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 1x01_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK 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 -0.015 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 L N 1.542 122.762 121.223 -0.006 0.000 2.270 2 L HA 0.458 4.797 4.340 -0.001 0.000 0.210 2 L C 1.430 178.317 176.870 0.028 0.000 1.104 2 L CA 1.031 55.877 54.840 0.010 0.000 0.804 2 L CB -0.395 41.681 42.059 0.029 0.000 0.937 2 L HN 0.851 nan 8.230 nan 0.000 0.450 3 G N 1.421 110.236 108.800 0.025 0.000 2.295 3 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.287 3 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.287 3 G C 0.147 175.069 174.900 0.036 0.000 1.055 3 G CA -0.142 44.974 45.100 0.026 0.000 0.922 3 G HN 0.215 nan 8.290 nan 0.000 0.503 4 L N -0.561 120.692 121.223 0.049 0.000 2.456 4 L HA 0.255 4.594 4.340 -0.001 0.000 0.272 4 L C 1.340 178.231 176.870 0.035 0.000 1.189 4 L CA -0.061 54.811 54.840 0.053 0.000 0.846 4 L CB 0.595 42.698 42.059 0.073 0.000 1.111 4 L HN 0.019 nan 8.230 nan 0.000 0.475 5 K N 1.174 121.590 120.400 0.027 0.000 2.414 5 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 5 K C 0.478 177.090 176.600 0.020 0.000 1.026 5 K CA -0.044 56.256 56.287 0.021 0.000 1.108 5 K CB 0.321 32.831 32.500 0.017 0.000 0.855 5 K HN 0.744 nan 8.250 nan 0.000 0.517 6 T N -1.682 112.883 114.554 0.019 0.000 2.813 6 T HA 0.155 4.504 4.350 -0.001 0.000 0.297 6 T C 1.361 176.079 174.700 0.030 0.000 1.036 6 T CA -0.284 61.828 62.100 0.020 0.000 1.044 6 T CB 1.361 70.234 68.868 0.008 0.000 0.993 6 T HN -0.107 nan 8.240 nan 0.000 0.535 7 S N 0.440 116.163 115.700 0.039 0.000 2.404 7 S HA 0.195 4.664 4.470 -0.001 0.000 0.223 7 S C 1.624 176.260 174.600 0.059 0.000 1.040 7 S CA 0.204 58.432 58.200 0.047 0.000 0.957 7 S CB -0.270 62.959 63.200 0.049 0.000 0.826 7 S HN 0.702 nan 8.310 nan 0.000 0.491 8 I N 0.063 120.680 120.570 0.078 0.000 3.650 8 I HA 0.267 4.436 4.170 -0.001 0.000 0.261 8 I C -0.219 175.924 176.117 0.043 0.000 1.154 8 I CA 0.091 61.445 61.300 0.089 0.000 1.418 8 I CB 0.250 38.361 38.000 0.185 0.000 1.539 8 I HN 0.040 nan 8.210 nan 0.000 0.449 9 I N 2.592 123.176 120.570 0.023 0.000 2.494 9 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 9 I C 0.981 177.085 176.117 -0.022 0.000 1.106 9 I CA 0.670 61.946 61.300 -0.039 0.000 1.369 9 I CB 0.240 38.189 38.000 -0.085 0.000 1.410 9 I HN 0.561 nan 8.210 nan 0.000 0.523 10 G N 5.140 113.941 108.800 0.001 0.000 2.184 10 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 10 G C 1.059 175.992 174.900 0.054 0.000 0.995 10 G CA -0.292 44.832 45.100 0.040 0.000 0.651 10 G HN 0.622 nan 8.290 nan 0.000 0.511 11 R N -0.271 120.253 120.500 0.040 0.000 2.159 11 R HA 0.055 4.394 4.340 -0.001 0.000 0.237 11 R C 1.080 177.408 176.300 0.046 0.000 1.131 11 R CA 1.196 57.321 56.100 0.041 0.000 0.982 11 R CB -0.005 30.316 30.300 0.036 0.000 0.868 11 R HN 0.392 nan 8.270 nan 0.000 0.453 12 R N -0.425 120.106 120.500 0.053 0.000 2.626 12 R HA 0.410 4.749 4.340 -0.001 0.000 0.274 12 R C -1.621 174.731 176.300 0.086 0.000 1.031 12 R CA -0.642 55.494 56.100 0.060 0.000 0.898 12 R CB 2.852 33.180 30.300 0.047 0.000 1.222 12 R HN -0.167 nan 8.270 nan 0.000 0.455 13 V N 4.183 124.152 119.914 0.093 0.000 2.638 13 V HA 0.505 4.624 4.120 -0.001 0.000 0.306 13 V C -0.376 175.771 176.094 0.088 0.000 1.052 13 V CA -0.691 61.682 62.300 0.123 0.000 0.885 13 V CB 2.220 34.133 31.823 0.150 0.000 0.999 13 V HN 0.608 nan 8.190 nan 0.000 0.424 14 I N 5.119 125.756 120.570 0.112 0.000 2.355 14 I HA 0.413 4.582 4.170 -0.001 0.000 0.288 14 I C -1.007 175.154 176.117 0.073 0.000 0.999 14 I CA -0.643 60.687 61.300 0.051 0.000 1.163 14 I CB 1.236 39.296 38.000 0.100 0.000 1.316 14 I HN 0.702 nan 8.210 nan 0.000 0.454 15 Y N 7.668 127.869 120.300 -0.165 0.000 2.360 15 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 15 Y C -1.627 174.118 175.900 -0.260 0.000 1.039 15 Y CA -0.713 57.318 58.100 -0.116 0.000 1.109 15 Y CB 1.146 39.520 38.460 -0.143 0.000 1.201 15 Y HN 0.314 nan 8.280 nan 0.000 0.458 16 F N 4.060 123.417 119.950 -0.989 0.000 2.540 16 F HA 0.358 4.885 4.527 -0.001 0.000 0.317 16 F C 0.942 176.135 175.800 -1.012 0.000 1.104 16 F CA -0.694 56.792 58.000 -0.857 0.000 0.913 16 F CB 2.390 41.106 39.000 -0.473 0.000 1.170 16 F HN 0.600 nan 8.300 nan 0.000 0.450 17 Q N 0.669 120.162 119.800 -0.511 0.000 2.119 17 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 17 Q C -0.355 175.604 176.000 -0.069 0.000 0.972 17 Q CA 1.256 56.931 55.803 -0.213 0.000 0.847 17 Q CB 0.334 29.039 28.738 -0.055 0.000 0.903 17 Q HN 0.619 nan 8.270 nan 0.000 0.433 18 E N -0.380 119.795 120.200 -0.042 0.000 2.343 18 E HA 0.569 4.918 4.350 -0.001 0.000 0.278 18 E C -1.504 175.051 176.600 -0.074 0.000 0.910 18 E CA -0.360 56.021 56.400 -0.031 0.000 0.757 18 E CB 2.594 32.283 29.700 -0.018 0.000 1.218 18 E HN -0.007 nan 8.360 nan 0.000 0.435 19 I N 0.546 121.023 120.570 -0.155 0.000 3.004 19 I HA 0.157 4.326 4.170 -0.001 0.000 0.305 19 I C 1.109 177.109 176.117 -0.194 0.000 1.312 19 I CA -0.298 60.825 61.300 -0.295 0.000 0.992 19 I CB 2.366 39.985 38.000 -0.634 0.000 1.282 19 I HN 0.751 nan 8.210 nan 0.000 0.449 20 T N 0.649 115.102 114.554 -0.169 0.000 2.770 20 T HA 0.044 4.394 4.350 -0.001 0.000 0.263 20 T C 0.626 175.274 174.700 -0.087 0.000 1.039 20 T CA 0.914 62.958 62.100 -0.094 0.000 1.142 20 T CB -0.112 68.725 68.868 -0.051 0.000 0.868 20 T HN 0.536 nan 8.240 nan 0.000 0.435 21 S N 0.088 115.723 115.700 -0.109 0.000 2.584 21 S HA 0.412 4.881 4.470 -0.001 0.000 0.280 21 S C 0.796 175.330 174.600 -0.111 0.000 1.162 21 S CA 0.042 58.188 58.200 -0.089 0.000 0.951 21 S CB 1.361 64.575 63.200 0.023 0.000 1.108 21 S HN 0.483 nan 8.310 nan 0.000 0.464 22 T N 3.005 117.484 114.554 -0.126 0.000 2.777 22 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 22 T C 1.483 176.178 174.700 -0.008 0.000 1.040 22 T CA 1.614 63.664 62.100 -0.084 0.000 1.141 22 T CB -0.715 68.128 68.868 -0.040 0.000 0.868 22 T HN 0.541 nan 8.240 nan 0.000 0.444 23 N N 1.381 120.046 118.700 -0.057 0.000 2.069 23 N HA -0.060 4.680 4.740 -0.001 0.000 0.191 23 N C 1.949 177.463 175.510 0.006 0.000 1.031 23 N CA 1.363 54.385 53.050 -0.047 0.000 0.852 23 N CB -0.441 37.978 38.487 -0.114 0.000 1.018 23 N HN 0.436 nan 8.380 nan 0.000 0.423 24 E N -0.159 120.062 120.200 0.035 0.000 2.051 24 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 24 E C 1.670 178.296 176.600 0.042 0.000 0.991 24 E CA 0.816 57.245 56.400 0.047 0.000 0.799 24 E CB -0.468 29.271 29.700 0.065 0.000 0.748 24 E HN 0.382 nan 8.360 nan 0.000 0.449 25 F N 0.442 120.342 119.950 -0.085 0.000 2.134 25 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 25 F C 2.008 177.789 175.800 -0.032 0.000 1.097 25 F CA 1.651 59.606 58.000 -0.075 0.000 1.264 25 F CB -0.456 38.447 39.000 -0.160 0.000 1.001 25 F HN 0.089 nan 8.300 nan 0.000 0.479 26 A N -0.037 122.833 122.820 0.084 0.000 1.969 26 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 26 A C 2.193 179.725 177.584 -0.087 0.000 1.169 26 A CA 1.669 53.706 52.037 0.000 0.000 0.635 26 A CB -0.555 18.469 19.000 0.039 0.000 0.810 26 A HN 0.469 nan 8.150 nan 0.000 0.445 27 K N -0.645 119.713 120.400 -0.069 0.000 2.062 27 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 27 K C 2.050 178.597 176.600 -0.088 0.000 1.051 27 K CA 1.681 57.930 56.287 -0.064 0.000 0.941 27 K CB -0.237 32.242 32.500 -0.035 0.000 0.719 27 K HN 0.661 nan 8.250 nan 0.000 0.440 28 T N -1.863 112.612 114.554 -0.131 0.000 3.081 28 T HA 0.105 4.454 4.350 -0.001 0.000 0.255 28 T C 0.698 175.278 174.700 -0.200 0.000 1.113 28 T CA -0.301 61.716 62.100 -0.138 0.000 1.082 28 T CB 0.195 68.991 68.868 -0.119 0.000 0.939 28 T HN -0.162 nan 8.240 nan 0.000 0.506 29 S N 1.063 116.567 115.700 -0.327 0.000 2.509 29 S HA 0.471 4.940 4.470 -0.001 0.000 0.297 29 S C -1.126 173.378 174.600 -0.160 0.000 1.118 29 S CA -0.823 57.175 58.200 -0.337 0.000 1.074 29 S CB 0.818 63.563 63.200 -0.757 0.000 1.038 29 S HN 0.415 nan 8.310 nan 0.000 0.498 30 Y N 3.718 123.945 120.300 -0.122 0.000 2.480 30 Y HA 0.489 5.038 4.550 -0.001 0.000 0.341 30 Y C -0.967 174.911 175.900 -0.037 0.000 1.031 30 Y CA -0.270 57.792 58.100 -0.062 0.000 1.295 30 Y CB -0.236 38.202 38.460 -0.037 0.000 1.162 30 Y HN 0.481 nan 8.280 nan 0.000 0.523 31 L N 6.274 127.013 121.223 -0.807 0.000 2.422 31 L HA 0.381 4.720 4.340 -0.001 0.000 0.264 31 L C -0.519 175.994 176.870 -0.596 0.000 0.984 31 L CA -1.270 53.246 54.840 -0.540 0.000 0.819 31 L CB 2.323 44.251 42.059 -0.218 0.000 1.330 31 L HN 0.624 nan 8.230 nan 0.000 0.410 32 E N 1.066 121.050 120.200 -0.361 0.000 2.390 32 E HA 0.122 4.471 4.350 -0.001 0.000 0.261 32 E C -0.349 176.181 176.600 -0.117 0.000 1.076 32 E CA -0.677 55.605 56.400 -0.196 0.000 0.905 32 E CB 1.089 30.756 29.700 -0.056 0.000 0.984 32 E HN 0.558 nan 8.360 nan 0.000 0.427 33 E N 0.856 121.021 120.200 -0.059 0.000 2.442 33 E HA 0.073 4.423 4.350 -0.001 0.000 0.262 33 E C 0.670 177.253 176.600 -0.028 0.000 1.004 33 E CA 1.065 57.445 56.400 -0.033 0.000 0.928 33 E CB -0.001 29.717 29.700 0.031 0.000 0.937 33 E HN 0.817 nan 8.360 nan 0.000 0.446 34 G N 3.053 111.813 108.800 -0.066 0.000 2.195 34 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.246 34 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.246 34 G C 0.320 175.198 174.900 -0.036 0.000 0.984 34 G CA 0.249 45.312 45.100 -0.062 0.000 0.633 34 G HN 0.647 nan 8.290 nan 0.000 0.525 35 T N 1.211 115.747 114.554 -0.029 0.000 2.888 35 T HA 0.448 4.797 4.350 -0.001 0.000 0.301 35 T C 0.441 175.160 174.700 0.031 0.000 1.001 35 T CA 0.273 62.380 62.100 0.010 0.000 1.147 35 T CB 2.068 70.938 68.868 0.004 0.000 0.931 35 T HN 0.507 nan 8.240 nan 0.000 0.541 36 V N 5.348 125.312 119.914 0.083 0.000 2.398 36 V HA 0.396 4.515 4.120 -0.001 0.000 0.286 36 V C -0.097 176.101 176.094 0.172 0.000 1.026 36 V CA -0.932 61.441 62.300 0.121 0.000 0.868 36 V CB 1.434 33.368 31.823 0.186 0.000 0.982 36 V HN 0.690 nan 8.190 nan 0.000 0.443 37 I N 5.510 126.181 120.570 0.168 0.000 2.339 37 I HA 0.549 4.719 4.170 -0.001 0.000 0.290 37 I C -0.167 176.058 176.117 0.180 0.000 0.994 37 I CA -0.347 61.075 61.300 0.203 0.000 1.191 37 I CB 1.435 39.563 38.000 0.214 0.000 1.343 37 I HN 0.393 nan 8.210 nan 0.000 0.458 38 V N 5.865 125.904 119.914 0.208 0.000 2.925 38 V HA 0.947 5.066 4.120 -0.001 0.000 0.311 38 V C -1.006 175.203 176.094 0.191 0.000 1.104 38 V CA -0.301 62.115 62.300 0.195 0.000 0.954 38 V CB 2.137 34.068 31.823 0.181 0.000 1.022 38 V HN 0.924 nan 8.190 nan 0.000 0.427 39 A N 3.498 126.425 122.820 0.178 0.000 2.515 39 A HA 0.641 4.960 4.320 -0.001 0.000 0.298 39 A C 0.118 177.853 177.584 0.252 0.000 1.059 39 A CA -0.356 51.757 52.037 0.128 0.000 0.698 39 A CB 1.620 20.632 19.000 0.021 0.000 1.289 39 A HN 0.779 nan 8.150 nan 0.000 0.404 40 D N 0.520 121.042 120.400 0.203 0.000 2.178 40 D HA -0.036 4.604 4.640 -0.001 0.000 0.201 40 D C 0.486 177.015 176.300 0.381 0.000 0.980 40 D CA 2.043 56.201 54.000 0.263 0.000 0.842 40 D CB 0.135 41.058 40.800 0.205 0.000 0.948 40 D HN 0.687 nan 8.370 nan 0.000 0.472 41 K N -0.788 119.772 120.400 0.266 0.000 2.587 41 K HA 0.351 4.670 4.320 -0.001 0.000 0.276 41 K C -1.381 175.190 176.600 -0.048 0.000 0.956 41 K CA -0.836 55.534 56.287 0.139 0.000 0.857 41 K CB 1.605 34.158 32.500 0.088 0.000 1.431 41 K HN -0.273 nan 8.250 nan 0.000 0.420 42 Q N 1.235 120.897 119.800 -0.230 0.000 2.282 42 Q HA 0.231 4.570 4.340 -0.001 0.000 0.260 42 Q C 0.134 176.039 176.000 -0.160 0.000 0.964 42 Q CA -0.611 55.071 55.803 -0.202 0.000 0.880 42 Q CB 2.133 30.715 28.738 -0.260 0.000 1.286 42 Q HN 0.874 nan 8.270 nan 0.000 0.445 43 T N -1.276 113.215 114.554 -0.106 0.000 3.065 43 T HA 0.215 4.565 4.350 -0.001 0.000 0.252 43 T C 0.899 175.566 174.700 -0.055 0.000 1.099 43 T CA 0.333 62.388 62.100 -0.075 0.000 1.063 43 T CB 0.253 69.088 68.868 -0.055 0.000 0.948 43 T HN 0.514 nan 8.240 nan 0.000 0.506 44 M N 1.712 121.285 119.600 -0.045 0.000 4.145 44 M HA 0.345 4.824 4.480 -0.001 0.000 0.493 44 M C 0.390 176.737 176.300 0.080 0.000 1.957 44 M CA -0.644 54.661 55.300 0.008 0.000 0.584 44 M CB 1.338 33.945 32.600 0.011 0.000 1.446 44 M HN 0.288 nan 8.290 nan 0.000 0.557 45 G N 0.668 109.473 108.800 0.008 0.000 2.527 45 G HA2 0.432 4.391 3.960 -0.001 0.000 0.248 45 G HA3 0.432 4.391 3.960 -0.001 0.000 0.248 45 G C -0.737 174.241 174.900 0.130 0.000 1.231 45 G CA 0.154 45.243 45.100 -0.018 0.000 0.838 45 G HN 0.737 nan 8.290 nan 0.000 0.570 46 H N -1.697 117.381 119.070 0.013 0.000 3.016 46 H HA 0.716 5.271 4.556 -0.001 0.000 0.362 46 H C 0.244 175.593 175.328 0.035 0.000 1.233 46 H CA -0.736 55.346 56.048 0.056 0.000 1.124 46 H CB 1.184 30.950 29.762 0.007 0.000 1.850 46 H HN 0.733 nan 8.280 nan 0.000 0.549 47 G N -0.095 108.818 108.800 0.188 0.000 2.531 47 G HA2 0.219 4.178 3.960 -0.001 0.000 0.313 47 G HA3 0.219 4.178 3.960 -0.001 0.000 0.313 47 G C 0.581 175.514 174.900 0.055 0.000 1.238 47 G CA -0.882 44.282 45.100 0.107 0.000 0.994 47 G HN 0.819 nan 8.290 nan 0.000 0.493 48 R N -0.964 119.541 120.500 0.008 0.000 2.096 48 R HA -0.026 4.313 4.340 -0.001 0.000 0.240 48 R C 1.467 177.775 176.300 0.013 0.000 1.139 48 R CA 1.365 57.453 56.100 -0.021 0.000 0.952 48 R CB -0.320 29.954 30.300 -0.044 0.000 0.854 48 R HN 0.393 nan 8.270 nan 0.000 0.436 49 L N 0.964 122.212 121.223 0.042 0.000 2.728 49 L HA 0.155 4.494 4.340 -0.001 0.000 0.235 49 L C -0.018 176.881 176.870 0.049 0.000 1.197 49 L CA -0.152 54.709 54.840 0.036 0.000 0.992 49 L CB 0.059 42.139 42.059 0.034 0.000 1.263 49 L HN 0.391 nan 8.230 nan 0.000 0.484 50 N N 0.693 119.436 118.700 0.072 0.000 2.878 50 N HA -0.176 4.563 4.740 -0.001 0.000 0.247 50 N C 0.294 175.852 175.510 0.080 0.000 1.021 50 N CA 0.827 53.923 53.050 0.075 0.000 0.873 50 N CB -0.540 37.964 38.487 0.028 0.000 1.128 50 N HN 0.377 nan 8.380 nan 0.000 0.571 51 R N 1.602 122.161 120.500 0.099 0.000 2.390 51 R HA 0.168 4.507 4.340 -0.001 0.000 0.291 51 R C 0.731 177.113 176.300 0.137 0.000 1.070 51 R CA -0.388 55.767 56.100 0.091 0.000 1.014 51 R CB 0.839 31.183 30.300 0.073 0.000 1.007 51 R HN 0.107 nan 8.270 nan 0.000 0.466 52 K N 3.241 123.695 120.400 0.090 0.000 2.473 52 K HA -0.128 4.192 4.320 -0.001 0.000 0.277 52 K C -0.814 175.856 176.600 0.117 0.000 1.052 52 K CA 0.283 56.630 56.287 0.100 0.000 1.114 52 K CB 0.456 32.974 32.500 0.030 0.000 0.869 52 K HN 0.531 nan 8.250 nan 0.000 0.481 53 W N 6.366 127.630 121.300 -0.059 0.000 2.335 53 W HA 0.156 4.815 4.660 -0.002 0.000 0.307 53 W C -0.802 175.594 176.519 -0.205 0.000 1.117 53 W CA -0.673 56.603 57.345 -0.115 0.000 1.228 53 W CB 0.898 30.278 29.460 -0.133 0.000 1.240 53 W HN 0.583 nan 8.180 nan 0.000 0.468 54 E N 3.394 123.282 120.200 -0.521 0.000 2.351 54 E HA 0.055 4.405 4.350 -0.001 0.000 0.266 54 E C -0.335 175.931 176.600 -0.557 0.000 1.031 54 E CA 0.342 56.489 56.400 -0.421 0.000 0.911 54 E CB 0.963 30.448 29.700 -0.357 0.000 0.986 54 E HN 0.242 nan 8.360 nan 0.000 0.446 55 S N 5.136 120.504 115.700 -0.554 0.000 2.139 55 S HA 0.252 4.721 4.470 -0.001 0.000 0.183 55 S C -2.254 172.031 174.600 -0.525 0.000 1.473 55 S CA -1.051 56.410 58.200 -1.232 0.000 1.263 55 S CB 0.779 63.130 63.200 -1.414 0.000 1.170 55 S HN 0.359 nan 8.310 nan 0.000 0.430 56 P HA 0.235 nan 4.420 nan 0.000 0.276 56 P C -0.314 177.220 177.300 0.390 0.000 1.261 56 P CA -0.463 62.724 63.100 0.145 0.000 0.800 56 P CB 0.790 32.551 31.700 0.101 0.000 1.066 57 E N -0.542 119.807 120.200 0.248 0.000 2.442 57 E HA 0.237 4.586 4.350 -0.001 0.000 0.262 57 E C 1.024 177.744 176.600 0.200 0.000 1.004 57 E CA 1.093 57.635 56.400 0.237 0.000 0.928 57 E CB -0.254 29.529 29.700 0.138 0.000 0.937 57 E HN 0.835 nan 8.360 nan 0.000 0.446 58 G N 2.056 110.938 108.800 0.137 0.000 2.278 58 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.210 58 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.210 58 G C 0.480 175.340 174.900 -0.066 0.000 1.000 58 G CA -0.299 44.828 45.100 0.045 0.000 0.635 58 G HN 0.806 nan 8.290 nan 0.000 0.495 59 G N -0.558 108.172 108.800 -0.117 0.000 2.522 59 G HA2 0.668 4.627 3.960 -0.001 0.000 0.304 59 G HA3 0.668 4.627 3.960 -0.001 0.000 0.304 59 G C -0.744 173.418 174.900 -1.231 0.000 1.210 59 G CA -0.502 44.133 45.100 -0.775 0.000 0.960 59 G HN 0.898 nan 8.290 nan 0.000 0.497 60 L N 0.532 120.982 121.223 -1.289 0.000 2.277 60 L HA 0.575 4.915 4.340 -0.001 0.000 0.284 60 L C -1.402 175.048 176.870 -0.701 0.000 1.028 60 L CA -1.134 53.259 54.840 -0.746 0.000 0.835 60 L CB 0.267 42.120 42.059 -0.343 0.000 1.215 60 L HN 0.509 nan 8.230 nan 0.000 0.425 61 W N 7.622 128.958 121.300 0.061 0.000 2.336 61 W HA 0.621 5.281 4.660 -0.001 0.000 0.315 61 W C -0.905 175.617 176.519 0.005 0.000 1.016 61 W CA -0.968 56.381 57.345 0.006 0.000 1.318 61 W CB 0.941 30.407 29.460 0.009 0.000 1.247 61 W HN 0.360 nan 8.180 nan 0.000 0.414 62 L N 0.494 121.808 121.223 0.152 0.000 2.479 62 L HA 0.938 5.277 4.340 -0.001 0.000 0.255 62 L C -0.413 176.473 176.870 0.026 0.000 1.026 62 L CA -1.234 53.670 54.840 0.107 0.000 0.842 62 L CB 1.877 44.028 42.059 0.153 0.000 1.444 62 L HN 0.048 nan 8.230 nan 0.000 0.409 63 S N 0.769 116.486 115.700 0.030 0.000 2.541 63 S HA 0.845 5.314 4.470 -0.001 0.000 0.280 63 S C -0.802 173.792 174.600 -0.009 0.000 1.112 63 S CA -0.411 57.779 58.200 -0.017 0.000 0.925 63 S CB 1.477 64.668 63.200 -0.015 0.000 1.067 63 S HN 0.582 nan 8.310 nan 0.000 0.479 64 I N 2.040 122.573 120.570 -0.061 0.000 2.465 64 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 64 I C -0.766 175.284 176.117 -0.111 0.000 1.014 64 I CA -1.066 60.182 61.300 -0.086 0.000 1.093 64 I CB 1.878 39.791 38.000 -0.144 0.000 1.267 64 I HN 0.252 nan 8.210 nan 0.000 0.431 65 V N 7.268 127.123 119.914 -0.099 0.000 2.432 65 V HA 0.439 4.558 4.120 -0.001 0.000 0.275 65 V C 0.098 176.105 176.094 -0.145 0.000 1.043 65 V CA -0.197 62.039 62.300 -0.106 0.000 0.925 65 V CB 1.049 32.818 31.823 -0.091 0.000 0.985 65 V HN 0.466 nan 8.190 nan 0.000 0.466 66 L N 3.476 124.618 121.223 -0.136 0.000 2.350 66 L HA 0.672 5.011 4.340 -0.001 0.000 0.260 66 L C -0.021 176.848 176.870 -0.003 0.000 1.015 66 L CA -0.445 54.316 54.840 -0.132 0.000 0.821 66 L CB 2.357 44.257 42.059 -0.264 0.000 1.370 66 L HN 0.520 nan 8.230 nan 0.000 0.416 67 S N 1.547 117.304 115.700 0.096 0.000 2.512 67 S HA 0.308 4.778 4.470 -0.001 0.000 0.161 67 S C -2.604 172.103 174.600 0.179 0.000 1.383 67 S CA -0.900 57.365 58.200 0.108 0.000 1.248 67 S CB 0.380 63.626 63.200 0.077 0.000 1.488 67 S HN 0.372 nan 8.310 nan 0.000 0.382 68 P HA 0.094 nan 4.420 nan 0.000 0.260 68 P C -0.575 176.819 177.300 0.157 0.000 1.185 68 P CA -0.138 63.135 63.100 0.288 0.000 0.763 68 P CB 0.411 32.369 31.700 0.430 0.000 0.776 69 K N 3.446 123.902 120.400 0.092 0.000 2.751 69 K HA 0.217 4.536 4.320 -0.001 0.000 0.252 69 K C 0.412 177.014 176.600 0.003 0.000 1.277 69 K CA -0.298 56.015 56.287 0.043 0.000 1.226 69 K CB -0.451 32.063 32.500 0.024 0.000 1.658 69 K HN 0.367 nan 8.250 nan 0.000 0.303 70 V N -1.890 118.035 119.914 0.018 0.000 3.074 70 V HA 0.634 4.753 4.120 -0.001 0.000 0.314 70 V C -2.578 173.513 176.094 -0.005 0.000 1.117 70 V CA -2.868 59.408 62.300 -0.040 0.000 1.014 70 V CB 1.436 33.189 31.823 -0.117 0.000 1.057 70 V HN 0.078 nan 8.190 nan 0.000 0.438 71 P HA 0.103 nan 4.420 nan 0.000 0.267 71 P C 0.501 177.818 177.300 0.029 0.000 1.201 71 P CA 0.204 63.301 63.100 -0.005 0.000 0.775 71 P CB 0.503 32.187 31.700 -0.026 0.000 0.854 72 Q N 3.790 123.614 119.800 0.040 0.000 2.062 72 Q HA -0.285 4.054 4.340 -0.001 0.000 0.209 72 Q C 1.842 177.888 176.000 0.078 0.000 0.996 72 Q CA 2.740 58.579 55.803 0.059 0.000 0.859 72 Q CB -0.702 28.069 28.738 0.055 0.000 0.920 72 Q HN 0.507 nan 8.270 nan 0.000 0.415 73 K N -0.395 120.050 120.400 0.074 0.000 2.127 73 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 73 K C 1.419 178.068 176.600 0.082 0.000 1.047 73 K CA 2.010 58.349 56.287 0.087 0.000 0.927 73 K CB -0.420 32.093 32.500 0.022 0.000 0.716 73 K HN 0.271 nan 8.250 nan 0.000 0.450 74 D N 0.783 121.231 120.400 0.079 0.000 2.234 74 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 74 D C 1.965 178.449 176.300 0.307 0.000 0.962 74 D CA 0.594 54.696 54.000 0.171 0.000 0.855 74 D CB 0.013 40.858 40.800 0.075 0.000 0.951 74 D HN 0.102 nan 8.370 nan 0.000 0.500 75 L N 0.991 122.348 121.223 0.223 0.000 2.085 75 L HA -0.195 4.145 4.340 -0.001 0.000 0.218 75 L C -0.431 176.526 176.870 0.144 0.000 1.080 75 L CA 2.036 56.990 54.840 0.190 0.000 0.776 75 L CB -2.516 39.611 42.059 0.113 0.000 0.891 75 L HN 0.061 nan 8.230 nan 0.000 0.437 76 P HA -0.152 nan 4.420 nan 0.000 0.221 76 P C 1.326 178.767 177.300 0.235 0.000 1.145 76 P CA 1.214 64.392 63.100 0.131 0.000 0.795 76 P CB -0.037 31.702 31.700 0.065 0.000 0.775 77 K N -0.930 119.625 120.400 0.258 0.000 2.525 77 K HA 0.039 4.358 4.320 -0.001 0.000 0.192 77 K C 1.538 178.085 176.600 -0.087 0.000 1.029 77 K CA 0.225 56.648 56.287 0.226 0.000 1.029 77 K CB -0.244 32.547 32.500 0.485 0.000 0.814 77 K HN 0.114 nan 8.250 nan 0.000 0.503 78 I N 0.691 121.149 120.570 -0.185 0.000 2.264 78 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 78 I C 2.265 178.226 176.117 -0.261 0.000 1.111 78 I CA 1.163 62.290 61.300 -0.289 0.000 1.382 78 I CB -1.005 36.876 38.000 -0.197 0.000 1.060 78 I HN 0.003 nan 8.210 nan 0.000 0.418 79 V N 0.988 120.707 119.914 -0.325 0.000 2.392 79 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 79 V C 2.412 178.316 176.094 -0.316 0.000 1.059 79 V CA 1.851 63.930 62.300 -0.368 0.000 1.051 79 V CB -0.492 31.043 31.823 -0.480 0.000 0.658 79 V HN 0.177 nan 8.190 nan 0.000 0.455 80 F N -0.214 119.663 119.950 -0.123 0.000 2.293 80 F HA 0.006 4.533 4.527 -0.002 0.000 0.300 80 F C 2.078 177.823 175.800 -0.091 0.000 1.086 80 F CA 1.050 58.987 58.000 -0.105 0.000 1.375 80 F CB -0.829 38.122 39.000 -0.081 0.000 1.045 80 F HN 0.138 nan 8.300 nan 0.000 0.516 81 L N -0.505 120.732 121.223 0.023 0.000 2.046 81 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 81 L C 2.773 179.625 176.870 -0.031 0.000 1.077 81 L CA 1.432 56.258 54.840 -0.022 0.000 0.747 81 L CB -1.445 40.545 42.059 -0.114 0.000 0.896 81 L HN 0.252 nan 8.230 nan 0.000 0.432 82 G N -0.341 108.416 108.800 -0.071 0.000 2.421 82 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 82 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 82 G C 1.789 176.663 174.900 -0.043 0.000 1.171 82 G CA 0.839 45.892 45.100 -0.079 0.000 0.775 82 G HN 0.455 nan 8.290 nan 0.000 0.543 83 A N 0.120 122.933 122.820 -0.012 0.000 1.883 83 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 83 A C 2.621 180.223 177.584 0.030 0.000 1.186 83 A CA 2.041 54.092 52.037 0.023 0.000 0.624 83 A CB -0.773 18.275 19.000 0.081 0.000 0.822 83 A HN 0.285 nan 8.150 nan 0.000 0.444 84 V N -0.026 119.915 119.914 0.045 0.000 2.343 84 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 84 V C 2.821 178.924 176.094 0.015 0.000 1.051 84 V CA 1.876 64.196 62.300 0.033 0.000 1.036 84 V CB -1.522 30.326 31.823 0.042 0.000 0.654 84 V HN 0.629 nan 8.190 nan 0.000 0.451 85 G N -0.123 108.678 108.800 0.001 0.000 2.440 85 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 85 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 85 G C 1.684 176.573 174.900 -0.019 0.000 1.154 85 G CA 1.294 46.386 45.100 -0.014 0.000 0.767 85 G HN 0.380 nan 8.290 nan 0.000 0.552 86 V N 0.411 120.310 119.914 -0.024 0.000 2.295 86 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 86 V C 3.051 179.140 176.094 -0.008 0.000 1.049 86 V CA 1.545 63.828 62.300 -0.028 0.000 1.024 86 V CB -0.397 31.411 31.823 -0.025 0.000 0.648 86 V HN 0.255 nan 8.190 nan 0.000 0.447 87 V N -0.028 119.889 119.914 0.006 0.000 2.332 87 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 87 V C 2.403 178.511 176.094 0.023 0.000 1.055 87 V CA 2.253 64.561 62.300 0.014 0.000 1.038 87 V CB -0.695 31.137 31.823 0.016 0.000 0.651 87 V HN 0.643 nan 8.190 nan 0.000 0.450 88 E N -0.407 119.807 120.200 0.023 0.000 2.110 88 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 88 E C 2.288 178.923 176.600 0.058 0.000 0.988 88 E CA 1.713 58.133 56.400 0.032 0.000 0.804 88 E CB -0.289 29.425 29.700 0.024 0.000 0.745 88 E HN 0.558 nan 8.360 nan 0.000 0.458 89 T N 1.478 116.065 114.554 0.054 0.000 2.737 89 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 89 T C 1.945 176.746 174.700 0.169 0.000 1.038 89 T CA 0.709 62.872 62.100 0.104 0.000 1.144 89 T CB -0.167 68.707 68.868 0.010 0.000 0.866 89 T HN 0.073 nan 8.240 nan 0.000 0.434 90 L N 0.792 122.057 121.223 0.069 0.000 2.042 90 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 90 L C 2.703 179.656 176.870 0.139 0.000 1.076 90 L CA 1.481 56.365 54.840 0.074 0.000 0.749 90 L CB -0.477 41.595 42.059 0.023 0.000 0.893 90 L HN 0.233 nan 8.230 nan 0.000 0.432 91 K N 0.508 120.967 120.400 0.099 0.000 2.097 91 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 91 K C 1.869 178.522 176.600 0.089 0.000 1.049 91 K CA 1.530 57.863 56.287 0.077 0.000 0.933 91 K CB 0.014 32.541 32.500 0.045 0.000 0.717 91 K HN 0.338 nan 8.250 nan 0.000 0.442 92 E N -0.718 119.556 120.200 0.124 0.000 2.204 92 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 92 E C 0.784 177.354 176.600 -0.050 0.000 0.990 92 E CA 0.883 57.310 56.400 0.046 0.000 0.821 92 E CB 0.013 29.759 29.700 0.077 0.000 0.750 92 E HN 0.285 nan 8.360 nan 0.000 0.477 93 F N 0.027 119.971 119.950 -0.009 0.000 2.639 93 F HA 0.191 4.717 4.527 -0.002 0.000 0.300 93 F C 0.500 176.297 175.800 -0.005 0.000 1.109 93 F CA -0.128 57.868 58.000 -0.007 0.000 1.335 93 F CB 0.402 39.397 39.000 -0.008 0.000 1.014 93 F HN -0.276 nan 8.300 nan 0.000 0.537 94 S N 0.806 116.570 115.700 0.107 0.000 3.748 94 S HA -0.196 4.273 4.470 -0.001 0.000 0.329 94 S C -0.066 174.576 174.600 0.071 0.000 1.104 94 S CA 0.285 58.523 58.200 0.064 0.000 0.954 94 S CB -2.084 61.140 63.200 0.039 0.000 0.910 94 S HN 0.340 nan 8.310 nan 0.000 0.494 95 I N 1.230 121.850 120.570 0.085 0.000 2.466 95 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 95 I C -0.280 175.860 176.117 0.039 0.000 1.026 95 I CA -0.652 60.683 61.300 0.058 0.000 1.078 95 I CB 1.786 39.821 38.000 0.058 0.000 1.249 95 I HN -0.018 nan 8.210 nan 0.000 0.429 96 D N 5.779 126.191 120.400 0.021 0.000 2.479 96 D HA 0.326 4.966 4.640 -0.001 0.000 0.218 96 D C 0.180 176.476 176.300 -0.006 0.000 1.131 96 D CA -0.049 53.956 54.000 0.008 0.000 0.916 96 D CB 0.820 41.621 40.800 0.001 0.000 1.022 96 D HN 0.630 nan 8.370 nan 0.000 0.515 97 G N 3.141 111.940 108.800 -0.002 0.000 2.377 97 G HA2 0.528 4.487 3.960 -0.001 0.000 0.299 97 G HA3 0.528 4.487 3.960 -0.001 0.000 0.299 97 G C -0.269 174.619 174.900 -0.021 0.000 1.150 97 G CA -0.757 44.337 45.100 -0.010 0.000 0.847 97 G HN 0.437 nan 8.290 nan 0.000 0.501 98 R N 1.146 121.620 120.500 -0.043 0.000 2.599 98 R HA 0.355 4.695 4.340 -0.001 0.000 0.295 98 R C -0.403 175.888 176.300 -0.014 0.000 0.963 98 R CA -0.847 55.223 56.100 -0.049 0.000 0.883 98 R CB 2.484 32.713 30.300 -0.119 0.000 1.171 98 R HN 0.426 nan 8.270 nan 0.000 0.450 99 I N 2.643 123.230 120.570 0.028 0.000 2.452 99 I HA 0.062 4.231 4.170 -0.001 0.000 0.287 99 I C 0.517 176.728 176.117 0.155 0.000 1.079 99 I CA 0.165 61.516 61.300 0.086 0.000 1.387 99 I CB 0.531 38.591 38.000 0.100 0.000 1.404 99 I HN 0.322 nan 8.210 nan 0.000 0.522 100 K N 7.831 128.346 120.400 0.191 0.000 2.266 100 K HA 0.096 4.415 4.320 -0.001 0.000 0.274 100 K C -0.567 176.194 176.600 0.268 0.000 1.090 100 K CA -0.669 55.803 56.287 0.307 0.000 0.925 100 K CB 0.547 33.238 32.500 0.318 0.000 1.225 100 K HN 0.529 nan 8.250 nan 0.000 0.458 101 W N 8.033 129.406 121.300 0.121 0.000 2.391 101 W HA -0.041 4.618 4.660 -0.001 0.000 0.339 101 W C -1.763 174.803 176.519 0.078 0.000 1.252 101 W CA -0.853 56.556 57.345 0.107 0.000 1.304 101 W CB 0.872 30.383 29.460 0.085 0.000 1.179 101 W HN 0.543 nan 8.180 nan 0.000 0.567 102 P HA 0.004 nan 4.420 nan 0.000 0.277 102 P C 0.125 177.246 177.300 -0.298 0.000 1.260 102 P CA 0.757 63.371 63.100 -0.810 0.000 0.878 102 P CB 0.558 31.356 31.700 -1.504 0.000 1.319 103 N N -0.625 117.951 118.700 -0.206 0.000 2.194 103 N HA 0.088 4.827 4.740 -0.001 0.000 0.231 103 N C -0.657 174.831 175.510 -0.036 0.000 1.247 103 N CA -0.112 52.857 53.050 -0.134 0.000 0.884 103 N CB 0.232 38.613 38.487 -0.176 0.000 1.146 103 N HN -0.107 nan 8.380 nan 0.000 0.516 104 D N 0.401 120.818 120.400 0.028 0.000 2.350 104 D HA 0.429 5.068 4.640 -0.001 0.000 0.238 104 D C -0.588 175.767 176.300 0.091 0.000 0.989 104 D CA -0.476 53.573 54.000 0.082 0.000 0.921 104 D CB 3.143 44.019 40.800 0.126 0.000 1.297 104 D HN -0.210 nan 8.370 nan 0.000 0.490 105 V N 1.704 121.674 119.914 0.093 0.000 2.495 105 V HA 0.482 4.601 4.120 -0.001 0.000 0.298 105 V C -0.088 176.046 176.094 0.066 0.000 1.031 105 V CA -0.681 61.659 62.300 0.067 0.000 0.871 105 V CB 1.594 33.446 31.823 0.048 0.000 0.988 105 V HN 0.301 nan 8.190 nan 0.000 0.432 106 L N 4.485 125.723 121.223 0.024 0.000 2.341 106 L HA 0.785 5.125 4.340 -0.001 0.000 0.267 106 L C -0.969 175.875 176.870 -0.043 0.000 1.009 106 L CA -1.061 53.778 54.840 -0.002 0.000 0.819 106 L CB 2.367 44.397 42.059 -0.049 0.000 1.323 106 L HN 0.307 nan 8.230 nan 0.000 0.425 107 V N 1.667 121.568 119.914 -0.023 0.000 2.409 107 V HA 0.309 4.428 4.120 -0.001 0.000 0.290 107 V C -0.250 175.839 176.094 -0.009 0.000 1.017 107 V CA -0.699 61.588 62.300 -0.021 0.000 0.841 107 V CB 1.219 33.045 31.823 0.005 0.000 1.003 107 V HN 0.890 nan 8.190 nan 0.000 0.426 108 N N 4.496 123.180 118.700 -0.028 0.000 2.727 108 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 108 N C 0.167 175.765 175.510 0.147 0.000 1.048 108 N CA 1.145 54.224 53.050 0.049 0.000 0.714 108 N CB -1.154 37.370 38.487 0.061 0.000 0.959 108 N HN 0.967 nan 8.380 nan 0.000 0.544 109 Y N -3.118 117.169 120.300 -0.021 0.000 4.881 109 Y HA -0.319 4.230 4.550 -0.001 0.000 0.241 109 Y C 0.563 176.485 175.900 0.037 0.000 0.985 109 Y CA 1.437 59.531 58.100 -0.011 0.000 1.976 109 Y CB -1.251 37.181 38.460 -0.046 0.000 1.528 109 Y HN 0.250 nan 8.280 nan 0.000 0.581 110 K N 1.236 121.705 120.400 0.115 0.000 2.185 110 K HA 0.313 4.632 4.320 -0.001 0.000 0.269 110 K C 0.126 176.770 176.600 0.074 0.000 0.987 110 K CA -1.011 55.333 56.287 0.094 0.000 0.865 110 K CB 1.526 34.066 32.500 0.066 0.000 1.090 110 K HN 0.001 nan 8.250 nan 0.000 0.450 111 K N 3.687 124.137 120.400 0.083 0.000 2.412 111 K HA 0.033 4.352 4.320 -0.001 0.000 0.284 111 K C 0.404 177.054 176.600 0.083 0.000 1.046 111 K CA 0.210 56.553 56.287 0.092 0.000 0.999 111 K CB 0.368 32.924 32.500 0.094 0.000 0.941 111 K HN 0.624 nan 8.250 nan 0.000 0.474 112 I N 2.580 123.213 120.570 0.104 0.000 4.312 112 I HA 0.208 4.378 4.170 -0.001 0.000 0.324 112 I C -0.370 175.852 176.117 0.175 0.000 1.298 112 I CA 0.037 61.398 61.300 0.101 0.000 1.231 112 I CB 0.730 38.762 38.000 0.053 0.000 1.152 112 I HN 0.661 nan 8.210 nan 0.000 0.421 113 A N -0.309 122.645 122.820 0.223 0.000 2.594 113 A HA 0.763 5.082 4.320 -0.001 0.000 0.295 113 A C -0.740 177.027 177.584 0.305 0.000 1.071 113 A CA -0.205 51.996 52.037 0.274 0.000 0.685 113 A CB 1.234 20.297 19.000 0.106 0.000 1.285 113 A HN 0.164 nan 8.150 nan 0.000 0.405 114 G N -0.283 108.612 108.800 0.159 0.000 2.662 114 G HA2 0.609 4.568 3.960 -0.001 0.000 0.302 114 G HA3 0.609 4.568 3.960 -0.001 0.000 0.302 114 G C -1.460 173.263 174.900 -0.295 0.000 1.389 114 G CA -0.471 44.572 45.100 -0.096 0.000 0.998 114 G HN 1.071 nan 8.290 nan 0.000 0.502 115 V N 2.120 121.913 119.914 -0.202 0.000 2.495 115 V HA 0.666 4.786 4.120 -0.001 0.000 0.298 115 V C -0.690 175.269 176.094 -0.225 0.000 1.031 115 V CA -0.831 61.340 62.300 -0.214 0.000 0.871 115 V CB 1.563 33.291 31.823 -0.158 0.000 0.988 115 V HN 0.707 nan 8.190 nan 0.000 0.432 116 L N 6.102 127.181 121.223 -0.239 0.000 2.406 116 L HA 0.751 5.090 4.340 -0.001 0.000 0.272 116 L C -0.919 175.847 176.870 -0.174 0.000 0.980 116 L CA -0.101 54.615 54.840 -0.207 0.000 0.831 116 L CB 1.966 43.876 42.059 -0.250 0.000 1.253 116 L HN 0.427 nan 8.230 nan 0.000 0.406 117 V N 4.729 124.555 119.914 -0.146 0.000 2.417 117 V HA 0.586 4.705 4.120 -0.001 0.000 0.291 117 V C -0.300 175.739 176.094 -0.090 0.000 1.024 117 V CA -0.516 61.709 62.300 -0.125 0.000 0.861 117 V CB 1.604 33.346 31.823 -0.135 0.000 0.985 117 V HN 0.799 nan 8.190 nan 0.000 0.436 118 E N 2.452 122.607 120.200 -0.075 0.000 2.288 118 E HA 0.699 5.048 4.350 -0.001 0.000 0.268 118 E C -0.123 176.451 176.600 -0.044 0.000 0.885 118 E CA -0.710 55.661 56.400 -0.049 0.000 0.767 118 E CB 2.494 32.175 29.700 -0.032 0.000 1.220 118 E HN 0.813 nan 8.360 nan 0.000 0.427 119 G N 2.453 111.234 108.800 -0.031 0.000 4.138 119 G HA2 0.101 4.060 3.960 -0.001 0.000 0.335 119 G HA3 0.101 4.060 3.960 -0.001 0.000 0.335 119 G C -0.464 174.427 174.900 -0.014 0.000 1.517 119 G CA -0.398 44.688 45.100 -0.022 0.000 0.960 119 G HN 0.126 nan 8.290 nan 0.000 0.493 120 K N 1.817 122.207 120.400 -0.017 0.000 2.383 120 K HA 0.446 4.765 4.320 -0.001 0.000 0.286 120 K C 1.232 177.830 176.600 -0.003 0.000 1.051 120 K CA 1.099 57.379 56.287 -0.012 0.000 0.974 120 K CB 0.644 33.133 32.500 -0.017 0.000 0.968 120 K HN 0.822 nan 8.250 nan 0.000 0.475 121 G N 4.772 113.573 108.800 0.002 0.000 2.564 121 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.273 121 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.273 121 G C 0.338 175.247 174.900 0.015 0.000 1.242 121 G CA 0.412 45.518 45.100 0.011 0.000 0.951 121 G HN 0.739 nan 8.290 nan 0.000 0.564 122 D N 1.158 121.573 120.400 0.025 0.000 2.340 122 D HA 0.204 4.843 4.640 -0.001 0.000 0.220 122 D C 1.236 177.555 176.300 0.032 0.000 1.039 122 D CA 1.007 55.025 54.000 0.031 0.000 0.866 122 D CB 0.038 40.861 40.800 0.038 0.000 0.913 122 D HN 0.689 nan 8.370 nan 0.000 0.523 123 K N 0.035 120.447 120.400 0.020 0.000 2.123 123 K HA 0.405 4.724 4.320 -0.001 0.000 0.259 123 K C -0.568 176.028 176.600 -0.006 0.000 0.960 123 K CA -0.699 55.593 56.287 0.008 0.000 0.872 123 K CB 1.833 34.328 32.500 -0.010 0.000 1.079 123 K HN -0.253 nan 8.250 nan 0.000 0.440 124 I N 2.690 123.251 120.570 -0.015 0.000 2.412 124 I HA 0.249 4.418 4.170 -0.001 0.000 0.296 124 I C -0.549 175.529 176.117 -0.065 0.000 0.987 124 I CA -1.101 60.179 61.300 -0.033 0.000 1.180 124 I CB 1.725 39.712 38.000 -0.023 0.000 1.340 124 I HN 0.475 nan 8.210 nan 0.000 0.455 125 V N 6.620 126.492 119.914 -0.070 0.000 2.357 125 V HA 0.280 4.399 4.120 -0.001 0.000 0.284 125 V C -0.261 175.771 176.094 -0.104 0.000 1.018 125 V CA -0.747 61.504 62.300 -0.082 0.000 0.841 125 V CB 1.893 33.678 31.823 -0.064 0.000 0.991 125 V HN 0.433 nan 8.190 nan 0.000 0.437 126 L N 5.888 127.036 121.223 -0.125 0.000 2.259 126 L HA 0.778 5.117 4.340 -0.001 0.000 0.288 126 L C 0.563 177.352 176.870 -0.135 0.000 1.051 126 L CA 0.181 54.935 54.840 -0.143 0.000 0.824 126 L CB 0.646 42.603 42.059 -0.170 0.000 1.206 126 L HN 0.632 nan 8.230 nan 0.000 0.429 127 G N 6.396 115.104 108.800 -0.154 0.000 2.343 127 G HA2 0.635 4.595 3.960 -0.001 0.000 0.319 127 G HA3 0.635 4.595 3.960 -0.001 0.000 0.319 127 G C -0.850 173.929 174.900 -0.201 0.000 1.126 127 G CA -0.440 44.556 45.100 -0.172 0.000 0.889 127 G HN 0.610 nan 8.290 nan 0.000 0.457 128 I N 1.459 121.926 120.570 -0.171 0.000 2.533 128 I HA 0.493 4.663 4.170 -0.001 0.000 0.290 128 I C 0.235 176.274 176.117 -0.131 0.000 1.056 128 I CA -0.897 60.301 61.300 -0.171 0.000 1.057 128 I CB 2.704 40.634 38.000 -0.117 0.000 1.240 128 I HN 0.581 nan 8.210 nan 0.000 0.423 129 G N 6.230 114.912 108.800 -0.198 0.000 2.574 129 G HA2 0.632 4.591 3.960 -0.001 0.000 0.306 129 G HA3 0.632 4.591 3.960 -0.001 0.000 0.306 129 G C -1.643 173.398 174.900 0.235 0.000 1.334 129 G CA -0.351 44.807 45.100 0.097 0.000 0.954 129 G HN 0.376 nan 8.290 nan 0.000 0.500 130 L N 2.303 123.553 121.223 0.045 0.000 2.349 130 L HA 0.526 4.865 4.340 -0.001 0.000 0.278 130 L C -0.858 175.920 176.870 -0.154 0.000 0.996 130 L CA -1.116 53.715 54.840 -0.015 0.000 0.825 130 L CB 1.596 43.584 42.059 -0.117 0.000 1.243 130 L HN 0.339 nan 8.230 nan 0.000 0.412 131 N N 4.295 123.019 118.700 0.039 0.000 2.405 131 N HA 0.194 4.933 4.740 -0.001 0.000 0.260 131 N C 0.438 175.899 175.510 -0.082 0.000 1.152 131 N CA -0.052 53.003 53.050 0.008 0.000 0.948 131 N CB 1.754 40.299 38.487 0.098 0.000 1.111 131 N HN 0.552 nan 8.380 nan 0.000 0.485 132 V N 2.419 122.247 119.914 -0.144 0.000 2.988 132 V HA 0.090 4.209 4.120 -0.001 0.000 0.223 132 V C 1.275 177.326 176.094 -0.071 0.000 1.144 132 V CA 0.492 62.709 62.300 -0.138 0.000 1.242 132 V CB -0.008 31.699 31.823 -0.193 0.000 1.073 132 V HN 0.570 nan 8.190 nan 0.000 0.508 133 N N 0.989 119.656 118.700 -0.055 0.000 2.184 133 N HA 0.093 4.832 4.740 -0.001 0.000 0.206 133 N C 0.171 175.694 175.510 0.021 0.000 1.151 133 N CA -0.077 52.965 53.050 -0.013 0.000 0.878 133 N CB 0.062 38.542 38.487 -0.011 0.000 1.014 133 N HN 0.652 nan 8.380 nan 0.000 0.512 134 N N 1.747 120.475 118.700 0.046 0.000 2.467 134 N HA -0.000 4.739 4.740 -0.001 0.000 0.262 134 N C 0.085 175.644 175.510 0.080 0.000 1.234 134 N CA -0.127 52.986 53.050 0.105 0.000 0.952 134 N CB 1.176 39.806 38.487 0.238 0.000 1.158 134 N HN 0.080 nan 8.380 nan 0.000 0.463 135 K N -0.823 119.619 120.400 0.070 0.000 2.355 135 K HA 0.330 4.649 4.320 -0.001 0.000 0.270 135 K C 0.098 176.717 176.600 0.032 0.000 1.003 135 K CA -0.786 55.524 56.287 0.038 0.000 0.957 135 K CB 0.624 33.138 32.500 0.024 0.000 0.939 135 K HN 0.495 nan 8.250 nan 0.000 0.482 136 V N -1.906 118.010 119.914 0.004 0.000 2.962 136 V HA 0.528 4.647 4.120 -0.001 0.000 0.313 136 V C -2.475 173.588 176.094 -0.052 0.000 1.099 136 V CA -2.396 59.887 62.300 -0.028 0.000 0.971 136 V CB 1.152 32.965 31.823 -0.016 0.000 1.028 136 V HN 0.907 nan 8.190 nan 0.000 0.430 137 P HA 0.176 nan 4.420 nan 0.000 0.268 137 P C -0.490 176.778 177.300 -0.054 0.000 1.208 137 P CA -0.073 62.976 63.100 -0.084 0.000 0.777 137 P CB 0.147 31.770 31.700 -0.128 0.000 0.875 138 N N 0.376 119.053 118.700 -0.038 0.000 2.356 138 N HA 0.269 5.008 4.740 -0.001 0.000 0.252 138 N C 1.579 177.079 175.510 -0.015 0.000 1.241 138 N CA 1.537 54.575 53.050 -0.020 0.000 0.861 138 N CB -0.312 38.166 38.487 -0.015 0.000 1.075 138 N HN 0.798 nan 8.380 nan 0.000 0.461 139 G N -0.871 107.928 108.800 -0.002 0.000 2.268 139 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.240 139 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.240 139 G C 0.299 175.210 174.900 0.018 0.000 1.010 139 G CA 0.222 45.330 45.100 0.013 0.000 0.618 139 G HN 0.924 nan 8.290 nan 0.000 0.516 140 A N -0.991 121.827 122.820 -0.004 0.000 2.239 140 A HA 0.951 5.270 4.320 -0.001 0.000 0.303 140 A C 0.415 178.004 177.584 0.009 0.000 1.114 140 A CA 0.974 53.009 52.037 -0.004 0.000 0.871 140 A CB 1.375 20.345 19.000 -0.050 0.000 1.201 140 A HN 1.377 nan 8.150 nan 0.000 0.506 141 T N -1.744 112.820 114.554 0.017 0.000 2.754 141 T HA 0.681 5.030 4.350 -0.001 0.000 0.296 141 T C -0.775 173.938 174.700 0.023 0.000 1.205 141 T CA 0.234 62.346 62.100 0.020 0.000 1.009 141 T CB 1.177 70.060 68.868 0.025 0.000 1.368 141 T HN 1.893 nan 8.240 nan 0.000 0.509 142 S N 0.245 115.955 115.700 0.016 0.000 2.638 142 S HA 0.456 4.925 4.470 -0.001 0.000 0.274 142 S C 1.077 175.673 174.600 -0.008 0.000 1.157 142 S CA -0.882 57.322 58.200 0.006 0.000 0.826 142 S CB 1.092 64.297 63.200 0.008 0.000 1.139 142 S HN 0.723 nan 8.310 nan 0.000 0.474 143 M N 1.092 120.670 119.600 -0.036 0.000 2.213 143 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 143 M C 2.253 178.545 176.300 -0.014 0.000 1.062 143 M CA 1.616 56.890 55.300 -0.044 0.000 1.105 143 M CB -0.489 32.040 32.600 -0.119 0.000 1.385 143 M HN 0.857 nan 8.290 nan 0.000 0.417 144 K N 1.192 121.583 120.400 -0.014 0.000 2.025 144 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 144 K C 1.794 178.400 176.600 0.011 0.000 1.049 144 K CA 1.178 57.467 56.287 0.003 0.000 0.933 144 K CB -0.083 32.418 32.500 0.001 0.000 0.714 144 K HN 0.295 nan 8.250 nan 0.000 0.438 145 L N 0.975 122.204 121.223 0.010 0.000 2.046 145 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 145 L C 2.506 179.386 176.870 0.016 0.000 1.077 145 L CA 1.064 55.912 54.840 0.013 0.000 0.747 145 L CB -0.447 41.620 42.059 0.013 0.000 0.896 145 L HN 0.231 nan 8.230 nan 0.000 0.432 146 E N 0.309 120.519 120.200 0.017 0.000 2.072 146 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 146 E C 2.277 178.893 176.600 0.027 0.000 0.985 146 E CA 1.210 57.623 56.400 0.022 0.000 0.801 146 E CB -0.148 29.565 29.700 0.022 0.000 0.750 146 E HN 0.501 nan 8.360 nan 0.000 0.452 147 L N -0.849 120.393 121.223 0.031 0.000 2.446 147 L HA 0.147 4.486 4.340 -0.001 0.000 0.219 147 L C 1.446 178.335 176.870 0.031 0.000 1.116 147 L CA 0.507 55.370 54.840 0.039 0.000 0.844 147 L CB -0.089 42.005 42.059 0.060 0.000 0.970 147 L HN 0.245 nan 8.230 nan 0.000 0.457 148 G N 0.744 109.559 108.800 0.025 0.000 2.148 148 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 148 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 148 G C 0.203 175.115 174.900 0.021 0.000 0.981 148 G CA 0.374 45.486 45.100 0.020 0.000 0.670 148 G HN 0.517 nan 8.290 nan 0.000 0.528 149 S N -1.557 114.157 115.700 0.025 0.000 2.570 149 S HA 0.650 5.119 4.470 -0.001 0.000 0.270 149 S C -0.710 173.906 174.600 0.027 0.000 1.149 149 S CA -0.407 57.808 58.200 0.025 0.000 0.837 149 S CB 2.312 65.529 63.200 0.028 0.000 1.124 149 S HN 0.527 nan 8.310 nan 0.000 0.465 150 E N 0.314 120.528 120.200 0.023 0.000 2.437 150 E HA 0.410 4.759 4.350 -0.001 0.000 0.263 150 E C -0.990 175.629 176.600 0.032 0.000 1.030 150 E CA 0.077 56.489 56.400 0.020 0.000 0.934 150 E CB 0.617 30.327 29.700 0.017 0.000 0.943 150 E HN 0.551 nan 8.360 nan 0.000 0.444 151 V N 6.335 126.263 119.914 0.022 0.000 2.495 151 V HA 0.319 4.439 4.120 -0.001 0.000 0.298 151 V C -2.235 173.879 176.094 0.034 0.000 1.031 151 V CA -2.057 60.271 62.300 0.046 0.000 0.871 151 V CB 1.776 33.598 31.823 -0.002 0.000 0.988 151 V HN 0.734 nan 8.190 nan 0.000 0.432 152 P HA 0.034 nan 4.420 nan 0.000 0.258 152 P C 0.694 178.016 177.300 0.037 0.000 1.214 152 P CA 0.020 63.155 63.100 0.059 0.000 0.872 152 P CB 0.481 32.234 31.700 0.089 0.000 0.890 153 L N 5.419 126.637 121.223 -0.008 0.000 2.043 153 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 153 L C 1.801 178.673 176.870 0.003 0.000 1.075 153 L CA 1.919 56.736 54.840 -0.038 0.000 0.752 153 L CB -1.191 40.832 42.059 -0.060 0.000 0.891 153 L HN 0.253 nan 8.230 nan 0.000 0.432 154 L N -1.236 119.992 121.223 0.009 0.000 2.131 154 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 154 L C 2.449 179.403 176.870 0.139 0.000 1.092 154 L CA 1.924 56.790 54.840 0.042 0.000 0.759 154 L CB -0.727 41.324 42.059 -0.014 0.000 0.903 154 L HN 0.292 nan 8.230 nan 0.000 0.435 155 S N -1.207 114.571 115.700 0.129 0.000 2.382 155 S HA -0.149 4.321 4.470 -0.001 0.000 0.228 155 S C 1.933 176.682 174.600 0.249 0.000 1.027 155 S CA 1.398 59.720 58.200 0.204 0.000 0.991 155 S CB -0.395 62.963 63.200 0.263 0.000 0.823 155 S HN 0.367 nan 8.310 nan 0.000 0.469 156 V N 1.257 121.233 119.914 0.104 0.000 2.358 156 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 156 V C 1.842 177.942 176.094 0.009 0.000 1.047 156 V CA 1.693 63.937 62.300 -0.093 0.000 1.035 156 V CB -0.790 30.853 31.823 -0.299 0.000 0.658 156 V HN 0.488 nan 8.190 nan 0.000 0.452 157 F N 1.557 121.466 119.950 -0.068 0.000 2.069 157 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 157 F C 2.648 178.440 175.800 -0.014 0.000 1.113 157 F CA 1.949 59.918 58.000 -0.052 0.000 1.214 157 F CB -0.317 38.654 39.000 -0.048 0.000 0.978 157 F HN -0.052 nan 8.300 nan 0.000 0.474 158 R N -0.341 120.245 120.500 0.144 0.000 2.103 158 R HA -0.200 4.139 4.340 -0.001 0.000 0.242 158 R C 2.622 178.896 176.300 -0.044 0.000 1.142 158 R CA 1.633 57.758 56.100 0.043 0.000 0.960 158 R CB -0.984 29.394 30.300 0.131 0.000 0.858 158 R HN 0.375 nan 8.270 nan 0.000 0.439 159 S N 0.806 116.524 115.700 0.030 0.000 2.355 159 S HA -0.116 4.353 4.470 -0.001 0.000 0.222 159 S C 1.911 176.491 174.600 -0.033 0.000 1.031 159 S CA 1.007 59.238 58.200 0.052 0.000 0.993 159 S CB -0.168 63.166 63.200 0.224 0.000 0.859 159 S HN 0.234 nan 8.310 nan 0.000 0.453 160 L N 1.794 122.956 121.223 -0.101 0.000 2.046 160 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 160 L C 2.053 178.803 176.870 -0.200 0.000 1.077 160 L CA 1.672 56.424 54.840 -0.146 0.000 0.747 160 L CB -0.725 41.225 42.059 -0.181 0.000 0.896 160 L HN 0.326 nan 8.230 nan 0.000 0.432 161 I N -0.641 119.725 120.570 -0.340 0.000 2.286 161 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 161 I C 2.329 178.346 176.117 -0.166 0.000 1.115 161 I CA 1.479 62.578 61.300 -0.335 0.000 1.392 161 I CB -1.799 35.873 38.000 -0.548 0.000 1.065 161 I HN 0.302 nan 8.210 nan 0.000 0.418 162 T N 1.365 115.847 114.554 -0.120 0.000 2.737 162 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 162 T C 1.753 176.435 174.700 -0.031 0.000 1.038 162 T CA 1.259 63.328 62.100 -0.053 0.000 1.144 162 T CB -0.145 68.707 68.868 -0.028 0.000 0.866 162 T HN 0.286 nan 8.240 nan 0.000 0.434 163 N N 1.304 119.984 118.700 -0.034 0.000 2.142 163 N HA 0.045 4.785 4.740 -0.001 0.000 0.186 163 N C 1.929 177.434 175.510 -0.008 0.000 1.023 163 N CA 0.842 53.884 53.050 -0.012 0.000 0.852 163 N CB -0.495 37.986 38.487 -0.010 0.000 0.998 163 N HN 0.338 nan 8.380 nan 0.000 0.424 164 L N 0.639 121.839 121.223 -0.037 0.000 2.083 164 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 164 L C 2.058 178.943 176.870 0.025 0.000 1.083 164 L CA 1.154 55.977 54.840 -0.028 0.000 0.752 164 L CB -0.423 41.583 42.059 -0.089 0.000 0.899 164 L HN 0.091 nan 8.230 nan 0.000 0.433 165 D N 0.111 120.519 120.400 0.012 0.000 2.117 165 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 165 D C 2.349 178.711 176.300 0.102 0.000 0.987 165 D CA 1.163 55.203 54.000 0.067 0.000 0.829 165 D CB 0.085 40.903 40.800 0.030 0.000 0.961 165 D HN 0.036 nan 8.370 nan 0.000 0.460 166 R N -0.312 120.224 120.500 0.061 0.000 2.075 166 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 166 R C 2.402 178.748 176.300 0.077 0.000 1.126 166 R CA 0.934 57.068 56.100 0.057 0.000 0.963 166 R CB -0.255 30.066 30.300 0.034 0.000 0.858 166 R HN 0.266 nan 8.270 nan 0.000 0.435 167 L N -0.504 120.770 121.223 0.086 0.000 2.093 167 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 167 L C 2.363 179.338 176.870 0.174 0.000 1.085 167 L CA 1.132 56.035 54.840 0.106 0.000 0.755 167 L CB -0.549 41.556 42.059 0.078 0.000 0.904 167 L HN 0.252 nan 8.230 nan 0.000 0.435 168 Y N 0.303 120.630 120.300 0.045 0.000 2.200 168 Y HA -0.202 4.347 4.550 -0.002 0.000 0.290 168 Y C 2.249 178.233 175.900 0.140 0.000 1.137 168 Y CA 1.207 59.355 58.100 0.080 0.000 1.163 168 Y CB -0.092 38.380 38.460 0.021 0.000 0.988 168 Y HN -0.044 nan 8.280 nan 0.000 0.518 169 L N 0.613 121.865 121.223 0.050 0.000 2.083 169 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 169 L C 2.214 179.055 176.870 -0.049 0.000 1.083 169 L CA 2.118 56.931 54.840 -0.046 0.000 0.752 169 L CB -1.241 40.831 42.059 0.022 0.000 0.899 169 L HN 0.314 nan 8.230 nan 0.000 0.433 170 N N -0.804 117.907 118.700 0.017 0.000 2.216 170 N HA -0.244 4.495 4.740 -0.001 0.000 0.183 170 N C 1.873 177.394 175.510 0.018 0.000 1.017 170 N CA 0.901 53.961 53.050 0.016 0.000 0.861 170 N CB -0.270 38.242 38.487 0.043 0.000 0.986 170 N HN 0.286 nan 8.380 nan 0.000 0.428 171 F N 0.869 120.765 119.950 -0.090 0.000 2.202 171 F HA -0.030 4.496 4.527 -0.001 0.000 0.301 171 F C 1.652 177.365 175.800 -0.144 0.000 1.082 171 F CA 1.084 59.033 58.000 -0.084 0.000 1.313 171 F CB -0.077 38.901 39.000 -0.036 0.000 1.024 171 F HN 0.060 nan 8.300 nan 0.000 0.495 172 L N -0.060 121.034 121.223 -0.215 0.000 2.201 172 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 172 L C 2.169 178.887 176.870 -0.253 0.000 1.105 172 L CA 1.447 56.108 54.840 -0.298 0.000 0.775 172 L CB -0.494 41.395 42.059 -0.283 0.000 0.913 172 L HN 0.151 nan 8.230 nan 0.000 0.440 173 K N -0.700 119.586 120.400 -0.189 0.000 2.214 173 K HA 0.108 4.427 4.320 -0.001 0.000 0.201 173 K C 0.305 176.815 176.600 -0.150 0.000 1.049 173 K CA 0.400 56.601 56.287 -0.142 0.000 0.978 173 K CB 0.401 32.847 32.500 -0.089 0.000 0.842 173 K HN 0.175 nan 8.250 nan 0.000 0.474 174 N N 1.653 120.263 118.700 -0.151 0.000 2.765 174 N HA 0.118 4.857 4.740 -0.001 0.000 0.277 174 N C -2.402 173.013 175.510 -0.158 0.000 1.750 174 N CA -0.975 51.999 53.050 -0.126 0.000 0.827 174 N CB 1.337 39.787 38.487 -0.062 0.000 1.200 174 N HN 0.007 nan 8.380 nan 0.000 0.494 175 P HA -0.109 nan 4.420 nan 0.000 0.224 175 P C 1.119 178.372 177.300 -0.078 0.000 1.142 175 P CA 0.891 63.718 63.100 -0.455 0.000 0.778 175 P CB 0.402 31.654 31.700 -0.746 0.000 0.764 176 M N -0.745 118.820 119.600 -0.058 0.000 2.435 176 M HA -0.000 4.479 4.480 -0.001 0.000 0.265 176 M C 1.308 177.624 176.300 0.027 0.000 1.104 176 M CA 0.934 56.230 55.300 -0.008 0.000 1.140 176 M CB -1.424 31.154 32.600 -0.036 0.000 1.372 176 M HN -0.126 nan 8.290 nan 0.000 0.456 177 D N 1.103 121.520 120.400 0.029 0.000 2.133 177 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 177 D C 1.861 178.194 176.300 0.056 0.000 0.997 177 D CA 1.068 55.090 54.000 0.036 0.000 0.840 177 D CB -0.355 40.468 40.800 0.037 0.000 0.947 177 D HN 0.252 nan 8.370 nan 0.000 0.452 178 I N 0.694 121.334 120.570 0.117 0.000 2.248 178 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 178 I C 2.022 178.149 176.117 0.016 0.000 1.107 178 I CA 1.089 62.456 61.300 0.111 0.000 1.373 178 I CB -0.254 37.877 38.000 0.218 0.000 1.055 178 I HN 0.018 nan 8.210 nan 0.000 0.418 179 L N 0.271 121.491 121.223 -0.004 0.000 2.042 179 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 179 L C 2.325 179.138 176.870 -0.096 0.000 1.076 179 L CA 1.632 56.409 54.840 -0.105 0.000 0.749 179 L CB -1.084 40.943 42.059 -0.053 0.000 0.893 179 L HN 0.356 nan 8.230 nan 0.000 0.432 180 N N 0.292 118.966 118.700 -0.042 0.000 2.120 180 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 180 N C 1.991 177.480 175.510 -0.034 0.000 1.024 180 N CA 1.272 54.302 53.050 -0.033 0.000 0.852 180 N CB -0.297 38.181 38.487 -0.014 0.000 1.003 180 N HN 0.340 nan 8.380 nan 0.000 0.424 181 L N 0.764 121.973 121.223 -0.024 0.000 2.046 181 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 181 L C 2.371 179.220 176.870 -0.035 0.000 1.077 181 L CA 0.777 55.608 54.840 -0.016 0.000 0.747 181 L CB -0.494 41.569 42.059 0.006 0.000 0.896 181 L HN -0.044 nan 8.230 nan 0.000 0.432 182 V N -0.197 119.669 119.914 -0.081 0.000 2.295 182 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 182 V C 2.629 178.671 176.094 -0.087 0.000 1.049 182 V CA 1.707 63.935 62.300 -0.120 0.000 1.024 182 V CB -0.657 30.957 31.823 -0.348 0.000 0.648 182 V HN 0.414 nan 8.190 nan 0.000 0.447 183 R N 0.225 120.669 120.500 -0.095 0.000 2.096 183 R HA -0.189 4.150 4.340 -0.001 0.000 0.240 183 R C 1.902 178.183 176.300 -0.032 0.000 1.139 183 R CA 1.838 57.902 56.100 -0.060 0.000 0.952 183 R CB -0.553 29.714 30.300 -0.054 0.000 0.854 183 R HN 0.545 nan 8.270 nan 0.000 0.436 184 D N -0.165 120.219 120.400 -0.027 0.000 2.371 184 D HA -0.039 4.600 4.640 -0.001 0.000 0.221 184 D C 0.649 176.943 176.300 -0.011 0.000 0.986 184 D CA 0.770 54.760 54.000 -0.016 0.000 0.899 184 D CB 0.000 40.793 40.800 -0.012 0.000 0.902 184 D HN 0.237 nan 8.370 nan 0.000 0.530 185 N N -0.164 118.530 118.700 -0.010 0.000 2.194 185 N HA 0.089 4.828 4.740 -0.001 0.000 0.231 185 N C -0.035 175.478 175.510 0.005 0.000 1.247 185 N CA -0.095 52.953 53.050 -0.004 0.000 0.884 185 N CB 1.535 40.023 38.487 0.002 0.000 1.146 185 N HN 0.219 nan 8.380 nan 0.000 0.516 186 M N 0.830 120.437 119.600 0.011 0.000 2.528 186 M HA 0.445 4.925 4.480 -0.001 0.000 0.318 186 M C -0.828 175.495 176.300 0.039 0.000 1.195 186 M CA -0.532 54.795 55.300 0.046 0.000 1.000 186 M CB 1.691 34.327 32.600 0.061 0.000 1.615 186 M HN -0.172 nan 8.290 nan 0.000 0.469 187 I N 5.017 125.632 120.570 0.075 0.000 2.363 187 I HA 0.192 4.361 4.170 -0.001 0.000 0.292 187 I C -0.753 175.432 176.117 0.114 0.000 1.075 187 I CA -0.049 61.278 61.300 0.046 0.000 1.333 187 I CB -0.007 37.984 38.000 -0.015 0.000 1.415 187 I HN 0.593 nan 8.210 nan 0.000 0.502 188 L N 4.451 125.712 121.223 0.063 0.000 2.283 188 L HA 0.647 4.986 4.340 -0.001 0.000 0.259 188 L C 1.062 177.966 176.870 0.057 0.000 1.027 188 L CA -0.817 54.061 54.840 0.064 0.000 0.828 188 L CB 1.710 43.785 42.059 0.027 0.000 1.380 188 L HN 0.728 nan 8.230 nan 0.000 0.425 189 G N 0.762 109.594 108.800 0.052 0.000 2.153 189 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.252 189 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.252 189 G C -0.286 174.650 174.900 0.061 0.000 0.994 189 G CA 0.331 45.459 45.100 0.045 0.000 0.698 189 G HN 0.715 nan 8.290 nan 0.000 0.521 190 V N -3.768 116.204 119.914 0.098 0.000 3.001 190 V HA 0.848 4.968 4.120 -0.001 0.000 0.314 190 V C 0.461 176.646 176.094 0.153 0.000 1.099 190 V CA -1.575 60.795 62.300 0.118 0.000 0.989 190 V CB 1.782 33.685 31.823 0.134 0.000 1.040 190 V HN 0.432 nan 8.190 nan 0.000 0.434 191 R N 1.302 121.882 120.500 0.133 0.000 2.438 191 R HA 0.663 5.002 4.340 -0.001 0.000 0.287 191 R C -0.519 175.878 176.300 0.163 0.000 1.077 191 R CA 0.150 56.320 56.100 0.117 0.000 1.034 191 R CB 1.194 31.540 30.300 0.077 0.000 0.993 191 R HN 1.132 nan 8.270 nan 0.000 0.459 192 V N 0.179 120.145 119.914 0.087 0.000 3.078 192 V HA 0.612 4.731 4.120 -0.001 0.000 0.311 192 V C -1.261 174.786 176.094 -0.078 0.000 1.138 192 V CA -1.085 61.221 62.300 0.011 0.000 1.007 192 V CB 2.036 33.826 31.823 -0.055 0.000 1.045 192 V HN 0.774 nan 8.190 nan 0.000 0.432 193 K N 2.459 122.781 120.400 -0.130 0.000 2.345 193 K HA 0.646 4.965 4.320 -0.001 0.000 0.255 193 K C -1.454 174.987 176.600 -0.265 0.000 0.934 193 K CA -0.871 55.302 56.287 -0.189 0.000 0.801 193 K CB 1.805 34.241 32.500 -0.107 0.000 1.137 193 K HN 0.735 nan 8.250 nan 0.000 0.424 194 I N 6.272 126.563 120.570 -0.466 0.000 2.304 194 I HA 0.203 4.372 4.170 -0.001 0.000 0.291 194 I C 0.282 176.251 176.117 -0.247 0.000 1.018 194 I CA -0.487 60.562 61.300 -0.419 0.000 1.260 194 I CB 0.634 38.165 38.000 -0.782 0.000 1.390 194 I HN 0.603 nan 8.210 nan 0.000 0.475 195 L N 5.283 126.435 121.223 -0.117 0.000 2.456 195 L HA 0.770 5.109 4.340 -0.001 0.000 0.257 195 L C 0.979 177.841 176.870 -0.013 0.000 1.162 195 L CA -0.110 54.697 54.840 -0.054 0.000 0.808 195 L CB 0.856 42.895 42.059 -0.034 0.000 1.136 195 L HN 0.833 nan 8.230 nan 0.000 0.466 196 G N 0.626 109.430 108.800 0.007 0.000 2.466 196 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.316 196 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.316 196 G C -1.252 173.674 174.900 0.042 0.000 1.270 196 G CA -0.859 44.256 45.100 0.026 0.000 0.982 196 G HN 0.532 nan 8.290 nan 0.000 0.506 197 D N 0.842 121.271 120.400 0.049 0.000 2.399 197 D HA 0.449 5.088 4.640 -0.001 0.000 0.241 197 D C 1.480 177.833 176.300 0.089 0.000 1.133 197 D CA 1.802 55.836 54.000 0.056 0.000 0.890 197 D CB 0.778 41.605 40.800 0.045 0.000 1.201 197 D HN 2.003 nan 8.370 nan 0.000 0.432 198 G N 1.622 110.477 108.800 0.092 0.000 2.168 198 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 198 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 198 G C 0.585 175.628 174.900 0.237 0.000 0.997 198 G CA 0.670 45.849 45.100 0.131 0.000 0.708 198 G HN 0.620 nan 8.290 nan 0.000 0.520 199 S N -0.213 115.586 115.700 0.164 0.000 2.571 199 S HA 0.458 4.927 4.470 -0.001 0.000 0.298 199 S C 0.216 174.953 174.600 0.229 0.000 1.280 199 S CA 0.949 59.224 58.200 0.126 0.000 1.052 199 S CB -0.122 63.101 63.200 0.038 0.000 0.799 199 S HN 1.670 nan 8.310 nan 0.000 0.501 200 F N 1.204 121.163 119.950 0.016 0.000 2.741 200 F HA 0.802 5.328 4.527 -0.001 0.000 0.313 200 F C -0.937 174.870 175.800 0.013 0.000 1.153 200 F CA -1.145 56.862 58.000 0.012 0.000 0.931 200 F CB 1.067 40.073 39.000 0.010 0.000 1.335 200 F HN 0.566 nan 8.300 nan 0.000 0.460 201 E N 0.617 120.895 120.200 0.130 0.000 2.416 201 E HA 0.878 5.227 4.350 -0.001 0.000 0.273 201 E C -0.755 175.934 176.600 0.149 0.000 0.935 201 E CA -1.339 55.074 56.400 0.022 0.000 0.784 201 E CB 2.626 32.329 29.700 0.006 0.000 1.301 201 E HN 1.280 nan 8.360 nan 0.000 0.454 202 G N 0.369 109.224 108.800 0.091 0.000 2.325 202 G HA2 0.305 4.264 3.960 -0.001 0.000 0.295 202 G HA3 0.305 4.264 3.960 -0.001 0.000 0.295 202 G C -1.511 173.434 174.900 0.075 0.000 1.274 202 G CA -1.069 44.094 45.100 0.105 0.000 0.857 202 G HN 0.464 nan 8.290 nan 0.000 0.499 203 I N 1.547 122.158 120.570 0.068 0.000 2.365 203 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 203 I C 0.944 177.089 176.117 0.046 0.000 1.004 203 I CA -0.555 60.780 61.300 0.059 0.000 1.311 203 I CB 1.726 39.755 38.000 0.047 0.000 1.401 203 I HN 0.630 nan 8.210 nan 0.000 0.491 204 A N 6.737 129.587 122.820 0.051 0.000 2.544 204 A HA 0.169 4.488 4.320 -0.001 0.000 0.301 204 A C 1.076 178.664 177.584 0.008 0.000 1.368 204 A CA -0.313 51.734 52.037 0.015 0.000 1.045 204 A CB -0.180 18.854 19.000 0.058 0.000 1.129 204 A HN 0.769 nan 8.150 nan 0.000 0.540 205 E N 1.077 121.269 120.200 -0.014 0.000 2.051 205 E HA -0.010 4.339 4.350 -0.001 0.000 0.189 205 E C 0.204 176.787 176.600 -0.027 0.000 0.979 205 E CA 1.266 57.658 56.400 -0.012 0.000 0.803 205 E CB 0.151 29.844 29.700 -0.011 0.000 0.761 205 E HN 0.869 nan 8.360 nan 0.000 0.451 206 D N -1.696 118.668 120.400 -0.060 0.000 2.893 206 D HA 0.212 4.851 4.640 -0.001 0.000 0.346 206 D C -1.517 174.710 176.300 -0.122 0.000 1.402 206 D CA -0.567 53.391 54.000 -0.070 0.000 0.815 206 D CB 0.504 41.280 40.800 -0.040 0.000 1.403 206 D HN -0.027 nan 8.370 nan 0.000 0.484 207 I N -0.904 119.603 120.570 -0.106 0.000 2.603 207 I HA 0.711 4.880 4.170 -0.001 0.000 0.300 207 I C -0.409 175.696 176.117 -0.019 0.000 1.017 207 I CA -0.854 60.381 61.300 -0.108 0.000 1.098 207 I CB 1.828 39.754 38.000 -0.124 0.000 1.279 207 I HN 0.335 nan 8.210 nan 0.000 0.437 208 D N 2.839 123.271 120.400 0.053 0.000 2.507 208 D HA 0.079 4.718 4.640 -0.001 0.000 0.280 208 D C 0.668 177.060 176.300 0.154 0.000 1.219 208 D CA -0.213 53.852 54.000 0.107 0.000 1.085 208 D CB 0.155 41.043 40.800 0.146 0.000 1.134 208 D HN 0.716 nan 8.370 nan 0.000 0.583 209 D N -1.097 119.423 120.400 0.200 0.000 2.350 209 D HA -0.148 4.491 4.640 -0.001 0.000 0.216 209 D C 0.848 177.211 176.300 0.105 0.000 0.968 209 D CA 0.527 54.609 54.000 0.136 0.000 0.894 209 D CB -0.369 40.497 40.800 0.111 0.000 0.909 209 D HN 0.263 nan 8.370 nan 0.000 0.520 210 F N -0.046 120.008 119.950 0.173 0.000 2.653 210 F HA 0.373 4.899 4.527 -0.001 0.000 0.304 210 F C 1.948 178.016 175.800 0.447 0.000 1.092 210 F CA 0.038 58.200 58.000 0.270 0.000 1.279 210 F CB 0.800 39.938 39.000 0.230 0.000 1.044 210 F HN 0.128 nan 8.300 nan 0.000 0.564 211 G N 1.076 110.150 108.800 0.457 0.000 2.148 211 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 211 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 211 G C 0.511 175.755 174.900 0.574 0.000 0.981 211 G CA -0.336 45.006 45.100 0.404 0.000 0.670 211 G HN 0.327 nan 8.290 nan 0.000 0.528 212 R N -0.611 120.199 120.500 0.517 0.000 2.543 212 R HA 0.450 4.789 4.340 -0.001 0.000 0.277 212 R C 0.394 176.674 176.300 -0.033 0.000 1.074 212 R CA -0.722 55.627 56.100 0.414 0.000 1.076 212 R CB 0.788 31.262 30.300 0.290 0.000 0.993 212 R HN 0.211 nan 8.270 nan 0.000 0.459 213 L N 4.446 125.353 121.223 -0.527 0.000 2.360 213 L HA 0.168 4.507 4.340 -0.001 0.000 0.276 213 L C -0.565 176.099 176.870 -0.342 0.000 1.121 213 L CA 0.234 54.562 54.840 -0.853 0.000 0.845 213 L CB 0.531 41.602 42.059 -1.647 0.000 1.143 213 L HN 0.426 nan 8.230 nan 0.000 0.452 214 I N 7.298 127.738 120.570 -0.217 0.000 2.312 214 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 214 I C 0.115 176.194 176.117 -0.063 0.000 1.031 214 I CA -0.119 61.126 61.300 -0.092 0.000 1.293 214 I CB 0.611 38.578 38.000 -0.055 0.000 1.403 214 I HN 0.528 nan 8.210 nan 0.000 0.484 215 I N 6.407 126.978 120.570 0.001 0.000 2.433 215 I HA 0.397 4.566 4.170 -0.001 0.000 0.292 215 I C 0.395 176.551 176.117 0.066 0.000 1.001 215 I CA -0.803 60.534 61.300 0.062 0.000 1.119 215 I CB 1.969 40.086 38.000 0.195 0.000 1.289 215 I HN 0.468 nan 8.210 nan 0.000 0.438 216 R N 6.473 127.006 120.500 0.055 0.000 2.215 216 R HA 0.482 4.822 4.340 -0.001 0.000 0.336 216 R C -1.175 175.162 176.300 0.062 0.000 0.996 216 R CA -0.720 55.404 56.100 0.040 0.000 0.847 216 R CB 0.664 30.979 30.300 0.025 0.000 1.127 216 R HN 0.463 nan 8.270 nan 0.000 0.465 217 L N 3.129 124.387 121.223 0.057 0.000 2.472 217 L HA 0.064 4.403 4.340 -0.001 0.000 0.260 217 L C 1.315 178.211 176.870 0.044 0.000 1.209 217 L CA 0.401 55.286 54.840 0.074 0.000 0.817 217 L CB 0.722 42.810 42.059 0.049 0.000 1.106 217 L HN 0.632 nan 8.230 nan 0.000 0.479 218 D N -0.634 119.794 120.400 0.047 0.000 2.218 218 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 218 D C 1.995 178.307 176.300 0.020 0.000 0.976 218 D CA 1.504 55.523 54.000 0.032 0.000 0.853 218 D CB 0.018 40.839 40.800 0.034 0.000 0.939 218 D HN 0.681 nan 8.370 nan 0.000 0.481 219 S N -1.096 114.614 115.700 0.015 0.000 2.481 219 S HA 0.105 4.575 4.470 -0.001 0.000 0.231 219 S C 1.853 176.453 174.600 -0.001 0.000 0.996 219 S CA 1.057 59.260 58.200 0.004 0.000 0.942 219 S CB 0.197 63.395 63.200 -0.003 0.000 0.768 219 S HN 0.339 nan 8.310 nan 0.000 0.520 220 G N 0.819 109.619 108.800 0.001 0.000 2.218 220 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 220 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 220 G C -0.141 174.751 174.900 -0.013 0.000 0.994 220 G CA 0.082 45.181 45.100 -0.003 0.000 0.637 220 G HN 0.745 nan 8.290 nan 0.000 0.505 221 E N 0.634 120.820 120.200 -0.024 0.000 2.413 221 E HA 0.398 4.747 4.350 -0.001 0.000 0.263 221 E C -0.211 176.359 176.600 -0.050 0.000 1.015 221 E CA -0.159 56.213 56.400 -0.046 0.000 0.916 221 E CB 0.763 30.419 29.700 -0.074 0.000 0.947 221 E HN 0.168 nan 8.360 nan 0.000 0.440 222 V N 5.269 125.149 119.914 -0.056 0.000 2.384 222 V HA 0.313 4.432 4.120 -0.001 0.000 0.287 222 V C -0.150 175.896 176.094 -0.081 0.000 1.020 222 V CA -0.555 61.716 62.300 -0.048 0.000 0.850 222 V CB 1.494 33.299 31.823 -0.030 0.000 0.987 222 V HN 0.637 nan 8.190 nan 0.000 0.436 223 K N 3.873 124.222 120.400 -0.086 0.000 2.259 223 K HA 0.629 4.948 4.320 -0.001 0.000 0.252 223 K C -0.908 175.683 176.600 -0.015 0.000 0.936 223 K CA -0.904 55.313 56.287 -0.117 0.000 0.810 223 K CB 2.439 34.733 32.500 -0.342 0.000 1.143 223 K HN 0.532 nan 8.250 nan 0.000 0.427 224 K N 1.935 122.333 120.400 -0.004 0.000 2.339 224 K HA 0.321 4.640 4.320 -0.001 0.000 0.264 224 K C -0.830 175.822 176.600 0.087 0.000 0.986 224 K CA -0.744 55.558 56.287 0.025 0.000 0.866 224 K CB 1.780 34.288 32.500 0.013 0.000 1.103 224 K HN 0.179 nan 8.250 nan 0.000 0.441 225 V N 4.840 124.813 119.914 0.099 0.000 2.383 225 V HA 0.219 4.338 4.120 -0.001 0.000 0.275 225 V C 0.445 176.787 176.094 0.413 0.000 1.036 225 V CA -0.935 61.499 62.300 0.222 0.000 0.889 225 V CB 0.705 32.643 31.823 0.192 0.000 0.985 225 V HN 0.637 nan 8.190 nan 0.000 0.459 226 I N 5.135 125.934 120.570 0.381 0.000 2.634 226 I HA 0.112 4.282 4.170 -0.001 0.000 0.284 226 I C 0.164 176.590 176.117 0.515 0.000 1.124 226 I CA -0.180 61.350 61.300 0.383 0.000 1.417 226 I CB 0.658 38.740 38.000 0.137 0.000 1.396 226 I HN 0.741 nan 8.210 nan 0.000 0.571 227 Y N 3.397 123.883 120.300 0.311 0.000 2.714 227 Y HA 0.641 5.190 4.550 -0.001 0.000 0.333 227 Y C 0.727 176.575 175.900 -0.086 0.000 1.220 227 Y CA -1.175 56.880 58.100 -0.075 0.000 1.513 227 Y CB -0.238 37.973 38.460 -0.415 0.000 1.435 227 Y HN 0.577 nan 8.280 nan 0.000 0.489 228 G N 1.429 110.217 108.800 -0.019 0.000 2.463 228 G HA2 0.012 3.972 3.960 -0.001 0.000 0.211 228 G HA3 0.012 3.972 3.960 -0.001 0.000 0.211 228 G C 0.641 175.520 174.900 -0.035 0.000 1.881 228 G CA 0.059 45.122 45.100 -0.061 0.000 0.722 228 G HN 0.443 nan 8.290 nan 0.000 0.709 229 D N 0.629 121.027 120.400 -0.002 0.000 2.398 229 D HA 0.143 4.782 4.640 -0.001 0.000 0.210 229 D C 0.671 176.981 176.300 0.018 0.000 1.094 229 D CA -0.074 53.926 54.000 0.001 0.000 0.839 229 D CB 1.187 41.992 40.800 0.008 0.000 0.963 229 D HN 0.049 nan 8.370 nan 0.000 0.506 230 V N 1.747 121.688 119.914 0.044 0.000 2.780 230 V HA -0.125 3.995 4.120 -0.001 0.000 0.301 230 V C 0.713 176.834 176.094 0.044 0.000 1.168 230 V CA 0.729 63.078 62.300 0.082 0.000 1.305 230 V CB 0.594 32.533 31.823 0.193 0.000 0.858 230 V HN 0.102 nan 8.190 nan 0.000 0.502 231 S N 6.111 121.833 115.700 0.037 0.000 2.530 231 S HA 0.674 5.143 4.470 -0.001 0.000 0.322 231 S C -0.876 173.719 174.600 -0.008 0.000 1.085 231 S CA -0.699 57.508 58.200 0.011 0.000 1.096 231 S CB 0.783 63.985 63.200 0.004 0.000 0.988 231 S HN 0.664 nan 8.310 nan 0.000 0.466 232 L N 5.082 126.291 121.223 -0.022 0.000 2.333 232 L HA 0.783 5.122 4.340 -0.001 0.000 0.269 232 L C -0.594 176.182 176.870 -0.157 0.000 1.010 232 L CA -0.782 54.006 54.840 -0.086 0.000 0.818 232 L CB 1.578 43.608 42.059 -0.048 0.000 1.306 232 L HN 0.755 nan 8.230 nan 0.000 0.430 233 R N 2.936 123.316 120.500 -0.200 0.000 2.621 233 R HA 0.430 4.769 4.340 -0.001 0.000 0.284 233 R C -1.921 174.268 176.300 -0.185 0.000 0.998 233 R CA -0.605 55.395 56.100 -0.166 0.000 0.895 233 R CB 1.382 31.645 30.300 -0.061 0.000 1.195 233 R HN 0.489 nan 8.270 nan 0.000 0.450 234 F N 4.083 124.073 119.950 0.066 0.000 2.410 234 F HA 0.361 4.887 4.527 -0.001 0.000 0.348 234 F C 0.461 176.263 175.800 0.005 0.000 1.106 234 F CA -0.205 57.831 58.000 0.060 0.000 1.163 234 F CB 0.899 39.970 39.000 0.118 0.000 1.129 234 F HN 0.247 nan 8.300 nan 0.000 0.516 235 L N 0.000 121.340 121.223 0.194 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.891 54.840 0.085 0.000 0.813 235 L CB 0.000 42.093 42.059 0.056 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502