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 1bo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRTL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 L N 2.011 123.306 121.223 0.120 0.000 2.081 2 L HA -0.162 4.178 4.340 0.001 0.000 0.212 2 L C 1.703 178.725 176.870 0.253 0.000 1.080 2 L CA 2.866 57.808 54.840 0.169 0.000 0.754 2 L CB -0.486 41.673 42.059 0.166 0.000 0.893 2 L HN 0.909 nan 8.230 nan 0.000 0.433 3 E N -1.622 118.716 120.200 0.230 0.000 2.479 3 E HA -0.183 4.168 4.350 0.001 0.000 0.193 3 E C 1.703 178.474 176.600 0.285 0.000 1.049 3 E CA -0.108 56.480 56.400 0.313 0.000 0.870 3 E CB -0.017 29.815 29.700 0.220 0.000 0.944 3 E HN 0.309 nan 8.360 nan 0.000 0.492 4 Q N 1.779 121.683 119.800 0.174 0.000 2.173 4 Q HA -0.118 4.222 4.340 0.001 0.000 0.208 4 Q C -0.764 175.297 176.000 0.101 0.000 0.989 4 Q CA 2.043 57.915 55.803 0.115 0.000 0.872 4 Q CB -1.031 27.743 28.738 0.061 0.000 0.909 4 Q HN 0.334 nan 8.270 nan 0.000 0.420 5 P HA -0.165 nan 4.420 nan 0.000 0.216 5 P C 0.645 178.031 177.300 0.144 0.000 1.150 5 P CA 1.144 64.270 63.100 0.043 0.000 0.837 5 P CB -0.249 31.351 31.700 -0.167 0.000 0.786 6 Y N 0.407 120.816 120.300 0.181 0.000 2.145 6 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 6 Y C 1.970 177.908 175.900 0.064 0.000 1.145 6 Y CA 1.498 59.697 58.100 0.165 0.000 1.148 6 Y CB -1.058 37.530 38.460 0.213 0.000 0.981 6 Y HN -0.214 nan 8.280 nan 0.000 0.507 7 L N -0.135 121.106 121.223 0.030 0.000 2.093 7 L HA -0.202 4.139 4.340 0.001 0.000 0.208 7 L C 2.014 178.797 176.870 -0.145 0.000 1.085 7 L CA 1.405 56.195 54.840 -0.083 0.000 0.755 7 L CB -0.590 41.500 42.059 0.052 0.000 0.904 7 L HN 0.170 nan 8.230 nan 0.000 0.435 8 D N 0.047 120.395 120.400 -0.087 0.000 2.144 8 D HA -0.171 4.469 4.640 0.001 0.000 0.200 8 D C 2.234 178.424 176.300 -0.185 0.000 0.978 8 D CA 0.905 54.849 54.000 -0.093 0.000 0.833 8 D CB -0.059 40.722 40.800 -0.032 0.000 0.961 8 D HN 0.230 nan 8.370 nan 0.000 0.470 9 L N 0.568 121.626 121.223 -0.275 0.000 2.046 9 L HA -0.168 4.172 4.340 0.001 0.000 0.208 9 L C 2.183 178.793 176.870 -0.434 0.000 1.077 9 L CA 1.422 55.969 54.840 -0.488 0.000 0.747 9 L CB -0.261 41.472 42.059 -0.543 0.000 0.896 9 L HN -0.032 nan 8.230 nan 0.000 0.432 10 A N 0.195 122.753 122.820 -0.437 0.000 1.902 10 A HA -0.244 4.076 4.320 0.001 0.000 0.217 10 A C 2.200 179.661 177.584 -0.205 0.000 1.181 10 A CA 1.854 53.698 52.037 -0.323 0.000 0.623 10 A CB -0.361 18.439 19.000 -0.333 0.000 0.818 10 A HN 0.452 nan 8.150 nan 0.000 0.443 11 K N -0.256 120.035 120.400 -0.181 0.000 2.026 11 K HA -0.158 4.162 4.320 0.001 0.000 0.208 11 K C 2.202 178.721 176.600 -0.136 0.000 1.048 11 K CA 1.636 57.846 56.287 -0.130 0.000 0.929 11 K CB -0.176 32.263 32.500 -0.101 0.000 0.713 11 K HN 0.466 nan 8.250 nan 0.000 0.439 12 K N 1.039 121.343 120.400 -0.159 0.000 2.032 12 K HA -0.137 4.183 4.320 0.001 0.000 0.209 12 K C 1.927 178.438 176.600 -0.149 0.000 1.048 12 K CA 1.294 57.493 56.287 -0.148 0.000 0.927 12 K CB 0.043 32.442 32.500 -0.169 0.000 0.712 12 K HN -0.059 nan 8.250 nan 0.000 0.441 13 V N 1.589 121.400 119.914 -0.172 0.000 2.626 13 V HA -0.205 3.916 4.120 0.001 0.000 0.252 13 V C 2.215 178.240 176.094 -0.114 0.000 1.067 13 V CA 1.206 63.432 62.300 -0.124 0.000 1.081 13 V CB -0.285 31.467 31.823 -0.119 0.000 0.686 13 V HN 0.346 nan 8.190 nan 0.000 0.468 14 L N 0.838 121.983 121.223 -0.130 0.000 2.005 14 L HA -0.113 4.227 4.340 0.001 0.000 0.207 14 L C 1.199 177.949 176.870 -0.199 0.000 1.072 14 L CA 1.963 56.714 54.840 -0.149 0.000 0.744 14 L CB -0.309 41.681 42.059 -0.114 0.000 0.895 14 L HN 0.626 nan 8.230 nan 0.000 0.433 15 D N -2.265 118.039 120.400 -0.160 0.000 3.068 15 D HA 0.155 4.796 4.640 0.001 0.000 0.327 15 D C 0.317 176.525 176.300 -0.154 0.000 1.361 15 D CA -0.127 53.777 54.000 -0.160 0.000 0.877 15 D CB 0.673 41.401 40.800 -0.121 0.000 1.088 15 D HN 0.197 nan 8.370 nan 0.000 0.489 16 E N -0.819 119.270 120.200 -0.184 0.000 1.974 16 E HA 0.088 4.438 4.350 0.001 0.000 0.196 16 E C 0.740 177.198 176.600 -0.236 0.000 0.972 16 E CA -0.230 56.062 56.400 -0.180 0.000 1.303 16 E CB 0.244 29.886 29.700 -0.096 0.000 3.584 16 E HN 0.304 nan 8.360 nan 0.000 0.907 17 G N 0.891 109.588 108.800 -0.172 0.000 2.442 17 G HA2 0.289 4.249 3.960 0.001 0.000 0.249 17 G HA3 0.289 4.249 3.960 0.001 0.000 0.249 17 G C -0.640 174.194 174.900 -0.110 0.000 1.263 17 G CA 0.017 45.082 45.100 -0.058 0.000 0.846 17 G HN 0.018 nan 8.290 nan 0.000 0.555 18 H N -0.017 119.111 119.070 0.098 0.000 2.496 18 H HA 0.367 4.923 4.556 0.001 0.000 0.342 18 H C -0.394 175.083 175.328 0.249 0.000 1.170 18 H CA -0.619 55.520 56.048 0.153 0.000 1.274 18 H CB 1.417 31.240 29.762 0.101 0.000 1.538 18 H HN 0.454 nan 8.280 nan 0.000 0.542 19 F N 2.086 122.230 119.950 0.323 0.000 2.543 19 F HA 0.203 4.730 4.527 0.001 0.000 0.375 19 F C 0.096 175.949 175.800 0.089 0.000 1.075 19 F CA 0.266 58.397 58.000 0.217 0.000 1.225 19 F CB 0.131 39.243 39.000 0.186 0.000 1.099 19 F HN 0.312 nan 8.300 nan 0.000 0.561 20 K N 7.960 127.943 120.400 -0.694 0.000 2.482 20 K HA 0.476 4.796 4.320 0.001 0.000 0.251 20 K C -2.975 173.214 176.600 -0.685 0.000 0.936 20 K CA -2.111 53.911 56.287 -0.442 0.000 0.791 20 K CB 2.261 34.607 32.500 -0.257 0.000 1.213 20 K HN 0.291 nan 8.250 nan 0.000 0.428 21 P HA 0.165 nan 4.420 nan 0.000 0.276 21 P C -1.358 175.818 177.300 -0.206 0.000 1.244 21 P CA -0.171 62.810 63.100 -0.198 0.000 0.801 21 P CB 0.760 32.477 31.700 0.029 0.000 1.006 22 D N -0.338 119.961 120.400 -0.167 0.000 2.652 22 D HA 0.192 4.833 4.640 0.001 0.000 0.285 22 D C 0.772 176.932 176.300 -0.234 0.000 1.173 22 D CA -0.755 53.135 54.000 -0.183 0.000 0.981 22 D CB 0.919 41.601 40.800 -0.196 0.000 1.440 22 D HN 0.157 nan 8.370 nan 0.000 0.485 23 R N -0.420 119.964 120.500 -0.192 0.000 2.097 23 R HA -0.183 4.158 4.340 0.001 0.000 0.236 23 R C 1.990 178.080 176.300 -0.349 0.000 1.135 23 R CA 2.934 58.896 56.100 -0.230 0.000 0.934 23 R CB -0.961 29.300 30.300 -0.066 0.000 0.846 23 R HN 0.710 nan 8.270 nan 0.000 0.431 24 T N -2.912 111.567 114.554 -0.126 0.000 2.977 24 T HA -0.132 4.219 4.350 0.001 0.000 0.271 24 T C 0.223 174.948 174.700 0.041 0.000 1.105 24 T CA 1.694 63.776 62.100 -0.029 0.000 1.116 24 T CB -0.424 68.445 68.868 0.002 0.000 0.878 24 T HN 0.750 nan 8.240 nan 0.000 0.509 25 H N -0.517 118.599 119.070 0.076 0.000 3.022 25 H HA -0.106 4.450 4.556 0.001 0.000 0.258 25 H C -0.612 174.759 175.328 0.072 0.000 1.212 25 H CA 0.754 56.838 56.048 0.061 0.000 1.126 25 H CB -2.294 27.491 29.762 0.038 0.000 1.267 25 H HN 0.393 nan 8.280 nan 0.000 0.345 26 T N 1.122 115.774 114.554 0.163 0.000 2.821 26 T HA 0.431 4.781 4.350 0.001 0.000 0.307 26 T C 1.120 175.920 174.700 0.166 0.000 1.034 26 T CA -0.010 62.178 62.100 0.146 0.000 0.953 26 T CB 1.103 70.012 68.868 0.067 0.000 0.968 26 T HN 0.548 nan 8.240 nan 0.000 0.462 27 G N 2.922 111.783 108.800 0.102 0.000 2.818 27 G HA2 0.355 4.315 3.960 0.001 0.000 0.235 27 G HA3 0.355 4.315 3.960 0.001 0.000 0.235 27 G C 0.253 174.936 174.900 -0.362 0.000 1.244 27 G CA -0.024 45.005 45.100 -0.119 0.000 0.853 27 G HN 0.810 nan 8.290 nan 0.000 0.596 28 T N -2.274 111.798 114.554 -0.803 0.000 2.883 28 T HA 0.551 4.901 4.350 0.001 0.000 0.301 28 T C -1.449 172.799 174.700 -0.753 0.000 1.158 28 T CA -0.899 60.786 62.100 -0.691 0.000 1.007 28 T CB 1.725 70.203 68.868 -0.650 0.000 1.186 28 T HN 0.381 nan 8.240 nan 0.000 0.499 29 Y N 0.835 121.025 120.300 -0.184 0.000 2.334 29 Y HA 0.730 5.281 4.550 0.001 0.000 0.336 29 Y C 0.610 176.461 175.900 -0.082 0.000 0.960 29 Y CA -0.869 57.174 58.100 -0.095 0.000 1.164 29 Y CB 1.867 40.308 38.460 -0.031 0.000 1.155 29 Y HN 0.891 nan 8.280 nan 0.000 0.478 30 S N 4.851 120.603 115.700 0.086 0.000 2.566 30 S HA 0.900 5.371 4.470 0.001 0.000 0.298 30 S C -0.873 173.792 174.600 0.109 0.000 1.083 30 S CA -0.610 57.628 58.200 0.064 0.000 0.978 30 S CB 0.618 63.807 63.200 -0.018 0.000 1.073 30 S HN 0.593 nan 8.310 nan 0.000 0.491 31 I N 0.251 120.880 120.570 0.098 0.000 2.828 31 I HA 0.759 4.929 4.170 0.001 0.000 0.302 31 I C -1.773 174.468 176.117 0.206 0.000 1.101 31 I CA -1.059 60.317 61.300 0.126 0.000 1.031 31 I CB 2.012 40.037 38.000 0.042 0.000 1.231 31 I HN 0.576 nan 8.210 nan 0.000 0.427 32 F N 3.919 123.898 119.950 0.048 0.000 2.460 32 F HA 0.784 5.312 4.527 0.001 0.000 0.341 32 F C 0.333 176.180 175.800 0.078 0.000 1.130 32 F CA -0.283 57.753 58.000 0.060 0.000 0.962 32 F CB 1.329 40.357 39.000 0.046 0.000 1.171 32 F HN 0.973 nan 8.300 nan 0.000 0.436 33 G N 4.187 112.739 108.800 -0.413 0.000 3.292 33 G HA2 0.048 4.009 3.960 0.001 0.000 0.636 33 G HA3 0.048 4.009 3.960 0.001 0.000 0.636 33 G C -1.604 173.274 174.900 -0.035 0.000 1.069 33 G CA -0.223 44.674 45.100 -0.338 0.000 0.890 33 G HN 1.266 nan 8.290 nan 0.000 0.427 34 H N 0.701 119.739 119.070 -0.054 0.000 3.016 34 H HA 0.815 5.371 4.556 0.001 0.000 0.362 34 H C -0.676 174.713 175.328 0.100 0.000 1.233 34 H CA -0.364 55.690 56.048 0.010 0.000 1.124 34 H CB 2.136 31.870 29.762 -0.047 0.000 1.850 34 H HN 0.719 nan 8.280 nan 0.000 0.549 35 Q N 3.509 122.964 119.800 -0.575 0.000 2.284 35 Q HA 0.487 4.828 4.340 0.001 0.000 0.269 35 Q C -1.770 174.028 176.000 -0.336 0.000 1.026 35 Q CA -0.803 54.832 55.803 -0.281 0.000 0.831 35 Q CB 1.777 30.369 28.738 -0.244 0.000 1.322 35 Q HN 0.696 nan 8.270 nan 0.000 0.419 36 M N 2.958 122.488 119.600 -0.115 0.000 2.591 36 M HA 0.646 5.127 4.480 0.001 0.000 0.306 36 M C -0.992 175.132 176.300 -0.293 0.000 1.190 36 M CA -0.885 54.318 55.300 -0.161 0.000 0.889 36 M CB 2.757 35.380 32.600 0.039 0.000 1.728 36 M HN 0.613 nan 8.290 nan 0.000 0.458 37 R N 0.765 120.984 120.500 -0.468 0.000 2.621 37 R HA 0.793 5.134 4.340 0.001 0.000 0.284 37 R C -2.066 173.893 176.300 -0.569 0.000 0.998 37 R CA -0.626 55.241 56.100 -0.389 0.000 0.895 37 R CB 1.411 31.576 30.300 -0.224 0.000 1.195 37 R HN 0.454 nan 8.270 nan 0.000 0.450 38 F N 0.996 120.950 119.950 0.008 0.000 2.482 38 F HA 0.260 4.787 4.527 0.001 0.000 0.331 38 F C -0.038 175.804 175.800 0.069 0.000 1.115 38 F CA -0.902 57.142 58.000 0.074 0.000 0.955 38 F CB 1.959 41.051 39.000 0.153 0.000 1.136 38 F HN 0.549 nan 8.300 nan 0.000 0.452 39 D N 4.135 124.647 120.400 0.187 0.000 2.411 39 D HA 0.192 4.833 4.640 0.001 0.000 0.225 39 D C 0.795 177.193 176.300 0.164 0.000 1.156 39 D CA 0.012 54.093 54.000 0.136 0.000 0.874 39 D CB 0.767 41.618 40.800 0.085 0.000 1.034 39 D HN 0.573 nan 8.370 nan 0.000 0.502 40 L N 2.574 123.893 121.223 0.161 0.000 2.633 40 L HA -0.101 4.240 4.340 0.001 0.000 0.235 40 L C 2.037 179.008 176.870 0.168 0.000 1.163 40 L CA 0.594 55.533 54.840 0.166 0.000 0.859 40 L CB -0.397 41.711 42.059 0.083 0.000 0.973 40 L HN 0.337 nan 8.230 nan 0.000 0.451 41 S N -1.888 113.889 115.700 0.130 0.000 2.548 41 S HA 0.045 4.515 4.470 0.001 0.000 0.215 41 S C 1.668 176.338 174.600 0.118 0.000 0.976 41 S CA -0.148 58.125 58.200 0.122 0.000 0.908 41 S CB 0.096 63.352 63.200 0.092 0.000 0.781 41 S HN 0.216 nan 8.310 nan 0.000 0.519 42 K N 1.511 121.984 120.400 0.122 0.000 2.393 42 K HA 0.404 4.725 4.320 0.001 0.000 0.193 42 K C 1.052 177.725 176.600 0.122 0.000 1.026 42 K CA 0.646 56.999 56.287 0.110 0.000 1.064 42 K CB 0.199 32.761 32.500 0.104 0.000 0.833 42 K HN 0.571 nan 8.250 nan 0.000 0.521 43 G N 0.803 109.693 108.800 0.151 0.000 2.339 43 G HA2 -0.041 3.919 3.960 0.001 0.000 0.381 43 G HA3 -0.041 3.919 3.960 0.001 0.000 0.381 43 G C -1.807 173.207 174.900 0.191 0.000 1.400 43 G CA -1.107 44.088 45.100 0.158 0.000 1.002 43 G HN -0.000 nan 8.290 nan 0.000 0.633 44 F N 2.038 121.990 119.950 0.003 0.000 2.424 44 F HA 0.597 5.124 4.527 0.001 0.000 0.356 44 F C -1.505 174.247 175.800 -0.081 0.000 1.110 44 F CA -2.287 55.679 58.000 -0.056 0.000 1.161 44 F CB 1.908 40.787 39.000 -0.201 0.000 1.115 44 F HN 0.144 nan 8.300 nan 0.000 0.507 45 P HA 0.028 nan 4.420 nan 0.000 0.238 45 P C -0.781 176.220 177.300 -0.499 0.000 1.714 45 P CA 0.157 62.968 63.100 -0.482 0.000 0.908 45 P CB -0.253 31.033 31.700 -0.691 0.000 1.893 46 L N 0.705 121.749 121.223 -0.299 0.000 2.276 46 L HA 0.223 4.564 4.340 0.001 0.000 0.286 46 L C -0.060 176.767 176.870 -0.072 0.000 1.061 46 L CA -0.636 54.056 54.840 -0.248 0.000 0.807 46 L CB 0.263 42.097 42.059 -0.376 0.000 1.177 46 L HN -0.002 nan 8.230 nan 0.000 0.429 47 L N 4.628 125.803 121.223 -0.080 0.000 2.540 47 L HA 0.048 4.388 4.340 0.001 0.000 0.276 47 L C 1.415 178.417 176.870 0.220 0.000 1.212 47 L CA 0.482 55.332 54.840 0.018 0.000 0.893 47 L CB 0.343 42.337 42.059 -0.110 0.000 1.138 47 L HN 0.854 nan 8.230 nan 0.000 0.491 48 T N -3.770 110.897 114.554 0.188 0.000 3.057 48 T HA -0.064 4.286 4.350 0.001 0.000 0.254 48 T C 1.418 176.230 174.700 0.188 0.000 1.094 48 T CA 0.496 62.702 62.100 0.175 0.000 1.088 48 T CB -0.155 68.808 68.868 0.159 0.000 0.934 48 T HN 0.735 nan 8.240 nan 0.000 0.497 49 T N -1.065 113.539 114.554 0.085 0.000 3.148 49 T HA 0.298 4.648 4.350 0.001 0.000 0.253 49 T C 0.251 174.943 174.700 -0.013 0.000 1.134 49 T CA -0.264 61.782 62.100 -0.090 0.000 1.051 49 T CB -0.273 68.507 68.868 -0.147 0.000 0.959 49 T HN 0.512 nan 8.240 nan 0.000 0.525 50 K N 0.473 120.920 120.400 0.078 0.000 2.583 50 K HA 0.281 4.601 4.320 0.001 0.000 0.260 50 K C -1.606 175.048 176.600 0.090 0.000 0.931 50 K CA -0.712 55.624 56.287 0.082 0.000 0.849 50 K CB 1.779 34.302 32.500 0.038 0.000 1.347 50 K HN 0.013 nan 8.250 nan 0.000 0.425 51 K N 3.170 123.621 120.400 0.084 0.000 2.383 51 K HA 0.222 4.542 4.320 0.001 0.000 0.286 51 K C -1.129 175.536 176.600 0.108 0.000 1.051 51 K CA -0.274 56.077 56.287 0.106 0.000 0.974 51 K CB 0.776 33.316 32.500 0.066 0.000 0.968 51 K HN 0.284 nan 8.250 nan 0.000 0.475 52 V N 7.580 127.595 119.914 0.168 0.000 2.444 52 V HA 0.278 4.398 4.120 0.001 0.000 0.294 52 V C -2.090 173.964 176.094 -0.067 0.000 1.022 52 V CA -1.803 60.447 62.300 -0.084 0.000 0.850 52 V CB 1.567 33.228 31.823 -0.270 0.000 0.992 52 V HN 0.838 nan 8.190 nan 0.000 0.426 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C 0.609 177.902 177.300 -0.013 0.000 1.537 53 P CA -0.012 63.097 63.100 0.015 0.000 1.189 53 P CB 0.208 31.963 31.700 0.092 0.000 1.687 54 F N 4.109 123.949 119.950 -0.185 0.000 2.202 54 F HA -0.069 4.459 4.527 0.001 0.000 0.301 54 F C 2.170 177.900 175.800 -0.117 0.000 1.082 54 F CA 1.984 59.862 58.000 -0.203 0.000 1.313 54 F CB -0.776 38.068 39.000 -0.261 0.000 1.024 54 F HN 0.283 nan 8.300 nan 0.000 0.495 55 G N 0.491 109.264 108.800 -0.045 0.000 2.442 55 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 55 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 55 G C 1.777 176.598 174.900 -0.132 0.000 1.141 55 G CA 1.080 46.107 45.100 -0.121 0.000 0.763 55 G HN 0.444 nan 8.290 nan 0.000 0.554 56 L N 0.226 121.429 121.223 -0.034 0.000 2.179 56 L HA 0.074 4.414 4.340 0.001 0.000 0.208 56 L C 2.711 179.586 176.870 0.009 0.000 1.096 56 L CA 0.708 55.569 54.840 0.034 0.000 0.779 56 L CB -0.321 41.861 42.059 0.204 0.000 0.922 56 L HN 0.419 nan 8.230 nan 0.000 0.443 57 I N -1.606 118.929 120.570 -0.058 0.000 2.500 57 I HA -0.159 4.011 4.170 0.001 0.000 0.252 57 I C 2.425 178.384 176.117 -0.263 0.000 1.142 57 I CA 1.388 62.646 61.300 -0.070 0.000 1.451 57 I CB -0.347 37.643 38.000 -0.017 0.000 1.093 57 I HN 0.024 nan 8.210 nan 0.000 0.430 58 K N 1.333 121.443 120.400 -0.484 0.000 2.025 58 K HA -0.150 4.171 4.320 0.001 0.000 0.207 58 K C 2.240 178.668 176.600 -0.288 0.000 1.049 58 K CA 1.856 57.840 56.287 -0.504 0.000 0.933 58 K CB -0.223 31.858 32.500 -0.698 0.000 0.714 58 K HN 0.595 nan 8.250 nan 0.000 0.438 59 S N -0.122 115.431 115.700 -0.245 0.000 2.489 59 S HA -0.085 4.386 4.470 0.001 0.000 0.228 59 S C 1.809 176.341 174.600 -0.113 0.000 0.995 59 S CA 0.788 58.869 58.200 -0.198 0.000 0.934 59 S CB 0.102 63.117 63.200 -0.308 0.000 0.771 59 S HN 0.407 nan 8.310 nan 0.000 0.522 60 E N 0.335 120.429 120.200 -0.178 0.000 2.122 60 E HA 0.006 4.357 4.350 0.001 0.000 0.190 60 E C 1.881 178.121 176.600 -0.600 0.000 0.977 60 E CA 0.515 56.750 56.400 -0.276 0.000 0.820 60 E CB -0.090 29.506 29.700 -0.173 0.000 0.770 60 E HN 0.480 nan 8.360 nan 0.000 0.462 61 L N 1.061 122.047 121.223 -0.395 0.000 2.056 61 L HA -0.099 4.241 4.340 0.001 0.000 0.207 61 L C 2.154 178.930 176.870 -0.157 0.000 1.078 61 L CA 1.287 55.961 54.840 -0.277 0.000 0.749 61 L CB -0.294 41.679 42.059 -0.144 0.000 0.901 61 L HN 0.181 nan 8.230 nan 0.000 0.433 62 L N -2.209 118.908 121.223 -0.177 0.000 2.046 62 L HA -0.246 4.095 4.340 0.001 0.000 0.208 62 L C 2.383 178.916 176.870 -0.561 0.000 1.077 62 L CA 1.522 56.185 54.840 -0.294 0.000 0.747 62 L CB -0.810 41.131 42.059 -0.196 0.000 0.896 62 L HN 0.505 nan 8.230 nan 0.000 0.432 63 W N 0.769 121.744 121.300 -0.542 0.000 2.338 63 W HA -0.238 4.422 4.660 0.001 0.000 0.304 63 W C 2.292 178.666 176.519 -0.241 0.000 1.212 63 W CA 1.311 58.345 57.345 -0.518 0.000 1.264 63 W CB -0.345 28.974 29.460 -0.235 0.000 1.142 63 W HN -0.000 nan 8.180 nan 0.000 0.512 64 F N -0.082 119.736 119.950 -0.221 0.000 2.113 64 F HA -0.159 4.369 4.527 0.001 0.000 0.297 64 F C 2.219 177.942 175.800 -0.129 0.000 1.103 64 F CA 0.953 58.701 58.000 -0.421 0.000 1.248 64 F CB -1.754 36.869 39.000 -0.628 0.000 0.999 64 F HN -0.204 nan 8.300 nan 0.000 0.475 65 L N -0.272 121.104 121.223 0.254 0.000 2.127 65 L HA -0.227 4.113 4.340 0.001 0.000 0.211 65 L C 2.185 179.294 176.870 0.399 0.000 1.089 65 L CA 1.819 56.905 54.840 0.410 0.000 0.757 65 L CB -1.219 41.028 42.059 0.313 0.000 0.899 65 L HN 0.307 nan 8.230 nan 0.000 0.434 66 H N -1.711 117.402 119.070 0.071 0.000 2.539 66 H HA 0.200 4.757 4.556 0.001 0.000 0.267 66 H C 1.469 176.727 175.328 -0.116 0.000 0.982 66 H CA 0.192 56.214 56.048 -0.043 0.000 1.146 66 H CB 0.135 29.799 29.762 -0.165 0.000 1.382 66 H HN 0.404 nan 8.280 nan 0.000 0.577 67 G N 1.871 110.664 108.800 -0.011 0.000 2.198 67 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 67 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 67 G C -0.247 174.522 174.900 -0.217 0.000 1.025 67 G CA 0.477 45.513 45.100 -0.108 0.000 0.769 67 G HN 0.439 nan 8.290 nan 0.000 0.507 68 D N -0.105 120.095 120.400 -0.332 0.000 2.304 68 D HA 0.565 5.205 4.640 0.001 0.000 0.247 68 D C 1.535 177.396 176.300 -0.730 0.000 1.089 68 D CA 0.647 54.419 54.000 -0.380 0.000 0.910 68 D CB 0.986 41.628 40.800 -0.264 0.000 1.199 68 D HN 0.338 nan 8.370 nan 0.000 0.426 69 T N -0.379 113.953 114.554 -0.370 0.000 3.275 69 T HA 0.174 4.524 4.350 0.001 0.000 0.298 69 T C 0.246 175.028 174.700 0.137 0.000 0.988 69 T CA -0.718 61.175 62.100 -0.344 0.000 0.936 69 T CB -0.157 68.558 68.868 -0.254 0.000 1.159 69 T HN 0.247 nan 8.240 nan 0.000 0.519 70 N N 1.550 120.474 118.700 0.373 0.000 2.424 70 N HA 0.277 5.018 4.740 0.001 0.000 0.271 70 N C 0.969 176.774 175.510 0.490 0.000 0.985 70 N CA -0.552 52.725 53.050 0.379 0.000 0.921 70 N CB 1.144 39.766 38.487 0.225 0.000 1.149 70 N HN -0.094 nan 8.380 nan 0.000 0.492 71 I N 3.406 124.166 120.570 0.318 0.000 2.236 71 I HA -0.297 3.874 4.170 0.001 0.000 0.249 71 I C 2.456 178.592 176.117 0.030 0.000 1.102 71 I CA 1.103 62.471 61.300 0.112 0.000 1.365 71 I CB -0.821 37.306 38.000 0.213 0.000 1.051 71 I HN 0.701 nan 8.210 nan 0.000 0.420 72 R N 0.459 121.012 120.500 0.088 0.000 2.165 72 R HA -0.286 4.054 4.340 0.001 0.000 0.254 72 R C 2.471 178.808 176.300 0.062 0.000 1.153 72 R CA 2.213 58.339 56.100 0.044 0.000 0.971 72 R CB -0.687 29.653 30.300 0.066 0.000 0.878 72 R HN 0.313 nan 8.270 nan 0.000 0.449 73 F N 0.815 120.775 119.950 0.018 0.000 2.186 73 F HA -0.097 4.430 4.527 0.001 0.000 0.299 73 F C 1.725 177.532 175.800 0.011 0.000 1.090 73 F CA 1.323 59.364 58.000 0.068 0.000 1.307 73 F CB -0.100 39.021 39.000 0.201 0.000 1.019 73 F HN -0.004 nan 8.300 nan 0.000 0.489 74 L N -0.219 120.861 121.223 -0.238 0.000 2.005 74 L HA -0.220 4.120 4.340 0.001 0.000 0.207 74 L C 2.544 179.223 176.870 -0.319 0.000 1.072 74 L CA 1.235 55.848 54.840 -0.378 0.000 0.744 74 L CB -0.964 40.787 42.059 -0.513 0.000 0.895 74 L HN 0.184 nan 8.230 nan 0.000 0.433 75 L N -0.427 120.625 121.223 -0.286 0.000 2.043 75 L HA -0.297 4.043 4.340 0.001 0.000 0.212 75 L C 2.665 179.356 176.870 -0.299 0.000 1.075 75 L CA 1.468 56.115 54.840 -0.321 0.000 0.752 75 L CB -0.550 41.384 42.059 -0.208 0.000 0.891 75 L HN 0.395 nan 8.230 nan 0.000 0.432 76 Q N -1.052 118.571 119.800 -0.295 0.000 2.364 76 Q HA -0.195 4.145 4.340 0.001 0.000 0.209 76 Q C 0.962 176.613 176.000 -0.582 0.000 0.977 76 Q CA 1.138 56.709 55.803 -0.386 0.000 0.885 76 Q CB -0.020 28.479 28.738 -0.399 0.000 0.941 76 Q HN 0.624 nan 8.270 nan 0.000 0.464 77 H N -0.684 118.160 119.070 -0.377 0.000 2.505 77 H HA 0.272 4.828 4.556 0.001 0.000 0.286 77 H C -0.427 174.759 175.328 -0.236 0.000 1.072 77 H CA -0.242 55.610 56.048 -0.327 0.000 1.141 77 H CB 0.419 29.915 29.762 -0.443 0.000 1.550 77 H HN 0.081 nan 8.280 nan 0.000 0.547 78 R N 0.023 120.410 120.500 -0.188 0.000 3.641 78 R HA -0.185 4.155 4.340 0.001 0.000 0.286 78 R C -0.566 175.648 176.300 -0.142 0.000 1.153 78 R CA 0.358 56.381 56.100 -0.129 0.000 0.775 78 R CB -2.250 28.049 30.300 -0.002 0.000 1.215 78 R HN 0.248 nan 8.270 nan 0.000 0.474 79 N N 0.911 119.443 118.700 -0.280 0.000 2.558 79 N HA 0.111 4.852 4.740 0.001 0.000 0.242 79 N C 0.164 175.517 175.510 -0.261 0.000 0.979 79 N CA -0.396 52.550 53.050 -0.172 0.000 0.931 79 N CB 0.584 38.988 38.487 -0.138 0.000 1.122 79 N HN 0.244 nan 8.380 nan 0.000 0.508 80 H N 3.927 123.006 119.070 0.015 0.000 2.517 80 H HA 0.195 4.752 4.556 0.001 0.000 0.282 80 H C 1.488 176.849 175.328 0.055 0.000 1.023 80 H CA -0.096 55.975 56.048 0.039 0.000 1.169 80 H CB 1.008 30.783 29.762 0.022 0.000 1.454 80 H HN 0.550 nan 8.280 nan 0.000 0.556 81 I N -0.498 120.141 120.570 0.115 0.000 2.399 81 I HA -0.273 3.898 4.170 0.001 0.000 0.254 81 I C 1.066 177.179 176.117 -0.007 0.000 1.146 81 I CA 1.728 63.031 61.300 0.005 0.000 1.412 81 I CB -0.080 37.887 38.000 -0.056 0.000 1.076 81 I HN 0.324 nan 8.210 nan 0.000 0.432 82 W N -0.145 121.276 121.300 0.203 0.000 2.870 82 W HA 0.136 4.796 4.660 0.001 0.000 0.358 82 W C 1.601 178.360 176.519 0.400 0.000 1.043 82 W CA -0.522 57.099 57.345 0.461 0.000 1.692 82 W CB -0.110 29.575 29.460 0.375 0.000 1.100 82 W HN -0.035 nan 8.180 nan 0.000 0.557 83 D N 1.187 121.821 120.400 0.390 0.000 2.133 83 D HA -0.232 4.408 4.640 0.001 0.000 0.192 83 D C 1.857 178.265 176.300 0.180 0.000 1.001 83 D CA 1.744 55.926 54.000 0.304 0.000 0.844 83 D CB -0.350 40.583 40.800 0.220 0.000 0.944 83 D HN 0.161 nan 8.370 nan 0.000 0.447 84 E N 0.006 120.216 120.200 0.018 0.000 2.114 84 E HA -0.215 4.135 4.350 0.001 0.000 0.199 84 E C 2.330 178.910 176.600 -0.034 0.000 1.008 84 E CA 1.036 57.383 56.400 -0.088 0.000 0.810 84 E CB -0.630 28.829 29.700 -0.402 0.000 0.739 84 E HN 0.584 nan 8.360 nan 0.000 0.456 85 W N 1.111 122.613 121.300 0.338 0.000 2.379 85 W HA -0.047 4.614 4.660 0.001 0.000 0.307 85 W C 2.751 179.451 176.519 0.303 0.000 1.200 85 W CA 0.843 58.393 57.345 0.341 0.000 1.297 85 W CB -0.608 29.111 29.460 0.431 0.000 1.140 85 W HN 0.080 nan 8.180 nan 0.000 0.507 86 A N 0.082 123.205 122.820 0.506 0.000 1.873 86 A HA -0.178 4.142 4.320 0.001 0.000 0.215 86 A C 1.822 179.493 177.584 0.144 0.000 1.186 86 A CA 1.456 53.746 52.037 0.423 0.000 0.616 86 A CB -1.353 18.011 19.000 0.606 0.000 0.823 86 A HN 0.340 nan 8.150 nan 0.000 0.442 87 F N 0.918 120.626 119.950 -0.405 0.000 2.065 87 F HA -0.232 4.296 4.527 0.001 0.000 0.298 87 F C 2.335 177.951 175.800 -0.308 0.000 1.112 87 F CA 2.369 59.903 58.000 -0.776 0.000 1.212 87 F CB -0.122 38.428 39.000 -0.750 0.000 0.975 87 F HN 0.319 nan 8.300 nan 0.000 0.476 88 E N 1.303 121.578 120.200 0.125 0.000 2.086 88 E HA -0.356 3.994 4.350 0.001 0.000 0.205 88 E C 2.282 178.889 176.600 0.012 0.000 1.027 88 E CA 2.141 58.661 56.400 0.200 0.000 0.830 88 E CB -0.599 29.324 29.700 0.371 0.000 0.751 88 E HN 0.564 nan 8.360 nan 0.000 0.456 89 K N 0.024 120.495 120.400 0.118 0.000 2.063 89 K HA -0.177 4.143 4.320 0.001 0.000 0.208 89 K C 2.318 179.006 176.600 0.146 0.000 1.048 89 K CA 1.702 58.091 56.287 0.169 0.000 0.928 89 K CB -0.654 32.014 32.500 0.279 0.000 0.713 89 K HN 0.393 nan 8.250 nan 0.000 0.442 90 W N 0.944 122.103 121.300 -0.235 0.000 2.378 90 W HA -0.212 4.448 4.660 0.001 0.000 0.313 90 W C 1.538 177.715 176.519 -0.570 0.000 1.197 90 W CA 0.984 58.032 57.345 -0.495 0.000 1.304 90 W CB -0.293 28.872 29.460 -0.491 0.000 1.148 90 W HN -0.081 nan 8.180 nan 0.000 0.494 91 V N 1.708 121.040 119.914 -0.971 0.000 2.287 91 V HA -0.287 3.833 4.120 0.001 0.000 0.248 91 V C 1.863 177.540 176.094 -0.694 0.000 1.053 91 V CA 2.162 63.623 62.300 -1.399 0.000 1.027 91 V CB -0.844 30.243 31.823 -1.226 0.000 0.646 91 V HN 0.071 nan 8.190 nan 0.000 0.447 92 K N 1.033 121.233 120.400 -0.332 0.000 3.192 92 K HA 0.124 4.445 4.320 0.001 0.000 0.269 92 K C -0.022 176.534 176.600 -0.073 0.000 1.270 92 K CA 0.132 56.344 56.287 -0.125 0.000 1.249 92 K CB -0.191 32.295 32.500 -0.023 0.000 1.528 92 K HN 0.604 nan 8.250 nan 0.000 0.360 93 S N -1.144 114.478 115.700 -0.130 0.000 2.651 93 S HA 0.238 4.708 4.470 0.001 0.000 0.279 93 S C 0.061 174.607 174.600 -0.090 0.000 1.148 93 S CA -0.823 57.350 58.200 -0.045 0.000 0.837 93 S CB 1.434 64.675 63.200 0.069 0.000 1.138 93 S HN 0.181 nan 8.310 nan 0.000 0.478 94 D N 0.893 121.283 120.400 -0.016 0.000 2.144 94 D HA -0.010 4.631 4.640 0.001 0.000 0.200 94 D C 1.449 177.671 176.300 -0.129 0.000 0.978 94 D CA 1.302 55.282 54.000 -0.034 0.000 0.833 94 D CB -0.019 40.808 40.800 0.045 0.000 0.961 94 D HN 0.780 nan 8.370 nan 0.000 0.470 95 E N -0.919 119.247 120.200 -0.057 0.000 2.427 95 E HA -0.106 4.244 4.350 0.001 0.000 0.196 95 E C -0.122 176.179 176.600 -0.499 0.000 1.028 95 E CA -0.191 56.185 56.400 -0.040 0.000 0.864 95 E CB 0.125 30.062 29.700 0.395 0.000 0.813 95 E HN 0.248 nan 8.360 nan 0.000 0.514 96 Y N 0.911 120.628 120.300 -0.971 0.000 2.465 96 Y HA 0.086 4.636 4.550 0.001 0.000 0.331 96 Y C -1.148 174.156 175.900 -0.994 0.000 1.102 96 Y CA 0.138 57.465 58.100 -1.289 0.000 1.358 96 Y CB 0.248 37.953 38.460 -1.258 0.000 1.213 96 Y HN -0.038 nan 8.280 nan 0.000 0.525 97 H N 4.275 122.728 119.070 -1.029 0.000 3.036 97 H HA 0.620 5.176 4.556 0.001 0.000 0.295 97 H C 0.128 174.972 175.328 -0.808 0.000 1.124 97 H CA -0.125 55.464 56.048 -0.765 0.000 1.507 97 H CB 0.911 30.484 29.762 -0.314 0.000 1.591 97 H HN 0.934 nan 8.280 nan 0.000 0.510 98 G N 2.250 110.543 108.800 -0.846 0.000 2.325 98 G HA2 0.189 4.150 3.960 0.001 0.000 0.295 98 G HA3 0.189 4.150 3.960 0.001 0.000 0.295 98 G C -2.768 172.032 174.900 -0.168 0.000 1.274 98 G CA -1.164 43.703 45.100 -0.387 0.000 0.857 98 G HN 0.255 nan 8.290 nan 0.000 0.499 99 P HA 0.119 nan 4.420 nan 0.000 0.266 99 P C 0.575 178.019 177.300 0.240 0.000 1.186 99 P CA 0.490 63.668 63.100 0.130 0.000 0.767 99 P CB 0.581 32.355 31.700 0.122 0.000 0.820 100 D N 4.036 124.563 120.400 0.211 0.000 2.172 100 D HA -0.267 4.373 4.640 0.001 0.000 0.196 100 D C 1.040 177.506 176.300 0.277 0.000 0.999 100 D CA 1.291 55.427 54.000 0.227 0.000 0.856 100 D CB -0.544 40.361 40.800 0.174 0.000 0.934 100 D HN 0.247 nan 8.370 nan 0.000 0.453 101 M N -0.581 119.244 119.600 0.375 0.000 2.813 101 M HA -0.180 4.300 4.480 0.001 0.000 0.158 101 M C -0.319 176.288 176.300 0.511 0.000 0.678 101 M CA 1.127 56.725 55.300 0.496 0.000 0.585 101 M CB -3.084 29.677 32.600 0.269 0.000 2.137 101 M HN 0.108 nan 8.290 nan 0.000 0.323 102 T N 2.113 116.856 114.554 0.314 0.000 2.822 102 T HA 0.016 4.366 4.350 0.001 0.000 0.288 102 T C 0.906 175.690 174.700 0.141 0.000 0.991 102 T CA 0.797 63.018 62.100 0.202 0.000 1.176 102 T CB 0.326 69.258 68.868 0.108 0.000 0.951 102 T HN 0.441 nan 8.240 nan 0.000 0.526 103 D N 1.807 122.257 120.400 0.082 0.000 2.699 103 D HA -0.197 4.443 4.640 0.001 0.000 0.239 103 D C 0.697 176.916 176.300 -0.136 0.000 1.136 103 D CA 0.408 54.352 54.000 -0.094 0.000 0.668 103 D CB -0.923 39.815 40.800 -0.103 0.000 1.060 103 D HN 0.713 nan 8.370 nan 0.000 0.429 104 F N -1.313 118.646 119.950 0.015 0.000 2.307 104 F HA 0.068 4.596 4.527 0.001 0.000 0.301 104 F C 2.107 177.710 175.800 -0.327 0.000 1.076 104 F CA 0.956 58.932 58.000 -0.040 0.000 1.383 104 F CB -1.043 37.947 39.000 -0.018 0.000 1.055 104 F HN 0.047 nan 8.300 nan 0.000 0.526 105 G N 0.311 108.717 108.800 -0.657 0.000 2.453 105 G HA2 -0.239 3.722 3.960 0.001 0.000 0.215 105 G HA3 -0.239 3.722 3.960 0.001 0.000 0.215 105 G C 1.142 175.815 174.900 -0.378 0.000 1.201 105 G CA 1.336 46.111 45.100 -0.542 0.000 0.784 105 G HN 0.495 nan 8.290 nan 0.000 0.545 106 H N 0.076 118.967 119.070 -0.298 0.000 2.343 106 H HA 0.161 4.718 4.556 0.001 0.000 0.303 106 H C 2.791 177.972 175.328 -0.246 0.000 1.068 106 H CA 1.000 56.913 56.048 -0.225 0.000 1.359 106 H CB -0.111 29.535 29.762 -0.194 0.000 1.402 106 H HN 0.192 nan 8.280 nan 0.000 0.515 107 R N 0.261 120.620 120.500 -0.235 0.000 2.185 107 R HA -0.133 4.208 4.340 0.001 0.000 0.247 107 R C 2.090 178.205 176.300 -0.308 0.000 1.159 107 R CA 1.571 57.367 56.100 -0.506 0.000 0.988 107 R CB -0.157 29.420 30.300 -1.206 0.000 0.871 107 R HN 0.220 nan 8.270 nan 0.000 0.458 108 S N 0.546 116.199 115.700 -0.078 0.000 2.395 108 S HA -0.072 4.398 4.470 0.001 0.000 0.225 108 S C 1.625 176.257 174.600 0.054 0.000 1.027 108 S CA 0.756 59.047 58.200 0.152 0.000 0.965 108 S CB 0.105 63.352 63.200 0.079 0.000 0.812 108 S HN 0.382 nan 8.310 nan 0.000 0.482 109 Q N 0.119 119.903 119.800 -0.027 0.000 2.451 109 Q HA 0.091 4.432 4.340 0.001 0.000 0.206 109 Q C 1.304 177.296 176.000 -0.013 0.000 0.947 109 Q CA 0.567 56.355 55.803 -0.025 0.000 0.937 109 Q CB 0.180 28.879 28.738 -0.066 0.000 1.025 109 Q HN 0.270 nan 8.270 nan 0.000 0.511 110 K N -0.076 120.311 120.400 -0.021 0.000 2.325 110 K HA 0.085 4.405 4.320 0.001 0.000 0.203 110 K C 0.436 177.035 176.600 -0.001 0.000 1.128 110 K CA 0.334 56.609 56.287 -0.020 0.000 0.931 110 K CB 0.173 32.646 32.500 -0.046 0.000 1.125 110 K HN -0.018 nan 8.250 nan 0.000 0.487 111 D N 2.699 123.103 120.400 0.006 0.000 2.232 111 D HA 0.128 4.769 4.640 0.001 0.000 0.242 111 D C -1.741 174.638 176.300 0.131 0.000 1.093 111 D CA -2.158 51.880 54.000 0.065 0.000 0.845 111 D CB 2.170 43.013 40.800 0.073 0.000 1.124 111 D HN -0.143 nan 8.370 nan 0.000 0.467 112 P HA -0.066 nan 4.420 nan 0.000 0.217 112 P C 0.647 178.025 177.300 0.129 0.000 1.154 112 P CA 0.872 64.034 63.100 0.102 0.000 0.841 112 P CB 0.672 32.414 31.700 0.069 0.000 0.788 113 E N -1.280 119.000 120.200 0.134 0.000 2.347 113 E HA -0.043 4.307 4.350 0.001 0.000 0.196 113 E C 1.626 178.332 176.600 0.177 0.000 1.008 113 E CA 0.514 56.992 56.400 0.130 0.000 0.852 113 E CB -0.890 28.874 29.700 0.107 0.000 0.783 113 E HN 0.267 nan 8.360 nan 0.000 0.505 114 F N 0.382 120.381 119.950 0.081 0.000 2.270 114 F HA 0.156 4.684 4.527 0.001 0.000 0.295 114 F C 1.985 177.880 175.800 0.159 0.000 1.087 114 F CA 0.857 58.923 58.000 0.110 0.000 1.365 114 F CB -0.149 38.901 39.000 0.083 0.000 1.056 114 F HN 0.001 nan 8.300 nan 0.000 0.506 115 A N 0.093 123.126 122.820 0.355 0.000 2.186 115 A HA 0.034 4.355 4.320 0.001 0.000 0.219 115 A C 2.090 179.799 177.584 0.209 0.000 1.159 115 A CA 1.550 53.762 52.037 0.290 0.000 0.680 115 A CB -1.225 17.897 19.000 0.204 0.000 0.787 115 A HN 0.485 nan 8.150 nan 0.000 0.467 116 A N -1.596 121.303 122.820 0.132 0.000 2.108 116 A HA 0.333 4.653 4.320 0.001 0.000 0.206 116 A C 2.000 179.598 177.584 0.024 0.000 1.212 116 A CA 0.922 53.028 52.037 0.114 0.000 0.843 116 A CB -0.387 18.667 19.000 0.089 0.000 0.902 116 A HN 0.676 nan 8.150 nan 0.000 0.477 117 V N -1.026 118.854 119.914 -0.055 0.000 2.535 117 V HA -0.117 4.004 4.120 0.001 0.000 0.246 117 V C 2.065 178.066 176.094 -0.154 0.000 1.045 117 V CA 2.214 64.445 62.300 -0.115 0.000 1.058 117 V CB -0.547 31.190 31.823 -0.143 0.000 0.689 117 V HN 0.662 nan 8.190 nan 0.000 0.461 118 Y N 0.781 120.829 120.300 -0.420 0.000 2.184 118 Y HA -0.189 4.361 4.550 0.001 0.000 0.290 118 Y C 2.526 178.337 175.900 -0.149 0.000 1.129 118 Y CA 2.325 60.221 58.100 -0.341 0.000 1.144 118 Y CB -0.792 37.419 38.460 -0.415 0.000 0.995 118 Y HN 0.572 nan 8.280 nan 0.000 0.513 119 H N 0.434 119.331 119.070 -0.288 0.000 2.489 119 H HA -0.090 4.466 4.556 0.001 0.000 0.295 119 H C 1.706 176.868 175.328 -0.276 0.000 1.082 119 H CA 1.940 57.779 56.048 -0.347 0.000 1.295 119 H CB 0.019 29.712 29.762 -0.115 0.000 1.380 119 H HN 0.390 nan 8.280 nan 0.000 0.548 120 E N 0.291 120.307 120.200 -0.307 0.000 2.042 120 E HA -0.073 4.278 4.350 0.001 0.000 0.189 120 E C 2.215 178.729 176.600 -0.144 0.000 0.974 120 E CA 0.575 56.818 56.400 -0.260 0.000 0.806 120 E CB -0.020 29.597 29.700 -0.138 0.000 0.769 120 E HN 0.519 nan 8.360 nan 0.000 0.451 121 E N 0.700 120.867 120.200 -0.056 0.000 2.097 121 E HA -0.219 4.132 4.350 0.001 0.000 0.196 121 E C 2.034 178.757 176.600 0.206 0.000 1.000 121 E CA 1.087 57.575 56.400 0.147 0.000 0.804 121 E CB -0.359 29.504 29.700 0.271 0.000 0.740 121 E HN 0.158 nan 8.360 nan 0.000 0.454 122 M N 0.732 120.273 119.600 -0.099 0.000 2.117 122 M HA -0.065 4.416 4.480 0.001 0.000 0.262 122 M C 2.090 178.386 176.300 -0.007 0.000 1.065 122 M CA 1.887 57.063 55.300 -0.206 0.000 1.114 122 M CB -0.389 31.727 32.600 -0.807 0.000 1.361 122 M HN 0.049 nan 8.290 nan 0.000 0.408 123 A N -0.113 122.625 122.820 -0.137 0.000 1.940 123 A HA -0.210 4.110 4.320 0.001 0.000 0.219 123 A C 2.166 179.743 177.584 -0.012 0.000 1.176 123 A CA 2.050 54.020 52.037 -0.111 0.000 0.631 123 A CB -0.666 18.173 19.000 -0.268 0.000 0.814 123 A HN 0.630 nan 8.150 nan 0.000 0.446 124 K N -1.710 118.706 120.400 0.028 0.000 2.044 124 K HA -0.004 4.316 4.320 0.001 0.000 0.204 124 K C 1.809 178.435 176.600 0.043 0.000 1.049 124 K CA 1.241 57.548 56.287 0.033 0.000 0.945 124 K CB -0.361 32.174 32.500 0.058 0.000 0.724 124 K HN 0.476 nan 8.250 nan 0.000 0.440 125 F N 3.135 123.083 119.950 -0.003 0.000 2.087 125 F HA -0.308 4.219 4.527 0.001 0.000 0.299 125 F C 1.500 177.306 175.800 0.010 0.000 1.100 125 F CA 1.849 59.834 58.000 -0.024 0.000 1.226 125 F CB -0.207 38.875 39.000 0.136 0.000 0.983 125 F HN 0.027 nan 8.300 nan 0.000 0.479 126 D N 0.029 120.528 120.400 0.166 0.000 2.182 126 D HA -0.196 4.445 4.640 0.001 0.000 0.201 126 D C 1.793 178.018 176.300 -0.125 0.000 0.986 126 D CA 1.716 55.738 54.000 0.038 0.000 0.847 126 D CB -0.517 40.388 40.800 0.175 0.000 0.942 126 D HN 0.534 nan 8.370 nan 0.000 0.467 127 D N -0.450 119.887 120.400 -0.105 0.000 2.162 127 D HA -0.039 4.602 4.640 0.001 0.000 0.203 127 D C 2.049 178.246 176.300 -0.172 0.000 0.967 127 D CA 0.510 54.437 54.000 -0.121 0.000 0.840 127 D CB 0.248 41.046 40.800 -0.003 0.000 0.972 127 D HN -0.058 nan 8.370 nan 0.000 0.482 128 R N -0.309 120.047 120.500 -0.240 0.000 2.075 128 R HA -0.065 4.275 4.340 0.001 0.000 0.232 128 R C 2.084 178.266 176.300 -0.197 0.000 1.126 128 R CA 0.990 56.888 56.100 -0.336 0.000 0.963 128 R CB -0.254 29.583 30.300 -0.771 0.000 0.858 128 R HN 0.088 nan 8.270 nan 0.000 0.435 129 V N 1.045 120.819 119.914 -0.232 0.000 2.407 129 V HA -0.236 3.885 4.120 0.001 0.000 0.248 129 V C 2.247 178.246 176.094 -0.159 0.000 1.055 129 V CA 1.595 63.797 62.300 -0.164 0.000 1.049 129 V CB -0.298 31.301 31.823 -0.373 0.000 0.662 129 V HN 0.365 nan 8.190 nan 0.000 0.455 130 L N -0.991 120.068 121.223 -0.272 0.000 2.093 130 L HA -0.167 4.173 4.340 0.001 0.000 0.208 130 L C 2.288 178.920 176.870 -0.398 0.000 1.085 130 L CA 1.827 56.433 54.840 -0.390 0.000 0.755 130 L CB -0.416 41.265 42.059 -0.630 0.000 0.904 130 L HN 0.488 nan 8.230 nan 0.000 0.435 131 H N -3.147 115.889 119.070 -0.058 0.000 2.681 131 H HA 0.079 4.635 4.556 0.001 0.000 0.268 131 H C 0.199 175.507 175.328 -0.033 0.000 0.967 131 H CA -0.235 55.785 56.048 -0.047 0.000 1.233 131 H CB 0.617 30.343 29.762 -0.061 0.000 1.445 131 H HN 0.016 nan 8.280 nan 0.000 0.494 132 D N 0.803 121.237 120.400 0.058 0.000 2.467 132 D HA 0.013 4.653 4.640 0.001 0.000 0.220 132 D C 0.079 176.434 176.300 0.093 0.000 1.103 132 D CA -0.238 53.799 54.000 0.062 0.000 0.886 132 D CB 0.667 41.477 40.800 0.017 0.000 1.025 132 D HN 0.081 nan 8.370 nan 0.000 0.514 133 D N 2.505 122.945 120.400 0.068 0.000 2.149 133 D HA -0.189 4.451 4.640 0.001 0.000 0.194 133 D C 1.766 178.099 176.300 0.054 0.000 1.001 133 D CA 1.635 55.668 54.000 0.054 0.000 0.849 133 D CB 0.142 40.968 40.800 0.042 0.000 0.939 133 D HN 0.532 nan 8.370 nan 0.000 0.449 134 A N -0.809 122.055 122.820 0.074 0.000 2.016 134 A HA -0.046 4.274 4.320 0.001 0.000 0.217 134 A C 1.920 179.554 177.584 0.082 0.000 1.162 134 A CA 0.491 52.566 52.037 0.063 0.000 0.662 134 A CB -0.608 18.439 19.000 0.078 0.000 0.812 134 A HN 0.211 nan 8.150 nan 0.000 0.450 135 F N 0.766 120.701 119.950 -0.025 0.000 2.074 135 F HA 0.063 4.591 4.527 0.001 0.000 0.293 135 F C 2.618 178.393 175.800 -0.042 0.000 1.116 135 F CA 0.953 58.943 58.000 -0.017 0.000 1.212 135 F CB -0.630 38.316 39.000 -0.089 0.000 0.998 135 F HN 0.241 nan 8.300 nan 0.000 0.471 136 A N 0.502 123.345 122.820 0.038 0.000 1.903 136 A HA -0.238 4.083 4.320 0.001 0.000 0.219 136 A C 2.396 179.936 177.584 -0.074 0.000 1.191 136 A CA 2.352 54.365 52.037 -0.041 0.000 0.638 136 A CB -1.686 17.316 19.000 0.003 0.000 0.823 136 A HN 0.507 nan 8.150 nan 0.000 0.451 137 A N -1.124 121.659 122.820 -0.061 0.000 1.978 137 A HA -0.195 4.126 4.320 0.001 0.000 0.220 137 A C 2.158 179.647 177.584 -0.158 0.000 1.170 137 A CA 2.121 54.113 52.037 -0.076 0.000 0.636 137 A CB -0.333 18.636 19.000 -0.050 0.000 0.810 137 A HN 0.570 nan 8.150 nan 0.000 0.448 138 K N -2.793 117.428 120.400 -0.298 0.000 2.244 138 K HA 0.071 4.391 4.320 0.001 0.000 0.200 138 K C 1.131 177.302 176.600 -0.715 0.000 1.052 138 K CA 0.698 56.660 56.287 -0.543 0.000 0.980 138 K CB 0.141 32.188 32.500 -0.755 0.000 0.838 138 K HN 0.531 nan 8.250 nan 0.000 0.481 139 Y N -1.400 118.691 120.300 -0.350 0.000 2.483 139 Y HA 0.256 4.807 4.550 0.001 0.000 0.258 139 Y C 1.933 177.828 175.900 -0.008 0.000 1.083 139 Y CA 0.276 58.242 58.100 -0.223 0.000 1.283 139 Y CB 0.386 38.548 38.460 -0.496 0.000 1.178 139 Y HN 0.073 nan 8.280 nan 0.000 0.515 140 G N -0.784 108.034 108.800 0.030 0.000 2.712 140 G HA2 -0.114 3.847 3.960 0.001 0.000 0.212 140 G HA3 -0.114 3.847 3.960 0.001 0.000 0.212 140 G C -0.226 174.773 174.900 0.166 0.000 1.142 140 G CA 0.173 45.350 45.100 0.127 0.000 0.789 140 G HN 0.125 nan 8.290 nan 0.000 0.535 141 D N 0.232 120.689 120.400 0.094 0.000 2.347 141 D HA 0.297 4.938 4.640 0.001 0.000 0.235 141 D C 1.541 177.899 176.300 0.097 0.000 1.149 141 D CA -0.360 53.688 54.000 0.081 0.000 0.850 141 D CB 1.027 41.830 40.800 0.004 0.000 1.061 141 D HN -0.008 nan 8.370 nan 0.000 0.487 142 L N 3.037 124.332 121.223 0.120 0.000 2.313 142 L HA 0.178 4.519 4.340 0.001 0.000 0.214 142 L C 2.000 178.866 176.870 -0.006 0.000 1.119 142 L CA 0.552 55.456 54.840 0.105 0.000 0.809 142 L CB -0.553 41.579 42.059 0.122 0.000 0.933 142 L HN 0.751 nan 8.230 nan 0.000 0.449 143 G N 0.833 109.598 108.800 -0.058 0.000 4.951 143 G HA2 -0.325 3.635 3.960 0.001 0.000 0.295 143 G HA3 -0.325 3.635 3.960 0.001 0.000 0.295 143 G C 0.194 174.994 174.900 -0.168 0.000 1.540 143 G CA -0.014 45.023 45.100 -0.104 0.000 1.044 143 G HN 0.131 nan 8.290 nan 0.000 0.731 144 L N 2.234 123.343 121.223 -0.190 0.000 2.353 144 L HA 0.620 4.961 4.340 0.001 0.000 0.269 144 L C 0.540 177.201 176.870 -0.347 0.000 1.085 144 L CA -0.717 53.966 54.840 -0.262 0.000 0.938 144 L CB 1.023 42.928 42.059 -0.257 0.000 1.312 144 L HN 0.667 nan 8.230 nan 0.000 0.429 145 V N -2.162 117.486 119.914 -0.444 0.000 3.158 145 V HA 0.402 4.523 4.120 0.001 0.000 0.311 145 V C 0.871 176.521 176.094 -0.739 0.000 1.181 145 V CA -0.789 61.126 62.300 -0.643 0.000 1.054 145 V CB 1.205 32.599 31.823 -0.716 0.000 1.085 145 V HN 0.382 nan 8.190 nan 0.000 0.446 146 Y N 1.795 121.606 120.300 -0.816 0.000 2.173 146 Y HA -0.128 4.423 4.550 0.001 0.000 0.282 146 Y C 2.608 177.835 175.900 -1.123 0.000 1.192 146 Y CA 2.693 60.064 58.100 -1.215 0.000 1.176 146 Y CB -1.126 36.013 38.460 -2.203 0.000 0.969 146 Y HN 0.865 nan 8.280 nan 0.000 0.519 147 G N -0.826 107.489 108.800 -0.808 0.000 2.440 147 G HA2 -0.314 3.646 3.960 0.001 0.000 0.218 147 G HA3 -0.314 3.646 3.960 0.001 0.000 0.218 147 G C 1.874 176.619 174.900 -0.259 0.000 1.154 147 G CA 1.595 46.397 45.100 -0.496 0.000 0.767 147 G HN 0.515 nan 8.290 nan 0.000 0.552 148 S N -0.383 115.150 115.700 -0.279 0.000 2.425 148 S HA 0.013 4.484 4.470 0.001 0.000 0.225 148 S C 2.183 176.768 174.600 -0.025 0.000 1.024 148 S CA 1.137 59.254 58.200 -0.139 0.000 0.951 148 S CB -0.197 62.914 63.200 -0.149 0.000 0.796 148 S HN 0.461 nan 8.310 nan 0.000 0.498 149 Q N -0.255 119.524 119.800 -0.035 0.000 2.119 149 Q HA -0.009 4.331 4.340 0.001 0.000 0.201 149 Q C 1.635 177.941 176.000 0.510 0.000 0.972 149 Q CA 1.656 57.577 55.803 0.197 0.000 0.847 149 Q CB -0.179 28.643 28.738 0.140 0.000 0.903 149 Q HN 0.666 nan 8.270 nan 0.000 0.433 150 W N 0.387 121.775 121.300 0.146 0.000 2.443 150 W HA 0.027 4.687 4.660 0.001 0.000 0.296 150 W C 1.518 178.105 176.519 0.115 0.000 1.202 150 W CA 0.668 58.117 57.345 0.174 0.000 1.312 150 W CB -0.019 29.549 29.460 0.179 0.000 1.120 150 W HN 0.033 nan 8.180 nan 0.000 0.536 151 R N -0.773 119.904 120.500 0.294 0.000 2.472 151 R HA 0.453 4.794 4.340 0.001 0.000 0.279 151 R C 0.294 176.614 176.300 0.032 0.000 0.953 151 R CA 0.507 56.677 56.100 0.117 0.000 1.088 151 R CB 0.590 30.917 30.300 0.045 0.000 1.197 151 R HN -0.062 nan 8.270 nan 0.000 0.536 152 A N 0.465 123.317 122.820 0.053 0.000 3.214 152 A HA 0.054 4.374 4.320 0.001 0.000 0.203 152 A C -1.058 176.488 177.584 -0.063 0.000 0.960 152 A CA -0.619 51.383 52.037 -0.059 0.000 1.113 152 A CB -0.097 18.832 19.000 -0.118 0.000 1.280 152 A HN 0.374 nan 8.150 nan 0.000 0.573 153 W N 2.222 123.455 121.300 -0.112 0.000 2.505 153 W HA 0.166 4.827 4.660 0.001 0.000 0.332 153 W C -0.639 175.798 176.519 -0.136 0.000 1.434 153 W CA 0.941 58.246 57.345 -0.066 0.000 1.320 153 W CB -0.043 29.407 29.460 -0.017 0.000 1.363 153 W HN 0.559 nan 8.180 nan 0.000 0.565 154 H N 3.302 122.290 119.070 -0.136 0.000 2.767 154 H HA 0.098 4.655 4.556 0.001 0.000 0.316 154 H C 0.877 176.235 175.328 0.051 0.000 1.059 154 H CA 0.867 56.883 56.048 -0.054 0.000 1.461 154 H CB 0.970 30.650 29.762 -0.137 0.000 1.475 154 H HN 0.219 nan 8.280 nan 0.000 0.531 155 T N -0.634 114.034 114.554 0.191 0.000 2.881 155 T HA 0.141 4.492 4.350 0.001 0.000 0.278 155 T C 1.483 176.260 174.700 0.128 0.000 0.982 155 T CA -0.351 61.864 62.100 0.192 0.000 0.989 155 T CB 1.245 70.196 68.868 0.138 0.000 1.058 155 T HN 0.585 nan 8.240 nan 0.000 0.529 156 S N -0.516 115.248 115.700 0.107 0.000 2.481 156 S HA 0.032 4.502 4.470 0.001 0.000 0.231 156 S C 1.475 176.106 174.600 0.053 0.000 0.996 156 S CA 0.051 58.291 58.200 0.068 0.000 0.942 156 S CB -0.327 62.910 63.200 0.062 0.000 0.768 156 S HN 0.574 nan 8.310 nan 0.000 0.520 157 K N 1.058 121.492 120.400 0.057 0.000 2.469 157 K HA 0.228 4.548 4.320 0.001 0.000 0.201 157 K C 1.382 178.009 176.600 0.045 0.000 1.028 157 K CA 0.401 56.713 56.287 0.042 0.000 1.170 157 K CB -0.440 32.082 32.500 0.037 0.000 0.874 157 K HN 0.587 nan 8.250 nan 0.000 0.507 158 G N 1.119 109.956 108.800 0.062 0.000 2.267 158 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 158 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 158 G C 0.417 175.374 174.900 0.095 0.000 0.998 158 G CA 0.624 45.769 45.100 0.075 0.000 0.620 158 G HN 0.467 nan 8.290 nan 0.000 0.529 159 D N 0.064 120.501 120.400 0.061 0.000 2.356 159 D HA 0.603 5.243 4.640 0.001 0.000 0.258 159 D C 0.321 176.602 176.300 -0.032 0.000 1.279 159 D CA 0.838 54.853 54.000 0.024 0.000 1.016 159 D CB 0.606 41.414 40.800 0.013 0.000 1.107 159 D HN 0.064 nan 8.370 nan 0.000 0.544 160 T N 0.340 114.839 114.554 -0.091 0.000 2.928 160 T HA 0.483 4.834 4.350 0.001 0.000 0.296 160 T C -0.507 174.151 174.700 -0.071 0.000 1.000 160 T CA -0.490 61.493 62.100 -0.195 0.000 0.989 160 T CB 0.490 69.163 68.868 -0.324 0.000 1.005 160 T HN 0.149 nan 8.240 nan 0.000 0.442 161 I N 2.836 123.408 120.570 0.004 0.000 2.359 161 I HA 0.327 4.498 4.170 0.001 0.000 0.294 161 I C -0.086 176.054 176.117 0.037 0.000 0.987 161 I CA -0.643 60.674 61.300 0.028 0.000 1.225 161 I CB 1.472 39.498 38.000 0.043 0.000 1.366 161 I HN 0.486 nan 8.210 nan 0.000 0.466 162 D N 5.891 126.291 120.400 0.000 0.000 2.557 162 D HA 0.142 4.782 4.640 0.001 0.000 0.236 162 D C 0.980 177.287 176.300 0.013 0.000 1.154 162 D CA -0.128 53.873 54.000 0.002 0.000 0.985 162 D CB 0.632 41.402 40.800 -0.050 0.000 1.010 162 D HN 0.470 nan 8.370 nan 0.000 0.516 163 Q N 1.638 121.457 119.800 0.031 0.000 2.014 163 Q HA -0.188 4.152 4.340 0.001 0.000 0.207 163 Q C 1.918 177.924 176.000 0.010 0.000 0.993 163 Q CA 1.046 56.838 55.803 -0.018 0.000 0.850 163 Q CB 0.118 28.828 28.738 -0.047 0.000 0.916 163 Q HN 0.525 nan 8.270 nan 0.000 0.417 164 L N 0.171 121.435 121.223 0.069 0.000 2.012 164 L HA -0.173 4.167 4.340 0.001 0.000 0.210 164 L C 2.297 179.271 176.870 0.172 0.000 1.073 164 L CA 1.690 56.607 54.840 0.129 0.000 0.748 164 L CB -0.888 41.314 42.059 0.238 0.000 0.891 164 L HN 0.397 nan 8.230 nan 0.000 0.431 165 G N -0.882 108.008 108.800 0.149 0.000 2.418 165 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 165 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 165 G C 1.106 176.052 174.900 0.076 0.000 1.158 165 G CA 0.830 46.021 45.100 0.152 0.000 0.771 165 G HN 0.355 nan 8.290 nan 0.000 0.545 166 D N 0.240 120.656 120.400 0.027 0.000 2.097 166 D HA -0.080 4.561 4.640 0.001 0.000 0.197 166 D C 2.808 179.101 176.300 -0.011 0.000 0.984 166 D CA 0.746 54.746 54.000 0.001 0.000 0.826 166 D CB -0.499 40.290 40.800 -0.018 0.000 0.973 166 D HN 0.195 nan 8.370 nan 0.000 0.460 167 V N 1.213 121.117 119.914 -0.017 0.000 2.407 167 V HA -0.204 3.917 4.120 0.001 0.000 0.248 167 V C 2.470 178.496 176.094 -0.112 0.000 1.055 167 V CA 1.055 63.328 62.300 -0.045 0.000 1.049 167 V CB -0.384 31.433 31.823 -0.009 0.000 0.662 167 V HN 0.198 nan 8.190 nan 0.000 0.455 168 I N -0.111 120.394 120.570 -0.109 0.000 2.394 168 I HA -0.193 3.978 4.170 0.001 0.000 0.251 168 I C 2.583 178.634 176.117 -0.110 0.000 1.136 168 I CA 1.285 62.488 61.300 -0.162 0.000 1.425 168 I CB -0.236 37.706 38.000 -0.098 0.000 1.079 168 I HN 0.302 nan 8.210 nan 0.000 0.425 169 E N 0.816 120.985 120.200 -0.053 0.000 2.106 169 E HA -0.236 4.114 4.350 0.001 0.000 0.192 169 E C 2.121 178.684 176.600 -0.062 0.000 0.984 169 E CA 1.248 57.619 56.400 -0.048 0.000 0.806 169 E CB -0.099 29.591 29.700 -0.018 0.000 0.750 169 E HN 0.373 nan 8.360 nan 0.000 0.458 170 Q N -0.358 119.417 119.800 -0.040 0.000 2.167 170 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 170 Q C 2.093 178.065 176.000 -0.047 0.000 0.970 170 Q CA 1.057 56.862 55.803 0.003 0.000 0.855 170 Q CB -0.028 28.728 28.738 0.030 0.000 0.911 170 Q HN 0.375 nan 8.270 nan 0.000 0.438 171 I N 0.388 120.886 120.570 -0.120 0.000 2.394 171 I HA -0.276 3.894 4.170 0.001 0.000 0.251 171 I C 1.979 177.991 176.117 -0.175 0.000 1.136 171 I CA 1.124 62.324 61.300 -0.167 0.000 1.425 171 I CB -0.065 37.782 38.000 -0.255 0.000 1.079 171 I HN 0.114 nan 8.210 nan 0.000 0.425 172 K N 0.131 120.434 120.400 -0.162 0.000 2.103 172 K HA -0.091 4.229 4.320 0.001 0.000 0.204 172 K C 1.950 178.436 176.600 -0.191 0.000 1.052 172 K CA 1.893 58.082 56.287 -0.163 0.000 0.945 172 K CB -0.183 32.236 32.500 -0.136 0.000 0.722 172 K HN 0.420 nan 8.250 nan 0.000 0.443 173 T N -2.378 112.035 114.554 -0.235 0.000 3.022 173 T HA 0.058 4.408 4.350 0.001 0.000 0.250 173 T C 0.484 174.793 174.700 -0.652 0.000 1.060 173 T CA -0.002 61.854 62.100 -0.406 0.000 1.013 173 T CB 0.189 68.795 68.868 -0.436 0.000 0.982 173 T HN 0.057 nan 8.240 nan 0.000 0.508 174 H N 0.835 119.850 119.070 -0.091 0.000 2.514 174 H HA 0.295 4.852 4.556 0.001 0.000 0.226 174 H C -2.460 172.783 175.328 -0.141 0.000 1.421 174 H CA -1.679 54.321 56.048 -0.080 0.000 1.394 174 H CB 1.399 31.133 29.762 -0.048 0.000 1.701 174 H HN 0.192 nan 8.280 nan 0.000 0.515 175 P HA -0.178 nan 4.420 nan 0.000 0.216 175 P C 0.734 177.769 177.300 -0.441 0.000 1.153 175 P CA 1.419 64.278 63.100 -0.402 0.000 0.858 175 P CB 0.045 31.335 31.700 -0.683 0.000 0.789 176 Y N -0.954 119.314 120.300 -0.054 0.000 2.496 176 Y HA 0.221 4.771 4.550 0.001 0.000 0.313 176 Y C 1.240 177.107 175.900 -0.054 0.000 1.184 176 Y CA -0.346 57.699 58.100 -0.091 0.000 1.275 176 Y CB -1.068 37.346 38.460 -0.077 0.000 1.103 176 Y HN -0.129 nan 8.280 nan 0.000 0.513 177 S N 0.805 116.538 115.700 0.055 0.000 2.564 177 S HA 0.209 4.679 4.470 0.001 0.000 0.278 177 S C 1.042 175.672 174.600 0.050 0.000 1.333 177 S CA -0.510 57.715 58.200 0.041 0.000 1.048 177 S CB 0.595 63.813 63.200 0.029 0.000 0.900 177 S HN 0.534 nan 8.310 nan 0.000 0.505 178 R N 1.922 122.450 120.500 0.047 0.000 2.552 178 R HA 0.140 4.480 4.340 0.001 0.000 0.314 178 R C 0.539 176.866 176.300 0.044 0.000 1.041 178 R CA 0.321 56.463 56.100 0.070 0.000 1.076 178 R CB 0.183 30.523 30.300 0.067 0.000 1.290 178 R HN 0.777 nan 8.270 nan 0.000 0.563 179 T N -3.017 111.553 114.554 0.027 0.000 3.288 179 T HA 0.262 4.612 4.350 0.001 0.000 0.293 179 T C 0.394 175.102 174.700 0.012 0.000 1.008 179 T CA -0.387 61.715 62.100 0.003 0.000 0.929 179 T CB 0.045 68.898 68.868 -0.025 0.000 1.152 179 T HN 0.028 nan 8.240 nan 0.000 0.517 180 L N 2.360 123.619 121.223 0.060 0.000 2.376 180 L HA 0.471 4.812 4.340 0.001 0.000 0.250 180 L C -0.298 176.645 176.870 0.122 0.000 1.335 180 L CA -0.059 54.847 54.840 0.111 0.000 1.214 180 L CB -0.618 41.550 42.059 0.181 0.000 1.395 180 L HN 0.339 nan 8.230 nan 0.000 0.424 181 I N 0.839 121.407 120.570 -0.003 0.000 2.569 181 I HA 0.444 4.614 4.170 0.001 0.000 0.296 181 I C -0.481 175.496 176.117 -0.234 0.000 1.028 181 I CA -0.841 60.386 61.300 -0.121 0.000 1.082 181 I CB 2.752 40.686 38.000 -0.111 0.000 1.264 181 I HN -0.096 nan 8.210 nan 0.000 0.429 182 V N 4.263 123.884 119.914 -0.490 0.000 2.444 182 V HA 0.348 4.469 4.120 0.001 0.000 0.294 182 V C -0.182 175.656 176.094 -0.427 0.000 1.022 182 V CA -0.392 61.567 62.300 -0.567 0.000 0.850 182 V CB 1.782 32.999 31.823 -1.009 0.000 0.992 182 V HN 0.780 nan 8.190 nan 0.000 0.426 183 S N 3.328 118.927 115.700 -0.169 0.000 2.549 183 S HA 0.775 5.246 4.470 0.001 0.000 0.297 183 S C 0.652 175.483 174.600 0.386 0.000 1.115 183 S CA 0.276 58.516 58.200 0.067 0.000 1.059 183 S CB 1.887 65.091 63.200 0.006 0.000 1.046 183 S HN 0.979 nan 8.310 nan 0.000 0.506 184 A N 3.656 126.810 122.820 0.557 0.000 2.469 184 A HA 0.290 4.610 4.320 0.001 0.000 0.245 184 A C -0.001 177.908 177.584 0.541 0.000 1.221 184 A CA -0.486 51.934 52.037 0.638 0.000 0.946 184 A CB 0.134 19.561 19.000 0.711 0.000 1.049 184 A HN 0.815 nan 8.150 nan 0.000 0.529 185 W N 2.101 123.628 121.300 0.378 0.000 2.311 185 W HA 0.388 5.049 4.660 0.001 0.000 0.317 185 W C -1.079 175.650 176.519 0.350 0.000 1.065 185 W CA -0.588 56.919 57.345 0.270 0.000 1.364 185 W CB 0.630 30.210 29.460 0.199 0.000 1.233 185 W HN 0.192 nan 8.180 nan 0.000 0.409 186 N N 7.148 125.780 118.700 -0.115 0.000 2.469 186 N HA 0.241 4.981 4.740 0.001 0.000 0.253 186 N C -1.874 173.492 175.510 -0.240 0.000 0.970 186 N CA -2.039 50.961 53.050 -0.084 0.000 0.940 186 N CB 1.929 40.119 38.487 -0.495 0.000 1.128 186 N HN 0.099 nan 8.380 nan 0.000 0.503 187 P HA -0.148 nan 4.420 nan 0.000 0.220 187 P C 0.647 177.906 177.300 -0.068 0.000 1.144 187 P CA 1.248 64.337 63.100 -0.018 0.000 0.800 187 P CB 0.328 32.106 31.700 0.130 0.000 0.772 188 E N -1.352 118.798 120.200 -0.083 0.000 2.299 188 E HA -0.089 4.262 4.350 0.001 0.000 0.193 188 E C 0.962 177.475 176.600 -0.144 0.000 0.998 188 E CA 0.681 57.027 56.400 -0.090 0.000 0.851 188 E CB -0.504 29.159 29.700 -0.062 0.000 0.795 188 E HN 0.188 nan 8.360 nan 0.000 0.492 189 D N 1.199 121.465 120.400 -0.222 0.000 2.259 189 D HA -0.029 4.612 4.640 0.001 0.000 0.216 189 D C 2.230 178.378 176.300 -0.254 0.000 0.961 189 D CA 0.604 54.460 54.000 -0.241 0.000 0.878 189 D CB -0.151 40.466 40.800 -0.304 0.000 1.009 189 D HN 0.032 nan 8.370 nan 0.000 0.490 190 V N 2.804 122.498 119.914 -0.367 0.000 2.363 190 V HA -0.192 3.929 4.120 0.001 0.000 0.254 190 V C -0.629 175.332 176.094 -0.223 0.000 1.074 190 V CA 1.891 63.934 62.300 -0.428 0.000 1.069 190 V CB -1.540 29.782 31.823 -0.836 0.000 0.659 190 V HN 0.245 nan 8.190 nan 0.000 0.455 191 P HA -0.045 nan 4.420 nan 0.000 0.242 191 P C 1.281 178.554 177.300 -0.046 0.000 1.197 191 P CA 1.670 64.735 63.100 -0.059 0.000 0.765 191 P CB -0.038 31.644 31.700 -0.030 0.000 0.936 192 T N -5.164 109.348 114.554 -0.070 0.000 2.999 192 T HA 0.202 4.552 4.350 0.001 0.000 0.247 192 T C 1.086 175.763 174.700 -0.037 0.000 1.012 192 T CA -0.120 61.953 62.100 -0.045 0.000 1.048 192 T CB -0.664 68.172 68.868 -0.053 0.000 1.020 192 T HN -0.138 nan 8.240 nan 0.000 0.478 193 M N 1.617 121.172 119.600 -0.075 0.000 2.216 193 M HA 0.199 4.679 4.480 0.001 0.000 0.328 193 M C 1.767 178.065 176.300 -0.003 0.000 1.062 193 M CA 0.283 55.542 55.300 -0.069 0.000 1.012 193 M CB 0.387 32.900 32.600 -0.144 0.000 1.622 193 M HN 0.428 nan 8.290 nan 0.000 0.448 194 A N 3.212 126.055 122.820 0.037 0.000 1.843 194 A HA 0.062 4.383 4.320 0.001 0.000 0.213 194 A C 0.725 178.375 177.584 0.110 0.000 1.202 194 A CA 1.034 53.157 52.037 0.144 0.000 0.607 194 A CB 0.043 19.220 19.000 0.295 0.000 0.847 194 A HN 0.633 nan 8.150 nan 0.000 0.445 195 L N 1.649 122.848 121.223 -0.041 0.000 2.384 195 L HA 0.440 4.780 4.340 0.001 0.000 0.261 195 L C -2.678 174.142 176.870 -0.084 0.000 1.024 195 L CA -2.551 52.246 54.840 -0.072 0.000 0.899 195 L CB 1.373 43.262 42.059 -0.283 0.000 1.243 195 L HN 0.019 nan 8.230 nan 0.000 0.449 196 P HA 0.184 nan 4.420 nan 0.000 0.268 196 P C -2.621 174.730 177.300 0.084 0.000 1.204 196 P CA -1.014 62.036 63.100 -0.084 0.000 0.768 196 P CB -0.314 31.348 31.700 -0.064 0.000 0.842 197 P HA -0.056 nan 4.420 nan 0.000 0.263 197 P C 0.536 178.074 177.300 0.395 0.000 1.175 197 P CA 0.157 63.397 63.100 0.232 0.000 0.761 197 P CB 0.410 32.246 31.700 0.227 0.000 0.794 198 C N 1.624 121.082 119.300 0.263 0.000 2.492 198 C HA -0.017 4.443 4.460 0.001 0.000 0.279 198 C C 1.308 176.370 174.990 0.121 0.000 1.335 198 C CA 0.530 59.621 59.018 0.122 0.000 1.734 198 C CB -1.653 26.044 27.740 -0.072 0.000 2.027 198 C HN 0.640 nan 8.230 nan 0.000 0.496 199 H N 0.317 119.670 119.070 0.472 0.000 2.820 199 H HA 0.134 4.690 4.556 0.001 0.000 0.248 199 H C 1.324 176.946 175.328 0.489 0.000 1.714 199 H CA -0.240 56.013 56.048 0.341 0.000 1.334 199 H CB 0.293 30.173 29.762 0.197 0.000 1.693 199 H HN 0.116 nan 8.280 nan 0.000 0.548 200 T N 1.826 116.678 114.554 0.497 0.000 2.624 200 T HA -0.144 4.206 4.350 0.001 0.000 0.268 200 T C 0.359 175.317 174.700 0.429 0.000 1.041 200 T CA 1.593 63.976 62.100 0.472 0.000 1.159 200 T CB -0.064 68.980 68.868 0.294 0.000 0.863 200 T HN 0.402 nan 8.240 nan 0.000 0.434 201 L N -1.675 119.759 121.223 0.350 0.000 2.775 201 L HA 0.644 4.984 4.340 0.001 0.000 0.263 201 L C -1.645 175.358 176.870 0.222 0.000 1.017 201 L CA -1.994 52.985 54.840 0.232 0.000 0.891 201 L CB 1.032 43.142 42.059 0.083 0.000 1.482 201 L HN 0.231 nan 8.230 nan 0.000 0.410 202 Y N -1.248 119.038 120.300 -0.023 0.000 2.553 202 Y HA 0.872 5.422 4.550 0.001 0.000 0.347 202 Y C -0.820 174.962 175.900 -0.197 0.000 1.019 202 Y CA -0.946 57.069 58.100 -0.142 0.000 1.032 202 Y CB 1.696 40.028 38.460 -0.214 0.000 1.284 202 Y HN 0.958 nan 8.280 nan 0.000 0.466 203 Q N 1.981 121.723 119.800 -0.097 0.000 2.323 203 Q HA 0.546 4.886 4.340 0.001 0.000 0.271 203 Q C -2.106 173.829 176.000 -0.109 0.000 1.048 203 Q CA -0.721 55.022 55.803 -0.100 0.000 0.792 203 Q CB 1.802 30.532 28.738 -0.014 0.000 1.280 203 Q HN 0.739 nan 8.270 nan 0.000 0.441 204 F N 2.151 122.170 119.950 0.115 0.000 2.403 204 F HA 0.509 5.036 4.527 0.001 0.000 0.326 204 F C -0.506 175.405 175.800 0.184 0.000 1.081 204 F CA -0.355 57.726 58.000 0.136 0.000 1.041 204 F CB 1.052 40.101 39.000 0.082 0.000 1.234 204 F HN 0.493 nan 8.300 nan 0.000 0.503 205 Y N 0.772 121.207 120.300 0.224 0.000 2.479 205 Y HA 0.673 5.223 4.550 0.001 0.000 0.338 205 Y C -1.972 173.988 175.900 0.100 0.000 1.055 205 Y CA -1.020 57.158 58.100 0.130 0.000 1.023 205 Y CB 1.608 40.126 38.460 0.096 0.000 1.287 205 Y HN 0.339 nan 8.280 nan 0.000 0.447 206 V N 5.677 125.402 119.914 -0.315 0.000 2.577 206 V HA 0.560 4.680 4.120 0.001 0.000 0.303 206 V C -1.151 174.731 176.094 -0.354 0.000 1.042 206 V CA -0.687 61.452 62.300 -0.268 0.000 0.872 206 V CB 1.732 33.359 31.823 -0.326 0.000 0.998 206 V HN 0.775 nan 8.190 nan 0.000 0.423 207 N N 2.247 120.898 118.700 -0.081 0.000 2.446 207 N HA 0.346 5.087 4.740 0.001 0.000 0.272 207 N C -0.844 174.751 175.510 0.142 0.000 1.127 207 N CA -0.300 52.835 53.050 0.141 0.000 0.896 207 N CB 1.895 40.447 38.487 0.109 0.000 1.658 207 N HN 0.648 nan 8.380 nan 0.000 0.483 208 D N 2.143 122.644 120.400 0.169 0.000 2.772 208 D HA -0.145 4.496 4.640 0.001 0.000 0.233 208 D C 0.614 176.958 176.300 0.075 0.000 1.143 208 D CA 1.721 55.786 54.000 0.110 0.000 0.700 208 D CB -1.406 39.449 40.800 0.092 0.000 1.076 208 D HN 1.104 nan 8.370 nan 0.000 0.430 209 G N -0.268 108.562 108.800 0.051 0.000 2.225 209 G HA2 -0.362 3.599 3.960 0.001 0.000 0.267 209 G HA3 -0.362 3.599 3.960 0.001 0.000 0.267 209 G C 0.125 175.032 174.900 0.013 0.000 1.024 209 G CA 0.936 46.041 45.100 0.008 0.000 0.784 209 G HN 0.499 nan 8.290 nan 0.000 0.507 210 K N -0.889 119.530 120.400 0.031 0.000 2.378 210 K HA 0.625 4.945 4.320 0.001 0.000 0.252 210 K C -0.752 175.888 176.600 0.067 0.000 0.931 210 K CA -1.080 55.239 56.287 0.052 0.000 0.794 210 K CB 2.240 34.788 32.500 0.079 0.000 1.181 210 K HN 0.086 nan 8.250 nan 0.000 0.425 211 L N 1.773 123.036 121.223 0.067 0.000 2.275 211 L HA 0.395 4.735 4.340 0.001 0.000 0.288 211 L C -0.802 176.168 176.870 0.167 0.000 1.046 211 L CA 0.421 55.328 54.840 0.111 0.000 0.805 211 L CB 1.500 43.607 42.059 0.080 0.000 1.193 211 L HN 0.522 nan 8.230 nan 0.000 0.426 212 S N 4.926 120.775 115.700 0.248 0.000 2.638 212 S HA 0.785 5.255 4.470 0.001 0.000 0.302 212 S C -1.200 173.540 174.600 0.234 0.000 1.096 212 S CA -0.626 57.706 58.200 0.219 0.000 0.953 212 S CB 1.844 65.160 63.200 0.193 0.000 1.107 212 S HN 0.688 nan 8.310 nan 0.000 0.503 213 L N 1.839 123.158 121.223 0.160 0.000 2.445 213 L HA 0.580 4.920 4.340 0.001 0.000 0.262 213 L C -1.373 175.525 176.870 0.046 0.000 0.974 213 L CA -0.364 54.518 54.840 0.070 0.000 0.822 213 L CB 2.028 44.108 42.059 0.035 0.000 1.339 213 L HN 0.723 nan 8.230 nan 0.000 0.409 214 Q N 4.288 124.068 119.800 -0.035 0.000 2.353 214 Q HA 0.549 4.890 4.340 0.001 0.000 0.268 214 Q C -2.102 173.856 176.000 -0.070 0.000 1.045 214 Q CA -0.678 55.066 55.803 -0.099 0.000 0.811 214 Q CB 2.359 31.038 28.738 -0.098 0.000 1.305 214 Q HN 0.726 nan 8.270 nan 0.000 0.447 215 L N 4.669 125.800 121.223 -0.153 0.000 2.341 215 L HA 0.462 4.803 4.340 0.001 0.000 0.278 215 L C -1.763 175.030 176.870 -0.128 0.000 1.005 215 L CA -0.851 53.896 54.840 -0.155 0.000 0.818 215 L CB 1.433 43.264 42.059 -0.380 0.000 1.259 215 L HN 0.852 nan 8.230 nan 0.000 0.418 216 Y N 4.509 124.756 120.300 -0.088 0.000 2.434 216 Y HA 0.273 4.823 4.550 0.001 0.000 0.341 216 Y C -0.077 175.829 175.900 0.010 0.000 0.965 216 Y CA -0.220 57.845 58.100 -0.059 0.000 1.205 216 Y CB 0.893 39.327 38.460 -0.043 0.000 1.121 216 Y HN 0.582 nan 8.280 nan 0.000 0.507 217 Q N 6.318 125.937 119.800 -0.303 0.000 2.340 217 Q HA 0.243 4.583 4.340 0.001 0.000 0.259 217 Q C 0.955 176.901 176.000 -0.091 0.000 0.964 217 Q CA -0.629 55.161 55.803 -0.021 0.000 0.900 217 Q CB 0.834 29.643 28.738 0.119 0.000 1.228 217 Q HN 0.952 nan 8.270 nan 0.000 0.449 218 R N 1.473 122.049 120.500 0.126 0.000 2.148 218 R HA 0.065 4.405 4.340 0.001 0.000 0.223 218 R C 0.335 176.774 176.300 0.232 0.000 1.088 218 R CA 0.757 56.980 56.100 0.205 0.000 0.985 218 R CB 0.265 30.700 30.300 0.224 0.000 0.880 218 R HN 0.310 nan 8.270 nan 0.000 0.451 219 S N -0.649 115.200 115.700 0.250 0.000 2.536 219 S HA 0.703 5.174 4.470 0.001 0.000 0.271 219 S C -1.781 173.009 174.600 0.317 0.000 1.134 219 S CA -0.291 58.097 58.200 0.314 0.000 0.897 219 S CB 2.067 65.448 63.200 0.301 0.000 1.094 219 S HN 0.443 nan 8.310 nan 0.000 0.473 220 A N 2.779 125.760 122.820 0.268 0.000 2.517 220 A HA 0.597 4.917 4.320 0.001 0.000 0.297 220 A C -1.592 175.762 177.584 -0.384 0.000 1.050 220 A CA -0.595 51.512 52.037 0.116 0.000 0.694 220 A CB 1.637 20.834 19.000 0.328 0.000 1.277 220 A HN 0.729 nan 8.150 nan 0.000 0.400 221 D N 3.112 123.421 120.400 -0.152 0.000 2.428 221 D HA 0.320 4.961 4.640 0.001 0.000 0.221 221 D C 0.975 177.306 176.300 0.051 0.000 1.123 221 D CA -0.286 53.644 54.000 -0.116 0.000 0.869 221 D CB 0.480 41.414 40.800 0.223 0.000 1.032 221 D HN 0.446 nan 8.370 nan 0.000 0.506 222 I N 3.045 123.607 120.570 -0.014 0.000 2.208 222 I HA -0.264 3.906 4.170 0.001 0.000 0.245 222 I C 1.859 178.168 176.117 0.321 0.000 1.097 222 I CA 0.913 62.274 61.300 0.103 0.000 1.363 222 I CB -0.200 37.764 38.000 -0.060 0.000 1.051 222 I HN 0.373 nan 8.210 nan 0.000 0.413 223 F N 1.053 121.103 119.950 0.168 0.000 2.118 223 F HA -0.068 4.460 4.527 0.001 0.000 0.293 223 F C 2.096 177.967 175.800 0.119 0.000 1.102 223 F CA 1.636 59.725 58.000 0.149 0.000 1.247 223 F CB -0.153 38.851 39.000 0.007 0.000 1.017 223 F HN -0.175 nan 8.300 nan 0.000 0.475 224 L N -1.102 120.107 121.223 -0.023 0.000 2.253 224 L HA 0.177 4.518 4.340 0.001 0.000 0.205 224 L C 2.572 179.480 176.870 0.064 0.000 1.078 224 L CA 0.888 55.674 54.840 -0.089 0.000 0.805 224 L CB -1.218 40.844 42.059 0.005 0.000 0.963 224 L HN 0.271 nan 8.230 nan 0.000 0.459 225 G N -0.103 108.784 108.800 0.146 0.000 2.439 225 G HA2 -0.115 3.845 3.960 0.001 0.000 0.212 225 G HA3 -0.115 3.845 3.960 0.001 0.000 0.212 225 G C 1.542 176.624 174.900 0.302 0.000 1.199 225 G CA 0.622 45.842 45.100 0.200 0.000 0.807 225 G HN 0.068 nan 8.290 nan 0.000 0.537 226 V N 2.232 122.331 119.914 0.309 0.000 2.370 226 V HA -0.153 3.967 4.120 0.001 0.000 0.252 226 V C 0.229 176.469 176.094 0.243 0.000 1.068 226 V CA 2.284 64.808 62.300 0.374 0.000 1.061 226 V CB -1.265 30.819 31.823 0.434 0.000 0.656 226 V HN 0.288 nan 8.190 nan 0.000 0.455 227 P HA -0.111 nan 4.420 nan 0.000 0.217 227 P C 1.560 178.836 177.300 -0.041 0.000 1.150 227 P CA 1.456 64.469 63.100 -0.145 0.000 0.832 227 P CB -0.083 31.479 31.700 -0.230 0.000 0.787 228 F N -0.203 119.749 119.950 0.004 0.000 2.098 228 F HA -0.101 4.426 4.527 0.001 0.000 0.294 228 F C 2.117 177.965 175.800 0.079 0.000 1.107 228 F CA 1.544 59.572 58.000 0.047 0.000 1.234 228 F CB -1.457 37.590 39.000 0.078 0.000 1.002 228 F HN -0.095 nan 8.300 nan 0.000 0.472 229 N N 0.586 119.515 118.700 0.382 0.000 2.060 229 N HA -0.241 4.500 4.740 0.001 0.000 0.195 229 N C 1.887 177.498 175.510 0.168 0.000 1.028 229 N CA 1.659 54.901 53.050 0.320 0.000 0.861 229 N CB -0.385 38.401 38.487 0.498 0.000 1.029 229 N HN 0.208 nan 8.380 nan 0.000 0.428 230 I N 1.083 121.758 120.570 0.175 0.000 2.208 230 I HA -0.270 3.901 4.170 0.001 0.000 0.245 230 I C 2.530 178.426 176.117 -0.370 0.000 1.097 230 I CA 1.006 62.290 61.300 -0.027 0.000 1.363 230 I CB -0.412 37.542 38.000 -0.076 0.000 1.051 230 I HN 0.197 nan 8.210 nan 0.000 0.413 231 A N -0.024 122.656 122.820 -0.233 0.000 1.930 231 A HA -0.155 4.165 4.320 0.001 0.000 0.217 231 A C 2.490 180.048 177.584 -0.043 0.000 1.175 231 A CA 1.922 53.853 52.037 -0.176 0.000 0.627 231 A CB -0.631 18.378 19.000 0.014 0.000 0.815 231 A HN 0.365 nan 8.150 nan 0.000 0.443 232 S N -1.119 114.540 115.700 -0.069 0.000 2.356 232 S HA -0.161 4.310 4.470 0.001 0.000 0.223 232 S C 1.790 176.145 174.600 -0.408 0.000 1.032 232 S CA 1.732 59.828 58.200 -0.173 0.000 1.005 232 S CB -0.553 62.542 63.200 -0.174 0.000 0.867 232 S HN 0.691 nan 8.310 nan 0.000 0.449 233 Y N 1.279 121.302 120.300 -0.461 0.000 2.395 233 Y HA 0.184 4.734 4.550 0.001 0.000 0.293 233 Y C 2.470 177.906 175.900 -0.775 0.000 1.123 233 Y CA 0.323 58.020 58.100 -0.671 0.000 1.227 233 Y CB -0.580 37.391 38.460 -0.815 0.000 1.012 233 Y HN 0.257 nan 8.280 nan 0.000 0.552 234 A N -0.018 122.356 122.820 -0.743 0.000 1.930 234 A HA -0.118 4.202 4.320 0.001 0.000 0.217 234 A C 2.235 179.867 177.584 0.079 0.000 1.175 234 A CA 1.095 52.861 52.037 -0.451 0.000 0.627 234 A CB -0.859 17.754 19.000 -0.646 0.000 0.815 234 A HN 0.475 nan 8.150 nan 0.000 0.443 235 L N -0.577 120.762 121.223 0.193 0.000 1.994 235 L HA -0.134 4.206 4.340 0.001 0.000 0.208 235 L C 2.548 179.477 176.870 0.098 0.000 1.071 235 L CA 1.457 56.469 54.840 0.287 0.000 0.745 235 L CB -0.321 41.855 42.059 0.195 0.000 0.892 235 L HN 0.462 nan 8.230 nan 0.000 0.431 236 L N -0.400 120.788 121.223 -0.057 0.000 2.043 236 L HA -0.289 4.052 4.340 0.001 0.000 0.212 236 L C 2.446 179.329 176.870 0.021 0.000 1.075 236 L CA 2.249 57.041 54.840 -0.080 0.000 0.752 236 L CB -0.616 41.288 42.059 -0.258 0.000 0.891 236 L HN 0.371 nan 8.230 nan 0.000 0.432 237 T N -1.777 112.792 114.554 0.026 0.000 2.720 237 T HA -0.254 4.096 4.350 0.001 0.000 0.268 237 T C 1.590 176.323 174.700 0.055 0.000 1.037 237 T CA 1.753 63.908 62.100 0.090 0.000 1.144 237 T CB -0.400 68.495 68.868 0.046 0.000 0.864 237 T HN 0.513 nan 8.240 nan 0.000 0.444 238 H N 0.358 119.468 119.070 0.068 0.000 2.326 238 H HA 0.121 4.678 4.556 0.001 0.000 0.301 238 H C 2.209 177.536 175.328 -0.002 0.000 1.081 238 H CA 1.187 57.269 56.048 0.056 0.000 1.334 238 H CB -0.277 29.524 29.762 0.065 0.000 1.385 238 H HN 0.170 nan 8.280 nan 0.000 0.504 239 L N -0.407 120.853 121.223 0.061 0.000 1.989 239 L HA -0.220 4.121 4.340 0.001 0.000 0.211 239 L C 2.367 179.176 176.870 -0.102 0.000 1.071 239 L CA 1.125 55.891 54.840 -0.123 0.000 0.749 239 L CB -0.516 41.408 42.059 -0.225 0.000 0.890 239 L HN 0.178 nan 8.230 nan 0.000 0.431 240 V N 0.070 119.941 119.914 -0.072 0.000 2.392 240 V HA -0.321 3.800 4.120 0.001 0.000 0.249 240 V C 2.714 178.755 176.094 -0.088 0.000 1.059 240 V CA 1.855 64.082 62.300 -0.121 0.000 1.051 240 V CB -1.041 30.704 31.823 -0.129 0.000 0.658 240 V HN 0.515 nan 8.190 nan 0.000 0.455 241 A N -0.636 122.179 122.820 -0.009 0.000 1.969 241 A HA -0.265 4.056 4.320 0.001 0.000 0.218 241 A C 2.092 179.706 177.584 0.050 0.000 1.169 241 A CA 2.070 54.110 52.037 0.006 0.000 0.635 241 A CB -0.761 18.253 19.000 0.023 0.000 0.810 241 A HN 0.730 nan 8.150 nan 0.000 0.445 242 H N 0.032 119.090 119.070 -0.019 0.000 2.293 242 H HA -0.151 4.405 4.556 0.001 0.000 0.300 242 H C 2.005 177.350 175.328 0.028 0.000 1.082 242 H CA 2.166 58.231 56.048 0.028 0.000 1.308 242 H CB -0.218 29.546 29.762 0.004 0.000 1.375 242 H HN 0.601 nan 8.280 nan 0.000 0.495 243 E N -0.618 119.558 120.200 -0.040 0.000 2.110 243 E HA -0.145 4.205 4.350 0.001 0.000 0.193 243 E C 1.517 178.033 176.600 -0.139 0.000 0.988 243 E CA 1.487 57.815 56.400 -0.121 0.000 0.804 243 E CB -0.298 29.304 29.700 -0.164 0.000 0.745 243 E HN 0.546 nan 8.360 nan 0.000 0.458 244 C N 0.473 119.695 119.300 -0.129 0.000 2.576 244 C HA 0.323 4.784 4.460 0.001 0.000 0.267 244 C C 1.471 176.389 174.990 -0.119 0.000 1.364 244 C CA 0.369 59.306 59.018 -0.135 0.000 1.723 244 C CB -1.160 26.488 27.740 -0.152 0.000 1.778 244 C HN 0.732 nan 8.230 nan 0.000 0.572 245 G N 1.052 109.785 108.800 -0.110 0.000 2.225 245 G HA2 -0.252 3.708 3.960 0.001 0.000 0.267 245 G HA3 -0.252 3.708 3.960 0.001 0.000 0.267 245 G C -0.111 174.757 174.900 -0.054 0.000 1.024 245 G CA 0.172 45.217 45.100 -0.093 0.000 0.784 245 G HN 0.559 nan 8.290 nan 0.000 0.507 246 L N -0.836 120.365 121.223 -0.037 0.000 2.332 246 L HA 0.622 4.963 4.340 0.001 0.000 0.269 246 L C 0.889 177.769 176.870 0.017 0.000 1.016 246 L CA -1.067 53.760 54.840 -0.022 0.000 0.809 246 L CB 1.212 43.246 42.059 -0.041 0.000 1.280 246 L HN 0.148 nan 8.230 nan 0.000 0.447 247 E N -0.180 120.034 120.200 0.022 0.000 2.322 247 E HA 0.336 4.687 4.350 0.001 0.000 0.257 247 E C -1.220 175.396 176.600 0.028 0.000 1.155 247 E CA -0.619 55.805 56.400 0.041 0.000 0.936 247 E CB 2.287 32.014 29.700 0.044 0.000 1.130 247 E HN 0.165 nan 8.360 nan 0.000 0.465 248 V N 0.911 120.835 119.914 0.017 0.000 2.472 248 V HA 0.463 4.583 4.120 0.001 0.000 0.290 248 V C 0.470 176.574 176.094 0.015 0.000 1.037 248 V CA 0.279 62.556 62.300 -0.038 0.000 0.908 248 V CB 1.366 33.063 31.823 -0.210 0.000 0.985 248 V HN 0.802 nan 8.190 nan 0.000 0.454 249 G N 4.558 113.382 108.800 0.040 0.000 3.441 249 G HA2 0.433 4.394 3.960 0.001 0.000 0.195 249 G HA3 0.433 4.394 3.960 0.001 0.000 0.195 249 G C -0.347 174.605 174.900 0.088 0.000 1.633 249 G CA -0.277 44.871 45.100 0.079 0.000 0.895 249 G HN 0.635 nan 8.290 nan 0.000 0.654 250 E N -0.921 119.342 120.200 0.105 0.000 2.235 250 E HA 0.494 4.845 4.350 0.001 0.000 0.265 250 E C -1.798 174.912 176.600 0.184 0.000 0.940 250 E CA -0.712 55.764 56.400 0.127 0.000 0.819 250 E CB 2.763 32.500 29.700 0.062 0.000 1.206 250 E HN 0.195 nan 8.360 nan 0.000 0.409 251 F N 2.347 122.357 119.950 0.099 0.000 2.402 251 F HA 0.463 4.990 4.527 0.001 0.000 0.355 251 F C -1.388 174.502 175.800 0.150 0.000 1.123 251 F CA -1.034 57.020 58.000 0.089 0.000 1.021 251 F CB 0.342 39.386 39.000 0.073 0.000 1.160 251 F HN 0.275 nan 8.300 nan 0.000 0.451 252 I N 6.287 126.563 120.570 -0.489 0.000 2.321 252 I HA 0.237 4.408 4.170 0.001 0.000 0.291 252 I C -0.550 175.105 176.117 -0.769 0.000 0.998 252 I CA -0.266 60.736 61.300 -0.495 0.000 1.227 252 I CB 1.140 38.979 38.000 -0.268 0.000 1.368 252 I HN 0.607 nan 8.210 nan 0.000 0.466 253 H N 4.790 123.401 119.070 -0.765 0.000 2.581 253 H HA 0.445 5.001 4.556 0.001 0.000 0.308 253 H C -0.801 174.181 175.328 -0.577 0.000 1.040 253 H CA -0.496 55.129 56.048 -0.706 0.000 1.231 253 H CB 0.789 30.291 29.762 -0.433 0.000 1.396 253 H HN 0.554 nan 8.280 nan 0.000 0.467 254 T N 5.325 119.652 114.554 -0.379 0.000 2.859 254 T HA 0.310 4.661 4.350 0.001 0.000 0.281 254 T C -0.877 173.427 174.700 -0.659 0.000 1.005 254 T CA -0.351 61.518 62.100 -0.385 0.000 1.025 254 T CB 0.611 69.334 68.868 -0.241 0.000 0.977 254 T HN 0.290 nan 8.240 nan 0.000 0.458 255 F N 0.292 120.071 119.950 -0.286 0.000 2.551 255 F HA 0.617 5.145 4.527 0.001 0.000 0.316 255 F C 1.048 176.604 175.800 -0.406 0.000 1.089 255 F CA -0.852 56.965 58.000 -0.304 0.000 0.915 255 F CB 1.741 40.660 39.000 -0.135 0.000 1.186 255 F HN 0.702 nan 8.300 nan 0.000 0.456 256 G N 0.030 108.751 108.800 -0.131 0.000 2.672 256 G HA2 -0.016 3.944 3.960 0.001 0.000 0.200 256 G HA3 -0.016 3.944 3.960 0.001 0.000 0.200 256 G C -0.578 174.480 174.900 0.264 0.000 1.819 256 G CA 0.049 45.148 45.100 -0.002 0.000 0.902 256 G HN 0.516 nan 8.290 nan 0.000 0.512 257 D N 1.618 122.276 120.400 0.430 0.000 2.365 257 D HA 0.486 5.127 4.640 0.001 0.000 0.237 257 D C -0.180 176.304 176.300 0.306 0.000 1.190 257 D CA -0.248 53.985 54.000 0.389 0.000 0.867 257 D CB 0.800 41.765 40.800 0.274 0.000 1.050 257 D HN 0.288 nan 8.370 nan 0.000 0.491 258 A N 5.382 128.293 122.820 0.151 0.000 2.260 258 A HA 0.536 4.856 4.320 0.001 0.000 0.308 258 A C -0.291 177.289 177.584 -0.007 0.000 1.254 258 A CA -0.574 51.419 52.037 -0.073 0.000 0.874 258 A CB 0.534 19.280 19.000 -0.423 0.000 1.153 258 A HN 0.753 nan 8.150 nan 0.000 0.527 259 H N 0.956 119.956 119.070 -0.117 0.000 2.985 259 H HA 0.710 5.266 4.556 0.001 0.000 0.360 259 H C -2.289 172.975 175.328 -0.106 0.000 1.221 259 H CA -1.323 54.639 56.048 -0.145 0.000 1.121 259 H CB 1.284 30.898 29.762 -0.246 0.000 1.854 259 H HN 0.449 nan 8.280 nan 0.000 0.551 260 L N 2.476 123.708 121.223 0.015 0.000 2.343 260 L HA 0.307 4.647 4.340 0.001 0.000 0.278 260 L C -1.187 175.691 176.870 0.014 0.000 0.996 260 L CA -0.742 54.145 54.840 0.080 0.000 0.831 260 L CB 0.335 42.471 42.059 0.129 0.000 1.232 260 L HN 0.553 nan 8.230 nan 0.000 0.413 261 Y N 3.237 123.594 120.300 0.095 0.000 2.497 261 Y HA 0.007 4.558 4.550 0.001 0.000 0.334 261 Y C 1.451 177.249 175.900 -0.169 0.000 1.199 261 Y CA 0.614 58.651 58.100 -0.105 0.000 1.425 261 Y CB 1.003 39.312 38.460 -0.252 0.000 1.291 261 Y HN 0.436 nan 8.280 nan 0.000 0.562 262 V N 3.071 122.949 119.914 -0.060 0.000 2.688 262 V HA -0.279 3.841 4.120 0.001 0.000 0.256 262 V C 1.368 177.461 176.094 -0.002 0.000 1.084 262 V CA 2.252 64.510 62.300 -0.070 0.000 1.103 262 V CB -0.461 31.311 31.823 -0.085 0.000 0.688 262 V HN 0.934 nan 8.190 nan 0.000 0.480 263 N N -1.533 117.125 118.700 -0.070 0.000 2.322 263 N HA 0.011 4.751 4.740 0.001 0.000 0.216 263 N C 0.760 176.269 175.510 -0.003 0.000 1.144 263 N CA 0.306 53.320 53.050 -0.060 0.000 0.830 263 N CB -0.554 37.883 38.487 -0.084 0.000 1.034 263 N HN 0.727 nan 8.380 nan 0.000 0.484 264 H N -1.170 117.898 119.070 -0.004 0.000 3.233 264 H HA 0.265 4.821 4.556 0.001 0.000 0.263 264 H C 0.800 176.001 175.328 -0.212 0.000 1.168 264 H CA -0.499 55.449 56.048 -0.165 0.000 1.159 264 H CB 0.800 30.492 29.762 -0.117 0.000 1.593 264 H HN -0.048 nan 8.280 nan 0.000 0.580 265 L N 1.051 122.300 121.223 0.043 0.000 2.017 265 L HA -0.179 4.161 4.340 0.001 0.000 0.208 265 L C 1.718 178.569 176.870 -0.033 0.000 1.073 265 L CA 1.690 56.548 54.840 0.029 0.000 0.745 265 L CB -0.396 41.724 42.059 0.102 0.000 0.894 265 L HN 0.291 nan 8.230 nan 0.000 0.432 266 D N -1.129 119.251 120.400 -0.033 0.000 2.144 266 D HA -0.182 4.458 4.640 0.001 0.000 0.199 266 D C 2.289 178.538 176.300 -0.084 0.000 0.984 266 D CA 0.914 54.891 54.000 -0.039 0.000 0.834 266 D CB 0.004 40.793 40.800 -0.017 0.000 0.955 266 D HN 0.334 nan 8.370 nan 0.000 0.465 267 Q N 0.008 119.698 119.800 -0.184 0.000 2.046 267 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 267 Q C 2.131 177.966 176.000 -0.275 0.000 0.975 267 Q CA 0.480 56.111 55.803 -0.287 0.000 0.836 267 Q CB -0.198 28.172 28.738 -0.613 0.000 0.896 267 Q HN 0.217 nan 8.270 nan 0.000 0.428 268 I N 0.815 121.170 120.570 -0.358 0.000 2.286 268 I HA -0.254 3.916 4.170 0.001 0.000 0.248 268 I C 1.452 177.552 176.117 -0.029 0.000 1.115 268 I CA 1.562 62.797 61.300 -0.109 0.000 1.392 268 I CB -0.079 37.891 38.000 -0.050 0.000 1.065 268 I HN 0.059 nan 8.210 nan 0.000 0.418 269 K N -0.049 120.322 120.400 -0.048 0.000 2.063 269 K HA -0.220 4.101 4.320 0.001 0.000 0.208 269 K C 2.165 178.756 176.600 -0.015 0.000 1.048 269 K CA 1.464 57.734 56.287 -0.028 0.000 0.928 269 K CB -0.305 32.179 32.500 -0.027 0.000 0.713 269 K HN 0.328 nan 8.250 nan 0.000 0.442 270 E N 1.405 121.598 120.200 -0.011 0.000 2.051 270 E HA -0.251 4.100 4.350 0.001 0.000 0.192 270 E C 2.058 178.662 176.600 0.007 0.000 0.991 270 E CA 1.368 57.771 56.400 0.005 0.000 0.799 270 E CB 0.066 29.776 29.700 0.017 0.000 0.748 270 E HN 0.314 nan 8.360 nan 0.000 0.449 271 Q N 0.154 119.975 119.800 0.035 0.000 2.135 271 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 271 Q C 2.389 178.383 176.000 -0.011 0.000 0.981 271 Q CA 1.073 56.897 55.803 0.036 0.000 0.856 271 Q CB -0.097 28.738 28.738 0.161 0.000 0.902 271 Q HN 0.294 nan 8.270 nan 0.000 0.425 272 L N 0.305 121.530 121.223 0.003 0.000 2.549 272 L HA -0.110 4.230 4.340 0.001 0.000 0.230 272 L C 1.982 178.834 176.870 -0.030 0.000 1.162 272 L CA 0.455 55.287 54.840 -0.014 0.000 0.834 272 L CB -0.013 42.035 42.059 -0.018 0.000 0.947 272 L HN 0.155 nan 8.230 nan 0.000 0.452 273 S N -1.137 114.542 115.700 -0.035 0.000 2.470 273 S HA 0.077 4.548 4.470 0.001 0.000 0.225 273 S C 0.889 175.457 174.600 -0.052 0.000 1.006 273 S CA 0.168 58.352 58.200 -0.028 0.000 0.934 273 S CB 0.012 63.206 63.200 -0.009 0.000 0.778 273 S HN 0.370 nan 8.310 nan 0.000 0.517 274 R N 1.621 122.034 120.500 -0.146 0.000 2.615 274 R HA 0.350 4.690 4.340 0.001 0.000 0.270 274 R C -0.553 175.627 176.300 -0.200 0.000 1.081 274 R CA 0.205 56.112 56.100 -0.322 0.000 1.154 274 R CB 0.215 30.001 30.300 -0.856 0.000 1.063 274 R HN -0.002 nan 8.270 nan 0.000 0.519 275 T N 3.720 118.218 114.554 -0.093 0.000 2.788 275 T HA 0.242 4.593 4.350 0.001 0.000 0.296 275 T C -2.356 172.404 174.700 0.099 0.000 1.009 275 T CA -1.629 60.494 62.100 0.038 0.000 0.949 275 T CB 1.460 70.393 68.868 0.108 0.000 0.946 275 T HN 0.312 nan 8.240 nan 0.000 0.453 276 P HA 0.104 nan 4.420 nan 0.000 0.261 276 P C 0.043 177.430 177.300 0.144 0.000 1.165 276 P CA 0.070 63.233 63.100 0.105 0.000 0.759 276 P CB 0.526 32.278 31.700 0.088 0.000 0.772 277 R N 4.508 125.110 120.500 0.169 0.000 2.596 277 R HA 0.483 4.824 4.340 0.001 0.000 0.267 277 R C -2.076 174.284 176.300 0.100 0.000 1.026 277 R CA -1.887 54.289 56.100 0.127 0.000 1.087 277 R CB -0.345 30.020 30.300 0.109 0.000 1.132 277 R HN 0.307 nan 8.270 nan 0.000 0.531 278 P HA 0.015 nan 4.420 nan 0.000 0.268 278 P C -1.247 176.107 177.300 0.090 0.000 1.208 278 P CA 0.215 63.359 63.100 0.075 0.000 0.777 278 P CB 0.673 32.406 31.700 0.055 0.000 0.875 279 A N 4.302 127.180 122.820 0.097 0.000 2.340 279 A HA 0.505 4.825 4.320 0.001 0.000 0.268 279 A C -1.927 175.720 177.584 0.105 0.000 1.100 279 A CA -1.243 50.862 52.037 0.113 0.000 0.803 279 A CB -0.749 18.317 19.000 0.111 0.000 1.043 279 A HN 0.425 nan 8.150 nan 0.000 0.488 280 P HA 0.228 nan 4.420 nan 0.000 0.274 280 P C -0.294 177.028 177.300 0.035 0.000 1.260 280 P CA 0.060 63.200 63.100 0.066 0.000 0.793 280 P CB 0.489 32.205 31.700 0.028 0.000 1.048 281 T N 0.657 115.191 114.554 -0.034 0.000 2.856 281 T HA 0.443 4.793 4.350 0.001 0.000 0.283 281 T C -0.406 174.186 174.700 -0.180 0.000 1.008 281 T CA -0.341 61.730 62.100 -0.048 0.000 0.997 281 T CB 0.799 69.653 68.868 -0.023 0.000 0.992 281 T HN 0.209 nan 8.240 nan 0.000 0.454 282 L N 3.174 124.256 121.223 -0.234 0.000 2.307 282 L HA 0.607 4.948 4.340 0.001 0.000 0.282 282 L C -0.339 176.376 176.870 -0.259 0.000 1.051 282 L CA -0.147 54.447 54.840 -0.411 0.000 0.804 282 L CB 1.440 43.076 42.059 -0.704 0.000 1.197 282 L HN 0.620 nan 8.230 nan 0.000 0.431 283 Q N 4.206 123.878 119.800 -0.213 0.000 2.292 283 Q HA 0.591 4.932 4.340 0.001 0.000 0.270 283 Q C -1.899 174.029 176.000 -0.120 0.000 1.024 283 Q CA -0.529 55.196 55.803 -0.129 0.000 0.768 283 Q CB 1.528 30.213 28.738 -0.089 0.000 1.250 283 Q HN 0.702 nan 8.270 nan 0.000 0.447 284 L N 2.445 123.598 121.223 -0.116 0.000 2.322 284 L HA 0.478 4.818 4.340 0.001 0.000 0.269 284 L C 0.260 177.057 176.870 -0.121 0.000 1.012 284 L CA -0.944 53.825 54.840 -0.120 0.000 0.815 284 L CB 1.640 43.553 42.059 -0.245 0.000 1.295 284 L HN 0.668 nan 8.230 nan 0.000 0.438 285 N N 3.326 121.936 118.700 -0.151 0.000 2.429 285 N HA 0.027 4.767 4.740 0.001 0.000 0.271 285 N C -1.686 173.808 175.510 -0.026 0.000 1.272 285 N CA -1.084 51.869 53.050 -0.161 0.000 0.921 285 N CB 0.970 39.239 38.487 -0.364 0.000 1.128 285 N HN 0.394 nan 8.380 nan 0.000 0.481 286 P HA -0.053 nan 4.420 nan 0.000 0.229 286 P C -0.068 177.196 177.300 -0.059 0.000 1.160 286 P CA 0.858 64.021 63.100 0.104 0.000 0.777 286 P CB 0.441 32.203 31.700 0.103 0.000 0.814 287 D N -0.068 120.276 120.400 -0.092 0.000 2.216 287 D HA -0.010 4.630 4.640 0.001 0.000 0.208 287 D C 1.001 177.194 176.300 -0.178 0.000 0.960 287 D CA 0.769 54.724 54.000 -0.075 0.000 0.861 287 D CB 0.114 40.895 40.800 -0.031 0.000 0.985 287 D HN 0.243 nan 8.370 nan 0.000 0.493 288 K N 0.491 120.768 120.400 -0.205 0.000 2.174 288 K HA 0.102 4.423 4.320 0.001 0.000 0.275 288 K C 0.347 176.890 176.600 -0.096 0.000 1.015 288 K CA -0.154 56.075 56.287 -0.097 0.000 0.933 288 K CB 0.890 33.304 32.500 -0.144 0.000 1.025 288 K HN 0.004 nan 8.250 nan 0.000 0.463 289 H N 0.715 119.956 119.070 0.284 0.000 3.643 289 H HA 0.023 4.579 4.556 0.001 0.000 0.256 289 H C -0.507 174.906 175.328 0.142 0.000 1.107 289 H CA -0.237 55.913 56.048 0.171 0.000 1.175 289 H CB 0.768 30.491 29.762 -0.064 0.000 1.519 289 H HN 0.622 nan 8.280 nan 0.000 0.565 290 D N 2.640 123.205 120.400 0.275 0.000 2.416 290 D HA 0.022 4.663 4.640 0.001 0.000 0.240 290 D C 1.625 178.034 176.300 0.181 0.000 1.250 290 D CA -0.258 53.845 54.000 0.173 0.000 0.967 290 D CB 0.244 41.158 40.800 0.190 0.000 1.059 290 D HN 0.392 nan 8.370 nan 0.000 0.512 291 I N -0.120 120.360 120.570 -0.149 0.000 2.850 291 I HA -0.164 4.007 4.170 0.001 0.000 0.266 291 I C 1.029 177.064 176.117 -0.135 0.000 1.257 291 I CA 0.919 61.967 61.300 -0.420 0.000 1.465 291 I CB -0.329 37.257 38.000 -0.688 0.000 1.091 291 I HN 0.039 nan 8.210 nan 0.000 0.467 292 F N 1.380 121.410 119.950 0.134 0.000 2.512 292 F HA 0.036 4.564 4.527 0.001 0.000 0.296 292 F C 1.535 177.453 175.800 0.196 0.000 1.110 292 F CA 0.697 58.804 58.000 0.180 0.000 1.446 292 F CB -0.405 38.663 39.000 0.115 0.000 1.092 292 F HN 0.163 nan 8.300 nan 0.000 0.554 293 D N -0.957 119.651 120.400 0.347 0.000 2.463 293 D HA 0.045 4.686 4.640 0.001 0.000 0.224 293 D C -0.034 176.449 176.300 0.304 0.000 1.174 293 D CA 0.079 54.217 54.000 0.229 0.000 0.829 293 D CB -0.009 40.887 40.800 0.161 0.000 0.993 293 D HN 0.019 nan 8.370 nan 0.000 0.497 294 F N 1.477 121.520 119.950 0.155 0.000 2.410 294 F HA 0.246 4.774 4.527 0.001 0.000 0.334 294 F C 0.779 176.674 175.800 0.158 0.000 1.134 294 F CA -0.354 57.710 58.000 0.107 0.000 1.227 294 F CB 1.002 40.038 39.000 0.060 0.000 1.194 294 F HN -0.208 nan 8.300 nan 0.000 0.571 295 D N 1.346 121.819 120.400 0.122 0.000 2.581 295 D HA 0.265 4.905 4.640 0.001 0.000 0.232 295 D C 0.925 177.247 176.300 0.036 0.000 1.143 295 D CA -0.477 53.600 54.000 0.129 0.000 0.881 295 D CB 1.236 42.097 40.800 0.101 0.000 1.500 295 D HN 0.280 nan 8.370 nan 0.000 0.458 296 M N 1.555 121.178 119.600 0.038 0.000 2.152 296 M HA -0.263 4.217 4.480 0.001 0.000 0.251 296 M C 1.678 177.951 176.300 -0.044 0.000 1.080 296 M CA 2.113 57.398 55.300 -0.024 0.000 1.079 296 M CB -1.584 31.009 32.600 -0.012 0.000 1.317 296 M HN 0.559 nan 8.290 nan 0.000 0.404 297 K N -0.201 120.172 120.400 -0.046 0.000 2.365 297 K HA -0.060 4.261 4.320 0.001 0.000 0.199 297 K C 1.090 177.612 176.600 -0.129 0.000 1.045 297 K CA 1.317 57.561 56.287 -0.072 0.000 0.962 297 K CB -0.598 31.867 32.500 -0.058 0.000 0.759 297 K HN 0.295 nan 8.250 nan 0.000 0.469 298 D N 0.578 120.852 120.400 -0.210 0.000 2.348 298 D HA 0.030 4.670 4.640 0.001 0.000 0.216 298 D C 0.036 176.219 176.300 -0.195 0.000 0.970 298 D CA 0.730 54.499 54.000 -0.385 0.000 0.889 298 D CB 0.116 40.322 40.800 -0.990 0.000 0.912 298 D HN 0.346 nan 8.370 nan 0.000 0.524 299 I N 0.745 121.270 120.570 -0.075 0.000 2.410 299 I HA 0.253 4.424 4.170 0.001 0.000 0.286 299 I C -0.110 175.991 176.117 -0.026 0.000 1.009 299 I CA -0.643 60.643 61.300 -0.023 0.000 1.111 299 I CB 1.852 39.856 38.000 0.007 0.000 1.262 299 I HN -0.481 nan 8.210 nan 0.000 0.443 300 K N 5.458 125.830 120.400 -0.046 0.000 2.316 300 K HA 0.647 4.968 4.320 0.001 0.000 0.251 300 K C -1.413 175.127 176.600 -0.101 0.000 0.934 300 K CA -0.937 55.326 56.287 -0.040 0.000 0.802 300 K CB 2.938 35.405 32.500 -0.054 0.000 1.171 300 K HN 0.305 nan 8.250 nan 0.000 0.426 301 L N 4.074 125.230 121.223 -0.110 0.000 2.298 301 L HA 0.392 4.732 4.340 0.001 0.000 0.284 301 L C -1.641 175.133 176.870 -0.161 0.000 1.013 301 L CA -0.624 54.041 54.840 -0.291 0.000 0.824 301 L CB 0.755 42.469 42.059 -0.575 0.000 1.221 301 L HN 0.430 nan 8.230 nan 0.000 0.418 302 L N 5.503 126.643 121.223 -0.137 0.000 2.343 302 L HA 0.541 4.881 4.340 0.001 0.000 0.275 302 L C 0.656 177.510 176.870 -0.027 0.000 1.056 302 L CA -0.225 54.578 54.840 -0.062 0.000 0.804 302 L CB 0.950 42.979 42.059 -0.050 0.000 1.203 302 L HN 0.688 nan 8.230 nan 0.000 0.440 303 N N 0.515 119.217 118.700 0.005 0.000 2.754 303 N HA -0.302 4.439 4.740 0.001 0.000 0.248 303 N C -0.732 174.824 175.510 0.077 0.000 1.093 303 N CA 0.520 53.585 53.050 0.026 0.000 0.699 303 N CB -1.564 36.935 38.487 0.019 0.000 1.016 303 N HN 0.566 nan 8.380 nan 0.000 0.552 304 Y N 1.890 122.148 120.300 -0.070 0.000 2.436 304 Y HA 0.335 4.886 4.550 0.001 0.000 0.343 304 Y C 0.098 175.973 175.900 -0.041 0.000 1.008 304 Y CA -1.056 57.004 58.100 -0.067 0.000 1.241 304 Y CB 0.555 38.952 38.460 -0.105 0.000 1.153 304 Y HN 0.025 nan 8.280 nan 0.000 0.521 305 D N 8.907 129.144 120.400 -0.271 0.000 2.607 305 D HA 0.298 4.939 4.640 0.001 0.000 0.318 305 D C -2.848 173.238 176.300 -0.357 0.000 1.212 305 D CA -1.885 51.948 54.000 -0.279 0.000 0.861 305 D CB 0.633 41.357 40.800 -0.127 0.000 1.064 305 D HN 0.296 nan 8.370 nan 0.000 0.500 306 P HA 0.181 nan 4.420 nan 0.000 0.277 306 P C -0.439 176.768 177.300 -0.156 0.000 1.271 306 P CA -0.392 62.488 63.100 -0.367 0.000 0.795 306 P CB 1.048 32.389 31.700 -0.598 0.000 1.101 307 Y N -0.520 119.706 120.300 -0.123 0.000 2.334 307 Y HA 0.314 4.864 4.550 0.001 0.000 0.325 307 Y C -1.427 174.447 175.900 -0.043 0.000 1.308 307 Y CA -1.709 56.358 58.100 -0.056 0.000 1.389 307 Y CB -0.848 37.606 38.460 -0.011 0.000 1.328 307 Y HN 0.297 nan 8.280 nan 0.000 0.532 308 P HA 0.098 nan 4.420 nan 0.000 0.270 308 P C -1.189 176.175 177.300 0.108 0.000 1.223 308 P CA -0.082 63.072 63.100 0.089 0.000 0.785 308 P CB 0.434 32.184 31.700 0.083 0.000 0.923 309 A N 2.234 125.104 122.820 0.083 0.000 2.366 309 A HA 0.409 4.729 4.320 0.001 0.000 0.249 309 A C -0.058 177.593 177.584 0.111 0.000 1.084 309 A CA -0.143 51.948 52.037 0.089 0.000 0.794 309 A CB -0.350 18.695 19.000 0.076 0.000 1.034 309 A HN 0.464 nan 8.150 nan 0.000 0.491 310 I N 1.692 122.347 120.570 0.141 0.000 2.382 310 I HA 0.233 4.403 4.170 0.001 0.000 0.286 310 I C 0.341 176.590 176.117 0.220 0.000 1.002 310 I CA -0.599 60.821 61.300 0.200 0.000 1.135 310 I CB 1.625 39.821 38.000 0.326 0.000 1.288 310 I HN 0.824 nan 8.210 nan 0.000 0.448 311 K N 6.049 126.547 120.400 0.162 0.000 2.202 311 K HA 0.821 5.142 4.320 0.001 0.000 0.264 311 K C -0.673 176.043 176.600 0.193 0.000 1.010 311 K CA -0.440 55.936 56.287 0.149 0.000 0.940 311 K CB 1.585 34.143 32.500 0.097 0.000 0.983 311 K HN 0.622 nan 8.250 nan 0.000 0.475 312 A N 2.309 125.249 122.820 0.200 0.000 2.594 312 A HA 0.427 4.748 4.320 0.001 0.000 0.296 312 A C -2.830 174.882 177.584 0.214 0.000 1.061 312 A CA -1.391 50.780 52.037 0.224 0.000 0.689 312 A CB 1.192 20.381 19.000 0.314 0.000 1.280 312 A HN 0.736 nan 8.150 nan 0.000 0.406 313 P HA 0.321 nan 4.420 nan 0.000 0.276 313 P C -0.242 177.182 177.300 0.206 0.000 1.243 313 P CA 0.046 63.240 63.100 0.157 0.000 0.768 313 P CB 0.935 32.685 31.700 0.082 0.000 0.856 314 V N 3.579 123.539 119.914 0.077 0.000 2.485 314 V HA 0.078 4.198 4.120 0.001 0.000 0.287 314 V C 1.274 177.293 176.094 -0.125 0.000 1.022 314 V CA -0.067 62.238 62.300 0.009 0.000 1.067 314 V CB -0.031 31.758 31.823 -0.057 0.000 0.967 314 V HN 0.741 nan 8.190 nan 0.000 0.479 315 A N 6.854 129.524 122.820 -0.249 0.000 2.489 315 A HA 0.439 4.759 4.320 0.001 0.000 0.289 315 A C 0.310 177.658 177.584 -0.393 0.000 1.216 315 A CA -0.181 51.560 52.037 -0.492 0.000 0.883 315 A CB -0.425 17.844 19.000 -1.219 0.000 1.110 315 A HN 1.036 nan 8.150 nan 0.000 0.523 316 V N 0.000 119.695 119.914 -0.365 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 61.974 62.300 -0.543 0.000 1.235 316 V CB 0.000 31.304 31.823 -0.865 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556