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 1hge_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.882 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 L N 0.040 121.223 121.223 -0.067 0.000 2.191 2 L HA -0.159 nan 4.340 nan 0.000 0.212 2 L C 1.328 177.886 176.870 -0.519 0.000 1.103 2 L CA 2.440 57.082 54.840 -0.329 0.000 0.769 2 L CB 0.479 42.222 42.059 -0.528 0.000 0.908 2 L HN 0.096 8.661 8.230 0.024 -0.320 0.438 3 F N -4.569 115.377 119.950 -0.007 0.000 2.714 3 F HA 0.071 nan 4.527 nan 0.000 0.294 3 F C 0.939 176.745 175.800 0.009 0.000 1.120 3 F CA -0.332 57.674 58.000 0.010 0.000 1.398 3 F CB 0.737 39.742 39.000 0.008 0.000 1.120 3 F HN -0.353 8.324 8.300 0.223 -0.244 0.589 4 G N -1.506 107.335 108.800 0.068 0.000 2.198 4 G HA2 -0.425 nan 3.960 nan 0.000 0.260 4 G HA3 -0.425 nan 3.960 nan 0.000 0.260 4 G C -0.692 174.136 174.900 -0.119 0.000 1.025 4 G CA 0.361 45.465 45.100 0.006 0.000 0.769 4 G HN -0.067 8.614 8.290 0.069 -0.349 0.507 5 A N 1.062 123.707 122.820 -0.292 0.000 1.896 5 A HA 0.280 nan 4.320 nan 0.000 0.213 5 A C -0.176 177.017 177.584 -0.652 0.000 1.306 5 A CA 0.910 52.365 52.037 -0.969 0.000 0.626 5 A CB 1.016 19.611 19.000 -0.674 0.000 0.994 5 A HN -0.017 8.343 8.150 -0.100 -0.270 0.475 6 I N -0.640 119.725 120.570 -0.342 0.000 2.648 6 I HA -0.384 nan 4.170 nan 0.000 0.284 6 I C -0.100 175.899 176.117 -0.196 0.000 1.153 6 I CA 1.625 62.778 61.300 -0.245 0.000 1.426 6 I CB 0.026 37.940 38.000 -0.143 0.000 1.381 6 I HN -0.562 7.779 8.210 -0.236 -0.272 0.571 7 A N 4.134 126.843 122.820 -0.184 0.000 2.799 7 A HA -0.330 nan 4.320 nan 0.000 0.287 7 A C -1.160 176.351 177.584 -0.123 0.000 1.484 7 A CA 0.968 52.925 52.037 -0.133 0.000 0.813 7 A CB -1.308 17.632 19.000 -0.101 0.000 1.009 7 A HN 0.658 8.686 8.150 -0.203 0.000 0.545 8 G N -2.292 106.404 108.800 -0.174 0.000 3.420 8 G HA2 0.209 nan 3.960 nan 0.000 0.183 8 G HA3 0.209 nan 3.960 nan 0.000 0.183 8 G C -0.401 174.436 174.900 -0.105 0.000 1.315 8 G CA -0.238 44.784 45.100 -0.130 0.000 0.958 8 G HN -0.371 7.767 8.290 -0.239 0.009 0.745 9 F N -0.282 119.599 119.950 -0.115 0.000 2.451 9 F HA 0.051 nan 4.527 nan 0.000 0.299 9 F C 0.005 175.716 175.800 -0.148 0.000 1.101 9 F CA 0.658 58.573 58.000 -0.141 0.000 1.436 9 F CB 0.538 39.416 39.000 -0.203 0.000 1.074 9 F HN -0.018 8.064 8.300 -0.198 0.100 0.553 10 I N 1.021 121.380 120.570 -0.352 0.000 2.291 10 I HA -0.071 nan 4.170 nan 0.000 0.290 10 I C 0.408 176.421 176.117 -0.175 0.000 1.050 10 I CA -0.408 60.745 61.300 -0.245 0.000 1.245 10 I CB -0.297 37.442 38.000 -0.436 0.000 1.405 10 I HN -0.338 7.455 8.210 -0.620 0.046 0.478 11 E N 8.259 128.413 120.200 -0.077 0.000 2.114 11 E HA -0.369 nan 4.350 nan 0.000 0.199 11 E C -0.769 175.787 176.600 -0.074 0.000 1.008 11 E CA 2.628 58.996 56.400 -0.054 0.000 0.810 11 E CB 0.168 29.864 29.700 -0.008 0.000 0.739 11 E HN 0.741 9.083 8.360 -0.030 0.000 0.456 12 N N -4.636 114.009 118.700 -0.092 0.000 3.185 12 N HA -0.028 nan 4.740 nan 0.000 0.238 12 N C -1.290 174.118 175.510 -0.170 0.000 1.451 12 N CA -0.541 52.449 53.050 -0.100 0.000 0.888 12 N CB 1.132 39.599 38.487 -0.033 0.000 1.413 12 N HN -0.498 7.829 8.380 -0.089 0.000 0.511 13 G N -2.111 106.585 108.800 -0.173 0.000 2.580 13 G HA2 0.128 nan 3.960 nan 0.000 0.278 13 G HA3 0.128 nan 3.960 nan 0.000 0.278 13 G C -0.884 173.988 174.900 -0.047 0.000 1.212 13 G CA -0.874 44.073 45.100 -0.254 0.000 0.939 13 G HN -0.031 8.182 8.290 -0.129 0.000 0.513 14 W N -0.749 120.513 121.300 -0.063 0.000 2.296 14 W HA 0.249 nan 4.660 nan 0.000 0.316 14 W C 0.801 177.288 176.519 -0.054 0.000 1.022 14 W CA -2.920 54.397 57.345 -0.045 0.000 1.324 14 W CB -0.832 28.612 29.460 -0.028 0.000 1.227 14 W HN 0.085 8.188 8.180 -0.128 0.000 0.409 15 E N 4.941 125.230 120.200 0.148 0.000 2.338 15 E HA -0.240 nan 4.350 nan 0.000 0.197 15 E C 1.145 177.783 176.600 0.063 0.000 1.007 15 E CA 2.068 58.505 56.400 0.062 0.000 0.849 15 E CB -0.242 29.475 29.700 0.028 0.000 0.774 15 E HN 0.578 9.028 8.360 0.150 0.000 0.506 16 G N -1.673 107.177 108.800 0.083 0.000 2.650 16 G HA2 -0.091 nan 3.960 nan 0.000 0.214 16 G HA3 -0.091 nan 3.960 nan 0.000 0.214 16 G C -1.197 173.745 174.900 0.070 0.000 1.136 16 G CA -0.551 44.575 45.100 0.043 0.000 0.789 16 G HN -0.049 8.276 8.290 0.107 0.029 0.536 17 M N 1.812 121.498 119.600 0.144 0.000 2.135 17 M HA 0.002 nan 4.480 nan 0.000 0.345 17 M C -0.666 175.698 176.300 0.107 0.000 1.340 17 M CA 0.282 55.679 55.300 0.162 0.000 1.162 17 M CB 0.265 33.041 32.600 0.294 0.000 1.570 17 M HN -0.543 7.793 8.290 0.174 0.058 0.454 18 I N 1.960 122.581 120.570 0.086 0.000 4.139 18 I HA 0.173 nan 4.170 nan 0.000 0.335 18 I C 0.104 176.272 176.117 0.085 0.000 1.327 18 I CA 0.562 61.904 61.300 0.069 0.000 1.112 18 I CB 0.246 38.275 38.000 0.047 0.000 1.058 18 I HN 0.318 8.578 8.210 0.083 0.000 0.396 19 D N -0.786 119.674 120.400 0.100 0.000 2.369 19 D HA -0.032 nan 4.640 nan 0.000 0.211 19 D C -0.240 176.133 176.300 0.123 0.000 1.077 19 D CA 0.148 54.208 54.000 0.100 0.000 0.842 19 D CB 0.010 40.865 40.800 0.091 0.000 0.947 19 D HN -0.233 8.153 8.370 0.109 0.050 0.509 20 G N -2.616 106.281 108.800 0.161 0.000 2.356 20 G HA2 -0.084 nan 3.960 nan 0.000 0.294 20 G HA3 -0.084 nan 3.960 nan 0.000 0.294 20 G C -2.059 173.005 174.900 0.273 0.000 1.423 20 G CA 0.343 45.559 45.100 0.193 0.000 0.806 20 G HN -0.919 7.420 8.290 0.159 0.047 0.527 21 W N -0.440 120.787 121.300 -0.121 0.000 2.576 21 W HA 0.114 nan 4.660 nan 0.000 0.275 21 W C -0.206 175.982 176.519 -0.552 0.000 1.241 21 W CA -0.669 56.453 57.345 -0.372 0.000 1.328 21 W CB 1.237 30.359 29.460 -0.564 0.000 1.092 21 W HN -0.050 8.273 8.180 0.238 0.000 0.586 22 Y N -6.172 114.219 120.300 0.153 0.000 2.570 22 Y HA 0.258 nan 4.550 nan 0.000 0.345 22 Y C -1.294 174.588 175.900 -0.031 0.000 1.014 22 Y CA -1.053 57.040 58.100 -0.012 0.000 1.063 22 Y CB 3.024 41.458 38.460 -0.044 0.000 1.272 22 Y HN -0.764 7.644 8.280 0.213 0.000 0.477 23 G N -1.442 107.368 108.800 0.016 0.000 2.340 23 G HA2 0.371 nan 3.960 nan 0.000 0.299 23 G HA3 0.371 nan 3.960 nan 0.000 0.299 23 G C -2.258 172.611 174.900 -0.052 0.000 1.291 23 G CA 0.580 45.685 45.100 0.008 0.000 0.841 23 G HN -0.038 8.211 8.290 -0.068 0.000 0.500 24 F N -0.337 119.849 119.950 0.393 0.000 2.482 24 F HA 0.316 nan 4.527 nan 0.000 0.331 24 F C -1.033 174.942 175.800 0.291 0.000 1.115 24 F CA -1.195 57.028 58.000 0.372 0.000 0.955 24 F CB 3.350 42.492 39.000 0.237 0.000 1.136 24 F HN 0.610 9.226 8.300 0.526 0.000 0.452 25 R N 3.519 124.239 120.500 0.368 0.000 2.664 25 R HA 0.871 nan 4.340 nan 0.000 0.286 25 R C -0.895 175.504 176.300 0.165 0.000 0.967 25 R CA -1.330 54.789 56.100 0.031 0.000 0.933 25 R CB 3.332 33.410 30.300 -0.370 0.000 1.146 25 R HN 0.368 8.951 8.270 0.522 0.000 0.468 26 H N -0.642 118.447 119.070 0.032 0.000 2.946 26 H HA 0.420 nan 4.556 nan 0.000 0.365 26 H C -2.360 172.959 175.328 -0.014 0.000 1.197 26 H CA -2.845 53.218 56.048 0.025 0.000 1.131 26 H CB 3.532 33.299 29.762 0.008 0.000 1.849 26 H HN 0.776 8.713 8.280 -0.409 0.098 0.555 27 Q N 0.711 120.523 119.800 0.020 0.000 2.274 27 Q HA 0.293 nan 4.340 nan 0.000 0.268 27 Q C -2.090 173.951 176.000 0.069 0.000 1.015 27 Q CA -1.341 54.443 55.803 -0.032 0.000 0.775 27 Q CB 1.835 30.544 28.738 -0.049 0.000 1.256 27 Q HN 0.220 8.560 8.270 0.116 0.000 0.442 28 N N 2.998 121.759 118.700 0.101 0.000 3.479 28 N HA 0.317 nan 4.740 nan 0.000 0.336 28 N C 1.381 176.916 175.510 0.041 0.000 1.623 28 N CA -0.701 52.393 53.050 0.073 0.000 0.759 28 N CB 1.947 40.496 38.487 0.103 0.000 2.016 28 N HN 0.592 8.900 8.380 0.079 0.120 0.637 29 S N 0.720 116.438 115.700 0.030 0.000 2.372 29 S HA -0.273 nan 4.470 nan 0.000 0.227 29 S C 0.979 175.595 174.600 0.027 0.000 1.044 29 S CA 3.254 61.468 58.200 0.024 0.000 1.050 29 S CB -0.321 62.895 63.200 0.026 0.000 0.901 29 S HN 0.324 8.648 8.310 0.025 0.000 0.447 30 E N -0.962 119.262 120.200 0.039 0.000 2.489 30 E HA 0.021 nan 4.350 nan 0.000 0.193 30 E C -0.750 175.869 176.600 0.032 0.000 1.057 30 E CA -0.155 56.267 56.400 0.036 0.000 0.866 30 E CB 0.451 30.177 29.700 0.043 0.000 0.916 30 E HN -0.465 8.111 8.360 0.051 -0.185 0.500 31 G N -0.678 108.139 108.800 0.028 0.000 2.352 31 G HA2 -0.203 nan 3.960 nan 0.000 0.324 31 G HA3 -0.203 nan 3.960 nan 0.000 0.324 31 G C -1.951 172.917 174.900 -0.054 0.000 1.249 31 G CA -0.828 44.266 45.100 -0.010 0.000 1.053 31 G HN -0.448 7.762 8.290 0.039 0.103 0.492 32 T N 2.433 116.907 114.554 -0.134 0.000 2.895 32 T HA 0.693 nan 4.350 nan 0.000 0.283 32 T C -0.395 174.068 174.700 -0.395 0.000 1.014 32 T CA -0.576 61.347 62.100 -0.295 0.000 1.037 32 T CB 1.836 70.582 68.868 -0.203 0.000 1.006 32 T HN 0.172 8.352 8.240 -0.100 0.000 0.468 33 G N 0.988 109.331 108.800 -0.762 0.000 2.677 33 G HA2 0.280 nan 3.960 nan 0.000 0.291 33 G HA3 0.280 nan 3.960 nan 0.000 0.291 33 G C -3.627 171.111 174.900 -0.270 0.000 1.435 33 G CA 0.267 45.128 45.100 -0.398 0.000 0.826 33 G HN 0.437 8.066 8.290 -1.102 0.000 0.491 34 Q N -0.754 119.019 119.800 -0.046 0.000 2.433 34 Q HA 0.863 nan 4.340 nan 0.000 0.279 34 Q C -2.191 173.894 176.000 0.141 0.000 1.105 34 Q CA -2.130 53.679 55.803 0.011 0.000 0.815 34 Q CB 3.689 32.370 28.738 -0.096 0.000 1.403 34 Q HN 0.299 8.566 8.270 -0.005 0.000 0.435 35 A N 1.176 124.133 122.820 0.229 0.000 2.530 35 A HA 0.286 nan 4.320 nan 0.000 0.297 35 A C -2.376 175.394 177.584 0.309 0.000 1.059 35 A CA 0.244 52.427 52.037 0.243 0.000 0.782 35 A CB 3.519 22.668 19.000 0.248 0.000 1.301 35 A HN 0.688 9.007 8.150 0.281 0.000 0.394 36 A N 2.421 125.385 122.820 0.239 0.000 2.386 36 A HA 0.288 nan 4.320 nan 0.000 0.248 36 A C -1.355 176.382 177.584 0.255 0.000 1.082 36 A CA -0.598 51.581 52.037 0.235 0.000 0.789 36 A CB 0.535 19.642 19.000 0.180 0.000 1.025 36 A HN 0.095 8.630 8.150 0.188 -0.272 0.490 37 D N -0.104 120.432 120.400 0.227 0.000 2.329 37 D HA 0.212 nan 4.640 nan 0.000 0.232 37 D C 0.408 176.804 176.300 0.161 0.000 1.088 37 D CA -0.576 53.564 54.000 0.234 0.000 0.835 37 D CB 1.396 42.300 40.800 0.172 0.000 1.078 37 D HN 0.358 8.746 8.370 0.198 0.101 0.495 38 L N 4.995 126.293 121.223 0.125 0.000 2.375 38 L HA -0.072 nan 4.340 nan 0.000 0.215 38 L C 1.574 178.467 176.870 0.037 0.000 1.108 38 L CA 2.405 57.285 54.840 0.068 0.000 0.830 38 L CB 0.198 42.287 42.059 0.051 0.000 0.959 38 L HN 0.478 8.791 8.230 0.138 0.000 0.457 39 K N 0.518 120.946 120.400 0.048 0.000 2.031 39 K HA -0.258 nan 4.320 nan 0.000 0.205 39 K C 2.382 178.978 176.600 -0.008 0.000 1.049 39 K CA 3.549 59.844 56.287 0.015 0.000 0.939 39 K CB -0.164 32.348 32.500 0.020 0.000 0.717 39 K HN 0.112 8.476 8.250 0.079 -0.067 0.438 40 S N -1.534 114.167 115.700 0.001 0.000 2.387 40 S HA -0.210 nan 4.470 nan 0.000 0.226 40 S C 2.044 176.693 174.600 0.081 0.000 1.026 40 S CA 3.400 61.567 58.200 -0.054 0.000 0.972 40 S CB -0.038 63.038 63.200 -0.207 0.000 0.814 40 S HN 0.164 8.863 8.310 0.033 -0.369 0.477 41 T N 5.476 120.125 114.554 0.158 0.000 2.699 41 T HA -0.364 nan 4.350 nan 0.000 0.268 41 T C 2.150 176.691 174.700 -0.265 0.000 1.036 41 T CA 4.707 66.790 62.100 -0.027 0.000 1.147 41 T CB -0.764 68.067 68.868 -0.061 0.000 0.862 41 T HN -0.544 7.801 8.240 0.175 0.000 0.446 42 Q N 1.182 120.889 119.800 -0.154 0.000 2.079 42 Q HA -0.266 nan 4.340 nan 0.000 0.200 42 Q C 1.671 177.580 176.000 -0.152 0.000 0.974 42 Q CA 2.531 58.234 55.803 -0.166 0.000 0.840 42 Q CB -0.756 27.928 28.738 -0.091 0.000 0.898 42 Q HN 0.061 8.179 8.270 -0.079 0.105 0.430 43 A N -0.753 122.006 122.820 -0.101 0.000 1.883 43 A HA -0.332 nan 4.320 nan 0.000 0.217 43 A C 1.969 179.500 177.584 -0.089 0.000 1.186 43 A CA 3.003 54.991 52.037 -0.082 0.000 0.624 43 A CB -0.991 17.966 19.000 -0.072 0.000 0.822 43 A HN -0.042 8.061 8.150 -0.079 0.000 0.444 44 A N -1.524 121.244 122.820 -0.085 0.000 1.877 44 A HA -0.301 nan 4.320 nan 0.000 0.216 44 A C 1.995 179.450 177.584 -0.214 0.000 1.186 44 A CA 2.984 54.987 52.037 -0.055 0.000 0.620 44 A CB -0.665 18.417 19.000 0.137 0.000 0.822 44 A HN -0.045 8.075 8.150 -0.050 0.000 0.443 45 I N -1.555 118.734 120.570 -0.468 0.000 2.226 45 I HA -0.622 nan 4.170 nan 0.000 0.245 45 I C 1.706 177.724 176.117 -0.166 0.000 1.100 45 I CA 4.401 65.451 61.300 -0.417 0.000 1.374 45 I CB -0.284 37.407 38.000 -0.515 0.000 1.057 45 I HN -0.125 7.768 8.210 -0.528 0.000 0.413 46 D N -0.180 120.141 120.400 -0.132 0.000 2.117 46 D HA -0.317 nan 4.640 nan 0.000 0.197 46 D C 2.819 179.101 176.300 -0.030 0.000 0.987 46 D CA 3.922 57.882 54.000 -0.067 0.000 0.829 46 D CB -0.677 40.089 40.800 -0.057 0.000 0.961 46 D HN 0.227 8.500 8.370 -0.162 0.000 0.460 47 Q N -0.241 119.545 119.800 -0.024 0.000 2.050 47 Q HA -0.293 nan 4.340 nan 0.000 0.202 47 Q C 2.809 178.832 176.000 0.038 0.000 0.980 47 Q CA 3.181 58.994 55.803 0.016 0.000 0.840 47 Q CB 0.161 28.910 28.738 0.019 0.000 0.898 47 Q HN -0.688 7.554 8.270 -0.047 0.000 0.424 48 I N 0.139 120.732 120.570 0.037 0.000 2.315 48 I HA -0.578 nan 4.170 nan 0.000 0.248 48 I C 1.761 177.911 176.117 0.054 0.000 1.117 48 I CA 3.927 65.269 61.300 0.070 0.000 1.404 48 I CB -0.317 37.757 38.000 0.122 0.000 1.071 48 I HN -0.167 8.052 8.210 0.014 0.000 0.419 49 N N 0.117 118.834 118.700 0.028 0.000 2.166 49 N HA -0.311 nan 4.740 nan 0.000 0.186 49 N C 2.412 177.937 175.510 0.025 0.000 1.019 49 N CA 3.876 56.940 53.050 0.023 0.000 0.856 49 N CB -0.282 38.208 38.487 0.004 0.000 0.993 49 N HN 0.313 8.697 8.380 0.007 0.000 0.426 50 G N -0.130 108.684 108.800 0.024 0.000 2.418 50 G HA2 -0.334 nan 3.960 nan 0.000 0.217 50 G HA3 -0.334 nan 3.960 nan 0.000 0.217 50 G C 0.587 175.509 174.900 0.037 0.000 1.158 50 G CA 1.835 46.951 45.100 0.027 0.000 0.771 50 G HN 0.329 8.551 8.290 0.020 0.080 0.545 51 K N 2.246 122.678 120.400 0.053 0.000 2.057 51 K HA -0.275 nan 4.320 nan 0.000 0.207 51 K C 1.860 178.489 176.600 0.049 0.000 1.049 51 K CA 2.813 59.138 56.287 0.064 0.000 0.931 51 K CB 0.062 32.621 32.500 0.098 0.000 0.714 51 K HN -0.435 7.850 8.250 0.058 0.000 0.440 52 L N -0.343 120.908 121.223 0.046 0.000 2.017 52 L HA -0.352 nan 4.340 nan 0.000 0.208 52 L C 1.898 178.784 176.870 0.027 0.000 1.073 52 L CA 2.724 57.586 54.840 0.037 0.000 0.745 52 L CB -0.547 41.535 42.059 0.037 0.000 0.894 52 L HN 0.161 8.342 8.230 0.049 0.079 0.432 53 N N -1.596 117.118 118.700 0.024 0.000 2.244 53 N HA -0.340 nan 4.740 nan 0.000 0.183 53 N C 2.565 178.085 175.510 0.017 0.000 1.016 53 N CA 2.941 56.002 53.050 0.017 0.000 0.866 53 N CB -0.508 37.988 38.487 0.015 0.000 0.980 53 N HN 0.204 8.600 8.380 0.026 0.000 0.430 54 R N 0.326 120.839 120.500 0.021 0.000 2.075 54 R HA -0.175 nan 4.340 nan 0.000 0.232 54 R C 2.959 179.271 176.300 0.021 0.000 1.126 54 R CA 2.737 58.850 56.100 0.021 0.000 0.963 54 R CB -0.218 30.097 30.300 0.025 0.000 0.858 54 R HN -0.588 7.674 8.270 0.025 0.022 0.435 55 V N 0.794 120.722 119.914 0.023 0.000 2.515 55 V HA -0.260 nan 4.120 nan 0.000 0.250 55 V C 1.490 177.591 176.094 0.011 0.000 1.058 55 V CA 3.413 65.725 62.300 0.022 0.000 1.064 55 V CB -0.230 31.608 31.823 0.025 0.000 0.675 55 V HN -0.549 7.578 8.190 0.027 0.078 0.461 56 I N -4.119 116.455 120.570 0.007 0.000 3.793 56 I HA 0.002 nan 4.170 nan 0.000 0.315 56 I C -0.673 175.441 176.117 -0.005 0.000 1.275 56 I CA -0.001 61.297 61.300 -0.002 0.000 1.214 56 I CB 0.228 38.229 38.000 0.001 0.000 1.018 56 I HN -0.512 7.611 8.210 0.012 0.094 0.439 57 E N 2.085 122.286 120.200 0.001 0.000 2.406 57 E HA -0.225 nan 4.350 nan 0.000 0.258 57 E C -0.253 176.342 176.600 -0.008 0.000 1.043 57 E CA 0.624 57.025 56.400 0.001 0.000 0.929 57 E CB 0.194 29.900 29.700 0.009 0.000 0.969 57 E HN -0.797 7.387 8.360 0.006 0.180 0.462 58 K N 5.797 126.190 120.400 -0.012 0.000 5.135 58 K HA -0.363 nan 4.320 nan 0.000 0.556 58 K C -1.345 175.230 176.600 -0.042 0.000 1.469 58 K CA 0.491 56.765 56.287 -0.021 0.000 1.255 58 K CB -0.240 32.252 32.500 -0.013 0.000 1.862 58 K HN 0.294 8.539 8.250 -0.008 0.000 0.289 59 T N 1.064 115.585 114.554 -0.055 0.000 2.779 59 T HA 0.099 nan 4.350 nan 0.000 0.296 59 T C 0.038 174.684 174.700 -0.090 0.000 0.938 59 T CA -0.710 61.337 62.100 -0.088 0.000 1.119 59 T CB 0.321 69.135 68.868 -0.090 0.000 0.891 59 T HN 0.195 8.408 8.240 -0.045 0.000 0.526 60 N N 4.669 123.303 118.700 -0.109 0.000 2.503 60 N HA -0.055 nan 4.740 nan 0.000 0.267 60 N C -1.125 174.292 175.510 -0.155 0.000 1.214 60 N CA -1.050 51.939 53.050 -0.102 0.000 0.959 60 N CB 1.670 40.106 38.487 -0.085 0.000 1.142 60 N HN 0.300 8.598 8.380 -0.137 0.000 0.455 61 E N 0.804 120.894 120.200 -0.183 0.000 2.202 61 E HA 0.095 nan 4.350 nan 0.000 0.272 61 E C -0.997 175.311 176.600 -0.488 0.000 0.951 61 E CA -0.379 55.816 56.400 -0.341 0.000 0.813 61 E CB 1.066 30.554 29.700 -0.353 0.000 1.151 61 E HN 0.039 8.317 8.360 -0.136 0.000 0.398 62 K N 2.546 122.567 120.400 -0.632 0.000 2.464 62 K HA 0.262 nan 4.320 nan 0.000 0.253 62 K C -1.514 174.676 176.600 -0.684 0.000 0.933 62 K CA -0.593 55.382 56.287 -0.520 0.000 0.801 62 K CB 1.302 33.657 32.500 -0.240 0.000 1.271 62 K HN 0.428 8.309 8.250 -0.615 0.000 0.430 63 F N 0.444 120.409 119.950 0.025 0.000 2.562 63 F HA 0.183 nan 4.527 nan 0.000 0.166 63 F C 0.087 175.941 175.800 0.090 0.000 1.393 63 F CA 0.149 58.178 58.000 0.048 0.000 1.127 63 F CB -0.168 38.861 39.000 0.048 0.000 1.844 63 F HN 0.344 8.624 8.300 -0.033 0.000 0.372 64 H N 0.740 119.942 119.070 0.219 0.000 3.004 64 H HA 0.057 nan 4.556 nan 0.000 0.316 64 H C -1.147 174.225 175.328 0.073 0.000 1.014 64 H CA 1.693 57.805 56.048 0.107 0.000 1.454 64 H CB 0.389 30.202 29.762 0.084 0.000 1.472 64 H HN 0.027 8.585 8.280 0.464 0.000 0.571 65 Q N 7.012 126.668 119.800 -0.239 0.000 3.106 65 Q HA 0.139 nan 4.340 nan 0.000 0.219 65 Q C -1.537 174.311 176.000 -0.254 0.000 1.139 65 Q CA -0.961 54.739 55.803 -0.172 0.000 0.458 65 Q CB 1.289 29.974 28.738 -0.087 0.000 5.120 65 Q HN 0.447 8.497 8.270 -0.367 0.000 0.295 66 I N -2.625 117.862 120.570 -0.139 0.000 2.910 66 I HA 0.220 nan 4.170 nan 0.000 0.310 66 I C -0.963 175.096 176.117 -0.097 0.000 1.043 66 I CA -2.257 58.984 61.300 -0.098 0.000 1.053 66 I CB 1.896 39.895 38.000 -0.002 0.000 1.242 66 I HN -0.091 8.060 8.210 -0.098 0.000 0.452 67 E N 1.994 122.146 120.200 -0.079 0.000 2.383 67 E HA 0.004 nan 4.350 nan 0.000 0.264 67 E C -0.220 176.211 176.600 -0.281 0.000 1.050 67 E CA 0.384 56.662 56.400 -0.203 0.000 0.896 67 E CB 0.652 30.196 29.700 -0.259 0.000 0.982 67 E HN 0.350 8.700 8.360 -0.017 0.000 0.424 68 K N 0.224 120.390 120.400 -0.389 0.000 2.483 68 K HA 0.251 nan 4.320 nan 0.000 0.206 68 K C -0.847 175.528 176.600 -0.374 0.000 1.086 68 K CA -0.157 55.969 56.287 -0.268 0.000 1.052 68 K CB 0.712 33.149 32.500 -0.104 0.000 0.904 68 K HN 0.240 8.272 8.250 -0.364 0.000 0.557 69 E N -0.247 119.535 120.200 -0.696 0.000 2.308 69 E HA 0.152 nan 4.350 nan 0.000 0.275 69 E C -1.770 174.394 176.600 -0.728 0.000 0.890 69 E CA -0.008 56.123 56.400 -0.448 0.000 0.754 69 E CB 2.590 32.165 29.700 -0.209 0.000 1.207 69 E HN -0.304 7.515 8.360 -0.902 0.000 0.426 70 F N 0.946 120.903 119.950 0.011 0.000 2.588 70 F HA 0.339 nan 4.527 nan 0.000 0.310 70 F C 0.281 176.087 175.800 0.011 0.000 1.082 70 F CA -0.504 57.503 58.000 0.012 0.000 0.929 70 F CB 1.486 40.494 39.000 0.013 0.000 1.254 70 F HN -0.286 8.078 8.300 0.106 0.000 0.455 71 S N -0.634 115.167 115.700 0.168 0.000 2.505 71 S HA 0.071 nan 4.470 nan 0.000 0.216 71 S C -0.500 174.154 174.600 0.091 0.000 1.018 71 S CA 0.187 58.447 58.200 0.101 0.000 0.911 71 S CB 0.409 63.646 63.200 0.060 0.000 0.818 71 S HN 0.271 8.678 8.310 0.162 0.000 0.497 72 E N 1.456 121.718 120.200 0.103 0.000 2.264 72 E HA 0.118 nan 4.350 nan 0.000 0.260 72 E C -1.513 175.115 176.600 0.047 0.000 0.961 72 E CA -1.290 55.148 56.400 0.063 0.000 0.834 72 E CB 1.792 31.525 29.700 0.054 0.000 1.230 72 E HN -0.611 7.837 8.360 0.147 0.000 0.412 73 V N 0.554 120.478 119.914 0.018 0.000 2.370 73 V HA 0.088 nan 4.120 nan 0.000 0.279 73 V C -0.768 175.311 176.094 -0.026 0.000 1.029 73 V CA 0.028 62.321 62.300 -0.011 0.000 0.870 73 V CB 0.514 32.332 31.823 -0.009 0.000 0.984 73 V HN 0.320 8.521 8.190 0.018 0.000 0.451 74 E N 4.858 125.021 120.200 -0.062 0.000 2.453 74 E HA 0.071 nan 4.350 nan 0.000 0.211 74 E C 0.030 176.590 176.600 -0.066 0.000 0.897 74 E CA -0.480 55.885 56.400 -0.058 0.000 1.063 74 E CB 1.194 30.852 29.700 -0.070 0.000 1.080 74 E HN 0.601 8.902 8.360 -0.097 0.000 0.512 75 G N -0.371 108.378 108.800 -0.085 0.000 2.513 75 G HA2 -0.421 nan 3.960 nan 0.000 0.227 75 G HA3 -0.421 nan 3.960 nan 0.000 0.227 75 G C -0.258 174.591 174.900 -0.085 0.000 1.176 75 G CA -0.369 44.687 45.100 -0.073 0.000 0.967 75 G HN -0.452 7.776 8.290 -0.104 0.000 0.587 76 R N 2.599 123.059 120.500 -0.066 0.000 2.136 76 R HA -0.360 nan 4.340 nan 0.000 0.242 76 R C 1.630 177.889 176.300 -0.068 0.000 1.131 76 R CA 2.991 59.053 56.100 -0.063 0.000 0.937 76 R CB -0.115 30.158 30.300 -0.046 0.000 0.863 76 R HN 0.355 8.592 8.270 -0.054 0.000 0.435 77 I N -2.388 118.144 120.570 -0.064 0.000 2.252 77 I HA -0.303 nan 4.170 nan 0.000 0.245 77 I C 1.033 177.086 176.117 -0.106 0.000 1.102 77 I CA 2.298 63.564 61.300 -0.057 0.000 1.385 77 I CB -0.025 37.956 38.000 -0.032 0.000 1.064 77 I HN -0.152 8.023 8.210 -0.058 0.000 0.414 78 Q N -0.132 119.551 119.800 -0.196 0.000 2.230 78 Q HA -0.369 nan 4.340 nan 0.000 0.202 78 Q C 2.193 177.998 176.000 -0.325 0.000 0.963 78 Q CA 3.402 58.953 55.803 -0.420 0.000 0.866 78 Q CB -0.440 27.948 28.738 -0.582 0.000 0.931 78 Q HN -0.378 7.791 8.270 -0.167 0.000 0.452 79 D N 0.739 121.030 120.400 -0.181 0.000 2.144 79 D HA -0.270 nan 4.640 nan 0.000 0.199 79 D C 2.340 178.621 176.300 -0.032 0.000 0.984 79 D CA 3.444 57.382 54.000 -0.104 0.000 0.834 79 D CB -0.354 40.393 40.800 -0.089 0.000 0.955 79 D HN 0.054 8.321 8.370 -0.160 0.008 0.465 80 L N 0.040 121.247 121.223 -0.027 0.000 2.027 80 L HA -0.286 nan 4.340 nan 0.000 0.206 80 L C 1.285 178.207 176.870 0.087 0.000 1.074 80 L CA 3.124 57.993 54.840 0.048 0.000 0.745 80 L CB -0.138 41.936 42.059 0.026 0.000 0.898 80 L HN -0.451 7.662 8.230 -0.060 0.081 0.433 81 E N -1.029 119.196 120.200 0.042 0.000 2.097 81 E HA -0.507 nan 4.350 nan 0.000 0.196 81 E C 2.572 179.265 176.600 0.155 0.000 1.000 81 E CA 3.710 60.179 56.400 0.114 0.000 0.804 81 E CB -0.418 29.386 29.700 0.173 0.000 0.740 81 E HN -0.002 8.347 8.360 -0.019 0.000 0.454 82 K N -1.131 119.337 120.400 0.114 0.000 2.057 82 K HA -0.301 nan 4.320 nan 0.000 0.206 82 K C 2.318 179.009 176.600 0.152 0.000 1.050 82 K CA 3.232 59.611 56.287 0.153 0.000 0.935 82 K CB 0.022 32.582 32.500 0.099 0.000 0.715 82 K HN -0.295 7.955 8.250 -0.001 0.000 0.439 83 Y N 0.794 121.106 120.300 0.021 0.000 2.242 83 Y HA -0.387 nan 4.550 nan 0.000 0.291 83 Y C 1.930 177.846 175.900 0.026 0.000 1.137 83 Y CA 3.514 61.624 58.100 0.017 0.000 1.181 83 Y CB 0.110 38.570 38.460 0.000 0.000 0.989 83 Y HN -0.208 8.137 8.280 0.227 0.072 0.527 84 V N -0.430 119.525 119.914 0.069 0.000 2.287 84 V HA -0.566 nan 4.120 nan 0.000 0.248 84 V C 2.032 178.106 176.094 -0.033 0.000 1.053 84 V CA 4.715 67.011 62.300 -0.007 0.000 1.027 84 V CB -0.956 30.900 31.823 0.055 0.000 0.646 84 V HN 0.447 8.730 8.190 0.155 0.000 0.447 85 E N -1.079 119.132 120.200 0.018 0.000 2.107 85 E HA -0.341 nan 4.350 nan 0.000 0.191 85 E C 1.630 178.229 176.600 -0.002 0.000 0.982 85 E CA 2.885 59.300 56.400 0.025 0.000 0.809 85 E CB -0.296 29.438 29.700 0.057 0.000 0.756 85 E HN -0.518 7.877 8.360 0.058 0.000 0.459 86 D N -1.810 118.575 120.400 -0.026 0.000 2.144 86 D HA -0.199 nan 4.640 nan 0.000 0.200 86 D C 1.989 178.225 176.300 -0.106 0.000 0.978 86 D CA 3.374 57.350 54.000 -0.040 0.000 0.833 86 D CB 0.321 41.111 40.800 -0.017 0.000 0.961 86 D HN 0.025 8.390 8.370 -0.008 0.000 0.470 87 T N -1.671 112.740 114.554 -0.238 0.000 2.951 87 T HA -0.187 nan 4.350 nan 0.000 0.268 87 T C 1.877 176.504 174.700 -0.122 0.000 1.073 87 T CA 3.400 65.352 62.100 -0.248 0.000 1.134 87 T CB -0.426 68.181 68.868 -0.436 0.000 0.884 87 T HN -0.043 8.008 8.240 -0.315 0.000 0.479 88 K N 2.563 122.929 120.400 -0.058 0.000 2.026 88 K HA -0.307 nan 4.320 nan 0.000 0.208 88 K C 1.823 178.497 176.600 0.124 0.000 1.048 88 K CA 3.422 59.735 56.287 0.043 0.000 0.929 88 K CB -0.155 32.403 32.500 0.098 0.000 0.713 88 K HN -0.334 7.798 8.250 -0.073 0.074 0.439 89 I N -0.704 119.925 120.570 0.098 0.000 2.226 89 I HA -0.564 nan 4.170 nan 0.000 0.245 89 I C 2.102 178.283 176.117 0.108 0.000 1.100 89 I CA 4.065 65.441 61.300 0.127 0.000 1.374 89 I CB -0.283 37.761 38.000 0.073 0.000 1.057 89 I HN 0.239 8.481 8.210 0.054 0.000 0.413 90 D N 0.322 120.747 120.400 0.042 0.000 2.144 90 D HA -0.234 nan 4.640 nan 0.000 0.199 90 D C 2.687 179.011 176.300 0.039 0.000 0.984 90 D CA 3.614 57.636 54.000 0.037 0.000 0.834 90 D CB -0.457 40.341 40.800 -0.003 0.000 0.955 90 D HN -0.377 7.998 8.370 0.009 0.000 0.465 91 L N -0.208 120.995 121.223 -0.033 0.000 2.027 91 L HA -0.377 nan 4.340 nan 0.000 0.206 91 L C 2.036 178.818 176.870 -0.145 0.000 1.074 91 L CA 3.220 57.983 54.840 -0.130 0.000 0.745 91 L CB -0.247 41.658 42.059 -0.258 0.000 0.898 91 L HN -0.536 7.667 8.230 -0.045 0.000 0.433 92 W N -1.648 119.673 121.300 0.035 0.000 2.374 92 W HA -0.433 nan 4.660 nan 0.000 0.288 92 W C 2.148 178.691 176.519 0.039 0.000 1.218 92 W CA 3.833 61.198 57.345 0.034 0.000 1.245 92 W CB -0.178 29.287 29.460 0.008 0.000 1.126 92 W HN 0.198 8.420 8.180 0.070 0.000 0.545 93 S N -0.057 115.787 115.700 0.240 0.000 2.383 93 S HA -0.350 nan 4.470 nan 0.000 0.227 93 S C 1.415 176.084 174.600 0.116 0.000 1.026 93 S CA 4.217 62.511 58.200 0.156 0.000 0.981 93 S CB -0.440 62.828 63.200 0.113 0.000 0.818 93 S HN 0.173 8.527 8.310 0.210 0.083 0.472 94 Y N 3.099 123.408 120.300 0.016 0.000 2.145 94 Y HA -0.488 nan 4.550 nan 0.000 0.286 94 Y C 0.984 176.880 175.900 -0.007 0.000 1.145 94 Y CA 3.850 61.943 58.100 -0.013 0.000 1.148 94 Y CB 0.114 38.543 38.460 -0.052 0.000 0.981 94 Y HN 0.145 8.553 8.280 0.213 0.000 0.507 95 N N -0.683 118.063 118.700 0.077 0.000 2.069 95 N HA -0.477 nan 4.740 nan 0.000 0.191 95 N C 2.302 177.816 175.510 0.008 0.000 1.031 95 N CA 3.053 56.113 53.050 0.017 0.000 0.852 95 N CB -0.781 37.731 38.487 0.043 0.000 1.018 95 N HN -0.176 8.302 8.380 0.164 0.000 0.423 96 A N -0.264 122.607 122.820 0.084 0.000 1.902 96 A HA -0.239 nan 4.320 nan 0.000 0.217 96 A C 2.105 179.673 177.584 -0.027 0.000 1.181 96 A CA 3.186 55.257 52.037 0.058 0.000 0.623 96 A CB -0.729 18.323 19.000 0.086 0.000 0.818 96 A HN 0.082 8.321 8.150 0.149 0.000 0.443 97 E N -0.796 119.355 120.200 -0.081 0.000 2.077 97 E HA -0.261 nan 4.350 nan 0.000 0.193 97 E C 2.145 178.642 176.600 -0.171 0.000 0.989 97 E CA 2.468 58.797 56.400 -0.118 0.000 0.800 97 E CB -0.093 29.526 29.700 -0.135 0.000 0.746 97 E HN -0.446 7.872 8.360 -0.069 0.000 0.452 98 L N -0.362 120.681 121.223 -0.300 0.000 2.093 98 L HA -0.186 nan 4.340 nan 0.000 0.208 98 L C 1.552 178.346 176.870 -0.126 0.000 1.085 98 L CA 2.952 57.629 54.840 -0.270 0.000 0.755 98 L CB -0.276 41.533 42.059 -0.416 0.000 0.904 98 L HN -0.190 7.788 8.230 -0.420 0.000 0.435 99 L N -0.516 120.656 121.223 -0.085 0.000 1.994 99 L HA -0.342 nan 4.340 nan 0.000 0.208 99 L C 1.543 178.404 176.870 -0.015 0.000 1.071 99 L CA 3.676 58.500 54.840 -0.026 0.000 0.745 99 L CB -0.544 41.521 42.059 0.010 0.000 0.892 99 L HN -0.064 8.106 8.230 -0.100 0.000 0.431 100 V N -4.746 115.158 119.914 -0.017 0.000 2.515 100 V HA -0.371 nan 4.120 nan 0.000 0.250 100 V C 1.545 177.635 176.094 -0.007 0.000 1.058 100 V CA 3.181 65.478 62.300 -0.004 0.000 1.064 100 V CB -1.654 30.165 31.823 -0.005 0.000 0.675 100 V HN -0.118 8.057 8.190 -0.026 0.000 0.461 101 A N 0.957 123.761 122.820 -0.027 0.000 1.877 101 A HA -0.332 nan 4.320 nan 0.000 0.216 101 A C 1.813 179.395 177.584 -0.002 0.000 1.186 101 A CA 3.227 55.251 52.037 -0.021 0.000 0.620 101 A CB -0.698 18.277 19.000 -0.043 0.000 0.822 101 A HN -0.469 7.653 8.150 -0.047 0.000 0.443 102 L N -2.083 119.136 121.223 -0.006 0.000 1.994 102 L HA -0.514 nan 4.340 nan 0.000 0.208 102 L C 2.496 179.397 176.870 0.051 0.000 1.071 102 L CA 3.226 58.075 54.840 0.014 0.000 0.745 102 L CB -0.635 41.421 42.059 -0.005 0.000 0.892 102 L HN 0.060 8.276 8.230 -0.024 0.000 0.431 103 E N -1.248 118.981 120.200 0.047 0.000 2.086 103 E HA -0.454 nan 4.350 nan 0.000 0.200 103 E C 2.942 179.607 176.600 0.108 0.000 1.012 103 E CA 3.162 59.615 56.400 0.088 0.000 0.812 103 E CB -0.675 29.061 29.700 0.061 0.000 0.743 103 E HN 0.208 8.583 8.360 0.024 0.000 0.453 104 N N -0.742 117.994 118.700 0.060 0.000 2.188 104 N HA -0.230 nan 4.740 nan 0.000 0.184 104 N C 2.361 177.899 175.510 0.047 0.000 1.018 104 N CA 2.685 55.760 53.050 0.042 0.000 0.858 104 N CB -0.395 38.102 38.487 0.017 0.000 0.989 104 N HN 0.009 8.413 8.380 0.041 0.000 0.426 105 Q N 0.641 120.476 119.800 0.058 0.000 2.084 105 Q HA -0.311 nan 4.340 nan 0.000 0.202 105 Q C 2.032 178.093 176.000 0.102 0.000 0.978 105 Q CA 3.201 59.040 55.803 0.061 0.000 0.844 105 Q CB -0.147 28.624 28.738 0.055 0.000 0.898 105 Q HN -0.154 8.147 8.270 0.053 0.000 0.426 106 H N -1.078 118.011 119.070 0.032 0.000 2.395 106 H HA -0.189 nan 4.556 nan 0.000 0.299 106 H C 2.007 177.370 175.328 0.059 0.000 1.070 106 H CA 3.945 60.022 56.048 0.049 0.000 1.356 106 H CB 0.714 30.501 29.762 0.042 0.000 1.401 106 H HN 0.176 8.506 8.280 0.205 0.073 0.524 107 T N 2.742 117.274 114.554 -0.037 0.000 2.788 107 T HA -0.283 nan 4.350 nan 0.000 0.268 107 T C 2.190 176.860 174.700 -0.050 0.000 1.044 107 T CA 5.465 67.520 62.100 -0.075 0.000 1.139 107 T CB -0.551 68.325 68.868 0.013 0.000 0.867 107 T HN 0.124 8.326 8.240 0.077 0.083 0.454 108 I N 1.300 121.859 120.570 -0.018 0.000 2.315 108 I HA -0.558 nan 4.170 nan 0.000 0.248 108 I C 1.242 177.367 176.117 0.013 0.000 1.117 108 I CA 4.474 65.769 61.300 -0.010 0.000 1.404 108 I CB -0.244 37.752 38.000 -0.008 0.000 1.071 108 I HN 0.250 8.460 8.210 -0.000 0.000 0.419 109 D N 0.148 120.566 120.400 0.029 0.000 2.194 109 D HA -0.141 nan 4.640 nan 0.000 0.204 109 D C 2.492 178.848 176.300 0.093 0.000 0.964 109 D CA 3.258 57.333 54.000 0.125 0.000 0.846 109 D CB -0.113 40.794 40.800 0.180 0.000 0.962 109 D HN -0.460 7.924 8.370 0.024 0.000 0.490 110 L N -0.390 120.784 121.223 -0.083 0.000 2.017 110 L HA -0.333 nan 4.340 nan 0.000 0.208 110 L C 1.408 178.246 176.870 -0.053 0.000 1.073 110 L CA 3.573 58.328 54.840 -0.140 0.000 0.745 110 L CB 0.054 41.924 42.059 -0.315 0.000 0.894 110 L HN 0.381 8.507 8.230 -0.175 0.000 0.432 111 T N -3.244 111.327 114.554 0.028 0.000 2.867 111 T HA -0.342 nan 4.350 nan 0.000 0.268 111 T C 1.921 176.690 174.700 0.114 0.000 1.057 111 T CA 3.992 66.187 62.100 0.158 0.000 1.136 111 T CB -1.040 67.927 68.868 0.165 0.000 0.874 111 T HN -0.236 8.006 8.240 0.003 0.000 0.466 112 D N 2.122 122.550 120.400 0.047 0.000 2.097 112 D HA -0.264 nan 4.640 nan 0.000 0.195 112 D C 1.621 177.869 176.300 -0.088 0.000 0.989 112 D CA 3.030 57.054 54.000 0.040 0.000 0.827 112 D CB -0.202 40.694 40.800 0.160 0.000 0.966 112 D HN -0.387 8.013 8.370 0.050 0.000 0.456 113 S N -0.337 115.191 115.700 -0.287 0.000 2.359 113 S HA -0.361 nan 4.470 nan 0.000 0.223 113 S C 2.264 176.601 174.600 -0.437 0.000 1.039 113 S CA 3.723 61.465 58.200 -0.763 0.000 1.042 113 S CB -0.069 62.663 63.200 -0.781 0.000 0.915 113 S HN -0.028 8.094 8.310 -0.131 0.109 0.439 114 E N 0.452 120.468 120.200 -0.308 0.000 2.118 114 E HA -0.360 nan 4.350 nan 0.000 0.195 114 E C 2.345 178.616 176.600 -0.548 0.000 0.992 114 E CA 2.459 58.620 56.400 -0.397 0.000 0.804 114 E CB -0.557 28.880 29.700 -0.438 0.000 0.741 114 E HN -0.206 8.024 8.360 -0.217 0.000 0.458 115 M N 0.087 119.421 119.600 -0.443 0.000 2.080 115 M HA -0.382 nan 4.480 nan 0.000 0.260 115 M C 1.731 177.953 176.300 -0.130 0.000 1.068 115 M CA 3.005 58.127 55.300 -0.297 0.000 1.109 115 M CB -0.120 32.444 32.600 -0.060 0.000 1.342 115 M HN -0.292 7.853 8.290 -0.241 0.000 0.405 116 N N -1.198 117.443 118.700 -0.097 0.000 2.188 116 N HA -0.349 nan 4.740 nan 0.000 0.184 116 N C 1.945 177.504 175.510 0.081 0.000 1.018 116 N CA 3.613 56.704 53.050 0.068 0.000 0.858 116 N CB 0.067 38.587 38.487 0.055 0.000 0.989 116 N HN -0.097 8.189 8.380 -0.156 0.000 0.426 117 K N -0.014 120.339 120.400 -0.078 0.000 2.097 117 K HA -0.354 nan 4.320 nan 0.000 0.205 117 K C 2.399 178.993 176.600 -0.009 0.000 1.050 117 K CA 3.351 59.605 56.287 -0.054 0.000 0.938 117 K CB -0.146 32.274 32.500 -0.133 0.000 0.718 117 K HN 0.031 8.063 8.250 -0.189 0.105 0.442 118 L N -0.057 121.130 121.223 -0.061 0.000 2.093 118 L HA -0.306 nan 4.340 nan 0.000 0.208 118 L C 1.229 178.159 176.870 0.099 0.000 1.085 118 L CA 2.846 57.669 54.840 -0.028 0.000 0.755 118 L CB -0.522 41.450 42.059 -0.145 0.000 0.904 118 L HN -0.196 7.942 8.230 -0.154 0.000 0.435 119 F N 0.470 120.456 119.950 0.061 0.000 2.051 119 F HA -0.496 nan 4.527 nan 0.000 0.296 119 F C 1.313 177.242 175.800 0.215 0.000 1.122 119 F CA 4.319 62.439 58.000 0.200 0.000 1.201 119 F CB 0.148 39.303 39.000 0.258 0.000 0.978 119 F HN -0.006 8.463 8.300 0.281 0.000 0.472 120 E N -1.706 118.677 120.200 0.305 0.000 2.130 120 E HA -0.473 nan 4.350 nan 0.000 0.196 120 E C 2.571 179.189 176.600 0.029 0.000 0.998 120 E CA 3.411 59.913 56.400 0.171 0.000 0.806 120 E CB -0.758 29.045 29.700 0.171 0.000 0.738 120 E HN 0.013 8.623 8.360 0.417 0.000 0.459 121 K N -0.198 120.212 120.400 0.018 0.000 2.025 121 K HA -0.260 nan 4.320 nan 0.000 0.207 121 K C 2.483 179.042 176.600 -0.069 0.000 1.049 121 K CA 3.321 59.600 56.287 -0.013 0.000 0.933 121 K CB -0.057 32.447 32.500 0.007 0.000 0.714 121 K HN -0.046 8.210 8.250 0.050 0.024 0.438 122 T N 2.281 116.778 114.554 -0.095 0.000 2.746 122 T HA -0.260 nan 4.350 nan 0.000 0.267 122 T C 1.816 176.219 174.700 -0.494 0.000 1.039 122 T CA 4.521 66.481 62.100 -0.232 0.000 1.142 122 T CB -0.718 68.088 68.868 -0.104 0.000 0.866 122 T HN -0.265 7.954 8.240 -0.036 0.000 0.444 123 R N 1.355 121.579 120.500 -0.460 0.000 2.094 123 R HA -0.466 nan 4.340 nan 0.000 0.239 123 R C 1.968 178.123 176.300 -0.242 0.000 1.137 123 R CA 3.668 59.535 56.100 -0.387 0.000 0.943 123 R CB -0.094 30.173 30.300 -0.056 0.000 0.850 123 R HN 0.035 8.108 8.270 -0.328 0.000 0.433 124 R N -3.111 117.306 120.500 -0.139 0.000 2.105 124 R HA -0.321 nan 4.340 nan 0.000 0.239 124 R C 2.561 178.795 176.300 -0.110 0.000 1.135 124 R CA 2.895 58.941 56.100 -0.090 0.000 0.967 124 R CB -0.354 29.916 30.300 -0.051 0.000 0.861 124 R HN -0.236 7.965 8.270 -0.114 0.000 0.442 125 Q N -0.729 118.989 119.800 -0.136 0.000 2.083 125 Q HA -0.196 nan 4.340 nan 0.000 0.198 125 Q C 1.365 177.327 176.000 -0.064 0.000 0.969 125 Q CA 2.527 58.282 55.803 -0.080 0.000 0.838 125 Q CB 0.142 28.820 28.738 -0.099 0.000 0.900 125 Q HN -0.692 7.357 8.270 -0.174 0.117 0.436 126 L N -3.539 117.529 121.223 -0.259 0.000 2.456 126 L HA -0.236 nan 4.340 nan 0.000 0.224 126 L C 0.722 177.596 176.870 0.007 0.000 1.148 126 L CA 1.160 55.861 54.840 -0.233 0.000 0.825 126 L CB -0.268 41.503 42.059 -0.480 0.000 0.937 126 L HN -0.406 7.599 8.230 -0.375 0.000 0.450 127 R N -2.980 117.489 120.500 -0.051 0.000 3.772 127 R HA -0.545 nan 4.340 nan 0.000 0.480 127 R C 1.524 177.848 176.300 0.041 0.000 0.241 127 R CA 2.507 58.580 56.100 -0.046 0.000 1.508 127 R CB -1.552 28.632 30.300 -0.193 0.000 0.956 127 R HN -0.663 7.495 8.270 -0.111 0.045 0.583 128 E N 0.534 120.802 120.200 0.112 0.000 2.445 128 E HA 0.051 nan 4.350 nan 0.000 0.189 128 E C 0.777 177.443 176.600 0.110 0.000 1.069 128 E CA 0.338 56.806 56.400 0.114 0.000 0.871 128 E CB -0.382 29.405 29.700 0.144 0.000 0.991 128 E HN 0.403 8.858 8.360 0.159 0.000 0.481 129 N N -1.298 117.504 118.700 0.171 0.000 2.236 129 N HA 0.103 nan 4.740 nan 0.000 0.196 129 N C -1.689 173.956 175.510 0.226 0.000 1.114 129 N CA -0.226 52.966 53.050 0.236 0.000 0.859 129 N CB 0.871 39.600 38.487 0.403 0.000 0.982 129 N HN 0.100 8.492 8.380 0.168 0.088 0.493 130 A N -2.420 120.498 122.820 0.164 0.000 2.566 130 A HA 0.551 nan 4.320 nan 0.000 0.292 130 A C -2.005 175.744 177.584 0.275 0.000 1.112 130 A CA -0.773 51.389 52.037 0.208 0.000 0.707 130 A CB 2.939 21.950 19.000 0.018 0.000 1.302 130 A HN -0.858 7.310 8.150 0.117 0.052 0.409 131 E N -1.395 119.025 120.200 0.367 0.000 2.312 131 E HA 0.193 nan 4.350 nan 0.000 0.267 131 E C -1.963 174.811 176.600 0.290 0.000 0.894 131 E CA -1.848 54.743 56.400 0.318 0.000 0.773 131 E CB 4.115 34.022 29.700 0.346 0.000 1.241 131 E HN 0.309 8.869 8.360 0.333 0.000 0.432 132 E N 4.297 124.624 120.200 0.211 0.000 2.194 132 E HA 0.078 nan 4.350 nan 0.000 0.284 132 E C -0.264 176.343 176.600 0.011 0.000 1.035 132 E CA -0.028 56.403 56.400 0.050 0.000 0.836 132 E CB 0.472 30.207 29.700 0.059 0.000 1.070 132 E HN 0.279 8.756 8.360 0.194 0.000 0.401 133 M N 6.423 126.003 119.600 -0.034 0.000 2.659 133 M HA -0.091 nan 4.480 nan 0.000 0.243 133 M C 0.589 176.866 176.300 -0.038 0.000 1.111 133 M CA 0.944 56.236 55.300 -0.014 0.000 1.070 133 M CB 0.242 32.837 32.600 -0.009 0.000 1.525 133 M HN 0.785 9.020 8.290 -0.092 0.000 0.517 134 G N -1.777 106.967 108.800 -0.092 0.000 2.205 134 G HA2 -0.434 nan 3.960 nan 0.000 0.261 134 G HA3 -0.434 nan 3.960 nan 0.000 0.261 134 G C -0.423 174.411 174.900 -0.110 0.000 0.980 134 G CA 0.610 45.628 45.100 -0.137 0.000 0.632 134 G HN 0.410 8.651 8.290 -0.117 -0.021 0.533 135 N N 0.097 118.772 118.700 -0.042 0.000 2.401 135 N HA 0.069 nan 4.740 nan 0.000 0.264 135 N C 0.709 176.280 175.510 0.101 0.000 1.238 135 N CA -2.357 50.721 53.050 0.047 0.000 0.889 135 N CB -0.547 37.966 38.487 0.043 0.000 1.196 135 N HN -0.382 7.888 8.380 -0.042 0.085 0.511 136 G N -0.927 107.914 108.800 0.068 0.000 2.179 136 G HA2 -0.391 nan 3.960 nan 0.000 0.260 136 G HA3 -0.391 nan 3.960 nan 0.000 0.260 136 G C -0.535 174.479 174.900 0.191 0.000 0.977 136 G CA 0.896 46.115 45.100 0.198 0.000 0.641 136 G HN -0.336 7.817 8.290 -0.124 0.063 0.533 137 C N 0.773 120.093 119.300 0.035 0.000 2.411 137 C HA 0.355 nan 4.460 nan 0.000 0.330 137 C C -1.126 173.756 174.990 -0.181 0.000 1.224 137 C CA -0.958 58.069 59.018 0.014 0.000 1.770 137 C CB 1.185 28.969 27.740 0.074 0.000 2.297 137 C HN -0.640 7.734 8.230 0.012 -0.137 0.507 138 F N 0.822 120.832 119.950 0.100 0.000 2.399 138 F HA 0.345 nan 4.527 nan 0.000 0.334 138 F C -0.816 174.955 175.800 -0.049 0.000 1.097 138 F CA -0.815 57.195 58.000 0.017 0.000 1.076 138 F CB 1.708 40.678 39.000 -0.050 0.000 1.162 138 F HN 0.282 8.749 8.300 0.279 0.000 0.495 139 K N 4.150 124.594 120.400 0.073 0.000 2.263 139 K HA 0.223 nan 4.320 nan 0.000 0.282 139 K C -1.247 175.197 176.600 -0.261 0.000 1.089 139 K CA -1.270 54.917 56.287 -0.165 0.000 0.907 139 K CB 0.147 32.477 32.500 -0.283 0.000 1.148 139 K HN 0.779 9.104 8.250 0.126 0.000 0.470 140 I N 7.678 128.091 120.570 -0.262 0.000 2.363 140 I HA -0.036 nan 4.170 nan 0.000 0.292 140 I C 0.361 176.261 176.117 -0.361 0.000 1.075 140 I CA -0.057 61.068 61.300 -0.291 0.000 1.333 140 I CB -0.022 37.743 38.000 -0.391 0.000 1.415 140 I HN 0.494 8.570 8.210 -0.223 0.000 0.502 141 Y N 10.031 130.254 120.300 -0.127 0.000 3.007 141 Y HA -0.165 nan 4.550 nan 0.000 0.390 141 Y C -1.925 173.988 175.900 0.021 0.000 1.065 141 Y CA -0.163 57.903 58.100 -0.057 0.000 1.845 141 Y CB -2.005 36.431 38.460 -0.041 0.000 1.828 141 Y HN 0.335 8.733 8.280 0.197 0.000 0.458 142 H N -6.742 112.366 119.070 0.063 0.000 3.003 142 H HA 0.211 nan 4.556 nan 0.000 0.327 142 H C -2.002 173.335 175.328 0.014 0.000 1.353 142 H CA -1.925 54.162 56.048 0.064 0.000 1.142 142 H CB 2.038 31.857 29.762 0.095 0.000 1.864 142 H HN -0.587 7.449 8.280 -0.282 0.076 0.529 143 K N 0.673 121.220 120.400 0.244 0.000 2.412 143 K HA -0.071 nan 4.320 nan 0.000 0.284 143 K C -0.933 175.782 176.600 0.192 0.000 1.046 143 K CA 0.168 56.543 56.287 0.146 0.000 0.999 143 K CB 0.120 32.705 32.500 0.143 0.000 0.941 143 K HN 0.005 8.871 8.250 0.286 -0.445 0.474 144 c N 7.208 125.816 118.600 0.014 0.000 2.653 144 c HA 0.280 nan 4.570 nan 0.000 0.291 144 c C -1.219 172.864 174.090 -0.011 0.000 1.064 144 c CA -2.075 54.249 56.329 -0.009 0.000 1.469 144 c CB 0.700 43.087 42.510 -0.206 0.000 1.861 144 c HN 0.436 8.639 8.230 -0.044 0.000 0.434 145 D N 6.727 127.149 120.400 0.035 0.000 2.372 145 D HA -0.105 nan 4.640 nan 0.000 0.243 145 D C 0.745 177.029 176.300 -0.025 0.000 1.297 145 D CA -0.671 53.339 54.000 0.017 0.000 0.958 145 D CB 0.845 41.668 40.800 0.038 0.000 1.114 145 D HN 0.024 8.443 8.370 0.083 0.000 0.496 146 N N -0.657 118.026 118.700 -0.028 0.000 2.272 146 N HA -0.355 nan 4.740 nan 0.000 0.185 146 N C 1.973 177.440 175.510 -0.072 0.000 1.014 146 N CA 3.010 56.014 53.050 -0.078 0.000 0.870 146 N CB -0.278 38.195 38.487 -0.024 0.000 0.975 146 N HN 0.126 8.831 8.380 -0.000 -0.325 0.433 147 A N -0.135 122.672 122.820 -0.022 0.000 1.970 147 A HA -0.039 nan 4.320 nan 0.000 0.216 147 A C 1.857 179.446 177.584 0.009 0.000 1.170 147 A CA 2.637 54.670 52.037 -0.007 0.000 0.645 147 A CB -0.739 18.271 19.000 0.017 0.000 0.816 147 A HN -0.292 8.017 8.150 -0.001 -0.159 0.447 148 c N -0.497 118.123 118.600 0.033 0.000 2.453 148 c HA -0.252 nan 4.570 nan 0.000 0.277 148 c C 2.230 176.313 174.090 -0.012 0.000 1.262 148 c CA 3.342 59.722 56.329 0.084 0.000 1.718 148 c CB -1.300 41.272 42.510 0.103 0.000 2.031 148 c HN -0.393 8.021 8.230 0.031 -0.165 0.480 149 I N 1.252 121.743 120.570 -0.132 0.000 2.208 149 I HA -0.492 nan 4.170 nan 0.000 0.245 149 I C 1.973 177.939 176.117 -0.252 0.000 1.097 149 I CA 2.757 63.899 61.300 -0.263 0.000 1.363 149 I CB -1.711 36.010 38.000 -0.466 0.000 1.051 149 I HN 0.351 8.484 8.210 -0.127 0.000 0.413 150 E N -0.331 119.762 120.200 -0.178 0.000 2.153 150 E HA -0.319 nan 4.350 nan 0.000 0.194 150 E C 2.288 178.831 176.600 -0.096 0.000 0.988 150 E CA 2.757 59.075 56.400 -0.136 0.000 0.811 150 E CB -0.716 28.938 29.700 -0.078 0.000 0.746 150 E HN -0.023 8.244 8.360 -0.155 0.000 0.466 151 S N -0.156 115.524 115.700 -0.032 0.000 2.406 151 S HA -0.207 nan 4.470 nan 0.000 0.228 151 S C 2.245 176.853 174.600 0.012 0.000 1.020 151 S CA 3.688 61.904 58.200 0.026 0.000 0.965 151 S CB -0.541 62.726 63.200 0.112 0.000 0.798 151 S HN -0.125 8.083 8.310 -0.014 0.093 0.488 152 I N 3.161 123.684 120.570 -0.079 0.000 2.202 152 I HA -0.458 nan 4.170 nan 0.000 0.242 152 I C 2.610 178.560 176.117 -0.279 0.000 1.091 152 I CA 3.627 64.796 61.300 -0.218 0.000 1.368 152 I CB -0.381 37.369 38.000 -0.417 0.000 1.058 152 I HN -0.302 7.767 8.210 -0.091 0.086 0.410 153 R N -0.254 119.992 120.500 -0.423 0.000 2.080 153 R HA -0.392 nan 4.340 nan 0.000 0.236 153 R C 1.567 177.774 176.300 -0.155 0.000 1.137 153 R CA 3.480 59.273 56.100 -0.511 0.000 0.943 153 R CB -0.154 29.835 30.300 -0.519 0.000 0.846 153 R HN -0.038 7.988 8.270 -0.406 0.000 0.431 154 N N -4.195 114.451 118.700 -0.089 0.000 2.434 154 N HA -0.083 nan 4.740 nan 0.000 0.196 154 N C 0.326 175.837 175.510 0.001 0.000 1.183 154 N CA -0.550 52.489 53.050 -0.017 0.000 0.849 154 N CB -0.359 38.123 38.487 -0.009 0.000 0.992 154 N HN -0.219 8.096 8.380 -0.109 0.000 0.460 155 G N -2.226 106.570 108.800 -0.006 0.000 2.176 155 G HA2 -0.352 nan 3.960 nan 0.000 0.252 155 G HA3 -0.352 nan 3.960 nan 0.000 0.252 155 G C 0.139 175.066 174.900 0.044 0.000 1.024 155 G CA 0.558 45.670 45.100 0.020 0.000 0.755 155 G HN -0.245 7.816 8.290 -0.044 0.203 0.507 156 T N -5.055 109.533 114.554 0.056 0.000 3.085 156 T HA 0.077 nan 4.350 nan 0.000 0.264 156 T C -0.168 174.598 174.700 0.110 0.000 1.019 156 T CA -1.540 60.598 62.100 0.063 0.000 0.910 156 T CB 0.636 69.525 68.868 0.035 0.000 1.059 156 T HN -0.151 8.246 8.240 0.046 -0.129 0.542 157 Y N 3.645 123.950 120.300 0.008 0.000 2.632 157 Y HA -0.213 nan 4.550 nan 0.000 0.329 157 Y C -1.062 174.893 175.900 0.090 0.000 1.174 157 Y CA 0.625 58.754 58.100 0.049 0.000 1.469 157 Y CB 0.834 39.298 38.460 0.007 0.000 1.242 157 Y HN -0.749 7.605 8.280 0.218 0.058 0.540 158 D N 7.631 127.857 120.400 -0.289 0.000 2.373 158 D HA 0.072 nan 4.640 nan 0.000 0.227 158 D C -0.044 175.983 176.300 -0.454 0.000 1.091 158 D CA -1.800 52.059 54.000 -0.236 0.000 0.840 158 D CB 0.990 41.667 40.800 -0.206 0.000 1.060 158 D HN 0.021 8.204 8.370 -0.312 0.000 0.502 159 H N 3.056 121.987 119.070 -0.232 0.000 2.423 159 H HA -0.185 nan 4.556 nan 0.000 0.297 159 H C 1.821 177.119 175.328 -0.050 0.000 1.075 159 H CA 2.278 58.298 56.048 -0.046 0.000 1.342 159 H CB 0.172 30.040 29.762 0.178 0.000 1.395 159 H HN 0.421 8.874 8.280 0.287 0.000 0.530 160 D N 0.507 120.351 120.400 -0.927 0.000 2.123 160 D HA -0.258 nan 4.640 nan 0.000 0.196 160 D C 2.711 178.754 176.300 -0.428 0.000 0.992 160 D CA 3.733 57.321 54.000 -0.687 0.000 0.833 160 D CB -0.170 40.343 40.800 -0.479 0.000 0.954 160 D HN 0.098 8.265 8.370 -0.776 -0.263 0.455 161 V N -1.979 117.646 119.914 -0.482 0.000 2.546 161 V HA -0.231 nan 4.120 nan 0.000 0.254 161 V C 1.071 176.702 176.094 -0.771 0.000 1.076 161 V CA 2.492 64.392 62.300 -0.666 0.000 1.087 161 V CB -0.393 30.861 31.823 -0.947 0.000 0.674 161 V HN -0.336 7.723 8.190 -0.463 -0.147 0.470 162 Y N -7.376 112.697 120.300 -0.378 0.000 2.588 162 Y HA 0.310 nan 4.550 nan 0.000 0.247 162 Y C 0.184 175.966 175.900 -0.198 0.000 1.157 162 Y CA -1.611 56.260 58.100 -0.383 0.000 1.215 162 Y CB 0.178 38.117 38.460 -0.868 0.000 1.245 162 Y HN -0.495 7.501 8.280 -0.236 0.143 0.534 163 R N 2.118 122.596 120.500 -0.037 0.000 2.083 163 R HA -0.483 nan 4.340 nan 0.000 0.237 163 R C 1.234 177.558 176.300 0.040 0.000 1.137 163 R CA 4.960 61.075 56.100 0.024 0.000 0.951 163 R CB -0.291 29.986 30.300 -0.038 0.000 0.851 163 R HN -0.316 7.740 8.270 -0.149 0.125 0.434 164 D N -2.234 118.169 120.400 0.005 0.000 2.149 164 D HA -0.236 nan 4.640 nan 0.000 0.201 164 D C 2.347 178.673 176.300 0.043 0.000 0.972 164 D CA 4.376 58.390 54.000 0.023 0.000 0.835 164 D CB -0.751 40.049 40.800 0.000 0.000 0.966 164 D HN 0.339 8.687 8.370 -0.036 0.000 0.476 165 E N 0.657 120.887 120.200 0.049 0.000 2.051 165 E HA -0.342 nan 4.350 nan 0.000 0.192 165 E C 1.572 178.246 176.600 0.123 0.000 0.991 165 E CA 2.685 59.137 56.400 0.087 0.000 0.799 165 E CB -0.049 29.720 29.700 0.116 0.000 0.748 165 E HN -0.566 7.810 8.360 0.026 0.000 0.449 166 A N -0.144 122.771 122.820 0.158 0.000 1.858 166 A HA -0.249 nan 4.320 nan 0.000 0.216 166 A C 2.286 179.889 177.584 0.032 0.000 1.190 166 A CA 3.216 55.359 52.037 0.177 0.000 0.617 166 A CB -0.670 18.480 19.000 0.250 0.000 0.827 166 A HN 0.152 8.395 8.150 0.154 0.000 0.443 167 L N -2.587 118.649 121.223 0.021 0.000 2.131 167 L HA -0.516 nan 4.340 nan 0.000 0.210 167 L C 2.207 179.080 176.870 0.004 0.000 1.092 167 L CA 2.983 57.813 54.840 -0.016 0.000 0.759 167 L CB -0.703 41.414 42.059 0.095 0.000 0.903 167 L HN 0.374 8.535 8.230 0.062 0.106 0.435 168 N N -0.631 118.092 118.700 0.039 0.000 2.039 168 N HA -0.364 nan 4.740 nan 0.000 0.193 168 N C 2.048 177.575 175.510 0.028 0.000 1.044 168 N CA 3.647 56.727 53.050 0.051 0.000 0.847 168 N CB -0.067 38.453 38.487 0.055 0.000 1.030 168 N HN -0.194 8.216 8.380 0.051 0.000 0.422 169 N N -1.102 117.617 118.700 0.031 0.000 2.149 169 N HA -0.355 nan 4.740 nan 0.000 0.188 169 N C 1.187 176.667 175.510 -0.050 0.000 1.019 169 N CA 2.998 56.082 53.050 0.056 0.000 0.857 169 N CB 0.131 38.712 38.487 0.157 0.000 0.997 169 N HN -0.339 8.072 8.380 0.052 0.000 0.426 170 R N -2.646 117.677 120.500 -0.295 0.000 2.066 170 R HA -0.116 nan 4.340 nan 0.000 0.224 170 R C 1.275 177.252 176.300 -0.539 0.000 1.122 170 R CA 2.468 58.094 56.100 -0.789 0.000 0.974 170 R CB 0.694 30.313 30.300 -1.135 0.000 0.871 170 R HN -0.230 7.877 8.270 -0.226 0.027 0.435 171 F N -2.353 117.518 119.950 -0.131 0.000 2.304 171 F HA 0.050 nan 4.527 nan 0.000 0.267 171 F C 1.545 177.322 175.800 -0.038 0.000 1.062 171 F CA 0.788 58.741 58.000 -0.079 0.000 1.112 171 F CB -0.439 38.529 39.000 -0.054 0.000 1.118 171 F HN -0.252 7.943 8.300 -0.175 0.000 0.575 172 Q N -1.482 118.434 119.800 0.194 0.000 2.062 172 Q HA -0.442 nan 4.340 nan 0.000 0.216 172 Q C 2.334 178.382 176.000 0.081 0.000 1.052 172 Q CA 2.758 58.628 55.803 0.110 0.000 0.910 172 Q CB -0.042 28.744 28.738 0.081 0.000 1.043 172 Q HN -0.355 8.041 8.270 0.211 0.000 0.425 173 I N -3.222 117.389 120.570 0.067 0.000 4.838 173 I HA -0.461 nan 4.170 nan 0.000 0.045 173 I C 0.594 176.740 176.117 0.049 0.000 0.634 173 I CA 2.602 63.936 61.300 0.057 0.000 0.405 173 I CB -0.861 37.176 38.000 0.061 0.000 0.432 173 I HN -0.150 8.098 8.210 0.064 0.000 0.155 174 K N -1.477 118.952 120.400 0.048 0.000 2.769 174 K HA 0.232 nan 4.320 nan 0.000 0.155 174 K C -0.377 176.243 176.600 0.034 0.000 1.162 174 K CA -0.138 56.171 56.287 0.037 0.000 1.149 174 K CB 0.990 33.510 32.500 0.033 0.000 0.871 174 K HN 0.199 8.482 8.250 0.055 0.000 0.440 175 G N 0.000 108.823 108.800 0.039 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.118 45.100 0.030 0.000 0.502 175 G HN 0.000 8.319 8.290 0.049 0.000 0.925