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 2vhh_1_D DATA FIRST_RESID 8 DATA SEQUENCE NLNDCLEKHL PPDELKEVKR ILYGVEEDQT LELPTSAKDI AEQNGFDIKG DATA SEQUENCE YRFTAREEQT RKRRIVRVGA IQNSIVIPTT APIEKQREAI WNKVKTMIKA DATA SEQUENCE AAEAGCNIVC TQEAWTMPFA FCTREKFPWC EFAEEAENGP TTKMLAELAK DATA SEQUENCE AYNMVIIHSI LERDMEHGET IWNTAVVISN SGRYLGKHRK NHIPRVGDFN DATA SEQUENCE ESTYYMEGNT GHPVFETEFG KLAVNICYGR HHPQNWMMFG LNGAEIVFNP DATA SEQUENCE SATIGRLSEP LWSIEARNAA IANSYFTVPI NRVGTEQFPN EYTSGDGNKA DATA SEQUENCE HKEFGPFYGS SYVAAPDGSR TPSLSRDKDG LLVVELDLNL CRQVKDFWGF DATA SEQUENCE RMTQRVPLYA ESFKKASEHG FKPQIIKET 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.575 175.510 0.109 0.000 1.280 8 N CA 0.000 53.120 53.050 0.117 0.000 0.885 8 N CB 0.000 38.562 38.487 0.126 0.000 1.341 9 L N 3.560 124.855 121.223 0.120 0.000 2.046 9 L HA 0.171 4.512 4.340 0.001 0.000 0.208 9 L C 1.542 178.492 176.870 0.133 0.000 1.077 9 L CA 1.957 56.867 54.840 0.116 0.000 0.747 9 L CB -0.680 41.448 42.059 0.115 0.000 0.896 9 L HN 0.778 nan 8.230 nan 0.000 0.432 10 N N -0.089 118.700 118.700 0.148 0.000 2.120 10 N HA -0.204 4.537 4.740 0.001 0.000 0.188 10 N C 1.475 177.022 175.510 0.061 0.000 1.024 10 N CA 1.663 54.765 53.050 0.086 0.000 0.852 10 N CB -0.221 38.266 38.487 -0.001 0.000 1.003 10 N HN 0.425 nan 8.380 nan 0.000 0.424 11 D N -0.672 119.773 120.400 0.075 0.000 2.178 11 D HA -0.123 4.518 4.640 0.001 0.000 0.202 11 D C 2.019 178.370 176.300 0.085 0.000 0.974 11 D CA 0.590 54.630 54.000 0.067 0.000 0.841 11 D CB -0.679 40.161 40.800 0.067 0.000 0.953 11 D HN 0.398 nan 8.370 nan 0.000 0.478 12 C N 0.362 119.727 119.300 0.109 0.000 2.446 12 C HA -0.004 4.456 4.460 0.001 0.000 0.277 12 C C 2.692 177.805 174.990 0.206 0.000 1.275 12 C CA 0.229 59.342 59.018 0.158 0.000 1.727 12 C CB -1.193 26.612 27.740 0.108 0.000 2.010 12 C HN 0.249 nan 8.230 nan 0.000 0.486 13 L N 1.266 122.568 121.223 0.132 0.000 2.109 13 L HA -0.071 4.269 4.340 0.001 0.000 0.207 13 L C 2.768 179.700 176.870 0.103 0.000 1.086 13 L CA 2.068 56.980 54.840 0.119 0.000 0.760 13 L CB -0.863 41.253 42.059 0.095 0.000 0.910 13 L HN 0.582 nan 8.230 nan 0.000 0.437 14 E N 0.687 120.927 120.200 0.067 0.000 2.478 14 E HA -0.233 4.117 4.350 0.001 0.000 0.198 14 E C 1.917 178.528 176.600 0.018 0.000 1.046 14 E CA 0.757 57.175 56.400 0.031 0.000 0.870 14 E CB -0.019 29.686 29.700 0.008 0.000 0.818 14 E HN 0.371 nan 8.360 nan 0.000 0.527 15 K N -0.564 119.854 120.400 0.030 0.000 2.353 15 K HA 0.063 4.384 4.320 0.001 0.000 0.195 15 K C 0.460 176.914 176.600 -0.243 0.000 1.031 15 K CA 0.280 56.516 56.287 -0.086 0.000 1.079 15 K CB 0.308 32.761 32.500 -0.080 0.000 0.857 15 K HN 0.193 nan 8.250 nan 0.000 0.535 16 H N -1.132 117.945 119.070 0.011 0.000 3.535 16 H HA 0.324 4.880 4.556 0.001 0.000 0.260 16 H C -0.910 174.424 175.328 0.010 0.000 1.173 16 H CA -0.265 55.789 56.048 0.011 0.000 1.168 16 H CB 1.040 30.809 29.762 0.013 0.000 1.568 16 H HN -0.077 nan 8.280 nan 0.000 0.602 17 L N 2.749 124.033 121.223 0.103 0.000 2.365 17 L HA 0.421 4.761 4.340 0.001 0.000 0.273 17 L C -2.290 174.600 176.870 0.033 0.000 1.000 17 L CA -2.242 52.637 54.840 0.066 0.000 0.819 17 L CB 2.073 44.169 42.059 0.062 0.000 1.284 17 L HN -0.062 nan 8.230 nan 0.000 0.418 18 P HA 0.078 nan 4.420 nan 0.000 0.265 18 P C -2.187 175.119 177.300 0.011 0.000 1.193 18 P CA -1.099 62.009 63.100 0.014 0.000 0.765 18 P CB 0.203 31.911 31.700 0.014 0.000 0.823 19 P HA -0.250 nan 4.420 nan 0.000 0.218 19 P C 1.038 178.340 177.300 0.003 0.000 1.147 19 P CA 1.667 64.768 63.100 0.002 0.000 0.827 19 P CB -0.062 31.637 31.700 -0.003 0.000 0.778 20 D N -0.116 120.287 120.400 0.006 0.000 2.162 20 D HA -0.143 4.498 4.640 0.001 0.000 0.203 20 D C 1.687 177.994 176.300 0.011 0.000 0.967 20 D CA 1.098 55.102 54.000 0.007 0.000 0.840 20 D CB -0.863 39.941 40.800 0.006 0.000 0.972 20 D HN 0.220 nan 8.370 nan 0.000 0.482 21 E N -0.325 119.884 120.200 0.014 0.000 2.122 21 E HA -0.010 4.341 4.350 0.001 0.000 0.190 21 E C 2.127 178.741 176.600 0.023 0.000 0.977 21 E CA -0.009 56.403 56.400 0.019 0.000 0.820 21 E CB -0.020 29.693 29.700 0.021 0.000 0.770 21 E HN 0.111 nan 8.360 nan 0.000 0.462 22 L N 1.921 123.157 121.223 0.022 0.000 2.081 22 L HA -0.225 4.115 4.340 0.001 0.000 0.212 22 L C 2.179 179.059 176.870 0.016 0.000 1.080 22 L CA 1.811 56.663 54.840 0.021 0.000 0.754 22 L CB -0.193 41.874 42.059 0.013 0.000 0.893 22 L HN -0.101 nan 8.230 nan 0.000 0.433 23 K N -0.906 119.500 120.400 0.010 0.000 2.103 23 K HA -0.240 4.080 4.320 0.001 0.000 0.207 23 K C 2.093 178.706 176.600 0.021 0.000 1.048 23 K CA 1.643 57.935 56.287 0.009 0.000 0.930 23 K CB -0.004 32.499 32.500 0.005 0.000 0.716 23 K HN 0.321 nan 8.250 nan 0.000 0.444 24 E N -0.614 119.601 120.200 0.025 0.000 2.122 24 E HA -0.058 4.292 4.350 0.001 0.000 0.190 24 E C 1.652 178.277 176.600 0.042 0.000 0.977 24 E CA 0.684 57.103 56.400 0.030 0.000 0.820 24 E CB 0.215 29.930 29.700 0.024 0.000 0.770 24 E HN 0.048 nan 8.360 nan 0.000 0.462 25 V N 1.104 121.046 119.914 0.047 0.000 2.307 25 V HA -0.227 3.894 4.120 0.001 0.000 0.245 25 V C 2.183 178.344 176.094 0.111 0.000 1.045 25 V CA 1.791 64.129 62.300 0.064 0.000 1.024 25 V CB -0.402 31.457 31.823 0.061 0.000 0.651 25 V HN 0.223 nan 8.190 nan 0.000 0.449 26 K N -0.280 120.186 120.400 0.110 0.000 2.103 26 K HA -0.227 4.093 4.320 0.001 0.000 0.207 26 K C 2.411 179.122 176.600 0.186 0.000 1.048 26 K CA 1.522 57.905 56.287 0.159 0.000 0.930 26 K CB -0.250 32.243 32.500 -0.011 0.000 0.716 26 K HN 0.298 nan 8.250 nan 0.000 0.444 27 R N 0.746 121.307 120.500 0.102 0.000 2.081 27 R HA -0.074 4.267 4.340 0.001 0.000 0.235 27 R C 2.195 178.548 176.300 0.088 0.000 1.131 27 R CA 1.199 57.351 56.100 0.088 0.000 0.960 27 R CB -0.093 30.241 30.300 0.057 0.000 0.856 27 R HN 0.150 nan 8.270 nan 0.000 0.436 28 I N 0.208 120.821 120.570 0.072 0.000 2.480 28 I HA -0.207 3.964 4.170 0.001 0.000 0.251 28 I C 1.955 178.077 176.117 0.008 0.000 1.124 28 I CA 0.739 62.062 61.300 0.038 0.000 1.444 28 I CB 0.102 38.117 38.000 0.024 0.000 1.098 28 I HN 0.171 nan 8.210 nan 0.000 0.428 29 L N -1.133 120.105 121.223 0.025 0.000 2.127 29 L HA -0.048 4.292 4.340 0.001 0.000 0.203 29 L C 1.363 178.036 176.870 -0.328 0.000 1.080 29 L CA 0.859 55.613 54.840 -0.142 0.000 0.768 29 L CB -0.391 41.581 42.059 -0.145 0.000 0.924 29 L HN 0.131 nan 8.230 nan 0.000 0.444 30 Y N -0.657 119.621 120.300 -0.037 0.000 2.956 30 Y HA 0.421 4.972 4.550 0.001 0.000 0.418 30 Y C 1.549 177.451 175.900 0.005 0.000 1.266 30 Y CA -0.171 57.908 58.100 -0.034 0.000 1.522 30 Y CB -0.461 37.974 38.460 -0.042 0.000 1.524 30 Y HN -0.222 nan 8.280 nan 0.000 0.799 31 G N -0.757 108.174 108.800 0.219 0.000 3.979 31 G HA2 0.450 4.411 3.960 0.001 0.000 0.287 31 G HA3 0.450 4.411 3.960 0.001 0.000 0.287 31 G C -1.247 173.730 174.900 0.128 0.000 1.011 31 G CA 0.227 45.418 45.100 0.152 0.000 0.818 31 G HN 0.401 nan 8.290 nan 0.000 0.470 32 V N -2.299 117.685 119.914 0.116 0.000 2.888 32 V HA 0.572 4.692 4.120 0.001 0.000 0.309 32 V C 0.959 177.072 176.094 0.032 0.000 1.114 32 V CA -0.808 61.527 62.300 0.059 0.000 0.940 32 V CB 2.054 33.893 31.823 0.026 0.000 1.021 32 V HN 0.140 nan 8.190 nan 0.000 0.426 33 E N 2.202 122.412 120.200 0.015 0.000 2.072 33 E HA -0.100 4.250 4.350 0.001 0.000 0.191 33 E C 0.486 177.071 176.600 -0.024 0.000 0.985 33 E CA 1.519 57.921 56.400 0.003 0.000 0.801 33 E CB 0.042 29.744 29.700 0.004 0.000 0.750 33 E HN 0.978 nan 8.360 nan 0.000 0.452 34 E N 1.610 121.790 120.200 -0.034 0.000 2.343 34 E HA 0.204 4.555 4.350 0.001 0.000 0.270 34 E C -1.139 175.423 176.600 -0.064 0.000 0.895 34 E CA -0.844 55.525 56.400 -0.053 0.000 0.767 34 E CB 1.175 30.855 29.700 -0.034 0.000 1.248 34 E HN -0.228 nan 8.360 nan 0.000 0.440 35 D N 2.061 122.418 120.400 -0.072 0.000 2.493 35 D HA 0.013 4.653 4.640 0.001 0.000 0.240 35 D C -0.273 176.028 176.300 0.002 0.000 1.142 35 D CA 0.478 54.456 54.000 -0.037 0.000 0.872 35 D CB 0.418 41.255 40.800 0.061 0.000 1.173 35 D HN 0.328 nan 8.370 nan 0.000 0.467 36 Q N 1.334 121.127 119.800 -0.012 0.000 2.678 36 Q HA 0.143 4.483 4.340 0.001 0.000 0.222 36 Q C -0.298 175.722 176.000 0.034 0.000 1.281 36 Q CA -0.111 55.677 55.803 -0.026 0.000 0.994 36 Q CB 0.320 28.994 28.738 -0.107 0.000 1.452 36 Q HN 0.283 nan 8.270 nan 0.000 0.570 37 T N 2.464 117.025 114.554 0.011 0.000 2.870 37 T HA 0.151 4.501 4.350 0.001 0.000 0.300 37 T C -0.192 174.449 174.700 -0.099 0.000 0.989 37 T CA -0.155 61.901 62.100 -0.073 0.000 1.139 37 T CB 0.466 69.283 68.868 -0.085 0.000 0.920 37 T HN 0.386 nan 8.240 nan 0.000 0.537 38 L N 3.208 124.340 121.223 -0.152 0.000 2.289 38 L HA 0.451 4.791 4.340 0.001 0.000 0.285 38 L C 0.184 176.981 176.870 -0.123 0.000 1.049 38 L CA -0.773 53.999 54.840 -0.113 0.000 0.804 38 L CB 1.485 43.485 42.059 -0.098 0.000 1.195 38 L HN 0.587 nan 8.230 nan 0.000 0.428 39 E N 3.721 123.869 120.200 -0.087 0.000 2.259 39 E HA 0.363 4.713 4.350 0.001 0.000 0.281 39 E C -0.942 175.614 176.600 -0.073 0.000 1.037 39 E CA 0.008 56.361 56.400 -0.078 0.000 0.854 39 E CB 0.957 30.622 29.700 -0.059 0.000 1.051 39 E HN 0.425 nan 8.360 nan 0.000 0.409 40 L N 5.669 126.847 121.223 -0.076 0.000 2.331 40 L HA 0.502 4.842 4.340 0.001 0.000 0.275 40 L C -1.922 174.914 176.870 -0.056 0.000 1.022 40 L CA -2.347 52.453 54.840 -0.067 0.000 0.812 40 L CB 1.301 43.317 42.059 -0.071 0.000 1.257 40 L HN 0.454 nan 8.230 nan 0.000 0.435 41 P HA -0.049 nan 4.420 nan 0.000 0.265 41 P C 0.635 177.908 177.300 -0.046 0.000 1.187 41 P CA 0.097 63.170 63.100 -0.045 0.000 0.766 41 P CB 0.670 32.344 31.700 -0.044 0.000 0.820 42 T N 0.454 114.983 114.554 -0.042 0.000 2.915 42 T HA -0.122 4.228 4.350 0.001 0.000 0.269 42 T C 1.730 176.404 174.700 -0.044 0.000 1.071 42 T CA 1.905 63.979 62.100 -0.043 0.000 1.132 42 T CB -0.547 68.299 68.868 -0.037 0.000 0.878 42 T HN 0.498 nan 8.240 nan 0.000 0.479 43 S N 1.045 116.722 115.700 -0.039 0.000 2.383 43 S HA 0.106 4.576 4.470 0.001 0.000 0.227 43 S C 2.447 177.023 174.600 -0.041 0.000 1.026 43 S CA 0.974 59.152 58.200 -0.036 0.000 0.981 43 S CB -0.817 62.366 63.200 -0.029 0.000 0.818 43 S HN 0.618 nan 8.310 nan 0.000 0.472 44 A N 2.445 125.239 122.820 -0.044 0.000 1.898 44 A HA -0.015 4.305 4.320 0.001 0.000 0.216 44 A C 2.255 179.804 177.584 -0.058 0.000 1.181 44 A CA 1.411 53.425 52.037 -0.038 0.000 0.620 44 A CB -0.574 18.404 19.000 -0.037 0.000 0.819 44 A HN 0.539 nan 8.150 nan 0.000 0.442 45 K N -0.374 119.983 120.400 -0.071 0.000 2.147 45 K HA -0.152 4.169 4.320 0.001 0.000 0.205 45 K C 1.359 177.885 176.600 -0.123 0.000 1.049 45 K CA 1.363 57.591 56.287 -0.098 0.000 0.936 45 K CB -0.216 32.236 32.500 -0.080 0.000 0.722 45 K HN 0.431 nan 8.250 nan 0.000 0.446 46 D N 1.078 121.422 120.400 -0.092 0.000 2.084 46 D HA -0.115 4.525 4.640 0.001 0.000 0.196 46 D C 1.911 178.144 176.300 -0.112 0.000 0.985 46 D CA 1.056 55.004 54.000 -0.087 0.000 0.826 46 D CB -0.241 40.527 40.800 -0.053 0.000 0.978 46 D HN 0.138 nan 8.370 nan 0.000 0.456 47 I N 1.214 121.729 120.570 -0.091 0.000 2.264 47 I HA -0.271 3.899 4.170 0.001 0.000 0.248 47 I C 2.441 178.401 176.117 -0.262 0.000 1.111 47 I CA 1.040 62.298 61.300 -0.070 0.000 1.382 47 I CB -0.204 37.816 38.000 0.034 0.000 1.060 47 I HN -0.074 nan 8.210 nan 0.000 0.418 48 A N 0.423 122.947 122.820 -0.493 0.000 1.873 48 A HA -0.251 4.070 4.320 0.001 0.000 0.215 48 A C 2.286 179.412 177.584 -0.765 0.000 1.186 48 A CA 1.921 53.219 52.037 -1.231 0.000 0.616 48 A CB -0.579 17.922 19.000 -0.831 0.000 0.823 48 A HN 0.461 nan 8.150 nan 0.000 0.442 49 E N -0.330 119.642 120.200 -0.380 0.000 2.031 49 E HA -0.249 4.102 4.350 0.001 0.000 0.193 49 E C 2.175 178.677 176.600 -0.163 0.000 0.994 49 E CA 1.598 57.865 56.400 -0.222 0.000 0.800 49 E CB -0.219 29.397 29.700 -0.141 0.000 0.752 49 E HN 0.700 nan 8.360 nan 0.000 0.447 50 Q N 0.000 119.719 119.800 -0.135 0.000 2.096 50 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 50 Q C 1.491 177.465 176.000 -0.044 0.000 0.982 50 Q CA 1.657 57.419 55.803 -0.069 0.000 0.850 50 Q CB -0.007 28.707 28.738 -0.040 0.000 0.901 50 Q HN 0.355 nan 8.270 nan 0.000 0.422 51 N N -1.001 117.660 118.700 -0.066 0.000 2.336 51 N HA 0.059 4.800 4.740 0.001 0.000 0.189 51 N C 0.222 175.786 175.510 0.090 0.000 1.113 51 N CA 0.707 53.795 53.050 0.063 0.000 0.858 51 N CB 1.112 39.737 38.487 0.230 0.000 0.970 51 N HN 0.317 nan 8.380 nan 0.000 0.471 52 G N 1.928 110.699 108.800 -0.048 0.000 2.225 52 G HA2 -0.260 3.700 3.960 0.001 0.000 0.264 52 G HA3 -0.260 3.700 3.960 0.001 0.000 0.264 52 G C -0.240 174.722 174.900 0.104 0.000 1.060 52 G CA 0.311 45.414 45.100 0.006 0.000 0.833 52 G HN 0.480 nan 8.290 nan 0.000 0.498 53 F N -1.220 118.743 119.950 0.022 0.000 2.577 53 F HA 0.770 5.298 4.527 0.001 0.000 0.318 53 F C -0.154 175.658 175.800 0.021 0.000 1.065 53 F CA -2.152 55.864 58.000 0.026 0.000 0.929 53 F CB 1.241 40.257 39.000 0.027 0.000 1.237 53 F HN -0.046 nan 8.300 nan 0.000 0.468 54 D N 2.476 123.015 120.400 0.231 0.000 2.399 54 D HA 0.309 4.950 4.640 0.001 0.000 0.241 54 D C -0.621 175.803 176.300 0.207 0.000 1.133 54 D CA 0.509 54.592 54.000 0.138 0.000 0.890 54 D CB 2.018 42.900 40.800 0.137 0.000 1.201 54 D HN 0.694 nan 8.370 nan 0.000 0.432 55 I N 1.175 121.795 120.570 0.084 0.000 2.534 55 I HA 0.250 4.421 4.170 0.001 0.000 0.288 55 I C -1.163 174.960 176.117 0.010 0.000 1.077 55 I CA -0.608 60.745 61.300 0.089 0.000 1.051 55 I CB 1.107 39.149 38.000 0.069 0.000 1.234 55 I HN 0.087 nan 8.210 nan 0.000 0.425 56 K N 4.911 125.312 120.400 0.002 0.000 2.513 56 K HA 0.608 4.928 4.320 0.001 0.000 0.251 56 K C -0.688 175.782 176.600 -0.217 0.000 0.939 56 K CA -0.647 55.563 56.287 -0.130 0.000 0.793 56 K CB 2.298 34.758 32.500 -0.067 0.000 1.241 56 K HN 0.665 nan 8.250 nan 0.000 0.431 57 G N 2.072 110.637 108.800 -0.391 0.000 2.415 57 G HA2 0.611 4.571 3.960 0.001 0.000 0.327 57 G HA3 0.611 4.571 3.960 0.001 0.000 0.327 57 G C -1.434 173.107 174.900 -0.599 0.000 1.182 57 G CA -0.239 44.664 45.100 -0.328 0.000 0.924 57 G HN 0.433 nan 8.290 nan 0.000 0.470 58 Y N -0.100 120.178 120.300 -0.036 0.000 2.609 58 Y HA 0.691 5.241 4.550 0.001 0.000 0.342 58 Y C 0.280 176.099 175.900 -0.134 0.000 1.058 58 Y CA -1.107 56.931 58.100 -0.103 0.000 1.055 58 Y CB 2.758 41.147 38.460 -0.118 0.000 1.292 58 Y HN 0.540 nan 8.280 nan 0.000 0.476 59 R N 1.418 121.881 120.500 -0.061 0.000 2.575 59 R HA 0.606 4.947 4.340 0.001 0.000 0.293 59 R C -2.192 173.949 176.300 -0.266 0.000 0.983 59 R CA -0.464 55.581 56.100 -0.092 0.000 0.887 59 R CB 1.091 31.362 30.300 -0.048 0.000 1.184 59 R HN 0.620 nan 8.270 nan 0.000 0.445 60 F N 0.834 120.842 119.950 0.096 0.000 2.538 60 F HA 0.532 5.059 4.527 0.001 0.000 0.325 60 F C 0.666 176.520 175.800 0.090 0.000 1.066 60 F CA -0.463 57.612 58.000 0.125 0.000 0.946 60 F CB 2.542 41.687 39.000 0.241 0.000 1.199 60 F HN 0.355 nan 8.300 nan 0.000 0.473 61 T N 0.730 115.463 114.554 0.299 0.000 2.865 61 T HA 0.879 5.229 4.350 0.001 0.000 0.294 61 T C -1.328 173.459 174.700 0.145 0.000 1.119 61 T CA -0.456 61.743 62.100 0.165 0.000 1.007 61 T CB 1.518 70.439 68.868 0.089 0.000 1.225 61 T HN 0.848 nan 8.240 nan 0.000 0.515 62 A N 1.742 124.614 122.820 0.086 0.000 2.486 62 A HA 0.837 5.158 4.320 0.001 0.000 0.289 62 A C -0.375 177.215 177.584 0.009 0.000 1.176 62 A CA -0.869 51.197 52.037 0.047 0.000 0.757 62 A CB 1.321 20.357 19.000 0.061 0.000 1.337 62 A HN 0.907 nan 8.150 nan 0.000 0.423 63 R N 0.079 120.566 120.500 -0.021 0.000 2.641 63 R HA 0.224 4.565 4.340 0.001 0.000 0.269 63 R C -0.155 176.136 176.300 -0.015 0.000 1.074 63 R CA -0.103 55.976 56.100 -0.034 0.000 1.133 63 R CB 0.432 30.694 30.300 -0.063 0.000 1.029 63 R HN 0.786 nan 8.270 nan 0.000 0.488 64 E N 2.086 122.277 120.200 -0.015 0.000 2.360 64 E HA -0.014 4.337 4.350 0.001 0.000 0.269 64 E C -1.040 175.554 176.600 -0.009 0.000 1.022 64 E CA 0.433 56.828 56.400 -0.008 0.000 0.887 64 E CB 0.700 30.395 29.700 -0.008 0.000 0.990 64 E HN 0.373 nan 8.360 nan 0.000 0.426 65 E N 3.208 123.407 120.200 -0.002 0.000 2.221 65 E HA 0.148 4.498 4.350 0.001 0.000 0.268 65 E C 0.282 176.882 176.600 -0.000 0.000 0.933 65 E CA -0.662 55.737 56.400 -0.002 0.000 0.809 65 E CB 1.500 31.201 29.700 0.003 0.000 1.190 65 E HN 0.623 nan 8.360 nan 0.000 0.406 66 Q N -0.006 119.794 119.800 -0.001 0.000 2.212 66 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 66 Q C 1.521 177.522 176.000 0.002 0.000 0.950 66 Q CA 1.442 57.245 55.803 -0.000 0.000 0.863 66 Q CB 0.319 29.056 28.738 -0.002 0.000 0.944 66 Q HN 0.602 nan 8.270 nan 0.000 0.465 67 T N -2.286 112.270 114.554 0.004 0.000 3.069 67 T HA 0.274 4.624 4.350 0.001 0.000 0.252 67 T C 0.487 175.192 174.700 0.008 0.000 1.053 67 T CA -0.174 61.929 62.100 0.006 0.000 0.964 67 T CB 0.419 69.291 68.868 0.006 0.000 1.005 67 T HN -0.081 nan 8.240 nan 0.000 0.532 68 R N 0.843 121.349 120.500 0.009 0.000 2.564 68 R HA 0.445 4.786 4.340 0.001 0.000 0.284 68 R C -1.109 175.200 176.300 0.015 0.000 1.031 68 R CA -0.659 55.449 56.100 0.014 0.000 0.904 68 R CB 1.669 31.979 30.300 0.017 0.000 1.199 68 R HN 0.132 nan 8.270 nan 0.000 0.443 69 K N 2.559 122.969 120.400 0.017 0.000 2.219 69 K HA 0.197 4.517 4.320 0.001 0.000 0.258 69 K C -0.223 176.392 176.600 0.024 0.000 1.008 69 K CA -0.303 55.995 56.287 0.018 0.000 0.928 69 K CB 0.554 33.066 32.500 0.019 0.000 0.983 69 K HN 0.383 nan 8.250 nan 0.000 0.484 70 R N 1.972 122.486 120.500 0.024 0.000 2.484 70 R HA 0.013 4.354 4.340 0.001 0.000 0.293 70 R C -0.007 176.315 176.300 0.036 0.000 1.023 70 R CA 0.235 56.352 56.100 0.030 0.000 1.037 70 R CB 0.113 30.429 30.300 0.027 0.000 0.951 70 R HN 0.367 nan 8.270 nan 0.000 0.418 71 R N 3.409 123.935 120.500 0.043 0.000 3.070 71 R HA 0.253 4.593 4.340 0.001 0.000 0.252 71 R C -0.180 176.148 176.300 0.047 0.000 1.370 71 R CA -0.235 55.896 56.100 0.052 0.000 1.482 71 R CB 0.247 30.581 30.300 0.057 0.000 1.220 71 R HN 0.483 nan 8.270 nan 0.000 0.622 72 I N 2.002 122.597 120.570 0.042 0.000 2.395 72 I HA 0.195 4.366 4.170 0.001 0.000 0.289 72 I C -0.137 175.990 176.117 0.017 0.000 1.023 72 I CA -0.364 60.949 61.300 0.023 0.000 1.350 72 I CB 1.454 39.465 38.000 0.019 0.000 1.409 72 I HN 0.080 nan 8.210 nan 0.000 0.507 73 V N 7.143 127.044 119.914 -0.023 0.000 2.808 73 V HA 0.451 4.571 4.120 0.001 0.000 0.308 73 V C -0.512 175.524 176.094 -0.096 0.000 1.099 73 V CA -0.719 61.548 62.300 -0.054 0.000 0.920 73 V CB 2.592 34.402 31.823 -0.021 0.000 1.014 73 V HN 0.635 nan 8.190 nan 0.000 0.425 74 R N 2.488 122.905 120.500 -0.139 0.000 2.387 74 R HA 0.716 5.056 4.340 0.001 0.000 0.314 74 R C -0.872 175.365 176.300 -0.105 0.000 0.958 74 R CA -0.511 55.523 56.100 -0.109 0.000 0.846 74 R CB 2.089 32.325 30.300 -0.108 0.000 1.147 74 R HN 0.613 nan 8.270 nan 0.000 0.447 75 V N -0.296 119.595 119.914 -0.037 0.000 2.581 75 V HA 0.872 4.993 4.120 0.001 0.000 0.303 75 V C 0.005 176.123 176.094 0.039 0.000 1.041 75 V CA -0.572 61.744 62.300 0.027 0.000 0.907 75 V CB 1.854 33.756 31.823 0.131 0.000 0.994 75 V HN 0.783 nan 8.190 nan 0.000 0.442 76 G N 3.347 112.161 108.800 0.024 0.000 2.502 76 G HA2 0.720 4.680 3.960 0.001 0.000 0.311 76 G HA3 0.720 4.680 3.960 0.001 0.000 0.311 76 G C -0.290 174.626 174.900 0.027 0.000 1.270 76 G CA -0.222 44.884 45.100 0.010 0.000 0.948 76 G HN 1.559 nan 8.290 nan 0.000 0.487 77 A N 3.340 126.202 122.820 0.071 0.000 2.260 77 A HA 0.711 5.032 4.320 0.001 0.000 0.308 77 A C -0.010 177.584 177.584 0.017 0.000 1.254 77 A CA -0.516 51.566 52.037 0.075 0.000 0.874 77 A CB 0.345 19.428 19.000 0.140 0.000 1.153 77 A HN 0.673 nan 8.150 nan 0.000 0.527 78 I N 3.160 123.702 120.570 -0.047 0.000 2.330 78 I HA 0.226 4.396 4.170 0.001 0.000 0.289 78 I C 0.223 176.309 176.117 -0.051 0.000 1.001 78 I CA -0.313 60.931 61.300 -0.092 0.000 1.193 78 I CB 1.459 39.342 38.000 -0.194 0.000 1.345 78 I HN 0.849 nan 8.210 nan 0.000 0.461 79 Q N 7.799 127.589 119.800 -0.016 0.000 2.293 79 Q HA 0.538 4.879 4.340 0.001 0.000 0.261 79 Q C -1.305 174.686 176.000 -0.014 0.000 0.960 79 Q CA -0.807 54.995 55.803 -0.000 0.000 0.882 79 Q CB 2.102 30.862 28.738 0.037 0.000 1.275 79 Q HN 0.727 nan 8.270 nan 0.000 0.445 80 N N 0.901 119.595 118.700 -0.010 0.000 2.732 80 N HA 0.361 5.102 4.740 0.001 0.000 0.259 80 N C -1.327 174.186 175.510 0.005 0.000 1.402 80 N CA -0.504 52.549 53.050 0.006 0.000 0.829 80 N CB 1.947 40.446 38.487 0.019 0.000 1.495 80 N HN 0.742 nan 8.380 nan 0.000 0.511 81 S N -0.496 115.218 115.700 0.023 0.000 2.718 81 S HA 0.632 5.102 4.470 0.001 0.000 0.300 81 S C 0.658 175.276 174.600 0.030 0.000 1.117 81 S CA -0.943 57.265 58.200 0.013 0.000 1.002 81 S CB 0.700 63.918 63.200 0.030 0.000 1.092 81 S HN 0.668 nan 8.310 nan 0.000 0.542 82 I N -0.484 120.093 120.570 0.012 0.000 3.079 82 I HA 0.462 4.633 4.170 0.001 0.000 0.295 82 I C 0.276 176.410 176.117 0.030 0.000 1.094 82 I CA -0.796 60.515 61.300 0.018 0.000 1.295 82 I CB 0.540 38.530 38.000 -0.016 0.000 1.443 82 I HN 0.434 nan 8.210 nan 0.000 0.607 83 V N 3.756 123.692 119.914 0.036 0.000 2.870 83 V HA 0.223 4.344 4.120 0.001 0.000 0.232 83 V C 0.738 176.853 176.094 0.036 0.000 1.161 83 V CA 0.661 62.989 62.300 0.046 0.000 1.204 83 V CB 0.441 32.300 31.823 0.061 0.000 1.003 83 V HN 0.789 nan 8.190 nan 0.000 0.499 84 I N -0.265 120.326 120.570 0.035 0.000 2.822 84 I HA 0.600 4.770 4.170 0.001 0.000 0.312 84 I C -2.459 173.675 176.117 0.028 0.000 1.011 84 I CA -2.437 58.881 61.300 0.031 0.000 1.105 84 I CB 1.495 39.514 38.000 0.033 0.000 1.291 84 I HN 0.083 nan 8.210 nan 0.000 0.474 85 P HA 0.001 nan 4.420 nan 0.000 0.266 85 P C 0.701 178.033 177.300 0.053 0.000 1.193 85 P CA 0.060 63.173 63.100 0.021 0.000 0.770 85 P CB 0.459 32.176 31.700 0.029 0.000 0.836 86 T N -2.782 111.793 114.554 0.035 0.000 3.113 86 T HA -0.052 4.298 4.350 0.001 0.000 0.263 86 T C 0.830 175.712 174.700 0.303 0.000 1.143 86 T CA 0.766 62.962 62.100 0.159 0.000 1.090 86 T CB -1.163 67.689 68.868 -0.027 0.000 0.922 86 T HN 0.540 nan 8.240 nan 0.000 0.521 87 T N -0.158 114.500 114.554 0.173 0.000 3.471 87 T HA 0.770 5.121 4.350 0.001 0.000 0.355 87 T C -0.198 174.550 174.700 0.081 0.000 1.775 87 T CA -0.403 61.779 62.100 0.136 0.000 1.305 87 T CB -0.006 68.925 68.868 0.104 0.000 1.171 87 T HN 0.597 nan 8.240 nan 0.000 0.776 88 A N 2.644 125.510 122.820 0.077 0.000 2.601 88 A HA 0.795 5.115 4.320 0.001 0.000 0.291 88 A C -3.152 174.438 177.584 0.012 0.000 1.075 88 A CA -1.757 50.302 52.037 0.038 0.000 0.671 88 A CB 0.426 19.452 19.000 0.044 0.000 1.277 88 A HN 0.382 nan 8.150 nan 0.000 0.417 89 P HA 0.167 nan 4.420 nan 0.000 0.264 89 P C 1.107 178.351 177.300 -0.093 0.000 1.193 89 P CA 0.071 63.126 63.100 -0.074 0.000 0.763 89 P CB 0.134 31.787 31.700 -0.079 0.000 0.810 90 I N 1.002 121.466 120.570 -0.176 0.000 2.454 90 I HA -0.212 3.958 4.170 0.001 0.000 0.254 90 I C 1.557 177.434 176.117 -0.401 0.000 1.156 90 I CA 1.521 62.629 61.300 -0.321 0.000 1.433 90 I CB -0.642 36.910 38.000 -0.746 0.000 1.082 90 I HN 0.258 nan 8.210 nan 0.000 0.432 91 E N 1.018 121.020 120.200 -0.330 0.000 2.106 91 E HA -0.205 4.145 4.350 0.001 0.000 0.192 91 E C 2.001 178.439 176.600 -0.270 0.000 0.984 91 E CA 1.087 57.294 56.400 -0.321 0.000 0.806 91 E CB 0.034 29.588 29.700 -0.244 0.000 0.750 91 E HN 0.423 nan 8.360 nan 0.000 0.458 92 K N 0.528 120.827 120.400 -0.167 0.000 2.103 92 K HA -0.089 4.231 4.320 0.001 0.000 0.204 92 K C 2.052 178.602 176.600 -0.083 0.000 1.052 92 K CA 1.010 57.231 56.287 -0.110 0.000 0.945 92 K CB 0.047 32.512 32.500 -0.059 0.000 0.722 92 K HN 0.083 nan 8.250 nan 0.000 0.443 93 Q N -0.245 119.536 119.800 -0.031 0.000 2.050 93 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 93 Q C 2.251 178.249 176.000 -0.004 0.000 0.980 93 Q CA 1.579 57.415 55.803 0.055 0.000 0.840 93 Q CB -0.167 28.712 28.738 0.236 0.000 0.898 93 Q HN 0.237 nan 8.270 nan 0.000 0.424 94 R N 1.008 121.449 120.500 -0.099 0.000 2.075 94 R HA -0.139 4.201 4.340 0.001 0.000 0.232 94 R C 1.902 177.846 176.300 -0.593 0.000 1.126 94 R CA 1.305 57.207 56.100 -0.331 0.000 0.963 94 R CB 0.073 30.088 30.300 -0.475 0.000 0.858 94 R HN 0.256 nan 8.270 nan 0.000 0.435 95 E N -0.097 119.779 120.200 -0.541 0.000 2.110 95 E HA -0.185 4.166 4.350 0.001 0.000 0.193 95 E C 1.895 178.486 176.600 -0.014 0.000 0.988 95 E CA 1.140 57.334 56.400 -0.343 0.000 0.804 95 E CB -0.067 29.503 29.700 -0.218 0.000 0.745 95 E HN 0.489 nan 8.360 nan 0.000 0.458 96 A N 1.060 123.870 122.820 -0.017 0.000 1.933 96 A HA -0.154 4.167 4.320 0.001 0.000 0.218 96 A C 2.119 179.775 177.584 0.119 0.000 1.175 96 A CA 1.005 53.078 52.037 0.060 0.000 0.628 96 A CB -0.467 18.558 19.000 0.041 0.000 0.814 96 A HN 0.135 nan 8.150 nan 0.000 0.444 97 I N -2.399 118.238 120.570 0.111 0.000 2.353 97 I HA -0.226 3.944 4.170 0.001 0.000 0.248 97 I C 2.377 178.751 176.117 0.428 0.000 1.119 97 I CA 0.655 62.081 61.300 0.211 0.000 1.417 97 I CB -0.338 37.744 38.000 0.137 0.000 1.078 97 I HN 0.433 nan 8.210 nan 0.000 0.421 98 W N 1.814 123.210 121.300 0.160 0.000 2.315 98 W HA -0.220 4.440 4.660 0.001 0.000 0.323 98 W C 2.594 179.221 176.519 0.180 0.000 1.233 98 W CA 1.112 58.593 57.345 0.226 0.000 1.267 98 W CB -1.434 28.099 29.460 0.122 0.000 1.160 98 W HN 0.170 nan 8.180 nan 0.000 0.474 99 N N 0.185 119.114 118.700 0.381 0.000 2.149 99 N HA -0.185 4.556 4.740 0.001 0.000 0.188 99 N C 1.643 177.261 175.510 0.181 0.000 1.019 99 N CA 1.861 55.052 53.050 0.236 0.000 0.857 99 N CB -0.724 37.872 38.487 0.182 0.000 0.997 99 N HN 0.277 nan 8.380 nan 0.000 0.426 100 K N 0.833 121.343 120.400 0.183 0.000 2.025 100 K HA -0.004 4.316 4.320 0.001 0.000 0.207 100 K C 1.761 178.402 176.600 0.069 0.000 1.049 100 K CA 0.846 57.209 56.287 0.128 0.000 0.933 100 K CB -0.021 32.554 32.500 0.124 0.000 0.714 100 K HN -0.130 nan 8.250 nan 0.000 0.438 101 V N 1.688 121.676 119.914 0.122 0.000 2.515 101 V HA -0.202 3.919 4.120 0.001 0.000 0.250 101 V C 2.092 178.164 176.094 -0.037 0.000 1.058 101 V CA 1.684 63.986 62.300 0.002 0.000 1.064 101 V CB -0.423 31.418 31.823 0.031 0.000 0.675 101 V HN 0.340 nan 8.190 nan 0.000 0.461 102 K N 0.464 120.896 120.400 0.055 0.000 2.032 102 K HA -0.212 4.108 4.320 0.001 0.000 0.209 102 K C 2.324 178.954 176.600 0.050 0.000 1.048 102 K CA 2.102 58.417 56.287 0.047 0.000 0.927 102 K CB -0.485 32.065 32.500 0.083 0.000 0.712 102 K HN 0.694 nan 8.250 nan 0.000 0.441 103 T N -1.097 113.493 114.554 0.059 0.000 2.951 103 T HA -0.049 4.302 4.350 0.001 0.000 0.268 103 T C 1.862 176.592 174.700 0.050 0.000 1.073 103 T CA 0.780 62.934 62.100 0.090 0.000 1.134 103 T CB -0.075 68.885 68.868 0.154 0.000 0.884 103 T HN 0.060 nan 8.240 nan 0.000 0.479 104 M N 0.334 119.856 119.600 -0.131 0.000 2.132 104 M HA 0.160 4.641 4.480 0.001 0.000 0.263 104 M C 2.315 178.507 176.300 -0.181 0.000 1.065 104 M CA 1.489 56.580 55.300 -0.347 0.000 1.122 104 M CB -0.470 31.778 32.600 -0.588 0.000 1.365 104 M HN 0.241 nan 8.290 nan 0.000 0.411 105 I N 0.094 120.578 120.570 -0.143 0.000 2.286 105 I HA -0.289 3.881 4.170 0.001 0.000 0.248 105 I C 2.597 178.609 176.117 -0.174 0.000 1.115 105 I CA 1.193 62.421 61.300 -0.120 0.000 1.392 105 I CB -0.394 37.573 38.000 -0.056 0.000 1.065 105 I HN 0.310 nan 8.210 nan 0.000 0.418 106 K N 1.258 121.591 120.400 -0.112 0.000 2.057 106 K HA -0.197 4.124 4.320 0.001 0.000 0.207 106 K C 2.227 178.694 176.600 -0.222 0.000 1.049 106 K CA 1.510 57.657 56.287 -0.233 0.000 0.931 106 K CB -0.092 32.407 32.500 -0.002 0.000 0.714 106 K HN 0.290 nan 8.250 nan 0.000 0.440 107 A N 1.107 123.894 122.820 -0.056 0.000 1.908 107 A HA -0.139 4.181 4.320 0.001 0.000 0.218 107 A C 2.314 179.859 177.584 -0.066 0.000 1.181 107 A CA 1.992 54.035 52.037 0.011 0.000 0.627 107 A CB -0.782 18.357 19.000 0.230 0.000 0.818 107 A HN 0.477 nan 8.150 nan 0.000 0.445 108 A N -0.221 122.536 122.820 -0.105 0.000 1.933 108 A HA 0.164 4.485 4.320 0.001 0.000 0.218 108 A C 2.503 179.974 177.584 -0.187 0.000 1.175 108 A CA 2.079 54.041 52.037 -0.124 0.000 0.628 108 A CB -1.003 17.921 19.000 -0.127 0.000 0.814 108 A HN 1.067 nan 8.150 nan 0.000 0.444 109 A N -0.128 122.500 122.820 -0.321 0.000 1.883 109 A HA -0.198 4.122 4.320 0.001 0.000 0.217 109 A C 1.907 179.340 177.584 -0.252 0.000 1.186 109 A CA 1.705 53.505 52.037 -0.396 0.000 0.624 109 A CB -0.538 17.898 19.000 -0.939 0.000 0.822 109 A HN 0.627 nan 8.150 nan 0.000 0.444 110 E N -0.575 119.491 120.200 -0.223 0.000 2.347 110 E HA 0.063 4.414 4.350 0.001 0.000 0.196 110 E C 1.865 178.409 176.600 -0.093 0.000 1.008 110 E CA 0.516 56.838 56.400 -0.130 0.000 0.852 110 E CB -0.145 29.494 29.700 -0.103 0.000 0.783 110 E HN 0.614 nan 8.360 nan 0.000 0.505 111 A N 0.324 123.087 122.820 -0.095 0.000 2.208 111 A HA 0.215 4.535 4.320 0.001 0.000 0.209 111 A C 1.649 179.185 177.584 -0.081 0.000 1.161 111 A CA 0.804 52.797 52.037 -0.074 0.000 0.782 111 A CB -0.196 18.770 19.000 -0.057 0.000 0.816 111 A HN 0.303 nan 8.150 nan 0.000 0.477 112 G N -1.794 106.947 108.800 -0.099 0.000 2.132 112 G HA2 -0.235 3.725 3.960 0.001 0.000 0.228 112 G HA3 -0.235 3.725 3.960 0.001 0.000 0.228 112 G C 0.224 175.047 174.900 -0.129 0.000 1.000 112 G CA -0.102 44.938 45.100 -0.099 0.000 0.693 112 G HN 0.554 nan 8.290 nan 0.000 0.515 113 C N -0.440 118.774 119.300 -0.143 0.000 2.700 113 C HA 0.418 4.878 4.460 0.001 0.000 0.397 113 C C 1.808 176.642 174.990 -0.261 0.000 1.301 113 C CA 0.769 59.684 59.018 -0.172 0.000 2.219 113 C CB 0.491 28.148 27.740 -0.138 0.000 2.699 113 C HN 0.681 nan 8.230 nan 0.000 0.669 114 N N -0.175 118.292 118.700 -0.387 0.000 2.382 114 N HA 0.320 5.061 4.740 0.001 0.000 0.200 114 N C -0.702 174.505 175.510 -0.505 0.000 1.122 114 N CA 0.139 52.725 53.050 -0.774 0.000 0.870 114 N CB 0.261 37.882 38.487 -1.442 0.000 1.176 114 N HN 0.534 nan 8.380 nan 0.000 0.474 115 I N 1.072 121.487 120.570 -0.259 0.000 2.498 115 I HA 0.411 4.581 4.170 0.001 0.000 0.290 115 I C -1.141 174.910 176.117 -0.109 0.000 1.032 115 I CA -0.959 60.277 61.300 -0.107 0.000 1.073 115 I CB 2.582 40.598 38.000 0.027 0.000 1.251 115 I HN -0.303 nan 8.210 nan 0.000 0.426 116 V N 4.671 124.490 119.914 -0.159 0.000 2.735 116 V HA 0.512 4.633 4.120 0.001 0.000 0.310 116 V C -0.911 175.002 176.094 -0.300 0.000 1.061 116 V CA -0.551 61.639 62.300 -0.182 0.000 0.913 116 V CB 2.152 33.874 31.823 -0.168 0.000 1.005 116 V HN 0.907 nan 8.190 nan 0.000 0.428 117 C N 3.783 122.904 119.300 -0.299 0.000 2.698 117 C HA 0.860 5.320 4.460 0.001 0.000 0.309 117 C C 0.479 175.320 174.990 -0.250 0.000 1.186 117 C CA 0.132 58.919 59.018 -0.386 0.000 1.474 117 C CB 1.520 28.849 27.740 -0.685 0.000 2.020 117 C HN 1.122 nan 8.230 nan 0.000 0.474 118 T N 2.439 116.835 114.554 -0.264 0.000 2.923 118 T HA 0.545 4.896 4.350 0.001 0.000 0.281 118 T C 0.014 174.681 174.700 -0.054 0.000 0.995 118 T CA -0.378 61.580 62.100 -0.237 0.000 0.985 118 T CB 1.184 69.746 68.868 -0.511 0.000 1.114 118 T HN 0.961 nan 8.240 nan 0.000 0.548 119 Q N 0.226 120.035 119.800 0.015 0.000 2.414 119 Q HA 0.298 4.639 4.340 0.001 0.000 0.206 119 Q C -0.073 176.014 176.000 0.146 0.000 1.058 119 Q CA -0.778 55.069 55.803 0.074 0.000 1.025 119 Q CB 0.445 29.204 28.738 0.035 0.000 1.196 119 Q HN 0.818 nan 8.270 nan 0.000 0.586 120 E N -0.440 119.837 120.200 0.128 0.000 2.360 120 E HA 0.231 4.581 4.350 0.001 0.000 0.269 120 E C -0.462 176.297 176.600 0.265 0.000 1.022 120 E CA 0.597 57.108 56.400 0.185 0.000 0.887 120 E CB 0.292 30.099 29.700 0.178 0.000 0.990 120 E HN 0.763 nan 8.360 nan 0.000 0.426 121 A N 5.635 128.624 122.820 0.281 0.000 2.560 121 A HA -0.153 4.168 4.320 0.001 0.000 0.299 121 A C 0.854 178.563 177.584 0.208 0.000 1.484 121 A CA 1.180 53.367 52.037 0.250 0.000 0.749 121 A CB -2.129 17.063 19.000 0.319 0.000 1.072 121 A HN 0.882 nan 8.150 nan 0.000 0.426 122 W N -0.902 120.471 121.300 0.122 0.000 2.465 122 W HA -0.040 4.620 4.660 -0.000 0.000 0.268 122 W C 1.038 177.623 176.519 0.110 0.000 1.242 122 W CA 1.188 58.587 57.345 0.090 0.000 1.248 122 W CB -1.176 28.338 29.460 0.090 0.000 1.118 122 W HN 0.509 nan 8.180 nan 0.000 0.587 123 T N 1.795 116.002 114.554 -0.578 0.000 3.113 123 T HA 0.075 4.426 4.350 0.001 0.000 0.256 123 T C 0.726 175.265 174.700 -0.268 0.000 1.131 123 T CA 0.874 62.574 62.100 -0.666 0.000 1.074 123 T CB -0.263 68.232 68.868 -0.622 0.000 0.944 123 T HN 0.296 nan 8.240 nan 0.000 0.516 124 M N -0.018 119.409 119.600 -0.288 0.000 2.618 124 M HA 0.665 5.145 4.480 0.001 0.000 0.281 124 M C -3.043 173.050 176.300 -0.343 0.000 1.267 124 M CA -2.358 52.595 55.300 -0.579 0.000 0.845 124 M CB 1.869 33.814 32.600 -1.092 0.000 1.732 124 M HN -0.405 nan 8.290 nan 0.000 0.461 125 P HA 0.085 nan 4.420 nan 0.000 0.272 125 P C -1.046 176.170 177.300 -0.140 0.000 1.223 125 P CA 0.177 63.178 63.100 -0.165 0.000 0.784 125 P CB 0.300 31.897 31.700 -0.172 0.000 0.923 126 F N 2.108 122.054 119.950 -0.007 0.000 2.652 126 F HA 0.288 4.815 4.527 0.001 0.000 0.352 126 F C 1.375 177.096 175.800 -0.132 0.000 1.259 126 F CA -0.230 57.825 58.000 0.092 0.000 1.249 126 F CB -0.533 38.663 39.000 0.327 0.000 1.628 126 F HN 0.371 nan 8.300 nan 0.000 0.654 127 A N 2.925 125.143 122.820 -1.003 0.000 2.238 127 A HA 0.012 4.333 4.320 0.001 0.000 0.208 127 A C 1.482 178.179 177.584 -1.478 0.000 1.177 127 A CA 0.206 51.297 52.037 -1.578 0.000 0.804 127 A CB -1.079 16.647 19.000 -2.123 0.000 0.823 127 A HN 0.612 nan 8.150 nan 0.000 0.482 128 F N -0.368 118.954 119.950 -1.046 0.000 2.699 128 F HA -0.128 4.400 4.527 0.001 0.000 0.298 128 F C 2.443 177.856 175.800 -0.645 0.000 1.154 128 F CA 0.832 58.282 58.000 -0.916 0.000 1.457 128 F CB -0.914 37.491 39.000 -0.992 0.000 1.106 128 F HN 0.524 nan 8.300 nan 0.000 0.585 129 C N -1.254 117.534 119.300 -0.853 0.000 2.464 129 C HA -0.049 4.412 4.460 0.001 0.000 0.278 129 C C 2.816 177.135 174.990 -1.118 0.000 1.375 129 C CA 0.737 59.053 59.018 -1.170 0.000 1.761 129 C CB -1.647 24.884 27.740 -2.015 0.000 1.944 129 C HN 0.546 nan 8.230 nan 0.000 0.509 130 T N -2.235 111.718 114.554 -1.003 0.000 2.904 130 T HA 0.014 4.364 4.350 0.001 0.000 0.267 130 T C 1.387 175.931 174.700 -0.260 0.000 1.059 130 T CA 1.178 62.918 62.100 -0.599 0.000 1.137 130 T CB -0.590 67.963 68.868 -0.524 0.000 0.879 130 T HN 0.654 nan 8.240 nan 0.000 0.467 131 R N 0.940 121.333 120.500 -0.179 0.000 3.989 131 R HA -0.121 4.219 4.340 0.001 0.000 0.377 131 R C -0.823 175.424 176.300 -0.089 0.000 1.158 131 R CA 1.052 57.091 56.100 -0.102 0.000 1.035 131 R CB -1.999 28.212 30.300 -0.148 0.000 1.557 131 R HN 0.669 nan 8.270 nan 0.000 0.551 132 E N 0.649 120.879 120.200 0.050 0.000 2.283 132 E HA 0.116 4.467 4.350 0.001 0.000 0.278 132 E C 0.514 177.203 176.600 0.147 0.000 1.027 132 E CA -0.542 55.939 56.400 0.134 0.000 0.843 132 E CB 0.835 30.705 29.700 0.283 0.000 1.062 132 E HN 0.000 nan 8.360 nan 0.000 0.401 133 K N 1.782 122.103 120.400 -0.131 0.000 2.356 133 K HA 0.137 4.458 4.320 0.001 0.000 0.195 133 K C -0.177 175.976 176.600 -0.746 0.000 1.037 133 K CA 0.493 56.484 56.287 -0.493 0.000 1.014 133 K CB 0.311 32.271 32.500 -0.900 0.000 0.815 133 K HN 0.365 nan 8.250 nan 0.000 0.507 134 F N 1.553 121.481 119.950 -0.036 0.000 2.518 134 F HA 0.270 4.798 4.527 0.001 0.000 0.323 134 F C -1.705 173.814 175.800 -0.468 0.000 1.129 134 F CA -2.078 55.812 58.000 -0.184 0.000 0.920 134 F CB 1.896 40.818 39.000 -0.130 0.000 1.160 134 F HN -0.188 nan 8.300 nan 0.000 0.440 135 P HA 0.088 nan 4.420 nan 0.000 0.261 135 P C 0.590 177.742 177.300 -0.247 0.000 1.352 135 P CA 0.083 62.981 63.100 -0.336 0.000 0.891 135 P CB -0.096 31.373 31.700 -0.386 0.000 1.383 136 W N -0.645 120.690 121.300 0.058 0.000 2.392 136 W HA -0.088 4.573 4.660 0.001 0.000 0.279 136 W C 2.024 178.587 176.519 0.073 0.000 1.225 136 W CA 0.033 57.420 57.345 0.071 0.000 1.233 136 W CB -1.270 28.097 29.460 -0.156 0.000 1.122 136 W HN 0.021 nan 8.180 nan 0.000 0.561 137 C N 0.083 119.475 119.300 0.153 0.000 2.446 137 C HA -0.113 4.348 4.460 0.001 0.000 0.279 137 C C 2.136 177.188 174.990 0.102 0.000 1.366 137 C CA 0.732 59.811 59.018 0.103 0.000 1.763 137 C CB -1.073 26.637 27.740 -0.049 0.000 1.929 137 C HN 0.349 nan 8.230 nan 0.000 0.509 138 E N -0.131 120.103 120.200 0.056 0.000 2.463 138 E HA -0.142 4.209 4.350 0.001 0.000 0.201 138 E C 1.349 177.908 176.600 -0.067 0.000 1.045 138 E CA 0.824 57.209 56.400 -0.024 0.000 0.872 138 E CB -0.159 29.474 29.700 -0.110 0.000 0.797 138 E HN 0.722 nan 8.360 nan 0.000 0.538 139 F N 1.169 121.129 119.950 0.017 0.000 2.456 139 F HA 0.041 4.569 4.527 0.001 0.000 0.298 139 F C 1.368 177.184 175.800 0.026 0.000 1.104 139 F CA 0.000 58.007 58.000 0.011 0.000 1.435 139 F CB 0.124 39.137 39.000 0.022 0.000 1.078 139 F HN -0.148 nan 8.300 nan 0.000 0.546 140 A N 1.360 124.306 122.820 0.209 0.000 2.477 140 A HA 0.332 4.653 4.320 0.001 0.000 0.246 140 A C 0.067 177.724 177.584 0.121 0.000 1.078 140 A CA -0.132 52.004 52.037 0.164 0.000 0.770 140 A CB -0.268 18.821 19.000 0.149 0.000 1.011 140 A HN 0.497 nan 8.150 nan 0.000 0.494 141 E N 1.913 122.190 120.200 0.129 0.000 2.416 141 E HA 0.449 4.800 4.350 0.001 0.000 0.273 141 E C -1.143 175.525 176.600 0.112 0.000 0.935 141 E CA -1.044 55.422 56.400 0.111 0.000 0.784 141 E CB 0.938 30.713 29.700 0.126 0.000 1.301 141 E HN 0.592 nan 8.360 nan 0.000 0.454 142 E N 0.319 120.572 120.200 0.088 0.000 2.415 142 E HA 0.025 4.376 4.350 0.001 0.000 0.263 142 E C 0.648 177.287 176.600 0.067 0.000 0.995 142 E CA 0.473 56.913 56.400 0.067 0.000 0.915 142 E CB 1.168 30.889 29.700 0.034 0.000 0.951 142 E HN 0.671 nan 8.360 nan 0.000 0.449 143 A N 3.999 126.850 122.820 0.051 0.000 1.883 143 A HA -0.254 4.066 4.320 0.001 0.000 0.217 143 A C 1.948 179.529 177.584 -0.005 0.000 1.186 143 A CA 1.940 54.011 52.037 0.057 0.000 0.624 143 A CB -0.143 18.896 19.000 0.065 0.000 0.822 143 A HN 0.766 nan 8.150 nan 0.000 0.444 144 E N -1.434 118.651 120.200 -0.191 0.000 2.201 144 E HA -0.034 4.317 4.350 0.001 0.000 0.193 144 E C 0.670 177.169 176.600 -0.168 0.000 0.957 144 E CA 0.511 56.661 56.400 -0.418 0.000 0.858 144 E CB 0.164 29.371 29.700 -0.820 0.000 0.816 144 E HN 0.527 nan 8.360 nan 0.000 0.475 145 N N 0.195 118.842 118.700 -0.088 0.000 2.205 145 N HA 0.108 4.849 4.740 0.001 0.000 0.201 145 N C 0.148 175.670 175.510 0.021 0.000 1.128 145 N CA 0.289 53.320 53.050 -0.032 0.000 0.867 145 N CB 1.024 39.490 38.487 -0.035 0.000 0.996 145 N HN 0.028 nan 8.380 nan 0.000 0.503 146 G N 2.014 110.845 108.800 0.052 0.000 2.544 146 G HA2 0.124 4.085 3.960 0.001 0.000 0.242 146 G HA3 0.124 4.085 3.960 0.001 0.000 0.242 146 G C -1.102 173.872 174.900 0.124 0.000 1.247 146 G CA -0.723 44.437 45.100 0.100 0.000 0.840 146 G HN -0.023 nan 8.290 nan 0.000 0.578 147 P HA -0.129 nan 4.420 nan 0.000 0.216 147 P C 1.725 179.131 177.300 0.176 0.000 1.150 147 P CA 1.489 64.724 63.100 0.226 0.000 0.837 147 P CB 0.066 31.995 31.700 0.382 0.000 0.786 148 T N -0.494 114.226 114.554 0.278 0.000 2.737 148 T HA -0.089 4.262 4.350 0.001 0.000 0.265 148 T C 1.910 176.566 174.700 -0.072 0.000 1.038 148 T CA 2.053 64.228 62.100 0.126 0.000 1.144 148 T CB -1.178 67.900 68.868 0.350 0.000 0.866 148 T HN 0.195 nan 8.240 nan 0.000 0.434 149 T N 2.365 116.962 114.554 0.072 0.000 2.746 149 T HA -0.073 4.277 4.350 0.001 0.000 0.267 149 T C 2.067 176.753 174.700 -0.023 0.000 1.039 149 T CA 0.870 63.009 62.100 0.065 0.000 1.142 149 T CB -0.122 68.877 68.868 0.218 0.000 0.866 149 T HN 0.313 nan 8.240 nan 0.000 0.444 150 K N 1.281 121.667 120.400 -0.023 0.000 2.057 150 K HA -0.084 4.237 4.320 0.001 0.000 0.207 150 K C 2.352 178.882 176.600 -0.117 0.000 1.049 150 K CA 1.418 57.677 56.287 -0.047 0.000 0.931 150 K CB -0.480 32.008 32.500 -0.020 0.000 0.714 150 K HN 0.493 nan 8.250 nan 0.000 0.440 151 M N -0.392 119.077 119.600 -0.218 0.000 2.349 151 M HA 0.011 4.492 4.480 0.001 0.000 0.266 151 M C 1.716 177.841 176.300 -0.291 0.000 1.076 151 M CA 1.489 56.602 55.300 -0.312 0.000 1.126 151 M CB -0.378 31.877 32.600 -0.575 0.000 1.392 151 M HN -0.105 nan 8.290 nan 0.000 0.440 152 L N 0.830 121.883 121.223 -0.283 0.000 2.240 152 L HA 0.260 4.601 4.340 0.001 0.000 0.211 152 L C 2.612 179.382 176.870 -0.166 0.000 1.106 152 L CA 1.620 56.309 54.840 -0.250 0.000 0.793 152 L CB -1.219 40.642 42.059 -0.331 0.000 0.927 152 L HN 0.494 nan 8.230 nan 0.000 0.446 153 A N -1.223 121.525 122.820 -0.119 0.000 1.968 153 A HA -0.158 4.163 4.320 0.001 0.000 0.217 153 A C 2.175 179.704 177.584 -0.092 0.000 1.169 153 A CA 1.222 53.217 52.037 -0.070 0.000 0.638 153 A CB -0.349 18.637 19.000 -0.024 0.000 0.812 153 A HN 0.478 nan 8.150 nan 0.000 0.446 154 E N -0.154 119.973 120.200 -0.122 0.000 2.150 154 E HA -0.109 4.242 4.350 0.001 0.000 0.193 154 E C 1.838 178.311 176.600 -0.212 0.000 0.985 154 E CA 0.900 57.215 56.400 -0.142 0.000 0.814 154 E CB -0.214 29.405 29.700 -0.136 0.000 0.752 154 E HN 0.639 nan 8.360 nan 0.000 0.466 155 L N 0.338 121.421 121.223 -0.233 0.000 2.072 155 L HA -0.108 4.233 4.340 0.001 0.000 0.205 155 L C 2.608 179.340 176.870 -0.229 0.000 1.079 155 L CA 0.822 55.464 54.840 -0.330 0.000 0.752 155 L CB -0.472 41.476 42.059 -0.185 0.000 0.906 155 L HN 0.123 nan 8.230 nan 0.000 0.436 156 A N 0.147 122.901 122.820 -0.109 0.000 1.902 156 A HA -0.252 4.068 4.320 0.001 0.000 0.217 156 A C 2.422 179.991 177.584 -0.025 0.000 1.181 156 A CA 1.923 53.941 52.037 -0.032 0.000 0.623 156 A CB -0.429 18.555 19.000 -0.026 0.000 0.818 156 A HN 0.288 nan 8.150 nan 0.000 0.443 157 K N -0.542 119.819 120.400 -0.064 0.000 2.025 157 K HA -0.066 4.254 4.320 0.001 0.000 0.207 157 K C 2.221 178.780 176.600 -0.067 0.000 1.049 157 K CA 1.159 57.416 56.287 -0.049 0.000 0.933 157 K CB -0.299 32.166 32.500 -0.058 0.000 0.714 157 K HN 0.378 nan 8.250 nan 0.000 0.438 158 A N 0.020 122.739 122.820 -0.169 0.000 1.930 158 A HA -0.128 4.192 4.320 0.001 0.000 0.217 158 A C 1.545 179.062 177.584 -0.111 0.000 1.175 158 A CA 1.109 53.016 52.037 -0.217 0.000 0.627 158 A CB -0.569 18.180 19.000 -0.418 0.000 0.815 158 A HN 0.482 nan 8.150 nan 0.000 0.443 159 Y N -1.507 118.784 120.300 -0.014 0.000 2.457 159 Y HA 0.118 4.670 4.550 0.002 0.000 0.263 159 Y C 0.849 176.751 175.900 0.003 0.000 1.164 159 Y CA -0.067 58.024 58.100 -0.015 0.000 1.274 159 Y CB 0.101 38.540 38.460 -0.035 0.000 1.097 159 Y HN 0.418 nan 8.280 nan 0.000 0.523 160 N N 2.154 120.942 118.700 0.146 0.000 2.686 160 N HA -0.224 4.517 4.740 0.001 0.000 0.261 160 N C -0.888 174.740 175.510 0.196 0.000 1.001 160 N CA 1.075 54.216 53.050 0.150 0.000 0.764 160 N CB -1.013 37.562 38.487 0.146 0.000 0.898 160 N HN 0.612 nan 8.380 nan 0.000 0.544 161 M N -2.701 116.998 119.600 0.164 0.000 2.433 161 M HA 0.504 4.984 4.480 0.001 0.000 0.290 161 M C -0.632 175.740 176.300 0.120 0.000 1.173 161 M CA -1.162 54.217 55.300 0.131 0.000 0.905 161 M CB 1.730 34.335 32.600 0.008 0.000 1.692 161 M HN -0.220 nan 8.290 nan 0.000 0.462 162 V N 3.775 123.785 119.914 0.159 0.000 2.521 162 V HA 0.256 4.377 4.120 0.001 0.000 0.286 162 V C 0.012 176.080 176.094 -0.044 0.000 1.034 162 V CA 0.231 62.575 62.300 0.074 0.000 1.045 162 V CB 0.400 32.303 31.823 0.133 0.000 0.974 162 V HN 0.690 nan 8.190 nan 0.000 0.480 163 I N 6.259 126.781 120.570 -0.080 0.000 2.406 163 I HA 0.489 4.659 4.170 0.001 0.000 0.290 163 I C -0.400 175.623 176.117 -0.157 0.000 0.999 163 I CA -0.350 60.870 61.300 -0.134 0.000 1.124 163 I CB 1.746 39.675 38.000 -0.118 0.000 1.289 163 I HN 0.420 nan 8.210 nan 0.000 0.441 164 I N 6.238 126.656 120.570 -0.253 0.000 2.378 164 I HA 0.355 4.526 4.170 0.001 0.000 0.291 164 I C -0.550 175.476 176.117 -0.152 0.000 0.992 164 I CA -0.504 60.632 61.300 -0.273 0.000 1.154 164 I CB 1.204 38.898 38.000 -0.510 0.000 1.315 164 I HN 0.676 nan 8.210 nan 0.000 0.448 165 H N 2.546 121.516 119.070 -0.167 0.000 2.851 165 H HA 0.642 5.198 4.556 0.001 0.000 0.372 165 H C -1.323 174.071 175.328 0.111 0.000 1.158 165 H CA -0.899 55.112 56.048 -0.061 0.000 1.159 165 H CB 1.817 31.588 29.762 0.016 0.000 1.757 165 H HN 0.383 nan 8.280 nan 0.000 0.546 166 S N 3.105 118.925 115.700 0.199 0.000 2.456 166 S HA 0.601 5.071 4.470 0.001 0.000 0.316 166 S C -0.502 174.254 174.600 0.259 0.000 1.089 166 S CA -0.650 57.630 58.200 0.134 0.000 1.101 166 S CB -0.334 62.948 63.200 0.137 0.000 0.995 166 S HN 0.663 nan 8.310 nan 0.000 0.468 167 I N 1.577 122.208 120.570 0.102 0.000 3.074 167 I HA 0.556 4.727 4.170 0.001 0.000 0.310 167 I C -1.046 175.113 176.117 0.070 0.000 1.153 167 I CA -1.374 59.997 61.300 0.119 0.000 0.993 167 I CB 1.544 39.639 38.000 0.159 0.000 1.237 167 I HN 0.386 nan 8.210 nan 0.000 0.443 168 L N 2.801 124.084 121.223 0.101 0.000 2.433 168 L HA 0.241 4.582 4.340 0.001 0.000 0.275 168 L C 0.341 177.285 176.870 0.123 0.000 1.128 168 L CA 0.444 55.347 54.840 0.105 0.000 0.875 168 L CB 0.462 42.628 42.059 0.180 0.000 1.171 168 L HN 0.747 nan 8.230 nan 0.000 0.463 169 E N 5.174 125.448 120.200 0.123 0.000 2.266 169 E HA 0.259 4.609 4.350 0.001 0.000 0.277 169 E C -0.600 176.129 176.600 0.214 0.000 1.018 169 E CA -0.811 55.690 56.400 0.168 0.000 0.840 169 E CB 1.274 31.079 29.700 0.176 0.000 1.082 169 E HN 0.460 nan 8.360 nan 0.000 0.395 170 R N 3.388 124.000 120.500 0.186 0.000 2.310 170 R HA 0.160 4.501 4.340 0.001 0.000 0.324 170 R C -1.166 175.254 176.300 0.201 0.000 0.955 170 R CA -0.616 55.593 56.100 0.182 0.000 0.830 170 R CB 0.989 31.363 30.300 0.123 0.000 1.154 170 R HN 0.338 nan 8.270 nan 0.000 0.458 171 D N 5.738 126.306 120.400 0.280 0.000 2.411 171 D HA 0.082 4.723 4.640 0.001 0.000 0.225 171 D C 0.881 177.296 176.300 0.191 0.000 1.156 171 D CA -0.367 53.799 54.000 0.277 0.000 0.874 171 D CB 1.047 42.122 40.800 0.460 0.000 1.034 171 D HN 0.538 nan 8.370 nan 0.000 0.502 172 M N 2.522 122.189 119.600 0.112 0.000 2.229 172 M HA -0.071 4.409 4.480 0.001 0.000 0.264 172 M C 1.423 177.739 176.300 0.026 0.000 1.063 172 M CA 1.161 56.498 55.300 0.062 0.000 1.114 172 M CB -0.608 32.012 32.600 0.034 0.000 1.387 172 M HN 0.310 nan 8.290 nan 0.000 0.420 173 E N -0.813 119.376 120.200 -0.018 0.000 2.216 173 E HA -0.068 4.283 4.350 0.001 0.000 0.192 173 E C 0.389 176.846 176.600 -0.238 0.000 0.988 173 E CA 0.927 57.230 56.400 -0.161 0.000 0.834 173 E CB -0.261 29.271 29.700 -0.279 0.000 0.772 173 E HN 0.584 nan 8.360 nan 0.000 0.479 174 H N -0.959 118.169 119.070 0.097 0.000 2.452 174 H HA 0.407 4.964 4.556 0.002 0.000 0.240 174 H C 0.524 175.925 175.328 0.121 0.000 1.498 174 H CA 0.107 56.228 56.048 0.121 0.000 1.142 174 H CB 0.401 30.271 29.762 0.180 0.000 1.599 174 H HN 0.211 nan 8.280 nan 0.000 0.527 175 G N 1.399 110.284 108.800 0.142 0.000 2.160 175 G HA2 -0.379 3.581 3.960 0.001 0.000 0.251 175 G HA3 -0.379 3.581 3.960 0.001 0.000 0.251 175 G C 0.321 175.276 174.900 0.091 0.000 1.008 175 G CA 0.361 45.523 45.100 0.102 0.000 0.724 175 G HN 0.695 nan 8.290 nan 0.000 0.514 176 E N -1.069 119.195 120.200 0.107 0.000 2.586 176 E HA -0.241 4.109 4.350 0.001 0.000 0.259 176 E C 0.970 177.618 176.600 0.080 0.000 1.107 176 E CA 0.852 57.308 56.400 0.093 0.000 0.754 176 E CB -2.035 27.701 29.700 0.061 0.000 1.335 176 E HN 1.356 nan 8.360 nan 0.000 0.411 177 T N -1.597 113.020 114.554 0.104 0.000 2.900 177 T HA 0.460 4.810 4.350 0.001 0.000 0.307 177 T C 0.590 175.240 174.700 -0.084 0.000 1.065 177 T CA -0.396 61.683 62.100 -0.035 0.000 1.105 177 T CB 1.162 69.981 68.868 -0.082 0.000 0.979 177 T HN 0.186 nan 8.240 nan 0.000 0.544 178 I N 1.948 122.378 120.570 -0.233 0.000 2.392 178 I HA 0.501 4.671 4.170 0.001 0.000 0.295 178 I C -0.697 175.217 176.117 -0.338 0.000 0.985 178 I CA -0.769 60.469 61.300 -0.104 0.000 1.221 178 I CB 1.097 39.140 38.000 0.071 0.000 1.366 178 I HN 0.681 nan 8.210 nan 0.000 0.467 179 W N 4.239 125.547 121.300 0.014 0.000 2.950 179 W HA 0.373 5.034 4.660 0.001 0.000 0.340 179 W C -0.234 176.016 176.519 -0.448 0.000 1.139 179 W CA -0.632 56.610 57.345 -0.171 0.000 1.188 179 W CB 0.901 30.292 29.460 -0.115 0.000 1.426 179 W HN 0.260 nan 8.180 nan 0.000 0.531 180 N N 1.387 119.744 118.700 -0.571 0.000 2.439 180 N HA 0.417 5.158 4.740 0.001 0.000 0.249 180 N C -1.235 174.147 175.510 -0.213 0.000 1.003 180 N CA 0.348 53.070 53.050 -0.547 0.000 0.942 180 N CB 0.983 38.941 38.487 -0.882 0.000 1.115 180 N HN 0.385 nan 8.380 nan 0.000 0.505 181 T N 1.424 115.907 114.554 -0.119 0.000 2.916 181 T HA 0.631 4.981 4.350 0.001 0.000 0.298 181 T C -0.734 173.919 174.700 -0.078 0.000 1.031 181 T CA -0.596 61.449 62.100 -0.092 0.000 0.993 181 T CB 1.564 70.406 68.868 -0.044 0.000 1.045 181 T HN 0.519 nan 8.240 nan 0.000 0.454 182 A N 2.386 125.166 122.820 -0.067 0.000 2.292 182 A HA 0.784 5.105 4.320 0.001 0.000 0.319 182 A C -0.495 177.010 177.584 -0.133 0.000 1.206 182 A CA -0.552 51.431 52.037 -0.091 0.000 0.835 182 A CB 0.668 19.652 19.000 -0.027 0.000 1.164 182 A HN 0.665 nan 8.150 nan 0.000 0.505 183 V N 3.357 123.112 119.914 -0.266 0.000 2.448 183 V HA 0.363 4.483 4.120 0.001 0.000 0.295 183 V C -0.374 175.565 176.094 -0.258 0.000 1.025 183 V CA -0.461 61.711 62.300 -0.213 0.000 0.859 183 V CB 1.729 33.466 31.823 -0.145 0.000 0.988 183 V HN 0.646 nan 8.190 nan 0.000 0.431 184 V N 6.862 126.518 119.914 -0.430 0.000 2.350 184 V HA 0.488 4.608 4.120 0.001 0.000 0.276 184 V C -0.102 175.801 176.094 -0.318 0.000 1.028 184 V CA -0.310 61.681 62.300 -0.515 0.000 0.860 184 V CB 1.345 32.513 31.823 -1.092 0.000 0.990 184 V HN 0.653 nan 8.190 nan 0.000 0.453 185 I N 3.627 124.107 120.570 -0.150 0.000 2.354 185 I HA 0.395 4.565 4.170 0.001 0.000 0.292 185 I C 0.613 176.693 176.117 -0.062 0.000 0.989 185 I CA -0.129 61.135 61.300 -0.059 0.000 1.188 185 I CB 1.833 39.840 38.000 0.012 0.000 1.342 185 I HN 0.600 nan 8.210 nan 0.000 0.457 186 S N 4.195 119.870 115.700 -0.041 0.000 2.593 186 S HA 0.060 4.531 4.470 0.001 0.000 0.269 186 S C 1.432 176.041 174.600 0.016 0.000 1.334 186 S CA -0.600 57.590 58.200 -0.017 0.000 1.015 186 S CB 0.557 63.746 63.200 -0.020 0.000 0.912 186 S HN 0.794 nan 8.310 nan 0.000 0.541 187 N N 1.985 120.714 118.700 0.049 0.000 2.519 187 N HA -0.119 4.621 4.740 0.001 0.000 0.186 187 N C 1.434 176.970 175.510 0.044 0.000 1.062 187 N CA 1.266 54.371 53.050 0.092 0.000 0.910 187 N CB -0.680 37.931 38.487 0.206 0.000 0.958 187 N HN 0.572 nan 8.380 nan 0.000 0.445 188 S N -1.302 114.406 115.700 0.013 0.000 2.489 188 S HA 0.271 4.742 4.470 0.001 0.000 0.228 188 S C 1.579 176.181 174.600 0.004 0.000 0.995 188 S CA 0.631 58.834 58.200 0.005 0.000 0.934 188 S CB -0.279 62.920 63.200 -0.003 0.000 0.771 188 S HN 0.573 nan 8.310 nan 0.000 0.522 189 G N 1.109 109.912 108.800 0.005 0.000 2.213 189 G HA2 -0.197 3.764 3.960 0.001 0.000 0.226 189 G HA3 -0.197 3.764 3.960 0.001 0.000 0.226 189 G C 0.131 175.045 174.900 0.023 0.000 0.992 189 G CA -0.323 44.777 45.100 0.001 0.000 0.632 189 G HN 0.520 nan 8.290 nan 0.000 0.511 190 R N -0.032 120.487 120.500 0.032 0.000 2.441 190 R HA 0.399 4.740 4.340 0.001 0.000 0.284 190 R C 0.117 176.476 176.300 0.097 0.000 1.070 190 R CA -0.574 55.566 56.100 0.067 0.000 1.047 190 R CB 0.800 31.133 30.300 0.054 0.000 1.016 190 R HN 0.351 nan 8.270 nan 0.000 0.477 191 Y N 2.587 122.893 120.300 0.011 0.000 2.544 191 Y HA -0.037 4.514 4.550 0.001 0.000 0.330 191 Y C 0.693 176.610 175.900 0.028 0.000 1.136 191 Y CA 0.363 58.473 58.100 0.017 0.000 1.417 191 Y CB 0.497 38.974 38.460 0.028 0.000 1.229 191 Y HN 0.571 nan 8.280 nan 0.000 0.532 192 L N 4.918 125.832 121.223 -0.515 0.000 2.221 192 L HA 0.361 4.701 4.340 0.001 0.000 0.202 192 L C 1.139 177.706 176.870 -0.505 0.000 1.074 192 L CA 0.908 55.525 54.840 -0.371 0.000 0.795 192 L CB -0.124 41.818 42.059 -0.195 0.000 0.960 192 L HN 0.969 nan 8.230 nan 0.000 0.458 193 G N -0.407 107.815 108.800 -0.962 0.000 2.327 193 G HA2 0.197 4.157 3.960 0.001 0.000 0.291 193 G HA3 0.197 4.157 3.960 0.001 0.000 0.291 193 G C -1.929 172.857 174.900 -0.190 0.000 1.290 193 G CA -0.528 44.314 45.100 -0.430 0.000 0.857 193 G HN 0.030 nan 8.290 nan 0.000 0.520 194 K N -0.868 119.652 120.400 0.199 0.000 2.508 194 K HA 0.721 5.041 4.320 0.001 0.000 0.260 194 K C -1.839 174.952 176.600 0.317 0.000 0.949 194 K CA -1.021 55.384 56.287 0.196 0.000 0.834 194 K CB 2.565 35.171 32.500 0.177 0.000 1.365 194 K HN 0.756 nan 8.250 nan 0.000 0.437 195 H N 0.912 120.059 119.070 0.128 0.000 2.589 195 H HA 0.443 4.999 4.556 0.001 0.000 0.351 195 H C -1.304 174.022 175.328 -0.003 0.000 1.074 195 H CA -0.612 55.490 56.048 0.090 0.000 1.203 195 H CB 1.465 31.336 29.762 0.182 0.000 1.558 195 H HN 0.609 nan 8.280 nan 0.000 0.522 196 R N 3.435 123.592 120.500 -0.572 0.000 2.428 196 R HA 0.240 4.581 4.340 0.001 0.000 0.294 196 R C -0.272 175.621 176.300 -0.678 0.000 1.000 196 R CA -1.000 54.796 56.100 -0.507 0.000 0.960 196 R CB 1.176 31.235 30.300 -0.403 0.000 1.076 196 R HN 0.550 nan 8.270 nan 0.000 0.475 197 K N 2.124 122.319 120.400 -0.342 0.000 2.473 197 K HA -0.157 4.164 4.320 0.001 0.000 0.277 197 K C 0.384 176.917 176.600 -0.112 0.000 1.052 197 K CA 0.203 56.389 56.287 -0.168 0.000 1.114 197 K CB 0.364 32.838 32.500 -0.043 0.000 0.869 197 K HN 0.469 nan 8.250 nan 0.000 0.481 198 N N 1.909 120.560 118.700 -0.082 0.000 2.250 198 N HA -0.057 4.683 4.740 0.001 0.000 0.181 198 N C -0.315 174.962 175.510 -0.388 0.000 1.017 198 N CA 0.979 53.899 53.050 -0.216 0.000 0.866 198 N CB 0.180 38.542 38.487 -0.209 0.000 0.985 198 N HN 0.518 nan 8.380 nan 0.000 0.429 199 H N -0.122 118.976 119.070 0.046 0.000 2.708 199 H HA 0.291 4.847 4.556 0.001 0.000 0.320 199 H C -0.604 174.880 175.328 0.260 0.000 0.991 199 H CA -0.678 55.430 56.048 0.101 0.000 1.243 199 H CB 1.341 31.065 29.762 -0.063 0.000 1.446 199 H HN -0.094 nan 8.280 nan 0.000 0.502 200 I N 6.625 127.323 120.570 0.214 0.000 2.321 200 I HA 0.182 4.353 4.170 0.001 0.000 0.291 200 I C -1.965 174.025 176.117 -0.212 0.000 0.998 200 I CA -2.565 58.779 61.300 0.074 0.000 1.227 200 I CB 1.281 39.328 38.000 0.078 0.000 1.368 200 I HN 0.340 nan 8.210 nan 0.000 0.466 201 P HA 0.321 nan 4.420 nan 0.000 0.277 201 P C -0.548 176.587 177.300 -0.275 0.000 1.240 201 P CA -0.508 62.107 63.100 -0.808 0.000 0.798 201 P CB 0.819 32.117 31.700 -0.669 0.000 0.979 202 R N 0.556 120.949 120.500 -0.177 0.000 2.599 202 R HA 0.319 4.660 4.340 0.001 0.000 0.451 202 R C -0.750 175.567 176.300 0.028 0.000 0.988 202 R CA -0.475 55.598 56.100 -0.046 0.000 1.085 202 R CB -0.669 29.606 30.300 -0.042 0.000 1.452 202 R HN 0.273 nan 8.270 nan 0.000 0.596 203 V N 0.376 120.340 119.914 0.084 0.000 2.398 203 V HA 0.662 4.783 4.120 0.001 0.000 0.286 203 V C 0.948 177.194 176.094 0.253 0.000 1.026 203 V CA 1.085 63.476 62.300 0.152 0.000 0.868 203 V CB 1.000 32.920 31.823 0.161 0.000 0.982 203 V HN 0.708 nan 8.190 nan 0.000 0.443 204 G N 6.094 115.009 108.800 0.191 0.000 2.629 204 G HA2 -0.351 3.610 3.960 0.001 0.000 0.313 204 G HA3 -0.351 3.610 3.960 0.001 0.000 0.313 204 G C 0.602 175.588 174.900 0.143 0.000 1.217 204 G CA 0.808 46.029 45.100 0.202 0.000 0.994 204 G HN 0.762 nan 8.290 nan 0.000 0.549 205 D N 0.672 121.153 120.400 0.134 0.000 2.347 205 D HA 0.112 4.752 4.640 0.001 0.000 0.215 205 D C 0.971 177.060 176.300 -0.352 0.000 0.976 205 D CA 0.437 54.285 54.000 -0.254 0.000 0.884 205 D CB -0.091 40.383 40.800 -0.543 0.000 0.915 205 D HN 0.207 nan 8.370 nan 0.000 0.526 206 F N 1.797 121.798 119.950 0.084 0.000 2.573 206 F HA 0.181 4.708 4.527 0.001 0.000 0.349 206 F C 0.769 176.580 175.800 0.020 0.000 1.213 206 F CA -0.543 57.544 58.000 0.145 0.000 1.300 206 F CB -0.231 38.911 39.000 0.236 0.000 1.661 206 F HN -0.277 nan 8.300 nan 0.000 0.616 207 N N 2.253 120.984 118.700 0.051 0.000 3.303 207 N HA 0.021 4.761 4.740 0.001 0.000 0.304 207 N C 0.889 176.423 175.510 0.041 0.000 1.302 207 N CA 0.087 53.147 53.050 0.017 0.000 1.213 207 N CB 0.147 38.617 38.487 -0.027 0.000 1.481 207 N HN 0.611 nan 8.380 nan 0.000 0.546 208 E N 0.094 120.252 120.200 -0.072 0.000 2.216 208 E HA -0.093 4.258 4.350 0.001 0.000 0.192 208 E C 1.670 177.983 176.600 -0.477 0.000 0.988 208 E CA 0.596 56.787 56.400 -0.348 0.000 0.834 208 E CB 0.222 29.723 29.700 -0.332 0.000 0.772 208 E HN 0.438 nan 8.360 nan 0.000 0.479 209 S N 0.469 116.016 115.700 -0.255 0.000 2.419 209 S HA -0.140 4.330 4.470 0.001 0.000 0.233 209 S C 2.007 176.462 174.600 -0.241 0.000 1.016 209 S CA 1.367 59.435 58.200 -0.221 0.000 0.974 209 S CB -0.512 62.611 63.200 -0.129 0.000 0.786 209 S HN 0.082 nan 8.310 nan 0.000 0.492 210 T N 0.923 115.334 114.554 -0.238 0.000 2.788 210 T HA -0.041 4.310 4.350 0.001 0.000 0.268 210 T C 1.204 175.612 174.700 -0.486 0.000 1.044 210 T CA 1.688 63.574 62.100 -0.356 0.000 1.139 210 T CB -0.436 68.169 68.868 -0.438 0.000 0.867 210 T HN 0.646 nan 8.240 nan 0.000 0.454 211 Y N 0.149 120.211 120.300 -0.395 0.000 2.389 211 Y HA 0.256 4.806 4.550 0.001 0.000 0.292 211 Y C 0.556 176.287 175.900 -0.282 0.000 1.117 211 Y CA -0.583 57.322 58.100 -0.325 0.000 1.195 211 Y CB 0.187 38.533 38.460 -0.191 0.000 1.076 211 Y HN 0.346 nan 8.280 nan 0.000 0.548 212 Y N -3.869 116.413 120.300 -0.029 0.000 2.625 212 Y HA 0.637 5.188 4.550 0.001 0.000 0.338 212 Y C -0.613 175.173 175.900 -0.189 0.000 1.123 212 Y CA -2.347 55.632 58.100 -0.202 0.000 1.046 212 Y CB 0.707 39.057 38.460 -0.183 0.000 1.299 212 Y HN -0.371 nan 8.280 nan 0.000 0.464 213 M N 1.662 121.196 119.600 -0.109 0.000 2.527 213 M HA 0.280 4.761 4.480 0.001 0.000 0.283 213 M C -0.105 176.291 176.300 0.160 0.000 1.188 213 M CA -0.819 54.459 55.300 -0.037 0.000 0.941 213 M CB 1.046 33.577 32.600 -0.115 0.000 1.498 213 M HN 0.853 nan 8.290 nan 0.000 0.510 214 E N 0.850 121.138 120.200 0.147 0.000 2.383 214 E HA 0.348 4.699 4.350 0.001 0.000 0.264 214 E C 0.172 176.903 176.600 0.220 0.000 1.050 214 E CA -0.415 56.067 56.400 0.136 0.000 0.896 214 E CB -0.229 29.479 29.700 0.014 0.000 0.982 214 E HN 0.734 nan 8.360 nan 0.000 0.424 215 G N 1.492 110.343 108.800 0.086 0.000 2.491 215 G HA2 0.090 4.051 3.960 0.001 0.000 0.242 215 G HA3 0.090 4.051 3.960 0.001 0.000 0.242 215 G C 0.308 175.141 174.900 -0.112 0.000 1.266 215 G CA -0.510 44.563 45.100 -0.045 0.000 0.844 215 G HN 0.644 nan 8.290 nan 0.000 0.571 216 N N -0.900 117.669 118.700 -0.217 0.000 2.238 216 N HA -0.006 4.735 4.740 0.001 0.000 0.235 216 N C 1.114 176.519 175.510 -0.175 0.000 1.209 216 N CA 0.296 53.241 53.050 -0.175 0.000 0.879 216 N CB 0.464 38.846 38.487 -0.174 0.000 1.136 216 N HN 0.432 nan 8.380 nan 0.000 0.517 217 T N -4.213 110.244 114.554 -0.161 0.000 3.086 217 T HA 0.478 4.829 4.350 0.001 0.000 0.250 217 T C 1.135 175.816 174.700 -0.030 0.000 1.074 217 T CA 0.228 62.285 62.100 -0.072 0.000 0.988 217 T CB -0.061 68.809 68.868 0.004 0.000 0.988 217 T HN 0.408 nan 8.240 nan 0.000 0.530 218 G N 2.033 110.775 108.800 -0.097 0.000 2.514 218 G HA2 -0.227 3.733 3.960 0.001 0.000 0.265 218 G HA3 -0.227 3.733 3.960 0.001 0.000 0.265 218 G C -0.398 174.238 174.900 -0.440 0.000 1.150 218 G CA 0.003 45.001 45.100 -0.170 0.000 0.959 218 G HN 0.719 nan 8.290 nan 0.000 0.556 219 H N 1.853 120.823 119.070 -0.167 0.000 2.439 219 H HA 0.482 5.039 4.556 0.001 0.000 0.228 219 H C -2.410 172.840 175.328 -0.130 0.000 1.423 219 H CA -0.620 55.231 56.048 -0.328 0.000 1.386 219 H CB 1.184 30.581 29.762 -0.608 0.000 1.641 219 H HN 0.486 nan 8.280 nan 0.000 0.508 220 P HA 0.069 nan 4.420 nan 0.000 0.271 220 P C -0.228 176.916 177.300 -0.260 0.000 1.218 220 P CA -0.187 62.761 63.100 -0.254 0.000 0.780 220 P CB 2.005 33.451 31.700 -0.424 0.000 0.901 221 V N 3.899 123.628 119.914 -0.308 0.000 2.487 221 V HA 0.334 4.454 4.120 0.001 0.000 0.298 221 V C -0.220 175.681 176.094 -0.321 0.000 1.028 221 V CA -0.454 61.738 62.300 -0.180 0.000 0.860 221 V CB 1.010 32.830 31.823 -0.005 0.000 0.991 221 V HN 0.327 nan 8.190 nan 0.000 0.427 222 F N 2.563 122.511 119.950 -0.004 0.000 2.405 222 F HA 0.387 4.914 4.527 0.000 0.000 0.355 222 F C 0.716 176.514 175.800 -0.003 0.000 1.121 222 F CA -0.327 57.663 58.000 -0.016 0.000 1.112 222 F CB 1.067 40.047 39.000 -0.034 0.000 1.126 222 F HN 0.490 nan 8.300 nan 0.000 0.481 223 E N 3.427 123.698 120.200 0.118 0.000 2.001 223 E HA 0.194 4.545 4.350 0.001 0.000 0.279 223 E C -0.302 176.332 176.600 0.056 0.000 1.045 223 E CA -0.329 56.112 56.400 0.069 0.000 0.833 223 E CB 0.548 30.263 29.700 0.026 0.000 1.077 223 E HN 0.725 nan 8.360 nan 0.000 0.397 224 T N 0.334 114.919 114.554 0.053 0.000 2.937 224 T HA 0.195 4.546 4.350 0.001 0.000 0.283 224 T C 0.965 175.609 174.700 -0.093 0.000 1.012 224 T CA -0.622 61.473 62.100 -0.009 0.000 0.997 224 T CB 1.395 70.289 68.868 0.044 0.000 1.136 224 T HN 0.533 nan 8.240 nan 0.000 0.551 225 E N -0.342 119.689 120.200 -0.281 0.000 2.511 225 E HA 0.054 4.405 4.350 0.001 0.000 0.196 225 E C -0.253 176.078 176.600 -0.449 0.000 1.066 225 E CA 0.335 56.498 56.400 -0.396 0.000 0.871 225 E CB -0.398 29.000 29.700 -0.502 0.000 0.863 225 E HN 0.596 nan 8.360 nan 0.000 0.520 226 F N 1.039 121.002 119.950 0.022 0.000 2.708 226 F HA 0.488 5.016 4.527 0.001 0.000 0.300 226 F C 0.811 176.628 175.800 0.029 0.000 1.118 226 F CA 0.006 58.018 58.000 0.020 0.000 1.307 226 F CB 1.162 40.172 39.000 0.017 0.000 0.986 226 F HN 0.176 nan 8.300 nan 0.000 0.522 227 G N 0.624 109.510 108.800 0.144 0.000 2.497 227 G HA2 -0.084 3.876 3.960 0.001 0.000 0.686 227 G HA3 -0.084 3.876 3.960 0.001 0.000 0.686 227 G C -0.985 173.982 174.900 0.111 0.000 1.288 227 G CA -1.368 43.801 45.100 0.116 0.000 0.899 227 G HN 0.041 nan 8.290 nan 0.000 0.608 228 K N 0.552 121.011 120.400 0.099 0.000 2.310 228 K HA 0.477 4.798 4.320 0.001 0.000 0.290 228 K C 0.162 176.827 176.600 0.109 0.000 1.077 228 K CA -0.105 56.241 56.287 0.099 0.000 0.922 228 K CB 0.741 33.289 32.500 0.079 0.000 1.057 228 K HN 0.404 nan 8.250 nan 0.000 0.479 229 L N 1.906 123.227 121.223 0.163 0.000 2.334 229 L HA 0.751 5.091 4.340 0.001 0.000 0.276 229 L C -0.180 176.813 176.870 0.204 0.000 1.014 229 L CA -0.963 53.994 54.840 0.195 0.000 0.815 229 L CB 1.822 44.045 42.059 0.273 0.000 1.268 229 L HN 0.639 nan 8.230 nan 0.000 0.428 230 A N 2.046 124.912 122.820 0.077 0.000 2.527 230 A HA 0.892 5.213 4.320 0.001 0.000 0.293 230 A C -1.259 176.220 177.584 -0.174 0.000 1.117 230 A CA -0.556 51.420 52.037 -0.101 0.000 0.723 230 A CB 2.219 20.984 19.000 -0.390 0.000 1.313 230 A HN 0.368 nan 8.150 nan 0.000 0.411 231 V N 2.241 121.953 119.914 -0.337 0.000 2.447 231 V HA 0.352 4.472 4.120 0.001 0.000 0.292 231 V C -0.602 175.276 176.094 -0.359 0.000 1.021 231 V CA -0.853 61.332 62.300 -0.191 0.000 0.850 231 V CB 1.507 33.347 31.823 0.029 0.000 1.005 231 V HN 0.823 nan 8.190 nan 0.000 0.426 232 N N 5.149 123.592 118.700 -0.429 0.000 2.439 232 N HA 0.431 5.172 4.740 0.001 0.000 0.249 232 N C -0.664 174.785 175.510 -0.101 0.000 1.003 232 N CA -0.332 52.538 53.050 -0.301 0.000 0.942 232 N CB 0.949 38.953 38.487 -0.805 0.000 1.115 232 N HN 0.653 nan 8.380 nan 0.000 0.505 233 I N 3.712 124.312 120.570 0.051 0.000 2.325 233 I HA 0.118 4.288 4.170 0.001 0.000 0.291 233 I C 1.686 177.855 176.117 0.086 0.000 1.019 233 I CA -0.545 60.795 61.300 0.066 0.000 1.302 233 I CB 0.631 38.667 38.000 0.061 0.000 1.401 233 I HN 0.659 nan 8.210 nan 0.000 0.485 234 C N 5.753 125.112 119.300 0.099 0.000 5.589 234 C HA -0.408 4.052 4.460 0.001 0.000 0.312 234 C C 2.215 177.274 174.990 0.114 0.000 2.311 234 C CA 1.855 60.956 59.018 0.138 0.000 2.092 234 C CB -1.574 26.280 27.740 0.190 0.000 3.233 234 C HN 0.880 nan 8.230 nan 0.000 0.428 235 Y N 2.229 122.557 120.300 0.045 0.000 2.483 235 Y HA 0.110 4.660 4.550 0.001 0.000 0.291 235 Y C 2.037 177.973 175.900 0.059 0.000 1.143 235 Y CA 2.345 60.471 58.100 0.044 0.000 1.289 235 Y CB -0.784 37.788 38.460 0.187 0.000 0.983 235 Y HN 0.622 nan 8.280 nan 0.000 0.556 236 G N 0.164 109.016 108.800 0.087 0.000 2.498 236 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 236 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 236 G C 1.766 176.545 174.900 -0.201 0.000 1.119 236 G CA 0.544 45.634 45.100 -0.016 0.000 0.766 236 G HN 0.397 nan 8.290 nan 0.000 0.552 237 R N 0.113 120.495 120.500 -0.197 0.000 2.133 237 R HA -0.185 4.155 4.340 0.001 0.000 0.247 237 R C 1.591 177.955 176.300 0.107 0.000 1.151 237 R CA 1.543 57.653 56.100 0.016 0.000 0.971 237 R CB -0.354 29.874 30.300 -0.119 0.000 0.866 237 R HN 0.435 nan 8.270 nan 0.000 0.447 238 H N -1.224 117.843 119.070 -0.004 0.000 2.543 238 H HA 0.071 4.627 4.556 0.001 0.000 0.269 238 H C -0.178 174.950 175.328 -0.334 0.000 1.005 238 H CA 0.448 56.388 56.048 -0.180 0.000 1.146 238 H CB -0.078 29.423 29.762 -0.435 0.000 1.353 238 H HN 0.285 nan 8.280 nan 0.000 0.595 239 H N 0.202 119.230 119.070 -0.071 0.000 2.786 239 H HA 0.183 4.740 4.556 0.001 0.000 0.284 239 H C -1.663 173.716 175.328 0.085 0.000 1.104 239 H CA -1.943 54.022 56.048 -0.137 0.000 1.339 239 H CB 1.499 30.935 29.762 -0.543 0.000 1.427 239 H HN -0.013 nan 8.280 nan 0.000 0.497 240 P HA -0.247 nan 4.420 nan 0.000 0.217 240 P C 1.716 179.155 177.300 0.232 0.000 1.148 240 P CA 1.095 64.357 63.100 0.270 0.000 0.828 240 P CB 0.448 32.198 31.700 0.083 0.000 0.783 241 Q N -0.321 119.577 119.800 0.163 0.000 2.224 241 Q HA -0.178 4.163 4.340 0.001 0.000 0.203 241 Q C 1.694 177.739 176.000 0.076 0.000 0.970 241 Q CA 1.670 57.555 55.803 0.136 0.000 0.865 241 Q CB -1.482 27.372 28.738 0.193 0.000 0.922 241 Q HN 0.205 nan 8.270 nan 0.000 0.445 242 N N 0.453 119.219 118.700 0.110 0.000 2.080 242 N HA -0.137 4.604 4.740 0.001 0.000 0.189 242 N C 1.392 176.937 175.510 0.059 0.000 1.036 242 N CA 1.793 54.877 53.050 0.057 0.000 0.846 242 N CB -0.522 38.018 38.487 0.088 0.000 1.015 242 N HN 0.352 nan 8.380 nan 0.000 0.423 243 W N 0.924 122.381 121.300 0.262 0.000 2.304 243 W HA -0.183 4.477 4.660 0.001 0.000 0.315 243 W C 2.641 179.329 176.519 0.281 0.000 1.233 243 W CA 1.185 58.754 57.345 0.373 0.000 1.261 243 W CB -0.481 29.117 29.460 0.230 0.000 1.150 243 W HN 0.173 nan 8.180 nan 0.000 0.494 244 M N -0.662 119.122 119.600 0.305 0.000 2.117 244 M HA -0.237 4.244 4.480 0.001 0.000 0.262 244 M C 2.207 178.525 176.300 0.032 0.000 1.065 244 M CA 1.723 57.097 55.300 0.123 0.000 1.114 244 M CB -0.289 32.324 32.600 0.021 0.000 1.361 244 M HN 0.067 nan 8.290 nan 0.000 0.408 245 M N -0.095 119.396 119.600 -0.181 0.000 2.200 245 M HA -0.045 4.435 4.480 0.001 0.000 0.265 245 M C 1.447 177.596 176.300 -0.252 0.000 1.066 245 M CA 1.815 56.870 55.300 -0.408 0.000 1.127 245 M CB -0.599 31.391 32.600 -1.017 0.000 1.379 245 M HN 0.327 nan 8.290 nan 0.000 0.420 246 F N -0.597 119.357 119.950 0.008 0.000 2.126 246 F HA -0.144 4.384 4.527 0.001 0.000 0.299 246 F C 2.340 178.242 175.800 0.171 0.000 1.096 246 F CA 1.194 59.250 58.000 0.093 0.000 1.255 246 F CB -1.218 37.847 39.000 0.108 0.000 0.997 246 F HN 0.315 nan 8.300 nan 0.000 0.479 247 G N 0.251 109.361 108.800 0.517 0.000 2.421 247 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 247 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 247 G C 1.637 176.660 174.900 0.205 0.000 1.171 247 G CA 0.692 46.061 45.100 0.448 0.000 0.775 247 G HN 0.288 nan 8.290 nan 0.000 0.543 248 L N 0.525 121.810 121.223 0.105 0.000 2.265 248 L HA -0.033 4.307 4.340 0.001 0.000 0.215 248 L C 2.044 178.941 176.870 0.044 0.000 1.117 248 L CA 0.602 55.466 54.840 0.040 0.000 0.782 248 L CB -0.285 41.761 42.059 -0.022 0.000 0.914 248 L HN 0.166 nan 8.230 nan 0.000 0.441 249 N N 0.102 118.841 118.700 0.065 0.000 2.398 249 N HA 0.027 4.767 4.740 0.001 0.000 0.188 249 N C 1.215 176.771 175.510 0.077 0.000 1.122 249 N CA 0.966 54.050 53.050 0.056 0.000 0.866 249 N CB 0.738 39.257 38.487 0.054 0.000 0.970 249 N HN 0.380 nan 8.380 nan 0.000 0.462 250 G N -0.179 108.691 108.800 0.116 0.000 2.130 250 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 250 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 250 G C 0.172 175.152 174.900 0.134 0.000 0.999 250 G CA 0.024 45.193 45.100 0.115 0.000 0.686 250 G HN 0.540 nan 8.290 nan 0.000 0.515 251 A N -0.526 122.394 122.820 0.166 0.000 2.445 251 A HA 0.685 5.005 4.320 0.001 0.000 0.242 251 A C 0.994 178.655 177.584 0.129 0.000 1.075 251 A CA 1.118 53.210 52.037 0.092 0.000 0.777 251 A CB 0.394 19.380 19.000 -0.022 0.000 1.013 251 A HN 0.494 nan 8.150 nan 0.000 0.493 252 E N 0.673 120.919 120.200 0.077 0.000 2.364 252 E HA 0.244 4.594 4.350 0.001 0.000 0.203 252 E C -0.526 176.143 176.600 0.114 0.000 0.888 252 E CA 0.374 56.870 56.400 0.159 0.000 0.989 252 E CB 0.398 30.195 29.700 0.161 0.000 0.985 252 E HN 0.716 nan 8.360 nan 0.000 0.499 253 I N 1.728 122.265 120.570 -0.055 0.000 2.447 253 I HA 0.262 4.433 4.170 0.001 0.000 0.287 253 I C -1.009 174.886 176.117 -0.370 0.000 1.023 253 I CA -0.883 60.294 61.300 -0.206 0.000 1.083 253 I CB 2.344 40.185 38.000 -0.265 0.000 1.245 253 I HN -0.245 nan 8.210 nan 0.000 0.434 254 V N 6.599 126.219 119.914 -0.489 0.000 2.357 254 V HA 0.393 4.514 4.120 0.001 0.000 0.284 254 V C -0.269 175.650 176.094 -0.290 0.000 1.018 254 V CA -0.513 61.550 62.300 -0.395 0.000 0.841 254 V CB 1.133 32.705 31.823 -0.419 0.000 0.991 254 V HN 0.372 nan 8.190 nan 0.000 0.437 255 F N 2.917 122.794 119.950 -0.120 0.000 2.389 255 F HA 0.356 4.884 4.527 0.002 0.000 0.337 255 F C 0.994 176.763 175.800 -0.052 0.000 1.112 255 F CA -0.126 57.836 58.000 -0.062 0.000 1.192 255 F CB 0.751 39.707 39.000 -0.073 0.000 1.185 255 F HN 0.490 nan 8.300 nan 0.000 0.552 256 N N 3.271 122.079 118.700 0.180 0.000 2.791 256 N HA 0.307 5.048 4.740 0.001 0.000 0.265 256 N C -2.969 172.630 175.510 0.149 0.000 1.580 256 N CA -1.729 51.396 53.050 0.127 0.000 0.809 256 N CB 0.815 39.420 38.487 0.197 0.000 1.178 256 N HN 0.134 nan 8.380 nan 0.000 0.499 257 P HA 0.143 nan 4.420 nan 0.000 0.271 257 P C -0.909 176.477 177.300 0.145 0.000 1.216 257 P CA 0.222 63.402 63.100 0.134 0.000 0.771 257 P CB 1.246 33.004 31.700 0.098 0.000 0.864 258 S N 1.014 116.804 115.700 0.150 0.000 2.671 258 S HA 0.860 5.330 4.470 0.001 0.000 0.277 258 S C -1.168 173.408 174.600 -0.040 0.000 1.165 258 S CA -0.717 57.558 58.200 0.126 0.000 0.822 258 S CB 2.085 65.461 63.200 0.293 0.000 1.150 258 S HN 0.434 nan 8.310 nan 0.000 0.479 259 A N 1.806 124.552 122.820 -0.124 0.000 2.768 259 A HA 0.652 4.972 4.320 0.001 0.000 0.298 259 A C -0.455 177.140 177.584 0.019 0.000 1.159 259 A CA -0.667 51.179 52.037 -0.318 0.000 0.783 259 A CB 0.110 18.553 19.000 -0.929 0.000 1.333 259 A HN 0.782 nan 8.150 nan 0.000 0.412 260 T N 0.083 114.618 114.554 -0.033 0.000 2.841 260 T HA 0.726 5.077 4.350 0.001 0.000 0.283 260 T C -0.052 174.606 174.700 -0.069 0.000 1.000 260 T CA -0.525 61.573 62.100 -0.004 0.000 0.977 260 T CB 1.490 70.327 68.868 -0.052 0.000 0.979 260 T HN 1.217 nan 8.240 nan 0.000 0.446 261 I N -0.275 120.348 120.570 0.087 0.000 2.607 261 I HA 0.928 5.098 4.170 0.001 0.000 0.305 261 I C 0.164 176.449 176.117 0.279 0.000 0.995 261 I CA -0.271 61.046 61.300 0.029 0.000 1.148 261 I CB 1.426 39.195 38.000 -0.385 0.000 1.323 261 I HN 1.202 nan 8.210 nan 0.000 0.461 262 G N 4.484 113.440 108.800 0.261 0.000 2.351 262 G HA2 -0.000 3.960 3.960 0.001 0.000 0.353 262 G HA3 -0.000 3.960 3.960 0.001 0.000 0.353 262 G C -0.249 174.673 174.900 0.036 0.000 1.358 262 G CA -0.620 44.557 45.100 0.128 0.000 0.995 262 G HN 0.752 nan 8.290 nan 0.000 0.611 263 R N -0.456 120.057 120.500 0.023 0.000 2.096 263 R HA 0.138 4.479 4.340 0.001 0.000 0.235 263 R C 2.543 178.838 176.300 -0.009 0.000 1.127 263 R CA 1.293 57.384 56.100 -0.015 0.000 0.968 263 R CB -0.291 30.009 30.300 -0.001 0.000 0.861 263 R HN 0.342 nan 8.270 nan 0.000 0.440 264 L N -0.115 121.127 121.223 0.032 0.000 2.240 264 L HA 0.065 4.405 4.340 0.001 0.000 0.211 264 L C 2.171 179.073 176.870 0.052 0.000 1.106 264 L CA 1.562 56.425 54.840 0.038 0.000 0.793 264 L CB -1.098 40.995 42.059 0.056 0.000 0.927 264 L HN 0.248 nan 8.230 nan 0.000 0.446 265 S N -0.762 114.990 115.700 0.087 0.000 2.406 265 S HA -0.139 4.332 4.470 0.001 0.000 0.224 265 S C 1.880 176.569 174.600 0.148 0.000 1.030 265 S CA 0.805 59.104 58.200 0.166 0.000 0.958 265 S CB 0.154 63.509 63.200 0.258 0.000 0.811 265 S HN 0.417 nan 8.310 nan 0.000 0.489 266 E N 1.168 121.310 120.200 -0.097 0.000 2.085 266 E HA -0.069 4.281 4.350 0.001 0.000 0.194 266 E C -0.841 175.728 176.600 -0.052 0.000 0.994 266 E CA 1.443 57.621 56.400 -0.370 0.000 0.801 266 E CB -0.546 28.722 29.700 -0.719 0.000 0.743 266 E HN 0.479 nan 8.360 nan 0.000 0.453 267 P HA -0.174 nan 4.420 nan 0.000 0.218 267 P C 1.035 178.386 177.300 0.085 0.000 1.148 267 P CA 1.169 64.281 63.100 0.020 0.000 0.822 267 P CB -0.069 31.632 31.700 0.001 0.000 0.784 268 L N -2.443 118.865 121.223 0.141 0.000 2.201 268 L HA -0.102 4.238 4.340 0.001 0.000 0.212 268 L C 2.536 179.567 176.870 0.269 0.000 1.105 268 L CA 1.126 56.075 54.840 0.182 0.000 0.775 268 L CB -1.150 41.042 42.059 0.222 0.000 0.913 268 L HN 0.162 nan 8.230 nan 0.000 0.440 269 W N 2.257 123.657 121.300 0.167 0.000 2.321 269 W HA -0.279 4.381 4.660 0.001 0.000 0.306 269 W C 2.531 179.221 176.519 0.284 0.000 1.217 269 W CA 2.124 59.630 57.345 0.268 0.000 1.257 269 W CB -0.008 29.683 29.460 0.384 0.000 1.145 269 W HN 0.370 nan 8.180 nan 0.000 0.509 270 S N -0.455 115.369 115.700 0.206 0.000 2.522 270 S HA -0.086 4.384 4.470 0.001 0.000 0.227 270 S C 1.484 176.037 174.600 -0.078 0.000 0.986 270 S CA 0.825 59.000 58.200 -0.042 0.000 0.929 270 S CB -0.387 62.748 63.200 -0.109 0.000 0.769 270 S HN 0.101 nan 8.310 nan 0.000 0.529 271 I N 1.922 122.479 120.570 -0.022 0.000 2.685 271 I HA 0.145 4.315 4.170 0.001 0.000 0.251 271 I C 2.514 178.575 176.117 -0.093 0.000 1.102 271 I CA 0.744 62.008 61.300 -0.059 0.000 1.442 271 I CB -1.405 36.578 38.000 -0.030 0.000 1.194 271 I HN 0.313 nan 8.210 nan 0.000 0.448 272 E N 1.528 121.690 120.200 -0.065 0.000 2.028 272 E HA -0.082 4.268 4.350 0.001 0.000 0.190 272 E C 2.322 178.736 176.600 -0.311 0.000 0.984 272 E CA 1.297 57.635 56.400 -0.104 0.000 0.800 272 E CB -0.139 29.595 29.700 0.056 0.000 0.758 272 E HN 0.402 nan 8.360 nan 0.000 0.448 273 A N 1.534 124.165 122.820 -0.316 0.000 1.933 273 A HA -0.221 4.100 4.320 0.001 0.000 0.218 273 A C 2.117 179.433 177.584 -0.446 0.000 1.175 273 A CA 1.745 53.467 52.037 -0.525 0.000 0.628 273 A CB -0.420 18.279 19.000 -0.503 0.000 0.814 273 A HN 0.020 nan 8.150 nan 0.000 0.444 274 R N 0.664 121.042 120.500 -0.203 0.000 2.070 274 R HA -0.135 4.205 4.340 0.001 0.000 0.233 274 R C 2.148 178.302 176.300 -0.243 0.000 1.137 274 R CA 2.017 58.032 56.100 -0.142 0.000 0.945 274 R CB -0.689 29.550 30.300 -0.102 0.000 0.845 274 R HN 0.671 nan 8.270 nan 0.000 0.430 275 N N -0.141 118.390 118.700 -0.282 0.000 2.120 275 N HA -0.169 4.572 4.740 0.001 0.000 0.188 275 N C 1.499 176.774 175.510 -0.391 0.000 1.024 275 N CA 1.525 54.396 53.050 -0.299 0.000 0.852 275 N CB -0.090 38.241 38.487 -0.260 0.000 1.003 275 N HN 0.351 nan 8.380 nan 0.000 0.424 276 A N 1.060 123.520 122.820 -0.601 0.000 1.883 276 A HA -0.074 4.246 4.320 0.001 0.000 0.217 276 A C 2.440 179.733 177.584 -0.484 0.000 1.186 276 A CA 2.082 53.679 52.037 -0.732 0.000 0.624 276 A CB -1.029 16.949 19.000 -1.702 0.000 0.822 276 A HN 0.472 nan 8.150 nan 0.000 0.444 277 A N -0.184 122.408 122.820 -0.381 0.000 1.902 277 A HA -0.095 4.226 4.320 0.001 0.000 0.217 277 A C 2.147 179.571 177.584 -0.267 0.000 1.181 277 A CA 1.601 53.487 52.037 -0.251 0.000 0.623 277 A CB -0.616 18.270 19.000 -0.190 0.000 0.818 277 A HN 0.522 nan 8.150 nan 0.000 0.443 278 I N -0.362 120.079 120.570 -0.215 0.000 2.163 278 I HA -0.254 3.916 4.170 0.001 0.000 0.240 278 I C 2.980 179.050 176.117 -0.080 0.000 1.081 278 I CA 1.156 62.392 61.300 -0.106 0.000 1.353 278 I CB -0.413 37.490 38.000 -0.160 0.000 1.054 278 I HN 0.338 nan 8.210 nan 0.000 0.407 279 A N 0.747 123.411 122.820 -0.261 0.000 1.933 279 A HA -0.149 4.172 4.320 0.001 0.000 0.218 279 A C 1.853 179.321 177.584 -0.195 0.000 1.175 279 A CA 1.671 53.515 52.037 -0.322 0.000 0.628 279 A CB -0.495 18.297 19.000 -0.348 0.000 0.814 279 A HN 0.497 nan 8.150 nan 0.000 0.444 280 N N -0.400 118.086 118.700 -0.357 0.000 2.236 280 N HA 0.065 4.806 4.740 0.001 0.000 0.196 280 N C -0.296 174.935 175.510 -0.464 0.000 1.114 280 N CA 0.666 53.420 53.050 -0.493 0.000 0.859 280 N CB 0.451 38.350 38.487 -0.979 0.000 0.982 280 N HN 0.220 nan 8.380 nan 0.000 0.493 281 S N 0.827 116.370 115.700 -0.262 0.000 3.550 281 S HA -0.196 4.274 4.470 0.001 0.000 0.372 281 S C -0.373 174.157 174.600 -0.117 0.000 0.966 281 S CA 0.763 58.891 58.200 -0.121 0.000 1.229 281 S CB -2.053 61.147 63.200 -0.000 0.000 0.917 281 S HN 0.686 nan 8.310 nan 0.000 0.496 282 Y N -3.467 116.773 120.300 -0.100 0.000 2.818 282 Y HA 0.843 5.394 4.550 0.001 0.000 0.322 282 Y C -0.263 175.479 175.900 -0.263 0.000 1.323 282 Y CA -2.133 55.901 58.100 -0.110 0.000 1.090 282 Y CB 0.696 39.175 38.460 0.031 0.000 1.328 282 Y HN -0.061 nan 8.280 nan 0.000 0.482 283 F N 0.645 120.700 119.950 0.175 0.000 2.379 283 F HA 0.562 5.090 4.527 0.001 0.000 0.332 283 F C 0.299 176.040 175.800 -0.099 0.000 1.096 283 F CA -0.209 57.765 58.000 -0.045 0.000 1.105 283 F CB 1.957 40.862 39.000 -0.159 0.000 1.189 283 F HN 0.403 nan 8.300 nan 0.000 0.515 284 T N 2.160 116.731 114.554 0.028 0.000 2.861 284 T HA 0.553 4.903 4.350 0.001 0.000 0.287 284 T C -1.039 173.558 174.700 -0.171 0.000 1.003 284 T CA -0.548 61.494 62.100 -0.097 0.000 0.977 284 T CB 1.425 70.191 68.868 -0.171 0.000 0.996 284 T HN 0.283 nan 8.240 nan 0.000 0.448 285 V N 6.392 126.167 119.914 -0.232 0.000 2.313 285 V HA 0.329 4.450 4.120 0.001 0.000 0.262 285 V C -2.376 173.652 176.094 -0.110 0.000 1.011 285 V CA -1.727 60.453 62.300 -0.200 0.000 0.858 285 V CB 0.836 32.489 31.823 -0.284 0.000 1.104 285 V HN 0.646 nan 8.190 nan 0.000 0.456 286 P HA 0.429 nan 4.420 nan 0.000 0.282 286 P C -0.631 176.702 177.300 0.055 0.000 1.274 286 P CA 0.046 62.981 63.100 -0.274 0.000 0.770 286 P CB 1.356 32.504 31.700 -0.919 0.000 0.867 287 I N 3.553 124.275 120.570 0.253 0.000 2.406 287 I HA 0.379 4.550 4.170 0.001 0.000 0.290 287 I C 0.312 176.610 176.117 0.303 0.000 0.999 287 I CA -0.584 60.885 61.300 0.282 0.000 1.124 287 I CB 1.625 39.723 38.000 0.164 0.000 1.289 287 I HN 0.227 nan 8.210 nan 0.000 0.441 288 N N 4.952 123.748 118.700 0.160 0.000 2.269 288 N HA 0.398 5.138 4.740 0.001 0.000 0.304 288 N C -0.490 174.912 175.510 -0.180 0.000 1.072 288 N CA -0.761 52.191 53.050 -0.163 0.000 0.802 288 N CB 1.931 39.968 38.487 -0.751 0.000 1.348 288 N HN 0.493 nan 8.380 nan 0.000 0.484 289 R N 1.225 121.567 120.500 -0.263 0.000 2.873 289 R HA 0.262 4.602 4.340 0.001 0.000 0.267 289 R C -0.781 175.404 176.300 -0.191 0.000 1.009 289 R CA 0.063 55.979 56.100 -0.306 0.000 1.152 289 R CB 0.261 30.127 30.300 -0.722 0.000 1.047 289 R HN 0.348 nan 8.270 nan 0.000 0.470 290 V N 1.789 121.639 119.914 -0.107 0.000 2.962 290 V HA 0.710 4.831 4.120 0.001 0.000 0.313 290 V C -0.312 175.820 176.094 0.064 0.000 1.099 290 V CA 0.632 62.937 62.300 0.008 0.000 0.971 290 V CB 1.692 33.525 31.823 0.017 0.000 1.028 290 V HN 1.171 nan 8.190 nan 0.000 0.430 291 G N 2.529 111.391 108.800 0.103 0.000 2.756 291 G HA2 0.064 4.024 3.960 0.001 0.000 0.678 291 G HA3 0.064 4.024 3.960 0.001 0.000 0.678 291 G C -0.271 174.715 174.900 0.144 0.000 1.349 291 G CA -0.028 45.130 45.100 0.097 0.000 0.847 291 G HN 1.561 nan 8.290 nan 0.000 0.548 292 T N -0.650 113.953 114.554 0.082 0.000 2.888 292 T HA 0.712 5.062 4.350 0.001 0.000 0.284 292 T C -0.321 174.414 174.700 0.059 0.000 1.017 292 T CA -0.026 62.108 62.100 0.056 0.000 1.022 292 T CB 1.549 70.424 68.868 0.012 0.000 1.013 292 T HN 0.685 nan 8.240 nan 0.000 0.465 293 E N 2.854 123.098 120.200 0.074 0.000 2.224 293 E HA 0.351 4.702 4.350 0.001 0.000 0.265 293 E C -0.749 175.783 176.600 -0.114 0.000 0.878 293 E CA -0.854 55.516 56.400 -0.050 0.000 0.759 293 E CB 2.117 31.793 29.700 -0.041 0.000 1.164 293 E HN 0.774 nan 8.360 nan 0.000 0.414 294 Q N 2.197 121.856 119.800 -0.234 0.000 2.306 294 Q HA 0.611 4.951 4.340 0.001 0.000 0.265 294 Q C -1.219 174.571 176.000 -0.350 0.000 1.022 294 Q CA -0.696 55.036 55.803 -0.118 0.000 0.853 294 Q CB 1.415 30.163 28.738 0.017 0.000 1.327 294 Q HN 0.349 nan 8.270 nan 0.000 0.449 295 F N 1.094 121.159 119.950 0.190 0.000 2.556 295 F HA 0.413 4.940 4.527 0.001 0.000 0.327 295 F C -1.412 174.506 175.800 0.196 0.000 1.059 295 F CA -2.271 55.844 58.000 0.191 0.000 0.953 295 F CB 1.433 40.532 39.000 0.165 0.000 1.227 295 F HN 0.525 nan 8.300 nan 0.000 0.478 296 P HA -0.143 nan 4.420 nan 0.000 0.215 296 P C -0.465 176.971 177.300 0.227 0.000 1.157 296 P CA 1.603 64.870 63.100 0.278 0.000 0.874 296 P CB 0.166 32.037 31.700 0.285 0.000 0.790 297 N N -0.085 118.772 118.700 0.262 0.000 2.404 297 N HA 0.174 4.914 4.740 0.001 0.000 0.297 297 N C -0.052 175.558 175.510 0.167 0.000 1.163 297 N CA -0.692 52.466 53.050 0.179 0.000 0.864 297 N CB 1.037 39.617 38.487 0.155 0.000 1.247 297 N HN 0.058 nan 8.380 nan 0.000 0.510 298 E N 0.305 120.549 120.200 0.074 0.000 2.467 298 E HA -0.023 4.328 4.350 0.001 0.000 0.264 298 E C -0.847 175.757 176.600 0.007 0.000 1.020 298 E CA 0.833 57.218 56.400 -0.026 0.000 0.945 298 E CB 0.180 29.859 29.700 -0.036 0.000 0.942 298 E HN 0.488 nan 8.360 nan 0.000 0.449 299 Y N -1.743 118.455 120.300 -0.170 0.000 2.597 299 Y HA 0.523 5.074 4.550 0.001 0.000 0.340 299 Y C -0.669 175.028 175.900 -0.338 0.000 1.097 299 Y CA -1.267 56.697 58.100 -0.227 0.000 1.037 299 Y CB 0.845 39.153 38.460 -0.254 0.000 1.305 299 Y HN 0.383 nan 8.280 nan 0.000 0.463 300 T N -1.427 113.116 114.554 -0.019 0.000 2.940 300 T HA 0.531 4.881 4.350 0.001 0.000 0.288 300 T C -0.012 174.740 174.700 0.087 0.000 1.033 300 T CA -0.653 61.417 62.100 -0.050 0.000 1.033 300 T CB 1.590 70.446 68.868 -0.020 0.000 1.079 300 T HN 0.661 nan 8.240 nan 0.000 0.496 301 S N -0.212 115.555 115.700 0.110 0.000 2.539 301 S HA 0.457 4.927 4.470 0.001 0.000 0.221 301 S C 1.739 176.402 174.600 0.105 0.000 0.987 301 S CA -0.053 58.236 58.200 0.148 0.000 0.929 301 S CB 0.113 63.469 63.200 0.260 0.000 0.832 301 S HN 1.475 nan 8.310 nan 0.000 0.492 302 G N 2.961 111.806 108.800 0.075 0.000 2.176 302 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 302 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 302 G C -0.188 174.752 174.900 0.067 0.000 0.979 302 G CA 0.284 45.420 45.100 0.061 0.000 0.641 302 G HN 0.626 nan 8.290 nan 0.000 0.530 303 D N -0.103 120.347 120.400 0.083 0.000 2.466 303 D HA 0.485 5.125 4.640 0.001 0.000 0.262 303 D C 1.554 177.890 176.300 0.061 0.000 1.177 303 D CA -0.020 54.024 54.000 0.073 0.000 1.035 303 D CB 0.580 41.431 40.800 0.084 0.000 1.105 303 D HN 0.352 nan 8.370 nan 0.000 0.551 304 G N -0.579 108.251 108.800 0.050 0.000 2.708 304 G HA2 -0.131 3.829 3.960 0.001 0.000 0.210 304 G HA3 -0.131 3.829 3.960 0.001 0.000 0.210 304 G C 0.538 175.465 174.900 0.044 0.000 1.141 304 G CA 0.026 45.151 45.100 0.040 0.000 0.788 304 G HN 0.317 nan 8.290 nan 0.000 0.531 305 N N 0.127 118.864 118.700 0.061 0.000 2.381 305 N HA 0.348 5.089 4.740 0.001 0.000 0.254 305 N C 0.330 175.883 175.510 0.072 0.000 1.264 305 N CA -0.366 52.726 53.050 0.069 0.000 0.942 305 N CB 0.577 39.117 38.487 0.089 0.000 1.190 305 N HN -0.041 nan 8.380 nan 0.000 0.495 306 K N 0.233 120.677 120.400 0.072 0.000 2.319 306 K HA 0.383 4.703 4.320 0.001 0.000 0.265 306 K C -0.382 176.269 176.600 0.085 0.000 1.000 306 K CA -0.291 56.032 56.287 0.060 0.000 0.943 306 K CB 0.306 32.836 32.500 0.049 0.000 0.950 306 K HN 0.621 nan 8.250 nan 0.000 0.485 307 A N 3.670 126.484 122.820 -0.010 0.000 2.445 307 A HA 0.261 4.581 4.320 0.001 0.000 0.242 307 A C -0.448 177.061 177.584 -0.126 0.000 1.075 307 A CA 0.110 52.057 52.037 -0.149 0.000 0.777 307 A CB -0.154 18.772 19.000 -0.123 0.000 1.013 307 A HN 0.915 nan 8.150 nan 0.000 0.493 308 H N -0.726 118.156 119.070 -0.313 0.000 2.990 308 H HA 0.502 5.058 4.556 0.001 0.000 0.336 308 H C -0.859 174.191 175.328 -0.463 0.000 1.306 308 H CA -0.887 54.977 56.048 -0.306 0.000 1.118 308 H CB 1.188 30.808 29.762 -0.236 0.000 1.856 308 H HN 0.550 nan 8.280 nan 0.000 0.538 309 K N -0.361 120.017 120.400 -0.036 0.000 2.425 309 K HA 0.142 4.463 4.320 0.001 0.000 0.201 309 K C -0.145 176.649 176.600 0.324 0.000 1.128 309 K CA 0.060 56.410 56.287 0.105 0.000 1.000 309 K CB 1.005 33.586 32.500 0.135 0.000 0.961 309 K HN 0.454 nan 8.250 nan 0.000 0.555 310 E N 1.246 121.613 120.200 0.280 0.000 2.152 310 E HA 0.084 4.434 4.350 0.001 0.000 0.285 310 E C -1.379 175.527 176.600 0.509 0.000 1.043 310 E CA -0.362 56.223 56.400 0.308 0.000 0.839 310 E CB 0.615 30.403 29.700 0.147 0.000 1.069 310 E HN -0.083 nan 8.360 nan 0.000 0.399 311 F N 3.247 123.420 119.950 0.372 0.000 2.332 311 F HA 0.576 5.103 4.527 0.001 0.000 0.368 311 F C 0.317 176.161 175.800 0.073 0.000 1.110 311 F CA -0.337 57.857 58.000 0.323 0.000 1.087 311 F CB 0.682 39.956 39.000 0.456 0.000 1.235 311 F HN 0.530 nan 8.300 nan 0.000 0.470 312 G N 5.844 114.504 108.800 -0.232 0.000 2.343 312 G HA2 0.304 4.265 3.960 0.001 0.000 0.289 312 G HA3 0.304 4.265 3.960 0.001 0.000 0.289 312 G C -3.404 171.362 174.900 -0.223 0.000 1.295 312 G CA -0.906 43.911 45.100 -0.473 0.000 0.869 312 G HN 0.406 nan 8.290 nan 0.000 0.522 313 P HA 0.639 nan 4.420 nan 0.000 0.292 313 P C -0.999 176.156 177.300 -0.243 0.000 1.283 313 P CA -0.554 62.444 63.100 -0.169 0.000 0.835 313 P CB 0.841 32.521 31.700 -0.033 0.000 1.017 314 F N 1.900 121.759 119.950 -0.152 0.000 2.467 314 F HA 0.098 4.626 4.527 0.001 0.000 0.362 314 F C 1.402 177.094 175.800 -0.180 0.000 1.090 314 F CA -0.117 57.737 58.000 -0.243 0.000 1.202 314 F CB 0.393 39.215 39.000 -0.297 0.000 1.113 314 F HN 0.360 nan 8.300 nan 0.000 0.541 315 Y N 1.637 121.910 120.300 -0.044 0.000 2.583 315 Y HA 0.497 5.047 4.550 0.001 0.000 0.294 315 Y C 1.202 177.019 175.900 -0.139 0.000 1.170 315 Y CA -0.737 57.304 58.100 -0.099 0.000 1.265 315 Y CB -0.886 37.494 38.460 -0.133 0.000 1.119 315 Y HN 0.758 nan 8.280 nan 0.000 0.522 316 G N 1.378 110.058 108.800 -0.199 0.000 2.698 316 G HA2 -0.428 3.532 3.960 0.001 0.000 0.337 316 G HA3 -0.428 3.532 3.960 0.001 0.000 0.337 316 G C 0.830 175.685 174.900 -0.075 0.000 1.286 316 G CA 1.618 46.649 45.100 -0.114 0.000 1.000 316 G HN 1.028 nan 8.290 nan 0.000 0.547 317 S N -1.321 114.465 115.700 0.144 0.000 3.672 317 S HA -0.203 4.268 4.470 0.001 0.000 0.319 317 S C 0.602 175.578 174.600 0.627 0.000 1.151 317 S CA 1.178 59.579 58.200 0.336 0.000 0.911 317 S CB -1.866 61.539 63.200 0.342 0.000 0.939 317 S HN 1.887 nan 8.310 nan 0.000 0.524 318 S N 1.429 117.406 115.700 0.461 0.000 2.558 318 S HA 0.424 4.895 4.470 0.001 0.000 0.288 318 S C 0.035 174.916 174.600 0.468 0.000 1.318 318 S CA 0.267 58.749 58.200 0.469 0.000 1.056 318 S CB 0.069 63.438 63.200 0.282 0.000 0.853 318 S HN 0.728 nan 8.310 nan 0.000 0.505 319 Y N -1.228 119.235 120.300 0.272 0.000 2.829 319 Y HA 0.831 5.382 4.550 0.001 0.000 0.322 319 Y C -1.351 174.629 175.900 0.133 0.000 1.357 319 Y CA -1.529 56.681 58.100 0.183 0.000 1.081 319 Y CB 0.815 39.365 38.460 0.150 0.000 1.339 319 Y HN 0.288 nan 8.280 nan 0.000 0.469 320 V N 1.493 121.623 119.914 0.361 0.000 2.577 320 V HA 0.818 4.939 4.120 0.001 0.000 0.303 320 V C -0.520 175.781 176.094 0.345 0.000 1.042 320 V CA -0.568 61.877 62.300 0.242 0.000 0.872 320 V CB 1.195 33.191 31.823 0.288 0.000 0.998 320 V HN 1.100 nan 8.190 nan 0.000 0.423 321 A N 3.746 126.666 122.820 0.167 0.000 2.305 321 A HA 0.947 5.268 4.320 0.001 0.000 0.322 321 A C 0.110 177.591 177.584 -0.170 0.000 1.187 321 A CA -0.171 51.910 52.037 0.074 0.000 0.825 321 A CB 1.289 20.328 19.000 0.065 0.000 1.164 321 A HN 1.319 nan 8.150 nan 0.000 0.498 322 A N 3.278 125.856 122.820 -0.405 0.000 2.306 322 A HA 0.771 5.091 4.320 0.001 0.000 0.330 322 A C -1.569 175.674 177.584 -0.568 0.000 1.146 322 A CA -1.817 49.723 52.037 -0.829 0.000 0.827 322 A CB 0.531 18.878 19.000 -1.090 0.000 1.178 322 A HN 0.571 nan 8.150 nan 0.000 0.490 323 P HA -0.164 nan 4.420 nan 0.000 0.221 323 P C 0.320 177.596 177.300 -0.041 0.000 1.145 323 P CA 1.450 64.347 63.100 -0.339 0.000 0.795 323 P CB -0.002 31.463 31.700 -0.391 0.000 0.775 324 D N -1.193 119.149 120.400 -0.097 0.000 2.319 324 D HA 0.064 4.705 4.640 0.001 0.000 0.230 324 D C 1.413 177.875 176.300 0.269 0.000 1.094 324 D CA 0.422 54.444 54.000 0.037 0.000 0.856 324 D CB -0.878 39.838 40.800 -0.140 0.000 0.915 324 D HN 0.243 nan 8.370 nan 0.000 0.517 325 G N 0.334 109.238 108.800 0.174 0.000 2.176 325 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 325 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 325 G C 0.414 175.369 174.900 0.093 0.000 0.979 325 G CA 0.466 45.648 45.100 0.136 0.000 0.641 325 G HN 0.790 nan 8.290 nan 0.000 0.530 326 S N -0.379 115.386 115.700 0.108 0.000 2.632 326 S HA 0.836 5.307 4.470 0.001 0.000 0.267 326 S C 0.094 174.833 174.600 0.232 0.000 1.276 326 S CA 0.342 58.662 58.200 0.200 0.000 0.998 326 S CB 1.823 65.219 63.200 0.326 0.000 0.953 326 S HN 1.504 nan 8.310 nan 0.000 0.547 327 R N -0.657 120.047 120.500 0.339 0.000 2.680 327 R HA 0.557 4.898 4.340 0.001 0.000 0.269 327 R C -1.087 175.423 176.300 0.350 0.000 1.026 327 R CA -0.754 55.570 56.100 0.372 0.000 0.889 327 R CB 0.641 31.015 30.300 0.124 0.000 1.241 327 R HN 0.497 nan 8.270 nan 0.000 0.463 328 T N 2.935 117.678 114.554 0.315 0.000 2.898 328 T HA 0.275 4.625 4.350 0.001 0.000 0.301 328 T C -2.253 172.419 174.700 -0.047 0.000 1.049 328 T CA -0.901 61.151 62.100 -0.080 0.000 1.095 328 T CB 0.812 69.681 68.868 0.002 0.000 0.976 328 T HN 0.428 nan 8.240 nan 0.000 0.539 329 P HA 0.177 nan 4.420 nan 0.000 0.269 329 P C -0.517 176.860 177.300 0.128 0.000 1.209 329 P CA -0.203 62.894 63.100 -0.006 0.000 0.776 329 P CB 0.431 32.054 31.700 -0.128 0.000 0.876 330 S N 1.334 117.174 115.700 0.233 0.000 2.579 330 S HA 0.162 4.632 4.470 0.001 0.000 0.275 330 S C 0.715 175.490 174.600 0.291 0.000 1.345 330 S CA -0.422 57.970 58.200 0.320 0.000 1.031 330 S CB -0.115 63.288 63.200 0.338 0.000 0.892 330 S HN 0.257 nan 8.310 nan 0.000 0.529 331 L N 1.440 122.848 121.223 0.307 0.000 2.456 331 L HA 0.166 4.506 4.340 0.001 0.000 0.246 331 L C 1.243 178.237 176.870 0.206 0.000 1.238 331 L CA -0.211 54.777 54.840 0.246 0.000 0.826 331 L CB 0.139 42.333 42.059 0.226 0.000 1.150 331 L HN 0.614 nan 8.230 nan 0.000 0.514 332 S N -0.467 115.332 115.700 0.166 0.000 2.576 332 S HA 0.019 4.490 4.470 0.001 0.000 0.272 332 S C 1.057 175.736 174.600 0.131 0.000 1.352 332 S CA -0.227 58.055 58.200 0.137 0.000 1.021 332 S CB 0.572 63.842 63.200 0.116 0.000 0.887 332 S HN 0.653 nan 8.310 nan 0.000 0.542 333 R N 1.024 121.595 120.500 0.117 0.000 2.280 333 R HA 0.181 4.522 4.340 0.001 0.000 0.195 333 R C 0.052 176.409 176.300 0.096 0.000 0.935 333 R CA 0.920 57.090 56.100 0.117 0.000 1.033 333 R CB -0.194 30.175 30.300 0.114 0.000 0.964 333 R HN 0.693 nan 8.270 nan 0.000 0.489 334 D N -0.492 119.959 120.400 0.084 0.000 2.490 334 D HA 0.081 4.721 4.640 0.001 0.000 0.246 334 D C -0.136 176.208 176.300 0.073 0.000 1.196 334 D CA -0.272 53.772 54.000 0.073 0.000 0.812 334 D CB 0.153 40.991 40.800 0.064 0.000 1.191 334 D HN 0.024 nan 8.370 nan 0.000 0.531 335 K N 0.700 121.150 120.400 0.083 0.000 2.138 335 K HA 0.289 4.610 4.320 0.001 0.000 0.263 335 K C -0.754 175.908 176.600 0.103 0.000 0.965 335 K CA -0.607 55.735 56.287 0.091 0.000 0.868 335 K CB 1.297 33.854 32.500 0.094 0.000 1.083 335 K HN -0.277 nan 8.250 nan 0.000 0.443 336 D N 0.961 121.429 120.400 0.113 0.000 2.506 336 D HA 0.219 4.859 4.640 0.001 0.000 0.234 336 D C -0.092 176.310 176.300 0.171 0.000 1.143 336 D CA 0.997 55.067 54.000 0.116 0.000 0.871 336 D CB 1.113 41.996 40.800 0.138 0.000 1.190 336 D HN 0.634 nan 8.370 nan 0.000 0.459 337 G N 0.239 109.110 108.800 0.117 0.000 2.698 337 G HA2 0.498 4.459 3.960 0.001 0.000 0.293 337 G HA3 0.498 4.459 3.960 0.001 0.000 0.293 337 G C -1.936 173.015 174.900 0.085 0.000 1.437 337 G CA -0.719 44.485 45.100 0.174 0.000 0.852 337 G HN 0.389 nan 8.290 nan 0.000 0.499 338 L N 0.961 122.279 121.223 0.157 0.000 2.333 338 L HA 0.857 5.197 4.340 0.001 0.000 0.280 338 L C -1.285 175.656 176.870 0.119 0.000 1.004 338 L CA -1.081 53.808 54.840 0.081 0.000 0.820 338 L CB 1.745 43.846 42.059 0.071 0.000 1.247 338 L HN 0.499 nan 8.230 nan 0.000 0.416 339 L N 6.551 127.840 121.223 0.110 0.000 2.295 339 L HA 0.617 4.957 4.340 0.001 0.000 0.281 339 L C -1.154 175.787 176.870 0.117 0.000 1.018 339 L CA -0.221 54.709 54.840 0.149 0.000 0.841 339 L CB 1.438 43.622 42.059 0.208 0.000 1.218 339 L HN 0.458 nan 8.230 nan 0.000 0.424 340 V N 5.750 125.715 119.914 0.084 0.000 2.407 340 V HA 0.523 4.644 4.120 0.001 0.000 0.278 340 V C -0.265 175.877 176.094 0.081 0.000 1.037 340 V CA -0.521 61.809 62.300 0.049 0.000 0.900 340 V CB 1.490 33.312 31.823 -0.003 0.000 0.983 340 V HN 0.555 nan 8.190 nan 0.000 0.459 341 V N 5.060 125.030 119.914 0.093 0.000 2.577 341 V HA 0.510 4.631 4.120 0.001 0.000 0.303 341 V C -0.354 175.778 176.094 0.064 0.000 1.042 341 V CA -0.397 61.981 62.300 0.130 0.000 0.872 341 V CB 1.862 33.834 31.823 0.248 0.000 0.998 341 V HN 1.020 nan 8.190 nan 0.000 0.423 342 E N 5.514 125.745 120.200 0.051 0.000 2.227 342 E HA 0.648 4.999 4.350 0.001 0.000 0.282 342 E C -1.402 175.228 176.600 0.051 0.000 1.015 342 E CA -0.621 55.788 56.400 0.016 0.000 0.823 342 E CB 1.409 31.110 29.700 0.001 0.000 1.081 342 E HN 0.674 nan 8.360 nan 0.000 0.396 343 L N 1.491 122.699 121.223 -0.026 0.000 2.424 343 L HA 0.574 4.915 4.340 0.001 0.000 0.258 343 L C -0.893 175.943 176.870 -0.057 0.000 0.995 343 L CA -1.074 53.732 54.840 -0.056 0.000 0.821 343 L CB 1.692 43.485 42.059 -0.443 0.000 1.383 343 L HN 0.226 nan 8.230 nan 0.000 0.410 344 D N 1.413 121.835 120.400 0.036 0.000 2.359 344 D HA 0.349 4.990 4.640 0.001 0.000 0.230 344 D C 0.785 177.143 176.300 0.096 0.000 1.118 344 D CA -0.105 53.929 54.000 0.057 0.000 0.844 344 D CB 1.400 42.250 40.800 0.083 0.000 1.059 344 D HN 0.761 nan 8.370 nan 0.000 0.493 345 L N 3.338 124.597 121.223 0.058 0.000 2.447 345 L HA -0.142 4.199 4.340 0.001 0.000 0.225 345 L C 1.547 178.514 176.870 0.163 0.000 1.148 345 L CA 0.419 55.333 54.840 0.123 0.000 0.808 345 L CB -0.188 41.919 42.059 0.080 0.000 0.928 345 L HN 0.344 nan 8.230 nan 0.000 0.448 346 N N -0.197 118.574 118.700 0.118 0.000 2.459 346 N HA -0.122 4.618 4.740 0.001 0.000 0.181 346 N C 1.704 177.264 175.510 0.083 0.000 1.046 346 N CA 0.562 53.664 53.050 0.087 0.000 0.904 346 N CB -0.075 38.446 38.487 0.056 0.000 0.964 346 N HN 0.198 nan 8.380 nan 0.000 0.444 347 L N 0.708 122.007 121.223 0.128 0.000 2.127 347 L HA -0.151 4.189 4.340 0.001 0.000 0.211 347 L C 1.935 178.811 176.870 0.010 0.000 1.089 347 L CA 1.276 56.157 54.840 0.069 0.000 0.757 347 L CB -0.628 41.506 42.059 0.126 0.000 0.899 347 L HN 0.151 nan 8.230 nan 0.000 0.434 348 C N -0.915 118.427 119.300 0.070 0.000 2.413 348 C HA -0.189 4.271 4.460 0.001 0.000 0.278 348 C C 2.870 177.873 174.990 0.022 0.000 1.224 348 C CA 1.185 60.227 59.018 0.040 0.000 1.732 348 C CB -1.045 26.770 27.740 0.125 0.000 2.050 348 C HN 0.580 nan 8.230 nan 0.000 0.463 349 R N 0.643 121.165 120.500 0.037 0.000 2.105 349 R HA -0.182 4.159 4.340 0.001 0.000 0.239 349 R C 2.283 178.581 176.300 -0.003 0.000 1.135 349 R CA 1.669 57.782 56.100 0.022 0.000 0.967 349 R CB -0.310 30.007 30.300 0.028 0.000 0.861 349 R HN 0.657 nan 8.270 nan 0.000 0.442 350 Q N -0.444 119.345 119.800 -0.019 0.000 2.084 350 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 350 Q C 2.158 178.111 176.000 -0.078 0.000 0.978 350 Q CA 1.726 57.499 55.803 -0.051 0.000 0.844 350 Q CB 0.055 28.749 28.738 -0.073 0.000 0.898 350 Q HN 0.210 nan 8.270 nan 0.000 0.426 351 V N 1.204 121.056 119.914 -0.104 0.000 2.358 351 V HA -0.243 3.878 4.120 0.001 0.000 0.246 351 V C 2.042 178.094 176.094 -0.069 0.000 1.047 351 V CA 1.676 63.889 62.300 -0.145 0.000 1.035 351 V CB -0.413 31.329 31.823 -0.135 0.000 0.658 351 V HN 0.283 nan 8.190 nan 0.000 0.452 352 K N -0.088 120.290 120.400 -0.037 0.000 2.032 352 K HA -0.213 4.108 4.320 0.001 0.000 0.209 352 K C 1.921 178.502 176.600 -0.032 0.000 1.048 352 K CA 1.882 58.152 56.287 -0.028 0.000 0.927 352 K CB -0.309 32.193 32.500 0.003 0.000 0.712 352 K HN 0.423 nan 8.250 nan 0.000 0.441 353 D N -0.198 120.195 120.400 -0.011 0.000 2.178 353 D HA -0.123 4.517 4.640 0.001 0.000 0.202 353 D C 1.577 177.882 176.300 0.010 0.000 0.974 353 D CA 0.789 54.789 54.000 0.000 0.000 0.841 353 D CB -0.049 40.758 40.800 0.011 0.000 0.953 353 D HN 0.080 nan 8.370 nan 0.000 0.478 354 F N -0.273 119.577 119.950 -0.166 0.000 2.123 354 F HA -0.056 4.471 4.527 0.001 0.000 0.289 354 F C 1.922 177.621 175.800 -0.169 0.000 1.099 354 F CA 0.942 58.813 58.000 -0.215 0.000 1.234 354 F CB -0.228 38.556 39.000 -0.360 0.000 1.034 354 F HN -0.095 nan 8.300 nan 0.000 0.479 355 W N 0.892 121.927 121.300 -0.442 0.000 2.476 355 W HA 0.217 4.877 4.660 0.001 0.000 0.281 355 W C 1.889 178.046 176.519 -0.602 0.000 1.230 355 W CA 1.743 58.647 57.345 -0.734 0.000 1.287 355 W CB -1.254 27.530 29.460 -1.127 0.000 1.108 355 W HN 0.352 nan 8.180 nan 0.000 0.567 356 G N -0.342 108.337 108.800 -0.202 0.000 2.160 356 G HA2 -0.334 3.627 3.960 0.001 0.000 0.244 356 G HA3 -0.334 3.627 3.960 0.001 0.000 0.244 356 G C 0.728 175.668 174.900 0.067 0.000 1.022 356 G CA 0.186 45.245 45.100 -0.068 0.000 0.741 356 G HN 0.337 nan 8.290 nan 0.000 0.508 357 F N 0.024 119.982 119.950 0.013 0.000 2.146 357 F HA -0.093 4.435 4.527 0.001 0.000 0.298 357 F C 2.896 178.668 175.800 -0.046 0.000 1.096 357 F CA 1.105 59.078 58.000 -0.046 0.000 1.275 357 F CB -0.164 38.789 39.000 -0.079 0.000 1.008 357 F HN 0.142 nan 8.300 nan 0.000 0.480 358 R N 0.155 120.745 120.500 0.150 0.000 2.115 358 R HA -0.099 4.242 4.340 0.001 0.000 0.226 358 R C 2.106 178.436 176.300 0.050 0.000 1.100 358 R CA 0.736 56.880 56.100 0.073 0.000 0.980 358 R CB -1.011 29.320 30.300 0.052 0.000 0.875 358 R HN 0.384 nan 8.270 nan 0.000 0.445 359 M N 1.433 121.061 119.600 0.048 0.000 2.144 359 M HA -0.143 4.338 4.480 0.001 0.000 0.260 359 M C 0.904 177.225 176.300 0.036 0.000 1.067 359 M CA 2.241 57.560 55.300 0.032 0.000 1.095 359 M CB -0.097 32.515 32.600 0.020 0.000 1.365 359 M HN 0.174 nan 8.290 nan 0.000 0.406 360 T N -3.362 111.225 114.554 0.055 0.000 3.215 360 T HA 0.203 4.554 4.350 0.001 0.000 0.271 360 T C 0.975 175.702 174.700 0.045 0.000 1.012 360 T CA -0.429 61.700 62.100 0.049 0.000 0.899 360 T CB 0.247 69.149 68.868 0.056 0.000 1.089 360 T HN 0.440 nan 8.240 nan 0.000 0.552 361 Q N 1.484 121.305 119.800 0.034 0.000 2.230 361 Q HA 0.115 4.456 4.340 0.001 0.000 0.202 361 Q C 0.461 176.518 176.000 0.095 0.000 0.963 361 Q CA 0.327 56.135 55.803 0.007 0.000 0.866 361 Q CB -0.108 28.613 28.738 -0.028 0.000 0.931 361 Q HN 0.529 nan 8.270 nan 0.000 0.452 362 R N -0.776 119.780 120.500 0.095 0.000 3.422 362 R HA -0.195 4.146 4.340 0.001 0.000 0.267 362 R C 0.921 177.313 176.300 0.153 0.000 1.074 362 R CA 0.249 56.414 56.100 0.109 0.000 0.718 362 R CB -2.586 27.779 30.300 0.109 0.000 1.157 362 R HN 0.130 nan 8.270 nan 0.000 0.440 363 V N -0.577 119.385 119.914 0.080 0.000 2.277 363 V HA -0.276 3.845 4.120 0.001 0.000 0.253 363 V C -0.387 175.701 176.094 -0.010 0.000 1.067 363 V CA 2.362 64.678 62.300 0.028 0.000 1.047 363 V CB -1.110 30.701 31.823 -0.020 0.000 0.649 363 V HN 0.316 nan 8.190 nan 0.000 0.447 364 P HA -0.142 nan 4.420 nan 0.000 0.215 364 P C 1.957 179.203 177.300 -0.091 0.000 1.153 364 P CA 1.123 64.193 63.100 -0.050 0.000 0.853 364 P CB -0.125 31.550 31.700 -0.040 0.000 0.788 365 L N -1.325 119.819 121.223 -0.133 0.000 2.012 365 L HA -0.196 4.145 4.340 0.001 0.000 0.210 365 L C 2.223 178.881 176.870 -0.353 0.000 1.073 365 L CA 1.952 56.633 54.840 -0.266 0.000 0.748 365 L CB -1.530 40.293 42.059 -0.394 0.000 0.891 365 L HN -0.046 nan 8.230 nan 0.000 0.431 366 Y N -0.560 119.605 120.300 -0.226 0.000 2.314 366 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 366 Y C 2.507 178.082 175.900 -0.543 0.000 1.129 366 Y CA 1.095 58.929 58.100 -0.443 0.000 1.201 366 Y CB -0.671 37.438 38.460 -0.584 0.000 0.999 366 Y HN 0.325 nan 8.280 nan 0.000 0.541 367 A N -0.044 122.651 122.820 -0.209 0.000 1.930 367 A HA -0.217 4.104 4.320 0.001 0.000 0.217 367 A C 2.026 179.581 177.584 -0.049 0.000 1.175 367 A CA 1.920 53.877 52.037 -0.133 0.000 0.627 367 A CB -0.471 18.482 19.000 -0.079 0.000 0.815 367 A HN 0.394 nan 8.150 nan 0.000 0.443 368 E N 0.351 120.513 120.200 -0.064 0.000 2.072 368 E HA -0.071 4.280 4.350 0.001 0.000 0.190 368 E C 2.149 178.748 176.600 -0.000 0.000 0.982 368 E CA 1.619 58.000 56.400 -0.031 0.000 0.803 368 E CB -0.353 29.317 29.700 -0.049 0.000 0.755 368 E HN 0.457 nan 8.360 nan 0.000 0.453 369 S N -0.217 115.479 115.700 -0.007 0.000 2.368 369 S HA -0.086 4.385 4.470 0.001 0.000 0.225 369 S C 1.802 176.520 174.600 0.196 0.000 1.030 369 S CA 1.176 59.422 58.200 0.076 0.000 0.999 369 S CB -0.522 62.720 63.200 0.070 0.000 0.844 369 S HN 0.355 nan 8.310 nan 0.000 0.459 370 F N 1.593 121.513 119.950 -0.051 0.000 2.234 370 F HA -0.080 4.448 4.527 0.001 0.000 0.299 370 F C 2.500 178.224 175.800 -0.127 0.000 1.087 370 F CA 0.742 58.695 58.000 -0.078 0.000 1.340 370 F CB -0.079 38.910 39.000 -0.018 0.000 1.031 370 F HN 0.171 nan 8.300 nan 0.000 0.500 371 K N 0.858 121.316 120.400 0.098 0.000 2.001 371 K HA -0.174 4.146 4.320 0.001 0.000 0.208 371 K C 2.106 178.667 176.600 -0.064 0.000 1.048 371 K CA 1.124 57.417 56.287 0.011 0.000 0.932 371 K CB 0.049 32.559 32.500 0.018 0.000 0.715 371 K HN -0.073 nan 8.250 nan 0.000 0.437 372 K N 0.415 120.773 120.400 -0.069 0.000 2.063 372 K HA -0.127 4.193 4.320 0.001 0.000 0.208 372 K C 2.099 178.456 176.600 -0.405 0.000 1.048 372 K CA 1.454 57.687 56.287 -0.090 0.000 0.928 372 K CB -0.457 32.056 32.500 0.022 0.000 0.713 372 K HN 0.293 nan 8.250 nan 0.000 0.442 373 A N 1.480 123.864 122.820 -0.728 0.000 2.015 373 A HA -0.117 4.203 4.320 0.001 0.000 0.219 373 A C 2.204 179.314 177.584 -0.789 0.000 1.163 373 A CA 1.951 53.089 52.037 -1.499 0.000 0.646 373 A CB -0.405 18.037 19.000 -0.929 0.000 0.806 373 A HN 0.427 nan 8.150 nan 0.000 0.448 374 S N -0.443 115.020 115.700 -0.395 0.000 2.501 374 S HA 0.087 4.558 4.470 0.001 0.000 0.220 374 S C 0.487 174.952 174.600 -0.224 0.000 0.997 374 S CA -0.171 57.884 58.200 -0.242 0.000 0.919 374 S CB -0.158 62.949 63.200 -0.154 0.000 0.778 374 S HN 0.620 nan 8.310 nan 0.000 0.523 375 E N 0.995 121.092 120.200 -0.172 0.000 2.390 375 E HA 0.165 4.515 4.350 0.001 0.000 0.261 375 E C 0.667 177.232 176.600 -0.059 0.000 1.076 375 E CA -0.367 55.967 56.400 -0.110 0.000 0.905 375 E CB 0.371 30.076 29.700 0.008 0.000 0.984 375 E HN 0.341 nan 8.360 nan 0.000 0.427 376 H N 1.797 120.914 119.070 0.080 0.000 2.293 376 H HA -0.074 4.483 4.556 0.001 0.000 0.300 376 H C 1.586 176.979 175.328 0.108 0.000 1.082 376 H CA 1.459 57.558 56.048 0.084 0.000 1.308 376 H CB -0.145 29.651 29.762 0.055 0.000 1.375 376 H HN 0.652 nan 8.280 nan 0.000 0.495 377 G N 0.633 109.563 108.800 0.217 0.000 3.424 377 G HA2 0.043 4.003 3.960 0.001 0.000 0.263 377 G HA3 0.043 4.003 3.960 0.001 0.000 0.263 377 G C -0.178 174.820 174.900 0.162 0.000 1.310 377 G CA -0.445 44.746 45.100 0.151 0.000 1.089 377 G HN 0.090 nan 8.290 nan 0.000 0.534 378 F N 1.272 121.241 119.950 0.032 0.000 2.504 378 F HA 0.475 5.003 4.527 0.001 0.000 0.369 378 F C 0.257 176.067 175.800 0.017 0.000 1.082 378 F CA -0.984 57.026 58.000 0.017 0.000 1.216 378 F CB 0.778 39.779 39.000 0.002 0.000 1.108 378 F HN -0.123 nan 8.300 nan 0.000 0.554 379 K N 7.993 128.084 120.400 -0.515 0.000 2.425 379 K HA 0.381 4.701 4.320 0.001 0.000 0.259 379 K C -2.393 173.696 176.600 -0.853 0.000 0.978 379 K CA -1.795 54.141 56.287 -0.585 0.000 0.883 379 K CB 1.181 33.545 32.500 -0.227 0.000 1.110 379 K HN 0.414 nan 8.250 nan 0.000 0.436 380 P HA -0.113 nan 4.420 nan 0.000 0.266 380 P C -0.780 176.393 177.300 -0.211 0.000 1.193 380 P CA -0.193 62.565 63.100 -0.570 0.000 0.770 380 P CB 0.505 32.017 31.700 -0.313 0.000 0.836 381 Q N 2.480 122.252 119.800 -0.047 0.000 2.641 381 Q HA 0.181 4.522 4.340 0.001 0.000 0.225 381 Q C -0.711 175.278 176.000 -0.017 0.000 1.309 381 Q CA 0.081 55.879 55.803 -0.009 0.000 0.935 381 Q CB -0.543 28.220 28.738 0.043 0.000 1.557 381 Q HN 0.419 nan 8.270 nan 0.000 0.563 382 I N 4.386 124.932 120.570 -0.040 0.000 2.378 382 I HA 0.349 4.520 4.170 0.001 0.000 0.291 382 I C -0.195 175.907 176.117 -0.025 0.000 0.992 382 I CA -0.893 60.388 61.300 -0.031 0.000 1.154 382 I CB 1.768 39.742 38.000 -0.044 0.000 1.315 382 I HN 0.398 nan 8.210 nan 0.000 0.448 383 I N 6.592 127.152 120.570 -0.016 0.000 2.307 383 I HA 0.271 4.442 4.170 0.001 0.000 0.289 383 I C 0.024 176.133 176.117 -0.013 0.000 1.021 383 I CA -0.480 60.812 61.300 -0.013 0.000 1.224 383 I CB 0.823 38.818 38.000 -0.008 0.000 1.376 383 I HN 0.494 nan 8.210 nan 0.000 0.470 384 K N 4.537 124.928 120.400 -0.014 0.000 2.106 384 K HA 0.335 4.655 4.320 0.001 0.000 0.246 384 K C -0.217 176.377 176.600 -0.010 0.000 0.987 384 K CA -0.759 55.520 56.287 -0.013 0.000 0.904 384 K CB 1.228 33.719 32.500 -0.015 0.000 1.071 384 K HN 0.444 nan 8.250 nan 0.000 0.453 385 E N 1.039 121.234 120.200 -0.009 0.000 2.324 385 E HA -0.005 4.345 4.350 0.001 0.000 0.271 385 E C -0.463 176.132 176.600 -0.008 0.000 1.028 385 E CA -0.006 56.389 56.400 -0.008 0.000 0.890 385 E CB 0.889 30.585 29.700 -0.007 0.000 1.004 385 E HN 0.381 nan 8.360 nan 0.000 0.431 386 T N 0.000 114.550 114.554 -0.007 0.000 3.816 386 T HA 0.000 4.351 4.350 0.001 0.000 0.228 386 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 386 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 386 T HN 0.000 nan 8.240 nan 0.000 0.658