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 2gwn_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKILLRN ALITNEGKTF PGSVXIDGAF ISRIIEGELP ADDNLSADEV DATA SEQUENCE IECSGLRLFP GCIDDQVHFR EPGLTHKATI ASESRAAVAG GVTSFXDXPN DATA SEQUENCE TNPPTTXWER LLEKRQIGAD TAWANYGFFF GGTNDNIDEI KRVDKHLVPG DATA SEQUENCE LXLFLGSSTG NXLVDNKETL EKIFGECDLL IATHCEKEEI IRANKEHYKA DATA SEQUENCE KYGNDLDIHF HPLIRSEEAC YRSSAEAVEL AERXNARLHI LHLSTEKELS DATA SEQUENCE LFRNDIPTAQ KRITSEVCVH HLWFSDTDYG RLGNRIKWNP AIKKESDREA DATA SEQUENCE LRAAVRNGRI DIIATDHAPH LLREKEGSCL QAASGGPLVQ HSLLALLELC DATA SEQUENCE NQGIFSIEEI VSKTAHIPAT LFAIEKRGYI RPGYYADLVL VDPSSPHTVS DATA SEQUENCE ADNILSLCGW SPFEGFTFSH SVAYTFVNGC LAYAKGRLAE SRPTVHPLFF DATA SEQUENCE N 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.602 174.600 0.003 0.000 1.055 -2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 1.194 119.905 118.700 0.019 0.000 2.514 -1 N HA 0.720 5.476 4.740 0.026 0.000 0.277 -1 N C -0.285 175.245 175.510 0.034 0.000 1.126 -1 N CA 0.090 53.161 53.050 0.035 0.000 0.978 -1 N CB 1.015 39.537 38.487 0.059 0.000 1.106 -1 N HN 0.841 nan 8.380 nan 0.000 0.461 3 I N 3.610 124.155 120.570 -0.042 0.000 2.406 3 I HA 0.317 4.503 4.170 0.026 0.000 0.290 3 I C -0.919 175.134 176.117 -0.107 0.000 0.999 3 I CA -1.118 60.142 61.300 -0.067 0.000 1.124 3 I CB 1.486 39.437 38.000 -0.083 0.000 1.289 3 I HN 0.331 nan 8.210 nan 0.000 0.441 4 L N 7.963 129.133 121.223 -0.087 0.000 2.272 4 L HA 0.469 4.824 4.340 0.026 0.000 0.289 4 L C -0.778 176.021 176.870 -0.117 0.000 1.032 4 L CA -0.123 54.663 54.840 -0.090 0.000 0.810 4 L CB 0.900 42.928 42.059 -0.053 0.000 1.205 4 L HN 0.443 nan 8.230 nan 0.000 0.422 5 L N 6.040 127.174 121.223 -0.147 0.000 2.282 5 L HA 0.454 4.810 4.340 0.026 0.000 0.287 5 L C 0.272 177.088 176.870 -0.090 0.000 1.075 5 L CA -0.199 54.552 54.840 -0.148 0.000 0.839 5 L CB 0.322 42.266 42.059 -0.192 0.000 1.219 5 L HN 0.618 nan 8.230 nan 0.000 0.434 6 R N 4.334 124.792 120.500 -0.069 0.000 2.265 6 R HA 0.215 4.571 4.340 0.026 0.000 0.319 6 R C -0.138 176.145 176.300 -0.029 0.000 1.006 6 R CA -0.468 55.608 56.100 -0.041 0.000 0.880 6 R CB 0.530 30.812 30.300 -0.031 0.000 1.077 6 R HN 0.615 nan 8.270 nan 0.000 0.454 7 N N 1.182 119.871 118.700 -0.019 0.000 2.738 7 N HA -0.208 4.548 4.740 0.026 0.000 0.249 7 N C -0.904 174.593 175.510 -0.022 0.000 1.047 7 N CA 1.141 54.185 53.050 -0.011 0.000 0.707 7 N CB -1.273 37.214 38.487 -0.000 0.000 0.937 7 N HN 0.707 nan 8.380 nan 0.000 0.545 8 A N -0.363 122.431 122.820 -0.044 0.000 2.280 8 A HA 0.575 4.911 4.320 0.026 0.000 0.268 8 A C 0.514 178.048 177.584 -0.084 0.000 1.111 8 A CA -0.367 51.632 52.037 -0.065 0.000 0.814 8 A CB 0.450 19.396 19.000 -0.091 0.000 1.093 8 A HN 0.299 nan 8.150 nan 0.000 0.498 9 L N 1.220 122.386 121.223 -0.096 0.000 2.270 9 L HA 0.460 4.816 4.340 0.026 0.000 0.286 9 L C -0.584 176.171 176.870 -0.191 0.000 1.059 9 L CA 0.045 54.815 54.840 -0.116 0.000 0.839 9 L CB -0.148 41.885 42.059 -0.043 0.000 1.221 9 L HN 0.485 nan 8.230 nan 0.000 0.431 10 I N 3.900 124.231 120.570 -0.399 0.000 2.428 10 I HA 0.268 4.454 4.170 0.026 0.000 0.289 10 I C 0.167 176.045 176.117 -0.399 0.000 1.019 10 I CA -0.121 60.890 61.300 -0.480 0.000 1.351 10 I CB 1.196 38.703 38.000 -0.822 0.000 1.412 10 I HN 0.500 nan 8.210 nan 0.000 0.513 11 T N 5.368 119.913 114.554 -0.014 0.000 2.786 11 T HA 0.412 4.778 4.350 0.026 0.000 0.283 11 T C -0.667 174.129 174.700 0.161 0.000 0.992 11 T CA -0.718 61.442 62.100 0.100 0.000 0.954 11 T CB 0.790 69.757 68.868 0.166 0.000 0.934 11 T HN 0.602 nan 8.240 nan 0.000 0.440 12 N N 1.873 120.727 118.700 0.257 0.000 2.452 12 N HA 0.198 4.954 4.740 0.026 0.000 0.277 12 N C -1.017 174.713 175.510 0.367 0.000 1.078 12 N CA -0.511 52.759 53.050 0.366 0.000 0.947 12 N CB 1.144 39.830 38.487 0.332 0.000 1.655 12 N HN 0.631 nan 8.380 nan 0.000 0.490 13 E N 2.232 122.704 120.200 0.453 0.000 2.297 13 E HA -0.231 4.135 4.350 0.026 0.000 0.228 13 E C 0.559 177.264 176.600 0.176 0.000 1.213 13 E CA 0.898 57.406 56.400 0.181 0.000 0.712 13 E CB -1.531 28.189 29.700 0.033 0.000 1.202 13 E HN 1.081 nan 8.360 nan 0.000 0.376 14 G N -0.193 108.726 108.800 0.197 0.000 2.176 14 G HA2 -0.345 3.630 3.960 0.026 0.000 0.253 14 G HA3 -0.345 3.630 3.960 0.026 0.000 0.253 14 G C 0.104 175.086 174.900 0.136 0.000 0.979 14 G CA 0.723 45.901 45.100 0.130 0.000 0.641 14 G HN 0.264 nan 8.290 nan 0.000 0.530 15 K N 0.318 120.838 120.400 0.199 0.000 2.316 15 K HA 0.645 4.981 4.320 0.026 0.000 0.251 15 K C -0.906 175.906 176.600 0.353 0.000 0.934 15 K CA -0.542 55.900 56.287 0.259 0.000 0.802 15 K CB 2.038 34.698 32.500 0.266 0.000 1.171 15 K HN 0.052 nan 8.250 nan 0.000 0.426 16 T N 3.019 117.757 114.554 0.308 0.000 2.812 16 T HA 0.639 5.005 4.350 0.026 0.000 0.282 16 T C -1.104 173.771 174.700 0.292 0.000 0.990 16 T CA -0.688 61.536 62.100 0.207 0.000 0.960 16 T CB 0.159 69.101 68.868 0.123 0.000 0.948 16 T HN 0.507 nan 8.240 nan 0.000 0.438 17 F N 1.102 121.093 119.950 0.069 0.000 2.665 17 F HA 0.666 5.205 4.527 0.020 0.000 0.308 17 F C -3.370 172.458 175.800 0.046 0.000 1.112 17 F CA -3.006 55.025 58.000 0.051 0.000 0.972 17 F CB 0.436 39.460 39.000 0.040 0.000 1.295 17 F HN 0.209 nan 8.300 nan 0.000 0.440 18 P HA 0.469 nan 4.420 nan 0.000 0.268 18 P C -0.152 177.219 177.300 0.118 0.000 1.204 18 P CA 0.310 63.441 63.100 0.051 0.000 0.768 18 P CB 1.085 32.832 31.700 0.077 0.000 0.842 19 G N 0.595 109.407 108.800 0.020 0.000 2.451 19 G HA2 0.492 4.468 3.960 0.026 0.000 0.292 19 G HA3 0.492 4.468 3.960 0.026 0.000 0.292 19 G C -1.567 173.342 174.900 0.016 0.000 1.427 19 G CA -0.401 44.751 45.100 0.087 0.000 0.792 19 G HN 0.324 nan 8.290 nan 0.000 0.498 20 S N -1.488 114.234 115.700 0.037 0.000 2.566 20 S HA 0.866 5.352 4.470 0.026 0.000 0.298 20 S C -0.256 174.346 174.600 0.003 0.000 1.083 20 S CA -0.605 57.595 58.200 -0.001 0.000 0.978 20 S CB 1.990 65.188 63.200 -0.003 0.000 1.073 20 S HN 0.718 nan 8.310 nan 0.000 0.491 24 D N 4.805 125.224 120.400 0.030 0.000 2.454 24 D HA 0.582 5.238 4.640 0.026 0.000 0.247 24 D C 0.600 176.953 176.300 0.088 0.000 1.129 24 D CA 1.222 55.251 54.000 0.049 0.000 0.877 24 D CB 1.580 42.410 40.800 0.051 0.000 1.082 24 D HN 0.877 nan 8.370 nan 0.000 0.537 25 G N 3.461 112.297 108.800 0.059 0.000 2.591 25 G HA2 -0.324 3.652 3.960 0.026 0.000 0.298 25 G HA3 -0.324 3.652 3.960 0.026 0.000 0.298 25 G C 1.050 175.960 174.900 0.016 0.000 1.195 25 G CA 0.731 45.867 45.100 0.060 0.000 0.989 25 G HN 0.942 nan 8.290 nan 0.000 0.551 26 A N -0.563 122.216 122.820 -0.068 0.000 2.208 26 A HA 0.630 4.966 4.320 0.026 0.000 0.209 26 A C 0.630 177.928 177.584 -0.476 0.000 1.161 26 A CA 1.106 52.975 52.037 -0.280 0.000 0.782 26 A CB -0.155 18.608 19.000 -0.394 0.000 0.816 26 A HN 0.656 nan 8.150 nan 0.000 0.477 27 F N -1.214 118.735 119.950 -0.002 0.000 2.556 27 F HA 0.554 5.097 4.527 0.025 0.000 0.327 27 F C 0.154 175.938 175.800 -0.027 0.000 1.059 27 F CA -1.246 56.719 58.000 -0.059 0.000 0.953 27 F CB 1.200 40.111 39.000 -0.147 0.000 1.227 27 F HN -0.157 nan 8.300 nan 0.000 0.478 28 I N 1.504 122.197 120.570 0.206 0.000 2.471 28 I HA 0.068 4.254 4.170 0.026 0.000 0.286 28 I C 0.946 177.119 176.117 0.094 0.000 1.079 28 I CA 0.323 61.690 61.300 0.112 0.000 1.398 28 I CB 1.014 39.080 38.000 0.110 0.000 1.403 28 I HN 0.791 nan 8.210 nan 0.000 0.530 29 S N 6.150 121.879 115.700 0.048 0.000 2.499 29 S HA 0.284 4.769 4.470 0.026 0.000 0.225 29 S C 0.801 175.405 174.600 0.007 0.000 1.050 29 S CA -0.201 58.012 58.200 0.023 0.000 0.928 29 S CB 0.522 63.731 63.200 0.015 0.000 0.803 29 S HN 0.652 nan 8.310 nan 0.000 0.506 30 R N -0.261 120.244 120.500 0.008 0.000 2.604 30 R HA 0.564 4.919 4.340 0.026 0.000 0.270 30 R C -2.294 174.016 176.300 0.017 0.000 1.052 30 R CA -0.592 55.512 56.100 0.006 0.000 0.902 30 R CB 1.725 32.024 30.300 -0.000 0.000 1.233 30 R HN 0.239 nan 8.270 nan 0.000 0.455 31 I N 3.823 124.411 120.570 0.031 0.000 2.406 31 I HA 0.372 4.558 4.170 0.026 0.000 0.290 31 I C -0.579 175.578 176.117 0.067 0.000 0.999 31 I CA -0.338 61.003 61.300 0.068 0.000 1.124 31 I CB 1.717 39.788 38.000 0.117 0.000 1.289 31 I HN 0.387 nan 8.210 nan 0.000 0.441 32 I N 5.804 126.420 120.570 0.077 0.000 2.390 32 I HA 0.285 4.471 4.170 0.026 0.000 0.283 32 I C 0.152 176.331 176.117 0.104 0.000 1.016 32 I CA -0.400 60.937 61.300 0.061 0.000 1.151 32 I CB 0.752 38.772 38.000 0.034 0.000 1.293 32 I HN 0.493 nan 8.210 nan 0.000 0.458 33 E N 4.435 124.696 120.200 0.103 0.000 2.392 33 E HA 0.500 4.865 4.350 0.026 0.000 0.264 33 E C 0.704 177.370 176.600 0.111 0.000 1.024 33 E CA 0.460 56.950 56.400 0.149 0.000 0.903 33 E CB 0.667 30.389 29.700 0.037 0.000 0.963 33 E HN 0.854 nan 8.360 nan 0.000 0.432 34 G N 2.236 111.122 108.800 0.144 0.000 2.526 34 G HA2 -0.226 3.750 3.960 0.026 0.000 0.250 34 G HA3 -0.226 3.750 3.960 0.026 0.000 0.250 34 G C -0.960 173.981 174.900 0.068 0.000 1.289 34 G CA -0.528 44.627 45.100 0.091 0.000 0.947 34 G HN 0.598 nan 8.290 nan 0.000 0.517 35 E N -0.043 120.185 120.200 0.046 0.000 2.113 35 E HA 0.525 4.891 4.350 0.026 0.000 0.273 35 E C 0.426 177.041 176.600 0.024 0.000 0.924 35 E CA -0.706 55.713 56.400 0.032 0.000 0.764 35 E CB 0.524 30.241 29.700 0.028 0.000 1.104 35 E HN 0.516 nan 8.360 nan 0.000 0.406 36 L N 6.435 127.669 121.223 0.019 0.000 2.499 36 L HA 0.146 4.502 4.340 0.026 0.000 0.273 36 L C -1.897 174.979 176.870 0.010 0.000 1.195 36 L CA -1.530 53.318 54.840 0.012 0.000 0.882 36 L CB 0.102 42.165 42.059 0.007 0.000 1.133 36 L HN 0.487 nan 8.230 nan 0.000 0.483 37 P HA -0.025 nan 4.420 nan 0.000 0.270 37 P C 0.311 177.614 177.300 0.006 0.000 1.227 37 P CA -0.080 63.025 63.100 0.008 0.000 0.788 37 P CB 0.625 32.329 31.700 0.007 0.000 0.926 38 A N 1.323 124.147 122.820 0.006 0.000 1.896 38 A HA -0.277 4.059 4.320 0.026 0.000 0.220 38 A C 1.896 179.482 177.584 0.004 0.000 1.206 38 A CA 2.482 54.522 52.037 0.006 0.000 0.647 38 A CB -1.446 17.558 19.000 0.006 0.000 0.828 38 A HN 0.568 nan 8.150 nan 0.000 0.455 39 D N -0.721 119.681 120.400 0.004 0.000 2.355 39 D HA 0.023 4.679 4.640 0.026 0.000 0.218 39 D C -0.429 175.872 176.300 0.001 0.000 1.004 39 D CA 0.130 54.132 54.000 0.003 0.000 0.880 39 D CB -0.083 40.719 40.800 0.003 0.000 0.911 39 D HN 0.305 nan 8.370 nan 0.000 0.528 40 D N -0.036 120.365 120.400 0.001 0.000 2.373 40 D HA 0.176 4.832 4.640 0.026 0.000 0.227 40 D C -0.024 176.275 176.300 -0.002 0.000 1.091 40 D CA -0.264 53.736 54.000 0.000 0.000 0.840 40 D CB 0.379 41.180 40.800 0.002 0.000 1.060 40 D HN -0.152 nan 8.370 nan 0.000 0.502 41 N N 3.502 122.199 118.700 -0.004 0.000 2.200 41 N HA 0.117 4.873 4.740 0.026 0.000 0.224 41 N C 0.414 175.919 175.510 -0.009 0.000 1.179 41 N CA -0.143 52.902 53.050 -0.007 0.000 0.877 41 N CB 0.500 38.983 38.487 -0.007 0.000 1.072 41 N HN 0.513 nan 8.380 nan 0.000 0.519 42 L N 0.509 121.728 121.223 -0.006 0.000 3.839 42 L HA -0.311 4.045 4.340 0.026 0.000 0.416 42 L C -0.195 176.671 176.870 -0.007 0.000 1.195 42 L CA 0.178 55.014 54.840 -0.007 0.000 0.946 42 L CB -2.447 39.607 42.059 -0.008 0.000 1.891 42 L HN 0.066 nan 8.230 nan 0.000 0.963 43 S N -2.393 113.304 115.700 -0.006 0.000 3.587 43 S HA -0.200 4.286 4.470 0.026 0.000 0.337 43 S C 0.972 175.568 174.600 -0.006 0.000 1.119 43 S CA 0.873 59.070 58.200 -0.005 0.000 0.976 43 S CB -0.941 62.256 63.200 -0.004 0.000 0.922 43 S HN 1.073 nan 8.310 nan 0.000 0.503 44 A N 0.754 123.568 122.820 -0.009 0.000 2.483 44 A HA 0.311 4.647 4.320 0.026 0.000 0.238 44 A C 1.203 178.783 177.584 -0.006 0.000 1.070 44 A CA 0.153 52.183 52.037 -0.011 0.000 0.770 44 A CB 0.244 19.232 19.000 -0.019 0.000 1.008 44 A HN 0.354 nan 8.150 nan 0.000 0.497 45 D N -0.033 120.364 120.400 -0.004 0.000 2.194 45 D HA 0.009 4.665 4.640 0.026 0.000 0.204 45 D C 0.538 176.840 176.300 0.003 0.000 0.964 45 D CA 1.333 55.334 54.000 0.002 0.000 0.846 45 D CB 0.384 41.188 40.800 0.006 0.000 0.962 45 D HN 0.760 nan 8.370 nan 0.000 0.490 46 E N -0.070 120.130 120.200 -0.001 0.000 2.343 46 E HA 0.402 4.768 4.350 0.026 0.000 0.278 46 E C -1.737 174.855 176.600 -0.013 0.000 0.910 46 E CA -0.531 55.870 56.400 0.002 0.000 0.757 46 E CB 2.572 32.282 29.700 0.016 0.000 1.218 46 E HN -0.312 nan 8.360 nan 0.000 0.435 47 V N 4.519 124.425 119.914 -0.014 0.000 2.540 47 V HA 0.478 4.614 4.120 0.026 0.000 0.302 47 V C -0.459 175.612 176.094 -0.038 0.000 1.035 47 V CA -0.698 61.584 62.300 -0.029 0.000 0.873 47 V CB 1.614 33.425 31.823 -0.020 0.000 0.992 47 V HN 0.588 nan 8.190 nan 0.000 0.428 48 I N 3.752 124.277 120.570 -0.075 0.000 2.355 48 I HA 0.342 4.527 4.170 0.026 0.000 0.288 48 I C 0.259 176.324 176.117 -0.088 0.000 0.999 48 I CA -0.267 60.963 61.300 -0.117 0.000 1.163 48 I CB 1.461 39.301 38.000 -0.266 0.000 1.316 48 I HN 0.516 nan 8.210 nan 0.000 0.454 49 E N 5.326 125.503 120.200 -0.037 0.000 2.265 49 E HA 0.069 4.435 4.350 0.026 0.000 0.272 49 E C -0.122 176.482 176.600 0.007 0.000 1.067 49 E CA 0.117 56.511 56.400 -0.009 0.000 0.900 49 E CB 1.048 30.757 29.700 0.014 0.000 1.017 49 E HN 0.646 nan 8.360 nan 0.000 0.431 50 C N 2.357 121.653 119.300 -0.006 0.000 3.000 50 C HA 0.096 4.572 4.460 0.026 0.000 0.286 50 C C 1.280 176.277 174.990 0.012 0.000 1.343 50 C CA -0.454 58.570 59.018 0.010 0.000 1.742 50 C CB -0.730 26.995 27.740 -0.025 0.000 2.200 50 C HN 0.603 nan 8.230 nan 0.000 0.621 51 S N 0.779 116.486 115.700 0.013 0.000 2.544 51 S HA 0.378 4.864 4.470 0.026 0.000 0.290 51 S C 1.391 176.001 174.600 0.017 0.000 1.276 51 S CA 1.621 59.828 58.200 0.011 0.000 1.075 51 S CB 0.032 63.240 63.200 0.013 0.000 0.849 51 S HN 1.289 nan 8.310 nan 0.000 0.494 52 G N 3.375 112.181 108.800 0.010 0.000 2.195 52 G HA2 -0.195 3.781 3.960 0.026 0.000 0.246 52 G HA3 -0.195 3.781 3.960 0.026 0.000 0.246 52 G C -0.012 174.893 174.900 0.008 0.000 0.984 52 G CA 0.294 45.401 45.100 0.011 0.000 0.633 52 G HN 0.748 nan 8.290 nan 0.000 0.525 53 L N 0.388 121.613 121.223 0.004 0.000 2.344 53 L HA 0.683 5.039 4.340 0.026 0.000 0.272 53 L C 0.810 177.640 176.870 -0.067 0.000 1.035 53 L CA -1.119 53.714 54.840 -0.012 0.000 0.807 53 L CB 1.267 43.342 42.059 0.026 0.000 1.237 53 L HN 0.052 nan 8.230 nan 0.000 0.442 54 R N 1.798 122.212 120.500 -0.143 0.000 2.407 54 R HA 0.563 4.919 4.340 0.026 0.000 0.303 54 R C -1.141 174.852 176.300 -0.511 0.000 0.981 54 R CA -0.878 55.050 56.100 -0.287 0.000 0.905 54 R CB 1.861 31.991 30.300 -0.284 0.000 1.099 54 R HN 0.261 nan 8.270 nan 0.000 0.459 55 L N 3.915 124.897 121.223 -0.402 0.000 2.305 55 L HA 0.529 4.885 4.340 0.026 0.000 0.284 55 L C -1.570 175.210 176.870 -0.149 0.000 1.013 55 L CA -0.294 54.362 54.840 -0.306 0.000 0.819 55 L CB 0.770 42.744 42.059 -0.143 0.000 1.227 55 L HN 0.384 nan 8.230 nan 0.000 0.417 56 F N 4.946 124.890 119.950 -0.009 0.000 2.579 56 F HA 0.741 5.284 4.527 0.027 0.000 0.324 56 F C -2.142 173.661 175.800 0.005 0.000 1.058 56 F CA -2.848 55.137 58.000 -0.025 0.000 0.944 56 F CB 0.691 39.659 39.000 -0.053 0.000 1.245 56 F HN 0.360 nan 8.300 nan 0.000 0.477 57 P HA 0.153 nan 4.420 nan 0.000 0.271 57 P C -0.026 177.353 177.300 0.132 0.000 1.218 57 P CA -0.138 63.051 63.100 0.149 0.000 0.780 57 P CB 0.532 32.299 31.700 0.111 0.000 0.901 58 G N 1.958 110.833 108.800 0.125 0.000 2.484 58 G HA2 0.102 4.077 3.960 0.026 0.000 0.235 58 G HA3 0.102 4.077 3.960 0.026 0.000 0.235 58 G C 0.096 175.026 174.900 0.050 0.000 1.282 58 G CA -0.411 44.750 45.100 0.101 0.000 0.857 58 G HN 0.598 nan 8.290 nan 0.000 0.571 59 C N 1.057 120.374 119.300 0.028 0.000 2.662 59 C HA 0.293 4.769 4.460 0.026 0.000 0.420 59 C C 0.800 175.797 174.990 0.011 0.000 1.314 59 C CA -0.217 58.795 59.018 -0.009 0.000 1.963 59 C CB -0.697 27.027 27.740 -0.026 0.000 2.686 59 C HN 0.495 nan 8.230 nan 0.000 0.609 60 I N 2.861 123.433 120.570 0.004 0.000 2.382 60 I HA 0.203 4.389 4.170 0.026 0.000 0.285 60 I C -0.288 175.844 176.117 0.025 0.000 1.007 60 I CA 0.169 61.479 61.300 0.015 0.000 1.142 60 I CB 0.778 38.793 38.000 0.025 0.000 1.289 60 I HN 0.603 nan 8.210 nan 0.000 0.453 61 D N 6.385 126.804 120.400 0.032 0.000 2.329 61 D HA 0.050 4.706 4.640 0.026 0.000 0.232 61 D C 0.517 176.831 176.300 0.023 0.000 1.088 61 D CA -0.214 53.813 54.000 0.044 0.000 0.835 61 D CB 1.381 42.218 40.800 0.062 0.000 1.078 61 D HN 0.568 nan 8.370 nan 0.000 0.495 62 D N 2.584 123.014 120.400 0.049 0.000 2.349 62 D HA -0.087 4.569 4.640 0.026 0.000 0.224 62 D C -0.016 176.325 176.300 0.068 0.000 1.029 62 D CA 0.228 54.239 54.000 0.019 0.000 0.879 62 D CB 0.143 41.032 40.800 0.149 0.000 0.906 62 D HN 0.407 nan 8.370 nan 0.000 0.528 63 Q N 0.595 120.417 119.800 0.036 0.000 2.759 63 Q HA 0.377 4.733 4.340 0.026 0.000 0.225 63 Q C -1.688 174.302 176.000 -0.016 0.000 0.823 63 Q CA -0.575 55.216 55.803 -0.020 0.000 0.828 63 Q CB 1.614 30.363 28.738 0.017 0.000 1.425 63 Q HN 0.076 nan 8.270 nan 0.000 0.449 64 V N -0.478 119.338 119.914 -0.164 0.000 3.102 64 V HA 0.694 4.830 4.120 0.026 0.000 0.312 64 V C -1.172 174.723 176.094 -0.330 0.000 1.135 64 V CA -0.677 61.524 62.300 -0.165 0.000 1.022 64 V CB 2.385 33.911 31.823 -0.494 0.000 1.056 64 V HN 0.740 nan 8.190 nan 0.000 0.436 65 H N 3.311 122.459 119.070 0.130 0.000 2.953 65 H HA 0.447 5.019 4.556 0.026 0.000 0.290 65 H C -0.917 174.612 175.328 0.335 0.000 1.113 65 H CA -0.403 55.748 56.048 0.171 0.000 1.454 65 H CB 1.273 31.126 29.762 0.151 0.000 1.525 65 H HN 0.677 nan 8.280 nan 0.000 0.505 66 F N 1.623 121.655 119.950 0.136 0.000 2.732 66 F HA 0.090 4.633 4.527 0.026 0.000 0.303 66 F C 1.002 176.821 175.800 0.031 0.000 1.110 66 F CA -0.244 57.785 58.000 0.049 0.000 1.355 66 F CB 0.048 39.019 39.000 -0.048 0.000 1.081 66 F HN 0.418 nan 8.300 nan 0.000 0.565 67 R N 0.350 120.985 120.500 0.225 0.000 3.951 67 R HA -0.249 4.107 4.340 0.026 0.000 0.352 67 R C 0.017 176.357 176.300 0.067 0.000 1.178 67 R CA 0.672 56.825 56.100 0.088 0.000 0.949 67 R CB -2.481 27.805 30.300 -0.023 0.000 1.452 67 R HN 0.498 nan 8.270 nan 0.000 0.540 68 E N 0.932 121.198 120.200 0.109 0.000 2.246 68 E HA 0.431 4.797 4.350 0.026 0.000 0.266 68 E C -2.483 174.146 176.600 0.048 0.000 0.880 68 E CA -2.141 54.300 56.400 0.068 0.000 0.762 68 E CB 2.553 32.297 29.700 0.074 0.000 1.180 68 E HN -0.156 nan 8.360 nan 0.000 0.416 69 P HA 0.264 nan 4.420 nan 0.000 0.279 69 P C 0.482 177.794 177.300 0.020 0.000 1.252 69 P CA 0.533 63.636 63.100 0.005 0.000 0.811 69 P CB 1.338 33.028 31.700 -0.017 0.000 1.035 70 G N 0.729 109.544 108.800 0.025 0.000 2.194 70 G HA2 -0.204 3.772 3.960 0.026 0.000 0.236 70 G HA3 -0.204 3.772 3.960 0.026 0.000 0.236 70 G C 0.258 175.195 174.900 0.062 0.000 0.987 70 G CA 0.116 45.239 45.100 0.038 0.000 0.635 70 G HN 0.484 nan 8.290 nan 0.000 0.520 71 L N 1.736 122.983 121.223 0.039 0.000 3.288 71 L HA 0.270 4.626 4.340 0.026 0.000 0.293 71 L C 2.105 178.902 176.870 -0.122 0.000 1.294 71 L CA 0.616 55.456 54.840 -0.001 0.000 1.006 71 L CB 0.650 42.688 42.059 -0.035 0.000 1.407 71 L HN 0.302 nan 8.230 nan 0.000 0.592 72 T N -4.389 110.162 114.554 -0.006 0.000 3.113 72 T HA -0.146 4.219 4.350 0.026 0.000 0.263 72 T C 1.818 176.504 174.700 -0.023 0.000 1.143 72 T CA 0.906 62.991 62.100 -0.025 0.000 1.090 72 T CB -0.465 68.411 68.868 0.014 0.000 0.922 72 T HN 0.519 nan 8.240 nan 0.000 0.521 73 H N 1.568 120.643 119.070 0.007 0.000 2.491 73 H HA 0.114 4.686 4.556 0.027 0.000 0.290 73 H C 1.582 176.917 175.328 0.011 0.000 1.050 73 H CA 0.993 57.046 56.048 0.008 0.000 1.309 73 H CB -0.245 29.524 29.762 0.013 0.000 1.392 73 H HN 0.426 nan 8.280 nan 0.000 0.554 74 K N 0.698 120.796 120.400 -0.504 0.000 2.186 74 K HA 0.375 4.711 4.320 0.026 0.000 0.202 74 K C 0.589 177.089 176.600 -0.167 0.000 1.052 74 K CA 0.747 56.847 56.287 -0.311 0.000 0.965 74 K CB 0.563 32.837 32.500 -0.376 0.000 0.746 74 K HN 0.363 nan 8.250 nan 0.000 0.457 75 A N 0.552 123.283 122.820 -0.148 0.000 2.549 75 A HA 0.371 4.707 4.320 0.026 0.000 0.297 75 A C -0.971 176.558 177.584 -0.093 0.000 0.983 75 A CA -0.811 51.153 52.037 -0.122 0.000 0.654 75 A CB 0.687 19.619 19.000 -0.114 0.000 1.319 75 A HN 0.102 nan 8.150 nan 0.000 0.428 76 T N -1.357 113.126 114.554 -0.119 0.000 2.887 76 T HA 0.667 5.033 4.350 0.026 0.000 0.292 76 T C 1.014 175.634 174.700 -0.133 0.000 1.087 76 T CA -0.121 61.934 62.100 -0.074 0.000 1.009 76 T CB 0.857 69.694 68.868 -0.051 0.000 1.203 76 T HN 0.622 nan 8.240 nan 0.000 0.518 77 I N 0.929 121.502 120.570 0.006 0.000 2.208 77 I HA -0.116 4.070 4.170 0.026 0.000 0.245 77 I C 2.996 179.065 176.117 -0.080 0.000 1.097 77 I CA 1.778 63.118 61.300 0.066 0.000 1.363 77 I CB -0.660 37.509 38.000 0.281 0.000 1.051 77 I HN 0.897 nan 8.210 nan 0.000 0.413 78 A N 0.660 123.465 122.820 -0.026 0.000 1.865 78 A HA -0.268 4.067 4.320 0.026 0.000 0.217 78 A C 2.519 179.974 177.584 -0.214 0.000 1.191 78 A CA 2.528 54.555 52.037 -0.017 0.000 0.623 78 A CB -1.023 17.997 19.000 0.034 0.000 0.826 78 A HN 0.528 nan 8.150 nan 0.000 0.444 79 S N -0.497 115.051 115.700 -0.254 0.000 2.368 79 S HA -0.133 4.352 4.470 0.026 0.000 0.224 79 S C 1.547 175.878 174.600 -0.449 0.000 1.029 79 S CA 1.451 59.465 58.200 -0.310 0.000 0.988 79 S CB -0.307 62.758 63.200 -0.225 0.000 0.838 79 S HN 0.530 nan 8.310 nan 0.000 0.462 80 E N 1.812 121.606 120.200 -0.677 0.000 2.250 80 E HA 0.056 4.422 4.350 0.026 0.000 0.192 80 E C 2.407 178.357 176.600 -1.085 0.000 0.986 80 E CA 1.040 56.817 56.400 -1.038 0.000 0.849 80 E CB -0.474 28.216 29.700 -1.684 0.000 0.797 80 E HN 0.803 nan 8.360 nan 0.000 0.482 81 S N 0.687 115.889 115.700 -0.829 0.000 2.436 81 S HA -0.002 4.484 4.470 0.026 0.000 0.228 81 S C 1.973 176.461 174.600 -0.186 0.000 1.014 81 S CA 0.245 58.251 58.200 -0.324 0.000 0.950 81 S CB -0.073 63.167 63.200 0.068 0.000 0.784 81 S HN 0.094 nan 8.310 nan 0.000 0.504 82 R N 1.467 121.752 120.500 -0.358 0.000 2.066 82 R HA 0.117 4.473 4.340 0.026 0.000 0.232 82 R C 2.773 178.843 176.300 -0.384 0.000 1.131 82 R CA 1.315 57.133 56.100 -0.471 0.000 0.955 82 R CB -0.792 29.077 30.300 -0.718 0.000 0.851 82 R HN 0.544 nan 8.270 nan 0.000 0.432 83 A N 1.195 123.774 122.820 -0.402 0.000 1.940 83 A HA -0.154 4.181 4.320 0.026 0.000 0.219 83 A C 2.342 179.698 177.584 -0.380 0.000 1.176 83 A CA 1.779 53.590 52.037 -0.378 0.000 0.631 83 A CB -0.661 18.128 19.000 -0.352 0.000 0.814 83 A HN 0.423 nan 8.150 nan 0.000 0.446 84 A N 0.020 122.637 122.820 -0.339 0.000 1.858 84 A HA -0.033 4.303 4.320 0.026 0.000 0.216 84 A C 2.359 179.828 177.584 -0.193 0.000 1.190 84 A CA 2.385 54.290 52.037 -0.220 0.000 0.617 84 A CB -1.375 17.583 19.000 -0.070 0.000 0.827 84 A HN 1.191 nan 8.150 nan 0.000 0.443 85 V N -2.234 117.590 119.914 -0.149 0.000 2.490 85 V HA -0.093 4.043 4.120 0.026 0.000 0.250 85 V C 2.478 178.329 176.094 -0.405 0.000 1.061 85 V CA 1.945 64.165 62.300 -0.133 0.000 1.064 85 V CB -1.534 30.313 31.823 0.040 0.000 0.670 85 V HN 0.539 nan 8.190 nan 0.000 0.461 86 A N 1.050 123.475 122.820 -0.657 0.000 2.019 86 A HA 0.144 4.480 4.320 0.026 0.000 0.219 86 A C 2.180 179.259 177.584 -0.841 0.000 1.164 86 A CA 1.532 52.788 52.037 -1.301 0.000 0.644 86 A CB -1.102 17.319 19.000 -0.965 0.000 0.805 86 A HN 0.813 nan 8.150 nan 0.000 0.449 87 G N -2.136 106.349 108.800 -0.524 0.000 3.141 87 G HA2 0.386 4.362 3.960 0.026 0.000 0.218 87 G HA3 0.386 4.362 3.960 0.026 0.000 0.218 87 G C 1.070 175.822 174.900 -0.248 0.000 1.170 87 G CA 0.427 45.291 45.100 -0.393 0.000 0.769 87 G HN 1.541 nan 8.290 nan 0.000 0.546 88 G N -0.952 107.724 108.800 -0.206 0.000 2.148 88 G HA2 -0.247 3.729 3.960 0.026 0.000 0.254 88 G HA3 -0.247 3.729 3.960 0.026 0.000 0.254 88 G C 0.166 175.051 174.900 -0.026 0.000 0.981 88 G CA 0.206 45.262 45.100 -0.073 0.000 0.670 88 G HN 0.699 nan 8.290 nan 0.000 0.528 89 V N 1.619 121.505 119.914 -0.047 0.000 2.364 89 V HA 0.545 4.681 4.120 0.026 0.000 0.272 89 V C 1.407 177.538 176.094 0.062 0.000 1.036 89 V CA 0.705 63.010 62.300 0.008 0.000 0.880 89 V CB 1.266 33.091 31.823 0.003 0.000 0.991 89 V HN 0.643 nan 8.190 nan 0.000 0.460 90 T N -0.177 114.424 114.554 0.079 0.000 3.010 90 T HA 0.251 4.616 4.350 0.026 0.000 0.257 90 T C 0.538 175.287 174.700 0.082 0.000 1.020 90 T CA -0.138 62.019 62.100 0.096 0.000 0.938 90 T CB 0.335 69.257 68.868 0.090 0.000 1.049 90 T HN 0.463 nan 8.240 nan 0.000 0.522 91 S N 1.044 116.785 115.700 0.069 0.000 2.540 91 S HA 0.759 5.245 4.470 0.026 0.000 0.275 91 S C -1.289 173.330 174.600 0.033 0.000 1.123 91 S CA -1.026 57.153 58.200 -0.035 0.000 0.907 91 S CB 1.622 64.757 63.200 -0.108 0.000 1.081 91 S HN 0.507 nan 8.310 nan 0.000 0.476 97 N N 2.171 121.031 118.700 0.266 0.000 3.111 97 N HA 0.068 4.824 4.740 0.026 0.000 0.302 97 N C 0.207 175.770 175.510 0.088 0.000 1.317 97 N CA 0.352 53.464 53.050 0.104 0.000 1.151 97 N CB -0.162 38.289 38.487 -0.060 0.000 1.456 97 N HN 0.390 nan 8.380 nan 0.000 0.547 98 T N -2.405 112.197 114.554 0.080 0.000 2.892 98 T HA 0.307 4.673 4.350 0.026 0.000 0.280 98 T C -0.103 174.611 174.700 0.024 0.000 1.004 98 T CA -1.084 61.052 62.100 0.059 0.000 0.950 98 T CB 1.406 70.311 68.868 0.062 0.000 1.309 98 T HN 0.325 nan 8.240 nan 0.000 0.592 99 N N 1.718 120.429 118.700 0.019 0.000 2.617 99 N HA 0.275 5.031 4.740 0.026 0.000 0.263 99 N C -2.961 172.551 175.510 0.004 0.000 1.074 99 N CA -1.650 51.406 53.050 0.011 0.000 0.841 99 N CB 1.702 40.202 38.487 0.022 0.000 1.221 99 N HN 0.370 nan 8.380 nan 0.000 0.529 100 P HA 0.294 nan 4.420 nan 0.000 0.274 100 P C -2.842 174.447 177.300 -0.019 0.000 1.237 100 P CA -1.078 62.015 63.100 -0.012 0.000 0.793 100 P CB 0.556 32.246 31.700 -0.017 0.000 0.977 101 P HA 0.103 nan 4.420 nan 0.000 0.276 101 P C -0.295 176.962 177.300 -0.071 0.000 1.244 101 P CA -0.059 63.027 63.100 -0.022 0.000 0.801 101 P CB 0.084 31.777 31.700 -0.013 0.000 1.006 102 T N 0.872 115.370 114.554 -0.093 0.000 3.945 102 T HA 0.264 4.630 4.350 0.026 0.000 0.306 102 T C 0.644 175.053 174.700 -0.485 0.000 1.475 102 T CA -0.108 61.871 62.100 -0.202 0.000 1.177 102 T CB -1.146 67.650 68.868 -0.121 0.000 1.272 102 T HN 0.528 nan 8.240 nan 0.000 0.930 106 E N 1.179 121.465 120.200 0.144 0.000 2.118 106 E HA -0.180 4.186 4.350 0.026 0.000 0.195 106 E C 1.984 178.523 176.600 -0.101 0.000 0.992 106 E CA 1.701 58.103 56.400 0.003 0.000 0.804 106 E CB -0.188 29.544 29.700 0.053 0.000 0.741 106 E HN -0.010 nan 8.360 nan 0.000 0.458 107 R N -0.065 120.389 120.500 -0.076 0.000 2.090 107 R HA -0.048 4.308 4.340 0.026 0.000 0.228 107 R C 2.397 178.561 176.300 -0.227 0.000 1.110 107 R CA 0.612 56.634 56.100 -0.130 0.000 0.973 107 R CB -0.790 29.446 30.300 -0.107 0.000 0.869 107 R HN 0.238 nan 8.270 nan 0.000 0.440 108 L N 0.992 122.057 121.223 -0.263 0.000 2.027 108 L HA -0.072 4.284 4.340 0.026 0.000 0.206 108 L C 2.148 178.751 176.870 -0.446 0.000 1.074 108 L CA 1.470 56.094 54.840 -0.360 0.000 0.745 108 L CB -0.452 41.340 42.059 -0.446 0.000 0.898 108 L HN 0.036 nan 8.230 nan 0.000 0.433 109 L N -0.470 120.437 121.223 -0.527 0.000 2.079 109 L HA -0.239 4.117 4.340 0.026 0.000 0.210 109 L C 2.601 179.334 176.870 -0.228 0.000 1.081 109 L CA 1.702 56.329 54.840 -0.355 0.000 0.752 109 L CB -0.600 41.277 42.059 -0.303 0.000 0.896 109 L HN 0.433 nan 8.230 nan 0.000 0.433 110 E N 0.331 120.395 120.200 -0.227 0.000 2.051 110 E HA -0.246 4.119 4.350 0.026 0.000 0.192 110 E C 2.213 178.657 176.600 -0.260 0.000 0.991 110 E CA 1.285 57.571 56.400 -0.189 0.000 0.799 110 E CB 0.139 29.743 29.700 -0.160 0.000 0.748 110 E HN 0.338 nan 8.360 nan 0.000 0.449 111 K N 0.018 120.165 120.400 -0.421 0.000 2.057 111 K HA -0.137 4.199 4.320 0.026 0.000 0.207 111 K C 2.266 178.473 176.600 -0.655 0.000 1.049 111 K CA 1.176 57.017 56.287 -0.744 0.000 0.931 111 K CB -0.067 31.591 32.500 -1.403 0.000 0.714 111 K HN 0.054 nan 8.250 nan 0.000 0.440 112 R N 0.683 120.970 120.500 -0.355 0.000 2.096 112 R HA -0.178 4.177 4.340 0.026 0.000 0.235 112 R C 2.447 178.717 176.300 -0.050 0.000 1.127 112 R CA 1.424 57.557 56.100 0.054 0.000 0.968 112 R CB -0.159 30.249 30.300 0.180 0.000 0.861 112 R HN 0.319 nan 8.270 nan 0.000 0.440 113 Q N 0.952 120.693 119.800 -0.098 0.000 2.079 113 Q HA -0.129 4.227 4.340 0.026 0.000 0.200 113 Q C 2.064 177.996 176.000 -0.113 0.000 0.974 113 Q CA 1.276 57.033 55.803 -0.076 0.000 0.840 113 Q CB 0.023 28.724 28.738 -0.061 0.000 0.898 113 Q HN 0.342 nan 8.270 nan 0.000 0.430 114 I N 0.378 120.863 120.570 -0.142 0.000 2.208 114 I HA -0.257 3.929 4.170 0.026 0.000 0.245 114 I C 2.312 178.347 176.117 -0.135 0.000 1.097 114 I CA 1.238 62.473 61.300 -0.108 0.000 1.363 114 I CB -0.673 37.273 38.000 -0.090 0.000 1.051 114 I HN 0.369 nan 8.210 nan 0.000 0.413 115 G N 0.469 109.090 108.800 -0.297 0.000 2.421 115 G HA2 -0.252 3.723 3.960 0.026 0.000 0.216 115 G HA3 -0.252 3.723 3.960 0.026 0.000 0.216 115 G C 1.881 176.404 174.900 -0.628 0.000 1.171 115 G CA 0.874 45.542 45.100 -0.720 0.000 0.775 115 G HN 0.500 nan 8.290 nan 0.000 0.543 116 A N 0.966 123.531 122.820 -0.426 0.000 1.908 116 A HA -0.090 4.246 4.320 0.026 0.000 0.218 116 A C 2.086 179.642 177.584 -0.047 0.000 1.181 116 A CA 2.253 54.261 52.037 -0.049 0.000 0.627 116 A CB -0.417 18.613 19.000 0.049 0.000 0.818 116 A HN 0.296 nan 8.150 nan 0.000 0.445 117 D N -1.620 118.743 120.400 -0.062 0.000 2.234 117 D HA -0.029 4.627 4.640 0.026 0.000 0.205 117 D C 1.868 178.162 176.300 -0.011 0.000 0.962 117 D CA 1.919 55.900 54.000 -0.032 0.000 0.855 117 D CB 0.043 40.828 40.800 -0.025 0.000 0.951 117 D HN 0.655 nan 8.370 nan 0.000 0.500 118 T N -3.531 111.025 114.554 0.005 0.000 3.028 118 T HA 0.437 4.803 4.350 0.026 0.000 0.262 118 T C 0.744 175.557 174.700 0.187 0.000 0.916 118 T CA -0.050 62.100 62.100 0.085 0.000 0.873 118 T CB 0.181 69.098 68.868 0.083 0.000 1.232 118 T HN 0.032 nan 8.240 nan 0.000 0.529 119 A N 0.479 123.396 122.820 0.161 0.000 2.407 119 A HA 0.543 4.878 4.320 0.026 0.000 0.248 119 A C 0.167 177.935 177.584 0.307 0.000 1.082 119 A CA -0.460 51.775 52.037 0.329 0.000 0.785 119 A CB 0.091 19.344 19.000 0.421 0.000 1.020 119 A HN 0.572 nan 8.150 nan 0.000 0.489 120 W N 1.194 122.577 121.300 0.139 0.000 3.220 120 W HA 0.495 5.170 4.660 0.026 0.000 0.328 120 W C 0.780 177.380 176.519 0.135 0.000 1.205 120 W CA 0.820 58.220 57.345 0.092 0.000 1.773 120 W CB 0.132 29.607 29.460 0.025 0.000 1.086 120 W HN 0.871 nan 8.180 nan 0.000 0.622 121 A N 0.247 123.332 122.820 0.441 0.000 2.479 121 A HA 0.533 4.869 4.320 0.026 0.000 0.296 121 A C -0.194 177.546 177.584 0.259 0.000 1.121 121 A CA -0.802 51.447 52.037 0.353 0.000 0.743 121 A CB 0.763 20.037 19.000 0.456 0.000 1.323 121 A HN -0.048 nan 8.150 nan 0.000 0.415 122 N N 0.414 119.127 118.700 0.021 0.000 2.479 122 N HA 0.366 5.122 4.740 0.026 0.000 0.257 122 N C -1.126 174.072 175.510 -0.521 0.000 1.232 122 N CA 0.829 53.741 53.050 -0.231 0.000 0.920 122 N CB 0.349 38.658 38.487 -0.297 0.000 1.105 122 N HN 0.624 nan 8.380 nan 0.000 0.444 123 Y N -2.408 117.521 120.300 -0.619 0.000 2.512 123 Y HA 0.808 5.374 4.550 0.027 0.000 0.348 123 Y C 0.032 175.448 175.900 -0.807 0.000 0.990 123 Y CA -1.319 56.115 58.100 -1.110 0.000 1.033 123 Y CB 1.320 39.297 38.460 -0.806 0.000 1.259 123 Y HN 0.492 nan 8.280 nan 0.000 0.461 124 G N 1.386 109.647 108.800 -0.898 0.000 2.690 124 G HA2 0.697 4.673 3.960 0.026 0.000 0.291 124 G HA3 0.697 4.673 3.960 0.026 0.000 0.291 124 G C -2.433 171.899 174.900 -0.945 0.000 1.403 124 G CA -1.089 43.664 45.100 -0.578 0.000 0.864 124 G HN 0.464 nan 8.290 nan 0.000 0.480 125 F N -0.061 119.863 119.950 -0.043 0.000 2.562 125 F HA 0.474 5.018 4.527 0.028 0.000 0.319 125 F C -0.327 175.431 175.800 -0.070 0.000 1.154 125 F CA -0.778 57.220 58.000 -0.003 0.000 0.931 125 F CB 1.917 40.945 39.000 0.046 0.000 1.198 125 F HN 0.318 nan 8.300 nan 0.000 0.444 126 F N 2.812 122.806 119.950 0.074 0.000 2.518 126 F HA 0.158 4.700 4.527 0.025 0.000 0.359 126 F C 0.349 176.252 175.800 0.171 0.000 1.118 126 F CA 0.134 58.167 58.000 0.054 0.000 1.287 126 F CB 0.371 39.366 39.000 -0.008 0.000 1.132 126 F HN 0.328 nan 8.300 nan 0.000 0.587 127 F N 1.746 121.827 119.950 0.219 0.000 2.389 127 F HA 0.538 5.080 4.527 0.026 0.000 0.337 127 F C 0.617 176.543 175.800 0.210 0.000 1.112 127 F CA -0.596 57.524 58.000 0.201 0.000 1.192 127 F CB 0.754 39.868 39.000 0.190 0.000 1.185 127 F HN 0.399 nan 8.300 nan 0.000 0.552 128 G N 2.470 111.150 108.800 -0.199 0.000 2.356 128 G HA2 0.503 4.479 3.960 0.026 0.000 0.322 128 G HA3 0.503 4.479 3.960 0.026 0.000 0.322 128 G C -0.539 174.404 174.900 0.071 0.000 1.125 128 G CA -0.528 44.578 45.100 0.009 0.000 0.885 128 G HN 0.997 nan 8.290 nan 0.000 0.467 129 G N 0.258 109.160 108.800 0.170 0.000 2.367 129 G HA2 0.619 4.595 3.960 0.026 0.000 0.314 129 G HA3 0.619 4.595 3.960 0.026 0.000 0.314 129 G C 0.145 175.140 174.900 0.160 0.000 1.130 129 G CA 0.147 45.358 45.100 0.185 0.000 0.864 129 G HN 0.937 nan 8.290 nan 0.000 0.486 130 T N -1.133 113.505 114.554 0.140 0.000 2.858 130 T HA 0.311 4.676 4.350 0.026 0.000 0.285 130 T C 0.901 175.668 174.700 0.111 0.000 1.052 130 T CA -0.882 61.289 62.100 0.118 0.000 1.009 130 T CB 1.554 70.476 68.868 0.089 0.000 1.241 130 T HN 0.164 nan 8.240 nan 0.000 0.542 131 N N 0.788 119.544 118.700 0.092 0.000 2.443 131 N HA -0.018 4.737 4.740 0.026 0.000 0.184 131 N C 0.416 175.972 175.510 0.076 0.000 1.037 131 N CA 0.945 54.044 53.050 0.081 0.000 0.896 131 N CB -0.161 38.366 38.487 0.066 0.000 0.959 131 N HN 0.595 nan 8.380 nan 0.000 0.442 132 D N -0.985 119.462 120.400 0.078 0.000 2.500 132 D HA 0.032 4.688 4.640 0.026 0.000 0.217 132 D C 0.241 176.591 176.300 0.083 0.000 1.159 132 D CA 0.029 54.072 54.000 0.071 0.000 0.828 132 D CB 0.028 40.864 40.800 0.059 0.000 1.039 132 D HN 0.314 nan 8.370 nan 0.000 0.512 133 N N 1.016 119.779 118.700 0.106 0.000 2.328 133 N HA 0.031 4.787 4.740 0.026 0.000 0.247 133 N C 1.160 176.757 175.510 0.144 0.000 1.165 133 N CA -0.349 52.780 53.050 0.132 0.000 0.873 133 N CB 0.234 38.819 38.487 0.162 0.000 1.125 133 N HN 0.016 nan 8.380 nan 0.000 0.513 134 I N 0.939 121.573 120.570 0.108 0.000 2.264 134 I HA -0.273 3.913 4.170 0.026 0.000 0.248 134 I C 1.048 177.205 176.117 0.067 0.000 1.111 134 I CA 1.631 62.985 61.300 0.090 0.000 1.382 134 I CB 0.039 38.081 38.000 0.069 0.000 1.060 134 I HN 0.009 nan 8.210 nan 0.000 0.418 135 D N 0.442 120.879 120.400 0.062 0.000 2.144 135 D HA -0.174 4.481 4.640 0.026 0.000 0.199 135 D C 2.127 178.448 176.300 0.035 0.000 0.984 135 D CA 0.985 55.007 54.000 0.037 0.000 0.834 135 D CB -0.250 40.573 40.800 0.039 0.000 0.955 135 D HN 0.420 nan 8.370 nan 0.000 0.465 136 E N 0.524 120.786 120.200 0.103 0.000 2.051 136 E HA -0.111 4.255 4.350 0.026 0.000 0.192 136 E C 2.497 179.100 176.600 0.004 0.000 0.991 136 E CA 0.359 56.850 56.400 0.151 0.000 0.799 136 E CB -0.231 29.697 29.700 0.380 0.000 0.748 136 E HN 0.401 nan 8.360 nan 0.000 0.449 137 I N 1.623 122.234 120.570 0.068 0.000 2.194 137 I HA -0.343 3.843 4.170 0.026 0.000 0.246 137 I C 2.541 178.548 176.117 -0.184 0.000 1.093 137 I CA 1.761 63.016 61.300 -0.075 0.000 1.355 137 I CB -0.495 37.547 38.000 0.071 0.000 1.046 137 I HN 0.136 nan 8.210 nan 0.000 0.413 138 K N 1.386 121.717 120.400 -0.115 0.000 2.097 138 K HA -0.148 4.188 4.320 0.026 0.000 0.206 138 K C 2.142 178.617 176.600 -0.208 0.000 1.049 138 K CA 1.274 57.480 56.287 -0.135 0.000 0.933 138 K CB -0.359 32.093 32.500 -0.080 0.000 0.717 138 K HN 0.269 nan 8.250 nan 0.000 0.442 139 R N 1.489 121.842 120.500 -0.244 0.000 2.119 139 R HA 0.043 4.399 4.340 0.026 0.000 0.222 139 R C 0.975 176.951 176.300 -0.540 0.000 1.088 139 R CA 0.678 56.585 56.100 -0.321 0.000 0.984 139 R CB -0.523 29.613 30.300 -0.273 0.000 0.884 139 R HN 0.252 nan 8.270 nan 0.000 0.447 140 V N 2.793 122.305 119.914 -0.671 0.000 2.726 140 V HA -0.092 4.044 4.120 0.026 0.000 0.304 140 V C -0.082 175.573 176.094 -0.732 0.000 1.115 140 V CA -0.096 61.613 62.300 -0.985 0.000 1.264 140 V CB 0.419 31.742 31.823 -0.835 0.000 0.867 140 V HN 0.095 nan 8.190 nan 0.000 0.498 141 D N 4.777 124.672 120.400 -0.842 0.000 2.338 141 D HA 0.110 4.766 4.640 0.026 0.000 0.255 141 D C 1.152 177.346 176.300 -0.178 0.000 1.237 141 D CA 0.081 53.869 54.000 -0.355 0.000 0.883 141 D CB 1.402 42.111 40.800 -0.151 0.000 1.087 141 D HN 0.900 nan 8.370 nan 0.000 0.485 142 K N 3.665 123.915 120.400 -0.250 0.000 2.362 142 K HA -0.125 4.211 4.320 0.026 0.000 0.200 142 K C 1.077 177.543 176.600 -0.223 0.000 1.046 142 K CA 0.915 57.055 56.287 -0.245 0.000 0.952 142 K CB -0.058 32.276 32.500 -0.276 0.000 0.753 142 K HN 0.394 nan 8.250 nan 0.000 0.466 143 H N 0.702 119.697 119.070 -0.125 0.000 2.491 143 H HA 0.052 4.624 4.556 0.026 0.000 0.290 143 H C 1.483 176.721 175.328 -0.150 0.000 1.050 143 H CA 0.983 56.854 56.048 -0.295 0.000 1.309 143 H CB 0.202 29.728 29.762 -0.393 0.000 1.392 143 H HN 0.251 nan 8.280 nan 0.000 0.554 144 L N 0.627 121.951 121.223 0.169 0.000 2.640 144 L HA 0.145 4.501 4.340 0.026 0.000 0.230 144 L C 0.337 177.363 176.870 0.260 0.000 1.123 144 L CA -0.119 54.892 54.840 0.285 0.000 0.900 144 L CB 0.651 42.979 42.059 0.448 0.000 1.146 144 L HN -0.041 nan 8.230 nan 0.000 0.484 145 V N -5.348 114.588 119.914 0.037 0.000 3.007 145 V HA 0.466 4.602 4.120 0.026 0.000 0.311 145 V C -2.259 173.157 176.094 -1.129 0.000 1.120 145 V CA -1.508 60.604 62.300 -0.314 0.000 0.980 145 V CB 1.855 33.629 31.823 -0.082 0.000 1.033 145 V HN -0.241 nan 8.190 nan 0.000 0.429 146 P HA 0.239 nan 4.420 nan 0.000 0.223 146 P C 0.692 177.526 177.300 -0.778 0.000 1.151 146 P CA 1.864 63.886 63.100 -1.797 0.000 0.787 146 P CB 0.377 30.889 31.700 -1.980 0.000 0.788 147 G N -1.297 107.151 108.800 -0.586 0.000 2.333 147 G HA2 0.320 4.296 3.960 0.026 0.000 0.288 147 G HA3 0.320 4.296 3.960 0.026 0.000 0.288 147 G C -2.244 172.757 174.900 0.170 0.000 1.286 147 G CA -0.574 44.475 45.100 -0.085 0.000 0.865 147 G HN 0.257 nan 8.290 nan 0.000 0.506 151 F N 3.650 123.665 119.950 0.108 0.000 2.350 151 F HA 0.357 4.900 4.527 0.027 0.000 0.365 151 F C 1.203 177.061 175.800 0.097 0.000 1.122 151 F CA -0.422 57.635 58.000 0.095 0.000 1.139 151 F CB 0.852 39.862 39.000 0.018 0.000 1.220 151 F HN 0.339 nan 8.300 nan 0.000 0.499 152 L N 2.850 124.227 121.223 0.257 0.000 2.591 152 L HA 0.343 4.699 4.340 0.026 0.000 0.228 152 L C 1.094 178.078 176.870 0.190 0.000 1.133 152 L CA 0.050 55.010 54.840 0.199 0.000 0.880 152 L CB -0.528 41.630 42.059 0.166 0.000 1.033 152 L HN 0.738 nan 8.230 nan 0.000 0.450 153 G N -2.669 106.261 108.800 0.217 0.000 2.600 153 G HA2 0.372 4.348 3.960 0.026 0.000 0.293 153 G HA3 0.372 4.348 3.960 0.026 0.000 0.293 153 G C 0.047 174.934 174.900 -0.020 0.000 1.408 153 G CA 0.445 45.632 45.100 0.145 0.000 0.782 153 G HN -0.248 nan 8.290 nan 0.000 0.482 154 S N -1.999 113.687 115.700 -0.023 0.000 1.539 154 S HA -0.241 4.245 4.470 0.026 0.000 0.239 154 S C 1.313 175.849 174.600 -0.107 0.000 0.755 154 S CA 2.086 60.231 58.200 -0.092 0.000 1.322 154 S CB -1.764 61.253 63.200 -0.305 0.000 1.628 154 S HN 1.719 nan 8.310 nan 0.000 0.515 155 S N 2.370 117.974 115.700 -0.161 0.000 2.580 155 S HA 0.489 4.975 4.470 0.026 0.000 0.266 155 S C 0.274 174.824 174.600 -0.084 0.000 1.354 155 S CA 0.497 58.579 58.200 -0.196 0.000 1.008 155 S CB 1.152 64.170 63.200 -0.304 0.000 0.898 155 S HN 1.014 nan 8.310 nan 0.000 0.555 156 T N -1.438 113.066 114.554 -0.083 0.000 2.916 156 T HA 0.717 5.083 4.350 0.026 0.000 0.292 156 T C 0.859 175.542 174.700 -0.027 0.000 1.055 156 T CA -0.232 61.846 62.100 -0.037 0.000 1.009 156 T CB 1.231 70.080 68.868 -0.032 0.000 1.118 156 T HN 0.962 nan 8.240 nan 0.000 0.497 157 G N 3.345 112.142 108.800 -0.006 0.000 2.690 157 G HA2 -0.369 3.607 3.960 0.026 0.000 0.334 157 G HA3 -0.369 3.607 3.960 0.026 0.000 0.334 157 G C 0.313 175.220 174.900 0.011 0.000 1.250 157 G CA 0.783 45.885 45.100 0.003 0.000 0.994 157 G HN 1.157 nan 8.290 nan 0.000 0.549 161 V N 4.957 124.961 119.914 0.150 0.000 2.322 161 V HA 0.387 4.522 4.120 0.026 0.000 0.258 161 V C 0.157 176.315 176.094 0.107 0.000 1.074 161 V CA 0.241 62.619 62.300 0.131 0.000 0.909 161 V CB 0.665 32.583 31.823 0.158 0.000 1.090 161 V HN 0.799 nan 8.190 nan 0.000 0.486 162 D N 2.409 122.857 120.400 0.080 0.000 2.563 162 D HA 0.017 4.673 4.640 0.026 0.000 0.237 162 D C 0.264 176.592 176.300 0.047 0.000 1.282 162 D CA -0.309 53.727 54.000 0.060 0.000 0.816 162 D CB 0.160 40.992 40.800 0.054 0.000 1.066 162 D HN 0.387 nan 8.370 nan 0.000 0.501 163 N N 1.766 120.498 118.700 0.053 0.000 2.439 163 N HA 0.041 4.797 4.740 0.026 0.000 0.249 163 N C 0.765 176.297 175.510 0.037 0.000 1.003 163 N CA -0.200 52.876 53.050 0.043 0.000 0.942 163 N CB 1.561 40.077 38.487 0.048 0.000 1.115 163 N HN -0.039 nan 8.380 nan 0.000 0.505 164 K N 2.618 123.030 120.400 0.021 0.000 2.097 164 K HA -0.121 4.215 4.320 0.026 0.000 0.205 164 K C 1.347 177.952 176.600 0.008 0.000 1.050 164 K CA 0.825 57.114 56.287 0.004 0.000 0.938 164 K CB 0.148 32.644 32.500 -0.007 0.000 0.718 164 K HN 0.669 nan 8.250 nan 0.000 0.442 165 E N 0.300 120.511 120.200 0.019 0.000 2.118 165 E HA -0.158 4.208 4.350 0.026 0.000 0.195 165 E C 1.409 178.035 176.600 0.044 0.000 0.992 165 E CA 1.501 57.916 56.400 0.026 0.000 0.804 165 E CB 0.026 29.741 29.700 0.026 0.000 0.741 165 E HN 0.185 nan 8.360 nan 0.000 0.458 166 T N 1.785 116.372 114.554 0.054 0.000 2.737 166 T HA -0.074 4.292 4.350 0.026 0.000 0.265 166 T C 2.063 176.829 174.700 0.109 0.000 1.038 166 T CA 1.138 63.286 62.100 0.079 0.000 1.144 166 T CB -0.198 68.719 68.868 0.082 0.000 0.866 166 T HN 0.138 nan 8.240 nan 0.000 0.434 167 L N 0.666 121.947 121.223 0.096 0.000 2.017 167 L HA -0.122 4.234 4.340 0.026 0.000 0.208 167 L C 2.787 179.736 176.870 0.132 0.000 1.073 167 L CA 1.514 56.431 54.840 0.129 0.000 0.745 167 L CB -0.527 41.532 42.059 -0.001 0.000 0.894 167 L HN 0.334 nan 8.230 nan 0.000 0.432 168 E N -0.129 120.093 120.200 0.037 0.000 2.097 168 E HA -0.299 4.067 4.350 0.026 0.000 0.196 168 E C 2.183 178.850 176.600 0.111 0.000 1.000 168 E CA 1.418 57.843 56.400 0.042 0.000 0.804 168 E CB -0.011 29.695 29.700 0.010 0.000 0.740 168 E HN 0.321 nan 8.360 nan 0.000 0.454 169 K N 0.607 121.069 120.400 0.104 0.000 2.025 169 K HA -0.123 4.213 4.320 0.026 0.000 0.207 169 K C 2.120 178.793 176.600 0.122 0.000 1.049 169 K CA 0.964 57.308 56.287 0.095 0.000 0.933 169 K CB -0.026 32.519 32.500 0.075 0.000 0.714 169 K HN 0.047 nan 8.250 nan 0.000 0.438 170 I N 0.186 120.857 120.570 0.169 0.000 2.142 170 I HA -0.282 3.904 4.170 0.026 0.000 0.240 170 I C 1.941 178.149 176.117 0.152 0.000 1.078 170 I CA 1.313 62.706 61.300 0.155 0.000 1.343 170 I CB -0.275 37.837 38.000 0.186 0.000 1.046 170 I HN 0.094 nan 8.210 nan 0.000 0.405 171 F N 0.786 120.751 119.950 0.024 0.000 2.234 171 F HA -0.076 4.467 4.527 0.026 0.000 0.299 171 F C 2.439 178.245 175.800 0.010 0.000 1.087 171 F CA 1.443 59.453 58.000 0.018 0.000 1.340 171 F CB -1.003 38.005 39.000 0.014 0.000 1.031 171 F HN 0.012 nan 8.300 nan 0.000 0.500 172 G N -1.266 107.651 108.800 0.194 0.000 2.603 172 G HA2 -0.038 3.938 3.960 0.026 0.000 0.214 172 G HA3 -0.038 3.938 3.960 0.026 0.000 0.214 172 G C 1.405 176.339 174.900 0.057 0.000 1.140 172 G CA 0.280 45.443 45.100 0.106 0.000 0.800 172 G HN 0.360 nan 8.290 nan 0.000 0.533 173 E N -1.316 118.914 120.200 0.049 0.000 2.453 173 E HA 0.131 4.497 4.350 0.026 0.000 0.211 173 E C -0.211 176.385 176.600 -0.007 0.000 0.897 173 E CA -0.208 56.204 56.400 0.019 0.000 1.063 173 E CB 0.838 30.552 29.700 0.024 0.000 1.080 173 E HN 0.179 nan 8.360 nan 0.000 0.512 174 C N 2.239 121.529 119.300 -0.016 0.000 2.273 174 C HA 0.265 4.741 4.460 0.026 0.000 0.328 174 C C 0.141 175.088 174.990 -0.072 0.000 1.275 174 C CA -0.940 58.049 59.018 -0.048 0.000 1.704 174 C CB 0.067 27.780 27.740 -0.044 0.000 2.326 174 C HN 0.222 nan 8.230 nan 0.000 0.517 175 D N 3.840 124.192 120.400 -0.080 0.000 2.639 175 D HA 0.497 5.153 4.640 0.026 0.000 0.233 175 D C -0.378 175.860 176.300 -0.104 0.000 1.161 175 D CA -0.064 53.885 54.000 -0.085 0.000 1.003 175 D CB -0.331 40.422 40.800 -0.078 0.000 1.034 175 D HN 0.410 nan 8.370 nan 0.000 0.514 176 L N -0.437 120.722 121.223 -0.106 0.000 2.502 176 L HA 0.554 4.910 4.340 0.026 0.000 0.253 176 L C -0.800 176.013 176.870 -0.096 0.000 1.070 176 L CA -1.466 53.311 54.840 -0.104 0.000 0.871 176 L CB 0.285 42.280 42.059 -0.107 0.000 1.487 176 L HN -0.014 nan 8.230 nan 0.000 0.408 177 L N 1.463 122.644 121.223 -0.071 0.000 2.455 177 L HA 0.499 4.855 4.340 0.026 0.000 0.272 177 L C -0.891 175.978 176.870 -0.003 0.000 1.174 177 L CA 0.209 55.025 54.840 -0.041 0.000 0.869 177 L CB 0.203 42.251 42.059 -0.018 0.000 1.130 177 L HN 0.561 nan 8.230 nan 0.000 0.474 178 I N 6.026 126.561 120.570 -0.057 0.000 2.355 178 I HA 0.427 4.613 4.170 0.026 0.000 0.288 178 I C 0.120 176.247 176.117 0.017 0.000 0.999 178 I CA -0.313 60.936 61.300 -0.085 0.000 1.163 178 I CB 1.541 39.311 38.000 -0.385 0.000 1.316 178 I HN 0.703 nan 8.210 nan 0.000 0.454 179 A N 4.684 127.539 122.820 0.058 0.000 2.292 179 A HA 0.783 5.119 4.320 0.026 0.000 0.319 179 A C 0.056 177.581 177.584 -0.098 0.000 1.206 179 A CA -0.396 51.653 52.037 0.019 0.000 0.835 179 A CB 0.674 19.616 19.000 -0.097 0.000 1.164 179 A HN 0.698 nan 8.150 nan 0.000 0.505 180 T N -0.265 114.239 114.554 -0.083 0.000 2.863 180 T HA 0.533 4.899 4.350 0.026 0.000 0.285 180 T C -0.618 174.034 174.700 -0.080 0.000 1.009 180 T CA -0.441 61.629 62.100 -0.051 0.000 0.989 180 T CB 1.059 69.979 68.868 0.086 0.000 1.004 180 T HN 0.729 nan 8.240 nan 0.000 0.455 181 H N 0.946 119.946 119.070 -0.117 0.000 2.640 181 H HA 0.508 5.081 4.556 0.027 0.000 0.297 181 H C -0.902 174.516 175.328 0.150 0.000 1.073 181 H CA -0.804 55.289 56.048 0.076 0.000 1.305 181 H CB 0.125 30.000 29.762 0.190 0.000 1.404 181 H HN 0.768 nan 8.280 nan 0.000 0.459 182 C N 6.079 125.474 119.300 0.160 0.000 2.206 182 C HA 0.330 4.806 4.460 0.026 0.000 0.324 182 C C -0.445 174.653 174.990 0.180 0.000 1.120 182 C CA -0.492 58.628 59.018 0.169 0.000 1.546 182 C CB -1.101 26.684 27.740 0.076 0.000 2.023 182 C HN 0.837 nan 8.230 nan 0.000 0.448 183 E N 1.513 121.878 120.200 0.275 0.000 2.290 183 E HA 0.251 4.617 4.350 0.026 0.000 0.274 183 E C -0.970 175.724 176.600 0.157 0.000 0.889 183 E CA -0.736 55.786 56.400 0.204 0.000 0.760 183 E CB 1.881 31.742 29.700 0.268 0.000 1.206 183 E HN 0.344 nan 8.360 nan 0.000 0.419 184 K N 2.897 123.363 120.400 0.110 0.000 2.273 184 K HA 0.070 4.406 4.320 0.026 0.000 0.287 184 K C 0.718 177.368 176.600 0.083 0.000 1.089 184 K CA 0.071 56.408 56.287 0.084 0.000 0.909 184 K CB 0.456 32.993 32.500 0.063 0.000 1.123 184 K HN 0.366 nan 8.250 nan 0.000 0.473 185 E N 2.777 123.025 120.200 0.080 0.000 2.204 185 E HA -0.178 4.188 4.350 0.026 0.000 0.195 185 E C 0.691 177.329 176.600 0.062 0.000 0.990 185 E CA 1.176 57.619 56.400 0.072 0.000 0.821 185 E CB 0.273 30.011 29.700 0.064 0.000 0.750 185 E HN 0.630 nan 8.360 nan 0.000 0.477 186 E N 0.561 120.794 120.200 0.055 0.000 2.110 186 E HA -0.102 4.264 4.350 0.026 0.000 0.193 186 E C 2.089 178.722 176.600 0.055 0.000 0.988 186 E CA 0.693 57.122 56.400 0.049 0.000 0.804 186 E CB -0.142 29.581 29.700 0.040 0.000 0.745 186 E HN 0.283 nan 8.360 nan 0.000 0.458 187 I N 0.188 120.795 120.570 0.062 0.000 2.286 187 I HA -0.189 3.997 4.170 0.026 0.000 0.245 187 I C 2.071 178.239 176.117 0.085 0.000 1.104 187 I CA 0.737 62.079 61.300 0.070 0.000 1.397 187 I CB -0.170 37.874 38.000 0.073 0.000 1.072 187 I HN 0.088 nan 8.210 nan 0.000 0.417 188 I N 0.616 121.237 120.570 0.086 0.000 2.163 188 I HA -0.314 3.872 4.170 0.026 0.000 0.243 188 I C 2.742 178.919 176.117 0.100 0.000 1.085 188 I CA 1.492 62.849 61.300 0.095 0.000 1.347 188 I CB -0.436 37.615 38.000 0.085 0.000 1.044 188 I HN 0.181 nan 8.210 nan 0.000 0.408 189 R N 0.703 121.251 120.500 0.081 0.000 2.081 189 R HA -0.140 4.215 4.340 0.026 0.000 0.235 189 R C 2.479 178.828 176.300 0.083 0.000 1.131 189 R CA 1.475 57.620 56.100 0.074 0.000 0.960 189 R CB -0.547 29.787 30.300 0.056 0.000 0.856 189 R HN 0.380 nan 8.270 nan 0.000 0.436 190 A N 1.967 124.834 122.820 0.078 0.000 1.883 190 A HA -0.221 4.115 4.320 0.026 0.000 0.217 190 A C 1.801 179.453 177.584 0.114 0.000 1.186 190 A CA 1.710 53.793 52.037 0.077 0.000 0.624 190 A CB -0.500 18.535 19.000 0.058 0.000 0.822 190 A HN 0.277 nan 8.150 nan 0.000 0.444 191 N N -0.118 118.673 118.700 0.152 0.000 2.142 191 N HA -0.123 4.633 4.740 0.026 0.000 0.186 191 N C 1.643 177.367 175.510 0.357 0.000 1.023 191 N CA 1.509 54.717 53.050 0.264 0.000 0.852 191 N CB -0.397 38.272 38.487 0.303 0.000 0.998 191 N HN 0.554 nan 8.380 nan 0.000 0.424 192 K N 1.033 121.581 120.400 0.246 0.000 2.074 192 K HA -0.186 4.150 4.320 0.026 0.000 0.209 192 K C 1.954 178.648 176.600 0.157 0.000 1.048 192 K CA 1.305 57.712 56.287 0.199 0.000 0.926 192 K CB -0.090 32.481 32.500 0.118 0.000 0.713 192 K HN 0.330 nan 8.250 nan 0.000 0.444 193 E N 0.060 120.332 120.200 0.119 0.000 2.051 193 E HA -0.286 4.080 4.350 0.026 0.000 0.192 193 E C 2.052 178.689 176.600 0.062 0.000 0.991 193 E CA 1.597 58.041 56.400 0.073 0.000 0.799 193 E CB -0.113 29.622 29.700 0.058 0.000 0.748 193 E HN 0.389 nan 8.360 nan 0.000 0.449 194 H N -0.922 118.138 119.070 -0.018 0.000 2.289 194 H HA -0.205 4.366 4.556 0.027 0.000 0.296 194 H C 1.711 176.973 175.328 -0.110 0.000 1.091 194 H CA 2.517 58.489 56.048 -0.127 0.000 1.274 194 H CB -0.404 29.199 29.762 -0.264 0.000 1.364 194 H HN 0.250 nan 8.280 nan 0.000 0.490 195 Y N 0.639 120.992 120.300 0.089 0.000 2.263 195 Y HA -0.033 4.533 4.550 0.027 0.000 0.292 195 Y C 2.638 178.526 175.900 -0.020 0.000 1.130 195 Y CA 1.237 59.406 58.100 0.115 0.000 1.179 195 Y CB -0.129 38.472 38.460 0.235 0.000 0.998 195 Y HN 0.169 nan 8.280 nan 0.000 0.532 196 K N -0.180 120.265 120.400 0.075 0.000 2.026 196 K HA -0.176 4.160 4.320 0.026 0.000 0.208 196 K C 2.374 178.936 176.600 -0.062 0.000 1.048 196 K CA 1.214 57.491 56.287 -0.017 0.000 0.929 196 K CB -0.383 32.110 32.500 -0.011 0.000 0.713 196 K HN 0.270 nan 8.250 nan 0.000 0.439 197 A N 1.334 124.098 122.820 -0.093 0.000 1.902 197 A HA -0.180 4.156 4.320 0.026 0.000 0.217 197 A C 1.913 179.372 177.584 -0.210 0.000 1.181 197 A CA 1.673 53.632 52.037 -0.130 0.000 0.623 197 A CB -0.180 18.747 19.000 -0.122 0.000 0.818 197 A HN 0.058 nan 8.150 nan 0.000 0.443 198 K N -1.827 118.367 120.400 -0.345 0.000 2.211 198 K HA 0.119 4.455 4.320 0.026 0.000 0.201 198 K C 0.808 177.008 176.600 -0.666 0.000 1.052 198 K CA 1.130 57.063 56.287 -0.589 0.000 0.973 198 K CB -0.174 31.764 32.500 -0.938 0.000 0.766 198 K HN 0.659 nan 8.250 nan 0.000 0.466 199 Y N -1.355 118.892 120.300 -0.089 0.000 2.471 199 Y HA 0.387 4.953 4.550 0.027 0.000 0.249 199 Y C 0.869 176.700 175.900 -0.115 0.000 1.116 199 Y CA -0.066 57.998 58.100 -0.059 0.000 1.240 199 Y CB 0.986 39.442 38.460 -0.007 0.000 1.251 199 Y HN 0.072 nan 8.280 nan 0.000 0.527 200 G N 0.845 109.630 108.800 -0.026 0.000 2.610 200 G HA2 -0.263 3.713 3.960 0.026 0.000 0.304 200 G HA3 -0.263 3.713 3.960 0.026 0.000 0.304 200 G C 0.178 175.029 174.900 -0.081 0.000 1.309 200 G CA -0.116 44.954 45.100 -0.050 0.000 0.906 200 G HN 0.162 nan 8.290 nan 0.000 0.521 201 N N 0.475 119.134 118.700 -0.068 0.000 2.416 201 N HA 0.016 4.772 4.740 0.026 0.000 0.177 201 N C 0.299 175.755 175.510 -0.090 0.000 1.036 201 N CA 1.112 54.118 53.050 -0.073 0.000 0.901 201 N CB 0.182 38.637 38.487 -0.052 0.000 0.976 201 N HN 0.543 nan 8.380 nan 0.000 0.444 202 D N 1.593 121.941 120.400 -0.087 0.000 3.168 202 D HA 0.139 4.795 4.640 0.026 0.000 0.255 202 D C 0.108 176.346 176.300 -0.105 0.000 1.314 202 D CA -0.025 53.929 54.000 -0.077 0.000 0.900 202 D CB 0.032 40.805 40.800 -0.044 0.000 1.072 202 D HN 0.158 nan 8.370 nan 0.000 0.487 203 L N 1.905 123.014 121.223 -0.190 0.000 2.418 203 L HA 0.065 4.421 4.340 0.026 0.000 0.274 203 L C 1.132 177.977 176.870 -0.041 0.000 1.135 203 L CA -0.472 54.181 54.840 -0.311 0.000 0.870 203 L CB 0.300 42.006 42.059 -0.588 0.000 1.154 203 L HN 0.087 nan 8.230 nan 0.000 0.462 204 D N 2.755 123.246 120.400 0.152 0.000 2.440 204 D HA -0.009 4.647 4.640 0.026 0.000 0.269 204 D C 1.070 177.390 176.300 0.033 0.000 1.249 204 D CA -0.551 53.500 54.000 0.084 0.000 1.055 204 D CB 0.767 41.621 40.800 0.091 0.000 1.104 204 D HN 0.329 nan 8.370 nan 0.000 0.561 205 I N -0.096 120.353 120.570 -0.202 0.000 2.423 205 I HA -0.270 3.916 4.170 0.026 0.000 0.254 205 I C 1.885 177.638 176.117 -0.606 0.000 1.151 205 I CA 1.566 62.591 61.300 -0.459 0.000 1.421 205 I CB -0.606 37.030 38.000 -0.606 0.000 1.079 205 I HN 0.335 nan 8.210 nan 0.000 0.431 206 H N -0.988 117.883 119.070 -0.331 0.000 2.521 206 H HA -0.083 4.488 4.556 0.026 0.000 0.286 206 H C 1.849 176.880 175.328 -0.493 0.000 1.034 206 H CA 1.288 57.084 56.048 -0.419 0.000 1.278 206 H CB -0.335 29.213 29.762 -0.357 0.000 1.386 206 H HN 0.384 nan 8.280 nan 0.000 0.567 207 F N -0.317 119.511 119.950 -0.203 0.000 2.615 207 F HA -0.037 4.506 4.527 0.027 0.000 0.297 207 F C 2.586 178.254 175.800 -0.220 0.000 1.124 207 F CA 0.400 58.221 58.000 -0.298 0.000 1.451 207 F CB -0.155 38.670 39.000 -0.292 0.000 1.103 207 F HN 0.175 nan 8.300 nan 0.000 0.569 208 H N 1.620 120.605 119.070 -0.142 0.000 2.289 208 H HA -0.108 4.464 4.556 0.026 0.000 0.296 208 H C -0.747 174.565 175.328 -0.026 0.000 1.091 208 H CA 2.014 57.998 56.048 -0.107 0.000 1.274 208 H CB -1.366 28.278 29.762 -0.197 0.000 1.364 208 H HN -0.014 nan 8.280 nan 0.000 0.490 209 P HA -0.065 nan 4.420 nan 0.000 0.233 209 P C 1.259 178.541 177.300 -0.030 0.000 1.167 209 P CA 0.983 64.073 63.100 -0.018 0.000 0.770 209 P CB 0.130 31.921 31.700 0.153 0.000 0.837 210 L N -1.328 119.843 121.223 -0.085 0.000 2.179 210 L HA 0.005 4.361 4.340 0.026 0.000 0.208 210 L C 2.597 179.483 176.870 0.025 0.000 1.096 210 L CA 0.904 55.696 54.840 -0.082 0.000 0.779 210 L CB -0.515 41.320 42.059 -0.374 0.000 0.922 210 L HN -0.120 nan 8.230 nan 0.000 0.443 211 I N -0.498 120.064 120.570 -0.013 0.000 2.296 211 I HA -0.111 4.075 4.170 0.026 0.000 0.242 211 I C 1.175 177.324 176.117 0.053 0.000 1.087 211 I CA 0.720 62.076 61.300 0.093 0.000 1.393 211 I CB 0.055 38.111 38.000 0.094 0.000 1.093 211 I HN 0.076 nan 8.210 nan 0.000 0.421 212 R N 2.025 122.492 120.500 -0.055 0.000 3.701 212 R HA 0.154 4.510 4.340 0.026 0.000 0.210 212 R C 0.116 176.406 176.300 -0.016 0.000 1.598 212 R CA -0.188 55.879 56.100 -0.055 0.000 1.427 212 R CB -0.104 30.083 30.300 -0.189 0.000 1.339 212 R HN 0.336 nan 8.270 nan 0.000 0.720 213 S N -0.609 115.116 115.700 0.042 0.000 2.645 213 S HA 0.025 4.511 4.470 0.026 0.000 0.266 213 S C 1.283 175.925 174.600 0.069 0.000 1.258 213 S CA -0.850 57.386 58.200 0.060 0.000 0.990 213 S CB 1.793 65.046 63.200 0.088 0.000 0.967 213 S HN 0.587 nan 8.310 nan 0.000 0.556 214 E N 0.414 120.656 120.200 0.070 0.000 2.070 214 E HA -0.295 4.071 4.350 0.026 0.000 0.197 214 E C 1.713 178.379 176.600 0.110 0.000 1.004 214 E CA 1.805 58.252 56.400 0.078 0.000 0.805 214 E CB -0.246 29.487 29.700 0.055 0.000 0.744 214 E HN 0.788 nan 8.360 nan 0.000 0.451 215 E N 0.228 120.488 120.200 0.100 0.000 2.106 215 E HA -0.093 4.273 4.350 0.026 0.000 0.192 215 E C 1.737 178.422 176.600 0.142 0.000 0.984 215 E CA 1.326 57.806 56.400 0.132 0.000 0.806 215 E CB -0.333 29.424 29.700 0.094 0.000 0.750 215 E HN 0.373 nan 8.360 nan 0.000 0.458 216 A N -0.207 122.679 122.820 0.109 0.000 1.940 216 A HA -0.220 4.116 4.320 0.026 0.000 0.219 216 A C 2.495 180.140 177.584 0.102 0.000 1.176 216 A CA 1.602 53.698 52.037 0.099 0.000 0.631 216 A CB -0.961 18.094 19.000 0.091 0.000 0.814 216 A HN 0.499 nan 8.150 nan 0.000 0.446 217 C N -2.666 116.699 119.300 0.108 0.000 2.476 217 C HA -0.018 4.458 4.460 0.026 0.000 0.278 217 C C 2.496 177.548 174.990 0.103 0.000 1.274 217 C CA 0.913 59.989 59.018 0.097 0.000 1.713 217 C CB -1.520 26.269 27.740 0.082 0.000 2.039 217 C HN 0.740 nan 8.230 nan 0.000 0.484 218 Y N 2.184 122.504 120.300 0.035 0.000 2.181 218 Y HA -0.177 4.389 4.550 0.026 0.000 0.288 218 Y C 2.715 178.625 175.900 0.016 0.000 1.146 218 Y CA 2.030 60.146 58.100 0.025 0.000 1.164 218 Y CB -0.428 38.044 38.460 0.020 0.000 0.982 218 Y HN 0.093 nan 8.280 nan 0.000 0.515 219 R N 0.282 120.798 120.500 0.027 0.000 2.073 219 R HA -0.147 4.209 4.340 0.026 0.000 0.234 219 R C 2.691 178.919 176.300 -0.119 0.000 1.134 219 R CA 1.784 57.851 56.100 -0.055 0.000 0.952 219 R CB -1.238 29.095 30.300 0.056 0.000 0.850 219 R HN 0.385 nan 8.270 nan 0.000 0.433 220 S N -0.713 114.957 115.700 -0.049 0.000 2.356 220 S HA -0.102 4.383 4.470 0.026 0.000 0.223 220 S C 1.973 176.524 174.600 -0.082 0.000 1.032 220 S CA 1.745 59.927 58.200 -0.031 0.000 1.005 220 S CB -0.402 62.825 63.200 0.045 0.000 0.867 220 S HN 0.477 nan 8.310 nan 0.000 0.449 221 S N 1.373 117.006 115.700 -0.112 0.000 2.368 221 S HA -0.002 4.484 4.470 0.026 0.000 0.225 221 S C 2.229 176.674 174.600 -0.259 0.000 1.030 221 S CA 1.098 59.218 58.200 -0.132 0.000 0.999 221 S CB -0.728 62.422 63.200 -0.083 0.000 0.844 221 S HN 0.707 nan 8.310 nan 0.000 0.459 222 A N 1.415 123.963 122.820 -0.454 0.000 1.940 222 A HA -0.164 4.172 4.320 0.026 0.000 0.219 222 A C 1.999 179.429 177.584 -0.257 0.000 1.176 222 A CA 1.561 53.324 52.037 -0.456 0.000 0.631 222 A CB -0.511 18.097 19.000 -0.653 0.000 0.814 222 A HN 0.555 nan 8.150 nan 0.000 0.446 223 E N -0.466 119.610 120.200 -0.206 0.000 2.107 223 E HA -0.015 4.351 4.350 0.026 0.000 0.191 223 E C 2.315 178.808 176.600 -0.178 0.000 0.982 223 E CA 0.765 57.070 56.400 -0.159 0.000 0.809 223 E CB -0.236 29.391 29.700 -0.122 0.000 0.756 223 E HN 0.623 nan 8.360 nan 0.000 0.459 224 A N 0.848 123.577 122.820 -0.152 0.000 1.873 224 A HA -0.139 4.197 4.320 0.026 0.000 0.215 224 A C 2.480 180.011 177.584 -0.089 0.000 1.186 224 A CA 1.084 53.041 52.037 -0.133 0.000 0.616 224 A CB -0.709 18.298 19.000 0.011 0.000 0.823 224 A HN 0.113 nan 8.150 nan 0.000 0.442 225 V N 0.289 120.145 119.914 -0.098 0.000 2.332 225 V HA -0.314 3.822 4.120 0.026 0.000 0.248 225 V C 2.564 178.607 176.094 -0.086 0.000 1.055 225 V CA 2.466 64.708 62.300 -0.097 0.000 1.038 225 V CB -0.761 30.939 31.823 -0.205 0.000 0.651 225 V HN 0.808 nan 8.190 nan 0.000 0.450 226 E N -0.204 119.925 120.200 -0.118 0.000 2.058 226 E HA -0.273 4.093 4.350 0.026 0.000 0.194 226 E C 2.187 178.728 176.600 -0.098 0.000 0.997 226 E CA 1.665 58.005 56.400 -0.100 0.000 0.801 226 E CB -0.157 29.478 29.700 -0.108 0.000 0.746 226 E HN 0.438 nan 8.360 nan 0.000 0.450 227 L N 0.828 121.950 121.223 -0.169 0.000 2.056 227 L HA -0.039 4.317 4.340 0.026 0.000 0.207 227 L C 2.286 179.117 176.870 -0.064 0.000 1.078 227 L CA 2.177 56.877 54.840 -0.233 0.000 0.749 227 L CB -0.812 40.902 42.059 -0.574 0.000 0.901 227 L HN 0.196 nan 8.230 nan 0.000 0.433 228 A N -0.787 122.073 122.820 0.066 0.000 1.902 228 A HA -0.229 4.107 4.320 0.026 0.000 0.217 228 A C 2.151 179.807 177.584 0.120 0.000 1.181 228 A CA 1.805 54.003 52.037 0.267 0.000 0.623 228 A CB -0.633 18.541 19.000 0.289 0.000 0.818 228 A HN 0.605 nan 8.150 nan 0.000 0.443 229 E N -0.352 119.876 120.200 0.047 0.000 2.085 229 E HA -0.155 4.211 4.350 0.026 0.000 0.194 229 E C 1.532 178.145 176.600 0.022 0.000 0.994 229 E CA 0.685 57.098 56.400 0.022 0.000 0.801 229 E CB -0.140 29.555 29.700 -0.008 0.000 0.743 229 E HN 0.588 nan 8.360 nan 0.000 0.453 233 A N 0.628 123.495 122.820 0.080 0.000 2.287 233 A HA 0.690 5.026 4.320 0.026 0.000 0.273 233 A C 0.312 177.905 177.584 0.016 0.000 1.091 233 A CA -0.330 51.732 52.037 0.043 0.000 0.817 233 A CB 0.534 19.581 19.000 0.079 0.000 1.069 233 A HN 0.373 nan 8.150 nan 0.000 0.492 234 R N 0.471 120.946 120.500 -0.041 0.000 2.204 234 R HA 0.512 4.868 4.340 0.026 0.000 0.341 234 R C -1.348 174.928 176.300 -0.041 0.000 1.035 234 R CA -0.159 55.922 56.100 -0.032 0.000 0.887 234 R CB 0.092 30.361 30.300 -0.052 0.000 1.114 234 R HN 0.597 nan 8.270 nan 0.000 0.473 235 L N 3.884 125.127 121.223 0.033 0.000 2.365 235 L HA 0.486 4.841 4.340 0.026 0.000 0.273 235 L C -1.592 175.369 176.870 0.152 0.000 1.000 235 L CA -0.659 54.227 54.840 0.077 0.000 0.819 235 L CB 1.635 43.794 42.059 0.167 0.000 1.284 235 L HN 0.781 nan 8.230 nan 0.000 0.418 236 H N 4.848 123.934 119.070 0.027 0.000 2.860 236 H HA 0.535 5.106 4.556 0.025 0.000 0.312 236 H C -1.199 174.138 175.328 0.015 0.000 0.995 236 H CA -0.494 55.562 56.048 0.015 0.000 1.311 236 H CB 0.723 30.480 29.762 -0.009 0.000 1.478 236 H HN 0.631 nan 8.280 nan 0.000 0.508 237 I N 6.658 127.114 120.570 -0.190 0.000 2.352 237 I HA 0.120 4.306 4.170 0.026 0.000 0.290 237 I C 0.043 175.905 176.117 -0.425 0.000 1.036 237 I CA -0.361 60.837 61.300 -0.169 0.000 1.336 237 I CB 0.752 38.829 38.000 0.128 0.000 1.407 237 I HN 0.431 nan 8.210 nan 0.000 0.497 238 L N 6.091 127.058 121.223 -0.428 0.000 2.421 238 L HA 0.234 4.590 4.340 0.026 0.000 0.263 238 L C 0.313 176.884 176.870 -0.498 0.000 1.122 238 L CA -0.819 53.671 54.840 -0.583 0.000 0.804 238 L CB 0.218 41.788 42.059 -0.815 0.000 1.150 238 L HN 0.754 nan 8.230 nan 0.000 0.457 239 H N -0.238 118.725 119.070 -0.178 0.000 2.262 239 H HA -0.200 4.371 4.556 0.026 0.000 0.319 239 H C -0.904 174.231 175.328 -0.323 0.000 0.947 239 H CA 0.025 55.951 56.048 -0.203 0.000 1.060 239 H CB -2.232 27.484 29.762 -0.078 0.000 1.605 239 H HN 0.336 nan 8.280 nan 0.000 0.346 240 L N 1.100 122.228 121.223 -0.158 0.000 2.490 240 L HA 0.066 4.422 4.340 0.026 0.000 0.274 240 L C 1.313 177.995 176.870 -0.315 0.000 1.201 240 L CA 0.886 55.621 54.840 -0.174 0.000 0.869 240 L CB 0.587 42.550 42.059 -0.159 0.000 1.123 240 L HN 0.824 nan 8.230 nan 0.000 0.484 241 S N -0.995 114.541 115.700 -0.273 0.000 2.733 241 S HA 0.114 4.600 4.470 0.026 0.000 0.247 241 S C 0.362 174.925 174.600 -0.061 0.000 1.043 241 S CA -0.012 58.004 58.200 -0.307 0.000 1.066 241 S CB 0.428 63.406 63.200 -0.369 0.000 1.045 241 S HN 0.730 nan 8.310 nan 0.000 0.586 242 T N -1.280 113.266 114.554 -0.012 0.000 2.893 242 T HA 0.527 4.893 4.350 0.026 0.000 0.291 242 T C 0.479 175.210 174.700 0.052 0.000 1.028 242 T CA -0.528 61.595 62.100 0.038 0.000 0.995 242 T CB 2.123 71.031 68.868 0.067 0.000 1.051 242 T HN 0.075 nan 8.240 nan 0.000 0.470 243 E N 1.370 121.596 120.200 0.044 0.000 2.085 243 E HA -0.202 4.164 4.350 0.026 0.000 0.194 243 E C 1.889 178.522 176.600 0.056 0.000 0.994 243 E CA 1.262 57.688 56.400 0.045 0.000 0.801 243 E CB -0.016 29.700 29.700 0.026 0.000 0.743 243 E HN 0.735 nan 8.360 nan 0.000 0.453 244 K N 0.426 120.848 120.400 0.036 0.000 2.097 244 K HA -0.203 4.132 4.320 0.026 0.000 0.206 244 K C 1.925 178.601 176.600 0.127 0.000 1.049 244 K CA 1.698 57.977 56.287 -0.014 0.000 0.933 244 K CB 0.018 32.436 32.500 -0.137 0.000 0.717 244 K HN 0.160 nan 8.250 nan 0.000 0.442 245 E N 0.519 120.868 120.200 0.248 0.000 2.204 245 E HA -0.162 4.204 4.350 0.026 0.000 0.195 245 E C 1.870 178.686 176.600 0.360 0.000 0.990 245 E CA 0.773 57.390 56.400 0.363 0.000 0.821 245 E CB -0.024 29.862 29.700 0.310 0.000 0.750 245 E HN 0.316 nan 8.360 nan 0.000 0.477 246 L N 0.889 122.281 121.223 0.281 0.000 2.187 246 L HA -0.200 4.156 4.340 0.026 0.000 0.213 246 L C 2.535 179.558 176.870 0.256 0.000 1.100 246 L CA 1.237 56.261 54.840 0.307 0.000 0.765 246 L CB -0.660 41.497 42.059 0.163 0.000 0.904 246 L HN 0.213 nan 8.230 nan 0.000 0.437 247 S N -0.126 115.673 115.700 0.164 0.000 2.469 247 S HA -0.118 4.367 4.470 0.026 0.000 0.238 247 S C 1.754 176.376 174.600 0.038 0.000 0.998 247 S CA 0.794 59.054 58.200 0.100 0.000 0.957 247 S CB -0.506 62.741 63.200 0.078 0.000 0.764 247 S HN 0.456 nan 8.310 nan 0.000 0.514 248 L N -0.635 120.553 121.223 -0.059 0.000 2.492 248 L HA 0.325 4.680 4.340 0.026 0.000 0.223 248 L C 0.043 176.539 176.870 -0.624 0.000 1.132 248 L CA 0.143 54.743 54.840 -0.400 0.000 0.850 248 L CB -0.190 41.468 42.059 -0.669 0.000 0.966 248 L HN 0.246 nan 8.230 nan 0.000 0.454 249 F N -0.268 119.700 119.950 0.031 0.000 2.541 249 F HA 0.534 5.077 4.527 0.027 0.000 0.331 249 F C 0.582 176.394 175.800 0.021 0.000 1.057 249 F CA -1.058 56.954 58.000 0.019 0.000 0.975 249 F CB 0.922 39.929 39.000 0.011 0.000 1.246 249 F HN -0.160 nan 8.300 nan 0.000 0.484 250 R N 0.663 121.292 120.500 0.216 0.000 2.854 250 R HA 0.531 4.887 4.340 0.026 0.000 0.271 250 R C -0.915 175.449 176.300 0.106 0.000 0.996 250 R CA -0.818 55.354 56.100 0.121 0.000 0.961 250 R CB 1.506 31.854 30.300 0.079 0.000 1.182 250 R HN 0.726 nan 8.270 nan 0.000 0.479 251 N N 0.348 119.092 118.700 0.075 0.000 2.307 251 N HA -0.058 4.698 4.740 0.026 0.000 0.248 251 N C -0.530 175.007 175.510 0.044 0.000 1.322 251 N CA -0.232 52.853 53.050 0.057 0.000 0.861 251 N CB 0.368 38.887 38.487 0.054 0.000 1.303 251 N HN 0.775 nan 8.380 nan 0.000 0.498 252 D N 0.668 121.094 120.400 0.042 0.000 2.354 252 D HA 0.056 4.712 4.640 0.026 0.000 0.209 252 D C 1.002 177.320 176.300 0.029 0.000 1.015 252 D CA 0.019 54.039 54.000 0.033 0.000 0.867 252 D CB 0.593 41.411 40.800 0.030 0.000 0.933 252 D HN 0.598 nan 8.370 nan 0.000 0.520 253 I N -3.145 117.445 120.570 0.033 0.000 2.934 253 I HA 0.566 4.752 4.170 0.026 0.000 0.306 253 I C -2.858 173.277 176.117 0.029 0.000 1.110 253 I CA -2.656 58.661 61.300 0.028 0.000 1.019 253 I CB 2.261 40.277 38.000 0.027 0.000 1.227 253 I HN -0.392 nan 8.210 nan 0.000 0.434 254 P HA 0.176 nan 4.420 nan 0.000 0.274 254 P C 0.520 177.834 177.300 0.024 0.000 1.237 254 P CA -0.165 62.951 63.100 0.026 0.000 0.793 254 P CB 0.762 32.476 31.700 0.024 0.000 0.977 255 T N 1.298 115.866 114.554 0.023 0.000 2.685 255 T HA -0.223 4.143 4.350 0.026 0.000 0.268 255 T C 1.837 176.539 174.700 0.003 0.000 1.034 255 T CA 2.298 64.406 62.100 0.013 0.000 1.149 255 T CB -0.813 68.058 68.868 0.006 0.000 0.860 255 T HN 0.566 nan 8.240 nan 0.000 0.449 256 A N 0.769 123.594 122.820 0.009 0.000 2.024 256 A HA -0.173 4.163 4.320 0.026 0.000 0.220 256 A C 2.154 179.738 177.584 0.000 0.000 1.164 256 A CA 1.827 53.866 52.037 0.003 0.000 0.643 256 A CB -0.584 18.424 19.000 0.013 0.000 0.806 256 A HN 0.604 nan 8.150 nan 0.000 0.451 257 Q N -0.372 119.433 119.800 0.008 0.000 2.402 257 Q HA 0.048 4.403 4.340 0.026 0.000 0.206 257 Q C -0.055 175.953 176.000 0.013 0.000 0.919 257 Q CA 0.029 55.838 55.803 0.009 0.000 0.923 257 Q CB 0.110 28.856 28.738 0.013 0.000 1.048 257 Q HN 0.561 nan 8.270 nan 0.000 0.515 258 K N 0.901 121.312 120.400 0.018 0.000 2.350 258 K HA 0.108 4.443 4.320 0.026 0.000 0.279 258 K C 0.680 177.294 176.600 0.024 0.000 1.027 258 K CA -0.334 55.972 56.287 0.032 0.000 0.969 258 K CB 0.746 33.277 32.500 0.052 0.000 0.954 258 K HN 0.051 nan 8.250 nan 0.000 0.474 259 R N 1.693 122.212 120.500 0.032 0.000 2.161 259 R HA 0.137 4.493 4.340 0.026 0.000 0.213 259 R C 0.658 176.992 176.300 0.056 0.000 1.055 259 R CA 0.808 56.926 56.100 0.030 0.000 0.996 259 R CB -0.074 30.244 30.300 0.029 0.000 0.901 259 R HN 0.541 nan 8.270 nan 0.000 0.456 260 I N 1.766 122.389 120.570 0.088 0.000 2.389 260 I HA 0.160 4.346 4.170 0.026 0.000 0.288 260 I C 0.129 176.378 176.117 0.221 0.000 0.999 260 I CA -0.470 60.920 61.300 0.150 0.000 1.129 260 I CB 1.996 40.068 38.000 0.120 0.000 1.288 260 I HN -0.022 nan 8.210 nan 0.000 0.444 261 T N 1.573 116.263 114.554 0.226 0.000 2.888 261 T HA 0.819 5.185 4.350 0.026 0.000 0.288 261 T C -0.300 174.404 174.700 0.006 0.000 1.063 261 T CA -0.798 61.403 62.100 0.167 0.000 1.010 261 T CB 2.000 70.971 68.868 0.171 0.000 1.214 261 T HN 0.568 nan 8.240 nan 0.000 0.533 262 S N -0.751 114.800 115.700 -0.248 0.000 2.588 262 S HA 0.726 5.212 4.470 0.026 0.000 0.275 262 S C -1.364 173.005 174.600 -0.386 0.000 1.130 262 S CA -0.861 56.984 58.200 -0.590 0.000 0.855 262 S CB 2.306 64.788 63.200 -1.196 0.000 1.116 262 S HN 1.075 nan 8.310 nan 0.000 0.472 263 E N 0.633 120.575 120.200 -0.429 0.000 2.317 263 E HA 0.649 5.015 4.350 0.026 0.000 0.270 263 E C -1.882 174.602 176.600 -0.193 0.000 0.885 263 E CA -0.851 55.428 56.400 -0.203 0.000 0.760 263 E CB 2.443 32.067 29.700 -0.128 0.000 1.227 263 E HN 0.555 nan 8.360 nan 0.000 0.434 264 V N 3.026 122.871 119.914 -0.116 0.000 2.864 264 V HA 0.508 4.644 4.120 0.026 0.000 0.314 264 V C -0.756 175.319 176.094 -0.031 0.000 1.073 264 V CA -0.512 61.735 62.300 -0.088 0.000 0.956 264 V CB 1.777 33.550 31.823 -0.083 0.000 1.023 264 V HN 0.909 nan 8.190 nan 0.000 0.435 265 C N 3.561 122.851 119.300 -0.017 0.000 2.399 265 C HA 0.443 4.919 4.460 0.026 0.000 0.348 265 C C 1.811 176.767 174.990 -0.056 0.000 1.183 265 C CA -0.076 58.940 59.018 -0.004 0.000 2.023 265 C CB 1.421 29.183 27.740 0.037 0.000 2.361 265 C HN 0.902 nan 8.230 nan 0.000 0.521 266 V N 1.275 121.222 119.914 0.055 0.000 2.392 266 V HA -0.248 3.888 4.120 0.026 0.000 0.249 266 V C 2.273 178.436 176.094 0.114 0.000 1.059 266 V CA 2.546 64.905 62.300 0.099 0.000 1.051 266 V CB -1.155 30.741 31.823 0.121 0.000 0.658 266 V HN 0.999 nan 8.190 nan 0.000 0.455 267 H N 0.657 119.667 119.070 -0.100 0.000 2.389 267 H HA -0.144 4.428 4.556 0.027 0.000 0.299 267 H C 2.040 177.299 175.328 -0.115 0.000 1.081 267 H CA 2.241 58.184 56.048 -0.176 0.000 1.345 267 H CB -1.139 28.053 29.762 -0.950 0.000 1.393 267 H HN 0.601 nan 8.280 nan 0.000 0.520 268 H N 0.499 119.336 119.070 -0.388 0.000 2.495 268 H HA 0.126 4.698 4.556 0.026 0.000 0.287 268 H C 2.214 177.535 175.328 -0.011 0.000 1.033 268 H CA 0.874 56.816 56.048 -0.176 0.000 1.307 268 H CB 0.242 29.848 29.762 -0.260 0.000 1.401 268 H HN 0.230 nan 8.280 nan 0.000 0.555 269 L N -0.940 120.361 121.223 0.130 0.000 2.446 269 L HA -0.041 4.314 4.340 0.026 0.000 0.219 269 L C 1.930 178.918 176.870 0.196 0.000 1.116 269 L CA 0.179 55.133 54.840 0.190 0.000 0.844 269 L CB 0.079 42.299 42.059 0.268 0.000 0.970 269 L HN 0.531 nan 8.230 nan 0.000 0.457 270 W N 0.033 121.297 121.300 -0.060 0.000 2.922 270 W HA 0.152 4.826 4.660 0.024 0.000 0.260 270 W C 0.248 176.599 176.519 -0.279 0.000 1.088 270 W CA -0.027 57.190 57.345 -0.213 0.000 1.694 270 W CB 0.407 29.657 29.460 -0.350 0.000 1.064 270 W HN -0.188 nan 8.180 nan 0.000 0.611 271 F N 1.999 122.064 119.950 0.192 0.000 2.378 271 F HA 0.321 4.864 4.527 0.028 0.000 0.325 271 F C 0.940 176.710 175.800 -0.050 0.000 1.097 271 F CA -0.218 57.809 58.000 0.046 0.000 1.079 271 F CB 1.409 40.474 39.000 0.108 0.000 1.240 271 F HN -0.279 nan 8.300 nan 0.000 0.519 272 S N -0.852 114.911 115.700 0.106 0.000 2.697 272 S HA 0.326 4.812 4.470 0.026 0.000 0.289 272 S C 0.088 174.590 174.600 -0.163 0.000 1.149 272 S CA -0.570 57.626 58.200 -0.006 0.000 0.850 272 S CB 1.387 64.580 63.200 -0.011 0.000 1.151 272 S HN 0.572 nan 8.310 nan 0.000 0.491 273 D N 0.619 120.918 120.400 -0.168 0.000 2.309 273 D HA -0.131 4.525 4.640 0.026 0.000 0.212 273 D C 1.768 178.028 176.300 -0.066 0.000 0.968 273 D CA 1.711 55.556 54.000 -0.258 0.000 0.882 273 D CB -1.310 39.566 40.800 0.125 0.000 0.918 273 D HN 0.724 nan 8.370 nan 0.000 0.503 274 T N -2.575 111.968 114.554 -0.019 0.000 2.977 274 T HA -0.160 4.206 4.350 0.026 0.000 0.271 274 T C 1.196 175.922 174.700 0.043 0.000 1.105 274 T CA 1.090 63.210 62.100 0.034 0.000 1.116 274 T CB -0.234 68.645 68.868 0.018 0.000 0.878 274 T HN 0.039 nan 8.240 nan 0.000 0.509 275 D N -0.104 120.286 120.400 -0.018 0.000 2.349 275 D HA 0.061 4.717 4.640 0.026 0.000 0.215 275 D C 1.225 177.537 176.300 0.018 0.000 1.016 275 D CA 0.284 54.301 54.000 0.028 0.000 0.870 275 D CB -0.177 40.695 40.800 0.119 0.000 0.917 275 D HN 0.409 nan 8.370 nan 0.000 0.524 276 Y N 1.754 122.074 120.300 0.033 0.000 2.224 276 Y HA -0.092 4.474 4.550 0.027 0.000 0.289 276 Y C 2.667 178.527 175.900 -0.067 0.000 1.146 276 Y CA 0.975 59.018 58.100 -0.096 0.000 1.182 276 Y CB -0.997 37.321 38.460 -0.237 0.000 0.983 276 Y HN 0.005 nan 8.280 nan 0.000 0.524 277 G N -0.403 108.569 108.800 0.288 0.000 2.469 277 G HA2 -0.333 3.643 3.960 0.026 0.000 0.219 277 G HA3 -0.333 3.643 3.960 0.026 0.000 0.219 277 G C 1.873 176.846 174.900 0.121 0.000 1.150 277 G CA 1.257 46.502 45.100 0.241 0.000 0.763 277 G HN 0.351 nan 8.290 nan 0.000 0.561 278 R N -0.463 120.097 120.500 0.100 0.000 2.080 278 R HA 0.260 4.616 4.340 0.026 0.000 0.222 278 R C 2.314 178.641 176.300 0.045 0.000 1.107 278 R CA 0.579 56.724 56.100 0.074 0.000 0.980 278 R CB -0.175 30.182 30.300 0.094 0.000 0.879 278 R HN 0.390 nan 8.270 nan 0.000 0.439 279 L N -0.155 121.086 121.223 0.030 0.000 2.463 279 L HA 0.275 4.631 4.340 0.026 0.000 0.219 279 L C 1.405 178.229 176.870 -0.077 0.000 1.088 279 L CA 0.288 55.113 54.840 -0.024 0.000 0.849 279 L CB 0.053 42.075 42.059 -0.062 0.000 1.012 279 L HN 0.541 nan 8.230 nan 0.000 0.468 280 G N 1.321 110.092 108.800 -0.050 0.000 2.634 280 G HA2 -0.418 3.558 3.960 0.026 0.000 0.309 280 G HA3 -0.418 3.558 3.960 0.026 0.000 0.309 280 G C 0.628 175.428 174.900 -0.167 0.000 1.265 280 G CA 0.624 45.653 45.100 -0.118 0.000 0.998 280 G HN 0.321 nan 8.290 nan 0.000 0.551 281 N N 1.298 119.850 118.700 -0.247 0.000 2.520 281 N HA -0.044 4.712 4.740 0.026 0.000 0.185 281 N C 2.189 177.466 175.510 -0.388 0.000 1.068 281 N CA 0.982 53.840 53.050 -0.320 0.000 0.911 281 N CB -0.232 38.052 38.487 -0.338 0.000 0.961 281 N HN 0.455 nan 8.380 nan 0.000 0.446 282 R N 0.867 121.143 120.500 -0.373 0.000 2.241 282 R HA -0.008 4.347 4.340 0.026 0.000 0.224 282 R C 1.460 177.528 176.300 -0.386 0.000 1.101 282 R CA 0.614 56.482 56.100 -0.387 0.000 0.995 282 R CB -0.393 29.761 30.300 -0.243 0.000 0.870 282 R HN 0.475 nan 8.270 nan 0.000 0.463 283 I N -2.180 118.164 120.570 -0.378 0.000 3.762 283 I HA 0.314 4.500 4.170 0.026 0.000 0.333 283 I C -0.071 175.983 176.117 -0.105 0.000 1.566 283 I CA -0.610 60.469 61.300 -0.369 0.000 1.129 283 I CB 0.310 38.112 38.000 -0.330 0.000 1.218 283 I HN -0.268 nan 8.210 nan 0.000 0.456 284 K N 2.504 122.702 120.400 -0.338 0.000 2.316 284 K HA 0.204 4.540 4.320 0.026 0.000 0.289 284 K C -1.393 175.043 176.600 -0.273 0.000 1.070 284 K CA -0.272 55.856 56.287 -0.265 0.000 0.928 284 K CB 0.655 32.881 32.500 -0.457 0.000 1.039 284 K HN 0.335 nan 8.250 nan 0.000 0.480 285 W N 2.224 123.597 121.300 0.121 0.000 3.031 285 W HA 0.300 4.978 4.660 0.029 0.000 0.337 285 W C -0.711 176.023 176.519 0.359 0.000 1.187 285 W CA -0.903 56.558 57.345 0.193 0.000 1.166 285 W CB 1.996 31.573 29.460 0.195 0.000 1.437 285 W HN 0.498 nan 8.180 nan 0.000 0.551 286 N N 2.028 121.053 118.700 0.541 0.000 2.372 286 N HA 0.424 5.179 4.740 0.026 0.000 0.285 286 N C -2.601 173.029 175.510 0.201 0.000 1.008 286 N CA -1.738 51.554 53.050 0.404 0.000 0.880 286 N CB 1.469 40.186 38.487 0.383 0.000 1.239 286 N HN -0.228 nan 8.380 nan 0.000 0.484 287 P HA 0.114 nan 4.420 nan 0.000 0.269 287 P C -0.492 177.004 177.300 0.325 0.000 1.215 287 P CA -0.303 62.840 63.100 0.072 0.000 0.780 287 P CB 0.492 32.117 31.700 -0.124 0.000 0.898 288 A N 3.043 126.006 122.820 0.238 0.000 2.445 288 A HA 0.201 4.536 4.320 0.026 0.000 0.242 288 A C 0.411 178.266 177.584 0.450 0.000 1.075 288 A CA -0.214 52.039 52.037 0.359 0.000 0.777 288 A CB -0.477 18.561 19.000 0.065 0.000 1.013 288 A HN 0.427 nan 8.150 nan 0.000 0.493 289 I N 1.952 122.814 120.570 0.487 0.000 2.668 289 I HA 0.047 4.233 4.170 0.026 0.000 0.285 289 I C 0.829 177.105 176.117 0.265 0.000 1.168 289 I CA 0.930 62.416 61.300 0.309 0.000 1.424 289 I CB -0.279 37.791 38.000 0.117 0.000 1.377 289 I HN 0.780 nan 8.210 nan 0.000 0.560 290 K N 5.181 125.699 120.400 0.198 0.000 1.932 290 K HA 0.450 4.785 4.320 0.026 0.000 0.262 290 K C -0.046 176.612 176.600 0.097 0.000 0.987 290 K CA -0.915 55.465 56.287 0.155 0.000 1.217 290 K CB 0.739 33.316 32.500 0.129 0.000 2.659 290 K HN 0.320 nan 8.250 nan 0.000 0.982 291 K N 1.873 122.319 120.400 0.077 0.000 2.168 291 K HA 0.000 4.336 4.320 0.026 0.000 0.258 291 K C 0.933 177.553 176.600 0.033 0.000 1.010 291 K CA 0.174 56.491 56.287 0.050 0.000 0.929 291 K CB 0.810 33.334 32.500 0.041 0.000 0.998 291 K HN 0.513 nan 8.250 nan 0.000 0.479 292 E N 1.155 121.365 120.200 0.017 0.000 2.130 292 E HA -0.249 4.117 4.350 0.026 0.000 0.196 292 E C 1.622 178.223 176.600 0.002 0.000 0.998 292 E CA 1.998 58.399 56.400 0.000 0.000 0.806 292 E CB 0.100 29.794 29.700 -0.011 0.000 0.738 292 E HN 0.663 nan 8.360 nan 0.000 0.459 293 S N 0.225 115.930 115.700 0.008 0.000 2.423 293 S HA -0.164 4.321 4.470 0.026 0.000 0.231 293 S C 1.501 176.111 174.600 0.016 0.000 1.014 293 S CA 1.249 59.454 58.200 0.008 0.000 0.965 293 S CB -0.110 63.094 63.200 0.008 0.000 0.785 293 S HN 0.251 nan 8.310 nan 0.000 0.495 294 D N 1.687 122.103 120.400 0.027 0.000 2.103 294 D HA -0.055 4.601 4.640 0.026 0.000 0.199 294 D C 2.161 178.485 176.300 0.041 0.000 0.978 294 D CA 0.940 54.962 54.000 0.037 0.000 0.829 294 D CB -0.391 40.440 40.800 0.051 0.000 0.981 294 D HN 0.430 nan 8.370 nan 0.000 0.464 295 R N 0.869 121.394 120.500 0.043 0.000 2.103 295 R HA -0.173 4.183 4.340 0.026 0.000 0.242 295 R C 1.854 178.168 176.300 0.022 0.000 1.142 295 R CA 1.318 57.443 56.100 0.041 0.000 0.960 295 R CB 0.136 30.448 30.300 0.021 0.000 0.858 295 R HN 0.030 nan 8.270 nan 0.000 0.439 296 E N 0.172 120.374 120.200 0.003 0.000 2.077 296 E HA -0.151 4.215 4.350 0.026 0.000 0.193 296 E C 1.842 178.448 176.600 0.010 0.000 0.989 296 E CA 1.389 57.782 56.400 -0.011 0.000 0.800 296 E CB -0.361 29.328 29.700 -0.018 0.000 0.746 296 E HN 0.479 nan 8.360 nan 0.000 0.452 297 A N 0.955 123.788 122.820 0.022 0.000 1.930 297 A HA -0.083 4.253 4.320 0.026 0.000 0.217 297 A C 2.393 180.005 177.584 0.046 0.000 1.175 297 A CA 0.906 52.962 52.037 0.032 0.000 0.627 297 A CB -0.623 18.396 19.000 0.032 0.000 0.815 297 A HN 0.178 nan 8.150 nan 0.000 0.443 298 L N -1.036 120.217 121.223 0.050 0.000 2.046 298 L HA -0.194 4.162 4.340 0.026 0.000 0.208 298 L C 2.838 179.777 176.870 0.116 0.000 1.077 298 L CA 1.518 56.394 54.840 0.060 0.000 0.747 298 L CB -0.525 41.567 42.059 0.054 0.000 0.896 298 L HN 0.329 nan 8.230 nan 0.000 0.432 299 R N 0.129 120.714 120.500 0.142 0.000 2.083 299 R HA -0.178 4.178 4.340 0.026 0.000 0.237 299 R C 2.472 178.899 176.300 0.213 0.000 1.137 299 R CA 1.528 57.769 56.100 0.234 0.000 0.951 299 R CB -0.663 29.626 30.300 -0.019 0.000 0.851 299 R HN 0.371 nan 8.270 nan 0.000 0.434 300 A N 1.124 124.001 122.820 0.095 0.000 1.908 300 A HA -0.136 4.199 4.320 0.026 0.000 0.218 300 A C 2.342 179.979 177.584 0.089 0.000 1.181 300 A CA 1.785 53.869 52.037 0.078 0.000 0.627 300 A CB -0.683 18.342 19.000 0.042 0.000 0.818 300 A HN 0.429 nan 8.150 nan 0.000 0.445 301 A N -0.807 122.059 122.820 0.078 0.000 2.014 301 A HA 0.124 4.460 4.320 0.026 0.000 0.218 301 A C 2.157 179.764 177.584 0.039 0.000 1.163 301 A CA 1.427 53.495 52.037 0.051 0.000 0.652 301 A CB -0.652 18.366 19.000 0.030 0.000 0.808 301 A HN 0.335 nan 8.150 nan 0.000 0.449 302 V N 0.166 120.122 119.914 0.070 0.000 2.295 302 V HA -0.262 3.874 4.120 0.026 0.000 0.246 302 V C 2.646 178.767 176.094 0.045 0.000 1.049 302 V CA 2.233 64.541 62.300 0.014 0.000 1.024 302 V CB -0.736 31.049 31.823 -0.063 0.000 0.648 302 V HN 0.545 nan 8.190 nan 0.000 0.447 303 R N 1.165 121.749 120.500 0.141 0.000 2.092 303 R HA -0.138 4.217 4.340 0.026 0.000 0.231 303 R C 2.029 178.370 176.300 0.068 0.000 1.119 303 R CA 1.764 57.938 56.100 0.124 0.000 0.970 303 R CB -0.481 29.907 30.300 0.148 0.000 0.864 303 R HN 0.796 nan 8.270 nan 0.000 0.440 304 N N -0.896 117.839 118.700 0.059 0.000 2.422 304 N HA 0.016 4.772 4.740 0.026 0.000 0.181 304 N C 1.079 176.610 175.510 0.035 0.000 1.080 304 N CA 1.057 54.134 53.050 0.045 0.000 0.893 304 N CB 0.566 39.080 38.487 0.045 0.000 0.973 304 N HN 0.254 nan 8.380 nan 0.000 0.456 305 G N 0.053 108.868 108.800 0.025 0.000 2.195 305 G HA2 -0.343 3.633 3.960 0.026 0.000 0.224 305 G HA3 -0.343 3.633 3.960 0.026 0.000 0.224 305 G C 1.108 176.016 174.900 0.012 0.000 0.990 305 G CA 0.231 45.340 45.100 0.015 0.000 0.639 305 G HN 0.396 nan 8.290 nan 0.000 0.514 306 R N 0.064 120.578 120.500 0.023 0.000 2.120 306 R HA 0.224 4.580 4.340 0.026 0.000 0.234 306 R C 1.188 177.443 176.300 -0.076 0.000 1.123 306 R CA 1.073 57.192 56.100 0.032 0.000 0.975 306 R CB -0.149 30.190 30.300 0.064 0.000 0.866 306 R HN 0.535 nan 8.270 nan 0.000 0.446 307 I N 0.845 121.359 120.570 -0.094 0.000 2.336 307 I HA 0.028 4.214 4.170 0.026 0.000 0.292 307 I C 0.356 176.407 176.117 -0.110 0.000 0.991 307 I CA -0.298 60.904 61.300 -0.164 0.000 1.227 307 I CB 1.789 39.706 38.000 -0.138 0.000 1.366 307 I HN 0.128 nan 8.210 nan 0.000 0.466 308 D N 6.278 126.612 120.400 -0.110 0.000 2.162 308 D HA 0.084 4.739 4.640 0.026 0.000 0.205 308 D C 0.481 176.759 176.300 -0.036 0.000 0.964 308 D CA 1.428 55.399 54.000 -0.048 0.000 0.847 308 D CB 0.654 41.444 40.800 -0.016 0.000 0.988 308 D HN 0.497 nan 8.370 nan 0.000 0.480 309 I N -2.642 117.913 120.570 -0.025 0.000 3.095 309 I HA 0.471 4.657 4.170 0.026 0.000 0.310 309 I C -1.293 174.802 176.117 -0.036 0.000 1.196 309 I CA -1.113 60.180 61.300 -0.011 0.000 0.985 309 I CB 2.604 40.650 38.000 0.078 0.000 1.250 309 I HN -0.346 nan 8.210 nan 0.000 0.446 310 I N 2.443 122.983 120.570 -0.051 0.000 2.474 310 I HA 0.838 5.024 4.170 0.026 0.000 0.294 310 I C 0.092 176.206 176.117 -0.005 0.000 1.005 310 I CA -0.392 60.873 61.300 -0.059 0.000 1.113 310 I CB 1.847 39.767 38.000 -0.134 0.000 1.289 310 I HN 0.926 nan 8.210 nan 0.000 0.436 311 A N 2.975 125.812 122.820 0.028 0.000 2.566 311 A HA 0.733 5.069 4.320 0.026 0.000 0.291 311 A C 0.320 177.966 177.584 0.103 0.000 1.278 311 A CA 0.208 52.286 52.037 0.069 0.000 0.711 311 A CB 1.204 20.264 19.000 0.100 0.000 1.332 311 A HN 0.690 nan 8.150 nan 0.000 0.478 312 T N -4.116 110.529 114.554 0.151 0.000 3.026 312 T HA 0.235 4.601 4.350 0.026 0.000 0.245 312 T C 0.385 175.277 174.700 0.320 0.000 1.004 312 T CA 1.326 63.559 62.100 0.223 0.000 1.069 312 T CB -0.094 68.907 68.868 0.221 0.000 1.005 312 T HN 1.000 nan 8.240 nan 0.000 0.472 313 D N 1.254 121.844 120.400 0.318 0.000 2.837 313 D HA -0.213 4.443 4.640 0.026 0.000 0.230 313 D C -0.164 176.400 176.300 0.441 0.000 1.152 313 D CA 0.605 54.861 54.000 0.427 0.000 0.736 313 D CB -2.495 38.634 40.800 0.549 0.000 1.084 313 D HN 0.867 nan 8.370 nan 0.000 0.429 314 H N 0.042 119.276 119.070 0.274 0.000 3.216 314 H HA 0.306 4.878 4.556 0.026 0.000 0.283 314 H C 0.111 175.616 175.328 0.295 0.000 0.921 314 H CA 1.369 57.565 56.048 0.247 0.000 1.419 314 H CB 0.240 30.142 29.762 0.234 0.000 1.460 314 H HN 0.270 nan 8.280 nan 0.000 0.553 315 A N 6.967 129.738 122.820 -0.081 0.000 3.156 315 A HA 0.294 4.630 4.320 0.026 0.000 0.311 315 A C -2.886 174.496 177.584 -0.336 0.000 1.129 315 A CA -1.391 50.602 52.037 -0.073 0.000 0.809 315 A CB 0.284 19.291 19.000 0.011 0.000 1.257 315 A HN 0.531 nan 8.150 nan 0.000 0.491 316 P HA 0.301 nan 4.420 nan 0.000 0.269 316 P C -0.554 176.477 177.300 -0.447 0.000 1.209 316 P CA 0.609 63.470 63.100 -0.399 0.000 0.776 316 P CB 0.471 31.981 31.700 -0.318 0.000 0.876 317 H N 0.539 119.629 119.070 0.033 0.000 2.895 317 H HA 0.340 4.912 4.556 0.026 0.000 0.373 317 H C 0.118 175.581 175.328 0.227 0.000 1.174 317 H CA -0.764 55.332 56.048 0.080 0.000 1.144 317 H CB 1.189 30.989 29.762 0.064 0.000 1.793 317 H HN 0.232 nan 8.280 nan 0.000 0.551 318 L N 1.943 123.329 121.223 0.272 0.000 2.473 318 L HA 0.013 4.369 4.340 0.026 0.000 0.268 318 L C 1.943 178.884 176.870 0.120 0.000 1.215 318 L CA -0.208 54.770 54.840 0.231 0.000 0.823 318 L CB 0.627 42.792 42.059 0.177 0.000 1.099 318 L HN 0.466 nan 8.230 nan 0.000 0.483 319 L N 1.063 122.278 121.223 -0.015 0.000 2.131 319 L HA -0.195 4.161 4.340 0.026 0.000 0.210 319 L C 2.746 179.503 176.870 -0.190 0.000 1.092 319 L CA 1.335 56.012 54.840 -0.272 0.000 0.759 319 L CB -0.448 41.426 42.059 -0.308 0.000 0.903 319 L HN 0.714 nan 8.230 nan 0.000 0.435 320 R N 0.312 120.758 120.500 -0.090 0.000 2.127 320 R HA -0.190 4.166 4.340 0.026 0.000 0.238 320 R C 1.645 177.888 176.300 -0.094 0.000 1.134 320 R CA 1.579 57.630 56.100 -0.082 0.000 0.975 320 R CB -0.574 29.700 30.300 -0.043 0.000 0.865 320 R HN 0.401 nan 8.270 nan 0.000 0.447 321 E N 0.539 120.697 120.200 -0.070 0.000 2.358 321 E HA -0.014 4.352 4.350 0.026 0.000 0.195 321 E C 1.185 177.666 176.600 -0.198 0.000 1.010 321 E CA 0.415 56.758 56.400 -0.096 0.000 0.856 321 E CB 0.246 29.937 29.700 -0.015 0.000 0.795 321 E HN 0.233 nan 8.360 nan 0.000 0.504 322 K N 0.833 121.093 120.400 -0.232 0.000 2.393 322 K HA 0.092 4.428 4.320 0.026 0.000 0.193 322 K C 0.308 176.731 176.600 -0.295 0.000 1.026 322 K CA 0.305 56.398 56.287 -0.323 0.000 1.064 322 K CB 0.341 32.551 32.500 -0.484 0.000 0.833 322 K HN 0.101 nan 8.250 nan 0.000 0.521 323 E N 0.982 121.043 120.200 -0.232 0.000 2.383 323 E HA 0.281 4.647 4.350 0.026 0.000 0.264 323 E C 0.828 177.327 176.600 -0.169 0.000 1.050 323 E CA 0.403 56.688 56.400 -0.191 0.000 0.896 323 E CB 0.863 30.473 29.700 -0.150 0.000 0.982 323 E HN 0.315 nan 8.360 nan 0.000 0.424 324 G N 1.643 110.352 108.800 -0.152 0.000 2.447 324 G HA2 -0.194 3.782 3.960 0.026 0.000 0.220 324 G HA3 -0.194 3.782 3.960 0.026 0.000 0.220 324 G C -0.079 174.742 174.900 -0.131 0.000 1.261 324 G CA -0.250 44.774 45.100 -0.126 0.000 1.000 324 G HN 0.738 nan 8.290 nan 0.000 0.515 325 S N -1.358 114.275 115.700 -0.111 0.000 2.608 325 S HA 0.337 4.823 4.470 0.026 0.000 0.261 325 S C 2.077 176.600 174.600 -0.128 0.000 1.314 325 S CA 0.857 58.994 58.200 -0.105 0.000 0.992 325 S CB 0.782 63.930 63.200 -0.086 0.000 0.935 325 S HN 2.405 nan 8.310 nan 0.000 0.564 326 C N 0.957 120.188 119.300 -0.115 0.000 2.443 326 C HA 0.162 4.638 4.460 0.026 0.000 0.290 326 C C 1.834 176.783 174.990 -0.068 0.000 1.476 326 C CA 0.004 58.947 59.018 -0.125 0.000 1.772 326 C CB -2.128 25.581 27.740 -0.053 0.000 1.714 326 C HN 0.771 nan 8.230 nan 0.000 0.562 327 L N -0.444 120.740 121.223 -0.066 0.000 2.463 327 L HA 0.107 4.463 4.340 0.026 0.000 0.219 327 L C 2.780 179.610 176.870 -0.066 0.000 1.088 327 L CA 0.810 55.622 54.840 -0.046 0.000 0.849 327 L CB -0.452 41.582 42.059 -0.042 0.000 1.012 327 L HN 0.329 nan 8.230 nan 0.000 0.468 328 Q N 0.287 120.032 119.800 -0.092 0.000 2.394 328 Q HA 0.271 4.627 4.340 0.026 0.000 0.218 328 Q C 0.888 176.806 176.000 -0.137 0.000 0.907 328 Q CA 0.156 55.898 55.803 -0.101 0.000 0.919 328 Q CB 0.437 29.118 28.738 -0.095 0.000 1.051 328 Q HN 0.372 nan 8.270 nan 0.000 0.538 329 A N 1.262 123.979 122.820 -0.171 0.000 2.407 329 A HA 0.573 4.908 4.320 0.026 0.000 0.248 329 A C -0.025 177.401 177.584 -0.263 0.000 1.082 329 A CA -0.142 51.760 52.037 -0.226 0.000 0.785 329 A CB 0.185 19.030 19.000 -0.258 0.000 1.020 329 A HN 0.324 nan 8.150 nan 0.000 0.489 330 A N 2.046 124.664 122.820 -0.337 0.000 2.425 330 A HA 0.520 4.856 4.320 0.026 0.000 0.249 330 A C 0.689 178.030 177.584 -0.405 0.000 1.084 330 A CA -0.036 51.723 52.037 -0.462 0.000 0.781 330 A CB -0.040 18.417 19.000 -0.906 0.000 1.019 330 A HN 0.864 nan 8.150 nan 0.000 0.490 331 S N 0.126 115.660 115.700 -0.276 0.000 2.562 331 S HA 0.712 5.197 4.470 0.026 0.000 0.275 331 S C 0.389 174.947 174.600 -0.071 0.000 1.281 331 S CA 0.517 58.617 58.200 -0.166 0.000 1.045 331 S CB 1.017 64.237 63.200 0.032 0.000 0.962 331 S HN 2.146 nan 8.310 nan 0.000 0.503 332 G N 0.808 109.439 108.800 -0.282 0.000 2.592 332 G HA2 0.424 4.400 3.960 0.026 0.000 0.685 332 G HA3 0.424 4.400 3.960 0.026 0.000 0.685 332 G C -0.546 174.198 174.900 -0.261 0.000 1.278 332 G CA -0.511 44.465 45.100 -0.206 0.000 0.822 332 G HN 1.092 nan 8.290 nan 0.000 0.652 333 G N 0.851 109.493 108.800 -0.263 0.000 2.623 333 G HA2 0.930 4.906 3.960 0.026 0.000 0.290 333 G HA3 0.930 4.906 3.960 0.026 0.000 0.290 333 G C -3.246 171.444 174.900 -0.351 0.000 1.437 333 G CA -0.330 44.572 45.100 -0.331 0.000 0.798 333 G HN 0.735 nan 8.290 nan 0.000 0.488 334 P HA 0.429 nan 4.420 nan 0.000 0.274 334 P C -0.097 177.161 177.300 -0.071 0.000 1.231 334 P CA -0.249 62.484 63.100 -0.612 0.000 0.790 334 P CB 2.065 33.426 31.700 -0.565 0.000 0.951 335 L N 1.225 122.638 121.223 0.318 0.000 3.712 335 L HA 0.069 4.425 4.340 0.026 0.000 0.357 335 L C 2.120 179.169 176.870 0.299 0.000 1.071 335 L CA 0.125 55.195 54.840 0.383 0.000 1.346 335 L CB -0.192 42.069 42.059 0.337 0.000 1.923 335 L HN 0.065 nan 8.230 nan 0.000 0.621 336 V N 0.689 120.764 119.914 0.269 0.000 2.490 336 V HA -0.279 3.856 4.120 0.026 0.000 0.250 336 V C 2.223 178.197 176.094 -0.200 0.000 1.061 336 V CA 2.442 64.713 62.300 -0.047 0.000 1.064 336 V CB 0.130 31.793 31.823 -0.267 0.000 0.670 336 V HN 0.550 nan 8.190 nan 0.000 0.461 337 Q N -1.087 118.539 119.800 -0.290 0.000 2.291 337 Q HA -0.202 4.154 4.340 0.026 0.000 0.205 337 Q C 1.418 176.937 176.000 -0.801 0.000 0.970 337 Q CA 2.043 57.491 55.803 -0.592 0.000 0.876 337 Q CB 0.044 28.354 28.738 -0.713 0.000 0.935 337 Q HN 0.917 nan 8.270 nan 0.000 0.455 338 H N -2.322 116.633 119.070 -0.192 0.000 3.233 338 H HA 0.188 4.760 4.556 0.026 0.000 0.263 338 H C 1.686 176.619 175.328 -0.658 0.000 1.168 338 H CA 0.376 56.139 56.048 -0.475 0.000 1.159 338 H CB 0.637 30.155 29.762 -0.407 0.000 1.593 338 H HN 0.067 nan 8.280 nan 0.000 0.580 339 S N 1.060 116.608 115.700 -0.255 0.000 2.359 339 S HA -0.170 4.316 4.470 0.026 0.000 0.224 339 S C 2.098 176.523 174.600 -0.292 0.000 1.035 339 S CA 1.448 59.524 58.200 -0.207 0.000 1.018 339 S CB -0.173 63.004 63.200 -0.038 0.000 0.876 339 S HN 0.362 nan 8.310 nan 0.000 0.448 340 L N 1.746 122.808 121.223 -0.268 0.000 2.046 340 L HA 0.052 4.408 4.340 0.026 0.000 0.208 340 L C 2.193 178.872 176.870 -0.318 0.000 1.077 340 L CA 1.703 56.404 54.840 -0.231 0.000 0.747 340 L CB -0.753 41.214 42.059 -0.155 0.000 0.896 340 L HN 0.426 nan 8.230 nan 0.000 0.432 341 L N -0.690 120.233 121.223 -0.501 0.000 2.042 341 L HA -0.208 4.148 4.340 0.026 0.000 0.210 341 L C 2.677 179.177 176.870 -0.617 0.000 1.076 341 L CA 1.234 55.693 54.840 -0.634 0.000 0.749 341 L CB -1.116 40.292 42.059 -1.086 0.000 0.893 341 L HN 0.400 nan 8.230 nan 0.000 0.432 342 A N 0.348 122.665 122.820 -0.838 0.000 1.877 342 A HA -0.147 4.189 4.320 0.026 0.000 0.216 342 A C 2.264 179.829 177.584 -0.032 0.000 1.186 342 A CA 1.335 53.040 52.037 -0.553 0.000 0.620 342 A CB -0.679 17.694 19.000 -1.044 0.000 0.822 342 A HN 0.343 nan 8.150 nan 0.000 0.443 343 L N -0.659 120.520 121.223 -0.073 0.000 2.046 343 L HA -0.190 4.165 4.340 0.026 0.000 0.208 343 L C 2.525 179.447 176.870 0.086 0.000 1.077 343 L CA 1.096 55.982 54.840 0.077 0.000 0.747 343 L CB -0.556 41.475 42.059 -0.046 0.000 0.896 343 L HN 0.364 nan 8.230 nan 0.000 0.432 344 L N -0.582 120.600 121.223 -0.067 0.000 2.141 344 L HA -0.198 4.157 4.340 0.026 0.000 0.209 344 L C 2.562 179.467 176.870 0.058 0.000 1.094 344 L CA 0.841 55.578 54.840 -0.172 0.000 0.763 344 L CB -0.353 41.311 42.059 -0.659 0.000 0.908 344 L HN 0.235 nan 8.230 nan 0.000 0.437 345 E N 0.694 121.034 120.200 0.233 0.000 2.077 345 E HA -0.187 4.179 4.350 0.026 0.000 0.193 345 E C 2.195 178.991 176.600 0.326 0.000 0.989 345 E CA 1.173 57.828 56.400 0.424 0.000 0.800 345 E CB -0.171 29.945 29.700 0.693 0.000 0.746 345 E HN 0.370 nan 8.360 nan 0.000 0.452 346 L N -0.353 121.058 121.223 0.314 0.000 2.131 346 L HA -0.219 4.137 4.340 0.026 0.000 0.210 346 L C 2.460 179.393 176.870 0.105 0.000 1.092 346 L CA 0.837 55.775 54.840 0.163 0.000 0.759 346 L CB -0.443 41.717 42.059 0.168 0.000 0.903 346 L HN 0.334 nan 8.230 nan 0.000 0.435 347 C N -0.143 119.261 119.300 0.173 0.000 2.425 347 C HA -0.109 4.367 4.460 0.026 0.000 0.277 347 C C 2.512 177.581 174.990 0.131 0.000 1.280 347 C CA 0.537 59.642 59.018 0.145 0.000 1.744 347 C CB -1.172 26.648 27.740 0.133 0.000 1.989 347 C HN 0.573 nan 8.230 nan 0.000 0.491 348 N N 0.788 119.594 118.700 0.177 0.000 2.348 348 N HA -0.126 4.630 4.740 0.026 0.000 0.185 348 N C 1.576 177.145 175.510 0.100 0.000 1.019 348 N CA 1.088 54.237 53.050 0.165 0.000 0.880 348 N CB -0.365 38.250 38.487 0.214 0.000 0.965 348 N HN 0.666 nan 8.380 nan 0.000 0.437 349 Q N -1.318 118.526 119.800 0.073 0.000 2.319 349 Q HA 0.252 4.608 4.340 0.026 0.000 0.202 349 Q C 0.758 176.748 176.000 -0.016 0.000 0.896 349 Q CA 0.276 56.090 55.803 0.019 0.000 0.942 349 Q CB 0.632 29.365 28.738 -0.008 0.000 1.083 349 Q HN 0.364 nan 8.270 nan 0.000 0.510 350 G N 0.778 109.576 108.800 -0.004 0.000 2.179 350 G HA2 -0.260 3.716 3.960 0.026 0.000 0.260 350 G HA3 -0.260 3.716 3.960 0.026 0.000 0.260 350 G C 0.764 175.615 174.900 -0.082 0.000 0.977 350 G CA 0.288 45.377 45.100 -0.018 0.000 0.641 350 G HN 0.298 nan 8.290 nan 0.000 0.533 351 I N -0.648 119.813 120.570 -0.182 0.000 2.252 351 I HA 0.193 4.379 4.170 0.026 0.000 0.245 351 I C 1.133 176.914 176.117 -0.561 0.000 1.102 351 I CA 1.120 62.154 61.300 -0.443 0.000 1.385 351 I CB -0.973 36.633 38.000 -0.658 0.000 1.064 351 I HN 0.165 nan 8.210 nan 0.000 0.414 352 F N -0.309 119.648 119.950 0.011 0.000 2.620 352 F HA 0.395 4.934 4.527 0.021 0.000 0.320 352 F C 0.645 176.443 175.800 -0.003 0.000 1.069 352 F CA -1.548 56.450 58.000 -0.003 0.000 0.953 352 F CB 1.027 40.016 39.000 -0.018 0.000 1.322 352 F HN -0.267 nan 8.300 nan 0.000 0.479 353 S N 1.290 117.114 115.700 0.207 0.000 2.646 353 S HA 0.437 4.923 4.470 0.026 0.000 0.276 353 S C 0.976 175.606 174.600 0.049 0.000 1.222 353 S CA -0.731 57.532 58.200 0.104 0.000 1.014 353 S CB 0.876 64.119 63.200 0.072 0.000 0.991 353 S HN 0.475 nan 8.310 nan 0.000 0.533 354 I N 1.235 121.817 120.570 0.019 0.000 2.264 354 I HA -0.147 4.039 4.170 0.026 0.000 0.248 354 I C 2.298 178.318 176.117 -0.163 0.000 1.111 354 I CA 1.497 62.747 61.300 -0.083 0.000 1.382 354 I CB -1.648 36.352 38.000 0.001 0.000 1.060 354 I HN 0.710 nan 8.210 nan 0.000 0.418 355 E N 1.088 121.250 120.200 -0.064 0.000 2.058 355 E HA -0.217 4.149 4.350 0.026 0.000 0.194 355 E C 2.105 178.639 176.600 -0.109 0.000 0.997 355 E CA 1.247 57.610 56.400 -0.061 0.000 0.801 355 E CB -0.265 29.447 29.700 0.021 0.000 0.746 355 E HN 0.501 nan 8.360 nan 0.000 0.450 356 E N -0.049 120.100 120.200 -0.084 0.000 2.077 356 E HA -0.174 4.192 4.350 0.026 0.000 0.193 356 E C 1.902 178.359 176.600 -0.238 0.000 0.989 356 E CA 0.795 57.124 56.400 -0.119 0.000 0.800 356 E CB -0.059 29.602 29.700 -0.066 0.000 0.746 356 E HN 0.174 nan 8.360 nan 0.000 0.452 357 I N 0.649 121.053 120.570 -0.277 0.000 2.226 357 I HA -0.202 3.984 4.170 0.026 0.000 0.245 357 I C 2.375 178.245 176.117 -0.412 0.000 1.100 357 I CA 1.003 62.087 61.300 -0.360 0.000 1.374 357 I CB -1.016 36.785 38.000 -0.331 0.000 1.057 357 I HN 0.016 nan 8.210 nan 0.000 0.413 358 V N 0.385 120.002 119.914 -0.494 0.000 2.343 358 V HA -0.234 3.902 4.120 0.026 0.000 0.247 358 V C 2.599 178.306 176.094 -0.645 0.000 1.051 358 V CA 1.828 63.770 62.300 -0.597 0.000 1.036 358 V CB -0.683 30.769 31.823 -0.619 0.000 0.654 358 V HN 0.359 nan 8.190 nan 0.000 0.451 359 S N -0.453 114.969 115.700 -0.463 0.000 2.368 359 S HA -0.167 4.319 4.470 0.026 0.000 0.225 359 S C 2.003 176.475 174.600 -0.213 0.000 1.030 359 S CA 1.195 59.222 58.200 -0.288 0.000 0.999 359 S CB -0.231 62.936 63.200 -0.056 0.000 0.844 359 S HN 0.476 nan 8.310 nan 0.000 0.459 360 K N 0.964 121.231 120.400 -0.222 0.000 2.228 360 K HA 0.035 4.371 4.320 0.026 0.000 0.202 360 K C 2.147 178.652 176.600 -0.157 0.000 1.051 360 K CA 1.364 57.545 56.287 -0.177 0.000 0.960 360 K CB -0.611 31.752 32.500 -0.228 0.000 0.743 360 K HN 0.635 nan 8.250 nan 0.000 0.458 361 T N -3.289 111.140 114.554 -0.208 0.000 3.022 361 T HA 0.376 4.742 4.350 0.026 0.000 0.250 361 T C 1.567 176.186 174.700 -0.135 0.000 1.060 361 T CA 0.420 62.427 62.100 -0.155 0.000 1.013 361 T CB 0.549 69.312 68.868 -0.176 0.000 0.982 361 T HN 0.063 nan 8.240 nan 0.000 0.508 362 A N 0.670 123.362 122.820 -0.212 0.000 1.878 362 A HA 0.320 4.656 4.320 0.026 0.000 0.201 362 A C 1.938 179.408 177.584 -0.189 0.000 1.831 362 A CA 0.105 52.027 52.037 -0.191 0.000 1.050 362 A CB -0.434 18.415 19.000 -0.251 0.000 1.063 362 A HN 0.355 nan 8.150 nan 0.000 0.588 363 H N 0.847 119.691 119.070 -0.376 0.000 2.293 363 H HA -0.044 4.525 4.556 0.021 0.000 0.300 363 H C 2.054 177.277 175.328 -0.175 0.000 1.082 363 H CA 1.780 57.448 56.048 -0.633 0.000 1.308 363 H CB -0.317 29.145 29.762 -0.501 0.000 1.375 363 H HN 0.335 nan 8.280 nan 0.000 0.495 364 I N 0.475 121.076 120.570 0.051 0.000 2.286 364 I HA -0.071 4.115 4.170 0.026 0.000 0.245 364 I C -0.625 175.540 176.117 0.079 0.000 1.104 364 I CA 0.397 61.741 61.300 0.073 0.000 1.397 364 I CB -2.108 35.911 38.000 0.032 0.000 1.072 364 I HN 0.146 nan 8.210 nan 0.000 0.417 365 P HA -0.142 nan 4.420 nan 0.000 0.216 365 P C 1.743 179.207 177.300 0.273 0.000 1.153 365 P CA 2.084 65.313 63.100 0.215 0.000 0.858 365 P CB 0.042 31.850 31.700 0.180 0.000 0.789 366 A N -1.207 121.736 122.820 0.205 0.000 1.902 366 A HA -0.162 4.173 4.320 0.026 0.000 0.217 366 A C 2.240 179.983 177.584 0.267 0.000 1.181 366 A CA 2.317 54.509 52.037 0.259 0.000 0.623 366 A CB -1.802 17.385 19.000 0.312 0.000 0.818 366 A HN 0.154 nan 8.150 nan 0.000 0.443 367 T N 0.021 114.722 114.554 0.246 0.000 2.737 367 T HA -0.073 4.293 4.350 0.026 0.000 0.265 367 T C 1.886 176.621 174.700 0.059 0.000 1.038 367 T CA 1.277 63.483 62.100 0.177 0.000 1.144 367 T CB -0.370 68.607 68.868 0.181 0.000 0.866 367 T HN 0.379 nan 8.240 nan 0.000 0.434 368 L N -0.172 121.034 121.223 -0.029 0.000 2.012 368 L HA -0.057 4.299 4.340 0.026 0.000 0.210 368 L C 1.605 178.238 176.870 -0.394 0.000 1.073 368 L CA 1.719 56.395 54.840 -0.272 0.000 0.748 368 L CB -0.208 41.583 42.059 -0.447 0.000 0.891 368 L HN 0.215 nan 8.230 nan 0.000 0.431 369 F N 0.155 120.115 119.950 0.016 0.000 2.765 369 F HA 0.341 4.884 4.527 0.026 0.000 0.302 369 F C 1.434 177.331 175.800 0.163 0.000 1.111 369 F CA 0.331 58.359 58.000 0.046 0.000 1.359 369 F CB -0.427 38.621 39.000 0.080 0.000 1.097 369 F HN 0.155 nan 8.300 nan 0.000 0.577 370 A N 0.935 123.897 122.820 0.236 0.000 2.739 370 A HA -0.260 4.076 4.320 0.026 0.000 0.296 370 A C 0.251 177.961 177.584 0.210 0.000 1.488 370 A CA 0.179 52.332 52.037 0.194 0.000 0.746 370 A CB -2.736 16.352 19.000 0.147 0.000 1.047 370 A HN 0.350 nan 8.150 nan 0.000 0.477 371 I N 0.437 121.121 120.570 0.190 0.000 2.416 371 I HA 0.160 4.346 4.170 0.026 0.000 0.288 371 I C 0.936 177.074 176.117 0.035 0.000 1.051 371 I CA 0.022 61.337 61.300 0.024 0.000 1.375 371 I CB 1.019 39.020 38.000 0.002 0.000 1.407 371 I HN 0.582 nan 8.210 nan 0.000 0.516 372 E N 7.328 127.529 120.200 0.003 0.000 2.290 372 E HA 0.056 4.422 4.350 0.026 0.000 0.277 372 E C -0.159 176.391 176.600 -0.084 0.000 1.035 372 E CA -0.261 56.130 56.400 -0.016 0.000 0.873 372 E CB 0.388 30.117 29.700 0.049 0.000 1.029 372 E HN 0.470 nan 8.360 nan 0.000 0.419 373 K N 2.138 122.338 120.400 -0.333 0.000 3.160 373 K HA -0.237 4.099 4.320 0.026 0.000 0.280 373 K C -0.431 176.120 176.600 -0.081 0.000 1.154 373 K CA 0.901 56.796 56.287 -0.653 0.000 0.822 373 K CB -0.883 31.410 32.500 -0.346 0.000 1.239 373 K HN 0.585 nan 8.250 nan 0.000 0.489 374 R N -1.355 119.240 120.500 0.160 0.000 2.855 374 R HA 0.519 4.875 4.340 0.026 0.000 0.266 374 R C 0.882 177.462 176.300 0.466 0.000 1.034 374 R CA -0.325 55.980 56.100 0.341 0.000 0.944 374 R CB 1.769 32.156 30.300 0.146 0.000 1.219 374 R HN 0.162 nan 8.270 nan 0.000 0.474 375 G N -0.142 108.856 108.800 0.330 0.000 2.175 375 G HA2 -0.264 3.712 3.960 0.026 0.000 0.244 375 G HA3 -0.264 3.712 3.960 0.026 0.000 0.244 375 G C -0.701 174.212 174.900 0.022 0.000 0.982 375 G CA -0.005 45.188 45.100 0.153 0.000 0.641 375 G HN 0.437 nan 8.290 nan 0.000 0.527 376 Y N -0.825 119.627 120.300 0.253 0.000 2.534 376 Y HA 0.601 5.163 4.550 0.021 0.000 0.345 376 Y C 0.489 176.376 175.900 -0.021 0.000 1.031 376 Y CA -1.158 56.974 58.100 0.054 0.000 1.022 376 Y CB 1.436 39.713 38.460 -0.305 0.000 1.292 376 Y HN 0.039 nan 8.280 nan 0.000 0.459 377 I N 4.467 125.134 120.570 0.162 0.000 2.243 377 I HA 0.332 4.518 4.170 0.026 0.000 0.297 377 I C -0.389 175.719 176.117 -0.014 0.000 1.161 377 I CA 0.190 61.547 61.300 0.094 0.000 1.298 377 I CB -0.325 37.752 38.000 0.129 0.000 1.475 377 I HN 0.440 nan 8.210 nan 0.000 0.561 378 R N 5.358 125.761 120.500 -0.162 0.000 2.744 378 R HA 0.491 4.847 4.340 0.026 0.000 0.279 378 R C -2.736 173.523 176.300 -0.069 0.000 0.977 378 R CA -1.958 53.990 56.100 -0.253 0.000 0.906 378 R CB 1.797 31.668 30.300 -0.714 0.000 1.197 378 R HN 0.084 nan 8.270 nan 0.000 0.463 379 P HA 0.015 nan 4.420 nan 0.000 0.264 379 P C 0.509 177.861 177.300 0.086 0.000 1.193 379 P CA 0.936 64.052 63.100 0.026 0.000 0.763 379 P CB 0.687 32.381 31.700 -0.010 0.000 0.810 380 G N 1.017 109.861 108.800 0.072 0.000 2.217 380 G HA2 -0.250 3.726 3.960 0.026 0.000 0.246 380 G HA3 -0.250 3.726 3.960 0.026 0.000 0.246 380 G C -0.156 174.801 174.900 0.094 0.000 0.990 380 G CA -0.408 44.673 45.100 -0.031 0.000 0.627 380 G HN 0.390 nan 8.290 nan 0.000 0.522 381 Y N 0.173 120.493 120.300 0.033 0.000 2.316 381 Y HA 0.626 5.194 4.550 0.030 0.000 0.324 381 Y C 1.057 177.061 175.900 0.173 0.000 1.267 381 Y CA -1.470 56.691 58.100 0.101 0.000 1.311 381 Y CB 0.213 38.754 38.460 0.134 0.000 1.267 381 Y HN 0.172 nan 8.280 nan 0.000 0.516 382 Y N 0.206 120.676 120.300 0.283 0.000 2.597 382 Y HA 0.216 4.782 4.550 0.026 0.000 0.336 382 Y C 0.689 176.636 175.900 0.079 0.000 1.216 382 Y CA -0.075 58.042 58.100 0.029 0.000 1.463 382 Y CB 0.380 38.787 38.460 -0.088 0.000 1.303 382 Y HN 0.632 nan 8.280 nan 0.000 0.576 383 A N 3.490 126.404 122.820 0.158 0.000 3.063 383 A HA 0.127 4.463 4.320 0.026 0.000 0.263 383 A C -0.666 177.010 177.584 0.155 0.000 1.736 383 A CA -0.540 51.566 52.037 0.115 0.000 1.408 383 A CB -1.052 17.962 19.000 0.023 0.000 1.108 383 A HN 0.584 nan 8.150 nan 0.000 0.621 384 D N 1.425 121.934 120.400 0.182 0.000 2.380 384 D HA 0.546 5.202 4.640 0.026 0.000 0.230 384 D C -0.354 176.052 176.300 0.175 0.000 1.154 384 D CA 0.528 54.631 54.000 0.173 0.000 0.859 384 D CB 1.009 41.892 40.800 0.139 0.000 1.045 384 D HN 0.378 nan 8.370 nan 0.000 0.495 385 L N 1.169 122.521 121.223 0.214 0.000 2.434 385 L HA 0.578 4.934 4.340 0.026 0.000 0.260 385 L C -0.796 176.217 176.870 0.239 0.000 0.983 385 L CA -1.157 53.802 54.840 0.198 0.000 0.820 385 L CB 2.730 44.868 42.059 0.132 0.000 1.361 385 L HN -0.005 nan 8.230 nan 0.000 0.410 386 V N 3.309 123.325 119.914 0.169 0.000 2.656 386 V HA 0.581 4.717 4.120 0.026 0.000 0.307 386 V C -1.082 175.021 176.094 0.015 0.000 1.051 386 V CA -0.379 61.999 62.300 0.131 0.000 0.893 386 V CB 2.207 34.090 31.823 0.099 0.000 0.999 386 V HN 0.557 nan 8.190 nan 0.000 0.426 387 L N 7.082 128.352 121.223 0.079 0.000 2.296 387 L HA 0.718 5.074 4.340 0.026 0.000 0.286 387 L C -0.387 176.464 176.870 -0.032 0.000 1.023 387 L CA -0.756 54.091 54.840 0.011 0.000 0.812 387 L CB 1.876 44.078 42.059 0.238 0.000 1.223 387 L HN 0.652 nan 8.230 nan 0.000 0.421 388 V N -1.038 118.772 119.914 -0.174 0.000 2.715 388 V HA 0.575 4.711 4.120 0.026 0.000 0.310 388 V C -0.855 175.237 176.094 -0.003 0.000 1.054 388 V CA -0.664 61.593 62.300 -0.071 0.000 0.928 388 V CB 2.112 33.898 31.823 -0.061 0.000 1.007 388 V HN 0.632 nan 8.190 nan 0.000 0.437 389 D N 5.046 125.474 120.400 0.046 0.000 2.427 389 D HA 0.472 5.128 4.640 0.026 0.000 0.226 389 D C -1.855 174.451 176.300 0.011 0.000 1.076 389 D CA -2.187 51.831 54.000 0.030 0.000 0.849 389 D CB 2.340 43.148 40.800 0.013 0.000 1.052 389 D HN 0.487 nan 8.370 nan 0.000 0.515 390 P HA 0.013 nan 4.420 nan 0.000 0.245 390 P C 0.256 177.394 177.300 -0.271 0.000 1.212 390 P CA 0.249 63.135 63.100 -0.357 0.000 0.774 390 P CB 0.154 31.759 31.700 -0.158 0.000 0.999 391 S N -2.617 113.015 115.700 -0.113 0.000 2.843 391 S HA 0.290 4.776 4.470 0.026 0.000 0.249 391 S C 0.261 174.842 174.600 -0.031 0.000 1.047 391 S CA -0.427 57.731 58.200 -0.070 0.000 1.042 391 S CB -0.427 62.749 63.200 -0.041 0.000 0.936 391 S HN -0.042 nan 8.310 nan 0.000 0.531 392 S N 3.019 118.709 115.700 -0.016 0.000 2.542 392 S HA 0.561 5.047 4.470 0.026 0.000 0.245 392 S C -2.993 171.647 174.600 0.067 0.000 1.325 392 S CA -1.410 56.803 58.200 0.022 0.000 1.176 392 S CB 0.476 63.691 63.200 0.025 0.000 1.045 392 S HN 0.155 nan 8.310 nan 0.000 0.481 393 P HA 0.150 nan 4.420 nan 0.000 0.268 393 P C -1.003 176.406 177.300 0.182 0.000 1.208 393 P CA 0.167 63.335 63.100 0.113 0.000 0.777 393 P CB 0.252 31.979 31.700 0.045 0.000 0.875 394 H N -0.029 119.130 119.070 0.148 0.000 2.823 394 H HA 0.422 4.994 4.556 0.027 0.000 0.332 394 H C -1.016 174.421 175.328 0.181 0.000 0.980 394 H CA -0.341 55.814 56.048 0.178 0.000 1.286 394 H CB 0.707 30.614 29.762 0.242 0.000 1.541 394 H HN 0.130 nan 8.280 nan 0.000 0.521 395 T N 5.470 119.857 114.554 -0.278 0.000 2.767 395 T HA 0.261 4.627 4.350 0.026 0.000 0.284 395 T C -0.259 174.278 174.700 -0.271 0.000 0.973 395 T CA -0.682 61.299 62.100 -0.197 0.000 0.996 395 T CB 0.945 69.731 68.868 -0.137 0.000 0.927 395 T HN 0.346 nan 8.240 nan 0.000 0.456 396 V N 4.550 124.413 119.914 -0.085 0.000 2.508 396 V HA 0.517 4.653 4.120 0.026 0.000 0.281 396 V C 0.543 176.646 176.094 0.015 0.000 1.041 396 V CA -0.214 62.072 62.300 -0.024 0.000 1.016 396 V CB 0.503 32.298 31.823 -0.047 0.000 0.984 396 V HN 1.096 nan 8.190 nan 0.000 0.478 397 S N 3.572 119.297 115.700 0.041 0.000 2.651 397 S HA 0.737 5.222 4.470 0.026 0.000 0.279 397 S C 0.790 175.439 174.600 0.082 0.000 1.148 397 S CA -0.123 58.108 58.200 0.052 0.000 0.837 397 S CB 1.862 65.072 63.200 0.017 0.000 1.138 397 S HN 0.938 nan 8.310 nan 0.000 0.478 398 A N 0.927 123.792 122.820 0.075 0.000 1.948 398 A HA -0.103 4.233 4.320 0.026 0.000 0.220 398 A C 1.580 179.204 177.584 0.067 0.000 1.177 398 A CA 2.035 54.120 52.037 0.079 0.000 0.636 398 A CB -1.130 17.909 19.000 0.065 0.000 0.815 398 A HN 0.874 nan 8.150 nan 0.000 0.449 399 D N 0.054 120.485 120.400 0.053 0.000 2.183 399 D HA -0.132 4.523 4.640 0.026 0.000 0.203 399 D C 1.166 177.500 176.300 0.057 0.000 0.969 399 D CA 1.563 55.589 54.000 0.043 0.000 0.842 399 D CB -0.360 40.457 40.800 0.029 0.000 0.957 399 D HN 0.752 nan 8.370 nan 0.000 0.484 400 N N 0.325 119.075 118.700 0.082 0.000 2.205 400 N HA 0.025 4.781 4.740 0.026 0.000 0.201 400 N C 0.353 175.963 175.510 0.167 0.000 1.128 400 N CA -0.195 52.931 53.050 0.126 0.000 0.867 400 N CB -0.191 38.390 38.487 0.157 0.000 0.996 400 N HN 0.070 nan 8.380 nan 0.000 0.503 401 I N 1.285 121.945 120.570 0.150 0.000 2.598 401 I HA -0.012 4.174 4.170 0.026 0.000 0.284 401 I C 1.167 177.316 176.117 0.053 0.000 1.140 401 I CA -0.051 61.339 61.300 0.150 0.000 1.420 401 I CB 1.022 39.108 38.000 0.142 0.000 1.387 401 I HN 0.097 nan 8.210 nan 0.000 0.553 402 L N 4.262 125.484 121.223 -0.002 0.000 2.408 402 L HA 0.067 4.423 4.340 0.026 0.000 0.215 402 L C 1.390 178.191 176.870 -0.114 0.000 1.081 402 L CA 0.206 54.997 54.840 -0.082 0.000 0.840 402 L CB -0.007 41.962 42.059 -0.149 0.000 1.002 402 L HN 0.612 nan 8.230 nan 0.000 0.468 403 S N 0.327 115.967 115.700 -0.099 0.000 2.558 403 S HA -0.059 4.427 4.470 0.026 0.000 0.288 403 S C 1.117 175.655 174.600 -0.104 0.000 1.318 403 S CA -0.388 57.743 58.200 -0.115 0.000 1.056 403 S CB 0.749 63.891 63.200 -0.096 0.000 0.853 403 S HN 0.201 nan 8.310 nan 0.000 0.505 404 L N 5.738 126.891 121.223 -0.116 0.000 2.187 404 L HA -0.068 4.288 4.340 0.026 0.000 0.213 404 L C 2.475 179.324 176.870 -0.035 0.000 1.100 404 L CA 2.249 57.042 54.840 -0.079 0.000 0.765 404 L CB -0.955 41.051 42.059 -0.088 0.000 0.904 404 L HN 0.996 nan 8.230 nan 0.000 0.437 405 C N -1.656 117.613 119.300 -0.052 0.000 2.456 405 C HA 0.422 4.898 4.460 0.026 0.000 0.279 405 C C 1.957 177.028 174.990 0.134 0.000 1.427 405 C CA -0.106 58.936 59.018 0.040 0.000 1.778 405 C CB -1.568 26.176 27.740 0.006 0.000 1.842 405 C HN 0.809 nan 8.230 nan 0.000 0.531 406 G N -0.283 108.540 108.800 0.039 0.000 2.153 406 G HA2 -0.229 3.746 3.960 0.026 0.000 0.252 406 G HA3 -0.229 3.746 3.960 0.026 0.000 0.252 406 G C -0.153 174.873 174.900 0.211 0.000 0.994 406 G CA 0.597 45.759 45.100 0.102 0.000 0.698 406 G HN 1.308 nan 8.290 nan 0.000 0.521 407 W N -1.270 120.044 121.300 0.024 0.000 3.047 407 W HA 0.829 5.505 4.660 0.027 0.000 0.341 407 W C -0.541 176.015 176.519 0.062 0.000 1.225 407 W CA -0.944 56.419 57.345 0.029 0.000 1.150 407 W CB 1.212 30.666 29.460 -0.011 0.000 1.470 407 W HN 0.723 nan 8.180 nan 0.000 0.578 408 S N 1.245 117.089 115.700 0.240 0.000 2.536 408 S HA 0.475 4.961 4.470 0.026 0.000 0.271 408 S C -1.918 172.839 174.600 0.263 0.000 1.134 408 S CA -1.277 56.963 58.200 0.068 0.000 0.897 408 S CB 2.205 65.530 63.200 0.208 0.000 1.094 408 S HN 0.281 nan 8.310 nan 0.000 0.473 409 P HA 0.051 nan 4.420 nan 0.000 0.225 409 P C 0.536 177.866 177.300 0.050 0.000 1.148 409 P CA 0.848 63.999 63.100 0.084 0.000 0.779 409 P CB -0.178 31.491 31.700 -0.053 0.000 0.780 410 F N -0.056 120.064 119.950 0.283 0.000 2.692 410 F HA 0.236 4.779 4.527 0.027 0.000 0.303 410 F C 1.143 177.032 175.800 0.149 0.000 1.114 410 F CA -0.815 57.299 58.000 0.189 0.000 1.361 410 F CB -0.807 38.257 39.000 0.105 0.000 1.063 410 F HN -0.116 nan 8.300 nan 0.000 0.550 411 E N 0.192 120.564 120.200 0.287 0.000 2.465 411 E HA 0.264 4.630 4.350 0.026 0.000 0.260 411 E C 1.359 178.073 176.600 0.190 0.000 0.980 411 E CA 1.095 57.619 56.400 0.206 0.000 0.927 411 E CB 0.172 29.988 29.700 0.193 0.000 0.934 411 E HN 0.496 nan 8.360 nan 0.000 0.459 412 G N 3.687 112.565 108.800 0.131 0.000 2.253 412 G HA2 -0.328 3.648 3.960 0.026 0.000 0.251 412 G HA3 -0.328 3.648 3.960 0.026 0.000 0.251 412 G C 0.018 174.969 174.900 0.084 0.000 0.998 412 G CA 0.073 45.230 45.100 0.095 0.000 0.621 412 G HN 0.542 nan 8.290 nan 0.000 0.524 413 F N 2.747 122.677 119.950 -0.033 0.000 2.399 413 F HA 0.599 5.141 4.527 0.025 0.000 0.342 413 F C 0.528 176.159 175.800 -0.282 0.000 1.106 413 F CA 0.451 58.360 58.000 -0.152 0.000 1.196 413 F CB 1.357 40.238 39.000 -0.199 0.000 1.163 413 F HN -0.024 nan 8.300 nan 0.000 0.547 414 T N 7.123 121.177 114.554 -0.834 0.000 2.770 414 T HA 0.369 4.735 4.350 0.026 0.000 0.297 414 T C -0.695 173.675 174.700 -0.550 0.000 0.997 414 T CA -0.186 61.614 62.100 -0.499 0.000 0.949 414 T CB -0.077 68.596 68.868 -0.326 0.000 0.941 414 T HN 0.232 nan 8.240 nan 0.000 0.457 415 F N 1.249 121.271 119.950 0.120 0.000 2.389 415 F HA 0.267 4.810 4.527 0.026 0.000 0.337 415 F C 1.897 177.797 175.800 0.167 0.000 1.112 415 F CA -0.548 57.607 58.000 0.259 0.000 1.192 415 F CB 0.962 40.128 39.000 0.277 0.000 1.185 415 F HN 0.479 nan 8.300 nan 0.000 0.552 416 S N -0.467 115.464 115.700 0.385 0.000 2.453 416 S HA -0.086 4.400 4.470 0.026 0.000 0.231 416 S C 0.105 174.752 174.600 0.078 0.000 1.005 416 S CA 0.805 59.112 58.200 0.178 0.000 0.949 416 S CB -0.489 62.792 63.200 0.135 0.000 0.774 416 S HN 0.515 nan 8.310 nan 0.000 0.510 417 H N 0.052 119.246 119.070 0.206 0.000 2.567 417 H HA 0.672 5.243 4.556 0.025 0.000 0.345 417 H C -0.497 174.900 175.328 0.115 0.000 1.169 417 H CA -0.338 55.786 56.048 0.128 0.000 1.227 417 H CB 1.364 31.179 29.762 0.090 0.000 1.607 417 H HN -0.060 nan 8.280 nan 0.000 0.534 418 S N 0.586 116.391 115.700 0.175 0.000 2.547 418 S HA 0.275 4.761 4.470 0.026 0.000 0.281 418 S C -0.796 173.817 174.600 0.021 0.000 1.118 418 S CA -0.860 57.384 58.200 0.073 0.000 0.947 418 S CB 1.712 64.974 63.200 0.103 0.000 1.053 418 S HN 0.337 nan 8.310 nan 0.000 0.482 419 V N 3.236 123.127 119.914 -0.037 0.000 2.479 419 V HA 0.234 4.370 4.120 0.026 0.000 0.281 419 V C 1.185 177.306 176.094 0.045 0.000 1.031 419 V CA 0.465 62.769 62.300 0.007 0.000 1.038 419 V CB 0.552 32.349 31.823 -0.044 0.000 0.981 419 V HN 1.112 nan 8.190 nan 0.000 0.478 420 A N 4.726 127.533 122.820 -0.020 0.000 1.901 420 A HA 0.287 4.623 4.320 0.026 0.000 0.210 420 A C 0.374 177.669 177.584 -0.483 0.000 1.208 420 A CA 0.829 52.726 52.037 -0.234 0.000 0.644 420 A CB 0.195 19.116 19.000 -0.132 0.000 0.863 420 A HN 0.689 nan 8.150 nan 0.000 0.454 421 Y N -1.659 118.680 120.300 0.065 0.000 2.513 421 Y HA 0.520 5.085 4.550 0.026 0.000 0.340 421 Y C -0.656 175.282 175.900 0.064 0.000 1.055 421 Y CA -0.773 57.343 58.100 0.027 0.000 1.020 421 Y CB 1.990 40.472 38.460 0.036 0.000 1.301 421 Y HN -0.105 nan 8.280 nan 0.000 0.453 422 T N 3.325 117.965 114.554 0.144 0.000 2.879 422 T HA 0.574 4.940 4.350 0.026 0.000 0.290 422 T C -1.239 173.418 174.700 -0.072 0.000 0.993 422 T CA -0.681 61.485 62.100 0.111 0.000 0.975 422 T CB 0.459 69.385 68.868 0.097 0.000 0.981 422 T HN 0.271 nan 8.240 nan 0.000 0.439 423 F N 1.735 121.759 119.950 0.124 0.000 2.443 423 F HA 0.645 5.188 4.527 0.026 0.000 0.335 423 F C -0.011 175.835 175.800 0.077 0.000 1.104 423 F CA -0.951 57.103 58.000 0.091 0.000 1.013 423 F CB 1.667 40.705 39.000 0.062 0.000 1.136 423 F HN 0.177 nan 8.300 nan 0.000 0.470 424 V N 2.986 123.025 119.914 0.208 0.000 2.376 424 V HA 0.251 4.387 4.120 0.026 0.000 0.287 424 V C -0.418 175.736 176.094 0.099 0.000 1.015 424 V CA -1.388 60.989 62.300 0.127 0.000 0.834 424 V CB 1.105 32.977 31.823 0.081 0.000 1.001 424 V HN 0.903 nan 8.190 nan 0.000 0.428 425 N N 3.932 122.687 118.700 0.092 0.000 2.721 425 N HA -0.225 4.531 4.740 0.026 0.000 0.249 425 N C 1.139 176.694 175.510 0.074 0.000 1.072 425 N CA 0.855 53.950 53.050 0.074 0.000 0.710 425 N CB -0.845 37.660 38.487 0.031 0.000 0.993 425 N HN 1.405 nan 8.380 nan 0.000 0.547 426 G N -2.103 106.779 108.800 0.136 0.000 2.184 426 G HA2 -0.384 3.592 3.960 0.026 0.000 0.264 426 G HA3 -0.384 3.592 3.960 0.026 0.000 0.264 426 G C 0.296 175.365 174.900 0.282 0.000 0.975 426 G CA 0.404 45.595 45.100 0.152 0.000 0.642 426 G HN 0.582 nan 8.290 nan 0.000 0.536 427 C N 1.011 120.449 119.300 0.231 0.000 2.307 427 C HA 0.631 5.107 4.460 0.026 0.000 0.340 427 C C 0.800 175.850 174.990 0.100 0.000 1.275 427 C CA -1.009 58.097 59.018 0.148 0.000 1.811 427 C CB 0.456 28.210 27.740 0.025 0.000 2.372 427 C HN 0.581 nan 8.230 nan 0.000 0.531 428 L N 4.050 125.251 121.223 -0.035 0.000 2.530 428 L HA 0.346 4.702 4.340 0.026 0.000 0.273 428 L C 0.966 177.751 176.870 -0.142 0.000 1.141 428 L CA 0.560 55.150 54.840 -0.417 0.000 0.905 428 L CB 0.335 42.165 42.059 -0.381 0.000 1.202 428 L HN 0.839 nan 8.230 nan 0.000 0.473 429 A N 5.215 127.990 122.820 -0.074 0.000 2.197 429 A HA 0.173 4.509 4.320 0.026 0.000 0.210 429 A C -0.079 177.669 177.584 0.273 0.000 1.180 429 A CA 0.242 52.372 52.037 0.155 0.000 0.846 429 A CB -0.024 19.103 19.000 0.211 0.000 0.884 429 A HN 0.705 nan 8.150 nan 0.000 0.487 430 Y N -1.400 118.881 120.300 -0.031 0.000 2.436 430 Y HA 0.506 5.071 4.550 0.026 0.000 0.327 430 Y C -1.225 174.617 175.900 -0.097 0.000 1.138 430 Y CA -0.605 57.467 58.100 -0.047 0.000 1.042 430 Y CB 1.112 39.538 38.460 -0.056 0.000 1.302 430 Y HN 0.285 nan 8.280 nan 0.000 0.439 431 A N 5.069 127.545 122.820 -0.573 0.000 2.465 431 A HA 0.683 5.019 4.320 0.026 0.000 0.292 431 A C -0.951 176.222 177.584 -0.684 0.000 1.041 431 A CA -0.942 50.773 52.037 -0.536 0.000 0.718 431 A CB 0.979 19.863 19.000 -0.193 0.000 1.266 431 A HN 0.653 nan 8.150 nan 0.000 0.403 432 K N 1.118 121.109 120.400 -0.682 0.000 3.278 432 K HA -0.210 4.126 4.320 0.026 0.000 0.270 432 K C 1.047 177.410 176.600 -0.395 0.000 0.955 432 K CA 1.697 57.715 56.287 -0.449 0.000 0.723 432 K CB -1.936 30.371 32.500 -0.321 0.000 1.382 432 K HN 2.576 nan 8.250 nan 0.000 0.461 433 G N -0.744 107.733 108.800 -0.539 0.000 2.179 433 G HA2 -0.355 3.621 3.960 0.026 0.000 0.260 433 G HA3 -0.355 3.621 3.960 0.026 0.000 0.260 433 G C -0.002 174.709 174.900 -0.314 0.000 0.977 433 G CA 0.551 45.486 45.100 -0.275 0.000 0.641 433 G HN 0.431 nan 8.290 nan 0.000 0.533 434 R N -0.554 119.598 120.500 -0.581 0.000 2.621 434 R HA 0.624 4.980 4.340 0.026 0.000 0.292 434 R C 0.240 176.389 176.300 -0.252 0.000 0.969 434 R CA -0.962 54.968 56.100 -0.282 0.000 0.887 434 R CB 1.535 31.729 30.300 -0.176 0.000 1.180 434 R HN 0.155 nan 8.270 nan 0.000 0.450 435 L N 2.249 123.472 121.223 0.000 0.000 2.483 435 L HA 0.156 4.512 4.340 0.026 0.000 0.276 435 L C 0.908 177.839 176.870 0.102 0.000 1.213 435 L CA 0.012 54.903 54.840 0.085 0.000 0.843 435 L CB 0.473 42.453 42.059 -0.131 0.000 1.107 435 L HN 0.717 nan 8.230 nan 0.000 0.487 436 A N 2.259 125.228 122.820 0.248 0.000 2.507 436 A HA 0.036 4.372 4.320 0.026 0.000 0.235 436 A C 1.149 178.894 177.584 0.268 0.000 1.070 436 A CA -0.320 51.848 52.037 0.219 0.000 0.768 436 A CB 0.220 19.343 19.000 0.205 0.000 1.011 436 A HN 0.829 nan 8.150 nan 0.000 0.502 437 E N 0.638 120.926 120.200 0.147 0.000 2.110 437 E HA -0.048 4.317 4.350 0.026 0.000 0.193 437 E C 0.361 177.050 176.600 0.148 0.000 0.988 437 E CA 1.344 57.822 56.400 0.129 0.000 0.804 437 E CB -0.210 29.529 29.700 0.065 0.000 0.745 437 E HN 0.490 nan 8.360 nan 0.000 0.458 438 S N 0.035 115.781 115.700 0.077 0.000 2.472 438 S HA 0.367 4.853 4.470 0.026 0.000 0.303 438 S C 0.002 174.417 174.600 -0.308 0.000 1.099 438 S CA -0.756 57.413 58.200 -0.053 0.000 1.077 438 S CB 2.436 65.597 63.200 -0.066 0.000 1.031 438 S HN 0.059 nan 8.310 nan 0.000 0.487 439 R N 3.080 123.210 120.500 -0.616 0.000 2.570 439 R HA 0.149 4.504 4.340 0.026 0.000 0.277 439 R C -2.231 173.634 176.300 -0.724 0.000 1.039 439 R CA -0.967 54.322 56.100 -1.351 0.000 1.065 439 R CB 0.106 29.747 30.300 -1.098 0.000 0.964 439 R HN 0.325 nan 8.270 nan 0.000 0.428 440 P HA 0.032 nan 4.420 nan 0.000 0.272 440 P C -0.758 176.382 177.300 -0.267 0.000 1.240 440 P CA -0.242 62.681 63.100 -0.295 0.000 0.791 440 P CB 0.493 32.097 31.700 -0.158 0.000 0.978 441 T N 0.717 115.161 114.554 -0.184 0.000 2.902 441 T HA 0.272 4.638 4.350 0.026 0.000 0.301 441 T C 0.430 174.986 174.700 -0.239 0.000 1.012 441 T CA -0.002 61.971 62.100 -0.212 0.000 1.151 441 T CB -0.257 68.509 68.868 -0.170 0.000 0.946 441 T HN 0.344 nan 8.240 nan 0.000 0.542 442 V N 1.539 121.278 119.914 -0.292 0.000 3.001 442 V HA 0.709 4.845 4.120 0.026 0.000 0.314 442 V C -0.773 175.049 176.094 -0.453 0.000 1.099 442 V CA -1.022 61.141 62.300 -0.228 0.000 0.989 442 V CB 2.220 34.060 31.823 0.029 0.000 1.040 442 V HN 0.846 nan 8.190 nan 0.000 0.434 443 H N 0.819 119.725 119.070 -0.274 0.000 2.821 443 H HA 0.586 5.158 4.556 0.026 0.000 0.373 443 H C -2.858 171.927 175.328 -0.906 0.000 1.165 443 H CA -1.749 54.046 56.048 -0.422 0.000 1.154 443 H CB 2.632 32.112 29.762 -0.471 0.000 1.765 443 H HN 0.495 nan 8.280 nan 0.000 0.549 444 P HA 0.067 nan 4.420 nan 0.000 0.271 444 P C 0.195 177.144 177.300 -0.584 0.000 1.216 444 P CA -0.222 62.311 63.100 -0.945 0.000 0.776 444 P CB 0.655 32.170 31.700 -0.308 0.000 0.881 445 L N 2.943 123.778 121.223 -0.647 0.000 2.525 445 L HA 0.106 4.462 4.340 0.026 0.000 0.278 445 L C 0.622 177.030 176.870 -0.769 0.000 1.218 445 L CA 0.270 54.692 54.840 -0.697 0.000 0.878 445 L CB -0.377 41.185 42.059 -0.828 0.000 1.127 445 L HN 0.338 nan 8.230 nan 0.000 0.492 446 F N 3.424 122.908 119.950 -0.778 0.000 2.444 446 F HA 0.540 5.082 4.527 0.025 0.000 0.342 446 F C -0.632 174.820 175.800 -0.579 0.000 1.121 446 F CA -0.570 57.112 58.000 -0.530 0.000 0.997 446 F CB 0.863 39.701 39.000 -0.270 0.000 1.130 446 F HN 0.078 nan 8.300 nan 0.000 0.454 447 F N 4.806 124.434 119.950 -0.537 0.000 2.492 447 F HA 0.458 5.001 4.527 0.025 0.000 0.327 447 F C 0.288 175.969 175.800 -0.199 0.000 1.079 447 F CA -0.892 56.956 58.000 -0.254 0.000 0.967 447 F CB 0.957 39.830 39.000 -0.211 0.000 1.169 447 F HN 0.558 nan 8.300 nan 0.000 0.472 448 N N 0.000 118.816 118.700 0.193 0.000 1.763 448 N HA 0.000 4.756 4.740 0.026 0.000 0.220 448 N CA 0.000 53.162 53.050 0.186 0.000 0.885 448 N CB 0.000 38.516 38.487 0.049 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667