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 2vy0_1_B DATA FIRST_RESID 35 DATA SEQUENCE VPEVIEIDGK QWRLIWHDEF EGSEVNKEYW TFEKGNGIAY GIPGWGNGEL DATA SEQUENCE EYYTENNTYI VNGTLVIEAR KEIITDPNEG TFLYTSSRLK TEGKVEFSPP DATA SEQUENCE VVVEARIKLP KGKGLWPAFW MLGSNIREVG WPNCGEIDIM EFLGHEPRTI DATA SEQUENCE HGTVHGPGYS GSKGITRAYT LPEGVPDFTE DFHVFGIVWY PDKIKWYVDG DATA SEQUENCE TFYHEVTKEQ VEAMGYEWVF DKPFYIILNL AVGGYWPGNP DATTPFPAKM DATA SEQUENCE VVDYVRVYSF VSG 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.046 176.094 -0.080 0.000 1.182 35 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 35 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 36 P HA 0.265 nan 4.420 nan 0.000 0.265 36 P C 0.548 177.895 177.300 0.077 0.000 1.222 36 P CA 0.401 63.511 63.100 0.015 0.000 0.767 36 P CB 1.571 33.284 31.700 0.022 0.000 0.801 37 E N 3.070 123.287 120.200 0.027 0.000 2.150 37 E HA -0.056 4.295 4.350 0.002 0.000 0.193 37 E C -0.158 176.526 176.600 0.141 0.000 0.985 37 E CA 0.897 57.311 56.400 0.024 0.000 0.814 37 E CB 0.121 29.811 29.700 -0.017 0.000 0.752 37 E HN 0.242 nan 8.360 nan 0.000 0.466 38 V N 2.018 122.008 119.914 0.126 0.000 2.588 38 V HA 0.381 4.502 4.120 0.002 0.000 0.304 38 V C -0.112 176.007 176.094 0.041 0.000 1.042 38 V CA -0.838 61.531 62.300 0.114 0.000 0.877 38 V CB 1.534 33.379 31.823 0.036 0.000 0.996 38 V HN 0.310 nan 8.190 nan 0.000 0.425 39 I N 0.901 121.452 120.570 -0.031 0.000 2.846 39 I HA 0.904 5.075 4.170 0.002 0.000 0.307 39 I C -0.660 175.483 176.117 0.044 0.000 1.053 39 I CA -0.919 60.309 61.300 -0.120 0.000 1.050 39 I CB 2.258 39.990 38.000 -0.446 0.000 1.239 39 I HN 0.597 nan 8.210 nan 0.000 0.439 40 E N 4.707 124.925 120.200 0.029 0.000 2.102 40 E HA 0.681 5.032 4.350 0.002 0.000 0.263 40 E C -1.652 175.009 176.600 0.103 0.000 0.894 40 E CA -0.396 56.061 56.400 0.095 0.000 0.746 40 E CB 1.171 30.891 29.700 0.033 0.000 1.129 40 E HN 0.763 nan 8.360 nan 0.000 0.416 41 I N 3.111 123.834 120.570 0.256 0.000 2.913 41 I HA 0.281 4.452 4.170 0.002 0.000 0.302 41 I C -0.903 175.444 176.117 0.383 0.000 1.246 41 I CA -0.479 60.927 61.300 0.177 0.000 1.010 41 I CB 1.957 39.893 38.000 -0.107 0.000 1.259 41 I HN 0.641 nan 8.210 nan 0.000 0.434 42 D N 4.553 125.094 120.400 0.235 0.000 2.837 42 D HA -0.176 4.465 4.640 0.002 0.000 0.230 42 D C 0.827 177.252 176.300 0.209 0.000 1.152 42 D CA 1.983 56.075 54.000 0.152 0.000 0.736 42 D CB -0.919 40.056 40.800 0.292 0.000 1.084 42 D HN 1.293 nan 8.370 nan 0.000 0.429 43 G N -1.330 107.567 108.800 0.161 0.000 2.179 43 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 43 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 43 G C 0.215 175.190 174.900 0.125 0.000 0.977 43 G CA 0.793 45.959 45.100 0.111 0.000 0.641 43 G HN 0.519 nan 8.290 nan 0.000 0.533 44 K N 0.051 120.576 120.400 0.208 0.000 2.340 44 K HA 0.599 4.920 4.320 0.002 0.000 0.244 44 K C -0.093 176.390 176.600 -0.196 0.000 0.973 44 K CA -0.757 55.529 56.287 -0.003 0.000 0.828 44 K CB 1.381 33.867 32.500 -0.024 0.000 1.226 44 K HN 0.313 nan 8.250 nan 0.000 0.437 45 Q N 0.634 120.136 119.800 -0.496 0.000 2.222 45 Q HA 0.383 4.724 4.340 0.002 0.000 0.252 45 Q C -1.043 174.542 176.000 -0.691 0.000 0.926 45 Q CA -0.473 55.090 55.803 -0.400 0.000 0.899 45 Q CB 1.284 29.855 28.738 -0.279 0.000 1.250 45 Q HN 0.430 nan 8.270 nan 0.000 0.441 46 W N 1.174 122.409 121.300 -0.109 0.000 3.022 46 W HA 0.492 5.152 4.660 0.001 0.000 0.335 46 W C -0.265 176.309 176.519 0.092 0.000 1.133 46 W CA -0.688 56.652 57.345 -0.009 0.000 1.219 46 W CB 1.468 30.941 29.460 0.022 0.000 1.409 46 W HN 0.293 nan 8.180 nan 0.000 0.507 47 R N 2.260 122.972 120.500 0.354 0.000 2.562 47 R HA 0.541 4.881 4.340 0.002 0.000 0.298 47 R C -0.919 175.528 176.300 0.246 0.000 0.961 47 R CA -1.223 55.042 56.100 0.274 0.000 0.881 47 R CB 1.724 32.085 30.300 0.102 0.000 1.159 47 R HN 0.666 nan 8.270 nan 0.000 0.450 48 L N 5.926 127.185 121.223 0.061 0.000 2.513 48 L HA 0.065 4.406 4.340 0.002 0.000 0.272 48 L C 0.825 177.602 176.870 -0.154 0.000 1.187 48 L CA 0.855 55.483 54.840 -0.353 0.000 0.895 48 L CB 0.519 42.264 42.059 -0.524 0.000 1.147 48 L HN 0.753 nan 8.230 nan 0.000 0.483 49 I N 1.791 122.308 120.570 -0.089 0.000 4.323 49 I HA 0.414 4.584 4.170 0.002 0.000 0.328 49 I C -0.216 176.028 176.117 0.213 0.000 1.310 49 I CA -0.557 60.791 61.300 0.080 0.000 1.186 49 I CB 0.205 38.302 38.000 0.162 0.000 1.130 49 I HN 0.579 nan 8.210 nan 0.000 0.411 50 W N 3.557 124.816 121.300 -0.069 0.000 3.571 50 W HA 0.537 5.198 4.660 0.001 0.000 0.294 50 W C -1.897 174.615 176.519 -0.011 0.000 1.257 50 W CA -0.431 56.921 57.345 0.012 0.000 1.206 50 W CB 1.050 30.611 29.460 0.169 0.000 1.325 50 W HN 0.238 nan 8.180 nan 0.000 0.546 51 H N 2.408 120.738 119.070 -1.234 0.000 3.037 51 H HA 0.477 5.034 4.556 0.002 0.000 0.336 51 H C -2.167 172.355 175.328 -1.343 0.000 1.323 51 H CA -1.060 54.256 56.048 -1.220 0.000 1.159 51 H CB 1.894 31.298 29.762 -0.597 0.000 1.882 51 H HN 0.297 nan 8.280 nan 0.000 0.535 52 D N 0.782 120.535 120.400 -1.078 0.000 2.542 52 D HA 0.188 4.829 4.640 0.002 0.000 0.252 52 D C 0.122 175.938 176.300 -0.807 0.000 1.222 52 D CA -0.345 53.123 54.000 -0.886 0.000 0.895 52 D CB 1.495 41.867 40.800 -0.712 0.000 1.207 52 D HN 0.510 nan 8.370 nan 0.000 0.558 53 E N 2.603 122.451 120.200 -0.586 0.000 2.474 53 E HA 0.026 4.377 4.350 0.002 0.000 0.194 53 E C 0.281 176.855 176.600 -0.044 0.000 1.041 53 E CA -0.128 56.146 56.400 -0.211 0.000 0.874 53 E CB 0.116 29.731 29.700 -0.141 0.000 0.914 53 E HN 0.529 nan 8.360 nan 0.000 0.498 54 F N 1.186 121.142 119.950 0.009 0.000 3.091 54 F HA -0.230 4.298 4.527 0.001 0.000 0.288 54 F C 0.545 176.353 175.800 0.013 0.000 0.907 54 F CA 0.432 58.444 58.000 0.020 0.000 1.028 54 F CB -1.860 37.144 39.000 0.006 0.000 1.022 54 F HN -0.089 nan 8.300 nan 0.000 0.665 55 E N 0.422 120.674 120.200 0.086 0.000 2.369 55 E HA 0.608 4.959 4.350 0.002 0.000 0.255 55 E C 1.261 177.901 176.600 0.067 0.000 1.172 55 E CA 0.627 57.065 56.400 0.063 0.000 0.932 55 E CB 0.552 30.259 29.700 0.013 0.000 1.040 55 E HN 0.413 nan 8.360 nan 0.000 0.454 56 G N 0.654 109.488 108.800 0.057 0.000 2.512 56 G HA2 -0.284 3.677 3.960 0.002 0.000 0.240 56 G HA3 -0.284 3.677 3.960 0.002 0.000 0.240 56 G C 0.461 175.408 174.900 0.078 0.000 1.246 56 G CA 0.681 45.815 45.100 0.056 0.000 0.919 56 G HN 0.812 nan 8.290 nan 0.000 0.577 57 S N -1.104 114.645 115.700 0.080 0.000 2.651 57 S HA 0.429 4.900 4.470 0.002 0.000 0.259 57 S C 0.341 175.006 174.600 0.108 0.000 1.073 57 S CA 0.957 59.211 58.200 0.090 0.000 1.090 57 S CB 0.813 64.053 63.200 0.067 0.000 1.042 57 S HN 0.822 nan 8.310 nan 0.000 0.581 58 E N 1.200 121.467 120.200 0.111 0.000 2.221 58 E HA 0.593 4.944 4.350 0.002 0.000 0.268 58 E C -1.258 175.447 176.600 0.174 0.000 0.933 58 E CA -1.068 55.410 56.400 0.131 0.000 0.809 58 E CB 2.382 32.145 29.700 0.105 0.000 1.190 58 E HN 0.018 nan 8.360 nan 0.000 0.406 59 V N 2.698 122.745 119.914 0.221 0.000 2.572 59 V HA -0.029 4.092 4.120 0.002 0.000 0.291 59 V C 0.349 176.605 176.094 0.271 0.000 1.039 59 V CA -0.313 62.152 62.300 0.276 0.000 1.055 59 V CB 0.535 32.551 31.823 0.321 0.000 0.969 59 V HN 0.579 nan 8.190 nan 0.000 0.482 60 N N 4.925 123.811 118.700 0.310 0.000 2.400 60 N HA 0.066 4.807 4.740 0.002 0.000 0.267 60 N C 0.969 176.599 175.510 0.200 0.000 1.208 60 N CA 0.243 53.376 53.050 0.140 0.000 0.951 60 N CB 0.485 38.907 38.487 -0.109 0.000 1.227 60 N HN 0.560 nan 8.380 nan 0.000 0.488 61 K N 1.837 122.318 120.400 0.134 0.000 2.486 61 K HA -0.008 4.313 4.320 0.002 0.000 0.194 61 K C 0.592 177.223 176.600 0.052 0.000 1.033 61 K CA 0.382 56.754 56.287 0.141 0.000 1.004 61 K CB 0.479 33.067 32.500 0.146 0.000 0.798 61 K HN 0.479 nan 8.250 nan 0.000 0.495 62 E N -0.074 120.094 120.200 -0.054 0.000 2.268 62 E HA -0.145 4.206 4.350 0.002 0.000 0.195 62 E C 1.197 177.833 176.600 0.060 0.000 0.995 62 E CA 1.240 57.594 56.400 -0.075 0.000 0.836 62 E CB 0.014 29.586 29.700 -0.213 0.000 0.763 62 E HN 0.389 nan 8.360 nan 0.000 0.491 63 Y N -1.903 118.370 120.300 -0.045 0.000 2.539 63 Y HA 0.150 4.701 4.550 0.002 0.000 0.284 63 Y C 0.639 176.274 175.900 -0.441 0.000 1.134 63 Y CA -0.682 57.249 58.100 -0.282 0.000 1.251 63 Y CB -0.337 37.897 38.460 -0.378 0.000 1.260 63 Y HN -0.066 nan 8.280 nan 0.000 0.528 64 W N 0.128 121.539 121.300 0.186 0.000 2.627 64 W HA 0.586 5.247 4.660 0.001 0.000 0.339 64 W C -0.531 175.936 176.519 -0.087 0.000 1.058 64 W CA -0.616 56.736 57.345 0.011 0.000 1.223 64 W CB 1.412 30.832 29.460 -0.066 0.000 1.389 64 W HN -0.454 nan 8.180 nan 0.000 0.541 65 T N 2.430 117.047 114.554 0.105 0.000 2.848 65 T HA 0.426 4.777 4.350 0.002 0.000 0.285 65 T C -1.121 173.546 174.700 -0.055 0.000 0.995 65 T CA -0.699 61.428 62.100 0.044 0.000 0.970 65 T CB 0.651 69.542 68.868 0.038 0.000 0.976 65 T HN -0.004 nan 8.240 nan 0.000 0.441 66 F N 2.173 122.180 119.950 0.095 0.000 2.445 66 F HA 0.352 4.879 4.527 0.002 0.000 0.359 66 F C 1.141 176.968 175.800 0.046 0.000 1.101 66 F CA -0.690 57.337 58.000 0.045 0.000 1.177 66 F CB 0.652 39.683 39.000 0.052 0.000 1.110 66 F HN 0.510 nan 8.300 nan 0.000 0.522 67 E N 2.312 122.597 120.200 0.142 0.000 2.373 67 E HA 0.305 4.656 4.350 0.002 0.000 0.263 67 E C -0.756 176.003 176.600 0.265 0.000 1.073 67 E CA -0.505 56.006 56.400 0.184 0.000 0.894 67 E CB 0.854 30.568 29.700 0.023 0.000 1.008 67 E HN 0.334 nan 8.360 nan 0.000 0.420 68 K N 0.942 121.539 120.400 0.328 0.000 2.371 68 K HA 0.636 4.957 4.320 0.002 0.000 0.251 68 K C -0.430 176.212 176.600 0.069 0.000 0.934 68 K CA 0.324 56.709 56.287 0.164 0.000 0.798 68 K CB 1.696 34.249 32.500 0.088 0.000 1.204 68 K HN 0.627 nan 8.250 nan 0.000 0.427 69 G N 2.340 110.845 108.800 -0.491 0.000 2.632 69 G HA2 -0.273 3.688 3.960 0.002 0.000 0.224 69 G HA3 -0.273 3.688 3.960 0.002 0.000 0.224 69 G C -0.270 174.367 174.900 -0.439 0.000 1.341 69 G CA 0.033 44.541 45.100 -0.987 0.000 0.880 69 G HN 0.717 nan 8.290 nan 0.000 0.566 70 N N 1.229 119.587 118.700 -0.571 0.000 2.214 70 N HA 0.320 5.061 4.740 0.002 0.000 0.214 70 N C 1.532 176.381 175.510 -1.102 0.000 1.132 70 N CA 1.190 53.865 53.050 -0.625 0.000 0.856 70 N CB 0.004 37.989 38.487 -0.836 0.000 1.020 70 N HN 2.098 nan 8.380 nan 0.000 0.509 71 G N 1.082 109.020 108.800 -1.436 0.000 2.218 71 G HA2 -0.190 3.771 3.960 0.002 0.000 0.216 71 G HA3 -0.190 3.771 3.960 0.002 0.000 0.216 71 G C 0.739 175.262 174.900 -0.628 0.000 0.994 71 G CA -0.044 44.039 45.100 -1.696 0.000 0.637 71 G HN 0.303 nan 8.290 nan 0.000 0.505 72 I N 1.929 122.266 120.570 -0.388 0.000 2.454 72 I HA -0.059 4.112 4.170 0.002 0.000 0.254 72 I C 2.998 179.018 176.117 -0.161 0.000 1.156 72 I CA 2.155 63.349 61.300 -0.177 0.000 1.433 72 I CB -0.972 36.989 38.000 -0.065 0.000 1.082 72 I HN 0.444 nan 8.210 nan 0.000 0.432 73 A N -0.648 122.034 122.820 -0.231 0.000 2.076 73 A HA -0.214 4.107 4.320 0.002 0.000 0.220 73 A C 1.657 178.993 177.584 -0.412 0.000 1.160 73 A CA 1.385 53.233 52.037 -0.314 0.000 0.653 73 A CB -0.748 18.012 19.000 -0.401 0.000 0.801 73 A HN 0.542 nan 8.150 nan 0.000 0.455 74 Y N -1.383 118.842 120.300 -0.125 0.000 2.507 74 Y HA 0.403 4.954 4.550 0.002 0.000 0.254 74 Y C 1.611 177.475 175.900 -0.060 0.000 1.171 74 Y CA 0.005 58.070 58.100 -0.058 0.000 1.238 74 Y CB 0.142 38.596 38.460 -0.010 0.000 1.148 74 Y HN 0.371 nan 8.280 nan 0.000 0.525 75 G N 2.007 110.816 108.800 0.015 0.000 2.176 75 G HA2 -0.295 3.666 3.960 0.002 0.000 0.252 75 G HA3 -0.295 3.666 3.960 0.002 0.000 0.252 75 G C 0.064 174.963 174.900 -0.002 0.000 1.024 75 G CA 0.496 45.598 45.100 0.002 0.000 0.755 75 G HN 0.556 nan 8.290 nan 0.000 0.507 76 I N -2.816 117.730 120.570 -0.040 0.000 2.782 76 I HA 0.440 4.610 4.170 0.002 0.000 0.279 76 I C -2.582 173.446 176.117 -0.149 0.000 1.247 76 I CA -2.823 58.442 61.300 -0.059 0.000 1.062 76 I CB 1.559 39.546 38.000 -0.022 0.000 1.421 76 I HN -0.215 nan 8.210 nan 0.000 0.558 77 P HA 0.074 nan 4.420 nan 0.000 0.264 77 P C 1.176 178.445 177.300 -0.052 0.000 1.183 77 P CA 1.070 64.120 63.100 -0.084 0.000 0.763 77 P CB 0.685 32.390 31.700 0.007 0.000 0.807 78 G N 2.058 110.819 108.800 -0.066 0.000 2.179 78 G HA2 -0.268 3.693 3.960 0.002 0.000 0.257 78 G HA3 -0.268 3.693 3.960 0.002 0.000 0.257 78 G C 0.161 175.150 174.900 0.149 0.000 1.010 78 G CA 0.199 45.333 45.100 0.057 0.000 0.736 78 G HN 0.600 nan 8.290 nan 0.000 0.513 79 W N -2.076 119.231 121.300 0.011 0.000 4.973 79 W HA -0.125 4.536 4.660 0.002 0.000 0.350 79 W C 1.862 178.343 176.519 -0.064 0.000 1.280 79 W CA 1.593 58.928 57.345 -0.017 0.000 0.854 79 W CB -1.644 27.807 29.460 -0.015 0.000 2.367 79 W HN 1.996 nan 8.180 nan 0.000 1.511 80 G N -1.352 107.503 108.800 0.091 0.000 2.184 80 G HA2 -0.397 3.564 3.960 0.002 0.000 0.264 80 G HA3 -0.397 3.564 3.960 0.002 0.000 0.264 80 G C 0.689 175.625 174.900 0.060 0.000 0.975 80 G CA 0.547 45.666 45.100 0.032 0.000 0.642 80 G HN 0.427 nan 8.290 nan 0.000 0.536 81 N N 0.248 119.039 118.700 0.151 0.000 2.170 81 N HA 0.344 5.085 4.740 0.002 0.000 0.222 81 N C 1.495 177.179 175.510 0.289 0.000 1.218 81 N CA 0.976 54.172 53.050 0.243 0.000 0.889 81 N CB 0.638 39.372 38.487 0.411 0.000 1.083 81 N HN 1.415 nan 8.380 nan 0.000 0.520 82 G N 1.531 110.463 108.800 0.220 0.000 2.160 82 G HA2 -0.290 3.671 3.960 0.002 0.000 0.251 82 G HA3 -0.290 3.671 3.960 0.002 0.000 0.251 82 G C -0.161 174.871 174.900 0.221 0.000 1.008 82 G CA 0.052 45.273 45.100 0.201 0.000 0.724 82 G HN 0.399 nan 8.290 nan 0.000 0.514 83 E N -0.936 119.419 120.200 0.258 0.000 2.404 83 E HA 0.446 4.797 4.350 0.002 0.000 0.261 83 E C 1.507 178.230 176.600 0.206 0.000 1.074 83 E CA -0.179 56.375 56.400 0.257 0.000 0.917 83 E CB 0.560 30.428 29.700 0.280 0.000 0.965 83 E HN 0.295 nan 8.360 nan 0.000 0.433 84 L N 1.124 122.461 121.223 0.190 0.000 2.556 84 L HA 0.068 4.409 4.340 0.002 0.000 0.226 84 L C 1.004 178.032 176.870 0.264 0.000 1.089 84 L CA -0.176 54.825 54.840 0.268 0.000 0.864 84 L CB -0.158 42.077 42.059 0.293 0.000 1.067 84 L HN 0.550 nan 8.230 nan 0.000 0.477 85 E N 0.845 121.102 120.200 0.095 0.000 2.373 85 E HA -0.048 4.303 4.350 0.002 0.000 0.263 85 E C -1.447 175.030 176.600 -0.204 0.000 1.073 85 E CA -0.315 56.089 56.400 0.007 0.000 0.894 85 E CB 1.115 30.754 29.700 -0.102 0.000 1.008 85 E HN 0.085 nan 8.360 nan 0.000 0.420 86 Y N 2.833 122.978 120.300 -0.258 0.000 2.342 86 Y HA 0.256 4.807 4.550 0.002 0.000 0.338 86 Y C -1.159 174.701 175.900 -0.066 0.000 0.965 86 Y CA -1.028 56.893 58.100 -0.299 0.000 1.159 86 Y CB 0.580 38.904 38.460 -0.227 0.000 1.157 86 Y HN 0.370 nan 8.280 nan 0.000 0.486 87 Y N 3.968 124.198 120.300 -0.117 0.000 2.377 87 Y HA 0.323 4.874 4.550 0.001 0.000 0.330 87 Y C 0.886 176.773 175.900 -0.022 0.000 1.108 87 Y CA -0.331 57.768 58.100 -0.001 0.000 1.308 87 Y CB 0.860 39.350 38.460 0.050 0.000 1.216 87 Y HN 0.671 nan 8.280 nan 0.000 0.518 88 T N -1.560 113.162 114.554 0.280 0.000 2.864 88 T HA 0.348 4.699 4.350 0.002 0.000 0.289 88 T C 0.628 175.357 174.700 0.048 0.000 1.082 88 T CA -0.755 61.450 62.100 0.174 0.000 1.009 88 T CB 1.899 70.882 68.868 0.192 0.000 1.234 88 T HN 0.652 nan 8.240 nan 0.000 0.526 89 E N -0.188 119.902 120.200 -0.182 0.000 2.140 89 E HA -0.014 4.337 4.350 0.002 0.000 0.191 89 E C 1.442 177.781 176.600 -0.435 0.000 0.973 89 E CA 0.286 56.235 56.400 -0.751 0.000 0.829 89 E CB 0.010 29.194 29.700 -0.860 0.000 0.781 89 E HN 0.561 nan 8.360 nan 0.000 0.466 90 N N 1.144 119.752 118.700 -0.153 0.000 2.453 90 N HA -0.090 4.650 4.740 0.002 0.000 0.183 90 N C 0.690 176.241 175.510 0.067 0.000 1.041 90 N CA 0.683 53.714 53.050 -0.032 0.000 0.900 90 N CB -0.222 38.270 38.487 0.008 0.000 0.961 90 N HN 0.206 nan 8.380 nan 0.000 0.443 91 N N -0.795 117.956 118.700 0.084 0.000 2.521 91 N HA 0.006 4.746 4.740 0.002 0.000 0.188 91 N C -0.410 175.178 175.510 0.130 0.000 1.146 91 N CA 0.562 53.702 53.050 0.151 0.000 0.893 91 N CB 0.357 38.948 38.487 0.174 0.000 0.975 91 N HN -0.008 nan 8.380 nan 0.000 0.451 92 T N 0.225 114.840 114.554 0.101 0.000 2.823 92 T HA 0.484 4.835 4.350 0.002 0.000 0.279 92 T C -0.906 173.867 174.700 0.122 0.000 0.998 92 T CA -0.542 61.585 62.100 0.045 0.000 0.994 92 T CB 0.890 69.897 68.868 0.232 0.000 0.960 92 T HN 0.129 nan 8.240 nan 0.000 0.448 93 Y N 0.526 120.839 120.300 0.022 0.000 2.655 93 Y HA 0.787 5.338 4.550 0.002 0.000 0.336 93 Y C -1.375 174.527 175.900 0.002 0.000 1.154 93 Y CA -1.801 56.313 58.100 0.022 0.000 1.055 93 Y CB 1.107 39.578 38.460 0.018 0.000 1.295 93 Y HN 0.297 nan 8.280 nan 0.000 0.465 94 I N 3.967 124.660 120.570 0.205 0.000 2.382 94 I HA 0.552 4.723 4.170 0.002 0.000 0.286 94 I C -0.764 175.468 176.117 0.193 0.000 1.002 94 I CA -0.810 60.565 61.300 0.125 0.000 1.135 94 I CB 1.284 39.367 38.000 0.138 0.000 1.288 94 I HN 0.659 nan 8.210 nan 0.000 0.448 95 V N 2.017 122.033 119.914 0.171 0.000 2.888 95 V HA 0.522 4.642 4.120 0.002 0.000 0.309 95 V C 0.044 176.208 176.094 0.116 0.000 1.114 95 V CA -1.096 61.303 62.300 0.164 0.000 0.940 95 V CB 1.525 33.482 31.823 0.224 0.000 1.021 95 V HN 0.872 nan 8.190 nan 0.000 0.426 96 N N 2.407 121.164 118.700 0.095 0.000 2.727 96 N HA -0.160 4.581 4.740 0.002 0.000 0.249 96 N C 1.052 176.603 175.510 0.069 0.000 1.048 96 N CA 0.961 54.056 53.050 0.075 0.000 0.714 96 N CB -1.100 37.432 38.487 0.076 0.000 0.959 96 N HN 2.097 nan 8.380 nan 0.000 0.544 97 G N -1.220 107.630 108.800 0.083 0.000 2.143 97 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 97 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 97 G C 0.104 175.081 174.900 0.128 0.000 0.991 97 G CA 0.682 45.840 45.100 0.097 0.000 0.689 97 G HN 1.046 nan 8.290 nan 0.000 0.522 98 T N -2.388 112.226 114.554 0.100 0.000 2.893 98 T HA 0.680 5.031 4.350 0.002 0.000 0.293 98 T C -0.298 174.328 174.700 -0.122 0.000 1.027 98 T CA -0.747 61.373 62.100 0.035 0.000 0.988 98 T CB 2.528 71.430 68.868 0.056 0.000 1.043 98 T HN 1.133 nan 8.240 nan 0.000 0.461 99 L N 3.389 124.322 121.223 -0.483 0.000 2.360 99 L HA 0.604 4.944 4.340 0.002 0.000 0.276 99 L C -0.762 175.809 176.870 -0.499 0.000 1.121 99 L CA -0.118 54.284 54.840 -0.729 0.000 0.845 99 L CB 0.645 41.759 42.059 -1.575 0.000 1.143 99 L HN 0.656 nan 8.230 nan 0.000 0.452 100 V N 7.441 127.050 119.914 -0.508 0.000 2.313 100 V HA 0.356 4.477 4.120 0.002 0.000 0.278 100 V C 0.221 176.003 176.094 -0.520 0.000 1.017 100 V CA -0.422 61.548 62.300 -0.549 0.000 0.823 100 V CB 1.044 32.376 31.823 -0.819 0.000 1.010 100 V HN 0.585 nan 8.190 nan 0.000 0.443 101 I N 4.387 124.765 120.570 -0.321 0.000 2.312 101 I HA 0.353 4.523 4.170 0.002 0.000 0.291 101 I C 0.395 176.455 176.117 -0.094 0.000 1.031 101 I CA 0.112 61.303 61.300 -0.181 0.000 1.293 101 I CB 0.883 38.802 38.000 -0.135 0.000 1.403 101 I HN 0.620 nan 8.210 nan 0.000 0.484 102 E N 5.990 126.180 120.200 -0.017 0.000 2.145 102 E HA 0.563 4.914 4.350 0.002 0.000 0.262 102 E C -0.792 175.912 176.600 0.173 0.000 0.883 102 E CA -0.796 55.653 56.400 0.081 0.000 0.748 102 E CB 1.481 31.273 29.700 0.153 0.000 1.140 102 E HN 0.718 nan 8.360 nan 0.000 0.417 103 A N 4.919 127.867 122.820 0.212 0.000 2.401 103 A HA 0.442 4.763 4.320 0.002 0.000 0.259 103 A C -0.222 177.621 177.584 0.432 0.000 1.103 103 A CA -0.158 52.080 52.037 0.334 0.000 0.789 103 A CB 0.443 19.680 19.000 0.395 0.000 1.035 103 A HN 0.695 nan 8.150 nan 0.000 0.491 104 R N 0.950 121.665 120.500 0.359 0.000 2.621 104 R HA 0.366 4.707 4.340 0.002 0.000 0.292 104 R C -0.882 175.459 176.300 0.068 0.000 0.969 104 R CA -0.902 55.354 56.100 0.260 0.000 0.887 104 R CB 1.897 32.301 30.300 0.174 0.000 1.180 104 R HN 0.652 nan 8.270 nan 0.000 0.450 105 K N 3.261 123.608 120.400 -0.089 0.000 2.220 105 K HA 0.064 4.385 4.320 0.002 0.000 0.283 105 K C -1.080 175.394 176.600 -0.210 0.000 1.098 105 K CA 0.119 56.195 56.287 -0.351 0.000 0.928 105 K CB 0.213 32.514 32.500 -0.331 0.000 1.214 105 K HN 0.648 nan 8.250 nan 0.000 0.442 106 E N 4.475 124.536 120.200 -0.233 0.000 2.378 106 E HA 0.212 4.563 4.350 0.002 0.000 0.283 106 E C -0.735 175.776 176.600 -0.149 0.000 0.979 106 E CA -0.965 55.350 56.400 -0.142 0.000 0.795 106 E CB 0.550 30.218 29.700 -0.053 0.000 1.221 106 E HN 0.133 nan 8.360 nan 0.000 0.428 107 I N 2.597 123.089 120.570 -0.130 0.000 2.529 107 I HA 0.339 4.510 4.170 0.002 0.000 0.284 107 I C 0.242 176.304 176.117 -0.092 0.000 1.082 107 I CA -0.568 60.661 61.300 -0.118 0.000 1.406 107 I CB 0.148 38.080 38.000 -0.113 0.000 1.405 107 I HN 0.638 nan 8.210 nan 0.000 0.548 108 I N 5.440 125.955 120.570 -0.092 0.000 2.548 108 I HA 0.292 4.463 4.170 0.002 0.000 0.287 108 I C -0.815 175.205 176.117 -0.162 0.000 1.103 108 I CA -0.087 61.127 61.300 -0.143 0.000 1.049 108 I CB 2.118 39.988 38.000 -0.216 0.000 1.232 108 I HN 0.562 nan 8.210 nan 0.000 0.429 109 T N 5.604 120.064 114.554 -0.157 0.000 2.771 109 T HA 0.301 4.652 4.350 0.002 0.000 0.281 109 T C -0.620 174.006 174.700 -0.124 0.000 0.982 109 T CA -0.350 61.671 62.100 -0.131 0.000 0.978 109 T CB 1.248 70.055 68.868 -0.102 0.000 0.930 109 T HN 0.467 nan 8.240 nan 0.000 0.447 110 D N 3.961 124.320 120.400 -0.069 0.000 2.425 110 D HA 0.315 4.956 4.640 0.002 0.000 0.240 110 D C -1.489 174.844 176.300 0.054 0.000 1.080 110 D CA -2.559 51.453 54.000 0.020 0.000 0.836 110 D CB 2.031 42.924 40.800 0.156 0.000 1.125 110 D HN 0.084 nan 8.370 nan 0.000 0.525 111 P HA -0.163 nan 4.420 nan 0.000 0.217 111 P C 0.250 177.574 177.300 0.039 0.000 1.148 111 P CA 1.277 64.390 63.100 0.021 0.000 0.834 111 P CB 0.285 31.994 31.700 0.016 0.000 0.783 112 N N -1.052 117.690 118.700 0.070 0.000 2.424 112 N HA -0.007 4.734 4.740 0.002 0.000 0.178 112 N C 1.577 177.146 175.510 0.097 0.000 1.060 112 N CA 0.390 53.481 53.050 0.068 0.000 0.901 112 N CB 0.081 38.605 38.487 0.063 0.000 0.979 112 N HN 0.297 nan 8.380 nan 0.000 0.451 113 E N -0.406 119.896 120.200 0.170 0.000 2.444 113 E HA 0.292 4.643 4.350 0.002 0.000 0.203 113 E C 0.842 177.583 176.600 0.234 0.000 0.847 113 E CA 0.296 56.858 56.400 0.270 0.000 1.142 113 E CB 1.091 31.076 29.700 0.475 0.000 1.125 113 E HN 0.230 nan 8.360 nan 0.000 0.521 114 G N 0.878 109.758 108.800 0.133 0.000 2.302 114 G HA2 -0.078 3.883 3.960 0.002 0.000 0.276 114 G HA3 -0.078 3.883 3.960 0.002 0.000 0.276 114 G C -1.053 173.631 174.900 -0.360 0.000 1.316 114 G CA -0.281 44.709 45.100 -0.184 0.000 0.988 114 G HN 0.029 nan 8.290 nan 0.000 0.479 115 T N -0.396 113.794 114.554 -0.607 0.000 2.824 115 T HA 0.774 5.125 4.350 0.002 0.000 0.280 115 T C -1.160 173.044 174.700 -0.826 0.000 0.995 115 T CA -0.373 61.425 62.100 -0.504 0.000 1.009 115 T CB 0.461 69.160 68.868 -0.281 0.000 0.955 115 T HN 0.667 nan 8.240 nan 0.000 0.452 116 F N 3.445 123.340 119.950 -0.092 0.000 2.599 116 F HA 0.507 5.035 4.527 0.002 0.000 0.311 116 F C 0.554 176.277 175.800 -0.129 0.000 1.076 116 F CA -1.152 56.819 58.000 -0.049 0.000 0.937 116 F CB 1.737 40.766 39.000 0.048 0.000 1.282 116 F HN 0.286 nan 8.300 nan 0.000 0.460 117 L N 1.182 122.401 121.223 -0.008 0.000 2.554 117 L HA 0.214 4.555 4.340 0.002 0.000 0.225 117 L C -0.872 175.575 176.870 -0.705 0.000 1.104 117 L CA 0.493 55.084 54.840 -0.414 0.000 0.866 117 L CB -0.741 40.950 42.059 -0.613 0.000 1.047 117 L HN 0.532 nan 8.230 nan 0.000 0.468 118 Y N -0.381 119.939 120.300 0.033 0.000 2.492 118 Y HA 0.468 5.019 4.550 0.002 0.000 0.346 118 Y C 0.524 176.466 175.900 0.069 0.000 0.997 118 Y CA -1.277 56.811 58.100 -0.021 0.000 1.025 118 Y CB 1.788 40.225 38.460 -0.039 0.000 1.263 118 Y HN -0.133 nan 8.280 nan 0.000 0.454 119 T N -1.399 113.293 114.554 0.230 0.000 2.887 119 T HA 0.867 5.218 4.350 0.002 0.000 0.288 119 T C -0.447 174.401 174.700 0.248 0.000 1.021 119 T CA -0.674 61.565 62.100 0.232 0.000 1.000 119 T CB 2.173 71.165 68.868 0.206 0.000 1.034 119 T HN 0.651 nan 8.240 nan 0.000 0.467 120 S N 0.540 116.403 115.700 0.271 0.000 2.755 120 S HA 0.785 5.256 4.470 0.002 0.000 0.286 120 S C -1.529 173.330 174.600 0.432 0.000 1.207 120 S CA -0.708 57.686 58.200 0.323 0.000 0.892 120 S CB 1.125 64.527 63.200 0.337 0.000 1.240 120 S HN 0.958 nan 8.310 nan 0.000 0.525 121 S N 0.245 116.158 115.700 0.355 0.000 2.569 121 S HA 0.732 5.203 4.470 0.002 0.000 0.280 121 S C -1.319 173.108 174.600 -0.289 0.000 1.111 121 S CA -0.700 57.604 58.200 0.173 0.000 0.887 121 S CB 1.813 65.131 63.200 0.196 0.000 1.095 121 S HN 0.680 nan 8.310 nan 0.000 0.476 122 R N 1.829 121.981 120.500 -0.581 0.000 2.518 122 R HA 0.579 4.920 4.340 0.002 0.000 0.296 122 R C -2.187 173.866 176.300 -0.411 0.000 1.080 122 R CA -0.482 55.157 56.100 -0.769 0.000 0.922 122 R CB 0.378 29.736 30.300 -1.570 0.000 1.184 122 R HN 0.479 nan 8.270 nan 0.000 0.445 123 L N 4.601 125.624 121.223 -0.333 0.000 2.325 123 L HA 0.580 4.921 4.340 0.002 0.000 0.278 123 L C -0.531 176.343 176.870 0.006 0.000 1.023 123 L CA -0.253 54.430 54.840 -0.263 0.000 0.811 123 L CB 1.746 43.511 42.059 -0.490 0.000 1.249 123 L HN 0.629 nan 8.230 nan 0.000 0.431 124 K N -1.037 119.441 120.400 0.131 0.000 2.477 124 K HA 0.607 4.928 4.320 0.002 0.000 0.255 124 K C -0.159 176.511 176.600 0.116 0.000 0.952 124 K CA -0.531 55.843 56.287 0.145 0.000 0.826 124 K CB 1.853 34.349 32.500 -0.006 0.000 1.331 124 K HN 0.487 nan 8.250 nan 0.000 0.437 125 T N -2.603 111.942 114.554 -0.014 0.000 3.145 125 T HA 0.041 4.392 4.350 0.002 0.000 0.255 125 T C 0.157 174.675 174.700 -0.303 0.000 1.039 125 T CA -0.320 61.624 62.100 -0.261 0.000 0.928 125 T CB -0.067 68.498 68.868 -0.505 0.000 1.029 125 T HN 0.666 nan 8.240 nan 0.000 0.554 126 E N 1.095 121.001 120.200 -0.490 0.000 2.529 126 E HA 0.233 4.584 4.350 0.002 0.000 0.259 126 E C 1.385 177.701 176.600 -0.473 0.000 0.966 126 E CA 1.066 56.902 56.400 -0.941 0.000 0.937 126 E CB -0.366 28.515 29.700 -1.366 0.000 0.923 126 E HN 0.609 nan 8.360 nan 0.000 0.468 127 G N 4.226 112.793 108.800 -0.388 0.000 2.189 127 G HA2 -0.342 3.619 3.960 0.002 0.000 0.267 127 G HA3 -0.342 3.619 3.960 0.002 0.000 0.267 127 G C 0.784 175.567 174.900 -0.195 0.000 0.975 127 G CA 0.923 45.879 45.100 -0.240 0.000 0.644 127 G HN 0.635 nan 8.290 nan 0.000 0.537 128 K N -1.533 118.727 120.400 -0.232 0.000 2.412 128 K HA 0.446 4.767 4.320 0.002 0.000 0.201 128 K C 0.179 176.613 176.600 -0.276 0.000 1.275 128 K CA 0.952 57.127 56.287 -0.188 0.000 0.910 128 K CB 1.258 33.674 32.500 -0.141 0.000 1.346 128 K HN 0.273 nan 8.250 nan 0.000 0.490 129 V N 3.180 122.831 119.914 -0.438 0.000 2.569 129 V HA 0.275 4.396 4.120 0.002 0.000 0.301 129 V C -1.062 174.555 176.094 -0.794 0.000 1.044 129 V CA -0.919 60.929 62.300 -0.753 0.000 0.874 129 V CB 1.542 32.663 31.823 -1.169 0.000 1.002 129 V HN 0.329 nan 8.190 nan 0.000 0.424 130 E N 3.881 123.533 120.200 -0.913 0.000 2.367 130 E HA 0.803 5.154 4.350 0.002 0.000 0.273 130 E C -2.023 174.009 176.600 -0.946 0.000 0.903 130 E CA -0.846 55.146 56.400 -0.680 0.000 0.764 130 E CB 2.758 32.314 29.700 -0.240 0.000 1.252 130 E HN 0.348 nan 8.360 nan 0.000 0.446 131 F N 0.408 120.378 119.950 0.034 0.000 2.556 131 F HA 0.481 5.009 4.527 0.002 0.000 0.314 131 F C -0.008 175.845 175.800 0.088 0.000 1.106 131 F CA -0.818 57.210 58.000 0.046 0.000 0.911 131 F CB 2.640 41.682 39.000 0.070 0.000 1.190 131 F HN 0.346 nan 8.300 nan 0.000 0.448 132 S N 2.805 118.548 115.700 0.072 0.000 2.549 132 S HA 0.628 5.099 4.470 0.002 0.000 0.297 132 S C -2.731 171.583 174.600 -0.476 0.000 1.115 132 S CA -1.420 56.686 58.200 -0.157 0.000 1.059 132 S CB 1.818 64.987 63.200 -0.051 0.000 1.046 132 S HN 0.296 nan 8.310 nan 0.000 0.506 133 P HA 0.441 nan 4.420 nan 0.000 0.293 133 P C -2.973 174.108 177.300 -0.364 0.000 1.300 133 P CA -1.920 60.597 63.100 -0.971 0.000 0.792 133 P CB 0.821 31.544 31.700 -1.629 0.000 0.925 134 P HA 0.275 nan 4.420 nan 0.000 0.249 134 P C -0.887 176.502 177.300 0.148 0.000 1.608 134 P CA -0.716 62.366 63.100 -0.030 0.000 1.232 134 P CB 1.462 33.195 31.700 0.056 0.000 1.323 135 V N 0.357 120.257 119.914 -0.022 0.000 3.078 135 V HA 0.711 4.832 4.120 0.002 0.000 0.311 135 V C -0.664 175.294 176.094 -0.226 0.000 1.138 135 V CA -1.209 61.119 62.300 0.046 0.000 1.007 135 V CB 2.375 34.202 31.823 0.007 0.000 1.045 135 V HN 0.035 nan 8.190 nan 0.000 0.432 136 V N 2.243 121.982 119.914 -0.293 0.000 2.398 136 V HA 0.611 4.732 4.120 0.002 0.000 0.286 136 V C -0.274 175.804 176.094 -0.027 0.000 1.026 136 V CA -0.394 61.715 62.300 -0.318 0.000 0.868 136 V CB 1.547 33.021 31.823 -0.581 0.000 0.982 136 V HN 0.768 nan 8.190 nan 0.000 0.443 137 V N 5.616 125.523 119.914 -0.011 0.000 2.444 137 V HA 0.622 4.743 4.120 0.002 0.000 0.294 137 V C -0.230 175.979 176.094 0.193 0.000 1.022 137 V CA -0.487 61.850 62.300 0.062 0.000 0.850 137 V CB 1.531 33.335 31.823 -0.032 0.000 0.992 137 V HN 1.074 nan 8.190 nan 0.000 0.426 138 E N 4.177 124.605 120.200 0.380 0.000 2.408 138 E HA 0.918 5.268 4.350 0.002 0.000 0.275 138 E C -1.148 175.671 176.600 0.365 0.000 0.935 138 E CA -1.108 55.550 56.400 0.429 0.000 0.775 138 E CB 2.664 32.590 29.700 0.377 0.000 1.277 138 E HN 0.756 nan 8.360 nan 0.000 0.455 139 A N 1.672 124.556 122.820 0.107 0.000 2.515 139 A HA 0.636 4.957 4.320 0.002 0.000 0.298 139 A C -1.215 176.231 177.584 -0.230 0.000 1.059 139 A CA -0.849 51.041 52.037 -0.245 0.000 0.698 139 A CB 1.891 20.355 19.000 -0.892 0.000 1.289 139 A HN 0.609 nan 8.150 nan 0.000 0.404 140 R N 1.875 122.020 120.500 -0.592 0.000 2.198 140 R HA 0.666 5.007 4.340 0.002 0.000 0.339 140 R C -1.445 174.820 176.300 -0.060 0.000 1.020 140 R CA -0.135 55.702 56.100 -0.439 0.000 0.864 140 R CB 0.169 29.932 30.300 -0.896 0.000 1.105 140 R HN 0.654 nan 8.270 nan 0.000 0.463 141 I N 3.557 124.250 120.570 0.205 0.000 2.619 141 I HA 0.320 4.491 4.170 0.002 0.000 0.292 141 I C -0.602 175.618 176.117 0.171 0.000 1.100 141 I CA -0.925 60.522 61.300 0.244 0.000 1.043 141 I CB 2.276 40.386 38.000 0.184 0.000 1.239 141 I HN 0.412 nan 8.210 nan 0.000 0.420 142 K N 6.716 126.953 120.400 -0.271 0.000 2.206 142 K HA 0.680 5.001 4.320 0.002 0.000 0.264 142 K C -1.479 174.938 176.600 -0.306 0.000 0.967 142 K CA -0.528 55.460 56.287 -0.499 0.000 0.844 142 K CB 1.348 33.117 32.500 -1.219 0.000 1.099 142 K HN 0.577 nan 8.250 nan 0.000 0.441 143 L N 5.370 126.428 121.223 -0.275 0.000 2.334 143 L HA 0.527 4.868 4.340 0.002 0.000 0.272 143 L C -2.104 174.646 176.870 -0.199 0.000 1.020 143 L CA -2.398 52.242 54.840 -0.334 0.000 0.812 143 L CB 1.697 43.265 42.059 -0.819 0.000 1.264 143 L HN 0.580 nan 8.230 nan 0.000 0.439 144 P HA 0.158 nan 4.420 nan 0.000 0.285 144 P C -1.322 176.061 177.300 0.138 0.000 1.259 144 P CA -0.623 62.477 63.100 0.000 0.000 0.794 144 P CB 1.345 33.031 31.700 -0.022 0.000 0.940 145 K N 2.100 122.549 120.400 0.081 0.000 2.218 145 K HA 0.600 4.921 4.320 0.002 0.000 0.276 145 K C -0.191 176.402 176.600 -0.012 0.000 1.022 145 K CA -0.027 56.319 56.287 0.098 0.000 0.946 145 K CB 0.171 32.708 32.500 0.061 0.000 1.000 145 K HN 0.820 nan 8.250 nan 0.000 0.468 146 G N 2.671 111.451 108.800 -0.034 0.000 2.312 146 G HA2 -0.035 3.926 3.960 0.002 0.000 0.322 146 G HA3 -0.035 3.926 3.960 0.002 0.000 0.322 146 G C -1.547 173.298 174.900 -0.092 0.000 1.645 146 G CA -1.005 44.041 45.100 -0.091 0.000 0.919 146 G HN 0.566 nan 8.290 nan 0.000 0.699 147 K N 0.377 120.740 120.400 -0.062 0.000 2.489 147 K HA 0.400 4.721 4.320 0.002 0.000 0.278 147 K C 1.585 178.131 176.600 -0.089 0.000 1.000 147 K CA 1.807 58.055 56.287 -0.065 0.000 1.012 147 K CB 0.463 32.918 32.500 -0.074 0.000 0.903 147 K HN 2.115 nan 8.250 nan 0.000 0.485 148 G N 2.947 111.679 108.800 -0.114 0.000 2.241 148 G HA2 -0.258 3.703 3.960 0.002 0.000 0.244 148 G HA3 -0.258 3.703 3.960 0.002 0.000 0.244 148 G C 0.114 174.994 174.900 -0.032 0.000 0.998 148 G CA 0.007 45.054 45.100 -0.089 0.000 0.621 148 G HN 0.525 nan 8.290 nan 0.000 0.519 149 L N -0.215 120.980 121.223 -0.047 0.000 2.360 149 L HA 0.475 4.816 4.340 0.002 0.000 0.276 149 L C 0.278 177.224 176.870 0.127 0.000 1.121 149 L CA -0.591 54.267 54.840 0.030 0.000 0.845 149 L CB 0.576 42.623 42.059 -0.019 0.000 1.143 149 L HN 0.236 nan 8.230 nan 0.000 0.452 150 W N 7.603 128.887 121.300 -0.026 0.000 2.104 150 W HA 0.425 5.086 4.660 0.002 0.000 0.291 150 W C -2.590 173.943 176.519 0.024 0.000 0.936 150 W CA -3.094 54.229 57.345 -0.037 0.000 1.856 150 W CB 0.429 29.861 29.460 -0.045 0.000 2.036 150 W HN 0.209 nan 8.180 nan 0.000 0.393 151 P HA 0.406 nan 4.420 nan 0.000 0.272 151 P C -0.672 176.660 177.300 0.054 0.000 1.223 151 P CA 0.350 63.519 63.100 0.115 0.000 0.784 151 P CB 1.403 33.164 31.700 0.101 0.000 0.923 152 A N 2.272 125.100 122.820 0.013 0.000 2.517 152 A HA 0.626 4.947 4.320 0.002 0.000 0.297 152 A C -1.918 175.866 177.584 0.334 0.000 1.050 152 A CA -0.377 51.702 52.037 0.069 0.000 0.694 152 A CB 0.909 19.784 19.000 -0.209 0.000 1.277 152 A HN 0.397 nan 8.150 nan 0.000 0.400 153 F N 5.304 125.360 119.950 0.177 0.000 2.445 153 F HA 0.809 5.337 4.527 0.001 0.000 0.348 153 F C -0.990 175.014 175.800 0.341 0.000 1.125 153 F CA -1.479 56.648 58.000 0.212 0.000 0.983 153 F CB 0.786 39.835 39.000 0.082 0.000 1.198 153 F HN 0.739 nan 8.300 nan 0.000 0.436 154 W N 5.681 126.871 121.300 -0.183 0.000 2.961 154 W HA 0.733 5.394 4.660 0.002 0.000 0.368 154 W C -2.220 174.171 176.519 -0.214 0.000 1.213 154 W CA -1.724 55.469 57.345 -0.253 0.000 1.173 154 W CB 1.113 30.508 29.460 -0.108 0.000 1.487 154 W HN 0.427 nan 8.180 nan 0.000 0.585 155 M N 1.670 121.235 119.600 -0.059 0.000 2.550 155 M HA 0.619 5.100 4.480 0.002 0.000 0.292 155 M C -1.732 174.539 176.300 -0.048 0.000 1.221 155 M CA -1.003 54.181 55.300 -0.193 0.000 0.873 155 M CB 2.651 35.166 32.600 -0.141 0.000 1.727 155 M HN 0.176 nan 8.290 nan 0.000 0.459 156 L N 0.863 121.823 121.223 -0.439 0.000 2.422 156 L HA 0.711 5.052 4.340 0.002 0.000 0.264 156 L C 0.023 176.350 176.870 -0.905 0.000 0.984 156 L CA -0.044 54.484 54.840 -0.520 0.000 0.819 156 L CB 2.158 43.727 42.059 -0.816 0.000 1.330 156 L HN 0.831 nan 8.230 nan 0.000 0.410 157 G N 1.548 109.679 108.800 -1.114 0.000 2.305 157 G HA2 0.198 4.159 3.960 0.002 0.000 0.243 157 G HA3 0.198 4.159 3.960 0.002 0.000 0.243 157 G C 0.674 175.296 174.900 -0.464 0.000 1.288 157 G CA 0.209 44.512 45.100 -1.328 0.000 0.901 157 G HN 0.768 nan 8.290 nan 0.000 0.516 158 S N 0.961 116.501 115.700 -0.266 0.000 2.442 158 S HA -0.151 4.320 4.470 0.002 0.000 0.236 158 S C 2.026 176.609 174.600 -0.029 0.000 1.007 158 S CA 1.229 59.443 58.200 0.024 0.000 0.965 158 S CB -0.208 62.998 63.200 0.010 0.000 0.773 158 S HN 0.918 nan 8.310 nan 0.000 0.504 159 N N 0.949 119.591 118.700 -0.098 0.000 2.362 159 N HA 0.157 4.898 4.740 0.002 0.000 0.204 159 N C 1.458 176.937 175.510 -0.052 0.000 1.166 159 N CA -0.082 52.925 53.050 -0.071 0.000 0.831 159 N CB -0.275 38.164 38.487 -0.081 0.000 1.008 159 N HN 0.346 nan 8.380 nan 0.000 0.472 160 I N 1.224 121.778 120.570 -0.027 0.000 2.248 160 I HA -0.309 3.862 4.170 0.002 0.000 0.248 160 I C 2.106 178.245 176.117 0.036 0.000 1.107 160 I CA 1.327 62.638 61.300 0.020 0.000 1.373 160 I CB 0.060 38.113 38.000 0.089 0.000 1.055 160 I HN 0.244 nan 8.210 nan 0.000 0.418 161 R N 0.469 120.985 120.500 0.027 0.000 2.148 161 R HA -0.147 4.194 4.340 0.002 0.000 0.223 161 R C 2.016 178.328 176.300 0.020 0.000 1.088 161 R CA 1.585 57.705 56.100 0.032 0.000 0.985 161 R CB -0.260 30.053 30.300 0.022 0.000 0.880 161 R HN 0.676 nan 8.270 nan 0.000 0.451 162 E N 0.682 120.883 120.200 0.002 0.000 2.127 162 E HA -0.069 4.282 4.350 0.002 0.000 0.191 162 E C 1.775 178.372 176.600 -0.006 0.000 0.964 162 E CA 0.999 57.397 56.400 -0.003 0.000 0.832 162 E CB 0.016 29.709 29.700 -0.012 0.000 0.790 162 E HN 0.237 nan 8.360 nan 0.000 0.465 163 V N -2.117 117.787 119.914 -0.018 0.000 3.644 163 V HA 0.431 4.552 4.120 0.002 0.000 0.267 163 V C 1.007 177.089 176.094 -0.019 0.000 1.277 163 V CA 0.259 62.541 62.300 -0.029 0.000 1.096 163 V CB -0.347 31.440 31.823 -0.060 0.000 0.828 163 V HN 0.445 nan 8.190 nan 0.000 0.446 164 G N -0.052 108.755 108.800 0.012 0.000 2.782 164 G HA2 -0.302 3.659 3.960 0.002 0.000 0.228 164 G HA3 -0.302 3.659 3.960 0.002 0.000 0.228 164 G C -0.880 174.069 174.900 0.082 0.000 1.372 164 G CA -0.035 45.101 45.100 0.061 0.000 0.862 164 G HN 1.214 nan 8.290 nan 0.000 0.547 165 W N 2.493 123.764 121.300 -0.049 0.000 2.282 165 W HA 0.671 5.332 4.660 0.001 0.000 0.322 165 W C -1.336 175.137 176.519 -0.078 0.000 1.011 165 W CA -1.281 56.025 57.345 -0.066 0.000 1.392 165 W CB 1.645 31.077 29.460 -0.047 0.000 1.215 165 W HN 0.565 nan 8.180 nan 0.000 0.394 166 P HA 0.127 nan 4.420 nan 0.000 0.326 166 P C 0.946 177.807 177.300 -0.732 0.000 1.190 166 P CA 0.318 62.663 63.100 -1.258 0.000 1.076 166 P CB 0.935 32.084 31.700 -0.918 0.000 1.454 167 N N 0.743 119.185 118.700 -0.430 0.000 2.223 167 N HA -0.101 4.640 4.740 0.002 0.000 0.185 167 N C 1.750 177.082 175.510 -0.296 0.000 1.016 167 N CA 1.796 54.665 53.050 -0.303 0.000 0.863 167 N CB -0.484 37.895 38.487 -0.179 0.000 0.983 167 N HN 0.338 nan 8.380 nan 0.000 0.429 168 C N -0.369 118.769 119.300 -0.270 0.000 2.432 168 C HA 0.361 4.822 4.460 0.002 0.000 0.280 168 C C 1.268 176.021 174.990 -0.395 0.000 1.353 168 C CA -0.020 58.825 59.018 -0.288 0.000 1.766 168 C CB -1.330 26.296 27.740 -0.189 0.000 1.924 168 C HN 0.477 nan 8.230 nan 0.000 0.509 169 G N 0.191 108.792 108.800 -0.331 0.000 2.705 169 G HA2 0.072 4.033 3.960 0.002 0.000 0.686 169 G HA3 0.072 4.033 3.960 0.002 0.000 0.686 169 G C -0.977 174.099 174.900 0.294 0.000 1.285 169 G CA 0.035 45.047 45.100 -0.148 0.000 0.800 169 G HN 0.958 nan 8.290 nan 0.000 0.611 170 E N -0.115 120.443 120.200 0.598 0.000 2.290 170 E HA 0.586 4.937 4.350 0.002 0.000 0.274 170 E C -0.528 176.386 176.600 0.524 0.000 0.889 170 E CA -1.009 55.773 56.400 0.637 0.000 0.760 170 E CB 1.293 31.399 29.700 0.676 0.000 1.206 170 E HN 0.605 nan 8.360 nan 0.000 0.419 171 I N 3.872 124.614 120.570 0.287 0.000 2.359 171 I HA 0.251 4.422 4.170 0.002 0.000 0.284 171 I C -0.666 175.549 176.117 0.164 0.000 1.018 171 I CA -0.720 60.587 61.300 0.012 0.000 1.173 171 I CB 1.308 38.989 38.000 -0.531 0.000 1.326 171 I HN 0.313 nan 8.210 nan 0.000 0.462 172 D N 7.677 128.263 120.400 0.310 0.000 2.411 172 D HA 0.248 4.889 4.640 0.002 0.000 0.225 172 D C 1.251 177.766 176.300 0.359 0.000 1.156 172 D CA -0.031 54.149 54.000 0.299 0.000 0.874 172 D CB 1.959 42.919 40.800 0.266 0.000 1.034 172 D HN 0.498 nan 8.370 nan 0.000 0.502 173 I N 0.989 121.619 120.570 0.100 0.000 2.286 173 I HA -0.104 4.067 4.170 0.002 0.000 0.245 173 I C 1.219 177.498 176.117 0.270 0.000 1.104 173 I CA 1.020 62.357 61.300 0.061 0.000 1.397 173 I CB 0.141 37.855 38.000 -0.477 0.000 1.072 173 I HN 0.281 nan 8.210 nan 0.000 0.417 174 M N 0.869 120.559 119.600 0.151 0.000 2.322 174 M HA 0.413 4.894 4.480 0.002 0.000 0.286 174 M C -1.759 174.564 176.300 0.039 0.000 1.111 174 M CA -0.178 55.133 55.300 0.018 0.000 0.941 174 M CB 2.147 34.511 32.600 -0.393 0.000 1.671 174 M HN -0.020 nan 8.290 nan 0.000 0.470 175 E N 2.963 123.222 120.200 0.097 0.000 2.312 175 E HA 0.701 5.052 4.350 0.002 0.000 0.267 175 E C -2.011 174.694 176.600 0.174 0.000 0.894 175 E CA -0.634 55.878 56.400 0.187 0.000 0.773 175 E CB 3.343 33.277 29.700 0.391 0.000 1.241 175 E HN 0.521 nan 8.360 nan 0.000 0.432 176 F N 1.969 121.907 119.950 -0.021 0.000 2.596 176 F HA 0.435 4.963 4.527 0.001 0.000 0.311 176 F C -2.061 173.654 175.800 -0.141 0.000 1.116 176 F CA -0.685 57.235 58.000 -0.133 0.000 0.957 176 F CB 1.038 39.922 39.000 -0.194 0.000 1.250 176 F HN 0.285 nan 8.300 nan 0.000 0.444 177 L N 5.646 126.327 121.223 -0.902 0.000 2.305 177 L HA 0.423 4.764 4.340 0.002 0.000 0.284 177 L C 1.151 177.346 176.870 -1.123 0.000 1.013 177 L CA -0.666 53.672 54.840 -0.837 0.000 0.819 177 L CB 1.739 43.343 42.059 -0.758 0.000 1.227 177 L HN 0.958 nan 8.230 nan 0.000 0.417 178 G N 0.994 109.390 108.800 -0.672 0.000 2.559 178 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 178 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 178 G C 1.269 175.990 174.900 -0.298 0.000 1.126 178 G CA 0.437 45.256 45.100 -0.468 0.000 0.778 178 G HN 0.892 nan 8.290 nan 0.000 0.543 179 H N -0.364 118.492 119.070 -0.358 0.000 2.535 179 H HA 0.123 4.680 4.556 0.002 0.000 0.273 179 H C 0.124 175.318 175.328 -0.223 0.000 0.983 179 H CA 0.944 56.849 56.048 -0.238 0.000 1.238 179 H CB 0.471 30.104 29.762 -0.216 0.000 1.412 179 H HN 0.331 nan 8.280 nan 0.000 0.562 180 E N 2.674 122.327 120.200 -0.913 0.000 2.683 180 E HA 0.234 4.585 4.350 0.002 0.000 0.224 180 E C -2.039 174.345 176.600 -0.360 0.000 1.046 180 E CA -2.791 53.247 56.400 -0.604 0.000 0.811 180 E CB 1.117 30.405 29.700 -0.687 0.000 1.296 180 E HN 0.148 nan 8.360 nan 0.000 0.421 181 P HA -0.040 nan 4.420 nan 0.000 0.242 181 P C 0.228 177.736 177.300 0.346 0.000 1.197 181 P CA 0.427 63.695 63.100 0.280 0.000 0.765 181 P CB 0.302 32.116 31.700 0.190 0.000 0.936 182 R N -1.153 119.426 120.500 0.132 0.000 2.362 182 R HA 0.229 4.570 4.340 0.002 0.000 0.227 182 R C 0.165 176.578 176.300 0.189 0.000 0.905 182 R CA 0.292 56.404 56.100 0.020 0.000 1.067 182 R CB 0.230 30.464 30.300 -0.110 0.000 1.078 182 R HN 0.060 nan 8.270 nan 0.000 0.516 183 T N 2.210 116.922 114.554 0.264 0.000 2.841 183 T HA 0.531 4.882 4.350 0.002 0.000 0.283 183 T C -0.313 174.391 174.700 0.006 0.000 1.000 183 T CA -0.669 61.471 62.100 0.068 0.000 0.977 183 T CB 1.706 70.467 68.868 -0.178 0.000 0.979 183 T HN 0.088 nan 8.240 nan 0.000 0.446 184 I N -0.818 119.612 120.570 -0.234 0.000 3.108 184 I HA 0.677 4.848 4.170 0.002 0.000 0.312 184 I C -0.746 175.087 176.117 -0.473 0.000 1.095 184 I CA -0.919 60.177 61.300 -0.340 0.000 1.000 184 I CB 1.836 39.488 38.000 -0.581 0.000 1.229 184 I HN 0.547 nan 8.210 nan 0.000 0.454 185 H N 0.991 120.037 119.070 -0.041 0.000 2.679 185 H HA 0.650 5.207 4.556 0.002 0.000 0.360 185 H C -0.793 174.608 175.328 0.122 0.000 1.105 185 H CA -0.900 55.191 56.048 0.070 0.000 1.196 185 H CB 2.277 32.184 29.762 0.242 0.000 1.636 185 H HN 1.033 nan 8.280 nan 0.000 0.531 186 G N 1.289 110.185 108.800 0.160 0.000 2.470 186 G HA2 0.516 4.477 3.960 0.002 0.000 0.320 186 G HA3 0.516 4.477 3.960 0.002 0.000 0.320 186 G C -0.782 173.880 174.900 -0.397 0.000 1.245 186 G CA -0.383 44.617 45.100 -0.167 0.000 0.935 186 G HN 0.487 nan 8.290 nan 0.000 0.476 187 T N 0.393 114.898 114.554 -0.082 0.000 2.933 187 T HA 0.506 4.857 4.350 0.002 0.000 0.305 187 T C -1.078 173.713 174.700 0.151 0.000 1.092 187 T CA -0.483 61.577 62.100 -0.066 0.000 1.008 187 T CB 2.222 71.050 68.868 -0.067 0.000 1.102 187 T HN 0.432 nan 8.240 nan 0.000 0.469 188 V N 2.707 122.647 119.914 0.045 0.000 2.495 188 V HA 0.516 4.637 4.120 0.002 0.000 0.298 188 V C -1.252 174.844 176.094 0.003 0.000 1.031 188 V CA -0.604 61.736 62.300 0.068 0.000 0.871 188 V CB 1.444 33.221 31.823 -0.076 0.000 0.988 188 V HN 0.921 nan 8.190 nan 0.000 0.432 189 H N 2.997 122.204 119.070 0.228 0.000 2.469 189 H HA 0.851 5.408 4.556 0.002 0.000 0.342 189 H C 0.368 175.584 175.328 -0.186 0.000 1.115 189 H CA 0.239 56.301 56.048 0.025 0.000 1.204 189 H CB 1.997 31.784 29.762 0.042 0.000 1.492 189 H HN 0.933 nan 8.280 nan 0.000 0.499 190 G N 1.256 109.536 108.800 -0.868 0.000 2.645 190 G HA2 0.327 4.288 3.960 0.002 0.000 0.292 190 G HA3 0.327 4.288 3.960 0.002 0.000 0.292 190 G C -3.014 171.072 174.900 -1.356 0.000 1.415 190 G CA -1.806 42.530 45.100 -1.274 0.000 0.785 190 G HN 0.374 nan 8.290 nan 0.000 0.483 191 P HA 0.272 nan 4.420 nan 0.000 0.269 191 P C 0.886 177.928 177.300 -0.430 0.000 1.252 191 P CA 1.373 64.183 63.100 -0.485 0.000 0.780 191 P CB 0.726 32.283 31.700 -0.238 0.000 0.829 192 G N 3.342 111.827 108.800 -0.524 0.000 2.213 192 G HA2 -0.243 3.718 3.960 0.002 0.000 0.226 192 G HA3 -0.243 3.718 3.960 0.002 0.000 0.226 192 G C -0.121 174.295 174.900 -0.806 0.000 0.992 192 G CA 0.125 44.732 45.100 -0.821 0.000 0.632 192 G HN 0.628 nan 8.290 nan 0.000 0.511 193 Y N 0.189 120.146 120.300 -0.572 0.000 2.569 193 Y HA 0.700 5.251 4.550 0.002 0.000 0.310 193 Y C -0.052 175.747 175.900 -0.169 0.000 1.021 193 Y CA -0.541 57.375 58.100 -0.306 0.000 1.152 193 Y CB 0.152 38.505 38.460 -0.179 0.000 1.140 193 Y HN 0.678 nan 8.280 nan 0.000 0.621 194 S N -0.696 114.882 115.700 -0.204 0.000 2.627 194 S HA 0.922 5.393 4.470 0.002 0.000 0.283 194 S C 0.535 175.227 174.600 0.153 0.000 1.127 194 S CA -0.371 57.797 58.200 -0.054 0.000 0.863 194 S CB 1.577 64.496 63.200 -0.469 0.000 1.121 194 S HN 1.630 nan 8.310 nan 0.000 0.479 195 G N 1.964 111.075 108.800 0.520 0.000 2.602 195 G HA2 -0.342 3.619 3.960 0.002 0.000 0.310 195 G HA3 -0.342 3.619 3.960 0.002 0.000 0.310 195 G C 1.036 175.965 174.900 0.048 0.000 1.183 195 G CA 0.574 45.837 45.100 0.271 0.000 0.979 195 G HN 1.544 nan 8.290 nan 0.000 0.545 196 S N 0.958 116.615 115.700 -0.071 0.000 2.507 196 S HA 0.061 4.532 4.470 0.002 0.000 0.235 196 S C 1.704 176.249 174.600 -0.092 0.000 0.988 196 S CA 1.542 59.657 58.200 -0.142 0.000 0.944 196 S CB -0.027 63.085 63.200 -0.147 0.000 0.762 196 S HN 0.485 nan 8.310 nan 0.000 0.526 197 K N 1.427 121.798 120.400 -0.048 0.000 2.373 197 K HA 0.213 4.534 4.320 0.002 0.000 0.202 197 K C 0.874 177.463 176.600 -0.019 0.000 1.025 197 K CA -0.116 56.157 56.287 -0.023 0.000 1.115 197 K CB 0.349 32.841 32.500 -0.015 0.000 0.858 197 K HN 0.303 nan 8.250 nan 0.000 0.525 198 G N 1.396 110.136 108.800 -0.101 0.000 2.414 198 G HA2 0.097 4.058 3.960 0.002 0.000 0.236 198 G HA3 0.097 4.058 3.960 0.002 0.000 0.236 198 G C 0.101 174.923 174.900 -0.130 0.000 1.293 198 G CA -0.390 44.555 45.100 -0.258 0.000 0.869 198 G HN 0.184 nan 8.290 nan 0.000 0.556 199 I N 1.783 122.336 120.570 -0.029 0.000 2.278 199 I HA 0.178 4.349 4.170 0.002 0.000 0.296 199 I C 0.804 176.934 176.117 0.022 0.000 1.121 199 I CA 0.092 61.417 61.300 0.043 0.000 1.267 199 I CB 0.445 38.516 38.000 0.118 0.000 1.447 199 I HN 0.318 nan 8.210 nan 0.000 0.509 200 T N 6.485 120.966 114.554 -0.120 0.000 2.924 200 T HA 0.629 4.980 4.350 0.002 0.000 0.291 200 T C -0.479 173.863 174.700 -0.597 0.000 1.045 200 T CA -0.590 61.316 62.100 -0.323 0.000 1.015 200 T CB 1.485 70.243 68.868 -0.184 0.000 1.103 200 T HN 0.549 nan 8.240 nan 0.000 0.496 201 R N 1.048 121.077 120.500 -0.786 0.000 2.651 201 R HA 0.684 5.024 4.340 0.002 0.000 0.278 201 R C -1.135 175.105 176.300 -0.100 0.000 1.010 201 R CA -0.869 54.977 56.100 -0.424 0.000 0.896 201 R CB 2.048 32.041 30.300 -0.512 0.000 1.211 201 R HN 0.740 nan 8.270 nan 0.000 0.456 202 A N 1.890 124.683 122.820 -0.046 0.000 2.316 202 A HA 0.403 4.724 4.320 0.002 0.000 0.284 202 A C -1.460 176.021 177.584 -0.172 0.000 1.115 202 A CA -0.175 51.720 52.037 -0.236 0.000 0.812 202 A CB 0.531 19.380 19.000 -0.252 0.000 1.064 202 A HN 0.667 nan 8.150 nan 0.000 0.489 203 Y N 1.106 121.107 120.300 -0.498 0.000 2.331 203 Y HA 0.556 5.107 4.550 0.001 0.000 0.334 203 Y C -0.327 175.459 175.900 -0.190 0.000 0.960 203 Y CA -0.228 57.619 58.100 -0.421 0.000 1.130 203 Y CB 1.828 39.747 38.460 -0.902 0.000 1.164 203 Y HN 0.582 nan 8.280 nan 0.000 0.458 204 T N 7.487 121.581 114.554 -0.767 0.000 2.807 204 T HA 0.467 4.818 4.350 0.002 0.000 0.279 204 T C -0.388 173.847 174.700 -0.775 0.000 0.993 204 T CA -0.626 61.144 62.100 -0.550 0.000 0.970 204 T CB 0.756 69.442 68.868 -0.302 0.000 0.950 204 T HN 0.559 nan 8.240 nan 0.000 0.441 205 L N 4.719 125.621 121.223 -0.535 0.000 2.439 205 L HA 0.322 4.663 4.340 0.002 0.000 0.269 205 L C -1.886 174.831 176.870 -0.254 0.000 1.179 205 L CA -1.894 52.704 54.840 -0.403 0.000 0.828 205 L CB -0.076 41.736 42.059 -0.412 0.000 1.106 205 L HN 0.358 nan 8.230 nan 0.000 0.467 206 P HA 0.059 nan 4.420 nan 0.000 0.270 206 P C -0.665 176.578 177.300 -0.095 0.000 1.223 206 P CA -0.424 62.615 63.100 -0.101 0.000 0.785 206 P CB 0.382 32.051 31.700 -0.051 0.000 0.923 207 E N 0.467 120.624 120.200 -0.072 0.000 2.408 207 E HA 0.217 4.568 4.350 0.002 0.000 0.259 207 E C 1.451 178.023 176.600 -0.046 0.000 1.110 207 E CA 0.769 57.132 56.400 -0.061 0.000 0.929 207 E CB -0.257 29.415 29.700 -0.047 0.000 0.971 207 E HN 0.794 nan 8.360 nan 0.000 0.438 208 G N -0.154 108.621 108.800 -0.041 0.000 2.168 208 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 208 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 208 G C 0.292 175.176 174.900 -0.028 0.000 0.977 208 G CA 0.624 45.706 45.100 -0.029 0.000 0.659 208 G HN 0.572 nan 8.290 nan 0.000 0.533 209 V N -3.022 116.868 119.914 -0.040 0.000 2.815 209 V HA 0.893 5.014 4.120 0.002 0.000 0.314 209 V C -2.143 173.925 176.094 -0.045 0.000 1.064 209 V CA -2.919 59.361 62.300 -0.032 0.000 0.952 209 V CB 1.823 33.633 31.823 -0.023 0.000 1.020 209 V HN 0.011 nan 8.190 nan 0.000 0.439 210 P HA 0.164 nan 4.420 nan 0.000 0.264 210 P C -0.712 176.558 177.300 -0.049 0.000 1.193 210 P CA 0.315 63.404 63.100 -0.019 0.000 0.763 210 P CB 0.191 31.891 31.700 0.000 0.000 0.810 211 D N 1.680 122.025 120.400 -0.092 0.000 2.398 211 D HA 0.014 4.655 4.640 0.002 0.000 0.264 211 D C 0.500 176.680 176.300 -0.200 0.000 1.263 211 D CA -0.131 53.734 54.000 -0.226 0.000 1.037 211 D CB -0.160 40.574 40.800 -0.110 0.000 1.101 211 D HN 0.175 nan 8.370 nan 0.000 0.551 212 F N -1.387 118.522 119.950 -0.068 0.000 2.699 212 F HA 0.044 4.572 4.527 0.002 0.000 0.298 212 F C 2.395 178.084 175.800 -0.185 0.000 1.154 212 F CA 1.149 59.043 58.000 -0.177 0.000 1.457 212 F CB -0.606 38.200 39.000 -0.324 0.000 1.106 212 F HN 0.515 nan 8.300 nan 0.000 0.585 213 T N -4.265 110.303 114.554 0.024 0.000 3.014 213 T HA 0.082 4.433 4.350 0.002 0.000 0.250 213 T C 1.494 176.167 174.700 -0.044 0.000 1.060 213 T CA 0.344 62.424 62.100 -0.034 0.000 1.040 213 T CB -0.085 68.806 68.868 0.037 0.000 0.971 213 T HN 0.243 nan 8.240 nan 0.000 0.497 214 E N 0.705 120.900 120.200 -0.010 0.000 2.400 214 E HA 0.185 4.536 4.350 0.002 0.000 0.195 214 E C -0.176 176.405 176.600 -0.031 0.000 1.012 214 E CA 0.175 56.564 56.400 -0.020 0.000 0.875 214 E CB 0.359 30.055 29.700 -0.007 0.000 0.859 214 E HN 0.431 nan 8.360 nan 0.000 0.498 215 D N -1.531 118.861 120.400 -0.013 0.000 2.602 215 D HA 0.187 4.828 4.640 0.002 0.000 0.236 215 D C -1.222 175.028 176.300 -0.084 0.000 1.209 215 D CA -0.750 53.215 54.000 -0.059 0.000 0.831 215 D CB 0.888 41.625 40.800 -0.105 0.000 1.478 215 D HN -0.248 nan 8.370 nan 0.000 0.438 216 F N 1.290 121.173 119.950 -0.111 0.000 2.506 216 F HA 0.312 4.840 4.527 0.001 0.000 0.351 216 F C 0.679 176.281 175.800 -0.330 0.000 1.136 216 F CA 0.712 58.649 58.000 -0.105 0.000 1.298 216 F CB 0.519 39.444 39.000 -0.125 0.000 1.145 216 F HN 0.235 nan 8.300 nan 0.000 0.593 217 H N -0.530 118.532 119.070 -0.013 0.000 2.851 217 H HA 0.500 5.056 4.556 0.001 0.000 0.372 217 H C -1.178 173.803 175.328 -0.578 0.000 1.158 217 H CA -0.892 54.974 56.048 -0.304 0.000 1.159 217 H CB 1.634 31.168 29.762 -0.380 0.000 1.757 217 H HN 0.248 nan 8.280 nan 0.000 0.546 218 V N 3.627 123.360 119.914 -0.301 0.000 2.368 218 V HA 0.187 4.308 4.120 0.002 0.000 0.266 218 V C -0.701 175.238 176.094 -0.258 0.000 1.045 218 V CA -0.271 61.916 62.300 -0.188 0.000 0.899 218 V CB -0.607 31.256 31.823 0.067 0.000 1.006 218 V HN 0.488 nan 8.190 nan 0.000 0.470 219 F N 3.293 123.299 119.950 0.093 0.000 2.415 219 F HA 0.798 5.326 4.527 0.002 0.000 0.348 219 F C 0.826 176.583 175.800 -0.071 0.000 1.119 219 F CA -0.410 57.615 58.000 0.042 0.000 1.069 219 F CB 1.838 40.935 39.000 0.160 0.000 1.124 219 F HN 0.562 nan 8.300 nan 0.000 0.472 220 G N 2.675 111.178 108.800 -0.496 0.000 2.690 220 G HA2 0.712 4.673 3.960 0.002 0.000 0.291 220 G HA3 0.712 4.673 3.960 0.002 0.000 0.291 220 G C -1.636 172.679 174.900 -0.976 0.000 1.403 220 G CA -0.935 43.643 45.100 -0.870 0.000 0.864 220 G HN 0.721 nan 8.290 nan 0.000 0.480 221 I N -1.550 118.682 120.570 -0.563 0.000 2.530 221 I HA 0.761 4.932 4.170 0.002 0.000 0.297 221 I C -0.734 175.280 176.117 -0.171 0.000 1.011 221 I CA -1.377 59.627 61.300 -0.494 0.000 1.107 221 I CB 2.356 39.916 38.000 -0.735 0.000 1.285 221 I HN 0.162 nan 8.210 nan 0.000 0.436 222 V N 4.500 124.393 119.914 -0.034 0.000 2.348 222 V HA 0.177 4.298 4.120 0.002 0.000 0.270 222 V C -0.993 174.994 176.094 -0.179 0.000 1.037 222 V CA -0.066 62.150 62.300 -0.141 0.000 0.872 222 V CB 0.649 32.516 31.823 0.074 0.000 1.002 222 V HN 0.765 nan 8.190 nan 0.000 0.464 223 W N 8.212 129.220 121.300 -0.486 0.000 2.296 223 W HA 0.635 5.296 4.660 0.001 0.000 0.316 223 W C -1.242 175.105 176.519 -0.287 0.000 1.022 223 W CA -1.774 55.366 57.345 -0.342 0.000 1.324 223 W CB 0.532 29.803 29.460 -0.315 0.000 1.227 223 W HN 0.498 nan 8.180 nan 0.000 0.409 224 Y N 6.788 127.231 120.300 0.238 0.000 2.488 224 Y HA 0.350 4.900 4.550 0.001 0.000 0.325 224 Y C -1.046 174.929 175.900 0.126 0.000 1.204 224 Y CA -2.519 55.630 58.100 0.083 0.000 1.229 224 Y CB 0.495 39.010 38.460 0.093 0.000 1.274 224 Y HN 0.223 nan 8.280 nan 0.000 0.493 225 P HA -0.141 nan 4.420 nan 0.000 0.221 225 P C 0.163 177.777 177.300 0.524 0.000 1.145 225 P CA 1.850 65.121 63.100 0.285 0.000 0.795 225 P CB 0.236 32.024 31.700 0.147 0.000 0.775 226 D N -3.046 117.535 120.400 0.302 0.000 2.540 226 D HA 0.138 4.779 4.640 0.002 0.000 0.229 226 D C 0.239 176.368 176.300 -0.284 0.000 1.250 226 D CA -0.087 53.836 54.000 -0.129 0.000 0.817 226 D CB 0.309 40.980 40.800 -0.215 0.000 1.060 226 D HN 0.037 nan 8.370 nan 0.000 0.508 227 K N 0.569 121.122 120.400 0.255 0.000 2.569 227 K HA 0.432 4.753 4.320 0.002 0.000 0.259 227 K C -1.896 174.977 176.600 0.455 0.000 0.932 227 K CA -0.570 55.863 56.287 0.245 0.000 0.833 227 K CB 1.862 34.435 32.500 0.122 0.000 1.340 227 K HN -0.067 nan 8.250 nan 0.000 0.429 228 I N 3.408 124.141 120.570 0.272 0.000 2.509 228 I HA 0.407 4.578 4.170 0.002 0.000 0.293 228 I C -0.744 175.277 176.117 -0.160 0.000 1.020 228 I CA -0.843 60.386 61.300 -0.119 0.000 1.088 228 I CB 2.063 39.662 38.000 -0.670 0.000 1.267 228 I HN 0.355 nan 8.210 nan 0.000 0.430 229 K N 5.810 126.121 120.400 -0.148 0.000 2.397 229 K HA 0.459 4.780 4.320 0.002 0.000 0.253 229 K C -1.571 175.057 176.600 0.047 0.000 0.932 229 K CA -0.679 55.716 56.287 0.179 0.000 0.795 229 K CB 2.301 35.051 32.500 0.417 0.000 1.159 229 K HN 0.452 nan 8.250 nan 0.000 0.424 230 W N 3.626 124.874 121.300 -0.087 0.000 2.496 230 W HA 0.296 4.957 4.660 0.001 0.000 0.327 230 W C -0.270 175.971 176.519 -0.464 0.000 1.086 230 W CA -0.568 56.546 57.345 -0.384 0.000 1.222 230 W CB 1.347 30.362 29.460 -0.741 0.000 1.304 230 W HN 0.572 nan 8.180 nan 0.000 0.547 231 Y N -0.598 119.561 120.300 -0.234 0.000 2.581 231 Y HA 0.736 5.287 4.550 0.001 0.000 0.345 231 Y C -1.460 174.466 175.900 0.044 0.000 1.036 231 Y CA -1.596 56.296 58.100 -0.347 0.000 1.042 231 Y CB 0.699 38.487 38.460 -1.119 0.000 1.289 231 Y HN 0.020 nan 8.280 nan 0.000 0.471 232 V N 2.612 122.623 119.914 0.161 0.000 2.483 232 V HA 0.296 4.417 4.120 0.002 0.000 0.297 232 V C -0.911 175.240 176.094 0.095 0.000 1.027 232 V CA -0.999 61.349 62.300 0.081 0.000 0.855 232 V CB 1.218 33.044 31.823 0.005 0.000 0.995 232 V HN 0.930 nan 8.190 nan 0.000 0.424 233 D N 4.226 124.703 120.400 0.127 0.000 2.686 233 D HA -0.200 4.441 4.640 0.002 0.000 0.235 233 D C 1.403 177.734 176.300 0.052 0.000 1.160 233 D CA 1.839 55.895 54.000 0.093 0.000 0.645 233 D CB -1.034 39.822 40.800 0.093 0.000 1.039 233 D HN 1.456 nan 8.370 nan 0.000 0.423 234 G N -1.338 107.458 108.800 -0.008 0.000 2.184 234 G HA2 -0.349 3.612 3.960 0.002 0.000 0.264 234 G HA3 -0.349 3.612 3.960 0.002 0.000 0.264 234 G C 0.534 175.427 174.900 -0.011 0.000 0.975 234 G CA 0.678 45.691 45.100 -0.145 0.000 0.642 234 G HN 0.534 nan 8.290 nan 0.000 0.536 235 T N 1.609 116.176 114.554 0.020 0.000 2.723 235 T HA 0.534 4.885 4.350 0.002 0.000 0.297 235 T C -0.007 174.744 174.700 0.085 0.000 0.925 235 T CA -0.141 62.013 62.100 0.091 0.000 1.030 235 T CB 0.373 69.263 68.868 0.036 0.000 0.905 235 T HN 0.208 nan 8.240 nan 0.000 0.502 236 F N 3.473 123.531 119.950 0.180 0.000 2.427 236 F HA 0.311 4.839 4.527 0.001 0.000 0.352 236 F C 0.963 176.913 175.800 0.249 0.000 1.100 236 F CA -0.464 57.663 58.000 0.211 0.000 1.191 236 F CB 0.673 39.770 39.000 0.162 0.000 1.128 236 F HN 0.714 nan 8.300 nan 0.000 0.533 237 Y N -0.322 120.177 120.300 0.332 0.000 2.476 237 Y HA 0.411 4.961 4.550 0.001 0.000 0.261 237 Y C -0.440 175.662 175.900 0.336 0.000 1.077 237 Y CA -0.461 57.811 58.100 0.286 0.000 1.240 237 Y CB 0.069 38.658 38.460 0.216 0.000 1.317 237 Y HN 0.529 nan 8.280 nan 0.000 0.540 238 H N 1.075 120.046 119.070 -0.164 0.000 2.996 238 H HA 0.632 5.189 4.556 0.001 0.000 0.368 238 H C -1.744 173.751 175.328 0.278 0.000 1.185 238 H CA -1.307 54.682 56.048 -0.098 0.000 1.160 238 H CB 2.357 31.746 29.762 -0.622 0.000 1.820 238 H HN 0.349 nan 8.280 nan 0.000 0.547 239 E N 3.411 123.603 120.200 -0.012 0.000 2.335 239 E HA 0.547 4.898 4.350 0.002 0.000 0.280 239 E C -1.901 174.667 176.600 -0.054 0.000 0.918 239 E CA -0.764 55.702 56.400 0.109 0.000 0.765 239 E CB 2.043 31.825 29.700 0.137 0.000 1.218 239 E HN 0.329 nan 8.360 nan 0.000 0.425 240 V N 2.529 122.523 119.914 0.132 0.000 2.686 240 V HA 0.495 4.616 4.120 0.002 0.000 0.306 240 V C -0.077 176.114 176.094 0.163 0.000 1.065 240 V CA -0.622 61.758 62.300 0.133 0.000 0.894 240 V CB 1.702 33.647 31.823 0.204 0.000 1.004 240 V HN 0.849 nan 8.190 nan 0.000 0.424 241 T N 0.123 114.675 114.554 -0.003 0.000 2.932 241 T HA 0.449 4.800 4.350 0.002 0.000 0.289 241 T C 0.810 175.117 174.700 -0.655 0.000 1.039 241 T CA -0.593 61.326 62.100 -0.301 0.000 1.024 241 T CB 2.204 70.943 68.868 -0.216 0.000 1.090 241 T HN 0.610 nan 8.240 nan 0.000 0.496 242 K N 0.372 120.005 120.400 -1.279 0.000 2.032 242 K HA -0.198 4.123 4.320 0.002 0.000 0.209 242 K C 1.789 178.145 176.600 -0.408 0.000 1.048 242 K CA 1.944 57.520 56.287 -1.186 0.000 0.927 242 K CB -0.210 31.574 32.500 -1.193 0.000 0.712 242 K HN 0.683 nan 8.250 nan 0.000 0.441 243 E N 0.772 120.782 120.200 -0.317 0.000 2.058 243 E HA -0.212 4.139 4.350 0.002 0.000 0.194 243 E C 2.130 178.666 176.600 -0.108 0.000 0.997 243 E CA 1.555 57.855 56.400 -0.167 0.000 0.801 243 E CB -0.108 29.507 29.700 -0.142 0.000 0.746 243 E HN 0.381 nan 8.360 nan 0.000 0.450 244 Q N -0.093 119.646 119.800 -0.102 0.000 2.020 244 Q HA -0.138 4.202 4.340 0.002 0.000 0.202 244 Q C 2.298 178.280 176.000 -0.030 0.000 0.982 244 Q CA 1.637 57.410 55.803 -0.049 0.000 0.838 244 Q CB -0.178 28.546 28.738 -0.023 0.000 0.899 244 Q HN 0.156 nan 8.270 nan 0.000 0.423 245 V N 1.236 121.148 119.914 -0.004 0.000 2.332 245 V HA -0.281 3.840 4.120 0.002 0.000 0.248 245 V C 1.923 178.037 176.094 0.035 0.000 1.055 245 V CA 2.046 64.350 62.300 0.007 0.000 1.038 245 V CB -0.499 31.410 31.823 0.142 0.000 0.651 245 V HN 0.376 nan 8.190 nan 0.000 0.450 246 E N 0.029 120.250 120.200 0.034 0.000 2.106 246 E HA -0.137 4.214 4.350 0.002 0.000 0.192 246 E C 2.329 178.905 176.600 -0.040 0.000 0.984 246 E CA 1.103 57.515 56.400 0.020 0.000 0.806 246 E CB -0.318 29.390 29.700 0.013 0.000 0.750 246 E HN 0.599 nan 8.360 nan 0.000 0.458 247 A N 1.087 123.876 122.820 -0.052 0.000 1.978 247 A HA -0.172 4.149 4.320 0.002 0.000 0.220 247 A C 2.064 179.589 177.584 -0.099 0.000 1.170 247 A CA 1.227 53.225 52.037 -0.065 0.000 0.636 247 A CB -0.415 18.554 19.000 -0.053 0.000 0.810 247 A HN 0.177 nan 8.150 nan 0.000 0.448 248 M N -1.379 118.147 119.600 -0.123 0.000 2.630 248 M HA 0.068 4.549 4.480 0.002 0.000 0.254 248 M C 1.336 177.325 176.300 -0.520 0.000 1.092 248 M CA 0.894 56.050 55.300 -0.240 0.000 1.087 248 M CB -0.024 32.497 32.600 -0.130 0.000 1.453 248 M HN 0.681 nan 8.290 nan 0.000 0.509 249 G N -0.010 108.591 108.800 -0.331 0.000 2.136 249 G HA2 -0.262 3.699 3.960 0.002 0.000 0.242 249 G HA3 -0.262 3.699 3.960 0.002 0.000 0.242 249 G C -0.470 174.280 174.900 -0.250 0.000 0.989 249 G CA -0.178 44.742 45.100 -0.300 0.000 0.682 249 G HN 0.420 nan 8.290 nan 0.000 0.522 250 Y N -0.177 120.171 120.300 0.080 0.000 2.567 250 Y HA 0.663 5.213 4.550 0.001 0.000 0.333 250 Y C 0.569 176.584 175.900 0.191 0.000 1.106 250 Y CA -1.895 56.300 58.100 0.157 0.000 1.157 250 Y CB 0.975 39.581 38.460 0.243 0.000 1.277 250 Y HN 0.169 nan 8.280 nan 0.000 0.490 251 E N 2.385 122.850 120.200 0.441 0.000 2.259 251 E HA 0.014 4.365 4.350 0.002 0.000 0.281 251 E C -1.114 175.753 176.600 0.445 0.000 1.027 251 E CA -0.469 56.133 56.400 0.337 0.000 0.838 251 E CB 0.624 30.447 29.700 0.206 0.000 1.066 251 E HN 0.693 nan 8.360 nan 0.000 0.401 252 W N 6.376 127.804 121.300 0.213 0.000 2.322 252 W HA 0.259 4.920 4.660 0.001 0.000 0.307 252 W C -0.290 176.297 176.519 0.114 0.000 1.220 252 W CA -0.596 56.903 57.345 0.257 0.000 1.210 252 W CB 1.154 30.756 29.460 0.237 0.000 1.223 252 W HN 0.423 nan 8.180 nan 0.000 0.511 253 V N 4.087 123.628 119.914 -0.622 0.000 3.159 253 V HA 0.225 4.346 4.120 0.002 0.000 0.333 253 V C -0.217 175.422 176.094 -0.757 0.000 1.424 253 V CA 0.091 62.001 62.300 -0.650 0.000 1.125 253 V CB -1.040 30.413 31.823 -0.616 0.000 1.075 253 V HN 0.433 nan 8.190 nan 0.000 0.482 254 F N 2.025 121.634 119.950 -0.568 0.000 2.750 254 F HA 0.408 4.936 4.527 0.002 0.000 0.297 254 F C 0.818 176.843 175.800 0.374 0.000 1.138 254 F CA -0.710 57.157 58.000 -0.222 0.000 1.346 254 F CB 0.197 38.711 39.000 -0.811 0.000 0.965 254 F HN 0.342 nan 8.300 nan 0.000 0.514 255 D N -0.867 119.781 120.400 0.413 0.000 2.738 255 D HA 0.167 4.808 4.640 0.002 0.000 0.246 255 D C 0.189 176.651 176.300 0.270 0.000 1.270 255 D CA -0.092 54.137 54.000 0.382 0.000 0.833 255 D CB 0.156 41.191 40.800 0.392 0.000 1.040 255 D HN -0.032 nan 8.370 nan 0.000 0.487 256 K N 0.034 120.668 120.400 0.389 0.000 2.495 256 K HA 0.465 4.785 4.320 0.002 0.000 0.268 256 K C -3.053 173.841 176.600 0.490 0.000 1.008 256 K CA -2.039 54.435 56.287 0.312 0.000 0.882 256 K CB 1.370 33.991 32.500 0.202 0.000 1.443 256 K HN -0.149 nan 8.250 nan 0.000 0.447 257 P HA 0.169 nan 4.420 nan 0.000 0.268 257 P C -0.911 176.631 177.300 0.402 0.000 1.204 257 P CA 0.244 63.541 63.100 0.327 0.000 0.768 257 P CB 0.193 31.956 31.700 0.105 0.000 0.842 258 F N 2.298 122.415 119.950 0.278 0.000 2.563 258 F HA 0.466 4.994 4.527 0.002 0.000 0.316 258 F C 0.242 176.090 175.800 0.080 0.000 1.076 258 F CA -0.537 57.526 58.000 0.106 0.000 0.921 258 F CB 1.170 40.171 39.000 0.002 0.000 1.209 258 F HN 0.310 nan 8.300 nan 0.000 0.462 259 Y N -0.036 120.290 120.300 0.043 0.000 2.568 259 Y HA 0.852 5.403 4.550 0.002 0.000 0.327 259 Y C -0.763 175.096 175.900 -0.069 0.000 1.163 259 Y CA -1.657 56.395 58.100 -0.079 0.000 1.219 259 Y CB 0.670 39.012 38.460 -0.196 0.000 1.308 259 Y HN 0.392 nan 8.280 nan 0.000 0.503 260 I N 2.190 122.798 120.570 0.063 0.000 2.437 260 I HA 0.387 4.558 4.170 0.002 0.000 0.298 260 I C -0.960 175.168 176.117 0.019 0.000 0.984 260 I CA -0.701 60.619 61.300 0.033 0.000 1.214 260 I CB 1.473 39.604 38.000 0.217 0.000 1.365 260 I HN 0.493 nan 8.210 nan 0.000 0.469 261 I N 6.445 126.891 120.570 -0.206 0.000 2.533 261 I HA 0.435 4.606 4.170 0.002 0.000 0.290 261 I C -0.843 175.223 176.117 -0.085 0.000 1.056 261 I CA -0.181 60.904 61.300 -0.360 0.000 1.057 261 I CB 1.895 39.139 38.000 -1.260 0.000 1.240 261 I HN 0.298 nan 8.210 nan 0.000 0.423 262 L N 6.838 128.074 121.223 0.022 0.000 2.362 262 L HA 0.657 4.998 4.340 0.002 0.000 0.275 262 L C -0.866 175.956 176.870 -0.080 0.000 0.998 262 L CA -0.461 54.407 54.840 0.047 0.000 0.820 262 L CB 1.617 43.626 42.059 -0.084 0.000 1.270 262 L HN 0.797 nan 8.230 nan 0.000 0.415 263 N N 3.332 122.023 118.700 -0.015 0.000 2.598 263 N HA 0.321 5.062 4.740 0.002 0.000 0.263 263 N C -2.039 173.453 175.510 -0.030 0.000 1.254 263 N CA -0.750 52.233 53.050 -0.112 0.000 0.863 263 N CB 2.576 40.937 38.487 -0.210 0.000 1.586 263 N HN 0.384 nan 8.380 nan 0.000 0.491 264 L N 1.306 122.551 121.223 0.036 0.000 2.324 264 L HA 0.711 5.052 4.340 0.002 0.000 0.274 264 L C -0.219 176.774 176.870 0.204 0.000 1.012 264 L CA -0.428 54.473 54.840 0.102 0.000 0.859 264 L CB 0.496 42.613 42.059 0.097 0.000 1.224 264 L HN 0.817 nan 8.230 nan 0.000 0.429 265 A N 4.210 127.104 122.820 0.124 0.000 2.304 265 A HA 0.746 5.067 4.320 0.002 0.000 0.271 265 A C -0.727 176.974 177.584 0.195 0.000 1.091 265 A CA -0.421 51.696 52.037 0.133 0.000 0.812 265 A CB 0.879 19.873 19.000 -0.009 0.000 1.056 265 A HN 0.516 nan 8.150 nan 0.000 0.489 266 V N 1.344 121.345 119.914 0.145 0.000 2.483 266 V HA 0.671 4.792 4.120 0.002 0.000 0.297 266 V C 0.642 176.772 176.094 0.061 0.000 1.027 266 V CA 0.491 62.838 62.300 0.078 0.000 0.855 266 V CB 0.444 32.248 31.823 -0.032 0.000 0.995 266 V HN 2.178 nan 8.190 nan 0.000 0.424 267 G N 3.292 112.129 108.800 0.062 0.000 2.828 267 G HA2 0.453 4.413 3.960 0.002 0.000 0.463 267 G HA3 0.453 4.413 3.960 0.002 0.000 0.463 267 G C 0.144 175.168 174.900 0.206 0.000 1.394 267 G CA -0.228 44.914 45.100 0.070 0.000 0.862 267 G HN 2.462 nan 8.290 nan 0.000 0.540 268 G N -2.439 106.452 108.800 0.152 0.000 2.334 268 G HA2 0.442 4.403 3.960 0.002 0.000 0.566 268 G HA3 0.442 4.403 3.960 0.002 0.000 0.566 268 G C 0.146 175.105 174.900 0.099 0.000 1.413 268 G CA 0.418 45.660 45.100 0.236 0.000 0.993 268 G HN 2.093 nan 8.290 nan 0.000 0.642 269 Y N -0.272 120.047 120.300 0.032 0.000 2.081 269 Y HA -0.101 4.449 4.550 0.001 0.000 0.280 269 Y C 2.491 178.360 175.900 -0.052 0.000 1.163 269 Y CA 3.321 61.417 58.100 -0.007 0.000 1.135 269 Y CB -0.143 38.328 38.460 0.019 0.000 0.970 269 Y HN 0.678 nan 8.280 nan 0.000 0.498 270 W N 1.996 123.229 121.300 -0.111 0.000 2.408 270 W HA -0.040 4.621 4.660 0.001 0.000 0.311 270 W C -0.551 175.687 176.519 -0.468 0.000 1.190 270 W CA 1.423 58.574 57.345 -0.323 0.000 1.321 270 W CB -1.719 27.386 29.460 -0.592 0.000 1.143 270 W HN 0.171 nan 8.180 nan 0.000 0.501 271 P HA 0.120 nan 4.420 nan 0.000 0.225 271 P C 0.620 177.698 177.300 -0.370 0.000 1.156 271 P CA 1.868 64.633 63.100 -0.558 0.000 0.787 271 P CB -0.018 31.370 31.700 -0.520 0.000 0.802 272 G N 0.705 109.346 108.800 -0.265 0.000 2.846 272 G HA2 -0.198 3.763 3.960 0.002 0.000 0.660 272 G HA3 -0.198 3.763 3.960 0.002 0.000 0.660 272 G C -0.629 174.185 174.900 -0.142 0.000 1.464 272 G CA -0.673 44.302 45.100 -0.208 0.000 0.891 272 G HN 0.250 nan 8.290 nan 0.000 0.552 273 N N 1.838 120.482 118.700 -0.095 0.000 2.453 273 N HA 0.450 5.190 4.740 0.002 0.000 0.253 273 N C -1.660 173.822 175.510 -0.047 0.000 1.252 273 N CA -0.753 52.270 53.050 -0.045 0.000 0.917 273 N CB 0.447 38.933 38.487 -0.002 0.000 1.117 273 N HN 0.508 nan 8.380 nan 0.000 0.442 274 P HA 0.073 nan 4.420 nan 0.000 0.270 274 P C -0.706 176.645 177.300 0.084 0.000 1.223 274 P CA -0.139 62.989 63.100 0.047 0.000 0.785 274 P CB 0.586 32.389 31.700 0.171 0.000 0.923 275 D N -0.671 119.780 120.400 0.084 0.000 2.654 275 D HA 0.411 5.052 4.640 0.002 0.000 0.255 275 D C 1.077 177.448 176.300 0.119 0.000 1.101 275 D CA -0.981 53.066 54.000 0.078 0.000 1.116 275 D CB -0.185 40.630 40.800 0.024 0.000 1.348 275 D HN 0.207 nan 8.370 nan 0.000 0.609 276 A N -0.739 122.134 122.820 0.089 0.000 2.076 276 A HA -0.100 4.221 4.320 0.002 0.000 0.220 276 A C 1.874 179.512 177.584 0.090 0.000 1.160 276 A CA 2.455 54.548 52.037 0.093 0.000 0.653 276 A CB -1.345 17.690 19.000 0.059 0.000 0.801 276 A HN 0.723 nan 8.150 nan 0.000 0.455 277 T N -3.679 110.913 114.554 0.065 0.000 3.067 277 T HA 0.052 4.403 4.350 0.002 0.000 0.257 277 T C 0.757 175.477 174.700 0.034 0.000 1.105 277 T CA 0.829 62.955 62.100 0.043 0.000 1.104 277 T CB -0.696 68.184 68.868 0.019 0.000 0.925 277 T HN 0.216 nan 8.240 nan 0.000 0.498 278 T N 5.209 119.789 114.554 0.044 0.000 2.765 278 T HA 0.263 4.614 4.350 0.002 0.000 0.284 278 T C -2.572 172.088 174.700 -0.065 0.000 0.946 278 T CA -0.785 61.283 62.100 -0.053 0.000 1.185 278 T CB 0.454 69.282 68.868 -0.066 0.000 0.887 278 T HN 0.296 nan 8.240 nan 0.000 0.532 279 P HA 0.231 nan 4.420 nan 0.000 0.271 279 P C -0.310 176.918 177.300 -0.119 0.000 1.226 279 P CA -0.173 62.900 63.100 -0.045 0.000 0.765 279 P CB 0.323 31.999 31.700 -0.041 0.000 0.835 280 F N 2.969 122.967 119.950 0.081 0.000 2.688 280 F HA 0.252 4.780 4.527 0.002 0.000 0.310 280 F C -1.677 174.187 175.800 0.107 0.000 1.098 280 F CA -1.340 56.725 58.000 0.107 0.000 1.228 280 F CB 0.614 39.705 39.000 0.151 0.000 1.042 280 F HN 0.211 nan 8.300 nan 0.000 0.557 281 P HA 0.212 nan 4.420 nan 0.000 0.283 281 P C -0.784 176.599 177.300 0.138 0.000 1.412 281 P CA 0.209 63.441 63.100 0.221 0.000 0.912 281 P CB 1.077 32.871 31.700 0.157 0.000 1.132 282 A N 4.362 127.265 122.820 0.138 0.000 2.253 282 A HA 0.393 4.714 4.320 0.002 0.000 0.316 282 A C 0.028 177.631 177.584 0.031 0.000 1.327 282 A CA -0.599 51.438 52.037 -0.000 0.000 0.917 282 A CB 0.246 19.151 19.000 -0.158 0.000 1.162 282 A HN 0.322 nan 8.150 nan 0.000 0.535 283 K N 2.651 123.050 120.400 -0.002 0.000 2.263 283 K HA 0.351 4.672 4.320 0.002 0.000 0.272 283 K C -0.512 176.041 176.600 -0.078 0.000 1.033 283 K CA -0.039 56.231 56.287 -0.029 0.000 0.884 283 K CB 1.581 34.071 32.500 -0.017 0.000 1.107 283 K HN 0.829 nan 8.250 nan 0.000 0.460 284 M N 4.560 124.105 119.600 -0.092 0.000 2.077 284 M HA 0.185 4.666 4.480 0.002 0.000 0.348 284 M C -1.277 174.922 176.300 -0.169 0.000 1.252 284 M CA -0.643 54.582 55.300 -0.125 0.000 1.096 284 M CB 0.574 33.116 32.600 -0.097 0.000 1.568 284 M HN 0.231 nan 8.290 nan 0.000 0.456 285 V N 6.531 126.344 119.914 -0.169 0.000 2.328 285 V HA 0.344 4.465 4.120 0.002 0.000 0.278 285 V C -0.413 175.678 176.094 -0.006 0.000 1.021 285 V CA -0.741 61.489 62.300 -0.116 0.000 0.838 285 V CB 1.212 32.984 31.823 -0.084 0.000 0.999 285 V HN 0.638 nan 8.190 nan 0.000 0.447 286 V N 3.760 123.601 119.914 -0.122 0.000 2.328 286 V HA 0.247 4.368 4.120 0.002 0.000 0.278 286 V C 0.983 177.053 176.094 -0.041 0.000 1.021 286 V CA -0.223 62.004 62.300 -0.122 0.000 0.838 286 V CB 1.287 32.908 31.823 -0.336 0.000 0.999 286 V HN 0.872 nan 8.190 nan 0.000 0.447 287 D N 3.676 124.098 120.400 0.037 0.000 2.117 287 D HA -0.040 4.601 4.640 0.002 0.000 0.198 287 D C 0.215 176.684 176.300 0.281 0.000 0.982 287 D CA 1.710 55.710 54.000 0.001 0.000 0.828 287 D CB 0.282 40.881 40.800 -0.336 0.000 0.967 287 D HN 0.670 nan 8.370 nan 0.000 0.464 288 Y N -3.238 117.203 120.300 0.235 0.000 2.656 288 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 288 Y C -1.556 174.451 175.900 0.178 0.000 1.179 288 Y CA -1.554 56.664 58.100 0.197 0.000 1.050 288 Y CB 0.904 39.387 38.460 0.039 0.000 1.308 288 Y HN -0.290 nan 8.280 nan 0.000 0.456 289 V N 2.415 122.544 119.914 0.359 0.000 2.588 289 V HA 0.721 4.842 4.120 0.002 0.000 0.304 289 V C -0.571 175.665 176.094 0.237 0.000 1.042 289 V CA -0.926 61.574 62.300 0.334 0.000 0.877 289 V CB 1.754 33.877 31.823 0.499 0.000 0.996 289 V HN 0.823 nan 8.190 nan 0.000 0.425 290 R N 2.572 123.262 120.500 0.315 0.000 2.686 290 R HA 0.849 5.190 4.340 0.002 0.000 0.283 290 R C -1.753 174.615 176.300 0.114 0.000 0.978 290 R CA -0.714 55.450 56.100 0.106 0.000 0.897 290 R CB 2.744 33.075 30.300 0.053 0.000 1.192 290 R HN 0.505 nan 8.270 nan 0.000 0.457 291 V N 3.314 123.181 119.914 -0.078 0.000 2.531 291 V HA 0.446 4.567 4.120 0.002 0.000 0.301 291 V C -1.266 174.689 176.094 -0.232 0.000 1.034 291 V CA -0.840 61.368 62.300 -0.153 0.000 0.865 291 V CB 1.531 33.014 31.823 -0.568 0.000 0.995 291 V HN 0.622 nan 8.190 nan 0.000 0.424 292 Y N 1.575 121.873 120.300 -0.003 0.000 2.429 292 Y HA 0.600 5.152 4.550 0.002 0.000 0.342 292 Y C 0.624 176.663 175.900 0.232 0.000 1.004 292 Y CA -0.382 57.781 58.100 0.105 0.000 1.075 292 Y CB 2.269 40.802 38.460 0.122 0.000 1.214 292 Y HN 0.553 nan 8.280 nan 0.000 0.455 293 S N 2.499 118.452 115.700 0.421 0.000 2.578 293 S HA 0.363 4.834 4.470 0.002 0.000 0.283 293 S C -0.880 174.004 174.600 0.473 0.000 1.195 293 S CA -0.695 57.748 58.200 0.405 0.000 1.050 293 S CB 0.235 63.573 63.200 0.230 0.000 1.012 293 S HN 0.477 nan 8.310 nan 0.000 0.511 294 F N 5.054 125.134 119.950 0.216 0.000 2.578 294 F HA 0.260 4.788 4.527 0.001 0.000 0.381 294 F C 0.930 176.607 175.800 -0.205 0.000 1.069 294 F CA 0.331 58.133 58.000 -0.331 0.000 1.231 294 F CB 0.712 39.428 39.000 -0.474 0.000 1.086 294 F HN 0.327 nan 8.300 nan 0.000 0.564 295 V N 4.081 123.411 119.914 -0.975 0.000 2.743 295 V HA 0.300 4.421 4.120 0.002 0.000 0.237 295 V C 0.203 175.643 176.094 -1.091 0.000 1.113 295 V CA 1.317 63.171 62.300 -0.743 0.000 1.141 295 V CB 0.261 31.870 31.823 -0.357 0.000 0.873 295 V HN 0.929 nan 8.190 nan 0.000 0.486 296 S N -1.459 113.416 115.700 -1.374 0.000 2.588 296 S HA 0.800 5.271 4.470 0.002 0.000 0.269 296 S C -0.219 174.038 174.600 -0.571 0.000 1.157 296 S CA 0.203 57.894 58.200 -0.848 0.000 0.824 296 S CB 1.192 64.165 63.200 -0.378 0.000 1.126 296 S HN 2.134 nan 8.310 nan 0.000 0.464 297 G N 0.000 108.747 108.800 -0.088 0.000 5.446 297 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 297 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 297 G CA 0.000 45.125 45.100 0.042 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925