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 3fj7_1_B DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.283 176.300 -0.028 0.000 2.045 21 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 21 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 22 V N 2.092 121.964 119.914 -0.070 0.000 2.357 22 V HA 0.461 4.560 4.120 -0.035 0.000 0.284 22 V C -0.362 175.665 176.094 -0.112 0.000 1.018 22 V CA -0.701 61.548 62.300 -0.085 0.000 0.841 22 V CB 1.360 33.091 31.823 -0.153 0.000 0.991 22 V HN 0.357 nan 8.190 nan 0.000 0.437 23 N N 4.761 123.440 118.700 -0.035 0.000 2.417 23 N HA 0.605 5.324 4.740 -0.035 0.000 0.274 23 N C -1.044 174.457 175.510 -0.015 0.000 0.987 23 N CA -0.422 52.596 53.050 -0.053 0.000 0.912 23 N CB 2.428 40.939 38.487 0.039 0.000 1.177 23 N HN 0.394 nan 8.380 nan 0.000 0.490 24 L N 2.681 123.830 121.223 -0.123 0.000 2.325 24 L HA 0.512 4.832 4.340 -0.035 0.000 0.278 24 L C -0.789 175.940 176.870 -0.236 0.000 1.023 24 L CA -0.535 54.317 54.840 0.020 0.000 0.811 24 L CB 0.785 42.946 42.059 0.169 0.000 1.249 24 L HN 0.409 nan 8.230 nan 0.000 0.431 25 Y N 0.567 120.752 120.300 -0.192 0.000 2.477 25 Y HA 0.826 5.355 4.550 -0.035 0.000 0.347 25 Y C 0.543 175.670 175.900 -1.288 0.000 0.981 25 Y CA -0.555 57.060 58.100 -0.809 0.000 1.033 25 Y CB 2.579 40.388 38.460 -1.085 0.000 1.245 25 Y HN 0.669 nan 8.280 nan 0.000 0.455 26 G N 1.814 109.741 108.800 -1.455 0.000 2.321 26 G HA2 0.358 4.297 3.960 -0.035 0.000 0.296 26 G HA3 0.358 4.297 3.960 -0.035 0.000 0.296 26 G C -3.454 171.279 174.900 -0.278 0.000 1.287 26 G CA -1.125 43.181 45.100 -1.324 0.000 0.846 26 G HN 0.248 nan 8.290 nan 0.000 0.508 27 P HA 0.388 nan 4.420 nan 0.000 0.276 27 P C 0.697 178.346 177.300 0.580 0.000 1.244 27 P CA 0.262 63.623 63.100 0.435 0.000 0.801 27 P CB 0.949 32.895 31.700 0.411 0.000 1.006 28 G N -0.263 108.884 108.800 0.578 0.000 2.554 28 G HA2 0.370 4.309 3.960 -0.035 0.000 0.238 28 G HA3 0.370 4.309 3.960 -0.035 0.000 0.238 28 G C 0.794 175.980 174.900 0.477 0.000 1.259 28 G CA 0.413 45.774 45.100 0.435 0.000 0.843 28 G HN 0.820 nan 8.290 nan 0.000 0.582 29 G N 1.831 110.795 108.800 0.274 0.000 2.472 29 G HA2 -0.165 3.774 3.960 -0.035 0.000 0.217 29 G HA3 -0.165 3.774 3.960 -0.035 0.000 0.217 29 G C -1.292 173.603 174.900 -0.009 0.000 2.125 29 G CA 0.322 45.332 45.100 -0.150 0.000 1.637 29 G HN 0.622 nan 8.290 nan 0.000 0.548 30 P HA 0.027 nan 4.420 nan 0.000 0.228 30 P C 1.501 178.556 177.300 -0.409 0.000 1.151 30 P CA 1.543 64.612 63.100 -0.051 0.000 0.770 30 P CB -0.460 31.347 31.700 0.178 0.000 0.786 31 H N -0.763 118.079 119.070 -0.380 0.000 2.456 31 H HA -0.061 4.474 4.556 -0.036 0.000 0.296 31 H C 1.242 176.176 175.328 -0.657 0.000 1.079 31 H CA 2.049 57.760 56.048 -0.562 0.000 1.322 31 H CB -1.538 27.820 29.762 -0.674 0.000 1.388 31 H HN 0.141 nan 8.280 nan 0.000 0.538 32 T N -0.958 112.772 114.554 -1.373 0.000 2.777 32 T HA 0.071 4.400 4.350 -0.035 0.000 0.266 32 T C 2.419 176.421 174.700 -1.163 0.000 1.040 32 T CA 1.310 62.678 62.100 -1.220 0.000 1.141 32 T CB -0.720 67.444 68.868 -1.174 0.000 0.868 32 T HN 0.458 nan 8.240 nan 0.000 0.444 33 A N 1.790 123.811 122.820 -1.331 0.000 1.873 33 A HA 0.176 4.475 4.320 -0.035 0.000 0.215 33 A C 2.482 179.520 177.584 -0.910 0.000 1.186 33 A CA 1.289 52.618 52.037 -1.180 0.000 0.616 33 A CB -1.003 17.223 19.000 -1.290 0.000 0.823 33 A HN 0.512 nan 8.150 nan 0.000 0.442 34 L N -0.626 120.089 121.223 -0.848 0.000 2.079 34 L HA -0.215 4.104 4.340 -0.035 0.000 0.210 34 L C 2.602 179.259 176.870 -0.355 0.000 1.081 34 L CA 1.345 55.837 54.840 -0.580 0.000 0.752 34 L CB -0.426 41.285 42.059 -0.580 0.000 0.896 34 L HN 0.289 nan 8.230 nan 0.000 0.433 35 K N -0.010 120.165 120.400 -0.375 0.000 2.026 35 K HA -0.176 4.124 4.320 -0.035 0.000 0.208 35 K C 1.716 178.214 176.600 -0.171 0.000 1.048 35 K CA 1.469 57.618 56.287 -0.231 0.000 0.929 35 K CB -0.487 31.874 32.500 -0.232 0.000 0.713 35 K HN 0.290 nan 8.250 nan 0.000 0.439 36 D N 0.821 121.092 120.400 -0.215 0.000 2.117 36 D HA -0.107 4.512 4.640 -0.035 0.000 0.197 36 D C 2.060 178.313 176.300 -0.079 0.000 0.987 36 D CA 0.884 54.810 54.000 -0.123 0.000 0.829 36 D CB -0.257 40.484 40.800 -0.098 0.000 0.961 36 D HN 0.175 nan 8.370 nan 0.000 0.460 37 I N 0.911 121.399 120.570 -0.136 0.000 2.252 37 I HA -0.233 3.916 4.170 -0.035 0.000 0.245 37 I C 2.449 178.693 176.117 0.212 0.000 1.102 37 I CA 1.013 62.322 61.300 0.015 0.000 1.385 37 I CB -0.214 37.703 38.000 -0.139 0.000 1.064 37 I HN -0.073 nan 8.210 nan 0.000 0.414 38 A N 1.078 123.978 122.820 0.134 0.000 1.902 38 A HA -0.280 4.020 4.320 -0.035 0.000 0.217 38 A C 2.072 179.698 177.584 0.069 0.000 1.181 38 A CA 2.347 54.445 52.037 0.103 0.000 0.623 38 A CB -0.916 18.036 19.000 -0.080 0.000 0.818 38 A HN 0.512 nan 8.150 nan 0.000 0.443 39 N N 0.294 119.006 118.700 0.021 0.000 2.043 39 N HA -0.240 4.479 4.740 -0.035 0.000 0.193 39 N C 1.702 177.229 175.510 0.029 0.000 1.037 39 N CA 2.375 55.429 53.050 0.008 0.000 0.851 39 N CB -0.379 38.102 38.487 -0.011 0.000 1.027 39 N HN 0.574 nan 8.380 nan 0.000 0.422 40 K N -1.357 119.082 120.400 0.066 0.000 2.026 40 K HA -0.229 4.070 4.320 -0.035 0.000 0.208 40 K C 2.186 178.815 176.600 0.049 0.000 1.048 40 K CA 1.281 57.614 56.287 0.077 0.000 0.929 40 K CB -0.534 32.050 32.500 0.140 0.000 0.713 40 K HN 0.318 nan 8.250 nan 0.000 0.439 41 Y N 1.430 121.691 120.300 -0.065 0.000 2.145 41 Y HA -0.223 4.306 4.550 -0.035 0.000 0.286 41 Y C 2.318 178.115 175.900 -0.172 0.000 1.145 41 Y CA 2.165 60.107 58.100 -0.264 0.000 1.148 41 Y CB -0.333 38.003 38.460 -0.207 0.000 0.981 41 Y HN 0.109 nan 8.280 nan 0.000 0.507 42 S N -0.106 115.579 115.700 -0.024 0.000 2.368 42 S HA -0.239 4.210 4.470 -0.035 0.000 0.225 42 S C 1.953 176.474 174.600 -0.133 0.000 1.030 42 S CA 1.385 59.529 58.200 -0.093 0.000 0.999 42 S CB -0.433 62.742 63.200 -0.041 0.000 0.844 42 S HN 0.609 nan 8.310 nan 0.000 0.459 43 E N 1.268 121.411 120.200 -0.094 0.000 2.085 43 E HA -0.239 4.090 4.350 -0.035 0.000 0.194 43 E C 2.112 178.639 176.600 -0.120 0.000 0.994 43 E CA 1.221 57.570 56.400 -0.084 0.000 0.801 43 E CB -0.073 29.597 29.700 -0.050 0.000 0.743 43 E HN 0.434 nan 8.360 nan 0.000 0.453 44 K N -0.361 119.935 120.400 -0.174 0.000 2.031 44 K HA -0.090 4.209 4.320 -0.035 0.000 0.205 44 K C 2.123 178.572 176.600 -0.252 0.000 1.049 44 K CA 1.813 57.982 56.287 -0.197 0.000 0.939 44 K CB -0.061 32.307 32.500 -0.219 0.000 0.717 44 K HN 0.211 nan 8.250 nan 0.000 0.438 45 T N -4.000 110.314 114.554 -0.401 0.000 3.037 45 T HA 0.229 4.558 4.350 -0.035 0.000 0.251 45 T C 1.353 175.911 174.700 -0.238 0.000 1.079 45 T CA 0.599 62.471 62.100 -0.380 0.000 1.067 45 T CB 0.544 69.017 68.868 -0.660 0.000 0.948 45 T HN 0.424 nan 8.240 nan 0.000 0.496 46 G N 0.959 109.638 108.800 -0.202 0.000 2.205 46 G HA2 -0.249 3.690 3.960 -0.035 0.000 0.261 46 G HA3 -0.249 3.690 3.960 -0.035 0.000 0.261 46 G C 0.112 174.951 174.900 -0.101 0.000 0.980 46 G CA 0.065 45.091 45.100 -0.123 0.000 0.632 46 G HN 0.729 nan 8.290 nan 0.000 0.533 47 V N 1.476 121.316 119.914 -0.124 0.000 2.488 47 V HA 0.369 4.468 4.120 -0.035 0.000 0.277 47 V C 0.880 176.954 176.094 -0.032 0.000 1.046 47 V CA -0.000 62.271 62.300 -0.048 0.000 0.986 47 V CB 1.511 33.352 31.823 0.030 0.000 0.989 47 V HN 0.392 nan 8.190 nan 0.000 0.475 48 K N 4.292 124.668 120.400 -0.040 0.000 2.312 48 K HA 0.487 4.786 4.320 -0.035 0.000 0.287 48 K C -1.066 175.473 176.600 -0.101 0.000 1.062 48 K CA -0.313 55.939 56.287 -0.059 0.000 0.934 48 K CB 0.996 33.466 32.500 -0.050 0.000 1.027 48 K HN 0.517 nan 8.250 nan 0.000 0.478 49 V N 5.185 125.006 119.914 -0.154 0.000 2.409 49 V HA 0.266 4.365 4.120 -0.035 0.000 0.291 49 V C -0.655 175.302 176.094 -0.228 0.000 1.020 49 V CA -1.100 61.020 62.300 -0.299 0.000 0.848 49 V CB 1.559 33.005 31.823 -0.628 0.000 0.990 49 V HN 0.794 nan 8.190 nan 0.000 0.430 50 N N 3.285 121.863 118.700 -0.203 0.000 2.400 50 N HA 0.474 5.193 4.740 -0.035 0.000 0.288 50 N C -0.749 174.659 175.510 -0.171 0.000 1.024 50 N CA -0.341 52.617 53.050 -0.154 0.000 0.894 50 N CB 2.410 40.818 38.487 -0.132 0.000 1.173 50 N HN 0.380 nan 8.380 nan 0.000 0.487 51 V N 3.278 123.128 119.914 -0.105 0.000 2.277 51 V HA 0.233 4.332 4.120 -0.035 0.000 0.269 51 V C -0.053 176.073 176.094 0.053 0.000 1.036 51 V CA -0.894 61.380 62.300 -0.043 0.000 0.821 51 V CB 0.083 31.876 31.823 -0.051 0.000 1.052 51 V HN 0.486 nan 8.190 nan 0.000 0.462 52 N N 5.606 124.222 118.700 -0.140 0.000 2.455 52 N HA 0.611 5.330 4.740 -0.035 0.000 0.280 52 N C -0.653 174.825 175.510 -0.052 0.000 1.055 52 N CA -0.060 52.851 53.050 -0.231 0.000 0.961 52 N CB 2.095 40.132 38.487 -0.750 0.000 1.121 52 N HN 0.629 nan 8.380 nan 0.000 0.476 53 F N -1.281 118.632 119.950 -0.062 0.000 2.643 53 F HA 0.875 5.381 4.527 -0.036 0.000 0.314 53 F C 0.255 176.202 175.800 0.245 0.000 1.096 53 F CA -0.751 57.293 58.000 0.073 0.000 0.953 53 F CB 1.403 40.462 39.000 0.098 0.000 1.345 53 F HN 0.652 nan 8.300 nan 0.000 0.468 54 G N 0.466 109.584 108.800 0.530 0.000 2.347 54 G HA2 0.282 4.222 3.960 -0.035 0.000 0.341 54 G HA3 0.282 4.222 3.960 -0.035 0.000 0.341 54 G C -3.533 171.659 174.900 0.488 0.000 1.287 54 G CA -1.075 44.279 45.100 0.424 0.000 0.984 54 G HN 0.585 nan 8.290 nan 0.000 0.526 55 P HA 0.133 nan 4.420 nan 0.000 0.265 55 P C 0.886 178.026 177.300 -0.267 0.000 1.187 55 P CA 0.161 63.297 63.100 0.059 0.000 0.766 55 P CB 0.790 32.499 31.700 0.016 0.000 0.820 56 Q N 3.391 122.942 119.800 -0.416 0.000 2.152 56 Q HA -0.275 4.044 4.340 -0.035 0.000 0.206 56 Q C 1.738 177.165 176.000 -0.955 0.000 0.985 56 Q CA 2.168 57.348 55.803 -1.039 0.000 0.863 56 Q CB -0.500 27.840 28.738 -0.662 0.000 0.904 56 Q HN 0.541 nan 8.270 nan 0.000 0.422 57 A N 0.223 122.751 122.820 -0.486 0.000 2.019 57 A HA -0.172 4.127 4.320 -0.035 0.000 0.219 57 A C 2.147 179.604 177.584 -0.211 0.000 1.164 57 A CA 1.860 53.725 52.037 -0.286 0.000 0.644 57 A CB -0.906 17.990 19.000 -0.173 0.000 0.805 57 A HN 0.684 nan 8.150 nan 0.000 0.449 58 T N -3.907 110.499 114.554 -0.246 0.000 3.055 58 T HA -0.072 4.257 4.350 -0.035 0.000 0.265 58 T C 1.307 176.058 174.700 0.085 0.000 1.111 58 T CA 1.016 63.081 62.100 -0.058 0.000 1.118 58 T CB -0.428 68.453 68.868 0.022 0.000 0.909 58 T HN 0.926 nan 8.240 nan 0.000 0.501 59 W N -1.658 119.726 121.300 0.139 0.000 2.324 59 W HA 0.405 5.044 4.660 -0.036 0.000 0.316 59 W C 0.904 177.505 176.519 0.137 0.000 0.927 59 W CA -0.906 56.549 57.345 0.183 0.000 1.438 59 W CB -0.619 29.042 29.460 0.336 0.000 1.085 59 W HN 0.035 nan 8.180 nan 0.000 0.532 60 F N 3.648 123.505 119.950 -0.155 0.000 2.065 60 F HA -0.190 4.316 4.527 -0.034 0.000 0.298 60 F C 2.315 178.084 175.800 -0.051 0.000 1.112 60 F CA 2.267 60.173 58.000 -0.155 0.000 1.212 60 F CB -0.399 38.383 39.000 -0.364 0.000 0.975 60 F HN -0.283 nan 8.300 nan 0.000 0.476 61 E N 0.610 120.707 120.200 -0.171 0.000 2.118 61 E HA -0.214 4.115 4.350 -0.035 0.000 0.195 61 E C 2.196 178.701 176.600 -0.158 0.000 0.992 61 E CA 1.440 57.684 56.400 -0.259 0.000 0.804 61 E CB -0.390 29.244 29.700 -0.110 0.000 0.741 61 E HN 0.516 nan 8.360 nan 0.000 0.458 62 K N 0.470 120.856 120.400 -0.023 0.000 2.025 62 K HA -0.005 4.294 4.320 -0.035 0.000 0.207 62 K C 2.211 178.741 176.600 -0.116 0.000 1.049 62 K CA 1.024 57.321 56.287 0.018 0.000 0.933 62 K CB -0.152 32.456 32.500 0.179 0.000 0.714 62 K HN 0.037 nan 8.250 nan 0.000 0.438 63 A N 2.064 124.696 122.820 -0.312 0.000 1.940 63 A HA -0.227 4.072 4.320 -0.035 0.000 0.219 63 A C 1.861 179.461 177.584 0.028 0.000 1.176 63 A CA 1.604 53.302 52.037 -0.564 0.000 0.631 63 A CB -0.387 18.450 19.000 -0.273 0.000 0.814 63 A HN 0.214 nan 8.150 nan 0.000 0.446 64 K N -0.505 119.894 120.400 -0.002 0.000 2.160 64 K HA -0.195 4.105 4.320 -0.035 0.000 0.206 64 K C 1.802 178.440 176.600 0.063 0.000 1.047 64 K CA 1.896 58.188 56.287 0.009 0.000 0.930 64 K CB -0.122 32.190 32.500 -0.314 0.000 0.720 64 K HN 0.521 nan 8.250 nan 0.000 0.450 65 K N -0.285 120.124 120.400 0.016 0.000 2.308 65 K HA -0.042 4.257 4.320 -0.035 0.000 0.197 65 K C 0.694 177.330 176.600 0.060 0.000 1.049 65 K CA 1.171 57.475 56.287 0.029 0.000 0.991 65 K CB 0.516 33.023 32.500 0.012 0.000 0.836 65 K HN 0.185 nan 8.250 nan 0.000 0.500 66 D N -0.709 119.742 120.400 0.085 0.000 2.530 66 D HA 0.076 4.695 4.640 -0.035 0.000 0.253 66 D C -0.251 176.174 176.300 0.208 0.000 1.338 66 D CA -0.409 53.668 54.000 0.129 0.000 0.806 66 D CB -0.182 40.702 40.800 0.140 0.000 1.160 66 D HN -0.023 nan 8.370 nan 0.000 0.514 67 A N 0.867 123.803 122.820 0.193 0.000 2.522 67 A HA 0.188 4.488 4.320 -0.035 0.000 0.256 67 A C 0.785 178.533 177.584 0.273 0.000 1.086 67 A CA 0.194 52.412 52.037 0.301 0.000 0.763 67 A CB 0.284 19.358 19.000 0.123 0.000 1.024 67 A HN 0.112 nan 8.150 nan 0.000 0.502 68 D N 1.605 122.149 120.400 0.239 0.000 2.262 68 D HA 0.164 4.783 4.640 -0.035 0.000 0.212 68 D C 0.211 176.638 176.300 0.212 0.000 0.964 68 D CA 1.238 55.329 54.000 0.152 0.000 0.875 68 D CB 0.300 41.159 40.800 0.098 0.000 0.996 68 D HN 0.596 nan 8.370 nan 0.000 0.497 69 I N 1.209 121.930 120.570 0.251 0.000 2.569 69 I HA 0.234 4.383 4.170 -0.035 0.000 0.290 69 I C -0.905 175.308 176.117 0.159 0.000 1.088 69 I CA -0.613 60.835 61.300 0.246 0.000 1.047 69 I CB 2.898 41.038 38.000 0.232 0.000 1.237 69 I HN -0.332 nan 8.210 nan 0.000 0.421 70 L N 6.217 127.444 121.223 0.007 0.000 2.287 70 L HA 0.521 4.840 4.340 -0.035 0.000 0.287 70 L C -0.617 176.197 176.870 -0.093 0.000 1.022 70 L CA -0.655 54.057 54.840 -0.213 0.000 0.814 70 L CB 0.892 42.616 42.059 -0.559 0.000 1.217 70 L HN 0.456 nan 8.230 nan 0.000 0.420 71 F N 0.888 120.769 119.950 -0.116 0.000 2.470 71 F HA 0.946 5.452 4.527 -0.036 0.000 0.329 71 F C 0.324 176.038 175.800 -0.143 0.000 1.072 71 F CA -0.796 57.086 58.000 -0.195 0.000 0.989 71 F CB 1.370 40.326 39.000 -0.074 0.000 1.193 71 F HN 0.353 nan 8.300 nan 0.000 0.481 72 G N -0.367 108.363 108.800 -0.116 0.000 2.574 72 G HA2 0.575 4.514 3.960 -0.035 0.000 0.299 72 G HA3 0.575 4.514 3.960 -0.035 0.000 0.299 72 G C -0.790 174.176 174.900 0.109 0.000 1.298 72 G CA -0.718 44.364 45.100 -0.030 0.000 0.952 72 G HN 1.100 nan 8.290 nan 0.000 0.477 73 A N -0.341 122.600 122.820 0.201 0.000 2.390 73 A HA 0.655 4.954 4.320 -0.035 0.000 0.232 73 A C 0.945 178.603 177.584 0.124 0.000 1.233 73 A CA 0.966 53.169 52.037 0.276 0.000 0.907 73 A CB -0.199 19.024 19.000 0.372 0.000 0.967 73 A HN 1.896 nan 8.150 nan 0.000 0.512 74 S N -2.330 113.430 115.700 0.100 0.000 2.615 74 S HA 0.274 4.723 4.470 -0.035 0.000 0.268 74 S C -0.130 174.505 174.600 0.058 0.000 1.146 74 S CA 0.040 58.282 58.200 0.070 0.000 0.818 74 S CB 0.547 63.816 63.200 0.116 0.000 1.111 74 S HN 0.005 nan 8.310 nan 0.000 0.465 75 D N 0.420 120.852 120.400 0.054 0.000 2.120 75 D HA -0.097 4.522 4.640 -0.035 0.000 0.202 75 D C 1.839 178.162 176.300 0.039 0.000 0.972 75 D CA 2.005 56.025 54.000 0.034 0.000 0.837 75 D CB 0.007 40.825 40.800 0.030 0.000 0.989 75 D HN 0.700 nan 8.370 nan 0.000 0.469 76 Q N 0.967 120.799 119.800 0.054 0.000 2.135 76 Q HA -0.145 4.175 4.340 -0.035 0.000 0.204 76 Q C 2.049 178.079 176.000 0.050 0.000 0.981 76 Q CA 2.495 58.328 55.803 0.049 0.000 0.856 76 Q CB -0.961 27.810 28.738 0.055 0.000 0.902 76 Q HN 0.201 nan 8.270 nan 0.000 0.425 77 S N 0.100 115.843 115.700 0.072 0.000 2.387 77 S HA 0.125 4.574 4.470 -0.035 0.000 0.226 77 S C 2.163 176.794 174.600 0.052 0.000 1.026 77 S CA 0.509 58.754 58.200 0.074 0.000 0.972 77 S CB -0.622 62.650 63.200 0.121 0.000 0.814 77 S HN 0.549 nan 8.310 nan 0.000 0.477 78 A N 1.909 124.751 122.820 0.037 0.000 1.898 78 A HA 0.134 4.433 4.320 -0.035 0.000 0.216 78 A C 2.215 179.800 177.584 0.002 0.000 1.181 78 A CA 1.433 53.472 52.037 0.003 0.000 0.620 78 A CB -0.889 18.093 19.000 -0.029 0.000 0.819 78 A HN 0.517 nan 8.150 nan 0.000 0.442 79 L N -0.085 121.145 121.223 0.013 0.000 2.017 79 L HA -0.087 4.233 4.340 -0.035 0.000 0.208 79 L C 2.647 179.532 176.870 0.025 0.000 1.073 79 L CA 2.243 57.094 54.840 0.018 0.000 0.745 79 L CB -0.853 41.218 42.059 0.020 0.000 0.894 79 L HN 0.346 nan 8.230 nan 0.000 0.432 80 A N -0.064 122.767 122.820 0.019 0.000 1.865 80 A HA -0.218 4.081 4.320 -0.035 0.000 0.217 80 A C 2.287 179.875 177.584 0.007 0.000 1.191 80 A CA 2.338 54.378 52.037 0.006 0.000 0.623 80 A CB -0.978 18.019 19.000 -0.005 0.000 0.826 80 A HN 0.517 nan 8.150 nan 0.000 0.444 81 I N -0.336 120.249 120.570 0.025 0.000 2.179 81 I HA -0.287 3.862 4.170 -0.035 0.000 0.242 81 I C 2.988 179.228 176.117 0.206 0.000 1.088 81 I CA 1.165 62.511 61.300 0.077 0.000 1.357 81 I CB -0.431 37.643 38.000 0.124 0.000 1.051 81 I HN 0.371 nan 8.210 nan 0.000 0.409 82 A N 0.011 122.884 122.820 0.087 0.000 1.972 82 A HA -0.188 4.111 4.320 -0.035 0.000 0.219 82 A C 2.419 180.132 177.584 0.214 0.000 1.169 82 A CA 2.068 54.132 52.037 0.044 0.000 0.635 82 A CB -0.656 18.309 19.000 -0.058 0.000 0.810 82 A HN 0.403 nan 8.150 nan 0.000 0.446 83 S N 0.171 115.959 115.700 0.147 0.000 2.474 83 S HA -0.091 4.358 4.470 -0.035 0.000 0.235 83 S C 1.010 175.697 174.600 0.146 0.000 0.997 83 S CA 1.071 59.349 58.200 0.131 0.000 0.949 83 S CB -0.278 62.962 63.200 0.066 0.000 0.766 83 S HN 0.574 nan 8.310 nan 0.000 0.517 84 D N 0.264 120.755 120.400 0.152 0.000 2.363 84 D HA 0.090 4.709 4.640 -0.035 0.000 0.226 84 D C 0.374 176.742 176.300 0.113 0.000 1.020 84 D CA 0.465 54.495 54.000 0.050 0.000 0.892 84 D CB -0.092 40.565 40.800 -0.239 0.000 0.900 84 D HN 0.410 nan 8.370 nan 0.000 0.531 85 F N 0.056 120.133 119.950 0.212 0.000 2.641 85 F HA 0.278 4.784 4.527 -0.035 0.000 0.302 85 F C 1.850 177.776 175.800 0.210 0.000 1.098 85 F CA -0.170 57.982 58.000 0.253 0.000 1.318 85 F CB 0.289 39.479 39.000 0.316 0.000 1.035 85 F HN -0.077 nan 8.300 nan 0.000 0.551 86 G N 1.914 110.874 108.800 0.267 0.000 2.581 86 G HA2 -0.479 3.460 3.960 -0.035 0.000 0.291 86 G HA3 -0.479 3.460 3.960 -0.035 0.000 0.291 86 G C 1.064 176.084 174.900 0.200 0.000 1.277 86 G CA 0.733 45.943 45.100 0.183 0.000 0.959 86 G HN 0.468 nan 8.290 nan 0.000 0.554 87 K N 0.256 120.738 120.400 0.135 0.000 2.486 87 K HA 0.155 4.454 4.320 -0.035 0.000 0.194 87 K C 1.537 178.186 176.600 0.082 0.000 1.033 87 K CA 1.918 58.264 56.287 0.100 0.000 1.004 87 K CB 0.015 32.550 32.500 0.057 0.000 0.798 87 K HN 0.358 nan 8.250 nan 0.000 0.495 88 D N 0.191 120.664 120.400 0.121 0.000 2.182 88 D HA -0.097 4.523 4.640 -0.035 0.000 0.201 88 D C -0.314 175.853 176.300 -0.222 0.000 0.986 88 D CA 1.097 55.097 54.000 0.000 0.000 0.847 88 D CB -0.014 40.873 40.800 0.144 0.000 0.942 88 D HN 0.244 nan 8.370 nan 0.000 0.467 89 F N -0.345 119.650 119.950 0.075 0.000 2.551 89 F HA 0.258 4.765 4.527 -0.034 0.000 0.316 89 F C 0.374 176.201 175.800 0.045 0.000 1.089 89 F CA -1.099 56.920 58.000 0.031 0.000 0.915 89 F CB 1.590 40.584 39.000 -0.009 0.000 1.186 89 F HN -0.361 nan 8.300 nan 0.000 0.456 90 N N 1.697 120.512 118.700 0.191 0.000 2.511 90 N HA 0.301 5.020 4.740 -0.035 0.000 0.249 90 N C 0.740 176.321 175.510 0.119 0.000 0.971 90 N CA -0.418 52.706 53.050 0.123 0.000 0.938 90 N CB 1.595 40.122 38.487 0.066 0.000 1.131 90 N HN 0.618 nan 8.380 nan 0.000 0.505 91 V N 1.575 121.553 119.914 0.106 0.000 2.867 91 V HA -0.142 3.957 4.120 -0.035 0.000 0.260 91 V C 1.967 178.090 176.094 0.050 0.000 1.099 91 V CA 1.880 64.226 62.300 0.077 0.000 1.122 91 V CB -0.831 31.032 31.823 0.065 0.000 0.708 91 V HN 0.706 nan 8.190 nan 0.000 0.490 92 S N 0.110 115.837 115.700 0.046 0.000 2.555 92 S HA -0.012 4.437 4.470 -0.035 0.000 0.230 92 S C 1.526 176.141 174.600 0.025 0.000 0.978 92 S CA 0.868 59.086 58.200 0.030 0.000 0.934 92 S CB -0.562 62.654 63.200 0.026 0.000 0.766 92 S HN 0.773 nan 8.310 nan 0.000 0.533 93 K N 0.660 121.081 120.400 0.036 0.000 2.437 93 K HA 0.378 4.677 4.320 -0.035 0.000 0.205 93 K C -0.402 176.212 176.600 0.024 0.000 1.026 93 K CA -0.210 56.096 56.287 0.031 0.000 1.153 93 K CB 0.168 32.693 32.500 0.042 0.000 0.863 93 K HN 0.438 nan 8.250 nan 0.000 0.502 94 I N 2.640 123.219 120.570 0.015 0.000 2.533 94 I HA -0.031 4.118 4.170 -0.035 0.000 0.284 94 I C 0.211 176.312 176.117 -0.028 0.000 1.109 94 I CA 0.291 61.585 61.300 -0.011 0.000 1.412 94 I CB 0.399 38.388 38.000 -0.017 0.000 1.396 94 I HN -0.134 nan 8.210 nan 0.000 0.543 95 K N 7.929 128.299 120.400 -0.050 0.000 2.449 95 K HA 0.408 4.708 4.320 -0.035 0.000 0.257 95 K C -2.563 173.984 176.600 -0.089 0.000 0.989 95 K CA -1.879 54.373 56.287 -0.059 0.000 0.916 95 K CB 1.487 33.956 32.500 -0.052 0.000 1.136 95 K HN 0.158 nan 8.250 nan 0.000 0.439 96 P HA 0.195 nan 4.420 nan 0.000 0.271 96 P C 0.265 177.509 177.300 -0.093 0.000 1.220 96 P CA -0.159 62.907 63.100 -0.057 0.000 0.768 96 P CB 0.799 32.490 31.700 -0.015 0.000 0.848 97 L N 1.733 122.893 121.223 -0.105 0.000 2.730 97 L HA 0.280 4.599 4.340 -0.035 0.000 0.236 97 L C -0.042 176.394 176.870 -0.723 0.000 1.061 97 L CA 0.381 54.999 54.840 -0.370 0.000 0.898 97 L CB 0.197 42.076 42.059 -0.300 0.000 1.270 97 L HN 0.340 nan 8.230 nan 0.000 0.500 98 Y N -0.938 119.341 120.300 -0.035 0.000 2.655 98 Y HA 0.518 5.047 4.550 -0.034 0.000 0.336 98 Y C -0.629 175.420 175.900 0.249 0.000 1.154 98 Y CA -1.432 56.645 58.100 -0.038 0.000 1.055 98 Y CB 1.816 40.117 38.460 -0.265 0.000 1.295 98 Y HN -0.071 nan 8.280 nan 0.000 0.465 99 F N -0.220 119.950 119.950 0.366 0.000 2.629 99 F HA 0.954 5.460 4.527 -0.036 0.000 0.316 99 F C -1.129 174.805 175.800 0.223 0.000 1.081 99 F CA -1.087 57.089 58.000 0.293 0.000 0.954 99 F CB 1.884 40.983 39.000 0.165 0.000 1.337 99 F HN 0.452 nan 8.300 nan 0.000 0.474 100 R N 0.846 121.534 120.500 0.313 0.000 2.734 100 R HA 0.353 4.673 4.340 -0.035 0.000 0.271 100 R C -1.594 174.911 176.300 0.342 0.000 1.021 100 R CA -0.614 55.560 56.100 0.123 0.000 0.893 100 R CB 1.365 31.395 30.300 -0.450 0.000 1.244 100 R HN 0.881 nan 8.270 nan 0.000 0.464 101 E N 1.668 122.051 120.200 0.304 0.000 2.313 101 E HA 0.528 4.857 4.350 -0.035 0.000 0.272 101 E C -0.591 176.150 176.600 0.235 0.000 1.038 101 E CA -0.573 55.905 56.400 0.130 0.000 0.863 101 E CB 1.502 31.184 29.700 -0.030 0.000 1.060 101 E HN 0.671 nan 8.360 nan 0.000 0.402 102 A N 3.583 126.478 122.820 0.126 0.000 2.425 102 A HA 0.477 4.776 4.320 -0.035 0.000 0.242 102 A C 0.549 178.025 177.584 -0.181 0.000 1.077 102 A CA -0.277 51.650 52.037 -0.184 0.000 0.781 102 A CB -0.123 18.618 19.000 -0.432 0.000 1.020 102 A HN 0.706 nan 8.150 nan 0.000 0.494 103 I N -1.766 118.652 120.570 -0.254 0.000 3.174 103 I HA 0.714 4.863 4.170 -0.035 0.000 0.313 103 I C -0.981 174.992 176.117 -0.240 0.000 1.155 103 I CA -1.252 59.930 61.300 -0.198 0.000 0.977 103 I CB 2.088 39.989 38.000 -0.164 0.000 1.248 103 I HN 0.446 nan 8.210 nan 0.000 0.453 104 I N 3.139 123.613 120.570 -0.161 0.000 2.336 104 I HA 0.349 4.498 4.170 -0.035 0.000 0.292 104 I C -0.901 175.120 176.117 -0.159 0.000 0.991 104 I CA -0.644 60.574 61.300 -0.137 0.000 1.227 104 I CB 1.716 39.691 38.000 -0.042 0.000 1.366 104 I HN 0.356 nan 8.210 nan 0.000 0.466 105 L N 7.532 128.614 121.223 -0.235 0.000 2.265 105 L HA 0.462 4.781 4.340 -0.035 0.000 0.289 105 L C 0.444 177.314 176.870 -0.000 0.000 1.033 105 L CA 0.182 54.883 54.840 -0.231 0.000 0.814 105 L CB 1.219 42.949 42.059 -0.548 0.000 1.203 105 L HN 0.740 nan 8.230 nan 0.000 0.423 106 T N 1.273 115.906 114.554 0.132 0.000 2.936 106 T HA 0.500 4.830 4.350 -0.035 0.000 0.282 106 T C 0.115 175.093 174.700 0.464 0.000 1.003 106 T CA -0.945 61.321 62.100 0.277 0.000 1.005 106 T CB 1.031 69.978 68.868 0.132 0.000 1.097 106 T HN 0.490 nan 8.240 nan 0.000 0.532 107 Q N 0.683 120.665 119.800 0.304 0.000 2.474 107 Q HA 0.193 4.512 4.340 -0.035 0.000 0.256 107 Q C 0.007 176.088 176.000 0.135 0.000 1.048 107 Q CA -0.269 55.620 55.803 0.143 0.000 0.922 107 Q CB 0.408 29.100 28.738 -0.076 0.000 1.288 107 Q HN 0.668 nan 8.270 nan 0.000 0.484 108 K N 0.169 120.634 120.400 0.108 0.000 2.491 108 K HA 0.061 4.360 4.320 -0.035 0.000 0.279 108 K C 0.822 177.454 176.600 0.053 0.000 1.026 108 K CA 1.480 57.819 56.287 0.087 0.000 1.070 108 K CB -0.454 32.088 32.500 0.070 0.000 0.887 108 K HN 0.774 nan 8.250 nan 0.000 0.481 109 G N 3.554 112.385 108.800 0.051 0.000 2.195 109 G HA2 -0.349 3.591 3.960 -0.035 0.000 0.246 109 G HA3 -0.349 3.591 3.960 -0.035 0.000 0.246 109 G C 0.149 175.068 174.900 0.032 0.000 0.984 109 G CA 0.243 45.363 45.100 0.034 0.000 0.633 109 G HN 0.971 nan 8.290 nan 0.000 0.525 110 N N -0.207 118.519 118.700 0.043 0.000 2.688 110 N HA -0.146 4.574 4.740 -0.035 0.000 0.258 110 N C -0.290 175.233 175.510 0.022 0.000 1.016 110 N CA 1.335 54.408 53.050 0.039 0.000 0.747 110 N CB -0.322 38.186 38.487 0.035 0.000 0.895 110 N HN 0.424 nan 8.380 nan 0.000 0.543 111 P HA -0.143 nan 4.420 nan 0.000 0.219 111 P C 1.401 178.701 177.300 0.000 0.000 1.146 111 P CA 1.001 64.104 63.100 0.004 0.000 0.808 111 P CB 0.129 31.826 31.700 -0.005 0.000 0.779 112 L N -1.134 120.090 121.223 0.001 0.000 2.591 112 L HA 0.132 4.451 4.340 -0.035 0.000 0.228 112 L C 0.425 177.295 176.870 0.002 0.000 1.133 112 L CA 0.042 54.880 54.840 -0.003 0.000 0.880 112 L CB -0.632 41.421 42.059 -0.009 0.000 1.033 112 L HN -0.107 nan 8.230 nan 0.000 0.450 113 K N 0.384 120.788 120.400 0.007 0.000 3.096 113 K HA -0.170 4.129 4.320 -0.035 0.000 0.266 113 K C -0.165 176.441 176.600 0.011 0.000 1.043 113 K CA 0.667 56.959 56.287 0.009 0.000 0.758 113 K CB -2.377 30.127 32.500 0.006 0.000 1.260 113 K HN 0.327 nan 8.250 nan 0.000 0.481 114 I N 1.522 122.100 120.570 0.014 0.000 2.598 114 I HA -0.063 4.086 4.170 -0.035 0.000 0.284 114 I C 1.604 177.732 176.117 0.018 0.000 1.140 114 I CA 0.334 61.643 61.300 0.015 0.000 1.420 114 I CB 0.485 38.496 38.000 0.018 0.000 1.387 114 I HN -0.010 nan 8.210 nan 0.000 0.553 115 K N 4.529 124.941 120.400 0.020 0.000 2.355 115 K HA 0.412 4.711 4.320 -0.035 0.000 0.198 115 K C 0.486 177.099 176.600 0.022 0.000 1.039 115 K CA 0.036 56.334 56.287 0.019 0.000 1.075 115 K CB 1.093 33.604 32.500 0.018 0.000 0.870 115 K HN 0.907 nan 8.250 nan 0.000 0.540 116 G N -0.132 108.686 108.800 0.031 0.000 2.333 116 G HA2 0.047 3.987 3.960 -0.035 0.000 0.288 116 G HA3 0.047 3.987 3.960 -0.035 0.000 0.288 116 G C 0.080 175.023 174.900 0.071 0.000 1.286 116 G CA -0.839 44.284 45.100 0.038 0.000 0.865 116 G HN -0.049 nan 8.290 nan 0.000 0.506 117 L N 0.125 121.400 121.223 0.086 0.000 2.056 117 L HA 0.004 4.323 4.340 -0.035 0.000 0.207 117 L C 3.000 179.990 176.870 0.201 0.000 1.078 117 L CA 1.450 56.393 54.840 0.172 0.000 0.749 117 L CB -0.350 41.762 42.059 0.088 0.000 0.901 117 L HN 0.561 nan 8.230 nan 0.000 0.433 118 K N -0.307 120.163 120.400 0.116 0.000 2.097 118 K HA -0.214 4.085 4.320 -0.035 0.000 0.206 118 K C 1.674 178.334 176.600 0.099 0.000 1.049 118 K CA 1.440 57.792 56.287 0.107 0.000 0.933 118 K CB -0.180 32.358 32.500 0.064 0.000 0.717 118 K HN 0.182 nan 8.250 nan 0.000 0.442 119 D N 1.112 121.558 120.400 0.076 0.000 2.144 119 D HA -0.089 4.530 4.640 -0.035 0.000 0.199 119 D C 1.706 178.028 176.300 0.037 0.000 0.984 119 D CA 0.811 54.840 54.000 0.047 0.000 0.834 119 D CB 0.024 40.844 40.800 0.035 0.000 0.955 119 D HN 0.092 nan 8.370 nan 0.000 0.465 120 L N -0.267 120.993 121.223 0.061 0.000 2.275 120 L HA -0.028 4.291 4.340 -0.035 0.000 0.215 120 L C 2.282 179.112 176.870 -0.067 0.000 1.119 120 L CA 0.788 55.613 54.840 -0.026 0.000 0.790 120 L CB -0.222 41.816 42.059 -0.035 0.000 0.919 120 L HN 0.008 nan 8.230 nan 0.000 0.443 121 A N -0.208 122.669 122.820 0.095 0.000 1.984 121 A HA -0.056 4.244 4.320 -0.035 0.000 0.214 121 A C 1.915 179.522 177.584 0.038 0.000 1.173 121 A CA 0.834 52.935 52.037 0.106 0.000 0.673 121 A CB -0.152 18.986 19.000 0.231 0.000 0.830 121 A HN 0.355 nan 8.150 nan 0.000 0.453 122 N N -0.004 118.716 118.700 0.034 0.000 2.392 122 N HA 0.063 4.782 4.740 -0.035 0.000 0.177 122 N C 0.173 175.681 175.510 -0.004 0.000 1.066 122 N CA 0.505 53.566 53.050 0.018 0.000 0.895 122 N CB 0.219 38.722 38.487 0.026 0.000 0.988 122 N HN 0.473 nan 8.380 nan 0.000 0.457 123 K N 0.896 121.285 120.400 -0.018 0.000 2.106 123 K HA 0.307 4.606 4.320 -0.035 0.000 0.246 123 K C -0.059 176.509 176.600 -0.053 0.000 0.987 123 K CA -0.500 55.769 56.287 -0.030 0.000 0.904 123 K CB 1.409 33.893 32.500 -0.027 0.000 1.071 123 K HN -0.187 nan 8.250 nan 0.000 0.453 124 K N 2.241 122.611 120.400 -0.051 0.000 2.171 124 K HA 0.129 4.429 4.320 -0.035 0.000 0.274 124 K C -0.388 176.165 176.600 -0.078 0.000 1.110 124 K CA -0.303 55.945 56.287 -0.065 0.000 0.952 124 K CB 0.003 32.472 32.500 -0.052 0.000 1.309 124 K HN 0.345 nan 8.250 nan 0.000 0.414 125 V N -0.354 119.495 119.914 -0.108 0.000 3.078 125 V HA 0.538 4.637 4.120 -0.035 0.000 0.311 125 V C -0.702 175.298 176.094 -0.156 0.000 1.138 125 V CA -1.432 60.798 62.300 -0.116 0.000 1.007 125 V CB 2.042 33.798 31.823 -0.112 0.000 1.045 125 V HN 0.532 nan 8.190 nan 0.000 0.432 126 R N 2.405 122.822 120.500 -0.138 0.000 2.229 126 R HA 0.727 5.046 4.340 -0.035 0.000 0.332 126 R C -1.019 175.182 176.300 -0.165 0.000 0.989 126 R CA -0.383 55.621 56.100 -0.160 0.000 0.842 126 R CB 1.449 31.672 30.300 -0.129 0.000 1.119 126 R HN 0.729 nan 8.270 nan 0.000 0.456 127 I N 2.648 123.069 120.570 -0.249 0.000 2.441 127 I HA 0.350 4.500 4.170 -0.035 0.000 0.295 127 I C -0.341 175.630 176.117 -0.243 0.000 0.994 127 I CA -1.094 60.055 61.300 -0.250 0.000 1.144 127 I CB 2.044 39.776 38.000 -0.446 0.000 1.314 127 I HN 0.225 nan 8.210 nan 0.000 0.445 128 V N 7.617 127.458 119.914 -0.122 0.000 2.555 128 V HA 0.786 4.885 4.120 -0.035 0.000 0.302 128 V C -0.771 175.304 176.094 -0.031 0.000 1.038 128 V CA -0.403 61.811 62.300 -0.143 0.000 0.887 128 V CB 2.054 33.784 31.823 -0.155 0.000 0.991 128 V HN 0.554 nan 8.190 nan 0.000 0.434 129 V N 4.279 124.171 119.914 -0.038 0.000 2.851 129 V HA 0.760 4.860 4.120 -0.035 0.000 0.307 129 V C -3.071 173.157 176.094 0.222 0.000 1.129 129 V CA -2.341 60.047 62.300 0.146 0.000 0.932 129 V CB 2.072 34.011 31.823 0.193 0.000 1.024 129 V HN 0.751 nan 8.190 nan 0.000 0.426 130 P HA 0.485 nan 4.420 nan 0.000 0.282 130 P C -0.855 176.612 177.300 0.278 0.000 1.262 130 P CA 0.346 63.579 63.100 0.222 0.000 0.773 130 P CB 0.569 32.396 31.700 0.212 0.000 0.879 131 E N 1.903 122.254 120.200 0.252 0.000 2.275 131 E HA 0.270 4.599 4.350 -0.035 0.000 0.270 131 E C 1.115 177.764 176.600 0.082 0.000 0.882 131 E CA -0.629 55.869 56.400 0.163 0.000 0.758 131 E CB 2.107 31.844 29.700 0.062 0.000 1.195 131 E HN 0.418 nan 8.360 nan 0.000 0.419 132 G N 1.924 110.759 108.800 0.058 0.000 2.443 132 G HA2 -0.057 3.882 3.960 -0.035 0.000 0.219 132 G HA3 -0.057 3.882 3.960 -0.035 0.000 0.219 132 G C 0.900 175.798 174.900 -0.003 0.000 1.131 132 G CA 0.683 45.802 45.100 0.032 0.000 0.775 132 G HN 0.778 nan 8.290 nan 0.000 0.547 133 A N -1.393 121.408 122.820 -0.032 0.000 2.826 133 A HA 0.133 4.433 4.320 -0.035 0.000 0.274 133 A C 2.147 179.709 177.584 -0.036 0.000 1.443 133 A CA 1.757 53.764 52.037 -0.050 0.000 0.833 133 A CB -1.718 17.256 19.000 -0.043 0.000 1.023 133 A HN 2.364 nan 8.150 nan 0.000 0.600 134 G N -2.392 106.390 108.800 -0.031 0.000 2.168 134 G HA2 -0.307 3.632 3.960 -0.035 0.000 0.263 134 G HA3 -0.307 3.632 3.960 -0.035 0.000 0.263 134 G C 0.596 175.474 174.900 -0.037 0.000 0.977 134 G CA 1.223 46.304 45.100 -0.031 0.000 0.659 134 G HN 1.087 nan 8.290 nan 0.000 0.533 135 K N -0.686 119.692 120.400 -0.037 0.000 2.517 135 K HA 0.323 4.622 4.320 -0.035 0.000 0.210 135 K C 0.352 176.917 176.600 -0.058 0.000 1.166 135 K CA 0.639 56.896 56.287 -0.049 0.000 1.030 135 K CB 1.273 33.749 32.500 -0.040 0.000 0.974 135 K HN 0.405 nan 8.250 nan 0.000 0.585 136 S N 1.387 117.063 115.700 -0.040 0.000 2.547 136 S HA 0.426 4.875 4.470 -0.035 0.000 0.281 136 S C -1.282 173.308 174.600 -0.016 0.000 1.118 136 S CA -0.668 57.510 58.200 -0.037 0.000 0.947 136 S CB 0.776 63.972 63.200 -0.007 0.000 1.053 136 S HN 0.022 nan 8.310 nan 0.000 0.482 137 N N 3.146 121.829 118.700 -0.029 0.000 2.645 137 N HA 0.259 4.979 4.740 -0.035 0.000 0.233 137 N C -0.713 174.841 175.510 0.074 0.000 1.058 137 N CA -0.062 52.992 53.050 0.007 0.000 0.942 137 N CB 1.326 39.794 38.487 -0.031 0.000 1.210 137 N HN 0.585 nan 8.380 nan 0.000 0.512 138 T N -1.019 113.605 114.554 0.116 0.000 2.876 138 T HA 0.210 4.540 4.350 -0.035 0.000 0.289 138 T C 1.299 176.146 174.700 0.244 0.000 1.014 138 T CA -0.665 61.551 62.100 0.193 0.000 0.986 138 T CB 0.818 69.800 68.868 0.191 0.000 1.021 138 T HN 0.340 nan 8.240 nan 0.000 0.458 139 S N 2.475 118.379 115.700 0.339 0.000 2.469 139 S HA 0.023 4.473 4.470 -0.035 0.000 0.238 139 S C 2.103 177.014 174.600 0.518 0.000 0.998 139 S CA 1.181 59.630 58.200 0.414 0.000 0.957 139 S CB -0.674 62.824 63.200 0.496 0.000 0.764 139 S HN 0.930 nan 8.310 nan 0.000 0.514 140 G N 0.928 109.987 108.800 0.432 0.000 2.572 140 G HA2 0.093 4.032 3.960 -0.035 0.000 0.216 140 G HA3 0.093 4.032 3.960 -0.035 0.000 0.216 140 G C 0.489 175.546 174.900 0.262 0.000 1.133 140 G CA 0.273 45.582 45.100 0.349 0.000 0.791 140 G HN 0.506 nan 8.290 nan 0.000 0.538 141 T N 1.167 115.849 114.554 0.215 0.000 2.831 141 T HA 0.389 4.718 4.350 -0.035 0.000 0.291 141 T C 1.490 176.242 174.700 0.087 0.000 0.981 141 T CA 1.113 63.292 62.100 0.131 0.000 1.174 141 T CB 0.596 69.517 68.868 0.089 0.000 0.929 141 T HN 0.870 nan 8.240 nan 0.000 0.532 142 G N 2.497 111.304 108.800 0.012 0.000 2.199 142 G HA2 -0.301 3.638 3.960 -0.035 0.000 0.254 142 G HA3 -0.301 3.638 3.960 -0.035 0.000 0.254 142 G C 1.042 175.877 174.900 -0.108 0.000 0.982 142 G CA 0.195 45.241 45.100 -0.091 0.000 0.632 142 G HN 0.613 nan 8.290 nan 0.000 0.529 143 V N 2.165 122.085 119.914 0.011 0.000 2.244 143 V HA -0.118 3.981 4.120 -0.035 0.000 0.244 143 V C 2.749 178.821 176.094 -0.037 0.000 1.042 143 V CA 2.685 64.999 62.300 0.023 0.000 1.006 143 V CB -0.882 30.972 31.823 0.051 0.000 0.641 143 V HN 0.790 nan 8.190 nan 0.000 0.446 144 W N 2.405 123.694 121.300 -0.018 0.000 2.358 144 W HA -0.222 4.421 4.660 -0.028 0.000 0.303 144 W C 2.096 178.512 176.519 -0.171 0.000 1.208 144 W CA 1.757 59.051 57.345 -0.084 0.000 1.274 144 W CB -0.852 28.666 29.460 0.097 0.000 1.138 144 W HN 0.579 nan 8.180 nan 0.000 0.515 145 E N 0.576 120.098 120.200 -1.130 0.000 2.152 145 E HA -0.207 4.122 4.350 -0.035 0.000 0.192 145 E C 1.420 177.729 176.600 -0.486 0.000 0.983 145 E CA 1.499 57.222 56.400 -1.130 0.000 0.818 145 E CB -0.634 28.296 29.700 -1.282 0.000 0.758 145 E HN 0.023 nan 8.360 nan 0.000 0.467 146 D N 0.576 120.773 120.400 -0.338 0.000 2.178 146 D HA -0.057 4.562 4.640 -0.035 0.000 0.202 146 D C 2.013 178.227 176.300 -0.143 0.000 0.974 146 D CA 1.118 55.005 54.000 -0.188 0.000 0.841 146 D CB -0.032 40.700 40.800 -0.114 0.000 0.953 146 D HN 0.308 nan 8.370 nan 0.000 0.478 147 M N -0.434 119.075 119.600 -0.152 0.000 2.115 147 M HA -0.046 4.413 4.480 -0.035 0.000 0.261 147 M C 2.105 178.318 176.300 -0.145 0.000 1.079 147 M CA 0.757 55.980 55.300 -0.127 0.000 1.143 147 M CB -0.145 32.380 32.600 -0.124 0.000 1.332 147 M HN -0.057 nan 8.290 nan 0.000 0.421 148 I N 0.956 121.397 120.570 -0.215 0.000 2.493 148 I HA -0.085 4.064 4.170 -0.035 0.000 0.254 148 I C 2.214 178.266 176.117 -0.108 0.000 1.160 148 I CA 1.096 62.277 61.300 -0.199 0.000 1.445 148 I CB -0.652 37.131 38.000 -0.362 0.000 1.086 148 I HN 0.239 nan 8.210 nan 0.000 0.433 149 G N -0.200 108.521 108.800 -0.131 0.000 2.448 149 G HA2 -0.229 3.710 3.960 -0.035 0.000 0.219 149 G HA3 -0.229 3.710 3.960 -0.035 0.000 0.219 149 G C 1.790 176.653 174.900 -0.061 0.000 1.127 149 G CA 0.248 45.290 45.100 -0.096 0.000 0.766 149 G HN 0.338 nan 8.290 nan 0.000 0.552 150 R N 0.253 120.716 120.500 -0.062 0.000 2.339 150 R HA -0.004 4.315 4.340 -0.035 0.000 0.199 150 R C 2.584 178.871 176.300 -0.022 0.000 1.018 150 R CA 1.146 57.223 56.100 -0.037 0.000 1.036 150 R CB -0.158 30.122 30.300 -0.033 0.000 0.899 150 R HN 0.502 nan 8.270 nan 0.000 0.473 151 T N -2.384 112.158 114.554 -0.020 0.000 3.055 151 T HA -0.085 4.245 4.350 -0.035 0.000 0.265 151 T C 0.700 175.401 174.700 0.002 0.000 1.111 151 T CA 0.106 62.204 62.100 -0.003 0.000 1.118 151 T CB 0.005 68.878 68.868 0.008 0.000 0.909 151 T HN 0.271 nan 8.240 nan 0.000 0.501 152 Q N 0.700 120.497 119.800 -0.005 0.000 2.453 152 Q HA -0.193 4.127 4.340 -0.035 0.000 0.294 152 Q C -0.850 175.155 176.000 0.008 0.000 1.295 152 Q CA 0.882 56.684 55.803 -0.001 0.000 0.853 152 Q CB -1.857 26.880 28.738 -0.002 0.000 1.193 152 Q HN 0.766 nan 8.270 nan 0.000 0.461 153 D N -0.939 119.471 120.400 0.016 0.000 2.575 153 D HA 0.296 4.915 4.640 -0.035 0.000 0.250 153 D C 0.174 176.496 176.300 0.038 0.000 1.279 153 D CA -0.555 53.461 54.000 0.026 0.000 0.925 153 D CB 0.871 41.688 40.800 0.030 0.000 1.261 153 D HN 0.043 nan 8.370 nan 0.000 0.567 154 I N 4.092 124.684 120.570 0.037 0.000 2.286 154 I HA -0.091 4.058 4.170 -0.035 0.000 0.248 154 I C 2.019 178.174 176.117 0.064 0.000 1.115 154 I CA 1.507 62.836 61.300 0.049 0.000 1.392 154 I CB -0.055 37.969 38.000 0.040 0.000 1.065 154 I HN 0.463 nan 8.210 nan 0.000 0.418 155 K N -0.576 119.857 120.400 0.055 0.000 2.057 155 K HA -0.171 4.128 4.320 -0.035 0.000 0.207 155 K C 1.956 178.603 176.600 0.078 0.000 1.049 155 K CA 2.032 58.354 56.287 0.058 0.000 0.931 155 K CB -0.226 32.301 32.500 0.044 0.000 0.714 155 K HN 0.338 nan 8.250 nan 0.000 0.440 156 T N 1.221 115.823 114.554 0.080 0.000 2.777 156 T HA -0.089 4.241 4.350 -0.035 0.000 0.266 156 T C 1.783 176.579 174.700 0.160 0.000 1.040 156 T CA 1.500 63.663 62.100 0.105 0.000 1.141 156 T CB -0.174 68.743 68.868 0.083 0.000 0.868 156 T HN 0.172 nan 8.240 nan 0.000 0.444 157 I N 1.111 121.769 120.570 0.147 0.000 2.163 157 I HA -0.252 3.897 4.170 -0.035 0.000 0.243 157 I C 2.829 179.109 176.117 0.272 0.000 1.085 157 I CA 1.465 62.896 61.300 0.217 0.000 1.347 157 I CB -0.496 37.595 38.000 0.153 0.000 1.044 157 I HN 0.292 nan 8.210 nan 0.000 0.408 158 Q N 0.552 120.461 119.800 0.182 0.000 2.061 158 Q HA -0.218 4.101 4.340 -0.035 0.000 0.204 158 Q C 2.097 178.175 176.000 0.129 0.000 0.984 158 Q CA 1.690 57.584 55.803 0.151 0.000 0.846 158 Q CB -0.223 28.575 28.738 0.099 0.000 0.902 158 Q HN 0.487 nan 8.270 nan 0.000 0.421 159 N N 0.257 119.028 118.700 0.119 0.000 2.120 159 N HA -0.160 4.560 4.740 -0.035 0.000 0.188 159 N C 1.439 176.993 175.510 0.072 0.000 1.024 159 N CA 1.017 54.114 53.050 0.078 0.000 0.852 159 N CB -0.452 38.078 38.487 0.072 0.000 1.003 159 N HN 0.188 nan 8.380 nan 0.000 0.424 160 F N 1.995 121.947 119.950 0.003 0.000 2.095 160 F HA -0.127 4.384 4.527 -0.027 0.000 0.298 160 F C 2.623 178.315 175.800 -0.180 0.000 1.104 160 F CA 1.347 59.319 58.000 -0.047 0.000 1.232 160 F CB -0.039 38.988 39.000 0.046 0.000 0.987 160 F HN -0.074 nan 8.300 nan 0.000 0.475 161 R N 0.545 121.125 120.500 0.133 0.000 2.091 161 R HA -0.206 4.113 4.340 -0.035 0.000 0.238 161 R C 1.915 178.117 176.300 -0.163 0.000 1.136 161 R CA 2.070 58.106 56.100 -0.107 0.000 0.959 161 R CB -0.672 29.714 30.300 0.143 0.000 0.856 161 R HN 0.440 nan 8.270 nan 0.000 0.437 162 N N 0.083 118.734 118.700 -0.081 0.000 2.348 162 N HA -0.122 4.598 4.740 -0.035 0.000 0.185 162 N C 0.862 176.267 175.510 -0.176 0.000 1.019 162 N CA 0.719 53.712 53.050 -0.096 0.000 0.880 162 N CB -0.003 38.456 38.487 -0.047 0.000 0.965 162 N HN 0.228 nan 8.380 nan 0.000 0.437 163 N N 0.529 119.067 118.700 -0.269 0.000 2.353 163 N HA 0.110 4.830 4.740 -0.035 0.000 0.185 163 N C -0.175 175.088 175.510 -0.412 0.000 1.098 163 N CA 0.158 53.012 53.050 -0.327 0.000 0.872 163 N CB 0.390 38.649 38.487 -0.379 0.000 0.970 163 N HN 0.214 nan 8.380 nan 0.000 0.467 164 I N 2.086 122.358 120.570 -0.498 0.000 2.494 164 I HA -0.052 4.097 4.170 -0.035 0.000 0.289 164 I C 1.616 177.453 176.117 -0.467 0.000 1.106 164 I CA -0.197 60.745 61.300 -0.597 0.000 1.369 164 I CB 0.758 38.226 38.000 -0.888 0.000 1.410 164 I HN -0.104 nan 8.210 nan 0.000 0.523 165 V N 3.601 123.289 119.914 -0.376 0.000 3.052 165 V HA 0.408 4.508 4.120 -0.035 0.000 0.254 165 V C 0.791 176.728 176.094 -0.262 0.000 1.100 165 V CA 0.647 62.787 62.300 -0.265 0.000 1.112 165 V CB -0.107 31.598 31.823 -0.197 0.000 0.738 165 V HN 0.732 nan 8.190 nan 0.000 0.469 166 A N -0.291 122.319 122.820 -0.349 0.000 2.491 166 A HA 0.732 5.032 4.320 -0.035 0.000 0.293 166 A C -1.372 176.007 177.584 -0.342 0.000 1.047 166 A CA -0.367 51.510 52.037 -0.266 0.000 0.735 166 A CB 0.835 19.738 19.000 -0.161 0.000 1.281 166 A HN 0.175 nan 8.150 nan 0.000 0.398 167 F N 1.914 121.833 119.950 -0.051 0.000 2.411 167 F HA 0.531 5.042 4.527 -0.028 0.000 0.350 167 F C 0.714 176.503 175.800 -0.019 0.000 1.114 167 F CA -0.305 57.686 58.000 -0.017 0.000 1.135 167 F CB 1.973 40.987 39.000 0.024 0.000 1.120 167 F HN 0.553 nan 8.300 nan 0.000 0.495 168 V N 2.195 122.208 119.914 0.165 0.000 2.864 168 V HA 0.587 4.686 4.120 -0.035 0.000 0.314 168 V C -2.213 173.932 176.094 0.085 0.000 1.073 168 V CA -2.088 60.252 62.300 0.068 0.000 0.956 168 V CB 2.033 33.836 31.823 -0.033 0.000 1.023 168 V HN 0.476 nan 8.190 nan 0.000 0.435 169 P HA 0.014 nan 4.420 nan 0.000 0.226 169 P C -0.214 177.133 177.300 0.077 0.000 1.153 169 P CA 1.157 64.290 63.100 0.055 0.000 0.777 169 P CB -0.170 31.546 31.700 0.027 0.000 0.794 170 N N -3.840 114.907 118.700 0.077 0.000 3.185 170 N HA 0.130 4.849 4.740 -0.035 0.000 0.238 170 N C 0.291 175.852 175.510 0.087 0.000 1.451 170 N CA -0.709 52.417 53.050 0.126 0.000 0.888 170 N CB -0.254 38.322 38.487 0.148 0.000 1.413 170 N HN -0.462 nan 8.380 nan 0.000 0.511 171 S N -0.824 114.972 115.700 0.161 0.000 2.370 171 S HA -0.054 4.395 4.470 -0.035 0.000 0.226 171 S C 1.788 176.257 174.600 -0.219 0.000 1.033 171 S CA 1.601 59.805 58.200 0.007 0.000 1.011 171 S CB -1.001 62.235 63.200 0.059 0.000 0.852 171 S HN 0.750 nan 8.310 nan 0.000 0.457 172 G N 1.124 109.951 108.800 0.045 0.000 2.442 172 G HA2 -0.199 3.741 3.960 -0.035 0.000 0.219 172 G HA3 -0.199 3.741 3.960 -0.035 0.000 0.219 172 G C 1.557 176.414 174.900 -0.072 0.000 1.141 172 G CA 1.242 46.394 45.100 0.087 0.000 0.763 172 G HN 0.537 nan 8.290 nan 0.000 0.554 173 S N 0.947 116.596 115.700 -0.085 0.000 2.383 173 S HA 0.045 4.494 4.470 -0.035 0.000 0.227 173 S C 2.781 177.215 174.600 -0.277 0.000 1.026 173 S CA 1.087 59.213 58.200 -0.123 0.000 0.981 173 S CB -0.321 62.838 63.200 -0.067 0.000 0.818 173 S HN 0.595 nan 8.310 nan 0.000 0.472 174 A N 2.037 124.578 122.820 -0.466 0.000 1.902 174 A HA -0.128 4.172 4.320 -0.035 0.000 0.217 174 A C 2.072 178.967 177.584 -1.149 0.000 1.181 174 A CA 1.639 53.151 52.037 -0.875 0.000 0.623 174 A CB -0.589 17.645 19.000 -1.277 0.000 0.818 174 A HN 0.455 nan 8.150 nan 0.000 0.443 175 R N -0.015 119.776 120.500 -1.181 0.000 2.091 175 R HA -0.199 4.121 4.340 -0.035 0.000 0.238 175 R C 2.277 178.434 176.300 -0.239 0.000 1.136 175 R CA 2.072 57.719 56.100 -0.755 0.000 0.959 175 R CB -0.295 29.859 30.300 -0.245 0.000 0.856 175 R HN 0.549 nan 8.270 nan 0.000 0.437 176 K N 0.355 120.646 120.400 -0.181 0.000 2.026 176 K HA -0.140 4.160 4.320 -0.035 0.000 0.208 176 K C 2.152 178.704 176.600 -0.080 0.000 1.048 176 K CA 1.219 57.464 56.287 -0.070 0.000 0.929 176 K CB -0.176 32.294 32.500 -0.049 0.000 0.713 176 K HN 0.217 nan 8.250 nan 0.000 0.439 177 L N 0.918 122.056 121.223 -0.142 0.000 2.017 177 L HA -0.172 4.147 4.340 -0.035 0.000 0.208 177 L C 2.106 178.925 176.870 -0.085 0.000 1.073 177 L CA 1.694 56.461 54.840 -0.123 0.000 0.745 177 L CB -0.824 41.138 42.059 -0.162 0.000 0.894 177 L HN 0.243 nan 8.230 nan 0.000 0.432 178 F N 0.915 120.715 119.950 -0.250 0.000 2.134 178 F HA -0.208 4.313 4.527 -0.009 0.000 0.299 178 F C 2.418 178.183 175.800 -0.058 0.000 1.097 178 F CA 1.753 59.667 58.000 -0.142 0.000 1.264 178 F CB -0.165 38.757 39.000 -0.130 0.000 1.001 178 F HN 0.160 nan 8.300 nan 0.000 0.479 179 A N -0.477 122.395 122.820 0.088 0.000 2.019 179 A HA -0.201 4.098 4.320 -0.035 0.000 0.219 179 A C 1.923 179.477 177.584 -0.051 0.000 1.164 179 A CA 1.537 53.603 52.037 0.048 0.000 0.644 179 A CB -0.670 18.389 19.000 0.098 0.000 0.805 179 A HN 0.619 nan 8.150 nan 0.000 0.449 180 Q N -0.479 119.276 119.800 -0.075 0.000 2.365 180 Q HA 0.047 4.366 4.340 -0.035 0.000 0.203 180 Q C -0.655 175.271 176.000 -0.123 0.000 0.929 180 Q CA 0.145 55.900 55.803 -0.081 0.000 0.948 180 Q CB 0.260 28.960 28.738 -0.064 0.000 1.043 180 Q HN 0.536 nan 8.270 nan 0.000 0.505 181 D N 0.358 120.637 120.400 -0.203 0.000 2.870 181 D HA -0.181 4.438 4.640 -0.035 0.000 0.228 181 D C 0.594 176.782 176.300 -0.187 0.000 1.147 181 D CA 0.636 54.491 54.000 -0.242 0.000 0.757 181 D CB -0.644 40.052 40.800 -0.172 0.000 1.091 181 D HN 0.344 nan 8.370 nan 0.000 0.429 182 Q N -1.134 118.564 119.800 -0.170 0.000 2.424 182 Q HA 0.325 4.644 4.340 -0.035 0.000 0.204 182 Q C 0.854 176.778 176.000 -0.127 0.000 0.933 182 Q CA 0.899 56.625 55.803 -0.128 0.000 0.929 182 Q CB 0.890 29.563 28.738 -0.108 0.000 1.037 182 Q HN 0.507 nan 8.270 nan 0.000 0.511 183 A N 0.061 122.796 122.820 -0.141 0.000 2.498 183 A HA 0.450 4.749 4.320 -0.035 0.000 0.298 183 A C -0.292 177.242 177.584 -0.083 0.000 1.075 183 A CA -0.621 51.366 52.037 -0.083 0.000 0.714 183 A CB 1.193 20.192 19.000 -0.002 0.000 1.299 183 A HN -0.103 nan 8.150 nan 0.000 0.407 184 D N 0.413 120.792 120.400 -0.035 0.000 2.271 184 D HA 0.300 4.919 4.640 -0.035 0.000 0.206 184 D C 0.632 177.020 176.300 0.146 0.000 0.967 184 D CA 1.632 55.630 54.000 -0.002 0.000 0.867 184 D CB 0.556 41.335 40.800 -0.034 0.000 0.960 184 D HN 0.729 nan 8.370 nan 0.000 0.509 185 A N 0.415 123.336 122.820 0.168 0.000 2.455 185 A HA 0.441 4.741 4.320 -0.035 0.000 0.300 185 A C -2.071 175.659 177.584 0.243 0.000 1.040 185 A CA -0.633 51.525 52.037 0.201 0.000 0.697 185 A CB 1.755 20.785 19.000 0.049 0.000 1.265 185 A HN 0.097 nan 8.150 nan 0.000 0.407 186 W N 5.067 126.342 121.300 -0.042 0.000 2.475 186 W HA 0.600 5.229 4.660 -0.051 0.000 0.320 186 W C -1.576 174.828 176.519 -0.191 0.000 1.022 186 W CA -1.784 55.467 57.345 -0.157 0.000 1.240 186 W CB 0.762 30.020 29.460 -0.337 0.000 1.328 186 W HN 0.438 nan 8.180 nan 0.000 0.439 187 I N 6.898 127.534 120.570 0.110 0.000 2.421 187 I HA 0.158 4.307 4.170 -0.035 0.000 0.291 187 I C 0.740 176.598 176.117 -0.432 0.000 1.089 187 I CA 0.470 61.691 61.300 -0.131 0.000 1.354 187 I CB -0.265 37.758 38.000 0.038 0.000 1.413 187 I HN 0.510 nan 8.210 nan 0.000 0.513 188 T N 5.510 119.591 114.554 -0.788 0.000 2.572 188 T HA 0.594 4.924 4.350 -0.035 0.000 0.274 188 T C -1.714 172.458 174.700 -0.881 0.000 0.949 188 T CA -0.454 61.029 62.100 -1.029 0.000 1.126 188 T CB 0.759 68.571 68.868 -1.761 0.000 1.478 188 T HN 0.405 nan 8.240 nan 0.000 0.492 189 W N 0.541 121.731 121.300 -0.184 0.000 2.706 189 W HA 0.556 5.199 4.660 -0.029 0.000 0.346 189 W C 1.040 177.498 176.519 -0.102 0.000 1.071 189 W CA -0.820 56.485 57.345 -0.066 0.000 1.206 189 W CB 0.871 30.373 29.460 0.071 0.000 1.413 189 W HN 0.532 nan 8.180 nan 0.000 0.542 190 I N 2.256 122.891 120.570 0.109 0.000 2.335 190 I HA -0.318 3.831 4.170 -0.035 0.000 0.251 190 I C 2.153 178.250 176.117 -0.033 0.000 1.129 190 I CA 2.135 63.425 61.300 -0.016 0.000 1.402 190 I CB -0.555 37.415 38.000 -0.051 0.000 1.069 190 I HN 0.547 nan 8.210 nan 0.000 0.424 191 D N -1.113 119.227 120.400 -0.101 0.000 2.178 191 D HA -0.291 4.329 4.640 -0.035 0.000 0.201 191 D C 2.001 178.308 176.300 0.012 0.000 0.980 191 D CA 1.218 55.148 54.000 -0.116 0.000 0.842 191 D CB -1.026 39.582 40.800 -0.320 0.000 0.948 191 D HN 0.534 nan 8.370 nan 0.000 0.472 192 W N 1.426 122.738 121.300 0.019 0.000 2.363 192 W HA -0.103 4.538 4.660 -0.033 0.000 0.296 192 W C 3.163 179.667 176.519 -0.024 0.000 1.212 192 W CA 1.515 58.874 57.345 0.024 0.000 1.260 192 W CB -0.369 29.046 29.460 -0.074 0.000 1.131 192 W HN -0.025 nan 8.180 nan 0.000 0.530 193 S N 0.046 115.819 115.700 0.123 0.000 2.357 193 S HA -0.148 4.301 4.470 -0.035 0.000 0.221 193 S C 2.040 176.670 174.600 0.050 0.000 1.031 193 S CA 1.151 59.379 58.200 0.046 0.000 0.982 193 S CB -0.274 62.908 63.200 -0.030 0.000 0.853 193 S HN 0.020 nan 8.310 nan 0.000 0.458 194 K N 1.190 121.608 120.400 0.030 0.000 2.103 194 K HA 0.032 4.332 4.320 -0.035 0.000 0.207 194 K C 2.310 178.939 176.600 0.048 0.000 1.048 194 K CA 1.272 57.561 56.287 0.004 0.000 0.930 194 K CB -0.741 31.743 32.500 -0.026 0.000 0.716 194 K HN 0.330 nan 8.250 nan 0.000 0.444 195 S N 1.128 116.904 115.700 0.126 0.000 2.453 195 S HA -0.011 4.438 4.470 -0.035 0.000 0.231 195 S C 0.634 175.295 174.600 0.102 0.000 1.005 195 S CA 0.591 58.875 58.200 0.141 0.000 0.949 195 S CB 0.026 63.211 63.200 -0.026 0.000 0.774 195 S HN 0.294 nan 8.310 nan 0.000 0.510 196 N N 1.008 119.781 118.700 0.121 0.000 2.733 196 N HA 0.184 4.903 4.740 -0.035 0.000 0.271 196 N C -2.535 173.045 175.510 0.117 0.000 1.720 196 N CA -0.957 52.181 53.050 0.146 0.000 0.803 196 N CB 1.420 40.051 38.487 0.240 0.000 1.208 196 N HN 0.166 nan 8.380 nan 0.000 0.498 197 P HA -0.163 nan 4.420 nan 0.000 0.219 197 P C 0.865 178.210 177.300 0.074 0.000 1.146 197 P CA 1.349 64.482 63.100 0.055 0.000 0.808 197 P CB 0.284 32.000 31.700 0.027 0.000 0.779 198 D N -0.786 119.669 120.400 0.092 0.000 2.312 198 D HA -0.075 4.544 4.640 -0.035 0.000 0.211 198 D C 0.656 177.039 176.300 0.138 0.000 0.964 198 D CA 0.491 54.552 54.000 0.101 0.000 0.877 198 D CB -0.299 40.559 40.800 0.098 0.000 0.924 198 D HN 0.132 nan 8.370 nan 0.000 0.515 199 I N 1.689 122.362 120.570 0.172 0.000 2.297 199 I HA 0.385 4.534 4.170 -0.035 0.000 0.291 199 I C 1.599 177.862 176.117 0.244 0.000 1.033 199 I CA 0.226 61.674 61.300 0.247 0.000 1.253 199 I CB 0.114 38.295 38.000 0.301 0.000 1.396 199 I HN 0.197 nan 8.210 nan 0.000 0.476 200 G N 6.111 115.107 108.800 0.325 0.000 2.645 200 G HA2 -0.194 3.745 3.960 -0.035 0.000 0.246 200 G HA3 -0.194 3.745 3.960 -0.035 0.000 0.246 200 G C -0.267 174.733 174.900 0.167 0.000 1.322 200 G CA -0.568 44.735 45.100 0.339 0.000 0.898 200 G HN 0.586 nan 8.290 nan 0.000 0.573 201 T N 0.727 115.363 114.554 0.135 0.000 2.949 201 T HA 0.708 5.037 4.350 -0.035 0.000 0.300 201 T C 0.409 175.125 174.700 0.025 0.000 0.988 201 T CA 0.599 62.741 62.100 0.069 0.000 0.993 201 T CB 1.462 70.371 68.868 0.069 0.000 0.984 201 T HN 1.814 nan 8.240 nan 0.000 0.442 202 A N 3.148 125.964 122.820 -0.007 0.000 2.450 202 A HA 0.632 4.931 4.320 -0.035 0.000 0.255 202 A C -0.067 177.502 177.584 -0.025 0.000 1.096 202 A CA -0.300 51.712 52.037 -0.041 0.000 0.778 202 A CB 0.201 19.171 19.000 -0.050 0.000 1.031 202 A HN 0.683 nan 8.150 nan 0.000 0.494 203 V N 2.497 122.390 119.914 -0.036 0.000 2.444 203 V HA 0.555 4.654 4.120 -0.035 0.000 0.294 203 V C 0.686 176.761 176.094 -0.031 0.000 1.022 203 V CA -0.424 61.864 62.300 -0.020 0.000 0.850 203 V CB 1.297 33.117 31.823 -0.006 0.000 0.992 203 V HN 1.204 nan 8.190 nan 0.000 0.426 204 A N 5.952 128.760 122.820 -0.019 0.000 2.462 204 A HA 0.611 4.911 4.320 -0.035 0.000 0.243 204 A C -0.139 177.434 177.584 -0.019 0.000 1.076 204 A CA -0.034 51.992 52.037 -0.019 0.000 0.773 204 A CB 0.037 19.036 19.000 -0.001 0.000 1.010 204 A HN 0.772 nan 8.150 nan 0.000 0.493 205 I N 1.266 121.815 120.570 -0.034 0.000 2.472 205 I HA 0.135 4.284 4.170 -0.035 0.000 0.290 205 I C 0.203 176.310 176.117 -0.017 0.000 1.016 205 I CA -0.449 60.831 61.300 -0.032 0.000 1.348 205 I CB 1.086 39.046 38.000 -0.067 0.000 1.417 205 I HN 0.699 nan 8.210 nan 0.000 0.521 206 E N 5.044 125.242 120.200 -0.004 0.000 2.765 206 E HA -0.111 4.218 4.350 -0.035 0.000 0.256 206 E C 0.672 177.278 176.600 0.010 0.000 0.935 206 E CA 0.460 56.864 56.400 0.007 0.000 0.954 206 E CB 0.201 29.907 29.700 0.010 0.000 0.908 206 E HN 0.372 nan 8.360 nan 0.000 0.500 207 K N 2.375 122.795 120.400 0.033 0.000 2.160 207 K HA -0.189 4.110 4.320 -0.035 0.000 0.206 207 K C 1.058 177.695 176.600 0.061 0.000 1.047 207 K CA 1.589 57.914 56.287 0.063 0.000 0.930 207 K CB -0.015 32.532 32.500 0.078 0.000 0.720 207 K HN 0.592 nan 8.250 nan 0.000 0.450 208 D N 0.124 120.546 120.400 0.037 0.000 2.349 208 D HA -0.084 4.535 4.640 -0.035 0.000 0.224 208 D C 1.392 177.701 176.300 0.015 0.000 1.029 208 D CA 0.571 54.590 54.000 0.031 0.000 0.879 208 D CB 0.007 40.820 40.800 0.022 0.000 0.906 208 D HN 0.231 nan 8.370 nan 0.000 0.528 209 L N -0.393 120.831 121.223 0.001 0.000 2.653 209 L HA 0.219 4.538 4.340 -0.035 0.000 0.230 209 L C 0.997 177.838 176.870 -0.049 0.000 1.055 209 L CA -0.195 54.629 54.840 -0.025 0.000 0.880 209 L CB 0.584 42.622 42.059 -0.034 0.000 1.195 209 L HN -0.098 nan 8.230 nan 0.000 0.492 210 V N 2.387 122.260 119.914 -0.068 0.000 2.872 210 V HA 0.080 4.179 4.120 -0.035 0.000 0.307 210 V C 0.038 176.013 176.094 -0.198 0.000 1.072 210 V CA -0.277 61.923 62.300 -0.166 0.000 1.148 210 V CB 1.479 33.150 31.823 -0.254 0.000 0.954 210 V HN 0.061 nan 8.190 nan 0.000 0.490 211 V N 5.048 124.839 119.914 -0.204 0.000 2.769 211 V HA 0.662 4.761 4.120 -0.035 0.000 0.312 211 V C -1.178 174.826 176.094 -0.149 0.000 1.058 211 V CA -0.905 61.344 62.300 -0.084 0.000 0.952 211 V CB 1.626 33.489 31.823 0.066 0.000 1.019 211 V HN 0.717 nan 8.190 nan 0.000 0.445 212 Y N 2.026 122.432 120.300 0.177 0.000 2.341 212 Y HA 0.776 5.307 4.550 -0.032 0.000 0.338 212 Y C 0.480 176.471 175.900 0.152 0.000 0.965 212 Y CA -0.675 57.549 58.100 0.207 0.000 1.108 212 Y CB 1.829 40.326 38.460 0.061 0.000 1.180 212 Y HN 0.600 nan 8.280 nan 0.000 0.458 213 R N 0.514 121.130 120.500 0.194 0.000 2.873 213 R HA 0.694 5.013 4.340 -0.035 0.000 0.264 213 R C -0.526 175.825 176.300 0.084 0.000 1.026 213 R CA -1.007 55.108 56.100 0.025 0.000 1.002 213 R CB 1.982 32.174 30.300 -0.181 0.000 1.174 213 R HN 0.742 nan 8.270 nan 0.000 0.488 214 T N -1.602 113.033 114.554 0.136 0.000 2.945 214 T HA 0.461 4.791 4.350 -0.035 0.000 0.286 214 T C -0.465 174.428 174.700 0.322 0.000 1.025 214 T CA -0.654 61.611 62.100 0.275 0.000 1.039 214 T CB 1.072 70.049 68.868 0.180 0.000 1.068 214 T HN 0.395 nan 8.240 nan 0.000 0.497 215 F N 2.981 123.062 119.950 0.219 0.000 2.394 215 F HA 0.611 5.117 4.527 -0.035 0.000 0.340 215 F C -0.271 175.517 175.800 -0.021 0.000 1.105 215 F CA -0.570 57.417 58.000 -0.023 0.000 1.124 215 F CB 0.896 39.587 39.000 -0.515 0.000 1.145 215 F HN 0.949 nan 8.300 nan 0.000 0.505 216 N N 3.587 121.756 118.700 -0.886 0.000 2.647 216 N HA 0.670 5.389 4.740 -0.035 0.000 0.266 216 N C -1.733 173.351 175.510 -0.710 0.000 1.373 216 N CA -0.678 52.005 53.050 -0.611 0.000 0.807 216 N CB 1.967 40.305 38.487 -0.247 0.000 1.513 216 N HN 0.510 nan 8.380 nan 0.000 0.505 217 V N -2.957 116.757 119.914 -0.333 0.000 3.049 217 V HA 0.754 4.854 4.120 -0.035 0.000 0.309 217 V C -0.881 175.182 176.094 -0.052 0.000 1.148 217 V CA -0.855 61.352 62.300 -0.155 0.000 0.990 217 V CB 1.706 33.504 31.823 -0.041 0.000 1.039 217 V HN 0.917 nan 8.190 nan 0.000 0.430 218 I N 2.382 122.960 120.570 0.014 0.000 2.571 218 I HA 0.842 4.991 4.170 -0.035 0.000 0.289 218 I C 0.048 176.290 176.117 0.209 0.000 1.115 218 I CA -0.640 60.714 61.300 0.090 0.000 1.045 218 I CB 1.718 39.774 38.000 0.093 0.000 1.238 218 I HN 1.191 nan 8.210 nan 0.000 0.424 219 A N 7.037 129.954 122.820 0.162 0.000 2.316 219 A HA 0.466 4.765 4.320 -0.035 0.000 0.284 219 A C -0.265 177.330 177.584 0.019 0.000 1.115 219 A CA -0.603 51.515 52.037 0.135 0.000 0.812 219 A CB 0.564 19.603 19.000 0.064 0.000 1.064 219 A HN 0.786 nan 8.150 nan 0.000 0.489 220 K N 2.013 122.282 120.400 -0.219 0.000 2.336 220 K HA 0.168 4.467 4.320 -0.035 0.000 0.262 220 K C -0.519 175.846 176.600 -0.392 0.000 0.992 220 K CA -0.330 55.465 56.287 -0.820 0.000 0.927 220 K CB 0.502 32.507 32.500 -0.825 0.000 0.956 220 K HN 0.528 nan 8.250 nan 0.000 0.495 221 E N 0.767 120.735 120.200 -0.387 0.000 2.415 221 E HA 0.026 4.356 4.350 -0.035 0.000 0.263 221 E C 0.821 177.334 176.600 -0.145 0.000 0.995 221 E CA 1.303 57.591 56.400 -0.187 0.000 0.915 221 E CB 0.580 30.197 29.700 -0.139 0.000 0.951 221 E HN 0.928 nan 8.360 nan 0.000 0.449 222 G N 2.103 110.851 108.800 -0.086 0.000 2.176 222 G HA2 -0.280 3.660 3.960 -0.035 0.000 0.252 222 G HA3 -0.280 3.660 3.960 -0.035 0.000 0.252 222 G C 0.495 175.363 174.900 -0.053 0.000 1.024 222 G CA 0.161 45.225 45.100 -0.059 0.000 0.755 222 G HN 0.793 nan 8.290 nan 0.000 0.507 223 A N 0.231 123.017 122.820 -0.057 0.000 2.531 223 A HA 0.591 4.890 4.320 -0.035 0.000 0.236 223 A C 1.297 178.877 177.584 -0.005 0.000 1.062 223 A CA 1.027 53.044 52.037 -0.032 0.000 0.760 223 A CB 0.170 19.160 19.000 -0.017 0.000 0.995 223 A HN 2.133 nan 8.150 nan 0.000 0.501 224 S N 2.031 117.735 115.700 0.007 0.000 2.596 224 S HA 0.167 4.616 4.470 -0.035 0.000 0.260 224 S C 1.193 175.812 174.600 0.032 0.000 1.336 224 S CA -0.039 58.171 58.200 0.017 0.000 0.993 224 S CB 0.790 64.002 63.200 0.020 0.000 0.923 224 S HN 0.702 nan 8.310 nan 0.000 0.567 225 K N 0.674 121.094 120.400 0.034 0.000 2.057 225 K HA -0.123 4.176 4.320 -0.035 0.000 0.207 225 K C 1.892 178.535 176.600 0.071 0.000 1.049 225 K CA 1.742 58.057 56.287 0.047 0.000 0.931 225 K CB -0.619 31.905 32.500 0.040 0.000 0.714 225 K HN 0.739 nan 8.250 nan 0.000 0.440 226 E N -0.395 119.847 120.200 0.071 0.000 2.085 226 E HA -0.129 4.200 4.350 -0.035 0.000 0.194 226 E C 1.951 178.623 176.600 0.120 0.000 0.994 226 E CA 1.794 58.254 56.400 0.100 0.000 0.801 226 E CB -0.326 29.416 29.700 0.071 0.000 0.743 226 E HN 0.259 nan 8.360 nan 0.000 0.453 227 T N 0.607 115.215 114.554 0.089 0.000 2.737 227 T HA -0.153 4.176 4.350 -0.035 0.000 0.265 227 T C 1.753 176.528 174.700 0.125 0.000 1.038 227 T CA 1.283 63.447 62.100 0.106 0.000 1.144 227 T CB -0.203 68.709 68.868 0.074 0.000 0.866 227 T HN 0.207 nan 8.240 nan 0.000 0.434 228 Q N 0.599 120.453 119.800 0.090 0.000 2.124 228 Q HA -0.146 4.173 4.340 -0.035 0.000 0.202 228 Q C 2.081 178.136 176.000 0.091 0.000 0.977 228 Q CA 1.321 57.169 55.803 0.076 0.000 0.850 228 Q CB -0.191 28.580 28.738 0.055 0.000 0.901 228 Q HN 0.437 nan 8.270 nan 0.000 0.429 229 D N 0.072 120.547 120.400 0.124 0.000 2.117 229 D HA -0.142 4.477 4.640 -0.035 0.000 0.197 229 D C 1.456 177.847 176.300 0.151 0.000 0.987 229 D CA 0.819 54.918 54.000 0.164 0.000 0.829 229 D CB -0.225 40.708 40.800 0.223 0.000 0.961 229 D HN 0.128 nan 8.370 nan 0.000 0.460 230 F N 1.251 121.149 119.950 -0.086 0.000 2.146 230 F HA -0.121 4.385 4.527 -0.035 0.000 0.298 230 F C 2.064 177.798 175.800 -0.112 0.000 1.096 230 F CA 0.695 58.490 58.000 -0.341 0.000 1.275 230 F CB -0.119 38.654 39.000 -0.378 0.000 1.008 230 F HN -0.158 nan 8.300 nan 0.000 0.480 231 I N 0.842 121.387 120.570 -0.042 0.000 2.151 231 I HA -0.345 3.804 4.170 -0.035 0.000 0.243 231 I C 2.727 178.780 176.117 -0.105 0.000 1.080 231 I CA 1.632 62.884 61.300 -0.080 0.000 1.339 231 I CB -2.026 35.986 38.000 0.021 0.000 1.039 231 I HN 0.237 nan 8.210 nan 0.000 0.409 232 A N -0.183 122.616 122.820 -0.036 0.000 1.908 232 A HA -0.292 4.007 4.320 -0.035 0.000 0.218 232 A C 2.339 179.913 177.584 -0.018 0.000 1.181 232 A CA 1.547 53.580 52.037 -0.007 0.000 0.627 232 A CB -1.207 17.823 19.000 0.050 0.000 0.818 232 A HN 0.483 nan 8.150 nan 0.000 0.445 233 Y N 0.560 120.748 120.300 -0.186 0.000 2.333 233 Y HA -0.101 4.428 4.550 -0.035 0.000 0.290 233 Y C 1.787 177.549 175.900 -0.230 0.000 1.144 233 Y CA 1.337 59.325 58.100 -0.186 0.000 1.228 233 Y CB -0.253 38.041 38.460 -0.275 0.000 0.985 233 Y HN 0.240 nan 8.280 nan 0.000 0.542 234 L N -1.034 120.003 121.223 -0.310 0.000 2.456 234 L HA -0.158 4.161 4.340 -0.035 0.000 0.224 234 L C 1.576 178.422 176.870 -0.041 0.000 1.148 234 L CA 1.227 55.958 54.840 -0.182 0.000 0.825 234 L CB -0.359 41.636 42.059 -0.106 0.000 0.937 234 L HN 0.080 nan 8.230 nan 0.000 0.450 235 S N -1.209 114.426 115.700 -0.108 0.000 2.593 235 S HA 0.088 4.537 4.470 -0.035 0.000 0.236 235 S C 0.757 175.300 174.600 -0.094 0.000 0.991 235 S CA -0.320 57.831 58.200 -0.082 0.000 0.963 235 S CB 0.302 63.443 63.200 -0.099 0.000 0.865 235 S HN 0.456 nan 8.310 nan 0.000 0.488 236 S N 1.016 116.602 115.700 -0.191 0.000 2.632 236 S HA 0.420 4.870 4.470 -0.035 0.000 0.267 236 S C 1.011 175.517 174.600 -0.156 0.000 1.276 236 S CA -0.545 57.538 58.200 -0.195 0.000 0.998 236 S CB 1.084 64.075 63.200 -0.349 0.000 0.953 236 S HN 0.114 nan 8.310 nan 0.000 0.547 237 K N 1.231 121.576 120.400 -0.092 0.000 2.063 237 K HA -0.161 4.138 4.320 -0.035 0.000 0.208 237 K C 2.082 178.636 176.600 -0.076 0.000 1.048 237 K CA 2.077 58.333 56.287 -0.052 0.000 0.928 237 K CB -0.396 32.092 32.500 -0.019 0.000 0.713 237 K HN 0.777 nan 8.250 nan 0.000 0.442 238 E N 0.196 120.324 120.200 -0.120 0.000 2.110 238 E HA -0.185 4.144 4.350 -0.035 0.000 0.193 238 E C 1.994 178.490 176.600 -0.174 0.000 0.988 238 E CA 1.327 57.663 56.400 -0.106 0.000 0.804 238 E CB -0.531 29.157 29.700 -0.021 0.000 0.745 238 E HN 0.375 nan 8.360 nan 0.000 0.458 239 A N 2.217 124.843 122.820 -0.322 0.000 1.873 239 A HA -0.161 4.138 4.320 -0.035 0.000 0.215 239 A C 2.199 179.769 177.584 -0.024 0.000 1.186 239 A CA 1.618 53.503 52.037 -0.253 0.000 0.616 239 A CB -0.404 18.404 19.000 -0.320 0.000 0.823 239 A HN 0.157 nan 8.150 nan 0.000 0.442 240 K N -0.593 119.830 120.400 0.039 0.000 2.074 240 K HA -0.234 4.065 4.320 -0.035 0.000 0.209 240 K C 2.092 178.710 176.600 0.029 0.000 1.048 240 K CA 1.723 58.078 56.287 0.113 0.000 0.926 240 K CB -0.117 32.444 32.500 0.102 0.000 0.713 240 K HN 0.470 nan 8.250 nan 0.000 0.444 241 E N 1.275 121.463 120.200 -0.019 0.000 2.106 241 E HA -0.100 4.229 4.350 -0.035 0.000 0.192 241 E C 1.702 178.264 176.600 -0.062 0.000 0.984 241 E CA 1.081 57.461 56.400 -0.035 0.000 0.806 241 E CB -0.104 29.574 29.700 -0.037 0.000 0.750 241 E HN 0.273 nan 8.360 nan 0.000 0.458 242 I N -0.394 120.112 120.570 -0.106 0.000 2.202 242 I HA -0.215 3.934 4.170 -0.035 0.000 0.242 242 I C 1.804 177.846 176.117 -0.126 0.000 1.091 242 I CA 0.755 61.969 61.300 -0.144 0.000 1.368 242 I CB -0.307 37.553 38.000 -0.232 0.000 1.058 242 I HN 0.065 nan 8.210 nan 0.000 0.410 243 F N 1.366 121.163 119.950 -0.255 0.000 2.091 243 F HA -0.283 4.223 4.527 -0.036 0.000 0.299 243 F C 2.594 178.355 175.800 -0.065 0.000 1.103 243 F CA 1.799 59.594 58.000 -0.342 0.000 1.228 243 F CB -0.576 37.834 39.000 -0.985 0.000 0.984 243 F HN -0.040 nan 8.300 nan 0.000 0.477 244 K N 0.707 121.145 120.400 0.063 0.000 2.103 244 K HA -0.223 4.077 4.320 -0.035 0.000 0.207 244 K C 1.971 178.560 176.600 -0.018 0.000 1.048 244 K CA 1.567 57.863 56.287 0.016 0.000 0.930 244 K CB -0.135 32.354 32.500 -0.018 0.000 0.716 244 K HN 0.184 nan 8.250 nan 0.000 0.444 245 K N -0.617 119.741 120.400 -0.070 0.000 2.209 245 K HA -0.164 4.136 4.320 -0.035 0.000 0.204 245 K C 1.312 177.728 176.600 -0.308 0.000 1.048 245 K CA 1.362 57.517 56.287 -0.219 0.000 0.940 245 K CB -0.043 32.254 32.500 -0.338 0.000 0.729 245 K HN 0.278 nan 8.250 nan 0.000 0.451 246 Y N -0.712 119.569 120.300 -0.031 0.000 2.457 246 Y HA 0.146 4.674 4.550 -0.036 0.000 0.263 246 Y C 1.360 177.172 175.900 -0.147 0.000 1.164 246 Y CA 0.339 58.418 58.100 -0.034 0.000 1.274 246 Y CB 1.119 39.621 38.460 0.071 0.000 1.097 246 Y HN 0.222 nan 8.280 nan 0.000 0.523 247 G N -1.541 107.239 108.800 -0.032 0.000 2.179 247 G HA2 -0.253 3.686 3.960 -0.035 0.000 0.220 247 G HA3 -0.253 3.686 3.960 -0.035 0.000 0.220 247 G C -0.302 174.458 174.900 -0.233 0.000 0.990 247 G CA -0.594 44.409 45.100 -0.162 0.000 0.646 247 G HN 0.252 nan 8.290 nan 0.000 0.517 248 W N 1.313 122.562 121.300 -0.084 0.000 2.311 248 W HA 0.769 5.410 4.660 -0.031 0.000 0.310 248 W C 0.944 177.301 176.519 -0.270 0.000 1.274 248 W CA -0.493 56.745 57.345 -0.179 0.000 1.215 248 W CB 0.522 29.841 29.460 -0.234 0.000 1.227 248 W HN 0.132 nan 8.180 nan 0.000 0.523 249 R N 1.358 121.693 120.500 -0.275 0.000 2.919 249 R HA 0.367 4.687 4.340 -0.035 0.000 0.260 249 R C 0.623 176.546 176.300 -0.628 0.000 1.067 249 R CA -0.835 54.947 56.100 -0.530 0.000 1.003 249 R CB 1.886 31.722 30.300 -0.772 0.000 1.192 249 R HN 0.492 nan 8.270 nan 0.000 0.488 250 E N -0.412 119.481 120.200 -0.511 0.000 2.391 250 E HA 0.074 4.404 4.350 -0.035 0.000 0.206 250 E C -0.477 176.139 176.600 0.027 0.000 0.851 250 E CA 0.250 56.480 56.400 -0.283 0.000 1.059 250 E CB 0.722 30.238 29.700 -0.308 0.000 1.065 250 E HN 0.571 nan 8.360 nan 0.000 0.512 251 H N 0.000 119.154 119.070 0.141 0.000 2.539 251 H HA 0.000 4.535 4.556 -0.034 0.000 0.296 251 H CA 0.000 56.170 56.048 0.204 0.000 1.023 251 H CB 0.000 29.814 29.762 0.088 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496