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 2gbw_1_E DATA FIRST_RESID 6 DATA SEQUENCE TLVDTVNASQ SRQVFWDEDV YALEIERIFS RAWLMLGHES LVPKPGDFIT DATA SEQUENCE TYMAEDKVIL SHQSDGTFRA FINSCSHRGN QICHADSGNA KAFVCNYHGW DATA SEQUENCE VFGQDGSLVD VPLESRCYHN SLDKQKLAAK SVRVETYKGF IFGCHDPEAP DATA SEQUENCE SLEDYLGEFR YYLDTIWEGA GGGMELLGPP MKSLLQCNWK VPAENFIGDG DATA SEQUENCE YHVGWTHAAA LSQIGGELAG LAGNRADIPF DDLGLQFTTR HGHGFGVIDN DATA SEQUENCE AAAGLHIKRE GWTKFLEDTR GEVRRKFGPE RERLYLGHWN CSIFPNCSFL DATA SEQUENCE YGTNTFKIWH PRGPHEIEVW TYTIVPRDAD PATKSMIQRE AIRTFGTAGT DATA SEQUENCE LESDDGENMS SATYINRGVI TRNGRMNSTM GVGYEGPHPV YPGIVGISFI DATA SEQUENCE GETSYRGFYR FWKEMIDAPD WASVKANDDT WDSVFPNRNF WNEKLNAAE 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.710 174.700 0.016 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.871 68.868 0.005 0.000 0.612 7 L N 0.128 121.388 121.223 0.062 0.000 2.127 7 L HA 0.372 4.712 4.340 -0.000 0.000 0.203 7 L C 0.361 177.233 176.870 0.003 0.000 1.080 7 L CA 0.551 55.436 54.840 0.076 0.000 0.768 7 L CB 0.086 42.297 42.059 0.253 0.000 0.924 7 L HN 0.519 nan 8.230 nan 0.000 0.444 8 V N -0.280 119.672 119.914 0.064 0.000 2.525 8 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 8 V C -1.172 174.931 176.094 0.014 0.000 1.034 8 V CA -0.830 61.480 62.300 0.018 0.000 0.863 8 V CB 2.080 33.993 31.823 0.150 0.000 0.999 8 V HN -0.009 nan 8.190 nan 0.000 0.423 9 D N 3.142 123.520 120.400 -0.037 0.000 2.412 9 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 9 D C 1.189 177.466 176.300 -0.040 0.000 1.093 9 D CA -0.027 53.950 54.000 -0.038 0.000 0.850 9 D CB 1.933 42.697 40.800 -0.060 0.000 1.046 9 D HN 0.699 nan 8.370 nan 0.000 0.507 10 T N -0.131 114.404 114.554 -0.031 0.000 3.081 10 T HA 0.021 4.371 4.350 -0.000 0.000 0.255 10 T C 1.774 176.409 174.700 -0.109 0.000 1.113 10 T CA 0.149 62.215 62.100 -0.057 0.000 1.082 10 T CB 0.184 69.027 68.868 -0.042 0.000 0.939 10 T HN 0.153 nan 8.240 nan 0.000 0.506 11 V N 2.618 122.479 119.914 -0.088 0.000 2.302 11 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 11 V C 2.050 178.085 176.094 -0.099 0.000 1.036 11 V CA 1.318 63.559 62.300 -0.099 0.000 1.020 11 V CB -0.395 31.383 31.823 -0.075 0.000 0.657 11 V HN 0.521 nan 8.190 nan 0.000 0.453 12 N N -0.024 118.625 118.700 -0.084 0.000 2.236 12 N HA 0.293 5.033 4.740 -0.000 0.000 0.196 12 N C 0.760 176.218 175.510 -0.086 0.000 1.114 12 N CA 0.784 53.784 53.050 -0.082 0.000 0.859 12 N CB 0.784 39.227 38.487 -0.074 0.000 0.982 12 N HN 0.415 nan 8.380 nan 0.000 0.493 13 A N 1.219 123.988 122.820 -0.084 0.000 2.360 13 A HA -0.131 4.189 4.320 -0.000 0.000 0.289 13 A C 0.337 177.862 177.584 -0.099 0.000 1.437 13 A CA 0.748 52.741 52.037 -0.073 0.000 0.734 13 A CB -2.033 16.929 19.000 -0.064 0.000 1.145 13 A HN 0.457 nan 8.150 nan 0.000 0.374 14 S N -0.702 114.927 115.700 -0.118 0.000 2.618 14 S HA 0.882 5.352 4.470 -0.000 0.000 0.277 14 S C -0.979 173.489 174.600 -0.220 0.000 1.138 14 S CA -0.681 57.420 58.200 -0.166 0.000 0.844 14 S CB 1.890 65.007 63.200 -0.139 0.000 1.127 14 S HN 0.920 nan 8.310 nan 0.000 0.474 15 Q N 0.691 120.306 119.800 -0.308 0.000 2.389 15 Q HA 0.676 5.015 4.340 -0.000 0.000 0.277 15 Q C -0.705 175.100 176.000 -0.325 0.000 1.082 15 Q CA -0.602 54.968 55.803 -0.389 0.000 0.810 15 Q CB 2.018 30.323 28.738 -0.720 0.000 1.374 15 Q HN 0.779 nan 8.270 nan 0.000 0.422 16 S N 0.434 115.980 115.700 -0.256 0.000 2.572 16 S HA 0.113 4.582 4.470 -0.000 0.000 0.279 16 S C 0.642 175.077 174.600 -0.275 0.000 1.341 16 S CA -0.071 58.010 58.200 -0.198 0.000 1.043 16 S CB 0.520 63.660 63.200 -0.101 0.000 0.887 16 S HN 0.642 nan 8.310 nan 0.000 0.516 17 R N 1.691 122.061 120.500 -0.216 0.000 2.189 17 R HA -0.044 4.295 4.340 -0.000 0.000 0.223 17 R C 2.124 178.374 176.300 -0.084 0.000 1.092 17 R CA 0.862 56.831 56.100 -0.218 0.000 0.989 17 R CB -0.094 30.120 30.300 -0.143 0.000 0.876 17 R HN 0.659 nan 8.270 nan 0.000 0.457 18 Q N 0.324 120.112 119.800 -0.019 0.000 2.234 18 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 18 Q C 2.280 178.361 176.000 0.135 0.000 0.980 18 Q CA 1.731 57.602 55.803 0.115 0.000 0.869 18 Q CB -0.339 28.463 28.738 0.107 0.000 0.912 18 Q HN 0.416 nan 8.270 nan 0.000 0.436 19 V N -2.633 117.269 119.914 -0.021 0.000 2.594 19 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 19 V C 1.696 177.902 176.094 0.187 0.000 1.069 19 V CA 1.390 63.684 62.300 -0.011 0.000 1.082 19 V CB -0.758 30.850 31.823 -0.359 0.000 0.680 19 V HN 0.029 nan 8.190 nan 0.000 0.469 20 F N -1.273 118.710 119.950 0.055 0.000 2.789 20 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 20 F C 1.830 177.774 175.800 0.239 0.000 1.132 20 F CA -0.006 58.046 58.000 0.087 0.000 1.404 20 F CB -0.227 38.804 39.000 0.051 0.000 1.114 20 F HN 0.426 nan 8.300 nan 0.000 0.584 21 W N 0.004 121.441 121.300 0.228 0.000 3.792 21 W HA 0.102 4.762 4.660 -0.000 0.000 0.217 21 W C -0.384 176.296 176.519 0.267 0.000 1.098 21 W CA -0.057 57.413 57.345 0.209 0.000 1.657 21 W CB -0.061 29.435 29.460 0.059 0.000 0.773 21 W HN -0.179 nan 8.180 nan 0.000 0.836 22 D N 1.828 122.379 120.400 0.251 0.000 2.389 22 D HA -0.016 4.623 4.640 -0.000 0.000 0.247 22 D C 1.142 177.482 176.300 0.067 0.000 1.128 22 D CA 0.726 54.818 54.000 0.153 0.000 0.884 22 D CB 1.359 42.287 40.800 0.214 0.000 1.194 22 D HN 0.058 nan 8.370 nan 0.000 0.441 23 E N 1.735 121.928 120.200 -0.012 0.000 2.152 23 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 23 E C 0.866 177.535 176.600 0.115 0.000 0.983 23 E CA 0.779 57.172 56.400 -0.011 0.000 0.818 23 E CB 0.210 29.869 29.700 -0.068 0.000 0.758 23 E HN 0.555 nan 8.360 nan 0.000 0.467 24 D N 0.218 120.683 120.400 0.109 0.000 2.162 24 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 24 D C 2.099 178.484 176.300 0.141 0.000 0.967 24 D CA 0.560 54.626 54.000 0.109 0.000 0.840 24 D CB -0.060 40.791 40.800 0.084 0.000 0.972 24 D HN 0.010 nan 8.370 nan 0.000 0.482 25 V N 1.051 121.079 119.914 0.190 0.000 2.287 25 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 25 V C 2.281 178.560 176.094 0.308 0.000 1.053 25 V CA 1.542 63.998 62.300 0.260 0.000 1.027 25 V CB -0.716 31.311 31.823 0.340 0.000 0.646 25 V HN 0.174 nan 8.190 nan 0.000 0.447 26 Y N 1.388 121.810 120.300 0.203 0.000 2.128 26 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 26 Y C 2.384 178.378 175.900 0.155 0.000 1.154 26 Y CA 1.611 59.843 58.100 0.221 0.000 1.149 26 Y CB -0.602 37.926 38.460 0.113 0.000 0.976 26 Y HN 0.152 nan 8.280 nan 0.000 0.505 27 A N -0.371 122.522 122.820 0.122 0.000 1.972 27 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 27 A C 2.101 179.659 177.584 -0.044 0.000 1.169 27 A CA 1.697 53.736 52.037 0.003 0.000 0.635 27 A CB -1.017 18.021 19.000 0.063 0.000 0.810 27 A HN 0.494 nan 8.150 nan 0.000 0.446 28 L N -0.058 121.164 121.223 -0.003 0.000 2.156 28 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 28 L C 2.148 178.963 176.870 -0.091 0.000 1.095 28 L CA 1.790 56.600 54.840 -0.048 0.000 0.770 28 L CB -0.699 41.334 42.059 -0.044 0.000 0.914 28 L HN 0.491 nan 8.230 nan 0.000 0.439 29 E N -0.655 119.524 120.200 -0.033 0.000 2.085 29 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 29 E C 2.151 178.761 176.600 0.016 0.000 0.994 29 E CA 1.206 57.609 56.400 0.006 0.000 0.801 29 E CB -0.047 29.839 29.700 0.310 0.000 0.743 29 E HN 0.353 nan 8.360 nan 0.000 0.453 30 I N 1.007 121.526 120.570 -0.086 0.000 2.226 30 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 30 I C 2.347 178.450 176.117 -0.023 0.000 1.100 30 I CA 1.390 62.656 61.300 -0.057 0.000 1.374 30 I CB -0.747 37.113 38.000 -0.232 0.000 1.057 30 I HN 0.097 nan 8.210 nan 0.000 0.413 31 E N 0.942 121.100 120.200 -0.069 0.000 2.046 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 31 E C 2.256 178.799 176.600 -0.096 0.000 0.982 31 E CA 1.205 57.562 56.400 -0.071 0.000 0.800 31 E CB 0.091 29.747 29.700 -0.072 0.000 0.756 31 E HN 0.307 nan 8.360 nan 0.000 0.449 32 R N -0.996 119.415 120.500 -0.147 0.000 2.308 32 R HA 0.302 4.642 4.340 -0.000 0.000 0.202 32 R C 1.595 177.724 176.300 -0.286 0.000 0.898 32 R CA 0.230 56.194 56.100 -0.227 0.000 1.046 32 R CB 0.574 30.710 30.300 -0.272 0.000 1.026 32 R HN 0.220 nan 8.270 nan 0.000 0.512 33 I N -1.135 119.280 120.570 -0.260 0.000 3.523 33 I HA 0.014 4.184 4.170 -0.000 0.000 0.244 33 I C 1.102 177.038 176.117 -0.301 0.000 1.110 33 I CA 0.329 61.434 61.300 -0.325 0.000 1.517 33 I CB -0.044 37.683 38.000 -0.456 0.000 1.505 33 I HN -0.102 nan 8.210 nan 0.000 0.460 34 F N 1.051 120.926 119.950 -0.125 0.000 2.293 34 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 34 F C 2.338 178.130 175.800 -0.013 0.000 1.086 34 F CA 0.910 58.847 58.000 -0.105 0.000 1.375 34 F CB -0.485 38.409 39.000 -0.176 0.000 1.045 34 F HN -0.048 nan 8.300 nan 0.000 0.516 35 S N -0.910 114.864 115.700 0.124 0.000 2.605 35 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 35 S C 1.743 176.395 174.600 0.086 0.000 0.958 35 S CA 0.088 58.372 58.200 0.140 0.000 0.919 35 S CB 0.103 63.325 63.200 0.036 0.000 0.780 35 S HN 0.323 nan 8.310 nan 0.000 0.507 36 R N -0.214 120.303 120.500 0.029 0.000 2.551 36 R HA 0.351 4.691 4.340 -0.000 0.000 0.202 36 R C 0.604 176.990 176.300 0.143 0.000 0.861 36 R CA 0.291 56.432 56.100 0.068 0.000 1.018 36 R CB 0.375 30.622 30.300 -0.088 0.000 1.435 36 R HN 0.261 nan 8.270 nan 0.000 0.659 37 A N 0.458 123.293 122.820 0.025 0.000 2.272 37 A HA 0.338 4.658 4.320 -0.000 0.000 0.275 37 A C -1.110 176.290 177.584 -0.308 0.000 1.096 37 A CA -0.319 51.710 52.037 -0.015 0.000 0.822 37 A CB 0.058 19.152 19.000 0.156 0.000 1.088 37 A HN 0.206 nan 8.150 nan 0.000 0.495 38 W N 0.255 121.256 121.300 -0.498 0.000 2.311 38 W HA 0.522 5.182 4.660 -0.000 0.000 0.310 38 W C -0.380 176.242 176.519 0.171 0.000 1.274 38 W CA 0.199 57.424 57.345 -0.199 0.000 1.215 38 W CB 0.623 29.865 29.460 -0.363 0.000 1.227 38 W HN 0.345 nan 8.180 nan 0.000 0.523 39 L N 4.827 126.294 121.223 0.406 0.000 2.346 39 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 39 L C 0.151 177.175 176.870 0.258 0.000 1.007 39 L CA -1.561 53.483 54.840 0.341 0.000 0.818 39 L CB 1.367 43.531 42.059 0.175 0.000 1.284 39 L HN 0.271 nan 8.230 nan 0.000 0.424 40 M N 2.862 122.492 119.600 0.049 0.000 2.356 40 M HA 0.094 4.574 4.480 -0.000 0.000 0.348 40 M C 0.088 176.320 176.300 -0.114 0.000 1.595 40 M CA 0.831 55.946 55.300 -0.309 0.000 1.095 40 M CB 0.139 32.642 32.600 -0.161 0.000 1.963 40 M HN 0.566 nan 8.290 nan 0.000 0.459 41 L N 3.948 125.081 121.223 -0.151 0.000 2.357 41 L HA 0.479 4.819 4.340 -0.000 0.000 0.211 41 L C 1.283 178.102 176.870 -0.085 0.000 1.075 41 L CA 0.327 55.123 54.840 -0.073 0.000 0.830 41 L CB -0.315 41.712 42.059 -0.053 0.000 0.996 41 L HN 0.971 nan 8.230 nan 0.000 0.467 42 G N -1.837 106.855 108.800 -0.180 0.000 2.491 42 G HA2 0.074 4.034 3.960 -0.000 0.000 0.183 42 G HA3 0.074 4.034 3.960 -0.000 0.000 0.183 42 G C -1.790 172.891 174.900 -0.365 0.000 1.221 42 G CA -0.586 44.351 45.100 -0.272 0.000 0.996 42 G HN 0.043 nan 8.290 nan 0.000 0.474 43 H N 0.152 118.885 119.070 -0.563 0.000 3.046 43 H HA 0.377 4.933 4.556 -0.000 0.000 0.361 43 H C 0.861 175.840 175.328 -0.582 0.000 1.235 43 H CA 0.068 55.681 56.048 -0.725 0.000 1.146 43 H CB 2.072 31.223 29.762 -1.019 0.000 1.859 43 H HN 0.630 nan 8.280 nan 0.000 0.548 44 E N 0.975 120.761 120.200 -0.691 0.000 2.147 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 44 E C 1.726 178.299 176.600 -0.045 0.000 1.005 44 E CA 1.942 58.106 56.400 -0.393 0.000 0.810 44 E CB 0.195 29.683 29.700 -0.353 0.000 0.736 44 E HN 0.615 nan 8.360 nan 0.000 0.460 45 S N 0.731 116.481 115.700 0.082 0.000 2.442 45 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 45 S C 1.920 176.460 174.600 -0.100 0.000 1.007 45 S CA 0.737 58.893 58.200 -0.073 0.000 0.965 45 S CB -0.299 62.733 63.200 -0.281 0.000 0.773 45 S HN 0.208 nan 8.310 nan 0.000 0.504 46 L N 1.127 122.281 121.223 -0.116 0.000 2.375 46 L HA 0.203 4.542 4.340 -0.000 0.000 0.215 46 L C 0.699 177.560 176.870 -0.014 0.000 1.108 46 L CA 0.304 55.093 54.840 -0.084 0.000 0.830 46 L CB 0.054 42.041 42.059 -0.120 0.000 0.959 46 L HN 0.408 nan 8.230 nan 0.000 0.457 47 V N -4.462 115.481 119.914 0.048 0.000 2.575 47 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 47 V C -2.024 174.283 176.094 0.355 0.000 1.087 47 V CA -0.966 61.444 62.300 0.184 0.000 1.193 47 V CB 0.255 32.235 31.823 0.262 0.000 1.426 47 V HN -0.072 nan 8.190 nan 0.000 0.623 48 P HA 0.050 nan 4.420 nan 0.000 0.225 48 P C 0.420 177.845 177.300 0.209 0.000 1.156 48 P CA 1.015 64.259 63.100 0.240 0.000 0.787 48 P CB 0.535 32.283 31.700 0.080 0.000 0.802 49 K N 0.100 120.491 120.400 -0.015 0.000 2.259 49 K HA 0.470 4.790 4.320 -0.000 0.000 0.249 49 K C -2.717 173.466 176.600 -0.696 0.000 0.942 49 K CA -3.017 53.084 56.287 -0.310 0.000 0.816 49 K CB 0.853 33.267 32.500 -0.143 0.000 1.155 49 K HN -0.225 nan 8.250 nan 0.000 0.428 50 P HA -0.151 nan 4.420 nan 0.000 0.261 50 P C 0.658 177.839 177.300 -0.198 0.000 1.165 50 P CA 1.384 64.166 63.100 -0.531 0.000 0.759 50 P CB 0.296 31.828 31.700 -0.280 0.000 0.772 51 G N 2.330 111.104 108.800 -0.044 0.000 2.241 51 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.244 51 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.244 51 G C -0.021 174.987 174.900 0.180 0.000 0.998 51 G CA -0.233 44.909 45.100 0.071 0.000 0.621 51 G HN 0.503 nan 8.290 nan 0.000 0.519 52 D N 1.097 121.572 120.400 0.125 0.000 2.425 52 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 52 D C 0.484 176.964 176.300 0.301 0.000 1.147 52 D CA 0.584 54.669 54.000 0.142 0.000 0.879 52 D CB 0.322 41.171 40.800 0.082 0.000 1.179 52 D HN 0.536 nan 8.370 nan 0.000 0.456 53 F N 0.702 120.769 119.950 0.194 0.000 2.620 53 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 53 F C -0.746 175.138 175.800 0.141 0.000 1.069 53 F CA -1.333 56.795 58.000 0.213 0.000 0.953 53 F CB 0.962 40.175 39.000 0.354 0.000 1.322 53 F HN 0.234 nan 8.300 nan 0.000 0.479 54 I N -0.370 120.326 120.570 0.210 0.000 2.828 54 I HA 0.776 4.946 4.170 -0.000 0.000 0.302 54 I C -0.746 175.510 176.117 0.233 0.000 1.101 54 I CA -1.036 60.342 61.300 0.129 0.000 1.031 54 I CB 2.470 40.535 38.000 0.109 0.000 1.231 54 I HN 0.805 nan 8.210 nan 0.000 0.427 55 T N 0.443 115.120 114.554 0.206 0.000 2.867 55 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 55 T C -0.190 174.595 174.700 0.140 0.000 1.000 55 T CA -0.496 61.656 62.100 0.085 0.000 1.042 55 T CB 1.823 70.718 68.868 0.046 0.000 0.973 55 T HN 0.944 nan 8.240 nan 0.000 0.465 56 T N 0.501 115.011 114.554 -0.073 0.000 2.645 56 T HA 0.554 4.904 4.350 -0.000 0.000 0.300 56 T C -1.980 172.397 174.700 -0.538 0.000 1.210 56 T CA -0.694 61.269 62.100 -0.228 0.000 1.034 56 T CB 0.823 69.607 68.868 -0.140 0.000 1.537 56 T HN 0.582 nan 8.240 nan 0.000 0.492 57 Y N 0.823 120.736 120.300 -0.645 0.000 2.429 57 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 57 Y C 0.211 175.909 175.900 -0.336 0.000 1.004 57 Y CA -0.856 56.896 58.100 -0.579 0.000 1.075 57 Y CB 1.904 39.746 38.460 -1.029 0.000 1.214 57 Y HN 0.416 nan 8.280 nan 0.000 0.455 58 M N 3.677 123.287 119.600 0.017 0.000 2.044 58 M HA 0.496 4.976 4.480 -0.000 0.000 0.333 58 M C 0.487 176.823 176.300 0.059 0.000 1.004 58 M CA -0.228 55.114 55.300 0.070 0.000 0.954 58 M CB 1.033 33.678 32.600 0.075 0.000 1.468 58 M HN 1.004 nan 8.290 nan 0.000 0.414 59 A N 2.960 125.758 122.820 -0.037 0.000 5.236 59 A HA -0.272 4.048 4.320 -0.000 0.000 0.326 59 A C 0.950 178.410 177.584 -0.208 0.000 1.825 59 A CA 1.944 53.795 52.037 -0.311 0.000 0.710 59 A CB -0.870 17.853 19.000 -0.461 0.000 1.383 59 A HN 0.811 nan 8.150 nan 0.000 0.386 60 E N 0.797 120.913 120.200 -0.140 0.000 2.476 60 E HA 0.164 4.514 4.350 -0.000 0.000 0.196 60 E C -0.731 175.921 176.600 0.086 0.000 1.029 60 E CA 0.055 56.419 56.400 -0.061 0.000 0.896 60 E CB 0.182 29.848 29.700 -0.056 0.000 1.012 60 E HN 0.594 nan 8.360 nan 0.000 0.475 61 D N 2.099 122.553 120.400 0.089 0.000 2.225 61 D HA 0.141 4.780 4.640 -0.000 0.000 0.248 61 D C -0.176 176.152 176.300 0.046 0.000 1.096 61 D CA -0.033 54.003 54.000 0.061 0.000 0.863 61 D CB 1.352 42.167 40.800 0.025 0.000 1.156 61 D HN -0.119 nan 8.370 nan 0.000 0.450 62 K N 1.132 121.484 120.400 -0.079 0.000 2.276 62 K HA 0.346 4.666 4.320 -0.000 0.000 0.283 62 K C 0.021 176.466 176.600 -0.259 0.000 1.044 62 K CA -0.568 55.536 56.287 -0.305 0.000 0.944 62 K CB 1.490 33.795 32.500 -0.324 0.000 1.012 62 K HN 0.259 nan 8.250 nan 0.000 0.472 63 V N 0.369 120.097 119.914 -0.311 0.000 3.040 63 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 63 V C -0.535 175.312 176.094 -0.413 0.000 1.115 63 V CA -1.125 60.983 62.300 -0.320 0.000 0.998 63 V CB 1.633 33.327 31.823 -0.214 0.000 1.042 63 V HN 0.613 nan 8.190 nan 0.000 0.433 64 I N 3.302 123.473 120.570 -0.665 0.000 2.404 64 I HA 0.528 4.697 4.170 -0.000 0.000 0.293 64 I C -0.897 174.918 176.117 -0.505 0.000 0.992 64 I CA -0.663 60.206 61.300 -0.718 0.000 1.149 64 I CB 1.781 38.982 38.000 -1.333 0.000 1.315 64 I HN 0.615 nan 8.210 nan 0.000 0.446 65 L N 6.590 127.714 121.223 -0.165 0.000 2.313 65 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 65 L C -0.520 176.462 176.870 0.187 0.000 1.013 65 L CA 0.281 55.128 54.840 0.012 0.000 0.816 65 L CB 1.686 43.764 42.059 0.030 0.000 1.236 65 L HN 0.547 nan 8.230 nan 0.000 0.419 66 S N 3.131 118.996 115.700 0.275 0.000 2.538 66 S HA 0.399 4.869 4.470 -0.000 0.000 0.288 66 S C -1.146 173.688 174.600 0.390 0.000 1.108 66 S CA -0.551 57.885 58.200 0.394 0.000 0.971 66 S CB 0.492 63.959 63.200 0.446 0.000 1.041 66 S HN 0.863 nan 8.310 nan 0.000 0.483 67 H N 4.036 123.253 119.070 0.244 0.000 2.846 67 H HA 0.290 4.846 4.556 -0.000 0.000 0.278 67 H C 0.179 175.481 175.328 -0.044 0.000 1.117 67 H CA -0.767 55.278 56.048 -0.006 0.000 1.406 67 H CB 0.373 30.158 29.762 0.038 0.000 1.445 67 H HN 0.490 nan 8.280 nan 0.000 0.469 68 Q N 2.884 122.751 119.800 0.111 0.000 2.394 68 Q HA -0.006 4.334 4.340 -0.000 0.000 0.248 68 Q C 1.376 177.420 176.000 0.072 0.000 0.992 68 Q CA 0.040 55.898 55.803 0.092 0.000 0.888 68 Q CB 1.328 30.087 28.738 0.034 0.000 1.257 68 Q HN 0.792 nan 8.270 nan 0.000 0.462 69 S N 1.654 117.373 115.700 0.032 0.000 2.380 69 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 69 S C 1.129 175.725 174.600 -0.006 0.000 1.043 69 S CA 1.847 60.043 58.200 -0.006 0.000 1.038 69 S CB -0.190 63.005 63.200 -0.008 0.000 0.872 69 S HN 0.801 nan 8.310 nan 0.000 0.456 70 D N 0.783 121.182 120.400 -0.001 0.000 2.378 70 D HA 0.081 4.721 4.640 -0.000 0.000 0.227 70 D C 1.325 177.611 176.300 -0.024 0.000 1.012 70 D CA 0.945 54.939 54.000 -0.011 0.000 0.905 70 D CB -0.631 40.163 40.800 -0.010 0.000 0.895 70 D HN 0.525 nan 8.370 nan 0.000 0.532 71 G N 0.068 108.860 108.800 -0.014 0.000 2.217 71 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 71 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 71 G C 0.593 175.262 174.900 -0.385 0.000 0.990 71 G CA 0.678 45.742 45.100 -0.059 0.000 0.627 71 G HN 0.789 nan 8.290 nan 0.000 0.522 72 T N -1.136 113.245 114.554 -0.287 0.000 2.788 72 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 72 T C -0.004 174.368 174.700 -0.548 0.000 0.984 72 T CA -0.355 61.561 62.100 -0.308 0.000 0.972 72 T CB 1.419 70.244 68.868 -0.071 0.000 1.039 72 T HN 0.396 nan 8.240 nan 0.000 0.530 73 F N 0.201 120.130 119.950 -0.035 0.000 2.508 73 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 73 F C 0.795 176.631 175.800 0.060 0.000 1.090 73 F CA -1.123 56.873 58.000 -0.006 0.000 0.945 73 F CB 1.865 40.831 39.000 -0.056 0.000 1.156 73 F HN 0.320 nan 8.300 nan 0.000 0.463 74 R N 1.417 122.079 120.500 0.270 0.000 2.808 74 R HA 0.913 5.252 4.340 -0.000 0.000 0.272 74 R C -1.330 175.110 176.300 0.233 0.000 0.995 74 R CA -1.387 54.853 56.100 0.233 0.000 0.917 74 R CB 1.997 32.431 30.300 0.222 0.000 1.217 74 R HN 0.753 nan 8.270 nan 0.000 0.471 75 A N 1.253 124.198 122.820 0.207 0.000 2.556 75 A HA 0.886 5.206 4.320 -0.000 0.000 0.294 75 A C -1.425 176.282 177.584 0.205 0.000 1.091 75 A CA -0.699 51.399 52.037 0.102 0.000 0.704 75 A CB 1.417 20.430 19.000 0.022 0.000 1.300 75 A HN 0.594 nan 8.150 nan 0.000 0.406 76 F N -0.428 119.498 119.950 -0.039 0.000 2.713 76 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 76 F C -0.937 174.806 175.800 -0.096 0.000 1.141 76 F CA -1.482 56.485 58.000 -0.054 0.000 0.939 76 F CB 0.709 39.669 39.000 -0.067 0.000 1.325 76 F HN 0.361 nan 8.300 nan 0.000 0.453 77 I N 2.536 123.157 120.570 0.086 0.000 2.618 77 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 77 I C 0.499 176.560 176.117 -0.094 0.000 1.146 77 I CA 0.185 61.465 61.300 -0.034 0.000 1.425 77 I CB 0.373 38.375 38.000 0.003 0.000 1.383 77 I HN 0.657 nan 8.210 nan 0.000 0.562 78 N N 4.689 123.255 118.700 -0.223 0.000 3.254 78 N HA -0.003 4.736 4.740 -0.000 0.000 0.308 78 N C -0.682 174.713 175.510 -0.190 0.000 1.281 78 N CA 0.281 53.169 53.050 -0.269 0.000 1.212 78 N CB -0.023 38.263 38.487 -0.335 0.000 1.478 78 N HN 0.556 nan 8.380 nan 0.000 0.548 79 S N 0.761 116.367 115.700 -0.158 0.000 2.668 79 S HA 0.247 4.717 4.470 -0.000 0.000 0.277 79 S C -0.556 173.947 174.600 -0.163 0.000 1.170 79 S CA -0.743 57.383 58.200 -0.123 0.000 0.994 79 S CB 0.235 63.391 63.200 -0.074 0.000 1.051 79 S HN 0.393 nan 8.310 nan 0.000 0.484 80 C N 4.633 123.862 119.300 -0.118 0.000 2.662 80 C HA 0.442 4.902 4.460 -0.000 0.000 0.420 80 C C 2.043 177.079 174.990 0.075 0.000 1.314 80 C CA 0.453 59.445 59.018 -0.043 0.000 1.963 80 C CB -0.232 27.597 27.740 0.149 0.000 2.686 80 C HN 1.018 nan 8.230 nan 0.000 0.609 81 S N 2.911 118.776 115.700 0.275 0.000 2.607 81 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 81 S C 1.291 175.996 174.600 0.175 0.000 0.969 81 S CA 0.883 59.247 58.200 0.273 0.000 0.927 81 S CB -0.614 62.851 63.200 0.442 0.000 0.772 81 S HN 0.984 nan 8.310 nan 0.000 0.533 82 H N 1.895 120.788 119.070 -0.295 0.000 2.283 82 H HA 0.234 4.790 4.556 -0.000 0.000 0.323 82 H C 1.170 176.323 175.328 -0.291 0.000 1.088 82 H CA 0.368 55.995 56.048 -0.703 0.000 1.511 82 H CB 0.254 29.063 29.762 -1.588 0.000 1.473 82 H HN 0.167 nan 8.280 nan 0.000 0.564 83 R N -0.290 119.955 120.500 -0.426 0.000 2.472 83 R HA 0.197 4.537 4.340 -0.000 0.000 0.279 83 R C 0.966 177.230 176.300 -0.059 0.000 0.953 83 R CA 0.558 56.494 56.100 -0.274 0.000 1.088 83 R CB 1.022 31.143 30.300 -0.298 0.000 1.197 83 R HN 0.750 nan 8.270 nan 0.000 0.536 84 G N 1.317 110.102 108.800 -0.024 0.000 2.176 84 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.232 84 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.232 84 G C 0.221 175.133 174.900 0.020 0.000 0.986 84 G CA 0.039 45.140 45.100 0.001 0.000 0.643 84 G HN 0.409 nan 8.290 nan 0.000 0.522 85 N N 1.071 119.814 118.700 0.071 0.000 2.293 85 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 85 N C 0.566 176.092 175.510 0.026 0.000 1.248 85 N CA 0.612 53.713 53.050 0.084 0.000 0.845 85 N CB 0.302 38.895 38.487 0.177 0.000 1.073 85 N HN 0.617 nan 8.380 nan 0.000 0.464 86 Q N 2.818 122.614 119.800 -0.007 0.000 2.269 86 Q HA -0.029 4.311 4.340 -0.000 0.000 0.300 86 Q C 0.923 176.842 176.000 -0.135 0.000 1.070 86 Q CA 0.208 55.935 55.803 -0.127 0.000 0.957 86 Q CB 0.411 29.008 28.738 -0.236 0.000 1.131 86 Q HN 0.708 nan 8.270 nan 0.000 0.377 87 I N 2.324 122.800 120.570 -0.156 0.000 2.277 87 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 87 I C 0.838 176.929 176.117 -0.043 0.000 1.094 87 I CA 0.322 61.595 61.300 -0.046 0.000 1.393 87 I CB 0.323 38.279 38.000 -0.074 0.000 1.078 87 I HN 0.550 nan 8.210 nan 0.000 0.417 88 C N 0.741 119.923 119.300 -0.197 0.000 2.396 88 C HA 0.385 4.845 4.460 -0.000 0.000 0.321 88 C C 1.167 176.010 174.990 -0.245 0.000 1.233 88 C CA -0.542 58.405 59.018 -0.117 0.000 1.440 88 C CB 0.399 28.073 27.740 -0.111 0.000 2.110 88 C HN 0.382 nan 8.230 nan 0.000 0.473 89 H N 2.852 121.969 119.070 0.078 0.000 2.551 89 H HA 0.204 4.759 4.556 -0.000 0.000 0.271 89 H C 1.186 176.579 175.328 0.108 0.000 0.984 89 H CA 0.641 56.730 56.048 0.069 0.000 1.164 89 H CB 0.265 30.059 29.762 0.053 0.000 1.437 89 H HN 0.765 nan 8.280 nan 0.000 0.550 90 A N 1.189 124.174 122.820 0.275 0.000 2.425 90 A HA 0.027 4.347 4.320 -0.000 0.000 0.249 90 A C 0.784 178.515 177.584 0.245 0.000 1.084 90 A CA -0.343 51.862 52.037 0.280 0.000 0.781 90 A CB 0.497 19.756 19.000 0.433 0.000 1.019 90 A HN 0.107 nan 8.150 nan 0.000 0.490 91 D N 0.263 120.730 120.400 0.112 0.000 2.144 91 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 91 D C 0.882 177.180 176.300 -0.004 0.000 0.984 91 D CA 2.137 56.163 54.000 0.044 0.000 0.834 91 D CB 0.021 40.791 40.800 -0.050 0.000 0.955 91 D HN 0.719 nan 8.370 nan 0.000 0.465 92 S N -2.367 113.247 115.700 -0.143 0.000 2.587 92 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 92 S C -0.178 173.989 174.600 -0.722 0.000 1.154 92 S CA -0.275 57.618 58.200 -0.512 0.000 0.824 92 S CB 2.339 65.371 63.200 -0.281 0.000 1.118 92 S HN 0.324 nan 8.310 nan 0.000 0.462 93 G N 0.807 108.906 108.800 -1.169 0.000 2.335 93 G HA2 0.376 4.335 3.960 -0.000 0.000 0.291 93 G HA3 0.376 4.335 3.960 -0.000 0.000 0.291 93 G C -2.243 172.462 174.900 -0.325 0.000 1.261 93 G CA -0.634 44.118 45.100 -0.580 0.000 0.871 93 G HN 0.868 nan 8.290 nan 0.000 0.491 94 N N 0.203 118.956 118.700 0.088 0.000 2.346 94 N HA 0.674 5.414 4.740 -0.000 0.000 0.289 94 N C -0.862 174.784 175.510 0.227 0.000 1.027 94 N CA 0.173 53.326 53.050 0.171 0.000 0.864 94 N CB 1.917 40.433 38.487 0.049 0.000 1.370 94 N HN 1.212 nan 8.380 nan 0.000 0.481 95 A N 3.053 125.978 122.820 0.177 0.000 2.547 95 A HA 0.374 4.694 4.320 -0.000 0.000 0.297 95 A C 0.145 177.616 177.584 -0.190 0.000 1.056 95 A CA -0.591 51.363 52.037 -0.138 0.000 0.688 95 A CB 1.321 19.967 19.000 -0.590 0.000 1.282 95 A HN 0.685 nan 8.150 nan 0.000 0.400 96 K N 0.424 120.718 120.400 -0.176 0.000 2.400 96 K HA 0.409 4.729 4.320 -0.000 0.000 0.194 96 K C 0.539 177.036 176.600 -0.171 0.000 1.033 96 K CA 1.195 57.409 56.287 -0.122 0.000 1.021 96 K CB 0.437 32.892 32.500 -0.074 0.000 0.808 96 K HN 0.865 nan 8.250 nan 0.000 0.505 97 A N 0.623 123.235 122.820 -0.348 0.000 2.610 97 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 97 A C -1.808 175.443 177.584 -0.556 0.000 1.086 97 A CA -0.789 51.081 52.037 -0.279 0.000 0.677 97 A CB 0.860 19.797 19.000 -0.105 0.000 1.278 97 A HN 0.056 nan 8.150 nan 0.000 0.414 98 F N 0.366 120.367 119.950 0.085 0.000 2.518 98 F HA 0.575 5.102 4.527 -0.000 0.000 0.323 98 F C -0.109 175.805 175.800 0.190 0.000 1.129 98 F CA -0.696 57.360 58.000 0.092 0.000 0.920 98 F CB 2.475 41.541 39.000 0.110 0.000 1.160 98 F HN 0.306 nan 8.300 nan 0.000 0.440 99 V N 2.494 122.580 119.914 0.286 0.000 2.417 99 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 99 V C -0.166 176.111 176.094 0.304 0.000 1.024 99 V CA -1.061 61.399 62.300 0.267 0.000 0.861 99 V CB 1.594 33.513 31.823 0.161 0.000 0.985 99 V HN 0.975 nan 8.190 nan 0.000 0.436 100 C N 5.738 125.271 119.300 0.388 0.000 2.651 100 C HA 0.158 4.618 4.460 -0.000 0.000 0.410 100 C C 1.528 176.681 174.990 0.272 0.000 1.372 100 C CA -0.298 58.927 59.018 0.345 0.000 1.707 100 C CB -0.917 27.086 27.740 0.438 0.000 2.501 100 C HN 0.892 nan 8.230 nan 0.000 0.598 101 N N 3.417 122.253 118.700 0.227 0.000 2.314 101 N HA -0.015 4.725 4.740 -0.000 0.000 0.200 101 N C 0.851 176.465 175.510 0.174 0.000 1.135 101 N CA 0.137 53.296 53.050 0.183 0.000 0.835 101 N CB -0.047 38.527 38.487 0.146 0.000 0.989 101 N HN 0.880 nan 8.380 nan 0.000 0.478 102 Y N 1.207 121.510 120.300 0.004 0.000 2.153 102 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 102 Y C 1.030 176.734 175.900 -0.325 0.000 1.119 102 Y CA 1.690 59.673 58.100 -0.196 0.000 1.116 102 Y CB -0.069 38.266 38.460 -0.208 0.000 1.004 102 Y HN 0.153 nan 8.280 nan 0.000 0.501 103 H N -1.975 117.206 119.070 0.184 0.000 3.233 103 H HA 0.373 4.929 4.556 -0.000 0.000 0.263 103 H C 1.294 176.725 175.328 0.170 0.000 1.168 103 H CA 0.365 56.471 56.048 0.097 0.000 1.159 103 H CB 0.803 30.542 29.762 -0.038 0.000 1.593 103 H HN 0.313 nan 8.280 nan 0.000 0.580 104 G N 0.153 109.132 108.800 0.299 0.000 2.132 104 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 104 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 104 G C -0.446 174.643 174.900 0.315 0.000 0.989 104 G CA -0.366 44.893 45.100 0.264 0.000 0.676 104 G HN 0.143 nan 8.290 nan 0.000 0.522 105 W N -0.065 121.267 121.300 0.052 0.000 2.257 105 W HA 0.465 5.125 4.660 -0.000 0.000 0.337 105 W C 0.565 176.976 176.519 -0.180 0.000 1.321 105 W CA -0.499 56.767 57.345 -0.131 0.000 1.267 105 W CB 0.487 29.849 29.460 -0.164 0.000 1.187 105 W HN 0.174 nan 8.180 nan 0.000 0.565 106 V N 5.407 125.193 119.914 -0.213 0.000 2.448 106 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 106 V C -0.537 175.298 176.094 -0.433 0.000 1.025 106 V CA -1.053 61.142 62.300 -0.174 0.000 0.859 106 V CB 0.738 32.496 31.823 -0.109 0.000 0.988 106 V HN 0.165 nan 8.190 nan 0.000 0.431 107 F N 1.989 121.993 119.950 0.089 0.000 2.469 107 F HA 0.750 5.277 4.527 -0.000 0.000 0.332 107 F C 1.008 176.839 175.800 0.052 0.000 1.103 107 F CA -0.408 57.611 58.000 0.031 0.000 0.979 107 F CB 1.807 40.823 39.000 0.028 0.000 1.137 107 F HN 0.619 nan 8.300 nan 0.000 0.463 108 G N 1.059 109.918 108.800 0.098 0.000 2.616 108 G HA2 0.186 4.146 3.960 -0.000 0.000 0.268 108 G HA3 0.186 4.146 3.960 -0.000 0.000 0.268 108 G C 0.316 175.315 174.900 0.164 0.000 1.213 108 G CA -0.442 44.704 45.100 0.076 0.000 0.926 108 G HN 0.764 nan 8.290 nan 0.000 0.523 109 Q N -0.595 119.324 119.800 0.199 0.000 2.364 109 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 109 Q C 1.259 177.442 176.000 0.306 0.000 0.977 109 Q CA 1.388 57.410 55.803 0.366 0.000 0.885 109 Q CB 0.153 29.052 28.738 0.268 0.000 0.941 109 Q HN 0.727 nan 8.270 nan 0.000 0.464 110 D N -2.040 118.411 120.400 0.085 0.000 2.369 110 D HA 0.098 4.737 4.640 -0.000 0.000 0.211 110 D C 1.050 177.165 176.300 -0.309 0.000 1.077 110 D CA 0.624 54.643 54.000 0.032 0.000 0.842 110 D CB 0.404 41.231 40.800 0.044 0.000 0.947 110 D HN 0.183 nan 8.370 nan 0.000 0.509 111 G N -0.193 108.134 108.800 -0.788 0.000 2.176 111 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 111 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 111 G C 0.322 175.043 174.900 -0.298 0.000 0.986 111 G CA 0.077 44.462 45.100 -1.192 0.000 0.643 111 G HN 0.375 nan 8.290 nan 0.000 0.522 112 S N 0.155 115.766 115.700 -0.149 0.000 2.558 112 S HA 0.350 4.819 4.470 -0.000 0.000 0.288 112 S C 0.401 174.990 174.600 -0.018 0.000 1.318 112 S CA -0.046 58.124 58.200 -0.050 0.000 1.056 112 S CB 1.312 64.474 63.200 -0.063 0.000 0.853 112 S HN 0.933 nan 8.310 nan 0.000 0.505 113 L N 5.684 126.862 121.223 -0.075 0.000 2.342 113 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 113 L C 0.739 177.411 176.870 -0.329 0.000 1.095 113 L CA 0.250 54.891 54.840 -0.333 0.000 0.843 113 L CB 0.429 42.284 42.059 -0.340 0.000 1.201 113 L HN 0.566 nan 8.230 nan 0.000 0.445 114 V N 0.549 120.263 119.914 -0.333 0.000 3.621 114 V HA 0.471 4.591 4.120 -0.000 0.000 0.263 114 V C 0.147 176.089 176.094 -0.254 0.000 1.272 114 V CA 0.386 62.546 62.300 -0.233 0.000 1.080 114 V CB 0.213 31.947 31.823 -0.148 0.000 0.816 114 V HN 0.758 nan 8.190 nan 0.000 0.451 115 D N -1.036 119.163 120.400 -0.334 0.000 2.886 115 D HA 0.568 5.208 4.640 -0.000 0.000 0.216 115 D C -1.580 174.461 176.300 -0.431 0.000 1.256 115 D CA -0.145 53.672 54.000 -0.305 0.000 0.844 115 D CB 2.624 43.309 40.800 -0.192 0.000 1.669 115 D HN -0.022 nan 8.370 nan 0.000 0.513 116 V N 4.321 123.964 119.914 -0.452 0.000 2.443 116 V HA 0.493 4.613 4.120 -0.000 0.000 0.293 116 V C -2.138 173.812 176.094 -0.240 0.000 1.021 116 V CA -1.578 60.371 62.300 -0.584 0.000 0.848 116 V CB 1.817 33.076 31.823 -0.941 0.000 0.998 116 V HN 0.511 nan 8.190 nan 0.000 0.424 117 P HA 0.272 nan 4.420 nan 0.000 0.266 117 P C 0.523 177.855 177.300 0.052 0.000 1.195 117 P CA 0.146 63.256 63.100 0.016 0.000 0.768 117 P CB 0.290 32.044 31.700 0.090 0.000 0.838 118 L N 0.076 121.312 121.223 0.021 0.000 4.040 118 L HA -0.279 4.061 4.340 -0.000 0.000 0.410 118 L C 1.617 178.518 176.870 0.052 0.000 1.187 118 L CA 0.473 55.325 54.840 0.020 0.000 0.956 118 L CB -1.623 40.445 42.059 0.016 0.000 2.022 118 L HN 0.486 nan 8.230 nan 0.000 0.897 119 E N 0.383 120.598 120.200 0.025 0.000 2.097 119 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 119 E C 1.993 178.595 176.600 0.003 0.000 1.000 119 E CA 1.821 58.234 56.400 0.021 0.000 0.804 119 E CB 0.112 29.729 29.700 -0.138 0.000 0.740 119 E HN 0.570 nan 8.360 nan 0.000 0.454 120 S N -0.450 115.224 115.700 -0.043 0.000 2.336 120 S HA -0.106 4.364 4.470 -0.000 0.000 0.216 120 S C 2.018 176.534 174.600 -0.141 0.000 1.032 120 S CA 1.128 59.294 58.200 -0.057 0.000 0.973 120 S CB -0.145 63.033 63.200 -0.036 0.000 0.888 120 S HN 0.130 nan 8.310 nan 0.000 0.455 121 R N -0.063 120.358 120.500 -0.132 0.000 2.083 121 R HA 0.009 4.349 4.340 -0.000 0.000 0.237 121 R C 2.289 178.360 176.300 -0.382 0.000 1.137 121 R CA 2.377 58.374 56.100 -0.172 0.000 0.951 121 R CB -0.690 29.553 30.300 -0.095 0.000 0.851 121 R HN 0.535 nan 8.270 nan 0.000 0.434 122 C N -2.661 116.425 119.300 -0.357 0.000 2.689 122 C HA 0.280 4.740 4.460 -0.000 0.000 0.336 122 C C 1.733 176.383 174.990 -0.568 0.000 1.304 122 C CA -0.502 58.249 59.018 -0.446 0.000 1.860 122 C CB -0.407 27.150 27.740 -0.305 0.000 2.405 122 C HN 0.449 nan 8.230 nan 0.000 0.557 123 Y N 0.039 120.166 120.300 -0.289 0.000 2.523 123 Y HA 0.093 4.643 4.550 -0.000 0.000 0.279 123 Y C 1.181 177.039 175.900 -0.071 0.000 1.139 123 Y CA 0.691 58.706 58.100 -0.142 0.000 1.296 123 Y CB -0.514 37.877 38.460 -0.116 0.000 1.045 123 Y HN 0.403 nan 8.280 nan 0.000 0.538 124 H N -0.430 118.686 119.070 0.076 0.000 2.791 124 H HA -0.206 4.350 4.556 -0.000 0.000 0.302 124 H C -0.043 175.305 175.328 0.033 0.000 1.198 124 H CA 0.749 56.818 56.048 0.036 0.000 1.145 124 H CB -2.089 27.684 29.762 0.018 0.000 1.385 124 H HN 0.390 nan 8.280 nan 0.000 0.409 125 N N -0.833 117.915 118.700 0.080 0.000 2.710 125 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 125 N C -0.168 175.363 175.510 0.036 0.000 1.059 125 N CA 1.379 54.444 53.050 0.024 0.000 0.720 125 N CB -0.934 37.555 38.487 0.003 0.000 0.983 125 N HN 0.517 nan 8.380 nan 0.000 0.544 126 S N -0.676 115.075 115.700 0.085 0.000 2.711 126 S HA 0.270 4.740 4.470 -0.000 0.000 0.247 126 S C -0.068 174.568 174.600 0.061 0.000 1.079 126 S CA -0.572 57.674 58.200 0.077 0.000 1.050 126 S CB 0.702 63.973 63.200 0.118 0.000 0.885 126 S HN 0.297 nan 8.310 nan 0.000 0.498 127 L N 2.689 123.897 121.223 -0.025 0.000 2.296 127 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 127 L C -0.679 176.111 176.870 -0.135 0.000 1.023 127 L CA -0.279 54.491 54.840 -0.117 0.000 0.812 127 L CB 1.105 42.923 42.059 -0.402 0.000 1.223 127 L HN -0.081 nan 8.230 nan 0.000 0.421 128 D N 4.092 124.442 120.400 -0.083 0.000 2.453 128 D HA 0.099 4.739 4.640 -0.000 0.000 0.223 128 D C 0.761 176.997 176.300 -0.106 0.000 1.183 128 D CA 0.101 54.055 54.000 -0.077 0.000 0.933 128 D CB 0.688 41.469 40.800 -0.032 0.000 1.038 128 D HN 0.545 nan 8.370 nan 0.000 0.513 129 K N 1.770 122.071 120.400 -0.166 0.000 2.283 129 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 129 K C 1.675 178.207 176.600 -0.114 0.000 1.048 129 K CA 0.429 56.594 56.287 -0.204 0.000 0.948 129 K CB 0.371 32.702 32.500 -0.282 0.000 0.742 129 K HN 0.406 nan 8.250 nan 0.000 0.458 130 Q N 1.191 120.943 119.800 -0.081 0.000 2.124 130 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 130 Q C 1.347 177.337 176.000 -0.016 0.000 0.977 130 Q CA 1.433 57.209 55.803 -0.045 0.000 0.850 130 Q CB 0.027 28.742 28.738 -0.037 0.000 0.901 130 Q HN 0.345 nan 8.270 nan 0.000 0.429 131 K N 0.114 120.509 120.400 -0.008 0.000 2.487 131 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 131 K C 1.000 177.630 176.600 0.050 0.000 1.027 131 K CA 0.130 56.428 56.287 0.020 0.000 1.054 131 K CB 0.417 32.930 32.500 0.022 0.000 0.824 131 K HN 0.111 nan 8.250 nan 0.000 0.510 132 L N 0.677 121.932 121.223 0.052 0.000 3.168 132 L HA 0.283 4.623 4.340 -0.000 0.000 0.277 132 L C 0.197 177.180 176.870 0.188 0.000 1.245 132 L CA -0.555 54.367 54.840 0.137 0.000 1.035 132 L CB 0.664 42.810 42.059 0.145 0.000 1.399 132 L HN -0.018 nan 8.230 nan 0.000 0.580 133 A N 0.876 123.765 122.820 0.115 0.000 2.483 133 A HA 0.573 4.893 4.320 -0.000 0.000 0.238 133 A C 0.855 178.522 177.584 0.138 0.000 1.070 133 A CA 0.184 52.297 52.037 0.127 0.000 0.770 133 A CB 0.313 19.334 19.000 0.035 0.000 1.008 133 A HN 0.338 nan 8.150 nan 0.000 0.497 134 A N 1.734 124.601 122.820 0.078 0.000 2.498 134 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 134 A C 0.724 178.325 177.584 0.028 0.000 1.068 134 A CA 0.053 52.056 52.037 -0.056 0.000 0.766 134 A CB -0.046 18.803 19.000 -0.252 0.000 1.003 134 A HN 0.880 nan 8.150 nan 0.000 0.497 135 K N 2.246 122.683 120.400 0.062 0.000 2.447 135 K HA 0.149 4.469 4.320 -0.000 0.000 0.281 135 K C 0.518 177.196 176.600 0.129 0.000 1.031 135 K CA 0.336 56.667 56.287 0.075 0.000 1.019 135 K CB 0.206 32.735 32.500 0.048 0.000 0.918 135 K HN 0.838 nan 8.250 nan 0.000 0.476 136 S N 2.059 117.827 115.700 0.112 0.000 2.585 136 S HA 0.223 4.693 4.470 -0.000 0.000 0.273 136 S C -0.095 174.587 174.600 0.136 0.000 1.339 136 S CA -0.981 57.304 58.200 0.141 0.000 1.028 136 S CB 1.435 64.695 63.200 0.101 0.000 0.906 136 S HN 0.318 nan 8.310 nan 0.000 0.528 137 V N 2.827 122.820 119.914 0.131 0.000 2.487 137 V HA 0.434 4.553 4.120 -0.000 0.000 0.298 137 V C 0.501 176.626 176.094 0.051 0.000 1.028 137 V CA -0.890 61.452 62.300 0.070 0.000 0.860 137 V CB 1.482 33.318 31.823 0.023 0.000 0.991 137 V HN 0.971 nan 8.190 nan 0.000 0.427 138 R N 3.150 123.651 120.500 0.002 0.000 2.484 138 R HA 0.358 4.698 4.340 -0.000 0.000 0.293 138 R C -1.081 175.295 176.300 0.126 0.000 1.023 138 R CA 0.139 56.266 56.100 0.046 0.000 1.037 138 R CB 0.564 30.840 30.300 -0.041 0.000 0.951 138 R HN 0.538 nan 8.270 nan 0.000 0.418 139 V N 4.715 124.775 119.914 0.243 0.000 2.540 139 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 139 V C -0.478 175.819 176.094 0.339 0.000 1.035 139 V CA -0.637 61.854 62.300 0.319 0.000 0.873 139 V CB 1.936 33.889 31.823 0.217 0.000 0.992 139 V HN 0.855 nan 8.190 nan 0.000 0.428 140 E N 1.479 121.881 120.200 0.337 0.000 2.369 140 E HA 0.716 5.066 4.350 -0.000 0.000 0.270 140 E C -0.935 175.700 176.600 0.059 0.000 0.909 140 E CA -0.780 55.660 56.400 0.067 0.000 0.775 140 E CB 2.717 32.270 29.700 -0.246 0.000 1.270 140 E HN 0.796 nan 8.360 nan 0.000 0.445 141 T N -1.459 113.108 114.554 0.023 0.000 2.907 141 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 141 T C -1.394 173.370 174.700 0.106 0.000 1.043 141 T CA -0.681 61.445 62.100 0.044 0.000 1.003 141 T CB 1.106 69.920 68.868 -0.090 0.000 1.084 141 T HN 0.482 nan 8.240 nan 0.000 0.483 142 Y N 1.984 122.315 120.300 0.052 0.000 2.322 142 Y HA 0.395 4.944 4.550 -0.000 0.000 0.324 142 Y C -0.089 175.911 175.900 0.168 0.000 1.027 142 Y CA -0.970 57.186 58.100 0.093 0.000 1.179 142 Y CB 0.969 39.495 38.460 0.110 0.000 1.136 142 Y HN 0.844 nan 8.280 nan 0.000 0.449 143 K N 4.130 124.320 120.400 -0.352 0.000 3.035 143 K HA -0.233 4.087 4.320 -0.000 0.000 0.262 143 K C 0.964 177.436 176.600 -0.212 0.000 1.024 143 K CA 1.186 57.349 56.287 -0.208 0.000 0.748 143 K CB -1.835 30.637 32.500 -0.047 0.000 1.247 143 K HN 1.474 nan 8.250 nan 0.000 0.482 144 G N -0.998 107.571 108.800 -0.385 0.000 2.241 144 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 144 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 144 G C 0.124 174.217 174.900 -1.346 0.000 0.998 144 G CA 0.168 44.730 45.100 -0.896 0.000 0.621 144 G HN 0.223 nan 8.290 nan 0.000 0.519 145 F N 1.465 120.978 119.950 -0.730 0.000 2.427 145 F HA 0.633 5.160 4.527 -0.000 0.000 0.352 145 F C 1.054 176.718 175.800 -0.226 0.000 1.100 145 F CA -0.408 57.285 58.000 -0.511 0.000 1.191 145 F CB 0.847 39.610 39.000 -0.396 0.000 1.128 145 F HN -0.022 nan 8.300 nan 0.000 0.533 146 I N 4.400 124.850 120.570 -0.199 0.000 2.354 146 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 146 I C -0.859 175.244 176.117 -0.023 0.000 0.989 146 I CA -0.485 60.744 61.300 -0.118 0.000 1.188 146 I CB 0.973 38.774 38.000 -0.332 0.000 1.342 146 I HN 0.336 nan 8.210 nan 0.000 0.457 147 F N 3.004 123.017 119.950 0.104 0.000 2.561 147 F HA 0.772 5.299 4.527 -0.000 0.000 0.321 147 F C 0.678 176.684 175.800 0.343 0.000 1.065 147 F CA -0.800 57.351 58.000 0.251 0.000 0.934 147 F CB 2.057 41.278 39.000 0.369 0.000 1.215 147 F HN 0.357 nan 8.300 nan 0.000 0.471 148 G N -0.322 108.735 108.800 0.429 0.000 2.481 148 G HA2 0.572 4.532 3.960 -0.000 0.000 0.315 148 G HA3 0.572 4.532 3.960 -0.000 0.000 0.315 148 G C -2.046 172.709 174.900 -0.241 0.000 1.231 148 G CA -0.798 44.373 45.100 0.119 0.000 0.968 148 G HN 0.887 nan 8.290 nan 0.000 0.482 149 C N 1.146 120.071 119.300 -0.624 0.000 2.701 149 C HA 0.586 5.046 4.460 -0.000 0.000 0.336 149 C C 0.489 175.136 174.990 -0.572 0.000 1.123 149 C CA -0.715 57.761 59.018 -0.904 0.000 1.326 149 C CB 0.576 27.175 27.740 -1.901 0.000 1.833 149 C HN 0.932 nan 8.230 nan 0.000 0.473 150 H N 1.203 120.119 119.070 -0.257 0.000 2.563 150 H HA 0.156 4.712 4.556 -0.000 0.000 0.264 150 H C -0.006 175.251 175.328 -0.118 0.000 0.957 150 H CA 0.578 56.542 56.048 -0.141 0.000 1.173 150 H CB 0.301 30.014 29.762 -0.081 0.000 1.420 150 H HN 0.657 nan 8.280 nan 0.000 0.551 151 D N 1.939 122.306 120.400 -0.055 0.000 2.373 151 D HA 0.089 4.729 4.640 -0.000 0.000 0.227 151 D C -1.569 174.706 176.300 -0.041 0.000 1.091 151 D CA -2.265 51.739 54.000 0.007 0.000 0.840 151 D CB 1.975 42.846 40.800 0.117 0.000 1.060 151 D HN 0.039 nan 8.370 nan 0.000 0.502 152 P HA -0.086 nan 4.420 nan 0.000 0.225 152 P C 0.395 177.699 177.300 0.005 0.000 1.148 152 P CA 0.796 63.895 63.100 -0.002 0.000 0.779 152 P CB 0.453 32.164 31.700 0.018 0.000 0.780 153 E N -0.372 119.848 120.200 0.034 0.000 2.489 153 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 153 E C 0.848 177.406 176.600 -0.069 0.000 1.057 153 E CA -0.360 56.068 56.400 0.045 0.000 0.866 153 E CB 0.025 29.806 29.700 0.134 0.000 0.916 153 E HN 0.206 nan 8.360 nan 0.000 0.500 154 A N 3.260 125.958 122.820 -0.203 0.000 2.445 154 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 154 A C -2.053 175.252 177.584 -0.465 0.000 1.075 154 A CA -1.160 50.440 52.037 -0.728 0.000 0.777 154 A CB -0.098 18.588 19.000 -0.523 0.000 1.013 154 A HN -0.073 nan 8.150 nan 0.000 0.493 155 P HA 0.141 nan 4.420 nan 0.000 0.273 155 P C 0.208 177.480 177.300 -0.047 0.000 1.250 155 P CA -0.139 62.789 63.100 -0.286 0.000 0.793 155 P CB 0.299 31.788 31.700 -0.353 0.000 1.011 156 S N 0.506 116.164 115.700 -0.070 0.000 2.566 156 S HA -0.068 4.402 4.470 -0.000 0.000 0.280 156 S C 1.373 175.717 174.600 -0.427 0.000 1.343 156 S CA -0.469 57.646 58.200 -0.142 0.000 1.036 156 S CB -0.293 62.820 63.200 -0.146 0.000 0.866 156 S HN 0.440 nan 8.310 nan 0.000 0.526 157 L N 1.554 122.166 121.223 -1.019 0.000 2.043 157 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 157 L C 2.454 178.918 176.870 -0.677 0.000 1.075 157 L CA 2.122 56.151 54.840 -1.352 0.000 0.752 157 L CB -1.130 40.036 42.059 -1.487 0.000 0.891 157 L HN 0.926 nan 8.230 nan 0.000 0.432 158 E N -0.760 119.156 120.200 -0.474 0.000 2.118 158 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 158 E C 1.664 178.097 176.600 -0.279 0.000 0.992 158 E CA 1.310 57.491 56.400 -0.365 0.000 0.804 158 E CB -0.097 29.495 29.700 -0.180 0.000 0.741 158 E HN 0.600 nan 8.360 nan 0.000 0.458 159 D N -0.608 119.658 120.400 -0.223 0.000 2.234 159 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 159 D C 1.514 177.684 176.300 -0.217 0.000 0.962 159 D CA 0.566 54.476 54.000 -0.150 0.000 0.855 159 D CB -0.134 40.603 40.800 -0.104 0.000 0.951 159 D HN 0.201 nan 8.370 nan 0.000 0.500 160 Y N 1.392 121.426 120.300 -0.443 0.000 2.200 160 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 160 Y C 2.049 177.750 175.900 -0.330 0.000 1.137 160 Y CA 1.228 58.993 58.100 -0.557 0.000 1.163 160 Y CB -0.286 38.001 38.460 -0.289 0.000 0.988 160 Y HN -0.121 nan 8.280 nan 0.000 0.518 161 L N -0.421 120.630 121.223 -0.286 0.000 2.083 161 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 161 L C 2.065 178.893 176.870 -0.070 0.000 1.083 161 L CA 0.819 55.499 54.840 -0.267 0.000 0.752 161 L CB -1.428 40.373 42.059 -0.430 0.000 0.899 161 L HN 0.524 nan 8.230 nan 0.000 0.433 162 G N 0.520 109.251 108.800 -0.115 0.000 2.596 162 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.295 162 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.295 162 G C 0.624 175.540 174.900 0.027 0.000 1.240 162 G CA 0.608 45.703 45.100 -0.009 0.000 0.985 162 G HN 0.414 nan 8.290 nan 0.000 0.555 163 E N -0.054 120.188 120.200 0.070 0.000 2.401 163 E HA -0.029 4.321 4.350 -0.000 0.000 0.199 163 E C 1.996 178.726 176.600 0.216 0.000 1.023 163 E CA 0.858 57.321 56.400 0.106 0.000 0.859 163 E CB -0.070 29.692 29.700 0.104 0.000 0.780 163 E HN 0.381 nan 8.360 nan 0.000 0.523 164 F N 1.621 121.618 119.950 0.078 0.000 2.502 164 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 164 F C 1.848 177.670 175.800 0.037 0.000 1.111 164 F CA 0.812 58.907 58.000 0.158 0.000 1.445 164 F CB 0.080 39.135 39.000 0.093 0.000 1.081 164 F HN -0.183 nan 8.300 nan 0.000 0.558 165 R N -1.328 119.112 120.500 -0.100 0.000 2.120 165 R HA -0.248 4.092 4.340 -0.000 0.000 0.234 165 R C 2.036 178.240 176.300 -0.159 0.000 1.123 165 R CA 1.665 57.646 56.100 -0.199 0.000 0.975 165 R CB -0.933 29.265 30.300 -0.170 0.000 0.866 165 R HN 0.431 nan 8.270 nan 0.000 0.446 166 Y N 0.536 120.678 120.300 -0.263 0.000 2.151 166 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 166 Y C 1.571 177.144 175.900 -0.544 0.000 1.166 166 Y CA 1.581 59.455 58.100 -0.376 0.000 1.163 166 Y CB -0.289 37.896 38.460 -0.458 0.000 0.974 166 Y HN -0.007 nan 8.280 nan 0.000 0.511 167 Y N -0.507 119.679 120.300 -0.190 0.000 2.153 167 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 167 Y C 2.465 178.061 175.900 -0.507 0.000 1.127 167 Y CA 1.495 59.349 58.100 -0.410 0.000 1.131 167 Y CB -0.866 37.236 38.460 -0.596 0.000 0.995 167 Y HN 0.048 nan 8.280 nan 0.000 0.505 168 L N -0.141 120.703 121.223 -0.633 0.000 2.079 168 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 168 L C 1.753 178.330 176.870 -0.487 0.000 1.081 168 L CA 1.371 55.736 54.840 -0.791 0.000 0.752 168 L CB -0.528 40.950 42.059 -0.968 0.000 0.896 168 L HN 0.212 nan 8.230 nan 0.000 0.433 169 D N -0.642 119.550 120.400 -0.348 0.000 2.221 169 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 169 D C 2.123 178.013 176.300 -0.685 0.000 0.982 169 D CA 1.398 55.203 54.000 -0.325 0.000 0.857 169 D CB -0.213 40.441 40.800 -0.244 0.000 0.934 169 D HN 0.289 nan 8.370 nan 0.000 0.475 170 T N 0.735 114.829 114.554 -0.768 0.000 2.720 170 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 170 T C 2.126 176.647 174.700 -0.298 0.000 1.037 170 T CA 1.461 63.134 62.100 -0.713 0.000 1.144 170 T CB -0.117 68.578 68.868 -0.288 0.000 0.864 170 T HN 0.435 nan 8.240 nan 0.000 0.444 171 I N -4.414 115.990 120.570 -0.278 0.000 3.883 171 I HA 0.289 4.459 4.170 -0.000 0.000 0.305 171 I C 1.467 177.689 176.117 0.175 0.000 1.247 171 I CA -0.132 61.089 61.300 -0.132 0.000 1.350 171 I CB -0.044 37.507 38.000 -0.749 0.000 1.194 171 I HN 0.071 nan 8.210 nan 0.000 0.441 172 W N 2.564 123.774 121.300 -0.150 0.000 3.180 172 W HA 0.270 4.929 4.660 -0.000 0.000 0.254 172 W C 2.081 178.603 176.519 0.005 0.000 1.318 172 W CA 0.146 57.475 57.345 -0.026 0.000 1.608 172 W CB -0.296 29.145 29.460 -0.032 0.000 1.124 172 W HN 0.398 nan 8.180 nan 0.000 0.694 173 E N -1.484 118.833 120.200 0.194 0.000 2.629 173 E HA 0.254 4.604 4.350 -0.000 0.000 0.197 173 E C 1.816 178.553 176.600 0.228 0.000 0.955 173 E CA 0.933 57.448 56.400 0.191 0.000 1.191 173 E CB 0.000 29.841 29.700 0.234 0.000 1.175 173 E HN -0.045 nan 8.360 nan 0.000 0.501 174 G N 1.211 110.147 108.800 0.226 0.000 2.591 174 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.298 174 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.298 174 G C 0.972 175.963 174.900 0.151 0.000 1.195 174 G CA 0.924 46.132 45.100 0.180 0.000 0.989 174 G HN 0.746 nan 8.290 nan 0.000 0.551 175 A N 0.010 122.859 122.820 0.048 0.000 2.239 175 A HA 0.515 4.835 4.320 -0.000 0.000 0.209 175 A C 2.451 180.053 177.584 0.031 0.000 1.171 175 A CA 2.308 54.333 52.037 -0.019 0.000 0.768 175 A CB -0.639 18.319 19.000 -0.070 0.000 0.790 175 A HN 2.814 nan 8.150 nan 0.000 0.478 176 G N -2.839 106.017 108.800 0.094 0.000 2.901 176 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.194 176 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.194 176 G C 1.130 176.089 174.900 0.098 0.000 1.020 176 G CA 0.209 45.353 45.100 0.074 0.000 0.787 176 G HN 1.076 nan 8.290 nan 0.000 0.477 177 G N 0.350 109.238 108.800 0.147 0.000 2.796 177 G HA2 0.537 4.497 3.960 -0.000 0.000 0.210 177 G HA3 0.537 4.497 3.960 -0.000 0.000 0.210 177 G C 1.486 176.464 174.900 0.129 0.000 1.146 177 G CA 1.697 46.880 45.100 0.137 0.000 0.779 177 G HN 1.954 nan 8.290 nan 0.000 0.535 178 G N 0.088 108.997 108.800 0.181 0.000 2.575 178 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.267 178 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.267 178 G C -0.046 174.933 174.900 0.132 0.000 1.264 178 G CA 0.433 45.642 45.100 0.181 0.000 0.935 178 G HN 0.498 nan 8.290 nan 0.000 0.568 179 M N 0.432 120.064 119.600 0.053 0.000 2.667 179 M HA 0.637 5.117 4.480 -0.000 0.000 0.286 179 M C -0.196 175.867 176.300 -0.396 0.000 1.270 179 M CA -0.638 54.605 55.300 -0.095 0.000 0.826 179 M CB 2.647 35.252 32.600 0.008 0.000 1.743 179 M HN 0.948 nan 8.290 nan 0.000 0.460 180 E N 0.871 120.696 120.200 -0.626 0.000 2.433 180 E HA 0.699 5.049 4.350 -0.000 0.000 0.278 180 E C -1.832 174.171 176.600 -0.996 0.000 0.976 180 E CA -0.981 54.669 56.400 -1.251 0.000 0.793 180 E CB 1.950 31.143 29.700 -0.845 0.000 1.311 180 E HN 0.580 nan 8.360 nan 0.000 0.460 181 L N 1.542 122.074 121.223 -1.151 0.000 2.307 181 L HA 0.441 4.781 4.340 -0.000 0.000 0.282 181 L C -0.405 176.200 176.870 -0.442 0.000 1.051 181 L CA -0.990 53.402 54.840 -0.747 0.000 0.804 181 L CB 0.882 42.392 42.059 -0.915 0.000 1.197 181 L HN 0.403 nan 8.230 nan 0.000 0.431 182 L N 2.568 123.645 121.223 -0.243 0.000 2.296 182 L HA 0.631 4.970 4.340 -0.000 0.000 0.286 182 L C 0.507 177.417 176.870 0.066 0.000 1.023 182 L CA -0.337 54.436 54.840 -0.112 0.000 0.812 182 L CB 1.462 43.450 42.059 -0.119 0.000 1.223 182 L HN 0.684 nan 8.230 nan 0.000 0.421 183 G N 2.680 111.527 108.800 0.079 0.000 2.887 183 G HA2 0.736 4.696 3.960 -0.000 0.000 0.277 183 G HA3 0.736 4.696 3.960 -0.000 0.000 0.277 183 G C -2.536 172.350 174.900 -0.023 0.000 1.346 183 G CA -0.863 44.297 45.100 0.099 0.000 1.058 183 G HN 0.429 nan 8.290 nan 0.000 0.535 184 P HA 0.318 nan 4.420 nan 0.000 0.272 184 P C -2.548 174.605 177.300 -0.246 0.000 1.230 184 P CA -0.886 62.140 63.100 -0.123 0.000 0.788 184 P CB 0.590 32.202 31.700 -0.146 0.000 0.949 185 P HA 0.253 nan 4.420 nan 0.000 0.278 185 P C -0.263 176.762 177.300 -0.458 0.000 1.238 185 P CA -0.270 62.418 63.100 -0.687 0.000 0.794 185 P CB 0.736 31.771 31.700 -1.109 0.000 0.955 186 M N 2.074 121.485 119.600 -0.316 0.000 2.243 186 M HA 0.175 4.655 4.480 -0.000 0.000 0.341 186 M C 0.634 176.775 176.300 -0.265 0.000 1.130 186 M CA 0.824 55.991 55.300 -0.221 0.000 1.162 186 M CB 0.319 32.859 32.600 -0.100 0.000 1.497 186 M HN 0.180 nan 8.290 nan 0.000 0.456 187 K N 1.453 121.720 120.400 -0.222 0.000 2.482 187 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 187 K C -1.340 175.256 176.600 -0.007 0.000 0.936 187 K CA -0.699 55.484 56.287 -0.173 0.000 0.791 187 K CB 2.162 34.444 32.500 -0.363 0.000 1.213 187 K HN 0.794 nan 8.250 nan 0.000 0.428 188 S N 1.998 117.761 115.700 0.105 0.000 2.550 188 S HA 0.513 4.982 4.470 -0.000 0.000 0.270 188 S C -0.827 173.867 174.600 0.157 0.000 1.145 188 S CA -1.066 57.200 58.200 0.109 0.000 0.852 188 S CB 0.875 64.133 63.200 0.098 0.000 1.119 188 S HN 0.430 nan 8.310 nan 0.000 0.465 189 L N 1.892 123.191 121.223 0.126 0.000 2.350 189 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 189 L C -0.861 176.086 176.870 0.128 0.000 1.099 189 L CA -0.892 54.025 54.840 0.128 0.000 0.808 189 L CB 1.192 43.309 42.059 0.097 0.000 1.149 189 L HN 0.683 nan 8.230 nan 0.000 0.442 190 L N 2.563 123.871 121.223 0.142 0.000 2.436 190 L HA 0.280 4.620 4.340 -0.000 0.000 0.268 190 L C -0.479 176.471 176.870 0.133 0.000 0.974 190 L CA -0.175 54.745 54.840 0.133 0.000 0.826 190 L CB 2.056 44.211 42.059 0.159 0.000 1.291 190 L HN 0.472 nan 8.230 nan 0.000 0.406 191 Q N 4.696 124.575 119.800 0.131 0.000 3.181 191 Q HA 0.303 4.642 4.340 -0.000 0.000 0.293 191 Q C -0.573 175.591 176.000 0.274 0.000 1.406 191 Q CA -0.092 55.840 55.803 0.215 0.000 1.026 191 Q CB 0.234 29.059 28.738 0.144 0.000 1.630 191 Q HN 0.695 nan 8.270 nan 0.000 0.553 192 C N -1.702 117.701 119.300 0.170 0.000 3.171 192 C HA 0.532 4.992 4.460 -0.000 0.000 0.308 192 C C 0.130 175.134 174.990 0.024 0.000 1.334 192 C CA -1.329 57.730 59.018 0.068 0.000 1.473 192 C CB 1.470 29.185 27.740 -0.041 0.000 1.866 192 C HN 0.590 nan 8.230 nan 0.000 0.465 193 N N 1.456 120.102 118.700 -0.092 0.000 2.508 193 N HA 0.045 4.785 4.740 -0.000 0.000 0.264 193 N C 1.202 176.641 175.510 -0.118 0.000 1.216 193 N CA 0.120 53.125 53.050 -0.076 0.000 0.943 193 N CB 0.709 39.097 38.487 -0.165 0.000 1.113 193 N HN 1.031 nan 8.380 nan 0.000 0.447 194 W N 4.526 125.841 121.300 0.024 0.000 2.421 194 W HA -0.077 4.583 4.660 -0.000 0.000 0.270 194 W C 0.639 177.099 176.519 -0.099 0.000 1.233 194 W CA 0.310 57.665 57.345 0.018 0.000 1.226 194 W CB -0.454 29.130 29.460 0.206 0.000 1.121 194 W HN 0.517 nan 8.180 nan 0.000 0.579 195 K N 0.888 120.766 120.400 -0.870 0.000 2.288 195 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 195 K C 2.065 178.326 176.600 -0.566 0.000 1.048 195 K CA 1.235 57.027 56.287 -0.825 0.000 0.956 195 K CB -0.005 32.080 32.500 -0.693 0.000 0.746 195 K HN 0.051 nan 8.250 nan 0.000 0.461 196 V N 1.668 121.191 119.914 -0.651 0.000 2.307 196 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 196 V C -1.036 174.771 176.094 -0.478 0.000 1.045 196 V CA 1.522 63.471 62.300 -0.585 0.000 1.024 196 V CB -1.369 30.055 31.823 -0.664 0.000 0.651 196 V HN 0.190 nan 8.190 nan 0.000 0.449 197 P HA -0.079 nan 4.420 nan 0.000 0.219 197 P C 1.705 178.602 177.300 -0.671 0.000 1.150 197 P CA 1.975 64.594 63.100 -0.803 0.000 0.814 197 P CB -0.125 30.514 31.700 -1.769 0.000 0.787 198 A N 1.505 123.887 122.820 -0.729 0.000 1.865 198 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 198 A C 2.332 179.635 177.584 -0.468 0.000 1.191 198 A CA 2.334 54.150 52.037 -0.368 0.000 0.623 198 A CB -1.482 17.375 19.000 -0.240 0.000 0.826 198 A HN 0.405 nan 8.150 nan 0.000 0.444 199 E N -0.381 119.396 120.200 -0.704 0.000 2.150 199 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 199 E C 1.882 178.161 176.600 -0.536 0.000 0.985 199 E CA 1.178 57.096 56.400 -0.803 0.000 0.814 199 E CB -0.536 28.718 29.700 -0.743 0.000 0.752 199 E HN 0.692 nan 8.360 nan 0.000 0.466 200 N N 0.061 118.587 118.700 -0.290 0.000 2.120 200 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 200 N C 1.510 176.968 175.510 -0.088 0.000 1.024 200 N CA 1.239 54.180 53.050 -0.181 0.000 0.852 200 N CB -0.163 38.210 38.487 -0.189 0.000 1.003 200 N HN 0.199 nan 8.380 nan 0.000 0.424 201 F N 1.029 120.956 119.950 -0.037 0.000 2.367 201 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 201 F C 2.277 178.105 175.800 0.046 0.000 1.094 201 F CA 0.150 58.205 58.000 0.091 0.000 1.409 201 F CB -0.153 38.967 39.000 0.199 0.000 1.064 201 F HN 0.017 nan 8.300 nan 0.000 0.528 202 I N -1.025 119.595 120.570 0.083 0.000 2.546 202 I HA -0.089 4.081 4.170 -0.000 0.000 0.255 202 I C 1.779 177.936 176.117 0.068 0.000 1.163 202 I CA 1.543 62.867 61.300 0.041 0.000 1.457 202 I CB -0.064 37.878 38.000 -0.098 0.000 1.092 202 I HN 0.192 nan 8.210 nan 0.000 0.434 203 G N -1.047 107.780 108.800 0.044 0.000 4.189 203 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.220 203 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.220 203 G C -0.340 174.778 174.900 0.362 0.000 1.071 203 G CA -0.242 44.976 45.100 0.197 0.000 0.854 203 G HN 0.150 nan 8.290 nan 0.000 0.426 204 D N 1.466 122.050 120.400 0.308 0.000 2.767 204 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 204 D C 1.790 178.373 176.300 0.473 0.000 1.187 204 D CA 0.145 54.398 54.000 0.423 0.000 0.999 204 D CB 0.303 41.281 40.800 0.297 0.000 1.042 204 D HN 0.105 nan 8.370 nan 0.000 0.510 205 G N 0.782 109.827 108.800 0.409 0.000 2.432 205 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 205 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 205 G C 1.292 176.411 174.900 0.365 0.000 1.135 205 G CA 0.335 45.707 45.100 0.453 0.000 0.767 205 G HN 0.445 nan 8.290 nan 0.000 0.550 206 Y N 2.296 122.675 120.300 0.132 0.000 2.151 206 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 206 Y C 2.750 178.729 175.900 0.131 0.000 1.166 206 Y CA 1.757 59.880 58.100 0.039 0.000 1.163 206 Y CB -0.488 37.952 38.460 -0.034 0.000 0.974 206 Y HN 0.607 nan 8.280 nan 0.000 0.511 207 H N -1.703 117.428 119.070 0.102 0.000 2.529 207 H HA 0.006 4.562 4.556 -0.000 0.000 0.277 207 H C 2.021 177.402 175.328 0.088 0.000 0.999 207 H CA 1.311 57.369 56.048 0.018 0.000 1.256 207 H CB -0.897 28.884 29.762 0.032 0.000 1.402 207 H HN 0.274 nan 8.280 nan 0.000 0.566 208 V N 1.486 121.225 119.914 -0.292 0.000 2.261 208 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 208 V C 3.037 179.120 176.094 -0.018 0.000 1.047 208 V CA 2.004 64.162 62.300 -0.236 0.000 1.015 208 V CB -1.141 30.682 31.823 -0.000 0.000 0.642 208 V HN 0.647 nan 8.190 nan 0.000 0.446 209 G N -1.774 107.073 108.800 0.078 0.000 2.471 209 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 209 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 209 G C 1.408 176.353 174.900 0.075 0.000 1.125 209 G CA 0.460 45.627 45.100 0.111 0.000 0.775 209 G HN 0.608 nan 8.290 nan 0.000 0.548 210 W N 0.661 121.888 121.300 -0.121 0.000 2.601 210 W HA 0.019 4.679 4.660 -0.000 0.000 0.292 210 W C 2.052 178.486 176.519 -0.142 0.000 1.153 210 W CA 1.298 58.562 57.345 -0.136 0.000 1.448 210 W CB -0.172 29.168 29.460 -0.200 0.000 1.113 210 W HN 0.158 nan 8.180 nan 0.000 0.548 211 T N -0.197 114.310 114.554 -0.079 0.000 2.857 211 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 211 T C 0.967 175.452 174.700 -0.358 0.000 1.048 211 T CA 1.111 63.061 62.100 -0.249 0.000 1.139 211 T CB -0.321 68.356 68.868 -0.317 0.000 0.874 211 T HN 0.100 nan 8.240 nan 0.000 0.455 212 H N 0.104 119.130 119.070 -0.074 0.000 2.505 212 H HA 0.563 5.119 4.556 -0.000 0.000 0.289 212 H C 2.046 177.325 175.328 -0.081 0.000 1.052 212 H CA 0.092 56.096 56.048 -0.074 0.000 1.156 212 H CB -0.279 29.442 29.762 -0.068 0.000 1.507 212 H HN 0.311 nan 8.280 nan 0.000 0.548 213 A N 1.385 124.171 122.820 -0.055 0.000 1.903 213 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 213 A C 2.596 180.149 177.584 -0.050 0.000 1.191 213 A CA 2.185 54.175 52.037 -0.078 0.000 0.638 213 A CB -0.678 18.203 19.000 -0.199 0.000 0.823 213 A HN 0.439 nan 8.150 nan 0.000 0.451 214 A N -0.856 121.928 122.820 -0.060 0.000 1.968 214 A HA 0.294 4.614 4.320 -0.000 0.000 0.217 214 A C 2.442 180.017 177.584 -0.014 0.000 1.169 214 A CA 1.784 53.796 52.037 -0.042 0.000 0.638 214 A CB -0.803 18.166 19.000 -0.051 0.000 0.812 214 A HN 1.074 nan 8.150 nan 0.000 0.446 215 A N -0.289 122.534 122.820 0.006 0.000 1.929 215 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 215 A C 2.134 179.723 177.584 0.008 0.000 1.176 215 A CA 1.203 53.241 52.037 0.002 0.000 0.628 215 A CB -0.466 18.529 19.000 -0.009 0.000 0.816 215 A HN 0.441 nan 8.150 nan 0.000 0.444 216 L N 0.325 121.561 121.223 0.021 0.000 2.027 216 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 216 L C 3.060 179.941 176.870 0.018 0.000 1.074 216 L CA 1.766 56.621 54.840 0.025 0.000 0.745 216 L CB -0.501 41.582 42.059 0.040 0.000 0.898 216 L HN 0.626 nan 8.230 nan 0.000 0.433 217 S N -1.057 114.648 115.700 0.008 0.000 2.423 217 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 217 S C 1.862 176.464 174.600 0.003 0.000 1.014 217 S CA 1.133 59.335 58.200 0.003 0.000 0.965 217 S CB -0.284 62.910 63.200 -0.009 0.000 0.785 217 S HN 0.478 nan 8.310 nan 0.000 0.495 218 Q N 1.017 120.818 119.800 0.001 0.000 2.046 218 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 218 Q C 2.121 178.128 176.000 0.011 0.000 0.975 218 Q CA 1.572 57.376 55.803 0.003 0.000 0.836 218 Q CB -0.298 28.439 28.738 -0.002 0.000 0.896 218 Q HN 0.676 nan 8.270 nan 0.000 0.428 219 I N 0.643 121.222 120.570 0.016 0.000 2.361 219 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 219 I C 1.504 177.637 176.117 0.027 0.000 1.133 219 I CA 0.752 62.068 61.300 0.026 0.000 1.413 219 I CB -0.739 37.283 38.000 0.036 0.000 1.073 219 I HN 0.536 nan 8.210 nan 0.000 0.424 220 G N 0.316 109.129 108.800 0.023 0.000 2.575 220 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.267 220 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.267 220 G C 0.497 175.413 174.900 0.028 0.000 1.264 220 G CA -0.244 44.870 45.100 0.023 0.000 0.935 220 G HN 1.138 nan 8.290 nan 0.000 0.568 221 G N -1.982 106.834 108.800 0.027 0.000 2.553 221 G HA2 0.041 4.000 3.960 -0.000 0.000 0.242 221 G HA3 0.041 4.000 3.960 -0.000 0.000 0.242 221 G C 0.652 175.567 174.900 0.025 0.000 1.277 221 G CA 1.109 46.226 45.100 0.028 0.000 0.910 221 G HN 1.653 nan 8.290 nan 0.000 0.576 222 E N -0.081 120.133 120.200 0.023 0.000 2.028 222 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 222 E C 2.714 179.325 176.600 0.019 0.000 0.988 222 E CA 1.516 57.928 56.400 0.020 0.000 0.799 222 E CB -0.165 29.544 29.700 0.016 0.000 0.755 222 E HN 0.453 nan 8.360 nan 0.000 0.447 223 L N 0.496 121.724 121.223 0.008 0.000 2.376 223 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 223 L C 2.286 179.178 176.870 0.037 0.000 1.133 223 L CA 0.503 55.347 54.840 0.006 0.000 0.816 223 L CB -0.443 41.594 42.059 -0.036 0.000 0.933 223 L HN 0.153 nan 8.230 nan 0.000 0.449 224 A N 0.664 123.505 122.820 0.034 0.000 2.076 224 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 224 A C 2.376 179.989 177.584 0.049 0.000 1.160 224 A CA 1.505 53.565 52.037 0.038 0.000 0.653 224 A CB -0.964 18.053 19.000 0.028 0.000 0.801 224 A HN 0.447 nan 8.150 nan 0.000 0.455 225 G N -0.093 108.739 108.800 0.052 0.000 2.448 225 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.219 225 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.219 225 G C 1.437 176.399 174.900 0.104 0.000 1.127 225 G CA 0.971 46.105 45.100 0.058 0.000 0.766 225 G HN 0.486 nan 8.290 nan 0.000 0.552 226 L N 0.853 122.165 121.223 0.148 0.000 2.141 226 L HA 0.107 4.447 4.340 -0.000 0.000 0.209 226 L C 2.183 179.166 176.870 0.187 0.000 1.094 226 L CA 0.098 55.082 54.840 0.241 0.000 0.763 226 L CB -0.666 41.553 42.059 0.267 0.000 0.908 226 L HN 0.230 nan 8.230 nan 0.000 0.437 227 A N 0.390 123.276 122.820 0.111 0.000 2.598 227 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 227 A C 1.480 179.103 177.584 0.065 0.000 1.032 227 A CA 0.904 52.978 52.037 0.061 0.000 0.760 227 A CB -0.463 18.551 19.000 0.025 0.000 0.946 227 A HN 0.649 nan 8.150 nan 0.000 0.512 228 G N 1.857 110.674 108.800 0.028 0.000 2.268 228 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.240 228 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.240 228 G C 0.431 175.447 174.900 0.193 0.000 1.010 228 G CA 0.552 45.675 45.100 0.039 0.000 0.618 228 G HN 1.769 nan 8.290 nan 0.000 0.516 229 N N 0.034 118.868 118.700 0.223 0.000 2.708 229 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 229 N C 0.335 175.997 175.510 0.252 0.000 1.046 229 N CA 1.754 54.958 53.050 0.256 0.000 0.715 229 N CB -0.715 37.903 38.487 0.218 0.000 0.895 229 N HN 0.952 nan 8.380 nan 0.000 0.545 230 R N -0.098 120.560 120.500 0.264 0.000 2.643 230 R HA 0.683 5.023 4.340 -0.000 0.000 0.272 230 R C 1.355 177.812 176.300 0.261 0.000 0.995 230 R CA -0.080 56.146 56.100 0.211 0.000 1.032 230 R CB 0.535 30.921 30.300 0.143 0.000 1.126 230 R HN 0.163 nan 8.270 nan 0.000 0.505 231 A N 1.570 124.502 122.820 0.187 0.000 2.125 231 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 231 A C 1.418 179.079 177.584 0.128 0.000 1.156 231 A CA 1.608 53.759 52.037 0.191 0.000 0.671 231 A CB -0.622 18.446 19.000 0.113 0.000 0.794 231 A HN 0.951 nan 8.150 nan 0.000 0.459 232 D N 0.104 120.546 120.400 0.069 0.000 2.322 232 D HA -0.163 4.476 4.640 -0.000 0.000 0.210 232 D C 0.566 176.811 176.300 -0.092 0.000 0.983 232 D CA 0.883 54.882 54.000 -0.003 0.000 0.902 232 D CB -0.329 40.473 40.800 0.003 0.000 0.905 232 D HN 0.526 nan 8.370 nan 0.000 0.483 233 I N 0.889 121.312 120.570 -0.246 0.000 2.509 233 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 233 I C -2.399 173.380 176.117 -0.563 0.000 1.020 233 I CA -2.589 58.417 61.300 -0.489 0.000 1.088 233 I CB 2.433 39.946 38.000 -0.811 0.000 1.267 233 I HN -0.311 nan 8.210 nan 0.000 0.430 234 P HA 0.215 nan 4.420 nan 0.000 0.225 234 P C 0.416 177.677 177.300 -0.065 0.000 1.830 234 P CA -0.311 62.715 63.100 -0.123 0.000 1.051 234 P CB -0.225 31.451 31.700 -0.040 0.000 1.929 235 F N 1.729 121.689 119.950 0.017 0.000 2.154 235 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 235 F C 2.226 178.042 175.800 0.028 0.000 1.087 235 F CA 1.924 59.925 58.000 0.003 0.000 1.274 235 F CB -0.988 37.897 39.000 -0.192 0.000 1.009 235 F HN 0.214 nan 8.300 nan 0.000 0.485 236 D N -0.092 120.421 120.400 0.189 0.000 2.144 236 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 236 D C 1.323 177.728 176.300 0.175 0.000 0.984 236 D CA 1.513 55.599 54.000 0.142 0.000 0.834 236 D CB -0.858 39.995 40.800 0.089 0.000 0.955 236 D HN 0.228 nan 8.370 nan 0.000 0.465 237 D N 0.298 120.787 120.400 0.147 0.000 2.221 237 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 237 D C 1.965 178.373 176.300 0.180 0.000 0.982 237 D CA 0.515 54.601 54.000 0.143 0.000 0.857 237 D CB -0.138 40.718 40.800 0.095 0.000 0.934 237 D HN 0.253 nan 8.370 nan 0.000 0.475 238 L N -0.894 120.468 121.223 0.232 0.000 2.446 238 L HA 0.293 4.633 4.340 -0.000 0.000 0.219 238 L C 1.420 178.510 176.870 0.366 0.000 1.116 238 L CA 0.467 55.486 54.840 0.298 0.000 0.844 238 L CB -0.137 42.166 42.059 0.407 0.000 0.970 238 L HN 0.038 nan 8.230 nan 0.000 0.457 239 G N -2.019 107.024 108.800 0.405 0.000 2.494 239 G HA2 0.595 4.555 3.960 -0.000 0.000 0.308 239 G HA3 0.595 4.555 3.960 -0.000 0.000 0.308 239 G C -1.826 173.219 174.900 0.243 0.000 1.263 239 G CA -0.581 44.739 45.100 0.367 0.000 0.840 239 G HN -0.126 nan 8.290 nan 0.000 0.479 240 L N -0.740 120.556 121.223 0.122 0.000 2.491 240 L HA 0.630 4.970 4.340 -0.000 0.000 0.254 240 L C -0.938 175.723 176.870 -0.347 0.000 1.048 240 L CA -0.969 53.767 54.840 -0.173 0.000 0.855 240 L CB 2.669 44.457 42.059 -0.452 0.000 1.466 240 L HN 0.666 nan 8.230 nan 0.000 0.409 241 Q N 0.578 120.014 119.800 -0.607 0.000 2.397 241 Q HA 0.737 5.077 4.340 -0.000 0.000 0.275 241 Q C -1.827 173.621 176.000 -0.920 0.000 1.090 241 Q CA -0.553 54.908 55.803 -0.569 0.000 0.809 241 Q CB 3.017 31.628 28.738 -0.212 0.000 1.362 241 Q HN 0.263 nan 8.270 nan 0.000 0.431 242 F N -0.245 119.353 119.950 -0.586 0.000 2.578 242 F HA 0.737 5.264 4.527 -0.000 0.000 0.311 242 F C 0.010 175.617 175.800 -0.321 0.000 1.094 242 F CA -0.733 56.925 58.000 -0.570 0.000 0.923 242 F CB 2.727 41.074 39.000 -1.089 0.000 1.230 242 F HN 0.423 nan 8.300 nan 0.000 0.450 243 T N 0.572 115.124 114.554 -0.003 0.000 2.900 243 T HA 0.731 5.081 4.350 -0.000 0.000 0.303 243 T C -0.745 173.997 174.700 0.070 0.000 1.142 243 T CA -0.358 61.759 62.100 0.029 0.000 1.007 243 T CB 1.565 70.480 68.868 0.077 0.000 1.156 243 T HN 0.889 nan 8.240 nan 0.000 0.490 244 T N 0.482 114.969 114.554 -0.112 0.000 2.831 244 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 244 T C 1.096 175.137 174.700 -1.097 0.000 1.070 244 T CA -0.895 60.992 62.100 -0.356 0.000 1.010 244 T CB 1.543 70.318 68.868 -0.154 0.000 1.264 244 T HN 0.458 nan 8.240 nan 0.000 0.532 245 R N 0.067 119.617 120.500 -1.583 0.000 2.096 245 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 245 R C 0.619 175.920 176.300 -1.665 0.000 1.127 245 R CA 1.710 56.514 56.100 -2.160 0.000 0.968 245 R CB -0.855 28.351 30.300 -1.823 0.000 0.861 245 R HN 0.838 nan 8.270 nan 0.000 0.440 246 H N -1.557 116.668 119.070 -1.409 0.000 2.524 246 H HA 0.253 4.809 4.556 -0.000 0.000 0.299 246 H C 0.882 174.965 175.328 -2.076 0.000 1.074 246 H CA 0.485 55.239 56.048 -2.158 0.000 1.115 246 H CB 0.648 29.484 29.762 -1.544 0.000 1.522 246 H HN 0.545 nan 8.280 nan 0.000 0.543 247 G N 0.284 108.361 108.800 -1.205 0.000 2.199 247 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 247 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 247 G C 0.013 174.768 174.900 -0.241 0.000 0.982 247 G CA -0.186 44.597 45.100 -0.529 0.000 0.632 247 G HN 0.466 nan 8.290 nan 0.000 0.529 248 H N 1.010 119.922 119.070 -0.264 0.000 2.815 248 H HA 0.534 5.090 4.556 -0.000 0.000 0.350 248 H C 0.808 175.861 175.328 -0.458 0.000 1.080 248 H CA 0.808 56.585 56.048 -0.453 0.000 1.433 248 H CB 1.133 30.255 29.762 -1.067 0.000 1.432 248 H HN 0.871 nan 8.280 nan 0.000 0.592 249 G N 1.203 109.889 108.800 -0.190 0.000 2.646 249 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 249 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 249 G C -1.818 173.234 174.900 0.254 0.000 1.445 249 G CA -0.895 44.221 45.100 0.026 0.000 0.814 249 G HN 0.538 nan 8.290 nan 0.000 0.495 250 F N -1.474 118.479 119.950 0.005 0.000 2.741 250 F HA 0.831 5.358 4.527 -0.000 0.000 0.311 250 F C -0.176 175.679 175.800 0.093 0.000 1.149 250 F CA -1.052 56.970 58.000 0.036 0.000 0.930 250 F CB 1.072 40.070 39.000 -0.004 0.000 1.312 250 F HN 0.929 nan 8.300 nan 0.000 0.450 251 G N 0.664 109.560 108.800 0.160 0.000 2.417 251 G HA2 0.657 4.617 3.960 -0.000 0.000 0.334 251 G HA3 0.657 4.617 3.960 -0.000 0.000 0.334 251 G C -2.025 173.009 174.900 0.224 0.000 1.150 251 G CA -1.196 43.972 45.100 0.113 0.000 0.923 251 G HN 0.802 nan 8.290 nan 0.000 0.485 252 V N 1.749 121.765 119.914 0.170 0.000 2.638 252 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 252 V C -0.382 175.811 176.094 0.165 0.000 1.052 252 V CA -0.594 61.834 62.300 0.212 0.000 0.885 252 V CB 1.716 33.633 31.823 0.156 0.000 0.999 252 V HN 0.655 nan 8.190 nan 0.000 0.424 253 I N 3.242 123.862 120.570 0.083 0.000 2.336 253 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 253 I C -0.078 176.093 176.117 0.090 0.000 0.991 253 I CA -0.459 60.769 61.300 -0.120 0.000 1.227 253 I CB 1.218 38.993 38.000 -0.375 0.000 1.366 253 I HN 0.523 nan 8.210 nan 0.000 0.466 254 D N 6.459 126.929 120.400 0.117 0.000 2.414 254 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 254 D C 0.479 176.852 176.300 0.122 0.000 1.129 254 D CA 0.474 54.566 54.000 0.154 0.000 0.885 254 D CB 0.528 41.426 40.800 0.163 0.000 1.198 254 D HN 0.519 nan 8.370 nan 0.000 0.437 255 N N 1.039 119.820 118.700 0.135 0.000 2.721 255 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 255 N C -0.097 175.452 175.510 0.065 0.000 1.072 255 N CA 0.877 53.982 53.050 0.093 0.000 0.710 255 N CB -0.733 37.801 38.487 0.077 0.000 0.993 255 N HN 0.513 nan 8.380 nan 0.000 0.547 256 A N -1.426 121.449 122.820 0.091 0.000 2.603 256 A HA 0.627 4.947 4.320 -0.000 0.000 0.277 256 A C 1.827 179.480 177.584 0.114 0.000 1.158 256 A CA 0.820 52.900 52.037 0.072 0.000 0.962 256 A CB 0.278 19.306 19.000 0.046 0.000 1.189 256 A HN 0.382 nan 8.150 nan 0.000 0.552 257 A N 0.539 123.411 122.820 0.087 0.000 1.896 257 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 257 A C 2.034 179.639 177.584 0.035 0.000 1.206 257 A CA 2.167 54.225 52.037 0.034 0.000 0.647 257 A CB -0.651 18.223 19.000 -0.209 0.000 0.828 257 A HN 1.354 nan 8.150 nan 0.000 0.455 258 A N -0.874 121.889 122.820 -0.095 0.000 2.415 258 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 258 A C 1.780 179.362 177.584 -0.003 0.000 1.299 258 A CA 0.889 52.871 52.037 -0.091 0.000 0.899 258 A CB -0.866 18.038 19.000 -0.161 0.000 0.997 258 A HN 0.743 nan 8.150 nan 0.000 0.506 259 G N -0.251 108.564 108.800 0.026 0.000 2.498 259 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 259 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 259 G C 1.140 176.079 174.900 0.064 0.000 1.119 259 G CA 0.776 45.894 45.100 0.029 0.000 0.766 259 G HN 0.489 nan 8.290 nan 0.000 0.552 260 L N -0.355 120.936 121.223 0.114 0.000 2.640 260 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 260 L C 0.413 177.477 176.870 0.324 0.000 1.123 260 L CA -0.224 54.731 54.840 0.193 0.000 0.900 260 L CB 0.050 42.250 42.059 0.235 0.000 1.146 260 L HN 0.235 nan 8.230 nan 0.000 0.484 261 H N 0.083 119.233 119.070 0.133 0.000 2.562 261 H HA 0.215 4.770 4.556 -0.000 0.000 0.314 261 H C 0.854 176.238 175.328 0.093 0.000 1.079 261 H CA -0.496 55.627 56.048 0.125 0.000 1.349 261 H CB 2.250 32.119 29.762 0.179 0.000 1.432 261 H HN 0.070 nan 8.280 nan 0.000 0.479 262 I N 1.925 122.589 120.570 0.157 0.000 2.339 262 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 262 I C 0.445 176.619 176.117 0.095 0.000 1.096 262 I CA 0.924 62.285 61.300 0.101 0.000 1.408 262 I CB 0.046 38.081 38.000 0.058 0.000 1.092 262 I HN 0.354 nan 8.210 nan 0.000 0.423 263 K N 2.491 122.939 120.400 0.080 0.000 2.263 263 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 263 K C 0.052 176.735 176.600 0.137 0.000 1.089 263 K CA -0.146 56.189 56.287 0.080 0.000 0.907 263 K CB 0.600 33.125 32.500 0.041 0.000 1.148 263 K HN 0.299 nan 8.250 nan 0.000 0.470 264 R N 1.263 121.862 120.500 0.164 0.000 2.582 264 R HA 0.138 4.478 4.340 -0.000 0.000 0.453 264 R C 0.203 176.615 176.300 0.188 0.000 0.969 264 R CA -0.437 55.809 56.100 0.244 0.000 1.113 264 R CB 0.158 30.621 30.300 0.271 0.000 1.507 264 R HN 0.232 nan 8.270 nan 0.000 0.587 265 E N 1.475 121.759 120.200 0.141 0.000 2.028 265 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 265 E C 1.944 178.630 176.600 0.143 0.000 0.988 265 E CA 2.039 58.507 56.400 0.114 0.000 0.799 265 E CB -0.394 29.357 29.700 0.085 0.000 0.755 265 E HN 0.515 nan 8.360 nan 0.000 0.447 266 G N 0.489 109.387 108.800 0.164 0.000 2.418 266 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 266 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 266 G C 1.519 176.606 174.900 0.313 0.000 1.158 266 G CA 0.701 45.919 45.100 0.197 0.000 0.771 266 G HN 0.381 nan 8.290 nan 0.000 0.545 267 W N 2.041 123.390 121.300 0.081 0.000 2.379 267 W HA -0.216 4.444 4.660 -0.000 0.000 0.307 267 W C 2.809 179.393 176.519 0.108 0.000 1.200 267 W CA 2.087 59.477 57.345 0.074 0.000 1.297 267 W CB -0.102 29.387 29.460 0.049 0.000 1.140 267 W HN 0.343 nan 8.180 nan 0.000 0.507 268 T N -0.985 113.591 114.554 0.037 0.000 2.746 268 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 268 T C 1.783 176.467 174.700 -0.026 0.000 1.039 268 T CA 1.647 63.672 62.100 -0.125 0.000 1.142 268 T CB -0.673 68.161 68.868 -0.056 0.000 0.866 268 T HN 0.162 nan 8.240 nan 0.000 0.444 269 K N -0.045 120.402 120.400 0.078 0.000 2.063 269 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 269 K C 2.047 178.723 176.600 0.127 0.000 1.048 269 K CA 1.415 57.758 56.287 0.093 0.000 0.928 269 K CB -0.425 32.145 32.500 0.118 0.000 0.713 269 K HN 0.410 nan 8.250 nan 0.000 0.442 270 F N 1.457 121.449 119.950 0.070 0.000 2.134 270 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 270 F C 1.648 177.490 175.800 0.070 0.000 1.097 270 F CA 1.298 59.369 58.000 0.118 0.000 1.264 270 F CB -0.081 39.073 39.000 0.256 0.000 1.001 270 F HN -0.031 nan 8.300 nan 0.000 0.479 271 L N 0.128 121.380 121.223 0.049 0.000 1.994 271 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 271 L C 2.415 179.278 176.870 -0.012 0.000 1.071 271 L CA 1.888 56.679 54.840 -0.082 0.000 0.745 271 L CB -0.865 40.972 42.059 -0.370 0.000 0.892 271 L HN 0.153 nan 8.230 nan 0.000 0.431 272 E N 0.025 120.204 120.200 -0.034 0.000 2.085 272 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 272 E C 1.750 178.336 176.600 -0.023 0.000 0.994 272 E CA 1.555 57.949 56.400 -0.011 0.000 0.801 272 E CB -0.128 29.568 29.700 -0.007 0.000 0.743 272 E HN 0.444 nan 8.360 nan 0.000 0.453 273 D N -0.615 119.750 120.400 -0.058 0.000 2.219 273 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 273 D C 1.962 178.179 176.300 -0.139 0.000 0.970 273 D CA 1.691 55.638 54.000 -0.089 0.000 0.851 273 D CB -0.097 40.644 40.800 -0.098 0.000 0.943 273 D HN 0.310 nan 8.370 nan 0.000 0.488 274 T N -2.319 112.124 114.554 -0.185 0.000 2.990 274 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 274 T C 1.731 176.363 174.700 -0.113 0.000 1.041 274 T CA -0.307 61.673 62.100 -0.200 0.000 1.010 274 T CB 0.118 68.765 68.868 -0.368 0.000 1.003 274 T HN 0.170 nan 8.240 nan 0.000 0.499 275 R N 1.660 122.174 120.500 0.023 0.000 2.127 275 R HA 0.060 4.400 4.340 -0.000 0.000 0.238 275 R C 2.451 178.725 176.300 -0.043 0.000 1.134 275 R CA 1.599 57.724 56.100 0.041 0.000 0.975 275 R CB -1.356 29.037 30.300 0.154 0.000 0.865 275 R HN 0.373 nan 8.270 nan 0.000 0.447 276 G N 1.508 110.282 108.800 -0.043 0.000 2.433 276 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.216 276 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.216 276 G C 1.379 176.235 174.900 -0.073 0.000 1.186 276 G CA 0.908 45.982 45.100 -0.043 0.000 0.779 276 G HN 0.452 nan 8.290 nan 0.000 0.543 277 E N 0.192 120.331 120.200 -0.102 0.000 2.110 277 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 277 E C 2.545 179.057 176.600 -0.148 0.000 0.988 277 E CA 0.966 57.294 56.400 -0.121 0.000 0.804 277 E CB -0.350 29.279 29.700 -0.120 0.000 0.745 277 E HN 0.207 nan 8.360 nan 0.000 0.458 278 V N 0.947 120.754 119.914 -0.179 0.000 2.343 278 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 278 V C 2.624 178.704 176.094 -0.022 0.000 1.051 278 V CA 2.025 64.251 62.300 -0.124 0.000 1.036 278 V CB -0.607 30.963 31.823 -0.422 0.000 0.654 278 V HN 0.307 nan 8.190 nan 0.000 0.451 279 R N 0.129 120.608 120.500 -0.035 0.000 2.091 279 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 279 R C 2.552 178.831 176.300 -0.035 0.000 1.136 279 R CA 1.745 57.845 56.100 -0.000 0.000 0.959 279 R CB -0.185 30.120 30.300 0.007 0.000 0.856 279 R HN 0.462 nan 8.270 nan 0.000 0.437 280 R N 0.145 120.599 120.500 -0.078 0.000 2.075 280 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 280 R C 2.389 178.587 176.300 -0.170 0.000 1.126 280 R CA 1.576 57.614 56.100 -0.102 0.000 0.963 280 R CB -0.097 30.139 30.300 -0.106 0.000 0.858 280 R HN 0.214 nan 8.270 nan 0.000 0.435 281 K N -0.645 119.582 120.400 -0.288 0.000 2.044 281 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 281 K C 1.297 177.535 176.600 -0.603 0.000 1.049 281 K CA 1.165 57.109 56.287 -0.572 0.000 0.945 281 K CB 0.148 32.046 32.500 -1.004 0.000 0.724 281 K HN 0.070 nan 8.250 nan 0.000 0.440 282 F N -0.323 119.566 119.950 -0.101 0.000 2.706 282 F HA 0.303 4.830 4.527 -0.000 0.000 0.308 282 F C 0.806 176.557 175.800 -0.080 0.000 1.095 282 F CA 0.105 58.032 58.000 -0.123 0.000 1.244 282 F CB 0.934 39.832 39.000 -0.170 0.000 1.063 282 F HN 0.103 nan 8.300 nan 0.000 0.582 283 G N 1.391 110.239 108.800 0.080 0.000 2.746 283 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 283 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 283 G C -1.995 172.958 174.900 0.089 0.000 1.350 283 G CA -0.536 44.602 45.100 0.064 0.000 0.837 283 G HN -0.041 nan 8.290 nan 0.000 0.564 284 P HA -0.071 nan 4.420 nan 0.000 0.216 284 P C 1.291 178.673 177.300 0.137 0.000 1.150 284 P CA 1.890 65.047 63.100 0.095 0.000 0.837 284 P CB 0.069 31.813 31.700 0.073 0.000 0.786 285 E N -0.320 119.954 120.200 0.123 0.000 2.150 285 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 285 E C 2.254 179.055 176.600 0.335 0.000 0.985 285 E CA 1.004 57.507 56.400 0.171 0.000 0.814 285 E CB -0.414 29.243 29.700 -0.071 0.000 0.752 285 E HN 0.257 nan 8.360 nan 0.000 0.466 286 R N -0.122 120.518 120.500 0.234 0.000 2.237 286 R HA 0.069 4.409 4.340 -0.000 0.000 0.195 286 R C 2.022 178.447 176.300 0.209 0.000 0.956 286 R CA 0.392 56.606 56.100 0.190 0.000 1.029 286 R CB 0.149 30.441 30.300 -0.015 0.000 0.972 286 R HN 0.188 nan 8.270 nan 0.000 0.493 287 E N 1.523 121.842 120.200 0.199 0.000 2.110 287 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 287 E C 1.989 178.758 176.600 0.282 0.000 0.988 287 E CA 1.058 57.591 56.400 0.222 0.000 0.804 287 E CB 0.096 29.889 29.700 0.156 0.000 0.745 287 E HN 0.134 nan 8.360 nan 0.000 0.458 288 R N 0.371 121.028 120.500 0.263 0.000 2.096 288 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 288 R C 2.453 178.946 176.300 0.322 0.000 1.139 288 R CA 1.705 57.970 56.100 0.275 0.000 0.952 288 R CB -0.275 30.200 30.300 0.292 0.000 0.854 288 R HN 0.264 nan 8.270 nan 0.000 0.436 289 L N -0.849 120.583 121.223 0.348 0.000 2.056 289 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 289 L C 2.401 179.629 176.870 0.596 0.000 1.078 289 L CA 1.097 56.191 54.840 0.423 0.000 0.749 289 L CB -0.697 41.547 42.059 0.308 0.000 0.901 289 L HN 0.252 nan 8.230 nan 0.000 0.433 290 Y N 0.997 121.478 120.300 0.302 0.000 2.256 290 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 290 Y C 2.123 178.229 175.900 0.343 0.000 1.155 290 Y CA 1.458 59.696 58.100 0.231 0.000 1.203 290 Y CB -0.075 38.473 38.460 0.147 0.000 0.980 290 Y HN 0.064 nan 8.280 nan 0.000 0.530 291 L N -0.728 120.676 121.223 0.302 0.000 2.567 291 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 291 L C 1.380 178.378 176.870 0.213 0.000 1.119 291 L CA 0.047 54.983 54.840 0.160 0.000 0.871 291 L CB -0.514 41.638 42.059 0.154 0.000 1.036 291 L HN 0.145 nan 8.230 nan 0.000 0.459 292 G N -1.669 107.361 108.800 0.383 0.000 2.504 292 G HA2 0.108 4.068 3.960 -0.000 0.000 0.288 292 G HA3 0.108 4.068 3.960 -0.000 0.000 0.288 292 G C -0.959 174.269 174.900 0.547 0.000 1.182 292 G CA -0.310 45.044 45.100 0.423 0.000 0.894 292 G HN 0.063 nan 8.290 nan 0.000 0.521 293 H N 0.495 119.778 119.070 0.356 0.000 2.668 293 H HA 0.210 4.766 4.556 -0.000 0.000 0.303 293 H C -0.940 174.726 175.328 0.564 0.000 1.074 293 H CA -0.289 55.979 56.048 0.367 0.000 1.406 293 H CB 0.584 30.438 29.762 0.153 0.000 1.442 293 H HN 0.334 nan 8.280 nan 0.000 0.482 294 W N 4.403 125.718 121.300 0.025 0.000 2.496 294 W HA 0.241 4.901 4.660 -0.000 0.000 0.327 294 W C 0.215 176.785 176.519 0.084 0.000 1.086 294 W CA -1.073 56.388 57.345 0.193 0.000 1.222 294 W CB 0.583 30.146 29.460 0.173 0.000 1.304 294 W HN 0.532 nan 8.180 nan 0.000 0.547 295 N N 2.084 121.049 118.700 0.442 0.000 2.443 295 N HA 0.477 5.217 4.740 -0.000 0.000 0.269 295 N C -1.395 174.279 175.510 0.274 0.000 0.985 295 N CA -0.285 52.952 53.050 0.312 0.000 0.921 295 N CB 1.771 40.422 38.487 0.275 0.000 1.195 295 N HN 0.385 nan 8.380 nan 0.000 0.492 296 C N 1.609 120.953 119.300 0.072 0.000 2.626 296 C HA 0.741 5.201 4.460 -0.000 0.000 0.310 296 C C -0.686 174.261 174.990 -0.072 0.000 1.191 296 C CA -0.031 58.940 59.018 -0.078 0.000 1.517 296 C CB 1.267 28.605 27.740 -0.670 0.000 2.102 296 C HN 0.796 nan 8.230 nan 0.000 0.479 297 S N 4.029 119.773 115.700 0.073 0.000 2.521 297 S HA 0.627 5.097 4.470 -0.000 0.000 0.295 297 S C -0.883 173.843 174.600 0.211 0.000 1.098 297 S CA -0.341 57.955 58.200 0.160 0.000 0.999 297 S CB 1.220 64.554 63.200 0.222 0.000 1.034 297 S HN 0.670 nan 8.310 nan 0.000 0.483 298 I N 3.121 123.874 120.570 0.305 0.000 2.304 298 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 298 I C -0.216 176.251 176.117 0.583 0.000 1.018 298 I CA -0.513 61.035 61.300 0.413 0.000 1.260 298 I CB 0.456 38.723 38.000 0.445 0.000 1.390 298 I HN 0.571 nan 8.210 nan 0.000 0.475 299 F N 10.296 130.644 119.950 0.662 0.000 2.608 299 F HA 0.089 4.616 4.527 -0.000 0.000 0.380 299 F C -1.383 174.788 175.800 0.618 0.000 1.083 299 F CA -0.948 57.383 58.000 0.550 0.000 1.266 299 F CB 0.721 39.894 39.000 0.288 0.000 1.076 299 F HN 0.382 nan 8.300 nan 0.000 0.574 300 P HA -0.067 nan 4.420 nan 0.000 0.216 300 P C -0.176 177.203 177.300 0.132 0.000 1.151 300 P CA 1.125 63.830 63.100 -0.658 0.000 0.863 300 P CB 0.183 31.307 31.700 -0.960 0.000 0.790 301 N N -1.155 117.673 118.700 0.214 0.000 2.451 301 N HA 0.078 4.817 4.740 -0.000 0.000 0.271 301 N C -1.051 174.607 175.510 0.247 0.000 1.410 301 N CA -0.448 52.848 53.050 0.409 0.000 0.884 301 N CB -0.886 37.786 38.487 0.309 0.000 1.332 301 N HN 0.003 nan 8.380 nan 0.000 0.498 302 C N 0.339 119.747 119.300 0.181 0.000 2.456 302 C HA 0.860 5.319 4.460 -0.000 0.000 0.325 302 C C -0.377 174.594 174.990 -0.032 0.000 1.217 302 C CA 0.140 59.112 59.018 -0.078 0.000 1.687 302 C CB 0.765 28.494 27.740 -0.018 0.000 2.270 302 C HN 0.438 nan 8.230 nan 0.000 0.499 303 S N 2.781 118.291 115.700 -0.317 0.000 2.595 303 S HA 0.938 5.408 4.470 -0.000 0.000 0.281 303 S C -1.159 173.302 174.600 -0.232 0.000 1.117 303 S CA -0.384 57.710 58.200 -0.177 0.000 0.873 303 S CB 1.580 64.715 63.200 -0.107 0.000 1.108 303 S HN 0.924 nan 8.310 nan 0.000 0.477 304 F N -0.639 119.280 119.950 -0.053 0.000 2.668 304 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 304 F C -2.154 173.789 175.800 0.238 0.000 1.117 304 F CA -1.357 56.667 58.000 0.041 0.000 0.951 304 F CB 0.836 39.916 39.000 0.134 0.000 1.323 304 F HN 0.336 nan 8.300 nan 0.000 0.451 305 L N 3.296 124.739 121.223 0.367 0.000 2.294 305 L HA 0.359 4.699 4.340 -0.000 0.000 0.283 305 L C -1.188 175.805 176.870 0.206 0.000 1.015 305 L CA -0.938 54.020 54.840 0.196 0.000 0.831 305 L CB 1.258 43.350 42.059 0.056 0.000 1.217 305 L HN 0.744 nan 8.230 nan 0.000 0.420 306 Y N 3.246 123.587 120.300 0.068 0.000 2.393 306 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 306 Y C 0.932 176.699 175.900 -0.223 0.000 1.029 306 Y CA 1.099 59.135 58.100 -0.107 0.000 1.239 306 Y CB 1.086 39.237 38.460 -0.515 0.000 1.170 306 Y HN 0.788 nan 8.280 nan 0.000 0.515 307 G N 3.244 111.666 108.800 -0.630 0.000 3.178 307 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.200 307 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.200 307 G C 1.046 175.917 174.900 -0.049 0.000 1.831 307 G CA 0.127 45.083 45.100 -0.239 0.000 1.470 307 G HN 0.553 nan 8.290 nan 0.000 0.591 308 T N 1.566 116.166 114.554 0.077 0.000 2.833 308 T HA 0.044 4.393 4.350 -0.000 0.000 0.269 308 T C 1.231 176.057 174.700 0.210 0.000 1.054 308 T CA 1.756 64.007 62.100 0.252 0.000 1.135 308 T CB -0.328 68.784 68.868 0.407 0.000 0.869 308 T HN 0.892 nan 8.240 nan 0.000 0.466 309 N N 0.479 119.209 118.700 0.050 0.000 2.862 309 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 309 N C -0.231 175.338 175.510 0.098 0.000 1.116 309 N CA 0.845 53.895 53.050 0.001 0.000 0.727 309 N CB -1.845 36.520 38.487 -0.204 0.000 1.083 309 N HN 0.448 nan 8.380 nan 0.000 0.555 310 T N -0.441 114.207 114.554 0.157 0.000 2.922 310 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 310 T C -0.901 173.970 174.700 0.285 0.000 1.005 310 T CA -0.331 61.888 62.100 0.197 0.000 1.061 310 T CB 0.554 69.536 68.868 0.189 0.000 1.007 310 T HN 0.176 nan 8.240 nan 0.000 0.502 311 F N 3.106 123.112 119.950 0.094 0.000 2.573 311 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 311 F C -0.853 174.954 175.800 0.011 0.000 1.148 311 F CA -0.759 57.305 58.000 0.107 0.000 0.940 311 F CB 1.402 40.477 39.000 0.125 0.000 1.214 311 F HN 0.484 nan 8.300 nan 0.000 0.448 312 K N 6.521 126.646 120.400 -0.458 0.000 2.422 312 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 312 K C -1.663 174.399 176.600 -0.897 0.000 0.933 312 K CA -0.828 55.048 56.287 -0.685 0.000 0.798 312 K CB 2.737 34.519 32.500 -1.197 0.000 1.238 312 K HN 0.509 nan 8.250 nan 0.000 0.428 313 I N 1.324 121.472 120.570 -0.704 0.000 2.465 313 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 313 I C -1.223 174.426 176.117 -0.780 0.000 1.014 313 I CA -0.404 60.461 61.300 -0.724 0.000 1.093 313 I CB 1.207 38.899 38.000 -0.512 0.000 1.267 313 I HN 0.490 nan 8.210 nan 0.000 0.431 314 W N 5.097 126.231 121.300 -0.276 0.000 2.289 314 W HA 0.404 5.064 4.660 -0.000 0.000 0.342 314 W C -0.068 176.334 176.519 -0.196 0.000 0.958 314 W CA -0.593 56.675 57.345 -0.128 0.000 1.492 314 W CB 0.089 29.596 29.460 0.078 0.000 1.336 314 W HN 0.336 nan 8.180 nan 0.000 0.371 315 H N 4.107 123.203 119.070 0.043 0.000 2.723 315 H HA 0.160 4.716 4.556 -0.000 0.000 0.294 315 H C -1.932 173.307 175.328 -0.149 0.000 1.079 315 H CA -2.077 53.866 56.048 -0.175 0.000 1.411 315 H CB 0.535 30.065 29.762 -0.387 0.000 1.439 315 H HN 0.065 nan 8.280 nan 0.000 0.474 316 P HA 0.134 nan 4.420 nan 0.000 0.271 316 P C -0.197 177.053 177.300 -0.083 0.000 1.218 316 P CA -0.298 62.774 63.100 -0.047 0.000 0.780 316 P CB 1.107 32.719 31.700 -0.148 0.000 0.901 317 R N 1.967 122.437 120.500 -0.051 0.000 2.681 317 R HA 0.531 4.871 4.340 -0.000 0.000 0.277 317 R C 0.371 176.550 176.300 -0.201 0.000 1.563 317 R CA -0.316 55.723 56.100 -0.101 0.000 1.673 317 R CB 0.531 30.786 30.300 -0.076 0.000 1.258 317 R HN 0.885 nan 8.270 nan 0.000 0.650 318 G N 2.224 110.798 108.800 -0.377 0.000 2.796 318 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.571 318 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.571 318 G C -2.085 172.121 174.900 -1.158 0.000 1.370 318 G CA -0.871 43.648 45.100 -0.969 0.000 0.856 318 G HN 0.236 nan 8.290 nan 0.000 0.538 319 P HA 0.054 nan 4.420 nan 0.000 0.241 319 P C 0.615 177.715 177.300 -0.333 0.000 1.191 319 P CA 1.456 64.138 63.100 -0.696 0.000 0.771 319 P CB -0.150 31.166 31.700 -0.641 0.000 0.929 320 H N -1.918 116.966 119.070 -0.310 0.000 2.662 320 H HA 0.425 4.981 4.556 -0.000 0.000 0.268 320 H C 0.197 175.529 175.328 0.007 0.000 1.152 320 H CA -0.420 55.498 56.048 -0.216 0.000 1.072 320 H CB 1.007 30.517 29.762 -0.419 0.000 1.660 320 H HN 0.127 nan 8.280 nan 0.000 0.584 321 E N 1.794 122.030 120.200 0.060 0.000 2.390 321 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 321 E C -1.354 175.296 176.600 0.082 0.000 0.939 321 E CA -0.973 55.484 56.400 0.094 0.000 0.769 321 E CB 2.524 32.264 29.700 0.068 0.000 1.251 321 E HN 0.296 nan 8.360 nan 0.000 0.450 322 I N -1.120 119.524 120.570 0.123 0.000 3.074 322 I HA 0.605 4.775 4.170 -0.000 0.000 0.310 322 I C -1.023 175.189 176.117 0.157 0.000 1.153 322 I CA -0.876 60.516 61.300 0.152 0.000 0.993 322 I CB 2.216 40.362 38.000 0.243 0.000 1.237 322 I HN 0.467 nan 8.210 nan 0.000 0.443 323 E N 3.011 123.311 120.200 0.166 0.000 2.129 323 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 323 E C -1.603 175.206 176.600 0.347 0.000 0.900 323 E CA -0.763 55.788 56.400 0.253 0.000 0.755 323 E CB 1.951 31.793 29.700 0.238 0.000 1.117 323 E HN 0.576 nan 8.360 nan 0.000 0.410 324 V N 5.054 125.186 119.914 0.363 0.000 2.383 324 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 324 V C -0.648 175.687 176.094 0.401 0.000 1.036 324 V CA -0.643 61.842 62.300 0.309 0.000 0.889 324 V CB 0.115 32.126 31.823 0.313 0.000 0.985 324 V HN 0.623 nan 8.190 nan 0.000 0.459 325 W N 2.624 123.887 121.300 -0.061 0.000 2.391 325 W HA 0.601 5.261 4.660 -0.000 0.000 0.311 325 W C 0.316 176.731 176.519 -0.173 0.000 1.087 325 W CA -0.884 56.410 57.345 -0.084 0.000 1.209 325 W CB 1.261 30.741 29.460 0.034 0.000 1.273 325 W HN 0.388 nan 8.180 nan 0.000 0.482 326 T N 4.374 118.912 114.554 -0.027 0.000 2.791 326 T HA 0.457 4.806 4.350 -0.000 0.000 0.288 326 T C -0.849 173.789 174.700 -0.103 0.000 0.999 326 T CA -0.334 61.757 62.100 -0.015 0.000 0.952 326 T CB 0.480 69.361 68.868 0.022 0.000 0.938 326 T HN 0.072 nan 8.240 nan 0.000 0.444 327 Y N 0.768 121.155 120.300 0.146 0.000 2.631 327 Y HA 0.578 5.128 4.550 -0.000 0.000 0.328 327 Y C 1.097 177.029 175.900 0.055 0.000 1.118 327 Y CA -1.008 57.135 58.100 0.070 0.000 1.206 327 Y CB 1.405 39.885 38.460 0.033 0.000 1.337 327 Y HN 0.402 nan 8.280 nan 0.000 0.515 328 T N 2.490 117.131 114.554 0.145 0.000 2.859 328 T HA 0.464 4.813 4.350 -0.000 0.000 0.281 328 T C -0.930 173.717 174.700 -0.087 0.000 1.005 328 T CA -0.542 61.575 62.100 0.030 0.000 1.025 328 T CB 0.900 69.741 68.868 -0.045 0.000 0.977 328 T HN 0.453 nan 8.240 nan 0.000 0.458 329 I N 4.226 124.739 120.570 -0.095 0.000 2.377 329 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 329 I C -0.745 175.215 176.117 -0.263 0.000 0.987 329 I CA -0.750 60.430 61.300 -0.200 0.000 1.185 329 I CB 0.577 38.531 38.000 -0.078 0.000 1.341 329 I HN 0.492 nan 8.210 nan 0.000 0.455 330 V N 4.458 124.179 119.914 -0.322 0.000 3.007 330 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 330 V C -2.853 173.047 176.094 -0.324 0.000 1.120 330 V CA -2.323 59.745 62.300 -0.386 0.000 0.980 330 V CB 1.421 33.025 31.823 -0.366 0.000 1.033 330 V HN 0.552 nan 8.190 nan 0.000 0.429 331 P HA 0.387 nan 4.420 nan 0.000 0.271 331 P C 0.439 177.606 177.300 -0.221 0.000 1.216 331 P CA -0.158 62.805 63.100 -0.228 0.000 0.771 331 P CB 0.633 32.071 31.700 -0.438 0.000 0.864 332 R N 1.712 122.148 120.500 -0.108 0.000 2.105 332 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 332 R C 0.621 176.899 176.300 -0.036 0.000 1.135 332 R CA 1.452 57.497 56.100 -0.092 0.000 0.967 332 R CB -0.360 29.911 30.300 -0.049 0.000 0.861 332 R HN 0.509 nan 8.270 nan 0.000 0.442 333 D N 0.197 120.633 120.400 0.061 0.000 2.340 333 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 333 D C 0.175 176.578 176.300 0.172 0.000 1.039 333 D CA 0.198 54.306 54.000 0.179 0.000 0.866 333 D CB 0.118 41.134 40.800 0.360 0.000 0.913 333 D HN 0.182 nan 8.370 nan 0.000 0.523 334 A N 0.764 123.510 122.820 -0.124 0.000 2.425 334 A HA 0.106 4.426 4.320 -0.000 0.000 0.242 334 A C 0.310 177.873 177.584 -0.035 0.000 1.077 334 A CA -0.295 51.637 52.037 -0.174 0.000 0.781 334 A CB 0.381 19.121 19.000 -0.433 0.000 1.020 334 A HN -0.082 nan 8.150 nan 0.000 0.494 335 D N 1.820 122.234 120.400 0.024 0.000 2.382 335 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 335 D C -1.450 174.835 176.300 -0.025 0.000 1.146 335 D CA -1.188 52.824 54.000 0.020 0.000 0.897 335 D CB 0.244 41.071 40.800 0.045 0.000 1.197 335 D HN 0.198 nan 8.370 nan 0.000 0.432 336 P HA -0.168 nan 4.420 nan 0.000 0.216 336 P C 0.965 178.240 177.300 -0.042 0.000 1.153 336 P CA 1.729 64.803 63.100 -0.043 0.000 0.858 336 P CB 0.151 31.832 31.700 -0.032 0.000 0.789 337 A N -1.090 121.718 122.820 -0.020 0.000 1.933 337 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 337 A C 2.223 179.796 177.584 -0.018 0.000 1.175 337 A CA 2.256 54.284 52.037 -0.015 0.000 0.628 337 A CB -1.805 17.197 19.000 0.003 0.000 0.814 337 A HN 0.167 nan 8.150 nan 0.000 0.444 338 T N -0.005 114.542 114.554 -0.012 0.000 2.737 338 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 338 T C 1.932 176.578 174.700 -0.090 0.000 1.038 338 T CA 1.606 63.697 62.100 -0.015 0.000 1.144 338 T CB -0.190 68.690 68.868 0.020 0.000 0.866 338 T HN 0.520 nan 8.240 nan 0.000 0.434 339 K N 1.016 121.342 120.400 -0.123 0.000 2.063 339 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 339 K C 2.719 179.233 176.600 -0.143 0.000 1.048 339 K CA 1.465 57.649 56.287 -0.171 0.000 0.928 339 K CB -0.190 32.214 32.500 -0.160 0.000 0.713 339 K HN 0.158 nan 8.250 nan 0.000 0.442 340 S N 0.767 116.407 115.700 -0.101 0.000 2.387 340 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 340 S C 1.795 176.342 174.600 -0.087 0.000 1.026 340 S CA 1.047 59.195 58.200 -0.086 0.000 0.972 340 S CB -0.085 63.078 63.200 -0.062 0.000 0.814 340 S HN 0.212 nan 8.310 nan 0.000 0.477 341 M N 1.750 121.304 119.600 -0.076 0.000 2.099 341 M HA 0.099 4.579 4.480 -0.000 0.000 0.262 341 M C 1.671 177.894 176.300 -0.129 0.000 1.067 341 M CA 1.419 56.675 55.300 -0.073 0.000 1.124 341 M CB -0.543 32.043 32.600 -0.023 0.000 1.353 341 M HN 0.224 nan 8.290 nan 0.000 0.410 342 I N -0.310 120.170 120.570 -0.149 0.000 2.194 342 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 342 I C 2.557 178.549 176.117 -0.209 0.000 1.093 342 I CA 1.852 63.022 61.300 -0.218 0.000 1.355 342 I CB -0.613 37.174 38.000 -0.354 0.000 1.046 342 I HN 0.517 nan 8.210 nan 0.000 0.413 343 Q N 1.050 120.751 119.800 -0.164 0.000 2.050 343 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 343 Q C 2.406 178.343 176.000 -0.105 0.000 0.980 343 Q CA 1.504 57.236 55.803 -0.119 0.000 0.840 343 Q CB 0.007 28.683 28.738 -0.103 0.000 0.898 343 Q HN 0.408 nan 8.270 nan 0.000 0.424 344 R N -0.044 120.388 120.500 -0.113 0.000 2.091 344 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 344 R C 2.222 178.448 176.300 -0.125 0.000 1.136 344 R CA 1.473 57.515 56.100 -0.097 0.000 0.959 344 R CB -0.099 30.152 30.300 -0.082 0.000 0.856 344 R HN 0.342 nan 8.270 nan 0.000 0.437 345 E N 0.367 120.426 120.200 -0.235 0.000 2.107 345 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 345 E C 1.988 178.471 176.600 -0.194 0.000 0.982 345 E CA 1.111 57.307 56.400 -0.339 0.000 0.809 345 E CB -0.121 29.058 29.700 -0.869 0.000 0.756 345 E HN 0.323 nan 8.360 nan 0.000 0.459 346 A N 1.259 123.997 122.820 -0.137 0.000 1.898 346 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 346 A C 2.290 179.956 177.584 0.137 0.000 1.181 346 A CA 0.961 53.053 52.037 0.092 0.000 0.620 346 A CB -0.556 18.489 19.000 0.075 0.000 0.819 346 A HN 0.144 nan 8.150 nan 0.000 0.442 347 I N -1.292 119.308 120.570 0.049 0.000 2.353 347 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 347 I C 2.654 178.796 176.117 0.041 0.000 1.119 347 I CA 1.298 62.630 61.300 0.054 0.000 1.417 347 I CB -0.265 37.740 38.000 0.008 0.000 1.078 347 I HN 0.327 nan 8.210 nan 0.000 0.421 348 R N 0.714 121.219 120.500 0.008 0.000 2.152 348 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 348 R C 2.280 178.573 176.300 -0.012 0.000 1.117 348 R CA 2.032 58.128 56.100 -0.008 0.000 0.981 348 R CB -0.114 30.171 30.300 -0.024 0.000 0.870 348 R HN 0.493 nan 8.270 nan 0.000 0.451 349 T N -3.204 111.367 114.554 0.029 0.000 2.939 349 T HA 0.041 4.391 4.350 -0.000 0.000 0.254 349 T C 1.227 175.762 174.700 -0.274 0.000 1.041 349 T CA 0.522 62.592 62.100 -0.051 0.000 1.142 349 T CB 0.013 68.986 68.868 0.175 0.000 0.874 349 T HN 0.149 nan 8.240 nan 0.000 0.452 350 F N 1.411 121.422 119.950 0.103 0.000 2.781 350 F HA 0.557 5.084 4.527 -0.000 0.000 0.322 350 F C 1.573 177.456 175.800 0.138 0.000 1.108 350 F CA -1.219 56.876 58.000 0.157 0.000 1.179 350 F CB 0.502 39.638 39.000 0.228 0.000 1.072 350 F HN 0.335 nan 8.300 nan 0.000 0.545 351 G N -0.280 108.629 108.800 0.181 0.000 2.516 351 G HA2 0.178 4.138 3.960 -0.000 0.000 0.276 351 G HA3 0.178 4.138 3.960 -0.000 0.000 0.276 351 G C 1.011 175.967 174.900 0.093 0.000 1.390 351 G CA 0.084 45.256 45.100 0.121 0.000 1.050 351 G HN 0.080 nan 8.290 nan 0.000 0.519 352 T N 0.372 114.964 114.554 0.063 0.000 2.881 352 T HA 0.039 4.389 4.350 -0.000 0.000 0.270 352 T C 1.792 176.518 174.700 0.042 0.000 1.068 352 T CA 1.467 63.603 62.100 0.059 0.000 1.131 352 T CB -0.055 68.834 68.868 0.035 0.000 0.871 352 T HN 0.618 nan 8.240 nan 0.000 0.479 353 A N 1.317 124.152 122.820 0.024 0.000 2.708 353 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 353 A C 1.028 178.609 177.584 -0.006 0.000 1.303 353 A CA -0.464 51.579 52.037 0.010 0.000 0.949 353 A CB -0.330 18.671 19.000 0.001 0.000 1.121 353 A HN 0.390 nan 8.150 nan 0.000 0.542 354 G N -0.368 108.426 108.800 -0.010 0.000 2.441 354 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 354 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 354 G C 1.071 175.905 174.900 -0.109 0.000 1.281 354 G CA 0.523 45.582 45.100 -0.070 0.000 0.854 354 G HN 0.564 nan 8.290 nan 0.000 0.560 355 T N 0.618 115.096 114.554 -0.125 0.000 2.962 355 T HA -0.062 4.287 4.350 -0.000 0.000 0.270 355 T C 1.966 176.568 174.700 -0.163 0.000 1.088 355 T CA 0.897 62.934 62.100 -0.107 0.000 1.127 355 T CB -0.052 68.772 68.868 -0.074 0.000 0.883 355 T HN 0.176 nan 8.240 nan 0.000 0.493 356 L N 0.184 121.185 121.223 -0.369 0.000 2.349 356 L HA 0.396 4.736 4.340 -0.000 0.000 0.200 356 L C 2.681 179.327 176.870 -0.372 0.000 1.064 356 L CA 0.754 55.278 54.840 -0.526 0.000 0.821 356 L CB -0.531 40.901 42.059 -1.046 0.000 1.027 356 L HN 0.099 nan 8.230 nan 0.000 0.476 357 E N -0.005 119.880 120.200 -0.524 0.000 2.160 357 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 357 E C 2.107 178.757 176.600 0.082 0.000 0.991 357 E CA 1.552 57.903 56.400 -0.083 0.000 0.810 357 E CB -0.064 29.674 29.700 0.064 0.000 0.742 357 E HN 0.304 nan 8.360 nan 0.000 0.466 358 S N 0.628 116.342 115.700 0.023 0.000 2.442 358 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 358 S C 1.071 175.721 174.600 0.083 0.000 1.007 358 S CA 1.050 59.284 58.200 0.056 0.000 0.965 358 S CB -0.251 62.963 63.200 0.024 0.000 0.773 358 S HN 0.371 nan 8.310 nan 0.000 0.504 359 D N 1.506 121.979 120.400 0.122 0.000 2.183 359 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 359 D C 1.117 177.490 176.300 0.123 0.000 0.969 359 D CA 0.855 54.929 54.000 0.123 0.000 0.842 359 D CB -0.236 40.671 40.800 0.178 0.000 0.957 359 D HN 0.281 nan 8.370 nan 0.000 0.484 360 D N -0.281 120.237 120.400 0.195 0.000 2.350 360 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 360 D C 2.053 178.423 176.300 0.117 0.000 1.031 360 D CA 0.220 54.324 54.000 0.174 0.000 0.861 360 D CB 0.082 41.048 40.800 0.276 0.000 0.926 360 D HN 0.184 nan 8.370 nan 0.000 0.520 361 G N 0.970 109.837 108.800 0.111 0.000 2.422 361 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 361 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 361 G C 1.463 176.399 174.900 0.061 0.000 1.146 361 G CA 0.524 45.679 45.100 0.092 0.000 0.769 361 G HN 0.308 nan 8.290 nan 0.000 0.547 362 E N 0.509 120.739 120.200 0.051 0.000 2.152 362 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 362 E C 2.212 178.832 176.600 0.033 0.000 0.983 362 E CA 0.637 57.060 56.400 0.039 0.000 0.818 362 E CB -0.048 29.672 29.700 0.033 0.000 0.758 362 E HN 0.252 nan 8.360 nan 0.000 0.467 363 N N 0.367 119.086 118.700 0.031 0.000 2.149 363 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 363 N C 1.626 177.126 175.510 -0.017 0.000 1.019 363 N CA 1.335 54.393 53.050 0.012 0.000 0.857 363 N CB -0.151 38.339 38.487 0.006 0.000 0.997 363 N HN 0.297 nan 8.380 nan 0.000 0.426 364 M N 0.372 119.958 119.600 -0.023 0.000 2.160 364 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 364 M C 2.269 178.543 176.300 -0.043 0.000 1.073 364 M CA 1.102 56.356 55.300 -0.076 0.000 1.142 364 M CB -1.397 31.167 32.600 -0.061 0.000 1.358 364 M HN 0.171 nan 8.290 nan 0.000 0.422 365 S N -0.745 114.972 115.700 0.029 0.000 2.371 365 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 365 S C 2.203 176.887 174.600 0.139 0.000 1.029 365 S CA 1.466 59.731 58.200 0.108 0.000 0.978 365 S CB -0.687 62.571 63.200 0.098 0.000 0.833 365 S HN 0.416 nan 8.310 nan 0.000 0.466 366 S N 2.104 117.852 115.700 0.079 0.000 2.368 366 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 366 S C 2.153 176.796 174.600 0.071 0.000 1.030 366 S CA 1.174 59.419 58.200 0.076 0.000 0.999 366 S CB -0.964 62.261 63.200 0.042 0.000 0.844 366 S HN 0.759 nan 8.310 nan 0.000 0.459 367 A N 0.268 123.117 122.820 0.049 0.000 2.024 367 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 367 A C 2.269 179.935 177.584 0.137 0.000 1.164 367 A CA 2.295 54.384 52.037 0.087 0.000 0.643 367 A CB -1.222 17.816 19.000 0.062 0.000 0.806 367 A HN 0.613 nan 8.150 nan 0.000 0.451 368 T N -2.138 112.454 114.554 0.063 0.000 2.818 368 T HA -0.006 4.344 4.350 -0.000 0.000 0.246 368 T C 1.674 176.416 174.700 0.070 0.000 1.036 368 T CA 1.322 63.480 62.100 0.096 0.000 1.160 368 T CB -0.410 68.477 68.868 0.033 0.000 0.869 368 T HN 0.466 nan 8.240 nan 0.000 0.419 369 Y N 0.639 120.983 120.300 0.073 0.000 2.509 369 Y HA 0.108 4.658 4.550 -0.000 0.000 0.293 369 Y C 2.042 177.828 175.900 -0.190 0.000 1.133 369 Y CA -0.184 57.916 58.100 0.002 0.000 1.283 369 Y CB -0.309 38.177 38.460 0.043 0.000 1.001 369 Y HN 0.112 nan 8.280 nan 0.000 0.555 370 I N 0.641 121.191 120.570 -0.034 0.000 2.423 370 I HA -0.318 3.852 4.170 -0.000 0.000 0.254 370 I C 1.525 177.462 176.117 -0.300 0.000 1.151 370 I CA 1.459 62.688 61.300 -0.118 0.000 1.421 370 I CB -0.390 37.575 38.000 -0.059 0.000 1.079 370 I HN 0.188 nan 8.210 nan 0.000 0.431 371 N N 0.337 118.741 118.700 -0.494 0.000 2.521 371 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 371 N C 1.759 176.402 175.510 -1.444 0.000 1.146 371 N CA 0.177 52.754 53.050 -0.787 0.000 0.893 371 N CB -0.330 37.799 38.487 -0.597 0.000 0.975 371 N HN 0.460 nan 8.380 nan 0.000 0.451 372 R N 1.077 120.815 120.500 -1.270 0.000 2.139 372 R HA -0.055 4.285 4.340 -0.000 0.000 0.243 372 R C 0.870 176.915 176.300 -0.425 0.000 1.145 372 R CA 0.916 56.520 56.100 -0.827 0.000 0.976 372 R CB -0.199 29.934 30.300 -0.279 0.000 0.866 372 R HN 0.038 nan 8.270 nan 0.000 0.449 373 G N -0.290 108.301 108.800 -0.349 0.000 2.370 373 G HA2 0.189 4.149 3.960 -0.000 0.000 0.272 373 G HA3 0.189 4.149 3.960 -0.000 0.000 0.272 373 G C 0.595 175.375 174.900 -0.200 0.000 1.208 373 G CA -0.516 44.462 45.100 -0.203 0.000 0.856 373 G HN 0.133 nan 8.290 nan 0.000 0.500 374 V N 4.062 123.905 119.914 -0.118 0.000 2.343 374 V HA -0.142 3.977 4.120 -0.000 0.000 0.247 374 V C 2.448 178.493 176.094 -0.081 0.000 1.051 374 V CA 1.371 63.622 62.300 -0.082 0.000 1.036 374 V CB -0.379 31.424 31.823 -0.034 0.000 0.654 374 V HN 0.679 nan 8.190 nan 0.000 0.451 375 I N 0.109 120.633 120.570 -0.076 0.000 2.252 375 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 375 I C 2.550 178.617 176.117 -0.084 0.000 1.102 375 I CA 2.118 63.378 61.300 -0.066 0.000 1.385 375 I CB -1.897 36.070 38.000 -0.055 0.000 1.064 375 I HN 0.341 nan 8.210 nan 0.000 0.414 376 T N 1.863 116.351 114.554 -0.110 0.000 2.684 376 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 376 T C 1.830 176.448 174.700 -0.138 0.000 1.036 376 T CA 1.701 63.726 62.100 -0.126 0.000 1.148 376 T CB -0.318 68.457 68.868 -0.155 0.000 0.863 376 T HN 0.470 nan 8.240 nan 0.000 0.436 377 R N 1.253 121.651 120.500 -0.170 0.000 2.276 377 R HA 0.147 4.487 4.340 -0.000 0.000 0.203 377 R C 1.273 177.520 176.300 -0.087 0.000 1.017 377 R CA 1.143 57.150 56.100 -0.154 0.000 1.010 377 R CB -0.414 29.755 30.300 -0.218 0.000 0.900 377 R HN 0.305 nan 8.270 nan 0.000 0.469 378 N N 0.609 119.264 118.700 -0.076 0.000 2.398 378 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 378 N C 0.459 175.931 175.510 -0.063 0.000 1.122 378 N CA 0.438 53.457 53.050 -0.053 0.000 0.866 378 N CB 0.821 39.286 38.487 -0.038 0.000 0.970 378 N HN 0.379 nan 8.380 nan 0.000 0.462 379 G N -0.072 108.680 108.800 -0.080 0.000 2.553 379 G HA2 0.433 4.393 3.960 -0.000 0.000 0.278 379 G HA3 0.433 4.393 3.960 -0.000 0.000 0.278 379 G C -0.063 174.772 174.900 -0.108 0.000 1.349 379 G CA -0.393 44.655 45.100 -0.088 0.000 1.037 379 G HN 0.122 nan 8.290 nan 0.000 0.508 380 R N -1.659 118.770 120.500 -0.119 0.000 2.855 380 R HA 0.551 4.891 4.340 -0.000 0.000 0.266 380 R C -0.737 175.463 176.300 -0.167 0.000 1.034 380 R CA -0.836 55.173 56.100 -0.152 0.000 0.944 380 R CB 1.967 32.187 30.300 -0.134 0.000 1.219 380 R HN 0.402 nan 8.270 nan 0.000 0.474 381 M N 0.805 120.277 119.600 -0.214 0.000 2.535 381 M HA 0.349 4.829 4.480 -0.000 0.000 0.314 381 M C -0.684 175.500 176.300 -0.193 0.000 1.153 381 M CA -0.876 54.299 55.300 -0.210 0.000 0.924 381 M CB 2.122 34.544 32.600 -0.295 0.000 1.710 381 M HN 0.413 nan 8.290 nan 0.000 0.451 382 N N 1.250 119.856 118.700 -0.156 0.000 2.400 382 N HA 0.364 5.104 4.740 -0.000 0.000 0.288 382 N C -1.082 174.326 175.510 -0.169 0.000 1.024 382 N CA -0.046 52.913 53.050 -0.150 0.000 0.894 382 N CB 1.415 39.824 38.487 -0.131 0.000 1.173 382 N HN 0.760 nan 8.380 nan 0.000 0.487 383 S N 0.758 116.358 115.700 -0.167 0.000 2.526 383 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 383 S C 0.665 175.167 174.600 -0.163 0.000 1.159 383 S CA -0.525 57.551 58.200 -0.208 0.000 1.196 383 S CB -0.598 62.532 63.200 -0.116 0.000 1.225 383 S HN 0.584 nan 8.310 nan 0.000 0.432 384 T N -1.613 112.841 114.554 -0.166 0.000 3.086 384 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 384 T C 0.635 175.245 174.700 -0.151 0.000 1.074 384 T CA -0.405 61.616 62.100 -0.131 0.000 0.988 384 T CB -0.347 68.451 68.868 -0.117 0.000 0.988 384 T HN 0.576 nan 8.240 nan 0.000 0.530 385 M N 2.294 121.761 119.600 -0.222 0.000 2.303 385 M HA 0.345 4.825 4.480 -0.000 0.000 0.350 385 M C 1.291 177.472 176.300 -0.198 0.000 1.518 385 M CA 1.495 56.635 55.300 -0.267 0.000 1.070 385 M CB -0.332 32.023 32.600 -0.409 0.000 1.910 385 M HN 0.637 nan 8.290 nan 0.000 0.458 386 G N 3.767 112.465 108.800 -0.170 0.000 2.148 386 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 386 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 386 G C -0.022 174.895 174.900 0.028 0.000 0.981 386 G CA 0.212 45.253 45.100 -0.097 0.000 0.670 386 G HN 0.722 nan 8.290 nan 0.000 0.528 387 V N 0.417 120.332 119.914 0.002 0.000 2.617 387 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 387 V C 1.843 177.915 176.094 -0.035 0.000 1.040 387 V CA 2.489 64.783 62.300 -0.009 0.000 1.149 387 V CB 0.742 32.539 31.823 -0.042 0.000 0.914 387 V HN 2.214 nan 8.190 nan 0.000 0.487 388 G N 5.186 113.907 108.800 -0.131 0.000 2.205 388 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 388 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 388 G C 0.043 174.514 174.900 -0.715 0.000 0.980 388 G CA 0.579 45.482 45.100 -0.328 0.000 0.632 388 G HN 0.881 nan 8.290 nan 0.000 0.533 389 Y N 2.419 122.373 120.300 -0.577 0.000 2.845 389 Y HA 0.514 5.064 4.550 -0.000 0.000 0.385 389 Y C 0.781 176.012 175.900 -1.115 0.000 1.133 389 Y CA 0.219 57.689 58.100 -1.049 0.000 1.660 389 Y CB 0.134 38.326 38.460 -0.447 0.000 1.683 389 Y HN 0.603 nan 8.280 nan 0.000 0.503 390 E N -1.125 118.434 120.200 -1.067 0.000 2.396 390 E HA 0.757 5.107 4.350 -0.000 0.000 0.280 390 E C -0.781 175.734 176.600 -0.142 0.000 1.065 390 E CA -1.169 55.020 56.400 -0.352 0.000 0.831 390 E CB 1.706 31.344 29.700 -0.103 0.000 1.272 390 E HN 0.253 nan 8.360 nan 0.000 0.443 391 G N 0.488 109.413 108.800 0.207 0.000 2.313 391 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 391 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 391 G C -3.211 171.897 174.900 0.348 0.000 1.356 391 G CA -0.660 44.587 45.100 0.244 0.000 0.833 391 G HN 0.427 nan 8.290 nan 0.000 0.552 392 P HA 0.179 nan 4.420 nan 0.000 0.269 392 P C -0.990 176.474 177.300 0.273 0.000 1.209 392 P CA 0.219 63.430 63.100 0.185 0.000 0.776 392 P CB 0.907 32.667 31.700 0.100 0.000 0.876 393 H N 3.549 122.631 119.070 0.020 0.000 2.622 393 H HA 0.280 4.836 4.556 -0.000 0.000 0.363 393 H C -1.689 173.601 175.328 -0.064 0.000 1.151 393 H CA -2.091 53.875 56.048 -0.138 0.000 1.184 393 H CB 2.292 31.825 29.762 -0.382 0.000 1.643 393 H HN 0.204 nan 8.280 nan 0.000 0.531 394 P HA -0.048 nan 4.420 nan 0.000 0.229 394 P C 0.855 178.149 177.300 -0.009 0.000 1.160 394 P CA 0.557 63.607 63.100 -0.084 0.000 0.777 394 P CB 1.010 32.623 31.700 -0.146 0.000 0.814 395 V N -2.178 117.807 119.914 0.118 0.000 2.854 395 V HA 0.080 4.200 4.120 -0.000 0.000 0.236 395 V C 0.633 176.626 176.094 -0.169 0.000 1.157 395 V CA 0.363 62.633 62.300 -0.050 0.000 1.187 395 V CB -0.687 31.018 31.823 -0.195 0.000 0.949 395 V HN -0.149 nan 8.190 nan 0.000 0.488 396 Y N 3.227 123.488 120.300 -0.066 0.000 2.359 396 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 396 Y C -1.946 173.831 175.900 -0.204 0.000 1.058 396 Y CA -3.372 54.544 58.100 -0.307 0.000 1.244 396 Y CB -0.240 38.091 38.460 -0.215 0.000 1.187 396 Y HN 0.194 nan 8.280 nan 0.000 0.510 397 P HA 0.369 nan 4.420 nan 0.000 0.276 397 P C 0.545 177.988 177.300 0.238 0.000 1.252 397 P CA 0.415 63.503 63.100 -0.020 0.000 0.802 397 P CB 1.596 33.196 31.700 -0.167 0.000 1.035 398 G N 0.740 109.700 108.800 0.265 0.000 2.496 398 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.243 398 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.243 398 G C -1.045 174.010 174.900 0.259 0.000 1.176 398 G CA -0.326 45.005 45.100 0.384 0.000 0.940 398 G HN 0.597 nan 8.290 nan 0.000 0.573 399 I N 0.854 121.520 120.570 0.160 0.000 2.498 399 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 399 I C 0.061 176.125 176.117 -0.090 0.000 1.032 399 I CA -0.631 60.618 61.300 -0.085 0.000 1.073 399 I CB 1.476 39.148 38.000 -0.546 0.000 1.251 399 I HN 0.467 nan 8.210 nan 0.000 0.426 400 V N 4.714 124.611 119.914 -0.030 0.000 2.495 400 V HA 0.790 4.909 4.120 -0.000 0.000 0.298 400 V C 0.494 176.685 176.094 0.162 0.000 1.031 400 V CA -0.526 61.681 62.300 -0.155 0.000 0.871 400 V CB 1.892 33.488 31.823 -0.379 0.000 0.988 400 V HN 0.912 nan 8.190 nan 0.000 0.432 401 G N 2.102 110.882 108.800 -0.033 0.000 2.489 401 G HA2 0.574 4.534 3.960 -0.000 0.000 0.327 401 G HA3 0.574 4.534 3.960 -0.000 0.000 0.327 401 G C 0.420 175.419 174.900 0.165 0.000 1.189 401 G CA -0.608 44.536 45.100 0.074 0.000 0.962 401 G HN 0.926 nan 8.290 nan 0.000 0.486 402 I N -1.961 118.720 120.570 0.185 0.000 3.291 402 I HA 0.331 4.501 4.170 -0.000 0.000 0.279 402 I C 0.664 176.853 176.117 0.120 0.000 1.294 402 I CA 0.181 61.629 61.300 0.246 0.000 1.428 402 I CB 0.135 38.266 38.000 0.217 0.000 1.070 402 I HN 0.206 nan 8.210 nan 0.000 0.478 403 S N -0.482 115.226 115.700 0.013 0.000 2.537 403 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 403 S C 0.231 174.805 174.600 -0.044 0.000 1.142 403 S CA -0.737 57.445 58.200 -0.029 0.000 0.870 403 S CB 0.794 63.903 63.200 -0.150 0.000 1.112 403 S HN 0.327 nan 8.310 nan 0.000 0.466 404 F N 1.999 121.978 119.950 0.049 0.000 2.333 404 F HA 0.369 4.895 4.527 -0.000 0.000 0.300 404 F C 0.529 176.370 175.800 0.068 0.000 1.083 404 F CA 0.548 58.587 58.000 0.065 0.000 1.395 404 F CB -0.350 38.728 39.000 0.130 0.000 1.056 404 F HN 0.324 nan 8.300 nan 0.000 0.529 405 I N 2.043 122.250 120.570 -0.605 0.000 2.269 405 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 405 I C 0.587 176.510 176.117 -0.324 0.000 1.106 405 I CA -0.060 60.980 61.300 -0.433 0.000 1.248 405 I CB 0.034 37.637 38.000 -0.662 0.000 1.444 405 I HN 0.381 nan 8.210 nan 0.000 0.497 406 G N 4.551 113.232 108.800 -0.198 0.000 2.322 406 G HA2 0.275 4.235 3.960 -0.000 0.000 0.295 406 G HA3 0.275 4.235 3.960 -0.000 0.000 0.295 406 G C -0.824 174.014 174.900 -0.102 0.000 1.369 406 G CA -0.513 44.471 45.100 -0.194 0.000 0.821 406 G HN 0.511 nan 8.290 nan 0.000 0.536 407 E N -0.256 119.883 120.200 -0.102 0.000 2.995 407 E HA 0.217 4.566 4.350 -0.000 0.000 0.203 407 E C 1.301 177.993 176.600 0.153 0.000 0.980 407 E CA -0.050 56.336 56.400 -0.023 0.000 1.172 407 E CB 0.884 30.365 29.700 -0.365 0.000 1.088 407 E HN 0.365 nan 8.360 nan 0.000 0.463 408 T N -0.008 114.620 114.554 0.123 0.000 2.684 408 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 408 T C 1.983 176.825 174.700 0.236 0.000 1.036 408 T CA 1.722 63.918 62.100 0.161 0.000 1.148 408 T CB -0.065 68.820 68.868 0.028 0.000 0.863 408 T HN 0.116 nan 8.240 nan 0.000 0.436 409 S N 0.327 116.152 115.700 0.209 0.000 2.382 409 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 409 S C 1.775 176.556 174.600 0.303 0.000 1.027 409 S CA 0.971 59.299 58.200 0.215 0.000 0.991 409 S CB -0.486 62.798 63.200 0.140 0.000 0.823 409 S HN 0.507 nan 8.310 nan 0.000 0.469 410 Y N 1.949 122.356 120.300 0.178 0.000 2.145 410 Y HA -0.072 4.478 4.550 -0.000 0.000 0.286 410 Y C 2.574 178.702 175.900 0.379 0.000 1.145 410 Y CA 0.997 59.249 58.100 0.254 0.000 1.148 410 Y CB -0.406 38.188 38.460 0.224 0.000 0.981 410 Y HN 0.139 nan 8.280 nan 0.000 0.507 411 R N -0.655 120.142 120.500 0.495 0.000 2.081 411 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 411 R C 2.611 179.192 176.300 0.468 0.000 1.131 411 R CA 1.150 57.498 56.100 0.415 0.000 0.960 411 R CB -1.012 29.481 30.300 0.321 0.000 0.856 411 R HN 0.443 nan 8.270 nan 0.000 0.436 412 G N 0.786 109.901 108.800 0.526 0.000 2.418 412 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 412 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 412 G C 1.241 176.356 174.900 0.358 0.000 1.158 412 G CA 0.396 45.786 45.100 0.483 0.000 0.771 412 G HN 0.249 nan 8.290 nan 0.000 0.545 413 F N 0.437 120.504 119.950 0.195 0.000 2.075 413 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 413 F C 2.510 178.404 175.800 0.156 0.000 1.113 413 F CA 1.471 59.555 58.000 0.140 0.000 1.218 413 F CB -0.189 38.774 39.000 -0.063 0.000 0.984 413 F HN 0.165 nan 8.300 nan 0.000 0.472 414 Y N 0.163 120.724 120.300 0.435 0.000 2.293 414 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 414 Y C 2.689 178.736 175.900 0.244 0.000 1.137 414 Y CA 1.514 59.786 58.100 0.286 0.000 1.202 414 Y CB -0.768 37.811 38.460 0.199 0.000 0.990 414 Y HN 0.023 nan 8.280 nan 0.000 0.537 415 R N -0.423 120.282 120.500 0.342 0.000 2.083 415 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 415 R C 2.116 178.538 176.300 0.204 0.000 1.137 415 R CA 1.933 58.184 56.100 0.252 0.000 0.951 415 R CB -0.721 29.734 30.300 0.259 0.000 0.851 415 R HN 0.347 nan 8.270 nan 0.000 0.434 416 F N -0.033 119.882 119.950 -0.059 0.000 2.163 416 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 416 F C 2.006 177.610 175.800 -0.325 0.000 1.094 416 F CA 1.129 58.936 58.000 -0.321 0.000 1.290 416 F CB -0.826 37.771 39.000 -0.672 0.000 1.017 416 F HN 0.145 nan 8.300 nan 0.000 0.483 417 W N 1.850 122.878 121.300 -0.455 0.000 2.318 417 W HA -0.295 4.364 4.660 -0.000 0.000 0.313 417 W C 2.633 179.037 176.519 -0.192 0.000 1.221 417 W CA 2.878 60.073 57.345 -0.250 0.000 1.266 417 W CB -0.423 28.992 29.460 -0.076 0.000 1.150 417 W HN 0.002 nan 8.180 nan 0.000 0.496 418 K N 0.440 120.992 120.400 0.253 0.000 2.026 418 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 418 K C 2.108 178.613 176.600 -0.158 0.000 1.048 418 K CA 1.972 58.324 56.287 0.108 0.000 0.929 418 K CB -0.572 32.072 32.500 0.239 0.000 0.713 418 K HN 0.293 nan 8.250 nan 0.000 0.439 419 E N -0.028 120.065 120.200 -0.179 0.000 2.058 419 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 419 E C 2.067 178.423 176.600 -0.407 0.000 0.997 419 E CA 1.525 57.791 56.400 -0.223 0.000 0.801 419 E CB 0.054 29.681 29.700 -0.121 0.000 0.746 419 E HN 0.274 nan 8.360 nan 0.000 0.450 420 M N 0.326 119.509 119.600 -0.696 0.000 2.099 420 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 420 M C 2.375 178.337 176.300 -0.563 0.000 1.067 420 M CA 0.949 55.810 55.300 -0.733 0.000 1.124 420 M CB -0.614 31.425 32.600 -0.936 0.000 1.353 420 M HN 0.251 nan 8.290 nan 0.000 0.410 421 I N 0.636 120.831 120.570 -0.626 0.000 2.361 421 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 421 I C 1.451 177.361 176.117 -0.345 0.000 1.133 421 I CA 1.508 62.469 61.300 -0.565 0.000 1.413 421 I CB -1.188 36.275 38.000 -0.896 0.000 1.073 421 I HN 0.235 nan 8.210 nan 0.000 0.424 422 D N 0.826 121.054 120.400 -0.287 0.000 2.347 422 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 422 D C 0.827 177.030 176.300 -0.161 0.000 0.985 422 D CA 0.284 54.178 54.000 -0.176 0.000 0.879 422 D CB 0.255 40.982 40.800 -0.121 0.000 0.919 422 D HN 0.181 nan 8.370 nan 0.000 0.526 423 A N 0.985 123.677 122.820 -0.212 0.000 2.260 423 A HA 0.458 4.778 4.320 -0.000 0.000 0.314 423 A C -1.721 175.765 177.584 -0.164 0.000 1.257 423 A CA -1.199 50.731 52.037 -0.179 0.000 0.871 423 A CB 1.255 20.118 19.000 -0.228 0.000 1.166 423 A HN -0.148 nan 8.150 nan 0.000 0.522 424 P HA 0.006 nan 4.420 nan 0.000 0.223 424 P C -0.460 176.796 177.300 -0.074 0.000 1.151 424 P CA 1.540 64.591 63.100 -0.081 0.000 0.787 424 P CB 0.069 31.742 31.700 -0.046 0.000 0.788 425 D N -5.585 114.771 120.400 -0.073 0.000 2.692 425 D HA 0.084 4.724 4.640 -0.000 0.000 0.290 425 D C -0.207 176.090 176.300 -0.006 0.000 1.281 425 D CA -0.837 53.147 54.000 -0.027 0.000 0.804 425 D CB -0.381 40.445 40.800 0.043 0.000 1.331 425 D HN -0.225 nan 8.370 nan 0.000 0.432 426 W N 0.060 121.373 121.300 0.023 0.000 2.425 426 W HA 0.092 4.752 4.660 -0.000 0.000 0.277 426 W C 2.420 178.978 176.519 0.066 0.000 1.231 426 W CA 1.404 58.784 57.345 0.057 0.000 1.248 426 W CB -0.040 29.461 29.460 0.069 0.000 1.117 426 W HN 0.640 nan 8.180 nan 0.000 0.568 427 A N -0.384 122.605 122.820 0.282 0.000 1.908 427 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 427 A C 1.969 179.642 177.584 0.149 0.000 1.181 427 A CA 2.261 54.413 52.037 0.191 0.000 0.627 427 A CB -1.059 18.018 19.000 0.128 0.000 0.818 427 A HN 0.193 nan 8.150 nan 0.000 0.445 428 S N -0.438 115.322 115.700 0.100 0.000 2.423 428 S HA -0.080 4.389 4.470 -0.000 0.000 0.231 428 S C 1.799 176.438 174.600 0.065 0.000 1.014 428 S CA 1.246 59.480 58.200 0.057 0.000 0.965 428 S CB -0.362 62.842 63.200 0.006 0.000 0.785 428 S HN 0.353 nan 8.310 nan 0.000 0.495 429 V N 2.040 122.006 119.914 0.086 0.000 2.283 429 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 429 V C 2.202 178.430 176.094 0.223 0.000 1.039 429 V CA 1.576 63.950 62.300 0.124 0.000 1.016 429 V CB -0.542 31.326 31.823 0.075 0.000 0.650 429 V HN 0.398 nan 8.190 nan 0.000 0.449 430 K N 0.659 121.242 120.400 0.304 0.000 2.209 430 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 430 K C 2.093 178.791 176.600 0.163 0.000 1.048 430 K CA 1.308 57.748 56.287 0.255 0.000 0.940 430 K CB -0.406 32.243 32.500 0.250 0.000 0.729 430 K HN 0.474 nan 8.250 nan 0.000 0.451 431 A N 1.325 124.227 122.820 0.137 0.000 2.172 431 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 431 A C 0.965 178.606 177.584 0.094 0.000 1.154 431 A CA 1.143 53.240 52.037 0.100 0.000 0.701 431 A CB -0.056 18.992 19.000 0.079 0.000 0.789 431 A HN 0.214 nan 8.150 nan 0.000 0.465 432 N N -0.212 118.554 118.700 0.109 0.000 2.291 432 N HA 0.060 4.800 4.740 -0.000 0.000 0.244 432 N C -0.254 175.348 175.510 0.153 0.000 1.216 432 N CA -0.103 53.017 53.050 0.117 0.000 0.879 432 N CB 0.452 39.005 38.487 0.109 0.000 1.167 432 N HN 0.220 nan 8.380 nan 0.000 0.515 433 D N 0.943 121.427 120.400 0.139 0.000 2.190 433 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 433 D C 0.533 176.974 176.300 0.236 0.000 0.992 433 D CA 1.390 55.474 54.000 0.141 0.000 0.854 433 D CB 0.233 41.099 40.800 0.110 0.000 0.936 433 D HN 0.230 nan 8.370 nan 0.000 0.462 434 D N -1.646 118.864 120.400 0.183 0.000 2.349 434 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 434 D C 1.272 177.640 176.300 0.114 0.000 1.063 434 D CA 0.535 54.630 54.000 0.159 0.000 0.847 434 D CB 0.371 41.231 40.800 0.100 0.000 0.933 434 D HN 0.266 nan 8.370 nan 0.000 0.513 435 T N -3.089 111.539 114.554 0.123 0.000 3.111 435 T HA 0.001 4.351 4.350 -0.000 0.000 0.284 435 T C 1.678 176.400 174.700 0.037 0.000 0.983 435 T CA -0.691 61.431 62.100 0.037 0.000 0.900 435 T CB -0.665 68.226 68.868 0.038 0.000 1.132 435 T HN 0.271 nan 8.240 nan 0.000 0.531 436 W N 3.593 124.910 121.300 0.028 0.000 2.325 436 W HA -0.148 4.512 4.660 -0.000 0.000 0.299 436 W C 0.319 176.896 176.519 0.097 0.000 1.215 436 W CA 1.507 58.874 57.345 0.037 0.000 1.244 436 W CB -0.825 28.629 29.460 -0.010 0.000 1.140 436 W HN 0.426 nan 8.180 nan 0.000 0.523 437 D N 1.180 121.026 120.400 -0.922 0.000 2.358 437 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 437 D C 1.747 177.883 176.300 -0.272 0.000 1.123 437 D CA 0.769 54.245 54.000 -0.874 0.000 0.833 437 D CB -0.479 39.352 40.800 -1.614 0.000 0.946 437 D HN 0.233 nan 8.370 nan 0.000 0.505 438 S N 0.242 115.823 115.700 -0.198 0.000 2.419 438 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 438 S C 2.123 176.646 174.600 -0.128 0.000 1.016 438 S CA 0.978 59.106 58.200 -0.121 0.000 0.974 438 S CB -1.029 62.122 63.200 -0.082 0.000 0.786 438 S HN 0.310 nan 8.310 nan 0.000 0.492 439 V N -2.020 117.772 119.914 -0.204 0.000 3.078 439 V HA 0.231 4.351 4.120 -0.000 0.000 0.265 439 V C 0.335 176.134 176.094 -0.491 0.000 1.122 439 V CA 0.472 62.563 62.300 -0.348 0.000 1.141 439 V CB -1.501 30.051 31.823 -0.451 0.000 0.735 439 V HN 0.377 nan 8.190 nan 0.000 0.498 440 F N 2.632 122.505 119.950 -0.129 0.000 2.309 440 F HA 0.504 5.031 4.527 -0.000 0.000 0.366 440 F C -1.045 174.687 175.800 -0.112 0.000 1.104 440 F CA -2.329 55.600 58.000 -0.118 0.000 1.179 440 F CB 0.984 39.906 39.000 -0.131 0.000 1.437 440 F HN 0.059 nan 8.300 nan 0.000 0.528 441 P HA -0.096 nan 4.420 nan 0.000 0.231 441 P C 0.375 177.670 177.300 -0.008 0.000 1.168 441 P CA 0.627 63.712 63.100 -0.024 0.000 0.779 441 P CB 0.338 32.004 31.700 -0.057 0.000 0.844 442 N N 1.418 120.116 118.700 -0.003 0.000 3.050 442 N HA 0.032 4.772 4.740 -0.000 0.000 0.289 442 N C 1.233 176.786 175.510 0.073 0.000 1.209 442 N CA -0.091 52.961 53.050 0.002 0.000 1.154 442 N CB -0.204 38.240 38.487 -0.072 0.000 1.444 442 N HN -0.122 nan 8.380 nan 0.000 0.529 443 R N 1.180 121.713 120.500 0.055 0.000 2.096 443 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 443 R C 0.430 176.789 176.300 0.098 0.000 1.127 443 R CA 1.147 57.290 56.100 0.072 0.000 0.968 443 R CB -0.293 30.028 30.300 0.034 0.000 0.861 443 R HN 0.525 nan 8.270 nan 0.000 0.440 444 N N 0.145 118.887 118.700 0.070 0.000 2.268 444 N HA 0.004 4.744 4.740 -0.000 0.000 0.204 444 N C 0.891 176.418 175.510 0.027 0.000 1.124 444 N CA -0.254 52.824 53.050 0.046 0.000 0.838 444 N CB -0.044 38.447 38.487 0.006 0.000 0.994 444 N HN 0.036 nan 8.380 nan 0.000 0.489 445 F N 0.251 120.147 119.950 -0.089 0.000 2.087 445 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 445 F C 1.295 176.929 175.800 -0.277 0.000 1.100 445 F CA 1.691 59.551 58.000 -0.232 0.000 1.226 445 F CB -0.181 38.621 39.000 -0.330 0.000 0.983 445 F HN 0.131 nan 8.300 nan 0.000 0.479 446 W N 0.684 121.916 121.300 -0.112 0.000 2.476 446 W HA -0.013 4.647 4.660 -0.000 0.000 0.281 446 W C 2.286 178.664 176.519 -0.234 0.000 1.230 446 W CA 1.185 58.397 57.345 -0.222 0.000 1.287 446 W CB -0.703 28.704 29.460 -0.088 0.000 1.108 446 W HN 0.024 nan 8.180 nan 0.000 0.567 447 N N 0.448 119.172 118.700 0.040 0.000 2.043 447 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 447 N C 1.472 176.938 175.510 -0.074 0.000 1.037 447 N CA 1.757 54.797 53.050 -0.016 0.000 0.851 447 N CB -0.377 38.105 38.487 -0.009 0.000 1.027 447 N HN 0.227 nan 8.380 nan 0.000 0.422 448 E N 0.699 120.817 120.200 -0.137 0.000 2.072 448 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 448 E C 1.873 178.343 176.600 -0.216 0.000 0.985 448 E CA 0.857 57.158 56.400 -0.163 0.000 0.801 448 E CB 0.002 29.595 29.700 -0.177 0.000 0.750 448 E HN 0.192 nan 8.360 nan 0.000 0.452 449 K N 1.312 121.483 120.400 -0.382 0.000 2.063 449 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 449 K C 1.950 178.467 176.600 -0.138 0.000 1.048 449 K CA 1.124 57.177 56.287 -0.390 0.000 0.928 449 K CB -0.168 31.859 32.500 -0.788 0.000 0.713 449 K HN 0.048 nan 8.250 nan 0.000 0.442 450 L N 0.136 121.330 121.223 -0.049 0.000 2.127 450 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 450 L C 1.911 178.778 176.870 -0.005 0.000 1.080 450 L CA 0.843 55.699 54.840 0.026 0.000 0.768 450 L CB -0.559 41.533 42.059 0.054 0.000 0.924 450 L HN 0.178 nan 8.230 nan 0.000 0.444 451 N N 0.897 119.580 118.700 -0.028 0.000 2.018 451 N HA -0.204 4.536 4.740 -0.000 0.000 0.196 451 N C 1.887 177.382 175.510 -0.026 0.000 1.043 451 N CA 1.835 54.870 53.050 -0.026 0.000 0.856 451 N CB -0.563 37.904 38.487 -0.034 0.000 1.042 451 N HN 0.294 nan 8.380 nan 0.000 0.423 452 A N 0.634 123.428 122.820 -0.043 0.000 1.940 452 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 452 A C 1.219 178.790 177.584 -0.021 0.000 1.176 452 A CA 1.266 53.281 52.037 -0.037 0.000 0.631 452 A CB -1.000 17.966 19.000 -0.057 0.000 0.814 452 A HN 0.410 nan 8.150 nan 0.000 0.446 453 A N 0.380 123.191 122.820 -0.016 0.000 2.445 453 A HA 0.441 4.761 4.320 -0.000 0.000 0.242 453 A C 0.580 178.174 177.584 0.016 0.000 1.075 453 A CA 0.146 52.188 52.037 0.008 0.000 0.777 453 A CB -0.275 18.742 19.000 0.029 0.000 1.013 453 A HN 1.038 nan 8.150 nan 0.000 0.493 454 E N 0.000 120.213 120.200 0.022 0.000 2.725 454 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 454 E CA 0.000 56.414 56.400 0.023 0.000 0.976 454 E CB 0.000 29.720 29.700 0.033 0.000 0.812 454 E HN 0.000 nan 8.360 nan 0.000 0.440