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 2hni_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 2.163 123.388 121.223 0.003 0.000 2.313 2 L HA 0.290 4.638 4.340 0.013 0.000 0.214 2 L C 1.384 178.277 176.870 0.039 0.000 1.119 2 L CA 1.242 56.095 54.840 0.021 0.000 0.809 2 L CB -0.535 41.552 42.059 0.046 0.000 0.933 2 L HN 0.799 nan 8.230 nan 0.000 0.449 3 G N 1.493 110.313 108.800 0.032 0.000 2.323 3 G HA2 -0.284 3.684 3.960 0.013 0.000 0.292 3 G HA3 -0.284 3.684 3.960 0.013 0.000 0.292 3 G C 0.194 175.119 174.900 0.042 0.000 1.040 3 G CA -0.064 45.055 45.100 0.032 0.000 0.942 3 G HN 0.239 nan 8.290 nan 0.000 0.506 4 L N -0.637 120.620 121.223 0.056 0.000 2.426 4 L HA 0.275 4.623 4.340 0.013 0.000 0.271 4 L C 1.196 178.090 176.870 0.040 0.000 1.169 4 L CA -0.122 54.753 54.840 0.058 0.000 0.836 4 L CB 0.671 42.778 42.059 0.080 0.000 1.112 4 L HN -0.009 nan 8.230 nan 0.000 0.465 5 K N 1.057 121.475 120.400 0.030 0.000 2.455 5 K HA 0.146 4.474 4.320 0.013 0.000 0.206 5 K C 0.458 177.072 176.600 0.024 0.000 1.027 5 K CA -0.060 56.242 56.287 0.025 0.000 1.113 5 K CB 0.293 32.805 32.500 0.020 0.000 0.850 5 K HN 0.733 nan 8.250 nan 0.000 0.503 6 T N -1.921 112.647 114.554 0.024 0.000 2.813 6 T HA 0.166 4.524 4.350 0.013 0.000 0.297 6 T C 1.380 176.102 174.700 0.037 0.000 1.036 6 T CA -0.230 61.885 62.100 0.026 0.000 1.044 6 T CB 1.311 70.188 68.868 0.016 0.000 0.993 6 T HN -0.100 nan 8.240 nan 0.000 0.535 7 S N 0.351 116.079 115.700 0.047 0.000 2.388 7 S HA 0.188 4.666 4.470 0.013 0.000 0.223 7 S C 1.562 176.203 174.600 0.070 0.000 1.034 7 S CA 0.328 58.561 58.200 0.055 0.000 0.963 7 S CB -0.317 62.918 63.200 0.057 0.000 0.827 7 S HN 0.709 nan 8.310 nan 0.000 0.481 8 I N -0.174 120.450 120.570 0.089 0.000 3.669 8 I HA 0.263 4.441 4.170 0.013 0.000 0.255 8 I C -0.265 175.888 176.117 0.061 0.000 1.144 8 I CA -0.034 61.328 61.300 0.102 0.000 1.447 8 I CB 0.186 38.300 38.000 0.191 0.000 1.622 8 I HN 0.019 nan 8.210 nan 0.000 0.435 9 I N 2.960 123.555 120.570 0.042 0.000 2.578 9 I HA 0.111 4.289 4.170 0.013 0.000 0.286 9 I C 1.000 177.115 176.117 -0.003 0.000 1.126 9 I CA 0.848 62.137 61.300 -0.017 0.000 1.380 9 I CB -0.006 37.956 38.000 -0.064 0.000 1.408 9 I HN 0.621 nan 8.210 nan 0.000 0.532 10 G N 5.210 114.024 108.800 0.023 0.000 2.148 10 G HA2 -0.229 3.738 3.960 0.013 0.000 0.203 10 G HA3 -0.229 3.738 3.960 0.013 0.000 0.203 10 G C 1.029 175.972 174.900 0.073 0.000 0.993 10 G CA -0.277 44.858 45.100 0.059 0.000 0.661 10 G HN 0.648 nan 8.290 nan 0.000 0.518 11 R N -0.365 120.173 120.500 0.062 0.000 2.152 11 R HA 0.054 4.402 4.340 0.013 0.000 0.232 11 R C 1.122 177.463 176.300 0.069 0.000 1.117 11 R CA 1.157 57.293 56.100 0.061 0.000 0.981 11 R CB 0.011 30.345 30.300 0.057 0.000 0.870 11 R HN 0.417 nan 8.270 nan 0.000 0.451 12 R N -0.388 120.161 120.500 0.082 0.000 2.651 12 R HA 0.455 4.803 4.340 0.013 0.000 0.278 12 R C -1.559 174.812 176.300 0.118 0.000 1.010 12 R CA -0.686 55.468 56.100 0.089 0.000 0.896 12 R CB 2.907 33.258 30.300 0.085 0.000 1.211 12 R HN -0.176 nan 8.270 nan 0.000 0.456 13 V N 3.864 123.850 119.914 0.120 0.000 2.686 13 V HA 0.488 4.616 4.120 0.013 0.000 0.306 13 V C -0.533 175.628 176.094 0.111 0.000 1.065 13 V CA -0.674 61.717 62.300 0.151 0.000 0.894 13 V CB 2.260 34.190 31.823 0.179 0.000 1.004 13 V HN 0.607 nan 8.190 nan 0.000 0.424 14 I N 5.121 125.772 120.570 0.135 0.000 2.355 14 I HA 0.403 4.581 4.170 0.013 0.000 0.288 14 I C -1.013 175.153 176.117 0.082 0.000 0.999 14 I CA -0.669 60.664 61.300 0.055 0.000 1.163 14 I CB 1.266 39.320 38.000 0.090 0.000 1.316 14 I HN 0.698 nan 8.210 nan 0.000 0.454 15 Y N 7.794 128.000 120.300 -0.156 0.000 2.361 15 Y HA 0.648 5.205 4.550 0.011 0.000 0.332 15 Y C -1.615 174.146 175.900 -0.231 0.000 1.101 15 Y CA -0.761 57.285 58.100 -0.090 0.000 1.137 15 Y CB 1.034 39.417 38.460 -0.128 0.000 1.207 15 Y HN 0.301 nan 8.280 nan 0.000 0.463 16 F N 4.053 123.407 119.950 -0.995 0.000 2.540 16 F HA 0.363 4.897 4.527 0.012 0.000 0.317 16 F C 0.968 176.147 175.800 -1.034 0.000 1.104 16 F CA -0.777 56.696 58.000 -0.879 0.000 0.913 16 F CB 2.309 41.016 39.000 -0.488 0.000 1.170 16 F HN 0.597 nan 8.300 nan 0.000 0.450 17 Q N 0.685 120.157 119.800 -0.547 0.000 2.119 17 Q HA -0.093 4.255 4.340 0.013 0.000 0.201 17 Q C 0.144 176.092 176.000 -0.087 0.000 0.972 17 Q CA 1.362 57.029 55.803 -0.228 0.000 0.847 17 Q CB 0.440 29.141 28.738 -0.063 0.000 0.903 17 Q HN 0.690 nan 8.270 nan 0.000 0.433 18 E N -0.523 119.640 120.200 -0.062 0.000 2.372 18 E HA 0.573 4.930 4.350 0.013 0.000 0.279 18 E C -1.856 174.694 176.600 -0.083 0.000 0.946 18 E CA -0.408 55.962 56.400 -0.051 0.000 0.769 18 E CB 1.815 31.494 29.700 -0.036 0.000 1.230 18 E HN 0.074 nan 8.360 nan 0.000 0.442 19 I N 1.970 122.439 120.570 -0.169 0.000 2.984 19 I HA 0.199 4.377 4.170 0.013 0.000 0.303 19 I C 1.078 177.071 176.117 -0.208 0.000 1.381 19 I CA -0.294 60.832 61.300 -0.291 0.000 0.988 19 I CB 2.241 39.844 38.000 -0.662 0.000 1.307 19 I HN 0.866 nan 8.210 nan 0.000 0.460 20 T N 0.991 115.443 114.554 -0.171 0.000 2.701 20 T HA -0.011 4.346 4.350 0.013 0.000 0.263 20 T C 0.669 175.303 174.700 -0.110 0.000 1.040 20 T CA 1.098 63.131 62.100 -0.112 0.000 1.147 20 T CB -0.196 68.631 68.868 -0.069 0.000 0.865 20 T HN 0.557 nan 8.240 nan 0.000 0.426 21 S N 0.110 115.741 115.700 -0.113 0.000 2.592 21 S HA 0.425 4.903 4.470 0.013 0.000 0.275 21 S C 0.840 175.381 174.600 -0.099 0.000 1.169 21 S CA 0.035 58.188 58.200 -0.079 0.000 0.958 21 S CB 1.454 64.676 63.200 0.036 0.000 1.095 21 S HN 0.521 nan 8.310 nan 0.000 0.471 22 T N 2.991 117.482 114.554 -0.104 0.000 2.788 22 T HA -0.089 4.268 4.350 0.013 0.000 0.268 22 T C 1.454 176.160 174.700 0.011 0.000 1.044 22 T CA 1.676 63.733 62.100 -0.072 0.000 1.139 22 T CB -0.689 68.172 68.868 -0.012 0.000 0.867 22 T HN 0.543 nan 8.240 nan 0.000 0.454 23 N N 1.251 119.939 118.700 -0.020 0.000 2.084 23 N HA -0.052 4.695 4.740 0.013 0.000 0.190 23 N C 2.069 177.581 175.510 0.002 0.000 1.030 23 N CA 1.198 54.235 53.050 -0.022 0.000 0.849 23 N CB -0.264 38.172 38.487 -0.086 0.000 1.012 23 N HN 0.402 nan 8.380 nan 0.000 0.423 24 E N -0.141 120.070 120.200 0.019 0.000 2.077 24 E HA -0.151 4.207 4.350 0.013 0.000 0.193 24 E C 1.783 178.388 176.600 0.008 0.000 0.989 24 E CA 0.564 56.976 56.400 0.019 0.000 0.800 24 E CB -0.509 29.213 29.700 0.035 0.000 0.746 24 E HN 0.401 nan 8.360 nan 0.000 0.452 25 F N 1.377 121.263 119.950 -0.106 0.000 2.134 25 F HA -0.152 4.383 4.527 0.013 0.000 0.299 25 F C 2.213 177.979 175.800 -0.057 0.000 1.097 25 F CA 1.488 59.426 58.000 -0.103 0.000 1.264 25 F CB -0.156 38.729 39.000 -0.192 0.000 1.001 25 F HN -0.007 nan 8.300 nan 0.000 0.479 26 A N -0.041 122.834 122.820 0.092 0.000 1.930 26 A HA -0.154 4.173 4.320 0.013 0.000 0.217 26 A C 2.204 179.740 177.584 -0.080 0.000 1.175 26 A CA 1.644 53.699 52.037 0.029 0.000 0.627 26 A CB -0.572 18.474 19.000 0.076 0.000 0.815 26 A HN 0.427 nan 8.150 nan 0.000 0.443 27 K N -0.909 119.443 120.400 -0.080 0.000 2.025 27 K HA -0.070 4.258 4.320 0.013 0.000 0.207 27 K C 2.083 178.586 176.600 -0.163 0.000 1.049 27 K CA 1.816 58.047 56.287 -0.094 0.000 0.933 27 K CB -0.285 32.177 32.500 -0.064 0.000 0.714 27 K HN 0.448 nan 8.250 nan 0.000 0.438 28 T N 0.772 115.195 114.554 -0.218 0.000 2.812 28 T HA -0.008 4.350 4.350 0.013 0.000 0.264 28 T C 0.910 175.343 174.700 -0.446 0.000 1.042 28 T CA 0.585 62.509 62.100 -0.294 0.000 1.140 28 T CB 0.045 68.756 68.868 -0.262 0.000 0.870 28 T HN 0.076 nan 8.240 nan 0.000 0.445 29 S N 0.697 116.079 115.700 -0.531 0.000 2.592 29 S HA 0.308 4.786 4.470 0.013 0.000 0.271 29 S C -0.748 173.625 174.600 -0.378 0.000 1.326 29 S CA -0.580 57.291 58.200 -0.549 0.000 1.024 29 S CB 0.152 62.897 63.200 -0.758 0.000 0.921 29 S HN 0.263 nan 8.310 nan 0.000 0.527 30 Y N 1.870 122.103 120.300 -0.112 0.000 2.539 30 Y HA 0.452 5.010 4.550 0.013 0.000 0.352 30 Y C 0.076 175.961 175.900 -0.024 0.000 1.004 30 Y CA -0.297 57.772 58.100 -0.051 0.000 1.278 30 Y CB -0.340 38.102 38.460 -0.030 0.000 1.136 30 Y HN 0.326 nan 8.280 nan 0.000 0.528 31 L N 2.973 124.269 121.223 0.121 0.000 2.422 31 L HA 0.449 4.797 4.340 0.013 0.000 0.264 31 L C -0.296 176.628 176.870 0.089 0.000 0.984 31 L CA -1.235 53.665 54.840 0.101 0.000 0.819 31 L CB 2.028 44.138 42.059 0.085 0.000 1.330 31 L HN 0.325 nan 8.230 nan 0.000 0.410 32 E N 1.642 121.892 120.200 0.084 0.000 2.383 32 E HA 0.061 4.419 4.350 0.013 0.000 0.264 32 E C -0.370 176.267 176.600 0.062 0.000 1.050 32 E CA -0.199 56.243 56.400 0.070 0.000 0.896 32 E CB 1.143 30.883 29.700 0.065 0.000 0.982 32 E HN 0.496 nan 8.360 nan 0.000 0.424 33 E N 0.068 120.303 120.200 0.058 0.000 2.442 33 E HA 0.054 4.411 4.350 0.013 0.000 0.262 33 E C 0.702 177.324 176.600 0.038 0.000 1.004 33 E CA 0.899 57.327 56.400 0.047 0.000 0.928 33 E CB 0.111 29.856 29.700 0.076 0.000 0.937 33 E HN 0.673 nan 8.360 nan 0.000 0.446 34 G N 3.156 111.952 108.800 -0.006 0.000 2.217 34 G HA2 -0.256 3.712 3.960 0.013 0.000 0.246 34 G HA3 -0.256 3.712 3.960 0.013 0.000 0.246 34 G C 0.336 175.249 174.900 0.021 0.000 0.990 34 G CA 0.239 45.334 45.100 -0.008 0.000 0.627 34 G HN 0.640 nan 8.290 nan 0.000 0.522 35 T N 1.477 116.059 114.554 0.046 0.000 2.888 35 T HA 0.450 4.807 4.350 0.013 0.000 0.301 35 T C 0.438 175.195 174.700 0.094 0.000 1.001 35 T CA 0.284 62.435 62.100 0.085 0.000 1.147 35 T CB 2.014 70.947 68.868 0.109 0.000 0.931 35 T HN 0.504 nan 8.240 nan 0.000 0.541 36 V N 5.428 125.420 119.914 0.131 0.000 2.435 36 V HA 0.398 4.526 4.120 0.013 0.000 0.290 36 V C -0.039 176.181 176.094 0.210 0.000 1.030 36 V CA -0.925 61.471 62.300 0.161 0.000 0.881 36 V CB 1.448 33.401 31.823 0.217 0.000 0.983 36 V HN 0.690 nan 8.190 nan 0.000 0.445 37 I N 5.403 126.096 120.570 0.205 0.000 2.339 37 I HA 0.534 4.711 4.170 0.013 0.000 0.290 37 I C -0.201 176.034 176.117 0.197 0.000 0.994 37 I CA -0.341 61.096 61.300 0.228 0.000 1.191 37 I CB 1.452 39.583 38.000 0.217 0.000 1.343 37 I HN 0.384 nan 8.210 nan 0.000 0.458 38 V N 5.972 126.022 119.914 0.228 0.000 2.841 38 V HA 0.937 5.065 4.120 0.013 0.000 0.310 38 V C -0.911 175.305 176.094 0.204 0.000 1.090 38 V CA -0.283 62.142 62.300 0.209 0.000 0.930 38 V CB 2.085 34.024 31.823 0.193 0.000 1.014 38 V HN 0.914 nan 8.190 nan 0.000 0.425 39 A N 3.620 126.549 122.820 0.181 0.000 2.539 39 A HA 0.648 4.975 4.320 0.013 0.000 0.296 39 A C 0.164 177.902 177.584 0.256 0.000 1.073 39 A CA -0.391 51.721 52.037 0.126 0.000 0.700 39 A CB 1.611 20.610 19.000 -0.002 0.000 1.296 39 A HN 0.780 nan 8.150 nan 0.000 0.405 40 D N 0.476 120.998 120.400 0.204 0.000 2.178 40 D HA -0.021 4.627 4.640 0.013 0.000 0.201 40 D C 0.388 176.905 176.300 0.362 0.000 0.980 40 D CA 1.900 56.056 54.000 0.260 0.000 0.842 40 D CB 0.134 41.054 40.800 0.200 0.000 0.948 40 D HN 0.682 nan 8.370 nan 0.000 0.472 41 K N -0.743 119.793 120.400 0.226 0.000 2.587 41 K HA 0.405 4.733 4.320 0.013 0.000 0.276 41 K C -1.316 175.205 176.600 -0.132 0.000 0.956 41 K CA -0.859 55.462 56.287 0.056 0.000 0.857 41 K CB 1.594 34.111 32.500 0.027 0.000 1.431 41 K HN -0.279 nan 8.250 nan 0.000 0.420 42 Q N 1.174 120.765 119.800 -0.349 0.000 2.316 42 Q HA 0.221 4.568 4.340 0.013 0.000 0.264 42 Q C 0.138 175.992 176.000 -0.244 0.000 0.987 42 Q CA -0.665 54.962 55.803 -0.294 0.000 0.852 42 Q CB 2.142 30.661 28.738 -0.365 0.000 1.287 42 Q HN 0.888 nan 8.270 nan 0.000 0.448 43 T N -0.986 113.470 114.554 -0.163 0.000 3.067 43 T HA 0.178 4.536 4.350 0.013 0.000 0.257 43 T C 0.900 175.531 174.700 -0.115 0.000 1.105 43 T CA 0.468 62.492 62.100 -0.126 0.000 1.104 43 T CB 0.184 68.996 68.868 -0.092 0.000 0.925 43 T HN 0.523 nan 8.240 nan 0.000 0.498 44 M N 1.770 121.304 119.600 -0.111 0.000 3.718 44 M HA 0.391 4.879 4.480 0.013 0.000 0.421 44 M C 0.447 176.748 176.300 0.003 0.000 1.795 44 M CA -0.681 54.573 55.300 -0.077 0.000 0.603 44 M CB 1.423 33.975 32.600 -0.080 0.000 1.428 44 M HN 0.306 nan 8.290 nan 0.000 0.514 45 G N 0.541 109.308 108.800 -0.054 0.000 2.572 45 G HA2 0.594 4.562 3.960 0.013 0.000 0.261 45 G HA3 0.594 4.562 3.960 0.013 0.000 0.261 45 G C -0.602 174.386 174.900 0.147 0.000 1.197 45 G CA 0.068 45.156 45.100 -0.019 0.000 0.870 45 G HN 0.673 nan 8.290 nan 0.000 0.548 46 H N -1.928 117.073 119.070 -0.115 0.000 2.951 46 H HA 0.538 5.101 4.556 0.013 0.000 0.292 46 H C -0.077 175.213 175.328 -0.063 0.000 1.412 46 H CA -0.416 55.582 56.048 -0.083 0.000 1.206 46 H CB 0.803 30.522 29.762 -0.071 0.000 1.862 46 H HN 0.960 nan 8.280 nan 0.000 0.502 47 G N 0.392 109.172 108.800 -0.034 0.000 3.135 47 G HA2 0.464 4.432 3.960 0.013 0.000 0.159 47 G HA3 0.464 4.432 3.960 0.013 0.000 0.159 47 G C -0.190 174.692 174.900 -0.030 0.000 1.244 47 G CA -1.200 43.848 45.100 -0.088 0.000 0.965 47 G HN 0.548 nan 8.290 nan 0.000 0.599 55 S N 5.503 120.863 115.700 -0.566 0.000 2.415 55 S HA 0.390 4.867 4.470 0.013 0.000 0.313 55 S C -2.345 171.887 174.600 -0.614 0.000 1.067 55 S CA -1.109 56.458 58.200 -1.054 0.000 1.099 55 S CB 0.673 62.497 63.200 -2.294 0.000 0.991 55 S HN 0.327 nan 8.310 nan 0.000 0.491 56 P HA 0.167 nan 4.420 nan 0.000 0.274 56 P C -0.308 177.202 177.300 0.350 0.000 1.246 56 P CA -0.551 62.613 63.100 0.107 0.000 0.795 56 P CB 0.515 32.276 31.700 0.102 0.000 1.006 57 E N -0.123 120.210 120.200 0.222 0.000 2.442 57 E HA 0.266 4.624 4.350 0.013 0.000 0.262 57 E C 1.149 177.857 176.600 0.180 0.000 1.004 57 E CA 1.061 57.593 56.400 0.220 0.000 0.928 57 E CB -0.391 29.383 29.700 0.123 0.000 0.937 57 E HN 0.806 nan 8.360 nan 0.000 0.446 58 G N 1.799 110.668 108.800 0.116 0.000 2.278 58 G HA2 -0.188 3.780 3.960 0.013 0.000 0.210 58 G HA3 -0.188 3.780 3.960 0.013 0.000 0.210 58 G C 0.484 175.327 174.900 -0.094 0.000 1.000 58 G CA -0.362 44.751 45.100 0.022 0.000 0.635 58 G HN 0.825 nan 8.290 nan 0.000 0.495 59 G N -0.586 108.122 108.800 -0.152 0.000 2.511 59 G HA2 0.681 4.649 3.960 0.013 0.000 0.316 59 G HA3 0.681 4.649 3.960 0.013 0.000 0.316 59 G C -0.780 173.381 174.900 -1.231 0.000 1.210 59 G CA -0.477 44.155 45.100 -0.780 0.000 0.969 59 G HN 0.931 nan 8.290 nan 0.000 0.492 60 L N 0.370 120.799 121.223 -1.322 0.000 2.295 60 L HA 0.595 4.942 4.340 0.013 0.000 0.281 60 L C -1.445 174.954 176.870 -0.785 0.000 1.018 60 L CA -1.206 53.157 54.840 -0.795 0.000 0.841 60 L CB 0.412 42.245 42.059 -0.376 0.000 1.218 60 L HN 0.513 nan 8.230 nan 0.000 0.424 61 W N 7.733 129.052 121.300 0.032 0.000 2.336 61 W HA 0.620 5.287 4.660 0.011 0.000 0.315 61 W C -0.897 175.640 176.519 0.029 0.000 1.016 61 W CA -0.949 56.400 57.345 0.007 0.000 1.318 61 W CB 0.975 30.424 29.460 -0.018 0.000 1.247 61 W HN 0.397 nan 8.180 nan 0.000 0.414 62 L N 0.570 121.915 121.223 0.204 0.000 2.479 62 L HA 0.936 5.283 4.340 0.013 0.000 0.255 62 L C -0.441 176.486 176.870 0.094 0.000 1.026 62 L CA -1.067 53.867 54.840 0.156 0.000 0.842 62 L CB 2.001 44.172 42.059 0.187 0.000 1.444 62 L HN 0.035 nan 8.230 nan 0.000 0.409 63 S N 0.984 116.735 115.700 0.085 0.000 2.549 63 S HA 0.856 5.333 4.470 0.013 0.000 0.280 63 S C -0.824 173.802 174.600 0.042 0.000 1.109 63 S CA -0.408 57.818 58.200 0.042 0.000 0.905 63 S CB 1.559 64.783 63.200 0.040 0.000 1.081 63 S HN 0.587 nan 8.310 nan 0.000 0.477 64 I N 1.856 122.420 120.570 -0.010 0.000 2.465 64 I HA 0.410 4.588 4.170 0.013 0.000 0.291 64 I C -0.769 175.312 176.117 -0.059 0.000 1.014 64 I CA -0.982 60.295 61.300 -0.037 0.000 1.093 64 I CB 1.921 39.860 38.000 -0.102 0.000 1.267 64 I HN 0.254 nan 8.210 nan 0.000 0.431 65 V N 7.266 127.159 119.914 -0.036 0.000 2.461 65 V HA 0.397 4.524 4.120 0.013 0.000 0.275 65 V C 0.062 176.106 176.094 -0.083 0.000 1.047 65 V CA -0.154 62.126 62.300 -0.034 0.000 0.955 65 V CB 1.002 32.832 31.823 0.012 0.000 0.988 65 V HN 0.448 nan 8.190 nan 0.000 0.471 66 L N 3.807 124.978 121.223 -0.086 0.000 2.371 66 L HA 0.628 4.976 4.340 0.013 0.000 0.262 66 L C 0.011 176.901 176.870 0.034 0.000 1.006 66 L CA -0.350 54.429 54.840 -0.102 0.000 0.818 66 L CB 2.325 44.241 42.059 -0.237 0.000 1.354 66 L HN 0.541 nan 8.230 nan 0.000 0.415 67 S N 2.226 118.002 115.700 0.126 0.000 2.407 67 S HA 0.335 4.812 4.470 0.013 0.000 0.166 67 S C -2.563 172.159 174.600 0.203 0.000 1.445 67 S CA -0.987 57.295 58.200 0.137 0.000 1.260 67 S CB 0.386 63.647 63.200 0.101 0.000 1.401 67 S HN 0.356 nan 8.310 nan 0.000 0.379 68 P HA 0.198 nan 4.420 nan 0.000 0.267 68 P C -0.748 176.643 177.300 0.152 0.000 1.209 68 P CA -0.279 62.992 63.100 0.284 0.000 0.763 68 P CB 0.554 32.518 31.700 0.440 0.000 0.816 69 K N 3.452 123.903 120.400 0.085 0.000 2.518 69 K HA 0.265 4.592 4.320 0.013 0.000 0.244 69 K C 0.412 177.012 176.600 0.000 0.000 1.232 69 K CA -0.424 55.888 56.287 0.041 0.000 1.189 69 K CB -0.098 32.417 32.500 0.025 0.000 1.737 69 K HN 0.372 nan 8.250 nan 0.000 0.333 70 V N -1.943 117.977 119.914 0.010 0.000 3.126 70 V HA 0.645 4.773 4.120 0.013 0.000 0.314 70 V C -2.655 173.433 176.094 -0.011 0.000 1.138 70 V CA -2.785 59.487 62.300 -0.047 0.000 1.034 70 V CB 1.395 33.139 31.823 -0.132 0.000 1.075 70 V HN 0.102 nan 8.190 nan 0.000 0.442 71 P HA 0.108 nan 4.420 nan 0.000 0.265 71 P C 0.610 177.927 177.300 0.028 0.000 1.187 71 P CA 0.232 63.329 63.100 -0.004 0.000 0.766 71 P CB 0.405 32.091 31.700 -0.022 0.000 0.820 72 Q N 2.979 122.803 119.800 0.040 0.000 2.248 72 Q HA -0.261 4.087 4.340 0.013 0.000 0.208 72 Q C 1.595 177.636 176.000 0.068 0.000 0.984 72 Q CA 1.814 57.649 55.803 0.054 0.000 0.875 72 Q CB -0.040 28.725 28.738 0.045 0.000 0.910 72 Q HN 0.475 nan 8.270 nan 0.000 0.433 73 K N -0.696 119.745 120.400 0.069 0.000 2.211 73 K HA -0.129 4.198 4.320 0.013 0.000 0.203 73 K C 1.049 177.702 176.600 0.089 0.000 1.050 73 K CA 1.568 57.915 56.287 0.100 0.000 0.945 73 K CB 0.065 32.636 32.500 0.120 0.000 0.732 73 K HN 0.152 nan 8.250 nan 0.000 0.451 74 D N 1.303 121.743 120.400 0.067 0.000 2.289 74 D HA 0.010 4.657 4.640 0.013 0.000 0.207 74 D C 1.994 178.447 176.300 0.254 0.000 0.966 74 D CA 0.494 54.565 54.000 0.118 0.000 0.868 74 D CB 0.069 40.878 40.800 0.015 0.000 0.943 74 D HN 0.206 nan 8.370 nan 0.000 0.514 75 L N 0.951 122.291 121.223 0.194 0.000 2.089 75 L HA -0.175 4.173 4.340 0.013 0.000 0.213 75 L C -0.500 176.446 176.870 0.126 0.000 1.079 75 L CA 1.393 56.343 54.840 0.182 0.000 0.758 75 L CB -1.707 40.419 42.059 0.112 0.000 0.891 75 L HN 0.014 nan 8.230 nan 0.000 0.433 76 P HA -0.142 nan 4.420 nan 0.000 0.228 76 P C 1.032 178.374 177.300 0.070 0.000 1.151 76 P CA 1.170 64.299 63.100 0.048 0.000 0.770 76 P CB 0.002 31.674 31.700 -0.045 0.000 0.786 77 K N -1.016 119.461 120.400 0.129 0.000 2.459 77 K HA 0.063 4.390 4.320 0.013 0.000 0.193 77 K C 1.557 178.109 176.600 -0.080 0.000 1.030 77 K CA 0.276 56.651 56.287 0.147 0.000 1.026 77 K CB -0.183 32.599 32.500 0.471 0.000 0.809 77 K HN 0.108 nan 8.250 nan 0.000 0.504 78 I N 0.854 121.326 120.570 -0.164 0.000 2.264 78 I HA -0.236 3.942 4.170 0.013 0.000 0.248 78 I C 2.286 178.249 176.117 -0.256 0.000 1.111 78 I CA 1.157 62.287 61.300 -0.284 0.000 1.382 78 I CB -0.956 36.936 38.000 -0.181 0.000 1.060 78 I HN -0.017 nan 8.210 nan 0.000 0.418 79 V N 0.960 120.678 119.914 -0.327 0.000 2.469 79 V HA -0.295 3.833 4.120 0.013 0.000 0.251 79 V C 2.427 178.352 176.094 -0.281 0.000 1.064 79 V CA 1.791 63.857 62.300 -0.389 0.000 1.066 79 V CB -0.495 30.936 31.823 -0.654 0.000 0.667 79 V HN 0.162 nan 8.190 nan 0.000 0.461 80 F N -0.184 119.694 119.950 -0.119 0.000 2.234 80 F HA -0.033 4.500 4.527 0.011 0.000 0.299 80 F C 2.102 177.857 175.800 -0.074 0.000 1.087 80 F CA 1.088 59.042 58.000 -0.077 0.000 1.340 80 F CB -0.943 38.057 39.000 0.000 0.000 1.031 80 F HN 0.138 nan 8.300 nan 0.000 0.500 81 L N -0.447 120.804 121.223 0.048 0.000 2.017 81 L HA -0.154 4.193 4.340 0.013 0.000 0.208 81 L C 2.783 179.642 176.870 -0.019 0.000 1.073 81 L CA 1.517 56.350 54.840 -0.011 0.000 0.745 81 L CB -1.449 40.538 42.059 -0.119 0.000 0.894 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 G N -0.504 108.261 108.800 -0.057 0.000 2.421 82 G HA2 -0.242 3.725 3.960 0.013 0.000 0.216 82 G HA3 -0.242 3.725 3.960 0.013 0.000 0.216 82 G C 1.774 176.655 174.900 -0.032 0.000 1.171 82 G CA 0.825 45.888 45.100 -0.061 0.000 0.775 82 G HN 0.465 nan 8.290 nan 0.000 0.543 83 A N 0.056 122.870 122.820 -0.009 0.000 1.877 83 A HA 0.056 4.384 4.320 0.013 0.000 0.216 83 A C 2.613 180.211 177.584 0.023 0.000 1.186 83 A CA 1.932 53.977 52.037 0.013 0.000 0.620 83 A CB -0.700 18.332 19.000 0.054 0.000 0.822 83 A HN 0.270 nan 8.150 nan 0.000 0.443 84 V N -0.081 119.858 119.914 0.042 0.000 2.358 84 V HA -0.159 3.969 4.120 0.013 0.000 0.246 84 V C 2.819 178.923 176.094 0.016 0.000 1.047 84 V CA 1.856 64.175 62.300 0.032 0.000 1.035 84 V CB -1.439 30.411 31.823 0.044 0.000 0.658 84 V HN 0.622 nan 8.190 nan 0.000 0.452 85 G N -0.167 108.637 108.800 0.007 0.000 2.440 85 G HA2 -0.224 3.744 3.960 0.013 0.000 0.218 85 G HA3 -0.224 3.744 3.960 0.013 0.000 0.218 85 G C 1.681 176.573 174.900 -0.013 0.000 1.154 85 G CA 1.314 46.410 45.100 -0.007 0.000 0.767 85 G HN 0.379 nan 8.290 nan 0.000 0.552 86 V N 0.408 120.310 119.914 -0.020 0.000 2.295 86 V HA -0.177 3.951 4.120 0.013 0.000 0.246 86 V C 3.046 179.134 176.094 -0.011 0.000 1.049 86 V CA 1.540 63.824 62.300 -0.027 0.000 1.024 86 V CB -0.452 31.351 31.823 -0.034 0.000 0.648 86 V HN 0.251 nan 8.190 nan 0.000 0.447 87 V N -0.009 119.904 119.914 -0.002 0.000 2.287 87 V HA -0.312 3.815 4.120 0.013 0.000 0.248 87 V C 2.437 178.541 176.094 0.017 0.000 1.053 87 V CA 2.288 64.591 62.300 0.005 0.000 1.027 87 V CB -0.717 31.110 31.823 0.007 0.000 0.646 87 V HN 0.643 nan 8.190 nan 0.000 0.447 88 E N -0.347 119.864 120.200 0.019 0.000 2.077 88 E HA -0.205 4.153 4.350 0.013 0.000 0.193 88 E C 2.297 178.928 176.600 0.051 0.000 0.989 88 E CA 1.814 58.230 56.400 0.027 0.000 0.800 88 E CB -0.337 29.375 29.700 0.020 0.000 0.746 88 E HN 0.563 nan 8.360 nan 0.000 0.452 89 T N 1.572 116.159 114.554 0.055 0.000 2.746 89 T HA -0.094 4.263 4.350 0.013 0.000 0.267 89 T C 1.951 176.762 174.700 0.186 0.000 1.039 89 T CA 0.733 62.902 62.100 0.116 0.000 1.142 89 T CB -0.135 68.764 68.868 0.052 0.000 0.866 89 T HN 0.078 nan 8.240 nan 0.000 0.444 90 L N 0.363 121.636 121.223 0.084 0.000 2.083 90 L HA -0.085 4.262 4.340 0.013 0.000 0.209 90 L C 2.603 179.550 176.870 0.127 0.000 1.083 90 L CA 1.360 56.250 54.840 0.083 0.000 0.752 90 L CB -0.409 41.660 42.059 0.016 0.000 0.899 90 L HN 0.213 nan 8.230 nan 0.000 0.433 91 K N -0.006 120.445 120.400 0.085 0.000 2.148 91 K HA -0.168 4.160 4.320 0.013 0.000 0.204 91 K C 1.929 178.566 176.600 0.061 0.000 1.050 91 K CA 1.139 57.461 56.287 0.059 0.000 0.942 91 K CB -0.040 32.478 32.500 0.030 0.000 0.724 91 K HN 0.350 nan 8.250 nan 0.000 0.446 92 E N -0.247 120.003 120.200 0.084 0.000 2.204 92 E HA -0.139 4.219 4.350 0.013 0.000 0.195 92 E C 0.804 177.338 176.600 -0.110 0.000 0.990 92 E CA 0.889 57.282 56.400 -0.012 0.000 0.821 92 E CB 0.027 29.723 29.700 -0.007 0.000 0.750 92 E HN 0.236 nan 8.360 nan 0.000 0.477 93 F N 0.182 120.122 119.950 -0.017 0.000 2.645 93 F HA 0.173 4.705 4.527 0.009 0.000 0.300 93 F C 0.589 176.380 175.800 -0.015 0.000 1.115 93 F CA -0.066 57.925 58.000 -0.016 0.000 1.355 93 F CB 0.394 39.383 39.000 -0.019 0.000 1.026 93 F HN -0.277 nan 8.300 nan 0.000 0.536 94 S N 0.850 116.609 115.700 0.100 0.000 3.698 94 S HA -0.209 4.269 4.470 0.013 0.000 0.338 94 S C 0.036 174.672 174.600 0.060 0.000 1.089 94 S CA 0.268 58.501 58.200 0.056 0.000 0.991 94 S CB -2.025 61.193 63.200 0.030 0.000 0.909 94 S HN 0.325 nan 8.310 nan 0.000 0.485 95 I N 1.208 121.821 120.570 0.072 0.000 2.404 95 I HA 0.280 4.457 4.170 0.013 0.000 0.293 95 I C 0.158 176.288 176.117 0.021 0.000 0.992 95 I CA -0.650 60.675 61.300 0.042 0.000 1.149 95 I CB 1.510 39.533 38.000 0.038 0.000 1.315 95 I HN -0.048 nan 8.210 nan 0.000 0.446 96 D N 5.928 126.330 120.400 0.003 0.000 2.551 96 D HA 0.188 4.836 4.640 0.013 0.000 0.223 96 D C 0.396 176.679 176.300 -0.028 0.000 1.144 96 D CA -0.017 53.976 54.000 -0.012 0.000 1.025 96 D CB 0.300 41.088 40.800 -0.020 0.000 1.085 96 D HN 0.630 nan 8.370 nan 0.000 0.506 97 G N 3.070 111.858 108.800 -0.019 0.000 2.403 97 G HA2 0.393 4.361 3.960 0.013 0.000 0.259 97 G HA3 0.393 4.361 3.960 0.013 0.000 0.259 97 G C -0.047 174.831 174.900 -0.036 0.000 1.244 97 G CA -0.638 44.446 45.100 -0.028 0.000 0.849 97 G HN 0.275 nan 8.290 nan 0.000 0.532 98 R N 1.775 122.243 120.500 -0.054 0.000 2.686 98 R HA 0.335 4.683 4.340 0.013 0.000 0.286 98 R C -0.459 175.830 176.300 -0.019 0.000 0.969 98 R CA -0.884 55.182 56.100 -0.056 0.000 0.898 98 R CB 2.235 32.458 30.300 -0.129 0.000 1.183 98 R HN 0.476 nan 8.270 nan 0.000 0.456 99 I N 2.363 122.945 120.570 0.021 0.000 2.416 99 I HA 0.151 4.329 4.170 0.013 0.000 0.288 99 I C 0.773 176.977 176.117 0.145 0.000 1.051 99 I CA -0.080 61.263 61.300 0.071 0.000 1.375 99 I CB 0.697 38.745 38.000 0.081 0.000 1.407 99 I HN 0.206 nan 8.210 nan 0.000 0.516 100 K N 7.608 128.113 120.400 0.175 0.000 2.292 100 K HA 0.123 4.450 4.320 0.013 0.000 0.270 100 K C -0.666 176.079 176.600 0.242 0.000 1.062 100 K CA -0.644 55.819 56.287 0.293 0.000 0.916 100 K CB 0.671 33.363 32.500 0.320 0.000 1.166 100 K HN 0.526 nan 8.250 nan 0.000 0.458 101 W N 7.927 129.291 121.300 0.106 0.000 2.391 101 W HA -0.030 4.637 4.660 0.011 0.000 0.339 101 W C -1.788 174.755 176.519 0.040 0.000 1.252 101 W CA -0.819 56.587 57.345 0.103 0.000 1.304 101 W CB 0.904 30.431 29.460 0.112 0.000 1.179 101 W HN 0.553 nan 8.180 nan 0.000 0.567 102 P HA 0.030 nan 4.420 nan 0.000 0.281 102 P C 0.038 177.039 177.300 -0.499 0.000 1.291 102 P CA 0.625 63.127 63.100 -0.996 0.000 0.906 102 P CB 0.633 31.154 31.700 -1.965 0.000 1.388 103 N N -0.859 117.614 118.700 -0.378 0.000 2.160 103 N HA 0.081 4.828 4.740 0.013 0.000 0.226 103 N C -0.579 174.854 175.510 -0.128 0.000 1.256 103 N CA -0.097 52.786 53.050 -0.278 0.000 0.890 103 N CB 0.161 38.429 38.487 -0.366 0.000 1.116 103 N HN -0.090 nan 8.380 nan 0.000 0.517 104 D N 0.653 121.017 120.400 -0.060 0.000 2.228 104 D HA 0.409 5.056 4.640 0.013 0.000 0.247 104 D C -0.509 175.807 176.300 0.026 0.000 0.995 104 D CA -0.437 53.560 54.000 -0.005 0.000 0.903 104 D CB 3.190 44.007 40.800 0.028 0.000 1.205 104 D HN -0.205 nan 8.370 nan 0.000 0.459 105 V N 2.119 122.044 119.914 0.020 0.000 2.444 105 V HA 0.408 4.536 4.120 0.013 0.000 0.294 105 V C 0.012 176.113 176.094 0.011 0.000 1.022 105 V CA -0.684 61.623 62.300 0.013 0.000 0.850 105 V CB 1.491 33.312 31.823 -0.004 0.000 0.992 105 V HN 0.307 nan 8.190 nan 0.000 0.426 106 L N 4.568 125.787 121.223 -0.007 0.000 2.319 106 L HA 0.820 5.168 4.340 0.013 0.000 0.267 106 L C -0.868 175.961 176.870 -0.068 0.000 1.011 106 L CA -1.112 53.713 54.840 -0.026 0.000 0.818 106 L CB 2.321 44.353 42.059 -0.045 0.000 1.316 106 L HN 0.310 nan 8.230 nan 0.000 0.432 107 V N 1.385 121.268 119.914 -0.053 0.000 2.482 107 V HA 0.310 4.437 4.120 0.013 0.000 0.295 107 V C -0.354 175.714 176.094 -0.043 0.000 1.026 107 V CA -0.684 61.583 62.300 -0.054 0.000 0.856 107 V CB 1.316 33.125 31.823 -0.024 0.000 1.001 107 V HN 0.877 nan 8.190 nan 0.000 0.424 108 N N 4.315 122.969 118.700 -0.076 0.000 2.735 108 N HA -0.255 4.493 4.740 0.013 0.000 0.248 108 N C 0.117 175.686 175.510 0.098 0.000 1.083 108 N CA 1.192 54.240 53.050 -0.002 0.000 0.703 108 N CB -1.203 37.305 38.487 0.034 0.000 1.005 108 N HN 0.964 nan 8.380 nan 0.000 0.550 109 Y N -3.106 117.165 120.300 -0.049 0.000 4.798 109 Y HA -0.316 4.238 4.550 0.006 0.000 0.237 109 Y C 0.521 176.428 175.900 0.012 0.000 1.017 109 Y CA 1.376 59.447 58.100 -0.049 0.000 2.010 109 Y CB -1.454 36.954 38.460 -0.087 0.000 1.582 109 Y HN 0.248 nan 8.280 nan 0.000 0.621 110 K N 0.564 121.026 120.400 0.104 0.000 2.244 110 K HA 0.766 5.094 4.320 0.013 0.000 0.260 110 K C 0.187 176.824 176.600 0.063 0.000 0.951 110 K CA -0.140 56.200 56.287 0.089 0.000 0.826 110 K CB 1.555 34.095 32.500 0.066 0.000 1.108 110 K HN 0.157 nan 8.250 nan 0.000 0.433 111 A N 3.268 126.131 122.820 0.073 0.000 2.524 111 A HA 0.088 4.415 4.320 0.013 0.000 0.250 111 A C 0.588 178.197 177.584 0.042 0.000 1.078 111 A CA 0.206 52.279 52.037 0.060 0.000 0.761 111 A CB -0.205 18.835 19.000 0.067 0.000 1.012 111 A HN 0.985 nan 8.150 nan 0.000 0.500 112 I N 0.771 121.356 120.570 0.026 0.000 4.456 112 I HA 0.488 4.665 4.170 0.013 0.000 0.329 112 I C 0.554 176.675 176.117 0.006 0.000 1.313 112 I CA 0.782 62.087 61.300 0.010 0.000 1.205 112 I CB 0.322 38.314 38.000 -0.013 0.000 1.179 112 I HN 0.741 nan 8.210 nan 0.000 0.419 113 A N -0.296 122.533 122.820 0.015 0.000 2.604 113 A HA 0.751 5.079 4.320 0.013 0.000 0.295 113 A C -0.827 176.767 177.584 0.017 0.000 1.067 113 A CA -0.102 51.944 52.037 0.014 0.000 0.683 113 A CB 1.040 20.028 19.000 -0.020 0.000 1.281 113 A HN 0.166 nan 8.150 nan 0.000 0.407 114 G N -0.521 108.292 108.800 0.021 0.000 2.620 114 G HA2 0.642 4.610 3.960 0.013 0.000 0.301 114 G HA3 0.642 4.610 3.960 0.013 0.000 0.301 114 G C -1.579 173.301 174.900 -0.034 0.000 1.347 114 G CA -0.544 44.550 45.100 -0.010 0.000 0.971 114 G HN 1.195 nan 8.290 nan 0.000 0.488 115 V N 1.438 121.302 119.914 -0.084 0.000 2.540 115 V HA 0.629 4.757 4.120 0.013 0.000 0.302 115 V C -0.877 175.127 176.094 -0.149 0.000 1.035 115 V CA -0.799 61.434 62.300 -0.112 0.000 0.873 115 V CB 1.615 33.355 31.823 -0.139 0.000 0.992 115 V HN 0.672 nan 8.190 nan 0.000 0.428 116 L N 6.317 127.460 121.223 -0.134 0.000 2.372 116 L HA 0.698 5.046 4.340 0.013 0.000 0.273 116 L C -0.740 176.054 176.870 -0.126 0.000 0.989 116 L CA -0.058 54.695 54.840 -0.144 0.000 0.841 116 L CB 1.770 43.734 42.059 -0.159 0.000 1.225 116 L HN 0.443 nan 8.230 nan 0.000 0.414 117 V N 4.866 124.707 119.914 -0.122 0.000 2.435 117 V HA 0.622 4.749 4.120 0.013 0.000 0.290 117 V C -0.155 175.909 176.094 -0.051 0.000 1.030 117 V CA -0.527 61.719 62.300 -0.089 0.000 0.881 117 V CB 1.606 33.374 31.823 -0.091 0.000 0.983 117 V HN 0.800 nan 8.190 nan 0.000 0.445 118 E N 2.110 122.284 120.200 -0.043 0.000 2.416 118 E HA 0.794 5.152 4.350 0.013 0.000 0.273 118 E C -0.318 176.272 176.600 -0.018 0.000 0.935 118 E CA -0.785 55.600 56.400 -0.024 0.000 0.784 118 E CB 2.568 32.251 29.700 -0.028 0.000 1.301 118 E HN 1.065 nan 8.360 nan 0.000 0.454 119 G N 1.440 110.235 108.800 -0.009 0.000 2.764 119 G HA2 -0.101 3.867 3.960 0.013 0.000 0.678 119 G HA3 -0.101 3.867 3.960 0.013 0.000 0.678 119 G C 0.013 174.916 174.900 0.006 0.000 1.341 119 G CA -0.206 44.891 45.100 -0.004 0.000 0.836 119 G HN 0.426 nan 8.290 nan 0.000 0.632 120 K N 1.361 121.766 120.400 0.008 0.000 2.118 120 K HA 0.438 4.766 4.320 0.013 0.000 0.214 120 K C 1.104 177.717 176.600 0.022 0.000 1.023 120 K CA 0.849 57.143 56.287 0.013 0.000 0.948 120 K CB -0.026 32.480 32.500 0.009 0.000 0.851 120 K HN 1.522 nan 8.250 nan 0.000 0.455 121 G N 1.681 110.496 108.800 0.024 0.000 2.557 121 G HA2 0.375 4.343 3.960 0.013 0.000 0.310 121 G HA3 0.375 4.343 3.960 0.013 0.000 0.310 121 G C -0.605 174.317 174.900 0.037 0.000 1.328 121 G CA 0.222 45.340 45.100 0.031 0.000 0.945 121 G HN 0.615 nan 8.290 nan 0.000 0.494 122 D N 0.668 121.097 120.400 0.048 0.000 2.946 122 D HA -0.233 4.414 4.640 0.013 0.000 0.202 122 D C 0.300 176.633 176.300 0.054 0.000 1.068 122 D CA 2.110 56.143 54.000 0.055 0.000 1.011 122 D CB -1.186 39.643 40.800 0.047 0.000 1.105 122 D HN 0.671 nan 8.370 nan 0.000 0.425 123 K N 0.433 120.858 120.400 0.042 0.000 2.656 123 K HA 0.442 4.770 4.320 0.013 0.000 0.241 123 K C -1.375 175.236 176.600 0.018 0.000 0.967 123 K CA -0.946 55.361 56.287 0.032 0.000 0.946 123 K CB 0.725 33.239 32.500 0.024 0.000 1.164 123 K HN 0.148 nan 8.250 nan 0.000 0.459 124 I N 4.410 124.990 120.570 0.017 0.000 2.404 124 I HA 0.328 4.505 4.170 0.013 0.000 0.293 124 I C -0.281 175.817 176.117 -0.030 0.000 0.992 124 I CA -1.046 60.253 61.300 -0.001 0.000 1.149 124 I CB 1.672 39.679 38.000 0.013 0.000 1.315 124 I HN 0.304 nan 8.210 nan 0.000 0.446 125 V N 6.849 126.740 119.914 -0.037 0.000 2.370 125 V HA 0.305 4.433 4.120 0.013 0.000 0.283 125 V C -0.235 175.820 176.094 -0.066 0.000 1.023 125 V CA -0.735 61.537 62.300 -0.047 0.000 0.857 125 V CB 2.023 33.825 31.823 -0.035 0.000 0.985 125 V HN 0.446 nan 8.190 nan 0.000 0.443 126 L N 5.942 127.115 121.223 -0.083 0.000 2.264 126 L HA 0.798 5.146 4.340 0.013 0.000 0.287 126 L C 0.494 177.320 176.870 -0.074 0.000 1.039 126 L CA 0.191 54.972 54.840 -0.098 0.000 0.829 126 L CB 0.685 42.664 42.059 -0.132 0.000 1.211 126 L HN 0.640 nan 8.230 nan 0.000 0.427 127 G N 6.072 114.827 108.800 -0.074 0.000 2.356 127 G HA2 0.656 4.624 3.960 0.013 0.000 0.322 127 G HA3 0.656 4.624 3.960 0.013 0.000 0.322 127 G C -0.896 173.978 174.900 -0.043 0.000 1.125 127 G CA -0.448 44.622 45.100 -0.051 0.000 0.885 127 G HN 0.596 nan 8.290 nan 0.000 0.467 128 I N 1.069 121.639 120.570 -0.001 0.000 2.569 128 I HA 0.525 4.703 4.170 0.013 0.000 0.290 128 I C 0.191 176.361 176.117 0.088 0.000 1.088 128 I CA -0.883 60.423 61.300 0.010 0.000 1.047 128 I CB 2.767 40.755 38.000 -0.021 0.000 1.237 128 I HN 0.608 nan 8.210 nan 0.000 0.421 129 G N 5.932 114.806 108.800 0.123 0.000 2.626 129 G HA2 0.658 4.626 3.960 0.013 0.000 0.304 129 G HA3 0.658 4.626 3.960 0.013 0.000 0.304 129 G C -1.806 173.152 174.900 0.096 0.000 1.385 129 G CA -0.362 44.922 45.100 0.308 0.000 0.957 129 G HN 0.368 nan 8.290 nan 0.000 0.504 130 L N 2.089 123.207 121.223 -0.176 0.000 2.381 130 L HA 0.544 4.892 4.340 0.013 0.000 0.274 130 L C -0.960 175.697 176.870 -0.356 0.000 0.988 130 L CA -1.087 53.629 54.840 -0.207 0.000 0.824 130 L CB 1.809 43.745 42.059 -0.205 0.000 1.263 130 L HN 0.352 nan 8.230 nan 0.000 0.410 131 N N 4.107 122.711 118.700 -0.160 0.000 2.405 131 N HA 0.221 4.968 4.740 0.013 0.000 0.260 131 N C 0.430 175.843 175.510 -0.162 0.000 1.152 131 N CA -0.044 52.933 53.050 -0.122 0.000 0.948 131 N CB 1.779 40.272 38.487 0.009 0.000 1.111 131 N HN 0.557 nan 8.380 nan 0.000 0.485 132 V N 2.399 122.188 119.914 -0.208 0.000 2.988 132 V HA 0.097 4.224 4.120 0.013 0.000 0.223 132 V C 1.220 177.246 176.094 -0.113 0.000 1.144 132 V CA 0.530 62.717 62.300 -0.188 0.000 1.242 132 V CB 0.021 31.700 31.823 -0.240 0.000 1.073 132 V HN 0.570 nan 8.190 nan 0.000 0.508 133 N N 0.945 119.591 118.700 -0.091 0.000 2.184 133 N HA 0.101 4.849 4.740 0.013 0.000 0.206 133 N C 0.061 175.570 175.510 -0.001 0.000 1.151 133 N CA -0.087 52.939 53.050 -0.040 0.000 0.878 133 N CB 0.111 38.577 38.487 -0.035 0.000 1.014 133 N HN 0.636 nan 8.380 nan 0.000 0.512 134 N N 1.161 119.872 118.700 0.018 0.000 2.424 134 N HA 0.066 4.814 4.740 0.013 0.000 0.257 134 N C -0.091 175.463 175.510 0.073 0.000 1.250 134 N CA 0.079 53.178 53.050 0.082 0.000 0.946 134 N CB 1.352 39.955 38.487 0.194 0.000 1.175 134 N HN -0.119 nan 8.380 nan 0.000 0.477 135 K N -0.147 120.299 120.400 0.076 0.000 2.295 135 K HA 0.296 4.624 4.320 0.013 0.000 0.270 135 K C 0.055 176.699 176.600 0.073 0.000 1.011 135 K CA -0.623 55.699 56.287 0.058 0.000 0.953 135 K CB 0.951 33.478 32.500 0.045 0.000 0.956 135 K HN 0.567 nan 8.250 nan 0.000 0.477 136 V N -0.863 119.086 119.914 0.058 0.000 3.102 136 V HA 0.579 4.707 4.120 0.013 0.000 0.312 136 V C -2.554 173.566 176.094 0.045 0.000 1.135 136 V CA -2.167 60.172 62.300 0.064 0.000 1.022 136 V CB 1.140 33.002 31.823 0.064 0.000 1.056 136 V HN 0.637 nan 8.190 nan 0.000 0.436 137 P HA 0.314 nan 4.420 nan 0.000 0.274 137 P C -0.733 176.587 177.300 0.032 0.000 1.256 137 P CA -0.401 62.718 63.100 0.031 0.000 0.795 137 P CB 0.168 31.885 31.700 0.028 0.000 1.038 138 N N 0.193 118.909 118.700 0.027 0.000 2.492 138 N HA 0.254 5.002 4.740 0.013 0.000 0.260 138 N C 1.277 176.807 175.510 0.035 0.000 1.215 138 N CA 0.661 53.728 53.050 0.028 0.000 0.923 138 N CB 0.361 38.861 38.487 0.023 0.000 1.092 138 N HN 0.809 nan 8.380 nan 0.000 0.448 139 G N -0.812 108.012 108.800 0.039 0.000 2.258 139 G HA2 -0.216 3.751 3.960 0.013 0.000 0.233 139 G HA3 -0.216 3.751 3.960 0.013 0.000 0.233 139 G C 0.115 175.050 174.900 0.057 0.000 1.006 139 G CA 0.251 45.381 45.100 0.050 0.000 0.620 139 G HN 0.967 nan 8.290 nan 0.000 0.511 140 A N -0.936 121.914 122.820 0.050 0.000 2.261 140 A HA 0.964 5.291 4.320 0.013 0.000 0.323 140 A C 0.275 177.885 177.584 0.043 0.000 1.107 140 A CA 0.865 52.933 52.037 0.052 0.000 0.883 140 A CB 1.647 20.680 19.000 0.054 0.000 1.251 140 A HN 1.301 nan 8.150 nan 0.000 0.502 141 T N -1.434 113.142 114.554 0.037 0.000 2.696 141 T HA 0.722 5.080 4.350 0.013 0.000 0.291 141 T C -0.653 174.056 174.700 0.015 0.000 1.095 141 T CA 0.266 62.381 62.100 0.025 0.000 1.026 141 T CB 1.227 70.107 68.868 0.020 0.000 1.390 141 T HN 1.901 nan 8.240 nan 0.000 0.513 142 S N 0.032 115.733 115.700 0.000 0.000 2.638 142 S HA 0.456 4.934 4.470 0.013 0.000 0.274 142 S C 1.060 175.638 174.600 -0.038 0.000 1.157 142 S CA -0.862 57.325 58.200 -0.022 0.000 0.826 142 S CB 1.093 64.283 63.200 -0.016 0.000 1.139 142 S HN 0.716 nan 8.310 nan 0.000 0.474 143 M N 1.088 120.644 119.600 -0.073 0.000 2.159 143 M HA -0.036 4.451 4.480 0.013 0.000 0.263 143 M C 2.254 178.525 176.300 -0.049 0.000 1.063 143 M CA 1.635 56.885 55.300 -0.083 0.000 1.110 143 M CB -0.500 31.999 32.600 -0.170 0.000 1.374 143 M HN 0.865 nan 8.290 nan 0.000 0.411 144 K N 1.169 121.542 120.400 -0.046 0.000 2.025 144 K HA -0.120 4.207 4.320 0.013 0.000 0.207 144 K C 1.775 178.371 176.600 -0.006 0.000 1.049 144 K CA 1.190 57.464 56.287 -0.022 0.000 0.933 144 K CB -0.086 32.401 32.500 -0.020 0.000 0.714 144 K HN 0.288 nan 8.250 nan 0.000 0.438 145 L N 0.918 122.138 121.223 -0.005 0.000 2.083 145 L HA -0.158 4.190 4.340 0.013 0.000 0.209 145 L C 2.405 179.278 176.870 0.006 0.000 1.083 145 L CA 0.976 55.818 54.840 0.004 0.000 0.752 145 L CB -0.304 41.760 42.059 0.007 0.000 0.899 145 L HN 0.228 nan 8.230 nan 0.000 0.433 146 E N 0.103 120.304 120.200 0.002 0.000 2.107 146 E HA -0.083 4.275 4.350 0.013 0.000 0.191 146 E C 2.209 178.818 176.600 0.014 0.000 0.982 146 E CA 1.025 57.429 56.400 0.007 0.000 0.809 146 E CB -0.010 29.691 29.700 0.003 0.000 0.756 146 E HN 0.494 nan 8.360 nan 0.000 0.459 147 L N -0.606 120.627 121.223 0.016 0.000 2.567 147 L HA 0.180 4.527 4.340 0.013 0.000 0.225 147 L C 1.365 178.248 176.870 0.022 0.000 1.119 147 L CA 0.443 55.300 54.840 0.028 0.000 0.871 147 L CB -0.031 42.055 42.059 0.046 0.000 1.036 147 L HN 0.219 nan 8.230 nan 0.000 0.459 148 G N 0.746 109.555 108.800 0.015 0.000 2.162 148 G HA2 -0.289 3.678 3.960 0.013 0.000 0.260 148 G HA3 -0.289 3.678 3.960 0.013 0.000 0.260 148 G C 0.212 175.120 174.900 0.013 0.000 0.976 148 G CA 0.397 45.505 45.100 0.013 0.000 0.655 148 G HN 0.528 nan 8.290 nan 0.000 0.533 149 S N -1.668 114.041 115.700 0.014 0.000 2.567 149 S HA 0.615 5.093 4.470 0.013 0.000 0.270 149 S C -0.678 173.928 174.600 0.011 0.000 1.152 149 S CA -0.094 58.115 58.200 0.014 0.000 0.835 149 S CB 2.034 65.246 63.200 0.019 0.000 1.115 149 S HN 0.739 nan 8.310 nan 0.000 0.459 150 E N 0.212 120.417 120.200 0.008 0.000 2.437 150 E HA 0.408 4.766 4.350 0.013 0.000 0.263 150 E C -1.043 175.561 176.600 0.006 0.000 1.030 150 E CA -0.178 56.222 56.400 -0.000 0.000 0.934 150 E CB 0.531 30.231 29.700 0.001 0.000 0.943 150 E HN 0.521 nan 8.360 nan 0.000 0.444 151 V N 6.032 125.936 119.914 -0.015 0.000 2.487 151 V HA 0.292 4.420 4.120 0.013 0.000 0.298 151 V C -2.266 173.818 176.094 -0.017 0.000 1.028 151 V CA -2.038 60.257 62.300 -0.007 0.000 0.860 151 V CB 1.615 33.383 31.823 -0.091 0.000 0.991 151 V HN 0.767 nan 8.190 nan 0.000 0.427 152 P HA 0.009 nan 4.420 nan 0.000 0.256 152 P C 0.714 178.012 177.300 -0.003 0.000 1.189 152 P CA 0.036 63.152 63.100 0.026 0.000 0.808 152 P CB 0.441 32.183 31.700 0.069 0.000 0.793 153 L N 5.310 126.509 121.223 -0.041 0.000 2.043 153 L HA -0.188 4.160 4.340 0.013 0.000 0.212 153 L C 1.785 178.648 176.870 -0.012 0.000 1.075 153 L CA 1.846 56.646 54.840 -0.066 0.000 0.752 153 L CB -1.236 40.773 42.059 -0.083 0.000 0.891 153 L HN 0.281 nan 8.230 nan 0.000 0.432 154 L N -1.379 119.843 121.223 -0.002 0.000 2.083 154 L HA -0.155 4.192 4.340 0.013 0.000 0.209 154 L C 2.434 179.388 176.870 0.140 0.000 1.083 154 L CA 1.920 56.784 54.840 0.040 0.000 0.752 154 L CB -0.758 41.294 42.059 -0.012 0.000 0.899 154 L HN 0.255 nan 8.230 nan 0.000 0.433 155 S N -1.164 114.612 115.700 0.127 0.000 2.383 155 S HA -0.132 4.346 4.470 0.013 0.000 0.227 155 S C 1.939 176.687 174.600 0.247 0.000 1.026 155 S CA 1.346 59.669 58.200 0.204 0.000 0.981 155 S CB -0.378 62.986 63.200 0.274 0.000 0.818 155 S HN 0.359 nan 8.310 nan 0.000 0.472 156 V N 1.271 121.248 119.914 0.104 0.000 2.427 156 V HA -0.143 3.985 4.120 0.013 0.000 0.248 156 V C 1.842 177.963 176.094 0.044 0.000 1.051 156 V CA 1.671 63.939 62.300 -0.053 0.000 1.048 156 V CB -0.751 30.907 31.823 -0.276 0.000 0.666 156 V HN 0.498 nan 8.190 nan 0.000 0.456 157 F N 1.400 121.320 119.950 -0.051 0.000 2.075 157 F HA -0.184 4.349 4.527 0.010 0.000 0.297 157 F C 2.614 178.414 175.800 0.000 0.000 1.113 157 F CA 1.822 59.800 58.000 -0.036 0.000 1.218 157 F CB -0.275 38.702 39.000 -0.037 0.000 0.984 157 F HN -0.057 nan 8.300 nan 0.000 0.472 158 R N -0.306 120.279 120.500 0.141 0.000 2.083 158 R HA -0.193 4.154 4.340 0.013 0.000 0.237 158 R C 2.631 178.905 176.300 -0.044 0.000 1.137 158 R CA 1.628 57.748 56.100 0.033 0.000 0.951 158 R CB -0.997 29.375 30.300 0.120 0.000 0.851 158 R HN 0.371 nan 8.270 nan 0.000 0.434 159 S N 0.853 116.575 115.700 0.037 0.000 2.353 159 S HA -0.148 4.329 4.470 0.013 0.000 0.222 159 S C 1.924 176.509 174.600 -0.025 0.000 1.035 159 S CA 1.226 59.457 58.200 0.052 0.000 1.025 159 S CB -0.223 63.105 63.200 0.213 0.000 0.902 159 S HN 0.234 nan 8.310 nan 0.000 0.440 160 L N 1.811 122.987 121.223 -0.077 0.000 2.017 160 L HA 0.009 4.356 4.340 0.013 0.000 0.208 160 L C 2.137 178.898 176.870 -0.182 0.000 1.073 160 L CA 1.714 56.480 54.840 -0.122 0.000 0.745 160 L CB -0.806 41.164 42.059 -0.147 0.000 0.894 160 L HN 0.335 nan 8.230 nan 0.000 0.432 161 I N -0.557 119.815 120.570 -0.330 0.000 2.208 161 I HA -0.281 3.897 4.170 0.013 0.000 0.245 161 I C 2.371 178.390 176.117 -0.162 0.000 1.097 161 I CA 1.679 62.782 61.300 -0.328 0.000 1.363 161 I CB -1.881 35.789 38.000 -0.550 0.000 1.051 161 I HN 0.308 nan 8.210 nan 0.000 0.413 162 T N 1.363 115.845 114.554 -0.121 0.000 2.746 162 T HA -0.123 4.234 4.350 0.013 0.000 0.267 162 T C 1.761 176.443 174.700 -0.029 0.000 1.039 162 T CA 1.315 63.383 62.100 -0.053 0.000 1.142 162 T CB -0.192 68.657 68.868 -0.031 0.000 0.866 162 T HN 0.286 nan 8.240 nan 0.000 0.444 163 N N 1.275 119.956 118.700 -0.032 0.000 2.084 163 N HA 0.025 4.773 4.740 0.013 0.000 0.190 163 N C 1.921 177.430 175.510 -0.002 0.000 1.030 163 N CA 0.904 53.948 53.050 -0.010 0.000 0.849 163 N CB -0.527 37.955 38.487 -0.009 0.000 1.012 163 N HN 0.341 nan 8.380 nan 0.000 0.423 164 L N 0.628 121.835 121.223 -0.027 0.000 2.083 164 L HA -0.173 4.175 4.340 0.013 0.000 0.209 164 L C 2.085 178.981 176.870 0.042 0.000 1.083 164 L CA 1.170 56.002 54.840 -0.013 0.000 0.752 164 L CB -0.444 41.574 42.059 -0.069 0.000 0.899 164 L HN 0.091 nan 8.230 nan 0.000 0.433 165 D N 0.109 120.525 120.400 0.027 0.000 2.097 165 D HA -0.238 4.410 4.640 0.013 0.000 0.195 165 D C 2.330 178.698 176.300 0.113 0.000 0.989 165 D CA 1.285 55.334 54.000 0.082 0.000 0.827 165 D CB 0.066 40.889 40.800 0.040 0.000 0.966 165 D HN 0.050 nan 8.370 nan 0.000 0.456 166 R N -0.276 120.265 120.500 0.068 0.000 2.073 166 R HA -0.090 4.257 4.340 0.013 0.000 0.234 166 R C 2.483 178.832 176.300 0.082 0.000 1.134 166 R CA 1.149 57.286 56.100 0.062 0.000 0.952 166 R CB -0.363 29.959 30.300 0.038 0.000 0.850 166 R HN 0.259 nan 8.270 nan 0.000 0.433 167 L N -0.428 120.849 121.223 0.090 0.000 2.046 167 L HA -0.209 4.139 4.340 0.013 0.000 0.208 167 L C 2.448 179.423 176.870 0.174 0.000 1.077 167 L CA 1.305 56.211 54.840 0.110 0.000 0.747 167 L CB -0.612 41.498 42.059 0.084 0.000 0.896 167 L HN 0.275 nan 8.230 nan 0.000 0.432 168 Y N 0.502 120.831 120.300 0.049 0.000 2.200 168 Y HA -0.207 4.350 4.550 0.013 0.000 0.290 168 Y C 2.289 178.281 175.900 0.154 0.000 1.137 168 Y CA 1.306 59.456 58.100 0.082 0.000 1.163 168 Y CB -0.190 38.287 38.460 0.028 0.000 0.988 168 Y HN 0.002 nan 8.280 nan 0.000 0.518 169 L N -0.069 121.179 121.223 0.042 0.000 2.046 169 L HA -0.247 4.101 4.340 0.013 0.000 0.208 169 L C 2.245 179.087 176.870 -0.046 0.000 1.077 169 L CA 1.875 56.686 54.840 -0.048 0.000 0.747 169 L CB -0.633 41.440 42.059 0.023 0.000 0.896 169 L HN 0.238 nan 8.230 nan 0.000 0.432 170 N N -0.041 118.671 118.700 0.020 0.000 2.244 170 N HA -0.232 4.516 4.740 0.013 0.000 0.183 170 N C 1.712 177.239 175.510 0.028 0.000 1.016 170 N CA 0.881 53.943 53.050 0.021 0.000 0.866 170 N CB -0.141 38.374 38.487 0.046 0.000 0.980 170 N HN 0.252 nan 8.380 nan 0.000 0.430 171 F N 0.784 120.679 119.950 -0.092 0.000 2.186 171 F HA 0.019 4.554 4.527 0.014 0.000 0.299 171 F C 1.649 177.361 175.800 -0.147 0.000 1.090 171 F CA 1.039 58.987 58.000 -0.087 0.000 1.307 171 F CB -0.136 38.839 39.000 -0.042 0.000 1.019 171 F HN 0.038 nan 8.300 nan 0.000 0.489 172 L N -0.055 121.039 121.223 -0.215 0.000 2.131 172 L HA -0.207 4.141 4.340 0.013 0.000 0.210 172 L C 2.339 179.058 176.870 -0.252 0.000 1.092 172 L CA 1.494 56.157 54.840 -0.295 0.000 0.759 172 L CB -0.608 41.291 42.059 -0.267 0.000 0.903 172 L HN 0.119 nan 8.230 nan 0.000 0.435 173 K N -0.087 120.203 120.400 -0.184 0.000 2.005 173 K HA 0.037 4.365 4.320 0.013 0.000 0.206 173 K C 0.311 176.816 176.600 -0.159 0.000 1.044 173 K CA 0.780 56.984 56.287 -0.137 0.000 0.942 173 K CB 0.197 32.647 32.500 -0.084 0.000 0.727 173 K HN 0.259 nan 8.250 nan 0.000 0.439 174 N N 1.034 119.639 118.700 -0.159 0.000 2.682 174 N HA 0.160 4.908 4.740 0.013 0.000 0.252 174 N C -2.608 172.785 175.510 -0.194 0.000 1.081 174 N CA -1.141 51.819 53.050 -0.150 0.000 0.844 174 N CB 1.713 40.154 38.487 -0.076 0.000 1.167 174 N HN -0.124 nan 8.380 nan 0.000 0.523 175 P HA -0.020 nan 4.420 nan 0.000 0.221 175 P C 1.243 178.508 177.300 -0.058 0.000 1.145 175 P CA 1.133 63.933 63.100 -0.501 0.000 0.795 175 P CB 0.370 31.692 31.700 -0.630 0.000 0.775 176 M N -1.906 117.660 119.600 -0.057 0.000 2.514 176 M HA -0.038 4.450 4.480 0.013 0.000 0.258 176 M C 0.961 177.283 176.300 0.038 0.000 1.119 176 M CA 0.980 56.281 55.300 0.001 0.000 1.111 176 M CB -0.383 32.191 32.600 -0.045 0.000 1.390 176 M HN -0.153 nan 8.290 nan 0.000 0.475 177 D N 1.126 121.549 120.400 0.038 0.000 2.182 177 D HA -0.171 4.477 4.640 0.013 0.000 0.201 177 D C 1.613 177.957 176.300 0.073 0.000 0.986 177 D CA 1.025 55.053 54.000 0.045 0.000 0.847 177 D CB -0.147 40.677 40.800 0.040 0.000 0.942 177 D HN 0.235 nan 8.370 nan 0.000 0.467 178 I N 0.386 121.038 120.570 0.136 0.000 2.361 178 I HA -0.173 4.005 4.170 0.013 0.000 0.251 178 I C 1.782 177.936 176.117 0.061 0.000 1.133 178 I CA 0.996 62.380 61.300 0.139 0.000 1.413 178 I CB -0.137 38.011 38.000 0.247 0.000 1.073 178 I HN 0.015 nan 8.210 nan 0.000 0.424 179 L N 0.373 121.626 121.223 0.050 0.000 2.079 179 L HA -0.244 4.104 4.340 0.013 0.000 0.210 179 L C 2.213 179.054 176.870 -0.049 0.000 1.081 179 L CA 1.284 56.100 54.840 -0.040 0.000 0.752 179 L CB -1.021 41.041 42.059 0.005 0.000 0.896 179 L HN 0.343 nan 8.230 nan 0.000 0.433 180 N N 0.198 118.891 118.700 -0.010 0.000 2.142 180 N HA -0.118 4.630 4.740 0.013 0.000 0.186 180 N C 1.980 177.482 175.510 -0.014 0.000 1.023 180 N CA 1.145 54.190 53.050 -0.009 0.000 0.852 180 N CB -0.239 38.250 38.487 0.003 0.000 0.998 180 N HN 0.329 nan 8.380 nan 0.000 0.424 181 L N 0.563 121.783 121.223 -0.005 0.000 2.046 181 L HA -0.104 4.243 4.340 0.013 0.000 0.208 181 L C 2.285 179.143 176.870 -0.021 0.000 1.077 181 L CA 0.719 55.557 54.840 -0.002 0.000 0.747 181 L CB -0.474 41.595 42.059 0.017 0.000 0.896 181 L HN -0.045 nan 8.230 nan 0.000 0.432 182 V N -0.079 119.798 119.914 -0.060 0.000 2.261 182 V HA -0.320 3.807 4.120 0.013 0.000 0.246 182 V C 2.684 178.736 176.094 -0.069 0.000 1.047 182 V CA 1.995 64.230 62.300 -0.107 0.000 1.015 182 V CB -0.646 30.976 31.823 -0.335 0.000 0.642 182 V HN 0.450 nan 8.190 nan 0.000 0.446 183 R N 0.142 120.601 120.500 -0.069 0.000 2.103 183 R HA -0.216 4.132 4.340 0.013 0.000 0.242 183 R C 1.950 178.243 176.300 -0.012 0.000 1.142 183 R CA 2.205 58.286 56.100 -0.032 0.000 0.960 183 R CB -0.387 29.898 30.300 -0.027 0.000 0.858 183 R HN 0.545 nan 8.270 nan 0.000 0.439 184 D N -0.277 120.116 120.400 -0.012 0.000 2.312 184 D HA -0.081 4.567 4.640 0.013 0.000 0.211 184 D C 0.553 176.852 176.300 -0.003 0.000 0.964 184 D CA 0.838 54.836 54.000 -0.005 0.000 0.877 184 D CB -0.039 40.759 40.800 -0.003 0.000 0.924 184 D HN 0.317 nan 8.370 nan 0.000 0.515 185 N N 0.149 118.847 118.700 -0.003 0.000 2.200 185 N HA 0.098 4.846 4.740 0.013 0.000 0.224 185 N C 0.286 175.801 175.510 0.008 0.000 1.179 185 N CA -0.019 53.031 53.050 -0.001 0.000 0.877 185 N CB 1.051 39.538 38.487 0.001 0.000 1.072 185 N HN 0.330 nan 8.380 nan 0.000 0.519 186 M N -0.794 118.817 119.600 0.020 0.000 2.478 186 M HA 0.525 5.013 4.480 0.013 0.000 0.327 186 M C -0.440 175.892 176.300 0.053 0.000 1.187 186 M CA -0.574 54.759 55.300 0.055 0.000 1.022 186 M CB 1.411 34.063 32.600 0.086 0.000 1.629 186 M HN -0.259 nan 8.290 nan 0.000 0.461 187 I N 3.547 124.168 120.570 0.085 0.000 2.436 187 I HA 0.255 4.433 4.170 0.013 0.000 0.289 187 I C -0.514 175.686 176.117 0.139 0.000 1.083 187 I CA 0.005 61.345 61.300 0.067 0.000 1.372 187 I CB 0.088 38.109 38.000 0.036 0.000 1.408 187 I HN 0.633 nan 8.210 nan 0.000 0.516 188 L N 4.267 125.544 121.223 0.091 0.000 2.301 188 L HA 0.626 4.974 4.340 0.013 0.000 0.249 188 L C 1.001 177.920 176.870 0.083 0.000 1.069 188 L CA -0.815 54.082 54.840 0.095 0.000 0.865 188 L CB 1.729 43.823 42.059 0.057 0.000 1.467 188 L HN 0.728 nan 8.230 nan 0.000 0.419 189 G N 0.620 109.464 108.800 0.074 0.000 2.153 189 G HA2 -0.180 3.788 3.960 0.013 0.000 0.252 189 G HA3 -0.180 3.788 3.960 0.013 0.000 0.252 189 G C -0.299 174.647 174.900 0.078 0.000 0.994 189 G CA 0.345 45.482 45.100 0.062 0.000 0.698 189 G HN 0.730 nan 8.290 nan 0.000 0.521 190 V N -3.717 116.268 119.914 0.118 0.000 3.001 190 V HA 0.855 4.983 4.120 0.013 0.000 0.314 190 V C 0.482 176.672 176.094 0.160 0.000 1.099 190 V CA -1.492 60.890 62.300 0.137 0.000 0.989 190 V CB 1.788 33.714 31.823 0.172 0.000 1.040 190 V HN 0.446 nan 8.190 nan 0.000 0.434 191 R N 1.150 121.732 120.500 0.137 0.000 2.490 191 R HA 0.699 5.047 4.340 0.013 0.000 0.280 191 R C -0.580 175.813 176.300 0.156 0.000 1.077 191 R CA 0.120 56.290 56.100 0.117 0.000 1.065 191 R CB 1.331 31.678 30.300 0.078 0.000 1.003 191 R HN 1.152 nan 8.270 nan 0.000 0.470 192 V N -0.066 119.898 119.914 0.083 0.000 3.159 192 V HA 0.579 4.707 4.120 0.013 0.000 0.308 192 V C -1.367 174.686 176.094 -0.068 0.000 1.190 192 V CA -1.113 61.188 62.300 0.003 0.000 1.037 192 V CB 1.987 33.762 31.823 -0.080 0.000 1.060 192 V HN 0.793 nan 8.190 nan 0.000 0.437 193 K N 2.208 122.529 120.400 -0.131 0.000 2.292 193 K HA 0.646 4.973 4.320 0.013 0.000 0.257 193 K C -1.498 174.934 176.600 -0.281 0.000 0.940 193 K CA -0.821 55.356 56.287 -0.182 0.000 0.811 193 K CB 1.678 34.108 32.500 -0.115 0.000 1.120 193 K HN 0.723 nan 8.250 nan 0.000 0.428 194 I N 6.045 126.310 120.570 -0.508 0.000 2.321 194 I HA 0.281 4.459 4.170 0.013 0.000 0.291 194 I C -0.272 175.605 176.117 -0.400 0.000 0.998 194 I CA -0.740 60.234 61.300 -0.544 0.000 1.227 194 I CB 1.020 38.410 38.000 -1.016 0.000 1.368 194 I HN 0.556 nan 8.210 nan 0.000 0.466 195 L N 6.212 127.321 121.223 -0.189 0.000 2.298 195 L HA 0.770 5.118 4.340 0.013 0.000 0.284 195 L C 0.620 177.470 176.870 -0.033 0.000 1.013 195 L CA -0.076 54.705 54.840 -0.099 0.000 0.824 195 L CB 1.634 43.655 42.059 -0.063 0.000 1.221 195 L HN 0.840 nan 8.230 nan 0.000 0.418 196 G N 1.548 110.346 108.800 -0.003 0.000 3.349 196 G HA2 -0.013 3.954 3.960 0.013 0.000 0.155 196 G HA3 -0.013 3.954 3.960 0.013 0.000 0.155 196 G C -1.034 173.894 174.900 0.048 0.000 1.219 196 G CA -0.254 44.868 45.100 0.038 0.000 1.356 196 G HN 0.408 nan 8.290 nan 0.000 0.687 197 D N 1.638 122.080 120.400 0.071 0.000 2.600 197 D HA 0.482 5.129 4.640 0.013 0.000 0.226 197 D C 0.957 177.304 176.300 0.078 0.000 1.119 197 D CA 1.672 55.710 54.000 0.065 0.000 1.051 197 D CB -0.654 40.186 40.800 0.066 0.000 1.106 197 D HN 1.225 nan 8.370 nan 0.000 0.491 198 G N 1.062 109.898 108.800 0.061 0.000 2.582 198 G HA2 0.073 4.041 3.960 0.013 0.000 0.222 198 G HA3 0.073 4.041 3.960 0.013 0.000 0.222 198 G C -0.622 174.318 174.900 0.065 0.000 1.311 198 G CA -0.279 44.861 45.100 0.067 0.000 0.915 198 G HN 1.136 nan 8.290 nan 0.000 0.528 199 S N -1.122 114.626 115.700 0.080 0.000 2.570 199 S HA 0.973 5.451 4.470 0.013 0.000 0.270 199 S C -0.792 173.877 174.600 0.115 0.000 1.149 199 S CA 0.139 58.342 58.200 0.006 0.000 0.837 199 S CB 2.425 65.597 63.200 -0.048 0.000 1.124 199 S HN 2.330 nan 8.310 nan 0.000 0.465 200 F N -1.217 118.734 119.950 0.003 0.000 2.686 200 F HA 0.865 5.401 4.527 0.014 0.000 0.311 200 F C -1.069 174.729 175.800 -0.003 0.000 1.128 200 F CA -0.965 57.034 58.000 -0.001 0.000 0.946 200 F CB 0.913 39.910 39.000 -0.004 0.000 1.336 200 F HN 0.670 nan 8.300 nan 0.000 0.457 201 E N 0.312 120.639 120.200 0.212 0.000 2.299 201 E HA 0.792 5.149 4.350 0.013 0.000 0.265 201 E C -0.555 176.161 176.600 0.193 0.000 0.911 201 E CA -1.359 55.105 56.400 0.106 0.000 0.789 201 E CB 2.543 32.277 29.700 0.056 0.000 1.246 201 E HN 1.126 nan 8.360 nan 0.000 0.427 202 G N 0.560 109.435 108.800 0.124 0.000 2.320 202 G HA2 0.267 4.235 3.960 0.013 0.000 0.296 202 G HA3 0.267 4.235 3.960 0.013 0.000 0.296 202 G C -1.588 173.361 174.900 0.082 0.000 1.306 202 G CA -0.873 44.296 45.100 0.115 0.000 0.836 202 G HN 0.264 nan 8.290 nan 0.000 0.517 203 I N 1.478 122.088 120.570 0.068 0.000 2.371 203 I HA 0.492 4.669 4.170 0.013 0.000 0.290 203 I C 1.086 177.234 176.117 0.051 0.000 1.028 203 I CA -0.697 60.640 61.300 0.062 0.000 1.345 203 I CB 0.933 38.962 38.000 0.049 0.000 1.407 203 I HN 0.706 nan 8.210 nan 0.000 0.501 204 A N 6.913 129.770 122.820 0.061 0.000 2.457 204 A HA 0.226 4.553 4.320 0.013 0.000 0.298 204 A C 1.134 178.735 177.584 0.028 0.000 1.288 204 A CA -0.299 51.755 52.037 0.030 0.000 0.956 204 A CB -0.089 18.950 19.000 0.065 0.000 1.135 204 A HN 0.728 nan 8.150 nan 0.000 0.535 205 E N 1.064 121.265 120.200 0.003 0.000 2.086 205 E HA 0.027 4.385 4.350 0.013 0.000 0.190 205 E C 0.103 176.703 176.600 -0.000 0.000 0.975 205 E CA 0.962 57.366 56.400 0.006 0.000 0.813 205 E CB 0.224 29.924 29.700 0.001 0.000 0.768 205 E HN 0.843 nan 8.360 nan 0.000 0.457 206 D N -1.315 119.072 120.400 -0.022 0.000 2.893 206 D HA 0.183 4.831 4.640 0.013 0.000 0.346 206 D C -1.525 174.746 176.300 -0.048 0.000 1.402 206 D CA -0.586 53.403 54.000 -0.019 0.000 0.815 206 D CB 0.486 41.283 40.800 -0.005 0.000 1.403 206 D HN -0.037 nan 8.370 nan 0.000 0.484 207 I N -0.662 119.894 120.570 -0.023 0.000 2.569 207 I HA 0.662 4.840 4.170 0.013 0.000 0.296 207 I C -0.194 175.947 176.117 0.040 0.000 1.028 207 I CA -0.864 60.433 61.300 -0.005 0.000 1.082 207 I CB 1.801 39.817 38.000 0.027 0.000 1.264 207 I HN 0.269 nan 8.210 nan 0.000 0.429 208 D N 3.473 123.925 120.400 0.087 0.000 2.469 208 D HA 0.032 4.680 4.640 0.013 0.000 0.278 208 D C 0.734 177.134 176.300 0.167 0.000 1.231 208 D CA -0.200 53.871 54.000 0.118 0.000 1.075 208 D CB 0.250 41.127 40.800 0.127 0.000 1.121 208 D HN 0.730 nan 8.370 nan 0.000 0.571 209 D N -1.186 119.335 120.400 0.200 0.000 2.384 209 D HA -0.163 4.485 4.640 0.013 0.000 0.222 209 D C 0.859 177.250 176.300 0.151 0.000 0.976 209 D CA 0.521 54.620 54.000 0.165 0.000 0.915 209 D CB -0.401 40.493 40.800 0.157 0.000 0.896 209 D HN 0.274 nan 8.370 nan 0.000 0.523 210 F N -0.227 119.798 119.950 0.125 0.000 2.682 210 F HA 0.371 4.905 4.527 0.012 0.000 0.308 210 F C 1.996 177.965 175.800 0.282 0.000 1.093 210 F CA 0.144 58.246 58.000 0.170 0.000 1.244 210 F CB 0.942 40.022 39.000 0.132 0.000 1.052 210 F HN 0.154 nan 8.300 nan 0.000 0.573 211 G N 0.918 109.973 108.800 0.426 0.000 2.179 211 G HA2 -0.303 3.665 3.960 0.013 0.000 0.260 211 G HA3 -0.303 3.665 3.960 0.013 0.000 0.260 211 G C 0.549 175.847 174.900 0.664 0.000 0.977 211 G CA -0.395 45.035 45.100 0.550 0.000 0.641 211 G HN 0.301 nan 8.290 nan 0.000 0.533 212 R N -0.430 120.341 120.500 0.451 0.000 2.543 212 R HA 0.445 4.793 4.340 0.013 0.000 0.277 212 R C 0.298 176.614 176.300 0.027 0.000 1.074 212 R CA -0.614 55.679 56.100 0.321 0.000 1.076 212 R CB 0.790 31.203 30.300 0.188 0.000 0.993 212 R HN 0.222 nan 8.270 nan 0.000 0.459 213 L N 4.532 125.509 121.223 -0.409 0.000 2.319 213 L HA 0.196 4.543 4.340 0.013 0.000 0.280 213 L C -0.562 176.113 176.870 -0.324 0.000 1.099 213 L CA 0.144 54.559 54.840 -0.709 0.000 0.828 213 L CB 0.610 41.736 42.059 -1.556 0.000 1.150 213 L HN 0.423 nan 8.230 nan 0.000 0.442 214 I N 6.853 127.310 120.570 -0.189 0.000 2.312 214 I HA 0.269 4.447 4.170 0.013 0.000 0.291 214 I C -0.079 175.998 176.117 -0.067 0.000 1.031 214 I CA -0.312 60.933 61.300 -0.092 0.000 1.293 214 I CB 0.786 38.757 38.000 -0.048 0.000 1.403 214 I HN 0.397 nan 8.210 nan 0.000 0.484 215 I N 6.512 127.066 120.570 -0.025 0.000 2.433 215 I HA 0.384 4.561 4.170 0.013 0.000 0.292 215 I C 0.346 176.476 176.117 0.022 0.000 1.001 215 I CA -0.707 60.613 61.300 0.033 0.000 1.119 215 I CB 1.776 39.879 38.000 0.171 0.000 1.289 215 I HN 0.530 nan 8.210 nan 0.000 0.438 216 R N 5.889 126.405 120.500 0.027 0.000 2.246 216 R HA 0.536 4.884 4.340 0.013 0.000 0.332 216 R C -1.217 175.101 176.300 0.030 0.000 0.974 216 R CA -0.689 55.418 56.100 0.012 0.000 0.837 216 R CB 0.896 31.202 30.300 0.010 0.000 1.145 216 R HN 0.376 nan 8.270 nan 0.000 0.467 217 L N 3.172 124.401 121.223 0.011 0.000 2.453 217 L HA 0.084 4.431 4.340 0.013 0.000 0.261 217 L C 1.315 178.196 176.870 0.019 0.000 1.179 217 L CA 0.333 55.190 54.840 0.028 0.000 0.813 217 L CB 0.835 42.888 42.059 -0.010 0.000 1.110 217 L HN 0.653 nan 8.230 nan 0.000 0.466 218 D N -0.316 120.101 120.400 0.029 0.000 2.265 218 D HA -0.152 4.495 4.640 0.013 0.000 0.208 218 D C 1.819 178.124 176.300 0.009 0.000 0.977 218 D CA 1.549 55.561 54.000 0.020 0.000 0.871 218 D CB 0.077 40.892 40.800 0.024 0.000 0.925 218 D HN 0.685 nan 8.370 nan 0.000 0.485 219 S N -1.000 114.701 115.700 0.002 0.000 2.561 219 S HA 0.201 4.678 4.470 0.013 0.000 0.225 219 S C 1.789 176.382 174.600 -0.012 0.000 0.977 219 S CA 0.845 59.041 58.200 -0.007 0.000 0.926 219 S CB 0.425 63.616 63.200 -0.015 0.000 0.769 219 S HN 0.327 nan 8.310 nan 0.000 0.533 220 G N 1.031 109.824 108.800 -0.011 0.000 2.213 220 G HA2 -0.292 3.676 3.960 0.013 0.000 0.236 220 G HA3 -0.292 3.676 3.960 0.013 0.000 0.236 220 G C -0.117 174.767 174.900 -0.026 0.000 0.991 220 G CA 0.127 45.219 45.100 -0.014 0.000 0.629 220 G HN 0.792 nan 8.290 nan 0.000 0.517 221 E N 0.639 120.815 120.200 -0.039 0.000 2.413 221 E HA 0.380 4.738 4.350 0.013 0.000 0.263 221 E C -0.108 176.449 176.600 -0.070 0.000 1.015 221 E CA -0.157 56.206 56.400 -0.062 0.000 0.916 221 E CB 0.696 30.343 29.700 -0.088 0.000 0.947 221 E HN 0.200 nan 8.360 nan 0.000 0.440 222 V N 5.265 125.135 119.914 -0.074 0.000 2.398 222 V HA 0.310 4.438 4.120 0.013 0.000 0.286 222 V C -0.131 175.899 176.094 -0.107 0.000 1.026 222 V CA -0.542 61.715 62.300 -0.072 0.000 0.868 222 V CB 1.473 33.267 31.823 -0.048 0.000 0.982 222 V HN 0.647 nan 8.190 nan 0.000 0.443 223 K N 3.966 124.293 120.400 -0.122 0.000 2.259 223 K HA 0.611 4.938 4.320 0.013 0.000 0.252 223 K C -0.912 175.648 176.600 -0.068 0.000 0.936 223 K CA -0.866 55.328 56.287 -0.156 0.000 0.810 223 K CB 2.395 34.675 32.500 -0.366 0.000 1.143 223 K HN 0.529 nan 8.250 nan 0.000 0.427 224 K N 2.173 122.543 120.400 -0.051 0.000 2.367 224 K HA 0.303 4.631 4.320 0.013 0.000 0.263 224 K C -0.754 175.854 176.600 0.012 0.000 1.000 224 K CA -0.715 55.555 56.287 -0.029 0.000 0.891 224 K CB 1.700 34.183 32.500 -0.028 0.000 1.117 224 K HN 0.196 nan 8.250 nan 0.000 0.443 225 V N 5.020 124.928 119.914 -0.010 0.000 2.465 225 V HA 0.333 4.461 4.120 0.013 0.000 0.279 225 V C 0.255 176.474 176.094 0.208 0.000 1.045 225 V CA -0.688 61.653 62.300 0.069 0.000 0.938 225 V CB 0.866 32.666 31.823 -0.040 0.000 0.986 225 V HN 0.645 nan 8.190 nan 0.000 0.467 226 I N 5.325 126.069 120.570 0.290 0.000 2.359 226 I HA 0.354 4.532 4.170 0.013 0.000 0.294 226 I C -0.153 176.216 176.117 0.420 0.000 0.987 226 I CA -0.800 60.696 61.300 0.327 0.000 1.225 226 I CB 1.282 39.357 38.000 0.125 0.000 1.366 226 I HN 0.747 nan 8.210 nan 0.000 0.466 227 Y N 5.032 125.563 120.300 0.386 0.000 2.326 227 Y HA 0.748 5.307 4.550 0.015 0.000 0.333 227 Y C 0.617 176.535 175.900 0.030 0.000 1.240 227 Y CA -0.105 58.050 58.100 0.092 0.000 1.365 227 Y CB 0.920 39.137 38.460 -0.405 0.000 1.289 227 Y HN 0.720 nan 8.280 nan 0.000 0.548 228 G N 1.455 110.382 108.800 0.211 0.000 2.302 228 G HA2 -0.076 3.892 3.960 0.013 0.000 0.108 228 G HA3 -0.076 3.892 3.960 0.013 0.000 0.108 228 G C -1.005 173.955 174.900 0.101 0.000 0.930 228 G CA 0.018 45.179 45.100 0.102 0.000 1.168 228 G HN 0.598 nan 8.290 nan 0.000 0.398 229 D N 1.328 121.775 120.400 0.078 0.000 2.772 229 D HA 0.539 5.187 4.640 0.013 0.000 0.273 229 D C -0.948 175.397 176.300 0.075 0.000 1.233 229 D CA 0.031 54.069 54.000 0.063 0.000 0.984 229 D CB 0.840 41.667 40.800 0.044 0.000 1.000 229 D HN 0.317 nan 8.370 nan 0.000 0.514 230 V N 0.483 120.453 119.914 0.093 0.000 2.932 230 V HA 0.550 4.678 4.120 0.013 0.000 0.307 230 V C -1.345 174.799 176.094 0.082 0.000 1.147 230 V CA -0.508 61.853 62.300 0.102 0.000 0.951 230 V CB 2.317 34.248 31.823 0.181 0.000 1.031 230 V HN 0.182 nan 8.190 nan 0.000 0.426 231 S N 5.201 120.925 115.700 0.042 0.000 2.536 231 S HA 0.785 5.263 4.470 0.013 0.000 0.298 231 S C -1.196 173.397 174.600 -0.013 0.000 1.083 231 S CA -0.618 57.590 58.200 0.014 0.000 0.995 231 S CB 1.564 64.758 63.200 -0.010 0.000 1.058 231 S HN 1.019 nan 8.310 nan 0.000 0.488 232 L N 4.564 125.770 121.223 -0.028 0.000 2.341 232 L HA 0.756 5.104 4.340 0.013 0.000 0.278 232 L C -1.008 175.736 176.870 -0.210 0.000 1.005 232 L CA -0.618 54.154 54.840 -0.113 0.000 0.818 232 L CB 1.017 43.039 42.059 -0.062 0.000 1.259 232 L HN 0.624 nan 8.230 nan 0.000 0.418 233 R N 4.375 124.732 120.500 -0.237 0.000 2.561 233 R HA 0.440 4.787 4.340 0.013 0.000 0.297 233 R C -1.300 174.869 176.300 -0.219 0.000 0.969 233 R CA -0.615 55.371 56.100 -0.191 0.000 0.879 233 R CB 1.695 31.948 30.300 -0.079 0.000 1.178 233 R HN 0.427 nan 8.270 nan 0.000 0.445 234 F N 1.905 121.881 119.950 0.043 0.000 2.389 234 F HA 0.379 4.916 4.527 0.015 0.000 0.337 234 F C 1.112 176.901 175.800 -0.018 0.000 1.112 234 F CA -0.260 57.758 58.000 0.029 0.000 1.192 234 F CB 0.574 39.606 39.000 0.053 0.000 1.185 234 F HN 0.157 nan 8.300 nan 0.000 0.552 235 L N 0.000 121.331 121.223 0.180 0.000 2.949 235 L HA 0.000 4.348 4.340 0.013 0.000 0.249 235 L CA 0.000 54.883 54.840 0.072 0.000 0.813 235 L CB 0.000 42.091 42.059 0.053 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502