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 1s1d_1_A DATA FIRST_RESID 15 DATA SEQUENCE NWYNDTYPLS PPQRTPAGIR YRIAVIADLD TESRAQEENT WFSYLKKGYL DATA SEQUENCE TLSDSGDKVA VEWDKDHGVL ESHLAEKGRG MELSDLIVFN GKLYSVDDRT DATA SEQUENCE GVVYQIEGSK AVPWVILSDG DGTVEKGFKA EWLAVKDERL YVGGLGKEWT DATA SEQUENCE TTTGDVVNEN PEWVKVVGYK GSVDHENWVS NYNALRAAAG IQPPGYLIHE DATA SEQUENCE SACWSDTLQR WFFLPRRASQ ERYSEKDDER KGANLLLSAS PDFGDIAVSH DATA SEQUENCE VGAVVPTHGF SSFKFIPNTD DQIIVALKSE EDSGRVASYI MAFTLDGRFL DATA SEQUENCE LPETKIGSVK YEGIEFI 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.829 175.510 0.531 0.000 1.280 15 N CA 0.000 53.258 53.050 0.347 0.000 0.885 15 N CB 0.000 38.659 38.487 0.287 0.000 1.341 16 W N 1.985 123.392 121.300 0.179 0.000 3.036 16 W HA 0.358 5.018 4.660 -0.001 0.000 0.337 16 W C -1.453 174.890 176.519 -0.294 0.000 1.055 16 W CA -0.493 56.843 57.345 -0.014 0.000 1.248 16 W CB 0.599 30.053 29.460 -0.010 0.000 1.335 16 W HN 0.420 nan 8.180 nan 0.000 0.446 17 Y N 5.884 125.531 120.300 -1.088 0.000 2.712 17 Y HA -0.010 4.539 4.550 -0.001 0.000 0.333 17 Y C 0.160 175.559 175.900 -0.837 0.000 1.225 17 Y CA 1.398 58.776 58.100 -1.203 0.000 1.499 17 Y CB 0.503 38.304 38.460 -1.097 0.000 1.288 17 Y HN 0.376 nan 8.280 nan 0.000 0.575 18 N N 4.819 122.780 118.700 -1.231 0.000 2.457 18 N HA 0.101 4.841 4.740 -0.001 0.000 0.250 18 N C -0.397 174.676 175.510 -0.729 0.000 0.982 18 N CA -0.353 52.267 53.050 -0.717 0.000 0.941 18 N CB 0.677 38.880 38.487 -0.473 0.000 1.120 18 N HN 0.672 nan 8.380 nan 0.000 0.505 19 D N 1.408 121.638 120.400 -0.284 0.000 2.363 19 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 19 D C -0.150 176.164 176.300 0.024 0.000 1.020 19 D CA 0.579 54.564 54.000 -0.025 0.000 0.892 19 D CB 0.087 40.908 40.800 0.034 0.000 0.900 19 D HN 0.467 nan 8.370 nan 0.000 0.531 20 T N 1.147 115.684 114.554 -0.028 0.000 2.831 20 T HA 0.016 4.366 4.350 -0.001 0.000 0.291 20 T C -0.356 174.435 174.700 0.152 0.000 0.981 20 T CA 0.575 62.699 62.100 0.039 0.000 1.174 20 T CB 0.118 68.982 68.868 -0.006 0.000 0.929 20 T HN 0.065 nan 8.240 nan 0.000 0.532 21 Y N 4.064 124.374 120.300 0.017 0.000 2.424 21 Y HA 0.386 4.935 4.550 -0.001 0.000 0.323 21 Y C -2.597 173.326 175.900 0.039 0.000 1.174 21 Y CA -2.180 55.944 58.100 0.040 0.000 1.060 21 Y CB 1.011 39.502 38.460 0.052 0.000 1.314 21 Y HN 0.487 nan 8.280 nan 0.000 0.439 22 P HA 0.247 nan 4.420 nan 0.000 0.274 22 P C 0.950 178.142 177.300 -0.181 0.000 1.264 22 P CA -0.306 62.373 63.100 -0.702 0.000 0.795 22 P CB 0.948 32.395 31.700 -0.422 0.000 1.064 23 L N -1.301 119.870 121.223 -0.086 0.000 2.083 23 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 23 L C 0.884 177.745 176.870 -0.014 0.000 1.083 23 L CA 1.392 56.221 54.840 -0.019 0.000 0.752 23 L CB -0.518 41.538 42.059 -0.005 0.000 0.899 23 L HN 0.259 nan 8.230 nan 0.000 0.433 24 S N -0.965 114.731 115.700 -0.006 0.000 2.475 24 S HA 0.393 4.862 4.470 -0.001 0.000 0.298 24 S C -2.265 172.346 174.600 0.019 0.000 1.119 24 S CA -1.131 57.078 58.200 0.015 0.000 1.085 24 S CB 1.623 64.845 63.200 0.036 0.000 1.028 24 S HN -0.115 nan 8.310 nan 0.000 0.489 25 P HA 0.181 nan 4.420 nan 0.000 0.263 25 P C -2.462 174.831 177.300 -0.012 0.000 1.195 25 P CA -0.742 62.358 63.100 -0.000 0.000 0.762 25 P CB -0.464 31.231 31.700 -0.008 0.000 0.799 26 P HA 0.043 nan 4.420 nan 0.000 0.267 26 P C -0.575 176.618 177.300 -0.178 0.000 1.200 26 P CA 0.303 63.290 63.100 -0.188 0.000 0.772 26 P CB 0.386 31.933 31.700 -0.255 0.000 0.855 27 Q N 2.109 121.773 119.800 -0.227 0.000 2.348 27 Q HA 0.297 4.636 4.340 -0.001 0.000 0.265 27 Q C -0.125 175.763 176.000 -0.188 0.000 0.998 27 Q CA -0.722 54.983 55.803 -0.162 0.000 0.831 27 Q CB 1.907 30.563 28.738 -0.136 0.000 1.251 27 Q HN 0.351 nan 8.270 nan 0.000 0.456 28 R N 1.320 121.735 120.500 -0.140 0.000 2.491 28 R HA 0.269 4.609 4.340 -0.001 0.000 0.283 28 R C -0.176 176.059 176.300 -0.108 0.000 1.072 28 R CA 0.344 56.371 56.100 -0.121 0.000 1.048 28 R CB 0.477 30.725 30.300 -0.088 0.000 0.983 28 R HN 0.687 nan 8.270 nan 0.000 0.450 29 T N 1.148 115.640 114.554 -0.103 0.000 2.926 29 T HA 0.466 4.816 4.350 -0.001 0.000 0.289 29 T C -1.989 172.672 174.700 -0.065 0.000 1.054 29 T CA -1.997 60.050 62.100 -0.088 0.000 1.015 29 T CB 1.883 70.693 68.868 -0.097 0.000 1.167 29 T HN 0.431 nan 8.240 nan 0.000 0.526 30 P HA 0.126 nan 4.420 nan 0.000 0.222 30 P C 1.300 178.578 177.300 -0.036 0.000 1.147 30 P CA 0.787 63.862 63.100 -0.041 0.000 0.790 30 P CB -0.184 31.494 31.700 -0.036 0.000 0.780 31 A N -1.429 121.366 122.820 -0.041 0.000 2.119 31 A HA 0.454 4.774 4.320 -0.001 0.000 0.216 31 A C 1.311 178.878 177.584 -0.028 0.000 1.152 31 A CA 1.418 53.436 52.037 -0.031 0.000 0.708 31 A CB -0.621 18.359 19.000 -0.032 0.000 0.805 31 A HN 0.334 nan 8.150 nan 0.000 0.460 32 G N -1.605 107.170 108.800 -0.041 0.000 2.366 32 G HA2 0.266 4.225 3.960 -0.001 0.000 0.190 32 G HA3 0.266 4.225 3.960 -0.001 0.000 0.190 32 G C -1.242 173.613 174.900 -0.076 0.000 1.299 32 G CA -0.345 44.731 45.100 -0.040 0.000 1.056 32 G HN 0.359 nan 8.290 nan 0.000 0.468 33 I N 0.811 121.326 120.570 -0.092 0.000 2.545 33 I HA 0.618 4.788 4.170 -0.001 0.000 0.292 33 I C 0.091 176.044 176.117 -0.274 0.000 1.040 33 I CA -0.730 60.441 61.300 -0.216 0.000 1.068 33 I CB 2.266 40.115 38.000 -0.252 0.000 1.251 33 I HN 0.556 nan 8.210 nan 0.000 0.424 34 R N 5.094 125.381 120.500 -0.355 0.000 2.562 34 R HA 0.579 4.918 4.340 -0.001 0.000 0.298 34 R C -1.967 174.139 176.300 -0.324 0.000 0.961 34 R CA -0.491 55.476 56.100 -0.221 0.000 0.881 34 R CB 1.328 31.535 30.300 -0.155 0.000 1.159 34 R HN 0.479 nan 8.270 nan 0.000 0.450 35 Y N 1.970 122.375 120.300 0.174 0.000 2.409 35 Y HA 0.379 4.928 4.550 -0.001 0.000 0.343 35 Y C 0.089 176.121 175.900 0.219 0.000 0.973 35 Y CA -1.012 57.215 58.100 0.212 0.000 1.064 35 Y CB 1.512 40.170 38.460 0.329 0.000 1.207 35 Y HN 0.481 nan 8.280 nan 0.000 0.452 36 R N 3.765 124.424 120.500 0.265 0.000 2.489 36 R HA 0.441 4.780 4.340 -0.001 0.000 0.287 36 R C -0.907 175.342 176.300 -0.085 0.000 1.053 36 R CA 0.076 56.119 56.100 -0.094 0.000 1.036 36 R CB -0.277 29.969 30.300 -0.090 0.000 0.966 36 R HN 0.751 nan 8.270 nan 0.000 0.432 37 I N -0.015 120.402 120.570 -0.256 0.000 3.108 37 I HA 0.934 5.104 4.170 -0.001 0.000 0.312 37 I C -1.033 174.982 176.117 -0.169 0.000 1.095 37 I CA -1.340 59.792 61.300 -0.280 0.000 1.000 37 I CB 2.633 40.383 38.000 -0.417 0.000 1.229 37 I HN 0.636 nan 8.210 nan 0.000 0.454 38 A N 2.297 125.056 122.820 -0.102 0.000 2.594 38 A HA 0.801 5.121 4.320 -0.001 0.000 0.295 38 A C -1.023 176.571 177.584 0.017 0.000 1.071 38 A CA -0.454 51.592 52.037 0.015 0.000 0.685 38 A CB 1.780 20.783 19.000 0.006 0.000 1.285 38 A HN 1.405 nan 8.150 nan 0.000 0.405 39 V N -0.583 119.335 119.914 0.006 0.000 2.769 39 V HA 0.911 5.031 4.120 -0.001 0.000 0.312 39 V C -0.738 175.352 176.094 -0.006 0.000 1.061 39 V CA -0.797 61.459 62.300 -0.074 0.000 0.931 39 V CB 1.481 33.107 31.823 -0.329 0.000 1.010 39 V HN 1.027 nan 8.190 nan 0.000 0.433 40 I N 2.979 123.611 120.570 0.104 0.000 2.530 40 I HA 0.879 5.049 4.170 -0.001 0.000 0.297 40 I C 0.404 176.619 176.117 0.164 0.000 1.011 40 I CA -0.497 60.874 61.300 0.119 0.000 1.107 40 I CB 1.676 39.714 38.000 0.064 0.000 1.285 40 I HN 1.139 nan 8.210 nan 0.000 0.436 41 A N 4.554 127.327 122.820 -0.077 0.000 2.306 41 A HA 0.531 4.850 4.320 -0.001 0.000 0.314 41 A C -0.896 176.494 177.584 -0.324 0.000 1.164 41 A CA -0.416 51.398 52.037 -0.372 0.000 0.822 41 A CB 0.389 18.793 19.000 -0.993 0.000 1.130 41 A HN 0.648 nan 8.150 nan 0.000 0.496 42 D N 2.556 122.787 120.400 -0.282 0.000 2.460 42 D HA 0.368 5.007 4.640 -0.001 0.000 0.232 42 D C 0.315 176.458 176.300 -0.263 0.000 1.079 42 D CA -0.230 53.638 54.000 -0.220 0.000 0.864 42 D CB 0.697 41.429 40.800 -0.114 0.000 1.048 42 D HN 0.391 nan 8.370 nan 0.000 0.523 43 L N 2.594 123.628 121.223 -0.315 0.000 2.591 43 L HA 0.092 4.431 4.340 -0.001 0.000 0.228 43 L C 0.738 177.500 176.870 -0.181 0.000 1.133 43 L CA -0.271 54.392 54.840 -0.294 0.000 0.880 43 L CB -0.382 41.414 42.059 -0.440 0.000 1.033 43 L HN 0.390 nan 8.230 nan 0.000 0.450 44 D N -0.198 120.119 120.400 -0.137 0.000 3.321 44 D HA -0.294 4.346 4.640 -0.001 0.000 0.178 44 D C 1.422 177.696 176.300 -0.044 0.000 1.208 44 D CA 2.214 56.170 54.000 -0.073 0.000 1.074 44 D CB -0.496 40.275 40.800 -0.048 0.000 0.560 44 D HN 0.325 nan 8.370 nan 0.000 0.618 45 T N -1.534 113.015 114.554 -0.008 0.000 3.025 45 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 45 T C 1.202 175.924 174.700 0.037 0.000 1.126 45 T CA 1.600 63.721 62.100 0.035 0.000 1.105 45 T CB -0.153 68.742 68.868 0.043 0.000 0.884 45 T HN 0.383 nan 8.240 nan 0.000 0.522 46 E N 1.596 121.786 120.200 -0.017 0.000 2.494 46 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 46 E C 1.879 178.404 176.600 -0.125 0.000 1.074 46 E CA 0.442 56.828 56.400 -0.023 0.000 0.867 46 E CB -0.008 29.680 29.700 -0.020 0.000 0.924 46 E HN 0.788 nan 8.360 nan 0.000 0.502 47 S N 0.486 116.086 115.700 -0.167 0.000 2.561 47 S HA -0.002 4.467 4.470 -0.001 0.000 0.225 47 S C 0.955 175.512 174.600 -0.071 0.000 0.977 47 S CA -0.183 57.787 58.200 -0.385 0.000 0.926 47 S CB -0.075 63.004 63.200 -0.202 0.000 0.769 47 S HN 0.095 nan 8.310 nan 0.000 0.533 48 R N 1.830 122.372 120.500 0.070 0.000 2.449 48 R HA 0.490 4.830 4.340 -0.001 0.000 0.296 48 R C 0.420 176.767 176.300 0.079 0.000 1.047 48 R CA 0.260 56.301 56.100 -0.099 0.000 1.018 48 R CB 0.343 30.600 30.300 -0.072 0.000 0.962 48 R HN 0.438 nan 8.270 nan 0.000 0.428 49 A N 2.709 125.515 122.820 -0.023 0.000 2.257 49 A HA 0.103 4.423 4.320 -0.001 0.000 0.289 49 A C 0.898 178.428 177.584 -0.090 0.000 1.095 49 A CA -0.435 51.611 52.037 0.016 0.000 0.836 49 A CB 0.702 19.681 19.000 -0.036 0.000 1.111 49 A HN 0.869 nan 8.150 nan 0.000 0.497 50 Q N -0.171 119.574 119.800 -0.091 0.000 2.084 50 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 50 Q C 0.535 176.482 176.000 -0.087 0.000 0.978 50 Q CA 1.214 56.969 55.803 -0.080 0.000 0.844 50 Q CB -0.111 28.582 28.738 -0.076 0.000 0.898 50 Q HN 0.828 nan 8.270 nan 0.000 0.426 51 E N 2.346 122.494 120.200 -0.088 0.000 2.465 51 E HA -0.075 4.275 4.350 -0.001 0.000 0.260 51 E C -0.563 175.976 176.600 -0.102 0.000 0.980 51 E CA -0.288 56.072 56.400 -0.066 0.000 0.927 51 E CB 0.480 30.169 29.700 -0.019 0.000 0.934 51 E HN 0.131 nan 8.360 nan 0.000 0.459 52 E N 3.548 123.698 120.200 -0.085 0.000 2.442 52 E HA -0.123 4.226 4.350 -0.001 0.000 0.262 52 E C -0.492 176.035 176.600 -0.122 0.000 1.004 52 E CA 0.197 56.534 56.400 -0.105 0.000 0.928 52 E CB -0.056 29.604 29.700 -0.066 0.000 0.937 52 E HN 0.623 nan 8.360 nan 0.000 0.446 53 N N 0.804 119.386 118.700 -0.196 0.000 2.699 53 N HA -0.169 4.571 4.740 -0.001 0.000 0.256 53 N C -1.397 174.041 175.510 -0.120 0.000 0.993 53 N CA 1.105 54.052 53.050 -0.171 0.000 0.759 53 N CB -0.820 37.745 38.487 0.130 0.000 0.906 53 N HN 0.536 nan 8.380 nan 0.000 0.541 54 T N -0.132 114.076 114.554 -0.575 0.000 2.916 54 T HA 0.506 4.856 4.350 -0.001 0.000 0.298 54 T C -0.752 173.641 174.700 -0.512 0.000 1.031 54 T CA -0.592 61.404 62.100 -0.174 0.000 0.993 54 T CB 1.537 70.422 68.868 0.029 0.000 1.045 54 T HN 0.199 nan 8.240 nan 0.000 0.454 55 W N 2.991 124.362 121.300 0.119 0.000 2.864 55 W HA 0.684 5.343 4.660 -0.001 0.000 0.343 55 W C -1.068 175.538 176.519 0.145 0.000 1.109 55 W CA -1.261 56.153 57.345 0.114 0.000 1.192 55 W CB 1.916 31.387 29.460 0.019 0.000 1.426 55 W HN 0.702 nan 8.180 nan 0.000 0.529 56 F N 0.245 120.269 119.950 0.123 0.000 2.626 56 F HA 0.784 5.310 4.527 -0.001 0.000 0.311 56 F C -0.612 175.179 175.800 -0.015 0.000 1.088 56 F CA -0.931 57.089 58.000 0.033 0.000 0.949 56 F CB 1.742 40.760 39.000 0.030 0.000 1.322 56 F HN 0.119 nan 8.300 nan 0.000 0.461 57 S N 0.683 116.382 115.700 -0.002 0.000 2.806 57 S HA 0.839 5.308 4.470 -0.001 0.000 0.306 57 S C -1.778 172.835 174.600 0.021 0.000 1.167 57 S CA -0.540 57.532 58.200 -0.213 0.000 0.847 57 S CB 1.502 64.566 63.200 -0.227 0.000 1.216 57 S HN 1.020 nan 8.310 nan 0.000 0.532 58 Y N -0.359 119.913 120.300 -0.048 0.000 2.615 58 Y HA 0.835 5.385 4.550 -0.001 0.000 0.341 58 Y C -1.388 174.514 175.900 0.004 0.000 1.089 58 Y CA -1.407 56.663 58.100 -0.050 0.000 1.049 58 Y CB 0.912 39.205 38.460 -0.278 0.000 1.296 58 Y HN 0.530 nan 8.280 nan 0.000 0.470 59 L N 3.111 124.499 121.223 0.276 0.000 2.298 59 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 59 L C -0.711 176.293 176.870 0.223 0.000 1.013 59 L CA -0.824 54.128 54.840 0.187 0.000 0.824 59 L CB 1.291 43.420 42.059 0.117 0.000 1.221 59 L HN 0.763 nan 8.230 nan 0.000 0.418 60 K N 5.509 126.011 120.400 0.171 0.000 2.263 60 K HA 0.446 4.765 4.320 -0.001 0.000 0.272 60 K C -0.883 175.807 176.600 0.150 0.000 1.033 60 K CA -0.540 55.820 56.287 0.121 0.000 0.884 60 K CB 0.739 33.196 32.500 -0.073 0.000 1.107 60 K HN 0.594 nan 8.250 nan 0.000 0.460 61 K N 2.018 122.527 120.400 0.182 0.000 2.118 61 K HA 0.590 4.910 4.320 -0.001 0.000 0.254 61 K C -0.058 176.653 176.600 0.185 0.000 0.961 61 K CA -0.887 55.476 56.287 0.127 0.000 0.876 61 K CB 1.926 34.429 32.500 0.005 0.000 1.077 61 K HN 0.823 nan 8.250 nan 0.000 0.440 62 G N 0.455 109.185 108.800 -0.117 0.000 2.578 62 G HA2 0.417 4.376 3.960 -0.001 0.000 0.302 62 G HA3 0.417 4.376 3.960 -0.001 0.000 0.302 62 G C -2.054 172.442 174.900 -0.673 0.000 1.243 62 G CA -0.466 44.414 45.100 -0.367 0.000 0.843 62 G HN 0.404 nan 8.290 nan 0.000 0.486 63 Y N -0.969 119.135 120.300 -0.326 0.000 2.492 63 Y HA 0.715 5.264 4.550 -0.001 0.000 0.346 63 Y C -0.334 175.430 175.900 -0.225 0.000 0.997 63 Y CA -0.667 57.319 58.100 -0.190 0.000 1.025 63 Y CB 2.603 40.991 38.460 -0.120 0.000 1.263 63 Y HN 0.527 nan 8.280 nan 0.000 0.454 64 L N 3.208 124.494 121.223 0.104 0.000 2.362 64 L HA 0.813 5.153 4.340 -0.001 0.000 0.275 64 L C -0.739 176.256 176.870 0.209 0.000 0.998 64 L CA -0.398 54.507 54.840 0.108 0.000 0.820 64 L CB 1.638 43.789 42.059 0.154 0.000 1.270 64 L HN 0.811 nan 8.230 nan 0.000 0.415 65 T N 2.399 117.025 114.554 0.120 0.000 2.829 65 T HA 0.580 4.929 4.350 -0.001 0.000 0.280 65 T C -0.802 173.960 174.700 0.104 0.000 0.999 65 T CA -0.691 61.465 62.100 0.094 0.000 0.983 65 T CB 1.775 70.654 68.868 0.017 0.000 0.968 65 T HN 0.464 nan 8.240 nan 0.000 0.446 66 L N 3.362 124.653 121.223 0.113 0.000 2.296 66 L HA 0.644 4.984 4.340 -0.001 0.000 0.286 66 L C 0.392 177.290 176.870 0.046 0.000 1.023 66 L CA -0.212 54.682 54.840 0.091 0.000 0.812 66 L CB 1.669 43.801 42.059 0.122 0.000 1.223 66 L HN 0.990 nan 8.230 nan 0.000 0.421 67 S N 1.893 117.614 115.700 0.036 0.000 2.585 67 S HA 0.164 4.633 4.470 -0.001 0.000 0.273 67 S C 0.608 175.217 174.600 0.014 0.000 1.339 67 S CA -0.440 57.771 58.200 0.019 0.000 1.028 67 S CB 0.758 63.971 63.200 0.022 0.000 0.906 67 S HN 0.707 nan 8.310 nan 0.000 0.528 68 D N 1.489 121.891 120.400 0.004 0.000 2.263 68 D HA -0.082 4.558 4.640 -0.001 0.000 0.208 68 D C 2.116 178.420 176.300 0.006 0.000 0.971 68 D CA 1.522 55.523 54.000 0.001 0.000 0.867 68 D CB -0.436 40.360 40.800 -0.007 0.000 0.929 68 D HN 0.750 nan 8.370 nan 0.000 0.492 69 S N -0.826 114.880 115.700 0.010 0.000 2.447 69 S HA 0.013 4.482 4.470 -0.001 0.000 0.233 69 S C 1.942 176.552 174.600 0.017 0.000 1.006 69 S CA 1.063 59.271 58.200 0.013 0.000 0.957 69 S CB -0.218 62.992 63.200 0.017 0.000 0.773 69 S HN 0.313 nan 8.310 nan 0.000 0.507 70 G N 0.957 109.769 108.800 0.020 0.000 2.162 70 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 70 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 70 G C 0.316 175.235 174.900 0.032 0.000 0.976 70 G CA 0.469 45.583 45.100 0.023 0.000 0.655 70 G HN 0.548 nan 8.290 nan 0.000 0.533 71 D N -0.103 120.319 120.400 0.037 0.000 2.389 71 D HA 0.226 4.866 4.640 -0.001 0.000 0.206 71 D C 1.092 177.427 176.300 0.059 0.000 1.055 71 D CA 0.774 54.803 54.000 0.047 0.000 0.856 71 D CB 0.351 41.176 40.800 0.042 0.000 0.957 71 D HN 0.472 nan 8.370 nan 0.000 0.509 72 K N 0.113 120.545 120.400 0.055 0.000 2.523 72 K HA 0.495 4.815 4.320 -0.001 0.000 0.257 72 K C -1.427 175.211 176.600 0.063 0.000 0.932 72 K CA -0.677 55.649 56.287 0.064 0.000 0.812 72 K CB 3.512 36.045 32.500 0.056 0.000 1.326 72 K HN -0.296 nan 8.250 nan 0.000 0.433 73 V N 1.736 121.695 119.914 0.075 0.000 2.495 73 V HA 0.639 4.758 4.120 -0.001 0.000 0.298 73 V C -0.628 175.509 176.094 0.071 0.000 1.031 73 V CA -0.690 61.655 62.300 0.075 0.000 0.871 73 V CB 1.589 33.458 31.823 0.077 0.000 0.988 73 V HN 0.911 nan 8.190 nan 0.000 0.432 74 A N 4.600 127.452 122.820 0.054 0.000 2.350 74 A HA 0.923 5.243 4.320 -0.001 0.000 0.324 74 A C -1.022 176.559 177.584 -0.006 0.000 1.118 74 A CA -0.558 51.498 52.037 0.032 0.000 0.783 74 A CB 1.780 20.793 19.000 0.021 0.000 1.236 74 A HN 0.649 nan 8.150 nan 0.000 0.457 75 V N 2.287 122.173 119.914 -0.047 0.000 2.656 75 V HA 0.573 4.693 4.120 -0.001 0.000 0.307 75 V C -0.383 175.550 176.094 -0.268 0.000 1.051 75 V CA -0.528 61.646 62.300 -0.210 0.000 0.893 75 V CB 1.779 33.434 31.823 -0.279 0.000 0.999 75 V HN 1.066 nan 8.190 nan 0.000 0.426 76 E N 2.648 122.619 120.200 -0.381 0.000 2.343 76 E HA 0.599 4.949 4.350 -0.001 0.000 0.270 76 E C -1.985 174.338 176.600 -0.463 0.000 0.895 76 E CA -0.965 55.266 56.400 -0.281 0.000 0.767 76 E CB 2.326 31.998 29.700 -0.045 0.000 1.248 76 E HN 0.524 nan 8.360 nan 0.000 0.440 77 W N 1.016 122.353 121.300 0.062 0.000 2.761 77 W HA 0.309 4.968 4.660 -0.001 0.000 0.340 77 W C -0.422 176.118 176.519 0.035 0.000 1.072 77 W CA -0.576 56.784 57.345 0.025 0.000 1.215 77 W CB 1.441 30.904 29.460 0.006 0.000 1.420 77 W HN 0.429 nan 8.180 nan 0.000 0.519 78 D N 1.141 121.709 120.400 0.279 0.000 2.390 78 D HA -0.016 4.624 4.640 -0.001 0.000 0.236 78 D C 1.180 177.568 176.300 0.146 0.000 1.189 78 D CA 0.253 54.355 54.000 0.171 0.000 0.887 78 D CB 0.799 41.671 40.800 0.119 0.000 1.198 78 D HN 0.333 nan 8.370 nan 0.000 0.444 79 K N -0.114 120.336 120.400 0.083 0.000 2.097 79 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 79 K C 0.528 177.117 176.600 -0.019 0.000 1.049 79 K CA 0.885 57.194 56.287 0.038 0.000 0.933 79 K CB 0.141 32.651 32.500 0.018 0.000 0.717 79 K HN 0.400 nan 8.250 nan 0.000 0.442 80 D N -1.088 119.288 120.400 -0.040 0.000 2.559 80 D HA 0.123 4.763 4.640 -0.001 0.000 0.250 80 D C -1.072 175.168 176.300 -0.099 0.000 1.135 80 D CA -0.649 53.253 54.000 -0.162 0.000 0.955 80 D CB 1.321 42.017 40.800 -0.173 0.000 1.442 80 D HN 0.151 nan 8.370 nan 0.000 0.471 81 H N -1.593 117.432 119.070 -0.074 0.000 2.615 81 H HA 0.729 5.284 4.556 -0.001 0.000 0.346 81 H C -0.107 175.217 175.328 -0.005 0.000 1.200 81 H CA -1.160 54.863 56.048 -0.042 0.000 1.264 81 H CB 1.231 30.917 29.762 -0.127 0.000 1.699 81 H HN 0.321 nan 8.280 nan 0.000 0.567 82 G N 0.540 109.509 108.800 0.282 0.000 2.343 82 G HA2 0.412 4.371 3.960 -0.001 0.000 0.319 82 G HA3 0.412 4.371 3.960 -0.001 0.000 0.319 82 G C -0.556 174.502 174.900 0.264 0.000 1.126 82 G CA -0.570 44.654 45.100 0.206 0.000 0.889 82 G HN 0.462 nan 8.290 nan 0.000 0.457 83 V N 3.028 123.078 119.914 0.227 0.000 2.546 83 V HA 0.371 4.490 4.120 -0.001 0.000 0.284 83 V C 0.277 176.465 176.094 0.157 0.000 1.050 83 V CA -0.291 62.148 62.300 0.232 0.000 0.981 83 V CB 1.151 33.071 31.823 0.162 0.000 0.990 83 V HN 0.516 nan 8.190 nan 0.000 0.474 84 L N 4.984 126.304 121.223 0.162 0.000 2.346 84 L HA 0.671 5.011 4.340 -0.001 0.000 0.276 84 L C -0.172 176.744 176.870 0.076 0.000 1.006 84 L CA -0.385 54.498 54.840 0.073 0.000 0.817 84 L CB 1.884 43.950 42.059 0.012 0.000 1.272 84 L HN 0.636 nan 8.230 nan 0.000 0.421 85 E N 1.211 121.423 120.200 0.020 0.000 2.369 85 E HA 0.673 5.022 4.350 -0.001 0.000 0.270 85 E C -1.353 175.205 176.600 -0.069 0.000 0.909 85 E CA -0.634 55.776 56.400 0.016 0.000 0.775 85 E CB 2.781 32.477 29.700 -0.006 0.000 1.270 85 E HN 0.452 nan 8.360 nan 0.000 0.445 86 S N -0.281 115.396 115.700 -0.038 0.000 2.579 86 S HA 0.307 4.777 4.470 -0.001 0.000 0.272 86 S C -0.766 173.861 174.600 0.045 0.000 1.141 86 S CA -0.594 57.589 58.200 -0.029 0.000 0.843 86 S CB 0.871 64.126 63.200 0.092 0.000 1.122 86 S HN 0.612 nan 8.310 nan 0.000 0.468 87 H N 1.833 121.103 119.070 0.333 0.000 2.542 87 H HA 0.331 4.886 4.556 -0.001 0.000 0.283 87 H C -0.286 175.276 175.328 0.389 0.000 1.059 87 H CA -0.070 56.231 56.048 0.421 0.000 1.162 87 H CB 0.247 30.162 29.762 0.255 0.000 1.539 87 H HN 0.278 nan 8.280 nan 0.000 0.543 88 L N 1.554 122.958 121.223 0.303 0.000 2.282 88 L HA 0.629 4.969 4.340 -0.001 0.000 0.288 88 L C -0.418 176.324 176.870 -0.214 0.000 1.033 88 L CA -0.447 54.448 54.840 0.093 0.000 0.807 88 L CB 0.869 43.004 42.059 0.127 0.000 1.209 88 L HN 0.092 nan 8.230 nan 0.000 0.423 89 A N 4.181 126.769 122.820 -0.388 0.000 2.594 89 A HA 0.748 5.068 4.320 -0.001 0.000 0.291 89 A C -1.372 175.990 177.584 -0.371 0.000 1.105 89 A CA -0.639 50.970 52.037 -0.713 0.000 0.694 89 A CB 1.389 19.379 19.000 -1.683 0.000 1.291 89 A HN 0.672 nan 8.150 nan 0.000 0.410 90 E N 0.592 120.595 120.200 -0.328 0.000 2.224 90 E HA 0.507 4.856 4.350 -0.001 0.000 0.265 90 E C -0.869 175.637 176.600 -0.156 0.000 0.878 90 E CA -0.622 55.664 56.400 -0.190 0.000 0.759 90 E CB 0.739 30.346 29.700 -0.155 0.000 1.164 90 E HN 0.555 nan 8.360 nan 0.000 0.414 91 K N 2.796 123.140 120.400 -0.094 0.000 3.035 91 K HA -0.271 4.049 4.320 -0.001 0.000 0.262 91 K C 0.539 177.128 176.600 -0.019 0.000 1.024 91 K CA 0.640 56.898 56.287 -0.047 0.000 0.748 91 K CB -1.641 30.829 32.500 -0.050 0.000 1.247 91 K HN 1.042 nan 8.250 nan 0.000 0.482 92 G N -0.078 108.713 108.800 -0.014 0.000 2.155 92 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 92 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 92 G C -0.102 174.864 174.900 0.110 0.000 0.983 92 G CA 0.777 45.961 45.100 0.141 0.000 0.676 92 G HN 0.418 nan 8.290 nan 0.000 0.528 93 R N -0.497 119.862 120.500 -0.234 0.000 2.621 93 R HA 0.677 5.017 4.340 -0.001 0.000 0.292 93 R C 0.245 176.130 176.300 -0.692 0.000 0.969 93 R CA -0.033 55.886 56.100 -0.301 0.000 0.887 93 R CB 2.121 32.348 30.300 -0.121 0.000 1.180 93 R HN 0.575 nan 8.270 nan 0.000 0.450 94 G N 0.861 109.187 108.800 -0.789 0.000 2.608 94 G HA2 0.354 4.314 3.960 -0.001 0.000 0.291 94 G HA3 0.354 4.314 3.960 -0.001 0.000 0.291 94 G C -0.265 174.520 174.900 -0.192 0.000 1.425 94 G CA -0.734 44.014 45.100 -0.587 0.000 0.787 94 G HN 0.466 nan 8.290 nan 0.000 0.484 95 M N -0.717 118.829 119.600 -0.091 0.000 2.503 95 M HA -0.147 4.333 4.480 -0.001 0.000 0.199 95 M C 0.129 176.363 176.300 -0.110 0.000 0.466 95 M CA 0.831 56.075 55.300 -0.093 0.000 0.510 95 M CB -1.937 30.630 32.600 -0.055 0.000 1.858 95 M HN 0.731 nan 8.290 nan 0.000 0.799 96 E N 1.115 121.261 120.200 -0.090 0.000 1.892 96 E HA 0.378 4.727 4.350 -0.001 0.000 0.271 96 E C 0.020 176.582 176.600 -0.064 0.000 1.146 96 E CA -0.262 56.081 56.400 -0.094 0.000 1.096 96 E CB 0.305 29.955 29.700 -0.083 0.000 1.155 96 E HN 0.482 nan 8.360 nan 0.000 0.458 97 L N 1.469 122.646 121.223 -0.078 0.000 2.319 97 L HA 0.111 4.450 4.340 -0.001 0.000 0.280 97 L C 0.976 177.848 176.870 0.003 0.000 1.099 97 L CA 0.025 54.850 54.840 -0.025 0.000 0.828 97 L CB 1.120 43.151 42.059 -0.046 0.000 1.150 97 L HN 0.368 nan 8.230 nan 0.000 0.442 98 S N 0.575 116.304 115.700 0.048 0.000 2.578 98 S HA 0.173 4.643 4.470 -0.001 0.000 0.228 98 S C -0.144 174.529 174.600 0.123 0.000 1.022 98 S CA -0.263 57.978 58.200 0.068 0.000 0.967 98 S CB 0.308 63.537 63.200 0.048 0.000 0.914 98 S HN 0.720 nan 8.310 nan 0.000 0.515 99 D N -0.318 120.162 120.400 0.133 0.000 2.792 99 D HA 0.474 5.113 4.640 -0.001 0.000 0.335 99 D C -2.195 174.198 176.300 0.154 0.000 1.353 99 D CA -0.444 53.654 54.000 0.163 0.000 0.839 99 D CB 1.511 42.436 40.800 0.208 0.000 1.396 99 D HN 0.038 nan 8.370 nan 0.000 0.479 100 L N 1.568 122.886 121.223 0.158 0.000 2.526 100 L HA 0.772 5.111 4.340 -0.001 0.000 0.263 100 L C -1.694 175.282 176.870 0.175 0.000 0.943 100 L CA -0.377 54.557 54.840 0.156 0.000 0.859 100 L CB 1.638 43.765 42.059 0.114 0.000 1.313 100 L HN 0.543 nan 8.230 nan 0.000 0.406 101 I N 3.417 124.119 120.570 0.220 0.000 2.842 101 I HA 0.485 4.655 4.170 -0.001 0.000 0.297 101 I C -1.300 175.005 176.117 0.314 0.000 1.380 101 I CA -0.705 60.747 61.300 0.254 0.000 1.018 101 I CB 2.395 40.543 38.000 0.247 0.000 1.311 101 I HN 0.314 nan 8.210 nan 0.000 0.439 102 V N 6.524 126.643 119.914 0.341 0.000 2.461 102 V HA 0.385 4.504 4.120 -0.001 0.000 0.275 102 V C -0.720 175.633 176.094 0.431 0.000 1.047 102 V CA -0.059 62.459 62.300 0.364 0.000 0.955 102 V CB 1.061 33.161 31.823 0.462 0.000 0.988 102 V HN 0.444 nan 8.190 nan 0.000 0.471 103 F N 5.462 125.571 119.950 0.265 0.000 2.588 103 F HA 0.485 5.012 4.527 -0.001 0.000 0.314 103 F C 0.221 176.112 175.800 0.152 0.000 1.134 103 F CA -1.090 57.063 58.000 0.256 0.000 0.961 103 F CB 1.312 40.464 39.000 0.254 0.000 1.239 103 F HN 0.572 nan 8.300 nan 0.000 0.448 104 N N 3.935 122.234 118.700 -0.668 0.000 2.721 104 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 104 N C 0.760 175.944 175.510 -0.544 0.000 1.072 104 N CA 1.869 54.274 53.050 -1.076 0.000 0.710 104 N CB -1.147 36.753 38.487 -0.979 0.000 0.993 104 N HN 1.829 nan 8.380 nan 0.000 0.547 105 G N -1.349 107.261 108.800 -0.317 0.000 2.168 105 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 105 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 105 G C -0.066 174.757 174.900 -0.129 0.000 0.997 105 G CA 1.046 46.046 45.100 -0.168 0.000 0.708 105 G HN 0.733 nan 8.290 nan 0.000 0.520 106 K N -1.235 119.087 120.400 -0.130 0.000 2.395 106 K HA 0.752 5.072 4.320 -0.001 0.000 0.247 106 K C -0.745 175.720 176.600 -0.226 0.000 0.973 106 K CA -1.229 54.913 56.287 -0.243 0.000 0.828 106 K CB 2.175 34.397 32.500 -0.463 0.000 1.272 106 K HN 0.082 nan 8.250 nan 0.000 0.439 107 L N 2.211 123.254 121.223 -0.299 0.000 2.275 107 L HA 0.407 4.747 4.340 -0.001 0.000 0.288 107 L C -1.631 175.040 176.870 -0.331 0.000 1.046 107 L CA 0.043 54.786 54.840 -0.162 0.000 0.805 107 L CB 0.156 42.172 42.059 -0.071 0.000 1.193 107 L HN 0.452 nan 8.230 nan 0.000 0.426 108 Y N 2.909 123.273 120.300 0.107 0.000 2.499 108 Y HA 0.689 5.239 4.550 -0.001 0.000 0.347 108 Y C 0.267 176.258 175.900 0.150 0.000 0.987 108 Y CA -0.379 57.802 58.100 0.135 0.000 1.044 108 Y CB 2.376 40.930 38.460 0.157 0.000 1.245 108 Y HN 0.636 nan 8.280 nan 0.000 0.461 109 S N 0.800 116.715 115.700 0.359 0.000 2.740 109 S HA 0.854 5.324 4.470 -0.001 0.000 0.300 109 S C -1.926 172.860 174.600 0.309 0.000 1.147 109 S CA -0.616 57.745 58.200 0.269 0.000 0.871 109 S CB 1.651 64.953 63.200 0.171 0.000 1.173 109 S HN 0.555 nan 8.310 nan 0.000 0.510 110 V N 1.803 121.855 119.914 0.231 0.000 2.808 110 V HA 0.538 4.657 4.120 -0.001 0.000 0.308 110 V C -1.803 174.390 176.094 0.166 0.000 1.099 110 V CA -0.688 61.742 62.300 0.217 0.000 0.920 110 V CB 2.032 33.941 31.823 0.143 0.000 1.014 110 V HN 1.003 nan 8.190 nan 0.000 0.425 111 D N 3.809 124.327 120.400 0.196 0.000 2.280 111 D HA 0.285 4.925 4.640 -0.001 0.000 0.243 111 D C 0.642 176.955 176.300 0.021 0.000 1.129 111 D CA -0.097 53.969 54.000 0.110 0.000 0.848 111 D CB 1.780 42.698 40.800 0.196 0.000 1.107 111 D HN 0.735 nan 8.370 nan 0.000 0.471 112 D N 3.134 123.515 120.400 -0.032 0.000 2.349 112 D HA -0.059 4.580 4.640 -0.001 0.000 0.224 112 D C 0.916 177.144 176.300 -0.120 0.000 1.029 112 D CA 0.312 54.256 54.000 -0.093 0.000 0.879 112 D CB 0.282 41.018 40.800 -0.106 0.000 0.906 112 D HN 0.174 nan 8.370 nan 0.000 0.528 113 R N 0.019 120.459 120.500 -0.100 0.000 2.084 113 R HA 0.078 4.418 4.340 -0.001 0.000 0.209 113 R C 2.328 178.556 176.300 -0.121 0.000 1.173 113 R CA 1.735 57.759 56.100 -0.127 0.000 1.053 113 R CB -1.538 28.671 30.300 -0.150 0.000 0.948 113 R HN 0.422 nan 8.270 nan 0.000 0.460 114 T N -1.969 112.524 114.554 -0.102 0.000 3.055 114 T HA 0.091 4.440 4.350 -0.001 0.000 0.265 114 T C 1.421 176.080 174.700 -0.069 0.000 1.111 114 T CA 0.958 63.002 62.100 -0.094 0.000 1.118 114 T CB -0.072 68.745 68.868 -0.085 0.000 0.909 114 T HN 0.462 nan 8.240 nan 0.000 0.501 115 G N 0.749 109.525 108.800 -0.040 0.000 2.153 115 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 115 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 115 G C 0.071 174.955 174.900 -0.026 0.000 0.994 115 G CA 0.110 45.209 45.100 -0.002 0.000 0.698 115 G HN 0.718 nan 8.290 nan 0.000 0.521 116 V N 0.848 120.730 119.914 -0.054 0.000 2.461 116 V HA 0.423 4.543 4.120 -0.001 0.000 0.275 116 V C 0.930 176.984 176.094 -0.067 0.000 1.047 116 V CA -0.558 61.646 62.300 -0.160 0.000 0.955 116 V CB 1.734 33.328 31.823 -0.382 0.000 0.988 116 V HN 0.215 nan 8.190 nan 0.000 0.471 117 V N 6.577 126.478 119.914 -0.021 0.000 2.432 117 V HA 0.307 4.426 4.120 -0.001 0.000 0.271 117 V C -0.538 175.713 176.094 0.262 0.000 1.046 117 V CA -0.394 62.015 62.300 0.182 0.000 0.945 117 V CB 0.509 32.455 31.823 0.205 0.000 0.992 117 V HN 0.687 nan 8.190 nan 0.000 0.471 118 Y N 2.843 123.340 120.300 0.328 0.000 2.360 118 Y HA 0.395 4.945 4.550 -0.001 0.000 0.337 118 Y C 0.494 176.604 175.900 0.349 0.000 1.039 118 Y CA -0.319 57.964 58.100 0.304 0.000 1.109 118 Y CB 1.461 40.025 38.460 0.173 0.000 1.201 118 Y HN 0.549 nan 8.280 nan 0.000 0.458 119 Q N 3.528 123.564 119.800 0.393 0.000 2.314 119 Q HA 0.395 4.734 4.340 -0.001 0.000 0.258 119 Q C -1.131 174.873 176.000 0.007 0.000 0.954 119 Q CA -0.241 55.525 55.803 -0.061 0.000 0.890 119 Q CB 0.635 29.239 28.738 -0.223 0.000 1.210 119 Q HN 0.651 nan 8.270 nan 0.000 0.410 120 I N 4.840 125.358 120.570 -0.087 0.000 2.330 120 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 120 I C -0.463 175.619 176.117 -0.059 0.000 1.001 120 I CA -0.352 60.933 61.300 -0.025 0.000 1.193 120 I CB 1.039 39.038 38.000 -0.003 0.000 1.345 120 I HN 0.612 nan 8.210 nan 0.000 0.461 121 E N 5.669 125.853 120.200 -0.026 0.000 2.255 121 E HA 0.549 4.899 4.350 -0.001 0.000 0.256 121 E C 0.322 176.921 176.600 -0.003 0.000 0.887 121 E CA -0.729 55.653 56.400 -0.030 0.000 0.782 121 E CB 1.892 31.572 29.700 -0.034 0.000 1.214 121 E HN 0.764 nan 8.360 nan 0.000 0.417 122 G N 3.927 112.727 108.800 -0.001 0.000 2.602 122 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.310 122 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.310 122 G C 0.767 175.681 174.900 0.024 0.000 1.183 122 G CA 0.711 45.818 45.100 0.013 0.000 0.979 122 G HN 1.038 nan 8.290 nan 0.000 0.545 123 S N 0.302 116.020 115.700 0.029 0.000 2.568 123 S HA 0.491 4.961 4.470 -0.001 0.000 0.232 123 S C 0.526 175.146 174.600 0.034 0.000 0.975 123 S CA 0.633 58.856 58.200 0.038 0.000 0.949 123 S CB 0.406 63.632 63.200 0.043 0.000 0.829 123 S HN 0.703 nan 8.310 nan 0.000 0.479 124 K N 1.614 122.033 120.400 0.032 0.000 2.118 124 K HA 0.706 5.026 4.320 -0.001 0.000 0.267 124 K C -0.713 175.914 176.600 0.044 0.000 0.991 124 K CA -0.303 56.009 56.287 0.041 0.000 0.916 124 K CB 1.518 34.047 32.500 0.048 0.000 1.041 124 K HN 0.253 nan 8.250 nan 0.000 0.455 125 A N 2.302 125.158 122.820 0.060 0.000 2.323 125 A HA 0.432 4.752 4.320 -0.001 0.000 0.305 125 A C -0.965 176.811 177.584 0.320 0.000 1.275 125 A CA -0.692 51.407 52.037 0.104 0.000 0.804 125 A CB 0.627 19.526 19.000 -0.168 0.000 1.152 125 A HN 0.410 nan 8.150 nan 0.000 0.487 126 V N 4.711 124.835 119.914 0.350 0.000 2.334 126 V HA 0.309 4.429 4.120 -0.001 0.000 0.281 126 V C -2.412 173.860 176.094 0.297 0.000 1.016 126 V CA -1.856 60.621 62.300 0.294 0.000 0.832 126 V CB 1.356 33.288 31.823 0.182 0.000 0.999 126 V HN 0.725 nan 8.190 nan 0.000 0.439 127 P HA -0.038 nan 4.420 nan 0.000 0.262 127 P C -0.515 176.875 177.300 0.150 0.000 1.182 127 P CA 0.500 63.539 63.100 -0.102 0.000 0.761 127 P CB 0.613 32.206 31.700 -0.178 0.000 0.795 128 W N 5.596 126.869 121.300 -0.046 0.000 3.875 128 W HA 0.229 4.889 4.660 -0.001 0.000 0.221 128 W C -0.573 175.930 176.519 -0.027 0.000 0.947 128 W CA 0.684 58.056 57.345 0.046 0.000 2.039 128 W CB 0.046 29.633 29.460 0.213 0.000 0.954 128 W HN 0.204 nan 8.180 nan 0.000 0.792 129 V N 0.798 120.546 119.914 -0.278 0.000 3.102 129 V HA 0.642 4.761 4.120 -0.001 0.000 0.312 129 V C -1.064 174.874 176.094 -0.260 0.000 1.135 129 V CA -1.261 60.765 62.300 -0.458 0.000 1.022 129 V CB 2.170 33.562 31.823 -0.718 0.000 1.056 129 V HN 0.056 nan 8.190 nan 0.000 0.436 130 I N 2.256 122.682 120.570 -0.240 0.000 2.498 130 I HA 0.602 4.772 4.170 -0.001 0.000 0.290 130 I C -1.431 174.594 176.117 -0.153 0.000 1.032 130 I CA -0.944 60.253 61.300 -0.172 0.000 1.073 130 I CB 1.608 39.518 38.000 -0.150 0.000 1.251 130 I HN 0.717 nan 8.210 nan 0.000 0.426 131 L N 6.989 128.148 121.223 -0.108 0.000 2.294 131 L HA 0.472 4.812 4.340 -0.001 0.000 0.283 131 L C 0.070 176.922 176.870 -0.030 0.000 1.015 131 L CA -0.379 54.408 54.840 -0.088 0.000 0.831 131 L CB 1.501 43.499 42.059 -0.100 0.000 1.217 131 L HN 0.526 nan 8.230 nan 0.000 0.420 132 S N 1.047 116.717 115.700 -0.049 0.000 2.603 132 S HA 0.140 4.609 4.470 -0.001 0.000 0.268 132 S C -0.147 174.394 174.600 -0.097 0.000 1.317 132 S CA -0.562 57.585 58.200 -0.088 0.000 1.012 132 S CB 1.277 64.385 63.200 -0.154 0.000 0.926 132 S HN 0.535 nan 8.310 nan 0.000 0.539 133 D N 0.239 120.591 120.400 -0.080 0.000 2.361 133 D HA 0.447 5.087 4.640 -0.001 0.000 0.239 133 D C 1.180 177.352 176.300 -0.214 0.000 1.200 133 D CA 1.451 55.450 54.000 -0.002 0.000 0.915 133 D CB 0.365 41.134 40.800 -0.050 0.000 1.170 133 D HN 0.640 nan 8.370 nan 0.000 0.444 134 G N 2.399 111.105 108.800 -0.156 0.000 2.611 134 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.301 134 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.301 134 G C 0.571 174.772 174.900 -1.165 0.000 1.233 134 G CA 0.800 45.558 45.100 -0.570 0.000 0.993 134 G HN 0.725 nan 8.290 nan 0.000 0.553 135 D N 1.700 121.164 120.400 -1.561 0.000 2.324 135 D HA 0.375 5.014 4.640 -0.001 0.000 0.235 135 D C 1.722 177.350 176.300 -1.119 0.000 1.095 135 D CA 1.164 54.136 54.000 -1.713 0.000 0.871 135 D CB -0.475 39.445 40.800 -1.468 0.000 0.906 135 D HN 2.226 nan 8.370 nan 0.000 0.522 136 G N 0.137 108.304 108.800 -1.055 0.000 2.176 136 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.253 136 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.253 136 G C 0.939 175.476 174.900 -0.606 0.000 0.979 136 G CA 0.698 45.110 45.100 -1.147 0.000 0.641 136 G HN 0.666 nan 8.290 nan 0.000 0.530 137 T N -1.964 112.298 114.554 -0.487 0.000 3.134 137 T HA 0.580 4.930 4.350 -0.001 0.000 0.260 137 T C 0.538 175.087 174.700 -0.252 0.000 1.027 137 T CA 0.419 62.330 62.100 -0.315 0.000 0.913 137 T CB 0.869 69.578 68.868 -0.266 0.000 1.046 137 T HN 0.607 nan 8.240 nan 0.000 0.553 138 V N 2.167 121.920 119.914 -0.269 0.000 2.439 138 V HA 0.287 4.406 4.120 -0.001 0.000 0.282 138 V C 1.263 177.255 176.094 -0.170 0.000 1.039 138 V CA -0.570 61.606 62.300 -0.206 0.000 0.913 138 V CB 1.518 33.212 31.823 -0.214 0.000 0.983 138 V HN 0.403 nan 8.190 nan 0.000 0.460 139 E N 2.796 122.913 120.200 -0.138 0.000 2.077 139 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 139 E C 0.825 177.356 176.600 -0.114 0.000 0.989 139 E CA 0.913 57.242 56.400 -0.117 0.000 0.800 139 E CB 0.110 29.752 29.700 -0.097 0.000 0.746 139 E HN 0.755 nan 8.360 nan 0.000 0.452 140 K N 0.926 121.254 120.400 -0.121 0.000 2.258 140 K HA 0.240 4.559 4.320 -0.001 0.000 0.264 140 K C 0.382 176.917 176.600 -0.108 0.000 1.007 140 K CA -0.142 56.073 56.287 -0.120 0.000 0.941 140 K CB 0.805 33.220 32.500 -0.141 0.000 0.966 140 K HN -0.088 nan 8.250 nan 0.000 0.480 141 G N 1.697 110.437 108.800 -0.099 0.000 2.491 141 G HA2 0.094 4.053 3.960 -0.001 0.000 0.242 141 G HA3 0.094 4.053 3.960 -0.001 0.000 0.242 141 G C -0.987 173.893 174.900 -0.033 0.000 1.266 141 G CA -0.703 44.360 45.100 -0.062 0.000 0.844 141 G HN 0.567 nan 8.290 nan 0.000 0.571 142 F N 1.395 121.253 119.950 -0.154 0.000 2.538 142 F HA 0.197 4.724 4.527 -0.001 0.000 0.371 142 F C 1.234 176.947 175.800 -0.146 0.000 1.087 142 F CA -0.404 57.504 58.000 -0.154 0.000 1.250 142 F CB 0.899 39.817 39.000 -0.136 0.000 1.110 142 F HN 0.344 nan 8.300 nan 0.000 0.570 143 K N 6.383 126.359 120.400 -0.706 0.000 2.155 143 K HA 0.395 4.715 4.320 -0.001 0.000 0.240 143 K C -0.426 175.682 176.600 -0.820 0.000 1.193 143 K CA -0.294 55.632 56.287 -0.602 0.000 1.104 143 K CB -0.442 31.780 32.500 -0.463 0.000 1.558 143 K HN 0.748 nan 8.250 nan 0.000 0.313 144 A N 2.930 125.393 122.820 -0.595 0.000 2.488 144 A HA 0.056 4.376 4.320 -0.001 0.000 0.249 144 A C 0.477 177.941 177.584 -0.200 0.000 1.083 144 A CA 0.028 51.829 52.037 -0.395 0.000 0.768 144 A CB 0.280 19.252 19.000 -0.047 0.000 1.017 144 A HN 0.755 nan 8.150 nan 0.000 0.496 145 E N 1.547 121.664 120.200 -0.140 0.000 2.453 145 E HA 0.087 4.437 4.350 -0.001 0.000 0.211 145 E C -0.100 176.667 176.600 0.279 0.000 0.897 145 E CA 0.449 56.897 56.400 0.079 0.000 1.063 145 E CB 0.525 30.322 29.700 0.161 0.000 1.080 145 E HN 0.900 nan 8.360 nan 0.000 0.512 146 W N 0.389 121.781 121.300 0.155 0.000 3.167 146 W HA 0.647 5.306 4.660 -0.000 0.000 0.324 146 W C -1.734 174.886 176.519 0.167 0.000 1.230 146 W CA -0.905 56.547 57.345 0.180 0.000 1.184 146 W CB 0.529 30.136 29.460 0.244 0.000 1.414 146 W HN -0.303 nan 8.180 nan 0.000 0.551 147 L N 2.646 124.191 121.223 0.537 0.000 2.381 147 L HA 0.905 5.245 4.340 -0.001 0.000 0.268 147 L C -0.069 177.101 176.870 0.500 0.000 0.997 147 L CA -0.726 54.352 54.840 0.396 0.000 0.818 147 L CB 1.755 43.955 42.059 0.235 0.000 1.310 147 L HN 0.681 nan 8.230 nan 0.000 0.416 148 A N 2.384 125.519 122.820 0.524 0.000 2.593 148 A HA 0.912 5.232 4.320 -0.001 0.000 0.290 148 A C -1.592 176.196 177.584 0.340 0.000 1.126 148 A CA -0.552 51.746 52.037 0.435 0.000 0.695 148 A CB 2.192 21.572 19.000 0.635 0.000 1.290 148 A HN 0.322 nan 8.150 nan 0.000 0.414 149 V N 1.023 121.074 119.914 0.228 0.000 2.588 149 V HA 0.678 4.797 4.120 -0.001 0.000 0.304 149 V C -0.362 175.799 176.094 0.112 0.000 1.042 149 V CA -0.532 61.891 62.300 0.206 0.000 0.877 149 V CB 1.739 33.709 31.823 0.245 0.000 0.996 149 V HN 0.890 nan 8.190 nan 0.000 0.425 150 K N 3.104 123.540 120.400 0.060 0.000 2.581 150 K HA 0.360 4.679 4.320 -0.001 0.000 0.249 150 K C -1.083 175.448 176.600 -0.115 0.000 0.966 150 K CA -0.508 55.591 56.287 -0.313 0.000 0.811 150 K CB 1.352 33.226 32.500 -1.043 0.000 1.223 150 K HN 0.695 nan 8.250 nan 0.000 0.438 151 D N 4.711 125.016 120.400 -0.157 0.000 2.735 151 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 151 D C -0.640 175.590 176.300 -0.116 0.000 1.175 151 D CA 1.803 55.728 54.000 -0.126 0.000 0.683 151 D CB -0.705 40.014 40.800 -0.135 0.000 1.008 151 D HN 0.939 nan 8.370 nan 0.000 0.416 152 E N -2.607 117.470 120.200 -0.204 0.000 3.070 152 E HA -0.301 4.048 4.350 -0.001 0.000 0.285 152 E C 0.160 176.906 176.600 0.244 0.000 0.972 152 E CA 0.920 57.077 56.400 -0.405 0.000 0.915 152 E CB -0.721 28.479 29.700 -0.833 0.000 1.466 152 E HN 0.516 nan 8.360 nan 0.000 0.432 153 R N 0.321 120.990 120.500 0.282 0.000 2.670 153 R HA 0.552 4.892 4.340 -0.001 0.000 0.289 153 R C -0.769 175.476 176.300 -0.091 0.000 0.965 153 R CA -1.020 55.183 56.100 0.171 0.000 0.899 153 R CB 1.508 31.832 30.300 0.040 0.000 1.173 153 R HN -0.019 nan 8.270 nan 0.000 0.456 154 L N 3.177 124.017 121.223 -0.638 0.000 2.260 154 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 154 L C -1.366 175.332 176.870 -0.287 0.000 1.057 154 L CA -0.016 54.422 54.840 -0.670 0.000 0.811 154 L CB 0.198 41.605 42.059 -1.087 0.000 1.184 154 L HN 0.484 nan 8.230 nan 0.000 0.429 155 Y N 4.201 124.451 120.300 -0.083 0.000 2.327 155 Y HA 0.523 5.072 4.550 -0.001 0.000 0.336 155 Y C -0.072 175.705 175.900 -0.205 0.000 1.035 155 Y CA -0.558 57.513 58.100 -0.047 0.000 1.165 155 Y CB 1.547 40.213 38.460 0.343 0.000 1.181 155 Y HN 0.292 nan 8.280 nan 0.000 0.494 156 V N 3.968 123.662 119.914 -0.366 0.000 2.376 156 V HA 0.616 4.735 4.120 -0.001 0.000 0.287 156 V C 0.265 175.933 176.094 -0.711 0.000 1.015 156 V CA -0.684 61.354 62.300 -0.436 0.000 0.834 156 V CB 1.083 32.764 31.823 -0.237 0.000 1.001 156 V HN 0.934 nan 8.190 nan 0.000 0.428 157 G N 2.495 110.435 108.800 -1.434 0.000 2.537 157 G HA2 0.797 4.757 3.960 -0.001 0.000 0.323 157 G HA3 0.797 4.757 3.960 -0.001 0.000 0.323 157 G C -0.027 174.485 174.900 -0.647 0.000 1.207 157 G CA -0.092 44.123 45.100 -1.475 0.000 0.976 157 G HN 0.936 nan 8.290 nan 0.000 0.487 158 G N -1.570 107.165 108.800 -0.109 0.000 3.119 158 G HA2 0.422 4.382 3.960 -0.001 0.000 0.206 158 G HA3 0.422 4.382 3.960 -0.001 0.000 0.206 158 G C 0.964 175.927 174.900 0.107 0.000 1.313 158 G CA -0.767 44.228 45.100 -0.175 0.000 1.010 158 G HN 0.505 nan 8.290 nan 0.000 0.578 159 L N 0.536 121.778 121.223 0.033 0.000 2.187 159 L HA 0.078 4.418 4.340 -0.001 0.000 0.213 159 L C 2.250 179.143 176.870 0.039 0.000 1.100 159 L CA 1.319 56.219 54.840 0.101 0.000 0.765 159 L CB -0.481 41.612 42.059 0.056 0.000 0.904 159 L HN 0.952 nan 8.230 nan 0.000 0.437 160 G N 0.649 109.315 108.800 -0.223 0.000 2.147 160 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.244 160 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.244 160 G C 0.147 174.720 174.900 -0.545 0.000 1.005 160 G CA 0.684 45.143 45.100 -1.070 0.000 0.713 160 G HN 0.552 nan 8.290 nan 0.000 0.515 161 K N -0.730 119.554 120.400 -0.192 0.000 2.480 161 K HA 0.702 5.021 4.320 -0.001 0.000 0.258 161 K C -0.282 176.305 176.600 -0.022 0.000 0.990 161 K CA -1.148 55.095 56.287 -0.073 0.000 0.857 161 K CB 1.773 34.241 32.500 -0.054 0.000 1.384 161 K HN 0.078 nan 8.250 nan 0.000 0.446 162 E N 1.158 121.358 120.200 0.001 0.000 2.442 162 E HA -0.115 4.234 4.350 -0.001 0.000 0.262 162 E C -0.871 175.738 176.600 0.015 0.000 1.004 162 E CA -0.100 56.325 56.400 0.042 0.000 0.928 162 E CB 0.503 30.219 29.700 0.026 0.000 0.937 162 E HN 0.383 nan 8.360 nan 0.000 0.446 163 W N 4.900 126.146 121.300 -0.090 0.000 2.368 163 W HA 0.030 4.690 4.660 -0.000 0.000 0.316 163 W C -0.479 175.968 176.519 -0.120 0.000 1.375 163 W CA -0.112 57.155 57.345 -0.129 0.000 1.261 163 W CB 0.563 29.972 29.460 -0.084 0.000 1.298 163 W HN 0.530 nan 8.180 nan 0.000 0.539 164 T N 1.832 115.934 114.554 -0.753 0.000 2.942 164 T HA 0.426 4.776 4.350 -0.001 0.000 0.289 164 T C 0.662 174.937 174.700 -0.708 0.000 1.044 164 T CA -0.614 61.163 62.100 -0.538 0.000 1.023 164 T CB 1.535 70.189 68.868 -0.357 0.000 1.123 164 T HN 0.451 nan 8.240 nan 0.000 0.512 165 T N -0.777 113.584 114.554 -0.322 0.000 2.663 165 T HA 0.122 4.472 4.350 -0.001 0.000 0.325 165 T C 1.824 176.430 174.700 -0.157 0.000 1.059 165 T CA 0.289 62.266 62.100 -0.206 0.000 1.039 165 T CB -0.413 68.410 68.868 -0.076 0.000 0.996 165 T HN 0.977 nan 8.240 nan 0.000 0.539 166 T N -2.429 112.081 114.554 -0.074 0.000 2.996 166 T HA -0.077 4.272 4.350 -0.001 0.000 0.271 166 T C 1.479 176.167 174.700 -0.021 0.000 1.126 166 T CA 1.188 63.290 62.100 0.002 0.000 1.103 166 T CB -1.037 67.822 68.868 -0.014 0.000 0.870 166 T HN 0.934 nan 8.240 nan 0.000 0.528 167 T N -2.844 111.694 114.554 -0.026 0.000 3.182 167 T HA 0.572 4.922 4.350 -0.001 0.000 0.277 167 T C 1.483 176.174 174.700 -0.014 0.000 1.013 167 T CA 0.092 62.167 62.100 -0.042 0.000 0.900 167 T CB 0.046 68.892 68.868 -0.038 0.000 1.098 167 T HN 0.802 nan 8.240 nan 0.000 0.543 168 G N 1.430 110.246 108.800 0.026 0.000 2.137 168 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.237 168 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.237 168 G C -0.336 174.547 174.900 -0.028 0.000 1.002 168 G CA -0.056 45.056 45.100 0.020 0.000 0.702 168 G HN 0.667 nan 8.290 nan 0.000 0.515 169 D N 0.571 120.945 120.400 -0.042 0.000 2.308 169 D HA 0.418 5.057 4.640 -0.001 0.000 0.251 169 D C 0.938 177.209 176.300 -0.048 0.000 1.127 169 D CA -0.188 53.793 54.000 -0.032 0.000 0.876 169 D CB 1.449 42.237 40.800 -0.019 0.000 1.176 169 D HN 0.097 nan 8.370 nan 0.000 0.446 170 V N 4.490 124.390 119.914 -0.023 0.000 2.572 170 V HA 0.026 4.146 4.120 -0.001 0.000 0.291 170 V C 1.393 177.503 176.094 0.026 0.000 1.039 170 V CA -0.236 62.058 62.300 -0.009 0.000 1.055 170 V CB 1.377 33.208 31.823 0.013 0.000 0.969 170 V HN 0.493 nan 8.190 nan 0.000 0.482 171 V N 3.600 123.554 119.914 0.067 0.000 2.854 171 V HA 0.241 4.360 4.120 -0.001 0.000 0.236 171 V C 0.357 176.532 176.094 0.135 0.000 1.157 171 V CA 1.062 63.439 62.300 0.128 0.000 1.187 171 V CB 0.281 32.259 31.823 0.257 0.000 0.949 171 V HN 1.086 nan 8.190 nan 0.000 0.488 172 N N -1.082 117.722 118.700 0.174 0.000 3.179 172 N HA 0.214 4.953 4.740 -0.001 0.000 0.250 172 N C -0.666 174.951 175.510 0.177 0.000 1.507 172 N CA -0.660 52.478 53.050 0.147 0.000 0.883 172 N CB 0.994 39.546 38.487 0.109 0.000 1.435 172 N HN 0.009 nan 8.380 nan 0.000 0.532 173 E N -1.025 119.292 120.200 0.195 0.000 2.499 173 E HA 0.213 4.563 4.350 -0.001 0.000 0.199 173 E C 0.079 176.892 176.600 0.354 0.000 1.016 173 E CA -0.298 56.248 56.400 0.243 0.000 0.933 173 E CB -0.091 29.755 29.700 0.243 0.000 1.050 173 E HN 0.379 nan 8.360 nan 0.000 0.462 174 N N 1.390 120.251 118.700 0.268 0.000 2.137 174 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 174 N C -1.185 174.544 175.510 0.364 0.000 1.017 174 N CA 1.087 54.297 53.050 0.267 0.000 0.859 174 N CB -1.295 37.217 38.487 0.042 0.000 1.002 174 N HN 0.256 nan 8.380 nan 0.000 0.428 175 P HA 0.008 nan 4.420 nan 0.000 0.239 175 P C 0.297 177.729 177.300 0.219 0.000 1.184 175 P CA 0.907 64.115 63.100 0.180 0.000 0.760 175 P CB 0.000 31.757 31.700 0.094 0.000 0.884 176 E N -2.468 117.905 120.200 0.289 0.000 2.481 176 E HA 0.025 4.374 4.350 -0.001 0.000 0.198 176 E C -0.206 176.587 176.600 0.323 0.000 1.027 176 E CA -0.254 56.326 56.400 0.300 0.000 0.900 176 E CB 0.089 29.920 29.700 0.219 0.000 0.993 176 E HN 0.271 nan 8.360 nan 0.000 0.482 177 W N 0.734 122.163 121.300 0.215 0.000 2.303 177 W HA 0.338 4.998 4.660 -0.000 0.000 0.334 177 W C -0.077 176.344 176.519 -0.162 0.000 1.197 177 W CA -0.357 57.012 57.345 0.040 0.000 1.262 177 W CB 0.860 30.295 29.460 -0.042 0.000 1.153 177 W HN -0.327 nan 8.180 nan 0.000 0.596 178 V N 2.786 122.565 119.914 -0.225 0.000 2.656 178 V HA 0.365 4.485 4.120 -0.001 0.000 0.307 178 V C -0.516 175.259 176.094 -0.531 0.000 1.051 178 V CA -1.478 60.467 62.300 -0.592 0.000 0.893 178 V CB 1.850 32.932 31.823 -1.235 0.000 0.999 178 V HN 0.295 nan 8.190 nan 0.000 0.426 179 K N 2.525 122.532 120.400 -0.655 0.000 2.130 179 K HA 0.710 5.029 4.320 -0.001 0.000 0.268 179 K C -0.993 175.247 176.600 -0.599 0.000 0.983 179 K CA -0.345 55.566 56.287 -0.628 0.000 0.893 179 K CB 1.834 33.929 32.500 -0.674 0.000 1.066 179 K HN 0.429 nan 8.250 nan 0.000 0.450 180 V N 3.407 122.967 119.914 -0.590 0.000 2.407 180 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 180 V C -0.876 174.934 176.094 -0.472 0.000 1.018 180 V CA -0.956 60.943 62.300 -0.668 0.000 0.842 180 V CB 1.542 32.956 31.823 -0.681 0.000 0.996 180 V HN 0.424 nan 8.190 nan 0.000 0.426 181 V N 4.061 123.727 119.914 -0.412 0.000 2.409 181 V HA 0.706 4.826 4.120 -0.001 0.000 0.291 181 V C 0.891 176.953 176.094 -0.054 0.000 1.020 181 V CA -0.326 61.810 62.300 -0.273 0.000 0.848 181 V CB 1.608 33.257 31.823 -0.290 0.000 0.990 181 V HN 0.898 nan 8.190 nan 0.000 0.430 182 G N 2.352 111.161 108.800 0.015 0.000 2.616 182 G HA2 0.244 4.203 3.960 -0.001 0.000 0.268 182 G HA3 0.244 4.203 3.960 -0.001 0.000 0.268 182 G C 0.355 175.545 174.900 0.483 0.000 1.213 182 G CA -0.063 45.156 45.100 0.199 0.000 0.926 182 G HN 0.958 nan 8.290 nan 0.000 0.523 183 Y N -1.756 118.834 120.300 0.484 0.000 2.509 183 Y HA 0.242 4.791 4.550 -0.001 0.000 0.293 183 Y C 1.920 178.108 175.900 0.479 0.000 1.133 183 Y CA 0.833 59.213 58.100 0.466 0.000 1.283 183 Y CB 0.129 38.718 38.460 0.216 0.000 1.001 183 Y HN 0.330 nan 8.280 nan 0.000 0.555 184 K N 0.310 120.695 120.400 -0.025 0.000 2.372 184 K HA 0.370 4.690 4.320 -0.001 0.000 0.200 184 K C 1.012 177.685 176.600 0.122 0.000 1.022 184 K CA 0.443 56.793 56.287 0.106 0.000 1.125 184 K CB 0.501 32.915 32.500 -0.144 0.000 0.855 184 K HN 0.547 nan 8.250 nan 0.000 0.524 185 G N 0.762 109.583 108.800 0.035 0.000 2.184 185 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.206 185 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.206 185 G C 0.047 174.722 174.900 -0.375 0.000 0.995 185 G CA -0.404 44.406 45.100 -0.483 0.000 0.651 185 G HN 0.203 nan 8.290 nan 0.000 0.511 186 S N -0.293 115.277 115.700 -0.217 0.000 2.560 186 S HA 0.457 4.927 4.470 -0.001 0.000 0.284 186 S C 0.467 174.914 174.600 -0.255 0.000 1.327 186 S CA 0.280 58.359 58.200 -0.202 0.000 1.055 186 S CB 1.545 64.660 63.200 -0.141 0.000 0.868 186 S HN 0.796 nan 8.310 nan 0.000 0.506 187 V N 4.414 124.167 119.914 -0.268 0.000 2.540 187 V HA 0.452 4.571 4.120 -0.001 0.000 0.302 187 V C -0.381 175.499 176.094 -0.355 0.000 1.035 187 V CA -0.836 61.246 62.300 -0.363 0.000 0.873 187 V CB 2.050 33.622 31.823 -0.419 0.000 0.992 187 V HN 0.768 nan 8.190 nan 0.000 0.428 188 D N 1.681 121.832 120.400 -0.415 0.000 2.340 188 D HA 0.510 5.149 4.640 -0.001 0.000 0.240 188 D C -0.909 175.085 176.300 -0.510 0.000 1.001 188 D CA -0.438 53.365 54.000 -0.328 0.000 0.888 188 D CB 1.921 42.615 40.800 -0.177 0.000 1.310 188 D HN 0.549 nan 8.370 nan 0.000 0.474 189 H N 0.999 120.023 119.070 -0.076 0.000 2.589 189 H HA 0.325 4.881 4.556 -0.001 0.000 0.335 189 H C -0.432 175.041 175.328 0.242 0.000 1.019 189 H CA -0.291 55.758 56.048 0.002 0.000 1.213 189 H CB 1.821 31.539 29.762 -0.072 0.000 1.472 189 H HN 0.283 nan 8.280 nan 0.000 0.508 190 E N 2.034 122.395 120.200 0.267 0.000 2.199 190 E HA 0.105 4.454 4.350 -0.001 0.000 0.269 190 E C -0.244 176.270 176.600 -0.143 0.000 0.899 190 E CA -0.981 55.510 56.400 0.152 0.000 0.772 190 E CB 2.209 32.020 29.700 0.184 0.000 1.155 190 E HN 0.375 nan 8.360 nan 0.000 0.408 191 N N 2.609 120.952 118.700 -0.594 0.000 2.406 191 N HA 0.034 4.774 4.740 -0.001 0.000 0.251 191 N C -0.768 174.531 175.510 -0.352 0.000 1.069 191 N CA -0.148 52.188 53.050 -1.190 0.000 0.947 191 N CB 0.328 38.056 38.487 -1.265 0.000 1.111 191 N HN 0.550 nan 8.380 nan 0.000 0.497 192 W N 3.621 124.590 121.300 -0.551 0.000 3.102 192 W HA 0.250 4.910 4.660 -0.000 0.000 0.401 192 W C 1.554 177.888 176.519 -0.308 0.000 1.070 192 W CA -0.431 56.635 57.345 -0.466 0.000 1.921 192 W CB -0.419 28.718 29.460 -0.540 0.000 1.118 192 W HN 0.366 nan 8.180 nan 0.000 0.647 193 V N -0.048 119.828 119.914 -0.064 0.000 2.252 193 V HA -0.374 3.745 4.120 -0.001 0.000 0.249 193 V C 2.454 178.514 176.094 -0.058 0.000 1.056 193 V CA 2.549 64.855 62.300 0.009 0.000 1.022 193 V CB -1.141 30.656 31.823 -0.044 0.000 0.641 193 V HN 0.253 nan 8.190 nan 0.000 0.445 194 S N -0.049 115.550 115.700 -0.168 0.000 2.370 194 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 194 S C 1.889 176.313 174.600 -0.294 0.000 1.033 194 S CA 1.901 59.987 58.200 -0.190 0.000 1.011 194 S CB -0.463 62.618 63.200 -0.198 0.000 0.852 194 S HN 0.686 nan 8.310 nan 0.000 0.457 195 N N 0.280 118.634 118.700 -0.576 0.000 2.084 195 N HA -0.061 4.679 4.740 -0.001 0.000 0.190 195 N C 1.478 176.608 175.510 -0.634 0.000 1.030 195 N CA 1.535 53.979 53.050 -1.010 0.000 0.849 195 N CB -0.817 36.359 38.487 -2.184 0.000 1.012 195 N HN 0.483 nan 8.380 nan 0.000 0.423 196 Y N 1.580 121.686 120.300 -0.323 0.000 2.181 196 Y HA -0.037 4.513 4.550 -0.001 0.000 0.288 196 Y C 2.093 177.955 175.900 -0.062 0.000 1.146 196 Y CA 0.765 58.778 58.100 -0.146 0.000 1.164 196 Y CB -0.577 37.880 38.460 -0.006 0.000 0.982 196 Y HN 0.086 nan 8.280 nan 0.000 0.515 197 N N -0.148 118.605 118.700 0.088 0.000 2.120 197 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 197 N C 2.005 177.529 175.510 0.024 0.000 1.024 197 N CA 1.369 54.451 53.050 0.054 0.000 0.852 197 N CB -0.641 37.858 38.487 0.020 0.000 1.003 197 N HN 0.367 nan 8.380 nan 0.000 0.424 198 A N 0.851 123.657 122.820 -0.023 0.000 1.930 198 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 198 A C 2.351 179.952 177.584 0.027 0.000 1.175 198 A CA 0.820 52.855 52.037 -0.005 0.000 0.627 198 A CB -0.625 18.366 19.000 -0.015 0.000 0.815 198 A HN 0.214 nan 8.150 nan 0.000 0.443 199 L N -1.107 120.131 121.223 0.026 0.000 2.056 199 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 199 L C 2.807 179.721 176.870 0.075 0.000 1.078 199 L CA 1.743 56.610 54.840 0.046 0.000 0.749 199 L CB -0.465 41.592 42.059 -0.003 0.000 0.901 199 L HN 0.463 nan 8.230 nan 0.000 0.433 200 R N 0.405 120.962 120.500 0.094 0.000 2.066 200 R HA -0.164 4.176 4.340 -0.001 0.000 0.232 200 R C 2.329 178.658 176.300 0.048 0.000 1.131 200 R CA 1.445 57.593 56.100 0.079 0.000 0.955 200 R CB -0.235 30.121 30.300 0.094 0.000 0.851 200 R HN 0.321 nan 8.270 nan 0.000 0.432 201 A N 0.873 123.718 122.820 0.042 0.000 1.902 201 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 201 A C 2.356 179.956 177.584 0.027 0.000 1.181 201 A CA 1.672 53.727 52.037 0.030 0.000 0.623 201 A CB -0.763 18.251 19.000 0.023 0.000 0.818 201 A HN 0.544 nan 8.150 nan 0.000 0.443 202 A N -0.395 122.442 122.820 0.028 0.000 2.019 202 A HA 0.218 4.538 4.320 -0.001 0.000 0.219 202 A C 2.214 179.813 177.584 0.025 0.000 1.164 202 A CA 1.712 53.764 52.037 0.025 0.000 0.644 202 A CB -0.698 18.317 19.000 0.024 0.000 0.805 202 A HN 1.094 nan 8.150 nan 0.000 0.449 203 A N -1.552 121.284 122.820 0.027 0.000 2.238 203 A HA 0.411 4.731 4.320 -0.001 0.000 0.208 203 A C 1.683 179.283 177.584 0.027 0.000 1.177 203 A CA 1.087 53.137 52.037 0.022 0.000 0.804 203 A CB -1.017 17.993 19.000 0.016 0.000 0.823 203 A HN 1.873 nan 8.150 nan 0.000 0.482 204 G N -0.781 108.035 108.800 0.026 0.000 2.160 204 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 204 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 204 G C -0.090 174.819 174.900 0.015 0.000 1.022 204 G CA 0.408 45.522 45.100 0.023 0.000 0.741 204 G HN 0.512 nan 8.290 nan 0.000 0.508 205 I N 0.271 120.848 120.570 0.013 0.000 2.406 205 I HA 0.400 4.570 4.170 -0.001 0.000 0.290 205 I C -0.042 176.087 176.117 0.019 0.000 0.999 205 I CA -0.871 60.433 61.300 0.006 0.000 1.124 205 I CB 1.679 39.671 38.000 -0.013 0.000 1.289 205 I HN -0.031 nan 8.210 nan 0.000 0.441 206 Q N 6.186 125.998 119.800 0.021 0.000 2.297 206 Q HA 0.518 4.857 4.340 -0.001 0.000 0.268 206 Q C -2.442 173.583 176.000 0.041 0.000 1.045 206 Q CA -1.979 53.841 55.803 0.029 0.000 0.861 206 Q CB 1.943 30.695 28.738 0.023 0.000 1.344 206 Q HN 0.249 nan 8.270 nan 0.000 0.452 207 P HA 0.012 nan 4.420 nan 0.000 0.267 207 P C -1.790 175.541 177.300 0.052 0.000 1.200 207 P CA -0.542 62.595 63.100 0.060 0.000 0.772 207 P CB 0.114 31.845 31.700 0.051 0.000 0.855 208 P HA 0.091 nan 4.420 nan 0.000 0.255 208 P C 0.663 178.057 177.300 0.157 0.000 1.301 208 P CA 0.152 63.308 63.100 0.093 0.000 0.817 208 P CB 0.089 31.837 31.700 0.079 0.000 1.259 209 G N 0.772 109.642 108.800 0.118 0.000 2.699 209 G HA2 0.316 4.276 3.960 -0.001 0.000 0.246 209 G HA3 0.316 4.276 3.960 -0.001 0.000 0.246 209 G C -0.748 174.262 174.900 0.185 0.000 1.219 209 G CA -0.124 45.039 45.100 0.105 0.000 0.866 209 G HN 0.344 nan 8.290 nan 0.000 0.572 210 Y N -2.465 117.857 120.300 0.036 0.000 2.638 210 Y HA 0.714 5.264 4.550 -0.000 0.000 0.335 210 Y C -1.188 174.719 175.900 0.011 0.000 1.155 210 Y CA -1.648 56.469 58.100 0.028 0.000 1.046 210 Y CB 1.198 39.679 38.460 0.036 0.000 1.303 210 Y HN 0.460 nan 8.280 nan 0.000 0.460 211 L N 2.724 124.015 121.223 0.113 0.000 2.342 211 L HA 0.635 4.974 4.340 -0.001 0.000 0.271 211 L C -0.883 176.040 176.870 0.087 0.000 1.008 211 L CA -1.030 53.793 54.840 -0.028 0.000 0.818 211 L CB 2.272 44.232 42.059 -0.164 0.000 1.296 211 L HN 0.636 nan 8.230 nan 0.000 0.427 212 I N 1.618 122.219 120.570 0.052 0.000 2.378 212 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 212 I C -0.554 175.531 176.117 -0.054 0.000 0.992 212 I CA -0.538 60.800 61.300 0.063 0.000 1.154 212 I CB 1.251 39.361 38.000 0.184 0.000 1.315 212 I HN 0.458 nan 8.210 nan 0.000 0.448 213 H N 5.888 125.091 119.070 0.221 0.000 2.476 213 H HA 0.272 4.827 4.556 -0.001 0.000 0.328 213 H C -0.274 175.287 175.328 0.387 0.000 1.073 213 H CA -0.213 56.023 56.048 0.315 0.000 1.229 213 H CB 2.285 32.275 29.762 0.381 0.000 1.432 213 H HN 0.639 nan 8.280 nan 0.000 0.477 214 E N 1.948 122.440 120.200 0.487 0.000 2.714 214 E HA 0.101 4.450 4.350 -0.001 0.000 0.219 214 E C -0.775 176.120 176.600 0.490 0.000 0.979 214 E CA -0.220 56.463 56.400 0.471 0.000 1.092 214 E CB 0.608 30.514 29.700 0.343 0.000 1.049 214 E HN 0.620 nan 8.360 nan 0.000 0.487 215 S N -0.700 115.265 115.700 0.443 0.000 2.535 215 S HA 0.818 5.287 4.470 -0.001 0.000 0.272 215 S C -0.932 173.739 174.600 0.118 0.000 1.149 215 S CA -0.570 57.841 58.200 0.351 0.000 0.888 215 S CB 1.980 65.491 63.200 0.518 0.000 1.110 215 S HN 0.132 nan 8.310 nan 0.000 0.463 216 A N 0.879 123.603 122.820 -0.160 0.000 2.589 216 A HA 0.815 5.135 4.320 -0.001 0.000 0.296 216 A C -1.032 176.332 177.584 -0.366 0.000 1.062 216 A CA -0.736 51.041 52.037 -0.433 0.000 0.686 216 A CB 1.068 19.353 19.000 -1.192 0.000 1.282 216 A HN 1.326 nan 8.150 nan 0.000 0.404 217 C N 1.403 120.551 119.300 -0.254 0.000 2.698 217 C HA 0.753 5.213 4.460 -0.001 0.000 0.309 217 C C -0.728 174.318 174.990 0.093 0.000 1.186 217 C CA -0.662 58.278 59.018 -0.131 0.000 1.474 217 C CB 1.421 28.941 27.740 -0.367 0.000 2.020 217 C HN 0.845 nan 8.230 nan 0.000 0.474 218 W N 2.426 123.547 121.300 -0.299 0.000 2.390 218 W HA 0.570 5.229 4.660 -0.001 0.000 0.312 218 W C -0.438 175.942 176.519 -0.231 0.000 1.123 218 W CA 0.023 56.999 57.345 -0.615 0.000 1.202 218 W CB 1.687 30.452 29.460 -1.158 0.000 1.251 218 W HN 0.632 nan 8.180 nan 0.000 0.511 219 S N 4.688 119.701 115.700 -1.145 0.000 2.448 219 S HA 0.097 4.567 4.470 -0.001 0.000 0.320 219 S C 0.632 174.422 174.600 -1.350 0.000 1.071 219 S CA -0.425 57.196 58.200 -0.965 0.000 1.113 219 S CB 0.821 63.636 63.200 -0.641 0.000 0.972 219 S HN 0.518 nan 8.310 nan 0.000 0.465 220 D N 3.661 123.616 120.400 -0.742 0.000 2.144 220 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 220 D C 1.652 177.763 176.300 -0.315 0.000 0.984 220 D CA 1.356 55.172 54.000 -0.307 0.000 0.834 220 D CB -0.065 40.707 40.800 -0.046 0.000 0.955 220 D HN 0.611 nan 8.370 nan 0.000 0.465 221 T N 0.593 114.928 114.554 -0.363 0.000 2.746 221 T HA -0.049 4.301 4.350 -0.001 0.000 0.267 221 T C 1.978 176.506 174.700 -0.286 0.000 1.039 221 T CA 0.709 62.634 62.100 -0.292 0.000 1.142 221 T CB 0.004 68.675 68.868 -0.328 0.000 0.866 221 T HN 0.144 nan 8.240 nan 0.000 0.444 222 L N 0.230 121.228 121.223 -0.375 0.000 2.616 222 L HA 0.210 4.550 4.340 -0.001 0.000 0.229 222 L C 0.370 177.041 176.870 -0.331 0.000 1.110 222 L CA -0.032 54.640 54.840 -0.280 0.000 0.884 222 L CB -0.052 41.901 42.059 -0.176 0.000 1.115 222 L HN 0.120 nan 8.230 nan 0.000 0.481 223 Q N 1.556 121.039 119.800 -0.528 0.000 2.451 223 Q HA -0.171 4.168 4.340 -0.001 0.000 0.305 223 Q C -0.638 174.970 176.000 -0.654 0.000 1.345 223 Q CA 0.945 56.408 55.803 -0.567 0.000 0.854 223 Q CB -1.114 27.549 28.738 -0.124 0.000 1.162 223 Q HN 0.479 nan 8.270 nan 0.000 0.440 224 R N -1.106 118.791 120.500 -1.005 0.000 2.740 224 R HA 0.438 4.778 4.340 -0.001 0.000 0.273 224 R C -0.433 175.454 176.300 -0.690 0.000 0.998 224 R CA -0.629 55.072 56.100 -0.666 0.000 0.900 224 R CB 0.564 30.443 30.300 -0.701 0.000 1.223 224 R HN 0.037 nan 8.270 nan 0.000 0.466 225 W N 1.263 122.395 121.300 -0.281 0.000 2.261 225 W HA 0.397 5.056 4.660 -0.001 0.000 0.323 225 W C -0.138 176.075 176.519 -0.509 0.000 1.243 225 W CA -0.022 57.211 57.345 -0.186 0.000 1.210 225 W CB 0.611 30.014 29.460 -0.095 0.000 1.149 225 W HN 0.318 nan 8.180 nan 0.000 0.562 226 F N 2.550 122.490 119.950 -0.016 0.000 2.532 226 F HA 0.568 5.094 4.527 -0.001 0.000 0.321 226 F C -0.669 175.005 175.800 -0.210 0.000 1.089 226 F CA -0.998 57.020 58.000 0.029 0.000 0.926 226 F CB 1.125 40.261 39.000 0.227 0.000 1.168 226 F HN -0.016 nan 8.300 nan 0.000 0.459 227 F N 2.969 123.132 119.950 0.355 0.000 2.556 227 F HA 0.566 5.092 4.527 -0.001 0.000 0.314 227 F C -0.655 175.190 175.800 0.076 0.000 1.106 227 F CA -0.803 57.367 58.000 0.283 0.000 0.911 227 F CB 1.858 41.014 39.000 0.260 0.000 1.190 227 F HN 0.143 nan 8.300 nan 0.000 0.448 228 L N 5.211 126.532 121.223 0.163 0.000 2.445 228 L HA 0.366 4.705 4.340 -0.001 0.000 0.252 228 L C -2.412 174.593 176.870 0.225 0.000 1.105 228 L CA -1.968 52.806 54.840 -0.111 0.000 0.943 228 L CB 0.863 42.433 42.059 -0.814 0.000 1.277 228 L HN 0.254 nan 8.230 nan 0.000 0.465 229 P HA -0.038 nan 4.420 nan 0.000 0.264 229 P C 0.425 177.873 177.300 0.246 0.000 1.183 229 P CA 0.082 63.281 63.100 0.166 0.000 0.763 229 P CB 0.924 32.586 31.700 -0.064 0.000 0.807 230 R N 2.711 123.351 120.500 0.234 0.000 2.092 230 R HA -0.060 4.280 4.340 -0.001 0.000 0.231 230 R C 0.346 176.742 176.300 0.160 0.000 1.119 230 R CA 1.161 57.403 56.100 0.237 0.000 0.970 230 R CB 0.230 30.669 30.300 0.232 0.000 0.864 230 R HN 0.426 nan 8.270 nan 0.000 0.440 231 R N -0.964 119.608 120.500 0.120 0.000 2.725 231 R HA 0.553 4.892 4.340 -0.001 0.000 0.277 231 R C -1.569 174.715 176.300 -0.026 0.000 0.987 231 R CA -0.616 55.538 56.100 0.091 0.000 0.901 231 R CB 2.162 32.595 30.300 0.222 0.000 1.207 231 R HN 0.166 nan 8.270 nan 0.000 0.463 232 A N 0.541 123.287 122.820 -0.123 0.000 2.459 232 A HA 0.660 4.980 4.320 -0.001 0.000 0.296 232 A C -1.111 176.260 177.584 -0.354 0.000 1.039 232 A CA -0.546 51.341 52.037 -0.250 0.000 0.698 232 A CB 2.002 20.934 19.000 -0.113 0.000 1.261 232 A HN 0.518 nan 8.150 nan 0.000 0.405 233 S N 0.405 115.752 115.700 -0.589 0.000 2.540 233 S HA 0.384 4.854 4.470 -0.001 0.000 0.275 233 S C 0.055 174.492 174.600 -0.272 0.000 1.123 233 S CA -0.435 57.500 58.200 -0.441 0.000 0.907 233 S CB 1.490 64.340 63.200 -0.582 0.000 1.081 233 S HN 0.616 nan 8.310 nan 0.000 0.476 234 Q N 1.297 121.022 119.800 -0.126 0.000 2.435 234 Q HA 0.152 4.491 4.340 -0.001 0.000 0.207 234 Q C -0.302 175.691 176.000 -0.011 0.000 0.956 234 Q CA 0.779 56.548 55.803 -0.056 0.000 0.917 234 Q CB 0.091 28.810 28.738 -0.032 0.000 0.997 234 Q HN 0.557 nan 8.270 nan 0.000 0.497 235 E N 0.334 120.535 120.200 0.002 0.000 2.227 235 E HA 0.281 4.630 4.350 -0.001 0.000 0.268 235 E C -0.547 176.154 176.600 0.167 0.000 0.990 235 E CA -0.682 55.754 56.400 0.060 0.000 0.856 235 E CB 1.022 30.747 29.700 0.041 0.000 1.159 235 E HN -0.054 nan 8.360 nan 0.000 0.401 236 R N 1.122 121.705 120.500 0.137 0.000 2.619 236 R HA -0.111 4.228 4.340 -0.001 0.000 0.268 236 R C -0.589 175.823 176.300 0.187 0.000 0.990 236 R CA 0.202 56.395 56.100 0.155 0.000 1.092 236 R CB 0.124 30.464 30.300 0.067 0.000 0.935 236 R HN 0.588 nan 8.270 nan 0.000 0.415 237 Y N 3.347 123.639 120.300 -0.013 0.000 2.620 237 Y HA 0.051 4.600 4.550 -0.001 0.000 0.330 237 Y C -0.333 175.481 175.900 -0.144 0.000 1.186 237 Y CA 1.000 58.946 58.100 -0.257 0.000 1.467 237 Y CB 0.558 38.624 38.460 -0.657 0.000 1.262 237 Y HN 0.577 nan 8.280 nan 0.000 0.550 238 S N 4.421 119.585 115.700 -0.893 0.000 2.540 238 S HA 0.234 4.704 4.470 -0.001 0.000 0.275 238 S C 0.460 174.434 174.600 -1.044 0.000 1.123 238 S CA -0.588 57.151 58.200 -0.768 0.000 0.907 238 S CB 1.642 64.654 63.200 -0.314 0.000 1.081 238 S HN 0.921 nan 8.310 nan 0.000 0.476 239 E N 2.365 122.131 120.200 -0.722 0.000 2.085 239 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 239 E C 1.688 178.154 176.600 -0.223 0.000 0.994 239 E CA 1.295 57.472 56.400 -0.371 0.000 0.801 239 E CB -0.075 29.570 29.700 -0.091 0.000 0.743 239 E HN 0.738 nan 8.360 nan 0.000 0.453 240 K N 0.241 120.530 120.400 -0.185 0.000 1.991 240 K HA -0.189 4.131 4.320 -0.001 0.000 0.212 240 K C 1.744 178.282 176.600 -0.104 0.000 1.049 240 K CA 1.969 58.190 56.287 -0.110 0.000 0.932 240 K CB -0.036 32.411 32.500 -0.088 0.000 0.717 240 K HN 0.099 nan 8.250 nan 0.000 0.441 241 D N 0.600 120.917 120.400 -0.138 0.000 2.144 241 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 241 D C 1.539 177.805 176.300 -0.056 0.000 0.984 241 D CA 1.168 55.114 54.000 -0.089 0.000 0.834 241 D CB -0.489 40.258 40.800 -0.088 0.000 0.955 241 D HN 0.323 nan 8.370 nan 0.000 0.465 242 D N 0.731 121.070 120.400 -0.101 0.000 2.221 242 D HA -0.172 4.468 4.640 -0.001 0.000 0.204 242 D C 1.735 178.071 176.300 0.060 0.000 0.982 242 D CA 0.815 54.832 54.000 0.029 0.000 0.857 242 D CB 0.011 40.828 40.800 0.029 0.000 0.934 242 D HN 0.189 nan 8.370 nan 0.000 0.475 243 E N -0.642 119.572 120.200 0.023 0.000 2.267 243 E HA -0.127 4.223 4.350 -0.001 0.000 0.197 243 E C 0.939 177.564 176.600 0.042 0.000 0.998 243 E CA 0.708 57.132 56.400 0.040 0.000 0.830 243 E CB 0.173 29.887 29.700 0.023 0.000 0.751 243 E HN 0.268 nan 8.360 nan 0.000 0.491 244 R N -0.419 120.095 120.500 0.024 0.000 2.652 244 R HA 0.160 4.500 4.340 -0.001 0.000 0.372 244 R C 0.128 176.433 176.300 0.008 0.000 1.104 244 R CA -0.137 55.971 56.100 0.013 0.000 1.072 244 R CB 0.643 30.941 30.300 -0.003 0.000 1.367 244 R HN -0.162 nan 8.270 nan 0.000 0.577 245 K N 1.059 121.477 120.400 0.030 0.000 2.570 245 K HA 0.142 4.461 4.320 -0.001 0.000 0.210 245 K C 0.580 177.192 176.600 0.020 0.000 1.048 245 K CA -0.099 56.197 56.287 0.016 0.000 1.167 245 K CB 0.866 33.386 32.500 0.034 0.000 0.892 245 K HN 0.246 nan 8.250 nan 0.000 0.480 246 G N 1.025 109.839 108.800 0.023 0.000 2.464 246 G HA2 0.225 4.184 3.960 -0.001 0.000 0.231 246 G HA3 0.225 4.184 3.960 -0.001 0.000 0.231 246 G C -0.272 174.626 174.900 -0.003 0.000 1.267 246 G CA 0.006 45.114 45.100 0.014 0.000 0.863 246 G HN 0.310 nan 8.290 nan 0.000 0.559 247 A N 1.541 124.371 122.820 0.017 0.000 2.479 247 A HA 0.729 5.049 4.320 -0.001 0.000 0.296 247 A C 0.304 177.945 177.584 0.095 0.000 1.121 247 A CA -0.586 51.483 52.037 0.053 0.000 0.743 247 A CB 1.559 20.605 19.000 0.076 0.000 1.323 247 A HN 0.953 nan 8.150 nan 0.000 0.415 248 N N 0.666 119.446 118.700 0.134 0.000 2.433 248 N HA 0.193 4.932 4.740 -0.001 0.000 0.270 248 N C -1.165 174.434 175.510 0.149 0.000 1.354 248 N CA -0.100 53.068 53.050 0.197 0.000 0.889 248 N CB -0.149 38.420 38.487 0.137 0.000 1.285 248 N HN 0.467 nan 8.380 nan 0.000 0.503 249 L N 0.738 122.021 121.223 0.099 0.000 2.312 249 L HA 0.447 4.787 4.340 -0.001 0.000 0.281 249 L C -0.457 176.382 176.870 -0.052 0.000 1.070 249 L CA -1.062 53.744 54.840 -0.057 0.000 0.805 249 L CB 1.353 43.388 42.059 -0.039 0.000 1.174 249 L HN 0.083 nan 8.230 nan 0.000 0.434 250 L N 4.568 125.727 121.223 -0.107 0.000 2.325 250 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 250 L C -1.061 175.828 176.870 0.032 0.000 1.004 250 L CA -0.134 54.676 54.840 -0.051 0.000 0.823 250 L CB 1.419 43.446 42.059 -0.053 0.000 1.236 250 L HN 0.352 nan 8.230 nan 0.000 0.415 251 L N 4.190 125.496 121.223 0.137 0.000 2.322 251 L HA 0.674 5.014 4.340 -0.001 0.000 0.281 251 L C 0.002 176.963 176.870 0.153 0.000 1.014 251 L CA -0.121 54.811 54.840 0.153 0.000 0.815 251 L CB 1.927 44.114 42.059 0.212 0.000 1.247 251 L HN 0.655 nan 8.230 nan 0.000 0.421 252 S N 2.357 118.035 115.700 -0.037 0.000 2.478 252 S HA 0.917 5.386 4.470 -0.001 0.000 0.312 252 S C -0.741 173.705 174.600 -0.256 0.000 1.094 252 S CA -0.360 57.608 58.200 -0.386 0.000 1.081 252 S CB 1.265 64.150 63.200 -0.526 0.000 1.007 252 S HN 0.771 nan 8.310 nan 0.000 0.475 253 A N 3.469 126.125 122.820 -0.273 0.000 2.365 253 A HA 0.779 5.099 4.320 -0.001 0.000 0.318 253 A C 0.306 177.706 177.584 -0.307 0.000 1.091 253 A CA -0.673 51.179 52.037 -0.309 0.000 0.763 253 A CB 1.240 19.886 19.000 -0.590 0.000 1.248 253 A HN 1.389 nan 8.150 nan 0.000 0.442 254 S N 2.184 117.735 115.700 -0.248 0.000 2.576 254 S HA 0.252 4.722 4.470 -0.001 0.000 0.272 254 S C -1.704 172.828 174.600 -0.114 0.000 1.352 254 S CA -0.381 57.738 58.200 -0.135 0.000 1.021 254 S CB 0.123 63.273 63.200 -0.084 0.000 0.887 254 S HN 0.487 nan 8.310 nan 0.000 0.542 255 P HA -0.070 nan 4.420 nan 0.000 0.222 255 P C 0.543 177.914 177.300 0.118 0.000 1.147 255 P CA 1.309 64.516 63.100 0.178 0.000 0.790 255 P CB -0.268 31.514 31.700 0.137 0.000 0.780 256 D N -2.051 118.384 120.400 0.059 0.000 2.340 256 D HA -0.037 4.603 4.640 -0.001 0.000 0.217 256 D C 0.377 176.778 176.300 0.170 0.000 1.081 256 D CA -0.815 53.245 54.000 0.101 0.000 0.842 256 D CB -1.153 39.673 40.800 0.043 0.000 0.934 256 D HN 0.076 nan 8.370 nan 0.000 0.511 257 F N -0.510 119.379 119.950 -0.102 0.000 3.069 257 F HA -0.201 4.325 4.527 -0.001 0.000 0.285 257 F C 1.812 177.550 175.800 -0.104 0.000 0.827 257 F CA 0.463 58.378 58.000 -0.142 0.000 1.108 257 F CB -1.448 37.377 39.000 -0.292 0.000 1.252 257 F HN 0.293 nan 8.300 nan 0.000 0.483 258 G N -0.823 107.992 108.800 0.026 0.000 2.777 258 G HA2 0.089 4.049 3.960 -0.001 0.000 0.211 258 G HA3 0.089 4.049 3.960 -0.001 0.000 0.211 258 G C -0.188 174.706 174.900 -0.010 0.000 1.149 258 G CA 0.875 45.981 45.100 0.009 0.000 0.785 258 G HN 0.429 nan 8.290 nan 0.000 0.536 259 D N -0.360 120.019 120.400 -0.035 0.000 2.620 259 D HA 0.502 5.142 4.640 -0.001 0.000 0.252 259 D C -0.797 175.462 176.300 -0.068 0.000 1.207 259 D CA -0.584 53.390 54.000 -0.043 0.000 0.884 259 D CB 1.299 42.071 40.800 -0.047 0.000 1.262 259 D HN -0.042 nan 8.370 nan 0.000 0.552 260 I N 2.741 123.286 120.570 -0.042 0.000 2.466 260 I HA 0.649 4.819 4.170 -0.001 0.000 0.289 260 I C -0.485 175.615 176.117 -0.028 0.000 1.026 260 I CA -1.002 60.273 61.300 -0.042 0.000 1.078 260 I CB 2.100 40.097 38.000 -0.005 0.000 1.249 260 I HN 0.463 nan 8.210 nan 0.000 0.429 261 A N 6.367 129.164 122.820 -0.038 0.000 2.318 261 A HA 0.811 5.130 4.320 -0.001 0.000 0.317 261 A C -0.811 176.770 177.584 -0.006 0.000 1.159 261 A CA -0.520 51.507 52.037 -0.018 0.000 0.799 261 A CB 1.310 20.296 19.000 -0.022 0.000 1.194 261 A HN 0.433 nan 8.150 nan 0.000 0.479 262 V N 2.653 122.565 119.914 -0.003 0.000 2.459 262 V HA 0.713 4.833 4.120 -0.001 0.000 0.295 262 V C 0.354 176.416 176.094 -0.055 0.000 1.029 262 V CA 0.037 62.316 62.300 -0.035 0.000 0.874 262 V CB 1.357 33.155 31.823 -0.041 0.000 0.985 262 V HN 1.185 nan 8.190 nan 0.000 0.438 263 S N 3.124 118.751 115.700 -0.121 0.000 2.732 263 S HA 0.780 5.249 4.470 -0.001 0.000 0.293 263 S C -1.221 173.179 174.600 -0.332 0.000 1.159 263 S CA -0.936 57.205 58.200 -0.097 0.000 0.847 263 S CB 1.968 65.186 63.200 0.029 0.000 1.169 263 S HN 0.705 nan 8.310 nan 0.000 0.501 264 H N -0.554 118.528 119.070 0.020 0.000 2.538 264 H HA 0.670 5.226 4.556 -0.000 0.000 0.353 264 H C -0.734 174.584 175.328 -0.017 0.000 1.109 264 H CA -0.693 55.361 56.048 0.009 0.000 1.192 264 H CB 1.889 31.659 29.762 0.013 0.000 1.555 264 H HN 0.706 nan 8.280 nan 0.000 0.518 265 V N 0.903 120.839 119.914 0.036 0.000 2.409 265 V HA 0.870 4.989 4.120 -0.001 0.000 0.290 265 V C 0.700 176.833 176.094 0.066 0.000 1.017 265 V CA -0.120 62.116 62.300 -0.107 0.000 0.841 265 V CB 0.706 32.168 31.823 -0.602 0.000 1.003 265 V HN 1.173 nan 8.190 nan 0.000 0.426 266 G N 3.510 112.439 108.800 0.215 0.000 2.752 266 G HA2 0.276 4.236 3.960 -0.001 0.000 0.234 266 G HA3 0.276 4.236 3.960 -0.001 0.000 0.234 266 G C 0.200 175.106 174.900 0.010 0.000 1.367 266 G CA 0.182 45.344 45.100 0.104 0.000 0.879 266 G HN 2.292 nan 8.290 nan 0.000 0.563 267 A N -1.216 121.555 122.820 -0.082 0.000 2.279 267 A HA 0.729 5.049 4.320 -0.001 0.000 0.303 267 A C 0.625 178.164 177.584 -0.074 0.000 1.108 267 A CA 0.253 52.242 52.037 -0.079 0.000 0.830 267 A CB 1.167 20.094 19.000 -0.122 0.000 1.106 267 A HN 1.890 nan 8.150 nan 0.000 0.493 268 V N 1.550 121.428 119.914 -0.060 0.000 2.485 268 V HA 0.169 4.288 4.120 -0.001 0.000 0.287 268 V C -0.088 175.929 176.094 -0.128 0.000 1.022 268 V CA 0.202 62.460 62.300 -0.070 0.000 1.067 268 V CB 0.769 32.566 31.823 -0.044 0.000 0.967 268 V HN 0.502 nan 8.190 nan 0.000 0.479 269 V N 8.443 128.253 119.914 -0.173 0.000 2.304 269 V HA 0.237 4.356 4.120 -0.001 0.000 0.278 269 V C -1.466 174.513 176.094 -0.191 0.000 1.018 269 V CA -1.226 60.915 62.300 -0.266 0.000 0.814 269 V CB 1.403 32.945 31.823 -0.469 0.000 1.021 269 V HN 0.715 nan 8.190 nan 0.000 0.440 270 P HA -0.143 nan 4.420 nan 0.000 0.216 270 P C 1.483 178.769 177.300 -0.023 0.000 1.150 270 P CA 1.632 64.692 63.100 -0.067 0.000 0.843 270 P CB 0.133 31.799 31.700 -0.056 0.000 0.787 271 T N -6.065 108.484 114.554 -0.009 0.000 3.086 271 T HA 0.051 4.401 4.350 -0.001 0.000 0.250 271 T C 0.423 175.269 174.700 0.244 0.000 1.074 271 T CA -0.074 62.090 62.100 0.107 0.000 0.988 271 T CB -0.853 68.094 68.868 0.133 0.000 0.988 271 T HN 0.221 nan 8.240 nan 0.000 0.530 272 H N 0.195 119.226 119.070 -0.066 0.000 2.481 272 H HA 0.612 5.168 4.556 -0.000 0.000 0.333 272 H C -0.026 175.237 175.328 -0.108 0.000 1.066 272 H CA -1.233 54.764 56.048 -0.085 0.000 1.209 272 H CB 1.728 31.360 29.762 -0.218 0.000 1.445 272 H HN 0.390 nan 8.280 nan 0.000 0.488 273 G N 2.378 111.216 108.800 0.064 0.000 2.542 273 G HA2 0.380 4.339 3.960 -0.001 0.000 0.311 273 G HA3 0.380 4.339 3.960 -0.001 0.000 0.311 273 G C -1.008 173.934 174.900 0.069 0.000 1.298 273 G CA -0.610 44.510 45.100 0.034 0.000 0.973 273 G HN 0.351 nan 8.290 nan 0.000 0.487 274 F N 1.331 121.389 119.950 0.180 0.000 2.608 274 F HA 0.201 4.727 4.527 -0.001 0.000 0.380 274 F C 1.829 177.767 175.800 0.231 0.000 1.083 274 F CA 0.722 58.849 58.000 0.213 0.000 1.266 274 F CB 1.595 40.714 39.000 0.199 0.000 1.076 274 F HN 0.488 nan 8.300 nan 0.000 0.574 275 S N -0.320 115.655 115.700 0.458 0.000 2.549 275 S HA 0.331 4.800 4.470 -0.001 0.000 0.225 275 S C 0.298 175.109 174.600 0.352 0.000 1.039 275 S CA 0.295 58.705 58.200 0.350 0.000 0.942 275 S CB 0.444 63.802 63.200 0.264 0.000 0.881 275 S HN 0.556 nan 8.310 nan 0.000 0.503 276 S N -0.109 115.829 115.700 0.395 0.000 2.586 276 S HA 0.646 5.116 4.470 -0.001 0.000 0.277 276 S C -1.917 172.916 174.600 0.388 0.000 1.131 276 S CA -0.893 57.501 58.200 0.323 0.000 0.848 276 S CB 0.878 64.212 63.200 0.224 0.000 1.091 276 S HN 0.943 nan 8.310 nan 0.000 0.453 277 F N 1.035 121.013 119.950 0.047 0.000 2.693 277 F HA 0.887 5.414 4.527 -0.000 0.000 0.309 277 F C -1.677 174.058 175.800 -0.108 0.000 1.129 277 F CA -0.888 57.072 58.000 -0.066 0.000 0.948 277 F CB 1.092 39.980 39.000 -0.186 0.000 1.315 277 F HN 0.438 nan 8.300 nan 0.000 0.447 278 K N 1.768 122.105 120.400 -0.105 0.000 2.502 278 K HA 0.426 4.745 4.320 -0.001 0.000 0.257 278 K C -1.637 174.896 176.600 -0.111 0.000 0.938 278 K CA -0.650 55.553 56.287 -0.140 0.000 0.819 278 K CB 2.264 34.875 32.500 0.186 0.000 1.333 278 K HN 0.635 nan 8.250 nan 0.000 0.434 279 F N 1.799 121.737 119.950 -0.019 0.000 2.529 279 F HA 0.181 4.708 4.527 -0.001 0.000 0.365 279 F C 1.355 177.064 175.800 -0.151 0.000 1.102 279 F CA -0.116 57.819 58.000 -0.108 0.000 1.271 279 F CB 0.116 38.998 39.000 -0.195 0.000 1.120 279 F HN 0.219 nan 8.300 nan 0.000 0.579 280 I N 5.568 126.110 120.570 -0.047 0.000 2.533 280 I HA 0.097 4.267 4.170 -0.001 0.000 0.284 280 I C -1.991 173.828 176.117 -0.496 0.000 1.109 280 I CA -1.751 59.298 61.300 -0.419 0.000 1.412 280 I CB 0.371 38.251 38.000 -0.199 0.000 1.396 280 I HN 0.299 nan 8.210 nan 0.000 0.543 281 P HA 0.017 nan 4.420 nan 0.000 0.268 281 P C -0.417 176.740 177.300 -0.238 0.000 1.208 281 P CA 0.124 62.932 63.100 -0.488 0.000 0.777 281 P CB 0.186 31.500 31.700 -0.643 0.000 0.875 282 N N -1.497 117.138 118.700 -0.108 0.000 2.735 282 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 282 N C -0.041 175.438 175.510 -0.052 0.000 1.083 282 N CA 1.166 54.190 53.050 -0.043 0.000 0.703 282 N CB -2.031 36.476 38.487 0.034 0.000 1.005 282 N HN 0.607 nan 8.380 nan 0.000 0.550 283 T N -4.542 109.957 114.554 -0.092 0.000 3.145 283 T HA 0.175 4.525 4.350 -0.001 0.000 0.281 283 T C 0.028 174.660 174.700 -0.113 0.000 1.003 283 T CA -0.044 62.007 62.100 -0.082 0.000 0.901 283 T CB 0.416 69.241 68.868 -0.072 0.000 1.112 283 T HN 0.136 nan 8.240 nan 0.000 0.535 284 D N 2.185 122.500 120.400 -0.141 0.000 2.837 284 D HA -0.137 4.503 4.640 -0.001 0.000 0.230 284 D C -0.328 175.797 176.300 -0.291 0.000 1.152 284 D CA 1.291 55.181 54.000 -0.182 0.000 0.736 284 D CB -1.726 38.995 40.800 -0.130 0.000 1.084 284 D HN 0.568 nan 8.370 nan 0.000 0.429 285 D N -0.768 119.401 120.400 -0.385 0.000 2.737 285 D HA -0.217 4.422 4.640 -0.001 0.000 0.233 285 D C 1.208 177.280 176.300 -0.380 0.000 1.155 285 D CA 0.806 54.392 54.000 -0.689 0.000 0.667 285 D CB -0.484 39.439 40.800 -1.461 0.000 1.060 285 D HN 0.475 nan 8.370 nan 0.000 0.427 286 Q N -0.911 118.800 119.800 -0.150 0.000 2.352 286 Q HA 0.286 4.626 4.340 -0.001 0.000 0.212 286 Q C 0.988 176.981 176.000 -0.012 0.000 0.888 286 Q CA 0.445 56.208 55.803 -0.066 0.000 0.934 286 Q CB 1.238 29.940 28.738 -0.060 0.000 1.093 286 Q HN 0.508 nan 8.270 nan 0.000 0.523 287 I N 0.667 121.238 120.570 0.002 0.000 2.545 287 I HA 0.422 4.591 4.170 -0.001 0.000 0.292 287 I C -0.538 175.523 176.117 -0.093 0.000 1.040 287 I CA -0.809 60.454 61.300 -0.062 0.000 1.068 287 I CB 2.256 40.221 38.000 -0.060 0.000 1.251 287 I HN -0.184 nan 8.210 nan 0.000 0.424 288 I N 5.566 125.924 120.570 -0.353 0.000 2.474 288 I HA 0.408 4.578 4.170 -0.001 0.000 0.294 288 I C -0.596 175.203 176.117 -0.529 0.000 1.005 288 I CA -0.963 60.031 61.300 -0.510 0.000 1.113 288 I CB 2.435 39.929 38.000 -0.843 0.000 1.289 288 I HN 0.237 nan 8.210 nan 0.000 0.436 289 V N 6.219 125.998 119.914 -0.224 0.000 2.472 289 V HA 0.874 4.993 4.120 -0.001 0.000 0.290 289 V C -0.239 175.825 176.094 -0.050 0.000 1.037 289 V CA -0.050 62.172 62.300 -0.129 0.000 0.908 289 V CB 1.392 33.232 31.823 0.028 0.000 0.985 289 V HN 0.851 nan 8.190 nan 0.000 0.454 290 A N 6.634 129.485 122.820 0.051 0.000 2.498 290 A HA 0.874 5.194 4.320 -0.001 0.000 0.298 290 A C -1.403 176.407 177.584 0.375 0.000 1.075 290 A CA -0.770 51.431 52.037 0.272 0.000 0.714 290 A CB 1.657 20.902 19.000 0.408 0.000 1.299 290 A HN 0.837 nan 8.150 nan 0.000 0.407 291 L N 0.989 122.463 121.223 0.417 0.000 2.334 291 L HA 0.583 4.922 4.340 -0.001 0.000 0.273 291 L C -0.109 177.022 176.870 0.435 0.000 1.013 291 L CA -0.630 54.440 54.840 0.384 0.000 0.816 291 L CB 1.990 44.231 42.059 0.303 0.000 1.278 291 L HN 0.701 nan 8.230 nan 0.000 0.431 292 K N 1.152 121.754 120.400 0.336 0.000 2.318 292 K HA 0.591 4.910 4.320 -0.001 0.000 0.249 292 K C -0.812 175.930 176.600 0.236 0.000 0.942 292 K CA -0.576 55.843 56.287 0.220 0.000 0.808 292 K CB 2.502 35.028 32.500 0.043 0.000 1.189 292 K HN 0.727 nan 8.250 nan 0.000 0.428 293 S N 0.524 116.324 115.700 0.167 0.000 2.638 293 S HA 0.496 4.965 4.470 -0.001 0.000 0.302 293 S C -0.935 173.714 174.600 0.083 0.000 1.096 293 S CA -0.798 57.472 58.200 0.116 0.000 0.953 293 S CB 2.161 65.417 63.200 0.093 0.000 1.107 293 S HN 0.680 nan 8.310 nan 0.000 0.503 294 E N -0.006 120.225 120.200 0.053 0.000 2.308 294 E HA 0.403 4.753 4.350 -0.001 0.000 0.275 294 E C -1.799 174.831 176.600 0.050 0.000 0.890 294 E CA -0.357 56.083 56.400 0.066 0.000 0.754 294 E CB 1.887 31.623 29.700 0.061 0.000 1.207 294 E HN 0.777 nan 8.360 nan 0.000 0.426 295 E N 3.669 123.907 120.200 0.062 0.000 2.460 295 E HA 0.181 4.531 4.350 -0.001 0.000 0.249 295 E C -1.882 174.750 176.600 0.052 0.000 0.962 295 E CA -0.529 55.897 56.400 0.044 0.000 0.787 295 E CB 1.026 30.746 29.700 0.034 0.000 1.341 295 E HN 0.371 nan 8.360 nan 0.000 0.407 296 D N 2.178 122.611 120.400 0.053 0.000 2.462 296 D HA 0.175 4.814 4.640 -0.001 0.000 0.245 296 D C -0.741 175.582 176.300 0.037 0.000 1.122 296 D CA -0.448 53.584 54.000 0.054 0.000 0.864 296 D CB 0.915 41.761 40.800 0.077 0.000 1.098 296 D HN 0.329 nan 8.370 nan 0.000 0.541 297 S N 2.768 118.484 115.700 0.027 0.000 3.550 297 S HA -0.112 4.357 4.470 -0.001 0.000 0.372 297 S C 1.322 175.933 174.600 0.019 0.000 0.966 297 S CA 0.906 59.117 58.200 0.019 0.000 1.229 297 S CB -1.649 61.561 63.200 0.017 0.000 0.917 297 S HN 1.214 nan 8.310 nan 0.000 0.496 298 G N 0.756 109.568 108.800 0.019 0.000 2.180 298 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.263 298 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.263 298 G C -0.014 174.894 174.900 0.013 0.000 0.989 298 G CA 0.822 45.931 45.100 0.015 0.000 0.692 298 G HN 1.055 nan 8.290 nan 0.000 0.526 299 R N -0.292 120.220 120.500 0.020 0.000 2.297 299 R HA 0.602 4.942 4.340 -0.001 0.000 0.308 299 R C -0.875 175.435 176.300 0.017 0.000 1.029 299 R CA -0.527 55.584 56.100 0.019 0.000 0.929 299 R CB 1.412 31.729 30.300 0.029 0.000 1.046 299 R HN 0.113 nan 8.270 nan 0.000 0.461 300 V N 2.980 122.891 119.914 -0.006 0.000 2.604 300 V HA 0.837 4.957 4.120 -0.001 0.000 0.305 300 V C -0.500 175.555 176.094 -0.065 0.000 1.043 300 V CA -0.493 61.790 62.300 -0.029 0.000 0.888 300 V CB 1.526 33.319 31.823 -0.049 0.000 0.995 300 V HN 1.052 nan 8.190 nan 0.000 0.429 301 A N 3.168 125.932 122.820 -0.093 0.000 2.612 301 A HA 0.908 5.228 4.320 -0.001 0.000 0.293 301 A C -0.836 176.582 177.584 -0.276 0.000 1.075 301 A CA -0.526 51.375 52.037 -0.226 0.000 0.680 301 A CB 2.103 20.928 19.000 -0.291 0.000 1.279 301 A HN 0.663 nan 8.150 nan 0.000 0.411 302 S N -0.554 114.905 115.700 -0.402 0.000 2.568 302 S HA 0.857 5.327 4.470 -0.001 0.000 0.293 302 S C -1.582 172.737 174.600 -0.468 0.000 1.089 302 S CA -0.246 57.816 58.200 -0.230 0.000 0.945 302 S CB 1.069 64.311 63.200 0.071 0.000 1.077 302 S HN 0.521 nan 8.310 nan 0.000 0.485 303 Y N 0.480 120.825 120.300 0.075 0.000 2.553 303 Y HA 0.659 5.209 4.550 -0.000 0.000 0.347 303 Y C -0.338 175.673 175.900 0.184 0.000 1.019 303 Y CA -0.877 57.291 58.100 0.113 0.000 1.032 303 Y CB 1.332 39.841 38.460 0.082 0.000 1.284 303 Y HN 0.576 nan 8.280 nan 0.000 0.466 304 I N 4.468 125.263 120.570 0.375 0.000 2.693 304 I HA 0.672 4.842 4.170 -0.001 0.000 0.303 304 I C -1.036 175.299 176.117 0.365 0.000 1.025 304 I CA -0.997 60.512 61.300 0.348 0.000 1.086 304 I CB 1.556 39.763 38.000 0.344 0.000 1.268 304 I HN 0.828 nan 8.210 nan 0.000 0.440 305 M N 5.439 125.252 119.600 0.354 0.000 2.833 305 M HA 0.833 5.312 4.480 -0.001 0.000 0.270 305 M C -2.152 174.286 176.300 0.231 0.000 1.209 305 M CA -0.751 54.784 55.300 0.393 0.000 0.826 305 M CB 2.015 34.989 32.600 0.624 0.000 1.657 305 M HN 0.544 nan 8.290 nan 0.000 0.492 306 A N 1.602 124.514 122.820 0.153 0.000 2.520 306 A HA 0.952 5.272 4.320 -0.001 0.000 0.298 306 A C -1.690 175.763 177.584 -0.219 0.000 1.051 306 A CA -0.599 51.347 52.037 -0.152 0.000 0.690 306 A CB 1.434 20.403 19.000 -0.052 0.000 1.281 306 A HN 1.178 nan 8.150 nan 0.000 0.402 307 F N -0.909 118.859 119.950 -0.304 0.000 2.668 307 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 307 F C 0.217 175.888 175.800 -0.214 0.000 1.117 307 F CA -0.436 57.314 58.000 -0.417 0.000 0.951 307 F CB 0.861 39.303 39.000 -0.929 0.000 1.323 307 F HN 0.665 nan 8.300 nan 0.000 0.451 308 T N -0.751 113.846 114.554 0.071 0.000 2.828 308 T HA 0.340 4.690 4.350 -0.001 0.000 0.290 308 T C 1.004 175.787 174.700 0.138 0.000 1.019 308 T CA -0.706 61.428 62.100 0.057 0.000 1.031 308 T CB 0.923 69.826 68.868 0.058 0.000 1.001 308 T HN 0.788 nan 8.240 nan 0.000 0.531 309 L N 0.166 121.439 121.223 0.084 0.000 2.127 309 L HA -0.100 4.240 4.340 -0.001 0.000 0.211 309 L C 2.123 179.057 176.870 0.107 0.000 1.089 309 L CA 1.440 56.341 54.840 0.102 0.000 0.757 309 L CB -0.508 41.595 42.059 0.074 0.000 0.899 309 L HN 0.743 nan 8.230 nan 0.000 0.434 310 D N -0.108 120.346 120.400 0.091 0.000 2.363 310 D HA 0.013 4.652 4.640 -0.001 0.000 0.226 310 D C 1.507 177.862 176.300 0.091 0.000 1.020 310 D CA 1.034 55.084 54.000 0.083 0.000 0.892 310 D CB 0.439 41.281 40.800 0.069 0.000 0.900 310 D HN 0.478 nan 8.370 nan 0.000 0.531 311 G N 1.995 110.854 108.800 0.099 0.000 2.141 311 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.231 311 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.231 311 G C 0.361 175.372 174.900 0.184 0.000 0.984 311 G CA -0.305 44.843 45.100 0.079 0.000 0.660 311 G HN 0.330 nan 8.290 nan 0.000 0.525 312 R N 0.050 120.650 120.500 0.166 0.000 2.248 312 R HA 0.523 4.863 4.340 -0.001 0.000 0.328 312 R C -0.291 176.153 176.300 0.240 0.000 1.067 312 R CA -0.591 55.636 56.100 0.212 0.000 0.924 312 R CB -0.097 30.286 30.300 0.139 0.000 1.013 312 R HN 0.081 nan 8.270 nan 0.000 0.454 313 F N 5.314 125.358 119.950 0.157 0.000 2.467 313 F HA 0.087 4.613 4.527 -0.001 0.000 0.362 313 F C 1.165 177.052 175.800 0.146 0.000 1.090 313 F CA -0.246 57.872 58.000 0.197 0.000 1.202 313 F CB 0.974 40.076 39.000 0.169 0.000 1.113 313 F HN 0.456 nan 8.300 nan 0.000 0.541 314 L N 3.868 125.224 121.223 0.222 0.000 2.590 314 L HA 0.250 4.590 4.340 -0.001 0.000 0.227 314 L C -0.560 176.413 176.870 0.171 0.000 1.099 314 L CA 0.080 55.015 54.840 0.157 0.000 0.872 314 L CB 0.308 42.419 42.059 0.086 0.000 1.088 314 L HN 0.408 nan 8.230 nan 0.000 0.479 315 L N 1.547 122.911 121.223 0.235 0.000 2.482 315 L HA 0.579 4.919 4.340 -0.001 0.000 0.269 315 L C -2.707 174.388 176.870 0.376 0.000 0.967 315 L CA -1.669 53.317 54.840 0.244 0.000 0.851 315 L CB 1.902 44.074 42.059 0.189 0.000 1.242 315 L HN -0.283 nan 8.230 nan 0.000 0.404 316 P HA 0.067 nan 4.420 nan 0.000 0.272 316 P C -0.741 176.735 177.300 0.294 0.000 1.240 316 P CA -0.305 62.968 63.100 0.288 0.000 0.791 316 P CB 0.595 32.378 31.700 0.139 0.000 0.978 317 E N 0.283 120.630 120.200 0.244 0.000 2.480 317 E HA 0.061 4.410 4.350 -0.001 0.000 0.258 317 E C -0.814 175.952 176.600 0.277 0.000 0.984 317 E CA 0.477 57.035 56.400 0.263 0.000 0.930 317 E CB -0.075 29.700 29.700 0.124 0.000 0.936 317 E HN 0.289 nan 8.360 nan 0.000 0.466 318 T N 5.578 120.349 114.554 0.362 0.000 2.928 318 T HA 0.174 4.523 4.350 -0.001 0.000 0.296 318 T C -0.582 174.331 174.700 0.355 0.000 1.000 318 T CA -0.759 61.538 62.100 0.329 0.000 0.989 318 T CB 1.248 70.279 68.868 0.273 0.000 1.005 318 T HN 0.424 nan 8.240 nan 0.000 0.442 319 K N 3.118 123.691 120.400 0.289 0.000 2.451 319 K HA 0.205 4.524 4.320 -0.001 0.000 0.280 319 K C 0.858 177.437 176.600 -0.035 0.000 1.020 319 K CA 0.043 56.302 56.287 -0.047 0.000 1.008 319 K CB 0.216 32.658 32.500 -0.097 0.000 0.917 319 K HN 0.722 nan 8.250 nan 0.000 0.478 320 I N 0.094 120.587 120.570 -0.128 0.000 4.240 320 I HA 0.417 4.586 4.170 -0.001 0.000 0.331 320 I C 0.433 176.478 176.117 -0.120 0.000 1.381 320 I CA -0.512 60.696 61.300 -0.152 0.000 1.136 320 I CB 1.011 38.866 38.000 -0.241 0.000 1.137 320 I HN 0.632 nan 8.210 nan 0.000 0.411 321 G N 0.246 108.997 108.800 -0.082 0.000 2.328 321 G HA2 0.269 4.229 3.960 -0.001 0.000 0.295 321 G HA3 0.269 4.229 3.960 -0.001 0.000 0.295 321 G C -0.719 174.105 174.900 -0.126 0.000 1.413 321 G CA -0.245 44.842 45.100 -0.023 0.000 0.817 321 G HN -0.153 nan 8.290 nan 0.000 0.546 322 S N -0.336 115.303 115.700 -0.100 0.000 2.588 322 S HA 0.466 4.936 4.470 -0.001 0.000 0.245 322 S C 0.418 174.940 174.600 -0.131 0.000 1.021 322 S CA 0.316 58.452 58.200 -0.106 0.000 1.006 322 S CB -0.097 63.070 63.200 -0.054 0.000 0.830 322 S HN 1.534 nan 8.310 nan 0.000 0.468 323 V N -1.848 117.927 119.914 -0.232 0.000 3.158 323 V HA 0.622 4.742 4.120 -0.001 0.000 0.311 323 V C -1.092 174.752 176.094 -0.416 0.000 1.181 323 V CA -1.464 60.647 62.300 -0.315 0.000 1.054 323 V CB 1.506 33.107 31.823 -0.371 0.000 1.085 323 V HN -0.002 nan 8.190 nan 0.000 0.446 324 K N 1.654 121.842 120.400 -0.353 0.000 2.284 324 K HA 0.439 4.759 4.320 -0.001 0.000 0.287 324 K C -1.652 174.752 176.600 -0.327 0.000 1.081 324 K CA -0.055 56.085 56.287 -0.245 0.000 0.910 324 K CB 0.444 32.868 32.500 -0.127 0.000 1.088 324 K HN 0.636 nan 8.250 nan 0.000 0.478 325 Y N 1.607 121.873 120.300 -0.057 0.000 2.341 325 Y HA 0.084 4.634 4.550 -0.001 0.000 0.340 325 Y C 0.980 176.892 175.900 0.020 0.000 0.997 325 Y CA -0.304 57.770 58.100 -0.045 0.000 1.149 325 Y CB 1.169 39.601 38.460 -0.046 0.000 1.171 325 Y HN 0.607 nan 8.280 nan 0.000 0.494 326 E N 1.885 122.193 120.200 0.180 0.000 2.583 326 E HA 0.285 4.635 4.350 -0.001 0.000 0.213 326 E C 0.185 176.888 176.600 0.172 0.000 0.989 326 E CA -0.215 56.280 56.400 0.159 0.000 0.991 326 E CB 0.958 30.720 29.700 0.104 0.000 1.040 326 E HN 0.773 nan 8.360 nan 0.000 0.481 327 G N 1.395 110.294 108.800 0.165 0.000 2.760 327 G HA2 0.550 4.509 3.960 -0.001 0.000 0.296 327 G HA3 0.550 4.509 3.960 -0.001 0.000 0.296 327 G C -1.686 173.276 174.900 0.104 0.000 1.427 327 G CA -0.487 44.696 45.100 0.140 0.000 1.109 327 G HN 0.074 nan 8.290 nan 0.000 0.553 328 I N 0.650 121.265 120.570 0.076 0.000 2.608 328 I HA 0.870 5.040 4.170 -0.001 0.000 0.295 328 I C -1.158 174.937 176.117 -0.037 0.000 1.049 328 I CA -0.841 60.462 61.300 0.004 0.000 1.063 328 I CB 2.433 40.429 38.000 -0.007 0.000 1.248 328 I HN 0.554 nan 8.210 nan 0.000 0.424 329 E N 4.740 124.871 120.200 -0.114 0.000 2.392 329 E HA 0.394 4.743 4.350 -0.001 0.000 0.279 329 E C -1.954 174.494 176.600 -0.253 0.000 0.964 329 E CA -0.530 55.827 56.400 -0.071 0.000 0.777 329 E CB 1.297 31.056 29.700 0.098 0.000 1.249 329 E HN 0.355 nan 8.360 nan 0.000 0.449 330 F N 3.692 123.655 119.950 0.022 0.000 2.413 330 F HA 0.361 4.888 4.527 -0.001 0.000 0.359 330 F C 0.590 176.324 175.800 -0.109 0.000 1.122 330 F CA -0.291 57.652 58.000 -0.095 0.000 1.160 330 F CB 0.117 38.961 39.000 -0.259 0.000 1.146 330 F HN 0.364 nan 8.300 nan 0.000 0.514 331 I N 0.000 120.589 120.570 0.032 0.000 2.984 331 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 331 I CA 0.000 61.307 61.300 0.011 0.000 1.566 331 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494