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 1qps_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.606 174.600 0.010 0.000 1.055 17 S CA 0.000 58.211 58.200 0.019 0.000 1.107 17 S CB 0.000 63.214 63.200 0.023 0.000 0.593 18 Q N 3.119 122.920 119.800 0.002 0.000 2.364 18 Q HA 0.284 4.625 4.340 0.001 0.000 0.263 18 Q C 1.214 177.212 176.000 -0.003 0.000 1.276 18 Q CA 1.080 56.886 55.803 0.004 0.000 0.923 18 Q CB -0.673 28.072 28.738 0.012 0.000 1.477 18 Q HN 0.821 nan 8.270 nan 0.000 0.484 19 G N 2.195 111.000 108.800 0.009 0.000 2.698 19 G HA2 -0.443 3.518 3.960 0.001 0.000 0.337 19 G HA3 -0.443 3.518 3.960 0.001 0.000 0.337 19 G C 0.990 175.908 174.900 0.029 0.000 1.196 19 G CA 0.532 45.640 45.100 0.014 0.000 0.965 19 G HN 0.517 nan 8.290 nan 0.000 0.550 20 V N 2.519 122.460 119.914 0.045 0.000 2.515 20 V HA -0.018 4.102 4.120 0.001 0.000 0.250 20 V C 2.721 178.960 176.094 0.241 0.000 1.058 20 V CA 2.614 64.987 62.300 0.121 0.000 1.064 20 V CB -0.450 31.465 31.823 0.154 0.000 0.675 20 V HN 0.850 nan 8.190 nan 0.000 0.461 21 I N -1.531 119.084 120.570 0.074 0.000 3.083 21 I HA 0.103 4.274 4.170 0.001 0.000 0.273 21 I C 2.053 178.265 176.117 0.159 0.000 1.297 21 I CA 1.350 62.669 61.300 0.031 0.000 1.452 21 I CB -0.982 36.734 38.000 -0.473 0.000 1.078 21 I HN 0.206 nan 8.210 nan 0.000 0.484 22 G N 1.722 110.584 108.800 0.103 0.000 2.408 22 G HA2 -0.041 3.920 3.960 0.001 0.000 0.215 22 G HA3 -0.041 3.920 3.960 0.001 0.000 0.215 22 G C 1.406 176.352 174.900 0.076 0.000 1.156 22 G CA 0.522 45.674 45.100 0.087 0.000 0.793 22 G HN 0.369 nan 8.290 nan 0.000 0.535 23 I N 0.318 120.916 120.570 0.046 0.000 2.202 23 I HA -0.004 4.167 4.170 0.001 0.000 0.242 23 I C 2.373 178.426 176.117 -0.107 0.000 1.091 23 I CA 0.853 62.114 61.300 -0.065 0.000 1.368 23 I CB -0.491 37.401 38.000 -0.179 0.000 1.058 23 I HN 0.084 nan 8.210 nan 0.000 0.410 24 F N 0.729 120.632 119.950 -0.078 0.000 2.126 24 F HA -0.191 4.337 4.527 0.001 0.000 0.299 24 F C 2.567 178.186 175.800 -0.302 0.000 1.096 24 F CA 1.704 59.569 58.000 -0.225 0.000 1.255 24 F CB -1.389 37.423 39.000 -0.313 0.000 0.997 24 F HN 0.093 nan 8.300 nan 0.000 0.479 25 G N -0.682 108.173 108.800 0.091 0.000 2.446 25 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 25 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 25 G C 1.326 176.254 174.900 0.047 0.000 1.168 25 G CA 1.288 46.471 45.100 0.138 0.000 0.771 25 G HN 0.315 nan 8.290 nan 0.000 0.551 26 D N -0.894 119.527 120.400 0.034 0.000 2.182 26 D HA -0.157 4.484 4.640 0.001 0.000 0.201 26 D C 1.958 178.232 176.300 -0.043 0.000 0.986 26 D CA 0.663 54.657 54.000 -0.008 0.000 0.847 26 D CB -0.287 40.505 40.800 -0.012 0.000 0.942 26 D HN 0.397 nan 8.370 nan 0.000 0.467 27 Y N 0.551 120.786 120.300 -0.108 0.000 2.181 27 Y HA -0.168 4.383 4.550 0.002 0.000 0.288 27 Y C 2.204 178.105 175.900 0.002 0.000 1.146 27 Y CA 2.047 60.106 58.100 -0.067 0.000 1.164 27 Y CB -0.377 38.004 38.460 -0.131 0.000 0.982 27 Y HN 0.019 nan 8.280 nan 0.000 0.515 28 A N 0.232 123.000 122.820 -0.087 0.000 1.898 28 A HA -0.213 4.108 4.320 0.001 0.000 0.216 28 A C 2.235 179.749 177.584 -0.118 0.000 1.181 28 A CA 1.876 53.850 52.037 -0.106 0.000 0.620 28 A CB -0.738 18.212 19.000 -0.084 0.000 0.819 28 A HN 0.524 nan 8.150 nan 0.000 0.442 29 K N -0.184 120.157 120.400 -0.099 0.000 2.097 29 K HA -0.033 4.288 4.320 0.001 0.000 0.206 29 K C 1.999 178.489 176.600 -0.183 0.000 1.049 29 K CA 1.187 57.417 56.287 -0.094 0.000 0.933 29 K CB -0.326 32.142 32.500 -0.053 0.000 0.717 29 K HN 0.339 nan 8.250 nan 0.000 0.442 30 A N 0.390 123.022 122.820 -0.314 0.000 2.019 30 A HA -0.143 4.178 4.320 0.001 0.000 0.219 30 A C 1.218 178.373 177.584 -0.714 0.000 1.164 30 A CA 1.324 53.045 52.037 -0.526 0.000 0.644 30 A CB -0.444 18.145 19.000 -0.686 0.000 0.805 30 A HN 0.472 nan 8.150 nan 0.000 0.449 31 H N -2.343 116.553 119.070 -0.291 0.000 2.893 31 H HA 0.122 4.679 4.556 0.001 0.000 0.270 31 H C -0.387 174.851 175.328 -0.150 0.000 1.095 31 H CA 0.191 56.097 56.048 -0.236 0.000 1.186 31 H CB 0.224 29.788 29.762 -0.330 0.000 1.562 31 H HN 0.443 nan 8.280 nan 0.000 0.536 32 D N 1.389 121.753 120.400 -0.059 0.000 2.740 32 D HA -0.171 4.470 4.640 0.001 0.000 0.231 32 D C -0.662 175.630 176.300 -0.013 0.000 1.194 32 D CA 0.023 54.006 54.000 -0.028 0.000 0.673 32 D CB -1.170 39.621 40.800 -0.015 0.000 0.995 32 D HN 0.103 nan 8.370 nan 0.000 0.411 33 L N 0.366 121.576 121.223 -0.023 0.000 2.540 33 L HA 0.316 4.657 4.340 0.001 0.000 0.276 33 L C 1.450 178.300 176.870 -0.033 0.000 1.212 33 L CA 0.702 55.526 54.840 -0.026 0.000 0.893 33 L CB -0.097 41.945 42.059 -0.029 0.000 1.138 33 L HN 0.340 nan 8.230 nan 0.000 0.491 34 A N 3.470 126.272 122.820 -0.030 0.000 2.429 34 A HA 0.202 4.523 4.320 0.001 0.000 0.242 34 A C 1.430 178.974 177.584 -0.066 0.000 1.088 34 A CA 0.243 52.256 52.037 -0.041 0.000 0.784 34 A CB 0.234 19.217 19.000 -0.027 0.000 1.038 34 A HN 0.700 nan 8.150 nan 0.000 0.501 35 V N 2.479 122.336 119.914 -0.095 0.000 2.380 35 V HA -0.185 3.936 4.120 0.001 0.000 0.251 35 V C 2.271 178.337 176.094 -0.048 0.000 1.063 35 V CA 3.115 65.346 62.300 -0.115 0.000 1.055 35 V CB -1.171 30.576 31.823 -0.126 0.000 0.657 35 V HN 1.128 nan 8.190 nan 0.000 0.455 36 G N -0.683 108.103 108.800 -0.023 0.000 2.514 36 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 36 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 36 G C 1.430 176.292 174.900 -0.064 0.000 1.198 36 G CA 0.901 46.004 45.100 0.005 0.000 0.780 36 G HN 0.540 nan 8.290 nan 0.000 0.565 37 E N 0.303 120.465 120.200 -0.064 0.000 2.204 37 E HA -0.046 4.305 4.350 0.001 0.000 0.194 37 E C 2.825 179.381 176.600 -0.072 0.000 0.989 37 E CA 0.503 56.852 56.400 -0.086 0.000 0.824 37 E CB -0.289 29.380 29.700 -0.052 0.000 0.756 37 E HN 0.363 nan 8.360 nan 0.000 0.477 38 V N 0.643 120.533 119.914 -0.040 0.000 2.453 38 V HA -0.152 3.969 4.120 0.001 0.000 0.247 38 V C 2.467 178.597 176.094 0.060 0.000 1.048 38 V CA 1.523 63.833 62.300 0.018 0.000 1.049 38 V CB -0.470 31.370 31.823 0.028 0.000 0.672 38 V HN 0.199 nan 8.190 nan 0.000 0.457 39 S N -0.469 115.233 115.700 0.003 0.000 2.399 39 S HA -0.218 4.253 4.470 0.001 0.000 0.231 39 S C 2.022 176.576 174.600 -0.077 0.000 1.022 39 S CA 1.653 59.865 58.200 0.020 0.000 0.983 39 S CB -0.172 63.069 63.200 0.067 0.000 0.803 39 S HN 0.634 nan 8.310 nan 0.000 0.480 40 K N 0.332 120.564 120.400 -0.281 0.000 2.155 40 K HA 0.037 4.358 4.320 0.001 0.000 0.203 40 K C 1.864 178.389 176.600 -0.126 0.000 1.052 40 K CA 0.780 56.844 56.287 -0.371 0.000 0.948 40 K CB -0.216 31.983 32.500 -0.502 0.000 0.728 40 K HN 0.212 nan 8.250 nan 0.000 0.448 41 L N 0.766 121.961 121.223 -0.047 0.000 2.201 41 L HA -0.109 4.232 4.340 0.001 0.000 0.212 41 L C 1.832 178.781 176.870 0.132 0.000 1.105 41 L CA 1.275 56.118 54.840 0.004 0.000 0.775 41 L CB -0.061 41.950 42.059 -0.080 0.000 0.913 41 L HN -0.089 nan 8.230 nan 0.000 0.440 42 V N -0.234 119.837 119.914 0.262 0.000 2.358 42 V HA -0.290 3.831 4.120 0.001 0.000 0.246 42 V C 2.617 178.737 176.094 0.042 0.000 1.047 42 V CA 1.933 64.406 62.300 0.287 0.000 1.035 42 V CB -0.736 31.200 31.823 0.188 0.000 0.658 42 V HN 0.508 nan 8.190 nan 0.000 0.452 43 K N 0.421 120.821 120.400 0.000 0.000 2.032 43 K HA -0.303 4.018 4.320 0.001 0.000 0.209 43 K C 2.251 178.764 176.600 -0.144 0.000 1.048 43 K CA 2.088 58.335 56.287 -0.067 0.000 0.927 43 K CB -0.153 32.377 32.500 0.050 0.000 0.712 43 K HN 0.256 nan 8.250 nan 0.000 0.441 44 K N 0.435 120.788 120.400 -0.079 0.000 1.987 44 K HA -0.148 4.173 4.320 0.001 0.000 0.216 44 K C 2.002 178.476 176.600 -0.210 0.000 1.051 44 K CA 2.010 58.255 56.287 -0.070 0.000 0.942 44 K CB -0.646 31.869 32.500 0.025 0.000 0.722 44 K HN 0.324 nan 8.250 nan 0.000 0.444 45 A N 0.417 122.978 122.820 -0.433 0.000 1.902 45 A HA -0.149 4.171 4.320 0.001 0.000 0.217 45 A C 2.250 179.683 177.584 -0.251 0.000 1.181 45 A CA 1.648 53.232 52.037 -0.756 0.000 0.623 45 A CB -0.786 17.744 19.000 -0.783 0.000 0.818 45 A HN 0.296 nan 8.150 nan 0.000 0.443 46 L N 0.374 121.491 121.223 -0.176 0.000 2.042 46 L HA -0.225 4.116 4.340 0.001 0.000 0.210 46 L C 3.006 179.645 176.870 -0.384 0.000 1.076 46 L CA 1.798 56.450 54.840 -0.312 0.000 0.749 46 L CB -0.464 41.106 42.059 -0.814 0.000 0.893 46 L HN 0.646 nan 8.230 nan 0.000 0.432 47 S N -1.210 114.231 115.700 -0.431 0.000 2.453 47 S HA -0.126 4.345 4.470 0.001 0.000 0.231 47 S C 1.584 176.178 174.600 -0.010 0.000 1.005 47 S CA 1.198 59.317 58.200 -0.135 0.000 0.949 47 S CB -0.426 62.752 63.200 -0.036 0.000 0.774 47 S HN 0.390 nan 8.310 nan 0.000 0.510 48 N N 1.112 119.781 118.700 -0.053 0.000 2.331 48 N HA 0.084 4.825 4.740 0.001 0.000 0.180 48 N C 1.670 177.156 175.510 -0.039 0.000 1.019 48 N CA 0.975 54.022 53.050 -0.006 0.000 0.881 48 N CB -0.068 38.444 38.487 0.041 0.000 0.972 48 N HN 0.378 nan 8.380 nan 0.000 0.435 49 E N -1.064 119.078 120.200 -0.097 0.000 2.166 49 E HA 0.104 4.455 4.350 0.001 0.000 0.192 49 E C -0.458 175.899 176.600 -0.405 0.000 0.967 49 E CA 0.674 56.918 56.400 -0.260 0.000 0.840 49 E CB 0.242 29.745 29.700 -0.329 0.000 0.795 49 E HN 0.345 nan 8.360 nan 0.000 0.470 50 Y N 0.313 120.665 120.300 0.088 0.000 2.747 50 Y HA 0.269 4.820 4.550 0.001 0.000 0.362 50 Y C -1.825 174.178 175.900 0.171 0.000 1.026 50 Y CA -2.211 55.981 58.100 0.153 0.000 1.135 50 Y CB 1.237 39.864 38.460 0.278 0.000 1.175 50 Y HN 0.056 nan 8.280 nan 0.000 0.643 51 P HA -0.063 nan 4.420 nan 0.000 0.242 51 P C 0.334 177.707 177.300 0.121 0.000 1.197 51 P CA 0.855 64.040 63.100 0.141 0.000 0.765 51 P CB 0.568 32.312 31.700 0.074 0.000 0.936 52 Q N -0.637 119.238 119.800 0.125 0.000 2.302 52 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 52 Q C 1.080 177.102 176.000 0.036 0.000 0.936 52 Q CA 0.517 56.355 55.803 0.058 0.000 0.886 52 Q CB -0.248 28.507 28.738 0.029 0.000 0.986 52 Q HN 0.282 nan 8.270 nan 0.000 0.487 53 L N 0.173 121.454 121.223 0.097 0.000 2.421 53 L HA 0.341 4.682 4.340 0.001 0.000 0.263 53 L C -0.191 176.680 176.870 0.001 0.000 1.122 53 L CA -0.521 54.294 54.840 -0.043 0.000 0.804 53 L CB 1.340 43.316 42.059 -0.138 0.000 1.150 53 L HN -0.109 nan 8.230 nan 0.000 0.457 54 S N 1.481 117.058 115.700 -0.205 0.000 2.594 54 S HA 0.519 4.990 4.470 0.001 0.000 0.322 54 S C -0.726 173.869 174.600 -0.009 0.000 1.085 54 S CA -0.476 57.709 58.200 -0.024 0.000 1.116 54 S CB 0.254 63.408 63.200 -0.076 0.000 0.979 54 S HN 0.211 nan 8.310 nan 0.000 0.465 55 F N 3.128 123.213 119.950 0.225 0.000 2.404 55 F HA 0.583 5.111 4.527 0.001 0.000 0.339 55 F C 0.800 176.794 175.800 0.323 0.000 1.105 55 F CA -0.956 57.219 58.000 0.292 0.000 1.087 55 F CB 1.169 40.277 39.000 0.179 0.000 1.143 55 F HN 0.404 nan 8.300 nan 0.000 0.491 56 R N 2.220 122.988 120.500 0.446 0.000 2.740 56 R HA 0.596 4.937 4.340 0.001 0.000 0.282 56 R C -2.118 174.270 176.300 0.148 0.000 0.969 56 R CA -0.915 55.263 56.100 0.129 0.000 0.918 56 R CB 1.533 31.597 30.300 -0.394 0.000 1.175 56 R HN 0.663 nan 8.270 nan 0.000 0.464 57 Y N 2.770 123.077 120.300 0.012 0.000 2.364 57 Y HA 0.531 5.082 4.550 0.001 0.000 0.340 57 Y C -1.133 174.745 175.900 -0.038 0.000 0.975 57 Y CA -0.914 57.191 58.100 0.008 0.000 1.089 57 Y CB 1.479 39.956 38.460 0.029 0.000 1.192 57 Y HN 0.849 nan 8.280 nan 0.000 0.454 58 R N 2.576 122.551 120.500 -0.875 0.000 2.725 58 R HA 0.379 4.720 4.340 0.001 0.000 0.277 58 R C -0.954 174.848 176.300 -0.830 0.000 0.987 58 R CA -0.525 55.137 56.100 -0.730 0.000 0.901 58 R CB 1.614 31.696 30.300 -0.363 0.000 1.207 58 R HN 0.744 nan 8.270 nan 0.000 0.463 59 D N 0.011 120.119 120.400 -0.488 0.000 2.339 59 D HA 0.103 4.744 4.640 0.001 0.000 0.217 59 D C -0.456 175.751 176.300 -0.155 0.000 1.050 59 D CA -0.116 53.728 54.000 -0.260 0.000 0.856 59 D CB 0.579 41.333 40.800 -0.076 0.000 0.922 59 D HN 0.310 nan 8.370 nan 0.000 0.518 60 S N -0.473 115.127 115.700 -0.167 0.000 2.579 60 S HA 0.551 5.022 4.470 0.001 0.000 0.272 60 S C -1.701 172.824 174.600 -0.125 0.000 1.141 60 S CA -0.893 57.237 58.200 -0.117 0.000 0.843 60 S CB 2.054 65.200 63.200 -0.090 0.000 1.122 60 S HN 0.201 nan 8.310 nan 0.000 0.468 61 I N 2.745 123.241 120.570 -0.123 0.000 2.692 61 I HA 0.471 4.642 4.170 0.001 0.000 0.293 61 I C -1.647 174.355 176.117 -0.191 0.000 1.200 61 I CA -0.793 60.405 61.300 -0.171 0.000 1.036 61 I CB 1.924 39.796 38.000 -0.214 0.000 1.258 61 I HN 0.856 nan 8.210 nan 0.000 0.421 62 K N 6.003 126.286 120.400 -0.195 0.000 2.281 62 K HA 0.543 4.864 4.320 0.001 0.000 0.242 62 K C 0.081 176.584 176.600 -0.162 0.000 0.971 62 K CA -0.959 55.241 56.287 -0.145 0.000 0.834 62 K CB 1.902 34.346 32.500 -0.093 0.000 1.181 62 K HN 0.246 nan 8.250 nan 0.000 0.435 63 K N 0.760 121.096 120.400 -0.106 0.000 2.211 63 K HA -0.126 4.195 4.320 0.001 0.000 0.204 63 K C 1.935 178.491 176.600 -0.073 0.000 1.047 63 K CA 2.197 58.432 56.287 -0.086 0.000 0.935 63 K CB -0.641 31.837 32.500 -0.035 0.000 0.728 63 K HN 0.943 nan 8.250 nan 0.000 0.452 64 T N -1.412 113.104 114.554 -0.063 0.000 2.746 64 T HA -0.116 4.235 4.350 0.001 0.000 0.267 64 T C 1.777 176.455 174.700 -0.037 0.000 1.039 64 T CA 1.078 63.154 62.100 -0.041 0.000 1.142 64 T CB -0.141 68.708 68.868 -0.032 0.000 0.866 64 T HN 0.291 nan 8.240 nan 0.000 0.444 65 E N 0.951 121.106 120.200 -0.074 0.000 2.038 65 E HA -0.051 4.300 4.350 0.001 0.000 0.195 65 E C 2.234 178.810 176.600 -0.041 0.000 1.000 65 E CA 1.419 57.788 56.400 -0.052 0.000 0.803 65 E CB -0.400 29.211 29.700 -0.149 0.000 0.750 65 E HN 0.538 nan 8.360 nan 0.000 0.448 66 I N 1.595 122.025 120.570 -0.233 0.000 2.127 66 I HA -0.320 3.851 4.170 0.001 0.000 0.241 66 I C 2.210 178.355 176.117 0.046 0.000 1.075 66 I CA 0.927 62.154 61.300 -0.121 0.000 1.334 66 I CB -0.376 37.514 38.000 -0.183 0.000 1.040 66 I HN 0.098 nan 8.210 nan 0.000 0.405 67 N N 0.560 119.264 118.700 0.005 0.000 2.036 67 N HA -0.219 4.522 4.740 0.001 0.000 0.195 67 N C 1.822 177.359 175.510 0.044 0.000 1.037 67 N CA 1.446 54.510 53.050 0.023 0.000 0.855 67 N CB -0.362 38.125 38.487 0.000 0.000 1.033 67 N HN 0.344 nan 8.380 nan 0.000 0.423 68 E N 0.829 121.059 120.200 0.050 0.000 2.110 68 E HA -0.077 4.274 4.350 0.001 0.000 0.193 68 E C 1.901 178.555 176.600 0.091 0.000 0.988 68 E CA 0.772 57.208 56.400 0.061 0.000 0.804 68 E CB -0.284 29.452 29.700 0.060 0.000 0.745 68 E HN 0.339 nan 8.360 nan 0.000 0.458 69 A N 1.169 124.080 122.820 0.152 0.000 1.908 69 A HA -0.174 4.147 4.320 0.001 0.000 0.218 69 A C 2.368 180.023 177.584 0.117 0.000 1.181 69 A CA 1.172 53.316 52.037 0.179 0.000 0.627 69 A CB -0.671 18.553 19.000 0.374 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.445 70 L N -1.246 120.041 121.223 0.107 0.000 2.027 70 L HA -0.152 4.189 4.340 0.001 0.000 0.206 70 L C 2.637 179.535 176.870 0.046 0.000 1.074 70 L CA 1.746 56.628 54.840 0.070 0.000 0.745 70 L CB -0.399 41.696 42.059 0.059 0.000 0.898 70 L HN 0.374 nan 8.230 nan 0.000 0.433 71 K N -0.041 120.384 120.400 0.042 0.000 2.152 71 K HA -0.164 4.157 4.320 0.001 0.000 0.206 71 K C 1.904 178.519 176.600 0.025 0.000 1.048 71 K CA 0.998 57.302 56.287 0.028 0.000 0.933 71 K CB 0.191 32.705 32.500 0.023 0.000 0.721 71 K HN 0.039 nan 8.250 nan 0.000 0.447 72 K N 0.374 120.794 120.400 0.033 0.000 2.442 72 K HA -0.045 4.275 4.320 0.001 0.000 0.198 72 K C 1.662 178.273 176.600 0.017 0.000 1.042 72 K CA 0.883 57.184 56.287 0.024 0.000 0.958 72 K CB 0.055 32.573 32.500 0.029 0.000 0.766 72 K HN 0.328 nan 8.250 nan 0.000 0.474 73 I N -0.761 119.822 120.570 0.021 0.000 3.039 73 I HA 0.031 4.202 4.170 0.001 0.000 0.270 73 I C 0.503 176.628 176.117 0.014 0.000 1.150 73 I CA 0.269 61.578 61.300 0.016 0.000 1.448 73 I CB 0.416 38.428 38.000 0.020 0.000 1.197 73 I HN -0.021 nan 8.210 nan 0.000 0.450 74 D N 1.013 121.423 120.400 0.015 0.000 2.990 74 D HA 0.176 4.817 4.640 0.001 0.000 0.227 74 D C -2.205 174.101 176.300 0.011 0.000 1.249 74 D CA -1.460 52.547 54.000 0.012 0.000 0.891 74 D CB 2.932 43.739 40.800 0.012 0.000 1.647 74 D HN -0.170 nan 8.370 nan 0.000 0.530 75 P HA 0.005 nan 4.420 nan 0.000 0.239 75 P C 0.046 177.349 177.300 0.005 0.000 1.184 75 P CA 0.717 63.821 63.100 0.006 0.000 0.760 75 P CB 0.503 32.206 31.700 0.004 0.000 0.884 76 D N -1.423 118.981 120.400 0.007 0.000 2.379 76 D HA 0.082 4.723 4.640 0.001 0.000 0.208 76 D C 0.412 176.717 176.300 0.009 0.000 1.065 76 D CA 0.122 54.126 54.000 0.006 0.000 0.848 76 D CB 0.009 40.813 40.800 0.006 0.000 0.949 76 D HN 0.043 nan 8.370 nan 0.000 0.509 77 L N -0.360 120.870 121.223 0.012 0.000 2.421 77 L HA 0.476 4.817 4.340 0.001 0.000 0.263 77 L C 1.563 178.443 176.870 0.017 0.000 1.122 77 L CA 0.249 55.099 54.840 0.016 0.000 0.804 77 L CB 0.705 42.776 42.059 0.020 0.000 1.150 77 L HN 0.226 nan 8.230 nan 0.000 0.457 78 G N 1.557 110.369 108.800 0.020 0.000 2.203 78 G HA2 -0.224 3.736 3.960 0.001 0.000 0.263 78 G HA3 -0.224 3.736 3.960 0.001 0.000 0.263 78 G C 0.643 175.546 174.900 0.004 0.000 1.012 78 G CA 0.313 45.424 45.100 0.019 0.000 0.749 78 G HN 1.125 nan 8.290 nan 0.000 0.512 79 G N 0.407 109.206 108.800 -0.001 0.000 3.860 79 G HA2 0.643 4.604 3.960 0.001 0.000 0.269 79 G HA3 0.643 4.604 3.960 0.001 0.000 0.269 79 G C 0.236 175.111 174.900 -0.040 0.000 1.112 79 G CA 0.770 45.858 45.100 -0.021 0.000 1.674 79 G HN 1.307 nan 8.290 nan 0.000 0.628 80 T N -1.708 112.819 114.554 -0.046 0.000 2.885 80 T HA 0.716 5.067 4.350 0.001 0.000 0.322 80 T C -1.034 173.607 174.700 -0.099 0.000 1.387 80 T CA -0.783 61.261 62.100 -0.093 0.000 1.041 80 T CB 2.356 71.244 68.868 0.033 0.000 1.287 80 T HN 0.283 nan 8.240 nan 0.000 0.491 81 L N 1.534 122.606 121.223 -0.251 0.000 3.481 81 L HA 0.321 4.662 4.340 0.001 0.000 0.267 81 L C -1.040 175.629 176.870 -0.334 0.000 0.972 81 L CA -0.585 54.171 54.840 -0.139 0.000 1.150 81 L CB 1.303 43.302 42.059 -0.101 0.000 1.902 81 L HN 0.810 nan 8.230 nan 0.000 0.561 82 F N 1.855 121.800 119.950 -0.010 0.000 2.537 82 F HA 0.266 4.794 4.527 0.002 0.000 0.277 82 F C 0.866 176.661 175.800 -0.009 0.000 1.013 82 F CA 0.017 58.012 58.000 -0.008 0.000 1.332 82 F CB 0.510 39.505 39.000 -0.007 0.000 1.108 82 F HN 0.049 nan 8.300 nan 0.000 0.679 83 V N 0.918 120.940 119.914 0.180 0.000 2.334 83 V HA 0.148 4.269 4.120 0.001 0.000 0.267 83 V C 0.909 177.028 176.094 0.042 0.000 1.040 83 V CA -0.151 62.202 62.300 0.087 0.000 0.866 83 V CB 0.696 32.563 31.823 0.073 0.000 1.019 83 V HN 0.220 nan 8.190 nan 0.000 0.468 84 S N 4.034 119.744 115.700 0.018 0.000 2.368 84 S HA -0.190 4.280 4.470 0.001 0.000 0.226 84 S C 1.448 176.046 174.600 -0.005 0.000 1.044 84 S CA 1.949 60.147 58.200 -0.003 0.000 1.062 84 S CB -0.224 62.971 63.200 -0.008 0.000 0.931 84 S HN 0.889 nan 8.310 nan 0.000 0.440 85 N N 2.083 120.782 118.700 -0.001 0.000 2.441 85 N HA 0.064 4.805 4.740 0.001 0.000 0.225 85 N C -0.416 175.088 175.510 -0.010 0.000 1.208 85 N CA 0.009 53.054 53.050 -0.008 0.000 0.847 85 N CB -0.281 38.202 38.487 -0.007 0.000 1.121 85 N HN 0.389 nan 8.380 nan 0.000 0.479 86 S N -0.134 115.563 115.700 -0.005 0.000 2.510 86 S HA 0.389 4.860 4.470 0.001 0.000 0.279 86 S C 0.611 175.195 174.600 -0.026 0.000 1.284 86 S CA -0.827 57.370 58.200 -0.005 0.000 1.059 86 S CB 1.054 64.262 63.200 0.014 0.000 0.901 86 S HN 0.307 nan 8.310 nan 0.000 0.491 87 S N 1.916 117.599 115.700 -0.029 0.000 2.667 87 S HA 0.820 5.291 4.470 0.001 0.000 0.292 87 S C -0.700 173.877 174.600 -0.039 0.000 1.126 87 S CA -1.183 56.988 58.200 -0.048 0.000 0.881 87 S CB 0.854 64.024 63.200 -0.050 0.000 1.132 87 S HN 1.171 nan 8.310 nan 0.000 0.492 88 I N -1.254 119.285 120.570 -0.050 0.000 2.499 88 I HA 0.582 4.753 4.170 0.001 0.000 0.288 88 I C -0.890 175.210 176.117 -0.030 0.000 1.048 88 I CA -0.871 60.413 61.300 -0.027 0.000 1.062 88 I CB 2.145 40.137 38.000 -0.013 0.000 1.238 88 I HN 0.619 nan 8.210 nan 0.000 0.426 89 K N 5.441 125.832 120.400 -0.016 0.000 2.423 89 K HA 0.459 4.780 4.320 0.001 0.000 0.234 89 K C -2.744 173.854 176.600 -0.002 0.000 1.051 89 K CA -1.442 54.833 56.287 -0.020 0.000 1.021 89 K CB 0.659 33.148 32.500 -0.019 0.000 1.474 89 K HN 0.373 nan 8.250 nan 0.000 0.474 90 P HA -0.042 nan 4.420 nan 0.000 0.267 90 P C 0.166 177.462 177.300 -0.006 0.000 1.205 90 P CA -0.043 63.057 63.100 0.001 0.000 0.765 90 P CB 0.596 32.277 31.700 -0.031 0.000 0.828 91 D N 1.834 122.235 120.400 0.001 0.000 2.403 91 D HA -0.077 4.564 4.640 0.001 0.000 0.227 91 D C 1.310 177.621 176.300 0.019 0.000 0.995 91 D CA 0.886 54.891 54.000 0.008 0.000 0.928 91 D CB -0.691 40.107 40.800 -0.003 0.000 0.887 91 D HN 0.478 nan 8.370 nan 0.000 0.529 92 G N -1.595 107.213 108.800 0.013 0.000 3.228 92 G HA2 0.469 4.430 3.960 0.001 0.000 0.245 92 G HA3 0.469 4.430 3.960 0.001 0.000 0.245 92 G C 0.859 175.838 174.900 0.131 0.000 1.051 92 G CA 0.094 45.218 45.100 0.040 0.000 0.809 92 G HN 0.658 nan 8.290 nan 0.000 0.531 93 G N -0.036 108.818 108.800 0.089 0.000 2.752 93 G HA2 -0.106 3.855 3.960 0.001 0.000 0.234 93 G HA3 -0.106 3.855 3.960 0.001 0.000 0.234 93 G C -0.730 174.155 174.900 -0.024 0.000 1.367 93 G CA -0.049 45.067 45.100 0.027 0.000 0.879 93 G HN 0.612 nan 8.290 nan 0.000 0.563 94 I N -0.353 120.122 120.570 -0.158 0.000 2.466 94 I HA 0.518 4.689 4.170 0.001 0.000 0.289 94 I C 0.393 176.512 176.117 0.005 0.000 1.026 94 I CA -0.672 60.593 61.300 -0.059 0.000 1.078 94 I CB 1.954 39.921 38.000 -0.054 0.000 1.249 94 I HN 0.490 nan 8.210 nan 0.000 0.429 95 V N 5.497 125.488 119.914 0.129 0.000 2.532 95 V HA 0.566 4.687 4.120 0.001 0.000 0.295 95 V C -0.126 176.091 176.094 0.204 0.000 1.041 95 V CA -0.542 61.889 62.300 0.217 0.000 0.926 95 V CB 1.789 33.761 31.823 0.248 0.000 0.992 95 V HN 0.707 nan 8.190 nan 0.000 0.457 96 E N 1.130 121.490 120.200 0.267 0.000 2.393 96 E HA 0.726 5.077 4.350 0.001 0.000 0.273 96 E C -1.450 175.328 176.600 0.297 0.000 0.918 96 E CA -0.634 55.941 56.400 0.291 0.000 0.773 96 E CB 2.700 32.581 29.700 0.302 0.000 1.275 96 E HN 0.596 nan 8.360 nan 0.000 0.451 97 V N -0.926 119.052 119.914 0.107 0.000 2.815 97 V HA 0.573 4.693 4.120 0.001 0.000 0.314 97 V C -0.442 175.444 176.094 -0.346 0.000 1.064 97 V CA -0.999 61.133 62.300 -0.280 0.000 0.952 97 V CB 1.661 33.145 31.823 -0.564 0.000 1.020 97 V HN 0.536 nan 8.190 nan 0.000 0.439 98 K N 2.322 122.214 120.400 -0.847 0.000 2.227 98 K HA 0.314 4.635 4.320 0.001 0.000 0.280 98 K C -0.502 175.739 176.600 -0.597 0.000 1.041 98 K CA -0.456 55.168 56.287 -1.105 0.000 0.905 98 K CB 0.880 32.559 32.500 -1.368 0.000 1.068 98 K HN 1.052 nan 8.250 nan 0.000 0.470 99 D N 2.383 122.517 120.400 -0.443 0.000 2.478 99 D HA 0.021 4.662 4.640 0.001 0.000 0.269 99 D C 0.362 176.424 176.300 -0.397 0.000 1.232 99 D CA -0.254 53.547 54.000 -0.331 0.000 1.059 99 D CB 0.460 41.158 40.800 -0.170 0.000 1.104 99 D HN 0.378 nan 8.370 nan 0.000 0.566 100 D N -1.558 118.519 120.400 -0.539 0.000 2.350 100 D HA -0.112 4.529 4.640 0.001 0.000 0.216 100 D C 0.337 176.197 176.300 -0.733 0.000 0.968 100 D CA 0.911 54.515 54.000 -0.659 0.000 0.894 100 D CB -0.195 40.160 40.800 -0.741 0.000 0.909 100 D HN 0.454 nan 8.370 nan 0.000 0.520 101 Y N -1.226 119.008 120.300 -0.111 0.000 2.681 101 Y HA 0.380 4.931 4.550 0.001 0.000 0.267 101 Y C 1.903 177.737 175.900 -0.110 0.000 1.166 101 Y CA -0.223 57.824 58.100 -0.087 0.000 1.209 101 Y CB 0.595 39.019 38.460 -0.061 0.000 1.161 101 Y HN -0.065 nan 8.280 nan 0.000 0.534 102 G N -0.440 108.279 108.800 -0.135 0.000 2.302 102 G HA2 -0.308 3.653 3.960 0.001 0.000 0.263 102 G HA3 -0.308 3.653 3.960 0.001 0.000 0.263 102 G C 0.363 175.131 174.900 -0.220 0.000 0.995 102 G CA 0.317 45.306 45.100 -0.184 0.000 0.622 102 G HN 0.301 nan 8.290 nan 0.000 0.538 103 E N -0.359 119.788 120.200 -0.088 0.000 2.436 103 E HA 0.250 4.601 4.350 0.001 0.000 0.262 103 E C -0.153 176.347 176.600 -0.167 0.000 1.063 103 E CA 0.041 56.426 56.400 -0.025 0.000 0.944 103 E CB 0.318 30.057 29.700 0.065 0.000 0.950 103 E HN 0.430 nan 8.360 nan 0.000 0.444 104 W N 1.641 122.942 121.300 0.001 0.000 2.429 104 W HA 0.273 4.934 4.660 0.002 0.000 0.314 104 W C 0.357 176.855 176.519 -0.035 0.000 1.062 104 W CA -0.640 56.693 57.345 -0.019 0.000 1.211 104 W CB 1.020 30.480 29.460 -0.000 0.000 1.305 104 W HN -0.054 nan 8.180 nan 0.000 0.476 105 R N 3.147 123.755 120.500 0.180 0.000 2.337 105 R HA 0.299 4.640 4.340 0.001 0.000 0.319 105 R C -0.752 175.631 176.300 0.138 0.000 0.954 105 R CA -1.083 55.081 56.100 0.105 0.000 0.840 105 R CB 1.186 31.516 30.300 0.050 0.000 1.164 105 R HN 0.435 nan 8.270 nan 0.000 0.472 106 V N 4.963 124.940 119.914 0.105 0.000 2.450 106 V HA -0.008 4.113 4.120 0.001 0.000 0.281 106 V C 0.915 177.113 176.094 0.173 0.000 1.019 106 V CA 0.331 62.702 62.300 0.118 0.000 1.062 106 V CB 0.651 32.512 31.823 0.063 0.000 0.979 106 V HN 0.585 nan 8.190 nan 0.000 0.477 107 V N 6.630 126.641 119.914 0.162 0.000 3.174 107 V HA 0.291 4.412 4.120 0.001 0.000 0.254 107 V C 0.440 176.596 176.094 0.102 0.000 1.120 107 V CA 0.744 63.137 62.300 0.155 0.000 1.114 107 V CB -0.143 31.772 31.823 0.153 0.000 0.756 107 V HN 0.704 nan 8.190 nan 0.000 0.467 108 L N -0.244 121.022 121.223 0.072 0.000 2.556 108 L HA 0.812 5.153 4.340 0.001 0.000 0.257 108 L C -1.587 175.258 176.870 -0.041 0.000 0.955 108 L CA -0.492 54.349 54.840 0.002 0.000 0.850 108 L CB 2.366 44.435 42.059 0.018 0.000 1.398 108 L HN -0.195 nan 8.230 nan 0.000 0.412 109 V N 3.420 123.235 119.914 -0.165 0.000 2.752 109 V HA 0.974 5.095 4.120 0.001 0.000 0.302 109 V C -1.426 174.350 176.094 -0.530 0.000 1.133 109 V CA 0.534 62.672 62.300 -0.269 0.000 0.919 109 V CB 1.646 33.325 31.823 -0.239 0.000 1.026 109 V HN 1.332 nan 8.190 nan 0.000 0.429 110 A N 4.787 127.380 122.820 -0.379 0.000 2.435 110 A HA 0.986 5.307 4.320 0.001 0.000 0.304 110 A C -0.916 176.521 177.584 -0.244 0.000 1.064 110 A CA -0.545 51.290 52.037 -0.337 0.000 0.727 110 A CB 2.090 21.043 19.000 -0.078 0.000 1.284 110 A HN 1.174 nan 8.150 nan 0.000 0.415 111 E N 0.446 120.538 120.200 -0.180 0.000 2.367 111 E HA 0.741 5.092 4.350 0.001 0.000 0.273 111 E C -0.976 175.654 176.600 0.049 0.000 0.903 111 E CA -0.310 56.064 56.400 -0.043 0.000 0.764 111 E CB 2.108 31.812 29.700 0.008 0.000 1.252 111 E HN 1.207 nan 8.360 nan 0.000 0.446 112 A N 3.615 126.463 122.820 0.046 0.000 2.330 112 A HA 0.756 5.076 4.320 0.001 0.000 0.313 112 A C -1.186 176.429 177.584 0.053 0.000 1.124 112 A CA -0.853 51.227 52.037 0.071 0.000 0.774 112 A CB 1.020 20.030 19.000 0.017 0.000 1.198 112 A HN 0.367 nan 8.150 nan 0.000 0.465 113 K N 1.741 122.215 120.400 0.124 0.000 2.371 113 K HA 0.483 4.804 4.320 0.001 0.000 0.251 113 K C -1.217 175.608 176.600 0.377 0.000 0.934 113 K CA -0.394 55.983 56.287 0.150 0.000 0.798 113 K CB 1.850 34.407 32.500 0.096 0.000 1.204 113 K HN 0.916 nan 8.250 nan 0.000 0.427 114 H N 0.925 120.113 119.070 0.197 0.000 2.524 114 H HA 0.385 4.942 4.556 0.001 0.000 0.353 114 H C -0.715 174.809 175.328 0.327 0.000 1.136 114 H CA -0.736 55.468 56.048 0.261 0.000 1.193 114 H CB 2.437 32.305 29.762 0.177 0.000 1.558 114 H HN 0.284 nan 8.280 nan 0.000 0.515 115 Q N 1.223 121.307 119.800 0.473 0.000 2.364 115 Q HA 0.369 4.710 4.340 0.001 0.000 0.257 115 Q C -1.339 174.661 176.000 -0.000 0.000 0.956 115 Q CA -0.489 55.438 55.803 0.206 0.000 0.924 115 Q CB 2.487 31.312 28.738 0.145 0.000 1.413 115 Q HN 1.072 nan 8.270 nan 0.000 0.418 116 G N 2.764 111.559 108.800 -0.008 0.000 2.607 116 G HA2 -0.129 3.832 3.960 0.001 0.000 0.613 116 G HA3 -0.129 3.832 3.960 0.001 0.000 0.613 116 G C -0.080 174.813 174.900 -0.012 0.000 1.099 116 G CA -0.465 44.606 45.100 -0.048 0.000 1.280 116 G HN 0.621 nan 8.290 nan 0.000 0.573 117 K N 0.599 120.999 120.400 0.000 0.000 2.432 117 K HA 0.028 4.348 4.320 0.001 0.000 0.196 117 K C 1.730 178.329 176.600 -0.002 0.000 1.038 117 K CA 0.650 56.941 56.287 0.008 0.000 0.986 117 K CB 0.218 32.728 32.500 0.017 0.000 0.782 117 K HN 0.484 nan 8.250 nan 0.000 0.485 118 D N 1.733 122.126 120.400 -0.012 0.000 2.157 118 D HA -0.230 4.411 4.640 0.001 0.000 0.191 118 D C 1.795 178.091 176.300 -0.008 0.000 1.004 118 D CA 1.384 55.377 54.000 -0.012 0.000 0.854 118 D CB -0.158 40.630 40.800 -0.020 0.000 0.936 118 D HN 0.251 nan 8.370 nan 0.000 0.446 119 I N 0.863 121.428 120.570 -0.008 0.000 2.208 119 I HA -0.254 3.917 4.170 0.001 0.000 0.245 119 I C 2.496 178.611 176.117 -0.004 0.000 1.097 119 I CA 0.871 62.168 61.300 -0.006 0.000 1.363 119 I CB -0.301 37.694 38.000 -0.008 0.000 1.051 119 I HN 0.002 nan 8.210 nan 0.000 0.413 120 I N 0.609 121.178 120.570 -0.001 0.000 2.252 120 I HA -0.244 3.927 4.170 0.001 0.000 0.245 120 I C 2.076 178.195 176.117 0.003 0.000 1.102 120 I CA 1.622 62.923 61.300 0.002 0.000 1.385 120 I CB -0.722 37.283 38.000 0.008 0.000 1.064 120 I HN 0.254 nan 8.210 nan 0.000 0.414 121 N N 1.067 119.768 118.700 0.003 0.000 2.043 121 N HA -0.180 4.561 4.740 0.001 0.000 0.193 121 N C 1.918 177.429 175.510 0.001 0.000 1.037 121 N CA 1.193 54.244 53.050 0.002 0.000 0.851 121 N CB 0.022 38.510 38.487 0.001 0.000 1.027 121 N HN 0.136 nan 8.380 nan 0.000 0.422 122 I N 1.287 121.857 120.570 -0.001 0.000 2.163 122 I HA -0.258 3.913 4.170 0.001 0.000 0.243 122 I C 2.321 178.437 176.117 -0.001 0.000 1.085 122 I CA 1.283 62.582 61.300 -0.002 0.000 1.347 122 I CB -1.101 36.898 38.000 -0.003 0.000 1.044 122 I HN 0.189 nan 8.210 nan 0.000 0.408 123 R N 0.938 121.438 120.500 -0.001 0.000 2.170 123 R HA -0.162 4.179 4.340 0.001 0.000 0.242 123 R C 1.231 177.531 176.300 0.000 0.000 1.145 123 R CA 1.771 57.871 56.100 -0.001 0.000 0.984 123 R CB -0.141 30.159 30.300 -0.001 0.000 0.869 123 R HN 0.552 nan 8.270 nan 0.000 0.455 124 N N -1.745 116.956 118.700 0.001 0.000 2.187 124 N HA 0.150 4.891 4.740 0.001 0.000 0.212 124 N C 0.370 175.882 175.510 0.002 0.000 1.152 124 N CA 0.277 53.328 53.050 0.002 0.000 0.872 124 N CB 1.505 39.994 38.487 0.004 0.000 1.025 124 N HN 0.311 nan 8.380 nan 0.000 0.514 125 G N 1.364 110.165 108.800 0.001 0.000 2.184 125 G HA2 -0.290 3.671 3.960 0.001 0.000 0.264 125 G HA3 -0.290 3.671 3.960 0.001 0.000 0.264 125 G C 0.027 174.928 174.900 0.001 0.000 0.975 125 G CA -0.093 45.008 45.100 0.001 0.000 0.642 125 G HN 0.283 nan 8.290 nan 0.000 0.536 126 L N 2.185 123.409 121.223 0.002 0.000 2.485 126 L HA 0.521 4.862 4.340 0.001 0.000 0.279 126 L C 0.686 177.557 176.870 0.001 0.000 1.124 126 L CA -0.243 54.598 54.840 0.002 0.000 0.888 126 L CB 0.182 42.243 42.059 0.004 0.000 1.217 126 L HN 0.194 nan 8.230 nan 0.000 0.464 127 L N 6.214 127.437 121.223 0.001 0.000 2.349 127 L HA 0.379 4.720 4.340 0.001 0.000 0.275 127 L C 0.412 177.282 176.870 -0.000 0.000 1.115 127 L CA -0.443 54.397 54.840 -0.000 0.000 0.820 127 L CB 1.306 43.365 42.059 -0.001 0.000 1.135 127 L HN 0.563 nan 8.230 nan 0.000 0.445 128 V N 0.330 120.243 119.914 -0.001 0.000 3.420 128 V HA 1.022 5.143 4.120 0.001 0.000 0.295 128 V C 0.306 176.398 176.094 -0.002 0.000 1.201 128 V CA -0.042 62.257 62.300 -0.001 0.000 0.995 128 V CB 1.020 32.843 31.823 -0.001 0.000 1.244 128 V HN 0.971 nan 8.190 nan 0.000 0.466 129 G N -0.485 108.314 108.800 -0.002 0.000 2.705 129 G HA2 -0.173 3.788 3.960 0.001 0.000 0.686 129 G HA3 -0.173 3.788 3.960 0.001 0.000 0.686 129 G C 0.101 175.000 174.900 -0.002 0.000 1.285 129 G CA 0.358 45.456 45.100 -0.003 0.000 0.800 129 G HN 1.276 nan 8.290 nan 0.000 0.611 130 K N 0.106 120.505 120.400 -0.002 0.000 2.107 130 K HA -0.162 4.159 4.320 0.001 0.000 0.211 130 K C 2.022 178.621 176.600 -0.001 0.000 1.049 130 K CA 1.939 58.225 56.287 -0.001 0.000 0.927 130 K CB -0.032 32.467 32.500 -0.001 0.000 0.714 130 K HN 0.438 nan 8.250 nan 0.000 0.452 131 R N -0.888 119.612 120.500 -0.001 0.000 2.609 131 R HA 0.055 4.396 4.340 0.001 0.000 0.326 131 R C 0.213 176.512 176.300 -0.001 0.000 1.090 131 R CA 0.590 56.689 56.100 -0.001 0.000 1.072 131 R CB 0.229 30.528 30.300 -0.002 0.000 1.330 131 R HN 0.497 nan 8.270 nan 0.000 0.572 132 G N 1.649 110.448 108.800 -0.001 0.000 2.200 132 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 132 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 132 G C 0.444 175.343 174.900 -0.001 0.000 0.993 132 G CA 1.062 46.161 45.100 -0.000 0.000 0.701 132 G HN 0.697 nan 8.290 nan 0.000 0.524 133 D N -0.928 119.471 120.400 -0.002 0.000 2.379 133 D HA 0.086 4.727 4.640 0.001 0.000 0.208 133 D C 0.730 177.028 176.300 -0.003 0.000 1.065 133 D CA -0.022 53.977 54.000 -0.002 0.000 0.848 133 D CB 0.215 41.013 40.800 -0.002 0.000 0.949 133 D HN 0.421 nan 8.370 nan 0.000 0.509 134 Q N 1.146 120.944 119.800 -0.003 0.000 2.295 134 Q HA 0.165 4.506 4.340 0.001 0.000 0.259 134 Q C -0.193 175.805 176.000 -0.005 0.000 0.976 134 Q CA -0.025 55.776 55.803 -0.005 0.000 0.923 134 Q CB 1.877 30.611 28.738 -0.006 0.000 1.185 134 Q HN -0.035 nan 8.270 nan 0.000 0.410 135 D N 1.042 121.439 120.400 -0.005 0.000 2.149 135 D HA -0.053 4.588 4.640 0.001 0.000 0.201 135 D C -0.304 175.993 176.300 -0.007 0.000 0.972 135 D CA 0.957 54.954 54.000 -0.005 0.000 0.835 135 D CB 0.403 41.200 40.800 -0.004 0.000 0.966 135 D HN 0.240 nan 8.370 nan 0.000 0.476 136 L N -0.237 120.980 121.223 -0.009 0.000 2.332 136 L HA 0.494 4.835 4.340 0.001 0.000 0.269 136 L C -0.527 176.335 176.870 -0.013 0.000 1.016 136 L CA -0.866 53.967 54.840 -0.013 0.000 0.809 136 L CB 1.468 43.517 42.059 -0.016 0.000 1.280 136 L HN -0.051 nan 8.230 nan 0.000 0.447 137 M N 2.008 121.598 119.600 -0.017 0.000 2.181 137 M HA 0.686 5.167 4.480 0.001 0.000 0.323 137 M C -0.551 175.735 176.300 -0.023 0.000 1.004 137 M CA -0.692 54.598 55.300 -0.017 0.000 0.941 137 M CB 1.201 33.793 32.600 -0.014 0.000 1.579 137 M HN 0.578 nan 8.290 nan 0.000 0.427 138 A N 4.622 127.430 122.820 -0.020 0.000 2.553 138 A HA 0.487 4.808 4.320 0.001 0.000 0.258 138 A C 0.501 178.068 177.584 -0.028 0.000 1.069 138 A CA 0.341 52.364 52.037 -0.023 0.000 0.767 138 A CB -1.069 17.921 19.000 -0.017 0.000 0.997 138 A HN 1.273 nan 8.150 nan 0.000 0.512 139 A N 3.539 126.335 122.820 -0.040 0.000 2.524 139 A HA 0.504 4.825 4.320 0.001 0.000 0.250 139 A C 1.044 178.608 177.584 -0.035 0.000 1.078 139 A CA 0.434 52.439 52.037 -0.053 0.000 0.761 139 A CB -0.240 18.711 19.000 -0.083 0.000 1.012 139 A HN 1.576 nan 8.150 nan 0.000 0.500 140 G N 0.891 109.676 108.800 -0.025 0.000 2.537 140 G HA2 0.418 4.379 3.960 0.001 0.000 0.297 140 G HA3 0.418 4.379 3.960 0.001 0.000 0.297 140 G C 0.362 175.266 174.900 0.006 0.000 1.310 140 G CA -0.011 45.086 45.100 -0.005 0.000 1.027 140 G HN 0.894 nan 8.290 nan 0.000 0.505 141 N N -1.281 117.434 118.700 0.025 0.000 2.238 141 N HA 0.180 4.921 4.740 0.001 0.000 0.235 141 N C 1.302 176.853 175.510 0.068 0.000 1.209 141 N CA 0.387 53.463 53.050 0.044 0.000 0.879 141 N CB 0.539 39.044 38.487 0.030 0.000 1.136 141 N HN 0.411 nan 8.380 nan 0.000 0.517 142 A N 1.006 123.870 122.820 0.073 0.000 1.978 142 A HA -0.067 4.254 4.320 0.001 0.000 0.220 142 A C 1.919 179.575 177.584 0.119 0.000 1.170 142 A CA 0.817 52.904 52.037 0.085 0.000 0.636 142 A CB -0.587 18.462 19.000 0.081 0.000 0.810 142 A HN 0.269 nan 8.150 nan 0.000 0.448 143 I N 0.618 121.287 120.570 0.165 0.000 2.761 143 I HA -0.223 3.948 4.170 0.001 0.000 0.266 143 I C 1.753 177.982 176.117 0.186 0.000 1.239 143 I CA 1.406 62.834 61.300 0.213 0.000 1.451 143 I CB -0.330 37.893 38.000 0.372 0.000 1.096 143 I HN 0.457 nan 8.210 nan 0.000 0.465 144 E N -0.159 120.143 120.200 0.171 0.000 2.274 144 E HA -0.162 4.189 4.350 0.001 0.000 0.194 144 E C 2.088 178.805 176.600 0.195 0.000 0.996 144 E CA 0.286 56.811 56.400 0.210 0.000 0.840 144 E CB -0.134 29.632 29.700 0.111 0.000 0.772 144 E HN 0.511 nan 8.360 nan 0.000 0.491 145 R N 0.614 121.189 120.500 0.126 0.000 2.117 145 R HA -0.124 4.216 4.340 0.001 0.000 0.243 145 R C 2.312 178.664 176.300 0.086 0.000 1.143 145 R CA 1.353 57.510 56.100 0.094 0.000 0.968 145 R CB -0.365 29.980 30.300 0.074 0.000 0.863 145 R HN 0.081 nan 8.270 nan 0.000 0.444 146 S N 0.090 115.831 115.700 0.068 0.000 2.462 146 S HA -0.145 4.326 4.470 0.001 0.000 0.243 146 S C 1.477 176.017 174.600 -0.100 0.000 1.003 146 S CA 0.930 59.123 58.200 -0.012 0.000 0.970 146 S CB -0.382 62.782 63.200 -0.061 0.000 0.762 146 S HN 0.444 nan 8.310 nan 0.000 0.510 147 H N 0.756 119.815 119.070 -0.019 0.000 2.462 147 H HA 0.099 4.656 4.556 0.001 0.000 0.292 147 H C 2.275 177.567 175.328 -0.059 0.000 1.049 147 H CA 0.963 56.978 56.048 -0.055 0.000 1.334 147 H CB 0.019 29.752 29.762 -0.048 0.000 1.404 147 H HN 0.387 nan 8.280 nan 0.000 0.544 148 K N 1.075 121.518 120.400 0.071 0.000 1.973 148 K HA -0.148 4.173 4.320 0.001 0.000 0.212 148 K C 1.748 178.355 176.600 0.012 0.000 1.047 148 K CA 1.219 57.528 56.287 0.037 0.000 0.937 148 K CB 0.103 32.624 32.500 0.036 0.000 0.721 148 K HN 0.102 nan 8.250 nan 0.000 0.440 149 N N 1.311 120.024 118.700 0.022 0.000 2.091 149 N HA -0.201 4.540 4.740 0.001 0.000 0.193 149 N C 1.843 177.329 175.510 -0.041 0.000 1.021 149 N CA 1.482 54.562 53.050 0.049 0.000 0.862 149 N CB -0.368 38.203 38.487 0.139 0.000 1.018 149 N HN 0.296 nan 8.380 nan 0.000 0.429 150 I N 0.266 120.689 120.570 -0.245 0.000 2.208 150 I HA -0.267 3.904 4.170 0.001 0.000 0.245 150 I C 1.905 177.969 176.117 -0.089 0.000 1.097 150 I CA 0.994 62.042 61.300 -0.420 0.000 1.363 150 I CB -0.269 37.478 38.000 -0.421 0.000 1.051 150 I HN 0.081 nan 8.210 nan 0.000 0.413 151 S N 0.227 115.895 115.700 -0.053 0.000 2.382 151 S HA -0.143 4.328 4.470 0.001 0.000 0.228 151 S C 1.830 176.439 174.600 0.015 0.000 1.027 151 S CA 1.023 59.208 58.200 -0.025 0.000 0.991 151 S CB -0.220 62.975 63.200 -0.009 0.000 0.823 151 S HN 0.424 nan 8.310 nan 0.000 0.469 152 E N 1.371 121.593 120.200 0.037 0.000 2.007 152 E HA -0.057 4.293 4.350 0.001 0.000 0.194 152 E C 2.134 178.822 176.600 0.146 0.000 0.999 152 E CA 0.865 57.303 56.400 0.063 0.000 0.811 152 E CB -0.401 29.324 29.700 0.041 0.000 0.762 152 E HN 0.381 nan 8.360 nan 0.000 0.450 153 I N 1.220 121.923 120.570 0.223 0.000 2.361 153 I HA -0.175 3.996 4.170 0.001 0.000 0.251 153 I C 2.376 178.770 176.117 0.462 0.000 1.133 153 I CA 0.887 62.425 61.300 0.397 0.000 1.413 153 I CB -1.334 36.951 38.000 0.475 0.000 1.073 153 I HN -0.046 nan 8.210 nan 0.000 0.424 154 A N 0.943 123.960 122.820 0.330 0.000 1.969 154 A HA -0.168 4.153 4.320 0.001 0.000 0.218 154 A C 2.102 179.669 177.584 -0.029 0.000 1.169 154 A CA 1.412 53.410 52.037 -0.066 0.000 0.635 154 A CB -0.490 18.234 19.000 -0.461 0.000 0.810 154 A HN 0.374 nan 8.150 nan 0.000 0.445 155 N N -0.899 117.836 118.700 0.057 0.000 2.171 155 N HA -0.061 4.680 4.740 0.001 0.000 0.184 155 N C 1.488 177.105 175.510 0.178 0.000 1.021 155 N CA 1.044 54.141 53.050 0.078 0.000 0.854 155 N CB -0.588 37.941 38.487 0.070 0.000 0.994 155 N HN 0.611 nan 8.380 nan 0.000 0.426 156 F N 1.053 121.027 119.950 0.041 0.000 2.120 156 F HA -0.101 4.427 4.527 0.002 0.000 0.300 156 F C 1.451 177.280 175.800 0.048 0.000 1.095 156 F CA 0.892 58.922 58.000 0.050 0.000 1.249 156 F CB 0.150 39.193 39.000 0.071 0.000 0.995 156 F HN -0.011 nan 8.300 nan 0.000 0.480 157 M N 0.258 119.905 119.600 0.079 0.000 2.637 157 M HA 0.060 4.541 4.480 0.001 0.000 0.286 157 M C 1.004 177.280 176.300 -0.039 0.000 1.246 157 M CA -0.239 55.028 55.300 -0.055 0.000 0.978 157 M CB 0.378 32.966 32.600 -0.020 0.000 1.417 157 M HN 0.166 nan 8.290 nan 0.000 0.487 158 L N 0.707 121.922 121.223 -0.013 0.000 2.450 158 L HA -0.129 4.212 4.340 0.001 0.000 0.224 158 L C 2.184 179.046 176.870 -0.013 0.000 1.149 158 L CA 1.547 56.371 54.840 -0.026 0.000 0.816 158 L CB -0.045 42.014 42.059 -0.001 0.000 0.932 158 L HN 0.415 nan 8.230 nan 0.000 0.449 159 S N -3.163 112.531 115.700 -0.010 0.000 2.523 159 S HA 0.203 4.674 4.470 0.001 0.000 0.217 159 S C 0.664 175.282 174.600 0.031 0.000 0.996 159 S CA -0.609 57.598 58.200 0.011 0.000 0.921 159 S CB -0.069 63.133 63.200 0.003 0.000 0.829 159 S HN 0.266 nan 8.310 nan 0.000 0.495 160 E N 1.624 121.834 120.200 0.016 0.000 2.312 160 E HA 0.397 4.748 4.350 0.001 0.000 0.259 160 E C -0.161 176.505 176.600 0.110 0.000 1.122 160 E CA -0.281 56.162 56.400 0.072 0.000 0.922 160 E CB 1.111 30.796 29.700 -0.025 0.000 1.109 160 E HN 0.252 nan 8.360 nan 0.000 0.442 161 S N -0.537 115.295 115.700 0.220 0.000 2.593 161 S HA 0.078 4.549 4.470 0.001 0.000 0.236 161 S C -0.207 174.538 174.600 0.241 0.000 0.991 161 S CA -0.278 58.054 58.200 0.220 0.000 0.963 161 S CB -0.228 63.137 63.200 0.275 0.000 0.865 161 S HN 0.495 nan 8.310 nan 0.000 0.488 162 H N -1.709 117.414 119.070 0.089 0.000 2.894 162 H HA 0.646 5.203 4.556 0.002 0.000 0.367 162 H C -1.396 174.056 175.328 0.206 0.000 1.144 162 H CA -1.162 54.956 56.048 0.116 0.000 1.180 162 H CB 0.950 30.758 29.762 0.077 0.000 1.758 162 H HN 0.100 nan 8.280 nan 0.000 0.541 163 F N 4.464 124.377 119.950 -0.063 0.000 2.686 163 F HA 0.367 4.895 4.527 0.001 0.000 0.365 163 F C -2.540 173.282 175.800 0.036 0.000 1.196 163 F CA -2.391 55.567 58.000 -0.070 0.000 1.198 163 F CB 2.090 41.075 39.000 -0.024 0.000 1.454 163 F HN 0.430 nan 8.300 nan 0.000 0.539 164 P HA -0.003 nan 4.420 nan 0.000 0.226 164 P C -1.045 176.096 177.300 -0.265 0.000 1.758 164 P CA 0.181 63.209 63.100 -0.120 0.000 0.896 164 P CB -0.613 31.093 31.700 0.010 0.000 1.784 165 Y N 1.073 120.983 120.300 -0.651 0.000 2.383 165 Y HA 0.255 4.806 4.550 0.001 0.000 0.344 165 Y C -0.099 175.592 175.900 -0.348 0.000 0.986 165 Y CA -0.328 57.419 58.100 -0.589 0.000 1.175 165 Y CB 0.878 38.744 38.460 -0.990 0.000 1.152 165 Y HN -0.177 nan 8.280 nan 0.000 0.511 166 V N 7.959 127.677 119.914 -0.326 0.000 2.384 166 V HA 0.275 4.396 4.120 0.001 0.000 0.287 166 V C -0.818 175.054 176.094 -0.371 0.000 1.020 166 V CA -0.894 61.218 62.300 -0.313 0.000 0.850 166 V CB 1.302 32.865 31.823 -0.433 0.000 0.987 166 V HN 0.537 nan 8.190 nan 0.000 0.436 167 L N 6.095 127.169 121.223 -0.249 0.000 2.287 167 L HA 0.648 4.989 4.340 0.001 0.000 0.287 167 L C -0.985 175.695 176.870 -0.316 0.000 1.022 167 L CA 0.003 54.740 54.840 -0.172 0.000 0.814 167 L CB 0.923 42.978 42.059 -0.006 0.000 1.217 167 L HN 0.452 nan 8.230 nan 0.000 0.420 168 F N 5.815 125.708 119.950 -0.095 0.000 2.404 168 F HA 0.530 5.058 4.527 0.001 0.000 0.354 168 F C -0.176 175.637 175.800 0.021 0.000 1.122 168 F CA -0.455 57.457 58.000 -0.146 0.000 1.080 168 F CB 1.190 39.898 39.000 -0.488 0.000 1.131 168 F HN 0.265 nan 8.300 nan 0.000 0.471 169 L N 3.860 125.296 121.223 0.355 0.000 2.331 169 L HA 0.694 5.035 4.340 0.001 0.000 0.275 169 L C -0.638 176.484 176.870 0.419 0.000 1.022 169 L CA -0.665 54.247 54.840 0.119 0.000 0.812 169 L CB 2.044 43.859 42.059 -0.407 0.000 1.257 169 L HN 0.677 nan 8.230 nan 0.000 0.435 170 E N 1.141 121.551 120.200 0.350 0.000 2.416 170 E HA 0.800 5.151 4.350 0.001 0.000 0.280 170 E C -0.764 176.014 176.600 0.296 0.000 1.055 170 E CA -0.890 55.694 56.400 0.307 0.000 0.825 170 E CB 2.268 32.084 29.700 0.193 0.000 1.312 170 E HN 0.799 nan 8.360 nan 0.000 0.452 171 G N 0.225 109.123 108.800 0.163 0.000 2.392 171 G HA2 0.019 3.980 3.960 0.001 0.000 0.677 171 G HA3 0.019 3.980 3.960 0.001 0.000 0.677 171 G C 0.402 175.338 174.900 0.059 0.000 1.334 171 G CA -0.067 45.093 45.100 0.100 0.000 0.961 171 G HN 1.158 nan 8.290 nan 0.000 0.616 172 S N -0.763 114.927 115.700 -0.016 0.000 2.419 172 S HA -0.101 4.370 4.470 0.001 0.000 0.233 172 S C 1.457 175.992 174.600 -0.109 0.000 1.016 172 S CA 1.787 59.964 58.200 -0.039 0.000 0.974 172 S CB -0.351 62.825 63.200 -0.039 0.000 0.786 172 S HN 0.675 nan 8.310 nan 0.000 0.492 173 N N -0.014 118.521 118.700 -0.275 0.000 2.515 173 N HA 0.147 4.888 4.740 0.001 0.000 0.191 173 N C -0.657 174.414 175.510 -0.733 0.000 1.182 173 N CA 0.347 53.081 53.050 -0.527 0.000 0.879 173 N CB 0.005 38.054 38.487 -0.729 0.000 0.984 173 N HN 0.437 nan 8.380 nan 0.000 0.453 174 F N 0.544 120.533 119.950 0.066 0.000 2.810 174 F HA 0.327 4.855 4.527 0.002 0.000 0.353 174 F C -0.089 175.761 175.800 0.084 0.000 1.227 174 F CA -0.659 57.392 58.000 0.084 0.000 1.210 174 F CB 0.016 39.080 39.000 0.106 0.000 1.039 174 F HN -0.163 nan 8.300 nan 0.000 0.509 175 L N 0.297 121.631 121.223 0.185 0.000 2.453 175 L HA 0.158 4.499 4.340 0.001 0.000 0.272 175 L C 1.380 178.400 176.870 0.249 0.000 1.182 175 L CA 0.365 55.306 54.840 0.167 0.000 0.858 175 L CB 0.747 42.889 42.059 0.138 0.000 1.120 175 L HN 0.129 nan 8.230 nan 0.000 0.474 176 T N 0.387 115.020 114.554 0.133 0.000 3.003 176 T HA 0.090 4.441 4.350 0.001 0.000 0.261 176 T C 0.162 174.639 174.700 -0.372 0.000 1.003 176 T CA -0.124 62.008 62.100 0.054 0.000 0.917 176 T CB 0.167 69.052 68.868 0.028 0.000 1.084 176 T HN 0.790 nan 8.240 nan 0.000 0.522 177 E N 0.296 120.330 120.200 -0.277 0.000 2.433 177 E HA 0.419 4.770 4.350 0.001 0.000 0.273 177 E C -1.457 175.055 176.600 -0.147 0.000 0.950 177 E CA -0.961 55.214 56.400 -0.375 0.000 0.796 177 E CB 0.959 30.532 29.700 -0.210 0.000 1.330 177 E HN -0.094 nan 8.360 nan 0.000 0.455 178 N N 0.619 119.259 118.700 -0.100 0.000 2.419 178 N HA 0.367 5.108 4.740 0.001 0.000 0.264 178 N C -0.832 174.682 175.510 0.007 0.000 1.031 178 N CA -0.417 52.650 53.050 0.028 0.000 0.951 178 N CB 0.811 39.336 38.487 0.063 0.000 1.101 178 N HN 0.447 nan 8.380 nan 0.000 0.488 179 I N -1.026 119.557 120.570 0.022 0.000 2.689 179 I HA 0.610 4.781 4.170 0.001 0.000 0.299 179 I C -0.585 175.538 176.117 0.010 0.000 1.059 179 I CA -0.895 60.409 61.300 0.006 0.000 1.055 179 I CB 2.310 40.310 38.000 0.000 0.000 1.243 179 I HN 0.234 nan 8.210 nan 0.000 0.425 180 S N 5.926 121.628 115.700 0.003 0.000 2.640 180 S HA 0.609 5.080 4.470 0.001 0.000 0.320 180 S C -0.495 174.105 174.600 -0.001 0.000 1.097 180 S CA -0.657 57.545 58.200 0.003 0.000 1.092 180 S CB 0.396 63.598 63.200 0.003 0.000 0.988 180 S HN 0.455 nan 8.310 nan 0.000 0.470 181 I N 4.040 124.610 120.570 -0.000 0.000 2.440 181 I HA 0.329 4.500 4.170 0.001 0.000 0.294 181 I C 0.487 176.603 176.117 -0.002 0.000 0.995 181 I CA -0.404 60.894 61.300 -0.002 0.000 1.306 181 I CB 1.244 39.243 38.000 -0.003 0.000 1.407 181 I HN 0.450 nan 8.210 nan 0.000 0.501 182 T N 6.210 120.763 114.554 -0.003 0.000 2.821 182 T HA 0.417 4.768 4.350 0.001 0.000 0.307 182 T C 0.291 174.990 174.700 -0.002 0.000 1.034 182 T CA -0.818 61.281 62.100 -0.002 0.000 0.953 182 T CB 0.597 69.463 68.868 -0.003 0.000 0.968 182 T HN 0.541 nan 8.240 nan 0.000 0.462 183 R N 2.852 123.351 120.500 -0.001 0.000 2.531 183 R HA 0.370 4.711 4.340 0.001 0.000 0.273 183 R C -2.241 174.059 176.300 -0.001 0.000 1.070 183 R CA -1.639 54.461 56.100 -0.001 0.000 1.112 183 R CB -0.173 30.126 30.300 -0.001 0.000 1.049 183 R HN 0.147 nan 8.270 nan 0.000 0.508 184 P HA -0.193 nan 4.420 nan 0.000 0.217 184 P C -0.367 176.932 177.300 -0.001 0.000 1.148 184 P CA 1.504 64.604 63.100 -0.001 0.000 0.828 184 P CB -0.127 31.573 31.700 -0.000 0.000 0.783 185 D N -1.560 118.839 120.400 -0.001 0.000 2.652 185 D HA 0.201 4.842 4.640 0.001 0.000 0.247 185 D C 1.373 177.673 176.300 -0.001 0.000 1.232 185 D CA 0.256 54.255 54.000 -0.001 0.000 0.863 185 D CB -1.342 39.458 40.800 -0.001 0.000 1.023 185 D HN 0.180 nan 8.370 nan 0.000 0.474 186 G N 0.316 109.116 108.800 -0.001 0.000 2.270 186 G HA2 -0.440 3.521 3.960 0.001 0.000 0.268 186 G HA3 -0.440 3.521 3.960 0.001 0.000 0.268 186 G C 0.568 175.468 174.900 -0.001 0.000 0.982 186 G CA 0.273 45.372 45.100 -0.001 0.000 0.628 186 G HN 0.632 nan 8.290 nan 0.000 0.544 187 R N 0.457 120.956 120.500 -0.001 0.000 2.543 187 R HA 0.494 4.835 4.340 0.001 0.000 0.277 187 R C 0.973 177.272 176.300 -0.001 0.000 1.074 187 R CA 0.199 56.299 56.100 -0.001 0.000 1.076 187 R CB 0.738 31.037 30.300 -0.001 0.000 0.993 187 R HN 0.629 nan 8.270 nan 0.000 0.459 188 V N 1.566 121.480 119.914 -0.000 0.000 2.837 188 V HA 0.635 4.755 4.120 0.001 0.000 0.310 188 V C -0.563 175.531 176.094 0.001 0.000 1.059 188 V CA -0.652 61.648 62.300 -0.000 0.000 1.004 188 V CB 1.986 33.809 31.823 0.000 0.000 1.045 188 V HN 0.447 nan 8.190 nan 0.000 0.465 189 V N 3.031 122.946 119.914 0.001 0.000 2.409 189 V HA 0.365 4.486 4.120 0.001 0.000 0.290 189 V C -0.015 176.082 176.094 0.005 0.000 1.017 189 V CA -0.550 61.752 62.300 0.002 0.000 0.841 189 V CB 0.972 32.795 31.823 0.000 0.000 1.003 189 V HN 1.045 nan 8.190 nan 0.000 0.426 190 N N 4.466 123.170 118.700 0.007 0.000 2.429 190 N HA 0.075 4.816 4.740 0.001 0.000 0.271 190 N C -0.850 174.669 175.510 0.015 0.000 1.272 190 N CA 0.040 53.097 53.050 0.012 0.000 0.921 190 N CB 0.480 38.974 38.487 0.012 0.000 1.128 190 N HN 0.492 nan 8.380 nan 0.000 0.481 191 L N 4.073 125.309 121.223 0.021 0.000 2.264 191 L HA 0.281 4.622 4.340 0.001 0.000 0.287 191 L C -0.193 176.709 176.870 0.052 0.000 1.039 191 L CA -0.324 54.532 54.840 0.026 0.000 0.829 191 L CB 0.806 42.879 42.059 0.023 0.000 1.211 191 L HN 0.520 nan 8.230 nan 0.000 0.427 192 E N 4.440 124.665 120.200 0.042 0.000 2.070 192 E HA -0.047 4.303 4.350 0.001 0.000 0.282 192 E C 0.533 177.166 176.600 0.056 0.000 1.104 192 E CA -0.138 56.298 56.400 0.060 0.000 0.876 192 E CB 0.329 30.037 29.700 0.014 0.000 1.055 192 E HN 0.636 nan 8.360 nan 0.000 0.401 193 Y N 4.018 124.316 120.300 -0.003 0.000 2.384 193 Y HA -0.216 4.335 4.550 0.001 0.000 0.289 193 Y C 0.873 176.776 175.900 0.005 0.000 1.152 193 Y CA 1.621 59.722 58.100 0.002 0.000 1.258 193 Y CB -0.155 38.310 38.460 0.008 0.000 0.979 193 Y HN 0.296 nan 8.280 nan 0.000 0.549 194 N N -0.023 118.232 118.700 -0.742 0.000 2.279 194 N HA 0.088 4.828 4.740 0.001 0.000 0.226 194 N C -0.417 174.915 175.510 -0.296 0.000 1.126 194 N CA 0.151 52.775 53.050 -0.711 0.000 0.846 194 N CB 0.250 38.256 38.487 -0.802 0.000 1.050 194 N HN 0.189 nan 8.380 nan 0.000 0.502 195 S N -0.594 114.994 115.700 -0.186 0.000 2.499 195 S HA 0.444 4.915 4.470 0.001 0.000 0.275 195 S C 1.413 175.957 174.600 -0.093 0.000 1.257 195 S CA -0.497 57.638 58.200 -0.109 0.000 1.050 195 S CB 0.508 63.666 63.200 -0.070 0.000 0.937 195 S HN 0.433 nan 8.310 nan 0.000 0.490 196 G N 4.204 112.959 108.800 -0.075 0.000 2.559 196 G HA2 -0.048 3.913 3.960 0.001 0.000 0.216 196 G HA3 -0.048 3.913 3.960 0.001 0.000 0.216 196 G C 1.002 175.871 174.900 -0.050 0.000 1.126 196 G CA 0.357 45.423 45.100 -0.058 0.000 0.778 196 G HN 0.825 nan 8.290 nan 0.000 0.543 197 I N -1.064 119.476 120.570 -0.050 0.000 3.111 197 I HA 0.083 4.254 4.170 0.001 0.000 0.272 197 I C 1.908 177.993 176.117 -0.052 0.000 1.268 197 I CA 0.292 61.566 61.300 -0.043 0.000 1.467 197 I CB 0.117 38.096 38.000 -0.035 0.000 1.087 197 I HN 0.143 nan 8.210 nan 0.000 0.467 198 L N -0.830 120.354 121.223 -0.065 0.000 2.932 198 L HA 0.252 4.593 4.340 0.001 0.000 0.168 198 L C 0.792 177.595 176.870 -0.112 0.000 1.125 198 L CA 0.388 55.180 54.840 -0.080 0.000 0.868 198 L CB -0.213 41.810 42.059 -0.061 0.000 1.496 198 L HN 0.053 nan 8.230 nan 0.000 0.519 199 N N 1.449 120.092 118.700 -0.094 0.000 2.434 199 N HA -0.050 4.691 4.740 0.001 0.000 0.268 199 N C 0.039 175.505 175.510 -0.072 0.000 1.256 199 N CA 0.318 53.318 53.050 -0.083 0.000 0.914 199 N CB 0.605 39.053 38.487 -0.064 0.000 1.088 199 N HN 0.130 nan 8.380 nan 0.000 0.478 200 R N 3.892 124.329 120.500 -0.104 0.000 2.546 200 R HA 0.154 4.495 4.340 0.001 0.000 0.320 200 R C 1.468 177.882 176.300 0.191 0.000 1.021 200 R CA -0.363 55.732 56.100 -0.008 0.000 1.088 200 R CB -0.195 30.050 30.300 -0.091 0.000 1.278 200 R HN 0.631 nan 8.270 nan 0.000 0.557 201 L N 0.660 122.022 121.223 0.232 0.000 2.127 201 L HA -0.182 4.159 4.340 0.001 0.000 0.211 201 L C 1.301 178.280 176.870 0.181 0.000 1.089 201 L CA 1.496 56.515 54.840 0.298 0.000 0.757 201 L CB -0.029 42.179 42.059 0.248 0.000 0.899 201 L HN 0.148 nan 8.230 nan 0.000 0.434 202 D N -0.457 120.015 120.400 0.122 0.000 2.310 202 D HA -0.126 4.515 4.640 0.001 0.000 0.212 202 D C 1.782 178.141 176.300 0.098 0.000 0.965 202 D CA 0.496 54.547 54.000 0.086 0.000 0.879 202 D CB 0.014 40.843 40.800 0.048 0.000 0.921 202 D HN 0.295 nan 8.370 nan 0.000 0.510 203 R N 0.394 120.973 120.500 0.133 0.000 2.328 203 R HA 0.049 4.390 4.340 0.001 0.000 0.207 203 R C 1.927 178.380 176.300 0.255 0.000 1.056 203 R CA 0.162 56.355 56.100 0.155 0.000 1.016 203 R CB -0.258 30.140 30.300 0.165 0.000 0.872 203 R HN 0.338 nan 8.270 nan 0.000 0.471 204 L N -0.539 120.807 121.223 0.206 0.000 2.672 204 L HA 0.097 4.438 4.340 0.001 0.000 0.236 204 L C 1.065 177.996 176.870 0.101 0.000 1.092 204 L CA 0.294 55.227 54.840 0.155 0.000 0.887 204 L CB 0.183 42.260 42.059 0.030 0.000 1.168 204 L HN 0.004 nan 8.230 nan 0.000 0.502 205 T N -0.183 114.425 114.554 0.089 0.000 3.163 205 T HA 0.013 4.364 4.350 0.001 0.000 0.260 205 T C 1.835 176.547 174.700 0.020 0.000 1.156 205 T CA 0.800 62.925 62.100 0.043 0.000 1.072 205 T CB 0.067 68.962 68.868 0.046 0.000 0.937 205 T HN 0.323 nan 8.240 nan 0.000 0.528 206 A N 1.262 124.114 122.820 0.053 0.000 2.066 206 A HA 0.431 4.752 4.320 0.001 0.000 0.218 206 A C 2.591 180.090 177.584 -0.142 0.000 1.157 206 A CA 1.070 53.093 52.037 -0.023 0.000 0.670 206 A CB -0.786 18.194 19.000 -0.032 0.000 0.804 206 A HN 0.532 nan 8.150 nan 0.000 0.453 207 A N 1.313 124.109 122.820 -0.039 0.000 1.930 207 A HA -0.118 4.203 4.320 0.001 0.000 0.217 207 A C 1.447 178.860 177.584 -0.286 0.000 1.175 207 A CA 1.516 53.450 52.037 -0.172 0.000 0.627 207 A CB -0.395 18.491 19.000 -0.191 0.000 0.815 207 A HN 0.680 nan 8.150 nan 0.000 0.443 208 N N -2.580 116.010 118.700 -0.185 0.000 2.328 208 N HA 0.130 4.871 4.740 0.001 0.000 0.247 208 N C -0.462 175.076 175.510 0.047 0.000 1.165 208 N CA -0.400 52.613 53.050 -0.063 0.000 0.873 208 N CB -0.727 37.771 38.487 0.018 0.000 1.125 208 N HN 0.406 nan 8.380 nan 0.000 0.513 209 Y N 0.129 120.437 120.300 0.012 0.000 4.079 209 Y HA -0.236 4.315 4.550 0.002 0.000 0.223 209 Y C 1.517 177.421 175.900 0.007 0.000 1.155 209 Y CA 0.786 58.887 58.100 0.002 0.000 1.805 209 Y CB -1.817 36.636 38.460 -0.013 0.000 1.571 209 Y HN 0.470 nan 8.280 nan 0.000 0.654 210 G N -1.050 107.809 108.800 0.098 0.000 2.153 210 G HA2 -0.352 3.608 3.960 0.001 0.000 0.252 210 G HA3 -0.352 3.608 3.960 0.001 0.000 0.252 210 G C 0.292 175.234 174.900 0.070 0.000 0.994 210 G CA 0.417 45.561 45.100 0.074 0.000 0.698 210 G HN 0.460 nan 8.290 nan 0.000 0.521 211 M N 0.140 119.788 119.600 0.080 0.000 2.114 211 M HA 0.408 4.889 4.480 0.001 0.000 0.280 211 M C -1.613 174.703 176.300 0.026 0.000 1.209 211 M CA -1.732 53.603 55.300 0.058 0.000 1.044 211 M CB -0.061 32.584 32.600 0.076 0.000 1.404 211 M HN -0.108 nan 8.290 nan 0.000 0.499 212 P HA -0.078 nan 4.420 nan 0.000 0.266 212 P C 0.170 177.432 177.300 -0.063 0.000 1.186 212 P CA 0.157 63.247 63.100 -0.018 0.000 0.767 212 P CB 0.384 32.073 31.700 -0.019 0.000 0.820 213 I N 1.534 122.058 120.570 -0.077 0.000 2.244 213 I HA -0.088 4.083 4.170 0.001 0.000 0.231 213 I C 0.865 176.785 176.117 -0.328 0.000 1.065 213 I CA 1.503 62.724 61.300 -0.131 0.000 1.358 213 I CB -0.974 36.995 38.000 -0.052 0.000 1.130 213 I HN 0.329 nan 8.210 nan 0.000 0.411 214 N N 2.106 120.620 118.700 -0.309 0.000 3.050 214 N HA 0.075 4.816 4.740 0.001 0.000 0.289 214 N C -0.604 174.587 175.510 -0.533 0.000 1.209 214 N CA 0.263 52.959 53.050 -0.588 0.000 1.154 214 N CB 0.363 38.798 38.487 -0.088 0.000 1.444 214 N HN 0.083 nan 8.380 nan 0.000 0.529 215 S N 0.747 116.018 115.700 -0.715 0.000 2.533 215 S HA 0.204 4.675 4.470 0.001 0.000 0.271 215 S C -0.937 173.669 174.600 0.010 0.000 1.143 215 S CA -0.861 57.240 58.200 -0.166 0.000 0.891 215 S CB 1.077 64.222 63.200 -0.092 0.000 1.105 215 S HN 0.385 nan 8.310 nan 0.000 0.468 216 N N 3.701 122.497 118.700 0.161 0.000 2.421 216 N HA 0.179 4.920 4.740 0.001 0.000 0.260 216 N C -0.210 175.362 175.510 0.103 0.000 1.173 216 N CA 0.079 53.228 53.050 0.164 0.000 0.960 216 N CB -0.382 38.191 38.487 0.143 0.000 1.273 216 N HN 0.620 nan 8.380 nan 0.000 0.497 217 L N 2.894 124.176 121.223 0.098 0.000 2.912 217 L HA 0.198 4.539 4.340 0.001 0.000 0.240 217 L C 1.752 178.702 176.870 0.132 0.000 1.262 217 L CA -0.385 54.515 54.840 0.101 0.000 1.058 217 L CB -0.085 42.031 42.059 0.095 0.000 1.383 217 L HN 0.552 nan 8.230 nan 0.000 0.512 218 C N 0.261 119.635 119.300 0.123 0.000 2.446 218 C HA 0.012 4.473 4.460 0.001 0.000 0.277 218 C C 1.527 176.621 174.990 0.174 0.000 1.275 218 C CA 0.140 59.244 59.018 0.144 0.000 1.727 218 C CB -0.305 27.506 27.740 0.118 0.000 2.010 218 C HN 0.379 nan 8.230 nan 0.000 0.486 219 I N 2.666 123.318 120.570 0.138 0.000 2.471 219 I HA 0.097 4.268 4.170 0.001 0.000 0.286 219 I C 0.033 176.211 176.117 0.101 0.000 1.079 219 I CA 0.375 61.755 61.300 0.134 0.000 1.398 219 I CB 0.140 38.205 38.000 0.108 0.000 1.403 219 I HN 0.377 nan 8.210 nan 0.000 0.530 220 N N 6.328 125.070 118.700 0.070 0.000 2.497 220 N HA 0.079 4.820 4.740 0.001 0.000 0.268 220 N C -0.168 175.271 175.510 -0.118 0.000 1.171 220 N CA -0.522 52.488 53.050 -0.067 0.000 0.948 220 N CB 0.824 39.177 38.487 -0.222 0.000 1.069 220 N HN 0.429 nan 8.380 nan 0.000 0.460 221 K N 2.316 122.632 120.400 -0.141 0.000 2.297 221 K HA 0.142 4.463 4.320 0.001 0.000 0.286 221 K C -0.912 175.551 176.600 -0.228 0.000 1.053 221 K CA -0.038 56.187 56.287 -0.104 0.000 0.940 221 K CB 0.378 32.822 32.500 -0.092 0.000 1.019 221 K HN 0.448 nan 8.250 nan 0.000 0.475 222 F N 3.702 123.628 119.950 -0.040 0.000 2.395 222 F HA 0.124 4.653 4.527 0.002 0.000 0.347 222 F C 0.613 176.385 175.800 -0.047 0.000 1.157 222 F CA -0.390 57.584 58.000 -0.043 0.000 1.272 222 F CB 0.650 39.636 39.000 -0.024 0.000 1.607 222 F HN 0.126 nan 8.300 nan 0.000 0.571 223 V N 3.153 123.086 119.914 0.032 0.000 3.264 223 V HA 0.339 4.460 4.120 0.001 0.000 0.304 223 V C -0.209 175.914 176.094 0.047 0.000 1.086 223 V CA -0.207 62.102 62.300 0.016 0.000 1.090 223 V CB 1.597 33.383 31.823 -0.061 0.000 1.112 223 V HN 0.829 nan 8.190 nan 0.000 0.472 224 N N 0.713 119.443 118.700 0.050 0.000 2.831 224 N HA 0.533 5.273 4.740 0.001 0.000 0.276 224 N C -0.221 175.360 175.510 0.119 0.000 1.416 224 N CA -0.549 52.542 53.050 0.068 0.000 0.799 224 N CB 1.679 40.194 38.487 0.046 0.000 1.554 224 N HN 0.711 nan 8.380 nan 0.000 0.541 225 H N -1.971 117.096 119.070 -0.004 0.000 1.762 225 H HA 0.400 4.957 4.556 0.002 0.000 0.147 225 H C -0.246 175.080 175.328 -0.003 0.000 1.063 225 H CA 0.631 56.675 56.048 -0.006 0.000 1.081 225 H CB 0.295 30.052 29.762 -0.008 0.000 0.814 225 H HN 0.317 nan 8.280 nan 0.000 0.296 226 K N 0.488 120.801 120.400 -0.145 0.000 3.169 226 K HA 0.126 4.447 4.320 0.001 0.000 0.251 226 K C 1.254 177.819 176.600 -0.059 0.000 0.992 226 K CA 0.511 56.704 56.287 -0.155 0.000 1.643 226 K CB -0.747 31.704 32.500 -0.082 0.000 2.979 226 K HN 0.404 nan 8.250 nan 0.000 0.905 227 D N 1.747 122.127 120.400 -0.032 0.000 2.218 227 D HA -0.159 4.482 4.640 0.001 0.000 0.204 227 D C 0.044 176.348 176.300 0.007 0.000 0.976 227 D CA 0.816 54.808 54.000 -0.013 0.000 0.853 227 D CB -0.359 40.435 40.800 -0.010 0.000 0.939 227 D HN 0.408 nan 8.370 nan 0.000 0.481 228 K N 1.377 121.792 120.400 0.024 0.000 2.163 228 K HA 0.142 4.463 4.320 0.001 0.000 0.267 228 K C 0.010 176.644 176.600 0.057 0.000 1.098 228 K CA -0.290 56.025 56.287 0.046 0.000 1.062 228 K CB 0.276 32.816 32.500 0.067 0.000 1.033 228 K HN -0.098 nan 8.250 nan 0.000 0.396 229 S N 4.693 120.423 115.700 0.050 0.000 2.584 229 S HA 0.504 4.975 4.470 0.001 0.000 0.273 229 S C 0.070 174.722 174.600 0.087 0.000 1.311 229 S CA -0.941 57.301 58.200 0.071 0.000 1.034 229 S CB 0.215 63.455 63.200 0.067 0.000 0.939 229 S HN 0.647 nan 8.310 nan 0.000 0.513 230 I N 1.625 122.251 120.570 0.093 0.000 2.894 230 I HA 0.536 4.707 4.170 0.001 0.000 0.302 230 I C -0.866 175.249 176.117 -0.003 0.000 1.188 230 I CA -1.164 60.165 61.300 0.048 0.000 1.014 230 I CB 2.209 40.201 38.000 -0.013 0.000 1.242 230 I HN 0.650 nan 8.210 nan 0.000 0.430 231 M N 5.266 124.795 119.600 -0.120 0.000 2.318 231 M HA 0.605 5.086 4.480 0.001 0.000 0.347 231 M C -1.793 174.289 176.300 -0.364 0.000 1.175 231 M CA -0.619 54.401 55.300 -0.466 0.000 1.075 231 M CB 1.573 33.819 32.600 -0.590 0.000 1.614 231 M HN 0.627 nan 8.290 nan 0.000 0.456 232 L N 4.304 125.269 121.223 -0.429 0.000 2.346 232 L HA 0.475 4.816 4.340 0.001 0.000 0.276 232 L C -0.887 175.883 176.870 -0.167 0.000 1.006 232 L CA -0.763 53.880 54.840 -0.329 0.000 0.817 232 L CB 2.059 43.731 42.059 -0.645 0.000 1.272 232 L HN 0.716 nan 8.230 nan 0.000 0.421 233 Q N 2.553 122.337 119.800 -0.026 0.000 2.381 233 Q HA 0.573 4.914 4.340 0.001 0.000 0.263 233 Q C -0.679 175.297 176.000 -0.040 0.000 1.030 233 Q CA -0.451 55.216 55.803 -0.226 0.000 0.772 233 Q CB 2.362 30.630 28.738 -0.783 0.000 1.232 233 Q HN 0.706 nan 8.270 nan 0.000 0.476 234 A N 1.968 124.938 122.820 0.250 0.000 2.256 234 A HA 0.696 5.017 4.320 0.001 0.000 0.317 234 A C 0.066 177.888 177.584 0.397 0.000 1.318 234 A CA -0.537 51.672 52.037 0.287 0.000 0.894 234 A CB 0.577 19.739 19.000 0.270 0.000 1.165 234 A HN 0.765 nan 8.150 nan 0.000 0.525 235 A N 2.776 125.809 122.820 0.355 0.000 2.546 235 A HA 0.445 4.766 4.320 0.001 0.000 0.243 235 A C 0.726 178.359 177.584 0.082 0.000 1.063 235 A CA 0.170 52.319 52.037 0.187 0.000 0.757 235 A CB -0.156 18.880 19.000 0.060 0.000 0.991 235 A HN 0.884 nan 8.150 nan 0.000 0.503 236 S N 2.065 117.799 115.700 0.057 0.000 2.448 236 S HA 0.360 4.831 4.470 0.001 0.000 0.279 236 S C -0.094 174.502 174.600 -0.007 0.000 1.195 236 S CA 0.027 58.250 58.200 0.038 0.000 1.051 236 S CB -0.131 63.163 63.200 0.155 0.000 0.948 236 S HN 0.493 nan 8.310 nan 0.000 0.493 237 I N 4.415 124.908 120.570 -0.129 0.000 2.359 237 I HA 0.333 4.504 4.170 0.001 0.000 0.284 237 I C -0.902 175.099 176.117 -0.193 0.000 1.018 237 I CA -0.533 60.696 61.300 -0.120 0.000 1.173 237 I CB 0.570 38.513 38.000 -0.095 0.000 1.326 237 I HN 0.544 nan 8.210 nan 0.000 0.462 238 Y N 3.879 124.113 120.300 -0.109 0.000 2.420 238 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 238 Y C 0.679 176.810 175.900 0.386 0.000 1.094 238 Y CA -0.539 57.640 58.100 0.132 0.000 1.126 238 Y CB 2.153 40.676 38.460 0.106 0.000 1.217 238 Y HN 0.452 nan 8.280 nan 0.000 0.462 239 T N -0.104 114.798 114.554 0.581 0.000 2.906 239 T HA 0.297 4.648 4.350 0.001 0.000 0.295 239 T C -0.831 173.908 174.700 0.065 0.000 1.061 239 T CA -1.269 61.063 62.100 0.387 0.000 1.000 239 T CB 1.799 70.776 68.868 0.182 0.000 1.103 239 T HN 0.327 nan 8.240 nan 0.000 0.486 240 Q N 1.476 121.164 119.800 -0.188 0.000 2.503 240 Q HA 0.312 4.653 4.340 0.001 0.000 0.227 240 Q C 1.417 177.324 176.000 -0.155 0.000 1.109 240 Q CA -0.142 55.380 55.803 -0.469 0.000 0.922 240 Q CB 0.821 29.154 28.738 -0.676 0.000 1.249 240 Q HN 1.088 nan 8.270 nan 0.000 0.530 241 G N 2.744 111.480 108.800 -0.106 0.000 2.442 241 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 241 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 241 G C 0.631 175.510 174.900 -0.035 0.000 1.141 241 G CA 0.961 46.043 45.100 -0.030 0.000 0.763 241 G HN 0.587 nan 8.290 nan 0.000 0.554 242 D N -0.806 119.549 120.400 -0.076 0.000 2.338 242 D HA 0.289 4.930 4.640 0.001 0.000 0.239 242 D C 1.786 178.060 176.300 -0.045 0.000 1.095 242 D CA 0.680 54.644 54.000 -0.060 0.000 0.888 242 D CB -0.426 40.329 40.800 -0.075 0.000 0.899 242 D HN 0.389 nan 8.370 nan 0.000 0.525 243 G N 0.126 108.906 108.800 -0.034 0.000 2.257 243 G HA2 -0.409 3.552 3.960 0.001 0.000 0.267 243 G HA3 -0.409 3.552 3.960 0.001 0.000 0.267 243 G C 0.599 175.474 174.900 -0.043 0.000 0.984 243 G CA 0.305 45.396 45.100 -0.016 0.000 0.626 243 G HN 0.477 nan 8.290 nan 0.000 0.540 244 R N 1.050 121.506 120.500 -0.075 0.000 2.822 244 R HA 0.458 4.799 4.340 0.001 0.000 0.277 244 R C 0.914 177.153 176.300 -0.102 0.000 1.102 244 R CA 0.156 56.209 56.100 -0.079 0.000 1.207 244 R CB 0.233 30.482 30.300 -0.084 0.000 1.139 244 R HN 0.564 nan 8.270 nan 0.000 0.557 245 E N 0.702 120.866 120.200 -0.060 0.000 2.345 245 E HA 0.002 4.353 4.350 0.001 0.000 0.259 245 E C -0.817 175.777 176.600 -0.009 0.000 1.117 245 E CA -0.377 56.021 56.400 -0.004 0.000 0.913 245 E CB 0.372 30.100 29.700 0.047 0.000 1.057 245 E HN 0.382 nan 8.360 nan 0.000 0.432 246 W N 0.807 122.113 121.300 0.009 0.000 2.238 246 W HA 0.090 4.751 4.660 0.001 0.000 0.321 246 W C 0.444 176.947 176.519 -0.025 0.000 1.293 246 W CA -0.027 57.315 57.345 -0.006 0.000 1.204 246 W CB 0.678 30.108 29.460 -0.050 0.000 1.167 246 W HN 0.389 nan 8.180 nan 0.000 0.553 247 D N 2.041 122.595 120.400 0.257 0.000 2.338 247 D HA -0.007 4.634 4.640 0.001 0.000 0.255 247 D C 1.280 177.674 176.300 0.157 0.000 1.237 247 D CA 0.460 54.555 54.000 0.158 0.000 0.883 247 D CB 1.340 42.209 40.800 0.115 0.000 1.087 247 D HN 0.267 nan 8.370 nan 0.000 0.485 248 S N 3.632 119.380 115.700 0.081 0.000 2.423 248 S HA -0.216 4.255 4.470 0.001 0.000 0.238 248 S C 1.653 176.296 174.600 0.072 0.000 1.028 248 S CA 1.168 59.386 58.200 0.031 0.000 1.000 248 S CB -0.023 63.176 63.200 -0.003 0.000 0.797 248 S HN 0.582 nan 8.310 nan 0.000 0.487 249 K N 0.501 120.959 120.400 0.096 0.000 2.025 249 K HA -0.021 4.300 4.320 0.001 0.000 0.207 249 K C 1.974 178.691 176.600 0.195 0.000 1.049 249 K CA 1.414 57.794 56.287 0.156 0.000 0.933 249 K CB -0.248 32.319 32.500 0.112 0.000 0.714 249 K HN 0.372 nan 8.250 nan 0.000 0.438 250 I N 0.926 121.598 120.570 0.170 0.000 2.226 250 I HA -0.300 3.871 4.170 0.001 0.000 0.245 250 I C 2.718 178.912 176.117 0.129 0.000 1.100 250 I CA 1.082 62.498 61.300 0.194 0.000 1.374 250 I CB -0.206 37.971 38.000 0.295 0.000 1.057 250 I HN 0.303 nan 8.210 nan 0.000 0.413 251 M N 0.120 119.730 119.600 0.016 0.000 2.082 251 M HA -0.299 4.182 4.480 0.001 0.000 0.258 251 M C 2.407 178.625 176.300 -0.137 0.000 1.069 251 M CA 2.197 57.269 55.300 -0.380 0.000 1.102 251 M CB -0.298 31.893 32.600 -0.682 0.000 1.336 251 M HN 0.248 nan 8.290 nan 0.000 0.404 252 F N 1.102 120.985 119.950 -0.110 0.000 2.095 252 F HA -0.231 4.297 4.527 0.001 0.000 0.298 252 F C 1.977 177.807 175.800 0.049 0.000 1.104 252 F CA 2.127 60.115 58.000 -0.020 0.000 1.232 252 F CB -0.511 38.495 39.000 0.011 0.000 0.987 252 F HN 0.209 nan 8.300 nan 0.000 0.475 253 E N 0.360 120.448 120.200 -0.187 0.000 2.110 253 E HA -0.189 4.162 4.350 0.001 0.000 0.193 253 E C 2.322 178.847 176.600 -0.126 0.000 0.988 253 E CA 1.627 57.890 56.400 -0.228 0.000 0.804 253 E CB -0.232 29.454 29.700 -0.023 0.000 0.745 253 E HN 0.498 nan 8.360 nan 0.000 0.458 254 I N 0.390 120.906 120.570 -0.091 0.000 2.113 254 I HA -0.317 3.854 4.170 0.001 0.000 0.238 254 I C 2.498 178.537 176.117 -0.131 0.000 1.070 254 I CA 1.160 62.377 61.300 -0.137 0.000 1.332 254 I CB -0.200 37.618 38.000 -0.302 0.000 1.044 254 I HN 0.134 nan 8.210 nan 0.000 0.402 255 M N -0.349 119.193 119.600 -0.096 0.000 2.144 255 M HA -0.279 4.201 4.480 0.001 0.000 0.260 255 M C 2.205 178.432 176.300 -0.122 0.000 1.067 255 M CA 2.108 57.362 55.300 -0.077 0.000 1.095 255 M CB -0.361 32.234 32.600 -0.008 0.000 1.365 255 M HN 0.193 nan 8.290 nan 0.000 0.406 256 F N 0.503 120.232 119.950 -0.368 0.000 2.146 256 F HA -0.244 4.284 4.527 0.001 0.000 0.298 256 F C 2.010 177.701 175.800 -0.181 0.000 1.096 256 F CA 2.199 59.986 58.000 -0.354 0.000 1.275 256 F CB -0.275 38.356 39.000 -0.614 0.000 1.008 256 F HN 0.197 nan 8.300 nan 0.000 0.480 257 D N 0.189 120.579 120.400 -0.017 0.000 2.123 257 D HA -0.217 4.424 4.640 0.001 0.000 0.196 257 D C 2.229 178.487 176.300 -0.069 0.000 0.992 257 D CA 1.809 55.801 54.000 -0.013 0.000 0.833 257 D CB -0.152 40.670 40.800 0.036 0.000 0.954 257 D HN 0.249 nan 8.370 nan 0.000 0.455 258 I N 0.743 121.269 120.570 -0.074 0.000 2.179 258 I HA -0.222 3.948 4.170 0.001 0.000 0.242 258 I C 2.488 178.561 176.117 -0.073 0.000 1.088 258 I CA 1.396 62.666 61.300 -0.050 0.000 1.357 258 I CB -1.354 36.612 38.000 -0.057 0.000 1.051 258 I HN 0.184 nan 8.210 nan 0.000 0.409 259 S N 0.672 116.288 115.700 -0.139 0.000 2.383 259 S HA -0.164 4.307 4.470 0.001 0.000 0.227 259 S C 2.045 176.535 174.600 -0.183 0.000 1.026 259 S CA 1.645 59.762 58.200 -0.138 0.000 0.981 259 S CB -1.256 61.844 63.200 -0.168 0.000 0.818 259 S HN 0.611 nan 8.310 nan 0.000 0.472 260 T N 0.319 114.695 114.554 -0.296 0.000 2.746 260 T HA -0.124 4.226 4.350 0.001 0.000 0.267 260 T C 1.914 176.546 174.700 -0.113 0.000 1.039 260 T CA 1.839 63.806 62.100 -0.223 0.000 1.142 260 T CB -1.591 67.137 68.868 -0.233 0.000 0.866 260 T HN 0.438 nan 8.240 nan 0.000 0.444 261 T N 1.842 116.349 114.554 -0.078 0.000 2.720 261 T HA -0.120 4.231 4.350 0.001 0.000 0.268 261 T C 2.291 176.954 174.700 -0.062 0.000 1.037 261 T CA 1.504 63.583 62.100 -0.035 0.000 1.144 261 T CB -0.779 68.094 68.868 0.007 0.000 0.864 261 T HN 0.474 nan 8.240 nan 0.000 0.444 262 S N 0.616 116.281 115.700 -0.059 0.000 2.383 262 S HA -0.022 4.449 4.470 0.001 0.000 0.229 262 S C 1.949 176.379 174.600 -0.282 0.000 1.030 262 S CA 0.908 59.041 58.200 -0.111 0.000 1.002 262 S CB -0.470 62.759 63.200 0.048 0.000 0.829 262 S HN 0.413 nan 8.310 nan 0.000 0.467 263 L N 0.426 121.531 121.223 -0.196 0.000 2.109 263 L HA 0.017 4.358 4.340 0.001 0.000 0.207 263 L C 2.756 179.507 176.870 -0.198 0.000 1.086 263 L CA 1.159 55.860 54.840 -0.231 0.000 0.760 263 L CB -0.433 41.455 42.059 -0.284 0.000 0.910 263 L HN 0.268 nan 8.230 nan 0.000 0.437 264 R N 0.058 120.474 120.500 -0.139 0.000 2.096 264 R HA -0.126 4.214 4.340 0.001 0.000 0.235 264 R C 2.019 178.266 176.300 -0.088 0.000 1.127 264 R CA 1.282 57.333 56.100 -0.082 0.000 0.968 264 R CB -0.033 30.245 30.300 -0.036 0.000 0.861 264 R HN 0.181 nan 8.270 nan 0.000 0.440 265 V N 0.495 120.332 119.914 -0.129 0.000 3.041 265 V HA -0.100 4.020 4.120 0.001 0.000 0.260 265 V C 1.483 177.486 176.094 -0.153 0.000 1.105 265 V CA 0.765 62.995 62.300 -0.117 0.000 1.125 265 V CB -0.051 31.704 31.823 -0.113 0.000 0.730 265 V HN 0.237 nan 8.190 nan 0.000 0.479 266 L N 1.164 122.257 121.223 -0.217 0.000 2.607 266 L HA 0.352 4.693 4.340 0.001 0.000 0.228 266 L C 2.241 179.048 176.870 -0.105 0.000 1.123 266 L CA 1.003 55.738 54.840 -0.174 0.000 0.890 266 L CB -0.861 41.057 42.059 -0.235 0.000 1.103 266 L HN 0.287 nan 8.230 nan 0.000 0.468 267 G N -0.662 108.086 108.800 -0.086 0.000 2.498 267 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 267 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 267 G C 1.764 176.659 174.900 -0.010 0.000 1.119 267 G CA 0.329 45.402 45.100 -0.046 0.000 0.766 267 G HN 0.331 nan 8.290 nan 0.000 0.552 268 R N 0.448 120.937 120.500 -0.017 0.000 2.081 268 R HA -0.021 4.320 4.340 0.001 0.000 0.235 268 R C 1.135 177.460 176.300 0.041 0.000 1.131 268 R CA 1.449 57.549 56.100 0.000 0.000 0.960 268 R CB -0.068 30.237 30.300 0.009 0.000 0.856 268 R HN 0.234 nan 8.270 nan 0.000 0.436 269 D N -0.138 120.280 120.400 0.029 0.000 2.342 269 D HA 0.078 4.719 4.640 0.001 0.000 0.221 269 D C 0.800 177.023 176.300 -0.128 0.000 1.101 269 D CA 0.457 54.459 54.000 0.002 0.000 0.837 269 D CB 0.573 41.449 40.800 0.126 0.000 0.938 269 D HN 0.234 nan 8.370 nan 0.000 0.508 270 L N -0.667 120.511 121.223 -0.075 0.000 3.135 270 L HA 0.196 4.537 4.340 0.001 0.000 0.279 270 L C 1.367 178.223 176.870 -0.025 0.000 1.200 270 L CA -0.256 54.517 54.840 -0.112 0.000 1.016 270 L CB 0.238 42.208 42.059 -0.149 0.000 1.391 270 L HN -0.152 nan 8.230 nan 0.000 0.588 271 F N 1.889 121.766 119.950 -0.122 0.000 2.039 271 F HA -0.136 4.392 4.527 0.001 0.000 0.294 271 F C 2.464 178.212 175.800 -0.087 0.000 1.130 271 F CA 1.779 59.730 58.000 -0.083 0.000 1.189 271 F CB 0.157 39.120 39.000 -0.062 0.000 0.983 271 F HN 0.018 nan 8.300 nan 0.000 0.471 272 E N 0.516 120.624 120.200 -0.153 0.000 2.049 272 E HA -0.297 4.054 4.350 0.001 0.000 0.198 272 E C 2.171 178.610 176.600 -0.268 0.000 1.007 272 E CA 2.043 58.290 56.400 -0.256 0.000 0.809 272 E CB -0.783 28.834 29.700 -0.138 0.000 0.749 272 E HN 0.731 nan 8.360 nan 0.000 0.450 273 Q N 0.259 119.929 119.800 -0.216 0.000 2.230 273 Q HA -0.028 4.313 4.340 0.001 0.000 0.202 273 Q C 2.202 178.106 176.000 -0.159 0.000 0.963 273 Q CA 0.694 56.390 55.803 -0.179 0.000 0.866 273 Q CB -0.287 28.347 28.738 -0.174 0.000 0.931 273 Q HN 0.178 nan 8.270 nan 0.000 0.452 274 L N 1.024 122.144 121.223 -0.170 0.000 2.291 274 L HA -0.019 4.322 4.340 0.001 0.000 0.214 274 L C 1.550 178.316 176.870 -0.173 0.000 1.120 274 L CA 1.769 56.541 54.840 -0.114 0.000 0.799 274 L CB -0.341 41.683 42.059 -0.058 0.000 0.925 274 L HN 0.345 nan 8.230 nan 0.000 0.446 275 T N -2.218 112.138 114.554 -0.331 0.000 3.044 275 T HA 0.135 4.486 4.350 0.001 0.000 0.260 275 T C 0.970 175.520 174.700 -0.251 0.000 1.019 275 T CA 0.440 62.322 62.100 -0.362 0.000 0.921 275 T CB 0.070 68.492 68.868 -0.743 0.000 1.053 275 T HN 0.302 nan 8.240 nan 0.000 0.533 276 S N 0.241 115.820 115.700 -0.202 0.000 3.009 276 S HA 0.446 4.917 4.470 0.001 0.000 0.254 276 S C -0.187 174.354 174.600 -0.098 0.000 1.004 276 S CA -0.534 57.582 58.200 -0.140 0.000 1.119 276 S CB 0.867 63.980 63.200 -0.144 0.000 1.075 276 S HN 0.302 nan 8.310 nan 0.000 0.618 277 K N 0.000 120.348 120.400 -0.087 0.000 2.780 277 K HA 0.000 4.321 4.320 0.001 0.000 0.191 277 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 277 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543