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 2dz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNAVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 1.508 122.728 121.223 -0.005 0.000 2.341 2 L HA 0.434 4.773 4.340 -0.002 0.000 0.214 2 L C 1.458 178.346 176.870 0.030 0.000 1.115 2 L CA 0.965 55.811 54.840 0.011 0.000 0.820 2 L CB -0.468 41.608 42.059 0.029 0.000 0.944 2 L HN 0.855 nan 8.230 nan 0.000 0.452 3 G N 1.530 110.346 108.800 0.026 0.000 2.341 3 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.292 3 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.292 3 G C 0.247 175.169 174.900 0.037 0.000 1.021 3 G CA -0.076 45.040 45.100 0.027 0.000 0.905 3 G HN 0.242 nan 8.290 nan 0.000 0.508 4 L N -0.720 120.534 121.223 0.052 0.000 2.485 4 L HA 0.167 4.506 4.340 -0.002 0.000 0.275 4 L C 1.345 178.237 176.870 0.036 0.000 1.207 4 L CA -0.000 54.873 54.840 0.056 0.000 0.855 4 L CB 0.421 42.526 42.059 0.076 0.000 1.114 4 L HN -0.007 nan 8.230 nan 0.000 0.485 5 K N 0.993 121.409 120.400 0.027 0.000 2.397 5 K HA 0.126 4.445 4.320 -0.002 0.000 0.202 5 K C 0.556 177.167 176.600 0.019 0.000 1.022 5 K CA -0.011 56.289 56.287 0.021 0.000 1.141 5 K CB -0.089 32.420 32.500 0.016 0.000 0.857 5 K HN 0.732 nan 8.250 nan 0.000 0.514 6 T N -2.176 112.390 114.554 0.019 0.000 2.828 6 T HA 0.237 4.586 4.350 -0.002 0.000 0.290 6 T C 1.343 176.061 174.700 0.031 0.000 1.019 6 T CA -0.416 61.696 62.100 0.021 0.000 1.031 6 T CB 1.502 70.377 68.868 0.011 0.000 1.001 6 T HN -0.113 nan 8.240 nan 0.000 0.531 7 S N 0.265 115.990 115.700 0.041 0.000 2.371 7 S HA 0.200 4.669 4.470 -0.002 0.000 0.219 7 S C 1.650 176.286 174.600 0.061 0.000 1.040 7 S CA 0.214 58.443 58.200 0.047 0.000 0.958 7 S CB -0.293 62.936 63.200 0.048 0.000 0.860 7 S HN 0.700 nan 8.310 nan 0.000 0.487 8 I N 0.241 120.861 120.570 0.084 0.000 3.534 8 I HA 0.256 4.425 4.170 -0.002 0.000 0.251 8 I C -0.159 175.994 176.117 0.059 0.000 1.136 8 I CA 0.085 61.444 61.300 0.098 0.000 1.475 8 I CB 0.133 38.248 38.000 0.192 0.000 1.526 8 I HN 0.041 nan 8.210 nan 0.000 0.454 9 I N 2.779 123.377 120.570 0.046 0.000 2.576 9 I HA 0.103 4.272 4.170 -0.002 0.000 0.288 9 I C 0.991 177.103 176.117 -0.010 0.000 1.126 9 I CA 0.763 62.052 61.300 -0.018 0.000 1.362 9 I CB -0.053 37.911 38.000 -0.061 0.000 1.419 9 I HN 0.591 nan 8.210 nan 0.000 0.533 10 G N 5.111 113.919 108.800 0.014 0.000 2.192 10 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.193 10 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.193 10 G C 1.097 176.034 174.900 0.062 0.000 0.999 10 G CA -0.275 44.855 45.100 0.050 0.000 0.659 10 G HN 0.605 nan 8.290 nan 0.000 0.503 11 R N -0.245 120.283 120.500 0.047 0.000 2.117 11 R HA -0.005 4.335 4.340 -0.002 0.000 0.243 11 R C 1.126 177.456 176.300 0.051 0.000 1.143 11 R CA 1.411 57.539 56.100 0.046 0.000 0.968 11 R CB -0.032 30.293 30.300 0.041 0.000 0.863 11 R HN 0.415 nan 8.270 nan 0.000 0.444 12 R N -0.666 119.869 120.500 0.057 0.000 2.698 12 R HA 0.447 4.786 4.340 -0.002 0.000 0.275 12 R C -1.575 174.778 176.300 0.089 0.000 1.001 12 R CA -0.697 55.441 56.100 0.063 0.000 0.896 12 R CB 2.917 33.248 30.300 0.052 0.000 1.218 12 R HN -0.168 nan 8.270 nan 0.000 0.462 13 V N 3.767 123.737 119.914 0.093 0.000 2.623 13 V HA 0.481 4.600 4.120 -0.002 0.000 0.304 13 V C -0.500 175.644 176.094 0.084 0.000 1.054 13 V CA -0.669 61.705 62.300 0.123 0.000 0.882 13 V CB 2.188 34.102 31.823 0.152 0.000 1.002 13 V HN 0.607 nan 8.190 nan 0.000 0.424 14 I N 5.158 125.789 120.570 0.102 0.000 2.354 14 I HA 0.382 4.551 4.170 -0.002 0.000 0.286 14 I C -0.969 175.171 176.117 0.038 0.000 1.007 14 I CA -0.644 60.668 61.300 0.019 0.000 1.167 14 I CB 1.145 39.174 38.000 0.047 0.000 1.320 14 I HN 0.688 nan 8.210 nan 0.000 0.458 15 Y N 7.826 128.017 120.300 -0.183 0.000 2.323 15 Y HA 0.611 5.160 4.550 -0.000 0.000 0.331 15 Y C -1.559 174.179 175.900 -0.270 0.000 1.092 15 Y CA -0.676 57.349 58.100 -0.125 0.000 1.150 15 Y CB 0.941 39.312 38.460 -0.150 0.000 1.200 15 Y HN 0.301 nan 8.280 nan 0.000 0.472 16 F N 4.491 123.837 119.950 -1.005 0.000 2.529 16 F HA 0.346 4.872 4.527 -0.001 0.000 0.320 16 F C 0.977 176.162 175.800 -1.025 0.000 1.118 16 F CA -0.716 56.763 58.000 -0.867 0.000 0.915 16 F CB 2.277 40.991 39.000 -0.477 0.000 1.161 16 F HN 0.597 nan 8.300 nan 0.000 0.445 17 Q N 0.821 120.285 119.800 -0.560 0.000 2.124 17 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 17 Q C 0.121 176.075 176.000 -0.076 0.000 0.977 17 Q CA 1.419 57.088 55.803 -0.223 0.000 0.850 17 Q CB 0.368 29.080 28.738 -0.043 0.000 0.901 17 Q HN 0.667 nan 8.270 nan 0.000 0.429 18 E N -0.514 119.661 120.200 -0.043 0.000 2.343 18 E HA 0.587 4.936 4.350 -0.002 0.000 0.278 18 E C -1.818 174.748 176.600 -0.057 0.000 0.910 18 E CA -0.379 56.007 56.400 -0.024 0.000 0.757 18 E CB 1.776 31.471 29.700 -0.009 0.000 1.218 18 E HN 0.071 nan 8.360 nan 0.000 0.435 19 I N 1.659 122.150 120.570 -0.133 0.000 3.066 19 I HA 0.218 4.387 4.170 -0.002 0.000 0.307 19 I C 1.045 177.057 176.117 -0.175 0.000 1.366 19 I CA -0.307 60.837 61.300 -0.260 0.000 0.972 19 I CB 2.228 39.859 38.000 -0.614 0.000 1.307 19 I HN 0.833 nan 8.210 nan 0.000 0.470 20 T N 0.539 115.002 114.554 -0.151 0.000 2.698 20 T HA 0.035 4.384 4.350 -0.002 0.000 0.260 20 T C 0.655 175.296 174.700 -0.098 0.000 1.044 20 T CA 0.913 62.963 62.100 -0.084 0.000 1.149 20 T CB -0.181 68.667 68.868 -0.033 0.000 0.864 20 T HN 0.499 nan 8.240 nan 0.000 0.419 21 S N 0.187 115.819 115.700 -0.114 0.000 2.592 21 S HA 0.428 4.897 4.470 -0.002 0.000 0.275 21 S C 0.851 175.371 174.600 -0.133 0.000 1.169 21 S CA -0.004 58.112 58.200 -0.140 0.000 0.958 21 S CB 1.499 64.639 63.200 -0.101 0.000 1.095 21 S HN 0.557 nan 8.310 nan 0.000 0.471 22 T N 2.963 117.427 114.554 -0.149 0.000 2.833 22 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 22 T C 1.441 176.134 174.700 -0.010 0.000 1.054 22 T CA 1.629 63.673 62.100 -0.093 0.000 1.135 22 T CB -0.606 68.235 68.868 -0.045 0.000 0.869 22 T HN 0.533 nan 8.240 nan 0.000 0.466 23 N N 1.242 119.900 118.700 -0.070 0.000 2.084 23 N HA -0.054 4.685 4.740 -0.002 0.000 0.190 23 N C 2.086 177.613 175.510 0.030 0.000 1.030 23 N CA 1.247 54.277 53.050 -0.034 0.000 0.849 23 N CB -0.253 38.187 38.487 -0.077 0.000 1.012 23 N HN 0.387 nan 8.380 nan 0.000 0.423 24 E N -0.074 120.163 120.200 0.062 0.000 2.085 24 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 24 E C 1.821 178.447 176.600 0.043 0.000 0.994 24 E CA 0.648 57.094 56.400 0.076 0.000 0.801 24 E CB -0.522 29.242 29.700 0.107 0.000 0.743 24 E HN 0.388 nan 8.360 nan 0.000 0.453 25 F N 1.459 121.363 119.950 -0.078 0.000 2.134 25 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 25 F C 2.265 178.049 175.800 -0.026 0.000 1.097 25 F CA 1.594 59.551 58.000 -0.073 0.000 1.264 25 F CB -0.298 38.600 39.000 -0.170 0.000 1.001 25 F HN -0.008 nan 8.300 nan 0.000 0.479 26 A N 0.046 122.909 122.820 0.072 0.000 1.972 26 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 26 A C 2.226 179.756 177.584 -0.090 0.000 1.169 26 A CA 1.765 53.802 52.037 -0.001 0.000 0.635 26 A CB -0.597 18.430 19.000 0.045 0.000 0.810 26 A HN 0.476 nan 8.150 nan 0.000 0.446 27 K N -0.754 119.602 120.400 -0.072 0.000 2.116 27 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 27 K C 1.932 178.476 176.600 -0.093 0.000 1.052 27 K CA 1.617 57.864 56.287 -0.066 0.000 0.952 27 K CB -0.229 32.249 32.500 -0.035 0.000 0.729 27 K HN 0.671 nan 8.250 nan 0.000 0.446 28 T N -1.764 112.706 114.554 -0.141 0.000 3.107 28 T HA 0.119 4.468 4.350 -0.002 0.000 0.249 28 T C 0.581 175.159 174.700 -0.203 0.000 1.096 28 T CA -0.370 61.643 62.100 -0.145 0.000 1.012 28 T CB 0.218 69.010 68.868 -0.126 0.000 0.977 28 T HN -0.173 nan 8.240 nan 0.000 0.527 29 S N 0.797 116.314 115.700 -0.305 0.000 2.503 29 S HA 0.486 4.955 4.470 -0.002 0.000 0.301 29 S C -1.308 173.214 174.600 -0.130 0.000 1.087 29 S CA -0.850 57.170 58.200 -0.301 0.000 1.042 29 S CB 1.048 63.828 63.200 -0.700 0.000 1.043 29 S HN 0.396 nan 8.310 nan 0.000 0.489 30 Y N 3.658 123.894 120.300 -0.105 0.000 2.480 30 Y HA 0.510 5.059 4.550 -0.002 0.000 0.341 30 Y C -0.967 174.921 175.900 -0.020 0.000 1.031 30 Y CA -0.196 57.875 58.100 -0.049 0.000 1.295 30 Y CB -0.190 38.254 38.460 -0.026 0.000 1.162 30 Y HN 0.481 nan 8.280 nan 0.000 0.523 31 L N 5.942 126.727 121.223 -0.730 0.000 2.422 31 L HA 0.432 4.771 4.340 -0.002 0.000 0.264 31 L C -0.407 176.116 176.870 -0.578 0.000 0.984 31 L CA -1.091 53.456 54.840 -0.488 0.000 0.819 31 L CB 2.332 44.282 42.059 -0.182 0.000 1.330 31 L HN 0.523 nan 8.230 nan 0.000 0.410 32 E N 1.088 121.076 120.200 -0.353 0.000 2.392 32 E HA 0.094 4.443 4.350 -0.002 0.000 0.259 32 E C -0.448 176.084 176.600 -0.113 0.000 1.108 32 E CA -0.495 55.783 56.400 -0.203 0.000 0.916 32 E CB 1.047 30.710 29.700 -0.062 0.000 0.989 32 E HN 0.489 nan 8.360 nan 0.000 0.432 33 E N -0.004 120.164 120.200 -0.054 0.000 2.442 33 E HA 0.007 4.356 4.350 -0.002 0.000 0.262 33 E C 0.607 177.200 176.600 -0.013 0.000 1.004 33 E CA 0.868 57.255 56.400 -0.023 0.000 0.928 33 E CB 0.147 29.870 29.700 0.038 0.000 0.937 33 E HN 0.699 nan 8.360 nan 0.000 0.446 34 G N 3.158 111.932 108.800 -0.044 0.000 2.217 34 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 34 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 34 G C 0.362 175.252 174.900 -0.016 0.000 0.990 34 G CA 0.240 45.320 45.100 -0.033 0.000 0.627 34 G HN 0.644 nan 8.290 nan 0.000 0.522 35 T N 1.312 115.859 114.554 -0.011 0.000 2.928 35 T HA 0.443 4.792 4.350 -0.002 0.000 0.305 35 T C 0.405 175.132 174.700 0.044 0.000 1.035 35 T CA 0.366 62.482 62.100 0.026 0.000 1.145 35 T CB 2.052 70.934 68.868 0.023 0.000 0.963 35 T HN 0.523 nan 8.240 nan 0.000 0.545 36 V N 5.202 125.171 119.914 0.093 0.000 2.459 36 V HA 0.407 4.526 4.120 -0.002 0.000 0.295 36 V C -0.121 176.078 176.094 0.174 0.000 1.029 36 V CA -0.929 61.447 62.300 0.126 0.000 0.874 36 V CB 1.560 33.496 31.823 0.189 0.000 0.985 36 V HN 0.689 nan 8.190 nan 0.000 0.438 37 I N 5.380 126.053 120.570 0.172 0.000 2.339 37 I HA 0.543 4.712 4.170 -0.002 0.000 0.290 37 I C -0.203 176.022 176.117 0.179 0.000 0.994 37 I CA -0.340 61.083 61.300 0.205 0.000 1.191 37 I CB 1.441 39.567 38.000 0.209 0.000 1.343 37 I HN 0.382 nan 8.210 nan 0.000 0.458 38 V N 5.938 125.978 119.914 0.210 0.000 2.925 38 V HA 0.940 5.059 4.120 -0.002 0.000 0.311 38 V C -0.983 175.215 176.094 0.173 0.000 1.104 38 V CA -0.298 62.116 62.300 0.189 0.000 0.954 38 V CB 2.121 34.056 31.823 0.187 0.000 1.022 38 V HN 0.910 nan 8.190 nan 0.000 0.427 39 A N 3.599 126.509 122.820 0.150 0.000 2.515 39 A HA 0.649 4.968 4.320 -0.002 0.000 0.298 39 A C 0.131 177.835 177.584 0.200 0.000 1.059 39 A CA -0.386 51.708 52.037 0.095 0.000 0.698 39 A CB 1.632 20.640 19.000 0.013 0.000 1.289 39 A HN 0.783 nan 8.150 nan 0.000 0.404 40 D N 0.434 120.926 120.400 0.152 0.000 2.144 40 D HA -0.027 4.612 4.640 -0.002 0.000 0.199 40 D C 0.491 176.991 176.300 0.333 0.000 0.984 40 D CA 1.669 55.792 54.000 0.205 0.000 0.834 40 D CB 0.324 41.227 40.800 0.172 0.000 0.955 40 D HN 0.560 nan 8.370 nan 0.000 0.465 41 K N -0.059 120.502 120.400 0.268 0.000 2.527 41 K HA 0.247 4.566 4.320 -0.002 0.000 0.260 41 K C -1.452 175.171 176.600 0.038 0.000 0.937 41 K CA -0.525 55.884 56.287 0.204 0.000 0.826 41 K CB 1.886 34.450 32.500 0.106 0.000 1.359 41 K HN -0.227 nan 8.250 nan 0.000 0.434 42 Q N 1.350 121.079 119.800 -0.118 0.000 2.337 42 Q HA 0.223 4.562 4.340 -0.002 0.000 0.266 42 Q C 0.306 176.219 176.000 -0.144 0.000 1.023 42 Q CA -0.553 55.156 55.803 -0.156 0.000 0.829 42 Q CB 2.221 30.821 28.738 -0.229 0.000 1.306 42 Q HN 0.869 nan 8.270 nan 0.000 0.449 43 T N -1.535 112.958 114.554 -0.101 0.000 3.037 43 T HA 0.204 4.553 4.350 -0.002 0.000 0.252 43 T C 1.001 175.663 174.700 -0.063 0.000 1.073 43 T CA 0.326 62.381 62.100 -0.076 0.000 1.091 43 T CB 0.241 69.079 68.868 -0.051 0.000 0.935 43 T HN 0.505 nan 8.240 nan 0.000 0.488 44 M N 1.940 121.507 119.600 -0.055 0.000 3.004 44 M HA 0.393 4.872 4.480 -0.002 0.000 0.365 44 M C 0.596 176.903 176.300 0.012 0.000 1.317 44 M CA -0.710 54.589 55.300 -0.002 0.000 0.821 44 M CB 1.215 33.834 32.600 0.032 0.000 1.387 44 M HN 0.296 nan 8.290 nan 0.000 0.501 45 G N 1.150 109.907 108.800 -0.072 0.000 2.432 45 G HA2 0.248 4.207 3.960 -0.002 0.000 0.239 45 G HA3 0.248 4.207 3.960 -0.002 0.000 0.239 45 G C -0.505 174.397 174.900 0.003 0.000 1.291 45 G CA -0.012 45.015 45.100 -0.121 0.000 0.863 45 G HN 0.674 nan 8.290 nan 0.000 0.560 46 H N -0.095 118.991 119.070 0.028 0.000 2.980 46 H HA 0.712 5.267 4.556 -0.001 0.000 0.367 46 H C 0.202 175.535 175.328 0.009 0.000 1.206 46 H CA -0.595 55.476 56.048 0.038 0.000 1.126 46 H CB 1.381 31.137 29.762 -0.009 0.000 1.838 46 H HN 0.658 nan 8.280 nan 0.000 0.552 47 G N 0.845 109.768 108.800 0.204 0.000 3.019 47 G HA2 0.360 4.319 3.960 -0.002 0.000 0.152 47 G HA3 0.360 4.319 3.960 -0.002 0.000 0.152 47 G C -0.228 174.717 174.900 0.075 0.000 1.320 47 G CA -1.115 44.038 45.100 0.089 0.000 1.013 47 G HN 0.512 nan 8.290 nan 0.000 0.593 48 R N -0.590 119.926 120.500 0.027 0.000 2.615 48 R HA 0.492 4.831 4.340 -0.002 0.000 0.270 48 R C 0.539 176.837 176.300 -0.003 0.000 1.081 48 R CA -0.227 55.870 56.100 -0.005 0.000 1.154 48 R CB 0.318 30.604 30.300 -0.022 0.000 1.063 48 R HN 0.477 nan 8.270 nan 0.000 0.519 49 L N -0.027 121.175 121.223 -0.036 0.000 7.010 49 L HA -0.437 3.902 4.340 -0.002 0.000 0.053 49 L C 0.277 177.120 176.870 -0.046 0.000 1.604 49 L CA 0.934 55.747 54.840 -0.045 0.000 1.640 49 L CB -0.692 41.352 42.059 -0.025 0.000 2.749 49 L HN 0.804 nan 8.230 nan 0.000 1.088 50 N N 1.377 120.058 118.700 -0.033 0.000 2.455 50 N HA 0.166 4.905 4.740 -0.002 0.000 0.258 50 N C -0.513 174.999 175.510 0.003 0.000 1.158 50 N CA 0.118 53.149 53.050 -0.032 0.000 0.893 50 N CB 0.211 38.678 38.487 -0.034 0.000 1.173 50 N HN 0.285 nan 8.380 nan 0.000 0.503 51 R N 0.946 121.465 120.500 0.032 0.000 2.297 51 R HA 0.230 4.569 4.340 -0.002 0.000 0.308 51 R C 0.316 176.679 176.300 0.106 0.000 1.029 51 R CA -0.435 55.702 56.100 0.062 0.000 0.929 51 R CB 1.714 32.060 30.300 0.078 0.000 1.046 51 R HN 0.039 nan 8.270 nan 0.000 0.461 52 K N 2.760 123.205 120.400 0.075 0.000 2.218 52 K HA 0.078 4.397 4.320 -0.002 0.000 0.276 52 K C -1.000 175.662 176.600 0.103 0.000 1.022 52 K CA -0.425 55.907 56.287 0.075 0.000 0.946 52 K CB 0.893 33.395 32.500 0.004 0.000 1.000 52 K HN 0.589 nan 8.250 nan 0.000 0.468 53 W N 6.255 127.490 121.300 -0.109 0.000 2.318 53 W HA 0.179 4.838 4.660 -0.002 0.000 0.315 53 W C -0.861 175.495 176.519 -0.272 0.000 1.033 53 W CA -0.670 56.572 57.345 -0.171 0.000 1.275 53 W CB 1.049 30.390 29.460 -0.198 0.000 1.250 53 W HN 0.613 nan 8.180 nan 0.000 0.421 54 E N 3.131 122.901 120.200 -0.715 0.000 2.493 54 E HA 0.006 4.355 4.350 -0.002 0.000 0.255 54 E C -0.233 175.835 176.600 -0.886 0.000 0.999 54 E CA 0.612 56.641 56.400 -0.618 0.000 0.934 54 E CB 0.939 30.343 29.700 -0.494 0.000 0.940 54 E HN 0.259 nan 8.360 nan 0.000 0.473 55 S N 5.013 120.275 115.700 -0.730 0.000 2.204 55 S HA 0.241 4.710 4.470 -0.002 0.000 0.178 55 S C -2.236 172.083 174.600 -0.468 0.000 1.493 55 S CA -1.006 56.460 58.200 -1.223 0.000 1.266 55 S CB 0.869 63.286 63.200 -1.305 0.000 1.232 55 S HN 0.364 nan 8.310 nan 0.000 0.406 56 P HA 0.247 nan 4.420 nan 0.000 0.277 56 P C -0.349 177.167 177.300 0.360 0.000 1.271 56 P CA -0.467 62.704 63.100 0.118 0.000 0.795 56 P CB 0.773 32.508 31.700 0.058 0.000 1.101 57 E N -0.702 119.632 120.200 0.223 0.000 2.442 57 E HA 0.261 4.610 4.350 -0.002 0.000 0.262 57 E C 1.018 177.713 176.600 0.158 0.000 1.004 57 E CA 1.057 57.576 56.400 0.199 0.000 0.928 57 E CB -0.316 29.451 29.700 0.111 0.000 0.937 57 E HN 0.824 nan 8.360 nan 0.000 0.446 58 G N 1.975 110.824 108.800 0.082 0.000 2.278 58 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.210 58 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.210 58 G C 0.463 175.288 174.900 -0.126 0.000 1.000 58 G CA -0.329 44.771 45.100 -0.001 0.000 0.635 58 G HN 0.811 nan 8.290 nan 0.000 0.495 59 G N -0.643 108.013 108.800 -0.240 0.000 2.531 59 G HA2 0.688 4.647 3.960 -0.002 0.000 0.313 59 G HA3 0.688 4.647 3.960 -0.002 0.000 0.313 59 G C -0.861 173.223 174.900 -1.360 0.000 1.238 59 G CA -0.511 44.054 45.100 -0.892 0.000 0.994 59 G HN 0.929 nan 8.290 nan 0.000 0.493 60 L N 0.385 120.785 121.223 -1.372 0.000 2.295 60 L HA 0.591 4.930 4.340 -0.002 0.000 0.281 60 L C -1.463 175.046 176.870 -0.602 0.000 1.018 60 L CA -1.234 53.141 54.840 -0.776 0.000 0.841 60 L CB 0.372 42.240 42.059 -0.318 0.000 1.218 60 L HN 0.518 nan 8.230 nan 0.000 0.424 61 W N 7.711 129.065 121.300 0.090 0.000 2.362 61 W HA 0.629 5.288 4.660 -0.001 0.000 0.316 61 W C -0.875 175.663 176.519 0.032 0.000 1.024 61 W CA -1.005 56.371 57.345 0.052 0.000 1.270 61 W CB 0.999 30.493 29.460 0.056 0.000 1.273 61 W HN 0.400 nan 8.180 nan 0.000 0.424 62 L N 0.524 121.857 121.223 0.184 0.000 2.479 62 L HA 0.925 5.264 4.340 -0.002 0.000 0.255 62 L C -0.480 176.417 176.870 0.045 0.000 1.026 62 L CA -1.130 53.785 54.840 0.124 0.000 0.842 62 L CB 1.898 44.054 42.059 0.162 0.000 1.444 62 L HN 0.063 nan 8.230 nan 0.000 0.409 63 S N 0.778 116.503 115.700 0.042 0.000 2.548 63 S HA 0.861 5.330 4.470 -0.002 0.000 0.286 63 S C -0.807 173.794 174.600 0.002 0.000 1.098 63 S CA -0.402 57.796 58.200 -0.004 0.000 0.930 63 S CB 1.572 64.770 63.200 -0.002 0.000 1.070 63 S HN 0.584 nan 8.310 nan 0.000 0.480 64 I N 1.837 122.376 120.570 -0.051 0.000 2.436 64 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 64 I C -0.758 175.298 176.117 -0.103 0.000 1.010 64 I CA -0.956 60.299 61.300 -0.076 0.000 1.098 64 I CB 1.884 39.804 38.000 -0.134 0.000 1.266 64 I HN 0.261 nan 8.210 nan 0.000 0.434 65 V N 7.393 127.256 119.914 -0.085 0.000 2.455 65 V HA 0.352 4.471 4.120 -0.002 0.000 0.273 65 V C 0.117 176.130 176.094 -0.134 0.000 1.045 65 V CA -0.060 62.184 62.300 -0.094 0.000 0.976 65 V CB 0.851 32.627 31.823 -0.079 0.000 0.993 65 V HN 0.448 nan 8.190 nan 0.000 0.475 66 L N 4.438 125.581 121.223 -0.134 0.000 2.354 66 L HA 0.689 5.028 4.340 -0.002 0.000 0.264 66 L C -0.081 176.784 176.870 -0.008 0.000 1.008 66 L CA -0.500 54.256 54.840 -0.140 0.000 0.819 66 L CB 2.508 44.403 42.059 -0.274 0.000 1.339 66 L HN 0.644 nan 8.230 nan 0.000 0.420 67 S N -0.315 115.438 115.700 0.088 0.000 2.204 67 S HA 0.410 4.879 4.470 -0.002 0.000 0.147 67 S C -2.701 172.005 174.600 0.176 0.000 1.711 67 S CA -1.240 57.023 58.200 0.105 0.000 1.274 67 S CB 0.383 63.631 63.200 0.079 0.000 1.257 67 S HN 0.313 nan 8.310 nan 0.000 0.404 68 P HA 0.135 nan 4.420 nan 0.000 0.263 68 P C -0.367 177.023 177.300 0.150 0.000 1.247 68 P CA 0.010 63.270 63.100 0.266 0.000 0.876 68 P CB 0.050 31.960 31.700 0.351 0.000 0.928 69 K N 3.014 123.473 120.400 0.098 0.000 2.737 69 K HA 0.213 4.532 4.320 -0.002 0.000 0.251 69 K C 0.336 176.945 176.600 0.015 0.000 1.280 69 K CA -0.211 56.106 56.287 0.050 0.000 1.219 69 K CB -0.227 32.293 32.500 0.033 0.000 1.587 69 K HN 0.296 nan 8.250 nan 0.000 0.279 70 V N -2.005 117.927 119.914 0.029 0.000 3.102 70 V HA 0.569 4.688 4.120 -0.002 0.000 0.312 70 V C -2.718 173.385 176.094 0.014 0.000 1.135 70 V CA -2.883 59.406 62.300 -0.019 0.000 1.022 70 V CB 1.362 33.136 31.823 -0.081 0.000 1.056 70 V HN 0.138 nan 8.190 nan 0.000 0.436 71 P HA 0.103 nan 4.420 nan 0.000 0.267 71 P C 0.277 177.611 177.300 0.056 0.000 1.195 71 P CA 0.270 63.382 63.100 0.020 0.000 0.773 71 P CB 0.410 32.111 31.700 0.001 0.000 0.837 72 Q N 2.315 122.155 119.800 0.067 0.000 2.224 72 Q HA -0.198 4.141 4.340 -0.002 0.000 0.203 72 Q C 1.795 177.863 176.000 0.114 0.000 0.970 72 Q CA 1.790 57.644 55.803 0.086 0.000 0.865 72 Q CB -0.326 28.459 28.738 0.077 0.000 0.922 72 Q HN 0.486 nan 8.270 nan 0.000 0.445 73 K N -0.836 119.638 120.400 0.123 0.000 2.211 73 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 73 K C 0.817 177.499 176.600 0.138 0.000 1.050 73 K CA 1.566 57.958 56.287 0.175 0.000 0.945 73 K CB 0.036 32.649 32.500 0.189 0.000 0.732 73 K HN 0.123 nan 8.250 nan 0.000 0.451 74 D N 1.382 121.848 120.400 0.109 0.000 2.289 74 D HA -0.000 4.639 4.640 -0.002 0.000 0.207 74 D C 1.970 178.425 176.300 0.259 0.000 0.966 74 D CA 0.511 54.611 54.000 0.168 0.000 0.868 74 D CB 0.066 40.945 40.800 0.132 0.000 0.943 74 D HN 0.224 nan 8.370 nan 0.000 0.514 75 L N 0.859 122.201 121.223 0.198 0.000 2.197 75 L HA -0.162 4.177 4.340 -0.002 0.000 0.215 75 L C -0.588 176.323 176.870 0.068 0.000 1.095 75 L CA 1.202 56.132 54.840 0.149 0.000 0.764 75 L CB -1.665 40.457 42.059 0.106 0.000 0.897 75 L HN 0.001 nan 8.230 nan 0.000 0.436 76 P HA -0.089 nan 4.420 nan 0.000 0.242 76 P C 0.917 178.149 177.300 -0.114 0.000 1.197 76 P CA 1.006 64.106 63.100 -0.001 0.000 0.765 76 P CB 0.049 31.808 31.700 0.099 0.000 0.936 77 K N -0.992 119.404 120.400 -0.007 0.000 2.393 77 K HA 0.117 4.436 4.320 -0.002 0.000 0.193 77 K C 1.501 177.976 176.600 -0.209 0.000 1.026 77 K CA 0.133 56.433 56.287 0.021 0.000 1.064 77 K CB -0.071 32.611 32.500 0.305 0.000 0.833 77 K HN 0.065 nan 8.250 nan 0.000 0.521 78 I N 1.020 121.416 120.570 -0.289 0.000 2.264 78 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 78 I C 2.288 178.230 176.117 -0.291 0.000 1.111 78 I CA 1.180 62.279 61.300 -0.336 0.000 1.382 78 I CB -0.939 36.915 38.000 -0.244 0.000 1.060 78 I HN -0.005 nan 8.210 nan 0.000 0.418 79 V N 1.050 120.743 119.914 -0.370 0.000 2.392 79 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 79 V C 2.460 178.389 176.094 -0.274 0.000 1.059 79 V CA 1.877 63.947 62.300 -0.383 0.000 1.051 79 V CB -0.486 31.011 31.823 -0.544 0.000 0.658 79 V HN 0.161 nan 8.190 nan 0.000 0.455 80 F N -0.023 119.858 119.950 -0.114 0.000 2.234 80 F HA -0.040 4.485 4.527 -0.002 0.000 0.299 80 F C 2.129 177.881 175.800 -0.081 0.000 1.087 80 F CA 1.185 59.139 58.000 -0.076 0.000 1.340 80 F CB -0.953 38.031 39.000 -0.027 0.000 1.031 80 F HN 0.143 nan 8.300 nan 0.000 0.500 81 L N -0.560 120.682 121.223 0.031 0.000 2.046 81 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 81 L C 2.762 179.616 176.870 -0.027 0.000 1.077 81 L CA 1.425 56.252 54.840 -0.023 0.000 0.747 81 L CB -1.431 40.553 42.059 -0.125 0.000 0.896 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 G N -0.431 108.330 108.800 -0.066 0.000 2.404 82 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 82 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 82 G C 1.781 176.661 174.900 -0.033 0.000 1.174 82 G CA 0.788 45.845 45.100 -0.072 0.000 0.780 82 G HN 0.454 nan 8.290 nan 0.000 0.537 83 A N 0.072 122.893 122.820 0.002 0.000 1.898 83 A HA 0.097 4.416 4.320 -0.002 0.000 0.216 83 A C 2.601 180.211 177.584 0.044 0.000 1.181 83 A CA 1.810 53.868 52.037 0.035 0.000 0.620 83 A CB -0.656 18.401 19.000 0.095 0.000 0.819 83 A HN 0.249 nan 8.150 nan 0.000 0.442 84 V N -0.023 119.925 119.914 0.057 0.000 2.358 84 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 84 V C 2.825 178.935 176.094 0.026 0.000 1.047 84 V CA 1.866 64.192 62.300 0.043 0.000 1.035 84 V CB -1.436 30.416 31.823 0.048 0.000 0.658 84 V HN 0.617 nan 8.190 nan 0.000 0.452 85 G N -0.163 108.645 108.800 0.014 0.000 2.469 85 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 85 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 85 G C 1.681 176.582 174.900 0.001 0.000 1.150 85 G CA 1.344 46.444 45.100 0.000 0.000 0.763 85 G HN 0.384 nan 8.290 nan 0.000 0.561 86 V N 0.349 120.262 119.914 -0.002 0.000 2.295 86 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 86 V C 3.037 179.143 176.094 0.019 0.000 1.049 86 V CA 1.478 63.778 62.300 0.001 0.000 1.024 86 V CB -0.398 31.425 31.823 0.000 0.000 0.648 86 V HN 0.250 nan 8.190 nan 0.000 0.447 87 V N 0.096 120.026 119.914 0.026 0.000 2.332 87 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 87 V C 2.430 178.546 176.094 0.038 0.000 1.055 87 V CA 2.305 64.624 62.300 0.032 0.000 1.038 87 V CB -0.682 31.159 31.823 0.031 0.000 0.651 87 V HN 0.659 nan 8.190 nan 0.000 0.450 88 E N -0.533 119.688 120.200 0.035 0.000 2.072 88 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 88 E C 2.290 178.929 176.600 0.065 0.000 0.985 88 E CA 1.685 58.109 56.400 0.040 0.000 0.801 88 E CB -0.336 29.382 29.700 0.030 0.000 0.750 88 E HN 0.538 nan 8.360 nan 0.000 0.452 89 T N 1.664 116.261 114.554 0.071 0.000 2.746 89 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 89 T C 1.955 176.782 174.700 0.212 0.000 1.039 89 T CA 0.817 62.997 62.100 0.133 0.000 1.142 89 T CB -0.174 68.737 68.868 0.071 0.000 0.866 89 T HN 0.070 nan 8.240 nan 0.000 0.444 90 L N 0.557 121.850 121.223 0.117 0.000 2.046 90 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 90 L C 2.610 179.575 176.870 0.157 0.000 1.077 90 L CA 1.220 56.133 54.840 0.121 0.000 0.747 90 L CB -0.433 41.659 42.059 0.055 0.000 0.896 90 L HN 0.159 nan 8.230 nan 0.000 0.432 91 K N 0.736 121.199 120.400 0.105 0.000 2.103 91 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 91 K C 1.879 178.522 176.600 0.071 0.000 1.048 91 K CA 1.468 57.799 56.287 0.073 0.000 0.930 91 K CB -0.061 32.465 32.500 0.043 0.000 0.716 91 K HN 0.287 nan 8.250 nan 0.000 0.444 92 E N -1.103 119.152 120.200 0.092 0.000 2.153 92 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 92 E C 0.715 177.241 176.600 -0.125 0.000 0.988 92 E CA 0.972 57.361 56.400 -0.017 0.000 0.811 92 E CB -0.077 29.612 29.700 -0.018 0.000 0.746 92 E HN 0.299 nan 8.360 nan 0.000 0.466 93 F N 0.201 120.149 119.950 -0.004 0.000 2.660 93 F HA 0.179 4.705 4.527 -0.002 0.000 0.297 93 F C 0.496 176.295 175.800 -0.001 0.000 1.132 93 F CA -0.089 57.910 58.000 -0.002 0.000 1.372 93 F CB 0.291 39.290 39.000 -0.002 0.000 1.003 93 F HN -0.262 nan 8.300 nan 0.000 0.524 94 S N 0.641 116.405 115.700 0.107 0.000 3.635 94 S HA -0.205 4.264 4.470 -0.002 0.000 0.328 94 S C -0.001 174.643 174.600 0.073 0.000 1.135 94 S CA 0.285 58.525 58.200 0.066 0.000 0.942 94 S CB -2.147 61.080 63.200 0.045 0.000 0.930 94 S HN 0.355 nan 8.310 nan 0.000 0.512 95 I N 1.318 121.941 120.570 0.088 0.000 2.433 95 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 95 I C -0.467 175.677 176.117 0.044 0.000 1.001 95 I CA -0.635 60.702 61.300 0.062 0.000 1.119 95 I CB 1.535 39.573 38.000 0.065 0.000 1.289 95 I HN -0.044 nan 8.210 nan 0.000 0.438 96 D N 6.081 126.495 120.400 0.023 0.000 2.456 96 D HA 0.301 4.940 4.640 -0.002 0.000 0.219 96 D C 0.193 176.494 176.300 0.002 0.000 1.126 96 D CA 0.059 54.066 54.000 0.011 0.000 0.890 96 D CB 1.783 42.582 40.800 -0.002 0.000 1.025 96 D HN 0.688 nan 8.370 nan 0.000 0.511 97 G N 2.061 110.869 108.800 0.013 0.000 2.367 97 G HA2 0.492 4.451 3.960 -0.002 0.000 0.314 97 G HA3 0.492 4.451 3.960 -0.002 0.000 0.314 97 G C 0.008 174.912 174.900 0.008 0.000 1.130 97 G CA -0.611 44.496 45.100 0.012 0.000 0.864 97 G HN 0.163 nan 8.290 nan 0.000 0.486 98 R N 1.229 121.731 120.500 0.004 0.000 2.599 98 R HA 0.361 4.700 4.340 -0.002 0.000 0.295 98 R C -0.391 175.936 176.300 0.044 0.000 0.963 98 R CA -0.854 55.252 56.100 0.009 0.000 0.883 98 R CB 2.189 32.473 30.300 -0.028 0.000 1.171 98 R HN 0.479 nan 8.270 nan 0.000 0.450 99 I N 2.147 122.753 120.570 0.061 0.000 2.441 99 I HA 0.154 4.323 4.170 -0.002 0.000 0.287 99 I C 0.782 176.980 176.117 0.135 0.000 1.049 99 I CA 0.050 61.407 61.300 0.095 0.000 1.381 99 I CB 0.645 38.704 38.000 0.099 0.000 1.409 99 I HN 0.188 nan 8.210 nan 0.000 0.523 100 K N 7.085 127.578 120.400 0.155 0.000 2.339 100 K HA 0.160 4.479 4.320 -0.002 0.000 0.264 100 K C -0.886 175.858 176.600 0.241 0.000 0.986 100 K CA -0.665 55.743 56.287 0.202 0.000 0.866 100 K CB 0.897 33.507 32.500 0.184 0.000 1.103 100 K HN 0.541 nan 8.250 nan 0.000 0.441 101 W N 7.795 129.166 121.300 0.118 0.000 2.257 101 W HA 0.017 4.676 4.660 -0.001 0.000 0.337 101 W C -1.755 174.833 176.519 0.116 0.000 1.321 101 W CA -0.936 56.500 57.345 0.152 0.000 1.267 101 W CB 0.921 30.459 29.460 0.131 0.000 1.187 101 W HN 0.532 nan 8.180 nan 0.000 0.565 102 P HA 0.022 nan 4.420 nan 0.000 0.281 102 P C -0.046 177.004 177.300 -0.416 0.000 1.291 102 P CA 0.718 63.166 63.100 -1.087 0.000 0.906 102 P CB 0.552 31.078 31.700 -1.956 0.000 1.388 103 N N -0.362 118.184 118.700 -0.257 0.000 2.240 103 N HA 0.265 5.004 4.740 -0.002 0.000 0.240 103 N C -0.345 175.120 175.510 -0.076 0.000 1.277 103 N CA -0.415 52.527 53.050 -0.179 0.000 0.873 103 N CB 0.576 38.925 38.487 -0.230 0.000 1.222 103 N HN -0.086 nan 8.380 nan 0.000 0.507 104 A N 0.081 122.901 122.820 -0.001 0.000 2.354 104 A HA 0.788 5.107 4.320 -0.002 0.000 0.321 104 A C -0.982 176.648 177.584 0.078 0.000 1.125 104 A CA -0.607 51.461 52.037 0.051 0.000 0.799 104 A CB 1.935 20.991 19.000 0.093 0.000 1.293 104 A HN -0.011 nan 8.150 nan 0.000 0.452 105 V N 1.988 121.954 119.914 0.088 0.000 2.531 105 V HA 0.480 4.599 4.120 -0.002 0.000 0.301 105 V C -0.532 175.617 176.094 0.093 0.000 1.034 105 V CA -0.208 62.141 62.300 0.081 0.000 0.865 105 V CB 1.160 33.021 31.823 0.063 0.000 0.995 105 V HN 0.750 nan 8.190 nan 0.000 0.424 106 L N 4.693 125.963 121.223 0.079 0.000 2.333 106 L HA 0.785 5.124 4.340 -0.002 0.000 0.269 106 L C -0.892 175.992 176.870 0.023 0.000 1.010 106 L CA -1.064 53.821 54.840 0.074 0.000 0.818 106 L CB 2.352 44.473 42.059 0.104 0.000 1.306 106 L HN 0.313 nan 8.230 nan 0.000 0.430 107 V N 1.821 121.748 119.914 0.021 0.000 2.409 107 V HA 0.306 4.425 4.120 -0.002 0.000 0.290 107 V C -0.257 175.825 176.094 -0.020 0.000 1.017 107 V CA -0.697 61.599 62.300 -0.008 0.000 0.841 107 V CB 1.170 33.002 31.823 0.015 0.000 1.003 107 V HN 0.893 nan 8.190 nan 0.000 0.426 108 N N 4.667 123.308 118.700 -0.099 0.000 2.740 108 N HA -0.255 4.484 4.740 -0.002 0.000 0.248 108 N C 0.113 175.634 175.510 0.017 0.000 1.062 108 N CA 1.113 54.104 53.050 -0.099 0.000 0.704 108 N CB -1.057 37.428 38.487 -0.003 0.000 0.968 108 N HN 0.938 nan 8.380 nan 0.000 0.547 109 Y N -3.241 117.087 120.300 0.047 0.000 4.929 109 Y HA -0.300 4.249 4.550 -0.001 0.000 0.253 109 Y C 0.609 176.541 175.900 0.054 0.000 0.946 109 Y CA 1.162 59.294 58.100 0.053 0.000 1.905 109 Y CB -1.691 36.798 38.460 0.049 0.000 1.400 109 Y HN 0.265 nan 8.280 nan 0.000 0.531 110 K N 1.349 121.846 120.400 0.161 0.000 2.211 110 K HA 0.323 4.642 4.320 -0.002 0.000 0.275 110 K C 0.272 176.938 176.600 0.110 0.000 1.024 110 K CA -0.945 55.414 56.287 0.120 0.000 0.887 110 K CB 1.466 34.017 32.500 0.084 0.000 1.084 110 K HN 0.021 nan 8.250 nan 0.000 0.463 111 K N 3.709 124.179 120.400 0.117 0.000 2.412 111 K HA 0.037 4.356 4.320 -0.002 0.000 0.284 111 K C 0.485 177.168 176.600 0.138 0.000 1.046 111 K CA 0.144 56.514 56.287 0.139 0.000 0.999 111 K CB 0.336 32.932 32.500 0.161 0.000 0.941 111 K HN 0.620 nan 8.250 nan 0.000 0.474 112 I N 2.681 123.339 120.570 0.146 0.000 4.035 112 I HA 0.215 4.384 4.170 -0.002 0.000 0.321 112 I C -0.384 175.865 176.117 0.219 0.000 1.289 112 I CA 0.068 61.453 61.300 0.142 0.000 1.236 112 I CB 0.588 38.639 38.000 0.085 0.000 1.076 112 I HN 0.675 nan 8.210 nan 0.000 0.418 113 A N -0.441 122.532 122.820 0.255 0.000 2.608 113 A HA 0.738 5.057 4.320 -0.002 0.000 0.292 113 A C -0.810 176.881 177.584 0.179 0.000 1.066 113 A CA -0.105 52.093 52.037 0.268 0.000 0.676 113 A CB 0.973 20.047 19.000 0.123 0.000 1.277 113 A HN 0.165 nan 8.150 nan 0.000 0.413 114 G N -0.513 108.243 108.800 -0.072 0.000 2.667 114 G HA2 0.648 4.607 3.960 -0.002 0.000 0.298 114 G HA3 0.648 4.607 3.960 -0.002 0.000 0.298 114 G C -1.556 173.110 174.900 -0.391 0.000 1.377 114 G CA -0.487 44.434 45.100 -0.297 0.000 0.964 114 G HN 1.212 nan 8.290 nan 0.000 0.493 115 V N 1.306 121.051 119.914 -0.281 0.000 2.628 115 V HA 0.705 4.824 4.120 -0.002 0.000 0.306 115 V C -0.826 175.111 176.094 -0.260 0.000 1.045 115 V CA -0.851 61.294 62.300 -0.258 0.000 0.905 115 V CB 1.739 33.447 31.823 -0.191 0.000 0.997 115 V HN 0.693 nan 8.190 nan 0.000 0.436 116 L N 5.472 126.548 121.223 -0.245 0.000 2.446 116 L HA 0.668 5.007 4.340 -0.002 0.000 0.268 116 L C -0.847 175.927 176.870 -0.160 0.000 0.975 116 L CA -0.024 54.699 54.840 -0.195 0.000 0.848 116 L CB 1.789 43.738 42.059 -0.183 0.000 1.225 116 L HN 0.445 nan 8.230 nan 0.000 0.410 117 V N 4.618 124.439 119.914 -0.155 0.000 2.427 117 V HA 0.585 4.704 4.120 -0.002 0.000 0.286 117 V C -0.228 175.807 176.094 -0.098 0.000 1.034 117 V CA -0.516 61.703 62.300 -0.135 0.000 0.893 117 V CB 1.632 33.357 31.823 -0.163 0.000 0.982 117 V HN 0.761 nan 8.190 nan 0.000 0.452 118 E N 2.557 122.712 120.200 -0.075 0.000 2.317 118 E HA 0.654 5.003 4.350 -0.002 0.000 0.270 118 E C -0.266 176.307 176.600 -0.045 0.000 0.885 118 E CA -0.782 55.586 56.400 -0.053 0.000 0.760 118 E CB 2.545 32.226 29.700 -0.033 0.000 1.227 118 E HN 0.799 nan 8.360 nan 0.000 0.434 119 G N 2.132 110.912 108.800 -0.035 0.000 3.039 119 G HA2 0.242 4.201 3.960 -0.002 0.000 0.329 119 G HA3 0.242 4.201 3.960 -0.002 0.000 0.329 119 G C -0.673 174.217 174.900 -0.017 0.000 1.361 119 G CA -0.470 44.616 45.100 -0.023 0.000 1.088 119 G HN 0.242 nan 8.290 nan 0.000 0.501 120 K N 2.984 123.374 120.400 -0.018 0.000 2.263 120 K HA 0.556 4.875 4.320 -0.002 0.000 0.282 120 K C 1.036 177.634 176.600 -0.004 0.000 1.089 120 K CA 0.549 56.828 56.287 -0.014 0.000 0.907 120 K CB 0.286 32.773 32.500 -0.020 0.000 1.148 120 K HN 0.928 nan 8.250 nan 0.000 0.470 121 G N 3.979 112.780 108.800 0.002 0.000 2.593 121 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.237 121 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.237 121 G C -0.028 174.882 174.900 0.017 0.000 1.312 121 G CA 0.051 45.159 45.100 0.012 0.000 0.896 121 G HN 0.741 nan 8.290 nan 0.000 0.574 122 D N 0.700 121.115 120.400 0.026 0.000 2.325 122 D HA 0.244 4.883 4.640 -0.002 0.000 0.234 122 D C 0.895 177.214 176.300 0.032 0.000 1.122 122 D CA 0.565 54.584 54.000 0.033 0.000 0.850 122 D CB 0.153 40.977 40.800 0.040 0.000 0.921 122 D HN 0.481 nan 8.370 nan 0.000 0.513 123 K N 0.911 121.322 120.400 0.019 0.000 2.185 123 K HA 0.428 4.747 4.320 -0.002 0.000 0.269 123 K C -0.804 175.790 176.600 -0.010 0.000 0.987 123 K CA -0.521 55.768 56.287 0.004 0.000 0.865 123 K CB 0.952 33.446 32.500 -0.010 0.000 1.090 123 K HN -0.054 nan 8.250 nan 0.000 0.450 124 I N 4.143 124.701 120.570 -0.020 0.000 2.404 124 I HA 0.235 4.404 4.170 -0.002 0.000 0.293 124 I C -0.674 175.403 176.117 -0.068 0.000 0.992 124 I CA -1.221 60.056 61.300 -0.038 0.000 1.149 124 I CB 2.052 40.034 38.000 -0.030 0.000 1.315 124 I HN 0.278 nan 8.210 nan 0.000 0.446 125 V N 6.915 126.787 119.914 -0.069 0.000 2.347 125 V HA 0.257 4.376 4.120 -0.002 0.000 0.280 125 V C -0.314 175.721 176.094 -0.098 0.000 1.021 125 V CA -0.616 61.638 62.300 -0.076 0.000 0.847 125 V CB 1.607 33.398 31.823 -0.053 0.000 0.990 125 V HN 0.388 nan 8.190 nan 0.000 0.444 126 L N 5.938 127.089 121.223 -0.120 0.000 2.264 126 L HA 0.797 5.136 4.340 -0.002 0.000 0.287 126 L C 0.526 177.321 176.870 -0.124 0.000 1.039 126 L CA 0.186 54.942 54.840 -0.140 0.000 0.829 126 L CB 0.671 42.627 42.059 -0.172 0.000 1.211 126 L HN 0.624 nan 8.230 nan 0.000 0.427 127 G N 6.187 114.905 108.800 -0.136 0.000 2.332 127 G HA2 0.637 4.596 3.960 -0.002 0.000 0.310 127 G HA3 0.637 4.596 3.960 -0.002 0.000 0.310 127 G C -0.848 173.946 174.900 -0.177 0.000 1.123 127 G CA -0.447 44.567 45.100 -0.144 0.000 0.873 127 G HN 0.601 nan 8.290 nan 0.000 0.460 128 I N 1.382 121.868 120.570 -0.141 0.000 2.533 128 I HA 0.503 4.672 4.170 -0.002 0.000 0.290 128 I C 0.272 176.341 176.117 -0.080 0.000 1.056 128 I CA -0.886 60.329 61.300 -0.142 0.000 1.057 128 I CB 2.695 40.642 38.000 -0.090 0.000 1.240 128 I HN 0.582 nan 8.210 nan 0.000 0.423 129 G N 6.148 114.858 108.800 -0.149 0.000 2.557 129 G HA2 0.652 4.611 3.960 -0.002 0.000 0.310 129 G HA3 0.652 4.611 3.960 -0.002 0.000 0.310 129 G C -1.705 173.409 174.900 0.356 0.000 1.328 129 G CA -0.349 44.870 45.100 0.198 0.000 0.945 129 G HN 0.365 nan 8.290 nan 0.000 0.494 130 L N 2.191 123.599 121.223 0.308 0.000 2.381 130 L HA 0.530 4.869 4.340 -0.002 0.000 0.274 130 L C -0.948 175.943 176.870 0.036 0.000 0.988 130 L CA -1.110 53.824 54.840 0.156 0.000 0.824 130 L CB 1.783 43.833 42.059 -0.015 0.000 1.263 130 L HN 0.361 nan 8.230 nan 0.000 0.410 131 N N 3.975 122.776 118.700 0.167 0.000 2.442 131 N HA 0.260 4.999 4.740 -0.002 0.000 0.265 131 N C 0.327 175.812 175.510 -0.041 0.000 1.138 131 N CA -0.063 53.045 53.050 0.098 0.000 0.956 131 N CB 2.026 40.604 38.487 0.151 0.000 1.067 131 N HN 0.559 nan 8.380 nan 0.000 0.474 132 V N 2.408 122.251 119.914 -0.119 0.000 3.204 132 V HA 0.104 4.223 4.120 -0.002 0.000 0.218 132 V C 1.211 177.257 176.094 -0.080 0.000 1.159 132 V CA 0.436 62.654 62.300 -0.137 0.000 1.282 132 V CB 0.013 31.714 31.823 -0.204 0.000 1.225 132 V HN 0.587 nan 8.190 nan 0.000 0.509 133 N N 1.108 119.767 118.700 -0.069 0.000 2.184 133 N HA 0.102 4.841 4.740 -0.002 0.000 0.206 133 N C 0.067 175.580 175.510 0.005 0.000 1.151 133 N CA -0.079 52.953 53.050 -0.029 0.000 0.878 133 N CB 0.148 38.617 38.487 -0.031 0.000 1.014 133 N HN 0.650 nan 8.380 nan 0.000 0.512 134 N N 1.087 119.806 118.700 0.031 0.000 2.445 134 N HA 0.055 4.794 4.740 -0.002 0.000 0.264 134 N C 0.006 175.553 175.510 0.063 0.000 1.227 134 N CA 0.010 53.111 53.050 0.084 0.000 0.963 134 N CB 1.307 39.921 38.487 0.211 0.000 1.188 134 N HN -0.238 nan 8.380 nan 0.000 0.491 135 K N 0.372 120.802 120.400 0.049 0.000 2.326 135 K HA 0.186 4.505 4.320 -0.002 0.000 0.275 135 K C 0.074 176.676 176.600 0.003 0.000 1.018 135 K CA -0.376 55.921 56.287 0.017 0.000 0.962 135 K CB 0.930 33.432 32.500 0.003 0.000 0.953 135 K HN 0.591 nan 8.250 nan 0.000 0.475 136 V N -0.393 119.511 119.914 -0.018 0.000 3.001 136 V HA 0.585 4.704 4.120 -0.002 0.000 0.314 136 V C -2.317 173.733 176.094 -0.072 0.000 1.099 136 V CA -2.077 60.189 62.300 -0.055 0.000 0.989 136 V CB 1.449 33.253 31.823 -0.032 0.000 1.040 136 V HN 0.654 nan 8.190 nan 0.000 0.434 137 P HA 0.207 nan 4.420 nan 0.000 0.272 137 P C -0.502 176.765 177.300 -0.054 0.000 1.230 137 P CA -0.324 62.721 63.100 -0.092 0.000 0.788 137 P CB 0.309 31.931 31.700 -0.130 0.000 0.949 138 N N 0.305 118.983 118.700 -0.037 0.000 2.412 138 N HA 0.133 4.873 4.740 -0.002 0.000 0.254 138 N C 1.551 177.055 175.510 -0.009 0.000 1.232 138 N CA 1.511 54.550 53.050 -0.018 0.000 0.880 138 N CB 0.156 38.634 38.487 -0.014 0.000 1.076 138 N HN 0.828 nan 8.380 nan 0.000 0.458 139 G N -0.307 108.496 108.800 0.005 0.000 2.258 139 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.233 139 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.233 139 G C 0.232 175.150 174.900 0.031 0.000 1.006 139 G CA 0.284 45.397 45.100 0.021 0.000 0.620 139 G HN 0.912 nan 8.290 nan 0.000 0.511 140 A N -0.879 121.949 122.820 0.012 0.000 2.239 140 A HA 0.943 5.262 4.320 -0.002 0.000 0.303 140 A C 0.394 177.994 177.584 0.026 0.000 1.114 140 A CA 0.961 53.009 52.037 0.018 0.000 0.871 140 A CB 1.397 20.382 19.000 -0.025 0.000 1.201 140 A HN 1.362 nan 8.150 nan 0.000 0.506 141 T N -1.600 112.977 114.554 0.038 0.000 2.787 141 T HA 0.675 5.024 4.350 -0.002 0.000 0.297 141 T C -0.716 174.009 174.700 0.041 0.000 1.221 141 T CA 0.216 62.338 62.100 0.036 0.000 1.006 141 T CB 1.213 70.105 68.868 0.040 0.000 1.328 141 T HN 1.849 nan 8.240 nan 0.000 0.509 142 S N 0.587 116.304 115.700 0.029 0.000 2.651 142 S HA 0.475 4.944 4.470 -0.002 0.000 0.279 142 S C 1.129 175.729 174.600 -0.000 0.000 1.148 142 S CA -0.898 57.313 58.200 0.020 0.000 0.837 142 S CB 1.189 64.398 63.200 0.016 0.000 1.138 142 S HN 0.727 nan 8.310 nan 0.000 0.478 143 M N 1.072 120.654 119.600 -0.031 0.000 2.159 143 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 143 M C 2.252 178.536 176.300 -0.025 0.000 1.063 143 M CA 1.585 56.855 55.300 -0.049 0.000 1.110 143 M CB -0.494 32.024 32.600 -0.136 0.000 1.374 143 M HN 0.857 nan 8.290 nan 0.000 0.411 144 K N 1.138 121.523 120.400 -0.025 0.000 2.097 144 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 144 K C 1.754 178.357 176.600 0.005 0.000 1.050 144 K CA 1.117 57.399 56.287 -0.008 0.000 0.938 144 K CB -0.040 32.454 32.500 -0.009 0.000 0.718 144 K HN 0.304 nan 8.250 nan 0.000 0.442 145 L N 0.868 122.095 121.223 0.006 0.000 2.093 145 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 145 L C 2.357 179.236 176.870 0.016 0.000 1.085 145 L CA 0.924 55.772 54.840 0.012 0.000 0.755 145 L CB -0.260 41.808 42.059 0.014 0.000 0.904 145 L HN 0.191 nan 8.230 nan 0.000 0.435 146 E N 0.092 120.302 120.200 0.016 0.000 2.107 146 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 146 E C 2.225 178.840 176.600 0.026 0.000 0.982 146 E CA 1.026 57.438 56.400 0.021 0.000 0.809 146 E CB 0.042 29.756 29.700 0.022 0.000 0.756 146 E HN 0.501 nan 8.360 nan 0.000 0.459 147 L N -0.739 120.501 121.223 0.028 0.000 2.477 147 L HA 0.196 4.535 4.340 -0.002 0.000 0.220 147 L C 1.381 178.269 176.870 0.030 0.000 1.106 147 L CA 0.453 55.316 54.840 0.038 0.000 0.851 147 L CB 0.013 42.105 42.059 0.056 0.000 0.994 147 L HN 0.204 nan 8.230 nan 0.000 0.462 148 G N 0.961 109.774 108.800 0.022 0.000 2.143 148 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 148 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 148 G C 0.185 175.095 174.900 0.018 0.000 0.991 148 G CA 0.410 45.521 45.100 0.018 0.000 0.689 148 G HN 0.517 nan 8.290 nan 0.000 0.522 149 S N -1.706 114.006 115.700 0.021 0.000 2.565 149 S HA 0.617 5.086 4.470 -0.002 0.000 0.269 149 S C -0.761 173.850 174.600 0.018 0.000 1.153 149 S CA -0.441 57.772 58.200 0.020 0.000 0.835 149 S CB 2.152 65.367 63.200 0.026 0.000 1.122 149 S HN 0.580 nan 8.310 nan 0.000 0.462 150 E N 0.608 120.817 120.200 0.014 0.000 2.465 150 E HA 0.384 4.733 4.350 -0.002 0.000 0.260 150 E C -0.941 175.669 176.600 0.017 0.000 0.980 150 E CA 0.100 56.504 56.400 0.008 0.000 0.927 150 E CB 0.502 30.206 29.700 0.007 0.000 0.934 150 E HN 0.535 nan 8.360 nan 0.000 0.459 151 V N 7.331 127.243 119.914 -0.002 0.000 2.459 151 V HA 0.328 4.447 4.120 -0.002 0.000 0.295 151 V C -2.165 173.927 176.094 -0.004 0.000 1.029 151 V CA -2.109 60.197 62.300 0.009 0.000 0.874 151 V CB 1.724 33.503 31.823 -0.074 0.000 0.985 151 V HN 0.751 nan 8.190 nan 0.000 0.438 152 P HA 0.051 nan 4.420 nan 0.000 0.264 152 P C 0.631 177.932 177.300 0.001 0.000 1.229 152 P CA -0.066 63.053 63.100 0.032 0.000 0.780 152 P CB 0.573 32.318 31.700 0.074 0.000 0.808 153 L N 5.441 126.641 121.223 -0.038 0.000 2.042 153 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 153 L C 1.755 178.617 176.870 -0.013 0.000 1.076 153 L CA 1.886 56.687 54.840 -0.066 0.000 0.749 153 L CB -1.176 40.829 42.059 -0.090 0.000 0.893 153 L HN 0.275 nan 8.230 nan 0.000 0.432 154 L N -1.342 119.879 121.223 -0.003 0.000 2.131 154 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 154 L C 2.417 179.370 176.870 0.138 0.000 1.092 154 L CA 1.830 56.693 54.840 0.037 0.000 0.759 154 L CB -0.720 41.327 42.059 -0.021 0.000 0.903 154 L HN 0.268 nan 8.230 nan 0.000 0.435 155 S N -1.202 114.573 115.700 0.125 0.000 2.383 155 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 155 S C 1.929 176.678 174.600 0.249 0.000 1.026 155 S CA 1.354 59.676 58.200 0.204 0.000 0.981 155 S CB -0.344 63.022 63.200 0.276 0.000 0.818 155 S HN 0.360 nan 8.310 nan 0.000 0.472 156 V N 1.271 121.250 119.914 0.110 0.000 2.358 156 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 156 V C 1.837 177.962 176.094 0.053 0.000 1.047 156 V CA 1.643 63.923 62.300 -0.034 0.000 1.035 156 V CB -0.776 30.900 31.823 -0.245 0.000 0.658 156 V HN 0.490 nan 8.190 nan 0.000 0.452 157 F N 1.538 121.461 119.950 -0.046 0.000 2.069 157 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 157 F C 2.642 178.443 175.800 0.001 0.000 1.113 157 F CA 1.905 59.885 58.000 -0.034 0.000 1.214 157 F CB -0.299 38.677 39.000 -0.039 0.000 0.978 157 F HN -0.058 nan 8.300 nan 0.000 0.474 158 R N -0.316 120.269 120.500 0.142 0.000 2.091 158 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 158 R C 2.621 178.894 176.300 -0.045 0.000 1.136 158 R CA 1.567 57.685 56.100 0.030 0.000 0.959 158 R CB -0.985 29.391 30.300 0.125 0.000 0.856 158 R HN 0.370 nan 8.270 nan 0.000 0.437 159 S N 0.899 116.620 115.700 0.036 0.000 2.348 159 S HA -0.142 4.327 4.470 -0.002 0.000 0.221 159 S C 1.916 176.504 174.600 -0.019 0.000 1.033 159 S CA 1.179 59.412 58.200 0.056 0.000 1.010 159 S CB -0.204 63.126 63.200 0.217 0.000 0.891 159 S HN 0.231 nan 8.310 nan 0.000 0.442 160 L N 1.744 122.925 121.223 -0.071 0.000 2.017 160 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 160 L C 2.101 178.867 176.870 -0.172 0.000 1.073 160 L CA 1.666 56.439 54.840 -0.112 0.000 0.745 160 L CB -0.730 41.247 42.059 -0.136 0.000 0.894 160 L HN 0.338 nan 8.230 nan 0.000 0.432 161 I N -0.678 119.706 120.570 -0.310 0.000 2.286 161 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 161 I C 2.345 178.369 176.117 -0.155 0.000 1.115 161 I CA 1.550 62.662 61.300 -0.314 0.000 1.392 161 I CB -1.809 35.869 38.000 -0.536 0.000 1.065 161 I HN 0.298 nan 8.210 nan 0.000 0.418 162 T N 1.429 115.914 114.554 -0.115 0.000 2.708 162 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 162 T C 1.761 176.445 174.700 -0.026 0.000 1.037 162 T CA 1.367 63.437 62.100 -0.050 0.000 1.146 162 T CB -0.186 68.665 68.868 -0.028 0.000 0.865 162 T HN 0.284 nan 8.240 nan 0.000 0.435 163 N N 1.254 119.938 118.700 -0.028 0.000 2.120 163 N HA 0.036 4.775 4.740 -0.002 0.000 0.188 163 N C 1.940 177.450 175.510 0.000 0.000 1.024 163 N CA 0.855 53.902 53.050 -0.006 0.000 0.852 163 N CB -0.527 37.959 38.487 -0.002 0.000 1.003 163 N HN 0.336 nan 8.380 nan 0.000 0.424 164 L N 0.648 121.856 121.223 -0.026 0.000 2.083 164 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 164 L C 2.053 178.949 176.870 0.042 0.000 1.083 164 L CA 1.205 56.037 54.840 -0.014 0.000 0.752 164 L CB -0.438 41.577 42.059 -0.072 0.000 0.899 164 L HN 0.090 nan 8.230 nan 0.000 0.433 165 D N -0.011 120.406 120.400 0.029 0.000 2.117 165 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 165 D C 2.342 178.706 176.300 0.106 0.000 0.987 165 D CA 1.153 55.203 54.000 0.083 0.000 0.829 165 D CB 0.085 40.910 40.800 0.042 0.000 0.961 165 D HN 0.047 nan 8.370 nan 0.000 0.460 166 R N -0.287 120.251 120.500 0.064 0.000 2.066 166 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 166 R C 2.419 178.765 176.300 0.077 0.000 1.131 166 R CA 0.961 57.095 56.100 0.056 0.000 0.955 166 R CB -0.296 30.025 30.300 0.035 0.000 0.851 166 R HN 0.253 nan 8.270 nan 0.000 0.432 167 L N -0.338 120.939 121.223 0.089 0.000 2.046 167 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 167 L C 2.439 179.420 176.870 0.184 0.000 1.077 167 L CA 1.261 56.168 54.840 0.112 0.000 0.747 167 L CB -0.622 41.487 42.059 0.084 0.000 0.896 167 L HN 0.263 nan 8.230 nan 0.000 0.432 168 Y N 0.413 120.746 120.300 0.056 0.000 2.163 168 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 168 Y C 2.277 178.269 175.900 0.154 0.000 1.136 168 Y CA 1.303 59.461 58.100 0.097 0.000 1.147 168 Y CB -0.258 38.224 38.460 0.035 0.000 0.987 168 Y HN -0.059 nan 8.280 nan 0.000 0.509 169 L N 0.777 121.987 121.223 -0.022 0.000 2.079 169 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 169 L C 2.251 179.073 176.870 -0.081 0.000 1.081 169 L CA 2.171 56.942 54.840 -0.115 0.000 0.752 169 L CB -1.366 40.683 42.059 -0.016 0.000 0.896 169 L HN 0.329 nan 8.230 nan 0.000 0.433 170 N N -0.755 117.947 118.700 0.002 0.000 2.216 170 N HA -0.250 4.489 4.740 -0.002 0.000 0.183 170 N C 1.872 177.392 175.510 0.016 0.000 1.017 170 N CA 0.951 54.006 53.050 0.009 0.000 0.861 170 N CB -0.284 38.227 38.487 0.041 0.000 0.986 170 N HN 0.271 nan 8.380 nan 0.000 0.428 171 F N 1.035 120.939 119.950 -0.076 0.000 2.161 171 F HA -0.055 4.471 4.527 -0.002 0.000 0.300 171 F C 1.657 177.389 175.800 -0.113 0.000 1.089 171 F CA 1.215 59.179 58.000 -0.060 0.000 1.282 171 F CB -0.232 38.770 39.000 0.004 0.000 1.010 171 F HN 0.068 nan 8.300 nan 0.000 0.485 172 L N -0.132 120.939 121.223 -0.252 0.000 2.201 172 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 172 L C 2.168 178.871 176.870 -0.277 0.000 1.105 172 L CA 1.373 56.010 54.840 -0.339 0.000 0.775 172 L CB -0.523 41.349 42.059 -0.311 0.000 0.913 172 L HN 0.159 nan 8.230 nan 0.000 0.440 173 K N -0.575 119.701 120.400 -0.207 0.000 2.190 173 K HA 0.115 4.434 4.320 -0.002 0.000 0.202 173 K C 0.291 176.801 176.600 -0.151 0.000 1.045 173 K CA 0.412 56.609 56.287 -0.150 0.000 0.976 173 K CB 0.348 32.790 32.500 -0.096 0.000 0.849 173 K HN 0.163 nan 8.250 nan 0.000 0.468 174 N N 1.890 120.504 118.700 -0.143 0.000 2.844 174 N HA 0.124 4.863 4.740 -0.002 0.000 0.268 174 N C -2.360 173.069 175.510 -0.134 0.000 1.574 174 N CA -1.101 51.881 53.050 -0.113 0.000 0.838 174 N CB 1.299 39.753 38.487 -0.055 0.000 1.177 174 N HN 0.011 nan 8.380 nan 0.000 0.495 175 P HA -0.109 nan 4.420 nan 0.000 0.222 175 P C 1.053 178.329 177.300 -0.039 0.000 1.142 175 P CA 1.001 63.879 63.100 -0.371 0.000 0.788 175 P CB 0.403 31.763 31.700 -0.566 0.000 0.767 176 M N -1.063 118.516 119.600 -0.035 0.000 2.509 176 M HA 0.025 4.504 4.480 -0.002 0.000 0.250 176 M C 1.111 177.433 176.300 0.037 0.000 1.132 176 M CA 0.726 56.030 55.300 0.008 0.000 1.080 176 M CB -1.236 31.347 32.600 -0.029 0.000 1.408 176 M HN -0.139 nan 8.290 nan 0.000 0.484 177 D N 1.225 121.650 120.400 0.042 0.000 2.123 177 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 177 D C 1.822 178.162 176.300 0.067 0.000 0.992 177 D CA 1.011 55.039 54.000 0.046 0.000 0.833 177 D CB -0.209 40.618 40.800 0.046 0.000 0.954 177 D HN 0.238 nan 8.370 nan 0.000 0.455 178 I N 0.513 121.160 120.570 0.128 0.000 2.335 178 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 178 I C 1.879 178.020 176.117 0.039 0.000 1.129 178 I CA 0.999 62.370 61.300 0.120 0.000 1.402 178 I CB -0.147 37.980 38.000 0.211 0.000 1.069 178 I HN 0.019 nan 8.210 nan 0.000 0.424 179 L N 0.040 121.280 121.223 0.028 0.000 2.017 179 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 179 L C 2.246 179.075 176.870 -0.069 0.000 1.073 179 L CA 1.383 56.188 54.840 -0.058 0.000 0.745 179 L CB -0.966 41.084 42.059 -0.016 0.000 0.894 179 L HN 0.285 nan 8.230 nan 0.000 0.432 180 N N 0.125 118.809 118.700 -0.026 0.000 2.244 180 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 180 N C 1.933 177.428 175.510 -0.025 0.000 1.016 180 N CA 1.101 54.137 53.050 -0.023 0.000 0.866 180 N CB -0.132 38.350 38.487 -0.008 0.000 0.980 180 N HN 0.335 nan 8.380 nan 0.000 0.430 181 L N 0.204 121.417 121.223 -0.017 0.000 2.156 181 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 181 L C 2.138 178.989 176.870 -0.031 0.000 1.095 181 L CA 0.507 55.341 54.840 -0.010 0.000 0.770 181 L CB -0.254 41.812 42.059 0.011 0.000 0.914 181 L HN -0.046 nan 8.230 nan 0.000 0.439 182 V N -0.126 119.740 119.914 -0.079 0.000 2.323 182 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 182 V C 2.580 178.618 176.094 -0.094 0.000 1.041 182 V CA 1.552 63.771 62.300 -0.136 0.000 1.025 182 V CB -0.547 31.044 31.823 -0.386 0.000 0.656 182 V HN 0.401 nan 8.190 nan 0.000 0.451 183 R N 0.232 120.679 120.500 -0.089 0.000 2.105 183 R HA -0.178 4.161 4.340 -0.002 0.000 0.239 183 R C 1.921 178.208 176.300 -0.022 0.000 1.135 183 R CA 1.756 57.827 56.100 -0.048 0.000 0.967 183 R CB -0.459 29.817 30.300 -0.040 0.000 0.861 183 R HN 0.529 nan 8.270 nan 0.000 0.442 184 D N -0.145 120.244 120.400 -0.019 0.000 2.312 184 D HA -0.047 4.592 4.640 -0.002 0.000 0.211 184 D C 0.758 177.057 176.300 -0.001 0.000 0.964 184 D CA 0.859 54.855 54.000 -0.007 0.000 0.877 184 D CB -0.013 40.784 40.800 -0.005 0.000 0.924 184 D HN 0.220 nan 8.370 nan 0.000 0.515 185 N N -0.120 118.578 118.700 -0.002 0.000 2.200 185 N HA 0.095 4.834 4.740 -0.002 0.000 0.224 185 N C -0.032 175.490 175.510 0.019 0.000 1.179 185 N CA -0.081 52.974 53.050 0.008 0.000 0.877 185 N CB 1.477 39.971 38.487 0.011 0.000 1.072 185 N HN 0.226 nan 8.380 nan 0.000 0.519 186 M N 0.878 120.491 119.600 0.021 0.000 2.537 186 M HA 0.437 4.916 4.480 -0.002 0.000 0.324 186 M C -0.865 175.470 176.300 0.058 0.000 1.187 186 M CA -0.568 54.762 55.300 0.051 0.000 0.993 186 M CB 1.754 34.386 32.600 0.054 0.000 1.666 186 M HN -0.168 nan 8.290 nan 0.000 0.461 187 I N 5.463 126.086 120.570 0.089 0.000 2.421 187 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 187 I C -0.700 175.475 176.117 0.096 0.000 1.089 187 I CA 0.064 61.423 61.300 0.098 0.000 1.354 187 I CB -0.086 38.004 38.000 0.149 0.000 1.413 187 I HN 0.612 nan 8.210 nan 0.000 0.513 188 L N 4.287 125.553 121.223 0.071 0.000 2.250 188 L HA 0.656 4.995 4.340 -0.002 0.000 0.252 188 L C 1.043 177.945 176.870 0.054 0.000 1.054 188 L CA -0.858 54.014 54.840 0.053 0.000 0.856 188 L CB 1.654 43.732 42.059 0.030 0.000 1.443 188 L HN 0.697 nan 8.230 nan 0.000 0.427 189 G N 0.604 109.428 108.800 0.040 0.000 2.160 189 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.251 189 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.251 189 G C -0.343 174.589 174.900 0.054 0.000 1.008 189 G CA 0.345 45.469 45.100 0.040 0.000 0.724 189 G HN 0.738 nan 8.290 nan 0.000 0.514 190 V N -4.014 115.939 119.914 0.065 0.000 3.040 190 V HA 0.851 4.970 4.120 -0.002 0.000 0.312 190 V C 0.376 176.519 176.094 0.082 0.000 1.115 190 V CA -1.535 60.813 62.300 0.081 0.000 0.998 190 V CB 1.718 33.607 31.823 0.110 0.000 1.042 190 V HN 0.471 nan 8.190 nan 0.000 0.433 191 R N 1.169 121.729 120.500 0.101 0.000 2.491 191 R HA 0.669 5.008 4.340 -0.002 0.000 0.283 191 R C -0.450 175.950 176.300 0.167 0.000 1.072 191 R CA 0.247 56.426 56.100 0.132 0.000 1.048 191 R CB 1.101 31.505 30.300 0.173 0.000 0.983 191 R HN 1.214 nan 8.270 nan 0.000 0.450 192 V N 0.080 120.033 119.914 0.065 0.000 3.159 192 V HA 0.601 4.720 4.120 -0.002 0.000 0.308 192 V C -1.295 174.587 176.094 -0.353 0.000 1.190 192 V CA -1.111 61.156 62.300 -0.056 0.000 1.037 192 V CB 2.043 33.840 31.823 -0.045 0.000 1.060 192 V HN 0.773 nan 8.190 nan 0.000 0.437 193 K N 2.116 122.151 120.400 -0.608 0.000 2.323 193 K HA 0.660 4.979 4.320 -0.002 0.000 0.259 193 K C -1.394 174.914 176.600 -0.487 0.000 0.947 193 K CA -0.830 55.014 56.287 -0.739 0.000 0.819 193 K CB 1.594 33.368 32.500 -1.210 0.000 1.109 193 K HN 0.725 nan 8.250 nan 0.000 0.429 194 I N 6.464 126.684 120.570 -0.583 0.000 2.307 194 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 194 I C 0.290 176.163 176.117 -0.406 0.000 1.021 194 I CA -0.505 60.469 61.300 -0.544 0.000 1.224 194 I CB 0.461 37.874 38.000 -0.979 0.000 1.376 194 I HN 0.631 nan 8.210 nan 0.000 0.470 195 L N 4.843 125.941 121.223 -0.208 0.000 2.479 195 L HA 0.785 5.124 4.340 -0.002 0.000 0.249 195 L C 0.981 177.824 176.870 -0.044 0.000 1.178 195 L CA -0.012 54.761 54.840 -0.113 0.000 0.811 195 L CB 0.810 42.834 42.059 -0.059 0.000 1.187 195 L HN 0.828 nan 8.230 nan 0.000 0.480 196 G N 0.399 109.197 108.800 -0.004 0.000 2.525 196 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.685 196 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.685 196 G C -1.143 173.785 174.900 0.046 0.000 1.290 196 G CA -0.547 44.577 45.100 0.039 0.000 0.915 196 G HN 0.746 nan 8.290 nan 0.000 0.548 197 D N 0.136 120.574 120.400 0.064 0.000 2.493 197 D HA 0.537 5.176 4.640 -0.002 0.000 0.240 197 D C 1.240 177.590 176.300 0.084 0.000 1.142 197 D CA 2.282 56.321 54.000 0.064 0.000 0.872 197 D CB 0.228 41.066 40.800 0.064 0.000 1.173 197 D HN 2.204 nan 8.370 nan 0.000 0.467 198 G N 2.719 111.568 108.800 0.083 0.000 2.417 198 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.291 198 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.291 198 G C 0.135 175.146 174.900 0.186 0.000 1.094 198 G CA 0.298 45.472 45.100 0.123 0.000 1.146 198 G HN 0.648 nan 8.290 nan 0.000 0.519 199 S N -0.235 115.533 115.700 0.113 0.000 2.586 199 S HA 0.933 5.402 4.470 -0.002 0.000 0.274 199 S C 0.066 174.744 174.600 0.131 0.000 1.281 199 S CA 0.222 58.438 58.200 0.027 0.000 1.035 199 S CB 0.631 63.811 63.200 -0.033 0.000 0.962 199 S HN 1.638 nan 8.310 nan 0.000 0.512 200 F N 0.727 120.633 119.950 -0.073 0.000 2.741 200 F HA 0.784 5.311 4.527 -0.002 0.000 0.313 200 F C -0.854 174.876 175.800 -0.118 0.000 1.153 200 F CA -1.118 56.837 58.000 -0.076 0.000 0.931 200 F CB 0.903 39.867 39.000 -0.061 0.000 1.335 200 F HN 0.453 nan 8.300 nan 0.000 0.460 201 E N -0.187 120.092 120.200 0.132 0.000 2.359 201 E HA 0.812 5.161 4.350 -0.002 0.000 0.266 201 E C -0.572 176.113 176.600 0.141 0.000 0.920 201 E CA -1.191 55.207 56.400 -0.003 0.000 0.788 201 E CB 2.558 32.245 29.700 -0.021 0.000 1.279 201 E HN 1.140 nan 8.360 nan 0.000 0.438 202 G N 0.326 109.172 108.800 0.076 0.000 2.315 202 G HA2 0.221 4.180 3.960 -0.002 0.000 0.294 202 G HA3 0.221 4.180 3.960 -0.002 0.000 0.294 202 G C -1.672 173.262 174.900 0.057 0.000 1.300 202 G CA -0.943 44.211 45.100 0.089 0.000 0.843 202 G HN 0.272 nan 8.290 nan 0.000 0.527 203 I N 1.531 122.129 120.570 0.047 0.000 2.371 203 I HA 0.495 4.665 4.170 -0.002 0.000 0.290 203 I C 1.104 177.228 176.117 0.013 0.000 1.028 203 I CA -0.591 60.730 61.300 0.035 0.000 1.345 203 I CB 0.911 38.929 38.000 0.031 0.000 1.407 203 I HN 0.745 nan 8.210 nan 0.000 0.501 204 A N 6.945 129.769 122.820 0.006 0.000 2.457 204 A HA 0.215 4.534 4.320 -0.002 0.000 0.298 204 A C 1.150 178.725 177.584 -0.015 0.000 1.288 204 A CA -0.298 51.724 52.037 -0.025 0.000 0.956 204 A CB -0.102 18.889 19.000 -0.015 0.000 1.135 204 A HN 0.726 nan 8.150 nan 0.000 0.535 205 E N 1.136 121.319 120.200 -0.028 0.000 2.086 205 E HA 0.031 4.380 4.350 -0.002 0.000 0.190 205 E C 0.122 176.710 176.600 -0.021 0.000 0.975 205 E CA 1.099 57.489 56.400 -0.017 0.000 0.813 205 E CB 0.195 29.884 29.700 -0.017 0.000 0.768 205 E HN 0.873 nan 8.360 nan 0.000 0.457 206 D N -1.473 118.902 120.400 -0.042 0.000 2.918 206 D HA 0.175 4.814 4.640 -0.002 0.000 0.342 206 D C -1.582 174.682 176.300 -0.061 0.000 1.403 206 D CA -0.570 53.408 54.000 -0.036 0.000 0.776 206 D CB 0.403 41.192 40.800 -0.019 0.000 1.365 206 D HN -0.035 nan 8.370 nan 0.000 0.468 207 I N -0.735 119.815 120.570 -0.033 0.000 2.569 207 I HA 0.690 4.859 4.170 -0.002 0.000 0.296 207 I C -0.386 175.753 176.117 0.036 0.000 1.028 207 I CA -0.885 60.412 61.300 -0.005 0.000 1.082 207 I CB 1.780 39.800 38.000 0.034 0.000 1.264 207 I HN 0.314 nan 8.210 nan 0.000 0.429 208 D N 3.248 123.700 120.400 0.087 0.000 2.478 208 D HA 0.058 4.697 4.640 -0.002 0.000 0.274 208 D C 0.729 177.123 176.300 0.156 0.000 1.234 208 D CA -0.281 53.791 54.000 0.120 0.000 1.069 208 D CB 0.305 41.197 40.800 0.153 0.000 1.113 208 D HN 0.728 nan 8.370 nan 0.000 0.571 209 D N -0.832 119.664 120.400 0.159 0.000 2.309 209 D HA -0.180 4.459 4.640 -0.002 0.000 0.212 209 D C 1.207 177.468 176.300 -0.066 0.000 0.968 209 D CA 0.680 54.701 54.000 0.035 0.000 0.882 209 D CB -0.419 40.361 40.800 -0.033 0.000 0.918 209 D HN 0.309 nan 8.370 nan 0.000 0.503 210 F N 0.182 120.209 119.950 0.128 0.000 2.727 210 F HA 0.337 4.864 4.527 -0.001 0.000 0.302 210 F C 2.081 178.037 175.800 0.260 0.000 1.097 210 F CA 0.388 58.488 58.000 0.166 0.000 1.330 210 F CB 0.612 39.691 39.000 0.132 0.000 1.084 210 F HN 0.173 nan 8.300 nan 0.000 0.578 211 G N 0.853 109.907 108.800 0.424 0.000 2.157 211 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 211 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 211 G C 0.424 175.706 174.900 0.637 0.000 0.979 211 G CA -0.493 44.960 45.100 0.589 0.000 0.650 211 G HN 0.305 nan 8.290 nan 0.000 0.529 212 R N -0.510 120.236 120.500 0.410 0.000 2.490 212 R HA 0.474 4.813 4.340 -0.002 0.000 0.280 212 R C 0.250 176.534 176.300 -0.027 0.000 1.077 212 R CA -0.679 55.574 56.100 0.254 0.000 1.065 212 R CB 0.917 31.302 30.300 0.142 0.000 1.003 212 R HN 0.206 nan 8.270 nan 0.000 0.470 213 L N 4.342 125.268 121.223 -0.495 0.000 2.319 213 L HA 0.190 4.529 4.340 -0.002 0.000 0.280 213 L C -0.535 176.113 176.870 -0.370 0.000 1.099 213 L CA 0.147 54.533 54.840 -0.756 0.000 0.828 213 L CB 0.604 41.715 42.059 -1.579 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 6.904 127.343 120.570 -0.219 0.000 2.312 214 I HA 0.258 4.427 4.170 -0.002 0.000 0.291 214 I C -0.066 175.994 176.117 -0.095 0.000 1.031 214 I CA -0.293 60.936 61.300 -0.118 0.000 1.293 214 I CB 0.701 38.661 38.000 -0.066 0.000 1.403 214 I HN 0.395 nan 8.210 nan 0.000 0.484 215 I N 6.509 127.047 120.570 -0.054 0.000 2.404 215 I HA 0.377 4.546 4.170 -0.002 0.000 0.293 215 I C 0.409 176.529 176.117 0.005 0.000 0.992 215 I CA -0.696 60.607 61.300 0.005 0.000 1.149 215 I CB 1.776 39.857 38.000 0.135 0.000 1.315 215 I HN 0.520 nan 8.210 nan 0.000 0.446 216 R N 5.869 126.374 120.500 0.010 0.000 2.246 216 R HA 0.514 4.853 4.340 -0.002 0.000 0.332 216 R C -1.129 175.181 176.300 0.016 0.000 0.974 216 R CA -0.680 55.419 56.100 -0.001 0.000 0.837 216 R CB 0.795 31.095 30.300 -0.001 0.000 1.145 216 R HN 0.385 nan 8.270 nan 0.000 0.467 217 L N 2.966 124.186 121.223 -0.006 0.000 2.466 217 L HA 0.085 4.424 4.340 -0.002 0.000 0.257 217 L C 1.344 178.219 176.870 0.007 0.000 1.189 217 L CA 0.339 55.184 54.840 0.008 0.000 0.813 217 L CB 0.748 42.778 42.059 -0.049 0.000 1.118 217 L HN 0.620 nan 8.230 nan 0.000 0.471 218 D N -0.654 119.759 120.400 0.021 0.000 2.263 218 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 218 D C 1.962 178.264 176.300 0.003 0.000 0.971 218 D CA 1.466 55.477 54.000 0.018 0.000 0.867 218 D CB 0.082 40.899 40.800 0.028 0.000 0.929 218 D HN 0.669 nan 8.370 nan 0.000 0.492 219 S N -1.314 114.381 115.700 -0.009 0.000 2.489 219 S HA 0.148 4.617 4.470 -0.002 0.000 0.228 219 S C 1.824 176.412 174.600 -0.020 0.000 0.995 219 S CA 0.987 59.177 58.200 -0.017 0.000 0.934 219 S CB 0.387 63.570 63.200 -0.029 0.000 0.771 219 S HN 0.314 nan 8.310 nan 0.000 0.522 220 G N 0.831 109.618 108.800 -0.021 0.000 2.218 220 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 220 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 220 G C -0.143 174.735 174.900 -0.037 0.000 0.994 220 G CA 0.070 45.156 45.100 -0.023 0.000 0.637 220 G HN 0.699 nan 8.290 nan 0.000 0.505 221 E N 0.813 120.981 120.200 -0.054 0.000 2.414 221 E HA 0.375 4.724 4.350 -0.002 0.000 0.263 221 E C -0.124 176.424 176.600 -0.087 0.000 1.000 221 E CA -0.129 56.225 56.400 -0.078 0.000 0.914 221 E CB 0.715 30.350 29.700 -0.108 0.000 0.948 221 E HN 0.155 nan 8.360 nan 0.000 0.444 222 V N 5.564 125.428 119.914 -0.084 0.000 2.394 222 V HA 0.290 4.409 4.120 -0.002 0.000 0.282 222 V C -0.008 176.017 176.094 -0.114 0.000 1.031 222 V CA -0.431 61.821 62.300 -0.081 0.000 0.881 222 V CB 1.436 33.226 31.823 -0.056 0.000 0.982 222 V HN 0.628 nan 8.190 nan 0.000 0.451 223 K N 3.876 124.200 120.400 -0.128 0.000 2.259 223 K HA 0.628 4.947 4.320 -0.002 0.000 0.249 223 K C -0.928 175.623 176.600 -0.082 0.000 0.942 223 K CA -0.931 55.266 56.287 -0.151 0.000 0.816 223 K CB 2.442 34.754 32.500 -0.315 0.000 1.155 223 K HN 0.518 nan 8.250 nan 0.000 0.428 224 K N 1.931 122.283 120.400 -0.080 0.000 2.425 224 K HA 0.299 4.618 4.320 -0.002 0.000 0.259 224 K C -0.819 175.733 176.600 -0.080 0.000 0.978 224 K CA -0.702 55.539 56.287 -0.077 0.000 0.883 224 K CB 1.737 34.199 32.500 -0.063 0.000 1.110 224 K HN 0.195 nan 8.250 nan 0.000 0.436 225 V N 5.211 125.042 119.914 -0.138 0.000 2.432 225 V HA 0.181 4.300 4.120 -0.002 0.000 0.275 225 V C 1.200 177.279 176.094 -0.026 0.000 1.043 225 V CA -0.211 61.994 62.300 -0.159 0.000 0.925 225 V CB 0.891 32.514 31.823 -0.333 0.000 0.985 225 V HN 0.772 nan 8.190 nan 0.000 0.466 226 I N 4.007 124.585 120.570 0.014 0.000 2.927 226 I HA 0.141 4.310 4.170 -0.002 0.000 0.268 226 I C 0.357 176.721 176.117 0.411 0.000 1.153 226 I CA 0.617 62.043 61.300 0.210 0.000 1.459 226 I CB 0.296 38.362 38.000 0.109 0.000 1.149 226 I HN 0.779 nan 8.210 nan 0.000 0.443 227 Y N -0.252 120.283 120.300 0.392 0.000 2.625 227 Y HA 0.817 5.366 4.550 -0.002 0.000 0.338 227 Y C -0.384 175.686 175.900 0.282 0.000 1.123 227 Y CA -1.344 56.917 58.100 0.269 0.000 1.046 227 Y CB 0.726 39.248 38.460 0.104 0.000 1.299 227 Y HN -0.004 nan 8.280 nan 0.000 0.464 228 G N 0.699 109.769 108.800 0.451 0.000 2.347 228 G HA2 0.233 4.192 3.960 -0.002 0.000 0.477 228 G HA3 0.233 4.192 3.960 -0.002 0.000 0.477 228 G C -2.415 172.625 174.900 0.233 0.000 1.349 228 G CA -0.962 44.333 45.100 0.326 0.000 1.000 228 G HN 0.746 nan 8.290 nan 0.000 0.605 229 D N 0.005 120.490 120.400 0.142 0.000 2.193 229 D HA 0.502 5.141 4.640 -0.002 0.000 0.244 229 D C 0.129 176.477 176.300 0.080 0.000 1.064 229 D CA -0.160 53.902 54.000 0.104 0.000 0.845 229 D CB 2.225 43.061 40.800 0.059 0.000 1.148 229 D HN 0.320 nan 8.370 nan 0.000 0.464 230 V N 1.385 121.375 119.914 0.126 0.000 2.532 230 V HA 0.398 4.517 4.120 -0.002 0.000 0.295 230 V C 0.305 176.428 176.094 0.049 0.000 1.041 230 V CA -0.385 61.966 62.300 0.084 0.000 0.926 230 V CB 1.792 33.735 31.823 0.200 0.000 0.992 230 V HN 0.494 nan 8.190 nan 0.000 0.457 231 S N 3.468 119.155 115.700 -0.021 0.000 2.659 231 S HA 0.571 5.040 4.470 -0.002 0.000 0.312 231 S C 0.497 175.148 174.600 0.085 0.000 1.114 231 S CA -0.647 57.567 58.200 0.024 0.000 1.063 231 S CB 1.065 64.256 63.200 -0.016 0.000 0.996 231 S HN 0.595 nan 8.310 nan 0.000 0.478 232 L N 3.078 124.375 121.223 0.123 0.000 2.084 232 L HA 0.341 4.680 4.340 -0.002 0.000 0.202 232 L C 1.346 178.297 176.870 0.135 0.000 1.074 232 L CA 0.590 55.498 54.840 0.113 0.000 0.757 232 L CB -0.063 42.007 42.059 0.017 0.000 0.918 232 L HN 0.449 nan 8.230 nan 0.000 0.444 233 R N 0.514 121.034 120.500 0.033 0.000 2.332 233 R HA 0.148 4.487 4.340 -0.002 0.000 0.306 233 R C -0.312 176.020 176.300 0.053 0.000 1.117 233 R CA -0.306 55.756 56.100 -0.063 0.000 1.108 233 R CB 0.134 30.318 30.300 -0.193 0.000 1.126 233 R HN 0.131 nan 8.270 nan 0.000 0.548 234 F N 3.318 123.232 119.950 -0.060 0.000 2.647 234 F HA 0.397 4.923 4.527 -0.002 0.000 0.300 234 F C -0.505 175.276 175.800 -0.031 0.000 1.106 234 F CA -0.999 56.978 58.000 -0.038 0.000 1.313 234 F CB -0.225 38.756 39.000 -0.031 0.000 1.007 234 F HN 0.176 nan 8.300 nan 0.000 0.536 235 L N 0.000 121.005 121.223 -0.364 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.666 54.840 -0.290 0.000 0.813 235 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502