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_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 L N 0.086 121.276 121.223 -0.055 0.000 2.191 2 L HA -0.247 nan 4.340 nan 0.000 0.212 2 L C 1.286 177.831 176.870 -0.540 0.000 1.103 2 L CA 2.539 57.180 54.840 -0.331 0.000 0.769 2 L CB 0.385 42.122 42.059 -0.537 0.000 0.908 2 L HN 0.022 8.598 8.230 0.030 -0.328 0.438 3 F N -4.864 115.091 119.950 0.009 0.000 2.714 3 F HA 0.084 nan 4.527 nan 0.000 0.294 3 F C 0.935 176.758 175.800 0.038 0.000 1.120 3 F CA -0.486 57.531 58.000 0.029 0.000 1.398 3 F CB 0.703 39.720 39.000 0.029 0.000 1.120 3 F HN -0.425 8.282 8.300 0.288 -0.234 0.589 4 G N -1.370 107.493 108.800 0.106 0.000 2.198 4 G HA2 -0.425 nan 3.960 nan 0.000 0.260 4 G HA3 -0.425 nan 3.960 nan 0.000 0.260 4 G C -0.760 174.125 174.900 -0.025 0.000 1.025 4 G CA 0.374 45.505 45.100 0.052 0.000 0.769 4 G HN -0.106 8.587 8.290 0.104 -0.341 0.507 5 A N 0.772 123.478 122.820 -0.190 0.000 1.896 5 A HA 0.290 nan 4.320 nan 0.000 0.213 5 A C -0.217 177.016 177.584 -0.585 0.000 1.306 5 A CA 0.708 52.258 52.037 -0.812 0.000 0.626 5 A CB 1.145 19.799 19.000 -0.577 0.000 0.994 5 A HN 0.041 8.452 8.150 -0.039 -0.285 0.475 6 I N -0.324 120.059 120.570 -0.311 0.000 2.618 6 I HA -0.399 nan 4.170 nan 0.000 0.284 6 I C -0.215 175.791 176.117 -0.184 0.000 1.146 6 I CA 1.670 62.829 61.300 -0.234 0.000 1.425 6 I CB 0.064 37.980 38.000 -0.140 0.000 1.383 6 I HN -0.665 7.673 8.210 -0.208 -0.252 0.562 7 A N 4.601 127.312 122.820 -0.182 0.000 2.783 7 A HA -0.330 nan 4.320 nan 0.000 0.292 7 A C -1.189 176.326 177.584 -0.116 0.000 1.495 7 A CA 0.922 52.881 52.037 -0.130 0.000 0.787 7 A CB -1.346 17.595 19.000 -0.098 0.000 1.017 7 A HN 0.557 8.581 8.150 -0.211 0.000 0.516 8 G N -2.351 106.352 108.800 -0.162 0.000 3.420 8 G HA2 0.219 nan 3.960 nan 0.000 0.183 8 G HA3 0.219 nan 3.960 nan 0.000 0.183 8 G C -0.400 174.443 174.900 -0.096 0.000 1.315 8 G CA -0.223 44.810 45.100 -0.112 0.000 0.958 8 G HN -0.406 7.750 8.290 -0.228 -0.002 0.745 9 F N -0.363 119.515 119.950 -0.119 0.000 2.407 9 F HA 0.082 nan 4.527 nan 0.000 0.299 9 F C 0.085 175.791 175.800 -0.156 0.000 1.097 9 F CA 0.753 58.665 58.000 -0.147 0.000 1.422 9 F CB 0.631 39.505 39.000 -0.210 0.000 1.067 9 F HN -0.069 8.166 8.300 -0.108 0.000 0.539 10 I N 1.192 121.473 120.570 -0.481 0.000 2.291 10 I HA -0.088 nan 4.170 nan 0.000 0.292 10 I C 0.268 176.255 176.117 -0.217 0.000 1.064 10 I CA -0.419 60.679 61.300 -0.337 0.000 1.269 10 I CB -0.388 37.300 38.000 -0.520 0.000 1.418 10 I HN -0.229 7.521 8.210 -0.700 0.040 0.485 11 E N 9.986 130.122 120.200 -0.108 0.000 2.086 11 E HA -0.378 nan 4.350 nan 0.000 0.200 11 E C -1.297 175.251 176.600 -0.087 0.000 1.012 11 E CA 2.590 58.947 56.400 -0.070 0.000 0.812 11 E CB 0.312 30.000 29.700 -0.020 0.000 0.743 11 E HN 0.547 8.867 8.360 -0.066 0.000 0.453 12 N N -4.236 114.403 118.700 -0.102 0.000 3.046 12 N HA -0.027 nan 4.740 nan 0.000 0.243 12 N C -1.029 174.375 175.510 -0.176 0.000 1.452 12 N CA -0.610 52.376 53.050 -0.107 0.000 0.882 12 N CB 1.364 39.829 38.487 -0.037 0.000 1.425 12 N HN -0.418 7.901 8.380 -0.101 0.000 0.517 13 G N -2.236 106.461 108.800 -0.171 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 -0.893 173.988 174.900 -0.031 0.000 1.212 13 G CA -0.832 44.122 45.100 -0.244 0.000 0.939 13 G HN -0.037 8.178 8.290 -0.125 0.000 0.513 14 W N -0.574 120.684 121.300 -0.070 0.000 2.296 14 W HA 0.253 nan 4.660 nan 0.000 0.316 14 W C 0.927 177.412 176.519 -0.056 0.000 1.022 14 W CA -2.906 54.409 57.345 -0.050 0.000 1.324 14 W CB -0.702 28.740 29.460 -0.031 0.000 1.227 14 W HN 0.065 8.181 8.180 -0.106 0.000 0.409 15 E N 5.324 125.615 120.200 0.152 0.000 2.204 15 E HA -0.253 nan 4.350 nan 0.000 0.194 15 E C 1.303 177.942 176.600 0.065 0.000 0.989 15 E CA 2.199 58.637 56.400 0.063 0.000 0.824 15 E CB -0.219 29.499 29.700 0.029 0.000 0.756 15 E HN 0.599 9.050 8.360 0.152 0.000 0.477 16 G N -1.311 107.536 108.800 0.079 0.000 2.471 16 G HA2 -0.167 nan 3.960 nan 0.000 0.219 16 G HA3 -0.167 nan 3.960 nan 0.000 0.219 16 G C -0.973 173.969 174.900 0.070 0.000 1.125 16 G CA -0.433 44.691 45.100 0.041 0.000 0.775 16 G HN -0.034 8.291 8.290 0.097 0.024 0.548 17 M N 1.904 121.590 119.600 0.144 0.000 2.266 17 M HA -0.068 nan 4.480 nan 0.000 0.340 17 M C -0.177 176.187 176.300 0.107 0.000 1.486 17 M CA 0.657 56.054 55.300 0.161 0.000 1.209 17 M CB 0.087 32.854 32.600 0.279 0.000 1.714 17 M HN -0.736 7.505 8.290 0.181 0.157 0.459 18 I N 1.875 122.498 120.570 0.087 0.000 4.057 18 I HA 0.206 nan 4.170 nan 0.000 0.334 18 I C 0.022 176.191 176.117 0.086 0.000 1.308 18 I CA 1.017 62.359 61.300 0.071 0.000 1.125 18 I CB 0.333 38.363 38.000 0.049 0.000 1.034 18 I HN 0.227 8.487 8.210 0.084 0.000 0.401 19 D N -0.613 119.847 120.400 0.100 0.000 2.340 19 D HA 0.025 nan 4.640 nan 0.000 0.217 19 D C 0.077 176.448 176.300 0.118 0.000 1.081 19 D CA -0.114 53.944 54.000 0.098 0.000 0.842 19 D CB -0.273 40.581 40.800 0.089 0.000 0.934 19 D HN -0.052 8.336 8.370 0.107 0.047 0.511 20 G N -3.126 105.768 108.800 0.157 0.000 2.328 20 G HA2 -0.085 nan 3.960 nan 0.000 0.295 20 G HA3 -0.085 nan 3.960 nan 0.000 0.295 20 G C -2.036 173.026 174.900 0.269 0.000 1.413 20 G CA -0.099 45.111 45.100 0.183 0.000 0.817 20 G HN -0.855 7.482 8.290 0.159 0.048 0.546 21 W N -0.481 120.750 121.300 -0.115 0.000 2.704 21 W HA 0.131 nan 4.660 nan 0.000 0.266 21 W C -0.263 175.910 176.519 -0.578 0.000 1.266 21 W CA -0.830 56.288 57.345 -0.378 0.000 1.377 21 W CB 1.290 30.414 29.460 -0.559 0.000 1.082 21 W HN -0.016 8.299 8.180 0.226 0.000 0.608 22 Y N -6.244 114.145 120.300 0.147 0.000 2.576 22 Y HA 0.255 nan 4.550 nan 0.000 0.346 22 Y C -1.338 174.545 175.900 -0.029 0.000 1.018 22 Y CA -1.022 57.070 58.100 -0.014 0.000 1.050 22 Y CB 3.048 41.483 38.460 -0.042 0.000 1.280 22 Y HN -0.817 7.598 8.280 0.226 0.000 0.474 23 G N -1.312 107.494 108.800 0.011 0.000 2.341 23 G HA2 0.395 nan 3.960 nan 0.000 0.299 23 G HA3 0.395 nan 3.960 nan 0.000 0.299 23 G C -2.224 172.621 174.900 -0.091 0.000 1.274 23 G CA 0.610 45.709 45.100 -0.001 0.000 0.853 23 G HN -0.021 8.222 8.290 -0.080 0.000 0.493 24 F N -1.222 118.956 119.950 0.379 0.000 2.561 24 F HA 0.349 nan 4.527 nan 0.000 0.321 24 F C -1.228 174.759 175.800 0.311 0.000 1.065 24 F CA -1.473 56.748 58.000 0.369 0.000 0.934 24 F CB 3.876 43.011 39.000 0.225 0.000 1.215 24 F HN 0.500 9.136 8.300 0.560 0.000 0.471 25 R N 1.051 121.821 120.500 0.450 0.000 2.574 25 R HA 0.632 nan 4.340 nan 0.000 0.288 25 R C -1.690 174.726 176.300 0.193 0.000 1.004 25 R CA -0.960 55.217 56.100 0.128 0.000 0.895 25 R CB 3.201 33.373 30.300 -0.213 0.000 1.191 25 R HN 0.303 8.910 8.270 0.562 0.000 0.444 26 H N 2.651 121.746 119.070 0.041 0.000 2.946 26 H HA 0.418 nan 4.556 nan 0.000 0.365 26 H C -2.277 173.045 175.328 -0.010 0.000 1.197 26 H CA -1.558 54.508 56.048 0.030 0.000 1.131 26 H CB 3.445 33.217 29.762 0.015 0.000 1.849 26 H HN 0.639 8.808 8.280 -0.185 0.000 0.555 27 Q N 1.182 120.895 119.800 -0.144 0.000 2.350 27 Q HA 0.237 nan 4.340 nan 0.000 0.255 27 Q C -1.748 174.244 176.000 -0.013 0.000 0.951 27 Q CA -1.098 54.604 55.803 -0.168 0.000 0.751 27 Q CB 1.937 30.604 28.738 -0.117 0.000 1.296 27 Q HN 0.174 8.458 8.270 0.023 0.000 0.453 28 N N 3.641 122.371 118.700 0.050 0.000 2.815 28 N HA 0.341 nan 4.740 nan 0.000 0.315 28 N C 1.307 176.832 175.510 0.023 0.000 1.320 28 N CA -1.562 51.522 53.050 0.056 0.000 0.846 28 N CB 2.075 40.629 38.487 0.110 0.000 1.344 28 N HN 0.781 9.072 8.380 0.020 0.102 0.593 29 S N -2.843 112.868 115.700 0.019 0.000 2.537 29 S HA -0.205 nan 4.470 nan 0.000 0.240 29 S C 0.505 175.118 174.600 0.021 0.000 0.981 29 S CA 2.708 60.917 58.200 0.015 0.000 0.948 29 S CB -0.592 62.620 63.200 0.019 0.000 0.759 29 S HN 0.134 8.453 8.310 0.017 0.000 0.531 30 E N 0.074 120.295 120.200 0.035 0.000 2.340 30 E HA 0.121 nan 4.350 nan 0.000 0.198 30 E C -0.104 176.515 176.600 0.032 0.000 0.961 30 E CA 0.021 56.443 56.400 0.037 0.000 0.905 30 E CB 1.410 31.140 29.700 0.050 0.000 0.884 30 E HN -0.599 7.924 8.360 0.048 -0.134 0.491 31 G N -2.287 106.530 108.800 0.029 0.000 2.367 31 G HA2 -0.105 nan 3.960 nan 0.000 0.272 31 G HA3 -0.105 nan 3.960 nan 0.000 0.272 31 G C -3.190 171.652 174.900 -0.097 0.000 1.271 31 G CA 0.199 45.292 45.100 -0.012 0.000 0.893 31 G HN -0.548 7.884 8.290 0.041 -0.118 0.485 32 T N -3.743 110.706 114.554 -0.174 0.000 2.907 32 T HA 0.974 nan 4.350 nan 0.000 0.292 32 T C -1.128 173.356 174.700 -0.361 0.000 1.043 32 T CA -2.542 59.319 62.100 -0.398 0.000 1.003 32 T CB 2.661 71.377 68.868 -0.253 0.000 1.084 32 T HN -0.120 8.058 8.240 -0.103 0.000 0.483 33 G N -1.041 107.446 108.800 -0.522 0.000 2.646 33 G HA2 0.244 nan 3.960 nan 0.000 0.291 33 G HA3 0.244 nan 3.960 nan 0.000 0.291 33 G C -3.597 171.319 174.900 0.026 0.000 1.445 33 G CA 0.300 45.381 45.100 -0.031 0.000 0.814 33 G HN -0.087 7.660 8.290 -0.906 0.000 0.495 34 Q N -0.787 119.048 119.800 0.058 0.000 2.433 34 Q HA 0.863 nan 4.340 nan 0.000 0.279 34 Q C -2.198 173.891 176.000 0.150 0.000 1.105 34 Q CA -2.057 53.782 55.803 0.061 0.000 0.815 34 Q CB 3.516 32.214 28.738 -0.066 0.000 1.403 34 Q HN 0.285 8.592 8.270 0.063 0.000 0.435 35 A N 1.387 124.346 122.820 0.231 0.000 2.530 35 A HA 0.274 nan 4.320 nan 0.000 0.297 35 A C -2.383 175.387 177.584 0.310 0.000 1.059 35 A CA 0.345 52.523 52.037 0.234 0.000 0.782 35 A CB 3.425 22.552 19.000 0.212 0.000 1.301 35 A HN 0.672 8.999 8.150 0.294 0.000 0.394 36 A N 2.284 125.247 122.820 0.238 0.000 2.386 36 A HA 0.279 nan 4.320 nan 0.000 0.248 36 A C -1.375 176.363 177.584 0.257 0.000 1.082 36 A CA -0.653 51.525 52.037 0.236 0.000 0.789 36 A CB 0.574 19.680 19.000 0.177 0.000 1.025 36 A HN 0.123 8.645 8.150 0.186 -0.260 0.490 37 D N 0.305 120.849 120.400 0.240 0.000 2.329 37 D HA 0.207 nan 4.640 nan 0.000 0.232 37 D C 0.419 176.818 176.300 0.166 0.000 1.088 37 D CA -0.580 53.567 54.000 0.245 0.000 0.835 37 D CB 1.246 42.167 40.800 0.202 0.000 1.078 37 D HN 0.418 8.812 8.370 0.211 0.103 0.495 38 L N 4.157 125.455 121.223 0.125 0.000 2.341 38 L HA -0.136 nan 4.340 nan 0.000 0.214 38 L C 0.974 177.866 176.870 0.037 0.000 1.115 38 L CA 2.283 57.163 54.840 0.068 0.000 0.820 38 L CB 0.025 42.114 42.059 0.049 0.000 0.944 38 L HN 0.505 8.816 8.230 0.136 0.000 0.452 39 K N -0.455 119.972 120.400 0.046 0.000 2.025 39 K HA -0.346 nan 4.320 nan 0.000 0.207 39 K C 2.135 178.729 176.600 -0.011 0.000 1.049 39 K CA 3.843 60.138 56.287 0.012 0.000 0.933 39 K CB -0.253 32.258 32.500 0.018 0.000 0.714 39 K HN -0.391 7.997 8.250 0.076 -0.092 0.438 40 S N -1.669 114.028 115.700 -0.005 0.000 2.406 40 S HA -0.185 nan 4.470 nan 0.000 0.228 40 S C 2.054 176.689 174.600 0.058 0.000 1.020 40 S CA 3.773 61.930 58.200 -0.072 0.000 0.965 40 S CB -0.098 62.962 63.200 -0.233 0.000 0.798 40 S HN 0.182 8.882 8.310 0.028 -0.374 0.488 41 T N 5.860 120.505 114.554 0.151 0.000 2.720 41 T HA -0.322 nan 4.350 nan 0.000 0.268 41 T C 2.050 176.600 174.700 -0.251 0.000 1.037 41 T CA 4.988 67.086 62.100 -0.002 0.000 1.144 41 T CB -0.734 68.102 68.868 -0.054 0.000 0.864 41 T HN -0.539 7.800 8.240 0.166 0.000 0.444 42 Q N 1.184 120.893 119.800 -0.151 0.000 2.119 42 Q HA -0.249 nan 4.340 nan 0.000 0.201 42 Q C 1.655 177.569 176.000 -0.144 0.000 0.972 42 Q CA 2.527 58.231 55.803 -0.165 0.000 0.847 42 Q CB -0.730 27.952 28.738 -0.093 0.000 0.903 42 Q HN -0.039 8.183 8.270 -0.079 0.000 0.433 43 A N -0.512 122.249 122.820 -0.098 0.000 1.883 43 A HA -0.321 nan 4.320 nan 0.000 0.217 43 A C 1.957 179.494 177.584 -0.078 0.000 1.186 43 A CA 3.042 55.032 52.037 -0.078 0.000 0.624 43 A CB -0.989 17.967 19.000 -0.075 0.000 0.822 43 A HN 0.017 8.052 8.150 -0.078 0.068 0.444 44 A N -1.713 121.069 122.820 -0.063 0.000 1.898 44 A HA -0.277 nan 4.320 nan 0.000 0.216 44 A C 2.009 179.497 177.584 -0.161 0.000 1.181 44 A CA 2.916 54.948 52.037 -0.009 0.000 0.620 44 A CB -0.628 18.520 19.000 0.247 0.000 0.819 44 A HN -0.066 8.063 8.150 -0.035 0.000 0.442 45 I N -1.457 118.861 120.570 -0.419 0.000 2.252 45 I HA -0.615 nan 4.170 nan 0.000 0.245 45 I C 1.628 177.651 176.117 -0.157 0.000 1.102 45 I CA 4.367 65.428 61.300 -0.397 0.000 1.385 45 I CB -0.288 37.396 38.000 -0.527 0.000 1.064 45 I HN 0.048 7.971 8.210 -0.478 0.000 0.414 46 D N -0.261 120.065 120.400 -0.124 0.000 2.144 46 D HA -0.293 nan 4.640 nan 0.000 0.199 46 D C 2.853 179.138 176.300 -0.026 0.000 0.984 46 D CA 3.855 57.817 54.000 -0.062 0.000 0.834 46 D CB -0.656 40.111 40.800 -0.055 0.000 0.955 46 D HN 0.299 8.578 8.370 -0.152 0.000 0.465 47 Q N -0.249 119.541 119.800 -0.017 0.000 2.083 47 Q HA -0.229 nan 4.340 nan 0.000 0.198 47 Q C 2.769 178.793 176.000 0.040 0.000 0.969 47 Q CA 3.090 58.905 55.803 0.019 0.000 0.838 47 Q CB 0.244 28.995 28.738 0.023 0.000 0.900 47 Q HN -0.697 7.551 8.270 -0.037 0.000 0.436 48 I N 0.426 121.022 120.570 0.043 0.000 2.394 48 I HA -0.557 nan 4.170 nan 0.000 0.251 48 I C 1.826 177.977 176.117 0.056 0.000 1.136 48 I CA 3.836 65.180 61.300 0.072 0.000 1.425 48 I CB -0.334 37.746 38.000 0.133 0.000 1.079 48 I HN -0.151 8.074 8.210 0.025 0.000 0.425 49 N N 0.227 118.944 118.700 0.029 0.000 2.216 49 N HA -0.252 nan 4.740 nan 0.000 0.183 49 N C 2.390 177.915 175.510 0.025 0.000 1.017 49 N CA 3.919 56.983 53.050 0.023 0.000 0.861 49 N CB -0.284 38.206 38.487 0.005 0.000 0.986 49 N HN 0.327 8.712 8.380 0.009 0.000 0.428 50 G N 0.085 108.900 108.800 0.025 0.000 2.418 50 G HA2 -0.334 nan 3.960 nan 0.000 0.217 50 G HA3 -0.334 nan 3.960 nan 0.000 0.217 50 G C 0.565 175.488 174.900 0.038 0.000 1.158 50 G CA 1.854 46.971 45.100 0.028 0.000 0.771 50 G HN 0.190 8.414 8.290 0.021 0.079 0.545 51 K N 2.097 122.530 120.400 0.054 0.000 2.057 51 K HA -0.258 nan 4.320 nan 0.000 0.207 51 K C 1.847 178.477 176.600 0.050 0.000 1.049 51 K CA 2.798 59.124 56.287 0.065 0.000 0.931 51 K CB 0.056 32.613 32.500 0.094 0.000 0.714 51 K HN -0.359 7.919 8.250 0.057 0.005 0.440 52 L N -0.640 120.611 121.223 0.046 0.000 2.046 52 L HA -0.343 nan 4.340 nan 0.000 0.208 52 L C 1.806 178.693 176.870 0.027 0.000 1.077 52 L CA 2.732 57.595 54.840 0.037 0.000 0.747 52 L CB -0.371 41.711 42.059 0.037 0.000 0.896 52 L HN -0.074 8.109 8.230 0.049 0.076 0.432 53 N N -1.768 116.947 118.700 0.025 0.000 2.331 53 N HA -0.279 nan 4.740 nan 0.000 0.180 53 N C 2.460 177.981 175.510 0.018 0.000 1.019 53 N CA 2.751 55.812 53.050 0.018 0.000 0.881 53 N CB -0.445 38.051 38.487 0.016 0.000 0.972 53 N HN 0.134 8.530 8.380 0.027 0.000 0.435 54 R N 0.331 120.845 120.500 0.023 0.000 2.090 54 R HA -0.130 nan 4.340 nan 0.000 0.228 54 R C 2.872 179.186 176.300 0.023 0.000 1.110 54 R CA 2.556 58.670 56.100 0.023 0.000 0.973 54 R CB -0.129 30.188 30.300 0.027 0.000 0.869 54 R HN -0.599 7.668 8.270 0.027 0.019 0.440 55 V N 0.691 120.620 119.914 0.025 0.000 2.719 55 V HA -0.216 nan 4.120 nan 0.000 0.252 55 V C 1.390 177.491 176.094 0.012 0.000 1.065 55 V CA 3.238 65.552 62.300 0.023 0.000 1.086 55 V CB -0.216 31.622 31.823 0.026 0.000 0.700 55 V HN -0.619 7.587 8.190 0.028 0.000 0.467 56 I N -3.621 116.954 120.570 0.009 0.000 3.793 56 I HA -0.021 nan 4.170 nan 0.000 0.315 56 I C -0.555 175.560 176.117 -0.004 0.000 1.275 56 I CA 0.097 61.397 61.300 -0.000 0.000 1.214 56 I CB 0.155 38.157 38.000 0.003 0.000 1.018 56 I HN -0.474 7.651 8.210 0.013 0.093 0.439 57 E N 1.330 121.531 120.200 0.001 0.000 2.493 57 E HA -0.218 nan 4.350 nan 0.000 0.255 57 E C -0.566 176.029 176.600 -0.009 0.000 0.999 57 E CA 0.363 56.763 56.400 0.001 0.000 0.934 57 E CB 0.063 29.768 29.700 0.010 0.000 0.940 57 E HN -0.794 7.383 8.360 0.007 0.188 0.473 58 K N 6.565 126.957 120.400 -0.013 0.000 4.219 58 K HA -0.262 nan 4.320 nan 0.000 0.459 58 K C -0.123 176.450 176.600 -0.045 0.000 1.025 58 K CA 0.675 56.948 56.287 -0.023 0.000 0.929 58 K CB -0.312 32.180 32.500 -0.014 0.000 1.918 58 K HN 0.244 8.489 8.250 -0.008 0.000 0.276 59 T N 1.328 115.847 114.554 -0.059 0.000 2.799 59 T HA 0.076 nan 4.350 nan 0.000 0.296 59 T C 0.061 174.706 174.700 -0.092 0.000 0.947 59 T CA -0.648 61.396 62.100 -0.093 0.000 1.141 59 T CB 0.261 69.074 68.868 -0.093 0.000 0.891 59 T HN 0.197 8.409 8.240 -0.048 0.000 0.533 60 N N 4.730 123.364 118.700 -0.111 0.000 2.467 60 N HA -0.059 nan 4.740 nan 0.000 0.262 60 N C -1.126 174.292 175.510 -0.153 0.000 1.234 60 N CA -1.058 51.931 53.050 -0.102 0.000 0.952 60 N CB 1.635 40.070 38.487 -0.085 0.000 1.158 60 N HN 0.312 8.608 8.380 -0.140 0.000 0.463 61 E N -1.577 118.514 120.200 -0.180 0.000 2.191 61 E HA 0.171 nan 4.350 nan 0.000 0.274 61 E C -1.111 175.184 176.600 -0.509 0.000 0.948 61 E CA -0.585 55.609 56.400 -0.342 0.000 0.802 61 E CB 1.317 30.807 29.700 -0.350 0.000 1.137 61 E HN 0.145 8.426 8.360 -0.132 0.000 0.397 62 K N 2.008 122.013 120.400 -0.658 0.000 2.426 62 K HA 0.366 nan 4.320 nan 0.000 0.251 62 K C -1.210 174.936 176.600 -0.756 0.000 0.941 62 K CA -0.624 55.337 56.287 -0.544 0.000 0.808 62 K CB 1.390 33.738 32.500 -0.252 0.000 1.265 62 K HN 0.280 8.147 8.250 -0.638 0.000 0.432 63 F N 0.179 120.145 119.950 0.026 0.000 2.186 63 F HA 0.180 nan 4.527 nan 0.000 0.195 63 F C 0.019 175.873 175.800 0.090 0.000 1.284 63 F CA 0.295 58.323 58.000 0.047 0.000 1.259 63 F CB -0.177 38.851 39.000 0.047 0.000 1.795 63 F HN 0.337 8.611 8.300 -0.043 0.000 0.270 64 H N 0.823 120.023 119.070 0.217 0.000 2.929 64 H HA 0.064 nan 4.556 nan 0.000 0.317 64 H C -1.054 174.315 175.328 0.069 0.000 1.031 64 H CA 1.675 57.787 56.048 0.106 0.000 1.466 64 H CB 0.471 30.283 29.762 0.084 0.000 1.482 64 H HN 0.016 8.572 8.280 0.461 0.000 0.561 65 Q N 7.240 126.903 119.800 -0.227 0.000 3.074 65 Q HA 0.138 nan 4.340 nan 0.000 0.208 65 Q C -1.512 174.338 176.000 -0.250 0.000 1.163 65 Q CA -0.775 54.929 55.803 -0.165 0.000 0.358 65 Q CB 1.164 29.848 28.738 -0.090 0.000 5.680 65 Q HN 0.479 8.546 8.270 -0.339 0.000 0.297 66 I N -2.838 117.641 120.570 -0.151 0.000 3.002 66 I HA 0.225 nan 4.170 nan 0.000 0.310 66 I C -1.191 174.863 176.117 -0.105 0.000 1.087 66 I CA -2.401 58.834 61.300 -0.109 0.000 1.017 66 I CB 2.369 40.364 38.000 -0.008 0.000 1.226 66 I HN -0.164 7.980 8.210 -0.110 0.000 0.443 67 E N 2.093 122.241 120.200 -0.086 0.000 2.373 67 E HA 0.020 nan 4.350 nan 0.000 0.267 67 E C -0.214 176.224 176.600 -0.270 0.000 1.032 67 E CA 0.345 56.621 56.400 -0.206 0.000 0.889 67 E CB 0.636 30.173 29.700 -0.272 0.000 0.984 67 E HN 0.350 8.695 8.360 -0.025 0.000 0.425 68 K N 0.625 120.812 120.400 -0.355 0.000 2.483 68 K HA 0.243 nan 4.320 nan 0.000 0.206 68 K C -0.881 175.520 176.600 -0.331 0.000 1.086 68 K CA -0.131 56.018 56.287 -0.230 0.000 1.052 68 K CB 0.684 33.129 32.500 -0.092 0.000 0.904 68 K HN 0.242 8.289 8.250 -0.339 0.000 0.557 69 E N -0.137 119.666 120.200 -0.662 0.000 2.308 69 E HA 0.149 nan 4.350 nan 0.000 0.275 69 E C -1.713 174.449 176.600 -0.731 0.000 0.890 69 E CA -0.076 56.058 56.400 -0.443 0.000 0.754 69 E CB 2.445 32.016 29.700 -0.215 0.000 1.207 69 E HN -0.328 7.506 8.360 -0.876 0.000 0.426 70 F N 0.941 120.897 119.950 0.011 0.000 2.588 70 F HA 0.348 nan 4.527 nan 0.000 0.310 70 F C 0.375 176.182 175.800 0.011 0.000 1.082 70 F CA -0.474 57.532 58.000 0.011 0.000 0.929 70 F CB 1.488 40.495 39.000 0.012 0.000 1.254 70 F HN -0.285 8.071 8.300 0.092 0.000 0.455 71 S N -0.795 115.007 115.700 0.170 0.000 2.526 71 S HA 0.082 nan 4.470 nan 0.000 0.220 71 S C -0.622 174.034 174.600 0.094 0.000 1.017 71 S CA 0.099 58.362 58.200 0.105 0.000 0.930 71 S CB 0.438 63.676 63.200 0.063 0.000 0.856 71 S HN 0.291 8.694 8.310 0.156 0.000 0.497 72 E N 1.412 121.676 120.200 0.107 0.000 2.281 72 E HA 0.118 nan 4.350 nan 0.000 0.262 72 E C -1.665 174.961 176.600 0.043 0.000 0.933 72 E CA -1.283 55.155 56.400 0.063 0.000 0.809 72 E CB 1.971 31.702 29.700 0.052 0.000 1.242 72 E HN -0.636 7.816 8.360 0.154 0.000 0.418 73 V N 0.763 120.685 119.914 0.014 0.000 2.383 73 V HA 0.061 nan 4.120 nan 0.000 0.275 73 V C -0.751 175.324 176.094 -0.032 0.000 1.036 73 V CA 0.178 62.468 62.300 -0.017 0.000 0.889 73 V CB 0.391 32.206 31.823 -0.012 0.000 0.985 73 V HN 0.324 8.523 8.190 0.016 0.000 0.459 74 E N 5.041 125.199 120.200 -0.069 0.000 2.453 74 E HA 0.064 nan 4.350 nan 0.000 0.211 74 E C 0.093 176.652 176.600 -0.070 0.000 0.897 74 E CA -0.449 55.912 56.400 -0.064 0.000 1.063 74 E CB 1.202 30.854 29.700 -0.080 0.000 1.080 74 E HN 0.623 8.919 8.360 -0.108 0.000 0.512 75 G N -0.332 108.415 108.800 -0.089 0.000 2.545 75 G HA2 -0.434 nan 3.960 nan 0.000 0.240 75 G HA3 -0.434 nan 3.960 nan 0.000 0.240 75 G C -0.209 174.640 174.900 -0.086 0.000 1.172 75 G CA -0.236 44.819 45.100 -0.075 0.000 0.949 75 G HN -0.409 7.816 8.290 -0.108 0.000 0.574 76 R N 2.787 123.248 120.500 -0.065 0.000 2.094 76 R HA -0.320 nan 4.340 nan 0.000 0.239 76 R C 1.738 178.000 176.300 -0.064 0.000 1.137 76 R CA 2.976 59.039 56.100 -0.061 0.000 0.943 76 R CB -0.083 30.191 30.300 -0.045 0.000 0.850 76 R HN 0.343 8.580 8.270 -0.054 0.000 0.433 77 I N -2.474 118.059 120.570 -0.061 0.000 2.353 77 I HA -0.277 nan 4.170 nan 0.000 0.248 77 I C 0.958 177.015 176.117 -0.100 0.000 1.119 77 I CA 2.072 63.340 61.300 -0.052 0.000 1.417 77 I CB 0.050 38.033 38.000 -0.029 0.000 1.078 77 I HN -0.134 8.041 8.210 -0.058 0.000 0.421 78 Q N -0.011 119.676 119.800 -0.187 0.000 2.172 78 Q HA -0.359 nan 4.340 nan 0.000 0.200 78 Q C 2.151 177.975 176.000 -0.293 0.000 0.964 78 Q CA 3.424 58.989 55.803 -0.397 0.000 0.855 78 Q CB -0.405 27.995 28.738 -0.564 0.000 0.918 78 Q HN -0.371 7.802 8.270 -0.161 0.000 0.444 79 D N 0.427 120.729 120.400 -0.165 0.000 2.144 79 D HA -0.270 nan 4.640 nan 0.000 0.199 79 D C 2.299 178.590 176.300 -0.015 0.000 0.984 79 D CA 3.475 57.421 54.000 -0.091 0.000 0.834 79 D CB -0.324 40.427 40.800 -0.082 0.000 0.955 79 D HN 0.219 8.501 8.370 -0.148 0.000 0.465 80 L N 0.048 121.264 121.223 -0.011 0.000 2.072 80 L HA -0.250 nan 4.340 nan 0.000 0.205 80 L C 1.256 178.186 176.870 0.099 0.000 1.079 80 L CA 3.035 57.913 54.840 0.064 0.000 0.752 80 L CB -0.084 41.997 42.059 0.036 0.000 0.906 80 L HN -0.545 7.657 8.230 -0.047 0.000 0.436 81 E N -0.601 119.632 120.200 0.054 0.000 2.058 81 E HA -0.508 nan 4.350 nan 0.000 0.194 81 E C 2.547 179.239 176.600 0.154 0.000 0.997 81 E CA 3.818 60.288 56.400 0.116 0.000 0.801 81 E CB -0.376 29.430 29.700 0.178 0.000 0.746 81 E HN -0.063 8.296 8.360 -0.002 0.000 0.450 82 K N -1.133 119.342 120.400 0.125 0.000 2.057 82 K HA -0.307 nan 4.320 nan 0.000 0.207 82 K C 2.343 179.032 176.600 0.148 0.000 1.049 82 K CA 3.183 59.563 56.287 0.154 0.000 0.931 82 K CB 0.028 32.594 32.500 0.110 0.000 0.714 82 K HN -0.369 7.895 8.250 0.024 0.000 0.440 83 Y N 0.792 121.105 120.300 0.022 0.000 2.293 83 Y HA -0.369 nan 4.550 nan 0.000 0.291 83 Y C 1.871 177.786 175.900 0.025 0.000 1.137 83 Y CA 3.450 61.560 58.100 0.017 0.000 1.202 83 Y CB 0.149 38.609 38.460 0.001 0.000 0.990 83 Y HN -0.076 8.279 8.280 0.232 0.063 0.537 84 V N -0.332 119.615 119.914 0.055 0.000 2.343 84 V HA -0.552 nan 4.120 nan 0.000 0.247 84 V C 2.058 178.124 176.094 -0.045 0.000 1.051 84 V CA 4.618 66.906 62.300 -0.020 0.000 1.036 84 V CB -0.922 30.929 31.823 0.047 0.000 0.654 84 V HN 0.527 8.802 8.190 0.141 0.000 0.451 85 E N -1.022 119.183 120.200 0.008 0.000 2.072 85 E HA -0.336 nan 4.350 nan 0.000 0.190 85 E C 1.620 178.215 176.600 -0.009 0.000 0.982 85 E CA 2.865 59.275 56.400 0.017 0.000 0.803 85 E CB -0.306 29.424 29.700 0.050 0.000 0.755 85 E HN -0.514 7.875 8.360 0.047 0.000 0.453 86 D N -1.929 118.450 120.400 -0.035 0.000 2.144 86 D HA -0.198 nan 4.640 nan 0.000 0.200 86 D C 2.026 178.260 176.300 -0.109 0.000 0.978 86 D CA 3.302 57.276 54.000 -0.045 0.000 0.833 86 D CB 0.297 41.083 40.800 -0.023 0.000 0.961 86 D HN 0.009 8.367 8.370 -0.019 0.000 0.470 87 T N -1.392 113.016 114.554 -0.244 0.000 2.951 87 T HA -0.202 nan 4.350 nan 0.000 0.268 87 T C 1.794 176.422 174.700 -0.121 0.000 1.073 87 T CA 3.482 65.433 62.100 -0.247 0.000 1.134 87 T CB -0.409 68.202 68.868 -0.429 0.000 0.884 87 T HN -0.256 7.790 8.240 -0.324 0.000 0.479 88 K N 2.486 122.850 120.400 -0.060 0.000 2.026 88 K HA -0.290 nan 4.320 nan 0.000 0.208 88 K C 1.834 178.509 176.600 0.125 0.000 1.048 88 K CA 3.376 59.688 56.287 0.041 0.000 0.929 88 K CB -0.185 32.372 32.500 0.095 0.000 0.713 88 K HN -0.450 7.677 8.250 -0.077 0.076 0.439 89 I N -0.284 120.346 120.570 0.100 0.000 2.226 89 I HA -0.582 nan 4.170 nan 0.000 0.245 89 I C 1.988 178.170 176.117 0.107 0.000 1.100 89 I CA 4.185 65.560 61.300 0.126 0.000 1.374 89 I CB -0.181 37.861 38.000 0.071 0.000 1.057 89 I HN 0.269 8.511 8.210 0.053 0.000 0.413 90 D N 0.265 120.689 120.400 0.041 0.000 2.144 90 D HA -0.216 nan 4.640 nan 0.000 0.200 90 D C 2.718 179.040 176.300 0.037 0.000 0.978 90 D CA 3.628 57.649 54.000 0.035 0.000 0.833 90 D CB -0.421 40.376 40.800 -0.006 0.000 0.961 90 D HN -0.314 8.060 8.370 0.006 0.000 0.470 91 L N -0.074 121.129 121.223 -0.034 0.000 2.027 91 L HA -0.380 nan 4.340 nan 0.000 0.206 91 L C 1.996 178.785 176.870 -0.136 0.000 1.074 91 L CA 3.326 58.091 54.840 -0.126 0.000 0.745 91 L CB -0.218 41.692 42.059 -0.248 0.000 0.898 91 L HN -0.395 7.808 8.230 -0.045 0.000 0.433 92 W N -1.697 119.624 121.300 0.036 0.000 2.402 92 W HA -0.420 nan 4.660 nan 0.000 0.286 92 W C 2.154 178.696 176.519 0.037 0.000 1.221 92 W CA 3.824 61.188 57.345 0.032 0.000 1.257 92 W CB -0.119 29.345 29.460 0.007 0.000 1.120 92 W HN 0.258 8.489 8.180 0.086 0.000 0.551 93 S N -0.050 115.797 115.700 0.245 0.000 2.383 93 S HA -0.362 nan 4.470 nan 0.000 0.227 93 S C 1.522 176.196 174.600 0.123 0.000 1.026 93 S CA 4.146 62.442 58.200 0.159 0.000 0.981 93 S CB -0.457 62.813 63.200 0.117 0.000 0.818 93 S HN 0.091 8.443 8.310 0.217 0.088 0.472 94 Y N 3.114 123.423 120.300 0.014 0.000 2.145 94 Y HA -0.494 nan 4.550 nan 0.000 0.286 94 Y C 0.976 176.871 175.900 -0.008 0.000 1.145 94 Y CA 3.785 61.877 58.100 -0.013 0.000 1.148 94 Y CB 0.075 38.505 38.460 -0.051 0.000 0.981 94 Y HN 0.162 8.572 8.280 0.217 0.000 0.507 95 N N -0.752 117.978 118.700 0.050 0.000 2.069 95 N HA -0.489 nan 4.740 nan 0.000 0.191 95 N C 2.341 177.849 175.510 -0.003 0.000 1.031 95 N CA 3.100 56.144 53.050 -0.011 0.000 0.852 95 N CB -0.826 37.673 38.487 0.020 0.000 1.018 95 N HN -0.062 8.406 8.380 0.147 0.000 0.423 96 A N -0.480 122.386 122.820 0.077 0.000 1.898 96 A HA -0.214 nan 4.320 nan 0.000 0.216 96 A C 2.083 179.651 177.584 -0.027 0.000 1.181 96 A CA 3.132 55.203 52.037 0.055 0.000 0.620 96 A CB -0.693 18.357 19.000 0.084 0.000 0.819 96 A HN -0.028 8.207 8.150 0.141 0.000 0.442 97 E N -0.792 119.361 120.200 -0.079 0.000 2.072 97 E HA -0.234 nan 4.350 nan 0.000 0.191 97 E C 2.152 178.650 176.600 -0.171 0.000 0.985 97 E CA 2.357 58.689 56.400 -0.112 0.000 0.801 97 E CB -0.044 29.586 29.700 -0.117 0.000 0.750 97 E HN -0.531 7.787 8.360 -0.071 0.000 0.452 98 L N -0.211 120.829 121.223 -0.306 0.000 2.109 98 L HA -0.173 nan 4.340 nan 0.000 0.207 98 L C 1.489 178.277 176.870 -0.136 0.000 1.086 98 L CA 2.879 57.550 54.840 -0.281 0.000 0.760 98 L CB -0.194 41.601 42.059 -0.440 0.000 0.910 98 L HN -0.064 7.912 8.230 -0.423 0.000 0.437 99 L N -0.478 120.688 121.223 -0.095 0.000 1.994 99 L HA -0.327 nan 4.340 nan 0.000 0.208 99 L C 1.525 178.383 176.870 -0.019 0.000 1.071 99 L CA 3.679 58.499 54.840 -0.032 0.000 0.745 99 L CB -0.416 41.647 42.059 0.006 0.000 0.892 99 L HN -0.181 7.981 8.230 -0.112 0.000 0.431 100 V N -5.134 114.768 119.914 -0.021 0.000 2.667 100 V HA -0.308 nan 4.120 nan 0.000 0.252 100 V C 1.513 177.601 176.094 -0.009 0.000 1.065 100 V CA 2.877 65.173 62.300 -0.007 0.000 1.083 100 V CB -1.714 30.105 31.823 -0.006 0.000 0.692 100 V HN -0.197 7.975 8.190 -0.031 0.000 0.468 101 A N 1.243 124.045 122.820 -0.029 0.000 1.858 101 A HA -0.348 nan 4.320 nan 0.000 0.216 101 A C 1.712 179.294 177.584 -0.002 0.000 1.190 101 A CA 3.280 55.303 52.037 -0.022 0.000 0.617 101 A CB -0.729 18.245 19.000 -0.043 0.000 0.827 101 A HN -0.487 7.633 8.150 -0.050 0.000 0.443 102 L N -2.144 119.075 121.223 -0.007 0.000 1.989 102 L HA -0.527 nan 4.340 nan 0.000 0.211 102 L C 2.538 179.438 176.870 0.050 0.000 1.071 102 L CA 3.248 58.094 54.840 0.011 0.000 0.749 102 L CB -0.627 41.426 42.059 -0.010 0.000 0.890 102 L HN -0.030 8.184 8.230 -0.027 0.000 0.431 103 E N -1.383 118.846 120.200 0.048 0.000 2.070 103 E HA -0.441 nan 4.350 nan 0.000 0.197 103 E C 2.861 179.523 176.600 0.104 0.000 1.004 103 E CA 3.178 59.632 56.400 0.089 0.000 0.805 103 E CB -0.630 29.106 29.700 0.060 0.000 0.744 103 E HN -0.085 8.289 8.360 0.023 0.000 0.451 104 N N -0.664 118.070 118.700 0.058 0.000 2.188 104 N HA -0.253 nan 4.740 nan 0.000 0.184 104 N C 2.427 177.964 175.510 0.046 0.000 1.018 104 N CA 2.701 55.775 53.050 0.039 0.000 0.858 104 N CB -0.383 38.113 38.487 0.015 0.000 0.989 104 N HN 0.024 8.427 8.380 0.039 0.000 0.426 105 Q N 0.550 120.385 119.800 0.058 0.000 2.084 105 Q HA -0.316 nan 4.340 nan 0.000 0.202 105 Q C 2.011 178.075 176.000 0.107 0.000 0.978 105 Q CA 3.158 58.998 55.803 0.062 0.000 0.844 105 Q CB -0.141 28.630 28.738 0.055 0.000 0.898 105 Q HN -0.084 8.218 8.270 0.052 0.000 0.426 106 H N -0.767 118.322 119.070 0.032 0.000 2.357 106 H HA -0.253 nan 4.556 nan 0.000 0.301 106 H C 2.034 177.396 175.328 0.058 0.000 1.082 106 H CA 3.895 59.972 56.048 0.049 0.000 1.342 106 H CB 0.664 30.451 29.762 0.042 0.000 1.389 106 H HN 0.074 8.476 8.280 0.208 0.003 0.511 107 T N 2.385 116.909 114.554 -0.049 0.000 2.759 107 T HA -0.309 nan 4.350 nan 0.000 0.269 107 T C 2.236 176.899 174.700 -0.061 0.000 1.042 107 T CA 5.487 67.531 62.100 -0.094 0.000 1.140 107 T CB -0.607 68.260 68.868 -0.002 0.000 0.864 107 T HN 0.097 8.303 8.240 0.070 0.076 0.455 108 I N 1.287 121.843 120.570 -0.023 0.000 2.252 108 I HA -0.571 nan 4.170 nan 0.000 0.245 108 I C 1.124 177.251 176.117 0.016 0.000 1.102 108 I CA 4.550 65.843 61.300 -0.011 0.000 1.385 108 I CB -0.277 37.720 38.000 -0.006 0.000 1.064 108 I HN -0.150 8.059 8.210 -0.003 0.000 0.414 109 D N 0.157 120.582 120.400 0.042 0.000 2.183 109 D HA -0.202 nan 4.640 nan 0.000 0.203 109 D C 2.567 178.929 176.300 0.104 0.000 0.969 109 D CA 3.397 57.484 54.000 0.145 0.000 0.842 109 D CB -0.229 40.697 40.800 0.210 0.000 0.957 109 D HN -0.503 7.890 8.370 0.038 0.000 0.484 110 L N -0.653 120.526 121.223 -0.074 0.000 1.994 110 L HA -0.346 nan 4.340 nan 0.000 0.208 110 L C 1.466 178.300 176.870 -0.061 0.000 1.071 110 L CA 3.591 58.346 54.840 -0.142 0.000 0.745 110 L CB 0.044 41.906 42.059 -0.327 0.000 0.892 110 L HN 0.393 8.529 8.230 -0.158 0.000 0.431 111 T N -3.194 111.370 114.554 0.017 0.000 2.867 111 T HA -0.356 nan 4.350 nan 0.000 0.268 111 T C 1.949 176.713 174.700 0.107 0.000 1.057 111 T CA 4.021 66.207 62.100 0.143 0.000 1.136 111 T CB -1.026 67.929 68.868 0.145 0.000 0.874 111 T HN -0.092 8.142 8.240 -0.009 0.000 0.466 112 D N 2.156 122.581 120.400 0.043 0.000 2.097 112 D HA -0.266 nan 4.640 nan 0.000 0.195 112 D C 1.615 177.864 176.300 -0.086 0.000 0.989 112 D CA 3.010 57.032 54.000 0.037 0.000 0.827 112 D CB -0.192 40.694 40.800 0.144 0.000 0.966 112 D HN -0.209 8.188 8.370 0.044 0.000 0.456 113 S N -0.296 115.231 115.700 -0.290 0.000 2.359 113 S HA -0.379 nan 4.470 nan 0.000 0.223 113 S C 2.289 176.639 174.600 -0.417 0.000 1.039 113 S CA 3.736 61.486 58.200 -0.749 0.000 1.042 113 S CB -0.070 62.666 63.200 -0.773 0.000 0.915 113 S HN 0.064 8.174 8.310 -0.149 0.110 0.439 114 E N 0.419 120.441 120.200 -0.297 0.000 2.118 114 E HA -0.365 nan 4.350 nan 0.000 0.195 114 E C 2.296 178.594 176.600 -0.503 0.000 0.992 114 E CA 2.518 58.689 56.400 -0.381 0.000 0.804 114 E CB -0.520 28.933 29.700 -0.412 0.000 0.741 114 E HN -0.341 7.889 8.360 -0.217 0.000 0.458 115 M N 0.137 119.513 119.600 -0.373 0.000 2.067 115 M HA -0.372 nan 4.480 nan 0.000 0.260 115 M C 1.788 178.028 176.300 -0.099 0.000 1.069 115 M CA 2.891 58.053 55.300 -0.230 0.000 1.117 115 M CB -0.153 32.419 32.600 -0.046 0.000 1.334 115 M HN -0.268 7.900 8.290 -0.203 0.000 0.407 116 N N -1.319 117.343 118.700 -0.064 0.000 2.223 116 N HA -0.355 nan 4.740 nan 0.000 0.185 116 N C 1.949 177.523 175.510 0.106 0.000 1.016 116 N CA 3.558 56.670 53.050 0.104 0.000 0.863 116 N CB 0.057 38.602 38.487 0.098 0.000 0.983 116 N HN -0.087 8.220 8.380 -0.121 0.000 0.429 117 K N 0.084 120.450 120.400 -0.058 0.000 2.057 117 K HA -0.343 nan 4.320 nan 0.000 0.206 117 K C 2.360 178.959 176.600 -0.002 0.000 1.050 117 K CA 3.350 59.612 56.287 -0.043 0.000 0.935 117 K CB -0.143 32.283 32.500 -0.123 0.000 0.715 117 K HN -0.005 8.029 8.250 -0.162 0.119 0.439 118 L N -0.006 121.186 121.223 -0.051 0.000 2.083 118 L HA -0.327 nan 4.340 nan 0.000 0.209 118 L C 1.294 178.219 176.870 0.091 0.000 1.083 118 L CA 2.948 57.774 54.840 -0.023 0.000 0.752 118 L CB -0.513 41.470 42.059 -0.127 0.000 0.899 118 L HN -0.164 7.980 8.230 -0.143 0.000 0.433 119 F N 0.299 120.286 119.950 0.061 0.000 2.075 119 F HA -0.495 nan 4.527 nan 0.000 0.297 119 F C 1.358 177.292 175.800 0.223 0.000 1.113 119 F CA 4.230 62.348 58.000 0.197 0.000 1.218 119 F CB 0.095 39.246 39.000 0.252 0.000 0.984 119 F HN -0.194 8.199 8.300 0.273 0.071 0.472 120 E N -1.530 118.826 120.200 0.260 0.000 2.118 120 E HA -0.458 nan 4.350 nan 0.000 0.195 120 E C 2.521 179.129 176.600 0.013 0.000 0.992 120 E CA 3.371 59.855 56.400 0.141 0.000 0.804 120 E CB -0.730 29.064 29.700 0.156 0.000 0.741 120 E HN 0.111 8.699 8.360 0.380 0.000 0.458 121 K N -0.151 120.254 120.400 0.009 0.000 2.025 121 K HA -0.261 nan 4.320 nan 0.000 0.207 121 K C 2.448 179.007 176.600 -0.068 0.000 1.049 121 K CA 3.383 59.660 56.287 -0.016 0.000 0.933 121 K CB -0.039 32.464 32.500 0.005 0.000 0.714 121 K HN 0.113 8.371 8.250 0.041 0.017 0.438 122 T N 2.251 116.752 114.554 -0.089 0.000 2.788 122 T HA -0.249 nan 4.350 nan 0.000 0.268 122 T C 1.898 176.311 174.700 -0.479 0.000 1.044 122 T CA 4.453 66.431 62.100 -0.204 0.000 1.139 122 T CB -0.738 68.095 68.868 -0.059 0.000 0.867 122 T HN -0.140 8.077 8.240 -0.038 0.000 0.454 123 R N 1.528 121.755 120.500 -0.456 0.000 2.097 123 R HA -0.463 nan 4.340 nan 0.000 0.236 123 R C 1.996 178.139 176.300 -0.260 0.000 1.135 123 R CA 3.654 59.501 56.100 -0.420 0.000 0.934 123 R CB -0.056 30.195 30.300 -0.082 0.000 0.846 123 R HN 0.080 8.155 8.270 -0.324 0.000 0.431 124 R N -2.920 117.494 120.500 -0.143 0.000 2.105 124 R HA -0.352 nan 4.340 nan 0.000 0.239 124 R C 3.056 179.291 176.300 -0.108 0.000 1.135 124 R CA 3.016 59.060 56.100 -0.093 0.000 0.967 124 R CB -0.340 29.930 30.300 -0.051 0.000 0.861 124 R HN -0.140 8.059 8.270 -0.118 0.000 0.442 125 Q N 0.416 120.141 119.800 -0.126 0.000 2.083 125 Q HA -0.244 nan 4.340 nan 0.000 0.198 125 Q C 1.194 177.174 176.000 -0.034 0.000 0.969 125 Q CA 2.685 58.450 55.803 -0.062 0.000 0.838 125 Q CB -0.142 28.550 28.738 -0.078 0.000 0.900 125 Q HN -0.661 7.401 8.270 -0.161 0.111 0.436 126 L N -4.326 116.764 121.223 -0.222 0.000 2.465 126 L HA -0.163 nan 4.340 nan 0.000 0.224 126 L C 0.451 177.328 176.870 0.012 0.000 1.145 126 L CA 0.537 55.265 54.840 -0.188 0.000 0.834 126 L CB -0.166 41.613 42.059 -0.467 0.000 0.944 126 L HN -0.417 7.604 8.230 -0.349 0.000 0.451 127 R N -2.757 117.712 120.500 -0.053 0.000 3.682 127 R HA -0.542 nan 4.340 nan 0.000 0.519 127 R C 1.431 177.754 176.300 0.039 0.000 0.241 127 R CA 2.393 58.462 56.100 -0.052 0.000 1.619 127 R CB -1.419 28.753 30.300 -0.213 0.000 0.923 127 R HN -0.724 7.320 8.270 -0.105 0.162 0.598 128 E N 0.295 120.559 120.200 0.106 0.000 2.463 128 E HA 0.028 nan 4.350 nan 0.000 0.191 128 E C 1.020 177.690 176.600 0.115 0.000 1.083 128 E CA 0.604 57.074 56.400 0.116 0.000 0.872 128 E CB -0.605 29.184 29.700 0.148 0.000 0.966 128 E HN 0.434 8.879 8.360 0.142 0.000 0.491 129 N N -1.220 117.584 118.700 0.173 0.000 2.280 129 N HA 0.076 nan 4.740 nan 0.000 0.192 129 N C -1.685 173.963 175.510 0.230 0.000 1.109 129 N CA 0.084 53.279 53.050 0.242 0.000 0.855 129 N CB 0.953 39.682 38.487 0.404 0.000 0.974 129 N HN -0.010 8.379 8.380 0.168 0.091 0.482 130 A N -2.615 120.305 122.820 0.167 0.000 2.556 130 A HA 0.529 nan 4.320 nan 0.000 0.294 130 A C -2.005 175.741 177.584 0.270 0.000 1.091 130 A CA -0.677 51.478 52.037 0.196 0.000 0.704 130 A CB 2.891 21.890 19.000 -0.002 0.000 1.300 130 A HN -0.871 7.298 8.150 0.119 0.052 0.406 131 E N -0.833 119.586 120.200 0.365 0.000 2.256 131 E HA 0.192 nan 4.350 nan 0.000 0.267 131 E C -1.840 174.948 176.600 0.314 0.000 0.892 131 E CA -1.914 54.682 56.400 0.328 0.000 0.775 131 E CB 3.840 33.748 29.700 0.347 0.000 1.207 131 E HN 0.325 8.877 8.360 0.321 0.000 0.420 132 E N 4.940 125.290 120.200 0.249 0.000 2.180 132 E HA 0.010 nan 4.350 nan 0.000 0.283 132 E C -0.237 176.380 176.600 0.029 0.000 1.061 132 E CA 0.296 56.751 56.400 0.091 0.000 0.861 132 E CB 0.366 30.122 29.700 0.094 0.000 1.056 132 E HN 0.310 8.806 8.360 0.227 0.000 0.407 133 M N 6.425 126.015 119.600 -0.018 0.000 2.659 133 M HA -0.121 nan 4.480 nan 0.000 0.243 133 M C 0.640 176.922 176.300 -0.029 0.000 1.111 133 M CA 1.115 56.413 55.300 -0.004 0.000 1.070 133 M CB 0.286 32.886 32.600 -0.000 0.000 1.525 133 M HN 0.763 9.014 8.290 -0.065 0.000 0.517 134 G N -2.053 106.699 108.800 -0.080 0.000 2.179 134 G HA2 -0.419 nan 3.960 nan 0.000 0.260 134 G HA3 -0.419 nan 3.960 nan 0.000 0.260 134 G C -0.447 174.403 174.900 -0.084 0.000 0.977 134 G CA 0.454 45.481 45.100 -0.121 0.000 0.641 134 G HN 0.395 8.641 8.290 -0.103 -0.018 0.533 135 N N -0.079 118.606 118.700 -0.024 0.000 2.416 135 N HA 0.077 nan 4.740 nan 0.000 0.267 135 N C 0.754 176.325 175.510 0.100 0.000 1.294 135 N CA -2.235 50.849 53.050 0.057 0.000 0.891 135 N CB -0.385 38.126 38.487 0.041 0.000 1.238 135 N HN -0.406 7.882 8.380 -0.033 0.072 0.508 136 G N -1.034 107.815 108.800 0.082 0.000 2.162 136 G HA2 -0.403 nan 3.960 nan 0.000 0.260 136 G HA3 -0.403 nan 3.960 nan 0.000 0.260 136 G C -0.430 174.570 174.900 0.167 0.000 0.976 136 G CA 0.951 46.146 45.100 0.159 0.000 0.655 136 G HN -0.324 7.854 8.290 -0.079 0.065 0.533 137 C N 0.703 120.021 119.300 0.030 0.000 2.411 137 C HA 0.339 nan 4.460 nan 0.000 0.330 137 C C -1.129 173.772 174.990 -0.149 0.000 1.224 137 C CA -0.732 58.299 59.018 0.022 0.000 1.770 137 C CB 0.926 28.710 27.740 0.072 0.000 2.297 137 C HN -0.486 7.899 8.230 0.011 -0.148 0.507 138 F N 1.072 121.093 119.950 0.119 0.000 2.425 138 F HA 0.393 nan 4.527 nan 0.000 0.331 138 F C -1.028 174.749 175.800 -0.038 0.000 1.085 138 F CA -0.917 57.105 58.000 0.037 0.000 1.028 138 F CB 2.068 41.051 39.000 -0.028 0.000 1.177 138 F HN 0.240 8.699 8.300 0.265 0.000 0.487 139 K N 3.422 123.875 120.400 0.089 0.000 2.264 139 K HA 0.281 nan 4.320 nan 0.000 0.277 139 K C -1.321 175.119 176.600 -0.267 0.000 1.067 139 K CA -1.341 54.852 56.287 -0.158 0.000 0.900 139 K CB 0.475 32.807 32.500 -0.279 0.000 1.124 139 K HN 0.816 9.158 8.250 0.153 0.000 0.469 140 I N 7.610 128.016 120.570 -0.273 0.000 2.322 140 I HA 0.009 nan 4.170 nan 0.000 0.292 140 I C 0.448 176.346 176.117 -0.366 0.000 1.060 140 I CA -0.154 60.966 61.300 -0.300 0.000 1.309 140 I CB 0.156 37.917 38.000 -0.398 0.000 1.415 140 I HN 0.532 8.604 8.210 -0.229 0.000 0.492 141 Y N 9.819 130.051 120.300 -0.114 0.000 2.871 141 Y HA -0.189 nan 4.550 nan 0.000 0.378 141 Y C -1.866 174.055 175.900 0.034 0.000 1.069 141 Y CA 0.007 58.079 58.100 -0.047 0.000 1.662 141 Y CB -2.063 36.377 38.460 -0.033 0.000 1.561 141 Y HN 0.367 8.763 8.280 0.192 0.000 0.483 142 H N -7.058 112.053 119.070 0.068 0.000 3.014 142 H HA 0.220 nan 4.556 nan 0.000 0.337 142 H C -1.962 173.377 175.328 0.019 0.000 1.320 142 H CA -2.153 53.936 56.048 0.070 0.000 1.128 142 H CB 2.113 31.936 29.762 0.102 0.000 1.862 142 H HN -0.629 7.405 8.280 -0.283 0.076 0.536 143 K N 0.819 121.365 120.400 0.243 0.000 2.402 143 K HA -0.106 nan 4.320 nan 0.000 0.285 143 K C -0.948 175.756 176.600 0.173 0.000 1.054 143 K CA 0.268 56.643 56.287 0.147 0.000 1.001 143 K CB -0.096 32.492 32.500 0.147 0.000 0.946 143 K HN 0.014 8.895 8.250 0.299 -0.452 0.473 144 c N 7.033 125.637 118.600 0.007 0.000 2.386 144 c HA 0.259 nan 4.570 nan 0.000 0.318 144 c C -1.197 172.894 174.090 0.002 0.000 1.128 144 c CA -2.041 54.280 56.329 -0.015 0.000 1.438 144 c CB 0.459 42.841 42.510 -0.214 0.000 1.987 144 c HN 0.365 8.569 8.230 -0.042 0.000 0.426 145 D N 6.310 126.737 120.400 0.045 0.000 2.414 145 D HA -0.053 nan 4.640 nan 0.000 0.259 145 D C 0.787 177.082 176.300 -0.010 0.000 1.269 145 D CA -0.877 53.142 54.000 0.032 0.000 1.028 145 D CB 0.897 41.727 40.800 0.049 0.000 1.093 145 D HN -0.077 8.346 8.370 0.088 0.000 0.545 146 N N -0.777 117.917 118.700 -0.010 0.000 2.289 146 N HA -0.330 nan 4.740 nan 0.000 0.184 146 N C 2.026 177.495 175.510 -0.067 0.000 1.016 146 N CA 2.980 55.993 53.050 -0.062 0.000 0.872 146 N CB -0.276 38.205 38.487 -0.010 0.000 0.973 146 N HN 0.049 8.759 8.380 0.016 -0.320 0.433 147 A N 0.070 122.880 122.820 -0.016 0.000 1.970 147 A HA -0.070 nan 4.320 nan 0.000 0.216 147 A C 1.901 179.493 177.584 0.013 0.000 1.170 147 A CA 2.738 54.774 52.037 -0.002 0.000 0.645 147 A CB -0.778 18.236 19.000 0.023 0.000 0.816 147 A HN -0.307 8.008 8.150 0.005 -0.161 0.447 148 c N -0.365 118.258 118.600 0.039 0.000 2.436 148 c HA -0.287 nan 4.570 nan 0.000 0.277 148 c C 2.274 176.351 174.090 -0.021 0.000 1.241 148 c CA 3.569 59.947 56.329 0.082 0.000 1.721 148 c CB -1.302 41.263 42.510 0.091 0.000 2.043 148 c HN -0.409 8.043 8.230 0.041 -0.197 0.472 149 I N 0.542 121.026 120.570 -0.143 0.000 2.264 149 I HA -0.478 nan 4.170 nan 0.000 0.248 149 I C 2.183 178.143 176.117 -0.262 0.000 1.111 149 I CA 2.628 63.760 61.300 -0.280 0.000 1.382 149 I CB -1.729 35.965 38.000 -0.509 0.000 1.060 149 I HN 0.349 8.478 8.210 -0.135 0.000 0.418 150 E N -0.332 119.760 120.200 -0.178 0.000 2.110 150 E HA -0.311 nan 4.350 nan 0.000 0.193 150 E C 2.606 179.148 176.600 -0.097 0.000 0.988 150 E CA 2.953 59.271 56.400 -0.137 0.000 0.804 150 E CB -0.549 29.105 29.700 -0.076 0.000 0.745 150 E HN -0.008 8.193 8.360 -0.151 0.068 0.458 151 S N -0.185 115.497 115.700 -0.031 0.000 2.406 151 S HA -0.204 nan 4.470 nan 0.000 0.228 151 S C 2.330 176.941 174.600 0.018 0.000 1.020 151 S CA 3.738 61.958 58.200 0.033 0.000 0.965 151 S CB -0.504 62.773 63.200 0.128 0.000 0.798 151 S HN -0.171 8.041 8.310 -0.011 0.091 0.488 152 I N 2.913 123.435 120.570 -0.079 0.000 2.202 152 I HA -0.446 nan 4.170 nan 0.000 0.242 152 I C 2.632 178.590 176.117 -0.264 0.000 1.091 152 I CA 3.595 64.764 61.300 -0.218 0.000 1.368 152 I CB -0.368 37.379 38.000 -0.421 0.000 1.058 152 I HN -0.399 7.753 8.210 -0.096 0.000 0.410 153 R N -0.361 119.902 120.500 -0.395 0.000 2.070 153 R HA -0.363 nan 4.340 nan 0.000 0.233 153 R C 1.441 177.652 176.300 -0.148 0.000 1.137 153 R CA 3.394 59.213 56.100 -0.469 0.000 0.945 153 R CB -0.066 29.932 30.300 -0.502 0.000 0.845 153 R HN -0.100 7.946 8.270 -0.374 0.000 0.430 154 N N -4.365 114.282 118.700 -0.088 0.000 2.434 154 N HA -0.063 nan 4.740 nan 0.000 0.196 154 N C 0.268 175.779 175.510 0.001 0.000 1.183 154 N CA -0.593 52.444 53.050 -0.020 0.000 0.849 154 N CB -0.289 38.190 38.487 -0.012 0.000 0.992 154 N HN -0.197 8.118 8.380 -0.108 0.000 0.460 155 G N -2.417 106.382 108.800 -0.002 0.000 2.143 155 G HA2 -0.353 nan 3.960 nan 0.000 0.248 155 G HA3 -0.353 nan 3.960 nan 0.000 0.248 155 G C 0.185 175.114 174.900 0.049 0.000 0.991 155 G CA 0.568 45.683 45.100 0.025 0.000 0.689 155 G HN -0.298 7.784 8.290 -0.034 0.188 0.522 156 T N -5.241 109.350 114.554 0.061 0.000 3.134 156 T HA 0.078 nan 4.350 nan 0.000 0.260 156 T C -0.035 174.733 174.700 0.113 0.000 1.027 156 T CA -1.681 60.459 62.100 0.066 0.000 0.913 156 T CB 0.517 69.408 68.868 0.038 0.000 1.046 156 T HN -0.237 8.185 8.240 0.049 -0.153 0.553 157 Y N 3.904 124.212 120.300 0.013 0.000 2.620 157 Y HA -0.224 nan 4.550 nan 0.000 0.330 157 Y C -1.343 174.613 175.900 0.094 0.000 1.186 157 Y CA 0.636 58.769 58.100 0.054 0.000 1.467 157 Y CB 0.641 39.111 38.460 0.017 0.000 1.262 157 Y HN -0.734 7.621 8.280 0.227 0.062 0.550 158 D N 7.462 127.668 120.400 -0.323 0.000 2.373 158 D HA 0.097 nan 4.640 nan 0.000 0.227 158 D C -0.050 175.963 176.300 -0.478 0.000 1.091 158 D CA -1.836 52.004 54.000 -0.266 0.000 0.840 158 D CB 1.126 41.788 40.800 -0.230 0.000 1.060 158 D HN 0.147 8.310 8.370 -0.346 0.000 0.502 159 H N 3.113 122.023 119.070 -0.267 0.000 2.423 159 H HA -0.165 nan 4.556 nan 0.000 0.297 159 H C 1.756 177.045 175.328 -0.065 0.000 1.075 159 H CA 2.273 58.266 56.048 -0.092 0.000 1.342 159 H CB 0.157 30.005 29.762 0.143 0.000 1.395 159 H HN 0.435 8.846 8.280 0.219 0.000 0.530 160 D N 0.112 119.936 120.400 -0.959 0.000 2.144 160 D HA -0.239 nan 4.640 nan 0.000 0.199 160 D C 2.731 178.774 176.300 -0.427 0.000 0.984 160 D CA 3.521 57.100 54.000 -0.701 0.000 0.834 160 D CB -0.127 40.373 40.800 -0.501 0.000 0.955 160 D HN -0.111 8.020 8.370 -0.803 -0.243 0.465 161 V N -1.211 118.411 119.914 -0.487 0.000 2.380 161 V HA -0.261 nan 4.120 nan 0.000 0.251 161 V C 1.152 176.818 176.094 -0.714 0.000 1.063 161 V CA 2.837 64.743 62.300 -0.656 0.000 1.055 161 V CB -0.250 30.988 31.823 -0.974 0.000 0.657 161 V HN -0.460 7.439 8.190 -0.476 0.006 0.455 162 Y N -7.597 112.483 120.300 -0.367 0.000 2.557 162 Y HA 0.298 nan 4.550 nan 0.000 0.247 162 Y C 0.329 176.109 175.900 -0.199 0.000 1.164 162 Y CA -1.715 56.155 58.100 -0.383 0.000 1.218 162 Y CB -0.156 37.767 38.460 -0.894 0.000 1.210 162 Y HN -0.564 7.436 8.280 -0.245 0.133 0.529 163 R N 2.099 122.585 120.500 -0.023 0.000 2.083 163 R HA -0.445 nan 4.340 nan 0.000 0.237 163 R C 1.255 177.583 176.300 0.048 0.000 1.137 163 R CA 4.540 60.665 56.100 0.041 0.000 0.951 163 R CB -0.367 29.927 30.300 -0.011 0.000 0.851 163 R HN -0.511 7.557 8.270 -0.134 0.122 0.434 164 D N -2.504 117.902 120.400 0.010 0.000 2.144 164 D HA -0.239 nan 4.640 nan 0.000 0.200 164 D C 1.921 178.251 176.300 0.049 0.000 0.978 164 D CA 3.918 57.935 54.000 0.027 0.000 0.833 164 D CB -0.626 40.176 40.800 0.003 0.000 0.961 164 D HN 0.184 8.535 8.370 -0.032 0.000 0.470 165 E N 1.067 121.300 120.200 0.055 0.000 2.038 165 E HA -0.327 nan 4.350 nan 0.000 0.195 165 E C 1.660 178.339 176.600 0.131 0.000 1.000 165 E CA 2.846 59.302 56.400 0.094 0.000 0.803 165 E CB -0.020 29.753 29.700 0.122 0.000 0.750 165 E HN -0.217 8.160 8.360 0.028 0.000 0.448 166 A N -0.360 122.560 122.820 0.167 0.000 1.858 166 A HA -0.242 nan 4.320 nan 0.000 0.216 166 A C 2.262 179.871 177.584 0.040 0.000 1.190 166 A CA 3.211 55.358 52.037 0.185 0.000 0.617 166 A CB -0.649 18.505 19.000 0.256 0.000 0.827 166 A HN 0.018 8.263 8.150 0.159 0.000 0.443 167 L N -2.557 118.688 121.223 0.037 0.000 2.131 167 L HA -0.517 nan 4.340 nan 0.000 0.210 167 L C 2.286 179.173 176.870 0.028 0.000 1.092 167 L CA 2.954 57.801 54.840 0.012 0.000 0.759 167 L CB -0.753 41.378 42.059 0.120 0.000 0.903 167 L HN 0.261 8.536 8.230 0.075 0.000 0.435 168 N N -0.592 118.138 118.700 0.050 0.000 2.039 168 N HA -0.358 nan 4.740 nan 0.000 0.193 168 N C 2.020 177.549 175.510 0.031 0.000 1.044 168 N CA 3.621 56.705 53.050 0.057 0.000 0.847 168 N CB -0.055 38.467 38.487 0.059 0.000 1.030 168 N HN -0.072 8.344 8.380 0.060 0.000 0.422 169 N N -1.046 117.674 118.700 0.033 0.000 2.149 169 N HA -0.363 nan 4.740 nan 0.000 0.188 169 N C 1.206 176.677 175.510 -0.065 0.000 1.019 169 N CA 3.056 56.139 53.050 0.054 0.000 0.857 169 N CB 0.157 38.739 38.487 0.158 0.000 0.997 169 N HN -0.365 8.049 8.380 0.056 0.000 0.426 170 R N -2.098 118.210 120.500 -0.321 0.000 2.080 170 R HA -0.119 nan 4.340 nan 0.000 0.222 170 R C 0.782 176.732 176.300 -0.583 0.000 1.107 170 R CA 2.482 58.075 56.100 -0.845 0.000 0.980 170 R CB 0.712 30.294 30.300 -1.198 0.000 0.879 170 R HN -0.218 7.881 8.270 -0.238 0.028 0.439 171 F N -4.173 115.692 119.950 -0.141 0.000 2.414 171 F HA 0.127 nan 4.527 nan 0.000 0.255 171 F C 1.313 177.088 175.800 -0.041 0.000 1.032 171 F CA 0.984 58.935 58.000 -0.083 0.000 1.049 171 F CB 0.519 39.485 39.000 -0.057 0.000 1.140 171 F HN -0.487 7.709 8.300 -0.174 0.000 0.643 172 Q N -1.897 118.020 119.800 0.196 0.000 2.062 172 Q HA -0.478 nan 4.340 nan 0.000 0.216 172 Q C 2.209 178.257 176.000 0.080 0.000 1.052 172 Q CA 2.760 58.629 55.803 0.110 0.000 0.910 172 Q CB 0.207 28.994 28.738 0.081 0.000 1.043 172 Q HN -0.342 8.059 8.270 0.219 0.000 0.425 173 I N -3.463 117.146 120.570 0.066 0.000 4.792 173 I HA -0.456 nan 4.170 nan 0.000 0.050 173 I C 0.660 176.806 176.117 0.048 0.000 0.633 173 I CA 2.629 63.962 61.300 0.055 0.000 0.487 173 I CB -0.807 37.227 38.000 0.058 0.000 0.488 173 I HN -0.195 8.053 8.210 0.063 0.000 0.159 174 K N -1.667 118.761 120.400 0.047 0.000 2.929 174 K HA 0.214 nan 4.320 nan 0.000 0.155 174 K C -0.348 176.272 176.600 0.034 0.000 1.096 174 K CA -0.115 56.194 56.287 0.037 0.000 1.123 174 K CB 1.052 33.572 32.500 0.033 0.000 0.757 174 K HN 0.213 8.496 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