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 1nje_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 IKTHPYSRRL 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 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 L N 2.428 123.708 121.223 0.095 0.000 2.012 2 L HA -0.144 4.196 4.340 0.001 0.000 0.210 2 L C 2.117 179.128 176.870 0.235 0.000 1.073 2 L CA 2.747 57.674 54.840 0.144 0.000 0.748 2 L CB -0.612 41.551 42.059 0.173 0.000 0.891 2 L HN 0.829 nan 8.230 nan 0.000 0.431 3 E N -1.695 118.653 120.200 0.247 0.000 2.482 3 E HA -0.247 4.104 4.350 0.001 0.000 0.196 3 E C 1.844 178.610 176.600 0.276 0.000 1.047 3 E CA 0.433 57.046 56.400 0.354 0.000 0.869 3 E CB -0.310 29.546 29.700 0.260 0.000 0.836 3 E HN 0.501 nan 8.360 nan 0.000 0.520 4 Q N 1.637 121.518 119.800 0.134 0.000 2.173 4 Q HA -0.133 4.207 4.340 0.001 0.000 0.208 4 Q C -0.751 175.277 176.000 0.046 0.000 0.989 4 Q CA 2.187 58.031 55.803 0.069 0.000 0.872 4 Q CB -0.915 27.834 28.738 0.019 0.000 0.909 4 Q HN 0.325 nan 8.270 nan 0.000 0.420 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 0.587 177.967 177.300 0.134 0.000 1.150 5 P CA 1.152 64.240 63.100 -0.021 0.000 0.837 5 P CB -0.241 31.279 31.700 -0.299 0.000 0.786 6 Y N 0.481 120.907 120.300 0.209 0.000 2.145 6 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 6 Y C 1.984 177.940 175.900 0.093 0.000 1.145 6 Y CA 1.515 59.738 58.100 0.204 0.000 1.148 6 Y CB -1.179 37.425 38.460 0.241 0.000 0.981 6 Y HN -0.217 nan 8.280 nan 0.000 0.507 7 L N -0.102 121.078 121.223 -0.072 0.000 2.131 7 L HA -0.208 4.132 4.340 0.001 0.000 0.210 7 L C 1.843 178.601 176.870 -0.186 0.000 1.092 7 L CA 1.462 56.202 54.840 -0.166 0.000 0.759 7 L CB -0.546 41.507 42.059 -0.010 0.000 0.903 7 L HN 0.153 nan 8.230 nan 0.000 0.435 8 D N -0.331 120.001 120.400 -0.113 0.000 2.224 8 D HA -0.120 4.521 4.640 0.001 0.000 0.205 8 D C 2.065 178.280 176.300 -0.142 0.000 0.965 8 D CA 0.657 54.602 54.000 -0.092 0.000 0.852 8 D CB 0.103 40.883 40.800 -0.034 0.000 0.947 8 D HN 0.179 nan 8.370 nan 0.000 0.494 9 L N 0.355 121.456 121.223 -0.204 0.000 2.127 9 L HA 0.064 4.404 4.340 0.001 0.000 0.203 9 L C 1.961 178.597 176.870 -0.390 0.000 1.080 9 L CA 1.282 55.922 54.840 -0.332 0.000 0.768 9 L CB -0.644 41.228 42.059 -0.312 0.000 0.924 9 L HN -0.062 nan 8.230 nan 0.000 0.444 10 A N 0.475 123.026 122.820 -0.449 0.000 1.902 10 A HA -0.247 4.074 4.320 0.001 0.000 0.217 10 A C 2.396 179.829 177.584 -0.251 0.000 1.181 10 A CA 1.819 53.637 52.037 -0.366 0.000 0.623 10 A CB -0.529 18.229 19.000 -0.405 0.000 0.818 10 A HN 0.467 nan 8.150 nan 0.000 0.443 11 K N -0.062 120.205 120.400 -0.222 0.000 1.987 11 K HA -0.247 4.073 4.320 0.001 0.000 0.216 11 K C 2.269 178.772 176.600 -0.162 0.000 1.051 11 K CA 2.071 58.261 56.287 -0.161 0.000 0.942 11 K CB -0.258 32.166 32.500 -0.126 0.000 0.722 11 K HN 0.490 nan 8.250 nan 0.000 0.444 12 K N 0.896 121.192 120.400 -0.172 0.000 2.074 12 K HA -0.146 4.175 4.320 0.001 0.000 0.209 12 K C 1.816 178.308 176.600 -0.180 0.000 1.048 12 K CA 1.788 57.977 56.287 -0.165 0.000 0.926 12 K CB -0.262 32.134 32.500 -0.173 0.000 0.713 12 K HN 0.215 nan 8.250 nan 0.000 0.444 13 V N -0.137 119.646 119.914 -0.218 0.000 3.305 13 V HA -0.046 4.075 4.120 0.001 0.000 0.269 13 V C 1.636 177.634 176.094 -0.160 0.000 1.157 13 V CA 1.054 63.243 62.300 -0.185 0.000 1.157 13 V CB -0.331 31.377 31.823 -0.193 0.000 0.772 13 V HN 0.299 nan 8.190 nan 0.000 0.498 14 L N -0.369 120.742 121.223 -0.186 0.000 2.249 14 L HA 0.097 4.438 4.340 0.001 0.000 0.207 14 L C 2.131 178.899 176.870 -0.170 0.000 1.090 14 L CA 1.300 56.003 54.840 -0.228 0.000 0.802 14 L CB -0.281 41.659 42.059 -0.198 0.000 0.947 14 L HN 0.327 nan 8.230 nan 0.000 0.453 15 D N -0.093 120.233 120.400 -0.123 0.000 2.197 15 D HA -0.085 4.555 4.640 0.001 0.000 0.212 15 D C 1.467 177.734 176.300 -0.055 0.000 0.963 15 D CA 1.021 54.972 54.000 -0.081 0.000 0.864 15 D CB 0.241 40.998 40.800 -0.072 0.000 1.009 15 D HN 0.262 nan 8.370 nan 0.000 0.479 16 E N -0.077 120.077 120.200 -0.076 0.000 2.526 16 E HA 0.249 4.599 4.350 0.001 0.000 0.208 16 E C 0.624 177.140 176.600 -0.140 0.000 0.997 16 E CA -0.235 56.118 56.400 -0.078 0.000 0.961 16 E CB 1.135 30.783 29.700 -0.087 0.000 1.030 16 E HN 0.002 nan 8.360 nan 0.000 0.483 17 G N 2.853 111.599 108.800 -0.090 0.000 2.367 17 G HA2 -0.023 3.938 3.960 0.001 0.000 0.282 17 G HA3 -0.023 3.938 3.960 0.001 0.000 0.282 17 G C 0.018 174.973 174.900 0.092 0.000 1.140 17 G CA -0.245 44.810 45.100 -0.075 0.000 1.088 17 G HN 0.298 nan 8.290 nan 0.000 0.431 18 H N 1.223 120.353 119.070 0.100 0.000 2.607 18 H HA 0.241 4.798 4.556 0.001 0.000 0.367 18 H C -0.675 174.626 175.328 -0.045 0.000 1.181 18 H CA -0.918 55.174 56.048 0.074 0.000 1.402 18 H CB 1.227 31.015 29.762 0.042 0.000 1.474 18 H HN 0.282 nan 8.280 nan 0.000 0.596 19 F N 1.814 121.733 119.950 -0.052 0.000 2.506 19 F HA 0.175 4.703 4.527 0.001 0.000 0.371 19 F C 0.206 175.909 175.800 -0.160 0.000 1.078 19 F CA 0.043 57.862 58.000 -0.301 0.000 1.195 19 F CB 0.412 39.212 39.000 -0.334 0.000 1.099 19 F HN 0.494 nan 8.300 nan 0.000 0.548 20 K N 8.859 128.894 120.400 -0.608 0.000 2.426 20 K HA 0.473 4.793 4.320 0.001 0.000 0.254 20 K C -2.867 173.458 176.600 -0.458 0.000 0.936 20 K CA -2.220 53.864 56.287 -0.337 0.000 0.801 20 K CB 1.948 34.302 32.500 -0.243 0.000 1.139 20 K HN 0.295 nan 8.250 nan 0.000 0.424 21 P HA 0.209 nan 4.420 nan 0.000 0.278 21 P C -1.388 175.865 177.300 -0.078 0.000 1.266 21 P CA -0.093 62.995 63.100 -0.020 0.000 0.807 21 P CB 1.192 32.957 31.700 0.108 0.000 1.094 22 D N -1.365 119.019 120.400 -0.027 0.000 2.692 22 D HA 0.099 4.740 4.640 0.001 0.000 0.303 22 D C 0.823 177.135 176.300 0.019 0.000 1.278 22 D CA -0.731 53.252 54.000 -0.030 0.000 0.852 22 D CB 0.977 41.728 40.800 -0.082 0.000 1.375 22 D HN 0.248 nan 8.370 nan 0.000 0.453 23 R N -0.168 120.346 120.500 0.022 0.000 2.094 23 R HA -0.142 4.198 4.340 0.001 0.000 0.239 23 R C 1.402 177.717 176.300 0.025 0.000 1.137 23 R CA 2.584 58.712 56.100 0.046 0.000 0.943 23 R CB -0.837 29.500 30.300 0.061 0.000 0.850 23 R HN 0.632 nan 8.270 nan 0.000 0.433 24 T N -0.392 114.138 114.554 -0.041 0.000 3.439 24 T HA -0.007 4.344 4.350 0.001 0.000 0.251 24 T C 0.385 174.705 174.700 -0.633 0.000 1.108 24 T CA 0.577 62.510 62.100 -0.279 0.000 0.982 24 T CB -0.838 67.855 68.868 -0.291 0.000 1.024 24 T HN 0.773 nan 8.240 nan 0.000 0.573 25 H N -1.491 117.576 119.070 -0.005 0.000 3.427 25 H HA -0.203 4.354 4.556 0.001 0.000 0.265 25 H C -0.476 174.857 175.328 0.008 0.000 1.033 25 H CA 1.235 57.283 56.048 0.000 0.000 1.207 25 H CB -2.849 26.904 29.762 -0.015 0.000 1.286 25 H HN 0.429 nan 8.280 nan 0.000 0.320 26 T N 1.047 115.539 114.554 -0.103 0.000 2.749 26 T HA 0.576 4.927 4.350 0.001 0.000 0.287 26 T C 1.175 175.963 174.700 0.146 0.000 0.970 26 T CA -0.147 61.968 62.100 0.026 0.000 0.980 26 T CB 1.331 70.090 68.868 -0.182 0.000 0.924 26 T HN 0.767 nan 8.240 nan 0.000 0.456 27 G N 2.860 111.762 108.800 0.171 0.000 2.562 27 G HA2 0.409 4.370 3.960 0.001 0.000 0.233 27 G HA3 0.409 4.370 3.960 0.001 0.000 0.233 27 G C 0.208 174.965 174.900 -0.238 0.000 1.266 27 G CA -0.255 44.843 45.100 -0.003 0.000 0.852 27 G HN 0.807 nan 8.290 nan 0.000 0.581 28 T N -1.857 112.249 114.554 -0.746 0.000 2.901 28 T HA 0.569 4.920 4.350 0.001 0.000 0.293 28 T C -1.228 172.994 174.700 -0.796 0.000 1.084 28 T CA -0.845 60.900 62.100 -0.591 0.000 1.008 28 T CB 1.724 70.264 68.868 -0.546 0.000 1.170 28 T HN 0.376 nan 8.240 nan 0.000 0.509 29 Y N 0.771 120.871 120.300 -0.333 0.000 2.328 29 Y HA 0.648 5.198 4.550 0.001 0.000 0.337 29 Y C 0.621 176.421 175.900 -0.167 0.000 0.966 29 Y CA -0.273 57.703 58.100 -0.206 0.000 1.136 29 Y CB 2.017 40.403 38.460 -0.124 0.000 1.170 29 Y HN 0.908 nan 8.280 nan 0.000 0.470 30 S N 5.248 120.933 115.700 -0.025 0.000 2.570 30 S HA 0.865 5.335 4.470 0.001 0.000 0.286 30 S C -1.035 173.498 174.600 -0.113 0.000 1.099 30 S CA -0.593 57.598 58.200 -0.014 0.000 0.913 30 S CB 0.716 63.924 63.200 0.013 0.000 1.085 30 S HN 0.634 nan 8.310 nan 0.000 0.480 31 I N 0.388 120.926 120.570 -0.054 0.000 2.934 31 I HA 0.829 4.999 4.170 0.001 0.000 0.306 31 I C -1.772 174.442 176.117 0.162 0.000 1.110 31 I CA -1.138 60.134 61.300 -0.047 0.000 1.019 31 I CB 2.106 40.020 38.000 -0.142 0.000 1.227 31 I HN 0.619 nan 8.210 nan 0.000 0.434 32 F N 3.505 123.482 119.950 0.045 0.000 2.507 32 F HA 0.787 5.315 4.527 0.001 0.000 0.328 32 F C 0.177 176.036 175.800 0.099 0.000 1.136 32 F CA -0.005 58.044 58.000 0.081 0.000 0.930 32 F CB 1.525 40.583 39.000 0.097 0.000 1.166 32 F HN 1.022 nan 8.300 nan 0.000 0.436 33 G N 4.057 112.570 108.800 -0.479 0.000 3.439 33 G HA2 0.159 4.120 3.960 0.001 0.000 0.684 33 G HA3 0.159 4.120 3.960 0.001 0.000 0.684 33 G C -1.670 173.235 174.900 0.008 0.000 1.005 33 G CA -0.186 44.714 45.100 -0.333 0.000 0.837 33 G HN 1.397 nan 8.290 nan 0.000 0.470 34 H N 0.608 119.652 119.070 -0.043 0.000 3.037 34 H HA 0.777 5.334 4.556 0.001 0.000 0.336 34 H C -0.860 174.523 175.328 0.092 0.000 1.323 34 H CA -0.258 55.813 56.048 0.039 0.000 1.159 34 H CB 1.908 31.707 29.762 0.062 0.000 1.882 34 H HN 0.747 nan 8.280 nan 0.000 0.535 35 Q N 2.860 122.357 119.800 -0.506 0.000 2.340 35 Q HA 0.545 4.886 4.340 0.001 0.000 0.276 35 Q C -1.652 174.173 176.000 -0.291 0.000 1.048 35 Q CA -0.887 54.761 55.803 -0.259 0.000 0.832 35 Q CB 2.157 30.772 28.738 -0.204 0.000 1.373 35 Q HN 0.682 nan 8.270 nan 0.000 0.409 36 M N 2.168 121.714 119.600 -0.089 0.000 2.518 36 M HA 0.572 5.052 4.480 0.001 0.000 0.300 36 M C -0.983 175.264 176.300 -0.087 0.000 1.175 36 M CA -0.731 54.540 55.300 -0.048 0.000 0.890 36 M CB 2.935 35.662 32.600 0.212 0.000 1.710 36 M HN 0.463 nan 8.290 nan 0.000 0.453 37 R N 1.464 121.845 120.500 -0.197 0.000 2.561 37 R HA 0.718 5.058 4.340 0.001 0.000 0.297 37 R C -2.163 173.971 176.300 -0.276 0.000 0.969 37 R CA -0.295 55.717 56.100 -0.147 0.000 0.879 37 R CB 1.461 31.679 30.300 -0.137 0.000 1.178 37 R HN 0.585 nan 8.270 nan 0.000 0.445 38 F N 1.991 121.965 119.950 0.040 0.000 2.518 38 F HA 0.233 4.761 4.527 0.001 0.000 0.323 38 F C -0.141 175.717 175.800 0.096 0.000 1.129 38 F CA -0.805 57.253 58.000 0.097 0.000 0.920 38 F CB 1.946 41.055 39.000 0.180 0.000 1.160 38 F HN 0.398 nan 8.300 nan 0.000 0.440 39 D N 4.336 124.852 120.400 0.194 0.000 2.365 39 D HA 0.187 4.828 4.640 0.001 0.000 0.237 39 D C 0.798 177.218 176.300 0.200 0.000 1.190 39 D CA 0.076 54.172 54.000 0.160 0.000 0.867 39 D CB 0.923 41.781 40.800 0.095 0.000 1.050 39 D HN 0.578 nan 8.370 nan 0.000 0.491 40 L N 2.764 124.119 121.223 0.219 0.000 2.633 40 L HA -0.096 4.245 4.340 0.001 0.000 0.235 40 L C 2.014 179.006 176.870 0.203 0.000 1.163 40 L CA 0.483 55.468 54.840 0.243 0.000 0.859 40 L CB -0.302 41.929 42.059 0.286 0.000 0.973 40 L HN 0.344 nan 8.230 nan 0.000 0.451 41 S N -1.952 113.835 115.700 0.145 0.000 2.524 41 S HA 0.046 4.517 4.470 0.001 0.000 0.216 41 S C 1.743 176.411 174.600 0.113 0.000 0.987 41 S CA -0.271 57.997 58.200 0.113 0.000 0.909 41 S CB 0.140 63.388 63.200 0.081 0.000 0.781 41 S HN 0.246 nan 8.310 nan 0.000 0.521 42 K N 1.405 121.878 120.400 0.122 0.000 2.243 42 K HA 0.365 4.686 4.320 0.001 0.000 0.201 42 K C 1.170 177.843 176.600 0.121 0.000 1.051 42 K CA 0.864 57.216 56.287 0.108 0.000 0.970 42 K CB -0.095 32.466 32.500 0.102 0.000 0.755 42 K HN 0.545 nan 8.250 nan 0.000 0.465 43 G N 0.564 109.455 108.800 0.151 0.000 2.336 43 G HA2 0.141 4.102 3.960 0.001 0.000 0.300 43 G HA3 0.141 4.102 3.960 0.001 0.000 0.300 43 G C -1.941 173.061 174.900 0.170 0.000 1.375 43 G CA -1.047 44.148 45.100 0.158 0.000 0.885 43 G HN -0.012 nan 8.290 nan 0.000 0.599 44 F N 2.974 122.928 119.950 0.006 0.000 2.445 44 F HA 0.530 5.057 4.527 0.001 0.000 0.359 44 F C -1.178 174.571 175.800 -0.086 0.000 1.101 44 F CA -2.277 55.673 58.000 -0.084 0.000 1.177 44 F CB 1.590 40.447 39.000 -0.237 0.000 1.110 44 F HN 0.157 nan 8.300 nan 0.000 0.522 45 P HA -0.035 nan 4.420 nan 0.000 0.262 45 P C -0.512 176.494 177.300 -0.490 0.000 1.647 45 P CA 0.148 62.959 63.100 -0.482 0.000 0.865 45 P CB -0.195 31.141 31.700 -0.606 0.000 1.834 46 L N 1.337 122.376 121.223 -0.305 0.000 2.260 46 L HA 0.188 4.529 4.340 0.001 0.000 0.289 46 L C 0.406 177.251 176.870 -0.041 0.000 1.057 46 L CA -0.701 54.002 54.840 -0.229 0.000 0.811 46 L CB 0.188 42.023 42.059 -0.372 0.000 1.184 46 L HN 0.018 nan 8.230 nan 0.000 0.429 47 L N 4.633 125.826 121.223 -0.050 0.000 2.615 47 L HA -0.038 4.303 4.340 0.001 0.000 0.284 47 L C 1.363 178.356 176.870 0.206 0.000 1.237 47 L CA 0.620 55.486 54.840 0.044 0.000 0.905 47 L CB -0.033 41.996 42.059 -0.049 0.000 1.149 47 L HN 0.816 nan 8.230 nan 0.000 0.499 48 T N -3.666 110.991 114.554 0.170 0.000 3.037 48 T HA -0.066 4.285 4.350 0.001 0.000 0.251 48 T C 1.470 176.243 174.700 0.122 0.000 1.079 48 T CA 0.494 62.689 62.100 0.159 0.000 1.067 48 T CB -0.158 68.799 68.868 0.149 0.000 0.948 48 T HN 0.740 nan 8.240 nan 0.000 0.496 49 T N 0.440 115.006 114.554 0.019 0.000 3.215 49 T HA 0.231 4.582 4.350 0.001 0.000 0.254 49 T C 0.188 174.859 174.700 -0.048 0.000 1.149 49 T CA -0.212 61.778 62.100 -0.182 0.000 1.042 49 T CB -0.798 67.977 68.868 -0.155 0.000 0.966 49 T HN 0.772 nan 8.240 nan 0.000 0.534 50 K N -0.741 119.704 120.400 0.075 0.000 2.633 50 K HA 0.267 4.587 4.320 0.001 0.000 0.268 50 K C -1.297 175.364 176.600 0.101 0.000 1.005 50 K CA -0.821 55.528 56.287 0.104 0.000 0.976 50 K CB 0.419 32.978 32.500 0.099 0.000 1.372 50 K HN -0.049 nan 8.250 nan 0.000 0.420 51 K N 2.646 123.102 120.400 0.094 0.000 2.453 51 K HA 0.180 4.501 4.320 0.001 0.000 0.280 51 K C -0.905 175.767 176.600 0.119 0.000 1.045 51 K CA -0.180 56.176 56.287 0.115 0.000 1.059 51 K CB 0.452 32.992 32.500 0.066 0.000 0.901 51 K HN 0.466 nan 8.250 nan 0.000 0.475 52 V N 7.227 127.233 119.914 0.154 0.000 2.540 52 V HA 0.279 4.399 4.120 0.001 0.000 0.302 52 V C -2.289 173.768 176.094 -0.061 0.000 1.035 52 V CA -2.071 60.190 62.300 -0.065 0.000 0.873 52 V CB 1.713 33.396 31.823 -0.234 0.000 0.992 52 V HN 0.777 nan 8.190 nan 0.000 0.428 53 P HA 0.170 nan 4.420 nan 0.000 0.271 53 P C 0.352 177.638 177.300 -0.024 0.000 1.380 53 P CA -0.154 62.954 63.100 0.013 0.000 0.992 53 P CB 0.143 31.917 31.700 0.124 0.000 1.230 54 F N 3.693 123.526 119.950 -0.194 0.000 2.134 54 F HA -0.095 4.432 4.527 0.001 0.000 0.299 54 F C 2.262 177.984 175.800 -0.130 0.000 1.097 54 F CA 2.199 60.067 58.000 -0.220 0.000 1.264 54 F CB -1.027 37.818 39.000 -0.258 0.000 1.001 54 F HN 0.332 nan 8.300 nan 0.000 0.479 55 G N 0.907 109.700 108.800 -0.013 0.000 2.513 55 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 55 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 55 G C 1.835 176.662 174.900 -0.121 0.000 1.160 55 G CA 1.257 46.296 45.100 -0.101 0.000 0.767 55 G HN 0.418 nan 8.290 nan 0.000 0.571 56 L N -0.053 121.165 121.223 -0.009 0.000 2.083 56 L HA -0.032 4.309 4.340 0.001 0.000 0.209 56 L C 2.919 179.806 176.870 0.028 0.000 1.083 56 L CA 0.859 55.736 54.840 0.062 0.000 0.752 56 L CB -0.527 41.696 42.059 0.273 0.000 0.899 56 L HN 0.274 nan 8.230 nan 0.000 0.433 57 I N -0.175 120.377 120.570 -0.030 0.000 2.163 57 I HA -0.284 3.887 4.170 0.001 0.000 0.240 57 I C 2.755 178.703 176.117 -0.282 0.000 1.081 57 I CA 1.199 62.446 61.300 -0.088 0.000 1.353 57 I CB -0.308 37.613 38.000 -0.131 0.000 1.054 57 I HN 0.225 nan 8.210 nan 0.000 0.407 58 K N 1.061 121.141 120.400 -0.534 0.000 2.009 58 K HA -0.220 4.101 4.320 0.001 0.000 0.210 58 K C 2.404 178.819 176.600 -0.308 0.000 1.049 58 K CA 2.281 58.251 56.287 -0.529 0.000 0.929 58 K CB -0.097 31.996 32.500 -0.677 0.000 0.714 58 K HN 0.393 nan 8.250 nan 0.000 0.440 59 S N 0.631 116.164 115.700 -0.278 0.000 2.353 59 S HA -0.229 4.241 4.470 0.001 0.000 0.222 59 S C 1.995 176.512 174.600 -0.139 0.000 1.035 59 S CA 1.545 59.595 58.200 -0.250 0.000 1.025 59 S CB -0.533 62.469 63.200 -0.329 0.000 0.902 59 S HN 0.432 nan 8.310 nan 0.000 0.440 60 E N 0.576 120.666 120.200 -0.184 0.000 2.070 60 E HA -0.193 4.158 4.350 0.001 0.000 0.197 60 E C 2.075 178.367 176.600 -0.514 0.000 1.004 60 E CA 1.425 57.653 56.400 -0.287 0.000 0.805 60 E CB -0.227 29.370 29.700 -0.172 0.000 0.744 60 E HN 0.454 nan 8.360 nan 0.000 0.451 61 L N 1.024 122.057 121.223 -0.316 0.000 2.017 61 L HA -0.172 4.169 4.340 0.001 0.000 0.208 61 L C 2.269 179.071 176.870 -0.114 0.000 1.073 61 L CA 1.492 56.227 54.840 -0.176 0.000 0.745 61 L CB -0.552 41.461 42.059 -0.078 0.000 0.894 61 L HN 0.223 nan 8.230 nan 0.000 0.432 62 L N -2.268 118.866 121.223 -0.149 0.000 2.042 62 L HA -0.270 4.070 4.340 0.001 0.000 0.210 62 L C 2.415 179.006 176.870 -0.466 0.000 1.076 62 L CA 1.689 56.392 54.840 -0.228 0.000 0.749 62 L CB -0.863 41.072 42.059 -0.207 0.000 0.893 62 L HN 0.500 nan 8.230 nan 0.000 0.432 63 W N 0.790 121.708 121.300 -0.637 0.000 2.321 63 W HA -0.274 4.386 4.660 0.001 0.000 0.306 63 W C 2.293 178.554 176.519 -0.430 0.000 1.217 63 W CA 1.514 58.406 57.345 -0.755 0.000 1.257 63 W CB -0.414 28.728 29.460 -0.530 0.000 1.145 63 W HN -0.008 nan 8.180 nan 0.000 0.509 64 F N 0.242 120.061 119.950 -0.219 0.000 2.031 64 F HA -0.219 4.309 4.527 0.001 0.000 0.295 64 F C 2.472 178.152 175.800 -0.201 0.000 1.133 64 F CA 1.654 59.399 58.000 -0.426 0.000 1.188 64 F CB -1.644 37.002 39.000 -0.589 0.000 0.974 64 F HN -0.197 nan 8.300 nan 0.000 0.473 65 L N -0.702 120.683 121.223 0.270 0.000 2.089 65 L HA -0.319 4.021 4.340 0.001 0.000 0.213 65 L C 2.408 179.435 176.870 0.260 0.000 1.079 65 L CA 1.826 56.921 54.840 0.424 0.000 0.758 65 L CB -1.092 41.291 42.059 0.541 0.000 0.891 65 L HN 0.357 nan 8.230 nan 0.000 0.433 66 H N -0.499 118.548 119.070 -0.038 0.000 2.518 66 H HA -0.077 4.480 4.556 0.001 0.000 0.289 66 H C 1.699 176.892 175.328 -0.224 0.000 1.051 66 H CA 0.195 56.156 56.048 -0.145 0.000 1.280 66 H CB 0.062 29.666 29.762 -0.262 0.000 1.380 66 H HN 0.589 nan 8.280 nan 0.000 0.566 67 G N 1.226 109.948 108.800 -0.131 0.000 2.136 67 G HA2 -0.249 3.712 3.960 0.001 0.000 0.242 67 G HA3 -0.249 3.712 3.960 0.001 0.000 0.242 67 G C -0.154 174.570 174.900 -0.295 0.000 0.989 67 G CA 0.239 45.223 45.100 -0.193 0.000 0.682 67 G HN 0.409 nan 8.290 nan 0.000 0.522 68 D N 0.179 120.304 120.400 -0.459 0.000 2.372 68 D HA 0.471 5.112 4.640 0.001 0.000 0.243 68 D C 1.572 177.368 176.300 -0.840 0.000 1.121 68 D CA 1.144 54.785 54.000 -0.599 0.000 0.898 68 D CB 0.865 41.182 40.800 -0.804 0.000 1.202 68 D HN 0.374 nan 8.370 nan 0.000 0.428 69 T N -1.033 113.246 114.554 -0.459 0.000 3.192 69 T HA 0.110 4.461 4.350 0.001 0.000 0.295 69 T C 0.292 175.039 174.700 0.078 0.000 0.947 69 T CA -0.647 61.256 62.100 -0.329 0.000 0.916 69 T CB 0.151 68.903 68.868 -0.193 0.000 1.169 69 T HN 0.196 nan 8.240 nan 0.000 0.540 70 N N 1.662 120.508 118.700 0.244 0.000 2.424 70 N HA 0.291 5.031 4.740 0.001 0.000 0.271 70 N C 0.924 176.762 175.510 0.547 0.000 0.985 70 N CA -0.540 52.732 53.050 0.369 0.000 0.921 70 N CB 1.099 39.720 38.487 0.223 0.000 1.149 70 N HN -0.101 nan 8.380 nan 0.000 0.492 71 I N 3.391 124.186 120.570 0.375 0.000 2.236 71 I HA -0.286 3.885 4.170 0.001 0.000 0.249 71 I C 2.459 178.662 176.117 0.144 0.000 1.102 71 I CA 1.067 62.493 61.300 0.210 0.000 1.365 71 I CB -0.794 37.369 38.000 0.273 0.000 1.051 71 I HN 0.692 nan 8.210 nan 0.000 0.420 72 R N 0.478 121.084 120.500 0.178 0.000 2.133 72 R HA -0.293 4.048 4.340 0.001 0.000 0.245 72 R C 2.524 178.908 176.300 0.139 0.000 1.137 72 R CA 2.356 58.533 56.100 0.128 0.000 0.947 72 R CB -0.777 29.602 30.300 0.131 0.000 0.865 72 R HN 0.272 nan 8.270 nan 0.000 0.437 73 F N 1.167 121.177 119.950 0.101 0.000 2.091 73 F HA -0.238 4.289 4.527 0.001 0.000 0.299 73 F C 1.901 177.737 175.800 0.059 0.000 1.103 73 F CA 1.842 59.923 58.000 0.135 0.000 1.228 73 F CB -0.281 38.906 39.000 0.312 0.000 0.984 73 F HN 0.033 nan 8.300 nan 0.000 0.477 74 L N -0.092 121.122 121.223 -0.014 0.000 1.994 74 L HA -0.262 4.079 4.340 0.001 0.000 0.208 74 L C 2.549 179.284 176.870 -0.226 0.000 1.071 74 L CA 1.502 56.209 54.840 -0.221 0.000 0.745 74 L CB -1.052 40.757 42.059 -0.417 0.000 0.892 74 L HN 0.239 nan 8.230 nan 0.000 0.431 75 L N -0.458 120.649 121.223 -0.193 0.000 2.043 75 L HA -0.280 4.060 4.340 0.001 0.000 0.212 75 L C 2.639 179.372 176.870 -0.228 0.000 1.075 75 L CA 1.356 56.054 54.840 -0.236 0.000 0.752 75 L CB -0.606 41.403 42.059 -0.083 0.000 0.891 75 L HN 0.404 nan 8.230 nan 0.000 0.432 76 Q N -0.420 119.241 119.800 -0.231 0.000 2.443 76 Q HA -0.196 4.144 4.340 0.001 0.000 0.213 76 Q C 0.596 176.249 176.000 -0.579 0.000 0.982 76 Q CA 1.242 56.832 55.803 -0.356 0.000 0.894 76 Q CB 0.125 28.640 28.738 -0.372 0.000 0.947 76 Q HN 0.624 nan 8.270 nan 0.000 0.480 77 H N -1.668 117.192 119.070 -0.350 0.000 2.649 77 H HA 0.332 4.888 4.556 0.001 0.000 0.258 77 H C -0.490 174.686 175.328 -0.253 0.000 1.165 77 H CA -0.238 55.620 56.048 -0.316 0.000 1.006 77 H CB 0.708 30.226 29.762 -0.406 0.000 1.743 77 H HN 0.115 nan 8.280 nan 0.000 0.609 78 R N -0.073 120.310 120.500 -0.195 0.000 3.875 78 R HA -0.195 4.146 4.340 0.001 0.000 0.321 78 R C -0.375 175.742 176.300 -0.305 0.000 1.196 78 R CA 0.553 56.518 56.100 -0.225 0.000 0.868 78 R CB -1.816 28.440 30.300 -0.072 0.000 1.333 78 R HN 0.242 nan 8.270 nan 0.000 0.522 79 N N 0.764 119.266 118.700 -0.330 0.000 2.462 79 N HA 0.068 4.809 4.740 0.001 0.000 0.242 79 N C -0.076 175.245 175.510 -0.316 0.000 1.010 79 N CA -0.121 52.787 53.050 -0.237 0.000 0.939 79 N CB 0.527 38.912 38.487 -0.171 0.000 1.127 79 N HN 0.228 nan 8.380 nan 0.000 0.509 80 H N 3.941 123.016 119.070 0.008 0.000 2.542 80 H HA 0.198 4.755 4.556 0.001 0.000 0.283 80 H C 1.547 176.895 175.328 0.034 0.000 1.059 80 H CA -0.137 55.928 56.048 0.028 0.000 1.162 80 H CB 0.879 30.648 29.762 0.012 0.000 1.539 80 H HN 0.545 nan 8.280 nan 0.000 0.543 81 I N -0.435 120.189 120.570 0.090 0.000 2.118 81 I HA -0.300 3.870 4.170 0.001 0.000 0.241 81 I C 1.579 177.679 176.117 -0.028 0.000 1.070 81 I CA 1.789 63.078 61.300 -0.018 0.000 1.327 81 I CB -0.190 37.752 38.000 -0.096 0.000 1.034 81 I HN 0.260 nan 8.210 nan 0.000 0.405 82 W N 1.013 122.379 121.300 0.109 0.000 3.180 82 W HA -0.007 4.653 4.660 0.001 0.000 0.254 82 W C 1.906 178.603 176.519 0.297 0.000 1.318 82 W CA -0.051 57.455 57.345 0.267 0.000 1.608 82 W CB -0.569 29.007 29.460 0.195 0.000 1.124 82 W HN 0.099 nan 8.180 nan 0.000 0.694 83 D N 0.690 121.310 120.400 0.367 0.000 2.154 83 D HA -0.301 4.339 4.640 0.001 0.000 0.190 83 D C 1.891 178.348 176.300 0.261 0.000 1.003 83 D CA 1.846 56.050 54.000 0.340 0.000 0.849 83 D CB -0.757 40.193 40.800 0.250 0.000 0.942 83 D HN 0.234 nan 8.370 nan 0.000 0.446 84 E N -0.286 119.967 120.200 0.088 0.000 2.169 84 E HA -0.222 4.128 4.350 0.001 0.000 0.202 84 E C 2.004 178.617 176.600 0.022 0.000 1.016 84 E CA 1.360 57.747 56.400 -0.021 0.000 0.817 84 E CB -0.243 29.280 29.700 -0.296 0.000 0.736 84 E HN 0.507 nan 8.360 nan 0.000 0.462 85 W N -0.048 121.457 121.300 0.342 0.000 2.494 85 W HA 0.134 4.795 4.660 0.001 0.000 0.286 85 W C 2.606 179.305 176.519 0.300 0.000 1.218 85 W CA 0.498 58.041 57.345 0.329 0.000 1.313 85 W CB -0.333 29.347 29.460 0.366 0.000 1.105 85 W HN 0.086 nan 8.180 nan 0.000 0.561 86 A N -0.237 122.898 122.820 0.524 0.000 2.014 86 A HA -0.134 4.186 4.320 0.001 0.000 0.218 86 A C 1.711 179.374 177.584 0.131 0.000 1.163 86 A CA 1.137 53.441 52.037 0.447 0.000 0.652 86 A CB -1.005 18.365 19.000 0.618 0.000 0.808 86 A HN 0.365 nan 8.150 nan 0.000 0.449 87 F N 0.627 120.413 119.950 -0.274 0.000 2.098 87 F HA -0.065 4.462 4.527 0.001 0.000 0.294 87 F C 2.146 177.738 175.800 -0.347 0.000 1.107 87 F CA 1.922 59.505 58.000 -0.694 0.000 1.234 87 F CB -0.304 38.349 39.000 -0.579 0.000 1.002 87 F HN 0.373 nan 8.300 nan 0.000 0.472 88 E N 0.482 120.738 120.200 0.093 0.000 2.114 88 E HA -0.337 4.014 4.350 0.001 0.000 0.199 88 E C 2.301 178.898 176.600 -0.005 0.000 1.008 88 E CA 1.779 58.276 56.400 0.162 0.000 0.810 88 E CB -0.224 29.716 29.700 0.401 0.000 0.739 88 E HN 0.453 nan 8.360 nan 0.000 0.456 89 K N -0.341 120.106 120.400 0.077 0.000 2.001 89 K HA -0.194 4.127 4.320 0.001 0.000 0.208 89 K C 1.979 178.597 176.600 0.030 0.000 1.048 89 K CA 1.545 57.904 56.287 0.120 0.000 0.932 89 K CB -0.406 32.247 32.500 0.256 0.000 0.715 89 K HN 0.238 nan 8.250 nan 0.000 0.437 90 W N 1.175 122.271 121.300 -0.340 0.000 2.358 90 W HA -0.164 4.496 4.660 0.001 0.000 0.303 90 W C 1.506 177.643 176.519 -0.637 0.000 1.208 90 W CA 0.910 57.871 57.345 -0.640 0.000 1.274 90 W CB -0.508 28.527 29.460 -0.709 0.000 1.138 90 W HN -0.151 nan 8.180 nan 0.000 0.515 91 V N 1.275 120.568 119.914 -1.035 0.000 2.568 91 V HA -0.280 3.840 4.120 0.001 0.000 0.253 91 V C 2.147 177.811 176.094 -0.717 0.000 1.072 91 V CA 2.213 63.638 62.300 -1.459 0.000 1.084 91 V CB -0.756 30.217 31.823 -1.417 0.000 0.676 91 V HN 0.013 nan 8.190 nan 0.000 0.469 92 K N 0.133 120.308 120.400 -0.375 0.000 2.305 92 K HA 0.106 4.426 4.320 0.001 0.000 0.199 92 K C 1.195 177.728 176.600 -0.112 0.000 1.047 92 K CA 0.220 56.410 56.287 -0.160 0.000 0.976 92 K CB -0.144 32.325 32.500 -0.052 0.000 0.765 92 K HN 0.389 nan 8.250 nan 0.000 0.474 93 S N 1.762 117.384 115.700 -0.131 0.000 2.546 93 S HA -0.061 4.409 4.470 0.001 0.000 0.290 93 S C 0.782 175.337 174.600 -0.075 0.000 1.290 93 S CA -0.310 57.884 58.200 -0.009 0.000 1.069 93 S CB 0.442 63.715 63.200 0.122 0.000 0.846 93 S HN 0.371 nan 8.310 nan 0.000 0.495 94 D N 3.878 124.273 120.400 -0.009 0.000 2.221 94 D HA -0.192 4.448 4.640 0.001 0.000 0.204 94 D C 1.238 177.420 176.300 -0.198 0.000 0.982 94 D CA 1.471 55.441 54.000 -0.050 0.000 0.857 94 D CB -0.429 40.400 40.800 0.047 0.000 0.934 94 D HN 0.827 nan 8.370 nan 0.000 0.475 95 E N -0.958 119.210 120.200 -0.054 0.000 2.204 95 E HA -0.148 4.202 4.350 0.001 0.000 0.194 95 E C 0.105 176.526 176.600 -0.298 0.000 0.989 95 E CA 0.191 56.590 56.400 -0.002 0.000 0.824 95 E CB -0.272 29.620 29.700 0.319 0.000 0.756 95 E HN 0.407 nan 8.360 nan 0.000 0.477 96 Y N 1.714 121.654 120.300 -0.600 0.000 2.544 96 Y HA -0.051 4.500 4.550 0.001 0.000 0.330 96 Y C -0.462 174.925 175.900 -0.854 0.000 1.136 96 Y CA 0.121 57.713 58.100 -0.846 0.000 1.417 96 Y CB 0.303 38.027 38.460 -1.227 0.000 1.229 96 Y HN -0.015 nan 8.280 nan 0.000 0.532 97 H N 5.467 124.045 119.070 -0.821 0.000 2.808 97 H HA 0.466 5.022 4.556 0.001 0.000 0.268 97 H C 0.032 174.927 175.328 -0.722 0.000 1.306 97 H CA -0.113 55.558 56.048 -0.629 0.000 1.565 97 H CB 0.723 30.329 29.762 -0.259 0.000 1.632 97 H HN 0.918 nan 8.280 nan 0.000 0.525 98 G N 1.624 109.859 108.800 -0.943 0.000 2.650 98 G HA2 0.373 4.334 3.960 0.001 0.000 0.310 98 G HA3 0.373 4.334 3.960 0.001 0.000 0.310 98 G C -2.653 172.091 174.900 -0.260 0.000 1.270 98 G CA -1.099 43.687 45.100 -0.524 0.000 0.810 98 G HN 0.108 nan 8.290 nan 0.000 0.493 99 P HA 0.118 nan 4.420 nan 0.000 0.266 99 P C 0.510 177.921 177.300 0.185 0.000 1.193 99 P CA -0.135 63.021 63.100 0.094 0.000 0.770 99 P CB 0.673 32.444 31.700 0.119 0.000 0.836 100 D N 1.684 122.187 120.400 0.171 0.000 2.191 100 D HA -0.263 4.378 4.640 0.001 0.000 0.190 100 D C 1.233 177.666 176.300 0.221 0.000 1.007 100 D CA 1.653 55.756 54.000 0.170 0.000 0.865 100 D CB -0.145 40.734 40.800 0.132 0.000 0.929 100 D HN 0.296 nan 8.370 nan 0.000 0.447 101 M N -0.937 118.875 119.600 0.352 0.000 2.813 101 M HA -0.235 4.245 4.480 0.001 0.000 0.158 101 M C 0.113 176.663 176.300 0.416 0.000 0.678 101 M CA 1.175 56.720 55.300 0.409 0.000 0.585 101 M CB -2.164 30.508 32.600 0.121 0.000 2.137 101 M HN 0.194 nan 8.290 nan 0.000 0.323 102 T N -2.306 112.377 114.554 0.215 0.000 2.940 102 T HA 0.338 4.688 4.350 0.001 0.000 0.309 102 T C 0.784 175.476 174.700 -0.013 0.000 1.056 102 T CA 0.068 62.227 62.100 0.097 0.000 1.137 102 T CB 0.920 69.786 68.868 -0.003 0.000 0.976 102 T HN 0.369 nan 8.240 nan 0.000 0.547 103 D N 0.480 120.781 120.400 -0.166 0.000 2.860 103 D HA -0.228 4.412 4.640 0.001 0.000 0.229 103 D C 0.645 176.709 176.300 -0.394 0.000 1.169 103 D CA 1.166 54.889 54.000 -0.462 0.000 0.737 103 D CB -1.513 38.971 40.800 -0.526 0.000 1.080 103 D HN 0.775 nan 8.370 nan 0.000 0.424 104 F N -1.952 117.956 119.950 -0.070 0.000 2.176 104 F HA -0.170 4.358 4.527 0.001 0.000 0.301 104 F C 2.222 177.900 175.800 -0.203 0.000 1.071 104 F CA 1.477 59.480 58.000 0.004 0.000 1.289 104 F CB -1.150 37.850 39.000 0.001 0.000 1.028 104 F HN 0.041 nan 8.300 nan 0.000 0.494 105 G N -0.018 108.484 108.800 -0.496 0.000 2.404 105 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 105 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 105 G C 1.376 176.271 174.900 -0.009 0.000 1.174 105 G CA 1.007 45.970 45.100 -0.228 0.000 0.780 105 G HN 0.606 nan 8.290 nan 0.000 0.537 106 H N -0.274 118.674 119.070 -0.204 0.000 2.307 106 H HA 0.047 4.603 4.556 0.001 0.000 0.303 106 H C 2.790 178.039 175.328 -0.132 0.000 1.073 106 H CA 0.872 56.854 56.048 -0.111 0.000 1.338 106 H CB 0.123 29.829 29.762 -0.094 0.000 1.389 106 H HN 0.195 nan 8.280 nan 0.000 0.503 107 R N 1.233 121.682 120.500 -0.085 0.000 2.105 107 R HA -0.141 4.200 4.340 0.001 0.000 0.239 107 R C 2.707 178.980 176.300 -0.045 0.000 1.135 107 R CA 1.614 57.530 56.100 -0.306 0.000 0.967 107 R CB 0.025 29.782 30.300 -0.905 0.000 0.861 107 R HN 0.351 nan 8.270 nan 0.000 0.442 108 S N -0.482 115.333 115.700 0.192 0.000 2.371 108 S HA -0.171 4.300 4.470 0.001 0.000 0.224 108 S C 1.955 176.636 174.600 0.135 0.000 1.029 108 S CA 0.708 59.069 58.200 0.269 0.000 0.978 108 S CB -0.309 62.841 63.200 -0.084 0.000 0.833 108 S HN 0.383 nan 8.310 nan 0.000 0.466 109 Q N 0.684 120.525 119.800 0.068 0.000 2.234 109 Q HA -0.026 4.315 4.340 0.001 0.000 0.206 109 Q C 0.827 176.861 176.000 0.055 0.000 0.980 109 Q CA 0.942 56.781 55.803 0.060 0.000 0.869 109 Q CB 0.058 28.812 28.738 0.026 0.000 0.912 109 Q HN 0.379 nan 8.270 nan 0.000 0.436 110 K N 0.432 120.857 120.400 0.041 0.000 2.440 110 K HA 0.128 4.448 4.320 0.001 0.000 0.206 110 K C -0.798 175.823 176.600 0.034 0.000 1.025 110 K CA 0.109 56.411 56.287 0.024 0.000 1.135 110 K CB 0.752 33.246 32.500 -0.009 0.000 0.856 110 K HN 0.006 nan 8.250 nan 0.000 0.502 111 D N 0.476 120.926 120.400 0.083 0.000 2.452 111 D HA 0.112 4.753 4.640 0.001 0.000 0.226 111 D C -2.035 174.358 176.300 0.156 0.000 1.366 111 D CA -1.478 52.590 54.000 0.112 0.000 0.986 111 D CB 1.871 42.744 40.800 0.122 0.000 1.420 111 D HN -0.193 nan 8.370 nan 0.000 0.583 112 P HA -0.178 nan 4.420 nan 0.000 0.216 112 P C 0.988 178.359 177.300 0.119 0.000 1.150 112 P CA 1.043 64.211 63.100 0.112 0.000 0.837 112 P CB 0.727 32.476 31.700 0.081 0.000 0.786 113 E N -0.632 119.641 120.200 0.121 0.000 2.122 113 E HA -0.093 4.258 4.350 0.001 0.000 0.190 113 E C 1.865 178.543 176.600 0.130 0.000 0.977 113 E CA 0.506 56.972 56.400 0.110 0.000 0.820 113 E CB -1.181 28.576 29.700 0.096 0.000 0.770 113 E HN 0.113 nan 8.360 nan 0.000 0.462 114 F N 0.903 120.878 119.950 0.041 0.000 2.134 114 F HA -0.050 4.477 4.527 0.001 0.000 0.299 114 F C 1.969 177.796 175.800 0.044 0.000 1.097 114 F CA 1.658 59.680 58.000 0.037 0.000 1.264 114 F CB -0.577 38.430 39.000 0.012 0.000 1.001 114 F HN 0.078 nan 8.300 nan 0.000 0.479 115 A N 0.182 123.036 122.820 0.057 0.000 2.131 115 A HA -0.015 4.305 4.320 0.001 0.000 0.220 115 A C 2.304 179.868 177.584 -0.032 0.000 1.158 115 A CA 1.534 53.548 52.037 -0.038 0.000 0.665 115 A CB -1.380 17.713 19.000 0.155 0.000 0.795 115 A HN 0.532 nan 8.150 nan 0.000 0.460 116 A N -0.495 122.336 122.820 0.018 0.000 1.874 116 A HA 0.109 4.429 4.320 0.001 0.000 0.214 116 A C 2.149 179.714 177.584 -0.030 0.000 1.189 116 A CA 1.429 53.498 52.037 0.054 0.000 0.615 116 A CB -0.830 18.202 19.000 0.054 0.000 0.830 116 A HN 0.442 nan 8.150 nan 0.000 0.443 117 V N -0.904 118.944 119.914 -0.111 0.000 2.343 117 V HA -0.295 3.826 4.120 0.001 0.000 0.247 117 V C 2.380 178.379 176.094 -0.158 0.000 1.051 117 V CA 2.126 64.352 62.300 -0.124 0.000 1.036 117 V CB -1.345 30.384 31.823 -0.157 0.000 0.654 117 V HN 0.661 nan 8.190 nan 0.000 0.451 118 Y N 1.735 121.723 120.300 -0.520 0.000 2.070 118 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 118 Y C 2.628 178.291 175.900 -0.395 0.000 1.148 118 Y CA 2.202 59.971 58.100 -0.550 0.000 1.125 118 Y CB -0.910 37.077 38.460 -0.788 0.000 0.975 118 Y HN 0.391 nan 8.280 nan 0.000 0.492 119 H N -1.232 117.652 119.070 -0.310 0.000 2.456 119 H HA -0.106 4.450 4.556 0.001 0.000 0.296 119 H C 2.025 177.209 175.328 -0.241 0.000 1.079 119 H CA 1.238 57.057 56.048 -0.381 0.000 1.322 119 H CB 0.055 29.696 29.762 -0.202 0.000 1.388 119 H HN 0.364 nan 8.280 nan 0.000 0.538 120 E N 1.067 121.244 120.200 -0.039 0.000 2.072 120 E HA -0.151 4.199 4.350 0.001 0.000 0.190 120 E C 2.062 178.673 176.600 0.018 0.000 0.982 120 E CA 1.029 57.424 56.400 -0.009 0.000 0.803 120 E CB 0.109 29.813 29.700 0.006 0.000 0.755 120 E HN 0.335 nan 8.360 nan 0.000 0.453 121 E N -0.589 119.632 120.200 0.037 0.000 2.150 121 E HA -0.140 4.211 4.350 0.001 0.000 0.193 121 E C 1.821 178.592 176.600 0.285 0.000 0.985 121 E CA 1.297 57.817 56.400 0.200 0.000 0.814 121 E CB -0.206 29.651 29.700 0.262 0.000 0.752 121 E HN 0.318 nan 8.360 nan 0.000 0.466 122 M N -0.049 119.550 119.600 -0.001 0.000 2.077 122 M HA 0.035 4.515 4.480 0.001 0.000 0.261 122 M C 2.045 178.386 176.300 0.069 0.000 1.070 122 M CA 1.978 57.224 55.300 -0.089 0.000 1.125 122 M CB -0.654 31.562 32.600 -0.640 0.000 1.339 122 M HN 0.101 nan 8.290 nan 0.000 0.409 123 A N -0.121 122.684 122.820 -0.026 0.000 1.917 123 A HA -0.253 4.068 4.320 0.001 0.000 0.219 123 A C 2.148 179.742 177.584 0.016 0.000 1.182 123 A CA 2.328 54.355 52.037 -0.017 0.000 0.633 123 A CB -0.852 18.122 19.000 -0.044 0.000 0.819 123 A HN 0.528 nan 8.150 nan 0.000 0.448 124 K N -0.603 119.826 120.400 0.049 0.000 1.978 124 K HA -0.173 4.148 4.320 0.001 0.000 0.214 124 K C 1.646 178.226 176.600 -0.033 0.000 1.049 124 K CA 2.047 58.345 56.287 0.019 0.000 0.939 124 K CB -0.830 31.740 32.500 0.117 0.000 0.721 124 K HN 0.388 nan 8.250 nan 0.000 0.441 125 F N 1.779 121.683 119.950 -0.077 0.000 2.063 125 F HA -0.293 4.234 4.527 0.001 0.000 0.298 125 F C 1.592 177.365 175.800 -0.045 0.000 1.109 125 F CA 2.334 60.224 58.000 -0.184 0.000 1.212 125 F CB -0.543 38.502 39.000 0.075 0.000 0.973 125 F HN 0.190 nan 8.300 nan 0.000 0.480 126 D N 0.099 120.512 120.400 0.023 0.000 2.149 126 D HA -0.210 4.431 4.640 0.001 0.000 0.198 126 D C 1.843 178.075 176.300 -0.113 0.000 0.990 126 D CA 1.770 55.741 54.000 -0.047 0.000 0.839 126 D CB -0.655 40.239 40.800 0.156 0.000 0.948 126 D HN 0.516 nan 8.370 nan 0.000 0.460 127 D N -0.348 119.979 120.400 -0.121 0.000 2.123 127 D HA -0.096 4.545 4.640 0.001 0.000 0.200 127 D C 1.995 178.179 176.300 -0.194 0.000 0.976 127 D CA 0.634 54.550 54.000 -0.141 0.000 0.831 127 D CB 0.267 40.918 40.800 -0.249 0.000 0.974 127 D HN -0.177 nan 8.370 nan 0.000 0.469 128 R N 0.193 120.474 120.500 -0.365 0.000 2.120 128 R HA -0.058 4.282 4.340 0.001 0.000 0.234 128 R C 2.088 178.242 176.300 -0.244 0.000 1.123 128 R CA 0.483 56.268 56.100 -0.524 0.000 0.975 128 R CB -0.651 28.969 30.300 -1.133 0.000 0.866 128 R HN 0.231 nan 8.270 nan 0.000 0.446 129 V N 0.882 120.686 119.914 -0.183 0.000 2.379 129 V HA -0.180 3.941 4.120 0.001 0.000 0.245 129 V C 2.401 178.512 176.094 0.029 0.000 1.044 129 V CA 1.238 63.528 62.300 -0.016 0.000 1.036 129 V CB -0.314 31.349 31.823 -0.268 0.000 0.664 129 V HN 0.227 nan 8.190 nan 0.000 0.453 130 L N -1.058 120.187 121.223 0.036 0.000 2.156 130 L HA -0.116 4.224 4.340 0.001 0.000 0.208 130 L C 2.403 179.289 176.870 0.027 0.000 1.095 130 L CA 1.410 56.289 54.840 0.065 0.000 0.770 130 L CB -0.451 41.685 42.059 0.129 0.000 0.914 130 L HN 0.488 nan 8.230 nan 0.000 0.439 131 H N -2.616 116.415 119.070 -0.066 0.000 2.460 131 H HA 0.072 4.628 4.556 0.001 0.000 0.297 131 H C 0.293 175.602 175.328 -0.032 0.000 1.023 131 H CA -0.155 55.861 56.048 -0.055 0.000 1.321 131 H CB 0.753 30.468 29.762 -0.078 0.000 1.455 131 H HN 0.087 nan 8.280 nan 0.000 0.539 132 D N 1.822 122.282 120.400 0.101 0.000 2.393 132 D HA -0.008 4.633 4.640 0.001 0.000 0.232 132 D C 0.130 176.504 176.300 0.124 0.000 1.192 132 D CA -0.081 53.976 54.000 0.095 0.000 0.882 132 D CB 0.933 41.777 40.800 0.074 0.000 1.038 132 D HN 0.128 nan 8.370 nan 0.000 0.499 133 D N 2.778 123.225 120.400 0.077 0.000 2.133 133 D HA -0.188 4.453 4.640 0.001 0.000 0.195 133 D C 1.796 178.135 176.300 0.065 0.000 0.997 133 D CA 1.445 55.481 54.000 0.059 0.000 0.840 133 D CB 0.138 40.960 40.800 0.037 0.000 0.947 133 D HN 0.547 nan 8.370 nan 0.000 0.452 134 A N -0.416 122.452 122.820 0.080 0.000 1.929 134 A HA -0.104 4.217 4.320 0.001 0.000 0.216 134 A C 2.082 179.713 177.584 0.080 0.000 1.176 134 A CA 0.739 52.815 52.037 0.065 0.000 0.628 134 A CB -0.847 18.198 19.000 0.075 0.000 0.816 134 A HN 0.254 nan 8.150 nan 0.000 0.444 135 F N 0.980 120.931 119.950 0.002 0.000 2.102 135 F HA -0.041 4.486 4.527 0.001 0.000 0.298 135 F C 2.541 178.349 175.800 0.013 0.000 1.105 135 F CA 1.000 59.020 58.000 0.033 0.000 1.239 135 F CB -0.489 38.509 39.000 -0.003 0.000 0.991 135 F HN 0.266 nan 8.300 nan 0.000 0.474 136 A N 0.708 123.589 122.820 0.103 0.000 1.849 136 A HA -0.202 4.119 4.320 0.001 0.000 0.217 136 A C 2.448 180.007 177.584 -0.041 0.000 1.202 136 A CA 2.455 54.509 52.037 0.028 0.000 0.629 136 A CB -1.760 17.280 19.000 0.066 0.000 0.834 136 A HN 0.527 nan 8.150 nan 0.000 0.447 137 A N -0.610 122.191 122.820 -0.033 0.000 1.997 137 A HA -0.263 4.057 4.320 0.001 0.000 0.221 137 A C 2.115 179.610 177.584 -0.147 0.000 1.172 137 A CA 2.531 54.534 52.037 -0.058 0.000 0.645 137 A CB -0.449 18.526 19.000 -0.042 0.000 0.813 137 A HN 0.650 nan 8.150 nan 0.000 0.454 138 K N -2.783 117.446 120.400 -0.285 0.000 2.166 138 K HA 0.014 4.334 4.320 0.001 0.000 0.201 138 K C 1.096 177.274 176.600 -0.704 0.000 1.052 138 K CA 1.126 57.077 56.287 -0.560 0.000 0.969 138 K CB -0.047 31.972 32.500 -0.802 0.000 0.761 138 K HN 0.495 nan 8.250 nan 0.000 0.459 139 Y N -1.749 118.390 120.300 -0.269 0.000 2.423 139 Y HA 0.335 4.886 4.550 0.001 0.000 0.257 139 Y C 1.747 177.678 175.900 0.051 0.000 1.087 139 Y CA -0.015 58.001 58.100 -0.140 0.000 1.258 139 Y CB 0.688 38.942 38.460 -0.343 0.000 1.237 139 Y HN 0.113 nan 8.280 nan 0.000 0.517 140 G N -0.766 108.091 108.800 0.094 0.000 2.985 140 G HA2 -0.066 3.894 3.960 0.001 0.000 0.209 140 G HA3 -0.066 3.894 3.960 0.001 0.000 0.209 140 G C -0.257 174.752 174.900 0.182 0.000 1.165 140 G CA 0.155 45.356 45.100 0.169 0.000 0.776 140 G HN 0.052 nan 8.290 nan 0.000 0.541 141 D N 0.453 120.927 120.400 0.124 0.000 2.454 141 D HA 0.295 4.935 4.640 0.001 0.000 0.225 141 D C 1.541 177.912 176.300 0.119 0.000 1.081 141 D CA -0.467 53.594 54.000 0.102 0.000 0.864 141 D CB 1.080 41.894 40.800 0.024 0.000 1.040 141 D HN -0.031 nan 8.370 nan 0.000 0.517 142 L N 2.838 124.157 121.223 0.160 0.000 2.141 142 L HA 0.025 4.366 4.340 0.001 0.000 0.209 142 L C 2.044 178.937 176.870 0.038 0.000 1.094 142 L CA 1.046 55.976 54.840 0.150 0.000 0.763 142 L CB -0.384 41.796 42.059 0.202 0.000 0.908 142 L HN 0.732 nan 8.230 nan 0.000 0.437 143 G N 0.252 109.041 108.800 -0.017 0.000 5.356 143 G HA2 -0.342 3.618 3.960 0.001 0.000 0.309 143 G HA3 -0.342 3.618 3.960 0.001 0.000 0.309 143 G C 0.242 175.071 174.900 -0.117 0.000 1.451 143 G CA 0.077 45.138 45.100 -0.066 0.000 0.978 143 G HN 0.148 nan 8.290 nan 0.000 0.771 144 L N 1.420 122.565 121.223 -0.131 0.000 2.315 144 L HA 0.718 5.058 4.340 0.001 0.000 0.278 144 L C 0.236 176.969 176.870 -0.227 0.000 1.088 144 L CA -0.547 54.182 54.840 -0.185 0.000 0.899 144 L CB 1.189 43.129 42.059 -0.197 0.000 1.277 144 L HN 0.548 nan 8.230 nan 0.000 0.431 145 V N 1.354 121.096 119.914 -0.286 0.000 3.188 145 V HA 0.303 4.423 4.120 0.001 0.000 0.305 145 V C 0.537 176.353 176.094 -0.462 0.000 1.232 145 V CA -0.410 61.648 62.300 -0.405 0.000 1.043 145 V CB 1.937 33.516 31.823 -0.407 0.000 1.068 145 V HN 0.527 nan 8.190 nan 0.000 0.439 146 Y N 3.220 123.227 120.300 -0.488 0.000 2.062 146 Y HA -0.218 4.332 4.550 0.001 0.000 0.273 146 Y C 2.443 177.824 175.900 -0.865 0.000 1.206 146 Y CA 2.874 60.457 58.100 -0.863 0.000 1.125 146 Y CB -1.229 36.221 38.460 -1.682 0.000 0.951 146 Y HN 0.831 nan 8.280 nan 0.000 0.501 147 G N -1.391 107.055 108.800 -0.590 0.000 2.503 147 G HA2 -0.343 3.617 3.960 0.001 0.000 0.221 147 G HA3 -0.343 3.617 3.960 0.001 0.000 0.221 147 G C 1.945 176.706 174.900 -0.232 0.000 1.131 147 G CA 1.540 46.385 45.100 -0.424 0.000 0.756 147 G HN 0.477 nan 8.290 nan 0.000 0.572 148 S N -0.215 115.350 115.700 -0.225 0.000 2.348 148 S HA -0.086 4.385 4.470 0.001 0.000 0.219 148 S C 2.402 177.017 174.600 0.024 0.000 1.033 148 S CA 1.565 59.701 58.200 -0.106 0.000 0.974 148 S CB -0.349 62.779 63.200 -0.121 0.000 0.868 148 S HN 0.462 nan 8.310 nan 0.000 0.459 149 Q N -0.451 119.372 119.800 0.038 0.000 2.152 149 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 149 Q C 1.798 178.124 176.000 0.544 0.000 0.985 149 Q CA 2.244 58.217 55.803 0.283 0.000 0.863 149 Q CB -0.228 28.661 28.738 0.251 0.000 0.904 149 Q HN 0.663 nan 8.270 nan 0.000 0.422 150 W N 0.203 121.607 121.300 0.174 0.000 2.444 150 W HA 0.000 4.660 4.660 0.001 0.000 0.308 150 W C 1.688 178.258 176.519 0.085 0.000 1.183 150 W CA 0.647 58.090 57.345 0.162 0.000 1.340 150 W CB -0.220 29.336 29.460 0.160 0.000 1.138 150 W HN 0.030 nan 8.180 nan 0.000 0.510 151 R N -0.202 120.461 120.500 0.272 0.000 2.393 151 R HA 0.449 4.789 4.340 0.001 0.000 0.244 151 R C -0.057 176.249 176.300 0.010 0.000 0.920 151 R CA 0.490 56.631 56.100 0.068 0.000 1.076 151 R CB 0.199 30.470 30.300 -0.048 0.000 1.119 151 R HN 0.002 nan 8.270 nan 0.000 0.524 152 A N 0.718 123.574 122.820 0.059 0.000 2.642 152 A HA 0.062 4.382 4.320 0.001 0.000 0.261 152 A C -1.537 176.053 177.584 0.010 0.000 1.335 152 A CA -0.709 51.308 52.037 -0.033 0.000 1.073 152 A CB -0.201 18.730 19.000 -0.115 0.000 1.369 152 A HN 0.358 nan 8.150 nan 0.000 0.706 153 W N 4.020 125.257 121.300 -0.105 0.000 2.387 153 W HA 0.404 5.065 4.660 0.001 0.000 0.310 153 W C -0.693 175.765 176.519 -0.101 0.000 1.181 153 W CA 0.188 57.504 57.345 -0.048 0.000 1.333 153 W CB 0.179 29.637 29.460 -0.003 0.000 1.286 153 W HN 0.689 nan 8.180 nan 0.000 0.455 154 H N 3.106 122.121 119.070 -0.090 0.000 2.929 154 H HA 0.046 4.602 4.556 0.001 0.000 0.317 154 H C 1.135 176.465 175.328 0.005 0.000 1.031 154 H CA 1.194 57.209 56.048 -0.055 0.000 1.466 154 H CB 0.948 30.634 29.762 -0.126 0.000 1.482 154 H HN 0.256 nan 8.280 nan 0.000 0.561 155 T N -0.436 114.218 114.554 0.167 0.000 2.810 155 T HA 0.132 4.482 4.350 0.001 0.000 0.277 155 T C 1.419 176.184 174.700 0.108 0.000 0.973 155 T CA -0.624 61.577 62.100 0.167 0.000 0.949 155 T CB 1.044 69.991 68.868 0.131 0.000 1.075 155 T HN 0.482 nan 8.240 nan 0.000 0.537 156 S N 0.054 115.808 115.700 0.090 0.000 2.461 156 S HA 0.047 4.517 4.470 0.001 0.000 0.228 156 S C 1.387 176.014 174.600 0.046 0.000 1.005 156 S CA 0.337 58.570 58.200 0.056 0.000 0.942 156 S CB -0.118 63.113 63.200 0.052 0.000 0.776 156 S HN 0.540 nan 8.310 nan 0.000 0.514 157 K N 1.032 121.464 120.400 0.053 0.000 2.577 157 K HA 0.302 4.623 4.320 0.001 0.000 0.210 157 K C 1.363 177.990 176.600 0.045 0.000 1.048 157 K CA 0.391 56.702 56.287 0.041 0.000 1.188 157 K CB -0.076 32.445 32.500 0.036 0.000 0.910 157 K HN 0.395 nan 8.250 nan 0.000 0.483 158 G N 1.387 110.223 108.800 0.060 0.000 2.779 158 G HA2 -0.377 3.584 3.960 0.001 0.000 0.230 158 G HA3 -0.377 3.584 3.960 0.001 0.000 0.230 158 G C 0.398 175.358 174.900 0.099 0.000 1.243 158 G CA 0.601 45.749 45.100 0.080 0.000 0.769 158 G HN 0.498 nan 8.290 nan 0.000 0.516 159 D N 1.829 122.261 120.400 0.054 0.000 2.370 159 D HA 0.450 5.090 4.640 0.001 0.000 0.235 159 D C 1.085 177.368 176.300 -0.028 0.000 1.228 159 D CA 1.368 55.378 54.000 0.017 0.000 0.884 159 D CB 0.452 41.261 40.800 0.015 0.000 1.201 159 D HN 0.702 nan 8.370 nan 0.000 0.456 160 T N -0.356 114.144 114.554 -0.089 0.000 2.885 160 T HA 0.655 5.005 4.350 0.001 0.000 0.285 160 T C 0.077 174.747 174.700 -0.049 0.000 1.019 160 T CA -0.909 61.095 62.100 -0.160 0.000 1.010 160 T CB 0.890 69.582 68.868 -0.293 0.000 1.022 160 T HN 0.292 nan 8.240 nan 0.000 0.466 161 I N 1.903 122.480 120.570 0.012 0.000 2.418 161 I HA 0.278 4.448 4.170 0.001 0.000 0.287 161 I C -0.538 175.596 176.117 0.028 0.000 1.008 161 I CA -0.797 60.518 61.300 0.025 0.000 1.104 161 I CB 1.797 39.819 38.000 0.036 0.000 1.264 161 I HN 0.662 nan 8.210 nan 0.000 0.438 162 D N 6.220 126.614 120.400 -0.009 0.000 2.558 162 D HA 0.100 4.741 4.640 0.001 0.000 0.221 162 D C 1.123 177.422 176.300 -0.002 0.000 1.143 162 D CA 0.105 54.098 54.000 -0.012 0.000 1.010 162 D CB 0.529 41.295 40.800 -0.056 0.000 1.068 162 D HN 0.483 nan 8.370 nan 0.000 0.511 163 Q N 1.513 121.316 119.800 0.005 0.000 2.012 163 Q HA -0.231 4.109 4.340 0.001 0.000 0.211 163 Q C 1.916 177.909 176.000 -0.011 0.000 1.009 163 Q CA 1.248 57.025 55.803 -0.043 0.000 0.866 163 Q CB -0.129 28.561 28.738 -0.081 0.000 0.945 163 Q HN 0.534 nan 8.270 nan 0.000 0.414 164 L N 0.067 121.315 121.223 0.041 0.000 2.081 164 L HA -0.179 4.161 4.340 0.001 0.000 0.212 164 L C 2.172 179.151 176.870 0.182 0.000 1.080 164 L CA 1.691 56.600 54.840 0.115 0.000 0.754 164 L CB -0.776 41.409 42.059 0.209 0.000 0.893 164 L HN 0.411 nan 8.230 nan 0.000 0.433 165 G N -1.358 107.521 108.800 0.131 0.000 2.448 165 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 165 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 165 G C 1.053 176.000 174.900 0.078 0.000 1.135 165 G CA 0.559 45.762 45.100 0.171 0.000 0.784 165 G HN 0.351 nan 8.290 nan 0.000 0.543 166 D N 0.087 120.503 120.400 0.026 0.000 2.183 166 D HA -0.013 4.627 4.640 0.001 0.000 0.205 166 D C 2.713 178.999 176.300 -0.022 0.000 0.962 166 D CA 0.221 54.215 54.000 -0.009 0.000 0.849 166 D CB -0.122 40.663 40.800 -0.025 0.000 0.978 166 D HN 0.157 nan 8.370 nan 0.000 0.488 167 V N 1.170 121.077 119.914 -0.012 0.000 2.490 167 V HA -0.180 3.941 4.120 0.001 0.000 0.250 167 V C 2.307 178.348 176.094 -0.089 0.000 1.061 167 V CA 1.070 63.357 62.300 -0.022 0.000 1.064 167 V CB -0.328 31.521 31.823 0.044 0.000 0.670 167 V HN 0.215 nan 8.190 nan 0.000 0.461 168 I N -0.164 120.355 120.570 -0.085 0.000 2.439 168 I HA -0.146 4.025 4.170 0.001 0.000 0.251 168 I C 2.491 178.525 176.117 -0.139 0.000 1.139 168 I CA 1.179 62.382 61.300 -0.162 0.000 1.438 168 I CB -0.251 37.671 38.000 -0.130 0.000 1.085 168 I HN 0.291 nan 8.210 nan 0.000 0.427 169 E N 0.989 121.134 120.200 -0.092 0.000 2.158 169 E HA -0.191 4.160 4.350 0.001 0.000 0.191 169 E C 2.162 178.671 176.600 -0.152 0.000 0.982 169 E CA 1.079 57.414 56.400 -0.108 0.000 0.823 169 E CB -0.053 29.603 29.700 -0.074 0.000 0.766 169 E HN 0.341 nan 8.360 nan 0.000 0.468 170 Q N -0.251 119.472 119.800 -0.129 0.000 2.170 170 Q HA -0.109 4.231 4.340 0.001 0.000 0.203 170 Q C 2.044 177.957 176.000 -0.145 0.000 0.976 170 Q CA 1.298 57.019 55.803 -0.136 0.000 0.858 170 Q CB -0.024 28.687 28.738 -0.046 0.000 0.907 170 Q HN 0.401 nan 8.270 nan 0.000 0.433 171 I N 0.200 120.677 120.570 -0.155 0.000 2.439 171 I HA -0.242 3.929 4.170 0.001 0.000 0.251 171 I C 2.067 178.073 176.117 -0.186 0.000 1.139 171 I CA 0.937 62.128 61.300 -0.180 0.000 1.438 171 I CB -0.068 37.775 38.000 -0.262 0.000 1.085 171 I HN 0.055 nan 8.210 nan 0.000 0.427 172 K N 0.183 120.471 120.400 -0.185 0.000 2.148 172 K HA -0.115 4.205 4.320 0.001 0.000 0.204 172 K C 2.041 178.540 176.600 -0.168 0.000 1.050 172 K CA 1.911 58.098 56.287 -0.167 0.000 0.942 172 K CB -0.119 32.291 32.500 -0.151 0.000 0.724 172 K HN 0.469 nan 8.250 nan 0.000 0.446 173 T N -2.661 111.750 114.554 -0.239 0.000 3.023 173 T HA 0.040 4.390 4.350 0.001 0.000 0.249 173 T C 0.608 175.170 174.700 -0.230 0.000 1.050 173 T CA 0.102 62.008 62.100 -0.323 0.000 1.088 173 T CB 0.196 68.716 68.868 -0.580 0.000 0.946 173 T HN 0.021 nan 8.240 nan 0.000 0.480 174 H N 0.879 119.909 119.070 -0.066 0.000 2.511 174 H HA 0.377 4.933 4.556 0.001 0.000 0.228 174 H C -2.381 172.880 175.328 -0.111 0.000 1.424 174 H CA -2.629 53.389 56.048 -0.050 0.000 1.321 174 H CB 0.884 30.630 29.762 -0.027 0.000 1.720 174 H HN 0.221 nan 8.280 nan 0.000 0.512 175 P HA -0.209 nan 4.420 nan 0.000 0.216 175 P C 0.791 177.843 177.300 -0.413 0.000 1.157 175 P CA 1.499 64.387 63.100 -0.354 0.000 0.880 175 P CB 0.002 31.339 31.700 -0.606 0.000 0.791 176 Y N -0.753 119.510 120.300 -0.062 0.000 2.506 176 Y HA 0.109 4.659 4.550 0.001 0.000 0.335 176 Y C 1.225 177.090 175.900 -0.059 0.000 1.218 176 Y CA 0.070 58.112 58.100 -0.097 0.000 1.260 176 Y CB -1.242 37.168 38.460 -0.083 0.000 1.085 176 Y HN -0.110 nan 8.280 nan 0.000 0.495 177 S N 0.716 116.439 115.700 0.039 0.000 2.523 177 S HA 0.234 4.704 4.470 0.001 0.000 0.275 177 S C 1.006 175.640 174.600 0.057 0.000 1.281 177 S CA -0.737 57.493 58.200 0.051 0.000 1.050 177 S CB 0.641 63.881 63.200 0.067 0.000 0.937 177 S HN 0.515 nan 8.310 nan 0.000 0.492 178 R N 2.924 123.463 120.500 0.064 0.000 2.363 178 R HA 0.197 4.538 4.340 0.001 0.000 0.236 178 R C 0.367 176.700 176.300 0.055 0.000 0.966 178 R CA 0.182 56.333 56.100 0.085 0.000 1.100 178 R CB 0.095 30.442 30.300 0.079 0.000 1.125 178 R HN 0.555 nan 8.270 nan 0.000 0.514 179 R N 0.449 120.974 120.500 0.042 0.000 2.690 179 R HA 0.222 4.562 4.340 0.001 0.000 0.419 179 R C -0.270 176.040 176.300 0.017 0.000 1.090 179 R CA -0.159 55.951 56.100 0.016 0.000 1.064 179 R CB 0.576 30.878 30.300 0.004 0.000 1.391 179 R HN 0.014 nan 8.270 nan 0.000 0.586 180 L N 1.550 122.805 121.223 0.054 0.000 2.727 180 L HA 0.338 4.678 4.340 0.001 0.000 0.237 180 L C -0.087 176.823 176.870 0.065 0.000 1.370 180 L CA 0.008 54.907 54.840 0.098 0.000 1.248 180 L CB -0.235 41.934 42.059 0.184 0.000 1.556 180 L HN 0.185 nan 8.230 nan 0.000 0.420 181 I N -0.001 120.537 120.570 -0.053 0.000 2.428 181 I HA 0.327 4.497 4.170 0.001 0.000 0.296 181 I C -0.285 175.660 176.117 -0.287 0.000 0.985 181 I CA -0.515 60.679 61.300 -0.176 0.000 1.260 181 I CB 2.098 40.014 38.000 -0.139 0.000 1.389 181 I HN -0.120 nan 8.210 nan 0.000 0.484 182 V N 4.925 124.524 119.914 -0.526 0.000 2.531 182 V HA 0.377 4.498 4.120 0.001 0.000 0.301 182 V C -0.355 175.475 176.094 -0.440 0.000 1.034 182 V CA -0.468 61.472 62.300 -0.600 0.000 0.865 182 V CB 1.753 32.925 31.823 -1.084 0.000 0.995 182 V HN 0.727 nan 8.190 nan 0.000 0.424 183 S N 2.946 118.518 115.700 -0.213 0.000 2.503 183 S HA 0.776 5.246 4.470 0.001 0.000 0.301 183 S C 0.548 175.368 174.600 0.367 0.000 1.087 183 S CA 0.256 58.482 58.200 0.044 0.000 1.042 183 S CB 1.888 65.091 63.200 0.005 0.000 1.043 183 S HN 1.022 nan 8.310 nan 0.000 0.489 184 A N 3.934 127.102 122.820 0.580 0.000 2.470 184 A HA 0.292 4.612 4.320 0.001 0.000 0.251 184 A C -0.064 177.877 177.584 0.595 0.000 1.245 184 A CA -0.494 51.954 52.037 0.684 0.000 0.932 184 A CB 0.102 19.563 19.000 0.768 0.000 1.037 184 A HN 0.814 nan 8.150 nan 0.000 0.522 185 W N 2.055 123.613 121.300 0.430 0.000 2.289 185 W HA 0.334 4.995 4.660 0.001 0.000 0.342 185 W C -1.041 175.706 176.519 0.380 0.000 0.958 185 W CA -0.725 56.809 57.345 0.316 0.000 1.492 185 W CB 0.459 30.059 29.460 0.233 0.000 1.336 185 W HN 0.189 nan 8.180 nan 0.000 0.371 186 N N 6.601 125.188 118.700 -0.188 0.000 2.462 186 N HA 0.182 4.922 4.740 0.001 0.000 0.242 186 N C -1.750 173.557 175.510 -0.338 0.000 1.010 186 N CA -1.786 51.151 53.050 -0.190 0.000 0.939 186 N CB 1.782 39.919 38.487 -0.584 0.000 1.127 186 N HN 0.116 nan 8.380 nan 0.000 0.509 187 P HA -0.151 nan 4.420 nan 0.000 0.218 187 P C 0.887 178.134 177.300 -0.088 0.000 1.146 187 P CA 1.089 64.164 63.100 -0.042 0.000 0.813 187 P CB 0.474 32.246 31.700 0.120 0.000 0.778 188 E N -0.683 119.453 120.200 -0.106 0.000 2.107 188 E HA -0.159 4.191 4.350 0.001 0.000 0.191 188 E C 0.906 177.409 176.600 -0.162 0.000 0.982 188 E CA 1.089 57.422 56.400 -0.111 0.000 0.809 188 E CB -0.070 29.568 29.700 -0.103 0.000 0.756 188 E HN 0.176 nan 8.360 nan 0.000 0.459 189 D N -0.334 119.920 120.400 -0.243 0.000 2.323 189 D HA -0.049 4.591 4.640 0.001 0.000 0.218 189 D C 1.977 178.123 176.300 -0.257 0.000 0.973 189 D CA 0.214 54.067 54.000 -0.245 0.000 0.890 189 D CB -0.295 40.328 40.800 -0.296 0.000 1.011 189 D HN 0.002 nan 8.370 nan 0.000 0.499 190 V N 2.622 122.317 119.914 -0.366 0.000 2.280 190 V HA -0.218 3.902 4.120 0.001 0.000 0.258 190 V C -0.568 175.403 176.094 -0.206 0.000 1.081 190 V CA 2.288 64.335 62.300 -0.422 0.000 1.070 190 V CB -1.132 30.236 31.823 -0.759 0.000 0.666 190 V HN 0.258 nan 8.190 nan 0.000 0.450 191 P HA -0.039 nan 4.420 nan 0.000 0.236 191 P C 1.318 178.589 177.300 -0.047 0.000 1.177 191 P CA 1.742 64.812 63.100 -0.050 0.000 0.773 191 P CB -0.070 31.616 31.700 -0.022 0.000 0.878 192 T N -3.598 110.910 114.554 -0.076 0.000 3.034 192 T HA 0.151 4.502 4.350 0.001 0.000 0.248 192 T C 1.296 175.961 174.700 -0.059 0.000 1.040 192 T CA -0.178 61.887 62.100 -0.058 0.000 1.107 192 T CB -0.760 68.069 68.868 -0.064 0.000 0.932 192 T HN 0.035 nan 8.240 nan 0.000 0.474 193 M N 1.029 120.569 119.600 -0.099 0.000 2.250 193 M HA 0.638 5.118 4.480 0.001 0.000 0.325 193 M C 1.599 177.853 176.300 -0.078 0.000 1.084 193 M CA -0.129 55.108 55.300 -0.105 0.000 1.161 193 M CB 0.468 32.968 32.600 -0.167 0.000 1.481 193 M HN 0.050 nan 8.290 nan 0.000 0.449 194 A N 2.599 125.372 122.820 -0.079 0.000 1.855 194 A HA 0.074 4.394 4.320 0.001 0.000 0.215 194 A C 1.022 178.531 177.584 -0.124 0.000 1.191 194 A CA 1.092 53.103 52.037 -0.044 0.000 0.613 194 A CB -0.164 18.848 19.000 0.020 0.000 0.829 194 A HN 0.751 nan 8.150 nan 0.000 0.442 195 L N 0.865 121.899 121.223 -0.315 0.000 2.384 195 L HA 0.494 4.834 4.340 0.001 0.000 0.261 195 L C -2.822 173.957 176.870 -0.152 0.000 1.024 195 L CA -2.291 52.397 54.840 -0.253 0.000 0.899 195 L CB 1.203 42.965 42.059 -0.495 0.000 1.243 195 L HN -0.063 nan 8.230 nan 0.000 0.449 196 P HA 0.132 nan 4.420 nan 0.000 0.266 196 P C -2.504 174.851 177.300 0.092 0.000 1.195 196 P CA -0.648 62.428 63.100 -0.040 0.000 0.768 196 P CB -0.196 31.559 31.700 0.091 0.000 0.838 197 P HA -0.077 nan 4.420 nan 0.000 0.264 197 P C 0.221 177.745 177.300 0.374 0.000 1.183 197 P CA 0.230 63.445 63.100 0.192 0.000 0.763 197 P CB 0.526 32.336 31.700 0.182 0.000 0.807 198 C N 1.889 121.363 119.300 0.290 0.000 2.500 198 C HA -0.054 4.406 4.460 0.001 0.000 0.279 198 C C 1.337 176.328 174.990 0.001 0.000 1.288 198 C CA 0.727 59.785 59.018 0.066 0.000 1.710 198 C CB -1.785 25.849 27.740 -0.177 0.000 2.052 198 C HN 0.649 nan 8.230 nan 0.000 0.488 199 H N 0.747 120.090 119.070 0.455 0.000 2.982 199 H HA 0.154 4.710 4.556 0.001 0.000 0.261 199 H C 1.289 176.893 175.328 0.460 0.000 1.603 199 H CA -0.114 56.106 56.048 0.287 0.000 1.398 199 H CB 0.140 29.966 29.762 0.108 0.000 1.693 199 H HN 0.217 nan 8.280 nan 0.000 0.535 200 T N 1.856 116.677 114.554 0.445 0.000 2.635 200 T HA -0.162 4.188 4.350 0.001 0.000 0.267 200 T C 0.638 175.610 174.700 0.455 0.000 1.040 200 T CA 1.292 63.678 62.100 0.477 0.000 1.156 200 T CB 0.048 69.099 68.868 0.306 0.000 0.863 200 T HN 0.450 nan 8.240 nan 0.000 0.430 201 L N 0.043 121.484 121.223 0.363 0.000 2.591 201 L HA 0.531 4.871 4.340 0.001 0.000 0.257 201 L C -1.990 175.006 176.870 0.209 0.000 0.935 201 L CA -1.332 53.652 54.840 0.241 0.000 0.873 201 L CB 1.382 43.500 42.059 0.099 0.000 1.397 201 L HN 0.275 nan 8.230 nan 0.000 0.414 202 Y N 1.543 121.818 120.300 -0.041 0.000 2.562 202 Y HA 0.796 5.346 4.550 0.001 0.000 0.343 202 Y C -0.896 174.854 175.900 -0.250 0.000 1.025 202 Y CA -0.976 57.031 58.100 -0.156 0.000 1.082 202 Y CB 1.343 39.701 38.460 -0.170 0.000 1.264 202 Y HN 0.805 nan 8.280 nan 0.000 0.478 203 Q N 1.825 121.514 119.800 -0.184 0.000 2.372 203 Q HA 0.551 4.891 4.340 0.001 0.000 0.273 203 Q C -2.219 173.647 176.000 -0.223 0.000 1.078 203 Q CA -0.692 54.979 55.803 -0.219 0.000 0.806 203 Q CB 1.811 30.499 28.738 -0.083 0.000 1.332 203 Q HN 0.720 nan 8.270 nan 0.000 0.435 204 F N 2.125 122.121 119.950 0.076 0.000 2.399 204 F HA 0.537 5.064 4.527 0.001 0.000 0.328 204 F C -0.653 175.242 175.800 0.158 0.000 1.084 204 F CA -0.425 57.640 58.000 0.108 0.000 1.053 204 F CB 1.232 40.264 39.000 0.052 0.000 1.209 204 F HN 0.512 nan 8.300 nan 0.000 0.502 205 Y N 1.208 121.638 120.300 0.217 0.000 2.399 205 Y HA 0.630 5.181 4.550 0.001 0.000 0.327 205 Y C -2.033 173.903 175.900 0.060 0.000 1.111 205 Y CA -0.992 57.169 58.100 0.102 0.000 1.047 205 Y CB 1.293 39.797 38.460 0.074 0.000 1.259 205 Y HN 0.348 nan 8.280 nan 0.000 0.434 206 V N 7.155 126.832 119.914 -0.395 0.000 2.448 206 V HA 0.541 4.661 4.120 0.001 0.000 0.295 206 V C -0.731 175.022 176.094 -0.569 0.000 1.025 206 V CA -0.676 61.396 62.300 -0.381 0.000 0.859 206 V CB 1.602 33.181 31.823 -0.406 0.000 0.988 206 V HN 0.854 nan 8.190 nan 0.000 0.431 207 N N 2.612 121.155 118.700 -0.262 0.000 2.405 207 N HA 0.202 4.943 4.740 0.001 0.000 0.274 207 N C -0.588 174.954 175.510 0.054 0.000 1.170 207 N CA -0.345 52.674 53.050 -0.051 0.000 0.848 207 N CB 2.391 40.888 38.487 0.017 0.000 1.629 207 N HN 0.807 nan 8.380 nan 0.000 0.481 208 D N 1.443 121.912 120.400 0.116 0.000 3.070 208 D HA -0.208 4.432 4.640 0.001 0.000 0.220 208 D C 0.687 177.017 176.300 0.049 0.000 1.176 208 D CA 1.573 55.625 54.000 0.085 0.000 0.924 208 D CB -0.981 39.867 40.800 0.078 0.000 1.124 208 D HN 1.031 nan 8.370 nan 0.000 0.411 209 G N 0.144 108.953 108.800 0.015 0.000 2.132 209 G HA2 -0.320 3.641 3.960 0.001 0.000 0.234 209 G HA3 -0.320 3.641 3.960 0.001 0.000 0.234 209 G C 0.062 174.950 174.900 -0.020 0.000 0.989 209 G CA 0.688 45.777 45.100 -0.018 0.000 0.676 209 G HN 0.418 nan 8.290 nan 0.000 0.522 210 K N -0.529 119.867 120.400 -0.006 0.000 2.324 210 K HA 0.703 5.023 4.320 0.001 0.000 0.253 210 K C -0.527 176.088 176.600 0.025 0.000 0.932 210 K CA -0.971 55.327 56.287 0.018 0.000 0.799 210 K CB 2.435 34.968 32.500 0.055 0.000 1.154 210 K HN 0.188 nan 8.250 nan 0.000 0.425 211 L N 1.433 122.677 121.223 0.034 0.000 2.295 211 L HA 0.473 4.814 4.340 0.001 0.000 0.285 211 L C -1.003 175.969 176.870 0.170 0.000 1.035 211 L CA 0.339 55.225 54.840 0.077 0.000 0.806 211 L CB 1.518 43.594 42.059 0.029 0.000 1.214 211 L HN 0.556 nan 8.230 nan 0.000 0.426 212 S N 5.255 121.108 115.700 0.254 0.000 2.634 212 S HA 0.755 5.225 4.470 0.001 0.000 0.296 212 S C -1.186 173.600 174.600 0.310 0.000 1.104 212 S CA -0.705 57.653 58.200 0.264 0.000 0.920 212 S CB 1.906 65.240 63.200 0.223 0.000 1.111 212 S HN 0.767 nan 8.310 nan 0.000 0.493 213 L N 1.635 123.008 121.223 0.250 0.000 2.431 213 L HA 0.601 4.941 4.340 0.001 0.000 0.266 213 L C -1.305 175.596 176.870 0.053 0.000 0.978 213 L CA -0.418 54.516 54.840 0.156 0.000 0.822 213 L CB 2.016 44.188 42.059 0.188 0.000 1.310 213 L HN 0.772 nan 8.230 nan 0.000 0.409 214 Q N 4.331 124.105 119.800 -0.043 0.000 2.312 214 Q HA 0.517 4.858 4.340 0.001 0.000 0.263 214 Q C -1.971 173.969 176.000 -0.100 0.000 0.995 214 Q CA -0.709 55.016 55.803 -0.131 0.000 0.853 214 Q CB 2.148 30.817 28.738 -0.115 0.000 1.300 214 Q HN 0.707 nan 8.270 nan 0.000 0.448 215 L N 5.024 126.117 121.223 -0.217 0.000 2.341 215 L HA 0.466 4.807 4.340 0.001 0.000 0.278 215 L C -1.939 174.824 176.870 -0.178 0.000 1.005 215 L CA -0.704 54.010 54.840 -0.210 0.000 0.818 215 L CB 1.452 43.243 42.059 -0.446 0.000 1.259 215 L HN 0.870 nan 8.230 nan 0.000 0.418 216 Y N 4.479 124.692 120.300 -0.146 0.000 2.342 216 Y HA 0.323 4.874 4.550 0.001 0.000 0.338 216 Y C -0.200 175.673 175.900 -0.044 0.000 0.965 216 Y CA -0.217 57.821 58.100 -0.103 0.000 1.159 216 Y CB 1.026 39.447 38.460 -0.066 0.000 1.157 216 Y HN 0.649 nan 8.280 nan 0.000 0.486 217 Q N 6.876 126.394 119.800 -0.469 0.000 2.413 217 Q HA 0.259 4.600 4.340 0.001 0.000 0.258 217 Q C 0.707 176.555 176.000 -0.253 0.000 1.037 217 Q CA -0.710 54.976 55.803 -0.196 0.000 0.764 217 Q CB 0.813 29.549 28.738 -0.004 0.000 1.217 217 Q HN 0.976 nan 8.270 nan 0.000 0.490 218 R N 1.223 121.653 120.500 -0.117 0.000 2.105 218 R HA 0.009 4.350 4.340 0.001 0.000 0.239 218 R C 0.500 176.870 176.300 0.116 0.000 1.135 218 R CA 1.022 57.123 56.100 0.001 0.000 0.967 218 R CB 0.054 30.412 30.300 0.096 0.000 0.861 218 R HN 0.275 nan 8.270 nan 0.000 0.442 219 S N -0.912 114.884 115.700 0.161 0.000 2.548 219 S HA 0.759 5.229 4.470 0.001 0.000 0.286 219 S C -1.733 173.032 174.600 0.275 0.000 1.098 219 S CA -0.283 58.062 58.200 0.242 0.000 0.930 219 S CB 2.054 65.397 63.200 0.238 0.000 1.070 219 S HN 0.482 nan 8.310 nan 0.000 0.480 220 A N 2.696 125.682 122.820 0.276 0.000 2.488 220 A HA 0.516 4.836 4.320 0.001 0.000 0.295 220 A C -1.588 175.784 177.584 -0.353 0.000 1.045 220 A CA -0.607 51.501 52.037 0.119 0.000 0.703 220 A CB 1.426 20.599 19.000 0.289 0.000 1.271 220 A HN 0.697 nan 8.150 nan 0.000 0.400 221 D N 3.328 123.609 120.400 -0.198 0.000 2.411 221 D HA 0.318 4.958 4.640 0.001 0.000 0.225 221 D C 1.105 177.383 176.300 -0.037 0.000 1.156 221 D CA -0.221 53.630 54.000 -0.248 0.000 0.874 221 D CB 0.565 41.412 40.800 0.078 0.000 1.034 221 D HN 0.491 nan 8.370 nan 0.000 0.502 222 I N 2.942 123.452 120.570 -0.099 0.000 2.163 222 I HA -0.281 3.889 4.170 0.001 0.000 0.243 222 I C 1.954 178.260 176.117 0.314 0.000 1.085 222 I CA 1.035 62.377 61.300 0.069 0.000 1.347 222 I CB -0.219 37.744 38.000 -0.062 0.000 1.044 222 I HN 0.379 nan 8.210 nan 0.000 0.408 223 F N 1.211 121.281 119.950 0.200 0.000 2.118 223 F HA -0.018 4.509 4.527 0.001 0.000 0.293 223 F C 2.077 177.993 175.800 0.193 0.000 1.102 223 F CA 1.503 59.647 58.000 0.240 0.000 1.247 223 F CB -0.121 39.019 39.000 0.235 0.000 1.017 223 F HN -0.174 nan 8.300 nan 0.000 0.475 224 L N -0.980 120.274 121.223 0.052 0.000 2.416 224 L HA 0.215 4.555 4.340 0.001 0.000 0.216 224 L C 2.354 179.241 176.870 0.029 0.000 1.098 224 L CA 0.800 55.591 54.840 -0.081 0.000 0.840 224 L CB -0.717 41.371 42.059 0.049 0.000 0.981 224 L HN 0.311 nan 8.230 nan 0.000 0.462 225 G N -0.753 108.115 108.800 0.114 0.000 2.662 225 G HA2 -0.028 3.932 3.960 0.001 0.000 0.207 225 G HA3 -0.028 3.932 3.960 0.001 0.000 0.207 225 G C 1.449 176.503 174.900 0.257 0.000 1.154 225 G CA 0.338 45.537 45.100 0.165 0.000 0.837 225 G HN -0.000 nan 8.290 nan 0.000 0.580 226 V N 2.382 122.444 119.914 0.247 0.000 2.278 226 V HA -0.152 3.969 4.120 0.001 0.000 0.251 226 V C 0.268 176.437 176.094 0.125 0.000 1.062 226 V CA 2.478 64.949 62.300 0.285 0.000 1.038 226 V CB -1.288 30.746 31.823 0.352 0.000 0.646 226 V HN 0.249 nan 8.190 nan 0.000 0.447 227 P HA -0.177 nan 4.420 nan 0.000 0.216 227 P C 1.525 178.786 177.300 -0.064 0.000 1.154 227 P CA 1.747 64.715 63.100 -0.219 0.000 0.865 227 P CB -0.106 31.456 31.700 -0.229 0.000 0.789 228 F N -0.491 119.443 119.950 -0.027 0.000 2.094 228 F HA -0.070 4.458 4.527 0.001 0.000 0.291 228 F C 2.191 178.037 175.800 0.075 0.000 1.109 228 F CA 1.441 59.463 58.000 0.037 0.000 1.221 228 F CB -1.604 37.441 39.000 0.075 0.000 1.014 228 F HN -0.122 nan 8.300 nan 0.000 0.473 229 N N 0.541 119.472 118.700 0.385 0.000 2.139 229 N HA -0.277 4.463 4.740 0.001 0.000 0.199 229 N C 1.823 177.471 175.510 0.230 0.000 1.003 229 N CA 1.752 55.015 53.050 0.356 0.000 0.892 229 N CB -0.359 38.453 38.487 0.541 0.000 1.039 229 N HN 0.227 nan 8.380 nan 0.000 0.461 230 I N 0.942 121.605 120.570 0.156 0.000 2.072 230 I HA -0.247 3.923 4.170 0.001 0.000 0.235 230 I C 2.528 178.434 176.117 -0.352 0.000 1.058 230 I CA 1.137 62.382 61.300 -0.092 0.000 1.320 230 I CB -0.635 37.250 38.000 -0.191 0.000 1.047 230 I HN 0.167 nan 8.210 nan 0.000 0.397 231 A N -0.064 122.611 122.820 -0.242 0.000 2.076 231 A HA -0.191 4.129 4.320 0.001 0.000 0.220 231 A C 2.441 180.053 177.584 0.046 0.000 1.160 231 A CA 2.079 54.056 52.037 -0.100 0.000 0.653 231 A CB -0.625 18.460 19.000 0.142 0.000 0.801 231 A HN 0.425 nan 8.150 nan 0.000 0.455 232 S N -1.768 113.918 115.700 -0.022 0.000 2.371 232 S HA -0.080 4.390 4.470 0.001 0.000 0.224 232 S C 1.669 176.065 174.600 -0.341 0.000 1.029 232 S CA 1.298 59.442 58.200 -0.093 0.000 0.978 232 S CB -0.418 62.766 63.200 -0.027 0.000 0.833 232 S HN 0.719 nan 8.310 nan 0.000 0.466 233 Y N 1.003 121.054 120.300 -0.416 0.000 2.475 233 Y HA 0.280 4.831 4.550 0.001 0.000 0.289 233 Y C 2.320 177.848 175.900 -0.621 0.000 1.121 233 Y CA 0.273 58.033 58.100 -0.567 0.000 1.257 233 Y CB -0.408 37.644 38.460 -0.680 0.000 1.026 233 Y HN 0.263 nan 8.280 nan 0.000 0.555 234 A N -0.600 121.856 122.820 -0.606 0.000 1.970 234 A HA -0.070 4.251 4.320 0.001 0.000 0.216 234 A C 2.035 179.698 177.584 0.131 0.000 1.170 234 A CA 0.986 52.829 52.037 -0.324 0.000 0.645 234 A CB -0.676 17.971 19.000 -0.588 0.000 0.816 234 A HN 0.384 nan 8.150 nan 0.000 0.447 235 L N -0.723 120.603 121.223 0.173 0.000 2.072 235 L HA -0.013 4.328 4.340 0.001 0.000 0.205 235 L C 2.176 179.083 176.870 0.062 0.000 1.079 235 L CA 1.649 56.582 54.840 0.155 0.000 0.752 235 L CB -0.601 41.503 42.059 0.076 0.000 0.906 235 L HN 0.335 nan 8.230 nan 0.000 0.436 236 L N -0.845 120.360 121.223 -0.031 0.000 2.079 236 L HA -0.206 4.135 4.340 0.001 0.000 0.210 236 L C 2.273 179.201 176.870 0.097 0.000 1.081 236 L CA 2.425 57.249 54.840 -0.025 0.000 0.752 236 L CB -1.156 40.788 42.059 -0.191 0.000 0.896 236 L HN 0.329 nan 8.230 nan 0.000 0.433 237 T N -1.343 113.305 114.554 0.158 0.000 2.746 237 T HA -0.195 4.155 4.350 0.001 0.000 0.267 237 T C 1.741 176.586 174.700 0.243 0.000 1.039 237 T CA 1.740 63.997 62.100 0.261 0.000 1.142 237 T CB -0.452 68.591 68.868 0.291 0.000 0.866 237 T HN 0.562 nan 8.240 nan 0.000 0.444 238 H N 0.436 119.568 119.070 0.104 0.000 2.326 238 H HA 0.090 4.646 4.556 0.001 0.000 0.301 238 H C 2.440 177.785 175.328 0.028 0.000 1.081 238 H CA 0.945 57.042 56.048 0.083 0.000 1.334 238 H CB -0.211 29.600 29.762 0.082 0.000 1.385 238 H HN 0.221 nan 8.280 nan 0.000 0.504 239 L N 0.428 121.714 121.223 0.106 0.000 2.013 239 L HA -0.218 4.122 4.340 0.001 0.000 0.212 239 L C 2.630 179.437 176.870 -0.105 0.000 1.073 239 L CA 1.083 55.877 54.840 -0.076 0.000 0.753 239 L CB -0.383 41.589 42.059 -0.147 0.000 0.890 239 L HN 0.121 nan 8.230 nan 0.000 0.432 240 V N -0.300 119.575 119.914 -0.064 0.000 2.358 240 V HA -0.247 3.873 4.120 0.001 0.000 0.246 240 V C 2.713 178.736 176.094 -0.119 0.000 1.047 240 V CA 1.621 63.832 62.300 -0.149 0.000 1.035 240 V CB -0.858 30.845 31.823 -0.200 0.000 0.658 240 V HN 0.487 nan 8.190 nan 0.000 0.452 241 A N -0.342 122.456 122.820 -0.035 0.000 1.908 241 A HA -0.328 3.992 4.320 0.001 0.000 0.218 241 A C 2.113 179.703 177.584 0.010 0.000 1.181 241 A CA 2.514 54.534 52.037 -0.028 0.000 0.627 241 A CB -0.841 18.148 19.000 -0.018 0.000 0.818 241 A HN 0.735 nan 8.150 nan 0.000 0.445 242 H N -0.223 118.823 119.070 -0.041 0.000 2.293 242 H HA -0.138 4.418 4.556 0.001 0.000 0.300 242 H C 2.043 177.400 175.328 0.048 0.000 1.082 242 H CA 2.167 58.228 56.048 0.023 0.000 1.308 242 H CB -0.215 29.551 29.762 0.007 0.000 1.375 242 H HN 0.598 nan 8.280 nan 0.000 0.495 243 E N -0.162 120.019 120.200 -0.031 0.000 2.049 243 E HA -0.174 4.176 4.350 0.001 0.000 0.198 243 E C 1.569 178.080 176.600 -0.148 0.000 1.007 243 E CA 1.936 58.264 56.400 -0.119 0.000 0.809 243 E CB -0.644 28.922 29.700 -0.224 0.000 0.749 243 E HN 0.536 nan 8.360 nan 0.000 0.450 244 C N 0.697 119.904 119.300 -0.154 0.000 2.551 244 C HA 0.392 4.852 4.460 0.001 0.000 0.284 244 C C 1.457 176.360 174.990 -0.145 0.000 1.329 244 C CA 0.258 59.179 59.018 -0.162 0.000 1.683 244 C CB -1.447 26.183 27.740 -0.183 0.000 1.730 244 C HN 0.733 nan 8.230 nan 0.000 0.591 245 G N 1.069 109.784 108.800 -0.142 0.000 2.283 245 G HA2 -0.263 3.697 3.960 0.001 0.000 0.280 245 G HA3 -0.263 3.697 3.960 0.001 0.000 0.280 245 G C -0.078 174.772 174.900 -0.084 0.000 1.029 245 G CA 0.243 45.267 45.100 -0.125 0.000 0.840 245 G HN 0.581 nan 8.290 nan 0.000 0.505 246 L N -1.408 119.771 121.223 -0.073 0.000 2.331 246 L HA 0.753 5.094 4.340 0.001 0.000 0.268 246 L C 0.814 177.662 176.870 -0.036 0.000 1.015 246 L CA -1.155 53.647 54.840 -0.063 0.000 0.807 246 L CB 1.356 43.364 42.059 -0.085 0.000 1.293 246 L HN 0.211 nan 8.230 nan 0.000 0.451 247 E N -0.438 119.744 120.200 -0.030 0.000 2.849 247 E HA 0.429 4.779 4.350 0.001 0.000 0.257 247 E C -1.396 175.183 176.600 -0.034 0.000 1.306 247 E CA -0.350 56.037 56.400 -0.022 0.000 1.058 247 E CB 1.513 31.210 29.700 -0.004 0.000 1.249 247 E HN 0.173 nan 8.360 nan 0.000 0.638 248 V N 1.015 120.905 119.914 -0.040 0.000 2.531 248 V HA 0.605 4.725 4.120 0.001 0.000 0.301 248 V C 0.417 176.530 176.094 0.032 0.000 1.034 248 V CA 0.260 62.533 62.300 -0.046 0.000 0.865 248 V CB 1.310 32.996 31.823 -0.229 0.000 0.995 248 V HN 0.753 nan 8.190 nan 0.000 0.424 249 G N 4.557 113.408 108.800 0.085 0.000 3.380 249 G HA2 0.411 4.371 3.960 0.001 0.000 0.188 249 G HA3 0.411 4.371 3.960 0.001 0.000 0.188 249 G C -0.205 174.781 174.900 0.144 0.000 1.892 249 G CA -0.178 44.991 45.100 0.115 0.000 0.912 249 G HN 0.614 nan 8.290 nan 0.000 0.609 250 E N -1.010 119.286 120.200 0.159 0.000 2.263 250 E HA 0.483 4.833 4.350 0.001 0.000 0.264 250 E C -1.777 174.969 176.600 0.244 0.000 0.923 250 E CA -0.729 55.781 56.400 0.183 0.000 0.802 250 E CB 2.707 32.471 29.700 0.106 0.000 1.228 250 E HN 0.182 nan 8.360 nan 0.000 0.417 251 F N 2.459 122.509 119.950 0.167 0.000 2.361 251 F HA 0.454 4.981 4.527 0.001 0.000 0.364 251 F C -1.256 174.654 175.800 0.184 0.000 1.117 251 F CA -0.932 57.153 58.000 0.142 0.000 1.071 251 F CB 0.311 39.373 39.000 0.104 0.000 1.188 251 F HN 0.281 nan 8.300 nan 0.000 0.464 252 I N 6.372 126.608 120.570 -0.557 0.000 2.339 252 I HA 0.223 4.393 4.170 0.001 0.000 0.290 252 I C -0.696 174.947 176.117 -0.790 0.000 0.994 252 I CA -0.389 60.624 61.300 -0.479 0.000 1.191 252 I CB 1.159 39.009 38.000 -0.251 0.000 1.343 252 I HN 0.594 nan 8.210 nan 0.000 0.458 253 H N 4.669 123.312 119.070 -0.711 0.000 2.623 253 H HA 0.404 4.961 4.556 0.001 0.000 0.299 253 H C -0.806 174.234 175.328 -0.480 0.000 1.052 253 H CA -0.418 55.245 56.048 -0.641 0.000 1.231 253 H CB 0.818 30.348 29.762 -0.387 0.000 1.389 253 H HN 0.518 nan 8.280 nan 0.000 0.469 254 T N 5.681 120.076 114.554 -0.266 0.000 2.795 254 T HA 0.261 4.611 4.350 0.001 0.000 0.282 254 T C -0.743 173.707 174.700 -0.417 0.000 0.980 254 T CA -0.328 61.639 62.100 -0.222 0.000 1.012 254 T CB 0.331 69.146 68.868 -0.089 0.000 0.936 254 T HN 0.276 nan 8.240 nan 0.000 0.457 255 F N 0.660 120.525 119.950 -0.141 0.000 2.507 255 F HA 0.638 5.166 4.527 0.001 0.000 0.327 255 F C 1.192 176.777 175.800 -0.359 0.000 1.068 255 F CA -0.680 57.189 58.000 -0.219 0.000 0.965 255 F CB 1.596 40.555 39.000 -0.068 0.000 1.192 255 F HN 0.677 nan 8.300 nan 0.000 0.476 256 G N -0.170 108.539 108.800 -0.152 0.000 2.548 256 G HA2 -0.024 3.937 3.960 0.001 0.000 0.221 256 G HA3 -0.024 3.937 3.960 0.001 0.000 0.221 256 G C -0.456 174.508 174.900 0.106 0.000 1.796 256 G CA -0.030 44.974 45.100 -0.159 0.000 0.889 256 G HN 0.563 nan 8.290 nan 0.000 0.599 257 D N 1.805 122.369 120.400 0.273 0.000 2.468 257 D HA 0.470 5.111 4.640 0.001 0.000 0.218 257 D C -0.095 176.332 176.300 0.211 0.000 1.155 257 D CA -0.284 53.885 54.000 0.281 0.000 0.924 257 D CB 0.735 41.667 40.800 0.221 0.000 1.029 257 D HN 0.211 nan 8.370 nan 0.000 0.515 258 A N 4.898 127.754 122.820 0.060 0.000 2.328 258 A HA 0.438 4.758 4.320 0.001 0.000 0.284 258 A C -0.206 177.355 177.584 -0.039 0.000 1.160 258 A CA -0.406 51.541 52.037 -0.151 0.000 0.818 258 A CB 0.566 19.246 19.000 -0.534 0.000 1.087 258 A HN 0.766 nan 8.150 nan 0.000 0.504 259 H N 1.056 119.999 119.070 -0.212 0.000 2.980 259 H HA 0.666 5.222 4.556 0.001 0.000 0.367 259 H C -2.223 172.963 175.328 -0.237 0.000 1.206 259 H CA -1.344 54.560 56.048 -0.240 0.000 1.126 259 H CB 1.268 30.837 29.762 -0.321 0.000 1.838 259 H HN 0.520 nan 8.280 nan 0.000 0.552 260 L N 2.781 123.939 121.223 -0.110 0.000 2.342 260 L HA 0.329 4.669 4.340 0.001 0.000 0.276 260 L C -1.349 175.455 176.870 -0.110 0.000 0.997 260 L CA -0.873 53.918 54.840 -0.083 0.000 0.838 260 L CB 0.080 42.128 42.059 -0.017 0.000 1.224 260 L HN 0.571 nan 8.230 nan 0.000 0.416 261 Y N 3.995 124.255 120.300 -0.067 0.000 2.511 261 Y HA 0.030 4.580 4.550 0.001 0.000 0.332 261 Y C 1.735 177.566 175.900 -0.114 0.000 1.177 261 Y CA 0.299 58.289 58.100 -0.185 0.000 1.422 261 Y CB 0.808 38.977 38.460 -0.483 0.000 1.271 261 Y HN 0.460 nan 8.280 nan 0.000 0.550 262 V N 2.042 122.061 119.914 0.175 0.000 2.453 262 V HA -0.372 3.748 4.120 0.001 0.000 0.252 262 V C 1.680 177.865 176.094 0.151 0.000 1.068 262 V CA 2.131 64.574 62.300 0.238 0.000 1.070 262 V CB -0.608 31.394 31.823 0.298 0.000 0.664 262 V HN 0.881 nan 8.190 nan 0.000 0.461 263 N N -0.338 118.420 118.700 0.096 0.000 2.485 263 N HA -0.106 4.634 4.740 0.001 0.000 0.199 263 N C 0.838 176.519 175.510 0.285 0.000 1.236 263 N CA 0.832 53.961 53.050 0.132 0.000 0.852 263 N CB -0.789 37.764 38.487 0.111 0.000 1.018 263 N HN 0.736 nan 8.380 nan 0.000 0.457 264 H N -0.945 118.153 119.070 0.046 0.000 3.230 264 H HA 0.285 4.841 4.556 0.001 0.000 0.259 264 H C 1.236 176.451 175.328 -0.189 0.000 1.195 264 H CA -0.431 55.556 56.048 -0.102 0.000 1.112 264 H CB 0.829 30.558 29.762 -0.055 0.000 1.638 264 H HN 0.011 nan 8.280 nan 0.000 0.624 265 L N 0.667 121.898 121.223 0.014 0.000 2.042 265 L HA -0.180 4.160 4.340 0.001 0.000 0.210 265 L C 1.679 178.488 176.870 -0.102 0.000 1.076 265 L CA 1.384 56.183 54.840 -0.067 0.000 0.749 265 L CB -0.310 41.710 42.059 -0.065 0.000 0.893 265 L HN 0.370 nan 8.230 nan 0.000 0.432 266 D N -0.213 120.141 120.400 -0.076 0.000 2.144 266 D HA -0.170 4.470 4.640 0.001 0.000 0.200 266 D C 2.285 178.507 176.300 -0.130 0.000 0.978 266 D CA 1.120 55.072 54.000 -0.079 0.000 0.833 266 D CB -0.007 40.768 40.800 -0.043 0.000 0.961 266 D HN 0.346 nan 8.370 nan 0.000 0.470 267 Q N 0.446 120.109 119.800 -0.229 0.000 2.050 267 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 267 Q C 2.148 177.918 176.000 -0.384 0.000 0.980 267 Q CA 0.570 56.149 55.803 -0.374 0.000 0.840 267 Q CB -0.274 28.012 28.738 -0.753 0.000 0.898 267 Q HN 0.217 nan 8.270 nan 0.000 0.424 268 I N 0.714 121.023 120.570 -0.435 0.000 2.286 268 I HA -0.248 3.922 4.170 0.001 0.000 0.248 268 I C 1.366 177.425 176.117 -0.096 0.000 1.115 268 I CA 1.607 62.788 61.300 -0.199 0.000 1.392 268 I CB -0.118 37.805 38.000 -0.128 0.000 1.065 268 I HN 0.038 nan 8.210 nan 0.000 0.418 269 K N 0.086 120.420 120.400 -0.110 0.000 2.097 269 K HA -0.186 4.134 4.320 0.001 0.000 0.206 269 K C 2.174 178.745 176.600 -0.049 0.000 1.049 269 K CA 1.372 57.613 56.287 -0.076 0.000 0.933 269 K CB -0.268 32.186 32.500 -0.076 0.000 0.717 269 K HN 0.328 nan 8.250 nan 0.000 0.442 270 E N 1.309 121.482 120.200 -0.044 0.000 2.047 270 E HA -0.250 4.100 4.350 0.001 0.000 0.191 270 E C 2.084 178.684 176.600 -0.001 0.000 0.987 270 E CA 1.352 57.744 56.400 -0.013 0.000 0.799 270 E CB 0.095 29.794 29.700 -0.001 0.000 0.752 270 E HN 0.352 nan 8.360 nan 0.000 0.449 271 Q N 0.383 120.193 119.800 0.016 0.000 2.096 271 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 271 Q C 2.520 178.512 176.000 -0.014 0.000 0.982 271 Q CA 1.295 57.117 55.803 0.031 0.000 0.850 271 Q CB -0.180 28.648 28.738 0.150 0.000 0.901 271 Q HN 0.318 nan 8.270 nan 0.000 0.422 272 L N 1.014 122.230 121.223 -0.011 0.000 2.261 272 L HA -0.150 4.190 4.340 0.001 0.000 0.216 272 L C 2.241 179.087 176.870 -0.039 0.000 1.114 272 L CA 1.394 56.215 54.840 -0.032 0.000 0.777 272 L CB -0.421 41.610 42.059 -0.047 0.000 0.910 272 L HN 0.378 nan 8.230 nan 0.000 0.440 273 S N -1.344 114.336 115.700 -0.033 0.000 2.631 273 S HA 0.096 4.566 4.470 0.001 0.000 0.217 273 S C 0.802 175.385 174.600 -0.028 0.000 0.958 273 S CA -0.429 57.759 58.200 -0.021 0.000 0.920 273 S CB -0.046 63.152 63.200 -0.004 0.000 0.776 273 S HN 0.298 nan 8.310 nan 0.000 0.517 274 R N 0.982 121.425 120.500 -0.095 0.000 2.532 274 R HA 0.509 4.849 4.340 0.001 0.000 0.272 274 R C -0.692 175.501 176.300 -0.178 0.000 1.032 274 R CA -0.290 55.675 56.100 -0.224 0.000 1.089 274 R CB 0.899 30.851 30.300 -0.580 0.000 1.098 274 R HN 0.133 nan 8.270 nan 0.000 0.526 275 T N 3.409 117.891 114.554 -0.120 0.000 2.772 275 T HA 0.279 4.630 4.350 0.001 0.000 0.288 275 T C -2.301 172.409 174.700 0.016 0.000 0.994 275 T CA -1.654 60.443 62.100 -0.006 0.000 0.951 275 T CB 1.547 70.464 68.868 0.083 0.000 0.933 275 T HN 0.323 nan 8.240 nan 0.000 0.447 276 P HA 0.168 nan 4.420 nan 0.000 0.271 276 P C 0.072 177.438 177.300 0.111 0.000 1.228 276 P CA -0.188 62.942 63.100 0.051 0.000 0.797 276 P CB 0.661 32.395 31.700 0.056 0.000 0.914 277 R N 0.518 121.091 120.500 0.121 0.000 2.905 277 R HA 0.537 4.877 4.340 0.001 0.000 0.260 277 R C -2.483 173.875 176.300 0.095 0.000 1.086 277 R CA -1.980 54.188 56.100 0.113 0.000 0.978 277 R CB 0.249 30.624 30.300 0.125 0.000 1.215 277 R HN 0.278 nan 8.270 nan 0.000 0.480 278 P HA 0.058 nan 4.420 nan 0.000 0.269 278 P C -1.023 176.335 177.300 0.096 0.000 1.209 278 P CA -0.003 63.144 63.100 0.078 0.000 0.776 278 P CB 0.608 32.345 31.700 0.062 0.000 0.876 279 A N 4.736 127.616 122.820 0.101 0.000 2.386 279 A HA 0.441 4.761 4.320 0.001 0.000 0.248 279 A C -1.984 175.670 177.584 0.116 0.000 1.082 279 A CA -1.095 51.013 52.037 0.117 0.000 0.789 279 A CB -0.908 18.158 19.000 0.110 0.000 1.025 279 A HN 0.432 nan 8.150 nan 0.000 0.490 280 P HA 0.212 nan 4.420 nan 0.000 0.274 280 P C -0.450 176.883 177.300 0.055 0.000 1.231 280 P CA 0.016 63.166 63.100 0.083 0.000 0.790 280 P CB 0.741 32.454 31.700 0.022 0.000 0.951 281 T N 2.615 117.178 114.554 0.014 0.000 2.758 281 T HA 0.308 4.659 4.350 0.001 0.000 0.285 281 T C -0.054 174.607 174.700 -0.065 0.000 0.981 281 T CA -0.297 61.815 62.100 0.020 0.000 0.965 281 T CB 0.075 68.966 68.868 0.038 0.000 0.927 281 T HN 0.191 nan 8.240 nan 0.000 0.448 282 L N 4.374 125.541 121.223 -0.092 0.000 2.367 282 L HA 0.386 4.726 4.340 0.001 0.000 0.275 282 L C 0.147 176.973 176.870 -0.074 0.000 1.129 282 L CA 0.296 55.001 54.840 -0.226 0.000 0.839 282 L CB 0.857 42.641 42.059 -0.457 0.000 1.133 282 L HN 0.591 nan 8.230 nan 0.000 0.453 283 Q N 4.462 124.210 119.800 -0.085 0.000 2.347 283 Q HA 0.401 4.742 4.340 0.001 0.000 0.265 283 Q C -1.709 174.257 176.000 -0.058 0.000 1.024 283 Q CA -0.832 54.948 55.803 -0.037 0.000 0.731 283 Q CB 1.156 29.874 28.738 -0.033 0.000 1.245 283 Q HN 0.512 nan 8.270 nan 0.000 0.472 284 L N 2.937 124.123 121.223 -0.062 0.000 2.357 284 L HA 0.321 4.662 4.340 0.001 0.000 0.273 284 L C 0.388 177.158 176.870 -0.166 0.000 1.080 284 L CA -0.322 54.436 54.840 -0.136 0.000 0.803 284 L CB 0.920 42.816 42.059 -0.272 0.000 1.174 284 L HN 0.611 nan 8.230 nan 0.000 0.443 285 N N 4.636 123.217 118.700 -0.199 0.000 2.414 285 N HA -0.000 4.740 4.740 0.001 0.000 0.268 285 N C -1.690 173.770 175.510 -0.084 0.000 1.286 285 N CA -1.061 51.886 53.050 -0.172 0.000 0.896 285 N CB 0.867 39.174 38.487 -0.299 0.000 1.093 285 N HN 0.362 nan 8.380 nan 0.000 0.480 286 P HA -0.135 nan 4.420 nan 0.000 0.215 286 P C 0.384 177.696 177.300 0.020 0.000 1.157 286 P CA 1.195 64.349 63.100 0.091 0.000 0.868 286 P CB 0.447 32.195 31.700 0.080 0.000 0.788 287 D N 0.385 120.789 120.400 0.007 0.000 2.077 287 D HA -0.098 4.542 4.640 0.001 0.000 0.193 287 D C 1.115 177.426 176.300 0.020 0.000 0.989 287 D CA 0.990 55.014 54.000 0.041 0.000 0.831 287 D CB -0.702 40.111 40.800 0.022 0.000 0.979 287 D HN 0.207 nan 8.370 nan 0.000 0.449 288 K N 0.457 120.836 120.400 -0.036 0.000 2.448 288 K HA -0.047 4.273 4.320 0.001 0.000 0.278 288 K C 0.668 177.336 176.600 0.114 0.000 1.009 288 K CA 0.419 56.733 56.287 0.044 0.000 0.995 288 K CB 0.523 32.947 32.500 -0.127 0.000 0.917 288 K HN 0.209 nan 8.250 nan 0.000 0.481 289 H N 0.801 120.070 119.070 0.331 0.000 2.824 289 H HA -0.041 4.516 4.556 0.001 0.000 0.238 289 H C -0.321 175.076 175.328 0.115 0.000 0.931 289 H CA -0.008 56.166 56.048 0.211 0.000 1.090 289 H CB 0.554 30.298 29.762 -0.031 0.000 1.433 289 H HN 0.738 nan 8.280 nan 0.000 0.437 290 D N 3.759 124.289 120.400 0.217 0.000 2.416 290 D HA -0.014 4.627 4.640 0.001 0.000 0.240 290 D C 1.522 177.813 176.300 -0.015 0.000 1.250 290 D CA -0.252 53.776 54.000 0.047 0.000 0.967 290 D CB 0.328 41.173 40.800 0.075 0.000 1.059 290 D HN 0.479 nan 8.370 nan 0.000 0.512 291 I N -1.553 118.785 120.570 -0.385 0.000 2.381 291 I HA -0.306 3.864 4.170 0.001 0.000 0.255 291 I C 1.036 176.998 176.117 -0.258 0.000 1.140 291 I CA 1.028 61.879 61.300 -0.749 0.000 1.404 291 I CB -0.669 36.819 38.000 -0.853 0.000 1.075 291 I HN 0.002 nan 8.210 nan 0.000 0.433 292 F N 1.814 121.786 119.950 0.037 0.000 2.293 292 F HA -0.085 4.442 4.527 0.001 0.000 0.300 292 F C 1.697 177.590 175.800 0.155 0.000 1.086 292 F CA 0.999 59.068 58.000 0.115 0.000 1.375 292 F CB -0.751 38.288 39.000 0.066 0.000 1.045 292 F HN 0.184 nan 8.300 nan 0.000 0.516 293 D N -0.997 119.600 120.400 0.329 0.000 2.358 293 D HA 0.026 4.667 4.640 0.001 0.000 0.224 293 D C 0.220 176.743 176.300 0.372 0.000 1.123 293 D CA 0.083 54.234 54.000 0.253 0.000 0.833 293 D CB -0.255 40.654 40.800 0.181 0.000 0.946 293 D HN -0.028 nan 8.370 nan 0.000 0.505 294 F N 1.324 121.380 119.950 0.177 0.000 2.450 294 F HA 0.264 4.792 4.527 0.001 0.000 0.339 294 F C 0.923 176.840 175.800 0.195 0.000 1.146 294 F CA -0.686 57.394 58.000 0.133 0.000 1.267 294 F CB 0.764 39.809 39.000 0.075 0.000 1.178 294 F HN -0.212 nan 8.300 nan 0.000 0.585 295 D N 0.875 121.366 120.400 0.151 0.000 2.581 295 D HA 0.280 4.921 4.640 0.001 0.000 0.232 295 D C 0.903 177.209 176.300 0.010 0.000 1.143 295 D CA -0.483 53.594 54.000 0.128 0.000 0.881 295 D CB 1.189 42.055 40.800 0.110 0.000 1.500 295 D HN 0.229 nan 8.370 nan 0.000 0.458 296 M N 1.983 121.578 119.600 -0.008 0.000 2.240 296 M HA -0.282 4.198 4.480 0.001 0.000 0.250 296 M C 1.739 177.994 176.300 -0.074 0.000 1.075 296 M CA 2.146 57.406 55.300 -0.068 0.000 1.072 296 M CB -1.859 30.701 32.600 -0.067 0.000 1.305 296 M HN 0.684 nan 8.290 nan 0.000 0.414 297 K N -0.312 120.047 120.400 -0.068 0.000 2.360 297 K HA -0.145 4.175 4.320 0.001 0.000 0.201 297 K C 0.948 177.464 176.600 -0.141 0.000 1.046 297 K CA 1.609 57.844 56.287 -0.086 0.000 0.940 297 K CB -0.434 32.023 32.500 -0.072 0.000 0.748 297 K HN 0.404 nan 8.250 nan 0.000 0.465 298 D N 0.961 121.228 120.400 -0.222 0.000 2.347 298 D HA 0.057 4.697 4.640 0.001 0.000 0.213 298 D C 0.500 176.672 176.300 -0.213 0.000 0.985 298 D CA 0.619 54.396 54.000 -0.371 0.000 0.879 298 D CB 0.191 40.421 40.800 -0.950 0.000 0.919 298 D HN 0.326 nan 8.370 nan 0.000 0.526 299 I N 1.003 121.514 120.570 -0.097 0.000 2.382 299 I HA 0.224 4.394 4.170 0.001 0.000 0.286 299 I C -0.118 175.979 176.117 -0.032 0.000 1.002 299 I CA -0.895 60.381 61.300 -0.040 0.000 1.135 299 I CB 1.610 39.599 38.000 -0.019 0.000 1.288 299 I HN -0.373 nan 8.210 nan 0.000 0.448 300 K N 6.341 126.715 120.400 -0.042 0.000 2.323 300 K HA 0.564 4.884 4.320 0.001 0.000 0.259 300 K C -1.405 175.152 176.600 -0.072 0.000 0.947 300 K CA -0.552 55.715 56.287 -0.034 0.000 0.819 300 K CB 1.459 33.931 32.500 -0.046 0.000 1.109 300 K HN 0.459 nan 8.250 nan 0.000 0.429 301 L N 5.428 126.603 121.223 -0.079 0.000 2.334 301 L HA 0.589 4.929 4.340 0.001 0.000 0.277 301 L C -1.506 175.287 176.870 -0.128 0.000 1.075 301 L CA -0.165 54.531 54.840 -0.241 0.000 0.804 301 L CB 0.766 42.536 42.059 -0.481 0.000 1.174 301 L HN 0.725 nan 8.230 nan 0.000 0.438 302 L N 3.280 124.436 121.223 -0.112 0.000 2.350 302 L HA 0.495 4.836 4.340 0.001 0.000 0.260 302 L C 0.242 177.116 176.870 0.006 0.000 1.015 302 L CA -1.044 53.775 54.840 -0.034 0.000 0.821 302 L CB 1.847 43.893 42.059 -0.022 0.000 1.370 302 L HN 0.728 nan 8.230 nan 0.000 0.416 303 N N -0.250 118.468 118.700 0.030 0.000 2.716 303 N HA -0.308 4.432 4.740 0.001 0.000 0.250 303 N C -0.978 174.594 175.510 0.103 0.000 1.033 303 N CA 0.458 53.538 53.050 0.049 0.000 0.727 303 N CB -1.185 37.326 38.487 0.041 0.000 0.950 303 N HN 0.426 nan 8.380 nan 0.000 0.541 304 Y N 1.471 121.740 120.300 -0.052 0.000 2.477 304 Y HA 0.380 4.931 4.550 0.001 0.000 0.349 304 Y C -0.238 175.646 175.900 -0.027 0.000 0.977 304 Y CA -1.654 56.413 58.100 -0.054 0.000 1.214 304 Y CB 0.557 38.956 38.460 -0.101 0.000 1.124 304 Y HN 0.083 nan 8.280 nan 0.000 0.521 305 D N 8.926 129.191 120.400 -0.225 0.000 2.483 305 D HA 0.296 4.936 4.640 0.001 0.000 0.281 305 D C -2.671 173.433 176.300 -0.327 0.000 1.174 305 D CA -1.823 52.027 54.000 -0.250 0.000 0.938 305 D CB 0.677 41.413 40.800 -0.106 0.000 1.002 305 D HN 0.296 nan 8.370 nan 0.000 0.501 306 P HA 0.102 nan 4.420 nan 0.000 0.276 306 P C -0.480 176.754 177.300 -0.110 0.000 1.252 306 P CA -0.382 62.492 63.100 -0.377 0.000 0.802 306 P CB 1.027 32.349 31.700 -0.630 0.000 1.035 307 Y N 0.299 120.524 120.300 -0.125 0.000 2.289 307 Y HA 0.263 4.813 4.550 0.001 0.000 0.332 307 Y C -1.465 174.408 175.900 -0.045 0.000 1.324 307 Y CA -1.572 56.495 58.100 -0.056 0.000 1.478 307 Y CB -0.721 37.733 38.460 -0.010 0.000 1.378 307 Y HN 0.295 nan 8.280 nan 0.000 0.558 308 P HA 0.154 nan 4.420 nan 0.000 0.271 308 P C -1.207 176.160 177.300 0.112 0.000 1.218 308 P CA -0.178 62.968 63.100 0.077 0.000 0.780 308 P CB 0.522 32.260 31.700 0.062 0.000 0.901 309 A N 3.437 126.308 122.820 0.085 0.000 2.448 309 A HA 0.259 4.580 4.320 0.001 0.000 0.239 309 A C 0.088 177.743 177.584 0.118 0.000 1.080 309 A CA 0.187 52.282 52.037 0.097 0.000 0.779 309 A CB -0.419 18.630 19.000 0.081 0.000 1.026 309 A HN 0.500 nan 8.150 nan 0.000 0.499 310 I N 1.539 122.200 120.570 0.151 0.000 2.411 310 I HA 0.218 4.389 4.170 0.001 0.000 0.284 310 I C 0.215 176.468 176.117 0.227 0.000 1.012 310 I CA -0.603 60.822 61.300 0.208 0.000 1.119 310 I CB 1.539 39.740 38.000 0.335 0.000 1.261 310 I HN 0.833 nan 8.210 nan 0.000 0.448 311 K N 5.964 126.456 120.400 0.154 0.000 2.237 311 K HA 0.838 5.159 4.320 0.001 0.000 0.270 311 K C -0.671 176.013 176.600 0.140 0.000 1.015 311 K CA -0.430 55.934 56.287 0.128 0.000 0.949 311 K CB 1.824 34.373 32.500 0.082 0.000 0.976 311 K HN 0.607 nan 8.250 nan 0.000 0.472 312 A N 2.255 125.148 122.820 0.121 0.000 2.605 312 A HA 0.485 4.805 4.320 0.001 0.000 0.294 312 A C -2.822 174.797 177.584 0.058 0.000 1.062 312 A CA -1.361 50.714 52.037 0.063 0.000 0.682 312 A CB 1.056 20.063 19.000 0.012 0.000 1.278 312 A HN 0.755 nan 8.150 nan 0.000 0.410 313 P HA 0.458 nan 4.420 nan 0.000 0.274 313 P C 0.229 177.666 177.300 0.228 0.000 1.231 313 P CA -0.055 63.127 63.100 0.137 0.000 0.790 313 P CB 1.005 32.788 31.700 0.139 0.000 0.951 314 V N -1.042 118.943 119.914 0.118 0.000 3.369 314 V HA 0.820 4.940 4.120 0.001 0.000 0.309 314 V C -0.028 176.014 176.094 -0.087 0.000 1.069 314 V CA -1.019 61.329 62.300 0.080 0.000 1.042 314 V CB 0.510 32.336 31.823 0.006 0.000 1.192 314 V HN 0.728 nan 8.190 nan 0.000 0.447 315 A N 1.279 123.922 122.820 -0.295 0.000 2.287 315 A HA 0.877 5.198 4.320 0.001 0.000 0.317 315 A C -0.362 176.944 177.584 -0.463 0.000 1.220 315 A CA 0.015 51.683 52.037 -0.615 0.000 0.835 315 A CB 0.719 18.806 19.000 -1.522 0.000 1.180 315 A HN 2.090 nan 8.150 nan 0.000 0.500 316 V N 0.000 119.606 119.914 -0.513 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 61.987 62.300 -0.521 0.000 1.235 316 V CB 0.000 31.640 31.823 -0.305 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556