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 3oad_1_A DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RD 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.895 174.900 -0.008 0.000 0.946 4 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 5 N N 0.884 119.581 118.700 -0.005 0.000 2.458 5 N HA 0.138 4.878 4.740 -0.000 0.000 0.274 5 N C 0.441 175.951 175.510 -0.001 0.000 1.242 5 N CA 0.086 53.134 53.050 -0.003 0.000 0.904 5 N CB 0.724 39.209 38.487 -0.002 0.000 1.206 5 N HN 0.760 nan 8.380 nan 0.000 0.510 6 T N -1.055 113.499 114.554 -0.001 0.000 2.806 6 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 6 T C 0.333 175.039 174.700 0.009 0.000 0.966 6 T CA -0.454 61.647 62.100 0.001 0.000 1.060 6 T CB 1.420 70.287 68.868 -0.002 0.000 0.927 6 T HN 0.146 nan 8.240 nan 0.000 0.485 7 T N 0.039 114.598 114.554 0.008 0.000 2.829 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 7 T C -0.342 174.359 174.700 0.001 0.000 0.999 7 T CA -0.888 61.220 62.100 0.012 0.000 0.983 7 T CB 1.598 70.470 68.868 0.006 0.000 0.968 7 T HN 0.713 nan 8.240 nan 0.000 0.446 8 S N 1.978 117.677 115.700 -0.001 0.000 2.519 8 S HA 0.669 5.139 4.470 -0.000 0.000 0.309 8 S C -0.056 174.513 174.600 -0.051 0.000 1.100 8 S CA -0.610 57.578 58.200 -0.019 0.000 1.059 8 S CB 0.835 64.027 63.200 -0.014 0.000 1.008 8 S HN 1.154 nan 8.310 nan 0.000 0.478 9 S N 3.287 118.956 115.700 -0.052 0.000 2.722 9 S HA 0.878 5.348 4.470 -0.000 0.000 0.292 9 S C -0.889 173.664 174.600 -0.079 0.000 1.135 9 S CA -0.589 57.565 58.200 -0.076 0.000 1.003 9 S CB 1.419 64.591 63.200 -0.047 0.000 1.067 9 S HN 0.742 nan 8.310 nan 0.000 0.546 10 V N 2.423 122.278 119.914 -0.098 0.000 2.624 10 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 10 V C -0.821 175.265 176.094 -0.012 0.000 1.077 10 V CA -0.797 61.464 62.300 -0.065 0.000 0.905 10 V CB 1.459 33.183 31.823 -0.166 0.000 1.025 10 V HN 0.862 nan 8.190 nan 0.000 0.440 11 I N 5.307 125.900 120.570 0.039 0.000 2.648 11 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 11 I C 0.233 176.410 176.117 0.100 0.000 1.153 11 I CA 0.518 61.861 61.300 0.071 0.000 1.426 11 I CB 0.479 38.520 38.000 0.068 0.000 1.381 11 I HN 0.426 nan 8.210 nan 0.000 0.571 12 L N 5.186 126.476 121.223 0.111 0.000 2.322 12 L HA 0.479 4.819 4.340 -0.000 0.000 0.269 12 L C 0.321 177.189 176.870 -0.003 0.000 1.012 12 L CA -0.691 54.210 54.840 0.102 0.000 0.815 12 L CB 1.808 43.974 42.059 0.178 0.000 1.295 12 L HN 0.489 nan 8.230 nan 0.000 0.438 13 T N 0.997 115.436 114.554 -0.192 0.000 2.795 13 T HA 0.192 4.542 4.350 -0.000 0.000 0.282 13 T C -0.180 174.180 174.700 -0.567 0.000 0.980 13 T CA -0.388 61.496 62.100 -0.361 0.000 1.012 13 T CB 0.795 69.387 68.868 -0.459 0.000 0.936 13 T HN 0.370 nan 8.240 nan 0.000 0.457 14 N N 2.657 121.105 118.700 -0.420 0.000 2.462 14 N HA 0.110 4.850 4.740 -0.000 0.000 0.242 14 N C -1.482 173.775 175.510 -0.421 0.000 1.010 14 N CA -0.559 52.092 53.050 -0.665 0.000 0.939 14 N CB 0.165 38.388 38.487 -0.440 0.000 1.127 14 N HN 0.637 nan 8.380 nan 0.000 0.509 15 Y N 5.725 125.710 120.300 -0.525 0.000 2.434 15 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 15 Y C 0.803 176.585 175.900 -0.196 0.000 0.965 15 Y CA -0.349 57.623 58.100 -0.212 0.000 1.205 15 Y CB 0.284 38.761 38.460 0.028 0.000 1.121 15 Y HN 0.619 nan 8.280 nan 0.000 0.507 16 M N 4.674 123.932 119.600 -0.570 0.000 2.762 16 M HA -0.380 4.100 4.480 -0.000 0.000 0.190 16 M C -0.033 176.112 176.300 -0.258 0.000 0.586 16 M CA 1.441 56.446 55.300 -0.491 0.000 0.620 16 M CB -1.131 31.011 32.600 -0.764 0.000 2.269 16 M HN 0.837 nan 8.290 nan 0.000 0.563 17 D N -1.887 118.357 120.400 -0.260 0.000 3.046 17 D HA -0.170 4.469 4.640 -0.000 0.000 0.210 17 D C 1.044 177.342 176.300 -0.003 0.000 1.124 17 D CA 2.037 55.970 54.000 -0.113 0.000 0.986 17 D CB -1.175 39.614 40.800 -0.019 0.000 1.118 17 D HN 0.811 nan 8.370 nan 0.000 0.416 18 T N -3.926 110.597 114.554 -0.051 0.000 2.969 18 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 18 T C 0.695 175.483 174.700 0.147 0.000 1.021 18 T CA -0.107 62.046 62.100 0.088 0.000 1.003 18 T CB 0.739 69.674 68.868 0.112 0.000 1.040 18 T HN 0.123 nan 8.240 nan 0.000 0.492 19 Q N 0.153 119.994 119.800 0.069 0.000 2.304 19 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 19 Q C -2.023 173.855 176.000 -0.203 0.000 1.035 19 Q CA -0.744 55.156 55.803 0.161 0.000 0.781 19 Q CB 2.397 31.431 28.738 0.494 0.000 1.261 19 Q HN 0.414 nan 8.270 nan 0.000 0.444 20 Y N 2.150 122.353 120.300 -0.163 0.000 2.326 20 Y HA 0.453 5.003 4.550 0.000 0.000 0.329 20 Y C -0.966 174.849 175.900 -0.142 0.000 0.973 20 Y CA -0.882 57.003 58.100 -0.359 0.000 1.162 20 Y CB 1.232 39.227 38.460 -0.775 0.000 1.147 20 Y HN 0.553 nan 8.280 nan 0.000 0.456 21 Y N 0.332 120.671 120.300 0.063 0.000 2.597 21 Y HA 0.990 5.539 4.550 -0.001 0.000 0.340 21 Y C -0.399 175.595 175.900 0.157 0.000 1.097 21 Y CA -1.785 56.337 58.100 0.037 0.000 1.037 21 Y CB 1.354 39.772 38.460 -0.070 0.000 1.305 21 Y HN 0.617 nan 8.280 nan 0.000 0.463 22 G N 0.106 109.160 108.800 0.423 0.000 3.022 22 G HA2 0.500 4.460 3.960 -0.000 0.000 0.284 22 G HA3 0.500 4.460 3.960 -0.000 0.000 0.284 22 G C -1.868 173.235 174.900 0.339 0.000 1.375 22 G CA -1.162 44.179 45.100 0.402 0.000 0.902 22 G HN 0.807 nan 8.290 nan 0.000 0.538 23 E N -0.413 119.961 120.200 0.291 0.000 2.197 23 E HA 0.533 4.883 4.350 -0.000 0.000 0.281 23 E C -0.113 176.622 176.600 0.225 0.000 0.995 23 E CA -0.629 55.900 56.400 0.215 0.000 0.808 23 E CB 1.029 30.821 29.700 0.154 0.000 1.093 23 E HN 0.529 nan 8.360 nan 0.000 0.394 24 I N 0.361 121.044 120.570 0.187 0.000 2.846 24 I HA 0.812 4.982 4.170 -0.000 0.000 0.307 24 I C -0.062 176.146 176.117 0.151 0.000 1.053 24 I CA -1.189 60.206 61.300 0.160 0.000 1.050 24 I CB 2.224 40.294 38.000 0.118 0.000 1.239 24 I HN 0.516 nan 8.210 nan 0.000 0.439 25 G N 4.204 113.071 108.800 0.112 0.000 2.415 25 G HA2 0.738 4.698 3.960 -0.000 0.000 0.327 25 G HA3 0.738 4.698 3.960 -0.000 0.000 0.327 25 G C -1.014 173.943 174.900 0.094 0.000 1.182 25 G CA -0.740 44.431 45.100 0.119 0.000 0.924 25 G HN 0.613 nan 8.290 nan 0.000 0.470 26 I N 1.689 122.361 120.570 0.170 0.000 2.447 26 I HA 0.710 4.880 4.170 -0.000 0.000 0.287 26 I C 0.585 176.878 176.117 0.294 0.000 1.023 26 I CA -0.324 61.017 61.300 0.068 0.000 1.083 26 I CB 1.716 39.529 38.000 -0.310 0.000 1.245 26 I HN 1.014 nan 8.210 nan 0.000 0.434 27 G N 4.046 112.989 108.800 0.238 0.000 2.498 27 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.651 27 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.651 27 G C -0.767 174.254 174.900 0.202 0.000 1.284 27 G CA -0.929 44.371 45.100 0.333 0.000 0.950 27 G HN 0.541 nan 8.290 nan 0.000 0.511 28 T N 3.305 117.969 114.554 0.183 0.000 2.906 28 T HA 0.657 5.007 4.350 -0.000 0.000 0.302 28 T C -2.283 172.471 174.700 0.090 0.000 1.002 28 T CA -0.530 61.641 62.100 0.118 0.000 0.988 28 T CB 2.311 71.243 68.868 0.106 0.000 0.972 28 T HN 0.659 nan 8.240 nan 0.000 0.447 29 P HA 0.312 nan 4.420 nan 0.000 0.272 29 P C -2.866 174.483 177.300 0.081 0.000 1.240 29 P CA -1.722 61.414 63.100 0.061 0.000 0.791 29 P CB -0.419 31.304 31.700 0.037 0.000 0.978 30 P HA 0.160 nan 4.420 nan 0.000 0.271 30 P C -0.534 176.814 177.300 0.080 0.000 1.220 30 P CA 0.366 63.524 63.100 0.096 0.000 0.768 30 P CB 0.215 31.957 31.700 0.070 0.000 0.848 31 Q N 1.368 121.254 119.800 0.143 0.000 2.303 31 Q HA 0.339 4.679 4.340 -0.000 0.000 0.257 31 Q C 0.147 176.121 176.000 -0.042 0.000 0.941 31 Q CA -0.512 55.321 55.803 0.050 0.000 0.931 31 Q CB 0.879 29.744 28.738 0.211 0.000 1.215 31 Q HN 0.450 nan 8.270 nan 0.000 0.437 32 T N -0.316 114.089 114.554 -0.249 0.000 2.845 32 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 32 T C -0.461 173.936 174.700 -0.506 0.000 0.980 32 T CA -0.434 61.552 62.100 -0.190 0.000 1.071 32 T CB 0.403 69.221 68.868 -0.082 0.000 0.941 32 T HN 0.281 nan 8.240 nan 0.000 0.487 33 F N 0.548 120.512 119.950 0.024 0.000 2.576 33 F HA 0.485 5.013 4.527 0.001 0.000 0.313 33 F C 0.498 176.308 175.800 0.018 0.000 1.078 33 F CA -1.359 56.648 58.000 0.011 0.000 0.921 33 F CB 2.276 41.264 39.000 -0.020 0.000 1.232 33 F HN 0.407 nan 8.300 nan 0.000 0.459 34 K N 2.805 123.311 120.400 0.178 0.000 2.297 34 K HA 0.577 4.897 4.320 -0.000 0.000 0.286 34 K C -0.834 175.833 176.600 0.111 0.000 1.053 34 K CA -0.532 55.834 56.287 0.132 0.000 0.940 34 K CB 1.199 33.688 32.500 -0.019 0.000 1.019 34 K HN 0.481 nan 8.250 nan 0.000 0.475 35 V N -0.497 119.422 119.914 0.008 0.000 2.962 35 V HA 0.491 4.611 4.120 -0.000 0.000 0.313 35 V C -0.325 175.524 176.094 -0.408 0.000 1.099 35 V CA -1.183 60.990 62.300 -0.211 0.000 0.971 35 V CB 1.822 33.400 31.823 -0.408 0.000 1.028 35 V HN 0.359 nan 8.190 nan 0.000 0.430 36 V N 3.075 122.684 119.914 -0.508 0.000 2.509 36 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 36 V C -0.444 175.441 176.094 -0.348 0.000 1.047 36 V CA -0.031 62.028 62.300 -0.402 0.000 0.952 36 V CB 1.121 32.632 31.823 -0.520 0.000 0.988 36 V HN 0.734 nan 8.190 nan 0.000 0.469 37 F N 3.077 123.114 119.950 0.145 0.000 2.350 37 F HA 0.378 4.905 4.527 -0.001 0.000 0.365 37 F C 0.295 176.247 175.800 0.253 0.000 1.122 37 F CA -0.459 57.655 58.000 0.191 0.000 1.139 37 F CB 0.866 39.973 39.000 0.179 0.000 1.220 37 F HN 0.411 nan 8.300 nan 0.000 0.499 38 D N 2.190 122.731 120.400 0.235 0.000 2.464 38 D HA 0.105 4.745 4.640 -0.000 0.000 0.243 38 D C 1.045 177.417 176.300 0.119 0.000 1.104 38 D CA -0.377 53.705 54.000 0.136 0.000 0.883 38 D CB 1.026 41.889 40.800 0.105 0.000 1.050 38 D HN 0.540 nan 8.370 nan 0.000 0.524 39 T N -0.192 114.408 114.554 0.076 0.000 3.155 39 T HA 0.045 4.395 4.350 -0.000 0.000 0.264 39 T C 1.604 176.366 174.700 0.103 0.000 1.160 39 T CA 0.456 62.616 62.100 0.100 0.000 1.075 39 T CB 0.072 68.978 68.868 0.063 0.000 0.921 39 T HN 0.301 nan 8.240 nan 0.000 0.533 40 G N 0.807 109.660 108.800 0.088 0.000 3.042 40 G HA2 0.395 4.355 3.960 -0.000 0.000 0.212 40 G HA3 0.395 4.355 3.960 -0.000 0.000 0.212 40 G C 0.407 175.384 174.900 0.129 0.000 1.166 40 G CA 0.153 45.315 45.100 0.103 0.000 0.767 40 G HN 0.782 nan 8.290 nan 0.000 0.546 41 S N -2.140 113.643 115.700 0.139 0.000 2.685 41 S HA 0.681 5.151 4.470 -0.000 0.000 0.282 41 S C 0.037 174.720 174.600 0.138 0.000 1.159 41 S CA -0.160 58.133 58.200 0.155 0.000 0.833 41 S CB 1.905 65.215 63.200 0.184 0.000 1.151 41 S HN -0.099 nan 8.310 nan 0.000 0.485 42 S N 0.145 115.923 115.700 0.129 0.000 2.787 42 S HA 0.375 4.845 4.470 -0.000 0.000 0.255 42 S C -0.339 174.280 174.600 0.033 0.000 1.051 42 S CA -0.356 57.897 58.200 0.089 0.000 1.124 42 S CB -0.179 63.086 63.200 0.108 0.000 1.104 42 S HN 0.717 nan 8.310 nan 0.000 0.623 43 N N 0.652 119.363 118.700 0.019 0.000 2.483 43 N HA 0.585 5.325 4.740 -0.000 0.000 0.285 43 N C -1.038 174.374 175.510 -0.163 0.000 1.210 43 N CA -0.506 52.456 53.050 -0.147 0.000 0.931 43 N CB 1.107 39.389 38.487 -0.342 0.000 1.220 43 N HN -0.131 nan 8.380 nan 0.000 0.542 44 V N 0.983 120.727 119.914 -0.284 0.000 2.398 44 V HA 0.476 4.595 4.120 -0.000 0.000 0.286 44 V C -1.085 174.813 176.094 -0.328 0.000 1.026 44 V CA -0.581 61.599 62.300 -0.201 0.000 0.868 44 V CB 0.394 32.134 31.823 -0.138 0.000 0.982 44 V HN 0.589 nan 8.190 nan 0.000 0.443 45 W N 3.870 125.092 121.300 -0.130 0.000 2.785 45 W HA 0.770 5.429 4.660 -0.002 0.000 0.333 45 W C -0.436 175.934 176.519 -0.248 0.000 1.062 45 W CA -0.844 56.400 57.345 -0.168 0.000 1.233 45 W CB 2.141 31.485 29.460 -0.194 0.000 1.413 45 W HN 0.559 nan 8.180 nan 0.000 0.489 46 V N 0.224 120.126 119.914 -0.020 0.000 3.102 46 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 46 V C -2.805 173.219 176.094 -0.116 0.000 1.135 46 V CA -3.542 58.625 62.300 -0.222 0.000 1.022 46 V CB 1.698 33.090 31.823 -0.719 0.000 1.056 46 V HN 0.271 nan 8.190 nan 0.000 0.436 47 P HA 0.229 nan 4.420 nan 0.000 0.268 47 P C -0.268 177.070 177.300 0.063 0.000 1.205 47 P CA 0.442 63.535 63.100 -0.012 0.000 0.771 47 P CB 0.702 32.435 31.700 0.055 0.000 0.858 48 S N 1.195 116.921 115.700 0.044 0.000 2.610 48 S HA 0.184 4.654 4.470 -0.000 0.000 0.273 48 S C 1.414 176.094 174.600 0.133 0.000 1.274 48 S CA -0.146 58.117 58.200 0.106 0.000 1.023 48 S CB 0.143 63.376 63.200 0.055 0.000 0.962 48 S HN 0.465 nan 8.310 nan 0.000 0.523 49 S N 2.852 118.636 115.700 0.140 0.000 2.555 49 S HA 0.077 4.547 4.470 -0.000 0.000 0.230 49 S C 0.957 175.615 174.600 0.096 0.000 0.978 49 S CA 0.501 58.756 58.200 0.091 0.000 0.934 49 S CB -0.246 62.971 63.200 0.030 0.000 0.766 49 S HN 0.662 nan 8.310 nan 0.000 0.533 50 K N 0.465 120.953 120.400 0.147 0.000 2.374 50 K HA 0.290 4.610 4.320 -0.000 0.000 0.196 50 K C 0.213 176.905 176.600 0.153 0.000 1.023 50 K CA -0.158 56.227 56.287 0.163 0.000 1.103 50 K CB 0.063 32.725 32.500 0.269 0.000 0.848 50 K HN 0.484 nan 8.250 nan 0.000 0.528 51 c N 1.833 120.508 118.600 0.125 0.000 2.464 51 c HA 0.327 4.897 4.570 -0.000 0.000 0.370 51 c C 0.798 174.990 174.090 0.169 0.000 1.267 51 c CA -0.836 55.568 56.329 0.124 0.000 1.781 51 c CB -0.839 41.705 42.510 0.056 0.000 2.431 51 c HN 0.520 nan 8.230 nan 0.000 0.556 52 S N 4.584 120.437 115.700 0.255 0.000 2.573 52 S HA -0.008 4.462 4.470 -0.000 0.000 0.297 52 S C 1.584 176.253 174.600 0.115 0.000 1.280 52 S CA 0.212 58.514 58.200 0.170 0.000 1.061 52 S CB 0.401 63.679 63.200 0.130 0.000 0.812 52 S HN 0.937 nan 8.310 nan 0.000 0.500 53 R N 3.179 123.688 120.500 0.014 0.000 2.293 53 R HA 0.004 4.343 4.340 -0.000 0.000 0.219 53 R C 1.182 177.420 176.300 -0.103 0.000 1.091 53 R CA 1.109 57.182 56.100 -0.045 0.000 1.004 53 R CB -0.487 29.777 30.300 -0.060 0.000 0.865 53 R HN 0.569 nan 8.270 nan 0.000 0.469 54 L N 0.651 121.780 121.223 -0.156 0.000 2.645 54 L HA 0.123 4.463 4.340 -0.000 0.000 0.235 54 L C -0.414 176.180 176.870 -0.461 0.000 1.150 54 L CA 0.391 55.061 54.840 -0.283 0.000 0.911 54 L CB -0.102 41.769 42.059 -0.314 0.000 1.077 54 L HN 0.127 nan 8.230 nan 0.000 0.438 55 Y N -1.211 119.059 120.300 -0.050 0.000 2.417 55 Y HA 0.183 4.733 4.550 0.001 0.000 0.336 55 Y C 1.813 177.668 175.900 -0.074 0.000 0.961 55 Y CA -0.762 57.312 58.100 -0.042 0.000 1.215 55 Y CB 0.557 39.001 38.460 -0.026 0.000 1.120 55 Y HN -0.005 nan 8.280 nan 0.000 0.499 56 T N 0.674 115.256 114.554 0.045 0.000 2.685 56 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 56 T C 2.158 176.873 174.700 0.025 0.000 1.034 56 T CA 1.834 63.923 62.100 -0.018 0.000 1.149 56 T CB -0.168 68.723 68.868 0.039 0.000 0.860 56 T HN 0.751 nan 8.240 nan 0.000 0.449 57 A N 0.033 122.926 122.820 0.122 0.000 2.070 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 57 A C 2.547 180.252 177.584 0.202 0.000 1.159 57 A CA 1.361 53.502 52.037 0.174 0.000 0.656 57 A CB -1.038 18.060 19.000 0.164 0.000 0.800 57 A HN 0.674 nan 8.150 nan 0.000 0.453 58 c N -2.953 115.716 118.600 0.116 0.000 2.525 58 c HA 0.109 4.679 4.570 -0.000 0.000 0.291 58 c C 2.454 176.539 174.090 -0.008 0.000 1.351 58 c CA 0.438 56.826 56.329 0.100 0.000 1.771 58 c CB -0.704 41.860 42.510 0.090 0.000 2.177 58 c HN 0.431 nan 8.230 nan 0.000 0.510 59 V N 0.107 119.927 119.914 -0.157 0.000 2.660 59 V HA -0.211 3.909 4.120 -0.000 0.000 0.257 59 V C 1.169 176.945 176.094 -0.531 0.000 1.088 59 V CA 1.969 64.041 62.300 -0.379 0.000 1.106 59 V CB -0.484 31.016 31.823 -0.537 0.000 0.686 59 V HN 0.769 nan 8.190 nan 0.000 0.481 60 Y N -2.055 118.133 120.300 -0.186 0.000 2.612 60 Y HA 0.372 4.922 4.550 -0.000 0.000 0.250 60 Y C 0.816 176.467 175.900 -0.415 0.000 1.175 60 Y CA -0.692 57.229 58.100 -0.298 0.000 1.205 60 Y CB 0.308 38.560 38.460 -0.346 0.000 1.201 60 Y HN 0.404 nan 8.280 nan 0.000 0.532 61 H N -0.803 118.302 119.070 0.058 0.000 2.754 61 H HA 0.394 4.950 4.556 0.000 0.000 0.352 61 H C -0.349 175.011 175.328 0.054 0.000 1.213 61 H CA -1.356 54.711 56.048 0.032 0.000 1.244 61 H CB 0.891 30.656 29.762 0.004 0.000 1.843 61 H HN -0.232 nan 8.280 nan 0.000 0.587 62 K N 1.659 122.197 120.400 0.231 0.000 2.249 62 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 62 K C -0.716 176.118 176.600 0.389 0.000 1.033 62 K CA -0.181 56.203 56.287 0.161 0.000 0.946 62 K CB 0.820 33.272 32.500 -0.080 0.000 1.005 62 K HN 0.396 nan 8.250 nan 0.000 0.469 63 L N 2.732 124.139 121.223 0.308 0.000 2.329 63 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 63 L C 0.007 177.148 176.870 0.452 0.000 1.014 63 L CA -1.177 53.872 54.840 0.348 0.000 0.814 63 L CB 0.830 42.994 42.059 0.176 0.000 1.257 63 L HN 0.395 nan 8.230 nan 0.000 0.424 64 F N 2.490 122.641 119.950 0.335 0.000 2.456 64 F HA 0.187 4.714 4.527 0.001 0.000 0.358 64 F C 0.195 176.097 175.800 0.170 0.000 1.095 64 F CA -0.127 58.067 58.000 0.323 0.000 1.216 64 F CB 0.555 39.651 39.000 0.162 0.000 1.125 64 F HN 0.394 nan 8.300 nan 0.000 0.549 65 D N 5.279 125.311 120.400 -0.613 0.000 2.461 65 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 65 D C 0.740 176.504 176.300 -0.895 0.000 1.094 65 D CA 0.039 53.718 54.000 -0.534 0.000 0.868 65 D CB 1.549 42.194 40.800 -0.258 0.000 1.062 65 D HN 0.712 nan 8.370 nan 0.000 0.530 66 A N 2.604 124.922 122.820 -0.837 0.000 1.986 66 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 66 A C 1.886 179.152 177.584 -0.531 0.000 1.171 66 A CA 1.948 53.477 52.037 -0.847 0.000 0.640 66 A CB -0.361 17.929 19.000 -1.183 0.000 0.811 66 A HN 0.547 nan 8.150 nan 0.000 0.451 67 S N -1.080 114.412 115.700 -0.347 0.000 2.660 67 S HA 0.019 4.488 4.470 -0.000 0.000 0.223 67 S C 0.403 174.928 174.600 -0.126 0.000 0.963 67 S CA 0.737 58.835 58.200 -0.171 0.000 0.932 67 S CB -0.136 62.996 63.200 -0.114 0.000 0.775 67 S HN 0.467 nan 8.310 nan 0.000 0.531 68 D N 1.075 121.371 120.400 -0.174 0.000 2.398 68 D HA 0.220 4.860 4.640 -0.000 0.000 0.210 68 D C -0.165 176.106 176.300 -0.049 0.000 1.094 68 D CA 0.170 54.108 54.000 -0.103 0.000 0.839 68 D CB 0.840 41.572 40.800 -0.115 0.000 0.963 68 D HN 0.380 nan 8.370 nan 0.000 0.506 69 S N 0.067 115.747 115.700 -0.032 0.000 2.456 69 S HA 0.231 4.701 4.470 -0.000 0.000 0.316 69 S C 1.183 175.882 174.600 0.165 0.000 1.089 69 S CA -0.537 57.723 58.200 0.101 0.000 1.101 69 S CB 1.159 64.493 63.200 0.223 0.000 0.995 69 S HN 0.050 nan 8.310 nan 0.000 0.468 70 S N 3.055 118.840 115.700 0.141 0.000 2.527 70 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 70 S C 1.253 175.946 174.600 0.155 0.000 0.985 70 S CA 0.741 59.020 58.200 0.132 0.000 0.921 70 S CB -0.239 63.013 63.200 0.087 0.000 0.772 70 S HN 0.729 nan 8.310 nan 0.000 0.529 71 S N -0.445 115.370 115.700 0.192 0.000 2.540 71 S HA 0.249 4.719 4.470 -0.000 0.000 0.218 71 S C 0.167 174.906 174.600 0.232 0.000 0.977 71 S CA -0.797 57.508 58.200 0.175 0.000 0.918 71 S CB -0.860 62.428 63.200 0.146 0.000 0.806 71 S HN 0.623 nan 8.310 nan 0.000 0.496 72 Y N 3.447 123.862 120.300 0.190 0.000 2.610 72 Y HA 0.273 4.823 4.550 -0.000 0.000 0.332 72 Y C -0.100 175.897 175.900 0.162 0.000 1.201 72 Y CA 0.181 58.424 58.100 0.237 0.000 1.465 72 Y CB 0.426 39.064 38.460 0.298 0.000 1.283 72 Y HN -0.038 nan 8.280 nan 0.000 0.563 73 K N 6.583 126.685 120.400 -0.497 0.000 2.502 73 K HA 0.093 4.413 4.320 -0.000 0.000 0.254 73 K C -0.918 175.202 176.600 -0.800 0.000 0.947 73 K CA -0.812 55.151 56.287 -0.540 0.000 0.834 73 K CB 1.064 33.437 32.500 -0.210 0.000 1.112 73 K HN 0.806 nan 8.250 nan 0.000 0.427 74 H N 3.446 122.026 119.070 -0.817 0.000 2.815 74 H HA 0.044 4.601 4.556 0.001 0.000 0.350 74 H C -0.460 174.752 175.328 -0.194 0.000 1.080 74 H CA 1.197 56.988 56.048 -0.428 0.000 1.433 74 H CB 0.998 30.700 29.762 -0.099 0.000 1.432 74 H HN 0.724 nan 8.280 nan 0.000 0.592 75 N N 2.236 120.489 118.700 -0.745 0.000 2.979 75 N HA 0.012 4.752 4.740 -0.000 0.000 0.247 75 N C 1.118 176.219 175.510 -0.683 0.000 1.012 75 N CA 0.956 53.655 53.050 -0.586 0.000 1.061 75 N CB 0.334 38.642 38.487 -0.298 0.000 1.677 75 N HN 0.856 nan 8.380 nan 0.000 0.558 76 G N 0.655 109.214 108.800 -0.401 0.000 2.176 76 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 76 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 76 G C -0.026 174.845 174.900 -0.049 0.000 0.979 76 G CA 0.735 45.710 45.100 -0.209 0.000 0.641 76 G HN 0.461 nan 8.290 nan 0.000 0.530 77 T N 2.564 117.085 114.554 -0.055 0.000 2.778 77 T HA 0.304 4.654 4.350 -0.000 0.000 0.282 77 T C 0.650 175.382 174.700 0.053 0.000 0.983 77 T CA 0.562 62.655 62.100 -0.012 0.000 1.193 77 T CB 0.360 69.202 68.868 -0.043 0.000 0.938 77 T HN 0.472 nan 8.240 nan 0.000 0.523 78 E N 3.315 123.558 120.200 0.071 0.000 2.414 78 E HA 0.311 4.661 4.350 -0.000 0.000 0.263 78 E C 0.139 176.789 176.600 0.084 0.000 1.000 78 E CA -0.121 56.346 56.400 0.111 0.000 0.914 78 E CB 0.498 30.252 29.700 0.091 0.000 0.948 78 E HN 0.535 nan 8.360 nan 0.000 0.444 79 L N -0.655 120.636 121.223 0.113 0.000 2.434 79 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 79 L C -0.950 176.064 176.870 0.240 0.000 0.983 79 L CA -0.830 54.086 54.840 0.127 0.000 0.820 79 L CB 2.450 44.538 42.059 0.048 0.000 1.361 79 L HN 0.256 nan 8.230 nan 0.000 0.410 80 T N 3.213 117.894 114.554 0.212 0.000 2.887 80 T HA 0.655 5.004 4.350 -0.000 0.000 0.288 80 T C -0.853 173.952 174.700 0.174 0.000 1.021 80 T CA -0.467 61.730 62.100 0.161 0.000 1.000 80 T CB 2.248 71.170 68.868 0.089 0.000 1.034 80 T HN 0.652 nan 8.240 nan 0.000 0.467 81 L N 2.512 123.767 121.223 0.053 0.000 2.362 81 L HA 0.595 4.934 4.340 -0.000 0.000 0.275 81 L C -0.405 176.491 176.870 0.043 0.000 0.998 81 L CA -0.789 54.078 54.840 0.046 0.000 0.820 81 L CB 1.199 43.212 42.059 -0.076 0.000 1.270 81 L HN 0.513 nan 8.230 nan 0.000 0.415 82 R N 4.730 125.281 120.500 0.086 0.000 2.296 82 R HA 0.204 4.544 4.340 -0.000 0.000 0.327 82 R C -1.255 175.127 176.300 0.136 0.000 1.137 82 R CA -0.333 55.821 56.100 0.089 0.000 1.020 82 R CB 0.442 30.779 30.300 0.060 0.000 1.110 82 R HN 0.519 nan 8.270 nan 0.000 0.499 83 Y N 0.814 121.130 120.300 0.028 0.000 2.335 83 Y HA -0.043 4.507 4.550 -0.001 0.000 0.323 83 Y C 1.678 177.599 175.900 0.034 0.000 1.224 83 Y CA 0.194 58.326 58.100 0.053 0.000 1.241 83 Y CB 1.370 39.908 38.460 0.130 0.000 1.235 83 Y HN 0.616 nan 8.280 nan 0.000 0.492 84 S N -0.607 114.834 115.700 -0.432 0.000 2.442 84 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 84 S C 1.352 175.912 174.600 -0.066 0.000 1.007 84 S CA 1.467 59.526 58.200 -0.237 0.000 0.965 84 S CB -0.812 62.194 63.200 -0.324 0.000 0.773 84 S HN 0.841 nan 8.310 nan 0.000 0.504 85 T N -2.189 112.400 114.554 0.058 0.000 3.122 85 T HA 0.565 4.915 4.350 -0.000 0.000 0.250 85 T C 0.811 175.595 174.700 0.140 0.000 1.067 85 T CA 0.187 62.357 62.100 0.117 0.000 0.966 85 T CB -0.073 68.898 68.868 0.173 0.000 1.002 85 T HN 1.149 nan 8.240 nan 0.000 0.542 86 G N 0.302 109.193 108.800 0.152 0.000 2.340 86 G HA2 0.248 4.208 3.960 -0.000 0.000 0.527 86 G HA3 0.248 4.208 3.960 -0.000 0.000 0.527 86 G C -0.840 174.146 174.900 0.142 0.000 1.381 86 G CA -0.749 44.427 45.100 0.126 0.000 1.001 86 G HN 0.277 nan 8.290 nan 0.000 0.626 87 T N 0.260 114.858 114.554 0.073 0.000 2.869 87 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 87 T C 0.489 175.155 174.700 -0.057 0.000 0.987 87 T CA -0.279 61.838 62.100 0.029 0.000 1.109 87 T CB 1.606 70.485 68.868 0.018 0.000 0.932 87 T HN 0.822 nan 8.240 nan 0.000 0.518 88 V N 4.052 123.879 119.914 -0.146 0.000 2.394 88 V HA 0.638 4.757 4.120 -0.000 0.000 0.282 88 V C 0.193 176.097 176.094 -0.316 0.000 1.031 88 V CA -0.527 61.549 62.300 -0.373 0.000 0.881 88 V CB 1.125 32.538 31.823 -0.682 0.000 0.982 88 V HN 1.123 nan 8.190 nan 0.000 0.451 89 S N 2.935 118.483 115.700 -0.253 0.000 2.579 89 S HA 1.003 5.473 4.470 -0.000 0.000 0.272 89 S C -0.277 174.327 174.600 0.006 0.000 1.141 89 S CA -0.059 58.101 58.200 -0.066 0.000 0.843 89 S CB 2.400 65.599 63.200 -0.001 0.000 1.122 89 S HN 1.221 nan 8.310 nan 0.000 0.468 90 G N 0.325 109.218 108.800 0.155 0.000 2.562 90 G HA2 0.663 4.623 3.960 -0.000 0.000 0.190 90 G HA3 0.663 4.623 3.960 -0.000 0.000 0.190 90 G C -1.797 173.198 174.900 0.158 0.000 1.196 90 G CA -0.261 44.894 45.100 0.093 0.000 0.986 90 G HN 1.506 nan 8.290 nan 0.000 0.512 91 F N -0.995 118.972 119.950 0.029 0.000 2.654 91 F HA 0.764 5.290 4.527 -0.001 0.000 0.308 91 F C -0.681 175.018 175.800 -0.167 0.000 1.108 91 F CA -1.501 56.466 58.000 -0.056 0.000 0.957 91 F CB 1.084 40.063 39.000 -0.034 0.000 1.309 91 F HN 0.445 nan 8.300 nan 0.000 0.446 92 L N 2.557 123.760 121.223 -0.033 0.000 2.490 92 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 92 L C 0.169 176.911 176.870 -0.213 0.000 1.201 92 L CA 0.427 55.134 54.840 -0.222 0.000 0.869 92 L CB 0.958 42.898 42.059 -0.197 0.000 1.123 92 L HN 0.817 nan 8.230 nan 0.000 0.484 93 S N 1.964 117.350 115.700 -0.523 0.000 2.595 93 S HA 0.420 4.890 4.470 -0.000 0.000 0.281 93 S C -1.156 173.031 174.600 -0.689 0.000 1.117 93 S CA -0.628 57.261 58.200 -0.519 0.000 0.873 93 S CB 2.419 65.293 63.200 -0.543 0.000 1.108 93 S HN 0.587 nan 8.310 nan 0.000 0.477 94 Q N 1.558 121.145 119.800 -0.355 0.000 2.353 94 Q HA 0.589 4.929 4.340 -0.000 0.000 0.268 94 Q C -1.884 174.190 176.000 0.123 0.000 1.045 94 Q CA -0.468 55.260 55.803 -0.125 0.000 0.811 94 Q CB 1.524 30.190 28.738 -0.120 0.000 1.305 94 Q HN 0.667 nan 8.270 nan 0.000 0.447 95 D N 2.365 122.968 120.400 0.337 0.000 2.692 95 D HA 0.379 5.019 4.640 -0.000 0.000 0.303 95 D C -1.225 175.173 176.300 0.162 0.000 1.278 95 D CA -0.519 53.666 54.000 0.308 0.000 0.852 95 D CB 1.516 42.586 40.800 0.451 0.000 1.375 95 D HN 0.603 nan 8.370 nan 0.000 0.453 96 I N 1.590 122.231 120.570 0.119 0.000 2.395 96 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 96 I C -0.083 176.036 176.117 0.003 0.000 1.023 96 I CA -0.113 61.221 61.300 0.057 0.000 1.350 96 I CB 0.685 38.728 38.000 0.071 0.000 1.409 96 I HN 0.171 nan 8.210 nan 0.000 0.507 97 I N 5.450 126.003 120.570 -0.029 0.000 2.465 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 97 I C -0.215 175.897 176.117 -0.008 0.000 1.014 97 I CA -0.581 60.684 61.300 -0.058 0.000 1.093 97 I CB 2.147 40.070 38.000 -0.130 0.000 1.267 97 I HN 0.491 nan 8.210 nan 0.000 0.431 98 T N 3.110 117.673 114.554 0.015 0.000 2.758 98 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 98 T C -0.496 174.236 174.700 0.052 0.000 0.981 98 T CA -0.706 61.413 62.100 0.032 0.000 0.965 98 T CB 1.317 70.208 68.868 0.038 0.000 0.927 98 T HN 0.203 nan 8.240 nan 0.000 0.448 99 V N 3.878 123.822 119.914 0.050 0.000 2.378 99 V HA 0.707 4.827 4.120 -0.000 0.000 0.288 99 V C 1.387 177.493 176.094 0.021 0.000 1.016 99 V CA 0.178 62.517 62.300 0.064 0.000 0.840 99 V CB 0.231 32.092 31.823 0.063 0.000 0.994 99 V HN 1.401 nan 8.190 nan 0.000 0.431 100 G N 5.035 113.848 108.800 0.022 0.000 2.660 100 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.321 100 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.321 100 G C 1.007 175.914 174.900 0.012 0.000 1.246 100 G CA 0.528 45.632 45.100 0.006 0.000 1.000 100 G HN 1.523 nan 8.290 nan 0.000 0.550 101 G N -0.075 108.728 108.800 0.004 0.000 3.088 101 G HA2 0.488 4.448 3.960 -0.000 0.000 0.212 101 G HA3 0.488 4.448 3.960 -0.000 0.000 0.212 101 G C 0.532 175.436 174.900 0.007 0.000 1.173 101 G CA 0.421 45.525 45.100 0.007 0.000 0.779 101 G HN 0.686 nan 8.290 nan 0.000 0.540 102 I N 0.872 121.446 120.570 0.008 0.000 2.404 102 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 102 I C -0.535 175.587 176.117 0.009 0.000 0.992 102 I CA -0.449 60.854 61.300 0.005 0.000 1.149 102 I CB 2.269 40.270 38.000 0.002 0.000 1.315 102 I HN -0.208 nan 8.210 nan 0.000 0.446 103 T N 5.481 120.038 114.554 0.005 0.000 2.807 103 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 103 T C -0.809 173.891 174.700 -0.000 0.000 0.993 103 T CA -0.511 61.594 62.100 0.008 0.000 0.970 103 T CB 2.150 71.025 68.868 0.013 0.000 0.950 103 T HN 0.374 nan 8.240 nan 0.000 0.441 104 V N 3.214 123.128 119.914 -0.000 0.000 2.932 104 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 104 V C -0.539 175.556 176.094 0.002 0.000 1.147 104 V CA -0.519 61.778 62.300 -0.007 0.000 0.951 104 V CB 2.502 34.315 31.823 -0.016 0.000 1.031 104 V HN 0.922 nan 8.190 nan 0.000 0.426 105 T N 5.526 120.083 114.554 0.005 0.000 2.832 105 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 105 T C -0.608 174.100 174.700 0.014 0.000 0.968 105 T CA 0.125 62.236 62.100 0.018 0.000 1.107 105 T CB 0.992 69.868 68.868 0.013 0.000 0.916 105 T HN 0.816 nan 8.240 nan 0.000 0.517 106 Q N 2.818 122.643 119.800 0.042 0.000 2.284 106 Q HA 0.396 4.736 4.340 -0.000 0.000 0.269 106 Q C -1.265 174.799 176.000 0.107 0.000 1.026 106 Q CA -0.567 55.264 55.803 0.047 0.000 0.831 106 Q CB 1.267 30.021 28.738 0.026 0.000 1.322 106 Q HN 0.526 nan 8.270 nan 0.000 0.419 107 M N 4.813 124.421 119.600 0.013 0.000 2.185 107 M HA 0.413 4.893 4.480 -0.000 0.000 0.357 107 M C -0.729 175.544 176.300 -0.045 0.000 1.260 107 M CA -0.127 55.126 55.300 -0.078 0.000 1.124 107 M CB -0.227 32.292 32.600 -0.135 0.000 1.600 107 M HN 0.675 nan 8.290 nan 0.000 0.467 108 F N -0.165 119.622 119.950 -0.272 0.000 2.626 108 F HA 0.848 5.375 4.527 -0.001 0.000 0.311 108 F C -0.118 175.416 175.800 -0.443 0.000 1.088 108 F CA -1.480 56.294 58.000 -0.378 0.000 0.949 108 F CB 0.881 39.656 39.000 -0.374 0.000 1.322 108 F HN 0.522 nan 8.300 nan 0.000 0.461 109 G N 0.817 109.298 108.800 -0.531 0.000 2.338 109 G HA2 0.481 4.441 3.960 -0.000 0.000 0.298 109 G HA3 0.481 4.441 3.960 -0.000 0.000 0.298 109 G C -1.260 173.465 174.900 -0.291 0.000 1.140 109 G CA -0.625 44.103 45.100 -0.621 0.000 0.860 109 G HN 0.708 nan 8.290 nan 0.000 0.470 110 E N 1.279 121.187 120.200 -0.487 0.000 2.146 110 E HA 0.284 4.634 4.350 -0.000 0.000 0.282 110 E C -0.433 175.936 176.600 -0.386 0.000 0.989 110 E CA -0.467 55.669 56.400 -0.440 0.000 0.799 110 E CB 2.194 31.435 29.700 -0.764 0.000 1.088 110 E HN 0.192 nan 8.360 nan 0.000 0.397 111 V N 3.132 122.969 119.914 -0.128 0.000 2.465 111 V HA 0.079 4.199 4.120 -0.000 0.000 0.279 111 V C 1.159 177.181 176.094 -0.121 0.000 1.045 111 V CA 0.016 62.246 62.300 -0.115 0.000 0.938 111 V CB 1.268 32.973 31.823 -0.197 0.000 0.986 111 V HN 0.888 nan 8.190 nan 0.000 0.467 112 T N 0.039 114.534 114.554 -0.097 0.000 3.003 112 T HA 0.302 4.652 4.350 -0.000 0.000 0.261 112 T C 0.138 174.690 174.700 -0.247 0.000 1.003 112 T CA -0.024 62.051 62.100 -0.042 0.000 0.917 112 T CB -0.031 68.919 68.868 0.136 0.000 1.084 112 T HN 0.833 nan 8.240 nan 0.000 0.522 113 E N 1.221 121.179 120.200 -0.403 0.000 2.422 113 E HA 0.542 4.892 4.350 -0.000 0.000 0.289 113 E C -1.238 175.033 176.600 -0.549 0.000 0.985 113 E CA -1.165 54.750 56.400 -0.808 0.000 0.812 113 E CB 1.524 30.774 29.700 -0.750 0.000 1.226 113 E HN 0.435 nan 8.360 nan 0.000 0.419 114 M N -0.690 118.584 119.600 -0.543 0.000 2.644 114 M HA 0.626 5.106 4.480 -0.000 0.000 0.273 114 M C -3.055 173.210 176.300 -0.058 0.000 1.253 114 M CA -2.257 52.861 55.300 -0.303 0.000 0.852 114 M CB 1.802 34.128 32.600 -0.455 0.000 1.708 114 M HN 0.129 nan 8.290 nan 0.000 0.471 115 P HA 0.289 nan 4.420 nan 0.000 0.275 115 P C 0.130 177.554 177.300 0.207 0.000 1.228 115 P CA -0.164 63.043 63.100 0.177 0.000 0.786 115 P CB 0.831 32.650 31.700 0.198 0.000 0.927 116 A N 3.465 126.378 122.820 0.156 0.000 1.933 116 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 116 A C 0.875 178.510 177.584 0.084 0.000 1.175 116 A CA 1.203 53.319 52.037 0.131 0.000 0.628 116 A CB -0.781 18.279 19.000 0.101 0.000 0.814 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 L N -0.129 121.121 121.223 0.044 0.000 2.307 117 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 117 L C -1.833 174.948 176.870 -0.148 0.000 1.023 117 L CA -1.847 52.970 54.840 -0.038 0.000 0.810 117 L CB 2.041 44.096 42.059 -0.006 0.000 1.231 117 L HN 0.071 nan 8.230 nan 0.000 0.423 118 P HA 0.057 nan 4.420 nan 0.000 0.261 118 P C 1.068 178.152 177.300 -0.360 0.000 1.268 118 P CA 0.209 63.095 63.100 -0.358 0.000 0.833 118 P CB 0.200 31.687 31.700 -0.355 0.000 1.231 119 F N 1.019 120.904 119.950 -0.108 0.000 2.365 119 F HA -0.011 4.515 4.527 -0.001 0.000 0.300 119 F C 2.432 178.199 175.800 -0.056 0.000 1.090 119 F CA 1.058 58.961 58.000 -0.161 0.000 1.408 119 F CB -1.111 37.754 39.000 -0.225 0.000 1.060 119 F HN -0.084 nan 8.300 nan 0.000 0.534 120 M N -1.137 118.542 119.600 0.132 0.000 2.476 120 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 120 M C 0.958 177.290 176.300 0.053 0.000 1.079 120 M CA 1.776 57.158 55.300 0.138 0.000 1.104 120 M CB -0.469 32.200 32.600 0.114 0.000 1.409 120 M HN 0.198 nan 8.290 nan 0.000 0.467 121 L N 0.860 122.078 121.223 -0.008 0.000 2.554 121 L HA 0.413 4.753 4.340 -0.000 0.000 0.225 121 L C 1.167 177.965 176.870 -0.120 0.000 1.104 121 L CA -0.530 54.281 54.840 -0.049 0.000 0.866 121 L CB -0.250 41.796 42.059 -0.022 0.000 1.047 121 L HN 0.310 nan 8.230 nan 0.000 0.468 122 A N 0.759 123.457 122.820 -0.204 0.000 2.545 122 A HA 0.013 4.333 4.320 -0.000 0.000 0.253 122 A C 1.127 178.412 177.584 -0.500 0.000 1.074 122 A CA -0.008 51.679 52.037 -0.583 0.000 0.760 122 A CB 0.121 18.455 19.000 -1.111 0.000 1.005 122 A HN 0.217 nan 8.150 nan 0.000 0.506 123 E N 1.612 121.527 120.200 -0.475 0.000 2.482 123 E HA 0.020 4.369 4.350 -0.000 0.000 0.196 123 E C -0.036 176.248 176.600 -0.526 0.000 1.047 123 E CA 0.434 56.578 56.400 -0.427 0.000 0.869 123 E CB -0.217 29.204 29.700 -0.465 0.000 0.836 123 E HN 0.745 nan 8.360 nan 0.000 0.520 124 F N -1.138 118.473 119.950 -0.565 0.000 2.557 124 F HA 0.480 5.007 4.527 -0.000 0.000 0.336 124 F C 0.877 176.473 175.800 -0.340 0.000 1.058 124 F CA -1.188 56.453 58.000 -0.598 0.000 0.988 124 F CB 0.733 39.359 39.000 -0.623 0.000 1.275 124 F HN -0.383 nan 8.300 nan 0.000 0.488 125 D N -0.346 120.014 120.400 -0.066 0.000 2.338 125 D HA 0.303 4.943 4.640 -0.000 0.000 0.208 125 D C 0.807 177.038 176.300 -0.115 0.000 0.997 125 D CA 0.907 54.826 54.000 -0.136 0.000 0.880 125 D CB 1.019 41.958 40.800 0.232 0.000 0.980 125 D HN 0.786 nan 8.370 nan 0.000 0.509 126 G N -0.100 108.762 108.800 0.104 0.000 2.664 126 G HA2 0.456 4.416 3.960 -0.000 0.000 0.303 126 G HA3 0.456 4.416 3.960 -0.000 0.000 0.303 126 G C -1.923 173.025 174.900 0.080 0.000 1.243 126 G CA -0.249 44.877 45.100 0.044 0.000 0.826 126 G HN 0.055 nan 8.290 nan 0.000 0.498 127 V N -0.627 119.283 119.914 -0.007 0.000 2.891 127 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 127 V C -1.442 174.609 176.094 -0.072 0.000 1.171 127 V CA -0.602 61.677 62.300 -0.035 0.000 0.943 127 V CB 1.863 33.743 31.823 0.095 0.000 1.037 127 V HN 0.802 nan 8.190 nan 0.000 0.427 128 V N 6.474 126.287 119.914 -0.167 0.000 2.313 128 V HA 0.636 4.756 4.120 -0.000 0.000 0.278 128 V C 0.931 177.034 176.094 0.016 0.000 1.017 128 V CA 0.124 62.370 62.300 -0.090 0.000 0.823 128 V CB 1.327 33.084 31.823 -0.110 0.000 1.010 128 V HN 1.094 nan 8.190 nan 0.000 0.443 129 G N 5.137 113.960 108.800 0.039 0.000 2.378 129 G HA2 0.394 4.354 3.960 -0.000 0.000 0.255 129 G HA3 0.394 4.354 3.960 -0.000 0.000 0.255 129 G C 0.442 175.366 174.900 0.039 0.000 1.270 129 G CA -0.399 44.743 45.100 0.069 0.000 0.876 129 G HN 0.549 nan 8.290 nan 0.000 0.521 130 M N 2.866 122.486 119.600 0.034 0.000 2.475 130 M HA 0.207 4.686 4.480 -0.000 0.000 0.283 130 M C 1.193 177.495 176.300 0.004 0.000 1.165 130 M CA -0.500 54.745 55.300 -0.093 0.000 0.976 130 M CB 0.353 32.797 32.600 -0.260 0.000 1.428 130 M HN 0.544 nan 8.290 nan 0.000 0.495 131 G N 0.099 108.938 108.800 0.064 0.000 2.543 131 G HA2 0.557 4.517 3.960 -0.000 0.000 0.267 131 G HA3 0.557 4.517 3.960 -0.000 0.000 0.267 131 G C -0.864 174.053 174.900 0.027 0.000 1.406 131 G CA -0.447 44.719 45.100 0.110 0.000 1.048 131 G HN 0.138 nan 8.290 nan 0.000 0.548 132 F N -0.994 119.021 119.950 0.110 0.000 2.399 132 F HA 0.372 4.903 4.527 0.006 0.000 0.328 132 F C 1.551 177.394 175.800 0.071 0.000 1.084 132 F CA -0.575 57.483 58.000 0.097 0.000 1.053 132 F CB 1.802 40.851 39.000 0.082 0.000 1.209 132 F HN 0.295 nan 8.300 nan 0.000 0.502 133 I N 1.128 121.839 120.570 0.236 0.000 2.399 133 I HA -0.304 3.866 4.170 -0.000 0.000 0.254 133 I C 1.775 177.970 176.117 0.131 0.000 1.146 133 I CA 1.601 62.985 61.300 0.141 0.000 1.412 133 I CB -0.039 38.022 38.000 0.103 0.000 1.076 133 I HN 0.698 nan 8.210 nan 0.000 0.432 134 E N 0.190 120.487 120.200 0.162 0.000 2.153 134 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 134 E C 1.849 178.505 176.600 0.095 0.000 0.988 134 E CA 1.101 57.561 56.400 0.100 0.000 0.811 134 E CB -0.039 29.698 29.700 0.062 0.000 0.746 134 E HN 0.549 nan 8.360 nan 0.000 0.466 135 Q N -0.527 119.352 119.800 0.132 0.000 2.319 135 Q HA 0.254 4.594 4.340 -0.000 0.000 0.202 135 Q C -0.125 175.941 176.000 0.110 0.000 0.896 135 Q CA 0.089 55.963 55.803 0.119 0.000 0.942 135 Q CB 0.881 29.706 28.738 0.145 0.000 1.083 135 Q HN 0.118 nan 8.270 nan 0.000 0.510 136 A N 1.461 124.338 122.820 0.095 0.000 2.450 136 A HA 0.301 4.621 4.320 -0.000 0.000 0.255 136 A C 0.173 177.787 177.584 0.050 0.000 1.096 136 A CA -0.305 51.769 52.037 0.063 0.000 0.778 136 A CB 0.036 19.057 19.000 0.036 0.000 1.031 136 A HN 0.249 nan 8.150 nan 0.000 0.494 137 I N 2.168 122.768 120.570 0.051 0.000 2.533 137 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 137 I C 1.498 177.614 176.117 -0.000 0.000 1.109 137 I CA 1.175 62.509 61.300 0.056 0.000 1.412 137 I CB 0.510 38.587 38.000 0.128 0.000 1.396 137 I HN 1.018 nan 8.210 nan 0.000 0.543 138 G N 5.386 114.192 108.800 0.010 0.000 2.168 138 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 138 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 138 G C 0.858 175.748 174.900 -0.017 0.000 0.997 138 G CA 0.524 45.618 45.100 -0.011 0.000 0.708 138 G HN 0.875 nan 8.290 nan 0.000 0.520 139 R N -2.153 118.345 120.500 -0.002 0.000 3.502 139 R HA -0.189 4.151 4.340 -0.000 0.000 0.266 139 R C 0.457 176.748 176.300 -0.016 0.000 1.077 139 R CA 0.708 56.810 56.100 0.003 0.000 0.718 139 R CB -1.892 28.414 30.300 0.009 0.000 1.120 139 R HN 0.712 nan 8.270 nan 0.000 0.457 140 V N 1.509 121.399 119.914 -0.041 0.000 2.572 140 V HA 0.045 4.165 4.120 -0.000 0.000 0.291 140 V C 1.124 177.193 176.094 -0.041 0.000 1.039 140 V CA 0.356 62.617 62.300 -0.064 0.000 1.055 140 V CB 1.506 33.256 31.823 -0.120 0.000 0.969 140 V HN 0.255 nan 8.190 nan 0.000 0.482 141 T N 8.603 123.137 114.554 -0.034 0.000 2.831 141 T HA 0.119 4.469 4.350 -0.000 0.000 0.291 141 T C -2.152 172.535 174.700 -0.021 0.000 0.981 141 T CA -0.248 61.841 62.100 -0.018 0.000 1.174 141 T CB 0.319 69.175 68.868 -0.020 0.000 0.929 141 T HN 0.532 nan 8.240 nan 0.000 0.532 142 P HA 0.264 nan 4.420 nan 0.000 0.274 142 P C 1.193 178.499 177.300 0.010 0.000 1.237 142 P CA -0.604 62.497 63.100 0.002 0.000 0.793 142 P CB 0.693 32.408 31.700 0.024 0.000 0.977 143 I N 0.650 121.230 120.570 0.017 0.000 2.208 143 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 143 I C 1.761 177.914 176.117 0.059 0.000 1.097 143 I CA 1.581 62.897 61.300 0.027 0.000 1.363 143 I CB -0.163 37.855 38.000 0.030 0.000 1.051 143 I HN 0.231 nan 8.210 nan 0.000 0.413 144 F N 1.778 121.671 119.950 -0.095 0.000 2.293 144 F HA -0.195 4.331 4.527 -0.002 0.000 0.300 144 F C 1.818 177.588 175.800 -0.050 0.000 1.086 144 F CA 1.537 59.482 58.000 -0.092 0.000 1.375 144 F CB -0.365 38.548 39.000 -0.145 0.000 1.045 144 F HN 0.163 nan 8.300 nan 0.000 0.516 145 D N -0.205 120.195 120.400 -0.001 0.000 2.097 145 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 145 D C 1.936 178.171 176.300 -0.110 0.000 0.989 145 D CA 1.315 55.278 54.000 -0.062 0.000 0.827 145 D CB -0.378 40.417 40.800 -0.009 0.000 0.966 145 D HN 0.157 nan 8.370 nan 0.000 0.456 146 N N 0.145 118.796 118.700 -0.080 0.000 2.223 146 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 146 N C 1.876 177.311 175.510 -0.125 0.000 1.016 146 N CA 0.468 53.469 53.050 -0.082 0.000 0.863 146 N CB -0.096 38.363 38.487 -0.047 0.000 0.983 146 N HN 0.296 nan 8.380 nan 0.000 0.429 147 I N 0.870 121.326 120.570 -0.191 0.000 2.202 147 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 147 I C 2.021 177.940 176.117 -0.331 0.000 1.091 147 I CA 0.675 61.823 61.300 -0.254 0.000 1.368 147 I CB -0.145 37.695 38.000 -0.268 0.000 1.058 147 I HN 0.014 nan 8.210 nan 0.000 0.410 148 I N 0.359 120.648 120.570 -0.469 0.000 2.151 148 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 148 I C 2.444 178.455 176.117 -0.177 0.000 1.080 148 I CA 1.487 62.582 61.300 -0.341 0.000 1.339 148 I CB -0.440 37.370 38.000 -0.317 0.000 1.039 148 I HN 0.170 nan 8.210 nan 0.000 0.409 149 S N 0.009 115.626 115.700 -0.139 0.000 2.469 149 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 149 S C 1.786 176.342 174.600 -0.073 0.000 0.998 149 S CA 0.912 59.061 58.200 -0.085 0.000 0.957 149 S CB -0.243 62.917 63.200 -0.066 0.000 0.764 149 S HN 0.507 nan 8.310 nan 0.000 0.514 150 Q N 0.312 120.060 119.800 -0.088 0.000 2.378 150 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 150 Q C 1.387 177.351 176.000 -0.060 0.000 0.954 150 Q CA 0.349 56.113 55.803 -0.066 0.000 0.901 150 Q CB -0.208 28.490 28.738 -0.067 0.000 0.981 150 Q HN 0.620 nan 8.270 nan 0.000 0.483 151 G N 1.485 110.240 108.800 -0.074 0.000 2.390 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.299 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.299 151 G C 0.657 175.528 174.900 -0.048 0.000 1.002 151 G CA 0.608 45.672 45.100 -0.061 0.000 0.979 151 G HN 0.413 nan 8.290 nan 0.000 0.513 152 V N -3.307 116.575 119.914 -0.055 0.000 3.605 152 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 152 V C 1.267 177.343 176.094 -0.030 0.000 1.386 152 V CA -0.024 62.255 62.300 -0.036 0.000 1.053 152 V CB 0.023 31.827 31.823 -0.031 0.000 0.857 152 V HN 0.331 nan 8.190 nan 0.000 0.436 153 L N 1.272 122.471 121.223 -0.041 0.000 2.418 153 L HA 0.368 4.707 4.340 -0.000 0.000 0.265 153 L C 1.732 178.600 176.870 -0.004 0.000 1.143 153 L CA -0.072 54.758 54.840 -0.016 0.000 0.809 153 L CB 1.162 43.209 42.059 -0.021 0.000 1.124 153 L HN 0.128 nan 8.230 nan 0.000 0.456 154 K N 1.267 121.674 120.400 0.012 0.000 2.057 154 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 154 K C -0.086 176.525 176.600 0.018 0.000 1.050 154 K CA 1.226 57.520 56.287 0.012 0.000 0.935 154 K CB 0.368 32.876 32.500 0.013 0.000 0.715 154 K HN 0.632 nan 8.250 nan 0.000 0.439 155 E N 0.042 120.265 120.200 0.039 0.000 2.356 155 E HA 0.122 4.472 4.350 -0.000 0.000 0.275 155 E C -1.648 175.009 176.600 0.095 0.000 0.904 155 E CA -0.685 55.745 56.400 0.049 0.000 0.757 155 E CB 1.851 31.575 29.700 0.041 0.000 1.232 155 E HN 0.027 nan 8.360 nan 0.000 0.442 156 D N 2.089 122.546 120.400 0.094 0.000 2.801 156 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 156 D C -0.509 175.962 176.300 0.285 0.000 1.128 156 D CA 0.369 54.471 54.000 0.171 0.000 1.003 156 D CB -0.059 40.797 40.800 0.094 0.000 1.110 156 D HN 0.195 nan 8.370 nan 0.000 0.477 157 V N -1.543 118.552 119.914 0.302 0.000 3.078 157 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 157 V C -1.038 175.128 176.094 0.120 0.000 1.138 157 V CA -1.220 61.134 62.300 0.090 0.000 1.007 157 V CB 2.210 34.017 31.823 -0.027 0.000 1.045 157 V HN 0.022 nan 8.190 nan 0.000 0.432 158 F N 0.060 119.902 119.950 -0.180 0.000 2.601 158 F HA 0.947 5.473 4.527 -0.002 0.000 0.309 158 F C -0.497 175.209 175.800 -0.156 0.000 1.089 158 F CA -0.756 57.080 58.000 -0.272 0.000 0.940 158 F CB 1.518 40.152 39.000 -0.610 0.000 1.273 158 F HN 0.552 nan 8.300 nan 0.000 0.450 159 S N 1.689 117.385 115.700 -0.007 0.000 2.566 159 S HA 0.758 5.228 4.470 -0.000 0.000 0.298 159 S C -1.575 173.010 174.600 -0.025 0.000 1.083 159 S CA -0.568 57.634 58.200 0.004 0.000 0.978 159 S CB 1.581 64.765 63.200 -0.027 0.000 1.073 159 S HN 0.488 nan 8.310 nan 0.000 0.491 160 F N 1.965 121.861 119.950 -0.090 0.000 2.482 160 F HA 0.473 5.000 4.527 -0.000 0.000 0.331 160 F C -0.514 175.227 175.800 -0.098 0.000 1.115 160 F CA -0.794 57.114 58.000 -0.154 0.000 0.955 160 F CB 1.219 39.993 39.000 -0.376 0.000 1.136 160 F HN 0.609 nan 8.300 nan 0.000 0.452 161 Y N 4.064 124.359 120.300 -0.008 0.000 2.352 161 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 161 Y C -1.913 174.087 175.900 0.168 0.000 0.992 161 Y CA -1.440 56.675 58.100 0.024 0.000 1.100 161 Y CB 0.756 39.238 38.460 0.036 0.000 1.192 161 Y HN 0.420 nan 8.280 nan 0.000 0.458 162 Y N 5.403 125.332 120.300 -0.618 0.000 2.338 162 Y HA 0.270 4.820 4.550 -0.000 0.000 0.328 162 Y C 0.310 175.717 175.900 -0.822 0.000 0.965 162 Y CA -1.618 56.046 58.100 -0.726 0.000 1.208 162 Y CB 0.668 38.653 38.460 -0.791 0.000 1.132 162 Y HN 0.702 nan 8.280 nan 0.000 0.469 163 N N 2.557 120.881 118.700 -0.626 0.000 2.288 163 N HA 0.165 4.905 4.740 -0.000 0.000 0.237 163 N C -0.218 175.306 175.510 0.024 0.000 1.311 163 N CA 0.016 52.920 53.050 -0.243 0.000 0.909 163 N CB 0.662 39.138 38.487 -0.019 0.000 1.167 163 N HN 0.578 nan 8.380 nan 0.000 0.476 164 R N 0.319 120.853 120.500 0.057 0.000 2.668 164 R HA 0.270 4.610 4.340 -0.000 0.000 0.279 164 R C -0.418 175.900 176.300 0.030 0.000 0.976 164 R CA -0.768 55.369 56.100 0.061 0.000 0.978 164 R CB 0.746 31.079 30.300 0.055 0.000 1.133 164 R HN 0.560 nan 8.270 nan 0.000 0.484 165 D N 0.000 120.398 120.400 -0.004 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 165 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683