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 3knl_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.027 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 N N 0.038 118.719 118.700 -0.031 0.000 3.692 3 N HA 0.076 4.816 4.740 -0.000 0.000 0.331 3 N C -0.985 174.489 175.510 -0.059 0.000 1.085 3 N CA 0.023 53.044 53.050 -0.047 0.000 0.672 3 N CB -0.245 38.215 38.487 -0.045 0.000 3.678 3 N HN 0.133 nan 8.380 nan 0.000 0.490 4 K N 1.297 121.651 120.400 -0.076 0.000 5.420 4 K HA -0.136 4.184 4.320 -0.000 0.000 0.407 4 K C 0.868 177.383 176.600 -0.142 0.000 1.074 4 K CA 0.538 56.766 56.287 -0.099 0.000 1.247 4 K CB -1.701 30.786 32.500 -0.023 0.000 1.725 4 K HN 0.535 nan 8.250 nan 0.000 0.408 5 I N -0.928 119.516 120.570 -0.209 0.000 4.839 5 I HA -0.364 3.806 4.170 -0.000 0.000 0.052 5 I C 0.857 176.912 176.117 -0.104 0.000 0.640 5 I CA 1.850 63.027 61.300 -0.204 0.000 0.453 5 I CB -0.664 37.104 38.000 -0.386 0.000 0.447 5 I HN 0.818 nan 8.210 nan 0.000 0.195 6 H N 0.252 119.167 119.070 -0.259 0.000 4.908 6 H HA 0.137 4.693 4.556 -0.000 0.000 0.713 6 H C -2.356 172.818 175.328 -0.256 0.000 1.958 6 H CA -0.628 55.209 56.048 -0.352 0.000 1.608 6 H CB 0.891 30.472 29.762 -0.302 0.000 3.539 6 H HN 0.290 nan 8.280 nan 0.000 0.498 7 P HA -0.281 nan 4.420 nan 0.000 0.220 7 P C 1.671 178.933 177.300 -0.063 0.000 1.155 7 P CA 1.244 64.343 63.100 -0.003 0.000 0.880 7 P CB 0.494 32.147 31.700 -0.079 0.000 0.790 8 I N 0.172 120.634 120.570 -0.179 0.000 2.076 8 I HA -0.163 4.006 4.170 -0.000 0.000 0.237 8 I C 2.764 178.669 176.117 -0.353 0.000 1.059 8 I CA 2.373 63.503 61.300 -0.284 0.000 1.317 8 I CB -2.232 35.547 38.000 -0.368 0.000 1.037 8 I HN 0.058 nan 8.210 nan 0.000 0.398 9 G N -0.575 107.898 108.800 -0.545 0.000 2.509 9 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 9 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 9 G C 1.475 176.313 174.900 -0.104 0.000 1.124 9 G CA -0.020 44.895 45.100 -0.308 0.000 0.776 9 G HN 0.312 nan 8.290 nan 0.000 0.547 10 F N 1.023 120.830 119.950 -0.238 0.000 2.710 10 F HA 0.294 4.821 4.527 -0.000 0.000 0.298 10 F C 1.922 177.627 175.800 -0.159 0.000 1.137 10 F CA 0.028 57.929 58.000 -0.165 0.000 1.444 10 F CB 0.401 39.314 39.000 -0.144 0.000 1.111 10 F HN -0.049 nan 8.300 nan 0.000 0.580 11 R N -0.427 119.907 120.500 -0.276 0.000 2.437 11 R HA 0.190 4.530 4.340 -0.000 0.000 0.257 11 R C 1.884 177.967 176.300 -0.362 0.000 0.927 11 R CA -0.081 55.807 56.100 -0.355 0.000 1.078 11 R CB -0.655 29.494 30.300 -0.252 0.000 1.161 11 R HN 0.231 nan 8.270 nan 0.000 0.529 12 L N 0.597 121.593 121.223 -0.378 0.000 2.456 12 L HA -0.129 4.210 4.340 -0.000 0.000 0.225 12 L C 1.697 178.115 176.870 -0.753 0.000 1.142 12 L CA 1.860 56.343 54.840 -0.595 0.000 0.796 12 L CB -1.042 40.725 42.059 -0.486 0.000 0.920 12 L HN 0.229 nan 8.230 nan 0.000 0.446 13 G N -0.941 107.591 108.800 -0.447 0.000 2.508 13 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.212 13 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.212 13 G C 1.190 175.910 174.900 -0.300 0.000 1.206 13 G CA 0.230 45.132 45.100 -0.330 0.000 0.822 13 G HN 0.252 nan 8.290 nan 0.000 0.550 14 I N -0.668 119.745 120.570 -0.262 0.000 4.846 14 I HA 0.230 4.400 4.170 -0.000 0.000 0.181 14 I C 2.187 178.179 176.117 -0.208 0.000 1.569 14 I CA 0.208 61.390 61.300 -0.197 0.000 1.198 14 I CB 0.284 38.184 38.000 -0.167 0.000 1.741 14 I HN 0.315 nan 8.210 nan 0.000 0.748 15 T N 0.936 115.399 114.554 -0.153 0.000 1.643 15 T HA -0.366 3.984 4.350 -0.000 0.000 0.094 15 T C 0.439 175.054 174.700 -0.142 0.000 1.947 15 T CA 1.832 63.860 62.100 -0.120 0.000 0.836 15 T CB -0.800 68.008 68.868 -0.100 0.000 0.819 15 T HN 0.562 nan 8.240 nan 0.000 0.381 16 R N 3.504 123.914 120.500 -0.151 0.000 2.523 16 R HA 0.030 4.370 4.340 -0.000 0.000 0.281 16 R C -0.521 175.628 176.300 -0.252 0.000 0.969 16 R CA 0.375 56.380 56.100 -0.158 0.000 1.093 16 R CB -0.175 30.033 30.300 -0.153 0.000 0.917 16 R HN 0.562 nan 8.270 nan 0.000 0.408 17 D N 4.471 124.767 120.400 -0.175 0.000 2.192 17 D HA 0.089 4.729 4.640 -0.000 0.000 0.246 17 D C -0.118 176.121 176.300 -0.101 0.000 1.042 17 D CA -0.399 53.490 54.000 -0.185 0.000 0.847 17 D CB 0.513 41.306 40.800 -0.012 0.000 1.186 17 D HN 0.382 nan 8.370 nan 0.000 0.461 18 W N 2.040 123.330 121.300 -0.017 0.000 2.771 18 W HA -0.126 4.534 4.660 -0.000 0.000 0.323 18 W C 1.438 177.960 176.519 0.005 0.000 1.042 18 W CA 0.493 57.828 57.345 -0.016 0.000 1.306 18 W CB 0.130 29.572 29.460 -0.031 0.000 1.153 18 W HN 0.620 nan 8.180 nan 0.000 0.558 19 E N 0.654 120.990 120.200 0.226 0.000 2.476 19 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 19 E C -0.324 176.386 176.600 0.184 0.000 1.029 19 E CA 0.271 56.760 56.400 0.149 0.000 0.896 19 E CB 0.419 30.177 29.700 0.098 0.000 1.012 19 E HN 0.185 nan 8.360 nan 0.000 0.475 20 S N 0.077 115.915 115.700 0.230 0.000 2.626 20 S HA 0.322 4.792 4.470 -0.000 0.000 0.275 20 S C -1.545 173.121 174.600 0.109 0.000 1.175 20 S CA -0.898 57.460 58.200 0.262 0.000 0.982 20 S CB 0.798 64.192 63.200 0.325 0.000 1.093 20 S HN 0.298 nan 8.310 nan 0.000 0.472 21 R N 3.055 123.665 120.500 0.183 0.000 2.514 21 R HA 0.711 5.051 4.340 -0.000 0.000 0.296 21 R C -1.521 174.868 176.300 0.148 0.000 1.012 21 R CA -0.918 55.157 56.100 -0.043 0.000 0.897 21 R CB 1.230 31.542 30.300 0.021 0.000 1.184 21 R HN 0.648 nan 8.270 nan 0.000 0.440 22 W N 2.969 124.199 121.300 -0.117 0.000 3.525 22 W HA 0.102 4.762 4.660 -0.000 0.000 0.299 22 W C -1.662 174.743 176.519 -0.191 0.000 1.127 22 W CA -1.579 55.702 57.345 -0.107 0.000 1.282 22 W CB -1.187 28.218 29.460 -0.091 0.000 0.997 22 W HN 0.622 nan 8.180 nan 0.000 0.358 23 Y N 3.566 123.785 120.300 -0.136 0.000 2.741 23 Y HA 0.340 4.890 4.550 -0.000 0.000 0.351 23 Y C 0.018 175.841 175.900 -0.128 0.000 1.274 23 Y CA 1.819 59.778 58.100 -0.235 0.000 1.482 23 Y CB 0.654 39.023 38.460 -0.152 0.000 1.357 23 Y HN 0.734 nan 8.280 nan 0.000 0.657 24 A N 2.764 124.418 122.820 -1.943 0.000 2.581 24 A HA 0.575 4.894 4.320 -0.000 0.000 0.294 24 A C -0.508 176.354 177.584 -1.203 0.000 1.035 24 A CA -0.447 50.858 52.037 -1.219 0.000 0.684 24 A CB 0.016 18.756 19.000 -0.433 0.000 1.282 24 A HN 1.315 nan 8.150 nan 0.000 0.417 25 G N -0.166 108.342 108.800 -0.486 0.000 2.532 25 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 25 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 25 G C 0.758 175.658 174.900 0.000 0.000 1.349 25 G CA 0.120 45.137 45.100 -0.139 0.000 1.038 25 G HN 1.136 nan 8.290 nan 0.000 0.518 26 K N -0.400 120.039 120.400 0.066 0.000 2.007 26 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 26 K C 1.996 178.657 176.600 0.101 0.000 1.047 26 K CA 1.115 57.458 56.287 0.093 0.000 0.937 26 K CB -0.211 32.329 32.500 0.067 0.000 0.718 26 K HN 0.308 nan 8.250 nan 0.000 0.438 27 K N 0.367 120.826 120.400 0.098 0.000 2.211 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 27 K C 0.291 177.025 176.600 0.223 0.000 1.047 27 K CA 0.980 57.347 56.287 0.133 0.000 0.935 27 K CB 0.091 32.653 32.500 0.104 0.000 0.728 27 K HN 0.253 nan 8.250 nan 0.000 0.452 28 Q N -0.856 119.055 119.800 0.184 0.000 2.347 28 Q HA 0.233 4.573 4.340 -0.000 0.000 0.265 28 Q C -0.752 175.408 176.000 0.267 0.000 1.024 28 Q CA -0.160 55.781 55.803 0.231 0.000 0.731 28 Q CB 1.467 30.280 28.738 0.125 0.000 1.245 28 Q HN 0.308 nan 8.270 nan 0.000 0.472 29 Y N 2.270 122.657 120.300 0.145 0.000 2.779 29 Y HA -0.173 4.377 4.550 -0.000 0.000 0.189 29 Y C 1.716 177.682 175.900 0.109 0.000 0.958 29 Y CA 0.537 58.734 58.100 0.161 0.000 1.613 29 Y CB 0.203 38.663 38.460 -0.001 0.000 1.279 29 Y HN 0.546 nan 8.280 nan 0.000 0.364 30 R N 1.273 121.798 120.500 0.041 0.000 2.185 30 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 30 R C 1.172 177.383 176.300 -0.148 0.000 1.159 30 R CA 2.610 58.597 56.100 -0.187 0.000 0.988 30 R CB -0.744 29.373 30.300 -0.304 0.000 0.871 30 R HN 0.521 nan 8.270 nan 0.000 0.458 31 H N -0.039 119.095 119.070 0.105 0.000 2.399 31 H HA 0.092 4.648 4.556 -0.000 0.000 0.300 31 H C 2.037 177.407 175.328 0.070 0.000 1.048 31 H CA 1.617 57.706 56.048 0.070 0.000 1.370 31 H CB 0.015 29.807 29.762 0.050 0.000 1.428 31 H HN 0.231 nan 8.280 nan 0.000 0.534 32 L N 0.256 121.631 121.223 0.253 0.000 2.072 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 32 L C 2.562 179.522 176.870 0.149 0.000 1.079 32 L CA 0.380 55.259 54.840 0.065 0.000 0.752 32 L CB -0.444 41.511 42.059 -0.174 0.000 0.906 32 L HN 0.103 nan 8.230 nan 0.000 0.436 33 L N 0.384 121.866 121.223 0.431 0.000 2.081 33 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 33 L C 2.358 179.336 176.870 0.179 0.000 1.080 33 L CA 1.643 56.718 54.840 0.391 0.000 0.754 33 L CB -0.474 41.729 42.059 0.241 0.000 0.893 33 L HN 0.154 nan 8.230 nan 0.000 0.433 34 L N -0.874 120.418 121.223 0.115 0.000 2.046 34 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 34 L C 2.537 179.439 176.870 0.054 0.000 1.077 34 L CA 1.805 56.686 54.840 0.068 0.000 0.747 34 L CB -0.248 41.846 42.059 0.058 0.000 0.896 34 L HN 0.465 nan 8.230 nan 0.000 0.432 35 E N -0.098 120.125 120.200 0.038 0.000 2.038 35 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 35 E C 1.702 178.298 176.600 -0.007 0.000 1.000 35 E CA 1.958 58.353 56.400 -0.009 0.000 0.803 35 E CB 0.025 29.685 29.700 -0.066 0.000 0.750 35 E HN 0.489 nan 8.360 nan 0.000 0.448 36 D N 0.096 120.502 120.400 0.010 0.000 2.106 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 36 D C 2.068 178.406 176.300 0.063 0.000 0.997 36 D CA 1.147 55.177 54.000 0.049 0.000 0.834 36 D CB -0.326 40.578 40.800 0.173 0.000 0.956 36 D HN 0.198 nan 8.370 nan 0.000 0.448 37 Q N 0.444 120.289 119.800 0.076 0.000 1.935 37 Q HA -0.197 4.143 4.340 -0.000 0.000 0.212 37 Q C 2.321 178.346 176.000 0.041 0.000 1.008 37 Q CA 1.616 57.456 55.803 0.062 0.000 0.868 37 Q CB -0.713 28.059 28.738 0.058 0.000 0.946 37 Q HN 0.515 nan 8.270 nan 0.000 0.418 38 R N 0.298 120.816 120.500 0.031 0.000 2.153 38 R HA -0.172 4.168 4.340 -0.000 0.000 0.252 38 R C 2.397 178.707 176.300 0.018 0.000 1.158 38 R CA 1.819 57.931 56.100 0.021 0.000 0.975 38 R CB -0.956 29.353 30.300 0.015 0.000 0.871 38 R HN 0.261 nan 8.270 nan 0.000 0.450 39 I N 1.132 121.711 120.570 0.016 0.000 2.113 39 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 39 I C 2.454 178.584 176.117 0.022 0.000 1.070 39 I CA 1.392 62.699 61.300 0.011 0.000 1.332 39 I CB -0.336 37.665 38.000 0.002 0.000 1.044 39 I HN 0.135 nan 8.210 nan 0.000 0.402 40 R N 1.090 121.610 120.500 0.033 0.000 2.397 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 40 R C 1.782 178.101 176.300 0.031 0.000 1.102 40 R CA 0.685 56.807 56.100 0.038 0.000 1.040 40 R CB -0.512 29.819 30.300 0.051 0.000 0.844 40 R HN 0.511 nan 8.270 nan 0.000 0.478 41 G N 1.199 110.015 108.800 0.026 0.000 2.629 41 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 41 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 41 G C 1.082 175.994 174.900 0.020 0.000 1.425 41 G CA -0.153 44.960 45.100 0.021 0.000 0.929 41 G HN 0.038 nan 8.290 nan 0.000 0.527 42 L N 0.673 121.907 121.223 0.018 0.000 2.085 42 L HA -0.198 4.142 4.340 -0.000 0.000 0.218 42 L C 2.884 179.770 176.870 0.026 0.000 1.080 42 L CA 1.255 56.107 54.840 0.020 0.000 0.776 42 L CB -0.902 41.166 42.059 0.016 0.000 0.891 42 L HN 0.253 nan 8.230 nan 0.000 0.437 43 L N -1.061 120.178 121.223 0.027 0.000 1.924 43 L HA -0.281 4.059 4.340 -0.000 0.000 0.222 43 L C 2.546 179.442 176.870 0.043 0.000 1.081 43 L CA 1.665 56.525 54.840 0.034 0.000 0.780 43 L CB -0.666 41.413 42.059 0.032 0.000 0.891 43 L HN 0.274 nan 8.230 nan 0.000 0.434 44 E N -0.232 119.990 120.200 0.037 0.000 2.187 44 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 44 E C 1.996 178.620 176.600 0.039 0.000 1.004 44 E CA 1.393 57.813 56.400 0.035 0.000 0.813 44 E CB 0.005 29.713 29.700 0.013 0.000 0.736 44 E HN 0.420 nan 8.360 nan 0.000 0.468 45 K N 0.929 121.349 120.400 0.033 0.000 1.984 45 K HA -0.087 4.233 4.320 -0.000 0.000 0.219 45 K C 1.142 177.781 176.600 0.066 0.000 1.033 45 K CA 0.935 57.243 56.287 0.036 0.000 0.983 45 K CB -0.192 32.322 32.500 0.024 0.000 0.762 45 K HN 0.050 nan 8.250 nan 0.000 0.445 46 E N 1.157 121.388 120.200 0.051 0.000 2.888 46 E HA -0.031 4.319 4.350 -0.000 0.000 0.271 46 E C 0.046 176.679 176.600 0.055 0.000 1.527 46 E CA 0.106 56.536 56.400 0.050 0.000 1.700 46 E CB 0.024 29.743 29.700 0.032 0.000 1.410 46 E HN 0.136 nan 8.360 nan 0.000 0.445 47 L N -0.782 120.491 121.223 0.083 0.000 4.114 47 L HA 0.050 4.390 4.340 -0.000 0.000 0.398 47 L C 0.715 177.658 176.870 0.121 0.000 1.159 47 L CA -0.018 54.868 54.840 0.078 0.000 1.399 47 L CB 0.125 42.225 42.059 0.068 0.000 1.605 47 L HN 0.176 nan 8.230 nan 0.000 0.629 48 Y N 0.095 120.396 120.300 0.002 0.000 2.373 48 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 48 Y C 2.180 178.080 175.900 -0.000 0.000 1.129 48 Y CA 1.551 59.650 58.100 -0.002 0.000 1.226 48 Y CB -0.230 38.224 38.460 -0.010 0.000 1.000 48 Y HN 0.185 nan 8.280 nan 0.000 0.549 49 S N 0.251 115.876 115.700 -0.125 0.000 2.420 49 S HA -0.220 4.250 4.470 -0.000 0.000 0.237 49 S C 2.128 176.615 174.600 -0.187 0.000 1.023 49 S CA 1.202 59.274 58.200 -0.214 0.000 0.991 49 S CB -0.587 62.560 63.200 -0.089 0.000 0.792 49 S HN 0.612 nan 8.310 nan 0.000 0.488 50 A N 0.386 123.151 122.820 -0.091 0.000 2.147 50 A HA 0.511 4.831 4.320 -0.000 0.000 0.211 50 A C 1.348 178.913 177.584 -0.031 0.000 1.160 50 A CA 0.554 52.564 52.037 -0.046 0.000 0.781 50 A CB -0.641 18.360 19.000 0.002 0.000 0.842 50 A HN 0.948 nan 8.150 nan 0.000 0.475 51 G N 0.844 109.631 108.800 -0.021 0.000 2.415 51 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.283 51 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.283 51 G C 0.167 175.146 174.900 0.131 0.000 1.014 51 G CA 0.266 45.426 45.100 0.101 0.000 1.323 51 G HN 1.206 nan 8.290 nan 0.000 0.502 52 L N -0.713 120.604 121.223 0.156 0.000 2.420 52 L HA 0.711 5.051 4.340 -0.000 0.000 0.198 52 L C 1.431 178.364 176.870 0.106 0.000 1.165 52 L CA 0.192 55.102 54.840 0.117 0.000 0.863 52 L CB 0.376 42.493 42.059 0.097 0.000 1.371 52 L HN 1.150 nan 8.230 nan 0.000 0.536 53 A N -0.978 121.891 122.820 0.082 0.000 2.487 53 A HA 0.342 4.662 4.320 -0.000 0.000 0.192 53 A C 0.344 177.939 177.584 0.019 0.000 1.709 53 A CA -0.209 51.867 52.037 0.064 0.000 1.105 53 A CB 0.241 19.296 19.000 0.090 0.000 1.081 53 A HN 0.754 nan 8.150 nan 0.000 0.445 54 R N -0.864 119.612 120.500 -0.040 0.000 2.739 54 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 54 R C -2.353 173.826 176.300 -0.203 0.000 1.044 54 R CA -0.249 55.746 56.100 -0.174 0.000 0.885 54 R CB 1.745 31.805 30.300 -0.401 0.000 1.260 54 R HN 0.202 nan 8.270 nan 0.000 0.477 55 V N 3.013 122.841 119.914 -0.144 0.000 2.516 55 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 55 V C -0.606 175.467 176.094 -0.034 0.000 0.992 55 V CA -0.790 61.469 62.300 -0.069 0.000 0.857 55 V CB 1.267 33.090 31.823 0.001 0.000 1.047 55 V HN 0.674 nan 8.190 nan 0.000 0.455 56 D N 3.790 124.160 120.400 -0.052 0.000 2.345 56 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 56 D C -0.742 175.608 176.300 0.083 0.000 1.108 56 D CA 0.136 54.157 54.000 0.035 0.000 0.894 56 D CB 1.567 42.403 40.800 0.061 0.000 1.203 56 D HN 0.385 nan 8.370 nan 0.000 0.430 57 I N 2.266 122.917 120.570 0.135 0.000 2.607 57 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 57 I C -0.477 175.771 176.117 0.218 0.000 1.129 57 I CA -0.580 60.806 61.300 0.142 0.000 1.042 57 I CB 2.210 40.300 38.000 0.149 0.000 1.242 57 I HN 0.239 nan 8.210 nan 0.000 0.421 58 E N 5.680 125.965 120.200 0.142 0.000 2.343 58 E HA 0.757 5.107 4.350 -0.000 0.000 0.270 58 E C -1.155 175.492 176.600 0.078 0.000 0.895 58 E CA -0.984 55.520 56.400 0.174 0.000 0.767 58 E CB 3.224 32.999 29.700 0.124 0.000 1.248 58 E HN 0.470 nan 8.360 nan 0.000 0.440 59 R N -0.051 120.531 120.500 0.137 0.000 2.826 59 R HA 0.750 5.090 4.340 -0.000 0.000 0.269 59 R C -0.626 175.741 176.300 0.111 0.000 1.031 59 R CA -0.319 55.809 56.100 0.048 0.000 0.900 59 R CB 1.235 31.462 30.300 -0.122 0.000 1.318 59 R HN 0.548 nan 8.270 nan 0.000 0.447 60 A N -0.314 122.546 122.820 0.066 0.000 1.428 60 A HA 0.618 4.938 4.320 -0.000 0.000 0.209 60 A C -1.227 176.389 177.584 0.053 0.000 1.887 60 A CA 0.669 52.756 52.037 0.084 0.000 1.545 60 A CB 0.548 19.585 19.000 0.062 0.000 1.456 60 A HN 0.980 nan 8.150 nan 0.000 0.330 61 A N -0.019 122.809 122.820 0.013 0.000 2.483 61 A HA 0.516 4.836 4.320 -0.000 0.000 0.315 61 A C -1.005 176.566 177.584 -0.021 0.000 1.027 61 A CA 0.229 52.263 52.037 -0.004 0.000 0.996 61 A CB -0.358 18.650 19.000 0.013 0.000 1.288 61 A HN 1.037 nan 8.150 nan 0.000 0.371 62 D N 0.659 121.034 120.400 -0.043 0.000 2.746 62 D HA -0.157 4.483 4.640 -0.000 0.000 0.241 62 D C -0.297 175.979 176.300 -0.042 0.000 1.140 62 D CA 2.293 56.266 54.000 -0.044 0.000 0.707 62 D CB -1.184 39.599 40.800 -0.028 0.000 1.034 62 D HN 1.068 nan 8.370 nan 0.000 0.423 63 N N -1.593 117.071 118.700 -0.060 0.000 2.493 63 N HA 0.509 5.249 4.740 -0.000 0.000 0.279 63 N C -1.269 174.192 175.510 -0.081 0.000 1.082 63 N CA -0.896 52.124 53.050 -0.050 0.000 0.963 63 N CB 1.468 39.941 38.487 -0.024 0.000 1.627 63 N HN 0.180 nan 8.380 nan 0.000 0.499 64 V N -0.571 119.304 119.914 -0.065 0.000 2.488 64 V HA 0.940 5.060 4.120 -0.000 0.000 0.293 64 V C 0.747 176.821 176.094 -0.033 0.000 1.027 64 V CA -0.266 61.985 62.300 -0.080 0.000 0.862 64 V CB 0.838 32.604 31.823 -0.095 0.000 1.008 64 V HN 0.956 nan 8.190 nan 0.000 0.428 65 A N 4.714 127.527 122.820 -0.012 0.000 2.213 65 A HA 0.408 4.728 4.320 -0.000 0.000 0.192 65 A C 1.284 178.882 177.584 0.023 0.000 1.296 65 A CA 1.708 53.759 52.037 0.023 0.000 0.703 65 A CB -0.719 18.314 19.000 0.055 0.000 0.941 65 A HN 2.172 nan 8.150 nan 0.000 0.517 66 V N -0.470 119.466 119.914 0.037 0.000 6.821 66 V HA -0.141 3.979 4.120 -0.000 0.000 0.365 66 V C 0.102 176.230 176.094 0.057 0.000 0.386 66 V CA 0.570 62.892 62.300 0.037 0.000 0.739 66 V CB -3.105 28.729 31.823 0.018 0.000 0.291 66 V HN 0.753 nan 8.190 nan 0.000 1.206 67 T N 1.051 115.653 114.554 0.080 0.000 3.781 67 T HA 0.347 4.697 4.350 -0.000 0.000 0.286 67 T C 0.433 175.241 174.700 0.180 0.000 1.277 67 T CA -0.111 62.068 62.100 0.131 0.000 1.136 67 T CB 0.492 69.461 68.868 0.169 0.000 1.202 67 T HN 0.409 nan 8.240 nan 0.000 0.884 68 V N 4.607 124.604 119.914 0.138 0.000 2.450 68 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 68 V C 0.848 177.097 176.094 0.259 0.000 1.019 68 V CA -0.201 62.178 62.300 0.132 0.000 1.062 68 V CB -0.666 31.209 31.823 0.086 0.000 0.979 68 V HN 0.793 nan 8.190 nan 0.000 0.477 69 H N 2.975 122.069 119.070 0.041 0.000 2.482 69 H HA 0.772 5.328 4.556 -0.000 0.000 0.344 69 H C -0.450 174.900 175.328 0.038 0.000 1.151 69 H CA -0.946 55.124 56.048 0.036 0.000 1.300 69 H CB 1.971 31.755 29.762 0.038 0.000 1.494 69 H HN 0.452 nan 8.280 nan 0.000 0.542 70 V N -0.153 119.854 119.914 0.155 0.000 3.258 70 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 70 V C 0.039 176.169 176.094 0.060 0.000 1.376 70 V CA -0.496 61.860 62.300 0.094 0.000 1.063 70 V CB 1.856 33.718 31.823 0.066 0.000 1.103 70 V HN 0.905 nan 8.190 nan 0.000 0.451 71 A N 0.563 123.409 122.820 0.043 0.000 2.288 71 A HA 0.343 4.662 4.320 -0.000 0.000 0.216 71 A C 0.913 178.502 177.584 0.008 0.000 1.199 71 A CA 0.376 52.428 52.037 0.024 0.000 0.891 71 A CB 0.134 19.148 19.000 0.025 0.000 0.923 71 A HN 0.646 nan 8.150 nan 0.000 0.500 72 K N 0.477 120.880 120.400 0.005 0.000 3.237 72 K HA 0.195 4.515 4.320 -0.000 0.000 0.197 72 K C -2.047 174.553 176.600 0.000 0.000 1.133 72 K CA -1.555 54.728 56.287 -0.007 0.000 0.944 72 K CB 1.179 33.665 32.500 -0.024 0.000 0.952 72 K HN 0.177 nan 8.250 nan 0.000 0.515 73 P HA -0.229 nan 4.420 nan 0.000 0.218 73 P C 1.292 178.594 177.300 0.004 0.000 1.146 73 P CA 1.385 64.490 63.100 0.009 0.000 0.820 73 P CB 0.335 32.039 31.700 0.006 0.000 0.778 74 G N 0.868 109.667 108.800 -0.001 0.000 2.587 74 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 74 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 74 G C 1.766 176.665 174.900 -0.003 0.000 1.240 74 G CA 1.395 46.494 45.100 -0.003 0.000 0.794 74 G HN 0.173 nan 8.290 nan 0.000 0.580 75 V N 1.417 121.326 119.914 -0.007 0.000 2.363 75 V HA -0.268 3.852 4.120 -0.000 0.000 0.254 75 V C 3.233 179.326 176.094 -0.002 0.000 1.074 75 V CA 2.099 64.393 62.300 -0.009 0.000 1.069 75 V CB -0.738 31.074 31.823 -0.020 0.000 0.659 75 V HN 0.463 nan 8.190 nan 0.000 0.455 76 V N -1.675 118.242 119.914 0.005 0.000 2.358 76 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 76 V C 2.118 178.218 176.094 0.011 0.000 1.047 76 V CA 2.004 64.311 62.300 0.013 0.000 1.035 76 V CB -0.797 31.039 31.823 0.023 0.000 0.658 76 V HN 0.448 nan 8.190 nan 0.000 0.452 77 I N 1.407 121.982 120.570 0.008 0.000 2.142 77 I HA 0.249 4.419 4.170 -0.000 0.000 0.240 77 I C 1.459 177.578 176.117 0.004 0.000 1.078 77 I CA 1.546 62.850 61.300 0.007 0.000 1.343 77 I CB -0.970 37.033 38.000 0.005 0.000 1.046 77 I HN 0.695 nan 8.210 nan 0.000 0.405 78 G N 0.960 109.761 108.800 0.002 0.000 2.619 78 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 78 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 78 G C -0.265 174.635 174.900 -0.001 0.000 1.256 78 G CA -0.490 44.610 45.100 0.000 0.000 0.826 78 G HN 0.565 nan 8.290 nan 0.000 0.619 79 R N 0.595 121.094 120.500 -0.001 0.000 2.473 79 R HA 0.427 4.767 4.340 -0.000 0.000 0.315 79 R C 1.538 177.838 176.300 -0.001 0.000 0.972 79 R CA 0.933 57.032 56.100 -0.002 0.000 1.047 79 R CB 0.218 30.517 30.300 -0.002 0.000 0.932 79 R HN 2.646 nan 8.270 nan 0.000 0.411 80 G N 2.312 111.112 108.800 -0.001 0.000 3.548 80 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.224 80 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.224 80 G C 0.638 175.538 174.900 0.000 0.000 1.351 80 G CA 0.192 45.291 45.100 -0.001 0.000 0.905 80 G HN 1.693 nan 8.290 nan 0.000 0.561 81 G N -1.223 107.577 108.800 0.001 0.000 3.829 81 G HA2 0.396 4.355 3.960 -0.000 0.000 0.226 81 G HA3 0.396 4.355 3.960 -0.000 0.000 0.226 81 G C -0.194 174.708 174.900 0.002 0.000 1.243 81 G CA 0.837 45.938 45.100 0.002 0.000 1.211 81 G HN 0.609 nan 8.290 nan 0.000 0.641 82 E N -0.315 119.886 120.200 0.002 0.000 2.569 82 E HA 0.334 4.684 4.350 -0.000 0.000 0.205 82 E C 1.629 178.231 176.600 0.002 0.000 1.006 82 E CA -0.312 56.089 56.400 0.002 0.000 0.985 82 E CB 0.932 30.633 29.700 0.001 0.000 1.060 82 E HN 0.389 nan 8.360 nan 0.000 0.460 83 R N 0.278 120.780 120.500 0.003 0.000 2.191 83 R HA 0.310 4.650 4.340 -0.000 0.000 0.187 83 R C 1.406 177.709 176.300 0.007 0.000 1.078 83 R CA 0.272 56.374 56.100 0.004 0.000 1.139 83 R CB -0.544 29.759 30.300 0.004 0.000 1.120 83 R HN 0.216 nan 8.270 nan 0.000 0.536 84 I N 1.107 121.681 120.570 0.008 0.000 3.294 84 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 84 I C 1.003 177.125 176.117 0.008 0.000 1.328 84 I CA 0.833 62.140 61.300 0.010 0.000 1.375 84 I CB 0.028 38.036 38.000 0.012 0.000 1.045 84 I HN 0.175 nan 8.210 nan 0.000 0.522 85 R N -0.344 120.160 120.500 0.006 0.000 2.316 85 R HA 0.067 4.407 4.340 -0.000 0.000 0.201 85 R C 1.695 177.997 176.300 0.003 0.000 0.888 85 R CA 0.986 57.089 56.100 0.004 0.000 1.041 85 R CB 0.166 30.468 30.300 0.003 0.000 1.115 85 R HN 0.365 nan 8.270 nan 0.000 0.559 86 V N -1.396 118.520 119.914 0.004 0.000 3.608 86 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 86 V C 1.310 177.406 176.094 0.004 0.000 1.245 86 V CA 0.759 63.061 62.300 0.003 0.000 1.138 86 V CB -0.160 31.665 31.823 0.003 0.000 0.841 86 V HN 0.118 nan 8.190 nan 0.000 0.451 87 L N -0.475 120.751 121.223 0.006 0.000 2.253 87 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 87 L C 2.879 179.752 176.870 0.005 0.000 1.078 87 L CA 0.643 55.487 54.840 0.008 0.000 0.805 87 L CB -0.406 41.660 42.059 0.012 0.000 0.963 87 L HN 0.158 nan 8.230 nan 0.000 0.459 88 R N 0.331 120.834 120.500 0.005 0.000 2.120 88 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 88 R C 2.076 178.375 176.300 -0.002 0.000 1.123 88 R CA 1.349 57.450 56.100 0.002 0.000 0.975 88 R CB -0.179 30.122 30.300 0.002 0.000 0.866 88 R HN 0.271 nan 8.270 nan 0.000 0.446 89 E N 1.512 121.712 120.200 -0.000 0.000 2.001 89 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 89 E C 1.694 178.292 176.600 -0.002 0.000 1.002 89 E CA 1.474 57.873 56.400 -0.002 0.000 0.819 89 E CB -0.235 29.464 29.700 -0.001 0.000 0.769 89 E HN 0.061 nan 8.360 nan 0.000 0.454 90 E N 0.555 120.755 120.200 -0.000 0.000 2.055 90 E HA -0.241 4.109 4.350 -0.000 0.000 0.209 90 E C 2.306 178.905 176.600 -0.002 0.000 1.036 90 E CA 1.689 58.090 56.400 0.000 0.000 0.849 90 E CB -0.698 29.004 29.700 0.004 0.000 0.767 90 E HN 0.346 nan 8.360 nan 0.000 0.461 91 L N 0.179 121.401 121.223 -0.002 0.000 1.941 91 L HA -0.299 4.041 4.340 -0.000 0.000 0.224 91 L C 2.665 179.528 176.870 -0.012 0.000 1.081 91 L CA 1.787 56.623 54.840 -0.006 0.000 0.784 91 L CB -0.832 41.224 42.059 -0.006 0.000 0.894 91 L HN 0.152 nan 8.230 nan 0.000 0.436 92 A N -0.390 122.422 122.820 -0.014 0.000 1.948 92 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 92 A C 2.343 179.918 177.584 -0.015 0.000 1.177 92 A CA 2.166 54.192 52.037 -0.018 0.000 0.636 92 A CB -0.686 18.304 19.000 -0.016 0.000 0.815 92 A HN 0.444 nan 8.150 nan 0.000 0.449 93 K N -0.399 119.995 120.400 -0.011 0.000 2.189 93 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 93 K C 1.810 178.404 176.600 -0.010 0.000 1.046 93 K CA 2.015 58.297 56.287 -0.009 0.000 0.928 93 K CB -0.364 32.133 32.500 -0.005 0.000 0.720 93 K HN 0.612 nan 8.250 nan 0.000 0.458 94 L N -1.852 119.364 121.223 -0.011 0.000 2.221 94 L HA 0.161 4.501 4.340 -0.000 0.000 0.202 94 L C 0.445 177.304 176.870 -0.018 0.000 1.074 94 L CA 1.001 55.834 54.840 -0.011 0.000 0.795 94 L CB 0.100 42.153 42.059 -0.009 0.000 0.960 94 L HN -0.194 nan 8.230 nan 0.000 0.458 95 T N 2.005 116.545 114.554 -0.024 0.000 3.250 95 T HA 0.544 4.894 4.350 -0.000 0.000 0.391 95 T C 0.362 175.041 174.700 -0.034 0.000 1.502 95 T CA -0.307 61.773 62.100 -0.033 0.000 1.320 95 T CB 0.335 69.175 68.868 -0.046 0.000 1.102 95 T HN 0.492 nan 8.240 nan 0.000 0.610 96 G N 2.796 111.579 108.800 -0.028 0.000 2.101 96 G HA2 0.303 4.263 3.960 -0.000 0.000 0.262 96 G HA3 0.303 4.263 3.960 -0.000 0.000 0.262 96 G C -0.090 174.791 174.900 -0.032 0.000 1.041 96 G CA 0.484 45.568 45.100 -0.026 0.000 1.002 96 G HN 0.626 nan 8.290 nan 0.000 0.403 97 K N 1.211 121.592 120.400 -0.032 0.000 2.889 97 K HA 0.075 4.395 4.320 -0.000 0.000 0.290 97 K C -0.532 176.048 176.600 -0.033 0.000 1.035 97 K CA -0.948 55.316 56.287 -0.038 0.000 0.776 97 K CB 0.492 32.960 32.500 -0.054 0.000 1.457 97 K HN 0.354 nan 8.250 nan 0.000 0.363 98 N N 2.060 120.738 118.700 -0.036 0.000 2.484 98 N HA 0.013 4.753 4.740 -0.000 0.000 0.295 98 N C -0.574 174.918 175.510 -0.031 0.000 1.240 98 N CA 0.234 53.267 53.050 -0.029 0.000 1.085 98 N CB -0.276 38.193 38.487 -0.031 0.000 1.465 98 N HN 0.366 nan 8.380 nan 0.000 0.496 99 V N 1.393 121.293 119.914 -0.023 0.000 2.174 99 V HA 0.579 4.699 4.120 -0.000 0.000 0.259 99 V C 0.793 176.881 176.094 -0.009 0.000 1.261 99 V CA -1.272 61.016 62.300 -0.020 0.000 1.137 99 V CB -0.327 31.485 31.823 -0.018 0.000 1.290 99 V HN 0.469 nan 8.190 nan 0.000 0.486 100 A N 4.447 127.263 122.820 -0.006 0.000 2.351 100 A HA 0.785 5.105 4.320 -0.000 0.000 0.257 100 A C -0.177 177.414 177.584 0.011 0.000 1.087 100 A CA -0.505 51.534 52.037 0.004 0.000 0.798 100 A CB 1.022 20.027 19.000 0.009 0.000 1.033 100 A HN 1.075 nan 8.150 nan 0.000 0.488 101 L N 2.813 124.046 121.223 0.017 0.000 2.448 101 L HA 0.207 4.547 4.340 -0.000 0.000 0.257 101 L C -0.700 176.189 176.870 0.032 0.000 1.504 101 L CA -0.629 54.226 54.840 0.025 0.000 0.852 101 L CB 0.243 42.314 42.059 0.019 0.000 1.051 101 L HN 0.815 nan 8.230 nan 0.000 0.518 102 N N 0.785 119.510 118.700 0.041 0.000 2.262 102 N HA 0.265 5.005 4.740 -0.000 0.000 0.260 102 N C 0.094 175.636 175.510 0.054 0.000 1.305 102 N CA -0.209 52.866 53.050 0.043 0.000 0.913 102 N CB 0.808 39.325 38.487 0.050 0.000 1.116 102 N HN 0.183 nan 8.380 nan 0.000 0.512 103 V N -0.212 119.730 119.914 0.047 0.000 3.301 103 V HA 0.059 4.179 4.120 -0.000 0.000 0.477 103 V C -0.330 175.777 176.094 0.021 0.000 1.564 103 V CA -0.500 61.831 62.300 0.051 0.000 1.946 103 V CB 0.301 32.144 31.823 0.034 0.000 1.281 103 V HN 0.407 nan 8.190 nan 0.000 0.655 104 Q N 2.676 122.471 119.800 -0.008 0.000 2.388 104 Q HA -0.021 4.319 4.340 -0.000 0.000 0.302 104 Q C 0.658 176.570 176.000 -0.147 0.000 1.149 104 Q CA 0.750 56.473 55.803 -0.133 0.000 1.014 104 Q CB 0.438 28.984 28.738 -0.320 0.000 1.072 104 Q HN 0.760 nan 8.270 nan 0.000 0.395 105 E N 1.927 122.079 120.200 -0.080 0.000 2.442 105 E HA 0.011 4.361 4.350 -0.000 0.000 0.262 105 E C -0.728 175.835 176.600 -0.062 0.000 1.004 105 E CA -0.165 56.208 56.400 -0.045 0.000 0.928 105 E CB 0.759 30.443 29.700 -0.028 0.000 0.937 105 E HN 0.201 nan 8.360 nan 0.000 0.446 106 V N 4.941 124.848 119.914 -0.011 0.000 2.530 106 V HA -0.026 4.094 4.120 -0.000 0.000 0.282 106 V C 0.951 177.044 176.094 -0.000 0.000 1.048 106 V CA -0.329 61.975 62.300 0.006 0.000 0.997 106 V CB 1.251 33.107 31.823 0.056 0.000 0.987 106 V HN 0.753 nan 8.190 nan 0.000 0.477 107 Q N 3.376 123.173 119.800 -0.005 0.000 1.893 107 Q HA 0.010 4.350 4.340 -0.000 0.000 0.752 107 Q C 0.851 176.854 176.000 0.004 0.000 0.969 107 Q CA 0.710 56.511 55.803 -0.005 0.000 0.742 107 Q CB -0.254 28.479 28.738 -0.008 0.000 3.246 107 Q HN 0.798 nan 8.270 nan 0.000 0.230 108 N N 1.063 119.766 118.700 0.004 0.000 2.406 108 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 108 N C -2.186 173.334 175.510 0.016 0.000 1.249 108 N CA -0.817 52.237 53.050 0.007 0.000 0.951 108 N CB 0.679 39.168 38.487 0.003 0.000 1.241 108 N HN 0.120 nan 8.380 nan 0.000 0.485 109 P HA -0.159 nan 4.420 nan 0.000 0.216 109 P C 0.290 177.607 177.300 0.029 0.000 1.150 109 P CA 1.146 64.263 63.100 0.028 0.000 0.843 109 P CB 0.169 31.885 31.700 0.026 0.000 0.787 110 N N -0.905 117.808 118.700 0.022 0.000 2.666 110 N HA -0.062 4.678 4.740 -0.000 0.000 0.194 110 N C 0.815 176.340 175.510 0.025 0.000 1.220 110 N CA 0.806 53.870 53.050 0.022 0.000 0.928 110 N CB -0.294 38.203 38.487 0.015 0.000 0.997 110 N HN 0.304 nan 8.380 nan 0.000 0.447 111 L N -0.702 120.537 121.223 0.026 0.000 3.267 111 L HA 0.187 4.527 4.340 -0.000 0.000 0.289 111 L C 0.122 177.013 176.870 0.036 0.000 1.260 111 L CA -0.088 54.768 54.840 0.027 0.000 1.034 111 L CB 0.677 42.745 42.059 0.014 0.000 1.413 111 L HN -0.150 nan 8.230 nan 0.000 0.594 112 S N -0.383 115.341 115.700 0.041 0.000 2.718 112 S HA 0.549 5.019 4.470 -0.000 0.000 0.294 112 S C 1.050 175.675 174.600 0.042 0.000 1.157 112 S CA 0.041 58.270 58.200 0.048 0.000 1.121 112 S CB 1.380 64.614 63.200 0.055 0.000 1.015 112 S HN 0.279 nan 8.310 nan 0.000 0.479 113 A N 7.224 130.068 122.820 0.040 0.000 1.863 113 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 113 A C -0.671 176.913 177.584 -0.000 0.000 1.233 113 A CA 2.143 54.191 52.037 0.019 0.000 0.655 113 A CB -2.118 16.882 19.000 0.000 0.000 0.839 113 A HN 0.670 nan 8.150 nan 0.000 0.454 114 P HA -0.174 nan 4.420 nan 0.000 0.218 114 P C 1.312 178.620 177.300 0.012 0.000 1.147 114 P CA 1.140 64.235 63.100 -0.009 0.000 0.827 114 P CB -0.101 31.607 31.700 0.015 0.000 0.778 115 L N -1.529 119.715 121.223 0.036 0.000 2.071 115 L HA -0.082 4.258 4.340 -0.000 0.000 0.201 115 L C 2.301 179.198 176.870 0.045 0.000 1.076 115 L CA 1.071 55.944 54.840 0.055 0.000 0.755 115 L CB -1.192 40.901 42.059 0.056 0.000 0.915 115 L HN -0.160 nan 8.230 nan 0.000 0.445 116 V N -0.301 119.634 119.914 0.036 0.000 2.568 116 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 116 V C 2.569 178.679 176.094 0.026 0.000 1.072 116 V CA 1.561 63.881 62.300 0.033 0.000 1.084 116 V CB -1.633 30.211 31.823 0.034 0.000 0.676 116 V HN 0.430 nan 8.190 nan 0.000 0.469 117 A N 0.569 123.395 122.820 0.010 0.000 1.821 117 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 117 A C 2.244 179.818 177.584 -0.016 0.000 1.214 117 A CA 1.870 53.898 52.037 -0.015 0.000 0.608 117 A CB -0.795 18.170 19.000 -0.059 0.000 0.862 117 A HN 0.543 nan 8.150 nan 0.000 0.448 118 Q N -1.036 118.749 119.800 -0.024 0.000 2.217 118 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 118 Q C 2.179 178.218 176.000 0.066 0.000 0.988 118 Q CA 1.853 57.655 55.803 -0.001 0.000 0.878 118 Q CB -0.290 28.485 28.738 0.061 0.000 0.909 118 Q HN 0.547 nan 8.270 nan 0.000 0.424 119 R N 0.386 120.926 120.500 0.067 0.000 2.113 119 R HA -0.177 4.162 4.340 -0.000 0.000 0.244 119 R C 1.884 178.228 176.300 0.073 0.000 1.142 119 R CA 1.750 57.894 56.100 0.072 0.000 0.953 119 R CB -0.419 29.913 30.300 0.053 0.000 0.860 119 R HN 0.173 nan 8.270 nan 0.000 0.438 120 V N -0.071 119.876 119.914 0.054 0.000 2.649 120 V HA 0.032 4.152 4.120 -0.000 0.000 0.248 120 V C 2.255 178.382 176.094 0.054 0.000 1.054 120 V CA 1.292 63.629 62.300 0.062 0.000 1.073 120 V CB -0.536 31.315 31.823 0.047 0.000 0.699 120 V HN 0.492 nan 8.190 nan 0.000 0.463 121 A N 0.307 123.138 122.820 0.019 0.000 1.883 121 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 121 A C 2.097 179.685 177.584 0.007 0.000 1.186 121 A CA 2.112 54.143 52.037 -0.010 0.000 0.624 121 A CB -0.529 18.428 19.000 -0.071 0.000 0.822 121 A HN 0.611 nan 8.150 nan 0.000 0.444 122 E N -0.283 119.943 120.200 0.043 0.000 2.055 122 E HA -0.332 4.018 4.350 -0.000 0.000 0.209 122 E C 2.293 178.896 176.600 0.005 0.000 1.036 122 E CA 1.937 58.370 56.400 0.054 0.000 0.849 122 E CB -0.405 29.356 29.700 0.101 0.000 0.767 122 E HN 0.766 nan 8.360 nan 0.000 0.461 123 Q N 0.304 120.149 119.800 0.075 0.000 2.029 123 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 123 Q C 2.458 178.385 176.000 -0.123 0.000 0.999 123 Q CA 1.917 57.777 55.803 0.094 0.000 0.857 123 Q CB -0.514 28.456 28.738 0.386 0.000 0.926 123 Q HN 0.417 nan 8.270 nan 0.000 0.415 124 I N 1.017 121.587 120.570 -0.001 0.000 2.194 124 I HA -0.283 3.886 4.170 -0.000 0.000 0.246 124 I C 2.065 178.146 176.117 -0.061 0.000 1.093 124 I CA 1.434 62.736 61.300 0.004 0.000 1.355 124 I CB -0.626 37.412 38.000 0.064 0.000 1.046 124 I HN 0.268 nan 8.210 nan 0.000 0.413 125 E N 0.935 121.081 120.200 -0.089 0.000 2.267 125 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 125 E C 1.713 178.209 176.600 -0.174 0.000 0.998 125 E CA 0.870 57.200 56.400 -0.117 0.000 0.830 125 E CB -0.128 29.517 29.700 -0.091 0.000 0.751 125 E HN 0.557 nan 8.360 nan 0.000 0.491 126 R N 0.290 120.606 120.500 -0.306 0.000 2.427 126 R HA 0.207 4.547 4.340 -0.000 0.000 0.262 126 R C -0.318 175.647 176.300 -0.558 0.000 0.943 126 R CA -0.194 55.637 56.100 -0.448 0.000 1.081 126 R CB 0.331 30.255 30.300 -0.627 0.000 1.166 126 R HN -0.065 nan 8.270 nan 0.000 0.534 127 R N 0.022 120.318 120.500 -0.341 0.000 3.332 127 R HA -0.156 4.184 4.340 -0.000 0.000 0.263 127 R C -1.032 175.215 176.300 -0.089 0.000 1.053 127 R CA 0.456 56.468 56.100 -0.146 0.000 0.705 127 R CB -2.266 28.011 30.300 -0.038 0.000 1.166 127 R HN 0.033 nan 8.270 nan 0.000 0.427 128 F N 0.333 120.312 119.950 0.048 0.000 2.380 128 F HA 0.659 5.186 4.527 -0.000 0.000 0.321 128 F C 1.507 177.325 175.800 0.030 0.000 1.103 128 F CA -1.547 56.473 58.000 0.033 0.000 1.067 128 F CB 0.480 39.496 39.000 0.026 0.000 1.265 128 F HN 0.209 nan 8.300 nan 0.000 0.517 129 A N 1.188 124.157 122.820 0.248 0.000 2.531 129 A HA 0.362 4.682 4.320 -0.000 0.000 0.236 129 A C 0.851 178.509 177.584 0.123 0.000 1.062 129 A CA -0.291 51.823 52.037 0.129 0.000 0.760 129 A CB -0.034 19.014 19.000 0.080 0.000 0.995 129 A HN 0.638 nan 8.150 nan 0.000 0.501 130 V N 3.666 123.631 119.914 0.086 0.000 2.251 130 V HA -0.166 3.954 4.120 -0.000 0.000 0.237 130 V C 2.590 178.720 176.094 0.059 0.000 1.040 130 V CA 2.029 64.376 62.300 0.078 0.000 1.005 130 V CB -1.162 30.698 31.823 0.062 0.000 0.645 130 V HN 1.100 nan 8.190 nan 0.000 0.458 131 R N 1.202 121.730 120.500 0.047 0.000 2.159 131 R HA -0.301 4.039 4.340 -0.000 0.000 0.249 131 R C 2.489 178.804 176.300 0.027 0.000 1.136 131 R CA 2.817 58.939 56.100 0.037 0.000 0.951 131 R CB -0.670 29.652 30.300 0.038 0.000 0.876 131 R HN 0.616 nan 8.270 nan 0.000 0.440 132 R N 0.072 120.588 120.500 0.027 0.000 2.103 132 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 132 R C 1.878 178.185 176.300 0.012 0.000 1.142 132 R CA 1.857 57.965 56.100 0.013 0.000 0.960 132 R CB -0.772 29.533 30.300 0.009 0.000 0.858 132 R HN 0.319 nan 8.270 nan 0.000 0.439 133 A N 0.734 123.576 122.820 0.036 0.000 2.255 133 A HA 0.096 4.416 4.320 -0.000 0.000 0.206 133 A C 1.540 179.145 177.584 0.035 0.000 1.193 133 A CA 0.463 52.528 52.037 0.046 0.000 0.794 133 A CB -0.140 18.926 19.000 0.111 0.000 0.794 133 A HN 0.369 nan 8.150 nan 0.000 0.481 134 I N -1.208 119.373 120.570 0.018 0.000 3.341 134 I HA 0.052 4.222 4.170 -0.000 0.000 0.243 134 I C 1.794 177.898 176.117 -0.021 0.000 1.094 134 I CA 0.716 62.015 61.300 -0.001 0.000 1.507 134 I CB -1.552 36.444 38.000 -0.008 0.000 1.441 134 I HN 0.141 nan 8.210 nan 0.000 0.465 135 K N 0.754 121.139 120.400 -0.025 0.000 2.366 135 K HA -0.255 4.065 4.320 -0.000 0.000 0.202 135 K C 1.998 178.583 176.600 -0.025 0.000 1.045 135 K CA 1.475 57.742 56.287 -0.033 0.000 0.934 135 K CB -0.011 32.475 32.500 -0.022 0.000 0.746 135 K HN 0.322 nan 8.250 nan 0.000 0.470 136 Q N 0.061 119.851 119.800 -0.016 0.000 1.984 136 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 136 Q C 2.059 178.053 176.000 -0.010 0.000 0.975 136 Q CA 1.352 57.146 55.803 -0.015 0.000 0.827 136 Q CB -0.150 28.578 28.738 -0.016 0.000 0.894 136 Q HN 0.282 nan 8.270 nan 0.000 0.438 137 A N -0.065 122.753 122.820 -0.003 0.000 1.917 137 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 137 A C 2.250 179.833 177.584 -0.002 0.000 1.182 137 A CA 1.836 53.875 52.037 0.004 0.000 0.633 137 A CB -1.120 17.888 19.000 0.014 0.000 0.819 137 A HN 0.324 nan 8.150 nan 0.000 0.448 138 V N -0.363 119.541 119.914 -0.017 0.000 2.220 138 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 138 V C 2.713 178.798 176.094 -0.014 0.000 1.049 138 V CA 2.537 64.822 62.300 -0.025 0.000 1.003 138 V CB -0.853 30.933 31.823 -0.063 0.000 0.634 138 V HN 0.706 nan 8.190 nan 0.000 0.444 139 Q N 0.587 120.376 119.800 -0.018 0.000 2.012 139 Q HA -0.290 4.050 4.340 -0.000 0.000 0.211 139 Q C 2.318 178.315 176.000 -0.004 0.000 1.009 139 Q CA 2.586 58.382 55.803 -0.011 0.000 0.866 139 Q CB -0.702 28.029 28.738 -0.013 0.000 0.945 139 Q HN 0.499 nan 8.270 nan 0.000 0.414 140 R N -0.792 119.705 120.500 -0.004 0.000 2.228 140 R HA -0.242 4.098 4.340 -0.000 0.000 0.264 140 R C 1.758 178.060 176.300 0.005 0.000 1.179 140 R CA 1.880 57.980 56.100 -0.000 0.000 0.998 140 R CB -0.364 29.937 30.300 0.002 0.000 0.885 140 R HN 0.288 nan 8.270 nan 0.000 0.466 141 V N 0.653 120.572 119.914 0.008 0.000 2.261 141 V HA -0.249 3.871 4.120 -0.000 0.000 0.235 141 V C 2.509 178.611 176.094 0.013 0.000 1.044 141 V CA 1.696 64.005 62.300 0.015 0.000 1.007 141 V CB -0.488 31.350 31.823 0.025 0.000 0.647 141 V HN 0.264 nan 8.190 nan 0.000 0.462 142 M N 0.127 119.736 119.600 0.015 0.000 2.124 142 M HA -0.306 4.174 4.480 -0.000 0.000 0.253 142 M C 2.079 178.383 176.300 0.007 0.000 1.077 142 M CA 2.064 57.373 55.300 0.015 0.000 1.085 142 M CB -1.604 31.005 32.600 0.014 0.000 1.320 142 M HN 0.509 nan 8.290 nan 0.000 0.404 143 E N 0.648 120.850 120.200 0.004 0.000 2.048 143 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 143 E C 1.408 178.008 176.600 -0.000 0.000 1.021 143 E CA 1.818 58.219 56.400 0.001 0.000 0.825 143 E CB -0.405 29.294 29.700 -0.001 0.000 0.756 143 E HN 0.634 nan 8.360 nan 0.000 0.454 144 S N 0.557 116.258 115.700 0.001 0.000 3.033 144 S HA 0.311 4.781 4.470 -0.000 0.000 0.258 144 S C 0.536 175.134 174.600 -0.003 0.000 1.207 144 S CA -0.100 58.100 58.200 -0.001 0.000 1.248 144 S CB -0.429 62.772 63.200 0.001 0.000 0.932 144 S HN 0.447 nan 8.310 nan 0.000 0.472 145 G N -0.137 108.661 108.800 -0.004 0.000 3.284 145 G HA2 0.386 4.346 3.960 -0.000 0.000 0.665 145 G HA3 0.386 4.346 3.960 -0.000 0.000 0.665 145 G C -0.228 174.665 174.900 -0.011 0.000 0.894 145 G CA -0.416 44.679 45.100 -0.010 0.000 0.838 145 G HN 1.833 nan 8.290 nan 0.000 0.501 146 A N 2.731 125.544 122.820 -0.012 0.000 2.567 146 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 146 A C 0.489 178.070 177.584 -0.005 0.000 1.048 146 A CA 0.244 52.274 52.037 -0.012 0.000 0.661 146 A CB 0.881 19.893 19.000 0.021 0.000 1.288 146 A HN 0.744 nan 8.150 nan 0.000 0.424 147 K N -0.118 120.275 120.400 -0.012 0.000 2.335 147 K HA 0.350 4.670 4.320 -0.000 0.000 0.195 147 K C 0.738 177.495 176.600 0.261 0.000 1.058 147 K CA 1.216 57.539 56.287 0.060 0.000 0.988 147 K CB 0.971 33.364 32.500 -0.178 0.000 0.880 147 K HN 1.319 nan 8.250 nan 0.000 0.513 148 G N 0.202 109.173 108.800 0.285 0.000 2.755 148 G HA2 0.602 4.562 3.960 -0.000 0.000 0.297 148 G HA3 0.602 4.562 3.960 -0.000 0.000 0.297 148 G C -1.800 173.217 174.900 0.194 0.000 1.441 148 G CA -0.292 44.965 45.100 0.261 0.000 0.964 148 G HN 0.132 nan 8.290 nan 0.000 0.540 149 A N 1.299 124.182 122.820 0.105 0.000 2.427 149 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 149 A C -0.806 176.778 177.584 -0.000 0.000 1.036 149 A CA -0.735 51.348 52.037 0.077 0.000 0.701 149 A CB 2.107 21.133 19.000 0.042 0.000 1.250 149 A HN 0.813 nan 8.150 nan 0.000 0.412 150 K N 2.065 122.475 120.400 0.017 0.000 2.553 150 K HA 0.634 4.954 4.320 -0.000 0.000 0.250 150 K C -1.994 174.529 176.600 -0.129 0.000 0.953 150 K CA -0.389 55.803 56.287 -0.159 0.000 0.800 150 K CB 2.145 34.479 32.500 -0.276 0.000 1.243 150 K HN 0.497 nan 8.250 nan 0.000 0.435 151 V N 5.692 125.491 119.914 -0.191 0.000 2.540 151 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 151 V C -0.440 175.577 176.094 -0.128 0.000 1.035 151 V CA -0.777 61.466 62.300 -0.095 0.000 0.873 151 V CB 1.737 33.533 31.823 -0.044 0.000 0.992 151 V HN 0.694 nan 8.190 nan 0.000 0.428 152 I N 4.282 124.829 120.570 -0.038 0.000 2.465 152 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 152 I C -0.739 175.422 176.117 0.073 0.000 1.014 152 I CA -0.827 60.485 61.300 0.021 0.000 1.093 152 I CB 2.300 40.331 38.000 0.051 0.000 1.267 152 I HN 0.267 nan 8.210 nan 0.000 0.431 153 V N 6.346 126.309 119.914 0.080 0.000 2.275 153 V HA 0.095 4.215 4.120 -0.000 0.000 0.272 153 V C 0.866 177.017 176.094 0.096 0.000 1.028 153 V CA -0.160 62.192 62.300 0.087 0.000 0.810 153 V CB 0.782 32.649 31.823 0.073 0.000 1.043 153 V HN 1.100 nan 8.190 nan 0.000 0.453 154 S N 4.788 120.555 115.700 0.112 0.000 1.933 154 S HA -0.155 4.315 4.470 -0.000 0.000 0.528 154 S C 0.830 175.480 174.600 0.085 0.000 0.921 154 S CA 1.233 59.498 58.200 0.107 0.000 3.303 154 S CB -0.791 62.484 63.200 0.125 0.000 2.305 154 S HN 1.768 nan 8.310 nan 0.000 0.544 155 G N -1.808 107.042 108.800 0.082 0.000 2.655 155 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 155 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 155 G C -0.275 174.667 174.900 0.069 0.000 1.485 155 G CA -0.379 44.759 45.100 0.064 0.000 0.869 155 G HN 0.586 nan 8.290 nan 0.000 0.540 156 R N -0.193 120.329 120.500 0.036 0.000 3.054 156 R HA -0.116 4.224 4.340 -0.000 0.000 0.493 156 R C 0.674 176.922 176.300 -0.088 0.000 0.840 156 R CA 0.076 56.179 56.100 0.004 0.000 1.153 156 R CB -1.808 28.553 30.300 0.101 0.000 1.948 156 R HN 0.683 nan 8.270 nan 0.000 0.451 157 I N 1.156 121.701 120.570 -0.042 0.000 3.017 157 I HA -0.160 4.010 4.170 -0.000 0.000 0.310 157 I C 1.718 177.747 176.117 -0.147 0.000 1.220 157 I CA 2.022 63.290 61.300 -0.054 0.000 1.450 157 I CB 0.193 38.188 38.000 -0.008 0.000 1.317 157 I HN 0.488 nan 8.210 nan 0.000 0.570 158 G N 4.485 113.202 108.800 -0.138 0.000 2.296 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.282 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.282 158 G C 0.984 175.679 174.900 -0.341 0.000 1.014 158 G CA 0.720 45.722 45.100 -0.163 0.000 0.812 158 G HN 1.829 nan 8.290 nan 0.000 0.508 159 G N -1.771 106.577 108.800 -0.754 0.000 2.283 159 G HA2 0.150 4.110 3.960 -0.000 0.000 0.280 159 G HA3 0.150 4.110 3.960 -0.000 0.000 0.280 159 G C 0.671 175.304 174.900 -0.445 0.000 1.029 159 G CA 1.155 45.594 45.100 -1.102 0.000 0.840 159 G HN 2.254 nan 8.290 nan 0.000 0.505 160 A N -0.939 121.710 122.820 -0.285 0.000 2.304 160 A HA 0.755 5.074 4.320 -0.000 0.000 0.271 160 A C 1.128 178.658 177.584 -0.091 0.000 1.091 160 A CA 0.807 52.760 52.037 -0.139 0.000 0.812 160 A CB 0.647 19.591 19.000 -0.093 0.000 1.056 160 A HN 0.603 nan 8.150 nan 0.000 0.489 161 E N 0.054 120.224 120.200 -0.050 0.000 2.072 161 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 161 E C 0.608 177.200 176.600 -0.013 0.000 0.982 161 E CA 0.902 57.289 56.400 -0.022 0.000 0.803 161 E CB 0.047 29.739 29.700 -0.013 0.000 0.755 161 E HN 0.637 nan 8.360 nan 0.000 0.453 162 Q N 0.982 120.772 119.800 -0.017 0.000 2.369 162 Q HA 0.277 4.617 4.340 -0.000 0.000 0.247 162 Q C -1.354 174.640 176.000 -0.009 0.000 1.083 162 Q CA -0.062 55.735 55.803 -0.010 0.000 0.905 162 Q CB 0.898 29.629 28.738 -0.011 0.000 1.305 162 Q HN 0.283 nan 8.270 nan 0.000 0.465 163 A N 5.715 128.536 122.820 0.002 0.000 2.484 163 A HA 0.439 4.759 4.320 -0.000 0.000 0.268 163 A C -0.367 177.225 177.584 0.012 0.000 1.114 163 A CA -0.104 51.940 52.037 0.011 0.000 0.780 163 A CB 0.100 19.114 19.000 0.025 0.000 1.061 163 A HN 0.818 nan 8.150 nan 0.000 0.505 164 R N 1.088 121.596 120.500 0.014 0.000 2.888 164 R HA 0.659 4.999 4.340 -0.000 0.000 0.266 164 R C -0.232 176.089 176.300 0.034 0.000 1.020 164 R CA -0.727 55.384 56.100 0.017 0.000 0.963 164 R CB 1.527 31.833 30.300 0.011 0.000 1.197 164 R HN 0.576 nan 8.270 nan 0.000 0.481 165 T N 0.221 114.799 114.554 0.039 0.000 2.918 165 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 165 T C -0.907 173.843 174.700 0.084 0.000 1.001 165 T CA -0.264 61.875 62.100 0.064 0.000 1.041 165 T CB 0.921 69.828 68.868 0.064 0.000 1.028 165 T HN 0.411 nan 8.240 nan 0.000 0.511 166 E N 2.453 122.719 120.200 0.110 0.000 2.325 166 E HA 0.334 4.684 4.350 -0.000 0.000 0.248 166 E C -1.788 174.917 176.600 0.176 0.000 0.912 166 E CA -0.539 55.937 56.400 0.127 0.000 0.782 166 E CB 0.442 30.193 29.700 0.085 0.000 1.264 166 E HN 0.587 nan 8.360 nan 0.000 0.417 167 W N 3.806 125.098 121.300 -0.013 0.000 2.359 167 W HA 0.712 5.372 4.660 -0.000 0.000 0.344 167 W C -0.837 175.667 176.519 -0.024 0.000 1.170 167 W CA -0.281 57.046 57.345 -0.030 0.000 1.296 167 W CB 1.304 30.744 29.460 -0.034 0.000 1.197 167 W HN 0.552 nan 8.180 nan 0.000 0.618 168 A N 3.389 125.798 122.820 -0.686 0.000 2.401 168 A HA 0.615 4.935 4.320 -0.000 0.000 0.313 168 A C -1.499 175.626 177.584 -0.766 0.000 1.013 168 A CA -0.058 51.603 52.037 -0.627 0.000 1.034 168 A CB -0.372 18.488 19.000 -0.233 0.000 1.324 168 A HN 1.427 nan 8.150 nan 0.000 0.366 169 A N 1.608 123.900 122.820 -0.879 0.000 2.524 169 A HA 1.033 5.353 4.320 -0.000 0.000 0.286 169 A C -0.567 176.841 177.584 -0.294 0.000 1.203 169 A CA -0.305 51.400 52.037 -0.554 0.000 0.736 169 A CB 1.781 20.408 19.000 -0.622 0.000 1.322 169 A HN 1.677 nan 8.150 nan 0.000 0.424 170 Q N -0.818 118.889 119.800 -0.154 0.000 2.574 170 Q HA 0.472 4.812 4.340 -0.000 0.000 0.265 170 Q C -0.086 175.913 176.000 -0.002 0.000 0.975 170 Q CA 0.313 56.080 55.803 -0.061 0.000 0.923 170 Q CB 1.401 30.111 28.738 -0.047 0.000 1.518 170 Q HN 2.817 nan 8.270 nan 0.000 0.401 171 G N 2.561 111.377 108.800 0.027 0.000 2.512 171 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 171 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 171 G C -0.994 173.951 174.900 0.075 0.000 1.246 171 G CA -0.137 45.006 45.100 0.071 0.000 0.919 171 G HN 0.629 nan 8.290 nan 0.000 0.577 172 R N -1.041 119.535 120.500 0.127 0.000 2.668 172 R HA 0.628 4.968 4.340 -0.000 0.000 0.279 172 R C -0.395 175.860 176.300 -0.074 0.000 0.976 172 R CA -0.378 55.732 56.100 0.016 0.000 0.978 172 R CB 1.976 32.260 30.300 -0.027 0.000 1.133 172 R HN 0.605 nan 8.270 nan 0.000 0.484 173 V N 1.994 121.822 119.914 -0.143 0.000 3.028 173 V HA 0.101 4.221 4.120 -0.000 0.000 0.418 173 V C -2.191 173.851 176.094 -0.086 0.000 1.433 173 V CA -0.800 61.449 62.300 -0.086 0.000 1.543 173 V CB 1.012 32.888 31.823 0.089 0.000 1.329 173 V HN 0.751 nan 8.190 nan 0.000 0.646 174 P HA 0.032 nan 4.420 nan 0.000 0.248 174 P C 0.780 178.089 177.300 0.015 0.000 1.550 174 P CA 0.151 63.198 63.100 -0.089 0.000 1.252 174 P CB 0.421 32.022 31.700 -0.166 0.000 1.869 175 L N 0.881 122.177 121.223 0.122 0.000 2.642 175 L HA -0.101 4.239 4.340 -0.000 0.000 0.236 175 L C 1.924 178.870 176.870 0.126 0.000 1.169 175 L CA 1.527 56.447 54.840 0.133 0.000 0.851 175 L CB -1.447 40.702 42.059 0.149 0.000 0.968 175 L HN 0.330 nan 8.230 nan 0.000 0.453 176 H N -2.148 116.979 119.070 0.095 0.000 2.562 176 H HA 0.161 4.716 4.556 -0.000 0.000 0.267 176 H C 0.640 176.064 175.328 0.159 0.000 0.959 176 H CA 0.159 56.287 56.048 0.133 0.000 1.204 176 H CB 0.220 30.020 29.762 0.063 0.000 1.430 176 H HN 0.142 nan 8.280 nan 0.000 0.545 177 T N 1.385 116.047 114.554 0.180 0.000 2.909 177 T HA 0.082 4.432 4.350 -0.000 0.000 0.289 177 T C 1.092 175.815 174.700 0.038 0.000 1.005 177 T CA -0.464 61.695 62.100 0.098 0.000 1.084 177 T CB 1.349 70.249 68.868 0.052 0.000 0.975 177 T HN 0.075 nan 8.240 nan 0.000 0.509 178 L N 1.873 123.078 121.223 -0.031 0.000 2.354 178 L HA 0.137 4.477 4.340 -0.000 0.000 0.212 178 L C 2.083 178.904 176.870 -0.082 0.000 1.091 178 L CA 1.212 55.959 54.840 -0.155 0.000 0.828 178 L CB -0.755 41.170 42.059 -0.223 0.000 0.973 178 L HN 0.689 nan 8.230 nan 0.000 0.461 179 R N -0.139 120.352 120.500 -0.015 0.000 2.788 179 R HA 0.362 4.702 4.340 -0.000 0.000 0.264 179 R C 1.215 177.573 176.300 0.096 0.000 1.267 179 R CA 0.637 56.749 56.100 0.020 0.000 1.213 179 R CB -0.180 30.136 30.300 0.026 0.000 1.256 179 R HN 0.070 nan 8.270 nan 0.000 0.556 180 A N 1.357 124.250 122.820 0.122 0.000 1.909 180 A HA 0.046 4.366 4.320 -0.000 0.000 0.209 180 A C 0.380 178.175 177.584 0.352 0.000 1.247 180 A CA 0.410 52.637 52.037 0.317 0.000 0.660 180 A CB -0.100 18.998 19.000 0.163 0.000 0.910 180 A HN 0.624 nan 8.150 nan 0.000 0.465 181 N N -1.144 117.656 118.700 0.168 0.000 3.107 181 N HA -0.138 4.602 4.740 -0.000 0.000 0.284 181 N C -1.001 174.633 175.510 0.207 0.000 1.807 181 N CA 0.888 54.006 53.050 0.114 0.000 1.776 181 N CB -1.130 37.391 38.487 0.055 0.000 0.810 181 N HN 0.479 nan 8.380 nan 0.000 0.519 182 I N 1.191 121.850 120.570 0.149 0.000 2.571 182 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 182 I C -0.438 175.743 176.117 0.106 0.000 1.134 182 I CA -0.978 60.429 61.300 0.180 0.000 1.052 182 I CB 1.621 39.743 38.000 0.203 0.000 1.237 182 I HN 0.465 nan 8.210 nan 0.000 0.435 183 D N 5.173 125.634 120.400 0.102 0.000 2.450 183 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 183 D C -1.218 175.136 176.300 0.089 0.000 1.162 183 D CA 0.748 54.800 54.000 0.087 0.000 0.879 183 D CB 0.553 41.395 40.800 0.071 0.000 1.163 183 D HN 0.371 nan 8.370 nan 0.000 0.472 184 Y N 2.764 123.043 120.300 -0.035 0.000 2.335 184 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 184 Y C -0.074 175.847 175.900 0.034 0.000 0.977 184 Y CA -0.591 57.459 58.100 -0.083 0.000 1.114 184 Y CB 1.494 39.898 38.460 -0.093 0.000 1.182 184 Y HN 0.340 nan 8.280 nan 0.000 0.463 185 G N 4.837 113.294 108.800 -0.572 0.000 2.519 185 G HA2 0.555 4.515 3.960 -0.000 0.000 0.307 185 G HA3 0.555 4.515 3.960 -0.000 0.000 0.307 185 G C -2.480 172.180 174.900 -0.400 0.000 1.266 185 G CA -0.699 44.186 45.100 -0.357 0.000 0.970 185 G HN 0.564 nan 8.290 nan 0.000 0.481 186 F N 1.331 121.086 119.950 -0.326 0.000 2.607 186 F HA 0.757 5.284 4.527 -0.000 0.000 0.322 186 F C -0.271 175.465 175.800 -0.107 0.000 1.176 186 F CA -0.823 57.049 58.000 -0.213 0.000 0.977 186 F CB 1.462 40.364 39.000 -0.164 0.000 1.242 186 F HN 0.837 nan 8.300 nan 0.000 0.465 187 A N 5.242 127.544 122.820 -0.863 0.000 2.470 187 A HA 0.929 5.249 4.320 -0.000 0.000 0.271 187 A C -1.832 175.252 177.584 -0.833 0.000 1.269 187 A CA -0.685 50.889 52.037 -0.771 0.000 0.828 187 A CB 1.328 20.107 19.000 -0.368 0.000 1.374 187 A HN 0.695 nan 8.150 nan 0.000 0.454 188 L N -2.522 118.423 121.223 -0.462 0.000 2.242 188 L HA 0.751 5.091 4.340 -0.000 0.000 0.261 188 L C 1.271 178.055 176.870 -0.143 0.000 1.052 188 L CA 0.379 55.056 54.840 -0.270 0.000 0.972 188 L CB 1.224 43.157 42.059 -0.211 0.000 1.562 188 L HN 0.886 nan 8.230 nan 0.000 0.509 189 A N -0.812 121.956 122.820 -0.087 0.000 1.988 189 A HA 0.184 4.504 4.320 -0.000 0.000 0.198 189 A C 0.724 178.244 177.584 -0.106 0.000 1.507 189 A CA 0.268 52.264 52.037 -0.067 0.000 0.901 189 A CB 0.148 19.139 19.000 -0.015 0.000 1.007 189 A HN 0.698 nan 8.150 nan 0.000 0.502 190 R N 0.941 121.377 120.500 -0.106 0.000 3.610 190 R HA -0.163 4.177 4.340 -0.000 0.000 0.274 190 R C 0.103 176.294 176.300 -0.181 0.000 1.123 190 R CA 0.888 56.916 56.100 -0.120 0.000 0.747 190 R CB -3.057 27.184 30.300 -0.099 0.000 1.149 190 R HN 0.745 nan 8.270 nan 0.000 0.471 191 T N -3.229 111.153 114.554 -0.288 0.000 2.849 191 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 191 T C 1.893 176.275 174.700 -0.530 0.000 1.004 191 T CA -0.132 61.665 62.100 -0.505 0.000 1.021 191 T CB 1.651 69.944 68.868 -0.958 0.000 1.013 191 T HN 0.259 nan 8.240 nan 0.000 0.527 192 T N -0.475 113.782 114.554 -0.495 0.000 2.746 192 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 192 T C 1.775 176.351 174.700 -0.206 0.000 1.039 192 T CA 1.641 63.578 62.100 -0.270 0.000 1.142 192 T CB -1.101 67.688 68.868 -0.131 0.000 0.866 192 T HN 0.846 nan 8.240 nan 0.000 0.444 193 Y N 2.251 122.547 120.300 -0.008 0.000 2.274 193 Y HA 0.437 4.987 4.550 -0.000 0.000 0.290 193 Y C 1.476 177.376 175.900 -0.000 0.000 1.145 193 Y CA -0.201 57.897 58.100 -0.003 0.000 1.203 193 Y CB -0.970 37.489 38.460 -0.002 0.000 0.984 193 Y HN 0.569 nan 8.280 nan 0.000 0.533 194 G N -0.677 108.116 108.800 -0.011 0.000 2.498 194 G HA2 0.417 4.377 3.960 -0.000 0.000 0.181 194 G HA3 0.417 4.377 3.960 -0.000 0.000 0.181 194 G C -1.651 173.232 174.900 -0.028 0.000 1.169 194 G CA -0.235 44.891 45.100 0.044 0.000 0.992 194 G HN 0.129 nan 8.290 nan 0.000 0.490 195 V N 0.553 120.497 119.914 0.050 0.000 3.141 195 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 195 V C -0.411 175.737 176.094 0.091 0.000 1.157 195 V CA -0.738 61.581 62.300 0.032 0.000 1.041 195 V CB 1.876 33.715 31.823 0.027 0.000 1.071 195 V HN 0.732 nan 8.190 nan 0.000 0.441 196 L N 0.372 121.641 121.223 0.076 0.000 2.205 196 L HA 0.964 5.304 4.340 -0.000 0.000 0.242 196 L C 0.031 176.970 176.870 0.114 0.000 1.115 196 L CA -0.251 54.650 54.840 0.102 0.000 0.987 196 L CB 1.902 44.023 42.059 0.102 0.000 1.568 196 L HN 0.925 nan 8.230 nan 0.000 0.450 197 G N 0.330 109.217 108.800 0.145 0.000 2.552 197 G HA2 0.550 4.510 3.960 -0.000 0.000 0.288 197 G HA3 0.550 4.510 3.960 -0.000 0.000 0.288 197 G C -1.227 173.816 174.900 0.238 0.000 1.358 197 G CA -0.284 44.977 45.100 0.269 0.000 1.305 197 G HN 0.357 nan 8.290 nan 0.000 0.602 198 V N -0.415 119.595 119.914 0.160 0.000 2.716 198 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 198 V C -0.170 176.060 176.094 0.227 0.000 1.053 198 V CA -1.143 61.236 62.300 0.132 0.000 0.984 198 V CB 1.709 33.542 31.823 0.017 0.000 1.021 198 V HN 0.646 nan 8.190 nan 0.000 0.467 199 K N 1.923 122.425 120.400 0.169 0.000 2.565 199 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 199 K C -0.963 175.774 176.600 0.228 0.000 0.958 199 K CA -0.388 56.017 56.287 0.196 0.000 0.806 199 K CB 2.315 35.058 32.500 0.405 0.000 1.194 199 K HN 1.048 nan 8.250 nan 0.000 0.434 200 A N 2.812 125.718 122.820 0.144 0.000 2.330 200 A HA 0.669 4.989 4.320 -0.000 0.000 0.327 200 A C -1.508 176.305 177.584 0.383 0.000 1.155 200 A CA -0.502 51.662 52.037 0.213 0.000 0.803 200 A CB 0.419 19.455 19.000 0.059 0.000 1.208 200 A HN 0.590 nan 8.150 nan 0.000 0.477 201 Y N 2.059 122.391 120.300 0.053 0.000 2.363 201 Y HA 0.465 5.015 4.550 -0.000 0.000 0.325 201 Y C -0.290 175.671 175.900 0.101 0.000 0.984 201 Y CA -1.130 57.037 58.100 0.111 0.000 1.248 201 Y CB 1.271 39.796 38.460 0.109 0.000 1.116 201 Y HN 0.501 nan 8.280 nan 0.000 0.470 202 I N 4.791 125.494 120.570 0.221 0.000 2.371 202 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 202 I C -0.553 175.703 176.117 0.232 0.000 1.031 202 I CA -0.725 60.684 61.300 0.182 0.000 1.180 202 I CB 0.647 38.713 38.000 0.110 0.000 1.336 202 I HN 0.312 nan 8.210 nan 0.000 0.467 203 F N 6.682 126.680 119.950 0.080 0.000 2.389 203 F HA 0.443 4.970 4.527 -0.000 0.000 0.337 203 F C 0.180 176.006 175.800 0.044 0.000 1.112 203 F CA -0.114 57.925 58.000 0.065 0.000 1.192 203 F CB 0.950 39.993 39.000 0.072 0.000 1.185 203 F HN 0.338 nan 8.300 nan 0.000 0.552 204 L N 2.728 123.568 121.223 -0.639 0.000 2.688 204 L HA 0.483 4.823 4.340 -0.000 0.000 0.216 204 L C 0.950 177.408 176.870 -0.687 0.000 1.036 204 L CA 0.506 55.025 54.840 -0.534 0.000 0.906 204 L CB 0.095 42.029 42.059 -0.208 0.000 1.501 204 L HN 0.791 nan 8.230 nan 0.000 0.489 205 G N -1.109 107.256 108.800 -0.725 0.000 2.791 205 G HA2 0.532 4.492 3.960 -0.000 0.000 0.158 205 G HA3 0.532 4.492 3.960 -0.000 0.000 0.158 205 G C -1.209 173.613 174.900 -0.131 0.000 1.193 205 G CA -0.124 44.736 45.100 -0.401 0.000 1.032 205 G HN 0.008 nan 8.290 nan 0.000 0.557 206 E N -2.617 117.569 120.200 -0.024 0.000 1.793 206 E HA 0.390 4.740 4.350 -0.000 0.000 0.166 206 E C 0.873 177.487 176.600 0.024 0.000 1.568 206 E CA -0.198 56.236 56.400 0.057 0.000 0.994 206 E CB 1.181 30.939 29.700 0.096 0.000 1.898 206 E HN 0.554 nan 8.360 nan 0.000 0.595 207 V N -1.085 118.846 119.914 0.028 0.000 1.608 207 V HA -0.430 3.690 4.120 -0.000 0.000 0.022 207 V C 0.582 176.677 176.094 0.003 0.000 0.528 207 V CA 2.394 64.702 62.300 0.014 0.000 1.537 207 V CB -2.579 29.248 31.823 0.008 0.000 1.774 207 V HN 0.631 nan 8.190 nan 0.000 0.737 208 I N 0.000 120.569 120.570 -0.001 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494