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 1xe6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKCTTA DATA SEQUENCE GCLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.556 174.600 -0.073 0.000 1.055 1 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 1 S CB 0.000 63.112 63.200 -0.147 0.000 0.593 2 S N -0.616 115.052 115.700 -0.053 0.000 2.933 2 S HA 0.321 4.790 4.470 -0.001 0.000 0.236 2 S C -0.455 174.137 174.600 -0.013 0.000 0.836 2 S CA -0.567 57.615 58.200 -0.029 0.000 1.298 2 S CB -0.724 62.462 63.200 -0.023 0.000 1.243 2 S HN 0.669 nan 8.310 nan 0.000 0.607 3 N N 1.556 120.248 118.700 -0.013 0.000 2.741 3 N HA 0.410 5.149 4.740 -0.001 0.000 0.310 3 N C -1.557 173.960 175.510 0.012 0.000 1.295 3 N CA -0.439 52.618 53.050 0.011 0.000 0.893 3 N CB 0.842 39.350 38.487 0.034 0.000 1.247 3 N HN 0.184 nan 8.380 nan 0.000 0.596 4 D N 0.416 120.833 120.400 0.027 0.000 2.479 4 D HA 0.178 4.817 4.640 -0.001 0.000 0.218 4 D C -0.984 175.346 176.300 0.050 0.000 1.131 4 D CA -0.321 53.696 54.000 0.029 0.000 0.916 4 D CB -0.346 40.465 40.800 0.019 0.000 1.022 4 D HN 0.169 nan 8.370 nan 0.000 0.515 5 N N 3.689 122.425 118.700 0.061 0.000 2.422 5 N HA 0.221 4.960 4.740 -0.001 0.000 0.264 5 N C -0.548 175.105 175.510 0.238 0.000 1.063 5 N CA -0.217 52.914 53.050 0.134 0.000 0.959 5 N CB 1.235 39.708 38.487 -0.024 0.000 1.087 5 N HN 0.368 nan 8.380 nan 0.000 0.483 6 I N 1.322 122.047 120.570 0.258 0.000 2.355 6 I HA 0.114 4.283 4.170 -0.001 0.000 0.288 6 I C 0.830 177.073 176.117 0.210 0.000 0.999 6 I CA -0.455 60.963 61.300 0.197 0.000 1.163 6 I CB 1.221 39.274 38.000 0.089 0.000 1.316 6 I HN 0.333 nan 8.210 nan 0.000 0.454 7 E N 6.157 126.439 120.200 0.137 0.000 2.383 7 E HA 0.377 4.726 4.350 -0.001 0.000 0.264 7 E C -1.166 175.362 176.600 -0.120 0.000 1.050 7 E CA -0.296 56.002 56.400 -0.170 0.000 0.896 7 E CB 0.777 30.380 29.700 -0.163 0.000 0.982 7 E HN 0.467 nan 8.360 nan 0.000 0.424 8 L N 4.204 125.283 121.223 -0.240 0.000 2.341 8 L HA 0.407 4.746 4.340 -0.001 0.000 0.278 8 L C -0.654 176.179 176.870 -0.061 0.000 1.005 8 L CA -1.163 53.632 54.840 -0.075 0.000 0.818 8 L CB 1.682 43.646 42.059 -0.158 0.000 1.259 8 L HN 0.356 nan 8.230 nan 0.000 0.418 9 V N -1.341 118.613 119.914 0.067 0.000 2.435 9 V HA 0.439 4.558 4.120 -0.001 0.000 0.290 9 V C -0.488 175.660 176.094 0.089 0.000 1.030 9 V CA -0.789 61.548 62.300 0.061 0.000 0.881 9 V CB 1.700 33.587 31.823 0.107 0.000 0.983 9 V HN 0.702 nan 8.190 nan 0.000 0.445 10 D N 2.992 123.395 120.400 0.006 0.000 2.350 10 D HA 0.265 4.905 4.640 -0.001 0.000 0.249 10 D C -0.820 175.532 176.300 0.086 0.000 1.119 10 D CA -0.040 53.958 54.000 -0.003 0.000 0.886 10 D CB 0.971 41.692 40.800 -0.132 0.000 1.195 10 D HN 0.638 nan 8.370 nan 0.000 0.437 11 F N 4.376 124.281 119.950 -0.074 0.000 2.303 11 F HA 0.191 4.718 4.527 -0.001 0.000 0.368 11 F C 0.301 176.127 175.800 0.043 0.000 1.105 11 F CA -0.493 57.506 58.000 -0.003 0.000 1.153 11 F CB 0.407 39.404 39.000 -0.005 0.000 1.362 11 F HN 0.365 nan 8.300 nan 0.000 0.511 12 Q N 3.048 122.640 119.800 -0.346 0.000 2.348 12 Q HA -0.357 3.982 4.340 -0.001 0.000 0.221 12 Q C 0.236 176.176 176.000 -0.100 0.000 0.735 12 Q CA 1.385 56.995 55.803 -0.323 0.000 1.351 12 Q CB -1.658 26.520 28.738 -0.933 0.000 1.640 12 Q HN 0.971 nan 8.270 nan 0.000 0.667 13 N N -1.450 117.242 118.700 -0.014 0.000 2.818 13 N HA -0.194 4.546 4.740 -0.001 0.000 0.250 13 N C 0.414 175.921 175.510 -0.004 0.000 1.108 13 N CA 1.380 54.431 53.050 0.002 0.000 0.745 13 N CB -0.911 37.586 38.487 0.016 0.000 1.104 13 N HN 0.510 nan 8.380 nan 0.000 0.557 14 I N -3.487 117.068 120.570 -0.026 0.000 3.673 14 I HA 0.305 4.474 4.170 -0.001 0.000 0.281 14 I C 0.915 177.045 176.117 0.022 0.000 1.182 14 I CA 0.505 61.814 61.300 0.016 0.000 1.391 14 I CB -0.422 37.596 38.000 0.030 0.000 1.383 14 I HN 0.110 nan 8.210 nan 0.000 0.456 15 M N 1.104 120.711 119.600 0.011 0.000 2.755 15 M HA 0.649 5.128 4.480 -0.001 0.000 0.298 15 M C -1.619 174.544 176.300 -0.230 0.000 1.251 15 M CA -0.885 54.295 55.300 -0.200 0.000 0.817 15 M CB 2.574 34.984 32.600 -0.316 0.000 1.760 15 M HN 0.132 nan 8.290 nan 0.000 0.473 16 F N -0.671 119.018 119.950 -0.435 0.000 2.643 16 F HA 0.862 5.388 4.527 -0.001 0.000 0.314 16 F C -2.132 173.378 175.800 -0.484 0.000 1.096 16 F CA -1.102 56.663 58.000 -0.393 0.000 0.953 16 F CB 1.036 39.922 39.000 -0.190 0.000 1.345 16 F HN 0.511 nan 8.300 nan 0.000 0.468 17 Y N -0.161 120.293 120.300 0.257 0.000 2.615 17 Y HA 0.841 5.390 4.550 -0.001 0.000 0.341 17 Y C 0.105 176.141 175.900 0.226 0.000 1.089 17 Y CA -1.636 56.548 58.100 0.140 0.000 1.049 17 Y CB 2.439 40.942 38.460 0.072 0.000 1.296 17 Y HN 1.044 nan 8.280 nan 0.000 0.470 18 G N 0.719 109.741 108.800 0.370 0.000 2.742 18 G HA2 0.492 4.452 3.960 -0.001 0.000 0.296 18 G HA3 0.492 4.452 3.960 -0.001 0.000 0.296 18 G C -2.059 172.983 174.900 0.238 0.000 1.436 18 G CA -0.876 44.378 45.100 0.257 0.000 0.928 18 G HN 0.333 nan 8.290 nan 0.000 0.520 19 D N 0.134 120.630 120.400 0.160 0.000 2.225 19 D HA 0.712 5.351 4.640 -0.001 0.000 0.249 19 D C 0.330 176.749 176.300 0.199 0.000 1.052 19 D CA 0.287 54.372 54.000 0.142 0.000 0.909 19 D CB 1.993 42.811 40.800 0.030 0.000 1.186 19 D HN 0.694 nan 8.370 nan 0.000 0.431 20 A N 1.243 124.244 122.820 0.302 0.000 2.566 20 A HA 0.593 4.912 4.320 -0.001 0.000 0.292 20 A C -0.759 176.983 177.584 0.263 0.000 1.112 20 A CA -0.844 51.339 52.037 0.244 0.000 0.707 20 A CB 1.485 20.599 19.000 0.189 0.000 1.302 20 A HN 0.439 nan 8.150 nan 0.000 0.409 21 E N 0.202 120.501 120.200 0.164 0.000 2.232 21 E HA 0.678 5.027 4.350 -0.001 0.000 0.265 21 E C -0.997 175.695 176.600 0.153 0.000 1.001 21 E CA -0.766 55.742 56.400 0.180 0.000 0.870 21 E CB 1.612 31.371 29.700 0.099 0.000 1.175 21 E HN 0.375 nan 8.360 nan 0.000 0.407 22 V N -0.614 119.417 119.914 0.195 0.000 2.760 22 V HA 0.679 4.798 4.120 -0.001 0.000 0.309 22 V C 0.167 176.377 176.094 0.193 0.000 1.077 22 V CA -0.170 62.140 62.300 0.018 0.000 0.910 22 V CB 1.291 32.871 31.823 -0.404 0.000 1.008 22 V HN 1.041 nan 8.190 nan 0.000 0.424 23 G N 3.069 111.986 108.800 0.195 0.000 2.733 23 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.686 23 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.686 23 G C 0.092 175.099 174.900 0.179 0.000 1.373 23 G CA 0.045 45.307 45.100 0.270 0.000 0.838 23 G HN 0.893 nan 8.290 nan 0.000 0.588 24 D N 0.502 120.999 120.400 0.161 0.000 2.183 24 D HA -0.112 4.528 4.640 -0.001 0.000 0.203 24 D C 1.298 177.654 176.300 0.093 0.000 0.969 24 D CA 1.189 55.258 54.000 0.114 0.000 0.842 24 D CB -0.286 40.576 40.800 0.104 0.000 0.957 24 D HN 0.675 nan 8.370 nan 0.000 0.484 25 N N 1.366 120.127 118.700 0.101 0.000 2.285 25 N HA -0.114 4.626 4.740 -0.001 0.000 0.262 25 N C 1.093 176.646 175.510 0.073 0.000 1.299 25 N CA -0.316 52.780 53.050 0.076 0.000 0.930 25 N CB 0.649 39.179 38.487 0.072 0.000 1.157 25 N HN -0.088 nan 8.380 nan 0.000 0.532 26 Q N -0.230 119.595 119.800 0.043 0.000 1.803 26 Q HA -0.192 4.147 4.340 -0.001 0.000 0.284 26 Q C -0.482 175.535 176.000 0.028 0.000 1.004 26 Q CA 1.679 57.492 55.803 0.017 0.000 0.889 26 Q CB -0.746 27.981 28.738 -0.018 0.000 0.949 26 Q HN 0.667 nan 8.270 nan 0.000 0.418 27 Q N 0.896 120.691 119.800 -0.008 0.000 2.409 27 Q HA -0.169 4.170 4.340 -0.001 0.000 0.363 27 Q C -2.276 173.594 176.000 -0.216 0.000 1.356 27 Q CA 0.378 56.151 55.803 -0.051 0.000 1.044 27 Q CB -1.232 27.649 28.738 0.238 0.000 1.173 27 Q HN 0.387 nan 8.270 nan 0.000 0.309 28 P HA 0.538 nan 4.420 nan 0.000 0.292 28 P C -0.706 176.032 177.300 -0.938 0.000 1.283 28 P CA -0.278 62.542 63.100 -0.465 0.000 0.835 28 P CB 0.732 32.210 31.700 -0.370 0.000 1.017 29 F N -0.784 118.989 119.950 -0.295 0.000 2.613 29 F HA 0.479 5.006 4.527 -0.001 0.000 0.314 29 F C 0.441 175.898 175.800 -0.572 0.000 1.075 29 F CA -0.458 57.236 58.000 -0.510 0.000 0.945 29 F CB 1.822 40.387 39.000 -0.726 0.000 1.310 29 F HN 0.030 nan 8.300 nan 0.000 0.467 30 T N 2.081 116.381 114.554 -0.423 0.000 2.771 30 T HA 0.591 4.940 4.350 -0.001 0.000 0.281 30 T C -1.037 173.422 174.700 -0.401 0.000 0.982 30 T CA -0.374 61.538 62.100 -0.314 0.000 0.978 30 T CB 0.423 69.129 68.868 -0.271 0.000 0.930 30 T HN 0.260 nan 8.240 nan 0.000 0.447 31 F N 1.386 121.339 119.950 0.004 0.000 2.538 31 F HA 0.578 5.104 4.527 -0.001 0.000 0.325 31 F C 0.245 176.038 175.800 -0.012 0.000 1.066 31 F CA -1.291 56.682 58.000 -0.044 0.000 0.946 31 F CB 1.467 40.422 39.000 -0.075 0.000 1.199 31 F HN 0.363 nan 8.300 nan 0.000 0.473 32 I N 3.680 124.282 120.570 0.055 0.000 2.337 32 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 32 I C -0.754 175.304 176.117 -0.098 0.000 1.046 32 I CA -0.099 61.109 61.300 -0.154 0.000 1.324 32 I CB 0.539 38.250 38.000 -0.482 0.000 1.409 32 I HN 0.267 nan 8.210 nan 0.000 0.494 33 L N 6.922 128.106 121.223 -0.064 0.000 2.260 33 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 33 L C -0.495 176.344 176.870 -0.053 0.000 1.057 33 L CA -0.156 54.696 54.840 0.020 0.000 0.811 33 L CB 0.586 42.821 42.059 0.293 0.000 1.184 33 L HN 0.510 nan 8.230 nan 0.000 0.429 34 D N 1.068 121.436 120.400 -0.052 0.000 2.378 34 D HA 0.101 4.740 4.640 -0.001 0.000 0.265 34 D C 1.196 177.532 176.300 0.060 0.000 1.229 34 D CA -0.328 53.649 54.000 -0.039 0.000 0.914 34 D CB 1.093 41.876 40.800 -0.028 0.000 1.140 34 D HN 0.568 nan 8.370 nan 0.000 0.516 35 T N -0.828 113.752 114.554 0.043 0.000 2.996 35 T HA -0.063 4.286 4.350 -0.001 0.000 0.271 35 T C 1.887 176.813 174.700 0.377 0.000 1.126 35 T CA 0.749 62.969 62.100 0.200 0.000 1.103 35 T CB -0.047 68.765 68.868 -0.093 0.000 0.870 35 T HN 0.312 nan 8.240 nan 0.000 0.528 36 G N 0.997 109.948 108.800 0.250 0.000 2.572 36 G HA2 0.267 4.226 3.960 -0.001 0.000 0.216 36 G HA3 0.267 4.226 3.960 -0.001 0.000 0.216 36 G C 0.642 175.793 174.900 0.418 0.000 1.133 36 G CA 0.442 45.738 45.100 0.326 0.000 0.791 36 G HN 0.855 nan 8.290 nan 0.000 0.538 37 S N -2.570 113.330 115.700 0.333 0.000 2.705 37 S HA 0.703 5.173 4.470 -0.001 0.000 0.280 37 S C -0.406 174.352 174.600 0.263 0.000 1.174 37 S CA -0.005 58.390 58.200 0.324 0.000 0.823 37 S CB 1.796 65.255 63.200 0.432 0.000 1.162 37 S HN 0.818 nan 8.310 nan 0.000 0.487 38 A N 0.797 123.758 122.820 0.235 0.000 2.585 38 A HA 0.595 4.915 4.320 -0.001 0.000 0.281 38 A C -0.492 177.225 177.584 0.221 0.000 0.945 38 A CA -0.503 51.662 52.037 0.213 0.000 1.031 38 A CB -0.815 18.299 19.000 0.190 0.000 1.221 38 A HN 0.680 nan 8.150 nan 0.000 0.496 39 N N -0.651 118.200 118.700 0.252 0.000 2.292 39 N HA 0.649 5.389 4.740 -0.001 0.000 0.303 39 N C -1.203 174.473 175.510 0.277 0.000 1.140 39 N CA -0.480 52.741 53.050 0.285 0.000 0.788 39 N CB 2.162 40.819 38.487 0.284 0.000 1.361 39 N HN 0.217 nan 8.380 nan 0.000 0.489 40 L N 2.940 124.343 121.223 0.300 0.000 2.295 40 L HA 0.655 4.994 4.340 -0.001 0.000 0.285 40 L C -1.240 175.840 176.870 0.350 0.000 1.035 40 L CA -0.563 54.395 54.840 0.196 0.000 0.806 40 L CB 0.228 42.379 42.059 0.152 0.000 1.214 40 L HN 0.599 nan 8.230 nan 0.000 0.426 41 W N 5.101 126.506 121.300 0.176 0.000 2.962 41 W HA 0.812 5.472 4.660 -0.001 0.000 0.341 41 W C -2.095 174.531 176.519 0.177 0.000 1.155 41 W CA -1.175 56.278 57.345 0.181 0.000 1.165 41 W CB 1.200 30.737 29.460 0.129 0.000 1.435 41 W HN 0.535 nan 8.180 nan 0.000 0.546 42 V N 3.086 123.263 119.914 0.439 0.000 2.969 42 V HA 0.449 4.569 4.120 -0.001 0.000 0.304 42 V C -2.361 173.914 176.094 0.302 0.000 1.192 42 V CA -2.185 60.161 62.300 0.077 0.000 0.962 42 V CB 3.111 34.666 31.823 -0.446 0.000 1.045 42 V HN 0.369 nan 8.190 nan 0.000 0.428 43 P HA 0.226 nan 4.420 nan 0.000 0.276 43 P C -0.362 177.129 177.300 0.318 0.000 1.243 43 P CA 0.367 63.683 63.100 0.361 0.000 0.768 43 P CB 1.269 33.207 31.700 0.396 0.000 0.856 44 S N 2.141 117.987 115.700 0.244 0.000 2.624 44 S HA 0.113 4.583 4.470 -0.001 0.000 0.263 44 S C 1.346 176.053 174.600 0.179 0.000 1.287 44 S CA -0.634 57.707 58.200 0.234 0.000 0.990 44 S CB 0.634 63.919 63.200 0.142 0.000 0.950 44 S HN 0.257 nan 8.310 nan 0.000 0.561 45 V N 2.574 122.566 119.914 0.130 0.000 2.788 45 V HA 0.088 4.207 4.120 -0.001 0.000 0.251 45 V C 1.883 178.018 176.094 0.069 0.000 1.068 45 V CA 1.281 63.628 62.300 0.079 0.000 1.090 45 V CB -0.395 31.443 31.823 0.026 0.000 0.710 45 V HN 0.707 nan 8.190 nan 0.000 0.467 46 K N -0.139 120.315 120.400 0.089 0.000 2.589 46 K HA 0.044 4.363 4.320 -0.001 0.000 0.192 46 K C 0.374 177.024 176.600 0.083 0.000 1.029 46 K CA 0.178 56.520 56.287 0.092 0.000 1.031 46 K CB -1.273 31.313 32.500 0.143 0.000 0.821 46 K HN 0.504 nan 8.250 nan 0.000 0.502 47 C N 1.724 121.071 119.300 0.079 0.000 2.285 47 C HA 0.265 4.725 4.460 -0.001 0.000 0.335 47 C C 1.404 176.427 174.990 0.055 0.000 1.267 47 C CA -0.390 58.669 59.018 0.069 0.000 1.762 47 C CB -0.095 27.695 27.740 0.083 0.000 2.365 47 C HN 0.539 nan 8.230 nan 0.000 0.527 48 T N 1.138 115.719 114.554 0.044 0.000 3.228 48 T HA 0.169 4.519 4.350 -0.001 0.000 0.278 48 T C 0.438 175.155 174.700 0.029 0.000 1.014 48 T CA -0.142 61.977 62.100 0.032 0.000 0.904 48 T CB -0.334 68.549 68.868 0.026 0.000 1.110 48 T HN 0.626 nan 8.240 nan 0.000 0.541 49 T N 2.185 116.763 114.554 0.040 0.000 2.900 49 T HA 0.468 4.817 4.350 -0.001 0.000 0.307 49 T C 1.786 176.507 174.700 0.035 0.000 1.065 49 T CA 0.156 62.282 62.100 0.043 0.000 1.105 49 T CB 0.847 69.756 68.868 0.068 0.000 0.979 49 T HN 0.397 nan 8.240 nan 0.000 0.544 50 A N 2.682 125.518 122.820 0.027 0.000 2.032 50 A HA -0.027 4.292 4.320 -0.001 0.000 0.221 50 A C 2.344 179.931 177.584 0.004 0.000 1.165 50 A CA 2.017 54.060 52.037 0.011 0.000 0.645 50 A CB -1.141 17.865 19.000 0.010 0.000 0.807 50 A HN 0.927 nan 8.150 nan 0.000 0.453 51 G N -1.062 107.769 108.800 0.051 0.000 2.425 51 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.213 51 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.213 51 G C 1.550 176.438 174.900 -0.019 0.000 1.201 51 G CA 1.119 46.255 45.100 0.059 0.000 0.799 51 G HN 0.510 nan 8.290 nan 0.000 0.534 52 C N 0.427 119.786 119.300 0.098 0.000 2.410 52 C HA 0.021 4.480 4.460 -0.001 0.000 0.281 52 C C 2.732 177.707 174.990 -0.024 0.000 1.318 52 C CA 0.119 59.180 59.018 0.071 0.000 1.776 52 C CB -0.975 26.841 27.740 0.126 0.000 1.942 52 C HN 0.311 nan 8.230 nan 0.000 0.508 53 L N 1.551 122.754 121.223 -0.033 0.000 2.187 53 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 53 L C 2.709 179.514 176.870 -0.108 0.000 1.100 53 L CA 2.361 57.168 54.840 -0.056 0.000 0.765 53 L CB -1.251 40.785 42.059 -0.039 0.000 0.904 53 L HN 0.540 nan 8.230 nan 0.000 0.437 54 T N -4.655 109.806 114.554 -0.154 0.000 3.081 54 T HA 0.058 4.408 4.350 -0.001 0.000 0.255 54 T C 0.969 175.496 174.700 -0.289 0.000 1.113 54 T CA -0.104 61.868 62.100 -0.215 0.000 1.082 54 T CB 0.125 68.858 68.868 -0.226 0.000 0.939 54 T HN 0.025 nan 8.240 nan 0.000 0.506 55 K N 1.480 121.719 120.400 -0.270 0.000 2.109 55 K HA 0.313 4.633 4.320 -0.001 0.000 0.243 55 K C -0.778 175.673 176.600 -0.250 0.000 1.006 55 K CA -0.615 55.507 56.287 -0.276 0.000 0.917 55 K CB 0.387 32.762 32.500 -0.210 0.000 1.081 55 K HN 0.349 nan 8.250 nan 0.000 0.468 56 H N 0.722 119.725 119.070 -0.112 0.000 2.878 56 H HA 0.162 4.717 4.556 -0.001 0.000 0.290 56 H C -0.067 175.318 175.328 0.096 0.000 1.065 56 H CA 0.022 56.002 56.048 -0.114 0.000 1.477 56 H CB 0.060 29.635 29.762 -0.313 0.000 1.484 56 H HN 0.122 nan 8.280 nan 0.000 0.504 57 L N 2.868 124.211 121.223 0.200 0.000 2.375 57 L HA 0.277 4.616 4.340 -0.001 0.000 0.268 57 L C -0.324 176.832 176.870 0.478 0.000 1.058 57 L CA -1.059 53.974 54.840 0.321 0.000 0.803 57 L CB 0.749 42.908 42.059 0.167 0.000 1.212 57 L HN 0.564 nan 8.230 nan 0.000 0.451 58 Y N 0.969 121.499 120.300 0.384 0.000 2.331 58 Y HA 0.275 4.824 4.550 -0.001 0.000 0.338 58 Y C -0.551 175.489 175.900 0.234 0.000 0.992 58 Y CA -0.772 57.572 58.100 0.407 0.000 1.121 58 Y CB 1.156 39.795 38.460 0.300 0.000 1.184 58 Y HN 0.431 nan 8.280 nan 0.000 0.469 59 D N 3.991 124.123 120.400 -0.446 0.000 2.454 59 D HA 0.102 4.741 4.640 -0.001 0.000 0.225 59 D C 0.498 176.375 176.300 -0.706 0.000 1.081 59 D CA 0.107 53.837 54.000 -0.450 0.000 0.864 59 D CB 1.156 41.858 40.800 -0.163 0.000 1.040 59 D HN 0.761 nan 8.370 nan 0.000 0.517 60 S N 0.867 116.109 115.700 -0.763 0.000 2.555 60 S HA -0.115 4.354 4.470 -0.001 0.000 0.230 60 S C 1.431 175.715 174.600 -0.527 0.000 0.978 60 S CA 0.304 58.067 58.200 -0.728 0.000 0.934 60 S CB -0.042 62.617 63.200 -0.901 0.000 0.766 60 S HN 0.308 nan 8.310 nan 0.000 0.533 61 S N -0.058 115.455 115.700 -0.312 0.000 2.568 61 S HA 0.374 4.843 4.470 -0.001 0.000 0.232 61 S C 0.697 175.253 174.600 -0.074 0.000 0.975 61 S CA -0.713 57.388 58.200 -0.165 0.000 0.949 61 S CB 0.071 63.195 63.200 -0.128 0.000 0.829 61 S HN 0.246 nan 8.310 nan 0.000 0.479 62 K N 1.645 122.004 120.400 -0.069 0.000 2.592 62 K HA 0.285 4.605 4.320 -0.001 0.000 0.203 62 K C -0.285 176.343 176.600 0.047 0.000 1.070 62 K CA 0.040 56.322 56.287 -0.009 0.000 1.062 62 K CB 1.092 33.582 32.500 -0.018 0.000 0.814 62 K HN 0.334 nan 8.250 nan 0.000 0.502 63 S N 0.657 116.406 115.700 0.083 0.000 2.756 63 S HA 0.305 4.774 4.470 -0.001 0.000 0.303 63 S C 0.774 175.480 174.600 0.178 0.000 1.135 63 S CA -0.622 57.675 58.200 0.161 0.000 1.066 63 S CB 1.409 64.769 63.200 0.266 0.000 1.008 63 S HN 0.182 nan 8.310 nan 0.000 0.482 64 R N 2.116 122.700 120.500 0.140 0.000 2.211 64 R HA -0.087 4.252 4.340 -0.001 0.000 0.240 64 R C 1.186 177.579 176.300 0.154 0.000 1.144 64 R CA 1.882 58.059 56.100 0.128 0.000 0.992 64 R CB -0.348 30.009 30.300 0.094 0.000 0.869 64 R HN 0.815 nan 8.270 nan 0.000 0.462 65 T N -3.319 111.348 114.554 0.188 0.000 3.214 65 T HA 0.062 4.412 4.350 -0.001 0.000 0.264 65 T C 0.038 174.885 174.700 0.244 0.000 1.012 65 T CA -0.600 61.610 62.100 0.183 0.000 0.901 65 T CB -0.251 68.709 68.868 0.154 0.000 1.070 65 T HN 0.089 nan 8.240 nan 0.000 0.561 66 Y N 2.154 122.556 120.300 0.169 0.000 2.426 66 Y HA 0.392 4.942 4.550 -0.001 0.000 0.344 66 Y C 0.199 176.182 175.900 0.137 0.000 1.256 66 Y CA -0.457 57.761 58.100 0.197 0.000 1.451 66 Y CB 0.576 39.151 38.460 0.192 0.000 1.342 66 Y HN 0.287 nan 8.280 nan 0.000 0.600 67 E N 4.121 123.779 120.200 -0.904 0.000 2.551 67 E HA 0.141 4.490 4.350 -0.001 0.000 0.321 67 E C -1.156 174.961 176.600 -0.805 0.000 0.975 67 E CA -0.701 55.322 56.400 -0.628 0.000 0.784 67 E CB 0.980 30.526 29.700 -0.257 0.000 1.493 67 E HN 0.560 nan 8.360 nan 0.000 0.385 68 K N 1.261 121.250 120.400 -0.685 0.000 2.542 68 K HA -0.108 4.212 4.320 -0.001 0.000 0.276 68 K C 0.391 176.891 176.600 -0.166 0.000 0.963 68 K CA 1.183 57.301 56.287 -0.282 0.000 0.975 68 K CB 0.453 32.952 32.500 -0.001 0.000 0.901 68 K HN 0.451 nan 8.250 nan 0.000 0.506 69 D N 0.046 120.408 120.400 -0.064 0.000 2.410 69 D HA 0.037 4.676 4.640 -0.001 0.000 0.218 69 D C 0.649 176.946 176.300 -0.006 0.000 1.359 69 D CA 0.942 54.925 54.000 -0.029 0.000 1.348 69 D CB -0.094 40.706 40.800 -0.000 0.000 1.797 69 D HN 0.647 nan 8.370 nan 0.000 0.409 70 G N 1.297 110.106 108.800 0.014 0.000 2.166 70 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 70 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 70 G C 0.308 175.238 174.900 0.050 0.000 0.986 70 G CA 1.108 46.131 45.100 -0.129 0.000 0.683 70 G HN 0.442 nan 8.290 nan 0.000 0.527 71 T N 1.338 115.991 114.554 0.165 0.000 2.853 71 T HA 0.360 4.710 4.350 -0.001 0.000 0.298 71 T C 0.748 175.584 174.700 0.227 0.000 0.978 71 T CA 0.147 62.357 62.100 0.183 0.000 1.152 71 T CB 1.020 70.010 68.868 0.204 0.000 0.914 71 T HN 0.395 nan 8.240 nan 0.000 0.539 72 K N 2.498 122.987 120.400 0.148 0.000 2.412 72 K HA 0.368 4.688 4.320 -0.001 0.000 0.281 72 K C -0.122 176.508 176.600 0.050 0.000 1.027 72 K CA -0.367 55.984 56.287 0.107 0.000 0.989 72 K CB 0.404 32.947 32.500 0.070 0.000 0.935 72 K HN 0.495 nan 8.250 nan 0.000 0.475 73 V N -0.168 119.722 119.914 -0.041 0.000 2.668 73 V HA 0.299 4.418 4.120 -0.001 0.000 0.304 73 V C -0.699 175.300 176.094 -0.159 0.000 1.071 73 V CA -1.058 61.177 62.300 -0.107 0.000 0.894 73 V CB 1.722 33.411 31.823 -0.224 0.000 1.008 73 V HN 0.798 nan 8.190 nan 0.000 0.425 74 E N 3.967 124.088 120.200 -0.133 0.000 2.089 74 E HA 0.482 4.831 4.350 -0.001 0.000 0.284 74 E C -0.955 175.519 176.600 -0.209 0.000 1.023 74 E CA -0.849 55.451 56.400 -0.166 0.000 0.819 74 E CB 1.406 31.031 29.700 -0.125 0.000 1.076 74 E HN 0.759 nan 8.360 nan 0.000 0.396 75 M N 6.062 125.489 119.600 -0.289 0.000 2.063 75 M HA 0.231 4.711 4.480 -0.001 0.000 0.348 75 M C -1.335 174.648 176.300 -0.528 0.000 1.180 75 M CA -0.573 54.501 55.300 -0.377 0.000 1.059 75 M CB 0.495 32.865 32.600 -0.383 0.000 1.544 75 M HN 0.317 nan 8.290 nan 0.000 0.447 76 N N 4.636 123.026 118.700 -0.516 0.000 2.362 76 N HA 0.461 5.201 4.740 -0.001 0.000 0.298 76 N C -1.482 173.669 175.510 -0.599 0.000 1.048 76 N CA -0.464 52.288 53.050 -0.496 0.000 0.858 76 N CB 1.293 39.627 38.487 -0.255 0.000 1.218 76 N HN 0.467 nan 8.380 nan 0.000 0.488 77 Y N -0.721 119.501 120.300 -0.129 0.000 2.659 77 Y HA 0.293 4.842 4.550 -0.001 0.000 0.333 77 Y C 1.602 177.437 175.900 -0.107 0.000 1.064 77 Y CA -1.154 56.900 58.100 -0.075 0.000 1.141 77 Y CB 0.624 39.035 38.460 -0.083 0.000 1.316 77 Y HN 0.109 nan 8.280 nan 0.000 0.509 78 V N -0.416 119.573 119.914 0.124 0.000 2.407 78 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 78 V C 1.543 177.634 176.094 -0.005 0.000 1.055 78 V CA 2.483 64.795 62.300 0.021 0.000 1.049 78 V CB -0.536 31.301 31.823 0.023 0.000 0.662 78 V HN 0.815 nan 8.190 nan 0.000 0.455 79 S N -1.122 114.577 115.700 -0.001 0.000 2.558 79 S HA 0.445 4.914 4.470 -0.001 0.000 0.217 79 S C 0.622 175.072 174.600 -0.250 0.000 0.975 79 S CA 0.724 58.904 58.200 -0.034 0.000 0.912 79 S CB 0.286 63.549 63.200 0.105 0.000 0.776 79 S HN 0.853 nan 8.310 nan 0.000 0.526 80 G N -0.210 108.370 108.800 -0.366 0.000 2.359 80 G HA2 0.308 4.267 3.960 -0.001 0.000 0.293 80 G HA3 0.308 4.267 3.960 -0.001 0.000 0.293 80 G C -1.283 173.358 174.900 -0.432 0.000 1.300 80 G CA -0.727 44.094 45.100 -0.465 0.000 0.888 80 G HN 0.103 nan 8.290 nan 0.000 0.541 81 T N -1.276 113.074 114.554 -0.341 0.000 2.916 81 T HA 0.823 5.172 4.350 -0.001 0.000 0.292 81 T C -1.097 173.467 174.700 -0.227 0.000 1.064 81 T CA -0.710 61.230 62.100 -0.266 0.000 1.011 81 T CB 2.215 70.961 68.868 -0.203 0.000 1.152 81 T HN 1.300 nan 8.240 nan 0.000 0.510 82 V N 0.734 120.479 119.914 -0.282 0.000 2.969 82 V HA 0.683 4.803 4.120 -0.001 0.000 0.304 82 V C -0.969 174.909 176.094 -0.360 0.000 1.192 82 V CA -0.444 61.634 62.300 -0.369 0.000 0.962 82 V CB 2.616 34.057 31.823 -0.638 0.000 1.045 82 V HN 0.994 nan 8.190 nan 0.000 0.428 83 S N 1.564 117.078 115.700 -0.310 0.000 2.671 83 S HA 1.036 5.505 4.470 -0.001 0.000 0.299 83 S C 0.087 174.540 174.600 -0.246 0.000 1.116 83 S CA 0.246 58.303 58.200 -0.239 0.000 0.912 83 S CB 1.976 65.083 63.200 -0.155 0.000 1.130 83 S HN 1.611 nan 8.310 nan 0.000 0.501 84 G N 0.665 109.341 108.800 -0.207 0.000 2.439 84 G HA2 0.323 4.282 3.960 -0.001 0.000 0.186 84 G HA3 0.323 4.282 3.960 -0.001 0.000 0.186 84 G C -2.006 172.800 174.900 -0.156 0.000 1.260 84 G CA -0.176 44.771 45.100 -0.254 0.000 1.020 84 G HN 1.015 nan 8.290 nan 0.000 0.470 85 F N -1.498 118.399 119.950 -0.088 0.000 2.629 85 F HA 0.899 5.426 4.527 -0.001 0.000 0.316 85 F C -0.735 174.987 175.800 -0.129 0.000 1.081 85 F CA -2.126 55.826 58.000 -0.080 0.000 0.954 85 F CB 0.665 39.671 39.000 0.010 0.000 1.337 85 F HN 0.434 nan 8.300 nan 0.000 0.474 86 F N 0.833 120.930 119.950 0.245 0.000 2.399 86 F HA 0.653 5.179 4.527 -0.001 0.000 0.313 86 F C 0.628 176.483 175.800 0.091 0.000 1.202 86 F CA 0.389 58.431 58.000 0.070 0.000 1.192 86 F CB 1.252 40.249 39.000 -0.006 0.000 1.256 86 F HN 0.641 nan 8.300 nan 0.000 0.558 87 S N 0.113 115.862 115.700 0.082 0.000 2.615 87 S HA 0.461 4.931 4.470 -0.001 0.000 0.268 87 S C -1.544 172.804 174.600 -0.420 0.000 1.146 87 S CA -1.094 57.011 58.200 -0.157 0.000 0.818 87 S CB 2.248 65.394 63.200 -0.090 0.000 1.111 87 S HN 0.535 nan 8.310 nan 0.000 0.465 88 K N 0.864 121.104 120.400 -0.267 0.000 2.469 88 K HA 0.713 5.032 4.320 -0.001 0.000 0.254 88 K C -2.015 174.707 176.600 0.203 0.000 0.939 88 K CA -0.450 55.812 56.287 -0.042 0.000 0.812 88 K CB 1.812 34.267 32.500 -0.077 0.000 1.301 88 K HN 0.707 nan 8.250 nan 0.000 0.433 89 D N 1.891 122.538 120.400 0.411 0.000 2.890 89 D HA 0.050 4.689 4.640 -0.001 0.000 0.306 89 D C -1.806 174.687 176.300 0.321 0.000 1.280 89 D CA -0.602 53.659 54.000 0.435 0.000 0.742 89 D CB 0.860 42.070 40.800 0.684 0.000 1.266 89 D HN 0.452 nan 8.370 nan 0.000 0.433 90 L N 2.306 123.668 121.223 0.231 0.000 2.312 90 L HA 0.354 4.694 4.340 -0.001 0.000 0.287 90 L C -0.723 176.190 176.870 0.073 0.000 1.091 90 L CA -0.174 54.753 54.840 0.145 0.000 0.846 90 L CB 0.598 42.731 42.059 0.124 0.000 1.219 90 L HN 0.155 nan 8.230 nan 0.000 0.439 91 V N 4.146 124.082 119.914 0.036 0.000 2.488 91 V HA 0.330 4.449 4.120 -0.001 0.000 0.277 91 V C 0.480 176.538 176.094 -0.060 0.000 1.046 91 V CA -0.221 62.037 62.300 -0.071 0.000 0.986 91 V CB 1.002 32.730 31.823 -0.159 0.000 0.989 91 V HN 0.781 nan 8.190 nan 0.000 0.475 92 T N 4.957 119.486 114.554 -0.042 0.000 2.815 92 T HA 0.598 4.947 4.350 -0.001 0.000 0.289 92 T C -0.411 174.274 174.700 -0.025 0.000 1.000 92 T CA -0.355 61.733 62.100 -0.020 0.000 0.958 92 T CB 1.341 70.220 68.868 0.019 0.000 0.944 92 T HN 0.459 nan 8.240 nan 0.000 0.442 93 V N 1.745 121.631 119.914 -0.046 0.000 2.769 93 V HA 0.891 5.011 4.120 -0.001 0.000 0.312 93 V C 1.278 177.366 176.094 -0.010 0.000 1.061 93 V CA -0.293 61.985 62.300 -0.038 0.000 0.931 93 V CB 0.922 32.689 31.823 -0.092 0.000 1.010 93 V HN 1.043 nan 8.190 nan 0.000 0.433 94 G N 4.188 112.998 108.800 0.017 0.000 2.704 94 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.344 94 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.344 94 G C 0.392 175.309 174.900 0.028 0.000 1.200 94 G CA 1.401 46.523 45.100 0.036 0.000 0.962 94 G HN 1.460 nan 8.290 nan 0.000 0.552 95 N N 0.068 118.780 118.700 0.020 0.000 2.194 95 N HA 0.397 5.136 4.740 -0.001 0.000 0.231 95 N C 0.455 175.970 175.510 0.009 0.000 1.247 95 N CA -0.048 53.012 53.050 0.017 0.000 0.884 95 N CB 0.117 38.615 38.487 0.019 0.000 1.146 95 N HN 0.653 nan 8.380 nan 0.000 0.516 96 L N -0.080 121.142 121.223 -0.000 0.000 2.399 96 L HA 0.642 4.981 4.340 -0.001 0.000 0.265 96 L C -0.030 176.831 176.870 -0.016 0.000 1.089 96 L CA -0.596 54.240 54.840 -0.008 0.000 0.802 96 L CB 1.362 43.411 42.059 -0.016 0.000 1.180 96 L HN -0.001 nan 8.230 nan 0.000 0.454 97 S N 1.534 117.227 115.700 -0.012 0.000 2.579 97 S HA 0.862 5.332 4.470 -0.001 0.000 0.272 97 S C -1.057 173.542 174.600 -0.002 0.000 1.141 97 S CA -0.679 57.517 58.200 -0.006 0.000 0.843 97 S CB 2.648 65.858 63.200 0.016 0.000 1.122 97 S HN 0.574 nan 8.310 nan 0.000 0.468 98 L N -1.137 120.092 121.223 0.010 0.000 2.724 98 L HA 0.725 5.064 4.340 -0.001 0.000 0.258 98 L C -3.366 173.563 176.870 0.099 0.000 0.967 98 L CA -2.376 52.491 54.840 0.045 0.000 0.891 98 L CB 1.594 43.674 42.059 0.035 0.000 1.456 98 L HN 0.314 nan 8.230 nan 0.000 0.416 99 P HA 0.277 nan 4.420 nan 0.000 0.268 99 P C -1.769 175.688 177.300 0.263 0.000 1.204 99 P CA 0.493 63.691 63.100 0.162 0.000 0.768 99 P CB 0.176 31.940 31.700 0.107 0.000 0.842 100 Y N 1.070 121.437 120.300 0.111 0.000 2.544 100 Y HA 0.354 4.904 4.550 -0.001 0.000 0.342 100 Y C -0.374 175.651 175.900 0.208 0.000 1.062 100 Y CA -1.129 57.047 58.100 0.126 0.000 1.023 100 Y CB 2.164 40.690 38.460 0.110 0.000 1.308 100 Y HN 0.126 nan 8.280 nan 0.000 0.457 101 K N 5.755 125.967 120.400 -0.314 0.000 2.262 101 K HA 0.411 4.731 4.320 -0.001 0.000 0.282 101 K C -1.491 175.148 176.600 0.066 0.000 1.066 101 K CA -0.197 55.988 56.287 -0.171 0.000 0.901 101 K CB 0.155 32.449 32.500 -0.343 0.000 1.089 101 K HN 0.537 nan 8.250 nan 0.000 0.476 102 F N 2.341 122.418 119.950 0.212 0.000 2.664 102 F HA 0.608 5.134 4.527 -0.001 0.000 0.329 102 F C -0.814 175.147 175.800 0.268 0.000 1.090 102 F CA -1.416 56.745 58.000 0.268 0.000 0.978 102 F CB 0.705 39.813 39.000 0.179 0.000 1.378 102 F HN 0.156 nan 8.300 nan 0.000 0.495 103 I N 1.283 122.012 120.570 0.264 0.000 2.359 103 I HA 0.271 4.440 4.170 -0.001 0.000 0.294 103 I C -0.512 175.677 176.117 0.121 0.000 0.987 103 I CA -0.470 60.795 61.300 -0.058 0.000 1.225 103 I CB 1.612 39.479 38.000 -0.222 0.000 1.366 103 I HN 0.641 nan 8.210 nan 0.000 0.466 104 E N 5.008 125.122 120.200 -0.143 0.000 2.146 104 E HA 0.368 4.718 4.350 -0.001 0.000 0.282 104 E C -1.183 175.157 176.600 -0.433 0.000 0.989 104 E CA -0.527 55.773 56.400 -0.166 0.000 0.799 104 E CB 1.869 31.438 29.700 -0.218 0.000 1.088 104 E HN 0.280 nan 8.360 nan 0.000 0.397 105 V N 5.920 125.756 119.914 -0.130 0.000 2.407 105 V HA 0.140 4.259 4.120 -0.001 0.000 0.278 105 V C 0.761 176.781 176.094 -0.124 0.000 1.037 105 V CA 0.060 62.268 62.300 -0.154 0.000 0.900 105 V CB 1.182 32.984 31.823 -0.036 0.000 0.983 105 V HN 0.657 nan 8.190 nan 0.000 0.459 106 I N 0.887 121.362 120.570 -0.158 0.000 4.323 106 I HA 0.506 4.675 4.170 -0.001 0.000 0.328 106 I C 0.309 176.402 176.117 -0.040 0.000 1.310 106 I CA 0.380 61.645 61.300 -0.058 0.000 1.186 106 I CB 0.844 38.840 38.000 -0.008 0.000 1.130 106 I HN 0.490 nan 8.210 nan 0.000 0.411 107 D N 1.198 121.545 120.400 -0.089 0.000 2.502 107 D HA 0.375 5.015 4.640 -0.001 0.000 0.249 107 D C 0.298 176.521 176.300 -0.129 0.000 1.092 107 D CA 0.083 54.036 54.000 -0.079 0.000 0.839 107 D CB 2.062 42.817 40.800 -0.075 0.000 1.264 107 D HN 0.252 nan 8.370 nan 0.000 0.511 108 T N 0.221 114.726 114.554 -0.081 0.000 3.058 108 T HA 0.120 4.469 4.350 -0.001 0.000 0.278 108 T C 0.982 175.670 174.700 -0.020 0.000 0.974 108 T CA -0.313 61.712 62.100 -0.125 0.000 0.893 108 T CB -0.031 68.764 68.868 -0.123 0.000 1.138 108 T HN 0.105 nan 8.240 nan 0.000 0.529 109 N N 2.190 120.891 118.700 0.002 0.000 2.289 109 N HA 0.053 4.793 4.740 -0.001 0.000 0.184 109 N C 2.062 177.595 175.510 0.038 0.000 1.016 109 N CA 1.290 54.361 53.050 0.034 0.000 0.872 109 N CB -0.707 37.792 38.487 0.019 0.000 0.973 109 N HN 0.637 nan 8.380 nan 0.000 0.433 110 G N -1.438 107.362 108.800 0.000 0.000 2.498 110 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 110 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 110 G C 0.520 175.439 174.900 0.031 0.000 1.119 110 G CA 0.169 45.257 45.100 -0.020 0.000 0.766 110 G HN 0.242 nan 8.290 nan 0.000 0.552 111 F N 1.157 121.088 119.950 -0.032 0.000 2.791 111 F HA 0.424 4.950 4.527 -0.001 0.000 0.308 111 F C 0.119 175.975 175.800 0.094 0.000 1.138 111 F CA -1.399 56.617 58.000 0.026 0.000 1.294 111 F CB 0.396 39.372 39.000 -0.040 0.000 0.975 111 F HN -0.072 nan 8.300 nan 0.000 0.512 112 E N 0.829 121.203 120.200 0.290 0.000 2.221 112 E HA 0.359 4.709 4.350 -0.001 0.000 0.268 112 E C -1.584 175.121 176.600 0.175 0.000 0.933 112 E CA -1.540 54.988 56.400 0.214 0.000 0.809 112 E CB 1.141 30.928 29.700 0.146 0.000 1.190 112 E HN 0.010 nan 8.360 nan 0.000 0.406 113 P HA 0.099 nan 4.420 nan 0.000 0.257 113 P C 0.893 178.271 177.300 0.130 0.000 1.281 113 P CA 0.217 63.391 63.100 0.123 0.000 0.826 113 P CB 0.410 32.163 31.700 0.088 0.000 1.237 114 T N -0.552 114.120 114.554 0.197 0.000 2.746 114 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 114 T C 1.432 176.183 174.700 0.085 0.000 1.039 114 T CA 1.022 63.228 62.100 0.176 0.000 1.142 114 T CB -0.663 68.375 68.868 0.285 0.000 0.866 114 T HN 0.002 nan 8.240 nan 0.000 0.444 115 Y N 2.134 122.355 120.300 -0.131 0.000 2.053 115 Y HA -0.214 4.336 4.550 -0.001 0.000 0.277 115 Y C 2.755 178.455 175.900 -0.332 0.000 1.159 115 Y CA 1.649 59.540 58.100 -0.349 0.000 1.125 115 Y CB -0.995 37.335 38.460 -0.217 0.000 0.969 115 Y HN 0.166 nan 8.280 nan 0.000 0.492 116 T N 0.248 114.715 114.554 -0.145 0.000 2.867 116 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 116 T C 2.072 176.644 174.700 -0.213 0.000 1.057 116 T CA 1.078 63.040 62.100 -0.231 0.000 1.136 116 T CB -0.600 68.210 68.868 -0.097 0.000 0.874 116 T HN 0.443 nan 8.240 nan 0.000 0.466 117 A N 1.444 124.184 122.820 -0.133 0.000 1.897 117 A HA 0.109 4.428 4.320 -0.001 0.000 0.215 117 A C 1.636 179.109 177.584 -0.185 0.000 1.181 117 A CA 0.586 52.560 52.037 -0.105 0.000 0.620 117 A CB -0.271 18.717 19.000 -0.021 0.000 0.821 117 A HN 0.444 nan 8.150 nan 0.000 0.443 118 S N -0.298 115.258 115.700 -0.239 0.000 2.617 118 S HA 0.328 4.798 4.470 -0.001 0.000 0.269 118 S C 1.243 175.569 174.600 -0.456 0.000 1.292 118 S CA 0.123 58.146 58.200 -0.296 0.000 1.010 118 S CB 1.301 64.472 63.200 -0.047 0.000 0.944 118 S HN 0.558 nan 8.310 nan 0.000 0.536 119 T N -0.663 113.619 114.554 -0.453 0.000 3.113 119 T HA 0.115 4.464 4.350 -0.001 0.000 0.256 119 T C 0.423 174.719 174.700 -0.673 0.000 1.131 119 T CA -0.003 61.792 62.100 -0.507 0.000 1.074 119 T CB -0.789 67.865 68.868 -0.357 0.000 0.944 119 T HN 0.565 nan 8.240 nan 0.000 0.516 120 F N 0.996 120.444 119.950 -0.836 0.000 2.382 120 F HA 0.562 5.088 4.527 -0.001 0.000 0.331 120 F C 0.618 176.160 175.800 -0.429 0.000 1.121 120 F CA -1.326 56.230 58.000 -0.739 0.000 1.183 120 F CB 0.700 39.315 39.000 -0.643 0.000 1.207 120 F HN -0.251 nan 8.300 nan 0.000 0.555 121 D N 1.032 121.288 120.400 -0.240 0.000 2.259 121 D HA 0.241 4.881 4.640 -0.001 0.000 0.216 121 D C 0.820 177.092 176.300 -0.046 0.000 0.961 121 D CA 1.093 54.984 54.000 -0.182 0.000 0.878 121 D CB 0.634 41.383 40.800 -0.085 0.000 1.009 121 D HN 0.773 nan 8.370 nan 0.000 0.490 122 G N -0.240 108.431 108.800 -0.215 0.000 2.682 122 G HA2 0.609 4.569 3.960 -0.001 0.000 0.303 122 G HA3 0.609 4.569 3.960 -0.001 0.000 0.303 122 G C -1.663 172.942 174.900 -0.493 0.000 1.341 122 G CA -0.624 43.987 45.100 -0.814 0.000 0.784 122 G HN -0.005 nan 8.290 nan 0.000 0.497 123 I N 0.478 120.411 120.570 -1.062 0.000 2.447 123 I HA 0.384 4.554 4.170 -0.001 0.000 0.287 123 I C -0.988 174.919 176.117 -0.350 0.000 1.023 123 I CA -0.535 60.489 61.300 -0.461 0.000 1.083 123 I CB 2.295 40.161 38.000 -0.223 0.000 1.245 123 I HN 0.295 nan 8.210 nan 0.000 0.434 124 L N 6.563 127.579 121.223 -0.345 0.000 2.283 124 L HA 0.617 4.957 4.340 -0.001 0.000 0.281 124 L C 0.657 177.419 176.870 -0.181 0.000 1.033 124 L CA -0.185 54.391 54.840 -0.441 0.000 0.848 124 L CB 0.715 42.276 42.059 -0.830 0.000 1.226 124 L HN 0.708 nan 8.230 nan 0.000 0.429 125 G N 4.182 112.967 108.800 -0.025 0.000 2.614 125 G HA2 0.326 4.285 3.960 -0.001 0.000 0.239 125 G HA3 0.326 4.285 3.960 -0.001 0.000 0.239 125 G C 0.049 174.971 174.900 0.036 0.000 1.240 125 G CA -0.364 44.781 45.100 0.074 0.000 0.842 125 G HN 0.709 nan 8.290 nan 0.000 0.584 126 L N 1.697 122.990 121.223 0.116 0.000 3.483 126 L HA 0.292 4.632 4.340 -0.001 0.000 0.327 126 L C 1.304 178.485 176.870 0.518 0.000 1.318 126 L CA -0.353 54.572 54.840 0.141 0.000 0.979 126 L CB 0.400 42.327 42.059 -0.220 0.000 1.404 126 L HN 0.705 nan 8.230 nan 0.000 0.615 127 G N -0.772 108.284 108.800 0.427 0.000 2.574 127 G HA2 0.303 4.263 3.960 -0.001 0.000 0.248 127 G HA3 0.303 4.263 3.960 -0.001 0.000 0.248 127 G C -1.324 173.726 174.900 0.250 0.000 1.422 127 G CA -0.297 45.048 45.100 0.409 0.000 1.051 127 G HN 0.021 nan 8.290 nan 0.000 0.560 128 W N -0.787 120.528 121.300 0.026 0.000 2.436 128 W HA 0.506 5.165 4.660 -0.001 0.000 0.347 128 W C 1.642 178.176 176.519 0.024 0.000 1.136 128 W CA -0.760 56.607 57.345 0.037 0.000 1.286 128 W CB 1.615 30.998 29.460 -0.128 0.000 1.253 128 W HN 0.585 nan 8.180 nan 0.000 0.617 129 K N 0.462 121.019 120.400 0.263 0.000 2.160 129 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 129 K C 0.804 177.467 176.600 0.105 0.000 1.047 129 K CA 2.106 58.481 56.287 0.146 0.000 0.930 129 K CB -0.086 32.480 32.500 0.109 0.000 0.720 129 K HN 0.402 nan 8.250 nan 0.000 0.450 130 D N 0.548 121.010 120.400 0.104 0.000 2.350 130 D HA -0.104 4.535 4.640 -0.001 0.000 0.216 130 D C 1.553 177.848 176.300 -0.009 0.000 0.968 130 D CA 0.589 54.608 54.000 0.032 0.000 0.894 130 D CB 0.186 40.987 40.800 0.001 0.000 0.909 130 D HN 0.229 nan 8.370 nan 0.000 0.520 131 L N 0.172 121.395 121.223 0.000 0.000 2.463 131 L HA 0.100 4.440 4.340 -0.001 0.000 0.219 131 L C 0.949 177.830 176.870 0.017 0.000 1.088 131 L CA 0.191 54.995 54.840 -0.061 0.000 0.849 131 L CB -0.001 41.979 42.059 -0.132 0.000 1.012 131 L HN -0.160 nan 8.230 nan 0.000 0.468 132 S N -0.400 115.340 115.700 0.068 0.000 2.589 132 S HA 0.250 4.719 4.470 -0.001 0.000 0.265 132 S C 0.046 174.696 174.600 0.083 0.000 1.342 132 S CA -0.372 57.888 58.200 0.099 0.000 1.005 132 S CB 0.417 63.684 63.200 0.110 0.000 0.909 132 S HN 0.152 nan 8.310 nan 0.000 0.555 133 I N 1.616 122.261 120.570 0.124 0.000 2.378 133 I HA 0.552 4.721 4.170 -0.001 0.000 0.291 133 I C 0.927 177.180 176.117 0.227 0.000 0.992 133 I CA 0.212 61.594 61.300 0.135 0.000 1.154 133 I CB 1.310 39.370 38.000 0.100 0.000 1.315 133 I HN 1.111 nan 8.210 nan 0.000 0.448 134 G N 4.033 112.906 108.800 0.121 0.000 2.212 134 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.255 134 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.255 134 G C 0.236 175.079 174.900 -0.095 0.000 1.062 134 G CA 0.026 45.116 45.100 -0.016 0.000 0.815 134 G HN 0.863 nan 8.290 nan 0.000 0.497 135 S N -2.781 112.901 115.700 -0.030 0.000 3.609 135 S HA -0.078 4.391 4.470 -0.001 0.000 0.244 135 S C 0.452 175.011 174.600 -0.068 0.000 0.742 135 S CA 0.700 58.881 58.200 -0.031 0.000 1.380 135 S CB -0.704 62.476 63.200 -0.034 0.000 1.370 135 S HN 1.613 nan 8.310 nan 0.000 0.411 136 V N 3.143 123.034 119.914 -0.038 0.000 2.357 136 V HA 0.259 4.378 4.120 -0.001 0.000 0.284 136 V C 0.471 176.565 176.094 0.001 0.000 1.018 136 V CA -0.968 61.280 62.300 -0.087 0.000 0.841 136 V CB 1.462 33.208 31.823 -0.129 0.000 0.991 136 V HN 0.640 nan 8.190 nan 0.000 0.437 137 D N 6.408 126.803 120.400 -0.009 0.000 2.417 137 D HA 0.192 4.831 4.640 -0.001 0.000 0.250 137 D C -2.352 174.009 176.300 0.101 0.000 1.166 137 D CA -0.810 53.205 54.000 0.026 0.000 0.881 137 D CB 1.463 42.265 40.800 0.003 0.000 1.164 137 D HN 0.301 nan 8.370 nan 0.000 0.467 138 P HA 0.004 nan 4.420 nan 0.000 0.265 138 P C 1.308 178.591 177.300 -0.028 0.000 1.187 138 P CA -0.115 62.995 63.100 0.018 0.000 0.766 138 P CB 0.828 32.429 31.700 -0.166 0.000 0.820 139 I N 2.236 122.757 120.570 -0.082 0.000 2.113 139 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 139 I C 2.020 178.036 176.117 -0.167 0.000 1.057 139 I CA 1.824 62.965 61.300 -0.265 0.000 1.314 139 I CB -0.470 37.244 38.000 -0.477 0.000 1.022 139 I HN 0.187 nan 8.210 nan 0.000 0.408 140 V N 0.278 120.107 119.914 -0.142 0.000 2.407 140 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 140 V C 2.360 178.356 176.094 -0.164 0.000 1.055 140 V CA 1.499 63.759 62.300 -0.067 0.000 1.049 140 V CB -0.509 31.434 31.823 0.201 0.000 0.662 140 V HN 0.279 nan 8.190 nan 0.000 0.455 141 V N -0.198 119.486 119.914 -0.384 0.000 2.490 141 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 141 V C 2.433 178.439 176.094 -0.148 0.000 1.061 141 V CA 2.063 64.150 62.300 -0.355 0.000 1.064 141 V CB -0.569 30.945 31.823 -0.516 0.000 0.670 141 V HN 0.534 nan 8.190 nan 0.000 0.461 142 E N 0.058 120.200 120.200 -0.096 0.000 2.170 142 E HA 0.009 4.359 4.350 -0.001 0.000 0.191 142 E C 2.006 178.593 176.600 -0.023 0.000 0.981 142 E CA 0.529 56.914 56.400 -0.026 0.000 0.830 142 E CB -0.123 29.602 29.700 0.043 0.000 0.775 142 E HN 0.532 nan 8.360 nan 0.000 0.470 143 L N 0.376 121.574 121.223 -0.041 0.000 2.362 143 L HA -0.067 4.272 4.340 -0.001 0.000 0.219 143 L C 2.330 179.194 176.870 -0.010 0.000 1.134 143 L CA 0.686 55.511 54.840 -0.025 0.000 0.807 143 L CB -0.289 41.750 42.059 -0.035 0.000 0.927 143 L HN 0.028 nan 8.230 nan 0.000 0.447 144 K N 0.459 120.850 120.400 -0.014 0.000 2.098 144 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 144 K C 1.696 178.298 176.600 0.003 0.000 1.051 144 K CA 0.678 56.966 56.287 0.001 0.000 0.957 144 K CB 0.030 32.532 32.500 0.003 0.000 0.738 144 K HN 0.319 nan 8.250 nan 0.000 0.447 145 N N 1.508 120.206 118.700 -0.004 0.000 2.289 145 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 145 N C 0.817 176.332 175.510 0.008 0.000 1.016 145 N CA 1.010 54.062 53.050 0.004 0.000 0.872 145 N CB -0.012 38.476 38.487 0.002 0.000 0.973 145 N HN 0.379 nan 8.380 nan 0.000 0.433 146 Q N 0.848 120.653 119.800 0.008 0.000 2.217 146 Q HA 0.205 4.544 4.340 -0.001 0.000 0.226 146 Q C -0.478 175.528 176.000 0.011 0.000 0.875 146 Q CA -0.346 55.464 55.803 0.011 0.000 0.974 146 Q CB -0.029 28.717 28.738 0.013 0.000 1.079 146 Q HN 0.220 nan 8.270 nan 0.000 0.463 147 N N 1.204 119.911 118.700 0.011 0.000 2.675 147 N HA -0.254 4.485 4.740 -0.001 0.000 0.252 147 N C 0.246 175.763 175.510 0.013 0.000 1.008 147 N CA 0.991 54.048 53.050 0.013 0.000 0.779 147 N CB -0.348 38.147 38.487 0.014 0.000 0.954 147 N HN 0.408 nan 8.380 nan 0.000 0.541 148 K N -0.133 120.273 120.400 0.010 0.000 2.243 148 K HA 0.112 4.431 4.320 -0.001 0.000 0.201 148 K C 1.138 177.746 176.600 0.012 0.000 1.051 148 K CA 0.715 57.007 56.287 0.009 0.000 0.970 148 K CB 0.283 32.785 32.500 0.004 0.000 0.755 148 K HN 0.460 nan 8.250 nan 0.000 0.465 149 I N -2.157 118.422 120.570 0.016 0.000 2.693 149 I HA 0.286 4.456 4.170 -0.001 0.000 0.303 149 I C 0.891 177.027 176.117 0.031 0.000 1.025 149 I CA -0.942 60.373 61.300 0.025 0.000 1.086 149 I CB 1.725 39.745 38.000 0.033 0.000 1.268 149 I HN -0.243 nan 8.210 nan 0.000 0.440 150 E N 2.745 122.966 120.200 0.036 0.000 2.007 150 E HA -0.111 4.238 4.350 -0.001 0.000 0.203 150 E C -0.040 176.589 176.600 0.049 0.000 1.020 150 E CA 1.632 58.055 56.400 0.039 0.000 0.845 150 E CB -0.173 29.552 29.700 0.041 0.000 0.779 150 E HN 0.698 nan 8.360 nan 0.000 0.466 151 N N -0.589 118.149 118.700 0.063 0.000 2.370 151 N HA 0.340 5.079 4.740 -0.001 0.000 0.303 151 N C -0.793 174.775 175.510 0.096 0.000 1.103 151 N CA -0.164 52.933 53.050 0.079 0.000 0.848 151 N CB 1.804 40.344 38.487 0.089 0.000 1.235 151 N HN -0.014 nan 8.380 nan 0.000 0.496 152 A N 1.628 124.514 122.820 0.110 0.000 3.026 152 A HA 0.336 4.655 4.320 -0.001 0.000 0.272 152 A C -0.235 177.516 177.584 0.278 0.000 1.782 152 A CA 0.072 52.199 52.037 0.150 0.000 1.451 152 A CB -1.335 17.722 19.000 0.095 0.000 1.081 152 A HN 0.514 nan 8.150 nan 0.000 0.611 153 L N -1.209 120.150 121.223 0.225 0.000 2.582 153 L HA 0.995 5.335 4.340 -0.001 0.000 0.257 153 L C -0.988 175.962 176.870 0.133 0.000 0.974 153 L CA -1.454 53.449 54.840 0.104 0.000 0.851 153 L CB 0.909 42.993 42.059 0.042 0.000 1.424 153 L HN 0.396 nan 8.230 nan 0.000 0.412 154 F N -1.748 118.198 119.950 -0.007 0.000 2.643 154 F HA 0.956 5.482 4.527 -0.001 0.000 0.314 154 F C -0.633 175.089 175.800 -0.130 0.000 1.096 154 F CA -0.788 57.154 58.000 -0.097 0.000 0.953 154 F CB 1.853 40.743 39.000 -0.182 0.000 1.345 154 F HN 0.616 nan 8.300 nan 0.000 0.468 155 T N 1.796 116.388 114.554 0.062 0.000 2.916 155 T HA 0.584 4.933 4.350 -0.001 0.000 0.298 155 T C -1.990 172.598 174.700 -0.186 0.000 1.031 155 T CA -0.342 61.721 62.100 -0.062 0.000 0.993 155 T CB 1.043 69.973 68.868 0.103 0.000 1.045 155 T HN 0.472 nan 8.240 nan 0.000 0.454 156 F N 3.400 123.323 119.950 -0.046 0.000 2.403 156 F HA 0.480 5.006 4.527 -0.001 0.000 0.355 156 F C -0.727 175.066 175.800 -0.012 0.000 1.119 156 F CA -1.105 56.877 58.000 -0.030 0.000 1.007 156 F CB 1.086 40.106 39.000 0.035 0.000 1.194 156 F HN 0.507 nan 8.300 nan 0.000 0.443 157 Y N 5.582 125.908 120.300 0.044 0.000 2.388 157 Y HA 0.588 5.137 4.550 -0.001 0.000 0.328 157 Y C -1.272 174.602 175.900 -0.043 0.000 0.963 157 Y CA -1.089 57.026 58.100 0.025 0.000 1.240 157 Y CB 0.670 38.912 38.460 -0.363 0.000 1.118 157 Y HN 0.377 nan 8.280 nan 0.000 0.484 158 L N 8.646 129.643 121.223 -0.378 0.000 2.334 158 L HA 0.466 4.805 4.340 -0.001 0.000 0.277 158 L C -2.087 174.541 176.870 -0.403 0.000 1.075 158 L CA -2.082 52.496 54.840 -0.438 0.000 0.804 158 L CB 1.361 43.213 42.059 -0.345 0.000 1.174 158 L HN 0.505 nan 8.230 nan 0.000 0.438 159 P HA 0.117 nan 4.420 nan 0.000 0.271 159 P C -0.817 176.286 177.300 -0.328 0.000 1.218 159 P CA -0.179 62.750 63.100 -0.285 0.000 0.780 159 P CB 1.314 32.891 31.700 -0.204 0.000 0.901 160 V N 2.945 122.532 119.914 -0.546 0.000 2.581 160 V HA 0.127 4.246 4.120 -0.001 0.000 0.303 160 V C 1.972 177.909 176.094 -0.262 0.000 1.041 160 V CA -0.523 61.566 62.300 -0.351 0.000 0.907 160 V CB 1.021 32.633 31.823 -0.352 0.000 0.994 160 V HN 0.711 nan 8.190 nan 0.000 0.442 161 H N 2.509 121.461 119.070 -0.197 0.000 2.252 161 H HA -0.153 4.403 4.556 -0.001 0.000 0.292 161 H C 0.846 176.093 175.328 -0.135 0.000 1.082 161 H CA 2.623 58.580 56.048 -0.151 0.000 1.229 161 H CB 0.351 30.031 29.762 -0.137 0.000 1.353 161 H HN 0.709 nan 8.280 nan 0.000 0.488 162 D N -0.159 120.279 120.400 0.063 0.000 2.427 162 D HA 0.072 4.711 4.640 -0.001 0.000 0.224 162 D C 1.377 177.666 176.300 -0.019 0.000 1.157 162 D CA 0.096 54.117 54.000 0.035 0.000 0.828 162 D CB 0.557 41.388 40.800 0.051 0.000 0.974 162 D HN 0.352 nan 8.370 nan 0.000 0.498 163 K N -0.342 120.009 120.400 -0.081 0.000 2.354 163 K HA 0.120 4.439 4.320 -0.001 0.000 0.210 163 K C 0.378 177.009 176.600 0.052 0.000 1.184 163 K CA 0.435 56.708 56.287 -0.025 0.000 0.880 163 K CB 0.777 33.265 32.500 -0.021 0.000 1.328 163 K HN 0.297 nan 8.250 nan 0.000 0.466 164 H N -1.510 117.565 119.070 0.008 0.000 2.981 164 H HA 0.329 4.885 4.556 -0.001 0.000 0.327 164 H C -0.609 174.704 175.328 -0.026 0.000 1.342 164 H CA -0.994 55.073 56.048 0.032 0.000 1.123 164 H CB 0.659 30.494 29.762 0.122 0.000 1.851 164 H HN 0.009 nan 8.280 nan 0.000 0.531 165 T N -1.370 113.273 114.554 0.149 0.000 2.849 165 T HA 0.717 5.066 4.350 -0.001 0.000 0.276 165 T C 0.691 175.417 174.700 0.044 0.000 0.971 165 T CA -0.227 61.864 62.100 -0.015 0.000 0.949 165 T CB 1.374 70.160 68.868 -0.137 0.000 1.093 165 T HN 0.980 nan 8.240 nan 0.000 0.545 166 G N -0.926 107.749 108.800 -0.208 0.000 3.042 166 G HA2 0.713 4.672 3.960 -0.001 0.000 0.278 166 G HA3 0.713 4.672 3.960 -0.001 0.000 0.278 166 G C -1.852 172.772 174.900 -0.460 0.000 1.371 166 G CA -1.070 43.936 45.100 -0.156 0.000 1.009 166 G HN 0.582 nan 8.290 nan 0.000 0.523 167 F N -1.233 118.737 119.950 0.033 0.000 2.601 167 F HA 0.509 5.035 4.527 -0.001 0.000 0.309 167 F C -0.547 175.192 175.800 -0.100 0.000 1.089 167 F CA -0.768 57.224 58.000 -0.014 0.000 0.940 167 F CB 2.543 41.560 39.000 0.028 0.000 1.273 167 F HN 0.412 nan 8.300 nan 0.000 0.450 168 L N 2.231 123.510 121.223 0.093 0.000 2.272 168 L HA 0.705 5.044 4.340 -0.001 0.000 0.289 168 L C -0.556 176.295 176.870 -0.032 0.000 1.032 168 L CA 0.259 54.990 54.840 -0.182 0.000 0.810 168 L CB 1.097 42.995 42.059 -0.269 0.000 1.205 168 L HN 0.583 nan 8.230 nan 0.000 0.422 169 T N 6.516 121.053 114.554 -0.030 0.000 2.824 169 T HA 0.628 4.978 4.350 -0.001 0.000 0.280 169 T C -0.138 174.601 174.700 0.064 0.000 0.995 169 T CA -0.122 62.030 62.100 0.086 0.000 1.009 169 T CB 0.923 69.929 68.868 0.231 0.000 0.955 169 T HN 0.474 nan 8.240 nan 0.000 0.452 170 I N 1.920 122.528 120.570 0.063 0.000 2.378 170 I HA 0.587 4.756 4.170 -0.001 0.000 0.291 170 I C 1.175 177.342 176.117 0.083 0.000 0.992 170 I CA -0.331 61.018 61.300 0.081 0.000 1.154 170 I CB 1.532 39.551 38.000 0.032 0.000 1.315 170 I HN 0.913 nan 8.210 nan 0.000 0.448 171 G N 3.900 112.762 108.800 0.103 0.000 2.238 171 G HA2 0.009 3.969 3.960 -0.001 0.000 0.217 171 G HA3 0.009 3.969 3.960 -0.001 0.000 0.217 171 G C 0.217 175.169 174.900 0.087 0.000 0.996 171 G CA -0.294 44.856 45.100 0.084 0.000 0.632 171 G HN 1.271 nan 8.290 nan 0.000 0.503 172 G N -0.875 107.989 108.800 0.105 0.000 2.387 172 G HA2 0.562 4.522 3.960 -0.001 0.000 0.294 172 G HA3 0.562 4.522 3.960 -0.001 0.000 0.294 172 G C -1.070 173.927 174.900 0.161 0.000 1.509 172 G CA -0.454 44.714 45.100 0.113 0.000 0.806 172 G HN 0.764 nan 8.290 nan 0.000 0.546 173 I N 0.531 121.209 120.570 0.180 0.000 2.365 173 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 173 I C 0.049 176.288 176.117 0.204 0.000 1.004 173 I CA -0.386 61.081 61.300 0.278 0.000 1.311 173 I CB 1.668 39.848 38.000 0.300 0.000 1.401 173 I HN 0.395 nan 8.210 nan 0.000 0.491 174 E N 4.056 124.378 120.200 0.203 0.000 2.171 174 E HA 0.177 4.527 4.350 -0.001 0.000 0.271 174 E C 0.124 176.555 176.600 -0.283 0.000 0.916 174 E CA -0.392 55.931 56.400 -0.127 0.000 0.774 174 E CB 2.088 31.542 29.700 -0.410 0.000 1.128 174 E HN 0.516 nan 8.360 nan 0.000 0.403 175 E N 2.595 122.560 120.200 -0.391 0.000 2.268 175 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 175 E C 1.827 177.967 176.600 -0.766 0.000 0.995 175 E CA 0.747 56.740 56.400 -0.678 0.000 0.836 175 E CB 0.218 29.630 29.700 -0.481 0.000 0.763 175 E HN 0.422 nan 8.360 nan 0.000 0.491 176 R N -0.086 119.984 120.500 -0.716 0.000 2.105 176 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 176 R C 1.550 177.458 176.300 -0.655 0.000 1.135 176 R CA 1.403 57.100 56.100 -0.671 0.000 0.967 176 R CB -0.691 29.185 30.300 -0.708 0.000 0.861 176 R HN 0.115 nan 8.270 nan 0.000 0.442 177 F N 1.279 120.818 119.950 -0.686 0.000 2.146 177 F HA -0.013 4.514 4.527 -0.001 0.000 0.298 177 F C 1.224 176.630 175.800 -0.657 0.000 1.096 177 F CA 0.130 57.560 58.000 -0.950 0.000 1.275 177 F CB -0.815 37.536 39.000 -1.082 0.000 1.008 177 F HN 0.081 nan 8.300 nan 0.000 0.480 178 Y N -0.070 119.926 120.300 -0.506 0.000 2.549 178 Y HA 0.639 5.188 4.550 -0.001 0.000 0.339 178 Y C -0.558 175.263 175.900 -0.132 0.000 1.053 178 Y CA -2.311 55.632 58.100 -0.261 0.000 1.105 178 Y CB 0.673 38.994 38.460 -0.232 0.000 1.258 178 Y HN 0.117 nan 8.280 nan 0.000 0.478 179 E N 1.464 121.731 120.200 0.112 0.000 2.234 179 E HA 0.701 5.051 4.350 -0.001 0.000 0.266 179 E C -0.198 176.509 176.600 0.179 0.000 0.877 179 E CA -0.872 55.561 56.400 0.056 0.000 0.758 179 E CB 1.757 31.466 29.700 0.014 0.000 1.170 179 E HN 1.415 nan 8.360 nan 0.000 0.415 180 G N 2.742 111.641 108.800 0.164 0.000 2.592 180 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.684 180 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.684 180 G C -2.755 172.297 174.900 0.253 0.000 1.291 180 G CA -0.638 44.567 45.100 0.175 0.000 0.891 180 G HN 0.625 nan 8.290 nan 0.000 0.544 181 P HA 0.442 nan 4.420 nan 0.000 0.276 181 P C 0.240 177.604 177.300 0.107 0.000 1.230 181 P CA -0.255 62.939 63.100 0.157 0.000 0.776 181 P CB 0.910 32.673 31.700 0.105 0.000 0.888 182 L N 2.523 123.766 121.223 0.034 0.000 2.439 182 L HA 0.196 4.535 4.340 -0.001 0.000 0.269 182 L C 0.764 177.639 176.870 0.008 0.000 1.179 182 L CA 0.653 55.433 54.840 -0.100 0.000 0.828 182 L CB 0.390 42.328 42.059 -0.203 0.000 1.106 182 L HN 0.414 nan 8.230 nan 0.000 0.467 183 T N 2.074 116.610 114.554 -0.029 0.000 2.841 183 T HA 0.406 4.756 4.350 -0.001 0.000 0.285 183 T C -1.031 173.659 174.700 -0.016 0.000 0.991 183 T CA -0.388 61.756 62.100 0.073 0.000 0.966 183 T CB 0.644 69.599 68.868 0.145 0.000 0.962 183 T HN 0.114 nan 8.240 nan 0.000 0.438 184 Y N 2.279 122.587 120.300 0.013 0.000 2.326 184 Y HA 0.420 4.970 4.550 -0.001 0.000 0.337 184 Y C 0.849 176.755 175.900 0.009 0.000 1.023 184 Y CA -0.718 57.374 58.100 -0.013 0.000 1.143 184 Y CB 1.012 39.468 38.460 -0.006 0.000 1.183 184 Y HN 0.454 nan 8.280 nan 0.000 0.485 185 E N 2.698 122.962 120.200 0.106 0.000 2.212 185 E HA 0.268 4.617 4.350 -0.001 0.000 0.268 185 E C -1.052 175.601 176.600 0.089 0.000 0.902 185 E CA -1.158 55.288 56.400 0.077 0.000 0.779 185 E CB 2.587 32.294 29.700 0.011 0.000 1.172 185 E HN 0.440 nan 8.360 nan 0.000 0.409 186 K N 2.228 122.674 120.400 0.076 0.000 2.174 186 K HA 0.290 4.610 4.320 -0.001 0.000 0.275 186 K C -0.214 176.414 176.600 0.045 0.000 1.015 186 K CA -0.453 55.879 56.287 0.075 0.000 0.933 186 K CB 0.583 33.108 32.500 0.042 0.000 1.025 186 K HN 0.393 nan 8.250 nan 0.000 0.463 187 L N 4.121 125.376 121.223 0.053 0.000 2.456 187 L HA 0.035 4.375 4.340 -0.001 0.000 0.272 187 L C 1.078 177.900 176.870 -0.079 0.000 1.189 187 L CA -0.243 54.587 54.840 -0.016 0.000 0.846 187 L CB 0.368 42.366 42.059 -0.102 0.000 1.111 187 L HN 0.875 nan 8.230 nan 0.000 0.475 188 N N 0.165 118.816 118.700 -0.082 0.000 2.424 188 N HA -0.022 4.717 4.740 -0.001 0.000 0.178 188 N C 0.068 175.348 175.510 -0.383 0.000 1.060 188 N CA 0.567 53.521 53.050 -0.160 0.000 0.901 188 N CB 0.286 38.739 38.487 -0.056 0.000 0.979 188 N HN 0.505 nan 8.380 nan 0.000 0.451 189 H N -0.670 118.300 119.070 -0.167 0.000 2.974 189 H HA 0.178 4.733 4.556 -0.001 0.000 0.366 189 H C -1.189 173.879 175.328 -0.433 0.000 1.155 189 H CA -0.715 55.197 56.048 -0.227 0.000 1.186 189 H CB 1.646 31.312 29.762 -0.160 0.000 1.799 189 H HN 0.075 nan 8.280 nan 0.000 0.541 190 D N 2.938 123.072 120.400 -0.443 0.000 2.688 190 D HA 0.071 4.710 4.640 -0.001 0.000 0.228 190 D C 0.596 176.474 176.300 -0.702 0.000 1.116 190 D CA 0.233 53.625 54.000 -1.012 0.000 1.023 190 D CB 0.584 40.846 40.800 -0.896 0.000 1.100 190 D HN 0.257 nan 8.370 nan 0.000 0.487 191 L N -0.121 120.773 121.223 -0.548 0.000 3.776 191 L HA 0.329 4.668 4.340 -0.001 0.000 0.190 191 L C -0.417 176.282 176.870 -0.285 0.000 1.238 191 L CA 0.225 54.867 54.840 -0.329 0.000 1.153 191 L CB -0.312 41.582 42.059 -0.275 0.000 1.662 191 L HN 0.004 nan 8.230 nan 0.000 0.759 192 Y N -1.296 118.955 120.300 -0.081 0.000 2.298 192 Y HA 0.134 4.684 4.550 -0.001 0.000 0.329 192 Y C -0.642 175.227 175.900 -0.052 0.000 1.293 192 Y CA -0.250 57.856 58.100 0.009 0.000 1.388 192 Y CB 0.218 38.690 38.460 0.019 0.000 1.309 192 Y HN 0.181 nan 8.280 nan 0.000 0.544 193 W N 3.470 125.011 121.300 0.400 0.000 2.229 193 W HA 0.135 4.795 4.660 -0.000 0.000 0.475 193 W C -0.290 176.320 176.519 0.152 0.000 0.936 193 W CA -0.209 57.329 57.345 0.323 0.000 1.783 193 W CB -0.565 29.159 29.460 0.440 0.000 1.760 193 W HN 0.284 nan 8.180 nan 0.000 0.318 194 Q N 3.462 123.377 119.800 0.192 0.000 2.340 194 Q HA 0.740 5.079 4.340 -0.001 0.000 0.268 194 Q C -0.447 175.569 176.000 0.026 0.000 1.031 194 Q CA -0.988 54.858 55.803 0.071 0.000 0.804 194 Q CB 2.206 30.973 28.738 0.049 0.000 1.286 194 Q HN 0.540 nan 8.270 nan 0.000 0.448 195 I N -1.675 118.876 120.570 -0.031 0.000 3.145 195 I HA 0.643 4.812 4.170 -0.001 0.000 0.313 195 I C -0.986 175.091 176.117 -0.066 0.000 1.122 195 I CA -1.000 60.274 61.300 -0.044 0.000 0.987 195 I CB 2.745 40.706 38.000 -0.066 0.000 1.236 195 I HN 0.437 nan 8.210 nan 0.000 0.453 196 T N 4.664 119.194 114.554 -0.041 0.000 2.749 196 T HA 0.690 5.039 4.350 -0.001 0.000 0.287 196 T C -0.425 174.264 174.700 -0.018 0.000 0.970 196 T CA -0.323 61.763 62.100 -0.024 0.000 0.980 196 T CB 0.675 69.542 68.868 -0.001 0.000 0.924 196 T HN 0.357 nan 8.240 nan 0.000 0.456 197 L N 2.630 123.839 121.223 -0.024 0.000 2.455 197 L HA 0.410 4.750 4.340 -0.001 0.000 0.264 197 L C -0.924 175.988 176.870 0.070 0.000 0.968 197 L CA -1.214 53.636 54.840 0.017 0.000 0.827 197 L CB 2.470 44.492 42.059 -0.062 0.000 1.317 197 L HN 0.468 nan 8.230 nan 0.000 0.407 198 D N 2.655 123.136 120.400 0.134 0.000 2.371 198 D HA 0.375 5.014 4.640 -0.001 0.000 0.256 198 D C -0.005 176.442 176.300 0.245 0.000 1.193 198 D CA 0.374 54.482 54.000 0.180 0.000 0.881 198 D CB 1.529 42.440 40.800 0.186 0.000 1.143 198 D HN 0.519 nan 8.370 nan 0.000 0.473 199 A N 3.628 126.525 122.820 0.130 0.000 2.271 199 A HA 0.615 4.935 4.320 -0.001 0.000 0.317 199 A C -0.807 176.847 177.584 0.117 0.000 1.245 199 A CA -0.727 51.236 52.037 -0.122 0.000 0.857 199 A CB 0.211 18.803 19.000 -0.679 0.000 1.175 199 A HN 0.783 nan 8.150 nan 0.000 0.512 200 H N -1.300 117.718 119.070 -0.086 0.000 2.894 200 H HA 0.717 5.272 4.556 -0.001 0.000 0.367 200 H C -1.514 173.807 175.328 -0.012 0.000 1.144 200 H CA -1.225 54.857 56.048 0.058 0.000 1.180 200 H CB 1.735 31.515 29.762 0.029 0.000 1.758 200 H HN 0.261 nan 8.280 nan 0.000 0.541 201 V N 3.386 123.339 119.914 0.065 0.000 2.501 201 V HA 0.513 4.632 4.120 -0.001 0.000 0.277 201 V C 1.047 177.082 176.094 -0.098 0.000 1.004 201 V CA 0.191 62.428 62.300 -0.106 0.000 0.862 201 V CB 0.461 32.182 31.823 -0.171 0.000 1.035 201 V HN 1.389 nan 8.190 nan 0.000 0.448 202 G N 5.269 114.031 108.800 -0.063 0.000 2.675 202 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.312 202 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.312 202 G C 0.810 175.705 174.900 -0.009 0.000 1.186 202 G CA 0.924 46.000 45.100 -0.040 0.000 0.965 202 G HN 0.585 nan 8.290 nan 0.000 0.548 203 N N 0.833 119.512 118.700 -0.036 0.000 2.439 203 N HA 0.110 4.849 4.740 -0.001 0.000 0.176 203 N C 1.215 176.712 175.510 -0.021 0.000 1.029 203 N CA 0.706 53.742 53.050 -0.024 0.000 0.886 203 N CB 0.309 38.774 38.487 -0.036 0.000 1.057 203 N HN 0.592 nan 8.380 nan 0.000 0.437 204 I N 2.114 122.635 120.570 -0.081 0.000 2.769 204 I HA -0.054 4.115 4.170 -0.001 0.000 0.285 204 I C 0.289 176.448 176.117 0.070 0.000 1.173 204 I CA 0.216 61.440 61.300 -0.127 0.000 1.389 204 I CB -0.118 37.606 38.000 -0.460 0.000 1.404 204 I HN 0.069 nan 8.210 nan 0.000 0.544 205 M N 8.434 128.132 119.600 0.164 0.000 2.393 205 M HA 0.628 5.108 4.480 -0.001 0.000 0.316 205 M C -1.871 174.631 176.300 0.336 0.000 1.087 205 M CA -0.593 54.867 55.300 0.267 0.000 0.937 205 M CB 1.759 34.425 32.600 0.109 0.000 1.668 205 M HN 0.441 nan 8.290 nan 0.000 0.438 206 L N 4.462 125.921 121.223 0.394 0.000 2.388 206 L HA 0.528 4.868 4.340 -0.001 0.000 0.267 206 L C -0.929 176.062 176.870 0.203 0.000 0.995 206 L CA 0.116 55.147 54.840 0.318 0.000 0.864 206 L CB 1.364 43.672 42.059 0.416 0.000 1.216 206 L HN 0.812 nan 8.230 nan 0.000 0.430 207 E N 4.188 124.474 120.200 0.144 0.000 2.383 207 E HA 0.138 4.488 4.350 -0.001 0.000 0.264 207 E C -0.208 176.450 176.600 0.095 0.000 1.050 207 E CA -0.307 56.154 56.400 0.101 0.000 0.896 207 E CB 0.472 30.212 29.700 0.066 0.000 0.982 207 E HN 0.322 nan 8.360 nan 0.000 0.424 208 K N -0.196 120.251 120.400 0.078 0.000 3.257 208 K HA -0.227 4.092 4.320 -0.001 0.000 0.270 208 K C -0.877 175.764 176.600 0.068 0.000 0.984 208 K CA 0.204 56.527 56.287 0.061 0.000 0.739 208 K CB -1.299 31.230 32.500 0.049 0.000 1.351 208 K HN 0.552 nan 8.250 nan 0.000 0.463 209 A N 1.305 124.172 122.820 0.079 0.000 2.310 209 A HA 0.342 4.661 4.320 -0.001 0.000 0.299 209 A C 0.257 177.869 177.584 0.048 0.000 1.147 209 A CA -0.512 51.590 52.037 0.110 0.000 0.818 209 A CB 0.658 19.798 19.000 0.233 0.000 1.096 209 A HN 0.398 nan 8.150 nan 0.000 0.495 210 N N 0.449 119.169 118.700 0.034 0.000 2.447 210 N HA 0.157 4.897 4.740 -0.001 0.000 0.263 210 N C -1.134 174.328 175.510 -0.079 0.000 1.226 210 N CA 0.318 53.346 53.050 -0.038 0.000 0.906 210 N CB -0.018 38.420 38.487 -0.083 0.000 1.060 210 N HN 0.504 nan 8.380 nan 0.000 0.468 211 C N 5.181 124.391 119.300 -0.150 0.000 2.356 211 C HA 0.456 4.916 4.460 -0.001 0.000 0.324 211 C C 0.296 175.147 174.990 -0.231 0.000 1.167 211 C CA -0.974 57.893 59.018 -0.251 0.000 1.420 211 C CB -0.737 26.751 27.740 -0.420 0.000 2.036 211 C HN 0.637 nan 8.230 nan 0.000 0.435 212 I N 3.140 123.560 120.570 -0.251 0.000 2.342 212 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 212 I C -0.154 175.889 176.117 -0.124 0.000 1.010 212 I CA 0.065 61.264 61.300 -0.170 0.000 1.308 212 I CB 1.145 38.927 38.000 -0.363 0.000 1.400 212 I HN 0.314 nan 8.210 nan 0.000 0.488 213 V N 5.720 125.661 119.914 0.045 0.000 2.333 213 V HA 0.293 4.413 4.120 -0.001 0.000 0.274 213 V C -0.478 175.722 176.094 0.177 0.000 1.028 213 V CA -0.334 62.003 62.300 0.062 0.000 0.851 213 V CB 1.286 33.182 31.823 0.122 0.000 1.000 213 V HN 0.606 nan 8.190 nan 0.000 0.456 214 D N 2.989 123.430 120.400 0.068 0.000 2.542 214 D HA 0.260 4.900 4.640 -0.001 0.000 0.252 214 D C 1.065 177.353 176.300 -0.020 0.000 1.222 214 D CA -0.175 53.855 54.000 0.050 0.000 0.895 214 D CB 2.247 43.066 40.800 0.030 0.000 1.207 214 D HN 0.448 nan 8.370 nan 0.000 0.558 215 S N 1.582 117.220 115.700 -0.104 0.000 2.447 215 S HA 0.029 4.498 4.470 -0.001 0.000 0.233 215 S C 1.523 175.968 174.600 -0.259 0.000 1.006 215 S CA 0.473 58.552 58.200 -0.201 0.000 0.957 215 S CB 0.108 63.041 63.200 -0.444 0.000 0.773 215 S HN 0.436 nan 8.310 nan 0.000 0.507 216 G N 0.760 109.444 108.800 -0.194 0.000 4.125 216 G HA2 0.470 4.430 3.960 -0.001 0.000 0.301 216 G HA3 0.470 4.430 3.960 -0.001 0.000 0.301 216 G C -0.484 174.340 174.900 -0.127 0.000 1.273 216 G CA -0.383 44.580 45.100 -0.230 0.000 1.095 216 G HN 0.344 nan 8.290 nan 0.000 0.582 217 T N -0.103 114.396 114.554 -0.091 0.000 2.879 217 T HA 0.318 4.667 4.350 -0.001 0.000 0.290 217 T C 1.223 175.909 174.700 -0.023 0.000 0.993 217 T CA -0.156 61.927 62.100 -0.029 0.000 0.975 217 T CB 1.689 70.559 68.868 0.004 0.000 0.981 217 T HN 0.206 nan 8.240 nan 0.000 0.439 218 S N 1.361 117.059 115.700 -0.003 0.000 2.558 218 S HA 0.450 4.919 4.470 -0.001 0.000 0.217 218 S C 0.848 175.479 174.600 0.050 0.000 0.975 218 S CA -0.177 58.032 58.200 0.016 0.000 0.912 218 S CB 0.132 63.347 63.200 0.024 0.000 0.776 218 S HN 0.797 nan 8.310 nan 0.000 0.526 219 A N 1.063 123.916 122.820 0.054 0.000 2.347 219 A HA 0.770 5.090 4.320 -0.001 0.000 0.301 219 A C -0.472 177.146 177.584 0.057 0.000 1.163 219 A CA -0.882 51.199 52.037 0.074 0.000 0.860 219 A CB 0.609 19.654 19.000 0.076 0.000 1.367 219 A HN 0.276 nan 8.150 nan 0.000 0.461 220 I N 0.996 121.590 120.570 0.041 0.000 2.385 220 I HA 0.384 4.553 4.170 -0.001 0.000 0.294 220 I C 0.444 176.561 176.117 0.001 0.000 0.988 220 I CA 0.232 61.504 61.300 -0.046 0.000 1.265 220 I CB 0.885 38.744 38.000 -0.235 0.000 1.388 220 I HN 0.530 nan 8.210 nan 0.000 0.480 221 T N 5.369 119.922 114.554 -0.003 0.000 2.925 221 T HA 0.710 5.059 4.350 -0.001 0.000 0.285 221 T C -0.479 174.196 174.700 -0.042 0.000 1.021 221 T CA -0.383 61.728 62.100 0.019 0.000 1.042 221 T CB 1.919 70.812 68.868 0.042 0.000 1.037 221 T HN 0.324 nan 8.240 nan 0.000 0.481 222 V N 4.551 124.399 119.914 -0.110 0.000 2.969 222 V HA 0.382 4.501 4.120 -0.001 0.000 0.304 222 V C -2.509 173.398 176.094 -0.312 0.000 1.192 222 V CA -2.129 59.966 62.300 -0.343 0.000 0.962 222 V CB 2.600 34.471 31.823 0.080 0.000 1.045 222 V HN 0.680 nan 8.190 nan 0.000 0.428 223 P HA 0.041 nan 4.420 nan 0.000 0.265 223 P C 0.916 178.210 177.300 -0.010 0.000 1.187 223 P CA 0.554 63.528 63.100 -0.211 0.000 0.766 223 P CB 0.573 32.141 31.700 -0.220 0.000 0.820 224 T N 1.176 115.739 114.554 0.015 0.000 2.720 224 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 224 T C 1.305 176.053 174.700 0.080 0.000 1.037 224 T CA 2.036 64.166 62.100 0.050 0.000 1.144 224 T CB -0.700 68.186 68.868 0.029 0.000 0.864 224 T HN 0.596 nan 8.240 nan 0.000 0.444 225 D N -0.471 119.981 120.400 0.086 0.000 2.149 225 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 225 D C 2.044 178.414 176.300 0.117 0.000 0.972 225 D CA 0.687 54.738 54.000 0.086 0.000 0.835 225 D CB -0.903 39.941 40.800 0.074 0.000 0.966 225 D HN 0.481 nan 8.370 nan 0.000 0.476 226 F N 1.267 121.225 119.950 0.014 0.000 2.087 226 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 226 F C 2.329 178.156 175.800 0.046 0.000 1.100 226 F CA 1.244 59.273 58.000 0.048 0.000 1.226 226 F CB -0.278 38.755 39.000 0.054 0.000 0.983 226 F HN -0.044 nan 8.300 nan 0.000 0.479 227 L N 0.933 122.294 121.223 0.230 0.000 2.042 227 L HA -0.274 4.065 4.340 -0.001 0.000 0.210 227 L C 2.069 178.933 176.870 -0.010 0.000 1.076 227 L CA 1.920 56.830 54.840 0.116 0.000 0.749 227 L CB -1.160 40.973 42.059 0.123 0.000 0.893 227 L HN 0.095 nan 8.230 nan 0.000 0.432 228 N N 0.123 118.825 118.700 0.005 0.000 2.069 228 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 228 N C 1.749 177.217 175.510 -0.070 0.000 1.031 228 N CA 1.673 54.709 53.050 -0.023 0.000 0.852 228 N CB -0.304 38.186 38.487 0.005 0.000 1.018 228 N HN 0.443 nan 8.380 nan 0.000 0.423 229 K N 0.509 120.847 120.400 -0.102 0.000 2.063 229 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 229 K C 2.165 178.653 176.600 -0.187 0.000 1.048 229 K CA 1.146 57.341 56.287 -0.153 0.000 0.928 229 K CB -0.178 32.199 32.500 -0.204 0.000 0.713 229 K HN 0.203 nan 8.250 nan 0.000 0.442 230 M N 0.655 120.116 119.600 -0.231 0.000 2.086 230 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 230 M C 2.180 178.389 176.300 -0.152 0.000 1.067 230 M CA 1.548 56.725 55.300 -0.204 0.000 1.116 230 M CB -0.363 32.128 32.600 -0.182 0.000 1.348 230 M HN 0.112 nan 8.290 nan 0.000 0.407 231 L N -0.233 120.901 121.223 -0.148 0.000 2.127 231 L HA -0.253 4.087 4.340 -0.001 0.000 0.211 231 L C 2.534 179.345 176.870 -0.099 0.000 1.089 231 L CA 1.268 56.013 54.840 -0.158 0.000 0.757 231 L CB -0.684 41.265 42.059 -0.183 0.000 0.899 231 L HN 0.406 nan 8.230 nan 0.000 0.434 232 Q N 0.384 120.134 119.800 -0.083 0.000 2.197 232 Q HA -0.197 4.143 4.340 -0.001 0.000 0.207 232 Q C 1.012 176.980 176.000 -0.054 0.000 0.984 232 Q CA 1.599 57.366 55.803 -0.059 0.000 0.869 232 Q CB -0.149 28.554 28.738 -0.060 0.000 0.906 232 Q HN 0.730 nan 8.270 nan 0.000 0.426 233 N N -1.021 117.638 118.700 -0.068 0.000 2.275 233 N HA 0.149 4.888 4.740 -0.001 0.000 0.236 233 N C -0.178 175.303 175.510 -0.049 0.000 1.154 233 N CA -0.043 52.974 53.050 -0.054 0.000 0.866 233 N CB 0.602 39.056 38.487 -0.055 0.000 1.093 233 N HN 0.068 nan 8.380 nan 0.000 0.515 234 L N -0.304 120.888 121.223 -0.052 0.000 2.298 234 L HA 0.411 4.750 4.340 -0.001 0.000 0.268 234 L C -0.503 176.357 176.870 -0.017 0.000 1.010 234 L CA -0.633 54.184 54.840 -0.038 0.000 0.812 234 L CB 1.480 43.504 42.059 -0.058 0.000 1.331 234 L HN -0.090 nan 8.230 nan 0.000 0.450 235 D N 0.319 120.720 120.400 0.001 0.000 2.861 235 D HA 0.281 4.921 4.640 -0.001 0.000 0.357 235 D C -0.912 175.412 176.300 0.040 0.000 1.250 235 D CA -0.079 53.931 54.000 0.018 0.000 0.802 235 D CB 0.836 41.645 40.800 0.014 0.000 1.141 235 D HN 0.231 nan 8.370 nan 0.000 0.489 236 V N -1.139 118.810 119.914 0.060 0.000 2.834 236 V HA 0.618 4.738 4.120 -0.001 0.000 0.313 236 V C 0.330 176.518 176.094 0.157 0.000 1.060 236 V CA -0.922 61.443 62.300 0.108 0.000 0.989 236 V CB 1.562 33.459 31.823 0.122 0.000 1.041 236 V HN 0.018 nan 8.190 nan 0.000 0.459 237 I N 3.131 123.793 120.570 0.153 0.000 2.416 237 I HA 0.325 4.495 4.170 -0.001 0.000 0.288 237 I C 0.688 176.898 176.117 0.155 0.000 1.051 237 I CA 0.084 61.460 61.300 0.127 0.000 1.375 237 I CB 0.524 38.570 38.000 0.077 0.000 1.407 237 I HN 0.552 nan 8.210 nan 0.000 0.516 238 K N 5.312 125.763 120.400 0.084 0.000 2.298 238 K HA 0.307 4.626 4.320 -0.001 0.000 0.280 238 K C -0.879 175.640 176.600 -0.135 0.000 1.032 238 K CA -0.387 55.825 56.287 -0.125 0.000 0.958 238 K CB 1.328 33.763 32.500 -0.108 0.000 0.978 238 K HN 0.306 nan 8.250 nan 0.000 0.472 239 V N 7.705 127.501 119.914 -0.197 0.000 2.408 239 V HA 0.047 4.166 4.120 -0.001 0.000 0.267 239 V C -1.386 174.612 176.094 -0.160 0.000 1.047 239 V CA -1.441 60.804 62.300 -0.093 0.000 0.937 239 V CB 0.995 32.826 31.823 0.013 0.000 0.999 239 V HN 0.690 nan 8.190 nan 0.000 0.472 240 P HA -0.224 nan 4.420 nan 0.000 0.218 240 P C 1.204 178.192 177.300 -0.521 0.000 1.132 240 P CA 2.085 64.931 63.100 -0.424 0.000 0.968 240 P CB 0.004 31.378 31.700 -0.542 0.000 0.783 241 F N -2.598 117.293 119.950 -0.097 0.000 2.446 241 F HA 0.150 4.676 4.527 -0.001 0.000 0.292 241 F C 1.414 177.100 175.800 -0.191 0.000 1.096 241 F CA 0.047 57.979 58.000 -0.113 0.000 1.438 241 F CB -0.673 38.278 39.000 -0.080 0.000 1.107 241 F HN -0.218 nan 8.300 nan 0.000 0.546 242 L N 2.058 123.212 121.223 -0.116 0.000 2.379 242 L HA 0.290 4.630 4.340 -0.001 0.000 0.269 242 L C -1.742 174.783 176.870 -0.575 0.000 1.084 242 L CA -1.934 52.640 54.840 -0.443 0.000 0.802 242 L CB 0.227 41.905 42.059 -0.635 0.000 1.175 242 L HN -0.256 nan 8.230 nan 0.000 0.448 243 P HA 0.105 nan 4.420 nan 0.000 0.246 243 P C -0.981 176.235 177.300 -0.139 0.000 1.686 243 P CA 0.252 63.132 63.100 -0.368 0.000 0.867 243 P CB -0.333 31.270 31.700 -0.162 0.000 1.733 244 F N 0.103 119.890 119.950 -0.272 0.000 2.538 244 F HA 0.528 5.054 4.527 -0.001 0.000 0.325 244 F C 0.403 175.930 175.800 -0.455 0.000 1.066 244 F CA -1.834 56.068 58.000 -0.164 0.000 0.946 244 F CB 0.972 39.951 39.000 -0.035 0.000 1.199 244 F HN -0.102 nan 8.300 nan 0.000 0.473 245 Y N -0.451 120.005 120.300 0.260 0.000 2.553 245 Y HA 0.727 5.276 4.550 -0.001 0.000 0.347 245 Y C -0.790 175.183 175.900 0.121 0.000 1.019 245 Y CA -1.232 56.961 58.100 0.154 0.000 1.032 245 Y CB 2.206 40.742 38.460 0.127 0.000 1.284 245 Y HN 0.250 nan 8.280 nan 0.000 0.466 246 V N 1.596 121.651 119.914 0.234 0.000 2.656 246 V HA 0.740 4.859 4.120 -0.001 0.000 0.307 246 V C -0.468 175.701 176.094 0.125 0.000 1.051 246 V CA -0.620 61.767 62.300 0.146 0.000 0.893 246 V CB 2.005 33.888 31.823 0.100 0.000 0.999 246 V HN 0.923 nan 8.190 nan 0.000 0.426 247 T N 1.814 116.423 114.554 0.091 0.000 2.865 247 T HA 0.660 5.010 4.350 -0.001 0.000 0.294 247 T C -0.837 173.887 174.700 0.041 0.000 1.119 247 T CA -0.885 61.255 62.100 0.066 0.000 1.007 247 T CB 1.424 70.330 68.868 0.064 0.000 1.225 247 T HN 0.211 nan 8.240 nan 0.000 0.515 248 L N 1.281 122.523 121.223 0.032 0.000 2.456 248 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 248 L C 1.728 178.603 176.870 0.009 0.000 1.189 248 L CA -0.160 54.694 54.840 0.023 0.000 0.846 248 L CB 0.172 42.243 42.059 0.020 0.000 1.111 248 L HN 1.018 nan 8.230 nan 0.000 0.475 249 c N 1.542 120.146 118.600 0.006 0.000 2.491 249 c HA -0.044 4.525 4.570 -0.001 0.000 0.277 249 c C 1.688 175.768 174.090 -0.016 0.000 1.455 249 c CA 0.305 56.619 56.329 -0.024 0.000 1.758 249 c CB -1.401 41.118 42.510 0.017 0.000 1.745 249 c HN 0.922 nan 8.230 nan 0.000 0.558 250 N N 0.577 119.278 118.700 0.001 0.000 2.234 250 N HA -0.042 4.698 4.740 -0.001 0.000 0.227 250 N C -0.251 175.259 175.510 -0.000 0.000 1.151 250 N CA -0.209 52.840 53.050 -0.002 0.000 0.865 250 N CB -1.191 37.299 38.487 0.004 0.000 1.066 250 N HN 0.575 nan 8.380 nan 0.000 0.515 251 N N 1.104 119.805 118.700 0.002 0.000 2.417 251 N HA -0.101 4.639 4.740 -0.001 0.000 0.272 251 N C 1.086 176.598 175.510 0.004 0.000 1.304 251 N CA 0.310 53.364 53.050 0.007 0.000 0.906 251 N CB 0.570 39.066 38.487 0.014 0.000 1.135 251 N HN 0.374 nan 8.380 nan 0.000 0.483 252 S N 3.371 119.073 115.700 0.003 0.000 2.428 252 S HA -0.149 4.321 4.470 -0.001 0.000 0.230 252 S C 1.453 176.054 174.600 0.003 0.000 1.014 252 S CA 0.689 58.891 58.200 0.003 0.000 0.957 252 S CB -0.020 63.182 63.200 0.003 0.000 0.784 252 S HN 0.665 nan 8.310 nan 0.000 0.499 253 K N 0.833 121.234 120.400 0.002 0.000 2.630 253 K HA 0.235 4.554 4.320 -0.001 0.000 0.204 253 K C -0.394 176.205 176.600 -0.002 0.000 1.024 253 K CA -0.145 56.141 56.287 -0.003 0.000 1.157 253 K CB -0.401 32.096 32.500 -0.005 0.000 0.899 253 K HN 0.458 nan 8.250 nan 0.000 0.501 254 L N 2.714 123.944 121.223 0.011 0.000 2.312 254 L HA 0.333 4.672 4.340 -0.001 0.000 0.281 254 L C -1.913 174.976 176.870 0.032 0.000 1.070 254 L CA -2.172 52.690 54.840 0.036 0.000 0.805 254 L CB 0.894 42.988 42.059 0.059 0.000 1.174 254 L HN 0.121 nan 8.230 nan 0.000 0.434 255 P HA 0.211 nan 4.420 nan 0.000 0.281 255 P C -0.976 176.304 177.300 -0.033 0.000 1.249 255 P CA -0.444 62.609 63.100 -0.079 0.000 0.810 255 P CB 1.108 32.670 31.700 -0.231 0.000 1.008 256 T N 2.250 116.768 114.554 -0.060 0.000 2.767 256 T HA 0.393 4.743 4.350 -0.001 0.000 0.284 256 T C 0.042 174.667 174.700 -0.126 0.000 0.973 256 T CA -0.114 61.999 62.100 0.022 0.000 0.996 256 T CB -0.005 68.899 68.868 0.060 0.000 0.927 256 T HN 0.115 nan 8.240 nan 0.000 0.456 257 F N 2.243 122.200 119.950 0.013 0.000 2.495 257 F HA 0.227 4.753 4.527 -0.001 0.000 0.365 257 F C 1.311 176.884 175.800 -0.379 0.000 1.090 257 F CA -0.084 57.759 58.000 -0.262 0.000 1.235 257 F CB 0.551 39.416 39.000 -0.225 0.000 1.119 257 F HN 0.459 nan 8.300 nan 0.000 0.562 258 E N 3.792 123.681 120.200 -0.518 0.000 2.185 258 E HA 0.347 4.696 4.350 -0.001 0.000 0.261 258 E C -1.426 174.659 176.600 -0.857 0.000 0.879 258 E CA -0.612 55.450 56.400 -0.563 0.000 0.756 258 E CB 1.284 30.588 29.700 -0.660 0.000 1.152 258 E HN 0.360 nan 8.360 nan 0.000 0.416 259 F N 1.442 121.349 119.950 -0.072 0.000 2.458 259 F HA 0.397 4.924 4.527 -0.001 0.000 0.336 259 F C 0.392 176.250 175.800 0.096 0.000 1.114 259 F CA -0.659 57.329 58.000 -0.019 0.000 0.987 259 F CB 1.947 40.938 39.000 -0.015 0.000 1.130 259 F HN 0.166 nan 8.300 nan 0.000 0.458 260 T N -0.847 113.879 114.554 0.286 0.000 2.900 260 T HA 0.781 5.130 4.350 -0.001 0.000 0.295 260 T C -0.460 174.337 174.700 0.163 0.000 1.044 260 T CA -0.882 61.332 62.100 0.189 0.000 0.995 260 T CB 1.807 70.811 68.868 0.226 0.000 1.072 260 T HN 0.649 nan 8.240 nan 0.000 0.473 261 S N 0.656 116.417 115.700 0.100 0.000 2.851 261 S HA 0.497 4.967 4.470 -0.001 0.000 0.313 261 S C 0.685 175.310 174.600 0.043 0.000 1.163 261 S CA -0.983 57.267 58.200 0.083 0.000 0.850 261 S CB 1.274 64.540 63.200 0.109 0.000 1.245 261 S HN 0.677 nan 8.310 nan 0.000 0.558 262 E N 0.555 120.778 120.200 0.039 0.000 2.204 262 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 262 E C 0.924 177.536 176.600 0.019 0.000 0.990 262 E CA 1.547 57.962 56.400 0.025 0.000 0.821 262 E CB -0.340 29.375 29.700 0.025 0.000 0.750 262 E HN 0.648 nan 8.360 nan 0.000 0.477 263 N N -1.094 117.622 118.700 0.026 0.000 2.463 263 N HA 0.093 4.833 4.740 -0.001 0.000 0.183 263 N C 0.324 175.817 175.510 -0.028 0.000 1.064 263 N CA 0.541 53.605 53.050 0.023 0.000 0.879 263 N CB 1.056 39.581 38.487 0.063 0.000 1.148 263 N HN -0.005 nan 8.380 nan 0.000 0.451 264 G N -0.266 108.481 108.800 -0.090 0.000 2.672 264 G HA2 0.526 4.485 3.960 -0.001 0.000 0.292 264 G HA3 0.526 4.485 3.960 -0.001 0.000 0.292 264 G C -1.723 172.886 174.900 -0.486 0.000 1.375 264 G CA -0.586 44.302 45.100 -0.352 0.000 0.890 264 G HN -0.047 nan 8.290 nan 0.000 0.476 265 K N 0.808 120.853 120.400 -0.591 0.000 2.535 265 K HA 0.489 4.809 4.320 -0.001 0.000 0.253 265 K C -1.590 174.730 176.600 -0.467 0.000 0.953 265 K CA -0.658 55.388 56.287 -0.401 0.000 0.863 265 K CB 0.959 33.379 32.500 -0.133 0.000 1.111 265 K HN 0.505 nan 8.250 nan 0.000 0.431 266 Y N 1.724 122.054 120.300 0.050 0.000 2.328 266 Y HA 0.275 4.824 4.550 -0.001 0.000 0.337 266 Y C 0.582 176.613 175.900 0.218 0.000 0.966 266 Y CA -0.980 57.134 58.100 0.023 0.000 1.136 266 Y CB 1.758 40.098 38.460 -0.200 0.000 1.170 266 Y HN 0.448 nan 8.280 nan 0.000 0.470 267 T N 0.852 115.641 114.554 0.392 0.000 2.918 267 T HA 0.682 5.032 4.350 -0.001 0.000 0.286 267 T C -1.296 173.638 174.700 0.390 0.000 1.026 267 T CA -0.837 61.449 62.100 0.310 0.000 1.031 267 T CB 1.697 70.665 68.868 0.167 0.000 1.046 267 T HN 0.448 nan 8.240 nan 0.000 0.479 268 L N 2.368 123.835 121.223 0.406 0.000 2.388 268 L HA 0.546 4.885 4.340 -0.001 0.000 0.267 268 L C -0.478 176.680 176.870 0.480 0.000 0.995 268 L CA -0.464 54.629 54.840 0.422 0.000 0.864 268 L CB 0.933 43.364 42.059 0.620 0.000 1.216 268 L HN 0.764 nan 8.230 nan 0.000 0.430 269 E N 5.050 125.443 120.200 0.322 0.000 2.408 269 E HA 0.187 4.537 4.350 -0.001 0.000 0.259 269 E C -1.700 174.994 176.600 0.157 0.000 1.110 269 E CA -1.244 55.324 56.400 0.279 0.000 0.929 269 E CB 0.193 30.038 29.700 0.242 0.000 0.971 269 E HN 0.372 nan 8.360 nan 0.000 0.438 270 P HA -0.247 nan 4.420 nan 0.000 0.217 270 P C 0.503 177.477 177.300 -0.543 0.000 1.148 270 P CA 1.606 64.280 63.100 -0.710 0.000 0.834 270 P CB 0.075 31.608 31.700 -0.278 0.000 0.783 271 E N -2.320 117.763 120.200 -0.195 0.000 2.516 271 E HA -0.157 4.193 4.350 -0.001 0.000 0.199 271 E C 0.922 177.355 176.600 -0.277 0.000 1.069 271 E CA 0.859 57.133 56.400 -0.210 0.000 0.876 271 E CB -0.762 28.830 29.700 -0.179 0.000 0.843 271 E HN 0.366 nan 8.360 nan 0.000 0.530 272 Y N -0.883 119.340 120.300 -0.129 0.000 2.535 272 Y HA 0.060 4.609 4.550 -0.001 0.000 0.266 272 Y C 1.494 177.422 175.900 0.046 0.000 1.088 272 Y CA 0.227 58.318 58.100 -0.015 0.000 1.285 272 Y CB 0.274 38.767 38.460 0.055 0.000 1.166 272 Y HN 0.233 nan 8.280 nan 0.000 0.525 273 Y N -1.575 118.872 120.300 0.245 0.000 2.524 273 Y HA 0.372 4.921 4.550 -0.001 0.000 0.270 273 Y C 0.324 176.288 175.900 0.108 0.000 1.094 273 Y CA -1.040 57.180 58.100 0.200 0.000 1.276 273 Y CB -0.817 37.812 38.460 0.283 0.000 1.130 273 Y HN -0.231 nan 8.280 nan 0.000 0.536 274 L N 3.006 124.188 121.223 -0.068 0.000 2.543 274 L HA -0.030 4.310 4.340 -0.001 0.000 0.285 274 L C 0.457 177.264 176.870 -0.105 0.000 1.236 274 L CA 0.669 55.465 54.840 -0.074 0.000 0.871 274 L CB 0.401 42.284 42.059 -0.294 0.000 1.121 274 L HN 0.365 nan 8.230 nan 0.000 0.501 275 Q N 3.349 123.104 119.800 -0.073 0.000 2.372 275 Q HA 0.157 4.497 4.340 -0.001 0.000 0.259 275 Q C -0.829 175.108 176.000 -0.106 0.000 0.993 275 Q CA -0.803 54.959 55.803 -0.068 0.000 0.854 275 Q CB 0.721 29.451 28.738 -0.013 0.000 1.231 275 Q HN 0.496 nan 8.270 nan 0.000 0.462 276 H N 4.869 123.910 119.070 -0.049 0.000 2.975 276 H HA 0.092 4.648 4.556 -0.001 0.000 0.303 276 H C 0.094 175.387 175.328 -0.058 0.000 1.023 276 H CA 0.432 56.442 56.048 -0.062 0.000 1.473 276 H CB 0.268 29.971 29.762 -0.099 0.000 1.498 276 H HN 0.553 nan 8.280 nan 0.000 0.549 277 I N 0.639 121.259 120.570 0.083 0.000 2.778 277 I HA 0.196 4.366 4.170 -0.001 0.000 0.285 277 I C 1.039 177.181 176.117 0.041 0.000 1.236 277 I CA -0.571 60.756 61.300 0.045 0.000 1.089 277 I CB 0.966 38.985 38.000 0.032 0.000 1.601 277 I HN 0.233 nan 8.210 nan 0.000 0.573 278 E N 2.930 123.146 120.200 0.026 0.000 2.118 278 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 278 E C 1.554 178.151 176.600 -0.005 0.000 0.992 278 E CA 2.027 58.425 56.400 -0.003 0.000 0.804 278 E CB 0.040 29.706 29.700 -0.057 0.000 0.741 278 E HN 0.828 nan 8.360 nan 0.000 0.458 279 D N -1.053 119.344 120.400 -0.004 0.000 2.378 279 D HA -0.069 4.570 4.640 -0.001 0.000 0.227 279 D C 1.357 177.664 176.300 0.013 0.000 1.012 279 D CA 0.331 54.331 54.000 0.001 0.000 0.905 279 D CB 0.018 40.820 40.800 0.003 0.000 0.895 279 D HN 0.175 nan 8.370 nan 0.000 0.532 280 V N -0.889 119.036 119.914 0.019 0.000 3.212 280 V HA 0.455 4.574 4.120 -0.001 0.000 0.244 280 V C 1.195 177.303 176.094 0.023 0.000 1.151 280 V CA 0.652 62.967 62.300 0.025 0.000 1.119 280 V CB 0.642 32.485 31.823 0.033 0.000 0.838 280 V HN 0.483 nan 8.190 nan 0.000 0.470 281 G N 0.096 108.909 108.800 0.021 0.000 2.616 281 G HA2 0.511 4.471 3.960 -0.001 0.000 0.294 281 G HA3 0.511 4.471 3.960 -0.001 0.000 0.294 281 G C -3.546 171.364 174.900 0.017 0.000 1.489 281 G CA -0.951 44.160 45.100 0.019 0.000 0.836 281 G HN -0.101 nan 8.290 nan 0.000 0.527 282 P HA 0.353 nan 4.420 nan 0.000 0.271 282 P C 0.944 178.255 177.300 0.019 0.000 1.226 282 P CA 1.378 64.482 63.100 0.007 0.000 0.765 282 P CB 1.183 32.883 31.700 0.000 0.000 0.835 283 G N 1.989 110.806 108.800 0.028 0.000 2.249 283 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.273 283 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.273 283 G C -0.320 174.617 174.900 0.062 0.000 1.036 283 G CA -0.315 44.818 45.100 0.054 0.000 0.824 283 G HN 0.470 nan 8.290 nan 0.000 0.504 284 L N -0.238 121.023 121.223 0.063 0.000 2.309 284 L HA 0.809 5.149 4.340 -0.001 0.000 0.282 284 L C 0.241 177.137 176.870 0.044 0.000 1.036 284 L CA -0.650 54.219 54.840 0.048 0.000 0.806 284 L CB 1.744 43.828 42.059 0.041 0.000 1.220 284 L HN 0.245 nan 8.230 nan 0.000 0.429 285 c N 4.242 122.850 118.600 0.014 0.000 2.698 285 c HA 0.588 5.157 4.570 -0.001 0.000 0.309 285 c C -0.198 173.903 174.090 0.018 0.000 1.186 285 c CA -1.246 55.064 56.329 -0.031 0.000 1.474 285 c CB 1.904 44.343 42.510 -0.118 0.000 2.020 285 c HN 0.639 nan 8.230 nan 0.000 0.474 286 M N 3.135 122.745 119.600 0.017 0.000 2.217 286 M HA 0.144 4.624 4.480 -0.001 0.000 0.354 286 M C 1.173 177.538 176.300 0.107 0.000 1.225 286 M CA -0.023 55.313 55.300 0.060 0.000 1.137 286 M CB 0.468 33.072 32.600 0.006 0.000 1.576 286 M HN 0.738 nan 8.290 nan 0.000 0.461 287 L N 3.081 124.417 121.223 0.188 0.000 2.127 287 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 287 L C 0.789 177.825 176.870 0.277 0.000 1.089 287 L CA 1.583 56.572 54.840 0.248 0.000 0.757 287 L CB -0.219 42.002 42.059 0.268 0.000 0.899 287 L HN 0.965 nan 8.230 nan 0.000 0.434 288 N N -0.351 118.470 118.700 0.202 0.000 2.713 288 N HA -0.258 4.481 4.740 -0.001 0.000 0.251 288 N C -0.385 175.236 175.510 0.186 0.000 1.117 288 N CA 0.790 53.940 53.050 0.167 0.000 0.770 288 N CB -1.453 37.132 38.487 0.164 0.000 1.137 288 N HN 0.406 nan 8.380 nan 0.000 0.566 289 I N 1.194 121.881 120.570 0.196 0.000 2.321 289 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 289 I C 0.147 176.392 176.117 0.213 0.000 0.998 289 I CA -0.633 60.770 61.300 0.171 0.000 1.227 289 I CB 1.000 39.103 38.000 0.171 0.000 1.368 289 I HN -0.035 nan 8.210 nan 0.000 0.466 290 I N 5.224 125.905 120.570 0.185 0.000 2.404 290 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 290 I C 0.782 176.991 176.117 0.154 0.000 0.992 290 I CA -0.488 60.937 61.300 0.208 0.000 1.149 290 I CB 1.495 39.611 38.000 0.193 0.000 1.315 290 I HN 0.569 nan 8.210 nan 0.000 0.446 291 G N 5.982 114.877 108.800 0.160 0.000 2.361 291 G HA2 0.420 4.380 3.960 -0.001 0.000 0.260 291 G HA3 0.420 4.380 3.960 -0.001 0.000 0.260 291 G C -0.884 174.048 174.900 0.055 0.000 1.261 291 G CA -0.028 45.132 45.100 0.100 0.000 0.897 291 G HN 0.485 nan 8.290 nan 0.000 0.499 292 L N 2.372 123.603 121.223 0.013 0.000 2.680 292 L HA 0.316 4.656 4.340 -0.001 0.000 0.260 292 L C -1.401 175.440 176.870 -0.048 0.000 0.975 292 L CA -0.678 54.142 54.840 -0.035 0.000 0.920 292 L CB 1.890 43.941 42.059 -0.012 0.000 1.234 292 L HN 0.381 nan 8.230 nan 0.000 0.429 293 D N 4.171 124.518 120.400 -0.089 0.000 2.348 293 D HA 0.380 5.019 4.640 -0.001 0.000 0.253 293 D C -0.488 175.714 176.300 -0.165 0.000 1.161 293 D CA 0.761 54.725 54.000 -0.059 0.000 0.876 293 D CB 0.552 41.321 40.800 -0.051 0.000 1.160 293 D HN 0.145 nan 8.370 nan 0.000 0.459 294 F N 2.131 122.039 119.950 -0.070 0.000 2.457 294 F HA 0.304 4.830 4.527 -0.001 0.000 0.330 294 F C -0.797 174.981 175.800 -0.037 0.000 1.069 294 F CA -1.891 56.077 58.000 -0.054 0.000 1.009 294 F CB 0.298 39.255 39.000 -0.071 0.000 1.276 294 F HN 0.223 nan 8.300 nan 0.000 0.492 295 P HA -0.192 nan 4.420 nan 0.000 0.221 295 P C -0.204 177.148 177.300 0.086 0.000 1.160 295 P CA 1.505 64.665 63.100 0.099 0.000 0.933 295 P CB -0.425 31.332 31.700 0.095 0.000 0.793 296 V N -2.337 117.633 119.914 0.093 0.000 2.481 296 V HA 0.327 4.447 4.120 -0.001 0.000 0.286 296 V C -2.323 173.803 176.094 0.054 0.000 1.042 296 V CA -2.928 59.401 62.300 0.049 0.000 0.928 296 V CB 0.472 32.299 31.823 0.007 0.000 0.986 296 V HN -0.063 nan 8.190 nan 0.000 0.462 297 P HA 0.118 nan 4.420 nan 0.000 0.258 297 P C -0.159 177.112 177.300 -0.048 0.000 1.172 297 P CA 0.742 63.842 63.100 -0.001 0.000 0.762 297 P CB 0.183 31.899 31.700 0.026 0.000 0.764 298 T N 3.364 117.830 114.554 -0.146 0.000 2.923 298 T HA 0.540 4.890 4.350 -0.001 0.000 0.311 298 T C -1.000 173.503 174.700 -0.328 0.000 1.183 298 T CA -0.165 61.810 62.100 -0.208 0.000 1.020 298 T CB 0.789 69.377 68.868 -0.466 0.000 1.165 298 T HN 0.014 nan 8.240 nan 0.000 0.482 299 F N 1.706 121.504 119.950 -0.254 0.000 2.493 299 F HA 0.602 5.129 4.527 -0.001 0.000 0.329 299 F C 0.081 175.689 175.800 -0.321 0.000 1.126 299 F CA -1.007 56.840 58.000 -0.254 0.000 0.937 299 F CB 1.223 40.047 39.000 -0.294 0.000 1.146 299 F HN 0.330 nan 8.300 nan 0.000 0.442 300 I N 5.169 125.688 120.570 -0.086 0.000 2.297 300 I HA 0.221 4.390 4.170 -0.001 0.000 0.291 300 I C -0.628 175.381 176.117 -0.180 0.000 1.033 300 I CA -0.400 60.812 61.300 -0.146 0.000 1.253 300 I CB 0.698 38.654 38.000 -0.073 0.000 1.396 300 I HN 0.363 nan 8.210 nan 0.000 0.476 301 L N 7.001 128.030 121.223 -0.323 0.000 2.325 301 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 301 L C 0.879 177.661 176.870 -0.146 0.000 1.089 301 L CA -0.143 54.455 54.840 -0.403 0.000 0.836 301 L CB 0.295 41.770 42.059 -0.974 0.000 1.184 301 L HN 0.677 nan 8.230 nan 0.000 0.444 302 G N 1.236 110.026 108.800 -0.017 0.000 2.990 302 G HA2 0.160 4.120 3.960 -0.001 0.000 0.208 302 G HA3 0.160 4.120 3.960 -0.001 0.000 0.208 302 G C 0.161 175.127 174.900 0.110 0.000 1.334 302 G CA -0.256 44.864 45.100 0.033 0.000 1.024 302 G HN 0.547 nan 8.290 nan 0.000 0.574 303 D N 0.330 120.780 120.400 0.083 0.000 2.268 303 D HA -0.154 4.485 4.640 -0.001 0.000 0.189 303 D C -0.297 176.102 176.300 0.165 0.000 1.010 303 D CA 2.444 56.517 54.000 0.122 0.000 0.862 303 D CB -0.430 40.416 40.800 0.077 0.000 0.943 303 D HN 0.178 nan 8.370 nan 0.000 0.451 304 P HA -0.136 nan 4.420 nan 0.000 0.215 304 P C 1.351 178.811 177.300 0.266 0.000 1.157 304 P CA 0.897 64.144 63.100 0.245 0.000 0.874 304 P CB -0.131 31.745 31.700 0.293 0.000 0.790 305 F N -0.089 119.930 119.950 0.114 0.000 2.069 305 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 305 F C 2.203 178.070 175.800 0.111 0.000 1.113 305 F CA 1.814 59.881 58.000 0.111 0.000 1.214 305 F CB -0.745 38.275 39.000 0.033 0.000 0.978 305 F HN -0.229 nan 8.300 nan 0.000 0.474 306 M N -0.596 119.155 119.600 0.251 0.000 2.279 306 M HA -0.176 4.303 4.480 -0.001 0.000 0.264 306 M C 2.185 178.503 176.300 0.031 0.000 1.062 306 M CA 1.313 56.690 55.300 0.128 0.000 1.099 306 M CB -0.523 32.156 32.600 0.133 0.000 1.394 306 M HN 0.070 nan 8.290 nan 0.000 0.426 307 R N 0.515 121.048 120.500 0.055 0.000 2.127 307 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 307 R C 2.252 178.579 176.300 0.045 0.000 1.134 307 R CA 1.323 57.457 56.100 0.057 0.000 0.975 307 R CB -0.123 30.264 30.300 0.145 0.000 0.865 307 R HN 0.374 nan 8.270 nan 0.000 0.447 308 K N -0.715 119.597 120.400 -0.147 0.000 2.168 308 K HA -0.009 4.310 4.320 -0.001 0.000 0.201 308 K C -0.347 175.915 176.600 -0.563 0.000 1.049 308 K CA 0.488 56.491 56.287 -0.474 0.000 0.974 308 K CB 0.363 32.137 32.500 -1.211 0.000 0.792 308 K HN -0.047 nan 8.250 nan 0.000 0.463 309 Y N 0.883 121.001 120.300 -0.303 0.000 2.385 309 Y HA 0.199 4.748 4.550 -0.001 0.000 0.341 309 Y C -0.273 175.609 175.900 -0.030 0.000 0.965 309 Y CA -1.431 56.521 58.100 -0.246 0.000 1.180 309 Y CB 0.467 38.565 38.460 -0.604 0.000 1.139 309 Y HN -0.023 nan 8.280 nan 0.000 0.502 310 F N 4.310 124.327 119.950 0.112 0.000 2.607 310 F HA 0.292 4.819 4.527 -0.001 0.000 0.374 310 F C 0.378 176.201 175.800 0.037 0.000 1.104 310 F CA -0.057 58.032 58.000 0.148 0.000 1.296 310 F CB 0.442 39.583 39.000 0.234 0.000 1.085 310 F HN 0.497 nan 8.300 nan 0.000 0.584 311 T N 4.065 118.139 114.554 -0.799 0.000 2.916 311 T HA 0.664 5.013 4.350 -0.001 0.000 0.298 311 T C -1.131 172.997 174.700 -0.953 0.000 1.031 311 T CA -0.951 60.685 62.100 -0.772 0.000 0.993 311 T CB 1.063 69.644 68.868 -0.478 0.000 1.045 311 T HN 0.467 nan 8.240 nan 0.000 0.454 312 V N 3.315 122.642 119.914 -0.979 0.000 2.427 312 V HA 0.596 4.715 4.120 -0.001 0.000 0.286 312 V C -0.962 174.492 176.094 -1.066 0.000 1.034 312 V CA -0.759 61.077 62.300 -0.773 0.000 0.893 312 V CB 0.704 32.208 31.823 -0.531 0.000 0.982 312 V HN 0.868 nan 8.190 nan 0.000 0.452 313 F N 2.518 121.918 119.950 -0.916 0.000 2.427 313 F HA 0.481 5.008 4.527 -0.001 0.000 0.348 313 F C 0.072 175.249 175.800 -1.037 0.000 1.125 313 F CA -0.734 56.403 58.000 -1.439 0.000 0.989 313 F CB 1.440 38.854 39.000 -2.643 0.000 1.165 313 F HN 0.375 nan 8.300 nan 0.000 0.442 314 D N 2.826 123.044 120.400 -0.303 0.000 2.440 314 D HA 0.180 4.820 4.640 -0.001 0.000 0.239 314 D C 0.110 176.544 176.300 0.223 0.000 1.084 314 D CA -0.246 53.770 54.000 0.027 0.000 0.843 314 D CB 0.887 41.789 40.800 0.170 0.000 1.097 314 D HN 0.479 nan 8.370 nan 0.000 0.531 315 Y N 1.450 121.839 120.300 0.148 0.000 2.314 315 Y HA -0.076 4.474 4.550 -0.001 0.000 0.294 315 Y C 1.966 177.895 175.900 0.049 0.000 1.119 315 Y CA 0.463 58.542 58.100 -0.034 0.000 1.179 315 Y CB 0.421 38.737 38.460 -0.240 0.000 1.025 315 Y HN 0.360 nan 8.280 nan 0.000 0.541 316 D N -0.069 120.494 120.400 0.272 0.000 2.097 316 D HA -0.154 4.485 4.640 -0.001 0.000 0.195 316 D C 0.949 177.454 176.300 0.342 0.000 0.989 316 D CA 1.266 55.417 54.000 0.252 0.000 0.827 316 D CB -0.313 40.595 40.800 0.180 0.000 0.966 316 D HN 0.311 nan 8.370 nan 0.000 0.456 317 N N 0.264 119.147 118.700 0.305 0.000 2.251 317 N HA -0.031 4.708 4.740 -0.001 0.000 0.217 317 N C -0.466 175.286 175.510 0.403 0.000 1.124 317 N CA -0.056 53.172 53.050 0.296 0.000 0.843 317 N CB -0.022 38.553 38.487 0.148 0.000 1.024 317 N HN 0.348 nan 8.380 nan 0.000 0.501 318 H N -0.612 118.655 119.070 0.328 0.000 2.557 318 H HA -0.144 4.411 4.556 -0.001 0.000 0.319 318 H C -0.463 175.026 175.328 0.267 0.000 1.102 318 H CA 0.599 56.839 56.048 0.319 0.000 1.126 318 H CB -1.298 28.527 29.762 0.104 0.000 1.498 318 H HN 0.099 nan 8.280 nan 0.000 0.411 319 S N -0.512 115.448 115.700 0.434 0.000 2.651 319 S HA 0.596 5.065 4.470 -0.001 0.000 0.279 319 S C -0.151 174.599 174.600 0.251 0.000 1.148 319 S CA -0.745 57.653 58.200 0.330 0.000 0.837 319 S CB 3.383 66.792 63.200 0.348 0.000 1.138 319 S HN 0.107 nan 8.310 nan 0.000 0.478 320 V N 1.443 121.385 119.914 0.048 0.000 2.487 320 V HA 0.716 4.836 4.120 -0.001 0.000 0.298 320 V C 0.531 176.359 176.094 -0.444 0.000 1.028 320 V CA -0.500 61.612 62.300 -0.314 0.000 0.860 320 V CB 1.542 33.170 31.823 -0.325 0.000 0.991 320 V HN 0.982 nan 8.190 nan 0.000 0.427 321 G N 4.239 112.600 108.800 -0.732 0.000 2.389 321 G HA2 0.755 4.715 3.960 -0.001 0.000 0.317 321 G HA3 0.755 4.715 3.960 -0.001 0.000 0.317 321 G C -1.025 173.506 174.900 -0.617 0.000 1.137 321 G CA -0.393 44.182 45.100 -0.875 0.000 0.870 321 G HN 0.595 nan 8.290 nan 0.000 0.496 322 I N 0.924 121.247 120.570 -0.412 0.000 2.548 322 I HA 0.606 4.775 4.170 -0.001 0.000 0.287 322 I C 0.039 176.139 176.117 -0.028 0.000 1.103 322 I CA -0.457 60.698 61.300 -0.240 0.000 1.049 322 I CB 2.229 40.013 38.000 -0.360 0.000 1.232 322 I HN 0.703 nan 8.210 nan 0.000 0.429 323 A N 4.956 127.836 122.820 0.101 0.000 2.566 323 A HA 0.816 5.135 4.320 -0.001 0.000 0.292 323 A C -1.467 176.366 177.584 0.414 0.000 1.112 323 A CA -0.691 51.485 52.037 0.231 0.000 0.707 323 A CB 1.395 20.424 19.000 0.048 0.000 1.302 323 A HN 0.511 nan 8.150 nan 0.000 0.409 324 L N 1.549 122.978 121.223 0.344 0.000 2.513 324 L HA 0.434 4.774 4.340 -0.001 0.000 0.272 324 L C 1.005 178.012 176.870 0.230 0.000 1.187 324 L CA 0.801 55.752 54.840 0.186 0.000 0.895 324 L CB 0.296 42.433 42.059 0.130 0.000 1.147 324 L HN 0.887 nan 8.230 nan 0.000 0.483 325 A N 5.559 128.495 122.820 0.195 0.000 2.407 325 A HA 0.201 4.520 4.320 -0.001 0.000 0.248 325 A C 0.369 178.098 177.584 0.241 0.000 1.082 325 A CA -0.431 51.799 52.037 0.321 0.000 0.785 325 A CB 0.050 19.262 19.000 0.354 0.000 1.020 325 A HN 0.643 nan 8.150 nan 0.000 0.489 326 K N 1.516 122.061 120.400 0.242 0.000 2.416 326 K HA 0.032 4.352 4.320 -0.001 0.000 0.283 326 K C 0.691 177.399 176.600 0.180 0.000 1.037 326 K CA -0.041 56.322 56.287 0.127 0.000 0.995 326 K CB 0.722 33.215 32.500 -0.012 0.000 0.938 326 K HN 0.667 nan 8.250 nan 0.000 0.475 327 K N 1.831 122.317 120.400 0.143 0.000 2.442 327 K HA -0.122 4.198 4.320 -0.001 0.000 0.199 327 K C 0.254 176.983 176.600 0.216 0.000 1.044 327 K CA 0.951 57.349 56.287 0.185 0.000 0.941 327 K CB -0.105 32.470 32.500 0.125 0.000 0.759 327 K HN 0.661 nan 8.250 nan 0.000 0.472 328 N N -0.367 118.391 118.700 0.096 0.000 2.521 328 N HA 0.126 4.865 4.740 -0.001 0.000 0.269 328 N C -1.047 174.452 175.510 -0.019 0.000 1.079 328 N CA -0.519 52.578 53.050 0.079 0.000 0.980 328 N CB 1.341 39.880 38.487 0.087 0.000 1.667 328 N HN -0.134 nan 8.380 nan 0.000 0.498 329 L N 0.000 121.211 121.223 -0.020 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 329 L CB 0.000 42.123 42.059 0.106 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502