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 2djz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILXXXSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SL 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 L N 1.654 122.875 121.223 -0.003 0.000 2.313 2 L HA 0.413 4.752 4.340 -0.002 0.000 0.214 2 L C 1.433 178.322 176.870 0.032 0.000 1.119 2 L CA 0.988 55.837 54.840 0.015 0.000 0.809 2 L CB -0.475 41.606 42.059 0.037 0.000 0.933 2 L HN 0.854 nan 8.230 nan 0.000 0.449 3 G N 1.470 110.286 108.800 0.026 0.000 2.305 3 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.287 3 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.287 3 G C 0.212 175.133 174.900 0.034 0.000 1.036 3 G CA -0.067 45.049 45.100 0.025 0.000 0.887 3 G HN 0.246 nan 8.290 nan 0.000 0.505 4 L N -1.043 120.209 121.223 0.048 0.000 2.453 4 L HA 0.232 4.571 4.340 -0.002 0.000 0.272 4 L C 1.503 178.392 176.870 0.031 0.000 1.182 4 L CA 0.267 55.136 54.840 0.048 0.000 0.858 4 L CB 0.676 42.776 42.059 0.068 0.000 1.120 4 L HN 0.185 nan 8.230 nan 0.000 0.474 5 K N 0.712 121.125 120.400 0.022 0.000 2.399 5 K HA 0.110 4.429 4.320 -0.002 0.000 0.204 5 K C 0.445 177.054 176.600 0.015 0.000 1.023 5 K CA -0.152 56.145 56.287 0.017 0.000 1.127 5 K CB 0.294 32.801 32.500 0.013 0.000 0.856 5 K HN 0.750 nan 8.250 nan 0.000 0.514 6 T N -1.646 112.917 114.554 0.014 0.000 2.856 6 T HA 0.077 4.426 4.350 -0.002 0.000 0.306 6 T C 1.231 175.946 174.700 0.026 0.000 1.062 6 T CA -0.403 61.705 62.100 0.015 0.000 1.083 6 T CB 1.516 70.386 68.868 0.004 0.000 0.984 6 T HN -0.137 nan 8.240 nan 0.000 0.542 7 S N 0.507 116.227 115.700 0.034 0.000 2.387 7 S HA 0.177 4.646 4.470 -0.002 0.000 0.221 7 S C 1.663 176.296 174.600 0.054 0.000 1.041 7 S CA 0.266 58.490 58.200 0.041 0.000 0.959 7 S CB -0.273 62.952 63.200 0.041 0.000 0.843 7 S HN 0.705 nan 8.310 nan 0.000 0.488 8 I N 0.085 120.701 120.570 0.075 0.000 3.518 8 I HA 0.265 4.434 4.170 -0.002 0.000 0.260 8 I C -0.175 175.975 176.117 0.054 0.000 1.148 8 I CA 0.108 61.463 61.300 0.092 0.000 1.440 8 I CB 0.202 38.313 38.000 0.184 0.000 1.485 8 I HN 0.041 nan 8.210 nan 0.000 0.456 9 I N 2.578 123.172 120.570 0.040 0.000 2.494 9 I HA 0.165 4.334 4.170 -0.002 0.000 0.289 9 I C 0.981 177.089 176.117 -0.015 0.000 1.106 9 I CA 0.645 61.931 61.300 -0.023 0.000 1.369 9 I CB 0.287 38.247 38.000 -0.067 0.000 1.410 9 I HN 0.558 nan 8.210 nan 0.000 0.523 10 G N 5.182 113.986 108.800 0.006 0.000 2.184 10 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.206 10 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.206 10 G C 1.077 176.010 174.900 0.055 0.000 0.995 10 G CA -0.349 44.776 45.100 0.041 0.000 0.651 10 G HN 0.621 nan 8.290 nan 0.000 0.511 11 R N -0.279 120.246 120.500 0.041 0.000 2.152 11 R HA 0.045 4.384 4.340 -0.002 0.000 0.232 11 R C 1.036 177.364 176.300 0.046 0.000 1.117 11 R CA 1.098 57.223 56.100 0.041 0.000 0.981 11 R CB -0.000 30.321 30.300 0.036 0.000 0.870 11 R HN 0.388 nan 8.270 nan 0.000 0.451 12 R N -0.425 120.107 120.500 0.053 0.000 2.626 12 R HA 0.423 4.761 4.340 -0.002 0.000 0.274 12 R C -1.604 174.749 176.300 0.088 0.000 1.031 12 R CA -0.639 55.497 56.100 0.060 0.000 0.898 12 R CB 2.912 33.240 30.300 0.047 0.000 1.222 12 R HN -0.176 nan 8.270 nan 0.000 0.455 13 V N 4.112 124.082 119.914 0.093 0.000 2.623 13 V HA 0.474 4.593 4.120 -0.002 0.000 0.304 13 V C -0.466 175.681 176.094 0.088 0.000 1.054 13 V CA -0.653 61.721 62.300 0.123 0.000 0.882 13 V CB 2.161 34.073 31.823 0.150 0.000 1.002 13 V HN 0.611 nan 8.190 nan 0.000 0.424 14 I N 5.331 125.969 120.570 0.114 0.000 2.328 14 I HA 0.401 4.570 4.170 -0.002 0.000 0.287 14 I C -0.919 175.242 176.117 0.073 0.000 1.012 14 I CA -0.632 60.698 61.300 0.050 0.000 1.195 14 I CB 1.125 39.188 38.000 0.105 0.000 1.350 14 I HN 0.697 nan 8.210 nan 0.000 0.464 15 Y N 7.795 127.993 120.300 -0.170 0.000 2.361 15 Y HA 0.642 5.192 4.550 -0.000 0.000 0.332 15 Y C -1.583 174.157 175.900 -0.268 0.000 1.101 15 Y CA -0.716 57.315 58.100 -0.115 0.000 1.137 15 Y CB 1.061 39.434 38.460 -0.144 0.000 1.207 15 Y HN 0.303 nan 8.280 nan 0.000 0.463 16 F N 4.034 123.386 119.950 -0.996 0.000 2.540 16 F HA 0.364 4.891 4.527 -0.001 0.000 0.317 16 F C 0.962 176.120 175.800 -1.071 0.000 1.104 16 F CA -0.735 56.742 58.000 -0.873 0.000 0.913 16 F CB 2.330 41.042 39.000 -0.479 0.000 1.170 16 F HN 0.601 nan 8.300 nan 0.000 0.450 17 Q N 0.623 120.098 119.800 -0.542 0.000 2.119 17 Q HA -0.067 4.272 4.340 -0.002 0.000 0.201 17 Q C 0.042 175.991 176.000 -0.086 0.000 0.972 17 Q CA 1.301 56.966 55.803 -0.230 0.000 0.847 17 Q CB 0.425 29.133 28.738 -0.051 0.000 0.903 17 Q HN 0.671 nan 8.270 nan 0.000 0.433 18 E N -0.434 119.737 120.200 -0.050 0.000 2.343 18 E HA 0.581 4.930 4.350 -0.002 0.000 0.278 18 E C -1.848 174.715 176.600 -0.062 0.000 0.910 18 E CA -0.380 56.001 56.400 -0.032 0.000 0.757 18 E CB 1.816 31.506 29.700 -0.017 0.000 1.218 18 E HN 0.069 nan 8.360 nan 0.000 0.435 19 I N 1.803 122.289 120.570 -0.140 0.000 3.093 19 I HA 0.249 4.418 4.170 -0.002 0.000 0.308 19 I C 1.049 177.058 176.117 -0.181 0.000 1.303 19 I CA -0.330 60.810 61.300 -0.266 0.000 0.975 19 I CB 2.220 39.856 38.000 -0.608 0.000 1.286 19 I HN 0.833 nan 8.210 nan 0.000 0.459 20 T N 0.606 115.065 114.554 -0.159 0.000 2.698 20 T HA 0.036 4.385 4.350 -0.002 0.000 0.260 20 T C 0.650 175.290 174.700 -0.100 0.000 1.044 20 T CA 0.930 62.975 62.100 -0.091 0.000 1.149 20 T CB -0.168 68.673 68.868 -0.045 0.000 0.864 20 T HN 0.513 nan 8.240 nan 0.000 0.419 21 S N 0.088 115.714 115.700 -0.122 0.000 2.584 21 S HA 0.414 4.883 4.470 -0.002 0.000 0.280 21 S C 0.812 175.330 174.600 -0.136 0.000 1.162 21 S CA 0.013 58.136 58.200 -0.129 0.000 0.951 21 S CB 1.403 64.560 63.200 -0.072 0.000 1.108 21 S HN 0.532 nan 8.310 nan 0.000 0.464 22 T N 2.863 117.328 114.554 -0.147 0.000 2.867 22 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 22 T C 1.425 176.113 174.700 -0.020 0.000 1.057 22 T CA 1.627 63.669 62.100 -0.096 0.000 1.136 22 T CB -0.599 68.241 68.868 -0.046 0.000 0.874 22 T HN 0.529 nan 8.240 nan 0.000 0.466 23 N N 1.209 119.860 118.700 -0.081 0.000 2.142 23 N HA -0.045 4.694 4.740 -0.002 0.000 0.186 23 N C 2.066 177.584 175.510 0.012 0.000 1.023 23 N CA 1.124 54.141 53.050 -0.055 0.000 0.852 23 N CB -0.215 38.195 38.487 -0.129 0.000 0.998 23 N HN 0.406 nan 8.380 nan 0.000 0.424 24 E N -0.127 120.099 120.200 0.044 0.000 2.077 24 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 24 E C 1.766 178.390 176.600 0.041 0.000 0.989 24 E CA 0.559 56.998 56.400 0.064 0.000 0.800 24 E CB -0.515 29.237 29.700 0.085 0.000 0.746 24 E HN 0.386 nan 8.360 nan 0.000 0.452 25 F N 1.645 121.543 119.950 -0.088 0.000 2.134 25 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 25 F C 2.258 178.037 175.800 -0.036 0.000 1.097 25 F CA 1.546 59.497 58.000 -0.082 0.000 1.264 25 F CB -0.333 38.559 39.000 -0.180 0.000 1.001 25 F HN -0.009 nan 8.300 nan 0.000 0.479 26 A N 0.179 123.015 122.820 0.026 0.000 1.933 26 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 26 A C 2.257 179.770 177.584 -0.119 0.000 1.175 26 A CA 1.863 53.871 52.037 -0.048 0.000 0.628 26 A CB -0.645 18.363 19.000 0.014 0.000 0.814 26 A HN 0.473 nan 8.150 nan 0.000 0.444 27 K N -0.770 119.579 120.400 -0.086 0.000 2.103 27 K HA -0.081 4.238 4.320 -0.002 0.000 0.204 27 K C 1.881 178.422 176.600 -0.098 0.000 1.052 27 K CA 1.659 57.901 56.287 -0.074 0.000 0.945 27 K CB -0.256 32.222 32.500 -0.038 0.000 0.722 27 K HN 0.689 nan 8.250 nan 0.000 0.443 28 T N -1.794 112.674 114.554 -0.142 0.000 3.107 28 T HA 0.131 4.480 4.350 -0.002 0.000 0.249 28 T C 0.498 175.077 174.700 -0.202 0.000 1.096 28 T CA -0.424 61.592 62.100 -0.141 0.000 1.012 28 T CB 0.237 69.039 68.868 -0.110 0.000 0.977 28 T HN -0.172 nan 8.240 nan 0.000 0.527 29 S N 0.726 116.241 115.700 -0.308 0.000 2.536 29 S HA 0.498 4.966 4.470 -0.002 0.000 0.298 29 S C -1.401 173.112 174.600 -0.146 0.000 1.083 29 S CA -0.876 57.139 58.200 -0.307 0.000 0.995 29 S CB 1.150 63.926 63.200 -0.705 0.000 1.058 29 S HN 0.393 nan 8.310 nan 0.000 0.488 30 Y N 3.529 123.758 120.300 -0.118 0.000 2.436 30 Y HA 0.558 5.107 4.550 -0.002 0.000 0.343 30 Y C -1.037 174.841 175.900 -0.037 0.000 1.008 30 Y CA -0.311 57.751 58.100 -0.062 0.000 1.241 30 Y CB -0.155 38.283 38.460 -0.036 0.000 1.153 30 Y HN 0.489 nan 8.280 nan 0.000 0.521 31 L N 6.091 126.847 121.223 -0.778 0.000 2.388 31 L HA 0.398 4.737 4.340 -0.002 0.000 0.264 31 L C -0.463 176.046 176.870 -0.602 0.000 0.998 31 L CA -1.317 53.201 54.840 -0.537 0.000 0.817 31 L CB 2.283 44.211 42.059 -0.218 0.000 1.338 31 L HN 0.628 nan 8.230 nan 0.000 0.414 32 E N 1.500 121.486 120.200 -0.356 0.000 2.390 32 E HA 0.089 4.438 4.350 -0.002 0.000 0.261 32 E C -0.324 176.203 176.600 -0.123 0.000 1.076 32 E CA -0.607 55.672 56.400 -0.201 0.000 0.905 32 E CB 1.173 30.834 29.700 -0.064 0.000 0.984 32 E HN 0.584 nan 8.360 nan 0.000 0.427 33 E N 1.240 121.402 120.200 -0.064 0.000 2.452 33 E HA 0.072 4.420 4.350 -0.002 0.000 0.261 33 E C 0.582 177.168 176.600 -0.023 0.000 0.987 33 E CA 0.955 57.335 56.400 -0.033 0.000 0.926 33 E CB 0.026 29.744 29.700 0.030 0.000 0.934 33 E HN 0.849 nan 8.360 nan 0.000 0.452 34 G N 3.206 111.972 108.800 -0.056 0.000 2.195 34 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.246 34 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.246 34 G C 0.326 175.211 174.900 -0.026 0.000 0.984 34 G CA 0.226 45.299 45.100 -0.046 0.000 0.633 34 G HN 0.640 nan 8.290 nan 0.000 0.525 35 T N 1.411 115.951 114.554 -0.023 0.000 2.888 35 T HA 0.437 4.786 4.350 -0.002 0.000 0.301 35 T C 0.458 175.180 174.700 0.036 0.000 1.001 35 T CA 0.330 62.439 62.100 0.015 0.000 1.147 35 T CB 1.981 70.853 68.868 0.006 0.000 0.931 35 T HN 0.508 nan 8.240 nan 0.000 0.541 36 V N 5.492 125.458 119.914 0.087 0.000 2.435 36 V HA 0.404 4.522 4.120 -0.002 0.000 0.290 36 V C -0.039 176.159 176.094 0.174 0.000 1.030 36 V CA -0.919 61.456 62.300 0.125 0.000 0.881 36 V CB 1.439 33.378 31.823 0.194 0.000 0.983 36 V HN 0.689 nan 8.190 nan 0.000 0.445 37 I N 5.482 126.155 120.570 0.172 0.000 2.339 37 I HA 0.559 4.728 4.170 -0.002 0.000 0.290 37 I C -0.202 176.022 176.117 0.178 0.000 0.994 37 I CA -0.375 61.050 61.300 0.208 0.000 1.191 37 I CB 1.448 39.582 38.000 0.223 0.000 1.343 37 I HN 0.389 nan 8.210 nan 0.000 0.458 38 V N 5.764 125.800 119.914 0.203 0.000 2.925 38 V HA 0.944 5.063 4.120 -0.002 0.000 0.311 38 V C -1.034 175.161 176.094 0.169 0.000 1.104 38 V CA -0.306 62.101 62.300 0.178 0.000 0.954 38 V CB 2.173 34.088 31.823 0.153 0.000 1.022 38 V HN 0.925 nan 8.190 nan 0.000 0.427 39 A N 3.469 126.380 122.820 0.151 0.000 2.515 39 A HA 0.641 4.960 4.320 -0.002 0.000 0.298 39 A C 0.121 177.833 177.584 0.212 0.000 1.059 39 A CA -0.367 51.726 52.037 0.094 0.000 0.698 39 A CB 1.615 20.622 19.000 0.011 0.000 1.289 39 A HN 0.784 nan 8.150 nan 0.000 0.404 40 D N 0.584 121.078 120.400 0.157 0.000 2.144 40 D HA -0.042 4.597 4.640 -0.002 0.000 0.199 40 D C 0.500 177.010 176.300 0.351 0.000 0.984 40 D CA 2.015 56.149 54.000 0.223 0.000 0.834 40 D CB 0.151 41.058 40.800 0.179 0.000 0.955 40 D HN 0.699 nan 8.370 nan 0.000 0.465 41 K N -0.700 119.853 120.400 0.255 0.000 2.551 41 K HA 0.433 4.752 4.320 -0.002 0.000 0.269 41 K C -1.203 175.394 176.600 -0.005 0.000 0.949 41 K CA -0.857 55.531 56.287 0.169 0.000 0.849 41 K CB 1.896 34.451 32.500 0.091 0.000 1.411 41 K HN -0.272 nan 8.250 nan 0.000 0.432 42 Q N 1.077 120.777 119.800 -0.167 0.000 2.337 42 Q HA 0.227 4.566 4.340 -0.002 0.000 0.266 42 Q C 0.125 176.032 176.000 -0.155 0.000 1.023 42 Q CA -0.639 55.058 55.803 -0.177 0.000 0.829 42 Q CB 2.294 30.886 28.738 -0.244 0.000 1.306 42 Q HN 0.913 nan 8.270 nan 0.000 0.449 43 T N -1.368 113.121 114.554 -0.108 0.000 3.044 43 T HA 0.168 4.517 4.350 -0.002 0.000 0.255 43 T C 1.010 175.669 174.700 -0.067 0.000 1.073 43 T CA 0.452 62.503 62.100 -0.081 0.000 1.125 43 T CB 0.240 69.074 68.868 -0.056 0.000 0.908 43 T HN 0.510 nan 8.240 nan 0.000 0.480 44 M N 1.993 121.558 119.600 -0.058 0.000 3.189 44 M HA 0.396 4.875 4.480 -0.002 0.000 0.365 44 M C 0.478 176.784 176.300 0.009 0.000 1.447 44 M CA -0.729 54.565 55.300 -0.010 0.000 0.739 44 M CB 1.224 33.836 32.600 0.019 0.000 1.411 44 M HN 0.275 nan 8.290 nan 0.000 0.494 45 G N 0.801 109.568 108.800 -0.055 0.000 2.441 45 G HA2 0.328 4.287 3.960 -0.002 0.000 0.243 45 G HA3 0.328 4.287 3.960 -0.002 0.000 0.243 45 G C -0.691 174.240 174.900 0.051 0.000 1.281 45 G CA 0.149 45.203 45.100 -0.077 0.000 0.854 45 G HN 0.724 nan 8.290 nan 0.000 0.560 46 H N -0.907 118.183 119.070 0.035 0.000 2.928 46 H HA 0.786 5.341 4.556 -0.002 0.000 0.371 46 H C 0.366 175.713 175.328 0.031 0.000 1.186 46 H CA -0.531 55.548 56.048 0.051 0.000 1.134 46 H CB 1.329 31.093 29.762 0.004 0.000 1.824 46 H HN 0.675 nan 8.280 nan 0.000 0.554 47 G N 0.341 109.290 108.800 0.249 0.000 3.039 47 G HA2 0.389 4.348 3.960 -0.002 0.000 0.159 47 G HA3 0.389 4.348 3.960 -0.002 0.000 0.159 47 G C -0.503 174.480 174.900 0.137 0.000 1.284 47 G CA -1.404 43.779 45.100 0.137 0.000 0.996 47 G HN 0.598 nan 8.290 nan 0.000 0.592 48 R N -0.582 119.962 120.500 0.074 0.000 2.679 48 R HA 0.328 4.667 4.340 -0.002 0.000 0.269 48 R C 0.258 176.585 176.300 0.045 0.000 1.076 48 R CA -0.245 55.882 56.100 0.046 0.000 1.160 48 R CB 0.226 30.547 30.300 0.035 0.000 1.054 48 R HN 0.393 nan 8.270 nan 0.000 0.507 49 L N 1.767 123.001 121.223 0.019 0.000 3.742 49 L HA -0.391 3.948 4.340 -0.002 0.000 0.431 49 L C 0.473 177.333 176.870 -0.015 0.000 1.220 49 L CA 0.664 55.508 54.840 0.005 0.000 0.863 49 L CB -1.774 40.303 42.059 0.030 0.000 1.751 49 L HN 1.030 nan 8.230 nan 0.000 0.922 50 N N -0.407 118.259 118.700 -0.056 0.000 2.732 50 N HA -0.217 4.522 4.740 -0.002 0.000 0.250 50 N C 0.671 176.184 175.510 0.006 0.000 1.097 50 N CA 0.964 53.953 53.050 -0.102 0.000 0.812 50 N CB -0.068 38.348 38.487 -0.120 0.000 1.148 50 N HN 0.542 nan 8.380 nan 0.000 0.572 51 R N 1.309 121.842 120.500 0.055 0.000 2.758 51 R HA -0.018 4.321 4.340 -0.002 0.000 0.263 51 R C 0.489 176.863 176.300 0.123 0.000 1.010 51 R CA 0.502 56.651 56.100 0.081 0.000 1.114 51 R CB 0.387 30.747 30.300 0.099 0.000 0.985 51 R HN 0.160 nan 8.270 nan 0.000 0.439 52 K N 2.227 122.681 120.400 0.089 0.000 2.205 52 K HA 0.069 4.388 4.320 -0.002 0.000 0.279 52 K C -1.123 175.543 176.600 0.110 0.000 1.027 52 K CA -0.399 55.940 56.287 0.087 0.000 0.932 52 K CB 0.780 33.288 32.500 0.012 0.000 1.032 52 K HN 0.509 nan 8.250 nan 0.000 0.466 53 W N 6.364 127.610 121.300 -0.089 0.000 2.318 53 W HA 0.208 4.867 4.660 -0.002 0.000 0.315 53 W C -0.908 175.459 176.519 -0.253 0.000 1.033 53 W CA -0.674 56.582 57.345 -0.148 0.000 1.275 53 W CB 1.118 30.479 29.460 -0.166 0.000 1.250 53 W HN 0.601 nan 8.180 nan 0.000 0.421 54 E N 3.176 122.971 120.200 -0.674 0.000 2.415 54 E HA 0.038 4.386 4.350 -0.002 0.000 0.260 54 E C -0.263 175.843 176.600 -0.823 0.000 1.016 54 E CA 0.483 56.538 56.400 -0.576 0.000 0.924 54 E CB 0.961 30.383 29.700 -0.464 0.000 0.961 54 E HN 0.251 nan 8.360 nan 0.000 0.459 55 S N 4.923 120.193 115.700 -0.716 0.000 2.128 55 S HA 0.256 4.725 4.470 -0.002 0.000 0.157 55 S C -2.260 172.020 174.600 -0.532 0.000 1.650 55 S CA -1.048 56.393 58.200 -1.265 0.000 1.269 55 S CB 0.905 63.270 63.200 -1.392 0.000 1.227 55 S HN 0.358 nan 8.310 nan 0.000 0.405 56 P HA 0.287 nan 4.420 nan 0.000 0.279 56 P C -0.441 177.070 177.300 0.351 0.000 1.276 56 P CA -0.524 62.634 63.100 0.098 0.000 0.801 56 P CB 0.797 32.529 31.700 0.053 0.000 1.127 57 E N -0.666 119.670 120.200 0.225 0.000 2.442 57 E HA 0.292 4.641 4.350 -0.002 0.000 0.262 57 E C 1.034 177.740 176.600 0.176 0.000 1.004 57 E CA 0.965 57.493 56.400 0.213 0.000 0.928 57 E CB -0.355 29.416 29.700 0.119 0.000 0.937 57 E HN 0.820 nan 8.360 nan 0.000 0.446 58 G N 1.809 110.673 108.800 0.107 0.000 2.278 58 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.210 58 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.210 58 G C 0.450 175.290 174.900 -0.100 0.000 1.000 58 G CA -0.371 44.741 45.100 0.020 0.000 0.635 58 G HN 0.820 nan 8.290 nan 0.000 0.495 59 G N -0.649 108.031 108.800 -0.199 0.000 2.552 59 G HA2 0.693 4.652 3.960 -0.002 0.000 0.318 59 G HA3 0.693 4.652 3.960 -0.002 0.000 0.318 59 G C -0.929 173.175 174.900 -1.326 0.000 1.240 59 G CA -0.616 43.974 45.100 -0.851 0.000 1.002 59 G HN 0.884 nan 8.290 nan 0.000 0.493 60 L N 0.400 120.816 121.223 -1.346 0.000 2.295 60 L HA 0.599 4.937 4.340 -0.002 0.000 0.281 60 L C -1.469 175.006 176.870 -0.658 0.000 1.018 60 L CA -1.183 53.190 54.840 -0.779 0.000 0.841 60 L CB 0.384 42.242 42.059 -0.333 0.000 1.218 60 L HN 0.518 nan 8.230 nan 0.000 0.424 61 W N 7.710 129.057 121.300 0.079 0.000 2.336 61 W HA 0.621 5.280 4.660 -0.001 0.000 0.315 61 W C -0.918 175.615 176.519 0.022 0.000 1.016 61 W CA -0.975 56.394 57.345 0.041 0.000 1.318 61 W CB 0.889 30.378 29.460 0.048 0.000 1.247 61 W HN 0.373 nan 8.180 nan 0.000 0.414 62 L N 0.456 121.782 121.223 0.171 0.000 2.409 62 L HA 0.945 5.284 4.340 -0.002 0.000 0.255 62 L C -0.372 176.522 176.870 0.040 0.000 1.027 62 L CA -1.096 53.816 54.840 0.119 0.000 0.834 62 L CB 1.961 44.117 42.059 0.162 0.000 1.426 62 L HN 0.029 nan 8.230 nan 0.000 0.411 63 S N 0.799 116.523 115.700 0.039 0.000 2.548 63 S HA 0.847 5.316 4.470 -0.002 0.000 0.286 63 S C -0.794 173.805 174.600 -0.002 0.000 1.098 63 S CA -0.397 57.798 58.200 -0.008 0.000 0.930 63 S CB 1.544 64.739 63.200 -0.009 0.000 1.070 63 S HN 0.572 nan 8.310 nan 0.000 0.480 64 I N 1.921 122.458 120.570 -0.057 0.000 2.436 64 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 64 I C -0.798 175.251 176.117 -0.114 0.000 1.010 64 I CA -0.977 60.273 61.300 -0.083 0.000 1.098 64 I CB 1.918 39.834 38.000 -0.139 0.000 1.266 64 I HN 0.264 nan 8.210 nan 0.000 0.434 65 V N 7.320 127.175 119.914 -0.098 0.000 2.432 65 V HA 0.360 4.479 4.120 -0.002 0.000 0.271 65 V C 0.120 176.124 176.094 -0.149 0.000 1.046 65 V CA -0.126 62.109 62.300 -0.109 0.000 0.945 65 V CB 0.837 32.603 31.823 -0.095 0.000 0.992 65 V HN 0.453 nan 8.190 nan 0.000 0.471 66 L N 3.756 124.889 121.223 -0.151 0.000 2.354 66 L HA 0.636 4.975 4.340 -0.002 0.000 0.264 66 L C 0.166 177.025 176.870 -0.018 0.000 1.008 66 L CA -0.325 54.419 54.840 -0.159 0.000 0.819 66 L CB 2.277 44.161 42.059 -0.291 0.000 1.339 66 L HN 0.540 nan 8.230 nan 0.000 0.420 67 S N 1.731 117.482 115.700 0.085 0.000 2.539 67 S HA 0.300 4.769 4.470 -0.002 0.000 0.185 67 S C -2.488 172.213 174.600 0.167 0.000 1.181 67 S CA -0.782 57.478 58.200 0.100 0.000 1.216 67 S CB 0.310 63.552 63.200 0.070 0.000 1.476 67 S HN 0.403 nan 8.310 nan 0.000 0.395 68 P HA 0.199 nan 4.420 nan 0.000 0.271 68 P C -0.573 176.808 177.300 0.135 0.000 1.233 68 P CA -0.297 62.952 63.100 0.249 0.000 0.764 68 P CB 0.388 32.339 31.700 0.418 0.000 0.825 69 K N 3.153 123.598 120.400 0.075 0.000 2.751 69 K HA 0.291 4.610 4.320 -0.002 0.000 0.252 69 K C 0.348 176.950 176.600 0.003 0.000 1.277 69 K CA -0.581 55.727 56.287 0.037 0.000 1.226 69 K CB -0.478 32.035 32.500 0.021 0.000 1.658 69 K HN 0.300 nan 8.250 nan 0.000 0.303 70 V N -2.417 117.506 119.914 0.015 0.000 3.103 70 V HA 0.577 4.696 4.120 -0.002 0.000 0.318 70 V C -2.687 173.401 176.094 -0.009 0.000 1.114 70 V CA -2.812 59.465 62.300 -0.038 0.000 1.020 70 V CB 0.941 32.703 31.823 -0.101 0.000 1.085 70 V HN 0.170 nan 8.190 nan 0.000 0.446 71 P HA 0.159 nan 4.420 nan 0.000 0.267 71 P C 0.587 177.897 177.300 0.016 0.000 1.200 71 P CA -0.076 63.017 63.100 -0.012 0.000 0.772 71 P CB 0.398 32.078 31.700 -0.035 0.000 0.855 72 Q N 2.077 121.894 119.800 0.028 0.000 2.197 72 Q HA -0.221 4.118 4.340 -0.002 0.000 0.207 72 Q C 1.626 177.657 176.000 0.052 0.000 0.984 72 Q CA 1.828 57.657 55.803 0.043 0.000 0.869 72 Q CB -0.246 28.518 28.738 0.044 0.000 0.906 72 Q HN 0.602 nan 8.270 nan 0.000 0.426 73 K N -0.090 120.335 120.400 0.041 0.000 2.280 73 K HA -0.107 4.212 4.320 -0.002 0.000 0.202 73 K C 1.093 177.683 176.600 -0.016 0.000 1.047 73 K CA 1.483 57.788 56.287 0.031 0.000 0.942 73 K CB 0.084 32.570 32.500 -0.024 0.000 0.739 73 K HN -0.026 nan 8.250 nan 0.000 0.457 74 D N 1.126 121.533 120.400 0.011 0.000 2.271 74 D HA 0.033 4.672 4.640 -0.002 0.000 0.206 74 D C 1.835 178.261 176.300 0.210 0.000 0.967 74 D CA 0.480 54.532 54.000 0.087 0.000 0.867 74 D CB 0.011 40.836 40.800 0.040 0.000 0.960 74 D HN 0.150 nan 8.370 nan 0.000 0.509 75 L N 0.850 122.162 121.223 0.148 0.000 2.189 75 L HA -0.153 4.186 4.340 -0.002 0.000 0.214 75 L C -0.612 176.266 176.870 0.014 0.000 1.097 75 L CA 1.190 56.093 54.840 0.105 0.000 0.764 75 L CB -1.564 40.531 42.059 0.061 0.000 0.900 75 L HN 0.029 nan 8.230 nan 0.000 0.436 76 P HA -0.106 nan 4.420 nan 0.000 0.237 76 P C 0.948 178.127 177.300 -0.202 0.000 1.178 76 P CA 1.063 64.123 63.100 -0.068 0.000 0.766 76 P CB 0.043 31.760 31.700 0.028 0.000 0.876 77 K N -1.047 119.304 120.400 -0.082 0.000 2.393 77 K HA 0.120 4.439 4.320 -0.002 0.000 0.193 77 K C 1.479 177.932 176.600 -0.244 0.000 1.026 77 K CA 0.117 56.359 56.287 -0.076 0.000 1.064 77 K CB -0.077 32.605 32.500 0.303 0.000 0.833 77 K HN 0.071 nan 8.250 nan 0.000 0.521 78 I N 0.969 121.350 120.570 -0.316 0.000 2.286 78 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 78 I C 2.269 178.202 176.117 -0.306 0.000 1.115 78 I CA 1.147 62.224 61.300 -0.371 0.000 1.392 78 I CB -0.859 36.969 38.000 -0.286 0.000 1.065 78 I HN -0.001 nan 8.210 nan 0.000 0.418 79 V N 1.051 120.738 119.914 -0.378 0.000 2.392 79 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 79 V C 2.447 178.413 176.094 -0.213 0.000 1.059 79 V CA 1.840 63.928 62.300 -0.353 0.000 1.051 79 V CB -0.481 31.054 31.823 -0.480 0.000 0.658 79 V HN 0.159 nan 8.190 nan 0.000 0.455 80 F N -0.046 119.839 119.950 -0.109 0.000 2.234 80 F HA -0.035 4.491 4.527 -0.002 0.000 0.299 80 F C 2.132 177.887 175.800 -0.076 0.000 1.087 80 F CA 1.059 59.018 58.000 -0.068 0.000 1.340 80 F CB -1.047 37.944 39.000 -0.014 0.000 1.031 80 F HN 0.145 nan 8.300 nan 0.000 0.500 81 L N -0.430 120.816 121.223 0.037 0.000 2.017 81 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 81 L C 2.789 179.641 176.870 -0.030 0.000 1.073 81 L CA 1.551 56.377 54.840 -0.025 0.000 0.745 81 L CB -1.456 40.518 42.059 -0.141 0.000 0.894 81 L HN 0.253 nan 8.230 nan 0.000 0.432 82 G N -0.566 108.192 108.800 -0.069 0.000 2.418 82 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 82 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 82 G C 1.770 176.649 174.900 -0.036 0.000 1.158 82 G CA 0.822 45.877 45.100 -0.074 0.000 0.771 82 G HN 0.468 nan 8.290 nan 0.000 0.545 83 A N 0.151 122.972 122.820 0.002 0.000 1.877 83 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 83 A C 2.605 180.207 177.584 0.031 0.000 1.186 83 A CA 1.923 53.977 52.037 0.029 0.000 0.620 83 A CB -0.722 18.332 19.000 0.090 0.000 0.822 83 A HN 0.267 nan 8.150 nan 0.000 0.443 84 V N 0.007 119.948 119.914 0.044 0.000 2.427 84 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 84 V C 2.801 178.905 176.094 0.017 0.000 1.051 84 V CA 1.822 64.141 62.300 0.031 0.000 1.048 84 V CB -1.471 30.376 31.823 0.040 0.000 0.666 84 V HN 0.624 nan 8.190 nan 0.000 0.456 85 G N -0.117 108.687 108.800 0.005 0.000 2.446 85 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 85 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 85 G C 1.685 176.578 174.900 -0.011 0.000 1.168 85 G CA 1.274 46.369 45.100 -0.009 0.000 0.771 85 G HN 0.375 nan 8.290 nan 0.000 0.551 86 V N 0.436 120.341 119.914 -0.015 0.000 2.295 86 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 86 V C 3.056 179.152 176.094 0.003 0.000 1.049 86 V CA 1.556 63.847 62.300 -0.015 0.000 1.024 86 V CB -0.440 31.374 31.823 -0.016 0.000 0.648 86 V HN 0.249 nan 8.190 nan 0.000 0.447 87 V N 0.045 119.965 119.914 0.011 0.000 2.332 87 V HA -0.308 3.810 4.120 -0.002 0.000 0.248 87 V C 2.417 178.527 176.094 0.026 0.000 1.055 87 V CA 2.301 64.611 62.300 0.017 0.000 1.038 87 V CB -0.721 31.111 31.823 0.016 0.000 0.651 87 V HN 0.657 nan 8.190 nan 0.000 0.450 88 E N -0.420 119.795 120.200 0.025 0.000 2.110 88 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 88 E C 2.285 178.919 176.600 0.056 0.000 0.988 88 E CA 1.720 58.139 56.400 0.032 0.000 0.804 88 E CB -0.329 29.385 29.700 0.023 0.000 0.745 88 E HN 0.555 nan 8.360 nan 0.000 0.458 89 T N 1.617 116.207 114.554 0.059 0.000 2.777 89 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 89 T C 1.953 176.767 174.700 0.189 0.000 1.040 89 T CA 0.742 62.912 62.100 0.116 0.000 1.141 89 T CB -0.161 68.734 68.868 0.046 0.000 0.868 89 T HN 0.076 nan 8.240 nan 0.000 0.444 90 L N 0.709 121.990 121.223 0.096 0.000 2.083 90 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 90 L C 2.681 179.638 176.870 0.145 0.000 1.083 90 L CA 1.383 56.283 54.840 0.100 0.000 0.752 90 L CB -0.451 41.632 42.059 0.039 0.000 0.899 90 L HN 0.218 nan 8.230 nan 0.000 0.433 91 K N 0.499 120.958 120.400 0.099 0.000 2.097 91 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 91 K C 1.881 178.523 176.600 0.071 0.000 1.049 91 K CA 1.416 57.745 56.287 0.070 0.000 0.933 91 K CB 0.036 32.560 32.500 0.039 0.000 0.717 91 K HN 0.339 nan 8.250 nan 0.000 0.442 92 E N -0.639 119.617 120.200 0.093 0.000 2.209 92 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 92 E C 0.848 177.367 176.600 -0.135 0.000 0.993 92 E CA 0.960 57.353 56.400 -0.011 0.000 0.819 92 E CB -0.014 29.689 29.700 0.004 0.000 0.745 92 E HN 0.294 nan 8.360 nan 0.000 0.477 93 F N 0.128 120.073 119.950 -0.008 0.000 2.668 93 F HA 0.182 4.707 4.527 -0.002 0.000 0.297 93 F C 0.510 176.307 175.800 -0.005 0.000 1.124 93 F CA -0.112 57.884 58.000 -0.007 0.000 1.353 93 F CB 0.355 39.351 39.000 -0.007 0.000 0.992 93 F HN -0.269 nan 8.300 nan 0.000 0.524 94 S N 0.739 116.497 115.700 0.097 0.000 3.635 94 S HA -0.203 4.266 4.470 -0.002 0.000 0.328 94 S C -0.025 174.616 174.600 0.068 0.000 1.135 94 S CA 0.292 58.528 58.200 0.060 0.000 0.942 94 S CB -2.129 61.093 63.200 0.038 0.000 0.930 94 S HN 0.348 nan 8.310 nan 0.000 0.512 95 I N 1.290 121.910 120.570 0.083 0.000 2.465 95 I HA 0.339 4.508 4.170 -0.002 0.000 0.291 95 I C -0.160 175.979 176.117 0.036 0.000 1.014 95 I CA -0.683 60.651 61.300 0.056 0.000 1.093 95 I CB 1.749 39.784 38.000 0.058 0.000 1.267 95 I HN 0.007 nan 8.210 nan 0.000 0.431 96 D N 5.613 126.023 120.400 0.016 0.000 2.456 96 D HA 0.373 5.011 4.640 -0.002 0.000 0.219 96 D C 0.120 176.412 176.300 -0.013 0.000 1.126 96 D CA -0.046 53.955 54.000 0.001 0.000 0.890 96 D CB 0.937 41.733 40.800 -0.008 0.000 1.025 96 D HN 0.631 nan 8.370 nan 0.000 0.511 97 G N 3.431 112.228 108.800 -0.006 0.000 2.389 97 G HA2 0.557 4.515 3.960 -0.002 0.000 0.317 97 G HA3 0.557 4.515 3.960 -0.002 0.000 0.317 97 G C -0.376 174.512 174.900 -0.021 0.000 1.137 97 G CA -0.800 44.293 45.100 -0.013 0.000 0.870 97 G HN 0.355 nan 8.290 nan 0.000 0.496 98 R N 1.274 121.752 120.500 -0.035 0.000 2.621 98 R HA 0.350 4.689 4.340 -0.002 0.000 0.292 98 R C -0.511 175.790 176.300 0.002 0.000 0.969 98 R CA -0.845 55.235 56.100 -0.032 0.000 0.887 98 R CB 2.219 32.467 30.300 -0.086 0.000 1.180 98 R HN 0.472 nan 8.270 nan 0.000 0.450 99 I N 2.211 122.797 120.570 0.028 0.000 2.416 99 I HA 0.155 4.324 4.170 -0.002 0.000 0.288 99 I C 0.757 176.936 176.117 0.104 0.000 1.051 99 I CA -0.007 61.331 61.300 0.064 0.000 1.375 99 I CB 0.660 38.701 38.000 0.068 0.000 1.407 99 I HN 0.197 nan 8.210 nan 0.000 0.516 100 K N 7.242 127.717 120.400 0.125 0.000 2.316 100 K HA 0.140 4.459 4.320 -0.002 0.000 0.267 100 K C -0.734 176.002 176.600 0.227 0.000 1.025 100 K CA -0.685 55.709 56.287 0.178 0.000 0.896 100 K CB 0.753 33.349 32.500 0.161 0.000 1.124 100 K HN 0.526 nan 8.250 nan 0.000 0.451 101 W N 7.994 129.355 121.300 0.102 0.000 2.391 101 W HA -0.036 4.623 4.660 -0.002 0.000 0.339 101 W C -1.786 174.811 176.519 0.129 0.000 1.252 101 W CA -0.794 56.637 57.345 0.143 0.000 1.304 101 W CB 0.888 30.426 29.460 0.130 0.000 1.179 101 W HN 0.538 nan 8.180 nan 0.000 0.567 102 P HA 0.022 nan 4.420 nan 0.000 0.281 102 P C 0.039 177.154 177.300 -0.307 0.000 1.291 102 P CA 0.694 63.233 63.100 -0.934 0.000 0.906 102 P CB 0.620 31.227 31.700 -1.820 0.000 1.388 103 N N -0.924 117.656 118.700 -0.200 0.000 2.143 103 N HA 0.080 4.819 4.740 -0.002 0.000 0.229 103 N C -0.620 174.861 175.510 -0.049 0.000 1.294 103 N CA -0.097 52.875 53.050 -0.130 0.000 0.883 103 N CB 0.105 38.481 38.487 -0.184 0.000 1.148 103 N HN -0.112 nan 8.380 nan 0.000 0.511 104 D N 0.671 121.078 120.400 0.011 0.000 2.198 104 D HA 0.403 5.042 4.640 -0.002 0.000 0.247 104 D C -0.505 175.835 176.300 0.067 0.000 1.010 104 D CA -0.433 53.600 54.000 0.055 0.000 0.880 104 D CB 3.172 44.030 40.800 0.097 0.000 1.209 104 D HN -0.204 nan 8.370 nan 0.000 0.451 105 V N 2.215 122.173 119.914 0.073 0.000 2.487 105 V HA 0.418 4.537 4.120 -0.002 0.000 0.298 105 V C 0.006 176.138 176.094 0.063 0.000 1.028 105 V CA -0.699 61.636 62.300 0.057 0.000 0.860 105 V CB 1.477 33.325 31.823 0.043 0.000 0.991 105 V HN 0.302 nan 8.190 nan 0.000 0.427 106 L N 4.721 125.964 121.223 0.034 0.000 2.333 106 L HA 0.781 5.120 4.340 -0.002 0.000 0.269 106 L C -0.834 176.015 176.870 -0.035 0.000 1.010 106 L CA -1.058 53.792 54.840 0.016 0.000 0.818 106 L CB 2.277 44.342 42.059 0.011 0.000 1.306 106 L HN 0.303 nan 8.230 nan 0.000 0.430 107 V N 1.793 121.690 119.914 -0.028 0.000 2.409 107 V HA 0.300 4.419 4.120 -0.002 0.000 0.290 107 V C -0.192 175.869 176.094 -0.056 0.000 1.017 107 V CA -0.675 61.598 62.300 -0.045 0.000 0.841 107 V CB 1.221 33.040 31.823 -0.007 0.000 1.003 107 V HN 0.888 nan 8.190 nan 0.000 0.426 108 N N 4.650 123.270 118.700 -0.132 0.000 2.727 108 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 108 N C 0.054 175.576 175.510 0.019 0.000 1.048 108 N CA 1.142 54.138 53.050 -0.090 0.000 0.714 108 N CB -1.088 37.410 38.487 0.019 0.000 0.959 108 N HN 0.946 nan 8.380 nan 0.000 0.544 109 Y N -3.328 116.993 120.300 0.036 0.000 4.798 109 Y HA -0.308 4.242 4.550 -0.002 0.000 0.237 109 Y C 0.533 176.456 175.900 0.039 0.000 1.017 109 Y CA 1.199 59.322 58.100 0.038 0.000 2.010 109 Y CB -1.690 36.789 38.460 0.032 0.000 1.582 109 Y HN 0.259 nan 8.280 nan 0.000 0.621 110 K N 0.692 121.162 120.400 0.115 0.000 2.274 110 K HA 0.769 5.088 4.320 -0.002 0.000 0.262 110 K C 0.229 176.876 176.600 0.078 0.000 0.961 110 K CA -0.131 56.212 56.287 0.092 0.000 0.833 110 K CB 1.678 34.218 32.500 0.068 0.000 1.102 110 K HN 0.159 nan 8.250 nan 0.000 0.436 111 A N 3.559 126.433 122.820 0.091 0.000 2.524 111 A HA 0.087 4.406 4.320 -0.002 0.000 0.250 111 A C 0.641 178.295 177.584 0.117 0.000 1.078 111 A CA 0.119 52.225 52.037 0.115 0.000 0.761 111 A CB -0.232 18.853 19.000 0.142 0.000 1.012 111 A HN 0.986 nan 8.150 nan 0.000 0.500 112 I N 0.953 121.601 120.570 0.130 0.000 4.323 112 I HA 0.473 4.642 4.170 -0.002 0.000 0.328 112 I C 0.598 176.837 176.117 0.203 0.000 1.310 112 I CA 0.758 62.134 61.300 0.127 0.000 1.186 112 I CB 0.254 38.294 38.000 0.068 0.000 1.130 112 I HN 0.728 nan 8.210 nan 0.000 0.411 113 A N -0.376 122.588 122.820 0.240 0.000 2.612 113 A HA 0.753 5.072 4.320 -0.002 0.000 0.293 113 A C -0.824 176.868 177.584 0.179 0.000 1.075 113 A CA -0.123 52.065 52.037 0.251 0.000 0.680 113 A CB 1.057 20.117 19.000 0.100 0.000 1.279 113 A HN 0.161 nan 8.150 nan 0.000 0.411 114 G N -0.535 108.220 108.800 -0.075 0.000 2.667 114 G HA2 0.647 4.606 3.960 -0.002 0.000 0.298 114 G HA3 0.647 4.606 3.960 -0.002 0.000 0.298 114 G C -1.563 173.108 174.900 -0.383 0.000 1.377 114 G CA -0.504 44.418 45.100 -0.298 0.000 0.964 114 G HN 1.204 nan 8.290 nan 0.000 0.493 115 V N 1.247 121.000 119.914 -0.269 0.000 2.604 115 V HA 0.703 4.822 4.120 -0.002 0.000 0.305 115 V C -0.837 175.111 176.094 -0.243 0.000 1.043 115 V CA -0.838 61.315 62.300 -0.244 0.000 0.888 115 V CB 1.729 33.449 31.823 -0.172 0.000 0.995 115 V HN 0.697 nan 8.190 nan 0.000 0.429 116 L N 5.412 126.494 121.223 -0.235 0.000 2.446 116 L HA 0.687 5.026 4.340 -0.002 0.000 0.268 116 L C -0.857 175.917 176.870 -0.160 0.000 0.975 116 L CA -0.027 54.701 54.840 -0.187 0.000 0.848 116 L CB 1.836 43.787 42.059 -0.180 0.000 1.225 116 L HN 0.450 nan 8.230 nan 0.000 0.410 117 V N 4.440 124.262 119.914 -0.154 0.000 2.435 117 V HA 0.566 4.685 4.120 -0.002 0.000 0.290 117 V C -0.335 175.694 176.094 -0.107 0.000 1.030 117 V CA -0.527 61.688 62.300 -0.142 0.000 0.881 117 V CB 1.706 33.425 31.823 -0.174 0.000 0.983 117 V HN 0.742 nan 8.190 nan 0.000 0.445 118 E N 2.647 122.795 120.200 -0.086 0.000 2.246 118 E HA 0.550 4.899 4.350 -0.002 0.000 0.266 118 E C -0.200 176.365 176.600 -0.059 0.000 0.880 118 E CA -0.551 55.812 56.400 -0.063 0.000 0.762 118 E CB 2.333 32.012 29.700 -0.034 0.000 1.180 118 E HN 0.828 nan 8.360 nan 0.000 0.416 119 G N 1.716 110.484 108.800 -0.053 0.000 2.322 119 G HA2 0.296 4.255 3.960 -0.002 0.000 0.309 119 G HA3 0.296 4.255 3.960 -0.002 0.000 0.309 119 G C 0.105 174.987 174.900 -0.031 0.000 1.121 119 G CA -0.341 44.735 45.100 -0.040 0.000 0.886 119 G HN 0.282 nan 8.290 nan 0.000 0.447 120 K N 1.626 122.011 120.400 -0.025 0.000 2.618 120 K HA 0.400 4.719 4.320 -0.002 0.000 0.207 120 K C 1.495 178.090 176.600 -0.008 0.000 1.058 120 K CA 0.511 56.787 56.287 -0.019 0.000 1.086 120 K CB -0.105 32.381 32.500 -0.023 0.000 0.827 120 K HN 0.928 nan 8.250 nan 0.000 0.481 121 G N 1.285 110.083 108.800 -0.004 0.000 4.236 121 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.222 121 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.222 121 G C 0.746 175.655 174.900 0.015 0.000 1.354 121 G CA 0.656 45.759 45.100 0.005 0.000 0.966 121 G HN 0.597 nan 8.290 nan 0.000 0.624 122 D N 1.615 122.026 120.400 0.019 0.000 2.340 122 D HA 0.175 4.814 4.640 -0.002 0.000 0.220 122 D C 0.858 177.176 176.300 0.030 0.000 1.039 122 D CA 1.424 55.446 54.000 0.036 0.000 0.866 122 D CB 0.088 40.922 40.800 0.055 0.000 0.913 122 D HN 0.947 nan 8.370 nan 0.000 0.523 123 K N -0.890 119.516 120.400 0.010 0.000 2.772 123 K HA 0.439 4.758 4.320 -0.002 0.000 0.292 123 K C -1.989 174.599 176.600 -0.020 0.000 1.049 123 K CA -0.888 55.395 56.287 -0.007 0.000 0.846 123 K CB 0.629 33.111 32.500 -0.030 0.000 1.514 123 K HN -0.091 nan 8.250 nan 0.000 0.373 124 I N 1.852 122.401 120.570 -0.035 0.000 2.465 124 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 124 I C -0.922 175.146 176.117 -0.082 0.000 1.014 124 I CA -1.351 59.917 61.300 -0.053 0.000 1.093 124 I CB 2.259 40.231 38.000 -0.047 0.000 1.267 124 I HN 0.325 nan 8.210 nan 0.000 0.431 125 V N 6.748 126.613 119.914 -0.082 0.000 2.347 125 V HA 0.282 4.400 4.120 -0.002 0.000 0.280 125 V C -0.307 175.720 176.094 -0.112 0.000 1.021 125 V CA -0.616 61.630 62.300 -0.090 0.000 0.847 125 V CB 1.618 33.401 31.823 -0.066 0.000 0.990 125 V HN 0.394 nan 8.190 nan 0.000 0.444 126 L N 5.876 127.019 121.223 -0.133 0.000 2.264 126 L HA 0.807 5.146 4.340 -0.002 0.000 0.287 126 L C 0.494 177.284 176.870 -0.134 0.000 1.039 126 L CA 0.192 54.941 54.840 -0.152 0.000 0.829 126 L CB 0.715 42.662 42.059 -0.186 0.000 1.211 126 L HN 0.633 nan 8.230 nan 0.000 0.427 127 G N 6.270 114.983 108.800 -0.146 0.000 2.343 127 G HA2 0.646 4.605 3.960 -0.002 0.000 0.319 127 G HA3 0.646 4.605 3.960 -0.002 0.000 0.319 127 G C -0.877 173.912 174.900 -0.184 0.000 1.126 127 G CA -0.452 44.556 45.100 -0.154 0.000 0.889 127 G HN 0.604 nan 8.290 nan 0.000 0.457 128 I N 1.332 121.813 120.570 -0.147 0.000 2.533 128 I HA 0.540 4.709 4.170 -0.002 0.000 0.290 128 I C 0.257 176.319 176.117 -0.092 0.000 1.056 128 I CA -0.920 60.290 61.300 -0.150 0.000 1.057 128 I CB 2.744 40.684 38.000 -0.100 0.000 1.240 128 I HN 0.582 nan 8.210 nan 0.000 0.423 129 G N 5.988 114.698 108.800 -0.150 0.000 2.626 129 G HA2 0.652 4.611 3.960 -0.002 0.000 0.304 129 G HA3 0.652 4.611 3.960 -0.002 0.000 0.304 129 G C -1.760 173.322 174.900 0.302 0.000 1.385 129 G CA -0.354 44.858 45.100 0.187 0.000 0.957 129 G HN 0.377 nan 8.290 nan 0.000 0.504 130 L N 2.147 123.486 121.223 0.194 0.000 2.381 130 L HA 0.542 4.881 4.340 -0.002 0.000 0.274 130 L C -0.960 175.883 176.870 -0.046 0.000 0.988 130 L CA -1.058 53.832 54.840 0.083 0.000 0.824 130 L CB 1.798 43.821 42.059 -0.060 0.000 1.263 130 L HN 0.352 nan 8.230 nan 0.000 0.410 131 N N 3.996 122.765 118.700 0.116 0.000 2.420 131 N HA 0.249 4.988 4.740 -0.002 0.000 0.262 131 N C 0.349 175.826 175.510 -0.056 0.000 1.144 131 N CA -0.059 53.030 53.050 0.066 0.000 0.952 131 N CB 1.950 40.518 38.487 0.135 0.000 1.081 131 N HN 0.562 nan 8.380 nan 0.000 0.480 132 V N 2.388 122.226 119.914 -0.125 0.000 3.204 132 V HA 0.109 4.228 4.120 -0.002 0.000 0.218 132 V C 1.213 177.260 176.094 -0.078 0.000 1.159 132 V CA 0.456 62.674 62.300 -0.137 0.000 1.282 132 V CB 0.038 31.738 31.823 -0.205 0.000 1.225 132 V HN 0.578 nan 8.190 nan 0.000 0.509 133 N N 0.924 119.586 118.700 -0.064 0.000 2.171 133 N HA 0.095 4.834 4.740 -0.002 0.000 0.212 133 N C 0.158 175.674 175.510 0.010 0.000 1.184 133 N CA -0.070 52.965 53.050 -0.024 0.000 0.888 133 N CB 0.164 38.636 38.487 -0.025 0.000 1.038 133 N HN 0.642 nan 8.380 nan 0.000 0.517 134 N N 1.264 119.985 118.700 0.036 0.000 2.467 134 N HA 0.048 4.787 4.740 -0.002 0.000 0.262 134 N C -0.161 175.390 175.510 0.069 0.000 1.234 134 N CA 0.112 53.216 53.050 0.091 0.000 0.952 134 N CB 1.353 39.973 38.487 0.222 0.000 1.158 134 N HN -0.133 nan 8.380 nan 0.000 0.463 135 K N 0.084 120.517 120.400 0.054 0.000 2.326 135 K HA 0.221 4.540 4.320 -0.002 0.000 0.275 135 K C 0.019 176.625 176.600 0.011 0.000 1.018 135 K CA -0.578 55.723 56.287 0.022 0.000 0.962 135 K CB 0.965 33.469 32.500 0.007 0.000 0.953 135 K HN 0.559 nan 8.250 nan 0.000 0.475 136 V N -0.234 119.673 119.914 -0.011 0.000 2.960 136 V HA 0.565 4.684 4.120 -0.002 0.000 0.315 136 V C -2.299 173.754 176.094 -0.069 0.000 1.087 136 V CA -2.200 60.072 62.300 -0.046 0.000 0.982 136 V CB 1.275 33.083 31.823 -0.025 0.000 1.039 136 V HN 0.700 nan 8.190 nan 0.000 0.437 137 P HA 0.239 nan 4.420 nan 0.000 0.272 137 P C -0.524 176.740 177.300 -0.060 0.000 1.223 137 P CA -0.199 62.843 63.100 -0.098 0.000 0.784 137 P CB 0.169 31.784 31.700 -0.142 0.000 0.923 138 N N 0.298 118.972 118.700 -0.043 0.000 2.357 138 N HA 0.257 4.995 4.740 -0.002 0.000 0.257 138 N C 1.479 176.979 175.510 -0.017 0.000 1.250 138 N CA 1.644 54.680 53.050 -0.024 0.000 0.862 138 N CB -0.229 38.247 38.487 -0.019 0.000 1.066 138 N HN 0.797 nan 8.380 nan 0.000 0.468 139 G N -0.455 108.344 108.800 -0.002 0.000 2.234 139 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.235 139 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.235 139 G C 0.195 175.107 174.900 0.020 0.000 0.997 139 G CA 0.074 45.181 45.100 0.012 0.000 0.623 139 G HN 0.892 nan 8.290 nan 0.000 0.514 140 A N -0.994 121.828 122.820 0.003 0.000 2.261 140 A HA 0.965 5.284 4.320 -0.002 0.000 0.323 140 A C 0.295 177.890 177.584 0.017 0.000 1.107 140 A CA 0.816 52.859 52.037 0.009 0.000 0.883 140 A CB 1.601 20.583 19.000 -0.029 0.000 1.251 140 A HN 1.251 nan 8.150 nan 0.000 0.502 141 T N -1.449 113.122 114.554 0.029 0.000 2.778 141 T HA 0.717 5.066 4.350 -0.002 0.000 0.293 141 T C -0.632 174.087 174.700 0.032 0.000 1.144 141 T CA 0.255 62.372 62.100 0.027 0.000 1.010 141 T CB 1.252 70.138 68.868 0.030 0.000 1.325 141 T HN 1.866 nan 8.240 nan 0.000 0.515 142 S N 0.245 115.958 115.700 0.022 0.000 2.638 142 S HA 0.449 4.918 4.470 -0.002 0.000 0.274 142 S C 1.107 175.704 174.600 -0.005 0.000 1.157 142 S CA -0.872 57.335 58.200 0.013 0.000 0.826 142 S CB 1.068 64.275 63.200 0.012 0.000 1.139 142 S HN 0.716 nan 8.310 nan 0.000 0.474 143 M N 1.110 120.689 119.600 -0.034 0.000 2.159 143 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 143 M C 2.267 178.554 176.300 -0.021 0.000 1.063 143 M CA 1.648 56.919 55.300 -0.048 0.000 1.110 143 M CB -0.523 32.000 32.600 -0.128 0.000 1.374 143 M HN 0.854 nan 8.290 nan 0.000 0.411 144 K N 1.195 121.582 120.400 -0.022 0.000 2.057 144 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 144 K C 1.787 178.391 176.600 0.006 0.000 1.050 144 K CA 1.197 57.481 56.287 -0.005 0.000 0.935 144 K CB -0.090 32.406 32.500 -0.007 0.000 0.715 144 K HN 0.302 nan 8.250 nan 0.000 0.439 145 L N 0.938 122.165 121.223 0.007 0.000 2.131 145 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 145 L C 2.378 179.257 176.870 0.015 0.000 1.092 145 L CA 0.956 55.803 54.840 0.012 0.000 0.759 145 L CB -0.279 41.787 42.059 0.013 0.000 0.903 145 L HN 0.216 nan 8.230 nan 0.000 0.435 146 E N 0.056 120.265 120.200 0.015 0.000 2.107 146 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 146 E C 2.203 178.819 176.600 0.025 0.000 0.982 146 E CA 1.034 57.446 56.400 0.020 0.000 0.809 146 E CB 0.049 29.760 29.700 0.019 0.000 0.756 146 E HN 0.503 nan 8.360 nan 0.000 0.459 147 L N -0.829 120.411 121.223 0.029 0.000 2.513 147 L HA 0.222 4.560 4.340 -0.002 0.000 0.222 147 L C 1.305 178.193 176.870 0.030 0.000 1.096 147 L CA 0.403 55.265 54.840 0.037 0.000 0.857 147 L CB 0.076 42.170 42.059 0.057 0.000 1.026 147 L HN 0.181 nan 8.230 nan 0.000 0.469 148 G N 1.138 109.951 108.800 0.023 0.000 2.160 148 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.251 148 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.251 148 G C 0.146 175.057 174.900 0.019 0.000 1.008 148 G CA 0.413 45.524 45.100 0.019 0.000 0.724 148 G HN 0.518 nan 8.290 nan 0.000 0.514 149 S N -1.806 113.907 115.700 0.022 0.000 2.552 149 S HA 0.598 5.067 4.470 -0.002 0.000 0.272 149 S C -0.774 173.839 174.600 0.021 0.000 1.150 149 S CA -0.537 57.676 58.200 0.022 0.000 0.849 149 S CB 2.073 65.289 63.200 0.027 0.000 1.113 149 S HN 0.509 nan 8.310 nan 0.000 0.458 150 E N 0.571 120.781 120.200 0.016 0.000 2.452 150 E HA 0.386 4.735 4.350 -0.002 0.000 0.261 150 E C -0.894 175.718 176.600 0.020 0.000 0.987 150 E CA 0.154 56.560 56.400 0.010 0.000 0.926 150 E CB 0.559 30.264 29.700 0.009 0.000 0.934 150 E HN 0.544 nan 8.360 nan 0.000 0.452 151 V N 6.779 126.695 119.914 0.004 0.000 2.459 151 V HA 0.324 4.443 4.120 -0.002 0.000 0.295 151 V C -2.207 173.889 176.094 0.004 0.000 1.029 151 V CA -2.082 60.230 62.300 0.019 0.000 0.874 151 V CB 1.728 33.518 31.823 -0.054 0.000 0.985 151 V HN 0.730 nan 8.190 nan 0.000 0.438 152 P HA 0.071 nan 4.420 nan 0.000 0.264 152 P C 0.647 177.953 177.300 0.009 0.000 1.229 152 P CA -0.091 63.031 63.100 0.037 0.000 0.780 152 P CB 0.582 32.327 31.700 0.075 0.000 0.808 153 L N 5.007 126.210 121.223 -0.032 0.000 2.081 153 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 153 L C 1.759 178.627 176.870 -0.003 0.000 1.080 153 L CA 1.816 56.621 54.840 -0.059 0.000 0.754 153 L CB -1.077 40.932 42.059 -0.084 0.000 0.893 153 L HN 0.304 nan 8.230 nan 0.000 0.433 154 L N -1.520 119.709 121.223 0.009 0.000 2.141 154 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 154 L C 2.444 179.401 176.870 0.146 0.000 1.094 154 L CA 1.723 56.595 54.840 0.054 0.000 0.763 154 L CB -0.862 41.198 42.059 0.001 0.000 0.908 154 L HN 0.248 nan 8.230 nan 0.000 0.437 155 S N -1.172 114.608 115.700 0.134 0.000 2.368 155 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 155 S C 1.980 176.734 174.600 0.255 0.000 1.029 155 S CA 1.324 59.651 58.200 0.211 0.000 0.988 155 S CB -0.341 63.029 63.200 0.283 0.000 0.838 155 S HN 0.349 nan 8.310 nan 0.000 0.462 156 V N 1.362 121.343 119.914 0.112 0.000 2.358 156 V HA -0.144 3.974 4.120 -0.002 0.000 0.246 156 V C 1.869 177.983 176.094 0.033 0.000 1.047 156 V CA 1.729 63.992 62.300 -0.062 0.000 1.035 156 V CB -0.780 30.870 31.823 -0.288 0.000 0.658 156 V HN 0.494 nan 8.190 nan 0.000 0.452 157 F N 1.457 121.373 119.950 -0.056 0.000 2.095 157 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 157 F C 2.617 178.414 175.800 -0.006 0.000 1.104 157 F CA 1.867 59.842 58.000 -0.043 0.000 1.232 157 F CB -0.293 38.681 39.000 -0.044 0.000 0.987 157 F HN -0.053 nan 8.300 nan 0.000 0.475 158 R N -0.360 120.201 120.500 0.102 0.000 2.091 158 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 158 R C 2.635 178.898 176.300 -0.061 0.000 1.136 158 R CA 1.558 57.659 56.100 0.003 0.000 0.959 158 R CB -0.941 29.423 30.300 0.108 0.000 0.856 158 R HN 0.367 nan 8.270 nan 0.000 0.437 159 S N 0.878 116.593 115.700 0.024 0.000 2.356 159 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 159 S C 1.919 176.500 174.600 -0.031 0.000 1.032 159 S CA 1.129 59.356 58.200 0.046 0.000 1.005 159 S CB -0.190 63.136 63.200 0.210 0.000 0.867 159 S HN 0.234 nan 8.310 nan 0.000 0.449 160 L N 1.659 122.831 121.223 -0.085 0.000 2.046 160 L HA 0.024 4.362 4.340 -0.002 0.000 0.208 160 L C 2.101 178.859 176.870 -0.187 0.000 1.077 160 L CA 1.647 56.411 54.840 -0.126 0.000 0.747 160 L CB -0.676 41.294 42.059 -0.148 0.000 0.896 160 L HN 0.332 nan 8.230 nan 0.000 0.432 161 I N -0.675 119.697 120.570 -0.331 0.000 2.226 161 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 161 I C 2.350 178.364 176.117 -0.172 0.000 1.100 161 I CA 1.579 62.677 61.300 -0.337 0.000 1.374 161 I CB -1.786 35.867 38.000 -0.578 0.000 1.057 161 I HN 0.294 nan 8.210 nan 0.000 0.413 162 T N 1.410 115.887 114.554 -0.129 0.000 2.746 162 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 162 T C 1.744 176.423 174.700 -0.036 0.000 1.039 162 T CA 1.289 63.353 62.100 -0.060 0.000 1.142 162 T CB -0.185 68.661 68.868 -0.037 0.000 0.866 162 T HN 0.277 nan 8.240 nan 0.000 0.444 163 N N 1.234 119.911 118.700 -0.038 0.000 2.142 163 N HA 0.040 4.779 4.740 -0.002 0.000 0.186 163 N C 1.899 177.403 175.510 -0.009 0.000 1.023 163 N CA 0.822 53.862 53.050 -0.015 0.000 0.852 163 N CB -0.463 38.017 38.487 -0.011 0.000 0.998 163 N HN 0.351 nan 8.380 nan 0.000 0.424 164 L N 0.552 121.753 121.223 -0.036 0.000 2.056 164 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 164 L C 2.079 178.967 176.870 0.029 0.000 1.078 164 L CA 1.153 55.977 54.840 -0.027 0.000 0.749 164 L CB -0.459 41.549 42.059 -0.085 0.000 0.901 164 L HN 0.072 nan 8.230 nan 0.000 0.433 165 D N 0.155 120.565 120.400 0.016 0.000 2.123 165 D HA -0.247 4.392 4.640 -0.002 0.000 0.196 165 D C 2.326 178.686 176.300 0.100 0.000 0.992 165 D CA 1.310 55.353 54.000 0.072 0.000 0.833 165 D CB 0.076 40.895 40.800 0.031 0.000 0.954 165 D HN 0.051 nan 8.370 nan 0.000 0.455 166 R N -0.347 120.188 120.500 0.058 0.000 2.066 166 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 166 R C 2.462 178.807 176.300 0.075 0.000 1.131 166 R CA 0.968 57.100 56.100 0.053 0.000 0.955 166 R CB -0.298 30.021 30.300 0.031 0.000 0.851 166 R HN 0.254 nan 8.270 nan 0.000 0.432 167 L N -0.359 120.915 121.223 0.085 0.000 2.046 167 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 167 L C 2.444 179.421 176.870 0.179 0.000 1.077 167 L CA 1.356 56.260 54.840 0.107 0.000 0.747 167 L CB -0.636 41.470 42.059 0.078 0.000 0.896 167 L HN 0.267 nan 8.230 nan 0.000 0.432 168 Y N 0.337 120.662 120.300 0.042 0.000 2.163 168 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 168 Y C 2.273 178.260 175.900 0.145 0.000 1.136 168 Y CA 1.304 59.452 58.100 0.079 0.000 1.147 168 Y CB -0.198 38.271 38.460 0.015 0.000 0.987 168 Y HN -0.043 nan 8.280 nan 0.000 0.509 169 L N 0.635 121.868 121.223 0.017 0.000 2.042 169 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 169 L C 2.252 179.083 176.870 -0.066 0.000 1.076 169 L CA 2.160 56.952 54.840 -0.081 0.000 0.749 169 L CB -1.373 40.685 42.059 -0.001 0.000 0.893 169 L HN 0.319 nan 8.230 nan 0.000 0.432 170 N N -0.727 117.979 118.700 0.009 0.000 2.216 170 N HA -0.252 4.487 4.740 -0.002 0.000 0.183 170 N C 1.900 177.418 175.510 0.013 0.000 1.017 170 N CA 0.992 54.049 53.050 0.011 0.000 0.861 170 N CB -0.299 38.213 38.487 0.041 0.000 0.986 170 N HN 0.287 nan 8.380 nan 0.000 0.428 171 F N 0.977 120.877 119.950 -0.083 0.000 2.161 171 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 171 F C 1.681 177.403 175.800 -0.131 0.000 1.089 171 F CA 1.201 59.158 58.000 -0.073 0.000 1.282 171 F CB -0.142 38.848 39.000 -0.016 0.000 1.010 171 F HN 0.064 nan 8.300 nan 0.000 0.485 172 L N -0.038 121.043 121.223 -0.237 0.000 2.191 172 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 172 L C 2.244 178.950 176.870 -0.274 0.000 1.103 172 L CA 1.064 55.711 54.840 -0.322 0.000 0.769 172 L CB -0.553 41.328 42.059 -0.297 0.000 0.908 172 L HN 0.119 nan 8.230 nan 0.000 0.438 173 K N -0.529 119.747 120.400 -0.207 0.000 2.214 173 K HA 0.148 4.467 4.320 -0.002 0.000 0.201 173 K C 0.353 176.857 176.600 -0.159 0.000 1.049 173 K CA 0.494 56.689 56.287 -0.153 0.000 0.978 173 K CB 0.253 32.694 32.500 -0.097 0.000 0.842 173 K HN 0.236 nan 8.250 nan 0.000 0.474 174 N N 1.714 120.320 118.700 -0.158 0.000 2.844 174 N HA 0.184 4.923 4.740 -0.002 0.000 0.268 174 N C -2.445 172.970 175.510 -0.157 0.000 1.574 174 N CA -1.210 51.763 53.050 -0.128 0.000 0.838 174 N CB 1.547 39.998 38.487 -0.060 0.000 1.177 174 N HN -0.151 nan 8.380 nan 0.000 0.495 175 P HA -0.165 nan 4.420 nan 0.000 0.218 175 P C 1.645 178.913 177.300 -0.052 0.000 1.146 175 P CA 1.042 63.894 63.100 -0.414 0.000 0.820 175 P CB 0.419 31.809 31.700 -0.517 0.000 0.778 176 M N -0.924 118.650 119.600 -0.044 0.000 2.254 176 M HA -0.124 4.354 4.480 -0.002 0.000 0.265 176 M C 1.082 177.412 176.300 0.050 0.000 1.066 176 M CA 1.775 57.082 55.300 0.012 0.000 1.123 176 M CB -0.409 32.182 32.600 -0.015 0.000 1.388 176 M HN -0.241 nan 8.290 nan 0.000 0.425 177 D N 1.141 121.568 120.400 0.044 0.000 2.149 177 D HA -0.223 4.416 4.640 -0.002 0.000 0.194 177 D C 1.744 178.091 176.300 0.079 0.000 1.001 177 D CA 1.480 55.512 54.000 0.053 0.000 0.849 177 D CB -0.488 40.340 40.800 0.048 0.000 0.939 177 D HN 0.438 nan 8.370 nan 0.000 0.449 178 I N 0.507 121.162 120.570 0.142 0.000 2.264 178 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 178 I C 2.038 178.196 176.117 0.070 0.000 1.111 178 I CA 1.078 62.465 61.300 0.145 0.000 1.382 178 I CB -0.171 37.978 38.000 0.249 0.000 1.060 178 I HN 0.017 nan 8.210 nan 0.000 0.418 179 L N 0.250 121.515 121.223 0.069 0.000 2.042 179 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 179 L C 2.288 179.128 176.870 -0.050 0.000 1.076 179 L CA 1.498 56.322 54.840 -0.026 0.000 0.749 179 L CB -1.006 41.074 42.059 0.035 0.000 0.893 179 L HN 0.358 nan 8.230 nan 0.000 0.432 180 N N 0.198 118.893 118.700 -0.007 0.000 2.188 180 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 180 N C 1.970 177.470 175.510 -0.017 0.000 1.018 180 N CA 1.190 54.235 53.050 -0.009 0.000 0.858 180 N CB -0.126 38.365 38.487 0.006 0.000 0.989 180 N HN 0.357 nan 8.380 nan 0.000 0.426 181 L N 0.700 121.917 121.223 -0.009 0.000 2.141 181 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 181 L C 2.296 179.146 176.870 -0.033 0.000 1.094 181 L CA 0.578 55.414 54.840 -0.008 0.000 0.763 181 L CB -0.291 41.776 42.059 0.014 0.000 0.908 181 L HN -0.047 nan 8.230 nan 0.000 0.437 182 V N -0.161 119.704 119.914 -0.083 0.000 2.307 182 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 182 V C 2.598 178.630 176.094 -0.103 0.000 1.045 182 V CA 1.594 63.805 62.300 -0.149 0.000 1.024 182 V CB -0.554 31.021 31.823 -0.414 0.000 0.651 182 V HN 0.416 nan 8.190 nan 0.000 0.449 183 R N 0.173 120.620 120.500 -0.088 0.000 2.091 183 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 183 R C 1.937 178.223 176.300 -0.023 0.000 1.136 183 R CA 1.745 57.817 56.100 -0.047 0.000 0.959 183 R CB -0.531 29.749 30.300 -0.032 0.000 0.856 183 R HN 0.518 nan 8.270 nan 0.000 0.437 184 D N 0.011 120.399 120.400 -0.020 0.000 2.310 184 D HA -0.068 4.571 4.640 -0.002 0.000 0.212 184 D C 0.799 177.096 176.300 -0.006 0.000 0.965 184 D CA 0.934 54.929 54.000 -0.009 0.000 0.879 184 D CB -0.062 40.735 40.800 -0.006 0.000 0.921 184 D HN 0.215 nan 8.370 nan 0.000 0.510 185 N N -0.090 118.603 118.700 -0.011 0.000 2.197 185 N HA 0.115 4.854 4.740 -0.002 0.000 0.228 185 N C 0.125 175.637 175.510 0.002 0.000 1.212 185 N CA -0.003 53.045 53.050 -0.005 0.000 0.883 185 N CB 1.087 39.573 38.487 -0.003 0.000 1.107 185 N HN 0.316 nan 8.380 nan 0.000 0.519 186 M N -1.219 118.386 119.600 0.008 0.000 2.664 186 M HA 0.559 5.038 4.480 -0.002 0.000 0.314 186 M C -0.575 175.751 176.300 0.044 0.000 1.200 186 M CA -0.681 54.640 55.300 0.035 0.000 0.916 186 M CB 1.543 34.176 32.600 0.055 0.000 1.717 186 M HN -0.262 nan 8.290 nan 0.000 0.470 187 I N 3.320 123.932 120.570 0.069 0.000 2.494 187 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 187 I C -0.703 175.467 176.117 0.088 0.000 1.106 187 I CA 0.150 61.502 61.300 0.085 0.000 1.369 187 I CB -0.244 37.834 38.000 0.130 0.000 1.410 187 I HN 0.582 nan 8.210 nan 0.000 0.523 188 L N 4.348 125.611 121.223 0.066 0.000 2.277 188 L HA 0.645 4.983 4.340 -0.002 0.000 0.254 188 L C 1.046 177.945 176.870 0.047 0.000 1.044 188 L CA -0.831 54.038 54.840 0.048 0.000 0.842 188 L CB 1.696 43.772 42.059 0.028 0.000 1.422 188 L HN 0.698 nan 8.230 nan 0.000 0.422 189 G N 0.575 109.394 108.800 0.032 0.000 2.153 189 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.252 189 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.252 189 G C -0.252 174.669 174.900 0.035 0.000 0.994 189 G CA 0.338 45.455 45.100 0.029 0.000 0.698 189 G HN 0.704 nan 8.290 nan 0.000 0.521 190 V N -3.668 116.271 119.914 0.041 0.000 3.046 190 V HA 0.857 4.975 4.120 -0.002 0.000 0.316 190 V C 0.482 176.592 176.094 0.026 0.000 1.104 190 V CA -1.491 60.832 62.300 0.038 0.000 1.006 190 V CB 1.804 33.664 31.823 0.060 0.000 1.058 190 V HN 0.436 nan 8.190 nan 0.000 0.440 191 R N 1.108 121.617 120.500 0.014 0.000 2.390 191 R HA 0.714 5.053 4.340 -0.002 0.000 0.291 191 R C -0.606 175.698 176.300 0.006 0.000 1.070 191 R CA 0.006 56.112 56.100 0.011 0.000 1.014 191 R CB 1.383 31.686 30.300 0.004 0.000 1.007 191 R HN 1.111 nan 8.270 nan 0.000 0.466 192 V N -0.008 119.909 119.914 0.005 0.000 3.160 192 V HA 0.599 4.718 4.120 -0.002 0.000 0.310 192 V C -1.298 174.770 176.094 -0.042 0.000 1.181 192 V CA -1.105 61.190 62.300 -0.009 0.000 1.047 192 V CB 2.063 33.886 31.823 0.001 0.000 1.068 192 V HN 0.759 nan 8.190 nan 0.000 0.441 193 K N 2.032 122.391 120.400 -0.069 0.000 2.358 193 K HA 0.655 4.974 4.320 -0.002 0.000 0.260 193 K C -1.473 175.002 176.600 -0.209 0.000 0.956 193 K CA -0.780 55.429 56.287 -0.130 0.000 0.834 193 K CB 1.506 33.958 32.500 -0.081 0.000 1.102 193 K HN 0.709 nan 8.250 nan 0.000 0.431 194 I N 5.556 125.858 120.570 -0.447 0.000 2.392 194 I HA 0.367 4.536 4.170 -0.002 0.000 0.295 194 I C -0.034 175.820 176.117 -0.439 0.000 0.985 194 I CA -0.716 60.275 61.300 -0.515 0.000 1.221 194 I CB 1.142 38.569 38.000 -0.955 0.000 1.366 194 I HN 0.647 nan 8.210 nan 0.000 0.467 200 F N -0.478 119.462 119.950 -0.017 0.000 2.769 200 F HA 0.808 5.334 4.527 -0.002 0.000 0.313 200 F C -1.359 174.430 175.800 -0.018 0.000 1.146 200 F CA -0.818 57.171 58.000 -0.018 0.000 0.934 200 F CB 0.612 39.597 39.000 -0.024 0.000 1.283 200 F HN 0.666 nan 8.300 nan 0.000 0.443 201 E N 0.671 121.015 120.200 0.240 0.000 2.281 201 E HA 0.839 5.188 4.350 -0.002 0.000 0.262 201 E C -0.388 176.336 176.600 0.206 0.000 0.933 201 E CA -1.302 55.174 56.400 0.127 0.000 0.809 201 E CB 2.533 32.266 29.700 0.054 0.000 1.242 201 E HN 1.149 nan 8.360 nan 0.000 0.418 202 G N 0.360 109.234 108.800 0.122 0.000 2.320 202 G HA2 0.247 4.206 3.960 -0.002 0.000 0.296 202 G HA3 0.247 4.206 3.960 -0.002 0.000 0.296 202 G C -1.625 173.309 174.900 0.056 0.000 1.306 202 G CA -0.902 44.257 45.100 0.099 0.000 0.836 202 G HN 0.264 nan 8.290 nan 0.000 0.517 203 I N 1.536 122.129 120.570 0.038 0.000 2.342 203 I HA 0.506 4.675 4.170 -0.002 0.000 0.291 203 I C 1.083 177.207 176.117 0.013 0.000 1.010 203 I CA -0.716 60.597 61.300 0.022 0.000 1.308 203 I CB 0.872 38.880 38.000 0.014 0.000 1.400 203 I HN 0.728 nan 8.210 nan 0.000 0.488 204 A N 6.861 129.685 122.820 0.007 0.000 2.410 204 A HA 0.228 4.547 4.320 -0.002 0.000 0.292 204 A C 1.108 178.685 177.584 -0.012 0.000 1.232 204 A CA -0.266 51.761 52.037 -0.017 0.000 0.893 204 A CB -0.044 18.951 19.000 -0.007 0.000 1.131 204 A HN 0.728 nan 8.150 nan 0.000 0.530 205 E N 1.133 121.319 120.200 -0.024 0.000 2.102 205 E HA 0.062 4.411 4.350 -0.002 0.000 0.190 205 E C 0.065 176.654 176.600 -0.018 0.000 0.971 205 E CA 1.042 57.432 56.400 -0.016 0.000 0.821 205 E CB 0.219 29.909 29.700 -0.016 0.000 0.777 205 E HN 0.878 nan 8.360 nan 0.000 0.460 206 D N -1.469 118.909 120.400 -0.037 0.000 2.871 206 D HA 0.159 4.798 4.640 -0.002 0.000 0.330 206 D C -1.545 174.725 176.300 -0.051 0.000 1.364 206 D CA -0.558 53.424 54.000 -0.030 0.000 0.759 206 D CB 0.400 41.193 40.800 -0.012 0.000 1.325 206 D HN -0.033 nan 8.370 nan 0.000 0.452 207 I N -0.794 119.764 120.570 -0.020 0.000 2.603 207 I HA 0.710 4.879 4.170 -0.002 0.000 0.300 207 I C -0.353 175.798 176.117 0.056 0.000 1.017 207 I CA -0.850 60.457 61.300 0.012 0.000 1.098 207 I CB 1.741 39.774 38.000 0.056 0.000 1.279 207 I HN 0.340 nan 8.210 nan 0.000 0.437 208 D N 3.099 123.562 120.400 0.107 0.000 2.511 208 D HA 0.063 4.702 4.640 -0.002 0.000 0.276 208 D C 0.725 177.145 176.300 0.199 0.000 1.220 208 D CA -0.277 53.805 54.000 0.136 0.000 1.077 208 D CB 0.273 41.155 40.800 0.136 0.000 1.126 208 D HN 0.723 nan 8.370 nan 0.000 0.583 209 D N -0.949 119.591 120.400 0.233 0.000 2.351 209 D HA -0.183 4.456 4.640 -0.002 0.000 0.216 209 D C 1.019 177.452 176.300 0.221 0.000 0.968 209 D CA 0.670 54.798 54.000 0.213 0.000 0.899 209 D CB -0.391 40.532 40.800 0.205 0.000 0.907 209 D HN 0.273 nan 8.370 nan 0.000 0.514 210 F N -0.031 120.005 119.950 0.144 0.000 2.695 210 F HA 0.368 4.894 4.527 -0.002 0.000 0.303 210 F C 2.030 177.998 175.800 0.279 0.000 1.091 210 F CA 0.186 58.294 58.000 0.180 0.000 1.300 210 F CB 0.720 39.808 39.000 0.146 0.000 1.071 210 F HN 0.170 nan 8.300 nan 0.000 0.578 211 G N 0.929 110.010 108.800 0.469 0.000 2.143 211 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.249 211 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.249 211 G C 0.464 175.772 174.900 0.680 0.000 0.981 211 G CA -0.448 45.036 45.100 0.640 0.000 0.665 211 G HN 0.308 nan 8.290 nan 0.000 0.528 212 R N -0.541 120.226 120.500 0.445 0.000 2.490 212 R HA 0.493 4.832 4.340 -0.002 0.000 0.280 212 R C 0.189 176.491 176.300 0.002 0.000 1.077 212 R CA -0.737 55.544 56.100 0.302 0.000 1.065 212 R CB 1.025 31.438 30.300 0.188 0.000 1.003 212 R HN 0.194 nan 8.270 nan 0.000 0.470 213 L N 4.134 125.078 121.223 -0.465 0.000 2.319 213 L HA 0.197 4.536 4.340 -0.002 0.000 0.280 213 L C -0.553 176.117 176.870 -0.333 0.000 1.099 213 L CA 0.089 54.493 54.840 -0.726 0.000 0.828 213 L CB 0.622 41.765 42.059 -1.528 0.000 1.150 213 L HN 0.423 nan 8.230 nan 0.000 0.442 214 I N 6.831 127.283 120.570 -0.197 0.000 2.304 214 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 214 I C -0.103 175.967 176.117 -0.077 0.000 1.018 214 I CA -0.381 60.859 61.300 -0.100 0.000 1.260 214 I CB 0.810 38.776 38.000 -0.057 0.000 1.390 214 I HN 0.376 nan 8.210 nan 0.000 0.475 215 I N 6.407 126.955 120.570 -0.036 0.000 2.433 215 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 215 I C 0.356 176.474 176.117 0.002 0.000 1.001 215 I CA -0.727 60.584 61.300 0.019 0.000 1.119 215 I CB 1.773 39.874 38.000 0.168 0.000 1.289 215 I HN 0.520 nan 8.210 nan 0.000 0.438 216 R N 5.857 126.361 120.500 0.006 0.000 2.215 216 R HA 0.539 4.878 4.340 -0.002 0.000 0.336 216 R C -1.210 175.093 176.300 0.005 0.000 0.996 216 R CA -0.679 55.415 56.100 -0.010 0.000 0.847 216 R CB 0.814 31.108 30.300 -0.009 0.000 1.127 216 R HN 0.376 nan 8.270 nan 0.000 0.465 217 L N 3.223 124.434 121.223 -0.020 0.000 2.453 217 L HA 0.099 4.438 4.340 -0.002 0.000 0.261 217 L C 1.304 178.170 176.870 -0.007 0.000 1.179 217 L CA 0.268 55.105 54.840 -0.005 0.000 0.813 217 L CB 0.872 42.897 42.059 -0.058 0.000 1.110 217 L HN 0.643 nan 8.230 nan 0.000 0.466 218 D N -0.283 120.120 120.400 0.006 0.000 2.265 218 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 218 D C 1.922 178.217 176.300 -0.009 0.000 0.977 218 D CA 1.565 55.566 54.000 0.001 0.000 0.871 218 D CB 0.055 40.859 40.800 0.007 0.000 0.925 218 D HN 0.705 nan 8.370 nan 0.000 0.485 219 S N -0.748 114.941 115.700 -0.017 0.000 2.453 219 S HA 0.103 4.572 4.470 -0.002 0.000 0.231 219 S C 1.834 176.418 174.600 -0.026 0.000 1.005 219 S CA 1.170 59.356 58.200 -0.023 0.000 0.949 219 S CB 0.242 63.422 63.200 -0.033 0.000 0.774 219 S HN 0.351 nan 8.310 nan 0.000 0.510 220 G N 0.574 109.356 108.800 -0.029 0.000 2.201 220 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.212 220 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.212 220 G C -0.166 174.708 174.900 -0.043 0.000 0.994 220 G CA 0.082 45.164 45.100 -0.030 0.000 0.644 220 G HN 0.688 nan 8.290 nan 0.000 0.508 221 E N 0.528 120.692 120.200 -0.060 0.000 2.413 221 E HA 0.392 4.741 4.350 -0.002 0.000 0.263 221 E C -0.233 176.311 176.600 -0.094 0.000 1.015 221 E CA -0.096 56.254 56.400 -0.084 0.000 0.916 221 E CB 0.780 30.410 29.700 -0.116 0.000 0.947 221 E HN 0.144 nan 8.360 nan 0.000 0.440 222 V N 5.379 125.237 119.914 -0.093 0.000 2.384 222 V HA 0.297 4.416 4.120 -0.002 0.000 0.287 222 V C -0.187 175.836 176.094 -0.119 0.000 1.020 222 V CA -0.546 61.701 62.300 -0.088 0.000 0.850 222 V CB 1.495 33.283 31.823 -0.059 0.000 0.987 222 V HN 0.612 nan 8.190 nan 0.000 0.436 223 K N 3.929 124.244 120.400 -0.142 0.000 2.203 223 K HA 0.644 4.963 4.320 -0.002 0.000 0.251 223 K C -0.879 175.677 176.600 -0.073 0.000 0.944 223 K CA -0.911 55.278 56.287 -0.164 0.000 0.829 223 K CB 2.439 34.715 32.500 -0.373 0.000 1.125 223 K HN 0.516 nan 8.250 nan 0.000 0.430 224 K N 1.855 122.225 120.400 -0.050 0.000 2.307 224 K HA 0.328 4.647 4.320 -0.002 0.000 0.263 224 K C -0.863 175.741 176.600 0.007 0.000 0.973 224 K CA -0.748 55.521 56.287 -0.030 0.000 0.846 224 K CB 1.837 34.322 32.500 -0.026 0.000 1.100 224 K HN 0.192 nan 8.250 nan 0.000 0.438 225 V N 5.131 125.023 119.914 -0.037 0.000 2.407 225 V HA 0.208 4.327 4.120 -0.002 0.000 0.278 225 V C 1.214 177.407 176.094 0.165 0.000 1.037 225 V CA -0.377 61.925 62.300 0.003 0.000 0.900 225 V CB 1.010 32.723 31.823 -0.183 0.000 0.983 225 V HN 0.777 nan 8.190 nan 0.000 0.459 226 I N 4.051 124.802 120.570 0.302 0.000 2.585 226 I HA 0.114 4.283 4.170 -0.002 0.000 0.254 226 I C 0.450 176.981 176.117 0.689 0.000 1.129 226 I CA 0.862 62.442 61.300 0.467 0.000 1.455 226 I CB 0.195 38.441 38.000 0.409 0.000 1.111 226 I HN 0.809 nan 8.210 nan 0.000 0.433 227 Y N -0.492 120.060 120.300 0.420 0.000 2.677 227 Y HA 0.740 5.289 4.550 -0.002 0.000 0.334 227 Y C -0.567 175.513 175.900 0.299 0.000 1.196 227 Y CA -0.998 57.294 58.100 0.321 0.000 1.059 227 Y CB 0.533 39.063 38.460 0.116 0.000 1.315 227 Y HN -0.003 nan 8.280 nan 0.000 0.455 228 G N 0.891 109.811 108.800 0.199 0.000 2.369 228 G HA2 0.291 4.250 3.960 -0.002 0.000 0.295 228 G HA3 0.291 4.250 3.960 -0.002 0.000 0.295 228 G C -2.379 172.608 174.900 0.146 0.000 1.298 228 G CA -0.840 44.299 45.100 0.064 0.000 0.940 228 G HN 0.731 nan 8.290 nan 0.000 0.536 229 D N -0.316 120.132 120.400 0.081 0.000 2.175 229 D HA 0.544 5.183 4.640 -0.002 0.000 0.248 229 D C -0.175 176.179 176.300 0.091 0.000 1.047 229 D CA -0.130 53.922 54.000 0.087 0.000 0.883 229 D CB 2.144 42.973 40.800 0.048 0.000 1.180 229 D HN 0.335 nan 8.370 nan 0.000 0.438 230 V N 1.379 121.371 119.914 0.131 0.000 2.409 230 V HA 0.309 4.428 4.120 -0.002 0.000 0.291 230 V C 0.051 176.195 176.094 0.083 0.000 1.020 230 V CA -0.576 61.795 62.300 0.117 0.000 0.848 230 V CB 1.764 33.726 31.823 0.232 0.000 0.990 230 V HN 0.480 nan 8.190 nan 0.000 0.430 231 S N 5.495 121.216 115.700 0.035 0.000 2.437 231 S HA 0.757 5.226 4.470 -0.002 0.000 0.305 231 S C -0.480 174.135 174.600 0.025 0.000 1.109 231 S CA -0.448 57.771 58.200 0.030 0.000 1.099 231 S CB 0.597 63.799 63.200 0.003 0.000 1.004 231 S HN 0.548 nan 8.310 nan 0.000 0.475 232 L N 0.000 121.246 121.223 0.039 0.000 2.949 232 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 232 L CA 0.000 54.851 54.840 0.018 0.000 0.813 232 L CB 0.000 42.101 42.059 0.070 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502