0.000 0.329 227 F C -2.299 173.534 175.800 0.054 0.000 1.245 227 F CA -2.721 55.285 58.000 0.010 0.000 1.193 227 F CB 0.198 39.111 39.000 -0.144 0.000 1.425 227 F HN 0.152 nan 8.300 nan 0.000 0.544 228 P HA 0.008 nan 4.420 nan 0.000 0.268 228 P C 0.024 177.388 177.300 0.107 0.000 1.204 228 P CA 0.336 63.509 63.100 0.122 0.000 0.768 228 P CB 0.706 32.405 31.700 -0.001 0.000 0.842 229 N N 2.030 120.790 118.700 0.100 0.000 2.708 229 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 229 N C 1.052 176.310 175.510 -0.420 0.000 1.123 229 N CA 1.723 54.787 53.050 0.023 0.000 0.739 229 N CB -1.917 36.639 38.487 0.114 0.000 1.113 229 N HN 0.882 nan 8.380 nan 0.000 0.561 230 G N -1.623 106.784 108.800 -0.655 0.000 2.213 230 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.236 230 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.236 230 G C 1.086 175.975 174.900 -0.018 0.000 0.991 230 G CA 1.007 45.661 45.100 -0.743 0.000 0.629 230 G HN 1.546 nan 8.290 nan 0.000 0.517 231 G N -0.390 108.474 108.800 0.107 0.000 2.234 231 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 231 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 231 G C 1.118 176.123 174.900 0.175 0.000 0.987 231 G CA 1.673 46.913 45.100 0.234 0.000 0.625 231 G HN 1.004 nan 8.290 nan 0.000 0.532 232 K N -0.123 120.343 120.400 0.109 0.000 2.240 232 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 232 K C 0.611 177.265 176.600 0.090 0.000 1.053 232 K CA 0.551 56.902 56.287 0.107 0.000 0.973 232 K CB 0.548 33.101 32.500 0.088 0.000 0.924 232 K HN 0.379 nan 8.250 nan 0.000 0.477 233 E N 1.100 121.346 120.200 0.076 0.000 2.216 233 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 233 E C -0.997 175.655 176.600 0.087 0.000 0.880 233 E CA -0.422 56.023 56.400 0.075 0.000 0.765 233 E CB 1.446 31.190 29.700 0.074 0.000 1.174 233 E HN -0.037 nan 8.360 nan 0.000 0.417 234 M N 4.252 123.905 119.600 0.087 0.000 2.233 234 M HA 0.316 4.795 4.480 -0.000 0.000 0.355 234 M C -2.261 174.117 176.300 0.130 0.000 1.191 234 M CA -3.045 52.329 55.300 0.124 0.000 1.101 234 M CB 0.173 32.833 32.600 0.100 0.000 1.592 234 M HN 0.230 nan 8.290 nan 0.000 0.461 235 P HA 0.117 nan 4.420 nan 0.000 0.266 235 P C 0.788 178.187 177.300 0.164 0.000 1.195 235 P CA 0.685 63.880 63.100 0.159 0.000 0.768 235 P CB 0.491 32.299 31.700 0.180 0.000 0.838 236 G N 1.008 109.881 108.800 0.122 0.000 2.176 236 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.253 236 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.253 236 G C 0.052 174.995 174.900 0.071 0.000 0.979 236 G CA 0.034 45.198 45.100 0.106 0.000 0.641 236 G HN 0.719 nan 8.290 nan 0.000 0.530 237 c N 0.544 119.177 118.600 0.055 0.000 2.529 237 c HA 0.801 5.371 4.570 -0.000 0.000 0.329 237 c C 0.375 174.469 174.090 0.007 0.000 1.194 237 c CA -1.002 55.337 56.329 0.016 0.000 1.779 237 c CB 1.697 44.204 42.510 -0.004 0.000 2.322 237 c HN 0.592 nan 8.230 nan 0.000 0.500 238 Q N 1.191 120.980 119.800 -0.018 0.000 2.260 238 Q HA 0.506 4.846 4.340 -0.000 0.000 0.238 238 Q C -0.273 175.709 176.000 -0.030 0.000 0.948 238 Q CA -0.020 55.770 55.803 -0.021 0.000 0.895 238 Q CB 0.526 29.244 28.738 -0.034 0.000 1.218 238 Q HN 0.553 nan 8.270 nan 0.000 0.470 239 K N 0.844 121.233 120.400 -0.018 0.000 2.221 239 K HA 0.402 4.722 4.320 -0.000 0.000 0.243 239 K C -0.809 175.780 176.600 -0.019 0.000 0.968 239 K CA -0.763 55.517 56.287 -0.012 0.000 0.846 239 K CB 1.044 33.549 32.500 0.009 0.000 1.141 239 K HN 0.567 nan 8.250 nan 0.000 0.434 240 N N 1.571 120.266 118.700 -0.009 0.000 2.473 240 N HA 0.167 4.907 4.740 -0.000 0.000 0.291 240 N C -0.475 175.041 175.510 0.009 0.000 1.083 240 N CA -0.407 52.647 53.050 0.007 0.000 0.951 240 N CB 1.729 40.247 38.487 0.052 0.000 1.164 240 N HN 0.389 nan 8.380 nan 0.000 0.480 241 V N 0.141 120.060 119.914 0.008 0.000 2.775 241 V HA 0.301 4.420 4.120 -0.000 0.000 0.299 241 V C 0.290 176.374 176.094 -0.016 0.000 1.062 241 V CA -0.779 61.520 62.300 -0.001 0.000 1.063 241 V CB 0.459 32.284 31.823 0.002 0.000 0.994 241 V HN 0.274 nan 8.190 nan 0.000 0.483 242 L N 3.320 124.531 121.223 -0.021 0.000 2.397 242 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 242 L C 0.440 177.282 176.870 -0.047 0.000 1.148 242 L CA 0.548 55.366 54.840 -0.037 0.000 0.825 242 L CB 0.467 42.510 42.059 -0.025 0.000 1.117 242 L HN 0.998 nan 8.230 nan 0.000 0.456 243 S N 0.705 116.360 115.700 -0.074 0.000 2.706 243 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 243 S C 0.491 175.039 174.600 -0.087 0.000 1.163 243 S CA -0.455 57.699 58.200 -0.077 0.000 1.042 243 S CB 1.132 64.275 63.200 -0.096 0.000 1.079 243 S HN 0.619 nan 8.310 nan 0.000 0.474 244 Q N 2.378 122.144 119.800 -0.057 0.000 2.291 244 Q HA 0.310 4.649 4.340 -0.000 0.000 0.205 244 Q C 0.437 176.406 176.000 -0.051 0.000 0.970 244 Q CA 1.088 56.861 55.803 -0.049 0.000 0.876 244 Q CB 0.127 28.847 28.738 -0.030 0.000 0.935 244 Q HN 0.744 nan 8.270 nan 0.000 0.455 245 I N -0.079 120.459 120.570 -0.054 0.000 2.656 245 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 245 I C -1.438 174.644 176.117 -0.059 0.000 1.144 245 I CA -1.289 59.986 61.300 -0.042 0.000 1.038 245 I CB 1.820 39.808 38.000 -0.020 0.000 1.244 245 I HN -0.146 nan 8.210 nan 0.000 0.420 246 V N 2.248 122.128 119.914 -0.057 0.000 3.078 246 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 246 V C -1.239 174.857 176.094 0.004 0.000 1.138 246 V CA -0.652 61.603 62.300 -0.074 0.000 1.007 246 V CB 1.877 33.560 31.823 -0.233 0.000 1.045 246 V HN 0.767 nan 8.190 nan 0.000 0.432 247 D N 1.549 121.965 120.400 0.027 0.000 2.499 247 D HA 0.358 4.997 4.640 -0.000 0.000 0.225 247 D C 0.755 177.122 176.300 0.112 0.000 1.124 247 D CA -0.180 53.860 54.000 0.067 0.000 0.938 247 D CB 0.837 41.673 40.800 0.061 0.000 1.014 247 D HN 0.671 nan 8.370 nan 0.000 0.517 248 I N 2.040 122.690 120.570 0.134 0.000 2.315 248 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 248 I C 0.973 177.205 176.117 0.193 0.000 1.117 248 I CA 1.057 62.442 61.300 0.142 0.000 1.404 248 I CB 0.365 38.361 38.000 -0.006 0.000 1.071 248 I HN 0.242 nan 8.210 nan 0.000 0.419 249 D N 0.635 121.151 120.400 0.194 0.000 2.144 249 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 249 D C 2.071 178.513 176.300 0.237 0.000 0.984 249 D CA 1.411 55.560 54.000 0.247 0.000 0.834 249 D CB -0.564 40.345 40.800 0.182 0.000 0.955 249 D HN 0.504 nan 8.370 nan 0.000 0.465 250 G N 0.672 109.576 108.800 0.173 0.000 2.402 250 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 250 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 250 G C 1.794 176.797 174.900 0.171 0.000 1.162 250 G CA 0.186 45.377 45.100 0.151 0.000 0.777 250 G HN 0.239 nan 8.290 nan 0.000 0.539 251 I N -0.664 120.007 120.570 0.168 0.000 2.099 251 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 251 I C 2.590 178.814 176.117 0.179 0.000 1.066 251 I CA 1.355 62.728 61.300 0.122 0.000 1.324 251 I CB -0.272 37.744 38.000 0.026 0.000 1.037 251 I HN 0.368 nan 8.210 nan 0.000 0.401 252 W N 1.838 123.207 121.300 0.115 0.000 2.363 252 W HA -0.209 4.451 4.660 -0.000 0.000 0.296 252 W C 1.977 178.669 176.519 0.288 0.000 1.212 252 W CA 1.319 58.803 57.345 0.232 0.000 1.260 252 W CB -0.092 29.568 29.460 0.332 0.000 1.131 252 W HN 0.291 nan 8.180 nan 0.000 0.530 253 Q N -0.546 119.404 119.800 0.250 0.000 2.403 253 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 253 Q C 1.441 177.488 176.000 0.077 0.000 0.932 253 Q CA 0.619 56.495 55.803 0.122 0.000 0.945 253 Q CB -0.196 28.646 28.738 0.174 0.000 1.045 253 Q HN 0.381 nan 8.270 nan 0.000 0.511 254 G N 1.145 110.027 108.800 0.137 0.000 2.153 254 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.252 254 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.252 254 G C 0.826 175.791 174.900 0.107 0.000 0.994 254 G CA 0.919 46.100 45.100 0.134 0.000 0.698 254 G HN 0.490 nan 8.290 nan 0.000 0.521 255 T N -3.250 111.369 114.554 0.108 0.000 3.015 255 T HA 0.457 4.807 4.350 -0.000 0.000 0.250 255 T C 1.194 175.951 174.700 0.095 0.000 1.057 255 T CA 0.874 63.026 62.100 0.087 0.000 1.066 255 T CB 0.569 69.484 68.868 0.078 0.000 0.959 255 T HN 0.446 nan 8.240 nan 0.000 0.488 256 R N 2.104 122.674 120.500 0.117 0.000 2.549 256 R HA 0.454 4.793 4.340 -0.000 0.000 0.267 256 R C -1.368 175.020 176.300 0.146 0.000 1.045 256 R CA -0.804 55.366 56.100 0.116 0.000 1.115 256 R CB 0.200 30.569 30.300 0.115 0.000 1.121 256 R HN 0.134 nan 8.270 nan 0.000 0.543 257 D N 1.895 122.377 120.400 0.136 0.000 2.225 257 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 257 D C -0.897 175.543 176.300 0.234 0.000 1.096 257 D CA 0.244 54.333 54.000 0.148 0.000 0.863 257 D CB 0.680 41.537 40.800 0.095 0.000 1.156 257 D HN 0.307 nan 8.370 nan 0.000 0.450 258 F N 0.951 120.927 119.950 0.044 0.000 2.623 258 F HA 0.488 5.015 4.527 -0.000 0.000 0.323 258 F C -1.558 174.258 175.800 0.026 0.000 1.158 258 F CA -1.170 56.847 58.000 0.029 0.000 1.030 258 F CB 1.245 40.260 39.000 0.026 0.000 1.280 258 F HN 0.363 nan 8.300 nan 0.000 0.474 259 A N 4.311 126.835 122.820 -0.494 0.000 2.350 259 A HA 0.626 4.946 4.320 -0.000 0.000 0.293 259 A C 0.570 177.563 177.584 -0.986 0.000 1.231 259 A CA 0.199 51.937 52.037 -0.497 0.000 0.883 259 A CB 0.013 18.857 19.000 -0.260 0.000 1.133 259 A HN 1.463 nan 8.150 nan 0.000 0.533 260 A N 1.971 124.359 122.820 -0.721 0.000 2.307 260 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 260 A C 1.771 179.220 177.584 -0.225 0.000 1.228 260 A CA 0.738 52.429 52.037 -0.576 0.000 0.857 260 A CB -0.893 18.065 19.000 -0.070 0.000 0.897 260 A HN 0.970 nan 8.150 nan 0.000 0.495 261 c N 0.207 118.682 118.600 -0.209 0.000 2.398 261 c HA -0.220 4.350 4.570 -0.000 0.000 0.276 261 c C 2.469 176.468 174.090 -0.151 0.000 1.222 261 c CA 1.920 58.161 56.329 -0.147 0.000 1.746 261 c CB -1.573 40.873 42.510 -0.106 0.000 2.039 261 c HN 0.782 nan 8.230 nan 0.000 0.470 262 N N -1.065 117.575 118.700 -0.100 0.000 2.043 262 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 262 N C 1.754 177.250 175.510 -0.022 0.000 1.037 262 N CA 1.856 54.879 53.050 -0.046 0.000 0.851 262 N CB -0.427 38.078 38.487 0.029 0.000 1.027 262 N HN 0.671 nan 8.380 nan 0.000 0.422 263 H N 0.932 119.974 119.070 -0.046 0.000 2.387 263 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 263 H C 1.723 177.016 175.328 -0.058 0.000 1.099 263 H CA 1.285 57.348 56.048 0.025 0.000 1.315 263 H CB -0.157 29.677 29.762 0.120 0.000 1.380 263 H HN 0.164 nan 8.280 nan 0.000 0.513 264 L N -0.596 120.447 121.223 -0.301 0.000 2.395 264 L HA -0.018 4.321 4.340 -0.000 0.000 0.218 264 L C 2.371 178.553 176.870 -1.147 0.000 1.130 264 L CA 0.271 54.627 54.840 -0.808 0.000 0.826 264 L CB -0.257 41.453 42.059 -0.582 0.000 0.941 264 L HN 0.139 nan 8.230 nan 0.000 0.451 265 R N 0.733 120.758 120.500 -0.792 0.000 2.127 265 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 265 R C 2.580 178.110 176.300 -1.282 0.000 1.134 265 R CA 1.583 57.034 56.100 -1.082 0.000 0.975 265 R CB -0.806 28.906 30.300 -0.978 0.000 0.865 265 R HN 0.534 nan 8.270 nan 0.000 0.447 266 S N 0.764 115.973 115.700 -0.818 0.000 2.365 266 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 266 S C 2.025 176.328 174.600 -0.495 0.000 1.039 266 S CA 1.630 59.520 58.200 -0.517 0.000 1.033 266 S CB -0.828 62.222 63.200 -0.250 0.000 0.887 266 S HN 0.565 nan 8.310 nan 0.000 0.447 267 Y N 1.043 120.933 120.300 -0.682 0.000 2.519 267 Y HA 0.508 5.058 4.550 -0.000 0.000 0.287 267 Y C 1.937 177.583 175.900 -0.424 0.000 1.128 267 Y CA -0.095 57.636 58.100 -0.617 0.000 1.282 267 Y CB -0.551 37.203 38.460 -1.177 0.000 1.027 267 Y HN 0.056 nan 8.280 nan 0.000 0.551 268 K N -0.071 119.994 120.400 -0.558 0.000 2.097 268 K HA -0.086 4.233 4.320 -0.000 0.000 0.205 268 K C 1.513 177.983 176.600 -0.216 0.000 1.050 268 K CA 1.563 57.657 56.287 -0.321 0.000 0.938 268 K CB -0.394 31.790 32.500 -0.527 0.000 0.718 268 K HN 0.271 nan 8.250 nan 0.000 0.442 269 Y N -1.055 118.949 120.300 -0.494 0.000 2.200 269 Y HA -0.169 4.380 4.550 -0.000 0.000 0.290 269 Y C 2.172 177.784 175.900 -0.480 0.000 1.137 269 Y CA 0.433 58.201 58.100 -0.553 0.000 1.163 269 Y CB -0.987 37.106 38.460 -0.611 0.000 0.988 269 Y HN 0.105 nan 8.280 nan 0.000 0.518 270 Y N 0.982 121.138 120.300 -0.240 0.000 2.145 270 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 270 Y C 2.447 178.276 175.900 -0.119 0.000 1.145 270 Y CA 2.208 60.186 58.100 -0.203 0.000 1.148 270 Y CB -0.622 37.766 38.460 -0.119 0.000 0.981 270 Y HN 0.075 nan 8.280 nan 0.000 0.507 271 T N 0.039 114.696 114.554 0.171 0.000 2.699 271 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 271 T C 1.321 176.068 174.700 0.079 0.000 1.036 271 T CA 1.801 63.984 62.100 0.139 0.000 1.147 271 T CB -0.368 68.603 68.868 0.171 0.000 0.862 271 T HN 0.329 nan 8.240 nan 0.000 0.446 272 D N 0.783 121.261 120.400 0.131 0.000 2.224 272 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 272 D C 2.438 178.867 176.300 0.215 0.000 0.965 272 D CA 1.040 55.181 54.000 0.234 0.000 0.852 272 D CB -0.378 40.715 40.800 0.489 0.000 0.947 272 D HN 0.496 nan 8.370 nan 0.000 0.494 273 S N 0.174 115.831 115.700 -0.072 0.000 2.399 273 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 273 S C 2.169 176.825 174.600 0.093 0.000 1.022 273 S CA 0.492 58.671 58.200 -0.035 0.000 0.983 273 S CB -0.604 62.295 63.200 -0.502 0.000 0.803 273 S HN 0.262 nan 8.310 nan 0.000 0.480 274 I N 1.278 121.789 120.570 -0.099 0.000 2.194 274 I HA -0.156 4.013 4.170 -0.000 0.000 0.246 274 I C 1.984 178.173 176.117 0.120 0.000 1.093 274 I CA 1.435 62.635 61.300 -0.167 0.000 1.355 274 I CB -0.340 37.453 38.000 -0.345 0.000 1.046 274 I HN 0.314 nan 8.210 nan 0.000 0.413 275 L N -0.140 121.156 121.223 0.121 0.000 2.607 275 L HA 0.141 4.480 4.340 -0.000 0.000 0.228 275 L C 0.136 177.109 176.870 0.172 0.000 1.123 275 L CA 0.253 55.175 54.840 0.137 0.000 0.890 275 L CB -0.223 41.899 42.059 0.105 0.000 1.103 275 L HN 0.238 nan 8.230 nan 0.000 0.468 276 N N 0.460 119.293 118.700 0.222 0.000 2.790 276 N HA 0.196 4.936 4.740 -0.000 0.000 0.256 276 N C -2.121 173.489 175.510 0.166 0.000 1.409 276 N CA -0.904 52.265 53.050 0.198 0.000 0.799 276 N CB 1.553 40.146 38.487 0.177 0.000 1.170 276 N HN -0.120 nan 8.380 nan 0.000 0.507 277 P HA -0.091 nan 4.420 nan 0.000 0.225 277 P C 0.352 177.600 177.300 -0.087 0.000 1.148 277 P CA 1.354 64.310 63.100 -0.239 0.000 0.779 277 P CB 0.230 31.618 31.700 -0.520 0.000 0.780 278 D N -3.053 117.369 120.400 0.037 0.000 2.535 278 D HA 0.134 4.774 4.640 -0.000 0.000 0.229 278 D C 1.436 177.681 176.300 -0.092 0.000 1.238 278 D CA -0.236 53.794 54.000 0.051 0.000 0.824 278 D CB -1.006 39.892 40.800 0.162 0.000 1.045 278 D HN 0.003 nan 8.370 nan 0.000 0.500 279 G N -0.477 108.137 108.800 -0.309 0.000 3.088 279 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 279 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 279 G C -0.226 173.926 174.900 -1.247 0.000 1.173 279 G CA -0.218 44.209 45.100 -1.123 0.000 0.779 279 G HN 0.199 nan 8.290 nan 0.000 0.540 280 F N 0.891 120.629 119.950 -0.353 0.000 2.541 280 F HA 0.514 5.041 4.527 -0.000 0.000 0.368 280 F C 0.710 176.360 175.800 -0.251 0.000 1.530 280 F CA -1.599 56.224 58.000 -0.295 0.000 1.102 280 F CB 0.515 39.342 39.000 -0.289 0.000 1.382 280 F HN 0.099 nan 8.300 nan 0.000 0.541 281 A N 0.870 123.596 122.820 -0.156 0.000 2.491 281 A HA 0.529 4.849 4.320 -0.000 0.000 0.261 281 A C 0.838 178.256 177.584 -0.277 0.000 1.101 281 A CA 0.410 52.297 52.037 -0.250 0.000 0.772 281 A CB -0.195 18.605 19.000 -0.334 0.000 1.043 281 A HN 0.548 nan 8.150 nan 0.000 0.501 282 G N 1.350 110.012 108.800 -0.230 0.000 2.348 282 G HA2 0.556 4.516 3.960 -0.000 0.000 0.312 282 G HA3 0.556 4.516 3.960 -0.000 0.000 0.312 282 G C -0.742 174.105 174.900 -0.088 0.000 1.126 282 G CA -0.469 44.642 45.100 0.019 0.000 0.865 282 G HN 0.487 nan 8.290 nan 0.000 0.474 283 F N 1.251 121.372 119.950 0.285 0.000 2.420 283 F HA 0.334 4.861 4.527 -0.001 0.000 0.342 283 F C 1.069 177.046 175.800 0.296 0.000 1.113 283 F CA -0.559 57.617 58.000 0.293 0.000 1.059 283 F CB 1.907 41.089 39.000 0.304 0.000 1.128 283 F HN 0.360 nan 8.300 nan 0.000 0.475 284 S N 2.045 117.938 115.700 0.322 0.000 2.549 284 S HA 0.393 4.863 4.470 -0.000 0.000 0.283 284 S C -0.368 174.319 174.600 0.144 0.000 1.320 284 S CA -0.675 57.504 58.200 -0.034 0.000 1.058 284 S CB 0.990 64.154 63.200 -0.060 0.000 0.882 284 S HN 0.781 nan 8.310 nan 0.000 0.498 285 c N 1.395 120.072 118.600 0.130 0.000 3.241 285 c HA 0.651 5.220 4.570 -0.000 0.000 0.348 285 c C 1.190 175.371 174.090 0.152 0.000 1.180 285 c CA -0.077 56.363 56.329 0.185 0.000 1.273 285 c CB 0.629 43.315 42.510 0.293 0.000 1.620 285 c HN 1.029 nan 8.230 nan 0.000 0.510 286 A N 2.385 125.242 122.820 0.062 0.000 1.968 286 A HA 0.361 4.681 4.320 -0.000 0.000 0.217 286 A C 0.902 178.487 177.584 0.002 0.000 1.169 286 A CA 1.714 53.771 52.037 0.033 0.000 0.638 286 A CB -0.308 18.694 19.000 0.003 0.000 0.812 286 A HN 1.907 nan 8.150 nan 0.000 0.446 287 S N -4.458 111.145 115.700 -0.161 0.000 2.643 287 S HA 0.432 4.901 4.470 -0.000 0.000 0.270 287 S C 0.193 174.310 174.600 -0.804 0.000 1.166 287 S CA -0.077 57.889 58.200 -0.390 0.000 0.815 287 S CB 0.114 63.212 63.200 -0.172 0.000 1.139 287 S HN 0.277 nan 8.310 nan 0.000 0.472 288 Y N 2.112 121.839 120.300 -0.955 0.000 2.263 288 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 288 Y C 2.663 178.448 175.900 -0.191 0.000 1.130 288 Y CA 2.248 59.970 58.100 -0.630 0.000 1.179 288 Y CB -0.698 37.627 38.460 -0.225 0.000 0.998 288 Y HN 0.819 nan 8.280 nan 0.000 0.532 289 S N -0.666 114.936 115.700 -0.163 0.000 2.399 289 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 289 S C 1.574 176.071 174.600 -0.173 0.000 1.022 289 S CA 1.399 59.498 58.200 -0.169 0.000 0.983 289 S CB -0.463 62.693 63.200 -0.073 0.000 0.803 289 S HN 0.413 nan 8.310 nan 0.000 0.480 290 D N 0.979 121.296 120.400 -0.140 0.000 2.144 290 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 290 D C 1.440 177.694 176.300 -0.078 0.000 0.978 290 D CA 0.664 54.610 54.000 -0.091 0.000 0.833 290 D CB -0.481 40.287 40.800 -0.053 0.000 0.961 290 D HN 0.422 nan 8.370 nan 0.000 0.470 291 F N 1.583 121.370 119.950 -0.271 0.000 2.102 291 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 291 F C 2.369 177.998 175.800 -0.284 0.000 1.105 291 F CA 1.968 59.830 58.000 -0.230 0.000 1.239 291 F CB -0.704 38.183 39.000 -0.188 0.000 0.991 291 F HN -0.004 nan 8.300 nan 0.000 0.474 292 T N -1.796 112.480 114.554 -0.462 0.000 3.023 292 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 292 T C 1.809 176.318 174.700 -0.318 0.000 1.093 292 T CA 0.558 62.363 62.100 -0.491 0.000 1.129 292 T CB -0.765 67.808 68.868 -0.492 0.000 0.899 292 T HN 0.245 nan 8.240 nan 0.000 0.491 293 A N 1.757 124.435 122.820 -0.237 0.000 2.261 293 A HA 0.236 4.556 4.320 -0.000 0.000 0.208 293 A C 0.848 178.337 177.584 -0.159 0.000 1.223 293 A CA -0.142 51.802 52.037 -0.155 0.000 0.833 293 A CB -0.759 18.178 19.000 -0.104 0.000 0.830 293 A HN 0.495 nan 8.150 nan 0.000 0.483 294 N N -0.729 117.824 118.700 -0.245 0.000 2.754 294 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 294 N C 0.289 175.732 175.510 -0.112 0.000 1.093 294 N CA 1.518 54.430 53.050 -0.229 0.000 0.699 294 N CB -1.408 36.964 38.487 -0.190 0.000 1.016 294 N HN 0.759 nan 8.380 nan 0.000 0.552 295 K N -1.197 119.158 120.400 -0.075 0.000 2.358 295 K HA 0.289 4.609 4.320 -0.000 0.000 0.200 295 K C 0.277 176.915 176.600 0.064 0.000 1.030 295 K CA 0.211 56.497 56.287 -0.002 0.000 1.097 295 K CB 0.715 33.212 32.500 -0.005 0.000 0.862 295 K HN 0.242 nan 8.250 nan 0.000 0.534 296 c N 1.012 119.677 118.600 0.109 0.000 2.994 296 c HA 0.366 4.936 4.570 -0.000 0.000 0.250 296 c C -0.479 173.760 174.090 0.248 0.000 1.814 296 c CA -0.891 55.569 56.329 0.217 0.000 1.730 296 c CB -1.240 41.469 42.510 0.332 0.000 3.258 296 c HN 0.298 nan 8.230 nan 0.000 0.472 297 F N 2.982 122.919 119.950 -0.021 0.000 2.538 297 F HA 0.769 5.296 4.527 -0.000 0.000 0.325 297 F C -1.976 173.866 175.800 0.069 0.000 1.066 297 F CA -1.819 56.137 58.000 -0.073 0.000 0.946 297 F CB 1.258 40.099 39.000 -0.265 0.000 1.199 297 F HN 0.004 nan 8.300 nan 0.000 0.473 298 P HA 0.219 nan 4.420 nan 0.000 0.318 298 P C -0.737 176.539 177.300 -0.041 0.000 1.309 298 P CA -0.292 62.368 63.100 -0.732 0.000 0.736 298 P CB 0.473 31.833 31.700 -0.566 0.000 1.440 299 c N -0.520 118.100 118.600 0.033 0.000 2.689 299 c HA 0.215 4.784 4.570 -0.000 0.000 0.409 299 c C 1.603 175.738 174.090 0.074 0.000 1.293 299 c CA -0.036 56.334 56.329 0.068 0.000 2.136 299 c CB -0.377 42.082 42.510 -0.085 0.000 2.719 299 c HN 0.604 nan 8.230 nan 0.000 0.644 300 S N 1.284 117.055 115.700 0.119 0.000 2.559 300 S HA -0.004 4.466 4.470 -0.000 0.000 0.282 300 S C 1.470 176.124 174.600 0.090 0.000 1.336 300 S CA 0.253 58.526 58.200 0.122 0.000 1.037 300 S CB 0.518 63.828 63.200 0.183 0.000 0.853 300 S HN 1.000 nan 8.310 nan 0.000 0.523 301 S N 2.223 117.966 115.700 0.071 0.000 2.419 301 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 301 S C 1.458 176.086 174.600 0.046 0.000 1.019 301 S CA 1.208 59.436 58.200 0.047 0.000 0.982 301 S CB -0.440 62.781 63.200 0.035 0.000 0.789 301 S HN 0.911 nan 8.310 nan 0.000 0.490 302 E N 2.101 122.339 120.200 0.064 0.000 2.494 302 E HA 0.314 4.664 4.350 -0.000 0.000 0.193 302 E C 0.793 177.449 176.600 0.093 0.000 1.074 302 E CA 0.360 56.789 56.400 0.048 0.000 0.867 302 E CB -0.728 28.975 29.700 0.004 0.000 0.924 302 E HN 0.653 nan 8.360 nan 0.000 0.502 303 G N 0.014 108.878 108.800 0.108 0.000 2.663 303 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.686 303 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.686 303 G C -0.432 174.544 174.900 0.126 0.000 1.246 303 G CA -0.468 44.690 45.100 0.096 0.000 0.795 303 G HN 0.262 nan 8.290 nan 0.000 0.627 304 c N 3.268 121.837 118.600 -0.051 0.000 2.605 304 c HA 0.629 5.199 4.570 -0.000 0.000 0.404 304 c C -0.824 173.068 174.090 -0.330 0.000 1.284 304 c CA -0.389 55.792 56.329 -0.246 0.000 2.199 304 c CB 0.683 42.930 42.510 -0.438 0.000 2.647 304 c HN 0.760 nan 8.230 nan 0.000 0.604 305 P HA 0.065 nan 4.420 nan 0.000 0.271 305 P C -1.085 176.051 177.300 -0.273 0.000 1.218 305 P CA 0.135 62.830 63.100 -0.676 0.000 0.780 305 P CB 0.499 31.423 31.700 -1.294 0.000 0.901 306 Q N 2.220 121.955 119.800 -0.109 0.000 2.274 306 Q HA 0.266 4.606 4.340 -0.000 0.000 0.256 306 Q C 0.308 176.160 176.000 -0.248 0.000 0.927 306 Q CA -0.415 55.334 55.803 -0.089 0.000 0.939 306 Q CB 1.293 30.058 28.738 0.046 0.000 1.201 306 Q HN 0.585 nan 8.270 nan 0.000 0.426 307 M N 1.793 121.092 119.600 -0.502 0.000 2.245 307 M HA 0.319 4.799 4.480 -0.000 0.000 0.344 307 M C 0.501 176.417 176.300 -0.641 0.000 1.170 307 M CA 1.346 55.979 55.300 -1.113 0.000 1.135 307 M CB 0.220 32.166 32.600 -1.091 0.000 1.574 307 M HN 0.848 nan 8.290 nan 0.000 0.452 308 G N 2.425 110.886 108.800 -0.565 0.000 2.464 308 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 308 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 308 G C 0.027 174.609 174.900 -0.531 0.000 1.186 308 G CA 0.396 45.144 45.100 -0.586 0.000 1.010 308 G HN 0.946 nan 8.290 nan 0.000 0.585 309 H N -0.181 118.293 119.070 -0.994 0.000 2.387 309 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 309 H C 2.069 177.031 175.328 -0.610 0.000 1.099 309 H CA 2.772 58.327 56.048 -0.821 0.000 1.315 309 H CB -0.134 29.048 29.762 -0.967 0.000 1.380 309 H HN 0.437 nan 8.280 nan 0.000 0.513 310 Y N -0.957 119.301 120.300 -0.069 0.000 2.493 310 Y HA 0.351 4.901 4.550 -0.000 0.000 0.275 310 Y C 2.039 177.934 175.900 -0.007 0.000 1.183 310 Y CA 0.306 58.384 58.100 -0.035 0.000 1.258 310 Y CB -0.116 38.350 38.460 0.010 0.000 1.108 310 Y HN 0.294 nan 8.280 nan 0.000 0.521 311 A N 0.379 123.252 122.820 0.089 0.000 2.125 311 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 311 A C 1.753 179.467 177.584 0.218 0.000 1.156 311 A CA 1.799 53.959 52.037 0.204 0.000 0.671 311 A CB -0.475 18.740 19.000 0.359 0.000 0.794 311 A HN 0.521 nan 8.150 nan 0.000 0.459 312 D N -0.843 119.644 120.400 0.145 0.000 2.349 312 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 312 D C 1.496 177.757 176.300 -0.064 0.000 1.029 312 D CA 0.227 54.214 54.000 -0.022 0.000 0.879 312 D CB -0.392 40.428 40.800 0.032 0.000 0.906 312 D HN 0.497 nan 8.370 nan 0.000 0.528 313 R N -0.750 119.772 120.500 0.037 0.000 2.246 313 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 313 R C 0.242 176.565 176.300 0.038 0.000 0.984 313 R CA -0.398 55.724 56.100 0.037 0.000 1.015 313 R CB -0.115 30.240 30.300 0.092 0.000 0.930 313 R HN 0.066 nan 8.270 nan 0.000 0.475 314 F N 3.569 123.447 119.950 -0.119 0.000 2.571 314 F HA 0.091 4.618 4.527 -0.000 0.000 0.384 314 F C -1.636 174.069 175.800 -0.158 0.000 1.058 314 F CA -2.911 55.009 58.000 -0.133 0.000 1.200 314 F CB 0.983 39.891 39.000 -0.153 0.000 1.077 314 F HN -0.144 nan 8.300 nan 0.000 0.558 315 P HA -0.089 nan 4.420 nan 0.000 0.215 315 P C 0.907 177.797 177.300 -0.684 0.000 1.157 315 P CA 1.798 64.593 63.100 -0.508 0.000 0.874 315 P CB 0.043 31.527 31.700 -0.360 0.000 0.790 316 G N 0.040 108.171 108.800 -1.115 0.000 3.782 316 G HA2 0.010 3.969 3.960 -0.000 0.000 0.288 316 G HA3 0.010 3.969 3.960 -0.000 0.000 0.288 316 G C 1.115 175.788 174.900 -0.379 0.000 1.300 316 G CA -0.339 44.413 45.100 -0.579 0.000 1.261 316 G HN 0.274 nan 8.290 nan 0.000 0.591 317 R N -0.590 119.679 120.500 -0.385 0.000 2.193 317 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 317 R C 1.096 177.340 176.300 -0.093 0.000 1.110 317 R CA 1.788 57.793 56.100 -0.159 0.000 0.988 317 R CB -0.502 29.439 30.300 -0.599 0.000 0.871 317 R HN 0.196 nan 8.270 nan 0.000 0.458 318 T N -1.334 113.122 114.554 -0.163 0.000 3.228 318 T HA 0.204 4.554 4.350 -0.000 0.000 0.278 318 T C 0.987 175.704 174.700 0.028 0.000 1.014 318 T CA -0.451 61.568 62.100 -0.135 0.000 0.904 318 T CB 0.593 69.277 68.868 -0.307 0.000 1.110 318 T HN 0.444 nan 8.240 nan 0.000 0.541 319 K N 0.973 121.398 120.400 0.043 0.000 2.439 319 K HA 0.328 4.648 4.320 -0.000 0.000 0.197 319 K C 0.978 177.643 176.600 0.108 0.000 1.041 319 K CA 0.435 56.755 56.287 0.055 0.000 0.970 319 K CB 0.053 32.571 32.500 0.030 0.000 0.773 319 K HN 0.394 nan 8.250 nan 0.000 0.479 320 G N 0.457 109.362 108.800 0.176 0.000 2.608 320 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 320 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 320 G C -1.585 173.453 174.900 0.230 0.000 1.425 320 G CA -0.451 44.749 45.100 0.166 0.000 0.787 320 G HN 0.215 nan 8.290 nan 0.000 0.484 321 V N -2.338 117.658 119.914 0.136 0.000 2.628 321 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 321 V C 0.965 177.098 176.094 0.064 0.000 1.045 321 V CA 0.201 62.539 62.300 0.064 0.000 0.905 321 V CB 1.017 32.809 31.823 -0.052 0.000 0.997 321 V HN 2.782 nan 8.190 nan 0.000 0.436 322 G N 2.360 111.201 108.800 0.068 0.000 2.160 322 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 322 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 322 G C 0.022 174.955 174.900 0.055 0.000 1.022 322 G CA 0.455 45.598 45.100 0.072 0.000 0.741 322 G HN 1.104 nan 8.290 nan 0.000 0.508 323 Q N -0.416 119.428 119.800 0.073 0.000 2.297 323 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 323 Q C 0.749 176.627 176.000 -0.205 0.000 1.006 323 Q CA 0.039 55.825 55.803 -0.028 0.000 0.896 323 Q CB 0.927 29.739 28.738 0.124 0.000 1.186 323 Q HN 0.511 nan 8.270 nan 0.000 0.392 324 L N 3.374 124.364 121.223 -0.389 0.000 2.326 324 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 324 L C -0.626 175.683 176.870 -0.936 0.000 1.092 324 L CA -0.247 54.343 54.840 -0.417 0.000 0.810 324 L CB 0.249 42.195 42.059 -0.188 0.000 1.153 324 L HN 0.519 nan 8.230 nan 0.000 0.439 325 F N 1.568 121.338 119.950 -0.299 0.000 2.569 325 F HA 0.534 5.061 4.527 -0.001 0.000 0.312 325 F C -0.533 175.075 175.800 -0.320 0.000 1.109 325 F CA -0.622 57.244 58.000 -0.224 0.000 0.919 325 F CB 1.613 40.437 39.000 -0.293 0.000 1.211 325 F HN 0.164 nan 8.300 nan 0.000 0.446 326 Y N 3.190 123.591 120.300 0.168 0.000 2.524 326 Y HA 0.871 5.420 4.550 -0.001 0.000 0.344 326 Y C -0.346 175.392 175.900 -0.269 0.000 1.012 326 Y CA -1.222 56.857 58.100 -0.035 0.000 1.068 326 Y CB 2.224 40.553 38.460 -0.219 0.000 1.249 326 Y HN 0.540 nan 8.280 nan 0.000 0.468 327 L N -0.754 120.449 121.223 -0.034 0.000 2.940 327 L HA 0.654 4.993 4.340 -0.000 0.000 0.270 327 L C -2.079 174.978 176.870 0.311 0.000 1.030 327 L CA -1.091 53.825 54.840 0.126 0.000 0.928 327 L CB 2.333 44.527 42.059 0.226 0.000 1.506 327 L HN 0.577 nan 8.230 nan 0.000 0.405 328 N N -0.843 118.094 118.700 0.394 0.000 2.328 328 N HA 0.834 5.574 4.740 -0.000 0.000 0.299 328 N C -1.144 174.448 175.510 0.138 0.000 1.179 328 N CA -0.441 52.793 53.050 0.307 0.000 0.793 328 N CB 2.353 41.062 38.487 0.370 0.000 1.366 328 N HN 0.922 nan 8.380 nan 0.000 0.493 329 T N -2.403 112.189 114.554 0.063 0.000 2.858 329 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 329 T C 0.554 175.336 174.700 0.136 0.000 1.052 329 T CA -0.928 61.170 62.100 -0.004 0.000 1.009 329 T CB 0.956 69.618 68.868 -0.343 0.000 1.241 329 T HN 0.393 nan 8.240 nan 0.000 0.542 330 G N -0.202 108.733 108.800 0.225 0.000 2.621 330 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 330 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 330 G C 0.404 175.529 174.900 0.374 0.000 1.236 330 G CA -0.079 45.173 45.100 0.254 0.000 0.958 330 G HN 0.889 nan 8.290 nan 0.000 0.512 331 D N -1.348 119.204 120.400 0.253 0.000 2.349 331 D HA 0.371 5.010 4.640 -0.000 0.000 0.214 331 D C 0.750 177.184 176.300 0.224 0.000 1.063 331 D CA 0.595 54.751 54.000 0.260 0.000 0.847 331 D CB 0.460 41.355 40.800 0.158 0.000 0.933 331 D HN 0.564 nan 8.370 nan 0.000 0.513 332 A N -0.405 122.415 122.820 0.001 0.000 2.581 332 A HA 0.515 4.834 4.320 -0.000 0.000 0.290 332 A C -0.661 176.329 177.584 -0.990 0.000 1.119 332 A CA -0.552 51.283 52.037 -0.337 0.000 0.670 332 A CB 1.131 20.045 19.000 -0.143 0.000 1.280 332 A HN -0.002 nan 8.150 nan 0.000 0.425 333 S N 0.174 115.258 115.700 -1.026 0.000 2.584 333 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 333 S C 0.528 174.923 174.600 -0.341 0.000 1.346 333 S CA -0.321 57.366 58.200 -0.855 0.000 1.018 333 S CB -0.033 62.930 63.200 -0.395 0.000 0.899 333 S HN 0.854 nan 8.310 nan 0.000 0.542 334 N N 1.810 120.429 118.700 -0.135 0.000 2.359 334 N HA -0.044 4.696 4.740 -0.000 0.000 0.261 334 N C 0.214 175.689 175.510 -0.058 0.000 1.267 334 N CA 0.540 53.564 53.050 -0.044 0.000 0.864 334 N CB -0.250 38.275 38.487 0.063 0.000 1.063 334 N HN 0.567 nan 8.380 nan 0.000 0.474 335 F N 1.601 121.648 119.950 0.162 0.000 2.661 335 F HA 0.211 4.738 4.527 -0.001 0.000 0.298 335 F C 1.652 177.394 175.800 -0.096 0.000 1.137 335 F CA 0.176 58.267 58.000 0.153 0.000 1.454 335 F CB -0.536 38.672 39.000 0.347 0.000 1.103 335 F HN 0.477 nan 8.300 nan 0.000 0.577 336 A N 1.365 124.071 122.820 -0.191 0.000 2.511 336 A HA 0.436 4.755 4.320 -0.000 0.000 0.242 336 A C 0.436 177.599 177.584 -0.702 0.000 1.069 336 A CA 0.010 51.477 52.037 -0.950 0.000 0.763 336 A CB 0.186 18.620 19.000 -0.944 0.000 1.001 336 A HN 0.144 nan 8.150 nan 0.000 0.498 337 R N 1.139 121.095 120.500 -0.907 0.000 2.740 337 R HA 0.407 4.747 4.340 -0.000 0.000 0.273 337 R C -1.675 174.356 176.300 -0.448 0.000 0.998 337 R CA -0.435 55.459 56.100 -0.343 0.000 0.900 337 R CB 1.485 31.745 30.300 -0.066 0.000 1.223 337 R HN 0.888 nan 8.270 nan 0.000 0.466 338 W N 2.279 123.597 121.300 0.030 0.000 2.554 338 W HA 0.423 5.082 4.660 -0.001 0.000 0.324 338 W C 0.329 176.832 176.519 -0.025 0.000 1.018 338 W CA -0.669 56.673 57.345 -0.005 0.000 1.243 338 W CB 1.886 31.347 29.460 0.001 0.000 1.345 338 W HN 0.277 nan 8.180 nan 0.000 0.441 339 R N 2.556 123.155 120.500 0.165 0.000 2.410 339 R HA 0.430 4.770 4.340 -0.000 0.000 0.288 339 R C -1.454 174.732 176.300 -0.190 0.000 1.051 339 R CA 0.032 56.160 56.100 0.047 0.000 1.021 339 R CB 0.830 31.239 30.300 0.180 0.000 1.032 339 R HN 0.415 nan 8.270 nan 0.000 0.481 340 Y N 1.609 121.640 120.300 -0.447 0.000 2.536 340 Y HA 0.417 4.966 4.550 -0.001 0.000 0.347 340 Y C -0.113 175.230 175.900 -0.928 0.000 1.000 340 Y CA -0.889 56.895 58.100 -0.527 0.000 1.051 340 Y CB 1.946 40.013 38.460 -0.656 0.000 1.259 340 Y HN 0.463 nan 8.280 nan 0.000 0.468 341 R N 1.371 121.568 120.500 -0.505 0.000 2.494 341 R HA 0.834 5.174 4.340 -0.000 0.000 0.305 341 R C -2.153 174.085 176.300 -0.103 0.000 0.959 341 R CA -0.614 55.211 56.100 -0.458 0.000 0.864 341 R CB 1.368 31.434 30.300 -0.390 0.000 1.159 341 R HN 0.570 nan 8.270 nan 0.000 0.446 342 V N 3.657 123.547 119.914 -0.039 0.000 2.638 342 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 342 V C -1.282 174.882 176.094 0.117 0.000 1.052 342 V CA -0.768 61.597 62.300 0.108 0.000 0.885 342 V CB 2.206 34.159 31.823 0.218 0.000 0.999 342 V HN 0.847 nan 8.190 nan 0.000 0.424 343 D N 2.703 123.181 120.400 0.129 0.000 2.492 343 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 343 D C -0.981 175.396 176.300 0.128 0.000 1.101 343 D CA -0.143 53.921 54.000 0.107 0.000 0.840 343 D CB 2.367 43.209 40.800 0.071 0.000 1.209 343 D HN 0.376 nan 8.370 nan 0.000 0.524 344 V N 2.480 122.484 119.914 0.150 0.000 2.495 344 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 344 V C -0.762 175.410 176.094 0.130 0.000 1.031 344 V CA -0.191 62.200 62.300 0.151 0.000 0.871 344 V CB 1.850 33.809 31.823 0.227 0.000 0.988 344 V HN 0.586 nan 8.190 nan 0.000 0.432 345 T N 8.562 123.146 114.554 0.050 0.000 2.770 345 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 345 T C -0.200 174.490 174.700 -0.018 0.000 0.997 345 T CA -0.199 61.910 62.100 0.014 0.000 0.949 345 T CB 0.578 69.432 68.868 -0.023 0.000 0.941 345 T HN 0.545 nan 8.240 nan 0.000 0.457 346 L N 3.542 124.789 121.223 0.040 0.000 2.326 346 L HA 0.540 4.879 4.340 -0.000 0.000 0.278 346 L C 0.908 177.735 176.870 -0.071 0.000 1.092 346 L CA -0.486 54.332 54.840 -0.037 0.000 0.810 346 L CB 1.000 43.080 42.059 0.035 0.000 1.153 346 L HN 0.700 nan 8.230 nan 0.000 0.439 347 S N 1.165 116.786 115.700 -0.131 0.000 2.677 347 S HA 0.980 5.450 4.470 -0.000 0.000 0.304 347 S C -0.009 174.515 174.600 -0.127 0.000 1.108 347 S CA -0.001 58.134 58.200 -0.107 0.000 0.944 347 S CB 2.342 65.479 63.200 -0.105 0.000 1.127 347 S HN 1.122 nan 8.310 nan 0.000 0.511 348 G N 1.142 109.884 108.800 -0.096 0.000 2.445 348 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 348 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 348 G C -1.025 173.820 174.900 -0.093 0.000 1.217 348 G CA -0.415 44.626 45.100 -0.098 0.000 1.002 348 G HN 0.895 nan 8.290 nan 0.000 0.574 349 K N 0.484 120.817 120.400 -0.112 0.000 2.148 349 K HA 0.537 4.856 4.320 -0.000 0.000 0.239 349 K C 0.155 176.694 176.600 -0.102 0.000 1.018 349 K CA -0.648 55.590 56.287 -0.082 0.000 0.923 349 K CB 0.920 33.386 32.500 -0.056 0.000 1.117 349 K HN 0.467 nan 8.250 nan 0.000 0.477 350 K N 0.704 121.071 120.400 -0.056 0.000 2.270 350 K HA 0.362 4.682 4.320 -0.000 0.000 0.276 350 K C -0.591 175.983 176.600 -0.044 0.000 1.023 350 K CA -0.367 55.897 56.287 -0.038 0.000 0.955 350 K CB 1.113 33.613 32.500 -0.001 0.000 0.975 350 K HN 0.160 nan 8.250 nan 0.000 0.471 351 V N 0.906 120.797 119.914 -0.039 0.000 3.253 351 V HA 0.322 4.442 4.120 -0.000 0.000 0.300 351 V C -1.372 174.748 176.094 0.042 0.000 1.398 351 V CA -0.794 61.500 62.300 -0.010 0.000 1.067 351 V CB 3.012 34.747 31.823 -0.148 0.000 1.102 351 V HN 0.854 nan 8.190 nan 0.000 0.455 352 T N 1.372 115.980 114.554 0.091 0.000 2.809 352 T HA 0.852 5.202 4.350 -0.000 0.000 0.284 352 T C -0.040 174.749 174.700 0.147 0.000 0.992 352 T CA 0.152 62.314 62.100 0.103 0.000 0.957 352 T CB 1.306 70.226 68.868 0.087 0.000 0.942 352 T HN 1.363 nan 8.240 nan 0.000 0.439 353 G N 1.815 110.706 108.800 0.151 0.000 2.348 353 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 353 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 353 G C -1.874 173.142 174.900 0.194 0.000 1.258 353 G CA -0.911 44.307 45.100 0.197 0.000 0.868 353 G HN 0.889 nan 8.290 nan 0.000 0.488 354 H N -1.551 117.597 119.070 0.130 0.000 2.679 354 H HA 0.797 5.352 4.556 -0.000 0.000 0.367 354 H C -1.548 173.842 175.328 0.104 0.000 1.162 354 H CA -1.067 55.026 56.048 0.074 0.000 1.181 354 H CB 1.780 31.565 29.762 0.038 0.000 1.693 354 H HN 0.455 nan 8.280 nan 0.000 0.538 355 V N 3.522 123.532 119.914 0.160 0.000 2.409 355 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 355 V C -0.557 175.565 176.094 0.047 0.000 1.020 355 V CA -0.703 61.615 62.300 0.030 0.000 0.848 355 V CB 1.392 33.297 31.823 0.136 0.000 0.990 355 V HN 0.508 nan 8.190 nan 0.000 0.430 356 L N 5.856 127.030 121.223 -0.081 0.000 2.330 356 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 356 L C -0.191 176.655 176.870 -0.040 0.000 1.013 356 L CA -0.668 54.160 54.840 -0.020 0.000 0.816 356 L CB 1.824 43.874 42.059 -0.014 0.000 1.287 356 L HN 0.324 nan 8.230 nan 0.000 0.435 357 V N 0.289 120.221 119.914 0.030 0.000 3.049 357 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 357 V C -0.533 175.594 176.094 0.055 0.000 1.148 357 V CA -0.589 61.770 62.300 0.097 0.000 0.990 357 V CB 2.622 34.562 31.823 0.196 0.000 1.039 357 V HN 0.970 nan 8.190 nan 0.000 0.430 358 S N 3.567 119.324 115.700 0.095 0.000 2.536 358 S HA 0.835 5.305 4.470 -0.000 0.000 0.287 358 S C -1.195 173.443 174.600 0.063 0.000 1.101 358 S CA -0.816 57.416 58.200 0.053 0.000 0.950 358 S CB 1.581 64.850 63.200 0.114 0.000 1.056 358 S HN 0.546 nan 8.310 nan 0.000 0.481 359 L N 2.108 123.258 121.223 -0.120 0.000 2.309 359 L HA 0.655 4.995 4.340 -0.000 0.000 0.282 359 L C -1.321 175.333 176.870 -0.360 0.000 1.036 359 L CA -0.710 54.037 54.840 -0.155 0.000 0.806 359 L CB 0.697 42.604 42.059 -0.254 0.000 1.220 359 L HN 0.611 nan 8.230 nan 0.000 0.429 360 F N 0.858 120.695 119.950 -0.188 0.000 2.477 360 F HA 0.729 5.256 4.527 -0.001 0.000 0.335 360 F C 0.635 176.351 175.800 -0.141 0.000 1.130 360 F CA -0.557 57.359 58.000 -0.140 0.000 0.948 360 F CB 2.021 40.950 39.000 -0.117 0.000 1.154 360 F HN 0.477 nan 8.300 nan 0.000 0.439 361 G N 1.415 110.200 108.800 -0.025 0.000 3.015 361 G HA2 0.239 4.199 3.960 -0.000 0.000 0.281 361 G HA3 0.239 4.199 3.960 -0.000 0.000 0.281 361 G C 0.256 175.149 174.900 -0.012 0.000 1.386 361 G CA -0.855 44.222 45.100 -0.039 0.000 0.959 361 G HN 0.477 nan 8.290 nan 0.000 0.522 362 N N -0.669 118.023 118.700 -0.012 0.000 2.381 362 N HA -0.073 4.666 4.740 -0.000 0.000 0.182 362 N C 1.239 176.738 175.510 -0.019 0.000 1.025 362 N CA 1.026 54.076 53.050 -0.001 0.000 0.888 362 N CB 0.068 38.560 38.487 0.009 0.000 0.965 362 N HN 0.500 nan 8.380 nan 0.000 0.438 363 K N -0.822 119.551 120.400 -0.045 0.000 2.367 363 K HA 0.324 4.643 4.320 -0.000 0.000 0.194 363 K C 0.437 176.988 176.600 -0.082 0.000 1.027 363 K CA 0.274 56.523 56.287 -0.062 0.000 1.075 363 K CB 0.695 33.145 32.500 -0.085 0.000 0.845 363 K HN 0.353 nan 8.250 nan 0.000 0.529 364 G N 1.165 109.911 108.800 -0.091 0.000 2.356 364 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.288 364 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.288 364 G C -2.064 172.720 174.900 -0.192 0.000 1.302 364 G CA -1.069 43.962 45.100 -0.115 0.000 0.887 364 G HN 0.264 nan 8.290 nan 0.000 0.521 365 N N -1.326 117.202 118.700 -0.287 0.000 2.405 365 N HA 0.751 5.490 4.740 -0.000 0.000 0.285 365 N C -0.026 175.238 175.510 -0.410 0.000 1.262 365 N CA -0.056 52.664 53.050 -0.551 0.000 0.773 365 N CB 2.096 39.861 38.487 -1.203 0.000 1.490 365 N HN 0.985 nan 8.380 nan 0.000 0.486 366 S N -0.391 115.066 115.700 -0.405 0.000 2.738 366 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 366 S C 0.203 174.685 174.600 -0.197 0.000 1.146 366 S CA -0.984 57.114 58.200 -0.170 0.000 0.997 366 S CB 0.811 64.000 63.200 -0.018 0.000 1.081 366 S HN 0.605 nan 8.310 nan 0.000 0.553 367 R N 0.143 120.561 120.500 -0.138 0.000 2.840 367 R HA 0.237 4.576 4.340 -0.000 0.000 0.282 367 R C -0.092 175.968 176.300 -0.400 0.000 1.133 367 R CA -0.328 55.585 56.100 -0.312 0.000 1.208 367 R CB 0.060 30.061 30.300 -0.499 0.000 1.160 367 R HN 0.655 nan 8.270 nan 0.000 0.576 368 Q N 0.720 120.264 119.800 -0.427 0.000 2.296 368 Q HA 0.219 4.559 4.340 -0.000 0.000 0.257 368 Q C -1.297 174.385 176.000 -0.529 0.000 0.942 368 Q CA -0.052 55.560 55.803 -0.319 0.000 0.939 368 Q CB 1.039 29.682 28.738 -0.158 0.000 1.198 368 Q HN 0.381 nan 8.270 nan 0.000 0.429 369 Y N 0.503 120.601 120.300 -0.337 0.000 2.420 369 Y HA 0.186 4.736 4.550 -0.000 0.000 0.334 369 Y C 0.227 176.014 175.900 -0.188 0.000 1.094 369 Y CA -0.881 56.989 58.100 -0.383 0.000 1.126 369 Y CB 1.424 39.327 38.460 -0.928 0.000 1.217 369 Y HN 0.534 nan 8.280 nan 0.000 0.462 370 E N 2.845 123.079 120.200 0.057 0.000 2.223 370 E HA 0.131 4.480 4.350 -0.000 0.000 0.282 370 E C 0.026 176.709 176.600 0.139 0.000 1.046 370 E CA -0.120 56.336 56.400 0.093 0.000 0.857 370 E CB 0.513 30.244 29.700 0.052 0.000 1.055 370 E HN 0.599 nan 8.360 nan 0.000 0.409 371 I N 4.768 125.447 120.570 0.181 0.000 2.628 371 I HA 0.115 4.285 4.170 -0.000 0.000 0.255 371 I C 0.493 176.794 176.117 0.307 0.000 1.119 371 I CA 0.809 62.255 61.300 0.243 0.000 1.448 371 I CB -0.452 37.706 38.000 0.264 0.000 1.133 371 I HN 0.452 nan 8.210 nan 0.000 0.438 372 F N 0.224 120.218 119.950 0.073 0.000 2.678 372 F HA 0.518 5.045 4.527 -0.000 0.000 0.308 372 F C -1.164 174.660 175.800 0.041 0.000 1.118 372 F CA -0.893 57.129 58.000 0.036 0.000 0.959 372 F CB 1.313 40.283 39.000 -0.049 0.000 1.305 372 F HN -0.145 nan 8.300 nan 0.000 0.443 373 Q N 3.264 122.597 119.800 -0.778 0.000 2.275 373 Q HA 0.725 5.064 4.340 -0.000 0.000 0.266 373 Q C -0.582 174.922 176.000 -0.828 0.000 1.002 373 Q CA 0.148 55.657 55.803 -0.489 0.000 0.761 373 Q CB 1.769 30.341 28.738 -0.277 0.000 1.255 373 Q HN 1.296 nan 8.270 nan 0.000 0.446 374 G N 1.071 109.634 108.800 -0.395 0.000 2.373 374 G HA2 0.072 4.032 3.960 -0.000 0.000 0.250 374 G HA3 0.072 4.032 3.960 -0.000 0.000 0.250 374 G C -1.242 173.740 174.900 0.138 0.000 1.304 374 G CA -0.315 44.692 45.100 -0.154 0.000 0.948 374 G HN 0.488 nan 8.290 nan 0.000 0.474 375 T N 1.818 116.516 114.554 0.240 0.000 2.799 375 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 375 T C 0.528 175.376 174.700 0.247 0.000 0.947 375 T CA 0.167 62.389 62.100 0.204 0.000 1.141 375 T CB 0.379 69.346 68.868 0.165 0.000 0.891 375 T HN 0.446 nan 8.240 nan 0.000 0.533 376 L N 4.292 125.583 121.223 0.112 0.000 2.302 376 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 376 L C 0.698 177.594 176.870 0.043 0.000 1.090 376 L CA -0.486 54.358 54.840 0.008 0.000 0.866 376 L CB 0.205 42.209 42.059 -0.092 0.000 1.244 376 L HN 0.494 nan 8.230 nan 0.000 0.435 377 K N 5.941 126.433 120.400 0.154 0.000 2.258 377 K HA 0.363 4.683 4.320 -0.000 0.000 0.284 377 K C -2.212 174.436 176.600 0.079 0.000 1.051 377 K CA -1.636 54.710 56.287 0.099 0.000 0.923 377 K CB 1.184 33.745 32.500 0.101 0.000 1.046 377 K HN 0.150 nan 8.250 nan 0.000 0.474 378 P HA -0.055 nan 4.420 nan 0.000 0.270 378 P C -0.556 176.735 177.300 -0.015 0.000 1.227 378 P CA 0.306 63.400 63.100 -0.010 0.000 0.788 378 P CB 0.478 32.156 31.700 -0.036 0.000 0.926 379 D N -2.385 117.998 120.400 -0.029 0.000 2.527 379 D HA -0.174 4.466 4.640 -0.000 0.000 0.160 379 D C 0.219 176.475 176.300 -0.072 0.000 1.646 379 D CA 1.571 55.543 54.000 -0.046 0.000 1.652 379 D CB -1.662 39.111 40.800 -0.044 0.000 1.337 379 D HN 0.468 nan 8.370 nan 0.000 0.432 380 N N 0.808 119.450 118.700 -0.097 0.000 2.329 380 N HA 0.104 4.844 4.740 -0.000 0.000 0.237 380 N C -0.323 174.996 175.510 -0.318 0.000 1.258 380 N CA 0.996 53.893 53.050 -0.255 0.000 0.866 380 N CB 0.393 38.630 38.487 -0.418 0.000 1.102 380 N HN 0.065 nan 8.380 nan 0.000 0.440 381 T N 1.929 116.207 114.554 -0.459 0.000 2.792 381 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 381 T C -0.900 173.450 174.700 -0.584 0.000 0.990 381 T CA -0.334 61.556 62.100 -0.351 0.000 0.960 381 T CB 0.165 68.930 68.868 -0.171 0.000 0.939 381 T HN 0.194 nan 8.240 nan 0.000 0.439 382 Y N 1.036 121.259 120.300 -0.128 0.000 2.352 382 Y HA 0.655 5.204 4.550 -0.000 0.000 0.339 382 Y C 0.632 176.514 175.900 -0.030 0.000 0.992 382 Y CA -0.809 57.195 58.100 -0.160 0.000 1.100 382 Y CB 1.928 40.224 38.460 -0.274 0.000 1.192 382 Y HN 0.539 nan 8.280 nan 0.000 0.458 383 S N 2.615 118.374 115.700 0.098 0.000 2.600 383 S HA 0.626 5.096 4.470 -0.000 0.000 0.300 383 S C -1.226 173.430 174.600 0.093 0.000 1.087 383 S CA -0.594 57.654 58.200 0.080 0.000 0.965 383 S CB 1.324 64.534 63.200 0.017 0.000 1.089 383 S HN 0.863 nan 8.310 nan 0.000 0.496 384 N N 1.161 119.899 118.700 0.063 0.000 3.043 384 N HA 0.227 4.966 4.740 -0.000 0.000 0.243 384 N C -2.166 173.300 175.510 -0.073 0.000 1.347 384 N CA -0.341 52.732 53.050 0.038 0.000 0.896 384 N CB 1.653 40.228 38.487 0.147 0.000 1.501 384 N HN 0.646 nan 8.380 nan 0.000 0.504 385 E N 1.134 121.230 120.200 -0.174 0.000 2.222 385 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 385 E C -1.385 175.088 176.600 -0.213 0.000 0.884 385 E CA -0.625 55.534 56.400 -0.401 0.000 0.764 385 E CB 1.745 31.078 29.700 -0.612 0.000 1.169 385 E HN 0.366 nan 8.360 nan 0.000 0.413 386 F N -0.946 118.857 119.950 -0.245 0.000 2.613 386 F HA 0.537 5.064 4.527 -0.000 0.000 0.314 386 F C -0.817 174.863 175.800 -0.200 0.000 1.075 386 F CA -1.285 56.566 58.000 -0.249 0.000 0.945 386 F CB 1.222 39.975 39.000 -0.412 0.000 1.310 386 F HN 0.085 nan 8.300 nan 0.000 0.467 387 D N 1.923 122.390 120.400 0.111 0.000 2.443 387 D HA 0.157 4.796 4.640 -0.000 0.000 0.221 387 D C -0.627 175.792 176.300 0.200 0.000 1.097 387 D CA -0.008 54.082 54.000 0.151 0.000 0.865 387 D CB 1.770 42.664 40.800 0.157 0.000 1.034 387 D HN 0.589 nan 8.370 nan 0.000 0.511 388 S N 1.415 117.314 115.700 0.331 0.000 2.545 388 S HA 0.048 4.518 4.470 -0.000 0.000 0.275 388 S C 0.880 175.767 174.600 0.478 0.000 1.299 388 S CA -0.681 57.761 58.200 0.403 0.000 1.048 388 S CB 0.892 64.417 63.200 0.540 0.000 0.938 388 S HN 0.362 nan 8.310 nan 0.000 0.496 389 D N 3.028 123.683 120.400 0.426 0.000 2.328 389 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 389 D C 0.020 176.539 176.300 0.364 0.000 1.066 389 D CA 0.067 54.305 54.000 0.397 0.000 0.861 389 D CB -0.151 40.805 40.800 0.260 0.000 0.912 389 D HN 0.206 nan 8.370 nan 0.000 0.521 390 V N 0.208 120.255 119.914 0.222 0.000 2.709 390 V HA 0.250 4.369 4.120 -0.000 0.000 0.308 390 V C -0.307 175.608 176.094 -0.299 0.000 1.062 390 V CA -1.042 61.207 62.300 -0.086 0.000 0.901 390 V CB 2.462 34.241 31.823 -0.075 0.000 1.003 390 V HN 0.008 nan 8.190 nan 0.000 0.425 391 E N 2.289 122.024 120.200 -0.775 0.000 2.115 391 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 391 E C 0.623 177.033 176.600 -0.316 0.000 0.987 391 E CA -0.180 55.785 56.400 -0.725 0.000 0.797 391 E CB 1.961 30.860 29.700 -1.335 0.000 1.086 391 E HN 0.691 nan 8.360 nan 0.000 0.397 392 V N 2.185 122.027 119.914 -0.121 0.000 3.129 392 V HA 0.262 4.382 4.120 -0.000 0.000 0.259 392 V C 1.004 177.039 176.094 -0.098 0.000 1.116 392 V CA 1.092 63.310 62.300 -0.135 0.000 1.127 392 V CB -0.746 30.968 31.823 -0.181 0.000 0.742 392 V HN 0.869 nan 8.190 nan 0.000 0.474 393 G N 0.632 109.397 108.800 -0.059 0.000 2.481 393 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.230 393 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.230 393 G C -0.825 174.059 174.900 -0.028 0.000 1.210 393 G CA 0.066 45.145 45.100 -0.036 0.000 0.936 393 G HN 0.511 nan 8.290 nan 0.000 0.583 394 D N 1.300 121.685 120.400 -0.026 0.000 2.317 394 D HA 0.461 5.101 4.640 -0.000 0.000 0.252 394 D C 0.503 176.705 176.300 -0.163 0.000 1.174 394 D CA -0.072 53.894 54.000 -0.057 0.000 0.866 394 D CB 1.351 42.183 40.800 0.053 0.000 1.127 394 D HN 0.360 nan 8.370 nan 0.000 0.467 395 L N 2.467 123.416 121.223 -0.456 0.000 2.453 395 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 395 L C 1.839 178.701 176.870 -0.014 0.000 1.182 395 L CA 0.607 55.270 54.840 -0.295 0.000 0.858 395 L CB 0.472 42.281 42.059 -0.416 0.000 1.120 395 L HN 0.479 nan 8.230 nan 0.000 0.474 396 E N 2.245 122.491 120.200 0.077 0.000 2.421 396 E HA 0.162 4.511 4.350 -0.000 0.000 0.209 396 E C 0.072 176.811 176.600 0.231 0.000 0.871 396 E CA -0.306 56.203 56.400 0.181 0.000 1.064 396 E CB 0.612 30.376 29.700 0.107 0.000 1.075 396 E HN 0.445 nan 8.360 nan 0.000 0.513 397 K N 0.326 120.720 120.400 -0.009 0.000 2.571 397 K HA 0.548 4.868 4.320 -0.000 0.000 0.289 397 K C -1.642 174.664 176.600 -0.491 0.000 1.028 397 K CA -0.797 55.333 56.287 -0.261 0.000 0.895 397 K CB 2.300 34.738 32.500 -0.105 0.000 1.534 397 K HN -0.022 nan 8.250 nan 0.000 0.421 398 V N 0.565 120.156 119.914 -0.538 0.000 3.049 398 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 398 V C -1.136 174.901 176.094 -0.095 0.000 1.148 398 V CA -0.852 61.272 62.300 -0.294 0.000 0.990 398 V CB 2.377 33.889 31.823 -0.519 0.000 1.039 398 V HN 0.729 nan 8.190 nan 0.000 0.430 399 K N 2.746 123.183 120.400 0.062 0.000 2.375 399 K HA 0.638 4.958 4.320 -0.000 0.000 0.249 399 K C -1.667 175.039 176.600 0.176 0.000 0.942 399 K CA -0.575 55.757 56.287 0.075 0.000 0.806 399 K CB 3.055 35.574 32.500 0.030 0.000 1.227 399 K HN 0.517 nan 8.250 nan 0.000 0.430 400 F N 2.614 122.572 119.950 0.013 0.000 2.576 400 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 400 F C -1.424 174.387 175.800 0.018 0.000 1.078 400 F CA -0.874 57.146 58.000 0.033 0.000 0.921 400 F CB 1.292 40.318 39.000 0.044 0.000 1.232 400 F HN 0.528 nan 8.300 nan 0.000 0.459 401 I N 5.644 125.715 120.570 -0.832 0.000 2.842 401 I HA 0.400 4.570 4.170 -0.000 0.000 0.297 401 I C -2.077 173.523 176.117 -0.861 0.000 1.380 401 I CA -0.407 60.477 61.300 -0.694 0.000 1.018 401 I CB 1.690 39.427 38.000 -0.438 0.000 1.311 401 I HN 0.818 nan 8.210 nan 0.000 0.439 402 W N 5.197 125.947 121.300 -0.917 0.000 2.962 402 W HA 0.631 5.290 4.660 -0.000 0.000 0.341 402 W C -2.601 173.369 176.519 -0.915 0.000 1.155 402 W CA -1.067 55.825 57.345 -0.755 0.000 1.165 402 W CB 0.541 29.750 29.460 -0.418 0.000 1.435 402 W HN 0.397 nan 8.180 nan 0.000 0.546 403 Y N 1.555 121.618 120.300 -0.396 0.000 2.425 403 Y HA 0.265 4.815 4.550 -0.000 0.000 0.344 403 Y C 0.379 176.150 175.900 -0.215 0.000 0.969 403 Y CA -0.896 56.891 58.100 -0.522 0.000 1.052 403 Y CB 2.091 40.181 38.460 -0.616 0.000 1.215 403 Y HN 0.554 nan 8.280 nan 0.000 0.451 407 V N -3.000 116.952 119.914 0.064 0.000 3.202 407 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 407 V C -0.607 175.509 176.094 0.037 0.000 1.283 407 V CA -1.112 61.216 62.300 0.047 0.000 1.065 407 V CB 1.467 33.320 31.823 0.051 0.000 1.079 407 V HN -0.025 nan 8.190 nan 0.000 0.448 408 I N 3.706 124.292 120.570 0.027 0.000 2.347 408 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 408 I C 0.295 176.429 176.117 0.028 0.000 1.090 408 I CA 0.736 62.048 61.300 0.020 0.000 1.314 408 I CB -0.259 37.749 38.000 0.014 0.000 1.423 408 I HN 0.747 nan 8.210 nan 0.000 0.503 409 N N 6.518 125.236 118.700 0.031 0.000 2.793 409 N HA 0.121 4.861 4.740 -0.000 0.000 0.251 409 N C -0.334 175.199 175.510 0.038 0.000 1.308 409 N CA -0.345 52.730 53.050 0.041 0.000 0.781 409 N CB 0.952 39.477 38.487 0.063 0.000 1.439 409 N HN 0.320 nan 8.380 nan 0.000 0.562 410 L N 2.099 123.338 121.223 0.027 0.000 2.713 410 L HA 0.166 4.506 4.340 -0.000 0.000 0.245 410 L C 1.888 178.775 176.870 0.028 0.000 1.169 410 L CA 0.720 55.573 54.840 0.022 0.000 0.962 410 L CB -0.412 41.655 42.059 0.014 0.000 1.161 410 L HN 0.437 nan 8.230 nan 0.000 0.427 411 T N -0.765 113.812 114.554 0.039 0.000 2.821 411 T HA -0.019 4.330 4.350 -0.000 0.000 0.267 411 T C 0.696 175.426 174.700 0.051 0.000 1.046 411 T CA 0.328 62.453 62.100 0.042 0.000 1.139 411 T CB -0.008 68.890 68.868 0.049 0.000 0.871 411 T HN 0.085 nan 8.240 nan 0.000 0.454 412 L N 0.670 121.932 121.223 0.065 0.000 3.453 412 L HA -0.073 4.267 4.340 -0.000 0.000 0.650 412 L C -2.579 174.365 176.870 0.124 0.000 1.276 412 L CA -0.315 54.575 54.840 0.083 0.000 1.063 412 L CB -1.983 40.108 42.059 0.053 0.000 1.664 412 L HN 0.225 nan 8.230 nan 0.000 0.878 413 P HA 0.151 nan 4.420 nan 0.000 0.266 413 P C 0.167 177.621 177.300 0.257 0.000 1.195 413 P CA 0.401 63.606 63.100 0.176 0.000 0.768 413 P CB 0.702 32.510 31.700 0.180 0.000 0.838 414 K N 1.322 121.803 120.400 0.136 0.000 2.207 414 K HA 0.621 4.941 4.320 -0.000 0.000 0.255 414 K C -1.024 175.535 176.600 -0.068 0.000 0.941 414 K CA -0.923 55.459 56.287 0.158 0.000 0.825 414 K CB 1.891 34.458 32.500 0.112 0.000 1.119 414 K HN 0.149 nan 8.250 nan 0.000 0.430 415 V N 1.200 121.006 119.914 -0.180 0.000 2.760 415 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 415 V C 0.060 176.067 176.094 -0.144 0.000 1.077 415 V CA -0.761 61.275 62.300 -0.441 0.000 0.910 415 V CB 1.999 33.090 31.823 -1.218 0.000 1.008 415 V HN 1.012 nan 8.190 nan 0.000 0.424 416 G N 1.966 110.655 108.800 -0.185 0.000 3.015 416 G HA2 0.863 4.822 3.960 -0.000 0.000 0.281 416 G HA3 0.863 4.822 3.960 -0.000 0.000 0.281 416 G C -1.297 173.245 174.900 -0.596 0.000 1.386 416 G CA -0.325 44.608 45.100 -0.279 0.000 0.959 416 G HN 1.163 nan 8.290 nan 0.000 0.522 417 A N -0.401 122.008 122.820 -0.684 0.000 2.357 417 A HA 0.617 4.936 4.320 -0.000 0.000 0.295 417 A C 0.910 178.336 177.584 -0.264 0.000 1.121 417 A CA 0.349 52.051 52.037 -0.559 0.000 0.742 417 A CB 1.432 19.971 19.000 -0.769 0.000 1.181 417 A HN 1.391 nan 8.150 nan 0.000 0.454 418 S N 2.074 117.679 115.700 -0.158 0.000 2.357 418 S HA 0.034 4.503 4.470 -0.000 0.000 0.221 418 S C 0.750 175.323 174.600 -0.046 0.000 1.031 418 S CA 1.350 59.498 58.200 -0.087 0.000 0.982 418 S CB -0.194 62.967 63.200 -0.065 0.000 0.853 418 S HN 0.734 nan 8.310 nan 0.000 0.458 419 K N -0.180 120.203 120.400 -0.029 0.000 2.498 419 K HA 0.674 4.994 4.320 -0.000 0.000 0.254 419 K C -2.065 174.568 176.600 0.055 0.000 0.933 419 K CA -0.654 55.648 56.287 0.025 0.000 0.806 419 K CB 1.726 34.239 32.500 0.021 0.000 1.301 419 K HN 0.230 nan 8.250 nan 0.000 0.432 420 I N 2.902 123.552 120.570 0.133 0.000 2.478 420 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 420 I C -0.849 175.429 176.117 0.268 0.000 1.042 420 I CA -0.689 60.724 61.300 0.188 0.000 1.067 420 I CB 2.423 40.546 38.000 0.205 0.000 1.233 420 I HN 0.565 nan 8.210 nan 0.000 0.431 421 T N 5.684 120.369 114.554 0.217 0.000 2.771 421 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 421 T C -0.287 174.575 174.700 0.270 0.000 0.982 421 T CA -0.439 61.798 62.100 0.229 0.000 0.978 421 T CB 1.684 70.633 68.868 0.135 0.000 0.930 421 T HN 0.157 nan 8.240 nan 0.000 0.447 422 V N 3.560 123.697 119.914 0.371 0.000 2.448 422 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 422 V C 0.042 176.389 176.094 0.420 0.000 1.025 422 V CA -0.817 61.703 62.300 0.365 0.000 0.859 422 V CB 1.624 33.676 31.823 0.382 0.000 0.988 422 V HN 0.853 nan 8.190 nan 0.000 0.431 423 E N 4.573 124.992 120.200 0.365 0.000 2.187 423 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 423 E C -0.471 176.439 176.600 0.517 0.000 0.896 423 E CA -0.766 55.882 56.400 0.413 0.000 0.766 423 E CB 1.472 31.396 29.700 0.374 0.000 1.142 423 E HN 0.606 nan 8.360 nan 0.000 0.408 424 R N 1.746 122.514 120.500 0.447 0.000 2.541 424 R HA 0.135 4.474 4.340 -0.000 0.000 0.263 424 R C 1.098 177.500 176.300 0.169 0.000 1.112 424 R CA -0.378 55.906 56.100 0.307 0.000 1.170 424 R CB 0.313 30.770 30.300 0.262 0.000 1.167 424 R HN 0.609 nan 8.270 nan 0.000 0.582 425 N N 0.532 119.261 118.700 0.047 0.000 2.550 425 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 425 N C 0.464 175.905 175.510 -0.115 0.000 1.110 425 N CA 0.970 53.933 53.050 -0.144 0.000 0.912 425 N CB -0.134 38.431 38.487 0.130 0.000 0.968 425 N HN 0.577 nan 8.380 nan 0.000 0.448 426 D N -1.538 118.849 120.400 -0.022 0.000 2.340 426 D HA 0.137 4.777 4.640 -0.000 0.000 0.220 426 D C 1.254 177.551 176.300 -0.005 0.000 1.039 426 D CA 0.522 54.520 54.000 -0.003 0.000 0.866 426 D CB -0.492 40.331 40.800 0.039 0.000 0.913 426 D HN 0.329 nan 8.370 nan 0.000 0.523 427 G N -0.164 108.625 108.800 -0.018 0.000 2.176 427 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 427 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 427 G C 0.296 175.221 174.900 0.042 0.000 0.979 427 G CA 0.226 45.331 45.100 0.008 0.000 0.641 427 G HN 0.422 nan 8.290 nan 0.000 0.530 428 S N -0.119 115.621 115.700 0.066 0.000 2.549 428 S HA 0.505 4.975 4.470 -0.000 0.000 0.283 428 S C 0.350 174.971 174.600 0.036 0.000 1.320 428 S CA -0.062 58.145 58.200 0.012 0.000 1.058 428 S CB 2.206 65.447 63.200 0.069 0.000 0.882 428 S HN 0.719 nan 8.310 nan 0.000 0.498 429 V N 4.106 123.917 119.914 -0.171 0.000 2.495 429 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 429 V C -0.943 174.927 176.094 -0.373 0.000 1.031 429 V CA -0.606 61.643 62.300 -0.086 0.000 0.871 429 V CB 1.113 32.914 31.823 -0.036 0.000 0.988 429 V HN 0.763 nan 8.190 nan 0.000 0.432 430 F N 3.053 123.052 119.950 0.082 0.000 2.529 430 F HA 0.552 5.079 4.527 0.000 0.000 0.320 430 F C 0.378 176.107 175.800 -0.119 0.000 1.118 430 F CA -0.649 57.336 58.000 -0.024 0.000 0.915 430 F CB 1.832 40.920 39.000 0.146 0.000 1.161 430 F HN 0.381 nan 8.300 nan 0.000 0.445 431 N N 2.810 121.375 118.700 -0.225 0.000 2.370 431 N HA 0.584 5.323 4.740 -0.000 0.000 0.303 431 N C -1.587 173.576 175.510 -0.579 0.000 1.103 431 N CA -0.442 52.484 53.050 -0.207 0.000 0.848 431 N CB 2.254 40.673 38.487 -0.112 0.000 1.235 431 N HN 0.331 nan 8.380 nan 0.000 0.496 432 F N 0.256 120.258 119.950 0.087 0.000 2.581 432 F HA 0.436 4.963 4.527 0.000 0.000 0.311 432 F C -0.276 175.543 175.800 0.032 0.000 1.113 432 F CA -0.707 57.333 58.000 0.067 0.000 0.935 432 F CB 1.469 40.516 39.000 0.080 0.000 1.232 432 F HN 0.249 nan 8.300 nan 0.000 0.445 433 c N 1.021 119.710 118.600 0.148 0.000 2.802 433 c HA 0.863 5.433 4.570 -0.000 0.000 0.307 433 c C -0.337 173.780 174.090 0.046 0.000 1.222 433 c CA -0.849 55.520 56.329 0.066 0.000 1.580 433 c CB 1.842 44.367 42.510 0.025 0.000 2.119 433 c HN 0.828 nan 8.230 nan 0.000 0.479 434 S N -0.139 115.563 115.700 0.003 0.000 2.564 434 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 434 S C 0.112 174.694 174.600 -0.029 0.000 1.124 434 S CA -0.332 57.859 58.200 -0.014 0.000 0.869 434 S CB 1.299 64.474 63.200 -0.041 0.000 1.105 434 S HN 0.789 nan 8.310 nan 0.000 0.472 435 E N 1.220 121.408 120.200 -0.020 0.000 2.389 435 E HA 0.165 4.514 4.350 -0.000 0.000 0.199 435 E C -0.123 176.463 176.600 -0.023 0.000 0.978 435 E CA 0.284 56.672 56.400 -0.020 0.000 0.912 435 E CB 0.260 29.954 29.700 -0.010 0.000 0.907 435 E HN 0.579 nan 8.360 nan 0.000 0.494 436 E N 0.666 120.854 120.200 -0.021 0.000 2.345 436 E HA 0.204 4.554 4.350 -0.000 0.000 0.259 436 E C -0.360 176.226 176.600 -0.023 0.000 1.117 436 E CA 0.133 56.526 56.400 -0.011 0.000 0.913 436 E CB 1.163 30.868 29.700 0.007 0.000 1.057 436 E HN -0.166 nan 8.360 nan 0.000 0.432 437 T N 0.507 115.065 114.554 0.006 0.000 2.909 437 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 437 T C -1.550 173.204 174.700 0.091 0.000 1.073 437 T CA -0.657 61.455 62.100 0.019 0.000 0.999 437 T CB 0.848 69.713 68.868 -0.006 0.000 1.098 437 T HN 0.324 nan 8.240 nan 0.000 0.477 438 V N 1.935 121.963 119.914 0.191 0.000 3.114 438 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 438 V C -0.219 176.124 176.094 0.415 0.000 1.168 438 V CA -1.462 60.985 62.300 0.244 0.000 1.015 438 V CB 1.641 33.602 31.823 0.231 0.000 1.050 438 V HN 0.966 nan 8.190 nan 0.000 0.433 439 R N 0.999 121.648 120.500 0.249 0.000 2.726 439 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 439 R C 0.417 176.621 176.300 -0.160 0.000 1.097 439 R CA -0.105 56.116 56.100 0.201 0.000 1.198 439 R CB 0.431 30.756 30.300 0.042 0.000 1.114 439 R HN 0.984 nan 8.270 nan 0.000 0.550 440 E N 0.593 120.329 120.200 -0.773 0.000 2.422 440 E HA -0.166 4.184 4.350 -0.000 0.000 0.260 440 E C -0.350 175.772 176.600 -0.798 0.000 1.108 440 E CA -0.378 55.106 56.400 -1.527 0.000 0.943 440 E CB 0.395 29.231 29.700 -1.440 0.000 0.961 440 E HN 0.603 nan 8.360 nan 0.000 0.443 441 D N -0.157 119.717 120.400 -0.877 0.000 2.837 441 D HA -0.159 4.481 4.640 -0.000 0.000 0.230 441 D C -1.288 174.833 176.300 -0.299 0.000 1.152 441 D CA 0.642 54.357 54.000 -0.475 0.000 0.736 441 D CB -0.439 40.262 40.800 -0.164 0.000 1.084 441 D HN 0.248 nan 8.370 nan 0.000 0.429 442 V N 1.508 121.240 119.914 -0.302 0.000 2.540 442 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 442 V C 0.292 176.332 176.094 -0.090 0.000 1.035 442 V CA -0.920 61.300 62.300 -0.133 0.000 0.873 442 V CB 1.856 33.642 31.823 -0.061 0.000 0.992 442 V HN 0.124 nan 8.190 nan 0.000 0.428 443 L N 5.399 126.589 121.223 -0.055 0.000 2.260 443 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 443 L C -0.432 176.454 176.870 0.027 0.000 1.057 443 L CA 0.242 55.067 54.840 -0.025 0.000 0.811 443 L CB 0.882 42.917 42.059 -0.041 0.000 1.184 443 L HN 0.586 nan 8.230 nan 0.000 0.429 444 L N 4.918 126.205 121.223 0.107 0.000 2.272 444 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 444 L C -0.265 176.645 176.870 0.068 0.000 1.032 444 L CA -0.277 54.634 54.840 0.118 0.000 0.810 444 L CB 1.382 43.582 42.059 0.235 0.000 1.205 444 L HN 0.610 nan 8.230 nan 0.000 0.422 445 T N 5.361 119.915 114.554 -0.001 0.000 2.889 445 T HA 0.497 4.847 4.350 -0.000 0.000 0.291 445 T C -0.312 174.386 174.700 -0.004 0.000 0.995 445 T CA -0.245 61.824 62.100 -0.051 0.000 1.092 445 T CB 1.222 70.031 68.868 -0.099 0.000 0.954 445 T HN 0.289 nan 8.240 nan 0.000 0.506 446 L N 3.203 124.428 121.223 0.003 0.000 2.362 446 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 446 L C 0.745 177.722 176.870 0.178 0.000 0.998 446 L CA -0.616 54.275 54.840 0.085 0.000 0.820 446 L CB 2.045 44.179 42.059 0.126 0.000 1.270 446 L HN 0.741 nan 8.230 nan 0.000 0.415 447 T N -0.062 114.617 114.554 0.208 0.000 2.934 447 T HA 0.785 5.134 4.350 -0.000 0.000 0.283 447 T C 0.333 175.229 174.700 0.327 0.000 1.005 447 T CA -0.800 61.458 62.100 0.265 0.000 1.041 447 T CB 1.469 70.412 68.868 0.125 0.000 1.042 447 T HN 0.699 nan 8.240 nan 0.000 0.505 448 A N 0.682 123.649 122.820 0.245 0.000 2.520 448 A HA 0.504 4.824 4.320 -0.000 0.000 0.235 448 A C 0.893 178.425 177.584 -0.087 0.000 1.065 448 A CA -0.343 51.607 52.037 -0.145 0.000 0.764 448 A CB -1.151 17.768 19.000 -0.135 0.000 1.002 448 A HN 1.565 nan 8.150 nan 0.000 0.502 449 c N 0.000 118.502 118.600 -0.164 0.000 2.653 449 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 449 c CA 0.000 56.275 56.329 -0.090 0.000 1.963 449 c CB 0.000 42.483 42.510 -0.046 0.000 2.134 449 c HN 0.000 nan 8.230 nan 0.000 0.568