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 2vhi_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 0.000 175.565 175.510 0.092 0.000 1.280 8 N CA 0.000 53.108 53.050 0.097 0.000 0.885 8 N CB 0.000 38.553 38.487 0.109 0.000 1.341 9 L N 4.212 125.496 121.223 0.102 0.000 2.043 9 L HA -0.050 4.292 4.340 0.004 0.000 0.212 9 L C 1.786 178.722 176.870 0.110 0.000 1.075 9 L CA 2.185 57.081 54.840 0.094 0.000 0.752 9 L CB -0.527 41.594 42.059 0.104 0.000 0.891 9 L HN 0.751 nan 8.230 nan 0.000 0.432 10 N N -0.394 118.391 118.700 0.142 0.000 2.069 10 N HA -0.220 4.522 4.740 0.004 0.000 0.191 10 N C 1.494 177.028 175.510 0.039 0.000 1.031 10 N CA 1.839 54.930 53.050 0.068 0.000 0.852 10 N CB -0.197 38.298 38.487 0.014 0.000 1.018 10 N HN 0.435 nan 8.380 nan 0.000 0.423 11 D N -0.530 119.908 120.400 0.063 0.000 2.144 11 D HA -0.140 4.502 4.640 0.004 0.000 0.199 11 D C 2.171 178.521 176.300 0.083 0.000 0.984 11 D CA 1.170 55.209 54.000 0.065 0.000 0.834 11 D CB -0.820 40.023 40.800 0.071 0.000 0.955 11 D HN 0.566 nan 8.370 nan 0.000 0.465 12 C N 0.313 119.659 119.300 0.077 0.000 2.450 12 C HA 0.081 4.543 4.460 0.004 0.000 0.279 12 C C 2.659 177.696 174.990 0.079 0.000 1.335 12 C CA -0.064 58.999 59.018 0.076 0.000 1.749 12 C CB -1.311 26.413 27.740 -0.026 0.000 1.963 12 C HN 0.217 nan 8.230 nan 0.000 0.501 13 L N 1.554 122.806 121.223 0.048 0.000 2.217 13 L HA -0.041 4.301 4.340 0.004 0.000 0.211 13 L C 2.937 179.853 176.870 0.076 0.000 1.107 13 L CA 2.011 56.880 54.840 0.049 0.000 0.783 13 L CB -0.649 41.436 42.059 0.043 0.000 0.919 13 L HN 0.609 nan 8.230 nan 0.000 0.442 14 E N 0.539 120.777 120.200 0.064 0.000 2.435 14 E HA -0.215 4.138 4.350 0.004 0.000 0.195 14 E C 1.895 178.537 176.600 0.069 0.000 1.029 14 E CA 0.533 56.960 56.400 0.046 0.000 0.865 14 E CB 0.002 29.712 29.700 0.017 0.000 0.833 14 E HN 0.304 nan 8.360 nan 0.000 0.510 15 K N -0.490 119.993 120.400 0.139 0.000 2.374 15 K HA 0.063 4.385 4.320 0.004 0.000 0.196 15 K C 0.235 176.835 176.600 0.000 0.000 1.023 15 K CA 0.249 56.596 56.287 0.100 0.000 1.103 15 K CB 0.260 32.847 32.500 0.145 0.000 0.848 15 K HN 0.166 nan 8.250 nan 0.000 0.528 16 H N -1.151 117.924 119.070 0.007 0.000 3.771 16 H HA 0.309 4.867 4.556 0.004 0.000 0.260 16 H C -0.918 174.414 175.328 0.006 0.000 1.158 16 H CA -0.288 55.765 56.048 0.008 0.000 1.170 16 H CB 0.878 30.647 29.762 0.011 0.000 1.539 16 H HN -0.062 nan 8.280 nan 0.000 0.634 17 L N 2.736 124.024 121.223 0.109 0.000 2.362 17 L HA 0.429 4.771 4.340 0.004 0.000 0.275 17 L C -2.280 174.609 176.870 0.032 0.000 0.998 17 L CA -2.127 52.752 54.840 0.064 0.000 0.820 17 L CB 1.857 43.950 42.059 0.057 0.000 1.270 17 L HN -0.105 nan 8.230 nan 0.000 0.415 18 P HA -0.004 nan 4.420 nan 0.000 0.261 18 P C -2.019 175.286 177.300 0.010 0.000 1.165 18 P CA -0.742 62.365 63.100 0.012 0.000 0.759 18 P CB -0.005 31.702 31.700 0.011 0.000 0.772 19 P HA -0.229 nan 4.420 nan 0.000 0.217 19 P C 1.021 178.321 177.300 0.001 0.000 1.148 19 P CA 1.656 64.756 63.100 0.000 0.000 0.828 19 P CB -0.015 31.683 31.700 -0.003 0.000 0.783 20 D N -0.080 120.322 120.400 0.003 0.000 2.194 20 D HA -0.143 4.499 4.640 0.004 0.000 0.204 20 D C 1.717 178.021 176.300 0.007 0.000 0.964 20 D CA 1.022 55.024 54.000 0.003 0.000 0.846 20 D CB -0.797 40.005 40.800 0.003 0.000 0.962 20 D HN 0.229 nan 8.370 nan 0.000 0.490 21 E N -0.434 119.772 120.200 0.010 0.000 2.122 21 E HA -0.010 4.343 4.350 0.004 0.000 0.190 21 E C 2.085 178.694 176.600 0.016 0.000 0.977 21 E CA 0.033 56.442 56.400 0.014 0.000 0.820 21 E CB -0.012 29.698 29.700 0.017 0.000 0.770 21 E HN 0.143 nan 8.360 nan 0.000 0.462 22 L N 2.018 123.249 121.223 0.014 0.000 2.127 22 L HA -0.206 4.136 4.340 0.004 0.000 0.211 22 L C 2.200 179.070 176.870 0.001 0.000 1.089 22 L CA 1.831 56.677 54.840 0.010 0.000 0.757 22 L CB -0.279 41.783 42.059 0.006 0.000 0.899 22 L HN -0.102 nan 8.230 nan 0.000 0.434 23 K N -0.444 119.956 120.400 -0.001 0.000 2.103 23 K HA -0.262 4.060 4.320 0.004 0.000 0.207 23 K C 2.080 178.686 176.600 0.009 0.000 1.048 23 K CA 1.911 58.196 56.287 -0.002 0.000 0.930 23 K CB -0.163 32.336 32.500 -0.001 0.000 0.716 23 K HN 0.418 nan 8.250 nan 0.000 0.444 24 E N -0.392 119.817 120.200 0.015 0.000 2.122 24 E HA -0.020 4.332 4.350 0.004 0.000 0.190 24 E C 1.709 178.329 176.600 0.033 0.000 0.977 24 E CA 0.817 57.231 56.400 0.023 0.000 0.820 24 E CB 0.146 29.857 29.700 0.019 0.000 0.770 24 E HN 0.150 nan 8.360 nan 0.000 0.462 25 V N 1.128 121.063 119.914 0.035 0.000 2.427 25 V HA -0.191 3.932 4.120 0.004 0.000 0.248 25 V C 2.129 178.277 176.094 0.090 0.000 1.051 25 V CA 1.750 64.082 62.300 0.052 0.000 1.048 25 V CB -0.380 31.471 31.823 0.047 0.000 0.666 25 V HN 0.209 nan 8.190 nan 0.000 0.456 26 K N -0.120 120.322 120.400 0.070 0.000 2.148 26 K HA -0.165 4.157 4.320 0.004 0.000 0.204 26 K C 2.378 179.056 176.600 0.130 0.000 1.050 26 K CA 1.155 57.498 56.287 0.092 0.000 0.942 26 K CB -0.183 32.278 32.500 -0.064 0.000 0.724 26 K HN 0.321 nan 8.250 nan 0.000 0.446 27 R N 1.016 121.561 120.500 0.075 0.000 2.096 27 R HA -0.089 4.254 4.340 0.004 0.000 0.235 27 R C 2.012 178.358 176.300 0.077 0.000 1.127 27 R CA 1.210 57.352 56.100 0.070 0.000 0.968 27 R CB -0.060 30.267 30.300 0.046 0.000 0.861 27 R HN 0.114 nan 8.270 nan 0.000 0.440 28 I N 0.052 120.663 120.570 0.068 0.000 2.400 28 I HA -0.182 3.991 4.170 0.004 0.000 0.248 28 I C 1.994 178.125 176.117 0.025 0.000 1.109 28 I CA 0.682 62.007 61.300 0.041 0.000 1.425 28 I CB 0.020 38.036 38.000 0.027 0.000 1.094 28 I HN 0.151 nan 8.210 nan 0.000 0.425 29 L N -0.933 120.324 121.223 0.058 0.000 2.049 29 L HA -0.046 4.296 4.340 0.004 0.000 0.203 29 L C 0.873 177.626 176.870 -0.194 0.000 1.074 29 L CA 0.893 55.701 54.840 -0.053 0.000 0.749 29 L CB -0.381 41.676 42.059 -0.003 0.000 0.907 29 L HN 0.086 nan 8.230 nan 0.000 0.439 30 Y N -1.026 119.243 120.300 -0.051 0.000 2.453 30 Y HA 0.327 4.879 4.550 0.004 0.000 0.344 30 Y C 1.472 177.366 175.900 -0.011 0.000 1.323 30 Y CA -0.319 57.750 58.100 -0.052 0.000 1.526 30 Y CB -0.099 38.326 38.460 -0.058 0.000 1.603 30 Y HN -0.188 nan 8.280 nan 0.000 0.563 31 G N -0.747 108.168 108.800 0.192 0.000 2.683 31 G HA2 0.278 4.240 3.960 0.004 0.000 0.213 31 G HA3 0.278 4.240 3.960 0.004 0.000 0.213 31 G C -0.105 174.867 174.900 0.119 0.000 1.142 31 G CA 0.729 45.916 45.100 0.145 0.000 0.793 31 G HN 0.375 nan 8.290 nan 0.000 0.534 32 V N -2.876 117.100 119.914 0.104 0.000 3.164 32 V HA 0.566 4.689 4.120 0.004 0.000 0.313 32 V C 0.843 176.954 176.094 0.029 0.000 1.188 32 V CA -0.652 61.679 62.300 0.052 0.000 1.058 32 V CB 1.817 33.651 31.823 0.018 0.000 1.110 32 V HN 0.117 nan 8.190 nan 0.000 0.453 33 E N 0.575 120.779 120.200 0.007 0.000 2.216 33 E HA 0.101 4.454 4.350 0.004 0.000 0.192 33 E C 0.401 176.983 176.600 -0.029 0.000 0.973 33 E CA 0.612 57.010 56.400 -0.004 0.000 0.851 33 E CB 0.417 30.118 29.700 0.002 0.000 0.804 33 E HN 0.898 nan 8.360 nan 0.000 0.477 34 E N 1.725 121.902 120.200 -0.039 0.000 2.343 34 E HA 0.138 4.491 4.350 0.004 0.000 0.278 34 E C -1.265 175.299 176.600 -0.060 0.000 0.910 34 E CA -0.625 55.741 56.400 -0.057 0.000 0.757 34 E CB 1.457 31.133 29.700 -0.041 0.000 1.218 34 E HN -0.238 nan 8.360 nan 0.000 0.435 35 D N 2.704 123.059 120.400 -0.075 0.000 2.525 35 D HA -0.033 4.609 4.640 0.004 0.000 0.235 35 D C -0.208 176.085 176.300 -0.012 0.000 1.137 35 D CA 0.674 54.644 54.000 -0.050 0.000 0.868 35 D CB 0.623 41.428 40.800 0.008 0.000 1.180 35 D HN 0.363 nan 8.370 nan 0.000 0.465 36 Q N 1.539 121.317 119.800 -0.036 0.000 2.553 36 Q HA 0.130 4.472 4.340 0.004 0.000 0.221 36 Q C -0.128 175.886 176.000 0.023 0.000 1.219 36 Q CA -0.227 55.551 55.803 -0.040 0.000 0.955 36 Q CB 0.347 29.018 28.738 -0.112 0.000 1.399 36 Q HN 0.334 nan 8.270 nan 0.000 0.551 37 T N 1.455 116.021 114.554 0.020 0.000 2.903 37 T HA 0.163 4.515 4.350 0.004 0.000 0.314 37 T C 0.008 174.656 174.700 -0.087 0.000 1.078 37 T CA -0.123 61.945 62.100 -0.052 0.000 1.114 37 T CB 0.706 69.526 68.868 -0.081 0.000 0.987 37 T HN 0.407 nan 8.240 nan 0.000 0.548 38 L N 1.728 122.856 121.223 -0.158 0.000 2.341 38 L HA 0.427 4.769 4.340 0.004 0.000 0.278 38 L C -0.304 176.492 176.870 -0.124 0.000 1.005 38 L CA -0.975 53.798 54.840 -0.112 0.000 0.818 38 L CB 1.853 43.857 42.059 -0.092 0.000 1.259 38 L HN 0.531 nan 8.230 nan 0.000 0.418 39 E N 3.941 124.089 120.200 -0.085 0.000 2.290 39 E HA 0.355 4.707 4.350 0.004 0.000 0.277 39 E C -0.941 175.615 176.600 -0.072 0.000 1.035 39 E CA 0.120 56.474 56.400 -0.077 0.000 0.873 39 E CB 0.900 30.566 29.700 -0.058 0.000 1.029 39 E HN 0.360 nan 8.360 nan 0.000 0.419 40 L N 5.723 126.900 121.223 -0.077 0.000 2.322 40 L HA 0.431 4.774 4.340 0.004 0.000 0.279 40 L C -1.936 174.899 176.870 -0.059 0.000 1.036 40 L CA -2.244 52.555 54.840 -0.069 0.000 0.807 40 L CB 1.188 43.201 42.059 -0.076 0.000 1.226 40 L HN 0.360 nan 8.230 nan 0.000 0.433 41 P HA -0.108 nan 4.420 nan 0.000 0.263 41 P C 0.728 177.998 177.300 -0.050 0.000 1.168 41 P CA 0.390 63.461 63.100 -0.049 0.000 0.759 41 P CB 0.587 32.257 31.700 -0.050 0.000 0.782 42 T N 1.151 115.678 114.554 -0.045 0.000 2.788 42 T HA -0.142 4.210 4.350 0.004 0.000 0.268 42 T C 1.781 176.453 174.700 -0.047 0.000 1.044 42 T CA 2.035 64.108 62.100 -0.045 0.000 1.139 42 T CB -0.473 68.372 68.868 -0.038 0.000 0.867 42 T HN 0.538 nan 8.240 nan 0.000 0.454 43 S N 0.606 116.280 115.700 -0.043 0.000 2.428 43 S HA 0.191 4.663 4.470 0.004 0.000 0.230 43 S C 2.353 176.925 174.600 -0.048 0.000 1.014 43 S CA 0.892 59.067 58.200 -0.042 0.000 0.957 43 S CB -0.518 62.661 63.200 -0.035 0.000 0.784 43 S HN 0.586 nan 8.310 nan 0.000 0.499 44 A N 2.350 125.139 122.820 -0.052 0.000 1.872 44 A HA 0.098 4.421 4.320 0.004 0.000 0.214 44 A C 2.225 179.768 177.584 -0.069 0.000 1.187 44 A CA 1.190 53.198 52.037 -0.049 0.000 0.614 44 A CB -0.538 18.434 19.000 -0.047 0.000 0.826 44 A HN 0.524 nan 8.150 nan 0.000 0.442 45 K N -0.079 120.273 120.400 -0.081 0.000 2.211 45 K HA -0.156 4.167 4.320 0.004 0.000 0.204 45 K C 1.344 177.861 176.600 -0.139 0.000 1.047 45 K CA 1.380 57.599 56.287 -0.114 0.000 0.935 45 K CB -0.192 32.252 32.500 -0.092 0.000 0.728 45 K HN 0.441 nan 8.250 nan 0.000 0.452 46 D N 1.032 121.371 120.400 -0.102 0.000 2.084 46 D HA -0.149 4.494 4.640 0.004 0.000 0.194 46 D C 1.908 178.139 176.300 -0.115 0.000 0.990 46 D CA 1.146 55.090 54.000 -0.092 0.000 0.826 46 D CB -0.256 40.509 40.800 -0.058 0.000 0.971 46 D HN 0.164 nan 8.370 nan 0.000 0.453 47 I N 1.376 121.890 120.570 -0.094 0.000 2.208 47 I HA -0.290 3.882 4.170 0.004 0.000 0.245 47 I C 2.545 178.507 176.117 -0.258 0.000 1.097 47 I CA 1.176 62.438 61.300 -0.063 0.000 1.363 47 I CB -0.302 37.725 38.000 0.045 0.000 1.051 47 I HN -0.075 nan 8.210 nan 0.000 0.413 48 A N 0.707 123.203 122.820 -0.540 0.000 1.883 48 A HA -0.296 4.026 4.320 0.004 0.000 0.217 48 A C 2.225 179.330 177.584 -0.799 0.000 1.186 48 A CA 2.201 53.426 52.037 -1.353 0.000 0.624 48 A CB -0.709 17.749 19.000 -0.904 0.000 0.822 48 A HN 0.494 nan 8.150 nan 0.000 0.444 49 E N -0.196 119.766 120.200 -0.397 0.000 2.033 49 E HA -0.300 4.052 4.350 0.004 0.000 0.199 49 E C 2.146 178.648 176.600 -0.164 0.000 1.011 49 E CA 2.222 58.488 56.400 -0.224 0.000 0.815 49 E CB -0.416 29.198 29.700 -0.143 0.000 0.755 49 E HN 0.677 nan 8.360 nan 0.000 0.451 50 Q N -0.196 119.524 119.800 -0.133 0.000 2.061 50 Q HA -0.084 4.259 4.340 0.004 0.000 0.204 50 Q C 1.639 177.628 176.000 -0.020 0.000 0.984 50 Q CA 1.865 57.633 55.803 -0.057 0.000 0.846 50 Q CB -0.028 28.690 28.738 -0.033 0.000 0.902 50 Q HN 0.400 nan 8.270 nan 0.000 0.421 51 N N -1.020 117.673 118.700 -0.011 0.000 2.461 51 N HA 0.022 4.765 4.740 0.004 0.000 0.188 51 N C 0.256 175.863 175.510 0.162 0.000 1.134 51 N CA 0.795 53.926 53.050 0.135 0.000 0.878 51 N CB 0.825 39.523 38.487 0.352 0.000 0.972 51 N HN 0.370 nan 8.380 nan 0.000 0.456 52 G N 1.770 110.574 108.800 0.006 0.000 2.225 52 G HA2 -0.255 3.707 3.960 0.004 0.000 0.264 52 G HA3 -0.255 3.707 3.960 0.004 0.000 0.264 52 G C -0.259 174.719 174.900 0.131 0.000 1.060 52 G CA 0.255 45.377 45.100 0.036 0.000 0.833 52 G HN 0.472 nan 8.290 nan 0.000 0.498 53 F N -1.040 118.924 119.950 0.023 0.000 2.563 53 F HA 0.748 5.277 4.527 0.004 0.000 0.316 53 F C -0.182 175.632 175.800 0.023 0.000 1.076 53 F CA -2.226 55.790 58.000 0.026 0.000 0.921 53 F CB 1.236 40.252 39.000 0.027 0.000 1.209 53 F HN -0.045 nan 8.300 nan 0.000 0.462 54 D N 2.852 123.374 120.400 0.204 0.000 2.414 54 D HA 0.255 4.897 4.640 0.004 0.000 0.242 54 D C -0.604 175.797 176.300 0.168 0.000 1.129 54 D CA 0.585 54.655 54.000 0.116 0.000 0.885 54 D CB 2.063 42.938 40.800 0.126 0.000 1.198 54 D HN 0.755 nan 8.370 nan 0.000 0.437 55 I N 1.216 121.819 120.570 0.056 0.000 2.497 55 I HA 0.211 4.383 4.170 0.004 0.000 0.284 55 I C -1.108 175.011 176.117 0.003 0.000 1.060 55 I CA -0.560 60.775 61.300 0.060 0.000 1.071 55 I CB 0.751 38.755 38.000 0.006 0.000 1.216 55 I HN 0.050 nan 8.210 nan 0.000 0.442 56 K N 5.050 125.459 120.400 0.015 0.000 2.378 56 K HA 0.715 5.037 4.320 0.004 0.000 0.252 56 K C -0.615 175.854 176.600 -0.218 0.000 0.931 56 K CA -0.825 55.396 56.287 -0.110 0.000 0.794 56 K CB 2.342 34.842 32.500 0.000 0.000 1.181 56 K HN 0.660 nan 8.250 nan 0.000 0.425 57 G N 2.114 110.626 108.800 -0.481 0.000 2.530 57 G HA2 0.623 4.585 3.960 0.004 0.000 0.316 57 G HA3 0.623 4.585 3.960 0.004 0.000 0.316 57 G C -1.540 172.953 174.900 -0.678 0.000 1.298 57 G CA -0.278 44.589 45.100 -0.388 0.000 0.948 57 G HN 0.428 nan 8.290 nan 0.000 0.486 58 Y N 0.094 120.391 120.300 -0.004 0.000 2.609 58 Y HA 0.717 5.270 4.550 0.004 0.000 0.342 58 Y C 0.238 176.089 175.900 -0.081 0.000 1.058 58 Y CA -1.169 56.892 58.100 -0.064 0.000 1.055 58 Y CB 2.584 41.000 38.460 -0.074 0.000 1.292 58 Y HN 0.509 nan 8.280 nan 0.000 0.476 59 R N 1.288 121.776 120.500 -0.020 0.000 2.575 59 R HA 0.595 4.938 4.340 0.004 0.000 0.293 59 R C -2.211 173.956 176.300 -0.221 0.000 0.983 59 R CA -0.577 55.496 56.100 -0.045 0.000 0.887 59 R CB 1.162 31.449 30.300 -0.021 0.000 1.184 59 R HN 0.625 nan 8.270 nan 0.000 0.445 60 F N 0.845 120.856 119.950 0.101 0.000 2.492 60 F HA 0.474 5.004 4.527 0.004 0.000 0.327 60 F C 0.790 176.652 175.800 0.102 0.000 1.079 60 F CA -0.400 57.683 58.000 0.137 0.000 0.967 60 F CB 2.340 41.497 39.000 0.262 0.000 1.169 60 F HN 0.360 nan 8.300 nan 0.000 0.472 61 T N 0.743 115.462 114.554 0.275 0.000 2.901 61 T HA 0.896 5.249 4.350 0.004 0.000 0.293 61 T C -1.109 173.680 174.700 0.147 0.000 1.084 61 T CA -0.503 61.693 62.100 0.161 0.000 1.008 61 T CB 1.592 70.509 68.868 0.082 0.000 1.170 61 T HN 0.885 nan 8.240 nan 0.000 0.509 62 A N 2.053 124.930 122.820 0.096 0.000 2.387 62 A HA 0.844 5.166 4.320 0.004 0.000 0.298 62 A C -0.169 177.425 177.584 0.018 0.000 1.165 62 A CA -1.058 51.014 52.037 0.059 0.000 0.814 62 A CB 1.295 20.338 19.000 0.071 0.000 1.357 62 A HN 1.083 nan 8.150 nan 0.000 0.443 63 R N 0.387 120.880 120.500 -0.013 0.000 2.539 63 R HA 0.274 4.617 4.340 0.004 0.000 0.275 63 R C -0.177 176.114 176.300 -0.015 0.000 1.077 63 R CA -0.084 55.998 56.100 -0.030 0.000 1.097 63 R CB 0.493 30.755 30.300 -0.063 0.000 1.018 63 R HN 0.751 nan 8.270 nan 0.000 0.483 64 E N 2.767 122.958 120.200 -0.015 0.000 2.366 64 E HA -0.012 4.340 4.350 0.004 0.000 0.266 64 E C -1.056 175.538 176.600 -0.011 0.000 1.015 64 E CA 0.274 56.670 56.400 -0.008 0.000 0.906 64 E CB 0.708 30.402 29.700 -0.008 0.000 0.979 64 E HN 0.503 nan 8.360 nan 0.000 0.443 65 E N 3.592 123.790 120.200 -0.004 0.000 2.212 65 E HA 0.108 4.461 4.350 0.004 0.000 0.270 65 E C 0.340 176.939 176.600 -0.002 0.000 0.956 65 E CA -0.684 55.713 56.400 -0.004 0.000 0.825 65 E CB 1.458 31.159 29.700 0.001 0.000 1.167 65 E HN 0.652 nan 8.360 nan 0.000 0.400 66 Q N 0.178 119.976 119.800 -0.004 0.000 2.049 66 Q HA -0.090 4.252 4.340 0.004 0.000 0.198 66 Q C 1.714 177.715 176.000 0.001 0.000 0.971 66 Q CA 1.812 57.613 55.803 -0.002 0.000 0.833 66 Q CB 0.157 28.893 28.738 -0.004 0.000 0.896 66 Q HN 0.631 nan 8.270 nan 0.000 0.434 67 T N -2.605 111.950 114.554 0.002 0.000 3.069 67 T HA 0.295 4.647 4.350 0.004 0.000 0.252 67 T C 0.356 175.061 174.700 0.007 0.000 1.053 67 T CA -0.248 61.854 62.100 0.005 0.000 0.964 67 T CB 0.364 69.235 68.868 0.005 0.000 1.005 67 T HN -0.072 nan 8.240 nan 0.000 0.532 68 R N 0.541 121.047 120.500 0.009 0.000 2.522 68 R HA 0.510 4.852 4.340 0.004 0.000 0.283 68 R C -1.378 174.930 176.300 0.014 0.000 1.074 68 R CA -0.715 55.393 56.100 0.013 0.000 0.925 68 R CB 1.392 31.702 30.300 0.016 0.000 1.205 68 R HN 0.022 nan 8.270 nan 0.000 0.436 69 K N 2.358 122.768 120.400 0.016 0.000 2.355 69 K HA 0.118 4.440 4.320 0.004 0.000 0.270 69 K C -0.315 176.299 176.600 0.024 0.000 1.003 69 K CA -0.044 56.254 56.287 0.018 0.000 0.957 69 K CB 0.470 32.981 32.500 0.018 0.000 0.939 69 K HN 0.407 nan 8.250 nan 0.000 0.482 70 R N 2.514 123.029 120.500 0.025 0.000 2.502 70 R HA -0.005 4.337 4.340 0.004 0.000 0.292 70 R C -0.199 176.124 176.300 0.040 0.000 0.998 70 R CA 0.257 56.377 56.100 0.033 0.000 1.056 70 R CB 0.050 30.368 30.300 0.030 0.000 0.939 70 R HN 0.329 nan 8.270 nan 0.000 0.411 71 R N 3.419 123.948 120.500 0.048 0.000 3.171 71 R HA 0.204 4.546 4.340 0.004 0.000 0.241 71 R C -0.247 176.088 176.300 0.058 0.000 1.421 71 R CA -0.416 55.718 56.100 0.056 0.000 1.444 71 R CB 0.380 30.716 30.300 0.061 0.000 1.247 71 R HN 0.436 nan 8.270 nan 0.000 0.636 72 I N 2.520 123.123 120.570 0.053 0.000 2.416 72 I HA 0.192 4.364 4.170 0.004 0.000 0.288 72 I C 0.415 176.559 176.117 0.045 0.000 1.051 72 I CA -0.229 61.096 61.300 0.041 0.000 1.375 72 I CB 1.098 39.118 38.000 0.035 0.000 1.407 72 I HN 0.083 nan 8.210 nan 0.000 0.516 73 V N 7.352 127.272 119.914 0.010 0.000 2.971 73 V HA 0.487 4.609 4.120 0.004 0.000 0.309 73 V C -0.192 175.867 176.094 -0.058 0.000 1.130 73 V CA -0.889 61.408 62.300 -0.004 0.000 0.964 73 V CB 3.296 35.139 31.823 0.033 0.000 1.029 73 V HN 0.668 nan 8.190 nan 0.000 0.427 74 R N 1.734 122.179 120.500 -0.093 0.000 2.480 74 R HA 0.776 5.118 4.340 0.004 0.000 0.306 74 R C -1.118 175.132 176.300 -0.083 0.000 0.958 74 R CA -0.428 55.623 56.100 -0.081 0.000 0.861 74 R CB 1.935 32.185 30.300 -0.083 0.000 1.171 74 R HN 0.662 nan 8.270 nan 0.000 0.445 75 V N 0.204 120.102 119.914 -0.027 0.000 2.581 75 V HA 0.855 4.978 4.120 0.004 0.000 0.303 75 V C 0.139 176.262 176.094 0.049 0.000 1.041 75 V CA -0.867 61.453 62.300 0.033 0.000 0.907 75 V CB 1.884 33.771 31.823 0.107 0.000 0.994 75 V HN 0.805 nan 8.190 nan 0.000 0.442 76 G N 2.147 110.974 108.800 0.045 0.000 2.660 76 G HA2 0.699 4.662 3.960 0.004 0.000 0.305 76 G HA3 0.699 4.662 3.960 0.004 0.000 0.305 76 G C -0.313 174.616 174.900 0.047 0.000 1.329 76 G CA -0.166 44.953 45.100 0.032 0.000 1.000 76 G HN 1.406 nan 8.290 nan 0.000 0.514 77 A N 2.983 125.856 122.820 0.089 0.000 2.290 77 A HA 0.771 5.093 4.320 0.004 0.000 0.310 77 A C -0.129 177.478 177.584 0.039 0.000 1.202 77 A CA -0.486 51.604 52.037 0.089 0.000 0.837 77 A CB 0.385 19.470 19.000 0.142 0.000 1.139 77 A HN 0.690 nan 8.150 nan 0.000 0.509 78 I N 2.840 123.397 120.570 -0.021 0.000 2.382 78 I HA 0.273 4.445 4.170 0.004 0.000 0.285 78 I C 0.003 176.092 176.117 -0.046 0.000 1.007 78 I CA -0.394 60.865 61.300 -0.069 0.000 1.142 78 I CB 1.581 39.476 38.000 -0.176 0.000 1.289 78 I HN 0.831 nan 8.210 nan 0.000 0.453 79 Q N 6.577 126.373 119.800 -0.008 0.000 2.282 79 Q HA 0.632 4.974 4.340 0.004 0.000 0.260 79 Q C -1.148 174.846 176.000 -0.010 0.000 0.964 79 Q CA -0.845 54.959 55.803 0.003 0.000 0.880 79 Q CB 2.356 31.114 28.738 0.034 0.000 1.286 79 Q HN 0.710 nan 8.270 nan 0.000 0.445 80 N N 0.443 119.138 118.700 -0.008 0.000 2.934 80 N HA 0.345 5.087 4.740 0.004 0.000 0.253 80 N C -1.407 174.097 175.510 -0.010 0.000 1.466 80 N CA -0.527 52.524 53.050 0.001 0.000 0.858 80 N CB 1.713 40.208 38.487 0.014 0.000 1.459 80 N HN 0.747 nan 8.380 nan 0.000 0.532 81 S N -0.448 115.253 115.700 0.002 0.000 2.664 81 S HA 0.636 5.108 4.470 0.004 0.000 0.304 81 S C 0.815 175.414 174.600 -0.002 0.000 1.099 81 S CA -0.918 57.268 58.200 -0.023 0.000 1.003 81 S CB 0.786 63.983 63.200 -0.005 0.000 1.092 81 S HN 0.697 nan 8.310 nan 0.000 0.525 82 I N -0.755 119.794 120.570 -0.034 0.000 3.327 82 I HA 0.477 4.649 4.170 0.004 0.000 0.280 82 I C 0.737 176.852 176.117 -0.003 0.000 1.207 82 I CA -0.412 60.875 61.300 -0.022 0.000 1.280 82 I CB 0.446 38.405 38.000 -0.068 0.000 1.417 82 I HN 0.519 nan 8.210 nan 0.000 0.639 83 V N 3.094 123.011 119.914 0.005 0.000 3.339 83 V HA 0.316 4.439 4.120 0.004 0.000 0.201 83 V C 0.145 176.254 176.094 0.024 0.000 1.489 83 V CA 0.427 62.743 62.300 0.027 0.000 1.228 83 V CB 0.546 32.398 31.823 0.048 0.000 1.152 83 V HN 0.767 nan 8.190 nan 0.000 0.519 84 I N 0.802 121.384 120.570 0.019 0.000 2.603 84 I HA 0.720 4.892 4.170 0.004 0.000 0.300 84 I C -2.537 173.585 176.117 0.008 0.000 1.017 84 I CA -2.545 58.765 61.300 0.017 0.000 1.098 84 I CB 1.831 39.843 38.000 0.021 0.000 1.279 84 I HN 0.062 nan 8.210 nan 0.000 0.437 85 P HA -0.043 nan 4.420 nan 0.000 0.263 85 P C 0.967 178.277 177.300 0.017 0.000 1.175 85 P CA 0.204 63.302 63.100 -0.003 0.000 0.761 85 P CB 0.434 32.140 31.700 0.011 0.000 0.794 86 T N -1.298 113.246 114.554 -0.015 0.000 2.869 86 T HA -0.135 4.217 4.350 0.004 0.000 0.270 86 T C 0.884 175.713 174.700 0.215 0.000 1.082 86 T CA 1.437 63.591 62.100 0.090 0.000 1.123 86 T CB -1.321 67.491 68.868 -0.093 0.000 0.856 86 T HN 0.551 nan 8.240 nan 0.000 0.499 87 T N 0.242 114.864 114.554 0.114 0.000 3.766 87 T HA 0.745 5.098 4.350 0.004 0.000 0.327 87 T C -0.209 174.514 174.700 0.038 0.000 1.595 87 T CA -0.391 61.757 62.100 0.081 0.000 1.204 87 T CB -0.161 68.746 68.868 0.065 0.000 1.245 87 T HN 0.661 nan 8.240 nan 0.000 0.875 88 A N 2.637 125.475 122.820 0.030 0.000 2.605 88 A HA 0.751 5.073 4.320 0.004 0.000 0.294 88 A C -3.069 174.495 177.584 -0.033 0.000 1.062 88 A CA -1.847 50.189 52.037 -0.002 0.000 0.682 88 A CB 0.599 19.605 19.000 0.009 0.000 1.278 88 A HN 0.338 nan 8.150 nan 0.000 0.410 89 P HA 0.024 nan 4.420 nan 0.000 0.257 89 P C 1.189 178.396 177.300 -0.154 0.000 1.162 89 P CA 0.357 63.387 63.100 -0.118 0.000 0.762 89 P CB -0.023 31.612 31.700 -0.108 0.000 0.753 90 I N 1.813 122.226 120.570 -0.261 0.000 2.399 90 I HA -0.248 3.925 4.170 0.004 0.000 0.254 90 I C 1.437 177.243 176.117 -0.517 0.000 1.146 90 I CA 1.591 62.597 61.300 -0.491 0.000 1.412 90 I CB -0.829 36.569 38.000 -1.003 0.000 1.076 90 I HN 0.273 nan 8.210 nan 0.000 0.432 91 E N 1.179 121.152 120.200 -0.380 0.000 2.107 91 E HA -0.181 4.171 4.350 0.004 0.000 0.191 91 E C 2.033 178.469 176.600 -0.273 0.000 0.982 91 E CA 0.959 57.152 56.400 -0.345 0.000 0.809 91 E CB -0.142 29.398 29.700 -0.267 0.000 0.756 91 E HN 0.512 nan 8.360 nan 0.000 0.459 92 K N 1.150 121.443 120.400 -0.178 0.000 2.057 92 K HA -0.141 4.181 4.320 0.004 0.000 0.207 92 K C 2.235 178.782 176.600 -0.088 0.000 1.049 92 K CA 1.215 57.435 56.287 -0.111 0.000 0.931 92 K CB 0.049 32.509 32.500 -0.067 0.000 0.714 92 K HN 0.086 nan 8.250 nan 0.000 0.440 93 Q N -0.236 119.532 119.800 -0.053 0.000 2.020 93 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 93 Q C 2.282 178.274 176.000 -0.013 0.000 0.982 93 Q CA 1.361 57.187 55.803 0.038 0.000 0.838 93 Q CB -0.218 28.656 28.738 0.227 0.000 0.899 93 Q HN 0.253 nan 8.270 nan 0.000 0.423 94 R N 1.053 121.497 120.500 -0.093 0.000 2.096 94 R HA -0.165 4.177 4.340 0.004 0.000 0.235 94 R C 1.908 177.857 176.300 -0.585 0.000 1.127 94 R CA 1.337 57.235 56.100 -0.336 0.000 0.968 94 R CB -0.030 29.962 30.300 -0.514 0.000 0.861 94 R HN 0.304 nan 8.270 nan 0.000 0.440 95 E N -0.417 119.498 120.200 -0.475 0.000 2.152 95 E HA -0.127 4.225 4.350 0.004 0.000 0.192 95 E C 1.732 178.365 176.600 0.056 0.000 0.983 95 E CA 0.862 57.112 56.400 -0.249 0.000 0.818 95 E CB 0.046 29.647 29.700 -0.165 0.000 0.758 95 E HN 0.458 nan 8.360 nan 0.000 0.467 96 A N 0.991 123.823 122.820 0.021 0.000 1.898 96 A HA -0.149 4.173 4.320 0.004 0.000 0.216 96 A C 2.080 179.749 177.584 0.141 0.000 1.181 96 A CA 1.022 53.107 52.037 0.081 0.000 0.620 96 A CB -0.487 18.542 19.000 0.048 0.000 0.819 96 A HN 0.216 nan 8.150 nan 0.000 0.442 97 I N -2.490 118.160 120.570 0.133 0.000 2.252 97 I HA -0.249 3.923 4.170 0.004 0.000 0.245 97 I C 2.386 178.775 176.117 0.454 0.000 1.102 97 I CA 0.821 62.257 61.300 0.226 0.000 1.385 97 I CB -0.410 37.672 38.000 0.138 0.000 1.064 97 I HN 0.434 nan 8.210 nan 0.000 0.414 98 W N 1.896 123.287 121.300 0.153 0.000 2.302 98 W HA -0.248 4.414 4.660 0.004 0.000 0.320 98 W C 2.620 179.249 176.519 0.185 0.000 1.241 98 W CA 1.284 58.763 57.345 0.223 0.000 1.264 98 W CB -1.199 28.326 29.460 0.108 0.000 1.154 98 W HN 0.179 nan 8.180 nan 0.000 0.483 99 N N -0.181 118.744 118.700 0.375 0.000 2.244 99 N HA -0.140 4.602 4.740 0.004 0.000 0.183 99 N C 1.713 177.319 175.510 0.160 0.000 1.016 99 N CA 1.300 54.482 53.050 0.221 0.000 0.866 99 N CB -0.500 38.095 38.487 0.181 0.000 0.980 99 N HN 0.268 nan 8.380 nan 0.000 0.430 100 K N 0.907 121.406 120.400 0.166 0.000 2.002 100 K HA -0.032 4.290 4.320 0.004 0.000 0.209 100 K C 1.906 178.528 176.600 0.037 0.000 1.048 100 K CA 0.876 57.224 56.287 0.101 0.000 0.930 100 K CB 0.057 32.620 32.500 0.105 0.000 0.714 100 K HN -0.121 nan 8.250 nan 0.000 0.438 101 V N 1.579 121.553 119.914 0.099 0.000 2.548 101 V HA -0.180 3.943 4.120 0.004 0.000 0.249 101 V C 2.055 178.111 176.094 -0.063 0.000 1.055 101 V CA 1.404 63.687 62.300 -0.029 0.000 1.065 101 V CB -0.321 31.492 31.823 -0.018 0.000 0.681 101 V HN 0.334 nan 8.190 nan 0.000 0.462 102 K N 0.438 120.854 120.400 0.027 0.000 2.059 102 K HA -0.266 4.056 4.320 0.004 0.000 0.212 102 K C 2.211 178.827 176.600 0.026 0.000 1.050 102 K CA 2.243 58.540 56.287 0.017 0.000 0.927 102 K CB -0.466 32.063 32.500 0.049 0.000 0.714 102 K HN 0.720 nan 8.250 nan 0.000 0.447 103 T N -1.423 113.146 114.554 0.025 0.000 2.985 103 T HA -0.005 4.347 4.350 0.004 0.000 0.266 103 T C 1.882 176.584 174.700 0.003 0.000 1.076 103 T CA 0.593 62.724 62.100 0.052 0.000 1.135 103 T CB -0.023 68.908 68.868 0.106 0.000 0.890 103 T HN 0.076 nan 8.240 nan 0.000 0.480 104 M N 0.590 120.079 119.600 -0.185 0.000 2.156 104 M HA 0.170 4.652 4.480 0.004 0.000 0.264 104 M C 2.274 178.473 176.300 -0.168 0.000 1.067 104 M CA 1.422 56.495 55.300 -0.379 0.000 1.131 104 M CB -0.531 31.702 32.600 -0.613 0.000 1.368 104 M HN 0.238 nan 8.290 nan 0.000 0.416 105 I N 0.031 120.524 120.570 -0.127 0.000 2.394 105 I HA -0.270 3.902 4.170 0.004 0.000 0.251 105 I C 2.563 178.629 176.117 -0.085 0.000 1.136 105 I CA 1.129 62.382 61.300 -0.078 0.000 1.425 105 I CB -0.467 37.513 38.000 -0.033 0.000 1.079 105 I HN 0.326 nan 8.210 nan 0.000 0.425 106 K N 1.363 121.730 120.400 -0.055 0.000 2.057 106 K HA -0.145 4.178 4.320 0.004 0.000 0.206 106 K C 2.250 178.735 176.600 -0.192 0.000 1.050 106 K CA 1.387 57.556 56.287 -0.196 0.000 0.935 106 K CB -0.042 32.453 32.500 -0.008 0.000 0.715 106 K HN 0.281 nan 8.250 nan 0.000 0.439 107 A N 1.009 123.812 122.820 -0.029 0.000 1.930 107 A HA -0.073 4.249 4.320 0.004 0.000 0.217 107 A C 2.263 179.826 177.584 -0.035 0.000 1.175 107 A CA 1.724 53.778 52.037 0.028 0.000 0.627 107 A CB -0.609 18.538 19.000 0.245 0.000 0.815 107 A HN 0.438 nan 8.150 nan 0.000 0.443 108 A N -0.143 122.642 122.820 -0.058 0.000 1.972 108 A HA 0.178 4.500 4.320 0.004 0.000 0.219 108 A C 2.450 179.942 177.584 -0.153 0.000 1.169 108 A CA 1.938 53.924 52.037 -0.084 0.000 0.635 108 A CB -0.858 18.092 19.000 -0.084 0.000 0.810 108 A HN 0.983 nan 8.150 nan 0.000 0.446 109 A N -0.149 122.509 122.820 -0.269 0.000 1.898 109 A HA -0.149 4.173 4.320 0.004 0.000 0.216 109 A C 1.926 179.350 177.584 -0.265 0.000 1.181 109 A CA 1.533 53.342 52.037 -0.381 0.000 0.620 109 A CB -0.454 17.976 19.000 -0.951 0.000 0.819 109 A HN 0.611 nan 8.150 nan 0.000 0.442 110 E N -0.354 119.710 120.200 -0.227 0.000 2.208 110 E HA 0.013 4.365 4.350 0.004 0.000 0.193 110 E C 1.911 178.451 176.600 -0.098 0.000 0.988 110 E CA 0.623 56.938 56.400 -0.142 0.000 0.828 110 E CB -0.184 29.447 29.700 -0.114 0.000 0.763 110 E HN 0.588 nan 8.360 nan 0.000 0.478 111 A N 0.690 123.455 122.820 -0.091 0.000 2.239 111 A HA 0.162 4.485 4.320 0.004 0.000 0.209 111 A C 1.585 179.124 177.584 -0.076 0.000 1.171 111 A CA 0.818 52.813 52.037 -0.070 0.000 0.768 111 A CB -0.486 18.483 19.000 -0.051 0.000 0.790 111 A HN 0.302 nan 8.150 nan 0.000 0.478 112 G N -1.544 107.199 108.800 -0.095 0.000 2.182 112 G HA2 -0.252 3.711 3.960 0.004 0.000 0.248 112 G HA3 -0.252 3.711 3.960 0.004 0.000 0.248 112 G C 0.220 175.051 174.900 -0.115 0.000 1.042 112 G CA -0.005 45.039 45.100 -0.094 0.000 0.775 112 G HN 0.561 nan 8.290 nan 0.000 0.501 113 C N -0.620 118.603 119.300 -0.129 0.000 2.656 113 C HA 0.410 4.873 4.460 0.004 0.000 0.391 113 C C 1.791 176.635 174.990 -0.243 0.000 1.300 113 C CA 0.559 59.486 59.018 -0.152 0.000 2.302 113 C CB 0.619 28.286 27.740 -0.121 0.000 2.655 113 C HN 0.705 nan 8.230 nan 0.000 0.656 114 N N 0.055 118.541 118.700 -0.356 0.000 2.397 114 N HA 0.316 5.059 4.740 0.004 0.000 0.190 114 N C -0.715 174.466 175.510 -0.547 0.000 1.099 114 N CA 0.234 52.846 53.050 -0.730 0.000 0.876 114 N CB 0.224 37.933 38.487 -1.296 0.000 1.143 114 N HN 0.530 nan 8.380 nan 0.000 0.468 115 I N 0.866 121.273 120.570 -0.271 0.000 2.499 115 I HA 0.369 4.541 4.170 0.004 0.000 0.288 115 I C -1.195 174.857 176.117 -0.108 0.000 1.048 115 I CA -0.863 60.356 61.300 -0.136 0.000 1.062 115 I CB 2.648 40.651 38.000 0.006 0.000 1.238 115 I HN -0.276 nan 8.210 nan 0.000 0.426 116 V N 5.235 125.054 119.914 -0.159 0.000 2.628 116 V HA 0.560 4.682 4.120 0.004 0.000 0.306 116 V C -0.938 175.001 176.094 -0.259 0.000 1.045 116 V CA -0.430 61.773 62.300 -0.162 0.000 0.905 116 V CB 2.173 33.909 31.823 -0.146 0.000 0.997 116 V HN 0.908 nan 8.190 nan 0.000 0.436 117 C N 4.082 123.240 119.300 -0.235 0.000 2.783 117 C HA 0.837 5.299 4.460 0.004 0.000 0.312 117 C C 0.305 175.167 174.990 -0.213 0.000 1.182 117 C CA 0.053 58.892 59.018 -0.299 0.000 1.432 117 C CB 1.461 28.930 27.740 -0.453 0.000 1.933 117 C HN 1.086 nan 8.230 nan 0.000 0.473 118 T N 2.346 116.756 114.554 -0.240 0.000 2.923 118 T HA 0.632 4.984 4.350 0.004 0.000 0.281 118 T C -0.013 174.657 174.700 -0.051 0.000 0.995 118 T CA -0.431 61.518 62.100 -0.251 0.000 0.985 118 T CB 1.116 69.648 68.868 -0.560 0.000 1.114 118 T HN 0.915 nan 8.240 nan 0.000 0.548 119 Q N 0.066 119.880 119.800 0.024 0.000 2.370 119 Q HA 0.395 4.737 4.340 0.004 0.000 0.186 119 Q C -0.058 176.036 176.000 0.158 0.000 1.093 119 Q CA -0.969 54.886 55.803 0.087 0.000 1.142 119 Q CB 0.439 29.213 28.738 0.060 0.000 1.175 119 Q HN 0.779 nan 8.270 nan 0.000 0.625 120 E N -0.473 119.810 120.200 0.137 0.000 2.289 120 E HA 0.311 4.664 4.350 0.004 0.000 0.278 120 E C -0.582 176.174 176.600 0.260 0.000 1.032 120 E CA 0.336 56.847 56.400 0.185 0.000 0.854 120 E CB 0.483 30.284 29.700 0.167 0.000 1.046 120 E HN 0.747 nan 8.360 nan 0.000 0.409 121 A N 5.400 128.389 122.820 0.281 0.000 2.745 121 A HA -0.147 4.175 4.320 0.004 0.000 0.296 121 A C 0.812 178.497 177.584 0.168 0.000 1.500 121 A CA 1.134 53.320 52.037 0.249 0.000 0.766 121 A CB -2.298 16.956 19.000 0.422 0.000 1.030 121 A HN 0.901 nan 8.150 nan 0.000 0.489 122 W N -1.120 120.239 121.300 0.098 0.000 2.538 122 W HA -0.005 4.657 4.660 0.004 0.000 0.254 122 W C 0.862 177.437 176.519 0.093 0.000 1.249 122 W CA 1.136 58.525 57.345 0.072 0.000 1.253 122 W CB -1.039 28.471 29.460 0.083 0.000 1.130 122 W HN 0.518 nan 8.180 nan 0.000 0.618 123 T N 1.583 115.782 114.554 -0.591 0.000 3.081 123 T HA 0.129 4.481 4.350 0.004 0.000 0.250 123 T C 0.558 175.064 174.700 -0.323 0.000 1.100 123 T CA 0.543 62.229 62.100 -0.691 0.000 1.038 123 T CB -0.248 68.260 68.868 -0.600 0.000 0.962 123 T HN 0.293 nan 8.240 nan 0.000 0.516 124 M N -0.123 119.271 119.600 -0.342 0.000 2.520 124 M HA 0.618 5.100 4.480 0.004 0.000 0.283 124 M C -3.255 172.788 176.300 -0.428 0.000 1.237 124 M CA -2.206 52.707 55.300 -0.645 0.000 0.885 124 M CB 1.845 33.738 32.600 -1.179 0.000 1.727 124 M HN -0.381 nan 8.290 nan 0.000 0.468 125 P HA 0.098 nan 4.420 nan 0.000 0.268 125 P C -0.989 176.166 177.300 -0.242 0.000 1.204 125 P CA 0.191 63.133 63.100 -0.264 0.000 0.768 125 P CB 0.048 31.556 31.700 -0.319 0.000 0.842 126 F N 3.071 122.943 119.950 -0.130 0.000 2.685 126 F HA 0.203 4.732 4.527 0.003 0.000 0.349 126 F C 1.247 176.865 175.800 -0.303 0.000 1.294 126 F CA -0.066 57.891 58.000 -0.072 0.000 1.201 126 F CB -0.651 38.530 39.000 0.302 0.000 1.615 126 F HN 0.355 nan 8.300 nan 0.000 0.674 127 A N 3.249 125.412 122.820 -1.095 0.000 2.278 127 A HA 0.057 4.379 4.320 0.004 0.000 0.212 127 A C 1.488 178.156 177.584 -1.526 0.000 1.213 127 A CA 0.028 51.214 52.037 -1.419 0.000 0.840 127 A CB -1.030 16.852 19.000 -1.864 0.000 0.866 127 A HN 0.586 nan 8.150 nan 0.000 0.489 128 F N -0.136 119.119 119.950 -1.157 0.000 2.451 128 F HA -0.158 4.371 4.527 0.003 0.000 0.299 128 F C 2.548 177.875 175.800 -0.787 0.000 1.101 128 F CA 0.873 58.226 58.000 -1.077 0.000 1.436 128 F CB -1.147 37.163 39.000 -1.150 0.000 1.074 128 F HN 0.539 nan 8.300 nan 0.000 0.553 129 C N -0.962 117.753 119.300 -0.975 0.000 2.432 129 C HA -0.095 4.367 4.460 0.004 0.000 0.280 129 C C 2.624 176.964 174.990 -1.083 0.000 1.353 129 C CA 0.953 59.287 59.018 -1.139 0.000 1.766 129 C CB -1.763 24.796 27.740 -1.969 0.000 1.924 129 C HN 0.514 nan 8.230 nan 0.000 0.509 130 T N -2.307 111.578 114.554 -1.115 0.000 2.985 130 T HA 0.069 4.421 4.350 0.004 0.000 0.266 130 T C 1.241 175.774 174.700 -0.279 0.000 1.076 130 T CA 0.807 62.480 62.100 -0.711 0.000 1.135 130 T CB -0.509 68.003 68.868 -0.595 0.000 0.890 130 T HN 0.635 nan 8.240 nan 0.000 0.480 131 R N 1.016 121.414 120.500 -0.170 0.000 3.770 131 R HA -0.125 4.217 4.340 0.004 0.000 0.305 131 R C -0.966 175.313 176.300 -0.034 0.000 1.184 131 R CA 0.662 56.748 56.100 -0.024 0.000 0.823 131 R CB -1.877 28.376 30.300 -0.079 0.000 1.285 131 R HN 0.639 nan 8.270 nan 0.000 0.499 132 E N 0.111 120.358 120.200 0.079 0.000 2.249 132 E HA 0.150 4.502 4.350 0.004 0.000 0.280 132 E C 0.426 177.123 176.600 0.162 0.000 1.016 132 E CA -0.735 55.756 56.400 0.150 0.000 0.830 132 E CB 0.950 30.834 29.700 0.306 0.000 1.081 132 E HN -0.058 nan 8.360 nan 0.000 0.395 133 K N 1.528 121.848 120.400 -0.135 0.000 2.356 133 K HA 0.168 4.490 4.320 0.004 0.000 0.195 133 K C -0.279 175.908 176.600 -0.688 0.000 1.037 133 K CA 0.438 56.431 56.287 -0.490 0.000 1.014 133 K CB 0.297 32.265 32.500 -0.887 0.000 0.815 133 K HN 0.364 nan 8.250 nan 0.000 0.507 134 F N 1.514 121.447 119.950 -0.027 0.000 2.518 134 F HA 0.282 4.811 4.527 0.003 0.000 0.323 134 F C -1.709 173.811 175.800 -0.468 0.000 1.129 134 F CA -2.027 55.864 58.000 -0.182 0.000 0.920 134 F CB 2.024 40.947 39.000 -0.129 0.000 1.160 134 F HN -0.189 nan 8.300 nan 0.000 0.440 135 P HA 0.108 nan 4.420 nan 0.000 0.259 135 P C 0.450 177.594 177.300 -0.260 0.000 1.530 135 P CA -0.004 62.897 63.100 -0.331 0.000 1.022 135 P CB -0.194 31.285 31.700 -0.368 0.000 1.514 136 W N -0.897 120.460 121.300 0.096 0.000 2.425 136 W HA -0.060 4.602 4.660 0.003 0.000 0.277 136 W C 1.931 178.543 176.519 0.155 0.000 1.231 136 W CA 0.025 57.460 57.345 0.151 0.000 1.248 136 W CB -1.193 28.251 29.460 -0.026 0.000 1.117 136 W HN 0.027 nan 8.180 nan 0.000 0.568 137 C N 0.370 119.792 119.300 0.204 0.000 2.456 137 C HA -0.081 4.381 4.460 0.004 0.000 0.279 137 C C 2.129 177.197 174.990 0.130 0.000 1.427 137 C CA 0.694 59.801 59.018 0.147 0.000 1.778 137 C CB -1.037 26.688 27.740 -0.025 0.000 1.842 137 C HN 0.340 nan 8.230 nan 0.000 0.531 138 E N -0.105 120.142 120.200 0.079 0.000 2.418 138 E HA -0.093 4.259 4.350 0.004 0.000 0.197 138 E C 1.377 177.949 176.600 -0.048 0.000 1.026 138 E CA 0.757 57.150 56.400 -0.012 0.000 0.862 138 E CB -0.169 29.471 29.700 -0.099 0.000 0.799 138 E HN 0.709 nan 8.360 nan 0.000 0.518 139 F N 1.599 121.563 119.950 0.023 0.000 2.407 139 F HA -0.010 4.519 4.527 0.004 0.000 0.299 139 F C 1.399 177.213 175.800 0.024 0.000 1.097 139 F CA 0.127 58.131 58.000 0.006 0.000 1.422 139 F CB 0.090 39.102 39.000 0.019 0.000 1.067 139 F HN -0.149 nan 8.300 nan 0.000 0.539 140 A N 1.497 124.453 122.820 0.226 0.000 2.454 140 A HA 0.305 4.627 4.320 0.004 0.000 0.260 140 A C 0.249 177.911 177.584 0.130 0.000 1.106 140 A CA -0.317 51.827 52.037 0.179 0.000 0.780 140 A CB -0.247 18.859 19.000 0.177 0.000 1.044 140 A HN 0.476 nan 8.150 nan 0.000 0.498 141 E N 2.364 122.643 120.200 0.132 0.000 2.404 141 E HA 0.488 4.840 4.350 0.004 0.000 0.264 141 E C -0.976 175.695 176.600 0.118 0.000 0.946 141 E CA -0.988 55.480 56.400 0.114 0.000 0.806 141 E CB 0.845 30.620 29.700 0.125 0.000 1.334 141 E HN 0.637 nan 8.360 nan 0.000 0.429 142 E N -0.360 119.900 120.200 0.101 0.000 2.366 142 E HA 0.209 4.562 4.350 0.004 0.000 0.266 142 E C 0.472 177.127 176.600 0.093 0.000 1.051 142 E CA 0.151 56.602 56.400 0.085 0.000 0.884 142 E CB 1.325 31.055 29.700 0.051 0.000 1.006 142 E HN 0.629 nan 8.360 nan 0.000 0.417 143 A N 2.862 125.729 122.820 0.078 0.000 1.873 143 A HA -0.196 4.126 4.320 0.004 0.000 0.215 143 A C 1.926 179.558 177.584 0.079 0.000 1.186 143 A CA 1.412 53.520 52.037 0.119 0.000 0.616 143 A CB -0.137 18.948 19.000 0.141 0.000 0.823 143 A HN 0.745 nan 8.150 nan 0.000 0.442 144 E N -0.769 119.331 120.200 -0.167 0.000 2.127 144 E HA -0.040 4.312 4.350 0.004 0.000 0.191 144 E C 0.701 177.208 176.600 -0.155 0.000 0.964 144 E CA 0.616 56.749 56.400 -0.445 0.000 0.832 144 E CB 0.096 29.318 29.700 -0.797 0.000 0.790 144 E HN 0.586 nan 8.360 nan 0.000 0.465 145 N N 0.179 118.834 118.700 -0.075 0.000 2.205 145 N HA 0.069 4.812 4.740 0.004 0.000 0.201 145 N C 0.388 175.921 175.510 0.039 0.000 1.128 145 N CA 0.112 53.151 53.050 -0.019 0.000 0.867 145 N CB 1.030 39.501 38.487 -0.026 0.000 0.996 145 N HN -0.038 nan 8.380 nan 0.000 0.503 146 G N 2.592 111.436 108.800 0.074 0.000 2.491 146 G HA2 0.094 4.056 3.960 0.004 0.000 0.238 146 G HA3 0.094 4.056 3.960 0.004 0.000 0.238 146 G C -1.036 173.962 174.900 0.163 0.000 1.277 146 G CA -0.676 44.498 45.100 0.124 0.000 0.851 146 G HN -0.026 nan 8.290 nan 0.000 0.573 147 P HA -0.147 nan 4.420 nan 0.000 0.216 147 P C 1.779 179.285 177.300 0.344 0.000 1.153 147 P CA 1.655 64.936 63.100 0.302 0.000 0.858 147 P CB 0.036 31.977 31.700 0.401 0.000 0.789 148 T N -0.448 114.394 114.554 0.479 0.000 2.746 148 T HA -0.091 4.261 4.350 0.004 0.000 0.267 148 T C 1.929 176.690 174.700 0.102 0.000 1.039 148 T CA 2.097 64.430 62.100 0.387 0.000 1.142 148 T CB -1.116 68.116 68.868 0.607 0.000 0.866 148 T HN 0.210 nan 8.240 nan 0.000 0.444 149 T N 2.352 117.021 114.554 0.191 0.000 2.708 149 T HA -0.069 4.283 4.350 0.004 0.000 0.266 149 T C 2.097 176.799 174.700 0.003 0.000 1.037 149 T CA 0.837 63.000 62.100 0.104 0.000 1.146 149 T CB -0.117 68.905 68.868 0.256 0.000 0.865 149 T HN 0.302 nan 8.240 nan 0.000 0.435 150 K N 1.319 121.731 120.400 0.020 0.000 2.020 150 K HA -0.154 4.168 4.320 0.004 0.000 0.212 150 K C 2.408 178.950 176.600 -0.097 0.000 1.050 150 K CA 1.677 57.952 56.287 -0.020 0.000 0.929 150 K CB -0.645 31.861 32.500 0.010 0.000 0.714 150 K HN 0.475 nan 8.250 nan 0.000 0.443 151 M N 0.407 119.901 119.600 -0.176 0.000 2.086 151 M HA -0.083 4.399 4.480 0.004 0.000 0.261 151 M C 1.935 178.055 176.300 -0.300 0.000 1.067 151 M CA 1.680 56.795 55.300 -0.309 0.000 1.116 151 M CB -0.853 31.369 32.600 -0.631 0.000 1.348 151 M HN -0.060 nan 8.290 nan 0.000 0.407 152 L N 1.139 122.178 121.223 -0.307 0.000 2.079 152 L HA 0.014 4.356 4.340 0.004 0.000 0.210 152 L C 2.789 179.527 176.870 -0.220 0.000 1.081 152 L CA 2.013 56.681 54.840 -0.286 0.000 0.752 152 L CB -1.593 40.247 42.059 -0.366 0.000 0.896 152 L HN 0.569 nan 8.230 nan 0.000 0.433 153 A N -1.115 121.607 122.820 -0.163 0.000 1.978 153 A HA -0.233 4.089 4.320 0.004 0.000 0.220 153 A C 2.206 179.716 177.584 -0.124 0.000 1.170 153 A CA 1.791 53.763 52.037 -0.109 0.000 0.636 153 A CB -0.414 18.556 19.000 -0.051 0.000 0.810 153 A HN 0.561 nan 8.150 nan 0.000 0.448 154 E N -0.203 119.904 120.200 -0.154 0.000 2.072 154 E HA -0.063 4.290 4.350 0.004 0.000 0.190 154 E C 1.895 178.344 176.600 -0.252 0.000 0.982 154 E CA 0.883 57.182 56.400 -0.169 0.000 0.803 154 E CB -0.271 29.336 29.700 -0.154 0.000 0.755 154 E HN 0.629 nan 8.360 nan 0.000 0.453 155 L N 0.779 121.814 121.223 -0.312 0.000 2.127 155 L HA -0.194 4.149 4.340 0.004 0.000 0.211 155 L C 2.568 179.204 176.870 -0.390 0.000 1.089 155 L CA 0.907 55.450 54.840 -0.495 0.000 0.757 155 L CB -0.576 41.263 42.059 -0.367 0.000 0.899 155 L HN 0.152 nan 8.230 nan 0.000 0.434 156 A N 0.029 122.724 122.820 -0.208 0.000 1.873 156 A HA -0.215 4.108 4.320 0.004 0.000 0.215 156 A C 2.451 179.991 177.584 -0.075 0.000 1.186 156 A CA 1.640 53.613 52.037 -0.106 0.000 0.616 156 A CB -0.372 18.574 19.000 -0.089 0.000 0.823 156 A HN 0.265 nan 8.150 nan 0.000 0.442 157 K N -0.386 119.956 120.400 -0.097 0.000 2.026 157 K HA -0.092 4.230 4.320 0.004 0.000 0.208 157 K C 2.211 178.769 176.600 -0.071 0.000 1.048 157 K CA 1.201 57.450 56.287 -0.064 0.000 0.929 157 K CB -0.293 32.167 32.500 -0.067 0.000 0.713 157 K HN 0.376 nan 8.250 nan 0.000 0.439 158 A N 0.135 122.856 122.820 -0.166 0.000 1.898 158 A HA -0.133 4.189 4.320 0.004 0.000 0.216 158 A C 1.638 179.201 177.584 -0.035 0.000 1.181 158 A CA 1.134 53.063 52.037 -0.180 0.000 0.620 158 A CB -0.642 18.136 19.000 -0.371 0.000 0.819 158 A HN 0.485 nan 8.150 nan 0.000 0.442 159 Y N -1.493 118.788 120.300 -0.032 0.000 2.466 159 Y HA 0.100 4.652 4.550 0.004 0.000 0.272 159 Y C 0.853 176.740 175.900 -0.022 0.000 1.169 159 Y CA -0.047 58.032 58.100 -0.034 0.000 1.285 159 Y CB 0.015 38.441 38.460 -0.056 0.000 1.078 159 Y HN 0.441 nan 8.280 nan 0.000 0.523 160 N N 1.968 120.742 118.700 0.123 0.000 2.686 160 N HA -0.223 4.519 4.740 0.004 0.000 0.261 160 N C -1.113 174.474 175.510 0.129 0.000 1.001 160 N CA 0.986 54.107 53.050 0.118 0.000 0.764 160 N CB -1.078 37.483 38.487 0.124 0.000 0.898 160 N HN 0.569 nan 8.380 nan 0.000 0.544 161 M N -2.638 117.017 119.600 0.092 0.000 2.433 161 M HA 0.488 4.970 4.480 0.004 0.000 0.290 161 M C -0.441 175.878 176.300 0.032 0.000 1.173 161 M CA -1.205 54.109 55.300 0.023 0.000 0.905 161 M CB 1.727 34.289 32.600 -0.062 0.000 1.692 161 M HN -0.224 nan 8.290 nan 0.000 0.462 162 V N 3.491 123.435 119.914 0.049 0.000 2.521 162 V HA 0.258 4.381 4.120 0.004 0.000 0.286 162 V C -0.130 175.907 176.094 -0.096 0.000 1.034 162 V CA 0.270 62.577 62.300 0.011 0.000 1.045 162 V CB 0.293 32.170 31.823 0.090 0.000 0.974 162 V HN 0.671 nan 8.190 nan 0.000 0.480 163 I N 6.755 127.248 120.570 -0.128 0.000 2.389 163 I HA 0.485 4.658 4.170 0.004 0.000 0.288 163 I C -0.408 175.595 176.117 -0.191 0.000 0.999 163 I CA -0.302 60.891 61.300 -0.179 0.000 1.129 163 I CB 1.592 39.482 38.000 -0.183 0.000 1.288 163 I HN 0.429 nan 8.210 nan 0.000 0.444 164 I N 6.279 126.699 120.570 -0.251 0.000 2.404 164 I HA 0.449 4.621 4.170 0.004 0.000 0.293 164 I C -0.346 175.715 176.117 -0.093 0.000 0.992 164 I CA -0.483 60.687 61.300 -0.217 0.000 1.149 164 I CB 1.266 39.015 38.000 -0.418 0.000 1.315 164 I HN 0.677 nan 8.210 nan 0.000 0.446 165 H N 2.222 121.208 119.070 -0.141 0.000 2.980 165 H HA 0.721 5.280 4.556 0.004 0.000 0.367 165 H C -1.342 174.063 175.328 0.128 0.000 1.206 165 H CA -1.017 55.012 56.048 -0.031 0.000 1.126 165 H CB 1.843 31.633 29.762 0.047 0.000 1.838 165 H HN 0.442 nan 8.280 nan 0.000 0.552 166 S N 1.875 117.652 115.700 0.128 0.000 2.498 166 S HA 0.620 5.092 4.470 0.004 0.000 0.317 166 S C -0.985 173.696 174.600 0.134 0.000 1.090 166 S CA -0.569 57.668 58.200 0.061 0.000 1.089 166 S CB -0.153 63.116 63.200 0.116 0.000 0.997 166 S HN 0.628 nan 8.310 nan 0.000 0.470 167 I N 1.905 122.470 120.570 -0.008 0.000 3.174 167 I HA 0.579 4.751 4.170 0.004 0.000 0.313 167 I C -0.958 175.190 176.117 0.051 0.000 1.155 167 I CA -1.222 60.097 61.300 0.032 0.000 0.977 167 I CB 1.029 39.050 38.000 0.035 0.000 1.248 167 I HN 0.511 nan 8.210 nan 0.000 0.453 168 L N 2.225 123.509 121.223 0.102 0.000 2.410 168 L HA 0.332 4.674 4.340 0.004 0.000 0.273 168 L C 0.251 177.201 176.870 0.135 0.000 1.144 168 L CA 0.171 55.092 54.840 0.135 0.000 0.863 168 L CB 0.548 42.738 42.059 0.218 0.000 1.140 168 L HN 0.752 nan 8.230 nan 0.000 0.463 169 E N 5.113 125.399 120.200 0.142 0.000 2.166 169 E HA 0.272 4.624 4.350 0.004 0.000 0.275 169 E C -0.810 175.928 176.600 0.230 0.000 0.941 169 E CA -0.900 55.605 56.400 0.174 0.000 0.784 169 E CB 1.424 31.221 29.700 0.163 0.000 1.115 169 E HN 0.433 nan 8.360 nan 0.000 0.399 170 R N 3.399 124.015 120.500 0.192 0.000 2.229 170 R HA 0.120 4.463 4.340 0.004 0.000 0.328 170 R C -0.919 175.506 176.300 0.208 0.000 1.009 170 R CA -0.523 55.694 56.100 0.195 0.000 0.864 170 R CB 0.769 31.151 30.300 0.137 0.000 1.085 170 R HN 0.399 nan 8.270 nan 0.000 0.453 171 D N 4.927 125.498 120.400 0.285 0.000 2.313 171 D HA 0.051 4.694 4.640 0.004 0.000 0.239 171 D C 0.612 177.043 176.300 0.219 0.000 1.142 171 D CA -0.346 53.808 54.000 0.257 0.000 0.847 171 D CB 1.263 42.264 40.800 0.335 0.000 1.082 171 D HN 0.459 nan 8.370 nan 0.000 0.480 172 M N 3.057 122.750 119.600 0.154 0.000 2.098 172 M HA -0.064 4.419 4.480 0.004 0.000 0.262 172 M C 1.639 177.997 176.300 0.098 0.000 1.072 172 M CA 1.513 56.878 55.300 0.108 0.000 1.133 172 M CB -0.454 32.188 32.600 0.070 0.000 1.344 172 M HN 0.367 nan 8.290 nan 0.000 0.414 173 E N -0.883 119.371 120.200 0.089 0.000 2.110 173 E HA -0.145 4.207 4.350 0.004 0.000 0.193 173 E C 0.506 177.052 176.600 -0.090 0.000 0.988 173 E CA 1.270 57.658 56.400 -0.020 0.000 0.804 173 E CB -0.440 29.216 29.700 -0.074 0.000 0.745 173 E HN 0.563 nan 8.360 nan 0.000 0.458 174 H N -0.697 118.425 119.070 0.087 0.000 2.588 174 H HA 0.404 4.962 4.556 0.004 0.000 0.223 174 H C 0.633 176.041 175.328 0.133 0.000 1.804 174 H CA 0.230 56.347 56.048 0.115 0.000 1.269 174 H CB 0.060 29.915 29.762 0.155 0.000 1.670 174 H HN 0.238 nan 8.280 nan 0.000 0.539 175 G N 1.684 110.574 108.800 0.150 0.000 2.249 175 G HA2 -0.394 3.568 3.960 0.004 0.000 0.273 175 G HA3 -0.394 3.568 3.960 0.004 0.000 0.273 175 G C 0.323 175.292 174.900 0.115 0.000 1.036 175 G CA 0.456 45.625 45.100 0.115 0.000 0.824 175 G HN 0.763 nan 8.290 nan 0.000 0.504 176 E N -1.415 118.863 120.200 0.131 0.000 2.539 176 E HA -0.260 4.092 4.350 0.004 0.000 0.253 176 E C 0.946 177.614 176.600 0.113 0.000 1.145 176 E CA 0.891 57.361 56.400 0.116 0.000 0.738 176 E CB -2.126 27.620 29.700 0.077 0.000 1.308 176 E HN 1.331 nan 8.360 nan 0.000 0.409 177 T N -1.521 113.128 114.554 0.159 0.000 2.913 177 T HA 0.554 4.906 4.350 0.004 0.000 0.297 177 T C 0.602 175.315 174.700 0.023 0.000 1.029 177 T CA -0.688 61.445 62.100 0.055 0.000 1.104 177 T CB 1.183 70.083 68.868 0.053 0.000 0.964 177 T HN 0.197 nan 8.240 nan 0.000 0.532 178 I N 1.440 121.917 120.570 -0.157 0.000 2.499 178 I HA 0.593 4.765 4.170 0.004 0.000 0.296 178 I C -0.592 175.285 176.117 -0.399 0.000 0.992 178 I CA -0.871 60.390 61.300 -0.066 0.000 1.297 178 I CB 0.872 38.931 38.000 0.098 0.000 1.410 178 I HN 0.658 nan 8.210 nan 0.000 0.507 179 W N 2.704 124.018 121.300 0.023 0.000 3.062 179 W HA 0.366 5.029 4.660 0.004 0.000 0.336 179 W C -0.449 175.819 176.519 -0.418 0.000 1.224 179 W CA -0.590 56.657 57.345 -0.163 0.000 1.159 179 W CB 0.911 30.298 29.460 -0.122 0.000 1.454 179 W HN 0.260 nan 8.180 nan 0.000 0.569 180 N N 1.177 119.572 118.700 -0.509 0.000 2.485 180 N HA 0.416 5.158 4.740 0.004 0.000 0.243 180 N C -1.283 174.098 175.510 -0.216 0.000 0.987 180 N CA 0.174 52.905 53.050 -0.532 0.000 0.940 180 N CB 0.919 38.853 38.487 -0.922 0.000 1.122 180 N HN 0.354 nan 8.380 nan 0.000 0.509 181 T N 1.438 115.923 114.554 -0.115 0.000 2.841 181 T HA 0.668 5.020 4.350 0.004 0.000 0.283 181 T C -0.373 174.274 174.700 -0.088 0.000 1.000 181 T CA -0.648 61.398 62.100 -0.091 0.000 0.977 181 T CB 1.591 70.438 68.868 -0.036 0.000 0.979 181 T HN 0.503 nan 8.240 nan 0.000 0.446 182 A N 2.546 125.319 122.820 -0.079 0.000 2.301 182 A HA 0.762 5.084 4.320 0.004 0.000 0.312 182 A C -0.377 177.158 177.584 -0.081 0.000 1.182 182 A CA -0.580 51.409 52.037 -0.080 0.000 0.826 182 A CB 0.562 19.545 19.000 -0.029 0.000 1.134 182 A HN 0.686 nan 8.150 nan 0.000 0.501 183 V N 2.975 122.806 119.914 -0.139 0.000 2.495 183 V HA 0.385 4.507 4.120 0.004 0.000 0.298 183 V C -0.303 175.701 176.094 -0.150 0.000 1.031 183 V CA -0.551 61.693 62.300 -0.094 0.000 0.871 183 V CB 1.656 33.540 31.823 0.101 0.000 0.988 183 V HN 0.622 nan 8.190 nan 0.000 0.432 184 V N 6.379 126.029 119.914 -0.439 0.000 2.350 184 V HA 0.473 4.595 4.120 0.004 0.000 0.276 184 V C -0.122 175.721 176.094 -0.419 0.000 1.028 184 V CA -0.277 61.701 62.300 -0.538 0.000 0.860 184 V CB 1.181 32.358 31.823 -1.077 0.000 0.990 184 V HN 0.664 nan 8.190 nan 0.000 0.453 185 I N 3.841 124.274 120.570 -0.228 0.000 2.339 185 I HA 0.331 4.503 4.170 0.004 0.000 0.290 185 I C 0.726 176.772 176.117 -0.120 0.000 0.994 185 I CA 0.039 61.254 61.300 -0.142 0.000 1.191 185 I CB 1.795 39.742 38.000 -0.088 0.000 1.343 185 I HN 0.641 nan 8.210 nan 0.000 0.458 186 S N 4.565 120.211 115.700 -0.090 0.000 2.584 186 S HA 0.035 4.507 4.470 0.004 0.000 0.270 186 S C 1.409 176.011 174.600 0.004 0.000 1.346 186 S CA -0.549 57.629 58.200 -0.037 0.000 1.018 186 S CB 0.494 63.677 63.200 -0.029 0.000 0.899 186 S HN 0.766 nan 8.310 nan 0.000 0.542 187 N N 1.991 120.729 118.700 0.062 0.000 2.550 187 N HA -0.095 4.648 4.740 0.004 0.000 0.186 187 N C 1.386 176.927 175.510 0.052 0.000 1.110 187 N CA 1.013 54.121 53.050 0.098 0.000 0.912 187 N CB -0.636 38.010 38.487 0.264 0.000 0.968 187 N HN 0.566 nan 8.380 nan 0.000 0.448 188 S N -1.253 114.460 115.700 0.022 0.000 2.489 188 S HA 0.265 4.737 4.470 0.004 0.000 0.228 188 S C 1.586 176.186 174.600 -0.001 0.000 0.995 188 S CA 0.622 58.827 58.200 0.009 0.000 0.934 188 S CB -0.295 62.907 63.200 0.003 0.000 0.771 188 S HN 0.536 nan 8.310 nan 0.000 0.522 189 G N 1.204 109.999 108.800 -0.007 0.000 2.232 189 G HA2 -0.211 3.751 3.960 0.004 0.000 0.226 189 G HA3 -0.211 3.751 3.960 0.004 0.000 0.226 189 G C 0.154 175.055 174.900 0.001 0.000 0.996 189 G CA -0.282 44.807 45.100 -0.019 0.000 0.626 189 G HN 0.556 nan 8.290 nan 0.000 0.509 190 R N -0.023 120.487 120.500 0.017 0.000 2.441 190 R HA 0.420 4.763 4.340 0.004 0.000 0.284 190 R C 0.096 176.441 176.300 0.076 0.000 1.070 190 R CA -0.612 55.520 56.100 0.053 0.000 1.047 190 R CB 0.825 31.155 30.300 0.051 0.000 1.016 190 R HN 0.345 nan 8.270 nan 0.000 0.477 191 Y N 2.954 123.244 120.300 -0.018 0.000 2.677 191 Y HA -0.075 4.477 4.550 0.004 0.000 0.335 191 Y C 0.739 176.628 175.900 -0.018 0.000 1.162 191 Y CA 0.261 58.349 58.100 -0.021 0.000 1.483 191 Y CB 0.346 38.807 38.460 0.001 0.000 1.209 191 Y HN 0.607 nan 8.280 nan 0.000 0.528 192 L N 5.464 126.437 121.223 -0.417 0.000 2.095 192 L HA 0.222 4.564 4.340 0.004 0.000 0.204 192 L C 1.321 177.920 176.870 -0.453 0.000 1.080 192 L CA 1.285 55.915 54.840 -0.350 0.000 0.759 192 L CB -0.431 41.397 42.059 -0.385 0.000 0.914 192 L HN 0.970 nan 8.230 nan 0.000 0.439 193 G N -1.097 107.073 108.800 -1.051 0.000 2.324 193 G HA2 0.231 4.193 3.960 0.004 0.000 0.293 193 G HA3 0.231 4.193 3.960 0.004 0.000 0.293 193 G C -1.909 172.695 174.900 -0.493 0.000 1.297 193 G CA -0.561 44.182 45.100 -0.595 0.000 0.853 193 G HN 0.070 nan 8.290 nan 0.000 0.535 194 K N -1.294 119.138 120.400 0.054 0.000 2.444 194 K HA 0.813 5.136 4.320 0.004 0.000 0.252 194 K C -1.403 175.371 176.600 0.290 0.000 0.993 194 K CA -1.163 55.195 56.287 0.118 0.000 0.847 194 K CB 2.573 35.161 32.500 0.148 0.000 1.340 194 K HN 0.817 nan 8.250 nan 0.000 0.446 195 H N 0.177 119.301 119.070 0.091 0.000 2.877 195 H HA 0.410 4.968 4.556 0.004 0.000 0.347 195 H C -1.529 173.800 175.328 0.001 0.000 1.042 195 H CA -0.694 55.396 56.048 0.069 0.000 1.276 195 H CB 1.444 31.292 29.762 0.143 0.000 1.681 195 H HN 0.633 nan 8.280 nan 0.000 0.521 196 R N 3.457 123.678 120.500 -0.465 0.000 2.368 196 R HA 0.233 4.575 4.340 0.004 0.000 0.302 196 R C -0.281 175.701 176.300 -0.529 0.000 1.002 196 R CA -0.983 54.870 56.100 -0.413 0.000 0.929 196 R CB 1.118 31.255 30.300 -0.272 0.000 1.073 196 R HN 0.547 nan 8.270 nan 0.000 0.464 197 K N 2.515 122.727 120.400 -0.312 0.000 2.441 197 K HA -0.186 4.137 4.320 0.004 0.000 0.273 197 K C 0.336 176.895 176.600 -0.068 0.000 1.090 197 K CA 0.225 56.418 56.287 -0.157 0.000 1.158 197 K CB 0.308 32.761 32.500 -0.078 0.000 0.847 197 K HN 0.487 nan 8.250 nan 0.000 0.483 198 N N 2.221 120.907 118.700 -0.023 0.000 2.216 198 N HA -0.072 4.670 4.740 0.004 0.000 0.183 198 N C -0.256 175.138 175.510 -0.193 0.000 1.017 198 N CA 0.992 53.993 53.050 -0.082 0.000 0.861 198 N CB 0.120 38.588 38.487 -0.032 0.000 0.986 198 N HN 0.558 nan 8.380 nan 0.000 0.428 199 H N 0.247 119.352 119.070 0.057 0.000 2.587 199 H HA 0.275 4.833 4.556 0.004 0.000 0.325 199 H C -0.308 175.122 175.328 0.169 0.000 1.012 199 H CA -0.566 55.548 56.048 0.111 0.000 1.213 199 H CB 1.665 31.510 29.762 0.139 0.000 1.431 199 H HN -0.093 nan 8.280 nan 0.000 0.492 200 I N 6.188 126.808 120.570 0.084 0.000 2.339 200 I HA 0.189 4.361 4.170 0.004 0.000 0.290 200 I C -2.173 173.709 176.117 -0.391 0.000 0.994 200 I CA -2.601 58.669 61.300 -0.050 0.000 1.191 200 I CB 1.287 39.296 38.000 0.015 0.000 1.343 200 I HN 0.296 nan 8.210 nan 0.000 0.458 201 P HA 0.332 nan 4.420 nan 0.000 0.278 201 P C -0.104 177.010 177.300 -0.310 0.000 1.238 201 P CA -0.381 62.170 63.100 -0.914 0.000 0.794 201 P CB 1.105 32.454 31.700 -0.585 0.000 0.955 202 R N 0.681 121.070 120.500 -0.185 0.000 2.538 202 R HA 0.189 4.531 4.340 0.004 0.000 0.372 202 R C -0.029 176.302 176.300 0.051 0.000 0.950 202 R CA -0.325 55.748 56.100 -0.044 0.000 1.168 202 R CB -0.799 29.471 30.300 -0.051 0.000 1.542 202 R HN 0.273 nan 8.270 nan 0.000 0.536 203 V N 1.910 121.889 119.914 0.109 0.000 2.470 203 V HA 0.477 4.599 4.120 0.004 0.000 0.276 203 V C 0.983 177.241 176.094 0.273 0.000 1.040 203 V CA 1.541 63.951 62.300 0.184 0.000 1.008 203 V CB 0.205 32.156 31.823 0.214 0.000 0.990 203 V HN 0.746 nan 8.190 nan 0.000 0.477 204 G N 6.085 115.004 108.800 0.199 0.000 2.565 204 G HA2 -0.329 3.633 3.960 0.004 0.000 0.295 204 G HA3 -0.329 3.633 3.960 0.004 0.000 0.295 204 G C 0.600 175.597 174.900 0.162 0.000 1.165 204 G CA 0.575 45.797 45.100 0.203 0.000 0.977 204 G HN 0.702 nan 8.290 nan 0.000 0.546 205 D N 0.580 121.071 120.400 0.152 0.000 2.317 205 D HA 0.087 4.730 4.640 0.004 0.000 0.211 205 D C 0.981 177.167 176.300 -0.190 0.000 0.966 205 D CA 0.525 54.479 54.000 -0.076 0.000 0.876 205 D CB -0.037 40.716 40.800 -0.078 0.000 0.927 205 D HN 0.208 nan 8.370 nan 0.000 0.519 206 F N 1.937 121.992 119.950 0.175 0.000 2.605 206 F HA 0.164 4.693 4.527 0.004 0.000 0.352 206 F C 0.875 176.695 175.800 0.033 0.000 1.236 206 F CA -0.422 57.696 58.000 0.195 0.000 1.267 206 F CB -0.147 39.021 39.000 0.281 0.000 1.632 206 F HN -0.313 nan 8.300 nan 0.000 0.639 207 N N 2.558 121.292 118.700 0.057 0.000 3.250 207 N HA 0.031 4.774 4.740 0.004 0.000 0.307 207 N C 0.781 176.257 175.510 -0.057 0.000 1.355 207 N CA 0.098 53.149 53.050 0.001 0.000 1.192 207 N CB 0.186 38.668 38.487 -0.008 0.000 1.478 207 N HN 0.623 nan 8.380 nan 0.000 0.543 208 E N -0.238 119.850 120.200 -0.187 0.000 2.299 208 E HA -0.077 4.275 4.350 0.004 0.000 0.193 208 E C 1.648 177.896 176.600 -0.587 0.000 0.998 208 E CA 0.430 56.492 56.400 -0.563 0.000 0.851 208 E CB 0.214 29.606 29.700 -0.513 0.000 0.795 208 E HN 0.379 nan 8.360 nan 0.000 0.492 209 S N 0.235 115.759 115.700 -0.294 0.000 2.469 209 S HA -0.124 4.348 4.470 0.004 0.000 0.238 209 S C 1.857 176.322 174.600 -0.226 0.000 0.998 209 S CA 1.266 59.329 58.200 -0.229 0.000 0.957 209 S CB -0.410 62.704 63.200 -0.143 0.000 0.764 209 S HN 0.113 nan 8.310 nan 0.000 0.514 210 T N 0.093 114.526 114.554 -0.203 0.000 3.014 210 T HA 0.132 4.484 4.350 0.004 0.000 0.263 210 T C 0.907 175.363 174.700 -0.407 0.000 1.078 210 T CA 0.853 62.798 62.100 -0.259 0.000 1.135 210 T CB -0.307 68.420 68.868 -0.234 0.000 0.895 210 T HN 0.596 nan 8.240 nan 0.000 0.480 211 Y N 0.315 120.336 120.300 -0.465 0.000 2.535 211 Y HA 0.320 4.872 4.550 0.003 0.000 0.266 211 Y C 0.239 175.934 175.900 -0.341 0.000 1.088 211 Y CA -1.228 56.632 58.100 -0.400 0.000 1.285 211 Y CB 0.422 38.654 38.460 -0.380 0.000 1.166 211 Y HN 0.316 nan 8.280 nan 0.000 0.525 212 Y N -4.019 116.207 120.300 -0.122 0.000 2.592 212 Y HA 0.596 5.149 4.550 0.004 0.000 0.334 212 Y C -0.605 175.123 175.900 -0.288 0.000 1.136 212 Y CA -2.212 55.703 58.100 -0.308 0.000 1.042 212 Y CB 0.533 38.822 38.460 -0.285 0.000 1.325 212 Y HN -0.367 nan 8.280 nan 0.000 0.457 213 M N 1.648 121.104 119.600 -0.239 0.000 2.012 213 M HA 0.236 4.719 4.480 0.004 0.000 0.248 213 M C 0.049 176.409 176.300 0.100 0.000 1.238 213 M CA -0.518 54.717 55.300 -0.109 0.000 0.980 213 M CB 0.491 32.999 32.600 -0.153 0.000 1.346 213 M HN 0.786 nan 8.290 nan 0.000 0.511 214 E N 0.841 121.110 120.200 0.116 0.000 2.360 214 E HA 0.294 4.646 4.350 0.004 0.000 0.269 214 E C 0.191 176.930 176.600 0.232 0.000 1.022 214 E CA -0.204 56.264 56.400 0.113 0.000 0.887 214 E CB -0.233 29.466 29.700 -0.001 0.000 0.990 214 E HN 0.743 nan 8.360 nan 0.000 0.426 215 G N 2.104 110.981 108.800 0.128 0.000 2.398 215 G HA2 0.042 4.005 3.960 0.004 0.000 0.246 215 G HA3 0.042 4.005 3.960 0.004 0.000 0.246 215 G C 0.441 175.306 174.900 -0.060 0.000 1.289 215 G CA -0.548 44.570 45.100 0.030 0.000 0.869 215 G HN 0.562 nan 8.290 nan 0.000 0.543 216 N N 0.079 118.683 118.700 -0.160 0.000 2.275 216 N HA -0.024 4.719 4.740 0.004 0.000 0.236 216 N C 1.209 176.640 175.510 -0.132 0.000 1.154 216 N CA 0.220 53.190 53.050 -0.132 0.000 0.866 216 N CB 0.321 38.730 38.487 -0.130 0.000 1.093 216 N HN 0.403 nan 8.380 nan 0.000 0.515 217 T N -4.296 110.197 114.554 -0.102 0.000 3.129 217 T HA 0.416 4.769 4.350 0.004 0.000 0.251 217 T C 1.185 175.890 174.700 0.007 0.000 1.117 217 T CA 0.255 62.344 62.100 -0.019 0.000 1.034 217 T CB -0.188 68.747 68.868 0.112 0.000 0.968 217 T HN 0.434 nan 8.240 nan 0.000 0.526 218 G N 1.978 110.754 108.800 -0.040 0.000 2.514 218 G HA2 -0.238 3.724 3.960 0.004 0.000 0.265 218 G HA3 -0.238 3.724 3.960 0.004 0.000 0.265 218 G C -0.388 174.331 174.900 -0.301 0.000 1.150 218 G CA 0.022 45.077 45.100 -0.075 0.000 0.959 218 G HN 0.699 nan 8.290 nan 0.000 0.556 219 H N 1.931 120.946 119.070 -0.092 0.000 2.439 219 H HA 0.481 5.039 4.556 0.004 0.000 0.230 219 H C -2.342 172.986 175.328 0.001 0.000 1.420 219 H CA -0.534 55.425 56.048 -0.148 0.000 1.305 219 H CB 1.099 30.609 29.762 -0.421 0.000 1.667 219 H HN 0.482 nan 8.280 nan 0.000 0.515 220 P HA 0.075 nan 4.420 nan 0.000 0.275 220 P C -0.191 176.921 177.300 -0.312 0.000 1.227 220 P CA -0.178 62.760 63.100 -0.271 0.000 0.781 220 P CB 2.126 33.547 31.700 -0.464 0.000 0.906 221 V N 4.015 123.733 119.914 -0.325 0.000 2.495 221 V HA 0.347 4.469 4.120 0.004 0.000 0.298 221 V C -0.219 175.650 176.094 -0.375 0.000 1.031 221 V CA -0.479 61.676 62.300 -0.241 0.000 0.871 221 V CB 1.061 32.868 31.823 -0.026 0.000 0.988 221 V HN 0.351 nan 8.190 nan 0.000 0.432 222 F N 2.539 122.480 119.950 -0.015 0.000 2.385 222 F HA 0.379 4.908 4.527 0.004 0.000 0.360 222 F C 0.734 176.535 175.800 0.001 0.000 1.122 222 F CA -0.352 57.636 58.000 -0.020 0.000 1.090 222 F CB 1.211 40.184 39.000 -0.044 0.000 1.150 222 F HN 0.491 nan 8.300 nan 0.000 0.472 223 E N 3.281 123.567 120.200 0.143 0.000 1.865 223 E HA 0.112 4.464 4.350 0.004 0.000 0.269 223 E C -0.092 176.556 176.600 0.081 0.000 1.177 223 E CA -0.329 56.124 56.400 0.089 0.000 0.932 223 E CB 0.300 30.028 29.700 0.047 0.000 1.066 223 E HN 0.665 nan 8.360 nan 0.000 0.405 224 T N 0.215 114.818 114.554 0.082 0.000 2.912 224 T HA 0.152 4.505 4.350 0.004 0.000 0.280 224 T C 0.975 175.641 174.700 -0.056 0.000 0.989 224 T CA -0.684 61.431 62.100 0.025 0.000 0.995 224 T CB 1.404 70.321 68.868 0.082 0.000 1.077 224 T HN 0.514 nan 8.240 nan 0.000 0.531 225 E N -0.173 119.889 120.200 -0.230 0.000 2.512 225 E HA 0.057 4.409 4.350 0.004 0.000 0.195 225 E C -0.349 175.929 176.600 -0.537 0.000 1.083 225 E CA 0.189 56.353 56.400 -0.393 0.000 0.873 225 E CB -0.427 28.971 29.700 -0.502 0.000 0.897 225 E HN 0.640 nan 8.360 nan 0.000 0.514 226 F N 1.034 121.000 119.950 0.026 0.000 2.735 226 F HA 0.463 4.993 4.527 0.004 0.000 0.304 226 F C 0.822 176.645 175.800 0.037 0.000 1.119 226 F CA 0.060 58.076 58.000 0.026 0.000 1.280 226 F CB 1.358 40.371 39.000 0.021 0.000 0.994 226 F HN 0.173 nan 8.300 nan 0.000 0.520 227 G N 0.624 109.512 108.800 0.147 0.000 2.440 227 G HA2 -0.057 3.906 3.960 0.004 0.000 0.684 227 G HA3 -0.057 3.906 3.960 0.004 0.000 0.684 227 G C -1.078 173.896 174.900 0.124 0.000 1.309 227 G CA -1.360 43.816 45.100 0.126 0.000 0.931 227 G HN -0.009 nan 8.290 nan 0.000 0.612 228 K N 0.866 121.334 120.400 0.114 0.000 2.273 228 K HA 0.424 4.747 4.320 0.004 0.000 0.287 228 K C 0.222 176.896 176.600 0.123 0.000 1.089 228 K CA -0.125 56.229 56.287 0.112 0.000 0.909 228 K CB 0.703 33.261 32.500 0.095 0.000 1.123 228 K HN 0.401 nan 8.250 nan 0.000 0.473 229 L N 1.635 122.956 121.223 0.163 0.000 2.334 229 L HA 0.757 5.100 4.340 0.004 0.000 0.272 229 L C -0.054 176.903 176.870 0.146 0.000 1.020 229 L CA -0.972 53.982 54.840 0.191 0.000 0.812 229 L CB 1.725 43.955 42.059 0.284 0.000 1.264 229 L HN 0.586 nan 8.230 nan 0.000 0.439 230 A N 1.664 124.512 122.820 0.046 0.000 2.556 230 A HA 0.849 5.172 4.320 0.004 0.000 0.294 230 A C -1.289 176.178 177.584 -0.195 0.000 1.091 230 A CA -0.527 51.397 52.037 -0.188 0.000 0.704 230 A CB 2.102 20.782 19.000 -0.533 0.000 1.300 230 A HN 0.355 nan 8.150 nan 0.000 0.406 231 V N 2.286 122.021 119.914 -0.298 0.000 2.487 231 V HA 0.458 4.580 4.120 0.004 0.000 0.298 231 V C -0.543 175.423 176.094 -0.212 0.000 1.028 231 V CA -0.835 61.387 62.300 -0.130 0.000 0.860 231 V CB 1.721 33.566 31.823 0.038 0.000 0.991 231 V HN 0.836 nan 8.190 nan 0.000 0.427 232 N N 5.360 123.937 118.700 -0.205 0.000 2.511 232 N HA 0.437 5.180 4.740 0.004 0.000 0.249 232 N C -0.790 174.680 175.510 -0.067 0.000 0.971 232 N CA -0.460 52.519 53.050 -0.118 0.000 0.938 232 N CB 1.132 39.312 38.487 -0.511 0.000 1.131 232 N HN 0.668 nan 8.380 nan 0.000 0.505 233 I N 3.213 123.802 120.570 0.031 0.000 2.352 233 I HA 0.156 4.329 4.170 0.004 0.000 0.290 233 I C 1.773 177.942 176.117 0.087 0.000 1.036 233 I CA -0.736 60.591 61.300 0.045 0.000 1.336 233 I CB 0.538 38.550 38.000 0.022 0.000 1.407 233 I HN 0.650 nan 8.210 nan 0.000 0.497 234 C N 5.752 125.110 119.300 0.097 0.000 2.650 234 C HA -0.410 4.052 4.460 0.004 0.000 0.148 234 C C 2.196 177.285 174.990 0.166 0.000 1.104 234 C CA 1.817 60.921 59.018 0.142 0.000 1.084 234 C CB -1.600 26.251 27.740 0.185 0.000 3.217 234 C HN 0.919 nan 8.230 nan 0.000 1.005 235 Y N 2.146 122.522 120.300 0.126 0.000 2.298 235 Y HA -0.003 4.549 4.550 0.003 0.000 0.287 235 Y C 2.185 178.237 175.900 0.254 0.000 1.164 235 Y CA 2.838 61.082 58.100 0.239 0.000 1.229 235 Y CB -0.861 37.748 38.460 0.249 0.000 0.977 235 Y HN 0.698 nan 8.280 nan 0.000 0.538 236 G N -0.002 108.971 108.800 0.288 0.000 2.501 236 G HA2 -0.299 3.663 3.960 0.004 0.000 0.220 236 G HA3 -0.299 3.663 3.960 0.004 0.000 0.220 236 G C 1.734 176.551 174.900 -0.139 0.000 1.114 236 G CA 0.601 45.772 45.100 0.118 0.000 0.757 236 G HN 0.386 nan 8.290 nan 0.000 0.559 237 R N -0.246 120.159 120.500 -0.159 0.000 2.133 237 R HA -0.155 4.187 4.340 0.004 0.000 0.247 237 R C 1.837 178.090 176.300 -0.077 0.000 1.151 237 R CA 1.458 57.481 56.100 -0.128 0.000 0.971 237 R CB -0.275 29.869 30.300 -0.260 0.000 0.866 237 R HN 0.477 nan 8.270 nan 0.000 0.447 238 H N -1.719 117.269 119.070 -0.137 0.000 2.548 238 H HA 0.034 4.592 4.556 0.004 0.000 0.265 238 H C -0.034 175.037 175.328 -0.427 0.000 0.969 238 H CA 0.524 56.378 56.048 -0.324 0.000 1.155 238 H CB 0.145 29.517 29.762 -0.649 0.000 1.394 238 H HN 0.278 nan 8.280 nan 0.000 0.570 239 H N 0.866 119.872 119.070 -0.107 0.000 2.690 239 H HA 0.144 4.702 4.556 0.004 0.000 0.280 239 H C -1.641 173.697 175.328 0.018 0.000 1.138 239 H CA -1.900 54.042 56.048 -0.176 0.000 1.241 239 H CB 1.314 30.703 29.762 -0.621 0.000 1.394 239 H HN 0.052 nan 8.280 nan 0.000 0.489 240 P HA -0.210 nan 4.420 nan 0.000 0.222 240 P C 1.646 179.051 177.300 0.176 0.000 1.147 240 P CA 0.818 64.064 63.100 0.243 0.000 0.790 240 P CB 0.420 32.159 31.700 0.065 0.000 0.780 241 Q N -0.333 119.525 119.800 0.098 0.000 2.297 241 Q HA -0.153 4.190 4.340 0.004 0.000 0.204 241 Q C 1.599 177.610 176.000 0.019 0.000 0.962 241 Q CA 1.483 57.319 55.803 0.055 0.000 0.879 241 Q CB -1.365 27.392 28.738 0.031 0.000 0.947 241 Q HN 0.183 nan 8.270 nan 0.000 0.462 242 N N 0.668 119.397 118.700 0.048 0.000 2.051 242 N HA -0.141 4.602 4.740 0.004 0.000 0.192 242 N C 1.380 176.874 175.510 -0.026 0.000 1.049 242 N CA 1.909 54.953 53.050 -0.010 0.000 0.845 242 N CB -0.612 37.844 38.487 -0.051 0.000 1.031 242 N HN 0.342 nan 8.380 nan 0.000 0.425 243 W N 1.192 122.578 121.300 0.144 0.000 2.305 243 W HA -0.191 4.471 4.660 0.003 0.000 0.308 243 W C 2.641 179.279 176.519 0.197 0.000 1.226 243 W CA 1.400 58.920 57.345 0.292 0.000 1.253 243 W CB -0.633 28.959 29.460 0.221 0.000 1.146 243 W HN 0.210 nan 8.180 nan 0.000 0.507 244 M N -0.504 119.258 119.600 0.269 0.000 2.108 244 M HA -0.265 4.218 4.480 0.004 0.000 0.261 244 M C 2.172 178.480 176.300 0.014 0.000 1.066 244 M CA 1.946 57.296 55.300 0.084 0.000 1.107 244 M CB -0.327 32.275 32.600 0.002 0.000 1.356 244 M HN 0.078 nan 8.290 nan 0.000 0.406 245 M N -0.077 119.435 119.600 -0.146 0.000 2.200 245 M HA 0.004 4.487 4.480 0.004 0.000 0.265 245 M C 1.492 177.694 176.300 -0.163 0.000 1.066 245 M CA 1.801 56.906 55.300 -0.325 0.000 1.127 245 M CB -0.613 31.468 32.600 -0.865 0.000 1.379 245 M HN 0.386 nan 8.290 nan 0.000 0.420 246 F N -0.660 119.356 119.950 0.110 0.000 2.161 246 F HA -0.085 4.444 4.527 0.004 0.000 0.300 246 F C 2.311 178.251 175.800 0.233 0.000 1.089 246 F CA 0.960 59.064 58.000 0.173 0.000 1.282 246 F CB -1.177 37.946 39.000 0.204 0.000 1.010 246 F HN 0.311 nan 8.300 nan 0.000 0.485 247 G N 0.675 109.760 108.800 0.475 0.000 2.459 247 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 247 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 247 G C 1.599 176.595 174.900 0.159 0.000 1.183 247 G CA 0.814 46.103 45.100 0.315 0.000 0.776 247 G HN 0.286 nan 8.290 nan 0.000 0.552 248 L N 0.514 121.787 121.223 0.083 0.000 2.265 248 L HA -0.015 4.327 4.340 0.004 0.000 0.215 248 L C 1.898 178.799 176.870 0.052 0.000 1.117 248 L CA 0.659 55.522 54.840 0.038 0.000 0.782 248 L CB -0.433 41.619 42.059 -0.011 0.000 0.914 248 L HN 0.143 nan 8.230 nan 0.000 0.441 249 N N 0.323 119.074 118.700 0.086 0.000 2.398 249 N HA 0.050 4.792 4.740 0.004 0.000 0.188 249 N C 1.249 176.819 175.510 0.101 0.000 1.122 249 N CA 0.916 54.016 53.050 0.083 0.000 0.866 249 N CB 0.747 39.290 38.487 0.093 0.000 0.970 249 N HN 0.398 nan 8.380 nan 0.000 0.462 250 G N -0.350 108.531 108.800 0.134 0.000 2.130 250 G HA2 -0.201 3.761 3.960 0.004 0.000 0.216 250 G HA3 -0.201 3.761 3.960 0.004 0.000 0.216 250 G C 0.252 175.254 174.900 0.170 0.000 0.999 250 G CA 0.036 45.215 45.100 0.131 0.000 0.686 250 G HN 0.551 nan 8.290 nan 0.000 0.515 251 A N -0.562 122.403 122.820 0.241 0.000 2.466 251 A HA 0.648 4.971 4.320 0.004 0.000 0.238 251 A C 1.032 178.776 177.584 0.268 0.000 1.074 251 A CA 1.290 53.459 52.037 0.220 0.000 0.774 251 A CB 0.346 19.466 19.000 0.201 0.000 1.015 251 A HN 0.502 nan 8.150 nan 0.000 0.498 252 E N 0.060 120.351 120.200 0.153 0.000 2.444 252 E HA 0.231 4.584 4.350 0.004 0.000 0.209 252 E C -0.631 176.043 176.600 0.123 0.000 0.806 252 E CA 0.270 56.789 56.400 0.197 0.000 1.240 252 E CB 0.447 30.256 29.700 0.183 0.000 1.238 252 E HN 0.711 nan 8.360 nan 0.000 0.591 253 I N 1.958 122.518 120.570 -0.018 0.000 2.447 253 I HA 0.286 4.458 4.170 0.004 0.000 0.287 253 I C -0.862 175.070 176.117 -0.308 0.000 1.023 253 I CA -0.869 60.320 61.300 -0.184 0.000 1.083 253 I CB 2.334 40.200 38.000 -0.224 0.000 1.245 253 I HN -0.254 nan 8.210 nan 0.000 0.434 254 V N 6.584 126.217 119.914 -0.468 0.000 2.350 254 V HA 0.387 4.509 4.120 0.004 0.000 0.285 254 V C -0.270 175.689 176.094 -0.226 0.000 1.014 254 V CA -0.488 61.616 62.300 -0.327 0.000 0.831 254 V CB 0.989 32.596 31.823 -0.359 0.000 1.000 254 V HN 0.370 nan 8.190 nan 0.000 0.433 255 F N 2.974 122.860 119.950 -0.105 0.000 2.389 255 F HA 0.335 4.864 4.527 0.004 0.000 0.337 255 F C 1.014 176.782 175.800 -0.053 0.000 1.112 255 F CA -0.271 57.695 58.000 -0.056 0.000 1.192 255 F CB 0.663 39.627 39.000 -0.060 0.000 1.185 255 F HN 0.490 nan 8.300 nan 0.000 0.552 256 N N 4.156 122.951 118.700 0.159 0.000 2.841 256 N HA 0.251 4.993 4.740 0.004 0.000 0.257 256 N C -3.054 172.527 175.510 0.119 0.000 1.396 256 N CA -1.753 51.352 53.050 0.092 0.000 0.823 256 N CB 1.028 39.594 38.487 0.132 0.000 1.162 256 N HN 0.157 nan 8.380 nan 0.000 0.503 257 P HA 0.206 nan 4.420 nan 0.000 0.276 257 P C -0.826 176.549 177.300 0.125 0.000 1.235 257 P CA 0.036 63.208 63.100 0.119 0.000 0.772 257 P CB 1.596 33.351 31.700 0.092 0.000 0.871 258 S N 1.007 116.789 115.700 0.136 0.000 2.685 258 S HA 0.830 5.302 4.470 0.004 0.000 0.282 258 S C -1.114 173.490 174.600 0.007 0.000 1.159 258 S CA -0.564 57.706 58.200 0.117 0.000 0.833 258 S CB 1.969 65.308 63.200 0.231 0.000 1.151 258 S HN 0.570 nan 8.310 nan 0.000 0.485 259 A N 1.722 124.512 122.820 -0.050 0.000 2.684 259 A HA 0.654 4.977 4.320 0.004 0.000 0.289 259 A C -0.772 176.880 177.584 0.114 0.000 1.139 259 A CA -0.643 51.342 52.037 -0.087 0.000 0.793 259 A CB 0.333 19.012 19.000 -0.535 0.000 1.334 259 A HN 0.622 nan 8.150 nan 0.000 0.408 260 T N 1.386 115.958 114.554 0.030 0.000 2.881 260 T HA 0.678 5.031 4.350 0.004 0.000 0.290 260 T C 0.072 174.656 174.700 -0.194 0.000 1.000 260 T CA -0.451 61.641 62.100 -0.012 0.000 0.978 260 T CB 1.509 70.368 68.868 -0.015 0.000 0.997 260 T HN 1.020 nan 8.240 nan 0.000 0.443 261 I N -0.205 120.301 120.570 -0.107 0.000 2.664 261 I HA 0.910 5.082 4.170 0.004 0.000 0.308 261 I C 0.405 176.649 176.117 0.211 0.000 0.984 261 I CA -0.346 60.870 61.300 -0.139 0.000 1.213 261 I CB 1.145 38.793 38.000 -0.586 0.000 1.379 261 I HN 1.083 nan 8.210 nan 0.000 0.501 262 G N 4.120 113.019 108.800 0.165 0.000 2.353 262 G HA2 -0.069 3.893 3.960 0.004 0.000 0.615 262 G HA3 -0.069 3.893 3.960 0.004 0.000 0.615 262 G C -0.185 174.686 174.900 -0.047 0.000 1.280 262 G CA -0.435 44.684 45.100 0.031 0.000 1.000 262 G HN 0.737 nan 8.290 nan 0.000 0.516 263 R N -0.631 119.852 120.500 -0.027 0.000 2.073 263 R HA 0.257 4.599 4.340 0.004 0.000 0.229 263 R C 2.619 178.897 176.300 -0.037 0.000 1.120 263 R CA 1.450 57.522 56.100 -0.047 0.000 0.967 263 R CB -0.645 29.640 30.300 -0.024 0.000 0.862 263 R HN 0.330 nan 8.270 nan 0.000 0.436 264 L N -0.136 121.090 121.223 0.005 0.000 2.179 264 L HA 0.076 4.418 4.340 0.004 0.000 0.208 264 L C 2.156 179.044 176.870 0.031 0.000 1.096 264 L CA 1.611 56.462 54.840 0.019 0.000 0.779 264 L CB -0.700 41.384 42.059 0.042 0.000 0.922 264 L HN 0.206 nan 8.230 nan 0.000 0.443 265 S N -1.315 114.417 115.700 0.054 0.000 2.470 265 S HA -0.115 4.357 4.470 0.004 0.000 0.225 265 S C 1.927 176.570 174.600 0.072 0.000 1.006 265 S CA 0.653 58.925 58.200 0.120 0.000 0.934 265 S CB -0.043 63.286 63.200 0.214 0.000 0.778 265 S HN 0.463 nan 8.310 nan 0.000 0.517 266 E N 0.902 120.999 120.200 -0.172 0.000 2.072 266 E HA -0.028 4.324 4.350 0.004 0.000 0.190 266 E C -0.888 175.656 176.600 -0.093 0.000 0.982 266 E CA 0.989 57.130 56.400 -0.432 0.000 0.803 266 E CB -0.461 28.814 29.700 -0.710 0.000 0.755 266 E HN 0.486 nan 8.360 nan 0.000 0.453 267 P HA -0.127 nan 4.420 nan 0.000 0.220 267 P C 1.002 178.344 177.300 0.070 0.000 1.148 267 P CA 1.012 64.119 63.100 0.012 0.000 0.803 267 P CB -0.052 31.644 31.700 -0.006 0.000 0.782 268 L N -2.727 118.566 121.223 0.116 0.000 2.395 268 L HA -0.021 4.321 4.340 0.004 0.000 0.218 268 L C 2.434 179.426 176.870 0.204 0.000 1.130 268 L CA 0.625 55.549 54.840 0.141 0.000 0.826 268 L CB -0.944 41.223 42.059 0.180 0.000 0.941 268 L HN 0.139 nan 8.230 nan 0.000 0.451 269 W N 2.125 123.479 121.300 0.090 0.000 2.335 269 W HA -0.250 4.413 4.660 0.005 0.000 0.311 269 W C 2.475 179.121 176.519 0.212 0.000 1.213 269 W CA 2.015 59.470 57.345 0.183 0.000 1.274 269 W CB -0.013 29.620 29.460 0.289 0.000 1.148 269 W HN 0.364 nan 8.180 nan 0.000 0.498 270 S N -0.327 115.469 115.700 0.160 0.000 2.561 270 S HA -0.066 4.406 4.470 0.004 0.000 0.225 270 S C 1.448 175.988 174.600 -0.099 0.000 0.977 270 S CA 0.684 58.858 58.200 -0.045 0.000 0.926 270 S CB -0.354 62.783 63.200 -0.105 0.000 0.769 270 S HN 0.114 nan 8.310 nan 0.000 0.533 271 I N 1.692 122.228 120.570 -0.056 0.000 2.726 271 I HA 0.160 4.333 4.170 0.004 0.000 0.243 271 I C 2.590 178.632 176.117 -0.124 0.000 1.082 271 I CA 0.679 61.928 61.300 -0.086 0.000 1.447 271 I CB -1.371 36.600 38.000 -0.049 0.000 1.250 271 I HN 0.304 nan 8.210 nan 0.000 0.453 272 E N 1.465 121.597 120.200 -0.114 0.000 2.017 272 E HA -0.168 4.184 4.350 0.004 0.000 0.193 272 E C 2.278 178.702 176.600 -0.293 0.000 0.997 272 E CA 1.562 57.872 56.400 -0.149 0.000 0.804 272 E CB -0.152 29.497 29.700 -0.084 0.000 0.757 272 E HN 0.425 nan 8.360 nan 0.000 0.448 273 A N 1.370 124.008 122.820 -0.304 0.000 1.940 273 A HA -0.238 4.084 4.320 0.004 0.000 0.219 273 A C 2.080 179.387 177.584 -0.462 0.000 1.176 273 A CA 1.848 53.594 52.037 -0.485 0.000 0.631 273 A CB -0.468 18.279 19.000 -0.421 0.000 0.814 273 A HN 0.047 nan 8.150 nan 0.000 0.446 274 R N 0.769 121.132 120.500 -0.229 0.000 2.080 274 R HA -0.152 4.191 4.340 0.004 0.000 0.236 274 R C 2.135 178.284 176.300 -0.251 0.000 1.137 274 R CA 2.113 58.113 56.100 -0.166 0.000 0.943 274 R CB -0.738 29.486 30.300 -0.126 0.000 0.846 274 R HN 0.670 nan 8.270 nan 0.000 0.431 275 N N -0.059 118.470 118.700 -0.286 0.000 2.120 275 N HA -0.178 4.564 4.740 0.004 0.000 0.188 275 N C 1.531 176.817 175.510 -0.374 0.000 1.024 275 N CA 1.600 54.476 53.050 -0.291 0.000 0.852 275 N CB -0.139 38.193 38.487 -0.259 0.000 1.003 275 N HN 0.366 nan 8.380 nan 0.000 0.424 276 A N 0.935 123.401 122.820 -0.590 0.000 1.948 276 A HA -0.100 4.223 4.320 0.004 0.000 0.220 276 A C 2.401 179.761 177.584 -0.373 0.000 1.177 276 A CA 2.094 53.692 52.037 -0.731 0.000 0.636 276 A CB -0.913 16.963 19.000 -1.873 0.000 0.815 276 A HN 0.508 nan 8.150 nan 0.000 0.449 277 A N -0.433 122.215 122.820 -0.287 0.000 1.930 277 A HA 0.011 4.333 4.320 0.004 0.000 0.217 277 A C 2.103 179.614 177.584 -0.121 0.000 1.175 277 A CA 1.417 53.402 52.037 -0.087 0.000 0.627 277 A CB -0.517 18.408 19.000 -0.125 0.000 0.815 277 A HN 0.492 nan 8.150 nan 0.000 0.443 278 I N -0.233 120.261 120.570 -0.127 0.000 2.163 278 I HA -0.223 3.949 4.170 0.004 0.000 0.240 278 I C 2.971 179.081 176.117 -0.012 0.000 1.081 278 I CA 1.106 62.394 61.300 -0.020 0.000 1.353 278 I CB -0.340 37.604 38.000 -0.093 0.000 1.054 278 I HN 0.317 nan 8.210 nan 0.000 0.407 279 A N 0.894 123.577 122.820 -0.229 0.000 1.877 279 A HA -0.173 4.150 4.320 0.004 0.000 0.216 279 A C 1.997 179.434 177.584 -0.246 0.000 1.186 279 A CA 1.872 53.694 52.037 -0.359 0.000 0.620 279 A CB -0.595 18.189 19.000 -0.362 0.000 0.822 279 A HN 0.457 nan 8.150 nan 0.000 0.443 280 N N -0.410 118.077 118.700 -0.354 0.000 2.353 280 N HA 0.036 4.778 4.740 0.004 0.000 0.185 280 N C -0.279 174.958 175.510 -0.456 0.000 1.098 280 N CA 0.813 53.554 53.050 -0.515 0.000 0.872 280 N CB 0.248 38.129 38.487 -1.010 0.000 0.970 280 N HN 0.253 nan 8.380 nan 0.000 0.467 281 S N 0.538 116.096 115.700 -0.237 0.000 3.697 281 S HA -0.172 4.301 4.470 0.004 0.000 0.388 281 S C -0.601 173.957 174.600 -0.070 0.000 0.941 281 S CA 0.563 58.722 58.200 -0.069 0.000 1.247 281 S CB -1.942 61.287 63.200 0.048 0.000 0.904 281 S HN 0.665 nan 8.310 nan 0.000 0.518 282 Y N -3.389 116.858 120.300 -0.089 0.000 2.744 282 Y HA 0.794 5.347 4.550 0.004 0.000 0.330 282 Y C -0.439 175.308 175.900 -0.254 0.000 1.263 282 Y CA -2.089 55.949 58.100 -0.104 0.000 1.065 282 Y CB 0.669 39.152 38.460 0.039 0.000 1.306 282 Y HN -0.030 nan 8.280 nan 0.000 0.459 283 F N 0.960 120.962 119.950 0.088 0.000 2.375 283 F HA 0.554 5.083 4.527 0.004 0.000 0.333 283 F C 0.162 175.805 175.800 -0.262 0.000 1.104 283 F CA -0.039 57.879 58.000 -0.137 0.000 1.149 283 F CB 1.930 40.798 39.000 -0.220 0.000 1.190 283 F HN 0.370 nan 8.300 nan 0.000 0.533 284 T N 2.374 116.897 114.554 -0.053 0.000 2.879 284 T HA 0.483 4.836 4.350 0.004 0.000 0.290 284 T C -0.935 173.648 174.700 -0.195 0.000 0.993 284 T CA -0.587 61.422 62.100 -0.153 0.000 0.975 284 T CB 1.476 70.234 68.868 -0.184 0.000 0.981 284 T HN 0.260 nan 8.240 nan 0.000 0.439 285 V N 5.641 125.399 119.914 -0.260 0.000 2.260 285 V HA 0.318 4.441 4.120 0.004 0.000 0.263 285 V C -2.372 173.648 176.094 -0.123 0.000 1.036 285 V CA -1.912 60.249 62.300 -0.232 0.000 0.874 285 V CB 0.572 32.156 31.823 -0.399 0.000 1.116 285 V HN 0.636 nan 8.190 nan 0.000 0.454 286 P HA 0.394 nan 4.420 nan 0.000 0.276 286 P C -0.607 176.695 177.300 0.004 0.000 1.253 286 P CA 0.190 63.125 63.100 -0.275 0.000 0.766 286 P CB 1.132 32.313 31.700 -0.866 0.000 0.845 287 I N 3.173 123.859 120.570 0.193 0.000 2.474 287 I HA 0.468 4.640 4.170 0.004 0.000 0.294 287 I C 0.229 176.511 176.117 0.276 0.000 1.005 287 I CA -0.664 60.780 61.300 0.240 0.000 1.113 287 I CB 1.930 40.019 38.000 0.147 0.000 1.289 287 I HN 0.203 nan 8.210 nan 0.000 0.436 288 N N 4.035 122.821 118.700 0.144 0.000 2.249 288 N HA 0.364 5.106 4.740 0.004 0.000 0.296 288 N C -0.754 174.674 175.510 -0.137 0.000 1.051 288 N CA -0.829 52.160 53.050 -0.101 0.000 0.815 288 N CB 2.242 40.370 38.487 -0.599 0.000 1.487 288 N HN 0.572 nan 8.380 nan 0.000 0.475 289 R N 1.647 122.043 120.500 -0.175 0.000 2.861 289 R HA 0.291 4.634 4.340 0.004 0.000 0.268 289 R C -0.817 175.383 176.300 -0.166 0.000 1.027 289 R CA 0.021 55.981 56.100 -0.233 0.000 1.163 289 R CB 0.292 30.275 30.300 -0.528 0.000 1.060 289 R HN 0.348 nan 8.270 nan 0.000 0.483 290 V N 1.803 121.642 119.914 -0.124 0.000 3.102 290 V HA 0.693 4.816 4.120 0.004 0.000 0.312 290 V C -0.185 175.921 176.094 0.021 0.000 1.135 290 V CA 0.608 62.898 62.300 -0.016 0.000 1.022 290 V CB 1.655 33.480 31.823 0.004 0.000 1.056 290 V HN 1.210 nan 8.190 nan 0.000 0.436 291 G N 2.378 111.228 108.800 0.082 0.000 2.796 291 G HA2 0.036 3.998 3.960 0.004 0.000 0.571 291 G HA3 0.036 3.998 3.960 0.004 0.000 0.571 291 G C -0.182 174.823 174.900 0.175 0.000 1.370 291 G CA 0.057 45.214 45.100 0.095 0.000 0.856 291 G HN 1.858 nan 8.290 nan 0.000 0.538 292 T N -1.282 113.355 114.554 0.138 0.000 2.856 292 T HA 0.732 5.084 4.350 0.004 0.000 0.283 292 T C -0.334 174.457 174.700 0.152 0.000 1.008 292 T CA -0.090 62.111 62.100 0.170 0.000 0.997 292 T CB 1.975 70.905 68.868 0.104 0.000 0.992 292 T HN 0.748 nan 8.240 nan 0.000 0.454 293 E N 2.216 122.551 120.200 0.225 0.000 2.212 293 E HA 0.473 4.825 4.350 0.004 0.000 0.268 293 E C -0.734 175.911 176.600 0.075 0.000 0.902 293 E CA -0.939 55.509 56.400 0.081 0.000 0.779 293 E CB 2.083 31.812 29.700 0.049 0.000 1.172 293 E HN 0.801 nan 8.360 nan 0.000 0.409 294 Q N 1.647 121.356 119.800 -0.151 0.000 2.356 294 Q HA 0.580 4.922 4.340 0.004 0.000 0.270 294 Q C -1.460 174.404 176.000 -0.228 0.000 1.058 294 Q CA -0.713 55.086 55.803 -0.007 0.000 0.802 294 Q CB 1.298 30.099 28.738 0.104 0.000 1.303 294 Q HN 0.333 nan 8.270 nan 0.000 0.444 295 F N 2.117 122.155 119.950 0.147 0.000 2.507 295 F HA 0.472 5.000 4.527 0.003 0.000 0.327 295 F C -1.388 174.511 175.800 0.165 0.000 1.068 295 F CA -2.241 55.834 58.000 0.126 0.000 0.965 295 F CB 1.213 40.220 39.000 0.010 0.000 1.192 295 F HN 0.526 nan 8.300 nan 0.000 0.476 296 P HA -0.165 nan 4.420 nan 0.000 0.213 296 P C -0.504 176.926 177.300 0.216 0.000 1.176 296 P CA 1.650 64.900 63.100 0.250 0.000 0.919 296 P CB 0.062 31.915 31.700 0.256 0.000 0.791 297 N N 0.383 119.224 118.700 0.235 0.000 2.430 297 N HA 0.162 4.904 4.740 0.004 0.000 0.298 297 N C -0.007 175.620 175.510 0.195 0.000 1.130 297 N CA -0.595 52.559 53.050 0.175 0.000 0.894 297 N CB 0.936 39.507 38.487 0.141 0.000 1.209 297 N HN 0.277 nan 8.380 nan 0.000 0.503 298 E N 0.131 120.406 120.200 0.125 0.000 2.415 298 E HA 0.181 4.533 4.350 0.004 0.000 0.262 298 E C -0.872 175.771 176.600 0.071 0.000 1.038 298 E CA -0.144 56.293 56.400 0.062 0.000 0.921 298 E CB 0.080 29.777 29.700 -0.006 0.000 0.950 298 E HN 0.639 nan 8.360 nan 0.000 0.438 299 Y N -1.462 118.710 120.300 -0.214 0.000 2.588 299 Y HA 0.576 5.131 4.550 0.008 0.000 0.343 299 Y C -0.722 174.961 175.900 -0.362 0.000 1.065 299 Y CA -1.150 56.794 58.100 -0.260 0.000 1.038 299 Y CB 1.474 39.754 38.460 -0.300 0.000 1.297 299 Y HN 0.634 nan 8.280 nan 0.000 0.467 300 T N -1.322 113.108 114.554 -0.205 0.000 2.925 300 T HA 0.499 4.852 4.350 0.004 0.000 0.285 300 T C -0.078 174.597 174.700 -0.041 0.000 1.021 300 T CA -0.604 61.375 62.100 -0.201 0.000 1.042 300 T CB 1.512 70.335 68.868 -0.075 0.000 1.037 300 T HN 0.699 nan 8.240 nan 0.000 0.481 301 S N 0.528 116.240 115.700 0.020 0.000 2.568 301 S HA 0.449 4.922 4.470 0.004 0.000 0.232 301 S C 1.739 176.394 174.600 0.092 0.000 0.975 301 S CA -0.112 58.156 58.200 0.113 0.000 0.949 301 S CB 0.000 63.328 63.200 0.213 0.000 0.829 301 S HN 1.559 nan 8.310 nan 0.000 0.479 302 G N 2.903 111.738 108.800 0.058 0.000 2.179 302 G HA2 -0.281 3.681 3.960 0.004 0.000 0.260 302 G HA3 -0.281 3.681 3.960 0.004 0.000 0.260 302 G C -0.131 174.801 174.900 0.053 0.000 0.977 302 G CA 0.336 45.467 45.100 0.051 0.000 0.641 302 G HN 0.641 nan 8.290 nan 0.000 0.533 303 D N -0.097 120.339 120.400 0.060 0.000 2.478 303 D HA 0.515 5.157 4.640 0.004 0.000 0.269 303 D C 1.674 177.996 176.300 0.037 0.000 1.232 303 D CA 0.157 54.188 54.000 0.050 0.000 1.059 303 D CB -0.081 40.753 40.800 0.057 0.000 1.104 303 D HN 0.405 nan 8.370 nan 0.000 0.566 304 G N -0.915 107.903 108.800 0.029 0.000 2.509 304 G HA2 -0.160 3.802 3.960 0.004 0.000 0.218 304 G HA3 -0.160 3.802 3.960 0.004 0.000 0.218 304 G C 0.703 175.616 174.900 0.021 0.000 1.124 304 G CA 0.148 45.261 45.100 0.022 0.000 0.776 304 G HN 0.354 nan 8.290 nan 0.000 0.547 305 N N 0.469 119.186 118.700 0.028 0.000 2.326 305 N HA 0.248 4.990 4.740 0.004 0.000 0.239 305 N C 0.376 175.906 175.510 0.034 0.000 1.301 305 N CA -0.101 52.966 53.050 0.028 0.000 0.909 305 N CB 0.444 38.945 38.487 0.024 0.000 1.156 305 N HN -0.005 nan 8.380 nan 0.000 0.462 306 K N 0.266 120.687 120.400 0.034 0.000 2.276 306 K HA 0.355 4.677 4.320 0.004 0.000 0.259 306 K C -0.090 176.539 176.600 0.047 0.000 1.001 306 K CA -0.302 56.002 56.287 0.029 0.000 0.927 306 K CB 0.298 32.812 32.500 0.025 0.000 0.969 306 K HN 0.626 nan 8.250 nan 0.000 0.490 307 A N 2.880 125.684 122.820 -0.027 0.000 2.445 307 A HA 0.258 4.580 4.320 0.004 0.000 0.242 307 A C -0.345 177.172 177.584 -0.112 0.000 1.075 307 A CA -0.021 51.920 52.037 -0.159 0.000 0.777 307 A CB -0.102 18.809 19.000 -0.147 0.000 1.013 307 A HN 0.866 nan 8.150 nan 0.000 0.493 308 H N -0.652 118.243 119.070 -0.292 0.000 2.960 308 H HA 0.532 5.089 4.556 0.003 0.000 0.338 308 H C -0.704 174.506 175.328 -0.197 0.000 1.261 308 H CA -0.890 55.031 56.048 -0.211 0.000 1.136 308 H CB 1.250 30.896 29.762 -0.193 0.000 1.875 308 H HN 0.569 nan 8.280 nan 0.000 0.550 309 K N -0.377 120.120 120.400 0.161 0.000 2.399 309 K HA 0.147 4.469 4.320 0.004 0.000 0.196 309 K C 0.007 176.934 176.600 0.545 0.000 1.117 309 K CA 0.034 56.517 56.287 0.328 0.000 0.965 309 K CB 0.886 33.538 32.500 0.253 0.000 0.983 309 K HN 0.479 nan 8.250 nan 0.000 0.531 310 E N 0.700 121.172 120.200 0.454 0.000 2.331 310 E HA 0.150 4.503 4.350 0.004 0.000 0.272 310 E C -1.302 175.694 176.600 0.660 0.000 1.036 310 E CA -0.224 56.451 56.400 0.458 0.000 0.864 310 E CB 0.752 30.602 29.700 0.250 0.000 1.035 310 E HN -0.126 nan 8.360 nan 0.000 0.408 311 F N 1.425 121.631 119.950 0.428 0.000 2.536 311 F HA 0.593 5.121 4.527 0.002 0.000 0.322 311 F C 0.139 176.060 175.800 0.201 0.000 1.144 311 F CA 0.007 58.223 58.000 0.361 0.000 0.924 311 F CB 1.342 40.611 39.000 0.449 0.000 1.181 311 F HN 0.565 nan 8.300 nan 0.000 0.438 312 G N 5.280 113.876 108.800 -0.339 0.000 2.340 312 G HA2 0.248 4.211 3.960 0.004 0.000 0.282 312 G HA3 0.248 4.211 3.960 0.004 0.000 0.282 312 G C -3.390 171.367 174.900 -0.238 0.000 1.312 312 G CA -0.855 43.973 45.100 -0.453 0.000 0.942 312 G HN 0.473 nan 8.290 nan 0.000 0.495 313 P HA 0.643 nan 4.420 nan 0.000 0.294 313 P C -0.819 176.399 177.300 -0.138 0.000 1.294 313 P CA -0.540 62.509 63.100 -0.086 0.000 0.827 313 P CB 0.587 32.293 31.700 0.010 0.000 0.992 314 F N 1.990 121.860 119.950 -0.133 0.000 2.543 314 F HA 0.074 4.604 4.527 0.005 0.000 0.375 314 F C 1.439 177.131 175.800 -0.180 0.000 1.075 314 F CA 0.145 58.012 58.000 -0.221 0.000 1.225 314 F CB 0.111 38.958 39.000 -0.256 0.000 1.099 314 F HN 0.374 nan 8.300 nan 0.000 0.561 315 Y N 1.048 121.308 120.300 -0.067 0.000 2.571 315 Y HA 0.509 5.061 4.550 0.003 0.000 0.275 315 Y C 1.268 177.071 175.900 -0.161 0.000 1.179 315 Y CA -0.689 57.337 58.100 -0.124 0.000 1.242 315 Y CB -0.832 37.523 38.460 -0.175 0.000 1.126 315 Y HN 0.769 nan 8.280 nan 0.000 0.524 316 G N 1.350 110.013 108.800 -0.229 0.000 2.698 316 G HA2 -0.420 3.542 3.960 0.004 0.000 0.337 316 G HA3 -0.420 3.542 3.960 0.004 0.000 0.337 316 G C 0.731 175.538 174.900 -0.156 0.000 1.286 316 G CA 1.525 46.532 45.100 -0.155 0.000 1.000 316 G HN 0.974 nan 8.290 nan 0.000 0.547 317 S N -1.302 114.452 115.700 0.089 0.000 3.812 317 S HA -0.166 4.306 4.470 0.004 0.000 0.341 317 S C 0.494 175.455 174.600 0.601 0.000 1.057 317 S CA 1.028 59.404 58.200 0.293 0.000 1.015 317 S CB -1.676 61.683 63.200 0.264 0.000 0.893 317 S HN 1.682 nan 8.310 nan 0.000 0.476 318 S N 1.164 117.119 115.700 0.424 0.000 2.572 318 S HA 0.559 5.032 4.470 0.004 0.000 0.279 318 S C -0.025 174.828 174.600 0.422 0.000 1.341 318 S CA 0.059 58.508 58.200 0.415 0.000 1.043 318 S CB 0.330 63.683 63.200 0.255 0.000 0.887 318 S HN 0.724 nan 8.310 nan 0.000 0.516 319 Y N -1.576 118.869 120.300 0.242 0.000 2.744 319 Y HA 0.780 5.333 4.550 0.003 0.000 0.330 319 Y C -1.562 174.394 175.900 0.094 0.000 1.263 319 Y CA -1.462 56.729 58.100 0.152 0.000 1.065 319 Y CB 0.733 39.263 38.460 0.116 0.000 1.306 319 Y HN 0.291 nan 8.280 nan 0.000 0.459 320 V N 1.602 121.740 119.914 0.373 0.000 2.540 320 V HA 0.860 4.983 4.120 0.004 0.000 0.302 320 V C -0.346 175.921 176.094 0.288 0.000 1.035 320 V CA -0.476 61.956 62.300 0.219 0.000 0.873 320 V CB 1.234 33.173 31.823 0.193 0.000 0.992 320 V HN 1.087 nan 8.190 nan 0.000 0.428 321 A N 3.417 126.308 122.820 0.119 0.000 2.324 321 A HA 0.953 5.275 4.320 0.004 0.000 0.330 321 A C 0.042 177.502 177.584 -0.207 0.000 1.165 321 A CA -0.228 51.822 52.037 0.021 0.000 0.813 321 A CB 1.337 20.357 19.000 0.033 0.000 1.197 321 A HN 1.318 nan 8.150 nan 0.000 0.484 322 A N 2.721 125.320 122.820 -0.368 0.000 2.306 322 A HA 0.762 5.084 4.320 0.004 0.000 0.330 322 A C -2.022 175.267 177.584 -0.492 0.000 1.146 322 A CA -1.826 49.766 52.037 -0.741 0.000 0.827 322 A CB 0.567 19.131 19.000 -0.727 0.000 1.178 322 A HN 0.489 nan 8.150 nan 0.000 0.490 323 P HA -0.125 nan 4.420 nan 0.000 0.222 323 P C 0.428 177.720 177.300 -0.014 0.000 1.147 323 P CA 1.531 64.467 63.100 -0.273 0.000 0.790 323 P CB 0.111 31.617 31.700 -0.322 0.000 0.780 324 D N -2.078 118.285 120.400 -0.061 0.000 2.340 324 D HA 0.082 4.724 4.640 0.004 0.000 0.220 324 D C 1.449 177.912 176.300 0.272 0.000 1.039 324 D CA 0.694 54.720 54.000 0.044 0.000 0.866 324 D CB -0.627 40.112 40.800 -0.102 0.000 0.913 324 D HN 0.231 nan 8.370 nan 0.000 0.523 325 G N 0.203 109.106 108.800 0.171 0.000 2.201 325 G HA2 -0.247 3.716 3.960 0.004 0.000 0.212 325 G HA3 -0.247 3.716 3.960 0.004 0.000 0.212 325 G C 0.391 175.350 174.900 0.099 0.000 0.994 325 G CA 0.234 45.421 45.100 0.145 0.000 0.644 325 G HN 0.737 nan 8.290 nan 0.000 0.508 326 S N -0.097 115.683 115.700 0.134 0.000 2.632 326 S HA 0.801 5.273 4.470 0.004 0.000 0.267 326 S C 0.087 174.849 174.600 0.269 0.000 1.276 326 S CA 0.402 58.739 58.200 0.228 0.000 0.998 326 S CB 1.643 65.056 63.200 0.355 0.000 0.953 326 S HN 1.464 nan 8.310 nan 0.000 0.547 327 R N -0.633 120.068 120.500 0.334 0.000 2.643 327 R HA 0.516 4.858 4.340 0.004 0.000 0.269 327 R C -1.228 175.275 176.300 0.338 0.000 1.037 327 R CA -0.705 55.593 56.100 0.330 0.000 0.894 327 R CB 0.523 30.831 30.300 0.013 0.000 1.238 327 R HN 0.477 nan 8.270 nan 0.000 0.459 328 T N 4.191 118.975 114.554 0.384 0.000 2.940 328 T HA 0.177 4.529 4.350 0.004 0.000 0.309 328 T C -2.130 172.558 174.700 -0.021 0.000 1.056 328 T CA -0.474 61.630 62.100 0.005 0.000 1.137 328 T CB 0.611 69.552 68.868 0.122 0.000 0.976 328 T HN 0.426 nan 8.240 nan 0.000 0.547 329 P HA 0.091 nan 4.420 nan 0.000 0.270 329 P C -0.367 177.016 177.300 0.137 0.000 1.221 329 P CA -0.124 63.020 63.100 0.072 0.000 0.788 329 P CB 0.412 32.055 31.700 -0.095 0.000 0.904 330 S N 0.221 116.068 115.700 0.245 0.000 2.617 330 S HA 0.310 4.783 4.470 0.004 0.000 0.269 330 S C 0.607 175.380 174.600 0.288 0.000 1.292 330 S CA -0.549 57.849 58.200 0.330 0.000 1.010 330 S CB -0.007 63.420 63.200 0.379 0.000 0.944 330 S HN 0.210 nan 8.310 nan 0.000 0.536 331 L N 0.971 122.372 121.223 0.297 0.000 2.540 331 L HA 0.300 4.642 4.340 0.004 0.000 0.215 331 L C 1.188 178.177 176.870 0.198 0.000 1.204 331 L CA -0.363 54.620 54.840 0.239 0.000 0.841 331 L CB 0.071 42.262 42.059 0.219 0.000 1.420 331 L HN 0.542 nan 8.230 nan 0.000 0.519 332 S N -0.740 115.056 115.700 0.159 0.000 2.584 332 S HA 0.062 4.534 4.470 0.004 0.000 0.270 332 S C 1.065 175.737 174.600 0.119 0.000 1.346 332 S CA -0.407 57.871 58.200 0.130 0.000 1.018 332 S CB 0.552 63.819 63.200 0.111 0.000 0.899 332 S HN 0.624 nan 8.310 nan 0.000 0.542 333 R N 1.044 121.608 120.500 0.106 0.000 2.276 333 R HA 0.162 4.504 4.340 0.004 0.000 0.196 333 R C -0.214 176.136 176.300 0.084 0.000 0.961 333 R CA 0.965 57.125 56.100 0.101 0.000 1.024 333 R CB -0.320 30.041 30.300 0.103 0.000 0.940 333 R HN 0.685 nan 8.270 nan 0.000 0.480 334 D N -0.727 119.719 120.400 0.078 0.000 2.497 334 D HA 0.110 4.752 4.640 0.004 0.000 0.256 334 D C -0.174 176.167 176.300 0.069 0.000 1.273 334 D CA -0.343 53.699 54.000 0.070 0.000 0.812 334 D CB 0.292 41.131 40.800 0.064 0.000 1.190 334 D HN -0.003 nan 8.370 nan 0.000 0.524 335 K N 0.765 121.212 120.400 0.078 0.000 2.316 335 K HA 0.303 4.625 4.320 0.004 0.000 0.251 335 K C -1.021 175.639 176.600 0.100 0.000 0.934 335 K CA -0.696 55.644 56.287 0.088 0.000 0.802 335 K CB 1.428 33.984 32.500 0.092 0.000 1.171 335 K HN -0.221 nan 8.250 nan 0.000 0.426 336 D N 1.082 121.548 120.400 0.109 0.000 2.548 336 D HA 0.151 4.794 4.640 0.004 0.000 0.231 336 D C 0.072 176.475 176.300 0.173 0.000 1.142 336 D CA 0.958 55.027 54.000 0.114 0.000 0.866 336 D CB 0.943 41.822 40.800 0.132 0.000 1.190 336 D HN 0.672 nan 8.370 nan 0.000 0.469 337 G N 0.076 108.955 108.800 0.132 0.000 2.742 337 G HA2 0.473 4.435 3.960 0.004 0.000 0.296 337 G HA3 0.473 4.435 3.960 0.004 0.000 0.296 337 G C -1.924 173.061 174.900 0.141 0.000 1.436 337 G CA -0.725 44.490 45.100 0.191 0.000 0.928 337 G HN 0.353 nan 8.290 nan 0.000 0.520 338 L N 1.812 123.166 121.223 0.218 0.000 2.319 338 L HA 0.753 5.095 4.340 0.004 0.000 0.281 338 L C -1.140 175.819 176.870 0.149 0.000 1.005 338 L CA -1.126 53.803 54.840 0.148 0.000 0.828 338 L CB 1.492 43.680 42.059 0.214 0.000 1.227 338 L HN 0.460 nan 8.230 nan 0.000 0.415 339 L N 6.876 128.182 121.223 0.137 0.000 2.265 339 L HA 0.584 4.926 4.340 0.004 0.000 0.289 339 L C -1.025 175.928 176.870 0.140 0.000 1.033 339 L CA -0.117 54.828 54.840 0.175 0.000 0.814 339 L CB 1.364 43.556 42.059 0.221 0.000 1.203 339 L HN 0.405 nan 8.230 nan 0.000 0.423 340 V N 6.234 126.217 119.914 0.114 0.000 2.347 340 V HA 0.567 4.689 4.120 0.004 0.000 0.280 340 V C -0.356 175.803 176.094 0.108 0.000 1.021 340 V CA -0.612 61.732 62.300 0.074 0.000 0.847 340 V CB 1.503 33.335 31.823 0.016 0.000 0.990 340 V HN 0.586 nan 8.190 nan 0.000 0.444 341 V N 4.922 124.912 119.914 0.127 0.000 2.638 341 V HA 0.654 4.776 4.120 0.004 0.000 0.306 341 V C -0.526 175.625 176.094 0.094 0.000 1.052 341 V CA -0.333 62.071 62.300 0.174 0.000 0.885 341 V CB 1.925 33.939 31.823 0.319 0.000 0.999 341 V HN 1.025 nan 8.190 nan 0.000 0.424 342 E N 5.850 126.103 120.200 0.089 0.000 2.191 342 E HA 0.727 5.079 4.350 0.004 0.000 0.278 342 E C -1.594 175.049 176.600 0.071 0.000 0.972 342 E CA -0.741 55.682 56.400 0.037 0.000 0.804 342 E CB 1.688 31.401 29.700 0.021 0.000 1.110 342 E HN 0.754 nan 8.360 nan 0.000 0.394 343 L N 1.341 122.550 121.223 -0.023 0.000 2.424 343 L HA 0.548 4.890 4.340 0.004 0.000 0.258 343 L C -0.846 176.000 176.870 -0.040 0.000 0.995 343 L CA -1.200 53.608 54.840 -0.053 0.000 0.821 343 L CB 1.551 43.294 42.059 -0.526 0.000 1.383 343 L HN 0.333 nan 8.230 nan 0.000 0.410 344 D N 1.043 121.481 120.400 0.064 0.000 2.317 344 D HA 0.345 4.987 4.640 0.004 0.000 0.234 344 D C 0.633 177.011 176.300 0.130 0.000 1.112 344 D CA -0.159 53.889 54.000 0.081 0.000 0.840 344 D CB 1.573 42.432 40.800 0.099 0.000 1.078 344 D HN 0.710 nan 8.370 nan 0.000 0.486 345 L N 3.450 124.728 121.223 0.092 0.000 2.450 345 L HA -0.111 4.231 4.340 0.004 0.000 0.224 345 L C 1.636 178.608 176.870 0.170 0.000 1.149 345 L CA 0.377 55.310 54.840 0.154 0.000 0.816 345 L CB -0.234 41.887 42.059 0.103 0.000 0.932 345 L HN 0.380 nan 8.230 nan 0.000 0.449 346 N N -0.156 118.619 118.700 0.126 0.000 2.459 346 N HA -0.118 4.624 4.740 0.004 0.000 0.181 346 N C 1.739 177.300 175.510 0.085 0.000 1.046 346 N CA 0.611 53.716 53.050 0.090 0.000 0.904 346 N CB -0.054 38.469 38.487 0.060 0.000 0.964 346 N HN 0.207 nan 8.380 nan 0.000 0.444 347 L N 0.949 122.248 121.223 0.127 0.000 2.187 347 L HA -0.128 4.214 4.340 0.004 0.000 0.213 347 L C 1.892 178.771 176.870 0.015 0.000 1.100 347 L CA 1.188 56.072 54.840 0.073 0.000 0.765 347 L CB -0.633 41.503 42.059 0.128 0.000 0.904 347 L HN 0.137 nan 8.230 nan 0.000 0.437 348 C N -0.814 118.528 119.300 0.070 0.000 2.491 348 C HA -0.187 4.276 4.460 0.004 0.000 0.283 348 C C 2.817 177.821 174.990 0.023 0.000 1.238 348 C CA 1.106 60.148 59.018 0.042 0.000 1.735 348 C CB -1.141 26.672 27.740 0.123 0.000 2.080 348 C HN 0.594 nan 8.230 nan 0.000 0.463 349 R N 0.714 121.238 120.500 0.040 0.000 2.103 349 R HA -0.220 4.122 4.340 0.004 0.000 0.242 349 R C 2.266 178.564 176.300 -0.003 0.000 1.142 349 R CA 1.881 57.995 56.100 0.023 0.000 0.960 349 R CB -0.400 29.919 30.300 0.030 0.000 0.858 349 R HN 0.648 nan 8.270 nan 0.000 0.439 350 Q N -0.458 119.333 119.800 -0.016 0.000 2.061 350 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 350 Q C 2.180 178.132 176.000 -0.079 0.000 0.984 350 Q CA 1.942 57.717 55.803 -0.047 0.000 0.846 350 Q CB -0.008 28.693 28.738 -0.061 0.000 0.902 350 Q HN 0.210 nan 8.270 nan 0.000 0.421 351 V N 1.066 120.914 119.914 -0.110 0.000 2.358 351 V HA -0.264 3.858 4.120 0.004 0.000 0.246 351 V C 1.978 178.004 176.094 -0.113 0.000 1.047 351 V CA 1.744 63.934 62.300 -0.183 0.000 1.035 351 V CB -0.361 31.349 31.823 -0.188 0.000 0.658 351 V HN 0.316 nan 8.190 nan 0.000 0.452 352 K N -0.340 120.030 120.400 -0.050 0.000 2.152 352 K HA -0.222 4.100 4.320 0.004 0.000 0.206 352 K C 1.785 178.364 176.600 -0.035 0.000 1.048 352 K CA 1.764 58.034 56.287 -0.029 0.000 0.933 352 K CB -0.252 32.251 32.500 0.006 0.000 0.721 352 K HN 0.442 nan 8.250 nan 0.000 0.447 353 D N -0.239 120.148 120.400 -0.021 0.000 2.194 353 D HA -0.089 4.554 4.640 0.004 0.000 0.204 353 D C 1.470 177.780 176.300 0.017 0.000 0.964 353 D CA 0.691 54.691 54.000 -0.001 0.000 0.846 353 D CB -0.015 40.792 40.800 0.010 0.000 0.962 353 D HN 0.069 nan 8.370 nan 0.000 0.490 354 F N -0.545 119.294 119.950 -0.184 0.000 2.179 354 F HA -0.006 4.523 4.527 0.004 0.000 0.292 354 F C 1.679 177.372 175.800 -0.177 0.000 1.089 354 F CA 0.810 58.674 58.000 -0.226 0.000 1.295 354 F CB -0.126 38.658 39.000 -0.360 0.000 1.041 354 F HN -0.073 nan 8.300 nan 0.000 0.487 355 W N 0.980 121.986 121.300 -0.490 0.000 2.576 355 W HA 0.273 4.935 4.660 0.004 0.000 0.270 355 W C 1.831 177.993 176.519 -0.594 0.000 1.255 355 W CA 1.355 58.244 57.345 -0.760 0.000 1.314 355 W CB -1.334 27.426 29.460 -1.166 0.000 1.101 355 W HN 0.273 nan 8.180 nan 0.000 0.595 356 G N 0.501 109.197 108.800 -0.173 0.000 2.273 356 G HA2 -0.347 3.616 3.960 0.004 0.000 0.280 356 G HA3 -0.347 3.616 3.960 0.004 0.000 0.280 356 G C 0.713 175.641 174.900 0.046 0.000 1.047 356 G CA 0.286 45.348 45.100 -0.063 0.000 0.869 356 G HN 0.336 nan 8.290 nan 0.000 0.502 357 F N -0.301 119.662 119.950 0.023 0.000 2.171 357 F HA -0.125 4.404 4.527 0.004 0.000 0.300 357 F C 2.862 178.636 175.800 -0.044 0.000 1.090 357 F CA 1.185 59.163 58.000 -0.037 0.000 1.293 357 F CB -0.092 38.872 39.000 -0.061 0.000 1.013 357 F HN 0.200 nan 8.300 nan 0.000 0.486 358 R N 0.683 121.279 120.500 0.159 0.000 2.153 358 R HA -0.072 4.270 4.340 0.004 0.000 0.218 358 R C 1.897 178.227 176.300 0.050 0.000 1.072 358 R CA 1.306 57.451 56.100 0.074 0.000 0.990 358 R CB -0.951 29.380 30.300 0.051 0.000 0.889 358 R HN 0.458 nan 8.270 nan 0.000 0.452 359 M N 0.186 119.816 119.600 0.050 0.000 2.557 359 M HA 0.037 4.520 4.480 0.004 0.000 0.259 359 M C 1.204 177.526 176.300 0.036 0.000 1.086 359 M CA 1.751 57.071 55.300 0.033 0.000 1.096 359 M CB -0.178 32.434 32.600 0.021 0.000 1.424 359 M HN -0.067 nan 8.290 nan 0.000 0.488 360 T N -3.791 110.795 114.554 0.053 0.000 3.132 360 T HA 0.280 4.633 4.350 0.004 0.000 0.274 360 T C 1.385 176.113 174.700 0.046 0.000 1.011 360 T CA -0.354 61.775 62.100 0.049 0.000 0.899 360 T CB -0.015 68.890 68.868 0.061 0.000 1.089 360 T HN 0.488 nan 8.240 nan 0.000 0.543 361 Q N 1.521 121.343 119.800 0.036 0.000 2.167 361 Q HA 0.082 4.424 4.340 0.004 0.000 0.202 361 Q C 0.336 176.390 176.000 0.091 0.000 0.970 361 Q CA 0.485 56.295 55.803 0.012 0.000 0.855 361 Q CB -0.143 28.582 28.738 -0.021 0.000 0.911 361 Q HN 0.521 nan 8.270 nan 0.000 0.438 362 R N -0.844 119.708 120.500 0.086 0.000 3.336 362 R HA -0.187 4.155 4.340 0.004 0.000 0.260 362 R C 0.791 177.181 176.300 0.150 0.000 1.032 362 R CA 0.196 56.353 56.100 0.095 0.000 0.693 362 R CB -2.462 27.886 30.300 0.081 0.000 1.134 362 R HN 0.123 nan 8.270 nan 0.000 0.433 363 V N -0.367 119.600 119.914 0.088 0.000 2.332 363 V HA -0.207 3.916 4.120 0.004 0.000 0.248 363 V C -0.471 175.633 176.094 0.018 0.000 1.055 363 V CA 2.119 64.458 62.300 0.065 0.000 1.038 363 V CB -0.881 30.945 31.823 0.005 0.000 0.651 363 V HN 0.297 nan 8.190 nan 0.000 0.450 364 P HA -0.205 nan 4.420 nan 0.000 0.216 364 P C 1.963 179.210 177.300 -0.089 0.000 1.154 364 P CA 1.463 64.538 63.100 -0.042 0.000 0.865 364 P CB -0.096 31.583 31.700 -0.035 0.000 0.789 365 L N -2.221 118.924 121.223 -0.130 0.000 2.056 365 L HA -0.137 4.206 4.340 0.004 0.000 0.207 365 L C 2.232 178.861 176.870 -0.402 0.000 1.078 365 L CA 1.779 56.462 54.840 -0.262 0.000 0.749 365 L CB -1.114 40.743 42.059 -0.338 0.000 0.901 365 L HN -0.079 nan 8.230 nan 0.000 0.433 366 Y N -0.622 119.483 120.300 -0.324 0.000 2.373 366 Y HA -0.020 4.532 4.550 0.004 0.000 0.293 366 Y C 2.511 177.992 175.900 -0.698 0.000 1.129 366 Y CA 0.923 58.628 58.100 -0.658 0.000 1.226 366 Y CB -0.575 37.471 38.460 -0.690 0.000 1.000 366 Y HN 0.309 nan 8.280 nan 0.000 0.549 367 A N -0.007 122.690 122.820 -0.205 0.000 1.902 367 A HA -0.175 4.147 4.320 0.004 0.000 0.217 367 A C 2.150 179.684 177.584 -0.083 0.000 1.181 367 A CA 1.716 53.691 52.037 -0.102 0.000 0.623 367 A CB -0.355 18.616 19.000 -0.049 0.000 0.818 367 A HN 0.274 nan 8.150 nan 0.000 0.443 368 E N 0.101 120.232 120.200 -0.116 0.000 2.046 368 E HA -0.077 4.275 4.350 0.004 0.000 0.190 368 E C 2.426 178.983 176.600 -0.072 0.000 0.982 368 E CA 1.283 57.634 56.400 -0.082 0.000 0.800 368 E CB -0.360 29.286 29.700 -0.090 0.000 0.756 368 E HN 0.532 nan 8.360 nan 0.000 0.449 369 S N 0.297 115.910 115.700 -0.145 0.000 2.383 369 S HA -0.074 4.398 4.470 0.004 0.000 0.229 369 S C 1.844 176.507 174.600 0.105 0.000 1.030 369 S CA 0.921 59.078 58.200 -0.072 0.000 1.002 369 S CB -0.346 62.740 63.200 -0.189 0.000 0.829 369 S HN 0.299 nan 8.310 nan 0.000 0.467 370 F N 1.435 121.362 119.950 -0.038 0.000 2.293 370 F HA 0.010 4.540 4.527 0.004 0.000 0.297 370 F C 2.489 178.221 175.800 -0.113 0.000 1.089 370 F CA 0.464 58.422 58.000 -0.070 0.000 1.377 370 F CB -0.102 38.887 39.000 -0.017 0.000 1.051 370 F HN 0.155 nan 8.300 nan 0.000 0.511 371 K N 1.113 121.571 120.400 0.097 0.000 2.026 371 K HA -0.191 4.132 4.320 0.004 0.000 0.208 371 K C 2.055 178.634 176.600 -0.036 0.000 1.048 371 K CA 1.214 57.511 56.287 0.016 0.000 0.929 371 K CB 0.013 32.520 32.500 0.010 0.000 0.713 371 K HN -0.000 nan 8.250 nan 0.000 0.439 372 K N 0.427 120.810 120.400 -0.029 0.000 2.032 372 K HA -0.131 4.191 4.320 0.004 0.000 0.209 372 K C 2.161 178.625 176.600 -0.227 0.000 1.048 372 K CA 1.460 57.731 56.287 -0.026 0.000 0.927 372 K CB -0.523 32.013 32.500 0.060 0.000 0.712 372 K HN 0.294 nan 8.250 nan 0.000 0.441 373 A N 1.577 124.100 122.820 -0.494 0.000 1.972 373 A HA -0.140 4.183 4.320 0.004 0.000 0.219 373 A C 2.260 179.396 177.584 -0.746 0.000 1.169 373 A CA 2.142 53.423 52.037 -1.259 0.000 0.635 373 A CB -0.482 18.042 19.000 -0.794 0.000 0.810 373 A HN 0.443 nan 8.150 nan 0.000 0.446 374 S N -0.504 114.989 115.700 -0.345 0.000 2.527 374 S HA 0.069 4.541 4.470 0.004 0.000 0.222 374 S C 0.529 175.007 174.600 -0.203 0.000 0.985 374 S CA 0.003 58.070 58.200 -0.221 0.000 0.921 374 S CB -0.199 62.915 63.200 -0.143 0.000 0.772 374 S HN 0.612 nan 8.310 nan 0.000 0.529 375 E N 0.627 120.733 120.200 -0.157 0.000 2.392 375 E HA 0.153 4.506 4.350 0.004 0.000 0.259 375 E C 0.773 177.341 176.600 -0.054 0.000 1.108 375 E CA -0.349 55.985 56.400 -0.111 0.000 0.916 375 E CB 0.337 30.037 29.700 -0.001 0.000 0.989 375 E HN 0.330 nan 8.360 nan 0.000 0.432 376 H N 1.410 120.525 119.070 0.075 0.000 2.326 376 H HA -0.052 4.506 4.556 0.004 0.000 0.301 376 H C 1.731 177.126 175.328 0.111 0.000 1.081 376 H CA 1.384 57.481 56.048 0.083 0.000 1.334 376 H CB -0.221 29.574 29.762 0.055 0.000 1.385 376 H HN 0.672 nan 8.280 nan 0.000 0.504 377 G N 0.505 109.442 108.800 0.229 0.000 3.234 377 G HA2 -0.085 3.877 3.960 0.004 0.000 0.221 377 G HA3 -0.085 3.877 3.960 0.004 0.000 0.221 377 G C 0.040 175.049 174.900 0.182 0.000 1.229 377 G CA -0.454 44.746 45.100 0.166 0.000 0.909 377 G HN 0.101 nan 8.290 nan 0.000 0.510 378 F N 1.400 121.380 119.950 0.050 0.000 2.571 378 F HA 0.311 4.840 4.527 0.004 0.000 0.384 378 F C 0.604 176.424 175.800 0.033 0.000 1.058 378 F CA -0.905 57.116 58.000 0.035 0.000 1.200 378 F CB 0.613 39.630 39.000 0.029 0.000 1.077 378 F HN -0.032 nan 8.300 nan 0.000 0.558 379 K N 8.596 128.730 120.400 -0.444 0.000 2.464 379 K HA 0.426 4.748 4.320 0.004 0.000 0.252 379 K C -2.543 173.612 176.600 -0.742 0.000 1.000 379 K CA -1.960 54.033 56.287 -0.490 0.000 0.951 379 K CB 0.695 33.084 32.500 -0.185 0.000 1.183 379 K HN 0.352 nan 8.250 nan 0.000 0.445 380 P HA -0.108 nan 4.420 nan 0.000 0.267 380 P C -0.983 176.183 177.300 -0.223 0.000 1.201 380 P CA -0.086 62.647 63.100 -0.612 0.000 0.775 380 P CB 0.515 32.001 31.700 -0.356 0.000 0.854 381 Q N 2.101 121.863 119.800 -0.063 0.000 3.026 381 Q HA 0.192 4.534 4.340 0.004 0.000 0.258 381 Q C -0.765 175.223 176.000 -0.018 0.000 1.388 381 Q CA -0.080 55.712 55.803 -0.019 0.000 1.000 381 Q CB -0.876 27.881 28.738 0.031 0.000 1.634 381 Q HN 0.393 nan 8.270 nan 0.000 0.571 382 I N 3.345 123.889 120.570 -0.042 0.000 2.336 382 I HA 0.327 4.499 4.170 0.004 0.000 0.292 382 I C -0.183 175.919 176.117 -0.025 0.000 0.991 382 I CA -0.709 60.573 61.300 -0.030 0.000 1.227 382 I CB 1.418 39.394 38.000 -0.041 0.000 1.366 382 I HN 0.319 nan 8.210 nan 0.000 0.466 383 I N 6.234 126.795 120.570 -0.015 0.000 2.321 383 I HA 0.373 4.546 4.170 0.004 0.000 0.291 383 I C 0.041 176.151 176.117 -0.012 0.000 0.998 383 I CA -0.660 60.632 61.300 -0.013 0.000 1.227 383 I CB 0.894 38.888 38.000 -0.010 0.000 1.368 383 I HN 0.537 nan 8.210 nan 0.000 0.466 384 K N 4.213 124.605 120.400 -0.014 0.000 2.106 384 K HA 0.332 4.654 4.320 0.004 0.000 0.246 384 K C -0.248 176.346 176.600 -0.010 0.000 0.987 384 K CA -0.749 55.531 56.287 -0.012 0.000 0.904 384 K CB 1.410 33.901 32.500 -0.014 0.000 1.071 384 K HN 0.520 nan 8.250 nan 0.000 0.453 385 E N 0.875 121.071 120.200 -0.008 0.000 2.316 385 E HA 0.024 4.377 4.350 0.004 0.000 0.275 385 E C -0.557 176.039 176.600 -0.007 0.000 1.029 385 E CA -0.084 56.312 56.400 -0.007 0.000 0.871 385 E CB 1.040 30.737 29.700 -0.006 0.000 1.022 385 E HN 0.360 nan 8.360 nan 0.000 0.418 386 T N 0.000 114.550 114.554 -0.007 0.000 3.816 386 T HA 0.000 4.352 4.350 0.004 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