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 2i6b_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVRENILFGM GNPLLDISAV VDKDFLDKYS LKPNDQILAE DKHKELFDEL DATA SEQUENCE VKKFKVEYHA GGSTQNSIKV AQWMIQQPHK AATFFGCIGI DKFGEILKRK DATA SEQUENCE AAEAHVDAHY YEQNEQPTGT CAACITGDNR SLIANLAAAN CYKKEKHLDL DATA SEQUENCE EKNWMLVEKA RVCYIAGFFL TVSPESVLKV AHHASENNRI FTLNLSAPFI DATA SEQUENCE SQFYKESLMK VMPYVDILFG NETEAATFAR EQGFETKDIK EIAKKTQALP DATA SEQUENCE KMNSKRQRIV IFTQGRDDTI MATESEVTAF AVLDQDQKEI IDTNGAGDAF DATA SEQUENCE VGGFLSQLVS DKPLTECIRA GHYAAS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.582 174.600 -0.030 0.000 1.055 3 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 3 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 4 V N 3.005 122.900 119.914 -0.032 0.000 2.539 4 V HA 0.345 4.464 4.120 -0.001 0.000 0.300 4 V C 0.887 176.971 176.094 -0.016 0.000 1.019 4 V CA -0.270 62.015 62.300 -0.024 0.000 1.160 4 V CB -1.333 30.473 31.823 -0.028 0.000 0.901 4 V HN 0.982 nan 8.190 nan 0.000 0.481 5 R N 3.619 124.114 120.500 -0.008 0.000 2.697 5 R HA 0.480 4.819 4.340 -0.001 0.000 0.262 5 R C -0.138 176.170 176.300 0.012 0.000 1.255 5 R CA -0.749 55.350 56.100 -0.000 0.000 1.136 5 R CB 0.634 30.934 30.300 0.001 0.000 1.169 5 R HN 0.779 nan 8.270 nan 0.000 0.594 6 E N 0.501 120.713 120.200 0.020 0.000 2.283 6 E HA 0.109 4.459 4.350 -0.001 0.000 0.267 6 E C -0.411 176.211 176.600 0.038 0.000 1.045 6 E CA -0.759 55.664 56.400 0.037 0.000 0.884 6 E CB 0.656 30.383 29.700 0.044 0.000 1.106 6 E HN 0.558 nan 8.360 nan 0.000 0.408 7 N N 0.842 119.574 118.700 0.054 0.000 2.693 7 N HA -0.252 4.488 4.740 -0.001 0.000 0.249 7 N C 0.539 176.072 175.510 0.038 0.000 1.119 7 N CA 0.570 53.653 53.050 0.055 0.000 0.717 7 N CB -1.132 37.383 38.487 0.047 0.000 1.071 7 N HN 0.496 nan 8.380 nan 0.000 0.555 8 I N -0.164 120.428 120.570 0.037 0.000 2.876 8 I HA 0.043 4.213 4.170 -0.001 0.000 0.264 8 I C 0.778 176.922 176.117 0.045 0.000 1.204 8 I CA 0.675 61.993 61.300 0.030 0.000 1.485 8 I CB 0.306 38.318 38.000 0.019 0.000 1.103 8 I HN 0.263 nan 8.210 nan 0.000 0.446 9 L N 0.595 121.852 121.223 0.056 0.000 2.342 9 L HA 0.435 4.775 4.340 -0.001 0.000 0.276 9 L C -1.222 175.701 176.870 0.089 0.000 0.997 9 L CA -0.594 54.286 54.840 0.066 0.000 0.838 9 L CB 1.008 43.086 42.059 0.033 0.000 1.224 9 L HN 0.007 nan 8.230 nan 0.000 0.416 10 F N 4.408 124.328 119.950 -0.051 0.000 2.404 10 F HA 0.804 5.330 4.527 -0.001 0.000 0.345 10 F C 0.479 176.241 175.800 -0.065 0.000 1.110 10 F CA -0.051 57.876 58.000 -0.122 0.000 1.130 10 F CB 1.228 40.087 39.000 -0.236 0.000 1.129 10 F HN 0.570 nan 8.300 nan 0.000 0.500 11 G N 6.145 114.303 108.800 -1.069 0.000 2.453 11 G HA2 0.632 4.592 3.960 -0.001 0.000 0.323 11 G HA3 0.632 4.592 3.960 -0.001 0.000 0.323 11 G C -1.856 172.278 174.900 -1.276 0.000 1.198 11 G CA -0.922 43.741 45.100 -0.729 0.000 0.959 11 G HN 0.779 nan 8.290 nan 0.000 0.482 12 M N 1.602 120.756 119.600 -0.743 0.000 2.307 12 M HA 0.549 5.029 4.480 -0.001 0.000 0.279 12 M C -0.384 175.465 176.300 -0.751 0.000 1.080 12 M CA -0.142 54.646 55.300 -0.853 0.000 0.964 12 M CB 1.614 33.828 32.600 -0.644 0.000 1.825 12 M HN 1.113 nan 8.290 nan 0.000 0.489 13 G N 2.793 111.097 108.800 -0.828 0.000 2.474 13 G HA2 0.257 4.216 3.960 -0.001 0.000 0.234 13 G HA3 0.257 4.216 3.960 -0.001 0.000 0.234 13 G C -1.793 172.966 174.900 -0.235 0.000 1.204 13 G CA -0.899 43.855 45.100 -0.577 0.000 0.939 13 G HN 0.688 nan 8.290 nan 0.000 0.491 14 N N 2.545 121.320 118.700 0.125 0.000 2.437 14 N HA 0.451 5.190 4.740 -0.001 0.000 0.243 14 N C -2.697 172.938 175.510 0.209 0.000 1.041 14 N CA -1.084 52.074 53.050 0.180 0.000 0.940 14 N CB 1.819 40.406 38.487 0.166 0.000 1.133 14 N HN 0.148 nan 8.380 nan 0.000 0.506 15 P HA 0.191 nan 4.420 nan 0.000 0.288 15 P C -0.881 176.472 177.300 0.088 0.000 1.363 15 P CA -0.052 63.218 63.100 0.284 0.000 0.837 15 P CB 0.806 32.796 31.700 0.484 0.000 0.981 16 L N 3.962 125.198 121.223 0.021 0.000 2.334 16 L HA 0.489 4.828 4.340 -0.001 0.000 0.276 16 L C 0.129 176.947 176.870 -0.085 0.000 1.014 16 L CA -1.317 53.487 54.840 -0.061 0.000 0.815 16 L CB 2.053 44.063 42.059 -0.082 0.000 1.268 16 L HN 0.225 nan 8.230 nan 0.000 0.428 17 L N 2.824 123.958 121.223 -0.148 0.000 2.272 17 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 17 L C -0.467 176.272 176.870 -0.218 0.000 1.032 17 L CA -0.027 54.718 54.840 -0.158 0.000 0.810 17 L CB 0.912 42.859 42.059 -0.186 0.000 1.205 17 L HN 0.408 nan 8.230 nan 0.000 0.422 18 D N 6.044 126.347 120.400 -0.161 0.000 2.302 18 D HA 0.352 4.991 4.640 -0.001 0.000 0.248 18 D C -0.396 175.725 176.300 -0.298 0.000 1.094 18 D CA 0.408 54.295 54.000 -0.189 0.000 0.897 18 D CB 1.764 42.487 40.800 -0.127 0.000 1.200 18 D HN 0.430 nan 8.370 nan 0.000 0.429 19 I N 1.431 121.809 120.570 -0.320 0.000 2.410 19 I HA 0.116 4.285 4.170 -0.001 0.000 0.286 19 I C -0.291 175.659 176.117 -0.278 0.000 1.009 19 I CA -0.360 60.693 61.300 -0.412 0.000 1.111 19 I CB 1.427 39.176 38.000 -0.418 0.000 1.262 19 I HN 0.098 nan 8.210 nan 0.000 0.443 20 S N 4.485 120.015 115.700 -0.284 0.000 2.503 20 S HA 0.954 5.423 4.470 -0.001 0.000 0.301 20 S C -0.064 174.424 174.600 -0.185 0.000 1.087 20 S CA -0.611 57.456 58.200 -0.223 0.000 1.042 20 S CB 2.393 65.441 63.200 -0.253 0.000 1.043 20 S HN 0.759 nan 8.310 nan 0.000 0.489 21 A N 1.426 124.146 122.820 -0.166 0.000 4.504 21 A HA 0.898 5.217 4.320 -0.001 0.000 0.202 21 A C -1.581 175.916 177.584 -0.146 0.000 0.770 21 A CA -0.663 51.290 52.037 -0.140 0.000 0.714 21 A CB 0.439 19.341 19.000 -0.162 0.000 1.741 21 A HN 1.114 nan 8.150 nan 0.000 0.888 22 V N 1.290 121.095 119.914 -0.182 0.000 2.818 22 V HA 0.442 4.561 4.120 -0.001 0.000 0.256 22 V C -0.233 175.679 176.094 -0.304 0.000 0.925 22 V CA -0.213 61.986 62.300 -0.169 0.000 0.908 22 V CB 0.167 31.947 31.823 -0.072 0.000 1.052 22 V HN 1.299 nan 8.190 nan 0.000 0.498 23 V N 0.101 119.741 119.914 -0.456 0.000 3.170 23 V HA 0.867 4.986 4.120 -0.001 0.000 0.309 23 V C -0.095 175.836 176.094 -0.271 0.000 1.071 23 V CA -0.293 61.571 62.300 -0.726 0.000 1.063 23 V CB 1.825 33.147 31.823 -0.835 0.000 1.123 23 V HN 0.782 nan 8.190 nan 0.000 0.464 24 D N 0.072 120.388 120.400 -0.140 0.000 2.228 24 D HA 0.264 4.903 4.640 -0.001 0.000 0.247 24 D C 0.525 176.875 176.300 0.082 0.000 0.995 24 D CA -0.947 53.072 54.000 0.031 0.000 0.903 24 D CB 1.847 42.717 40.800 0.118 0.000 1.205 24 D HN 0.660 nan 8.370 nan 0.000 0.459 25 K N 0.361 120.797 120.400 0.060 0.000 2.211 25 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 25 K C 1.075 177.723 176.600 0.080 0.000 1.047 25 K CA 1.085 57.406 56.287 0.057 0.000 0.935 25 K CB 0.014 32.533 32.500 0.031 0.000 0.728 25 K HN 0.481 nan 8.250 nan 0.000 0.452 26 D N -0.291 120.175 120.400 0.110 0.000 2.182 26 D HA -0.186 4.454 4.640 -0.001 0.000 0.201 26 D C 1.578 177.965 176.300 0.146 0.000 0.986 26 D CA 0.825 54.892 54.000 0.111 0.000 0.847 26 D CB 0.045 40.922 40.800 0.129 0.000 0.942 26 D HN 0.217 nan 8.370 nan 0.000 0.467 27 F N 1.146 121.139 119.950 0.072 0.000 2.259 27 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 27 F C 2.120 177.968 175.800 0.080 0.000 1.088 27 F CA 0.641 58.702 58.000 0.100 0.000 1.358 27 F CB -0.206 38.830 39.000 0.060 0.000 1.040 27 F HN -0.106 nan 8.300 nan 0.000 0.505 28 L N -0.322 120.900 121.223 -0.003 0.000 1.993 28 L HA -0.211 4.129 4.340 -0.001 0.000 0.206 28 L C 2.173 179.003 176.870 -0.068 0.000 1.074 28 L CA 1.702 56.511 54.840 -0.051 0.000 0.746 28 L CB -1.039 41.024 42.059 0.007 0.000 0.896 28 L HN 0.038 nan 8.230 nan 0.000 0.435 29 D N 0.444 120.820 120.400 -0.040 0.000 2.254 29 D HA -0.209 4.430 4.640 -0.001 0.000 0.201 29 D C 1.988 178.232 176.300 -0.093 0.000 0.998 29 D CA 1.223 55.195 54.000 -0.046 0.000 0.885 29 D CB -0.028 40.755 40.800 -0.028 0.000 0.915 29 D HN 0.389 nan 8.370 nan 0.000 0.460 30 K N 0.055 120.361 120.400 -0.156 0.000 2.097 30 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 30 K C 1.477 177.851 176.600 -0.378 0.000 1.050 30 K CA 0.902 57.022 56.287 -0.277 0.000 0.938 30 K CB -0.392 31.897 32.500 -0.353 0.000 0.718 30 K HN 0.366 nan 8.250 nan 0.000 0.442 31 Y N 1.580 121.759 120.300 -0.202 0.000 2.507 31 Y HA 0.057 4.607 4.550 -0.001 0.000 0.254 31 Y C -0.075 175.795 175.900 -0.051 0.000 1.171 31 Y CA -0.384 57.638 58.100 -0.130 0.000 1.238 31 Y CB 0.073 38.464 38.460 -0.113 0.000 1.148 31 Y HN 0.057 nan 8.280 nan 0.000 0.525 32 S N 0.348 116.072 115.700 0.040 0.000 3.310 32 S HA -0.220 4.249 4.470 -0.001 0.000 0.431 32 S C -0.827 173.809 174.600 0.059 0.000 0.807 32 S CA 0.267 58.486 58.200 0.032 0.000 1.358 32 S CB -2.162 61.050 63.200 0.019 0.000 1.027 32 S HN 0.387 nan 8.310 nan 0.000 0.666 33 L N 1.780 123.018 121.223 0.024 0.000 2.406 33 L HA 0.483 4.823 4.340 -0.001 0.000 0.272 33 L C 0.489 177.353 176.870 -0.009 0.000 0.980 33 L CA -0.987 53.854 54.840 0.002 0.000 0.831 33 L CB 1.714 43.756 42.059 -0.027 0.000 1.253 33 L HN 0.378 nan 8.230 nan 0.000 0.406 34 K N 3.997 124.390 120.400 -0.011 0.000 2.484 34 K HA 0.041 4.360 4.320 -0.001 0.000 0.280 34 K C -1.411 175.177 176.600 -0.019 0.000 1.013 34 K CA -1.141 55.139 56.287 -0.012 0.000 1.029 34 K CB 0.750 33.245 32.500 -0.010 0.000 0.902 34 K HN 0.320 nan 8.250 nan 0.000 0.481 35 P HA -0.194 nan 4.420 nan 0.000 0.218 35 P C -0.397 176.888 177.300 -0.025 0.000 1.148 35 P CA 1.444 64.532 63.100 -0.019 0.000 0.822 35 P CB 0.166 31.858 31.700 -0.014 0.000 0.784 36 N N -0.175 118.513 118.700 -0.021 0.000 2.617 36 N HA 0.281 5.021 4.740 -0.001 0.000 0.263 36 N C -1.648 173.852 175.510 -0.018 0.000 1.074 36 N CA -0.377 52.661 53.050 -0.021 0.000 0.841 36 N CB 0.624 39.102 38.487 -0.015 0.000 1.221 36 N HN -0.238 nan 8.380 nan 0.000 0.529 37 D N 1.426 121.811 120.400 -0.026 0.000 2.685 37 D HA 0.198 4.838 4.640 -0.001 0.000 0.236 37 D C -1.742 174.536 176.300 -0.037 0.000 1.233 37 D CA -0.278 53.708 54.000 -0.024 0.000 0.760 37 D CB 1.498 42.282 40.800 -0.026 0.000 1.410 37 D HN 0.278 nan 8.370 nan 0.000 0.439 38 Q N 1.176 120.959 119.800 -0.030 0.000 2.327 38 Q HA 0.659 4.999 4.340 -0.001 0.000 0.270 38 Q C -0.739 175.233 176.000 -0.048 0.000 1.022 38 Q CA -0.682 55.097 55.803 -0.041 0.000 0.773 38 Q CB 1.891 30.618 28.738 -0.019 0.000 1.251 38 Q HN 0.498 nan 8.270 nan 0.000 0.457 39 I N -1.375 119.147 120.570 -0.080 0.000 3.042 39 I HA 0.636 4.805 4.170 -0.001 0.000 0.310 39 I C -1.287 174.765 176.117 -0.109 0.000 1.117 39 I CA -1.246 60.001 61.300 -0.088 0.000 1.003 39 I CB 1.200 39.138 38.000 -0.103 0.000 1.228 39 I HN 0.417 nan 8.210 nan 0.000 0.443 40 L N 3.052 124.222 121.223 -0.089 0.000 2.379 40 L HA 0.811 5.151 4.340 -0.001 0.000 0.269 40 L C 0.626 177.454 176.870 -0.069 0.000 1.084 40 L CA -0.773 54.023 54.840 -0.073 0.000 0.802 40 L CB 1.364 43.390 42.059 -0.055 0.000 1.175 40 L HN 0.906 nan 8.230 nan 0.000 0.448 41 A N 2.217 125.022 122.820 -0.026 0.000 2.440 41 A HA 0.345 4.664 4.320 -0.001 0.000 0.251 41 A C -0.066 177.652 177.584 0.223 0.000 1.089 41 A CA -0.246 51.827 52.037 0.059 0.000 0.779 41 A CB 0.089 19.201 19.000 0.187 0.000 1.022 41 A HN 0.669 nan 8.150 nan 0.000 0.492 42 E N 1.140 121.629 120.200 0.481 0.000 2.243 42 E HA 0.169 4.518 4.350 -0.001 0.000 0.260 42 E C -0.060 176.615 176.600 0.124 0.000 0.985 42 E CA -0.551 55.983 56.400 0.222 0.000 0.858 42 E CB 1.062 30.850 29.700 0.146 0.000 1.210 42 E HN 0.693 nan 8.360 nan 0.000 0.411 43 D N 0.528 120.961 120.400 0.055 0.000 2.228 43 D HA -0.204 4.435 4.640 -0.001 0.000 0.203 43 D C 1.511 177.818 176.300 0.012 0.000 0.988 43 D CA 1.562 55.588 54.000 0.044 0.000 0.864 43 D CB 0.098 40.913 40.800 0.025 0.000 0.928 43 D HN 0.352 nan 8.370 nan 0.000 0.469 44 K N -0.520 119.825 120.400 -0.091 0.000 2.365 44 K HA -0.046 4.273 4.320 -0.001 0.000 0.199 44 K C 0.971 177.535 176.600 -0.059 0.000 1.045 44 K CA 0.883 57.088 56.287 -0.137 0.000 0.962 44 K CB -0.039 32.296 32.500 -0.275 0.000 0.759 44 K HN 0.315 nan 8.250 nan 0.000 0.469 45 H N 1.077 120.192 119.070 0.075 0.000 2.551 45 H HA 0.199 4.755 4.556 -0.001 0.000 0.271 45 H C 0.987 176.186 175.328 -0.214 0.000 0.984 45 H CA 0.078 56.019 56.048 -0.178 0.000 1.164 45 H CB 0.418 30.013 29.762 -0.277 0.000 1.437 45 H HN 0.196 nan 8.280 nan 0.000 0.550 46 K N 0.943 121.416 120.400 0.122 0.000 2.242 46 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 46 K C 1.798 178.518 176.600 0.201 0.000 1.045 46 K CA 1.487 57.894 56.287 0.200 0.000 0.930 46 K CB 0.230 32.830 32.500 0.167 0.000 0.726 46 K HN 0.329 nan 8.250 nan 0.000 0.462 47 E N -0.157 120.120 120.200 0.128 0.000 2.526 47 E HA -0.024 4.325 4.350 -0.001 0.000 0.208 47 E C 1.439 178.081 176.600 0.071 0.000 0.997 47 E CA -0.104 56.404 56.400 0.180 0.000 0.961 47 E CB 0.305 30.152 29.700 0.245 0.000 1.030 47 E HN 0.059 nan 8.360 nan 0.000 0.483 48 L N 0.824 121.799 121.223 -0.413 0.000 2.043 48 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 48 L C 1.403 178.111 176.870 -0.270 0.000 1.075 48 L CA 1.885 56.336 54.840 -0.648 0.000 0.752 48 L CB -0.824 40.486 42.059 -1.249 0.000 0.891 48 L HN 0.143 nan 8.230 nan 0.000 0.432 49 F N 0.154 120.140 119.950 0.059 0.000 2.060 49 F HA -0.144 4.382 4.527 -0.001 0.000 0.295 49 F C 2.299 178.238 175.800 0.232 0.000 1.120 49 F CA 1.513 59.588 58.000 0.126 0.000 1.205 49 F CB -1.333 37.761 39.000 0.157 0.000 0.986 49 F HN 0.127 nan 8.300 nan 0.000 0.470 50 D N -0.254 120.393 120.400 0.411 0.000 2.219 50 D HA -0.136 4.503 4.640 -0.001 0.000 0.205 50 D C 1.374 177.816 176.300 0.237 0.000 0.970 50 D CA 1.176 55.351 54.000 0.291 0.000 0.851 50 D CB -0.563 40.354 40.800 0.194 0.000 0.943 50 D HN 0.560 nan 8.370 nan 0.000 0.488 51 E N -0.104 120.253 120.200 0.262 0.000 2.304 51 E HA 0.124 4.474 4.350 -0.001 0.000 0.212 51 E C 0.821 177.598 176.600 0.295 0.000 1.185 51 E CA -0.010 56.562 56.400 0.287 0.000 1.326 51 E CB 0.144 30.072 29.700 0.380 0.000 1.283 51 E HN 0.143 nan 8.360 nan 0.000 0.440 52 L N -0.436 120.920 121.223 0.221 0.000 2.758 52 L HA 0.141 4.480 4.340 -0.001 0.000 0.234 52 L C 1.492 178.447 176.870 0.141 0.000 1.049 52 L CA 0.385 55.319 54.840 0.155 0.000 0.908 52 L CB 0.930 43.043 42.059 0.090 0.000 1.362 52 L HN 0.116 nan 8.230 nan 0.000 0.499 53 V N -0.208 119.810 119.914 0.173 0.000 3.444 53 V HA -0.052 4.067 4.120 -0.001 0.000 0.271 53 V C 1.705 177.874 176.094 0.124 0.000 1.188 53 V CA 0.892 63.308 62.300 0.194 0.000 1.168 53 V CB -0.680 31.326 31.823 0.305 0.000 0.810 53 V HN 0.250 nan 8.190 nan 0.000 0.500 54 K N 1.228 121.671 120.400 0.071 0.000 4.183 54 K HA 0.222 4.541 4.320 -0.001 0.000 0.171 54 K C 1.829 178.344 176.600 -0.142 0.000 1.146 54 K CA -0.071 56.209 56.287 -0.012 0.000 1.795 54 K CB -0.126 32.373 32.500 -0.002 0.000 2.483 54 K HN 0.105 nan 8.250 nan 0.000 0.523 55 K N 0.835 121.035 120.400 -0.333 0.000 2.588 55 K HA -0.164 4.155 4.320 -0.001 0.000 0.196 55 K C 1.137 177.146 176.600 -0.985 0.000 1.044 55 K CA 1.267 57.110 56.287 -0.740 0.000 0.934 55 K CB -0.426 31.403 32.500 -1.117 0.000 0.773 55 K HN 0.123 nan 8.250 nan 0.000 0.489 56 F N 1.342 121.226 119.950 -0.110 0.000 2.422 56 F HA 0.113 4.640 4.527 -0.001 0.000 0.235 56 F C 1.971 177.726 175.800 -0.076 0.000 1.125 56 F CA 0.225 58.148 58.000 -0.127 0.000 0.977 56 F CB 0.102 38.964 39.000 -0.230 0.000 1.085 56 F HN -0.124 nan 8.300 nan 0.000 0.635 57 K N -0.961 119.521 120.400 0.136 0.000 3.069 57 K HA 0.272 4.591 4.320 -0.001 0.000 0.280 57 K C -0.484 176.164 176.600 0.081 0.000 2.717 57 K CA 0.322 56.656 56.287 0.079 0.000 1.549 57 K CB 0.656 33.189 32.500 0.055 0.000 2.952 57 K HN 0.367 nan 8.250 nan 0.000 0.391 58 V N 1.889 121.826 119.914 0.038 0.000 3.419 58 V HA -0.120 4.000 4.120 -0.001 0.000 0.488 58 V C -1.343 174.788 176.094 0.063 0.000 0.682 58 V CA 0.497 62.798 62.300 0.002 0.000 2.031 58 V CB -1.003 30.822 31.823 0.003 0.000 2.473 58 V HN 0.489 nan 8.190 nan 0.000 0.503 59 E N 5.418 125.578 120.200 -0.067 0.000 2.179 59 E HA 0.661 5.011 4.350 -0.001 0.000 0.275 59 E C -1.319 175.238 176.600 -0.072 0.000 0.945 59 E CA -0.753 55.620 56.400 -0.046 0.000 0.792 59 E CB 1.830 31.339 29.700 -0.319 0.000 1.125 59 E HN 0.757 nan 8.360 nan 0.000 0.397 60 Y N 1.582 121.854 120.300 -0.046 0.000 2.356 60 Y HA 0.282 4.831 4.550 -0.001 0.000 0.334 60 Y C -0.199 175.853 175.900 0.253 0.000 0.958 60 Y CA -0.482 57.632 58.100 0.023 0.000 1.196 60 Y CB 0.837 39.317 38.460 0.033 0.000 1.137 60 Y HN 0.398 nan 8.280 nan 0.000 0.485 61 H N 1.300 120.388 119.070 0.030 0.000 2.823 61 H HA 0.568 5.123 4.556 -0.001 0.000 0.332 61 H C -0.485 174.814 175.328 -0.049 0.000 0.980 61 H CA -1.306 54.728 56.048 -0.024 0.000 1.286 61 H CB 1.604 31.331 29.762 -0.058 0.000 1.541 61 H HN 0.830 nan 8.280 nan 0.000 0.521 62 A N 3.594 126.441 122.820 0.044 0.000 2.524 62 A HA 0.215 4.534 4.320 -0.001 0.000 0.271 62 A C 0.907 178.463 177.584 -0.047 0.000 1.097 62 A CA 0.719 52.750 52.037 -0.009 0.000 0.791 62 A CB -0.490 18.495 19.000 -0.026 0.000 1.028 62 A HN 0.808 nan 8.150 nan 0.000 0.518 63 G N 0.929 109.701 108.800 -0.046 0.000 2.828 63 G HA2 0.783 4.742 3.960 -0.001 0.000 0.244 63 G HA3 0.783 4.742 3.960 -0.001 0.000 0.244 63 G C 0.381 175.237 174.900 -0.072 0.000 1.365 63 G CA -0.324 44.738 45.100 -0.062 0.000 1.041 63 G HN 2.221 nan 8.290 nan 0.000 0.560 64 G N -1.782 106.981 108.800 -0.062 0.000 3.209 64 G HA2 0.201 4.160 3.960 -0.001 0.000 0.686 64 G HA3 0.201 4.160 3.960 -0.001 0.000 0.686 64 G C 0.820 175.709 174.900 -0.018 0.000 1.065 64 G CA 0.632 45.708 45.100 -0.041 0.000 0.812 64 G HN 1.692 nan 8.290 nan 0.000 0.573 65 S N 0.899 116.620 115.700 0.036 0.000 2.372 65 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 65 S C 2.641 177.311 174.600 0.116 0.000 1.044 65 S CA 3.172 61.438 58.200 0.110 0.000 1.050 65 S CB -0.458 62.903 63.200 0.269 0.000 0.901 65 S HN 1.559 nan 8.310 nan 0.000 0.447 66 T N 1.032 115.670 114.554 0.139 0.000 2.708 66 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 66 T C 2.013 176.726 174.700 0.023 0.000 1.037 66 T CA 1.584 63.779 62.100 0.158 0.000 1.146 66 T CB -0.557 68.405 68.868 0.157 0.000 0.865 66 T HN 0.659 nan 8.240 nan 0.000 0.435 67 Q N 0.813 120.497 119.800 -0.192 0.000 2.137 67 Q HA -0.076 4.263 4.340 -0.001 0.000 0.198 67 Q C 2.260 178.043 176.000 -0.361 0.000 0.960 67 Q CA 0.771 56.172 55.803 -0.671 0.000 0.847 67 Q CB -0.066 28.130 28.738 -0.903 0.000 0.915 67 Q HN 0.385 nan 8.270 nan 0.000 0.448 68 N N 0.112 118.699 118.700 -0.188 0.000 2.036 68 N HA -0.152 4.588 4.740 -0.001 0.000 0.195 68 N C 1.900 177.340 175.510 -0.117 0.000 1.037 68 N CA 1.703 54.676 53.050 -0.128 0.000 0.855 68 N CB -0.394 38.055 38.487 -0.064 0.000 1.033 68 N HN 0.150 nan 8.380 nan 0.000 0.423 69 S N 0.964 116.611 115.700 -0.088 0.000 2.365 69 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 69 S C 1.973 176.483 174.600 -0.150 0.000 1.039 69 S CA 0.691 58.816 58.200 -0.125 0.000 1.033 69 S CB -0.164 62.957 63.200 -0.131 0.000 0.887 69 S HN 0.173 nan 8.310 nan 0.000 0.447 70 I N 1.613 122.101 120.570 -0.137 0.000 2.099 70 I HA -0.151 4.018 4.170 -0.001 0.000 0.239 70 I C 2.171 178.227 176.117 -0.101 0.000 1.066 70 I CA 1.479 62.705 61.300 -0.123 0.000 1.324 70 I CB -1.077 36.835 38.000 -0.147 0.000 1.037 70 I HN 0.199 nan 8.210 nan 0.000 0.401 71 K N -0.151 120.168 120.400 -0.135 0.000 2.015 71 K HA -0.193 4.126 4.320 -0.001 0.000 0.216 71 K C 1.960 178.553 176.600 -0.012 0.000 1.052 71 K CA 1.723 57.957 56.287 -0.089 0.000 0.937 71 K CB -0.565 31.853 32.500 -0.137 0.000 0.719 71 K HN 0.134 nan 8.250 nan 0.000 0.446 72 V N 0.693 120.594 119.914 -0.022 0.000 2.982 72 V HA -0.251 3.868 4.120 -0.001 0.000 0.265 72 V C 1.916 178.062 176.094 0.086 0.000 1.122 72 V CA 1.871 64.206 62.300 0.060 0.000 1.143 72 V CB -0.566 31.264 31.823 0.011 0.000 0.726 72 V HN 0.423 nan 8.190 nan 0.000 0.507 73 A N -1.178 121.650 122.820 0.013 0.000 2.044 73 A HA -0.044 4.275 4.320 -0.001 0.000 0.213 73 A C 2.087 179.695 177.584 0.040 0.000 1.169 73 A CA 0.908 52.941 52.037 -0.008 0.000 0.724 73 A CB -0.202 18.759 19.000 -0.065 0.000 0.840 73 A HN 0.461 nan 8.150 nan 0.000 0.463 74 Q N -0.488 119.358 119.800 0.076 0.000 2.079 74 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 74 Q C 1.818 177.949 176.000 0.218 0.000 0.974 74 Q CA 1.831 57.708 55.803 0.122 0.000 0.840 74 Q CB -0.511 28.297 28.738 0.117 0.000 0.898 74 Q HN 0.781 nan 8.270 nan 0.000 0.430 75 W N -0.288 121.012 121.300 -0.001 0.000 2.317 75 W HA -0.274 4.386 4.660 -0.001 0.000 0.318 75 W C 1.292 177.822 176.519 0.018 0.000 1.227 75 W CA 1.257 58.607 57.345 0.008 0.000 1.269 75 W CB -0.056 29.388 29.460 -0.027 0.000 1.155 75 W HN 0.194 nan 8.180 nan 0.000 0.484 76 M N 0.545 120.115 119.600 -0.050 0.000 2.213 76 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 76 M C 1.219 177.423 176.300 -0.160 0.000 1.062 76 M CA 1.391 56.556 55.300 -0.224 0.000 1.105 76 M CB -1.181 31.346 32.600 -0.122 0.000 1.385 76 M HN 0.007 nan 8.290 nan 0.000 0.417 77 I N 1.684 122.217 120.570 -0.062 0.000 2.781 77 I HA -0.034 4.135 4.170 -0.001 0.000 0.303 77 I C 1.240 177.353 176.117 -0.008 0.000 1.161 77 I CA -0.428 60.846 61.300 -0.044 0.000 1.341 77 I CB -0.136 37.857 38.000 -0.012 0.000 1.585 77 I HN 0.265 nan 8.210 nan 0.000 0.567 78 Q N 1.639 121.408 119.800 -0.051 0.000 2.094 78 Q HA -0.290 4.050 4.340 -0.001 0.000 0.217 78 Q C 0.879 176.891 176.000 0.020 0.000 1.046 78 Q CA 1.881 57.681 55.803 -0.004 0.000 0.911 78 Q CB -0.438 28.254 28.738 -0.075 0.000 1.038 78 Q HN 0.638 nan 8.270 nan 0.000 0.422 79 Q N 0.384 120.152 119.800 -0.053 0.000 2.421 79 Q HA 0.351 4.691 4.340 -0.001 0.000 0.280 79 Q C -2.393 173.561 176.000 -0.076 0.000 1.085 79 Q CA -1.877 53.854 55.803 -0.119 0.000 0.807 79 Q CB 2.517 31.135 28.738 -0.199 0.000 1.405 79 Q HN -0.076 nan 8.270 nan 0.000 0.419 80 P HA 0.100 nan 4.420 nan 0.000 0.335 80 P C -0.798 176.485 177.300 -0.030 0.000 1.379 80 P CA 0.105 63.137 63.100 -0.113 0.000 0.794 80 P CB 0.378 32.051 31.700 -0.046 0.000 1.849 81 H N -2.247 116.802 119.070 -0.035 0.000 2.747 81 H HA 0.288 4.843 4.556 -0.001 0.000 0.371 81 H C -0.290 175.063 175.328 0.042 0.000 1.161 81 H CA -1.055 54.985 56.048 -0.014 0.000 1.167 81 H CB 1.439 31.161 29.762 -0.067 0.000 1.732 81 H HN 0.217 nan 8.280 nan 0.000 0.544 82 K N 0.538 121.057 120.400 0.199 0.000 3.148 82 K HA -0.213 4.106 4.320 -0.001 0.000 0.267 82 K C 0.372 177.038 176.600 0.110 0.000 0.996 82 K CA 0.382 56.752 56.287 0.138 0.000 0.737 82 K CB -1.092 31.484 32.500 0.126 0.000 1.308 82 K HN 0.694 nan 8.250 nan 0.000 0.470 83 A N -0.096 122.787 122.820 0.105 0.000 2.178 83 A HA 0.363 4.683 4.320 -0.001 0.000 0.211 83 A C 0.748 178.370 177.584 0.062 0.000 1.157 83 A CA 1.024 53.104 52.037 0.072 0.000 0.780 83 A CB 0.388 19.424 19.000 0.060 0.000 0.828 83 A HN 0.492 nan 8.150 nan 0.000 0.476 84 A N -0.020 122.843 122.820 0.072 0.000 2.353 84 A HA 0.604 4.923 4.320 -0.001 0.000 0.299 84 A C 0.112 177.747 177.584 0.084 0.000 1.089 84 A CA -0.384 51.689 52.037 0.060 0.000 0.736 84 A CB 0.474 19.494 19.000 0.032 0.000 1.195 84 A HN 0.161 nan 8.150 nan 0.000 0.447 85 T N 0.387 114.997 114.554 0.093 0.000 2.788 85 T HA 0.604 4.954 4.350 -0.001 0.000 0.287 85 T C -0.679 174.059 174.700 0.063 0.000 1.007 85 T CA 0.067 62.245 62.100 0.130 0.000 1.005 85 T CB 0.492 69.464 68.868 0.174 0.000 1.012 85 T HN 0.980 nan 8.240 nan 0.000 0.530 86 F N 1.635 121.541 119.950 -0.073 0.000 2.881 86 F HA 0.475 5.001 4.527 -0.001 0.000 0.348 86 F C -2.196 173.673 175.800 0.114 0.000 1.240 86 F CA -1.635 56.247 58.000 -0.197 0.000 1.130 86 F CB 0.556 39.458 39.000 -0.165 0.000 1.417 86 F HN 0.370 nan 8.300 nan 0.000 0.585 87 F N 3.448 122.808 119.950 -0.983 0.000 2.411 87 F HA 0.957 5.483 4.527 -0.001 0.000 0.324 87 F C 0.851 175.893 175.800 -1.263 0.000 1.086 87 F CA -1.005 56.542 58.000 -0.755 0.000 1.028 87 F CB 1.351 40.273 39.000 -0.130 0.000 1.284 87 F HN 0.702 nan 8.300 nan 0.000 0.501 88 G N -1.061 107.459 108.800 -0.466 0.000 2.321 88 G HA2 0.402 4.361 3.960 -0.001 0.000 0.296 88 G HA3 0.402 4.361 3.960 -0.001 0.000 0.296 88 G C -2.383 172.612 174.900 0.158 0.000 1.287 88 G CA -0.656 44.290 45.100 -0.257 0.000 0.846 88 G HN 0.871 nan 8.290 nan 0.000 0.508 89 C N 0.415 119.875 119.300 0.267 0.000 2.482 89 C HA 0.876 5.335 4.460 -0.001 0.000 0.317 89 C C 0.038 175.127 174.990 0.165 0.000 1.197 89 C CA -0.536 58.688 59.018 0.343 0.000 1.432 89 C CB -0.574 27.481 27.740 0.524 0.000 2.062 89 C HN 0.834 nan 8.230 nan 0.000 0.471 90 I N 3.137 123.740 120.570 0.056 0.000 3.445 90 I HA 0.949 5.118 4.170 -0.001 0.000 0.303 90 I C 0.401 176.490 176.117 -0.047 0.000 1.129 90 I CA -0.797 60.474 61.300 -0.048 0.000 0.989 90 I CB 1.460 39.344 38.000 -0.194 0.000 1.314 90 I HN 0.696 nan 8.210 nan 0.000 0.488 91 G N 0.756 109.530 108.800 -0.044 0.000 2.441 91 G HA2 0.660 4.619 3.960 -0.001 0.000 0.334 91 G HA3 0.660 4.619 3.960 -0.001 0.000 0.334 91 G C -0.605 174.269 174.900 -0.044 0.000 1.161 91 G CA -0.856 44.222 45.100 -0.036 0.000 0.935 91 G HN 0.569 nan 8.290 nan 0.000 0.488 92 I N 2.676 123.218 120.570 -0.047 0.000 2.213 92 I HA 0.198 4.367 4.170 -0.001 0.000 0.295 92 I C -0.356 175.743 176.117 -0.031 0.000 1.172 92 I CA -0.142 61.133 61.300 -0.041 0.000 1.443 92 I CB -0.564 37.410 38.000 -0.044 0.000 1.491 92 I HN 0.488 nan 8.210 nan 0.000 0.652 93 D N 3.275 123.661 120.400 -0.024 0.000 2.664 93 D HA 0.191 4.830 4.640 -0.001 0.000 0.292 93 D C 0.484 176.771 176.300 -0.023 0.000 1.214 93 D CA -0.767 53.212 54.000 -0.034 0.000 0.932 93 D CB 1.244 42.023 40.800 -0.036 0.000 1.420 93 D HN -0.174 nan 8.370 nan 0.000 0.471 94 K N -0.587 119.774 120.400 -0.065 0.000 2.002 94 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 94 K C 1.961 178.619 176.600 0.097 0.000 1.048 94 K CA 0.976 57.242 56.287 -0.034 0.000 0.930 94 K CB -0.513 31.919 32.500 -0.114 0.000 0.714 94 K HN 0.305 nan 8.250 nan 0.000 0.438 95 F N 0.800 120.757 119.950 0.013 0.000 2.085 95 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 95 F C 2.491 178.281 175.800 -0.018 0.000 1.096 95 F CA 1.640 59.653 58.000 0.023 0.000 1.227 95 F CB -1.428 37.563 39.000 -0.015 0.000 0.983 95 F HN 0.208 nan 8.300 nan 0.000 0.482 96 G N -1.326 107.561 108.800 0.144 0.000 2.402 96 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 96 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 96 G C 1.580 176.471 174.900 -0.014 0.000 1.162 96 G CA 0.814 45.910 45.100 -0.007 0.000 0.777 96 G HN 0.268 nan 8.290 nan 0.000 0.539 97 E N 0.660 120.874 120.200 0.023 0.000 2.049 97 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 97 E C 2.368 178.982 176.600 0.023 0.000 1.007 97 E CA 0.899 57.309 56.400 0.015 0.000 0.809 97 E CB -0.380 29.326 29.700 0.010 0.000 0.749 97 E HN 0.455 nan 8.360 nan 0.000 0.450 98 I N 0.248 120.852 120.570 0.057 0.000 2.530 98 I HA -0.228 3.941 4.170 -0.001 0.000 0.257 98 I C 2.270 178.418 176.117 0.051 0.000 1.179 98 I CA 0.758 62.088 61.300 0.050 0.000 1.440 98 I CB -0.207 37.874 38.000 0.135 0.000 1.087 98 I HN 0.174 nan 8.210 nan 0.000 0.440 99 L N 0.196 121.434 121.223 0.026 0.000 2.068 99 L HA -0.138 4.201 4.340 -0.001 0.000 0.204 99 L C 2.397 179.289 176.870 0.036 0.000 1.076 99 L CA 1.347 56.178 54.840 -0.015 0.000 0.753 99 L CB -0.244 41.721 42.059 -0.155 0.000 0.910 99 L HN 0.178 nan 8.230 nan 0.000 0.439 100 K N -0.607 119.807 120.400 0.024 0.000 2.209 100 K HA -0.220 4.099 4.320 -0.001 0.000 0.204 100 K C 2.042 178.717 176.600 0.125 0.000 1.048 100 K CA 1.049 57.443 56.287 0.177 0.000 0.940 100 K CB -0.090 32.491 32.500 0.135 0.000 0.729 100 K HN 0.254 nan 8.250 nan 0.000 0.451 101 R N 1.470 122.005 120.500 0.058 0.000 2.065 101 R HA -0.093 4.246 4.340 -0.001 0.000 0.224 101 R C 1.976 178.277 176.300 0.003 0.000 1.161 101 R CA 1.283 57.395 56.100 0.019 0.000 0.923 101 R CB -0.080 30.215 30.300 -0.008 0.000 0.822 101 R HN -0.220 nan 8.270 nan 0.000 0.437 102 K N 0.516 120.915 120.400 -0.000 0.000 2.444 102 K HA -0.123 4.197 4.320 -0.001 0.000 0.200 102 K C 1.314 177.889 176.600 -0.042 0.000 1.045 102 K CA 1.500 57.771 56.287 -0.026 0.000 0.934 102 K CB -0.350 32.158 32.500 0.013 0.000 0.756 102 K HN 0.408 nan 8.250 nan 0.000 0.477 103 A N -0.373 122.458 122.820 0.019 0.000 1.862 103 A HA 0.198 4.518 4.320 -0.001 0.000 0.211 103 A C 2.296 179.868 177.584 -0.020 0.000 1.220 103 A CA 1.155 53.215 52.037 0.037 0.000 0.616 103 A CB -0.993 18.129 19.000 0.204 0.000 0.878 103 A HN 0.260 nan 8.150 nan 0.000 0.453 104 A N 0.431 123.254 122.820 0.005 0.000 1.908 104 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 104 A C 1.654 179.131 177.584 -0.178 0.000 1.181 104 A CA 1.654 53.667 52.037 -0.040 0.000 0.627 104 A CB -0.786 18.216 19.000 0.004 0.000 0.818 104 A HN 0.638 nan 8.150 nan 0.000 0.445 105 E N -0.391 119.705 120.200 -0.174 0.000 2.501 105 E HA -0.024 4.325 4.350 -0.001 0.000 0.203 105 E C 1.363 177.707 176.600 -0.426 0.000 1.072 105 E CA 0.413 56.648 56.400 -0.276 0.000 0.885 105 E CB -0.245 29.350 29.700 -0.174 0.000 0.813 105 E HN 0.651 nan 8.360 nan 0.000 0.556 106 A N -0.140 122.448 122.820 -0.388 0.000 2.382 106 A HA 0.071 4.390 4.320 -0.001 0.000 0.228 106 A C 0.121 177.509 177.584 -0.327 0.000 1.217 106 A CA -0.200 51.627 52.037 -0.350 0.000 0.923 106 A CB 0.128 19.015 19.000 -0.188 0.000 0.979 106 A HN 0.320 nan 8.150 nan 0.000 0.515 107 H N -2.125 116.857 119.070 -0.147 0.000 3.257 107 H HA -0.132 4.424 4.556 -0.001 0.000 0.222 107 H C -0.119 175.174 175.328 -0.059 0.000 1.143 107 H CA 0.739 56.670 56.048 -0.195 0.000 1.152 107 H CB -2.151 27.345 29.762 -0.444 0.000 1.188 107 H HN 0.257 nan 8.280 nan 0.000 0.315 108 V N 2.274 122.205 119.914 0.029 0.000 2.432 108 V HA 0.034 4.153 4.120 -0.001 0.000 0.271 108 V C 0.933 177.077 176.094 0.083 0.000 1.046 108 V CA -0.164 62.167 62.300 0.051 0.000 0.945 108 V CB 1.496 33.322 31.823 0.004 0.000 0.992 108 V HN 0.171 nan 8.190 nan 0.000 0.471 109 D N 5.398 125.865 120.400 0.112 0.000 2.489 109 D HA 0.230 4.870 4.640 -0.001 0.000 0.237 109 D C 0.282 176.690 176.300 0.180 0.000 1.212 109 D CA 0.089 54.171 54.000 0.138 0.000 1.058 109 D CB 0.325 41.212 40.800 0.145 0.000 1.098 109 D HN 0.638 nan 8.370 nan 0.000 0.509 110 A N 3.827 126.729 122.820 0.136 0.000 2.252 110 A HA 0.320 4.639 4.320 -0.001 0.000 0.309 110 A C -0.536 177.054 177.584 0.010 0.000 1.285 110 A CA -0.585 51.488 52.037 0.060 0.000 0.900 110 A CB 0.435 19.415 19.000 -0.033 0.000 1.157 110 A HN 0.548 nan 8.150 nan 0.000 0.536 111 H N 2.808 121.866 119.070 -0.020 0.000 2.551 111 H HA 0.570 5.126 4.556 -0.001 0.000 0.321 111 H C -1.435 173.818 175.328 -0.125 0.000 1.028 111 H CA -0.966 55.066 56.048 -0.026 0.000 1.215 111 H CB 0.145 29.899 29.762 -0.013 0.000 1.414 111 H HN 0.564 nan 8.280 nan 0.000 0.480 112 Y N 3.194 123.799 120.300 0.510 0.000 2.496 112 Y HA 0.232 4.781 4.550 -0.001 0.000 0.325 112 Y C -0.452 175.483 175.900 0.058 0.000 1.271 112 Y CA -0.748 57.461 58.100 0.181 0.000 1.368 112 Y CB 0.853 39.411 38.460 0.164 0.000 1.415 112 Y HN 0.563 nan 8.280 nan 0.000 0.527 113 Y N 1.314 121.606 120.300 -0.013 0.000 2.447 113 Y HA 0.401 4.950 4.550 -0.001 0.000 0.325 113 Y C -0.877 175.055 175.900 0.053 0.000 0.976 113 Y CA -1.040 56.999 58.100 -0.102 0.000 1.280 113 Y CB 0.244 38.523 38.460 -0.301 0.000 1.104 113 Y HN 0.587 nan 8.280 nan 0.000 0.486 114 E N 4.590 124.530 120.200 -0.433 0.000 2.283 114 E HA 0.475 4.824 4.350 -0.001 0.000 0.271 114 E C -0.866 175.433 176.600 -0.502 0.000 1.031 114 E CA -0.734 55.455 56.400 -0.351 0.000 0.868 114 E CB 1.279 30.899 29.700 -0.132 0.000 1.094 114 E HN 0.669 nan 8.360 nan 0.000 0.401 115 Q N 0.528 120.166 119.800 -0.269 0.000 2.841 115 Q HA 0.283 4.622 4.340 -0.001 0.000 0.309 115 Q C -0.673 175.279 176.000 -0.080 0.000 0.868 115 Q CA -0.788 54.902 55.803 -0.189 0.000 0.760 115 Q CB 0.173 28.788 28.738 -0.205 0.000 1.454 115 Q HN 0.287 nan 8.270 nan 0.000 0.449 116 N N 0.402 119.076 118.700 -0.044 0.000 2.358 116 N HA 0.020 4.759 4.740 -0.001 0.000 0.209 116 N C 0.368 175.878 175.510 0.000 0.000 1.033 116 N CA 0.838 53.877 53.050 -0.019 0.000 1.021 116 N CB -0.639 37.841 38.487 -0.012 0.000 1.244 116 N HN 0.756 nan 8.380 nan 0.000 0.523 117 E N 0.565 120.772 120.200 0.013 0.000 2.999 117 E HA -0.272 4.077 4.350 -0.001 0.000 0.206 117 E C 0.032 176.648 176.600 0.026 0.000 0.958 117 E CA 2.145 58.561 56.400 0.026 0.000 1.768 117 E CB -0.314 29.412 29.700 0.043 0.000 1.687 117 E HN 0.482 nan 8.360 nan 0.000 0.406 118 Q N -1.279 118.537 119.800 0.027 0.000 2.528 118 Q HA 0.419 4.758 4.340 -0.001 0.000 0.289 118 Q C -2.464 173.546 176.000 0.016 0.000 1.091 118 Q CA -2.044 53.775 55.803 0.027 0.000 0.797 118 Q CB 2.060 30.820 28.738 0.037 0.000 1.466 118 Q HN 0.005 nan 8.270 nan 0.000 0.436 119 P HA -0.076 nan 4.420 nan 0.000 0.293 119 P C 0.337 177.637 177.300 0.001 0.000 1.285 119 P CA 0.225 63.330 63.100 0.009 0.000 0.775 119 P CB 0.292 31.983 31.700 -0.015 0.000 1.351 120 T N -3.217 111.337 114.554 0.000 0.000 3.042 120 T HA 0.381 4.730 4.350 -0.001 0.000 0.245 120 T C 0.333 175.000 174.700 -0.055 0.000 1.029 120 T CA 0.657 62.746 62.100 -0.018 0.000 1.120 120 T CB -0.710 68.160 68.868 0.004 0.000 0.917 120 T HN 0.745 nan 8.240 nan 0.000 0.467 121 G N 1.456 110.183 108.800 -0.122 0.000 2.897 121 G HA2 0.279 4.238 3.960 -0.001 0.000 0.392 121 G HA3 0.279 4.238 3.960 -0.001 0.000 0.392 121 G C -0.558 174.203 174.900 -0.233 0.000 1.263 121 G CA -0.333 44.684 45.100 -0.138 0.000 1.185 121 G HN 0.624 nan 8.290 nan 0.000 0.573 122 T N -1.127 113.231 114.554 -0.327 0.000 2.893 122 T HA 0.779 5.128 4.350 -0.001 0.000 0.291 122 T C -0.239 174.327 174.700 -0.224 0.000 1.028 122 T CA -0.746 61.120 62.100 -0.391 0.000 0.995 122 T CB 2.360 70.788 68.868 -0.733 0.000 1.051 122 T HN 1.302 nan 8.240 nan 0.000 0.470 123 C N 1.298 120.496 119.300 -0.170 0.000 2.719 123 C HA 0.939 5.398 4.460 -0.001 0.000 0.327 123 C C -0.712 174.236 174.990 -0.070 0.000 1.238 123 C CA -0.200 58.762 59.018 -0.094 0.000 1.727 123 C CB 0.715 28.388 27.740 -0.112 0.000 2.256 123 C HN 1.264 nan 8.230 nan 0.000 0.489 124 A N 2.527 125.318 122.820 -0.048 0.000 2.499 124 A HA 0.734 5.053 4.320 -0.001 0.000 0.280 124 A C -0.519 177.006 177.584 -0.098 0.000 1.135 124 A CA 0.033 52.030 52.037 -0.067 0.000 0.744 124 A CB 0.509 19.496 19.000 -0.022 0.000 1.213 124 A HN 1.696 nan 8.150 nan 0.000 0.434 125 A N 1.302 124.048 122.820 -0.123 0.000 2.310 125 A HA 0.491 4.810 4.320 -0.001 0.000 0.300 125 A C 0.143 177.649 177.584 -0.130 0.000 1.269 125 A CA -0.210 51.755 52.037 -0.119 0.000 0.909 125 A CB -0.526 18.399 19.000 -0.125 0.000 1.144 125 A HN 1.009 nan 8.150 nan 0.000 0.540 126 C N 4.836 124.068 119.300 -0.113 0.000 2.572 126 C HA 0.332 4.791 4.460 -0.001 0.000 0.428 126 C C 0.594 175.515 174.990 -0.115 0.000 1.269 126 C CA -0.651 58.292 59.018 -0.125 0.000 1.640 126 C CB -2.494 25.203 27.740 -0.072 0.000 1.977 126 C HN 0.748 nan 8.230 nan 0.000 0.571 127 I N 1.656 122.153 120.570 -0.121 0.000 2.815 127 I HA 0.030 4.199 4.170 -0.001 0.000 0.291 127 I C 1.380 177.436 176.117 -0.102 0.000 1.209 127 I CA 1.395 62.637 61.300 -0.097 0.000 1.431 127 I CB 0.621 38.567 38.000 -0.091 0.000 1.351 127 I HN 0.469 nan 8.210 nan 0.000 0.585 128 T N 1.640 116.152 114.554 -0.071 0.000 3.058 128 T HA 0.408 4.757 4.350 -0.001 0.000 0.278 128 T C 0.496 175.172 174.700 -0.040 0.000 0.974 128 T CA 0.086 62.150 62.100 -0.060 0.000 0.893 128 T CB 0.525 69.368 68.868 -0.041 0.000 1.138 128 T HN 1.086 nan 8.240 nan 0.000 0.529 129 G N 2.514 111.290 108.800 -0.039 0.000 2.780 129 G HA2 0.109 4.068 3.960 -0.001 0.000 0.364 129 G HA3 0.109 4.068 3.960 -0.001 0.000 0.364 129 G C -0.275 174.611 174.900 -0.022 0.000 1.045 129 G CA -0.262 44.822 45.100 -0.027 0.000 1.202 129 G HN 0.167 nan 8.290 nan 0.000 0.534 130 D N -1.024 119.363 120.400 -0.023 0.000 3.097 130 D HA -0.146 4.493 4.640 -0.001 0.000 0.209 130 D C 0.260 176.548 176.300 -0.020 0.000 1.054 130 D CA 1.673 55.662 54.000 -0.018 0.000 0.974 130 D CB -1.195 39.597 40.800 -0.012 0.000 1.073 130 D HN 0.845 nan 8.370 nan 0.000 0.437 131 N N -0.282 118.401 118.700 -0.028 0.000 2.591 131 N HA 0.494 5.233 4.740 -0.001 0.000 0.263 131 N C -0.892 174.593 175.510 -0.041 0.000 1.308 131 N CA -0.575 52.457 53.050 -0.030 0.000 0.837 131 N CB 1.609 40.079 38.487 -0.028 0.000 1.548 131 N HN -0.103 nan 8.380 nan 0.000 0.493 132 R N 0.623 121.098 120.500 -0.041 0.000 2.721 132 R HA 0.291 4.630 4.340 -0.001 0.000 0.272 132 R C -1.273 174.997 176.300 -0.051 0.000 1.721 132 R CA -0.382 55.687 56.100 -0.051 0.000 1.325 132 R CB 1.433 31.704 30.300 -0.048 0.000 1.271 132 R HN 0.507 nan 8.270 nan 0.000 0.556 133 S N 4.678 120.343 115.700 -0.058 0.000 2.400 133 S HA 0.377 4.847 4.470 -0.001 0.000 0.295 133 S C 0.111 174.662 174.600 -0.081 0.000 1.113 133 S CA -0.577 57.586 58.200 -0.062 0.000 1.064 133 S CB -0.022 63.144 63.200 -0.056 0.000 0.990 133 S HN 0.382 nan 8.310 nan 0.000 0.502 134 L N 4.768 125.942 121.223 -0.082 0.000 2.334 134 L HA 0.725 5.065 4.340 -0.001 0.000 0.275 134 L C -0.871 175.928 176.870 -0.119 0.000 1.036 134 L CA -1.031 53.754 54.840 -0.092 0.000 0.807 134 L CB 1.201 43.215 42.059 -0.075 0.000 1.231 134 L HN 0.451 nan 8.230 nan 0.000 0.438 135 I N 1.627 122.127 120.570 -0.117 0.000 2.529 135 I HA 0.600 4.769 4.170 -0.001 0.000 0.284 135 I C -0.321 175.789 176.117 -0.011 0.000 1.088 135 I CA -0.076 61.140 61.300 -0.140 0.000 1.062 135 I CB 1.937 39.768 38.000 -0.283 0.000 1.218 135 I HN 0.675 nan 8.210 nan 0.000 0.442 136 A N 4.983 127.788 122.820 -0.024 0.000 2.355 136 A HA 0.786 5.106 4.320 -0.001 0.000 0.324 136 A C -0.705 176.888 177.584 0.014 0.000 1.117 136 A CA -0.608 51.420 52.037 -0.014 0.000 0.785 136 A CB 1.311 20.262 19.000 -0.083 0.000 1.254 136 A HN 0.741 nan 8.150 nan 0.000 0.453 137 N N 2.891 121.572 118.700 -0.032 0.000 2.549 137 N HA 0.259 4.998 4.740 -0.001 0.000 0.281 137 N C 0.231 175.681 175.510 -0.100 0.000 1.084 137 N CA -0.453 52.569 53.050 -0.046 0.000 0.862 137 N CB 0.929 39.339 38.487 -0.127 0.000 1.333 137 N HN 0.620 nan 8.380 nan 0.000 0.523 138 L N 2.721 123.914 121.223 -0.050 0.000 2.046 138 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 138 L C 2.002 178.862 176.870 -0.017 0.000 1.077 138 L CA 1.687 56.510 54.840 -0.029 0.000 0.747 138 L CB -1.030 41.033 42.059 0.006 0.000 0.896 138 L HN 0.782 nan 8.230 nan 0.000 0.432 139 A N 0.523 123.337 122.820 -0.010 0.000 5.172 139 A HA -0.480 3.839 4.320 -0.001 0.000 0.351 139 A C 2.056 179.663 177.584 0.039 0.000 1.659 139 A CA 2.764 54.803 52.037 0.004 0.000 0.696 139 A CB -1.886 17.093 19.000 -0.034 0.000 1.492 139 A HN 0.452 nan 8.150 nan 0.000 0.407 140 A N -1.325 121.517 122.820 0.036 0.000 1.969 140 A HA 0.296 4.615 4.320 -0.001 0.000 0.218 140 A C 2.663 180.324 177.584 0.129 0.000 1.169 140 A CA 2.536 54.620 52.037 0.078 0.000 0.635 140 A CB -1.257 17.773 19.000 0.050 0.000 0.810 140 A HN 2.349 nan 8.150 nan 0.000 0.445 141 A N -0.027 122.853 122.820 0.101 0.000 2.084 141 A HA -0.216 4.103 4.320 -0.001 0.000 0.221 141 A C 1.757 179.459 177.584 0.197 0.000 1.161 141 A CA 1.639 53.762 52.037 0.143 0.000 0.653 141 A CB -0.644 18.412 19.000 0.093 0.000 0.802 141 A HN 0.692 nan 8.150 nan 0.000 0.457 142 N N -1.311 117.482 118.700 0.156 0.000 2.273 142 N HA 0.070 4.809 4.740 -0.001 0.000 0.231 142 N C 0.114 175.719 175.510 0.158 0.000 1.134 142 N CA 0.173 53.313 53.050 0.151 0.000 0.856 142 N CB 0.210 38.757 38.487 0.098 0.000 1.068 142 N HN 0.388 nan 8.380 nan 0.000 0.510 143 C N 0.094 119.516 119.300 0.205 0.000 3.491 143 C HA 0.234 4.693 4.460 -0.001 0.000 0.298 143 C C 0.420 175.556 174.990 0.244 0.000 1.424 143 C CA -0.728 58.409 59.018 0.199 0.000 1.772 143 C CB -1.829 26.026 27.740 0.193 0.000 2.447 143 C HN 0.431 nan 8.230 nan 0.000 0.670 144 Y N 3.225 123.619 120.300 0.158 0.000 2.805 144 Y HA 0.158 4.707 4.550 -0.001 0.000 0.337 144 Y C 0.471 176.324 175.900 -0.077 0.000 1.252 144 Y CA 1.098 59.230 58.100 0.052 0.000 1.515 144 Y CB 0.318 38.893 38.460 0.192 0.000 1.305 144 Y HN 0.158 nan 8.280 nan 0.000 0.600 145 K N 6.422 126.287 120.400 -0.891 0.000 2.507 145 K HA 0.138 4.457 4.320 -0.001 0.000 0.251 145 K C 0.217 176.284 176.600 -0.888 0.000 0.943 145 K CA -0.750 55.158 56.287 -0.631 0.000 0.794 145 K CB 2.039 34.266 32.500 -0.454 0.000 1.188 145 K HN 0.763 nan 8.250 nan 0.000 0.428 146 K N 1.859 121.995 120.400 -0.439 0.000 2.116 146 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 146 K C 0.848 177.319 176.600 -0.216 0.000 1.052 146 K CA 0.881 57.020 56.287 -0.246 0.000 0.952 146 K CB 0.168 32.700 32.500 0.052 0.000 0.729 146 K HN 0.444 nan 8.250 nan 0.000 0.446 147 E N 1.933 122.016 120.200 -0.194 0.000 2.136 147 E HA -0.227 4.123 4.350 -0.001 0.000 0.202 147 E C 0.539 177.045 176.600 -0.156 0.000 1.019 147 E CA 1.794 58.102 56.400 -0.154 0.000 0.819 147 E CB -0.234 29.390 29.700 -0.127 0.000 0.739 147 E HN 0.606 nan 8.360 nan 0.000 0.458 148 K N -0.576 119.694 120.400 -0.218 0.000 2.981 148 K HA 0.250 4.569 4.320 -0.001 0.000 0.213 148 K C 0.565 177.067 176.600 -0.164 0.000 1.154 148 K CA -0.096 56.095 56.287 -0.160 0.000 1.111 148 K CB 0.595 33.048 32.500 -0.079 0.000 0.975 148 K HN 0.133 nan 8.250 nan 0.000 0.462 149 H N -0.460 118.426 119.070 -0.305 0.000 1.828 149 H HA -0.013 4.543 4.556 -0.001 0.000 0.120 149 H C 0.844 176.088 175.328 -0.141 0.000 1.214 149 H CA 0.180 56.073 56.048 -0.259 0.000 0.860 149 H CB 0.001 29.530 29.762 -0.387 0.000 0.458 149 H HN 0.192 nan 8.280 nan 0.000 0.226 150 L N 2.553 123.856 121.223 0.132 0.000 2.046 150 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 150 L C 1.498 178.442 176.870 0.122 0.000 1.077 150 L CA 2.498 57.530 54.840 0.321 0.000 0.747 150 L CB -0.489 41.893 42.059 0.538 0.000 0.896 150 L HN 0.247 nan 8.230 nan 0.000 0.432 151 D N -0.092 120.268 120.400 -0.067 0.000 2.263 151 D HA -0.064 4.576 4.640 -0.001 0.000 0.208 151 D C 0.802 177.036 176.300 -0.109 0.000 0.971 151 D CA 0.567 54.454 54.000 -0.188 0.000 0.867 151 D CB -0.267 40.412 40.800 -0.201 0.000 0.929 151 D HN 0.275 nan 8.370 nan 0.000 0.492 152 L N 1.773 122.945 121.223 -0.085 0.000 2.499 152 L HA -0.023 4.317 4.340 -0.001 0.000 0.273 152 L C 1.974 178.851 176.870 0.011 0.000 1.195 152 L CA -0.155 54.648 54.840 -0.062 0.000 0.882 152 L CB 0.744 42.735 42.059 -0.112 0.000 1.133 152 L HN -0.008 nan 8.230 nan 0.000 0.483 153 E N 4.766 124.981 120.200 0.026 0.000 2.068 153 E HA -0.302 4.047 4.350 -0.001 0.000 0.207 153 E C 1.773 178.419 176.600 0.076 0.000 1.032 153 E CA 2.743 59.184 56.400 0.068 0.000 0.839 153 E CB 0.052 29.778 29.700 0.042 0.000 0.758 153 E HN 0.783 nan 8.360 nan 0.000 0.457 154 K N 0.069 120.495 120.400 0.043 0.000 2.103 154 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 154 K C 1.970 178.604 176.600 0.057 0.000 1.048 154 K CA 1.905 58.220 56.287 0.047 0.000 0.930 154 K CB -0.400 32.129 32.500 0.047 0.000 0.716 154 K HN 0.192 nan 8.250 nan 0.000 0.444 155 N N -0.141 118.564 118.700 0.009 0.000 2.220 155 N HA -0.101 4.638 4.740 -0.001 0.000 0.182 155 N C 1.465 177.070 175.510 0.159 0.000 1.023 155 N CA 0.651 53.694 53.050 -0.012 0.000 0.856 155 N CB -0.173 38.037 38.487 -0.462 0.000 0.997 155 N HN 0.340 nan 8.380 nan 0.000 0.429 156 W N 2.040 123.309 121.300 -0.051 0.000 2.538 156 W HA -0.007 4.653 4.660 -0.001 0.000 0.254 156 W C 1.231 177.693 176.519 -0.095 0.000 1.249 156 W CA 0.660 57.956 57.345 -0.081 0.000 1.253 156 W CB 0.097 29.495 29.460 -0.104 0.000 1.130 156 W HN 0.146 nan 8.180 nan 0.000 0.618 157 M N -0.266 119.297 119.600 -0.062 0.000 2.506 157 M HA -0.098 4.381 4.480 -0.001 0.000 0.260 157 M C 1.817 178.018 176.300 -0.165 0.000 1.104 157 M CA 0.779 56.006 55.300 -0.122 0.000 1.112 157 M CB -0.214 32.379 32.600 -0.012 0.000 1.401 157 M HN -0.078 nan 8.290 nan 0.000 0.473 158 L N -0.775 120.367 121.223 -0.135 0.000 2.446 158 L HA -0.022 4.317 4.340 -0.001 0.000 0.219 158 L C 2.148 178.827 176.870 -0.318 0.000 1.116 158 L CA 0.060 54.837 54.840 -0.105 0.000 0.844 158 L CB 0.089 42.206 42.059 0.098 0.000 0.970 158 L HN 0.067 nan 8.230 nan 0.000 0.457 159 V N 0.179 119.721 119.914 -0.620 0.000 2.379 159 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 159 V C 2.235 177.936 176.094 -0.655 0.000 1.044 159 V CA 1.682 63.390 62.300 -0.986 0.000 1.036 159 V CB -0.187 30.619 31.823 -1.695 0.000 0.664 159 V HN 0.492 nan 8.190 nan 0.000 0.453 160 E N -0.354 119.504 120.200 -0.571 0.000 2.072 160 E HA -0.171 4.178 4.350 -0.001 0.000 0.190 160 E C 2.171 178.687 176.600 -0.139 0.000 0.982 160 E CA 0.711 56.952 56.400 -0.266 0.000 0.803 160 E CB -0.206 29.371 29.700 -0.205 0.000 0.755 160 E HN 0.474 nan 8.360 nan 0.000 0.453 161 K N 0.907 121.222 120.400 -0.142 0.000 2.228 161 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 161 K C 1.004 177.578 176.600 -0.043 0.000 1.045 161 K CA 0.772 57.018 56.287 -0.069 0.000 0.931 161 K CB -0.263 32.207 32.500 -0.050 0.000 0.727 161 K HN 0.047 nan 8.250 nan 0.000 0.458 162 A N 1.467 124.250 122.820 -0.062 0.000 2.354 162 A HA 0.285 4.605 4.320 -0.001 0.000 0.269 162 A C 0.560 178.155 177.584 0.019 0.000 1.109 162 A CA -0.344 51.691 52.037 -0.003 0.000 0.800 162 A CB 0.540 19.564 19.000 0.041 0.000 1.045 162 A HN 0.082 nan 8.150 nan 0.000 0.489 163 R N 0.739 121.263 120.500 0.040 0.000 2.543 163 R HA 0.355 4.695 4.340 -0.001 0.000 0.323 163 R C -1.015 175.332 176.300 0.078 0.000 1.002 163 R CA 0.150 56.279 56.100 0.049 0.000 1.106 163 R CB 0.045 30.364 30.300 0.031 0.000 1.280 163 R HN 0.396 nan 8.270 nan 0.000 0.549 164 V N 0.446 120.420 119.914 0.099 0.000 2.852 164 V HA 0.273 4.393 4.120 -0.001 0.000 0.300 164 V C -0.767 175.417 176.094 0.150 0.000 1.205 164 V CA -0.887 61.487 62.300 0.124 0.000 0.940 164 V CB 2.703 34.586 31.823 0.101 0.000 1.047 164 V HN 0.142 nan 8.190 nan 0.000 0.429 165 C N 3.773 123.175 119.300 0.170 0.000 2.667 165 C HA 0.893 5.352 4.460 -0.001 0.000 0.323 165 C C -0.886 174.143 174.990 0.064 0.000 1.214 165 C CA -0.906 58.215 59.018 0.173 0.000 1.721 165 C CB 1.637 29.558 27.740 0.302 0.000 2.275 165 C HN 0.877 nan 8.230 nan 0.000 0.491 166 Y N 0.974 121.177 120.300 -0.162 0.000 2.482 166 Y HA 0.792 5.342 4.550 -0.001 0.000 0.334 166 Y C -1.282 174.492 175.900 -0.210 0.000 1.091 166 Y CA -0.897 57.075 58.100 -0.213 0.000 1.027 166 Y CB 0.900 39.294 38.460 -0.110 0.000 1.306 166 Y HN 0.664 nan 8.280 nan 0.000 0.446 167 I N 4.636 124.741 120.570 -0.776 0.000 2.692 167 I HA 0.689 4.858 4.170 -0.001 0.000 0.293 167 I C -0.697 174.982 176.117 -0.730 0.000 1.200 167 I CA -1.189 59.792 61.300 -0.531 0.000 1.036 167 I CB 2.099 40.026 38.000 -0.122 0.000 1.258 167 I HN 0.781 nan 8.210 nan 0.000 0.421 168 A N 3.161 125.713 122.820 -0.447 0.000 2.286 168 A HA 0.629 4.948 4.320 -0.001 0.000 0.286 168 A C 1.287 178.809 177.584 -0.103 0.000 1.097 168 A CA 0.232 52.102 52.037 -0.279 0.000 0.821 168 A CB 0.648 19.639 19.000 -0.014 0.000 1.076 168 A HN 1.004 nan 8.150 nan 0.000 0.490 169 G N -0.127 108.556 108.800 -0.194 0.000 2.450 169 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 169 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 169 G C 0.993 175.810 174.900 -0.138 0.000 1.130 169 G CA 1.119 46.101 45.100 -0.198 0.000 0.760 169 G HN 0.591 nan 8.290 nan 0.000 0.557 170 F N -0.072 119.850 119.950 -0.047 0.000 2.225 170 F HA -0.079 4.447 4.527 -0.001 0.000 0.302 170 F C 2.102 177.936 175.800 0.056 0.000 1.068 170 F CA 0.628 58.632 58.000 0.007 0.000 1.327 170 F CB -0.659 38.384 39.000 0.072 0.000 1.043 170 F HN 0.202 nan 8.300 nan 0.000 0.506 171 F N -0.012 120.009 119.950 0.118 0.000 2.325 171 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 171 F C 1.935 177.769 175.800 0.055 0.000 1.090 171 F CA 0.902 58.945 58.000 0.072 0.000 1.392 171 F CB -0.571 38.450 39.000 0.035 0.000 1.053 171 F HN -0.132 nan 8.300 nan 0.000 0.521 172 L N -0.031 121.133 121.223 -0.100 0.000 2.353 172 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 172 L C 2.320 179.104 176.870 -0.143 0.000 1.133 172 L CA 1.673 56.438 54.840 -0.124 0.000 0.798 172 L CB -0.863 41.181 42.059 -0.025 0.000 0.922 172 L HN 0.310 nan 8.230 nan 0.000 0.445 173 T N -4.896 109.517 114.554 -0.234 0.000 3.148 173 T HA 0.058 4.407 4.350 -0.001 0.000 0.253 173 T C 1.334 176.009 174.700 -0.041 0.000 1.134 173 T CA 0.437 62.394 62.100 -0.238 0.000 1.051 173 T CB 0.257 68.885 68.868 -0.400 0.000 0.959 173 T HN 0.076 nan 8.240 nan 0.000 0.525 174 V N -0.257 119.554 119.914 -0.172 0.000 2.870 174 V HA 0.434 4.553 4.120 -0.001 0.000 0.232 174 V C 0.982 176.917 176.094 -0.266 0.000 1.161 174 V CA 0.328 62.516 62.300 -0.187 0.000 1.204 174 V CB 0.632 32.351 31.823 -0.174 0.000 1.003 174 V HN 0.449 nan 8.190 nan 0.000 0.499 175 S N 0.226 115.556 115.700 -0.616 0.000 2.312 175 S HA 0.395 4.865 4.470 -0.001 0.000 0.173 175 S C -2.217 172.238 174.600 -0.241 0.000 1.488 175 S CA -0.925 57.085 58.200 -0.315 0.000 1.239 175 S CB 1.362 64.519 63.200 -0.071 0.000 1.215 175 S HN 0.116 nan 8.310 nan 0.000 0.438 176 P HA -0.069 nan 4.420 nan 0.000 0.217 176 P C 1.287 178.613 177.300 0.044 0.000 1.150 176 P CA 0.776 63.874 63.100 -0.003 0.000 0.832 176 P CB 0.248 31.972 31.700 0.040 0.000 0.787 177 E N -0.069 120.151 120.200 0.034 0.000 2.209 177 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 177 E C 1.936 178.582 176.600 0.076 0.000 0.993 177 E CA 1.566 57.990 56.400 0.039 0.000 0.819 177 E CB -0.576 29.137 29.700 0.022 0.000 0.745 177 E HN 0.135 nan 8.360 nan 0.000 0.477 178 S N -1.444 114.338 115.700 0.136 0.000 2.486 178 S HA 0.036 4.506 4.470 -0.001 0.000 0.220 178 S C 1.700 176.514 174.600 0.356 0.000 1.011 178 S CA 0.496 58.857 58.200 0.269 0.000 0.921 178 S CB 0.233 63.693 63.200 0.433 0.000 0.785 178 S HN 0.155 nan 8.310 nan 0.000 0.517 179 V N 1.911 122.005 119.914 0.299 0.000 2.951 179 V HA 0.111 4.230 4.120 -0.001 0.000 0.255 179 V C 2.317 178.545 176.094 0.224 0.000 1.088 179 V CA 0.835 63.349 62.300 0.358 0.000 1.109 179 V CB -0.532 31.477 31.823 0.309 0.000 0.724 179 V HN 0.452 nan 8.190 nan 0.000 0.471 180 L N -0.167 121.125 121.223 0.116 0.000 1.993 180 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 180 L C 2.547 179.423 176.870 0.010 0.000 1.074 180 L CA 1.780 56.611 54.840 -0.016 0.000 0.746 180 L CB -0.713 41.325 42.059 -0.035 0.000 0.896 180 L HN 0.228 nan 8.230 nan 0.000 0.435 181 K N -0.264 120.183 120.400 0.078 0.000 2.206 181 K HA -0.273 4.047 4.320 -0.001 0.000 0.211 181 K C 1.795 178.576 176.600 0.301 0.000 1.047 181 K CA 2.154 58.508 56.287 0.112 0.000 0.933 181 K CB -0.092 32.404 32.500 -0.005 0.000 0.721 181 K HN 0.139 nan 8.250 nan 0.000 0.471 182 V N -0.067 120.046 119.914 0.332 0.000 2.273 182 V HA -0.146 3.973 4.120 -0.001 0.000 0.242 182 V C 2.266 178.463 176.094 0.171 0.000 1.035 182 V CA 1.823 64.352 62.300 0.381 0.000 1.013 182 V CB -0.687 31.444 31.823 0.513 0.000 0.652 182 V HN 0.460 nan 8.190 nan 0.000 0.452 183 A N -0.903 121.780 122.820 -0.229 0.000 2.024 183 A HA -0.298 4.021 4.320 -0.001 0.000 0.220 183 A C 2.174 179.507 177.584 -0.417 0.000 1.164 183 A CA 2.206 53.682 52.037 -0.935 0.000 0.643 183 A CB -0.943 17.329 19.000 -1.214 0.000 0.806 183 A HN 0.802 nan 8.150 nan 0.000 0.451 184 H N -2.485 116.320 119.070 -0.443 0.000 2.343 184 H HA -0.155 4.401 4.556 -0.001 0.000 0.303 184 H C 2.153 177.428 175.328 -0.089 0.000 1.068 184 H CA 1.415 57.188 56.048 -0.460 0.000 1.359 184 H CB -0.135 29.383 29.762 -0.407 0.000 1.402 184 H HN 0.650 nan 8.280 nan 0.000 0.515 185 H N 0.499 119.486 119.070 -0.138 0.000 2.422 185 H HA -0.080 4.475 4.556 -0.001 0.000 0.298 185 H C 2.172 177.493 175.328 -0.012 0.000 1.098 185 H CA 1.618 57.614 56.048 -0.086 0.000 1.315 185 H CB -0.195 29.629 29.762 0.103 0.000 1.382 185 H HN 0.492 nan 8.280 nan 0.000 0.523 186 A N -0.848 122.026 122.820 0.091 0.000 1.902 186 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 186 A C 2.602 180.219 177.584 0.054 0.000 1.181 186 A CA 1.911 54.016 52.037 0.114 0.000 0.623 186 A CB -1.140 18.002 19.000 0.236 0.000 0.818 186 A HN 0.488 nan 8.150 nan 0.000 0.443 187 S N -1.024 114.722 115.700 0.077 0.000 2.335 187 S HA -0.147 4.322 4.470 -0.001 0.000 0.216 187 S C 2.008 176.620 174.600 0.022 0.000 1.032 187 S CA 1.367 59.632 58.200 0.108 0.000 1.000 187 S CB -0.426 62.924 63.200 0.250 0.000 0.928 187 S HN 0.529 nan 8.310 nan 0.000 0.434 188 E N 2.043 122.222 120.200 -0.035 0.000 2.119 188 E HA -0.172 4.177 4.350 -0.001 0.000 0.221 188 E C 1.057 177.575 176.600 -0.137 0.000 1.062 188 E CA 1.327 57.661 56.400 -0.109 0.000 0.894 188 E CB -0.841 28.712 29.700 -0.245 0.000 0.785 188 E HN 0.568 nan 8.360 nan 0.000 0.472 189 N N 1.626 120.176 118.700 -0.249 0.000 2.389 189 N HA -0.037 4.703 4.740 -0.001 0.000 0.237 189 N C -0.012 175.444 175.510 -0.090 0.000 1.148 189 N CA -0.072 52.866 53.050 -0.187 0.000 0.854 189 N CB -0.179 38.140 38.487 -0.280 0.000 1.115 189 N HN 0.168 nan 8.380 nan 0.000 0.492 190 N N 1.967 120.641 118.700 -0.043 0.000 2.701 190 N HA -0.211 4.528 4.740 -0.001 0.000 0.257 190 N C -0.751 174.773 175.510 0.023 0.000 0.969 190 N CA 0.803 53.857 53.050 0.005 0.000 0.786 190 N CB -0.367 38.126 38.487 0.010 0.000 0.917 190 N HN 0.473 nan 8.380 nan 0.000 0.541 191 R N -0.048 120.473 120.500 0.034 0.000 2.720 191 R HA 0.475 4.814 4.340 -0.001 0.000 0.272 191 R C 0.651 177.027 176.300 0.127 0.000 0.991 191 R CA -0.915 55.227 56.100 0.069 0.000 1.010 191 R CB 0.908 31.247 30.300 0.066 0.000 1.141 191 R HN 0.068 nan 8.270 nan 0.000 0.494 192 I N 1.799 122.450 120.570 0.136 0.000 2.556 192 I HA 0.062 4.231 4.170 -0.001 0.000 0.284 192 I C -0.204 176.066 176.117 0.256 0.000 1.114 192 I CA 0.257 61.663 61.300 0.176 0.000 1.418 192 I CB 0.123 38.209 38.000 0.144 0.000 1.394 192 I HN 0.426 nan 8.210 nan 0.000 0.552 193 F N 6.717 126.748 119.950 0.136 0.000 2.499 193 F HA 0.464 4.990 4.527 -0.001 0.000 0.333 193 F C -0.109 175.787 175.800 0.161 0.000 1.138 193 F CA -0.326 57.772 58.000 0.164 0.000 0.945 193 F CB 1.262 40.363 39.000 0.168 0.000 1.181 193 F HN 0.459 nan 8.300 nan 0.000 0.435 194 T N 4.833 119.173 114.554 -0.356 0.000 2.888 194 T HA 0.744 5.094 4.350 -0.001 0.000 0.284 194 T C -1.240 173.279 174.700 -0.302 0.000 1.017 194 T CA -0.796 61.237 62.100 -0.112 0.000 1.022 194 T CB 2.150 71.221 68.868 0.339 0.000 1.013 194 T HN 0.684 nan 8.240 nan 0.000 0.465 195 L N 1.667 122.848 121.223 -0.070 0.000 2.393 195 L HA 0.676 5.016 4.340 -0.001 0.000 0.260 195 L C -1.152 175.752 176.870 0.056 0.000 1.002 195 L CA -0.680 54.084 54.840 -0.127 0.000 0.818 195 L CB 2.392 44.464 42.059 0.021 0.000 1.369 195 L HN 0.728 nan 8.230 nan 0.000 0.412 196 N N 2.812 121.463 118.700 -0.081 0.000 2.362 196 N HA 0.355 5.095 4.740 -0.001 0.000 0.298 196 N C 0.559 176.005 175.510 -0.106 0.000 1.048 196 N CA -0.364 52.707 53.050 0.035 0.000 0.858 196 N CB 1.896 40.409 38.487 0.043 0.000 1.218 196 N HN 0.776 nan 8.380 nan 0.000 0.488 197 L N 1.972 123.129 121.223 -0.109 0.000 2.201 197 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 197 L C 1.320 177.965 176.870 -0.375 0.000 1.105 197 L CA 0.602 55.309 54.840 -0.222 0.000 0.775 197 L CB -0.245 41.679 42.059 -0.224 0.000 0.913 197 L HN 0.686 nan 8.230 nan 0.000 0.440 198 S N -1.216 114.254 115.700 -0.382 0.000 3.953 198 S HA -0.329 4.140 4.470 -0.001 0.000 0.305 198 S C 0.488 174.721 174.600 -0.612 0.000 1.776 198 S CA 1.580 59.355 58.200 -0.709 0.000 4.019 198 S CB -1.006 61.300 63.200 -1.490 0.000 0.665 198 S HN 0.659 nan 8.310 nan 0.000 0.461 199 A N 0.541 122.961 122.820 -0.666 0.000 2.572 199 A HA 0.752 5.071 4.320 -0.001 0.000 0.295 199 A C -2.531 174.861 177.584 -0.319 0.000 1.072 199 A CA -1.123 50.699 52.037 -0.358 0.000 0.691 199 A CB 0.978 19.878 19.000 -0.167 0.000 1.291 199 A HN 0.149 nan 8.150 nan 0.000 0.404 200 P HA -0.180 nan 4.420 nan 0.000 0.215 200 P C 1.426 178.718 177.300 -0.013 0.000 1.157 200 P CA 2.160 65.239 63.100 -0.034 0.000 0.874 200 P CB -0.241 31.491 31.700 0.053 0.000 0.790 201 F N -1.059 118.969 119.950 0.130 0.000 2.225 201 F HA -0.187 4.340 4.527 -0.001 0.000 0.302 201 F C 1.723 177.712 175.800 0.314 0.000 1.068 201 F CA 1.177 59.344 58.000 0.279 0.000 1.327 201 F CB -1.527 37.701 39.000 0.379 0.000 1.043 201 F HN -0.136 nan 8.300 nan 0.000 0.506 202 I N -0.018 120.184 120.570 -0.612 0.000 2.439 202 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 202 I C 2.342 178.459 176.117 0.001 0.000 1.139 202 I CA 1.127 62.209 61.300 -0.363 0.000 1.438 202 I CB -1.064 36.559 38.000 -0.628 0.000 1.085 202 I HN 0.283 nan 8.210 nan 0.000 0.427 203 S N -0.179 115.496 115.700 -0.041 0.000 2.414 203 S HA -0.140 4.330 4.470 -0.001 0.000 0.227 203 S C 1.879 176.451 174.600 -0.046 0.000 1.022 203 S CA 0.829 59.052 58.200 0.038 0.000 0.958 203 S CB 0.034 63.274 63.200 0.067 0.000 0.797 203 S HN 0.467 nan 8.310 nan 0.000 0.493 204 Q N -1.159 118.567 119.800 -0.124 0.000 2.302 204 Q HA 0.110 4.449 4.340 -0.001 0.000 0.202 204 Q C 0.377 176.021 176.000 -0.593 0.000 0.936 204 Q CA 0.912 56.471 55.803 -0.408 0.000 0.886 204 Q CB 0.167 28.580 28.738 -0.543 0.000 0.986 204 Q HN 0.517 nan 8.270 nan 0.000 0.487 205 F N -1.913 118.113 119.950 0.126 0.000 2.767 205 F HA 0.242 4.768 4.527 -0.001 0.000 0.323 205 F C -0.232 175.414 175.800 -0.256 0.000 1.091 205 F CA -0.224 57.773 58.000 -0.004 0.000 1.192 205 F CB 0.907 39.956 39.000 0.081 0.000 1.056 205 F HN -0.028 nan 8.300 nan 0.000 0.571 206 Y N -0.009 120.410 120.300 0.198 0.000 2.696 206 Y HA 0.179 4.728 4.550 -0.001 0.000 0.255 206 Y C 1.438 177.382 175.900 0.074 0.000 1.103 206 Y CA -1.012 57.170 58.100 0.137 0.000 1.126 206 Y CB -0.150 38.388 38.460 0.130 0.000 1.197 206 Y HN -0.065 nan 8.280 nan 0.000 0.574 207 K N -0.444 120.017 120.400 0.102 0.000 2.026 207 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 207 K C 1.596 178.240 176.600 0.075 0.000 1.048 207 K CA 1.574 57.903 56.287 0.069 0.000 0.929 207 K CB -0.022 32.469 32.500 -0.015 0.000 0.713 207 K HN 0.160 nan 8.250 nan 0.000 0.439 208 E N 1.241 121.473 120.200 0.054 0.000 2.065 208 E HA -0.202 4.147 4.350 -0.001 0.000 0.201 208 E C 2.209 178.859 176.600 0.084 0.000 1.016 208 E CA 2.054 58.486 56.400 0.053 0.000 0.818 208 E CB -0.137 29.585 29.700 0.037 0.000 0.749 208 E HN 0.402 nan 8.360 nan 0.000 0.453 209 S N 1.029 116.798 115.700 0.115 0.000 2.356 209 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 209 S C 1.993 176.675 174.600 0.137 0.000 1.032 209 S CA 0.930 59.209 58.200 0.132 0.000 1.005 209 S CB -0.340 62.968 63.200 0.179 0.000 0.867 209 S HN 0.172 nan 8.310 nan 0.000 0.449 210 L N 1.167 122.480 121.223 0.149 0.000 2.083 210 L HA 0.043 4.382 4.340 -0.001 0.000 0.209 210 L C 1.993 178.956 176.870 0.155 0.000 1.083 210 L CA 1.634 56.563 54.840 0.148 0.000 0.752 210 L CB -0.461 41.692 42.059 0.157 0.000 0.899 210 L HN 0.208 nan 8.230 nan 0.000 0.433 211 M N -1.257 118.424 119.600 0.135 0.000 2.506 211 M HA -0.047 4.432 4.480 -0.001 0.000 0.260 211 M C 1.962 178.319 176.300 0.095 0.000 1.104 211 M CA 0.985 56.355 55.300 0.117 0.000 1.112 211 M CB -0.734 31.912 32.600 0.077 0.000 1.401 211 M HN 0.206 nan 8.290 nan 0.000 0.473 212 K N -0.137 120.327 120.400 0.107 0.000 2.228 212 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 212 K C 1.789 178.508 176.600 0.198 0.000 1.051 212 K CA 0.841 57.200 56.287 0.121 0.000 0.960 212 K CB 0.336 32.902 32.500 0.110 0.000 0.743 212 K HN 0.182 nan 8.250 nan 0.000 0.458 213 V N 0.719 120.750 119.914 0.195 0.000 3.354 213 V HA -0.064 4.056 4.120 -0.001 0.000 0.258 213 V C 1.934 178.163 176.094 0.225 0.000 1.159 213 V CA 0.503 62.955 62.300 0.253 0.000 1.125 213 V CB -0.054 31.890 31.823 0.202 0.000 0.774 213 V HN 0.220 nan 8.190 nan 0.000 0.464 214 M N 1.071 120.764 119.600 0.155 0.000 2.549 214 M HA 0.015 4.495 4.480 -0.001 0.000 0.260 214 M C -0.995 175.330 176.300 0.041 0.000 1.076 214 M CA 1.686 57.062 55.300 0.126 0.000 1.090 214 M CB -0.577 32.113 32.600 0.150 0.000 1.418 214 M HN 0.159 nan 8.290 nan 0.000 0.486 215 P HA 0.022 nan 4.420 nan 0.000 0.245 215 P C -0.144 176.962 177.300 -0.322 0.000 1.206 215 P CA 1.125 64.061 63.100 -0.274 0.000 0.781 215 P CB -0.094 31.304 31.700 -0.504 0.000 0.994 216 Y N -2.129 118.169 120.300 -0.004 0.000 2.584 216 Y HA 0.209 4.759 4.550 -0.001 0.000 0.254 216 Y C 0.652 176.543 175.900 -0.015 0.000 1.177 216 Y CA -0.405 57.660 58.100 -0.058 0.000 1.216 216 Y CB 0.388 38.748 38.460 -0.167 0.000 1.172 216 Y HN -0.361 nan 8.280 nan 0.000 0.529 217 V N 2.057 122.104 119.914 0.222 0.000 2.334 217 V HA 0.043 4.162 4.120 -0.001 0.000 0.267 217 V C 0.331 176.560 176.094 0.225 0.000 1.040 217 V CA -0.326 62.193 62.300 0.365 0.000 0.866 217 V CB 0.842 32.833 31.823 0.280 0.000 1.019 217 V HN 0.354 nan 8.190 nan 0.000 0.468 218 D N 4.054 124.609 120.400 0.258 0.000 2.117 218 D HA 0.040 4.679 4.640 -0.001 0.000 0.198 218 D C 0.440 176.754 176.300 0.023 0.000 0.982 218 D CA 1.605 55.684 54.000 0.130 0.000 0.828 218 D CB 0.589 41.481 40.800 0.154 0.000 0.967 218 D HN 0.429 nan 8.370 nan 0.000 0.464 219 I N 0.526 121.074 120.570 -0.037 0.000 2.619 219 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 219 I C -0.848 175.065 176.117 -0.340 0.000 1.100 219 I CA -0.578 60.569 61.300 -0.255 0.000 1.043 219 I CB 3.290 41.043 38.000 -0.412 0.000 1.239 219 I HN -0.217 nan 8.210 nan 0.000 0.420 220 L N 5.907 126.882 121.223 -0.413 0.000 2.343 220 L HA 0.582 4.922 4.340 -0.001 0.000 0.278 220 L C -1.334 175.330 176.870 -0.345 0.000 0.996 220 L CA -0.450 54.215 54.840 -0.292 0.000 0.831 220 L CB 0.880 42.847 42.059 -0.154 0.000 1.232 220 L HN 0.392 nan 8.230 nan 0.000 0.413 221 F N 3.134 123.100 119.950 0.026 0.000 2.375 221 F HA 0.779 5.306 4.527 -0.001 0.000 0.333 221 F C 1.022 176.889 175.800 0.112 0.000 1.104 221 F CA -0.010 58.036 58.000 0.077 0.000 1.149 221 F CB 1.762 40.833 39.000 0.119 0.000 1.190 221 F HN 0.489 nan 8.300 nan 0.000 0.533 222 G N 1.456 110.463 108.800 0.345 0.000 2.488 222 G HA2 0.377 4.337 3.960 -0.001 0.000 0.301 222 G HA3 0.377 4.337 3.960 -0.001 0.000 0.301 222 G C -1.967 172.945 174.900 0.021 0.000 1.339 222 G CA -1.121 44.044 45.100 0.109 0.000 0.803 222 G HN 0.788 nan 8.290 nan 0.000 0.482 223 N N -1.622 116.997 118.700 -0.135 0.000 2.966 223 N HA 0.436 5.175 4.740 -0.001 0.000 0.314 223 N C 0.690 176.080 175.510 -0.201 0.000 1.397 223 N CA -0.239 52.734 53.050 -0.127 0.000 0.776 223 N CB 1.684 40.118 38.487 -0.088 0.000 1.576 223 N HN 0.361 nan 8.380 nan 0.000 0.592 224 E N 0.361 120.492 120.200 -0.116 0.000 2.037 224 E HA -0.313 4.036 4.350 -0.001 0.000 0.214 224 E C 1.913 178.441 176.600 -0.120 0.000 1.041 224 E CA 3.013 59.356 56.400 -0.095 0.000 0.872 224 E CB -1.469 28.204 29.700 -0.045 0.000 0.785 224 E HN 0.834 nan 8.360 nan 0.000 0.476 225 T N -1.306 113.196 114.554 -0.085 0.000 2.867 225 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 225 T C 1.688 176.332 174.700 -0.093 0.000 1.057 225 T CA 1.395 63.455 62.100 -0.067 0.000 1.136 225 T CB -0.352 68.498 68.868 -0.031 0.000 0.874 225 T HN 0.271 nan 8.240 nan 0.000 0.466 226 E N 1.779 121.897 120.200 -0.138 0.000 2.047 226 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 226 E C 2.734 179.209 176.600 -0.210 0.000 0.987 226 E CA 0.906 57.208 56.400 -0.163 0.000 0.799 226 E CB -0.456 29.127 29.700 -0.195 0.000 0.752 226 E HN 0.645 nan 8.360 nan 0.000 0.449 227 A N 1.953 124.531 122.820 -0.404 0.000 1.873 227 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 227 A C 2.488 179.995 177.584 -0.128 0.000 1.193 227 A CA 2.138 53.853 52.037 -0.538 0.000 0.629 227 A CB -1.052 17.321 19.000 -1.045 0.000 0.826 227 A HN 0.305 nan 8.150 nan 0.000 0.447 228 A N -1.262 121.497 122.820 -0.102 0.000 1.892 228 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 228 A C 2.326 179.898 177.584 -0.020 0.000 1.188 228 A CA 2.595 54.619 52.037 -0.023 0.000 0.631 228 A CB -1.491 17.494 19.000 -0.024 0.000 0.822 228 A HN 0.469 nan 8.150 nan 0.000 0.447 229 T N -0.984 113.551 114.554 -0.032 0.000 2.788 229 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 229 T C 1.565 176.235 174.700 -0.049 0.000 1.044 229 T CA 1.482 63.556 62.100 -0.043 0.000 1.139 229 T CB -0.385 68.461 68.868 -0.036 0.000 0.867 229 T HN 0.481 nan 8.240 nan 0.000 0.454 230 F N 2.393 122.243 119.950 -0.167 0.000 2.069 230 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 230 F C 2.454 178.082 175.800 -0.287 0.000 1.113 230 F CA 1.111 58.998 58.000 -0.189 0.000 1.214 230 F CB -0.803 38.111 39.000 -0.143 0.000 0.978 230 F HN 0.143 nan 8.300 nan 0.000 0.474 231 A N 0.524 123.215 122.820 -0.216 0.000 1.940 231 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 231 A C 2.407 179.740 177.584 -0.418 0.000 1.176 231 A CA 1.768 53.550 52.037 -0.425 0.000 0.631 231 A CB -0.942 18.144 19.000 0.143 0.000 0.814 231 A HN 0.495 nan 8.150 nan 0.000 0.446 232 R N -0.522 119.838 120.500 -0.234 0.000 2.083 232 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 232 R C 2.043 178.198 176.300 -0.243 0.000 1.137 232 R CA 1.766 57.758 56.100 -0.179 0.000 0.951 232 R CB -0.169 30.058 30.300 -0.122 0.000 0.851 232 R HN 0.554 nan 8.270 nan 0.000 0.434 233 E N 0.265 120.274 120.200 -0.319 0.000 2.005 233 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 233 E C 2.012 178.383 176.600 -0.382 0.000 0.987 233 E CA 0.782 56.992 56.400 -0.317 0.000 0.814 233 E CB -0.397 29.117 29.700 -0.310 0.000 0.772 233 E HN 0.297 nan 8.360 nan 0.000 0.453 234 Q N -0.036 119.397 119.800 -0.612 0.000 2.325 234 Q HA -0.109 4.231 4.340 -0.001 0.000 0.211 234 Q C 0.322 176.038 176.000 -0.473 0.000 0.988 234 Q CA 1.209 56.615 55.803 -0.662 0.000 0.887 234 Q CB -0.460 27.553 28.738 -1.208 0.000 0.915 234 Q HN 0.490 nan 8.270 nan 0.000 0.440 235 G N -0.062 108.488 108.800 -0.417 0.000 2.940 235 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.273 235 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.273 235 G C -0.200 174.775 174.900 0.124 0.000 1.030 235 G CA -0.129 44.885 45.100 -0.142 0.000 1.066 235 G HN 0.232 nan 8.290 nan 0.000 0.466 236 F N 0.498 120.410 119.950 -0.063 0.000 2.819 236 F HA 0.261 4.787 4.527 -0.001 0.000 0.325 236 F C 1.757 177.549 175.800 -0.014 0.000 1.041 236 F CA 0.670 58.653 58.000 -0.029 0.000 1.184 236 F CB -0.046 38.949 39.000 -0.008 0.000 1.019 236 F HN 0.508 nan 8.300 nan 0.000 0.590 237 E N -0.640 119.660 120.200 0.167 0.000 5.086 237 E HA -0.265 4.085 4.350 -0.001 0.000 0.187 237 E C 0.958 177.607 176.600 0.082 0.000 1.056 237 E CA 1.721 58.173 56.400 0.087 0.000 2.105 237 E CB -1.767 27.972 29.700 0.065 0.000 1.787 237 E HN 0.343 nan 8.360 nan 0.000 0.445 238 T N -0.083 114.536 114.554 0.108 0.000 2.802 238 T HA 0.264 4.614 4.350 -0.001 0.000 0.305 238 T C 0.909 175.665 174.700 0.093 0.000 1.053 238 T CA 0.830 62.980 62.100 0.084 0.000 1.058 238 T CB 0.660 69.574 68.868 0.077 0.000 0.988 238 T HN 0.013 nan 8.240 nan 0.000 0.539 239 K N 0.827 121.269 120.400 0.069 0.000 2.440 239 K HA 0.282 4.601 4.320 -0.001 0.000 0.207 239 K C -0.131 176.509 176.600 0.066 0.000 1.112 239 K CA -0.086 56.239 56.287 0.062 0.000 1.036 239 K CB 0.668 33.192 32.500 0.040 0.000 0.935 239 K HN 0.530 nan 8.250 nan 0.000 0.564 240 D N 1.855 122.295 120.400 0.066 0.000 2.383 240 D HA 0.024 4.663 4.640 -0.001 0.000 0.245 240 D C 1.127 177.482 176.300 0.091 0.000 1.263 240 D CA 0.104 54.142 54.000 0.064 0.000 0.936 240 D CB 0.555 41.383 40.800 0.047 0.000 1.053 240 D HN 0.066 nan 8.370 nan 0.000 0.507 241 I N 2.855 123.487 120.570 0.103 0.000 2.182 241 I HA -0.414 3.755 4.170 -0.001 0.000 0.248 241 I C 2.113 178.338 176.117 0.180 0.000 1.073 241 I CA 1.685 63.080 61.300 0.158 0.000 1.335 241 I CB 0.186 38.267 38.000 0.134 0.000 1.031 241 I HN 0.247 nan 8.210 nan 0.000 0.420 242 K N -0.175 120.294 120.400 0.115 0.000 2.152 242 K HA -0.281 4.038 4.320 -0.001 0.000 0.206 242 K C 1.952 178.591 176.600 0.066 0.000 1.048 242 K CA 1.901 58.238 56.287 0.083 0.000 0.933 242 K CB -0.122 32.408 32.500 0.051 0.000 0.721 242 K HN 0.368 nan 8.250 nan 0.000 0.447 243 E N 0.844 121.086 120.200 0.069 0.000 2.190 243 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 243 E C 1.585 178.212 176.600 0.046 0.000 0.978 243 E CA 0.467 56.889 56.400 0.037 0.000 0.839 243 E CB 0.074 29.789 29.700 0.024 0.000 0.787 243 E HN 0.198 nan 8.360 nan 0.000 0.473 244 I N 0.626 121.286 120.570 0.149 0.000 2.493 244 I HA -0.200 3.970 4.170 -0.001 0.000 0.254 244 I C 2.231 178.528 176.117 0.301 0.000 1.160 244 I CA 0.919 62.383 61.300 0.273 0.000 1.445 244 I CB -0.228 38.020 38.000 0.414 0.000 1.086 244 I HN 0.198 nan 8.210 nan 0.000 0.433 245 A N 0.725 123.660 122.820 0.192 0.000 1.930 245 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 245 A C 2.397 179.918 177.584 -0.105 0.000 1.175 245 A CA 1.700 53.682 52.037 -0.092 0.000 0.627 245 A CB -0.402 18.501 19.000 -0.162 0.000 0.815 245 A HN 0.356 nan 8.150 nan 0.000 0.443 246 K N -0.137 120.225 120.400 -0.065 0.000 2.001 246 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 246 K C 2.068 178.588 176.600 -0.134 0.000 1.048 246 K CA 1.605 57.839 56.287 -0.088 0.000 0.932 246 K CB -0.213 32.245 32.500 -0.070 0.000 0.715 246 K HN 0.366 nan 8.250 nan 0.000 0.437 247 K N -0.148 120.112 120.400 -0.234 0.000 2.032 247 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 247 K C 2.118 178.518 176.600 -0.333 0.000 1.048 247 K CA 2.121 58.131 56.287 -0.461 0.000 0.927 247 K CB -0.183 31.707 32.500 -1.017 0.000 0.712 247 K HN 0.197 nan 8.250 nan 0.000 0.441 248 T N 1.166 115.653 114.554 -0.112 0.000 2.788 248 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 248 T C 1.735 176.500 174.700 0.109 0.000 1.044 248 T CA 1.837 64.107 62.100 0.282 0.000 1.139 248 T CB -0.170 68.995 68.868 0.496 0.000 0.867 248 T HN 0.397 nan 8.240 nan 0.000 0.454 249 Q N 1.150 120.941 119.800 -0.014 0.000 2.435 249 Q HA 0.305 4.644 4.340 -0.001 0.000 0.207 249 Q C 1.648 177.633 176.000 -0.026 0.000 0.956 249 Q CA 1.018 56.797 55.803 -0.040 0.000 0.917 249 Q CB -0.302 28.383 28.738 -0.090 0.000 0.997 249 Q HN 0.377 nan 8.270 nan 0.000 0.497 250 A N 0.365 123.164 122.820 -0.035 0.000 2.302 250 A HA 0.309 4.628 4.320 -0.001 0.000 0.219 250 A C 0.139 177.723 177.584 0.000 0.000 1.243 250 A CA -0.405 51.613 52.037 -0.032 0.000 0.856 250 A CB -0.254 18.708 19.000 -0.063 0.000 0.893 250 A HN 0.368 nan 8.150 nan 0.000 0.491 251 L N 1.377 122.625 121.223 0.041 0.000 2.452 251 L HA 0.233 4.573 4.340 -0.001 0.000 0.267 251 L C -1.758 175.131 176.870 0.032 0.000 1.188 251 L CA -1.835 53.050 54.840 0.074 0.000 0.821 251 L CB 0.327 42.477 42.059 0.152 0.000 1.102 251 L HN 0.139 nan 8.230 nan 0.000 0.470 252 P HA -0.016 nan 4.420 nan 0.000 0.260 252 P C -1.123 176.153 177.300 -0.039 0.000 1.185 252 P CA -0.058 63.033 63.100 -0.015 0.000 0.763 252 P CB 0.581 32.267 31.700 -0.023 0.000 0.776 253 K N 4.662 125.036 120.400 -0.044 0.000 2.307 253 K HA 0.308 4.627 4.320 -0.001 0.000 0.263 253 K C 1.021 177.571 176.600 -0.084 0.000 0.973 253 K CA -0.722 55.530 56.287 -0.058 0.000 0.846 253 K CB 0.698 33.188 32.500 -0.017 0.000 1.100 253 K HN 0.042 nan 8.250 nan 0.000 0.438 254 M N 2.084 121.585 119.600 -0.165 0.000 2.180 254 M HA -0.113 4.366 4.480 -0.001 0.000 0.260 254 M C 0.530 176.812 176.300 -0.030 0.000 1.071 254 M CA 1.584 56.793 55.300 -0.150 0.000 1.096 254 M CB -1.000 31.431 32.600 -0.281 0.000 1.276 254 M HN 0.871 nan 8.290 nan 0.000 0.426 255 N N 1.451 120.162 118.700 0.018 0.000 2.670 255 N HA -0.020 4.719 4.740 -0.001 0.000 0.296 255 N C 0.018 175.545 175.510 0.028 0.000 1.216 255 N CA 0.155 53.233 53.050 0.047 0.000 1.123 255 N CB 0.297 38.833 38.487 0.082 0.000 1.459 255 N HN 0.207 nan 8.380 nan 0.000 0.509 256 S N 2.126 117.835 115.700 0.015 0.000 2.493 256 S HA -0.125 4.344 4.470 -0.001 0.000 0.243 256 S C 1.520 176.128 174.600 0.015 0.000 0.991 256 S CA 0.695 58.901 58.200 0.010 0.000 0.957 256 S CB 0.191 63.394 63.200 0.004 0.000 0.756 256 S HN 0.591 nan 8.310 nan 0.000 0.521 257 K N 2.029 122.442 120.400 0.021 0.000 1.975 257 K HA -0.096 4.223 4.320 -0.001 0.000 0.224 257 K C 0.644 177.257 176.600 0.022 0.000 1.038 257 K CA 0.897 57.196 56.287 0.021 0.000 1.009 257 K CB -0.347 32.168 32.500 0.025 0.000 0.750 257 K HN 0.424 nan 8.250 nan 0.000 0.445 258 R N 2.542 123.060 120.500 0.030 0.000 2.522 258 R HA 0.000 4.339 4.340 -0.001 0.000 0.284 258 R C 0.415 176.731 176.300 0.026 0.000 1.032 258 R CA -0.134 55.986 56.100 0.032 0.000 1.049 258 R CB 0.124 30.452 30.300 0.046 0.000 0.956 258 R HN 0.257 nan 8.270 nan 0.000 0.422 259 Q N 2.475 122.286 119.800 0.018 0.000 2.308 259 Q HA 0.165 4.505 4.340 -0.001 0.000 0.207 259 Q C -0.349 175.656 176.000 0.009 0.000 1.035 259 Q CA -0.432 55.376 55.803 0.009 0.000 1.008 259 Q CB 0.858 29.598 28.738 0.003 0.000 1.168 259 Q HN 0.691 nan 8.270 nan 0.000 0.565 260 R N 0.062 120.559 120.500 -0.005 0.000 2.832 260 R HA 0.660 4.999 4.340 -0.001 0.000 0.271 260 R C -1.178 175.091 176.300 -0.051 0.000 0.996 260 R CA -0.765 55.324 56.100 -0.018 0.000 0.977 260 R CB 0.814 31.105 30.300 -0.014 0.000 1.168 260 R HN 0.473 nan 8.270 nan 0.000 0.482 261 I N 1.039 121.558 120.570 -0.084 0.000 2.750 261 I HA 0.463 4.632 4.170 -0.001 0.000 0.308 261 I C -0.668 175.301 176.117 -0.246 0.000 1.016 261 I CA -1.146 60.075 61.300 -0.133 0.000 1.098 261 I CB 2.212 40.151 38.000 -0.101 0.000 1.279 261 I HN 0.366 nan 8.210 nan 0.000 0.454 262 V N 5.140 124.872 119.914 -0.304 0.000 2.498 262 V HA 0.378 4.497 4.120 -0.001 0.000 0.283 262 V C -0.747 175.042 176.094 -0.508 0.000 1.015 262 V CA -0.374 61.634 62.300 -0.487 0.000 0.867 262 V CB 1.377 32.851 31.823 -0.581 0.000 1.025 262 V HN 0.401 nan 8.190 nan 0.000 0.441 263 I N 5.088 125.400 120.570 -0.429 0.000 2.312 263 I HA 0.476 4.646 4.170 -0.001 0.000 0.290 263 I C -0.796 175.351 176.117 0.049 0.000 1.008 263 I CA -0.244 60.960 61.300 -0.159 0.000 1.226 263 I CB 1.103 39.080 38.000 -0.039 0.000 1.371 263 I HN 0.322 nan 8.210 nan 0.000 0.468 264 F N 4.198 124.152 119.950 0.006 0.000 2.382 264 F HA 0.325 4.851 4.527 -0.001 0.000 0.361 264 F C 1.088 176.863 175.800 -0.042 0.000 1.109 264 F CA -0.842 57.150 58.000 -0.013 0.000 1.031 264 F CB 1.377 40.377 39.000 0.001 0.000 1.234 264 F HN 0.393 nan 8.300 nan 0.000 0.445 265 T N 1.423 116.011 114.554 0.056 0.000 2.750 265 T HA 0.121 4.471 4.350 -0.001 0.000 0.351 265 T C 0.243 174.911 174.700 -0.054 0.000 1.082 265 T CA 0.415 62.424 62.100 -0.152 0.000 1.022 265 T CB 0.461 69.092 68.868 -0.394 0.000 1.249 265 T HN 0.705 nan 8.240 nan 0.000 0.520 266 Q N -0.774 118.971 119.800 -0.093 0.000 2.556 266 Q HA 0.327 4.666 4.340 -0.001 0.000 0.301 266 Q C 0.550 176.518 176.000 -0.054 0.000 0.768 266 Q CA 0.325 56.103 55.803 -0.042 0.000 1.054 266 Q CB -0.325 28.417 28.738 0.007 0.000 1.425 266 Q HN 1.117 nan 8.270 nan 0.000 0.378 267 G N 2.569 111.314 108.800 -0.093 0.000 2.815 267 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.326 267 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.326 267 G C 0.006 174.855 174.900 -0.086 0.000 1.191 267 G CA 0.657 45.709 45.100 -0.081 0.000 0.965 267 G HN 0.483 nan 8.290 nan 0.000 0.564 268 R N 0.589 121.067 120.500 -0.038 0.000 2.494 268 R HA 0.652 4.991 4.340 -0.001 0.000 0.284 268 R C -0.898 175.413 176.300 0.018 0.000 1.525 268 R CA 0.169 56.262 56.100 -0.011 0.000 1.460 268 R CB 0.621 30.923 30.300 0.003 0.000 1.134 268 R HN 0.577 nan 8.270 nan 0.000 0.592 269 D N 1.597 122.015 120.400 0.029 0.000 3.198 269 D HA 0.104 4.744 4.640 -0.001 0.000 0.237 269 D C -1.271 175.072 176.300 0.071 0.000 1.468 269 D CA -0.053 53.977 54.000 0.050 0.000 0.948 269 D CB 0.292 41.112 40.800 0.033 0.000 1.479 269 D HN 0.493 nan 8.370 nan 0.000 0.611 270 D N 0.002 120.472 120.400 0.117 0.000 6.122 270 D HA -0.066 4.573 4.640 -0.001 0.000 0.318 270 D C -0.941 175.455 176.300 0.159 0.000 2.527 270 D CA 1.025 55.117 54.000 0.154 0.000 1.441 270 D CB -0.366 40.503 40.800 0.114 0.000 1.140 270 D HN 0.308 nan 8.370 nan 0.000 1.272 271 T N -0.063 114.617 114.554 0.209 0.000 3.047 271 T HA 0.543 4.892 4.350 -0.001 0.000 0.340 271 T C -1.218 173.635 174.700 0.256 0.000 1.421 271 T CA -0.681 61.543 62.100 0.206 0.000 1.090 271 T CB 1.203 70.247 68.868 0.294 0.000 1.292 271 T HN 0.337 nan 8.240 nan 0.000 0.480 272 I N 3.098 123.796 120.570 0.212 0.000 2.382 272 I HA 0.493 4.663 4.170 -0.001 0.000 0.286 272 I C -0.220 175.979 176.117 0.137 0.000 1.002 272 I CA -0.852 60.557 61.300 0.182 0.000 1.135 272 I CB 1.361 39.455 38.000 0.156 0.000 1.288 272 I HN 0.708 nan 8.210 nan 0.000 0.448 273 M N 6.002 125.714 119.600 0.186 0.000 2.336 273 M HA 0.788 5.267 4.480 -0.001 0.000 0.342 273 M C -0.936 175.390 176.300 0.043 0.000 1.128 273 M CA -0.316 55.057 55.300 0.122 0.000 1.016 273 M CB 1.836 34.607 32.600 0.285 0.000 1.665 273 M HN 0.654 nan 8.290 nan 0.000 0.445 274 A N 3.744 126.531 122.820 -0.054 0.000 2.291 274 A HA 0.722 5.041 4.320 -0.001 0.000 0.311 274 A C -0.253 177.299 177.584 -0.052 0.000 1.224 274 A CA -0.449 51.547 52.037 -0.068 0.000 0.821 274 A CB 0.490 19.404 19.000 -0.144 0.000 1.172 274 A HN 0.906 nan 8.150 nan 0.000 0.494 275 T N -0.837 113.708 114.554 -0.015 0.000 2.768 275 T HA 0.461 4.810 4.350 -0.001 0.000 0.268 275 T C 1.079 175.772 174.700 -0.012 0.000 0.969 275 T CA 0.188 62.284 62.100 -0.006 0.000 1.008 275 T CB 0.611 69.493 68.868 0.024 0.000 1.371 275 T HN 0.538 nan 8.240 nan 0.000 0.587 276 E N 0.642 120.840 120.200 -0.004 0.000 2.012 276 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 276 E C 2.087 178.682 176.600 -0.009 0.000 1.007 276 E CA 2.150 58.546 56.400 -0.007 0.000 0.816 276 E CB -0.299 29.401 29.700 -0.001 0.000 0.762 276 E HN 0.675 nan 8.360 nan 0.000 0.451 277 S N -0.289 115.409 115.700 -0.003 0.000 2.396 277 S HA -0.085 4.384 4.470 -0.001 0.000 0.204 277 S C 1.302 175.897 174.600 -0.010 0.000 1.060 277 S CA 0.607 58.804 58.200 -0.006 0.000 1.098 277 S CB -0.327 62.871 63.200 -0.002 0.000 1.022 277 S HN 0.342 nan 8.310 nan 0.000 0.413 278 E N -0.273 119.924 120.200 -0.006 0.000 2.518 278 E HA 0.601 4.950 4.350 -0.001 0.000 0.248 278 E C -1.512 175.084 176.600 -0.007 0.000 1.028 278 E CA -0.919 55.475 56.400 -0.010 0.000 0.922 278 E CB 1.761 31.453 29.700 -0.013 0.000 1.299 278 E HN 0.334 nan 8.360 nan 0.000 0.457 279 V N 0.914 120.823 119.914 -0.009 0.000 2.459 279 V HA 0.489 4.609 4.120 -0.001 0.000 0.295 279 V C -0.154 175.936 176.094 -0.006 0.000 1.029 279 V CA -0.823 61.477 62.300 -0.001 0.000 0.874 279 V CB 0.963 32.783 31.823 -0.004 0.000 0.985 279 V HN 0.778 nan 8.190 nan 0.000 0.438 280 T N 1.308 115.867 114.554 0.009 0.000 2.938 280 T HA 0.920 5.269 4.350 -0.001 0.000 0.285 280 T C -0.183 174.490 174.700 -0.044 0.000 1.028 280 T CA -0.640 61.419 62.100 -0.068 0.000 1.005 280 T CB 2.060 70.835 68.868 -0.155 0.000 1.157 280 T HN 1.248 nan 8.240 nan 0.000 0.550 281 A N 0.673 123.385 122.820 -0.181 0.000 2.398 281 A HA 0.733 5.052 4.320 -0.001 0.000 0.301 281 A C -1.517 175.944 177.584 -0.206 0.000 1.041 281 A CA -0.804 51.196 52.037 -0.062 0.000 0.711 281 A CB 0.697 19.682 19.000 -0.025 0.000 1.240 281 A HN 0.688 nan 8.150 nan 0.000 0.420 282 F N 2.020 122.017 119.950 0.077 0.000 2.427 282 F HA 0.594 5.120 4.527 -0.001 0.000 0.348 282 F C 0.938 176.790 175.800 0.086 0.000 1.125 282 F CA -0.211 57.831 58.000 0.070 0.000 0.989 282 F CB 1.942 40.993 39.000 0.085 0.000 1.165 282 F HN 0.811 nan 8.300 nan 0.000 0.442 283 A N 2.611 125.551 122.820 0.200 0.000 2.409 283 A HA 0.538 4.857 4.320 -0.001 0.000 0.246 283 A C -0.441 177.269 177.584 0.210 0.000 1.099 283 A CA -0.254 51.880 52.037 0.161 0.000 0.789 283 A CB 0.331 19.391 19.000 0.100 0.000 1.053 283 A HN 0.541 nan 8.150 nan 0.000 0.503 284 V N 1.418 121.462 119.914 0.217 0.000 2.540 284 V HA 0.251 4.370 4.120 -0.001 0.000 0.302 284 V C -0.673 175.560 176.094 0.232 0.000 1.035 284 V CA -0.668 61.823 62.300 0.318 0.000 0.873 284 V CB 1.481 33.485 31.823 0.302 0.000 0.992 284 V HN 0.695 nan 8.190 nan 0.000 0.428 285 L N 4.723 126.114 121.223 0.280 0.000 2.745 285 L HA 0.053 4.393 4.340 -0.001 0.000 0.273 285 L C 0.237 177.195 176.870 0.147 0.000 1.156 285 L CA 0.765 55.720 54.840 0.191 0.000 0.982 285 L CB -1.369 40.822 42.059 0.220 0.000 1.295 285 L HN 0.583 nan 8.230 nan 0.000 0.483 286 D N 2.851 123.315 120.400 0.107 0.000 2.341 286 D HA 0.324 4.963 4.640 -0.001 0.000 0.245 286 D C 0.714 177.056 176.300 0.071 0.000 1.106 286 D CA -0.018 54.031 54.000 0.081 0.000 0.905 286 D CB 0.684 41.523 40.800 0.065 0.000 1.202 286 D HN 0.535 nan 8.370 nan 0.000 0.426 287 Q N 0.747 120.582 119.800 0.058 0.000 2.074 287 Q HA 0.140 4.480 4.340 -0.001 0.000 0.265 287 Q C -1.049 174.973 176.000 0.037 0.000 0.855 287 Q CA -0.543 55.289 55.803 0.049 0.000 1.083 287 Q CB -0.344 28.423 28.738 0.049 0.000 1.260 287 Q HN 0.281 nan 8.270 nan 0.000 0.427 288 D N 3.051 123.473 120.400 0.036 0.000 2.740 288 D HA -0.214 4.425 4.640 -0.001 0.000 0.126 288 D C 0.558 176.872 176.300 0.023 0.000 0.965 288 D CA 2.156 56.173 54.000 0.029 0.000 0.537 288 D CB 0.263 41.080 40.800 0.028 0.000 0.956 288 D HN 0.514 nan 8.370 nan 0.000 0.404 289 Q N -2.232 117.580 119.800 0.019 0.000 2.435 289 Q HA -0.352 3.987 4.340 -0.001 0.000 0.286 289 Q C -0.561 175.447 176.000 0.014 0.000 1.229 289 Q CA 1.847 57.659 55.803 0.015 0.000 0.884 289 Q CB -1.739 27.008 28.738 0.015 0.000 1.245 289 Q HN 0.418 nan 8.270 nan 0.000 0.488 290 K N 0.912 121.320 120.400 0.014 0.000 2.292 290 K HA 0.247 4.566 4.320 -0.001 0.000 0.290 290 K C 0.672 177.276 176.600 0.007 0.000 1.083 290 K CA 0.091 56.385 56.287 0.011 0.000 0.918 290 K CB 0.967 33.474 32.500 0.012 0.000 1.089 290 K HN 0.304 nan 8.250 nan 0.000 0.473 291 E N 3.552 123.755 120.200 0.005 0.000 2.204 291 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 291 E C 0.314 176.913 176.600 -0.001 0.000 0.989 291 E CA 1.366 57.767 56.400 0.002 0.000 0.824 291 E CB -0.028 29.673 29.700 0.001 0.000 0.756 291 E HN 0.751 nan 8.360 nan 0.000 0.477 292 I N 1.188 121.757 120.570 -0.002 0.000 3.889 292 I HA 0.152 4.321 4.170 -0.001 0.000 0.332 292 I C -0.210 175.903 176.117 -0.006 0.000 1.493 292 I CA -0.364 60.932 61.300 -0.007 0.000 1.158 292 I CB -0.454 37.541 38.000 -0.009 0.000 1.117 292 I HN 0.069 nan 8.210 nan 0.000 0.411 293 I N -1.268 119.301 120.570 -0.002 0.000 3.022 293 I HA -0.080 4.089 4.170 -0.001 0.000 0.290 293 I C 1.385 177.499 176.117 -0.005 0.000 1.212 293 I CA 0.365 61.664 61.300 -0.001 0.000 1.377 293 I CB -0.187 37.814 38.000 0.002 0.000 1.417 293 I HN 0.081 nan 8.210 nan 0.000 0.540 294 D N 4.445 124.841 120.400 -0.007 0.000 2.203 294 D HA -0.213 4.426 4.640 -0.001 0.000 0.199 294 D C 1.497 177.793 176.300 -0.006 0.000 0.997 294 D CA 2.143 56.138 54.000 -0.009 0.000 0.863 294 D CB 0.208 41.002 40.800 -0.010 0.000 0.928 294 D HN 0.972 nan 8.370 nan 0.000 0.458 295 T N -0.928 113.623 114.554 -0.005 0.000 13.058 295 T HA -0.415 3.934 4.350 -0.001 0.000 0.419 295 T C 0.449 175.148 174.700 -0.001 0.000 1.441 295 T CA 2.018 64.115 62.100 -0.005 0.000 2.365 295 T CB -1.778 67.089 68.868 -0.002 0.000 2.817 295 T HN 0.340 nan 8.240 nan 0.000 0.669 296 N N 2.806 121.509 118.700 0.005 0.000 2.356 296 N HA 0.386 5.125 4.740 -0.001 0.000 0.252 296 N C 0.990 176.510 175.510 0.017 0.000 1.241 296 N CA 1.249 54.309 53.050 0.018 0.000 0.861 296 N CB -0.065 38.434 38.487 0.021 0.000 1.075 296 N HN 1.160 nan 8.380 nan 0.000 0.461 297 G N 0.122 108.941 108.800 0.032 0.000 2.273 297 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.280 297 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.280 297 G C 0.596 175.503 174.900 0.013 0.000 1.047 297 G CA 0.436 45.553 45.100 0.029 0.000 0.869 297 G HN 0.816 nan 8.290 nan 0.000 0.502 298 A N -1.207 121.619 122.820 0.009 0.000 2.138 298 A HA 0.639 4.958 4.320 -0.001 0.000 0.203 298 A C 2.361 179.955 177.584 0.015 0.000 1.286 298 A CA 1.318 53.358 52.037 0.004 0.000 0.929 298 A CB -0.135 18.860 19.000 -0.008 0.000 0.975 298 A HN 1.430 nan 8.150 nan 0.000 0.480 299 G N 0.149 108.953 108.800 0.006 0.000 2.448 299 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.218 299 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.218 299 G C 0.872 175.800 174.900 0.047 0.000 1.135 299 G CA 1.165 46.269 45.100 0.006 0.000 0.784 299 G HN 0.364 nan 8.290 nan 0.000 0.543 300 D N 1.026 121.444 120.400 0.029 0.000 2.178 300 D HA 0.007 4.646 4.640 -0.001 0.000 0.201 300 D C 2.719 178.997 176.300 -0.037 0.000 0.980 300 D CA 1.101 55.104 54.000 0.005 0.000 0.842 300 D CB -0.206 40.609 40.800 0.025 0.000 0.948 300 D HN 0.309 nan 8.370 nan 0.000 0.472 301 A N 0.378 123.198 122.820 0.000 0.000 1.840 301 A HA -0.113 4.206 4.320 -0.001 0.000 0.214 301 A C 2.109 179.690 177.584 -0.005 0.000 1.198 301 A CA 0.863 52.897 52.037 -0.005 0.000 0.608 301 A CB -1.190 17.820 19.000 0.016 0.000 0.839 301 A HN 0.238 nan 8.150 nan 0.000 0.443 302 F N 0.867 120.751 119.950 -0.109 0.000 2.111 302 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 302 F C 2.146 177.852 175.800 -0.156 0.000 1.088 302 F CA 2.262 60.199 58.000 -0.106 0.000 1.243 302 F CB -0.248 38.678 39.000 -0.123 0.000 0.996 302 F HN 0.040 nan 8.300 nan 0.000 0.483 303 V N 0.168 119.975 119.914 -0.179 0.000 2.515 303 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 303 V C 2.636 178.425 176.094 -0.507 0.000 1.058 303 V CA 1.782 63.708 62.300 -0.624 0.000 1.064 303 V CB -1.293 29.978 31.823 -0.920 0.000 0.675 303 V HN 0.584 nan 8.190 nan 0.000 0.461 304 G N -0.017 108.594 108.800 -0.316 0.000 2.404 304 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.215 304 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.215 304 G C 1.642 176.438 174.900 -0.173 0.000 1.174 304 G CA 0.858 45.826 45.100 -0.220 0.000 0.780 304 G HN 0.551 nan 8.290 nan 0.000 0.537 305 G N 0.550 109.247 108.800 -0.172 0.000 2.459 305 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 305 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 305 G C 1.656 176.430 174.900 -0.210 0.000 1.183 305 G CA 1.001 46.000 45.100 -0.168 0.000 0.776 305 G HN 0.327 nan 8.290 nan 0.000 0.552 306 F N 1.121 120.827 119.950 -0.406 0.000 2.161 306 F HA -0.025 4.501 4.527 -0.001 0.000 0.300 306 F C 2.460 178.157 175.800 -0.170 0.000 1.089 306 F CA 1.110 58.930 58.000 -0.299 0.000 1.282 306 F CB -0.067 38.768 39.000 -0.275 0.000 1.010 306 F HN 0.009 nan 8.300 nan 0.000 0.485 307 L N -0.324 120.908 121.223 0.016 0.000 2.056 307 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 307 L C 2.683 179.508 176.870 -0.075 0.000 1.078 307 L CA 1.741 56.582 54.840 0.002 0.000 0.749 307 L CB -1.325 40.663 42.059 -0.120 0.000 0.901 307 L HN 0.335 nan 8.230 nan 0.000 0.433 308 S N -1.174 114.458 115.700 -0.114 0.000 2.423 308 S HA -0.165 4.305 4.470 -0.001 0.000 0.231 308 S C 1.785 176.303 174.600 -0.136 0.000 1.014 308 S CA 0.624 58.760 58.200 -0.106 0.000 0.965 308 S CB -0.111 63.029 63.200 -0.100 0.000 0.785 308 S HN 0.389 nan 8.310 nan 0.000 0.495 309 Q N 0.519 120.195 119.800 -0.207 0.000 2.376 309 Q HA 0.329 4.668 4.340 -0.001 0.000 0.206 309 Q C 1.993 177.841 176.000 -0.253 0.000 0.921 309 Q CA 0.516 56.175 55.803 -0.240 0.000 0.911 309 Q CB -0.201 28.357 28.738 -0.300 0.000 1.032 309 Q HN 0.691 nan 8.270 nan 0.000 0.510 310 L N -0.990 120.073 121.223 -0.266 0.000 2.509 310 L HA 0.119 4.458 4.340 -0.001 0.000 0.222 310 L C 1.855 178.686 176.870 -0.065 0.000 1.123 310 L CA 0.430 55.163 54.840 -0.178 0.000 0.856 310 L CB 0.034 42.019 42.059 -0.123 0.000 0.985 310 L HN -0.087 nan 8.230 nan 0.000 0.456 311 V N -0.808 119.071 119.914 -0.059 0.000 2.407 311 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 311 V C 2.140 178.216 176.094 -0.031 0.000 1.055 311 V CA 2.192 64.476 62.300 -0.027 0.000 1.049 311 V CB 0.143 31.949 31.823 -0.027 0.000 0.662 311 V HN 0.624 nan 8.190 nan 0.000 0.455 312 S N -0.769 114.899 115.700 -0.052 0.000 2.597 312 S HA 0.158 4.627 4.470 -0.001 0.000 0.224 312 S C 0.023 174.594 174.600 -0.048 0.000 0.955 312 S CA 0.135 58.306 58.200 -0.047 0.000 0.933 312 S CB -0.561 62.605 63.200 -0.057 0.000 0.788 312 S HN 0.805 nan 8.310 nan 0.000 0.488 313 D N 1.833 122.204 120.400 -0.049 0.000 3.620 313 D HA -0.118 4.521 4.640 -0.001 0.000 0.237 313 D C -0.336 175.926 176.300 -0.063 0.000 1.111 313 D CA 1.020 54.992 54.000 -0.045 0.000 1.070 313 D CB -0.394 40.392 40.800 -0.023 0.000 0.891 313 D HN 0.391 nan 8.370 nan 0.000 0.412 314 K N 1.498 121.840 120.400 -0.096 0.000 2.316 314 K HA 0.669 4.989 4.320 -0.001 0.000 0.234 314 K C -2.191 174.343 176.600 -0.110 0.000 1.054 314 K CA -1.627 54.596 56.287 -0.106 0.000 0.879 314 K CB 0.852 33.268 32.500 -0.140 0.000 1.252 314 K HN 0.019 nan 8.250 nan 0.000 0.471 315 P HA 0.089 nan 4.420 nan 0.000 0.271 315 P C 0.370 177.598 177.300 -0.119 0.000 1.244 315 P CA -0.201 62.854 63.100 -0.075 0.000 0.793 315 P CB 0.492 32.162 31.700 -0.051 0.000 0.984 316 L N 0.000 121.187 121.223 -0.061 0.000 2.509 316 L HA -0.041 4.299 4.340 -0.001 0.000 0.222 316 L C 1.898 178.678 176.870 -0.149 0.000 1.123 316 L CA 1.217 56.019 54.840 -0.063 0.000 0.856 316 L CB -0.690 41.405 42.059 0.059 0.000 0.985 316 L HN 0.539 nan 8.230 nan 0.000 0.456 317 T N -4.326 110.172 114.554 -0.094 0.000 3.035 317 T HA -0.107 4.242 4.350 -0.001 0.000 0.259 317 T C 1.566 176.166 174.700 -0.166 0.000 1.078 317 T CA 0.717 62.767 62.100 -0.083 0.000 1.132 317 T CB 0.274 69.204 68.868 0.104 0.000 0.900 317 T HN 0.137 nan 8.240 nan 0.000 0.480 318 E N 0.588 120.682 120.200 -0.175 0.000 2.099 318 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 318 E C 2.084 178.515 176.600 -0.280 0.000 0.962 318 E CA 0.785 57.069 56.400 -0.193 0.000 0.826 318 E CB -0.797 28.805 29.700 -0.163 0.000 0.788 318 E HN 0.554 nan 8.360 nan 0.000 0.461 319 C N 0.876 119.929 119.300 -0.412 0.000 2.403 319 C HA -0.050 4.410 4.460 -0.001 0.000 0.279 319 C C 2.433 177.142 174.990 -0.470 0.000 1.269 319 C CA 0.557 59.158 59.018 -0.695 0.000 1.774 319 C CB -0.932 25.910 27.740 -1.497 0.000 1.993 319 C HN 0.496 nan 8.230 nan 0.000 0.496 320 I N 0.370 120.769 120.570 -0.285 0.000 3.793 320 I HA 0.022 4.191 4.170 -0.001 0.000 0.315 320 I C 2.489 178.499 176.117 -0.178 0.000 1.275 320 I CA 0.301 61.522 61.300 -0.132 0.000 1.214 320 I CB -0.530 37.316 38.000 -0.255 0.000 1.018 320 I HN 0.338 nan 8.210 nan 0.000 0.439 321 R N 0.369 120.749 120.500 -0.200 0.000 2.105 321 R HA 0.086 4.425 4.340 -0.001 0.000 0.214 321 R C 2.155 178.432 176.300 -0.038 0.000 1.091 321 R CA 1.110 57.118 56.100 -0.152 0.000 1.007 321 R CB 0.014 30.230 30.300 -0.140 0.000 0.912 321 R HN 0.317 nan 8.270 nan 0.000 0.450 322 A N 0.233 123.001 122.820 -0.086 0.000 2.014 322 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 322 A C 2.091 179.666 177.584 -0.016 0.000 1.163 322 A CA 1.257 53.272 52.037 -0.037 0.000 0.652 322 A CB -0.687 18.239 19.000 -0.123 0.000 0.808 322 A HN 0.512 nan 8.150 nan 0.000 0.449 323 G N -2.013 106.700 108.800 -0.145 0.000 2.625 323 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.214 323 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.214 323 G C 1.219 176.156 174.900 0.061 0.000 1.132 323 G CA 0.826 45.712 45.100 -0.356 0.000 0.782 323 G HN 0.774 nan 8.290 nan 0.000 0.538 324 H N -2.551 116.566 119.070 0.079 0.000 2.648 324 H HA 0.134 4.689 4.556 -0.001 0.000 0.265 324 H C 1.419 176.852 175.328 0.175 0.000 0.961 324 H CA -0.128 56.037 56.048 0.194 0.000 1.185 324 H CB 0.621 30.503 29.762 0.200 0.000 1.449 324 H HN 0.477 nan 8.280 nan 0.000 0.523 325 Y N 1.155 121.531 120.300 0.127 0.000 2.397 325 Y HA 0.237 4.786 4.550 -0.001 0.000 0.292 325 Y C 1.590 177.531 175.900 0.068 0.000 1.115 325 Y CA 0.378 58.517 58.100 0.065 0.000 1.208 325 Y CB 0.633 39.090 38.460 -0.005 0.000 1.046 325 Y HN 0.010 nan 8.280 nan 0.000 0.552 326 A N -0.088 122.754 122.820 0.037 0.000 3.282 326 A HA 0.670 4.989 4.320 -0.001 0.000 0.287 326 A C 0.497 178.096 177.584 0.024 0.000 1.366 326 A CA 0.422 52.460 52.037 0.001 0.000 1.069 326 A CB -0.953 18.054 19.000 0.011 0.000 1.109 326 A HN 0.440 nan 8.150 nan 0.000 0.638 327 A N -0.406 122.429 122.820 0.024 0.000 2.441 327 A HA 0.503 4.823 4.320 -0.001 0.000 0.209 327 A C 0.221 177.817 177.584 0.021 0.000 1.645 327 A CA 0.538 52.597 52.037 0.038 0.000 1.362 327 A CB -0.606 18.436 19.000 0.070 0.000 1.035 327 A HN 0.922 nan 8.150 nan 0.000 0.487 328 S N 0.000 115.697 115.700 -0.004 0.000 2.498 328 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 328 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 328 S CB 0.000 63.215 63.200 0.025 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517