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 5hmg_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TGSEMNKLFE 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.871 174.900 -0.049 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 0.643 121.790 121.223 -0.127 0.000 2.081 2 L HA -0.085 4.255 4.340 0.001 0.000 0.212 2 L C 2.290 178.878 176.870 -0.470 0.000 1.080 2 L CA 1.581 56.202 54.840 -0.366 0.000 0.754 2 L CB -0.284 41.395 42.059 -0.634 0.000 0.893 2 L HN 0.574 nan 8.230 nan 0.000 0.433 3 F N -0.772 119.180 119.950 0.003 0.000 2.754 3 F HA 0.203 4.731 4.527 0.001 0.000 0.297 3 F C 1.865 177.686 175.800 0.035 0.000 1.122 3 F CA 0.579 58.591 58.000 0.021 0.000 1.400 3 F CB -0.124 38.888 39.000 0.019 0.000 1.117 3 F HN 0.158 nan 8.300 nan 0.000 0.587 4 G N 0.358 109.227 108.800 0.115 0.000 2.155 4 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 4 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 4 G C 1.067 175.971 174.900 0.007 0.000 0.983 4 G CA 0.436 45.580 45.100 0.074 0.000 0.676 4 G HN 0.568 nan 8.290 nan 0.000 0.528 5 A N -0.325 122.396 122.820 -0.165 0.000 1.864 5 A HA 0.628 4.949 4.320 0.001 0.000 0.213 5 A C 1.308 178.514 177.584 -0.630 0.000 1.266 5 A CA 0.919 52.445 52.037 -0.852 0.000 0.612 5 A CB -0.067 18.565 19.000 -0.614 0.000 0.940 5 A HN 0.751 nan 8.150 nan 0.000 0.463 6 I N -0.120 120.251 120.570 -0.332 0.000 2.710 6 I HA 0.211 4.382 4.170 0.001 0.000 0.286 6 I C 1.382 177.388 176.117 -0.185 0.000 1.181 6 I CA 0.711 61.868 61.300 -0.237 0.000 1.430 6 I CB 0.754 38.673 38.000 -0.134 0.000 1.367 6 I HN 0.666 nan 8.210 nan 0.000 0.577 7 A N 4.057 126.776 122.820 -0.170 0.000 2.816 7 A HA -0.186 4.135 4.320 0.001 0.000 0.270 7 A C 0.839 178.359 177.584 -0.107 0.000 1.413 7 A CA 1.253 53.219 52.037 -0.118 0.000 0.866 7 A CB -2.168 16.780 19.000 -0.086 0.000 1.032 7 A HN 1.070 nan 8.150 nan 0.000 0.642 8 G N -1.523 107.182 108.800 -0.159 0.000 3.359 8 G HA2 0.518 4.479 3.960 0.001 0.000 0.187 8 G HA3 0.518 4.479 3.960 0.001 0.000 0.187 8 G C 0.662 175.506 174.900 -0.093 0.000 1.294 8 G CA 0.199 45.236 45.100 -0.105 0.000 0.769 8 G HN 1.001 nan 8.290 nan 0.000 0.733 9 F N 0.337 120.222 119.950 -0.108 0.000 2.333 9 F HA 0.352 4.879 4.527 0.001 0.000 0.300 9 F C 1.110 176.837 175.800 -0.123 0.000 1.083 9 F CA 0.189 58.110 58.000 -0.131 0.000 1.395 9 F CB -0.346 38.529 39.000 -0.208 0.000 1.056 9 F HN -0.123 nan 8.300 nan 0.000 0.529 10 I N 2.240 122.523 120.570 -0.479 0.000 2.241 10 I HA 0.037 4.207 4.170 0.001 0.000 0.294 10 I C 1.133 177.131 176.117 -0.198 0.000 1.145 10 I CA -0.114 61.000 61.300 -0.310 0.000 1.261 10 I CB 0.325 38.031 38.000 -0.490 0.000 1.475 10 I HN 0.224 nan 8.210 nan 0.000 0.533 11 E N 4.265 124.415 120.200 -0.084 0.000 2.149 11 E HA -0.258 4.093 4.350 0.001 0.000 0.215 11 E C 0.411 176.971 176.600 -0.066 0.000 1.055 11 E CA 1.689 58.059 56.400 -0.050 0.000 0.870 11 E CB -0.042 29.658 29.700 0.000 0.000 0.764 11 E HN 0.795 nan 8.360 nan 0.000 0.463 12 N N -1.447 117.212 118.700 -0.068 0.000 3.243 12 N HA 0.274 5.014 4.740 0.001 0.000 0.280 12 N C -0.312 175.117 175.510 -0.134 0.000 1.545 12 N CA -0.257 52.748 53.050 -0.075 0.000 0.854 12 N CB 0.954 39.432 38.487 -0.014 0.000 1.612 12 N HN 0.006 nan 8.380 nan 0.000 0.577 13 G N -1.330 107.397 108.800 -0.122 0.000 2.531 13 G HA2 0.520 4.480 3.960 0.001 0.000 0.313 13 G HA3 0.520 4.480 3.960 0.001 0.000 0.313 13 G C -1.319 173.576 174.900 -0.009 0.000 1.238 13 G CA -0.553 44.423 45.100 -0.206 0.000 0.994 13 G HN 0.398 nan 8.290 nan 0.000 0.493 14 W N 0.524 121.794 121.300 -0.051 0.000 2.318 14 W HA 0.438 5.098 4.660 0.001 0.000 0.315 14 W C 0.765 177.257 176.519 -0.045 0.000 1.033 14 W CA -1.132 56.191 57.345 -0.036 0.000 1.275 14 W CB 0.835 30.283 29.460 -0.019 0.000 1.250 14 W HN 0.783 nan 8.180 nan 0.000 0.421 15 E N 1.447 121.738 120.200 0.152 0.000 2.268 15 E HA -0.101 4.250 4.350 0.001 0.000 0.195 15 E C 2.066 178.709 176.600 0.072 0.000 0.995 15 E CA 1.046 57.487 56.400 0.068 0.000 0.836 15 E CB 0.171 29.892 29.700 0.035 0.000 0.763 15 E HN 0.639 nan 8.360 nan 0.000 0.491 16 G N 1.050 109.907 108.800 0.095 0.000 2.534 16 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 16 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 16 G C 0.857 175.811 174.900 0.089 0.000 1.128 16 G CA -0.222 44.913 45.100 0.058 0.000 0.784 16 G HN 0.145 nan 8.290 nan 0.000 0.542 17 M N 2.361 122.062 119.600 0.168 0.000 2.725 17 M HA 0.348 4.828 4.480 0.001 0.000 0.322 17 M C 1.128 177.497 176.300 0.114 0.000 1.393 17 M CA -0.340 55.069 55.300 0.181 0.000 1.452 17 M CB 0.147 32.936 32.600 0.315 0.000 1.242 17 M HN 0.257 nan 8.290 nan 0.000 0.487 18 I N 0.277 120.899 120.570 0.086 0.000 3.684 18 I HA 0.115 4.286 4.170 0.001 0.000 0.304 18 I C 0.550 176.715 176.117 0.080 0.000 1.278 18 I CA 0.122 61.463 61.300 0.067 0.000 1.272 18 I CB -0.207 37.821 38.000 0.047 0.000 1.029 18 I HN 0.499 nan 8.210 nan 0.000 0.458 19 D N 0.530 120.988 120.400 0.096 0.000 2.431 19 D HA 0.359 4.999 4.640 0.001 0.000 0.213 19 D C 0.673 177.038 176.300 0.108 0.000 1.130 19 D CA 0.056 54.112 54.000 0.093 0.000 0.834 19 D CB 0.857 41.707 40.800 0.083 0.000 0.985 19 D HN 0.402 nan 8.370 nan 0.000 0.504 20 G N -0.592 108.295 108.800 0.144 0.000 2.441 20 G HA2 0.264 4.224 3.960 0.001 0.000 0.294 20 G HA3 0.264 4.224 3.960 0.001 0.000 0.294 20 G C -1.172 173.881 174.900 0.255 0.000 1.393 20 G CA -0.767 44.427 45.100 0.157 0.000 0.796 20 G HN -0.042 nan 8.290 nan 0.000 0.494 21 W N -0.681 120.502 121.300 -0.195 0.000 2.683 21 W HA 0.421 5.081 4.660 0.001 0.000 0.267 21 W C 0.048 176.175 176.519 -0.653 0.000 1.243 21 W CA -0.271 56.788 57.345 -0.475 0.000 1.380 21 W CB -0.223 28.796 29.460 -0.736 0.000 1.063 21 W HN 0.346 nan 8.180 nan 0.000 0.599 22 Y N -0.526 119.847 120.300 0.122 0.000 2.570 22 Y HA 0.755 5.305 4.550 0.001 0.000 0.345 22 Y C 0.778 176.634 175.900 -0.074 0.000 1.014 22 Y CA -0.985 57.085 58.100 -0.050 0.000 1.063 22 Y CB 1.661 40.078 38.460 -0.072 0.000 1.272 22 Y HN -0.151 nan 8.280 nan 0.000 0.477 23 G N 0.307 109.088 108.800 -0.031 0.000 2.428 23 G HA2 0.550 4.511 3.960 0.001 0.000 0.304 23 G HA3 0.550 4.511 3.960 0.001 0.000 0.304 23 G C -2.356 172.488 174.900 -0.093 0.000 1.303 23 G CA -0.938 44.147 45.100 -0.025 0.000 0.825 23 G HN 0.286 nan 8.290 nan 0.000 0.484 24 F N 0.160 120.340 119.950 0.383 0.000 2.532 24 F HA 0.767 5.294 4.527 0.001 0.000 0.321 24 F C 0.714 176.708 175.800 0.323 0.000 1.089 24 F CA -0.740 57.483 58.000 0.372 0.000 0.926 24 F CB 2.471 41.608 39.000 0.228 0.000 1.168 24 F HN 0.139 nan 8.300 nan 0.000 0.459 25 R N 1.698 122.464 120.500 0.445 0.000 2.832 25 R HA 0.563 4.903 4.340 0.001 0.000 0.271 25 R C -1.048 175.375 176.300 0.205 0.000 0.996 25 R CA -0.994 55.163 56.100 0.096 0.000 0.977 25 R CB 2.197 32.317 30.300 -0.300 0.000 1.168 25 R HN 0.834 nan 8.270 nan 0.000 0.482 26 H N -0.244 118.837 119.070 0.019 0.000 3.017 26 H HA 0.300 4.856 4.556 0.001 0.000 0.346 26 H C -1.713 173.598 175.328 -0.027 0.000 1.286 26 H CA -0.886 55.167 56.048 0.009 0.000 1.120 26 H CB 2.235 31.992 29.762 -0.009 0.000 1.860 26 H HN 0.467 nan 8.280 nan 0.000 0.542 27 Q N 2.101 121.940 119.800 0.066 0.000 2.295 27 Q HA 0.276 4.617 4.340 0.001 0.000 0.259 27 Q C -1.467 174.586 176.000 0.089 0.000 0.966 27 Q CA -0.408 55.387 55.803 -0.013 0.000 0.763 27 Q CB 1.691 30.403 28.738 -0.043 0.000 1.283 27 Q HN 0.953 nan 8.270 nan 0.000 0.445 28 N N -0.176 118.618 118.700 0.157 0.000 3.091 28 N HA 0.352 5.093 4.740 0.001 0.000 0.329 28 N C 0.772 176.308 175.510 0.043 0.000 1.430 28 N CA -0.234 52.870 53.050 0.089 0.000 0.755 28 N CB 0.927 39.479 38.487 0.108 0.000 1.626 28 N HN 0.367 nan 8.380 nan 0.000 0.614 29 S N -0.331 115.381 115.700 0.021 0.000 2.380 29 S HA -0.266 4.204 4.470 0.001 0.000 0.229 29 S C 0.840 175.455 174.600 0.025 0.000 1.043 29 S CA 1.427 59.638 58.200 0.018 0.000 1.038 29 S CB -0.859 62.355 63.200 0.022 0.000 0.872 29 S HN 0.781 nan 8.310 nan 0.000 0.456 30 E N 2.097 122.321 120.200 0.039 0.000 2.354 30 E HA 0.489 4.840 4.350 0.001 0.000 0.252 30 E C 0.815 177.432 176.600 0.028 0.000 1.330 30 E CA -0.056 56.364 56.400 0.033 0.000 1.658 30 E CB -0.693 29.029 29.700 0.037 0.000 1.460 30 E HN 0.638 nan 8.360 nan 0.000 0.435 31 G N 1.567 110.372 108.800 0.009 0.000 2.710 31 G HA2 -0.238 3.723 3.960 0.001 0.000 0.668 31 G HA3 -0.238 3.723 3.960 0.001 0.000 0.668 31 G C -0.011 174.833 174.900 -0.094 0.000 1.320 31 G CA -0.455 44.625 45.100 -0.032 0.000 0.860 31 G HN 0.472 nan 8.290 nan 0.000 0.538 32 T N -1.362 113.098 114.554 -0.156 0.000 2.882 32 T HA 0.818 5.169 4.350 0.001 0.000 0.287 32 T C 0.676 175.141 174.700 -0.392 0.000 1.014 32 T CA 0.586 62.510 62.100 -0.293 0.000 1.049 32 T CB 1.923 70.669 68.868 -0.203 0.000 1.001 32 T HN 2.407 nan 8.240 nan 0.000 0.525 33 G N 0.184 108.619 108.800 -0.609 0.000 2.667 33 G HA2 0.508 4.469 3.960 0.001 0.000 0.294 33 G HA3 0.508 4.469 3.960 0.001 0.000 0.294 33 G C -1.927 172.835 174.900 -0.231 0.000 1.467 33 G CA -0.845 44.029 45.100 -0.376 0.000 0.852 33 G HN 0.910 nan 8.290 nan 0.000 0.521 34 Q N -0.304 119.450 119.800 -0.076 0.000 2.399 34 Q HA 0.807 5.147 4.340 0.001 0.000 0.276 34 Q C -1.078 174.994 176.000 0.121 0.000 1.098 34 Q CA -0.993 54.813 55.803 0.004 0.000 0.827 34 Q CB 2.420 31.099 28.738 -0.098 0.000 1.386 34 Q HN 1.441 nan 8.270 nan 0.000 0.443 35 A N 1.051 124.005 122.820 0.224 0.000 2.547 35 A HA 0.681 5.001 4.320 0.001 0.000 0.298 35 A C -1.462 176.302 177.584 0.301 0.000 1.062 35 A CA -0.128 52.047 52.037 0.231 0.000 0.748 35 A CB 1.045 20.182 19.000 0.228 0.000 1.288 35 A HN 0.783 nan 8.150 nan 0.000 0.396 36 A N 1.354 124.312 122.820 0.231 0.000 2.351 36 A HA 0.587 4.907 4.320 0.001 0.000 0.257 36 A C -0.091 177.629 177.584 0.226 0.000 1.087 36 A CA 0.107 52.276 52.037 0.220 0.000 0.798 36 A CB 0.240 19.338 19.000 0.164 0.000 1.033 36 A HN 0.920 nan 8.150 nan 0.000 0.488 37 D N 1.467 121.983 120.400 0.194 0.000 2.313 37 D HA 0.333 4.973 4.640 0.001 0.000 0.239 37 D C 0.585 176.966 176.300 0.135 0.000 1.142 37 D CA -0.460 53.660 54.000 0.198 0.000 0.847 37 D CB 0.586 41.472 40.800 0.142 0.000 1.082 37 D HN 0.147 nan 8.370 nan 0.000 0.480 38 L N 3.821 125.108 121.223 0.107 0.000 2.341 38 L HA 0.086 4.427 4.340 0.001 0.000 0.214 38 L C 2.006 178.893 176.870 0.029 0.000 1.115 38 L CA 1.039 55.910 54.840 0.051 0.000 0.820 38 L CB -0.723 41.358 42.059 0.036 0.000 0.944 38 L HN 0.545 nan 8.230 nan 0.000 0.452 39 K N -0.275 120.152 120.400 0.046 0.000 2.062 39 K HA -0.081 4.239 4.320 0.001 0.000 0.205 39 K C 2.199 178.802 176.600 0.005 0.000 1.051 39 K CA 1.507 57.806 56.287 0.019 0.000 0.941 39 K CB 0.095 32.611 32.500 0.027 0.000 0.719 39 K HN 0.374 nan 8.250 nan 0.000 0.440 40 S N 0.205 115.920 115.700 0.025 0.000 2.414 40 S HA -0.077 4.394 4.470 0.001 0.000 0.227 40 S C 2.034 176.716 174.600 0.137 0.000 1.022 40 S CA 1.271 59.469 58.200 -0.004 0.000 0.958 40 S CB -0.451 62.660 63.200 -0.148 0.000 0.797 40 S HN 0.099 nan 8.310 nan 0.000 0.493 41 T N 2.108 116.758 114.554 0.161 0.000 2.720 41 T HA -0.087 4.263 4.350 0.001 0.000 0.268 41 T C 2.001 176.528 174.700 -0.289 0.000 1.037 41 T CA 1.534 63.593 62.100 -0.069 0.000 1.144 41 T CB -0.359 68.430 68.868 -0.132 0.000 0.864 41 T HN 0.291 nan 8.240 nan 0.000 0.444 42 Q N 0.673 120.371 119.800 -0.169 0.000 2.046 42 Q HA 0.065 4.406 4.340 0.001 0.000 0.200 42 Q C 2.776 178.689 176.000 -0.144 0.000 0.975 42 Q CA 1.622 57.320 55.803 -0.175 0.000 0.836 42 Q CB -0.939 27.741 28.738 -0.098 0.000 0.896 42 Q HN 0.551 nan 8.270 nan 0.000 0.428 43 A N 1.094 123.865 122.820 -0.081 0.000 1.884 43 A HA -0.250 4.071 4.320 0.001 0.000 0.219 43 A C 2.313 179.869 177.584 -0.046 0.000 1.197 43 A CA 2.671 54.675 52.037 -0.054 0.000 0.637 43 A CB -0.977 17.996 19.000 -0.046 0.000 0.827 43 A HN 0.411 nan 8.150 nan 0.000 0.450 44 A N -0.561 122.249 122.820 -0.016 0.000 1.883 44 A HA -0.112 4.209 4.320 0.001 0.000 0.217 44 A C 2.193 179.715 177.584 -0.104 0.000 1.186 44 A CA 1.659 53.726 52.037 0.050 0.000 0.624 44 A CB -0.612 18.570 19.000 0.303 0.000 0.822 44 A HN 0.514 nan 8.150 nan 0.000 0.444 45 I N -0.168 120.167 120.570 -0.392 0.000 2.179 45 I HA -0.239 3.932 4.170 0.001 0.000 0.242 45 I C 1.917 177.958 176.117 -0.127 0.000 1.088 45 I CA 1.589 62.672 61.300 -0.361 0.000 1.357 45 I CB -0.308 37.386 38.000 -0.510 0.000 1.051 45 I HN 0.301 nan 8.210 nan 0.000 0.409 46 D N 0.269 120.608 120.400 -0.103 0.000 2.117 46 D HA -0.198 4.443 4.640 0.001 0.000 0.197 46 D C 2.212 178.506 176.300 -0.010 0.000 0.987 46 D CA 1.211 55.182 54.000 -0.047 0.000 0.829 46 D CB -0.319 40.456 40.800 -0.042 0.000 0.961 46 D HN 0.451 nan 8.370 nan 0.000 0.460 47 Q N 0.217 120.017 119.800 0.001 0.000 2.061 47 Q HA -0.097 4.244 4.340 0.001 0.000 0.204 47 Q C 2.493 178.524 176.000 0.052 0.000 0.984 47 Q CA 0.844 56.667 55.803 0.034 0.000 0.846 47 Q CB -0.055 28.706 28.738 0.037 0.000 0.902 47 Q HN 0.343 nan 8.270 nan 0.000 0.421 48 I N 0.803 121.408 120.570 0.057 0.000 2.286 48 I HA -0.275 3.896 4.170 0.001 0.000 0.248 48 I C 1.557 177.713 176.117 0.065 0.000 1.115 48 I CA 1.141 62.491 61.300 0.083 0.000 1.392 48 I CB -0.292 37.797 38.000 0.147 0.000 1.065 48 I HN 0.275 nan 8.210 nan 0.000 0.418 49 N N 0.441 119.165 118.700 0.040 0.000 2.270 49 N HA -0.100 4.640 4.740 0.001 0.000 0.181 49 N C 2.002 177.530 175.510 0.031 0.000 1.016 49 N CA 0.951 54.020 53.050 0.031 0.000 0.870 49 N CB -0.209 38.285 38.487 0.012 0.000 0.979 49 N HN 0.367 nan 8.380 nan 0.000 0.431 50 G N 2.370 111.190 108.800 0.032 0.000 2.433 50 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 50 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 50 G C 1.401 176.326 174.900 0.042 0.000 1.186 50 G CA 1.121 46.241 45.100 0.034 0.000 0.779 50 G HN 0.406 nan 8.290 nan 0.000 0.543 51 K N -0.109 120.326 120.400 0.059 0.000 2.097 51 K HA 0.080 4.401 4.320 0.001 0.000 0.205 51 K C 2.338 178.969 176.600 0.050 0.000 1.050 51 K CA 1.190 57.515 56.287 0.064 0.000 0.938 51 K CB -0.461 32.097 32.500 0.096 0.000 0.718 51 K HN 0.253 nan 8.250 nan 0.000 0.442 52 L N 2.273 123.525 121.223 0.048 0.000 2.083 52 L HA -0.108 4.233 4.340 0.001 0.000 0.209 52 L C 1.307 178.195 176.870 0.029 0.000 1.083 52 L CA 1.799 56.662 54.840 0.039 0.000 0.752 52 L CB -0.694 41.389 42.059 0.041 0.000 0.899 52 L HN 0.254 nan 8.230 nan 0.000 0.433 53 N N -1.142 117.574 118.700 0.026 0.000 2.270 53 N HA -0.163 4.577 4.740 0.001 0.000 0.181 53 N C 1.885 177.406 175.510 0.019 0.000 1.016 53 N CA 0.867 53.929 53.050 0.019 0.000 0.870 53 N CB -0.095 38.402 38.487 0.017 0.000 0.979 53 N HN 0.230 nan 8.380 nan 0.000 0.431 54 R N 0.682 121.196 120.500 0.023 0.000 2.075 54 R HA 0.004 4.344 4.340 0.001 0.000 0.232 54 R C 1.990 178.303 176.300 0.022 0.000 1.126 54 R CA 0.713 56.826 56.100 0.022 0.000 0.963 54 R CB -0.422 29.893 30.300 0.026 0.000 0.858 54 R HN 0.078 nan 8.270 nan 0.000 0.435 55 V N 0.031 119.960 119.914 0.025 0.000 2.871 55 V HA -0.029 4.091 4.120 0.001 0.000 0.256 55 V C 1.483 177.585 176.094 0.013 0.000 1.082 55 V CA 1.238 63.552 62.300 0.024 0.000 1.105 55 V CB -0.062 31.778 31.823 0.028 0.000 0.713 55 V HN 0.323 nan 8.190 nan 0.000 0.473 56 I N 0.359 120.936 120.570 0.011 0.000 3.684 56 I HA 0.130 4.301 4.170 0.001 0.000 0.304 56 I C 1.239 177.355 176.117 -0.003 0.000 1.278 56 I CA 0.312 61.613 61.300 0.002 0.000 1.272 56 I CB -0.072 37.931 38.000 0.006 0.000 1.029 56 I HN 0.456 nan 8.210 nan 0.000 0.458 57 E N 1.653 121.853 120.200 0.001 0.000 2.292 57 E HA 0.126 4.477 4.350 0.001 0.000 0.258 57 E C -0.266 176.329 176.600 -0.009 0.000 1.115 57 E CA -0.417 55.981 56.400 -0.002 0.000 0.929 57 E CB 0.816 30.519 29.700 0.005 0.000 1.161 57 E HN 0.061 nan 8.360 nan 0.000 0.453 58 K N 1.002 121.395 120.400 -0.011 0.000 3.619 58 K HA -0.106 4.215 4.320 0.001 0.000 0.275 58 K C -0.715 175.859 176.600 -0.043 0.000 0.993 58 K CA 0.832 57.108 56.287 -0.018 0.000 0.787 58 K CB -2.019 30.478 32.500 -0.005 0.000 1.431 58 K HN 0.760 nan 8.250 nan 0.000 0.451 59 T N 0.143 114.665 114.554 -0.054 0.000 2.870 59 T HA 0.201 4.551 4.350 0.001 0.000 0.300 59 T C 0.400 175.045 174.700 -0.092 0.000 0.989 59 T CA -0.956 61.093 62.100 -0.086 0.000 1.139 59 T CB 0.682 69.499 68.868 -0.085 0.000 0.920 59 T HN 0.350 nan 8.240 nan 0.000 0.537 60 N N 2.520 121.147 118.700 -0.123 0.000 2.472 60 N HA 0.155 4.895 4.740 0.001 0.000 0.277 60 N C -0.454 174.950 175.510 -0.176 0.000 1.081 60 N CA -0.690 52.286 53.050 -0.123 0.000 0.973 60 N CB 0.704 39.120 38.487 -0.118 0.000 1.105 60 N HN 0.691 nan 8.380 nan 0.000 0.470 61 E N 1.174 121.251 120.200 -0.206 0.000 2.331 61 E HA 0.259 4.610 4.350 0.001 0.000 0.272 61 E C -0.369 175.926 176.600 -0.508 0.000 1.036 61 E CA -0.362 55.807 56.400 -0.385 0.000 0.864 61 E CB 1.005 30.427 29.700 -0.463 0.000 1.035 61 E HN 0.397 nan 8.360 nan 0.000 0.408 62 K N 2.288 122.314 120.400 -0.623 0.000 2.427 62 K HA 0.370 4.691 4.320 0.001 0.000 0.252 62 K C -0.736 175.498 176.600 -0.610 0.000 0.931 62 K CA -0.507 55.489 56.287 -0.484 0.000 0.793 62 K CB 1.273 33.635 32.500 -0.231 0.000 1.211 62 K HN 0.325 nan 8.250 nan 0.000 0.426 63 F N 0.100 120.064 119.950 0.024 0.000 2.283 63 F HA 0.192 4.719 4.527 0.000 0.000 0.190 63 F C 0.814 176.662 175.800 0.080 0.000 1.255 63 F CA -0.188 57.839 58.000 0.045 0.000 1.215 63 F CB -0.675 38.354 39.000 0.049 0.000 1.703 63 F HN 0.522 nan 8.300 nan 0.000 0.386 64 H N 1.404 120.604 119.070 0.217 0.000 3.082 64 H HA 0.216 4.773 4.556 0.001 0.000 0.275 64 H C -0.162 175.211 175.328 0.074 0.000 1.032 64 H CA 0.255 56.367 56.048 0.108 0.000 1.477 64 H CB 0.110 29.923 29.762 0.086 0.000 1.520 64 H HN 0.303 nan 8.280 nan 0.000 0.521 65 Q N 3.549 123.246 119.800 -0.171 0.000 3.036 65 Q HA 0.418 4.759 4.340 0.001 0.000 0.195 65 Q C 0.120 175.963 176.000 -0.261 0.000 1.139 65 Q CA -0.876 54.836 55.803 -0.153 0.000 0.544 65 Q CB 0.877 29.567 28.738 -0.080 0.000 4.824 65 Q HN 0.742 nan 8.270 nan 0.000 0.325 66 I N -1.609 118.880 120.570 -0.135 0.000 2.793 66 I HA 0.540 4.710 4.170 0.001 0.000 0.313 66 I C -0.350 175.711 176.117 -0.094 0.000 0.998 66 I CA -1.042 60.202 61.300 -0.093 0.000 1.140 66 I CB 1.362 39.365 38.000 0.005 0.000 1.327 66 I HN 0.288 nan 8.210 nan 0.000 0.491 67 E N 1.778 121.938 120.200 -0.067 0.000 2.354 67 E HA 0.220 4.571 4.350 0.001 0.000 0.269 67 E C -0.467 175.997 176.600 -0.227 0.000 1.036 67 E CA 0.057 56.359 56.400 -0.163 0.000 0.876 67 E CB 1.003 30.591 29.700 -0.187 0.000 1.009 67 E HN 0.583 nan 8.360 nan 0.000 0.416 68 K N 2.394 122.607 120.400 -0.312 0.000 2.469 68 K HA 0.249 4.569 4.320 0.001 0.000 0.204 68 K C -0.635 175.751 176.600 -0.357 0.000 1.047 68 K CA 0.032 56.181 56.287 -0.229 0.000 1.072 68 K CB 0.882 33.328 32.500 -0.090 0.000 0.863 68 K HN 0.410 nan 8.250 nan 0.000 0.530 69 E N 0.335 120.114 120.200 -0.702 0.000 2.291 69 E HA 0.355 4.705 4.350 0.001 0.000 0.276 69 E C -1.445 174.687 176.600 -0.780 0.000 0.896 69 E CA -0.528 55.572 56.400 -0.499 0.000 0.774 69 E CB 1.439 30.998 29.700 -0.235 0.000 1.227 69 E HN -0.111 nan 8.360 nan 0.000 0.413 70 F N 0.297 120.253 119.950 0.010 0.000 2.598 70 F HA 0.390 4.917 4.527 0.001 0.000 0.327 70 F C 1.044 176.850 175.800 0.010 0.000 1.057 70 F CA -0.649 57.357 58.000 0.010 0.000 0.957 70 F CB 2.051 41.058 39.000 0.012 0.000 1.278 70 F HN 0.385 nan 8.300 nan 0.000 0.484 71 S N -1.331 114.475 115.700 0.175 0.000 3.009 71 S HA 0.295 4.766 4.470 0.001 0.000 0.254 71 S C -0.459 174.194 174.600 0.088 0.000 1.004 71 S CA -0.379 57.880 58.200 0.099 0.000 1.119 71 S CB 0.319 63.551 63.200 0.052 0.000 1.075 71 S HN 0.582 nan 8.310 nan 0.000 0.618 72 E N 1.096 121.363 120.200 0.111 0.000 2.390 72 E HA 0.454 4.804 4.350 0.001 0.000 0.277 72 E C -1.681 174.953 176.600 0.057 0.000 0.939 72 E CA -0.560 55.883 56.400 0.071 0.000 0.769 72 E CB 2.643 32.384 29.700 0.068 0.000 1.251 72 E HN 0.071 nan 8.360 nan 0.000 0.450 73 V N 4.017 123.946 119.914 0.026 0.000 2.364 73 V HA 0.258 4.379 4.120 0.001 0.000 0.272 73 V C 0.932 177.014 176.094 -0.019 0.000 1.036 73 V CA 0.052 62.351 62.300 -0.002 0.000 0.880 73 V CB 1.154 32.976 31.823 -0.002 0.000 0.991 73 V HN 0.644 nan 8.190 nan 0.000 0.460 74 E N 3.393 123.561 120.200 -0.054 0.000 2.372 74 E HA 0.405 4.755 4.350 0.001 0.000 0.201 74 E C 1.237 177.798 176.600 -0.065 0.000 0.938 74 E CA 0.573 56.939 56.400 -0.055 0.000 0.944 74 E CB 0.908 30.565 29.700 -0.071 0.000 0.937 74 E HN 0.966 nan 8.360 nan 0.000 0.495 75 G N 1.832 110.580 108.800 -0.085 0.000 2.513 75 G HA2 -0.350 3.610 3.960 0.001 0.000 0.227 75 G HA3 -0.350 3.610 3.960 0.001 0.000 0.227 75 G C 0.554 175.400 174.900 -0.091 0.000 1.176 75 G CA 0.114 45.169 45.100 -0.075 0.000 0.967 75 G HN 0.163 nan 8.290 nan 0.000 0.587 76 R N -0.059 120.399 120.500 -0.070 0.000 2.112 76 R HA -0.125 4.216 4.340 0.001 0.000 0.242 76 R C 2.790 179.043 176.300 -0.079 0.000 1.137 76 R CA 2.659 58.717 56.100 -0.070 0.000 0.944 76 R CB -0.501 29.767 30.300 -0.053 0.000 0.857 76 R HN 0.683 nan 8.270 nan 0.000 0.435 77 I N 0.899 121.425 120.570 -0.073 0.000 2.315 77 I HA -0.246 3.924 4.170 0.001 0.000 0.248 77 I C 2.431 178.477 176.117 -0.119 0.000 1.117 77 I CA 1.570 62.830 61.300 -0.067 0.000 1.404 77 I CB -0.275 37.702 38.000 -0.038 0.000 1.071 77 I HN 0.310 nan 8.210 nan 0.000 0.419 78 Q N 0.023 119.698 119.800 -0.209 0.000 2.167 78 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 78 Q C 1.662 177.454 176.000 -0.346 0.000 0.970 78 Q CA 1.760 57.294 55.803 -0.448 0.000 0.855 78 Q CB -0.066 28.320 28.738 -0.586 0.000 0.911 78 Q HN 0.499 nan 8.270 nan 0.000 0.438 79 D N 0.563 120.846 120.400 -0.194 0.000 2.123 79 D HA -0.179 4.462 4.640 0.001 0.000 0.196 79 D C 1.791 178.062 176.300 -0.047 0.000 0.992 79 D CA 0.835 54.769 54.000 -0.109 0.000 0.833 79 D CB -0.150 40.593 40.800 -0.095 0.000 0.954 79 D HN 0.229 nan 8.370 nan 0.000 0.455 80 L N 1.118 122.311 121.223 -0.049 0.000 2.056 80 L HA -0.091 4.250 4.340 0.001 0.000 0.207 80 L C 1.872 178.786 176.870 0.075 0.000 1.078 80 L CA 1.678 56.526 54.840 0.014 0.000 0.749 80 L CB -0.437 41.617 42.059 -0.008 0.000 0.901 80 L HN -0.043 nan 8.230 nan 0.000 0.433 81 E N -0.418 119.801 120.200 0.031 0.000 2.058 81 E HA -0.250 4.101 4.350 0.001 0.000 0.194 81 E C 2.101 178.792 176.600 0.152 0.000 0.997 81 E CA 1.615 58.079 56.400 0.106 0.000 0.801 81 E CB -0.116 29.682 29.700 0.163 0.000 0.746 81 E HN 0.492 nan 8.360 nan 0.000 0.450 82 K N -0.127 120.340 120.400 0.112 0.000 2.097 82 K HA -0.165 4.156 4.320 0.001 0.000 0.205 82 K C 2.059 178.751 176.600 0.154 0.000 1.050 82 K CA 1.055 57.434 56.287 0.153 0.000 0.938 82 K CB -0.201 32.365 32.500 0.109 0.000 0.718 82 K HN 0.199 nan 8.250 nan 0.000 0.442 83 Y N 1.403 121.715 120.300 0.020 0.000 2.200 83 Y HA -0.243 4.308 4.550 0.001 0.000 0.290 83 Y C 2.126 178.043 175.900 0.028 0.000 1.137 83 Y CA 0.937 59.047 58.100 0.017 0.000 1.163 83 Y CB 0.016 38.477 38.460 0.002 0.000 0.988 83 Y HN -0.249 nan 8.280 nan 0.000 0.518 84 V N 0.269 120.278 119.914 0.158 0.000 2.332 84 V HA -0.296 3.825 4.120 0.001 0.000 0.248 84 V C 2.204 178.308 176.094 0.017 0.000 1.055 84 V CA 2.315 64.658 62.300 0.072 0.000 1.038 84 V CB -0.578 31.304 31.823 0.099 0.000 0.651 84 V HN 0.351 nan 8.190 nan 0.000 0.450 85 E N 0.260 120.486 120.200 0.044 0.000 2.107 85 E HA -0.200 4.151 4.350 0.001 0.000 0.191 85 E C 1.800 178.403 176.600 0.005 0.000 0.982 85 E CA 1.411 57.833 56.400 0.037 0.000 0.809 85 E CB -0.319 29.417 29.700 0.060 0.000 0.756 85 E HN 0.673 nan 8.360 nan 0.000 0.459 86 D N -1.183 119.201 120.400 -0.028 0.000 2.144 86 D HA -0.132 4.508 4.640 0.001 0.000 0.200 86 D C 1.867 178.097 176.300 -0.116 0.000 0.978 86 D CA 2.145 56.111 54.000 -0.057 0.000 0.833 86 D CB -0.271 40.489 40.800 -0.066 0.000 0.961 86 D HN 0.320 nan 8.370 nan 0.000 0.470 87 T N -2.090 112.327 114.554 -0.229 0.000 2.951 87 T HA -0.113 4.238 4.350 0.001 0.000 0.268 87 T C 1.892 176.536 174.700 -0.092 0.000 1.073 87 T CA 1.089 63.050 62.100 -0.230 0.000 1.134 87 T CB -0.298 68.343 68.868 -0.378 0.000 0.884 87 T HN 0.113 nan 8.240 nan 0.000 0.479 88 K N 0.925 121.310 120.400 -0.026 0.000 2.025 88 K HA 0.022 4.342 4.320 0.001 0.000 0.207 88 K C 2.288 178.975 176.600 0.145 0.000 1.049 88 K CA 1.345 57.676 56.287 0.073 0.000 0.933 88 K CB -0.360 32.204 32.500 0.106 0.000 0.714 88 K HN 0.419 nan 8.250 nan 0.000 0.438 89 I N 1.510 122.141 120.570 0.101 0.000 2.226 89 I HA -0.274 3.897 4.170 0.001 0.000 0.245 89 I C 1.639 177.818 176.117 0.103 0.000 1.100 89 I CA 1.267 62.638 61.300 0.118 0.000 1.374 89 I CB -0.268 37.769 38.000 0.061 0.000 1.057 89 I HN 0.219 nan 8.210 nan 0.000 0.413 90 D N 0.637 121.061 120.400 0.041 0.000 2.178 90 D HA -0.087 4.553 4.640 0.001 0.000 0.202 90 D C 2.334 178.659 176.300 0.042 0.000 0.974 90 D CA 1.043 55.061 54.000 0.031 0.000 0.841 90 D CB -0.125 40.662 40.800 -0.021 0.000 0.953 90 D HN 0.278 nan 8.370 nan 0.000 0.478 91 L N -1.063 120.156 121.223 -0.007 0.000 2.056 91 L HA -0.098 4.242 4.340 0.001 0.000 0.207 91 L C 2.248 179.057 176.870 -0.101 0.000 1.078 91 L CA 0.905 55.698 54.840 -0.079 0.000 0.749 91 L CB -0.262 41.688 42.059 -0.182 0.000 0.901 91 L HN 0.133 nan 8.230 nan 0.000 0.433 92 W N -0.359 120.963 121.300 0.037 0.000 2.402 92 W HA -0.151 4.510 4.660 0.002 0.000 0.286 92 W C 2.801 179.336 176.519 0.027 0.000 1.221 92 W CA 0.989 58.350 57.345 0.026 0.000 1.257 92 W CB -0.089 29.373 29.460 0.004 0.000 1.120 92 W HN 0.011 nan 8.180 nan 0.000 0.551 93 S N -0.846 114.991 115.700 0.227 0.000 2.383 93 S HA -0.261 4.210 4.470 0.001 0.000 0.227 93 S C 1.428 176.097 174.600 0.115 0.000 1.026 93 S CA 1.331 59.621 58.200 0.150 0.000 0.981 93 S CB -0.778 62.490 63.200 0.112 0.000 0.818 93 S HN 0.434 nan 8.310 nan 0.000 0.472 94 Y N 3.116 123.420 120.300 0.008 0.000 2.145 94 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 94 Y C 2.043 177.930 175.900 -0.020 0.000 1.145 94 Y CA 1.688 59.776 58.100 -0.021 0.000 1.148 94 Y CB -0.367 38.059 38.460 -0.057 0.000 0.981 94 Y HN 0.186 nan 8.280 nan 0.000 0.507 95 N N 0.723 119.361 118.700 -0.103 0.000 2.069 95 N HA -0.207 4.533 4.740 0.001 0.000 0.191 95 N C 1.961 177.425 175.510 -0.078 0.000 1.031 95 N CA 1.658 54.609 53.050 -0.165 0.000 0.852 95 N CB -0.920 37.486 38.487 -0.136 0.000 1.018 95 N HN 0.547 nan 8.380 nan 0.000 0.423 96 A N 0.641 123.488 122.820 0.045 0.000 1.933 96 A HA -0.153 4.168 4.320 0.001 0.000 0.218 96 A C 2.231 179.795 177.584 -0.034 0.000 1.175 96 A CA 1.747 53.809 52.037 0.043 0.000 0.628 96 A CB -0.506 18.541 19.000 0.078 0.000 0.814 96 A HN 0.350 nan 8.150 nan 0.000 0.444 97 E N -0.376 119.778 120.200 -0.077 0.000 2.072 97 E HA -0.133 4.217 4.350 0.001 0.000 0.190 97 E C 1.800 178.309 176.600 -0.152 0.000 0.982 97 E CA 1.208 57.553 56.400 -0.092 0.000 0.803 97 E CB -0.328 29.330 29.700 -0.070 0.000 0.755 97 E HN 0.409 nan 8.360 nan 0.000 0.453 98 L N 0.179 121.220 121.223 -0.302 0.000 2.093 98 L HA -0.022 4.318 4.340 0.001 0.000 0.208 98 L C 2.124 178.899 176.870 -0.158 0.000 1.085 98 L CA 1.407 56.074 54.840 -0.289 0.000 0.755 98 L CB -0.639 41.121 42.059 -0.499 0.000 0.904 98 L HN 0.362 nan 8.230 nan 0.000 0.435 99 L N -0.557 120.590 121.223 -0.126 0.000 1.994 99 L HA -0.132 4.209 4.340 0.001 0.000 0.208 99 L C 2.573 179.424 176.870 -0.031 0.000 1.071 99 L CA 2.311 57.117 54.840 -0.057 0.000 0.745 99 L CB -0.853 41.195 42.059 -0.019 0.000 0.892 99 L HN 0.302 nan 8.230 nan 0.000 0.431 100 V N -2.070 117.829 119.914 -0.026 0.000 2.626 100 V HA -0.053 4.068 4.120 0.001 0.000 0.252 100 V C 2.417 178.505 176.094 -0.009 0.000 1.067 100 V CA 1.371 63.666 62.300 -0.008 0.000 1.081 100 V CB -1.561 30.259 31.823 -0.006 0.000 0.686 100 V HN 0.471 nan 8.190 nan 0.000 0.468 101 A N 0.649 123.453 122.820 -0.026 0.000 1.855 101 A HA -0.082 4.239 4.320 0.001 0.000 0.215 101 A C 2.149 179.730 177.584 -0.004 0.000 1.191 101 A CA 2.096 54.122 52.037 -0.019 0.000 0.613 101 A CB -0.858 18.122 19.000 -0.034 0.000 0.829 101 A HN 0.519 nan 8.150 nan 0.000 0.442 102 L N 0.032 121.247 121.223 -0.014 0.000 1.990 102 L HA -0.223 4.117 4.340 0.001 0.000 0.213 102 L C 2.537 179.429 176.870 0.037 0.000 1.072 102 L CA 2.245 57.084 54.840 -0.001 0.000 0.755 102 L CB -0.652 41.392 42.059 -0.026 0.000 0.889 102 L HN 0.411 nan 8.230 nan 0.000 0.432 103 E N -0.474 119.749 120.200 0.038 0.000 2.038 103 E HA -0.218 4.132 4.350 0.001 0.000 0.195 103 E C 2.014 178.672 176.600 0.097 0.000 1.000 103 E CA 1.391 57.840 56.400 0.082 0.000 0.803 103 E CB -0.504 29.230 29.700 0.057 0.000 0.750 103 E HN 0.532 nan 8.360 nan 0.000 0.448 104 N N 0.955 119.685 118.700 0.051 0.000 2.149 104 N HA -0.185 4.556 4.740 0.001 0.000 0.188 104 N C 1.855 177.387 175.510 0.037 0.000 1.019 104 N CA 1.119 54.188 53.050 0.033 0.000 0.857 104 N CB -0.404 38.090 38.487 0.011 0.000 0.997 104 N HN 0.162 nan 8.380 nan 0.000 0.426 105 Q N 0.424 120.253 119.800 0.048 0.000 2.050 105 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 105 Q C 2.036 178.090 176.000 0.089 0.000 0.980 105 Q CA 1.579 57.413 55.803 0.051 0.000 0.840 105 Q CB -0.542 28.224 28.738 0.046 0.000 0.898 105 Q HN 0.601 nan 8.270 nan 0.000 0.424 106 H N -1.365 117.718 119.070 0.023 0.000 2.423 106 H HA -0.054 4.503 4.556 0.001 0.000 0.297 106 H C 1.234 176.594 175.328 0.053 0.000 1.075 106 H CA 1.628 57.700 56.048 0.039 0.000 1.342 106 H CB 0.372 30.154 29.762 0.035 0.000 1.395 106 H HN 0.352 nan 8.280 nan 0.000 0.530 107 T N 1.144 115.670 114.554 -0.046 0.000 2.777 107 T HA -0.069 4.282 4.350 0.001 0.000 0.266 107 T C 2.235 176.902 174.700 -0.055 0.000 1.040 107 T CA 1.176 63.225 62.100 -0.086 0.000 1.141 107 T CB -0.118 68.750 68.868 -0.000 0.000 0.868 107 T HN 0.288 nan 8.240 nan 0.000 0.444 108 I N 1.241 121.798 120.570 -0.022 0.000 2.286 108 I HA -0.156 4.014 4.170 0.001 0.000 0.248 108 I C 2.195 178.321 176.117 0.016 0.000 1.115 108 I CA 1.112 62.407 61.300 -0.010 0.000 1.392 108 I CB -0.250 37.744 38.000 -0.009 0.000 1.065 108 I HN 0.133 nan 8.210 nan 0.000 0.418 109 D N 0.520 120.934 120.400 0.023 0.000 2.162 109 D HA -0.106 4.535 4.640 0.001 0.000 0.203 109 D C 2.156 178.516 176.300 0.099 0.000 0.967 109 D CA 0.843 54.906 54.000 0.105 0.000 0.840 109 D CB -0.094 40.783 40.800 0.129 0.000 0.972 109 D HN 0.302 nan 8.370 nan 0.000 0.482 110 L N 1.106 122.292 121.223 -0.063 0.000 1.994 110 L HA -0.191 4.149 4.340 0.001 0.000 0.208 110 L C 2.425 179.293 176.870 -0.003 0.000 1.071 110 L CA 2.074 56.857 54.840 -0.094 0.000 0.745 110 L CB -0.660 41.230 42.059 -0.282 0.000 0.892 110 L HN 0.095 nan 8.230 nan 0.000 0.431 111 T N -3.231 111.359 114.554 0.059 0.000 2.821 111 T HA -0.080 4.270 4.350 0.001 0.000 0.267 111 T C 1.895 176.684 174.700 0.147 0.000 1.046 111 T CA 0.838 63.053 62.100 0.191 0.000 1.139 111 T CB -1.254 67.722 68.868 0.181 0.000 0.871 111 T HN 0.479 nan 8.240 nan 0.000 0.454 112 G N 0.856 109.702 108.800 0.076 0.000 2.422 112 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 112 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 112 G C 1.861 176.727 174.900 -0.056 0.000 1.146 112 G CA 1.082 46.214 45.100 0.053 0.000 0.769 112 G HN 0.586 nan 8.290 nan 0.000 0.547 113 S N 0.229 115.837 115.700 -0.153 0.000 2.356 113 S HA -0.111 4.359 4.470 0.001 0.000 0.223 113 S C 2.293 176.659 174.600 -0.390 0.000 1.032 113 S CA 1.705 59.586 58.200 -0.531 0.000 1.005 113 S CB -0.290 62.644 63.200 -0.443 0.000 0.867 113 S HN 0.332 nan 8.310 nan 0.000 0.449 114 E N 0.752 120.777 120.200 -0.292 0.000 2.118 114 E HA -0.159 4.192 4.350 0.001 0.000 0.195 114 E C 1.912 178.149 176.600 -0.606 0.000 0.992 114 E CA 1.159 57.307 56.400 -0.420 0.000 0.804 114 E CB -0.535 28.908 29.700 -0.429 0.000 0.741 114 E HN 0.579 nan 8.360 nan 0.000 0.458 115 M N 1.431 120.719 119.600 -0.520 0.000 2.059 115 M HA -0.189 4.292 4.480 0.001 0.000 0.259 115 M C 1.822 178.020 176.300 -0.170 0.000 1.072 115 M CA 1.929 57.010 55.300 -0.366 0.000 1.117 115 M CB -0.563 31.955 32.600 -0.137 0.000 1.320 115 M HN 0.007 nan 8.290 nan 0.000 0.408 116 N N -0.532 118.092 118.700 -0.126 0.000 2.166 116 N HA -0.154 4.587 4.740 0.001 0.000 0.186 116 N C 1.499 177.030 175.510 0.036 0.000 1.019 116 N CA 1.576 54.644 53.050 0.031 0.000 0.856 116 N CB -0.029 38.446 38.487 -0.020 0.000 0.993 116 N HN 0.423 nan 8.380 nan 0.000 0.426 117 K N 0.101 120.431 120.400 -0.117 0.000 2.057 117 K HA -0.085 4.235 4.320 0.001 0.000 0.207 117 K C 1.941 178.528 176.600 -0.021 0.000 1.049 117 K CA 0.934 57.172 56.287 -0.082 0.000 0.931 117 K CB -0.271 32.135 32.500 -0.156 0.000 0.714 117 K HN 0.223 nan 8.250 nan 0.000 0.440 118 L N 0.175 121.355 121.223 -0.072 0.000 2.042 118 L HA -0.204 4.137 4.340 0.001 0.000 0.210 118 L C 2.232 179.155 176.870 0.088 0.000 1.076 118 L CA 1.241 56.060 54.840 -0.035 0.000 0.749 118 L CB -0.203 41.771 42.059 -0.142 0.000 0.893 118 L HN 0.165 nan 8.230 nan 0.000 0.432 119 F N 0.833 120.816 119.950 0.055 0.000 2.051 119 F HA -0.266 4.261 4.527 0.001 0.000 0.296 119 F C 2.614 178.548 175.800 0.224 0.000 1.122 119 F CA 1.753 59.873 58.000 0.200 0.000 1.201 119 F CB -0.149 39.000 39.000 0.248 0.000 0.978 119 F HN 0.033 nan 8.300 nan 0.000 0.472 120 E N 0.600 121.024 120.200 0.373 0.000 2.130 120 E HA -0.288 4.062 4.350 0.001 0.000 0.196 120 E C 2.165 178.812 176.600 0.079 0.000 0.998 120 E CA 1.419 57.959 56.400 0.233 0.000 0.806 120 E CB -0.445 29.362 29.700 0.178 0.000 0.738 120 E HN 0.484 nan 8.360 nan 0.000 0.459 121 K N 0.213 120.643 120.400 0.049 0.000 2.025 121 K HA -0.093 4.227 4.320 0.001 0.000 0.207 121 K C 2.125 178.698 176.600 -0.044 0.000 1.049 121 K CA 1.664 57.956 56.287 0.008 0.000 0.933 121 K CB -0.044 32.468 32.500 0.020 0.000 0.714 121 K HN -0.032 nan 8.250 nan 0.000 0.438 122 T N 1.031 115.550 114.554 -0.058 0.000 2.788 122 T HA -0.159 4.192 4.350 0.001 0.000 0.268 122 T C 1.777 176.197 174.700 -0.468 0.000 1.044 122 T CA 1.418 63.407 62.100 -0.185 0.000 1.139 122 T CB -0.210 68.637 68.868 -0.034 0.000 0.867 122 T HN 0.344 nan 8.240 nan 0.000 0.454 123 R N 0.968 121.231 120.500 -0.396 0.000 2.080 123 R HA -0.091 4.249 4.340 0.001 0.000 0.236 123 R C 2.533 178.695 176.300 -0.230 0.000 1.137 123 R CA 1.589 57.468 56.100 -0.367 0.000 0.943 123 R CB -0.151 30.186 30.300 0.062 0.000 0.846 123 R HN 0.249 nan 8.270 nan 0.000 0.431 124 R N 0.126 120.560 120.500 -0.111 0.000 2.105 124 R HA -0.181 4.160 4.340 0.001 0.000 0.239 124 R C 2.507 178.751 176.300 -0.092 0.000 1.135 124 R CA 1.993 58.048 56.100 -0.075 0.000 0.967 124 R CB -0.209 30.070 30.300 -0.035 0.000 0.861 124 R HN 0.430 nan 8.270 nan 0.000 0.442 125 Q N 0.635 120.372 119.800 -0.106 0.000 2.084 125 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 125 Q C 1.689 177.692 176.000 0.005 0.000 0.978 125 Q CA 1.301 57.082 55.803 -0.037 0.000 0.844 125 Q CB 0.015 28.716 28.738 -0.062 0.000 0.898 125 Q HN 0.346 nan 8.270 nan 0.000 0.426 126 L N 0.212 121.318 121.223 -0.196 0.000 2.551 126 L HA -0.076 4.265 4.340 0.001 0.000 0.228 126 L C 1.571 178.456 176.870 0.025 0.000 1.153 126 L CA 0.119 54.854 54.840 -0.174 0.000 0.851 126 L CB -0.392 41.391 42.059 -0.461 0.000 0.959 126 L HN 0.281 nan 8.230 nan 0.000 0.451 127 R N 0.396 120.869 120.500 -0.044 0.000 3.546 127 R HA -0.341 4.000 4.340 0.001 0.000 0.564 127 R C 1.284 177.597 176.300 0.023 0.000 0.241 127 R CA 2.344 58.400 56.100 -0.074 0.000 1.740 127 R CB -0.839 29.271 30.300 -0.317 0.000 0.853 127 R HN 0.142 nan 8.270 nan 0.000 0.621 128 E N 0.903 121.160 120.200 0.096 0.000 2.437 128 E HA 0.069 4.419 4.350 0.001 0.000 0.189 128 E C 0.396 177.049 176.600 0.088 0.000 1.054 128 E CA 0.274 56.730 56.400 0.093 0.000 0.874 128 E CB -0.071 29.700 29.700 0.120 0.000 1.011 128 E HN 0.288 nan 8.360 nan 0.000 0.474 129 N N -0.183 118.611 118.700 0.156 0.000 2.280 129 N HA 0.205 4.946 4.740 0.001 0.000 0.192 129 N C -0.460 175.166 175.510 0.194 0.000 1.109 129 N CA 0.294 53.473 53.050 0.215 0.000 0.855 129 N CB 1.064 39.780 38.487 0.381 0.000 0.974 129 N HN 0.059 nan 8.380 nan 0.000 0.482 130 A N -0.131 122.771 122.820 0.137 0.000 2.556 130 A HA 0.660 4.980 4.320 0.001 0.000 0.294 130 A C -1.128 176.607 177.584 0.251 0.000 1.091 130 A CA -0.648 51.502 52.037 0.188 0.000 0.704 130 A CB 1.880 20.878 19.000 -0.004 0.000 1.300 130 A HN 0.034 nan 8.150 nan 0.000 0.406 131 E N 0.490 120.907 120.200 0.362 0.000 2.238 131 E HA 0.333 4.683 4.350 0.001 0.000 0.267 131 E C -1.025 175.772 176.600 0.329 0.000 0.887 131 E CA -0.645 55.949 56.400 0.323 0.000 0.769 131 E CB 2.350 32.259 29.700 0.350 0.000 1.187 131 E HN 0.680 nan 8.360 nan 0.000 0.416 132 E N 3.663 124.022 120.200 0.264 0.000 2.257 132 E HA 0.033 4.383 4.350 0.001 0.000 0.278 132 E C 0.580 177.207 176.600 0.045 0.000 1.049 132 E CA -0.199 56.255 56.400 0.091 0.000 0.876 132 E CB 0.536 30.284 29.700 0.080 0.000 1.035 132 E HN 0.487 nan 8.360 nan 0.000 0.419 133 M N 2.710 122.312 119.600 0.005 0.000 2.530 133 M HA 0.248 4.729 4.480 0.001 0.000 0.231 133 M C 0.886 177.181 176.300 -0.008 0.000 1.180 133 M CA 0.499 55.810 55.300 0.020 0.000 0.985 133 M CB -0.225 32.393 32.600 0.030 0.000 1.623 133 M HN 0.695 nan 8.290 nan 0.000 0.475 134 G N 3.324 112.089 108.800 -0.057 0.000 2.166 134 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 134 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 134 G C 0.090 174.968 174.900 -0.038 0.000 0.986 134 G CA 0.742 45.779 45.100 -0.106 0.000 0.683 134 G HN 0.777 nan 8.290 nan 0.000 0.527 135 N N -0.567 118.148 118.700 0.026 0.000 2.291 135 N HA 0.415 5.155 4.740 0.001 0.000 0.244 135 N C 1.395 177.006 175.510 0.169 0.000 1.216 135 N CA 0.411 53.520 53.050 0.098 0.000 0.879 135 N CB 0.112 38.642 38.487 0.072 0.000 1.167 135 N HN 1.456 nan 8.380 nan 0.000 0.515 136 G N -0.304 108.630 108.800 0.223 0.000 2.179 136 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 136 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 136 G C -0.113 174.955 174.900 0.280 0.000 0.977 136 G CA 0.344 45.660 45.100 0.360 0.000 0.641 136 G HN 0.500 nan 8.290 nan 0.000 0.533 137 C N 0.390 119.755 119.300 0.109 0.000 2.376 137 C HA 0.790 5.250 4.460 0.001 0.000 0.335 137 C C 0.198 175.120 174.990 -0.112 0.000 1.229 137 C CA -1.018 58.038 59.018 0.063 0.000 1.867 137 C CB 0.438 28.238 27.740 0.099 0.000 2.319 137 C HN 0.277 nan 8.230 nan 0.000 0.515 138 F N 1.572 121.578 119.950 0.093 0.000 2.421 138 F HA 0.412 4.940 4.527 0.001 0.000 0.337 138 F C 0.572 176.349 175.800 -0.040 0.000 1.105 138 F CA -0.466 57.544 58.000 0.018 0.000 1.049 138 F CB 0.974 39.938 39.000 -0.061 0.000 1.139 138 F HN 0.455 nan 8.300 nan 0.000 0.479 139 K N 4.734 125.200 120.400 0.111 0.000 2.285 139 K HA 0.434 4.754 4.320 0.001 0.000 0.286 139 K C -0.796 175.700 176.600 -0.174 0.000 1.072 139 K CA -0.267 55.952 56.287 -0.113 0.000 0.913 139 K CB 0.382 32.717 32.500 -0.275 0.000 1.067 139 K HN 0.627 nan 8.250 nan 0.000 0.479 140 I N 5.505 125.934 120.570 -0.235 0.000 2.337 140 I HA 0.040 4.211 4.170 0.001 0.000 0.291 140 I C -0.174 175.728 176.117 -0.359 0.000 1.046 140 I CA -0.525 60.605 61.300 -0.283 0.000 1.324 140 I CB 0.537 38.294 38.000 -0.404 0.000 1.409 140 I HN 0.681 nan 8.210 nan 0.000 0.494 141 Y N 5.844 126.056 120.300 -0.146 0.000 2.706 141 Y HA 0.065 4.616 4.550 0.001 0.000 0.362 141 Y C 0.396 176.293 175.900 -0.006 0.000 1.107 141 Y CA -0.258 57.798 58.100 -0.074 0.000 1.477 141 Y CB -0.849 37.580 38.460 -0.052 0.000 1.326 141 Y HN 0.644 nan 8.280 nan 0.000 0.499 142 H N -3.193 115.895 119.070 0.031 0.000 2.981 142 H HA 0.316 4.872 4.556 0.001 0.000 0.327 142 H C -1.160 174.156 175.328 -0.020 0.000 1.342 142 H CA -1.733 54.336 56.048 0.036 0.000 1.123 142 H CB 0.727 30.530 29.762 0.069 0.000 1.851 142 H HN -0.232 nan 8.280 nan 0.000 0.531 143 K N 1.496 122.027 120.400 0.219 0.000 2.382 143 K HA 0.208 4.528 4.320 0.001 0.000 0.286 143 K C -1.130 175.558 176.600 0.147 0.000 1.062 143 K CA -0.019 56.341 56.287 0.122 0.000 1.000 143 K CB -0.263 32.320 32.500 0.139 0.000 0.954 143 K HN 0.656 nan 8.250 nan 0.000 0.470 144 c N 6.652 125.224 118.600 -0.046 0.000 2.437 144 c HA 0.274 4.845 4.570 0.001 0.000 0.307 144 c C -0.284 173.779 174.090 -0.046 0.000 1.093 144 c CA -0.906 55.379 56.329 -0.073 0.000 1.463 144 c CB -0.915 41.413 42.510 -0.302 0.000 1.926 144 c HN 0.934 nan 8.230 nan 0.000 0.420 145 D N 3.314 123.724 120.400 0.017 0.000 2.380 145 D HA 0.137 4.778 4.640 0.001 0.000 0.254 145 D C 1.028 177.312 176.300 -0.027 0.000 1.288 145 D CA -0.349 53.659 54.000 0.013 0.000 1.008 145 D CB 0.660 41.484 40.800 0.041 0.000 1.099 145 D HN 0.326 nan 8.370 nan 0.000 0.537 146 N N -0.750 117.947 118.700 -0.005 0.000 2.272 146 N HA -0.135 4.606 4.740 0.001 0.000 0.185 146 N C 1.602 177.079 175.510 -0.055 0.000 1.014 146 N CA 1.321 54.351 53.050 -0.034 0.000 0.870 146 N CB -0.567 37.941 38.487 0.035 0.000 0.975 146 N HN 0.585 nan 8.380 nan 0.000 0.433 147 A N -0.179 122.634 122.820 -0.012 0.000 1.970 147 A HA -0.069 4.252 4.320 0.001 0.000 0.216 147 A C 2.608 180.198 177.584 0.009 0.000 1.170 147 A CA 0.970 53.008 52.037 0.000 0.000 0.645 147 A CB -0.983 18.032 19.000 0.025 0.000 0.816 147 A HN 0.477 nan 8.150 nan 0.000 0.447 148 c N -0.140 118.477 118.600 0.027 0.000 2.432 148 c HA -0.078 4.492 4.570 0.001 0.000 0.277 148 c C 2.424 176.483 174.090 -0.053 0.000 1.249 148 c CA 1.176 57.547 56.329 0.070 0.000 1.725 148 c CB -1.087 41.470 42.510 0.078 0.000 2.028 148 c HN 0.552 nan 8.230 nan 0.000 0.477 149 I N 1.080 121.533 120.570 -0.196 0.000 2.208 149 I HA -0.115 4.056 4.170 0.001 0.000 0.245 149 I C 2.703 178.649 176.117 -0.284 0.000 1.097 149 I CA 1.567 62.654 61.300 -0.356 0.000 1.363 149 I CB -1.550 36.032 38.000 -0.696 0.000 1.051 149 I HN 0.478 nan 8.210 nan 0.000 0.413 150 E N 1.073 121.168 120.200 -0.176 0.000 2.110 150 E HA -0.168 4.183 4.350 0.001 0.000 0.193 150 E C 2.329 178.876 176.600 -0.088 0.000 0.988 150 E CA 1.684 58.014 56.400 -0.115 0.000 0.804 150 E CB 0.049 29.719 29.700 -0.051 0.000 0.745 150 E HN 0.580 nan 8.360 nan 0.000 0.458 151 S N -0.278 115.401 115.700 -0.034 0.000 2.436 151 S HA -0.004 4.467 4.470 0.001 0.000 0.228 151 S C 2.200 176.808 174.600 0.013 0.000 1.014 151 S CA 0.439 58.654 58.200 0.025 0.000 0.950 151 S CB -0.377 62.886 63.200 0.106 0.000 0.784 151 S HN 0.189 nan 8.310 nan 0.000 0.504 152 I N 1.731 122.248 120.570 -0.090 0.000 2.252 152 I HA -0.112 4.059 4.170 0.001 0.000 0.245 152 I C 2.973 178.921 176.117 -0.283 0.000 1.102 152 I CA 1.071 62.236 61.300 -0.225 0.000 1.385 152 I CB -0.306 37.423 38.000 -0.451 0.000 1.064 152 I HN 0.234 nan 8.210 nan 0.000 0.414 153 R N 1.393 121.652 120.500 -0.403 0.000 2.115 153 R HA -0.127 4.214 4.340 0.001 0.000 0.230 153 R C 1.273 177.497 176.300 -0.127 0.000 1.111 153 R CA 1.537 57.361 56.100 -0.459 0.000 0.976 153 R CB -0.498 29.518 30.300 -0.473 0.000 0.870 153 R HN 0.516 nan 8.270 nan 0.000 0.445 154 N N -0.576 118.081 118.700 -0.071 0.000 2.251 154 N HA 0.058 4.799 4.740 0.001 0.000 0.217 154 N C 0.637 176.154 175.510 0.011 0.000 1.124 154 N CA 0.513 53.560 53.050 -0.006 0.000 0.843 154 N CB 0.763 39.250 38.487 0.000 0.000 1.024 154 N HN 0.202 nan 8.380 nan 0.000 0.501 155 G N -0.054 108.750 108.800 0.007 0.000 2.179 155 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 155 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 155 G C 0.615 175.544 174.900 0.049 0.000 1.010 155 G CA 0.910 46.028 45.100 0.031 0.000 0.736 155 G HN 0.724 nan 8.290 nan 0.000 0.513 156 T N -3.211 111.378 114.554 0.059 0.000 3.085 156 T HA 0.365 4.715 4.350 0.001 0.000 0.264 156 T C 0.761 175.518 174.700 0.094 0.000 1.019 156 T CA 0.092 62.227 62.100 0.059 0.000 0.910 156 T CB 0.190 69.078 68.868 0.033 0.000 1.059 156 T HN 0.773 nan 8.240 nan 0.000 0.542 157 Y N 3.168 123.473 120.300 0.008 0.000 2.677 157 Y HA 0.252 4.802 4.550 0.001 0.000 0.335 157 Y C 0.030 175.982 175.900 0.086 0.000 1.162 157 Y CA -0.679 57.449 58.100 0.047 0.000 1.483 157 Y CB 0.143 38.608 38.460 0.010 0.000 1.209 157 Y HN 0.104 nan 8.280 nan 0.000 0.528 158 D N 5.196 125.399 120.400 -0.328 0.000 2.316 158 D HA 0.006 4.647 4.640 0.001 0.000 0.245 158 D C 0.815 176.793 176.300 -0.535 0.000 1.171 158 D CA -0.142 53.678 54.000 -0.299 0.000 0.856 158 D CB 0.490 41.141 40.800 -0.248 0.000 1.090 158 D HN 0.918 nan 8.370 nan 0.000 0.476 159 H N 1.975 120.839 119.070 -0.344 0.000 2.462 159 H HA 0.022 4.578 4.556 0.001 0.000 0.292 159 H C 1.006 176.273 175.328 -0.101 0.000 1.049 159 H CA 0.865 56.804 56.048 -0.183 0.000 1.334 159 H CB 0.327 30.146 29.762 0.095 0.000 1.404 159 H HN 0.285 nan 8.280 nan 0.000 0.544 160 D N 0.885 120.710 120.400 -0.958 0.000 2.144 160 D HA -0.129 4.511 4.640 0.001 0.000 0.199 160 D C 2.225 178.261 176.300 -0.440 0.000 0.984 160 D CA 1.331 54.910 54.000 -0.702 0.000 0.834 160 D CB 0.110 40.615 40.800 -0.491 0.000 0.955 160 D HN 0.336 nan 8.370 nan 0.000 0.465 161 V N 0.308 119.922 119.914 -0.500 0.000 2.439 161 V HA -0.262 3.859 4.120 0.001 0.000 0.253 161 V C 1.331 176.971 176.094 -0.757 0.000 1.074 161 V CA 1.668 63.570 62.300 -0.664 0.000 1.076 161 V CB -0.547 30.730 31.823 -0.910 0.000 0.664 161 V HN 0.312 nan 8.190 nan 0.000 0.461 162 Y N -2.085 117.993 120.300 -0.371 0.000 2.588 162 Y HA 0.330 4.880 4.550 0.001 0.000 0.247 162 Y C 2.015 177.793 175.900 -0.204 0.000 1.157 162 Y CA -0.399 57.469 58.100 -0.387 0.000 1.215 162 Y CB -0.153 37.773 38.460 -0.890 0.000 1.245 162 Y HN -0.030 nan 8.280 nan 0.000 0.534 163 R N 1.254 121.731 120.500 -0.038 0.000 2.094 163 R HA -0.185 4.155 4.340 0.001 0.000 0.239 163 R C 1.394 177.713 176.300 0.032 0.000 1.137 163 R CA 2.441 58.554 56.100 0.020 0.000 0.943 163 R CB -0.159 30.113 30.300 -0.046 0.000 0.850 163 R HN 0.305 nan 8.270 nan 0.000 0.433 164 D N -0.140 120.257 120.400 -0.004 0.000 2.097 164 D HA -0.210 4.430 4.640 0.001 0.000 0.195 164 D C 1.717 178.039 176.300 0.037 0.000 0.989 164 D CA 1.330 55.338 54.000 0.013 0.000 0.827 164 D CB -0.157 40.637 40.800 -0.010 0.000 0.966 164 D HN 0.452 nan 8.370 nan 0.000 0.456 165 E N 0.914 121.141 120.200 0.045 0.000 2.023 165 E HA -0.206 4.145 4.350 0.001 0.000 0.196 165 E C 2.079 178.749 176.600 0.117 0.000 1.003 165 E CA 1.234 57.685 56.400 0.085 0.000 0.809 165 E CB -0.016 29.755 29.700 0.117 0.000 0.755 165 E HN 0.129 nan 8.360 nan 0.000 0.449 166 A N 1.126 124.041 122.820 0.158 0.000 1.849 166 A HA -0.225 4.096 4.320 0.001 0.000 0.217 166 A C 2.201 179.803 177.584 0.029 0.000 1.202 166 A CA 1.680 53.824 52.037 0.179 0.000 0.629 166 A CB -1.079 18.070 19.000 0.248 0.000 0.834 166 A HN 0.380 nan 8.150 nan 0.000 0.447 167 L N 1.140 122.362 121.223 -0.001 0.000 2.051 167 L HA -0.259 4.082 4.340 0.001 0.000 0.214 167 L C 2.360 179.208 176.870 -0.036 0.000 1.076 167 L CA 2.458 57.259 54.840 -0.065 0.000 0.758 167 L CB -0.942 41.145 42.059 0.048 0.000 0.890 167 L HN 0.708 nan 8.230 nan 0.000 0.433 168 N N 0.300 119.015 118.700 0.026 0.000 2.039 168 N HA -0.245 4.496 4.740 0.001 0.000 0.193 168 N C 1.327 176.854 175.510 0.029 0.000 1.044 168 N CA 1.814 54.892 53.050 0.047 0.000 0.847 168 N CB -0.266 38.252 38.487 0.052 0.000 1.030 168 N HN 0.674 nan 8.380 nan 0.000 0.422 169 N N -0.134 118.584 118.700 0.031 0.000 2.383 169 N HA -0.013 4.727 4.740 0.001 0.000 0.192 169 N C 1.624 177.126 175.510 -0.014 0.000 1.141 169 N CA -0.077 53.003 53.050 0.050 0.000 0.851 169 N CB 0.136 38.684 38.487 0.102 0.000 0.976 169 N HN 0.243 nan 8.380 nan 0.000 0.465 170 R N -0.489 119.868 120.500 -0.237 0.000 2.075 170 R HA 0.145 4.486 4.340 0.001 0.000 0.220 170 R C 0.063 176.069 176.300 -0.491 0.000 1.118 170 R CA 0.781 56.451 56.100 -0.717 0.000 0.986 170 R CB 0.015 29.675 30.300 -1.067 0.000 0.884 170 R HN 0.208 nan 8.270 nan 0.000 0.439 171 F N 2.052 121.928 119.950 -0.123 0.000 2.730 171 F HA 0.192 4.720 4.527 0.001 0.000 0.295 171 F C -0.179 175.602 175.800 -0.030 0.000 1.143 171 F CA -0.639 57.317 58.000 -0.073 0.000 1.367 171 F CB 0.181 39.149 39.000 -0.054 0.000 0.970 171 F HN 0.084 nan 8.300 nan 0.000 0.514 172 Q N 1.473 121.340 119.800 0.112 0.000 2.641 172 Q HA 0.177 4.518 4.340 0.001 0.000 0.225 172 Q C -0.196 175.853 176.000 0.081 0.000 1.309 172 Q CA 0.173 56.029 55.803 0.089 0.000 0.935 172 Q CB -0.738 28.040 28.738 0.066 0.000 1.557 172 Q HN 0.559 nan 8.270 nan 0.000 0.563 173 I N 0.770 121.390 120.570 0.083 0.000 2.577 173 I HA 0.184 4.355 4.170 0.001 0.000 0.299 173 I C -0.071 176.074 176.117 0.046 0.000 1.157 173 I CA 0.117 61.455 61.300 0.062 0.000 1.418 173 I CB -0.444 37.582 38.000 0.044 0.000 1.467 173 I HN 0.546 nan 8.210 nan 0.000 0.624 174 K N 4.793 125.220 120.400 0.046 0.000 2.800 174 K HA 0.512 4.833 4.320 0.001 0.000 0.275 174 K C -0.734 175.889 176.600 0.038 0.000 1.294 174 K CA -0.270 56.040 56.287 0.038 0.000 1.014 174 K CB 0.959 33.482 32.500 0.038 0.000 1.380 174 K HN 0.833 nan 8.250 nan 0.000 0.543 175 G N 0.000 108.821 108.800 0.035 0.000 5.446 175 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 175 G CA 0.000 45.120 45.100 0.033 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925