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 3hss_1_B DATA FIRST_RESID 2 DATA SEQUENCE INLAYDDNGT GDPVVFIAGR GGAGRTWHPH QVPAFLAAGY RCITFDNRGI DATA SEQUENCE GATENAEGFT TQTMVADTAA LIETLDIAPA RVVGVSMGAF IAQELMVVAP DATA SEQUENCE ELVSSAVLMA TRGRLDRARQ FFNKAEAELY DSGVQLPPTY DARARLLENF DATA SEQUENCE SRKTLNDDVA VGDWIAMFSM WPIKSTPGLR CQLDCAPQTN RLPAYRNIAA DATA SEQUENCE PVLVIGFADD VVTPPYLGRE VADALPNGRY LQIPDAGHLG FFERPEAVNT DATA SEQUENCE AMLKFFASVK A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.015 0.000 1.063 2 I CA 0.000 61.306 61.300 0.011 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 N N 6.166 124.884 118.700 0.030 0.000 2.497 3 N HA 0.438 5.190 4.740 0.021 0.000 0.268 3 N C -0.521 175.035 175.510 0.076 0.000 1.171 3 N CA -0.138 52.944 53.050 0.054 0.000 0.948 3 N CB 1.422 39.951 38.487 0.070 0.000 1.069 3 N HN 0.438 nan 8.380 nan 0.000 0.460 4 L N 1.359 122.645 121.223 0.105 0.000 2.325 4 L HA 0.466 4.819 4.340 0.021 0.000 0.279 4 L C 0.874 177.891 176.870 0.245 0.000 1.054 4 L CA -1.087 53.852 54.840 0.165 0.000 0.804 4 L CB 1.090 43.280 42.059 0.218 0.000 1.200 4 L HN 0.433 nan 8.230 nan 0.000 0.436 5 A N 3.054 125.995 122.820 0.202 0.000 2.540 5 A HA 0.327 4.660 4.320 0.021 0.000 0.239 5 A C -0.802 176.970 177.584 0.313 0.000 1.061 5 A CA 0.358 52.498 52.037 0.172 0.000 0.758 5 A CB -0.234 18.823 19.000 0.094 0.000 0.991 5 A HN 0.656 nan 8.150 nan 0.000 0.502 6 Y N -0.642 119.746 120.300 0.147 0.000 2.597 6 Y HA 0.722 5.285 4.550 0.021 0.000 0.340 6 Y C -1.341 174.648 175.900 0.149 0.000 1.097 6 Y CA -1.790 56.428 58.100 0.197 0.000 1.037 6 Y CB 1.385 39.946 38.460 0.169 0.000 1.305 6 Y HN 0.459 nan 8.280 nan 0.000 0.463 7 D N 1.835 122.403 120.400 0.280 0.000 2.375 7 D HA 0.244 4.896 4.640 0.021 0.000 0.247 7 D C -1.664 174.822 176.300 0.310 0.000 1.061 7 D CA -0.154 53.947 54.000 0.168 0.000 0.834 7 D CB 2.179 43.079 40.800 0.167 0.000 1.247 7 D HN 0.642 nan 8.370 nan 0.000 0.489 8 D N 1.694 122.239 120.400 0.241 0.000 2.492 8 D HA 0.279 4.931 4.640 0.021 0.000 0.248 8 D C -0.978 175.428 176.300 0.177 0.000 1.101 8 D CA -0.436 53.719 54.000 0.259 0.000 0.840 8 D CB 0.819 41.809 40.800 0.316 0.000 1.209 8 D HN 0.131 nan 8.370 nan 0.000 0.524 9 N N 2.128 120.934 118.700 0.177 0.000 2.258 9 N HA 0.606 5.358 4.740 0.021 0.000 0.299 9 N C 0.163 175.753 175.510 0.135 0.000 1.047 9 N CA -0.216 52.925 53.050 0.150 0.000 0.814 9 N CB 2.050 40.644 38.487 0.179 0.000 1.413 9 N HN 0.739 nan 8.380 nan 0.000 0.478 10 G N 0.752 109.616 108.800 0.107 0.000 2.728 10 G HA2 -0.186 3.787 3.960 0.021 0.000 0.294 10 G HA3 -0.186 3.787 3.960 0.021 0.000 0.294 10 G C -0.632 174.313 174.900 0.074 0.000 1.342 10 G CA -0.323 44.833 45.100 0.093 0.000 0.866 10 G HN 0.738 nan 8.290 nan 0.000 0.534 11 T N -2.342 112.246 114.554 0.056 0.000 2.903 11 T HA 1.049 5.412 4.350 0.021 0.000 0.299 11 T C 0.639 175.350 174.700 0.019 0.000 1.093 11 T CA 0.624 62.745 62.100 0.035 0.000 1.002 11 T CB 1.824 70.704 68.868 0.020 0.000 1.127 11 T HN 2.991 nan 8.240 nan 0.000 0.488 12 G N 1.100 109.904 108.800 0.006 0.000 2.316 12 G HA2 0.170 4.142 3.960 0.021 0.000 0.349 12 G HA3 0.170 4.142 3.960 0.021 0.000 0.349 12 G C -1.698 173.200 174.900 -0.004 0.000 1.274 12 G CA -0.876 44.209 45.100 -0.025 0.000 1.018 12 G HN 0.870 nan 8.290 nan 0.000 0.486 13 D N 2.813 123.199 120.400 -0.023 0.000 2.531 13 D HA 0.354 5.007 4.640 0.021 0.000 0.239 13 D C -1.634 174.727 176.300 0.102 0.000 1.144 13 D CA 0.238 54.257 54.000 0.031 0.000 0.869 13 D CB 1.007 41.836 40.800 0.048 0.000 1.160 13 D HN 0.296 nan 8.370 nan 0.000 0.484 14 P HA 0.162 nan 4.420 nan 0.000 0.284 14 P C -0.771 176.457 177.300 -0.120 0.000 1.253 14 P CA -0.517 62.575 63.100 -0.014 0.000 0.800 14 P CB 1.244 32.917 31.700 -0.045 0.000 0.961 15 V N 3.935 123.749 119.914 -0.167 0.000 2.483 15 V HA 0.232 4.365 4.120 0.021 0.000 0.297 15 V C 0.181 176.029 176.094 -0.410 0.000 1.027 15 V CA -0.791 61.248 62.300 -0.434 0.000 0.855 15 V CB 2.194 33.634 31.823 -0.637 0.000 0.995 15 V HN 0.260 nan 8.190 nan 0.000 0.424 16 V N 5.503 125.164 119.914 -0.421 0.000 2.370 16 V HA 0.486 4.619 4.120 0.021 0.000 0.279 16 V C -0.461 175.370 176.094 -0.439 0.000 1.029 16 V CA -0.336 61.815 62.300 -0.248 0.000 0.870 16 V CB 1.219 32.959 31.823 -0.138 0.000 0.984 16 V HN 0.655 nan 8.190 nan 0.000 0.451 17 F N 5.273 125.022 119.950 -0.334 0.000 2.408 17 F HA 0.602 5.142 4.527 0.022 0.000 0.344 17 F C 0.342 175.980 175.800 -0.271 0.000 1.112 17 F CA -0.484 57.079 58.000 -0.728 0.000 1.096 17 F CB 1.237 39.284 39.000 -1.587 0.000 1.129 17 F HN 0.256 nan 8.300 nan 0.000 0.486 18 I N 3.383 123.974 120.570 0.034 0.000 2.410 18 I HA 0.484 4.666 4.170 0.021 0.000 0.286 18 I C -0.044 176.323 176.117 0.416 0.000 1.009 18 I CA -0.814 60.592 61.300 0.177 0.000 1.111 18 I CB 1.347 39.442 38.000 0.159 0.000 1.262 18 I HN 0.661 nan 8.210 nan 0.000 0.443 19 A N 4.596 127.639 122.820 0.372 0.000 2.313 19 A HA 0.743 5.076 4.320 0.021 0.000 0.261 19 A C 0.657 178.285 177.584 0.072 0.000 1.090 19 A CA 0.041 52.191 52.037 0.190 0.000 0.807 19 A CB 0.361 19.344 19.000 -0.027 0.000 1.055 19 A HN 0.802 nan 8.150 nan 0.000 0.492 20 G N -0.737 108.061 108.800 -0.004 0.000 2.535 20 G HA2 0.447 4.419 3.960 0.021 0.000 0.282 20 G HA3 0.447 4.419 3.960 0.021 0.000 0.282 20 G C 0.291 175.225 174.900 0.056 0.000 1.350 20 G CA -0.673 44.451 45.100 0.041 0.000 1.039 20 G HN 0.970 nan 8.290 nan 0.000 0.509 21 R N -0.702 119.855 120.500 0.094 0.000 2.538 21 R HA 0.332 4.685 4.340 0.021 0.000 0.282 21 R C 1.375 177.726 176.300 0.085 0.000 1.009 21 R CA 1.329 57.496 56.100 0.111 0.000 1.063 21 R CB -0.221 30.168 30.300 0.150 0.000 0.945 21 R HN 1.310 nan 8.270 nan 0.000 0.414 22 G N 2.382 111.233 108.800 0.084 0.000 2.212 22 G HA2 -0.265 3.707 3.960 0.021 0.000 0.266 22 G HA3 -0.265 3.707 3.960 0.021 0.000 0.266 22 G C 0.283 175.225 174.900 0.069 0.000 0.978 22 G CA 0.070 45.215 45.100 0.075 0.000 0.632 22 G HN 0.964 nan 8.290 nan 0.000 0.537 23 G N 0.266 109.092 108.800 0.043 0.000 2.353 23 G HA2 0.770 4.742 3.960 0.021 0.000 0.284 23 G HA3 0.770 4.742 3.960 0.021 0.000 0.284 23 G C 0.350 175.280 174.900 0.050 0.000 1.172 23 G CA 0.797 45.916 45.100 0.032 0.000 0.854 23 G HN 1.377 nan 8.290 nan 0.000 0.485 24 A N 1.749 124.638 122.820 0.115 0.000 2.272 24 A HA 0.659 4.992 4.320 0.021 0.000 0.275 24 A C 1.874 179.533 177.584 0.126 0.000 1.096 24 A CA 0.294 52.395 52.037 0.106 0.000 0.822 24 A CB 0.405 19.479 19.000 0.123 0.000 1.088 24 A HN 1.223 nan 8.150 nan 0.000 0.495 25 G N -0.509 108.382 108.800 0.151 0.000 2.475 25 G HA2 -0.221 3.751 3.960 0.021 0.000 0.220 25 G HA3 -0.221 3.751 3.960 0.021 0.000 0.220 25 G C 1.413 176.563 174.900 0.415 0.000 1.125 25 G CA 1.005 46.280 45.100 0.292 0.000 0.755 25 G HN 0.783 nan 8.290 nan 0.000 0.565 26 R N 0.255 120.965 120.500 0.349 0.000 2.170 26 R HA -0.125 4.228 4.340 0.021 0.000 0.242 26 R C 2.937 179.592 176.300 0.591 0.000 1.145 26 R CA 1.679 58.040 56.100 0.436 0.000 0.984 26 R CB -0.817 29.611 30.300 0.212 0.000 0.869 26 R HN 0.577 nan 8.270 nan 0.000 0.455 27 T N -2.109 112.703 114.554 0.431 0.000 2.778 27 T HA -0.205 4.157 4.350 0.021 0.000 0.269 27 T C 1.419 176.217 174.700 0.163 0.000 1.050 27 T CA 1.190 63.421 62.100 0.219 0.000 1.137 27 T CB -0.380 68.344 68.868 -0.241 0.000 0.860 27 T HN 0.490 nan 8.240 nan 0.000 0.468 28 W N 0.498 121.911 121.300 0.189 0.000 3.139 28 W HA 0.280 4.951 4.660 0.019 0.000 0.260 28 W C 2.488 178.844 176.519 -0.271 0.000 1.312 28 W CA -0.349 56.905 57.345 -0.152 0.000 1.606 28 W CB -0.111 28.979 29.460 -0.616 0.000 1.118 28 W HN 0.372 nan 8.180 nan 0.000 0.675 29 H N -0.236 118.960 119.070 0.211 0.000 2.415 29 H HA 0.039 4.608 4.556 0.022 0.000 0.297 29 H C -0.651 174.694 175.328 0.029 0.000 1.048 29 H CA 1.087 57.201 56.048 0.110 0.000 1.365 29 H CB -1.491 28.344 29.762 0.122 0.000 1.421 29 H HN 0.063 nan 8.280 nan 0.000 0.533 30 P HA -0.104 nan 4.420 nan 0.000 0.217 30 P C 1.169 178.126 177.300 -0.571 0.000 1.150 30 P CA 1.486 64.426 63.100 -0.267 0.000 0.832 30 P CB 0.190 31.670 31.700 -0.366 0.000 0.787 31 H N -3.115 115.868 119.070 -0.145 0.000 3.091 31 H HA 0.250 4.819 4.556 0.021 0.000 0.249 31 H C 1.596 176.960 175.328 0.060 0.000 0.985 31 H CA 0.357 56.342 56.048 -0.105 0.000 1.177 31 H CB 0.435 30.030 29.762 -0.279 0.000 1.456 31 H HN 0.050 nan 8.280 nan 0.000 0.467 32 Q N 0.608 120.521 119.800 0.189 0.000 2.159 32 Q HA 0.042 4.395 4.340 0.021 0.000 0.194 32 Q C 2.547 178.625 176.000 0.130 0.000 0.968 32 Q CA 0.808 56.738 55.803 0.212 0.000 0.837 32 Q CB -0.205 28.621 28.738 0.147 0.000 0.920 32 Q HN 0.025 nan 8.270 nan 0.000 0.485 33 V N 2.081 121.900 119.914 -0.158 0.000 2.250 33 V HA -0.258 3.875 4.120 0.021 0.000 0.250 33 V C -0.941 175.236 176.094 0.138 0.000 1.060 33 V CA 2.411 64.638 62.300 -0.122 0.000 1.030 33 V CB -1.632 29.993 31.823 -0.330 0.000 0.643 33 V HN 0.288 nan 8.190 nan 0.000 0.445 34 P HA -0.151 nan 4.420 nan 0.000 0.215 34 P C 1.692 179.103 177.300 0.185 0.000 1.153 34 P CA 2.080 65.268 63.100 0.147 0.000 0.853 34 P CB -0.172 31.591 31.700 0.105 0.000 0.788 35 A N -1.579 121.378 122.820 0.228 0.000 1.898 35 A HA -0.157 4.175 4.320 0.021 0.000 0.216 35 A C 2.048 179.776 177.584 0.241 0.000 1.181 35 A CA 1.356 53.520 52.037 0.212 0.000 0.620 35 A CB -1.762 17.366 19.000 0.213 0.000 0.819 35 A HN 0.096 nan 8.150 nan 0.000 0.442 36 F N 0.004 120.069 119.950 0.192 0.000 2.146 36 F HA -0.087 4.451 4.527 0.018 0.000 0.298 36 F C 2.127 178.099 175.800 0.286 0.000 1.096 36 F CA 1.124 59.293 58.000 0.282 0.000 1.275 36 F CB -0.257 38.912 39.000 0.281 0.000 1.008 36 F HN 0.100 nan 8.300 nan 0.000 0.480 37 L N -0.429 121.018 121.223 0.373 0.000 2.042 37 L HA -0.248 4.105 4.340 0.021 0.000 0.210 37 L C 2.718 179.684 176.870 0.160 0.000 1.076 37 L CA 1.198 56.180 54.840 0.237 0.000 0.749 37 L CB -1.041 41.126 42.059 0.180 0.000 0.893 37 L HN 0.130 nan 8.230 nan 0.000 0.432 38 A N -0.142 122.763 122.820 0.143 0.000 2.019 38 A HA -0.079 4.253 4.320 0.021 0.000 0.219 38 A C 2.350 179.971 177.584 0.061 0.000 1.164 38 A CA 1.573 53.663 52.037 0.087 0.000 0.644 38 A CB -0.522 18.525 19.000 0.079 0.000 0.805 38 A HN 0.408 nan 8.150 nan 0.000 0.449 39 A N -2.076 120.797 122.820 0.089 0.000 2.218 39 A HA 0.424 4.757 4.320 0.021 0.000 0.209 39 A C 1.686 179.213 177.584 -0.096 0.000 1.168 39 A CA 1.188 53.247 52.037 0.036 0.000 0.804 39 A CB -0.656 18.411 19.000 0.113 0.000 0.834 39 A HN 1.823 nan 8.150 nan 0.000 0.482 40 G N -2.437 106.333 108.800 -0.049 0.000 2.144 40 G HA2 -0.236 3.737 3.960 0.021 0.000 0.218 40 G HA3 -0.236 3.737 3.960 0.021 0.000 0.218 40 G C -0.082 174.697 174.900 -0.201 0.000 0.988 40 G CA 0.066 45.083 45.100 -0.139 0.000 0.659 40 G HN 0.387 nan 8.290 nan 0.000 0.522 41 Y N 0.060 120.410 120.300 0.083 0.000 2.316 41 Y HA 0.631 5.194 4.550 0.022 0.000 0.324 41 Y C 1.113 177.074 175.900 0.101 0.000 1.267 41 Y CA -0.534 57.622 58.100 0.093 0.000 1.311 41 Y CB 0.661 39.232 38.460 0.185 0.000 1.267 41 Y HN 0.201 nan 8.280 nan 0.000 0.516 42 R N 1.432 122.073 120.500 0.235 0.000 2.312 42 R HA 0.561 4.914 4.340 0.021 0.000 0.311 42 R C -1.822 174.585 176.300 0.179 0.000 1.004 42 R CA -0.347 55.854 56.100 0.168 0.000 0.902 42 R CB 0.318 30.678 30.300 0.099 0.000 1.073 42 R HN 0.773 nan 8.270 nan 0.000 0.457 43 C N 6.284 125.700 119.300 0.194 0.000 2.322 43 C HA 0.546 5.018 4.460 0.021 0.000 0.324 43 C C -0.374 174.739 174.990 0.206 0.000 1.284 43 C CA -0.973 58.178 59.018 0.221 0.000 1.606 43 C CB 0.502 28.372 27.740 0.217 0.000 2.251 43 C HN 0.620 nan 8.230 nan 0.000 0.502 44 I N 4.029 124.724 120.570 0.208 0.000 2.378 44 I HA 0.492 4.674 4.170 0.021 0.000 0.291 44 I C 0.584 176.902 176.117 0.335 0.000 0.992 44 I CA 0.087 61.529 61.300 0.237 0.000 1.154 44 I CB 1.394 39.465 38.000 0.117 0.000 1.315 44 I HN 0.795 nan 8.210 nan 0.000 0.448 45 T N 3.377 118.168 114.554 0.395 0.000 2.924 45 T HA 0.897 5.259 4.350 0.021 0.000 0.291 45 T C -0.631 174.421 174.700 0.586 0.000 1.045 45 T CA -0.611 61.758 62.100 0.448 0.000 1.015 45 T CB 2.438 71.554 68.868 0.413 0.000 1.103 45 T HN 0.418 nan 8.240 nan 0.000 0.496 46 F N -1.573 118.554 119.950 0.295 0.000 2.741 46 F HA 0.693 5.232 4.527 0.020 0.000 0.313 46 F C -1.928 174.003 175.800 0.218 0.000 1.153 46 F CA -1.396 56.756 58.000 0.254 0.000 0.931 46 F CB 0.560 39.687 39.000 0.212 0.000 1.335 46 F HN 0.361 nan 8.300 nan 0.000 0.460 47 D N 2.248 122.783 120.400 0.226 0.000 2.380 47 D HA 0.224 4.877 4.640 0.021 0.000 0.230 47 D C -0.300 176.058 176.300 0.098 0.000 1.154 47 D CA -0.071 53.978 54.000 0.083 0.000 0.859 47 D CB 0.464 41.333 40.800 0.115 0.000 1.045 47 D HN 0.404 nan 8.370 nan 0.000 0.495 48 N N 1.400 120.045 118.700 -0.091 0.000 2.305 48 N HA -0.076 4.677 4.740 0.021 0.000 0.232 48 N C 0.656 176.167 175.510 0.002 0.000 1.274 48 N CA 0.146 53.201 53.050 0.009 0.000 0.870 48 N CB 0.643 39.109 38.487 -0.035 0.000 1.105 48 N HN 0.345 nan 8.380 nan 0.000 0.436 49 R N 0.194 120.640 120.500 -0.090 0.000 2.538 49 R HA 0.137 4.490 4.340 0.021 0.000 0.282 49 R C 0.924 177.007 176.300 -0.362 0.000 1.009 49 R CA 1.188 57.083 56.100 -0.343 0.000 1.063 49 R CB -0.220 29.660 30.300 -0.701 0.000 0.945 49 R HN 0.807 nan 8.270 nan 0.000 0.414 50 G N 3.704 112.393 108.800 -0.185 0.000 2.179 50 G HA2 -0.172 3.801 3.960 0.021 0.000 0.220 50 G HA3 -0.172 3.801 3.960 0.021 0.000 0.220 50 G C -0.240 174.717 174.900 0.096 0.000 0.990 50 G CA -0.137 45.017 45.100 0.090 0.000 0.646 50 G HN 0.459 nan 8.290 nan 0.000 0.517 51 I N 0.887 121.486 120.570 0.050 0.000 2.474 51 I HA 0.639 4.821 4.170 0.021 0.000 0.294 51 I C 1.437 177.585 176.117 0.052 0.000 1.005 51 I CA 0.536 61.871 61.300 0.058 0.000 1.113 51 I CB 0.571 38.602 38.000 0.051 0.000 1.289 51 I HN 1.095 nan 8.210 nan 0.000 0.436 52 G N 5.094 113.926 108.800 0.053 0.000 2.596 52 G HA2 -0.335 3.637 3.960 0.021 0.000 0.304 52 G HA3 -0.335 3.637 3.960 0.021 0.000 0.304 52 G C 1.083 176.008 174.900 0.042 0.000 1.189 52 G CA 1.070 46.196 45.100 0.044 0.000 0.986 52 G HN 0.916 nan 8.290 nan 0.000 0.548 53 A N -0.719 122.124 122.820 0.040 0.000 2.032 53 A HA 0.175 4.508 4.320 0.021 0.000 0.221 53 A C 2.308 179.915 177.584 0.038 0.000 1.165 53 A CA 3.473 55.532 52.037 0.037 0.000 0.645 53 A CB -0.843 18.179 19.000 0.037 0.000 0.807 53 A HN 2.223 nan 8.150 nan 0.000 0.453 54 T N -1.983 112.593 114.554 0.037 0.000 3.243 54 T HA 0.256 4.618 4.350 0.021 0.000 0.264 54 T C 0.951 175.684 174.700 0.056 0.000 1.000 54 T CA 0.415 62.534 62.100 0.031 0.000 0.901 54 T CB -0.074 68.786 68.868 -0.013 0.000 1.083 54 T HN 0.738 nan 8.240 nan 0.000 0.559 55 E N 1.380 121.619 120.200 0.066 0.000 2.338 55 E HA -0.108 4.254 4.350 0.021 0.000 0.197 55 E C 1.232 177.897 176.600 0.108 0.000 1.007 55 E CA 0.662 57.115 56.400 0.088 0.000 0.849 55 E CB -0.231 29.514 29.700 0.075 0.000 0.774 55 E HN 0.338 nan 8.360 nan 0.000 0.506 56 N N 0.879 119.637 118.700 0.098 0.000 2.280 56 N HA 0.153 4.906 4.740 0.021 0.000 0.192 56 N C -0.240 175.348 175.510 0.131 0.000 1.109 56 N CA 0.517 53.630 53.050 0.105 0.000 0.855 56 N CB 0.768 39.303 38.487 0.080 0.000 0.974 56 N HN 0.228 nan 8.380 nan 0.000 0.482 57 A N 1.553 124.473 122.820 0.167 0.000 2.462 57 A HA 0.270 4.602 4.320 0.021 0.000 0.243 57 A C 0.605 178.406 177.584 0.362 0.000 1.076 57 A CA 0.085 52.269 52.037 0.244 0.000 0.773 57 A CB 0.232 19.349 19.000 0.194 0.000 1.010 57 A HN 0.401 nan 8.150 nan 0.000 0.493 58 E N 0.396 120.764 120.200 0.280 0.000 2.458 58 E HA 0.612 4.974 4.350 0.021 0.000 0.278 58 E C 0.406 177.043 176.600 0.061 0.000 1.004 58 E CA -0.850 55.604 56.400 0.090 0.000 0.823 58 E CB 0.644 30.348 29.700 0.007 0.000 1.396 58 E HN 1.780 nan 8.360 nan 0.000 0.463 59 G N 0.169 108.898 108.800 -0.118 0.000 2.168 59 G HA2 -0.314 3.658 3.960 0.021 0.000 0.263 59 G HA3 -0.314 3.658 3.960 0.021 0.000 0.263 59 G C -0.047 174.852 174.900 -0.002 0.000 0.977 59 G CA 0.854 45.919 45.100 -0.058 0.000 0.659 59 G HN 0.571 nan 8.290 nan 0.000 0.533 60 F N 0.976 120.945 119.950 0.031 0.000 2.370 60 F HA 0.844 5.383 4.527 0.020 0.000 0.319 60 F C 0.580 176.407 175.800 0.046 0.000 1.129 60 F CA -0.349 57.675 58.000 0.040 0.000 1.109 60 F CB 0.910 39.938 39.000 0.046 0.000 1.262 60 F HN 0.384 nan 8.300 nan 0.000 0.534 61 T N -3.038 111.690 114.554 0.289 0.000 2.864 61 T HA 0.304 4.666 4.350 0.021 0.000 0.289 61 T C 0.607 175.457 174.700 0.251 0.000 1.082 61 T CA -0.283 61.924 62.100 0.178 0.000 1.009 61 T CB 1.023 69.959 68.868 0.113 0.000 1.234 61 T HN 0.644 nan 8.240 nan 0.000 0.526 62 T N 1.165 115.844 114.554 0.209 0.000 2.685 62 T HA -0.168 4.195 4.350 0.021 0.000 0.268 62 T C 2.014 176.783 174.700 0.115 0.000 1.034 62 T CA 1.662 63.877 62.100 0.193 0.000 1.149 62 T CB -0.387 68.616 68.868 0.224 0.000 0.860 62 T HN 0.531 nan 8.240 nan 0.000 0.449 63 Q N 0.640 120.499 119.800 0.098 0.000 2.084 63 Q HA -0.071 4.282 4.340 0.021 0.000 0.202 63 Q C 2.687 178.729 176.000 0.069 0.000 0.978 63 Q CA 1.517 57.356 55.803 0.061 0.000 0.844 63 Q CB -1.095 27.674 28.738 0.052 0.000 0.898 63 Q HN 0.585 nan 8.270 nan 0.000 0.426 64 T N 1.350 115.970 114.554 0.110 0.000 2.684 64 T HA -0.149 4.213 4.350 0.021 0.000 0.267 64 T C 1.994 176.738 174.700 0.072 0.000 1.036 64 T CA 1.574 63.735 62.100 0.102 0.000 1.148 64 T CB -0.196 68.775 68.868 0.172 0.000 0.863 64 T HN 0.240 nan 8.240 nan 0.000 0.436 65 M N 0.504 120.170 119.600 0.109 0.000 2.200 65 M HA -0.035 4.458 4.480 0.021 0.000 0.265 65 M C 2.529 178.870 176.300 0.068 0.000 1.066 65 M CA 0.975 56.330 55.300 0.092 0.000 1.127 65 M CB -0.609 32.082 32.600 0.151 0.000 1.379 65 M HN 0.078 nan 8.290 nan 0.000 0.420 66 V N 0.759 120.699 119.914 0.042 0.000 2.287 66 V HA -0.288 3.845 4.120 0.021 0.000 0.248 66 V C 2.682 178.770 176.094 -0.010 0.000 1.053 66 V CA 2.177 64.478 62.300 0.002 0.000 1.027 66 V CB -1.174 30.634 31.823 -0.026 0.000 0.646 66 V HN 0.530 nan 8.190 nan 0.000 0.447 67 A N -0.341 122.478 122.820 -0.003 0.000 1.933 67 A HA -0.252 4.080 4.320 0.021 0.000 0.218 67 A C 1.993 179.554 177.584 -0.039 0.000 1.175 67 A CA 1.981 54.008 52.037 -0.018 0.000 0.628 67 A CB -0.610 18.388 19.000 -0.003 0.000 0.814 67 A HN 0.555 nan 8.150 nan 0.000 0.444 68 D N -0.434 119.950 120.400 -0.027 0.000 2.117 68 D HA -0.098 4.554 4.640 0.021 0.000 0.197 68 D C 2.027 178.247 176.300 -0.134 0.000 0.987 68 D CA 1.921 55.889 54.000 -0.054 0.000 0.829 68 D CB -0.633 40.166 40.800 -0.003 0.000 0.961 68 D HN 0.428 nan 8.370 nan 0.000 0.460 69 T N 0.749 115.242 114.554 -0.102 0.000 2.777 69 T HA -0.061 4.302 4.350 0.021 0.000 0.266 69 T C 2.066 176.649 174.700 -0.195 0.000 1.040 69 T CA 1.392 63.379 62.100 -0.188 0.000 1.141 69 T CB -0.294 68.558 68.868 -0.027 0.000 0.868 69 T HN 0.179 nan 8.240 nan 0.000 0.444 70 A N 1.690 124.437 122.820 -0.121 0.000 1.908 70 A HA 0.092 4.424 4.320 0.021 0.000 0.218 70 A C 2.663 180.170 177.584 -0.128 0.000 1.181 70 A CA 1.933 53.905 52.037 -0.109 0.000 0.627 70 A CB -1.183 17.774 19.000 -0.072 0.000 0.818 70 A HN 0.513 nan 8.150 nan 0.000 0.445 71 A N -0.698 122.046 122.820 -0.127 0.000 1.933 71 A HA -0.021 4.311 4.320 0.021 0.000 0.218 71 A C 2.126 179.600 177.584 -0.183 0.000 1.175 71 A CA 1.732 53.692 52.037 -0.127 0.000 0.628 71 A CB -0.559 18.380 19.000 -0.102 0.000 0.814 71 A HN 0.715 nan 8.150 nan 0.000 0.444 72 L N -0.100 120.964 121.223 -0.266 0.000 2.027 72 L HA -0.075 4.277 4.340 0.021 0.000 0.206 72 L C 2.203 178.885 176.870 -0.314 0.000 1.074 72 L CA 1.737 56.354 54.840 -0.370 0.000 0.745 72 L CB -0.447 41.255 42.059 -0.595 0.000 0.898 72 L HN 0.418 nan 8.230 nan 0.000 0.433 73 I N -0.541 119.876 120.570 -0.255 0.000 2.226 73 I HA -0.289 3.893 4.170 0.021 0.000 0.245 73 I C 2.403 178.429 176.117 -0.152 0.000 1.100 73 I CA 1.414 62.599 61.300 -0.192 0.000 1.374 73 I CB -0.276 37.632 38.000 -0.155 0.000 1.057 73 I HN 0.371 nan 8.210 nan 0.000 0.413 74 E N 0.288 120.406 120.200 -0.137 0.000 2.017 74 E HA -0.195 4.168 4.350 0.021 0.000 0.193 74 E C 2.124 178.661 176.600 -0.104 0.000 0.997 74 E CA 2.034 58.372 56.400 -0.104 0.000 0.804 74 E CB -0.169 29.479 29.700 -0.086 0.000 0.757 74 E HN 0.393 nan 8.360 nan 0.000 0.448 75 T N 1.409 115.889 114.554 -0.124 0.000 2.778 75 T HA -0.141 4.221 4.350 0.021 0.000 0.269 75 T C 1.718 176.345 174.700 -0.120 0.000 1.050 75 T CA 0.912 62.943 62.100 -0.114 0.000 1.137 75 T CB -0.111 68.679 68.868 -0.129 0.000 0.860 75 T HN 0.087 nan 8.240 nan 0.000 0.468 76 L N 0.601 121.726 121.223 -0.164 0.000 2.558 76 L HA 0.145 4.497 4.340 0.021 0.000 0.225 76 L C 0.716 177.534 176.870 -0.087 0.000 1.128 76 L CA 0.100 54.857 54.840 -0.139 0.000 0.868 76 L CB -0.341 41.600 42.059 -0.198 0.000 1.006 76 L HN 0.210 nan 8.230 nan 0.000 0.454 77 D N 1.083 121.433 120.400 -0.083 0.000 2.705 77 D HA -0.224 4.429 4.640 0.021 0.000 0.240 77 D C 0.508 176.772 176.300 -0.060 0.000 1.137 77 D CA 0.697 54.660 54.000 -0.062 0.000 0.677 77 D CB -0.838 39.937 40.800 -0.043 0.000 1.049 77 D HN 0.588 nan 8.370 nan 0.000 0.427 78 I N -3.129 117.395 120.570 -0.076 0.000 3.833 78 I HA 0.573 4.756 4.170 0.021 0.000 0.328 78 I C 0.618 176.690 176.117 -0.076 0.000 1.554 78 I CA -0.675 60.582 61.300 -0.073 0.000 1.116 78 I CB 0.403 38.354 38.000 -0.082 0.000 1.182 78 I HN 0.180 nan 8.210 nan 0.000 0.459 79 A N 3.516 126.294 122.820 -0.070 0.000 2.366 79 A HA 0.679 5.012 4.320 0.021 0.000 0.272 79 A C -2.191 175.361 177.584 -0.053 0.000 1.135 79 A CA -0.906 51.092 52.037 -0.065 0.000 0.804 79 A CB -0.320 18.643 19.000 -0.061 0.000 1.064 79 A HN 0.337 nan 8.150 nan 0.000 0.499 80 P HA 0.608 nan 4.420 nan 0.000 0.286 80 P C -0.652 176.604 177.300 -0.073 0.000 1.261 80 P CA -0.247 62.818 63.100 -0.058 0.000 0.821 80 P CB 1.754 33.427 31.700 -0.046 0.000 1.013 81 A N 2.822 125.588 122.820 -0.091 0.000 2.330 81 A HA 0.587 4.920 4.320 0.021 0.000 0.329 81 A C 0.104 177.599 177.584 -0.149 0.000 1.135 81 A CA -0.922 51.041 52.037 -0.124 0.000 0.817 81 A CB 0.918 19.836 19.000 -0.138 0.000 1.269 81 A HN 0.490 nan 8.150 nan 0.000 0.469 82 R N -0.098 120.261 120.500 -0.236 0.000 2.594 82 R HA 0.481 4.833 4.340 0.021 0.000 0.272 82 R C -1.071 175.042 176.300 -0.310 0.000 1.074 82 R CA -0.038 55.863 56.100 -0.332 0.000 1.105 82 R CB 0.891 30.720 30.300 -0.786 0.000 1.008 82 R HN 0.420 nan 8.270 nan 0.000 0.472 83 V N 3.175 122.991 119.914 -0.163 0.000 2.709 83 V HA 0.347 4.479 4.120 0.021 0.000 0.308 83 V C -0.675 175.316 176.094 -0.172 0.000 1.062 83 V CA -0.773 61.402 62.300 -0.208 0.000 0.901 83 V CB 2.292 34.042 31.823 -0.123 0.000 1.003 83 V HN 0.414 nan 8.190 nan 0.000 0.425 84 V N 3.283 122.939 119.914 -0.430 0.000 2.444 84 V HA 0.887 5.019 4.120 0.021 0.000 0.294 84 V C 0.398 176.297 176.094 -0.325 0.000 1.022 84 V CA -0.136 61.920 62.300 -0.407 0.000 0.850 84 V CB 1.766 33.125 31.823 -0.774 0.000 0.992 84 V HN 1.010 nan 8.190 nan 0.000 0.426 85 G N 2.644 111.373 108.800 -0.118 0.000 2.571 85 G HA2 0.653 4.625 3.960 0.021 0.000 0.304 85 G HA3 0.653 4.625 3.960 0.021 0.000 0.304 85 G C -1.805 173.144 174.900 0.083 0.000 1.314 85 G CA -0.665 44.448 45.100 0.022 0.000 0.975 85 G HN 0.641 nan 8.290 nan 0.000 0.485 86 V N 1.743 121.748 119.914 0.151 0.000 2.604 86 V HA 0.700 4.833 4.120 0.021 0.000 0.305 86 V C 0.999 177.121 176.094 0.047 0.000 1.043 86 V CA 0.989 63.316 62.300 0.045 0.000 0.888 86 V CB 1.148 32.894 31.823 -0.128 0.000 0.995 86 V HN 1.708 nan 8.190 nan 0.000 0.429 87 S N 4.683 120.413 115.700 0.049 0.000 4.137 87 S HA -0.395 4.088 4.470 0.021 0.000 0.550 87 S C 1.575 176.247 174.600 0.119 0.000 1.887 87 S CA 2.682 60.934 58.200 0.087 0.000 4.230 87 S CB -1.481 61.792 63.200 0.122 0.000 0.378 87 S HN 1.233 nan 8.310 nan 0.000 0.490 88 M N 1.173 120.850 119.600 0.128 0.000 2.108 88 M HA -0.137 4.355 4.480 0.021 0.000 0.257 88 M C 2.013 178.437 176.300 0.206 0.000 1.071 88 M CA 2.752 58.166 55.300 0.190 0.000 1.093 88 M CB -1.150 31.554 32.600 0.173 0.000 1.345 88 M HN 0.702 nan 8.290 nan 0.000 0.403 89 G N -0.729 108.161 108.800 0.150 0.000 2.442 89 G HA2 -0.174 3.798 3.960 0.021 0.000 0.219 89 G HA3 -0.174 3.798 3.960 0.021 0.000 0.219 89 G C 1.467 176.433 174.900 0.110 0.000 1.141 89 G CA 1.016 46.199 45.100 0.140 0.000 0.763 89 G HN 0.663 nan 8.290 nan 0.000 0.554 90 A N 0.225 123.106 122.820 0.102 0.000 1.930 90 A HA 0.126 4.458 4.320 0.021 0.000 0.217 90 A C 2.141 179.779 177.584 0.090 0.000 1.175 90 A CA 1.445 53.516 52.037 0.056 0.000 0.627 90 A CB -0.500 18.518 19.000 0.031 0.000 0.815 90 A HN 0.347 nan 8.150 nan 0.000 0.443 91 F N 0.831 120.787 119.950 0.010 0.000 2.102 91 F HA -0.150 4.387 4.527 0.017 0.000 0.298 91 F C 1.957 177.782 175.800 0.042 0.000 1.105 91 F CA 1.450 59.471 58.000 0.034 0.000 1.239 91 F CB -0.389 38.650 39.000 0.065 0.000 0.991 91 F HN 0.181 nan 8.300 nan 0.000 0.474 92 I N 0.097 120.659 120.570 -0.013 0.000 2.208 92 I HA -0.349 3.834 4.170 0.021 0.000 0.245 92 I C 2.654 178.705 176.117 -0.110 0.000 1.097 92 I CA 1.329 62.576 61.300 -0.088 0.000 1.363 92 I CB -0.954 37.082 38.000 0.060 0.000 1.051 92 I HN 0.220 nan 8.210 nan 0.000 0.413 93 A N 0.076 122.856 122.820 -0.067 0.000 1.902 93 A HA -0.259 4.073 4.320 0.021 0.000 0.217 93 A C 2.248 179.741 177.584 -0.153 0.000 1.181 93 A CA 1.576 53.561 52.037 -0.087 0.000 0.623 93 A CB -0.619 18.339 19.000 -0.070 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.443 94 Q N -0.588 119.081 119.800 -0.218 0.000 2.030 94 Q HA -0.202 4.151 4.340 0.021 0.000 0.204 94 Q C 2.015 177.855 176.000 -0.267 0.000 0.986 94 Q CA 1.682 57.265 55.803 -0.367 0.000 0.843 94 Q CB -0.188 28.240 28.738 -0.517 0.000 0.904 94 Q HN 0.586 nan 8.270 nan 0.000 0.420 95 E N 0.413 120.446 120.200 -0.279 0.000 2.150 95 E HA -0.158 4.204 4.350 0.021 0.000 0.193 95 E C 1.979 178.509 176.600 -0.117 0.000 0.985 95 E CA 0.566 56.844 56.400 -0.203 0.000 0.814 95 E CB -0.156 29.300 29.700 -0.406 0.000 0.752 95 E HN 0.231 nan 8.360 nan 0.000 0.466 96 L N 0.293 121.444 121.223 -0.119 0.000 2.093 96 L HA -0.061 4.291 4.340 0.021 0.000 0.208 96 L C 2.222 179.055 176.870 -0.062 0.000 1.085 96 L CA 1.427 56.221 54.840 -0.077 0.000 0.755 96 L CB -0.288 41.729 42.059 -0.070 0.000 0.904 96 L HN 0.039 nan 8.230 nan 0.000 0.435 97 M N -1.989 117.566 119.600 -0.075 0.000 2.296 97 M HA -0.158 4.335 4.480 0.021 0.000 0.265 97 M C 2.032 178.320 176.300 -0.021 0.000 1.064 97 M CA 1.099 56.367 55.300 -0.054 0.000 1.109 97 M CB -0.248 32.306 32.600 -0.077 0.000 1.396 97 M HN 0.158 nan 8.290 nan 0.000 0.430 98 V N 0.052 119.964 119.914 -0.003 0.000 2.295 98 V HA -0.203 3.929 4.120 0.021 0.000 0.246 98 V C 2.309 178.412 176.094 0.016 0.000 1.049 98 V CA 2.017 64.341 62.300 0.040 0.000 1.024 98 V CB -0.732 31.147 31.823 0.093 0.000 0.648 98 V HN 0.499 nan 8.190 nan 0.000 0.447 99 V N -2.349 117.563 119.914 -0.003 0.000 2.992 99 V HA 0.498 4.630 4.120 0.021 0.000 0.250 99 V C 1.123 177.210 176.094 -0.013 0.000 1.090 99 V CA 0.988 63.284 62.300 -0.007 0.000 1.101 99 V CB 0.019 31.835 31.823 -0.011 0.000 0.743 99 V HN 0.418 nan 8.190 nan 0.000 0.468 100 A N 0.897 123.704 122.820 -0.020 0.000 3.453 100 A HA 0.620 4.952 4.320 0.021 0.000 0.262 100 A C -1.446 176.121 177.584 -0.027 0.000 1.026 100 A CA -0.524 51.498 52.037 -0.025 0.000 0.938 100 A CB 0.212 19.193 19.000 -0.033 0.000 1.246 100 A HN 0.335 nan 8.150 nan 0.000 0.546 101 P HA -0.194 nan 4.420 nan 0.000 0.225 101 P C 1.120 178.408 177.300 -0.020 0.000 1.148 101 P CA 1.258 64.347 63.100 -0.018 0.000 0.779 101 P CB 0.222 31.918 31.700 -0.007 0.000 0.780 102 E N 0.726 120.913 120.200 -0.022 0.000 2.347 102 E HA -0.100 4.263 4.350 0.021 0.000 0.196 102 E C 1.708 178.288 176.600 -0.034 0.000 1.008 102 E CA 0.703 57.088 56.400 -0.024 0.000 0.852 102 E CB -0.960 28.726 29.700 -0.023 0.000 0.783 102 E HN 0.331 nan 8.360 nan 0.000 0.505 103 L N 0.900 122.099 121.223 -0.041 0.000 2.558 103 L HA 0.163 4.515 4.340 0.021 0.000 0.225 103 L C 0.310 177.145 176.870 -0.059 0.000 1.128 103 L CA -0.004 54.803 54.840 -0.054 0.000 0.868 103 L CB 0.541 42.562 42.059 -0.062 0.000 1.006 103 L HN -0.118 nan 8.230 nan 0.000 0.454 104 V N -0.626 119.259 119.914 -0.047 0.000 2.482 104 V HA 0.136 4.268 4.120 0.021 0.000 0.295 104 V C 0.837 176.916 176.094 -0.024 0.000 1.026 104 V CA -0.116 62.158 62.300 -0.044 0.000 0.856 104 V CB 1.806 33.605 31.823 -0.040 0.000 1.001 104 V HN 0.201 nan 8.190 nan 0.000 0.424 105 S N 3.027 118.712 115.700 -0.026 0.000 2.388 105 S HA 0.126 4.608 4.470 0.021 0.000 0.223 105 S C 0.750 175.373 174.600 0.038 0.000 1.034 105 S CA 0.586 58.782 58.200 -0.008 0.000 0.963 105 S CB 0.126 63.308 63.200 -0.030 0.000 0.827 105 S HN 1.173 nan 8.310 nan 0.000 0.481 106 S N -0.470 115.281 115.700 0.084 0.000 2.611 106 S HA 0.818 5.301 4.470 0.021 0.000 0.268 106 S C -1.157 173.645 174.600 0.336 0.000 1.156 106 S CA -0.521 57.819 58.200 0.234 0.000 0.817 106 S CB 1.190 64.565 63.200 0.292 0.000 1.122 106 S HN 1.266 nan 8.310 nan 0.000 0.466 107 A N 0.424 123.480 122.820 0.394 0.000 2.572 107 A HA 0.814 5.146 4.320 0.021 0.000 0.295 107 A C -1.452 176.149 177.584 0.028 0.000 1.072 107 A CA -0.777 51.394 52.037 0.223 0.000 0.691 107 A CB 1.638 20.661 19.000 0.038 0.000 1.291 107 A HN 1.321 nan 8.150 nan 0.000 0.404 108 V N 1.675 121.550 119.914 -0.064 0.000 2.495 108 V HA 0.546 4.679 4.120 0.021 0.000 0.298 108 V C -0.666 175.323 176.094 -0.176 0.000 1.031 108 V CA -0.303 61.835 62.300 -0.270 0.000 0.871 108 V CB 1.334 32.978 31.823 -0.297 0.000 0.988 108 V HN 0.687 nan 8.190 nan 0.000 0.432 109 L N 5.666 126.768 121.223 -0.200 0.000 2.342 109 L HA 0.617 4.970 4.340 0.021 0.000 0.276 109 L C -0.426 176.347 176.870 -0.161 0.000 0.997 109 L CA -0.258 54.498 54.840 -0.140 0.000 0.838 109 L CB 1.593 43.573 42.059 -0.133 0.000 1.224 109 L HN 0.490 nan 8.230 nan 0.000 0.416 110 M N 2.690 122.215 119.600 -0.125 0.000 2.404 110 M HA 0.533 5.025 4.480 0.021 0.000 0.338 110 M C 0.716 176.909 176.300 -0.179 0.000 1.150 110 M CA -0.574 54.598 55.300 -0.214 0.000 1.016 110 M CB 1.895 34.457 32.600 -0.063 0.000 1.672 110 M HN 0.743 nan 8.290 nan 0.000 0.448 111 A N 1.653 124.272 122.820 -0.335 0.000 2.362 111 A HA -0.135 4.197 4.320 0.021 0.000 0.290 111 A C 0.102 177.672 177.584 -0.022 0.000 1.441 111 A CA 1.255 53.221 52.037 -0.118 0.000 0.743 111 A CB -1.873 17.186 19.000 0.098 0.000 1.125 111 A HN 0.876 nan 8.150 nan 0.000 0.378 112 T N -0.082 114.438 114.554 -0.057 0.000 2.927 112 T HA 0.857 5.220 4.350 0.021 0.000 0.286 112 T C -0.115 174.562 174.700 -0.039 0.000 1.040 112 T CA 0.019 62.108 62.100 -0.019 0.000 1.010 112 T CB 0.732 69.596 68.868 -0.006 0.000 1.177 112 T HN 1.441 nan 8.240 nan 0.000 0.546 113 R N -0.263 120.234 120.500 -0.004 0.000 2.734 113 R HA 0.623 4.975 4.340 0.021 0.000 0.271 113 R C -0.333 176.027 176.300 0.099 0.000 1.021 113 R CA -0.927 55.159 56.100 -0.023 0.000 0.893 113 R CB 0.914 31.148 30.300 -0.109 0.000 1.244 113 R HN 0.769 nan 8.270 nan 0.000 0.464 114 G N 0.933 109.802 108.800 0.115 0.000 3.839 114 G HA2 0.244 4.217 3.960 0.021 0.000 0.286 114 G HA3 0.244 4.217 3.960 0.021 0.000 0.286 114 G C -0.263 174.667 174.900 0.050 0.000 1.005 114 G CA -0.354 44.890 45.100 0.241 0.000 0.824 114 G HN 0.703 nan 8.290 nan 0.000 0.489 115 R N -1.610 118.879 120.500 -0.018 0.000 2.747 115 R HA 0.553 4.906 4.340 0.021 0.000 0.272 115 R C -1.629 174.627 176.300 -0.073 0.000 1.032 115 R CA -1.089 54.984 56.100 -0.044 0.000 0.896 115 R CB 0.668 30.950 30.300 -0.030 0.000 1.253 115 R HN -0.005 nan 8.270 nan 0.000 0.461 116 L N 3.406 124.595 121.223 -0.057 0.000 2.422 116 L HA 0.209 4.562 4.340 0.021 0.000 0.256 116 L C -0.501 176.353 176.870 -0.026 0.000 1.202 116 L CA -0.197 54.611 54.840 -0.053 0.000 1.119 116 L CB -0.350 41.685 42.059 -0.040 0.000 1.383 116 L HN 0.673 nan 8.230 nan 0.000 0.411 117 D N 1.567 121.950 120.400 -0.027 0.000 2.371 117 D HA 0.022 4.675 4.640 0.021 0.000 0.242 117 D C 0.613 176.925 176.300 0.021 0.000 1.218 117 D CA -0.542 53.459 54.000 0.003 0.000 0.945 117 D CB 0.876 41.673 40.800 -0.005 0.000 1.137 117 D HN 0.255 nan 8.370 nan 0.000 0.464 118 R N 0.502 121.027 120.500 0.042 0.000 2.096 118 R HA -0.095 4.258 4.340 0.021 0.000 0.235 118 R C 2.103 178.460 176.300 0.096 0.000 1.127 118 R CA 1.376 57.504 56.100 0.046 0.000 0.968 118 R CB -1.062 29.255 30.300 0.028 0.000 0.861 118 R HN 0.687 nan 8.270 nan 0.000 0.440 119 A N 1.290 124.172 122.820 0.102 0.000 1.908 119 A HA -0.232 4.101 4.320 0.021 0.000 0.218 119 A C 2.262 179.922 177.584 0.126 0.000 1.181 119 A CA 1.812 53.925 52.037 0.127 0.000 0.627 119 A CB -0.395 18.639 19.000 0.056 0.000 0.818 119 A HN 0.158 nan 8.150 nan 0.000 0.445 120 R N -0.108 120.426 120.500 0.056 0.000 2.092 120 R HA -0.098 4.255 4.340 0.021 0.000 0.231 120 R C 2.222 178.618 176.300 0.159 0.000 1.119 120 R CA 2.000 58.142 56.100 0.069 0.000 0.970 120 R CB -0.609 29.678 30.300 -0.021 0.000 0.864 120 R HN 0.690 nan 8.270 nan 0.000 0.440 121 Q N -1.126 118.745 119.800 0.118 0.000 2.096 121 Q HA -0.166 4.186 4.340 0.021 0.000 0.204 121 Q C 1.714 177.838 176.000 0.207 0.000 0.982 121 Q CA 1.504 57.376 55.803 0.114 0.000 0.850 121 Q CB -0.266 28.504 28.738 0.054 0.000 0.901 121 Q HN 0.270 nan 8.270 nan 0.000 0.422 122 F N 0.228 120.215 119.950 0.061 0.000 2.163 122 F HA -0.148 4.391 4.527 0.019 0.000 0.297 122 F C 1.916 177.762 175.800 0.076 0.000 1.094 122 F CA 0.585 58.618 58.000 0.054 0.000 1.290 122 F CB -0.697 38.336 39.000 0.054 0.000 1.017 122 F HN 0.026 nan 8.300 nan 0.000 0.483 123 F N 1.576 121.588 119.950 0.103 0.000 2.069 123 F HA -0.295 4.247 4.527 0.024 0.000 0.298 123 F C 2.235 178.031 175.800 -0.006 0.000 1.113 123 F CA 2.108 60.091 58.000 -0.029 0.000 1.214 123 F CB -0.801 38.165 39.000 -0.057 0.000 0.978 123 F HN -0.093 nan 8.300 nan 0.000 0.474 124 N N 0.910 119.671 118.700 0.102 0.000 2.061 124 N HA -0.213 4.539 4.740 0.021 0.000 0.193 124 N C 1.806 177.272 175.510 -0.073 0.000 1.030 124 N CA 1.894 54.929 53.050 -0.025 0.000 0.856 124 N CB -0.492 38.029 38.487 0.057 0.000 1.023 124 N HN 0.408 nan 8.380 nan 0.000 0.424 125 K N 0.485 120.897 120.400 0.021 0.000 2.057 125 K HA 0.045 4.377 4.320 0.021 0.000 0.206 125 K C 2.110 178.707 176.600 -0.005 0.000 1.050 125 K CA 1.129 57.438 56.287 0.037 0.000 0.935 125 K CB -0.140 32.428 32.500 0.114 0.000 0.715 125 K HN 0.141 nan 8.250 nan 0.000 0.439 126 A N 1.855 124.652 122.820 -0.038 0.000 1.877 126 A HA -0.182 4.150 4.320 0.021 0.000 0.216 126 A C 1.990 179.472 177.584 -0.169 0.000 1.186 126 A CA 1.419 53.389 52.037 -0.110 0.000 0.620 126 A CB -0.299 18.574 19.000 -0.212 0.000 0.822 126 A HN 0.180 nan 8.150 nan 0.000 0.443 127 E N -0.061 119.951 120.200 -0.313 0.000 2.077 127 E HA -0.143 4.220 4.350 0.021 0.000 0.193 127 E C 2.339 178.855 176.600 -0.140 0.000 0.989 127 E CA 1.246 57.459 56.400 -0.312 0.000 0.800 127 E CB -0.539 28.811 29.700 -0.584 0.000 0.746 127 E HN 0.577 nan 8.360 nan 0.000 0.452 128 A N 1.338 124.090 122.820 -0.114 0.000 1.930 128 A HA -0.206 4.126 4.320 0.021 0.000 0.217 128 A C 2.109 179.716 177.584 0.038 0.000 1.175 128 A CA 1.593 53.614 52.037 -0.026 0.000 0.627 128 A CB -0.406 18.573 19.000 -0.034 0.000 0.815 128 A HN 0.265 nan 8.150 nan 0.000 0.443 129 E N -0.604 119.597 120.200 0.002 0.000 2.047 129 E HA -0.186 4.177 4.350 0.021 0.000 0.191 129 E C 1.916 178.522 176.600 0.009 0.000 0.987 129 E CA 1.219 57.625 56.400 0.009 0.000 0.799 129 E CB -0.181 29.520 29.700 0.001 0.000 0.752 129 E HN 0.426 nan 8.360 nan 0.000 0.449 130 L N 0.484 121.705 121.223 -0.003 0.000 2.012 130 L HA -0.213 4.140 4.340 0.021 0.000 0.210 130 L C 2.225 179.110 176.870 0.025 0.000 1.073 130 L CA 1.895 56.733 54.840 -0.003 0.000 0.748 130 L CB -0.894 41.154 42.059 -0.019 0.000 0.891 130 L HN 0.270 nan 8.230 nan 0.000 0.431 131 Y N 0.454 120.718 120.300 -0.060 0.000 2.097 131 Y HA -0.283 4.280 4.550 0.021 0.000 0.282 131 Y C 2.317 178.196 175.900 -0.035 0.000 1.152 131 Y CA 2.249 60.322 58.100 -0.046 0.000 1.136 131 Y CB -0.368 38.062 38.460 -0.051 0.000 0.975 131 Y HN 0.313 nan 8.280 nan 0.000 0.498 132 D N -0.877 119.545 120.400 0.038 0.000 2.219 132 D HA -0.147 4.506 4.640 0.021 0.000 0.205 132 D C 2.405 178.653 176.300 -0.087 0.000 0.970 132 D CA 1.464 55.444 54.000 -0.033 0.000 0.851 132 D CB -0.439 40.385 40.800 0.040 0.000 0.943 132 D HN 0.487 nan 8.370 nan 0.000 0.488 133 S N -0.608 115.050 115.700 -0.070 0.000 2.453 133 S HA 0.048 4.531 4.470 0.021 0.000 0.231 133 S C 1.935 176.478 174.600 -0.096 0.000 1.005 133 S CA 1.250 59.409 58.200 -0.068 0.000 0.949 133 S CB -0.117 63.054 63.200 -0.048 0.000 0.774 133 S HN 0.309 nan 8.310 nan 0.000 0.510 134 G N 0.324 109.037 108.800 -0.146 0.000 2.189 134 G HA2 -0.266 3.707 3.960 0.021 0.000 0.267 134 G HA3 -0.266 3.707 3.960 0.021 0.000 0.267 134 G C 0.185 175.024 174.900 -0.101 0.000 0.975 134 G CA 0.236 45.242 45.100 -0.155 0.000 0.644 134 G HN 0.758 nan 8.290 nan 0.000 0.537 135 V N 1.080 120.947 119.914 -0.078 0.000 2.599 135 V HA 0.326 4.458 4.120 0.021 0.000 0.300 135 V C 0.796 176.862 176.094 -0.047 0.000 1.034 135 V CA 0.961 63.226 62.300 -0.058 0.000 1.115 135 V CB 1.564 33.354 31.823 -0.055 0.000 0.934 135 V HN 0.572 nan 8.190 nan 0.000 0.485 136 Q N 5.405 125.183 119.800 -0.038 0.000 2.331 136 Q HA 0.415 4.767 4.340 0.021 0.000 0.257 136 Q C -0.751 175.240 176.000 -0.015 0.000 0.957 136 Q CA -0.165 55.626 55.803 -0.020 0.000 0.923 136 Q CB 1.009 29.738 28.738 -0.016 0.000 1.212 136 Q HN 0.677 nan 8.270 nan 0.000 0.443 137 L N 6.773 128.000 121.223 0.006 0.000 2.499 137 L HA 0.255 4.607 4.340 0.021 0.000 0.273 137 L C -1.775 175.123 176.870 0.047 0.000 1.195 137 L CA -1.731 53.128 54.840 0.032 0.000 0.882 137 L CB 0.114 42.243 42.059 0.117 0.000 1.133 137 L HN 0.601 nan 8.230 nan 0.000 0.483 138 P HA 0.084 nan 4.420 nan 0.000 0.269 138 P C -2.098 175.259 177.300 0.095 0.000 1.215 138 P CA -1.132 62.001 63.100 0.055 0.000 0.780 138 P CB 0.089 31.814 31.700 0.042 0.000 0.898 139 P HA -0.136 nan 4.420 nan 0.000 0.216 139 P C 1.236 178.589 177.300 0.088 0.000 1.153 139 P CA 1.817 64.962 63.100 0.074 0.000 0.848 139 P CB -0.389 31.351 31.700 0.066 0.000 0.787 140 T N -1.684 112.928 114.554 0.098 0.000 2.821 140 T HA -0.184 4.179 4.350 0.021 0.000 0.267 140 T C 1.668 176.425 174.700 0.096 0.000 1.046 140 T CA 1.095 63.253 62.100 0.097 0.000 1.139 140 T CB -1.073 67.849 68.868 0.090 0.000 0.871 140 T HN 0.083 nan 8.240 nan 0.000 0.454 141 Y N 1.833 122.143 120.300 0.016 0.000 2.200 141 Y HA -0.139 4.423 4.550 0.021 0.000 0.290 141 Y C 2.248 178.140 175.900 -0.013 0.000 1.137 141 Y CA 1.552 59.655 58.100 0.004 0.000 1.163 141 Y CB -0.334 38.124 38.460 -0.003 0.000 0.988 141 Y HN 0.209 nan 8.280 nan 0.000 0.518 142 D N -0.284 120.180 120.400 0.105 0.000 2.104 142 D HA -0.227 4.425 4.640 0.021 0.000 0.194 142 D C 2.209 178.424 176.300 -0.142 0.000 0.994 142 D CA 1.628 55.622 54.000 -0.010 0.000 0.830 142 D CB -0.308 40.501 40.800 0.015 0.000 0.959 142 D HN 0.406 nan 8.370 nan 0.000 0.452 143 A N 0.434 123.198 122.820 -0.093 0.000 1.933 143 A HA -0.194 4.138 4.320 0.021 0.000 0.218 143 A C 2.240 179.798 177.584 -0.043 0.000 1.175 143 A CA 1.658 53.637 52.037 -0.097 0.000 0.628 143 A CB -0.711 18.398 19.000 0.181 0.000 0.814 143 A HN 0.276 nan 8.150 nan 0.000 0.444 144 R N -0.201 120.251 120.500 -0.080 0.000 2.073 144 R HA -0.114 4.239 4.340 0.021 0.000 0.234 144 R C 2.262 178.455 176.300 -0.177 0.000 1.134 144 R CA 1.585 57.617 56.100 -0.113 0.000 0.952 144 R CB -0.488 29.691 30.300 -0.202 0.000 0.850 144 R HN 0.399 nan 8.270 nan 0.000 0.433 145 A N 1.263 123.903 122.820 -0.300 0.000 1.908 145 A HA -0.168 4.165 4.320 0.021 0.000 0.218 145 A C 2.238 179.723 177.584 -0.165 0.000 1.181 145 A CA 1.503 53.393 52.037 -0.245 0.000 0.627 145 A CB -0.482 18.371 19.000 -0.245 0.000 0.818 145 A HN 0.396 nan 8.150 nan 0.000 0.445 146 R N -1.170 119.195 120.500 -0.224 0.000 2.081 146 R HA -0.081 4.272 4.340 0.021 0.000 0.235 146 R C 2.073 178.367 176.300 -0.011 0.000 1.131 146 R CA 1.168 57.103 56.100 -0.276 0.000 0.960 146 R CB -0.469 29.358 30.300 -0.787 0.000 0.856 146 R HN 0.415 nan 8.270 nan 0.000 0.436 147 L N 1.173 122.482 121.223 0.144 0.000 1.970 147 L HA -0.193 4.159 4.340 0.021 0.000 0.212 147 L C 2.146 179.133 176.870 0.195 0.000 1.071 147 L CA 1.768 56.797 54.840 0.315 0.000 0.751 147 L CB -1.010 41.172 42.059 0.205 0.000 0.889 147 L HN 0.236 nan 8.230 nan 0.000 0.432 148 L N -0.726 120.530 121.223 0.054 0.000 2.079 148 L HA -0.223 4.130 4.340 0.021 0.000 0.210 148 L C 2.400 179.260 176.870 -0.017 0.000 1.081 148 L CA 1.249 56.096 54.840 0.011 0.000 0.752 148 L CB -0.403 41.634 42.059 -0.037 0.000 0.896 148 L HN 0.378 nan 8.230 nan 0.000 0.433 149 E N -0.547 119.622 120.200 -0.051 0.000 2.371 149 E HA -0.062 4.300 4.350 0.021 0.000 0.194 149 E C 1.141 177.659 176.600 -0.137 0.000 1.012 149 E CA 0.432 56.778 56.400 -0.090 0.000 0.860 149 E CB 0.145 29.790 29.700 -0.092 0.000 0.811 149 E HN 0.529 nan 8.360 nan 0.000 0.502 150 N N -0.607 117.973 118.700 -0.200 0.000 2.210 150 N HA 0.108 4.861 4.740 0.021 0.000 0.203 150 N C -0.394 174.599 175.510 -0.862 0.000 1.175 150 N CA 0.247 52.980 53.050 -0.528 0.000 0.894 150 N CB 0.808 38.839 38.487 -0.760 0.000 1.041 150 N HN -0.050 nan 8.380 nan 0.000 0.506 151 F N 0.734 120.559 119.950 -0.208 0.000 2.593 151 F HA 0.362 4.902 4.527 0.022 0.000 0.320 151 F C 0.907 176.628 175.800 -0.132 0.000 1.060 151 F CA -1.153 56.700 58.000 -0.244 0.000 0.940 151 F CB 1.208 40.016 39.000 -0.321 0.000 1.268 151 F HN -0.241 nan 8.300 nan 0.000 0.475 152 S N 0.909 116.667 115.700 0.095 0.000 2.614 152 S HA 0.339 4.822 4.470 0.021 0.000 0.265 152 S C 1.147 175.789 174.600 0.070 0.000 1.303 152 S CA -0.685 57.549 58.200 0.058 0.000 1.000 152 S CB 0.962 64.189 63.200 0.045 0.000 0.935 152 S HN 0.720 nan 8.310 nan 0.000 0.551 153 R N 0.897 121.428 120.500 0.051 0.000 2.113 153 R HA -0.177 4.176 4.340 0.021 0.000 0.244 153 R C 2.325 178.651 176.300 0.043 0.000 1.142 153 R CA 2.007 58.133 56.100 0.044 0.000 0.953 153 R CB -0.508 29.814 30.300 0.036 0.000 0.860 153 R HN 0.770 nan 8.270 nan 0.000 0.438 154 K N 0.078 120.505 120.400 0.046 0.000 2.097 154 K HA -0.103 4.230 4.320 0.021 0.000 0.206 154 K C 1.857 178.487 176.600 0.049 0.000 1.049 154 K CA 1.616 57.928 56.287 0.042 0.000 0.933 154 K CB 0.062 32.587 32.500 0.042 0.000 0.717 154 K HN 0.067 nan 8.250 nan 0.000 0.442 155 T N 1.383 115.978 114.554 0.069 0.000 2.821 155 T HA -0.032 4.330 4.350 0.021 0.000 0.267 155 T C 1.603 176.332 174.700 0.049 0.000 1.046 155 T CA 1.002 63.152 62.100 0.083 0.000 1.139 155 T CB -0.009 68.934 68.868 0.125 0.000 0.871 155 T HN 0.166 nan 8.240 nan 0.000 0.454 156 L N 1.129 122.376 121.223 0.041 0.000 2.217 156 L HA 0.003 4.355 4.340 0.021 0.000 0.211 156 L C 2.109 178.990 176.870 0.019 0.000 1.107 156 L CA 0.645 55.500 54.840 0.026 0.000 0.783 156 L CB -0.477 41.602 42.059 0.034 0.000 0.919 156 L HN 0.167 nan 8.230 nan 0.000 0.442 157 N N -0.510 118.203 118.700 0.021 0.000 2.494 157 N HA -0.081 4.671 4.740 0.021 0.000 0.182 157 N C 0.381 175.895 175.510 0.006 0.000 1.076 157 N CA 0.602 53.660 53.050 0.014 0.000 0.908 157 N CB -0.223 38.273 38.487 0.016 0.000 0.967 157 N HN 0.237 nan 8.380 nan 0.000 0.449 158 D N 0.742 121.145 120.400 0.005 0.000 2.443 158 D HA 0.104 4.756 4.640 0.021 0.000 0.221 158 D C 0.197 176.481 176.300 -0.026 0.000 1.097 158 D CA -0.421 53.574 54.000 -0.009 0.000 0.865 158 D CB 0.773 41.570 40.800 -0.005 0.000 1.034 158 D HN -0.196 nan 8.370 nan 0.000 0.511 159 D N 2.461 122.844 120.400 -0.028 0.000 2.133 159 D HA -0.155 4.497 4.640 0.021 0.000 0.195 159 D C 1.970 178.233 176.300 -0.062 0.000 0.997 159 D CA 0.995 54.973 54.000 -0.036 0.000 0.840 159 D CB 0.294 41.077 40.800 -0.028 0.000 0.947 159 D HN 0.300 nan 8.370 nan 0.000 0.452 160 V N 0.845 120.715 119.914 -0.073 0.000 2.358 160 V HA -0.198 3.934 4.120 0.021 0.000 0.246 160 V C 2.438 178.430 176.094 -0.170 0.000 1.047 160 V CA 1.617 63.854 62.300 -0.105 0.000 1.035 160 V CB -0.846 30.920 31.823 -0.095 0.000 0.658 160 V HN 0.201 nan 8.190 nan 0.000 0.452 161 A N 0.241 122.957 122.820 -0.174 0.000 1.859 161 A HA -0.213 4.120 4.320 0.021 0.000 0.217 161 A C 2.409 179.810 177.584 -0.304 0.000 1.198 161 A CA 2.462 54.330 52.037 -0.282 0.000 0.629 161 A CB -0.956 17.974 19.000 -0.116 0.000 0.830 161 A HN 0.323 nan 8.150 nan 0.000 0.446 162 V N 0.042 119.888 119.914 -0.114 0.000 2.324 162 V HA -0.241 3.891 4.120 0.021 0.000 0.250 162 V C 2.813 178.829 176.094 -0.129 0.000 1.060 162 V CA 2.115 64.372 62.300 -0.071 0.000 1.042 162 V CB -1.617 30.186 31.823 -0.033 0.000 0.650 162 V HN 0.663 nan 8.190 nan 0.000 0.450 163 G N -0.349 108.369 108.800 -0.136 0.000 2.440 163 G HA2 -0.260 3.712 3.960 0.021 0.000 0.218 163 G HA3 -0.260 3.712 3.960 0.021 0.000 0.218 163 G C 1.237 176.019 174.900 -0.197 0.000 1.154 163 G CA 1.089 46.111 45.100 -0.131 0.000 0.767 163 G HN 0.520 nan 8.290 nan 0.000 0.552 164 D N 0.152 120.366 120.400 -0.309 0.000 2.117 164 D HA -0.080 4.572 4.640 0.021 0.000 0.198 164 D C 2.165 178.196 176.300 -0.448 0.000 0.982 164 D CA 0.637 54.390 54.000 -0.411 0.000 0.828 164 D CB -0.391 40.046 40.800 -0.605 0.000 0.967 164 D HN 0.632 nan 8.370 nan 0.000 0.464 165 W N 0.972 122.010 121.300 -0.437 0.000 2.388 165 W HA 0.013 4.686 4.660 0.022 0.000 0.294 165 W C 2.331 178.176 176.519 -1.122 0.000 1.212 165 W CA -0.114 56.774 57.345 -0.762 0.000 1.271 165 W CB -0.293 28.585 29.460 -0.971 0.000 1.126 165 W HN -0.084 nan 8.180 nan 0.000 0.535 166 I N 0.269 120.558 120.570 -0.468 0.000 2.226 166 I HA -0.300 3.882 4.170 0.021 0.000 0.245 166 I C 2.634 178.671 176.117 -0.135 0.000 1.100 166 I CA 1.411 62.541 61.300 -0.284 0.000 1.374 166 I CB -0.833 37.140 38.000 -0.045 0.000 1.057 166 I HN -0.041 nan 8.210 nan 0.000 0.413 167 A N 0.135 122.882 122.820 -0.122 0.000 1.908 167 A HA -0.277 4.056 4.320 0.021 0.000 0.218 167 A C 2.267 179.865 177.584 0.023 0.000 1.181 167 A CA 1.843 53.858 52.037 -0.037 0.000 0.627 167 A CB -0.615 18.349 19.000 -0.060 0.000 0.818 167 A HN 0.343 nan 8.150 nan 0.000 0.445 168 M N -0.973 118.608 119.600 -0.031 0.000 2.149 168 M HA -0.090 4.403 4.480 0.021 0.000 0.261 168 M C 1.538 178.065 176.300 0.378 0.000 1.064 168 M CA 1.356 56.765 55.300 0.181 0.000 1.102 168 M CB -0.930 31.777 32.600 0.180 0.000 1.369 168 M HN 0.383 nan 8.290 nan 0.000 0.408 169 F N -0.612 119.494 119.950 0.261 0.000 2.216 169 F HA -0.128 4.411 4.527 0.020 0.000 0.300 169 F C 2.503 178.417 175.800 0.189 0.000 1.085 169 F CA 1.279 59.411 58.000 0.220 0.000 1.326 169 F CB -1.814 37.273 39.000 0.145 0.000 1.027 169 F HN 0.152 nan 8.300 nan 0.000 0.497 170 S N -0.470 115.420 115.700 0.317 0.000 2.453 170 S HA -0.102 4.380 4.470 0.021 0.000 0.231 170 S C 1.897 176.582 174.600 0.142 0.000 1.005 170 S CA 0.863 59.178 58.200 0.191 0.000 0.949 170 S CB -0.331 62.944 63.200 0.125 0.000 0.774 170 S HN 0.359 nan 8.310 nan 0.000 0.510 171 M N -0.950 118.753 119.600 0.172 0.000 2.541 171 M HA 0.123 4.616 4.480 0.021 0.000 0.252 171 M C -0.318 175.909 176.300 -0.122 0.000 1.125 171 M CA 0.622 55.940 55.300 0.031 0.000 1.091 171 M CB 0.137 32.765 32.600 0.047 0.000 1.420 171 M HN 0.289 nan 8.290 nan 0.000 0.486 172 W N 1.868 123.245 121.300 0.128 0.000 1.759 172 W HA 0.321 4.995 4.660 0.023 0.000 0.291 172 W C -2.336 174.238 176.519 0.092 0.000 0.855 172 W CA -1.741 55.670 57.345 0.110 0.000 2.167 172 W CB 0.016 29.552 29.460 0.125 0.000 2.351 172 W HN -0.115 nan 8.180 nan 0.000 0.423 173 P HA 0.134 nan 4.420 nan 0.000 0.271 173 P C -0.112 177.259 177.300 0.119 0.000 1.216 173 P CA 0.339 63.517 63.100 0.131 0.000 0.771 173 P CB 1.683 33.429 31.700 0.076 0.000 0.864 174 I N 2.602 123.226 120.570 0.089 0.000 2.428 174 I HA 0.264 4.447 4.170 0.021 0.000 0.279 174 I C 0.867 177.020 176.117 0.060 0.000 1.040 174 I CA -0.906 60.439 61.300 0.075 0.000 1.171 174 I CB 0.540 38.574 38.000 0.056 0.000 1.312 174 I HN 0.365 nan 8.210 nan 0.000 0.470 175 K N 3.450 123.889 120.400 0.064 0.000 2.401 175 K HA 0.101 4.434 4.320 0.021 0.000 0.278 175 K C 0.394 177.039 176.600 0.075 0.000 1.018 175 K CA 0.074 56.398 56.287 0.062 0.000 0.981 175 K CB 0.761 33.296 32.500 0.059 0.000 0.933 175 K HN 0.521 nan 8.250 nan 0.000 0.477 176 S N 3.173 118.924 115.700 0.084 0.000 2.430 176 S HA 0.104 4.586 4.470 0.021 0.000 0.282 176 S C -0.456 174.239 174.600 0.159 0.000 1.186 176 S CA -0.462 57.815 58.200 0.129 0.000 1.060 176 S CB -0.170 63.115 63.200 0.142 0.000 0.966 176 S HN 0.674 nan 8.310 nan 0.000 0.501 177 T N 3.388 118.036 114.554 0.156 0.000 2.916 177 T HA 0.568 4.930 4.350 0.021 0.000 0.292 177 T C -2.379 172.402 174.700 0.136 0.000 1.064 177 T CA -1.860 60.329 62.100 0.148 0.000 1.011 177 T CB 1.226 70.158 68.868 0.107 0.000 1.152 177 T HN 0.174 nan 8.240 nan 0.000 0.510 178 P HA 0.006 nan 4.420 nan 0.000 0.216 178 P C 1.811 179.124 177.300 0.022 0.000 1.150 178 P CA 1.426 64.568 63.100 0.070 0.000 0.837 178 P CB -0.387 31.378 31.700 0.108 0.000 0.786 179 G N 0.013 108.885 108.800 0.119 0.000 2.446 179 G HA2 -0.265 3.708 3.960 0.021 0.000 0.217 179 G HA3 -0.265 3.708 3.960 0.021 0.000 0.217 179 G C 1.474 176.468 174.900 0.158 0.000 1.168 179 G CA 0.608 45.842 45.100 0.223 0.000 0.771 179 G HN 0.222 nan 8.290 nan 0.000 0.551 180 L N 0.542 121.809 121.223 0.074 0.000 2.079 180 L HA 0.030 4.383 4.340 0.021 0.000 0.210 180 L C 2.731 179.554 176.870 -0.079 0.000 1.081 180 L CA 2.071 56.930 54.840 0.032 0.000 0.752 180 L CB -0.388 41.691 42.059 0.034 0.000 0.896 180 L HN 0.223 nan 8.230 nan 0.000 0.433 181 R N -1.072 119.284 120.500 -0.240 0.000 2.075 181 R HA -0.146 4.207 4.340 0.021 0.000 0.232 181 R C 2.458 178.566 176.300 -0.320 0.000 1.126 181 R CA 1.964 57.788 56.100 -0.459 0.000 0.963 181 R CB -1.529 28.135 30.300 -1.060 0.000 0.858 181 R HN 0.561 nan 8.270 nan 0.000 0.435 182 C N 0.633 119.752 119.300 -0.300 0.000 2.425 182 C HA -0.020 4.452 4.460 0.021 0.000 0.277 182 C C 2.389 177.176 174.990 -0.338 0.000 1.280 182 C CA 0.942 59.690 59.018 -0.450 0.000 1.744 182 C CB -0.824 26.407 27.740 -0.849 0.000 1.989 182 C HN 0.583 nan 8.230 nan 0.000 0.491 183 Q N -0.334 119.425 119.800 -0.069 0.000 2.226 183 Q HA -0.202 4.151 4.340 0.021 0.000 0.204 183 Q C 2.032 178.070 176.000 0.063 0.000 0.975 183 Q CA 1.270 57.144 55.803 0.118 0.000 0.866 183 Q CB -0.315 28.544 28.738 0.201 0.000 0.915 183 Q HN 0.648 nan 8.270 nan 0.000 0.440 184 L N 1.205 122.423 121.223 -0.008 0.000 2.187 184 L HA -0.198 4.154 4.340 0.021 0.000 0.213 184 L C 1.164 178.040 176.870 0.010 0.000 1.100 184 L CA 1.770 56.617 54.840 0.011 0.000 0.765 184 L CB -0.171 41.841 42.059 -0.078 0.000 0.904 184 L HN 0.087 nan 8.230 nan 0.000 0.437 185 D N -1.618 118.759 120.400 -0.039 0.000 2.347 185 D HA 0.014 4.666 4.640 0.021 0.000 0.213 185 D C 0.706 177.027 176.300 0.035 0.000 0.985 185 D CA 0.502 54.484 54.000 -0.030 0.000 0.879 185 D CB -0.245 40.501 40.800 -0.090 0.000 0.919 185 D HN 0.322 nan 8.370 nan 0.000 0.526 186 C N 2.135 121.488 119.300 0.089 0.000 2.615 186 C HA 0.761 5.233 4.460 0.021 0.000 0.503 186 C C 0.793 175.914 174.990 0.218 0.000 1.039 186 C CA -0.639 58.506 59.018 0.212 0.000 1.226 186 C CB -1.942 25.964 27.740 0.276 0.000 1.447 186 C HN 0.218 nan 8.230 nan 0.000 0.572 187 A N 2.777 125.628 122.820 0.052 0.000 2.610 187 A HA 0.844 5.176 4.320 0.021 0.000 0.291 187 A C -3.091 174.125 177.584 -0.612 0.000 1.086 187 A CA -1.181 50.600 52.037 -0.425 0.000 0.677 187 A CB 0.696 19.572 19.000 -0.207 0.000 1.278 187 A HN 0.256 nan 8.150 nan 0.000 0.414 188 P HA 0.211 nan 4.420 nan 0.000 0.264 188 P C -0.230 176.979 177.300 -0.152 0.000 1.193 188 P CA 0.491 63.320 63.100 -0.452 0.000 0.763 188 P CB 0.458 31.934 31.700 -0.373 0.000 0.810 189 Q N 0.404 120.191 119.800 -0.021 0.000 2.214 189 Q HA 0.131 4.484 4.340 0.021 0.000 0.229 189 Q C 0.530 176.530 176.000 -0.001 0.000 0.835 189 Q CA 0.332 56.132 55.803 -0.006 0.000 0.953 189 Q CB 0.619 29.371 28.738 0.023 0.000 1.131 189 Q HN 0.597 nan 8.270 nan 0.000 0.501 190 T N -2.741 111.816 114.554 0.004 0.000 2.754 190 T HA 0.276 4.639 4.350 0.021 0.000 0.296 190 T C -0.883 173.805 174.700 -0.019 0.000 1.205 190 T CA -0.940 61.158 62.100 -0.004 0.000 1.009 190 T CB 1.202 70.073 68.868 0.005 0.000 1.368 190 T HN -0.145 nan 8.240 nan 0.000 0.509 191 N N 0.625 119.304 118.700 -0.034 0.000 2.401 191 N HA 0.264 5.016 4.740 0.021 0.000 0.255 191 N C 0.723 176.166 175.510 -0.112 0.000 1.110 191 N CA -0.529 52.485 53.050 -0.060 0.000 0.949 191 N CB 0.429 38.886 38.487 -0.050 0.000 1.110 191 N HN 0.434 nan 8.380 nan 0.000 0.490 192 R N 3.400 123.789 120.500 -0.185 0.000 2.312 192 R HA 0.177 4.530 4.340 0.021 0.000 0.205 192 R C 1.463 177.305 176.300 -0.764 0.000 0.904 192 R CA -0.071 55.776 56.100 -0.422 0.000 1.052 192 R CB -0.203 29.859 30.300 -0.396 0.000 1.014 192 R HN 0.597 nan 8.270 nan 0.000 0.503 193 L N 1.103 122.070 121.223 -0.426 0.000 2.013 193 L HA -0.161 4.192 4.340 0.021 0.000 0.212 193 L C -0.577 176.181 176.870 -0.187 0.000 1.073 193 L CA 1.821 56.499 54.840 -0.269 0.000 0.753 193 L CB -1.703 40.313 42.059 -0.071 0.000 0.890 193 L HN 0.055 nan 8.230 nan 0.000 0.432 194 P HA -0.176 nan 4.420 nan 0.000 0.216 194 P C 1.452 178.710 177.300 -0.071 0.000 1.150 194 P CA 1.764 64.817 63.100 -0.078 0.000 0.837 194 P CB -0.008 31.654 31.700 -0.064 0.000 0.786 195 A N -1.575 121.159 122.820 -0.143 0.000 1.969 195 A HA -0.194 4.139 4.320 0.021 0.000 0.218 195 A C 1.655 179.291 177.584 0.087 0.000 1.169 195 A CA 1.292 53.291 52.037 -0.064 0.000 0.635 195 A CB -1.682 17.264 19.000 -0.090 0.000 0.810 195 A HN 0.132 nan 8.150 nan 0.000 0.445 196 Y N -0.096 120.214 120.300 0.016 0.000 2.516 196 Y HA 0.035 4.593 4.550 0.012 0.000 0.291 196 Y C 2.280 178.186 175.900 0.010 0.000 1.131 196 Y CA 0.206 58.313 58.100 0.012 0.000 1.281 196 Y CB -0.573 37.898 38.460 0.018 0.000 1.013 196 Y HN 0.296 nan 8.280 nan 0.000 0.554 197 R N 0.241 120.827 120.500 0.143 0.000 2.193 197 R HA -0.137 4.216 4.340 0.021 0.000 0.229 197 R C 0.811 177.153 176.300 0.069 0.000 1.110 197 R CA 1.303 57.454 56.100 0.084 0.000 0.988 197 R CB -0.391 29.937 30.300 0.046 0.000 0.871 197 R HN 0.500 nan 8.270 nan 0.000 0.458 198 N N 0.017 118.762 118.700 0.074 0.000 2.336 198 N HA 0.121 4.874 4.740 0.021 0.000 0.189 198 N C -0.252 175.290 175.510 0.054 0.000 1.113 198 N CA -0.096 52.987 53.050 0.055 0.000 0.858 198 N CB 0.466 38.980 38.487 0.044 0.000 0.970 198 N HN 0.042 nan 8.380 nan 0.000 0.471 199 I N 1.084 121.694 120.570 0.068 0.000 2.379 199 I HA 0.106 4.288 4.170 0.021 0.000 0.290 199 I C 1.114 177.251 176.117 0.033 0.000 1.063 199 I CA -0.394 60.932 61.300 0.042 0.000 1.351 199 I CB 1.310 39.324 38.000 0.023 0.000 1.410 199 I HN 0.127 nan 8.210 nan 0.000 0.505 200 A N 5.722 128.558 122.820 0.026 0.000 1.975 200 A HA 0.278 4.610 4.320 0.021 0.000 0.215 200 A C 1.495 179.099 177.584 0.033 0.000 1.170 200 A CA 0.559 52.612 52.037 0.027 0.000 0.656 200 A CB -0.143 18.869 19.000 0.021 0.000 0.821 200 A HN 0.739 nan 8.150 nan 0.000 0.449 201 A N 0.876 123.715 122.820 0.031 0.000 2.555 201 A HA 0.416 4.749 4.320 0.021 0.000 0.233 201 A C -2.349 175.284 177.584 0.082 0.000 1.060 201 A CA -0.639 51.428 52.037 0.049 0.000 0.759 201 A CB -0.598 18.427 19.000 0.043 0.000 0.995 201 A HN 0.264 nan 8.150 nan 0.000 0.506 202 P HA 0.336 nan 4.420 nan 0.000 0.268 202 P C -0.930 176.571 177.300 0.335 0.000 1.204 202 P CA 0.123 63.362 63.100 0.232 0.000 0.768 202 P CB 0.775 32.615 31.700 0.233 0.000 0.842 203 V N 4.342 124.359 119.914 0.170 0.000 2.733 203 V HA 0.321 4.453 4.120 0.021 0.000 0.306 203 V C -0.562 175.237 176.094 -0.493 0.000 1.084 203 V CA -0.722 61.515 62.300 -0.105 0.000 0.905 203 V CB 2.201 33.965 31.823 -0.099 0.000 1.010 203 V HN 0.311 nan 8.190 nan 0.000 0.424 204 L N 6.055 126.683 121.223 -0.992 0.000 2.287 204 L HA 0.718 5.070 4.340 0.021 0.000 0.287 204 L C -0.552 176.011 176.870 -0.511 0.000 1.022 204 L CA 0.063 54.349 54.840 -0.924 0.000 0.814 204 L CB 1.594 42.799 42.059 -1.422 0.000 1.217 204 L HN 0.457 nan 8.230 nan 0.000 0.420 205 V N 6.900 126.616 119.914 -0.329 0.000 2.394 205 V HA 0.452 4.585 4.120 0.021 0.000 0.282 205 V C 0.228 176.127 176.094 -0.325 0.000 1.031 205 V CA -0.364 61.804 62.300 -0.219 0.000 0.881 205 V CB 1.332 33.137 31.823 -0.030 0.000 0.982 205 V HN 0.608 nan 8.190 nan 0.000 0.451 206 I N 3.911 124.262 120.570 -0.365 0.000 2.378 206 I HA 0.643 4.826 4.170 0.021 0.000 0.291 206 I C 0.664 176.439 176.117 -0.570 0.000 0.992 206 I CA -0.279 60.717 61.300 -0.506 0.000 1.154 206 I CB 1.915 39.672 38.000 -0.405 0.000 1.315 206 I HN 0.713 nan 8.210 nan 0.000 0.448 207 G N 5.343 113.810 108.800 -0.555 0.000 2.416 207 G HA2 0.683 4.656 3.960 0.021 0.000 0.329 207 G HA3 0.683 4.656 3.960 0.021 0.000 0.329 207 G C -1.203 173.533 174.900 -0.273 0.000 1.173 207 G CA -0.297 44.637 45.100 -0.276 0.000 0.929 207 G HN 0.270 nan 8.290 nan 0.000 0.475 208 F N 1.530 121.513 119.950 0.056 0.000 2.415 208 F HA 0.509 5.054 4.527 0.030 0.000 0.348 208 F C 1.362 177.196 175.800 0.056 0.000 1.119 208 F CA -0.846 57.175 58.000 0.035 0.000 1.069 208 F CB 1.656 40.667 39.000 0.018 0.000 1.124 208 F HN 0.601 nan 8.300 nan 0.000 0.472 209 A N 1.897 124.859 122.820 0.237 0.000 1.884 209 A HA -0.220 4.112 4.320 0.021 0.000 0.219 209 A C 1.524 179.188 177.584 0.134 0.000 1.197 209 A CA 2.168 54.301 52.037 0.159 0.000 0.637 209 A CB -0.553 18.521 19.000 0.122 0.000 0.827 209 A HN 0.683 nan 8.150 nan 0.000 0.450 210 D N 0.238 120.709 120.400 0.117 0.000 2.370 210 D HA 0.110 4.762 4.640 0.021 0.000 0.230 210 D C -0.362 175.982 176.300 0.072 0.000 1.143 210 D CA -0.015 54.032 54.000 0.079 0.000 0.834 210 D CB -0.133 40.698 40.800 0.051 0.000 0.944 210 D HN 0.311 nan 8.370 nan 0.000 0.504 211 D N 0.833 121.303 120.400 0.117 0.000 2.338 211 D HA -0.013 4.639 4.640 0.021 0.000 0.255 211 D C 1.441 177.757 176.300 0.026 0.000 1.237 211 D CA -0.141 53.924 54.000 0.109 0.000 0.883 211 D CB 1.324 42.259 40.800 0.225 0.000 1.087 211 D HN -0.031 nan 8.370 nan 0.000 0.485 212 V N 2.062 121.953 119.914 -0.038 0.000 3.590 212 V HA 0.025 4.157 4.120 0.021 0.000 0.265 212 V C 1.668 177.667 176.094 -0.158 0.000 1.239 212 V CA 0.160 62.421 62.300 -0.064 0.000 1.117 212 V CB 0.136 31.931 31.823 -0.046 0.000 0.818 212 V HN 0.355 nan 8.190 nan 0.000 0.451 213 V N 0.783 120.503 119.914 -0.322 0.000 2.379 213 V HA 0.061 4.194 4.120 0.021 0.000 0.243 213 V C 1.237 177.033 176.094 -0.496 0.000 1.035 213 V CA 2.027 63.982 62.300 -0.576 0.000 1.035 213 V CB -0.289 30.866 31.823 -1.113 0.000 0.673 213 V HN 0.653 nan 8.190 nan 0.000 0.457 214 T N 1.756 116.098 114.554 -0.354 0.000 3.150 214 T HA 0.362 4.724 4.350 0.021 0.000 0.383 214 T C -2.722 171.910 174.700 -0.114 0.000 1.313 214 T CA -1.017 60.967 62.100 -0.194 0.000 1.235 214 T CB 1.424 70.244 68.868 -0.080 0.000 1.088 214 T HN 0.117 nan 8.240 nan 0.000 0.556 215 P HA 0.096 nan 4.420 nan 0.000 0.266 215 P C -1.620 175.586 177.300 -0.158 0.000 1.195 215 P CA -1.205 61.845 63.100 -0.083 0.000 0.768 215 P CB 0.444 32.142 31.700 -0.003 0.000 0.838 216 P HA -0.208 nan 4.420 nan 0.000 0.218 216 P C 1.364 178.622 177.300 -0.070 0.000 1.148 216 P CA 1.647 64.774 63.100 0.045 0.000 0.822 216 P CB -0.556 31.252 31.700 0.181 0.000 0.784 217 Y N -0.045 120.212 120.300 -0.072 0.000 2.315 217 Y HA -0.123 4.433 4.550 0.011 0.000 0.288 217 Y C 2.034 177.848 175.900 -0.144 0.000 1.154 217 Y CA 0.849 58.859 58.100 -0.151 0.000 1.229 217 Y CB -1.883 36.519 38.460 -0.097 0.000 0.980 217 Y HN -0.194 nan 8.280 nan 0.000 0.540 218 L N 0.720 121.479 121.223 -0.774 0.000 2.156 218 L HA 0.002 4.354 4.340 0.021 0.000 0.208 218 L C 2.801 179.539 176.870 -0.220 0.000 1.095 218 L CA 0.991 55.536 54.840 -0.492 0.000 0.770 218 L CB -0.968 40.796 42.059 -0.492 0.000 0.914 218 L HN 0.485 nan 8.230 nan 0.000 0.439 219 G N 0.027 108.722 108.800 -0.174 0.000 2.402 219 G HA2 -0.204 3.768 3.960 0.021 0.000 0.216 219 G HA3 -0.204 3.768 3.960 0.021 0.000 0.216 219 G C 1.736 176.573 174.900 -0.105 0.000 1.162 219 G CA 0.298 45.373 45.100 -0.041 0.000 0.777 219 G HN 0.261 nan 8.290 nan 0.000 0.539 220 R N 0.515 120.761 120.500 -0.423 0.000 2.091 220 R HA -0.088 4.265 4.340 0.021 0.000 0.238 220 R C 2.479 178.678 176.300 -0.168 0.000 1.136 220 R CA 1.524 57.326 56.100 -0.497 0.000 0.959 220 R CB -0.354 29.596 30.300 -0.584 0.000 0.856 220 R HN 0.489 nan 8.270 nan 0.000 0.437 221 E N 0.215 120.355 120.200 -0.100 0.000 2.077 221 E HA -0.160 4.202 4.350 0.021 0.000 0.193 221 E C 2.085 178.698 176.600 0.022 0.000 0.989 221 E CA 1.428 57.815 56.400 -0.021 0.000 0.800 221 E CB -0.037 29.663 29.700 -0.000 0.000 0.746 221 E HN 0.116 nan 8.360 nan 0.000 0.452 222 V N 1.379 121.313 119.914 0.034 0.000 2.307 222 V HA -0.257 3.875 4.120 0.021 0.000 0.245 222 V C 2.347 178.476 176.094 0.059 0.000 1.045 222 V CA 1.818 64.175 62.300 0.096 0.000 1.024 222 V CB -0.746 31.120 31.823 0.072 0.000 0.651 222 V HN 0.319 nan 8.190 nan 0.000 0.449 223 A N 0.000 122.839 122.820 0.032 0.000 1.908 223 A HA -0.268 4.065 4.320 0.021 0.000 0.218 223 A C 1.997 179.600 177.584 0.031 0.000 1.181 223 A CA 2.075 54.132 52.037 0.034 0.000 0.627 223 A CB -0.700 18.353 19.000 0.087 0.000 0.818 223 A HN 0.540 nan 8.150 nan 0.000 0.445 224 D N 0.135 120.545 120.400 0.018 0.000 2.123 224 D HA -0.113 4.540 4.640 0.021 0.000 0.196 224 D C 2.200 178.521 176.300 0.036 0.000 0.992 224 D CA 1.675 55.686 54.000 0.018 0.000 0.833 224 D CB -0.461 40.340 40.800 0.001 0.000 0.954 224 D HN 0.447 nan 8.370 nan 0.000 0.455 225 A N 0.499 123.353 122.820 0.058 0.000 1.930 225 A HA -0.040 4.293 4.320 0.021 0.000 0.217 225 A C 1.308 178.946 177.584 0.089 0.000 1.175 225 A CA 0.391 52.477 52.037 0.081 0.000 0.627 225 A CB -0.532 18.544 19.000 0.127 0.000 0.815 225 A HN 0.193 nan 8.150 nan 0.000 0.443 226 L N 0.505 121.776 121.223 0.080 0.000 2.418 226 L HA 0.144 4.497 4.340 0.021 0.000 0.274 226 L C -1.443 175.454 176.870 0.044 0.000 1.135 226 L CA -1.538 53.337 54.840 0.059 0.000 0.870 226 L CB 0.749 42.819 42.059 0.019 0.000 1.154 226 L HN 0.101 nan 8.230 nan 0.000 0.462 227 P HA -0.143 nan 4.420 nan 0.000 0.216 227 P C 0.468 177.791 177.300 0.037 0.000 1.153 227 P CA 1.372 64.495 63.100 0.038 0.000 0.858 227 P CB 0.188 31.910 31.700 0.036 0.000 0.789 228 N N -0.858 117.866 118.700 0.041 0.000 2.273 228 N HA 0.136 4.889 4.740 0.021 0.000 0.231 228 N C 0.672 176.212 175.510 0.050 0.000 1.134 228 N CA 0.123 53.204 53.050 0.052 0.000 0.856 228 N CB 0.506 39.031 38.487 0.063 0.000 1.068 228 N HN 0.068 nan 8.380 nan 0.000 0.510 229 G N 0.960 109.775 108.800 0.024 0.000 2.400 229 G HA2 0.463 4.435 3.960 0.021 0.000 0.301 229 G HA3 0.463 4.435 3.960 0.021 0.000 0.301 229 G C 0.167 175.064 174.900 -0.005 0.000 1.154 229 G CA -0.315 44.778 45.100 -0.011 0.000 0.852 229 G HN 0.141 nan 8.290 nan 0.000 0.511 230 R N 0.508 120.980 120.500 -0.047 0.000 2.836 230 R HA 0.473 4.825 4.340 0.021 0.000 0.269 230 R C -2.266 174.024 176.300 -0.017 0.000 1.010 230 R CA -1.114 54.977 56.100 -0.014 0.000 0.930 230 R CB 1.272 31.565 30.300 -0.011 0.000 1.218 230 R HN 0.495 nan 8.270 nan 0.000 0.473 231 Y N 1.558 121.802 120.300 -0.094 0.000 2.393 231 Y HA 0.631 5.184 4.550 0.005 0.000 0.341 231 Y C -1.516 174.330 175.900 -0.090 0.000 0.988 231 Y CA -1.182 56.857 58.100 -0.102 0.000 1.078 231 Y CB 1.605 40.024 38.460 -0.069 0.000 1.203 231 Y HN 0.626 nan 8.280 nan 0.000 0.453 232 L N 5.519 126.228 121.223 -0.857 0.000 2.381 232 L HA 0.547 4.899 4.340 0.021 0.000 0.268 232 L C -1.422 174.847 176.870 -1.002 0.000 0.997 232 L CA -0.499 53.935 54.840 -0.675 0.000 0.818 232 L CB 2.268 44.108 42.059 -0.365 0.000 1.310 232 L HN 0.772 nan 8.230 nan 0.000 0.416 233 Q N 3.712 123.196 119.800 -0.528 0.000 2.333 233 Q HA 0.580 4.933 4.340 0.021 0.000 0.267 233 Q C -1.450 174.507 176.000 -0.072 0.000 1.012 233 Q CA -0.753 54.893 55.803 -0.261 0.000 0.824 233 Q CB 1.590 30.353 28.738 0.043 0.000 1.290 233 Q HN 0.590 nan 8.270 nan 0.000 0.449 234 I N 5.934 126.519 120.570 0.025 0.000 2.321 234 I HA 0.365 4.548 4.170 0.021 0.000 0.291 234 I C -2.222 173.970 176.117 0.127 0.000 0.998 234 I CA -2.589 58.776 61.300 0.109 0.000 1.227 234 I CB 0.674 38.815 38.000 0.236 0.000 1.368 234 I HN 0.498 nan 8.210 nan 0.000 0.466 235 P HA 0.201 nan 4.420 nan 0.000 0.274 235 P C -0.365 176.977 177.300 0.070 0.000 1.237 235 P CA -0.032 63.114 63.100 0.078 0.000 0.793 235 P CB 0.497 32.232 31.700 0.058 0.000 0.977 236 D N -1.778 118.660 120.400 0.064 0.000 2.772 236 D HA -0.158 4.494 4.640 0.021 0.000 0.233 236 D C -0.399 175.920 176.300 0.032 0.000 1.143 236 D CA 1.351 55.380 54.000 0.049 0.000 0.700 236 D CB -1.418 39.408 40.800 0.043 0.000 1.076 236 D HN 0.551 nan 8.370 nan 0.000 0.430 237 A N -0.034 122.806 122.820 0.034 0.000 2.359 237 A HA 0.725 5.058 4.320 0.021 0.000 0.303 237 A C 0.748 178.296 177.584 -0.061 0.000 1.066 237 A CA 0.108 52.107 52.037 -0.063 0.000 0.730 237 A CB 1.885 20.841 19.000 -0.074 0.000 1.211 237 A HN 0.174 nan 8.150 nan 0.000 0.439 238 G N -0.444 108.244 108.800 -0.186 0.000 2.510 238 G HA2 0.353 4.326 3.960 0.021 0.000 0.280 238 G HA3 0.353 4.326 3.960 0.021 0.000 0.280 238 G C 0.697 175.456 174.900 -0.234 0.000 1.386 238 G CA 0.023 45.026 45.100 -0.161 0.000 1.047 238 G HN 0.929 nan 8.290 nan 0.000 0.527 239 H N -1.003 117.913 119.070 -0.256 0.000 2.460 239 H HA 0.025 4.592 4.556 0.019 0.000 0.297 239 H C 1.744 176.881 175.328 -0.317 0.000 1.103 239 H CA 1.207 57.167 56.048 -0.147 0.000 1.292 239 H CB -0.092 29.561 29.762 -0.181 0.000 1.376 239 H HN 0.081 nan 8.280 nan 0.000 0.531 240 L N 0.247 121.030 121.223 -0.735 0.000 3.001 240 L HA 0.202 4.554 4.340 0.021 0.000 0.234 240 L C 1.966 178.171 176.870 -1.109 0.000 1.321 240 L CA 0.107 54.340 54.840 -1.011 0.000 1.138 240 L CB 0.217 41.517 42.059 -1.265 0.000 1.503 240 L HN 0.352 nan 8.230 nan 0.000 0.487 241 G N 0.811 108.771 108.800 -1.401 0.000 2.450 241 G HA2 -0.325 3.648 3.960 0.021 0.000 0.220 241 G HA3 -0.325 3.648 3.960 0.021 0.000 0.220 241 G C 1.271 175.714 174.900 -0.762 0.000 1.130 241 G CA 0.847 44.995 45.100 -1.587 0.000 0.760 241 G HN 0.616 nan 8.290 nan 0.000 0.557 242 F N -2.110 117.568 119.950 -0.453 0.000 2.558 242 F HA 0.399 4.938 4.527 0.020 0.000 0.298 242 F C 1.977 177.743 175.800 -0.056 0.000 1.119 242 F CA -0.017 57.965 58.000 -0.030 0.000 1.451 242 F CB -0.348 38.779 39.000 0.210 0.000 1.091 242 F HN 0.049 nan 8.300 nan 0.000 0.563 243 F N 0.802 120.197 119.950 -0.924 0.000 2.446 243 F HA 0.121 4.660 4.527 0.019 0.000 0.292 243 F C 2.504 178.052 175.800 -0.420 0.000 1.096 243 F CA 0.750 58.345 58.000 -0.676 0.000 1.438 243 F CB -0.019 38.537 39.000 -0.739 0.000 1.107 243 F HN 0.001 nan 8.300 nan 0.000 0.546 244 E N -0.163 119.916 120.200 -0.202 0.000 2.086 244 E HA -0.025 4.338 4.350 0.021 0.000 0.190 244 E C 0.501 177.087 176.600 -0.022 0.000 0.975 244 E CA 0.542 56.944 56.400 0.003 0.000 0.813 244 E CB 0.359 29.985 29.700 -0.123 0.000 0.768 244 E HN -0.033 nan 8.360 nan 0.000 0.457 245 R N 0.535 120.971 120.500 -0.107 0.000 2.835 245 R HA 0.189 4.542 4.340 0.021 0.000 0.290 245 R C -2.151 174.132 176.300 -0.029 0.000 1.410 245 R CA -1.607 54.467 56.100 -0.044 0.000 1.590 245 R CB 0.796 31.084 30.300 -0.019 0.000 1.288 245 R HN 0.243 nan 8.270 nan 0.000 0.637 246 P HA -0.102 nan 4.420 nan 0.000 0.219 246 P C 0.749 178.092 177.300 0.073 0.000 1.150 246 P CA 1.042 64.136 63.100 -0.009 0.000 0.814 246 P CB 0.579 32.209 31.700 -0.117 0.000 0.787 247 E N 0.250 120.479 120.200 0.049 0.000 2.051 247 E HA -0.121 4.242 4.350 0.021 0.000 0.192 247 E C 2.283 178.922 176.600 0.065 0.000 0.991 247 E CA 1.282 57.719 56.400 0.061 0.000 0.799 247 E CB -0.565 29.162 29.700 0.045 0.000 0.748 247 E HN 0.161 nan 8.360 nan 0.000 0.449 248 A N 0.949 123.804 122.820 0.058 0.000 1.902 248 A HA -0.152 4.181 4.320 0.021 0.000 0.217 248 A C 2.493 180.129 177.584 0.086 0.000 1.181 248 A CA 1.252 53.326 52.037 0.062 0.000 0.623 248 A CB -0.644 18.390 19.000 0.058 0.000 0.818 248 A HN 0.120 nan 8.150 nan 0.000 0.443 249 V N 0.758 120.747 119.914 0.126 0.000 2.323 249 V HA -0.213 3.920 4.120 0.021 0.000 0.244 249 V C 2.280 178.480 176.094 0.177 0.000 1.041 249 V CA 2.065 64.476 62.300 0.185 0.000 1.025 249 V CB -0.918 31.077 31.823 0.287 0.000 0.656 249 V HN 0.545 nan 8.190 nan 0.000 0.451 250 N N 0.178 118.988 118.700 0.184 0.000 2.120 250 N HA -0.138 4.615 4.740 0.021 0.000 0.188 250 N C 1.903 177.456 175.510 0.071 0.000 1.024 250 N CA 1.942 55.100 53.050 0.179 0.000 0.852 250 N CB -0.770 37.827 38.487 0.185 0.000 1.003 250 N HN 0.439 nan 8.380 nan 0.000 0.424 251 T N 1.078 115.666 114.554 0.058 0.000 2.720 251 T HA -0.127 4.236 4.350 0.021 0.000 0.268 251 T C 1.968 176.679 174.700 0.019 0.000 1.037 251 T CA 1.558 63.676 62.100 0.029 0.000 1.144 251 T CB -0.428 68.459 68.868 0.031 0.000 0.864 251 T HN 0.361 nan 8.240 nan 0.000 0.444 252 A N 1.488 124.322 122.820 0.023 0.000 1.877 252 A HA -0.063 4.270 4.320 0.021 0.000 0.216 252 A C 2.383 179.954 177.584 -0.021 0.000 1.186 252 A CA 1.618 53.652 52.037 -0.005 0.000 0.620 252 A CB -0.670 18.314 19.000 -0.026 0.000 0.822 252 A HN 0.460 nan 8.150 nan 0.000 0.443 253 M N -0.798 118.792 119.600 -0.016 0.000 2.132 253 M HA -0.067 4.426 4.480 0.021 0.000 0.263 253 M C 2.143 178.396 176.300 -0.078 0.000 1.065 253 M CA 1.294 56.546 55.300 -0.079 0.000 1.122 253 M CB -0.527 32.138 32.600 0.108 0.000 1.365 253 M HN 0.355 nan 8.290 nan 0.000 0.411 254 L N -0.151 121.035 121.223 -0.063 0.000 2.109 254 L HA -0.172 4.180 4.340 0.021 0.000 0.207 254 L C 2.460 179.353 176.870 0.038 0.000 1.086 254 L CA 1.166 55.975 54.840 -0.051 0.000 0.760 254 L CB -0.548 41.440 42.059 -0.119 0.000 0.910 254 L HN 0.257 nan 8.230 nan 0.000 0.437 255 K N -0.336 120.080 120.400 0.027 0.000 2.026 255 K HA -0.221 4.111 4.320 0.021 0.000 0.208 255 K C 2.084 178.719 176.600 0.058 0.000 1.048 255 K CA 1.723 58.035 56.287 0.041 0.000 0.929 255 K CB -0.327 32.194 32.500 0.035 0.000 0.713 255 K HN 0.102 nan 8.250 nan 0.000 0.439 256 F N 1.049 120.935 119.950 -0.107 0.000 2.075 256 F HA -0.212 4.330 4.527 0.024 0.000 0.297 256 F C 1.816 177.590 175.800 -0.043 0.000 1.113 256 F CA 1.433 59.347 58.000 -0.143 0.000 1.218 256 F CB -0.339 38.480 39.000 -0.302 0.000 0.984 256 F HN -0.121 nan 8.300 nan 0.000 0.472 257 F N 0.872 120.716 119.950 -0.176 0.000 2.216 257 F HA -0.027 4.516 4.527 0.027 0.000 0.300 257 F C 2.600 178.323 175.800 -0.130 0.000 1.085 257 F CA 0.807 58.650 58.000 -0.262 0.000 1.326 257 F CB -1.640 37.279 39.000 -0.136 0.000 1.027 257 F HN 0.119 nan 8.300 nan 0.000 0.497 258 A N -0.466 122.430 122.820 0.128 0.000 2.015 258 A HA -0.150 4.183 4.320 0.021 0.000 0.219 258 A C 2.332 179.911 177.584 -0.009 0.000 1.163 258 A CA 1.719 53.802 52.037 0.075 0.000 0.646 258 A CB -0.980 18.055 19.000 0.060 0.000 0.806 258 A HN 0.381 nan 8.150 nan 0.000 0.448 259 S N -0.706 114.951 115.700 -0.073 0.000 2.489 259 S HA 0.160 4.642 4.470 0.021 0.000 0.228 259 S C 0.665 175.193 174.600 -0.120 0.000 0.995 259 S CA 0.525 58.672 58.200 -0.089 0.000 0.934 259 S CB -1.068 62.082 63.200 -0.084 0.000 0.771 259 S HN 1.016 nan 8.310 nan 0.000 0.522 260 V N -1.304 118.505 119.914 -0.174 0.000 2.815 260 V HA 0.602 4.734 4.120 0.021 0.000 0.314 260 V C -0.449 175.598 176.094 -0.077 0.000 1.064 260 V CA -1.491 60.718 62.300 -0.153 0.000 0.952 260 V CB 1.386 33.050 31.823 -0.265 0.000 1.020 260 V HN 0.125 nan 8.190 nan 0.000 0.439 261 K N 2.198 122.565 120.400 -0.054 0.000 2.295 261 K HA 0.596 4.928 4.320 0.021 0.000 0.270 261 K C 0.565 177.145 176.600 -0.034 0.000 1.011 261 K CA 0.227 56.492 56.287 -0.036 0.000 0.953 261 K CB 1.315 33.797 32.500 -0.029 0.000 0.956 261 K HN 1.057 nan 8.250 nan 0.000 0.477 262 A N 0.000 122.802 122.820 -0.030 0.000 2.254 262 A HA 0.000 4.332 4.320 0.021 0.000 0.244 262 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 262 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486