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 150l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEILRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.147 176.300 -0.254 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.207 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.325 0.000 1.302 2 N N 2.262 120.871 118.700 -0.152 0.000 2.444 2 N HA 0.308 5.048 4.740 -0.000 0.000 0.255 2 N C 0.894 176.268 175.510 -0.227 0.000 1.255 2 N CA -0.277 52.700 53.050 -0.122 0.000 0.933 2 N CB 0.719 39.190 38.487 -0.027 0.000 1.143 2 N HN 0.833 nan 8.380 nan 0.000 0.453 3 I N -2.185 118.284 120.570 -0.168 0.000 2.185 3 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 3 I C 2.001 178.005 176.117 -0.188 0.000 1.088 3 I CA 1.439 62.621 61.300 -0.196 0.000 1.347 3 I CB -0.535 37.468 38.000 0.005 0.000 1.041 3 I HN 0.517 nan 8.210 nan 0.000 0.415 4 F N 2.009 121.772 119.950 -0.311 0.000 2.216 4 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 4 F C 2.216 177.673 175.800 -0.573 0.000 1.085 4 F CA 1.821 59.346 58.000 -0.791 0.000 1.326 4 F CB -0.200 38.453 39.000 -0.577 0.000 1.027 4 F HN 0.057 nan 8.300 nan 0.000 0.497 5 E N 0.711 120.696 120.200 -0.359 0.000 2.107 5 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 5 E C 2.225 178.541 176.600 -0.474 0.000 0.982 5 E CA 1.422 57.578 56.400 -0.407 0.000 0.809 5 E CB -0.277 29.289 29.700 -0.224 0.000 0.756 5 E HN 0.524 nan 8.360 nan 0.000 0.459 6 I N -0.073 120.147 120.570 -0.585 0.000 2.142 6 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 6 I C 1.878 177.666 176.117 -0.548 0.000 1.078 6 I CA 0.916 61.752 61.300 -0.773 0.000 1.343 6 I CB -0.113 37.140 38.000 -1.245 0.000 1.046 6 I HN 0.124 nan 8.210 nan 0.000 0.405 7 L N 0.217 121.126 121.223 -0.524 0.000 2.201 7 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 7 L C 2.607 179.250 176.870 -0.378 0.000 1.105 7 L CA 1.226 55.836 54.840 -0.383 0.000 0.775 7 L CB -0.569 41.304 42.059 -0.311 0.000 0.913 7 L HN 0.141 nan 8.230 nan 0.000 0.440 8 R N 0.421 120.568 120.500 -0.588 0.000 2.096 8 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 8 R C 2.297 178.426 176.300 -0.285 0.000 1.139 8 R CA 1.940 57.711 56.100 -0.547 0.000 0.952 8 R CB -0.368 29.494 30.300 -0.730 0.000 0.854 8 R HN 0.301 nan 8.270 nan 0.000 0.436 9 I N 0.642 121.080 120.570 -0.220 0.000 2.226 9 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 9 I C 1.722 177.826 176.117 -0.022 0.000 1.100 9 I CA 1.298 62.546 61.300 -0.087 0.000 1.374 9 I CB -0.202 37.803 38.000 0.010 0.000 1.057 9 I HN 0.209 nan 8.210 nan 0.000 0.413 10 D N 0.109 120.513 120.400 0.006 0.000 2.110 10 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 10 D C 2.225 178.558 176.300 0.054 0.000 0.975 10 D CA 0.978 55.018 54.000 0.067 0.000 0.839 10 D CB -0.077 40.801 40.800 0.130 0.000 0.996 10 D HN 0.143 nan 8.370 nan 0.000 0.464 11 E N 0.122 120.347 120.200 0.041 0.000 2.076 11 E HA 0.162 4.512 4.350 -0.000 0.000 0.190 11 E C 0.972 177.598 176.600 0.042 0.000 0.979 11 E CA 0.788 57.244 56.400 0.094 0.000 0.807 11 E CB 0.066 29.866 29.700 0.166 0.000 0.761 11 E HN 0.263 nan 8.360 nan 0.000 0.454 12 G N 0.710 109.492 108.800 -0.030 0.000 2.675 12 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 12 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 12 G C -1.307 173.556 174.900 -0.061 0.000 1.215 12 G CA -0.237 44.827 45.100 -0.061 0.000 0.777 12 G HN 0.152 nan 8.290 nan 0.000 0.638 13 L N 1.428 122.599 121.223 -0.088 0.000 2.333 13 L HA 0.915 5.255 4.340 -0.000 0.000 0.280 13 L C 0.153 177.007 176.870 -0.027 0.000 1.004 13 L CA -0.926 53.884 54.840 -0.051 0.000 0.820 13 L CB 1.382 43.380 42.059 -0.101 0.000 1.247 13 L HN 0.686 nan 8.230 nan 0.000 0.416 14 R N 5.916 126.441 120.500 0.041 0.000 2.439 14 R HA 0.425 4.765 4.340 -0.000 0.000 0.310 14 R C -0.169 176.209 176.300 0.130 0.000 0.955 14 R CA -0.618 55.499 56.100 0.029 0.000 0.853 14 R CB 1.633 31.846 30.300 -0.145 0.000 1.171 14 R HN 0.760 nan 8.270 nan 0.000 0.449 15 L N 1.520 122.795 121.223 0.087 0.000 2.611 15 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 15 L C 0.192 177.128 176.870 0.110 0.000 1.137 15 L CA 0.601 55.499 54.840 0.098 0.000 0.901 15 L CB -0.055 42.043 42.059 0.065 0.000 1.098 15 L HN 0.315 nan 8.230 nan 0.000 0.456 16 K N 0.450 120.937 120.400 0.146 0.000 2.427 16 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 16 K C -0.411 176.356 176.600 0.278 0.000 0.931 16 K CA -0.681 55.702 56.287 0.160 0.000 0.793 16 K CB 2.608 35.178 32.500 0.116 0.000 1.211 16 K HN -0.099 nan 8.250 nan 0.000 0.426 17 I N 4.888 125.585 120.570 0.212 0.000 2.906 17 I HA -0.140 4.030 4.170 -0.000 0.000 0.301 17 I C -0.187 176.139 176.117 0.349 0.000 1.221 17 I CA 0.736 62.170 61.300 0.222 0.000 1.435 17 I CB -0.336 37.726 38.000 0.104 0.000 1.345 17 I HN 0.571 nan 8.210 nan 0.000 0.558 18 Y N 4.882 125.308 120.300 0.210 0.000 2.715 18 Y HA 0.627 5.177 4.550 -0.000 0.000 0.331 18 Y C -1.122 174.848 175.900 0.118 0.000 1.197 18 Y CA -1.679 56.518 58.100 0.162 0.000 1.079 18 Y CB 0.858 39.374 38.460 0.093 0.000 1.298 18 Y HN 0.224 nan 8.280 nan 0.000 0.477 19 K N 2.211 122.677 120.400 0.110 0.000 2.213 19 K HA 0.216 4.536 4.320 -0.000 0.000 0.270 19 K C -0.906 175.703 176.600 0.014 0.000 1.002 19 K CA -0.736 55.473 56.287 -0.129 0.000 0.868 19 K CB 1.295 33.666 32.500 -0.215 0.000 1.093 19 K HN 0.849 nan 8.250 nan 0.000 0.454 20 D N 0.971 121.322 120.400 -0.081 0.000 2.348 20 D HA -0.062 4.578 4.640 -0.000 0.000 0.272 20 D C 1.185 177.489 176.300 0.007 0.000 1.237 20 D CA -0.074 53.954 54.000 0.046 0.000 1.042 20 D CB -0.200 40.616 40.800 0.028 0.000 1.117 20 D HN 0.520 nan 8.370 nan 0.000 0.548 21 T N -2.764 111.802 114.554 0.021 0.000 2.833 21 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 21 T C 1.118 175.755 174.700 -0.105 0.000 1.054 21 T CA 1.171 63.261 62.100 -0.016 0.000 1.135 21 T CB -0.454 68.423 68.868 0.015 0.000 0.869 21 T HN 0.551 nan 8.240 nan 0.000 0.466 22 E N 1.094 121.176 120.200 -0.195 0.000 2.419 22 E HA 0.372 4.721 4.350 -0.000 0.000 0.190 22 E C 1.191 177.437 176.600 -0.589 0.000 1.040 22 E CA -0.072 56.086 56.400 -0.404 0.000 0.900 22 E CB -0.056 29.308 29.700 -0.559 0.000 1.054 22 E HN 0.639 nan 8.360 nan 0.000 0.462 23 G N 1.528 110.113 108.800 -0.359 0.000 2.225 23 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 23 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 23 G C -0.301 174.385 174.900 -0.355 0.000 1.024 23 G CA 0.259 45.162 45.100 -0.327 0.000 0.784 23 G HN 0.212 nan 8.290 nan 0.000 0.507 24 Y N -0.995 119.186 120.300 -0.198 0.000 2.335 24 Y HA 0.598 5.148 4.550 -0.000 0.000 0.323 24 Y C 0.835 176.566 175.900 -0.281 0.000 1.224 24 Y CA -1.849 56.127 58.100 -0.207 0.000 1.241 24 Y CB 0.513 38.898 38.460 -0.125 0.000 1.235 24 Y HN 0.179 nan 8.280 nan 0.000 0.492 25 Y N 1.065 121.394 120.300 0.048 0.000 2.359 25 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 25 Y C 0.406 176.212 175.900 -0.156 0.000 1.143 25 Y CA 0.010 58.064 58.100 -0.077 0.000 1.318 25 Y CB 0.661 39.098 38.460 -0.038 0.000 1.234 25 Y HN 0.521 nan 8.280 nan 0.000 0.522 26 T N 3.613 118.081 114.554 -0.143 0.000 2.802 26 T HA 0.687 5.037 4.350 -0.000 0.000 0.311 26 T C -1.259 173.235 174.700 -0.344 0.000 1.405 26 T CA -0.771 61.145 62.100 -0.305 0.000 1.016 26 T CB 1.983 70.537 68.868 -0.523 0.000 1.352 26 T HN 0.567 nan 8.240 nan 0.000 0.498 27 I N -0.511 120.067 120.570 0.013 0.000 3.066 27 I HA 0.562 4.732 4.170 -0.000 0.000 0.307 27 I C 0.516 176.839 176.117 0.342 0.000 1.366 27 I CA 0.374 61.847 61.300 0.288 0.000 0.972 27 I CB 1.595 39.721 38.000 0.209 0.000 1.307 27 I HN 1.144 nan 8.210 nan 0.000 0.470 28 G N 4.305 113.303 108.800 0.331 0.000 2.547 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.271 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.271 28 G C -0.098 174.975 174.900 0.289 0.000 1.209 28 G CA 0.168 45.434 45.100 0.276 0.000 0.959 28 G HN 0.727 nan 8.290 nan 0.000 0.563 29 I N 3.021 123.778 120.570 0.311 0.000 2.191 29 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 29 I C 1.569 177.939 176.117 0.422 0.000 1.141 29 I CA 0.968 62.460 61.300 0.321 0.000 1.430 29 I CB -0.406 37.752 38.000 0.264 0.000 1.497 29 I HN 1.740 nan 8.210 nan 0.000 0.636 30 G N 2.996 112.001 108.800 0.343 0.000 2.249 30 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.273 30 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.273 30 G C 0.167 175.142 174.900 0.125 0.000 1.036 30 G CA -0.006 45.237 45.100 0.237 0.000 0.824 30 G HN 0.762 nan 8.290 nan 0.000 0.504 31 H N -0.302 118.836 119.070 0.113 0.000 3.004 31 H HA 0.491 5.047 4.556 -0.000 0.000 0.267 31 H C 0.917 176.241 175.328 -0.006 0.000 1.165 31 H CA -0.532 55.546 56.048 0.050 0.000 1.450 31 H CB 0.235 30.054 29.762 0.094 0.000 1.488 31 H HN 0.539 nan 8.280 nan 0.000 0.478 32 L N 5.031 125.936 121.223 -0.530 0.000 2.540 32 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 32 L C -0.243 176.431 176.870 -0.325 0.000 1.212 32 L CA 0.470 55.103 54.840 -0.345 0.000 0.893 32 L CB 0.397 42.295 42.059 -0.267 0.000 1.138 32 L HN 0.844 nan 8.230 nan 0.000 0.491 33 L N 3.186 124.348 121.223 -0.103 0.000 2.388 33 L HA 0.317 4.657 4.340 -0.000 0.000 0.209 33 L C 0.743 177.597 176.870 -0.026 0.000 1.061 33 L CA 0.573 55.406 54.840 -0.013 0.000 0.834 33 L CB 0.223 42.319 42.059 0.061 0.000 1.029 33 L HN 0.836 nan 8.230 nan 0.000 0.473 34 T N -1.780 112.771 114.554 -0.006 0.000 2.893 34 T HA 0.200 4.550 4.350 -0.000 0.000 0.337 34 T C -0.325 174.361 174.700 -0.023 0.000 1.587 34 T CA -0.609 61.480 62.100 -0.017 0.000 1.066 34 T CB 1.503 70.392 68.868 0.035 0.000 1.414 34 T HN -0.047 nan 8.240 nan 0.000 0.488 35 K N 0.991 121.309 120.400 -0.137 0.000 2.323 35 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 35 K C 1.022 177.690 176.600 0.113 0.000 1.043 35 K CA 0.266 56.450 56.287 -0.171 0.000 0.997 35 K CB 0.146 32.341 32.500 -0.508 0.000 0.807 35 K HN 0.717 nan 8.250 nan 0.000 0.497 36 S N 3.226 118.971 115.700 0.075 0.000 2.552 36 S HA 0.051 4.521 4.470 -0.000 0.000 0.289 36 S C -2.257 172.448 174.600 0.175 0.000 1.304 36 S CA -1.049 57.214 58.200 0.104 0.000 1.063 36 S CB 0.163 63.403 63.200 0.066 0.000 0.848 36 S HN -0.004 nan 8.310 nan 0.000 0.499 37 P HA 0.297 nan 4.420 nan 0.000 0.247 37 P C -0.845 176.582 177.300 0.212 0.000 1.756 37 P CA -0.204 62.995 63.100 0.166 0.000 1.117 37 P CB -0.112 31.642 31.700 0.089 0.000 1.869 38 S N 3.294 119.193 115.700 0.333 0.000 2.550 38 S HA 0.106 4.576 4.470 -0.000 0.000 0.274 38 S C 0.403 174.977 174.600 -0.043 0.000 1.110 38 S CA -0.683 57.619 58.200 0.170 0.000 1.013 38 S CB 0.489 63.732 63.200 0.072 0.000 1.152 38 S HN 0.065 nan 8.310 nan 0.000 0.450 39 L N 4.516 125.641 121.223 -0.165 0.000 2.189 39 L HA 0.005 4.344 4.340 -0.000 0.000 0.214 39 L C 1.930 178.614 176.870 -0.310 0.000 1.097 39 L CA 1.999 56.536 54.840 -0.504 0.000 0.764 39 L CB -0.663 41.253 42.059 -0.239 0.000 0.900 39 L HN 0.809 nan 8.230 nan 0.000 0.436 40 N N -0.211 118.398 118.700 -0.151 0.000 2.109 40 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 40 N C 1.820 177.273 175.510 -0.096 0.000 1.034 40 N CA 1.472 54.462 53.050 -0.100 0.000 0.846 40 N CB -0.261 38.196 38.487 -0.050 0.000 1.010 40 N HN 0.486 nan 8.380 nan 0.000 0.425 41 A N 1.334 124.109 122.820 -0.076 0.000 1.940 41 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 41 A C 2.376 179.912 177.584 -0.080 0.000 1.176 41 A CA 1.955 53.960 52.037 -0.053 0.000 0.631 41 A CB -0.695 18.293 19.000 -0.020 0.000 0.814 41 A HN 0.354 nan 8.150 nan 0.000 0.446 42 A N -0.097 122.624 122.820 -0.165 0.000 1.858 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 42 A C 2.111 179.617 177.584 -0.130 0.000 1.190 42 A CA 1.844 53.768 52.037 -0.188 0.000 0.617 42 A CB -0.512 18.193 19.000 -0.491 0.000 0.827 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.434 119.873 120.400 -0.154 0.000 2.063 43 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 43 K C 2.450 179.020 176.600 -0.050 0.000 1.048 43 K CA 1.434 57.668 56.287 -0.088 0.000 0.928 43 K CB -0.274 32.174 32.500 -0.086 0.000 0.713 43 K HN 0.413 nan 8.250 nan 0.000 0.442 44 S N 0.747 116.418 115.700 -0.050 0.000 2.359 44 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 44 S C 1.798 176.388 174.600 -0.017 0.000 1.035 44 S CA 1.204 59.386 58.200 -0.029 0.000 1.018 44 S CB -0.104 63.080 63.200 -0.027 0.000 0.876 44 S HN 0.222 nan 8.310 nan 0.000 0.448 45 E N 0.790 120.981 120.200 -0.016 0.000 2.058 45 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 45 E C 2.073 178.686 176.600 0.022 0.000 0.997 45 E CA 0.901 57.304 56.400 0.006 0.000 0.801 45 E CB -0.646 29.060 29.700 0.009 0.000 0.746 45 E HN 0.415 nan 8.360 nan 0.000 0.450 46 L N 1.856 123.089 121.223 0.016 0.000 1.994 46 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 46 L C 1.623 178.494 176.870 0.002 0.000 1.071 46 L CA 2.021 56.872 54.840 0.019 0.000 0.745 46 L CB -0.779 41.288 42.059 0.014 0.000 0.892 46 L HN -0.066 nan 8.230 nan 0.000 0.431 47 D N -0.172 120.226 120.400 -0.004 0.000 2.126 47 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 47 D C 2.207 178.503 176.300 -0.007 0.000 1.001 47 D CA 1.769 55.765 54.000 -0.007 0.000 0.841 47 D CB -0.151 40.643 40.800 -0.010 0.000 0.949 47 D HN 0.323 nan 8.370 nan 0.000 0.446 48 K N 0.172 120.569 120.400 -0.004 0.000 2.044 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 48 K C 1.942 178.540 176.600 -0.004 0.000 1.049 48 K CA 1.624 57.909 56.287 -0.003 0.000 0.927 48 K CB -0.174 32.327 32.500 0.002 0.000 0.713 48 K HN 0.095 nan 8.250 nan 0.000 0.443 49 A N 0.465 123.283 122.820 -0.003 0.000 2.014 49 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 49 A C 1.947 179.512 177.584 -0.032 0.000 1.163 49 A CA 1.085 53.112 52.037 -0.017 0.000 0.652 49 A CB -0.312 18.669 19.000 -0.032 0.000 0.808 49 A HN 0.281 nan 8.150 nan 0.000 0.449 50 I N -1.698 118.857 120.570 -0.026 0.000 2.731 50 I HA 0.118 4.288 4.170 -0.000 0.000 0.260 50 I C 1.582 177.688 176.117 -0.018 0.000 1.138 50 I CA 1.434 62.719 61.300 -0.026 0.000 1.461 50 I CB -1.044 36.943 38.000 -0.021 0.000 1.128 50 I HN 0.494 nan 8.210 nan 0.000 0.438 51 G N 3.148 111.940 108.800 -0.014 0.000 2.356 51 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.233 51 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.233 51 G C 0.182 175.077 174.900 -0.009 0.000 1.105 51 G CA 0.358 45.451 45.100 -0.011 0.000 0.861 51 G HN 0.659 nan 8.290 nan 0.000 0.493 52 R N -2.103 118.392 120.500 -0.008 0.000 2.832 52 R HA 0.395 4.735 4.340 -0.000 0.000 0.283 52 R C -1.875 174.422 176.300 -0.006 0.000 0.998 52 R CA -0.903 55.193 56.100 -0.007 0.000 0.843 52 R CB -0.249 30.047 30.300 -0.006 0.000 1.332 52 R HN 0.018 nan 8.270 nan 0.000 0.490 53 N N 0.301 118.999 118.700 -0.005 0.000 2.521 53 N HA 0.265 5.005 4.740 -0.000 0.000 0.236 53 N C -0.141 175.367 175.510 -0.003 0.000 1.067 53 N CA -0.447 52.600 53.050 -0.005 0.000 0.939 53 N CB 0.903 39.387 38.487 -0.005 0.000 1.201 53 N HN 0.519 nan 8.380 nan 0.000 0.511 54 C N 0.857 120.155 119.300 -0.003 0.000 2.495 54 C HA 0.114 4.574 4.460 -0.000 0.000 0.275 54 C C 1.263 176.255 174.990 0.004 0.000 1.392 54 C CA -0.319 58.700 59.018 0.002 0.000 1.766 54 C CB -1.502 26.241 27.740 0.005 0.000 1.933 54 C HN 0.864 nan 8.230 nan 0.000 0.519 55 N N 0.117 118.815 118.700 -0.002 0.000 2.716 55 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 55 N C 0.776 176.287 175.510 0.002 0.000 1.033 55 N CA 1.271 54.320 53.050 -0.002 0.000 0.727 55 N CB -1.246 37.241 38.487 0.001 0.000 0.950 55 N HN 0.814 nan 8.380 nan 0.000 0.541 56 G N -2.560 106.240 108.800 -0.000 0.000 2.187 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 56 G C 0.053 174.973 174.900 0.034 0.000 1.000 56 G CA 0.626 45.732 45.100 0.009 0.000 0.718 56 G HN 0.751 nan 8.290 nan 0.000 0.519 57 V N 0.733 120.665 119.914 0.031 0.000 3.001 57 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 57 V C 0.535 176.652 176.094 0.040 0.000 1.099 57 V CA -0.433 61.892 62.300 0.042 0.000 0.989 57 V CB 2.113 33.956 31.823 0.034 0.000 1.040 57 V HN 0.778 nan 8.190 nan 0.000 0.434 58 I N -0.363 120.236 120.570 0.049 0.000 3.264 58 I HA 0.927 5.097 4.170 -0.000 0.000 0.315 58 I C -0.123 176.019 176.117 0.042 0.000 1.154 58 I CA -0.583 60.743 61.300 0.043 0.000 0.962 58 I CB 2.545 40.576 38.000 0.052 0.000 1.265 58 I HN 0.696 nan 8.210 nan 0.000 0.463 59 T N -1.524 113.050 114.554 0.034 0.000 2.919 59 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 59 T C 0.655 175.383 174.700 0.046 0.000 1.020 59 T CA -0.700 61.419 62.100 0.032 0.000 0.994 59 T CB 1.917 70.794 68.868 0.015 0.000 1.180 59 T HN 0.784 nan 8.240 nan 0.000 0.566 60 K N 0.083 120.512 120.400 0.048 0.000 2.032 60 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 60 K C 1.700 178.310 176.600 0.017 0.000 1.048 60 K CA 1.961 58.296 56.287 0.080 0.000 0.927 60 K CB -0.250 32.303 32.500 0.088 0.000 0.712 60 K HN 0.566 nan 8.250 nan 0.000 0.441 61 D N 0.436 120.817 120.400 -0.031 0.000 2.117 61 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 61 D C 1.740 178.007 176.300 -0.054 0.000 0.987 61 D CA 1.264 55.217 54.000 -0.079 0.000 0.829 61 D CB -0.081 40.682 40.800 -0.062 0.000 0.961 61 D HN 0.317 nan 8.370 nan 0.000 0.460 62 E N 0.821 121.012 120.200 -0.015 0.000 2.077 62 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 62 E C 2.128 178.737 176.600 0.015 0.000 0.989 62 E CA 1.089 57.484 56.400 -0.008 0.000 0.800 62 E CB -0.084 29.616 29.700 0.000 0.000 0.746 62 E HN 0.204 nan 8.360 nan 0.000 0.452 63 A N 1.051 123.910 122.820 0.065 0.000 1.933 63 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 63 A C 2.079 179.779 177.584 0.193 0.000 1.175 63 A CA 1.671 53.802 52.037 0.157 0.000 0.628 63 A CB -0.437 18.707 19.000 0.240 0.000 0.814 63 A HN 0.279 nan 8.150 nan 0.000 0.444 64 E N 0.059 120.251 120.200 -0.014 0.000 2.106 64 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 64 E C 1.876 178.472 176.600 -0.007 0.000 0.984 64 E CA 1.271 57.526 56.400 -0.241 0.000 0.806 64 E CB -0.088 29.168 29.700 -0.739 0.000 0.750 64 E HN 0.639 nan 8.360 nan 0.000 0.458 65 K N 0.303 120.691 120.400 -0.020 0.000 2.057 65 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 65 K C 2.314 178.932 176.600 0.030 0.000 1.049 65 K CA 1.158 57.444 56.287 -0.002 0.000 0.931 65 K CB -0.138 32.345 32.500 -0.028 0.000 0.714 65 K HN 0.225 nan 8.250 nan 0.000 0.440 66 L N 0.113 121.352 121.223 0.026 0.000 2.046 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 66 L C 2.477 179.452 176.870 0.176 0.000 1.077 66 L CA 1.094 55.919 54.840 -0.026 0.000 0.747 66 L CB -0.489 41.460 42.059 -0.183 0.000 0.896 66 L HN 0.127 nan 8.230 nan 0.000 0.432 67 F N 1.521 121.562 119.950 0.152 0.000 2.134 67 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 67 F C 2.294 178.224 175.800 0.216 0.000 1.097 67 F CA 1.568 59.730 58.000 0.271 0.000 1.264 67 F CB -0.291 38.930 39.000 0.367 0.000 1.001 67 F HN 0.083 nan 8.300 nan 0.000 0.479 68 N N 0.654 119.394 118.700 0.066 0.000 2.120 68 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 68 N C 1.810 177.267 175.510 -0.089 0.000 1.024 68 N CA 1.698 54.694 53.050 -0.090 0.000 0.852 68 N CB -0.585 37.908 38.487 0.011 0.000 1.003 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N 0.057 119.849 119.800 -0.012 0.000 2.123 69 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 69 Q C 0.890 176.907 176.000 0.028 0.000 0.966 69 Q CA 0.963 56.771 55.803 0.008 0.000 0.845 69 Q CB 0.080 28.832 28.738 0.023 0.000 0.907 69 Q HN 0.342 nan 8.270 nan 0.000 0.439 70 D N -0.232 120.211 120.400 0.072 0.000 2.144 70 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 70 D C 1.922 178.281 176.300 0.099 0.000 0.978 70 D CA 0.746 54.802 54.000 0.095 0.000 0.833 70 D CB -0.073 40.833 40.800 0.177 0.000 0.961 70 D HN 0.032 nan 8.370 nan 0.000 0.470 71 V N 1.598 121.521 119.914 0.015 0.000 2.261 71 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 71 V C 1.876 177.965 176.094 -0.007 0.000 1.047 71 V CA 1.765 64.044 62.300 -0.036 0.000 1.015 71 V CB -0.424 31.163 31.823 -0.394 0.000 0.642 71 V HN 0.075 nan 8.190 nan 0.000 0.446 72 D N 0.500 120.877 120.400 -0.039 0.000 2.123 72 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 72 D C 2.161 178.455 176.300 -0.010 0.000 0.992 72 D CA 1.764 55.755 54.000 -0.016 0.000 0.833 72 D CB -0.320 40.471 40.800 -0.016 0.000 0.954 72 D HN 0.464 nan 8.370 nan 0.000 0.455 73 A N 0.880 123.697 122.820 -0.006 0.000 1.929 73 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 73 A C 2.310 179.879 177.584 -0.023 0.000 1.176 73 A CA 1.802 53.830 52.037 -0.016 0.000 0.628 73 A CB -0.558 18.433 19.000 -0.015 0.000 0.816 73 A HN 0.223 nan 8.150 nan 0.000 0.444 74 A N -0.426 122.396 122.820 0.005 0.000 1.972 74 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 74 A C 2.185 179.746 177.584 -0.037 0.000 1.169 74 A CA 1.803 53.849 52.037 0.015 0.000 0.635 74 A CB -0.760 18.327 19.000 0.145 0.000 0.810 74 A HN 0.366 nan 8.150 nan 0.000 0.446 75 V N -0.111 119.772 119.914 -0.053 0.000 2.323 75 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 75 V C 2.574 178.559 176.094 -0.181 0.000 1.041 75 V CA 2.016 64.217 62.300 -0.164 0.000 1.025 75 V CB -0.820 30.960 31.823 -0.072 0.000 0.656 75 V HN 0.516 nan 8.190 nan 0.000 0.451 76 R N 0.337 120.781 120.500 -0.093 0.000 2.091 76 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 76 R C 2.476 178.724 176.300 -0.087 0.000 1.136 76 R CA 1.630 57.685 56.100 -0.076 0.000 0.959 76 R CB -0.927 29.347 30.300 -0.043 0.000 0.856 76 R HN 0.600 nan 8.270 nan 0.000 0.437 77 G N 1.310 110.061 108.800 -0.082 0.000 2.433 77 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 77 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 77 G C 1.475 176.319 174.900 -0.093 0.000 1.186 77 G CA 0.602 45.659 45.100 -0.072 0.000 0.779 77 G HN 0.172 nan 8.290 nan 0.000 0.543 78 I N 0.684 121.167 120.570 -0.145 0.000 2.194 78 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 78 I C 2.386 178.394 176.117 -0.182 0.000 1.093 78 I CA 0.985 62.170 61.300 -0.192 0.000 1.355 78 I CB -0.084 37.691 38.000 -0.376 0.000 1.046 78 I HN 0.134 nan 8.210 nan 0.000 0.413 79 L N -0.288 120.816 121.223 -0.199 0.000 2.610 79 L HA -0.053 4.287 4.340 -0.000 0.000 0.232 79 L C 2.006 178.842 176.870 -0.055 0.000 1.149 79 L CA 0.511 55.282 54.840 -0.116 0.000 0.872 79 L CB -0.496 41.505 42.059 -0.096 0.000 0.992 79 L HN 0.153 nan 8.230 nan 0.000 0.447 80 R N 0.012 120.480 120.500 -0.054 0.000 2.393 80 R HA 0.118 4.458 4.340 -0.000 0.000 0.244 80 R C 0.278 176.564 176.300 -0.024 0.000 0.920 80 R CA -0.102 55.978 56.100 -0.033 0.000 1.076 80 R CB 0.258 30.538 30.300 -0.034 0.000 1.119 80 R HN 0.158 nan 8.270 nan 0.000 0.524 81 N N 0.259 118.944 118.700 -0.026 0.000 2.483 81 N HA 0.136 4.876 4.740 -0.000 0.000 0.267 81 N C 0.171 175.680 175.510 -0.001 0.000 0.998 81 N CA -0.001 53.041 53.050 -0.013 0.000 0.918 81 N CB 1.843 40.320 38.487 -0.017 0.000 1.215 81 N HN -0.003 nan 8.380 nan 0.000 0.500 82 A N 3.962 126.784 122.820 0.004 0.000 2.125 82 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 82 A C 1.884 179.479 177.584 0.018 0.000 1.156 82 A CA 1.258 53.303 52.037 0.012 0.000 0.671 82 A CB -0.070 18.937 19.000 0.010 0.000 0.794 82 A HN 0.749 nan 8.150 nan 0.000 0.459 83 K N -0.850 119.561 120.400 0.018 0.000 2.228 83 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 83 K C 1.509 178.130 176.600 0.036 0.000 1.051 83 K CA 0.877 57.179 56.287 0.025 0.000 0.960 83 K CB -0.096 32.419 32.500 0.026 0.000 0.743 83 K HN 0.524 nan 8.250 nan 0.000 0.458 84 L N -0.001 121.242 121.223 0.034 0.000 2.221 84 L HA 0.055 4.395 4.340 -0.000 0.000 0.202 84 L C 2.278 179.195 176.870 0.078 0.000 1.074 84 L CA 0.406 55.277 54.840 0.052 0.000 0.795 84 L CB -0.347 41.737 42.059 0.041 0.000 0.960 84 L HN -0.036 nan 8.230 nan 0.000 0.458 85 K N 0.648 121.080 120.400 0.053 0.000 2.071 85 K HA -0.225 4.095 4.320 -0.000 0.000 0.217 85 K C -0.501 176.173 176.600 0.122 0.000 1.054 85 K CA 2.217 58.552 56.287 0.079 0.000 0.937 85 K CB -0.891 31.634 32.500 0.043 0.000 0.719 85 K HN 0.175 nan 8.250 nan 0.000 0.454 86 P HA -0.148 nan 4.420 nan 0.000 0.215 86 P C 1.549 178.903 177.300 0.090 0.000 1.157 86 P CA 1.203 64.346 63.100 0.073 0.000 0.868 86 P CB -0.074 31.654 31.700 0.046 0.000 0.788 87 V N -0.800 119.174 119.914 0.099 0.000 2.220 87 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 87 V C 2.481 178.669 176.094 0.157 0.000 1.049 87 V CA 2.032 64.397 62.300 0.108 0.000 1.003 87 V CB -1.773 30.109 31.823 0.100 0.000 0.634 87 V HN -0.017 nan 8.190 nan 0.000 0.444 88 Y N 1.490 121.825 120.300 0.057 0.000 2.151 88 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 88 Y C 2.403 178.341 175.900 0.062 0.000 1.166 88 Y CA 2.215 60.355 58.100 0.067 0.000 1.163 88 Y CB -0.380 38.113 38.460 0.056 0.000 0.974 88 Y HN 0.346 nan 8.280 nan 0.000 0.511 89 D N -0.940 119.580 120.400 0.200 0.000 2.144 89 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 89 D C 2.365 178.681 176.300 0.027 0.000 0.984 89 D CA 1.652 55.714 54.000 0.104 0.000 0.834 89 D CB -0.548 40.322 40.800 0.116 0.000 0.955 89 D HN 0.419 nan 8.370 nan 0.000 0.465 90 S N -0.552 115.175 115.700 0.045 0.000 2.561 90 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 90 S C 0.822 175.461 174.600 0.066 0.000 0.977 90 S CA -0.188 58.041 58.200 0.049 0.000 0.926 90 S CB -0.194 63.041 63.200 0.058 0.000 0.769 90 S HN 0.064 nan 8.310 nan 0.000 0.533 91 L N 2.497 123.729 121.223 0.014 0.000 2.387 91 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 91 L C 0.658 177.490 176.870 -0.062 0.000 1.059 91 L CA -1.113 53.744 54.840 0.027 0.000 0.801 91 L CB 0.645 42.712 42.059 0.014 0.000 1.223 91 L HN 0.320 nan 8.230 nan 0.000 0.456 92 D N 0.814 121.178 120.400 -0.060 0.000 2.398 92 D HA 0.095 4.735 4.640 -0.000 0.000 0.264 92 D C 0.751 176.956 176.300 -0.158 0.000 1.263 92 D CA -0.115 53.826 54.000 -0.099 0.000 1.037 92 D CB 0.989 41.724 40.800 -0.108 0.000 1.101 92 D HN 0.544 nan 8.370 nan 0.000 0.551 93 A N -0.109 122.624 122.820 -0.145 0.000 1.897 93 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 93 A C 2.469 179.951 177.584 -0.171 0.000 1.181 93 A CA 1.136 53.093 52.037 -0.135 0.000 0.620 93 A CB -0.934 18.025 19.000 -0.069 0.000 0.821 93 A HN 0.384 nan 8.150 nan 0.000 0.443 94 V N 0.365 120.105 119.914 -0.290 0.000 2.295 94 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 94 V C 2.594 178.370 176.094 -0.531 0.000 1.049 94 V CA 2.299 64.266 62.300 -0.555 0.000 1.024 94 V CB -0.902 30.395 31.823 -0.877 0.000 0.648 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.390 119.860 120.500 -0.417 0.000 2.152 95 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 95 R C 2.512 178.738 176.300 -0.124 0.000 1.117 95 R CA 1.243 57.157 56.100 -0.309 0.000 0.981 95 R CB -0.328 29.847 30.300 -0.208 0.000 0.870 95 R HN 0.476 nan 8.270 nan 0.000 0.451 96 R N -0.344 120.072 120.500 -0.141 0.000 2.092 96 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 96 R C 2.252 178.593 176.300 0.069 0.000 1.119 96 R CA 1.234 57.274 56.100 -0.100 0.000 0.970 96 R CB -0.258 29.842 30.300 -0.333 0.000 0.864 96 R HN 0.222 nan 8.270 nan 0.000 0.440 97 C N -0.263 119.064 119.300 0.044 0.000 2.446 97 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 97 C C 2.703 177.797 174.990 0.173 0.000 1.366 97 C CA 0.615 59.742 59.018 0.182 0.000 1.763 97 C CB -0.653 27.288 27.740 0.335 0.000 1.929 97 C HN 0.576 nan 8.230 nan 0.000 0.509 98 A N -0.387 122.431 122.820 -0.003 0.000 2.014 98 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 98 A C 1.961 179.503 177.584 -0.070 0.000 1.163 98 A CA 1.057 52.982 52.037 -0.188 0.000 0.652 98 A CB -0.377 18.183 19.000 -0.732 0.000 0.808 98 A HN 0.512 nan 8.150 nan 0.000 0.449 99 L N -0.472 120.831 121.223 0.134 0.000 2.068 99 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 99 L C 2.184 179.173 176.870 0.199 0.000 1.076 99 L CA 1.408 56.416 54.840 0.279 0.000 0.753 99 L CB -0.302 41.966 42.059 0.347 0.000 0.910 99 L HN 0.366 nan 8.230 nan 0.000 0.439 100 I N 0.177 120.871 120.570 0.207 0.000 2.248 100 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 100 I C 2.362 178.599 176.117 0.200 0.000 1.107 100 I CA 1.406 62.830 61.300 0.206 0.000 1.373 100 I CB -0.468 37.638 38.000 0.176 0.000 1.055 100 I HN 0.474 nan 8.210 nan 0.000 0.418 101 N N 1.101 119.864 118.700 0.106 0.000 2.069 101 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 101 N C 1.897 177.531 175.510 0.206 0.000 1.031 101 N CA 1.897 55.011 53.050 0.107 0.000 0.852 101 N CB -0.137 38.412 38.487 0.104 0.000 1.018 101 N HN 0.303 nan 8.380 nan 0.000 0.423 102 M N -0.281 119.404 119.600 0.141 0.000 2.117 102 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 102 M C 2.213 178.564 176.300 0.085 0.000 1.065 102 M CA 0.974 56.293 55.300 0.033 0.000 1.114 102 M CB -0.176 32.318 32.600 -0.176 0.000 1.361 102 M HN -0.062 nan 8.290 nan 0.000 0.408 103 V N -0.030 119.971 119.914 0.144 0.000 2.407 103 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 103 V C 2.117 178.319 176.094 0.180 0.000 1.055 103 V CA 1.779 64.164 62.300 0.141 0.000 1.049 103 V CB -0.725 31.181 31.823 0.138 0.000 0.662 103 V HN 0.254 nan 8.190 nan 0.000 0.455 104 F N 0.376 120.369 119.950 0.071 0.000 2.043 104 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 104 F C 2.681 178.543 175.800 0.104 0.000 1.121 104 F CA 2.401 60.459 58.000 0.095 0.000 1.199 104 F CB -0.657 38.422 39.000 0.131 0.000 0.968 104 F HN 0.134 nan 8.300 nan 0.000 0.478 105 Q N -0.075 119.898 119.800 0.289 0.000 2.119 105 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 105 Q C 1.525 177.621 176.000 0.161 0.000 0.972 105 Q CA 2.018 57.958 55.803 0.228 0.000 0.847 105 Q CB -0.006 28.900 28.738 0.279 0.000 0.903 105 Q HN 0.582 nan 8.270 nan 0.000 0.433 106 M N -2.859 116.813 119.600 0.121 0.000 2.289 106 M HA 0.455 4.935 4.480 -0.000 0.000 0.335 106 M C 0.453 176.797 176.300 0.074 0.000 0.961 106 M CA 0.103 55.464 55.300 0.101 0.000 1.018 106 M CB 1.588 34.255 32.600 0.113 0.000 1.678 106 M HN 0.070 nan 8.290 nan 0.000 0.589 107 G N 1.687 110.522 108.800 0.058 0.000 2.787 107 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.685 107 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.685 107 G C -0.022 174.901 174.900 0.038 0.000 1.437 107 G CA 0.009 45.127 45.100 0.030 0.000 0.872 107 G HN 0.543 nan 8.290 nan 0.000 0.566 108 E N -0.248 119.964 120.200 0.021 0.000 2.021 108 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 108 E C 2.700 179.323 176.600 0.039 0.000 1.015 108 E CA 1.898 58.313 56.400 0.025 0.000 0.824 108 E CB -0.392 29.311 29.700 0.005 0.000 0.762 108 E HN 0.590 nan 8.360 nan 0.000 0.454 109 T N 0.445 115.017 114.554 0.029 0.000 2.714 109 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 109 T C 1.797 176.526 174.700 0.049 0.000 1.036 109 T CA 1.498 63.617 62.100 0.031 0.000 1.148 109 T CB -0.660 68.219 68.868 0.020 0.000 0.856 109 T HN 0.450 nan 8.240 nan 0.000 0.462 110 G N 0.486 109.326 108.800 0.066 0.000 2.404 110 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 110 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 110 G C 1.697 176.722 174.900 0.208 0.000 1.174 110 G CA 0.907 46.065 45.100 0.097 0.000 0.780 110 G HN 0.466 nan 8.290 nan 0.000 0.537 111 V N 1.781 121.820 119.914 0.208 0.000 2.407 111 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 111 V C 3.336 179.621 176.094 0.318 0.000 1.055 111 V CA 1.783 64.243 62.300 0.268 0.000 1.049 111 V CB -0.948 30.899 31.823 0.040 0.000 0.662 111 V HN 0.471 nan 8.190 nan 0.000 0.455 112 A N 0.859 123.773 122.820 0.158 0.000 1.958 112 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 112 A C 2.271 179.916 177.584 0.102 0.000 1.178 112 A CA 2.075 54.175 52.037 0.106 0.000 0.642 112 A CB -1.086 17.948 19.000 0.057 0.000 0.816 112 A HN 0.590 nan 8.150 nan 0.000 0.453 113 G N -2.324 106.524 108.800 0.079 0.000 2.848 113 G HA2 0.184 4.144 3.960 -0.000 0.000 0.208 113 G HA3 0.184 4.144 3.960 -0.000 0.000 0.208 113 G C 0.324 175.193 174.900 -0.052 0.000 1.152 113 G CA -0.123 44.967 45.100 -0.016 0.000 0.789 113 G HN 0.380 nan 8.290 nan 0.000 0.531 114 F N 1.963 121.898 119.950 -0.024 0.000 2.833 114 F HA 0.207 4.733 4.527 -0.000 0.000 0.327 114 F C 2.012 177.798 175.800 -0.023 0.000 1.184 114 F CA -0.231 57.754 58.000 -0.024 0.000 1.328 114 F CB -0.398 38.570 39.000 -0.053 0.000 1.440 114 F HN -0.071 nan 8.300 nan 0.000 0.569 115 T N -0.265 114.347 114.554 0.096 0.000 2.620 115 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 115 T C 1.975 176.706 174.700 0.051 0.000 1.044 115 T CA 2.019 64.153 62.100 0.057 0.000 1.161 115 T CB -0.081 68.801 68.868 0.023 0.000 0.862 115 T HN 0.369 nan 8.240 nan 0.000 0.438 116 N N 0.771 119.502 118.700 0.051 0.000 2.173 116 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 116 N C 2.261 177.793 175.510 0.037 0.000 1.025 116 N CA 1.000 54.071 53.050 0.036 0.000 0.852 116 N CB -0.726 37.779 38.487 0.029 0.000 0.998 116 N HN 0.259 nan 8.380 nan 0.000 0.427 117 S N 1.297 117.040 115.700 0.073 0.000 2.387 117 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 117 S C 1.853 176.432 174.600 -0.035 0.000 1.035 117 S CA 0.663 58.886 58.200 0.038 0.000 1.014 117 S CB -0.232 63.024 63.200 0.095 0.000 0.836 117 S HN 0.116 nan 8.310 nan 0.000 0.466 118 L N 1.724 122.940 121.223 -0.013 0.000 2.201 118 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 118 L C 2.409 179.262 176.870 -0.028 0.000 1.105 118 L CA 1.386 56.199 54.840 -0.045 0.000 0.775 118 L CB -0.769 41.295 42.059 0.009 0.000 0.913 118 L HN 0.259 nan 8.230 nan 0.000 0.440 119 R N -0.767 119.725 120.500 -0.013 0.000 2.062 119 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 119 R C 2.175 178.447 176.300 -0.047 0.000 1.128 119 R CA 1.449 57.536 56.100 -0.021 0.000 0.960 119 R CB -0.253 30.039 30.300 -0.013 0.000 0.855 119 R HN 0.249 nan 8.270 nan 0.000 0.432 120 M N 0.885 120.458 119.600 -0.046 0.000 2.202 120 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 120 M C 2.233 178.468 176.300 -0.109 0.000 1.063 120 M CA 1.559 56.816 55.300 -0.071 0.000 1.097 120 M CB -0.155 32.421 32.600 -0.040 0.000 1.382 120 M HN 0.199 nan 8.290 nan 0.000 0.413 121 L N -0.601 120.582 121.223 -0.067 0.000 2.056 121 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 121 L C 2.640 179.503 176.870 -0.011 0.000 1.078 121 L CA 1.394 56.238 54.840 0.007 0.000 0.749 121 L CB -0.672 41.359 42.059 -0.048 0.000 0.901 121 L HN 0.417 nan 8.230 nan 0.000 0.433 122 Q N -0.109 119.671 119.800 -0.033 0.000 2.224 122 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 122 Q C 2.047 177.991 176.000 -0.093 0.000 0.970 122 Q CA 1.243 57.031 55.803 -0.025 0.000 0.865 122 Q CB 0.170 28.904 28.738 -0.006 0.000 0.922 122 Q HN 0.540 nan 8.270 nan 0.000 0.445 123 Q N -0.152 119.558 119.800 -0.151 0.000 2.269 123 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 123 Q C -0.111 175.669 176.000 -0.365 0.000 0.946 123 Q CA 0.954 56.639 55.803 -0.196 0.000 0.877 123 Q CB 0.517 29.160 28.738 -0.159 0.000 0.963 123 Q HN 0.247 nan 8.270 nan 0.000 0.472 124 K N -1.379 118.639 120.400 -0.637 0.000 3.392 124 K HA -0.141 4.179 4.320 -0.000 0.000 0.288 124 K C -0.189 175.661 176.600 -1.250 0.000 1.373 124 K CA 0.206 55.659 56.287 -1.389 0.000 0.873 124 K CB -1.309 30.491 32.500 -1.167 0.000 1.547 124 K HN -0.026 nan 8.250 nan 0.000 0.491 125 R N 1.071 121.196 120.500 -0.625 0.000 4.980 125 R HA 0.051 4.391 4.340 -0.000 0.000 0.190 125 R C 0.665 176.869 176.300 -0.160 0.000 2.095 125 R CA 0.213 56.112 56.100 -0.335 0.000 1.717 125 R CB -0.811 29.386 30.300 -0.171 0.000 1.337 125 R HN 0.289 nan 8.270 nan 0.000 0.820 126 W N -0.254 121.051 121.300 0.008 0.000 2.262 126 W HA -0.351 4.309 4.660 -0.000 0.000 0.331 126 W C 1.132 177.673 176.519 0.036 0.000 1.315 126 W CA 1.332 58.694 57.345 0.029 0.000 1.302 126 W CB -0.208 29.277 29.460 0.041 0.000 1.128 126 W HN 0.382 nan 8.180 nan 0.000 0.482 127 D N -0.625 119.918 120.400 0.238 0.000 2.224 127 D HA -0.110 4.529 4.640 -0.000 0.000 0.205 127 D C 1.667 178.028 176.300 0.102 0.000 0.965 127 D CA 1.274 55.366 54.000 0.153 0.000 0.852 127 D CB -0.377 40.487 40.800 0.105 0.000 0.947 127 D HN 0.285 nan 8.370 nan 0.000 0.494 128 E N 0.561 120.802 120.200 0.068 0.000 2.152 128 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 128 E C 2.110 178.741 176.600 0.053 0.000 0.983 128 E CA 0.756 57.178 56.400 0.038 0.000 0.818 128 E CB -0.013 29.688 29.700 0.002 0.000 0.758 128 E HN 0.275 nan 8.360 nan 0.000 0.467 129 A N 1.548 124.413 122.820 0.076 0.000 1.873 129 A HA -0.101 4.218 4.320 -0.000 0.000 0.215 129 A C 2.404 180.055 177.584 0.111 0.000 1.186 129 A CA 1.605 53.687 52.037 0.075 0.000 0.616 129 A CB -0.771 18.273 19.000 0.073 0.000 0.823 129 A HN 0.292 nan 8.150 nan 0.000 0.442 130 A N -0.434 122.475 122.820 0.149 0.000 1.873 130 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 130 A C 2.236 179.881 177.584 0.101 0.000 1.193 130 A CA 2.068 54.199 52.037 0.157 0.000 0.629 130 A CB -1.233 17.860 19.000 0.154 0.000 0.826 130 A HN 0.474 nan 8.150 nan 0.000 0.447 131 V N 0.551 120.505 119.914 0.067 0.000 2.324 131 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 131 V C 2.405 178.510 176.094 0.018 0.000 1.060 131 V CA 2.526 64.840 62.300 0.023 0.000 1.042 131 V CB -1.120 30.715 31.823 0.020 0.000 0.650 131 V HN 0.732 nan 8.190 nan 0.000 0.450 132 N N -0.282 118.450 118.700 0.053 0.000 2.142 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 132 N C 1.621 177.206 175.510 0.124 0.000 1.023 132 N CA 1.124 54.216 53.050 0.070 0.000 0.852 132 N CB -0.205 38.326 38.487 0.072 0.000 0.998 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N -0.346 120.984 121.223 0.180 0.000 2.275 133 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 133 L C 1.994 179.009 176.870 0.242 0.000 1.119 133 L CA 0.759 55.801 54.840 0.336 0.000 0.790 133 L CB -0.337 41.990 42.059 0.447 0.000 0.919 133 L HN 0.213 nan 8.230 nan 0.000 0.443 134 A N -0.044 122.775 122.820 -0.001 0.000 2.168 134 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 134 A C 1.999 179.348 177.584 -0.392 0.000 1.152 134 A CA 0.755 52.530 52.037 -0.437 0.000 0.716 134 A CB -0.185 18.524 19.000 -0.484 0.000 0.794 134 A HN 0.363 nan 8.150 nan 0.000 0.465 135 K N 0.924 121.272 120.400 -0.087 0.000 2.404 135 K HA 0.066 4.385 4.320 -0.000 0.000 0.194 135 K C 0.754 177.389 176.600 0.059 0.000 1.023 135 K CA 0.546 56.812 56.287 -0.036 0.000 1.094 135 K CB -0.051 32.445 32.500 -0.005 0.000 0.841 135 K HN 0.502 nan 8.250 nan 0.000 0.523 136 S N 0.930 116.733 115.700 0.173 0.000 2.603 136 S HA 0.135 4.605 4.470 -0.000 0.000 0.268 136 S C 1.166 175.933 174.600 0.279 0.000 1.317 136 S CA -0.716 57.647 58.200 0.271 0.000 1.012 136 S CB 2.052 65.563 63.200 0.518 0.000 0.926 136 S HN 0.168 nan 8.310 nan 0.000 0.539 137 R N 0.008 120.647 120.500 0.232 0.000 2.075 137 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 137 R C 2.047 178.530 176.300 0.305 0.000 1.126 137 R CA 1.700 57.924 56.100 0.206 0.000 0.963 137 R CB -0.628 29.753 30.300 0.135 0.000 0.858 137 R HN 0.912 nan 8.270 nan 0.000 0.435 138 W N 0.747 122.175 121.300 0.213 0.000 2.302 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.320 138 W C 1.865 178.525 176.519 0.234 0.000 1.241 138 W CA 1.985 59.484 57.345 0.257 0.000 1.264 138 W CB -1.059 28.653 29.460 0.419 0.000 1.154 138 W HN 0.180 nan 8.180 nan 0.000 0.483 139 Y N 1.421 121.691 120.300 -0.049 0.000 2.224 139 Y HA -0.245 4.305 4.550 -0.000 0.000 0.289 139 Y C 2.220 178.029 175.900 -0.152 0.000 1.146 139 Y CA 2.708 60.629 58.100 -0.299 0.000 1.182 139 Y CB -0.871 37.528 38.460 -0.102 0.000 0.983 139 Y HN 0.104 nan 8.280 nan 0.000 0.524 140 N N -0.624 118.202 118.700 0.210 0.000 2.142 140 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 140 N C 1.717 177.232 175.510 0.007 0.000 1.023 140 N CA 1.312 54.437 53.050 0.125 0.000 0.852 140 N CB -0.167 38.399 38.487 0.131 0.000 0.998 140 N HN 0.479 nan 8.380 nan 0.000 0.424 141 Q N -0.337 119.477 119.800 0.023 0.000 2.124 141 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 141 Q C 0.170 176.138 176.000 -0.053 0.000 0.977 141 Q CA 1.332 57.144 55.803 0.016 0.000 0.850 141 Q CB 0.132 28.925 28.738 0.092 0.000 0.901 141 Q HN 0.401 nan 8.270 nan 0.000 0.429 142 T N -3.465 110.991 114.554 -0.164 0.000 3.298 142 T HA 0.246 4.596 4.350 -0.000 0.000 0.318 142 T C -2.657 171.771 174.700 -0.453 0.000 1.165 142 T CA -1.528 60.436 62.100 -0.227 0.000 1.557 142 T CB 1.225 70.020 68.868 -0.122 0.000 0.898 142 T HN -0.165 nan 8.240 nan 0.000 0.585 143 P HA -0.133 nan 4.420 nan 0.000 0.214 143 P C 1.310 178.254 177.300 -0.594 0.000 1.163 143 P CA 1.354 63.990 63.100 -0.773 0.000 0.883 143 P CB 0.042 31.433 31.700 -0.515 0.000 0.788 144 N N -0.463 118.027 118.700 -0.350 0.000 2.043 144 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 144 N C 2.078 177.447 175.510 -0.236 0.000 1.037 144 N CA 0.908 53.806 53.050 -0.253 0.000 0.851 144 N CB -0.423 37.960 38.487 -0.173 0.000 1.027 144 N HN 0.083 nan 8.380 nan 0.000 0.422 145 R N 1.186 121.569 120.500 -0.194 0.000 2.073 145 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 145 R C 2.159 178.380 176.300 -0.132 0.000 1.134 145 R CA 1.436 57.477 56.100 -0.097 0.000 0.952 145 R CB -0.235 30.066 30.300 0.003 0.000 0.850 145 R HN 0.193 nan 8.270 nan 0.000 0.433 146 A N 1.392 123.981 122.820 -0.385 0.000 1.972 146 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 146 A C 1.828 179.198 177.584 -0.357 0.000 1.169 146 A CA 1.415 53.050 52.037 -0.670 0.000 0.635 146 A CB -0.279 17.734 19.000 -1.645 0.000 0.810 146 A HN 0.372 nan 8.150 nan 0.000 0.446 147 K N -0.089 120.113 120.400 -0.330 0.000 2.057 147 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 147 K C 2.057 178.613 176.600 -0.074 0.000 1.050 147 K CA 1.286 57.498 56.287 -0.125 0.000 0.935 147 K CB -0.294 32.135 32.500 -0.119 0.000 0.715 147 K HN 0.488 nan 8.250 nan 0.000 0.439 148 R N 1.008 121.416 120.500 -0.152 0.000 2.120 148 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 148 R C 2.314 178.622 176.300 0.014 0.000 1.123 148 R CA 1.025 57.009 56.100 -0.194 0.000 0.975 148 R CB -0.604 29.359 30.300 -0.561 0.000 0.866 148 R HN -0.035 nan 8.270 nan 0.000 0.446 149 V N 1.378 121.363 119.914 0.117 0.000 2.626 149 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 149 V C 2.151 178.349 176.094 0.173 0.000 1.067 149 V CA 1.418 63.842 62.300 0.207 0.000 1.081 149 V CB -0.386 31.668 31.823 0.384 0.000 0.686 149 V HN 0.280 nan 8.190 nan 0.000 0.468 150 I N -0.154 120.557 120.570 0.234 0.000 2.333 150 I HA -0.157 4.013 4.170 -0.000 0.000 0.246 150 I C 2.522 178.751 176.117 0.187 0.000 1.106 150 I CA 1.410 62.898 61.300 0.313 0.000 1.411 150 I CB -0.554 37.625 38.000 0.299 0.000 1.082 150 I HN 0.280 nan 8.210 nan 0.000 0.420 151 T N 0.419 115.033 114.554 0.100 0.000 2.720 151 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 151 T C 1.861 176.559 174.700 -0.004 0.000 1.037 151 T CA 2.139 64.269 62.100 0.050 0.000 1.144 151 T CB -0.483 68.398 68.868 0.020 0.000 0.864 151 T HN 0.385 nan 8.240 nan 0.000 0.444 152 T N 1.758 116.293 114.554 -0.031 0.000 2.720 152 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 152 T C 1.593 176.113 174.700 -0.299 0.000 1.037 152 T CA 1.015 63.003 62.100 -0.188 0.000 1.144 152 T CB -0.556 68.191 68.868 -0.201 0.000 0.864 152 T HN 0.250 nan 8.240 nan 0.000 0.444 153 F N 1.373 121.270 119.950 -0.089 0.000 2.102 153 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 153 F C 2.622 178.268 175.800 -0.257 0.000 1.105 153 F CA 0.837 58.746 58.000 -0.151 0.000 1.239 153 F CB -0.559 38.454 39.000 0.022 0.000 0.991 153 F HN -0.012 nan 8.300 nan 0.000 0.474 154 R N 0.030 120.582 120.500 0.086 0.000 2.088 154 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 154 R C 2.352 178.578 176.300 -0.122 0.000 1.136 154 R CA 2.514 58.643 56.100 0.048 0.000 0.926 154 R CB -0.699 29.655 30.300 0.090 0.000 0.837 154 R HN 0.399 nan 8.270 nan 0.000 0.429 155 T N -3.605 110.871 114.554 -0.131 0.000 3.043 155 T HA 0.153 4.503 4.350 -0.000 0.000 0.263 155 T C 1.303 175.843 174.700 -0.266 0.000 1.094 155 T CA 0.685 62.692 62.100 -0.155 0.000 1.127 155 T CB 0.329 69.148 68.868 -0.081 0.000 0.905 155 T HN 0.529 nan 8.240 nan 0.000 0.490 156 G N 1.385 109.959 108.800 -0.377 0.000 2.147 156 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 156 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 156 G C 0.226 174.868 174.900 -0.430 0.000 1.005 156 G CA 0.775 45.600 45.100 -0.458 0.000 0.713 156 G HN 1.356 nan 8.290 nan 0.000 0.515 157 T N -4.771 109.555 114.554 -0.380 0.000 2.812 157 T HA 0.581 4.931 4.350 -0.000 0.000 0.294 157 T C 0.158 174.722 174.700 -0.226 0.000 1.159 157 T CA -0.515 61.383 62.100 -0.338 0.000 1.008 157 T CB 1.130 69.917 68.868 -0.134 0.000 1.289 157 T HN 0.382 nan 8.240 nan 0.000 0.514 158 W N 0.466 121.761 121.300 -0.008 0.000 3.305 158 W HA 0.249 4.909 4.660 0.000 0.000 0.392 158 W C 0.676 177.275 176.519 0.133 0.000 1.121 158 W CA -0.730 56.652 57.345 0.063 0.000 1.909 158 W CB 0.206 29.651 29.460 -0.025 0.000 1.065 158 W HN 0.720 nan 8.180 nan 0.000 0.714 159 D N 0.924 121.468 120.400 0.241 0.000 2.182 159 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 159 D C 2.241 178.615 176.300 0.123 0.000 0.986 159 D CA 1.519 55.606 54.000 0.145 0.000 0.847 159 D CB -0.444 40.395 40.800 0.066 0.000 0.942 159 D HN 0.209 nan 8.370 nan 0.000 0.467 160 A N -0.098 122.798 122.820 0.126 0.000 2.070 160 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 160 A C 1.182 178.675 177.584 -0.152 0.000 1.159 160 A CA 0.945 52.944 52.037 -0.063 0.000 0.656 160 A CB -0.712 18.151 19.000 -0.228 0.000 0.800 160 A HN 0.288 nan 8.150 nan 0.000 0.453 161 Y N -0.219 120.109 120.300 0.047 0.000 2.493 161 Y HA 0.354 4.904 4.550 -0.000 0.000 0.275 161 Y C 1.538 177.428 175.900 -0.016 0.000 1.183 161 Y CA 0.085 58.182 58.100 -0.005 0.000 1.258 161 Y CB -0.866 37.563 38.460 -0.052 0.000 1.108 161 Y HN 0.330 nan 8.280 nan 0.000 0.521 162 K N 0.000 120.466 120.400 0.111 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.325 56.287 0.064 0.000 0.838 162 K CB 0.000 32.526 32.500 0.043 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543