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 1hgj_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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 L N 0.530 121.724 121.223 -0.048 0.000 2.201 2 L HA -0.129 nan 4.340 nan 0.000 0.212 2 L C 0.972 177.517 176.870 -0.541 0.000 1.105 2 L CA 2.270 56.917 54.840 -0.322 0.000 0.775 2 L CB 0.532 42.284 42.059 -0.513 0.000 0.913 2 L HN -0.123 8.436 8.230 0.043 -0.303 0.440 3 F N -4.443 115.510 119.950 0.005 0.000 2.714 3 F HA 0.087 nan 4.527 nan 0.000 0.294 3 F C 0.938 176.758 175.800 0.033 0.000 1.120 3 F CA -0.418 57.597 58.000 0.026 0.000 1.398 3 F CB 0.812 39.829 39.000 0.028 0.000 1.120 3 F HN -0.410 8.301 8.300 0.279 -0.244 0.589 4 G N -1.409 107.450 108.800 0.100 0.000 2.176 4 G HA2 -0.425 nan 3.960 nan 0.000 0.252 4 G HA3 -0.425 nan 3.960 nan 0.000 0.252 4 G C -0.641 174.215 174.900 -0.073 0.000 1.024 4 G CA 0.340 45.460 45.100 0.032 0.000 0.755 4 G HN 0.012 8.754 8.290 0.103 -0.390 0.507 5 A N 1.163 123.846 122.820 -0.227 0.000 1.864 5 A HA 0.222 nan 4.320 nan 0.000 0.213 5 A C -0.107 177.103 177.584 -0.623 0.000 1.266 5 A CA 1.117 52.630 52.037 -0.874 0.000 0.612 5 A CB 0.870 19.522 19.000 -0.580 0.000 0.940 5 A HN 0.045 8.426 8.150 -0.043 -0.256 0.463 6 I N -0.846 119.530 120.570 -0.323 0.000 2.618 6 I HA -0.408 nan 4.170 nan 0.000 0.284 6 I C -0.119 175.882 176.117 -0.193 0.000 1.146 6 I CA 1.669 62.826 61.300 -0.238 0.000 1.425 6 I CB -0.049 37.869 38.000 -0.136 0.000 1.383 6 I HN -0.466 7.902 8.210 -0.214 -0.286 0.562 7 A N 4.194 126.901 122.820 -0.188 0.000 2.798 7 A HA -0.326 nan 4.320 nan 0.000 0.282 7 A C -1.075 176.434 177.584 -0.124 0.000 1.464 7 A CA 0.987 52.943 52.037 -0.135 0.000 0.844 7 A CB -1.244 17.696 19.000 -0.101 0.000 1.006 7 A HN 0.551 8.572 8.150 -0.215 0.000 0.577 8 G N -2.085 106.608 108.800 -0.178 0.000 3.259 8 G HA2 0.228 nan 3.960 nan 0.000 0.193 8 G HA3 0.228 nan 3.960 nan 0.000 0.193 8 G C -0.312 174.514 174.900 -0.124 0.000 1.457 8 G CA -0.291 44.730 45.100 -0.132 0.000 0.771 8 G HN -0.360 7.764 8.290 -0.252 0.016 0.765 9 F N -0.474 119.407 119.950 -0.115 0.000 2.451 9 F HA 0.047 nan 4.527 nan 0.000 0.299 9 F C 0.037 175.745 175.800 -0.154 0.000 1.101 9 F CA 0.711 58.624 58.000 -0.144 0.000 1.436 9 F CB 0.533 39.407 39.000 -0.209 0.000 1.074 9 F HN -0.017 8.065 8.300 -0.202 0.098 0.553 10 I N 1.098 121.386 120.570 -0.470 0.000 2.291 10 I HA -0.081 nan 4.170 nan 0.000 0.290 10 I C 0.499 176.491 176.117 -0.210 0.000 1.050 10 I CA -0.277 60.832 61.300 -0.318 0.000 1.245 10 I CB -0.080 37.624 38.000 -0.494 0.000 1.405 10 I HN -0.318 7.418 8.210 -0.723 0.040 0.478 11 E N 8.082 128.220 120.200 -0.103 0.000 2.097 11 E HA -0.352 nan 4.350 nan 0.000 0.196 11 E C -0.669 175.879 176.600 -0.086 0.000 1.000 11 E CA 2.485 58.843 56.400 -0.070 0.000 0.804 11 E CB 0.168 29.856 29.700 -0.021 0.000 0.740 11 E HN 0.756 9.080 8.360 -0.059 0.000 0.454 12 N N -4.304 114.334 118.700 -0.103 0.000 3.046 12 N HA -0.011 nan 4.740 nan 0.000 0.243 12 N C -1.244 174.156 175.510 -0.183 0.000 1.452 12 N CA -0.583 52.400 53.050 -0.111 0.000 0.882 12 N CB 1.098 39.558 38.487 -0.045 0.000 1.425 12 N HN -0.481 7.835 8.380 -0.107 0.000 0.517 13 G N -2.135 106.555 108.800 -0.184 0.000 2.580 13 G HA2 0.134 nan 3.960 nan 0.000 0.278 13 G HA3 0.134 nan 3.960 nan 0.000 0.278 13 G C -0.753 174.102 174.900 -0.076 0.000 1.212 13 G CA -0.862 44.078 45.100 -0.266 0.000 0.939 13 G HN -0.030 8.176 8.290 -0.140 0.000 0.513 14 W N -0.529 120.734 121.300 -0.062 0.000 2.291 14 W HA 0.233 nan 4.660 nan 0.000 0.312 14 W C 1.077 177.564 176.519 -0.053 0.000 1.061 14 W CA -2.874 54.444 57.345 -0.045 0.000 1.296 14 W CB -0.854 28.590 29.460 -0.026 0.000 1.223 14 W HN 0.086 8.158 8.180 -0.179 0.000 0.421 15 E N 5.236 125.525 120.200 0.149 0.000 2.268 15 E HA -0.236 nan 4.350 nan 0.000 0.195 15 E C 1.221 177.861 176.600 0.066 0.000 0.995 15 E CA 2.046 58.484 56.400 0.063 0.000 0.836 15 E CB -0.227 29.490 29.700 0.030 0.000 0.763 15 E HN 0.595 9.043 8.360 0.147 0.000 0.491 16 G N -1.716 107.136 108.800 0.087 0.000 2.650 16 G HA2 -0.106 nan 3.960 nan 0.000 0.214 16 G HA3 -0.106 nan 3.960 nan 0.000 0.214 16 G C -1.173 173.771 174.900 0.073 0.000 1.136 16 G CA -0.553 44.575 45.100 0.046 0.000 0.789 16 G HN -0.012 8.315 8.290 0.114 0.031 0.536 17 M N 1.783 121.473 119.600 0.150 0.000 2.193 17 M HA -0.062 nan 4.480 nan 0.000 0.342 17 M C -0.626 175.740 176.300 0.111 0.000 1.413 17 M CA 0.505 55.906 55.300 0.168 0.000 1.191 17 M CB 0.240 33.022 32.600 0.304 0.000 1.633 17 M HN -0.633 7.708 8.290 0.182 0.058 0.458 18 I N 1.952 122.576 120.570 0.089 0.000 4.139 18 I HA 0.157 nan 4.170 nan 0.000 0.335 18 I C 0.174 176.344 176.117 0.087 0.000 1.327 18 I CA 0.618 61.962 61.300 0.072 0.000 1.112 18 I CB 0.290 38.320 38.000 0.049 0.000 1.058 18 I HN 0.349 8.610 8.210 0.086 0.000 0.396 19 D N -0.538 119.922 120.400 0.101 0.000 2.340 19 D HA 0.107 nan 4.640 nan 0.000 0.217 19 D C 0.313 176.685 176.300 0.119 0.000 1.081 19 D CA -0.244 53.815 54.000 0.098 0.000 0.842 19 D CB 0.265 41.118 40.800 0.089 0.000 0.934 19 D HN -0.020 8.366 8.370 0.109 0.050 0.511 20 G N -3.116 105.778 108.800 0.158 0.000 2.328 20 G HA2 -0.100 nan 3.960 nan 0.000 0.295 20 G HA3 -0.100 nan 3.960 nan 0.000 0.295 20 G C -2.258 172.803 174.900 0.269 0.000 1.413 20 G CA -0.272 44.938 45.100 0.183 0.000 0.817 20 G HN -0.472 7.863 8.290 0.161 0.052 0.546 21 W N -0.515 120.713 121.300 -0.119 0.000 2.704 21 W HA 0.128 nan 4.660 nan 0.000 0.266 21 W C -0.246 175.946 176.519 -0.546 0.000 1.266 21 W CA -0.890 56.234 57.345 -0.369 0.000 1.377 21 W CB 1.264 30.381 29.460 -0.571 0.000 1.082 21 W HN -0.105 8.193 8.180 0.198 0.000 0.608 22 Y N -6.088 114.304 120.300 0.153 0.000 2.545 22 Y HA 0.252 nan 4.550 nan 0.000 0.348 22 Y C -1.393 174.496 175.900 -0.017 0.000 1.002 22 Y CA -1.012 57.084 58.100 -0.008 0.000 1.039 22 Y CB 2.984 41.417 38.460 -0.044 0.000 1.271 22 Y HN -0.761 7.650 8.280 0.218 0.000 0.467 23 G N -1.232 107.594 108.800 0.044 0.000 2.428 23 G HA2 0.443 nan 3.960 nan 0.000 0.304 23 G HA3 0.443 nan 3.960 nan 0.000 0.304 23 G C -2.235 172.670 174.900 0.009 0.000 1.303 23 G CA 0.575 45.708 45.100 0.054 0.000 0.825 23 G HN -0.026 8.236 8.290 -0.048 0.000 0.484 24 F N -1.112 119.083 119.950 0.409 0.000 2.561 24 F HA 0.370 nan 4.527 nan 0.000 0.321 24 F C -1.120 174.851 175.800 0.285 0.000 1.065 24 F CA -1.511 56.724 58.000 0.391 0.000 0.934 24 F CB 3.839 42.990 39.000 0.252 0.000 1.215 24 F HN 0.575 9.239 8.300 0.607 0.000 0.471 25 R N 0.658 121.397 120.500 0.398 0.000 2.628 25 R HA 0.734 nan 4.340 nan 0.000 0.288 25 R C -1.569 174.839 176.300 0.181 0.000 0.980 25 R CA -1.142 54.995 56.100 0.061 0.000 0.891 25 R CB 3.771 33.878 30.300 -0.321 0.000 1.188 25 R HN 0.292 8.883 8.270 0.536 0.000 0.450 26 H N 1.428 120.517 119.070 0.032 0.000 2.949 26 H HA 0.428 nan 4.556 nan 0.000 0.356 26 H C -2.172 173.147 175.328 -0.015 0.000 1.212 26 H CA -1.847 54.215 56.048 0.023 0.000 1.136 26 H CB 3.196 32.962 29.762 0.007 0.000 1.869 26 H HN 0.755 8.858 8.280 -0.295 0.000 0.556 27 Q N 0.196 120.062 119.800 0.110 0.000 2.285 27 Q HA 0.333 nan 4.340 nan 0.000 0.269 27 Q C -1.881 174.191 176.000 0.119 0.000 1.030 27 Q CA -1.027 54.801 55.803 0.041 0.000 0.788 27 Q CB 2.409 31.138 28.738 -0.014 0.000 1.266 27 Q HN 0.144 8.513 8.270 0.165 0.000 0.438 28 N N 3.114 121.899 118.700 0.141 0.000 3.343 28 N HA 0.431 nan 4.740 nan 0.000 0.330 28 N C 1.094 176.628 175.510 0.040 0.000 1.560 28 N CA -0.931 52.162 53.050 0.073 0.000 0.752 28 N CB 2.600 41.133 38.487 0.077 0.000 1.863 28 N HN 0.625 9.082 8.380 0.128 0.000 0.636 29 S N -0.814 114.900 115.700 0.024 0.000 2.419 29 S HA -0.216 nan 4.470 nan 0.000 0.235 29 S C 1.011 175.628 174.600 0.028 0.000 1.019 29 S CA 2.986 61.200 58.200 0.023 0.000 0.982 29 S CB 0.008 63.225 63.200 0.028 0.000 0.789 29 S HN 0.094 8.412 8.310 0.014 0.000 0.490 30 E N -0.386 119.837 120.200 0.039 0.000 2.474 30 E HA 0.054 nan 4.350 nan 0.000 0.195 30 E C 0.042 176.663 176.600 0.035 0.000 1.039 30 E CA -0.448 55.975 56.400 0.038 0.000 0.881 30 E CB 0.451 30.178 29.700 0.045 0.000 0.970 30 E HN -0.418 8.197 8.360 0.051 -0.225 0.486 31 G N -0.628 108.190 108.800 0.030 0.000 2.270 31 G HA2 -0.205 nan 3.960 nan 0.000 0.268 31 G HA3 -0.205 nan 3.960 nan 0.000 0.268 31 G C -2.669 172.204 174.900 -0.044 0.000 1.312 31 G CA -0.549 44.548 45.100 -0.004 0.000 1.050 31 G HN -0.568 7.726 8.290 0.042 0.021 0.474 32 T N -3.017 111.465 114.554 -0.119 0.000 2.942 32 T HA 1.005 nan 4.350 nan 0.000 0.289 32 T C -0.877 173.575 174.700 -0.413 0.000 1.044 32 T CA -2.539 59.403 62.100 -0.263 0.000 1.023 32 T CB 2.436 71.192 68.868 -0.186 0.000 1.123 32 T HN -0.097 8.086 8.240 -0.095 0.000 0.512 33 G N -1.439 106.930 108.800 -0.718 0.000 2.646 33 G HA2 0.208 nan 3.960 nan 0.000 0.291 33 G HA3 0.208 nan 3.960 nan 0.000 0.291 33 G C -3.556 171.164 174.900 -0.299 0.000 1.445 33 G CA 0.432 45.252 45.100 -0.466 0.000 0.814 33 G HN 0.057 7.857 8.290 -0.816 0.000 0.495 34 Q N -0.817 118.926 119.800 -0.095 0.000 2.397 34 Q HA 0.813 nan 4.340 nan 0.000 0.275 34 Q C -2.207 173.859 176.000 0.109 0.000 1.090 34 Q CA -1.793 53.995 55.803 -0.025 0.000 0.809 34 Q CB 3.507 32.168 28.738 -0.128 0.000 1.362 34 Q HN 0.273 8.507 8.270 -0.060 0.000 0.431 35 A N 2.987 125.940 122.820 0.221 0.000 2.491 35 A HA 0.362 nan 4.320 nan 0.000 0.293 35 A C -2.269 175.505 177.584 0.317 0.000 1.047 35 A CA -0.185 51.996 52.037 0.240 0.000 0.735 35 A CB 3.805 22.949 19.000 0.239 0.000 1.281 35 A HN 0.866 9.188 8.150 0.287 0.000 0.398 36 A N 2.408 125.374 122.820 0.243 0.000 2.386 36 A HA 0.232 nan 4.320 nan 0.000 0.248 36 A C -1.314 176.428 177.584 0.264 0.000 1.082 36 A CA -0.472 51.710 52.037 0.242 0.000 0.789 36 A CB 0.482 19.590 19.000 0.179 0.000 1.025 36 A HN 0.049 8.562 8.150 0.188 -0.249 0.490 37 D N 0.123 120.669 120.400 0.243 0.000 2.329 37 D HA 0.214 nan 4.640 nan 0.000 0.232 37 D C 0.358 176.756 176.300 0.163 0.000 1.088 37 D CA -0.538 53.610 54.000 0.246 0.000 0.835 37 D CB 1.358 42.272 40.800 0.189 0.000 1.078 37 D HN 0.408 8.805 8.370 0.213 0.100 0.495 38 L N 4.003 125.301 121.223 0.125 0.000 2.375 38 L HA -0.102 nan 4.340 nan 0.000 0.215 38 L C 0.938 177.829 176.870 0.036 0.000 1.108 38 L CA 2.244 57.124 54.840 0.067 0.000 0.830 38 L CB 0.086 42.175 42.059 0.050 0.000 0.959 38 L HN 0.505 8.818 8.230 0.138 0.000 0.457 39 K N -0.666 119.763 120.400 0.047 0.000 2.062 39 K HA -0.327 nan 4.320 nan 0.000 0.205 39 K C 2.042 178.637 176.600 -0.007 0.000 1.051 39 K CA 3.788 60.084 56.287 0.014 0.000 0.941 39 K CB -0.238 32.274 32.500 0.021 0.000 0.719 39 K HN -0.361 8.024 8.250 0.078 -0.088 0.440 40 S N -1.522 114.180 115.700 0.004 0.000 2.406 40 S HA -0.178 nan 4.470 nan 0.000 0.228 40 S C 2.038 176.682 174.600 0.073 0.000 1.020 40 S CA 3.804 61.975 58.200 -0.049 0.000 0.965 40 S CB -0.082 63.007 63.200 -0.186 0.000 0.798 40 S HN 0.057 8.729 8.310 0.035 -0.342 0.488 41 T N 5.781 120.411 114.554 0.128 0.000 2.746 41 T HA -0.273 nan 4.350 nan 0.000 0.267 41 T C 2.002 176.539 174.700 -0.272 0.000 1.039 41 T CA 4.945 67.011 62.100 -0.056 0.000 1.142 41 T CB -0.713 68.098 68.868 -0.095 0.000 0.866 41 T HN -0.561 7.765 8.240 0.144 0.000 0.444 42 Q N 1.341 121.047 119.800 -0.157 0.000 2.119 42 Q HA -0.247 nan 4.340 nan 0.000 0.201 42 Q C 1.621 177.534 176.000 -0.146 0.000 0.972 42 Q CA 2.518 58.222 55.803 -0.164 0.000 0.847 42 Q CB -0.756 27.927 28.738 -0.092 0.000 0.903 42 Q HN -0.086 8.134 8.270 -0.084 0.000 0.433 43 A N -0.528 122.232 122.820 -0.100 0.000 1.883 43 A HA -0.338 nan 4.320 nan 0.000 0.217 43 A C 1.902 179.435 177.584 -0.084 0.000 1.186 43 A CA 3.069 55.058 52.037 -0.079 0.000 0.624 43 A CB -1.010 17.947 19.000 -0.072 0.000 0.822 43 A HN -0.008 8.095 8.150 -0.079 0.000 0.444 44 A N -1.414 121.359 122.820 -0.078 0.000 1.877 44 A HA -0.319 nan 4.320 nan 0.000 0.216 44 A C 2.009 179.473 177.584 -0.199 0.000 1.186 44 A CA 3.003 55.016 52.037 -0.041 0.000 0.620 44 A CB -0.682 18.417 19.000 0.164 0.000 0.822 44 A HN -0.160 7.960 8.150 -0.050 0.000 0.443 45 I N -1.540 118.748 120.570 -0.470 0.000 2.179 45 I HA -0.644 nan 4.170 nan 0.000 0.242 45 I C 1.774 177.796 176.117 -0.158 0.000 1.088 45 I CA 4.438 65.493 61.300 -0.408 0.000 1.357 45 I CB -0.315 37.383 38.000 -0.503 0.000 1.051 45 I HN 0.149 8.038 8.210 -0.536 0.000 0.409 46 D N -0.358 119.967 120.400 -0.125 0.000 2.123 46 D HA -0.340 nan 4.640 nan 0.000 0.196 46 D C 2.873 179.157 176.300 -0.026 0.000 0.992 46 D CA 3.805 57.768 54.000 -0.062 0.000 0.833 46 D CB -0.686 40.082 40.800 -0.053 0.000 0.954 46 D HN 0.249 8.421 8.370 -0.155 0.106 0.455 47 Q N -0.242 119.546 119.800 -0.020 0.000 2.050 47 Q HA -0.298 nan 4.340 nan 0.000 0.202 47 Q C 2.778 178.801 176.000 0.038 0.000 0.980 47 Q CA 3.150 58.963 55.803 0.017 0.000 0.840 47 Q CB 0.156 28.906 28.738 0.020 0.000 0.898 47 Q HN -0.593 7.653 8.270 -0.041 0.000 0.424 48 I N -0.017 120.577 120.570 0.040 0.000 2.361 48 I HA -0.564 nan 4.170 nan 0.000 0.251 48 I C 1.812 177.963 176.117 0.056 0.000 1.133 48 I CA 3.817 65.160 61.300 0.071 0.000 1.413 48 I CB -0.340 37.737 38.000 0.129 0.000 1.073 48 I HN -0.170 8.053 8.210 0.021 0.000 0.424 49 N N 0.048 118.766 118.700 0.031 0.000 2.244 49 N HA -0.251 nan 4.740 nan 0.000 0.183 49 N C 2.361 177.887 175.510 0.026 0.000 1.016 49 N CA 3.772 56.837 53.050 0.025 0.000 0.866 49 N CB -0.343 38.149 38.487 0.008 0.000 0.980 49 N HN 0.223 8.610 8.380 0.011 0.000 0.430 50 G N 0.339 109.155 108.800 0.027 0.000 2.421 50 G HA2 -0.322 nan 3.960 nan 0.000 0.216 50 G HA3 -0.322 nan 3.960 nan 0.000 0.216 50 G C 0.534 175.458 174.900 0.039 0.000 1.171 50 G CA 1.828 46.946 45.100 0.030 0.000 0.775 50 G HN 0.230 8.431 8.290 0.023 0.103 0.543 51 K N 2.186 122.619 120.400 0.055 0.000 2.026 51 K HA -0.283 nan 4.320 nan 0.000 0.208 51 K C 1.852 178.482 176.600 0.051 0.000 1.048 51 K CA 2.864 59.190 56.287 0.066 0.000 0.929 51 K CB 0.062 32.620 32.500 0.095 0.000 0.713 51 K HN -0.424 7.862 8.250 0.059 0.000 0.439 52 L N -0.635 120.616 121.223 0.047 0.000 2.017 52 L HA -0.350 nan 4.340 nan 0.000 0.208 52 L C 1.900 178.787 176.870 0.028 0.000 1.073 52 L CA 2.682 57.544 54.840 0.038 0.000 0.745 52 L CB -0.556 41.526 42.059 0.038 0.000 0.894 52 L HN 0.036 8.219 8.230 0.050 0.077 0.432 53 N N -1.759 116.956 118.700 0.025 0.000 2.309 53 N HA -0.324 nan 4.740 nan 0.000 0.182 53 N C 2.600 178.121 175.510 0.019 0.000 1.018 53 N CA 2.829 55.890 53.050 0.019 0.000 0.876 53 N CB -0.484 38.013 38.487 0.016 0.000 0.972 53 N HN 0.088 8.485 8.380 0.027 0.000 0.434 54 R N 0.437 120.951 120.500 0.024 0.000 2.075 54 R HA -0.162 nan 4.340 nan 0.000 0.232 54 R C 2.892 179.206 176.300 0.024 0.000 1.126 54 R CA 2.648 58.762 56.100 0.024 0.000 0.963 54 R CB -0.241 30.075 30.300 0.027 0.000 0.858 54 R HN -0.593 7.671 8.270 0.028 0.023 0.435 55 V N 0.694 120.624 119.914 0.026 0.000 2.667 55 V HA -0.245 nan 4.120 nan 0.000 0.252 55 V C 1.460 177.562 176.094 0.014 0.000 1.065 55 V CA 3.390 65.704 62.300 0.024 0.000 1.083 55 V CB -0.213 31.626 31.823 0.027 0.000 0.692 55 V HN -0.581 7.626 8.190 0.029 0.000 0.468 56 I N -3.963 116.613 120.570 0.010 0.000 3.793 56 I HA 0.017 nan 4.170 nan 0.000 0.315 56 I C -0.528 175.588 176.117 -0.002 0.000 1.275 56 I CA 0.044 61.344 61.300 0.001 0.000 1.214 56 I CB 0.224 38.226 38.000 0.003 0.000 1.018 56 I HN -0.548 7.552 8.210 0.014 0.118 0.439 57 E N 2.061 122.263 120.200 0.004 0.000 2.417 57 E HA -0.207 nan 4.350 nan 0.000 0.261 57 E C -0.179 176.418 176.600 -0.005 0.000 1.000 57 E CA 0.583 56.985 56.400 0.003 0.000 0.919 57 E CB 0.414 30.120 29.700 0.010 0.000 0.955 57 E HN -0.789 7.394 8.360 0.009 0.183 0.455 58 K N 5.366 125.760 120.400 -0.009 0.000 4.789 58 K HA -0.348 nan 4.320 nan 0.000 0.520 58 K C -1.286 175.290 176.600 -0.040 0.000 1.309 58 K CA 0.474 56.750 56.287 -0.019 0.000 1.141 58 K CB -0.279 32.214 32.500 -0.011 0.000 1.885 58 K HN 0.282 8.528 8.250 -0.006 0.000 0.283 59 T N 0.950 115.472 114.554 -0.053 0.000 2.814 59 T HA 0.102 nan 4.350 nan 0.000 0.297 59 T C 0.011 174.658 174.700 -0.089 0.000 0.956 59 T CA -0.708 61.341 62.100 -0.086 0.000 1.123 59 T CB 0.364 69.180 68.868 -0.087 0.000 0.902 59 T HN 0.184 8.398 8.240 -0.043 0.000 0.528 60 N N 4.658 123.292 118.700 -0.110 0.000 2.483 60 N HA -0.042 nan 4.740 nan 0.000 0.269 60 N C -1.189 174.229 175.510 -0.154 0.000 1.209 60 N CA -1.004 51.984 53.050 -0.103 0.000 0.969 60 N CB 1.701 40.135 38.487 -0.088 0.000 1.173 60 N HN 0.314 8.611 8.380 -0.139 0.000 0.475 61 E N 0.287 120.378 120.200 -0.182 0.000 2.207 61 E HA 0.107 nan 4.350 nan 0.000 0.270 61 E C -1.035 175.262 176.600 -0.504 0.000 0.927 61 E CA -0.391 55.807 56.400 -0.337 0.000 0.799 61 E CB 1.123 30.622 29.700 -0.335 0.000 1.172 61 E HN 0.030 8.308 8.360 -0.137 0.000 0.404 62 K N 2.659 122.665 120.400 -0.657 0.000 2.464 62 K HA 0.264 nan 4.320 nan 0.000 0.253 62 K C -1.520 174.643 176.600 -0.729 0.000 0.933 62 K CA -0.573 55.384 56.287 -0.550 0.000 0.801 62 K CB 1.240 33.587 32.500 -0.255 0.000 1.271 62 K HN 0.434 8.304 8.250 -0.634 0.000 0.430 63 F N 0.425 120.390 119.950 0.025 0.000 2.283 63 F HA 0.184 nan 4.527 nan 0.000 0.190 63 F C 0.105 175.961 175.800 0.093 0.000 1.255 63 F CA 0.248 58.276 58.000 0.047 0.000 1.215 63 F CB -0.216 38.812 39.000 0.046 0.000 1.703 63 F HN 0.343 8.592 8.300 -0.084 0.000 0.386 64 H N 0.764 119.966 119.070 0.220 0.000 2.929 64 H HA 0.076 nan 4.556 nan 0.000 0.317 64 H C -1.061 174.309 175.328 0.069 0.000 1.031 64 H CA 1.609 57.721 56.048 0.107 0.000 1.466 64 H CB 0.452 30.265 29.762 0.084 0.000 1.482 64 H HN 0.017 8.572 8.280 0.459 0.000 0.561 65 Q N 7.019 126.692 119.800 -0.212 0.000 3.106 65 Q HA 0.144 nan 4.340 nan 0.000 0.219 65 Q C -1.564 174.281 176.000 -0.258 0.000 1.139 65 Q CA -0.937 54.767 55.803 -0.165 0.000 0.458 65 Q CB 1.284 29.971 28.738 -0.086 0.000 5.120 65 Q HN 0.456 8.533 8.270 -0.322 0.000 0.295 66 I N -2.748 117.735 120.570 -0.146 0.000 2.957 66 I HA 0.225 nan 4.170 nan 0.000 0.310 66 I C -1.058 175.001 176.117 -0.096 0.000 1.063 66 I CA -2.316 58.923 61.300 -0.101 0.000 1.033 66 I CB 2.125 40.124 38.000 -0.002 0.000 1.230 66 I HN -0.103 8.045 8.210 -0.103 0.000 0.447 67 E N 2.104 122.261 120.200 -0.072 0.000 2.373 67 E HA 0.013 nan 4.350 nan 0.000 0.267 67 E C -0.164 176.273 176.600 -0.271 0.000 1.032 67 E CA 0.379 56.664 56.400 -0.191 0.000 0.889 67 E CB 0.630 30.184 29.700 -0.244 0.000 0.984 67 E HN 0.351 8.705 8.360 -0.011 0.000 0.425 68 K N 0.660 120.842 120.400 -0.362 0.000 2.447 68 K HA 0.246 nan 4.320 nan 0.000 0.205 68 K C -0.770 175.607 176.600 -0.372 0.000 1.059 68 K CA -0.140 55.994 56.287 -0.255 0.000 1.065 68 K CB 0.645 33.082 32.500 -0.106 0.000 0.885 68 K HN 0.252 8.302 8.250 -0.333 0.000 0.545 69 E N -0.305 119.476 120.200 -0.698 0.000 2.321 69 E HA 0.146 nan 4.350 nan 0.000 0.278 69 E C -1.730 174.420 176.600 -0.750 0.000 0.902 69 E CA 0.000 56.114 56.400 -0.477 0.000 0.758 69 E CB 2.523 32.092 29.700 -0.220 0.000 1.213 69 E HN -0.356 7.467 8.360 -0.896 0.000 0.426 70 F N 1.375 121.331 119.950 0.011 0.000 2.576 70 F HA 0.352 nan 4.527 nan 0.000 0.313 70 F C 0.430 176.236 175.800 0.011 0.000 1.078 70 F CA -0.500 57.507 58.000 0.011 0.000 0.921 70 F CB 1.464 40.471 39.000 0.012 0.000 1.232 70 F HN -0.230 8.103 8.300 0.055 0.000 0.459 71 S N -0.547 115.250 115.700 0.160 0.000 2.512 71 S HA 0.072 nan 4.470 nan 0.000 0.216 71 S C -0.585 174.070 174.600 0.091 0.000 1.006 71 S CA 0.204 58.463 58.200 0.098 0.000 0.915 71 S CB 0.398 63.633 63.200 0.059 0.000 0.824 71 S HN 0.271 8.674 8.310 0.155 0.000 0.497 72 E N 1.239 121.503 120.200 0.106 0.000 2.299 72 E HA 0.118 nan 4.350 nan 0.000 0.260 72 E C -1.569 175.061 176.600 0.050 0.000 0.944 72 E CA -1.334 55.105 56.400 0.066 0.000 0.815 72 E CB 1.984 31.717 29.700 0.055 0.000 1.252 72 E HN -0.642 7.810 8.360 0.153 0.000 0.418 73 V N 0.598 120.524 119.914 0.019 0.000 2.407 73 V HA 0.073 nan 4.120 nan 0.000 0.278 73 V C -0.749 175.329 176.094 -0.027 0.000 1.037 73 V CA 0.127 62.421 62.300 -0.010 0.000 0.900 73 V CB 0.411 32.230 31.823 -0.007 0.000 0.983 73 V HN 0.337 8.538 8.190 0.019 0.000 0.459 74 E N 4.751 124.913 120.200 -0.064 0.000 2.474 74 E HA 0.073 nan 4.350 nan 0.000 0.215 74 E C -0.063 176.495 176.600 -0.069 0.000 0.867 74 E CA -0.509 55.854 56.400 -0.061 0.000 1.135 74 E CB 1.273 30.929 29.700 -0.073 0.000 1.147 74 E HN 0.603 8.903 8.360 -0.100 0.000 0.534 75 G N -0.380 108.367 108.800 -0.088 0.000 2.513 75 G HA2 -0.402 nan 3.960 nan 0.000 0.227 75 G HA3 -0.402 nan 3.960 nan 0.000 0.227 75 G C -0.213 174.634 174.900 -0.088 0.000 1.176 75 G CA -0.417 44.638 45.100 -0.075 0.000 0.967 75 G HN -0.487 7.737 8.290 -0.111 0.000 0.587 76 R N 2.583 123.042 120.500 -0.068 0.000 2.112 76 R HA -0.350 nan 4.340 nan 0.000 0.242 76 R C 1.591 177.848 176.300 -0.071 0.000 1.137 76 R CA 2.928 58.988 56.100 -0.066 0.000 0.944 76 R CB -0.101 30.170 30.300 -0.049 0.000 0.857 76 R HN 0.365 8.601 8.270 -0.056 0.000 0.435 77 I N -2.331 118.198 120.570 -0.068 0.000 2.315 77 I HA -0.302 nan 4.170 nan 0.000 0.248 77 I C 1.036 177.086 176.117 -0.113 0.000 1.117 77 I CA 2.147 63.410 61.300 -0.062 0.000 1.404 77 I CB -0.017 37.960 38.000 -0.038 0.000 1.071 77 I HN -0.156 8.016 8.210 -0.062 0.000 0.419 78 Q N -0.071 119.606 119.800 -0.205 0.000 2.167 78 Q HA -0.386 nan 4.340 nan 0.000 0.202 78 Q C 2.157 177.966 176.000 -0.319 0.000 0.970 78 Q CA 3.465 59.010 55.803 -0.430 0.000 0.855 78 Q CB -0.416 27.974 28.738 -0.579 0.000 0.911 78 Q HN -0.345 7.820 8.270 -0.174 0.000 0.438 79 D N 0.731 121.024 120.400 -0.177 0.000 2.117 79 D HA -0.294 nan 4.640 nan 0.000 0.197 79 D C 2.340 178.626 176.300 -0.023 0.000 0.987 79 D CA 3.515 57.457 54.000 -0.096 0.000 0.829 79 D CB -0.383 40.365 40.800 -0.087 0.000 0.961 79 D HN -0.091 8.183 8.370 -0.161 0.000 0.460 80 L N -0.129 121.081 121.223 -0.023 0.000 2.056 80 L HA -0.272 nan 4.340 nan 0.000 0.207 80 L C 1.304 178.229 176.870 0.091 0.000 1.078 80 L CA 3.181 58.051 54.840 0.050 0.000 0.749 80 L CB -0.088 41.983 42.059 0.020 0.000 0.901 80 L HN -0.569 7.627 8.230 -0.058 0.000 0.433 81 E N -0.927 119.299 120.200 0.044 0.000 2.085 81 E HA -0.492 nan 4.350 nan 0.000 0.194 81 E C 2.633 179.331 176.600 0.163 0.000 0.994 81 E CA 3.679 60.149 56.400 0.116 0.000 0.801 81 E CB -0.378 29.428 29.700 0.177 0.000 0.743 81 E HN -0.102 8.248 8.360 -0.017 0.000 0.453 82 K N -0.868 119.605 120.400 0.121 0.000 2.025 82 K HA -0.301 nan 4.320 nan 0.000 0.207 82 K C 2.243 178.935 176.600 0.152 0.000 1.049 82 K CA 3.230 59.613 56.287 0.160 0.000 0.933 82 K CB 0.024 32.590 32.500 0.110 0.000 0.714 82 K HN -0.112 8.139 8.250 0.003 0.000 0.438 83 Y N 0.892 121.206 120.300 0.023 0.000 2.181 83 Y HA -0.449 nan 4.550 nan 0.000 0.288 83 Y C 1.959 177.876 175.900 0.027 0.000 1.146 83 Y CA 3.676 61.787 58.100 0.018 0.000 1.164 83 Y CB 0.053 38.514 38.460 0.002 0.000 0.982 83 Y HN -0.045 8.380 8.280 0.240 0.000 0.515 84 V N -1.047 118.920 119.914 0.088 0.000 2.287 84 V HA -0.583 nan 4.120 nan 0.000 0.248 84 V C 2.100 178.181 176.094 -0.023 0.000 1.053 84 V CA 4.692 67.000 62.300 0.014 0.000 1.027 84 V CB -0.986 30.877 31.823 0.067 0.000 0.646 84 V HN 0.477 8.770 8.190 0.172 0.000 0.447 85 E N -1.238 118.975 120.200 0.021 0.000 2.072 85 E HA -0.336 nan 4.350 nan 0.000 0.190 85 E C 1.613 178.211 176.600 -0.004 0.000 0.982 85 E CA 2.794 59.209 56.400 0.025 0.000 0.803 85 E CB -0.327 29.406 29.700 0.055 0.000 0.755 85 E HN -0.632 7.765 8.360 0.061 0.000 0.453 86 D N -1.762 118.618 120.400 -0.032 0.000 2.144 86 D HA -0.207 nan 4.640 nan 0.000 0.200 86 D C 2.006 178.235 176.300 -0.118 0.000 0.978 86 D CA 3.356 57.325 54.000 -0.052 0.000 0.833 86 D CB 0.305 41.081 40.800 -0.039 0.000 0.961 86 D HN 0.039 8.401 8.370 -0.014 0.000 0.470 87 T N -1.804 112.605 114.554 -0.242 0.000 2.985 87 T HA -0.188 nan 4.350 nan 0.000 0.266 87 T C 1.820 176.451 174.700 -0.115 0.000 1.076 87 T CA 3.480 65.432 62.100 -0.247 0.000 1.135 87 T CB -0.410 68.208 68.868 -0.417 0.000 0.890 87 T HN 0.046 8.101 8.240 -0.308 0.000 0.480 88 K N 2.567 122.938 120.400 -0.048 0.000 2.002 88 K HA -0.309 nan 4.320 nan 0.000 0.209 88 K C 1.818 178.498 176.600 0.134 0.000 1.048 88 K CA 3.413 59.733 56.287 0.055 0.000 0.930 88 K CB -0.138 32.425 32.500 0.106 0.000 0.714 88 K HN -0.426 7.712 8.250 -0.063 0.075 0.438 89 I N -0.306 120.328 120.570 0.106 0.000 2.127 89 I HA -0.612 nan 4.170 nan 0.000 0.241 89 I C 2.191 178.372 176.117 0.106 0.000 1.075 89 I CA 4.134 65.511 61.300 0.128 0.000 1.334 89 I CB -0.319 37.724 38.000 0.070 0.000 1.040 89 I HN 0.298 8.545 8.210 0.061 0.000 0.405 90 D N 0.066 120.488 120.400 0.038 0.000 2.149 90 D HA -0.276 nan 4.640 nan 0.000 0.198 90 D C 2.718 179.038 176.300 0.033 0.000 0.990 90 D CA 3.523 57.541 54.000 0.031 0.000 0.839 90 D CB -0.542 40.250 40.800 -0.013 0.000 0.948 90 D HN -0.412 7.961 8.370 0.006 0.000 0.460 91 L N -0.326 120.874 121.223 -0.038 0.000 2.027 91 L HA -0.376 nan 4.340 nan 0.000 0.206 91 L C 2.030 178.802 176.870 -0.163 0.000 1.074 91 L CA 3.223 57.982 54.840 -0.135 0.000 0.745 91 L CB -0.229 41.678 42.059 -0.253 0.000 0.898 91 L HN -0.506 7.696 8.230 -0.046 0.000 0.433 92 W N -1.626 119.697 121.300 0.038 0.000 2.374 92 W HA -0.440 nan 4.660 nan 0.000 0.288 92 W C 2.180 178.721 176.519 0.037 0.000 1.218 92 W CA 3.886 61.251 57.345 0.033 0.000 1.245 92 W CB -0.198 29.266 29.460 0.007 0.000 1.126 92 W HN 0.291 8.497 8.180 0.043 0.000 0.545 93 S N -0.126 115.708 115.700 0.223 0.000 2.387 93 S HA -0.326 nan 4.470 nan 0.000 0.226 93 S C 1.428 176.091 174.600 0.106 0.000 1.026 93 S CA 4.060 62.349 58.200 0.148 0.000 0.972 93 S CB -0.500 62.766 63.200 0.110 0.000 0.814 93 S HN 0.223 8.539 8.310 0.193 0.110 0.477 94 Y N 3.312 123.612 120.300 0.000 0.000 2.145 94 Y HA -0.478 nan 4.550 nan 0.000 0.286 94 Y C 0.987 176.873 175.900 -0.023 0.000 1.145 94 Y CA 3.776 61.861 58.100 -0.025 0.000 1.148 94 Y CB 0.075 38.497 38.460 -0.064 0.000 0.981 94 Y HN 0.147 8.550 8.280 0.206 0.000 0.507 95 N N -0.578 118.131 118.700 0.015 0.000 2.069 95 N HA -0.482 nan 4.740 nan 0.000 0.191 95 N C 2.294 177.780 175.510 -0.041 0.000 1.031 95 N CA 3.080 56.102 53.050 -0.048 0.000 0.852 95 N CB -0.813 37.650 38.487 -0.039 0.000 1.018 95 N HN -0.036 8.416 8.380 0.119 0.000 0.423 96 A N -0.261 122.591 122.820 0.053 0.000 1.902 96 A HA -0.264 nan 4.320 nan 0.000 0.217 96 A C 2.129 179.688 177.584 -0.042 0.000 1.181 96 A CA 3.211 55.273 52.037 0.042 0.000 0.623 96 A CB -0.750 18.299 19.000 0.081 0.000 0.818 96 A HN -0.018 8.205 8.150 0.123 0.000 0.443 97 E N -0.910 119.232 120.200 -0.097 0.000 2.051 97 E HA -0.270 nan 4.350 nan 0.000 0.192 97 E C 2.145 178.635 176.600 -0.183 0.000 0.991 97 E CA 2.416 58.739 56.400 -0.128 0.000 0.799 97 E CB -0.140 29.477 29.700 -0.139 0.000 0.748 97 E HN -0.473 7.835 8.360 -0.087 0.000 0.449 98 L N -0.411 120.615 121.223 -0.329 0.000 2.093 98 L HA -0.215 nan 4.340 nan 0.000 0.208 98 L C 1.609 178.394 176.870 -0.142 0.000 1.085 98 L CA 3.002 57.667 54.840 -0.292 0.000 0.755 98 L CB -0.254 41.537 42.059 -0.447 0.000 0.904 98 L HN -0.117 7.833 8.230 -0.467 0.000 0.435 99 L N -0.705 120.457 121.223 -0.102 0.000 1.994 99 L HA -0.335 nan 4.340 nan 0.000 0.208 99 L C 1.567 178.424 176.870 -0.021 0.000 1.071 99 L CA 3.671 58.489 54.840 -0.037 0.000 0.745 99 L CB -0.520 41.539 42.059 0.000 0.000 0.892 99 L HN -0.079 8.078 8.230 -0.122 0.000 0.431 100 V N -4.389 115.512 119.914 -0.023 0.000 2.515 100 V HA -0.362 nan 4.120 nan 0.000 0.250 100 V C 1.481 177.569 176.094 -0.010 0.000 1.058 100 V CA 3.260 65.555 62.300 -0.008 0.000 1.064 100 V CB -1.535 30.283 31.823 -0.008 0.000 0.675 100 V HN -0.173 7.997 8.190 -0.034 0.000 0.461 101 A N 0.941 123.743 122.820 -0.030 0.000 1.877 101 A HA -0.341 nan 4.320 nan 0.000 0.216 101 A C 1.810 179.391 177.584 -0.004 0.000 1.186 101 A CA 3.269 55.292 52.037 -0.023 0.000 0.620 101 A CB -0.732 18.241 19.000 -0.044 0.000 0.822 101 A HN -0.436 7.683 8.150 -0.052 0.000 0.443 102 L N -2.058 119.160 121.223 -0.008 0.000 1.994 102 L HA -0.507 nan 4.340 nan 0.000 0.208 102 L C 2.476 179.376 176.870 0.051 0.000 1.071 102 L CA 3.302 58.150 54.840 0.012 0.000 0.745 102 L CB -0.579 41.476 42.059 -0.007 0.000 0.892 102 L HN 0.076 8.289 8.230 -0.028 0.000 0.431 103 E N -1.157 119.071 120.200 0.047 0.000 2.086 103 E HA -0.460 nan 4.350 nan 0.000 0.200 103 E C 2.903 179.566 176.600 0.105 0.000 1.012 103 E CA 3.202 59.655 56.400 0.089 0.000 0.812 103 E CB -0.647 29.089 29.700 0.061 0.000 0.743 103 E HN 0.031 8.405 8.360 0.023 0.000 0.453 104 N N -0.798 117.937 118.700 0.057 0.000 2.188 104 N HA -0.247 nan 4.740 nan 0.000 0.184 104 N C 2.398 177.934 175.510 0.044 0.000 1.018 104 N CA 2.659 55.732 53.050 0.039 0.000 0.858 104 N CB -0.414 38.082 38.487 0.014 0.000 0.989 104 N HN 0.167 8.570 8.380 0.039 0.000 0.426 105 Q N 0.607 120.441 119.800 0.056 0.000 2.050 105 Q HA -0.321 nan 4.340 nan 0.000 0.202 105 Q C 1.978 178.039 176.000 0.102 0.000 0.980 105 Q CA 3.180 59.019 55.803 0.061 0.000 0.840 105 Q CB -0.165 28.606 28.738 0.055 0.000 0.898 105 Q HN -0.184 8.117 8.270 0.052 0.000 0.424 106 H N -1.019 118.070 119.070 0.032 0.000 2.389 106 H HA -0.254 nan 4.556 nan 0.000 0.299 106 H C 2.048 177.412 175.328 0.059 0.000 1.081 106 H CA 3.882 59.959 56.048 0.049 0.000 1.345 106 H CB 0.634 30.421 29.762 0.042 0.000 1.393 106 H HN 0.131 8.536 8.280 0.208 0.000 0.520 107 T N 2.474 116.996 114.554 -0.053 0.000 2.788 107 T HA -0.297 nan 4.350 nan 0.000 0.268 107 T C 2.214 176.878 174.700 -0.059 0.000 1.044 107 T CA 5.474 67.518 62.100 -0.094 0.000 1.139 107 T CB -0.592 68.275 68.868 -0.001 0.000 0.867 107 T HN 0.092 8.291 8.240 0.065 0.080 0.454 108 I N 1.328 121.885 120.570 -0.022 0.000 2.252 108 I HA -0.561 nan 4.170 nan 0.000 0.245 108 I C 1.109 177.239 176.117 0.021 0.000 1.102 108 I CA 4.535 65.830 61.300 -0.008 0.000 1.385 108 I CB -0.274 37.722 38.000 -0.006 0.000 1.064 108 I HN -0.140 8.068 8.210 -0.004 0.000 0.414 109 D N 0.211 120.637 120.400 0.043 0.000 2.183 109 D HA -0.190 nan 4.640 nan 0.000 0.203 109 D C 2.504 178.866 176.300 0.103 0.000 0.969 109 D CA 3.352 57.440 54.000 0.147 0.000 0.842 109 D CB -0.215 40.708 40.800 0.205 0.000 0.957 109 D HN -0.497 7.896 8.370 0.038 0.000 0.484 110 L N -0.560 120.617 121.223 -0.076 0.000 1.989 110 L HA -0.383 nan 4.340 nan 0.000 0.211 110 L C 1.458 178.295 176.870 -0.055 0.000 1.071 110 L CA 3.638 58.396 54.840 -0.136 0.000 0.749 110 L CB 0.037 41.906 42.059 -0.317 0.000 0.890 110 L HN 0.441 8.570 8.230 -0.169 0.000 0.431 111 T N -3.300 111.269 114.554 0.024 0.000 2.867 111 T HA -0.344 nan 4.350 nan 0.000 0.268 111 T C 1.935 176.698 174.700 0.105 0.000 1.057 111 T CA 4.004 66.194 62.100 0.150 0.000 1.136 111 T CB -1.037 67.931 68.868 0.166 0.000 0.874 111 T HN -0.172 8.068 8.240 0.000 0.000 0.466 112 D N 2.164 122.592 120.400 0.046 0.000 2.097 112 D HA -0.255 nan 4.640 nan 0.000 0.195 112 D C 1.650 177.894 176.300 -0.093 0.000 0.989 112 D CA 2.995 57.020 54.000 0.041 0.000 0.827 112 D CB -0.169 40.728 40.800 0.162 0.000 0.966 112 D HN -0.224 8.178 8.370 0.053 0.000 0.456 113 S N -0.157 115.357 115.700 -0.311 0.000 2.359 113 S HA -0.372 nan 4.470 nan 0.000 0.222 113 S C 2.239 176.576 174.600 -0.438 0.000 1.038 113 S CA 3.776 61.505 58.200 -0.784 0.000 1.051 113 S CB -0.039 62.686 63.200 -0.790 0.000 0.944 113 S HN 0.037 8.152 8.310 -0.146 0.107 0.433 114 E N 0.529 120.543 120.200 -0.310 0.000 2.118 114 E HA -0.371 nan 4.350 nan 0.000 0.195 114 E C 2.372 178.633 176.600 -0.564 0.000 0.992 114 E CA 2.502 58.662 56.400 -0.400 0.000 0.804 114 E CB -0.536 28.903 29.700 -0.435 0.000 0.741 114 E HN -0.232 7.995 8.360 -0.222 0.000 0.458 115 M N 0.152 119.473 119.600 -0.465 0.000 2.065 115 M HA -0.381 nan 4.480 nan 0.000 0.259 115 M C 1.699 177.919 176.300 -0.133 0.000 1.069 115 M CA 2.965 58.079 55.300 -0.309 0.000 1.110 115 M CB -0.137 32.420 32.600 -0.070 0.000 1.328 115 M HN -0.194 7.938 8.290 -0.264 0.000 0.405 116 N N -1.396 117.251 118.700 -0.089 0.000 2.244 116 N HA -0.343 nan 4.740 nan 0.000 0.183 116 N C 1.975 177.539 175.510 0.089 0.000 1.016 116 N CA 3.542 56.648 53.050 0.092 0.000 0.866 116 N CB 0.092 38.633 38.487 0.090 0.000 0.980 116 N HN -0.140 8.147 8.380 -0.154 0.000 0.430 117 K N 0.158 120.514 120.400 -0.074 0.000 2.057 117 K HA -0.361 nan 4.320 nan 0.000 0.206 117 K C 2.328 178.922 176.600 -0.010 0.000 1.050 117 K CA 3.346 59.601 56.287 -0.053 0.000 0.935 117 K CB -0.155 32.266 32.500 -0.131 0.000 0.715 117 K HN 0.065 8.101 8.250 -0.184 0.103 0.439 118 L N -0.028 121.158 121.223 -0.061 0.000 2.046 118 L HA -0.331 nan 4.340 nan 0.000 0.208 118 L C 1.233 178.159 176.870 0.094 0.000 1.077 118 L CA 2.900 57.721 54.840 -0.032 0.000 0.747 118 L CB -0.569 41.406 42.059 -0.141 0.000 0.896 118 L HN -0.219 7.916 8.230 -0.158 0.000 0.432 119 F N 0.182 120.167 119.950 0.059 0.000 2.069 119 F HA -0.524 nan 4.527 nan 0.000 0.298 119 F C 1.390 177.319 175.800 0.215 0.000 1.113 119 F CA 4.247 62.365 58.000 0.197 0.000 1.214 119 F CB 0.060 39.213 39.000 0.254 0.000 0.978 119 F HN -0.118 8.347 8.300 0.274 0.000 0.474 120 E N -1.811 118.544 120.200 0.259 0.000 2.118 120 E HA -0.460 nan 4.350 nan 0.000 0.195 120 E C 2.527 179.134 176.600 0.011 0.000 0.992 120 E CA 3.310 59.793 56.400 0.138 0.000 0.804 120 E CB -0.727 29.064 29.700 0.153 0.000 0.741 120 E HN -0.015 8.565 8.360 0.367 0.000 0.458 121 K N 0.029 120.432 120.400 0.006 0.000 2.001 121 K HA -0.278 nan 4.320 nan 0.000 0.208 121 K C 2.452 179.006 176.600 -0.076 0.000 1.048 121 K CA 3.383 59.658 56.287 -0.020 0.000 0.932 121 K CB -0.072 32.430 32.500 0.004 0.000 0.715 121 K HN -0.012 8.239 8.250 0.038 0.022 0.437 122 T N 2.126 116.623 114.554 -0.095 0.000 2.746 122 T HA -0.291 nan 4.350 nan 0.000 0.267 122 T C 1.922 176.315 174.700 -0.512 0.000 1.039 122 T CA 4.470 66.436 62.100 -0.224 0.000 1.142 122 T CB -0.761 68.067 68.868 -0.066 0.000 0.866 122 T HN -0.226 7.994 8.240 -0.033 0.000 0.444 123 R N 1.337 121.546 120.500 -0.485 0.000 2.097 123 R HA -0.461 nan 4.340 nan 0.000 0.236 123 R C 1.935 178.074 176.300 -0.269 0.000 1.135 123 R CA 3.624 59.461 56.100 -0.438 0.000 0.934 123 R CB -0.097 30.144 30.300 -0.099 0.000 0.846 123 R HN -0.019 8.048 8.270 -0.338 0.000 0.431 124 R N -3.150 117.258 120.500 -0.152 0.000 2.117 124 R HA -0.406 nan 4.340 nan 0.000 0.243 124 R C 1.532 177.764 176.300 -0.114 0.000 1.143 124 R CA 3.001 59.041 56.100 -0.099 0.000 0.968 124 R CB -0.302 29.963 30.300 -0.057 0.000 0.863 124 R HN -0.368 7.825 8.270 -0.128 0.000 0.444 125 Q N -2.543 117.174 119.800 -0.139 0.000 2.096 125 Q HA -0.195 nan 4.340 nan 0.000 0.197 125 Q C 1.511 177.476 176.000 -0.058 0.000 0.964 125 Q CA 2.327 58.083 55.803 -0.078 0.000 0.838 125 Q CB 0.265 28.945 28.738 -0.097 0.000 0.906 125 Q HN -0.756 7.278 8.270 -0.182 0.126 0.444 126 L N -3.671 117.398 121.223 -0.258 0.000 2.362 126 L HA -0.221 nan 4.340 nan 0.000 0.219 126 L C 0.767 177.636 176.870 -0.001 0.000 1.134 126 L CA 1.155 55.851 54.840 -0.239 0.000 0.807 126 L CB -0.139 41.621 42.059 -0.498 0.000 0.927 126 L HN -0.481 7.525 8.230 -0.373 0.000 0.447 127 R N -3.026 117.437 120.500 -0.062 0.000 3.772 127 R HA -0.550 nan 4.340 nan 0.000 0.480 127 R C 1.370 177.686 176.300 0.027 0.000 0.241 127 R CA 2.486 58.550 56.100 -0.060 0.000 1.508 127 R CB -1.470 28.701 30.300 -0.214 0.000 0.956 127 R HN -0.623 7.435 8.270 -0.123 0.138 0.583 128 E N 0.459 120.715 120.200 0.093 0.000 2.463 128 E HA 0.028 nan 4.350 nan 0.000 0.191 128 E C 0.815 177.476 176.600 0.102 0.000 1.083 128 E CA 0.478 56.940 56.400 0.103 0.000 0.872 128 E CB -0.496 29.285 29.700 0.135 0.000 0.966 128 E HN 0.425 8.862 8.360 0.129 0.000 0.491 129 N N -1.274 117.522 118.700 0.160 0.000 2.236 129 N HA 0.095 nan 4.740 nan 0.000 0.196 129 N C -1.647 173.992 175.510 0.215 0.000 1.114 129 N CA -0.024 53.161 53.050 0.224 0.000 0.859 129 N CB 0.975 39.697 38.487 0.392 0.000 0.982 129 N HN -0.089 8.295 8.380 0.160 0.092 0.493 130 A N -2.438 120.473 122.820 0.150 0.000 2.566 130 A HA 0.558 nan 4.320 nan 0.000 0.292 130 A C -1.982 175.760 177.584 0.263 0.000 1.112 130 A CA -0.830 51.325 52.037 0.198 0.000 0.707 130 A CB 2.917 21.919 19.000 0.005 0.000 1.302 130 A HN -0.889 7.271 8.150 0.101 0.051 0.409 131 E N -1.163 119.256 120.200 0.366 0.000 2.256 131 E HA 0.188 nan 4.350 nan 0.000 0.267 131 E C -1.848 174.936 176.600 0.305 0.000 0.892 131 E CA -1.859 54.735 56.400 0.324 0.000 0.775 131 E CB 3.928 33.844 29.700 0.361 0.000 1.207 131 E HN 0.341 8.904 8.360 0.339 0.000 0.420 132 E N 4.876 125.218 120.200 0.236 0.000 2.180 132 E HA 0.024 nan 4.350 nan 0.000 0.283 132 E C -0.231 176.389 176.600 0.034 0.000 1.061 132 E CA 0.245 56.699 56.400 0.090 0.000 0.861 132 E CB 0.407 30.160 29.700 0.088 0.000 1.056 132 E HN 0.310 8.799 8.360 0.214 0.000 0.407 133 M N 6.189 125.782 119.600 -0.012 0.000 2.619 133 M HA -0.125 nan 4.480 nan 0.000 0.251 133 M C 0.669 176.954 176.300 -0.024 0.000 1.106 133 M CA 1.196 56.496 55.300 0.000 0.000 1.086 133 M CB 0.393 32.995 32.600 0.003 0.000 1.465 133 M HN 0.770 9.025 8.290 -0.058 0.000 0.506 134 G N -2.362 106.392 108.800 -0.076 0.000 2.176 134 G HA2 -0.407 nan 3.960 nan 0.000 0.253 134 G HA3 -0.407 nan 3.960 nan 0.000 0.253 134 G C -0.345 174.505 174.900 -0.083 0.000 0.979 134 G CA 0.424 45.454 45.100 -0.118 0.000 0.641 134 G HN 0.356 8.605 8.290 -0.099 -0.018 0.530 135 N N 0.073 118.759 118.700 -0.023 0.000 2.338 135 N HA 0.074 nan 4.740 nan 0.000 0.251 135 N C 0.772 176.343 175.510 0.101 0.000 1.199 135 N CA -2.305 50.778 53.050 0.055 0.000 0.879 135 N CB -0.349 38.164 38.487 0.043 0.000 1.159 135 N HN -0.369 7.920 8.380 -0.035 0.070 0.514 136 G N -0.920 107.921 108.800 0.069 0.000 2.179 136 G HA2 -0.393 nan 3.960 nan 0.000 0.260 136 G HA3 -0.393 nan 3.960 nan 0.000 0.260 136 G C -0.435 174.561 174.900 0.159 0.000 0.977 136 G CA 0.817 46.010 45.100 0.154 0.000 0.641 136 G HN -0.402 7.759 8.290 -0.094 0.072 0.533 137 C N 1.113 120.433 119.300 0.033 0.000 2.355 137 C HA 0.330 nan 4.460 nan 0.000 0.332 137 C C -1.094 173.811 174.990 -0.141 0.000 1.255 137 C CA -0.546 58.488 59.018 0.027 0.000 1.792 137 C CB 0.725 28.511 27.740 0.077 0.000 2.300 137 C HN -0.199 8.281 8.230 0.009 -0.245 0.515 138 F N 1.722 121.746 119.950 0.123 0.000 2.399 138 F HA 0.316 nan 4.527 nan 0.000 0.334 138 F C -0.965 174.815 175.800 -0.035 0.000 1.097 138 F CA -0.688 57.333 58.000 0.036 0.000 1.076 138 F CB 1.606 40.587 39.000 -0.032 0.000 1.162 138 F HN 0.292 8.738 8.300 0.243 0.000 0.495 139 K N 4.004 124.457 120.400 0.088 0.000 2.267 139 K HA 0.264 nan 4.320 nan 0.000 0.282 139 K C -1.301 175.155 176.600 -0.241 0.000 1.078 139 K CA -1.207 54.991 56.287 -0.148 0.000 0.903 139 K CB 0.451 32.789 32.500 -0.271 0.000 1.111 139 K HN 0.807 9.144 8.250 0.145 0.000 0.475 140 I N 7.605 128.022 120.570 -0.255 0.000 2.322 140 I HA 0.033 nan 4.170 nan 0.000 0.292 140 I C 0.401 176.312 176.117 -0.343 0.000 1.060 140 I CA -0.210 60.922 61.300 -0.280 0.000 1.309 140 I CB 0.147 37.913 38.000 -0.391 0.000 1.415 140 I HN 0.530 8.606 8.210 -0.223 0.000 0.492 141 Y N 9.816 130.043 120.300 -0.122 0.000 3.007 141 Y HA -0.163 nan 4.550 nan 0.000 0.390 141 Y C -1.883 174.032 175.900 0.025 0.000 1.065 141 Y CA -0.212 57.855 58.100 -0.054 0.000 1.845 141 Y CB -2.016 36.420 38.460 -0.041 0.000 1.828 141 Y HN 0.214 8.621 8.280 0.212 0.000 0.458 142 H N -6.631 112.476 119.070 0.063 0.000 3.014 142 H HA 0.229 nan 4.556 nan 0.000 0.337 142 H C -1.936 173.398 175.328 0.010 0.000 1.320 142 H CA -2.173 53.913 56.048 0.063 0.000 1.128 142 H CB 2.232 32.049 29.762 0.091 0.000 1.862 142 H HN -0.592 7.442 8.280 -0.280 0.078 0.536 143 K N 0.796 121.340 120.400 0.240 0.000 2.402 143 K HA -0.104 nan 4.320 nan 0.000 0.285 143 K C -0.980 175.728 176.600 0.181 0.000 1.054 143 K CA 0.289 56.662 56.287 0.143 0.000 1.001 143 K CB 0.013 32.598 32.500 0.142 0.000 0.946 143 K HN 0.006 8.876 8.250 0.294 -0.444 0.473 144 c N 7.289 125.894 118.600 0.007 0.000 2.534 144 c HA 0.297 nan 4.570 nan 0.000 0.309 144 c C -1.180 172.901 174.090 -0.015 0.000 1.072 144 c CA -2.149 54.168 56.329 -0.020 0.000 1.441 144 c CB 1.058 43.428 42.510 -0.233 0.000 1.906 144 c HN 0.415 8.617 8.230 -0.047 0.000 0.429 145 D N 7.509 127.930 120.400 0.035 0.000 2.380 145 D HA -0.073 nan 4.640 nan 0.000 0.254 145 D C 0.712 177.002 176.300 -0.016 0.000 1.288 145 D CA -0.601 53.412 54.000 0.023 0.000 1.008 145 D CB 0.989 41.815 40.800 0.044 0.000 1.099 145 D HN 0.098 8.517 8.370 0.082 0.000 0.537 146 N N -0.676 118.020 118.700 -0.007 0.000 2.205 146 N HA -0.381 nan 4.740 nan 0.000 0.186 146 N C 2.123 177.602 175.510 -0.051 0.000 1.015 146 N CA 3.170 56.198 53.050 -0.037 0.000 0.862 146 N CB -0.253 38.243 38.487 0.014 0.000 0.986 146 N HN 0.233 8.974 8.380 0.018 -0.350 0.429 147 A N -0.197 122.617 122.820 -0.009 0.000 1.970 147 A HA -0.066 nan 4.320 nan 0.000 0.216 147 A C 1.842 179.434 177.584 0.013 0.000 1.170 147 A CA 2.736 54.775 52.037 0.002 0.000 0.645 147 A CB -0.805 18.210 19.000 0.024 0.000 0.816 147 A HN -0.201 8.137 8.150 0.010 -0.182 0.447 148 c N -0.501 118.119 118.600 0.034 0.000 2.432 148 c HA -0.263 nan 4.570 nan 0.000 0.277 148 c C 2.297 176.371 174.090 -0.028 0.000 1.249 148 c CA 3.468 59.842 56.329 0.076 0.000 1.725 148 c CB -1.345 41.217 42.510 0.087 0.000 2.028 148 c HN -0.417 8.025 8.230 0.038 -0.189 0.477 149 I N 0.842 121.316 120.570 -0.161 0.000 2.264 149 I HA -0.466 nan 4.170 nan 0.000 0.248 149 I C 2.110 178.063 176.117 -0.273 0.000 1.111 149 I CA 2.626 63.736 61.300 -0.317 0.000 1.382 149 I CB -1.703 35.926 38.000 -0.619 0.000 1.060 149 I HN 0.329 8.448 8.210 -0.152 0.000 0.418 150 E N -0.172 119.923 120.200 -0.175 0.000 2.077 150 E HA -0.316 nan 4.350 nan 0.000 0.193 150 E C 2.618 179.163 176.600 -0.090 0.000 0.989 150 E CA 2.995 59.320 56.400 -0.125 0.000 0.800 150 E CB -0.475 29.189 29.700 -0.060 0.000 0.746 150 E HN -0.023 8.176 8.360 -0.144 0.075 0.452 151 S N -0.063 115.620 115.700 -0.027 0.000 2.402 151 S HA -0.243 nan 4.470 nan 0.000 0.229 151 S C 2.380 176.993 174.600 0.021 0.000 1.021 151 S CA 3.775 61.994 58.200 0.031 0.000 0.974 151 S CB -0.604 62.663 63.200 0.113 0.000 0.800 151 S HN -0.025 8.202 8.310 -0.011 0.077 0.484 152 I N 2.882 123.413 120.570 -0.064 0.000 2.179 152 I HA -0.456 nan 4.170 nan 0.000 0.242 152 I C 2.590 178.551 176.117 -0.261 0.000 1.088 152 I CA 3.625 64.801 61.300 -0.206 0.000 1.357 152 I CB -0.371 37.386 38.000 -0.405 0.000 1.051 152 I HN -0.308 7.857 8.210 -0.074 0.000 0.409 153 R N -0.648 119.615 120.500 -0.396 0.000 2.070 153 R HA -0.368 nan 4.340 nan 0.000 0.233 153 R C 1.536 177.753 176.300 -0.138 0.000 1.137 153 R CA 3.412 59.230 56.100 -0.470 0.000 0.945 153 R CB -0.052 29.945 30.300 -0.503 0.000 0.845 153 R HN -0.194 7.848 8.270 -0.379 0.000 0.430 154 N N -4.209 114.443 118.700 -0.080 0.000 2.515 154 N HA -0.085 nan 4.740 nan 0.000 0.191 154 N C 0.299 175.812 175.510 0.005 0.000 1.182 154 N CA -0.332 52.711 53.050 -0.013 0.000 0.879 154 N CB -0.151 38.333 38.487 -0.006 0.000 0.984 154 N HN -0.185 8.134 8.380 -0.101 0.000 0.453 155 G N -2.568 106.232 108.800 0.000 0.000 2.147 155 G HA2 -0.333 nan 3.960 nan 0.000 0.244 155 G HA3 -0.333 nan 3.960 nan 0.000 0.244 155 G C 0.100 175.028 174.900 0.046 0.000 1.005 155 G CA 0.407 45.522 45.100 0.024 0.000 0.713 155 G HN -0.422 7.663 8.290 -0.032 0.186 0.515 156 T N -4.973 109.616 114.554 0.059 0.000 3.129 156 T HA 0.101 nan 4.350 nan 0.000 0.267 156 T C -0.326 174.440 174.700 0.109 0.000 1.018 156 T CA -1.560 60.578 62.100 0.064 0.000 0.903 156 T CB 0.636 69.526 68.868 0.036 0.000 1.067 156 T HN -0.143 8.282 8.240 0.050 -0.155 0.549 157 Y N 3.820 124.125 120.300 0.009 0.000 2.632 157 Y HA -0.236 nan 4.550 nan 0.000 0.329 157 Y C -1.078 174.875 175.900 0.088 0.000 1.174 157 Y CA 0.877 59.005 58.100 0.048 0.000 1.469 157 Y CB 0.693 39.158 38.460 0.009 0.000 1.242 157 Y HN -0.736 7.618 8.280 0.220 0.058 0.540 158 D N 7.478 127.692 120.400 -0.309 0.000 2.373 158 D HA 0.098 nan 4.640 nan 0.000 0.227 158 D C -0.148 175.876 176.300 -0.459 0.000 1.091 158 D CA -1.811 52.034 54.000 -0.257 0.000 0.840 158 D CB 1.164 41.829 40.800 -0.226 0.000 1.060 158 D HN 0.125 8.313 8.370 -0.303 0.000 0.502 159 H N 3.065 121.996 119.070 -0.231 0.000 2.423 159 H HA -0.171 nan 4.556 nan 0.000 0.297 159 H C 1.800 177.097 175.328 -0.051 0.000 1.075 159 H CA 2.260 58.277 56.048 -0.052 0.000 1.342 159 H CB 0.161 30.020 29.762 0.161 0.000 1.395 159 H HN 0.425 8.847 8.280 0.237 0.000 0.530 160 D N 0.495 120.329 120.400 -0.944 0.000 2.123 160 D HA -0.248 nan 4.640 nan 0.000 0.196 160 D C 2.758 178.807 176.300 -0.419 0.000 0.992 160 D CA 3.608 57.196 54.000 -0.688 0.000 0.833 160 D CB -0.175 40.325 40.800 -0.500 0.000 0.954 160 D HN -0.023 8.112 8.370 -0.805 -0.247 0.455 161 V N -1.575 118.056 119.914 -0.472 0.000 2.439 161 V HA -0.244 nan 4.120 nan 0.000 0.253 161 V C 1.158 176.822 176.094 -0.717 0.000 1.074 161 V CA 2.693 64.612 62.300 -0.635 0.000 1.076 161 V CB -0.295 30.988 31.823 -0.900 0.000 0.664 161 V HN -0.342 7.721 8.190 -0.458 -0.149 0.461 162 Y N -7.504 112.573 120.300 -0.370 0.000 2.557 162 Y HA 0.309 nan 4.550 nan 0.000 0.247 162 Y C 0.257 176.042 175.900 -0.192 0.000 1.164 162 Y CA -1.719 56.156 58.100 -0.375 0.000 1.218 162 Y CB -0.091 37.850 38.460 -0.866 0.000 1.210 162 Y HN -0.545 7.458 8.280 -0.230 0.139 0.529 163 R N 2.251 122.733 120.500 -0.029 0.000 2.080 163 R HA -0.464 nan 4.340 nan 0.000 0.236 163 R C 1.247 177.573 176.300 0.043 0.000 1.137 163 R CA 4.666 60.786 56.100 0.034 0.000 0.943 163 R CB -0.367 29.921 30.300 -0.021 0.000 0.846 163 R HN -0.258 7.801 8.270 -0.140 0.127 0.431 164 D N -2.593 117.811 120.400 0.006 0.000 2.144 164 D HA -0.258 nan 4.640 nan 0.000 0.200 164 D C 1.982 178.308 176.300 0.043 0.000 0.978 164 D CA 3.939 57.953 54.000 0.023 0.000 0.833 164 D CB -0.612 40.188 40.800 -0.000 0.000 0.961 164 D HN 0.214 8.564 8.370 -0.034 0.000 0.470 165 E N 1.019 121.248 120.200 0.049 0.000 2.031 165 E HA -0.291 nan 4.350 nan 0.000 0.193 165 E C 1.646 178.320 176.600 0.123 0.000 0.994 165 E CA 2.797 59.249 56.400 0.087 0.000 0.800 165 E CB -0.007 29.762 29.700 0.115 0.000 0.752 165 E HN -0.263 8.112 8.360 0.025 0.000 0.447 166 A N -0.250 122.665 122.820 0.157 0.000 1.877 166 A HA -0.231 nan 4.320 nan 0.000 0.216 166 A C 2.314 179.914 177.584 0.028 0.000 1.186 166 A CA 3.196 55.337 52.037 0.173 0.000 0.620 166 A CB -0.624 18.523 19.000 0.246 0.000 0.822 166 A HN 0.201 8.442 8.150 0.152 0.000 0.443 167 L N -2.451 118.785 121.223 0.021 0.000 2.083 167 L HA -0.510 nan 4.340 nan 0.000 0.209 167 L C 2.182 179.059 176.870 0.010 0.000 1.083 167 L CA 2.993 57.824 54.840 -0.013 0.000 0.752 167 L CB -0.679 41.440 42.059 0.100 0.000 0.899 167 L HN 0.405 8.673 8.230 0.064 0.000 0.433 168 N N -0.613 118.113 118.700 0.043 0.000 2.058 168 N HA -0.367 nan 4.740 nan 0.000 0.191 168 N C 2.072 177.600 175.510 0.031 0.000 1.037 168 N CA 3.613 56.695 53.050 0.053 0.000 0.848 168 N CB -0.085 38.436 38.487 0.056 0.000 1.021 168 N HN -0.089 8.323 8.380 0.053 0.000 0.422 169 N N -1.206 117.514 118.700 0.032 0.000 2.149 169 N HA -0.346 nan 4.740 nan 0.000 0.188 169 N C 1.190 176.671 175.510 -0.047 0.000 1.019 169 N CA 2.975 56.059 53.050 0.056 0.000 0.857 169 N CB 0.140 38.719 38.487 0.153 0.000 0.997 169 N HN -0.334 8.077 8.380 0.052 0.000 0.426 170 R N -1.961 118.360 120.500 -0.298 0.000 2.080 170 R HA -0.107 nan 4.340 nan 0.000 0.222 170 R C 0.777 176.744 176.300 -0.555 0.000 1.107 170 R CA 2.418 58.044 56.100 -0.790 0.000 0.980 170 R CB 0.723 30.295 30.300 -1.212 0.000 0.879 170 R HN -0.241 7.859 8.270 -0.237 0.028 0.439 171 F N -3.002 116.870 119.950 -0.130 0.000 2.403 171 F HA 0.067 nan 4.527 nan 0.000 0.263 171 F C 1.542 177.321 175.800 -0.035 0.000 1.020 171 F CA 0.855 58.809 58.000 -0.076 0.000 1.091 171 F CB 0.094 39.062 39.000 -0.054 0.000 1.141 171 F HN -0.390 7.804 8.300 -0.176 0.000 0.633 172 Q N -1.395 118.524 119.800 0.198 0.000 1.992 172 Q HA -0.444 nan 4.340 nan 0.000 0.216 172 Q C 2.238 178.288 176.000 0.083 0.000 1.047 172 Q CA 2.795 58.666 55.803 0.112 0.000 0.899 172 Q CB 0.006 28.794 28.738 0.083 0.000 1.021 172 Q HN -0.329 8.071 8.270 0.218 0.000 0.421 173 I N -3.633 116.979 120.570 0.069 0.000 4.809 173 I HA -0.464 nan 4.170 nan 0.000 0.047 173 I C 0.667 176.814 176.117 0.050 0.000 0.632 173 I CA 2.586 63.921 61.300 0.059 0.000 0.472 173 I CB -0.847 37.191 38.000 0.064 0.000 0.481 173 I HN -0.071 8.179 8.210 0.067 0.000 0.157 174 K N -1.638 118.792 120.400 0.049 0.000 2.929 174 K HA 0.218 nan 4.320 nan 0.000 0.155 174 K C -0.307 176.314 176.600 0.035 0.000 1.096 174 K CA -0.113 56.197 56.287 0.038 0.000 1.123 174 K CB 1.043 33.563 32.500 0.034 0.000 0.757 174 K HN 0.204 8.488 8.250 0.057 0.000 0.405 175 G N 0.000 108.824 108.800 0.040 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 8.320 8.290 0.050 0.000 0.925