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 2we2_1_A DATA FIRST_RESID 4 DATA SEQUENCE cPHIRYAFQN DKLLLQQASV GRLTLVNKTT ILLRPMKTTT VDLGLYARPP DATA SEQUENCE EGHGLMLWGS TSRPVTSHVG IIDPDYTGEL RLILQNQRRY NSTLRPSELK DATA SEQUENCE IHLAAFRYAT PQXXXXXGPI NHPQYPGSVG LDVSLPKDLA LFPHQTVSVT DATA SEQUENCE LTVPPPSIPH HRPTIFGRSG LAMQGILVKP CRWRRGGVDV SLTNFSDQTV DATA SEQUENCE FLNKYRRFCQ LVYLHKHHLT SFYSPHSDAG VLGPRSLFRW AScTFEEVPS DATA SEQUENCE LAM 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.032 174.090 -0.097 0.000 1.270 4 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 4 c CB 0.000 42.459 42.510 -0.084 0.000 2.134 5 P HA 0.329 nan 4.420 nan 0.000 0.275 5 P C -0.502 176.732 177.300 -0.110 0.000 1.266 5 P CA -0.007 62.999 63.100 -0.157 0.000 0.793 5 P CB 0.289 31.909 31.700 -0.133 0.000 1.074 6 H N -0.637 118.379 119.070 -0.089 0.000 2.897 6 H HA 0.121 4.695 4.556 0.031 0.000 0.347 6 H C 0.137 175.374 175.328 -0.150 0.000 1.068 6 H CA -0.345 55.645 56.048 -0.098 0.000 1.426 6 H CB 0.048 29.792 29.762 -0.030 0.000 1.410 6 H HN 0.217 nan 8.280 nan 0.000 0.597 7 I N 3.859 124.353 120.570 -0.127 0.000 2.312 7 I HA 0.139 4.328 4.170 0.031 0.000 0.291 7 I C 0.297 176.426 176.117 0.019 0.000 1.031 7 I CA -0.096 61.077 61.300 -0.211 0.000 1.293 7 I CB 0.490 38.067 38.000 -0.704 0.000 1.403 7 I HN 0.411 nan 8.210 nan 0.000 0.484 8 R N 6.351 126.916 120.500 0.108 0.000 2.357 8 R HA 0.489 4.847 4.340 0.031 0.000 0.296 8 R C -1.062 175.414 176.300 0.293 0.000 1.052 8 R CA -0.371 55.833 56.100 0.173 0.000 0.988 8 R CB 1.050 31.411 30.300 0.102 0.000 1.025 8 R HN 0.592 nan 8.270 nan 0.000 0.469 9 Y N -1.030 119.369 120.300 0.164 0.000 2.597 9 Y HA 0.770 5.340 4.550 0.032 0.000 0.340 9 Y C -1.757 174.257 175.900 0.190 0.000 1.097 9 Y CA -1.333 56.896 58.100 0.215 0.000 1.037 9 Y CB 1.460 40.103 38.460 0.305 0.000 1.305 9 Y HN 0.613 nan 8.280 nan 0.000 0.463 10 A N 2.741 125.679 122.820 0.196 0.000 2.435 10 A HA 0.820 5.158 4.320 0.031 0.000 0.304 10 A C -2.364 175.491 177.584 0.453 0.000 1.064 10 A CA -0.632 51.462 52.037 0.095 0.000 0.727 10 A CB 1.458 20.481 19.000 0.039 0.000 1.284 10 A HN 0.989 nan 8.150 nan 0.000 0.415 11 F N 0.770 120.831 119.950 0.186 0.000 2.585 11 F HA 0.664 5.210 4.527 0.031 0.000 0.319 11 F C -0.359 175.515 175.800 0.123 0.000 1.165 11 F CA 0.283 58.413 58.000 0.217 0.000 0.949 11 F CB 1.591 40.750 39.000 0.264 0.000 1.218 11 F HN 1.002 nan 8.300 nan 0.000 0.453 12 Q N 3.947 123.354 119.800 -0.656 0.000 2.309 12 Q HA 0.651 5.010 4.340 0.031 0.000 0.254 12 Q C -2.209 173.418 176.000 -0.622 0.000 0.938 12 Q CA -0.836 54.566 55.803 -0.668 0.000 0.789 12 Q CB 1.658 30.244 28.738 -0.253 0.000 1.313 12 Q HN 0.741 nan 8.270 nan 0.000 0.438 13 N N 0.557 118.804 118.700 -0.754 0.000 2.905 13 N HA 0.089 4.848 4.740 0.031 0.000 0.255 13 N C 0.018 175.429 175.510 -0.165 0.000 1.199 13 N CA 0.435 53.299 53.050 -0.310 0.000 0.911 13 N CB 1.677 40.099 38.487 -0.109 0.000 1.550 13 N HN 0.614 nan 8.380 nan 0.000 0.599 14 D N 1.405 121.747 120.400 -0.098 0.000 2.309 14 D HA -0.063 4.595 4.640 0.031 0.000 0.212 14 D C 0.865 177.166 176.300 0.002 0.000 0.968 14 D CA 0.975 54.950 54.000 -0.042 0.000 0.882 14 D CB 0.053 40.831 40.800 -0.038 0.000 0.918 14 D HN 0.614 nan 8.370 nan 0.000 0.503 15 K N -0.726 119.682 120.400 0.014 0.000 2.426 15 K HA 0.278 4.616 4.320 0.031 0.000 0.193 15 K C 0.392 177.024 176.600 0.053 0.000 1.028 15 K CA 0.094 56.397 56.287 0.026 0.000 1.047 15 K CB 0.325 32.835 32.500 0.017 0.000 0.821 15 K HN 0.373 nan 8.250 nan 0.000 0.513 16 L N 1.312 122.605 121.223 0.118 0.000 2.381 16 L HA 0.424 4.783 4.340 0.031 0.000 0.268 16 L C -1.019 175.981 176.870 0.216 0.000 0.997 16 L CA -1.273 53.659 54.840 0.154 0.000 0.818 16 L CB 1.796 43.986 42.059 0.218 0.000 1.310 16 L HN -0.113 nan 8.230 nan 0.000 0.416 17 L N 3.002 124.271 121.223 0.078 0.000 2.295 17 L HA 0.457 4.815 4.340 0.031 0.000 0.285 17 L C -0.619 176.203 176.870 -0.079 0.000 1.035 17 L CA -0.414 54.458 54.840 0.054 0.000 0.806 17 L CB 1.524 43.585 42.059 0.003 0.000 1.214 17 L HN 0.469 nan 8.230 nan 0.000 0.426 18 L N 4.566 125.748 121.223 -0.068 0.000 2.485 18 L HA 0.171 4.529 4.340 0.031 0.000 0.279 18 L C 1.228 178.005 176.870 -0.154 0.000 1.124 18 L CA 0.835 55.527 54.840 -0.247 0.000 0.888 18 L CB 0.395 42.350 42.059 -0.173 0.000 1.217 18 L HN 0.970 nan 8.230 nan 0.000 0.464 19 Q N 3.955 123.639 119.800 -0.193 0.000 2.020 19 Q HA -0.048 4.310 4.340 0.031 0.000 0.198 19 Q C -0.260 175.665 176.000 -0.125 0.000 0.974 19 Q CA 1.614 57.336 55.803 -0.135 0.000 0.829 19 Q CB 0.290 28.947 28.738 -0.136 0.000 0.894 19 Q HN 0.820 nan 8.270 nan 0.000 0.433 20 Q N -2.160 117.533 119.800 -0.179 0.000 2.702 20 Q HA 0.615 4.973 4.340 0.031 0.000 0.289 20 Q C -2.009 173.836 176.000 -0.260 0.000 0.923 20 Q CA -0.599 55.108 55.803 -0.159 0.000 0.787 20 Q CB 1.242 29.920 28.738 -0.100 0.000 1.476 20 Q HN 0.109 nan 8.270 nan 0.000 0.402 21 A N 1.357 124.041 122.820 -0.226 0.000 2.545 21 A HA 0.714 5.053 4.320 0.031 0.000 0.300 21 A C -1.157 176.379 177.584 -0.080 0.000 1.252 21 A CA -0.407 51.440 52.037 -0.316 0.000 0.753 21 A CB 1.111 19.851 19.000 -0.434 0.000 1.144 21 A HN 0.515 nan 8.150 nan 0.000 0.457 22 S N 0.488 116.169 115.700 -0.031 0.000 2.541 22 S HA 0.510 4.998 4.470 0.031 0.000 0.280 22 S C 0.544 175.241 174.600 0.162 0.000 1.112 22 S CA -0.006 58.233 58.200 0.064 0.000 0.925 22 S CB 1.748 64.963 63.200 0.025 0.000 1.067 22 S HN 2.018 nan 8.310 nan 0.000 0.479 23 V N -0.147 119.894 119.914 0.213 0.000 4.614 23 V HA -0.188 3.951 4.120 0.031 0.000 0.246 23 V C 0.906 177.310 176.094 0.517 0.000 0.564 23 V CA 1.680 64.176 62.300 0.326 0.000 0.790 23 V CB -2.467 29.518 31.823 0.271 0.000 0.747 23 V HN 2.344 nan 8.190 nan 0.000 1.119 24 G N -0.784 108.269 108.800 0.422 0.000 2.175 24 G HA2 -0.292 3.686 3.960 0.031 0.000 0.244 24 G HA3 -0.292 3.686 3.960 0.031 0.000 0.244 24 G C 0.166 175.270 174.900 0.340 0.000 0.982 24 G CA 0.720 46.091 45.100 0.451 0.000 0.641 24 G HN 1.595 nan 8.290 nan 0.000 0.527 25 R N -0.170 120.395 120.500 0.109 0.000 2.513 25 R HA 0.718 5.077 4.340 0.031 0.000 0.301 25 R C -0.649 175.417 176.300 -0.390 0.000 0.968 25 R CA -0.927 54.990 56.100 -0.305 0.000 0.872 25 R CB 1.049 30.808 30.300 -0.901 0.000 1.177 25 R HN 0.274 nan 8.270 nan 0.000 0.444 26 L N 3.400 124.203 121.223 -0.701 0.000 2.307 26 L HA 0.522 4.880 4.340 0.031 0.000 0.282 26 L C -1.115 175.402 176.870 -0.588 0.000 1.051 26 L CA -0.043 54.244 54.840 -0.921 0.000 0.804 26 L CB 1.924 43.077 42.059 -1.509 0.000 1.197 26 L HN 0.675 nan 8.230 nan 0.000 0.431 27 T N 5.944 120.204 114.554 -0.490 0.000 2.841 27 T HA 0.525 4.893 4.350 0.031 0.000 0.285 27 T C -0.501 173.931 174.700 -0.447 0.000 0.991 27 T CA -0.401 61.449 62.100 -0.417 0.000 0.966 27 T CB 1.193 69.924 68.868 -0.228 0.000 0.962 27 T HN 0.387 nan 8.240 nan 0.000 0.438 28 L N 2.694 123.625 121.223 -0.486 0.000 2.330 28 L HA 0.869 5.227 4.340 0.031 0.000 0.271 28 L C -0.566 176.113 176.870 -0.318 0.000 1.013 28 L CA -1.222 53.367 54.840 -0.418 0.000 0.816 28 L CB 1.773 43.560 42.059 -0.453 0.000 1.287 28 L HN 0.296 nan 8.230 nan 0.000 0.435 29 V N 0.794 120.581 119.914 -0.212 0.000 2.823 29 V HA 0.317 4.456 4.120 0.031 0.000 0.312 29 V C -0.533 175.506 176.094 -0.091 0.000 1.072 29 V CA -1.011 61.198 62.300 -0.152 0.000 0.937 29 V CB 2.207 33.959 31.823 -0.118 0.000 1.013 29 V HN 0.880 nan 8.190 nan 0.000 0.430 30 N N 3.085 121.740 118.700 -0.075 0.000 2.497 30 N HA 0.163 4.921 4.740 0.031 0.000 0.271 30 N C 0.072 175.568 175.510 -0.023 0.000 1.142 30 N CA -0.256 52.770 53.050 -0.040 0.000 0.965 30 N CB 1.518 39.983 38.487 -0.038 0.000 1.077 30 N HN 0.665 nan 8.380 nan 0.000 0.462 31 K N 0.086 120.482 120.400 -0.005 0.000 2.356 31 K HA 0.025 4.364 4.320 0.031 0.000 0.195 31 K C 0.402 177.001 176.600 -0.002 0.000 1.037 31 K CA 0.556 56.843 56.287 -0.001 0.000 1.014 31 K CB 0.264 32.770 32.500 0.011 0.000 0.815 31 K HN 0.844 nan 8.250 nan 0.000 0.507 32 T N -1.971 112.582 114.554 -0.002 0.000 2.930 32 T HA 0.269 4.638 4.350 0.031 0.000 0.290 32 T C -0.022 174.675 174.700 -0.004 0.000 1.052 32 T CA -0.849 61.250 62.100 -0.002 0.000 1.017 32 T CB 1.913 70.782 68.868 0.001 0.000 1.137 32 T HN -0.237 nan 8.240 nan 0.000 0.511 33 T N 2.225 116.778 114.554 -0.002 0.000 2.834 33 T HA 0.400 4.769 4.350 0.031 0.000 0.298 33 T C -0.171 174.528 174.700 -0.001 0.000 0.966 33 T CA -0.109 61.990 62.100 -0.002 0.000 1.141 33 T CB -0.332 68.536 68.868 0.001 0.000 0.905 33 T HN 0.430 nan 8.240 nan 0.000 0.535 34 I N 4.053 124.621 120.570 -0.003 0.000 2.321 34 I HA 0.320 4.508 4.170 0.031 0.000 0.291 34 I C -0.238 175.880 176.117 0.002 0.000 0.998 34 I CA -0.680 60.618 61.300 -0.003 0.000 1.227 34 I CB 1.286 39.280 38.000 -0.010 0.000 1.368 34 I HN 0.427 nan 8.210 nan 0.000 0.466 35 L N 8.315 129.541 121.223 0.006 0.000 2.275 35 L HA 0.540 4.899 4.340 0.031 0.000 0.288 35 L C -1.086 175.793 176.870 0.014 0.000 1.046 35 L CA -0.079 54.768 54.840 0.013 0.000 0.805 35 L CB 0.650 42.718 42.059 0.015 0.000 1.193 35 L HN 0.385 nan 8.230 nan 0.000 0.426 36 L N 6.018 127.253 121.223 0.020 0.000 2.276 36 L HA 0.517 4.875 4.340 0.031 0.000 0.286 36 L C 0.323 177.218 176.870 0.041 0.000 1.024 36 L CA -0.181 54.672 54.840 0.023 0.000 0.826 36 L CB 0.992 43.060 42.059 0.015 0.000 1.211 36 L HN 0.557 nan 8.230 nan 0.000 0.422 37 R N 4.156 124.679 120.500 0.039 0.000 2.643 37 R HA 0.260 4.618 4.340 0.031 0.000 0.270 37 R C -2.164 174.175 176.300 0.065 0.000 1.061 37 R CA -1.459 54.672 56.100 0.051 0.000 1.107 37 R CB 0.093 30.417 30.300 0.040 0.000 0.999 37 R HN 0.336 nan 8.270 nan 0.000 0.460 38 P HA 0.003 nan 4.420 nan 0.000 0.274 38 P C -0.124 177.221 177.300 0.075 0.000 1.231 38 P CA -0.058 63.093 63.100 0.085 0.000 0.790 38 P CB 0.760 32.491 31.700 0.051 0.000 0.951 39 M N -2.625 117.053 119.600 0.129 0.000 2.908 39 M HA -0.194 4.304 4.480 0.031 0.000 0.191 39 M C -0.422 175.937 176.300 0.099 0.000 0.619 39 M CA 1.391 56.757 55.300 0.110 0.000 0.709 39 M CB -2.802 29.798 32.600 0.000 0.000 2.554 39 M HN 0.498 nan 8.290 nan 0.000 0.356 40 K N -0.419 120.036 120.400 0.092 0.000 2.435 40 K HA 0.652 4.990 4.320 0.031 0.000 0.251 40 K C -0.062 176.564 176.600 0.044 0.000 0.954 40 K CA -0.615 55.707 56.287 0.059 0.000 0.820 40 K CB 2.012 34.536 32.500 0.040 0.000 1.292 40 K HN -0.032 nan 8.250 nan 0.000 0.436 41 T N 1.444 116.013 114.554 0.025 0.000 2.869 41 T HA 0.208 4.576 4.350 0.031 0.000 0.295 41 T C -0.347 174.350 174.700 -0.005 0.000 0.987 41 T CA -0.042 62.057 62.100 -0.002 0.000 1.109 41 T CB 0.787 69.651 68.868 -0.006 0.000 0.932 41 T HN 0.365 nan 8.240 nan 0.000 0.518 42 T N 3.273 117.815 114.554 -0.020 0.000 2.786 42 T HA 0.514 4.882 4.350 0.031 0.000 0.283 42 T C 0.376 175.065 174.700 -0.019 0.000 0.992 42 T CA -0.842 61.249 62.100 -0.015 0.000 0.954 42 T CB 0.931 69.790 68.868 -0.015 0.000 0.934 42 T HN 0.748 nan 8.240 nan 0.000 0.440 43 T N 0.210 114.757 114.554 -0.011 0.000 2.902 43 T HA 0.693 5.061 4.350 0.031 0.000 0.283 43 T C -0.246 174.449 174.700 -0.008 0.000 1.009 43 T CA -0.757 61.337 62.100 -0.010 0.000 1.051 43 T CB 1.071 69.937 68.868 -0.005 0.000 0.999 43 T HN 0.257 nan 8.240 nan 0.000 0.474 44 V N 2.958 122.866 119.914 -0.010 0.000 2.378 44 V HA 0.304 4.442 4.120 0.031 0.000 0.288 44 V C -0.414 175.677 176.094 -0.005 0.000 1.016 44 V CA -1.008 61.286 62.300 -0.009 0.000 0.840 44 V CB 1.302 33.113 31.823 -0.019 0.000 0.994 44 V HN 0.924 nan 8.190 nan 0.000 0.431 45 D N 5.198 125.599 120.400 0.002 0.000 2.338 45 D HA 0.222 4.880 4.640 0.031 0.000 0.255 45 D C 0.960 177.267 176.300 0.012 0.000 1.237 45 D CA -0.054 53.948 54.000 0.004 0.000 0.883 45 D CB 2.162 42.968 40.800 0.010 0.000 1.087 45 D HN 0.390 nan 8.370 nan 0.000 0.485 46 L N 1.327 122.552 121.223 0.004 0.000 2.341 46 L HA 0.062 4.420 4.340 0.031 0.000 0.214 46 L C 1.735 178.682 176.870 0.129 0.000 1.115 46 L CA 0.360 55.231 54.840 0.052 0.000 0.820 46 L CB -0.202 41.866 42.059 0.015 0.000 0.944 46 L HN 0.628 nan 8.230 nan 0.000 0.452 47 G N 1.330 110.155 108.800 0.042 0.000 2.198 47 G HA2 -0.297 3.682 3.960 0.031 0.000 0.260 47 G HA3 -0.297 3.682 3.960 0.031 0.000 0.260 47 G C -0.316 174.706 174.900 0.202 0.000 1.025 47 G CA 0.387 45.543 45.100 0.093 0.000 0.769 47 G HN 0.196 nan 8.290 nan 0.000 0.507 48 L N 0.064 121.307 121.223 0.032 0.000 2.341 48 L HA 0.877 5.236 4.340 0.031 0.000 0.278 48 L C -0.893 175.872 176.870 -0.175 0.000 1.005 48 L CA -1.861 53.075 54.840 0.160 0.000 0.818 48 L CB 1.216 43.355 42.059 0.133 0.000 1.259 48 L HN 0.116 nan 8.230 nan 0.000 0.418 49 Y N 3.691 124.129 120.300 0.229 0.000 2.442 49 Y HA 0.858 5.428 4.550 0.032 0.000 0.344 49 Y C -0.041 175.999 175.900 0.233 0.000 0.976 49 Y CA -0.543 57.669 58.100 0.187 0.000 1.040 49 Y CB 2.245 40.773 38.460 0.113 0.000 1.228 49 Y HN 0.786 nan 8.280 nan 0.000 0.451 50 A N 2.999 126.018 122.820 0.332 0.000 2.574 50 A HA 0.886 5.225 4.320 0.031 0.000 0.297 50 A C -1.454 176.260 177.584 0.216 0.000 1.062 50 A CA -1.125 51.090 52.037 0.297 0.000 0.686 50 A CB 1.715 20.893 19.000 0.295 0.000 1.285 50 A HN 0.737 nan 8.150 nan 0.000 0.403 51 R N 2.055 122.655 120.500 0.168 0.000 2.483 51 R HA 0.480 4.838 4.340 0.031 0.000 0.303 51 R C -3.039 173.298 176.300 0.061 0.000 0.987 51 R CA -1.638 54.529 56.100 0.112 0.000 0.881 51 R CB 2.578 32.935 30.300 0.096 0.000 1.177 51 R HN 0.552 nan 8.270 nan 0.000 0.451 52 P HA 0.225 nan 4.420 nan 0.000 0.277 52 P C -2.415 174.878 177.300 -0.011 0.000 1.240 52 P CA -1.489 61.602 63.100 -0.015 0.000 0.798 52 P CB 0.458 32.161 31.700 0.006 0.000 0.979 53 P HA 0.135 nan 4.420 nan 0.000 0.275 53 P C -0.067 177.273 177.300 0.066 0.000 1.266 53 P CA -0.135 62.932 63.100 -0.055 0.000 0.793 53 P CB 0.279 31.873 31.700 -0.177 0.000 1.074 54 E N -0.051 120.196 120.200 0.079 0.000 2.608 54 E HA 0.176 4.545 4.350 0.031 0.000 0.259 54 E C 1.301 178.029 176.600 0.213 0.000 0.951 54 E CA 1.804 58.270 56.400 0.110 0.000 0.945 54 E CB -0.953 28.783 29.700 0.059 0.000 0.916 54 E HN 0.772 nan 8.360 nan 0.000 0.477 55 G N 3.359 112.216 108.800 0.096 0.000 2.179 55 G HA2 -0.280 3.698 3.960 0.031 0.000 0.260 55 G HA3 -0.280 3.698 3.960 0.031 0.000 0.260 55 G C -0.181 174.617 174.900 -0.170 0.000 0.977 55 G CA 0.544 45.599 45.100 -0.075 0.000 0.641 55 G HN 0.695 nan 8.290 nan 0.000 0.533 56 H N -0.259 118.823 119.070 0.019 0.000 2.621 56 H HA 0.670 5.244 4.556 0.030 0.000 0.360 56 H C 0.765 176.112 175.328 0.032 0.000 1.163 56 H CA 0.334 56.397 56.048 0.025 0.000 1.194 56 H CB 1.695 31.434 29.762 -0.039 0.000 1.649 56 H HN 0.464 nan 8.280 nan 0.000 0.532 57 G N 0.371 108.991 108.800 -0.301 0.000 2.667 57 G HA2 0.604 4.582 3.960 0.031 0.000 0.310 57 G HA3 0.604 4.582 3.960 0.031 0.000 0.310 57 G C -1.184 173.306 174.900 -0.684 0.000 1.259 57 G CA -0.844 43.895 45.100 -0.602 0.000 1.019 57 G HN 0.442 nan 8.290 nan 0.000 0.496 58 L N 0.040 121.079 121.223 -0.307 0.000 2.342 58 L HA 0.587 4.945 4.340 0.031 0.000 0.271 58 L C -0.121 176.884 176.870 0.226 0.000 1.008 58 L CA -0.614 54.223 54.840 -0.004 0.000 0.818 58 L CB 2.313 44.408 42.059 0.061 0.000 1.296 58 L HN 0.383 nan 8.230 nan 0.000 0.427 59 M N 3.288 123.121 119.600 0.388 0.000 2.364 59 M HA 0.537 5.036 4.480 0.031 0.000 0.334 59 M C -1.736 174.780 176.300 0.360 0.000 1.107 59 M CA -0.824 54.637 55.300 0.269 0.000 0.988 59 M CB 2.150 34.751 32.600 0.003 0.000 1.673 59 M HN 0.455 nan 8.290 nan 0.000 0.441 60 L N 6.325 127.698 121.223 0.250 0.000 2.376 60 L HA 0.768 5.126 4.340 0.031 0.000 0.275 60 L C -1.873 175.185 176.870 0.313 0.000 0.987 60 L CA 0.073 55.039 54.840 0.209 0.000 0.828 60 L CB 1.397 43.485 42.059 0.049 0.000 1.249 60 L HN 0.833 nan 8.230 nan 0.000 0.409 61 W N 3.674 124.955 121.300 -0.032 0.000 3.118 61 W HA 0.882 5.556 4.660 0.022 0.000 0.328 61 W C -0.793 175.721 176.519 -0.008 0.000 1.239 61 W CA -0.999 56.334 57.345 -0.021 0.000 1.176 61 W CB 0.975 30.439 29.460 0.007 0.000 1.433 61 W HN 0.805 nan 8.180 nan 0.000 0.562 62 G N 0.696 109.559 108.800 0.105 0.000 2.432 62 G HA2 0.536 4.514 3.960 0.031 0.000 0.331 62 G HA3 0.536 4.514 3.960 0.031 0.000 0.331 62 G C -1.556 173.396 174.900 0.088 0.000 1.170 62 G CA -0.887 44.186 45.100 -0.045 0.000 0.943 62 G HN 0.643 nan 8.290 nan 0.000 0.483 63 S N -0.545 115.157 115.700 0.002 0.000 2.614 63 S HA 0.773 5.261 4.470 0.031 0.000 0.288 63 S C -0.717 173.902 174.600 0.032 0.000 1.137 63 S CA -0.474 57.788 58.200 0.103 0.000 0.992 63 S CB 1.867 65.193 63.200 0.210 0.000 1.026 63 S HN 0.924 nan 8.310 nan 0.000 0.486 64 T N 1.303 115.888 114.554 0.051 0.000 2.885 64 T HA 0.442 4.810 4.350 0.031 0.000 0.322 64 T C 0.600 175.326 174.700 0.043 0.000 1.387 64 T CA 0.025 62.142 62.100 0.029 0.000 1.041 64 T CB 1.258 70.130 68.868 0.006 0.000 1.287 64 T HN 0.713 nan 8.240 nan 0.000 0.491 65 S N 1.991 117.712 115.700 0.036 0.000 2.575 65 S HA 0.283 4.771 4.470 0.031 0.000 0.215 65 S C 0.810 175.430 174.600 0.033 0.000 0.966 65 S CA -0.474 57.749 58.200 0.039 0.000 0.911 65 S CB -0.024 63.197 63.200 0.035 0.000 0.780 65 S HN 0.525 nan 8.310 nan 0.000 0.514 66 R N 2.548 123.064 120.500 0.028 0.000 2.583 66 R HA 0.335 4.694 4.340 0.031 0.000 0.268 66 R C -2.567 173.752 176.300 0.033 0.000 1.101 66 R CA -2.380 53.736 56.100 0.028 0.000 1.180 66 R CB -0.987 29.326 30.300 0.020 0.000 1.128 66 R HN 0.109 nan 8.270 nan 0.000 0.568 67 P HA 0.128 nan 4.420 nan 0.000 0.220 67 P C -0.794 176.529 177.300 0.039 0.000 1.806 67 P CA 0.106 63.235 63.100 0.048 0.000 0.976 67 P CB 0.198 31.935 31.700 0.061 0.000 1.952 68 V N 0.908 120.831 119.914 0.016 0.000 2.638 68 V HA 0.376 4.514 4.120 0.031 0.000 0.306 68 V C 0.108 176.173 176.094 -0.049 0.000 1.052 68 V CA -0.267 62.016 62.300 -0.028 0.000 0.885 68 V CB 2.566 34.373 31.823 -0.026 0.000 0.999 68 V HN 0.109 nan 8.190 nan 0.000 0.424 69 T N 2.764 117.230 114.554 -0.146 0.000 2.823 69 T HA 0.469 4.837 4.350 0.031 0.000 0.279 69 T C -0.256 174.344 174.700 -0.166 0.000 0.998 69 T CA -0.362 61.653 62.100 -0.141 0.000 0.994 69 T CB 1.591 70.350 68.868 -0.183 0.000 0.960 69 T HN 0.656 nan 8.240 nan 0.000 0.448 70 S N 1.739 117.407 115.700 -0.053 0.000 2.451 70 S HA 0.346 4.835 4.470 0.031 0.000 0.301 70 S C -0.421 174.204 174.600 0.042 0.000 1.116 70 S CA -0.709 57.485 58.200 -0.011 0.000 1.093 70 S CB 0.275 63.491 63.200 0.026 0.000 1.017 70 S HN 0.792 nan 8.310 nan 0.000 0.482 71 H N 3.285 122.335 119.070 -0.034 0.000 3.001 71 H HA 0.226 4.799 4.556 0.029 0.000 0.334 71 H C -0.552 174.808 175.328 0.053 0.000 1.034 71 H CA 0.428 56.479 56.048 0.004 0.000 1.420 71 H CB 0.355 30.111 29.762 -0.010 0.000 1.405 71 H HN 0.348 nan 8.280 nan 0.000 0.593 72 V N 5.843 125.460 119.914 -0.494 0.000 2.368 72 V HA 0.310 4.448 4.120 0.031 0.000 0.266 72 V C 1.085 176.806 176.094 -0.621 0.000 1.045 72 V CA 0.142 62.246 62.300 -0.326 0.000 0.899 72 V CB 1.011 32.785 31.823 -0.082 0.000 1.006 72 V HN 0.993 nan 8.190 nan 0.000 0.470 73 G N 5.770 114.373 108.800 -0.328 0.000 2.338 73 G HA2 0.570 4.549 3.960 0.031 0.000 0.298 73 G HA3 0.570 4.549 3.960 0.031 0.000 0.298 73 G C -0.479 174.307 174.900 -0.190 0.000 1.140 73 G CA -0.504 44.477 45.100 -0.199 0.000 0.860 73 G HN 0.495 nan 8.290 nan 0.000 0.470 74 I N 3.689 124.138 120.570 -0.201 0.000 2.315 74 I HA 0.233 4.422 4.170 0.031 0.000 0.291 74 I C -0.339 175.701 176.117 -0.128 0.000 1.006 74 I CA -0.702 60.480 61.300 -0.197 0.000 1.265 74 I CB 1.432 39.260 38.000 -0.287 0.000 1.387 74 I HN 0.173 nan 8.210 nan 0.000 0.475 75 I N 5.567 126.082 120.570 -0.092 0.000 2.321 75 I HA 0.270 4.458 4.170 0.031 0.000 0.291 75 I C 0.324 176.386 176.117 -0.093 0.000 0.998 75 I CA -0.648 60.576 61.300 -0.127 0.000 1.227 75 I CB 0.898 38.858 38.000 -0.066 0.000 1.368 75 I HN 0.383 nan 8.210 nan 0.000 0.466 76 D N 8.743 129.100 120.400 -0.072 0.000 2.341 76 D HA 0.172 4.830 4.640 0.031 0.000 0.245 76 D C -1.423 174.914 176.300 0.063 0.000 1.106 76 D CA -1.236 52.755 54.000 -0.015 0.000 0.905 76 D CB 1.334 42.151 40.800 0.028 0.000 1.202 76 D HN 0.262 nan 8.370 nan 0.000 0.426 77 P HA -0.145 nan 4.420 nan 0.000 0.218 77 P C 0.763 178.131 177.300 0.113 0.000 1.148 77 P CA 1.181 64.344 63.100 0.104 0.000 0.822 77 P CB 0.183 31.971 31.700 0.146 0.000 0.784 78 D N -2.733 117.737 120.400 0.115 0.000 2.340 78 D HA -0.122 4.537 4.640 0.031 0.000 0.220 78 D C 0.247 176.611 176.300 0.107 0.000 1.039 78 D CA -0.292 53.763 54.000 0.092 0.000 0.866 78 D CB -0.621 40.219 40.800 0.066 0.000 0.913 78 D HN 0.176 nan 8.370 nan 0.000 0.523 79 Y N 2.952 123.265 120.300 0.021 0.000 2.531 79 Y HA 0.127 4.696 4.550 0.032 0.000 0.347 79 Y C 1.208 177.140 175.900 0.053 0.000 1.024 79 Y CA 0.194 58.308 58.100 0.024 0.000 1.306 79 Y CB 0.887 39.359 38.460 0.021 0.000 1.149 79 Y HN -0.099 nan 8.280 nan 0.000 0.527 80 T N 1.321 115.686 114.554 -0.314 0.000 3.085 80 T HA 0.379 4.747 4.350 0.031 0.000 0.264 80 T C 0.852 175.411 174.700 -0.234 0.000 1.019 80 T CA 0.067 62.067 62.100 -0.168 0.000 0.910 80 T CB -0.194 68.626 68.868 -0.080 0.000 1.059 80 T HN 0.687 nan 8.240 nan 0.000 0.542 81 G N 0.641 108.972 108.800 -0.782 0.000 2.535 81 G HA2 0.437 4.415 3.960 0.031 0.000 0.282 81 G HA3 0.437 4.415 3.960 0.031 0.000 0.282 81 G C -0.681 174.133 174.900 -0.143 0.000 1.350 81 G CA -0.754 44.069 45.100 -0.460 0.000 1.039 81 G HN 0.496 nan 8.290 nan 0.000 0.509 82 E N -1.115 119.029 120.200 -0.092 0.000 2.331 82 E HA 0.272 4.641 4.350 0.031 0.000 0.272 82 E C -0.601 175.979 176.600 -0.034 0.000 1.036 82 E CA -0.656 55.483 56.400 -0.435 0.000 0.864 82 E CB 0.609 30.132 29.700 -0.296 0.000 1.035 82 E HN 0.065 nan 8.360 nan 0.000 0.408 83 L N 4.308 125.456 121.223 -0.125 0.000 2.349 83 L HA 0.351 4.710 4.340 0.031 0.000 0.275 83 L C 0.340 177.188 176.870 -0.037 0.000 1.115 83 L CA 0.431 55.264 54.840 -0.013 0.000 0.820 83 L CB 0.975 43.022 42.059 -0.020 0.000 1.135 83 L HN 0.502 nan 8.230 nan 0.000 0.445 84 R N 2.391 122.881 120.500 -0.016 0.000 2.750 84 R HA 0.648 5.006 4.340 0.031 0.000 0.281 84 R C -1.469 174.827 176.300 -0.006 0.000 0.972 84 R CA -1.153 54.941 56.100 -0.010 0.000 0.912 84 R CB 2.219 32.521 30.300 0.003 0.000 1.187 84 R HN 0.295 nan 8.270 nan 0.000 0.464 85 L N 3.458 124.675 121.223 -0.010 0.000 2.296 85 L HA 0.497 4.855 4.340 0.031 0.000 0.286 85 L C -0.957 175.917 176.870 0.006 0.000 1.023 85 L CA -0.217 54.622 54.840 -0.001 0.000 0.812 85 L CB 1.288 43.327 42.059 -0.033 0.000 1.223 85 L HN 0.517 nan 8.230 nan 0.000 0.421 86 I N 6.272 126.864 120.570 0.036 0.000 2.339 86 I HA 0.370 4.559 4.170 0.031 0.000 0.290 86 I C -0.678 175.435 176.117 -0.007 0.000 0.994 86 I CA -0.307 60.999 61.300 0.010 0.000 1.191 86 I CB 1.020 39.019 38.000 -0.002 0.000 1.343 86 I HN 0.427 nan 8.210 nan 0.000 0.458 87 L N 6.238 127.432 121.223 -0.049 0.000 2.342 87 L HA 0.596 4.954 4.340 0.031 0.000 0.271 87 L C -0.521 176.256 176.870 -0.154 0.000 1.008 87 L CA -0.877 53.907 54.840 -0.093 0.000 0.818 87 L CB 1.733 43.751 42.059 -0.067 0.000 1.296 87 L HN 0.466 nan 8.230 nan 0.000 0.427 88 Q N 1.635 121.265 119.800 -0.283 0.000 2.394 88 Q HA 0.371 4.729 4.340 0.031 0.000 0.273 88 Q C -1.239 174.578 176.000 -0.305 0.000 1.089 88 Q CA -0.807 54.753 55.803 -0.404 0.000 0.812 88 Q CB 2.715 30.841 28.738 -1.020 0.000 1.353 88 Q HN 0.420 nan 8.270 nan 0.000 0.438 89 N N 1.120 119.759 118.700 -0.101 0.000 2.434 89 N HA 0.085 4.844 4.740 0.031 0.000 0.272 89 N C 0.278 175.880 175.510 0.153 0.000 1.040 89 N CA 0.223 53.292 53.050 0.031 0.000 0.956 89 N CB 0.987 39.525 38.487 0.085 0.000 1.108 89 N HN 0.435 nan 8.380 nan 0.000 0.481 90 Q N 1.631 121.512 119.800 0.135 0.000 2.378 90 Q HA 0.085 4.444 4.340 0.031 0.000 0.205 90 Q C 0.086 176.149 176.000 0.105 0.000 0.954 90 Q CA 0.805 56.706 55.803 0.164 0.000 0.901 90 Q CB 0.404 29.221 28.738 0.131 0.000 0.981 90 Q HN 0.428 nan 8.270 nan 0.000 0.483 91 R N -0.032 120.554 120.500 0.142 0.000 2.691 91 R HA 0.374 4.733 4.340 0.031 0.000 0.259 91 R C 0.561 176.941 176.300 0.134 0.000 1.048 91 R CA -0.568 55.604 56.100 0.120 0.000 1.086 91 R CB 0.732 31.099 30.300 0.111 0.000 1.166 91 R HN 0.003 nan 8.270 nan 0.000 0.526 92 R N 0.359 120.795 120.500 -0.106 0.000 2.359 92 R HA 0.149 4.507 4.340 0.031 0.000 0.231 92 R C -0.391 175.686 176.300 -0.372 0.000 0.913 92 R CA 0.292 56.229 56.100 -0.272 0.000 1.075 92 R CB 0.271 30.327 30.300 -0.407 0.000 1.087 92 R HN 0.389 nan 8.270 nan 0.000 0.515 93 Y N -0.316 120.021 120.300 0.061 0.000 2.630 93 Y HA 0.261 4.824 4.550 0.023 0.000 0.337 93 Y C 0.323 176.250 175.900 0.046 0.000 1.051 93 Y CA -2.236 55.889 58.100 0.041 0.000 1.121 93 Y CB 0.438 38.918 38.460 0.034 0.000 1.299 93 Y HN -0.188 nan 8.280 nan 0.000 0.498 94 N N 0.639 119.469 118.700 0.217 0.000 2.357 94 N HA 0.054 4.812 4.740 0.031 0.000 0.257 94 N C -0.964 174.616 175.510 0.117 0.000 1.250 94 N CA 0.365 53.490 53.050 0.126 0.000 0.862 94 N CB 0.297 38.834 38.487 0.084 0.000 1.066 94 N HN 0.463 nan 8.380 nan 0.000 0.468 95 S N 0.241 115.993 115.700 0.086 0.000 2.473 95 S HA 0.532 5.020 4.470 0.031 0.000 0.307 95 S C -0.032 174.594 174.600 0.042 0.000 1.094 95 S CA -0.952 57.289 58.200 0.068 0.000 1.070 95 S CB 1.237 64.477 63.200 0.066 0.000 1.019 95 S HN 0.583 nan 8.310 nan 0.000 0.480 96 T N 0.760 115.333 114.554 0.033 0.000 2.855 96 T HA 0.679 5.048 4.350 0.031 0.000 0.281 96 T C -0.493 174.214 174.700 0.013 0.000 1.007 96 T CA -0.848 61.263 62.100 0.020 0.000 1.009 96 T CB 0.431 69.309 68.868 0.016 0.000 0.983 96 T HN 0.394 nan 8.240 nan 0.000 0.455 97 L N 3.237 124.462 121.223 0.004 0.000 2.272 97 L HA 0.435 4.793 4.340 0.031 0.000 0.284 97 L C 0.972 177.839 176.870 -0.004 0.000 1.045 97 L CA -0.885 53.954 54.840 -0.003 0.000 0.842 97 L CB 0.627 42.678 42.059 -0.012 0.000 1.224 97 L HN 0.554 nan 8.230 nan 0.000 0.430 98 R N 3.003 123.502 120.500 -0.002 0.000 2.774 98 R HA 0.214 4.572 4.340 0.031 0.000 0.269 98 R C -2.255 174.040 176.300 -0.009 0.000 1.068 98 R CA -1.691 54.407 56.100 -0.003 0.000 1.180 98 R CB -0.136 30.164 30.300 -0.001 0.000 1.077 98 R HN 0.251 nan 8.270 nan 0.000 0.513 99 P HA -0.154 nan 4.420 nan 0.000 0.261 99 P C 0.178 177.469 177.300 -0.016 0.000 1.173 99 P CA 1.124 64.217 63.100 -0.012 0.000 0.760 99 P CB 0.676 32.371 31.700 -0.008 0.000 0.783 100 S N 0.933 116.618 115.700 -0.025 0.000 2.319 100 S HA -0.254 4.234 4.470 0.031 0.000 0.253 100 S C 1.151 175.731 174.600 -0.032 0.000 1.235 100 S CA 1.196 59.377 58.200 -0.031 0.000 1.388 100 S CB -2.516 60.672 63.200 -0.021 0.000 1.723 100 S HN 0.549 nan 8.310 nan 0.000 0.611 101 E N 0.173 120.357 120.200 -0.026 0.000 2.358 101 E HA 0.260 4.628 4.350 0.031 0.000 0.195 101 E C 0.435 177.014 176.600 -0.034 0.000 1.010 101 E CA 0.892 57.280 56.400 -0.021 0.000 0.856 101 E CB 0.082 29.776 29.700 -0.010 0.000 0.795 101 E HN 0.618 nan 8.360 nan 0.000 0.504 102 L N 1.367 122.557 121.223 -0.056 0.000 2.313 102 L HA 0.338 4.697 4.340 0.031 0.000 0.283 102 L C -1.138 175.646 176.870 -0.145 0.000 1.013 102 L CA -0.671 54.118 54.840 -0.085 0.000 0.816 102 L CB 1.156 43.168 42.059 -0.079 0.000 1.236 102 L HN -0.368 nan 8.230 nan 0.000 0.419 103 K N 5.179 125.458 120.400 -0.203 0.000 2.164 103 K HA 0.715 5.053 4.320 0.031 0.000 0.258 103 K C -1.230 175.031 176.600 -0.565 0.000 0.951 103 K CA -0.097 55.958 56.287 -0.386 0.000 0.844 103 K CB 1.679 33.941 32.500 -0.395 0.000 1.099 103 K HN 0.527 nan 8.250 nan 0.000 0.435 104 I N 3.263 123.421 120.570 -0.687 0.000 2.447 104 I HA 0.302 4.490 4.170 0.031 0.000 0.287 104 I C -0.554 175.041 176.117 -0.871 0.000 1.023 104 I CA -0.717 60.195 61.300 -0.647 0.000 1.083 104 I CB 1.362 39.132 38.000 -0.384 0.000 1.245 104 I HN 0.437 nan 8.210 nan 0.000 0.434 105 H N 5.971 124.568 119.070 -0.788 0.000 2.524 105 H HA 0.658 5.230 4.556 0.027 0.000 0.353 105 H C -1.221 173.602 175.328 -0.842 0.000 1.136 105 H CA -0.885 54.516 56.048 -1.079 0.000 1.193 105 H CB 2.885 31.425 29.762 -2.037 0.000 1.558 105 H HN 0.330 nan 8.280 nan 0.000 0.515 106 L N 2.009 122.969 121.223 -0.437 0.000 2.409 106 L HA 0.702 5.061 4.340 0.031 0.000 0.272 106 L C -1.201 175.718 176.870 0.082 0.000 0.980 106 L CA -0.300 54.484 54.840 -0.094 0.000 0.826 106 L CB 1.435 43.458 42.059 -0.061 0.000 1.268 106 L HN 0.831 nan 8.230 nan 0.000 0.407 107 A N 3.363 126.375 122.820 0.319 0.000 2.610 107 A HA 0.970 5.308 4.320 0.031 0.000 0.291 107 A C -1.406 176.441 177.584 0.439 0.000 1.086 107 A CA -0.154 52.082 52.037 0.332 0.000 0.677 107 A CB 1.207 20.281 19.000 0.124 0.000 1.278 107 A HN 1.141 nan 8.150 nan 0.000 0.414 108 A N 0.007 123.042 122.820 0.359 0.000 2.281 108 A HA 0.993 5.332 4.320 0.031 0.000 0.329 108 A C -0.602 177.258 177.584 0.460 0.000 1.122 108 A CA -0.259 51.948 52.037 0.282 0.000 0.850 108 A CB 0.334 19.390 19.000 0.092 0.000 1.207 108 A HN 1.954 nan 8.150 nan 0.000 0.495 109 F N -1.676 118.446 119.950 0.287 0.000 2.641 109 F HA 0.681 5.227 4.527 0.031 0.000 0.308 109 F C -0.476 175.407 175.800 0.138 0.000 1.105 109 F CA -1.075 56.887 58.000 -0.063 0.000 0.964 109 F CB 1.260 40.179 39.000 -0.134 0.000 1.294 109 F HN 0.543 nan 8.300 nan 0.000 0.442 110 R N 1.955 122.675 120.500 0.366 0.000 2.441 110 R HA 0.460 4.818 4.340 0.031 0.000 0.284 110 R C -1.371 175.309 176.300 0.633 0.000 1.070 110 R CA -0.569 55.649 56.100 0.198 0.000 1.047 110 R CB 1.089 31.449 30.300 0.099 0.000 1.016 110 R HN 0.901 nan 8.270 nan 0.000 0.477 111 Y N -1.139 119.386 120.300 0.376 0.000 2.609 111 Y HA 0.815 5.383 4.550 0.031 0.000 0.342 111 Y C -1.292 174.787 175.900 0.298 0.000 1.058 111 Y CA -1.331 57.057 58.100 0.480 0.000 1.055 111 Y CB 1.397 40.144 38.460 0.478 0.000 1.292 111 Y HN 0.593 nan 8.280 nan 0.000 0.476 112 A N 0.626 123.581 122.820 0.225 0.000 2.430 112 A HA 0.878 5.217 4.320 0.031 0.000 0.300 112 A C -1.218 176.401 177.584 0.058 0.000 1.124 112 A CA -0.896 51.044 52.037 -0.160 0.000 0.766 112 A CB 1.574 20.125 19.000 -0.749 0.000 1.328 112 A HN 0.781 nan 8.150 nan 0.000 0.424 113 T N 3.050 117.572 114.554 -0.053 0.000 2.879 113 T HA 0.650 5.019 4.350 0.031 0.000 0.290 113 T C -2.757 171.886 174.700 -0.094 0.000 0.993 113 T CA -0.680 61.444 62.100 0.040 0.000 0.975 113 T CB 1.508 70.483 68.868 0.178 0.000 0.981 113 T HN 0.625 nan 8.240 nan 0.000 0.439 114 P HA 0.399 nan 4.420 nan 0.000 0.281 114 P C -0.454 176.889 177.300 0.072 0.000 1.249 114 P CA -0.650 62.374 63.100 -0.128 0.000 0.810 114 P CB 1.108 32.685 31.700 -0.206 0.000 1.008 122 P HA 0.294 nan 4.420 nan 0.000 0.240 122 P C 0.380 177.781 177.300 0.168 0.000 1.190 122 P CA 0.268 63.479 63.100 0.185 0.000 0.781 122 P CB 0.393 32.220 31.700 0.212 0.000 0.931 123 I N 0.870 121.520 120.570 0.133 0.000 2.315 123 I HA 0.177 4.365 4.170 0.031 0.000 0.291 123 I C -0.396 175.744 176.117 0.039 0.000 1.006 123 I CA -0.590 60.767 61.300 0.096 0.000 1.265 123 I CB 0.823 38.871 38.000 0.080 0.000 1.387 123 I HN -0.116 nan 8.210 nan 0.000 0.475 124 N N 4.222 122.937 118.700 0.025 0.000 2.238 124 N HA 0.385 5.143 4.740 0.031 0.000 0.302 124 N C -0.883 174.615 175.510 -0.020 0.000 1.072 124 N CA -0.923 52.139 53.050 0.021 0.000 0.792 124 N CB 1.216 39.744 38.487 0.068 0.000 1.425 124 N HN 0.444 nan 8.380 nan 0.000 0.478 125 H N 1.071 120.180 119.070 0.065 0.000 2.803 125 H HA 0.167 4.741 4.556 0.031 0.000 0.330 125 H C -1.965 173.395 175.328 0.054 0.000 1.057 125 H CA -0.908 55.177 56.048 0.062 0.000 1.458 125 H CB 0.421 30.212 29.762 0.049 0.000 1.470 125 H HN 0.398 nan 8.280 nan 0.000 0.560 126 P HA -0.007 nan 4.420 nan 0.000 0.272 126 P C 0.782 178.142 177.300 0.099 0.000 1.223 126 P CA -0.284 62.894 63.100 0.131 0.000 0.784 126 P CB 0.859 32.644 31.700 0.142 0.000 0.923 127 Q N 0.794 120.600 119.800 0.010 0.000 2.369 127 Q HA -0.028 4.330 4.340 0.031 0.000 0.206 127 Q C -0.430 175.446 176.000 -0.206 0.000 0.963 127 Q CA 1.130 56.865 55.803 -0.113 0.000 0.894 127 Q CB -0.521 28.100 28.738 -0.195 0.000 0.965 127 Q HN 0.417 nan 8.270 nan 0.000 0.475 128 Y N 0.884 121.222 120.300 0.065 0.000 2.350 128 Y HA 0.219 4.787 4.550 0.030 0.000 0.340 128 Y C -1.275 174.667 175.900 0.070 0.000 1.006 128 Y CA -2.838 55.299 58.100 0.061 0.000 1.166 128 Y CB 0.469 38.968 38.460 0.065 0.000 1.168 128 Y HN 0.144 nan 8.280 nan 0.000 0.502 129 P HA -0.219 nan 4.420 nan 0.000 0.224 129 P C 0.866 178.262 177.300 0.160 0.000 0.980 129 P CA 1.234 64.419 63.100 0.143 0.000 1.028 129 P CB -0.119 31.657 31.700 0.126 0.000 0.617 130 G N -0.049 108.842 108.800 0.151 0.000 3.022 130 G HA2 0.139 4.118 3.960 0.031 0.000 0.246 130 G HA3 0.139 4.118 3.960 0.031 0.000 0.246 130 G C 0.491 175.494 174.900 0.172 0.000 0.859 130 G CA 0.208 45.413 45.100 0.174 0.000 1.941 130 G HN 0.551 nan 8.290 nan 0.000 0.589 131 S N -0.580 115.215 115.700 0.158 0.000 2.586 131 S HA 0.298 4.786 4.470 0.031 0.000 0.274 131 S C 1.445 176.062 174.600 0.029 0.000 1.281 131 S CA -0.603 57.654 58.200 0.095 0.000 1.035 131 S CB 1.906 65.177 63.200 0.119 0.000 0.962 131 S HN 0.028 nan 8.310 nan 0.000 0.512 132 V N 3.498 123.321 119.914 -0.150 0.000 2.323 132 V HA 0.166 4.305 4.120 0.031 0.000 0.244 132 V C 1.708 177.736 176.094 -0.109 0.000 1.041 132 V CA 1.739 63.783 62.300 -0.427 0.000 1.025 132 V CB -1.316 30.191 31.823 -0.526 0.000 0.656 132 V HN 0.970 nan 8.190 nan 0.000 0.451 133 G N -0.494 108.291 108.800 -0.026 0.000 2.434 133 G HA2 0.587 4.565 3.960 0.031 0.000 0.330 133 G HA3 0.587 4.565 3.960 0.031 0.000 0.330 133 G C -1.366 173.579 174.900 0.075 0.000 1.155 133 G CA -0.493 44.633 45.100 0.043 0.000 0.917 133 G HN 0.133 nan 8.290 nan 0.000 0.493 134 L N 1.284 122.554 121.223 0.079 0.000 2.309 134 L HA 0.312 4.670 4.340 0.031 0.000 0.282 134 L C -0.240 176.657 176.870 0.045 0.000 1.036 134 L CA -0.759 54.109 54.840 0.047 0.000 0.806 134 L CB 1.556 43.620 42.059 0.008 0.000 1.220 134 L HN 0.348 nan 8.230 nan 0.000 0.429 135 D N 1.948 122.376 120.400 0.047 0.000 2.455 135 D HA 0.186 4.845 4.640 0.031 0.000 0.241 135 D C -0.368 175.964 176.300 0.054 0.000 1.138 135 D CA 0.161 54.188 54.000 0.046 0.000 0.877 135 D CB 1.308 42.148 40.800 0.066 0.000 1.187 135 D HN 0.087 nan 8.370 nan 0.000 0.451 136 V N 2.200 122.125 119.914 0.018 0.000 2.417 136 V HA 0.239 4.377 4.120 0.031 0.000 0.291 136 V C 0.346 176.539 176.094 0.166 0.000 1.024 136 V CA -0.705 61.630 62.300 0.058 0.000 0.861 136 V CB 1.826 33.620 31.823 -0.049 0.000 0.985 136 V HN 0.433 nan 8.190 nan 0.000 0.436 137 S N 4.348 120.209 115.700 0.268 0.000 2.586 137 S HA 0.552 5.040 4.470 0.031 0.000 0.274 137 S C -0.296 174.529 174.600 0.375 0.000 1.281 137 S CA -0.485 57.911 58.200 0.327 0.000 1.035 137 S CB 1.300 64.665 63.200 0.276 0.000 0.962 137 S HN 0.515 nan 8.310 nan 0.000 0.512 138 L N 4.802 126.147 121.223 0.204 0.000 2.410 138 L HA 0.285 4.643 4.340 0.031 0.000 0.273 138 L C -1.455 175.305 176.870 -0.184 0.000 1.152 138 L CA -1.524 53.195 54.840 -0.202 0.000 0.855 138 L CB 0.378 42.239 42.059 -0.329 0.000 1.129 138 L HN 0.409 nan 8.230 nan 0.000 0.463 139 P HA -0.003 nan 4.420 nan 0.000 0.245 139 P C -0.941 176.208 177.300 -0.252 0.000 1.206 139 P CA 0.513 63.504 63.100 -0.183 0.000 0.781 139 P CB 0.158 31.797 31.700 -0.102 0.000 0.994 140 K N -1.783 118.458 120.400 -0.265 0.000 2.575 140 K HA 0.364 4.702 4.320 0.031 0.000 0.279 140 K C -1.532 174.946 176.600 -0.203 0.000 0.969 140 K CA -0.890 55.265 56.287 -0.220 0.000 0.868 140 K CB 0.608 33.012 32.500 -0.160 0.000 1.457 140 K HN -0.409 nan 8.250 nan 0.000 0.426 141 D N 1.451 121.764 120.400 -0.144 0.000 2.455 141 D HA 0.226 4.885 4.640 0.031 0.000 0.241 141 D C -0.440 175.810 176.300 -0.084 0.000 1.138 141 D CA 0.350 54.295 54.000 -0.091 0.000 0.877 141 D CB 0.468 41.244 40.800 -0.041 0.000 1.187 141 D HN 0.360 nan 8.370 nan 0.000 0.451 142 L N 0.890 122.066 121.223 -0.079 0.000 2.401 142 L HA 0.645 5.004 4.340 0.031 0.000 0.266 142 L C -0.368 176.446 176.870 -0.093 0.000 0.991 142 L CA -1.178 53.607 54.840 -0.091 0.000 0.818 142 L CB 2.035 44.002 42.059 -0.154 0.000 1.321 142 L HN 0.324 nan 8.230 nan 0.000 0.413 143 A N 3.460 126.196 122.820 -0.140 0.000 2.258 143 A HA 0.750 5.088 4.320 0.031 0.000 0.316 143 A C -0.983 176.274 177.584 -0.545 0.000 1.279 143 A CA -0.392 51.365 52.037 -0.467 0.000 0.876 143 A CB 0.536 19.279 19.000 -0.429 0.000 1.170 143 A HN 0.494 nan 8.150 nan 0.000 0.520 144 L N 3.817 124.664 121.223 -0.627 0.000 2.272 144 L HA 0.436 4.794 4.340 0.031 0.000 0.284 144 L C -0.468 176.108 176.870 -0.489 0.000 1.045 144 L CA 0.238 54.843 54.840 -0.392 0.000 0.842 144 L CB -0.215 41.697 42.059 -0.245 0.000 1.224 144 L HN 0.628 nan 8.230 nan 0.000 0.430 145 F N 3.758 123.596 119.950 -0.188 0.000 2.406 145 F HA 0.365 4.909 4.527 0.029 0.000 0.327 145 F C -1.560 174.177 175.800 -0.105 0.000 1.153 145 F CA -1.847 56.062 58.000 -0.152 0.000 1.218 145 F CB -0.076 38.856 39.000 -0.114 0.000 1.215 145 F HN 0.331 nan 8.300 nan 0.000 0.570 146 P HA -0.003 nan 4.420 nan 0.000 0.268 146 P C -0.603 176.774 177.300 0.127 0.000 1.204 146 P CA 0.504 63.647 63.100 0.072 0.000 0.768 146 P CB 0.099 31.813 31.700 0.023 0.000 0.842 147 H N -0.450 118.559 119.070 -0.100 0.000 2.791 147 H HA -0.197 4.379 4.556 0.033 0.000 0.302 147 H C -0.156 175.080 175.328 -0.153 0.000 1.198 147 H CA 0.464 56.420 56.048 -0.154 0.000 1.145 147 H CB -0.882 28.820 29.762 -0.100 0.000 1.385 147 H HN 0.571 nan 8.280 nan 0.000 0.409 148 Q N -0.105 119.645 119.800 -0.084 0.000 2.451 148 Q HA 0.425 4.783 4.340 0.031 0.000 0.281 148 Q C -0.393 175.523 176.000 -0.140 0.000 1.099 148 Q CA -0.722 55.030 55.803 -0.086 0.000 0.806 148 Q CB 2.668 31.409 28.738 0.004 0.000 1.419 148 Q HN 0.091 nan 8.270 nan 0.000 0.427 149 T N 0.868 115.353 114.554 -0.116 0.000 2.824 149 T HA 0.549 4.917 4.350 0.031 0.000 0.280 149 T C -0.721 173.941 174.700 -0.064 0.000 0.995 149 T CA -0.465 61.571 62.100 -0.106 0.000 1.009 149 T CB 1.180 69.984 68.868 -0.106 0.000 0.955 149 T HN 0.237 nan 8.240 nan 0.000 0.452 150 V N 2.596 122.474 119.914 -0.060 0.000 2.588 150 V HA 0.590 4.728 4.120 0.031 0.000 0.304 150 V C -0.242 175.818 176.094 -0.056 0.000 1.042 150 V CA -0.771 61.498 62.300 -0.052 0.000 0.877 150 V CB 2.167 33.954 31.823 -0.060 0.000 0.996 150 V HN 0.958 nan 8.190 nan 0.000 0.425 151 S N 2.598 118.263 115.700 -0.058 0.000 2.568 151 S HA 0.819 5.308 4.470 0.031 0.000 0.302 151 S C -0.808 173.743 174.600 -0.080 0.000 1.082 151 S CA -0.632 57.532 58.200 -0.060 0.000 1.009 151 S CB 2.174 65.341 63.200 -0.056 0.000 1.069 151 S HN 0.664 nan 8.310 nan 0.000 0.500 152 V N 2.143 122.006 119.914 -0.085 0.000 2.888 152 V HA 0.614 4.752 4.120 0.031 0.000 0.309 152 V C -0.839 175.196 176.094 -0.097 0.000 1.114 152 V CA -0.315 61.917 62.300 -0.114 0.000 0.940 152 V CB 2.354 34.053 31.823 -0.207 0.000 1.021 152 V HN 0.937 nan 8.190 nan 0.000 0.426 153 T N 7.519 122.014 114.554 -0.097 0.000 2.837 153 T HA 0.602 4.970 4.350 0.031 0.000 0.285 153 T C -0.411 174.223 174.700 -0.110 0.000 0.984 153 T CA -0.196 61.840 62.100 -0.107 0.000 1.049 153 T CB 0.949 69.772 68.868 -0.075 0.000 0.947 153 T HN 0.524 nan 8.240 nan 0.000 0.472 154 L N 3.141 124.247 121.223 -0.195 0.000 2.280 154 L HA 0.354 4.712 4.340 0.031 0.000 0.287 154 L C 1.132 177.989 176.870 -0.022 0.000 1.023 154 L CA -0.554 54.182 54.840 -0.174 0.000 0.819 154 L CB 1.213 42.930 42.059 -0.570 0.000 1.212 154 L HN 0.765 nan 8.230 nan 0.000 0.420 155 T N 0.219 114.837 114.554 0.105 0.000 3.021 155 T HA 0.057 4.425 4.350 0.031 0.000 0.245 155 T C 0.799 175.640 174.700 0.235 0.000 1.028 155 T CA 0.017 62.206 62.100 0.149 0.000 1.139 155 T CB 0.267 69.184 68.868 0.082 0.000 0.884 155 T HN 0.203 nan 8.240 nan 0.000 0.457 156 V N 4.943 124.997 119.914 0.234 0.000 2.485 156 V HA 0.152 4.290 4.120 0.031 0.000 0.287 156 V C -2.254 173.971 176.094 0.219 0.000 1.022 156 V CA -1.630 60.785 62.300 0.191 0.000 1.067 156 V CB 0.096 32.008 31.823 0.148 0.000 0.967 156 V HN 0.237 nan 8.190 nan 0.000 0.479 157 P HA 0.151 nan 4.420 nan 0.000 0.265 157 P C -2.294 174.850 177.300 -0.260 0.000 1.193 157 P CA -0.714 62.325 63.100 -0.101 0.000 0.765 157 P CB -0.084 31.575 31.700 -0.068 0.000 0.823 158 P HA 0.290 nan 4.420 nan 0.000 0.276 158 P C -2.501 174.683 177.300 -0.194 0.000 1.252 158 P CA -1.750 61.060 63.100 -0.483 0.000 0.802 158 P CB -0.888 30.297 31.700 -0.859 0.000 1.035 159 P HA 0.028 nan 4.420 nan 0.000 0.265 159 P C 0.027 177.329 177.300 0.004 0.000 1.187 159 P CA 0.376 63.455 63.100 -0.035 0.000 0.766 159 P CB 0.147 31.814 31.700 -0.055 0.000 0.820 160 S N 2.528 118.205 115.700 -0.038 0.000 2.499 160 S HA 0.454 4.943 4.470 0.031 0.000 0.279 160 S C -0.312 174.242 174.600 -0.078 0.000 1.219 160 S CA -0.618 57.571 58.200 -0.018 0.000 1.062 160 S CB -0.394 62.783 63.200 -0.038 0.000 0.978 160 S HN 0.218 nan 8.310 nan 0.000 0.489 161 I N 6.410 126.942 120.570 -0.063 0.000 2.389 161 I HA 0.341 4.530 4.170 0.031 0.000 0.288 161 I C -2.257 173.839 176.117 -0.035 0.000 0.999 161 I CA -2.602 58.612 61.300 -0.143 0.000 1.129 161 I CB 1.992 39.770 38.000 -0.370 0.000 1.288 161 I HN 0.448 nan 8.210 nan 0.000 0.444 162 P HA -0.017 nan 4.420 nan 0.000 0.262 162 P C -0.209 177.015 177.300 -0.128 0.000 1.182 162 P CA 0.639 63.582 63.100 -0.262 0.000 0.761 162 P CB 0.091 31.583 31.700 -0.346 0.000 0.795 163 H N -1.174 117.910 119.070 0.024 0.000 3.211 163 H HA -0.184 4.390 4.556 0.030 0.000 0.240 163 H C -0.022 175.039 175.328 -0.444 0.000 1.148 163 H CA 1.073 57.009 56.048 -0.186 0.000 1.160 163 H CB -2.264 27.381 29.762 -0.196 0.000 1.232 163 H HN 0.673 nan 8.280 nan 0.000 0.321 164 H N -0.275 118.769 119.070 -0.044 0.000 2.834 164 H HA 0.746 5.320 4.556 0.030 0.000 0.369 164 H C 0.480 175.873 175.328 0.109 0.000 1.174 164 H CA -0.746 55.335 56.048 0.055 0.000 1.165 164 H CB 1.398 31.266 29.762 0.176 0.000 1.820 164 H HN -0.024 nan 8.280 nan 0.000 0.558 165 R N 1.936 122.592 120.500 0.260 0.000 2.502 165 R HA 0.292 4.651 4.340 0.031 0.000 0.300 165 R C -3.050 173.284 176.300 0.057 0.000 0.984 165 R CA -2.267 53.911 56.100 0.130 0.000 0.882 165 R CB 1.631 31.973 30.300 0.070 0.000 1.180 165 R HN 0.490 nan 8.270 nan 0.000 0.444 166 P HA 0.166 nan 4.420 nan 0.000 0.271 166 P C -0.678 176.564 177.300 -0.097 0.000 1.216 166 P CA 0.000 62.874 63.100 -0.377 0.000 0.771 166 P CB 0.917 32.291 31.700 -0.544 0.000 0.864 167 T N 3.495 118.005 114.554 -0.075 0.000 2.956 167 T HA 0.429 4.797 4.350 0.031 0.000 0.312 167 T C -0.328 174.334 174.700 -0.062 0.000 1.151 167 T CA -0.428 61.639 62.100 -0.055 0.000 1.024 167 T CB 1.020 69.872 68.868 -0.028 0.000 1.140 167 T HN 0.188 nan 8.240 nan 0.000 0.473 168 I N 3.014 123.441 120.570 -0.238 0.000 2.359 168 I HA 0.560 4.748 4.170 0.031 0.000 0.294 168 I C -0.825 174.993 176.117 -0.499 0.000 0.987 168 I CA -0.582 60.577 61.300 -0.234 0.000 1.225 168 I CB 0.904 38.749 38.000 -0.258 0.000 1.366 168 I HN 0.590 nan 8.210 nan 0.000 0.466 169 F N 2.483 122.343 119.950 -0.149 0.000 2.611 169 F HA 0.684 5.229 4.527 0.030 0.000 0.324 169 F C 0.917 176.658 175.800 -0.098 0.000 1.061 169 F CA -0.601 57.314 58.000 -0.141 0.000 0.954 169 F CB 1.681 40.583 39.000 -0.163 0.000 1.301 169 F HN 0.440 nan 8.300 nan 0.000 0.482 170 G N 0.387 109.302 108.800 0.191 0.000 2.547 170 G HA2 0.611 4.589 3.960 0.031 0.000 0.291 170 G HA3 0.611 4.589 3.960 0.031 0.000 0.291 170 G C -0.815 174.255 174.900 0.283 0.000 1.211 170 G CA -0.719 44.507 45.100 0.210 0.000 0.950 170 G HN 0.488 nan 8.290 nan 0.000 0.504 171 R N -0.712 119.877 120.500 0.149 0.000 2.787 171 R HA 0.353 4.711 4.340 0.031 0.000 0.271 171 R C 1.127 177.344 176.300 -0.138 0.000 0.993 171 R CA -0.684 55.458 56.100 0.069 0.000 0.993 171 R CB 1.833 32.153 30.300 0.033 0.000 1.155 171 R HN 0.508 nan 8.270 nan 0.000 0.486 172 S N 0.699 116.307 115.700 -0.155 0.000 2.382 172 S HA -0.125 4.363 4.470 0.031 0.000 0.228 172 S C 1.841 176.331 174.600 -0.183 0.000 1.027 172 S CA 1.514 59.541 58.200 -0.289 0.000 0.991 172 S CB -0.218 62.907 63.200 -0.125 0.000 0.823 172 S HN 0.893 nan 8.310 nan 0.000 0.469 173 G N 1.941 110.691 108.800 -0.083 0.000 2.459 173 G HA2 -0.181 3.797 3.960 0.031 0.000 0.217 173 G HA3 -0.181 3.797 3.960 0.031 0.000 0.217 173 G C 1.329 176.205 174.900 -0.041 0.000 1.183 173 G CA 0.755 45.832 45.100 -0.038 0.000 0.776 173 G HN 0.438 nan 8.290 nan 0.000 0.552 174 L N 0.687 121.888 121.223 -0.035 0.000 2.083 174 L HA -0.037 4.321 4.340 0.031 0.000 0.209 174 L C 3.427 180.271 176.870 -0.043 0.000 1.083 174 L CA 0.855 55.687 54.840 -0.014 0.000 0.752 174 L CB -0.353 41.720 42.059 0.023 0.000 0.899 174 L HN 0.327 nan 8.230 nan 0.000 0.433 175 A N -0.132 122.605 122.820 -0.138 0.000 1.940 175 A HA -0.236 4.102 4.320 0.031 0.000 0.219 175 A C 2.215 179.739 177.584 -0.101 0.000 1.176 175 A CA 1.778 53.710 52.037 -0.176 0.000 0.631 175 A CB -0.461 18.237 19.000 -0.504 0.000 0.814 175 A HN 0.403 nan 8.150 nan 0.000 0.446 176 M N -0.884 118.660 119.600 -0.094 0.000 2.619 176 M HA -0.065 4.434 4.480 0.031 0.000 0.251 176 M C 1.472 177.764 176.300 -0.014 0.000 1.106 176 M CA 0.735 56.007 55.300 -0.048 0.000 1.086 176 M CB -0.099 32.476 32.600 -0.042 0.000 1.465 176 M HN 0.476 nan 8.290 nan 0.000 0.506 177 Q N -0.152 119.644 119.800 -0.006 0.000 2.360 177 Q HA 0.173 4.531 4.340 0.031 0.000 0.202 177 Q C 1.127 177.150 176.000 0.038 0.000 0.915 177 Q CA 0.381 56.193 55.803 0.015 0.000 0.943 177 Q CB 0.598 29.343 28.738 0.013 0.000 1.064 177 Q HN 0.682 nan 8.270 nan 0.000 0.511 178 G N 0.899 109.729 108.800 0.051 0.000 2.157 178 G HA2 -0.188 3.791 3.960 0.031 0.000 0.239 178 G HA3 -0.188 3.791 3.960 0.031 0.000 0.239 178 G C -0.031 174.987 174.900 0.197 0.000 0.982 178 G CA -0.418 44.756 45.100 0.124 0.000 0.650 178 G HN 0.240 nan 8.290 nan 0.000 0.527 179 I N 1.756 122.397 120.570 0.119 0.000 2.307 179 I HA 0.486 4.674 4.170 0.031 0.000 0.289 179 I C 0.582 176.784 176.117 0.143 0.000 1.021 179 I CA -0.853 60.523 61.300 0.127 0.000 1.224 179 I CB 0.838 38.875 38.000 0.062 0.000 1.376 179 I HN 0.020 nan 8.210 nan 0.000 0.470 180 L N 6.231 127.596 121.223 0.236 0.000 2.325 180 L HA 0.602 4.961 4.340 0.031 0.000 0.278 180 L C -0.176 176.797 176.870 0.173 0.000 1.023 180 L CA -1.034 53.941 54.840 0.224 0.000 0.811 180 L CB 2.274 44.507 42.059 0.290 0.000 1.249 180 L HN 0.163 nan 8.230 nan 0.000 0.431 181 V N 2.261 122.261 119.914 0.143 0.000 2.427 181 V HA 0.213 4.351 4.120 0.031 0.000 0.286 181 V C 0.200 176.313 176.094 0.032 0.000 1.034 181 V CA -0.760 61.583 62.300 0.072 0.000 0.893 181 V CB 1.597 33.438 31.823 0.029 0.000 0.982 181 V HN 0.628 nan 8.190 nan 0.000 0.452 182 K N 6.374 126.768 120.400 -0.009 0.000 2.316 182 K HA 0.316 4.654 4.320 0.031 0.000 0.289 182 K C -2.476 174.029 176.600 -0.159 0.000 1.070 182 K CA -1.435 54.820 56.287 -0.053 0.000 0.928 182 K CB 0.801 33.276 32.500 -0.041 0.000 1.039 182 K HN 0.380 nan 8.250 nan 0.000 0.480 183 P HA 0.009 nan 4.420 nan 0.000 0.269 183 P C -0.974 176.070 177.300 -0.426 0.000 1.209 183 P CA -0.530 62.265 63.100 -0.509 0.000 0.776 183 P CB 0.444 31.726 31.700 -0.696 0.000 0.876 184 C N 0.840 119.857 119.300 -0.472 0.000 3.307 184 C HA 0.575 5.053 4.460 0.031 0.000 0.333 184 C C -0.734 174.103 174.990 -0.255 0.000 1.291 184 C CA -1.261 57.578 59.018 -0.299 0.000 1.273 184 C CB 1.667 29.278 27.740 -0.215 0.000 1.580 184 C HN 0.372 nan 8.230 nan 0.000 0.481 185 R N 0.899 121.310 120.500 -0.149 0.000 2.543 185 R HA 0.224 4.582 4.340 0.031 0.000 0.277 185 R C -0.644 175.673 176.300 0.028 0.000 1.074 185 R CA -0.320 55.745 56.100 -0.057 0.000 1.076 185 R CB 0.448 30.729 30.300 -0.032 0.000 0.993 185 R HN 0.885 nan 8.270 nan 0.000 0.459 186 W N 5.426 126.647 121.300 -0.132 0.000 2.309 186 W HA 0.273 4.952 4.660 0.032 0.000 0.332 186 W C -0.416 176.058 176.519 -0.075 0.000 0.962 186 W CA -1.146 56.135 57.345 -0.106 0.000 1.497 186 W CB 0.097 29.480 29.460 -0.129 0.000 1.308 186 W HN 0.479 nan 8.180 nan 0.000 0.384 187 R N 2.535 123.201 120.500 0.277 0.000 2.546 187 R HA 0.268 4.626 4.340 0.031 0.000 0.266 187 R C 1.830 178.236 176.300 0.178 0.000 1.086 187 R CA -0.713 55.477 56.100 0.150 0.000 1.160 187 R CB 1.083 31.430 30.300 0.078 0.000 1.138 187 R HN 0.347 nan 8.270 nan 0.000 0.567 188 R N 1.010 121.559 120.500 0.083 0.000 2.103 188 R HA -0.154 4.204 4.340 0.031 0.000 0.242 188 R C 1.691 178.050 176.300 0.098 0.000 1.142 188 R CA 2.117 58.254 56.100 0.061 0.000 0.960 188 R CB -0.692 29.624 30.300 0.026 0.000 0.858 188 R HN 0.877 nan 8.270 nan 0.000 0.439 189 G N -0.621 108.234 108.800 0.091 0.000 2.625 189 G HA2 0.199 4.178 3.960 0.031 0.000 0.214 189 G HA3 0.199 4.178 3.960 0.031 0.000 0.214 189 G C 0.355 175.320 174.900 0.108 0.000 1.132 189 G CA 0.641 45.789 45.100 0.080 0.000 0.782 189 G HN 0.741 nan 8.290 nan 0.000 0.538 190 G N -2.380 106.532 108.800 0.186 0.000 2.440 190 G HA2 0.291 4.269 3.960 0.031 0.000 0.684 190 G HA3 0.291 4.269 3.960 0.031 0.000 0.684 190 G C -1.385 173.523 174.900 0.014 0.000 1.309 190 G CA -0.231 44.968 45.100 0.165 0.000 0.931 190 G HN 1.051 nan 8.290 nan 0.000 0.612 191 V N 0.428 120.198 119.914 -0.240 0.000 2.709 191 V HA 0.678 4.816 4.120 0.031 0.000 0.308 191 V C -1.317 174.612 176.094 -0.275 0.000 1.062 191 V CA -0.928 61.179 62.300 -0.321 0.000 0.901 191 V CB 2.046 33.516 31.823 -0.589 0.000 1.003 191 V HN 0.780 nan 8.190 nan 0.000 0.425 192 D N 5.379 125.673 120.400 -0.177 0.000 2.359 192 D HA 0.372 5.030 4.640 0.031 0.000 0.230 192 D C -0.316 175.905 176.300 -0.132 0.000 1.118 192 D CA 0.127 54.046 54.000 -0.135 0.000 0.844 192 D CB 1.809 42.554 40.800 -0.091 0.000 1.059 192 D HN 0.328 nan 8.370 nan 0.000 0.493 193 V N 2.198 122.046 119.914 -0.110 0.000 2.383 193 V HA 0.248 4.387 4.120 0.031 0.000 0.275 193 V C 0.448 176.535 176.094 -0.012 0.000 1.036 193 V CA -0.424 61.838 62.300 -0.064 0.000 0.889 193 V CB 1.469 33.302 31.823 0.016 0.000 0.985 193 V HN 0.398 nan 8.190 nan 0.000 0.459 194 S N 6.323 122.008 115.700 -0.026 0.000 2.437 194 S HA 0.654 5.142 4.470 0.031 0.000 0.305 194 S C -0.645 173.961 174.600 0.011 0.000 1.109 194 S CA -0.572 57.618 58.200 -0.018 0.000 1.099 194 S CB 0.923 64.101 63.200 -0.037 0.000 1.004 194 S HN 0.388 nan 8.310 nan 0.000 0.475 195 L N 3.389 124.620 121.223 0.013 0.000 2.322 195 L HA 0.570 4.928 4.340 0.031 0.000 0.281 195 L C 0.360 177.212 176.870 -0.030 0.000 1.014 195 L CA -0.248 54.609 54.840 0.028 0.000 0.815 195 L CB 0.875 42.961 42.059 0.045 0.000 1.247 195 L HN 0.526 nan 8.230 nan 0.000 0.421 196 T N 2.241 116.777 114.554 -0.030 0.000 2.807 196 T HA 0.329 4.697 4.350 0.031 0.000 0.279 196 T C -0.040 174.538 174.700 -0.203 0.000 0.993 196 T CA -0.544 61.436 62.100 -0.201 0.000 0.970 196 T CB 1.595 70.243 68.868 -0.366 0.000 0.950 196 T HN 0.397 nan 8.240 nan 0.000 0.441 197 N N 2.055 120.600 118.700 -0.259 0.000 2.485 197 N HA 0.281 5.040 4.740 0.031 0.000 0.243 197 N C -0.445 174.959 175.510 -0.176 0.000 0.987 197 N CA -0.934 52.044 53.050 -0.119 0.000 0.940 197 N CB 0.124 38.563 38.487 -0.080 0.000 1.122 197 N HN 0.458 nan 8.380 nan 0.000 0.509 198 F N 0.582 120.540 119.950 0.015 0.000 2.765 198 F HA 0.168 4.707 4.527 0.019 0.000 0.302 198 F C 1.600 177.511 175.800 0.186 0.000 1.111 198 F CA -0.340 57.680 58.000 0.034 0.000 1.359 198 F CB -0.043 38.944 39.000 -0.022 0.000 1.097 198 F HN 0.343 nan 8.300 nan 0.000 0.577 199 S N -0.479 115.378 115.700 0.261 0.000 2.713 199 S HA 0.154 4.642 4.470 0.031 0.000 0.277 199 S C 0.838 175.494 174.600 0.094 0.000 1.168 199 S CA -0.300 57.995 58.200 0.157 0.000 0.994 199 S CB 1.030 64.282 63.200 0.087 0.000 1.054 199 S HN 0.262 nan 8.310 nan 0.000 0.555 200 D N -0.841 119.575 120.400 0.026 0.000 2.340 200 D HA 0.056 4.714 4.640 0.031 0.000 0.217 200 D C 0.330 176.624 176.300 -0.010 0.000 1.081 200 D CA -0.097 53.890 54.000 -0.022 0.000 0.842 200 D CB -0.328 40.450 40.800 -0.036 0.000 0.934 200 D HN 0.764 nan 8.370 nan 0.000 0.511 201 Q N -0.586 119.209 119.800 -0.007 0.000 2.377 201 Q HA 0.506 4.865 4.340 0.031 0.000 0.271 201 Q C -0.842 175.103 176.000 -0.091 0.000 1.077 201 Q CA -0.877 54.910 55.803 -0.026 0.000 0.820 201 Q CB 1.176 29.909 28.738 -0.009 0.000 1.347 201 Q HN -0.260 nan 8.270 nan 0.000 0.444 202 T N 1.652 116.114 114.554 -0.152 0.000 2.834 202 T HA 0.237 4.605 4.350 0.031 0.000 0.298 202 T C -0.222 174.189 174.700 -0.483 0.000 0.966 202 T CA -0.301 61.546 62.100 -0.421 0.000 1.141 202 T CB 0.433 68.965 68.868 -0.560 0.000 0.905 202 T HN 0.375 nan 8.240 nan 0.000 0.535 203 V N 4.964 124.553 119.914 -0.541 0.000 2.370 203 V HA 0.417 4.555 4.120 0.031 0.000 0.283 203 V C -0.483 175.284 176.094 -0.546 0.000 1.023 203 V CA -0.818 61.258 62.300 -0.372 0.000 0.857 203 V CB 0.728 32.442 31.823 -0.182 0.000 0.985 203 V HN 0.766 nan 8.190 nan 0.000 0.443 204 F N 5.458 125.329 119.950 -0.132 0.000 2.361 204 F HA 0.545 5.092 4.527 0.033 0.000 0.364 204 F C 0.131 175.879 175.800 -0.087 0.000 1.120 204 F CA -0.437 57.486 58.000 -0.128 0.000 1.102 204 F CB 1.019 39.954 39.000 -0.110 0.000 1.183 204 F HN 0.195 nan 8.300 nan 0.000 0.476 205 L N 4.762 126.004 121.223 0.031 0.000 2.287 205 L HA 0.394 4.752 4.340 0.031 0.000 0.287 205 L C -0.045 176.823 176.870 -0.004 0.000 1.022 205 L CA -0.652 54.193 54.840 0.007 0.000 0.814 205 L CB 0.849 42.882 42.059 -0.043 0.000 1.217 205 L HN 0.574 nan 8.230 nan 0.000 0.420 206 N N 2.861 121.569 118.700 0.013 0.000 2.513 206 N HA 0.118 4.876 4.740 0.031 0.000 0.274 206 N C -0.165 175.309 175.510 -0.059 0.000 1.189 206 N CA -0.520 52.525 53.050 -0.008 0.000 0.975 206 N CB 1.514 40.017 38.487 0.027 0.000 1.157 206 N HN 0.499 nan 8.380 nan 0.000 0.465 207 K N 1.110 121.429 120.400 -0.134 0.000 2.569 207 K HA -0.203 4.136 4.320 0.031 0.000 0.280 207 K C -0.258 176.215 176.600 -0.212 0.000 0.984 207 K CA 0.892 56.990 56.287 -0.315 0.000 1.064 207 K CB 0.070 32.272 32.500 -0.498 0.000 0.866 207 K HN 0.659 nan 8.250 nan 0.000 0.492 208 Y N -1.480 118.829 120.300 0.014 0.000 4.766 208 Y HA -0.335 4.234 4.550 0.031 0.000 0.289 208 Y C 0.674 176.614 175.900 0.066 0.000 0.965 208 Y CA 0.737 58.864 58.100 0.045 0.000 1.738 208 Y CB -1.178 37.304 38.460 0.037 0.000 1.062 208 Y HN 0.631 nan 8.280 nan 0.000 0.440 209 R N 3.147 123.743 120.500 0.161 0.000 2.570 209 R HA 0.174 4.532 4.340 0.031 0.000 0.277 209 R C 0.066 176.490 176.300 0.208 0.000 1.039 209 R CA -0.145 56.045 56.100 0.150 0.000 1.065 209 R CB 0.420 30.780 30.300 0.101 0.000 0.964 209 R HN 0.215 nan 8.270 nan 0.000 0.428 210 R N 3.765 124.380 120.500 0.191 0.000 2.570 210 R HA -0.025 4.333 4.340 0.031 0.000 0.277 210 R C 0.552 177.008 176.300 0.260 0.000 1.039 210 R CA 0.488 56.709 56.100 0.202 0.000 1.065 210 R CB 0.235 30.608 30.300 0.123 0.000 0.964 210 R HN 0.691 nan 8.270 nan 0.000 0.428 211 F N -0.213 119.756 119.950 0.032 0.000 2.880 211 F HA 0.320 4.864 4.527 0.029 0.000 0.346 211 F C -0.008 175.804 175.800 0.020 0.000 1.054 211 F CA -0.783 57.226 58.000 0.015 0.000 1.151 211 F CB 0.453 39.449 39.000 -0.007 0.000 1.066 211 F HN 0.524 nan 8.300 nan 0.000 0.566 212 C N 0.624 119.591 119.300 -0.555 0.000 3.284 212 C HA 0.733 5.211 4.460 0.031 0.000 0.348 212 C C -1.595 173.245 174.990 -0.250 0.000 1.448 212 C CA -0.706 58.046 59.018 -0.444 0.000 1.223 212 C CB 1.220 28.523 27.740 -0.728 0.000 1.588 212 C HN 0.703 nan 8.230 nan 0.000 0.451 213 Q N 1.019 120.748 119.800 -0.118 0.000 2.397 213 Q HA 0.775 5.133 4.340 0.031 0.000 0.275 213 Q C -1.595 174.425 176.000 0.034 0.000 1.090 213 Q CA -0.717 55.076 55.803 -0.016 0.000 0.809 213 Q CB 2.129 30.886 28.738 0.031 0.000 1.362 213 Q HN 0.942 nan 8.270 nan 0.000 0.431 214 L N 2.335 123.596 121.223 0.063 0.000 2.275 214 L HA 0.591 4.949 4.340 0.031 0.000 0.288 214 L C -1.544 175.367 176.870 0.069 0.000 1.046 214 L CA -0.365 54.519 54.840 0.073 0.000 0.805 214 L CB 1.683 43.792 42.059 0.083 0.000 1.193 214 L HN 0.623 nan 8.230 nan 0.000 0.426 215 V N 5.912 125.867 119.914 0.068 0.000 2.487 215 V HA 0.340 4.478 4.120 0.031 0.000 0.298 215 V C -0.995 175.146 176.094 0.078 0.000 1.028 215 V CA -0.467 61.909 62.300 0.127 0.000 0.860 215 V CB 1.468 33.356 31.823 0.109 0.000 0.991 215 V HN 0.558 nan 8.190 nan 0.000 0.427 216 Y N 5.019 125.455 120.300 0.227 0.000 2.594 216 Y HA 0.469 5.038 4.550 0.032 0.000 0.342 216 Y C 0.370 176.521 175.900 0.418 0.000 1.010 216 Y CA -0.336 57.919 58.100 0.259 0.000 1.270 216 Y CB 0.636 39.204 38.460 0.180 0.000 1.125 216 Y HN 0.439 nan 8.280 nan 0.000 0.513 217 L N 3.736 125.219 121.223 0.432 0.000 2.397 217 L HA 0.146 4.504 4.340 0.031 0.000 0.271 217 L C 0.897 178.044 176.870 0.461 0.000 1.148 217 L CA -0.488 54.636 54.840 0.473 0.000 0.825 217 L CB 0.416 42.653 42.059 0.298 0.000 1.117 217 L HN 0.571 nan 8.230 nan 0.000 0.456 218 H N 4.021 123.328 119.070 0.395 0.000 3.001 218 H HA -0.055 4.519 4.556 0.030 0.000 0.334 218 H C 0.749 176.059 175.328 -0.030 0.000 1.034 218 H CA 0.466 56.436 56.048 -0.130 0.000 1.420 218 H CB 1.047 30.733 29.762 -0.127 0.000 1.405 218 H HN 0.653 nan 8.280 nan 0.000 0.593 219 K N 4.275 124.394 120.400 -0.467 0.000 2.211 219 K HA -0.218 4.121 4.320 0.031 0.000 0.204 219 K C 1.757 178.355 176.600 -0.003 0.000 1.047 219 K CA 1.580 57.773 56.287 -0.156 0.000 0.935 219 K CB -0.324 32.067 32.500 -0.182 0.000 0.728 219 K HN 0.675 nan 8.250 nan 0.000 0.452 220 H N 0.670 119.764 119.070 0.040 0.000 2.489 220 H HA -0.115 4.460 4.556 0.032 0.000 0.293 220 H C 0.805 176.021 175.328 -0.188 0.000 1.066 220 H CA 1.176 57.170 56.048 -0.090 0.000 1.305 220 H CB 0.129 29.778 29.762 -0.187 0.000 1.386 220 H HN 0.420 nan 8.280 nan 0.000 0.551 221 H N -0.245 118.856 119.070 0.051 0.000 2.539 221 H HA 0.189 4.763 4.556 0.030 0.000 0.267 221 H C 0.212 175.516 175.328 -0.039 0.000 0.982 221 H CA 0.168 56.197 56.048 -0.032 0.000 1.146 221 H CB 0.375 30.280 29.762 0.238 0.000 1.382 221 H HN 0.250 nan 8.280 nan 0.000 0.577 222 L N 0.426 121.661 121.223 0.021 0.000 2.356 222 L HA 0.402 4.761 4.340 0.031 0.000 0.277 222 L C 0.196 177.022 176.870 -0.073 0.000 0.996 222 L CA -0.347 54.492 54.840 -0.002 0.000 0.822 222 L CB 2.533 44.607 42.059 0.025 0.000 1.256 222 L HN -0.105 nan 8.230 nan 0.000 0.413 223 T N -0.742 113.752 114.554 -0.099 0.000 2.883 223 T HA 0.300 4.668 4.350 0.031 0.000 0.301 223 T C 0.545 175.151 174.700 -0.155 0.000 1.158 223 T CA -0.001 62.042 62.100 -0.094 0.000 1.007 223 T CB 1.764 70.590 68.868 -0.071 0.000 1.186 223 T HN 0.624 nan 8.240 nan 0.000 0.499 224 S N 1.270 116.836 115.700 -0.224 0.000 2.535 224 S HA 0.338 4.826 4.470 0.031 0.000 0.214 224 S C 0.136 174.509 174.600 -0.377 0.000 0.980 224 S CA -0.330 57.665 58.200 -0.341 0.000 0.907 224 S CB -0.367 62.583 63.200 -0.417 0.000 0.790 224 S HN 0.502 nan 8.310 nan 0.000 0.510 225 F N 2.206 122.082 119.950 -0.123 0.000 2.411 225 F HA 0.469 5.015 4.527 0.030 0.000 0.350 225 F C -0.014 175.722 175.800 -0.107 0.000 1.114 225 F CA -1.216 56.753 58.000 -0.052 0.000 1.135 225 F CB 0.450 39.423 39.000 -0.043 0.000 1.120 225 F HN 0.046 nan 8.300 nan 0.000 0.495 226 Y N 2.111 122.506 120.300 0.158 0.000 2.319 226 Y HA 0.450 5.017 4.550 0.028 0.000 0.328 226 Y C 0.547 176.507 175.900 0.101 0.000 1.133 226 Y CA 0.001 58.160 58.100 0.098 0.000 1.265 226 Y CB 1.272 39.777 38.460 0.076 0.000 1.218 226 Y HN 0.657 nan 8.280 nan 0.000 0.508 227 S N 1.537 117.358 115.700 0.202 0.000 2.643 227 S HA 0.349 4.838 4.470 0.031 0.000 0.266 227 S C -2.804 171.853 174.600 0.095 0.000 1.130 227 S CA -1.266 57.026 58.200 0.153 0.000 0.817 227 S CB 1.301 64.599 63.200 0.163 0.000 1.107 227 S HN 0.193 nan 8.310 nan 0.000 0.471 228 P HA 0.126 nan 4.420 nan 0.000 0.239 228 P C 0.487 177.679 177.300 -0.180 0.000 1.184 228 P CA 0.794 63.854 63.100 -0.067 0.000 0.760 228 P CB -0.289 31.305 31.700 -0.178 0.000 0.884 229 H N -1.907 117.094 119.070 -0.114 0.000 2.586 229 H HA 0.269 4.844 4.556 0.031 0.000 0.273 229 H C 0.744 175.309 175.328 -1.272 0.000 0.997 229 H CA 0.334 56.049 56.048 -0.555 0.000 1.177 229 H CB 0.535 30.061 29.762 -0.394 0.000 1.471 229 H HN 0.200 nan 8.280 nan 0.000 0.538 230 S N 0.255 115.600 115.700 -0.591 0.000 2.661 230 S HA 0.459 4.947 4.470 0.031 0.000 0.285 230 S C -1.282 173.352 174.600 0.056 0.000 1.138 230 S CA -0.945 56.971 58.200 -0.472 0.000 0.855 230 S CB 3.688 66.699 63.200 -0.315 0.000 1.136 230 S HN 0.112 nan 8.310 nan 0.000 0.484 231 D N -0.558 119.947 120.400 0.174 0.000 2.970 231 D HA 0.534 5.192 4.640 0.031 0.000 0.230 231 D C 0.184 176.553 176.300 0.115 0.000 1.276 231 D CA -0.447 53.727 54.000 0.290 0.000 0.910 231 D CB 2.108 43.267 40.800 0.598 0.000 1.590 231 D HN 0.662 nan 8.370 nan 0.000 0.551 232 A N 2.272 125.151 122.820 0.098 0.000 2.238 232 A HA 0.278 4.616 4.320 0.031 0.000 0.208 232 A C 1.726 179.349 177.584 0.065 0.000 1.177 232 A CA 1.079 53.142 52.037 0.043 0.000 0.804 232 A CB -0.058 19.021 19.000 0.132 0.000 0.823 232 A HN 0.559 nan 8.150 nan 0.000 0.482 233 G N -0.537 108.330 108.800 0.112 0.000 2.448 233 G HA2 0.024 4.002 3.960 0.031 0.000 0.218 233 G HA3 0.024 4.002 3.960 0.031 0.000 0.218 233 G C 1.330 176.217 174.900 -0.021 0.000 1.135 233 G CA 1.175 46.345 45.100 0.116 0.000 0.784 233 G HN 0.270 nan 8.290 nan 0.000 0.543 234 V N 0.417 120.211 119.914 -0.199 0.000 2.239 234 V HA 0.050 4.189 4.120 0.031 0.000 0.242 234 V C 2.245 178.205 176.094 -0.222 0.000 1.038 234 V CA 1.330 63.420 62.300 -0.351 0.000 1.002 234 V CB -0.270 31.170 31.823 -0.638 0.000 0.641 234 V HN 0.258 nan 8.190 nan 0.000 0.449 235 L N -0.529 120.578 121.223 -0.193 0.000 2.906 235 L HA 0.624 4.983 4.340 0.031 0.000 0.255 235 L C 0.715 177.505 176.870 -0.133 0.000 1.166 235 L CA 0.745 55.461 54.840 -0.206 0.000 0.977 235 L CB 0.443 42.377 42.059 -0.208 0.000 1.313 235 L HN 0.518 nan 8.230 nan 0.000 0.549 236 G N 0.481 109.231 108.800 -0.084 0.000 2.655 236 G HA2 -0.148 3.830 3.960 0.031 0.000 0.680 236 G HA3 -0.148 3.830 3.960 0.031 0.000 0.680 236 G C -2.455 172.427 174.900 -0.029 0.000 1.302 236 G CA -0.292 44.782 45.100 -0.043 0.000 0.872 236 G HN -0.088 nan 8.290 nan 0.000 0.540 237 P HA 0.041 nan 4.420 nan 0.000 0.235 237 P C 1.461 178.760 177.300 -0.002 0.000 1.177 237 P CA 0.736 63.863 63.100 0.046 0.000 0.785 237 P CB 0.236 32.000 31.700 0.106 0.000 0.885 238 R N 0.520 121.003 120.500 -0.028 0.000 2.075 238 R HA 0.103 4.461 4.340 0.031 0.000 0.226 238 R C 0.299 176.549 176.300 -0.083 0.000 1.114 238 R CA 0.938 57.009 56.100 -0.048 0.000 0.972 238 R CB 0.046 30.320 30.300 -0.042 0.000 0.869 238 R HN 0.001 nan 8.270 nan 0.000 0.437 239 S N 1.717 117.367 115.700 -0.083 0.000 2.457 239 S HA 0.283 4.771 4.470 0.031 0.000 0.216 239 S C -0.998 173.550 174.600 -0.086 0.000 1.392 239 S CA -0.648 57.502 58.200 -0.083 0.000 1.102 239 S CB 0.864 64.022 63.200 -0.069 0.000 1.114 239 S HN 0.063 nan 8.310 nan 0.000 0.484 240 L N 2.737 123.878 121.223 -0.136 0.000 2.416 240 L HA 0.351 4.709 4.340 0.031 0.000 0.272 240 L C 0.049 176.897 176.870 -0.035 0.000 1.161 240 L CA -0.039 54.715 54.840 -0.143 0.000 0.845 240 L CB -0.203 41.670 42.059 -0.309 0.000 1.119 240 L HN 0.506 nan 8.230 nan 0.000 0.464 241 F N 4.176 124.037 119.950 -0.148 0.000 2.445 241 F HA 0.380 4.924 4.527 0.028 0.000 0.359 241 F C 0.431 176.187 175.800 -0.074 0.000 1.101 241 F CA -0.526 57.414 58.000 -0.099 0.000 1.177 241 F CB 0.278 39.173 39.000 -0.174 0.000 1.110 241 F HN 0.452 nan 8.300 nan 0.000 0.522 242 R N 7.957 128.089 120.500 -0.614 0.000 2.320 242 R HA 0.306 4.664 4.340 0.031 0.000 0.319 242 R C -1.194 174.638 176.300 -0.781 0.000 0.969 242 R CA -0.766 54.859 56.100 -0.792 0.000 0.857 242 R CB 0.437 30.395 30.300 -0.571 0.000 1.160 242 R HN 0.782 nan 8.270 nan 0.000 0.491 243 W N 3.402 124.298 121.300 -0.673 0.000 2.129 243 W HA 0.558 5.234 4.660 0.027 0.000 0.349 243 W C -0.204 176.394 176.519 0.133 0.000 1.279 243 W CA -0.840 56.277 57.345 -0.380 0.000 1.306 243 W CB 0.267 29.663 29.460 -0.107 0.000 1.140 243 W HN 0.540 nan 8.180 nan 0.000 0.613 244 A N 1.453 124.591 122.820 0.530 0.000 2.483 244 A HA 0.290 4.628 4.320 0.031 0.000 0.238 244 A C 0.258 178.087 177.584 0.409 0.000 1.070 244 A CA -0.343 52.007 52.037 0.521 0.000 0.770 244 A CB -0.113 19.224 19.000 0.563 0.000 1.008 244 A HN 0.619 nan 8.150 nan 0.000 0.497 245 S N 1.225 117.092 115.700 0.279 0.000 4.087 245 S HA 0.271 4.759 4.470 0.031 0.000 0.213 245 S C -0.174 174.524 174.600 0.163 0.000 1.415 245 S CA -0.416 57.921 58.200 0.230 0.000 0.893 245 S CB -0.995 62.289 63.200 0.141 0.000 1.529 245 S HN 0.645 nan 8.310 nan 0.000 0.457 246 c N 1.525 120.217 118.600 0.153 0.000 2.349 246 c HA 0.682 5.270 4.570 0.031 0.000 0.361 246 c C 0.976 175.099 174.090 0.055 0.000 1.189 246 c CA -0.883 55.465 56.329 0.031 0.000 2.155 246 c CB 1.115 43.548 42.510 -0.128 0.000 2.336 246 c HN 0.463 nan 8.230 nan 0.000 0.540 247 T N 1.292 115.883 114.554 0.061 0.000 2.824 247 T HA 0.470 4.838 4.350 0.031 0.000 0.280 247 T C -0.645 174.019 174.700 -0.060 0.000 0.995 247 T CA 0.020 62.167 62.100 0.079 0.000 1.009 247 T CB 0.369 69.312 68.868 0.126 0.000 0.955 247 T HN 0.349 nan 8.240 nan 0.000 0.452 248 F N 2.369 122.318 119.950 -0.001 0.000 2.427 248 F HA 0.312 4.858 4.527 0.031 0.000 0.352 248 F C 1.022 176.859 175.800 0.062 0.000 1.100 248 F CA -0.428 57.598 58.000 0.043 0.000 1.191 248 F CB 0.765 39.719 39.000 -0.077 0.000 1.128 248 F HN 0.477 nan 8.300 nan 0.000 0.533 249 E N 3.825 124.177 120.200 0.253 0.000 2.185 249 E HA 0.132 4.500 4.350 0.031 0.000 0.261 249 E C -0.973 175.672 176.600 0.075 0.000 0.879 249 E CA -0.638 55.806 56.400 0.073 0.000 0.756 249 E CB 0.987 30.624 29.700 -0.106 0.000 1.152 249 E HN 0.670 nan 8.360 nan 0.000 0.416 250 E N 3.510 123.655 120.200 -0.093 0.000 2.299 250 E HA 0.147 4.515 4.350 0.031 0.000 0.272 250 E C -1.062 175.389 176.600 -0.249 0.000 1.043 250 E CA -0.216 55.893 56.400 -0.486 0.000 0.895 250 E CB 0.843 30.301 29.700 -0.403 0.000 1.011 250 E HN 0.234 nan 8.360 nan 0.000 0.432 251 V N 7.875 127.638 119.914 -0.250 0.000 2.320 251 V HA 0.154 4.292 4.120 0.031 0.000 0.268 251 V C -1.879 174.135 176.094 -0.133 0.000 1.021 251 V CA -1.276 60.949 62.300 -0.126 0.000 0.813 251 V CB 1.075 32.864 31.823 -0.057 0.000 1.054 251 V HN 0.698 nan 8.190 nan 0.000 0.444 252 P HA -0.181 nan 4.420 nan 0.000 0.217 252 P C 1.847 179.076 177.300 -0.117 0.000 1.148 252 P CA 1.768 64.798 63.100 -0.117 0.000 0.828 252 P CB 0.197 31.840 31.700 -0.094 0.000 0.783 253 S N -1.245 114.395 115.700 -0.101 0.000 2.500 253 S HA -0.085 4.404 4.470 0.031 0.000 0.239 253 S C 1.732 176.251 174.600 -0.135 0.000 0.989 253 S CA 0.761 58.898 58.200 -0.105 0.000 0.951 253 S CB -1.471 61.684 63.200 -0.075 0.000 0.759 253 S HN 0.126 nan 8.310 nan 0.000 0.523 254 L N 0.892 122.036 121.223 -0.132 0.000 2.376 254 L HA 0.200 4.558 4.340 0.031 0.000 0.219 254 L C 1.558 178.186 176.870 -0.404 0.000 1.133 254 L CA 0.298 55.049 54.840 -0.147 0.000 0.816 254 L CB -0.777 41.272 42.059 -0.016 0.000 0.933 254 L HN 0.390 nan 8.230 nan 0.000 0.449 255 A N 0.760 123.301 122.820 -0.464 0.000 2.450 255 A HA 0.456 4.794 4.320 0.031 0.000 0.255 255 A C 0.223 177.381 177.584 -0.709 0.000 1.096 255 A CA 0.095 51.627 52.037 -0.842 0.000 0.778 255 A CB 0.343 19.131 19.000 -0.353 0.000 1.031 255 A HN 0.067 nan 8.150 nan 0.000 0.494 256 M N 0.000 119.039 119.600 -0.935 0.000 2.572 256 M HA 0.000 4.498 4.480 0.031 0.000 0.227 256 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 256 M CB 0.000 32.455 32.600 -0.241 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411