REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hge_1_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 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 0.206 121.390 121.223 -0.064 0.000 2.201 2 L HA -0.172 nan 4.340 nan 0.000 0.212 2 L C 1.282 177.835 176.870 -0.528 0.000 1.105 2 L CA 2.458 57.100 54.840 -0.329 0.000 0.775 2 L CB 0.463 42.202 42.059 -0.534 0.000 0.913 2 L HN 0.112 8.685 8.230 0.026 -0.328 0.440 3 F N -4.464 115.482 119.950 -0.006 0.000 2.714 3 F HA 0.069 nan 4.527 nan 0.000 0.294 3 F C 0.964 176.769 175.800 0.009 0.000 1.120 3 F CA -0.351 57.655 58.000 0.011 0.000 1.398 3 F CB 0.674 39.680 39.000 0.010 0.000 1.120 3 F HN -0.392 8.284 8.300 0.241 -0.232 0.589 4 G N -1.477 107.364 108.800 0.067 0.000 2.198 4 G HA2 -0.432 nan 3.960 nan 0.000 0.260 4 G HA3 -0.432 nan 3.960 nan 0.000 0.260 4 G C -0.719 174.105 174.900 -0.126 0.000 1.025 4 G CA 0.393 45.495 45.100 0.003 0.000 0.769 4 G HN -0.079 8.535 8.290 0.067 -0.283 0.507 5 A N 0.971 123.616 122.820 -0.292 0.000 1.896 5 A HA 0.298 nan 4.320 nan 0.000 0.213 5 A C -0.250 176.944 177.584 -0.649 0.000 1.306 5 A CA 0.891 52.357 52.037 -0.951 0.000 0.626 5 A CB 1.061 19.660 19.000 -0.669 0.000 0.994 5 A HN 0.010 8.370 8.150 -0.100 -0.271 0.475 6 I N -0.738 119.627 120.570 -0.341 0.000 2.618 6 I HA -0.386 nan 4.170 nan 0.000 0.284 6 I C -0.136 175.863 176.117 -0.197 0.000 1.146 6 I CA 1.570 62.723 61.300 -0.246 0.000 1.425 6 I CB 0.002 37.915 38.000 -0.145 0.000 1.383 6 I HN -0.563 7.780 8.210 -0.234 -0.274 0.562 7 A N 4.285 126.993 122.820 -0.186 0.000 2.799 7 A HA -0.328 nan 4.320 nan 0.000 0.287 7 A C -1.146 176.363 177.584 -0.125 0.000 1.484 7 A CA 0.944 52.901 52.037 -0.135 0.000 0.813 7 A CB -1.306 17.632 19.000 -0.102 0.000 1.009 7 A HN 0.601 8.625 8.150 -0.209 0.000 0.545 8 G N -2.283 106.411 108.800 -0.177 0.000 3.420 8 G HA2 0.218 nan 3.960 nan 0.000 0.183 8 G HA3 0.218 nan 3.960 nan 0.000 0.183 8 G C -0.380 174.451 174.900 -0.115 0.000 1.315 8 G CA -0.249 44.769 45.100 -0.135 0.000 0.958 8 G HN -0.412 7.725 8.290 -0.242 0.009 0.745 9 F N -0.139 119.742 119.950 -0.115 0.000 2.451 9 F HA 0.021 nan 4.527 nan 0.000 0.299 9 F C 0.021 175.733 175.800 -0.147 0.000 1.101 9 F CA 0.781 58.697 58.000 -0.141 0.000 1.436 9 F CB 0.498 39.376 39.000 -0.203 0.000 1.074 9 F HN 0.007 8.095 8.300 -0.192 0.098 0.553 10 I N 1.106 121.456 120.570 -0.367 0.000 2.287 10 I HA -0.051 nan 4.170 nan 0.000 0.290 10 I C 0.139 176.148 176.117 -0.180 0.000 1.069 10 I CA -0.614 60.532 61.300 -0.256 0.000 1.237 10 I CB -0.372 37.363 38.000 -0.442 0.000 1.418 10 I HN -0.284 7.506 8.210 -0.621 0.047 0.481 11 E N 9.525 129.677 120.200 -0.080 0.000 2.114 11 E HA -0.369 nan 4.350 nan 0.000 0.199 11 E C -1.261 175.294 176.600 -0.074 0.000 1.008 11 E CA 2.571 58.938 56.400 -0.056 0.000 0.810 11 E CB 0.300 29.995 29.700 -0.009 0.000 0.739 11 E HN 0.697 9.037 8.360 -0.034 0.000 0.456 12 N N -4.767 113.879 118.700 -0.091 0.000 3.185 12 N HA -0.034 nan 4.740 nan 0.000 0.238 12 N C -1.031 174.378 175.510 -0.168 0.000 1.451 12 N CA -0.576 52.415 53.050 -0.099 0.000 0.888 12 N CB 1.216 39.683 38.487 -0.033 0.000 1.413 12 N HN -0.447 7.878 8.380 -0.092 0.000 0.511 13 G N -2.082 106.615 108.800 -0.172 0.000 2.588 13 G HA2 0.119 nan 3.960 nan 0.000 0.281 13 G HA3 0.119 nan 3.960 nan 0.000 0.281 13 G C -0.853 174.019 174.900 -0.047 0.000 1.236 13 G CA -0.876 44.072 45.100 -0.254 0.000 0.969 13 G HN -0.025 8.188 8.290 -0.130 0.000 0.504 14 W N -0.781 120.482 121.300 -0.062 0.000 2.296 14 W HA 0.253 nan 4.660 nan 0.000 0.316 14 W C 0.807 177.295 176.519 -0.051 0.000 1.022 14 W CA -2.936 54.383 57.345 -0.043 0.000 1.324 14 W CB -0.856 28.589 29.460 -0.024 0.000 1.227 14 W HN 0.086 8.178 8.180 -0.148 0.000 0.409 15 E N 5.009 125.300 120.200 0.151 0.000 2.338 15 E HA -0.232 nan 4.350 nan 0.000 0.197 15 E C 1.157 177.796 176.600 0.066 0.000 1.007 15 E CA 2.038 58.476 56.400 0.064 0.000 0.849 15 E CB -0.232 29.486 29.700 0.030 0.000 0.774 15 E HN 0.581 9.031 8.360 0.150 0.000 0.506 16 G N -1.603 107.249 108.800 0.088 0.000 2.650 16 G HA2 -0.093 nan 3.960 nan 0.000 0.214 16 G HA3 -0.093 nan 3.960 nan 0.000 0.214 16 G C -1.167 173.780 174.900 0.078 0.000 1.136 16 G CA -0.550 44.580 45.100 0.050 0.000 0.789 16 G HN -0.059 8.263 8.290 0.116 0.038 0.536 17 M N 1.819 121.510 119.600 0.152 0.000 2.135 17 M HA -0.014 nan 4.480 nan 0.000 0.345 17 M C -0.657 175.708 176.300 0.109 0.000 1.340 17 M CA 0.341 55.742 55.300 0.167 0.000 1.162 17 M CB 0.282 33.060 32.600 0.296 0.000 1.570 17 M HN -0.540 7.807 8.290 0.183 0.053 0.454 18 I N 1.856 122.478 120.570 0.088 0.000 4.082 18 I HA 0.175 nan 4.170 nan 0.000 0.337 18 I C 0.059 176.228 176.117 0.085 0.000 1.352 18 I CA 0.543 61.885 61.300 0.071 0.000 1.097 18 I CB 0.221 38.250 38.000 0.049 0.000 1.048 18 I HN 0.346 8.608 8.210 0.087 0.000 0.393 19 D N -0.815 119.646 120.400 0.101 0.000 2.369 19 D HA -0.028 nan 4.640 nan 0.000 0.211 19 D C -0.252 176.121 176.300 0.122 0.000 1.077 19 D CA 0.114 54.174 54.000 0.100 0.000 0.842 19 D CB 0.019 40.873 40.800 0.090 0.000 0.947 19 D HN -0.243 8.142 8.370 0.110 0.051 0.509 20 G N -2.604 106.291 108.800 0.159 0.000 2.356 20 G HA2 -0.086 nan 3.960 nan 0.000 0.294 20 G HA3 -0.086 nan 3.960 nan 0.000 0.294 20 G C -2.035 173.026 174.900 0.269 0.000 1.423 20 G CA 0.357 45.571 45.100 0.191 0.000 0.806 20 G HN -0.920 7.419 8.290 0.158 0.045 0.527 21 W N -0.359 120.871 121.300 -0.118 0.000 2.576 21 W HA 0.098 nan 4.660 nan 0.000 0.275 21 W C -0.210 175.987 176.519 -0.536 0.000 1.241 21 W CA -0.641 56.488 57.345 -0.360 0.000 1.328 21 W CB 1.184 30.323 29.460 -0.534 0.000 1.092 21 W HN -0.038 8.288 8.180 0.244 0.000 0.586 22 Y N -6.227 114.161 120.300 0.147 0.000 2.570 22 Y HA 0.258 nan 4.550 nan 0.000 0.345 22 Y C -1.288 174.592 175.900 -0.032 0.000 1.014 22 Y CA -1.048 57.043 58.100 -0.015 0.000 1.063 22 Y CB 3.049 41.481 38.460 -0.045 0.000 1.272 22 Y HN -0.778 7.625 8.280 0.206 0.000 0.477 23 G N -1.416 107.391 108.800 0.012 0.000 2.340 23 G HA2 0.387 nan 3.960 nan 0.000 0.299 23 G HA3 0.387 nan 3.960 nan 0.000 0.299 23 G C -2.250 172.618 174.900 -0.053 0.000 1.291 23 G CA 0.604 45.705 45.100 0.002 0.000 0.841 23 G HN -0.033 8.214 8.290 -0.072 0.000 0.500 24 F N -1.035 119.146 119.950 0.386 0.000 2.546 24 F HA 0.326 nan 4.527 nan 0.000 0.320 24 F C -1.179 174.793 175.800 0.286 0.000 1.076 24 F CA -1.314 56.902 58.000 0.361 0.000 0.928 24 F CB 3.836 42.964 39.000 0.213 0.000 1.189 24 F HN 0.570 9.174 8.300 0.506 0.000 0.465 25 R N 1.688 122.446 120.500 0.430 0.000 2.575 25 R HA 0.635 nan 4.340 nan 0.000 0.293 25 R C -1.628 174.797 176.300 0.207 0.000 0.983 25 R CA -1.080 55.092 56.100 0.120 0.000 0.887 25 R CB 3.065 33.229 30.300 -0.228 0.000 1.184 25 R HN 0.338 8.944 8.270 0.559 0.000 0.445 26 H N 2.891 121.981 119.070 0.032 0.000 2.865 26 H HA 0.425 nan 4.556 nan 0.000 0.372 26 H C -2.207 173.113 175.328 -0.013 0.000 1.173 26 H CA -1.758 54.305 56.048 0.024 0.000 1.147 26 H CB 3.409 33.177 29.762 0.010 0.000 1.805 26 H HN 0.535 8.783 8.280 -0.054 0.000 0.553 27 Q N 1.427 121.169 119.800 -0.097 0.000 2.275 27 Q HA 0.281 nan 4.340 nan 0.000 0.266 27 Q C -1.841 174.150 176.000 -0.015 0.000 1.002 27 Q CA -1.044 54.668 55.803 -0.151 0.000 0.761 27 Q CB 2.042 30.717 28.738 -0.104 0.000 1.255 27 Q HN 0.173 8.469 8.270 0.043 0.000 0.446 28 N N 3.689 122.405 118.700 0.028 0.000 2.761 28 N HA 0.346 nan 4.740 nan 0.000 0.283 28 N C 1.093 176.613 175.510 0.016 0.000 1.377 28 N CA -1.508 51.568 53.050 0.043 0.000 0.791 28 N CB 2.387 40.934 38.487 0.100 0.000 1.540 28 N HN 0.799 9.168 8.380 -0.019 0.000 0.539 29 S N -2.820 112.888 115.700 0.014 0.000 2.595 29 S HA -0.147 nan 4.470 nan 0.000 0.235 29 S C 0.329 174.939 174.600 0.017 0.000 0.974 29 S CA 2.481 60.688 58.200 0.011 0.000 0.942 29 S CB -0.793 62.416 63.200 0.014 0.000 0.766 29 S HN 0.146 8.463 8.310 0.012 0.000 0.536 30 E N 0.286 120.504 120.200 0.030 0.000 2.514 30 E HA 0.106 nan 4.350 nan 0.000 0.215 30 E C -0.634 175.982 176.600 0.028 0.000 0.946 30 E CA -0.533 55.887 56.400 0.033 0.000 1.038 30 E CB 1.727 31.456 29.700 0.048 0.000 1.069 30 E HN -0.557 7.965 8.360 0.043 -0.135 0.503 31 G N -0.795 108.013 108.800 0.013 0.000 2.356 31 G HA2 -0.076 nan 3.960 nan 0.000 0.266 31 G HA3 -0.076 nan 3.960 nan 0.000 0.266 31 G C -3.016 171.799 174.900 -0.141 0.000 1.312 31 G CA -0.204 44.875 45.100 -0.035 0.000 0.922 31 G HN -0.376 8.003 8.290 0.021 -0.077 0.480 32 T N -2.518 111.902 114.554 -0.224 0.000 2.903 32 T HA 0.829 nan 4.350 nan 0.000 0.299 32 T C -0.739 173.713 174.700 -0.414 0.000 1.093 32 T CA -2.484 59.342 62.100 -0.456 0.000 1.002 32 T CB 2.753 71.459 68.868 -0.270 0.000 1.127 32 T HN 0.036 8.194 8.240 -0.137 0.000 0.488 33 G N -0.812 107.667 108.800 -0.535 0.000 2.600 33 G HA2 0.254 nan 3.960 nan 0.000 0.293 33 G HA3 0.254 nan 3.960 nan 0.000 0.293 33 G C -3.567 171.352 174.900 0.032 0.000 1.408 33 G CA 0.241 45.309 45.100 -0.055 0.000 0.782 33 G HN -0.182 7.612 8.290 -0.827 0.000 0.482 34 Q N -1.512 118.331 119.800 0.071 0.000 2.456 34 Q HA 0.824 nan 4.340 nan 0.000 0.283 34 Q C -2.264 173.825 176.000 0.148 0.000 1.084 34 Q CA -1.807 54.035 55.803 0.065 0.000 0.801 34 Q CB 3.716 32.420 28.738 -0.057 0.000 1.434 34 Q HN 0.267 8.585 8.270 0.080 0.000 0.419 35 A N 1.369 124.324 122.820 0.224 0.000 2.530 35 A HA 0.306 nan 4.320 nan 0.000 0.297 35 A C -2.382 175.380 177.584 0.298 0.000 1.059 35 A CA 0.256 52.430 52.037 0.229 0.000 0.782 35 A CB 3.567 22.697 19.000 0.217 0.000 1.301 35 A HN 0.728 9.048 8.150 0.283 0.000 0.394 36 A N 2.273 125.232 122.820 0.231 0.000 2.366 36 A HA 0.302 nan 4.320 nan 0.000 0.249 36 A C -1.385 176.347 177.584 0.246 0.000 1.084 36 A CA -0.673 51.501 52.037 0.228 0.000 0.794 36 A CB 0.561 19.666 19.000 0.175 0.000 1.034 36 A HN 0.065 8.582 8.150 0.182 -0.258 0.491 37 D N -0.290 120.241 120.400 0.218 0.000 2.329 37 D HA 0.210 nan 4.640 nan 0.000 0.232 37 D C 0.382 176.774 176.300 0.154 0.000 1.088 37 D CA -0.574 53.560 54.000 0.223 0.000 0.835 37 D CB 1.391 42.289 40.800 0.162 0.000 1.078 37 D HN 0.343 8.725 8.370 0.189 0.102 0.495 38 L N 3.926 125.220 121.223 0.119 0.000 2.375 38 L HA -0.122 nan 4.340 nan 0.000 0.215 38 L C 0.959 177.850 176.870 0.034 0.000 1.108 38 L CA 2.310 57.188 54.840 0.065 0.000 0.830 38 L CB 0.053 42.141 42.059 0.048 0.000 0.959 38 L HN 0.510 8.819 8.230 0.131 0.000 0.457 39 K N -0.479 119.947 120.400 0.044 0.000 2.031 39 K HA -0.343 nan 4.320 nan 0.000 0.205 39 K C 2.132 178.725 176.600 -0.012 0.000 1.049 39 K CA 3.847 60.141 56.287 0.011 0.000 0.939 39 K CB -0.274 32.236 32.500 0.018 0.000 0.717 39 K HN -0.400 7.984 8.250 0.074 -0.089 0.438 40 S N -1.492 114.205 115.700 -0.005 0.000 2.387 40 S HA -0.210 nan 4.470 nan 0.000 0.226 40 S C 2.024 176.665 174.600 0.070 0.000 1.026 40 S CA 3.858 62.020 58.200 -0.063 0.000 0.972 40 S CB -0.121 62.950 63.200 -0.214 0.000 0.814 40 S HN 0.164 8.855 8.310 0.025 -0.365 0.477 41 T N 5.798 120.441 114.554 0.148 0.000 2.720 41 T HA -0.323 nan 4.350 nan 0.000 0.268 41 T C 2.125 176.668 174.700 -0.261 0.000 1.037 41 T CA 4.900 66.986 62.100 -0.025 0.000 1.144 41 T CB -0.749 68.086 68.868 -0.056 0.000 0.864 41 T HN -0.544 7.793 8.240 0.162 0.000 0.444 42 Q N 1.189 120.897 119.800 -0.153 0.000 2.079 42 Q HA -0.255 nan 4.340 nan 0.000 0.200 42 Q C 1.665 177.574 176.000 -0.151 0.000 0.974 42 Q CA 2.487 58.191 55.803 -0.165 0.000 0.840 42 Q CB -0.754 27.930 28.738 -0.091 0.000 0.898 42 Q HN 0.075 8.195 8.270 -0.079 0.103 0.430 43 A N -0.617 122.142 122.820 -0.103 0.000 1.883 43 A HA -0.347 nan 4.320 nan 0.000 0.217 43 A C 1.958 179.488 177.584 -0.090 0.000 1.186 43 A CA 3.038 55.024 52.037 -0.084 0.000 0.624 43 A CB -1.007 17.947 19.000 -0.076 0.000 0.822 43 A HN 0.024 8.125 8.150 -0.081 0.000 0.444 44 A N -1.499 121.270 122.820 -0.085 0.000 1.877 44 A HA -0.323 nan 4.320 nan 0.000 0.216 44 A C 2.019 179.477 177.584 -0.210 0.000 1.186 44 A CA 3.016 55.021 52.037 -0.053 0.000 0.620 44 A CB -0.704 18.383 19.000 0.144 0.000 0.822 44 A HN -0.033 8.088 8.150 -0.048 0.000 0.443 45 I N -1.665 118.625 120.570 -0.465 0.000 2.226 45 I HA -0.625 nan 4.170 nan 0.000 0.245 45 I C 1.732 177.750 176.117 -0.164 0.000 1.100 45 I CA 4.370 65.423 61.300 -0.412 0.000 1.374 45 I CB -0.300 37.395 38.000 -0.509 0.000 1.057 45 I HN -0.157 7.740 8.210 -0.522 0.000 0.413 46 D N -0.208 120.113 120.400 -0.131 0.000 2.117 46 D HA -0.313 nan 4.640 nan 0.000 0.197 46 D C 2.835 179.118 176.300 -0.030 0.000 0.987 46 D CA 3.912 57.872 54.000 -0.066 0.000 0.829 46 D CB -0.679 40.088 40.800 -0.056 0.000 0.961 46 D HN 0.231 8.505 8.370 -0.161 0.000 0.460 47 Q N -0.232 119.554 119.800 -0.024 0.000 2.084 47 Q HA -0.284 nan 4.340 nan 0.000 0.202 47 Q C 2.822 178.845 176.000 0.039 0.000 0.978 47 Q CA 3.184 58.996 55.803 0.016 0.000 0.844 47 Q CB 0.171 28.920 28.738 0.019 0.000 0.898 47 Q HN -0.636 7.606 8.270 -0.047 0.000 0.426 48 I N 0.191 120.783 120.570 0.037 0.000 2.315 48 I HA -0.564 nan 4.170 nan 0.000 0.248 48 I C 1.734 177.884 176.117 0.053 0.000 1.117 48 I CA 3.872 65.214 61.300 0.069 0.000 1.404 48 I CB -0.306 37.767 38.000 0.121 0.000 1.071 48 I HN -0.156 8.063 8.210 0.014 0.000 0.419 49 N N 0.194 118.911 118.700 0.028 0.000 2.166 49 N HA -0.311 nan 4.740 nan 0.000 0.186 49 N C 2.418 177.943 175.510 0.024 0.000 1.019 49 N CA 3.881 56.945 53.050 0.023 0.000 0.856 49 N CB -0.266 38.223 38.487 0.004 0.000 0.993 49 N HN 0.319 8.703 8.380 0.007 0.000 0.426 50 G N -0.133 108.681 108.800 0.024 0.000 2.418 50 G HA2 -0.349 nan 3.960 nan 0.000 0.217 50 G HA3 -0.349 nan 3.960 nan 0.000 0.217 50 G C 0.587 175.509 174.900 0.037 0.000 1.158 50 G CA 1.862 46.978 45.100 0.026 0.000 0.771 50 G HN 0.347 8.649 8.290 0.019 0.000 0.545 51 K N 2.254 122.686 120.400 0.053 0.000 2.032 51 K HA -0.291 nan 4.320 nan 0.000 0.209 51 K C 1.870 178.499 176.600 0.049 0.000 1.048 51 K CA 2.845 59.170 56.287 0.064 0.000 0.927 51 K CB 0.043 32.602 32.500 0.097 0.000 0.712 51 K HN -0.456 7.829 8.250 0.058 0.000 0.441 52 L N -0.516 120.735 121.223 0.046 0.000 2.046 52 L HA -0.342 nan 4.340 nan 0.000 0.208 52 L C 1.895 178.781 176.870 0.027 0.000 1.077 52 L CA 2.714 57.576 54.840 0.037 0.000 0.747 52 L CB -0.536 41.545 42.059 0.037 0.000 0.896 52 L HN 0.064 8.242 8.230 0.048 0.081 0.432 53 N N -1.584 117.131 118.700 0.024 0.000 2.244 53 N HA -0.331 nan 4.740 nan 0.000 0.183 53 N C 2.561 178.081 175.510 0.017 0.000 1.016 53 N CA 2.930 55.990 53.050 0.017 0.000 0.866 53 N CB -0.476 38.020 38.487 0.015 0.000 0.980 53 N HN 0.174 8.570 8.380 0.026 0.000 0.430 54 R N 0.385 120.898 120.500 0.022 0.000 2.092 54 R HA -0.179 nan 4.340 nan 0.000 0.231 54 R C 2.977 179.290 176.300 0.022 0.000 1.119 54 R CA 2.763 58.876 56.100 0.022 0.000 0.970 54 R CB -0.204 30.111 30.300 0.025 0.000 0.864 54 R HN -0.553 7.713 8.270 0.026 0.019 0.440 55 V N 0.793 120.721 119.914 0.024 0.000 2.515 55 V HA -0.265 nan 4.120 nan 0.000 0.250 55 V C 1.471 177.572 176.094 0.011 0.000 1.058 55 V CA 3.415 65.729 62.300 0.022 0.000 1.064 55 V CB -0.247 31.591 31.823 0.025 0.000 0.675 55 V HN -0.531 7.599 8.190 0.027 0.076 0.461 56 I N -4.117 116.458 120.570 0.008 0.000 3.793 56 I HA 0.010 nan 4.170 nan 0.000 0.315 56 I C -0.641 175.473 176.117 -0.005 0.000 1.275 56 I CA -0.029 61.269 61.300 -0.002 0.000 1.214 56 I CB 0.249 38.250 38.000 0.001 0.000 1.018 56 I HN -0.540 7.578 8.210 0.012 0.100 0.439 57 E N 2.057 122.258 120.200 0.001 0.000 2.406 57 E HA -0.220 nan 4.350 nan 0.000 0.258 57 E C -0.221 176.375 176.600 -0.008 0.000 1.043 57 E CA 0.616 57.016 56.400 0.001 0.000 0.929 57 E CB 0.244 29.949 29.700 0.009 0.000 0.969 57 E HN -0.798 7.388 8.360 0.007 0.179 0.462 58 K N 5.622 126.015 120.400 -0.012 0.000 4.789 58 K HA -0.357 nan 4.320 nan 0.000 0.520 58 K C -1.353 175.222 176.600 -0.043 0.000 1.309 58 K CA 0.471 56.745 56.287 -0.022 0.000 1.141 58 K CB -0.190 32.302 32.500 -0.014 0.000 1.885 58 K HN 0.269 8.514 8.250 -0.008 0.000 0.283 59 T N 0.964 115.484 114.554 -0.056 0.000 2.779 59 T HA 0.104 nan 4.350 nan 0.000 0.296 59 T C 0.039 174.684 174.700 -0.091 0.000 0.938 59 T CA -0.726 61.321 62.100 -0.088 0.000 1.119 59 T CB 0.329 69.143 68.868 -0.091 0.000 0.891 59 T HN 0.192 8.404 8.240 -0.046 0.000 0.526 60 N N 4.890 123.524 118.700 -0.110 0.000 2.503 60 N HA -0.057 nan 4.740 nan 0.000 0.267 60 N C -1.166 174.250 175.510 -0.156 0.000 1.214 60 N CA -1.008 51.980 53.050 -0.104 0.000 0.959 60 N CB 1.658 40.094 38.487 -0.086 0.000 1.142 60 N HN 0.316 8.614 8.380 -0.137 0.000 0.455 61 E N 0.759 120.847 120.200 -0.186 0.000 2.202 61 E HA 0.096 nan 4.350 nan 0.000 0.272 61 E C -1.015 175.287 176.600 -0.497 0.000 0.951 61 E CA -0.382 55.811 56.400 -0.345 0.000 0.813 61 E CB 1.088 30.571 29.700 -0.361 0.000 1.151 61 E HN 0.039 8.315 8.360 -0.140 0.000 0.398 62 K N 2.571 122.585 120.400 -0.642 0.000 2.464 62 K HA 0.262 nan 4.320 nan 0.000 0.253 62 K C -1.525 174.665 176.600 -0.684 0.000 0.933 62 K CA -0.579 55.395 56.287 -0.521 0.000 0.801 62 K CB 1.305 33.660 32.500 -0.241 0.000 1.271 62 K HN 0.424 8.297 8.250 -0.628 0.000 0.430 63 F N 0.447 120.412 119.950 0.025 0.000 2.283 63 F HA 0.184 nan 4.527 nan 0.000 0.190 63 F C 0.118 175.973 175.800 0.090 0.000 1.255 63 F CA 0.190 58.219 58.000 0.048 0.000 1.215 63 F CB -0.189 38.840 39.000 0.049 0.000 1.703 63 F HN 0.346 8.620 8.300 -0.042 0.000 0.386 64 H N 0.760 119.962 119.070 0.220 0.000 3.004 64 H HA 0.059 nan 4.556 nan 0.000 0.316 64 H C -1.133 174.239 175.328 0.073 0.000 1.014 64 H CA 1.682 57.795 56.048 0.108 0.000 1.454 64 H CB 0.403 30.216 29.762 0.085 0.000 1.472 64 H HN 0.026 8.586 8.280 0.467 0.000 0.571 65 Q N 6.959 126.618 119.800 -0.234 0.000 3.106 65 Q HA 0.139 nan 4.340 nan 0.000 0.219 65 Q C -1.541 174.308 176.000 -0.252 0.000 1.139 65 Q CA -0.939 54.763 55.803 -0.169 0.000 0.458 65 Q CB 1.281 29.967 28.738 -0.087 0.000 5.120 65 Q HN 0.449 8.509 8.270 -0.349 0.000 0.295 66 I N -2.589 117.898 120.570 -0.140 0.000 2.910 66 I HA 0.225 nan 4.170 nan 0.000 0.310 66 I C -0.946 175.112 176.117 -0.098 0.000 1.043 66 I CA -2.246 58.995 61.300 -0.098 0.000 1.053 66 I CB 1.912 39.911 38.000 -0.002 0.000 1.242 66 I HN -0.096 8.056 8.210 -0.098 0.000 0.452 67 E N 2.121 122.273 120.200 -0.080 0.000 2.398 67 E HA -0.006 nan 4.350 nan 0.000 0.263 67 E C -0.205 176.224 176.600 -0.286 0.000 1.046 67 E CA 0.459 56.735 56.400 -0.207 0.000 0.908 67 E CB 0.623 30.164 29.700 -0.265 0.000 0.963 67 E HN 0.358 8.706 8.360 -0.020 0.000 0.431 68 K N 0.361 120.526 120.400 -0.391 0.000 2.483 68 K HA 0.249 nan 4.320 nan 0.000 0.206 68 K C -0.835 175.545 176.600 -0.367 0.000 1.086 68 K CA -0.149 55.979 56.287 -0.265 0.000 1.052 68 K CB 0.747 33.184 32.500 -0.105 0.000 0.904 68 K HN 0.248 8.280 8.250 -0.364 0.000 0.557 69 E N -0.279 119.510 120.200 -0.685 0.000 2.308 69 E HA 0.152 nan 4.350 nan 0.000 0.275 69 E C -1.761 174.419 176.600 -0.700 0.000 0.890 69 E CA -0.008 56.132 56.400 -0.434 0.000 0.754 69 E CB 2.588 32.166 29.700 -0.203 0.000 1.207 69 E HN -0.319 7.502 8.360 -0.898 0.000 0.426 70 F N 0.991 120.948 119.950 0.011 0.000 2.588 70 F HA 0.342 nan 4.527 nan 0.000 0.310 70 F C 0.297 176.103 175.800 0.011 0.000 1.082 70 F CA -0.509 57.498 58.000 0.011 0.000 0.929 70 F CB 1.482 40.490 39.000 0.012 0.000 1.254 70 F HN -0.273 8.097 8.300 0.116 0.000 0.455 71 S N -0.695 115.104 115.700 0.165 0.000 2.505 71 S HA 0.074 nan 4.470 nan 0.000 0.216 71 S C -0.524 174.130 174.600 0.089 0.000 1.018 71 S CA 0.191 58.451 58.200 0.100 0.000 0.911 71 S CB 0.411 63.648 63.200 0.061 0.000 0.818 71 S HN 0.272 8.678 8.310 0.160 0.000 0.497 72 E N 1.393 121.655 120.200 0.102 0.000 2.264 72 E HA 0.119 nan 4.350 nan 0.000 0.260 72 E C -1.525 175.103 176.600 0.046 0.000 0.961 72 E CA -1.309 55.129 56.400 0.062 0.000 0.834 72 E CB 1.852 31.584 29.700 0.054 0.000 1.230 72 E HN -0.618 7.830 8.360 0.146 0.000 0.412 73 V N 0.538 120.463 119.914 0.017 0.000 2.370 73 V HA 0.090 nan 4.120 nan 0.000 0.279 73 V C -0.770 175.309 176.094 -0.026 0.000 1.029 73 V CA 0.015 62.308 62.300 -0.011 0.000 0.870 73 V CB 0.540 32.358 31.823 -0.009 0.000 0.984 73 V HN 0.321 8.522 8.190 0.017 0.000 0.451 74 E N 4.835 124.998 120.200 -0.061 0.000 2.453 74 E HA 0.071 nan 4.350 nan 0.000 0.211 74 E C 0.048 176.609 176.600 -0.065 0.000 0.897 74 E CA -0.467 55.898 56.400 -0.058 0.000 1.063 74 E CB 1.221 30.879 29.700 -0.070 0.000 1.080 74 E HN 0.600 8.902 8.360 -0.096 0.000 0.512 75 G N -0.406 108.344 108.800 -0.084 0.000 2.513 75 G HA2 -0.422 nan 3.960 nan 0.000 0.227 75 G HA3 -0.422 nan 3.960 nan 0.000 0.227 75 G C -0.274 174.575 174.900 -0.085 0.000 1.176 75 G CA -0.345 44.711 45.100 -0.073 0.000 0.967 75 G HN -0.443 7.784 8.290 -0.105 0.000 0.587 76 R N 2.649 123.110 120.500 -0.065 0.000 2.115 76 R HA -0.347 nan 4.340 nan 0.000 0.239 76 R C 1.649 177.909 176.300 -0.067 0.000 1.133 76 R CA 2.977 59.040 56.100 -0.062 0.000 0.935 76 R CB -0.108 30.165 30.300 -0.045 0.000 0.853 76 R HN 0.350 8.588 8.270 -0.053 0.000 0.433 77 I N -2.276 118.256 120.570 -0.062 0.000 2.315 77 I HA -0.299 nan 4.170 nan 0.000 0.248 77 I C 1.021 177.075 176.117 -0.104 0.000 1.117 77 I CA 2.261 63.528 61.300 -0.056 0.000 1.404 77 I CB -0.020 37.961 38.000 -0.031 0.000 1.071 77 I HN -0.150 8.027 8.210 -0.056 0.000 0.419 78 Q N -0.097 119.588 119.800 -0.193 0.000 2.224 78 Q HA -0.374 nan 4.340 nan 0.000 0.203 78 Q C 2.194 178.001 176.000 -0.322 0.000 0.970 78 Q CA 3.399 58.954 55.803 -0.413 0.000 0.865 78 Q CB -0.456 27.936 28.738 -0.578 0.000 0.922 78 Q HN -0.369 7.802 8.270 -0.165 0.000 0.445 79 D N 0.716 121.009 120.400 -0.179 0.000 2.144 79 D HA -0.272 nan 4.640 nan 0.000 0.199 79 D C 2.334 178.615 176.300 -0.033 0.000 0.984 79 D CA 3.443 57.381 54.000 -0.103 0.000 0.834 79 D CB -0.354 40.393 40.800 -0.089 0.000 0.955 79 D HN 0.021 8.287 8.370 -0.157 0.010 0.465 80 L N -0.011 121.196 121.223 -0.026 0.000 2.027 80 L HA -0.285 nan 4.340 nan 0.000 0.206 80 L C 1.309 178.230 176.870 0.086 0.000 1.074 80 L CA 3.122 57.990 54.840 0.048 0.000 0.745 80 L CB -0.138 41.937 42.059 0.026 0.000 0.898 80 L HN -0.491 7.627 8.230 -0.059 0.077 0.433 81 E N -1.071 119.154 120.200 0.042 0.000 2.085 81 E HA -0.496 nan 4.350 nan 0.000 0.194 81 E C 2.596 179.289 176.600 0.156 0.000 0.994 81 E CA 3.696 60.165 56.400 0.115 0.000 0.801 81 E CB -0.411 29.395 29.700 0.177 0.000 0.743 81 E HN -0.004 8.346 8.360 -0.017 0.000 0.453 82 K N -1.074 119.393 120.400 0.113 0.000 2.057 82 K HA -0.301 nan 4.320 nan 0.000 0.206 82 K C 2.310 179.001 176.600 0.151 0.000 1.050 82 K CA 3.221 59.599 56.287 0.152 0.000 0.935 82 K CB 0.022 32.581 32.500 0.098 0.000 0.715 82 K HN -0.297 7.952 8.250 -0.003 0.000 0.439 83 Y N 0.781 121.094 120.300 0.021 0.000 2.242 83 Y HA -0.377 nan 4.550 nan 0.000 0.291 83 Y C 1.900 177.816 175.900 0.026 0.000 1.137 83 Y CA 3.476 61.586 58.100 0.017 0.000 1.181 83 Y CB 0.122 38.582 38.460 0.001 0.000 0.989 83 Y HN -0.227 8.116 8.280 0.229 0.075 0.527 84 V N -0.427 119.531 119.914 0.074 0.000 2.287 84 V HA -0.564 nan 4.120 nan 0.000 0.248 84 V C 2.030 178.106 176.094 -0.031 0.000 1.053 84 V CA 4.752 67.050 62.300 -0.003 0.000 1.027 84 V CB -0.961 30.896 31.823 0.057 0.000 0.646 84 V HN 0.449 8.734 8.190 0.158 0.000 0.447 85 E N -1.074 119.137 120.200 0.019 0.000 2.107 85 E HA -0.344 nan 4.350 nan 0.000 0.191 85 E C 1.634 178.233 176.600 -0.002 0.000 0.982 85 E CA 2.892 59.307 56.400 0.025 0.000 0.809 85 E CB -0.309 29.426 29.700 0.057 0.000 0.756 85 E HN -0.558 7.837 8.360 0.058 0.000 0.459 86 D N -1.805 118.580 120.400 -0.026 0.000 2.144 86 D HA -0.205 nan 4.640 nan 0.000 0.200 86 D C 1.998 178.236 176.300 -0.104 0.000 0.978 86 D CA 3.375 57.351 54.000 -0.039 0.000 0.833 86 D CB 0.317 41.107 40.800 -0.017 0.000 0.961 86 D HN 0.018 8.383 8.370 -0.008 0.000 0.470 87 T N -1.673 112.738 114.554 -0.237 0.000 2.951 87 T HA -0.194 nan 4.350 nan 0.000 0.268 87 T C 1.857 176.484 174.700 -0.122 0.000 1.073 87 T CA 3.424 65.376 62.100 -0.248 0.000 1.134 87 T CB -0.427 68.179 68.868 -0.436 0.000 0.884 87 T HN -0.055 7.999 8.240 -0.310 0.000 0.479 88 K N 2.523 122.888 120.400 -0.058 0.000 2.026 88 K HA -0.311 nan 4.320 nan 0.000 0.208 88 K C 1.838 178.512 176.600 0.124 0.000 1.048 88 K CA 3.438 59.750 56.287 0.042 0.000 0.929 88 K CB -0.149 32.410 32.500 0.098 0.000 0.713 88 K HN -0.323 7.819 8.250 -0.076 0.062 0.439 89 I N -0.677 119.954 120.570 0.101 0.000 2.226 89 I HA -0.568 nan 4.170 nan 0.000 0.245 89 I C 2.070 178.252 176.117 0.109 0.000 1.100 89 I CA 4.063 65.441 61.300 0.129 0.000 1.374 89 I CB -0.298 37.747 38.000 0.074 0.000 1.057 89 I HN 0.153 8.396 8.210 0.055 0.000 0.413 90 D N 0.329 120.754 120.400 0.043 0.000 2.144 90 D HA -0.241 nan 4.640 nan 0.000 0.199 90 D C 2.700 179.025 176.300 0.041 0.000 0.984 90 D CA 3.627 57.650 54.000 0.038 0.000 0.834 90 D CB -0.470 40.328 40.800 -0.002 0.000 0.955 90 D HN -0.397 7.979 8.370 0.009 0.000 0.465 91 L N -0.312 120.891 121.223 -0.032 0.000 2.056 91 L HA -0.374 nan 4.340 nan 0.000 0.207 91 L C 2.036 178.815 176.870 -0.151 0.000 1.078 91 L CA 3.237 57.997 54.840 -0.133 0.000 0.749 91 L CB -0.231 41.672 42.059 -0.260 0.000 0.901 91 L HN -0.549 7.655 8.230 -0.044 0.000 0.433 92 W N -1.620 119.701 121.300 0.036 0.000 2.402 92 W HA -0.416 nan 4.660 nan 0.000 0.286 92 W C 2.136 178.678 176.519 0.039 0.000 1.221 92 W CA 3.853 61.219 57.345 0.034 0.000 1.257 92 W CB -0.137 29.328 29.460 0.008 0.000 1.120 92 W HN 0.178 8.397 8.180 0.065 0.000 0.551 93 S N 0.050 115.897 115.700 0.245 0.000 2.383 93 S HA -0.366 nan 4.470 nan 0.000 0.227 93 S C 1.429 176.099 174.600 0.116 0.000 1.026 93 S CA 4.213 62.507 58.200 0.156 0.000 0.981 93 S CB -0.463 62.805 63.200 0.113 0.000 0.818 93 S HN 0.219 8.577 8.310 0.215 0.081 0.472 94 Y N 3.030 123.339 120.300 0.014 0.000 2.145 94 Y HA -0.498 nan 4.550 nan 0.000 0.286 94 Y C 0.978 176.873 175.900 -0.007 0.000 1.145 94 Y CA 3.845 61.937 58.100 -0.013 0.000 1.148 94 Y CB 0.104 38.533 38.460 -0.051 0.000 0.981 94 Y HN 0.150 8.560 8.280 0.218 0.000 0.507 95 N N -0.775 117.977 118.700 0.088 0.000 2.069 95 N HA -0.489 nan 4.740 nan 0.000 0.191 95 N C 2.308 177.825 175.510 0.012 0.000 1.031 95 N CA 3.081 56.147 53.050 0.026 0.000 0.852 95 N CB -0.792 37.722 38.487 0.045 0.000 1.018 95 N HN -0.197 8.287 8.380 0.173 0.000 0.423 96 A N -0.290 122.580 122.820 0.084 0.000 1.898 96 A HA -0.233 nan 4.320 nan 0.000 0.216 96 A C 2.087 179.655 177.584 -0.028 0.000 1.181 96 A CA 3.187 55.259 52.037 0.058 0.000 0.620 96 A CB -0.725 18.327 19.000 0.087 0.000 0.819 96 A HN -0.014 8.226 8.150 0.150 0.000 0.442 97 E N -0.785 119.365 120.200 -0.082 0.000 2.077 97 E HA -0.271 nan 4.350 nan 0.000 0.193 97 E C 2.161 178.656 176.600 -0.175 0.000 0.989 97 E CA 2.491 58.818 56.400 -0.121 0.000 0.800 97 E CB -0.102 29.515 29.700 -0.139 0.000 0.746 97 E HN -0.465 7.852 8.360 -0.072 0.000 0.452 98 L N -0.407 120.631 121.223 -0.308 0.000 2.056 98 L HA -0.203 nan 4.340 nan 0.000 0.207 98 L C 1.562 178.356 176.870 -0.127 0.000 1.078 98 L CA 2.985 57.659 54.840 -0.277 0.000 0.749 98 L CB -0.285 41.524 42.059 -0.418 0.000 0.901 98 L HN -0.158 7.814 8.230 -0.431 0.000 0.433 99 L N -0.567 120.605 121.223 -0.085 0.000 1.970 99 L HA -0.359 nan 4.340 nan 0.000 0.212 99 L C 1.552 178.413 176.870 -0.014 0.000 1.071 99 L CA 3.697 58.522 54.840 -0.025 0.000 0.751 99 L CB -0.542 41.525 42.059 0.012 0.000 0.889 99 L HN -0.097 8.073 8.230 -0.101 0.000 0.432 100 V N -4.762 115.143 119.914 -0.016 0.000 2.490 100 V HA -0.385 nan 4.120 nan 0.000 0.250 100 V C 1.527 177.617 176.094 -0.007 0.000 1.061 100 V CA 3.178 65.476 62.300 -0.004 0.000 1.064 100 V CB -1.658 30.162 31.823 -0.006 0.000 0.670 100 V HN -0.192 7.983 8.190 -0.025 0.000 0.461 101 A N 0.954 123.757 122.820 -0.028 0.000 1.877 101 A HA -0.346 nan 4.320 nan 0.000 0.216 101 A C 1.820 179.403 177.584 -0.002 0.000 1.186 101 A CA 3.243 55.267 52.037 -0.022 0.000 0.620 101 A CB -0.726 18.248 19.000 -0.044 0.000 0.822 101 A HN -0.479 7.642 8.150 -0.048 0.000 0.443 102 L N -2.130 119.090 121.223 -0.005 0.000 1.994 102 L HA -0.513 nan 4.340 nan 0.000 0.208 102 L C 2.509 179.410 176.870 0.052 0.000 1.071 102 L CA 3.215 58.064 54.840 0.015 0.000 0.745 102 L CB -0.642 41.415 42.059 -0.003 0.000 0.892 102 L HN 0.073 8.288 8.230 -0.024 0.000 0.431 103 E N -1.208 119.021 120.200 0.048 0.000 2.070 103 E HA -0.451 nan 4.350 nan 0.000 0.197 103 E C 2.919 179.583 176.600 0.106 0.000 1.004 103 E CA 3.164 59.617 56.400 0.088 0.000 0.805 103 E CB -0.667 29.069 29.700 0.061 0.000 0.744 103 E HN 0.176 8.551 8.360 0.025 0.000 0.451 104 N N -0.758 117.978 118.700 0.060 0.000 2.188 104 N HA -0.226 nan 4.740 nan 0.000 0.184 104 N C 2.366 177.903 175.510 0.045 0.000 1.018 104 N CA 2.658 55.733 53.050 0.041 0.000 0.858 104 N CB -0.385 38.112 38.487 0.016 0.000 0.989 104 N HN 0.037 8.442 8.380 0.041 0.000 0.426 105 Q N 0.656 120.489 119.800 0.056 0.000 2.084 105 Q HA -0.318 nan 4.340 nan 0.000 0.202 105 Q C 2.037 178.098 176.000 0.100 0.000 0.978 105 Q CA 3.209 59.047 55.803 0.059 0.000 0.844 105 Q CB -0.149 28.622 28.738 0.054 0.000 0.898 105 Q HN -0.109 8.191 8.270 0.051 0.000 0.426 106 H N -1.018 118.071 119.070 0.032 0.000 2.363 106 H HA -0.200 nan 4.556 nan 0.000 0.301 106 H C 1.980 177.343 175.328 0.058 0.000 1.074 106 H CA 3.967 60.044 56.048 0.048 0.000 1.354 106 H CB 0.719 30.506 29.762 0.042 0.000 1.397 106 H HN 0.149 8.552 8.280 0.204 -0.000 0.516 107 T N 2.754 117.280 114.554 -0.046 0.000 2.788 107 T HA -0.294 nan 4.350 nan 0.000 0.268 107 T C 2.198 176.866 174.700 -0.055 0.000 1.044 107 T CA 5.535 67.585 62.100 -0.084 0.000 1.139 107 T CB -0.553 68.320 68.868 0.008 0.000 0.867 107 T HN 0.090 8.298 8.240 0.074 0.076 0.454 108 I N 1.219 121.777 120.570 -0.021 0.000 2.315 108 I HA -0.566 nan 4.170 nan 0.000 0.248 108 I C 1.244 177.368 176.117 0.011 0.000 1.117 108 I CA 4.459 65.752 61.300 -0.012 0.000 1.404 108 I CB -0.259 37.736 38.000 -0.009 0.000 1.071 108 I HN 0.201 8.410 8.210 -0.003 0.000 0.419 109 D N 0.137 120.554 120.400 0.028 0.000 2.194 109 D HA -0.147 nan 4.640 nan 0.000 0.204 109 D C 2.488 178.843 176.300 0.091 0.000 0.964 109 D CA 3.260 57.336 54.000 0.125 0.000 0.846 109 D CB -0.120 40.790 40.800 0.183 0.000 0.962 109 D HN -0.473 7.911 8.370 0.023 0.000 0.490 110 L N -0.425 120.746 121.223 -0.086 0.000 2.017 110 L HA -0.337 nan 4.340 nan 0.000 0.208 110 L C 1.404 178.239 176.870 -0.058 0.000 1.073 110 L CA 3.575 58.329 54.840 -0.142 0.000 0.745 110 L CB 0.051 41.920 42.059 -0.316 0.000 0.894 110 L HN 0.439 8.559 8.230 -0.182 0.000 0.432 111 T N -3.127 111.441 114.554 0.024 0.000 2.867 111 T HA -0.353 nan 4.350 nan 0.000 0.268 111 T C 1.903 176.670 174.700 0.111 0.000 1.057 111 T CA 4.057 66.250 62.100 0.155 0.000 1.136 111 T CB -1.056 67.908 68.868 0.160 0.000 0.874 111 T HN -0.225 8.014 8.240 -0.002 0.000 0.466 112 D N 2.129 122.557 120.400 0.045 0.000 2.097 112 D HA -0.272 nan 4.640 nan 0.000 0.195 112 D C 1.655 177.902 176.300 -0.088 0.000 0.989 112 D CA 3.035 57.058 54.000 0.039 0.000 0.827 112 D CB -0.210 40.683 40.800 0.155 0.000 0.966 112 D HN -0.406 7.992 8.370 0.047 0.000 0.456 113 S N -0.342 115.182 115.700 -0.293 0.000 2.359 113 S HA -0.367 nan 4.470 nan 0.000 0.223 113 S C 2.249 176.588 174.600 -0.435 0.000 1.039 113 S CA 3.718 61.459 58.200 -0.765 0.000 1.042 113 S CB -0.072 62.665 63.200 -0.772 0.000 0.915 113 S HN -0.017 8.103 8.310 -0.136 0.109 0.439 114 E N 0.478 120.495 120.200 -0.305 0.000 2.085 114 E HA -0.368 nan 4.350 nan 0.000 0.194 114 E C 2.342 178.621 176.600 -0.535 0.000 0.994 114 E CA 2.480 58.644 56.400 -0.395 0.000 0.801 114 E CB -0.564 28.869 29.700 -0.445 0.000 0.743 114 E HN -0.144 8.086 8.360 -0.218 0.000 0.453 115 M N 0.009 119.355 119.600 -0.423 0.000 2.080 115 M HA -0.384 nan 4.480 nan 0.000 0.260 115 M C 1.767 177.999 176.300 -0.115 0.000 1.068 115 M CA 3.023 58.161 55.300 -0.269 0.000 1.109 115 M CB -0.124 32.450 32.600 -0.044 0.000 1.342 115 M HN -0.264 7.891 8.290 -0.224 0.000 0.405 116 N N -1.183 117.466 118.700 -0.086 0.000 2.188 116 N HA -0.350 nan 4.740 nan 0.000 0.184 116 N C 1.947 177.510 175.510 0.089 0.000 1.018 116 N CA 3.593 56.690 53.050 0.077 0.000 0.858 116 N CB 0.071 38.595 38.487 0.061 0.000 0.989 116 N HN -0.170 8.121 8.380 -0.147 0.000 0.426 117 K N 0.070 120.428 120.400 -0.071 0.000 2.057 117 K HA -0.364 nan 4.320 nan 0.000 0.207 117 K C 2.384 178.982 176.600 -0.004 0.000 1.049 117 K CA 3.403 59.660 56.287 -0.050 0.000 0.931 117 K CB -0.141 32.281 32.500 -0.131 0.000 0.714 117 K HN 0.021 8.077 8.250 -0.182 0.085 0.440 118 L N -0.143 121.048 121.223 -0.055 0.000 2.083 118 L HA -0.312 nan 4.340 nan 0.000 0.209 118 L C 1.252 178.186 176.870 0.108 0.000 1.083 118 L CA 2.863 57.690 54.840 -0.022 0.000 0.752 118 L CB -0.524 41.455 42.059 -0.133 0.000 0.899 118 L HN -0.154 7.986 8.230 -0.151 0.000 0.433 119 F N 0.402 120.390 119.950 0.064 0.000 2.051 119 F HA -0.492 nan 4.527 nan 0.000 0.296 119 F C 1.320 177.251 175.800 0.218 0.000 1.122 119 F CA 4.284 62.406 58.000 0.204 0.000 1.201 119 F CB 0.133 39.289 39.000 0.259 0.000 0.978 119 F HN -0.079 8.322 8.300 0.290 0.073 0.472 120 E N -1.621 118.767 120.200 0.314 0.000 2.130 120 E HA -0.477 nan 4.350 nan 0.000 0.196 120 E C 2.532 179.149 176.600 0.029 0.000 0.998 120 E CA 3.415 59.917 56.400 0.172 0.000 0.806 120 E CB -0.748 29.055 29.700 0.172 0.000 0.738 120 E HN 0.021 8.636 8.360 0.426 0.000 0.459 121 K N -0.305 120.106 120.400 0.020 0.000 2.025 121 K HA -0.263 nan 4.320 nan 0.000 0.207 121 K C 2.482 179.042 176.600 -0.067 0.000 1.049 121 K CA 3.363 59.644 56.287 -0.011 0.000 0.933 121 K CB -0.059 32.446 32.500 0.009 0.000 0.714 121 K HN 0.007 8.273 8.250 0.054 0.017 0.438 122 T N 2.268 116.767 114.554 -0.093 0.000 2.777 122 T HA -0.246 nan 4.350 nan 0.000 0.266 122 T C 1.817 176.224 174.700 -0.488 0.000 1.040 122 T CA 4.480 66.445 62.100 -0.225 0.000 1.141 122 T CB -0.707 68.106 68.868 -0.092 0.000 0.868 122 T HN -0.334 7.883 8.240 -0.038 0.000 0.444 123 R N 1.414 121.637 120.500 -0.461 0.000 2.094 123 R HA -0.461 nan 4.340 nan 0.000 0.239 123 R C 1.976 178.126 176.300 -0.251 0.000 1.137 123 R CA 3.641 59.496 56.100 -0.409 0.000 0.943 123 R CB -0.095 30.160 30.300 -0.077 0.000 0.850 123 R HN 0.011 8.088 8.270 -0.322 0.000 0.433 124 R N -3.046 117.369 120.500 -0.141 0.000 2.103 124 R HA -0.332 nan 4.340 nan 0.000 0.242 124 R C 2.597 178.831 176.300 -0.109 0.000 1.142 124 R CA 2.915 58.960 56.100 -0.092 0.000 0.960 124 R CB -0.367 29.902 30.300 -0.051 0.000 0.858 124 R HN -0.177 8.024 8.270 -0.114 0.000 0.439 125 Q N -0.747 118.974 119.800 -0.133 0.000 2.083 125 Q HA -0.207 nan 4.340 nan 0.000 0.198 125 Q C 1.334 177.302 176.000 -0.052 0.000 0.969 125 Q CA 2.542 58.300 55.803 -0.075 0.000 0.838 125 Q CB 0.102 28.784 28.738 -0.094 0.000 0.900 125 Q HN -0.689 7.371 8.270 -0.168 0.109 0.436 126 L N -3.704 117.371 121.223 -0.246 0.000 2.456 126 L HA -0.216 nan 4.340 nan 0.000 0.224 126 L C 0.711 177.588 176.870 0.010 0.000 1.148 126 L CA 1.097 55.806 54.840 -0.218 0.000 0.825 126 L CB -0.201 41.576 42.059 -0.470 0.000 0.937 126 L HN -0.436 7.577 8.230 -0.361 0.000 0.450 127 R N -2.951 117.517 120.500 -0.054 0.000 3.772 127 R HA -0.543 nan 4.340 nan 0.000 0.480 127 R C 1.500 177.821 176.300 0.036 0.000 0.241 127 R CA 2.495 58.564 56.100 -0.051 0.000 1.508 127 R CB -1.555 28.621 30.300 -0.207 0.000 0.956 127 R HN -0.674 7.482 8.270 -0.112 0.046 0.583 128 E N 0.547 120.810 120.200 0.105 0.000 2.445 128 E HA 0.044 nan 4.350 nan 0.000 0.189 128 E C 0.801 177.464 176.600 0.106 0.000 1.069 128 E CA 0.436 56.902 56.400 0.109 0.000 0.871 128 E CB -0.424 29.360 29.700 0.140 0.000 0.991 128 E HN 0.413 8.859 8.360 0.144 0.000 0.481 129 N N -1.313 117.488 118.700 0.169 0.000 2.236 129 N HA 0.098 nan 4.740 nan 0.000 0.196 129 N C -1.702 173.947 175.510 0.231 0.000 1.114 129 N CA -0.194 52.998 53.050 0.236 0.000 0.859 129 N CB 0.872 39.602 38.487 0.406 0.000 0.982 129 N HN 0.064 8.460 8.380 0.169 0.085 0.493 130 A N -2.522 120.398 122.820 0.167 0.000 2.566 130 A HA 0.542 nan 4.320 nan 0.000 0.292 130 A C -1.999 175.749 177.584 0.273 0.000 1.112 130 A CA -0.760 51.405 52.037 0.214 0.000 0.707 130 A CB 2.915 21.925 19.000 0.016 0.000 1.302 130 A HN -0.851 7.315 8.150 0.117 0.054 0.409 131 E N -1.339 119.084 120.200 0.370 0.000 2.312 131 E HA 0.195 nan 4.350 nan 0.000 0.267 131 E C -1.928 174.850 176.600 0.298 0.000 0.894 131 E CA -1.875 54.717 56.400 0.321 0.000 0.773 131 E CB 4.057 33.965 29.700 0.346 0.000 1.241 131 E HN 0.307 8.874 8.360 0.345 0.000 0.432 132 E N 4.350 124.683 120.200 0.220 0.000 2.152 132 E HA 0.069 nan 4.350 nan 0.000 0.285 132 E C -0.258 176.353 176.600 0.017 0.000 1.043 132 E CA 0.038 56.476 56.400 0.064 0.000 0.839 132 E CB 0.442 30.184 29.700 0.070 0.000 1.069 132 E HN 0.288 8.769 8.360 0.202 0.000 0.399 133 M N 6.491 126.074 119.600 -0.029 0.000 2.659 133 M HA -0.090 nan 4.480 nan 0.000 0.243 133 M C 0.594 176.874 176.300 -0.033 0.000 1.111 133 M CA 0.958 56.252 55.300 -0.010 0.000 1.070 133 M CB 0.213 32.809 32.600 -0.007 0.000 1.525 133 M HN 0.768 9.006 8.290 -0.086 0.000 0.517 134 G N -1.720 107.029 108.800 -0.084 0.000 2.205 134 G HA2 -0.436 nan 3.960 nan 0.000 0.261 134 G HA3 -0.436 nan 3.960 nan 0.000 0.261 134 G C -0.400 174.441 174.900 -0.098 0.000 0.980 134 G CA 0.624 45.649 45.100 -0.126 0.000 0.632 134 G HN 0.413 8.647 8.290 -0.106 -0.008 0.533 135 N N 0.168 118.848 118.700 -0.034 0.000 2.401 135 N HA 0.069 nan 4.740 nan 0.000 0.264 135 N C 0.692 176.263 175.510 0.103 0.000 1.238 135 N CA -2.333 50.747 53.050 0.051 0.000 0.889 135 N CB -0.554 37.959 38.487 0.044 0.000 1.196 135 N HN -0.386 7.892 8.380 -0.037 0.079 0.511 136 G N -1.046 107.798 108.800 0.074 0.000 2.179 136 G HA2 -0.389 nan 3.960 nan 0.000 0.260 136 G HA3 -0.389 nan 3.960 nan 0.000 0.260 136 G C -0.539 174.472 174.900 0.184 0.000 0.977 136 G CA 0.842 46.059 45.100 0.195 0.000 0.641 136 G HN -0.359 7.805 8.290 -0.105 0.063 0.533 137 C N 0.553 119.869 119.300 0.027 0.000 2.456 137 C HA 0.360 nan 4.460 nan 0.000 0.325 137 C C -1.172 173.703 174.990 -0.191 0.000 1.217 137 C CA -1.022 57.999 59.018 0.005 0.000 1.687 137 C CB 1.262 29.045 27.740 0.071 0.000 2.270 137 C HN -0.588 7.770 8.230 0.003 -0.126 0.499 138 F N 0.716 120.725 119.950 0.099 0.000 2.422 138 F HA 0.365 nan 4.527 nan 0.000 0.333 138 F C -0.845 174.928 175.800 -0.045 0.000 1.095 138 F CA -0.924 57.087 58.000 0.019 0.000 1.038 138 F CB 1.844 40.816 39.000 -0.048 0.000 1.156 138 F HN 0.263 8.729 8.300 0.276 0.000 0.483 139 K N 3.983 124.434 120.400 0.086 0.000 2.263 139 K HA 0.224 nan 4.320 nan 0.000 0.282 139 K C -1.236 175.217 176.600 -0.245 0.000 1.089 139 K CA -1.272 54.925 56.287 -0.151 0.000 0.907 139 K CB 0.116 32.454 32.500 -0.271 0.000 1.148 139 K HN 0.795 9.131 8.250 0.143 0.000 0.470 140 I N 7.645 128.066 120.570 -0.248 0.000 2.363 140 I HA -0.036 nan 4.170 nan 0.000 0.292 140 I C 0.391 176.301 176.117 -0.345 0.000 1.075 140 I CA -0.074 61.061 61.300 -0.275 0.000 1.333 140 I CB -0.029 37.748 38.000 -0.372 0.000 1.415 140 I HN 0.494 8.578 8.210 -0.210 0.000 0.502 141 Y N 9.913 130.143 120.300 -0.118 0.000 3.007 141 Y HA -0.183 nan 4.550 nan 0.000 0.390 141 Y C -1.889 174.029 175.900 0.029 0.000 1.065 141 Y CA -0.073 57.996 58.100 -0.052 0.000 1.845 141 Y CB -2.069 36.370 38.460 -0.036 0.000 1.828 141 Y HN 0.252 8.661 8.280 0.216 0.000 0.458 142 H N -6.903 112.208 119.070 0.068 0.000 3.003 142 H HA 0.213 nan 4.556 nan 0.000 0.327 142 H C -1.990 173.349 175.328 0.019 0.000 1.353 142 H CA -2.011 54.078 56.048 0.069 0.000 1.142 142 H CB 2.051 31.872 29.762 0.099 0.000 1.864 142 H HN -0.630 7.404 8.280 -0.285 0.075 0.529 143 K N 0.676 121.219 120.400 0.240 0.000 2.412 143 K HA -0.076 nan 4.320 nan 0.000 0.284 143 K C -0.926 175.784 176.600 0.184 0.000 1.046 143 K CA 0.191 56.564 56.287 0.144 0.000 0.999 143 K CB 0.108 32.695 32.500 0.145 0.000 0.941 143 K HN -0.024 8.834 8.250 0.294 -0.432 0.474 144 c N 7.035 125.644 118.600 0.014 0.000 2.653 144 c HA 0.250 nan 4.570 nan 0.000 0.291 144 c C -1.181 172.914 174.090 0.009 0.000 1.064 144 c CA -1.970 54.356 56.329 -0.004 0.000 1.469 144 c CB 0.205 42.593 42.510 -0.204 0.000 1.861 144 c HN 0.396 8.601 8.230 -0.041 0.000 0.434 145 D N 5.994 126.425 120.400 0.052 0.000 2.346 145 D HA -0.088 nan 4.640 nan 0.000 0.249 145 D C 0.886 177.186 176.300 -0.000 0.000 1.308 145 D CA -0.687 53.336 54.000 0.038 0.000 0.987 145 D CB 0.789 41.620 40.800 0.052 0.000 1.114 145 D HN -0.109 8.317 8.370 0.094 0.000 0.529 146 N N -0.800 117.898 118.700 -0.002 0.000 2.289 146 N HA -0.338 nan 4.740 nan 0.000 0.184 146 N C 2.043 177.515 175.510 -0.063 0.000 1.016 146 N CA 2.966 55.982 53.050 -0.055 0.000 0.872 146 N CB -0.337 38.149 38.487 -0.002 0.000 0.973 146 N HN 0.085 8.803 8.380 0.023 -0.324 0.433 147 A N -0.020 122.793 122.820 -0.013 0.000 1.970 147 A HA -0.035 nan 4.320 nan 0.000 0.216 147 A C 1.850 179.443 177.584 0.015 0.000 1.170 147 A CA 2.653 54.689 52.037 -0.001 0.000 0.645 147 A CB -0.723 18.290 19.000 0.022 0.000 0.816 147 A HN -0.281 8.040 8.150 0.009 -0.165 0.447 148 c N -0.487 118.138 118.600 0.042 0.000 2.453 148 c HA -0.259 nan 4.570 nan 0.000 0.277 148 c C 2.268 176.354 174.090 -0.006 0.000 1.262 148 c CA 3.392 59.776 56.329 0.092 0.000 1.718 148 c CB -1.311 41.266 42.510 0.113 0.000 2.031 148 c HN -0.338 8.109 8.230 0.044 -0.191 0.480 149 I N 0.971 121.468 120.570 -0.123 0.000 2.208 149 I HA -0.497 nan 4.170 nan 0.000 0.245 149 I C 2.116 178.083 176.117 -0.251 0.000 1.097 149 I CA 2.612 63.758 61.300 -0.256 0.000 1.363 149 I CB -1.746 35.978 38.000 -0.460 0.000 1.051 149 I HN 0.354 8.496 8.210 -0.113 0.000 0.413 150 E N -0.563 119.530 120.200 -0.178 0.000 2.118 150 E HA -0.338 nan 4.350 nan 0.000 0.195 150 E C 2.672 179.213 176.600 -0.099 0.000 0.992 150 E CA 3.074 59.391 56.400 -0.138 0.000 0.804 150 E CB -0.527 29.126 29.700 -0.079 0.000 0.741 150 E HN -0.065 8.204 8.360 -0.151 0.000 0.458 151 S N -0.312 115.369 115.700 -0.033 0.000 2.406 151 S HA -0.209 nan 4.470 nan 0.000 0.228 151 S C 2.319 176.927 174.600 0.013 0.000 1.020 151 S CA 3.742 61.958 58.200 0.027 0.000 0.965 151 S CB -0.489 62.781 63.200 0.116 0.000 0.798 151 S HN -0.155 8.055 8.310 -0.013 0.092 0.488 152 I N 3.010 123.534 120.570 -0.076 0.000 2.179 152 I HA -0.463 nan 4.170 nan 0.000 0.242 152 I C 2.646 178.596 176.117 -0.278 0.000 1.088 152 I CA 3.605 64.775 61.300 -0.218 0.000 1.357 152 I CB -0.384 37.363 38.000 -0.421 0.000 1.051 152 I HN -0.244 7.916 8.210 -0.084 0.000 0.409 153 R N -0.357 119.891 120.500 -0.420 0.000 2.070 153 R HA -0.384 nan 4.340 nan 0.000 0.233 153 R C 1.518 177.726 176.300 -0.153 0.000 1.137 153 R CA 3.443 59.240 56.100 -0.506 0.000 0.945 153 R CB -0.124 29.862 30.300 -0.523 0.000 0.845 153 R HN -0.076 7.957 8.270 -0.395 0.000 0.430 154 N N -4.318 114.328 118.700 -0.090 0.000 2.434 154 N HA -0.075 nan 4.740 nan 0.000 0.196 154 N C 0.291 175.802 175.510 0.000 0.000 1.183 154 N CA -0.576 52.462 53.050 -0.019 0.000 0.849 154 N CB -0.324 38.156 38.487 -0.011 0.000 0.992 154 N HN -0.188 8.126 8.380 -0.111 0.000 0.460 155 G N -2.291 106.505 108.800 -0.006 0.000 2.176 155 G HA2 -0.353 nan 3.960 nan 0.000 0.252 155 G HA3 -0.353 nan 3.960 nan 0.000 0.252 155 G C 0.143 175.070 174.900 0.045 0.000 1.024 155 G CA 0.576 45.688 45.100 0.020 0.000 0.755 155 G HN -0.276 7.794 8.290 -0.043 0.195 0.507 156 T N -5.727 108.861 114.554 0.057 0.000 3.085 156 T HA 0.062 nan 4.350 nan 0.000 0.264 156 T C -0.032 174.734 174.700 0.111 0.000 1.019 156 T CA -1.623 60.515 62.100 0.064 0.000 0.910 156 T CB 0.633 69.522 68.868 0.036 0.000 1.059 156 T HN -0.154 8.264 8.240 0.045 -0.151 0.542 157 Y N 4.080 124.385 120.300 0.009 0.000 2.632 157 Y HA -0.218 nan 4.550 nan 0.000 0.329 157 Y C -1.416 174.538 175.900 0.091 0.000 1.174 157 Y CA 0.543 58.673 58.100 0.050 0.000 1.469 157 Y CB 0.630 39.097 38.460 0.011 0.000 1.242 157 Y HN -0.731 7.619 8.280 0.220 0.061 0.540 158 D N 7.477 127.698 120.400 -0.297 0.000 2.373 158 D HA 0.084 nan 4.640 nan 0.000 0.227 158 D C -0.167 175.851 176.300 -0.470 0.000 1.091 158 D CA -1.913 51.940 54.000 -0.247 0.000 0.840 158 D CB 1.153 41.826 40.800 -0.212 0.000 1.060 158 D HN 0.097 8.271 8.370 -0.327 0.000 0.502 159 H N 2.854 121.769 119.070 -0.258 0.000 2.423 159 H HA -0.174 nan 4.556 nan 0.000 0.297 159 H C 1.812 177.102 175.328 -0.063 0.000 1.075 159 H CA 2.235 58.240 56.048 -0.073 0.000 1.342 159 H CB 0.188 30.046 29.762 0.161 0.000 1.395 159 H HN 0.415 8.845 8.280 0.250 0.000 0.530 160 D N 0.103 119.951 120.400 -0.920 0.000 2.123 160 D HA -0.266 nan 4.640 nan 0.000 0.196 160 D C 2.423 178.467 176.300 -0.427 0.000 0.992 160 D CA 3.598 57.188 54.000 -0.682 0.000 0.833 160 D CB -0.349 40.162 40.800 -0.482 0.000 0.954 160 D HN 0.054 8.210 8.370 -0.780 -0.254 0.455 161 V N -1.610 118.013 119.914 -0.485 0.000 2.527 161 V HA -0.215 nan 4.120 nan 0.000 0.255 161 V C 1.089 176.724 176.094 -0.764 0.000 1.081 161 V CA 2.452 64.354 62.300 -0.665 0.000 1.092 161 V CB -0.523 30.733 31.823 -0.945 0.000 0.673 161 V HN 0.133 8.189 8.190 -0.465 -0.145 0.470 162 Y N -7.468 112.607 120.300 -0.375 0.000 2.588 162 Y HA 0.308 nan 4.550 nan 0.000 0.247 162 Y C 0.187 175.964 175.900 -0.204 0.000 1.157 162 Y CA -1.594 56.275 58.100 -0.385 0.000 1.215 162 Y CB 0.248 38.181 38.460 -0.878 0.000 1.245 162 Y HN -0.502 7.477 8.280 -0.250 0.150 0.534 163 R N 2.221 122.696 120.500 -0.040 0.000 2.083 163 R HA -0.459 nan 4.340 nan 0.000 0.237 163 R C 1.245 177.569 176.300 0.039 0.000 1.137 163 R CA 4.745 60.859 56.100 0.023 0.000 0.951 163 R CB -0.332 29.945 30.300 -0.038 0.000 0.851 163 R HN -0.265 7.790 8.270 -0.151 0.124 0.434 164 D N -2.688 117.715 120.400 0.005 0.000 2.144 164 D HA -0.239 nan 4.640 nan 0.000 0.200 164 D C 1.961 178.286 176.300 0.043 0.000 0.978 164 D CA 3.960 57.974 54.000 0.023 0.000 0.833 164 D CB -0.623 40.177 40.800 0.000 0.000 0.961 164 D HN 0.231 8.580 8.370 -0.035 0.000 0.470 165 E N 1.173 121.403 120.200 0.050 0.000 2.051 165 E HA -0.297 nan 4.350 nan 0.000 0.192 165 E C 1.595 178.269 176.600 0.123 0.000 0.991 165 E CA 2.774 59.227 56.400 0.088 0.000 0.799 165 E CB -0.006 29.764 29.700 0.117 0.000 0.748 165 E HN -0.273 8.102 8.360 0.026 0.000 0.449 166 A N -0.189 122.725 122.820 0.156 0.000 1.858 166 A HA -0.245 nan 4.320 nan 0.000 0.216 166 A C 2.297 179.901 177.584 0.032 0.000 1.190 166 A CA 3.201 55.343 52.037 0.175 0.000 0.617 166 A CB -0.655 18.492 19.000 0.245 0.000 0.827 166 A HN 0.134 8.372 8.150 0.146 0.000 0.443 167 L N -2.566 118.669 121.223 0.020 0.000 2.131 167 L HA -0.517 nan 4.340 nan 0.000 0.210 167 L C 2.226 179.097 176.870 0.001 0.000 1.092 167 L CA 2.975 57.803 54.840 -0.020 0.000 0.759 167 L CB -0.703 41.412 42.059 0.093 0.000 0.903 167 L HN 0.399 8.557 8.230 0.061 0.108 0.435 168 N N -0.594 118.128 118.700 0.038 0.000 2.039 168 N HA -0.369 nan 4.740 nan 0.000 0.193 168 N C 2.054 177.581 175.510 0.028 0.000 1.044 168 N CA 3.644 56.724 53.050 0.050 0.000 0.847 168 N CB -0.079 38.441 38.487 0.055 0.000 1.030 168 N HN -0.142 8.268 8.380 0.050 0.000 0.422 169 N N -1.108 117.612 118.700 0.033 0.000 2.149 169 N HA -0.357 nan 4.740 nan 0.000 0.188 169 N C 1.193 176.677 175.510 -0.043 0.000 1.019 169 N CA 2.991 56.077 53.050 0.060 0.000 0.857 169 N CB 0.112 38.696 38.487 0.161 0.000 0.997 169 N HN -0.362 8.049 8.380 0.052 0.000 0.426 170 R N -1.983 118.341 120.500 -0.293 0.000 2.066 170 R HA -0.126 nan 4.340 nan 0.000 0.224 170 R C 0.880 176.850 176.300 -0.549 0.000 1.122 170 R CA 2.552 58.175 56.100 -0.795 0.000 0.974 170 R CB 0.638 30.245 30.300 -1.154 0.000 0.871 170 R HN -0.267 7.751 8.270 -0.226 0.117 0.435 171 F N -2.926 116.945 119.950 -0.132 0.000 2.304 171 F HA 0.030 nan 4.527 nan 0.000 0.267 171 F C 1.620 177.398 175.800 -0.037 0.000 1.062 171 F CA 0.910 58.863 58.000 -0.078 0.000 1.112 171 F CB -0.049 38.919 39.000 -0.054 0.000 1.118 171 F HN -0.359 7.824 8.300 -0.195 0.000 0.575 172 Q N -1.398 118.518 119.800 0.193 0.000 2.062 172 Q HA -0.441 nan 4.340 nan 0.000 0.216 172 Q C 2.329 178.378 176.000 0.082 0.000 1.052 172 Q CA 2.782 58.652 55.803 0.111 0.000 0.910 172 Q CB -0.069 28.718 28.738 0.082 0.000 1.043 172 Q HN -0.360 8.039 8.270 0.214 0.000 0.425 173 I N -3.433 117.178 120.570 0.068 0.000 4.792 173 I HA -0.455 nan 4.170 nan 0.000 0.050 173 I C 0.691 176.838 176.117 0.050 0.000 0.633 173 I CA 2.620 63.955 61.300 0.058 0.000 0.487 173 I CB -0.805 37.233 38.000 0.063 0.000 0.488 173 I HN -0.141 8.108 8.210 0.065 0.000 0.159 174 K N -1.572 118.858 120.400 0.049 0.000 2.769 174 K HA 0.222 nan 4.320 nan 0.000 0.155 174 K C -0.331 176.290 176.600 0.035 0.000 1.162 174 K CA -0.126 56.184 56.287 0.038 0.000 1.149 174 K CB 1.076 33.596 32.500 0.034 0.000 0.871 174 K HN 0.235 8.519 8.250 0.057 0.000 0.440 175 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 0.031 0.000 0.502 175 G HN 0.000 8.320 8.290 0.050 0.000 0.925