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 1psz_1_A DATA FIRST_RESID 24 DATA SEQUENCE KKDTTSGQKL KVVATNSIIA DITKNIAGDK IDLHSIVPIG QDPHEYEPLP DATA SEQUENCE EDVKKTSEAD LIFYNGINLE TGGNAWFTKL VENAKKTENK DYFAVSDGVD DATA SEQUENCE VIYLEGQNEK GKEDPHAWLN LENGIIFAKN IAKQLSAKDP NNKEFYEKNL DATA SEQUENCE KEYTDKLDKL DKESKDKFNK IPAEKKLIVT SEGAFKYFSK AYGVPSAYIW DATA SEQUENCE EINTEEEGTP EQIKTLVEKL RQTKVPSLFV ESSVDDRPMK TVSQDTNIPI DATA SEQUENCE YAQIFTDSIA EQGKEGDSYY SMMKYNLDKI AEGLAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.617 176.600 0.028 0.000 0.988 24 K CA 0.000 56.305 56.287 0.030 0.000 0.838 24 K CB 0.000 32.522 32.500 0.036 0.000 1.064 25 K N 1.130 121.550 120.400 0.033 0.000 2.270 25 K HA 0.283 4.604 4.320 0.001 0.000 0.255 25 K C -1.723 174.895 176.600 0.030 0.000 0.936 25 K CA -0.610 55.696 56.287 0.031 0.000 0.809 25 K CB 1.855 34.376 32.500 0.035 0.000 1.131 25 K HN 0.090 nan 8.250 nan 0.000 0.427 26 D N 2.591 123.003 120.400 0.021 0.000 2.518 26 D HA 0.036 4.676 4.640 0.001 0.000 0.230 26 D C 0.700 177.008 176.300 0.014 0.000 1.138 26 D CA -0.276 53.733 54.000 0.016 0.000 0.964 26 D CB 0.566 41.372 40.800 0.010 0.000 1.011 26 D HN 0.644 nan 8.370 nan 0.000 0.517 27 T N -0.716 113.850 114.554 0.019 0.000 2.881 27 T HA -0.186 4.165 4.350 0.001 0.000 0.270 27 T C 1.650 176.349 174.700 -0.001 0.000 1.068 27 T CA 1.445 63.554 62.100 0.016 0.000 1.131 27 T CB -0.438 68.448 68.868 0.030 0.000 0.871 27 T HN 0.222 nan 8.240 nan 0.000 0.479 28 T N 2.003 116.552 114.554 -0.008 0.000 2.833 28 T HA -0.037 4.313 4.350 0.001 0.000 0.269 28 T C 1.976 176.669 174.700 -0.013 0.000 1.054 28 T CA 1.449 63.538 62.100 -0.019 0.000 1.135 28 T CB -0.421 68.432 68.868 -0.024 0.000 0.869 28 T HN 0.470 nan 8.240 nan 0.000 0.466 29 S N 0.406 116.102 115.700 -0.006 0.000 2.631 29 S HA 0.444 4.915 4.470 0.001 0.000 0.217 29 S C 1.011 175.610 174.600 -0.003 0.000 0.958 29 S CA -0.052 58.145 58.200 -0.005 0.000 0.920 29 S CB 0.249 63.448 63.200 -0.002 0.000 0.776 29 S HN 0.683 nan 8.310 nan 0.000 0.517 30 G N 0.158 108.957 108.800 -0.002 0.000 2.827 30 G HA2 0.385 4.345 3.960 0.001 0.000 0.202 30 G HA3 0.385 4.345 3.960 0.001 0.000 0.202 30 G C -1.555 173.346 174.900 0.001 0.000 1.185 30 G CA -0.562 44.538 45.100 0.000 0.000 0.920 30 G HN 0.011 nan 8.290 nan 0.000 0.550 31 Q N 0.808 120.612 119.800 0.005 0.000 2.317 31 Q HA 0.313 4.654 4.340 0.001 0.000 0.229 31 Q C 0.116 176.125 176.000 0.014 0.000 0.984 31 Q CA -0.252 55.556 55.803 0.008 0.000 0.911 31 Q CB 0.881 29.624 28.738 0.010 0.000 1.217 31 Q HN 0.467 nan 8.270 nan 0.000 0.501 32 K N 0.503 120.913 120.400 0.017 0.000 2.336 32 K HA 0.040 4.361 4.320 0.001 0.000 0.262 32 K C 0.184 176.810 176.600 0.043 0.000 0.992 32 K CA -0.547 55.758 56.287 0.030 0.000 0.927 32 K CB 0.155 32.675 32.500 0.034 0.000 0.956 32 K HN 0.297 nan 8.250 nan 0.000 0.495 33 L N 2.065 123.327 121.223 0.064 0.000 2.490 33 L HA -0.035 4.306 4.340 0.001 0.000 0.274 33 L C -0.142 176.760 176.870 0.054 0.000 1.201 33 L CA 0.876 55.753 54.840 0.062 0.000 0.869 33 L CB 0.070 42.179 42.059 0.084 0.000 1.123 33 L HN 0.395 nan 8.230 nan 0.000 0.484 34 K N 3.617 124.041 120.400 0.040 0.000 2.234 34 K HA 0.553 4.874 4.320 0.001 0.000 0.277 34 K C -1.137 175.486 176.600 0.039 0.000 1.038 34 K CA -0.455 55.856 56.287 0.041 0.000 0.888 34 K CB 1.348 33.866 32.500 0.029 0.000 1.091 34 K HN 0.340 nan 8.250 nan 0.000 0.467 35 V N 3.319 123.269 119.914 0.060 0.000 2.680 35 V HA 0.446 4.567 4.120 0.001 0.000 0.309 35 V C -0.545 175.611 176.094 0.102 0.000 1.052 35 V CA -0.985 61.349 62.300 0.056 0.000 0.908 35 V CB 2.027 33.904 31.823 0.090 0.000 1.001 35 V HN 0.411 nan 8.190 nan 0.000 0.431 36 V N 2.843 122.815 119.914 0.097 0.000 2.656 36 V HA 0.889 5.010 4.120 0.001 0.000 0.307 36 V C 0.059 176.252 176.094 0.166 0.000 1.051 36 V CA -0.423 61.973 62.300 0.161 0.000 0.893 36 V CB 1.907 33.839 31.823 0.181 0.000 0.999 36 V HN 1.064 nan 8.190 nan 0.000 0.426 37 A N 2.276 125.185 122.820 0.149 0.000 2.374 37 A HA 0.675 4.995 4.320 0.001 0.000 0.317 37 A C 0.898 178.535 177.584 0.089 0.000 1.094 37 A CA 0.177 52.297 52.037 0.138 0.000 0.765 37 A CB 1.653 20.706 19.000 0.088 0.000 1.268 37 A HN 0.983 nan 8.150 nan 0.000 0.438 38 T N -1.003 113.594 114.554 0.071 0.000 2.951 38 T HA 0.031 4.382 4.350 0.001 0.000 0.268 38 T C 0.539 175.264 174.700 0.043 0.000 1.073 38 T CA 1.244 63.409 62.100 0.109 0.000 1.134 38 T CB -0.675 68.207 68.868 0.023 0.000 0.884 38 T HN 0.966 nan 8.240 nan 0.000 0.479 39 N N -0.060 118.608 118.700 -0.053 0.000 2.732 39 N HA 0.372 5.113 4.740 0.001 0.000 0.259 39 N C 0.770 176.202 175.510 -0.130 0.000 1.402 39 N CA -0.239 52.746 53.050 -0.109 0.000 0.829 39 N CB 1.180 39.587 38.487 -0.133 0.000 1.495 39 N HN -0.037 nan 8.380 nan 0.000 0.511 40 S N -0.187 115.435 115.700 -0.131 0.000 2.419 40 S HA -0.103 4.368 4.470 0.001 0.000 0.233 40 S C 1.454 175.981 174.600 -0.121 0.000 1.016 40 S CA 0.725 58.857 58.200 -0.112 0.000 0.974 40 S CB -0.858 62.287 63.200 -0.091 0.000 0.786 40 S HN 0.563 nan 8.310 nan 0.000 0.492 41 I N 1.423 121.880 120.570 -0.188 0.000 2.202 41 I HA -0.091 4.080 4.170 0.001 0.000 0.242 41 I C 2.426 178.427 176.117 -0.193 0.000 1.091 41 I CA 1.307 62.477 61.300 -0.217 0.000 1.368 41 I CB -0.381 37.331 38.000 -0.481 0.000 1.058 41 I HN 0.259 nan 8.210 nan 0.000 0.410 42 I N 0.713 121.158 120.570 -0.207 0.000 2.315 42 I HA -0.265 3.906 4.170 0.001 0.000 0.248 42 I C 2.785 178.832 176.117 -0.116 0.000 1.117 42 I CA 1.182 62.386 61.300 -0.160 0.000 1.404 42 I CB -0.502 37.401 38.000 -0.161 0.000 1.071 42 I HN 0.193 nan 8.210 nan 0.000 0.419 43 A N 0.634 123.402 122.820 -0.085 0.000 1.883 43 A HA -0.318 4.002 4.320 0.001 0.000 0.217 43 A C 1.994 179.540 177.584 -0.062 0.000 1.186 43 A CA 2.447 54.452 52.037 -0.053 0.000 0.624 43 A CB -0.798 18.167 19.000 -0.059 0.000 0.822 43 A HN 0.465 nan 8.150 nan 0.000 0.444 44 D N -0.312 120.051 120.400 -0.061 0.000 2.097 44 D HA -0.127 4.513 4.640 0.001 0.000 0.195 44 D C 1.760 178.015 176.300 -0.076 0.000 0.989 44 D CA 1.525 55.499 54.000 -0.042 0.000 0.827 44 D CB -0.219 40.586 40.800 0.008 0.000 0.966 44 D HN 0.483 nan 8.370 nan 0.000 0.456 45 I N 0.147 120.677 120.570 -0.066 0.000 2.163 45 I HA -0.293 3.878 4.170 0.001 0.000 0.243 45 I C 2.315 178.289 176.117 -0.238 0.000 1.085 45 I CA 1.358 62.583 61.300 -0.125 0.000 1.347 45 I CB -0.673 37.294 38.000 -0.055 0.000 1.044 45 I HN 0.108 nan 8.210 nan 0.000 0.408 46 T N 0.856 115.299 114.554 -0.185 0.000 2.684 46 T HA -0.212 4.138 4.350 0.001 0.000 0.267 46 T C 1.872 176.501 174.700 -0.119 0.000 1.036 46 T CA 1.447 63.448 62.100 -0.165 0.000 1.148 46 T CB -0.221 68.603 68.868 -0.074 0.000 0.863 46 T HN 0.345 nan 8.240 nan 0.000 0.436 47 K N 1.062 121.404 120.400 -0.097 0.000 2.063 47 K HA -0.051 4.269 4.320 0.001 0.000 0.208 47 K C 2.296 178.824 176.600 -0.121 0.000 1.048 47 K CA 1.085 57.333 56.287 -0.065 0.000 0.928 47 K CB -0.197 32.273 32.500 -0.051 0.000 0.713 47 K HN 0.311 nan 8.250 nan 0.000 0.442 48 N N 0.776 119.315 118.700 -0.268 0.000 2.289 48 N HA -0.120 4.621 4.740 0.001 0.000 0.184 48 N C 1.616 176.914 175.510 -0.354 0.000 1.016 48 N CA 0.974 53.767 53.050 -0.429 0.000 0.872 48 N CB 0.075 37.949 38.487 -1.021 0.000 0.973 48 N HN 0.145 nan 8.380 nan 0.000 0.433 49 I N 0.401 120.810 120.570 -0.269 0.000 2.494 49 I HA -0.014 4.157 4.170 0.001 0.000 0.250 49 I C 2.179 178.317 176.117 0.034 0.000 1.112 49 I CA 0.613 61.824 61.300 -0.147 0.000 1.438 49 I CB -1.183 36.727 38.000 -0.150 0.000 1.111 49 I HN -0.064 nan 8.210 nan 0.000 0.431 50 A N 0.005 122.895 122.820 0.116 0.000 2.115 50 A HA 0.446 4.766 4.320 0.001 0.000 0.211 50 A C 1.719 179.576 177.584 0.455 0.000 1.169 50 A CA 0.839 53.121 52.037 0.408 0.000 0.787 50 A CB -0.550 18.588 19.000 0.229 0.000 0.858 50 A HN 0.447 nan 8.150 nan 0.000 0.474 51 G N 1.149 110.095 108.800 0.243 0.000 2.614 51 G HA2 -0.422 3.538 3.960 0.001 0.000 0.303 51 G HA3 -0.422 3.538 3.960 0.001 0.000 0.303 51 G C 0.431 175.437 174.900 0.176 0.000 1.270 51 G CA 0.897 46.133 45.100 0.227 0.000 0.988 51 G HN 0.936 nan 8.290 nan 0.000 0.551 52 D N 0.362 120.845 120.400 0.139 0.000 2.324 52 D HA 0.142 4.782 4.640 0.001 0.000 0.235 52 D C 1.738 178.057 176.300 0.032 0.000 1.095 52 D CA 0.738 54.776 54.000 0.063 0.000 0.871 52 D CB 0.135 40.950 40.800 0.025 0.000 0.906 52 D HN 0.284 nan 8.370 nan 0.000 0.522 53 K N 0.310 120.750 120.400 0.066 0.000 2.288 53 K HA 0.157 4.478 4.320 0.001 0.000 0.201 53 K C 1.202 177.864 176.600 0.104 0.000 1.048 53 K CA 0.325 56.633 56.287 0.035 0.000 0.956 53 K CB 0.016 32.572 32.500 0.094 0.000 0.746 53 K HN 0.586 nan 8.250 nan 0.000 0.461 54 I N -2.849 117.798 120.570 0.129 0.000 3.108 54 I HA 0.413 4.584 4.170 0.001 0.000 0.312 54 I C -1.063 175.103 176.117 0.082 0.000 1.095 54 I CA -1.029 60.338 61.300 0.112 0.000 1.000 54 I CB 2.168 40.248 38.000 0.133 0.000 1.229 54 I HN -0.332 nan 8.210 nan 0.000 0.454 55 D N 3.742 124.186 120.400 0.073 0.000 2.329 55 D HA 0.511 5.152 4.640 0.001 0.000 0.232 55 D C -1.098 175.253 176.300 0.086 0.000 1.088 55 D CA 0.072 54.112 54.000 0.068 0.000 0.835 55 D CB 2.153 42.986 40.800 0.055 0.000 1.078 55 D HN 0.368 nan 8.370 nan 0.000 0.495 56 L N 3.377 124.655 121.223 0.093 0.000 2.362 56 L HA 0.432 4.773 4.340 0.001 0.000 0.275 56 L C -1.322 175.630 176.870 0.137 0.000 0.998 56 L CA -0.601 54.302 54.840 0.106 0.000 0.820 56 L CB 1.778 43.885 42.059 0.079 0.000 1.270 56 L HN 0.346 nan 8.230 nan 0.000 0.415 57 H N 2.282 121.382 119.070 0.050 0.000 2.529 57 H HA 0.673 5.230 4.556 0.001 0.000 0.348 57 H C -1.341 174.019 175.328 0.052 0.000 1.079 57 H CA -0.245 55.831 56.048 0.046 0.000 1.198 57 H CB 1.697 31.487 29.762 0.048 0.000 1.521 57 H HN 0.636 nan 8.280 nan 0.000 0.514 58 S N 4.803 120.181 115.700 -0.538 0.000 2.454 58 S HA 0.350 4.821 4.470 0.001 0.000 0.306 58 S C 0.930 175.226 174.600 -0.506 0.000 1.100 58 S CA -0.675 57.315 58.200 -0.350 0.000 1.087 58 S CB 0.431 63.508 63.200 -0.206 0.000 1.019 58 S HN 0.714 nan 8.310 nan 0.000 0.480 59 I N 3.873 124.314 120.570 -0.216 0.000 2.185 59 I HA 0.042 4.212 4.170 0.001 0.000 0.235 59 I C 0.328 176.257 176.117 -0.314 0.000 1.069 59 I CA 0.448 61.685 61.300 -0.104 0.000 1.354 59 I CB -0.139 37.957 38.000 0.160 0.000 1.093 59 I HN 0.371 nan 8.210 nan 0.000 0.411 60 V N 3.477 123.140 119.914 -0.418 0.000 2.479 60 V HA 0.081 4.202 4.120 0.001 0.000 0.281 60 V C -2.089 173.788 176.094 -0.362 0.000 1.031 60 V CA -1.151 60.725 62.300 -0.706 0.000 1.038 60 V CB -0.141 31.378 31.823 -0.508 0.000 0.981 60 V HN 0.113 nan 8.190 nan 0.000 0.478 61 P HA 0.147 nan 4.420 nan 0.000 0.269 61 P C 0.048 177.304 177.300 -0.073 0.000 1.215 61 P CA -0.284 62.747 63.100 -0.115 0.000 0.780 61 P CB 0.439 32.122 31.700 -0.028 0.000 0.898 62 I N 1.563 122.109 120.570 -0.041 0.000 2.752 62 I HA 0.045 4.215 4.170 0.001 0.000 0.289 62 I C 1.678 177.815 176.117 0.033 0.000 1.197 62 I CA 1.795 63.091 61.300 -0.007 0.000 1.432 62 I CB -0.640 37.354 38.000 -0.009 0.000 1.359 62 I HN 0.760 nan 8.210 nan 0.000 0.571 63 G N 3.924 112.766 108.800 0.070 0.000 2.176 63 G HA2 -0.224 3.736 3.960 0.001 0.000 0.253 63 G HA3 -0.224 3.736 3.960 0.001 0.000 0.253 63 G C 0.167 175.125 174.900 0.097 0.000 0.979 63 G CA -0.342 44.818 45.100 0.100 0.000 0.641 63 G HN 0.587 nan 8.290 nan 0.000 0.530 64 Q N 0.232 120.076 119.800 0.072 0.000 2.257 64 Q HA 0.487 4.827 4.340 0.001 0.000 0.262 64 Q C -0.747 175.318 176.000 0.109 0.000 0.997 64 Q CA -0.788 55.066 55.803 0.085 0.000 0.873 64 Q CB 1.584 30.362 28.738 0.067 0.000 1.312 64 Q HN 0.274 nan 8.270 nan 0.000 0.450 65 D N 2.052 122.546 120.400 0.158 0.000 2.417 65 D HA 0.026 4.666 4.640 0.001 0.000 0.250 65 D C -1.668 174.755 176.300 0.205 0.000 1.166 65 D CA -1.437 52.702 54.000 0.231 0.000 0.881 65 D CB 0.941 41.887 40.800 0.244 0.000 1.164 65 D HN 0.188 nan 8.370 nan 0.000 0.467 66 P HA -0.037 nan 4.420 nan 0.000 0.245 66 P C 0.811 178.374 177.300 0.438 0.000 1.203 66 P CA 0.546 63.784 63.100 0.230 0.000 0.792 66 P CB 0.246 32.024 31.700 0.131 0.000 0.997 67 H N 1.031 120.320 119.070 0.365 0.000 2.321 67 H HA 0.064 4.620 4.556 0.001 0.000 0.300 67 H C 0.269 175.891 175.328 0.490 0.000 1.087 67 H CA 1.058 57.342 56.048 0.394 0.000 1.319 67 H CB 0.242 30.177 29.762 0.288 0.000 1.379 67 H HN 0.309 nan 8.280 nan 0.000 0.501 68 E N 0.188 120.643 120.200 0.426 0.000 2.182 68 E HA 0.245 4.595 4.350 0.001 0.000 0.258 68 E C -1.544 175.021 176.600 -0.059 0.000 0.879 68 E CA -0.383 56.152 56.400 0.225 0.000 0.754 68 E CB 2.022 31.818 29.700 0.160 0.000 1.162 68 E HN 0.173 nan 8.360 nan 0.000 0.419 69 Y N 1.262 121.079 120.300 -0.805 0.000 2.524 69 Y HA 0.324 4.874 4.550 0.001 0.000 0.347 69 Y C -1.210 174.235 175.900 -0.758 0.000 1.005 69 Y CA -1.152 56.414 58.100 -0.891 0.000 1.025 69 Y CB 2.095 39.788 38.460 -1.278 0.000 1.275 69 Y HN 0.372 nan 8.280 nan 0.000 0.460 70 E N 6.151 125.646 120.200 -1.175 0.000 2.101 70 E HA 0.457 4.808 4.350 0.001 0.000 0.260 70 E C -2.794 173.383 176.600 -0.706 0.000 0.897 70 E CA -2.597 53.393 56.400 -0.683 0.000 0.744 70 E CB 0.978 30.401 29.700 -0.460 0.000 1.140 70 E HN 0.288 nan 8.360 nan 0.000 0.419 71 P HA 0.010 nan 4.420 nan 0.000 0.266 71 P C -0.718 176.562 177.300 -0.033 0.000 1.195 71 P CA 0.282 63.384 63.100 0.003 0.000 0.768 71 P CB 0.491 32.291 31.700 0.168 0.000 0.838 72 L N 5.573 126.822 121.223 0.043 0.000 2.431 72 L HA 0.344 4.684 4.340 0.001 0.000 0.260 72 L C -1.215 175.674 176.870 0.031 0.000 1.098 72 L CA -2.090 52.762 54.840 0.019 0.000 0.800 72 L CB 0.339 42.431 42.059 0.055 0.000 1.210 72 L HN 0.243 nan 8.230 nan 0.000 0.465 73 P HA -0.239 nan 4.420 nan 0.000 0.216 73 P C 1.294 178.591 177.300 -0.005 0.000 1.157 73 P CA 1.309 64.409 63.100 0.001 0.000 0.880 73 P CB 0.228 31.925 31.700 -0.005 0.000 0.791 74 E N -0.636 119.563 120.200 -0.001 0.000 2.110 74 E HA -0.211 4.140 4.350 0.001 0.000 0.193 74 E C 1.423 177.963 176.600 -0.101 0.000 0.988 74 E CA 1.250 57.619 56.400 -0.053 0.000 0.804 74 E CB -0.379 29.305 29.700 -0.026 0.000 0.745 74 E HN 0.177 nan 8.360 nan 0.000 0.458 75 D N 0.054 120.477 120.400 0.039 0.000 2.117 75 D HA -0.141 4.500 4.640 0.001 0.000 0.197 75 D C 2.084 178.417 176.300 0.055 0.000 0.987 75 D CA 1.124 55.198 54.000 0.123 0.000 0.829 75 D CB -0.173 40.781 40.800 0.258 0.000 0.961 75 D HN 0.145 nan 8.370 nan 0.000 0.460 76 V N 1.381 121.316 119.914 0.035 0.000 2.295 76 V HA -0.237 3.884 4.120 0.001 0.000 0.246 76 V C 2.512 178.593 176.094 -0.021 0.000 1.049 76 V CA 1.646 63.952 62.300 0.009 0.000 1.024 76 V CB -0.486 31.339 31.823 0.003 0.000 0.648 76 V HN 0.181 nan 8.190 nan 0.000 0.447 77 K N 0.124 120.499 120.400 -0.041 0.000 2.002 77 K HA -0.230 4.091 4.320 0.001 0.000 0.209 77 K C 2.313 178.872 176.600 -0.068 0.000 1.048 77 K CA 1.491 57.745 56.287 -0.054 0.000 0.930 77 K CB -0.129 32.334 32.500 -0.062 0.000 0.714 77 K HN 0.235 nan 8.250 nan 0.000 0.438 78 K N 0.285 120.611 120.400 -0.123 0.000 2.057 78 K HA -0.090 4.231 4.320 0.001 0.000 0.207 78 K C 2.210 178.792 176.600 -0.029 0.000 1.049 78 K CA 1.813 58.026 56.287 -0.123 0.000 0.931 78 K CB -0.665 31.644 32.500 -0.319 0.000 0.714 78 K HN 0.296 nan 8.250 nan 0.000 0.440 79 T N 1.069 115.624 114.554 0.000 0.000 2.746 79 T HA -0.134 4.217 4.350 0.001 0.000 0.267 79 T C 2.058 176.752 174.700 -0.010 0.000 1.039 79 T CA 1.808 63.920 62.100 0.020 0.000 1.142 79 T CB -0.270 68.612 68.868 0.024 0.000 0.866 79 T HN 0.312 nan 8.240 nan 0.000 0.444 80 S N 1.074 116.760 115.700 -0.023 0.000 2.383 80 S HA -0.117 4.354 4.470 0.001 0.000 0.227 80 S C 1.832 176.421 174.600 -0.018 0.000 1.026 80 S CA 1.149 59.334 58.200 -0.026 0.000 0.981 80 S CB -0.273 62.909 63.200 -0.029 0.000 0.818 80 S HN 0.600 nan 8.310 nan 0.000 0.472 81 E N 0.954 121.144 120.200 -0.017 0.000 2.478 81 E HA 0.298 4.648 4.350 0.001 0.000 0.194 81 E C 0.675 177.274 176.600 -0.001 0.000 1.045 81 E CA 0.139 56.532 56.400 -0.011 0.000 0.868 81 E CB 0.087 29.777 29.700 -0.016 0.000 0.885 81 E HN 0.597 nan 8.360 nan 0.000 0.505 82 A N 1.538 124.360 122.820 0.004 0.000 2.483 82 A HA -0.033 4.288 4.320 0.001 0.000 0.238 82 A C 0.560 178.150 177.584 0.011 0.000 1.070 82 A CA -0.055 51.990 52.037 0.014 0.000 0.770 82 A CB 0.336 19.350 19.000 0.024 0.000 1.008 82 A HN 0.026 nan 8.150 nan 0.000 0.497 83 D N -0.321 120.085 120.400 0.010 0.000 2.301 83 D HA 0.132 4.773 4.640 0.001 0.000 0.206 83 D C -0.247 176.057 176.300 0.007 0.000 0.979 83 D CA 0.902 54.909 54.000 0.012 0.000 0.874 83 D CB 0.296 41.106 40.800 0.017 0.000 0.968 83 D HN 0.301 nan 8.370 nan 0.000 0.510 84 L N 0.730 121.934 121.223 -0.031 0.000 2.493 84 L HA 0.425 4.766 4.340 0.001 0.000 0.265 84 L C -1.795 174.964 176.870 -0.184 0.000 0.954 84 L CA -0.564 54.207 54.840 -0.115 0.000 0.844 84 L CB 2.233 44.163 42.059 -0.216 0.000 1.302 84 L HN -0.242 nan 8.230 nan 0.000 0.405 85 I N 5.005 125.485 120.570 -0.151 0.000 2.447 85 I HA 0.430 4.601 4.170 0.001 0.000 0.287 85 I C -1.196 174.898 176.117 -0.039 0.000 1.023 85 I CA -0.235 61.047 61.300 -0.030 0.000 1.083 85 I CB 1.511 39.605 38.000 0.158 0.000 1.245 85 I HN 0.352 nan 8.210 nan 0.000 0.434 86 F N 6.824 126.899 119.950 0.207 0.000 2.436 86 F HA 0.551 5.078 4.527 0.001 0.000 0.340 86 F C -0.108 175.722 175.800 0.051 0.000 1.113 86 F CA -0.744 57.337 58.000 0.134 0.000 1.022 86 F CB 1.148 40.149 39.000 0.003 0.000 1.128 86 F HN 0.326 nan 8.300 nan 0.000 0.466 87 Y N 0.268 120.508 120.300 -0.100 0.000 2.638 87 Y HA 0.490 5.041 4.550 0.001 0.000 0.339 87 Y C 0.293 175.959 175.900 -0.390 0.000 1.084 87 Y CA -2.042 55.781 58.100 -0.461 0.000 1.068 87 Y CB 0.501 38.234 38.460 -1.211 0.000 1.294 87 Y HN 0.455 nan 8.280 nan 0.000 0.480 88 N N 0.259 118.609 118.700 -0.582 0.000 2.171 88 N HA 0.266 5.006 4.740 0.001 0.000 0.184 88 N C 0.924 175.984 175.510 -0.749 0.000 1.021 88 N CA 1.995 54.691 53.050 -0.590 0.000 0.854 88 N CB -0.163 38.164 38.487 -0.266 0.000 0.994 88 N HN 1.334 nan 8.380 nan 0.000 0.426 89 G N 0.588 108.850 108.800 -0.896 0.000 2.632 89 G HA2 -0.257 3.704 3.960 0.001 0.000 0.224 89 G HA3 -0.257 3.704 3.960 0.001 0.000 0.224 89 G C 0.206 174.951 174.900 -0.260 0.000 1.341 89 G CA -0.212 44.495 45.100 -0.655 0.000 0.880 89 G HN 1.202 nan 8.290 nan 0.000 0.566 90 I N -3.379 117.098 120.570 -0.154 0.000 5.115 90 I HA -0.309 3.862 4.170 0.001 0.000 0.126 90 I C 0.285 176.371 176.117 -0.052 0.000 1.316 90 I CA 1.793 63.041 61.300 -0.087 0.000 2.641 90 I CB -1.831 36.108 38.000 -0.102 0.000 2.272 90 I HN 2.417 nan 8.210 nan 0.000 0.321 91 N N -0.632 118.062 118.700 -0.009 0.000 2.776 91 N HA -0.219 4.522 4.740 0.001 0.000 0.249 91 N C 0.197 175.721 175.510 0.022 0.000 1.111 91 N CA 1.336 54.407 53.050 0.035 0.000 0.711 91 N CB -0.870 37.656 38.487 0.065 0.000 1.065 91 N HN 0.778 nan 8.380 nan 0.000 0.556 92 L N 0.695 121.887 121.223 -0.052 0.000 2.115 92 L HA 0.276 4.616 4.340 0.001 0.000 0.200 92 L C 0.848 177.688 176.870 -0.052 0.000 1.094 92 L CA 1.595 56.356 54.840 -0.132 0.000 0.769 92 L CB -0.343 41.624 42.059 -0.152 0.000 0.931 92 L HN 0.206 nan 8.230 nan 0.000 0.455 93 E N -0.355 119.795 120.200 -0.083 0.000 2.545 93 E HA 0.057 4.408 4.350 0.001 0.000 0.271 93 E C 0.807 177.274 176.600 -0.221 0.000 1.508 93 E CA 0.625 56.916 56.400 -0.181 0.000 1.774 93 E CB -0.480 28.850 29.700 -0.617 0.000 1.460 93 E HN 0.575 nan 8.360 nan 0.000 0.449 94 T N -3.887 110.704 114.554 0.062 0.000 3.010 94 T HA 0.226 4.577 4.350 0.001 0.000 0.257 94 T C 1.150 175.974 174.700 0.206 0.000 1.020 94 T CA -0.169 61.989 62.100 0.097 0.000 0.938 94 T CB 0.471 69.400 68.868 0.101 0.000 1.049 94 T HN 0.165 nan 8.240 nan 0.000 0.522 95 G N 0.279 109.279 108.800 0.333 0.000 2.651 95 G HA2 0.430 4.391 3.960 0.001 0.000 0.260 95 G HA3 0.430 4.391 3.960 0.001 0.000 0.260 95 G C 0.989 176.102 174.900 0.355 0.000 1.216 95 G CA -0.174 45.112 45.100 0.312 0.000 0.913 95 G HN 1.176 nan 8.290 nan 0.000 0.535 96 G N -0.324 108.612 108.800 0.227 0.000 2.246 96 G HA2 -0.290 3.670 3.960 0.001 0.000 0.273 96 G HA3 -0.290 3.670 3.960 0.001 0.000 0.273 96 G C 0.492 175.495 174.900 0.171 0.000 1.055 96 G CA 0.485 45.693 45.100 0.180 0.000 0.851 96 G HN 1.372 nan 8.290 nan 0.000 0.500 97 N N -1.506 117.275 118.700 0.134 0.000 2.688 97 N HA -0.104 4.636 4.740 0.001 0.000 0.258 97 N C 0.914 176.488 175.510 0.106 0.000 1.016 97 N CA 1.827 54.937 53.050 0.099 0.000 0.747 97 N CB -1.154 37.373 38.487 0.066 0.000 0.895 97 N HN 2.384 nan 8.380 nan 0.000 0.543 98 A N -0.678 122.220 122.820 0.130 0.000 2.632 98 A HA -0.180 4.141 4.320 0.001 0.000 0.294 98 A C 1.274 178.912 177.584 0.091 0.000 1.447 98 A CA 1.074 53.158 52.037 0.079 0.000 0.728 98 A CB -2.212 16.807 19.000 0.031 0.000 1.102 98 A HN 0.796 nan 8.150 nan 0.000 0.422 99 W N -0.110 121.236 121.300 0.077 0.000 2.358 99 W HA -0.193 4.467 4.660 0.001 0.000 0.303 99 W C 1.347 177.897 176.519 0.052 0.000 1.208 99 W CA 1.518 58.902 57.345 0.066 0.000 1.274 99 W CB -0.825 28.702 29.460 0.112 0.000 1.138 99 W HN 0.805 nan 8.180 nan 0.000 0.515 100 F N 3.148 122.614 119.950 -0.806 0.000 2.146 100 F HA -0.131 4.397 4.527 0.001 0.000 0.298 100 F C 2.539 178.034 175.800 -0.509 0.000 1.096 100 F CA 2.914 60.392 58.000 -0.870 0.000 1.275 100 F CB -0.747 37.556 39.000 -1.161 0.000 1.008 100 F HN -0.237 nan 8.300 nan 0.000 0.480 101 T N 0.777 115.054 114.554 -0.463 0.000 2.720 101 T HA -0.223 4.128 4.350 0.001 0.000 0.268 101 T C 1.941 176.427 174.700 -0.356 0.000 1.037 101 T CA 1.925 63.775 62.100 -0.417 0.000 1.144 101 T CB -0.257 68.506 68.868 -0.175 0.000 0.864 101 T HN 0.271 nan 8.240 nan 0.000 0.444 102 K N 0.399 120.675 120.400 -0.206 0.000 2.097 102 K HA 0.020 4.340 4.320 0.001 0.000 0.205 102 K C 2.232 178.725 176.600 -0.180 0.000 1.050 102 K CA 0.779 56.986 56.287 -0.133 0.000 0.938 102 K CB -0.353 32.131 32.500 -0.026 0.000 0.718 102 K HN 0.166 nan 8.250 nan 0.000 0.442 103 L N 1.295 122.384 121.223 -0.222 0.000 2.017 103 L HA -0.176 4.165 4.340 0.001 0.000 0.208 103 L C 2.153 178.803 176.870 -0.366 0.000 1.073 103 L CA 1.496 56.206 54.840 -0.217 0.000 0.745 103 L CB -0.405 41.566 42.059 -0.147 0.000 0.894 103 L HN 0.055 nan 8.230 nan 0.000 0.432 104 V N -2.802 116.700 119.914 -0.687 0.000 2.548 104 V HA -0.183 3.938 4.120 0.001 0.000 0.249 104 V C 2.350 178.231 176.094 -0.356 0.000 1.055 104 V CA 1.682 63.592 62.300 -0.650 0.000 1.065 104 V CB -1.168 29.942 31.823 -1.188 0.000 0.681 104 V HN 0.678 nan 8.190 nan 0.000 0.462 105 E N 1.386 121.400 120.200 -0.310 0.000 2.031 105 E HA -0.290 4.061 4.350 0.001 0.000 0.193 105 E C 2.101 178.625 176.600 -0.127 0.000 0.994 105 E CA 1.860 58.157 56.400 -0.172 0.000 0.800 105 E CB -0.204 29.412 29.700 -0.141 0.000 0.752 105 E HN 0.614 nan 8.360 nan 0.000 0.447 106 N N 0.328 118.953 118.700 -0.125 0.000 2.205 106 N HA -0.134 4.607 4.740 0.001 0.000 0.186 106 N C 1.309 176.772 175.510 -0.079 0.000 1.015 106 N CA 1.363 54.362 53.050 -0.085 0.000 0.862 106 N CB -0.312 38.132 38.487 -0.072 0.000 0.986 106 N HN 0.276 nan 8.380 nan 0.000 0.429 107 A N 0.347 123.105 122.820 -0.103 0.000 2.251 107 A HA 0.081 4.402 4.320 0.001 0.000 0.209 107 A C 0.308 177.851 177.584 -0.068 0.000 1.187 107 A CA -0.021 51.967 52.037 -0.082 0.000 0.823 107 A CB -0.210 18.733 19.000 -0.095 0.000 0.846 107 A HN 0.241 nan 8.150 nan 0.000 0.486 108 K N -0.154 120.202 120.400 -0.072 0.000 3.244 108 K HA -0.138 4.182 4.320 0.001 0.000 0.270 108 K C -0.834 175.746 176.600 -0.034 0.000 1.016 108 K CA 0.766 57.023 56.287 -0.050 0.000 0.754 108 K CB -1.087 31.390 32.500 -0.038 0.000 1.326 108 K HN 0.391 nan 8.250 nan 0.000 0.465 109 K N 0.719 121.103 120.400 -0.026 0.000 2.156 109 K HA 0.413 4.733 4.320 0.001 0.000 0.254 109 K C 0.217 176.893 176.600 0.127 0.000 0.950 109 K CA -0.530 55.784 56.287 0.044 0.000 0.849 109 K CB 1.930 34.472 32.500 0.071 0.000 1.100 109 K HN -0.024 nan 8.250 nan 0.000 0.434 110 T N 1.241 115.795 114.554 0.000 0.000 2.829 110 T HA 0.136 4.487 4.350 0.001 0.000 0.280 110 T C -0.260 174.040 174.700 -0.666 0.000 0.999 110 T CA -0.629 61.370 62.100 -0.169 0.000 0.983 110 T CB 1.501 70.282 68.868 -0.144 0.000 0.968 110 T HN 0.464 nan 8.240 nan 0.000 0.446 111 E N 2.723 122.368 120.200 -0.925 0.000 2.452 111 E HA -0.041 4.310 4.350 0.001 0.000 0.261 111 E C 0.123 176.239 176.600 -0.807 0.000 0.987 111 E CA -0.004 55.601 56.400 -1.326 0.000 0.926 111 E CB 0.172 29.491 29.700 -0.636 0.000 0.934 111 E HN 0.605 nan 8.360 nan 0.000 0.452 112 N N 3.053 121.152 118.700 -1.002 0.000 2.741 112 N HA -0.205 4.536 4.740 0.001 0.000 0.251 112 N C -0.189 174.983 175.510 -0.563 0.000 1.112 112 N CA 1.530 54.100 53.050 -0.800 0.000 0.750 112 N CB -0.639 37.700 38.487 -0.247 0.000 1.119 112 N HN 0.603 nan 8.380 nan 0.000 0.561 113 K N -0.931 119.075 120.400 -0.656 0.000 2.606 113 K HA 0.151 4.472 4.320 0.001 0.000 0.199 113 K C 0.493 176.978 176.600 -0.192 0.000 1.403 113 K CA 0.128 56.274 56.287 -0.235 0.000 1.011 113 K CB 0.515 32.914 32.500 -0.168 0.000 1.623 113 K HN -0.046 nan 8.250 nan 0.000 0.512 114 D N -0.209 119.986 120.400 -0.341 0.000 2.463 114 D HA 0.034 4.675 4.640 0.001 0.000 0.237 114 D C -0.015 176.215 176.300 -0.117 0.000 1.013 114 D CA 0.542 54.471 54.000 -0.117 0.000 0.910 114 D CB 0.584 41.371 40.800 -0.023 0.000 1.080 114 D HN 0.143 nan 8.370 nan 0.000 0.498 115 Y N -0.424 119.626 120.300 -0.417 0.000 2.409 115 Y HA 0.660 5.210 4.550 0.001 0.000 0.343 115 Y C -1.486 174.164 175.900 -0.418 0.000 0.973 115 Y CA -1.573 56.384 58.100 -0.240 0.000 1.064 115 Y CB 0.801 39.229 38.460 -0.054 0.000 1.207 115 Y HN -0.369 nan 8.280 nan 0.000 0.452 116 F N 2.148 122.286 119.950 0.314 0.000 2.547 116 F HA 0.753 5.281 4.527 0.001 0.000 0.316 116 F C -0.085 175.877 175.800 0.270 0.000 1.121 116 F CA -1.240 56.911 58.000 0.252 0.000 0.911 116 F CB 2.294 41.403 39.000 0.180 0.000 1.179 116 F HN 0.875 nan 8.300 nan 0.000 0.443 117 A N 1.867 124.795 122.820 0.179 0.000 2.354 117 A HA 0.486 4.807 4.320 0.001 0.000 0.281 117 A C 0.910 178.328 177.584 -0.277 0.000 1.174 117 A CA -0.297 51.494 52.037 -0.411 0.000 0.828 117 A CB 0.371 19.074 19.000 -0.495 0.000 1.099 117 A HN 1.017 nan 8.150 nan 0.000 0.516 118 V N 1.309 120.937 119.914 -0.477 0.000 3.461 118 V HA -0.059 4.062 4.120 0.001 0.000 0.267 118 V C 1.587 177.244 176.094 -0.728 0.000 1.186 118 V CA 1.767 63.718 62.300 -0.581 0.000 1.154 118 V CB -0.846 30.505 31.823 -0.788 0.000 0.802 118 V HN 0.991 nan 8.190 nan 0.000 0.474 119 S N -0.748 114.546 115.700 -0.677 0.000 2.603 119 S HA 0.049 4.519 4.470 0.001 0.000 0.220 119 S C 0.354 174.881 174.600 -0.121 0.000 0.967 119 S CA -0.165 57.855 58.200 -0.300 0.000 0.920 119 S CB -0.781 62.285 63.200 -0.223 0.000 0.773 119 S HN 0.568 nan 8.310 nan 0.000 0.529 120 D N 2.197 122.521 120.400 -0.127 0.000 2.487 120 D HA 0.419 5.059 4.640 0.001 0.000 0.243 120 D C 1.342 177.638 176.300 -0.007 0.000 1.154 120 D CA 1.604 55.578 54.000 -0.044 0.000 0.876 120 D CB 0.501 41.294 40.800 -0.011 0.000 1.161 120 D HN 0.404 nan 8.370 nan 0.000 0.478 121 G N 0.888 109.694 108.800 0.010 0.000 2.194 121 G HA2 -0.239 3.722 3.960 0.001 0.000 0.236 121 G HA3 -0.239 3.722 3.960 0.001 0.000 0.236 121 G C 0.460 175.381 174.900 0.034 0.000 0.987 121 G CA 0.167 45.281 45.100 0.023 0.000 0.635 121 G HN 0.752 nan 8.290 nan 0.000 0.520 122 V N -1.005 118.934 119.914 0.041 0.000 3.003 122 V HA 0.647 4.767 4.120 0.001 0.000 0.305 122 V C -0.001 176.125 176.094 0.055 0.000 1.078 122 V CA -0.836 61.495 62.300 0.050 0.000 1.083 122 V CB 1.293 33.148 31.823 0.053 0.000 1.039 122 V HN 0.099 nan 8.190 nan 0.000 0.481 123 D N 2.816 123.258 120.400 0.071 0.000 2.338 123 D HA 0.338 4.978 4.640 0.001 0.000 0.255 123 D C 0.035 176.410 176.300 0.125 0.000 1.237 123 D CA 0.118 54.164 54.000 0.077 0.000 0.883 123 D CB 1.248 42.084 40.800 0.059 0.000 1.087 123 D HN 0.528 nan 8.370 nan 0.000 0.485 124 V N 3.772 123.726 119.914 0.068 0.000 2.614 124 V HA 0.171 4.292 4.120 0.001 0.000 0.291 124 V C 0.848 176.888 176.094 -0.089 0.000 1.049 124 V CA -0.287 62.016 62.300 0.004 0.000 1.038 124 V CB 0.789 32.499 31.823 -0.188 0.000 0.980 124 V HN 0.363 nan 8.190 nan 0.000 0.481 125 I N 4.331 124.796 120.570 -0.176 0.000 2.441 125 I HA 0.440 4.611 4.170 0.001 0.000 0.295 125 I C -0.687 175.259 176.117 -0.285 0.000 0.994 125 I CA -0.495 60.628 61.300 -0.296 0.000 1.144 125 I CB 1.560 39.146 38.000 -0.691 0.000 1.314 125 I HN 0.482 nan 8.210 nan 0.000 0.445 126 Y N 4.535 124.814 120.300 -0.035 0.000 2.545 126 Y HA 0.477 5.028 4.550 0.001 0.000 0.324 126 Y C 0.289 176.197 175.900 0.013 0.000 1.220 126 Y CA -0.637 57.471 58.100 0.013 0.000 1.290 126 Y CB 0.776 39.248 38.460 0.019 0.000 1.355 126 Y HN 0.277 nan 8.280 nan 0.000 0.516 127 L N 1.158 122.509 121.223 0.214 0.000 2.483 127 L HA 0.045 4.386 4.340 0.001 0.000 0.275 127 L C 0.205 177.155 176.870 0.134 0.000 1.220 127 L CA -0.113 54.812 54.840 0.141 0.000 0.833 127 L CB 0.075 42.212 42.059 0.130 0.000 1.102 127 L HN 0.538 nan 8.230 nan 0.000 0.490 128 E N 1.524 121.791 120.200 0.111 0.000 2.558 128 E HA 0.049 4.400 4.350 0.001 0.000 0.255 128 E C 0.994 177.644 176.600 0.084 0.000 0.968 128 E CA 0.813 57.274 56.400 0.101 0.000 0.939 128 E CB 0.194 29.969 29.700 0.125 0.000 0.921 128 E HN 0.844 nan 8.360 nan 0.000 0.477 129 G N 2.951 111.787 108.800 0.061 0.000 2.155 129 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 129 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 129 G C 0.040 174.955 174.900 0.024 0.000 0.983 129 G CA 0.242 45.365 45.100 0.038 0.000 0.676 129 G HN 0.507 nan 8.290 nan 0.000 0.528 130 Q N -0.723 119.098 119.800 0.035 0.000 2.399 130 Q HA 0.623 4.964 4.340 0.001 0.000 0.276 130 Q C 0.440 176.367 176.000 -0.122 0.000 1.098 130 Q CA -0.457 55.348 55.803 0.003 0.000 0.827 130 Q CB 1.424 30.206 28.738 0.074 0.000 1.386 130 Q HN 0.362 nan 8.270 nan 0.000 0.443 131 N N -0.773 117.737 118.700 -0.316 0.000 2.073 131 N HA -0.018 4.723 4.740 0.001 0.000 0.227 131 N C -0.924 174.086 175.510 -0.834 0.000 1.367 131 N CA -0.110 52.441 53.050 -0.831 0.000 0.775 131 N CB 0.553 38.755 38.487 -0.476 0.000 1.234 131 N HN 0.605 nan 8.380 nan 0.000 0.512 132 E N 0.383 120.371 120.200 -0.354 0.000 2.227 132 E HA 0.339 4.689 4.350 0.001 0.000 0.268 132 E C -0.683 175.990 176.600 0.121 0.000 0.990 132 E CA -0.945 55.386 56.400 -0.116 0.000 0.856 132 E CB 1.835 31.512 29.700 -0.039 0.000 1.159 132 E HN -0.014 nan 8.360 nan 0.000 0.401 133 K N 0.108 120.597 120.400 0.148 0.000 2.530 133 K HA 0.015 4.336 4.320 0.001 0.000 0.280 133 K C 0.863 177.559 176.600 0.160 0.000 1.004 133 K CA 1.752 58.154 56.287 0.192 0.000 1.071 133 K CB -0.150 32.422 32.500 0.119 0.000 0.876 133 K HN 0.840 nan 8.250 nan 0.000 0.487 134 G N 3.291 112.187 108.800 0.160 0.000 2.199 134 G HA2 -0.217 3.744 3.960 0.001 0.000 0.254 134 G HA3 -0.217 3.744 3.960 0.001 0.000 0.254 134 G C 0.333 175.318 174.900 0.142 0.000 0.982 134 G CA 0.262 45.437 45.100 0.126 0.000 0.632 134 G HN 0.569 nan 8.290 nan 0.000 0.529 135 K N 0.791 121.315 120.400 0.206 0.000 2.537 135 K HA 0.314 4.634 4.320 0.001 0.000 0.206 135 K C 0.506 177.276 176.600 0.282 0.000 1.041 135 K CA -0.043 56.376 56.287 0.221 0.000 1.090 135 K CB 0.723 33.343 32.500 0.199 0.000 0.833 135 K HN 0.537 nan 8.250 nan 0.000 0.493 136 E N 1.388 121.683 120.200 0.159 0.000 2.408 136 E HA -0.012 4.339 4.350 0.001 0.000 0.259 136 E C -0.100 176.505 176.600 0.008 0.000 1.110 136 E CA 0.129 56.469 56.400 -0.101 0.000 0.929 136 E CB 0.540 30.122 29.700 -0.197 0.000 0.971 136 E HN -0.025 nan 8.360 nan 0.000 0.438 137 D N 1.949 122.351 120.400 0.002 0.000 2.280 137 D HA 0.082 4.723 4.640 0.001 0.000 0.243 137 D C -1.781 174.583 176.300 0.106 0.000 1.129 137 D CA -2.038 52.026 54.000 0.106 0.000 0.848 137 D CB 1.172 42.050 40.800 0.130 0.000 1.107 137 D HN 0.138 nan 8.370 nan 0.000 0.471 138 P HA -0.010 nan 4.420 nan 0.000 0.240 138 P C 0.031 177.065 177.300 -0.445 0.000 1.190 138 P CA 0.391 63.355 63.100 -0.226 0.000 0.781 138 P CB 0.007 31.539 31.700 -0.280 0.000 0.931 139 H N 0.203 119.089 119.070 -0.307 0.000 3.109 139 H HA 0.331 4.887 4.556 0.001 0.000 0.298 139 H C 1.759 176.322 175.328 -1.276 0.000 1.248 139 H CA 0.142 55.577 56.048 -1.022 0.000 1.204 139 H CB -0.543 28.854 29.762 -0.608 0.000 1.367 139 H HN 0.102 nan 8.280 nan 0.000 0.592 140 A N 0.808 122.914 122.820 -1.190 0.000 1.972 140 A HA -0.188 4.132 4.320 0.001 0.000 0.219 140 A C 1.739 178.857 177.584 -0.777 0.000 1.169 140 A CA 1.168 52.367 52.037 -1.397 0.000 0.635 140 A CB -0.757 17.773 19.000 -0.785 0.000 0.810 140 A HN 0.907 nan 8.150 nan 0.000 0.446 141 W N -0.356 120.647 121.300 -0.495 0.000 2.611 141 W HA 0.103 4.764 4.660 0.001 0.000 0.251 141 W C 0.823 177.292 176.519 -0.083 0.000 1.265 141 W CA 0.491 57.520 57.345 -0.527 0.000 1.295 141 W CB -0.773 28.318 29.460 -0.616 0.000 1.129 141 W HN 0.139 nan 8.180 nan 0.000 0.630 142 L N 1.501 122.483 121.223 -0.401 0.000 2.610 142 L HA 0.014 4.355 4.340 0.001 0.000 0.232 142 L C 0.812 177.788 176.870 0.178 0.000 1.149 142 L CA 0.332 55.134 54.840 -0.063 0.000 0.872 142 L CB -0.980 40.882 42.059 -0.329 0.000 0.992 142 L HN 0.027 nan 8.230 nan 0.000 0.447 143 N N 0.438 119.161 118.700 0.038 0.000 2.437 143 N HA 0.169 4.910 4.740 0.001 0.000 0.259 143 N C 0.681 176.232 175.510 0.068 0.000 0.983 143 N CA -0.162 52.890 53.050 0.003 0.000 0.937 143 N CB 1.405 39.836 38.487 -0.094 0.000 1.122 143 N HN 0.015 nan 8.380 nan 0.000 0.499 144 L N 2.549 123.878 121.223 0.177 0.000 2.187 144 L HA -0.121 4.220 4.340 0.001 0.000 0.213 144 L C 1.768 178.677 176.870 0.065 0.000 1.100 144 L CA 1.143 56.072 54.840 0.148 0.000 0.765 144 L CB -0.099 42.027 42.059 0.111 0.000 0.904 144 L HN 0.638 nan 8.230 nan 0.000 0.437 145 E N -0.114 120.095 120.200 0.015 0.000 2.153 145 E HA -0.198 4.153 4.350 0.001 0.000 0.194 145 E C 1.744 178.324 176.600 -0.033 0.000 0.988 145 E CA 1.026 57.419 56.400 -0.012 0.000 0.811 145 E CB -0.027 29.655 29.700 -0.030 0.000 0.746 145 E HN 0.493 nan 8.360 nan 0.000 0.466 146 N N -0.058 118.593 118.700 -0.080 0.000 2.354 146 N HA -0.054 4.687 4.740 0.001 0.000 0.179 146 N C 1.755 177.063 175.510 -0.337 0.000 1.021 146 N CA 0.965 53.917 53.050 -0.163 0.000 0.887 146 N CB -0.286 38.048 38.487 -0.255 0.000 0.974 146 N HN 0.189 nan 8.380 nan 0.000 0.437 147 G N 1.251 109.882 108.800 -0.281 0.000 2.408 147 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 147 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 147 G C 1.626 176.463 174.900 -0.105 0.000 1.150 147 G CA 0.241 45.117 45.100 -0.374 0.000 0.776 147 G HN 0.241 nan 8.290 nan 0.000 0.542 148 I N 0.453 121.015 120.570 -0.014 0.000 2.226 148 I HA -0.136 4.034 4.170 0.001 0.000 0.245 148 I C 2.620 178.761 176.117 0.039 0.000 1.100 148 I CA 0.799 62.109 61.300 0.017 0.000 1.374 148 I CB -0.152 37.851 38.000 0.006 0.000 1.057 148 I HN 0.143 nan 8.210 nan 0.000 0.413 149 I N -0.054 120.542 120.570 0.044 0.000 2.286 149 I HA -0.304 3.867 4.170 0.001 0.000 0.248 149 I C 2.308 178.522 176.117 0.162 0.000 1.115 149 I CA 1.312 62.665 61.300 0.089 0.000 1.392 149 I CB -0.299 37.759 38.000 0.097 0.000 1.065 149 I HN 0.086 nan 8.210 nan 0.000 0.418 150 F N 1.056 120.939 119.950 -0.111 0.000 2.102 150 F HA -0.205 4.322 4.527 0.001 0.000 0.298 150 F C 2.657 178.341 175.800 -0.193 0.000 1.105 150 F CA 1.101 58.995 58.000 -0.177 0.000 1.239 150 F CB -1.430 37.430 39.000 -0.233 0.000 0.991 150 F HN 0.029 nan 8.300 nan 0.000 0.474 151 A N -0.251 122.622 122.820 0.088 0.000 1.933 151 A HA -0.204 4.116 4.320 0.001 0.000 0.218 151 A C 2.284 179.853 177.584 -0.025 0.000 1.175 151 A CA 1.652 53.711 52.037 0.036 0.000 0.628 151 A CB -0.645 18.479 19.000 0.208 0.000 0.814 151 A HN 0.335 nan 8.150 nan 0.000 0.444 152 K N -0.317 120.084 120.400 0.001 0.000 2.057 152 K HA -0.109 4.211 4.320 0.001 0.000 0.207 152 K C 1.847 178.409 176.600 -0.063 0.000 1.049 152 K CA 1.310 57.587 56.287 -0.017 0.000 0.931 152 K CB -0.201 32.302 32.500 0.004 0.000 0.714 152 K HN 0.394 nan 8.250 nan 0.000 0.440 153 N N 1.093 119.744 118.700 -0.081 0.000 2.084 153 N HA -0.133 4.608 4.740 0.001 0.000 0.190 153 N C 1.900 177.287 175.510 -0.205 0.000 1.030 153 N CA 1.191 54.170 53.050 -0.117 0.000 0.849 153 N CB -0.172 38.242 38.487 -0.121 0.000 1.012 153 N HN 0.143 nan 8.380 nan 0.000 0.423 154 I N 1.298 121.648 120.570 -0.366 0.000 2.142 154 I HA -0.266 3.904 4.170 0.001 0.000 0.240 154 I C 2.395 178.336 176.117 -0.294 0.000 1.078 154 I CA 1.188 62.114 61.300 -0.624 0.000 1.343 154 I CB -0.338 37.163 38.000 -0.832 0.000 1.046 154 I HN 0.059 nan 8.210 nan 0.000 0.405 155 A N 0.397 123.090 122.820 -0.212 0.000 1.908 155 A HA -0.257 4.063 4.320 0.001 0.000 0.218 155 A C 2.215 179.730 177.584 -0.114 0.000 1.181 155 A CA 1.837 53.781 52.037 -0.155 0.000 0.627 155 A CB -0.443 18.522 19.000 -0.058 0.000 0.818 155 A HN 0.195 nan 8.150 nan 0.000 0.445 156 K N -0.151 120.195 120.400 -0.090 0.000 2.057 156 K HA -0.083 4.238 4.320 0.001 0.000 0.207 156 K C 2.193 178.725 176.600 -0.114 0.000 1.049 156 K CA 1.444 57.688 56.287 -0.072 0.000 0.931 156 K CB -0.305 32.155 32.500 -0.066 0.000 0.714 156 K HN 0.512 nan 8.250 nan 0.000 0.440 157 Q N 0.044 119.744 119.800 -0.166 0.000 2.172 157 Q HA 0.019 4.360 4.340 0.001 0.000 0.200 157 Q C 2.241 178.146 176.000 -0.159 0.000 0.964 157 Q CA 0.837 56.476 55.803 -0.273 0.000 0.855 157 Q CB -0.146 28.305 28.738 -0.477 0.000 0.918 157 Q HN 0.307 nan 8.270 nan 0.000 0.444 158 L N 0.252 121.393 121.223 -0.136 0.000 2.027 158 L HA -0.161 4.180 4.340 0.001 0.000 0.206 158 L C 2.353 179.148 176.870 -0.125 0.000 1.074 158 L CA 1.166 55.837 54.840 -0.283 0.000 0.745 158 L CB -0.358 41.209 42.059 -0.820 0.000 0.898 158 L HN 0.088 nan 8.230 nan 0.000 0.433 159 S N -0.218 115.471 115.700 -0.018 0.000 2.402 159 S HA -0.121 4.350 4.470 0.001 0.000 0.229 159 S C 2.126 176.779 174.600 0.088 0.000 1.021 159 S CA 1.039 59.343 58.200 0.173 0.000 0.974 159 S CB -0.253 63.046 63.200 0.166 0.000 0.800 159 S HN 0.488 nan 8.310 nan 0.000 0.484 160 A N 1.676 124.502 122.820 0.011 0.000 1.930 160 A HA -0.032 4.289 4.320 0.001 0.000 0.217 160 A C 2.074 179.669 177.584 0.019 0.000 1.175 160 A CA 1.076 53.114 52.037 0.002 0.000 0.627 160 A CB -0.173 18.801 19.000 -0.043 0.000 0.815 160 A HN 0.234 nan 8.150 nan 0.000 0.443 161 K N -0.897 119.510 120.400 0.012 0.000 2.262 161 K HA -0.005 4.316 4.320 0.001 0.000 0.200 161 K C -0.282 176.358 176.600 0.066 0.000 1.049 161 K CA 0.770 57.076 56.287 0.031 0.000 0.979 161 K CB 0.140 32.648 32.500 0.012 0.000 0.773 161 K HN 0.391 nan 8.250 nan 0.000 0.474 162 D N 0.568 121.038 120.400 0.116 0.000 2.613 162 D HA 0.134 4.775 4.640 0.001 0.000 0.312 162 D C -2.023 174.387 176.300 0.184 0.000 1.202 162 D CA -2.100 52.000 54.000 0.167 0.000 0.825 162 D CB 1.027 41.987 40.800 0.266 0.000 1.113 162 D HN -0.150 nan 8.370 nan 0.000 0.502 163 P HA -0.089 nan 4.420 nan 0.000 0.222 163 P C 0.945 178.277 177.300 0.053 0.000 1.147 163 P CA 0.625 63.776 63.100 0.086 0.000 0.790 163 P CB 0.429 32.163 31.700 0.055 0.000 0.780 164 N N -0.038 118.681 118.700 0.032 0.000 2.289 164 N HA -0.085 4.656 4.740 0.001 0.000 0.184 164 N C 1.033 176.511 175.510 -0.053 0.000 1.016 164 N CA 0.868 53.912 53.050 -0.009 0.000 0.872 164 N CB -0.679 37.797 38.487 -0.019 0.000 0.973 164 N HN 0.196 nan 8.380 nan 0.000 0.433 165 N N 0.220 118.871 118.700 -0.082 0.000 2.214 165 N HA 0.026 4.766 4.740 0.001 0.000 0.214 165 N C 1.272 176.613 175.510 -0.282 0.000 1.132 165 N CA -0.028 52.850 53.050 -0.287 0.000 0.856 165 N CB 0.635 38.768 38.487 -0.590 0.000 1.020 165 N HN 0.342 nan 8.380 nan 0.000 0.509 166 K N 1.701 122.104 120.400 0.004 0.000 2.032 166 K HA -0.133 4.187 4.320 0.001 0.000 0.209 166 K C 1.232 177.879 176.600 0.079 0.000 1.048 166 K CA 1.376 57.739 56.287 0.127 0.000 0.927 166 K CB 0.217 32.784 32.500 0.110 0.000 0.712 166 K HN 0.188 nan 8.250 nan 0.000 0.441 167 E N -0.300 119.924 120.200 0.040 0.000 2.077 167 E HA -0.217 4.134 4.350 0.001 0.000 0.193 167 E C 1.943 178.574 176.600 0.051 0.000 0.989 167 E CA 1.267 57.693 56.400 0.043 0.000 0.800 167 E CB -0.262 29.459 29.700 0.034 0.000 0.746 167 E HN 0.358 nan 8.360 nan 0.000 0.452 168 F N 1.010 120.878 119.950 -0.136 0.000 2.102 168 F HA -0.250 4.278 4.527 0.001 0.000 0.298 168 F C 1.965 177.715 175.800 -0.084 0.000 1.105 168 F CA 1.388 59.293 58.000 -0.158 0.000 1.239 168 F CB -0.277 38.554 39.000 -0.281 0.000 0.991 168 F HN -0.067 nan 8.300 nan 0.000 0.474 169 Y N 1.017 121.353 120.300 0.061 0.000 2.181 169 Y HA -0.169 4.381 4.550 0.001 0.000 0.288 169 Y C 2.479 178.320 175.900 -0.099 0.000 1.146 169 Y CA 1.558 59.623 58.100 -0.059 0.000 1.164 169 Y CB -1.298 37.190 38.460 0.047 0.000 0.982 169 Y HN 0.217 nan 8.280 nan 0.000 0.515 170 E N 0.099 120.360 120.200 0.103 0.000 2.110 170 E HA -0.206 4.145 4.350 0.001 0.000 0.193 170 E C 2.224 178.817 176.600 -0.011 0.000 0.988 170 E CA 1.156 57.583 56.400 0.045 0.000 0.804 170 E CB -0.110 29.617 29.700 0.045 0.000 0.745 170 E HN 0.358 nan 8.360 nan 0.000 0.458 171 K N 0.954 121.320 120.400 -0.058 0.000 2.057 171 K HA -0.157 4.164 4.320 0.001 0.000 0.206 171 K C 1.657 178.187 176.600 -0.116 0.000 1.050 171 K CA 1.252 57.490 56.287 -0.082 0.000 0.935 171 K CB 0.029 32.472 32.500 -0.095 0.000 0.715 171 K HN -0.003 nan 8.250 nan 0.000 0.439 172 N N 1.537 120.105 118.700 -0.220 0.000 2.166 172 N HA -0.174 4.567 4.740 0.001 0.000 0.186 172 N C 1.783 177.261 175.510 -0.053 0.000 1.019 172 N CA 0.939 53.869 53.050 -0.200 0.000 0.856 172 N CB -0.368 37.911 38.487 -0.346 0.000 0.993 172 N HN 0.203 nan 8.380 nan 0.000 0.426 173 L N 1.623 122.835 121.223 -0.019 0.000 2.046 173 L HA -0.092 4.248 4.340 0.001 0.000 0.208 173 L C 2.134 179.045 176.870 0.068 0.000 1.077 173 L CA 1.805 56.675 54.840 0.050 0.000 0.747 173 L CB -0.496 41.584 42.059 0.034 0.000 0.896 173 L HN 0.043 nan 8.230 nan 0.000 0.432 174 K N -0.358 120.058 120.400 0.027 0.000 2.026 174 K HA -0.212 4.109 4.320 0.001 0.000 0.208 174 K C 1.941 178.557 176.600 0.027 0.000 1.048 174 K CA 1.940 58.240 56.287 0.022 0.000 0.929 174 K CB -0.149 32.355 32.500 0.006 0.000 0.713 174 K HN 0.522 nan 8.250 nan 0.000 0.439 175 E N -0.660 119.554 120.200 0.024 0.000 2.110 175 E HA -0.214 4.137 4.350 0.001 0.000 0.193 175 E C 1.898 178.541 176.600 0.072 0.000 0.988 175 E CA 1.207 57.623 56.400 0.026 0.000 0.804 175 E CB -0.183 29.520 29.700 0.004 0.000 0.745 175 E HN 0.329 nan 8.360 nan 0.000 0.458 176 Y N 1.568 121.842 120.300 -0.043 0.000 2.184 176 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 176 Y C 2.680 178.588 175.900 0.013 0.000 1.129 176 Y CA 1.862 59.948 58.100 -0.023 0.000 1.144 176 Y CB -0.583 37.865 38.460 -0.019 0.000 0.995 176 Y HN 0.077 nan 8.280 nan 0.000 0.513 177 T N -2.777 111.780 114.554 0.005 0.000 2.867 177 T HA -0.133 4.218 4.350 0.001 0.000 0.268 177 T C 1.587 176.253 174.700 -0.057 0.000 1.057 177 T CA 1.409 63.471 62.100 -0.063 0.000 1.136 177 T CB -0.431 68.440 68.868 0.004 0.000 0.874 177 T HN 0.182 nan 8.240 nan 0.000 0.466 178 D N 1.562 121.946 120.400 -0.027 0.000 2.117 178 D HA -0.064 4.576 4.640 0.001 0.000 0.197 178 D C 2.047 178.327 176.300 -0.034 0.000 0.987 178 D CA 1.194 55.181 54.000 -0.022 0.000 0.829 178 D CB -0.275 40.518 40.800 -0.012 0.000 0.961 178 D HN 0.538 nan 8.370 nan 0.000 0.460 179 K N 0.385 120.747 120.400 -0.064 0.000 2.057 179 K HA -0.067 4.254 4.320 0.001 0.000 0.206 179 K C 2.230 178.838 176.600 0.014 0.000 1.050 179 K CA 0.667 56.913 56.287 -0.068 0.000 0.935 179 K CB -0.091 32.305 32.500 -0.173 0.000 0.715 179 K HN 0.099 nan 8.250 nan 0.000 0.439 180 L N 0.731 121.902 121.223 -0.086 0.000 2.093 180 L HA -0.169 4.172 4.340 0.001 0.000 0.208 180 L C 2.250 179.116 176.870 -0.006 0.000 1.085 180 L CA 1.352 56.172 54.840 -0.034 0.000 0.755 180 L CB -0.496 41.480 42.059 -0.138 0.000 0.904 180 L HN 0.299 nan 8.230 nan 0.000 0.435 181 D N 0.379 120.769 120.400 -0.017 0.000 2.144 181 D HA -0.225 4.416 4.640 0.001 0.000 0.200 181 D C 2.177 178.480 176.300 0.006 0.000 0.978 181 D CA 1.212 55.211 54.000 -0.003 0.000 0.833 181 D CB 0.141 40.937 40.800 -0.007 0.000 0.961 181 D HN 0.095 nan 8.370 nan 0.000 0.470 182 K N -0.427 119.980 120.400 0.012 0.000 2.057 182 K HA -0.146 4.175 4.320 0.001 0.000 0.207 182 K C 2.137 178.745 176.600 0.013 0.000 1.049 182 K CA 0.920 57.216 56.287 0.015 0.000 0.931 182 K CB -0.302 32.210 32.500 0.021 0.000 0.714 182 K HN 0.140 nan 8.250 nan 0.000 0.440 183 L N 1.768 123.008 121.223 0.029 0.000 2.042 183 L HA -0.188 4.153 4.340 0.001 0.000 0.210 183 L C 1.796 178.626 176.870 -0.068 0.000 1.076 183 L CA 2.230 57.050 54.840 -0.034 0.000 0.749 183 L CB -0.707 41.292 42.059 -0.100 0.000 0.893 183 L HN 0.307 nan 8.230 nan 0.000 0.432 184 D N -1.048 119.338 120.400 -0.024 0.000 2.084 184 D HA -0.197 4.443 4.640 0.001 0.000 0.194 184 D C 2.025 178.350 176.300 0.042 0.000 0.990 184 D CA 1.296 55.316 54.000 0.034 0.000 0.826 184 D CB 0.097 40.940 40.800 0.071 0.000 0.971 184 D HN 0.139 nan 8.370 nan 0.000 0.453 185 K N 0.610 121.022 120.400 0.020 0.000 2.009 185 K HA -0.208 4.113 4.320 0.001 0.000 0.210 185 K C 2.153 178.748 176.600 -0.007 0.000 1.049 185 K CA 1.464 57.759 56.287 0.013 0.000 0.929 185 K CB -0.864 31.638 32.500 0.004 0.000 0.714 185 K HN 0.523 nan 8.250 nan 0.000 0.440 186 E N 0.986 121.170 120.200 -0.027 0.000 2.153 186 E HA -0.116 4.235 4.350 0.001 0.000 0.194 186 E C 1.330 177.876 176.600 -0.090 0.000 0.988 186 E CA 1.164 57.533 56.400 -0.052 0.000 0.811 186 E CB 0.052 29.724 29.700 -0.046 0.000 0.746 186 E HN 0.072 nan 8.360 nan 0.000 0.466 187 S N 0.176 115.806 115.700 -0.117 0.000 2.607 187 S HA 0.037 4.508 4.470 0.001 0.000 0.224 187 S C 1.260 175.784 174.600 -0.127 0.000 0.969 187 S CA 0.093 58.166 58.200 -0.212 0.000 0.927 187 S CB 0.117 63.091 63.200 -0.376 0.000 0.772 187 S HN 0.190 nan 8.310 nan 0.000 0.533 188 K N 1.509 121.911 120.400 0.004 0.000 2.439 188 K HA 0.037 4.358 4.320 0.001 0.000 0.197 188 K C 0.432 177.042 176.600 0.017 0.000 1.041 188 K CA 0.684 57.019 56.287 0.081 0.000 0.970 188 K CB -0.199 32.348 32.500 0.079 0.000 0.773 188 K HN 0.366 nan 8.250 nan 0.000 0.479 189 D N 0.279 120.647 120.400 -0.052 0.000 2.350 189 D HA -0.035 4.606 4.640 0.001 0.000 0.213 189 D C 1.602 177.814 176.300 -0.147 0.000 1.031 189 D CA 0.289 54.245 54.000 -0.072 0.000 0.861 189 D CB 0.278 41.032 40.800 -0.077 0.000 0.926 189 D HN -0.018 nan 8.370 nan 0.000 0.520 190 K N 0.146 120.378 120.400 -0.281 0.000 2.057 190 K HA -0.046 4.274 4.320 0.001 0.000 0.207 190 K C 0.843 177.038 176.600 -0.675 0.000 1.049 190 K CA 1.026 56.955 56.287 -0.597 0.000 0.931 190 K CB -0.136 31.727 32.500 -1.061 0.000 0.714 190 K HN 0.070 nan 8.250 nan 0.000 0.440 191 F N 0.596 120.531 119.950 -0.025 0.000 2.647 191 F HA 0.220 4.748 4.527 0.002 0.000 0.300 191 F C 0.855 176.652 175.800 -0.006 0.000 1.106 191 F CA -0.358 57.637 58.000 -0.009 0.000 1.313 191 F CB -0.174 38.836 39.000 0.017 0.000 1.007 191 F HN 0.096 nan 8.300 nan 0.000 0.536 192 N N 0.378 119.130 118.700 0.086 0.000 2.396 192 N HA -0.104 4.637 4.740 0.001 0.000 0.180 192 N C 1.293 176.827 175.510 0.039 0.000 1.028 192 N CA 0.614 53.701 53.050 0.061 0.000 0.893 192 N CB -0.046 38.458 38.487 0.029 0.000 0.967 192 N HN 0.165 nan 8.380 nan 0.000 0.440 193 K N 0.772 121.185 120.400 0.022 0.000 2.418 193 K HA 0.161 4.482 4.320 0.001 0.000 0.195 193 K C 0.611 177.225 176.600 0.024 0.000 1.035 193 K CA -0.086 56.207 56.287 0.010 0.000 1.003 193 K CB 0.121 32.613 32.500 -0.013 0.000 0.793 193 K HN 0.205 nan 8.250 nan 0.000 0.494 194 I N 3.653 124.257 120.570 0.057 0.000 2.471 194 I HA 0.090 4.261 4.170 0.001 0.000 0.286 194 I C -2.157 173.983 176.117 0.038 0.000 1.079 194 I CA -3.156 58.179 61.300 0.058 0.000 1.398 194 I CB -0.173 37.892 38.000 0.109 0.000 1.403 194 I HN -0.195 nan 8.210 nan 0.000 0.530 195 P HA 0.074 nan 4.420 nan 0.000 0.265 195 P C 0.665 177.970 177.300 0.008 0.000 1.193 195 P CA -0.088 63.018 63.100 0.009 0.000 0.765 195 P CB 0.696 32.396 31.700 0.000 0.000 0.823 196 A N 3.715 126.538 122.820 0.005 0.000 1.958 196 A HA -0.262 4.058 4.320 0.001 0.000 0.221 196 A C 1.712 179.291 177.584 -0.008 0.000 1.178 196 A CA 1.743 53.780 52.037 -0.000 0.000 0.642 196 A CB -0.966 18.033 19.000 -0.002 0.000 0.816 196 A HN 0.673 nan 8.150 nan 0.000 0.453 197 E N -0.741 119.453 120.200 -0.010 0.000 2.427 197 E HA -0.051 4.300 4.350 0.001 0.000 0.196 197 E C 1.465 178.053 176.600 -0.019 0.000 1.028 197 E CA 0.612 57.002 56.400 -0.016 0.000 0.864 197 E CB 0.028 29.718 29.700 -0.016 0.000 0.813 197 E HN 0.567 nan 8.360 nan 0.000 0.514 198 K N 0.758 121.149 120.400 -0.014 0.000 2.352 198 K HA 0.067 4.387 4.320 0.001 0.000 0.194 198 K C 0.831 177.423 176.600 -0.012 0.000 1.038 198 K CA 0.036 56.314 56.287 -0.016 0.000 1.023 198 K CB 0.331 32.824 32.500 -0.010 0.000 0.840 198 K HN -0.133 nan 8.250 nan 0.000 0.519 199 K N 2.174 122.568 120.400 -0.010 0.000 2.243 199 K HA 0.064 4.385 4.320 0.001 0.000 0.232 199 K C -1.241 175.334 176.600 -0.042 0.000 1.237 199 K CA -0.042 56.235 56.287 -0.016 0.000 1.161 199 K CB -0.287 32.211 32.500 -0.004 0.000 1.505 199 K HN -0.084 nan 8.250 nan 0.000 0.271 200 L N 3.802 124.995 121.223 -0.050 0.000 2.562 200 L HA 0.413 4.754 4.340 0.001 0.000 0.266 200 L C -1.353 175.468 176.870 -0.081 0.000 0.949 200 L CA -0.428 54.371 54.840 -0.069 0.000 0.879 200 L CB 1.490 43.512 42.059 -0.062 0.000 1.278 200 L HN 0.248 nan 8.230 nan 0.000 0.404 201 I N 5.414 125.892 120.570 -0.153 0.000 2.371 201 I HA 0.419 4.590 4.170 0.001 0.000 0.290 201 I C -0.524 175.476 176.117 -0.195 0.000 1.028 201 I CA -0.536 60.617 61.300 -0.245 0.000 1.345 201 I CB 1.434 39.078 38.000 -0.594 0.000 1.407 201 I HN 0.305 nan 8.210 nan 0.000 0.501 202 V N 5.629 125.497 119.914 -0.077 0.000 2.409 202 V HA 0.540 4.660 4.120 0.001 0.000 0.291 202 V C 0.149 176.198 176.094 -0.075 0.000 1.020 202 V CA -0.394 61.857 62.300 -0.081 0.000 0.848 202 V CB 1.495 33.278 31.823 -0.066 0.000 0.990 202 V HN 0.896 nan 8.190 nan 0.000 0.430 203 T N 0.387 114.869 114.554 -0.120 0.000 2.865 203 T HA 0.419 4.770 4.350 0.001 0.000 0.294 203 T C 0.901 175.473 174.700 -0.214 0.000 1.119 203 T CA -0.129 61.896 62.100 -0.125 0.000 1.007 203 T CB 1.851 70.654 68.868 -0.109 0.000 1.225 203 T HN 0.294 nan 8.240 nan 0.000 0.515 204 S N 0.056 115.562 115.700 -0.324 0.000 2.348 204 S HA -0.011 4.459 4.470 0.001 0.000 0.221 204 S C 0.791 174.661 174.600 -1.217 0.000 1.033 204 S CA 0.856 58.600 58.200 -0.759 0.000 1.010 204 S CB -0.436 62.311 63.200 -0.755 0.000 0.891 204 S HN 0.827 nan 8.310 nan 0.000 0.442 205 E N 0.677 120.356 120.200 -0.868 0.000 2.319 205 E HA 0.383 4.733 4.350 0.001 0.000 0.268 205 E C 0.114 176.494 176.600 -0.367 0.000 1.050 205 E CA -0.425 55.539 56.400 -0.727 0.000 0.878 205 E CB 0.883 30.439 29.700 -0.240 0.000 1.066 205 E HN 0.305 nan 8.360 nan 0.000 0.406 206 G N 2.475 111.011 108.800 -0.439 0.000 3.316 206 G HA2 0.242 4.202 3.960 0.001 0.000 0.255 206 G HA3 0.242 4.202 3.960 0.001 0.000 0.255 206 G C 0.399 175.196 174.900 -0.172 0.000 0.880 206 G CA 0.270 45.195 45.100 -0.291 0.000 1.956 206 G HN 0.462 nan 8.290 nan 0.000 0.634 207 A N 0.212 122.903 122.820 -0.216 0.000 2.307 207 A HA 0.458 4.779 4.320 0.001 0.000 0.218 207 A C 0.848 178.247 177.584 -0.308 0.000 1.228 207 A CA -0.142 51.533 52.037 -0.602 0.000 0.857 207 A CB -0.001 18.476 19.000 -0.871 0.000 0.897 207 A HN 0.422 nan 8.150 nan 0.000 0.495 208 F N -0.015 119.845 119.950 -0.150 0.000 2.647 208 F HA 0.246 4.774 4.527 0.001 0.000 0.300 208 F C 1.667 177.491 175.800 0.040 0.000 1.106 208 F CA -0.103 57.857 58.000 -0.066 0.000 1.313 208 F CB 0.320 39.230 39.000 -0.148 0.000 1.007 208 F HN 0.115 nan 8.300 nan 0.000 0.536 209 K N -0.576 119.890 120.400 0.109 0.000 2.032 209 K HA -0.202 4.119 4.320 0.001 0.000 0.209 209 K C 1.384 177.937 176.600 -0.078 0.000 1.048 209 K CA 1.837 58.120 56.287 -0.007 0.000 0.927 209 K CB -0.265 32.156 32.500 -0.132 0.000 0.712 209 K HN 0.309 nan 8.250 nan 0.000 0.441 210 Y N -0.516 119.760 120.300 -0.040 0.000 2.263 210 Y HA -0.156 4.394 4.550 0.001 0.000 0.292 210 Y C 2.140 178.000 175.900 -0.065 0.000 1.130 210 Y CA 0.865 58.913 58.100 -0.085 0.000 1.179 210 Y CB -0.431 37.940 38.460 -0.148 0.000 0.998 210 Y HN 0.017 nan 8.280 nan 0.000 0.532 211 F N 0.343 120.304 119.950 0.018 0.000 2.102 211 F HA -0.234 4.294 4.527 0.001 0.000 0.298 211 F C 2.418 178.256 175.800 0.063 0.000 1.105 211 F CA 1.713 59.760 58.000 0.079 0.000 1.239 211 F CB -0.600 38.497 39.000 0.163 0.000 0.991 211 F HN -0.141 nan 8.300 nan 0.000 0.474 212 S N 0.129 116.042 115.700 0.355 0.000 2.359 212 S HA -0.278 4.193 4.470 0.001 0.000 0.224 212 S C 1.951 176.544 174.600 -0.011 0.000 1.035 212 S CA 1.782 60.089 58.200 0.177 0.000 1.018 212 S CB -0.429 62.849 63.200 0.130 0.000 0.876 212 S HN 0.325 nan 8.310 nan 0.000 0.448 213 K N 1.749 122.110 120.400 -0.064 0.000 2.057 213 K HA 0.068 4.389 4.320 0.001 0.000 0.206 213 K C 1.970 178.448 176.600 -0.203 0.000 1.050 213 K CA 1.375 57.591 56.287 -0.118 0.000 0.935 213 K CB -0.567 31.856 32.500 -0.128 0.000 0.715 213 K HN 0.242 nan 8.250 nan 0.000 0.439 214 A N -0.593 122.008 122.820 -0.365 0.000 1.897 214 A HA -0.056 4.264 4.320 0.001 0.000 0.215 214 A C 1.302 178.453 177.584 -0.722 0.000 1.181 214 A CA 1.223 52.869 52.037 -0.652 0.000 0.620 214 A CB -0.556 17.790 19.000 -1.091 0.000 0.821 214 A HN 0.429 nan 8.150 nan 0.000 0.443 215 Y N -0.705 119.449 120.300 -0.244 0.000 2.485 215 Y HA 0.417 4.968 4.550 0.002 0.000 0.260 215 Y C 1.587 177.426 175.900 -0.102 0.000 1.173 215 Y CA -0.599 57.374 58.100 -0.212 0.000 1.252 215 Y CB -0.405 37.786 38.460 -0.449 0.000 1.123 215 Y HN 0.393 nan 8.280 nan 0.000 0.524 216 G N 1.038 109.822 108.800 -0.027 0.000 2.246 216 G HA2 -0.219 3.742 3.960 0.001 0.000 0.273 216 G HA3 -0.219 3.742 3.960 0.001 0.000 0.273 216 G C -0.453 174.437 174.900 -0.017 0.000 1.055 216 G CA 0.467 45.563 45.100 -0.006 0.000 0.851 216 G HN 0.374 nan 8.290 nan 0.000 0.500 217 V N 0.517 120.404 119.914 -0.044 0.000 2.409 217 V HA 0.710 4.830 4.120 0.001 0.000 0.290 217 V C -2.111 173.967 176.094 -0.026 0.000 1.017 217 V CA -2.191 60.057 62.300 -0.087 0.000 0.841 217 V CB 2.082 33.733 31.823 -0.286 0.000 1.003 217 V HN 0.093 nan 8.190 nan 0.000 0.426 218 P HA 0.264 nan 4.420 nan 0.000 0.269 218 P C -0.784 176.496 177.300 -0.034 0.000 1.217 218 P CA 0.262 63.349 63.100 -0.021 0.000 0.783 218 P CB 0.576 32.256 31.700 -0.033 0.000 0.898 219 S N -0.617 115.074 115.700 -0.015 0.000 2.588 219 S HA 0.895 5.366 4.470 0.001 0.000 0.275 219 S C -1.260 173.317 174.600 -0.039 0.000 1.130 219 S CA -0.793 57.383 58.200 -0.039 0.000 0.855 219 S CB 2.000 65.206 63.200 0.010 0.000 1.116 219 S HN 0.614 nan 8.310 nan 0.000 0.472 220 A N 0.935 123.706 122.820 -0.081 0.000 2.566 220 A HA 0.967 5.288 4.320 0.001 0.000 0.292 220 A C -1.465 176.046 177.584 -0.122 0.000 1.112 220 A CA -0.927 50.995 52.037 -0.192 0.000 0.707 220 A CB 1.065 19.938 19.000 -0.211 0.000 1.302 220 A HN 1.794 nan 8.150 nan 0.000 0.409 221 Y N -2.114 118.126 120.300 -0.100 0.000 2.728 221 Y HA 0.704 5.254 4.550 0.001 0.000 0.330 221 Y C 0.219 176.036 175.900 -0.138 0.000 1.234 221 Y CA -1.089 56.913 58.100 -0.162 0.000 1.070 221 Y CB 0.378 38.731 38.460 -0.179 0.000 1.300 221 Y HN 0.388 nan 8.280 nan 0.000 0.467 222 I N -0.586 120.013 120.570 0.049 0.000 2.385 222 I HA 0.049 4.220 4.170 0.001 0.000 0.244 222 I C -0.282 176.053 176.117 0.364 0.000 1.089 222 I CA 0.890 62.249 61.300 0.099 0.000 1.410 222 I CB 0.062 38.057 38.000 -0.008 0.000 1.117 222 I HN 0.702 nan 8.210 nan 0.000 0.429 223 W N 0.452 121.894 121.300 0.236 0.000 2.819 223 W HA 0.510 5.171 4.660 0.001 0.000 0.337 223 W C 0.637 177.019 176.519 -0.228 0.000 1.077 223 W CA -0.883 56.517 57.345 0.093 0.000 1.226 223 W CB 0.654 30.131 29.460 0.028 0.000 1.419 223 W HN -0.098 nan 8.180 nan 0.000 0.502 224 E N 1.945 122.007 120.200 -0.229 0.000 2.072 224 E HA -0.076 4.274 4.350 0.001 0.000 0.191 224 E C -0.154 176.307 176.600 -0.232 0.000 0.985 224 E CA 0.909 56.854 56.400 -0.758 0.000 0.801 224 E CB 0.337 29.752 29.700 -0.476 0.000 0.750 224 E HN 0.553 nan 8.360 nan 0.000 0.452 225 I N -0.216 120.403 120.570 0.082 0.000 2.722 225 I HA 0.133 4.304 4.170 0.001 0.000 0.295 225 I C -0.055 176.153 176.117 0.151 0.000 1.161 225 I CA -0.797 60.581 61.300 0.130 0.000 1.032 225 I CB 1.641 39.717 38.000 0.127 0.000 1.244 225 I HN -0.140 nan 8.210 nan 0.000 0.421 226 N N 2.527 121.182 118.700 -0.075 0.000 2.192 226 N HA -0.179 4.562 4.740 0.001 0.000 0.188 226 N C 1.569 176.998 175.510 -0.135 0.000 1.013 226 N CA 2.042 55.025 53.050 -0.111 0.000 0.863 226 N CB -0.407 37.923 38.487 -0.261 0.000 0.990 226 N HN 0.839 nan 8.380 nan 0.000 0.430 227 T N -1.801 112.717 114.554 -0.061 0.000 2.929 227 T HA -0.069 4.282 4.350 0.001 0.000 0.271 227 T C 0.862 175.547 174.700 -0.024 0.000 1.085 227 T CA 0.613 62.722 62.100 0.015 0.000 1.125 227 T CB -0.175 68.753 68.868 0.101 0.000 0.874 227 T HN 0.356 nan 8.240 nan 0.000 0.494 228 E N 1.873 122.051 120.200 -0.038 0.000 3.570 228 E HA 0.221 4.572 4.350 0.001 0.000 0.298 228 E C 0.049 176.563 176.600 -0.143 0.000 1.489 228 E CA -0.658 55.715 56.400 -0.045 0.000 1.457 228 E CB 0.163 29.871 29.700 0.014 0.000 1.247 228 E HN 0.615 nan 8.360 nan 0.000 0.778 229 E N 1.131 121.259 120.200 -0.119 0.000 2.392 229 E HA -0.024 4.327 4.350 0.001 0.000 0.264 229 E C -0.376 176.008 176.600 -0.359 0.000 1.024 229 E CA -0.067 56.234 56.400 -0.165 0.000 0.903 229 E CB 0.121 29.779 29.700 -0.071 0.000 0.963 229 E HN 0.402 nan 8.360 nan 0.000 0.432 230 E N 1.930 121.883 120.200 -0.412 0.000 2.506 230 E HA 0.129 4.480 4.350 0.001 0.000 0.210 230 E C 0.476 176.752 176.600 -0.541 0.000 1.325 230 E CA 0.203 56.227 56.400 -0.626 0.000 1.273 230 E CB -0.609 28.886 29.700 -0.340 0.000 1.276 230 E HN 0.781 nan 8.360 nan 0.000 0.442 231 G N 1.046 109.677 108.800 -0.283 0.000 2.520 231 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 231 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 231 G C 0.220 175.173 174.900 0.090 0.000 1.140 231 G CA -0.051 45.149 45.100 0.168 0.000 1.012 231 G HN 0.581 nan 8.290 nan 0.000 0.511 232 T N -1.610 112.987 114.554 0.071 0.000 2.766 232 T HA 0.587 4.938 4.350 0.001 0.000 0.295 232 T C -0.513 174.229 174.700 0.070 0.000 1.024 232 T CA -0.637 61.492 62.100 0.049 0.000 1.018 232 T CB 1.591 70.481 68.868 0.038 0.000 1.002 232 T HN -0.014 nan 8.240 nan 0.000 0.532 233 P HA -0.057 nan 4.420 nan 0.000 0.216 233 P C 1.497 178.827 177.300 0.050 0.000 1.150 233 P CA 0.975 64.103 63.100 0.047 0.000 0.837 233 P CB 0.058 31.777 31.700 0.032 0.000 0.786 234 E N 0.209 120.438 120.200 0.049 0.000 2.051 234 E HA -0.224 4.126 4.350 0.001 0.000 0.192 234 E C 2.114 178.754 176.600 0.066 0.000 0.991 234 E CA 1.566 57.996 56.400 0.050 0.000 0.799 234 E CB -0.754 28.973 29.700 0.046 0.000 0.748 234 E HN 0.213 nan 8.360 nan 0.000 0.449 235 Q N -0.276 119.581 119.800 0.095 0.000 2.084 235 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 235 Q C 2.337 178.404 176.000 0.112 0.000 0.978 235 Q CA 1.700 57.583 55.803 0.132 0.000 0.844 235 Q CB -0.161 28.705 28.738 0.213 0.000 0.898 235 Q HN 0.391 nan 8.270 nan 0.000 0.426 236 I N 0.778 121.411 120.570 0.104 0.000 2.179 236 I HA -0.293 3.877 4.170 0.001 0.000 0.242 236 I C 2.537 178.680 176.117 0.043 0.000 1.088 236 I CA 1.106 62.452 61.300 0.077 0.000 1.357 236 I CB -0.295 37.752 38.000 0.078 0.000 1.051 236 I HN 0.159 nan 8.210 nan 0.000 0.409 237 K N 0.704 121.127 120.400 0.039 0.000 2.057 237 K HA -0.187 4.133 4.320 0.001 0.000 0.207 237 K C 2.030 178.638 176.600 0.014 0.000 1.049 237 K CA 2.001 58.301 56.287 0.022 0.000 0.931 237 K CB -0.185 32.328 32.500 0.022 0.000 0.714 237 K HN 0.230 nan 8.250 nan 0.000 0.440 238 T N 2.119 116.685 114.554 0.020 0.000 2.720 238 T HA -0.170 4.180 4.350 0.001 0.000 0.268 238 T C 1.728 176.416 174.700 -0.019 0.000 1.037 238 T CA 1.408 63.511 62.100 0.005 0.000 1.144 238 T CB -0.186 68.694 68.868 0.019 0.000 0.864 238 T HN 0.185 nan 8.240 nan 0.000 0.444 239 L N 1.084 122.297 121.223 -0.018 0.000 2.072 239 L HA 0.046 4.387 4.340 0.001 0.000 0.205 239 L C 2.428 179.274 176.870 -0.041 0.000 1.079 239 L CA 1.294 56.105 54.840 -0.048 0.000 0.752 239 L CB -0.695 41.336 42.059 -0.047 0.000 0.906 239 L HN 0.053 nan 8.230 nan 0.000 0.436 240 V N 0.106 120.007 119.914 -0.022 0.000 2.287 240 V HA -0.286 3.834 4.120 0.001 0.000 0.248 240 V C 2.633 178.712 176.094 -0.025 0.000 1.053 240 V CA 2.054 64.341 62.300 -0.021 0.000 1.027 240 V CB -0.657 31.161 31.823 -0.009 0.000 0.646 240 V HN 0.493 nan 8.190 nan 0.000 0.447 241 E N 0.157 120.345 120.200 -0.020 0.000 2.077 241 E HA -0.247 4.104 4.350 0.001 0.000 0.193 241 E C 2.251 178.833 176.600 -0.030 0.000 0.989 241 E CA 1.300 57.687 56.400 -0.021 0.000 0.800 241 E CB -0.252 29.438 29.700 -0.016 0.000 0.746 241 E HN 0.623 nan 8.360 nan 0.000 0.452 242 K N 0.684 121.060 120.400 -0.041 0.000 2.026 242 K HA -0.075 4.246 4.320 0.001 0.000 0.208 242 K C 2.401 178.970 176.600 -0.051 0.000 1.048 242 K CA 0.907 57.162 56.287 -0.052 0.000 0.929 242 K CB -0.214 32.240 32.500 -0.076 0.000 0.713 242 K HN 0.076 nan 8.250 nan 0.000 0.439 243 L N 0.679 121.871 121.223 -0.052 0.000 2.131 243 L HA -0.164 4.177 4.340 0.001 0.000 0.210 243 L C 2.391 179.237 176.870 -0.041 0.000 1.092 243 L CA 1.159 55.968 54.840 -0.051 0.000 0.759 243 L CB -0.352 41.675 42.059 -0.053 0.000 0.903 243 L HN 0.176 nan 8.230 nan 0.000 0.435 244 R N -0.219 120.261 120.500 -0.034 0.000 2.193 244 R HA -0.136 4.204 4.340 0.001 0.000 0.229 244 R C 1.597 177.881 176.300 -0.027 0.000 1.110 244 R CA 0.732 56.816 56.100 -0.028 0.000 0.988 244 R CB -0.021 30.265 30.300 -0.022 0.000 0.871 244 R HN 0.399 nan 8.270 nan 0.000 0.458 245 Q N -0.062 119.721 119.800 -0.029 0.000 2.320 245 Q HA 0.043 4.384 4.340 0.001 0.000 0.201 245 Q C 0.694 176.676 176.000 -0.029 0.000 0.910 245 Q CA 0.440 56.227 55.803 -0.027 0.000 0.946 245 Q CB 0.672 29.394 28.738 -0.027 0.000 1.062 245 Q HN 0.303 nan 8.270 nan 0.000 0.503 246 T N -2.981 111.553 114.554 -0.033 0.000 2.883 246 T HA 0.505 4.856 4.350 0.001 0.000 0.284 246 T C 0.397 175.078 174.700 -0.032 0.000 1.041 246 T CA -0.822 61.258 62.100 -0.033 0.000 1.007 246 T CB 1.727 70.571 68.868 -0.040 0.000 1.220 246 T HN -0.230 nan 8.240 nan 0.000 0.552 247 K N 1.017 121.398 120.400 -0.031 0.000 2.593 247 K HA 0.312 4.632 4.320 0.001 0.000 0.208 247 K C -0.117 176.461 176.600 -0.036 0.000 1.051 247 K CA -0.291 55.978 56.287 -0.030 0.000 1.111 247 K CB 0.343 32.828 32.500 -0.025 0.000 0.849 247 K HN 0.465 nan 8.250 nan 0.000 0.479 248 V N 4.668 124.557 119.914 -0.042 0.000 2.493 248 V HA -0.024 4.096 4.120 0.001 0.000 0.292 248 V C -0.941 175.116 176.094 -0.061 0.000 1.016 248 V CA -0.402 61.869 62.300 -0.049 0.000 1.097 248 V CB 0.754 32.544 31.823 -0.056 0.000 0.947 248 V HN 0.186 nan 8.190 nan 0.000 0.479 249 P HA 0.090 nan 4.420 nan 0.000 0.234 249 P C 0.217 177.448 177.300 -0.115 0.000 1.175 249 P CA 0.302 63.355 63.100 -0.078 0.000 0.801 249 P CB 0.809 32.466 31.700 -0.071 0.000 0.891 250 S N -0.675 114.923 115.700 -0.170 0.000 2.564 250 S HA 0.585 5.056 4.470 0.001 0.000 0.274 250 S C -0.544 173.811 174.600 -0.408 0.000 1.124 250 S CA -0.634 57.388 58.200 -0.298 0.000 0.869 250 S CB 1.584 64.519 63.200 -0.442 0.000 1.105 250 S HN -0.111 nan 8.310 nan 0.000 0.472 251 L N 1.283 122.218 121.223 -0.480 0.000 2.303 251 L HA 0.743 5.083 4.340 0.001 0.000 0.266 251 L C -1.415 175.025 176.870 -0.717 0.000 1.011 251 L CA -0.789 53.798 54.840 -0.420 0.000 0.818 251 L CB 1.009 42.945 42.059 -0.205 0.000 1.326 251 L HN 0.552 nan 8.230 nan 0.000 0.435 252 F N 0.170 120.064 119.950 -0.092 0.000 2.576 252 F HA 0.669 5.196 4.527 0.001 0.000 0.313 252 F C -0.290 175.453 175.800 -0.096 0.000 1.078 252 F CA -0.876 57.071 58.000 -0.090 0.000 0.921 252 F CB 2.157 41.065 39.000 -0.153 0.000 1.232 252 F HN -0.016 nan 8.300 nan 0.000 0.459 253 V N 2.210 122.182 119.914 0.097 0.000 2.638 253 V HA 0.508 4.629 4.120 0.001 0.000 0.306 253 V C -0.934 175.171 176.094 0.019 0.000 1.052 253 V CA -0.557 61.762 62.300 0.030 0.000 0.885 253 V CB 1.954 33.783 31.823 0.010 0.000 0.999 253 V HN 0.777 nan 8.190 nan 0.000 0.424 254 E N 2.689 122.902 120.200 0.022 0.000 2.373 254 E HA 0.239 4.589 4.350 0.001 0.000 0.263 254 E C 1.131 177.731 176.600 0.001 0.000 1.073 254 E CA 0.496 56.908 56.400 0.021 0.000 0.894 254 E CB 1.072 30.826 29.700 0.090 0.000 1.008 254 E HN 0.807 nan 8.360 nan 0.000 0.420 255 S N 0.362 116.030 115.700 -0.054 0.000 2.481 255 S HA -0.127 4.344 4.470 0.001 0.000 0.231 255 S C 1.298 175.959 174.600 0.102 0.000 0.996 255 S CA 0.859 59.058 58.200 -0.003 0.000 0.942 255 S CB -0.192 63.023 63.200 0.025 0.000 0.768 255 S HN 0.417 nan 8.310 nan 0.000 0.520 256 S N 0.693 116.481 115.700 0.147 0.000 2.575 256 S HA 0.507 4.978 4.470 0.001 0.000 0.237 256 S C 0.246 174.965 174.600 0.198 0.000 0.975 256 S CA -0.142 58.164 58.200 0.177 0.000 0.960 256 S CB -0.183 63.147 63.200 0.216 0.000 0.822 256 S HN 0.746 nan 8.310 nan 0.000 0.472 257 V N -2.088 117.942 119.914 0.195 0.000 3.074 257 V HA 0.638 4.758 4.120 0.001 0.000 0.314 257 V C -0.791 175.420 176.094 0.194 0.000 1.117 257 V CA -1.194 61.256 62.300 0.250 0.000 1.014 257 V CB 1.313 33.371 31.823 0.390 0.000 1.057 257 V HN 0.106 nan 8.190 nan 0.000 0.438 258 D N 1.996 122.516 120.400 0.199 0.000 2.450 258 D HA 0.078 4.719 4.640 0.001 0.000 0.247 258 D C 0.689 177.092 176.300 0.173 0.000 1.162 258 D CA 0.465 54.554 54.000 0.149 0.000 0.879 258 D CB 1.351 42.218 40.800 0.113 0.000 1.163 258 D HN 0.849 nan 8.370 nan 0.000 0.472 259 D N 2.868 123.336 120.400 0.115 0.000 2.340 259 D HA -0.046 4.595 4.640 0.001 0.000 0.220 259 D C 1.545 177.898 176.300 0.088 0.000 1.039 259 D CA 0.066 54.122 54.000 0.094 0.000 0.866 259 D CB -0.041 40.792 40.800 0.055 0.000 0.913 259 D HN 0.256 nan 8.370 nan 0.000 0.523 260 R N 0.707 121.264 120.500 0.094 0.000 2.080 260 R HA -0.046 4.295 4.340 0.001 0.000 0.236 260 R C -0.543 175.813 176.300 0.093 0.000 1.137 260 R CA 1.718 57.865 56.100 0.078 0.000 0.943 260 R CB -1.283 29.056 30.300 0.066 0.000 0.846 260 R HN 0.268 nan 8.270 nan 0.000 0.431 261 P HA -0.200 nan 4.420 nan 0.000 0.214 261 P C 1.099 178.460 177.300 0.102 0.000 1.163 261 P CA 1.343 64.545 63.100 0.170 0.000 0.889 261 P CB -0.004 31.911 31.700 0.359 0.000 0.790 262 M N -0.676 118.968 119.600 0.073 0.000 2.175 262 M HA -0.114 4.366 4.480 0.001 0.000 0.264 262 M C 1.707 178.011 176.300 0.007 0.000 1.063 262 M CA 1.829 57.138 55.300 0.015 0.000 1.119 262 M CB -0.798 31.794 32.600 -0.013 0.000 1.377 262 M HN -0.264 nan 8.290 nan 0.000 0.415 263 K N -1.223 119.188 120.400 0.019 0.000 2.063 263 K HA -0.125 4.196 4.320 0.001 0.000 0.208 263 K C 1.780 178.385 176.600 0.009 0.000 1.048 263 K CA 1.932 58.224 56.287 0.008 0.000 0.928 263 K CB -0.423 32.086 32.500 0.015 0.000 0.713 263 K HN 0.392 nan 8.250 nan 0.000 0.442 264 T N 0.889 115.457 114.554 0.023 0.000 2.746 264 T HA -0.112 4.239 4.350 0.001 0.000 0.267 264 T C 2.001 176.708 174.700 0.011 0.000 1.039 264 T CA 1.179 63.291 62.100 0.021 0.000 1.142 264 T CB -0.215 68.674 68.868 0.035 0.000 0.866 264 T HN -0.056 nan 8.240 nan 0.000 0.444 265 V N 1.432 121.353 119.914 0.011 0.000 2.287 265 V HA -0.194 3.927 4.120 0.001 0.000 0.248 265 V C 2.761 178.843 176.094 -0.019 0.000 1.053 265 V CA 2.074 64.372 62.300 -0.004 0.000 1.027 265 V CB -0.877 30.940 31.823 -0.010 0.000 0.646 265 V HN 0.542 nan 8.190 nan 0.000 0.447 266 S N -0.829 114.856 115.700 -0.025 0.000 2.359 266 S HA -0.345 4.125 4.470 0.001 0.000 0.224 266 S C 2.126 176.710 174.600 -0.027 0.000 1.035 266 S CA 2.402 60.581 58.200 -0.036 0.000 1.018 266 S CB -0.321 62.854 63.200 -0.042 0.000 0.876 266 S HN 0.702 nan 8.310 nan 0.000 0.448 267 Q N 0.052 119.842 119.800 -0.016 0.000 2.084 267 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 267 Q C 1.265 177.259 176.000 -0.011 0.000 0.978 267 Q CA 1.990 57.786 55.803 -0.012 0.000 0.844 267 Q CB -0.229 28.506 28.738 -0.004 0.000 0.898 267 Q HN 0.508 nan 8.270 nan 0.000 0.426 268 D N -0.571 119.824 120.400 -0.009 0.000 2.269 268 D HA -0.082 4.558 4.640 0.001 0.000 0.208 268 D C 1.640 177.932 176.300 -0.014 0.000 0.963 268 D CA 1.646 55.641 54.000 -0.008 0.000 0.864 268 D CB 0.057 40.855 40.800 -0.004 0.000 0.936 268 D HN 0.494 nan 8.370 nan 0.000 0.505 269 T N -3.062 111.480 114.554 -0.021 0.000 3.022 269 T HA 0.034 4.385 4.350 0.001 0.000 0.250 269 T C 0.740 175.424 174.700 -0.028 0.000 1.060 269 T CA -0.154 61.931 62.100 -0.026 0.000 1.013 269 T CB 0.315 69.162 68.868 -0.035 0.000 0.982 269 T HN -0.143 nan 8.240 nan 0.000 0.508 270 N N 0.743 119.427 118.700 -0.027 0.000 2.800 270 N HA -0.119 4.622 4.740 0.001 0.000 0.250 270 N C -0.695 174.794 175.510 -0.035 0.000 1.078 270 N CA 0.666 53.700 53.050 -0.027 0.000 0.804 270 N CB -1.945 36.529 38.487 -0.022 0.000 1.135 270 N HN 0.585 nan 8.380 nan 0.000 0.565 271 I N 1.789 122.331 120.570 -0.046 0.000 2.315 271 I HA 0.280 4.450 4.170 0.001 0.000 0.291 271 I C -1.906 174.169 176.117 -0.071 0.000 1.006 271 I CA -1.780 59.483 61.300 -0.061 0.000 1.265 271 I CB 1.380 39.336 38.000 -0.075 0.000 1.387 271 I HN -0.218 nan 8.210 nan 0.000 0.475 272 P HA 0.193 nan 4.420 nan 0.000 0.274 272 P C -0.424 176.807 177.300 -0.114 0.000 1.231 272 P CA -0.151 62.907 63.100 -0.070 0.000 0.790 272 P CB 0.851 32.525 31.700 -0.043 0.000 0.951 273 I N 2.752 123.255 120.570 -0.112 0.000 2.308 273 I HA 0.034 4.205 4.170 0.001 0.000 0.293 273 I C 1.591 177.617 176.117 -0.153 0.000 1.078 273 I CA -0.234 60.972 61.300 -0.157 0.000 1.292 273 I CB 0.120 38.057 38.000 -0.104 0.000 1.423 273 I HN 0.400 nan 8.210 nan 0.000 0.493 274 Y N 7.422 127.491 120.300 -0.385 0.000 2.220 274 Y HA 0.148 4.698 4.550 0.001 0.000 0.291 274 Y C 0.948 176.785 175.900 -0.104 0.000 1.129 274 Y CA 1.000 58.935 58.100 -0.273 0.000 1.161 274 Y CB 0.349 38.579 38.460 -0.382 0.000 0.997 274 Y HN 0.586 nan 8.280 nan 0.000 0.522 275 A N -0.174 122.620 122.820 -0.044 0.000 2.601 275 A HA 0.361 4.682 4.320 0.001 0.000 0.291 275 A C -1.482 176.183 177.584 0.136 0.000 1.075 275 A CA -0.794 51.263 52.037 0.033 0.000 0.671 275 A CB 0.671 19.771 19.000 0.166 0.000 1.277 275 A HN 0.200 nan 8.150 nan 0.000 0.417 276 Q N 1.112 120.961 119.800 0.082 0.000 2.286 276 Q HA 0.589 4.930 4.340 0.001 0.000 0.257 276 Q C -0.503 175.467 176.000 -0.051 0.000 0.941 276 Q CA -0.327 55.472 55.803 -0.007 0.000 0.912 276 Q CB 0.339 29.029 28.738 -0.081 0.000 1.192 276 Q HN 0.737 nan 8.270 nan 0.000 0.410 277 I N -0.756 119.733 120.570 -0.135 0.000 3.237 277 I HA 0.615 4.786 4.170 0.001 0.000 0.308 277 I C -1.141 174.648 176.117 -0.547 0.000 1.093 277 I CA -1.390 59.799 61.300 -0.185 0.000 1.001 277 I CB 1.415 39.453 38.000 0.064 0.000 1.245 277 I HN 0.398 nan 8.210 nan 0.000 0.485 278 F N 0.476 120.557 119.950 0.218 0.000 2.449 278 F HA 0.529 5.057 4.527 0.001 0.000 0.342 278 F C 0.933 176.859 175.800 0.210 0.000 1.127 278 F CA -0.293 57.811 58.000 0.173 0.000 0.975 278 F CB 1.939 41.007 39.000 0.113 0.000 1.146 278 F HN 0.721 nan 8.300 nan 0.000 0.444 279 T N -2.865 111.911 114.554 0.371 0.000 3.447 279 T HA 0.090 4.441 4.350 0.001 0.000 0.218 279 T C 0.821 175.886 174.700 0.607 0.000 0.972 279 T CA 0.124 62.445 62.100 0.368 0.000 1.264 279 T CB -0.131 68.867 68.868 0.218 0.000 1.284 279 T HN 0.263 nan 8.240 nan 0.000 0.361 280 D N 1.735 122.436 120.400 0.503 0.000 2.328 280 D HA 0.410 5.051 4.640 0.001 0.000 0.226 280 D C 0.223 176.635 176.300 0.186 0.000 1.066 280 D CA 0.287 54.555 54.000 0.447 0.000 0.861 280 D CB 0.636 41.715 40.800 0.465 0.000 0.912 280 D HN 0.374 nan 8.370 nan 0.000 0.521 281 S N -0.224 115.599 115.700 0.205 0.000 2.565 281 S HA 0.488 4.958 4.470 0.001 0.000 0.269 281 S C -0.655 174.024 174.600 0.132 0.000 1.153 281 S CA -0.974 57.293 58.200 0.110 0.000 0.835 281 S CB 0.950 64.230 63.200 0.134 0.000 1.122 281 S HN 0.121 nan 8.310 nan 0.000 0.462 282 I N 1.707 122.268 120.570 -0.014 0.000 3.156 282 I HA 0.822 4.992 4.170 0.001 0.000 0.306 282 I C 0.514 176.493 176.117 -0.231 0.000 1.048 282 I CA -0.956 60.233 61.300 -0.183 0.000 1.207 282 I CB 0.471 38.380 38.000 -0.151 0.000 1.456 282 I HN 0.687 nan 8.210 nan 0.000 0.616 283 A N 1.947 124.431 122.820 -0.561 0.000 2.313 283 A HA 0.272 4.593 4.320 0.001 0.000 0.261 283 A C 0.176 177.685 177.584 -0.124 0.000 1.090 283 A CA -0.555 51.297 52.037 -0.308 0.000 0.807 283 A CB 0.054 18.748 19.000 -0.510 0.000 1.055 283 A HN 0.816 nan 8.150 nan 0.000 0.492 284 E N 0.737 120.921 120.200 -0.028 0.000 2.415 284 E HA -0.014 4.337 4.350 0.001 0.000 0.262 284 E C 0.036 176.613 176.600 -0.038 0.000 1.038 284 E CA -0.033 56.356 56.400 -0.019 0.000 0.921 284 E CB 0.353 30.060 29.700 0.012 0.000 0.950 284 E HN 0.652 nan 8.360 nan 0.000 0.438 285 Q N 0.644 120.426 119.800 -0.030 0.000 2.320 285 Q HA -0.012 4.328 4.340 0.001 0.000 0.311 285 Q C 0.722 176.711 176.000 -0.018 0.000 1.083 285 Q CA 1.120 56.907 55.803 -0.027 0.000 1.001 285 Q CB -0.069 28.659 28.738 -0.016 0.000 1.074 285 Q HN 0.819 nan 8.270 nan 0.000 0.379 286 G N 3.236 112.024 108.800 -0.021 0.000 2.213 286 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 286 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 286 G C -0.220 174.674 174.900 -0.009 0.000 0.991 286 G CA 0.025 45.120 45.100 -0.009 0.000 0.629 286 G HN 0.535 nan 8.290 nan 0.000 0.517 287 K N 0.879 121.265 120.400 -0.024 0.000 2.106 287 K HA 0.477 4.797 4.320 0.001 0.000 0.246 287 K C 0.260 176.826 176.600 -0.057 0.000 0.987 287 K CA -0.784 55.490 56.287 -0.021 0.000 0.904 287 K CB 1.368 33.862 32.500 -0.010 0.000 1.071 287 K HN 0.381 nan 8.250 nan 0.000 0.453 288 E N -0.259 119.919 120.200 -0.036 0.000 2.414 288 E HA 0.090 4.440 4.350 0.001 0.000 0.263 288 E C 0.482 176.921 176.600 -0.268 0.000 1.000 288 E CA 0.973 57.338 56.400 -0.057 0.000 0.914 288 E CB 0.066 29.803 29.700 0.061 0.000 0.948 288 E HN 0.742 nan 8.360 nan 0.000 0.444 289 G N 4.072 112.698 108.800 -0.291 0.000 2.157 289 G HA2 -0.247 3.714 3.960 0.001 0.000 0.239 289 G HA3 -0.247 3.714 3.960 0.001 0.000 0.239 289 G C 0.086 174.653 174.900 -0.554 0.000 0.982 289 G CA 0.240 44.988 45.100 -0.587 0.000 0.650 289 G HN 0.768 nan 8.290 nan 0.000 0.527 290 D N 0.754 120.974 120.400 -0.299 0.000 2.856 290 D HA 0.422 5.063 4.640 0.001 0.000 0.242 290 D C 0.642 176.876 176.300 -0.110 0.000 1.226 290 D CA 0.577 54.455 54.000 -0.203 0.000 0.855 290 D CB -0.601 40.125 40.800 -0.123 0.000 1.065 290 D HN 1.164 nan 8.370 nan 0.000 0.462 291 S N -1.907 113.736 115.700 -0.095 0.000 2.595 291 S HA 0.186 4.657 4.470 0.001 0.000 0.270 291 S C 0.123 174.764 174.600 0.068 0.000 1.145 291 S CA -0.955 57.257 58.200 0.019 0.000 0.825 291 S CB 0.434 63.683 63.200 0.081 0.000 1.107 291 S HN -0.019 nan 8.310 nan 0.000 0.461 292 Y N 1.463 121.795 120.300 0.053 0.000 2.114 292 Y HA -0.095 4.456 4.550 0.001 0.000 0.284 292 Y C 2.107 178.074 175.900 0.111 0.000 1.143 292 Y CA 2.217 60.356 58.100 0.065 0.000 1.135 292 Y CB -0.843 37.675 38.460 0.095 0.000 0.980 292 Y HN 0.867 nan 8.280 nan 0.000 0.499 293 Y N 0.933 121.168 120.300 -0.107 0.000 2.081 293 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 293 Y C 2.907 178.709 175.900 -0.164 0.000 1.163 293 Y CA 2.795 60.769 58.100 -0.211 0.000 1.135 293 Y CB -0.825 37.616 38.460 -0.032 0.000 0.970 293 Y HN 0.300 nan 8.280 nan 0.000 0.498 294 S N 0.347 116.090 115.700 0.073 0.000 2.428 294 S HA -0.239 4.231 4.470 0.001 0.000 0.230 294 S C 2.026 176.586 174.600 -0.067 0.000 1.014 294 S CA 1.093 59.301 58.200 0.013 0.000 0.957 294 S CB -0.945 62.310 63.200 0.093 0.000 0.784 294 S HN 0.723 nan 8.310 nan 0.000 0.499 295 M N -0.134 119.385 119.600 -0.134 0.000 2.175 295 M HA 0.050 4.531 4.480 0.001 0.000 0.264 295 M C 2.093 178.436 176.300 0.072 0.000 1.063 295 M CA 1.402 56.651 55.300 -0.084 0.000 1.119 295 M CB -0.590 31.928 32.600 -0.137 0.000 1.377 295 M HN 0.150 nan 8.290 nan 0.000 0.415 296 M N 1.173 120.690 119.600 -0.138 0.000 2.156 296 M HA -0.041 4.440 4.480 0.001 0.000 0.264 296 M C 2.272 178.500 176.300 -0.121 0.000 1.067 296 M CA 1.744 56.960 55.300 -0.141 0.000 1.131 296 M CB -1.139 31.227 32.600 -0.389 0.000 1.368 296 M HN 0.440 nan 8.290 nan 0.000 0.416 297 K N -0.441 119.802 120.400 -0.262 0.000 2.026 297 K HA -0.230 4.090 4.320 0.001 0.000 0.208 297 K C 2.153 178.743 176.600 -0.016 0.000 1.048 297 K CA 1.517 57.670 56.287 -0.223 0.000 0.929 297 K CB -0.401 31.906 32.500 -0.321 0.000 0.713 297 K HN 0.193 nan 8.250 nan 0.000 0.439 298 Y N 1.836 122.115 120.300 -0.035 0.000 2.097 298 Y HA -0.312 4.239 4.550 0.001 0.000 0.282 298 Y C 1.904 177.867 175.900 0.105 0.000 1.152 298 Y CA 2.139 60.283 58.100 0.074 0.000 1.136 298 Y CB -0.382 38.176 38.460 0.165 0.000 0.975 298 Y HN 0.223 nan 8.280 nan 0.000 0.498 299 N N 0.529 119.410 118.700 0.303 0.000 2.036 299 N HA -0.231 4.510 4.740 0.001 0.000 0.195 299 N C 1.914 177.464 175.510 0.067 0.000 1.037 299 N CA 2.040 55.201 53.050 0.185 0.000 0.855 299 N CB -0.826 37.809 38.487 0.246 0.000 1.033 299 N HN 0.419 nan 8.380 nan 0.000 0.423 300 L N 0.781 122.078 121.223 0.123 0.000 2.013 300 L HA -0.217 4.124 4.340 0.001 0.000 0.212 300 L C 1.802 178.671 176.870 -0.002 0.000 1.073 300 L CA 1.352 56.273 54.840 0.136 0.000 0.753 300 L CB -0.442 41.593 42.059 -0.039 0.000 0.890 300 L HN 0.096 nan 8.230 nan 0.000 0.432 301 D N -0.349 120.001 120.400 -0.082 0.000 2.084 301 D HA -0.136 4.505 4.640 0.001 0.000 0.196 301 D C 2.268 178.520 176.300 -0.081 0.000 0.985 301 D CA 0.975 54.910 54.000 -0.108 0.000 0.826 301 D CB -0.110 40.627 40.800 -0.105 0.000 0.978 301 D HN 0.119 nan 8.370 nan 0.000 0.456 302 K N 0.553 120.868 120.400 -0.141 0.000 2.057 302 K HA -0.031 4.290 4.320 0.001 0.000 0.207 302 K C 2.375 179.022 176.600 0.078 0.000 1.049 302 K CA 0.399 56.681 56.287 -0.008 0.000 0.931 302 K CB -0.449 31.947 32.500 -0.175 0.000 0.714 302 K HN 0.289 nan 8.250 nan 0.000 0.440 303 I N 1.079 121.585 120.570 -0.107 0.000 2.252 303 I HA -0.251 3.920 4.170 0.001 0.000 0.245 303 I C 2.470 178.674 176.117 0.145 0.000 1.102 303 I CA 1.048 62.218 61.300 -0.218 0.000 1.385 303 I CB -0.412 37.358 38.000 -0.384 0.000 1.064 303 I HN 0.044 nan 8.210 nan 0.000 0.414 304 A N 0.675 123.617 122.820 0.203 0.000 1.883 304 A HA -0.251 4.070 4.320 0.001 0.000 0.217 304 A C 2.203 179.774 177.584 -0.021 0.000 1.186 304 A CA 1.911 53.996 52.037 0.080 0.000 0.624 304 A CB -0.624 18.243 19.000 -0.221 0.000 0.822 304 A HN 0.457 nan 8.150 nan 0.000 0.444 305 E N -0.821 119.333 120.200 -0.077 0.000 2.072 305 E HA -0.089 4.262 4.350 0.001 0.000 0.191 305 E C 2.180 178.500 176.600 -0.467 0.000 0.985 305 E CA 0.766 57.058 56.400 -0.181 0.000 0.801 305 E CB -0.402 29.259 29.700 -0.064 0.000 0.750 305 E HN 0.604 nan 8.360 nan 0.000 0.452 306 G N 1.241 109.666 108.800 -0.624 0.000 2.418 306 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 306 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 306 G C 1.493 176.232 174.900 -0.268 0.000 1.158 306 G CA 0.435 45.053 45.100 -0.802 0.000 0.771 306 G HN 0.101 nan 8.290 nan 0.000 0.545 307 L N 0.621 121.829 121.223 -0.026 0.000 2.552 307 L HA 0.199 4.540 4.340 0.001 0.000 0.227 307 L C 2.764 179.618 176.870 -0.026 0.000 1.146 307 L CA 0.399 55.246 54.840 0.011 0.000 0.858 307 L CB 0.062 42.176 42.059 0.092 0.000 0.969 307 L HN 0.309 nan 8.230 nan 0.000 0.451 308 A N -1.113 121.665 122.820 -0.069 0.000 2.308 308 A HA 0.100 4.421 4.320 0.001 0.000 0.217 308 A C 1.130 178.669 177.584 -0.074 0.000 1.216 308 A CA -0.015 51.988 52.037 -0.056 0.000 0.864 308 A CB 0.038 19.005 19.000 -0.054 0.000 0.902 308 A HN 0.032 nan 8.150 nan 0.000 0.499 309 K N 0.000 120.332 120.400 -0.113 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 309 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543