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 3n8u_1_A DATA FIRST_RESID 33 DATA SEQUENCE DPANIDYTPE NASSWHNYXR NVAALLKTDA TNLYNAWNSS YKGGESYASL DATA SEQUENCE FKAHSGSPYA SALSCVEEIV DKCAEIANEV GTAKIGDPYN LYKAGNTEEA DATA SEQUENCE LYAVESWYSW HSRDDYTNNI YSIRNAYYGS LDGNINANSL STVIAGANSS DATA SEQUENCE LDTKIKNAIQ KAAKAIQDIP QPFRNHIPSN ETVAAXDACA ELESILKNDL DATA SEQUENCE KSYIANNSNN INTDAVLNPV VTQYVDAVVV PTYKSLKEKN DALYNAVIVL DATA SEQUENCE ADNPSNSAFE TACDAWITAR EPWEKSEAFL FGPVDEXGLD PNXDSWPLDQ DATA SEQUENCE NAIVQILNSQ SWSDLEWSEG DDEAAVESAQ NVRGFHTLEF LLYKNGEPRK DATA SEQUENCE VQ 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.397 176.300 0.162 0.000 2.045 33 D CA 0.000 54.080 54.000 0.133 0.000 0.868 33 D CB 0.000 40.854 40.800 0.090 0.000 0.688 34 P HA 0.097 nan 4.420 nan 0.000 0.220 34 P C 1.710 179.203 177.300 0.321 0.000 1.148 34 P CA 2.333 65.535 63.100 0.169 0.000 0.803 34 P CB -0.091 31.642 31.700 0.054 0.000 0.782 35 A N 0.201 123.230 122.820 0.349 0.000 2.014 35 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 35 A C 1.949 179.781 177.584 0.413 0.000 1.163 35 A CA 1.187 53.542 52.037 0.530 0.000 0.652 35 A CB -0.909 18.505 19.000 0.690 0.000 0.808 35 A HN 0.131 nan 8.150 nan 0.000 0.449 36 N N -0.483 118.398 118.700 0.300 0.000 2.412 36 N HA 0.117 4.857 4.740 -0.000 0.000 0.184 36 N C 0.388 175.998 175.510 0.167 0.000 1.101 36 N CA -0.084 53.092 53.050 0.209 0.000 0.881 36 N CB -0.135 38.454 38.487 0.170 0.000 0.969 36 N HN 0.595 nan 8.380 nan 0.000 0.459 37 I N 1.473 122.178 120.570 0.225 0.000 2.775 37 I HA -0.125 4.045 4.170 -0.000 0.000 0.290 37 I C -0.279 175.944 176.117 0.176 0.000 1.203 37 I CA 0.575 62.017 61.300 0.237 0.000 1.433 37 I CB 0.441 38.660 38.000 0.364 0.000 1.354 37 I HN -0.067 nan 8.210 nan 0.000 0.579 38 D N 6.094 126.549 120.400 0.091 0.000 2.272 38 D HA 0.135 4.775 4.640 -0.000 0.000 0.247 38 D C -1.074 175.062 176.300 -0.273 0.000 0.990 38 D CA -0.159 53.796 54.000 -0.074 0.000 0.931 38 D CB 1.427 42.170 40.800 -0.096 0.000 1.195 38 D HN 0.393 nan 8.370 nan 0.000 0.477 39 Y N 1.551 121.357 120.300 -0.823 0.000 2.480 39 Y HA 0.260 4.810 4.550 -0.000 0.000 0.341 39 Y C 0.121 175.695 175.900 -0.543 0.000 1.031 39 Y CA -0.004 57.374 58.100 -1.203 0.000 1.295 39 Y CB 0.112 37.742 38.460 -1.383 0.000 1.162 39 Y HN 0.215 nan 8.280 nan 0.000 0.523 40 T N 3.300 117.403 114.554 -0.751 0.000 2.907 40 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 40 T C -2.323 172.042 174.700 -0.557 0.000 1.066 40 T CA -2.345 59.462 62.100 -0.490 0.000 1.012 40 T CB 1.962 70.684 68.868 -0.243 0.000 1.184 40 T HN 0.273 nan 8.240 nan 0.000 0.522 41 P HA -0.012 nan 4.420 nan 0.000 0.218 41 P C 1.014 178.195 177.300 -0.199 0.000 1.148 41 P CA 0.962 63.912 63.100 -0.251 0.000 0.822 41 P CB 0.067 31.685 31.700 -0.137 0.000 0.784 42 E N -0.241 119.864 120.200 -0.158 0.000 2.150 42 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 42 E C 1.317 177.875 176.600 -0.070 0.000 0.985 42 E CA 1.291 57.637 56.400 -0.089 0.000 0.814 42 E CB -0.772 28.895 29.700 -0.055 0.000 0.752 42 E HN 0.454 nan 8.360 nan 0.000 0.466 43 N N -0.790 117.848 118.700 -0.103 0.000 2.184 43 N HA 0.222 4.962 4.740 -0.000 0.000 0.206 43 N C 1.184 176.675 175.510 -0.032 0.000 1.151 43 N CA 0.600 53.658 53.050 0.014 0.000 0.878 43 N CB 0.004 38.595 38.487 0.173 0.000 1.014 43 N HN 0.075 nan 8.380 nan 0.000 0.512 44 A N 0.828 123.457 122.820 -0.319 0.000 1.892 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 44 A C 2.317 179.596 177.584 -0.508 0.000 1.188 44 A CA 2.059 53.778 52.037 -0.529 0.000 0.631 44 A CB -1.093 17.536 19.000 -0.618 0.000 0.822 44 A HN 0.354 nan 8.150 nan 0.000 0.447 45 S N 0.086 115.653 115.700 -0.223 0.000 2.368 45 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 45 S C 2.399 177.073 174.600 0.123 0.000 1.030 45 S CA 1.791 59.967 58.200 -0.040 0.000 0.999 45 S CB -0.437 62.799 63.200 0.061 0.000 0.844 45 S HN 0.927 nan 8.310 nan 0.000 0.459 46 S N 0.610 116.434 115.700 0.206 0.000 2.383 46 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 46 S C 1.617 176.507 174.600 0.484 0.000 1.026 46 S CA 0.581 59.021 58.200 0.401 0.000 0.981 46 S CB -0.767 62.641 63.200 0.348 0.000 0.818 46 S HN 0.726 nan 8.310 nan 0.000 0.472 47 W N 2.835 124.257 121.300 0.202 0.000 2.358 47 W HA -0.134 4.526 4.660 -0.000 0.000 0.303 47 W C 2.062 178.735 176.519 0.258 0.000 1.208 47 W CA 1.825 59.333 57.345 0.270 0.000 1.274 47 W CB -0.841 28.806 29.460 0.312 0.000 1.138 47 W HN 0.575 nan 8.180 nan 0.000 0.515 48 H N -0.599 118.748 119.070 0.461 0.000 2.321 48 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 48 H C 2.040 177.397 175.328 0.048 0.000 1.087 48 H CA 1.459 57.633 56.048 0.210 0.000 1.319 48 H CB -0.240 29.610 29.762 0.146 0.000 1.379 48 H HN 0.035 nan 8.280 nan 0.000 0.501 49 N N 0.191 118.968 118.700 0.128 0.000 2.188 49 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 49 N C 0.738 175.871 175.510 -0.627 0.000 1.018 49 N CA 0.574 53.481 53.050 -0.239 0.000 0.858 49 N CB -0.355 38.018 38.487 -0.190 0.000 0.989 49 N HN 0.196 nan 8.380 nan 0.000 0.426 53 N N 1.265 119.894 118.700 -0.120 0.000 2.142 53 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 53 N C 1.750 177.257 175.510 -0.005 0.000 1.023 53 N CA 1.583 54.564 53.050 -0.115 0.000 0.852 53 N CB 0.071 38.376 38.487 -0.304 0.000 0.998 53 N HN -0.029 nan 8.380 nan 0.000 0.424 54 V N 1.773 121.722 119.914 0.057 0.000 2.343 54 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 54 V C 2.431 178.546 176.094 0.035 0.000 1.051 54 V CA 1.768 64.116 62.300 0.079 0.000 1.036 54 V CB -0.817 31.081 31.823 0.125 0.000 0.654 54 V HN 0.281 nan 8.190 nan 0.000 0.451 55 A N -0.206 122.661 122.820 0.079 0.000 1.969 55 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 55 A C 2.396 180.059 177.584 0.131 0.000 1.169 55 A CA 1.827 53.940 52.037 0.127 0.000 0.635 55 A CB -0.623 18.495 19.000 0.198 0.000 0.810 55 A HN 0.549 nan 8.150 nan 0.000 0.445 56 A N -0.181 122.707 122.820 0.114 0.000 1.898 56 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 56 A C 2.135 179.623 177.584 -0.160 0.000 1.181 56 A CA 1.417 53.360 52.037 -0.157 0.000 0.620 56 A CB -0.562 18.371 19.000 -0.112 0.000 0.819 56 A HN 0.458 nan 8.150 nan 0.000 0.442 57 L N -0.767 120.398 121.223 -0.097 0.000 2.093 57 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 57 L C 2.510 179.292 176.870 -0.146 0.000 1.085 57 L CA 0.831 55.606 54.840 -0.109 0.000 0.755 57 L CB -0.434 41.586 42.059 -0.066 0.000 0.904 57 L HN 0.362 nan 8.230 nan 0.000 0.435 58 L N -0.247 120.871 121.223 -0.174 0.000 2.093 58 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 58 L C 2.690 179.429 176.870 -0.218 0.000 1.085 58 L CA 1.267 55.935 54.840 -0.288 0.000 0.755 58 L CB -0.364 41.445 42.059 -0.417 0.000 0.904 58 L HN 0.236 nan 8.230 nan 0.000 0.435 59 K N -0.523 119.778 120.400 -0.165 0.000 2.025 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 59 K C 2.012 178.531 176.600 -0.134 0.000 1.049 59 K CA 1.832 58.031 56.287 -0.146 0.000 0.933 59 K CB -0.025 32.342 32.500 -0.222 0.000 0.714 59 K HN 0.175 nan 8.250 nan 0.000 0.438 60 T N 1.512 115.976 114.554 -0.150 0.000 2.708 60 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 60 T C 1.209 175.853 174.700 -0.093 0.000 1.037 60 T CA 1.621 63.648 62.100 -0.120 0.000 1.146 60 T CB -0.351 68.437 68.868 -0.133 0.000 0.865 60 T HN 0.302 nan 8.240 nan 0.000 0.435 61 D N 1.312 121.646 120.400 -0.111 0.000 2.117 61 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 61 D C 2.357 178.618 176.300 -0.066 0.000 0.987 61 D CA 1.289 55.233 54.000 -0.093 0.000 0.829 61 D CB -0.462 40.263 40.800 -0.126 0.000 0.961 61 D HN 0.403 nan 8.370 nan 0.000 0.460 62 A N 0.279 123.057 122.820 -0.071 0.000 1.930 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 62 A C 2.362 179.972 177.584 0.044 0.000 1.175 62 A CA 1.882 53.915 52.037 -0.007 0.000 0.627 62 A CB -0.767 18.233 19.000 0.000 0.000 0.815 62 A HN 0.197 nan 8.150 nan 0.000 0.443 63 T N 0.761 115.330 114.554 0.025 0.000 2.777 63 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 63 T C 1.819 176.581 174.700 0.103 0.000 1.040 63 T CA 1.483 63.632 62.100 0.082 0.000 1.141 63 T CB -0.371 68.515 68.868 0.030 0.000 0.868 63 T HN 0.482 nan 8.240 nan 0.000 0.444 64 N N 1.189 119.912 118.700 0.039 0.000 2.244 64 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 64 N C 1.709 177.250 175.510 0.051 0.000 1.016 64 N CA 0.533 53.605 53.050 0.036 0.000 0.866 64 N CB -0.515 37.974 38.487 0.003 0.000 0.980 64 N HN 0.219 nan 8.380 nan 0.000 0.430 65 L N 0.125 121.364 121.223 0.026 0.000 2.027 65 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 65 L C 2.156 179.051 176.870 0.042 0.000 1.074 65 L CA 1.527 56.345 54.840 -0.037 0.000 0.745 65 L CB -1.127 40.825 42.059 -0.177 0.000 0.898 65 L HN 0.137 nan 8.230 nan 0.000 0.433 66 Y N 0.590 120.886 120.300 -0.008 0.000 2.145 66 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 66 Y C 2.358 178.352 175.900 0.157 0.000 1.145 66 Y CA 2.087 60.252 58.100 0.108 0.000 1.148 66 Y CB -0.486 38.037 38.460 0.104 0.000 0.981 66 Y HN 0.348 nan 8.280 nan 0.000 0.507 67 N N 0.572 119.270 118.700 -0.003 0.000 2.166 67 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 67 N C 1.996 177.498 175.510 -0.014 0.000 1.019 67 N CA 1.404 54.407 53.050 -0.078 0.000 0.856 67 N CB -0.785 37.717 38.487 0.025 0.000 0.993 67 N HN 0.535 nan 8.380 nan 0.000 0.426 68 A N -0.258 122.595 122.820 0.056 0.000 1.933 68 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 68 A C 2.031 179.611 177.584 -0.006 0.000 1.175 68 A CA 1.131 53.212 52.037 0.075 0.000 0.628 68 A CB -0.900 18.126 19.000 0.044 0.000 0.814 68 A HN 0.386 nan 8.150 nan 0.000 0.444 69 W N -0.777 120.485 121.300 -0.065 0.000 2.481 69 W HA 0.046 4.706 4.660 -0.000 0.000 0.293 69 W C 2.217 178.710 176.519 -0.043 0.000 1.201 69 W CA 1.175 58.523 57.345 0.005 0.000 1.328 69 W CB -0.199 29.299 29.460 0.063 0.000 1.112 69 W HN 0.443 nan 8.180 nan 0.000 0.546 70 N N -1.567 117.139 118.700 0.010 0.000 2.395 70 N HA -0.060 4.680 4.740 -0.000 0.000 0.175 70 N C 1.386 176.846 175.510 -0.083 0.000 1.029 70 N CA 1.620 54.586 53.050 -0.139 0.000 0.897 70 N CB 0.101 38.219 38.487 -0.614 0.000 0.991 70 N HN -0.152 nan 8.380 nan 0.000 0.441 71 S N -2.146 113.515 115.700 -0.065 0.000 3.148 71 S HA 0.305 4.775 4.470 -0.000 0.000 0.246 71 S C -0.197 174.417 174.600 0.022 0.000 1.041 71 S CA -0.443 57.745 58.200 -0.019 0.000 0.813 71 S CB 0.550 63.734 63.200 -0.027 0.000 0.813 71 S HN 0.161 nan 8.310 nan 0.000 0.546 72 S N -0.006 115.720 115.700 0.044 0.000 2.563 72 S HA 0.601 5.071 4.470 -0.000 0.000 0.279 72 S C -2.358 172.330 174.600 0.146 0.000 1.155 72 S CA -0.475 57.770 58.200 0.075 0.000 0.928 72 S CB 1.157 64.382 63.200 0.042 0.000 1.107 72 S HN 0.299 nan 8.310 nan 0.000 0.462 73 Y N 3.968 124.271 120.300 0.005 0.000 2.393 73 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 73 Y C 0.395 176.307 175.900 0.019 0.000 0.988 73 Y CA -0.764 57.343 58.100 0.010 0.000 1.078 73 Y CB 1.134 39.622 38.460 0.047 0.000 1.203 73 Y HN 0.908 nan 8.280 nan 0.000 0.453 74 K N 4.260 124.372 120.400 -0.479 0.000 3.035 74 K HA -0.237 4.083 4.320 -0.000 0.000 0.262 74 K C 0.840 177.341 176.600 -0.165 0.000 1.024 74 K CA 0.977 57.019 56.287 -0.409 0.000 0.748 74 K CB -1.648 30.524 32.500 -0.545 0.000 1.247 74 K HN 1.318 nan 8.250 nan 0.000 0.482 75 G N -1.961 106.784 108.800 -0.090 0.000 2.168 75 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 75 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 75 G C 0.453 175.341 174.900 -0.020 0.000 0.977 75 G CA 0.734 45.809 45.100 -0.043 0.000 0.659 75 G HN 0.821 nan 8.290 nan 0.000 0.533 76 G N -0.794 108.001 108.800 -0.009 0.000 3.234 76 G HA2 0.633 4.593 3.960 -0.000 0.000 0.159 76 G HA3 0.633 4.593 3.960 -0.000 0.000 0.159 76 G C -0.136 174.789 174.900 0.040 0.000 1.175 76 G CA -0.098 45.010 45.100 0.013 0.000 0.900 76 G HN 0.470 nan 8.290 nan 0.000 0.621 77 E N 0.658 120.885 120.200 0.046 0.000 2.436 77 E HA 0.300 4.650 4.350 -0.000 0.000 0.262 77 E C 0.612 177.261 176.600 0.082 0.000 1.063 77 E CA 0.155 56.584 56.400 0.048 0.000 0.944 77 E CB 0.676 30.394 29.700 0.030 0.000 0.950 77 E HN 0.491 nan 8.360 nan 0.000 0.444 78 S N 1.600 117.337 115.700 0.062 0.000 2.572 78 S HA -0.057 4.413 4.470 -0.000 0.000 0.279 78 S C 0.635 175.260 174.600 0.041 0.000 1.341 78 S CA -0.402 57.840 58.200 0.071 0.000 1.043 78 S CB 0.423 63.657 63.200 0.057 0.000 0.887 78 S HN 0.604 nan 8.310 nan 0.000 0.516 79 Y N 2.698 122.882 120.300 -0.195 0.000 2.293 79 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 79 Y C 2.502 178.222 175.900 -0.300 0.000 1.137 79 Y CA 1.632 59.456 58.100 -0.459 0.000 1.202 79 Y CB -0.854 36.883 38.460 -1.205 0.000 0.990 79 Y HN 0.915 nan 8.280 nan 0.000 0.537 80 A N -0.465 122.414 122.820 0.097 0.000 1.908 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 80 A C 2.468 180.159 177.584 0.178 0.000 1.181 80 A CA 2.303 54.542 52.037 0.337 0.000 0.627 80 A CB -1.314 17.909 19.000 0.372 0.000 0.818 80 A HN 0.558 nan 8.150 nan 0.000 0.445 81 S N 0.023 115.769 115.700 0.078 0.000 2.355 81 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 81 S C 1.935 176.528 174.600 -0.011 0.000 1.031 81 S CA 1.452 59.673 58.200 0.036 0.000 0.993 81 S CB -0.812 62.400 63.200 0.021 0.000 0.859 81 S HN 0.431 nan 8.310 nan 0.000 0.453 82 L N -0.538 120.639 121.223 -0.077 0.000 2.046 82 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 82 L C 2.575 179.404 176.870 -0.069 0.000 1.077 82 L CA 1.768 56.535 54.840 -0.123 0.000 0.747 82 L CB -0.609 41.301 42.059 -0.247 0.000 0.896 82 L HN 0.270 nan 8.230 nan 0.000 0.432 83 F N 0.793 120.593 119.950 -0.251 0.000 2.113 83 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 83 F C 2.494 178.345 175.800 0.083 0.000 1.103 83 F CA 1.559 59.525 58.000 -0.056 0.000 1.248 83 F CB -0.119 38.911 39.000 0.050 0.000 0.999 83 F HN -0.141 nan 8.300 nan 0.000 0.475 84 K N -0.327 120.168 120.400 0.159 0.000 2.148 84 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 84 K C 2.172 178.668 176.600 -0.174 0.000 1.050 84 K CA 1.060 57.390 56.287 0.072 0.000 0.942 84 K CB -0.376 32.192 32.500 0.114 0.000 0.724 84 K HN 0.308 nan 8.250 nan 0.000 0.446 85 A N 1.457 124.141 122.820 -0.227 0.000 1.970 85 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 85 A C 0.200 177.342 177.584 -0.738 0.000 1.170 85 A CA 1.122 52.918 52.037 -0.401 0.000 0.645 85 A CB -0.805 18.082 19.000 -0.189 0.000 0.816 85 A HN 0.651 nan 8.150 nan 0.000 0.447 86 H N -0.199 118.827 119.070 -0.073 0.000 2.394 86 H HA -0.143 4.413 4.556 -0.000 0.000 0.322 86 H C 0.544 175.856 175.328 -0.026 0.000 1.012 86 H CA 0.674 56.688 56.048 -0.057 0.000 1.084 86 H CB -2.438 27.247 29.762 -0.129 0.000 1.597 86 H HN 0.454 nan 8.280 nan 0.000 0.375 87 S N -0.991 114.706 115.700 -0.004 0.000 2.556 87 S HA 0.451 4.921 4.470 -0.000 0.000 0.216 87 S C 1.645 176.257 174.600 0.020 0.000 0.970 87 S CA 0.371 58.569 58.200 -0.003 0.000 0.912 87 S CB 1.072 64.247 63.200 -0.041 0.000 0.790 87 S HN 1.252 nan 8.310 nan 0.000 0.504 88 G N 0.075 108.894 108.800 0.032 0.000 4.338 88 G HA2 0.397 4.357 3.960 -0.000 0.000 0.195 88 G HA3 0.397 4.357 3.960 -0.000 0.000 0.195 88 G C -0.003 174.893 174.900 -0.006 0.000 1.164 88 G CA 0.154 45.262 45.100 0.014 0.000 0.872 88 G HN 0.981 nan 8.290 nan 0.000 0.301 89 S N 0.954 116.646 115.700 -0.013 0.000 2.594 89 S HA 0.739 5.209 4.470 -0.000 0.000 0.296 89 S C -1.957 172.600 174.600 -0.072 0.000 1.124 89 S CA -1.157 57.011 58.200 -0.052 0.000 1.011 89 S CB 1.916 65.103 63.200 -0.022 0.000 1.016 89 S HN 0.057 nan 8.310 nan 0.000 0.485 90 P HA 0.216 nan 4.420 nan 0.000 0.253 90 P C -1.061 175.832 177.300 -0.678 0.000 1.260 90 P CA 0.317 63.128 63.100 -0.481 0.000 0.800 90 P CB -0.320 31.010 31.700 -0.618 0.000 1.162 91 Y N -0.344 119.990 120.300 0.056 0.000 2.338 91 Y HA 0.591 5.141 4.550 -0.000 0.000 0.328 91 Y C 1.164 177.071 175.900 0.012 0.000 0.965 91 Y CA -1.098 57.005 58.100 0.005 0.000 1.208 91 Y CB 1.249 39.671 38.460 -0.064 0.000 1.132 91 Y HN -0.163 nan 8.280 nan 0.000 0.469 92 A N 1.879 124.758 122.820 0.099 0.000 2.267 92 A HA 0.394 4.714 4.320 -0.000 0.000 0.213 92 A C 0.478 178.113 177.584 0.084 0.000 1.192 92 A CA 0.628 52.711 52.037 0.077 0.000 0.851 92 A CB -0.016 19.003 19.000 0.031 0.000 0.881 92 A HN 0.585 nan 8.150 nan 0.000 0.494 93 S N -3.407 112.289 115.700 -0.008 0.000 2.596 93 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 93 S C 0.687 174.892 174.600 -0.658 0.000 1.155 93 S CA -0.011 58.069 58.200 -0.200 0.000 0.827 93 S CB 1.137 64.265 63.200 -0.120 0.000 1.130 93 S HN 0.901 nan 8.310 nan 0.000 0.467 94 A N 0.513 122.772 122.820 -0.935 0.000 1.972 94 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 94 A C 1.967 179.308 177.584 -0.406 0.000 1.169 94 A CA 1.631 53.178 52.037 -0.817 0.000 0.635 94 A CB -0.939 17.774 19.000 -0.479 0.000 0.810 94 A HN 1.068 nan 8.150 nan 0.000 0.446 95 L N -0.001 121.063 121.223 -0.265 0.000 2.017 95 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 95 L C 2.460 179.248 176.870 -0.137 0.000 1.073 95 L CA 2.612 57.357 54.840 -0.159 0.000 0.745 95 L CB -0.824 41.172 42.059 -0.105 0.000 0.894 95 L HN 0.273 nan 8.230 nan 0.000 0.432 96 S N -1.367 114.263 115.700 -0.118 0.000 2.383 96 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 96 S C 2.063 176.630 174.600 -0.054 0.000 1.030 96 S CA 1.382 59.579 58.200 -0.006 0.000 1.002 96 S CB -0.749 62.509 63.200 0.097 0.000 0.829 96 S HN 0.653 nan 8.310 nan 0.000 0.467 97 C N 0.766 119.884 119.300 -0.303 0.000 2.436 97 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 97 C C 2.648 177.466 174.990 -0.287 0.000 1.241 97 C CA 0.468 59.134 59.018 -0.587 0.000 1.721 97 C CB -1.293 25.903 27.740 -0.906 0.000 2.043 97 C HN 0.413 nan 8.230 nan 0.000 0.472 98 V N 0.882 120.655 119.914 -0.235 0.000 2.490 98 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 98 V C 2.348 178.375 176.094 -0.112 0.000 1.061 98 V CA 1.857 64.056 62.300 -0.168 0.000 1.064 98 V CB -0.752 30.992 31.823 -0.132 0.000 0.670 98 V HN 0.619 nan 8.190 nan 0.000 0.461 99 E N -0.177 119.973 120.200 -0.083 0.000 2.106 99 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 99 E C 2.202 178.775 176.600 -0.045 0.000 0.984 99 E CA 1.289 57.666 56.400 -0.039 0.000 0.806 99 E CB -0.023 29.671 29.700 -0.010 0.000 0.750 99 E HN 0.616 nan 8.360 nan 0.000 0.458 100 E N 1.271 121.422 120.200 -0.081 0.000 2.047 100 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 100 E C 1.894 178.365 176.600 -0.215 0.000 0.987 100 E CA 0.861 57.166 56.400 -0.158 0.000 0.799 100 E CB -0.151 29.375 29.700 -0.291 0.000 0.752 100 E HN 0.190 nan 8.360 nan 0.000 0.449 101 I N -0.282 120.160 120.570 -0.214 0.000 2.118 101 I HA -0.309 3.860 4.170 -0.000 0.000 0.241 101 I C 2.223 178.324 176.117 -0.027 0.000 1.070 101 I CA 1.137 62.340 61.300 -0.162 0.000 1.327 101 I CB -0.318 37.446 38.000 -0.394 0.000 1.034 101 I HN 0.072 nan 8.210 nan 0.000 0.405 102 V N 0.432 120.327 119.914 -0.030 0.000 2.358 102 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 102 V C 2.074 178.180 176.094 0.019 0.000 1.047 102 V CA 1.890 64.198 62.300 0.013 0.000 1.035 102 V CB -0.662 31.169 31.823 0.013 0.000 0.658 102 V HN 0.377 nan 8.190 nan 0.000 0.452 103 D N 0.122 120.528 120.400 0.010 0.000 2.123 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 103 D C 2.237 178.567 176.300 0.050 0.000 0.992 103 D CA 1.111 55.126 54.000 0.026 0.000 0.833 103 D CB -0.179 40.637 40.800 0.027 0.000 0.954 103 D HN 0.282 nan 8.370 nan 0.000 0.455 104 K N 0.045 120.489 120.400 0.073 0.000 2.288 104 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 104 K C 2.246 178.919 176.600 0.122 0.000 1.048 104 K CA 0.113 56.484 56.287 0.141 0.000 0.956 104 K CB -0.504 32.160 32.500 0.272 0.000 0.746 104 K HN 0.240 nan 8.250 nan 0.000 0.461 105 C N 0.727 120.089 119.300 0.102 0.000 2.453 105 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 105 C C 2.862 177.864 174.990 0.020 0.000 1.262 105 C CA 0.900 59.958 59.018 0.068 0.000 1.718 105 C CB -0.797 26.982 27.740 0.066 0.000 2.031 105 C HN 0.509 nan 8.230 nan 0.000 0.480 106 A N 0.399 123.228 122.820 0.015 0.000 1.933 106 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 106 A C 1.988 179.573 177.584 0.000 0.000 1.175 106 A CA 1.760 53.795 52.037 -0.003 0.000 0.628 106 A CB -0.587 18.414 19.000 0.000 0.000 0.814 106 A HN 0.723 nan 8.150 nan 0.000 0.444 107 E N -1.013 119.200 120.200 0.022 0.000 2.077 107 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 107 E C 1.820 178.423 176.600 0.004 0.000 0.989 107 E CA 1.240 57.656 56.400 0.025 0.000 0.800 107 E CB -0.217 29.517 29.700 0.057 0.000 0.746 107 E HN 0.576 nan 8.360 nan 0.000 0.452 108 I N 0.781 121.348 120.570 -0.005 0.000 2.439 108 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 108 I C 2.035 178.111 176.117 -0.069 0.000 1.139 108 I CA 0.899 62.173 61.300 -0.043 0.000 1.438 108 I CB -0.253 37.706 38.000 -0.067 0.000 1.085 108 I HN -0.013 nan 8.210 nan 0.000 0.427 109 A N 0.229 123.013 122.820 -0.061 0.000 1.898 109 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 109 A C 2.294 179.832 177.584 -0.076 0.000 1.181 109 A CA 1.849 53.840 52.037 -0.078 0.000 0.620 109 A CB -0.996 17.962 19.000 -0.069 0.000 0.819 109 A HN 0.588 nan 8.150 nan 0.000 0.442 110 N N -0.236 118.433 118.700 -0.052 0.000 2.084 110 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 110 N C 1.844 177.322 175.510 -0.053 0.000 1.030 110 N CA 1.774 54.798 53.050 -0.043 0.000 0.849 110 N CB -0.249 38.226 38.487 -0.019 0.000 1.012 110 N HN 0.682 nan 8.380 nan 0.000 0.423 111 E N 0.123 120.293 120.200 -0.051 0.000 2.077 111 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 111 E C 2.069 178.593 176.600 -0.127 0.000 0.989 111 E CA 0.819 57.184 56.400 -0.058 0.000 0.800 111 E CB 0.198 29.880 29.700 -0.031 0.000 0.746 111 E HN 0.149 nan 8.360 nan 0.000 0.452 112 V N 0.448 120.259 119.914 -0.172 0.000 2.255 112 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 112 V C 2.345 178.287 176.094 -0.255 0.000 1.051 112 V CA 2.083 64.212 62.300 -0.286 0.000 1.018 112 V CB -0.907 30.767 31.823 -0.248 0.000 0.641 112 V HN 0.488 nan 8.190 nan 0.000 0.445 113 G N -0.231 108.467 108.800 -0.170 0.000 2.404 113 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 113 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 113 G C 1.783 176.620 174.900 -0.104 0.000 1.189 113 G CA 1.463 46.476 45.100 -0.146 0.000 0.789 113 G HN 0.558 nan 8.290 nan 0.000 0.533 114 T N -2.094 112.417 114.554 -0.071 0.000 3.014 114 T HA 0.479 4.829 4.350 -0.000 0.000 0.263 114 T C 2.126 176.825 174.700 -0.001 0.000 1.078 114 T CA 1.614 63.698 62.100 -0.027 0.000 1.135 114 T CB 0.189 69.049 68.868 -0.014 0.000 0.895 114 T HN 0.327 nan 8.240 nan 0.000 0.480 115 A N 1.507 124.312 122.820 -0.024 0.000 2.016 115 A HA 0.404 4.724 4.320 -0.000 0.000 0.202 115 A C 2.233 179.818 177.584 0.003 0.000 1.632 115 A CA 0.155 52.199 52.037 0.011 0.000 0.891 115 A CB -0.012 18.998 19.000 0.017 0.000 1.103 115 A HN 0.325 nan 8.150 nan 0.000 0.547 116 K N 0.064 120.384 120.400 -0.133 0.000 2.057 116 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 116 K C 1.673 178.217 176.600 -0.092 0.000 1.049 116 K CA 1.738 57.867 56.287 -0.264 0.000 0.931 116 K CB -0.264 31.713 32.500 -0.872 0.000 0.714 116 K HN 0.511 nan 8.250 nan 0.000 0.440 117 I N -0.189 120.303 120.570 -0.130 0.000 2.556 117 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 117 I C 2.514 178.751 176.117 0.200 0.000 1.105 117 I CA 0.707 62.027 61.300 0.033 0.000 1.436 117 I CB -0.405 37.452 38.000 -0.238 0.000 1.139 117 I HN 0.189 nan 8.210 nan 0.000 0.438 118 G N 0.756 109.609 108.800 0.088 0.000 2.418 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 118 G C 1.211 176.237 174.900 0.210 0.000 1.158 118 G CA 0.874 46.060 45.100 0.143 0.000 0.771 118 G HN 0.238 nan 8.290 nan 0.000 0.545 119 D N 1.251 121.752 120.400 0.169 0.000 2.084 119 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 119 D C 0.185 176.596 176.300 0.185 0.000 0.990 119 D CA 1.032 55.128 54.000 0.159 0.000 0.826 119 D CB -1.294 39.591 40.800 0.141 0.000 0.971 119 D HN 0.233 nan 8.370 nan 0.000 0.453 120 P HA -0.146 nan 4.420 nan 0.000 0.215 120 P C 1.468 178.893 177.300 0.209 0.000 1.153 120 P CA 0.965 64.180 63.100 0.191 0.000 0.853 120 P CB -0.163 31.641 31.700 0.174 0.000 0.788 121 Y N 1.145 121.543 120.300 0.164 0.000 2.097 121 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 121 Y C 1.875 177.849 175.900 0.124 0.000 1.152 121 Y CA 1.973 60.151 58.100 0.131 0.000 1.136 121 Y CB -1.222 37.315 38.460 0.128 0.000 0.975 121 Y HN -0.100 nan 8.280 nan 0.000 0.498 122 N N -0.185 118.614 118.700 0.164 0.000 2.244 122 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 122 N C 1.773 177.284 175.510 0.001 0.000 1.016 122 N CA 1.233 54.315 53.050 0.052 0.000 0.866 122 N CB -0.241 38.324 38.487 0.128 0.000 0.980 122 N HN 0.324 nan 8.380 nan 0.000 0.430 123 L N -0.649 120.599 121.223 0.042 0.000 2.017 123 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 123 L C 2.026 178.888 176.870 -0.014 0.000 1.073 123 L CA 1.244 56.095 54.840 0.018 0.000 0.745 123 L CB -0.421 41.662 42.059 0.040 0.000 0.894 123 L HN 0.262 nan 8.230 nan 0.000 0.432 124 Y N 0.799 121.017 120.300 -0.137 0.000 2.145 124 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 124 Y C 2.538 178.312 175.900 -0.210 0.000 1.145 124 Y CA 1.570 59.565 58.100 -0.175 0.000 1.148 124 Y CB 0.042 38.384 38.460 -0.196 0.000 0.981 124 Y HN -0.021 nan 8.280 nan 0.000 0.507 125 K N -0.084 120.266 120.400 -0.084 0.000 2.211 125 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 125 K C 2.092 178.639 176.600 -0.090 0.000 1.050 125 K CA 1.032 57.231 56.287 -0.146 0.000 0.945 125 K CB -0.814 31.480 32.500 -0.344 0.000 0.732 125 K HN 0.384 nan 8.250 nan 0.000 0.451 126 A N 0.060 122.833 122.820 -0.079 0.000 2.167 126 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 126 A C 1.476 179.015 177.584 -0.076 0.000 1.151 126 A CA 1.368 53.370 52.037 -0.059 0.000 0.735 126 A CB -0.245 18.731 19.000 -0.040 0.000 0.802 126 A HN 0.386 nan 8.150 nan 0.000 0.467 127 G N -0.928 107.801 108.800 -0.119 0.000 2.179 127 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 127 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 127 G C -0.022 174.767 174.900 -0.185 0.000 0.990 127 G CA 0.090 45.096 45.100 -0.156 0.000 0.646 127 G HN 0.575 nan 8.290 nan 0.000 0.517 128 N N 1.705 120.308 118.700 -0.161 0.000 3.331 128 N HA 0.365 5.105 4.740 -0.000 0.000 0.303 128 N C 1.722 177.110 175.510 -0.203 0.000 1.326 128 N CA 0.446 53.414 53.050 -0.137 0.000 1.207 128 N CB 0.675 39.122 38.487 -0.067 0.000 1.477 128 N HN 0.465 nan 8.380 nan 0.000 0.541 129 T N -2.394 111.945 114.554 -0.357 0.000 2.777 129 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 129 T C 1.598 176.126 174.700 -0.287 0.000 1.040 129 T CA 0.935 62.713 62.100 -0.536 0.000 1.141 129 T CB -0.097 68.280 68.868 -0.818 0.000 0.868 129 T HN 0.390 nan 8.240 nan 0.000 0.444 130 E N 1.141 121.221 120.200 -0.200 0.000 2.058 130 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 130 E C 2.223 178.783 176.600 -0.066 0.000 0.997 130 E CA 1.573 57.884 56.400 -0.150 0.000 0.801 130 E CB -0.091 29.576 29.700 -0.054 0.000 0.746 130 E HN 0.637 nan 8.360 nan 0.000 0.450 131 E N 0.348 120.556 120.200 0.013 0.000 2.110 131 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 131 E C 1.820 178.459 176.600 0.064 0.000 0.988 131 E CA 1.161 57.619 56.400 0.097 0.000 0.804 131 E CB -0.258 29.471 29.700 0.049 0.000 0.745 131 E HN 0.378 nan 8.360 nan 0.000 0.458 132 A N 0.722 123.540 122.820 -0.003 0.000 1.883 132 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 132 A C 2.190 179.742 177.584 -0.053 0.000 1.186 132 A CA 1.290 53.341 52.037 0.024 0.000 0.624 132 A CB -0.758 18.298 19.000 0.094 0.000 0.822 132 A HN 0.202 nan 8.150 nan 0.000 0.444 133 L N -2.296 118.818 121.223 -0.182 0.000 2.083 133 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 133 L C 2.438 178.973 176.870 -0.558 0.000 1.083 133 L CA 1.245 55.838 54.840 -0.411 0.000 0.752 133 L CB -0.597 41.148 42.059 -0.524 0.000 0.899 133 L HN 0.424 nan 8.230 nan 0.000 0.433 134 Y N -0.323 119.805 120.300 -0.286 0.000 2.509 134 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 134 Y C 2.390 178.391 175.900 0.168 0.000 1.133 134 Y CA 0.539 58.575 58.100 -0.106 0.000 1.283 134 Y CB -0.509 37.972 38.460 0.035 0.000 1.001 134 Y HN 0.104 nan 8.280 nan 0.000 0.555 135 A N -0.656 122.328 122.820 0.273 0.000 2.218 135 A HA 0.155 4.475 4.320 -0.000 0.000 0.209 135 A C 0.749 178.691 177.584 0.596 0.000 1.168 135 A CA 0.057 52.325 52.037 0.385 0.000 0.804 135 A CB -0.527 18.611 19.000 0.229 0.000 0.834 135 A HN 0.002 nan 8.150 nan 0.000 0.482 136 V N 2.017 122.179 119.914 0.412 0.000 2.415 136 V HA 0.043 4.163 4.120 -0.000 0.000 0.267 136 V C 0.548 176.715 176.094 0.122 0.000 1.042 136 V CA -0.372 62.124 62.300 0.326 0.000 1.000 136 V CB 0.372 32.253 31.823 0.098 0.000 1.015 136 V HN 0.582 nan 8.190 nan 0.000 0.478 137 E N 3.728 123.808 120.200 -0.200 0.000 2.415 137 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 137 E C 0.621 176.928 176.600 -0.489 0.000 0.995 137 E CA 0.584 56.329 56.400 -1.092 0.000 0.915 137 E CB 0.278 29.652 29.700 -0.543 0.000 0.951 137 E HN 0.873 nan 8.360 nan 0.000 0.449 138 S N 2.764 118.033 115.700 -0.718 0.000 3.482 138 S HA -0.152 4.318 4.470 -0.000 0.000 0.294 138 S C 0.571 175.120 174.600 -0.085 0.000 1.244 138 S CA 0.858 58.972 58.200 -0.143 0.000 0.911 138 S CB -1.766 61.562 63.200 0.212 0.000 1.070 138 S HN 0.854 nan 8.310 nan 0.000 0.614 139 W N 0.760 121.883 121.300 -0.295 0.000 2.436 139 W HA -0.125 4.535 4.660 -0.000 0.000 0.284 139 W C 1.139 177.746 176.519 0.147 0.000 1.225 139 W CA 1.122 58.441 57.345 -0.043 0.000 1.271 139 W CB -0.939 28.502 29.460 -0.031 0.000 1.114 139 W HN 0.485 nan 8.180 nan 0.000 0.559 140 Y N 3.051 122.949 120.300 -0.669 0.000 2.193 140 Y HA -0.246 4.304 4.550 -0.000 0.000 0.285 140 Y C 2.951 178.587 175.900 -0.440 0.000 1.166 140 Y CA 2.234 59.871 58.100 -0.772 0.000 1.181 140 Y CB -1.452 36.633 38.460 -0.626 0.000 0.976 140 Y HN 0.063 nan 8.280 nan 0.000 0.520 141 S N -3.409 112.058 115.700 -0.388 0.000 2.557 141 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 141 S C -0.244 174.329 174.600 -0.044 0.000 0.969 141 S CA -0.215 57.542 58.200 -0.738 0.000 0.927 141 S CB -0.660 61.608 63.200 -1.553 0.000 0.806 141 S HN 0.479 nan 8.310 nan 0.000 0.489 142 W N 1.496 122.771 121.300 -0.041 0.000 5.538 142 W HA -0.221 4.439 4.660 -0.000 0.000 0.377 142 W C 0.608 177.171 176.519 0.073 0.000 1.406 142 W CA 0.623 58.008 57.345 0.066 0.000 0.940 142 W CB -2.925 26.586 29.460 0.085 0.000 2.536 142 W HN 0.811 nan 8.180 nan 0.000 1.504 143 H N -0.601 118.538 119.070 0.115 0.000 2.652 143 H HA 0.204 4.760 4.556 -0.000 0.000 0.274 143 H C 2.025 177.300 175.328 -0.088 0.000 1.021 143 H CA 1.199 57.276 56.048 0.048 0.000 1.187 143 H CB 0.214 30.047 29.762 0.118 0.000 1.505 143 H HN -0.007 nan 8.280 nan 0.000 0.530 144 S N 0.205 115.765 115.700 -0.233 0.000 2.359 144 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 144 S C 2.097 176.091 174.600 -1.010 0.000 1.035 144 S CA 1.186 58.965 58.200 -0.701 0.000 1.018 144 S CB -0.188 62.774 63.200 -0.397 0.000 0.876 144 S HN 0.478 nan 8.310 nan 0.000 0.448 145 R N 1.361 121.549 120.500 -0.519 0.000 2.083 145 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 145 R C 2.108 178.163 176.300 -0.408 0.000 1.137 145 R CA 1.842 57.690 56.100 -0.421 0.000 0.951 145 R CB -0.519 29.657 30.300 -0.207 0.000 0.851 145 R HN 0.472 nan 8.270 nan 0.000 0.434 146 D N 0.190 120.358 120.400 -0.386 0.000 2.144 146 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 146 D C 1.517 177.561 176.300 -0.427 0.000 0.978 146 D CA 0.995 54.804 54.000 -0.319 0.000 0.833 146 D CB -0.387 40.327 40.800 -0.144 0.000 0.961 146 D HN 0.179 nan 8.370 nan 0.000 0.470 147 D N -0.020 119.931 120.400 -0.747 0.000 2.084 147 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 147 D C 1.852 178.079 176.300 -0.121 0.000 0.990 147 D CA 1.031 54.763 54.000 -0.447 0.000 0.826 147 D CB -0.140 40.409 40.800 -0.418 0.000 0.971 147 D HN 0.155 nan 8.370 nan 0.000 0.453 148 Y N 0.989 121.142 120.300 -0.246 0.000 2.293 148 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 148 Y C 2.793 178.531 175.900 -0.270 0.000 1.137 148 Y CA 0.967 58.931 58.100 -0.226 0.000 1.202 148 Y CB -1.331 36.988 38.460 -0.234 0.000 0.990 148 Y HN 0.018 nan 8.280 nan 0.000 0.537 149 T N 0.308 114.750 114.554 -0.186 0.000 2.746 149 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 149 T C 1.783 176.220 174.700 -0.438 0.000 1.039 149 T CA 1.460 63.345 62.100 -0.358 0.000 1.142 149 T CB -0.258 68.403 68.868 -0.346 0.000 0.866 149 T HN 0.288 nan 8.240 nan 0.000 0.444 150 N N 1.473 120.046 118.700 -0.212 0.000 2.166 150 N HA -0.027 4.712 4.740 -0.000 0.000 0.186 150 N C 1.708 177.146 175.510 -0.120 0.000 1.019 150 N CA 0.934 53.939 53.050 -0.075 0.000 0.856 150 N CB -0.536 37.928 38.487 -0.039 0.000 0.993 150 N HN 0.569 nan 8.380 nan 0.000 0.426 151 N N 0.375 118.985 118.700 -0.150 0.000 2.120 151 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 151 N C 1.352 176.767 175.510 -0.158 0.000 1.024 151 N CA 0.672 53.625 53.050 -0.163 0.000 0.852 151 N CB 0.029 38.438 38.487 -0.129 0.000 1.003 151 N HN 0.123 nan 8.380 nan 0.000 0.424 152 I N 0.397 120.844 120.570 -0.205 0.000 2.315 152 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 152 I C 1.550 177.584 176.117 -0.137 0.000 1.117 152 I CA 1.216 62.390 61.300 -0.209 0.000 1.404 152 I CB -1.331 36.493 38.000 -0.293 0.000 1.071 152 I HN 0.180 nan 8.210 nan 0.000 0.419 153 Y N 0.792 121.023 120.300 -0.114 0.000 2.403 153 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 153 Y C 2.971 178.802 175.900 -0.115 0.000 1.143 153 Y CA 0.797 58.822 58.100 -0.125 0.000 1.257 153 Y CB -1.131 37.262 38.460 -0.112 0.000 0.984 153 Y HN 0.117 nan 8.280 nan 0.000 0.550 154 S N -0.014 115.696 115.700 0.017 0.000 2.368 154 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 154 S C 2.075 176.712 174.600 0.061 0.000 1.030 154 S CA 1.315 59.502 58.200 -0.021 0.000 0.999 154 S CB -0.435 62.656 63.200 -0.181 0.000 0.844 154 S HN 0.417 nan 8.310 nan 0.000 0.459 155 I N 1.292 121.877 120.570 0.025 0.000 2.163 155 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 155 I C 2.818 178.970 176.117 0.059 0.000 1.085 155 I CA 1.527 62.857 61.300 0.051 0.000 1.347 155 I CB -0.468 37.524 38.000 -0.012 0.000 1.044 155 I HN 0.317 nan 8.210 nan 0.000 0.408 156 R N 1.261 121.749 120.500 -0.020 0.000 2.083 156 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 156 R C 2.113 178.310 176.300 -0.170 0.000 1.137 156 R CA 2.166 58.141 56.100 -0.208 0.000 0.951 156 R CB -0.281 29.855 30.300 -0.273 0.000 0.851 156 R HN 0.358 nan 8.270 nan 0.000 0.434 157 N N 0.611 119.290 118.700 -0.036 0.000 2.104 157 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 157 N C 1.621 177.221 175.510 0.150 0.000 1.024 157 N CA 1.676 54.750 53.050 0.040 0.000 0.853 157 N CB -0.509 38.002 38.487 0.040 0.000 1.008 157 N HN 0.358 nan 8.380 nan 0.000 0.424 158 A N -0.129 122.832 122.820 0.235 0.000 1.902 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 158 A C 2.162 179.958 177.584 0.354 0.000 1.181 158 A CA 1.137 53.408 52.037 0.390 0.000 0.623 158 A CB -0.899 18.375 19.000 0.456 0.000 0.818 158 A HN 0.395 nan 8.150 nan 0.000 0.443 159 Y N -1.530 118.877 120.300 0.180 0.000 2.314 159 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 159 Y C 1.845 177.939 175.900 0.323 0.000 1.129 159 Y CA 1.216 59.439 58.100 0.206 0.000 1.201 159 Y CB -0.157 38.417 38.460 0.189 0.000 0.999 159 Y HN 0.376 nan 8.280 nan 0.000 0.541 160 Y N -0.111 120.219 120.300 0.051 0.000 2.517 160 Y HA 0.244 4.794 4.550 -0.000 0.000 0.281 160 Y C 2.036 177.916 175.900 -0.034 0.000 1.125 160 Y CA 0.084 58.161 58.100 -0.037 0.000 1.283 160 Y CB -0.585 37.888 38.460 0.023 0.000 1.042 160 Y HN 0.163 nan 8.280 nan 0.000 0.547 161 G N 1.163 110.066 108.800 0.172 0.000 2.273 161 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.280 161 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.280 161 G C 0.137 175.079 174.900 0.071 0.000 1.047 161 G CA 0.628 45.794 45.100 0.110 0.000 0.869 161 G HN 0.588 nan 8.290 nan 0.000 0.502 162 S N -2.227 113.524 115.700 0.085 0.000 2.643 162 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 162 S C 0.418 175.030 174.600 0.020 0.000 1.166 162 S CA -0.479 57.748 58.200 0.045 0.000 0.815 162 S CB 1.312 64.555 63.200 0.072 0.000 1.139 162 S HN 0.481 nan 8.310 nan 0.000 0.472 163 L N 0.464 121.682 121.223 -0.009 0.000 2.701 163 L HA 0.311 4.651 4.340 -0.000 0.000 0.238 163 L C 0.845 177.686 176.870 -0.050 0.000 1.106 163 L CA 0.319 55.137 54.840 -0.037 0.000 0.898 163 L CB -0.107 41.922 42.059 -0.049 0.000 1.188 163 L HN 0.860 nan 8.230 nan 0.000 0.508 164 D N -0.522 119.865 120.400 -0.023 0.000 2.363 164 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 164 D C 1.388 177.676 176.300 -0.021 0.000 1.093 164 D CA 0.545 54.525 54.000 -0.033 0.000 0.837 164 D CB 0.519 41.308 40.800 -0.018 0.000 0.948 164 D HN 0.154 nan 8.370 nan 0.000 0.507 165 G N 0.248 109.058 108.800 0.016 0.000 2.159 165 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 165 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 165 G C -0.181 174.875 174.900 0.260 0.000 0.977 165 G CA -0.147 45.008 45.100 0.092 0.000 0.652 165 G HN 0.403 nan 8.290 nan 0.000 0.531 166 N N 0.201 119.003 118.700 0.169 0.000 2.421 166 N HA 0.522 5.262 4.740 -0.000 0.000 0.285 166 N C 0.388 175.901 175.510 0.005 0.000 1.027 166 N CA -0.475 52.613 53.050 0.063 0.000 0.918 166 N CB 1.215 39.710 38.487 0.013 0.000 1.152 166 N HN 0.253 nan 8.380 nan 0.000 0.485 167 I N 1.707 122.147 120.570 -0.216 0.000 2.517 167 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 167 I C 1.242 177.263 176.117 -0.159 0.000 1.106 167 I CA 0.057 61.147 61.300 -0.350 0.000 1.402 167 I CB 0.085 37.769 38.000 -0.528 0.000 1.399 167 I HN 0.310 nan 8.210 nan 0.000 0.535 168 N N 4.696 123.339 118.700 -0.095 0.000 2.525 168 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 168 N C 0.936 176.402 175.510 -0.073 0.000 1.194 168 N CA 0.085 53.101 53.050 -0.057 0.000 0.964 168 N CB 1.559 40.036 38.487 -0.017 0.000 1.126 168 N HN 0.752 nan 8.380 nan 0.000 0.452 169 A N 3.355 126.143 122.820 -0.053 0.000 1.978 169 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 169 A C 0.902 178.459 177.584 -0.045 0.000 1.170 169 A CA 1.251 53.258 52.037 -0.050 0.000 0.636 169 A CB -0.141 18.839 19.000 -0.034 0.000 0.810 169 A HN 0.748 nan 8.150 nan 0.000 0.448 170 N N 0.692 119.374 118.700 -0.031 0.000 2.839 170 N HA 0.141 4.881 4.740 -0.000 0.000 0.314 170 N C -0.530 174.967 175.510 -0.022 0.000 1.449 170 N CA 0.502 53.540 53.050 -0.020 0.000 1.050 170 N CB 0.543 39.031 38.487 0.001 0.000 1.364 170 N HN 0.539 nan 8.380 nan 0.000 0.512 171 S N -0.813 114.851 115.700 -0.060 0.000 2.664 171 S HA 0.339 4.809 4.470 -0.000 0.000 0.304 171 S C 1.112 175.630 174.600 -0.137 0.000 1.099 171 S CA -0.713 57.435 58.200 -0.086 0.000 1.003 171 S CB 1.908 65.025 63.200 -0.138 0.000 1.092 171 S HN 0.053 nan 8.310 nan 0.000 0.525 172 L N 2.005 123.128 121.223 -0.166 0.000 2.083 172 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 172 L C 2.635 179.276 176.870 -0.381 0.000 1.083 172 L CA 2.224 56.953 54.840 -0.184 0.000 0.752 172 L CB -1.284 40.728 42.059 -0.078 0.000 0.899 172 L HN 0.982 nan 8.230 nan 0.000 0.433 173 S N -1.630 113.593 115.700 -0.795 0.000 2.359 173 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 173 S C 1.926 176.341 174.600 -0.309 0.000 1.035 173 S CA 2.056 59.764 58.200 -0.820 0.000 1.018 173 S CB -0.402 62.320 63.200 -0.796 0.000 0.876 173 S HN 0.640 nan 8.310 nan 0.000 0.448 174 T N 1.489 115.898 114.554 -0.242 0.000 2.821 174 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 174 T C 1.826 176.477 174.700 -0.082 0.000 1.046 174 T CA 1.324 63.341 62.100 -0.138 0.000 1.139 174 T CB -0.407 68.390 68.868 -0.118 0.000 0.871 174 T HN 0.265 nan 8.240 nan 0.000 0.454 175 V N 1.866 121.736 119.914 -0.075 0.000 2.295 175 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 175 V C 2.461 178.565 176.094 0.017 0.000 1.049 175 V CA 1.224 63.511 62.300 -0.022 0.000 1.024 175 V CB -0.524 31.291 31.823 -0.014 0.000 0.648 175 V HN 0.427 nan 8.190 nan 0.000 0.447 176 I N 0.695 121.276 120.570 0.019 0.000 2.252 176 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 176 I C 2.742 178.869 176.117 0.016 0.000 1.102 176 I CA 1.825 63.159 61.300 0.057 0.000 1.385 176 I CB -1.828 36.236 38.000 0.107 0.000 1.064 176 I HN 0.298 nan 8.210 nan 0.000 0.414 177 A N 1.184 123.998 122.820 -0.010 0.000 1.908 177 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 177 A C 2.494 180.072 177.584 -0.010 0.000 1.181 177 A CA 2.015 54.041 52.037 -0.020 0.000 0.627 177 A CB -1.371 17.603 19.000 -0.044 0.000 0.818 177 A HN 0.445 nan 8.150 nan 0.000 0.445 178 G N -1.360 107.438 108.800 -0.003 0.000 2.443 178 G HA2 0.128 4.088 3.960 -0.000 0.000 0.219 178 G HA3 0.128 4.088 3.960 -0.000 0.000 0.219 178 G C 1.442 176.360 174.900 0.030 0.000 1.131 178 G CA 1.267 46.371 45.100 0.007 0.000 0.775 178 G HN 0.819 nan 8.290 nan 0.000 0.547 179 A N -0.699 122.156 122.820 0.059 0.000 2.035 179 A HA 0.306 4.626 4.320 -0.000 0.000 0.208 179 A C 0.964 178.604 177.584 0.093 0.000 1.206 179 A CA 0.508 52.614 52.037 0.114 0.000 0.773 179 A CB 0.300 19.439 19.000 0.233 0.000 0.878 179 A HN 0.260 nan 8.150 nan 0.000 0.469 180 N N -0.569 118.135 118.700 0.006 0.000 2.827 180 N HA 0.039 4.779 4.740 -0.000 0.000 0.240 180 N C 0.514 175.974 175.510 -0.083 0.000 1.352 180 N CA 0.695 53.694 53.050 -0.086 0.000 0.760 180 N CB 0.782 39.063 38.487 -0.344 0.000 1.426 180 N HN 0.123 nan 8.380 nan 0.000 0.561 181 S N 0.159 115.834 115.700 -0.042 0.000 2.399 181 S HA -0.148 4.321 4.470 -0.000 0.000 0.231 181 S C 1.869 176.447 174.600 -0.036 0.000 1.022 181 S CA 1.613 59.794 58.200 -0.031 0.000 0.983 181 S CB -0.068 63.120 63.200 -0.020 0.000 0.803 181 S HN 0.379 nan 8.310 nan 0.000 0.480 182 S N 1.401 117.072 115.700 -0.049 0.000 2.356 182 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 182 S C 1.829 176.390 174.600 -0.064 0.000 1.032 182 S CA 1.192 59.363 58.200 -0.048 0.000 1.005 182 S CB -0.698 62.473 63.200 -0.049 0.000 0.867 182 S HN 0.493 nan 8.310 nan 0.000 0.449 183 L N 2.073 123.227 121.223 -0.115 0.000 2.046 183 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 183 L C 2.018 178.850 176.870 -0.062 0.000 1.077 183 L CA 2.678 57.436 54.840 -0.136 0.000 0.747 183 L CB -1.163 40.721 42.059 -0.291 0.000 0.896 183 L HN 0.409 nan 8.230 nan 0.000 0.432 184 D N -1.539 118.850 120.400 -0.018 0.000 2.097 184 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 184 D C 1.900 178.257 176.300 0.095 0.000 0.989 184 D CA 1.887 55.948 54.000 0.102 0.000 0.827 184 D CB -0.096 40.754 40.800 0.084 0.000 0.966 184 D HN 0.376 nan 8.370 nan 0.000 0.456 185 T N -0.190 114.386 114.554 0.037 0.000 2.788 185 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 185 T C 1.850 176.562 174.700 0.019 0.000 1.044 185 T CA 1.197 63.316 62.100 0.033 0.000 1.139 185 T CB -0.152 68.722 68.868 0.009 0.000 0.867 185 T HN 0.211 nan 8.240 nan 0.000 0.454 186 K N 0.435 120.829 120.400 -0.010 0.000 2.097 186 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 186 K C 2.173 178.747 176.600 -0.044 0.000 1.050 186 K CA 1.003 57.273 56.287 -0.028 0.000 0.938 186 K CB -0.246 32.227 32.500 -0.044 0.000 0.718 186 K HN 0.339 nan 8.250 nan 0.000 0.442 187 I N 1.300 121.831 120.570 -0.065 0.000 2.202 187 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 187 I C 2.134 178.190 176.117 -0.101 0.000 1.091 187 I CA 1.338 62.541 61.300 -0.162 0.000 1.368 187 I CB -0.167 37.618 38.000 -0.358 0.000 1.058 187 I HN 0.093 nan 8.210 nan 0.000 0.410 188 K N 0.585 121.016 120.400 0.052 0.000 2.057 188 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 188 K C 1.874 178.531 176.600 0.095 0.000 1.049 188 K CA 1.417 57.812 56.287 0.180 0.000 0.931 188 K CB -0.281 32.380 32.500 0.269 0.000 0.714 188 K HN 0.286 nan 8.250 nan 0.000 0.440 189 N N 0.935 119.663 118.700 0.047 0.000 2.188 189 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 189 N C 1.665 177.171 175.510 -0.007 0.000 1.018 189 N CA 1.253 54.316 53.050 0.022 0.000 0.858 189 N CB -0.295 38.197 38.487 0.009 0.000 0.989 189 N HN 0.179 nan 8.380 nan 0.000 0.426 190 A N 0.858 123.659 122.820 -0.032 0.000 1.969 190 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 190 A C 2.283 179.829 177.584 -0.063 0.000 1.169 190 A CA 0.730 52.733 52.037 -0.055 0.000 0.635 190 A CB -0.534 18.420 19.000 -0.075 0.000 0.810 190 A HN 0.197 nan 8.150 nan 0.000 0.445 191 I N -0.889 119.646 120.570 -0.058 0.000 2.202 191 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 191 I C 2.745 178.837 176.117 -0.042 0.000 1.091 191 I CA 1.733 62.996 61.300 -0.061 0.000 1.368 191 I CB -0.255 37.713 38.000 -0.053 0.000 1.058 191 I HN 0.374 nan 8.210 nan 0.000 0.410 192 Q N 1.628 121.429 119.800 0.002 0.000 2.084 192 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 192 Q C 2.077 178.066 176.000 -0.019 0.000 0.978 192 Q CA 1.809 57.625 55.803 0.021 0.000 0.844 192 Q CB -0.285 28.484 28.738 0.052 0.000 0.898 192 Q HN 0.309 nan 8.270 nan 0.000 0.426 193 K N -0.889 119.492 120.400 -0.032 0.000 2.057 193 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 193 K C 1.837 178.392 176.600 -0.075 0.000 1.049 193 K CA 1.260 57.519 56.287 -0.047 0.000 0.931 193 K CB -0.276 32.196 32.500 -0.046 0.000 0.714 193 K HN 0.264 nan 8.250 nan 0.000 0.440 194 A N 0.942 123.707 122.820 -0.092 0.000 1.898 194 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 194 A C 2.310 179.801 177.584 -0.155 0.000 1.181 194 A CA 1.666 53.630 52.037 -0.122 0.000 0.620 194 A CB -0.728 18.196 19.000 -0.127 0.000 0.819 194 A HN 0.461 nan 8.150 nan 0.000 0.442 195 A N -0.056 122.656 122.820 -0.180 0.000 1.877 195 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 195 A C 2.145 179.625 177.584 -0.173 0.000 1.186 195 A CA 2.053 53.928 52.037 -0.269 0.000 0.620 195 A CB -0.476 18.308 19.000 -0.359 0.000 0.822 195 A HN 0.553 nan 8.150 nan 0.000 0.443 196 K N -0.342 119.999 120.400 -0.099 0.000 2.097 196 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 196 K C 2.082 178.629 176.600 -0.087 0.000 1.049 196 K CA 1.212 57.458 56.287 -0.068 0.000 0.933 196 K CB -0.317 32.160 32.500 -0.038 0.000 0.717 196 K HN 0.354 nan 8.250 nan 0.000 0.442 197 A N 1.063 123.823 122.820 -0.100 0.000 1.930 197 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 197 A C 2.024 179.528 177.584 -0.133 0.000 1.175 197 A CA 1.236 53.209 52.037 -0.107 0.000 0.627 197 A CB -0.450 18.485 19.000 -0.109 0.000 0.815 197 A HN 0.338 nan 8.150 nan 0.000 0.443 198 I N -0.700 119.777 120.570 -0.155 0.000 2.252 198 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 198 I C 2.551 178.569 176.117 -0.165 0.000 1.102 198 I CA 0.964 62.155 61.300 -0.182 0.000 1.385 198 I CB -0.319 37.569 38.000 -0.187 0.000 1.064 198 I HN 0.295 nan 8.210 nan 0.000 0.414 199 Q N 0.460 120.176 119.800 -0.140 0.000 2.226 199 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 199 Q C 1.497 177.441 176.000 -0.093 0.000 0.975 199 Q CA 1.286 57.025 55.803 -0.107 0.000 0.866 199 Q CB -0.361 28.332 28.738 -0.075 0.000 0.915 199 Q HN 0.508 nan 8.270 nan 0.000 0.440 200 D N 0.247 120.590 120.400 -0.094 0.000 2.312 200 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 200 D C 0.524 176.762 176.300 -0.102 0.000 0.964 200 D CA 0.199 54.147 54.000 -0.087 0.000 0.877 200 D CB 0.085 40.839 40.800 -0.076 0.000 0.924 200 D HN 0.251 nan 8.370 nan 0.000 0.515 201 I N 2.318 122.820 120.570 -0.113 0.000 2.683 201 I HA -0.004 4.165 4.170 -0.000 0.000 0.286 201 I C -2.027 174.001 176.117 -0.148 0.000 1.175 201 I CA -1.471 59.767 61.300 -0.103 0.000 1.429 201 I CB 0.333 38.283 38.000 -0.083 0.000 1.371 201 I HN -0.278 nan 8.210 nan 0.000 0.569 202 P HA -0.006 nan 4.420 nan 0.000 0.268 202 P C -0.805 176.278 177.300 -0.362 0.000 1.205 202 P CA -0.301 62.527 63.100 -0.453 0.000 0.771 202 P CB 0.465 31.589 31.700 -0.959 0.000 0.858 203 Q N 5.295 124.977 119.800 -0.198 0.000 2.313 203 Q HA 0.257 4.597 4.340 -0.000 0.000 0.266 203 Q C -2.242 173.707 176.000 -0.085 0.000 0.989 203 Q CA -1.578 54.177 55.803 -0.080 0.000 0.890 203 Q CB -0.098 28.643 28.738 0.005 0.000 1.200 203 Q HN 0.295 nan 8.270 nan 0.000 0.396 204 P HA 0.076 nan 4.420 nan 0.000 0.284 204 P C -0.260 177.012 177.300 -0.047 0.000 1.258 204 P CA -0.529 62.411 63.100 -0.266 0.000 0.824 204 P CB 0.633 31.811 31.700 -0.869 0.000 1.038 205 F N 2.781 122.644 119.950 -0.144 0.000 2.202 205 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 205 F C 2.219 177.957 175.800 -0.104 0.000 1.082 205 F CA 1.449 59.398 58.000 -0.084 0.000 1.313 205 F CB -0.370 38.574 39.000 -0.094 0.000 1.024 205 F HN 0.245 nan 8.300 nan 0.000 0.495 206 R N 0.762 121.019 120.500 -0.405 0.000 2.139 206 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 206 R C 0.974 176.977 176.300 -0.496 0.000 1.145 206 R CA 1.759 57.550 56.100 -0.516 0.000 0.976 206 R CB -0.697 29.433 30.300 -0.283 0.000 0.866 206 R HN 0.326 nan 8.270 nan 0.000 0.449 207 N N -0.159 118.254 118.700 -0.478 0.000 2.280 207 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 207 N C -0.389 174.651 175.510 -0.784 0.000 1.109 207 N CA 0.418 53.127 53.050 -0.568 0.000 0.855 207 N CB 0.360 38.478 38.487 -0.615 0.000 0.974 207 N HN 0.369 nan 8.380 nan 0.000 0.482 208 H N -1.028 117.876 119.070 -0.277 0.000 2.767 208 H HA 0.352 4.908 4.556 -0.000 0.000 0.235 208 H C 1.303 176.523 175.328 -0.180 0.000 1.256 208 H CA -0.240 55.699 56.048 -0.183 0.000 0.957 208 H CB 0.390 30.103 29.762 -0.082 0.000 2.117 208 H HN -0.015 nan 8.280 nan 0.000 0.602 209 I N 1.793 122.143 120.570 -0.367 0.000 2.118 209 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 209 I C -0.486 175.546 176.117 -0.141 0.000 1.070 209 I CA 1.259 62.345 61.300 -0.357 0.000 1.327 209 I CB -0.652 37.000 38.000 -0.581 0.000 1.034 209 I HN 0.251 nan 8.210 nan 0.000 0.405 210 P HA 0.025 nan 4.420 nan 0.000 0.253 210 P C 0.351 177.689 177.300 0.064 0.000 1.260 210 P CA 0.321 63.319 63.100 -0.171 0.000 0.800 210 P CB -0.350 31.113 31.700 -0.395 0.000 1.162 211 S N 0.178 115.912 115.700 0.056 0.000 2.566 211 S HA 0.033 4.503 4.470 -0.000 0.000 0.280 211 S C 1.347 175.987 174.600 0.067 0.000 1.343 211 S CA -0.172 58.069 58.200 0.069 0.000 1.036 211 S CB 0.254 63.502 63.200 0.082 0.000 0.866 211 S HN -0.060 nan 8.310 nan 0.000 0.526 212 N N 1.957 120.679 118.700 0.035 0.000 2.149 212 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 212 N C 1.493 176.988 175.510 -0.025 0.000 1.019 212 N CA 1.656 54.711 53.050 0.009 0.000 0.857 212 N CB -0.639 37.849 38.487 0.002 0.000 0.997 212 N HN 0.769 nan 8.380 nan 0.000 0.426 213 E N -0.271 119.913 120.200 -0.026 0.000 2.110 213 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 213 E C 1.883 178.436 176.600 -0.078 0.000 0.988 213 E CA 1.171 57.539 56.400 -0.055 0.000 0.804 213 E CB -0.384 29.280 29.700 -0.060 0.000 0.745 213 E HN 0.301 nan 8.360 nan 0.000 0.458 214 T N 0.146 114.675 114.554 -0.042 0.000 2.708 214 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 214 T C 2.004 176.570 174.700 -0.223 0.000 1.037 214 T CA 1.321 63.370 62.100 -0.086 0.000 1.146 214 T CB -0.341 68.589 68.868 0.102 0.000 0.865 214 T HN -0.015 nan 8.240 nan 0.000 0.435 215 V N 1.794 121.559 119.914 -0.247 0.000 2.332 215 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 215 V C 2.885 178.862 176.094 -0.195 0.000 1.055 215 V CA 1.741 63.857 62.300 -0.307 0.000 1.038 215 V CB -1.221 30.478 31.823 -0.206 0.000 0.651 215 V HN 0.540 nan 8.190 nan 0.000 0.450 216 A N -0.163 122.576 122.820 -0.136 0.000 1.933 216 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 216 A C 1.679 179.187 177.584 -0.126 0.000 1.175 216 A CA 1.259 53.230 52.037 -0.110 0.000 0.628 216 A CB -0.553 18.396 19.000 -0.085 0.000 0.814 216 A HN 0.608 nan 8.150 nan 0.000 0.444 220 A N 0.786 123.549 122.820 -0.096 0.000 1.933 220 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 220 A C 2.281 179.809 177.584 -0.095 0.000 1.175 220 A CA 1.891 53.874 52.037 -0.090 0.000 0.628 220 A CB -0.928 18.015 19.000 -0.094 0.000 0.814 220 A HN 0.430 nan 8.150 nan 0.000 0.444 221 C N -1.121 118.115 119.300 -0.108 0.000 2.440 221 C HA 0.099 4.558 4.460 -0.000 0.000 0.278 221 C C 3.300 178.238 174.990 -0.087 0.000 1.295 221 C CA 0.685 59.639 59.018 -0.106 0.000 1.738 221 C CB -1.288 26.378 27.740 -0.123 0.000 1.987 221 C HN 0.707 nan 8.230 nan 0.000 0.492 222 A N 0.606 123.378 122.820 -0.080 0.000 1.930 222 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 222 A C 1.981 179.531 177.584 -0.056 0.000 1.175 222 A CA 1.615 53.615 52.037 -0.063 0.000 0.627 222 A CB -0.504 18.461 19.000 -0.058 0.000 0.815 222 A HN 0.704 nan 8.150 nan 0.000 0.443 223 E N -0.754 119.410 120.200 -0.061 0.000 2.072 223 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 223 E C 1.920 178.484 176.600 -0.062 0.000 0.985 223 E CA 1.095 57.462 56.400 -0.056 0.000 0.801 223 E CB -0.222 29.444 29.700 -0.056 0.000 0.750 223 E HN 0.490 nan 8.360 nan 0.000 0.452 224 L N 1.679 122.858 121.223 -0.072 0.000 2.017 224 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 224 L C 2.225 179.051 176.870 -0.073 0.000 1.073 224 L CA 1.886 56.677 54.840 -0.081 0.000 0.745 224 L CB -0.414 41.591 42.059 -0.090 0.000 0.894 224 L HN 0.083 nan 8.230 nan 0.000 0.432 225 E N -1.170 118.993 120.200 -0.062 0.000 2.085 225 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 225 E C 2.225 178.801 176.600 -0.040 0.000 0.994 225 E CA 1.490 57.862 56.400 -0.048 0.000 0.801 225 E CB -0.150 29.526 29.700 -0.041 0.000 0.743 225 E HN 0.580 nan 8.360 nan 0.000 0.453 226 S N 0.336 116.012 115.700 -0.040 0.000 2.356 226 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 226 S C 2.082 176.661 174.600 -0.034 0.000 1.032 226 S CA 1.071 59.252 58.200 -0.031 0.000 1.005 226 S CB -0.293 62.889 63.200 -0.030 0.000 0.867 226 S HN 0.436 nan 8.310 nan 0.000 0.449 227 I N 0.678 121.218 120.570 -0.050 0.000 2.493 227 I HA -0.108 4.062 4.170 -0.000 0.000 0.254 227 I C 1.764 177.844 176.117 -0.063 0.000 1.160 227 I CA 0.847 62.111 61.300 -0.058 0.000 1.445 227 I CB 0.003 37.957 38.000 -0.077 0.000 1.086 227 I HN 0.358 nan 8.210 nan 0.000 0.433 228 L N 0.712 121.896 121.223 -0.065 0.000 2.034 228 L HA -0.170 4.170 4.340 -0.000 0.000 0.203 228 L C 2.534 179.392 176.870 -0.020 0.000 1.074 228 L CA 1.547 56.353 54.840 -0.056 0.000 0.748 228 L CB -0.665 41.359 42.059 -0.058 0.000 0.905 228 L HN 0.187 nan 8.230 nan 0.000 0.439 229 K N -0.327 120.064 120.400 -0.014 0.000 2.296 229 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 229 K C 1.216 177.820 176.600 0.006 0.000 1.048 229 K CA 1.289 57.576 56.287 0.000 0.000 0.966 229 K CB -0.095 32.406 32.500 0.002 0.000 0.754 229 K HN 0.368 nan 8.250 nan 0.000 0.466 230 N N 0.906 119.607 118.700 0.002 0.000 2.426 230 N HA -0.019 4.721 4.740 -0.000 0.000 0.205 230 N C 0.948 176.471 175.510 0.022 0.000 1.040 230 N CA 0.793 53.848 53.050 0.010 0.000 0.990 230 N CB -0.037 38.452 38.487 0.003 0.000 1.215 230 N HN 0.059 nan 8.380 nan 0.000 0.491 231 D N 0.901 121.309 120.400 0.013 0.000 2.087 231 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 231 D C 1.835 178.171 176.300 0.060 0.000 0.993 231 D CA 0.772 54.788 54.000 0.027 0.000 0.828 231 D CB -0.358 40.436 40.800 -0.011 0.000 0.968 231 D HN 0.054 nan 8.370 nan 0.000 0.448 232 L N 0.794 122.036 121.223 0.032 0.000 2.005 232 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 232 L C 1.959 178.889 176.870 0.101 0.000 1.072 232 L CA 1.842 56.721 54.840 0.065 0.000 0.744 232 L CB -0.495 41.575 42.059 0.018 0.000 0.895 232 L HN -0.107 nan 8.230 nan 0.000 0.433 233 K N -1.034 119.401 120.400 0.059 0.000 2.032 233 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 233 K C 2.041 178.674 176.600 0.054 0.000 1.048 233 K CA 1.755 58.071 56.287 0.048 0.000 0.927 233 K CB -0.133 32.383 32.500 0.027 0.000 0.712 233 K HN 0.404 nan 8.250 nan 0.000 0.441 234 S N -0.153 115.584 115.700 0.062 0.000 2.382 234 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 234 S C 1.595 176.235 174.600 0.067 0.000 1.027 234 S CA 1.139 59.370 58.200 0.053 0.000 0.991 234 S CB -0.419 62.814 63.200 0.054 0.000 0.823 234 S HN 0.401 nan 8.310 nan 0.000 0.469 235 Y N 2.000 122.301 120.300 0.002 0.000 2.163 235 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 235 Y C 1.929 177.831 175.900 0.003 0.000 1.136 235 Y CA 1.188 59.291 58.100 0.004 0.000 1.147 235 Y CB -0.348 38.119 38.460 0.011 0.000 0.987 235 Y HN 0.160 nan 8.280 nan 0.000 0.509 236 I N -0.160 120.475 120.570 0.107 0.000 2.226 236 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 236 I C 2.568 178.654 176.117 -0.053 0.000 1.100 236 I CA 1.288 62.604 61.300 0.025 0.000 1.374 236 I CB -0.680 37.356 38.000 0.059 0.000 1.057 236 I HN 0.298 nan 8.210 nan 0.000 0.413 237 A N 0.221 123.019 122.820 -0.038 0.000 2.015 237 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 237 A C 1.308 178.848 177.584 -0.074 0.000 1.163 237 A CA 0.815 52.824 52.037 -0.046 0.000 0.646 237 A CB -0.629 18.357 19.000 -0.024 0.000 0.806 237 A HN 0.423 nan 8.150 nan 0.000 0.448 238 N N 1.206 119.836 118.700 -0.117 0.000 2.416 238 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 238 N C 0.337 175.759 175.510 -0.147 0.000 1.195 238 N CA -0.064 52.904 53.050 -0.136 0.000 0.943 238 N CB 0.057 38.432 38.487 -0.187 0.000 1.115 238 N HN 0.200 nan 8.380 nan 0.000 0.481 239 N N 1.707 120.348 118.700 -0.098 0.000 2.192 239 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 239 N C 1.039 176.493 175.510 -0.094 0.000 1.013 239 N CA 0.960 53.959 53.050 -0.084 0.000 0.863 239 N CB -0.096 38.356 38.487 -0.058 0.000 0.990 239 N HN 0.457 nan 8.380 nan 0.000 0.430 240 S N 0.833 116.470 115.700 -0.104 0.000 2.442 240 S HA -0.021 4.449 4.470 -0.000 0.000 0.236 240 S C 1.291 175.817 174.600 -0.124 0.000 1.007 240 S CA 0.627 58.769 58.200 -0.096 0.000 0.965 240 S CB -0.127 63.022 63.200 -0.086 0.000 0.773 240 S HN 0.417 nan 8.310 nan 0.000 0.504 241 N N 1.507 120.084 118.700 -0.206 0.000 2.467 241 N HA 0.072 4.812 4.740 -0.000 0.000 0.184 241 N C -0.143 175.293 175.510 -0.123 0.000 1.106 241 N CA 0.168 53.070 53.050 -0.248 0.000 0.892 241 N CB -0.375 37.726 38.487 -0.642 0.000 0.969 241 N HN 0.481 nan 8.380 nan 0.000 0.454 242 N N 0.128 118.771 118.700 -0.095 0.000 2.714 242 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 242 N C 0.074 175.561 175.510 -0.039 0.000 1.117 242 N CA 0.661 53.679 53.050 -0.053 0.000 0.719 242 N CB -1.436 37.031 38.487 -0.033 0.000 1.081 242 N HN 0.487 nan 8.380 nan 0.000 0.557 243 I N -4.001 116.539 120.570 -0.049 0.000 3.833 243 I HA 0.292 4.462 4.170 -0.000 0.000 0.328 243 I C 0.716 176.814 176.117 -0.032 0.000 1.554 243 I CA -0.536 60.751 61.300 -0.021 0.000 1.116 243 I CB 0.278 38.292 38.000 0.024 0.000 1.182 243 I HN 0.064 nan 8.210 nan 0.000 0.459 244 N N 0.518 119.188 118.700 -0.049 0.000 2.200 244 N HA 0.051 4.791 4.740 -0.000 0.000 0.224 244 N C 0.449 175.922 175.510 -0.061 0.000 1.179 244 N CA 0.221 53.237 53.050 -0.057 0.000 0.877 244 N CB -0.343 38.107 38.487 -0.062 0.000 1.072 244 N HN 0.392 nan 8.380 nan 0.000 0.519 245 T N -2.751 111.773 114.554 -0.049 0.000 2.828 245 T HA 0.193 4.543 4.350 -0.000 0.000 0.290 245 T C 0.513 175.184 174.700 -0.049 0.000 1.019 245 T CA -0.288 61.786 62.100 -0.043 0.000 1.031 245 T CB 1.083 69.933 68.868 -0.029 0.000 1.001 245 T HN -0.185 nan 8.240 nan 0.000 0.531 246 D N 0.997 121.374 120.400 -0.039 0.000 2.144 246 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 246 D C 2.350 178.650 176.300 0.000 0.000 0.984 246 D CA 1.557 55.544 54.000 -0.022 0.000 0.834 246 D CB -0.771 40.048 40.800 0.032 0.000 0.955 246 D HN 0.750 nan 8.370 nan 0.000 0.465 247 A N 0.384 123.204 122.820 -0.001 0.000 1.940 247 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 247 A C 2.471 180.053 177.584 -0.003 0.000 1.176 247 A CA 1.336 53.374 52.037 0.002 0.000 0.631 247 A CB -0.637 18.362 19.000 -0.002 0.000 0.814 247 A HN 0.169 nan 8.150 nan 0.000 0.446 248 V N -0.479 119.427 119.914 -0.013 0.000 2.346 248 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 248 V C 2.373 178.455 176.094 -0.019 0.000 1.037 248 V CA 1.765 64.056 62.300 -0.015 0.000 1.029 248 V CB -0.493 31.320 31.823 -0.017 0.000 0.663 248 V HN 0.550 nan 8.190 nan 0.000 0.454 249 L N -0.247 120.955 121.223 -0.034 0.000 2.477 249 L HA 0.068 4.408 4.340 -0.000 0.000 0.220 249 L C 2.244 179.094 176.870 -0.033 0.000 1.106 249 L CA 0.278 55.087 54.840 -0.050 0.000 0.851 249 L CB -0.561 41.442 42.059 -0.093 0.000 0.994 249 L HN 0.308 nan 8.230 nan 0.000 0.462 250 N N 0.860 119.562 118.700 0.004 0.000 2.061 250 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 250 N C -0.821 174.724 175.510 0.058 0.000 1.030 250 N CA 1.589 54.683 53.050 0.074 0.000 0.856 250 N CB -1.380 37.167 38.487 0.099 0.000 1.023 250 N HN 0.216 nan 8.380 nan 0.000 0.424 251 P HA -0.016 nan 4.420 nan 0.000 0.221 251 P C 1.583 178.907 177.300 0.040 0.000 1.150 251 P CA 0.546 63.667 63.100 0.034 0.000 0.800 251 P CB 0.139 31.849 31.700 0.017 0.000 0.787 252 V N -0.392 119.537 119.914 0.025 0.000 2.307 252 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 252 V C 2.480 178.619 176.094 0.076 0.000 1.045 252 V CA 1.702 64.017 62.300 0.026 0.000 1.024 252 V CB -1.173 30.640 31.823 -0.016 0.000 0.651 252 V HN -0.037 nan 8.190 nan 0.000 0.449 253 V N -0.122 119.831 119.914 0.064 0.000 2.295 253 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 253 V C 2.579 178.820 176.094 0.246 0.000 1.049 253 V CA 2.622 65.006 62.300 0.141 0.000 1.024 253 V CB -1.089 30.753 31.823 0.031 0.000 0.648 253 V HN 0.602 nan 8.190 nan 0.000 0.447 254 T N -0.501 114.151 114.554 0.163 0.000 2.708 254 T HA -0.289 4.061 4.350 -0.000 0.000 0.266 254 T C 1.962 176.743 174.700 0.136 0.000 1.037 254 T CA 2.038 64.226 62.100 0.147 0.000 1.146 254 T CB -0.254 68.670 68.868 0.094 0.000 0.865 254 T HN 0.468 nan 8.240 nan 0.000 0.435 255 Q N 0.126 119.995 119.800 0.115 0.000 2.119 255 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 255 Q C 1.933 177.996 176.000 0.105 0.000 0.972 255 Q CA 1.457 57.311 55.803 0.086 0.000 0.847 255 Q CB -0.617 28.158 28.738 0.062 0.000 0.903 255 Q HN 0.721 nan 8.270 nan 0.000 0.433 256 Y N -0.538 119.770 120.300 0.014 0.000 2.181 256 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 256 Y C 1.783 177.628 175.900 -0.093 0.000 1.146 256 Y CA 1.841 59.924 58.100 -0.028 0.000 1.164 256 Y CB -0.256 38.226 38.460 0.035 0.000 0.982 256 Y HN 0.014 nan 8.280 nan 0.000 0.515 257 V N 0.625 120.612 119.914 0.121 0.000 2.270 257 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 257 V C 1.920 177.955 176.094 -0.097 0.000 1.043 257 V CA 2.280 64.573 62.300 -0.012 0.000 1.014 257 V CB -0.631 31.386 31.823 0.323 0.000 0.645 257 V HN 0.377 nan 8.190 nan 0.000 0.447 258 D N 0.171 120.572 120.400 0.002 0.000 2.183 258 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 258 D C 1.898 178.169 176.300 -0.047 0.000 0.969 258 D CA 1.543 55.542 54.000 -0.001 0.000 0.842 258 D CB -0.025 40.797 40.800 0.038 0.000 0.957 258 D HN 0.472 nan 8.370 nan 0.000 0.484 259 A N -0.371 122.403 122.820 -0.078 0.000 2.167 259 A HA 0.204 4.524 4.320 -0.000 0.000 0.208 259 A C 2.058 179.550 177.584 -0.153 0.000 1.198 259 A CA 0.137 52.126 52.037 -0.081 0.000 0.863 259 A CB 0.439 19.416 19.000 -0.038 0.000 0.904 259 A HN 0.092 nan 8.150 nan 0.000 0.484 260 V N -1.152 118.591 119.914 -0.286 0.000 2.784 260 V HA -0.027 4.093 4.120 -0.000 0.000 0.231 260 V C 2.371 178.065 176.094 -0.666 0.000 1.128 260 V CA 1.221 63.268 62.300 -0.422 0.000 1.178 260 V CB -0.631 30.904 31.823 -0.479 0.000 0.943 260 V HN 0.200 nan 8.190 nan 0.000 0.500 261 V N 0.518 119.775 119.914 -1.095 0.000 2.223 261 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 261 V C 2.445 178.007 176.094 -0.888 0.000 1.045 261 V CA 2.262 63.679 62.300 -1.470 0.000 1.000 261 V CB -0.639 30.075 31.823 -1.849 0.000 0.635 261 V HN 0.374 nan 8.190 nan 0.000 0.445 262 V N 0.370 119.986 119.914 -0.496 0.000 2.295 262 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 262 V C 0.075 176.177 176.094 0.014 0.000 1.049 262 V CA 2.433 64.670 62.300 -0.106 0.000 1.024 262 V CB -1.973 29.882 31.823 0.054 0.000 0.648 262 V HN 0.512 nan 8.190 nan 0.000 0.447 263 P HA -0.082 nan 4.420 nan 0.000 0.218 263 P C 1.796 179.055 177.300 -0.068 0.000 1.149 263 P CA 1.464 64.539 63.100 -0.043 0.000 0.817 263 P CB -0.166 31.494 31.700 -0.066 0.000 0.785 264 T N -1.446 113.021 114.554 -0.146 0.000 2.737 264 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 264 T C 1.405 176.101 174.700 -0.006 0.000 1.038 264 T CA 1.362 63.394 62.100 -0.113 0.000 1.144 264 T CB -0.943 67.843 68.868 -0.136 0.000 0.866 264 T HN 0.033 nan 8.240 nan 0.000 0.434 265 Y N 1.464 121.774 120.300 0.017 0.000 2.293 265 Y HA 0.079 4.629 4.550 -0.000 0.000 0.291 265 Y C 2.373 178.273 175.900 -0.000 0.000 1.137 265 Y CA 0.078 58.227 58.100 0.081 0.000 1.202 265 Y CB -0.499 38.037 38.460 0.126 0.000 0.990 265 Y HN 0.157 nan 8.280 nan 0.000 0.537 266 K N -0.181 120.223 120.400 0.007 0.000 2.026 266 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 266 K C 2.278 178.729 176.600 -0.247 0.000 1.048 266 K CA 1.605 57.588 56.287 -0.507 0.000 0.929 266 K CB -0.125 32.164 32.500 -0.351 0.000 0.713 266 K HN 0.113 nan 8.250 nan 0.000 0.439 267 S N 1.182 116.827 115.700 -0.092 0.000 2.368 267 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 267 S C 1.722 176.322 174.600 0.000 0.000 1.030 267 S CA 1.225 59.397 58.200 -0.045 0.000 0.999 267 S CB -0.310 62.875 63.200 -0.025 0.000 0.844 267 S HN 0.299 nan 8.310 nan 0.000 0.459 268 L N 2.251 123.514 121.223 0.068 0.000 2.046 268 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 268 L C 2.203 179.121 176.870 0.080 0.000 1.077 268 L CA 1.833 56.758 54.840 0.142 0.000 0.747 268 L CB -0.584 41.648 42.059 0.288 0.000 0.896 268 L HN 0.068 nan 8.230 nan 0.000 0.432 269 K N 0.156 120.563 120.400 0.011 0.000 2.002 269 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 269 K C 1.964 178.538 176.600 -0.044 0.000 1.048 269 K CA 2.153 58.419 56.287 -0.036 0.000 0.930 269 K CB -0.210 32.206 32.500 -0.140 0.000 0.714 269 K HN 0.552 nan 8.250 nan 0.000 0.438 270 E N 0.308 120.465 120.200 -0.072 0.000 2.077 270 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 270 E C 2.115 178.712 176.600 -0.004 0.000 0.989 270 E CA 1.436 57.809 56.400 -0.046 0.000 0.800 270 E CB 0.037 29.701 29.700 -0.060 0.000 0.746 270 E HN 0.303 nan 8.360 nan 0.000 0.452 271 K N 0.292 120.699 120.400 0.013 0.000 2.228 271 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 271 K C 1.694 178.332 176.600 0.064 0.000 1.051 271 K CA 0.589 56.898 56.287 0.038 0.000 0.960 271 K CB 0.117 32.640 32.500 0.038 0.000 0.743 271 K HN -0.027 nan 8.250 nan 0.000 0.458 272 N N 1.238 119.975 118.700 0.061 0.000 2.270 272 N HA -0.141 4.599 4.740 -0.000 0.000 0.181 272 N C 1.299 176.841 175.510 0.053 0.000 1.016 272 N CA 1.157 54.236 53.050 0.049 0.000 0.870 272 N CB -0.154 38.325 38.487 -0.013 0.000 0.979 272 N HN 0.195 nan 8.380 nan 0.000 0.431 273 D N 0.314 120.737 120.400 0.038 0.000 2.117 273 D HA -0.009 4.631 4.640 -0.000 0.000 0.198 273 D C 1.743 178.103 176.300 0.101 0.000 0.982 273 D CA 1.285 55.320 54.000 0.059 0.000 0.828 273 D CB -0.095 40.718 40.800 0.022 0.000 0.967 273 D HN 0.191 nan 8.370 nan 0.000 0.464 274 A N -0.010 122.848 122.820 0.064 0.000 1.933 274 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 274 A C 2.144 179.764 177.584 0.061 0.000 1.175 274 A CA 1.336 53.404 52.037 0.053 0.000 0.628 274 A CB -0.850 18.171 19.000 0.034 0.000 0.814 274 A HN 0.401 nan 8.150 nan 0.000 0.444 275 L N -1.524 119.751 121.223 0.086 0.000 2.046 275 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 275 L C 2.273 179.195 176.870 0.087 0.000 1.077 275 L CA 2.390 57.290 54.840 0.100 0.000 0.747 275 L CB -1.002 41.142 42.059 0.143 0.000 0.896 275 L HN 0.521 nan 8.230 nan 0.000 0.432 276 Y N 0.532 120.828 120.300 -0.006 0.000 2.181 276 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 276 Y C 2.353 178.233 175.900 -0.034 0.000 1.146 276 Y CA 2.120 60.204 58.100 -0.026 0.000 1.164 276 Y CB -0.380 38.058 38.460 -0.038 0.000 0.982 276 Y HN 0.358 nan 8.280 nan 0.000 0.515 277 N N 0.494 119.167 118.700 -0.044 0.000 2.166 277 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 277 N C 1.964 177.375 175.510 -0.165 0.000 1.019 277 N CA 1.464 54.441 53.050 -0.122 0.000 0.856 277 N CB -0.758 37.725 38.487 -0.006 0.000 0.993 277 N HN 0.529 nan 8.380 nan 0.000 0.426 278 A N 0.510 123.265 122.820 -0.109 0.000 1.969 278 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 278 A C 2.445 179.921 177.584 -0.180 0.000 1.169 278 A CA 0.922 52.891 52.037 -0.114 0.000 0.635 278 A CB -0.530 18.438 19.000 -0.054 0.000 0.810 278 A HN 0.105 nan 8.150 nan 0.000 0.445 279 V N 0.464 120.254 119.914 -0.206 0.000 2.427 279 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 279 V C 2.381 178.283 176.094 -0.321 0.000 1.051 279 V CA 1.417 63.570 62.300 -0.245 0.000 1.048 279 V CB -0.540 31.173 31.823 -0.184 0.000 0.666 279 V HN 0.498 nan 8.190 nan 0.000 0.456 280 I N -0.236 120.091 120.570 -0.405 0.000 2.252 280 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 280 I C 2.508 178.465 176.117 -0.268 0.000 1.102 280 I CA 1.421 62.500 61.300 -0.369 0.000 1.385 280 I CB -1.079 36.665 38.000 -0.428 0.000 1.064 280 I HN 0.160 nan 8.210 nan 0.000 0.414 281 V N 1.043 120.817 119.914 -0.232 0.000 2.287 281 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 281 V C 2.578 178.530 176.094 -0.237 0.000 1.053 281 V CA 1.756 63.941 62.300 -0.192 0.000 1.027 281 V CB -0.699 31.033 31.823 -0.151 0.000 0.646 281 V HN 0.346 nan 8.190 nan 0.000 0.447 282 L N 0.910 121.954 121.223 -0.299 0.000 2.017 282 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 282 L C 2.407 178.981 176.870 -0.493 0.000 1.073 282 L CA 2.477 57.072 54.840 -0.408 0.000 0.745 282 L CB -1.035 40.712 42.059 -0.520 0.000 0.894 282 L HN 0.206 nan 8.230 nan 0.000 0.432 283 A N -0.909 121.620 122.820 -0.485 0.000 1.933 283 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 283 A C 1.958 179.239 177.584 -0.504 0.000 1.175 283 A CA 1.835 53.481 52.037 -0.651 0.000 0.628 283 A CB -0.752 18.046 19.000 -0.337 0.000 0.814 283 A HN 0.551 nan 8.150 nan 0.000 0.444 284 D N -0.158 120.066 120.400 -0.293 0.000 2.194 284 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 284 D C 0.022 176.234 176.300 -0.147 0.000 0.964 284 D CA 0.790 54.684 54.000 -0.176 0.000 0.846 284 D CB -0.029 40.692 40.800 -0.132 0.000 0.962 284 D HN 0.347 nan 8.370 nan 0.000 0.490 285 N N 0.947 119.541 118.700 -0.176 0.000 2.725 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 285 N C -2.765 172.667 175.510 -0.130 0.000 1.402 285 N CA -0.775 52.207 53.050 -0.114 0.000 0.766 285 N CB 2.445 40.881 38.487 -0.085 0.000 1.223 285 N HN 0.017 nan 8.380 nan 0.000 0.515 286 P HA 0.076 nan 4.420 nan 0.000 0.268 286 P C -0.234 177.074 177.300 0.013 0.000 1.204 286 P CA 0.341 63.395 63.100 -0.077 0.000 0.768 286 P CB 0.898 32.682 31.700 0.139 0.000 0.842 287 S N 1.424 117.130 115.700 0.010 0.000 2.587 287 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 287 S C 0.691 175.358 174.600 0.112 0.000 1.154 287 S CA -0.782 57.452 58.200 0.056 0.000 0.824 287 S CB 0.607 63.809 63.200 0.003 0.000 1.118 287 S HN 0.167 nan 8.310 nan 0.000 0.462 288 N N 1.694 120.440 118.700 0.076 0.000 2.104 288 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 288 N C 1.726 177.259 175.510 0.038 0.000 1.024 288 N CA 1.969 55.048 53.050 0.049 0.000 0.853 288 N CB -0.852 37.627 38.487 -0.013 0.000 1.008 288 N HN 0.609 nan 8.380 nan 0.000 0.424 289 S N 0.509 116.213 115.700 0.006 0.000 2.359 289 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 289 S C 2.038 176.619 174.600 -0.031 0.000 1.035 289 S CA 1.206 59.397 58.200 -0.015 0.000 1.018 289 S CB -0.377 62.809 63.200 -0.022 0.000 0.876 289 S HN 0.536 nan 8.310 nan 0.000 0.448 290 A N 0.375 123.161 122.820 -0.057 0.000 1.969 290 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 290 A C 1.828 179.308 177.584 -0.174 0.000 1.169 290 A CA 1.019 52.977 52.037 -0.132 0.000 0.635 290 A CB -0.726 18.158 19.000 -0.195 0.000 0.810 290 A HN 0.437 nan 8.150 nan 0.000 0.445 291 F N 0.377 120.217 119.950 -0.184 0.000 2.146 291 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 291 F C 2.409 178.069 175.800 -0.233 0.000 1.096 291 F CA 1.895 59.750 58.000 -0.241 0.000 1.275 291 F CB -0.311 38.511 39.000 -0.296 0.000 1.008 291 F HN 0.318 nan 8.300 nan 0.000 0.480 292 E N -0.829 119.378 120.200 0.013 0.000 2.051 292 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 292 E C 2.111 178.687 176.600 -0.041 0.000 0.991 292 E CA 1.898 58.272 56.400 -0.044 0.000 0.799 292 E CB -0.365 29.316 29.700 -0.032 0.000 0.748 292 E HN 0.288 nan 8.360 nan 0.000 0.449 293 T N 0.682 115.211 114.554 -0.041 0.000 2.788 293 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 293 T C 1.948 176.628 174.700 -0.033 0.000 1.044 293 T CA 1.147 63.226 62.100 -0.035 0.000 1.139 293 T CB -0.172 68.668 68.868 -0.047 0.000 0.867 293 T HN 0.244 nan 8.240 nan 0.000 0.454 294 A N 0.409 123.188 122.820 -0.069 0.000 1.930 294 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 294 A C 2.663 180.260 177.584 0.023 0.000 1.175 294 A CA 1.172 53.178 52.037 -0.051 0.000 0.627 294 A CB -1.208 17.707 19.000 -0.140 0.000 0.815 294 A HN 0.616 nan 8.150 nan 0.000 0.443 295 C N -0.239 119.027 119.300 -0.056 0.000 2.429 295 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 295 C C 2.339 177.437 174.990 0.180 0.000 1.262 295 C CA 1.030 60.011 59.018 -0.063 0.000 1.733 295 C CB -1.081 26.408 27.740 -0.419 0.000 2.010 295 C HN 0.600 nan 8.230 nan 0.000 0.483 296 D N 1.030 121.489 120.400 0.098 0.000 2.149 296 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 296 D C 2.254 178.627 176.300 0.121 0.000 0.990 296 D CA 1.719 55.785 54.000 0.110 0.000 0.839 296 D CB -0.480 40.355 40.800 0.057 0.000 0.948 296 D HN 0.523 nan 8.370 nan 0.000 0.460 297 A N -0.112 122.776 122.820 0.114 0.000 2.015 297 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 297 A C 2.083 179.769 177.584 0.170 0.000 1.163 297 A CA 0.909 53.011 52.037 0.110 0.000 0.646 297 A CB -0.959 18.090 19.000 0.081 0.000 0.806 297 A HN 0.367 nan 8.150 nan 0.000 0.448 298 W N 0.742 122.085 121.300 0.072 0.000 2.379 298 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 298 W C 1.699 178.228 176.519 0.017 0.000 1.200 298 W CA 1.643 59.056 57.345 0.113 0.000 1.297 298 W CB -0.070 29.503 29.460 0.188 0.000 1.140 298 W HN 0.216 nan 8.180 nan 0.000 0.507 299 I N 0.451 121.139 120.570 0.197 0.000 2.208 299 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 299 I C 2.161 178.189 176.117 -0.148 0.000 1.097 299 I CA 2.050 63.294 61.300 -0.093 0.000 1.363 299 I CB -1.851 36.186 38.000 0.063 0.000 1.051 299 I HN 0.003 nan 8.210 nan 0.000 0.413 300 T N 1.268 115.798 114.554 -0.040 0.000 2.746 300 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 300 T C 1.988 176.651 174.700 -0.062 0.000 1.039 300 T CA 1.635 63.717 62.100 -0.030 0.000 1.142 300 T CB -0.238 68.637 68.868 0.012 0.000 0.866 300 T HN 0.479 nan 8.240 nan 0.000 0.444 301 A N 1.377 124.150 122.820 -0.079 0.000 1.968 301 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 301 A C 2.359 179.829 177.584 -0.191 0.000 1.169 301 A CA 0.758 52.779 52.037 -0.026 0.000 0.638 301 A CB -0.256 18.822 19.000 0.129 0.000 0.812 301 A HN 0.152 nan 8.150 nan 0.000 0.446 302 R N 0.069 120.229 120.500 -0.566 0.000 2.120 302 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 302 R C 2.022 178.151 176.300 -0.285 0.000 1.123 302 R CA 1.199 56.839 56.100 -0.767 0.000 0.975 302 R CB -0.623 29.056 30.300 -1.035 0.000 0.866 302 R HN 0.770 nan 8.270 nan 0.000 0.446 303 E N 0.784 120.883 120.200 -0.167 0.000 2.033 303 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 303 E C -0.876 175.686 176.600 -0.063 0.000 1.011 303 E CA 1.544 57.901 56.400 -0.071 0.000 0.815 303 E CB -0.712 28.968 29.700 -0.034 0.000 0.755 303 E HN 0.180 nan 8.360 nan 0.000 0.451 304 P HA -0.166 nan 4.420 nan 0.000 0.219 304 P C 1.702 178.987 177.300 -0.025 0.000 1.150 304 P CA 1.077 64.165 63.100 -0.019 0.000 0.814 304 P CB -0.729 30.991 31.700 0.034 0.000 0.787 305 W N 2.139 123.385 121.300 -0.091 0.000 2.354 305 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 305 W C 1.621 178.057 176.519 -0.138 0.000 1.206 305 W CA 1.585 58.886 57.345 -0.073 0.000 1.290 305 W CB -0.511 28.891 29.460 -0.096 0.000 1.152 305 W HN 0.004 nan 8.180 nan 0.000 0.489 306 E N 0.269 120.253 120.200 -0.359 0.000 2.110 306 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 306 E C 1.965 178.330 176.600 -0.391 0.000 0.988 306 E CA 1.284 57.462 56.400 -0.371 0.000 0.804 306 E CB -0.281 29.337 29.700 -0.136 0.000 0.745 306 E HN 0.227 nan 8.360 nan 0.000 0.458 307 K N 0.457 120.672 120.400 -0.308 0.000 2.525 307 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 307 K C 1.700 178.011 176.600 -0.482 0.000 1.029 307 K CA 0.782 56.912 56.287 -0.262 0.000 1.029 307 K CB 0.228 32.654 32.500 -0.125 0.000 0.814 307 K HN 0.061 nan 8.250 nan 0.000 0.503 308 S N -0.555 114.662 115.700 -0.804 0.000 2.523 308 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 308 S C 1.128 174.845 174.600 -1.472 0.000 0.996 308 S CA -0.264 57.027 58.200 -1.515 0.000 0.921 308 S CB 0.243 62.805 63.200 -1.062 0.000 0.829 308 S HN 0.192 nan 8.310 nan 0.000 0.495 309 E N 1.300 120.939 120.200 -0.936 0.000 2.478 309 E HA 0.122 4.472 4.350 -0.000 0.000 0.198 309 E C 1.668 178.046 176.600 -0.370 0.000 1.046 309 E CA 0.603 56.624 56.400 -0.633 0.000 0.870 309 E CB -0.119 29.300 29.700 -0.469 0.000 0.818 309 E HN 0.757 nan 8.360 nan 0.000 0.527 310 A N 0.895 123.501 122.820 -0.357 0.000 2.238 310 A HA 0.007 4.327 4.320 -0.000 0.000 0.208 310 A C 0.668 178.371 177.584 0.198 0.000 1.177 310 A CA 0.046 52.063 52.037 -0.034 0.000 0.804 310 A CB -0.354 18.693 19.000 0.079 0.000 0.823 310 A HN 0.288 nan 8.150 nan 0.000 0.482 311 F N -2.111 117.868 119.950 0.048 0.000 2.679 311 F HA 0.514 5.041 4.527 -0.000 0.000 0.354 311 F C -0.420 175.435 175.800 0.091 0.000 1.423 311 F CA -0.989 57.126 58.000 0.192 0.000 1.141 311 F CB -0.457 38.578 39.000 0.058 0.000 1.168 311 F HN -0.166 nan 8.300 nan 0.000 0.530 312 L N 3.627 124.980 121.223 0.218 0.000 2.480 312 L HA 0.321 4.661 4.340 -0.000 0.000 0.243 312 L C -0.716 176.359 176.870 0.342 0.000 1.315 312 L CA -0.214 54.739 54.840 0.188 0.000 1.231 312 L CB -0.881 41.258 42.059 0.133 0.000 1.444 312 L HN 0.523 nan 8.230 nan 0.000 0.409 313 F N -1.931 118.172 119.950 0.256 0.000 2.664 313 F HA 0.905 5.432 4.527 -0.000 0.000 0.317 313 F C 0.735 176.651 175.800 0.194 0.000 1.108 313 F CA -0.331 57.813 58.000 0.240 0.000 0.957 313 F CB 0.667 39.836 39.000 0.282 0.000 1.365 313 F HN 0.208 nan 8.300 nan 0.000 0.475 314 G N 1.118 110.060 108.800 0.237 0.000 2.550 314 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.277 314 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.277 314 G C -1.990 172.651 174.900 -0.432 0.000 1.190 314 G CA 0.057 44.968 45.100 -0.315 0.000 0.971 314 G HN 0.670 nan 8.290 nan 0.000 0.559 315 P HA -0.078 nan 4.420 nan 0.000 0.216 315 P C 2.166 179.412 177.300 -0.091 0.000 1.157 315 P CA 2.201 64.985 63.100 -0.528 0.000 0.880 315 P CB -0.235 31.035 31.700 -0.716 0.000 0.791 316 V N -0.104 119.808 119.914 -0.004 0.000 2.469 316 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 316 V C 2.045 178.229 176.094 0.150 0.000 1.064 316 V CA 2.578 64.941 62.300 0.105 0.000 1.066 316 V CB -0.888 31.056 31.823 0.201 0.000 0.667 316 V HN 0.089 nan 8.190 nan 0.000 0.461 317 D N -0.727 119.753 120.400 0.133 0.000 2.146 317 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 317 D C 1.294 177.682 176.300 0.148 0.000 0.973 317 D CA 0.756 54.852 54.000 0.160 0.000 0.860 317 D CB -0.083 40.828 40.800 0.186 0.000 1.015 317 D HN 0.678 nan 8.370 nan 0.000 0.465 321 L N 0.056 121.387 121.223 0.181 0.000 2.217 321 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 321 L C 2.509 179.424 176.870 0.075 0.000 1.107 321 L CA 1.408 56.316 54.840 0.113 0.000 0.783 321 L CB -0.118 41.982 42.059 0.067 0.000 0.919 321 L HN 0.245 nan 8.230 nan 0.000 0.442 322 D N 0.992 121.503 120.400 0.185 0.000 2.078 322 D HA -0.148 4.491 4.640 -0.000 0.000 0.193 322 D C -0.495 175.902 176.300 0.161 0.000 0.990 322 D CA 1.509 55.672 54.000 0.272 0.000 0.827 322 D CB -1.039 39.994 40.800 0.388 0.000 0.975 322 D HN 0.130 nan 8.370 nan 0.000 0.451 323 P HA -0.057 nan 4.420 nan 0.000 0.223 323 P C 0.322 177.696 177.300 0.123 0.000 1.151 323 P CA 0.447 63.631 63.100 0.140 0.000 0.787 323 P CB -0.095 31.665 31.700 0.099 0.000 0.788 327 S N 0.928 116.841 115.700 0.355 0.000 2.568 327 S HA 0.406 4.876 4.470 -0.000 0.000 0.282 327 S C -0.722 174.185 174.600 0.511 0.000 1.338 327 S CA -0.048 58.358 58.200 0.344 0.000 1.045 327 S CB 0.586 63.917 63.200 0.218 0.000 0.873 327 S HN 0.368 nan 8.310 nan 0.000 0.516 328 W N 4.421 125.825 121.300 0.173 0.000 3.800 328 W HA 0.270 4.930 4.660 -0.000 0.000 0.299 328 W C -2.814 173.753 176.519 0.080 0.000 1.231 328 W CA -1.439 55.963 57.345 0.095 0.000 1.232 328 W CB 0.907 30.363 29.460 -0.007 0.000 1.291 328 W HN 0.537 nan 8.180 nan 0.000 0.514 329 P HA 0.373 nan 4.420 nan 0.000 0.274 329 P C -0.546 176.384 177.300 -0.617 0.000 1.260 329 P CA -0.191 62.047 63.100 -1.436 0.000 0.793 329 P CB 1.517 32.633 31.700 -0.973 0.000 1.048 330 L N -0.293 120.599 121.223 -0.552 0.000 2.400 330 L HA 0.288 4.628 4.340 -0.000 0.000 0.264 330 L C 0.715 177.477 176.870 -0.181 0.000 1.061 330 L CA -0.684 54.048 54.840 -0.181 0.000 0.799 330 L CB 0.467 42.510 42.059 -0.027 0.000 1.240 330 L HN 0.363 nan 8.230 nan 0.000 0.461 331 D N 0.548 120.884 120.400 -0.106 0.000 2.494 331 D HA 0.083 4.722 4.640 -0.000 0.000 0.217 331 D C 0.779 177.003 176.300 -0.127 0.000 1.153 331 D CA 0.062 53.999 54.000 -0.104 0.000 0.954 331 D CB 0.854 41.618 40.800 -0.059 0.000 1.034 331 D HN 0.448 nan 8.370 nan 0.000 0.518 332 Q N 1.499 121.196 119.800 -0.173 0.000 2.170 332 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 332 Q C 1.278 177.177 176.000 -0.168 0.000 0.976 332 Q CA 0.948 56.607 55.803 -0.241 0.000 0.858 332 Q CB 0.177 28.788 28.738 -0.212 0.000 0.907 332 Q HN 0.416 nan 8.270 nan 0.000 0.433 333 N N 0.647 119.285 118.700 -0.104 0.000 2.142 333 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 333 N C 1.653 177.138 175.510 -0.042 0.000 1.023 333 N CA 1.365 54.379 53.050 -0.059 0.000 0.852 333 N CB -0.286 38.172 38.487 -0.049 0.000 0.998 333 N HN 0.234 nan 8.380 nan 0.000 0.424 334 A N 1.178 123.972 122.820 -0.044 0.000 1.930 334 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 334 A C 2.336 179.930 177.584 0.016 0.000 1.175 334 A CA 0.693 52.719 52.037 -0.017 0.000 0.627 334 A CB -0.589 18.404 19.000 -0.011 0.000 0.815 334 A HN 0.190 nan 8.150 nan 0.000 0.443 335 I N -0.421 120.147 120.570 -0.003 0.000 2.163 335 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 335 I C 2.344 178.530 176.117 0.114 0.000 1.085 335 I CA 1.358 62.700 61.300 0.069 0.000 1.347 335 I CB -0.327 37.543 38.000 -0.216 0.000 1.044 335 I HN 0.162 nan 8.210 nan 0.000 0.408 336 V N 0.272 120.195 119.914 0.014 0.000 2.343 336 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 336 V C 2.461 178.593 176.094 0.064 0.000 1.051 336 V CA 1.715 64.055 62.300 0.066 0.000 1.036 336 V CB -0.695 31.166 31.823 0.065 0.000 0.654 336 V HN 0.502 nan 8.190 nan 0.000 0.451 337 Q N -0.043 119.772 119.800 0.025 0.000 2.084 337 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 337 Q C 2.200 178.171 176.000 -0.048 0.000 0.978 337 Q CA 1.941 57.738 55.803 -0.009 0.000 0.844 337 Q CB -0.210 28.514 28.738 -0.023 0.000 0.898 337 Q HN 0.642 nan 8.270 nan 0.000 0.426 338 I N 0.633 121.179 120.570 -0.038 0.000 2.252 338 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 338 I C 2.434 178.412 176.117 -0.231 0.000 1.102 338 I CA 0.552 61.748 61.300 -0.173 0.000 1.385 338 I CB -0.308 37.604 38.000 -0.147 0.000 1.064 338 I HN 0.189 nan 8.210 nan 0.000 0.414 339 L N 1.153 122.428 121.223 0.086 0.000 1.989 339 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 339 L C 2.097 179.007 176.870 0.066 0.000 1.071 339 L CA 2.038 57.019 54.840 0.234 0.000 0.749 339 L CB -0.759 41.490 42.059 0.317 0.000 0.890 339 L HN 0.229 nan 8.230 nan 0.000 0.431 340 N N -0.778 117.939 118.700 0.029 0.000 2.396 340 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 340 N C 1.753 177.217 175.510 -0.077 0.000 1.028 340 N CA 1.235 54.290 53.050 0.007 0.000 0.893 340 N CB -0.150 38.355 38.487 0.030 0.000 0.967 340 N HN 0.631 nan 8.380 nan 0.000 0.440 341 S N -0.394 115.206 115.700 -0.167 0.000 2.524 341 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 341 S C 0.441 174.798 174.600 -0.404 0.000 0.986 341 S CA -0.288 57.779 58.200 -0.222 0.000 0.911 341 S CB 0.223 63.309 63.200 -0.189 0.000 0.805 341 S HN 0.152 nan 8.310 nan 0.000 0.501 342 Q N 0.734 120.127 119.800 -0.677 0.000 2.457 342 Q HA -0.135 4.205 4.340 -0.000 0.000 0.283 342 Q C -0.727 174.342 176.000 -1.551 0.000 1.234 342 Q CA 0.777 55.718 55.803 -1.437 0.000 0.877 342 Q CB -2.552 25.768 28.738 -0.697 0.000 1.250 342 Q HN 0.602 nan 8.270 nan 0.000 0.481 343 S N -0.147 114.959 115.700 -0.990 0.000 4.069 343 S HA 0.076 4.545 4.470 -0.000 0.000 0.192 343 S C 0.728 175.074 174.600 -0.424 0.000 1.441 343 S CA -0.469 57.394 58.200 -0.562 0.000 0.994 343 S CB -0.553 62.458 63.200 -0.316 0.000 1.456 343 S HN 0.390 nan 8.310 nan 0.000 0.458 344 W N 1.256 122.473 121.300 -0.137 0.000 2.364 344 W HA -0.200 4.460 4.660 0.000 0.000 0.281 344 W C 2.485 178.947 176.519 -0.096 0.000 1.219 344 W CA 0.636 57.892 57.345 -0.150 0.000 1.220 344 W CB -0.615 28.777 29.460 -0.113 0.000 1.127 344 W HN 0.595 nan 8.180 nan 0.000 0.556 345 S N -0.094 115.663 115.700 0.095 0.000 2.474 345 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 345 S C 1.139 175.770 174.600 0.050 0.000 0.997 345 S CA 1.420 59.657 58.200 0.061 0.000 0.949 345 S CB -0.443 62.774 63.200 0.028 0.000 0.766 345 S HN 0.144 nan 8.310 nan 0.000 0.517 346 D N 1.888 122.303 120.400 0.026 0.000 2.310 346 D HA 0.056 4.695 4.640 -0.000 0.000 0.212 346 D C 1.589 177.938 176.300 0.082 0.000 0.965 346 D CA 0.608 54.628 54.000 0.033 0.000 0.879 346 D CB -0.292 40.502 40.800 -0.010 0.000 0.921 346 D HN 0.456 nan 8.370 nan 0.000 0.510 347 L N 0.080 121.364 121.223 0.100 0.000 2.418 347 L HA 0.095 4.435 4.340 -0.000 0.000 0.218 347 L C 0.629 177.584 176.870 0.141 0.000 1.125 347 L CA 0.637 55.557 54.840 0.133 0.000 0.835 347 L CB -0.081 42.057 42.059 0.133 0.000 0.953 347 L HN -0.086 nan 8.230 nan 0.000 0.454 348 E N 0.183 120.451 120.200 0.112 0.000 2.221 348 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 348 E C -1.223 175.474 176.600 0.162 0.000 0.933 348 E CA -0.688 55.751 56.400 0.064 0.000 0.809 348 E CB 1.798 31.485 29.700 -0.022 0.000 1.190 348 E HN 0.090 nan 8.360 nan 0.000 0.406 349 W N 0.020 121.329 121.300 0.013 0.000 3.029 349 W HA 0.685 5.345 4.660 -0.000 0.000 0.339 349 W C -1.242 175.282 176.519 0.008 0.000 1.198 349 W CA -0.989 56.363 57.345 0.011 0.000 1.148 349 W CB 0.739 30.208 29.460 0.014 0.000 1.451 349 W HN 0.271 nan 8.180 nan 0.000 0.564 350 S N 0.395 116.267 115.700 0.286 0.000 2.566 350 S HA 0.267 4.737 4.470 -0.000 0.000 0.298 350 S C -0.571 174.223 174.600 0.322 0.000 1.083 350 S CA -0.643 57.619 58.200 0.104 0.000 0.978 350 S CB 2.277 65.513 63.200 0.059 0.000 1.073 350 S HN 0.404 nan 8.310 nan 0.000 0.491 351 E N 0.484 120.792 120.200 0.179 0.000 2.529 351 E HA 0.354 4.704 4.350 -0.000 0.000 0.259 351 E C 1.327 178.032 176.600 0.174 0.000 0.966 351 E CA 0.969 57.514 56.400 0.242 0.000 0.937 351 E CB 0.036 29.805 29.700 0.116 0.000 0.923 351 E HN 1.342 nan 8.360 nan 0.000 0.468 352 G N 3.732 112.632 108.800 0.166 0.000 2.213 352 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 352 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 352 G C 0.085 175.040 174.900 0.092 0.000 0.991 352 G CA 0.061 45.221 45.100 0.100 0.000 0.629 352 G HN 0.676 nan 8.290 nan 0.000 0.517 353 D N 2.144 122.628 120.400 0.139 0.000 2.382 353 D HA 0.439 5.079 4.640 -0.000 0.000 0.240 353 D C 0.819 177.137 176.300 0.031 0.000 1.146 353 D CA 0.459 54.520 54.000 0.101 0.000 0.897 353 D CB 0.726 41.628 40.800 0.170 0.000 1.197 353 D HN 0.553 nan 8.370 nan 0.000 0.432 354 D N 0.313 120.719 120.400 0.009 0.000 2.360 354 D HA 0.001 4.641 4.640 -0.000 0.000 0.242 354 D C 0.705 176.967 176.300 -0.064 0.000 1.184 354 D CA -0.263 53.725 54.000 -0.020 0.000 0.930 354 D CB 0.596 41.389 40.800 -0.012 0.000 1.161 354 D HN 0.130 nan 8.370 nan 0.000 0.447 355 E N 0.718 120.874 120.200 -0.074 0.000 2.114 355 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 355 E C 2.023 178.559 176.600 -0.106 0.000 1.008 355 E CA 2.341 58.677 56.400 -0.106 0.000 0.810 355 E CB -0.562 29.095 29.700 -0.072 0.000 0.739 355 E HN 0.602 nan 8.360 nan 0.000 0.456 356 A N 0.828 123.608 122.820 -0.067 0.000 1.902 356 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 356 A C 2.371 179.922 177.584 -0.055 0.000 1.181 356 A CA 1.916 53.921 52.037 -0.053 0.000 0.623 356 A CB -0.857 18.123 19.000 -0.033 0.000 0.818 356 A HN 0.299 nan 8.150 nan 0.000 0.443 357 A N -0.583 122.210 122.820 -0.045 0.000 1.898 357 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 357 A C 2.233 179.788 177.584 -0.047 0.000 1.181 357 A CA 1.726 53.753 52.037 -0.016 0.000 0.620 357 A CB -0.903 18.110 19.000 0.021 0.000 0.819 357 A HN 0.372 nan 8.150 nan 0.000 0.442 358 V N 0.212 120.018 119.914 -0.180 0.000 2.261 358 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 358 V C 2.419 178.309 176.094 -0.341 0.000 1.047 358 V CA 2.312 64.317 62.300 -0.491 0.000 1.015 358 V CB -0.925 30.384 31.823 -0.858 0.000 0.642 358 V HN 0.628 nan 8.190 nan 0.000 0.446 359 E N 0.154 120.226 120.200 -0.213 0.000 2.110 359 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 359 E C 2.421 178.992 176.600 -0.049 0.000 0.988 359 E CA 1.560 57.890 56.400 -0.115 0.000 0.804 359 E CB -0.221 29.429 29.700 -0.084 0.000 0.745 359 E HN 0.525 nan 8.360 nan 0.000 0.458 360 S N 0.699 116.378 115.700 -0.034 0.000 2.368 360 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 360 S C 2.091 176.716 174.600 0.042 0.000 1.030 360 S CA 1.040 59.241 58.200 0.002 0.000 0.999 360 S CB -0.150 63.051 63.200 0.003 0.000 0.844 360 S HN 0.387 nan 8.310 nan 0.000 0.459 361 A N 1.335 124.199 122.820 0.072 0.000 1.873 361 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 361 A C 2.078 179.760 177.584 0.164 0.000 1.186 361 A CA 1.299 53.429 52.037 0.156 0.000 0.616 361 A CB -0.639 18.538 19.000 0.295 0.000 0.823 361 A HN 0.532 nan 8.150 nan 0.000 0.442 362 Q N -0.212 119.663 119.800 0.125 0.000 2.170 362 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 362 Q C 1.146 177.217 176.000 0.120 0.000 0.976 362 Q CA 1.271 57.152 55.803 0.130 0.000 0.858 362 Q CB -0.184 28.596 28.738 0.070 0.000 0.907 362 Q HN 0.560 nan 8.270 nan 0.000 0.433 363 N N 0.081 118.830 118.700 0.081 0.000 2.521 363 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 363 N C 0.899 176.457 175.510 0.080 0.000 1.146 363 N CA 0.710 53.798 53.050 0.064 0.000 0.893 363 N CB 0.694 39.187 38.487 0.010 0.000 0.975 363 N HN 0.222 nan 8.380 nan 0.000 0.451 364 V N -2.489 117.498 119.914 0.121 0.000 3.166 364 V HA 0.407 4.527 4.120 -0.000 0.000 0.332 364 V C 0.490 176.728 176.094 0.241 0.000 1.434 364 V CA -0.508 61.891 62.300 0.165 0.000 1.121 364 V CB -0.341 31.587 31.823 0.174 0.000 1.062 364 V HN 0.106 nan 8.190 nan 0.000 0.489 365 R N -0.647 119.974 120.500 0.201 0.000 3.176 365 R HA 0.915 5.254 4.340 -0.000 0.000 0.247 365 R C 0.495 176.892 176.300 0.163 0.000 1.382 365 R CA -0.187 56.029 56.100 0.194 0.000 1.040 365 R CB 0.562 30.963 30.300 0.168 0.000 1.426 365 R HN 1.123 nan 8.270 nan 0.000 0.485 366 G N -0.636 108.218 108.800 0.090 0.000 2.782 366 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 366 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 366 G C -0.073 174.889 174.900 0.104 0.000 1.372 366 G CA 0.091 45.205 45.100 0.023 0.000 0.862 366 G HN 0.438 nan 8.290 nan 0.000 0.547 367 F N -0.082 119.887 119.950 0.032 0.000 2.126 367 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 367 F C 2.749 178.736 175.800 0.310 0.000 1.096 367 F CA 2.387 60.467 58.000 0.132 0.000 1.255 367 F CB -0.256 38.627 39.000 -0.195 0.000 0.997 367 F HN 0.544 nan 8.300 nan 0.000 0.479 368 H N -1.595 117.850 119.070 0.625 0.000 2.470 368 H HA -0.005 4.551 4.556 -0.000 0.000 0.289 368 H C 2.232 177.859 175.328 0.498 0.000 1.033 368 H CA 1.609 58.013 56.048 0.594 0.000 1.331 368 H CB -0.715 29.444 29.762 0.662 0.000 1.414 368 H HN 0.194 nan 8.280 nan 0.000 0.545 369 T N 1.668 116.473 114.554 0.417 0.000 2.812 369 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 369 T C 2.170 176.938 174.700 0.112 0.000 1.042 369 T CA 0.598 62.813 62.100 0.191 0.000 1.140 369 T CB -0.301 68.612 68.868 0.077 0.000 0.870 369 T HN 0.072 nan 8.240 nan 0.000 0.445 370 L N 1.530 122.853 121.223 0.167 0.000 2.083 370 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 370 L C 2.380 179.266 176.870 0.027 0.000 1.083 370 L CA 1.774 56.688 54.840 0.123 0.000 0.752 370 L CB -0.649 41.563 42.059 0.255 0.000 0.899 370 L HN 0.271 nan 8.230 nan 0.000 0.433 371 E N -1.163 119.037 120.200 -0.000 0.000 2.051 371 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 371 E C 2.214 178.780 176.600 -0.056 0.000 0.991 371 E CA 1.574 57.779 56.400 -0.324 0.000 0.799 371 E CB -0.378 29.162 29.700 -0.267 0.000 0.748 371 E HN 0.508 nan 8.360 nan 0.000 0.449 372 F N 1.269 121.118 119.950 -0.169 0.000 2.126 372 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 372 F C 1.940 177.579 175.800 -0.269 0.000 1.096 372 F CA 1.449 59.110 58.000 -0.564 0.000 1.255 372 F CB -0.117 38.549 39.000 -0.556 0.000 0.997 372 F HN 0.006 nan 8.300 nan 0.000 0.479 373 L N -0.482 120.690 121.223 -0.084 0.000 2.291 373 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 373 L C 2.090 179.138 176.870 0.298 0.000 1.120 373 L CA 0.629 55.469 54.840 -0.000 0.000 0.799 373 L CB -0.413 41.522 42.059 -0.207 0.000 0.925 373 L HN 0.251 nan 8.230 nan 0.000 0.446 374 L N -2.337 118.918 121.223 0.053 0.000 2.408 374 L HA 0.080 4.420 4.340 -0.000 0.000 0.215 374 L C 0.030 176.718 176.870 -0.303 0.000 1.081 374 L CA 0.131 54.957 54.840 -0.024 0.000 0.840 374 L CB 0.225 42.150 42.059 -0.224 0.000 1.002 374 L HN 0.063 nan 8.230 nan 0.000 0.468 375 Y N -0.688 119.446 120.300 -0.277 0.000 2.524 375 Y HA 0.493 5.043 4.550 -0.000 0.000 0.344 375 Y C -0.126 175.546 175.900 -0.380 0.000 1.012 375 Y CA -0.885 57.019 58.100 -0.326 0.000 1.068 375 Y CB 1.797 40.060 38.460 -0.328 0.000 1.249 375 Y HN -0.254 nan 8.280 nan 0.000 0.468 376 K N 2.202 122.516 120.400 -0.144 0.000 2.615 376 K HA 0.260 4.580 4.320 -0.000 0.000 0.249 376 K C -1.047 175.474 176.600 -0.133 0.000 0.977 376 K CA -0.499 55.685 56.287 -0.171 0.000 0.833 376 K CB 0.622 33.008 32.500 -0.191 0.000 1.208 376 K HN 0.820 nan 8.250 nan 0.000 0.443 377 N N 2.712 121.385 118.700 -0.045 0.000 2.725 377 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 377 N C 0.442 175.556 175.510 -0.660 0.000 1.031 377 N CA 1.634 54.670 53.050 -0.023 0.000 0.720 377 N CB -1.132 37.391 38.487 0.060 0.000 0.930 377 N HN 1.126 nan 8.380 nan 0.000 0.543 378 G N -1.196 107.215 108.800 -0.647 0.000 2.179 378 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 378 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 378 G C -0.150 174.505 174.900 -0.409 0.000 0.977 378 G CA 0.786 45.345 45.100 -0.902 0.000 0.641 378 G HN 0.577 nan 8.290 nan 0.000 0.533 379 E N 0.110 120.177 120.200 -0.222 0.000 2.312 379 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 379 E C -2.775 173.764 176.600 -0.103 0.000 0.894 379 E CA -2.427 53.900 56.400 -0.123 0.000 0.773 379 E CB 2.322 31.892 29.700 -0.218 0.000 1.241 379 E HN 0.032 nan 8.360 nan 0.000 0.432 380 P HA -0.014 nan 4.420 nan 0.000 0.266 380 P C -0.639 176.392 177.300 -0.448 0.000 1.195 380 P CA 0.282 63.129 63.100 -0.422 0.000 0.768 380 P CB 0.497 32.021 31.700 -0.293 0.000 0.838 381 R N 2.225 122.323 120.500 -0.671 0.000 2.738 381 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 381 R C 0.419 176.113 176.300 -1.010 0.000 1.062 381 R CA 0.147 55.725 56.100 -0.870 0.000 1.158 381 R CB 0.330 29.962 30.300 -1.113 0.000 1.046 381 R HN 0.457 nan 8.270 nan 0.000 0.493 382 K N 0.382 120.370 120.400 -0.686 0.000 2.281 382 K HA 0.354 4.674 4.320 -0.000 0.000 0.242 382 K C -0.920 175.511 176.600 -0.282 0.000 0.971 382 K CA -0.839 55.194 56.287 -0.425 0.000 0.834 382 K CB 2.152 34.513 32.500 -0.232 0.000 1.181 382 K HN 0.158 nan 8.250 nan 0.000 0.435 383 V N 3.202 123.078 119.914 -0.063 0.000 2.461 383 V HA 0.064 4.184 4.120 -0.000 0.000 0.275 383 V C 0.363 176.473 176.094 0.026 0.000 1.047 383 V CA -0.464 61.913 62.300 0.129 0.000 0.955 383 V CB 0.959 32.904 31.823 0.203 0.000 0.988 383 V HN 0.697 nan 8.190 nan 0.000 0.471 384 Q N 0.000 119.801 119.800 0.002 0.000 2.315 384 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 384 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 384 Q CB 0.000 28.695 28.738 -0.073 0.000 1.108 384 Q HN 0.000 nan 8.270 nan 0.000 0.481