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 2e10_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGXXXXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKX XXXXXXKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGX XXKIVLGIGL 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 L N 1.577 122.801 121.223 0.002 0.000 2.313 2 L HA 0.423 4.771 4.340 0.013 0.000 0.214 2 L C 1.452 178.345 176.870 0.039 0.000 1.119 2 L CA 1.019 55.871 54.840 0.019 0.000 0.809 2 L CB -0.456 41.627 42.059 0.041 0.000 0.933 2 L HN 0.865 nan 8.230 nan 0.000 0.449 3 G N 1.361 110.181 108.800 0.034 0.000 2.305 3 G HA2 -0.284 3.684 3.960 0.013 0.000 0.287 3 G HA3 -0.284 3.684 3.960 0.013 0.000 0.287 3 G C 0.199 175.126 174.900 0.044 0.000 1.036 3 G CA -0.086 45.035 45.100 0.034 0.000 0.887 3 G HN 0.239 nan 8.290 nan 0.000 0.505 4 L N -0.665 120.594 121.223 0.060 0.000 2.456 4 L HA 0.286 4.634 4.340 0.013 0.000 0.272 4 L C 1.207 178.103 176.870 0.044 0.000 1.189 4 L CA -0.110 54.768 54.840 0.063 0.000 0.846 4 L CB 0.630 42.740 42.059 0.086 0.000 1.111 4 L HN -0.040 nan 8.230 nan 0.000 0.475 5 K N 1.105 121.526 120.400 0.035 0.000 2.455 5 K HA 0.149 4.477 4.320 0.013 0.000 0.206 5 K C 0.398 177.015 176.600 0.029 0.000 1.027 5 K CA -0.064 56.241 56.287 0.029 0.000 1.113 5 K CB 0.327 32.841 32.500 0.023 0.000 0.850 5 K HN 0.738 nan 8.250 nan 0.000 0.503 6 T N -1.912 112.660 114.554 0.030 0.000 2.860 6 T HA 0.161 4.519 4.350 0.013 0.000 0.299 6 T C 1.410 176.135 174.700 0.043 0.000 1.045 6 T CA -0.222 61.897 62.100 0.032 0.000 1.071 6 T CB 1.343 70.226 68.868 0.025 0.000 0.985 6 T HN -0.108 nan 8.240 nan 0.000 0.537 7 S N 0.429 116.160 115.700 0.052 0.000 2.371 7 S HA 0.156 4.634 4.470 0.013 0.000 0.221 7 S C 1.607 176.252 174.600 0.075 0.000 1.036 7 S CA 0.447 58.683 58.200 0.059 0.000 0.965 7 S CB -0.328 62.909 63.200 0.061 0.000 0.845 7 S HN 0.711 nan 8.310 nan 0.000 0.475 8 I N -0.253 120.376 120.570 0.099 0.000 3.650 8 I HA 0.264 4.442 4.170 0.013 0.000 0.261 8 I C -0.261 175.901 176.117 0.075 0.000 1.154 8 I CA 0.017 61.386 61.300 0.114 0.000 1.418 8 I CB 0.228 38.353 38.000 0.207 0.000 1.539 8 I HN 0.026 nan 8.210 nan 0.000 0.449 9 I N 2.753 123.358 120.570 0.059 0.000 2.505 9 I HA 0.137 4.315 4.170 0.013 0.000 0.287 9 I C 1.008 177.131 176.117 0.009 0.000 1.104 9 I CA 0.780 62.079 61.300 -0.002 0.000 1.387 9 I CB 0.167 38.139 38.000 -0.047 0.000 1.404 9 I HN 0.580 nan 8.210 nan 0.000 0.528 10 G N 5.160 113.980 108.800 0.033 0.000 2.163 10 G HA2 -0.224 3.744 3.960 0.013 0.000 0.213 10 G HA3 -0.224 3.744 3.960 0.013 0.000 0.213 10 G C 1.104 176.051 174.900 0.078 0.000 0.991 10 G CA -0.251 44.889 45.100 0.066 0.000 0.653 10 G HN 0.628 nan 8.290 nan 0.000 0.518 11 R N -0.343 120.197 120.500 0.067 0.000 2.105 11 R HA 0.002 4.350 4.340 0.013 0.000 0.239 11 R C 1.207 177.550 176.300 0.071 0.000 1.135 11 R CA 1.309 57.448 56.100 0.065 0.000 0.967 11 R CB -0.016 30.322 30.300 0.062 0.000 0.861 11 R HN 0.403 nan 8.270 nan 0.000 0.442 12 R N -0.351 120.198 120.500 0.082 0.000 2.744 12 R HA 0.475 4.823 4.340 0.013 0.000 0.279 12 R C -1.453 174.917 176.300 0.117 0.000 0.977 12 R CA -0.696 55.457 56.100 0.089 0.000 0.906 12 R CB 2.921 33.272 30.300 0.086 0.000 1.197 12 R HN -0.164 nan 8.270 nan 0.000 0.463 13 V N 3.767 123.752 119.914 0.117 0.000 2.623 13 V HA 0.458 4.586 4.120 0.013 0.000 0.304 13 V C -0.520 175.636 176.094 0.104 0.000 1.054 13 V CA -0.658 61.730 62.300 0.148 0.000 0.882 13 V CB 2.125 34.054 31.823 0.177 0.000 1.002 13 V HN 0.606 nan 8.190 nan 0.000 0.424 14 I N 5.243 125.885 120.570 0.122 0.000 2.354 14 I HA 0.396 4.574 4.170 0.013 0.000 0.286 14 I C -0.931 175.215 176.117 0.047 0.000 1.007 14 I CA -0.661 60.656 61.300 0.029 0.000 1.167 14 I CB 1.179 39.208 38.000 0.047 0.000 1.320 14 I HN 0.689 nan 8.210 nan 0.000 0.458 15 Y N 7.831 128.021 120.300 -0.183 0.000 2.361 15 Y HA 0.634 5.191 4.550 0.012 0.000 0.332 15 Y C -1.577 174.156 175.900 -0.279 0.000 1.101 15 Y CA -0.711 57.318 58.100 -0.119 0.000 1.137 15 Y CB 0.992 39.368 38.460 -0.141 0.000 1.207 15 Y HN 0.304 nan 8.280 nan 0.000 0.463 16 F N 4.074 123.388 119.950 -1.061 0.000 2.540 16 F HA 0.352 4.887 4.527 0.013 0.000 0.317 16 F C 0.953 176.127 175.800 -1.042 0.000 1.104 16 F CA -0.768 56.693 58.000 -0.897 0.000 0.913 16 F CB 2.312 41.013 39.000 -0.498 0.000 1.170 16 F HN 0.587 nan 8.300 nan 0.000 0.450 17 Q N 1.024 120.513 119.800 -0.518 0.000 2.124 17 Q HA -0.102 4.246 4.340 0.013 0.000 0.202 17 Q C -0.112 175.835 176.000 -0.089 0.000 0.977 17 Q CA 1.437 57.117 55.803 -0.205 0.000 0.850 17 Q CB 0.274 28.985 28.738 -0.046 0.000 0.901 17 Q HN 0.786 nan 8.270 nan 0.000 0.429 18 E N -0.965 119.196 120.200 -0.065 0.000 2.392 18 E HA 0.630 4.988 4.350 0.013 0.000 0.279 18 E C -1.435 175.101 176.600 -0.106 0.000 0.964 18 E CA -0.618 55.742 56.400 -0.066 0.000 0.777 18 E CB 1.735 31.405 29.700 -0.050 0.000 1.249 18 E HN 0.059 nan 8.360 nan 0.000 0.449 19 I N 1.239 121.690 120.570 -0.198 0.000 3.004 19 I HA 0.246 4.424 4.170 0.013 0.000 0.305 19 I C 0.834 176.810 176.117 -0.235 0.000 1.312 19 I CA -0.460 60.647 61.300 -0.323 0.000 0.992 19 I CB 2.504 40.090 38.000 -0.691 0.000 1.282 19 I HN 0.938 nan 8.210 nan 0.000 0.449 20 T N 0.740 115.175 114.554 -0.199 0.000 2.701 20 T HA 0.010 4.368 4.350 0.013 0.000 0.263 20 T C 0.660 175.260 174.700 -0.167 0.000 1.040 20 T CA 1.007 63.017 62.100 -0.148 0.000 1.147 20 T CB -0.175 68.632 68.868 -0.102 0.000 0.865 20 T HN 0.528 nan 8.240 nan 0.000 0.426 21 S N 0.141 115.739 115.700 -0.170 0.000 2.592 21 S HA 0.421 4.899 4.470 0.013 0.000 0.275 21 S C 0.824 175.343 174.600 -0.134 0.000 1.169 21 S CA 0.016 58.128 58.200 -0.146 0.000 0.958 21 S CB 1.455 64.592 63.200 -0.105 0.000 1.095 21 S HN 0.502 nan 8.310 nan 0.000 0.471 22 T N 2.893 117.375 114.554 -0.120 0.000 2.821 22 T HA -0.071 4.287 4.350 0.013 0.000 0.267 22 T C 1.443 176.147 174.700 0.006 0.000 1.046 22 T CA 1.555 63.608 62.100 -0.078 0.000 1.139 22 T CB -0.619 68.239 68.868 -0.016 0.000 0.871 22 T HN 0.529 nan 8.240 nan 0.000 0.454 23 N N 1.305 119.997 118.700 -0.013 0.000 2.120 23 N HA -0.050 4.698 4.740 0.013 0.000 0.188 23 N C 2.050 177.549 175.510 -0.020 0.000 1.024 23 N CA 1.174 54.215 53.050 -0.014 0.000 0.852 23 N CB -0.258 38.207 38.487 -0.037 0.000 1.003 23 N HN 0.422 nan 8.380 nan 0.000 0.424 24 E N -0.209 119.973 120.200 -0.030 0.000 2.110 24 E HA -0.138 4.220 4.350 0.013 0.000 0.193 24 E C 1.770 178.352 176.600 -0.031 0.000 0.988 24 E CA 0.496 56.870 56.400 -0.043 0.000 0.804 24 E CB -0.472 29.198 29.700 -0.051 0.000 0.745 24 E HN 0.402 nan 8.360 nan 0.000 0.458 25 F N 1.507 121.376 119.950 -0.135 0.000 2.134 25 F HA -0.143 4.392 4.527 0.014 0.000 0.299 25 F C 2.252 178.008 175.800 -0.074 0.000 1.097 25 F CA 1.494 59.420 58.000 -0.123 0.000 1.264 25 F CB -0.175 38.703 39.000 -0.204 0.000 1.001 25 F HN -0.008 nan 8.300 nan 0.000 0.479 26 A N 0.104 122.989 122.820 0.108 0.000 1.933 26 A HA -0.186 4.142 4.320 0.013 0.000 0.218 26 A C 2.196 179.732 177.584 -0.080 0.000 1.175 26 A CA 1.815 53.878 52.037 0.043 0.000 0.628 26 A CB -0.605 18.442 19.000 0.078 0.000 0.814 26 A HN 0.454 nan 8.150 nan 0.000 0.444 27 K N -0.995 119.349 120.400 -0.093 0.000 2.057 27 K HA -0.057 4.271 4.320 0.013 0.000 0.206 27 K C 2.040 178.530 176.600 -0.183 0.000 1.050 27 K CA 1.738 57.957 56.287 -0.114 0.000 0.935 27 K CB -0.273 32.171 32.500 -0.094 0.000 0.715 27 K HN 0.444 nan 8.250 nan 0.000 0.439 28 T N 0.762 115.172 114.554 -0.240 0.000 2.896 28 T HA 0.005 4.363 4.350 0.013 0.000 0.263 28 T C 0.926 175.352 174.700 -0.457 0.000 1.050 28 T CA 0.519 62.431 62.100 -0.314 0.000 1.140 28 T CB 0.083 68.781 68.868 -0.284 0.000 0.877 28 T HN 0.062 nan 8.240 nan 0.000 0.457 29 S N 0.649 116.028 115.700 -0.535 0.000 2.603 29 S HA 0.337 4.815 4.470 0.013 0.000 0.268 29 S C -0.778 173.600 174.600 -0.371 0.000 1.317 29 S CA -0.602 57.273 58.200 -0.541 0.000 1.012 29 S CB 0.192 62.940 63.200 -0.752 0.000 0.926 29 S HN 0.262 nan 8.310 nan 0.000 0.539 30 Y N 1.864 122.096 120.300 -0.113 0.000 2.539 30 Y HA 0.435 4.993 4.550 0.014 0.000 0.352 30 Y C 0.073 175.962 175.900 -0.019 0.000 1.004 30 Y CA -0.277 57.793 58.100 -0.051 0.000 1.278 30 Y CB -0.376 38.065 38.460 -0.032 0.000 1.136 30 Y HN 0.312 nan 8.280 nan 0.000 0.528 31 L N 2.743 124.041 121.223 0.125 0.000 2.388 31 L HA 0.489 4.837 4.340 0.013 0.000 0.264 31 L C -0.186 176.741 176.870 0.095 0.000 0.998 31 L CA -1.121 53.783 54.840 0.107 0.000 0.817 31 L CB 2.433 44.549 42.059 0.095 0.000 1.338 31 L HN 0.417 nan 8.230 nan 0.000 0.414 32 E N 1.003 121.256 120.200 0.089 0.000 2.373 32 E HA 0.107 4.465 4.350 0.013 0.000 0.263 32 E C -0.531 176.109 176.600 0.067 0.000 1.073 32 E CA -0.457 55.988 56.400 0.074 0.000 0.894 32 E CB 1.214 30.955 29.700 0.069 0.000 1.008 32 E HN 0.461 nan 8.360 nan 0.000 0.420 33 E N 0.236 120.474 120.200 0.064 0.000 2.452 33 E HA 0.011 4.369 4.350 0.013 0.000 0.261 33 E C 0.575 177.204 176.600 0.050 0.000 0.987 33 E CA 0.877 57.311 56.400 0.056 0.000 0.926 33 E CB 0.179 29.930 29.700 0.085 0.000 0.934 33 E HN 0.711 nan 8.360 nan 0.000 0.452 34 G N 3.211 112.018 108.800 0.011 0.000 2.213 34 G HA2 -0.248 3.720 3.960 0.013 0.000 0.236 34 G HA3 -0.248 3.720 3.960 0.013 0.000 0.236 34 G C 0.336 175.255 174.900 0.031 0.000 0.991 34 G CA 0.209 45.313 45.100 0.008 0.000 0.629 34 G HN 0.629 nan 8.290 nan 0.000 0.517 35 T N 1.421 116.007 114.554 0.054 0.000 2.888 35 T HA 0.457 4.815 4.350 0.013 0.000 0.301 35 T C 0.414 175.173 174.700 0.097 0.000 1.001 35 T CA 0.249 62.403 62.100 0.090 0.000 1.147 35 T CB 2.042 70.978 68.868 0.113 0.000 0.931 35 T HN 0.483 nan 8.240 nan 0.000 0.541 36 V N 5.438 125.431 119.914 0.133 0.000 2.435 36 V HA 0.389 4.517 4.120 0.013 0.000 0.290 36 V C -0.068 176.150 176.094 0.206 0.000 1.030 36 V CA -0.919 61.478 62.300 0.161 0.000 0.881 36 V CB 1.431 33.381 31.823 0.212 0.000 0.983 36 V HN 0.689 nan 8.190 nan 0.000 0.445 37 I N 5.513 126.203 120.570 0.200 0.000 2.339 37 I HA 0.526 4.704 4.170 0.013 0.000 0.290 37 I C -0.176 176.058 176.117 0.194 0.000 0.994 37 I CA -0.329 61.100 61.300 0.215 0.000 1.191 37 I CB 1.418 39.535 38.000 0.195 0.000 1.343 37 I HN 0.375 nan 8.210 nan 0.000 0.458 38 V N 5.993 126.043 119.914 0.226 0.000 2.841 38 V HA 0.932 5.060 4.120 0.013 0.000 0.310 38 V C -0.905 175.305 176.094 0.193 0.000 1.090 38 V CA -0.295 62.133 62.300 0.213 0.000 0.930 38 V CB 2.077 34.031 31.823 0.219 0.000 1.014 38 V HN 0.908 nan 8.190 nan 0.000 0.425 39 A N 3.661 126.583 122.820 0.169 0.000 2.475 39 A HA 0.649 4.977 4.320 0.013 0.000 0.301 39 A C 0.177 177.896 177.584 0.226 0.000 1.059 39 A CA -0.409 51.686 52.037 0.097 0.000 0.710 39 A CB 1.609 20.592 19.000 -0.029 0.000 1.288 39 A HN 0.785 nan 8.150 nan 0.000 0.408 40 D N 0.522 121.023 120.400 0.168 0.000 2.178 40 D HA -0.029 4.619 4.640 0.013 0.000 0.201 40 D C 0.463 176.956 176.300 0.322 0.000 0.980 40 D CA 1.905 56.050 54.000 0.242 0.000 0.842 40 D CB 0.165 41.076 40.800 0.184 0.000 0.948 40 D HN 0.694 nan 8.370 nan 0.000 0.472 41 K N -0.694 119.806 120.400 0.167 0.000 2.568 41 K HA 0.423 4.751 4.320 0.013 0.000 0.273 41 K C -1.274 175.224 176.600 -0.170 0.000 0.951 41 K CA -0.862 55.427 56.287 0.003 0.000 0.854 41 K CB 1.729 34.224 32.500 -0.007 0.000 1.424 41 K HN -0.280 nan 8.250 nan 0.000 0.427 42 Q N 1.177 120.750 119.800 -0.379 0.000 2.333 42 Q HA 0.211 4.559 4.340 0.013 0.000 0.267 42 Q C 0.157 175.991 176.000 -0.276 0.000 1.012 42 Q CA -0.632 54.972 55.803 -0.331 0.000 0.824 42 Q CB 2.175 30.666 28.738 -0.413 0.000 1.290 42 Q HN 0.904 nan 8.270 nan 0.000 0.449 43 T N -0.888 113.548 114.554 -0.196 0.000 3.054 43 T HA 0.169 4.527 4.350 0.013 0.000 0.259 43 T C 0.956 175.568 174.700 -0.146 0.000 1.092 43 T CA 0.496 62.504 62.100 -0.153 0.000 1.121 43 T CB 0.247 69.049 68.868 -0.111 0.000 0.912 43 T HN 0.507 nan 8.240 nan 0.000 0.489 44 M N 1.953 121.461 119.600 -0.155 0.000 3.287 44 M HA 0.389 4.877 4.480 0.013 0.000 0.336 44 M C 0.619 176.835 176.300 -0.140 0.000 1.573 44 M CA -0.664 54.558 55.300 -0.130 0.000 0.609 44 M CB 1.278 33.818 32.600 -0.100 0.000 1.421 44 M HN 0.360 nan 8.290 nan 0.000 0.476 55 S N 5.285 120.668 115.700 -0.528 0.000 2.415 55 S HA 0.367 4.845 4.470 0.013 0.000 0.313 55 S C -2.300 171.937 174.600 -0.604 0.000 1.067 55 S CA -1.017 56.583 58.200 -1.001 0.000 1.099 55 S CB 0.856 62.878 63.200 -1.963 0.000 0.991 55 S HN 0.329 nan 8.310 nan 0.000 0.491 56 P HA 0.092 nan 4.420 nan 0.000 0.270 56 P C -0.371 177.129 177.300 0.333 0.000 1.223 56 P CA -0.361 62.795 63.100 0.094 0.000 0.785 56 P CB 0.633 32.391 31.700 0.096 0.000 0.923 57 E N -0.126 120.199 120.200 0.210 0.000 2.452 57 E HA 0.268 4.626 4.350 0.013 0.000 0.261 57 E C 1.187 177.896 176.600 0.181 0.000 0.987 57 E CA 1.137 57.664 56.400 0.211 0.000 0.926 57 E CB -0.303 29.468 29.700 0.117 0.000 0.934 57 E HN 0.808 nan 8.360 nan 0.000 0.452 58 G N 1.959 110.837 108.800 0.130 0.000 2.278 58 G HA2 -0.179 3.789 3.960 0.013 0.000 0.210 58 G HA3 -0.179 3.789 3.960 0.013 0.000 0.210 58 G C 0.463 175.317 174.900 -0.076 0.000 1.000 58 G CA -0.373 44.748 45.100 0.035 0.000 0.635 58 G HN 0.813 nan 8.290 nan 0.000 0.495 59 G N -0.565 108.161 108.800 -0.122 0.000 2.511 59 G HA2 0.683 4.651 3.960 0.013 0.000 0.316 59 G HA3 0.683 4.651 3.960 0.013 0.000 0.316 59 G C -0.783 173.447 174.900 -1.117 0.000 1.210 59 G CA -0.540 44.117 45.100 -0.738 0.000 0.969 59 G HN 0.911 nan 8.290 nan 0.000 0.492 60 L N 0.408 120.910 121.223 -1.202 0.000 2.277 60 L HA 0.602 4.950 4.340 0.013 0.000 0.284 60 L C -1.449 174.985 176.870 -0.727 0.000 1.028 60 L CA -1.119 53.297 54.840 -0.705 0.000 0.835 60 L CB 0.368 42.226 42.059 -0.335 0.000 1.215 60 L HN 0.507 nan 8.230 nan 0.000 0.425 61 W N 7.652 128.977 121.300 0.043 0.000 2.336 61 W HA 0.617 5.285 4.660 0.013 0.000 0.315 61 W C -0.907 175.637 176.519 0.041 0.000 1.016 61 W CA -0.923 56.433 57.345 0.019 0.000 1.318 61 W CB 1.044 30.498 29.460 -0.011 0.000 1.247 61 W HN 0.392 nan 8.180 nan 0.000 0.414 62 L N 0.535 121.888 121.223 0.217 0.000 2.479 62 L HA 0.951 5.299 4.340 0.013 0.000 0.255 62 L C -0.426 176.509 176.870 0.109 0.000 1.026 62 L CA -1.083 53.858 54.840 0.168 0.000 0.842 62 L CB 1.985 44.161 42.059 0.195 0.000 1.444 62 L HN 0.043 nan 8.230 nan 0.000 0.409 63 S N 0.733 116.490 115.700 0.095 0.000 2.549 63 S HA 0.863 5.341 4.470 0.013 0.000 0.280 63 S C -0.886 173.743 174.600 0.049 0.000 1.109 63 S CA -0.414 57.818 58.200 0.053 0.000 0.905 63 S CB 1.588 64.818 63.200 0.050 0.000 1.081 63 S HN 0.593 nan 8.310 nan 0.000 0.477 64 I N 1.737 122.306 120.570 -0.002 0.000 2.498 64 I HA 0.402 4.580 4.170 0.013 0.000 0.290 64 I C -0.804 175.282 176.117 -0.053 0.000 1.032 64 I CA -1.001 60.282 61.300 -0.029 0.000 1.073 64 I CB 1.950 39.895 38.000 -0.091 0.000 1.251 64 I HN 0.259 nan 8.210 nan 0.000 0.426 65 V N 7.171 127.068 119.914 -0.029 0.000 2.432 65 V HA 0.377 4.505 4.120 0.013 0.000 0.271 65 V C 0.107 176.155 176.094 -0.077 0.000 1.046 65 V CA -0.116 62.166 62.300 -0.029 0.000 0.945 65 V CB 0.886 32.719 31.823 0.017 0.000 0.992 65 V HN 0.450 nan 8.190 nan 0.000 0.471 66 L N 3.737 124.910 121.223 -0.084 0.000 2.354 66 L HA 0.645 4.993 4.340 0.013 0.000 0.264 66 L C 0.096 176.988 176.870 0.038 0.000 1.008 66 L CA -0.362 54.418 54.840 -0.099 0.000 0.819 66 L CB 2.300 44.221 42.059 -0.230 0.000 1.339 66 L HN 0.536 nan 8.230 nan 0.000 0.420 67 S N 1.813 117.596 115.700 0.139 0.000 2.512 67 S HA 0.307 4.785 4.470 0.013 0.000 0.161 67 S C -2.549 172.177 174.600 0.210 0.000 1.383 67 S CA -0.898 57.388 58.200 0.144 0.000 1.248 67 S CB 0.366 63.630 63.200 0.107 0.000 1.488 67 S HN 0.365 nan 8.310 nan 0.000 0.382 68 P HA 0.236 nan 4.420 nan 0.000 0.267 68 P C -0.580 176.807 177.300 0.145 0.000 1.209 68 P CA -0.071 63.197 63.100 0.281 0.000 0.763 68 P CB 0.675 32.637 31.700 0.436 0.000 0.816 78 I N 1.002 121.438 120.570 -0.223 0.000 2.286 78 I HA -0.254 3.924 4.170 0.013 0.000 0.248 78 I C 2.283 178.262 176.117 -0.230 0.000 1.115 78 I CA 1.274 62.400 61.300 -0.291 0.000 1.392 78 I CB -0.191 37.691 38.000 -0.196 0.000 1.065 78 I HN 0.042 nan 8.210 nan 0.000 0.418 79 V N 0.975 120.719 119.914 -0.284 0.000 2.407 79 V HA -0.289 3.839 4.120 0.013 0.000 0.248 79 V C 2.315 178.330 176.094 -0.133 0.000 1.055 79 V CA 1.950 64.088 62.300 -0.270 0.000 1.049 79 V CB -0.451 31.132 31.823 -0.400 0.000 0.662 79 V HN 0.226 nan 8.190 nan 0.000 0.455 80 F N -0.006 119.915 119.950 -0.049 0.000 2.234 80 F HA -0.042 4.493 4.527 0.012 0.000 0.299 80 F C 2.125 177.895 175.800 -0.049 0.000 1.087 80 F CA 1.129 59.112 58.000 -0.028 0.000 1.340 80 F CB -0.991 38.018 39.000 0.015 0.000 1.031 80 F HN 0.145 nan 8.300 nan 0.000 0.500 81 L N -0.530 120.735 121.223 0.070 0.000 2.046 81 L HA -0.156 4.192 4.340 0.013 0.000 0.208 81 L C 2.772 179.646 176.870 0.007 0.000 1.077 81 L CA 1.512 56.355 54.840 0.004 0.000 0.747 81 L CB -1.460 40.541 42.059 -0.097 0.000 0.896 81 L HN 0.248 nan 8.230 nan 0.000 0.432 82 G N -0.514 108.275 108.800 -0.019 0.000 2.404 82 G HA2 -0.218 3.750 3.960 0.013 0.000 0.215 82 G HA3 -0.218 3.750 3.960 0.013 0.000 0.215 82 G C 1.782 176.687 174.900 0.008 0.000 1.174 82 G CA 0.794 45.880 45.100 -0.023 0.000 0.780 82 G HN 0.459 nan 8.290 nan 0.000 0.537 83 A N 0.114 122.960 122.820 0.043 0.000 1.877 83 A HA 0.059 4.387 4.320 0.013 0.000 0.216 83 A C 2.605 180.221 177.584 0.053 0.000 1.186 83 A CA 1.910 53.984 52.037 0.061 0.000 0.620 83 A CB -0.707 18.366 19.000 0.121 0.000 0.822 83 A HN 0.263 nan 8.150 nan 0.000 0.443 84 V N -0.070 119.883 119.914 0.065 0.000 2.427 84 V HA -0.158 3.970 4.120 0.013 0.000 0.248 84 V C 2.805 178.917 176.094 0.029 0.000 1.051 84 V CA 1.849 64.176 62.300 0.045 0.000 1.048 84 V CB -1.414 30.439 31.823 0.049 0.000 0.666 84 V HN 0.623 nan 8.190 nan 0.000 0.456 85 G N -0.177 108.636 108.800 0.022 0.000 2.440 85 G HA2 -0.214 3.754 3.960 0.013 0.000 0.218 85 G HA3 -0.214 3.754 3.960 0.013 0.000 0.218 85 G C 1.678 176.579 174.900 0.003 0.000 1.154 85 G CA 1.271 46.376 45.100 0.008 0.000 0.767 85 G HN 0.381 nan 8.290 nan 0.000 0.552 86 V N 0.411 120.324 119.914 -0.001 0.000 2.343 86 V HA -0.167 3.961 4.120 0.013 0.000 0.247 86 V C 3.036 179.133 176.094 0.005 0.000 1.051 86 V CA 1.467 63.762 62.300 -0.009 0.000 1.036 86 V CB -0.368 31.446 31.823 -0.014 0.000 0.654 86 V HN 0.247 nan 8.190 nan 0.000 0.451 87 V N -0.038 119.885 119.914 0.014 0.000 2.332 87 V HA -0.287 3.841 4.120 0.013 0.000 0.248 87 V C 2.431 178.542 176.094 0.028 0.000 1.055 87 V CA 2.183 64.494 62.300 0.018 0.000 1.038 87 V CB -0.663 31.171 31.823 0.018 0.000 0.651 87 V HN 0.639 nan 8.190 nan 0.000 0.450 88 E N -0.381 119.836 120.200 0.028 0.000 2.077 88 E HA -0.195 4.163 4.350 0.013 0.000 0.193 88 E C 2.299 178.935 176.600 0.059 0.000 0.989 88 E CA 1.771 58.191 56.400 0.034 0.000 0.800 88 E CB -0.310 29.406 29.700 0.027 0.000 0.746 88 E HN 0.551 nan 8.360 nan 0.000 0.452 89 T N 1.601 116.195 114.554 0.068 0.000 2.746 89 T HA -0.098 4.260 4.350 0.013 0.000 0.267 89 T C 1.960 176.789 174.700 0.216 0.000 1.039 89 T CA 0.734 62.916 62.100 0.137 0.000 1.142 89 T CB -0.161 68.756 68.868 0.080 0.000 0.866 89 T HN 0.077 nan 8.240 nan 0.000 0.444 90 L N 0.453 121.741 121.223 0.109 0.000 2.042 90 L HA -0.132 4.216 4.340 0.013 0.000 0.210 90 L C 2.621 179.575 176.870 0.141 0.000 1.076 90 L CA 1.473 56.377 54.840 0.105 0.000 0.749 90 L CB -0.452 41.627 42.059 0.032 0.000 0.893 90 L HN 0.232 nan 8.230 nan 0.000 0.432 91 K N -0.048 120.407 120.400 0.092 0.000 2.147 91 K HA -0.182 4.146 4.320 0.013 0.000 0.205 91 K C 1.948 178.583 176.600 0.058 0.000 1.049 91 K CA 1.227 57.551 56.287 0.062 0.000 0.936 91 K CB -0.074 32.446 32.500 0.033 0.000 0.722 91 K HN 0.357 nan 8.250 nan 0.000 0.446 92 E N -0.234 120.010 120.200 0.073 0.000 2.153 92 E HA -0.144 4.214 4.350 0.013 0.000 0.194 92 E C 0.922 177.431 176.600 -0.151 0.000 0.988 92 E CA 0.941 57.318 56.400 -0.039 0.000 0.811 92 E CB 0.009 29.681 29.700 -0.047 0.000 0.746 92 E HN 0.249 nan 8.360 nan 0.000 0.466 93 F N 0.129 120.072 119.950 -0.012 0.000 2.660 93 F HA 0.160 4.693 4.527 0.010 0.000 0.302 93 F C 0.599 176.392 175.800 -0.010 0.000 1.103 93 F CA -0.037 57.957 58.000 -0.011 0.000 1.340 93 F CB 0.460 39.452 39.000 -0.014 0.000 1.048 93 F HN -0.276 nan 8.300 nan 0.000 0.551 94 S N 0.866 116.630 115.700 0.106 0.000 3.698 94 S HA -0.203 4.275 4.470 0.013 0.000 0.338 94 S C 0.004 174.643 174.600 0.066 0.000 1.089 94 S CA 0.226 58.462 58.200 0.061 0.000 0.991 94 S CB -2.018 61.204 63.200 0.037 0.000 0.909 94 S HN 0.318 nan 8.310 nan 0.000 0.485 95 I N 1.242 121.859 120.570 0.078 0.000 2.404 95 I HA 0.279 4.457 4.170 0.013 0.000 0.293 95 I C 0.131 176.265 176.117 0.029 0.000 0.992 95 I CA -0.619 60.710 61.300 0.048 0.000 1.149 95 I CB 1.452 39.478 38.000 0.044 0.000 1.315 95 I HN -0.043 nan 8.210 nan 0.000 0.446 96 D N 6.037 126.445 120.400 0.013 0.000 2.558 96 D HA 0.191 4.839 4.640 0.013 0.000 0.221 96 D C 0.300 176.591 176.300 -0.016 0.000 1.143 96 D CA 0.010 54.009 54.000 -0.001 0.000 1.010 96 D CB 0.371 41.167 40.800 -0.007 0.000 1.068 96 D HN 0.641 nan 8.370 nan 0.000 0.511 97 G N 2.949 111.744 108.800 -0.010 0.000 2.390 97 G HA2 0.455 4.423 3.960 0.013 0.000 0.270 97 G HA3 0.455 4.423 3.960 0.013 0.000 0.270 97 G C -0.090 174.794 174.900 -0.027 0.000 1.211 97 G CA -0.643 44.446 45.100 -0.019 0.000 0.842 97 G HN 0.244 nan 8.290 nan 0.000 0.519 98 R N 1.653 122.125 120.500 -0.047 0.000 2.686 98 R HA 0.353 4.701 4.340 0.013 0.000 0.286 98 R C -0.459 175.832 176.300 -0.015 0.000 0.969 98 R CA -0.963 55.107 56.100 -0.050 0.000 0.898 98 R CB 2.050 32.278 30.300 -0.120 0.000 1.183 98 R HN 0.484 nan 8.270 nan 0.000 0.456 99 I N 2.162 122.750 120.570 0.030 0.000 2.416 99 I HA 0.147 4.325 4.170 0.013 0.000 0.288 99 I C 0.823 177.039 176.117 0.164 0.000 1.051 99 I CA -0.089 61.265 61.300 0.090 0.000 1.375 99 I CB 0.634 38.698 38.000 0.106 0.000 1.407 99 I HN 0.227 nan 8.210 nan 0.000 0.516 100 K N 7.525 128.046 120.400 0.201 0.000 2.264 100 K HA 0.114 4.442 4.320 0.013 0.000 0.277 100 K C -0.659 176.110 176.600 0.282 0.000 1.067 100 K CA -0.635 55.844 56.287 0.320 0.000 0.900 100 K CB 0.628 33.327 32.500 0.331 0.000 1.124 100 K HN 0.546 nan 8.250 nan 0.000 0.469 101 W N 8.164 129.551 121.300 0.145 0.000 2.409 101 W HA -0.013 4.654 4.660 0.012 0.000 0.338 101 W C -1.887 174.706 176.519 0.125 0.000 1.273 101 W CA -0.825 56.617 57.345 0.162 0.000 1.299 101 W CB 0.913 30.456 29.460 0.139 0.000 1.192 101 W HN 0.556 nan 8.180 nan 0.000 0.565 102 P HA 0.088 nan 4.420 nan 0.000 0.300 102 P C -0.172 177.019 177.300 -0.182 0.000 1.349 102 P CA 0.363 63.102 63.100 -0.602 0.000 1.054 102 P CB 0.709 31.555 31.700 -1.423 0.000 1.548 103 N N -1.280 117.332 118.700 -0.146 0.000 2.143 103 N HA 0.114 4.862 4.740 0.013 0.000 0.222 103 N C -0.332 175.167 175.510 -0.019 0.000 1.264 103 N CA -0.110 52.886 53.050 -0.092 0.000 0.897 103 N CB -0.048 38.344 38.487 -0.157 0.000 1.092 103 N HN -0.153 nan 8.380 nan 0.000 0.516 104 D N 0.100 120.516 120.400 0.026 0.000 2.299 104 D HA 0.465 5.113 4.640 0.013 0.000 0.243 104 D C -0.698 175.641 176.300 0.064 0.000 0.982 104 D CA -0.479 53.550 54.000 0.048 0.000 0.924 104 D CB 2.937 43.777 40.800 0.068 0.000 1.238 104 D HN -0.216 nan 8.370 nan 0.000 0.484 105 V N 1.928 121.870 119.914 0.047 0.000 2.487 105 V HA 0.453 4.581 4.120 0.013 0.000 0.298 105 V C -0.137 175.969 176.094 0.021 0.000 1.028 105 V CA -0.688 61.631 62.300 0.031 0.000 0.860 105 V CB 1.452 33.285 31.823 0.016 0.000 0.991 105 V HN 0.300 nan 8.190 nan 0.000 0.427 106 L N 4.627 125.847 121.223 -0.006 0.000 2.333 106 L HA 0.800 5.148 4.340 0.013 0.000 0.269 106 L C -0.895 175.936 176.870 -0.065 0.000 1.010 106 L CA -1.085 53.737 54.840 -0.031 0.000 0.818 106 L CB 2.318 44.333 42.059 -0.073 0.000 1.306 106 L HN 0.306 nan 8.230 nan 0.000 0.430 107 V N 1.615 121.503 119.914 -0.043 0.000 2.409 107 V HA 0.313 4.441 4.120 0.013 0.000 0.290 107 V C -0.244 175.839 176.094 -0.019 0.000 1.017 107 V CA -0.668 61.609 62.300 -0.037 0.000 0.841 107 V CB 1.260 33.075 31.823 -0.013 0.000 1.003 107 V HN 0.891 nan 8.190 nan 0.000 0.426 108 N N 4.317 122.997 118.700 -0.034 0.000 2.735 108 N HA -0.258 4.490 4.740 0.013 0.000 0.248 108 N C 0.142 175.744 175.510 0.152 0.000 1.083 108 N CA 1.200 54.281 53.050 0.051 0.000 0.703 108 N CB -1.232 37.289 38.487 0.057 0.000 1.005 108 N HN 0.971 nan 8.380 nan 0.000 0.550 109 Y N -3.013 117.257 120.300 -0.050 0.000 4.798 109 Y HA -0.314 4.240 4.550 0.006 0.000 0.237 109 Y C 0.475 176.382 175.900 0.011 0.000 1.017 109 Y CA 1.401 59.470 58.100 -0.052 0.000 2.010 109 Y CB -1.358 37.046 38.460 -0.093 0.000 1.582 109 Y HN 0.234 nan 8.280 nan 0.000 0.621 110 K N 1.074 121.535 120.400 0.103 0.000 2.244 110 K HA 0.340 4.668 4.320 0.013 0.000 0.260 110 K C 0.034 176.672 176.600 0.062 0.000 0.951 110 K CA -1.077 55.263 56.287 0.088 0.000 0.826 110 K CB 1.660 34.200 32.500 0.067 0.000 1.108 110 K HN 0.007 nan 8.250 nan 0.000 0.433 111 K N 3.622 124.067 120.400 0.075 0.000 2.436 111 K HA 0.019 4.347 4.320 0.013 0.000 0.282 111 K C 0.351 176.979 176.600 0.046 0.000 1.044 111 K CA 0.247 56.572 56.287 0.064 0.000 1.028 111 K CB 0.340 32.885 32.500 0.075 0.000 0.919 111 K HN 0.642 nan 8.250 nan 0.000 0.474 112 I N 2.630 123.218 120.570 0.030 0.000 4.187 112 I HA 0.223 4.401 4.170 0.013 0.000 0.326 112 I C -0.401 175.719 176.117 0.006 0.000 1.302 112 I CA 0.038 61.345 61.300 0.011 0.000 1.196 112 I CB 0.673 38.667 38.000 -0.011 0.000 1.095 112 I HN 0.688 nan 8.210 nan 0.000 0.411 113 A N -0.373 122.459 122.820 0.021 0.000 2.604 113 A HA 0.748 5.076 4.320 0.013 0.000 0.295 113 A C -0.788 176.820 177.584 0.040 0.000 1.067 113 A CA -0.141 51.910 52.037 0.023 0.000 0.683 113 A CB 1.078 20.073 19.000 -0.008 0.000 1.281 113 A HN 0.164 nan 8.150 nan 0.000 0.407 114 G N -0.462 108.368 108.800 0.050 0.000 2.620 114 G HA2 0.636 4.604 3.960 0.013 0.000 0.301 114 G HA3 0.636 4.604 3.960 0.013 0.000 0.301 114 G C -1.534 173.376 174.900 0.018 0.000 1.347 114 G CA -0.520 44.600 45.100 0.034 0.000 0.971 114 G HN 1.173 nan 8.290 nan 0.000 0.488 115 V N 1.562 121.466 119.914 -0.017 0.000 2.540 115 V HA 0.665 4.793 4.120 0.013 0.000 0.302 115 V C -0.819 175.227 176.094 -0.080 0.000 1.035 115 V CA -0.821 61.453 62.300 -0.043 0.000 0.873 115 V CB 1.629 33.418 31.823 -0.057 0.000 0.992 115 V HN 0.692 nan 8.190 nan 0.000 0.428 116 L N 6.085 127.259 121.223 -0.081 0.000 2.406 116 L HA 0.702 5.050 4.340 0.013 0.000 0.270 116 L C -0.826 175.972 176.870 -0.120 0.000 0.982 116 L CA -0.048 54.727 54.840 -0.107 0.000 0.843 116 L CB 1.812 43.825 42.059 -0.078 0.000 1.225 116 L HN 0.440 nan 8.230 nan 0.000 0.412 117 V N 4.534 124.347 119.914 -0.167 0.000 2.435 117 V HA 0.579 4.706 4.120 0.013 0.000 0.290 117 V C -0.289 175.712 176.094 -0.154 0.000 1.030 117 V CA -0.536 61.666 62.300 -0.163 0.000 0.881 117 V CB 1.661 33.361 31.823 -0.205 0.000 0.983 117 V HN 0.757 nan 8.190 nan 0.000 0.445 118 E N 2.452 122.583 120.200 -0.114 0.000 2.256 118 E HA 0.681 5.039 4.350 0.013 0.000 0.268 118 E C -0.116 176.439 176.600 -0.075 0.000 0.877 118 E CA -0.486 55.855 56.400 -0.098 0.000 0.757 118 E CB 2.585 32.235 29.700 -0.084 0.000 1.183 118 E HN 0.829 nan 8.360 nan 0.000 0.418 124 I N 4.239 124.810 120.570 0.001 0.000 2.433 124 I HA 0.375 4.553 4.170 0.013 0.000 0.292 124 I C -0.408 175.683 176.117 -0.045 0.000 1.001 124 I CA -0.999 60.289 61.300 -0.021 0.000 1.119 124 I CB 1.692 39.688 38.000 -0.007 0.000 1.289 124 I HN 0.358 nan 8.210 nan 0.000 0.438 125 V N 6.730 126.610 119.914 -0.056 0.000 2.370 125 V HA 0.320 4.448 4.120 0.013 0.000 0.283 125 V C -0.224 175.825 176.094 -0.075 0.000 1.023 125 V CA -0.739 61.526 62.300 -0.058 0.000 0.857 125 V CB 2.040 33.836 31.823 -0.045 0.000 0.985 125 V HN 0.466 nan 8.190 nan 0.000 0.443 126 L N 5.850 127.023 121.223 -0.084 0.000 2.264 126 L HA 0.808 5.156 4.340 0.013 0.000 0.287 126 L C 0.491 177.326 176.870 -0.059 0.000 1.039 126 L CA 0.250 55.034 54.840 -0.093 0.000 0.829 126 L CB 0.683 42.667 42.059 -0.124 0.000 1.211 126 L HN 0.644 nan 8.230 nan 0.000 0.427 127 G N 6.061 114.831 108.800 -0.050 0.000 2.356 127 G HA2 0.659 4.627 3.960 0.013 0.000 0.322 127 G HA3 0.659 4.627 3.960 0.013 0.000 0.322 127 G C -0.924 173.974 174.900 -0.003 0.000 1.125 127 G CA -0.461 44.630 45.100 -0.015 0.000 0.885 127 G HN 0.601 nan 8.290 nan 0.000 0.467 128 I N 1.112 121.702 120.570 0.033 0.000 2.569 128 I HA 0.517 4.695 4.170 0.013 0.000 0.290 128 I C 0.229 176.410 176.117 0.108 0.000 1.088 128 I CA -0.869 60.455 61.300 0.039 0.000 1.047 128 I CB 2.753 40.754 38.000 0.001 0.000 1.237 128 I HN 0.598 nan 8.210 nan 0.000 0.421 129 G N 6.028 114.911 108.800 0.138 0.000 2.557 129 G HA2 0.653 4.621 3.960 0.013 0.000 0.310 129 G HA3 0.653 4.621 3.960 0.013 0.000 0.310 129 G C -1.750 173.180 174.900 0.050 0.000 1.328 129 G CA -0.359 44.910 45.100 0.281 0.000 0.945 129 G HN 0.370 nan 8.290 nan 0.000 0.494 130 L N 2.155 123.234 121.223 -0.240 0.000 2.381 130 L HA 0.539 4.887 4.340 0.013 0.000 0.274 130 L C -0.942 175.687 176.870 -0.401 0.000 0.988 130 L CA -1.104 53.590 54.840 -0.243 0.000 0.824 130 L CB 1.755 43.685 42.059 -0.215 0.000 1.263 130 L HN 0.349 nan 8.230 nan 0.000 0.410 131 N N 4.092 122.672 118.700 -0.200 0.000 2.420 131 N HA 0.235 4.983 4.740 0.013 0.000 0.262 131 N C 0.370 175.775 175.510 -0.176 0.000 1.144 131 N CA -0.051 52.906 53.050 -0.156 0.000 0.952 131 N CB 1.871 40.350 38.487 -0.012 0.000 1.081 131 N HN 0.562 nan 8.380 nan 0.000 0.480 132 V N 2.415 122.203 119.914 -0.211 0.000 3.204 132 V HA 0.104 4.232 4.120 0.013 0.000 0.218 132 V C 1.221 177.248 176.094 -0.112 0.000 1.159 132 V CA 0.433 62.621 62.300 -0.187 0.000 1.282 132 V CB 0.003 31.686 31.823 -0.234 0.000 1.225 132 V HN 0.560 nan 8.190 nan 0.000 0.509 133 N N 1.052 119.700 118.700 -0.088 0.000 2.184 133 N HA 0.096 4.844 4.740 0.013 0.000 0.206 133 N C 0.137 175.646 175.510 -0.001 0.000 1.151 133 N CA -0.072 52.955 53.050 -0.039 0.000 0.878 133 N CB 0.057 38.524 38.487 -0.033 0.000 1.014 133 N HN 0.651 nan 8.380 nan 0.000 0.512 134 N N 1.697 120.407 118.700 0.017 0.000 2.467 134 N HA 0.004 4.752 4.740 0.013 0.000 0.262 134 N C 0.123 175.675 175.510 0.070 0.000 1.234 134 N CA -0.162 52.935 53.050 0.078 0.000 0.952 134 N CB 1.225 39.822 38.487 0.183 0.000 1.158 134 N HN 0.078 nan 8.380 nan 0.000 0.463 135 K N -0.749 119.695 120.400 0.073 0.000 2.355 135 K HA 0.307 4.635 4.320 0.013 0.000 0.270 135 K C 0.166 176.810 176.600 0.073 0.000 1.003 135 K CA -0.730 55.591 56.287 0.057 0.000 0.957 135 K CB 0.517 33.045 32.500 0.046 0.000 0.939 135 K HN 0.504 nan 8.250 nan 0.000 0.482 136 V N -1.623 118.325 119.914 0.058 0.000 3.040 136 V HA 0.539 4.667 4.120 0.013 0.000 0.312 136 V C -2.649 173.473 176.094 0.046 0.000 1.115 136 V CA -2.263 60.076 62.300 0.065 0.000 0.998 136 V CB 0.884 32.745 31.823 0.064 0.000 1.042 136 V HN 0.787 nan 8.190 nan 0.000 0.433 137 P HA 0.213 nan 4.420 nan 0.000 0.273 137 P C -0.222 177.099 177.300 0.034 0.000 1.250 137 P CA -0.394 62.725 63.100 0.033 0.000 0.793 137 P CB 0.236 31.954 31.700 0.030 0.000 1.011 138 N N 0.450 119.167 118.700 0.028 0.000 2.454 138 N HA 0.013 4.761 4.740 0.013 0.000 0.254 138 N C 1.071 176.603 175.510 0.036 0.000 1.228 138 N CA 1.075 54.142 53.050 0.029 0.000 0.900 138 N CB 0.075 38.576 38.487 0.023 0.000 1.089 138 N HN 0.709 nan 8.380 nan 0.000 0.449 139 G N 1.342 110.166 108.800 0.040 0.000 2.284 139 G HA2 -0.271 3.697 3.960 0.013 0.000 0.247 139 G HA3 -0.271 3.697 3.960 0.013 0.000 0.247 139 G C 0.210 175.145 174.900 0.058 0.000 1.012 139 G CA 0.484 45.615 45.100 0.051 0.000 0.618 139 G HN 1.004 nan 8.290 nan 0.000 0.521 140 A N -0.924 121.928 122.820 0.052 0.000 2.246 140 A HA 0.917 5.245 4.320 0.013 0.000 0.291 140 A C 0.439 178.050 177.584 0.045 0.000 1.103 140 A CA 1.097 53.166 52.037 0.054 0.000 0.844 140 A CB 1.298 20.333 19.000 0.058 0.000 1.136 140 A HN 1.339 nan 8.150 nan 0.000 0.500 141 T N -1.625 112.952 114.554 0.039 0.000 2.754 141 T HA 0.688 5.046 4.350 0.013 0.000 0.296 141 T C -0.674 174.035 174.700 0.014 0.000 1.205 141 T CA 0.221 62.337 62.100 0.026 0.000 1.009 141 T CB 1.206 70.087 68.868 0.022 0.000 1.368 141 T HN 1.857 nan 8.240 nan 0.000 0.509 142 S N 0.266 115.965 115.700 -0.001 0.000 2.638 142 S HA 0.468 4.946 4.470 0.013 0.000 0.274 142 S C 1.103 175.679 174.600 -0.040 0.000 1.157 142 S CA -0.871 57.314 58.200 -0.025 0.000 0.826 142 S CB 1.150 64.338 63.200 -0.020 0.000 1.139 142 S HN 0.720 nan 8.310 nan 0.000 0.474 143 M N 1.119 120.672 119.600 -0.077 0.000 2.159 143 M HA -0.047 4.441 4.480 0.013 0.000 0.263 143 M C 2.271 178.539 176.300 -0.054 0.000 1.063 143 M CA 1.693 56.940 55.300 -0.088 0.000 1.110 143 M CB -0.512 31.982 32.600 -0.177 0.000 1.374 143 M HN 0.872 nan 8.290 nan 0.000 0.411 144 K N 1.153 121.523 120.400 -0.050 0.000 2.057 144 K HA -0.126 4.202 4.320 0.013 0.000 0.207 144 K C 1.760 178.355 176.600 -0.008 0.000 1.049 144 K CA 1.202 57.474 56.287 -0.025 0.000 0.931 144 K CB -0.095 32.391 32.500 -0.023 0.000 0.714 144 K HN 0.296 nan 8.250 nan 0.000 0.440 145 L N 0.872 122.091 121.223 -0.007 0.000 2.141 145 L HA -0.144 4.204 4.340 0.013 0.000 0.209 145 L C 2.378 179.252 176.870 0.006 0.000 1.094 145 L CA 0.909 55.751 54.840 0.003 0.000 0.763 145 L CB -0.255 41.808 42.059 0.007 0.000 0.908 145 L HN 0.227 nan 8.230 nan 0.000 0.437 146 E N 0.067 120.269 120.200 0.002 0.000 2.076 146 E HA -0.070 4.288 4.350 0.013 0.000 0.190 146 E C 2.259 178.868 176.600 0.015 0.000 0.979 146 E CA 0.992 57.397 56.400 0.008 0.000 0.807 146 E CB -0.002 29.701 29.700 0.005 0.000 0.761 146 E HN 0.485 nan 8.360 nan 0.000 0.454 147 L N -0.559 120.674 121.223 0.016 0.000 2.446 147 L HA 0.154 4.502 4.340 0.013 0.000 0.219 147 L C 1.379 178.262 176.870 0.022 0.000 1.116 147 L CA 0.525 55.382 54.840 0.028 0.000 0.844 147 L CB -0.073 42.013 42.059 0.044 0.000 0.970 147 L HN 0.233 nan 8.230 nan 0.000 0.457 148 G N 0.691 109.500 108.800 0.015 0.000 2.136 148 G HA2 -0.270 3.698 3.960 0.013 0.000 0.242 148 G HA3 -0.270 3.698 3.960 0.013 0.000 0.242 148 G C 0.188 175.096 174.900 0.013 0.000 0.989 148 G CA 0.327 45.435 45.100 0.014 0.000 0.682 148 G HN 0.524 nan 8.290 nan 0.000 0.522 149 S N -1.747 113.962 115.700 0.014 0.000 2.587 149 S HA 0.623 5.101 4.470 0.013 0.000 0.269 149 S C -0.629 173.977 174.600 0.009 0.000 1.154 149 S CA -0.071 58.137 58.200 0.014 0.000 0.824 149 S CB 1.976 65.189 63.200 0.020 0.000 1.118 149 S HN 0.850 nan 8.310 nan 0.000 0.462 150 E N 0.464 120.669 120.200 0.007 0.000 2.413 150 E HA 0.431 4.789 4.350 0.013 0.000 0.263 150 E C -1.055 175.548 176.600 0.005 0.000 1.015 150 E CA -0.459 55.941 56.400 -0.000 0.000 0.916 150 E CB 0.587 30.288 29.700 0.002 0.000 0.947 150 E HN 0.494 nan 8.360 nan 0.000 0.440 151 V N 6.136 126.040 119.914 -0.018 0.000 2.495 151 V HA 0.289 4.417 4.120 0.013 0.000 0.298 151 V C -2.250 173.832 176.094 -0.020 0.000 1.031 151 V CA -2.075 60.216 62.300 -0.014 0.000 0.871 151 V CB 1.516 33.274 31.823 -0.109 0.000 0.988 151 V HN 0.769 nan 8.190 nan 0.000 0.432 152 P HA 0.049 nan 4.420 nan 0.000 0.259 152 P C 0.663 177.963 177.300 -0.001 0.000 1.211 152 P CA -0.050 63.065 63.100 0.026 0.000 0.810 152 P CB 0.549 32.290 31.700 0.068 0.000 0.815 153 L N 5.352 126.555 121.223 -0.033 0.000 2.043 153 L HA -0.188 4.160 4.340 0.013 0.000 0.212 153 L C 1.796 178.668 176.870 0.003 0.000 1.075 153 L CA 1.870 56.678 54.840 -0.053 0.000 0.752 153 L CB -1.221 40.799 42.059 -0.066 0.000 0.891 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 L N -1.382 119.846 121.223 0.010 0.000 2.131 154 L HA -0.154 4.194 4.340 0.013 0.000 0.210 154 L C 2.428 179.387 176.870 0.148 0.000 1.092 154 L CA 1.893 56.763 54.840 0.050 0.000 0.759 154 L CB -0.730 41.325 42.059 -0.008 0.000 0.903 154 L HN 0.262 nan 8.230 nan 0.000 0.435 155 S N -1.225 114.555 115.700 0.134 0.000 2.383 155 S HA -0.126 4.352 4.470 0.013 0.000 0.227 155 S C 1.934 176.695 174.600 0.267 0.000 1.026 155 S CA 1.323 59.650 58.200 0.211 0.000 0.981 155 S CB -0.351 63.011 63.200 0.270 0.000 0.818 155 S HN 0.358 nan 8.310 nan 0.000 0.472 156 V N 1.301 121.292 119.914 0.130 0.000 2.358 156 V HA -0.141 3.987 4.120 0.013 0.000 0.246 156 V C 1.848 177.983 176.094 0.069 0.000 1.047 156 V CA 1.703 63.994 62.300 -0.016 0.000 1.035 156 V CB -0.762 30.910 31.823 -0.252 0.000 0.658 156 V HN 0.505 nan 8.190 nan 0.000 0.452 157 F N 1.406 121.336 119.950 -0.033 0.000 2.069 157 F HA -0.197 4.337 4.527 0.011 0.000 0.298 157 F C 2.630 178.438 175.800 0.014 0.000 1.113 157 F CA 1.854 59.842 58.000 -0.021 0.000 1.214 157 F CB -0.274 38.713 39.000 -0.022 0.000 0.978 157 F HN -0.061 nan 8.300 nan 0.000 0.474 158 R N -0.315 120.289 120.500 0.173 0.000 2.083 158 R HA -0.191 4.157 4.340 0.013 0.000 0.237 158 R C 2.631 178.916 176.300 -0.026 0.000 1.137 158 R CA 1.596 57.732 56.100 0.060 0.000 0.951 158 R CB -0.986 29.398 30.300 0.140 0.000 0.851 158 R HN 0.370 nan 8.270 nan 0.000 0.434 159 S N 0.892 116.622 115.700 0.051 0.000 2.359 159 S HA -0.145 4.333 4.470 0.013 0.000 0.224 159 S C 1.924 176.517 174.600 -0.012 0.000 1.035 159 S CA 1.190 59.426 58.200 0.061 0.000 1.018 159 S CB -0.196 63.134 63.200 0.217 0.000 0.876 159 S HN 0.234 nan 8.310 nan 0.000 0.448 160 L N 1.587 122.773 121.223 -0.061 0.000 2.046 160 L HA 0.035 4.383 4.340 0.013 0.000 0.208 160 L C 2.096 178.863 176.870 -0.171 0.000 1.077 160 L CA 1.620 56.395 54.840 -0.108 0.000 0.747 160 L CB -0.678 41.302 42.059 -0.131 0.000 0.896 160 L HN 0.329 nan 8.230 nan 0.000 0.432 161 I N -0.658 119.724 120.570 -0.313 0.000 2.226 161 I HA -0.251 3.927 4.170 0.013 0.000 0.245 161 I C 2.350 178.379 176.117 -0.146 0.000 1.100 161 I CA 1.524 62.638 61.300 -0.310 0.000 1.374 161 I CB -1.767 35.917 38.000 -0.527 0.000 1.057 161 I HN 0.292 nan 8.210 nan 0.000 0.413 162 T N 1.425 115.916 114.554 -0.105 0.000 2.708 162 T HA -0.130 4.228 4.350 0.013 0.000 0.266 162 T C 1.759 176.447 174.700 -0.020 0.000 1.037 162 T CA 1.355 63.430 62.100 -0.042 0.000 1.146 162 T CB -0.185 68.670 68.868 -0.022 0.000 0.865 162 T HN 0.282 nan 8.240 nan 0.000 0.435 163 N N 1.251 119.938 118.700 -0.022 0.000 2.084 163 N HA 0.029 4.777 4.740 0.013 0.000 0.190 163 N C 1.933 177.448 175.510 0.008 0.000 1.030 163 N CA 0.880 53.929 53.050 -0.001 0.000 0.849 163 N CB -0.529 37.958 38.487 0.001 0.000 1.012 163 N HN 0.338 nan 8.380 nan 0.000 0.423 164 L N 0.639 121.852 121.223 -0.016 0.000 2.083 164 L HA -0.179 4.169 4.340 0.013 0.000 0.209 164 L C 2.066 178.967 176.870 0.051 0.000 1.083 164 L CA 1.210 56.049 54.840 -0.002 0.000 0.752 164 L CB -0.434 41.591 42.059 -0.056 0.000 0.899 164 L HN 0.099 nan 8.230 nan 0.000 0.433 165 D N 0.008 120.430 120.400 0.037 0.000 2.117 165 D HA -0.233 4.415 4.640 0.013 0.000 0.197 165 D C 2.340 178.711 176.300 0.119 0.000 0.987 165 D CA 1.178 55.233 54.000 0.091 0.000 0.829 165 D CB 0.079 40.910 40.800 0.051 0.000 0.961 165 D HN 0.048 nan 8.370 nan 0.000 0.460 166 R N -0.235 120.309 120.500 0.075 0.000 2.073 166 R HA -0.081 4.267 4.340 0.013 0.000 0.234 166 R C 2.434 178.787 176.300 0.089 0.000 1.134 166 R CA 1.038 57.179 56.100 0.067 0.000 0.952 166 R CB -0.336 29.990 30.300 0.043 0.000 0.850 166 R HN 0.260 nan 8.270 nan 0.000 0.433 167 L N -0.342 120.941 121.223 0.100 0.000 2.046 167 L HA -0.213 4.135 4.340 0.013 0.000 0.208 167 L C 2.453 179.439 176.870 0.194 0.000 1.077 167 L CA 1.329 56.242 54.840 0.122 0.000 0.747 167 L CB -0.611 41.505 42.059 0.095 0.000 0.896 167 L HN 0.272 nan 8.230 nan 0.000 0.432 168 Y N 0.070 120.412 120.300 0.070 0.000 2.163 168 Y HA -0.213 4.345 4.550 0.013 0.000 0.288 168 Y C 2.362 178.362 175.900 0.166 0.000 1.136 168 Y CA 1.255 59.423 58.100 0.113 0.000 1.147 168 Y CB -0.085 38.409 38.460 0.056 0.000 0.987 168 Y HN -0.054 nan 8.280 nan 0.000 0.509 169 L N 0.509 121.758 121.223 0.042 0.000 2.083 169 L HA -0.250 4.098 4.340 0.013 0.000 0.209 169 L C 2.062 178.901 176.870 -0.052 0.000 1.083 169 L CA 2.163 56.968 54.840 -0.057 0.000 0.752 169 L CB -1.528 40.543 42.059 0.021 0.000 0.899 169 L HN 0.363 nan 8.230 nan 0.000 0.433 170 N N -0.156 118.557 118.700 0.021 0.000 2.270 170 N HA -0.216 4.532 4.740 0.013 0.000 0.181 170 N C 1.758 177.285 175.510 0.028 0.000 1.016 170 N CA 0.703 53.765 53.050 0.021 0.000 0.870 170 N CB -0.191 38.325 38.487 0.048 0.000 0.979 170 N HN 0.199 nan 8.380 nan 0.000 0.431 171 F N 0.870 120.772 119.950 -0.080 0.000 2.171 171 F HA 0.024 4.559 4.527 0.015 0.000 0.300 171 F C 1.613 177.337 175.800 -0.127 0.000 1.090 171 F CA 1.066 59.025 58.000 -0.069 0.000 1.293 171 F CB -0.152 38.839 39.000 -0.016 0.000 1.013 171 F HN 0.042 nan 8.300 nan 0.000 0.486 172 L N -0.074 120.995 121.223 -0.256 0.000 2.141 172 L HA -0.185 4.163 4.340 0.013 0.000 0.209 172 L C 2.311 179.022 176.870 -0.266 0.000 1.094 172 L CA 1.362 56.004 54.840 -0.330 0.000 0.763 172 L CB -0.580 41.303 42.059 -0.293 0.000 0.908 172 L HN 0.118 nan 8.230 nan 0.000 0.437 173 K N -0.151 120.135 120.400 -0.191 0.000 2.029 173 K HA 0.053 4.381 4.320 0.013 0.000 0.205 173 K C 0.385 176.895 176.600 -0.150 0.000 1.042 173 K CA 0.667 56.871 56.287 -0.138 0.000 0.949 173 K CB 0.151 32.600 32.500 -0.084 0.000 0.740 173 K HN 0.205 nan 8.250 nan 0.000 0.442 174 N N 1.555 120.172 118.700 -0.138 0.000 2.851 174 N HA 0.165 4.913 4.740 0.013 0.000 0.248 174 N C -2.503 172.920 175.510 -0.146 0.000 1.221 174 N CA -1.153 51.826 53.050 -0.118 0.000 0.847 174 N CB 1.502 39.956 38.487 -0.055 0.000 1.150 174 N HN -0.086 nan 8.380 nan 0.000 0.507 175 P HA -0.142 nan 4.420 nan 0.000 0.220 175 P C 1.579 178.864 177.300 -0.025 0.000 1.144 175 P CA 0.979 63.839 63.100 -0.400 0.000 0.800 175 P CB 0.347 31.726 31.700 -0.535 0.000 0.772 176 M N -1.252 118.326 119.600 -0.037 0.000 2.388 176 M HA -0.061 4.427 4.480 0.013 0.000 0.265 176 M C 0.877 177.202 176.300 0.041 0.000 1.088 176 M CA 1.594 56.897 55.300 0.005 0.000 1.134 176 M CB -0.253 32.326 32.600 -0.035 0.000 1.384 176 M HN -0.265 nan 8.290 nan 0.000 0.447 177 D N 1.342 121.768 120.400 0.044 0.000 2.149 177 D HA -0.179 4.469 4.640 0.013 0.000 0.198 177 D C 1.792 178.135 176.300 0.071 0.000 0.990 177 D CA 1.239 55.268 54.000 0.048 0.000 0.839 177 D CB -0.459 40.367 40.800 0.044 0.000 0.948 177 D HN 0.446 nan 8.370 nan 0.000 0.460 178 I N 0.661 121.312 120.570 0.135 0.000 2.361 178 I HA -0.202 3.976 4.170 0.013 0.000 0.251 178 I C 1.980 178.120 176.117 0.038 0.000 1.133 178 I CA 0.908 62.284 61.300 0.126 0.000 1.413 178 I CB -0.125 38.010 38.000 0.225 0.000 1.073 178 I HN -0.017 nan 8.210 nan 0.000 0.424 179 L N 0.101 121.342 121.223 0.030 0.000 2.046 179 L HA -0.228 4.120 4.340 0.013 0.000 0.208 179 L C 2.213 179.040 176.870 -0.073 0.000 1.077 179 L CA 1.344 56.146 54.840 -0.063 0.000 0.747 179 L CB -1.020 41.032 42.059 -0.012 0.000 0.896 179 L HN 0.304 nan 8.230 nan 0.000 0.432 180 N N 0.169 118.852 118.700 -0.027 0.000 2.244 180 N HA -0.097 4.651 4.740 0.013 0.000 0.183 180 N C 1.965 177.459 175.510 -0.028 0.000 1.016 180 N CA 1.055 54.091 53.050 -0.024 0.000 0.866 180 N CB -0.120 38.363 38.487 -0.008 0.000 0.980 180 N HN 0.332 nan 8.380 nan 0.000 0.430 181 L N 0.258 121.468 121.223 -0.021 0.000 2.093 181 L HA -0.089 4.259 4.340 0.013 0.000 0.208 181 L C 2.205 179.051 176.870 -0.039 0.000 1.085 181 L CA 0.655 55.486 54.840 -0.015 0.000 0.755 181 L CB -0.392 41.672 42.059 0.007 0.000 0.904 181 L HN -0.047 nan 8.230 nan 0.000 0.435 182 V N -0.096 119.761 119.914 -0.095 0.000 2.307 182 V HA -0.261 3.867 4.120 0.013 0.000 0.245 182 V C 2.623 178.661 176.094 -0.095 0.000 1.045 182 V CA 1.671 63.879 62.300 -0.152 0.000 1.024 182 V CB -0.613 30.946 31.823 -0.440 0.000 0.651 182 V HN 0.413 nan 8.190 nan 0.000 0.449 183 R N 0.178 120.625 120.500 -0.088 0.000 2.091 183 R HA -0.187 4.161 4.340 0.013 0.000 0.238 183 R C 1.943 178.231 176.300 -0.019 0.000 1.136 183 R CA 1.825 57.899 56.100 -0.043 0.000 0.959 183 R CB -0.537 29.743 30.300 -0.035 0.000 0.856 183 R HN 0.517 nan 8.270 nan 0.000 0.437 184 D N -0.105 120.284 120.400 -0.019 0.000 2.348 184 D HA -0.056 4.592 4.640 0.013 0.000 0.216 184 D C 0.689 176.986 176.300 -0.006 0.000 0.970 184 D CA 0.883 54.877 54.000 -0.009 0.000 0.889 184 D CB -0.040 40.756 40.800 -0.007 0.000 0.912 184 D HN 0.225 nan 8.370 nan 0.000 0.524 185 N N 0.017 118.713 118.700 -0.007 0.000 2.238 185 N HA 0.101 4.849 4.740 0.013 0.000 0.235 185 N C 0.118 175.633 175.510 0.008 0.000 1.209 185 N CA -0.018 53.031 53.050 -0.001 0.000 0.879 185 N CB 1.079 39.567 38.487 0.002 0.000 1.136 185 N HN 0.311 nan 8.380 nan 0.000 0.517 186 M N -0.887 118.724 119.600 0.018 0.000 2.537 186 M HA 0.545 5.033 4.480 0.013 0.000 0.324 186 M C -0.603 175.729 176.300 0.054 0.000 1.187 186 M CA -0.611 54.722 55.300 0.054 0.000 0.993 186 M CB 1.515 34.166 32.600 0.084 0.000 1.666 186 M HN -0.248 nan 8.290 nan 0.000 0.461 187 I N 3.730 124.351 120.570 0.084 0.000 2.421 187 I HA 0.248 4.426 4.170 0.013 0.000 0.291 187 I C -0.613 175.596 176.117 0.154 0.000 1.089 187 I CA 0.034 61.373 61.300 0.065 0.000 1.354 187 I CB -0.043 37.961 38.000 0.006 0.000 1.413 187 I HN 0.623 nan 8.210 nan 0.000 0.513 188 L N 4.340 125.624 121.223 0.102 0.000 2.322 188 L HA 0.651 4.999 4.340 0.013 0.000 0.252 188 L C 0.985 177.909 176.870 0.091 0.000 1.055 188 L CA -0.810 54.093 54.840 0.105 0.000 0.849 188 L CB 1.767 43.864 42.059 0.063 0.000 1.446 188 L HN 0.717 nan 8.230 nan 0.000 0.416 189 G N 0.556 109.404 108.800 0.081 0.000 2.143 189 G HA2 -0.174 3.794 3.960 0.013 0.000 0.248 189 G HA3 -0.174 3.794 3.960 0.013 0.000 0.248 189 G C -0.291 174.658 174.900 0.083 0.000 0.991 189 G CA 0.284 45.424 45.100 0.066 0.000 0.689 189 G HN 0.753 nan 8.290 nan 0.000 0.522 190 V N -3.693 116.297 119.914 0.127 0.000 3.074 190 V HA 0.854 4.981 4.120 0.013 0.000 0.314 190 V C 0.471 176.667 176.094 0.170 0.000 1.117 190 V CA -1.486 60.902 62.300 0.146 0.000 1.014 190 V CB 1.775 33.709 31.823 0.184 0.000 1.057 190 V HN 0.440 nan 8.190 nan 0.000 0.438 191 R N 1.050 121.637 120.500 0.145 0.000 2.438 191 R HA 0.684 5.032 4.340 0.013 0.000 0.287 191 R C -0.549 175.846 176.300 0.159 0.000 1.077 191 R CA 0.082 56.255 56.100 0.121 0.000 1.034 191 R CB 1.295 31.643 30.300 0.080 0.000 0.993 191 R HN 1.106 nan 8.270 nan 0.000 0.459 192 V N 0.097 120.055 119.914 0.074 0.000 3.130 192 V HA 0.597 4.725 4.120 0.013 0.000 0.310 192 V C -1.245 174.795 176.094 -0.091 0.000 1.158 192 V CA -1.097 61.191 62.300 -0.019 0.000 1.029 192 V CB 1.990 33.741 31.823 -0.121 0.000 1.057 192 V HN 0.776 nan 8.190 nan 0.000 0.436 193 K N 2.220 122.529 120.400 -0.152 0.000 2.323 193 K HA 0.632 4.960 4.320 0.013 0.000 0.259 193 K C -1.504 174.916 176.600 -0.301 0.000 0.947 193 K CA -0.817 55.349 56.287 -0.202 0.000 0.819 193 K CB 1.620 34.048 32.500 -0.120 0.000 1.109 193 K HN 0.709 nan 8.250 nan 0.000 0.429 194 I N 6.383 126.629 120.570 -0.540 0.000 2.312 194 I HA 0.243 4.421 4.170 0.013 0.000 0.290 194 I C -0.222 175.666 176.117 -0.382 0.000 1.008 194 I CA -0.676 60.292 61.300 -0.553 0.000 1.226 194 I CB 0.853 38.236 38.000 -1.029 0.000 1.371 194 I HN 0.535 nan 8.210 nan 0.000 0.468 195 L N 6.384 127.502 121.223 -0.176 0.000 2.265 195 L HA 0.763 5.111 4.340 0.013 0.000 0.289 195 L C 0.661 177.516 176.870 -0.026 0.000 1.033 195 L CA -0.156 54.631 54.840 -0.088 0.000 0.814 195 L CB 1.445 43.469 42.059 -0.057 0.000 1.203 195 L HN 0.757 nan 8.230 nan 0.000 0.423 196 G N 1.607 110.409 108.800 0.002 0.000 3.039 196 G HA2 0.085 4.053 3.960 0.013 0.000 0.202 196 G HA3 0.085 4.053 3.960 0.013 0.000 0.202 196 G C -1.295 173.628 174.900 0.039 0.000 1.151 196 G CA -0.268 44.855 45.100 0.038 0.000 0.836 196 G HN 0.417 nan 8.290 nan 0.000 0.598 197 D N 1.177 121.608 120.400 0.052 0.000 2.470 197 D HA 0.485 5.133 4.640 0.013 0.000 0.226 197 D C 0.727 177.060 176.300 0.055 0.000 1.196 197 D CA 1.444 55.470 54.000 0.043 0.000 0.979 197 D CB -0.357 40.468 40.800 0.040 0.000 1.059 197 D HN 1.118 nan 8.370 nan 0.000 0.515 198 G N 1.380 110.209 108.800 0.049 0.000 2.462 198 G HA2 0.161 4.129 3.960 0.013 0.000 0.685 198 G HA3 0.161 4.129 3.960 0.013 0.000 0.685 198 G C -0.943 173.997 174.900 0.067 0.000 1.295 198 G CA -0.282 44.855 45.100 0.062 0.000 0.941 198 G HN 0.893 nan 8.290 nan 0.000 0.554 199 S N -1.258 114.494 115.700 0.087 0.000 2.547 199 S HA 0.964 5.442 4.470 0.013 0.000 0.270 199 S C -0.861 173.823 174.600 0.141 0.000 1.150 199 S CA 0.040 58.263 58.200 0.039 0.000 0.850 199 S CB 2.208 65.391 63.200 -0.029 0.000 1.118 199 S HN 2.312 nan 8.310 nan 0.000 0.461 200 F N -0.945 119.003 119.950 -0.003 0.000 2.645 200 F HA 0.895 5.431 4.527 0.015 0.000 0.310 200 F C -0.980 174.814 175.800 -0.010 0.000 1.102 200 F CA -0.929 57.066 58.000 -0.007 0.000 0.952 200 F CB 1.041 40.033 39.000 -0.012 0.000 1.326 200 F HN 0.677 nan 8.300 nan 0.000 0.456 201 E N 0.346 120.656 120.200 0.184 0.000 2.299 201 E HA 0.795 5.153 4.350 0.013 0.000 0.265 201 E C -0.549 176.157 176.600 0.178 0.000 0.911 201 E CA -1.345 55.103 56.400 0.079 0.000 0.789 201 E CB 2.532 32.258 29.700 0.043 0.000 1.246 201 E HN 1.130 nan 8.360 nan 0.000 0.427 202 G N 0.615 109.481 108.800 0.111 0.000 2.320 202 G HA2 0.248 4.216 3.960 0.013 0.000 0.296 202 G HA3 0.248 4.216 3.960 0.013 0.000 0.296 202 G C -1.602 173.344 174.900 0.077 0.000 1.306 202 G CA -0.885 44.281 45.100 0.110 0.000 0.836 202 G HN 0.273 nan 8.290 nan 0.000 0.517 203 I N 1.522 122.131 120.570 0.065 0.000 2.371 203 I HA 0.485 4.663 4.170 0.013 0.000 0.290 203 I C 1.106 177.251 176.117 0.048 0.000 1.028 203 I CA -0.603 60.733 61.300 0.060 0.000 1.345 203 I CB 0.940 38.969 38.000 0.048 0.000 1.407 203 I HN 0.714 nan 8.210 nan 0.000 0.501 204 A N 6.923 129.778 122.820 0.058 0.000 2.410 204 A HA 0.214 4.542 4.320 0.013 0.000 0.292 204 A C 1.122 178.722 177.584 0.026 0.000 1.232 204 A CA -0.278 51.774 52.037 0.025 0.000 0.893 204 A CB -0.043 18.993 19.000 0.061 0.000 1.131 204 A HN 0.728 nan 8.150 nan 0.000 0.530 205 E N 1.160 121.359 120.200 -0.002 0.000 2.086 205 E HA 0.049 4.407 4.350 0.013 0.000 0.190 205 E C 0.096 176.694 176.600 -0.004 0.000 0.975 205 E CA 1.111 57.512 56.400 0.002 0.000 0.813 205 E CB 0.195 29.892 29.700 -0.005 0.000 0.768 205 E HN 0.881 nan 8.360 nan 0.000 0.457 206 D N -1.508 118.876 120.400 -0.027 0.000 2.827 206 D HA 0.173 4.821 4.640 0.013 0.000 0.336 206 D C -1.540 174.729 176.300 -0.052 0.000 1.374 206 D CA -0.572 53.414 54.000 -0.023 0.000 0.794 206 D CB 0.448 41.242 40.800 -0.010 0.000 1.364 206 D HN -0.035 nan 8.370 nan 0.000 0.464 207 I N -0.753 119.802 120.570 -0.026 0.000 2.603 207 I HA 0.701 4.879 4.170 0.013 0.000 0.300 207 I C -0.301 175.834 176.117 0.030 0.000 1.017 207 I CA -0.852 60.447 61.300 -0.003 0.000 1.098 207 I CB 1.713 39.741 38.000 0.046 0.000 1.279 207 I HN 0.333 nan 8.210 nan 0.000 0.437 208 D N 3.132 123.575 120.400 0.072 0.000 2.507 208 D HA 0.059 4.707 4.640 0.013 0.000 0.280 208 D C 0.708 177.093 176.300 0.141 0.000 1.219 208 D CA -0.262 53.800 54.000 0.102 0.000 1.085 208 D CB 0.237 41.109 40.800 0.120 0.000 1.134 208 D HN 0.725 nan 8.370 nan 0.000 0.583 209 D N -1.003 119.498 120.400 0.168 0.000 2.351 209 D HA -0.168 4.480 4.640 0.013 0.000 0.216 209 D C 1.083 177.376 176.300 -0.011 0.000 0.968 209 D CA 0.612 54.662 54.000 0.084 0.000 0.899 209 D CB -0.403 40.436 40.800 0.065 0.000 0.907 209 D HN 0.289 nan 8.370 nan 0.000 0.514 210 F N -0.027 119.972 119.950 0.082 0.000 2.695 210 F HA 0.353 4.887 4.527 0.013 0.000 0.303 210 F C 2.057 177.953 175.800 0.159 0.000 1.091 210 F CA 0.328 58.388 58.000 0.100 0.000 1.300 210 F CB 0.824 39.859 39.000 0.058 0.000 1.071 210 F HN 0.172 nan 8.300 nan 0.000 0.578 211 G N 0.862 109.869 108.800 0.344 0.000 2.157 211 G HA2 -0.288 3.680 3.960 0.013 0.000 0.248 211 G HA3 -0.288 3.680 3.960 0.013 0.000 0.248 211 G C 0.482 175.689 174.900 0.512 0.000 0.979 211 G CA -0.466 44.932 45.100 0.498 0.000 0.650 211 G HN 0.293 nan 8.290 nan 0.000 0.529 212 R N -0.465 120.216 120.500 0.302 0.000 2.543 212 R HA 0.466 4.814 4.340 0.013 0.000 0.277 212 R C 0.241 176.515 176.300 -0.043 0.000 1.074 212 R CA -0.634 55.571 56.100 0.176 0.000 1.076 212 R CB 0.831 31.176 30.300 0.076 0.000 0.993 212 R HN 0.202 nan 8.270 nan 0.000 0.459 213 L N 4.364 125.302 121.223 -0.476 0.000 2.319 213 L HA 0.202 4.550 4.340 0.013 0.000 0.280 213 L C -0.572 176.084 176.870 -0.356 0.000 1.099 213 L CA 0.124 54.517 54.840 -0.744 0.000 0.828 213 L CB 0.653 41.749 42.059 -1.605 0.000 1.150 213 L HN 0.427 nan 8.230 nan 0.000 0.442 214 I N 6.838 127.282 120.570 -0.210 0.000 2.304 214 I HA 0.271 4.449 4.170 0.013 0.000 0.291 214 I C -0.101 175.968 176.117 -0.080 0.000 1.018 214 I CA -0.323 60.911 61.300 -0.109 0.000 1.260 214 I CB 0.799 38.762 38.000 -0.062 0.000 1.390 214 I HN 0.386 nan 8.210 nan 0.000 0.475 215 I N 6.489 127.038 120.570 -0.036 0.000 2.433 215 I HA 0.370 4.548 4.170 0.013 0.000 0.292 215 I C 0.384 176.513 176.117 0.020 0.000 1.001 215 I CA -0.698 60.619 61.300 0.029 0.000 1.119 215 I CB 1.747 39.855 38.000 0.179 0.000 1.289 215 I HN 0.521 nan 8.210 nan 0.000 0.438 216 R N 5.892 126.407 120.500 0.025 0.000 2.215 216 R HA 0.513 4.861 4.340 0.013 0.000 0.336 216 R C -1.129 175.189 176.300 0.030 0.000 0.996 216 R CA -0.694 55.412 56.100 0.011 0.000 0.847 216 R CB 0.769 31.074 30.300 0.008 0.000 1.127 216 R HN 0.370 nan 8.270 nan 0.000 0.465 217 L N 3.289 124.520 121.223 0.014 0.000 2.453 217 L HA 0.086 4.434 4.340 0.013 0.000 0.261 217 L C 1.281 178.163 176.870 0.019 0.000 1.179 217 L CA 0.346 55.205 54.840 0.031 0.000 0.813 217 L CB 0.833 42.887 42.059 -0.007 0.000 1.110 217 L HN 0.637 nan 8.230 nan 0.000 0.466 218 D N -0.401 120.016 120.400 0.029 0.000 2.221 218 D HA -0.162 4.486 4.640 0.013 0.000 0.204 218 D C 1.969 178.274 176.300 0.008 0.000 0.982 218 D CA 1.587 55.599 54.000 0.020 0.000 0.857 218 D CB 0.031 40.846 40.800 0.024 0.000 0.934 218 D HN 0.691 nan 8.370 nan 0.000 0.475 219 S N -1.223 114.478 115.700 0.001 0.000 2.481 219 S HA 0.127 4.605 4.470 0.013 0.000 0.231 219 S C 1.835 176.427 174.600 -0.013 0.000 0.996 219 S CA 1.079 59.274 58.200 -0.008 0.000 0.942 219 S CB 0.282 63.472 63.200 -0.016 0.000 0.768 219 S HN 0.350 nan 8.310 nan 0.000 0.520 220 G N 0.935 109.727 108.800 -0.013 0.000 2.232 220 G HA2 -0.276 3.692 3.960 0.013 0.000 0.226 220 G HA3 -0.276 3.692 3.960 0.013 0.000 0.226 220 G C -0.111 174.771 174.900 -0.030 0.000 0.996 220 G CA 0.088 45.178 45.100 -0.017 0.000 0.626 220 G HN 0.782 nan 8.290 nan 0.000 0.509 221 E N 0.799 120.973 120.200 -0.043 0.000 2.452 221 E HA 0.365 4.723 4.350 0.013 0.000 0.261 221 E C -0.099 176.454 176.600 -0.078 0.000 0.987 221 E CA -0.088 56.271 56.400 -0.068 0.000 0.926 221 E CB 0.659 30.302 29.700 -0.094 0.000 0.934 221 E HN 0.201 nan 8.360 nan 0.000 0.452 222 V N 5.389 125.254 119.914 -0.082 0.000 2.398 222 V HA 0.313 4.441 4.120 0.013 0.000 0.286 222 V C -0.091 175.930 176.094 -0.122 0.000 1.026 222 V CA -0.518 61.733 62.300 -0.081 0.000 0.868 222 V CB 1.479 33.269 31.823 -0.056 0.000 0.982 222 V HN 0.650 nan 8.190 nan 0.000 0.443 223 K N 3.931 124.246 120.400 -0.143 0.000 2.259 223 K HA 0.631 4.959 4.320 0.013 0.000 0.249 223 K C -0.996 175.548 176.600 -0.094 0.000 0.942 223 K CA -0.931 55.245 56.287 -0.185 0.000 0.816 223 K CB 2.570 34.812 32.500 -0.430 0.000 1.155 223 K HN 0.519 nan 8.250 nan 0.000 0.428 224 K N 1.913 122.266 120.400 -0.078 0.000 2.339 224 K HA 0.317 4.645 4.320 0.013 0.000 0.264 224 K C -0.790 175.794 176.600 -0.027 0.000 0.986 224 K CA -0.733 55.517 56.287 -0.061 0.000 0.866 224 K CB 1.787 34.251 32.500 -0.060 0.000 1.103 224 K HN 0.196 nan 8.250 nan 0.000 0.441 225 V N 5.124 124.999 119.914 -0.065 0.000 2.432 225 V HA 0.333 4.461 4.120 0.013 0.000 0.275 225 V C 0.176 176.337 176.094 0.112 0.000 1.043 225 V CA -0.666 61.631 62.300 -0.005 0.000 0.925 225 V CB 0.807 32.532 31.823 -0.164 0.000 0.985 225 V HN 0.648 nan 8.190 nan 0.000 0.466 226 I N 5.853 126.552 120.570 0.215 0.000 2.336 226 I HA 0.359 4.537 4.170 0.013 0.000 0.292 226 I C 0.023 176.387 176.117 0.413 0.000 0.991 226 I CA -0.876 60.563 61.300 0.232 0.000 1.227 226 I CB 1.261 39.336 38.000 0.125 0.000 1.366 226 I HN 0.678 nan 8.210 nan 0.000 0.466 227 Y N 4.532 125.041 120.300 0.347 0.000 2.335 227 Y HA 0.646 5.203 4.550 0.013 0.000 0.348 227 Y C 0.987 176.909 175.900 0.037 0.000 1.280 227 Y CA -0.809 57.338 58.100 0.078 0.000 1.504 227 Y CB -0.380 37.909 38.460 -0.285 0.000 1.366 227 Y HN 0.791 nan 8.280 nan 0.000 0.621 228 G N 0.327 109.232 108.800 0.175 0.000 3.432 228 G HA2 -0.161 3.807 3.960 0.013 0.000 0.188 228 G HA3 -0.161 3.807 3.960 0.013 0.000 0.188 228 G C -0.516 174.398 174.900 0.023 0.000 2.301 228 G CA 0.141 45.275 45.100 0.058 0.000 1.337 228 G HN 0.784 nan 8.290 nan 0.000 0.406 229 D N 0.879 121.320 120.400 0.068 0.000 2.879 229 D HA 0.490 5.138 4.640 0.013 0.000 0.351 229 D C -0.149 176.190 176.300 0.065 0.000 1.239 229 D CA 0.360 54.386 54.000 0.043 0.000 0.771 229 D CB 0.624 41.446 40.800 0.036 0.000 1.176 229 D HN 1.064 nan 8.370 nan 0.000 0.496 230 V N -1.162 118.802 119.914 0.083 0.000 2.971 230 V HA 0.888 5.016 4.120 0.013 0.000 0.309 230 V C -0.471 175.674 176.094 0.085 0.000 1.130 230 V CA -0.928 61.431 62.300 0.099 0.000 0.964 230 V CB 1.687 33.617 31.823 0.179 0.000 1.029 230 V HN 0.181 nan 8.190 nan 0.000 0.427 231 S N 3.468 119.197 115.700 0.050 0.000 2.526 231 S HA 0.838 5.316 4.470 0.013 0.000 0.293 231 S C -0.888 173.715 174.600 0.006 0.000 1.092 231 S CA -0.713 57.504 58.200 0.028 0.000 0.980 231 S CB 1.938 65.136 63.200 -0.003 0.000 1.048 231 S HN 1.360 nan 8.310 nan 0.000 0.483 232 L N 2.648 123.875 121.223 0.007 0.000 2.317 232 L HA 0.712 5.060 4.340 0.013 0.000 0.281 232 L C -0.848 175.917 176.870 -0.175 0.000 1.024 232 L CA -0.652 54.137 54.840 -0.084 0.000 0.810 232 L CB 0.947 42.993 42.059 -0.022 0.000 1.240 232 L HN 0.722 nan 8.230 nan 0.000 0.427 233 R N 4.415 124.780 120.500 -0.225 0.000 2.628 233 R HA 0.421 4.769 4.340 0.013 0.000 0.288 233 R C -1.483 174.691 176.300 -0.209 0.000 0.980 233 R CA -0.667 55.331 56.100 -0.169 0.000 0.891 233 R CB 1.753 32.013 30.300 -0.067 0.000 1.188 233 R HN 0.403 nan 8.270 nan 0.000 0.450 234 F N 1.852 121.845 119.950 0.071 0.000 2.375 234 F HA 0.389 4.925 4.527 0.016 0.000 0.333 234 F C 1.067 176.872 175.800 0.009 0.000 1.104 234 F CA -0.362 57.679 58.000 0.068 0.000 1.149 234 F CB 0.676 39.760 39.000 0.141 0.000 1.190 234 F HN 0.164 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.344 121.223 0.201 0.000 2.949 235 L HA 0.000 4.348 4.340 0.013 0.000 0.249 235 L CA 0.000 54.891 54.840 0.084 0.000 0.813 235 L CB 0.000 42.094 42.059 0.059 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502