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 1eah_1_1 DATA FIRST_RESID 24 DATA SEQUENCE ANNLPDTQSS GPAHSKETPA LTAVETGATN PLVPSDTVQT RHVIQKRTRS DATA SEQUENCE ESTVESFFAR GACVAIIEVD NDXXXXXXSK LFSVWKITYK DTVQLRRKLE DATA SEQUENCE FFTYSRFDME FTFVVTSNYT DANNGHALNQ VYQIMYIPPG APIPGKWNDY DATA SEQUENCE TWQTSSNPSV FYTYGAPPAR ISVPYVGIAN AYSHFYDGFA KVPLAGQAST DATA SEQUENCE EGDSLYGAAS LNDFGSLAVR VVNDHNPTKL TSKIRVYMKP KHVRVWCPRP DATA SEQUENCE PRAVPYYGPG VDYKDGLAPL PGKGLTTY 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.577 177.584 -0.012 0.000 1.274 24 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 24 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 25 N N -0.078 118.615 118.700 -0.013 0.000 3.124 25 N HA 0.409 5.149 4.740 0.000 0.000 0.350 25 N C -0.265 175.239 175.510 -0.010 0.000 1.411 25 N CA -1.034 52.010 53.050 -0.010 0.000 0.729 25 N CB 0.386 38.868 38.487 -0.008 0.000 1.379 25 N HN 0.329 nan 8.380 nan 0.000 0.599 26 N N 0.501 119.196 118.700 -0.008 0.000 2.371 26 N HA 0.182 4.922 4.740 0.000 0.000 0.243 26 N C -0.868 174.637 175.510 -0.008 0.000 1.287 26 N CA 0.343 53.389 53.050 -0.008 0.000 0.911 26 N CB 0.566 39.050 38.487 -0.005 0.000 1.142 26 N HN 0.269 nan 8.380 nan 0.000 0.451 27 L N 1.201 122.418 121.223 -0.009 0.000 2.330 27 L HA 0.497 4.837 4.340 0.000 0.000 0.271 27 L C -1.970 174.898 176.870 -0.005 0.000 1.013 27 L CA -1.878 52.958 54.840 -0.008 0.000 0.816 27 L CB 1.575 43.627 42.059 -0.012 0.000 1.287 27 L HN 0.309 nan 8.230 nan 0.000 0.435 28 P HA 0.128 nan 4.420 nan 0.000 0.274 28 P C -1.238 176.065 177.300 0.005 0.000 1.231 28 P CA -0.466 62.638 63.100 0.007 0.000 0.790 28 P CB 0.809 32.516 31.700 0.011 0.000 0.951 29 D N 0.353 120.763 120.400 0.017 0.000 2.357 29 D HA 0.168 4.808 4.640 0.000 0.000 0.242 29 D C 0.149 176.465 176.300 0.027 0.000 1.153 29 D CA 0.444 54.447 54.000 0.005 0.000 0.918 29 D CB 0.155 40.986 40.800 0.053 0.000 1.181 29 D HN 0.199 nan 8.370 nan 0.000 0.435 30 T N 2.611 117.165 114.554 0.001 0.000 2.771 30 T HA 0.219 4.569 4.350 0.000 0.000 0.291 30 T C 0.129 174.913 174.700 0.141 0.000 0.954 30 T CA -0.764 61.358 62.100 0.035 0.000 1.045 30 T CB 0.881 69.749 68.868 -0.001 0.000 0.917 30 T HN 0.069 nan 8.240 nan 0.000 0.484 31 Q N 1.864 121.747 119.800 0.139 0.000 2.222 31 Q HA 0.397 4.737 4.340 0.000 0.000 0.252 31 Q C 0.263 176.329 176.000 0.109 0.000 0.926 31 Q CA -0.531 55.372 55.803 0.168 0.000 0.899 31 Q CB 1.421 30.203 28.738 0.074 0.000 1.250 31 Q HN 0.828 nan 8.270 nan 0.000 0.441 32 S N 0.232 115.990 115.700 0.097 0.000 2.562 32 S HA 0.356 4.826 4.470 0.000 0.000 0.281 32 S C 0.089 174.709 174.600 0.033 0.000 1.333 32 S CA -0.581 57.657 58.200 0.063 0.000 1.052 32 S CB 0.961 64.193 63.200 0.053 0.000 0.884 32 S HN 0.480 nan 8.310 nan 0.000 0.506 33 S N 1.470 117.187 115.700 0.028 0.000 2.571 33 S HA 0.711 5.182 4.470 0.000 0.000 0.284 33 S C 0.184 174.794 174.600 0.018 0.000 1.128 33 S CA -0.300 57.912 58.200 0.020 0.000 0.970 33 S CB 0.913 64.125 63.200 0.021 0.000 1.039 33 S HN 1.135 nan 8.310 nan 0.000 0.485 34 G N 3.142 111.951 108.800 0.015 0.000 2.606 34 G HA2 0.695 4.655 3.960 0.000 0.000 0.262 34 G HA3 0.695 4.655 3.960 0.000 0.000 0.262 34 G C -2.652 172.259 174.900 0.018 0.000 1.394 34 G CA -1.385 43.724 45.100 0.015 0.000 1.044 34 G HN 0.619 nan 8.290 nan 0.000 0.553 35 P HA 0.477 nan 4.420 nan 0.000 0.274 35 P C -0.830 176.491 177.300 0.036 0.000 1.246 35 P CA 0.018 63.135 63.100 0.027 0.000 0.795 35 P CB 1.535 33.254 31.700 0.031 0.000 1.006 36 A N 0.603 123.450 122.820 0.044 0.000 2.539 36 A HA 0.591 4.911 4.320 0.000 0.000 0.296 36 A C -1.422 176.223 177.584 0.101 0.000 1.073 36 A CA -0.483 51.589 52.037 0.059 0.000 0.700 36 A CB 1.121 20.142 19.000 0.035 0.000 1.296 36 A HN 0.809 nan 8.150 nan 0.000 0.405 37 H N 0.435 119.506 119.070 0.002 0.000 2.809 37 H HA 0.513 5.069 4.556 0.000 0.000 0.268 37 H C -0.572 174.757 175.328 0.002 0.000 1.403 37 H CA 0.506 56.555 56.048 0.002 0.000 1.564 37 H CB 0.511 30.274 29.762 0.002 0.000 1.834 37 H HN 1.008 nan 8.280 nan 0.000 0.613 38 S N 1.918 117.692 115.700 0.124 0.000 2.720 38 S HA 0.357 4.827 4.470 0.000 0.000 0.287 38 S C 0.206 174.839 174.600 0.054 0.000 1.168 38 S CA -1.141 57.120 58.200 0.101 0.000 0.832 38 S CB 2.039 65.276 63.200 0.062 0.000 1.166 38 S HN 0.472 nan 8.310 nan 0.000 0.493 39 K N 0.244 120.671 120.400 0.045 0.000 2.444 39 K HA 0.182 4.502 4.320 0.000 0.000 0.193 39 K C -0.354 176.255 176.600 0.016 0.000 1.024 39 K CA 0.302 56.605 56.287 0.027 0.000 1.077 39 K CB 0.059 32.576 32.500 0.028 0.000 0.833 39 K HN 0.576 nan 8.250 nan 0.000 0.517 40 E N 1.790 122.000 120.200 0.016 0.000 2.167 40 E HA 0.045 4.395 4.350 0.000 0.000 0.284 40 E C -0.367 176.237 176.600 0.006 0.000 1.016 40 E CA -0.143 56.264 56.400 0.011 0.000 0.817 40 E CB 1.075 30.783 29.700 0.013 0.000 1.080 40 E HN 0.023 nan 8.360 nan 0.000 0.397 41 T N 0.473 115.029 114.554 0.002 0.000 3.250 41 T HA 0.247 4.597 4.350 0.000 0.000 0.391 41 T C -1.689 173.011 174.700 -0.000 0.000 1.502 41 T CA -1.729 60.370 62.100 -0.002 0.000 1.320 41 T CB 0.968 69.832 68.868 -0.006 0.000 1.102 41 T HN 0.212 nan 8.240 nan 0.000 0.610 42 P HA 0.054 nan 4.420 nan 0.000 0.226 42 P C 1.571 178.872 177.300 0.001 0.000 1.153 42 P CA 0.465 63.567 63.100 0.003 0.000 0.777 42 P CB 0.039 31.742 31.700 0.004 0.000 0.794 43 A N 0.046 122.865 122.820 -0.001 0.000 1.969 43 A HA -0.002 4.318 4.320 0.000 0.000 0.218 43 A C 1.498 179.080 177.584 -0.002 0.000 1.169 43 A CA 0.619 52.655 52.037 -0.002 0.000 0.635 43 A CB -0.921 18.077 19.000 -0.004 0.000 0.810 43 A HN 0.179 nan 8.150 nan 0.000 0.445 44 L N -0.477 120.745 121.223 -0.002 0.000 2.350 44 L HA 0.500 4.840 4.340 0.000 0.000 0.275 44 L C 0.483 177.353 176.870 -0.000 0.000 1.099 44 L CA -0.221 54.617 54.840 -0.002 0.000 0.808 44 L CB 1.580 43.637 42.059 -0.003 0.000 1.149 44 L HN 0.298 nan 8.230 nan 0.000 0.442 45 T N 1.205 115.759 114.554 0.000 0.000 2.637 45 T HA 0.751 5.101 4.350 0.000 0.000 0.303 45 T C -1.989 172.712 174.700 0.001 0.000 1.288 45 T CA -0.067 62.034 62.100 0.002 0.000 1.040 45 T CB 1.708 70.577 68.868 0.002 0.000 1.644 45 T HN 0.628 nan 8.240 nan 0.000 0.480 46 A N 1.639 124.461 122.820 0.002 0.000 2.768 46 A HA 0.543 4.863 4.320 0.000 0.000 0.298 46 A C 0.878 178.464 177.584 0.003 0.000 1.159 46 A CA 0.059 52.098 52.037 0.002 0.000 0.783 46 A CB 0.254 19.256 19.000 0.003 0.000 1.333 46 A HN 1.480 nan 8.150 nan 0.000 0.412 47 V N 0.096 120.011 119.914 0.002 0.000 3.241 47 V HA -0.101 4.019 4.120 0.000 0.000 0.269 47 V C 1.381 177.477 176.094 0.004 0.000 1.151 47 V CA 2.226 64.528 62.300 0.003 0.000 1.158 47 V CB -0.852 30.972 31.823 0.002 0.000 0.764 47 V HN 0.723 nan 8.190 nan 0.000 0.508 48 E N 1.943 122.145 120.200 0.003 0.000 2.204 48 E HA -0.139 4.211 4.350 0.000 0.000 0.195 48 E C 2.388 178.991 176.600 0.005 0.000 0.990 48 E CA 1.810 58.212 56.400 0.004 0.000 0.821 48 E CB -0.571 29.131 29.700 0.003 0.000 0.750 48 E HN 0.946 nan 8.360 nan 0.000 0.477 49 T N -3.248 111.310 114.554 0.006 0.000 2.881 49 T HA -0.033 4.317 4.350 0.000 0.000 0.270 49 T C 1.754 176.460 174.700 0.009 0.000 1.068 49 T CA 0.920 63.025 62.100 0.008 0.000 1.131 49 T CB -0.169 68.704 68.868 0.008 0.000 0.871 49 T HN 0.312 nan 8.240 nan 0.000 0.479 50 G N 0.719 109.524 108.800 0.009 0.000 2.159 50 G HA2 0.110 4.070 3.960 0.000 0.000 0.227 50 G HA3 0.110 4.070 3.960 0.000 0.000 0.227 50 G C 0.129 175.036 174.900 0.012 0.000 0.986 50 G CA -0.136 44.970 45.100 0.010 0.000 0.651 50 G HN 1.177 nan 8.290 nan 0.000 0.523 51 A N -0.345 122.481 122.820 0.011 0.000 2.311 51 A HA 0.888 5.208 4.320 0.000 0.000 0.334 51 A C 0.250 177.840 177.584 0.009 0.000 1.139 51 A CA 0.351 52.395 52.037 0.011 0.000 0.830 51 A CB 1.193 20.199 19.000 0.011 0.000 1.234 51 A HN 0.644 nan 8.150 nan 0.000 0.483 52 T N 1.794 116.354 114.554 0.010 0.000 2.795 52 T HA 0.256 4.606 4.350 0.000 0.000 0.282 52 T C 0.092 174.797 174.700 0.007 0.000 0.980 52 T CA -0.344 61.761 62.100 0.008 0.000 1.012 52 T CB 0.517 69.390 68.868 0.008 0.000 0.936 52 T HN 0.605 nan 8.240 nan 0.000 0.457 53 N N 4.751 123.454 118.700 0.006 0.000 2.427 53 N HA 0.119 4.859 4.740 0.000 0.000 0.269 53 N C -1.672 173.842 175.510 0.006 0.000 1.235 53 N CA -1.709 51.344 53.050 0.006 0.000 0.934 53 N CB 0.628 39.117 38.487 0.004 0.000 1.121 53 N HN 0.335 nan 8.380 nan 0.000 0.480 54 P HA 0.066 nan 4.420 nan 0.000 0.237 54 P C -0.326 176.978 177.300 0.006 0.000 1.723 54 P CA 0.079 63.183 63.100 0.006 0.000 0.882 54 P CB -0.172 31.532 31.700 0.007 0.000 1.810 55 L N 0.741 121.968 121.223 0.005 0.000 2.439 55 L HA 0.390 4.730 4.340 0.000 0.000 0.261 55 L C 0.917 177.790 176.870 0.005 0.000 1.153 55 L CA -0.793 54.051 54.840 0.005 0.000 0.808 55 L CB 1.238 43.300 42.059 0.005 0.000 1.126 55 L HN -0.019 nan 8.230 nan 0.000 0.460 56 V N -1.002 118.916 119.914 0.006 0.000 3.074 56 V HA 0.413 4.533 4.120 0.000 0.000 0.314 56 V C -2.257 173.841 176.094 0.007 0.000 1.117 56 V CA -1.679 60.625 62.300 0.007 0.000 1.014 56 V CB 1.336 33.164 31.823 0.009 0.000 1.057 56 V HN 0.460 nan 8.190 nan 0.000 0.438 57 P HA -0.185 nan 4.420 nan 0.000 0.216 57 P C 1.788 179.094 177.300 0.009 0.000 1.157 57 P CA 2.526 65.629 63.100 0.006 0.000 0.880 57 P CB -0.011 31.692 31.700 0.005 0.000 0.791 58 S N -1.727 113.980 115.700 0.012 0.000 2.537 58 S HA -0.147 4.323 4.470 0.000 0.000 0.240 58 S C 1.464 176.072 174.600 0.012 0.000 0.981 58 S CA 1.149 59.358 58.200 0.015 0.000 0.948 58 S CB -0.951 62.261 63.200 0.020 0.000 0.759 58 S HN 0.144 nan 8.310 nan 0.000 0.531 59 D N 1.974 122.379 120.400 0.010 0.000 2.213 59 D HA 0.002 4.642 4.640 0.000 0.000 0.205 59 D C 1.914 178.217 176.300 0.006 0.000 0.961 59 D CA 1.795 55.800 54.000 0.008 0.000 0.853 59 D CB -0.096 40.708 40.800 0.007 0.000 0.967 59 D HN 0.752 nan 8.370 nan 0.000 0.496 60 T N -2.375 112.182 114.554 0.005 0.000 3.003 60 T HA 0.295 4.645 4.350 0.000 0.000 0.261 60 T C 0.598 175.300 174.700 0.004 0.000 1.003 60 T CA -0.260 61.842 62.100 0.003 0.000 0.917 60 T CB 0.242 69.111 68.868 0.002 0.000 1.084 60 T HN -0.012 nan 8.240 nan 0.000 0.522 61 V N -1.975 117.943 119.914 0.006 0.000 3.181 61 V HA 0.594 4.714 4.120 0.000 0.000 0.308 61 V C -1.636 174.463 176.094 0.010 0.000 1.214 61 V CA -1.445 60.859 62.300 0.007 0.000 1.053 61 V CB 2.056 33.882 31.823 0.005 0.000 1.069 61 V HN 0.145 nan 8.190 nan 0.000 0.441 62 Q N 1.831 121.637 119.800 0.010 0.000 2.288 62 Q HA 0.553 4.893 4.340 0.000 0.000 0.258 62 Q C -0.068 175.940 176.000 0.014 0.000 0.957 62 Q CA -0.050 55.760 55.803 0.013 0.000 0.919 62 Q CB 1.459 30.205 28.738 0.013 0.000 1.185 62 Q HN 1.013 nan 8.270 nan 0.000 0.408 63 T N -0.255 114.310 114.554 0.019 0.000 2.942 63 T HA 0.715 5.065 4.350 0.000 0.000 0.289 63 T C -0.194 174.525 174.700 0.032 0.000 1.044 63 T CA -1.137 60.976 62.100 0.022 0.000 1.023 63 T CB 1.642 70.525 68.868 0.024 0.000 1.123 63 T HN 0.679 nan 8.240 nan 0.000 0.512 64 R N -0.297 120.224 120.500 0.035 0.000 2.797 64 R HA 0.479 4.819 4.340 0.000 0.000 0.251 64 R C -0.297 176.056 176.300 0.088 0.000 1.107 64 R CA -1.032 55.100 56.100 0.052 0.000 1.084 64 R CB 0.710 31.029 30.300 0.032 0.000 1.205 64 R HN 0.842 nan 8.270 nan 0.000 0.515 65 H N 0.685 119.754 119.070 -0.000 0.000 2.620 65 H HA 0.323 4.879 4.556 0.000 0.000 0.313 65 H C -1.217 174.110 175.328 -0.001 0.000 1.075 65 H CA -0.530 55.517 56.048 -0.001 0.000 1.397 65 H CB 1.099 30.860 29.762 -0.000 0.000 1.446 65 H HN 0.250 nan 8.280 nan 0.000 0.493 66 V N 7.855 127.543 119.914 -0.377 0.000 2.531 66 V HA 0.193 4.314 4.120 0.000 0.000 0.301 66 V C 0.295 176.132 176.094 -0.430 0.000 1.034 66 V CA -0.772 61.335 62.300 -0.322 0.000 0.865 66 V CB 1.796 33.536 31.823 -0.138 0.000 0.995 66 V HN 0.700 nan 8.190 nan 0.000 0.424 67 I N 3.969 124.323 120.570 -0.360 0.000 2.308 67 I HA 0.218 4.388 4.170 0.000 0.000 0.293 67 I C 0.303 176.348 176.117 -0.119 0.000 1.078 67 I CA -0.265 60.897 61.300 -0.231 0.000 1.292 67 I CB 1.106 39.016 38.000 -0.150 0.000 1.423 67 I HN 0.620 nan 8.210 nan 0.000 0.493 68 Q N 6.590 126.339 119.800 -0.086 0.000 2.286 68 Q HA 0.083 4.423 4.340 0.000 0.000 0.267 68 Q C 0.101 176.080 176.000 -0.035 0.000 1.028 68 Q CA 0.781 56.553 55.803 -0.052 0.000 0.901 68 Q CB 0.686 29.402 28.738 -0.036 0.000 1.183 68 Q HN 0.449 nan 8.270 nan 0.000 0.392 69 K N 2.871 123.252 120.400 -0.032 0.000 2.374 69 K HA 0.237 4.557 4.320 0.000 0.000 0.202 69 K C -0.062 176.527 176.600 -0.019 0.000 1.040 69 K CA -0.160 56.113 56.287 -0.023 0.000 1.085 69 K CB 0.850 33.336 32.500 -0.023 0.000 0.873 69 K HN 0.391 nan 8.250 nan 0.000 0.539 70 R N 1.631 122.119 120.500 -0.020 0.000 2.490 70 R HA 0.151 4.491 4.340 0.000 0.000 0.278 70 R C 0.287 176.578 176.300 -0.016 0.000 1.069 70 R CA 0.248 56.337 56.100 -0.018 0.000 1.080 70 R CB 1.020 31.309 30.300 -0.018 0.000 1.030 70 R HN 0.080 nan 8.270 nan 0.000 0.491 71 T N -1.469 113.076 114.554 -0.015 0.000 2.887 71 T HA 0.397 4.747 4.350 0.000 0.000 0.292 71 T C 0.219 174.910 174.700 -0.016 0.000 1.087 71 T CA -1.144 60.947 62.100 -0.014 0.000 1.009 71 T CB 1.714 70.575 68.868 -0.012 0.000 1.203 71 T HN 0.538 nan 8.240 nan 0.000 0.518 72 R N 1.085 121.575 120.500 -0.017 0.000 2.831 72 R HA 0.252 4.592 4.340 0.000 0.000 0.337 72 R C 1.795 178.084 176.300 -0.019 0.000 1.200 72 R CA 0.066 56.154 56.100 -0.020 0.000 1.088 72 R CB -0.038 30.247 30.300 -0.024 0.000 1.397 72 R HN 0.821 nan 8.270 nan 0.000 0.581 73 S N 0.128 115.819 115.700 -0.015 0.000 2.399 73 S HA -0.200 4.270 4.470 0.000 0.000 0.231 73 S C 1.688 176.282 174.600 -0.011 0.000 1.022 73 S CA 1.002 59.195 58.200 -0.012 0.000 0.983 73 S CB 0.076 63.270 63.200 -0.011 0.000 0.803 73 S HN 0.455 nan 8.310 nan 0.000 0.480 74 E N 1.107 121.301 120.200 -0.011 0.000 2.474 74 E HA 0.063 4.414 4.350 0.000 0.000 0.194 74 E C 0.846 177.449 176.600 0.004 0.000 1.041 74 E CA 0.552 56.949 56.400 -0.006 0.000 0.874 74 E CB 0.163 29.858 29.700 -0.008 0.000 0.914 74 E HN 0.764 nan 8.360 nan 0.000 0.498 75 S N -0.321 115.372 115.700 -0.011 0.000 2.568 75 S HA 0.034 4.504 4.470 0.000 0.000 0.232 75 S C 0.697 175.270 174.600 -0.045 0.000 0.975 75 S CA -0.252 57.931 58.200 -0.028 0.000 0.949 75 S CB -0.040 63.125 63.200 -0.059 0.000 0.829 75 S HN 0.176 nan 8.310 nan 0.000 0.479 76 T N -0.706 113.837 114.554 -0.019 0.000 2.900 76 T HA 0.326 4.676 4.350 0.000 0.000 0.307 76 T C 1.433 176.132 174.700 -0.001 0.000 1.065 76 T CA -0.478 61.609 62.100 -0.022 0.000 1.105 76 T CB 0.932 69.794 68.868 -0.010 0.000 0.979 76 T HN -0.045 nan 8.240 nan 0.000 0.544 77 V N 1.558 121.462 119.914 -0.017 0.000 2.370 77 V HA -0.166 3.954 4.120 0.000 0.000 0.252 77 V C 2.923 179.120 176.094 0.171 0.000 1.068 77 V CA 2.061 64.382 62.300 0.036 0.000 1.061 77 V CB -0.777 31.008 31.823 -0.064 0.000 0.656 77 V HN 0.913 nan 8.190 nan 0.000 0.455 78 E N -0.176 120.081 120.200 0.094 0.000 2.047 78 E HA -0.149 4.201 4.350 0.000 0.000 0.191 78 E C 2.463 179.111 176.600 0.080 0.000 0.987 78 E CA 1.606 58.062 56.400 0.093 0.000 0.799 78 E CB -0.225 29.498 29.700 0.039 0.000 0.752 78 E HN 0.575 nan 8.360 nan 0.000 0.449 79 S N 0.514 116.244 115.700 0.050 0.000 2.423 79 S HA -0.093 4.377 4.470 0.000 0.000 0.231 79 S C 1.533 176.141 174.600 0.012 0.000 1.014 79 S CA 0.365 58.577 58.200 0.020 0.000 0.965 79 S CB -0.254 62.952 63.200 0.011 0.000 0.785 79 S HN 0.247 nan 8.310 nan 0.000 0.495 80 F N 1.131 120.985 119.950 -0.161 0.000 2.186 80 F HA 0.041 4.568 4.527 0.000 0.000 0.299 80 F C 1.185 176.747 175.800 -0.395 0.000 1.090 80 F CA 1.078 58.885 58.000 -0.321 0.000 1.307 80 F CB -0.145 38.575 39.000 -0.468 0.000 1.019 80 F HN 0.149 nan 8.300 nan 0.000 0.489 81 F N -0.142 119.759 119.950 -0.082 0.000 2.721 81 F HA 0.385 4.912 4.527 0.000 0.000 0.301 81 F C 1.791 177.461 175.800 -0.218 0.000 1.096 81 F CA 0.265 58.143 58.000 -0.205 0.000 1.308 81 F CB -0.884 38.021 39.000 -0.159 0.000 1.086 81 F HN -0.074 nan 8.300 nan 0.000 0.587 82 A N 1.002 123.811 122.820 -0.018 0.000 3.004 82 A HA 0.311 4.631 4.320 0.000 0.000 0.254 82 A C 0.305 177.829 177.584 -0.099 0.000 1.857 82 A CA 0.396 52.392 52.037 -0.068 0.000 1.460 82 A CB -0.982 17.984 19.000 -0.055 0.000 0.963 82 A HN 0.134 nan 8.150 nan 0.000 0.624 83 R N -0.675 119.757 120.500 -0.113 0.000 2.626 83 R HA 0.523 4.863 4.340 0.000 0.000 0.274 83 R C 0.012 176.245 176.300 -0.112 0.000 1.031 83 R CA 0.059 56.090 56.100 -0.115 0.000 0.898 83 R CB 1.570 31.794 30.300 -0.127 0.000 1.222 83 R HN 0.346 nan 8.270 nan 0.000 0.455 84 G N 1.486 110.226 108.800 -0.100 0.000 2.351 84 G HA2 0.513 4.473 3.960 0.000 0.000 0.287 84 G HA3 0.513 4.473 3.960 0.000 0.000 0.287 84 G C -0.740 174.186 174.900 0.044 0.000 1.159 84 G CA 0.000 45.062 45.100 -0.064 0.000 0.929 84 G HN 0.606 nan 8.290 nan 0.000 0.435 85 A N 2.284 125.112 122.820 0.013 0.000 2.324 85 A HA 0.541 4.861 4.320 0.000 0.000 0.330 85 A C 0.229 177.773 177.584 -0.068 0.000 1.165 85 A CA -0.568 51.480 52.037 0.019 0.000 0.813 85 A CB 1.089 20.064 19.000 -0.040 0.000 1.197 85 A HN 0.961 nan 8.150 nan 0.000 0.484 86 C N 2.918 122.113 119.300 -0.175 0.000 2.629 86 C HA 0.416 4.876 4.460 0.000 0.000 0.410 86 C C 1.521 176.336 174.990 -0.291 0.000 1.339 86 C CA 0.415 59.111 59.018 -0.536 0.000 1.810 86 C CB -0.944 26.482 27.740 -0.522 0.000 2.549 86 C HN 1.073 nan 8.230 nan 0.000 0.589 87 V N 3.336 123.069 119.914 -0.302 0.000 3.604 87 V HA 0.628 4.748 4.120 0.000 0.000 0.277 87 V C 0.554 176.526 176.094 -0.203 0.000 1.399 87 V CA 0.742 62.969 62.300 -0.121 0.000 1.034 87 V CB -0.855 31.005 31.823 0.062 0.000 0.824 87 V HN 1.273 nan 8.190 nan 0.000 0.439 88 A N 0.126 122.677 122.820 -0.448 0.000 2.599 88 A HA 0.811 5.131 4.320 0.000 0.000 0.294 88 A C -1.425 175.847 177.584 -0.520 0.000 1.055 88 A CA -0.464 51.197 52.037 -0.626 0.000 0.683 88 A CB 1.233 19.317 19.000 -1.526 0.000 1.278 88 A HN 0.291 nan 8.150 nan 0.000 0.412 89 I N 2.438 122.772 120.570 -0.394 0.000 2.495 89 I HA 0.311 4.482 4.170 0.000 0.000 0.277 89 I C -0.865 175.123 176.117 -0.216 0.000 1.045 89 I CA -0.119 61.027 61.300 -0.257 0.000 1.135 89 I CB 1.129 39.034 38.000 -0.159 0.000 1.241 89 I HN 0.489 nan 8.210 nan 0.000 0.469 90 I N 5.243 125.688 120.570 -0.208 0.000 2.395 90 I HA 0.265 4.435 4.170 0.000 0.000 0.289 90 I C 0.334 176.428 176.117 -0.039 0.000 1.023 90 I CA -0.121 61.115 61.300 -0.107 0.000 1.350 90 I CB 1.168 39.128 38.000 -0.068 0.000 1.409 90 I HN 0.595 nan 8.210 nan 0.000 0.507 91 E N 6.618 126.813 120.200 -0.008 0.000 2.199 91 E HA 0.633 4.983 4.350 0.000 0.000 0.269 91 E C -1.537 175.078 176.600 0.024 0.000 0.899 91 E CA -0.777 55.627 56.400 0.007 0.000 0.772 91 E CB 2.168 31.864 29.700 -0.005 0.000 1.155 91 E HN 0.450 nan 8.360 nan 0.000 0.408 92 V N 0.794 120.732 119.914 0.041 0.000 2.709 92 V HA 0.531 4.651 4.120 0.000 0.000 0.308 92 V C -1.189 174.908 176.094 0.005 0.000 1.062 92 V CA -1.027 61.294 62.300 0.035 0.000 0.901 92 V CB 1.910 33.788 31.823 0.091 0.000 1.003 92 V HN 0.582 nan 8.190 nan 0.000 0.425 93 D N 3.386 123.764 120.400 -0.036 0.000 2.441 93 D HA 0.250 4.890 4.640 0.000 0.000 0.231 93 D C 0.132 176.371 176.300 -0.102 0.000 1.073 93 D CA -0.080 53.887 54.000 -0.054 0.000 0.850 93 D CB 1.450 42.218 40.800 -0.054 0.000 1.062 93 D HN 0.702 nan 8.370 nan 0.000 0.524 94 N N 2.781 121.416 118.700 -0.108 0.000 2.542 94 N HA -0.024 4.717 4.740 0.000 0.000 0.234 94 N C -0.964 174.471 175.510 -0.125 0.000 1.257 94 N CA 0.188 53.138 53.050 -0.166 0.000 0.883 94 N CB -0.122 38.266 38.487 -0.165 0.000 1.197 94 N HN 0.294 nan 8.380 nan 0.000 0.488 103 K N 2.038 122.343 120.400 -0.159 0.000 2.540 103 K HA -0.073 4.247 4.320 0.000 0.000 0.198 103 K C 1.358 177.882 176.600 -0.127 0.000 1.046 103 K CA 1.059 57.253 56.287 -0.156 0.000 0.930 103 K CB -1.078 31.358 32.500 -0.106 0.000 0.761 103 K HN 0.665 nan 8.250 nan 0.000 0.505 104 L N -0.202 120.952 121.223 -0.115 0.000 2.456 104 L HA -0.076 4.264 4.340 0.000 0.000 0.224 104 L C 0.758 177.707 176.870 0.132 0.000 1.148 104 L CA 0.361 55.118 54.840 -0.137 0.000 0.825 104 L CB -0.331 41.500 42.059 -0.379 0.000 0.937 104 L HN 0.083 nan 8.230 nan 0.000 0.450 105 F N -3.338 116.659 119.950 0.079 0.000 2.678 105 F HA 0.649 5.176 4.527 0.000 0.000 0.308 105 F C -0.819 175.088 175.800 0.179 0.000 1.118 105 F CA -0.968 57.136 58.000 0.172 0.000 0.959 105 F CB 1.056 40.262 39.000 0.342 0.000 1.305 105 F HN -0.411 nan 8.300 nan 0.000 0.443 106 S N 1.321 117.166 115.700 0.241 0.000 2.599 106 S HA 0.856 5.326 4.470 0.000 0.000 0.287 106 S C -1.489 173.290 174.600 0.299 0.000 1.105 106 S CA -0.808 57.455 58.200 0.106 0.000 0.899 106 S CB 2.201 65.453 63.200 0.086 0.000 1.100 106 S HN 0.649 nan 8.310 nan 0.000 0.482 107 V N 2.018 122.062 119.914 0.216 0.000 2.531 107 V HA 0.506 4.626 4.120 0.000 0.000 0.301 107 V C -1.452 174.791 176.094 0.248 0.000 1.034 107 V CA -0.623 61.819 62.300 0.238 0.000 0.865 107 V CB 1.528 33.465 31.823 0.191 0.000 0.995 107 V HN 0.928 nan 8.190 nan 0.000 0.424 108 W N 5.558 126.899 121.300 0.069 0.000 2.471 108 W HA 0.643 5.303 4.660 0.000 0.000 0.318 108 W C -0.164 176.385 176.519 0.050 0.000 1.034 108 W CA -1.427 55.948 57.345 0.050 0.000 1.224 108 W CB 1.476 30.969 29.460 0.054 0.000 1.335 108 W HN 0.518 nan 8.180 nan 0.000 0.452 109 K N 6.475 126.578 120.400 -0.495 0.000 2.378 109 K HA 0.234 4.554 4.320 0.000 0.000 0.288 109 K C -0.113 175.785 176.600 -1.171 0.000 1.057 109 K CA 0.004 55.952 56.287 -0.566 0.000 0.971 109 K CB -0.013 32.289 32.500 -0.330 0.000 0.975 109 K HN 0.574 nan 8.250 nan 0.000 0.475 110 I N 4.122 124.125 120.570 -0.945 0.000 2.741 110 I HA -0.014 4.156 4.170 0.000 0.000 0.288 110 I C 0.658 176.460 176.117 -0.525 0.000 1.192 110 I CA 0.760 61.431 61.300 -1.048 0.000 1.426 110 I CB 0.335 38.125 38.000 -0.350 0.000 1.367 110 I HN 0.673 nan 8.210 nan 0.000 0.563 111 T N 4.799 119.110 114.554 -0.404 0.000 2.775 111 T HA 0.334 4.684 4.350 0.000 0.000 0.320 111 T C -0.211 174.599 174.700 0.183 0.000 1.597 111 T CA -0.556 61.504 62.100 -0.066 0.000 1.022 111 T CB 0.914 69.679 68.868 -0.171 0.000 1.485 111 T HN 0.463 nan 8.240 nan 0.000 0.494 112 Y N 0.543 120.882 120.300 0.066 0.000 2.481 112 Y HA 0.583 5.133 4.550 0.000 0.000 0.247 112 Y C 1.368 177.260 175.900 -0.014 0.000 1.151 112 Y CA -0.241 57.885 58.100 0.043 0.000 1.238 112 Y CB 0.028 38.472 38.460 -0.026 0.000 1.179 112 Y HN 0.431 nan 8.280 nan 0.000 0.524 113 K N 0.375 120.561 120.400 -0.357 0.000 2.404 113 K HA 0.028 4.348 4.320 0.000 0.000 0.194 113 K C 0.308 176.821 176.600 -0.145 0.000 1.023 113 K CA 0.394 56.477 56.287 -0.341 0.000 1.094 113 K CB 0.182 32.385 32.500 -0.496 0.000 0.841 113 K HN 0.183 nan 8.250 nan 0.000 0.523 114 D N 1.095 121.488 120.400 -0.012 0.000 2.269 114 D HA -0.063 4.577 4.640 0.000 0.000 0.208 114 D C 0.741 177.050 176.300 0.016 0.000 0.963 114 D CA 0.941 54.968 54.000 0.045 0.000 0.864 114 D CB 0.256 41.162 40.800 0.176 0.000 0.936 114 D HN 0.268 nan 8.370 nan 0.000 0.505 115 T N -2.965 111.593 114.554 0.008 0.000 2.926 115 T HA 0.464 4.814 4.350 0.000 0.000 0.289 115 T C 1.240 175.948 174.700 0.014 0.000 1.054 115 T CA -0.520 61.586 62.100 0.009 0.000 1.015 115 T CB 1.983 70.848 68.868 -0.005 0.000 1.167 115 T HN -0.148 nan 8.240 nan 0.000 0.526 116 V N -1.472 118.480 119.914 0.063 0.000 3.085 116 V HA 0.109 4.229 4.120 0.000 0.000 0.245 116 V C 2.282 178.480 176.094 0.174 0.000 1.114 116 V CA 0.419 62.801 62.300 0.138 0.000 1.108 116 V CB -1.155 30.821 31.823 0.255 0.000 0.798 116 V HN 0.831 nan 8.190 nan 0.000 0.471 117 Q N 0.319 120.190 119.800 0.118 0.000 2.030 117 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 117 Q C 2.262 178.327 176.000 0.108 0.000 0.986 117 Q CA 2.273 58.139 55.803 0.106 0.000 0.843 117 Q CB -0.339 28.432 28.738 0.055 0.000 0.904 117 Q HN 0.595 nan 8.270 nan 0.000 0.420 118 L N 0.964 122.235 121.223 0.080 0.000 2.056 118 L HA -0.140 4.200 4.340 0.000 0.000 0.207 118 L C 2.396 179.347 176.870 0.136 0.000 1.078 118 L CA 1.676 56.564 54.840 0.081 0.000 0.749 118 L CB -0.507 41.567 42.059 0.025 0.000 0.901 118 L HN 0.067 nan 8.230 nan 0.000 0.433 119 R N -0.475 120.121 120.500 0.160 0.000 2.096 119 R HA -0.241 4.099 4.340 0.000 0.000 0.240 119 R C 2.572 179.017 176.300 0.241 0.000 1.139 119 R CA 1.987 58.208 56.100 0.202 0.000 0.952 119 R CB -0.365 29.967 30.300 0.053 0.000 0.854 119 R HN 0.372 nan 8.270 nan 0.000 0.436 120 R N 0.546 121.236 120.500 0.316 0.000 2.096 120 R HA -0.120 4.220 4.340 0.000 0.000 0.235 120 R C 1.958 178.506 176.300 0.413 0.000 1.127 120 R CA 1.748 58.080 56.100 0.387 0.000 0.968 120 R CB 0.041 30.547 30.300 0.344 0.000 0.861 120 R HN 0.234 nan 8.270 nan 0.000 0.440 121 K N 0.171 120.837 120.400 0.443 0.000 2.057 121 K HA -0.082 4.238 4.320 0.000 0.000 0.206 121 K C 2.125 179.233 176.600 0.847 0.000 1.050 121 K CA 1.122 57.794 56.287 0.642 0.000 0.935 121 K CB -0.088 32.587 32.500 0.292 0.000 0.715 121 K HN 0.176 nan 8.250 nan 0.000 0.439 122 L N 1.243 122.817 121.223 0.586 0.000 2.083 122 L HA -0.171 4.169 4.340 0.000 0.000 0.209 122 L C 1.571 178.715 176.870 0.456 0.000 1.083 122 L CA 1.245 56.325 54.840 0.399 0.000 0.752 122 L CB -0.239 41.630 42.059 -0.317 0.000 0.899 122 L HN 0.214 nan 8.230 nan 0.000 0.433 123 E N -0.690 119.740 120.200 0.384 0.000 2.485 123 E HA -0.107 4.243 4.350 0.000 0.000 0.194 123 E C 1.312 178.132 176.600 0.366 0.000 1.098 123 E CA 0.116 56.807 56.400 0.485 0.000 0.878 123 E CB 0.038 30.027 29.700 0.481 0.000 0.939 123 E HN 0.393 nan 8.360 nan 0.000 0.503 124 F N -0.251 119.793 119.950 0.156 0.000 2.710 124 F HA 0.095 4.622 4.527 0.000 0.000 0.298 124 F C 0.259 175.662 175.800 -0.662 0.000 1.137 124 F CA 0.529 58.336 58.000 -0.322 0.000 1.444 124 F CB 0.415 39.053 39.000 -0.604 0.000 1.111 124 F HN -0.114 nan 8.300 nan 0.000 0.580 125 F N -1.978 118.306 119.950 0.557 0.000 2.588 125 F HA 0.305 4.832 4.527 0.000 0.000 0.314 125 F C 1.188 177.247 175.800 0.433 0.000 1.069 125 F CA -0.965 57.293 58.000 0.430 0.000 0.931 125 F CB 0.929 40.181 39.000 0.419 0.000 1.260 125 F HN -0.463 nan 8.300 nan 0.000 0.465 126 T N -0.669 114.084 114.554 0.331 0.000 2.937 126 T HA 0.031 4.381 4.350 0.000 0.000 0.260 126 T C -0.545 173.904 174.700 -0.418 0.000 1.051 126 T CA 1.249 63.343 62.100 -0.009 0.000 1.141 126 T CB -0.163 68.451 68.868 -0.422 0.000 0.879 126 T HN 0.315 nan 8.240 nan 0.000 0.459 127 Y N 0.839 121.225 120.300 0.144 0.000 2.545 127 Y HA 0.632 5.182 4.550 0.000 0.000 0.348 127 Y C 0.086 176.063 175.900 0.128 0.000 1.002 127 Y CA -1.702 56.414 58.100 0.026 0.000 1.039 127 Y CB 1.852 40.377 38.460 0.108 0.000 1.271 127 Y HN 0.036 nan 8.280 nan 0.000 0.467 128 S N 1.471 117.335 115.700 0.275 0.000 2.607 128 S HA 0.846 5.316 4.470 0.000 0.000 0.273 128 S C -1.452 173.255 174.600 0.180 0.000 1.148 128 S CA -1.140 57.251 58.200 0.317 0.000 0.833 128 S CB 2.874 66.321 63.200 0.412 0.000 1.130 128 S HN 0.785 nan 8.310 nan 0.000 0.470 129 R N 0.756 121.282 120.500 0.042 0.000 2.508 129 R HA 0.628 4.968 4.340 0.000 0.000 0.283 129 R C -1.923 174.308 176.300 -0.114 0.000 1.120 129 R CA -0.619 55.300 56.100 -0.302 0.000 0.958 129 R CB 0.857 31.032 30.300 -0.208 0.000 1.215 129 R HN 0.844 nan 8.270 nan 0.000 0.427 130 F N -0.399 119.636 119.950 0.141 0.000 2.926 130 F HA 0.534 5.061 4.527 0.000 0.000 0.321 130 F C -1.509 174.429 175.800 0.230 0.000 1.168 130 F CA -1.336 56.745 58.000 0.136 0.000 0.890 130 F CB 0.654 39.677 39.000 0.038 0.000 1.357 130 F HN 0.163 nan 8.300 nan 0.000 0.468 131 D N 1.029 121.739 120.400 0.517 0.000 2.326 131 D HA 0.664 5.304 4.640 0.000 0.000 0.251 131 D C -0.730 175.754 176.300 0.306 0.000 1.023 131 D CA -0.159 54.069 54.000 0.379 0.000 0.966 131 D CB 1.944 42.941 40.800 0.329 0.000 1.156 131 D HN 0.545 nan 8.370 nan 0.000 0.494 132 M N 0.556 120.275 119.600 0.198 0.000 2.464 132 M HA 0.283 4.763 4.480 0.000 0.000 0.308 132 M C -0.403 175.860 176.300 -0.061 0.000 1.127 132 M CA -0.707 54.591 55.300 -0.004 0.000 0.913 132 M CB 3.013 35.618 32.600 0.008 0.000 1.689 132 M HN 0.128 nan 8.290 nan 0.000 0.445 133 E N 2.509 122.555 120.200 -0.257 0.000 2.165 133 E HA 0.490 4.840 4.350 0.000 0.000 0.266 133 E C -1.940 174.441 176.600 -0.364 0.000 0.889 133 E CA -0.373 55.927 56.400 -0.167 0.000 0.756 133 E CB 1.300 30.912 29.700 -0.147 0.000 1.131 133 E HN 0.516 nan 8.360 nan 0.000 0.411 134 F N 2.073 121.944 119.950 -0.131 0.000 2.444 134 F HA 0.326 4.853 4.527 0.000 0.000 0.342 134 F C 0.192 175.726 175.800 -0.445 0.000 1.121 134 F CA -0.372 57.433 58.000 -0.325 0.000 0.997 134 F CB 2.168 40.959 39.000 -0.347 0.000 1.130 134 F HN 0.174 nan 8.300 nan 0.000 0.454 135 T N 4.112 118.450 114.554 -0.359 0.000 2.807 135 T HA 0.555 4.905 4.350 0.000 0.000 0.279 135 T C -0.987 173.475 174.700 -0.396 0.000 0.993 135 T CA -0.541 61.404 62.100 -0.258 0.000 0.970 135 T CB 0.688 69.478 68.868 -0.131 0.000 0.950 135 T HN 0.141 nan 8.240 nan 0.000 0.441 136 F N 1.589 121.552 119.950 0.022 0.000 2.402 136 F HA 0.514 5.041 4.527 0.000 0.000 0.355 136 F C -0.036 175.658 175.800 -0.177 0.000 1.123 136 F CA -1.157 56.806 58.000 -0.061 0.000 1.021 136 F CB 1.214 40.122 39.000 -0.154 0.000 1.160 136 F HN 0.181 nan 8.300 nan 0.000 0.451 137 V N 4.906 124.855 119.914 0.057 0.000 2.350 137 V HA 0.378 4.498 4.120 0.000 0.000 0.276 137 V C -0.228 175.795 176.094 -0.119 0.000 1.028 137 V CA -0.694 61.575 62.300 -0.051 0.000 0.860 137 V CB 1.306 33.147 31.823 0.031 0.000 0.990 137 V HN 0.506 nan 8.190 nan 0.000 0.453 138 V N 5.141 124.890 119.914 -0.276 0.000 2.398 138 V HA 0.631 4.751 4.120 0.000 0.000 0.286 138 V C 0.339 176.401 176.094 -0.052 0.000 1.026 138 V CA -0.306 61.833 62.300 -0.269 0.000 0.868 138 V CB 1.892 33.364 31.823 -0.586 0.000 0.982 138 V HN 1.005 nan 8.190 nan 0.000 0.443 139 T N 1.186 115.781 114.554 0.067 0.000 2.907 139 T HA 0.821 5.171 4.350 0.000 0.000 0.292 139 T C -0.488 174.363 174.700 0.253 0.000 1.043 139 T CA -0.776 61.455 62.100 0.218 0.000 1.003 139 T CB 2.033 70.962 68.868 0.102 0.000 1.084 139 T HN 0.642 nan 8.240 nan 0.000 0.483 140 S N 0.941 116.792 115.700 0.252 0.000 2.596 140 S HA 0.780 5.250 4.470 0.000 0.000 0.270 140 S C -1.847 172.699 174.600 -0.090 0.000 1.155 140 S CA -0.683 57.512 58.200 -0.008 0.000 0.827 140 S CB 1.714 64.763 63.200 -0.251 0.000 1.130 140 S HN 1.012 nan 8.310 nan 0.000 0.467 141 N N 0.080 118.686 118.700 -0.156 0.000 3.043 141 N HA 0.350 5.090 4.740 0.000 0.000 0.243 141 N C -2.323 173.076 175.510 -0.185 0.000 1.347 141 N CA -0.454 52.488 53.050 -0.179 0.000 0.896 141 N CB 0.534 39.004 38.487 -0.029 0.000 1.501 141 N HN 0.524 nan 8.380 nan 0.000 0.504 142 Y N 0.726 121.022 120.300 -0.007 0.000 2.377 142 Y HA 0.150 4.700 4.550 0.000 0.000 0.330 142 Y C 2.005 177.904 175.900 -0.002 0.000 1.108 142 Y CA 0.200 58.296 58.100 -0.007 0.000 1.308 142 Y CB 0.789 39.249 38.460 -0.000 0.000 1.216 142 Y HN 0.483 nan 8.280 nan 0.000 0.518 143 T N 0.518 115.168 114.554 0.160 0.000 2.857 143 T HA -0.101 4.249 4.350 0.000 0.000 0.266 143 T C 0.273 175.021 174.700 0.080 0.000 1.048 143 T CA 0.912 63.064 62.100 0.087 0.000 1.139 143 T CB -0.096 68.806 68.868 0.056 0.000 0.874 143 T HN 0.557 nan 8.240 nan 0.000 0.455 144 D N 0.354 120.806 120.400 0.086 0.000 2.225 144 D HA 0.442 5.082 4.640 0.000 0.000 0.248 144 D C 0.796 177.109 176.300 0.022 0.000 1.096 144 D CA -0.131 53.889 54.000 0.034 0.000 0.863 144 D CB 1.806 42.605 40.800 -0.001 0.000 1.156 144 D HN 0.157 nan 8.370 nan 0.000 0.450 145 A N 3.659 126.484 122.820 0.009 0.000 1.968 145 A HA -0.126 4.194 4.320 0.000 0.000 0.217 145 A C 1.225 178.783 177.584 -0.044 0.000 1.169 145 A CA 1.177 53.215 52.037 0.001 0.000 0.638 145 A CB -0.027 18.976 19.000 0.006 0.000 0.812 145 A HN 0.628 nan 8.150 nan 0.000 0.446 146 N N -0.523 118.141 118.700 -0.061 0.000 2.241 146 N HA 0.168 4.908 4.740 0.000 0.000 0.238 146 N C -0.996 174.442 175.510 -0.120 0.000 1.244 146 N CA -0.185 52.813 53.050 -0.087 0.000 0.880 146 N CB 0.568 39.020 38.487 -0.059 0.000 1.179 146 N HN 0.262 nan 8.380 nan 0.000 0.513 147 N N 0.413 119.028 118.700 -0.143 0.000 2.242 147 N HA 0.529 5.269 4.740 0.000 0.000 0.292 147 N C -0.222 175.165 175.510 -0.204 0.000 1.125 147 N CA -0.070 52.889 53.050 -0.152 0.000 0.783 147 N CB 2.367 40.802 38.487 -0.087 0.000 1.558 147 N HN 0.192 nan 8.380 nan 0.000 0.472 148 G N 1.005 109.687 108.800 -0.195 0.000 2.758 148 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 148 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 148 G C -1.106 173.687 174.900 -0.179 0.000 1.389 148 G CA -0.382 44.640 45.100 -0.131 0.000 0.845 148 G HN 1.118 nan 8.290 nan 0.000 0.572 149 H N -1.738 117.282 119.070 -0.083 0.000 3.094 149 H HA 0.834 5.391 4.556 0.000 0.000 0.346 149 H C -0.341 175.066 175.328 0.131 0.000 1.238 149 H CA -0.690 55.360 56.048 0.004 0.000 1.209 149 H CB 1.413 31.148 29.762 -0.044 0.000 1.911 149 H HN 2.091 nan 8.280 nan 0.000 0.540 150 A N 2.784 125.725 122.820 0.201 0.000 2.572 150 A HA 0.527 4.847 4.320 0.000 0.000 0.295 150 A C -1.196 176.364 177.584 -0.041 0.000 1.072 150 A CA -0.952 51.087 52.037 0.004 0.000 0.691 150 A CB 1.662 20.679 19.000 0.028 0.000 1.291 150 A HN 0.605 nan 8.150 nan 0.000 0.404 151 L N 0.820 121.987 121.223 -0.094 0.000 2.456 151 L HA 0.255 4.595 4.340 0.000 0.000 0.257 151 L C 0.797 177.629 176.870 -0.063 0.000 1.162 151 L CA -0.814 53.984 54.840 -0.069 0.000 0.808 151 L CB 0.454 42.467 42.059 -0.076 0.000 1.136 151 L HN 0.888 nan 8.230 nan 0.000 0.466 152 N N 1.101 119.782 118.700 -0.031 0.000 2.359 152 N HA -0.065 4.675 4.740 0.000 0.000 0.261 152 N C -0.763 174.727 175.510 -0.034 0.000 1.267 152 N CA 0.474 53.519 53.050 -0.008 0.000 0.864 152 N CB 0.378 38.891 38.487 0.045 0.000 1.063 152 N HN 0.400 nan 8.380 nan 0.000 0.474 153 Q N 0.943 120.711 119.800 -0.053 0.000 2.259 153 Q HA 0.468 4.808 4.340 0.000 0.000 0.246 153 Q C -0.781 175.186 176.000 -0.054 0.000 0.920 153 Q CA -0.639 55.078 55.803 -0.143 0.000 0.895 153 Q CB 1.464 29.995 28.738 -0.344 0.000 1.220 153 Q HN 0.291 nan 8.270 nan 0.000 0.439 154 V N 2.742 122.567 119.914 -0.149 0.000 2.495 154 V HA 0.383 4.503 4.120 0.000 0.000 0.298 154 V C -1.186 174.854 176.094 -0.090 0.000 1.031 154 V CA -0.797 61.519 62.300 0.026 0.000 0.871 154 V CB 0.761 32.631 31.823 0.079 0.000 0.988 154 V HN 0.604 nan 8.190 nan 0.000 0.432 155 Y N 2.268 122.681 120.300 0.189 0.000 2.446 155 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 155 Y C 0.217 176.138 175.900 0.035 0.000 1.055 155 Y CA -0.765 57.414 58.100 0.131 0.000 1.101 155 Y CB 1.597 40.165 38.460 0.180 0.000 1.221 155 Y HN 0.572 nan 8.280 nan 0.000 0.460 156 Q N 3.059 122.875 119.800 0.026 0.000 2.325 156 Q HA 0.576 4.916 4.340 0.000 0.000 0.270 156 Q C -1.751 174.189 176.000 -0.100 0.000 1.020 156 Q CA -0.435 55.179 55.803 -0.316 0.000 0.785 156 Q CB 0.989 29.443 28.738 -0.472 0.000 1.259 156 Q HN 0.773 nan 8.270 nan 0.000 0.452 157 I N 5.052 125.517 120.570 -0.175 0.000 2.337 157 I HA 0.312 4.482 4.170 0.000 0.000 0.285 157 I C -0.307 175.765 176.117 -0.075 0.000 1.041 157 I CA -0.403 60.833 61.300 -0.106 0.000 1.199 157 I CB 1.245 39.051 38.000 -0.324 0.000 1.370 157 I HN 0.594 nan 8.210 nan 0.000 0.470 158 M N 6.863 126.489 119.600 0.043 0.000 2.238 158 M HA 0.353 4.834 4.480 0.000 0.000 0.350 158 M C -1.354 174.976 176.300 0.050 0.000 1.138 158 M CA -0.660 54.648 55.300 0.012 0.000 1.040 158 M CB 1.495 34.069 32.600 -0.044 0.000 1.639 158 M HN 0.484 nan 8.290 nan 0.000 0.451 159 Y N 6.334 126.593 120.300 -0.069 0.000 2.350 159 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 159 Y C -1.283 174.568 175.900 -0.081 0.000 1.006 159 Y CA -0.921 57.143 58.100 -0.059 0.000 1.166 159 Y CB 0.524 38.957 38.460 -0.046 0.000 1.168 159 Y HN 0.620 nan 8.280 nan 0.000 0.502 160 I N 10.119 130.369 120.570 -0.534 0.000 2.347 160 I HA 0.297 4.467 4.170 0.000 0.000 0.283 160 I C -2.374 173.285 176.117 -0.764 0.000 1.058 160 I CA -2.095 58.870 61.300 -0.557 0.000 1.202 160 I CB 0.907 38.709 38.000 -0.329 0.000 1.386 160 I HN 0.499 nan 8.210 nan 0.000 0.475 161 P HA 0.071 nan 4.420 nan 0.000 0.268 161 P C -2.322 174.807 177.300 -0.285 0.000 1.205 161 P CA -1.039 61.703 63.100 -0.596 0.000 0.771 161 P CB -0.192 31.292 31.700 -0.360 0.000 0.858 162 P HA -0.059 nan 4.420 nan 0.000 0.256 162 P C 0.836 178.069 177.300 -0.112 0.000 1.189 162 P CA 1.275 64.299 63.100 -0.126 0.000 0.808 162 P CB -0.267 31.374 31.700 -0.098 0.000 0.793 163 G N 2.446 111.177 108.800 -0.115 0.000 2.797 163 G HA2 -0.050 3.910 3.960 0.000 0.000 0.195 163 G HA3 -0.050 3.910 3.960 0.000 0.000 0.195 163 G C 0.277 175.118 174.900 -0.099 0.000 1.026 163 G CA 0.018 45.063 45.100 -0.092 0.000 0.759 163 G HN 0.796 nan 8.290 nan 0.000 0.475 164 A N 2.283 125.022 122.820 -0.135 0.000 2.425 164 A HA 0.624 4.944 4.320 0.000 0.000 0.242 164 A C -1.396 176.098 177.584 -0.149 0.000 1.077 164 A CA -0.231 51.719 52.037 -0.145 0.000 0.781 164 A CB -0.185 18.695 19.000 -0.199 0.000 1.020 164 A HN 0.338 nan 8.150 nan 0.000 0.494 165 P HA 0.206 nan 4.420 nan 0.000 0.271 165 P C -0.726 176.423 177.300 -0.251 0.000 1.220 165 P CA 0.379 63.394 63.100 -0.141 0.000 0.768 165 P CB 0.402 32.063 31.700 -0.066 0.000 0.848 166 I N 5.813 126.258 120.570 -0.208 0.000 2.428 166 I HA 0.192 4.362 4.170 0.000 0.000 0.289 166 I C -1.529 174.406 176.117 -0.303 0.000 1.019 166 I CA -2.456 58.699 61.300 -0.242 0.000 1.351 166 I CB 1.066 38.994 38.000 -0.120 0.000 1.412 166 I HN 0.212 nan 8.210 nan 0.000 0.513 167 P HA 0.019 nan 4.420 nan 0.000 0.265 167 P C 0.431 177.574 177.300 -0.263 0.000 1.193 167 P CA 0.045 62.775 63.100 -0.616 0.000 0.765 167 P CB 0.995 31.993 31.700 -1.171 0.000 0.823 168 G N 3.083 111.797 108.800 -0.145 0.000 2.656 168 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 168 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 168 G C 0.433 175.478 174.900 0.242 0.000 1.137 168 G CA 0.112 45.278 45.100 0.110 0.000 0.802 168 G HN 0.416 nan 8.290 nan 0.000 0.527 169 K N -0.376 120.051 120.400 0.046 0.000 2.443 169 K HA 0.240 4.560 4.320 0.000 0.000 0.251 169 K C 0.477 177.071 176.600 -0.010 0.000 0.972 169 K CA -1.089 55.312 56.287 0.190 0.000 0.833 169 K CB 1.683 34.244 32.500 0.100 0.000 1.317 169 K HN 0.174 nan 8.250 nan 0.000 0.441 170 W N 2.302 123.678 121.300 0.128 0.000 2.632 170 W HA -0.071 4.590 4.660 0.000 0.000 0.248 170 W C 0.117 176.417 176.519 -0.366 0.000 1.259 170 W CA 0.924 58.214 57.345 -0.092 0.000 1.288 170 W CB -0.330 29.151 29.460 0.035 0.000 1.136 170 W HN 0.588 nan 8.180 nan 0.000 0.640 171 N N 0.951 119.070 118.700 -0.968 0.000 2.387 171 N HA -0.036 4.705 4.740 0.000 0.000 0.259 171 N C -0.512 174.822 175.510 -0.295 0.000 1.369 171 N CA -0.112 52.367 53.050 -0.952 0.000 0.867 171 N CB -0.851 36.718 38.487 -1.530 0.000 1.341 171 N HN 0.010 nan 8.380 nan 0.000 0.495 172 D N 0.077 120.464 120.400 -0.021 0.000 2.433 172 D HA -0.022 4.618 4.640 0.000 0.000 0.255 172 D C 1.644 177.946 176.300 0.004 0.000 1.226 172 D CA -0.586 53.413 54.000 -0.001 0.000 1.015 172 D CB 0.142 40.925 40.800 -0.027 0.000 1.091 172 D HN 0.157 nan 8.370 nan 0.000 0.527 173 Y N -1.494 118.786 120.300 -0.034 0.000 2.298 173 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 173 Y C 2.134 177.994 175.900 -0.066 0.000 1.164 173 Y CA 1.912 59.991 58.100 -0.036 0.000 1.229 173 Y CB -1.761 36.670 38.460 -0.047 0.000 0.977 173 Y HN 0.388 nan 8.280 nan 0.000 0.538 174 T N -3.577 110.299 114.554 -1.131 0.000 2.849 174 T HA -0.270 4.080 4.350 0.000 0.000 0.270 174 T C 1.065 175.427 174.700 -0.564 0.000 1.066 174 T CA 1.287 62.811 62.100 -0.960 0.000 1.130 174 T CB -1.115 67.113 68.868 -1.067 0.000 0.864 174 T HN 0.625 nan 8.240 nan 0.000 0.481 175 W N 2.038 123.161 121.300 -0.296 0.000 3.204 175 W HA 0.295 4.955 4.660 0.000 0.000 0.249 175 W C 2.276 178.757 176.519 -0.063 0.000 1.322 175 W CA -0.536 56.706 57.345 -0.172 0.000 1.593 175 W CB -0.408 28.948 29.460 -0.174 0.000 1.122 175 W HN 0.356 nan 8.180 nan 0.000 0.710 176 Q N -0.089 119.765 119.800 0.090 0.000 2.378 176 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 176 Q C 1.471 177.528 176.000 0.096 0.000 0.954 176 Q CA 1.417 57.281 55.803 0.103 0.000 0.901 176 Q CB -0.429 28.358 28.738 0.082 0.000 0.981 176 Q HN 0.299 nan 8.270 nan 0.000 0.483 177 T N -1.751 112.831 114.554 0.046 0.000 3.703 177 T HA -0.255 4.095 4.350 0.000 0.000 0.363 177 T C 1.066 175.795 174.700 0.049 0.000 0.761 177 T CA 0.589 62.710 62.100 0.036 0.000 1.855 177 T CB -2.405 66.515 68.868 0.087 0.000 1.827 177 T HN 0.502 nan 8.240 nan 0.000 0.732 178 S N -0.794 114.930 115.700 0.040 0.000 2.465 178 S HA -0.074 4.396 4.470 0.000 0.000 0.241 178 S C 1.761 176.381 174.600 0.033 0.000 1.000 178 S CA 1.035 59.260 58.200 0.041 0.000 0.964 178 S CB -0.114 63.108 63.200 0.037 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.512 179 S N 0.459 116.170 115.700 0.019 0.000 2.769 179 S HA 0.291 4.761 4.470 0.000 0.000 0.258 179 S C -0.022 174.586 174.600 0.014 0.000 1.080 179 S CA -0.581 57.629 58.200 0.016 0.000 0.943 179 S CB -0.032 63.169 63.200 0.002 0.000 0.893 179 S HN 0.405 nan 8.310 nan 0.000 0.490 180 N N 3.212 121.906 118.700 -0.011 0.000 2.518 180 N HA 0.302 5.042 4.740 0.000 0.000 0.266 180 N C -2.939 172.599 175.510 0.046 0.000 1.196 180 N CA -1.112 51.928 53.050 -0.017 0.000 0.947 180 N CB 0.155 38.585 38.487 -0.095 0.000 1.098 180 N HN 0.119 nan 8.380 nan 0.000 0.450 181 P HA 0.238 nan 4.420 nan 0.000 0.281 181 P C -0.679 176.676 177.300 0.092 0.000 1.252 181 P CA -0.054 63.117 63.100 0.117 0.000 0.778 181 P CB 0.897 32.689 31.700 0.154 0.000 0.895 182 S N 1.423 117.169 115.700 0.076 0.000 2.566 182 S HA 0.643 5.113 4.470 0.000 0.000 0.298 182 S C -0.847 173.754 174.600 0.000 0.000 1.083 182 S CA -0.607 57.590 58.200 -0.005 0.000 0.978 182 S CB 1.216 64.392 63.200 -0.039 0.000 1.073 182 S HN 0.093 nan 8.310 nan 0.000 0.491 183 V N 2.993 122.833 119.914 -0.124 0.000 2.483 183 V HA 0.496 4.616 4.120 0.000 0.000 0.297 183 V C -1.439 174.588 176.094 -0.111 0.000 1.027 183 V CA -0.560 61.716 62.300 -0.040 0.000 0.855 183 V CB 1.076 32.838 31.823 -0.101 0.000 0.995 183 V HN 0.801 nan 8.190 nan 0.000 0.424 184 F N 4.739 124.749 119.950 0.100 0.000 2.361 184 F HA 0.497 5.024 4.527 0.000 0.000 0.364 184 F C -0.292 175.610 175.800 0.170 0.000 1.120 184 F CA -0.451 57.625 58.000 0.127 0.000 1.102 184 F CB 1.064 40.117 39.000 0.088 0.000 1.183 184 F HN 0.539 nan 8.300 nan 0.000 0.476 185 Y N 2.743 123.182 120.300 0.230 0.000 2.341 185 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 185 Y C -0.215 175.858 175.900 0.288 0.000 1.014 185 Y CA -0.772 57.446 58.100 0.196 0.000 1.111 185 Y CB 1.218 39.733 38.460 0.092 0.000 1.194 185 Y HN 0.467 nan 8.280 nan 0.000 0.462 186 T N 7.148 121.389 114.554 -0.522 0.000 2.767 186 T HA 0.109 4.459 4.350 0.000 0.000 0.288 186 T C -1.004 173.308 174.700 -0.647 0.000 0.963 186 T CA -0.193 61.706 62.100 -0.334 0.000 1.019 186 T CB -0.111 68.649 68.868 -0.180 0.000 0.923 186 T HN 0.567 nan 8.240 nan 0.000 0.468 187 Y N 2.427 122.607 120.300 -0.200 0.000 2.810 187 Y HA 0.266 4.817 4.550 0.000 0.000 0.332 187 Y C 1.445 177.313 175.900 -0.053 0.000 1.243 187 Y CA 1.745 59.855 58.100 0.016 0.000 1.537 187 Y CB 0.002 38.604 38.460 0.235 0.000 1.265 187 Y HN 0.959 nan 8.280 nan 0.000 0.572 188 G N 2.649 111.144 108.800 -0.510 0.000 2.213 188 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 188 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 188 G C 0.206 175.022 174.900 -0.140 0.000 0.991 188 G CA -0.047 44.882 45.100 -0.284 0.000 0.629 188 G HN 1.215 nan 8.290 nan 0.000 0.517 189 A N 1.405 124.126 122.820 -0.166 0.000 2.287 189 A HA 0.749 5.069 4.320 0.000 0.000 0.273 189 A C -1.140 176.501 177.584 0.094 0.000 1.091 189 A CA -0.526 51.471 52.037 -0.066 0.000 0.817 189 A CB 0.214 19.122 19.000 -0.154 0.000 1.069 189 A HN 0.318 nan 8.150 nan 0.000 0.492 190 P HA 0.172 nan 4.420 nan 0.000 0.268 190 P C -2.586 174.822 177.300 0.181 0.000 1.208 190 P CA -0.746 62.408 63.100 0.089 0.000 0.777 190 P CB -0.822 30.910 31.700 0.053 0.000 0.875 191 P HA -0.012 nan 4.420 nan 0.000 0.263 191 P C -0.069 177.308 177.300 0.128 0.000 1.175 191 P CA 0.657 63.783 63.100 0.044 0.000 0.761 191 P CB 0.095 31.773 31.700 -0.035 0.000 0.794 192 A N 4.002 126.918 122.820 0.161 0.000 2.386 192 A HA 0.475 4.795 4.320 0.000 0.000 0.248 192 A C 0.323 178.100 177.584 0.322 0.000 1.082 192 A CA 0.113 52.317 52.037 0.277 0.000 0.789 192 A CB 0.097 19.263 19.000 0.276 0.000 1.025 192 A HN 0.645 nan 8.150 nan 0.000 0.490 193 R N 0.587 121.255 120.500 0.281 0.000 2.535 193 R HA 0.548 4.888 4.340 0.000 0.000 0.274 193 R C -1.854 174.584 176.300 0.230 0.000 1.090 193 R CA -0.497 55.739 56.100 0.226 0.000 0.930 193 R CB 1.095 31.458 30.300 0.105 0.000 1.223 193 R HN 0.962 nan 8.270 nan 0.000 0.441 194 I N -0.651 120.078 120.570 0.265 0.000 2.969 194 I HA 0.611 4.781 4.170 0.000 0.000 0.307 194 I C -0.942 175.303 176.117 0.214 0.000 1.149 194 I CA -0.599 60.838 61.300 0.228 0.000 1.008 194 I CB 2.599 40.745 38.000 0.244 0.000 1.232 194 I HN 0.353 nan 8.210 nan 0.000 0.435 195 S N 1.943 117.746 115.700 0.171 0.000 2.501 195 S HA 0.867 5.337 4.470 0.000 0.000 0.301 195 S C -0.693 174.008 174.600 0.168 0.000 1.096 195 S CA -0.625 57.671 58.200 0.161 0.000 1.063 195 S CB 1.872 65.147 63.200 0.124 0.000 1.042 195 S HN 0.515 nan 8.310 nan 0.000 0.494 196 V N 4.781 124.810 119.914 0.192 0.000 2.588 196 V HA 0.511 4.631 4.120 0.000 0.000 0.304 196 V C -2.034 174.157 176.094 0.163 0.000 1.042 196 V CA -1.873 60.521 62.300 0.157 0.000 0.877 196 V CB 1.768 33.697 31.823 0.177 0.000 0.996 196 V HN 0.676 nan 8.190 nan 0.000 0.425 197 P HA 0.106 nan 4.420 nan 0.000 0.286 197 P C -0.995 176.394 177.300 0.148 0.000 1.293 197 P CA -0.432 62.756 63.100 0.147 0.000 0.770 197 P CB 0.686 32.450 31.700 0.108 0.000 1.206 198 Y N 1.173 121.507 120.300 0.057 0.000 2.637 198 Y HA 0.198 4.749 4.550 0.000 0.000 0.350 198 Y C 0.913 176.803 175.900 -0.017 0.000 1.069 198 Y CA -0.202 57.880 58.100 -0.030 0.000 1.397 198 Y CB -0.367 38.015 38.460 -0.130 0.000 1.163 198 Y HN 0.080 nan 8.280 nan 0.000 0.527 199 V N 3.676 123.276 119.914 -0.523 0.000 3.444 199 V HA 0.472 4.592 4.120 0.000 0.000 0.308 199 V C 0.988 176.876 176.094 -0.343 0.000 1.371 199 V CA 0.145 62.254 62.300 -0.317 0.000 1.141 199 V CB -0.789 31.013 31.823 -0.035 0.000 1.037 199 V HN 0.870 nan 8.190 nan 0.000 0.433 200 G N 1.098 109.338 108.800 -0.934 0.000 2.544 200 G HA2 0.405 4.365 3.960 0.000 0.000 0.242 200 G HA3 0.405 4.365 3.960 0.000 0.000 0.242 200 G C 0.683 175.482 174.900 -0.167 0.000 1.247 200 G CA -0.010 44.865 45.100 -0.375 0.000 0.840 200 G HN 0.702 nan 8.290 nan 0.000 0.578 201 I N -0.940 119.616 120.570 -0.023 0.000 3.684 201 I HA 0.483 4.654 4.170 0.000 0.000 0.304 201 I C 1.076 177.189 176.117 -0.006 0.000 1.278 201 I CA -0.009 61.279 61.300 -0.020 0.000 1.272 201 I CB -0.048 37.934 38.000 -0.030 0.000 1.029 201 I HN 0.366 nan 8.210 nan 0.000 0.458 202 A N 1.554 124.385 122.820 0.018 0.000 2.312 202 A HA 0.495 4.815 4.320 0.000 0.000 0.310 202 A C 0.226 177.828 177.584 0.029 0.000 1.139 202 A CA -0.659 51.377 52.037 -0.000 0.000 0.886 202 A CB 0.525 19.518 19.000 -0.010 0.000 1.350 202 A HN 0.255 nan 8.150 nan 0.000 0.479 203 N N -0.442 118.209 118.700 -0.082 0.000 2.515 203 N HA 0.378 5.118 4.740 0.000 0.000 0.185 203 N C -0.055 175.263 175.510 -0.320 0.000 1.109 203 N CA 1.052 54.005 53.050 -0.163 0.000 0.903 203 N CB 0.298 38.646 38.487 -0.233 0.000 0.969 203 N HN 0.837 nan 8.380 nan 0.000 0.450 204 A N -0.673 122.014 122.820 -0.222 0.000 2.608 204 A HA 0.489 4.809 4.320 0.000 0.000 0.292 204 A C -1.755 175.852 177.584 0.039 0.000 1.066 204 A CA -0.760 51.127 52.037 -0.251 0.000 0.676 204 A CB 0.517 19.282 19.000 -0.391 0.000 1.277 204 A HN 0.028 nan 8.150 nan 0.000 0.413 205 Y N 0.986 121.403 120.300 0.195 0.000 2.359 205 Y HA 0.436 4.986 4.550 0.000 0.000 0.330 205 Y C 1.002 177.040 175.900 0.231 0.000 1.143 205 Y CA -0.017 58.218 58.100 0.224 0.000 1.318 205 Y CB 1.230 39.798 38.460 0.180 0.000 1.234 205 Y HN 0.482 nan 8.280 nan 0.000 0.522 206 S N 2.842 118.808 115.700 0.444 0.000 2.438 206 S HA 0.183 4.653 4.470 0.000 0.000 0.293 206 S C 0.493 175.294 174.600 0.335 0.000 1.141 206 S CA -0.671 57.769 58.200 0.399 0.000 1.080 206 S CB 0.091 63.520 63.200 0.381 0.000 0.978 206 S HN 0.756 nan 8.310 nan 0.000 0.479 207 H N 1.633 120.794 119.070 0.152 0.000 2.512 207 H HA 0.185 4.741 4.556 0.000 0.000 0.279 207 H C -0.651 174.293 175.328 -0.640 0.000 0.999 207 H CA 0.456 56.429 56.048 -0.124 0.000 1.283 207 H CB 0.311 30.038 29.762 -0.059 0.000 1.421 207 H HN 0.416 nan 8.280 nan 0.000 0.554 208 F N -0.133 119.946 119.950 0.215 0.000 2.561 208 F HA 0.213 4.740 4.527 0.000 0.000 0.313 208 F C -1.083 174.814 175.800 0.161 0.000 1.126 208 F CA -1.184 56.893 58.000 0.130 0.000 0.918 208 F CB 1.645 40.681 39.000 0.060 0.000 1.199 208 F HN -0.100 nan 8.300 nan 0.000 0.444 209 Y N 2.877 123.228 120.300 0.085 0.000 2.488 209 Y HA 0.340 4.890 4.550 0.000 0.000 0.330 209 Y C -0.521 175.301 175.900 -0.131 0.000 1.013 209 Y CA -1.514 56.589 58.100 0.006 0.000 1.304 209 Y CB 0.754 39.190 38.460 -0.039 0.000 1.098 209 Y HN 0.571 nan 8.280 nan 0.000 0.498 210 D N 3.947 124.109 120.400 -0.398 0.000 2.600 210 D HA 0.454 5.094 4.640 0.000 0.000 0.226 210 D C 0.189 176.121 176.300 -0.613 0.000 1.119 210 D CA 1.014 54.770 54.000 -0.405 0.000 1.051 210 D CB -0.341 40.401 40.800 -0.098 0.000 1.106 210 D HN 0.850 nan 8.370 nan 0.000 0.491 211 G N 0.189 108.375 108.800 -1.023 0.000 2.490 211 G HA2 0.461 4.421 3.960 0.000 0.000 0.308 211 G HA3 0.461 4.421 3.960 0.000 0.000 0.308 211 G C -1.470 173.033 174.900 -0.662 0.000 1.286 211 G CA -0.801 43.848 45.100 -0.752 0.000 0.825 211 G HN 0.137 nan 8.290 nan 0.000 0.479 212 F N -0.869 119.116 119.950 0.060 0.000 2.631 212 F HA 0.696 5.223 4.527 0.000 0.000 0.328 212 F C 1.196 177.141 175.800 0.240 0.000 1.067 212 F CA -0.097 58.011 58.000 0.181 0.000 0.969 212 F CB 2.308 41.384 39.000 0.125 0.000 1.332 212 F HN 0.645 nan 8.300 nan 0.000 0.490 213 A N 0.268 123.300 122.820 0.353 0.000 2.147 213 A HA 0.274 4.594 4.320 0.000 0.000 0.211 213 A C 0.383 178.061 177.584 0.157 0.000 1.160 213 A CA 0.611 52.765 52.037 0.195 0.000 0.781 213 A CB -0.151 18.909 19.000 0.099 0.000 0.842 213 A HN 0.613 nan 8.150 nan 0.000 0.475 214 K N -0.743 119.766 120.400 0.182 0.000 2.435 214 K HA 0.611 4.931 4.320 0.000 0.000 0.251 214 K C -1.691 174.943 176.600 0.056 0.000 0.954 214 K CA -0.654 55.690 56.287 0.094 0.000 0.820 214 K CB 2.846 35.379 32.500 0.055 0.000 1.292 214 K HN -0.080 nan 8.250 nan 0.000 0.436 215 V N 3.311 123.235 119.914 0.016 0.000 2.378 215 V HA 0.310 4.430 4.120 0.000 0.000 0.288 215 V C -2.162 173.903 176.094 -0.048 0.000 1.016 215 V CA -1.819 60.465 62.300 -0.027 0.000 0.840 215 V CB 1.119 32.944 31.823 0.003 0.000 0.994 215 V HN 0.703 nan 8.190 nan 0.000 0.431 216 P HA 0.306 nan 4.420 nan 0.000 0.276 216 P C -0.746 176.524 177.300 -0.050 0.000 1.243 216 P CA -0.097 62.961 63.100 -0.071 0.000 0.768 216 P CB 1.187 32.826 31.700 -0.101 0.000 0.856 217 L N 2.321 123.524 121.223 -0.033 0.000 2.379 217 L HA 0.506 4.846 4.340 0.000 0.000 0.269 217 L C 1.020 177.875 176.870 -0.024 0.000 1.084 217 L CA -1.185 53.640 54.840 -0.024 0.000 0.802 217 L CB 1.070 43.120 42.059 -0.016 0.000 1.175 217 L HN 0.389 nan 8.230 nan 0.000 0.448 218 A N 1.410 124.218 122.820 -0.020 0.000 2.520 218 A HA 0.437 4.757 4.320 0.000 0.000 0.245 218 A C 1.105 178.680 177.584 -0.015 0.000 1.072 218 A CA 0.766 52.792 52.037 -0.018 0.000 0.761 218 A CB -0.210 18.781 19.000 -0.015 0.000 1.004 218 A HN 1.097 nan 8.150 nan 0.000 0.499 219 G N 1.106 109.897 108.800 -0.015 0.000 2.308 219 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 219 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 219 G C 0.415 175.307 174.900 -0.013 0.000 1.032 219 G CA 0.306 45.398 45.100 -0.013 0.000 0.623 219 G HN 1.534 nan 8.290 nan 0.000 0.506 220 Q N 1.132 120.923 119.800 -0.015 0.000 2.373 220 Q HA 0.707 5.047 4.340 0.000 0.000 0.255 220 Q C 0.526 176.517 176.000 -0.016 0.000 0.980 220 Q CA -0.070 55.725 55.803 -0.014 0.000 0.882 220 Q CB 1.212 29.941 28.738 -0.015 0.000 1.249 220 Q HN 1.350 nan 8.270 nan 0.000 0.438 221 A N 2.092 124.905 122.820 -0.013 0.000 2.555 221 A HA -0.015 4.305 4.320 0.000 0.000 0.233 221 A C 1.147 178.722 177.584 -0.015 0.000 1.060 221 A CA 0.373 52.403 52.037 -0.012 0.000 0.759 221 A CB 0.369 19.364 19.000 -0.009 0.000 0.995 221 A HN 0.955 nan 8.150 nan 0.000 0.506 222 S N 0.451 116.142 115.700 -0.015 0.000 2.419 222 S HA -0.167 4.303 4.470 0.000 0.000 0.235 222 S C 2.002 176.593 174.600 -0.015 0.000 1.019 222 S CA 2.286 60.475 58.200 -0.018 0.000 0.982 222 S CB -0.710 62.480 63.200 -0.016 0.000 0.789 222 S HN 1.106 nan 8.310 nan 0.000 0.490 223 T N -0.538 114.010 114.554 -0.010 0.000 2.915 223 T HA 0.026 4.376 4.350 0.000 0.000 0.269 223 T C 0.677 175.372 174.700 -0.008 0.000 1.071 223 T CA 0.544 62.640 62.100 -0.007 0.000 1.132 223 T CB -0.274 68.591 68.868 -0.005 0.000 0.878 223 T HN 0.234 nan 8.240 nan 0.000 0.479 224 E N 1.188 121.381 120.200 -0.012 0.000 2.373 224 E HA 0.418 4.768 4.350 0.000 0.000 0.263 224 E C 1.377 177.965 176.600 -0.019 0.000 1.073 224 E CA 0.420 56.813 56.400 -0.013 0.000 0.894 224 E CB 0.511 30.203 29.700 -0.013 0.000 1.008 224 E HN 0.439 nan 8.360 nan 0.000 0.420 225 G N 2.272 111.063 108.800 -0.016 0.000 2.244 225 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 225 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 225 G C 0.071 174.949 174.900 -0.036 0.000 1.002 225 G CA 0.988 46.074 45.100 -0.024 0.000 0.740 225 G HN 0.504 nan 8.290 nan 0.000 0.516 226 D N 0.335 120.723 120.400 -0.019 0.000 2.177 226 D HA 0.651 5.291 4.640 0.000 0.000 0.247 226 D C 0.378 176.702 176.300 0.040 0.000 1.063 226 D CA 0.450 54.442 54.000 -0.013 0.000 0.867 226 D CB 1.180 41.976 40.800 -0.006 0.000 1.168 226 D HN 0.530 nan 8.370 nan 0.000 0.445 227 S N 2.113 117.874 115.700 0.101 0.000 2.638 227 S HA 0.522 4.992 4.470 0.000 0.000 0.274 227 S C -0.589 174.201 174.600 0.316 0.000 1.157 227 S CA -1.060 57.250 58.200 0.184 0.000 0.826 227 S CB 0.504 63.828 63.200 0.206 0.000 1.139 227 S HN 0.387 nan 8.310 nan 0.000 0.474 228 L N 2.014 123.376 121.223 0.232 0.000 2.426 228 L HA 0.289 4.629 4.340 0.000 0.000 0.271 228 L C -0.264 176.713 176.870 0.178 0.000 1.169 228 L CA -0.646 54.316 54.840 0.204 0.000 0.836 228 L CB 0.171 42.278 42.059 0.080 0.000 1.112 228 L HN 0.793 nan 8.230 nan 0.000 0.465 229 Y N 2.246 122.531 120.300 -0.024 0.000 2.465 229 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 229 Y C 1.037 176.755 175.900 -0.304 0.000 1.102 229 Y CA 0.302 58.109 58.100 -0.489 0.000 1.358 229 Y CB 0.734 39.023 38.460 -0.284 0.000 1.213 229 Y HN 0.771 nan 8.280 nan 0.000 0.525 230 G N 3.413 111.619 108.800 -0.992 0.000 2.157 230 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 230 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 230 G C -0.113 174.722 174.900 -0.108 0.000 0.979 230 G CA 0.006 44.742 45.100 -0.607 0.000 0.650 230 G HN 1.285 nan 8.290 nan 0.000 0.529 231 A N -0.539 122.250 122.820 -0.052 0.000 2.317 231 A HA 1.015 5.335 4.320 0.000 0.000 0.327 231 A C 0.764 178.338 177.584 -0.016 0.000 1.178 231 A CA 0.597 52.619 52.037 -0.025 0.000 0.817 231 A CB 1.424 20.403 19.000 -0.035 0.000 1.189 231 A HN 1.675 nan 8.150 nan 0.000 0.489 232 A N 1.410 124.129 122.820 -0.170 0.000 3.513 232 A HA 0.625 4.945 4.320 0.000 0.000 0.195 232 A C 0.975 178.454 177.584 -0.175 0.000 2.063 232 A CA 0.494 52.357 52.037 -0.290 0.000 1.375 232 A CB -0.721 18.020 19.000 -0.433 0.000 1.204 232 A HN 0.796 nan 8.150 nan 0.000 0.385 233 S N 0.054 115.630 115.700 -0.206 0.000 2.580 233 S HA 0.363 4.833 4.470 0.000 0.000 0.274 233 S C 1.136 175.644 174.600 -0.153 0.000 1.329 233 S CA -0.419 57.679 58.200 -0.169 0.000 1.036 233 S CB 0.952 64.030 63.200 -0.204 0.000 0.919 233 S HN 0.399 nan 8.310 nan 0.000 0.515 234 L N 1.332 122.487 121.223 -0.114 0.000 2.201 234 L HA 0.003 4.343 4.340 0.000 0.000 0.212 234 L C 0.839 177.632 176.870 -0.129 0.000 1.105 234 L CA 0.871 55.651 54.840 -0.101 0.000 0.775 234 L CB -0.142 41.875 42.059 -0.070 0.000 0.913 234 L HN 0.520 nan 8.230 nan 0.000 0.440 235 N N -0.398 118.212 118.700 -0.150 0.000 2.716 235 N HA 0.074 4.814 4.740 0.000 0.000 0.253 235 N C -0.016 175.353 175.510 -0.235 0.000 1.170 235 N CA -0.182 52.767 53.050 -0.168 0.000 0.807 235 N CB 0.851 39.261 38.487 -0.129 0.000 1.183 235 N HN -0.110 nan 8.380 nan 0.000 0.524 236 D N 1.058 121.244 120.400 -0.358 0.000 2.081 236 D HA -0.046 4.594 4.640 0.000 0.000 0.194 236 D C 0.594 176.455 176.300 -0.732 0.000 0.986 236 D CA 1.693 55.282 54.000 -0.685 0.000 0.837 236 D CB 0.096 40.275 40.800 -1.036 0.000 0.985 236 D HN 0.518 nan 8.370 nan 0.000 0.448 237 F N -0.654 119.269 119.950 -0.046 0.000 2.688 237 F HA 0.442 4.970 4.527 0.000 0.000 0.310 237 F C 1.405 177.249 175.800 0.072 0.000 1.098 237 F CA 0.165 58.173 58.000 0.014 0.000 1.228 237 F CB 0.531 39.526 39.000 -0.009 0.000 1.042 237 F HN 0.075 nan 8.300 nan 0.000 0.557 238 G N 0.977 109.819 108.800 0.070 0.000 2.584 238 G HA2 0.027 3.987 3.960 0.000 0.000 0.229 238 G HA3 0.027 3.987 3.960 0.000 0.000 0.229 238 G C -0.287 174.612 174.900 -0.002 0.000 1.320 238 G CA -0.407 44.694 45.100 0.001 0.000 0.891 238 G HN 0.753 nan 8.290 nan 0.000 0.573 239 S N -1.700 113.992 115.700 -0.013 0.000 2.656 239 S HA 0.779 5.249 4.470 0.000 0.000 0.273 239 S C -0.854 173.812 174.600 0.109 0.000 1.168 239 S CA -0.848 57.342 58.200 -0.016 0.000 0.817 239 S CB 1.947 65.100 63.200 -0.078 0.000 1.146 239 S HN 1.166 nan 8.310 nan 0.000 0.475 240 L N 1.029 122.362 121.223 0.184 0.000 2.317 240 L HA 0.795 5.135 4.340 0.000 0.000 0.281 240 L C -0.164 176.834 176.870 0.214 0.000 1.024 240 L CA -0.892 54.094 54.840 0.243 0.000 0.810 240 L CB 1.703 43.983 42.059 0.368 0.000 1.240 240 L HN 0.959 nan 8.230 nan 0.000 0.427 241 A N 3.886 126.802 122.820 0.160 0.000 2.287 241 A HA 0.752 5.072 4.320 0.000 0.000 0.317 241 A C -0.687 177.140 177.584 0.406 0.000 1.220 241 A CA -0.458 51.724 52.037 0.243 0.000 0.835 241 A CB 1.190 20.153 19.000 -0.062 0.000 1.180 241 A HN 0.407 nan 8.150 nan 0.000 0.500 242 V N 3.252 123.440 119.914 0.457 0.000 2.628 242 V HA 0.850 4.970 4.120 0.000 0.000 0.306 242 V C 0.079 176.391 176.094 0.363 0.000 1.045 242 V CA -0.616 61.895 62.300 0.352 0.000 0.905 242 V CB 1.633 33.590 31.823 0.222 0.000 0.997 242 V HN 1.169 nan 8.190 nan 0.000 0.436 243 R N 1.983 122.579 120.500 0.160 0.000 2.716 243 R HA 0.800 5.140 4.340 0.000 0.000 0.271 243 R C -2.209 174.065 176.300 -0.043 0.000 1.028 243 R CA -0.865 55.243 56.100 0.015 0.000 0.883 243 R CB 1.855 31.936 30.300 -0.365 0.000 1.250 243 R HN 0.291 nan 8.270 nan 0.000 0.465 244 V N 2.405 122.249 119.914 -0.117 0.000 2.407 244 V HA 0.144 4.264 4.120 0.000 0.000 0.278 244 V C 1.090 177.115 176.094 -0.114 0.000 1.037 244 V CA -0.539 61.595 62.300 -0.276 0.000 0.900 244 V CB 1.616 33.213 31.823 -0.376 0.000 0.983 244 V HN 0.738 nan 8.190 nan 0.000 0.459 245 V N 3.822 123.701 119.914 -0.058 0.000 2.719 245 V HA -0.077 4.043 4.120 0.000 0.000 0.252 245 V C 1.041 177.221 176.094 0.144 0.000 1.065 245 V CA 0.742 63.104 62.300 0.104 0.000 1.086 245 V CB -0.843 31.065 31.823 0.141 0.000 0.700 245 V HN 0.927 nan 8.190 nan 0.000 0.467 246 N N 1.022 119.717 118.700 -0.009 0.000 2.416 246 N HA 0.060 4.800 4.740 0.000 0.000 0.246 246 N C -0.294 175.195 175.510 -0.034 0.000 1.260 246 N CA 0.098 53.132 53.050 -0.026 0.000 0.897 246 N CB 0.038 38.464 38.487 -0.102 0.000 1.110 246 N HN 0.199 nan 8.380 nan 0.000 0.439 247 D N 0.884 121.276 120.400 -0.014 0.000 2.390 247 D HA -0.017 4.623 4.640 0.000 0.000 0.249 247 D C 0.202 176.368 176.300 -0.223 0.000 1.144 247 D CA -0.006 53.951 54.000 -0.072 0.000 0.880 247 D CB 0.255 41.021 40.800 -0.057 0.000 1.182 247 D HN 0.504 nan 8.370 nan 0.000 0.451 248 H N 0.956 119.836 119.070 -0.317 0.000 2.764 248 H HA 0.162 4.718 4.556 0.000 0.000 0.341 248 H C -0.085 175.156 175.328 -0.145 0.000 1.072 248 H CA -0.387 55.493 56.048 -0.280 0.000 1.444 248 H CB 0.652 30.182 29.762 -0.386 0.000 1.458 248 H HN 0.210 nan 8.280 nan 0.000 0.572 249 N N 2.806 121.461 118.700 -0.075 0.000 2.466 249 N HA 0.179 4.920 4.740 0.000 0.000 0.294 249 N C -1.982 173.536 175.510 0.013 0.000 1.129 249 N CA -2.579 50.443 53.050 -0.047 0.000 0.931 249 N CB 1.527 40.005 38.487 -0.015 0.000 1.193 249 N HN 0.239 nan 8.380 nan 0.000 0.500 250 P HA -0.037 nan 4.420 nan 0.000 0.226 250 P C -0.312 177.012 177.300 0.039 0.000 1.146 250 P CA 1.040 64.161 63.100 0.034 0.000 0.773 250 P CB -0.011 31.703 31.700 0.024 0.000 0.772 251 T N 1.073 115.661 114.554 0.057 0.000 2.946 251 T HA 0.020 4.370 4.350 0.000 0.000 0.311 251 T C 0.464 175.207 174.700 0.072 0.000 1.063 251 T CA 0.124 62.272 62.100 0.080 0.000 1.139 251 T CB 0.266 69.223 68.868 0.147 0.000 0.994 251 T HN 0.056 nan 8.240 nan 0.000 0.547 252 K N 3.223 123.669 120.400 0.076 0.000 2.284 252 K HA 0.441 4.761 4.320 0.000 0.000 0.287 252 K C -0.572 176.077 176.600 0.081 0.000 1.081 252 K CA -0.170 56.151 56.287 0.058 0.000 0.910 252 K CB 0.389 32.916 32.500 0.044 0.000 1.088 252 K HN 0.430 nan 8.250 nan 0.000 0.478 253 L N 1.976 123.214 121.223 0.025 0.000 2.409 253 L HA 0.466 4.806 4.340 0.000 0.000 0.262 253 L C -0.298 176.551 176.870 -0.035 0.000 0.992 253 L CA -0.769 54.059 54.840 -0.020 0.000 0.817 253 L CB 2.563 44.579 42.059 -0.072 0.000 1.350 253 L HN 0.660 nan 8.230 nan 0.000 0.411 254 T N -1.847 112.684 114.554 -0.038 0.000 2.912 254 T HA 0.742 5.092 4.350 0.000 0.000 0.299 254 T C -0.703 173.997 174.700 0.000 0.000 1.052 254 T CA -0.723 61.367 62.100 -0.015 0.000 0.996 254 T CB 1.939 70.804 68.868 -0.005 0.000 1.070 254 T HN 0.396 nan 8.240 nan 0.000 0.465 255 S N 1.175 116.902 115.700 0.045 0.000 2.568 255 S HA 0.709 5.179 4.470 0.000 0.000 0.293 255 S C -1.005 173.631 174.600 0.061 0.000 1.089 255 S CA -1.093 57.165 58.200 0.097 0.000 0.945 255 S CB 1.627 64.995 63.200 0.280 0.000 1.077 255 S HN 0.718 nan 8.310 nan 0.000 0.485 256 K N 1.362 121.780 120.400 0.030 0.000 2.443 256 K HA 0.527 4.847 4.320 0.000 0.000 0.252 256 K C -1.639 174.930 176.600 -0.051 0.000 0.933 256 K CA -0.609 55.673 56.287 -0.009 0.000 0.792 256 K CB 1.744 34.237 32.500 -0.012 0.000 1.185 256 K HN 0.344 nan 8.250 nan 0.000 0.425 257 I N 3.130 123.658 120.570 -0.070 0.000 2.354 257 I HA 0.280 4.450 4.170 0.000 0.000 0.286 257 I C -0.140 175.922 176.117 -0.091 0.000 1.007 257 I CA -0.343 60.903 61.300 -0.090 0.000 1.167 257 I CB 1.161 39.116 38.000 -0.075 0.000 1.320 257 I HN 0.262 nan 8.210 nan 0.000 0.458 258 R N 4.877 125.336 120.500 -0.068 0.000 2.221 258 R HA 0.566 4.906 4.340 0.000 0.000 0.327 258 R C -0.894 175.290 176.300 -0.194 0.000 1.033 258 R CA -0.663 55.341 56.100 -0.159 0.000 0.887 258 R CB 1.271 31.538 30.300 -0.055 0.000 1.057 258 R HN 0.327 nan 8.270 nan 0.000 0.455 259 V N 5.156 124.841 119.914 -0.381 0.000 2.406 259 V HA 0.215 4.335 4.120 0.000 0.000 0.272 259 V C -0.640 175.120 176.094 -0.557 0.000 1.043 259 V CA -0.502 61.583 62.300 -0.359 0.000 0.915 259 V CB 0.396 32.029 31.823 -0.318 0.000 0.988 259 V HN 0.569 nan 8.190 nan 0.000 0.466 260 Y N 4.566 124.704 120.300 -0.271 0.000 2.352 260 Y HA 0.665 5.216 4.550 0.000 0.000 0.339 260 Y C 0.200 175.894 175.900 -0.343 0.000 0.992 260 Y CA -0.673 57.277 58.100 -0.250 0.000 1.100 260 Y CB 1.843 40.166 38.460 -0.228 0.000 1.192 260 Y HN 0.481 nan 8.280 nan 0.000 0.458 261 M N 4.619 124.054 119.600 -0.275 0.000 2.395 261 M HA 0.439 4.919 4.480 0.000 0.000 0.307 261 M C -1.829 174.222 176.300 -0.414 0.000 1.091 261 M CA -0.686 54.265 55.300 -0.582 0.000 0.919 261 M CB 2.047 34.206 32.600 -0.736 0.000 1.662 261 M HN 0.789 nan 8.290 nan 0.000 0.440 262 K N 6.217 126.343 120.400 -0.456 0.000 2.545 262 K HA 0.620 4.940 4.320 0.000 0.000 0.252 262 K C -2.833 173.515 176.600 -0.420 0.000 0.948 262 K CA -1.455 54.621 56.287 -0.351 0.000 0.827 262 K CB 2.144 34.493 32.500 -0.250 0.000 1.128 262 K HN 0.292 nan 8.250 nan 0.000 0.429 263 P HA 0.105 nan 4.420 nan 0.000 0.282 263 P C -1.558 175.489 177.300 -0.421 0.000 1.262 263 P CA -0.204 62.438 63.100 -0.762 0.000 0.773 263 P CB 0.602 31.436 31.700 -1.443 0.000 0.879 264 K N 1.777 121.999 120.400 -0.297 0.000 2.375 264 K HA 0.523 4.843 4.320 0.000 0.000 0.249 264 K C -0.816 175.614 176.600 -0.282 0.000 0.942 264 K CA -0.965 55.104 56.287 -0.363 0.000 0.806 264 K CB 1.082 33.263 32.500 -0.531 0.000 1.227 264 K HN 0.480 nan 8.250 nan 0.000 0.430 265 H N -1.121 117.970 119.070 0.036 0.000 2.889 265 H HA -0.108 4.449 4.556 0.000 0.000 0.324 265 H C -0.900 174.474 175.328 0.076 0.000 1.274 265 H CA 0.029 56.107 56.048 0.050 0.000 1.176 265 H CB -1.645 28.154 29.762 0.062 0.000 1.479 265 H HN 0.326 nan 8.280 nan 0.000 0.438 266 V N 1.192 121.174 119.914 0.114 0.000 2.583 266 V HA 0.380 4.500 4.120 0.000 0.000 0.287 266 V C 0.879 176.956 176.094 -0.029 0.000 1.051 266 V CA 0.008 62.360 62.300 0.086 0.000 1.010 266 V CB 1.627 33.464 31.823 0.022 0.000 0.988 266 V HN 0.386 nan 8.190 nan 0.000 0.478 267 R N 2.723 123.159 120.500 -0.107 0.000 2.574 267 R HA 0.765 5.105 4.340 0.000 0.000 0.288 267 R C -1.443 174.514 176.300 -0.572 0.000 1.004 267 R CA -0.599 55.248 56.100 -0.421 0.000 0.895 267 R CB 2.448 32.459 30.300 -0.481 0.000 1.191 267 R HN 0.672 nan 8.270 nan 0.000 0.444 268 V N -1.323 118.111 119.914 -0.800 0.000 3.007 268 V HA 0.726 4.846 4.120 0.000 0.000 0.311 268 V C -0.961 174.787 176.094 -0.576 0.000 1.120 268 V CA -0.968 60.985 62.300 -0.579 0.000 0.980 268 V CB 2.627 33.923 31.823 -0.877 0.000 1.033 268 V HN 0.671 nan 8.190 nan 0.000 0.429 269 W N -0.148 121.220 121.300 0.112 0.000 2.950 269 W HA 0.555 5.215 4.660 0.000 0.000 0.340 269 W C -0.563 176.154 176.519 0.330 0.000 1.139 269 W CA -0.726 56.754 57.345 0.226 0.000 1.188 269 W CB 1.902 31.525 29.460 0.270 0.000 1.426 269 W HN 1.143 nan 8.180 nan 0.000 0.531 270 C N 2.898 122.507 119.300 0.515 0.000 2.329 270 C HA -0.165 4.295 4.460 0.000 0.000 0.248 270 C C -1.557 173.619 174.990 0.310 0.000 1.015 270 C CA -1.152 58.076 59.018 0.350 0.000 2.869 270 C CB -2.550 25.354 27.740 0.274 0.000 1.688 270 C HN 0.121 nan 8.230 nan 0.000 0.347 271 P HA 0.397 nan 4.420 nan 0.000 0.271 271 P C -0.073 177.235 177.300 0.014 0.000 1.218 271 P CA 0.609 63.772 63.100 0.105 0.000 0.780 271 P CB 0.684 32.444 31.700 0.099 0.000 0.901 272 R N 1.829 122.287 120.500 -0.069 0.000 2.808 272 R HA 0.547 4.887 4.340 0.000 0.000 0.272 272 R C -2.360 173.840 176.300 -0.167 0.000 0.995 272 R CA -2.184 53.846 56.100 -0.116 0.000 0.917 272 R CB 1.269 31.466 30.300 -0.172 0.000 1.217 272 R HN 0.379 nan 8.270 nan 0.000 0.471 273 P HA 0.106 nan 4.420 nan 0.000 0.271 273 P C -2.353 174.750 177.300 -0.329 0.000 1.218 273 P CA -1.014 61.968 63.100 -0.197 0.000 0.780 273 P CB 0.066 31.688 31.700 -0.129 0.000 0.901 274 P HA 0.180 nan 4.420 nan 0.000 0.272 274 P C -0.108 177.025 177.300 -0.279 0.000 1.240 274 P CA -0.422 62.313 63.100 -0.609 0.000 0.791 274 P CB 0.621 31.826 31.700 -0.825 0.000 0.978 275 R N 1.092 121.470 120.500 -0.202 0.000 2.458 275 R HA 0.253 4.593 4.340 0.000 0.000 0.303 275 R C 0.952 177.138 176.300 -0.190 0.000 1.013 275 R CA 0.692 56.680 56.100 -0.187 0.000 1.026 275 R CB -0.581 29.524 30.300 -0.325 0.000 0.948 275 R HN 0.555 nan 8.270 nan 0.000 0.417 276 A N 4.427 127.152 122.820 -0.159 0.000 2.014 276 A HA 0.172 4.492 4.320 0.000 0.000 0.210 276 A C 0.273 177.777 177.584 -0.133 0.000 1.188 276 A CA 0.649 52.608 52.037 -0.130 0.000 0.731 276 A CB 0.047 18.980 19.000 -0.111 0.000 0.858 276 A HN 0.554 nan 8.150 nan 0.000 0.464 277 V N -3.634 116.190 119.914 -0.151 0.000 2.994 277 V HA 0.624 4.744 4.120 0.000 0.000 0.318 277 V C -3.156 172.847 176.094 -0.151 0.000 1.085 277 V CA -2.976 59.246 62.300 -0.129 0.000 0.998 277 V CB 0.965 32.710 31.823 -0.129 0.000 1.063 277 V HN 0.050 nan 8.190 nan 0.000 0.447 278 P HA 0.149 nan 4.420 nan 0.000 0.265 278 P C -1.100 176.213 177.300 0.023 0.000 1.187 278 P CA 0.366 63.440 63.100 -0.042 0.000 0.766 278 P CB -0.060 31.654 31.700 0.024 0.000 0.820 279 Y N 1.454 121.835 120.300 0.135 0.000 2.397 279 Y HA 0.157 4.707 4.550 0.000 0.000 0.335 279 Y C 0.507 176.553 175.900 0.243 0.000 1.213 279 Y CA 0.769 58.969 58.100 0.165 0.000 1.391 279 Y CB 0.256 38.786 38.460 0.117 0.000 1.293 279 Y HN 0.357 nan 8.280 nan 0.000 0.557 280 Y N 2.170 122.620 120.300 0.249 0.000 2.535 280 Y HA 0.526 5.077 4.550 0.000 0.000 0.351 280 Y C 0.160 176.123 175.900 0.105 0.000 1.050 280 Y CA -0.243 57.944 58.100 0.145 0.000 1.168 280 Y CB 0.436 38.968 38.460 0.119 0.000 1.116 280 Y HN 0.793 nan 8.280 nan 0.000 0.654 281 G N 3.633 112.410 108.800 -0.039 0.000 2.610 281 G HA2 -0.197 3.763 3.960 0.000 0.000 0.304 281 G HA3 -0.197 3.763 3.960 0.000 0.000 0.304 281 G C -2.197 172.656 174.900 -0.079 0.000 1.309 281 G CA -0.515 44.506 45.100 -0.132 0.000 0.906 281 G HN 0.242 nan 8.290 nan 0.000 0.521 282 P HA 0.199 nan 4.420 nan 0.000 0.229 282 P C 1.372 178.616 177.300 -0.094 0.000 1.160 282 P CA 1.759 64.772 63.100 -0.145 0.000 0.777 282 P CB 0.045 31.655 31.700 -0.149 0.000 0.814 283 G N -0.287 108.496 108.800 -0.028 0.000 2.532 283 G HA2 0.309 4.269 3.960 0.000 0.000 0.291 283 G HA3 0.309 4.269 3.960 0.000 0.000 0.291 283 G C 0.634 175.618 174.900 0.140 0.000 1.349 283 G CA -0.142 44.980 45.100 0.037 0.000 1.038 283 G HN 0.009 nan 8.290 nan 0.000 0.518 284 V N -1.807 118.217 119.914 0.184 0.000 3.620 284 V HA 0.177 4.297 4.120 0.000 0.000 0.286 284 V C -0.155 176.031 176.094 0.154 0.000 1.288 284 V CA -0.417 62.031 62.300 0.246 0.000 1.178 284 V CB -1.101 30.878 31.823 0.262 0.000 0.986 284 V HN 0.306 nan 8.190 nan 0.000 0.431 285 D N 2.234 122.695 120.400 0.102 0.000 2.423 285 D HA 0.287 4.927 4.640 0.000 0.000 0.238 285 D C -0.343 176.062 176.300 0.175 0.000 1.142 285 D CA 0.741 54.749 54.000 0.014 0.000 0.884 285 D CB 0.699 41.568 40.800 0.114 0.000 1.199 285 D HN 0.661 nan 8.370 nan 0.000 0.438 286 Y N -1.294 119.139 120.300 0.221 0.000 2.605 286 Y HA 0.568 5.118 4.550 0.000 0.000 0.343 286 Y C 0.553 176.413 175.900 -0.066 0.000 1.036 286 Y CA -1.091 57.071 58.100 0.102 0.000 1.065 286 Y CB 1.857 40.338 38.460 0.035 0.000 1.288 286 Y HN 0.296 nan 8.280 nan 0.000 0.481 287 K N -0.717 119.688 120.400 0.008 0.000 3.130 287 K HA 0.052 4.372 4.320 0.000 0.000 0.201 287 K C 0.129 176.642 176.600 -0.145 0.000 1.858 287 K CA 0.471 56.631 56.287 -0.212 0.000 1.442 287 K CB 0.376 32.372 32.500 -0.840 0.000 2.171 287 K HN 0.784 nan 8.250 nan 0.000 0.617 288 D N 0.341 120.646 120.400 -0.158 0.000 2.394 288 D HA 0.025 4.666 4.640 0.000 0.000 0.237 288 D C 0.995 177.258 176.300 -0.062 0.000 1.028 288 D CA 1.055 54.998 54.000 -0.096 0.000 0.937 288 D CB -0.239 40.509 40.800 -0.086 0.000 1.072 288 D HN 0.292 nan 8.370 nan 0.000 0.457 289 G N 1.394 110.164 108.800 -0.051 0.000 3.401 289 G HA2 0.230 4.190 3.960 0.000 0.000 0.251 289 G HA3 0.230 4.190 3.960 0.000 0.000 0.251 289 G C 1.050 175.901 174.900 -0.081 0.000 0.960 289 G CA -0.197 44.871 45.100 -0.054 0.000 1.900 289 G HN 0.160 nan 8.290 nan 0.000 0.645 290 L N 0.083 121.247 121.223 -0.098 0.000 2.551 290 L HA 0.098 4.438 4.340 0.000 0.000 0.228 290 L C 1.726 178.523 176.870 -0.123 0.000 1.153 290 L CA 0.439 55.192 54.840 -0.146 0.000 0.851 290 L CB 0.066 42.026 42.059 -0.166 0.000 0.959 290 L HN 0.423 nan 8.230 nan 0.000 0.451 291 A N 0.463 123.231 122.820 -0.087 0.000 3.064 291 A HA 0.398 4.718 4.320 0.000 0.000 0.339 291 A C -0.990 176.557 177.584 -0.061 0.000 1.078 291 A CA -0.836 51.159 52.037 -0.072 0.000 0.869 291 A CB -0.150 18.817 19.000 -0.056 0.000 1.067 291 A HN 0.029 nan 8.150 nan 0.000 0.480 292 P HA -0.021 nan 4.420 nan 0.000 0.221 292 P C 0.158 177.432 177.300 -0.043 0.000 1.150 292 P CA 0.599 63.665 63.100 -0.056 0.000 0.800 292 P CB 0.187 31.846 31.700 -0.068 0.000 0.787 293 L N 2.294 123.491 121.223 -0.043 0.000 2.350 293 L HA 0.368 4.708 4.340 0.000 0.000 0.275 293 L C -1.378 175.474 176.870 -0.029 0.000 1.099 293 L CA -1.720 53.100 54.840 -0.034 0.000 0.808 293 L CB 0.025 42.063 42.059 -0.035 0.000 1.149 293 L HN 0.019 nan 8.230 nan 0.000 0.442 294 P HA 0.355 nan 4.420 nan 0.000 0.279 294 P C -0.504 176.785 177.300 -0.019 0.000 1.276 294 P CA -0.554 62.535 63.100 -0.019 0.000 0.801 294 P CB 0.856 32.548 31.700 -0.014 0.000 1.127 295 G N 0.038 108.828 108.800 -0.017 0.000 2.420 295 G HA2 0.546 4.506 3.960 0.000 0.000 0.284 295 G HA3 0.546 4.506 3.960 0.000 0.000 0.284 295 G C -0.853 174.037 174.900 -0.017 0.000 1.177 295 G CA -0.187 44.902 45.100 -0.018 0.000 0.841 295 G HN 0.594 nan 8.290 nan 0.000 0.527 296 K N 0.394 120.782 120.400 -0.020 0.000 2.561 296 K HA 0.522 4.842 4.320 0.000 0.000 0.254 296 K C 0.079 176.662 176.600 -0.030 0.000 0.942 296 K CA -0.278 55.997 56.287 -0.021 0.000 0.818 296 K CB 1.351 33.840 32.500 -0.019 0.000 1.306 296 K HN 0.790 nan 8.250 nan 0.000 0.435 297 G N 2.961 111.741 108.800 -0.034 0.000 2.380 297 G HA2 0.114 4.074 3.960 0.000 0.000 0.242 297 G HA3 0.114 4.074 3.960 0.000 0.000 0.242 297 G C 0.635 175.497 174.900 -0.064 0.000 1.298 297 G CA -0.244 44.828 45.100 -0.045 0.000 0.878 297 G HN 0.679 nan 8.290 nan 0.000 0.542 298 L N 2.172 123.357 121.223 -0.063 0.000 2.079 298 L HA -0.047 4.293 4.340 0.000 0.000 0.210 298 L C 2.550 179.350 176.870 -0.116 0.000 1.081 298 L CA 2.640 57.435 54.840 -0.074 0.000 0.752 298 L CB -0.343 41.681 42.059 -0.059 0.000 0.896 298 L HN 0.623 nan 8.230 nan 0.000 0.433 299 T N -4.055 110.421 114.554 -0.129 0.000 3.243 299 T HA 0.252 4.602 4.350 0.000 0.000 0.264 299 T C 0.394 174.939 174.700 -0.259 0.000 1.000 299 T CA -0.268 61.712 62.100 -0.200 0.000 0.901 299 T CB -0.612 68.170 68.868 -0.142 0.000 1.083 299 T HN 0.151 nan 8.240 nan 0.000 0.559 300 T N 2.243 116.671 114.554 -0.209 0.000 2.779 300 T HA 0.523 4.873 4.350 0.000 0.000 0.280 300 T C -0.616 173.989 174.700 -0.158 0.000 0.987 300 T CA -0.481 61.529 62.100 -0.151 0.000 0.966 300 T CB 0.657 69.490 68.868 -0.057 0.000 0.933 300 T HN 0.202 nan 8.240 nan 0.000 0.442 301 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 301 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 301 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 301 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 301 Y HN 0.000 nan 8.280 nan 0.000 0.758