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 3epf_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 -0.078 118.614 118.700 -0.013 0.000 3.124 25 N HA 0.409 5.149 4.740 0.000 0.000 0.350 25 N C -0.265 175.238 175.510 -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 0.500 119.195 118.700 -0.008 0.000 2.371 26 N HA 0.183 4.923 4.740 0.000 0.000 0.243 26 N C -0.869 174.637 175.510 -0.008 0.000 1.287 26 N CA 0.343 53.388 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 1.200 122.418 121.223 -0.009 0.000 2.330 27 L HA 0.497 4.837 4.340 0.000 0.000 0.271 27 L C -1.970 174.897 176.870 -0.005 0.000 1.013 27 L CA -1.877 52.958 54.840 -0.008 0.000 0.816 27 L CB 1.576 43.628 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 -1.239 176.064 177.300 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 0.352 120.762 120.400 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 0.443 54.446 54.000 0.005 0.000 0.918 29 D CB 0.155 40.987 40.800 0.053 0.000 1.181 29 D HN 0.199 nan 8.370 nan 0.000 0.435 30 T N 2.612 117.166 114.554 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 -0.763 61.358 62.100 0.035 0.000 1.045 30 T CB 0.880 69.748 68.868 -0.001 0.000 0.917 30 T HN 0.069 nan 8.240 nan 0.000 0.484 31 Q N 1.865 121.748 119.800 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 55.373 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 0.233 115.991 115.700 0.097 0.000 2.562 32 S HA 0.356 4.826 4.470 0.000 0.000 0.281 32 S C 0.090 174.710 174.600 0.033 0.000 1.333 32 S CA -0.581 57.657 58.200 0.063 0.000 1.052 32 S CB 0.962 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 1.471 117.188 115.700 0.028 0.000 2.571 33 S HA 0.712 5.182 4.470 0.000 0.000 0.284 33 S C 0.184 174.795 174.600 0.018 0.000 1.128 33 S CA -0.300 57.912 58.200 0.020 0.000 0.970 33 S CB 0.914 64.126 63.200 0.021 0.000 1.039 33 S HN 1.135 nan 8.310 nan 0.000 0.485 34 G N 3.141 111.950 108.800 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 -2.651 172.259 174.900 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 0.478 nan 4.420 nan 0.000 0.274 35 P C -0.831 176.490 177.300 0.036 0.000 1.246 35 P CA 0.018 63.134 63.100 0.027 0.000 0.795 35 P CB 1.536 33.255 31.700 0.031 0.000 1.006 36 A N 0.602 123.449 122.820 0.044 0.000 2.539 36 A HA 0.590 4.911 4.320 0.000 0.000 0.296 36 A C -1.422 176.222 177.584 0.101 0.000 1.073 36 A CA -0.483 51.590 52.037 0.059 0.000 0.700 36 A CB 1.121 20.141 19.000 0.035 0.000 1.296 36 A HN 0.809 nan 8.150 nan 0.000 0.405 37 H N 0.436 119.507 119.070 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 1.916 117.690 115.700 0.124 0.000 2.720 38 S HA 0.357 4.827 4.470 0.000 0.000 0.287 38 S C 0.207 174.840 174.600 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 0.181 4.501 4.320 0.000 0.000 0.193 39 K C -0.353 176.256 176.600 0.016 0.000 1.024 39 K CA 0.303 56.606 56.287 0.027 0.000 1.077 39 K CB 0.059 32.575 32.500 0.028 0.000 0.833 39 K HN 0.577 nan 8.250 nan 0.000 0.517 40 E N 1.789 121.999 120.200 0.016 0.000 2.167 40 E HA 0.045 4.395 4.350 0.000 0.000 0.284 40 E C -0.366 176.237 176.600 0.006 0.000 1.016 40 E CA -0.142 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 0.472 115.028 114.554 0.002 0.000 3.250 41 T HA 0.247 4.597 4.350 0.000 0.000 0.391 41 T C -1.690 173.010 174.700 -0.000 0.000 1.502 41 T CA -1.728 60.371 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 1.571 178.871 177.300 0.001 0.000 1.153 42 P CA 0.464 63.566 63.100 0.003 0.000 0.777 42 P CB 0.040 31.742 31.700 0.004 0.000 0.794 43 A N 0.045 122.864 122.820 -0.001 0.000 1.969 43 A HA -0.002 4.318 4.320 0.000 0.000 0.218 43 A C 1.497 179.080 177.584 -0.002 0.000 1.169 43 A CA 0.618 52.654 52.037 -0.002 0.000 0.635 43 A CB -0.920 18.078 19.000 -0.004 0.000 0.810 43 A HN 0.179 nan 8.150 nan 0.000 0.445 44 L N -0.479 120.743 121.223 -0.002 0.000 2.350 44 L HA 0.501 4.841 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 54.618 54.840 -0.002 0.000 0.808 44 L CB 1.580 43.638 42.059 -0.003 0.000 1.149 44 L HN 0.297 nan 8.230 nan 0.000 0.442 45 T N 1.203 115.757 114.554 0.000 0.000 2.637 45 T HA 0.750 5.100 4.350 0.000 0.000 0.303 45 T C -1.990 172.711 174.700 0.001 0.000 1.288 45 T CA -0.066 62.035 62.100 0.002 0.000 1.040 45 T CB 1.706 70.576 68.868 0.002 0.000 1.644 45 T HN 0.628 nan 8.240 nan 0.000 0.480 46 A N 1.640 124.462 122.820 0.002 0.000 2.768 46 A HA 0.543 4.863 4.320 0.000 0.000 0.298 46 A C 0.879 178.465 177.584 0.003 0.000 1.159 46 A CA 0.059 52.098 52.037 0.002 0.000 0.783 46 A CB 0.255 19.257 19.000 0.003 0.000 1.333 46 A HN 1.480 nan 8.150 nan 0.000 0.412 47 V N 0.096 120.012 119.914 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 2.225 64.526 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 1.944 122.146 120.200 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 1.812 58.214 56.400 0.004 0.000 0.821 48 E CB -0.572 29.130 29.700 0.003 0.000 0.750 48 E HN 0.946 nan 8.360 nan 0.000 0.477 49 T N -3.248 111.309 114.554 0.006 0.000 2.881 49 T HA -0.034 4.316 4.350 0.000 0.000 0.270 49 T C 1.755 176.460 174.700 0.009 0.000 1.068 49 T CA 0.922 63.026 62.100 0.008 0.000 1.131 49 T CB -0.170 68.703 68.868 0.008 0.000 0.871 49 T HN 0.313 nan 8.240 nan 0.000 0.479 50 G N 0.720 109.525 108.800 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 -0.344 122.482 122.820 0.011 0.000 2.311 51 A HA 0.888 5.208 4.320 0.000 0.000 0.334 51 A C 0.250 177.839 177.584 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 20.200 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 0.093 174.797 174.700 0.007 0.000 0.980 52 T CA -0.344 61.761 62.100 0.008 0.000 1.012 52 T CB 0.518 69.391 68.868 0.008 0.000 0.936 52 T HN 0.605 nan 8.240 nan 0.000 0.457 53 N N 4.749 123.453 118.700 0.006 0.000 2.427 53 N HA 0.118 4.858 4.740 0.000 0.000 0.269 53 N C -1.671 173.842 175.510 0.006 0.000 1.235 53 N CA -1.709 51.345 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 0.065 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 0.740 121.967 121.223 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 -0.794 54.049 54.840 0.005 0.000 0.808 55 L CB 1.239 43.301 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 -2.257 173.842 176.094 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 33.165 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 1.788 179.093 177.300 0.009 0.000 1.157 57 P CA 2.526 65.630 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 -1.730 113.977 115.700 0.012 0.000 2.537 58 S HA -0.147 4.323 4.470 0.000 0.000 0.240 58 S C 1.464 176.071 174.600 0.012 0.000 0.981 58 S CA 1.146 59.355 58.200 0.015 0.000 0.948 58 S CB -0.950 62.262 63.200 0.020 0.000 0.759 58 S HN 0.144 nan 8.310 nan 0.000 0.531 59 D N 1.977 122.383 120.400 0.010 0.000 2.213 59 D HA 0.002 4.642 4.640 0.000 0.000 0.205 59 D C 1.915 178.219 176.300 0.006 0.000 0.961 59 D CA 1.796 55.801 54.000 0.008 0.000 0.853 59 D CB -0.097 40.707 40.800 0.007 0.000 0.967 59 D HN 0.751 nan 8.370 nan 0.000 0.496 60 T N -2.374 112.183 114.554 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 -0.259 61.843 62.100 0.003 0.000 0.917 60 T CB 0.241 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 -1.974 117.944 119.914 0.006 0.000 3.181 61 V HA 0.594 4.714 4.120 0.000 0.000 0.308 61 V C -1.635 174.464 176.094 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 1.830 121.636 119.800 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 55.761 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 -0.256 114.309 114.554 0.019 0.000 2.942 63 T HA 0.715 5.065 4.350 0.000 0.000 0.289 63 T C -0.195 174.525 174.700 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 0.680 nan 8.240 nan 0.000 0.512 64 R N -0.298 120.223 120.500 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 55.099 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 0.683 119.753 119.070 -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 -0.531 55.517 56.048 -0.001 0.000 1.397 65 H CB 1.098 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 7.856 127.544 119.914 -0.377 0.000 2.531 66 V HA 0.193 4.314 4.120 0.000 0.000 0.301 66 V C 0.295 176.131 176.094 -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 0.302 176.348 176.117 -0.119 0.000 1.078 67 I CA -0.266 60.896 61.300 -0.231 0.000 1.292 67 I CB 1.107 39.017 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 0.685 29.401 28.738 -0.036 0.000 1.183 68 Q HN 0.449 nan 8.270 nan 0.000 0.392 69 K N 2.873 123.254 120.400 -0.032 0.000 2.374 69 K HA 0.237 4.557 4.320 0.000 0.000 0.202 69 K C -0.061 176.527 176.600 -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 1.629 122.116 120.500 -0.020 0.000 2.490 70 R HA 0.152 4.492 4.340 0.000 0.000 0.278 70 R C 0.287 176.577 176.300 -0.016 0.000 1.069 70 R CA 0.247 56.336 56.100 -0.018 0.000 1.080 70 R CB 1.022 31.311 30.300 -0.018 0.000 1.030 70 R HN 0.080 nan 8.270 nan 0.000 0.491 71 T N -1.471 113.074 114.554 -0.015 0.000 2.887 71 T HA 0.397 4.747 4.350 0.000 0.000 0.292 71 T C 0.219 174.909 174.700 -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 1.084 121.574 120.500 -0.017 0.000 2.831 72 R HA 0.252 4.592 4.340 0.000 0.000 0.337 72 R C 1.795 178.083 176.300 -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 0.129 115.820 115.700 -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 59.194 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 1.109 121.302 120.200 -0.011 0.000 2.474 74 E HA 0.063 4.413 4.350 0.000 0.000 0.194 74 E C 0.848 177.450 176.600 0.004 0.000 1.041 74 E CA 0.553 56.950 56.400 -0.006 0.000 0.874 74 E CB 0.162 29.857 29.700 -0.008 0.000 0.914 74 E HN 0.764 nan 8.360 nan 0.000 0.498 75 S N -0.322 115.372 115.700 -0.011 0.000 2.568 75 S HA 0.034 4.504 4.470 0.000 0.000 0.232 75 S C 0.698 175.271 174.600 -0.045 0.000 0.975 75 S CA -0.251 57.932 58.200 -0.028 0.000 0.949 75 S CB -0.040 63.124 63.200 -0.059 0.000 0.829 75 S HN 0.176 nan 8.310 nan 0.000 0.479 76 T N -0.704 113.839 114.554 -0.019 0.000 2.900 76 T HA 0.325 4.675 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 2.060 64.381 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 -0.175 120.082 120.200 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 1.607 58.062 56.400 0.092 0.000 0.799 78 E CB -0.225 29.498 29.700 0.039 0.000 0.752 78 E HN 0.574 nan 8.360 nan 0.000 0.449 79 S N 0.513 116.243 115.700 0.050 0.000 2.428 79 S HA -0.093 4.377 4.470 0.000 0.000 0.230 79 S C 1.533 176.140 174.600 0.012 0.000 1.014 79 S CA 0.364 58.576 58.200 0.020 0.000 0.957 79 S CB -0.254 62.953 63.200 0.011 0.000 0.784 79 S HN 0.247 nan 8.310 nan 0.000 0.499 80 F N 1.130 120.984 119.950 -0.161 0.000 2.186 80 F HA 0.041 4.568 4.527 0.000 0.000 0.299 80 F C 1.184 176.747 175.800 -0.395 0.000 1.090 80 F CA 1.078 58.885 58.000 -0.321 0.000 1.307 80 F CB -0.144 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 -0.141 119.760 119.950 -0.082 0.000 2.721 81 F HA 0.385 4.912 4.527 0.000 0.000 0.301 81 F C 1.791 177.460 175.800 -0.218 0.000 1.096 81 F CA 0.265 58.142 58.000 -0.205 0.000 1.308 81 F CB -0.883 38.022 39.000 -0.159 0.000 1.086 81 F HN -0.074 nan 8.300 nan 0.000 0.587 82 A N 1.003 123.812 122.820 -0.018 0.000 3.004 82 A HA 0.311 4.631 4.320 0.000 0.000 0.254 82 A C 0.304 177.829 177.584 -0.099 0.000 1.857 82 A CA 0.397 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 -0.740 174.187 174.900 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 0.230 177.773 177.584 -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 0.417 4.877 4.460 0.000 0.000 0.410 86 C C 1.520 176.336 174.990 -0.291 0.000 1.339 86 C CA 0.414 59.110 59.018 -0.536 0.000 1.810 86 C CB -0.944 26.483 27.740 -0.523 0.000 2.549 86 C HN 1.073 nan 8.230 nan 0.000 0.589 87 V N 3.337 123.070 119.914 -0.301 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 62.970 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 -1.424 175.848 177.584 -0.520 0.000 1.055 88 A CA -0.464 51.197 52.037 -0.626 0.000 0.683 88 A CB 1.232 19.316 19.000 -1.526 0.000 1.278 88 A HN 0.292 nan 8.150 nan 0.000 0.412 89 I N 2.438 122.771 120.570 -0.394 0.000 2.495 89 I HA 0.311 4.481 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 5.242 125.687 120.570 -0.208 0.000 2.395 90 I HA 0.265 4.435 4.170 0.000 0.000 0.289 90 I C 0.335 176.428 176.117 -0.039 0.000 1.023 90 I CA -0.120 61.115 61.300 -0.107 0.000 1.350 90 I CB 1.167 39.126 38.000 -0.068 0.000 1.409 90 I HN 0.595 nan 8.210 nan 0.000 0.507 91 E N 6.620 126.814 120.200 -0.008 0.000 2.199 91 E HA 0.633 4.983 4.350 0.000 0.000 0.269 91 E C -1.537 175.077 176.600 0.024 0.000 0.899 91 E CA -0.777 55.627 56.400 0.007 0.000 0.772 91 E CB 2.167 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 1.911 33.788 31.823 0.091 0.000 1.003 92 V HN 0.581 nan 8.190 nan 0.000 0.425 93 D N 3.384 123.762 120.400 -0.036 0.000 2.441 93 D HA 0.250 4.890 4.640 0.000 0.000 0.231 93 D C 0.134 176.373 176.300 -0.102 0.000 1.073 93 D CA -0.081 53.886 54.000 -0.055 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 2.780 121.415 118.700 -0.108 0.000 2.542 94 N HA -0.024 4.716 4.740 0.000 0.000 0.234 94 N C -0.963 174.472 175.510 -0.125 0.000 1.257 94 N CA 0.190 53.140 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 1.358 177.881 176.600 -0.127 0.000 1.046 103 K CA 1.057 57.251 56.287 -0.157 0.000 0.930 103 K CB -1.078 31.359 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 -0.116 0.000 2.456 104 L HA -0.076 4.264 4.340 0.000 0.000 0.224 104 L C 0.757 177.706 176.870 0.132 0.000 1.148 104 L CA 0.360 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 0.178 0.000 1.118 105 F CA -0.968 57.136 58.000 0.172 0.000 0.959 105 F CB 1.057 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 1.320 117.165 115.700 0.241 0.000 2.599 106 S HA 0.856 5.326 4.470 0.000 0.000 0.287 106 S C -1.490 173.290 174.600 0.299 0.000 1.105 106 S CA -0.808 57.456 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 2.017 122.061 119.914 0.216 0.000 2.531 107 V HA 0.506 4.626 4.120 0.000 0.000 0.301 107 V C -1.453 174.790 176.094 0.248 0.000 1.034 107 V CA -0.624 61.819 62.300 0.238 0.000 0.865 107 V CB 1.529 33.466 31.823 0.191 0.000 0.995 107 V HN 0.928 nan 8.190 nan 0.000 0.424 108 W N 5.557 126.898 121.300 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 -1.425 55.949 57.345 0.050 0.000 1.224 108 W CB 1.477 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 -0.114 175.784 176.600 -1.171 0.000 1.057 109 K CA 0.004 55.952 56.287 -0.566 0.000 0.971 109 K CB -0.012 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 -0.944 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 0.759 61.430 61.300 -1.048 0.000 1.426 110 I CB 0.338 38.128 38.000 -0.350 0.000 1.367 110 I HN 0.673 nan 8.210 nan 0.000 0.563 111 T N 4.799 119.111 114.554 -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 61.505 62.100 -0.066 0.000 1.022 111 T CB 0.914 69.680 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 1.368 177.259 175.900 -0.014 0.000 1.151 112 Y CA -0.242 57.884 58.100 0.043 0.000 1.238 112 Y CB 0.028 38.473 38.460 -0.026 0.000 1.179 112 Y HN 0.431 nan 8.280 nan 0.000 0.524 113 K N 0.374 120.560 120.400 -0.357 0.000 2.404 113 K HA 0.029 4.349 4.320 0.000 0.000 0.194 113 K C 0.308 176.821 176.600 -0.146 0.000 1.023 113 K CA 0.393 56.476 56.287 -0.341 0.000 1.094 113 K CB 0.183 32.386 32.500 -0.496 0.000 0.841 113 K HN 0.183 nan 8.250 nan 0.000 0.523 114 D N 1.095 121.487 120.400 -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 0.044 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 -2.965 111.594 114.554 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 -0.521 61.585 62.100 0.009 0.000 1.015 115 T CB 1.984 70.849 68.868 -0.005 0.000 1.167 115 T HN -0.148 nan 8.240 nan 0.000 0.526 116 V N -1.468 118.483 119.914 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 62.802 62.300 0.138 0.000 1.108 116 V CB -1.156 30.820 31.823 0.255 0.000 0.798 116 V HN 0.831 nan 8.190 nan 0.000 0.471 117 Q N 0.320 120.191 119.800 0.118 0.000 2.030 117 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 117 Q C 2.263 178.327 176.000 0.108 0.000 0.986 117 Q CA 2.274 58.140 55.803 0.106 0.000 0.843 117 Q CB -0.340 28.431 28.738 0.055 0.000 0.904 117 Q HN 0.595 nan 8.270 nan 0.000 0.420 118 L N 0.963 122.234 121.223 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 1.675 56.564 54.840 0.081 0.000 0.749 118 L CB -0.507 41.568 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 58.209 56.100 0.202 0.000 0.952 119 R CB -0.365 29.966 30.300 0.053 0.000 0.854 119 R HN 0.372 nan 8.270 nan 0.000 0.436 120 R N 0.547 121.237 120.500 0.316 0.000 2.096 120 R HA -0.120 4.220 4.340 0.000 0.000 0.235 120 R C 1.959 178.507 176.300 0.413 0.000 1.127 120 R CA 1.749 58.081 56.100 0.387 0.000 0.968 120 R CB 0.040 30.547 30.300 0.345 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 0.846 0.000 1.050 121 K CA 1.123 57.795 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 1.242 122.816 121.223 0.586 0.000 2.083 122 L HA -0.171 4.169 4.340 0.000 0.000 0.209 122 L C 1.570 178.714 176.870 0.456 0.000 1.083 122 L CA 1.245 56.324 54.840 0.398 0.000 0.752 122 L CB -0.238 41.631 42.059 -0.317 0.000 0.899 122 L HN 0.214 nan 8.230 nan 0.000 0.433 123 E N -0.691 119.739 120.200 0.384 0.000 2.485 123 E HA -0.107 4.243 4.350 0.000 0.000 0.194 123 E C 1.311 178.130 176.600 0.365 0.000 1.098 123 E CA 0.115 56.806 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 -0.252 119.792 119.950 0.156 0.000 2.710 124 F HA 0.095 4.622 4.527 0.000 0.000 0.298 124 F C 0.259 175.663 175.800 -0.661 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 -1.977 118.307 119.950 0.557 0.000 2.588 125 F HA 0.305 4.832 4.527 0.000 0.000 0.314 125 F C 1.188 177.248 175.800 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 40.180 39.000 0.419 0.000 1.260 125 F HN -0.463 nan 8.300 nan 0.000 0.465 126 T N -0.669 114.083 114.554 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 63.344 62.100 -0.010 0.000 1.141 126 T CB -0.163 68.451 68.868 -0.423 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 56.413 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 0.037 nan 8.280 nan 0.000 0.467 128 S N 1.470 117.335 115.700 0.275 0.000 2.607 128 S HA 0.846 5.316 4.470 0.000 0.000 0.273 128 S C -1.453 173.255 174.600 0.180 0.000 1.148 128 S CA -1.140 57.251 58.200 0.317 0.000 0.833 128 S CB 2.873 66.320 63.200 0.412 0.000 1.130 128 S HN 0.785 nan 8.310 nan 0.000 0.470 129 R N 0.757 121.283 120.500 0.042 0.000 2.508 129 R HA 0.629 4.969 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 1.030 121.740 120.400 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 4.764 4.480 0.000 0.000 0.308 132 M C -0.403 175.860 176.300 -0.062 0.000 1.127 132 M CA -0.707 54.591 55.300 -0.005 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 2.507 122.553 120.200 -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 -0.365 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 2.072 121.944 119.950 -0.131 0.000 2.444 134 F HA 0.326 4.853 4.527 0.000 0.000 0.342 134 F C 0.192 175.725 175.800 -0.445 0.000 1.121 134 F CA -0.373 57.432 58.000 -0.325 0.000 0.997 134 F CB 2.168 40.960 39.000 -0.347 0.000 1.130 134 F HN 0.174 nan 8.300 nan 0.000 0.454 135 T N 4.111 118.449 114.554 -0.360 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 -0.259 0.000 0.970 135 T CB 0.689 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 1.588 121.551 119.950 0.022 0.000 2.402 136 F HA 0.514 5.041 4.527 0.000 0.000 0.355 136 F C -0.037 175.657 175.800 -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 0.180 nan 8.300 nan 0.000 0.451 137 V N 4.907 124.855 119.914 0.057 0.000 2.350 137 V HA 0.378 4.498 4.120 0.000 0.000 0.276 137 V C -0.227 175.796 176.094 -0.119 0.000 1.028 137 V CA -0.694 61.576 62.300 -0.051 0.000 0.860 137 V CB 1.304 33.146 31.823 0.031 0.000 0.990 137 V HN 0.506 nan 8.190 nan 0.000 0.453 138 V N 5.143 124.891 119.914 -0.276 0.000 2.398 138 V HA 0.631 4.751 4.120 0.000 0.000 0.286 138 V C 0.340 176.402 176.094 -0.052 0.000 1.026 138 V CA -0.305 61.833 62.300 -0.269 0.000 0.868 138 V CB 1.892 33.363 31.823 -0.586 0.000 0.982 138 V HN 1.005 nan 8.190 nan 0.000 0.443 139 T N 1.188 115.782 114.554 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 -0.775 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 0.942 116.793 115.700 0.252 0.000 2.596 140 S HA 0.779 5.250 4.470 0.000 0.000 0.270 140 S C -1.847 172.698 174.600 -0.090 0.000 1.155 140 S CA -0.684 57.511 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 0.079 118.686 118.700 -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 0.535 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 0.725 121.021 120.300 -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 0.790 39.250 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 0.911 63.063 62.100 0.087 0.000 1.139 143 T CB -0.096 68.805 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 3.657 126.483 122.820 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 1.176 53.214 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 -0.521 118.142 118.700 -0.061 0.000 2.241 146 N HA 0.168 4.908 4.740 0.000 0.000 0.238 146 N C -0.996 174.441 175.510 -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 0.413 119.027 118.700 -0.143 0.000 2.242 147 N HA 0.529 5.269 4.740 0.000 0.000 0.292 147 N C -0.222 175.166 175.510 -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 -1.105 173.687 174.900 -0.179 0.000 1.389 148 G CA -0.381 44.641 45.100 -0.130 0.000 0.845 148 G HN 1.118 nan 8.290 nan 0.000 0.572 149 H N -1.740 117.281 119.070 -0.083 0.000 3.094 149 H HA 0.834 5.390 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 -0.691 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 0.526 4.847 4.320 0.000 0.000 0.295 150 A C -1.196 176.363 177.584 -0.041 0.000 1.072 150 A CA -0.952 51.087 52.037 0.003 0.000 0.691 150 A CB 1.662 20.678 19.000 0.027 0.000 1.291 150 A HN 0.605 nan 8.150 nan 0.000 0.404 151 L N 0.821 121.987 121.223 -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 -0.815 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 1.101 119.783 118.700 -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 0.377 38.891 38.487 0.044 0.000 1.063 152 N HN 0.400 nan 8.380 nan 0.000 0.474 153 Q N 0.944 120.712 119.800 -0.053 0.000 2.259 153 Q HA 0.468 4.808 4.340 0.000 0.000 0.246 153 Q C -0.781 175.187 176.000 -0.054 0.000 0.920 153 Q CA -0.638 55.079 55.803 -0.143 0.000 0.895 153 Q CB 1.463 29.994 28.738 -0.344 0.000 1.220 153 Q HN 0.291 nan 8.270 nan 0.000 0.439 154 V N 2.743 122.568 119.914 -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 0.762 32.633 31.823 0.079 0.000 0.988 154 V HN 0.604 nan 8.190 nan 0.000 0.432 155 Y N 2.266 122.680 120.300 0.189 0.000 2.446 155 Y HA 0.628 5.178 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 -0.764 57.414 58.100 0.131 0.000 1.101 155 Y CB 1.598 40.166 38.460 0.180 0.000 1.221 155 Y HN 0.571 nan 8.280 nan 0.000 0.460 156 Q N 3.060 122.875 119.800 0.025 0.000 2.325 156 Q HA 0.576 4.916 4.340 0.000 0.000 0.270 156 Q C -1.750 174.190 176.000 -0.100 0.000 1.020 156 Q CA -0.434 55.179 55.803 -0.316 0.000 0.785 156 Q CB 0.988 29.442 28.738 -0.473 0.000 1.259 156 Q HN 0.773 nan 8.270 nan 0.000 0.452 157 I N 5.054 125.519 120.570 -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 6.861 126.487 119.600 0.043 0.000 2.238 158 M HA 0.354 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 1.497 34.071 32.600 -0.044 0.000 1.639 158 M HN 0.484 nan 8.290 nan 0.000 0.451 159 Y N 6.333 126.592 120.300 -0.069 0.000 2.350 159 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 159 Y C -1.283 174.569 175.900 -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 38.956 38.460 -0.046 0.000 1.168 159 Y HN 0.620 nan 8.280 nan 0.000 0.502 160 I N 10.121 130.371 120.570 -0.533 0.000 2.347 160 I HA 0.296 4.466 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 0.905 38.708 38.000 -0.329 0.000 1.386 160 I HN 0.499 nan 8.210 nan 0.000 0.475 161 P HA 0.070 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 61.704 63.100 -0.596 0.000 0.771 161 P CB -0.192 31.291 31.700 -0.361 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 1.273 64.298 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 2.447 111.178 108.800 -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 2.283 125.021 122.820 -0.135 0.000 2.425 164 A HA 0.624 4.944 4.320 0.000 0.000 0.242 164 A C -1.396 176.099 177.584 -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 -0.727 176.423 177.300 -0.251 0.000 1.220 165 P CA 0.379 63.394 63.100 -0.141 0.000 0.768 165 P CB 0.403 32.063 31.700 -0.066 0.000 0.848 166 I N 5.809 126.255 120.570 -0.208 0.000 2.428 166 I HA 0.192 4.362 4.170 0.000 0.000 0.289 166 I C -1.530 174.405 176.117 -0.303 0.000 1.019 166 I CA -2.457 58.698 61.300 -0.242 0.000 1.351 166 I CB 1.069 38.997 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 0.431 177.573 177.300 -0.263 0.000 1.193 167 P CA 0.045 62.776 63.100 -0.616 0.000 0.765 167 P CB 0.995 31.992 31.700 -1.171 0.000 0.823 168 G N 3.084 111.797 108.800 -0.144 0.000 2.656 168 G HA2 0.048 4.008 3.960 0.000 0.000 0.211 168 G HA3 0.048 4.008 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 2.301 123.678 121.300 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 -0.329 29.152 29.460 0.035 0.000 1.136 170 W HN 0.588 nan 8.180 nan 0.000 0.640 171 N N 0.952 119.071 118.700 -0.968 0.000 2.387 171 N HA -0.036 4.705 4.740 0.000 0.000 0.259 171 N C -0.511 174.822 175.510 -0.295 0.000 1.369 171 N CA -0.111 52.367 53.050 -0.953 0.000 0.867 171 N CB -0.851 36.718 38.487 -1.529 0.000 1.341 171 N HN 0.010 nan 8.380 nan 0.000 0.495 172 D N 0.078 120.465 120.400 -0.021 0.000 2.433 172 D HA -0.022 4.618 4.640 0.000 0.000 0.255 172 D C 1.643 177.946 176.300 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 -1.496 118.783 120.300 -0.034 0.000 2.298 173 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 173 Y C 2.133 177.993 175.900 -0.066 0.000 1.164 173 Y CA 1.909 59.987 58.100 -0.036 0.000 1.229 173 Y CB -1.760 36.672 38.460 -0.047 0.000 0.977 173 Y HN 0.387 nan 8.280 nan 0.000 0.538 174 T N -3.580 110.296 114.554 -1.131 0.000 2.849 174 T HA -0.269 4.081 4.350 0.000 0.000 0.270 174 T C 1.064 175.426 174.700 -0.564 0.000 1.066 174 T CA 1.284 62.808 62.100 -0.960 0.000 1.130 174 T CB -1.113 67.115 68.868 -1.067 0.000 0.864 174 T HN 0.624 nan 8.240 nan 0.000 0.481 175 W N 2.037 123.160 121.300 -0.296 0.000 3.204 175 W HA 0.296 4.956 4.660 0.000 0.000 0.249 175 W C 2.274 178.755 176.519 -0.063 0.000 1.322 175 W CA -0.537 56.705 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 4.256 4.340 0.000 0.000 0.205 176 Q C 1.470 177.528 176.000 0.096 0.000 0.954 176 Q CA 1.415 57.280 55.803 0.103 0.000 0.901 176 Q CB -0.428 28.359 28.738 0.081 0.000 0.981 176 Q HN 0.299 nan 8.270 nan 0.000 0.483 177 T N -1.749 112.833 114.554 0.046 0.000 3.703 177 T HA -0.255 4.095 4.350 0.000 0.000 0.363 177 T C 1.065 175.795 174.700 0.049 0.000 0.761 177 T CA 0.588 62.709 62.100 0.036 0.000 1.855 177 T CB -2.404 66.516 68.868 0.087 0.000 1.827 177 T HN 0.502 nan 8.240 nan 0.000 0.732 178 S N -0.796 114.928 115.700 0.040 0.000 2.465 178 S HA -0.073 4.397 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 1.034 59.259 58.200 0.041 0.000 0.964 178 S CB -0.113 63.109 63.200 0.037 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.512 179 S N 0.460 116.171 115.700 0.019 0.000 2.769 179 S HA 0.291 4.761 4.470 0.000 0.000 0.258 179 S C -0.021 174.587 174.600 0.014 0.000 1.080 179 S CA -0.580 57.629 58.200 0.016 0.000 0.943 179 S CB -0.033 63.169 63.200 0.002 0.000 0.893 179 S HN 0.404 nan 8.310 nan 0.000 0.490 180 N N 3.212 121.905 118.700 -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 -1.111 51.929 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 1.424 117.170 115.700 0.076 0.000 2.566 182 S HA 0.643 5.113 4.470 0.000 0.000 0.298 182 S C -0.846 173.755 174.600 0.000 0.000 1.083 182 S CA -0.607 57.590 58.200 -0.005 0.000 0.978 182 S CB 1.215 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 2.994 122.833 119.914 -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 -0.561 61.715 62.300 -0.040 0.000 0.855 183 V CB 1.077 32.840 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 1.063 40.116 39.000 0.088 0.000 1.183 184 F HN 0.539 nan 8.300 nan 0.000 0.476 185 Y N 2.742 123.181 120.300 0.231 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 1.219 39.734 38.460 0.092 0.000 1.194 185 Y HN 0.468 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 -0.194 61.706 62.100 -0.334 0.000 1.019 186 T CB -0.111 68.650 68.868 -0.180 0.000 0.923 186 T HN 0.567 nan 8.240 nan 0.000 0.468 187 Y N 2.426 122.606 120.300 -0.200 0.000 2.810 187 Y HA 0.267 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 59.854 58.100 0.016 0.000 1.537 187 Y CB 0.003 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 2.649 111.143 108.800 -0.509 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 0.207 175.023 174.900 -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 1.408 124.129 122.820 -0.165 0.000 2.287 189 A HA 0.748 5.069 4.320 0.000 0.000 0.273 189 A C -1.137 176.504 177.584 0.095 0.000 1.091 189 A CA -0.523 51.475 52.037 -0.066 0.000 0.817 189 A CB 0.212 19.120 19.000 -0.154 0.000 1.069 189 A HN 0.319 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 -0.011 nan 4.420 nan 0.000 0.263 191 P C -0.068 177.308 177.300 0.128 0.000 1.175 191 P CA 0.657 63.783 63.100 0.044 0.000 0.761 191 P CB 0.094 31.773 31.700 -0.035 0.000 0.794 192 A N 4.004 126.921 122.820 0.161 0.000 2.386 192 A HA 0.474 4.794 4.320 0.000 0.000 0.248 192 A C 0.324 178.101 177.584 0.322 0.000 1.082 192 A CA 0.115 52.319 52.037 0.277 0.000 0.789 192 A CB 0.096 19.261 19.000 0.276 0.000 1.025 192 A HN 0.645 nan 8.150 nan 0.000 0.490 193 R N 0.586 121.255 120.500 0.281 0.000 2.535 193 R HA 0.548 4.888 4.340 0.000 0.000 0.274 193 R C -1.855 174.583 176.300 0.230 0.000 1.090 193 R CA -0.497 55.738 56.100 0.226 0.000 0.930 193 R CB 1.096 31.459 30.300 0.105 0.000 1.223 193 R HN 0.963 nan 8.270 nan 0.000 0.441 194 I N -0.650 120.079 120.570 0.265 0.000 2.969 194 I HA 0.611 4.781 4.170 0.000 0.000 0.307 194 I C -0.943 175.303 176.117 0.214 0.000 1.149 194 I CA -0.598 60.839 61.300 0.228 0.000 1.008 194 I CB 2.599 40.746 38.000 0.244 0.000 1.232 194 I HN 0.353 nan 8.210 nan 0.000 0.435 195 S N 1.949 117.751 115.700 0.171 0.000 2.501 195 S HA 0.867 5.337 4.470 0.000 0.000 0.301 195 S C -0.692 174.009 174.600 0.168 0.000 1.096 195 S CA -0.626 57.671 58.200 0.161 0.000 1.063 195 S CB 1.871 65.146 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 -2.034 174.158 176.094 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 0.148 0.000 0.770 197 P CB 0.685 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 0.199 4.749 4.550 0.000 0.000 0.350 198 Y C 0.912 176.802 175.900 -0.017 0.000 1.069 198 Y CA -0.203 57.880 58.100 -0.030 0.000 1.397 198 Y CB -0.369 38.014 38.460 -0.130 0.000 1.163 198 Y HN 0.080 nan 8.280 nan 0.000 0.527 199 V N 3.676 123.277 119.914 -0.523 0.000 3.444 199 V HA 0.472 4.593 4.120 0.000 0.000 0.308 199 V C 0.987 176.876 176.094 -0.343 0.000 1.371 199 V CA 0.144 62.253 62.300 -0.317 0.000 1.141 199 V CB -0.788 31.014 31.823 -0.035 0.000 1.037 199 V HN 0.870 nan 8.190 nan 0.000 0.433 200 G N 1.097 109.337 108.800 -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 0.682 175.481 174.900 -0.167 0.000 1.247 200 G CA -0.012 44.863 45.100 -0.375 0.000 0.840 200 G HN 0.702 nan 8.290 nan 0.000 0.578 201 I N -0.945 119.611 120.570 -0.023 0.000 3.684 201 I HA 0.484 4.654 4.170 0.000 0.000 0.304 201 I C 1.075 177.188 176.117 -0.006 0.000 1.278 201 I CA -0.012 61.276 61.300 -0.020 0.000 1.272 201 I CB -0.047 37.935 38.000 -0.030 0.000 1.029 201 I HN 0.366 nan 8.210 nan 0.000 0.458 202 A N 1.554 124.384 122.820 0.018 0.000 2.312 202 A HA 0.495 4.816 4.320 0.000 0.000 0.310 202 A C 0.226 177.827 177.584 0.029 0.000 1.139 202 A CA -0.660 51.377 52.037 -0.000 0.000 0.886 202 A CB 0.525 19.519 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 -0.056 175.263 175.510 -0.320 0.000 1.109 203 N CA 1.052 54.004 53.050 -0.163 0.000 0.903 203 N CB 0.299 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 51.126 52.037 -0.251 0.000 0.676 204 A CB 0.516 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 0.988 121.405 120.300 0.195 0.000 2.359 205 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 205 Y C 1.002 177.041 175.900 0.231 0.000 1.143 205 Y CA -0.017 58.218 58.100 0.224 0.000 1.318 205 Y CB 1.228 39.796 38.460 0.180 0.000 1.234 205 Y HN 0.482 nan 8.280 nan 0.000 0.522 206 S N 2.847 118.813 115.700 0.444 0.000 2.438 206 S HA 0.183 4.653 4.470 0.000 0.000 0.293 206 S C 0.494 175.295 174.600 0.335 0.000 1.141 206 S CA -0.670 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 -0.058 0.000 1.421 207 H HN 0.417 nan 8.280 nan 0.000 0.554 208 F N -0.134 119.945 119.950 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 56.894 58.000 0.130 0.000 0.918 208 F CB 1.646 40.682 39.000 0.060 0.000 1.199 208 F HN -0.100 nan 8.300 nan 0.000 0.444 209 Y N 2.876 123.227 120.300 0.085 0.000 2.488 209 Y HA 0.340 4.890 4.550 0.000 0.000 0.330 209 Y C -0.520 175.302 175.900 -0.131 0.000 1.013 209 Y CA -1.515 56.589 58.100 0.006 0.000 1.304 209 Y CB 0.752 39.189 38.460 -0.040 0.000 1.098 209 Y HN 0.571 nan 8.280 nan 0.000 0.498 210 D N 3.945 124.107 120.400 -0.398 0.000 2.600 210 D HA 0.454 5.094 4.640 0.000 0.000 0.226 210 D C 0.190 176.122 176.300 -0.614 0.000 1.119 210 D CA 1.014 54.771 54.000 -0.405 0.000 1.051 210 D CB -0.341 40.400 40.800 -0.098 0.000 1.106 210 D HN 0.850 nan 8.370 nan 0.000 0.491 211 G N 0.188 108.374 108.800 -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 -1.470 173.032 174.900 -0.663 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 -0.868 119.118 119.950 0.059 0.000 2.631 212 F HA 0.696 5.223 4.527 0.000 0.000 0.328 212 F C 1.196 177.140 175.800 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 41.383 39.000 0.125 0.000 1.332 212 F HN 0.645 nan 8.300 nan 0.000 0.490 213 A N 0.270 123.302 122.820 0.353 0.000 2.147 213 A HA 0.274 4.594 4.320 0.000 0.000 0.211 213 A C 0.384 178.062 177.584 0.157 0.000 1.160 213 A CA 0.612 52.766 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 -0.746 119.763 120.400 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 3.309 123.233 119.914 0.016 0.000 2.378 215 V HA 0.310 4.430 4.120 0.000 0.000 0.288 215 V C -2.163 173.902 176.094 -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 -0.745 176.525 177.300 -0.050 0.000 1.243 216 P CA -0.097 62.961 63.100 -0.071 0.000 0.768 216 P CB 1.186 32.826 31.700 -0.101 0.000 0.856 217 L N 2.322 123.525 121.223 -0.033 0.000 2.379 217 L HA 0.506 4.846 4.340 0.000 0.000 0.269 217 L C 1.020 177.876 176.870 -0.024 0.000 1.084 217 L CA -1.185 53.641 54.840 -0.024 0.000 0.802 217 L CB 1.069 43.118 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 -0.209 18.782 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 1.133 120.924 119.800 -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 -0.069 55.725 55.803 -0.014 0.000 0.882 220 Q CB 1.211 29.940 28.738 -0.015 0.000 1.249 220 Q HN 1.351 nan 8.270 nan 0.000 0.438 221 A N 2.091 124.904 122.820 -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 0.449 116.139 115.700 -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 2.285 60.474 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 -0.538 114.009 114.554 -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 2.272 111.062 108.800 -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 0.072 174.950 174.900 -0.036 0.000 1.002 225 G CA 0.988 46.074 45.100 -0.023 0.000 0.740 225 G HN 0.504 nan 8.290 nan 0.000 0.516 226 D N 0.336 120.724 120.400 -0.019 0.000 2.177 226 D HA 0.651 5.291 4.640 0.000 0.000 0.247 226 D C 0.379 176.703 176.300 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 0.531 nan 8.370 nan 0.000 0.445 227 S N 2.110 117.871 115.700 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 0.503 63.827 63.200 0.206 0.000 1.139 227 S HN 0.387 nan 8.310 nan 0.000 0.474 228 L N 2.013 123.375 121.223 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 54.317 54.840 0.204 0.000 0.836 228 L CB 0.170 42.277 42.059 0.080 0.000 1.112 228 L HN 0.793 nan 8.230 nan 0.000 0.465 229 Y N 2.242 122.528 120.300 -0.024 0.000 2.465 229 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 229 Y C 1.036 176.754 175.900 -0.304 0.000 1.102 229 Y CA 0.301 58.108 58.100 -0.489 0.000 1.358 229 Y CB 0.735 39.024 38.460 -0.284 0.000 1.213 229 Y HN 0.771 nan 8.280 nan 0.000 0.525 230 G N 3.414 111.619 108.800 -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 -0.114 174.722 174.900 -0.108 0.000 0.979 230 G CA 0.006 44.742 45.100 -0.607 0.000 0.650 230 G HN 1.284 nan 8.290 nan 0.000 0.529 231 A N -0.541 122.248 122.820 -0.052 0.000 2.317 231 A HA 1.015 5.335 4.320 0.000 0.000 0.327 231 A C 0.763 178.338 177.584 -0.016 0.000 1.178 231 A CA 0.596 52.619 52.037 -0.025 0.000 0.817 231 A CB 1.425 20.404 19.000 -0.035 0.000 1.189 231 A HN 1.675 nan 8.150 nan 0.000 0.489 232 A N 1.407 124.126 122.820 -0.169 0.000 3.513 232 A HA 0.626 4.946 4.320 0.000 0.000 0.195 232 A C 0.974 178.453 177.584 -0.175 0.000 2.063 232 A CA 0.493 52.356 52.037 -0.290 0.000 1.375 232 A CB -0.720 18.020 19.000 -0.433 0.000 1.204 232 A HN 0.797 nan 8.150 nan 0.000 0.385 233 S N 0.056 115.632 115.700 -0.206 0.000 2.580 233 S HA 0.362 4.832 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 57.680 58.200 -0.169 0.000 1.036 233 S CB 0.951 64.029 63.200 -0.204 0.000 0.919 233 S HN 0.399 nan 8.310 nan 0.000 0.515 234 L N 1.333 122.487 121.223 -0.114 0.000 2.201 234 L HA 0.003 4.343 4.340 0.000 0.000 0.212 234 L C 0.840 177.633 176.870 -0.129 0.000 1.105 234 L CA 0.872 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 -0.398 118.213 118.700 -0.150 0.000 2.716 235 N HA 0.074 4.814 4.740 0.000 0.000 0.253 235 N C -0.015 175.353 175.510 -0.235 0.000 1.170 235 N CA -0.182 52.767 53.050 -0.168 0.000 0.807 235 N CB 0.850 39.259 38.487 -0.129 0.000 1.183 235 N HN -0.110 nan 8.380 nan 0.000 0.524 236 D N 1.057 121.243 120.400 -0.358 0.000 2.081 236 D HA -0.047 4.593 4.640 0.000 0.000 0.194 236 D C 0.593 176.454 176.300 -0.732 0.000 0.986 236 D CA 1.693 55.282 54.000 -0.685 0.000 0.837 236 D CB 0.097 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 -0.655 119.267 119.950 -0.046 0.000 2.688 237 F HA 0.443 4.970 4.527 0.000 0.000 0.310 237 F C 1.405 177.248 175.800 0.072 0.000 1.098 237 F CA 0.164 58.172 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 0.979 109.821 108.800 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 -0.286 174.612 174.900 -0.002 0.000 1.320 238 G CA -0.406 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 -0.849 57.342 58.200 -0.016 0.000 0.817 239 S CB 1.948 65.101 63.200 -0.078 0.000 1.146 239 S HN 1.166 nan 8.310 nan 0.000 0.475 240 L N 1.028 122.362 121.223 0.184 0.000 2.317 240 L HA 0.795 5.135 4.340 0.000 0.000 0.281 240 L C -0.165 176.834 176.870 0.214 0.000 1.024 240 L CA -0.892 54.094 54.840 0.243 0.000 0.810 240 L CB 1.704 43.984 42.059 0.367 0.000 1.240 240 L HN 0.959 nan 8.230 nan 0.000 0.427 241 A N 3.887 126.803 122.820 0.160 0.000 2.287 241 A HA 0.751 5.072 4.320 0.000 0.000 0.317 241 A C -0.687 177.141 177.584 0.406 0.000 1.220 241 A CA -0.458 51.724 52.037 0.243 0.000 0.835 241 A CB 1.189 20.152 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 0.080 176.391 176.094 0.363 0.000 1.045 242 V CA -0.616 61.895 62.300 0.351 0.000 0.905 242 V CB 1.634 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 1.981 122.577 120.500 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 -0.866 55.243 56.100 0.015 0.000 0.883 243 R CB 1.856 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 2.404 122.248 119.914 -0.117 0.000 2.407 244 V HA 0.144 4.264 4.120 0.000 0.000 0.278 244 V C 1.089 177.115 176.094 -0.114 0.000 1.037 244 V CA -0.540 61.594 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 3.821 123.700 119.914 -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 -0.844 31.064 31.823 0.141 0.000 0.700 245 V HN 0.927 nan 8.190 nan 0.000 0.467 246 N N 1.021 119.716 118.700 -0.008 0.000 2.416 246 N HA 0.061 4.801 4.740 0.000 0.000 0.246 246 N C -0.294 175.196 175.510 -0.034 0.000 1.260 246 N CA 0.097 53.131 53.050 -0.026 0.000 0.897 246 N CB 0.039 38.465 38.487 -0.102 0.000 1.110 246 N HN 0.199 nan 8.380 nan 0.000 0.439 247 D N 0.883 121.275 120.400 -0.014 0.000 2.390 247 D HA -0.016 4.624 4.640 0.000 0.000 0.249 247 D C 0.201 176.367 176.300 -0.222 0.000 1.144 247 D CA -0.006 53.951 54.000 -0.072 0.000 0.880 247 D CB 0.256 41.022 40.800 -0.057 0.000 1.182 247 D HN 0.504 nan 8.370 nan 0.000 0.451 248 H N 0.954 119.834 119.070 -0.317 0.000 2.764 248 H HA 0.163 4.719 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 -0.389 55.492 56.048 -0.280 0.000 1.444 248 H CB 0.652 30.183 29.762 -0.386 0.000 1.458 248 H HN 0.210 nan 8.280 nan 0.000 0.572 249 N N 2.804 121.459 118.700 -0.075 0.000 2.466 249 N HA 0.179 4.919 4.740 0.000 0.000 0.294 249 N C -1.981 173.537 175.510 0.013 0.000 1.129 249 N CA -2.578 50.444 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 0.238 nan 8.380 nan 0.000 0.500 250 P HA -0.038 nan 4.420 nan 0.000 0.226 250 P C -0.311 177.012 177.300 0.040 0.000 1.146 250 P CA 1.041 64.162 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 1.076 115.664 114.554 0.057 0.000 2.946 251 T HA 0.019 4.369 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 0.125 62.273 62.100 0.080 0.000 1.139 251 T CB 0.264 69.221 68.868 0.147 0.000 0.994 251 T HN 0.057 nan 8.240 nan 0.000 0.547 252 K N 3.225 123.671 120.400 0.076 0.000 2.284 252 K HA 0.440 4.760 4.320 0.000 0.000 0.287 252 K C -0.571 176.078 176.600 0.081 0.000 1.081 252 K CA -0.169 56.153 56.287 0.058 0.000 0.910 252 K CB 0.388 32.914 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 -0.299 176.550 176.870 -0.035 0.000 0.992 253 L CA -0.769 54.059 54.840 -0.020 0.000 0.817 253 L CB 2.565 44.581 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 -1.005 173.632 174.600 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 1.363 121.781 120.400 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 1.743 34.236 32.500 -0.012 0.000 1.185 256 K HN 0.344 nan 8.250 nan 0.000 0.425 257 I N 3.129 123.657 120.570 -0.070 0.000 2.354 257 I HA 0.280 4.450 4.170 0.000 0.000 0.286 257 I C -0.141 175.921 176.117 -0.091 0.000 1.007 257 I CA -0.343 60.903 61.300 -0.090 0.000 1.167 257 I CB 1.162 39.117 38.000 -0.075 0.000 1.320 257 I HN 0.262 nan 8.210 nan 0.000 0.458 258 R N 4.876 125.335 120.500 -0.068 0.000 2.221 258 R HA 0.567 4.907 4.340 0.000 0.000 0.327 258 R C -0.894 175.289 176.300 -0.194 0.000 1.033 258 R CA -0.664 55.340 56.100 -0.159 0.000 0.887 258 R CB 1.274 31.541 30.300 -0.055 0.000 1.057 258 R HN 0.327 nan 8.270 nan 0.000 0.455 259 V N 5.157 124.842 119.914 -0.381 0.000 2.406 259 V HA 0.215 4.335 4.120 0.000 0.000 0.272 259 V C -0.641 175.119 176.094 -0.556 0.000 1.043 259 V CA -0.503 61.582 62.300 -0.359 0.000 0.915 259 V CB 0.395 32.028 31.823 -0.318 0.000 0.988 259 V HN 0.569 nan 8.190 nan 0.000 0.466 260 Y N 4.568 124.705 120.300 -0.271 0.000 2.352 260 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 260 Y C 0.201 175.895 175.900 -0.343 0.000 0.992 260 Y CA -0.673 57.277 58.100 -0.250 0.000 1.100 260 Y CB 1.842 40.165 38.460 -0.228 0.000 1.192 260 Y HN 0.481 nan 8.280 nan 0.000 0.458 261 M N 4.620 124.056 119.600 -0.274 0.000 2.395 261 M HA 0.439 4.919 4.480 0.000 0.000 0.307 261 M C -1.829 174.223 176.300 -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 -0.735 0.000 1.662 261 M HN 0.789 nan 8.290 nan 0.000 0.440 262 K N 6.218 126.345 120.400 -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 -1.456 54.621 56.287 -0.351 0.000 0.827 262 K CB 2.142 34.492 32.500 -0.250 0.000 1.128 262 K HN 0.292 nan 8.250 nan 0.000 0.429 263 P HA 0.104 nan 4.420 nan 0.000 0.282 263 P C -1.557 175.490 177.300 -0.421 0.000 1.262 263 P CA -0.203 62.440 63.100 -0.762 0.000 0.773 263 P CB 0.601 31.435 31.700 -1.444 0.000 0.879 264 K N 1.779 122.000 120.400 -0.297 0.000 2.375 264 K HA 0.523 4.843 4.320 0.000 0.000 0.249 264 K C -0.816 175.615 176.600 -0.282 0.000 0.942 264 K CA -0.965 55.104 56.287 -0.363 0.000 0.806 264 K CB 1.081 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 -1.120 117.971 119.070 0.036 0.000 2.889 265 H HA -0.107 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 1.190 121.173 119.914 0.114 0.000 2.583 266 V HA 0.380 4.500 4.120 0.000 0.000 0.287 266 V C 0.880 176.956 176.094 -0.029 0.000 1.051 266 V CA 0.009 62.361 62.300 0.087 0.000 1.010 266 V CB 1.628 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 2.719 123.155 120.500 -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 -0.598 55.249 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 -1.323 118.112 119.914 -0.800 0.000 3.007 268 V HA 0.726 4.846 4.120 0.000 0.000 0.311 268 V C -0.961 174.788 176.094 -0.576 0.000 1.120 268 V CA -0.968 60.985 62.300 -0.579 0.000 0.980 268 V CB 2.626 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 -0.147 121.220 121.300 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 1.903 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 2.897 122.507 119.300 0.515 0.000 2.329 270 C HA -0.166 4.295 4.460 0.000 0.000 0.248 270 C C -1.558 173.618 174.990 0.310 0.000 1.015 270 C CA -1.152 58.076 59.018 0.350 0.000 2.869 270 C CB -2.551 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 -0.073 177.236 177.300 0.014 0.000 1.218 271 P CA 0.608 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 1.828 122.286 120.500 -0.069 0.000 2.808 272 R HA 0.547 4.887 4.340 0.000 0.000 0.272 272 R C -2.359 173.840 176.300 -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 31.465 30.300 -0.172 0.000 1.217 272 R HN 0.379 nan 8.270 nan 0.000 0.471 273 P HA 0.107 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 -0.107 177.025 177.300 -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 1.094 121.472 120.500 -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 56.679 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 0.650 52.609 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 -3.635 116.188 119.914 -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 -2.977 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 0.148 nan 4.420 nan 0.000 0.265 278 P C -1.101 176.213 177.300 0.022 0.000 1.187 278 P CA 0.367 63.441 63.100 -0.042 0.000 0.766 278 P CB -0.061 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 58.968 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 2.173 122.623 120.300 0.249 0.000 2.535 280 Y HA 0.527 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 38.967 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 -2.196 172.657 174.900 -0.078 0.000 1.309 281 G CA -0.515 44.505 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 1.373 178.617 177.300 -0.094 0.000 1.160 282 P CA 1.760 64.773 63.100 -0.145 0.000 0.777 282 P CB 0.044 31.655 31.700 -0.149 0.000 0.814 283 G N -0.288 108.495 108.800 -0.028 0.000 2.531 283 G HA2 0.309 4.269 3.960 0.000 0.000 0.281 283 G HA3 0.309 4.269 3.960 0.000 0.000 0.281 283 G C 0.634 175.618 174.900 0.140 0.000 1.382 283 G CA -0.141 44.981 45.100 0.037 0.000 1.045 283 G HN 0.009 nan 8.290 nan 0.000 0.533 284 V N -1.808 118.216 119.914 0.184 0.000 3.620 284 V HA 0.177 4.298 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 -1.100 30.880 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 0.101 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 -1.295 119.137 120.300 0.221 0.000 2.605 286 Y HA 0.568 5.118 4.550 0.000 0.000 0.343 286 Y C 0.552 176.412 175.900 -0.066 0.000 1.036 286 Y CA -1.091 57.070 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 -0.716 119.689 120.400 0.008 0.000 3.130 287 K HA 0.052 4.372 4.320 0.000 0.000 0.201 287 K C 0.127 176.640 176.600 -0.145 0.000 1.858 287 K CA 0.471 56.631 56.287 -0.212 0.000 1.442 287 K CB 0.377 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 0.340 120.645 120.400 -0.158 0.000 2.394 288 D HA 0.026 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 1.054 54.997 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 1.396 110.166 108.800 -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 1.050 175.902 174.900 -0.081 0.000 0.960 289 G CA -0.196 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 0.081 121.246 121.223 -0.098 0.000 2.551 290 L HA 0.098 4.438 4.340 0.000 0.000 0.228 290 L C 1.727 178.523 176.870 -0.123 0.000 1.153 290 L CA 0.441 55.193 54.840 -0.146 0.000 0.851 290 L CB 0.066 42.025 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 -0.991 176.557 177.584 -0.061 0.000 1.078 291 A CA -0.836 51.158 52.037 -0.072 0.000 0.869 291 A CB -0.149 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 0.598 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 2.295 123.492 121.223 -0.044 0.000 2.350 293 L HA 0.367 4.708 4.340 0.000 0.000 0.275 293 L C -1.378 175.475 176.870 -0.029 0.000 1.099 293 L CA -1.719 53.101 54.840 -0.034 0.000 0.808 293 L CB 0.024 42.062 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 -0.504 176.784 177.300 -0.019 0.000 1.276 294 P CA -0.554 62.535 63.100 -0.019 0.000 0.801 294 P CB 0.857 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 0.396 120.784 120.400 -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 1.350 33.839 32.500 -0.019 0.000 1.306 296 K HN 0.790 nan 8.250 nan 0.000 0.435 297 G N 2.962 111.742 108.800 -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 44.829 45.100 -0.045 0.000 0.878 297 G HN 0.679 nan 8.290 nan 0.000 0.542 298 L N 2.174 123.359 121.223 -0.063 0.000 2.079 298 L HA -0.047 4.293 4.340 0.000 0.000 0.210 298 L C 2.550 179.351 176.870 -0.116 0.000 1.081 298 L CA 2.640 57.436 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 -4.054 110.423 114.554 -0.129 0.000 3.243 299 T HA 0.252 4.602 4.350 0.000 0.000 0.264 299 T C 0.395 174.939 174.700 -0.259 0.000 1.000 299 T CA -0.268 61.712 62.100 -0.200 0.000 0.901 299 T CB -0.614 68.169 68.868 -0.142 0.000 1.083 299 T HN 0.151 nan 8.240 nan 0.000 0.559 300 T N 2.244 116.673 114.554 -0.209 0.000 2.779 300 T HA 0.522 4.872 4.350 0.000 0.000 0.280 300 T C -0.615 173.990 174.700 -0.158 0.000 0.987 300 T CA -0.481 61.529 62.100 -0.151 0.000 0.966 300 T CB 0.656 69.489 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