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 1hgh_1_D 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 0.001 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 L N 0.191 121.378 121.223 -0.059 0.000 2.191 2 L HA -0.263 nan 4.340 nan 0.000 0.212 2 L C 1.212 177.753 176.870 -0.549 0.000 1.103 2 L CA 2.566 57.206 54.840 -0.334 0.000 0.769 2 L CB 0.378 42.114 42.059 -0.540 0.000 0.908 2 L HN 0.054 8.638 8.230 0.025 -0.339 0.438 3 F N -4.775 115.180 119.950 0.009 0.000 2.714 3 F HA 0.082 nan 4.527 nan 0.000 0.294 3 F C 0.951 176.775 175.800 0.040 0.000 1.120 3 F CA -0.518 57.499 58.000 0.029 0.000 1.398 3 F CB 0.671 39.689 39.000 0.030 0.000 1.120 3 F HN -0.453 8.247 8.300 0.282 -0.230 0.589 4 G N -1.457 107.408 108.800 0.107 0.000 2.198 4 G HA2 -0.428 nan 3.960 nan 0.000 0.260 4 G HA3 -0.428 nan 3.960 nan 0.000 0.260 4 G C -0.735 174.154 174.900 -0.018 0.000 1.025 4 G CA 0.380 45.513 45.100 0.056 0.000 0.769 4 G HN -0.125 8.500 8.290 0.102 -0.273 0.507 5 A N 0.877 123.586 122.820 -0.184 0.000 1.896 5 A HA 0.272 nan 4.320 nan 0.000 0.213 5 A C -0.144 177.092 177.584 -0.580 0.000 1.306 5 A CA 0.762 52.317 52.037 -0.804 0.000 0.626 5 A CB 1.074 19.737 19.000 -0.562 0.000 0.994 5 A HN -0.026 8.375 8.150 -0.032 -0.270 0.475 6 I N -0.359 120.027 120.570 -0.307 0.000 2.683 6 I HA -0.418 nan 4.170 nan 0.000 0.286 6 I C -0.219 175.788 176.117 -0.183 0.000 1.175 6 I CA 1.706 62.868 61.300 -0.231 0.000 1.429 6 I CB 0.011 37.928 38.000 -0.137 0.000 1.371 6 I HN -0.658 7.690 8.210 -0.203 -0.259 0.569 7 A N 4.583 127.294 122.820 -0.181 0.000 2.783 7 A HA -0.331 nan 4.320 nan 0.000 0.292 7 A C -1.156 176.359 177.584 -0.115 0.000 1.495 7 A CA 0.938 52.897 52.037 -0.129 0.000 0.787 7 A CB -1.343 17.599 19.000 -0.097 0.000 1.017 7 A HN 0.482 8.504 8.150 -0.212 0.000 0.516 8 G N -2.159 106.544 108.800 -0.162 0.000 3.324 8 G HA2 0.230 nan 3.960 nan 0.000 0.188 8 G HA3 0.230 nan 3.960 nan 0.000 0.188 8 G C -0.357 174.487 174.900 -0.093 0.000 1.384 8 G CA -0.251 44.783 45.100 -0.110 0.000 0.841 8 G HN -0.332 7.815 8.290 -0.232 0.004 0.758 9 F N -0.379 119.500 119.950 -0.119 0.000 2.407 9 F HA 0.077 nan 4.527 nan 0.000 0.299 9 F C 0.034 175.741 175.800 -0.155 0.000 1.097 9 F CA 0.726 58.638 58.000 -0.146 0.000 1.422 9 F CB 0.630 39.505 39.000 -0.208 0.000 1.067 9 F HN -0.018 8.226 8.300 -0.094 0.000 0.539 10 I N 0.987 121.267 120.570 -0.482 0.000 2.291 10 I HA -0.101 nan 4.170 nan 0.000 0.292 10 I C 0.523 176.509 176.117 -0.219 0.000 1.064 10 I CA -0.196 60.900 61.300 -0.340 0.000 1.269 10 I CB -0.147 37.538 38.000 -0.524 0.000 1.418 10 I HN -0.280 7.475 8.210 -0.686 0.043 0.485 11 E N 8.337 128.472 120.200 -0.109 0.000 2.097 11 E HA -0.362 nan 4.350 nan 0.000 0.196 11 E C -0.708 175.839 176.600 -0.088 0.000 1.000 11 E CA 2.538 58.895 56.400 -0.072 0.000 0.804 11 E CB 0.187 29.873 29.700 -0.022 0.000 0.740 11 E HN 0.665 8.986 8.360 -0.066 0.000 0.454 12 N N -4.245 114.393 118.700 -0.103 0.000 3.046 12 N HA -0.006 nan 4.740 nan 0.000 0.243 12 N C -1.258 174.144 175.510 -0.179 0.000 1.452 12 N CA -0.591 52.395 53.050 -0.108 0.000 0.882 12 N CB 1.230 39.695 38.487 -0.037 0.000 1.425 12 N HN -0.484 7.833 8.380 -0.106 0.000 0.517 13 G N -2.203 106.493 108.800 -0.173 0.000 2.580 13 G HA2 0.135 nan 3.960 nan 0.000 0.278 13 G HA3 0.135 nan 3.960 nan 0.000 0.278 13 G C -0.855 174.027 174.900 -0.030 0.000 1.212 13 G CA -0.856 44.099 45.100 -0.242 0.000 0.939 13 G HN -0.028 8.184 8.290 -0.131 0.000 0.513 14 W N -0.529 120.729 121.300 -0.070 0.000 2.296 14 W HA 0.259 nan 4.660 nan 0.000 0.316 14 W C 0.956 177.442 176.519 -0.056 0.000 1.022 14 W CA -2.926 54.389 57.345 -0.049 0.000 1.324 14 W CB -0.784 28.658 29.460 -0.031 0.000 1.227 14 W HN 0.069 8.192 8.180 -0.095 0.000 0.409 15 E N 5.320 125.610 120.200 0.149 0.000 2.204 15 E HA -0.266 nan 4.350 nan 0.000 0.195 15 E C 1.354 177.992 176.600 0.063 0.000 0.990 15 E CA 2.219 58.656 56.400 0.062 0.000 0.821 15 E CB -0.227 29.491 29.700 0.029 0.000 0.750 15 E HN 0.595 9.042 8.360 0.146 0.000 0.477 16 G N -1.290 107.555 108.800 0.076 0.000 2.470 16 G HA2 -0.177 nan 3.960 nan 0.000 0.220 16 G HA3 -0.177 nan 3.960 nan 0.000 0.220 16 G C -0.973 173.967 174.900 0.067 0.000 1.121 16 G CA -0.421 44.702 45.100 0.038 0.000 0.766 16 G HN -0.032 8.292 8.290 0.092 0.021 0.553 17 M N 1.843 121.527 119.600 0.141 0.000 2.266 17 M HA -0.072 nan 4.480 nan 0.000 0.340 17 M C -0.186 176.178 176.300 0.106 0.000 1.486 17 M CA 0.679 56.074 55.300 0.159 0.000 1.209 17 M CB 0.137 32.906 32.600 0.281 0.000 1.714 17 M HN -0.749 7.492 8.290 0.178 0.156 0.459 18 I N 1.866 122.488 120.570 0.086 0.000 4.057 18 I HA 0.212 nan 4.170 nan 0.000 0.334 18 I C 0.001 176.169 176.117 0.086 0.000 1.308 18 I CA 0.982 62.325 61.300 0.071 0.000 1.125 18 I CB 0.339 38.368 38.000 0.049 0.000 1.034 18 I HN 0.241 8.501 8.210 0.084 0.000 0.401 19 D N -0.627 119.833 120.400 0.100 0.000 2.340 19 D HA 0.026 nan 4.640 nan 0.000 0.217 19 D C 0.076 176.447 176.300 0.118 0.000 1.081 19 D CA -0.123 53.936 54.000 0.098 0.000 0.842 19 D CB -0.289 40.564 40.800 0.089 0.000 0.934 19 D HN -0.056 8.330 8.370 0.108 0.049 0.511 20 G N -3.102 105.792 108.800 0.157 0.000 2.322 20 G HA2 -0.083 nan 3.960 nan 0.000 0.295 20 G HA3 -0.083 nan 3.960 nan 0.000 0.295 20 G C -2.048 173.015 174.900 0.272 0.000 1.369 20 G CA -0.101 45.109 45.100 0.183 0.000 0.821 20 G HN -0.850 7.487 8.290 0.160 0.048 0.536 21 W N -0.564 120.667 121.300 -0.115 0.000 2.704 21 W HA 0.146 nan 4.660 nan 0.000 0.266 21 W C -0.265 175.902 176.519 -0.587 0.000 1.266 21 W CA -0.924 56.193 57.345 -0.380 0.000 1.377 21 W CB 1.331 30.450 29.460 -0.567 0.000 1.082 21 W HN -0.027 8.284 8.180 0.219 0.000 0.608 22 Y N -6.166 114.223 120.300 0.150 0.000 2.576 22 Y HA 0.259 nan 4.550 nan 0.000 0.346 22 Y C -1.307 174.577 175.900 -0.028 0.000 1.018 22 Y CA -1.034 57.059 58.100 -0.013 0.000 1.050 22 Y CB 3.032 41.465 38.460 -0.045 0.000 1.280 22 Y HN -0.789 7.629 8.280 0.230 0.000 0.474 23 G N -1.334 107.475 108.800 0.015 0.000 2.341 23 G HA2 0.398 nan 3.960 nan 0.000 0.299 23 G HA3 0.398 nan 3.960 nan 0.000 0.299 23 G C -2.244 172.608 174.900 -0.080 0.000 1.274 23 G CA 0.602 45.708 45.100 0.010 0.000 0.853 23 G HN -0.017 8.227 8.290 -0.077 0.000 0.493 24 F N -1.014 119.164 119.950 0.381 0.000 2.532 24 F HA 0.338 nan 4.527 nan 0.000 0.321 24 F C -1.148 174.844 175.800 0.319 0.000 1.089 24 F CA -1.361 56.862 58.000 0.372 0.000 0.926 24 F CB 3.765 42.902 39.000 0.228 0.000 1.168 24 F HN 0.478 9.125 8.300 0.579 0.000 0.459 25 R N 1.641 122.415 120.500 0.456 0.000 2.599 25 R HA 0.707 nan 4.340 nan 0.000 0.295 25 R C -1.547 174.891 176.300 0.231 0.000 0.963 25 R CA -1.160 55.016 56.100 0.126 0.000 0.883 25 R CB 3.058 33.208 30.300 -0.249 0.000 1.171 25 R HN 0.344 8.960 8.270 0.578 0.000 0.450 26 H N 2.099 121.198 119.070 0.048 0.000 2.980 26 H HA 0.407 nan 4.556 nan 0.000 0.367 26 H C -2.446 172.877 175.328 -0.008 0.000 1.206 26 H CA -1.518 54.552 56.048 0.036 0.000 1.126 26 H CB 3.281 33.054 29.762 0.018 0.000 1.838 26 H HN 0.786 8.990 8.280 -0.127 0.000 0.552 27 Q N 1.163 120.938 119.800 -0.040 0.000 2.274 27 Q HA 0.341 nan 4.340 nan 0.000 0.268 27 Q C -1.805 174.212 176.000 0.029 0.000 1.015 27 Q CA -1.186 54.557 55.803 -0.100 0.000 0.775 27 Q CB 2.294 30.985 28.738 -0.077 0.000 1.256 27 Q HN 0.167 8.489 8.270 0.086 0.000 0.442 28 N N 3.285 122.020 118.700 0.058 0.000 3.439 28 N HA 0.431 nan 4.740 nan 0.000 0.343 28 N C 1.161 176.687 175.510 0.027 0.000 1.597 28 N CA -0.914 52.173 53.050 0.061 0.000 0.733 28 N CB 2.324 40.889 38.487 0.131 0.000 1.973 28 N HN 0.619 9.004 8.380 0.008 0.000 0.646 29 S N -0.870 114.846 115.700 0.026 0.000 2.419 29 S HA -0.190 nan 4.470 nan 0.000 0.233 29 S C 0.996 175.609 174.600 0.022 0.000 1.016 29 S CA 2.917 61.130 58.200 0.022 0.000 0.974 29 S CB -0.027 63.191 63.200 0.030 0.000 0.786 29 S HN 0.173 8.500 8.310 0.027 0.000 0.492 30 E N -0.810 119.411 120.200 0.035 0.000 2.479 30 E HA 0.034 nan 4.350 nan 0.000 0.193 30 E C 0.011 176.620 176.600 0.016 0.000 1.049 30 E CA -0.161 56.258 56.400 0.032 0.000 0.870 30 E CB 0.501 30.231 29.700 0.049 0.000 0.944 30 E HN -0.382 8.214 8.360 0.051 -0.205 0.492 31 G N -0.358 108.440 108.800 -0.004 0.000 2.265 31 G HA2 -0.165 nan 3.960 nan 0.000 0.246 31 G HA3 -0.165 nan 3.960 nan 0.000 0.246 31 G C -2.390 172.439 174.900 -0.119 0.000 1.299 31 G CA -0.723 44.350 45.100 -0.045 0.000 1.117 31 G HN -0.374 7.918 8.290 0.005 0.001 0.485 32 T N -1.185 113.268 114.554 -0.168 0.000 2.948 32 T HA 0.869 nan 4.350 nan 0.000 0.285 32 T C -0.345 174.118 174.700 -0.395 0.000 1.019 32 T CA -2.242 59.675 62.100 -0.305 0.000 1.013 32 T CB 2.311 71.054 68.868 -0.208 0.000 1.117 32 T HN 0.200 8.366 8.240 -0.122 0.000 0.533 33 G N -1.944 106.515 108.800 -0.570 0.000 2.632 33 G HA2 0.229 nan 3.960 nan 0.000 0.292 33 G HA3 0.229 nan 3.960 nan 0.000 0.292 33 G C -3.317 171.518 174.900 -0.110 0.000 1.465 33 G CA 0.545 45.478 45.100 -0.278 0.000 0.824 33 G HN 0.098 7.992 8.290 -0.659 0.000 0.509 34 Q N -0.491 119.317 119.800 0.012 0.000 2.451 34 Q HA 0.875 nan 4.340 nan 0.000 0.281 34 Q C -2.274 173.817 176.000 0.151 0.000 1.099 34 Q CA -1.991 53.840 55.803 0.047 0.000 0.806 34 Q CB 3.609 32.303 28.738 -0.073 0.000 1.419 34 Q HN 0.300 8.584 8.270 0.022 0.000 0.427 35 A N 1.467 124.429 122.820 0.236 0.000 2.530 35 A HA 0.283 nan 4.320 nan 0.000 0.297 35 A C -2.367 175.405 177.584 0.314 0.000 1.059 35 A CA 0.329 52.510 52.037 0.239 0.000 0.782 35 A CB 3.456 22.588 19.000 0.220 0.000 1.301 35 A HN 0.694 9.023 8.150 0.297 0.000 0.394 36 A N 2.418 125.383 122.820 0.242 0.000 2.386 36 A HA 0.241 nan 4.320 nan 0.000 0.248 36 A C -1.375 176.365 177.584 0.260 0.000 1.082 36 A CA -0.556 51.624 52.037 0.239 0.000 0.789 36 A CB 0.546 19.653 19.000 0.179 0.000 1.025 36 A HN 0.120 8.648 8.150 0.189 -0.265 0.490 37 D N 0.453 120.999 120.400 0.244 0.000 2.329 37 D HA 0.201 nan 4.640 nan 0.000 0.232 37 D C 0.390 176.791 176.300 0.168 0.000 1.088 37 D CA -0.557 53.592 54.000 0.248 0.000 0.835 37 D CB 1.242 42.162 40.800 0.201 0.000 1.078 37 D HN 0.383 8.776 8.370 0.215 0.105 0.495 38 L N 4.113 125.412 121.223 0.126 0.000 2.341 38 L HA -0.128 nan 4.340 nan 0.000 0.214 38 L C 0.964 177.857 176.870 0.038 0.000 1.115 38 L CA 2.252 57.134 54.840 0.069 0.000 0.820 38 L CB 0.032 42.120 42.059 0.050 0.000 0.944 38 L HN 0.502 8.814 8.230 0.137 0.000 0.452 39 K N -0.503 119.925 120.400 0.046 0.000 2.025 39 K HA -0.344 nan 4.320 nan 0.000 0.207 39 K C 2.131 178.724 176.600 -0.011 0.000 1.049 39 K CA 3.821 60.115 56.287 0.013 0.000 0.933 39 K CB -0.255 32.255 32.500 0.017 0.000 0.714 39 K HN -0.374 7.985 8.250 0.077 -0.063 0.438 40 S N -1.632 114.065 115.700 -0.006 0.000 2.406 40 S HA -0.172 nan 4.470 nan 0.000 0.228 40 S C 2.045 176.678 174.600 0.055 0.000 1.020 40 S CA 3.762 61.918 58.200 -0.073 0.000 0.965 40 S CB -0.066 62.991 63.200 -0.240 0.000 0.798 40 S HN 0.166 8.861 8.310 0.028 -0.368 0.488 41 T N 5.893 120.540 114.554 0.155 0.000 2.720 41 T HA -0.323 nan 4.350 nan 0.000 0.268 41 T C 2.025 176.578 174.700 -0.246 0.000 1.037 41 T CA 5.002 67.101 62.100 -0.001 0.000 1.144 41 T CB -0.744 68.091 68.868 -0.055 0.000 0.864 41 T HN -0.536 7.808 8.240 0.173 0.000 0.444 42 Q N 1.158 120.869 119.800 -0.149 0.000 2.119 42 Q HA -0.251 nan 4.340 nan 0.000 0.201 42 Q C 1.630 177.544 176.000 -0.143 0.000 0.972 42 Q CA 2.534 58.239 55.803 -0.163 0.000 0.847 42 Q CB -0.742 27.941 28.738 -0.092 0.000 0.903 42 Q HN -0.026 8.198 8.270 -0.077 0.000 0.433 43 A N -0.519 122.243 122.820 -0.097 0.000 1.877 43 A HA -0.303 nan 4.320 nan 0.000 0.216 43 A C 1.931 179.469 177.584 -0.077 0.000 1.186 43 A CA 3.014 55.004 52.037 -0.078 0.000 0.620 43 A CB -0.997 17.958 19.000 -0.075 0.000 0.822 43 A HN -0.086 7.939 8.150 -0.078 0.078 0.443 44 A N -1.558 121.225 122.820 -0.062 0.000 1.898 44 A HA -0.281 nan 4.320 nan 0.000 0.216 44 A C 1.986 179.475 177.584 -0.159 0.000 1.181 44 A CA 2.939 54.972 52.037 -0.007 0.000 0.620 44 A CB -0.631 18.517 19.000 0.246 0.000 0.819 44 A HN -0.081 8.050 8.150 -0.032 0.000 0.442 45 I N -1.439 118.879 120.570 -0.420 0.000 2.226 45 I HA -0.629 nan 4.170 nan 0.000 0.245 45 I C 1.653 177.678 176.117 -0.154 0.000 1.100 45 I CA 4.410 65.475 61.300 -0.392 0.000 1.374 45 I CB -0.322 37.367 38.000 -0.519 0.000 1.057 45 I HN 0.086 8.001 8.210 -0.491 0.000 0.413 46 D N -0.340 119.987 120.400 -0.121 0.000 2.144 46 D HA -0.303 nan 4.640 nan 0.000 0.199 46 D C 2.865 179.151 176.300 -0.025 0.000 0.984 46 D CA 3.826 57.789 54.000 -0.061 0.000 0.834 46 D CB -0.668 40.099 40.800 -0.054 0.000 0.955 46 D HN 0.268 8.549 8.370 -0.149 0.000 0.465 47 Q N -0.269 119.521 119.800 -0.016 0.000 2.083 47 Q HA -0.229 nan 4.340 nan 0.000 0.198 47 Q C 2.757 178.781 176.000 0.041 0.000 0.969 47 Q CA 3.085 58.900 55.803 0.020 0.000 0.838 47 Q CB 0.257 29.009 28.738 0.024 0.000 0.900 47 Q HN -0.702 7.546 8.270 -0.036 0.000 0.436 48 I N 0.456 121.052 120.570 0.043 0.000 2.394 48 I HA -0.566 nan 4.170 nan 0.000 0.251 48 I C 1.828 177.979 176.117 0.056 0.000 1.136 48 I CA 3.903 65.247 61.300 0.073 0.000 1.425 48 I CB -0.330 37.749 38.000 0.132 0.000 1.079 48 I HN -0.106 8.120 8.210 0.027 0.000 0.425 49 N N 0.186 118.904 118.700 0.030 0.000 2.188 49 N HA -0.263 nan 4.740 nan 0.000 0.184 49 N C 2.386 177.911 175.510 0.026 0.000 1.018 49 N CA 3.921 56.986 53.050 0.024 0.000 0.858 49 N CB -0.310 38.181 38.487 0.006 0.000 0.989 49 N HN 0.316 8.702 8.380 0.011 0.000 0.426 50 G N 0.087 108.903 108.800 0.026 0.000 2.418 50 G HA2 -0.329 nan 3.960 nan 0.000 0.217 50 G HA3 -0.329 nan 3.960 nan 0.000 0.217 50 G C 0.557 175.480 174.900 0.038 0.000 1.158 50 G CA 1.821 46.938 45.100 0.028 0.000 0.771 50 G HN 0.085 8.304 8.290 0.022 0.084 0.545 51 K N 2.162 122.594 120.400 0.053 0.000 2.026 51 K HA -0.269 nan 4.320 nan 0.000 0.208 51 K C 1.852 178.482 176.600 0.050 0.000 1.048 51 K CA 2.835 59.161 56.287 0.064 0.000 0.929 51 K CB 0.054 32.611 32.500 0.094 0.000 0.713 51 K HN -0.349 7.932 8.250 0.057 0.002 0.439 52 L N -0.639 120.611 121.223 0.046 0.000 2.046 52 L HA -0.348 nan 4.340 nan 0.000 0.208 52 L C 1.823 178.710 176.870 0.028 0.000 1.077 52 L CA 2.760 57.622 54.840 0.037 0.000 0.747 52 L CB -0.375 41.706 42.059 0.037 0.000 0.896 52 L HN -0.056 8.132 8.230 0.049 0.072 0.432 53 N N -1.785 116.930 118.700 0.025 0.000 2.331 53 N HA -0.300 nan 4.740 nan 0.000 0.180 53 N C 2.215 177.736 175.510 0.018 0.000 1.019 53 N CA 2.727 55.788 53.050 0.018 0.000 0.881 53 N CB -0.444 38.053 38.487 0.016 0.000 0.972 53 N HN 0.155 8.471 8.380 0.027 0.081 0.435 54 R N -0.053 120.461 120.500 0.023 0.000 2.090 54 R HA -0.122 nan 4.340 nan 0.000 0.228 54 R C 2.835 179.149 176.300 0.023 0.000 1.110 54 R CA 2.487 58.601 56.100 0.023 0.000 0.973 54 R CB -0.059 30.257 30.300 0.027 0.000 0.869 54 R HN -0.603 7.662 8.270 0.027 0.021 0.440 55 V N 0.675 120.604 119.914 0.025 0.000 2.667 55 V HA -0.219 nan 4.120 nan 0.000 0.252 55 V C 1.405 177.507 176.094 0.012 0.000 1.065 55 V CA 3.241 65.555 62.300 0.023 0.000 1.083 55 V CB -0.239 31.599 31.823 0.027 0.000 0.692 55 V HN -0.613 7.594 8.190 0.028 0.000 0.468 56 I N -3.580 116.995 120.570 0.009 0.000 3.793 56 I HA -0.019 nan 4.170 nan 0.000 0.315 56 I C -0.522 175.593 176.117 -0.004 0.000 1.275 56 I CA 0.095 61.396 61.300 0.000 0.000 1.214 56 I CB 0.152 38.154 38.000 0.003 0.000 1.018 56 I HN -0.486 7.638 8.210 0.014 0.094 0.439 57 E N 1.333 121.534 120.200 0.002 0.000 2.415 57 E HA -0.209 nan 4.350 nan 0.000 0.260 57 E C -0.569 176.026 176.600 -0.009 0.000 1.016 57 E CA 0.361 56.761 56.400 0.001 0.000 0.924 57 E CB 0.096 29.802 29.700 0.010 0.000 0.961 57 E HN -0.796 7.378 8.360 0.008 0.191 0.459 58 K N 6.470 126.863 120.400 -0.012 0.000 4.219 58 K HA -0.257 nan 4.320 nan 0.000 0.459 58 K C -0.107 176.467 176.600 -0.044 0.000 1.025 58 K CA 0.682 56.956 56.287 -0.022 0.000 0.929 58 K CB -0.320 32.172 32.500 -0.013 0.000 1.918 58 K HN 0.229 8.474 8.250 -0.008 0.000 0.276 59 T N 1.385 115.904 114.554 -0.058 0.000 2.799 59 T HA 0.078 nan 4.350 nan 0.000 0.296 59 T C 0.049 174.694 174.700 -0.091 0.000 0.947 59 T CA -0.645 61.400 62.100 -0.092 0.000 1.141 59 T CB 0.267 69.080 68.868 -0.092 0.000 0.891 59 T HN 0.200 8.411 8.240 -0.047 0.000 0.533 60 N N 4.687 123.321 118.700 -0.111 0.000 2.467 60 N HA -0.055 nan 4.740 nan 0.000 0.262 60 N C -1.125 174.293 175.510 -0.154 0.000 1.234 60 N CA -1.109 51.880 53.050 -0.102 0.000 0.952 60 N CB 1.639 40.075 38.487 -0.085 0.000 1.158 60 N HN 0.305 8.602 8.380 -0.139 0.000 0.463 61 E N -1.612 118.478 120.200 -0.183 0.000 2.191 61 E HA 0.172 nan 4.350 nan 0.000 0.274 61 E C -1.097 175.197 176.600 -0.510 0.000 0.948 61 E CA -0.585 55.608 56.400 -0.345 0.000 0.802 61 E CB 1.302 30.791 29.700 -0.353 0.000 1.137 61 E HN 0.146 8.423 8.360 -0.138 0.000 0.397 62 K N 2.080 122.091 120.400 -0.648 0.000 2.426 62 K HA 0.363 nan 4.320 nan 0.000 0.251 62 K C -1.188 174.962 176.600 -0.749 0.000 0.941 62 K CA -0.618 55.345 56.287 -0.541 0.000 0.808 62 K CB 1.362 33.712 32.500 -0.252 0.000 1.265 62 K HN 0.291 8.172 8.250 -0.614 0.000 0.432 63 F N 0.220 120.186 119.950 0.027 0.000 2.283 63 F HA 0.175 nan 4.527 nan 0.000 0.190 63 F C 0.027 175.882 175.800 0.092 0.000 1.255 63 F CA 0.285 58.314 58.000 0.048 0.000 1.215 63 F CB -0.197 38.831 39.000 0.047 0.000 1.703 63 F HN 0.339 8.613 8.300 -0.044 0.000 0.386 64 H N 0.800 120.001 119.070 0.218 0.000 3.004 64 H HA 0.058 nan 4.556 nan 0.000 0.316 64 H C -1.054 174.316 175.328 0.070 0.000 1.014 64 H CA 1.681 57.793 56.048 0.107 0.000 1.454 64 H CB 0.463 30.276 29.762 0.084 0.000 1.472 64 H HN 0.014 8.570 8.280 0.460 0.000 0.571 65 Q N 7.271 126.941 119.800 -0.216 0.000 3.074 65 Q HA 0.143 nan 4.340 nan 0.000 0.208 65 Q C -1.496 174.352 176.000 -0.252 0.000 1.163 65 Q CA -0.807 54.898 55.803 -0.163 0.000 0.358 65 Q CB 1.184 29.870 28.738 -0.087 0.000 5.680 65 Q HN 0.475 8.542 8.270 -0.338 0.000 0.297 66 I N -2.848 117.632 120.570 -0.150 0.000 3.002 66 I HA 0.223 nan 4.170 nan 0.000 0.310 66 I C -1.186 174.870 176.117 -0.102 0.000 1.087 66 I CA -2.371 58.865 61.300 -0.107 0.000 1.017 66 I CB 2.327 40.323 38.000 -0.007 0.000 1.226 66 I HN -0.141 8.005 8.210 -0.106 0.000 0.443 67 E N 2.079 122.229 120.200 -0.082 0.000 2.373 67 E HA 0.023 nan 4.350 nan 0.000 0.267 67 E C -0.198 176.246 176.600 -0.260 0.000 1.032 67 E CA 0.319 56.599 56.400 -0.200 0.000 0.889 67 E CB 0.636 30.173 29.700 -0.271 0.000 0.984 67 E HN 0.351 8.698 8.360 -0.021 0.000 0.425 68 K N 0.632 120.826 120.400 -0.344 0.000 2.483 68 K HA 0.244 nan 4.320 nan 0.000 0.206 68 K C -0.853 175.559 176.600 -0.314 0.000 1.086 68 K CA -0.127 56.031 56.287 -0.216 0.000 1.052 68 K CB 0.672 33.121 32.500 -0.084 0.000 0.904 68 K HN 0.233 8.283 8.250 -0.334 0.000 0.557 69 E N -0.118 119.694 120.200 -0.647 0.000 2.290 69 E HA 0.151 nan 4.350 nan 0.000 0.274 69 E C -1.697 174.460 176.600 -0.738 0.000 0.889 69 E CA -0.101 56.037 56.400 -0.438 0.000 0.760 69 E CB 2.412 31.983 29.700 -0.216 0.000 1.206 69 E HN -0.330 7.511 8.360 -0.866 0.000 0.419 70 F N 1.016 120.973 119.950 0.011 0.000 2.588 70 F HA 0.347 nan 4.527 nan 0.000 0.310 70 F C 0.394 176.201 175.800 0.011 0.000 1.082 70 F CA -0.496 57.511 58.000 0.012 0.000 0.929 70 F CB 1.462 40.469 39.000 0.012 0.000 1.254 70 F HN -0.284 8.072 8.300 0.093 0.000 0.455 71 S N -0.803 114.997 115.700 0.167 0.000 2.512 71 S HA 0.077 nan 4.470 nan 0.000 0.216 71 S C -0.634 174.022 174.600 0.095 0.000 1.006 71 S CA 0.137 58.399 58.200 0.104 0.000 0.915 71 S CB 0.442 63.679 63.200 0.062 0.000 0.824 71 S HN 0.282 8.683 8.310 0.152 0.000 0.497 72 E N 1.350 121.615 120.200 0.109 0.000 2.281 72 E HA 0.115 nan 4.350 nan 0.000 0.262 72 E C -1.674 174.954 176.600 0.047 0.000 0.933 72 E CA -1.271 55.169 56.400 0.065 0.000 0.809 72 E CB 1.997 31.729 29.700 0.054 0.000 1.242 72 E HN -0.636 7.819 8.360 0.158 0.000 0.418 73 V N 0.744 120.667 119.914 0.016 0.000 2.383 73 V HA 0.063 nan 4.120 nan 0.000 0.275 73 V C -0.758 175.318 176.094 -0.029 0.000 1.036 73 V CA 0.158 62.449 62.300 -0.014 0.000 0.889 73 V CB 0.409 32.225 31.823 -0.010 0.000 0.985 73 V HN 0.318 8.519 8.190 0.017 0.000 0.459 74 E N 5.025 125.185 120.200 -0.067 0.000 2.453 74 E HA 0.063 nan 4.350 nan 0.000 0.211 74 E C 0.110 176.669 176.600 -0.068 0.000 0.897 74 E CA -0.436 55.927 56.400 -0.062 0.000 1.063 74 E CB 1.181 30.835 29.700 -0.076 0.000 1.080 74 E HN 0.623 8.920 8.360 -0.105 0.000 0.512 75 G N -0.321 108.426 108.800 -0.088 0.000 2.603 75 G HA2 -0.433 nan 3.960 nan 0.000 0.245 75 G HA3 -0.433 nan 3.960 nan 0.000 0.245 75 G C -0.184 174.664 174.900 -0.087 0.000 1.195 75 G CA -0.227 44.828 45.100 -0.076 0.000 0.953 75 G HN -0.407 7.818 8.290 -0.108 0.000 0.566 76 R N 2.827 123.287 120.500 -0.066 0.000 2.094 76 R HA -0.323 nan 4.340 nan 0.000 0.239 76 R C 1.708 177.968 176.300 -0.066 0.000 1.137 76 R CA 2.992 59.055 56.100 -0.062 0.000 0.943 76 R CB -0.089 30.183 30.300 -0.046 0.000 0.850 76 R HN 0.342 8.579 8.270 -0.054 0.000 0.433 77 I N -2.446 118.086 120.570 -0.063 0.000 2.353 77 I HA -0.282 nan 4.170 nan 0.000 0.248 77 I C 0.976 177.032 176.117 -0.102 0.000 1.119 77 I CA 2.093 63.361 61.300 -0.054 0.000 1.417 77 I CB 0.033 38.014 38.000 -0.030 0.000 1.078 77 I HN -0.146 8.029 8.210 -0.058 0.000 0.421 78 Q N -0.034 119.652 119.800 -0.190 0.000 2.172 78 Q HA -0.359 nan 4.340 nan 0.000 0.200 78 Q C 2.147 177.967 176.000 -0.300 0.000 0.964 78 Q CA 3.448 59.010 55.803 -0.401 0.000 0.855 78 Q CB -0.352 28.050 28.738 -0.560 0.000 0.918 78 Q HN -0.386 7.765 8.270 -0.162 0.021 0.444 79 D N 0.513 120.812 120.400 -0.170 0.000 2.144 79 D HA -0.283 nan 4.640 nan 0.000 0.199 79 D C 2.326 178.614 176.300 -0.020 0.000 0.984 79 D CA 3.483 57.426 54.000 -0.095 0.000 0.834 79 D CB -0.325 40.424 40.800 -0.086 0.000 0.955 79 D HN 0.215 8.494 8.370 -0.152 0.000 0.465 80 L N -0.051 121.163 121.223 -0.016 0.000 2.072 80 L HA -0.257 nan 4.340 nan 0.000 0.205 80 L C 1.305 178.233 176.870 0.098 0.000 1.079 80 L CA 3.048 57.924 54.840 0.061 0.000 0.752 80 L CB -0.093 41.986 42.059 0.033 0.000 0.906 80 L HN -0.491 7.709 8.230 -0.051 0.000 0.436 81 E N -0.607 119.623 120.200 0.050 0.000 2.058 81 E HA -0.501 nan 4.350 nan 0.000 0.194 81 E C 2.541 179.231 176.600 0.150 0.000 0.997 81 E CA 3.811 60.278 56.400 0.112 0.000 0.801 81 E CB -0.371 29.430 29.700 0.167 0.000 0.746 81 E HN -0.094 8.261 8.360 -0.009 0.000 0.450 82 K N -1.078 119.393 120.400 0.119 0.000 2.057 82 K HA -0.309 nan 4.320 nan 0.000 0.207 82 K C 2.336 179.024 176.600 0.147 0.000 1.049 82 K CA 3.201 59.579 56.287 0.151 0.000 0.931 82 K CB 0.022 32.584 32.500 0.104 0.000 0.714 82 K HN -0.364 7.894 8.250 0.014 0.000 0.440 83 Y N 0.743 121.055 120.300 0.019 0.000 2.242 83 Y HA -0.368 nan 4.550 nan 0.000 0.291 83 Y C 1.850 177.764 175.900 0.024 0.000 1.137 83 Y CA 3.503 61.612 58.100 0.015 0.000 1.181 83 Y CB 0.156 38.615 38.460 -0.001 0.000 0.989 83 Y HN -0.084 8.268 8.280 0.234 0.068 0.527 84 V N -0.298 119.652 119.914 0.061 0.000 2.343 84 V HA -0.549 nan 4.120 nan 0.000 0.247 84 V C 2.067 178.136 176.094 -0.042 0.000 1.051 84 V CA 4.599 66.890 62.300 -0.016 0.000 1.036 84 V CB -0.928 30.924 31.823 0.048 0.000 0.654 84 V HN 0.554 8.728 8.190 0.145 0.103 0.451 85 E N -0.981 119.225 120.200 0.010 0.000 2.072 85 E HA -0.348 nan 4.350 nan 0.000 0.191 85 E C 1.632 178.227 176.600 -0.008 0.000 0.985 85 E CA 2.902 59.314 56.400 0.019 0.000 0.801 85 E CB -0.328 29.404 29.700 0.052 0.000 0.750 85 E HN -0.501 7.889 8.360 0.050 0.000 0.452 86 D N -1.937 118.444 120.400 -0.033 0.000 2.144 86 D HA -0.201 nan 4.640 nan 0.000 0.200 86 D C 2.049 178.282 176.300 -0.110 0.000 0.978 86 D CA 3.326 57.299 54.000 -0.045 0.000 0.833 86 D CB 0.288 41.074 40.800 -0.023 0.000 0.961 86 D HN -0.020 8.339 8.370 -0.017 0.000 0.470 87 T N -1.383 113.023 114.554 -0.247 0.000 2.951 87 T HA -0.211 nan 4.350 nan 0.000 0.268 87 T C 1.812 176.439 174.700 -0.122 0.000 1.073 87 T CA 3.532 65.482 62.100 -0.250 0.000 1.134 87 T CB -0.418 68.194 68.868 -0.427 0.000 0.884 87 T HN -0.196 7.841 8.240 -0.339 0.000 0.479 88 K N 2.480 122.845 120.400 -0.059 0.000 2.026 88 K HA -0.292 nan 4.320 nan 0.000 0.208 88 K C 1.824 178.499 176.600 0.126 0.000 1.048 88 K CA 3.359 59.670 56.287 0.041 0.000 0.929 88 K CB -0.192 32.364 32.500 0.093 0.000 0.713 88 K HN -0.432 7.693 8.250 -0.076 0.080 0.439 89 I N -0.241 120.388 120.570 0.100 0.000 2.226 89 I HA -0.581 nan 4.170 nan 0.000 0.245 89 I C 1.996 178.176 176.117 0.106 0.000 1.100 89 I CA 4.227 65.602 61.300 0.126 0.000 1.374 89 I CB -0.185 37.857 38.000 0.071 0.000 1.057 89 I HN 0.313 8.554 8.210 0.052 0.000 0.413 90 D N 0.331 120.755 120.400 0.040 0.000 2.144 90 D HA -0.217 nan 4.640 nan 0.000 0.200 90 D C 2.719 179.042 176.300 0.038 0.000 0.978 90 D CA 3.639 57.660 54.000 0.036 0.000 0.833 90 D CB -0.428 40.368 40.800 -0.007 0.000 0.961 90 D HN -0.289 8.085 8.370 0.006 0.000 0.470 91 L N 0.007 121.209 121.223 -0.034 0.000 2.027 91 L HA -0.376 nan 4.340 nan 0.000 0.206 91 L C 1.970 178.758 176.870 -0.138 0.000 1.074 91 L CA 3.321 58.084 54.840 -0.127 0.000 0.745 91 L CB -0.212 41.699 42.059 -0.248 0.000 0.898 91 L HN -0.406 7.797 8.230 -0.045 0.000 0.433 92 W N -1.681 119.640 121.300 0.035 0.000 2.374 92 W HA -0.436 nan 4.660 nan 0.000 0.288 92 W C 2.193 178.735 176.519 0.038 0.000 1.218 92 W CA 3.838 61.203 57.345 0.032 0.000 1.245 92 W CB -0.147 29.318 29.460 0.007 0.000 1.126 92 W HN 0.352 8.575 8.180 0.072 0.000 0.545 93 S N -0.125 115.721 115.700 0.243 0.000 2.383 93 S HA -0.361 nan 4.470 nan 0.000 0.227 93 S C 1.491 176.165 174.600 0.122 0.000 1.026 93 S CA 4.183 62.478 58.200 0.159 0.000 0.981 93 S CB -0.429 62.841 63.200 0.116 0.000 0.818 93 S HN 0.029 8.389 8.310 0.215 0.080 0.472 94 Y N 3.098 123.406 120.300 0.014 0.000 2.145 94 Y HA -0.493 nan 4.550 nan 0.000 0.286 94 Y C 0.993 176.887 175.900 -0.009 0.000 1.145 94 Y CA 3.796 61.888 58.100 -0.013 0.000 1.148 94 Y CB 0.092 38.522 38.460 -0.051 0.000 0.981 94 Y HN 0.131 8.541 8.280 0.217 0.000 0.507 95 N N -0.737 117.999 118.700 0.060 0.000 2.069 95 N HA -0.487 nan 4.740 nan 0.000 0.191 95 N C 2.316 177.826 175.510 -0.000 0.000 1.031 95 N CA 3.116 56.165 53.050 -0.003 0.000 0.852 95 N CB -0.839 37.661 38.487 0.021 0.000 1.018 95 N HN -0.035 8.437 8.380 0.153 0.000 0.423 96 A N -0.461 122.406 122.820 0.077 0.000 1.898 96 A HA -0.212 nan 4.320 nan 0.000 0.216 96 A C 2.117 179.685 177.584 -0.026 0.000 1.181 96 A CA 3.127 55.198 52.037 0.057 0.000 0.620 96 A CB -0.704 18.347 19.000 0.085 0.000 0.819 96 A HN -0.044 8.111 8.150 0.137 0.078 0.442 97 E N -0.794 119.359 120.200 -0.079 0.000 2.072 97 E HA -0.234 nan 4.350 nan 0.000 0.191 97 E C 2.147 178.644 176.600 -0.172 0.000 0.985 97 E CA 2.339 58.671 56.400 -0.114 0.000 0.801 97 E CB -0.056 29.573 29.700 -0.120 0.000 0.750 97 E HN -0.542 7.775 8.360 -0.071 0.000 0.452 98 L N -0.189 120.851 121.223 -0.305 0.000 2.109 98 L HA -0.175 nan 4.340 nan 0.000 0.207 98 L C 1.499 178.290 176.870 -0.133 0.000 1.086 98 L CA 2.891 57.564 54.840 -0.277 0.000 0.760 98 L CB -0.201 41.598 42.059 -0.433 0.000 0.910 98 L HN -0.076 7.898 8.230 -0.427 0.000 0.437 99 L N -0.550 120.619 121.223 -0.091 0.000 1.994 99 L HA -0.326 nan 4.340 nan 0.000 0.208 99 L C 1.525 178.385 176.870 -0.017 0.000 1.071 99 L CA 3.666 58.488 54.840 -0.030 0.000 0.745 99 L CB -0.426 41.638 42.059 0.007 0.000 0.892 99 L HN -0.168 7.998 8.230 -0.106 0.000 0.431 100 V N -5.048 114.854 119.914 -0.020 0.000 2.667 100 V HA -0.315 nan 4.120 nan 0.000 0.252 100 V C 1.529 177.618 176.094 -0.009 0.000 1.065 100 V CA 2.945 65.241 62.300 -0.006 0.000 1.083 100 V CB -1.686 30.133 31.823 -0.006 0.000 0.692 100 V HN -0.207 7.965 8.190 -0.030 0.000 0.468 101 A N 1.172 123.975 122.820 -0.029 0.000 1.858 101 A HA -0.350 nan 4.320 nan 0.000 0.216 101 A C 1.720 179.303 177.584 -0.002 0.000 1.190 101 A CA 3.273 55.297 52.037 -0.022 0.000 0.617 101 A CB -0.728 18.246 19.000 -0.043 0.000 0.827 101 A HN -0.500 7.620 8.150 -0.050 0.000 0.443 102 L N -2.125 119.094 121.223 -0.007 0.000 1.989 102 L HA -0.522 nan 4.340 nan 0.000 0.211 102 L C 2.529 179.429 176.870 0.050 0.000 1.071 102 L CA 3.281 58.128 54.840 0.011 0.000 0.749 102 L CB -0.606 41.447 42.059 -0.009 0.000 0.890 102 L HN -0.023 8.191 8.230 -0.026 0.000 0.431 103 E N -1.350 118.878 120.200 0.047 0.000 2.070 103 E HA -0.437 nan 4.350 nan 0.000 0.197 103 E C 2.880 179.542 176.600 0.104 0.000 1.004 103 E CA 3.204 59.657 56.400 0.089 0.000 0.805 103 E CB -0.631 29.105 29.700 0.060 0.000 0.744 103 E HN -0.054 8.320 8.360 0.023 0.000 0.451 104 N N -0.642 118.093 118.700 0.058 0.000 2.188 104 N HA -0.234 nan 4.740 nan 0.000 0.184 104 N C 2.443 177.980 175.510 0.045 0.000 1.018 104 N CA 2.653 55.727 53.050 0.039 0.000 0.858 104 N CB -0.378 38.118 38.487 0.015 0.000 0.989 104 N HN 0.029 8.433 8.380 0.040 0.000 0.426 105 Q N 0.646 120.481 119.800 0.058 0.000 2.084 105 Q HA -0.310 nan 4.340 nan 0.000 0.202 105 Q C 1.980 178.044 176.000 0.106 0.000 0.978 105 Q CA 3.156 58.997 55.803 0.063 0.000 0.844 105 Q CB -0.136 28.635 28.738 0.056 0.000 0.898 105 Q HN -0.023 8.278 8.270 0.053 0.000 0.426 106 H N -0.759 118.330 119.070 0.032 0.000 2.357 106 H HA -0.250 nan 4.556 nan 0.000 0.301 106 H C 2.014 177.377 175.328 0.058 0.000 1.082 106 H CA 3.933 60.011 56.048 0.049 0.000 1.342 106 H CB 0.684 30.471 29.762 0.043 0.000 1.389 106 H HN 0.126 8.531 8.280 0.208 0.000 0.511 107 T N 2.360 116.887 114.554 -0.045 0.000 2.759 107 T HA -0.309 nan 4.350 nan 0.000 0.269 107 T C 2.252 176.916 174.700 -0.061 0.000 1.042 107 T CA 5.471 67.516 62.100 -0.091 0.000 1.140 107 T CB -0.599 68.269 68.868 0.000 0.000 0.864 107 T HN 0.117 8.326 8.240 0.073 0.074 0.455 108 I N 1.386 121.942 120.570 -0.023 0.000 2.252 108 I HA -0.578 nan 4.170 nan 0.000 0.245 108 I C 1.161 177.287 176.117 0.016 0.000 1.102 108 I CA 4.540 65.833 61.300 -0.011 0.000 1.385 108 I CB -0.273 37.724 38.000 -0.006 0.000 1.064 108 I HN -0.178 8.030 8.210 -0.003 0.000 0.414 109 D N 0.132 120.558 120.400 0.042 0.000 2.178 109 D HA -0.217 nan 4.640 nan 0.000 0.202 109 D C 2.550 178.912 176.300 0.103 0.000 0.974 109 D CA 3.413 57.500 54.000 0.145 0.000 0.841 109 D CB -0.254 40.671 40.800 0.209 0.000 0.953 109 D HN -0.466 7.928 8.370 0.040 0.000 0.478 110 L N -0.705 120.471 121.223 -0.078 0.000 1.994 110 L HA -0.339 nan 4.340 nan 0.000 0.208 110 L C 1.425 178.259 176.870 -0.061 0.000 1.071 110 L CA 3.615 58.369 54.840 -0.144 0.000 0.745 110 L CB 0.044 41.904 42.059 -0.331 0.000 0.892 110 L HN 0.398 8.530 8.230 -0.164 0.000 0.431 111 T N -3.305 111.260 114.554 0.017 0.000 2.915 111 T HA -0.350 nan 4.350 nan 0.000 0.269 111 T C 1.998 176.763 174.700 0.109 0.000 1.071 111 T CA 3.971 66.158 62.100 0.144 0.000 1.132 111 T CB -1.023 67.933 68.868 0.146 0.000 0.878 111 T HN -0.126 8.109 8.240 -0.008 0.000 0.479 112 D N 2.195 122.621 120.400 0.044 0.000 2.097 112 D HA -0.253 nan 4.640 nan 0.000 0.195 112 D C 1.599 177.848 176.300 -0.084 0.000 0.989 112 D CA 2.958 56.982 54.000 0.040 0.000 0.827 112 D CB -0.178 40.712 40.800 0.149 0.000 0.966 112 D HN -0.227 8.161 8.370 0.045 0.009 0.456 113 S N -0.212 115.311 115.700 -0.294 0.000 2.359 113 S HA -0.377 nan 4.470 nan 0.000 0.223 113 S C 2.300 176.649 174.600 -0.418 0.000 1.039 113 S CA 3.755 61.506 58.200 -0.749 0.000 1.042 113 S CB -0.055 62.669 63.200 -0.794 0.000 0.915 113 S HN 0.092 8.200 8.310 -0.155 0.110 0.439 114 E N 0.387 120.408 120.200 -0.299 0.000 2.118 114 E HA -0.365 nan 4.350 nan 0.000 0.195 114 E C 2.280 178.573 176.600 -0.512 0.000 0.992 114 E CA 2.526 58.696 56.400 -0.385 0.000 0.804 114 E CB -0.528 28.923 29.700 -0.414 0.000 0.741 114 E HN -0.338 7.890 8.360 -0.219 0.000 0.458 115 M N 0.143 119.518 119.600 -0.376 0.000 2.067 115 M HA -0.365 nan 4.480 nan 0.000 0.260 115 M C 1.773 178.009 176.300 -0.105 0.000 1.069 115 M CA 2.858 58.017 55.300 -0.235 0.000 1.117 115 M CB -0.159 32.413 32.600 -0.047 0.000 1.334 115 M HN -0.365 7.795 8.290 -0.204 0.008 0.407 116 N N -1.363 117.297 118.700 -0.068 0.000 2.223 116 N HA -0.349 nan 4.740 nan 0.000 0.185 116 N C 1.953 177.525 175.510 0.103 0.000 1.016 116 N CA 3.538 56.648 53.050 0.100 0.000 0.863 116 N CB 0.067 38.613 38.487 0.097 0.000 0.983 116 N HN -0.075 8.231 8.380 -0.124 0.000 0.429 117 K N 0.105 120.471 120.400 -0.058 0.000 2.057 117 K HA -0.342 nan 4.320 nan 0.000 0.206 117 K C 2.335 178.933 176.600 -0.004 0.000 1.050 117 K CA 3.367 59.627 56.287 -0.045 0.000 0.935 117 K CB -0.129 32.295 32.500 -0.125 0.000 0.715 117 K HN -0.036 7.999 8.250 -0.163 0.117 0.439 118 L N -0.065 121.125 121.223 -0.056 0.000 2.083 118 L HA -0.328 nan 4.340 nan 0.000 0.209 118 L C 1.282 178.205 176.870 0.088 0.000 1.083 118 L CA 2.967 57.791 54.840 -0.028 0.000 0.752 118 L CB -0.500 41.477 42.059 -0.135 0.000 0.899 118 L HN -0.187 7.955 8.230 -0.146 0.000 0.433 119 F N 0.285 120.269 119.950 0.057 0.000 2.075 119 F HA -0.495 nan 4.527 nan 0.000 0.297 119 F C 1.333 177.265 175.800 0.220 0.000 1.113 119 F CA 4.241 62.355 58.000 0.191 0.000 1.218 119 F CB 0.094 39.242 39.000 0.247 0.000 0.984 119 F HN -0.207 8.179 8.300 0.269 0.076 0.472 120 E N -1.567 118.789 120.200 0.261 0.000 2.118 120 E HA -0.451 nan 4.350 nan 0.000 0.195 120 E C 2.529 179.140 176.600 0.018 0.000 0.992 120 E CA 3.349 59.835 56.400 0.144 0.000 0.804 120 E CB -0.724 29.069 29.700 0.155 0.000 0.741 120 E HN 0.050 8.635 8.360 0.375 0.000 0.458 121 K N -0.041 120.366 120.400 0.012 0.000 2.025 121 K HA -0.262 nan 4.320 nan 0.000 0.207 121 K C 2.452 179.014 176.600 -0.064 0.000 1.049 121 K CA 3.379 59.658 56.287 -0.014 0.000 0.933 121 K CB -0.036 32.467 32.500 0.006 0.000 0.714 121 K HN 0.108 8.362 8.250 0.042 0.021 0.438 122 T N 2.223 116.727 114.554 -0.082 0.000 2.788 122 T HA -0.259 nan 4.350 nan 0.000 0.268 122 T C 1.903 176.320 174.700 -0.472 0.000 1.044 122 T CA 4.434 66.417 62.100 -0.195 0.000 1.139 122 T CB -0.747 68.094 68.868 -0.045 0.000 0.867 122 T HN -0.076 8.146 8.240 -0.029 0.000 0.454 123 R N 1.487 121.719 120.500 -0.446 0.000 2.097 123 R HA -0.468 nan 4.340 nan 0.000 0.236 123 R C 1.977 178.121 176.300 -0.260 0.000 1.135 123 R CA 3.675 59.527 56.100 -0.413 0.000 0.934 123 R CB -0.066 30.191 30.300 -0.073 0.000 0.846 123 R HN 0.066 8.151 8.270 -0.309 0.000 0.431 124 R N -3.053 117.362 120.500 -0.142 0.000 2.105 124 R HA -0.336 nan 4.340 nan 0.000 0.239 124 R C 2.888 179.123 176.300 -0.108 0.000 1.135 124 R CA 2.948 58.993 56.100 -0.093 0.000 0.967 124 R CB -0.353 29.917 30.300 -0.051 0.000 0.861 124 R HN -0.221 7.980 8.270 -0.115 0.000 0.442 125 Q N -0.106 119.619 119.800 -0.125 0.000 2.123 125 Q HA -0.229 nan 4.340 nan 0.000 0.199 125 Q C 1.205 177.186 176.000 -0.031 0.000 0.966 125 Q CA 2.594 58.362 55.803 -0.060 0.000 0.845 125 Q CB -0.051 28.644 28.738 -0.072 0.000 0.907 125 Q HN -0.666 7.397 8.270 -0.160 0.111 0.439 126 L N -4.108 116.983 121.223 -0.220 0.000 2.465 126 L HA -0.189 nan 4.340 nan 0.000 0.224 126 L C 0.509 177.384 176.870 0.010 0.000 1.145 126 L CA 0.706 55.432 54.840 -0.191 0.000 0.834 126 L CB -0.172 41.600 42.059 -0.478 0.000 0.944 126 L HN -0.466 7.558 8.230 -0.342 0.000 0.451 127 R N -2.974 117.493 120.500 -0.054 0.000 3.682 127 R HA -0.540 nan 4.340 nan 0.000 0.519 127 R C 1.577 177.899 176.300 0.036 0.000 0.241 127 R CA 2.420 58.488 56.100 -0.054 0.000 1.619 127 R CB -1.427 28.746 30.300 -0.212 0.000 0.923 127 R HN -0.815 7.242 8.270 -0.109 0.148 0.598 128 E N 0.407 120.670 120.200 0.106 0.000 2.463 128 E HA 0.038 nan 4.350 nan 0.000 0.191 128 E C 0.977 177.645 176.600 0.114 0.000 1.083 128 E CA 0.524 56.993 56.400 0.115 0.000 0.872 128 E CB -0.595 29.194 29.700 0.147 0.000 0.966 128 E HN 0.430 8.875 8.360 0.142 0.000 0.491 129 N N -1.198 117.604 118.700 0.171 0.000 2.299 129 N HA 0.077 nan 4.740 nan 0.000 0.187 129 N C -1.671 173.974 175.510 0.224 0.000 1.099 129 N CA 0.120 53.314 53.050 0.239 0.000 0.867 129 N CB 0.978 39.702 38.487 0.395 0.000 0.974 129 N HN -0.010 8.380 8.380 0.165 0.089 0.477 130 A N -2.569 120.345 122.820 0.156 0.000 2.556 130 A HA 0.547 nan 4.320 nan 0.000 0.294 130 A C -1.979 175.763 177.584 0.263 0.000 1.091 130 A CA -0.788 51.361 52.037 0.188 0.000 0.704 130 A CB 2.897 21.888 19.000 -0.014 0.000 1.300 130 A HN -0.876 7.291 8.150 0.110 0.049 0.406 131 E N -1.014 119.403 120.200 0.361 0.000 2.256 131 E HA 0.192 nan 4.350 nan 0.000 0.267 131 E C -1.843 174.949 176.600 0.321 0.000 0.892 131 E CA -1.921 54.675 56.400 0.327 0.000 0.775 131 E CB 3.860 33.768 29.700 0.347 0.000 1.207 131 E HN 0.313 8.865 8.360 0.320 0.000 0.420 132 E N 4.908 125.264 120.200 0.260 0.000 2.180 132 E HA 0.004 nan 4.350 nan 0.000 0.283 132 E C -0.229 176.395 176.600 0.040 0.000 1.061 132 E CA 0.311 56.777 56.400 0.109 0.000 0.861 132 E CB 0.332 30.098 29.700 0.109 0.000 1.056 132 E HN 0.309 8.809 8.360 0.233 0.000 0.407 133 M N 6.437 126.034 119.600 -0.006 0.000 2.686 133 M HA -0.125 nan 4.480 nan 0.000 0.246 133 M C 0.631 176.918 176.300 -0.022 0.000 1.096 133 M CA 1.130 56.433 55.300 0.004 0.000 1.076 133 M CB 0.280 32.884 32.600 0.007 0.000 1.504 133 M HN 0.787 9.047 8.290 -0.050 0.000 0.524 134 G N -2.237 106.519 108.800 -0.073 0.000 2.179 134 G HA2 -0.413 nan 3.960 nan 0.000 0.260 134 G HA3 -0.413 nan 3.960 nan 0.000 0.260 134 G C -0.414 174.440 174.900 -0.076 0.000 0.977 134 G CA 0.469 45.500 45.100 -0.116 0.000 0.641 134 G HN 0.406 8.657 8.290 -0.093 -0.017 0.533 135 N N -0.404 118.285 118.700 -0.017 0.000 2.351 135 N HA 0.078 nan 4.740 nan 0.000 0.254 135 N C 0.734 176.307 175.510 0.106 0.000 1.241 135 N CA -2.259 50.828 53.050 0.062 0.000 0.883 135 N CB -0.252 38.262 38.487 0.044 0.000 1.202 135 N HN -0.414 7.879 8.380 -0.030 0.069 0.512 136 G N -0.903 107.954 108.800 0.095 0.000 2.184 136 G HA2 -0.396 nan 3.960 nan 0.000 0.264 136 G HA3 -0.396 nan 3.960 nan 0.000 0.264 136 G C -0.429 174.573 174.900 0.171 0.000 0.975 136 G CA 0.892 46.092 45.100 0.167 0.000 0.642 136 G HN -0.313 7.879 8.290 -0.055 0.065 0.536 137 C N 0.965 120.287 119.300 0.038 0.000 2.411 137 C HA 0.340 nan 4.460 nan 0.000 0.330 137 C C -1.114 173.792 174.990 -0.141 0.000 1.224 137 C CA -0.653 58.381 59.018 0.027 0.000 1.770 137 C CB 0.860 28.645 27.740 0.076 0.000 2.297 137 C HN -0.295 8.173 8.230 0.015 -0.229 0.507 138 F N 1.182 121.205 119.950 0.122 0.000 2.422 138 F HA 0.379 nan 4.527 nan 0.000 0.333 138 F C -1.019 174.759 175.800 -0.038 0.000 1.095 138 F CA -0.860 57.162 58.000 0.037 0.000 1.038 138 F CB 1.918 40.900 39.000 -0.029 0.000 1.156 138 F HN 0.268 8.713 8.300 0.242 0.000 0.483 139 K N 3.607 124.061 120.400 0.090 0.000 2.264 139 K HA 0.282 nan 4.320 nan 0.000 0.277 139 K C -1.309 175.133 176.600 -0.263 0.000 1.067 139 K CA -1.323 54.871 56.287 -0.155 0.000 0.900 139 K CB 0.479 32.814 32.500 -0.274 0.000 1.124 139 K HN 0.845 9.188 8.250 0.154 0.000 0.469 140 I N 7.597 128.005 120.570 -0.270 0.000 2.337 140 I HA 0.005 nan 4.170 nan 0.000 0.291 140 I C 0.484 176.382 176.117 -0.365 0.000 1.046 140 I CA -0.104 61.017 61.300 -0.298 0.000 1.324 140 I CB 0.161 37.922 38.000 -0.400 0.000 1.409 140 I HN 0.529 8.602 8.210 -0.228 0.000 0.494 141 Y N 9.820 130.053 120.300 -0.112 0.000 2.871 141 Y HA -0.181 nan 4.550 nan 0.000 0.378 141 Y C -1.880 174.043 175.900 0.037 0.000 1.069 141 Y CA -0.021 58.052 58.100 -0.045 0.000 1.662 141 Y CB -2.045 36.395 38.460 -0.033 0.000 1.561 141 Y HN 0.399 8.791 8.280 0.186 0.000 0.483 142 H N -7.079 112.029 119.070 0.065 0.000 3.014 142 H HA 0.229 nan 4.556 nan 0.000 0.337 142 H C -1.947 173.392 175.328 0.017 0.000 1.320 142 H CA -2.230 53.859 56.048 0.068 0.000 1.128 142 H CB 2.144 31.968 29.762 0.103 0.000 1.862 142 H HN -0.627 7.397 8.280 -0.292 0.080 0.536 143 K N 0.833 121.379 120.400 0.244 0.000 2.402 143 K HA -0.104 nan 4.320 nan 0.000 0.285 143 K C -0.973 175.731 176.600 0.173 0.000 1.054 143 K CA 0.255 56.630 56.287 0.145 0.000 1.001 143 K CB -0.102 32.486 32.500 0.147 0.000 0.946 143 K HN -0.019 8.852 8.250 0.303 -0.439 0.473 144 c N 7.277 125.880 118.600 0.004 0.000 2.386 144 c HA 0.304 nan 4.570 nan 0.000 0.318 144 c C -1.236 172.857 174.090 0.005 0.000 1.128 144 c CA -2.149 54.169 56.329 -0.018 0.000 1.438 144 c CB 1.158 43.533 42.510 -0.224 0.000 1.987 144 c HN 0.369 8.569 8.230 -0.049 0.000 0.426 145 D N 7.426 127.857 120.400 0.051 0.000 2.414 145 D HA -0.044 nan 4.640 nan 0.000 0.259 145 D C 0.702 177.012 176.300 0.016 0.000 1.269 145 D CA -0.872 53.155 54.000 0.044 0.000 1.028 145 D CB 1.070 41.904 40.800 0.057 0.000 1.093 145 D HN 0.092 8.516 8.370 0.091 0.000 0.545 146 N N -0.639 118.075 118.700 0.024 0.000 2.205 146 N HA -0.391 nan 4.740 nan 0.000 0.186 146 N C 2.060 177.547 175.510 -0.038 0.000 1.015 146 N CA 3.225 56.272 53.050 -0.006 0.000 0.862 146 N CB -0.204 38.301 38.487 0.030 0.000 0.986 146 N HN 0.170 8.907 8.380 0.040 -0.332 0.429 147 A N -0.155 122.666 122.820 0.000 0.000 1.970 147 A HA -0.085 nan 4.320 nan 0.000 0.216 147 A C 1.936 179.530 177.584 0.017 0.000 1.170 147 A CA 2.741 54.782 52.037 0.007 0.000 0.645 147 A CB -0.790 18.227 19.000 0.029 0.000 0.816 147 A HN -0.308 8.015 8.150 0.021 -0.160 0.447 148 c N -0.387 118.239 118.600 0.042 0.000 2.436 148 c HA -0.286 nan 4.570 nan 0.000 0.277 148 c C 2.226 176.299 174.090 -0.029 0.000 1.241 148 c CA 3.574 59.951 56.329 0.080 0.000 1.721 148 c CB -1.317 41.246 42.510 0.089 0.000 2.043 148 c HN -0.422 8.031 8.230 0.048 -0.194 0.472 149 I N 0.548 121.026 120.570 -0.154 0.000 2.264 149 I HA -0.484 nan 4.170 nan 0.000 0.248 149 I C 2.163 178.103 176.117 -0.296 0.000 1.111 149 I CA 2.694 63.803 61.300 -0.318 0.000 1.382 149 I CB -1.726 35.914 38.000 -0.600 0.000 1.060 149 I HN 0.293 8.424 8.210 -0.132 0.000 0.418 150 E N -0.326 119.756 120.200 -0.195 0.000 2.110 150 E HA -0.307 nan 4.350 nan 0.000 0.193 150 E C 2.610 179.147 176.600 -0.104 0.000 0.988 150 E CA 2.959 59.271 56.400 -0.147 0.000 0.804 150 E CB -0.534 29.120 29.700 -0.076 0.000 0.745 150 E HN -0.006 8.191 8.360 -0.158 0.068 0.458 151 S N -0.134 115.545 115.700 -0.036 0.000 2.406 151 S HA -0.206 nan 4.470 nan 0.000 0.228 151 S C 2.329 176.937 174.600 0.013 0.000 1.020 151 S CA 3.729 61.947 58.200 0.029 0.000 0.965 151 S CB -0.573 62.700 63.200 0.122 0.000 0.798 151 S HN -0.154 8.055 8.310 -0.017 0.091 0.488 152 I N 3.082 123.601 120.570 -0.085 0.000 2.202 152 I HA -0.452 nan 4.170 nan 0.000 0.242 152 I C 2.605 178.561 176.117 -0.267 0.000 1.091 152 I CA 3.643 64.811 61.300 -0.219 0.000 1.368 152 I CB -0.375 37.371 38.000 -0.424 0.000 1.058 152 I HN -0.438 7.709 8.210 -0.105 0.000 0.410 153 R N -0.370 119.885 120.500 -0.407 0.000 2.070 153 R HA -0.372 nan 4.340 nan 0.000 0.233 153 R C 1.475 177.683 176.300 -0.152 0.000 1.137 153 R CA 3.425 59.237 56.100 -0.481 0.000 0.945 153 R CB -0.097 29.894 30.300 -0.515 0.000 0.845 153 R HN -0.072 7.958 8.270 -0.401 0.000 0.430 154 N N -4.368 114.277 118.700 -0.092 0.000 2.434 154 N HA -0.065 nan 4.740 nan 0.000 0.196 154 N C 0.297 175.807 175.510 -0.000 0.000 1.183 154 N CA -0.590 52.446 53.050 -0.022 0.000 0.849 154 N CB -0.272 38.207 38.487 -0.014 0.000 0.992 154 N HN -0.231 8.081 8.380 -0.113 0.000 0.460 155 G N -2.291 106.507 108.800 -0.003 0.000 2.143 155 G HA2 -0.350 nan 3.960 nan 0.000 0.248 155 G HA3 -0.350 nan 3.960 nan 0.000 0.248 155 G C 0.184 175.112 174.900 0.048 0.000 0.991 155 G CA 0.538 45.653 45.100 0.024 0.000 0.689 155 G HN -0.291 7.783 8.290 -0.037 0.194 0.522 156 T N -4.641 109.948 114.554 0.059 0.000 3.129 156 T HA 0.088 nan 4.350 nan 0.000 0.267 156 T C -0.223 174.542 174.700 0.108 0.000 1.018 156 T CA -1.525 60.613 62.100 0.064 0.000 0.903 156 T CB 0.536 69.425 68.868 0.036 0.000 1.067 156 T HN -0.273 8.124 8.240 0.049 -0.128 0.549 157 Y N 3.365 123.672 120.300 0.012 0.000 2.620 157 Y HA -0.205 nan 4.550 nan 0.000 0.330 157 Y C -1.066 174.889 175.900 0.092 0.000 1.186 157 Y CA 0.629 58.760 58.100 0.052 0.000 1.467 157 Y CB 0.869 39.337 38.460 0.013 0.000 1.262 157 Y HN -0.741 7.610 8.280 0.223 0.062 0.550 158 D N 7.455 127.662 120.400 -0.323 0.000 2.373 158 D HA 0.082 nan 4.640 nan 0.000 0.227 158 D C -0.045 175.969 176.300 -0.477 0.000 1.091 158 D CA -1.694 52.146 54.000 -0.266 0.000 0.840 158 D CB 0.993 41.657 40.800 -0.228 0.000 1.060 158 D HN 0.059 8.232 8.370 -0.328 0.000 0.502 159 H N 2.995 121.905 119.070 -0.266 0.000 2.423 159 H HA -0.155 nan 4.556 nan 0.000 0.297 159 H C 1.757 177.048 175.328 -0.062 0.000 1.075 159 H CA 2.219 58.213 56.048 -0.090 0.000 1.342 159 H CB 0.171 30.019 29.762 0.144 0.000 1.395 159 H HN 0.436 8.845 8.280 0.215 0.000 0.530 160 D N 0.208 120.032 120.400 -0.961 0.000 2.144 160 D HA -0.239 nan 4.640 nan 0.000 0.199 160 D C 2.717 178.759 176.300 -0.430 0.000 0.984 160 D CA 3.550 57.129 54.000 -0.703 0.000 0.834 160 D CB -0.127 40.371 40.800 -0.503 0.000 0.955 160 D HN -0.056 8.078 8.370 -0.809 -0.250 0.465 161 V N -1.271 118.350 119.914 -0.488 0.000 2.380 161 V HA -0.259 nan 4.120 nan 0.000 0.251 161 V C 1.160 176.823 176.094 -0.717 0.000 1.063 161 V CA 2.813 64.718 62.300 -0.658 0.000 1.055 161 V CB -0.268 30.973 31.823 -0.969 0.000 0.657 161 V HN -0.442 7.456 8.190 -0.476 0.006 0.455 162 Y N -7.534 112.546 120.300 -0.367 0.000 2.557 162 Y HA 0.302 nan 4.550 nan 0.000 0.247 162 Y C 0.314 176.093 175.900 -0.202 0.000 1.164 162 Y CA -1.725 56.143 58.100 -0.386 0.000 1.218 162 Y CB -0.165 37.750 38.460 -0.908 0.000 1.210 162 Y HN -0.550 7.450 8.280 -0.239 0.137 0.529 163 R N 2.139 122.622 120.500 -0.030 0.000 2.091 163 R HA -0.443 nan 4.340 nan 0.000 0.238 163 R C 1.266 177.593 176.300 0.045 0.000 1.136 163 R CA 4.555 60.676 56.100 0.037 0.000 0.959 163 R CB -0.368 29.923 30.300 -0.015 0.000 0.856 163 R HN -0.454 7.610 8.270 -0.141 0.122 0.437 164 D N -2.491 117.913 120.400 0.007 0.000 2.144 164 D HA -0.242 nan 4.640 nan 0.000 0.200 164 D C 1.887 178.216 176.300 0.047 0.000 0.978 164 D CA 3.936 57.951 54.000 0.025 0.000 0.833 164 D CB -0.630 40.171 40.800 0.002 0.000 0.961 164 D HN 0.194 8.543 8.370 -0.035 0.000 0.470 165 E N 1.046 121.277 120.200 0.053 0.000 2.038 165 E HA -0.317 nan 4.350 nan 0.000 0.195 165 E C 1.668 178.347 176.600 0.130 0.000 1.000 165 E CA 2.826 59.281 56.400 0.092 0.000 0.803 165 E CB -0.015 29.756 29.700 0.120 0.000 0.750 165 E HN -0.237 8.139 8.360 0.027 0.000 0.448 166 A N -0.272 122.647 122.820 0.164 0.000 1.858 166 A HA -0.248 nan 4.320 nan 0.000 0.216 166 A C 2.259 179.867 177.584 0.040 0.000 1.190 166 A CA 3.223 55.370 52.037 0.184 0.000 0.617 166 A CB -0.663 18.489 19.000 0.254 0.000 0.827 166 A HN 0.115 8.358 8.150 0.155 0.000 0.443 167 L N -2.522 118.722 121.223 0.036 0.000 2.127 167 L HA -0.522 nan 4.340 nan 0.000 0.211 167 L C 2.282 179.168 176.870 0.027 0.000 1.089 167 L CA 2.979 57.825 54.840 0.011 0.000 0.757 167 L CB -0.759 41.371 42.059 0.118 0.000 0.899 167 L HN 0.261 8.536 8.230 0.074 0.000 0.434 168 N N -0.637 118.092 118.700 0.050 0.000 2.058 168 N HA -0.362 nan 4.740 nan 0.000 0.191 168 N C 2.020 177.549 175.510 0.032 0.000 1.037 168 N CA 3.637 56.721 53.050 0.056 0.000 0.848 168 N CB -0.054 38.469 38.487 0.059 0.000 1.021 168 N HN -0.047 8.369 8.380 0.060 0.000 0.422 169 N N -1.086 117.635 118.700 0.034 0.000 2.149 169 N HA -0.357 nan 4.740 nan 0.000 0.188 169 N C 1.203 176.676 175.510 -0.061 0.000 1.019 169 N CA 3.037 56.121 53.050 0.057 0.000 0.857 169 N CB 0.170 38.753 38.487 0.161 0.000 0.997 169 N HN -0.327 8.087 8.380 0.056 0.000 0.426 170 R N -2.730 117.580 120.500 -0.317 0.000 2.080 170 R HA -0.103 nan 4.340 nan 0.000 0.222 170 R C 1.135 177.082 176.300 -0.589 0.000 1.107 170 R CA 2.412 58.006 56.100 -0.843 0.000 0.980 170 R CB 0.763 30.348 30.300 -1.191 0.000 0.879 170 R HN -0.197 7.903 8.270 -0.234 0.030 0.439 171 F N -3.467 116.399 119.950 -0.141 0.000 2.403 171 F HA 0.149 nan 4.527 nan 0.000 0.263 171 F C 1.391 177.166 175.800 -0.041 0.000 1.020 171 F CA 0.659 58.609 58.000 -0.083 0.000 1.091 171 F CB 0.118 39.084 39.000 -0.057 0.000 1.141 171 F HN -0.380 7.810 8.300 -0.185 0.000 0.633 172 Q N -1.884 118.034 119.800 0.195 0.000 2.062 172 Q HA -0.479 nan 4.340 nan 0.000 0.216 172 Q C 2.207 178.255 176.000 0.080 0.000 1.052 172 Q CA 2.755 58.624 55.803 0.110 0.000 0.910 172 Q CB 0.202 28.989 28.738 0.082 0.000 1.043 172 Q HN -0.327 8.075 8.270 0.220 0.000 0.425 173 I N -3.467 117.142 120.570 0.066 0.000 4.792 173 I HA -0.457 nan 4.170 nan 0.000 0.050 173 I C 0.667 176.813 176.117 0.048 0.000 0.633 173 I CA 2.629 63.963 61.300 0.056 0.000 0.487 173 I CB -0.800 37.235 38.000 0.058 0.000 0.488 173 I HN -0.199 8.049 8.210 0.063 0.000 0.159 174 K N -1.715 118.714 120.400 0.048 0.000 2.929 174 K HA 0.213 nan 4.320 nan 0.000 0.155 174 K C -0.357 176.264 176.600 0.034 0.000 1.096 174 K CA -0.115 56.194 56.287 0.037 0.000 1.123 174 K CB 1.062 33.582 32.500 0.033 0.000 0.757 174 K HN 0.203 8.486 8.250 0.055 0.000 0.405 175 G N 0.000 108.824 108.800 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 45.119 45.100 0.032 0.000 0.502 175 G HN 0.000 8.319 8.290 0.049 0.000 0.925