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 3f3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP XXXXXXSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.366 55.300 0.109 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 Q N 2.283 122.162 119.800 0.133 0.000 2.274 2 Q HA 0.743 5.083 4.340 -0.000 0.000 0.260 2 Q C -1.942 174.136 176.000 0.130 0.000 0.974 2 Q CA -1.585 54.287 55.803 0.115 0.000 0.876 2 Q CB 1.780 30.596 28.738 0.129 0.000 1.297 2 Q HN 0.348 nan 8.270 nan 0.000 0.446 3 P HA 0.295 nan 4.420 nan 0.000 0.302 3 P C -1.198 176.132 177.300 0.049 0.000 1.301 3 P CA -0.287 62.736 63.100 -0.128 0.000 0.745 3 P CB 0.389 31.996 31.700 -0.156 0.000 1.331 4 F N -4.086 115.869 119.950 0.008 0.000 2.708 4 F HA 0.302 4.829 4.527 -0.000 0.000 0.309 4 F C -1.225 174.593 175.800 0.029 0.000 1.120 4 F CA -1.366 56.665 58.000 0.052 0.000 0.978 4 F CB 0.132 39.208 39.000 0.127 0.000 1.283 4 F HN 0.015 nan 8.300 nan 0.000 0.439 5 D N 2.128 122.715 120.400 0.311 0.000 2.472 5 D HA 0.071 4.711 4.640 -0.000 0.000 0.248 5 D C 1.346 177.832 176.300 0.309 0.000 1.174 5 D CA 1.033 55.157 54.000 0.206 0.000 0.883 5 D CB 1.535 42.428 40.800 0.156 0.000 1.149 5 D HN 0.762 nan 8.370 nan 0.000 0.488 6 S N 2.635 118.430 115.700 0.158 0.000 2.402 6 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 6 S C 1.688 176.369 174.600 0.134 0.000 1.021 6 S CA 0.838 59.141 58.200 0.172 0.000 0.974 6 S CB 0.030 63.327 63.200 0.161 0.000 0.800 6 S HN 0.774 nan 8.310 nan 0.000 0.484 7 G N 0.655 109.488 108.800 0.055 0.000 2.176 7 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 7 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 7 G C -0.025 174.791 174.900 -0.141 0.000 0.979 7 G CA 0.223 45.301 45.100 -0.037 0.000 0.641 7 G HN 0.673 nan 8.290 nan 0.000 0.530 8 H N 1.081 120.159 119.070 0.014 0.000 2.683 8 H HA 0.198 4.754 4.556 -0.000 0.000 0.339 8 H C 0.834 176.123 175.328 -0.066 0.000 1.081 8 H CA 0.388 56.409 56.048 -0.045 0.000 1.432 8 H CB 0.976 30.704 29.762 -0.057 0.000 1.462 8 H HN 0.226 nan 8.280 nan 0.000 0.557 9 D N 0.852 121.265 120.400 0.022 0.000 2.289 9 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 9 D C 0.225 176.514 176.300 -0.019 0.000 0.966 9 D CA 1.183 55.169 54.000 -0.024 0.000 0.868 9 D CB 0.787 41.545 40.800 -0.071 0.000 0.943 9 D HN 0.502 nan 8.370 nan 0.000 0.514 10 D N 0.192 120.586 120.400 -0.012 0.000 2.601 10 D HA 0.180 4.820 4.640 -0.000 0.000 0.230 10 D C -0.287 175.961 176.300 -0.086 0.000 1.106 10 D CA -0.796 53.180 54.000 -0.039 0.000 0.873 10 D CB 2.512 43.295 40.800 -0.028 0.000 1.515 10 D HN -0.225 nan 8.370 nan 0.000 0.468 11 L N 0.206 121.351 121.223 -0.129 0.000 2.693 11 L HA 0.050 4.390 4.340 -0.000 0.000 0.292 11 L C -0.270 176.372 176.870 -0.380 0.000 1.243 11 L CA -0.089 54.611 54.840 -0.233 0.000 0.903 11 L CB -0.839 41.065 42.059 -0.258 0.000 1.160 11 L HN -0.007 nan 8.230 nan 0.000 0.496 12 V N 4.309 123.999 119.914 -0.374 0.000 2.649 12 V HA 0.201 4.321 4.120 -0.000 0.000 0.292 12 V C 1.199 177.008 176.094 -0.475 0.000 1.055 12 V CA -0.188 61.861 62.300 -0.418 0.000 1.023 12 V CB 0.753 32.400 31.823 -0.293 0.000 0.992 12 V HN 0.857 nan 8.190 nan 0.000 0.480 13 H N 1.601 120.552 119.070 -0.199 0.000 2.332 13 H HA 0.265 4.821 4.556 -0.000 0.000 0.316 13 H C -0.168 175.102 175.328 -0.097 0.000 1.069 13 H CA 0.400 56.366 56.048 -0.137 0.000 1.484 13 H CB 0.683 30.357 29.762 -0.146 0.000 1.496 13 H HN 0.623 nan 8.280 nan 0.000 0.623 14 D N -0.001 120.422 120.400 0.037 0.000 2.340 14 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 14 D C -1.136 175.164 176.300 0.001 0.000 1.001 14 D CA -0.467 53.550 54.000 0.028 0.000 0.888 14 D CB 2.778 43.600 40.800 0.038 0.000 1.310 14 D HN -0.179 nan 8.370 nan 0.000 0.474 15 V N 2.617 122.558 119.914 0.045 0.000 2.524 15 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 15 V C -0.737 175.464 176.094 0.178 0.000 1.035 15 V CA -0.701 61.630 62.300 0.052 0.000 0.867 15 V CB 1.755 33.565 31.823 -0.021 0.000 1.004 15 V HN 0.400 nan 8.190 nan 0.000 0.426 16 V N 4.828 124.901 119.914 0.265 0.000 2.604 16 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 16 V C -0.927 175.515 176.094 0.581 0.000 1.043 16 V CA -0.969 61.606 62.300 0.458 0.000 0.888 16 V CB 2.003 34.126 31.823 0.500 0.000 0.995 16 V HN 0.693 nan 8.190 nan 0.000 0.429 17 Y N 3.639 124.128 120.300 0.314 0.000 2.299 17 Y HA 0.287 4.837 4.550 -0.000 0.000 0.326 17 Y C 1.067 176.887 175.900 -0.133 0.000 1.164 17 Y CA -0.568 57.625 58.100 0.154 0.000 1.234 17 Y CB 0.709 39.239 38.460 0.116 0.000 1.219 17 Y HN 0.838 nan 8.280 nan 0.000 0.497 18 D N 1.450 121.526 120.400 -0.541 0.000 2.325 18 D HA -0.120 4.520 4.640 -0.000 0.000 0.262 18 D C 1.229 177.455 176.300 -0.123 0.000 1.263 18 D CA -0.186 53.194 54.000 -1.032 0.000 1.020 18 D CB 0.064 40.080 40.800 -1.307 0.000 1.117 18 D HN 0.467 nan 8.370 nan 0.000 0.545 19 F N 0.031 119.914 119.950 -0.111 0.000 2.046 19 F HA -0.167 4.359 4.527 -0.000 0.000 0.297 19 F C 1.671 177.414 175.800 -0.094 0.000 1.123 19 F CA 1.218 59.175 58.000 -0.071 0.000 1.199 19 F CB -0.745 38.182 39.000 -0.123 0.000 0.972 19 F HN 0.232 nan 8.300 nan 0.000 0.474 20 Y N 0.976 121.237 120.300 -0.065 0.000 2.473 20 Y HA 0.264 4.813 4.550 -0.000 0.000 0.329 20 Y C 1.768 177.620 175.900 -0.079 0.000 1.207 20 Y CA 0.046 58.051 58.100 -0.158 0.000 1.266 20 Y CB -0.956 37.486 38.460 -0.031 0.000 1.091 20 Y HN 0.290 nan 8.280 nan 0.000 0.501 21 G N 0.534 109.401 108.800 0.112 0.000 2.361 21 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.294 21 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.294 21 G C 1.512 176.570 174.900 0.264 0.000 1.004 21 G CA 0.527 45.823 45.100 0.328 0.000 0.870 21 G HN 0.310 nan 8.290 nan 0.000 0.510 22 R N -0.783 119.733 120.500 0.027 0.000 2.128 22 R HA 0.129 4.469 4.340 -0.000 0.000 0.211 22 R C 0.795 176.911 176.300 -0.307 0.000 1.067 22 R CA 1.079 57.026 56.100 -0.254 0.000 1.010 22 R CB 0.086 30.091 30.300 -0.490 0.000 0.922 22 R HN 0.724 nan 8.270 nan 0.000 0.457 23 H N -1.305 117.845 119.070 0.132 0.000 2.710 23 H HA 0.493 5.048 4.556 -0.000 0.000 0.361 23 H C -0.641 174.771 175.328 0.139 0.000 1.175 23 H CA -1.047 55.149 56.048 0.247 0.000 1.206 23 H CB 2.199 32.081 29.762 0.200 0.000 1.750 23 H HN -0.183 nan 8.280 nan 0.000 0.553 24 V N -1.162 118.990 119.914 0.397 0.000 2.686 24 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 24 V C -0.472 175.867 176.094 0.409 0.000 1.065 24 V CA -1.092 61.295 62.300 0.145 0.000 0.894 24 V CB 1.438 33.032 31.823 -0.381 0.000 1.004 24 V HN 0.962 nan 8.190 nan 0.000 0.424 25 A N 3.247 126.347 122.820 0.467 0.000 2.273 25 A HA 0.773 5.093 4.320 -0.000 0.000 0.320 25 A C 0.417 178.032 177.584 0.051 0.000 1.358 25 A CA -0.359 51.808 52.037 0.216 0.000 0.910 25 A CB 0.237 19.190 19.000 -0.079 0.000 1.159 25 A HN 0.980 nan 8.150 nan 0.000 0.526 26 T N 0.755 115.338 114.554 0.047 0.000 2.788 26 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 26 T C 0.094 174.736 174.700 -0.097 0.000 0.984 26 T CA 0.268 62.373 62.100 0.008 0.000 0.972 26 T CB 0.754 69.736 68.868 0.189 0.000 1.039 26 T HN 1.702 nan 8.240 nan 0.000 0.530 27 C N 0.361 119.528 119.300 -0.221 0.000 3.234 27 C HA 0.689 5.149 4.460 -0.000 0.000 0.439 27 C C -0.291 174.500 174.990 -0.332 0.000 0.946 27 C CA -0.846 57.999 59.018 -0.287 0.000 1.193 27 C CB 0.022 27.642 27.740 -0.200 0.000 1.579 27 C HN 1.102 nan 8.230 nan 0.000 0.614 28 S N 1.985 117.447 115.700 -0.397 0.000 2.900 28 S HA 0.711 5.180 4.470 -0.000 0.000 0.320 28 S C 0.569 175.177 174.600 0.013 0.000 1.130 28 S CA 0.111 58.177 58.200 -0.223 0.000 0.863 28 S CB 1.216 64.120 63.200 -0.493 0.000 1.295 28 S HN 1.092 nan 8.310 nan 0.000 0.596 29 S N 1.507 117.239 115.700 0.053 0.000 2.515 29 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 29 S C 1.117 175.743 174.600 0.043 0.000 0.987 29 S CA 0.898 59.158 58.200 0.101 0.000 0.936 29 S CB -0.635 62.639 63.200 0.124 0.000 0.766 29 S HN 0.819 nan 8.310 nan 0.000 0.528 30 D N 1.347 121.750 120.400 0.006 0.000 2.323 30 D HA -0.087 4.553 4.640 -0.000 0.000 0.239 30 D C 0.030 176.362 176.300 0.054 0.000 1.129 30 D CA 0.134 54.126 54.000 -0.013 0.000 0.865 30 D CB -0.522 40.242 40.800 -0.061 0.000 0.913 30 D HN 0.347 nan 8.370 nan 0.000 0.517 31 Q N -0.913 118.947 119.800 0.100 0.000 2.461 31 Q HA -0.235 4.105 4.340 -0.000 0.000 0.264 31 Q C -0.838 175.292 176.000 0.218 0.000 1.085 31 Q CA 1.036 56.931 55.803 0.153 0.000 1.006 31 Q CB -2.277 26.565 28.738 0.173 0.000 1.437 31 Q HN 0.550 nan 8.270 nan 0.000 0.514 32 H N -0.587 118.407 119.070 -0.126 0.000 2.600 32 H HA 0.591 5.147 4.556 -0.000 0.000 0.357 32 H C -0.315 174.805 175.328 -0.347 0.000 1.106 32 H CA -0.843 55.057 56.048 -0.247 0.000 1.193 32 H CB 1.046 30.751 29.762 -0.095 0.000 1.594 32 H HN 0.111 nan 8.280 nan 0.000 0.526 33 I N 3.111 123.204 120.570 -0.796 0.000 2.336 33 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 33 I C -0.289 175.324 176.117 -0.841 0.000 0.991 33 I CA -0.513 60.218 61.300 -0.949 0.000 1.227 33 I CB 0.877 37.877 38.000 -1.668 0.000 1.366 33 I HN 0.293 nan 8.210 nan 0.000 0.466 34 K N 5.800 126.032 120.400 -0.281 0.000 2.426 34 K HA 0.577 4.896 4.320 -0.000 0.000 0.254 34 K C -1.296 175.418 176.600 0.190 0.000 0.936 34 K CA -0.700 55.577 56.287 -0.017 0.000 0.801 34 K CB 2.841 35.473 32.500 0.219 0.000 1.139 34 K HN 0.266 nan 8.250 nan 0.000 0.424 35 V N 4.239 124.275 119.914 0.203 0.000 2.394 35 V HA 0.433 4.553 4.120 -0.000 0.000 0.282 35 V C -0.656 175.702 176.094 0.441 0.000 1.031 35 V CA -0.679 61.850 62.300 0.381 0.000 0.881 35 V CB 0.438 32.481 31.823 0.368 0.000 0.982 35 V HN 0.520 nan 8.190 nan 0.000 0.451 36 F N 3.269 123.395 119.950 0.294 0.000 2.492 36 F HA 0.603 5.130 4.527 -0.000 0.000 0.327 36 F C 0.247 176.345 175.800 0.498 0.000 1.079 36 F CA -0.912 57.273 58.000 0.309 0.000 0.967 36 F CB 1.751 40.886 39.000 0.225 0.000 1.169 36 F HN 0.313 nan 8.300 nan 0.000 0.472 37 K N 2.394 123.113 120.400 0.532 0.000 2.207 37 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 37 K C -1.615 175.034 176.600 0.082 0.000 0.941 37 K CA -0.907 55.647 56.287 0.446 0.000 0.825 37 K CB 1.669 34.375 32.500 0.344 0.000 1.119 37 K HN 0.590 nan 8.250 nan 0.000 0.430 38 L N 4.133 125.165 121.223 -0.319 0.000 2.259 38 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 38 L C -0.810 175.809 176.870 -0.419 0.000 1.051 38 L CA -0.058 54.304 54.840 -0.796 0.000 0.824 38 L CB 0.556 41.904 42.059 -1.184 0.000 1.206 38 L HN 0.603 nan 8.230 nan 0.000 0.429 39 D N 3.373 123.584 120.400 -0.316 0.000 2.434 39 D HA -0.003 4.637 4.640 -0.000 0.000 0.252 39 D C 1.003 177.196 176.300 -0.179 0.000 1.185 39 D CA 0.462 54.352 54.000 -0.183 0.000 0.886 39 D CB 0.937 41.660 40.800 -0.128 0.000 1.148 39 D HN 0.566 nan 8.370 nan 0.000 0.483 40 K N 2.622 122.941 120.400 -0.134 0.000 1.991 40 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 40 K C 1.129 177.678 176.600 -0.085 0.000 1.049 40 K CA 1.677 57.898 56.287 -0.110 0.000 0.932 40 K CB -0.081 32.370 32.500 -0.083 0.000 0.717 40 K HN 0.489 nan 8.250 nan 0.000 0.441 41 D N 0.432 120.792 120.400 -0.067 0.000 2.157 41 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 41 D C 0.834 177.105 176.300 -0.049 0.000 0.995 41 D CA 1.661 55.632 54.000 -0.049 0.000 0.860 41 D CB -0.501 40.276 40.800 -0.038 0.000 1.016 41 D HN 0.326 nan 8.370 nan 0.000 0.452 42 T N -1.841 112.682 114.554 -0.052 0.000 2.856 42 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 42 T C 0.388 175.045 174.700 -0.071 0.000 0.980 42 T CA -0.798 61.277 62.100 -0.042 0.000 1.091 42 T CB 1.574 70.426 68.868 -0.026 0.000 0.936 42 T HN -0.180 nan 8.240 nan 0.000 0.503 43 S N 3.327 118.998 115.700 -0.049 0.000 3.305 43 S HA 0.135 4.605 4.470 -0.000 0.000 0.248 43 S C -0.057 174.509 174.600 -0.057 0.000 1.288 43 S CA -0.455 57.703 58.200 -0.069 0.000 1.249 43 S CB -1.154 62.041 63.200 -0.009 0.000 1.116 43 S HN 0.676 nan 8.310 nan 0.000 0.465 44 N N 0.212 118.854 118.700 -0.096 0.000 2.319 44 N HA 0.530 5.270 4.740 -0.000 0.000 0.305 44 N C -1.176 174.244 175.510 -0.150 0.000 1.103 44 N CA -0.603 52.431 53.050 -0.026 0.000 0.815 44 N CB 0.789 39.295 38.487 0.031 0.000 1.288 44 N HN 0.262 nan 8.380 nan 0.000 0.493 45 W N 0.622 121.849 121.300 -0.122 0.000 2.438 45 W HA 0.498 5.158 4.660 -0.000 0.000 0.324 45 W C 0.073 176.446 176.519 -0.243 0.000 1.119 45 W CA -0.299 56.915 57.345 -0.218 0.000 1.221 45 W CB 0.896 30.043 29.460 -0.521 0.000 1.253 45 W HN 0.202 nan 8.180 nan 0.000 0.555 46 E N 1.836 122.088 120.200 0.087 0.000 2.321 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 46 E C -1.428 175.043 176.600 -0.215 0.000 0.902 46 E CA -1.427 54.937 56.400 -0.060 0.000 0.758 46 E CB 2.371 32.041 29.700 -0.049 0.000 1.213 46 E HN 0.254 nan 8.360 nan 0.000 0.426 47 L N 2.736 123.628 121.223 -0.551 0.000 2.700 47 L HA -0.056 4.284 4.340 -0.000 0.000 0.276 47 L C 1.012 177.705 176.870 -0.296 0.000 1.200 47 L CA 1.121 55.496 54.840 -0.775 0.000 0.951 47 L CB 0.634 42.292 42.059 -0.670 0.000 1.226 47 L HN 0.599 nan 8.230 nan 0.000 0.489 48 S N 2.738 118.337 115.700 -0.169 0.000 2.421 48 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 48 S C 0.094 174.747 174.600 0.088 0.000 1.035 48 S CA 0.752 58.972 58.200 0.033 0.000 0.953 48 S CB -0.044 63.256 63.200 0.167 0.000 0.810 48 S HN 0.894 nan 8.310 nan 0.000 0.497 49 D N -0.724 119.740 120.400 0.106 0.000 2.706 49 D HA 0.341 4.981 4.640 -0.000 0.000 0.229 49 D C -1.670 174.776 176.300 0.243 0.000 1.145 49 D CA -0.166 53.961 54.000 0.213 0.000 0.746 49 D CB 1.407 42.435 40.800 0.380 0.000 2.093 49 D HN 0.094 nan 8.370 nan 0.000 0.473 50 S N 2.614 118.436 115.700 0.203 0.000 2.536 50 S HA 0.920 5.390 4.470 -0.000 0.000 0.298 50 S C -1.774 172.960 174.600 0.222 0.000 1.083 50 S CA -0.559 57.703 58.200 0.103 0.000 0.995 50 S CB 0.689 63.910 63.200 0.034 0.000 1.058 50 S HN 0.580 nan 8.310 nan 0.000 0.488 51 W N 3.714 124.865 121.300 -0.249 0.000 3.901 51 W HA 0.426 5.086 4.660 -0.000 0.000 0.274 51 W C -1.286 174.817 176.519 -0.692 0.000 1.278 51 W CA -0.844 56.269 57.345 -0.388 0.000 1.235 51 W CB 0.358 29.654 29.460 -0.272 0.000 1.261 51 W HN 0.784 nan 8.180 nan 0.000 0.546 52 R N 2.865 122.868 120.500 -0.828 0.000 2.480 52 R HA 0.298 4.638 4.340 -0.000 0.000 0.303 52 R C 0.578 176.671 176.300 -0.346 0.000 0.985 52 R CA 1.387 57.027 56.100 -0.766 0.000 1.051 52 R CB 0.873 30.998 30.300 -0.291 0.000 0.935 52 R HN 0.868 nan 8.270 nan 0.000 0.410 53 A N 5.101 127.646 122.820 -0.459 0.000 1.970 53 A HA 0.157 4.477 4.320 -0.000 0.000 0.204 53 A C 0.235 177.733 177.584 -0.142 0.000 1.325 53 A CA 0.379 52.195 52.037 -0.369 0.000 0.767 53 A CB 0.170 18.642 19.000 -0.879 0.000 0.949 53 A HN 0.738 nan 8.150 nan 0.000 0.481 54 H N -1.043 118.081 119.070 0.089 0.000 2.812 54 H HA 0.335 4.891 4.556 -0.000 0.000 0.355 54 H C -0.333 175.038 175.328 0.071 0.000 1.207 54 H CA -0.563 55.544 56.048 0.099 0.000 1.217 54 H CB 1.245 31.036 29.762 0.049 0.000 1.874 54 H HN 0.209 nan 8.280 nan 0.000 0.581 55 D N -0.356 120.172 120.400 0.212 0.000 2.240 55 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 55 D C 1.084 177.450 176.300 0.110 0.000 0.963 55 D CA 0.693 54.772 54.000 0.132 0.000 0.863 55 D CB 0.788 41.649 40.800 0.101 0.000 0.973 55 D HN 0.196 nan 8.370 nan 0.000 0.501 56 S N -0.636 115.128 115.700 0.106 0.000 2.561 56 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 56 S C -0.073 174.582 174.600 0.091 0.000 1.123 56 S CA -0.523 57.730 58.200 0.090 0.000 1.011 56 S CB 0.906 64.159 63.200 0.089 0.000 1.244 56 S HN -0.091 nan 8.310 nan 0.000 0.503 57 S N 1.157 116.923 115.700 0.110 0.000 2.505 57 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 57 S C -0.271 174.237 174.600 -0.154 0.000 1.274 57 S CA -0.325 57.911 58.200 0.060 0.000 1.053 57 S CB -0.144 63.178 63.200 0.205 0.000 0.919 57 S HN 0.462 nan 8.310 nan 0.000 0.490 58 I N 3.270 123.764 120.570 -0.128 0.000 2.365 58 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 58 I C 0.546 176.441 176.117 -0.370 0.000 1.004 58 I CA -0.310 60.874 61.300 -0.194 0.000 1.311 58 I CB 1.238 39.221 38.000 -0.028 0.000 1.401 58 I HN 0.430 nan 8.210 nan 0.000 0.491 59 V N 4.800 124.415 119.914 -0.498 0.000 3.539 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.262 59 V C 0.544 176.494 176.094 -0.239 0.000 1.381 59 V CA 0.204 62.172 62.300 -0.554 0.000 1.060 59 V CB 0.669 31.987 31.823 -0.841 0.000 0.842 59 V HN 0.805 nan 8.190 nan 0.000 0.445 60 A N 0.436 123.146 122.820 -0.184 0.000 2.454 60 A HA 0.931 5.251 4.320 -0.000 0.000 0.302 60 A C -1.146 176.404 177.584 -0.057 0.000 1.079 60 A CA -0.470 51.518 52.037 -0.082 0.000 0.731 60 A CB 2.011 20.971 19.000 -0.067 0.000 1.299 60 A HN 0.188 nan 8.150 nan 0.000 0.413 61 I N -0.137 120.425 120.570 -0.014 0.000 3.093 61 I HA 0.651 4.821 4.170 -0.000 0.000 0.308 61 I C -1.637 174.516 176.117 0.060 0.000 1.303 61 I CA -0.602 60.685 61.300 -0.022 0.000 0.975 61 I CB 2.867 40.824 38.000 -0.073 0.000 1.286 61 I HN 0.664 nan 8.210 nan 0.000 0.459 62 D N 1.442 121.882 120.400 0.066 0.000 2.721 62 D HA 0.344 4.984 4.640 -0.000 0.000 0.221 62 D C -1.710 174.819 176.300 0.382 0.000 1.208 62 D CA -0.270 53.894 54.000 0.273 0.000 0.755 62 D CB 1.223 42.191 40.800 0.280 0.000 1.732 62 D HN 0.284 nan 8.370 nan 0.000 0.490 63 W N 2.214 123.759 121.300 0.408 0.000 2.030 63 W HA 0.735 5.395 4.660 -0.000 0.000 0.371 63 W C 0.449 177.162 176.519 0.325 0.000 1.456 63 W CA -0.420 57.161 57.345 0.394 0.000 1.570 63 W CB 0.546 30.210 29.460 0.339 0.000 1.249 63 W HN 0.436 nan 8.180 nan 0.000 0.677 64 A N 0.402 123.405 122.820 0.305 0.000 2.371 64 A HA 0.590 4.910 4.320 -0.000 0.000 0.311 64 A C -0.500 177.129 177.584 0.075 0.000 1.068 64 A CA -0.792 51.134 52.037 -0.184 0.000 0.744 64 A CB 0.701 19.221 19.000 -0.800 0.000 1.239 64 A HN 0.438 nan 8.150 nan 0.000 0.435 65 S N 3.204 118.925 115.700 0.035 0.000 3.116 65 S HA 0.005 4.474 4.470 -0.000 0.000 0.367 65 S C -1.562 172.996 174.600 -0.070 0.000 1.202 65 S CA 0.283 58.433 58.200 -0.084 0.000 1.018 65 S CB 0.169 63.278 63.200 -0.151 0.000 0.726 65 S HN 0.551 nan 8.310 nan 0.000 0.506 66 P HA -0.161 nan 4.420 nan 0.000 0.224 66 P C 1.123 178.379 177.300 -0.073 0.000 1.142 66 P CA 0.908 64.019 63.100 0.018 0.000 0.778 66 P CB -0.028 31.752 31.700 0.132 0.000 0.764 67 E N -2.211 117.841 120.200 -0.247 0.000 2.511 67 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 67 E C 0.389 176.720 176.600 -0.449 0.000 1.066 67 E CA 0.696 56.881 56.400 -0.360 0.000 0.871 67 E CB -0.444 28.955 29.700 -0.502 0.000 0.863 67 E HN 0.305 nan 8.360 nan 0.000 0.520 68 Y N 0.311 120.575 120.300 -0.060 0.000 2.588 68 Y HA 0.379 4.929 4.550 -0.000 0.000 0.247 68 Y C 1.032 176.924 175.900 -0.012 0.000 1.157 68 Y CA 0.128 58.195 58.100 -0.055 0.000 1.215 68 Y CB 1.513 39.917 38.460 -0.093 0.000 1.245 68 Y HN 0.252 nan 8.280 nan 0.000 0.534 69 G N 0.679 109.550 108.800 0.120 0.000 2.447 69 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 69 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 69 G C -0.831 174.177 174.900 0.180 0.000 1.261 69 G CA -1.165 44.007 45.100 0.119 0.000 1.000 69 G HN -0.044 nan 8.290 nan 0.000 0.515 70 R N 0.390 121.004 120.500 0.191 0.000 2.666 70 R HA 0.416 4.756 4.340 -0.000 0.000 0.275 70 R C -0.218 176.331 176.300 0.414 0.000 1.266 70 R CA -0.257 56.035 56.100 0.320 0.000 1.401 70 R CB -0.279 30.140 30.300 0.199 0.000 1.145 70 R HN 0.452 nan 8.270 nan 0.000 0.581 71 I N 3.880 124.703 120.570 0.421 0.000 2.359 71 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 71 I C 0.359 176.733 176.117 0.428 0.000 1.018 71 I CA -0.508 61.046 61.300 0.423 0.000 1.173 71 I CB 1.390 39.566 38.000 0.294 0.000 1.326 71 I HN 0.176 nan 8.210 nan 0.000 0.462 72 I N 5.478 126.279 120.570 0.386 0.000 2.365 72 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 72 I C 0.462 176.765 176.117 0.311 0.000 1.004 72 I CA -0.226 61.102 61.300 0.048 0.000 1.311 72 I CB 1.582 39.287 38.000 -0.491 0.000 1.401 72 I HN 0.600 nan 8.210 nan 0.000 0.491 73 A N 5.036 128.012 122.820 0.260 0.000 2.340 73 A HA 0.848 5.168 4.320 -0.000 0.000 0.331 73 A C -0.441 177.199 177.584 0.093 0.000 1.140 73 A CA -0.431 51.706 52.037 0.166 0.000 0.801 73 A CB 1.389 20.293 19.000 -0.161 0.000 1.234 73 A HN 0.710 nan 8.150 nan 0.000 0.469 74 S N -0.037 115.768 115.700 0.174 0.000 2.546 74 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 74 S C -0.597 174.098 174.600 0.158 0.000 1.121 74 S CA -0.087 58.227 58.200 0.189 0.000 0.887 74 S CB 1.583 64.980 63.200 0.328 0.000 1.094 74 S HN 2.095 nan 8.310 nan 0.000 0.474 75 A N 1.131 123.929 122.820 -0.037 0.000 2.374 75 A HA 0.958 5.278 4.320 -0.000 0.000 0.317 75 A C -0.132 177.207 177.584 -0.409 0.000 1.094 75 A CA -0.697 51.203 52.037 -0.230 0.000 0.765 75 A CB 1.811 20.695 19.000 -0.194 0.000 1.268 75 A HN 1.378 nan 8.150 nan 0.000 0.438 76 S N -0.692 114.672 115.700 -0.560 0.000 2.720 76 S HA 0.559 5.029 4.470 -0.000 0.000 0.287 76 S C -0.533 173.819 174.600 -0.414 0.000 1.168 76 S CA -0.306 57.562 58.200 -0.553 0.000 0.832 76 S CB 0.505 63.328 63.200 -0.629 0.000 1.166 76 S HN 0.552 nan 8.310 nan 0.000 0.493 77 Y N 1.477 121.608 120.300 -0.282 0.000 2.578 77 Y HA 0.101 4.651 4.550 -0.000 0.000 0.297 77 Y C 1.298 177.105 175.900 -0.155 0.000 1.176 77 Y CA 0.586 58.548 58.100 -0.230 0.000 1.315 77 Y CB -0.460 37.877 38.460 -0.204 0.000 1.031 77 Y HN 0.699 nan 8.280 nan 0.000 0.524 78 D N -1.118 119.265 120.400 -0.029 0.000 2.344 78 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 78 D C 0.394 176.668 176.300 -0.043 0.000 1.159 78 D CA 0.021 54.009 54.000 -0.020 0.000 0.859 78 D CB -0.515 40.279 40.800 -0.011 0.000 0.925 78 D HN 0.119 nan 8.370 nan 0.000 0.510 79 K N -1.248 119.124 120.400 -0.047 0.000 3.193 79 K HA -0.214 4.106 4.320 -0.000 0.000 0.294 79 K C -0.248 176.312 176.600 -0.067 0.000 1.185 79 K CA 1.345 57.605 56.287 -0.045 0.000 0.866 79 K CB -2.550 29.940 32.500 -0.017 0.000 1.227 79 K HN 0.625 nan 8.250 nan 0.000 0.467 80 T N -3.501 110.985 114.554 -0.114 0.000 2.923 80 T HA 0.597 4.947 4.350 -0.000 0.000 0.311 80 T C -0.316 174.285 174.700 -0.165 0.000 1.183 80 T CA -0.945 61.092 62.100 -0.105 0.000 1.020 80 T CB 2.367 71.198 68.868 -0.061 0.000 1.165 80 T HN -0.080 nan 8.240 nan 0.000 0.482 81 V N 2.327 122.173 119.914 -0.113 0.000 2.612 81 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 81 V C -0.062 176.002 176.094 -0.050 0.000 1.046 81 V CA -0.728 61.517 62.300 -0.092 0.000 0.946 81 V CB 1.793 33.554 31.823 -0.104 0.000 1.003 81 V HN 0.920 nan 8.190 nan 0.000 0.459 82 K N 3.683 124.130 120.400 0.078 0.000 2.426 82 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 82 K C -1.564 174.868 176.600 -0.279 0.000 0.941 82 K CA -0.685 55.512 56.287 -0.151 0.000 0.808 82 K CB 2.465 34.868 32.500 -0.161 0.000 1.265 82 K HN 0.425 nan 8.250 nan 0.000 0.432 83 L N 1.406 122.319 121.223 -0.518 0.000 2.330 83 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 83 L C -1.413 175.189 176.870 -0.445 0.000 1.013 83 L CA -0.765 53.913 54.840 -0.270 0.000 0.816 83 L CB 1.142 43.124 42.059 -0.128 0.000 1.287 83 L HN 0.582 nan 8.230 nan 0.000 0.435 84 W N 1.198 122.618 121.300 0.200 0.000 2.802 84 W HA 0.380 5.040 4.660 -0.000 0.000 0.331 84 W C -0.473 176.302 176.519 0.426 0.000 1.021 84 W CA -0.499 57.013 57.345 0.278 0.000 1.259 84 W CB 0.948 30.591 29.460 0.305 0.000 1.323 84 W HN 0.334 nan 8.180 nan 0.000 0.432 85 E N 2.954 123.402 120.200 0.413 0.000 2.194 85 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 85 E C 0.019 176.612 176.600 -0.013 0.000 1.035 85 E CA -0.383 56.160 56.400 0.240 0.000 0.836 85 E CB 0.987 30.761 29.700 0.123 0.000 1.070 85 E HN 0.508 nan 8.360 nan 0.000 0.401 86 E N 3.865 123.816 120.200 -0.415 0.000 2.413 86 E HA -0.095 4.255 4.350 -0.000 0.000 0.263 86 E C -0.729 175.517 176.600 -0.591 0.000 1.015 86 E CA -0.063 55.613 56.400 -1.207 0.000 0.916 86 E CB 0.674 29.445 29.700 -1.548 0.000 0.947 86 E HN 0.474 nan 8.360 nan 0.000 0.440 87 D N 6.126 126.179 120.400 -0.580 0.000 2.467 87 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 87 D C -1.579 174.550 176.300 -0.285 0.000 1.103 87 D CA -2.083 51.725 54.000 -0.321 0.000 0.886 87 D CB 1.334 41.985 40.800 -0.248 0.000 1.025 87 D HN 0.351 nan 8.370 nan 0.000 0.514 88 P HA -0.109 nan 4.420 nan 0.000 0.218 88 P C 0.039 177.268 177.300 -0.118 0.000 1.148 88 P CA 0.843 63.849 63.100 -0.156 0.000 0.822 88 P CB 0.421 32.054 31.700 -0.112 0.000 0.784 89 D N 0.358 120.695 120.400 -0.106 0.000 3.060 89 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 89 D C 0.925 177.176 176.300 -0.081 0.000 1.274 89 D CA 0.299 54.251 54.000 -0.080 0.000 0.864 89 D CB 0.349 41.110 40.800 -0.065 0.000 1.073 89 D HN 0.280 nan 8.370 nan 0.000 0.473 90 Q N -0.066 119.677 119.800 -0.095 0.000 3.274 90 Q HA 0.346 4.686 4.340 -0.000 0.000 0.303 90 Q C 0.250 176.210 176.000 -0.065 0.000 1.005 90 Q CA -0.575 55.176 55.803 -0.086 0.000 0.831 90 Q CB 1.651 30.317 28.738 -0.120 0.000 1.538 90 Q HN 0.039 nan 8.270 nan 0.000 0.481 91 E N 1.001 121.169 120.200 -0.053 0.000 2.284 91 E HA 0.401 4.751 4.350 -0.000 0.000 0.255 91 E C -0.827 175.760 176.600 -0.022 0.000 1.052 91 E CA -0.328 56.053 56.400 -0.032 0.000 0.904 91 E CB 1.003 30.692 29.700 -0.020 0.000 1.217 91 E HN 0.352 nan 8.360 nan 0.000 0.438 92 E N -0.536 119.660 120.200 -0.006 0.000 2.238 92 E HA 0.312 4.662 4.350 -0.000 0.000 0.267 92 E C -0.447 176.161 176.600 0.013 0.000 0.887 92 E CA -0.610 55.797 56.400 0.012 0.000 0.769 92 E CB 1.571 31.275 29.700 0.007 0.000 1.187 92 E HN 0.578 nan 8.360 nan 0.000 0.416 93 C N 1.313 120.631 119.300 0.030 0.000 4.933 93 C HA -0.251 4.209 4.460 -0.000 0.000 0.249 93 C C 2.307 177.320 174.990 0.039 0.000 1.406 93 C CA 1.055 60.087 59.018 0.024 0.000 1.505 93 C CB -2.686 25.053 27.740 -0.002 0.000 1.870 93 C HN 0.965 nan 8.230 nan 0.000 0.651 94 S N 0.713 116.435 115.700 0.038 0.000 2.396 94 S HA 0.363 4.833 4.470 -0.000 0.000 0.204 94 S C 1.679 176.312 174.600 0.055 0.000 1.060 94 S CA 2.133 60.352 58.200 0.032 0.000 1.098 94 S CB -0.392 62.813 63.200 0.009 0.000 1.022 94 S HN 2.182 nan 8.310 nan 0.000 0.413 95 G N -0.021 108.811 108.800 0.054 0.000 2.935 95 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.213 95 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.213 95 G C 0.548 175.438 174.900 -0.017 0.000 0.984 95 G CA -0.202 44.944 45.100 0.076 0.000 0.790 95 G HN 0.449 nan 8.290 nan 0.000 0.538 96 R N 0.269 120.749 120.500 -0.033 0.000 2.702 96 R HA 0.381 4.721 4.340 -0.000 0.000 0.314 96 R C 1.602 177.830 176.300 -0.119 0.000 1.152 96 R CA -0.368 55.691 56.100 -0.068 0.000 1.097 96 R CB 0.267 30.542 30.300 -0.041 0.000 1.343 96 R HN 0.206 nan 8.270 nan 0.000 0.575 97 R N -0.316 120.092 120.500 -0.153 0.000 2.308 97 R HA 0.086 4.426 4.340 -0.000 0.000 0.202 97 R C -0.748 175.221 176.300 -0.552 0.000 0.898 97 R CA 0.420 56.358 56.100 -0.270 0.000 1.046 97 R CB 0.553 30.760 30.300 -0.154 0.000 1.026 97 R HN 0.058 nan 8.270 nan 0.000 0.512 98 W N 0.139 121.121 121.300 -0.530 0.000 2.998 98 W HA 0.451 5.111 4.660 -0.000 0.000 0.335 98 W C -0.976 175.413 176.519 -0.217 0.000 1.110 98 W CA -0.828 56.227 57.345 -0.482 0.000 1.230 98 W CB 1.117 29.956 29.460 -1.035 0.000 1.405 98 W HN -0.178 nan 8.180 nan 0.000 0.493 99 N N 1.733 120.555 118.700 0.204 0.000 2.384 99 N HA 0.329 5.069 4.740 -0.000 0.000 0.301 99 N C -0.860 174.697 175.510 0.078 0.000 1.133 99 N CA -0.972 52.166 53.050 0.147 0.000 0.853 99 N CB 1.863 40.368 38.487 0.030 0.000 1.241 99 N HN 0.306 nan 8.380 nan 0.000 0.502 100 K N 1.959 122.259 120.400 -0.167 0.000 2.110 100 K HA 0.168 4.488 4.320 -0.000 0.000 0.260 100 K C 1.243 177.685 176.600 -0.264 0.000 1.126 100 K CA -0.057 55.910 56.287 -0.532 0.000 1.005 100 K CB 0.057 32.253 32.500 -0.506 0.000 1.336 100 K HN 0.387 nan 8.250 nan 0.000 0.369 101 L N 0.746 121.863 121.223 -0.177 0.000 2.263 101 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 101 L C 1.275 178.133 176.870 -0.019 0.000 1.111 101 L CA 0.741 55.570 54.840 -0.019 0.000 0.773 101 L CB -0.285 41.845 42.059 0.118 0.000 0.906 101 L HN 0.722 nan 8.230 nan 0.000 0.439 102 C N -2.687 116.531 119.300 -0.138 0.000 3.180 102 C HA 0.434 4.894 4.460 -0.000 0.000 0.334 102 C C -1.294 173.558 174.990 -0.230 0.000 1.399 102 C CA -0.667 58.279 59.018 -0.120 0.000 1.185 102 C CB 1.379 29.122 27.740 0.005 0.000 1.498 102 C HN 0.156 nan 8.230 nan 0.000 0.426 103 T N 2.296 116.729 114.554 -0.202 0.000 3.105 103 T HA 0.482 4.831 4.350 -0.000 0.000 0.321 103 T C -1.272 173.294 174.700 -0.223 0.000 1.135 103 T CA -0.298 61.679 62.100 -0.204 0.000 1.053 103 T CB 1.050 69.835 68.868 -0.137 0.000 1.133 103 T HN 0.609 nan 8.240 nan 0.000 0.463 104 L N 4.503 125.570 121.223 -0.261 0.000 2.353 104 L HA 0.351 4.691 4.340 -0.000 0.000 0.269 104 L C 1.605 178.394 176.870 -0.135 0.000 1.085 104 L CA -0.820 53.833 54.840 -0.312 0.000 0.938 104 L CB 0.056 41.818 42.059 -0.495 0.000 1.312 104 L HN 0.666 nan 8.230 nan 0.000 0.429 105 N N 0.220 118.861 118.700 -0.098 0.000 2.512 105 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 105 N C 0.635 176.137 175.510 -0.014 0.000 1.073 105 N CA 0.506 53.528 53.050 -0.046 0.000 0.911 105 N CB 0.099 38.562 38.487 -0.040 0.000 0.964 105 N HN 0.488 nan 8.380 nan 0.000 0.447 106 D N 1.040 121.447 120.400 0.013 0.000 2.149 106 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 106 D C 0.366 176.687 176.300 0.035 0.000 1.001 106 D CA 1.048 55.078 54.000 0.051 0.000 0.849 106 D CB -0.245 40.637 40.800 0.137 0.000 0.939 106 D HN 0.149 nan 8.370 nan 0.000 0.449 107 S N 0.477 116.198 115.700 0.034 0.000 2.506 107 S HA -0.039 4.431 4.470 -0.000 0.000 0.291 107 S C 0.860 175.453 174.600 -0.012 0.000 1.230 107 S CA -0.346 57.852 58.200 -0.003 0.000 1.107 107 S CB 0.092 63.279 63.200 -0.021 0.000 0.942 107 S HN 0.207 nan 8.310 nan 0.000 0.502 108 K N 3.592 123.984 120.400 -0.014 0.000 2.630 108 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 108 K C 0.620 177.214 176.600 -0.011 0.000 1.024 108 K CA -0.188 56.092 56.287 -0.011 0.000 1.157 108 K CB -0.245 32.249 32.500 -0.009 0.000 0.899 108 K HN 0.491 nan 8.250 nan 0.000 0.501 109 G N 0.388 109.180 108.800 -0.014 0.000 2.673 109 G HA2 0.216 4.175 3.960 -0.000 0.000 0.292 109 G HA3 0.216 4.175 3.960 -0.000 0.000 0.292 109 G C -1.223 173.683 174.900 0.009 0.000 1.450 109 G CA -0.985 44.114 45.100 -0.001 0.000 0.837 109 G HN 0.168 nan 8.290 nan 0.000 0.505 110 S N 0.101 115.835 115.700 0.057 0.000 2.544 110 S HA 0.312 4.782 4.470 -0.000 0.000 0.290 110 S C 0.483 175.136 174.600 0.087 0.000 1.276 110 S CA -0.297 57.965 58.200 0.105 0.000 1.075 110 S CB 0.405 63.745 63.200 0.233 0.000 0.849 110 S HN 0.555 nan 8.310 nan 0.000 0.494 111 L N 2.606 123.801 121.223 -0.047 0.000 2.439 111 L HA 0.321 4.661 4.340 -0.000 0.000 0.261 111 L C 0.556 177.317 176.870 -0.181 0.000 1.153 111 L CA -0.451 54.331 54.840 -0.098 0.000 0.808 111 L CB 0.342 42.306 42.059 -0.157 0.000 1.126 111 L HN 0.765 nan 8.230 nan 0.000 0.460 112 Y N -0.807 119.348 120.300 -0.241 0.000 2.652 112 Y HA 0.212 4.762 4.550 -0.000 0.000 0.275 112 Y C 0.832 176.650 175.900 -0.137 0.000 1.133 112 Y CA -0.077 57.915 58.100 -0.181 0.000 1.246 112 Y CB 1.052 39.496 38.460 -0.027 0.000 1.334 112 Y HN 0.545 nan 8.280 nan 0.000 0.493 113 S N -0.219 115.503 115.700 0.037 0.000 2.543 113 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 113 S C -2.132 172.457 174.600 -0.018 0.000 1.148 113 S CA -0.576 57.635 58.200 0.018 0.000 0.914 113 S CB 1.354 64.607 63.200 0.087 0.000 1.096 113 S HN -0.086 nan 8.310 nan 0.000 0.471 114 V N 5.541 125.438 119.914 -0.029 0.000 2.623 114 V HA 0.784 4.903 4.120 -0.000 0.000 0.304 114 V C -1.782 174.299 176.094 -0.022 0.000 1.054 114 V CA -0.461 61.806 62.300 -0.055 0.000 0.882 114 V CB 1.679 33.427 31.823 -0.125 0.000 1.002 114 V HN 0.834 nan 8.190 nan 0.000 0.424 115 K N 5.709 126.145 120.400 0.059 0.000 2.427 115 K HA 0.510 4.829 4.320 -0.000 0.000 0.252 115 K C -1.087 175.657 176.600 0.241 0.000 0.931 115 K CA -0.428 55.968 56.287 0.182 0.000 0.793 115 K CB 2.118 34.818 32.500 0.334 0.000 1.211 115 K HN 0.573 nan 8.250 nan 0.000 0.426 116 F N 1.500 121.561 119.950 0.184 0.000 2.484 116 F HA 0.205 4.732 4.527 -0.000 0.000 0.360 116 F C 1.319 176.883 175.800 -0.393 0.000 1.101 116 F CA 0.006 58.007 58.000 0.002 0.000 1.251 116 F CB 0.584 39.612 39.000 0.047 0.000 1.132 116 F HN 0.574 nan 8.300 nan 0.000 0.570 117 A N 5.573 127.925 122.820 -0.781 0.000 2.386 117 A HA 0.397 4.717 4.320 -0.000 0.000 0.246 117 A C -2.281 174.868 177.584 -0.725 0.000 1.089 117 A CA -1.267 49.610 52.037 -1.935 0.000 0.790 117 A CB -0.545 17.055 19.000 -2.334 0.000 1.042 117 A HN 0.517 nan 8.150 nan 0.000 0.497 118 P HA 0.140 nan 4.420 nan 0.000 0.268 118 P C 0.686 177.888 177.300 -0.165 0.000 1.208 118 P CA 0.781 63.778 63.100 -0.172 0.000 0.777 118 P CB 0.602 32.309 31.700 0.011 0.000 0.875 119 A N 3.073 125.889 122.820 -0.006 0.000 1.972 119 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 119 A C 1.793 179.404 177.584 0.044 0.000 1.169 119 A CA 1.578 53.653 52.037 0.064 0.000 0.635 119 A CB -1.510 17.490 19.000 0.000 0.000 0.810 119 A HN 0.789 nan 8.150 nan 0.000 0.446 120 H N -0.604 118.426 119.070 -0.066 0.000 2.545 120 H HA 0.079 4.635 4.556 -0.000 0.000 0.282 120 H C 1.421 176.730 175.328 -0.032 0.000 1.020 120 H CA 1.274 57.289 56.048 -0.056 0.000 1.243 120 H CB -0.478 29.227 29.762 -0.096 0.000 1.377 120 H HN 0.480 nan 8.280 nan 0.000 0.581 121 L N -0.321 120.595 121.223 -0.511 0.000 2.463 121 L HA 0.305 4.644 4.340 -0.000 0.000 0.219 121 L C 1.324 178.088 176.870 -0.177 0.000 1.088 121 L CA 0.440 55.054 54.840 -0.378 0.000 0.849 121 L CB 0.353 42.132 42.059 -0.467 0.000 1.012 121 L HN 0.615 nan 8.230 nan 0.000 0.468 122 G N 0.183 108.913 108.800 -0.116 0.000 2.250 122 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.252 122 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.252 122 G C -1.743 172.981 174.900 -0.294 0.000 1.325 122 G CA -0.674 44.377 45.100 -0.082 0.000 1.091 122 G HN -0.146 nan 8.290 nan 0.000 0.476 123 L N 1.330 122.243 121.223 -0.517 0.000 2.417 123 L HA 0.734 5.074 4.340 -0.000 0.000 0.258 123 L C 0.283 177.120 176.870 -0.054 0.000 1.088 123 L CA -0.258 54.224 54.840 -0.596 0.000 0.975 123 L CB 0.193 41.688 42.059 -0.940 0.000 1.341 123 L HN 0.624 nan 8.230 nan 0.000 0.431 124 K N 2.897 123.325 120.400 0.046 0.000 2.306 124 K HA 0.882 5.201 4.320 -0.000 0.000 0.236 124 K C -1.646 175.126 176.600 0.288 0.000 1.013 124 K CA -0.943 55.453 56.287 0.182 0.000 0.857 124 K CB 1.867 34.331 32.500 -0.059 0.000 1.214 124 K HN 0.394 nan 8.250 nan 0.000 0.449 125 L N -1.726 119.656 121.223 0.265 0.000 2.612 125 L HA 0.770 5.110 4.340 -0.000 0.000 0.256 125 L C -1.709 175.310 176.870 0.248 0.000 0.949 125 L CA -0.710 54.231 54.840 0.167 0.000 0.867 125 L CB 1.455 43.356 42.059 -0.263 0.000 1.417 125 L HN 0.577 nan 8.230 nan 0.000 0.414 126 A N 1.035 124.046 122.820 0.318 0.000 2.354 126 A HA 1.011 5.331 4.320 -0.000 0.000 0.321 126 A C -0.415 177.148 177.584 -0.036 0.000 1.125 126 A CA -0.025 52.068 52.037 0.093 0.000 0.799 126 A CB 1.499 20.491 19.000 -0.012 0.000 1.293 126 A HN 2.127 nan 8.150 nan 0.000 0.452 127 C N 0.347 119.573 119.300 -0.124 0.000 2.931 127 C HA 0.715 5.175 4.460 -0.000 0.000 0.370 127 C C -1.460 173.447 174.990 -0.138 0.000 1.071 127 C CA -0.782 58.167 59.018 -0.114 0.000 1.266 127 C CB -0.018 27.660 27.740 -0.103 0.000 1.691 127 C HN 1.063 nan 8.230 nan 0.000 0.511 128 L N 3.732 124.883 121.223 -0.120 0.000 2.313 128 L HA 0.899 5.239 4.340 -0.000 0.000 0.283 128 L C 0.471 177.183 176.870 -0.264 0.000 1.013 128 L CA 0.488 55.224 54.840 -0.173 0.000 0.816 128 L CB 1.472 43.465 42.059 -0.111 0.000 1.236 128 L HN 1.206 nan 8.230 nan 0.000 0.419 129 G N 2.385 110.992 108.800 -0.321 0.000 2.642 129 G HA2 0.125 4.085 3.960 -0.000 0.000 0.291 129 G HA3 0.125 4.085 3.960 -0.000 0.000 0.291 129 G C 0.370 174.884 174.900 -0.644 0.000 1.345 129 G CA -0.355 44.554 45.100 -0.318 0.000 1.043 129 G HN 0.670 nan 8.290 nan 0.000 0.528 130 N N -0.016 118.483 118.700 -0.336 0.000 2.409 130 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 130 N C 1.245 176.677 175.510 -0.129 0.000 1.032 130 N CA 1.285 54.164 53.050 -0.285 0.000 0.898 130 N CB 0.037 38.579 38.487 0.091 0.000 0.971 130 N HN 0.552 nan 8.380 nan 0.000 0.441 131 D N -0.304 120.026 120.400 -0.116 0.000 2.378 131 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 131 D C 1.046 177.317 176.300 -0.048 0.000 1.012 131 D CA 0.665 54.633 54.000 -0.053 0.000 0.905 131 D CB -0.885 39.887 40.800 -0.047 0.000 0.895 131 D HN 0.202 nan 8.370 nan 0.000 0.532 132 G N 0.633 109.378 108.800 -0.090 0.000 2.273 132 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 132 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 132 G C -0.019 174.858 174.900 -0.039 0.000 1.047 132 G CA 0.307 45.403 45.100 -0.007 0.000 0.869 132 G HN 0.497 nan 8.290 nan 0.000 0.502 133 I N -0.280 120.232 120.570 -0.097 0.000 2.418 133 I HA 0.448 4.617 4.170 -0.000 0.000 0.287 133 I C 0.188 176.221 176.117 -0.141 0.000 1.008 133 I CA -1.203 60.037 61.300 -0.101 0.000 1.104 133 I CB 1.621 39.568 38.000 -0.089 0.000 1.264 133 I HN 0.053 nan 8.210 nan 0.000 0.438 134 L N 7.522 128.649 121.223 -0.161 0.000 2.395 134 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 134 L C -0.346 176.377 176.870 -0.244 0.000 1.133 134 L CA 0.324 55.039 54.840 -0.208 0.000 0.812 134 L CB 0.450 42.350 42.059 -0.265 0.000 1.125 134 L HN 0.539 nan 8.230 nan 0.000 0.452 135 R N 5.460 125.782 120.500 -0.297 0.000 2.533 135 R HA 0.532 4.872 4.340 -0.000 0.000 0.288 135 R C -1.610 174.377 176.300 -0.521 0.000 1.039 135 R CA -0.720 55.125 56.100 -0.425 0.000 0.909 135 R CB 1.387 31.385 30.300 -0.504 0.000 1.195 135 R HN 0.537 nan 8.270 nan 0.000 0.438 136 L N 4.258 125.226 121.223 -0.425 0.000 2.276 136 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 136 L C -1.005 175.752 176.870 -0.188 0.000 1.024 136 L CA -0.832 53.871 54.840 -0.229 0.000 0.826 136 L CB 0.488 42.528 42.059 -0.033 0.000 1.211 136 L HN 0.453 nan 8.230 nan 0.000 0.422 137 Y N 1.842 122.211 120.300 0.115 0.000 2.457 137 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 137 Y C -0.018 176.122 175.900 0.401 0.000 1.119 137 Y CA -1.613 56.605 58.100 0.197 0.000 1.143 137 Y CB 1.540 40.054 38.460 0.089 0.000 1.230 137 Y HN 0.510 nan 8.280 nan 0.000 0.469 138 D N -0.083 120.727 120.400 0.685 0.000 2.726 138 D HA 0.310 4.950 4.640 -0.000 0.000 0.203 138 D C -1.265 175.009 176.300 -0.043 0.000 1.297 138 D CA -0.701 53.563 54.000 0.439 0.000 0.863 138 D CB 1.001 41.904 40.800 0.172 0.000 1.669 138 D HN 0.637 nan 8.370 nan 0.000 0.561 139 A N 2.704 125.027 122.820 -0.829 0.000 2.639 139 A HA 0.149 4.469 4.320 -0.000 0.000 0.295 139 A C 1.524 178.835 177.584 -0.456 0.000 1.443 139 A CA -0.429 51.073 52.037 -0.892 0.000 1.117 139 A CB -0.401 17.760 19.000 -1.399 0.000 1.098 139 A HN 0.604 nan 8.150 nan 0.000 0.552 140 L N 1.568 122.644 121.223 -0.244 0.000 2.123 140 L HA -0.189 4.151 4.340 -0.000 0.000 0.217 140 L C 1.281 178.054 176.870 -0.161 0.000 1.081 140 L CA 2.240 56.989 54.840 -0.152 0.000 0.772 140 L CB -0.065 41.941 42.059 -0.088 0.000 0.890 140 L HN 0.770 nan 8.230 nan 0.000 0.437 141 E N -1.221 118.864 120.200 -0.191 0.000 2.102 141 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 141 E C -1.819 174.668 176.600 -0.188 0.000 0.894 141 E CA -1.940 54.369 56.400 -0.152 0.000 0.746 141 E CB 1.335 30.966 29.700 -0.115 0.000 1.129 141 E HN 0.051 nan 8.360 nan 0.000 0.416 142 P HA -0.210 nan 4.420 nan 0.000 0.220 142 P C 1.000 178.251 177.300 -0.082 0.000 1.144 142 P CA 1.252 64.279 63.100 -0.122 0.000 0.800 142 P CB 0.252 31.958 31.700 0.011 0.000 0.772 143 S N -1.996 113.659 115.700 -0.074 0.000 2.387 143 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 143 S C 1.137 175.696 174.600 -0.068 0.000 1.026 143 S CA 0.750 58.917 58.200 -0.055 0.000 0.972 143 S CB -0.723 62.450 63.200 -0.045 0.000 0.814 143 S HN 0.128 nan 8.310 nan 0.000 0.477 144 D N 1.412 121.750 120.400 -0.102 0.000 2.485 144 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 144 D C -0.743 175.464 176.300 -0.155 0.000 1.112 144 D CA -0.474 53.464 54.000 -0.102 0.000 0.911 144 D CB 0.485 41.227 40.800 -0.097 0.000 1.019 144 D HN 0.135 nan 8.370 nan 0.000 0.516 145 L N 4.313 125.473 121.223 -0.104 0.000 2.821 145 L HA 0.242 4.582 4.340 -0.000 0.000 0.239 145 L C 1.829 178.708 176.870 0.016 0.000 1.391 145 L CA 0.165 54.948 54.840 -0.094 0.000 1.231 145 L CB -0.305 41.763 42.059 0.015 0.000 1.598 145 L HN 0.242 nan 8.230 nan 0.000 0.428 146 R N -1.366 119.106 120.500 -0.047 0.000 2.635 146 R HA 0.194 4.534 4.340 -0.000 0.000 0.241 146 R C 0.224 176.571 176.300 0.078 0.000 0.941 146 R CA 0.254 56.394 56.100 0.065 0.000 1.014 146 R CB 0.755 31.066 30.300 0.019 0.000 1.517 146 R HN 0.406 nan 8.270 nan 0.000 0.594 147 S N 0.287 115.936 115.700 -0.085 0.000 2.461 147 S HA 0.443 4.913 4.470 -0.000 0.000 0.322 147 S C -0.957 173.545 174.600 -0.163 0.000 1.063 147 S CA -0.774 57.394 58.200 -0.053 0.000 1.120 147 S CB 0.360 63.518 63.200 -0.070 0.000 0.968 147 S HN 0.117 nan 8.310 nan 0.000 0.467 148 W N 1.924 123.181 121.300 -0.072 0.000 2.520 148 W HA 0.565 5.225 4.660 -0.000 0.000 0.323 148 W C 0.238 176.737 176.519 -0.033 0.000 1.062 148 W CA -0.478 56.837 57.345 -0.050 0.000 1.215 148 W CB 1.626 31.033 29.460 -0.089 0.000 1.340 148 W HN 0.520 nan 8.180 nan 0.000 0.516 149 T N 2.609 117.299 114.554 0.226 0.000 2.948 149 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 149 T C -0.580 174.298 174.700 0.297 0.000 1.019 149 T CA -0.880 61.328 62.100 0.180 0.000 1.013 149 T CB 1.021 69.944 68.868 0.091 0.000 1.117 149 T HN 0.216 nan 8.240 nan 0.000 0.533 150 L N 2.374 123.738 121.223 0.235 0.000 2.328 150 L HA 0.199 4.539 4.340 -0.000 0.000 0.280 150 L C 1.370 178.299 176.870 0.098 0.000 1.111 150 L CA -0.161 54.817 54.840 0.230 0.000 0.909 150 L CB 0.243 42.413 42.059 0.184 0.000 1.277 150 L HN 0.831 nan 8.230 nan 0.000 0.433 151 T N 0.954 115.556 114.554 0.079 0.000 2.564 151 T HA -0.056 4.294 4.350 -0.000 0.000 0.259 151 T C 0.688 175.375 174.700 -0.021 0.000 1.087 151 T CA 0.997 63.116 62.100 0.031 0.000 1.184 151 T CB 0.168 69.063 68.868 0.044 0.000 0.864 151 T HN 0.517 nan 8.240 nan 0.000 0.403 152 S N 0.217 115.877 115.700 -0.067 0.000 2.600 152 S HA 0.569 5.039 4.470 -0.000 0.000 0.300 152 S C -0.729 173.778 174.600 -0.155 0.000 1.087 152 S CA -0.770 57.363 58.200 -0.113 0.000 0.965 152 S CB 2.418 65.533 63.200 -0.142 0.000 1.089 152 S HN 0.456 nan 8.310 nan 0.000 0.496 153 E N 1.915 122.024 120.200 -0.152 0.000 2.768 153 E HA 0.228 4.578 4.350 -0.000 0.000 0.290 153 E C -1.273 175.234 176.600 -0.155 0.000 1.100 153 E CA -0.315 55.992 56.400 -0.155 0.000 0.768 153 E CB 0.346 29.984 29.700 -0.103 0.000 1.501 153 E HN 0.444 nan 8.360 nan 0.000 0.384 154 M N 1.916 121.389 119.600 -0.211 0.000 2.409 154 M HA 0.412 4.892 4.480 -0.000 0.000 0.329 154 M C -0.176 176.035 176.300 -0.149 0.000 1.180 154 M CA -0.466 54.709 55.300 -0.209 0.000 1.053 154 M CB 1.471 33.846 32.600 -0.376 0.000 1.586 154 M HN 0.202 nan 8.290 nan 0.000 0.461 155 K N 1.233 121.583 120.400 -0.084 0.000 2.274 155 K HA 0.444 4.764 4.320 -0.000 0.000 0.262 155 K C 0.101 176.708 176.600 0.012 0.000 0.961 155 K CA -0.401 55.863 56.287 -0.039 0.000 0.833 155 K CB 1.969 34.454 32.500 -0.025 0.000 1.102 155 K HN 0.469 nan 8.250 nan 0.000 0.436 156 V N 4.499 124.435 119.914 0.037 0.000 2.261 156 V HA 0.029 4.149 4.120 -0.000 0.000 0.235 156 V C 1.066 177.193 176.094 0.055 0.000 1.044 156 V CA 0.995 63.346 62.300 0.086 0.000 1.007 156 V CB -0.249 31.637 31.823 0.105 0.000 0.647 156 V HN 0.721 nan 8.190 nan 0.000 0.462 157 L N -2.274 118.977 121.223 0.047 0.000 2.852 157 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 157 L C -0.085 176.803 176.870 0.030 0.000 1.033 157 L CA -0.378 54.478 54.840 0.027 0.000 1.029 157 L CB 1.805 43.870 42.059 0.009 0.000 1.598 157 L HN 0.319 nan 8.230 nan 0.000 0.358 158 S N -0.166 115.543 115.700 0.016 0.000 2.606 158 S HA 0.409 4.879 4.470 -0.000 0.000 0.257 158 S C -0.303 174.315 174.600 0.030 0.000 1.327 158 S CA -0.141 58.069 58.200 0.016 0.000 0.984 158 S CB 0.563 63.764 63.200 0.002 0.000 0.941 158 S HN 0.321 nan 8.310 nan 0.000 0.576 159 I N 1.538 122.125 120.570 0.028 0.000 2.953 159 I HA 0.311 4.481 4.170 -0.000 0.000 0.325 159 I C -1.639 174.491 176.117 0.021 0.000 1.421 159 I CA -1.201 60.124 61.300 0.043 0.000 0.845 159 I CB -0.087 37.947 38.000 0.056 0.000 2.186 159 I HN 0.615 nan 8.210 nan 0.000 0.604 168 D N 0.570 120.628 120.400 -0.570 0.000 2.753 168 D HA 0.787 5.427 4.640 -0.000 0.000 0.224 168 D C -1.498 174.353 176.300 -0.747 0.000 1.213 168 D CA -0.166 53.586 54.000 -0.414 0.000 0.833 168 D CB 1.831 42.526 40.800 -0.176 0.000 1.607 168 D HN 0.379 nan 8.370 nan 0.000 0.463 169 F N 0.320 120.147 119.950 -0.205 0.000 2.726 169 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 169 F C 0.038 175.828 175.800 -0.017 0.000 1.140 169 F CA -0.492 57.426 58.000 -0.137 0.000 0.964 169 F CB 1.434 40.327 39.000 -0.179 0.000 1.399 169 F HN 0.641 nan 8.300 nan 0.000 0.491 170 C N 0.053 119.475 119.300 0.204 0.000 2.753 170 C HA 0.731 5.190 4.460 -0.000 0.000 0.305 170 C C -1.824 173.213 174.990 0.079 0.000 1.253 170 C CA -1.808 57.287 59.018 0.128 0.000 1.206 170 C CB 0.343 28.146 27.740 0.106 0.000 1.276 170 C HN 1.249 nan 8.230 nan 0.000 0.477 171 L N -1.437 119.828 121.223 0.072 0.000 2.892 171 L HA 0.983 5.323 4.340 -0.000 0.000 0.269 171 L C -0.681 176.245 176.870 0.093 0.000 1.058 171 L CA -0.341 54.525 54.840 0.043 0.000 0.923 171 L CB 1.333 43.374 42.059 -0.030 0.000 1.518 171 L HN 1.327 nan 8.230 nan 0.000 0.402 172 S N -0.747 115.009 115.700 0.094 0.000 2.584 172 S HA 0.560 5.030 4.470 -0.000 0.000 0.280 172 S C -1.451 173.263 174.600 0.190 0.000 1.162 172 S CA -0.585 57.744 58.200 0.216 0.000 0.951 172 S CB 0.708 64.088 63.200 0.300 0.000 1.108 172 S HN 0.590 nan 8.310 nan 0.000 0.464 173 W N 2.450 123.792 121.300 0.070 0.000 1.716 173 W HA 0.455 5.115 4.660 -0.000 0.000 0.389 173 W C 0.918 177.195 176.519 -0.403 0.000 1.745 173 W CA -0.380 56.898 57.345 -0.111 0.000 1.911 173 W CB 0.132 29.539 29.460 -0.088 0.000 1.416 173 W HN 0.662 nan 8.180 nan 0.000 0.750 174 C N 3.379 122.393 119.300 -0.478 0.000 2.250 174 C HA 0.337 4.797 4.460 -0.000 0.000 0.319 174 C C -0.980 173.746 174.990 -0.441 0.000 1.124 174 C CA -2.233 56.053 59.018 -1.219 0.000 1.527 174 C CB -0.911 25.849 27.740 -1.634 0.000 2.001 174 C HN 0.355 nan 8.230 nan 0.000 0.435 175 P HA -0.154 nan 4.420 nan 0.000 0.217 175 P C 0.732 177.940 177.300 -0.154 0.000 1.162 175 P CA 1.264 64.309 63.100 -0.090 0.000 0.901 175 P CB -0.013 31.666 31.700 -0.034 0.000 0.793 176 S N -0.311 115.259 115.700 -0.216 0.000 3.298 176 S HA -0.182 4.288 4.470 -0.000 0.000 0.389 176 S C 1.440 175.729 174.600 -0.519 0.000 1.186 176 S CA -0.017 58.005 58.200 -0.295 0.000 1.034 176 S CB -0.350 62.718 63.200 -0.219 0.000 0.735 176 S HN 0.060 nan 8.310 nan 0.000 0.510 177 R N 3.499 123.498 120.500 -0.834 0.000 2.276 177 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 177 R C 0.055 175.827 176.300 -0.879 0.000 1.017 177 R CA 0.944 56.226 56.100 -1.362 0.000 1.010 177 R CB -0.077 29.510 30.300 -1.188 0.000 0.900 177 R HN 0.722 nan 8.270 nan 0.000 0.469 178 F N -0.550 119.267 119.950 -0.223 0.000 2.647 178 F HA 0.346 4.873 4.527 -0.000 0.000 0.300 178 F C 0.253 176.039 175.800 -0.023 0.000 1.106 178 F CA -0.389 57.583 58.000 -0.047 0.000 1.313 178 F CB 0.444 39.478 39.000 0.056 0.000 1.007 178 F HN -0.203 nan 8.300 nan 0.000 0.536 179 S N 1.456 117.145 115.700 -0.018 0.000 2.526 179 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 179 S C -2.698 171.903 174.600 0.002 0.000 1.092 179 S CA -1.666 56.460 58.200 -0.123 0.000 0.980 179 S CB 1.218 64.220 63.200 -0.330 0.000 1.048 179 S HN -0.109 nan 8.310 nan 0.000 0.483 180 P HA 0.000 nan 4.420 nan 0.000 0.261 180 P C -0.248 177.088 177.300 0.060 0.000 1.183 180 P CA 0.077 63.228 63.100 0.085 0.000 0.761 180 P CB 0.085 31.846 31.700 0.101 0.000 0.785 181 E N 4.343 124.596 120.200 0.090 0.000 2.829 181 E HA -0.115 4.235 4.350 -0.000 0.000 0.264 181 E C -0.331 176.302 176.600 0.056 0.000 0.922 181 E CA 0.567 57.017 56.400 0.083 0.000 0.960 181 E CB 0.161 29.918 29.700 0.095 0.000 0.918 181 E HN 0.444 nan 8.360 nan 0.000 0.497 182 K N 3.166 123.563 120.400 -0.005 0.000 2.568 182 K HA 0.528 4.848 4.320 -0.000 0.000 0.273 182 K C -1.760 174.716 176.600 -0.207 0.000 0.951 182 K CA -1.066 55.181 56.287 -0.066 0.000 0.854 182 K CB 1.074 33.547 32.500 -0.045 0.000 1.424 182 K HN 0.317 nan 8.250 nan 0.000 0.427 183 L N 0.603 121.736 121.223 -0.149 0.000 2.431 183 L HA 0.745 5.085 4.340 -0.000 0.000 0.266 183 L C -1.630 175.265 176.870 0.042 0.000 0.978 183 L CA -0.343 54.339 54.840 -0.264 0.000 0.822 183 L CB 2.125 43.746 42.059 -0.730 0.000 1.310 183 L HN 0.922 nan 8.230 nan 0.000 0.409 184 A N 5.054 127.973 122.820 0.165 0.000 2.258 184 A HA 0.770 5.090 4.320 -0.000 0.000 0.316 184 A C -1.068 176.539 177.584 0.038 0.000 1.279 184 A CA -0.468 51.667 52.037 0.163 0.000 0.876 184 A CB 0.759 19.921 19.000 0.270 0.000 1.170 184 A HN 0.612 nan 8.150 nan 0.000 0.520 185 V N 2.158 122.071 119.914 -0.001 0.000 2.628 185 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 185 V C 0.294 176.358 176.094 -0.050 0.000 1.045 185 V CA -0.393 61.910 62.300 0.006 0.000 0.905 185 V CB 1.878 33.756 31.823 0.091 0.000 0.997 185 V HN 1.051 nan 8.190 nan 0.000 0.436 186 S N 2.297 117.969 115.700 -0.047 0.000 2.605 186 S HA 0.842 5.312 4.470 -0.000 0.000 0.308 186 S C -0.581 173.949 174.600 -0.117 0.000 1.113 186 S CA -0.285 57.838 58.200 -0.127 0.000 1.049 186 S CB 1.638 64.727 63.200 -0.186 0.000 1.001 186 S HN 1.438 nan 8.310 nan 0.000 0.480 187 A N 4.969 127.690 122.820 -0.166 0.000 2.293 187 A HA 0.762 5.082 4.320 -0.000 0.000 0.312 187 A C 0.642 177.993 177.584 -0.390 0.000 1.309 187 A CA -0.789 51.072 52.037 -0.293 0.000 0.839 187 A CB -0.404 18.544 19.000 -0.085 0.000 1.155 187 A HN 1.415 nan 8.150 nan 0.000 0.501 188 L N 0.429 121.334 121.223 -0.531 0.000 5.895 188 L HA -0.350 3.990 4.340 -0.000 0.000 0.053 188 L C 1.378 178.078 176.870 -0.283 0.000 2.741 188 L CA 1.778 56.377 54.840 -0.401 0.000 1.500 188 L CB -0.893 40.955 42.059 -0.353 0.000 2.928 188 L HN 0.769 nan 8.230 nan 0.000 1.023 189 E N 0.517 120.589 120.200 -0.213 0.000 2.437 189 E HA 0.089 4.439 4.350 -0.000 0.000 0.189 189 E C 0.106 176.612 176.600 -0.157 0.000 1.054 189 E CA -0.051 56.258 56.400 -0.153 0.000 0.874 189 E CB 0.331 29.974 29.700 -0.095 0.000 1.011 189 E HN 0.212 nan 8.360 nan 0.000 0.474 190 Q N 0.152 119.826 119.800 -0.209 0.000 2.297 190 Q HA 0.678 5.018 4.340 -0.000 0.000 0.269 190 Q C -0.916 174.917 176.000 -0.278 0.000 1.051 190 Q CA -0.730 54.955 55.803 -0.196 0.000 0.869 190 Q CB 2.387 31.038 28.738 -0.146 0.000 1.346 190 Q HN 0.079 nan 8.270 nan 0.000 0.457 191 A N 2.172 124.836 122.820 -0.260 0.000 2.509 191 A HA 0.595 4.915 4.320 -0.000 0.000 0.282 191 A C -1.122 176.306 177.584 -0.260 0.000 1.054 191 A CA -0.471 51.388 52.037 -0.297 0.000 0.820 191 A CB 0.547 19.294 19.000 -0.422 0.000 1.333 191 A HN 0.577 nan 8.150 nan 0.000 0.409 192 I N 2.799 123.212 120.570 -0.261 0.000 2.569 192 I HA 0.490 4.660 4.170 -0.000 0.000 0.296 192 I C -0.514 175.354 176.117 -0.415 0.000 1.028 192 I CA -0.717 60.370 61.300 -0.356 0.000 1.082 192 I CB 2.168 39.895 38.000 -0.454 0.000 1.264 192 I HN 0.512 nan 8.210 nan 0.000 0.429 193 I N 5.070 125.411 120.570 -0.382 0.000 2.392 193 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 193 I C -1.137 174.791 176.117 -0.315 0.000 0.985 193 I CA -0.564 60.605 61.300 -0.218 0.000 1.221 193 I CB 1.253 39.221 38.000 -0.054 0.000 1.366 193 I HN 0.379 nan 8.210 nan 0.000 0.467 194 Y N 4.364 124.673 120.300 0.017 0.000 2.429 194 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 194 Y C -0.006 175.900 175.900 0.009 0.000 1.004 194 Y CA -0.619 57.476 58.100 -0.009 0.000 1.075 194 Y CB 1.747 40.158 38.460 -0.081 0.000 1.214 194 Y HN 0.457 nan 8.280 nan 0.000 0.455 195 Q N 1.706 121.638 119.800 0.221 0.000 2.423 195 Q HA 0.558 4.898 4.340 -0.000 0.000 0.278 195 Q C -1.124 174.965 176.000 0.147 0.000 1.097 195 Q CA -1.346 54.549 55.803 0.153 0.000 0.809 195 Q CB 1.995 30.819 28.738 0.144 0.000 1.391 195 Q HN 0.659 nan 8.270 nan 0.000 0.428 196 R N 0.488 121.058 120.500 0.116 0.000 2.543 196 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 196 R C -0.190 176.199 176.300 0.148 0.000 1.074 196 R CA 0.661 56.823 56.100 0.103 0.000 1.076 196 R CB 0.804 31.157 30.300 0.088 0.000 0.993 196 R HN 0.697 nan 8.270 nan 0.000 0.459 197 G N 1.583 110.487 108.800 0.173 0.000 2.511 197 G HA2 0.177 4.137 3.960 -0.000 0.000 0.316 197 G HA3 0.177 4.137 3.960 -0.000 0.000 0.316 197 G C -0.158 174.829 174.900 0.145 0.000 1.210 197 G CA -0.592 44.655 45.100 0.245 0.000 0.969 197 G HN 0.534 nan 8.290 nan 0.000 0.492 198 K N 0.443 120.918 120.400 0.125 0.000 2.209 198 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 198 K C 1.604 178.253 176.600 0.082 0.000 1.048 198 K CA 1.355 57.695 56.287 0.088 0.000 0.940 198 K CB -0.059 32.482 32.500 0.069 0.000 0.729 198 K HN 0.734 nan 8.250 nan 0.000 0.451 199 D N -0.301 120.161 120.400 0.103 0.000 2.349 199 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 199 D C 1.000 177.332 176.300 0.053 0.000 1.029 199 D CA 0.707 54.755 54.000 0.080 0.000 0.879 199 D CB -0.092 40.770 40.800 0.103 0.000 0.906 199 D HN 0.226 nan 8.370 nan 0.000 0.528 200 G N 0.813 109.645 108.800 0.054 0.000 2.155 200 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 200 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 200 G C 0.042 174.937 174.900 -0.008 0.000 0.983 200 G CA 0.437 45.554 45.100 0.029 0.000 0.676 200 G HN 0.468 nan 8.290 nan 0.000 0.528 201 K N -0.463 119.911 120.400 -0.043 0.000 2.208 201 K HA 0.719 5.039 4.320 -0.000 0.000 0.247 201 K C 0.706 177.148 176.600 -0.264 0.000 0.953 201 K CA -1.039 55.157 56.287 -0.152 0.000 0.837 201 K CB 1.782 34.168 32.500 -0.190 0.000 1.131 201 K HN 0.099 nan 8.250 nan 0.000 0.431 202 L N 2.441 123.495 121.223 -0.282 0.000 2.464 202 L HA 0.222 4.562 4.340 -0.000 0.000 0.264 202 L C 0.150 176.784 176.870 -0.394 0.000 1.199 202 L CA 0.069 54.761 54.840 -0.247 0.000 0.818 202 L CB 0.219 42.120 42.059 -0.263 0.000 1.102 202 L HN 0.528 nan 8.230 nan 0.000 0.473 203 H N -0.179 118.955 119.070 0.107 0.000 3.037 203 H HA 0.272 4.828 4.556 -0.000 0.000 0.355 203 H C -1.160 174.331 175.328 0.271 0.000 1.263 203 H CA -0.604 55.534 56.048 0.150 0.000 1.129 203 H CB 2.166 31.983 29.762 0.091 0.000 1.861 203 H HN 0.150 nan 8.280 nan 0.000 0.546 204 V N 2.081 122.198 119.914 0.338 0.000 2.372 204 V HA 0.175 4.295 4.120 -0.000 0.000 0.261 204 V C 1.218 177.340 176.094 0.048 0.000 1.055 204 V CA 0.277 62.643 62.300 0.110 0.000 0.930 204 V CB 0.428 32.268 31.823 0.029 0.000 1.031 204 V HN 0.938 nan 8.190 nan 0.000 0.479 205 A N 4.098 126.930 122.820 0.019 0.000 2.030 205 A HA 0.715 5.035 4.320 -0.000 0.000 0.215 205 A C 1.042 178.618 177.584 -0.014 0.000 1.164 205 A CA 1.007 53.060 52.037 0.027 0.000 0.697 205 A CB 0.129 19.171 19.000 0.068 0.000 0.827 205 A HN 1.374 nan 8.150 nan 0.000 0.457 206 A N -1.496 121.281 122.820 -0.071 0.000 2.489 206 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 206 A C -1.411 176.085 177.584 -0.147 0.000 1.004 206 A CA -0.786 51.202 52.037 -0.083 0.000 0.626 206 A CB 0.434 19.403 19.000 -0.052 0.000 1.345 206 A HN 0.123 nan 8.150 nan 0.000 0.447 207 K N 0.081 120.399 120.400 -0.137 0.000 2.385 207 K HA 0.699 5.019 4.320 -0.000 0.000 0.248 207 K C -1.364 175.118 176.600 -0.196 0.000 0.955 207 K CA -0.644 55.538 56.287 -0.176 0.000 0.816 207 K CB 2.269 34.689 32.500 -0.134 0.000 1.250 207 K HN 0.506 nan 8.250 nan 0.000 0.434 208 L N 4.121 125.172 121.223 -0.287 0.000 2.272 208 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 208 L C -2.005 174.789 176.870 -0.126 0.000 1.045 208 L CA -1.865 52.703 54.840 -0.453 0.000 0.842 208 L CB 0.573 42.042 42.059 -0.984 0.000 1.224 208 L HN 0.328 nan 8.230 nan 0.000 0.430 209 P HA 0.266 nan 4.420 nan 0.000 0.277 209 P C 0.600 177.944 177.300 0.074 0.000 1.240 209 P CA 0.145 63.285 63.100 0.068 0.000 0.798 209 P CB 1.977 33.703 31.700 0.043 0.000 0.979 210 G N 0.540 109.336 108.800 -0.007 0.000 2.255 210 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.196 210 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.196 210 G C -0.255 174.504 174.900 -0.235 0.000 0.998 210 G CA -0.397 44.626 45.100 -0.128 0.000 0.656 210 G HN 0.677 nan 8.290 nan 0.000 0.490 211 H N 0.759 119.823 119.070 -0.010 0.000 2.610 211 H HA 0.589 5.145 4.556 -0.000 0.000 0.336 211 H C 1.204 176.499 175.328 -0.055 0.000 1.087 211 H CA 0.480 56.504 56.048 -0.040 0.000 1.405 211 H CB 1.321 31.044 29.762 -0.065 0.000 1.460 211 H HN 0.226 nan 8.280 nan 0.000 0.538 212 K N 1.112 121.529 120.400 0.028 0.000 2.354 212 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 212 K C 0.159 176.747 176.600 -0.021 0.000 1.045 212 K CA 0.239 56.521 56.287 -0.009 0.000 1.026 212 K CB 0.846 33.328 32.500 -0.029 0.000 0.866 212 K HN 0.316 nan 8.250 nan 0.000 0.530 213 S N 0.011 115.698 115.700 -0.023 0.000 2.900 213 S HA 0.441 4.911 4.470 -0.000 0.000 0.320 213 S C -0.996 173.546 174.600 -0.095 0.000 1.130 213 S CA -0.772 57.389 58.200 -0.064 0.000 0.863 213 S CB 0.783 63.935 63.200 -0.080 0.000 1.295 213 S HN -0.081 nan 8.310 nan 0.000 0.596 214 L N 1.514 122.650 121.223 -0.145 0.000 2.467 214 L HA 0.344 4.684 4.340 -0.000 0.000 0.270 214 L C -0.203 176.538 176.870 -0.214 0.000 1.205 214 L CA 0.699 55.419 54.840 -0.200 0.000 0.828 214 L CB -0.313 41.614 42.059 -0.220 0.000 1.101 214 L HN 0.451 nan 8.230 nan 0.000 0.479 215 I N 3.229 123.651 120.570 -0.247 0.000 2.310 215 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 215 I C 0.970 176.965 176.117 -0.202 0.000 1.073 215 I CA -0.640 60.520 61.300 -0.233 0.000 1.216 215 I CB 0.658 38.467 38.000 -0.318 0.000 1.415 215 I HN 0.593 nan 8.210 nan 0.000 0.480 216 R N 2.214 122.575 120.500 -0.232 0.000 2.094 216 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 216 R C 0.809 177.080 176.300 -0.048 0.000 1.137 216 R CA 0.923 56.904 56.100 -0.200 0.000 0.943 216 R CB -0.350 29.720 30.300 -0.383 0.000 0.850 216 R HN 0.539 nan 8.270 nan 0.000 0.433 217 S N -0.907 114.770 115.700 -0.038 0.000 2.546 217 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 217 S C -1.334 173.277 174.600 0.018 0.000 1.121 217 S CA -0.774 57.441 58.200 0.025 0.000 0.887 217 S CB 1.246 64.488 63.200 0.069 0.000 1.094 217 S HN 0.212 nan 8.310 nan 0.000 0.474 218 I N 3.289 123.890 120.570 0.052 0.000 2.644 218 I HA 0.672 4.842 4.170 -0.000 0.000 0.291 218 I C -1.389 174.817 176.117 0.149 0.000 1.180 218 I CA -0.137 61.203 61.300 0.067 0.000 1.040 218 I CB 1.920 39.921 38.000 0.002 0.000 1.255 218 I HN 0.798 nan 8.210 nan 0.000 0.422 219 S N 6.314 122.150 115.700 0.227 0.000 2.536 219 S HA 0.484 4.953 4.470 -0.000 0.000 0.271 219 S C -1.296 173.564 174.600 0.435 0.000 1.134 219 S CA -0.719 57.692 58.200 0.352 0.000 0.897 219 S CB 1.833 65.275 63.200 0.404 0.000 1.094 219 S HN 0.720 nan 8.310 nan 0.000 0.473 220 W N 2.216 123.618 121.300 0.170 0.000 2.303 220 W HA 0.676 5.336 4.660 -0.000 0.000 0.334 220 W C -0.078 176.330 176.519 -0.184 0.000 1.197 220 W CA -0.464 56.894 57.345 0.022 0.000 1.262 220 W CB 1.678 31.151 29.460 0.021 0.000 1.153 220 W HN 1.016 nan 8.180 nan 0.000 0.596 221 A N 5.667 128.379 122.820 -0.181 0.000 2.325 221 A HA 0.600 4.920 4.320 -0.000 0.000 0.333 221 A C -2.455 174.988 177.584 -0.236 0.000 1.155 221 A CA -1.657 49.957 52.037 -0.705 0.000 0.814 221 A CB 0.875 18.809 19.000 -1.776 0.000 1.206 221 A HN 0.314 nan 8.150 nan 0.000 0.482 222 P HA 0.064 nan 4.420 nan 0.000 0.263 222 P C 0.097 177.315 177.300 -0.137 0.000 1.247 222 P CA 0.284 63.321 63.100 -0.105 0.000 0.876 222 P CB 0.255 31.926 31.700 -0.049 0.000 0.928 223 S N 3.609 119.235 115.700 -0.122 0.000 4.085 223 S HA 0.169 4.639 4.470 -0.000 0.000 0.189 223 S C 0.408 174.971 174.600 -0.061 0.000 1.392 223 S CA -0.469 57.643 58.200 -0.147 0.000 0.972 223 S CB -1.129 61.975 63.200 -0.159 0.000 1.482 223 S HN 0.308 nan 8.310 nan 0.000 0.446 224 I N 2.365 122.913 120.570 -0.036 0.000 2.347 224 I HA 0.414 4.584 4.170 -0.000 0.000 0.294 224 I C 1.369 177.522 176.117 0.059 0.000 1.090 224 I CA 0.204 61.519 61.300 0.026 0.000 1.314 224 I CB 0.084 38.099 38.000 0.025 0.000 1.423 224 I HN 0.730 nan 8.210 nan 0.000 0.503 225 G N 5.420 114.282 108.800 0.102 0.000 2.213 225 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 225 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 225 G C 0.224 175.213 174.900 0.148 0.000 0.992 225 G CA -0.452 44.719 45.100 0.117 0.000 0.632 225 G HN 0.569 nan 8.290 nan 0.000 0.511 226 R N -0.730 119.851 120.500 0.135 0.000 2.912 226 R HA 0.634 4.974 4.340 -0.000 0.000 0.262 226 R C 0.423 176.858 176.300 0.226 0.000 1.057 226 R CA -0.814 55.406 56.100 0.200 0.000 0.981 226 R CB 0.858 31.232 30.300 0.122 0.000 1.201 226 R HN 0.288 nan 8.270 nan 0.000 0.484 227 W N 1.514 122.900 121.300 0.143 0.000 2.699 227 W HA 0.062 4.722 4.660 -0.000 0.000 0.267 227 W C -0.221 176.374 176.519 0.127 0.000 1.182 227 W CA 0.297 57.719 57.345 0.129 0.000 1.453 227 W CB 0.259 29.806 29.460 0.145 0.000 1.054 227 W HN 0.573 nan 8.180 nan 0.000 0.595 228 Y N 3.097 123.511 120.300 0.190 0.000 2.610 228 Y HA 0.249 4.798 4.550 -0.000 0.000 0.332 228 Y C 0.287 176.196 175.900 0.014 0.000 1.201 228 Y CA -0.475 57.676 58.100 0.085 0.000 1.465 228 Y CB -0.196 38.332 38.460 0.112 0.000 1.283 228 Y HN -0.108 nan 8.280 nan 0.000 0.563 229 Q N 3.585 123.320 119.800 -0.109 0.000 2.212 229 Q HA 0.612 4.952 4.340 -0.000 0.000 0.238 229 Q C -1.013 174.849 176.000 -0.231 0.000 0.955 229 Q CA -0.781 54.922 55.803 -0.166 0.000 0.906 229 Q CB 2.142 30.918 28.738 0.064 0.000 1.215 229 Q HN 0.934 nan 8.270 nan 0.000 0.478 230 L N 2.012 123.023 121.223 -0.354 0.000 2.436 230 L HA 0.574 4.913 4.340 -0.000 0.000 0.268 230 L C -0.726 175.885 176.870 -0.431 0.000 0.974 230 L CA -0.589 54.081 54.840 -0.282 0.000 0.826 230 L CB 1.759 43.686 42.059 -0.220 0.000 1.291 230 L HN 0.548 nan 8.230 nan 0.000 0.406 231 I N 0.612 121.029 120.570 -0.253 0.000 2.534 231 I HA 0.851 5.021 4.170 -0.000 0.000 0.288 231 I C -0.495 175.712 176.117 0.150 0.000 1.077 231 I CA -0.654 60.547 61.300 -0.165 0.000 1.051 231 I CB 1.983 39.662 38.000 -0.535 0.000 1.234 231 I HN 0.542 nan 8.210 nan 0.000 0.425 232 A N 4.067 127.071 122.820 0.307 0.000 2.279 232 A HA 0.859 5.179 4.320 -0.000 0.000 0.303 232 A C -0.098 177.563 177.584 0.127 0.000 1.108 232 A CA -0.454 51.690 52.037 0.178 0.000 0.830 232 A CB 1.255 20.263 19.000 0.014 0.000 1.106 232 A HN 0.765 nan 8.150 nan 0.000 0.493 233 T N 0.700 115.325 114.554 0.118 0.000 2.879 233 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 233 T C 0.017 174.748 174.700 0.052 0.000 0.993 233 T CA 0.012 62.189 62.100 0.128 0.000 0.975 233 T CB 1.496 70.589 68.868 0.375 0.000 0.981 233 T HN 1.034 nan 8.240 nan 0.000 0.439 234 G N 1.417 110.222 108.800 0.008 0.000 2.468 234 G HA2 0.506 4.466 3.960 -0.000 0.000 0.320 234 G HA3 0.506 4.466 3.960 -0.000 0.000 0.320 234 G C -0.180 174.678 174.900 -0.070 0.000 1.137 234 G CA -0.309 44.771 45.100 -0.034 0.000 0.984 234 G HN 0.876 nan 8.290 nan 0.000 0.462 235 C N 3.261 122.529 119.300 -0.054 0.000 2.358 235 C HA 0.558 5.018 4.460 -0.000 0.000 0.354 235 C C 1.838 176.723 174.990 -0.176 0.000 1.183 235 C CA -0.771 58.202 59.018 -0.074 0.000 2.150 235 C CB 1.759 29.530 27.740 0.051 0.000 2.361 235 C HN 0.809 nan 8.230 nan 0.000 0.535 236 K N 1.235 121.508 120.400 -0.211 0.000 2.211 236 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 236 K C 1.246 177.758 176.600 -0.147 0.000 1.050 236 K CA 2.306 58.438 56.287 -0.258 0.000 0.945 236 K CB -0.244 32.112 32.500 -0.240 0.000 0.732 236 K HN 0.925 nan 8.250 nan 0.000 0.451 237 D N -1.236 119.109 120.400 -0.092 0.000 2.350 237 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 237 D C 0.925 177.202 176.300 -0.039 0.000 0.968 237 D CA 0.975 54.942 54.000 -0.056 0.000 0.894 237 D CB -0.149 40.625 40.800 -0.043 0.000 0.909 237 D HN 0.263 nan 8.370 nan 0.000 0.520 238 G N -0.243 108.529 108.800 -0.046 0.000 2.207 238 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 238 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 238 G C -0.249 174.666 174.900 0.025 0.000 1.053 238 G CA -0.364 44.736 45.100 0.000 0.000 0.764 238 G HN 0.440 nan 8.290 nan 0.000 0.495 239 R N -0.768 119.728 120.500 -0.008 0.000 2.564 239 R HA 0.582 4.922 4.340 -0.000 0.000 0.284 239 R C 0.092 176.363 176.300 -0.048 0.000 1.031 239 R CA -0.897 55.188 56.100 -0.025 0.000 0.904 239 R CB 1.662 31.920 30.300 -0.070 0.000 1.199 239 R HN 0.236 nan 8.270 nan 0.000 0.443 240 I N 2.673 123.197 120.570 -0.076 0.000 2.532 240 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 240 I C 0.072 176.058 176.117 -0.219 0.000 1.014 240 I CA -0.526 60.689 61.300 -0.141 0.000 1.340 240 I CB 1.070 38.920 38.000 -0.249 0.000 1.422 240 I HN 0.368 nan 8.210 nan 0.000 0.528 241 R N 6.015 126.408 120.500 -0.178 0.000 2.574 241 R HA 0.685 5.025 4.340 -0.000 0.000 0.288 241 R C -1.347 174.794 176.300 -0.264 0.000 1.004 241 R CA -0.610 55.320 56.100 -0.284 0.000 0.895 241 R CB 2.291 32.495 30.300 -0.160 0.000 1.191 241 R HN 0.511 nan 8.270 nan 0.000 0.444 242 I N 3.519 123.793 120.570 -0.493 0.000 2.418 242 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 242 I C -0.939 174.931 176.117 -0.412 0.000 1.008 242 I CA -0.668 60.429 61.300 -0.339 0.000 1.104 242 I CB 1.095 38.762 38.000 -0.555 0.000 1.264 242 I HN 0.364 nan 8.210 nan 0.000 0.438 243 F N 4.780 124.655 119.950 -0.126 0.000 2.458 243 F HA 0.463 4.990 4.527 -0.000 0.000 0.330 243 F C 0.378 176.137 175.800 -0.068 0.000 1.082 243 F CA -0.899 57.040 58.000 -0.102 0.000 0.995 243 F CB 1.383 40.306 39.000 -0.129 0.000 1.170 243 F HN 0.268 nan 8.300 nan 0.000 0.478 244 K N 4.272 124.759 120.400 0.145 0.000 2.473 244 K HA 0.511 4.831 4.320 -0.000 0.000 0.246 244 K C -1.351 175.328 176.600 0.132 0.000 1.011 244 K CA -0.236 56.153 56.287 0.169 0.000 0.984 244 K CB 0.280 32.896 32.500 0.193 0.000 1.250 244 K HN 0.669 nan 8.250 nan 0.000 0.454 245 I N 3.997 124.606 120.570 0.064 0.000 2.301 245 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 245 I C -0.044 176.133 176.117 0.101 0.000 1.046 245 I CA -0.401 60.923 61.300 0.040 0.000 1.282 245 I CB 1.416 39.377 38.000 -0.066 0.000 1.409 245 I HN 0.428 nan 8.210 nan 0.000 0.484 246 T N 5.100 119.737 114.554 0.138 0.000 2.902 246 T HA 0.383 4.733 4.350 -0.000 0.000 0.283 246 T C -0.221 174.589 174.700 0.184 0.000 1.009 246 T CA -0.776 61.444 62.100 0.199 0.000 1.051 246 T CB 1.270 70.265 68.868 0.211 0.000 0.999 246 T HN 0.671 nan 8.240 nan 0.000 0.474 247 E N 1.649 122.002 120.200 0.255 0.000 2.186 247 E HA 0.461 4.811 4.350 -0.000 0.000 0.255 247 E C -0.335 176.477 176.600 0.353 0.000 0.881 247 E CA -0.993 55.561 56.400 0.257 0.000 0.752 247 E CB 1.292 31.107 29.700 0.192 0.000 1.176 247 E HN 0.372 nan 8.360 nan 0.000 0.421 291 N N 1.612 120.340 118.700 0.047 0.000 2.073 291 N HA 0.120 4.860 4.740 -0.000 0.000 0.227 291 N C -0.868 174.693 175.510 0.084 0.000 1.367 291 N CA -0.211 52.879 53.050 0.067 0.000 0.775 291 N CB 0.203 38.739 38.487 0.082 0.000 1.234 291 N HN 0.470 nan 8.380 nan 0.000 0.512 292 L N 1.333 122.597 121.223 0.069 0.000 2.317 292 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 292 L C -0.182 176.723 176.870 0.058 0.000 1.024 292 L CA -0.495 54.389 54.840 0.072 0.000 0.810 292 L CB 1.965 44.061 42.059 0.061 0.000 1.240 292 L HN -0.057 nan 8.230 nan 0.000 0.427 293 Q N 2.261 122.102 119.800 0.069 0.000 2.312 293 Q HA 0.532 4.872 4.340 -0.000 0.000 0.263 293 Q C -1.261 174.774 176.000 0.057 0.000 0.995 293 Q CA -0.662 55.176 55.803 0.059 0.000 0.853 293 Q CB 3.064 31.844 28.738 0.070 0.000 1.300 293 Q HN 0.345 nan 8.270 nan 0.000 0.448 294 V N 2.665 122.610 119.914 0.051 0.000 2.378 294 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 294 V C -0.340 175.811 176.094 0.096 0.000 1.016 294 V CA -0.639 61.704 62.300 0.072 0.000 0.840 294 V CB 1.532 33.385 31.823 0.048 0.000 0.994 294 V HN 0.721 nan 8.190 nan 0.000 0.431 295 E N 2.938 123.200 120.200 0.104 0.000 2.191 295 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 295 E C -1.271 175.328 176.600 -0.003 0.000 0.948 295 E CA -1.039 55.391 56.400 0.050 0.000 0.802 295 E CB 2.732 32.450 29.700 0.030 0.000 1.137 295 E HN 0.468 nan 8.360 nan 0.000 0.397 296 L N 4.748 125.898 121.223 -0.120 0.000 2.262 296 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 296 L C 0.014 176.722 176.870 -0.270 0.000 1.035 296 L CA 0.323 54.938 54.840 -0.375 0.000 0.820 296 L CB 0.330 42.168 42.059 -0.369 0.000 1.204 296 L HN 0.702 nan 8.230 nan 0.000 0.424 297 L N 1.880 122.938 121.223 -0.275 0.000 2.056 297 L HA 0.149 4.489 4.340 -0.000 0.000 0.202 297 L C 0.869 177.646 176.870 -0.156 0.000 1.086 297 L CA 0.612 55.375 54.840 -0.129 0.000 0.758 297 L CB -0.133 41.919 42.059 -0.012 0.000 0.912 297 L HN 0.614 nan 8.230 nan 0.000 0.446 298 S N -1.784 113.765 115.700 -0.253 0.000 2.798 298 S HA 0.510 4.980 4.470 -0.000 0.000 0.312 298 S C -0.945 173.365 174.600 -0.483 0.000 1.122 298 S CA -0.551 57.464 58.200 -0.309 0.000 0.949 298 S CB 2.479 65.575 63.200 -0.174 0.000 1.235 298 S HN 0.202 nan 8.310 nan 0.000 0.552 299 E N 0.453 120.244 120.200 -0.683 0.000 2.481 299 E HA 0.256 4.606 4.350 -0.000 0.000 0.301 299 E C -2.200 173.910 176.600 -0.817 0.000 0.948 299 E CA -0.429 55.622 56.400 -0.582 0.000 0.804 299 E CB 0.711 30.172 29.700 -0.399 0.000 1.265 299 E HN 0.701 nan 8.360 nan 0.000 0.406 300 H N 3.387 122.315 119.070 -0.236 0.000 2.782 300 H HA 0.147 4.703 4.556 -0.000 0.000 0.347 300 H C -0.494 174.799 175.328 -0.058 0.000 1.038 300 H CA -0.523 55.436 56.048 -0.149 0.000 1.255 300 H CB 1.753 31.344 29.762 -0.285 0.000 1.623 300 H HN 0.667 nan 8.280 nan 0.000 0.525 301 D N 1.170 121.633 120.400 0.105 0.000 2.360 301 D HA -0.078 4.562 4.640 -0.000 0.000 0.210 301 D C 0.164 176.536 176.300 0.120 0.000 1.047 301 D CA -0.050 54.002 54.000 0.087 0.000 0.854 301 D CB 0.238 41.066 40.800 0.046 0.000 0.936 301 D HN 0.337 nan 8.370 nan 0.000 0.514 302 D N 0.958 121.443 120.400 0.141 0.000 2.432 302 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 302 D C 1.518 177.812 176.300 -0.009 0.000 1.021 302 D CA 1.230 55.270 54.000 0.066 0.000 0.936 302 D CB -0.235 40.618 40.800 0.090 0.000 0.881 302 D HN 0.435 nan 8.370 nan 0.000 0.459 303 H N -0.275 118.875 119.070 0.132 0.000 2.535 303 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 303 H C 0.878 176.252 175.328 0.077 0.000 0.983 303 H CA 0.719 56.831 56.048 0.106 0.000 1.238 303 H CB 0.249 30.080 29.762 0.115 0.000 1.412 303 H HN 0.144 nan 8.280 nan 0.000 0.562 304 N N -0.350 118.451 118.700 0.168 0.000 2.690 304 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 304 N C 1.063 176.635 175.510 0.102 0.000 1.125 304 N CA 1.025 54.140 53.050 0.109 0.000 0.794 304 N CB -1.133 37.407 38.487 0.087 0.000 1.152 304 N HN 0.572 nan 8.380 nan 0.000 0.571 305 G N -0.572 108.301 108.800 0.121 0.000 3.009 305 G HA2 0.414 4.374 3.960 -0.000 0.000 0.183 305 G HA3 0.414 4.374 3.960 -0.000 0.000 0.183 305 G C -0.996 173.940 174.900 0.060 0.000 1.613 305 G CA -0.156 45.003 45.100 0.098 0.000 0.910 305 G HN 0.172 nan 8.290 nan 0.000 0.785 306 E N -0.285 119.946 120.200 0.052 0.000 2.290 306 E HA 0.474 4.824 4.350 -0.000 0.000 0.274 306 E C -1.420 175.098 176.600 -0.136 0.000 0.889 306 E CA -0.605 55.735 56.400 -0.100 0.000 0.760 306 E CB 3.247 32.804 29.700 -0.237 0.000 1.206 306 E HN 0.121 nan 8.360 nan 0.000 0.419 307 V N 3.471 123.274 119.914 -0.185 0.000 2.405 307 V HA 0.046 4.166 4.120 -0.000 0.000 0.264 307 V C -0.036 175.934 176.094 -0.207 0.000 1.048 307 V CA 0.113 62.327 62.300 -0.144 0.000 0.966 307 V CB -0.047 31.736 31.823 -0.067 0.000 1.015 307 V HN 0.808 nan 8.190 nan 0.000 0.477 308 W N 2.486 123.736 121.300 -0.084 0.000 2.580 308 W HA 0.163 4.823 4.660 -0.000 0.000 0.287 308 W C 1.420 177.924 176.519 -0.024 0.000 1.175 308 W CA 0.551 57.870 57.345 -0.043 0.000 1.409 308 W CB 0.292 29.725 29.460 -0.045 0.000 1.101 308 W HN 0.516 nan 8.180 nan 0.000 0.558 309 S N 0.506 116.326 115.700 0.199 0.000 2.605 309 S HA 0.530 5.000 4.470 -0.000 0.000 0.308 309 S C -1.412 173.229 174.600 0.068 0.000 1.113 309 S CA -0.714 57.562 58.200 0.127 0.000 1.049 309 S CB 1.074 64.347 63.200 0.122 0.000 1.001 309 S HN -0.148 nan 8.310 nan 0.000 0.480 310 V N 4.797 124.737 119.914 0.044 0.000 2.409 310 V HA 0.834 4.954 4.120 -0.000 0.000 0.291 310 V C -0.438 175.644 176.094 -0.020 0.000 1.020 310 V CA -0.046 62.245 62.300 -0.014 0.000 0.848 310 V CB 1.537 33.329 31.823 -0.051 0.000 0.990 310 V HN 0.895 nan 8.190 nan 0.000 0.430 311 S N 5.650 121.309 115.700 -0.069 0.000 2.570 311 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 311 S C -1.377 173.150 174.600 -0.122 0.000 1.099 311 S CA -0.579 57.611 58.200 -0.016 0.000 0.913 311 S CB 1.322 64.560 63.200 0.063 0.000 1.085 311 S HN 0.737 nan 8.310 nan 0.000 0.480 312 W N 2.392 123.760 121.300 0.113 0.000 2.497 312 W HA 0.480 5.140 4.660 -0.000 0.000 0.359 312 W C 0.962 177.533 176.519 0.087 0.000 1.131 312 W CA -0.570 56.844 57.345 0.116 0.000 1.280 312 W CB 0.706 30.241 29.460 0.126 0.000 1.319 312 W HN 0.698 nan 8.180 nan 0.000 0.626 313 N N 0.778 119.755 118.700 0.462 0.000 2.317 313 N HA 0.029 4.769 4.740 -0.000 0.000 0.245 313 N C 0.837 176.473 175.510 0.209 0.000 1.294 313 N CA -0.258 52.948 53.050 0.260 0.000 0.924 313 N CB 0.822 39.465 38.487 0.260 0.000 1.186 313 N HN 0.572 nan 8.380 nan 0.000 0.495 314 L N -1.011 120.275 121.223 0.105 0.000 2.554 314 L HA 0.208 4.548 4.340 -0.000 0.000 0.226 314 L C 1.435 178.336 176.870 0.050 0.000 1.137 314 L CA 0.957 55.831 54.840 0.056 0.000 0.863 314 L CB -0.399 41.647 42.059 -0.022 0.000 0.985 314 L HN 0.601 nan 8.230 nan 0.000 0.451 315 T N -4.694 109.905 114.554 0.076 0.000 3.091 315 T HA 0.464 4.814 4.350 -0.000 0.000 0.277 315 T C 1.142 175.883 174.700 0.068 0.000 0.996 315 T CA 0.068 62.203 62.100 0.057 0.000 0.897 315 T CB 0.045 68.948 68.868 0.058 0.000 1.109 315 T HN 0.574 nan 8.240 nan 0.000 0.534 316 G N 1.099 109.967 108.800 0.115 0.000 2.350 316 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.298 316 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.298 316 G C 0.423 175.467 174.900 0.240 0.000 1.037 316 G CA 0.576 45.733 45.100 0.095 0.000 1.074 316 G HN 0.544 nan 8.290 nan 0.000 0.511 317 T N -0.772 113.977 114.554 0.324 0.000 2.999 317 T HA 0.385 4.735 4.350 -0.000 0.000 0.247 317 T C 1.102 176.007 174.700 0.340 0.000 1.012 317 T CA 0.845 63.109 62.100 0.274 0.000 1.048 317 T CB 0.538 69.505 68.868 0.166 0.000 1.020 317 T HN 0.448 nan 8.240 nan 0.000 0.478 318 I N 1.390 122.184 120.570 0.373 0.000 2.689 318 I HA 0.609 4.778 4.170 -0.000 0.000 0.299 318 I C -1.580 174.666 176.117 0.215 0.000 1.059 318 I CA -1.325 60.145 61.300 0.284 0.000 1.055 318 I CB 2.602 40.700 38.000 0.164 0.000 1.243 318 I HN -0.011 nan 8.210 nan 0.000 0.425 319 L N 4.297 125.554 121.223 0.057 0.000 2.408 319 L HA 0.608 4.947 4.340 -0.000 0.000 0.268 319 L C -0.373 176.521 176.870 0.040 0.000 0.986 319 L CA 0.002 54.656 54.840 -0.311 0.000 0.820 319 L CB 2.067 43.703 42.059 -0.706 0.000 1.303 319 L HN 0.714 nan 8.230 nan 0.000 0.411 320 S N 1.952 117.634 115.700 -0.030 0.000 2.501 320 S HA 0.921 5.391 4.470 -0.000 0.000 0.301 320 S C -0.661 174.021 174.600 0.135 0.000 1.096 320 S CA -0.188 58.075 58.200 0.106 0.000 1.063 320 S CB 1.556 64.787 63.200 0.052 0.000 1.042 320 S HN 0.890 nan 8.310 nan 0.000 0.494 321 S N 0.971 116.842 115.700 0.285 0.000 2.672 321 S HA 0.810 5.280 4.470 -0.000 0.000 0.291 321 S C -0.599 174.145 174.600 0.240 0.000 1.145 321 S CA -0.813 57.563 58.200 0.294 0.000 1.013 321 S CB 1.021 64.530 63.200 0.515 0.000 1.017 321 S HN 1.453 nan 8.310 nan 0.000 0.487 322 A N 2.418 125.247 122.820 0.014 0.000 2.365 322 A HA 1.043 5.363 4.320 -0.000 0.000 0.318 322 A C 0.321 177.793 177.584 -0.187 0.000 1.091 322 A CA -0.400 51.587 52.037 -0.083 0.000 0.763 322 A CB 1.443 20.454 19.000 0.018 0.000 1.248 322 A HN 1.613 nan 8.150 nan 0.000 0.442 323 G N -0.478 108.173 108.800 -0.248 0.000 2.815 323 G HA2 0.460 4.420 3.960 -0.000 0.000 0.305 323 G HA3 0.460 4.420 3.960 -0.000 0.000 0.305 323 G C -0.368 174.591 174.900 0.099 0.000 1.277 323 G CA -0.093 45.001 45.100 -0.011 0.000 0.795 323 G HN 0.401 nan 8.290 nan 0.000 0.528 324 D N 0.842 121.361 120.400 0.199 0.000 2.158 324 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 324 D C 1.748 178.100 176.300 0.087 0.000 0.995 324 D CA 1.621 55.708 54.000 0.145 0.000 0.846 324 D CB -0.064 40.840 40.800 0.173 0.000 0.941 324 D HN 0.568 nan 8.370 nan 0.000 0.456 325 D N 0.313 120.781 120.400 0.115 0.000 2.368 325 D HA -0.031 4.609 4.640 -0.000 0.000 0.250 325 D C 1.372 177.728 176.300 0.092 0.000 1.142 325 D CA 0.798 54.870 54.000 0.120 0.000 0.925 325 D CB -0.906 40.007 40.800 0.189 0.000 0.896 325 D HN 0.203 nan 8.370 nan 0.000 0.525 326 G N 0.452 109.285 108.800 0.054 0.000 2.309 326 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 326 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 326 G C 0.094 175.020 174.900 0.044 0.000 1.002 326 G CA 0.785 45.899 45.100 0.023 0.000 0.786 326 G HN 0.516 nan 8.290 nan 0.000 0.511 327 K N -1.106 119.357 120.400 0.104 0.000 2.267 327 K HA 0.681 5.001 4.320 -0.000 0.000 0.246 327 K C -0.628 176.095 176.600 0.205 0.000 0.954 327 K CA -0.996 55.370 56.287 0.131 0.000 0.824 327 K CB 2.914 35.499 32.500 0.142 0.000 1.167 327 K HN -0.027 nan 8.250 nan 0.000 0.431 328 V N 2.977 122.974 119.914 0.139 0.000 2.376 328 V HA 0.342 4.461 4.120 -0.000 0.000 0.287 328 V C -0.564 175.584 176.094 0.089 0.000 1.015 328 V CA -0.808 61.579 62.300 0.145 0.000 0.834 328 V CB 1.236 33.099 31.823 0.067 0.000 1.001 328 V HN 0.645 nan 8.190 nan 0.000 0.428 329 R N 4.855 125.438 120.500 0.139 0.000 2.474 329 R HA 0.756 5.096 4.340 -0.000 0.000 0.295 329 R C -1.059 175.141 176.300 -0.166 0.000 0.980 329 R CA -0.567 55.451 56.100 -0.137 0.000 0.934 329 R CB 1.599 31.730 30.300 -0.282 0.000 1.101 329 R HN 0.552 nan 8.270 nan 0.000 0.469 330 L N 2.297 123.286 121.223 -0.391 0.000 2.329 330 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 330 L C -1.036 175.562 176.870 -0.453 0.000 1.014 330 L CA -0.783 53.925 54.840 -0.220 0.000 0.814 330 L CB 1.168 43.165 42.059 -0.104 0.000 1.257 330 L HN 0.471 nan 8.230 nan 0.000 0.424 331 W N 2.038 123.341 121.300 0.005 0.000 2.761 331 W HA 0.689 5.349 4.660 -0.000 0.000 0.340 331 W C -0.171 176.424 176.519 0.127 0.000 1.072 331 W CA -0.668 56.722 57.345 0.075 0.000 1.215 331 W CB 1.622 31.175 29.460 0.156 0.000 1.420 331 W HN 0.249 nan 8.180 nan 0.000 0.519 332 K N 1.216 121.774 120.400 0.262 0.000 2.350 332 K HA 0.881 5.201 4.320 -0.000 0.000 0.241 332 K C -0.662 175.825 176.600 -0.189 0.000 0.994 332 K CA -0.718 55.620 56.287 0.084 0.000 0.839 332 K CB 1.783 34.304 32.500 0.035 0.000 1.244 332 K HN 0.537 nan 8.250 nan 0.000 0.443 333 A N 1.193 123.784 122.820 -0.381 0.000 2.295 333 A HA 0.517 4.837 4.320 -0.000 0.000 0.318 333 A C -0.481 176.958 177.584 -0.241 0.000 1.134 333 A CA -0.436 51.193 52.037 -0.679 0.000 0.827 333 A CB 0.845 19.454 19.000 -0.653 0.000 1.136 333 A HN 0.716 nan 8.150 nan 0.000 0.493 334 T N 0.203 114.654 114.554 -0.172 0.000 2.881 334 T HA 0.246 4.596 4.350 -0.000 0.000 0.278 334 T C 0.810 175.541 174.700 0.053 0.000 0.982 334 T CA 0.151 62.246 62.100 -0.008 0.000 0.989 334 T CB 0.372 69.260 68.868 0.034 0.000 1.058 334 T HN 0.542 nan 8.240 nan 0.000 0.529 335 Y N 1.450 121.736 120.300 -0.025 0.000 2.352 335 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 335 Y C 2.564 178.457 175.900 -0.013 0.000 1.136 335 Y CA 1.641 59.733 58.100 -0.013 0.000 1.227 335 Y CB -0.224 38.233 38.460 -0.006 0.000 0.991 335 Y HN 0.633 nan 8.280 nan 0.000 0.545 336 S N -1.337 114.414 115.700 0.084 0.000 2.558 336 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 336 S C 0.849 175.443 174.600 -0.010 0.000 0.975 336 S CA 0.558 58.772 58.200 0.023 0.000 0.912 336 S CB -0.312 62.924 63.200 0.060 0.000 0.776 336 S HN 0.569 nan 8.310 nan 0.000 0.526 337 N N 0.825 119.518 118.700 -0.013 0.000 2.818 337 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 337 N C -0.545 175.035 175.510 0.117 0.000 1.108 337 N CA 1.086 54.141 53.050 0.007 0.000 0.745 337 N CB -1.406 37.079 38.487 -0.003 0.000 1.104 337 N HN 0.858 nan 8.380 nan 0.000 0.557 338 E N -0.426 119.837 120.200 0.105 0.000 2.250 338 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 338 E C -0.872 175.882 176.600 0.256 0.000 1.018 338 E CA -0.403 56.128 56.400 0.219 0.000 0.873 338 E CB 0.449 30.239 29.700 0.150 0.000 1.134 338 E HN 0.110 nan 8.360 nan 0.000 0.403 339 F N 2.062 122.125 119.950 0.189 0.000 2.421 339 F HA 0.450 4.977 4.527 -0.000 0.000 0.337 339 F C 0.332 176.322 175.800 0.316 0.000 1.105 339 F CA -0.544 57.604 58.000 0.247 0.000 1.049 339 F CB 1.595 40.714 39.000 0.198 0.000 1.139 339 F HN 0.310 nan 8.300 nan 0.000 0.479 340 K N 2.756 123.386 120.400 0.384 0.000 2.324 340 K HA 0.469 4.789 4.320 -0.000 0.000 0.253 340 K C -1.129 175.566 176.600 0.158 0.000 0.932 340 K CA -0.694 55.743 56.287 0.250 0.000 0.799 340 K CB 1.660 34.221 32.500 0.103 0.000 1.154 340 K HN 0.811 nan 8.250 nan 0.000 0.425 341 C N 6.286 125.469 119.300 -0.194 0.000 2.632 341 C HA 0.221 4.681 4.460 -0.000 0.000 0.415 341 C C 1.545 176.300 174.990 -0.393 0.000 1.332 341 C CA -0.383 58.163 59.018 -0.786 0.000 1.874 341 C CB -0.838 26.082 27.740 -1.366 0.000 2.596 341 C HN 1.019 nan 8.230 nan 0.000 0.590 342 M N 4.635 124.034 119.600 -0.335 0.000 2.545 342 M HA 0.269 4.749 4.480 -0.000 0.000 0.264 342 M C 0.502 176.687 176.300 -0.192 0.000 1.155 342 M CA 0.284 55.469 55.300 -0.191 0.000 1.162 342 M CB -0.312 32.224 32.600 -0.108 0.000 1.330 342 M HN 0.641 nan 8.290 nan 0.000 0.479 343 S N -0.481 115.069 115.700 -0.251 0.000 2.596 343 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 343 S C -0.839 173.624 174.600 -0.228 0.000 1.155 343 S CA -0.924 57.160 58.200 -0.193 0.000 0.827 343 S CB 2.580 65.708 63.200 -0.119 0.000 1.130 343 S HN 0.056 nan 8.310 nan 0.000 0.467 344 V N 1.482 121.302 119.914 -0.157 0.000 2.668 344 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 344 V C -0.867 175.187 176.094 -0.067 0.000 1.071 344 V CA -0.529 61.693 62.300 -0.130 0.000 0.894 344 V CB 1.433 33.171 31.823 -0.141 0.000 1.008 344 V HN 0.910 nan 8.190 nan 0.000 0.425 345 I N 2.997 123.545 120.570 -0.037 0.000 2.676 345 I HA 0.756 4.926 4.170 -0.000 0.000 0.309 345 I C 0.479 176.596 176.117 -0.000 0.000 0.990 345 I CA -0.203 61.087 61.300 -0.017 0.000 1.168 345 I CB 2.199 40.194 38.000 -0.009 0.000 1.343 345 I HN 0.701 nan 8.210 nan 0.000 0.482 346 T N 1.631 116.184 114.554 -0.002 0.000 2.564 346 T HA 0.904 5.254 4.350 -0.000 0.000 0.265 346 T C -1.490 173.208 174.700 -0.003 0.000 0.908 346 T CA -0.042 62.060 62.100 0.005 0.000 1.166 346 T CB 1.660 70.529 68.868 0.002 0.000 1.497 346 T HN 0.912 nan 8.240 nan 0.000 0.484 347 A N 0.000 122.818 122.820 -0.004 0.000 2.254 347 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 347 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 347 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486