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 3eap_1_C DATA FIRST_RESID 3 DATA SEQUENCE DQRLVRLALL QHLRAFYGIK VXXXXXXXXX XXXXXXXXXX XGKIFGVPFN DATA SEQUENCE ALPHSAVPEY GHIPSFLVDA CTSLEDHIHT EGLFXXXXSV IRLKALKNKV DATA SEQUENCE DHGEGCLSSA PPCDIAGLLK QFFRELPEPI LPADLHEALL KAQQLGTEEK DATA SEQUENCE NKATLLLSCL LADHTVHVLR YFFNFLRNVS LRSSENKMDS SNLAVIFAPN DATA SEQUENCE LLQTXXXXXX MSSNTEKKLR LQAAVVQTLI DYASDIGRVP DFILEK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.298 176.300 -0.004 0.000 2.045 3 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 4 Q N -0.804 118.995 119.800 -0.002 0.000 2.137 4 Q HA 0.107 4.456 4.340 0.016 0.000 0.198 4 Q C 3.101 179.100 176.000 -0.002 0.000 0.960 4 Q CA 2.542 58.344 55.803 -0.002 0.000 0.847 4 Q CB -0.531 28.209 28.738 0.002 0.000 0.915 4 Q HN 0.936 nan 8.270 nan 0.000 0.448 5 R N 0.896 121.396 120.500 -0.000 0.000 2.096 5 R HA -0.096 4.254 4.340 0.016 0.000 0.240 5 R C 2.343 178.643 176.300 0.000 0.000 1.139 5 R CA 2.155 58.255 56.100 0.001 0.000 0.952 5 R CB -1.653 28.648 30.300 0.001 0.000 0.854 5 R HN 0.563 nan 8.270 nan 0.000 0.436 6 L N 0.289 121.511 121.223 -0.001 0.000 2.046 6 L HA -0.134 4.216 4.340 0.016 0.000 0.208 6 L C 2.677 179.543 176.870 -0.007 0.000 1.077 6 L CA 1.179 56.018 54.840 -0.002 0.000 0.747 6 L CB -0.444 41.613 42.059 -0.002 0.000 0.896 6 L HN 0.248 nan 8.230 nan 0.000 0.432 7 V N -0.288 119.619 119.914 -0.013 0.000 2.343 7 V HA -0.281 3.849 4.120 0.016 0.000 0.247 7 V C 2.679 178.760 176.094 -0.021 0.000 1.051 7 V CA 1.683 63.968 62.300 -0.025 0.000 1.036 7 V CB -0.613 31.193 31.823 -0.029 0.000 0.654 7 V HN 0.427 nan 8.190 nan 0.000 0.451 8 R N -0.194 120.300 120.500 -0.010 0.000 2.073 8 R HA -0.184 4.166 4.340 0.016 0.000 0.234 8 R C 2.371 178.674 176.300 0.005 0.000 1.134 8 R CA 2.062 58.161 56.100 -0.002 0.000 0.952 8 R CB -0.551 29.751 30.300 0.003 0.000 0.850 8 R HN 0.462 nan 8.270 nan 0.000 0.433 9 L N -0.020 121.206 121.223 0.006 0.000 2.042 9 L HA -0.058 4.292 4.340 0.016 0.000 0.210 9 L C 2.677 179.558 176.870 0.019 0.000 1.076 9 L CA 2.537 57.385 54.840 0.013 0.000 0.749 9 L CB -1.978 40.088 42.059 0.011 0.000 0.893 9 L HN 0.515 nan 8.230 nan 0.000 0.432 10 A N -1.022 121.804 122.820 0.010 0.000 1.930 10 A HA 0.002 4.332 4.320 0.016 0.000 0.217 10 A C 2.420 180.018 177.584 0.023 0.000 1.175 10 A CA 1.461 53.506 52.037 0.014 0.000 0.627 10 A CB -0.498 18.497 19.000 -0.009 0.000 0.815 10 A HN 0.642 nan 8.150 nan 0.000 0.443 11 L N -0.690 120.534 121.223 0.002 0.000 1.994 11 L HA -0.202 4.147 4.340 0.016 0.000 0.208 11 L C 2.584 179.492 176.870 0.062 0.000 1.071 11 L CA 1.320 56.167 54.840 0.011 0.000 0.745 11 L CB -0.524 41.528 42.059 -0.012 0.000 0.892 11 L HN 0.370 nan 8.230 nan 0.000 0.431 12 L N -0.664 120.587 121.223 0.047 0.000 2.083 12 L HA -0.270 4.080 4.340 0.016 0.000 0.209 12 L C 3.260 180.167 176.870 0.063 0.000 1.083 12 L CA 1.709 56.581 54.840 0.053 0.000 0.752 12 L CB -1.032 41.048 42.059 0.036 0.000 0.899 12 L HN 0.394 nan 8.230 nan 0.000 0.433 13 Q N -0.666 119.170 119.800 0.061 0.000 2.020 13 Q HA -0.295 4.055 4.340 0.016 0.000 0.202 13 Q C 2.186 178.226 176.000 0.066 0.000 0.982 13 Q CA 1.965 57.803 55.803 0.058 0.000 0.838 13 Q CB -1.407 27.364 28.738 0.055 0.000 0.899 13 Q HN 0.624 nan 8.270 nan 0.000 0.423 14 H N -0.180 118.884 119.070 -0.009 0.000 2.421 14 H HA 0.043 4.611 4.556 0.020 0.000 0.298 14 H C 2.189 177.520 175.328 0.006 0.000 1.087 14 H CA 1.493 57.499 56.048 -0.070 0.000 1.330 14 H CB 0.035 29.735 29.762 -0.103 0.000 1.388 14 H HN 0.450 nan 8.280 nan 0.000 0.526 15 L N -0.001 121.316 121.223 0.157 0.000 2.046 15 L HA -0.198 4.152 4.340 0.016 0.000 0.208 15 L C 3.162 180.117 176.870 0.143 0.000 1.077 15 L CA 1.431 56.396 54.840 0.209 0.000 0.747 15 L CB -0.321 41.836 42.059 0.164 0.000 0.896 15 L HN 0.040 nan 8.230 nan 0.000 0.432 16 R N -0.245 120.300 120.500 0.074 0.000 2.075 16 R HA -0.032 4.318 4.340 0.016 0.000 0.232 16 R C 2.199 178.509 176.300 0.017 0.000 1.126 16 R CA 1.241 57.371 56.100 0.050 0.000 0.963 16 R CB -0.839 29.484 30.300 0.038 0.000 0.858 16 R HN 0.529 nan 8.270 nan 0.000 0.435 17 A N -1.085 121.723 122.820 -0.019 0.000 1.897 17 A HA 0.143 4.473 4.320 0.016 0.000 0.215 17 A C 2.217 179.796 177.584 -0.007 0.000 1.181 17 A CA 1.427 53.462 52.037 -0.005 0.000 0.620 17 A CB -0.487 18.527 19.000 0.023 0.000 0.821 17 A HN 0.593 nan 8.150 nan 0.000 0.443 18 F N -3.048 116.578 119.950 -0.540 0.000 2.446 18 F HA 0.044 4.579 4.527 0.015 0.000 0.292 18 F C 1.327 176.652 175.800 -0.791 0.000 1.096 18 F CA 0.554 58.048 58.000 -0.844 0.000 1.438 18 F CB 0.382 38.519 39.000 -1.440 0.000 1.107 18 F HN 0.271 nan 8.300 nan 0.000 0.546 19 Y N -1.007 119.353 120.300 0.100 0.000 2.563 19 Y HA 0.357 4.915 4.550 0.013 0.000 0.250 19 Y C 1.406 177.326 175.900 0.033 0.000 1.126 19 Y CA -0.269 57.867 58.100 0.060 0.000 1.231 19 Y CB 0.326 38.831 38.460 0.075 0.000 1.288 19 Y HN 0.013 nan 8.280 nan 0.000 0.537 20 G N 1.625 110.496 108.800 0.118 0.000 2.225 20 G HA2 -0.322 3.648 3.960 0.016 0.000 0.267 20 G HA3 -0.322 3.648 3.960 0.016 0.000 0.267 20 G C -0.102 174.851 174.900 0.088 0.000 1.024 20 G CA 0.335 45.482 45.100 0.079 0.000 0.784 20 G HN 0.376 nan 8.290 nan 0.000 0.507 21 I N 0.817 121.456 120.570 0.116 0.000 2.291 21 I HA 0.573 4.753 4.170 0.016 0.000 0.290 21 I C 0.798 176.959 176.117 0.074 0.000 1.050 21 I CA 0.049 61.405 61.300 0.094 0.000 1.245 21 I CB 0.897 38.963 38.000 0.109 0.000 1.405 21 I HN 0.289 nan 8.210 nan 0.000 0.478 22 K N 5.568 126.001 120.400 0.055 0.000 2.090 22 K HA 0.935 5.265 4.320 0.016 0.000 0.249 22 K C -0.339 176.286 176.600 0.041 0.000 0.995 22 K CA -0.013 56.300 56.287 0.044 0.000 0.914 22 K CB 1.095 33.616 32.500 0.035 0.000 1.057 22 K HN 0.534 nan 8.250 nan 0.000 0.462 45 K N -0.958 119.329 120.400 -0.189 0.000 2.360 45 K HA 0.567 4.897 4.320 0.016 0.000 0.196 45 K C 1.605 178.134 176.600 -0.118 0.000 1.049 45 K CA 0.992 57.208 56.287 -0.118 0.000 1.049 45 K CB -0.030 32.409 32.500 -0.102 0.000 0.881 45 K HN 0.385 nan 8.250 nan 0.000 0.542 46 I N -0.791 119.684 120.570 -0.158 0.000 2.900 46 I HA 0.326 4.506 4.170 0.016 0.000 0.251 46 I C 0.207 176.083 176.117 -0.401 0.000 1.102 46 I CA -0.006 61.106 61.300 -0.313 0.000 1.457 46 I CB -0.501 37.183 38.000 -0.528 0.000 1.285 46 I HN 0.170 nan 8.210 nan 0.000 0.459 47 F N 1.323 121.171 119.950 -0.171 0.000 2.410 47 F HA 0.498 5.035 4.527 0.017 0.000 0.348 47 F C 1.407 177.120 175.800 -0.146 0.000 1.106 47 F CA 0.503 58.398 58.000 -0.175 0.000 1.163 47 F CB 0.946 39.849 39.000 -0.161 0.000 1.129 47 F HN 0.363 nan 8.300 nan 0.000 0.516 48 G N 1.654 110.437 108.800 -0.027 0.000 2.157 48 G HA2 -0.201 3.769 3.960 0.016 0.000 0.248 48 G HA3 -0.201 3.769 3.960 0.016 0.000 0.248 48 G C -0.518 174.339 174.900 -0.072 0.000 0.979 48 G CA -0.126 44.948 45.100 -0.043 0.000 0.650 48 G HN 0.583 nan 8.290 nan 0.000 0.529 49 V N 1.436 121.285 119.914 -0.109 0.000 2.532 49 V HA 0.546 4.675 4.120 0.016 0.000 0.295 49 V C -1.791 174.257 176.094 -0.077 0.000 1.041 49 V CA -1.800 60.452 62.300 -0.079 0.000 0.926 49 V CB 1.858 33.640 31.823 -0.069 0.000 0.992 49 V HN 0.075 nan 8.190 nan 0.000 0.457 50 P HA 0.023 nan 4.420 nan 0.000 0.263 50 P C 0.483 177.764 177.300 -0.031 0.000 1.195 50 P CA 0.007 63.062 63.100 -0.076 0.000 0.762 50 P CB 0.126 31.766 31.700 -0.100 0.000 0.799 51 F N 3.535 123.492 119.950 0.013 0.000 2.365 51 F HA -0.150 4.387 4.527 0.017 0.000 0.300 51 F C 1.452 177.409 175.800 0.261 0.000 1.090 51 F CA 1.070 59.130 58.000 0.100 0.000 1.408 51 F CB -1.318 37.744 39.000 0.102 0.000 1.060 51 F HN 0.176 nan 8.300 nan 0.000 0.534 52 N N 1.779 120.355 118.700 -0.206 0.000 2.459 52 N HA -0.021 4.729 4.740 0.016 0.000 0.181 52 N C 1.227 176.794 175.510 0.095 0.000 1.046 52 N CA 1.179 54.254 53.050 0.041 0.000 0.904 52 N CB -0.693 37.686 38.487 -0.179 0.000 0.964 52 N HN 0.402 nan 8.380 nan 0.000 0.444 53 A N 0.032 122.894 122.820 0.069 0.000 2.423 53 A HA 0.402 4.732 4.320 0.016 0.000 0.246 53 A C 0.350 177.994 177.584 0.100 0.000 1.278 53 A CA -0.498 51.567 52.037 0.048 0.000 0.903 53 A CB -0.147 18.850 19.000 -0.005 0.000 0.997 53 A HN 0.215 nan 8.150 nan 0.000 0.510 54 L N 0.381 121.731 121.223 0.211 0.000 2.375 54 L HA 0.393 4.743 4.340 0.016 0.000 0.268 54 L C -2.373 174.655 176.870 0.264 0.000 1.058 54 L CA -2.451 52.493 54.840 0.173 0.000 0.803 54 L CB 1.222 43.361 42.059 0.132 0.000 1.212 54 L HN -0.009 nan 8.230 nan 0.000 0.451 55 P HA 0.096 nan 4.420 nan 0.000 0.265 55 P C -1.319 176.074 177.300 0.155 0.000 1.193 55 P CA 0.194 63.393 63.100 0.165 0.000 0.765 55 P CB 0.365 32.109 31.700 0.073 0.000 0.823 56 H N -0.372 118.743 119.070 0.075 0.000 2.621 56 H HA 0.597 5.163 4.556 0.016 0.000 0.360 56 H C -0.294 175.090 175.328 0.093 0.000 1.163 56 H CA -0.313 55.798 56.048 0.107 0.000 1.194 56 H CB 1.504 31.378 29.762 0.188 0.000 1.649 56 H HN 0.211 nan 8.280 nan 0.000 0.532 57 S N 0.741 116.513 115.700 0.120 0.000 2.500 57 S HA 0.648 5.128 4.470 0.016 0.000 0.301 57 S C -0.492 174.072 174.600 -0.060 0.000 1.092 57 S CA -0.827 57.391 58.200 0.030 0.000 1.030 57 S CB 1.612 64.777 63.200 -0.058 0.000 1.031 57 S HN 0.815 nan 8.310 nan 0.000 0.483 58 A N 2.572 125.287 122.820 -0.176 0.000 2.454 58 A HA 0.552 4.882 4.320 0.016 0.000 0.260 58 A C -0.346 177.129 177.584 -0.181 0.000 1.106 58 A CA -0.290 51.495 52.037 -0.421 0.000 0.780 58 A CB -0.138 18.619 19.000 -0.405 0.000 1.044 58 A HN 0.649 nan 8.150 nan 0.000 0.498 59 V N 5.384 125.219 119.914 -0.132 0.000 2.444 59 V HA 0.317 4.447 4.120 0.016 0.000 0.294 59 V C -2.392 173.738 176.094 0.059 0.000 1.022 59 V CA -1.806 60.508 62.300 0.024 0.000 0.850 59 V CB 1.568 33.472 31.823 0.136 0.000 0.992 59 V HN 0.777 nan 8.190 nan 0.000 0.426 60 P HA 0.060 nan 4.420 nan 0.000 0.264 60 P C 0.629 177.945 177.300 0.027 0.000 1.179 60 P CA 0.679 63.798 63.100 0.032 0.000 0.763 60 P CB 0.343 32.064 31.700 0.035 0.000 0.806 61 E N 0.495 120.653 120.200 -0.070 0.000 5.006 61 E HA -0.302 4.058 4.350 0.016 0.000 0.214 61 E C 1.140 177.553 176.600 -0.311 0.000 0.970 61 E CA 2.111 58.382 56.400 -0.215 0.000 1.705 61 E CB -1.831 27.676 29.700 -0.322 0.000 1.789 61 E HN 0.615 nan 8.360 nan 0.000 0.384 62 Y N 0.178 120.503 120.300 0.043 0.000 2.476 62 Y HA 0.295 4.857 4.550 0.020 0.000 0.283 62 Y C 2.053 177.940 175.900 -0.022 0.000 1.109 62 Y CA 1.354 59.498 58.100 0.073 0.000 1.246 62 Y CB 0.481 39.071 38.460 0.215 0.000 1.068 62 Y HN 0.400 nan 8.280 nan 0.000 0.552 63 G N -0.288 108.550 108.800 0.062 0.000 2.503 63 G HA2 -0.219 3.751 3.960 0.016 0.000 0.235 63 G HA3 -0.219 3.751 3.960 0.016 0.000 0.235 63 G C -0.738 174.122 174.900 -0.067 0.000 1.179 63 G CA -0.426 44.649 45.100 -0.042 0.000 0.944 63 G HN 0.293 nan 8.290 nan 0.000 0.580 64 H N 0.866 120.000 119.070 0.106 0.000 2.594 64 H HA 0.529 5.095 4.556 0.016 0.000 0.304 64 H C -0.044 175.522 175.328 0.396 0.000 1.068 64 H CA 0.015 56.190 56.048 0.210 0.000 1.308 64 H CB 0.703 30.562 29.762 0.162 0.000 1.409 64 H HN 0.344 nan 8.280 nan 0.000 0.460 65 I N 4.921 125.648 120.570 0.262 0.000 2.569 65 I HA 0.237 4.416 4.170 0.016 0.000 0.296 65 I C -2.385 173.530 176.117 -0.336 0.000 1.028 65 I CA -2.916 58.373 61.300 -0.018 0.000 1.082 65 I CB 1.798 39.533 38.000 -0.442 0.000 1.264 65 I HN 0.229 nan 8.210 nan 0.000 0.429 66 P HA 0.044 nan 4.420 nan 0.000 0.260 66 P C 0.702 177.767 177.300 -0.392 0.000 1.172 66 P CA 0.565 63.301 63.100 -0.607 0.000 0.760 66 P CB 0.524 32.001 31.700 -0.372 0.000 0.773 67 S N 3.041 118.583 115.700 -0.263 0.000 2.399 67 S HA -0.190 4.290 4.470 0.016 0.000 0.231 67 S C 1.441 175.921 174.600 -0.200 0.000 1.022 67 S CA 0.920 59.011 58.200 -0.182 0.000 0.983 67 S CB -0.943 62.211 63.200 -0.077 0.000 0.803 67 S HN 0.553 nan 8.310 nan 0.000 0.480 68 F N 2.452 122.209 119.950 -0.323 0.000 2.095 68 F HA -0.131 4.406 4.527 0.017 0.000 0.298 68 F C 1.821 177.360 175.800 -0.435 0.000 1.104 68 F CA 1.317 59.093 58.000 -0.375 0.000 1.232 68 F CB -0.529 38.166 39.000 -0.509 0.000 0.987 68 F HN 0.097 nan 8.300 nan 0.000 0.475 69 L N -0.581 120.218 121.223 -0.707 0.000 2.046 69 L HA -0.231 4.119 4.340 0.016 0.000 0.208 69 L C 2.406 178.991 176.870 -0.474 0.000 1.077 69 L CA 1.177 55.594 54.840 -0.705 0.000 0.747 69 L CB -0.702 41.038 42.059 -0.533 0.000 0.896 69 L HN 0.076 nan 8.230 nan 0.000 0.432 70 V N -0.048 119.592 119.914 -0.457 0.000 2.261 70 V HA -0.326 3.804 4.120 0.016 0.000 0.246 70 V C 1.977 177.939 176.094 -0.220 0.000 1.047 70 V CA 2.253 64.366 62.300 -0.311 0.000 1.015 70 V CB -0.538 31.093 31.823 -0.320 0.000 0.642 70 V HN 0.435 nan 8.190 nan 0.000 0.446 71 D N 0.273 120.504 120.400 -0.281 0.000 2.097 71 D HA -0.110 4.539 4.640 0.016 0.000 0.195 71 D C 2.213 178.346 176.300 -0.279 0.000 0.989 71 D CA 1.567 55.432 54.000 -0.226 0.000 0.827 71 D CB -0.449 40.244 40.800 -0.178 0.000 0.966 71 D HN 0.403 nan 8.370 nan 0.000 0.456 72 A N 0.195 122.714 122.820 -0.503 0.000 1.869 72 A HA -0.286 4.044 4.320 0.016 0.000 0.218 72 A C 2.411 179.785 177.584 -0.351 0.000 1.203 72 A CA 1.846 53.584 52.037 -0.499 0.000 0.638 72 A CB -1.199 17.285 19.000 -0.860 0.000 0.831 72 A HN 0.426 nan 8.150 nan 0.000 0.450 73 C N -1.539 117.512 119.300 -0.416 0.000 2.446 73 C HA -0.045 4.425 4.460 0.016 0.000 0.277 73 C C 3.046 177.878 174.990 -0.264 0.000 1.275 73 C CA 1.396 60.047 59.018 -0.613 0.000 1.727 73 C CB -1.574 25.786 27.740 -0.634 0.000 2.010 73 C HN 0.665 nan 8.230 nan 0.000 0.486 74 T N 1.084 115.561 114.554 -0.127 0.000 2.720 74 T HA -0.161 4.199 4.350 0.016 0.000 0.268 74 T C 1.939 176.631 174.700 -0.014 0.000 1.037 74 T CA 2.089 64.167 62.100 -0.036 0.000 1.144 74 T CB -0.295 68.558 68.868 -0.025 0.000 0.864 74 T HN 0.572 nan 8.240 nan 0.000 0.444 75 S N 0.980 116.658 115.700 -0.037 0.000 2.428 75 S HA 0.150 4.630 4.470 0.016 0.000 0.230 75 S C 1.786 176.463 174.600 0.129 0.000 1.014 75 S CA 0.585 58.801 58.200 0.026 0.000 0.957 75 S CB -0.210 62.985 63.200 -0.008 0.000 0.784 75 S HN 0.388 nan 8.310 nan 0.000 0.499 76 L N 0.908 122.199 121.223 0.113 0.000 2.558 76 L HA 0.145 4.495 4.340 0.016 0.000 0.225 76 L C 2.092 179.131 176.870 0.281 0.000 1.128 76 L CA 0.355 55.350 54.840 0.258 0.000 0.868 76 L CB -0.285 41.939 42.059 0.276 0.000 1.006 76 L HN 0.269 nan 8.230 nan 0.000 0.454 77 E N 0.391 120.703 120.200 0.188 0.000 2.118 77 E HA -0.226 4.134 4.350 0.016 0.000 0.195 77 E C 0.839 177.477 176.600 0.063 0.000 0.992 77 E CA 1.217 57.706 56.400 0.149 0.000 0.804 77 E CB 0.141 29.892 29.700 0.085 0.000 0.741 77 E HN 0.396 nan 8.360 nan 0.000 0.458 78 D N -1.125 119.227 120.400 -0.081 0.000 2.328 78 D HA 0.000 4.650 4.640 0.016 0.000 0.221 78 D C 0.642 176.766 176.300 -0.293 0.000 1.072 78 D CA 0.497 54.373 54.000 -0.207 0.000 0.850 78 D CB 0.274 40.891 40.800 -0.306 0.000 0.922 78 D HN 0.319 nan 8.370 nan 0.000 0.516 79 H N -0.851 118.288 119.070 0.115 0.000 3.058 79 H HA 0.250 4.816 4.556 0.017 0.000 0.266 79 H C 2.042 177.231 175.328 -0.232 0.000 1.135 79 H CA -0.226 55.737 56.048 -0.142 0.000 1.174 79 H CB 1.169 30.875 29.762 -0.094 0.000 1.581 79 H HN 0.112 nan 8.280 nan 0.000 0.553 80 I N 1.597 122.210 120.570 0.072 0.000 2.248 80 I HA -0.327 3.853 4.170 0.016 0.000 0.248 80 I C 2.583 178.710 176.117 0.017 0.000 1.107 80 I CA 1.812 63.151 61.300 0.064 0.000 1.373 80 I CB -0.183 37.857 38.000 0.066 0.000 1.055 80 I HN 0.413 nan 8.210 nan 0.000 0.418 81 H N -0.125 118.965 119.070 0.033 0.000 2.491 81 H HA 0.042 4.608 4.556 0.016 0.000 0.290 81 H C 1.168 176.519 175.328 0.038 0.000 1.050 81 H CA 0.914 56.974 56.048 0.021 0.000 1.309 81 H CB -0.973 28.792 29.762 0.006 0.000 1.392 81 H HN 0.304 nan 8.280 nan 0.000 0.554 82 T N 1.444 115.693 114.554 -0.508 0.000 2.752 82 T HA 0.052 4.411 4.350 0.016 0.000 0.295 82 T C 0.081 174.723 174.700 -0.096 0.000 0.923 82 T CA -0.521 61.404 62.100 -0.292 0.000 1.112 82 T CB 0.058 68.745 68.868 -0.301 0.000 0.884 82 T HN 0.646 nan 8.240 nan 0.000 0.525 83 E N 2.766 122.945 120.200 -0.034 0.000 2.366 83 E HA 0.377 4.737 4.350 0.016 0.000 0.266 83 E C 1.186 177.781 176.600 -0.008 0.000 1.015 83 E CA 0.735 57.134 56.400 -0.001 0.000 0.906 83 E CB -0.209 29.499 29.700 0.013 0.000 0.979 83 E HN 0.992 nan 8.360 nan 0.000 0.443 84 G N 3.607 112.413 108.800 0.010 0.000 2.179 84 G HA2 -0.271 3.698 3.960 0.016 0.000 0.220 84 G HA3 -0.271 3.698 3.960 0.016 0.000 0.220 84 G C 0.501 175.385 174.900 -0.027 0.000 0.990 84 G CA 0.175 45.276 45.100 0.002 0.000 0.646 84 G HN 0.576 nan 8.290 nan 0.000 0.517 85 L N 0.078 121.270 121.223 -0.052 0.000 1.989 85 L HA 0.364 4.714 4.340 0.016 0.000 0.211 85 L C 1.479 178.171 176.870 -0.296 0.000 1.071 85 L CA 1.733 56.453 54.840 -0.200 0.000 0.749 85 L CB -0.688 41.222 42.059 -0.249 0.000 0.890 85 L HN 0.247 nan 8.230 nan 0.000 0.431 92 V N 1.072 120.973 119.914 -0.021 0.000 2.392 92 V HA -0.093 4.037 4.120 0.016 0.000 0.249 92 V C 1.886 177.962 176.094 -0.029 0.000 1.059 92 V CA 2.025 64.310 62.300 -0.026 0.000 1.051 92 V CB -1.249 30.560 31.823 -0.023 0.000 0.658 92 V HN 0.853 nan 8.190 nan 0.000 0.455 93 I N -0.099 120.456 120.570 -0.024 0.000 2.202 93 I HA -0.147 4.033 4.170 0.016 0.000 0.242 93 I C 2.994 179.097 176.117 -0.024 0.000 1.091 93 I CA 2.000 63.285 61.300 -0.024 0.000 1.368 93 I CB -0.458 37.531 38.000 -0.019 0.000 1.058 93 I HN 0.209 nan 8.210 nan 0.000 0.410 94 R N 0.705 121.191 120.500 -0.022 0.000 2.092 94 R HA -0.180 4.170 4.340 0.016 0.000 0.231 94 R C 2.326 178.612 176.300 -0.023 0.000 1.119 94 R CA 1.278 57.366 56.100 -0.020 0.000 0.970 94 R CB -0.191 30.098 30.300 -0.019 0.000 0.864 94 R HN 0.193 nan 8.270 nan 0.000 0.440 95 L N 1.166 122.372 121.223 -0.028 0.000 2.083 95 L HA -0.139 4.211 4.340 0.016 0.000 0.209 95 L C 2.032 178.867 176.870 -0.058 0.000 1.083 95 L CA 1.852 56.671 54.840 -0.035 0.000 0.752 95 L CB -0.406 41.631 42.059 -0.036 0.000 0.899 95 L HN -0.035 nan 8.230 nan 0.000 0.433 96 K N -0.045 120.319 120.400 -0.060 0.000 2.031 96 K HA 0.013 4.343 4.320 0.016 0.000 0.205 96 K C 2.066 178.635 176.600 -0.053 0.000 1.049 96 K CA 1.504 57.746 56.287 -0.075 0.000 0.939 96 K CB -0.664 31.801 32.500 -0.059 0.000 0.717 96 K HN 0.331 nan 8.250 nan 0.000 0.438 97 A N 0.743 123.544 122.820 -0.031 0.000 1.927 97 A HA -0.188 4.142 4.320 0.016 0.000 0.220 97 A C 2.161 179.744 177.584 -0.002 0.000 1.185 97 A CA 1.964 53.993 52.037 -0.015 0.000 0.639 97 A CB -0.796 18.198 19.000 -0.010 0.000 0.820 97 A HN 0.388 nan 8.150 nan 0.000 0.451 98 L N -0.429 120.791 121.223 -0.005 0.000 2.109 98 L HA -0.039 4.311 4.340 0.016 0.000 0.207 98 L C 2.275 179.163 176.870 0.029 0.000 1.086 98 L CA 2.400 57.253 54.840 0.022 0.000 0.760 98 L CB -0.433 41.642 42.059 0.027 0.000 0.910 98 L HN 0.444 nan 8.230 nan 0.000 0.437 99 K N -0.531 119.839 120.400 -0.051 0.000 2.063 99 K HA -0.207 4.123 4.320 0.016 0.000 0.208 99 K C 1.780 178.364 176.600 -0.027 0.000 1.048 99 K CA 1.723 57.914 56.287 -0.161 0.000 0.928 99 K CB -0.093 32.172 32.500 -0.392 0.000 0.713 99 K HN 0.387 nan 8.250 nan 0.000 0.442 100 N N 1.069 119.776 118.700 0.011 0.000 2.244 100 N HA -0.113 4.637 4.740 0.016 0.000 0.183 100 N C 1.450 177.084 175.510 0.206 0.000 1.016 100 N CA 1.050 54.171 53.050 0.118 0.000 0.866 100 N CB 0.006 38.535 38.487 0.070 0.000 0.980 100 N HN 0.278 nan 8.380 nan 0.000 0.430 101 K N 0.331 120.807 120.400 0.126 0.000 2.007 101 K HA 0.026 4.356 4.320 0.016 0.000 0.206 101 K C 1.966 178.658 176.600 0.152 0.000 1.047 101 K CA 0.776 57.139 56.287 0.127 0.000 0.937 101 K CB -0.217 32.333 32.500 0.083 0.000 0.718 101 K HN -0.064 nan 8.250 nan 0.000 0.438 102 V N 2.157 122.164 119.914 0.155 0.000 2.332 102 V HA -0.249 3.880 4.120 0.016 0.000 0.248 102 V C 1.644 177.806 176.094 0.112 0.000 1.055 102 V CA 1.917 64.320 62.300 0.172 0.000 1.038 102 V CB -0.460 31.531 31.823 0.280 0.000 0.651 102 V HN 0.279 nan 8.190 nan 0.000 0.450 103 D N -1.061 119.407 120.400 0.113 0.000 2.310 103 D HA -0.091 4.559 4.640 0.016 0.000 0.212 103 D C 1.209 177.279 176.300 -0.383 0.000 0.965 103 D CA 0.967 54.924 54.000 -0.071 0.000 0.879 103 D CB -0.180 40.581 40.800 -0.065 0.000 0.921 103 D HN 0.670 nan 8.370 nan 0.000 0.510 104 H N -2.015 117.087 119.070 0.053 0.000 2.510 104 H HA 0.393 4.959 4.556 0.017 0.000 0.266 104 H C 1.096 176.446 175.328 0.035 0.000 1.146 104 H CA 0.169 56.239 56.048 0.036 0.000 0.993 104 H CB 0.731 30.510 29.762 0.028 0.000 1.727 104 H HN -0.024 nan 8.280 nan 0.000 0.590 105 G N 1.339 110.192 108.800 0.087 0.000 2.321 105 G HA2 -0.359 3.611 3.960 0.016 0.000 0.287 105 G HA3 -0.359 3.611 3.960 0.016 0.000 0.287 105 G C 0.449 175.397 174.900 0.080 0.000 1.018 105 G CA 0.648 45.791 45.100 0.073 0.000 0.855 105 G HN 0.619 nan 8.290 nan 0.000 0.507 106 E N -0.690 119.568 120.200 0.096 0.000 2.651 106 E HA 0.335 4.695 4.350 0.016 0.000 0.208 106 E C 2.258 178.903 176.600 0.076 0.000 0.997 106 E CA 0.073 56.519 56.400 0.077 0.000 1.020 106 E CB 0.111 29.856 29.700 0.074 0.000 1.052 106 E HN 0.398 nan 8.360 nan 0.000 0.465 107 G N 1.087 109.940 108.800 0.088 0.000 2.631 107 G HA2 -0.361 3.609 3.960 0.016 0.000 0.219 107 G HA3 -0.361 3.609 3.960 0.016 0.000 0.219 107 G C 0.907 175.849 174.900 0.071 0.000 1.214 107 G CA 1.024 46.183 45.100 0.098 0.000 0.785 107 G HN 0.486 nan 8.290 nan 0.000 0.596 108 C N -0.227 119.105 119.300 0.052 0.000 4.056 108 C HA -0.120 4.350 4.460 0.016 0.000 0.302 108 C C 2.132 177.141 174.990 0.033 0.000 1.356 108 C CA 0.190 59.230 59.018 0.036 0.000 2.074 108 C CB -2.580 25.179 27.740 0.032 0.000 1.328 108 C HN 0.508 nan 8.230 nan 0.000 0.684 109 L N 0.087 121.328 121.223 0.030 0.000 2.131 109 L HA -0.192 4.158 4.340 0.016 0.000 0.210 109 L C 2.696 179.571 176.870 0.009 0.000 1.092 109 L CA 2.140 56.990 54.840 0.016 0.000 0.759 109 L CB -0.564 41.484 42.059 -0.019 0.000 0.903 109 L HN 0.812 nan 8.230 nan 0.000 0.435 110 S N 0.115 115.823 115.700 0.014 0.000 2.359 110 S HA -0.227 4.253 4.470 0.016 0.000 0.224 110 S C 2.106 176.732 174.600 0.043 0.000 1.035 110 S CA 2.127 60.345 58.200 0.031 0.000 1.018 110 S CB -0.672 62.544 63.200 0.026 0.000 0.876 110 S HN 0.474 nan 8.310 nan 0.000 0.448 111 S N 0.191 115.909 115.700 0.029 0.000 2.650 111 S HA 0.709 5.189 4.470 0.016 0.000 0.219 111 S C 0.768 175.373 174.600 0.009 0.000 0.960 111 S CA 0.501 58.716 58.200 0.025 0.000 0.925 111 S CB -0.499 62.713 63.200 0.021 0.000 0.775 111 S HN 0.946 nan 8.310 nan 0.000 0.525 112 A N 1.715 124.536 122.820 0.000 0.000 2.304 112 A HA 0.688 5.018 4.320 0.016 0.000 0.301 112 A C -2.729 174.818 177.584 -0.062 0.000 1.132 112 A CA -1.629 50.397 52.037 -0.017 0.000 0.819 112 A CB 0.115 19.115 19.000 -0.000 0.000 1.094 112 A HN 0.176 nan 8.150 nan 0.000 0.492 113 P HA 0.120 nan 4.420 nan 0.000 0.265 113 P C -1.924 175.275 177.300 -0.168 0.000 1.193 113 P CA -0.814 62.214 63.100 -0.120 0.000 0.765 113 P CB 0.166 31.815 31.700 -0.084 0.000 0.823 114 P HA -0.250 nan 4.420 nan 0.000 0.216 114 P C 1.109 178.278 177.300 -0.218 0.000 1.154 114 P CA 1.568 64.475 63.100 -0.322 0.000 0.865 114 P CB -0.404 31.027 31.700 -0.449 0.000 0.789 115 C N -2.433 116.759 119.300 -0.179 0.000 2.450 115 C HA -0.005 4.465 4.460 0.016 0.000 0.279 115 C C 2.133 177.065 174.990 -0.097 0.000 1.335 115 C CA 0.467 59.397 59.018 -0.148 0.000 1.749 115 C CB -1.729 25.947 27.740 -0.106 0.000 1.963 115 C HN 0.124 nan 8.230 nan 0.000 0.501 116 D N 1.711 122.067 120.400 -0.073 0.000 2.149 116 D HA 0.011 4.661 4.640 0.016 0.000 0.201 116 D C 2.051 178.357 176.300 0.011 0.000 0.972 116 D CA 1.108 55.092 54.000 -0.026 0.000 0.835 116 D CB -0.383 40.405 40.800 -0.020 0.000 0.966 116 D HN 0.552 nan 8.370 nan 0.000 0.476 117 I N 1.116 121.678 120.570 -0.013 0.000 2.252 117 I HA -0.223 3.957 4.170 0.016 0.000 0.245 117 I C 2.454 178.615 176.117 0.072 0.000 1.102 117 I CA 0.947 62.263 61.300 0.027 0.000 1.385 117 I CB -0.250 37.734 38.000 -0.027 0.000 1.064 117 I HN -0.082 nan 8.210 nan 0.000 0.414 118 A N 1.147 123.954 122.820 -0.022 0.000 1.883 118 A HA -0.156 4.173 4.320 0.016 0.000 0.217 118 A C 2.479 180.181 177.584 0.196 0.000 1.186 118 A CA 2.041 54.081 52.037 0.005 0.000 0.624 118 A CB -1.570 17.149 19.000 -0.468 0.000 0.822 118 A HN 0.453 nan 8.150 nan 0.000 0.444 119 G N -0.335 108.521 108.800 0.093 0.000 2.440 119 G HA2 -0.204 3.765 3.960 0.016 0.000 0.218 119 G HA3 -0.204 3.765 3.960 0.016 0.000 0.218 119 G C 1.534 176.534 174.900 0.168 0.000 1.154 119 G CA 1.069 46.230 45.100 0.100 0.000 0.767 119 G HN 0.433 nan 8.290 nan 0.000 0.552 120 L N -0.257 121.095 121.223 0.216 0.000 2.141 120 L HA 0.066 4.416 4.340 0.016 0.000 0.209 120 L C 2.873 180.075 176.870 0.554 0.000 1.094 120 L CA 0.299 55.353 54.840 0.356 0.000 0.763 120 L CB -0.258 42.079 42.059 0.464 0.000 0.908 120 L HN 0.223 nan 8.230 nan 0.000 0.437 121 L N -0.351 121.169 121.223 0.495 0.000 2.027 121 L HA -0.221 4.129 4.340 0.016 0.000 0.206 121 L C 2.622 179.883 176.870 0.652 0.000 1.074 121 L CA 1.392 56.567 54.840 0.560 0.000 0.745 121 L CB -0.308 42.146 42.059 0.658 0.000 0.898 121 L HN 0.199 nan 8.230 nan 0.000 0.433 122 K N -0.332 120.372 120.400 0.506 0.000 2.009 122 K HA -0.286 4.043 4.320 0.016 0.000 0.210 122 K C 2.098 178.884 176.600 0.311 0.000 1.049 122 K CA 1.833 58.301 56.287 0.303 0.000 0.929 122 K CB -0.271 32.234 32.500 0.007 0.000 0.714 122 K HN 0.228 nan 8.250 nan 0.000 0.440 123 Q N 0.483 120.439 119.800 0.259 0.000 2.061 123 Q HA -0.228 4.122 4.340 0.016 0.000 0.204 123 Q C 1.969 178.152 176.000 0.305 0.000 0.984 123 Q CA 1.734 57.658 55.803 0.202 0.000 0.846 123 Q CB -0.256 28.529 28.738 0.078 0.000 0.902 123 Q HN 0.287 nan 8.270 nan 0.000 0.421 124 F N 0.169 120.305 119.950 0.309 0.000 2.045 124 F HA -0.309 4.228 4.527 0.016 0.000 0.297 124 F C 1.500 177.197 175.800 -0.171 0.000 1.114 124 F CA 2.001 59.998 58.000 -0.004 0.000 1.207 124 F CB -0.488 38.361 39.000 -0.251 0.000 0.964 124 F HN 0.151 nan 8.300 nan 0.000 0.486 125 F N 0.332 120.348 119.950 0.109 0.000 2.186 125 F HA -0.077 4.460 4.527 0.017 0.000 0.299 125 F C 2.664 178.436 175.800 -0.047 0.000 1.090 125 F CA 1.649 59.620 58.000 -0.047 0.000 1.307 125 F CB -0.958 38.090 39.000 0.080 0.000 1.019 125 F HN -0.084 nan 8.300 nan 0.000 0.489 126 R N 0.805 121.411 120.500 0.176 0.000 2.105 126 R HA -0.164 4.185 4.340 0.016 0.000 0.239 126 R C 1.374 177.699 176.300 0.041 0.000 1.135 126 R CA 1.857 58.023 56.100 0.108 0.000 0.967 126 R CB -0.244 30.114 30.300 0.096 0.000 0.861 126 R HN 0.318 nan 8.270 nan 0.000 0.442 127 E N 0.069 120.263 120.200 -0.010 0.000 2.463 127 E HA 0.103 4.463 4.350 0.016 0.000 0.193 127 E C -0.283 176.260 176.600 -0.096 0.000 1.041 127 E CA -0.362 56.021 56.400 -0.027 0.000 0.879 127 E CB 0.365 30.084 29.700 0.031 0.000 0.997 127 E HN 0.297 nan 8.360 nan 0.000 0.478 128 L N 1.868 122.997 121.223 -0.157 0.000 2.485 128 L HA 0.002 4.352 4.340 0.016 0.000 0.275 128 L C -1.401 175.440 176.870 -0.048 0.000 1.207 128 L CA -1.135 53.611 54.840 -0.156 0.000 0.855 128 L CB 0.262 42.252 42.059 -0.115 0.000 1.114 128 L HN -0.114 nan 8.230 nan 0.000 0.485 129 P HA -0.114 nan 4.420 nan 0.000 0.215 129 P C 0.163 177.467 177.300 0.007 0.000 1.153 129 P CA 1.358 64.447 63.100 -0.018 0.000 0.853 129 P CB 0.164 31.848 31.700 -0.026 0.000 0.788 130 E N -0.214 120.000 120.200 0.024 0.000 2.207 130 E HA 0.471 4.831 4.350 0.016 0.000 0.270 130 E C -2.806 173.852 176.600 0.097 0.000 0.927 130 E CA -2.854 53.575 56.400 0.049 0.000 0.799 130 E CB -0.268 29.454 29.700 0.038 0.000 1.172 130 E HN 0.020 nan 8.360 nan 0.000 0.404 131 P HA 0.202 nan 4.420 nan 0.000 0.268 131 P C 0.720 178.144 177.300 0.207 0.000 1.205 131 P CA -0.283 62.919 63.100 0.170 0.000 0.771 131 P CB 0.843 32.673 31.700 0.217 0.000 0.858 132 I N 2.469 123.180 120.570 0.235 0.000 2.286 132 I HA -0.125 4.055 4.170 0.016 0.000 0.248 132 I C 0.450 176.697 176.117 0.217 0.000 1.115 132 I CA 1.036 62.486 61.300 0.250 0.000 1.392 132 I CB 0.138 38.270 38.000 0.220 0.000 1.065 132 I HN 0.216 nan 8.210 nan 0.000 0.418 133 L N 3.494 124.849 121.223 0.220 0.000 2.282 133 L HA 0.320 4.670 4.340 0.016 0.000 0.287 133 L C -2.240 174.828 176.870 0.330 0.000 1.075 133 L CA -2.001 52.987 54.840 0.247 0.000 0.839 133 L CB 0.166 42.356 42.059 0.217 0.000 1.219 133 L HN -0.036 nan 8.230 nan 0.000 0.434 134 P HA 0.037 nan 4.420 nan 0.000 0.271 134 P C 0.491 177.566 177.300 -0.375 0.000 1.218 134 P CA -0.185 62.907 63.100 -0.013 0.000 0.780 134 P CB 1.085 32.790 31.700 0.008 0.000 0.901 135 A N 2.391 124.864 122.820 -0.579 0.000 1.986 135 A HA -0.241 4.089 4.320 0.016 0.000 0.220 135 A C 2.046 179.356 177.584 -0.457 0.000 1.171 135 A CA 2.527 54.034 52.037 -0.884 0.000 0.640 135 A CB -1.994 16.795 19.000 -0.352 0.000 0.811 135 A HN 0.597 nan 8.150 nan 0.000 0.451 136 D N -0.778 119.492 120.400 -0.217 0.000 2.269 136 D HA 0.210 4.859 4.640 0.016 0.000 0.208 136 D C 1.753 178.039 176.300 -0.024 0.000 0.963 136 D CA 1.148 55.099 54.000 -0.081 0.000 0.864 136 D CB -0.363 40.410 40.800 -0.044 0.000 0.936 136 D HN 0.448 nan 8.370 nan 0.000 0.505 137 L N -0.939 120.280 121.223 -0.006 0.000 2.567 137 L HA 0.149 4.499 4.340 0.016 0.000 0.225 137 L C 2.211 179.178 176.870 0.162 0.000 1.119 137 L CA 0.125 55.010 54.840 0.076 0.000 0.871 137 L CB -0.173 41.939 42.059 0.088 0.000 1.036 137 L HN 0.432 nan 8.230 nan 0.000 0.459 138 H N 0.049 119.136 119.070 0.027 0.000 2.299 138 H HA -0.172 4.394 4.556 0.016 0.000 0.302 138 H C 2.385 177.725 175.328 0.021 0.000 1.078 138 H CA 1.272 57.336 56.048 0.027 0.000 1.323 138 H CB 0.330 30.111 29.762 0.031 0.000 1.381 138 H HN 0.472 nan 8.280 nan 0.000 0.498 139 E N 1.494 121.787 120.200 0.156 0.000 2.038 139 E HA -0.146 4.213 4.350 0.016 0.000 0.195 139 E C 2.307 178.946 176.600 0.064 0.000 1.000 139 E CA 1.129 57.582 56.400 0.088 0.000 0.803 139 E CB -0.990 28.749 29.700 0.065 0.000 0.750 139 E HN 0.560 nan 8.360 nan 0.000 0.448 140 A N 0.285 123.142 122.820 0.063 0.000 1.908 140 A HA -0.021 4.309 4.320 0.016 0.000 0.218 140 A C 2.550 180.154 177.584 0.034 0.000 1.181 140 A CA 1.653 53.718 52.037 0.047 0.000 0.627 140 A CB -0.470 18.559 19.000 0.047 0.000 0.818 140 A HN 0.473 nan 8.150 nan 0.000 0.445 141 L N -0.725 120.524 121.223 0.042 0.000 2.093 141 L HA -0.153 4.197 4.340 0.016 0.000 0.208 141 L C 2.549 179.419 176.870 0.000 0.000 1.085 141 L CA 0.888 55.737 54.840 0.015 0.000 0.755 141 L CB -0.433 41.640 42.059 0.024 0.000 0.904 141 L HN 0.390 nan 8.230 nan 0.000 0.435 142 L N -0.508 120.724 121.223 0.014 0.000 2.027 142 L HA -0.222 4.128 4.340 0.016 0.000 0.206 142 L C 2.638 179.511 176.870 0.006 0.000 1.074 142 L CA 1.379 56.223 54.840 0.007 0.000 0.745 142 L CB -0.565 41.505 42.059 0.017 0.000 0.898 142 L HN 0.222 nan 8.230 nan 0.000 0.433 143 K N 0.339 120.749 120.400 0.016 0.000 2.044 143 K HA -0.220 4.110 4.320 0.016 0.000 0.210 143 K C 2.241 178.843 176.600 0.003 0.000 1.049 143 K CA 1.572 57.870 56.287 0.017 0.000 0.927 143 K CB -0.388 32.130 32.500 0.030 0.000 0.713 143 K HN 0.298 nan 8.250 nan 0.000 0.443 144 A N 1.574 124.385 122.820 -0.016 0.000 1.927 144 A HA -0.239 4.091 4.320 0.016 0.000 0.220 144 A C 2.024 179.571 177.584 -0.061 0.000 1.185 144 A CA 1.577 53.577 52.037 -0.061 0.000 0.639 144 A CB -0.416 18.532 19.000 -0.088 0.000 0.820 144 A HN 0.269 nan 8.150 nan 0.000 0.451 145 Q N -0.476 119.301 119.800 -0.039 0.000 2.436 145 Q HA -0.094 4.255 4.340 0.016 0.000 0.209 145 Q C 1.602 177.591 176.000 -0.018 0.000 0.965 145 Q CA 1.038 56.822 55.803 -0.032 0.000 0.910 145 Q CB -0.188 28.537 28.738 -0.023 0.000 0.980 145 Q HN 0.838 nan 8.270 nan 0.000 0.491 146 Q N -0.282 119.512 119.800 -0.009 0.000 2.360 146 Q HA 0.170 4.519 4.340 0.016 0.000 0.202 146 Q C 0.460 176.464 176.000 0.006 0.000 0.915 146 Q CA -0.111 55.693 55.803 0.002 0.000 0.943 146 Q CB 0.499 29.242 28.738 0.009 0.000 1.064 146 Q HN 0.282 nan 8.270 nan 0.000 0.511 147 L N -0.089 121.133 121.223 -0.002 0.000 2.482 147 L HA 0.219 4.568 4.340 0.016 0.000 0.242 147 L C 1.151 178.027 176.870 0.009 0.000 1.210 147 L CA -0.491 54.356 54.840 0.013 0.000 0.819 147 L CB 0.071 42.127 42.059 -0.006 0.000 1.203 147 L HN 0.085 nan 8.230 nan 0.000 0.495 148 G N -1.188 107.628 108.800 0.028 0.000 2.716 148 G HA2 0.282 4.252 3.960 0.016 0.000 0.251 148 G HA3 0.282 4.252 3.960 0.016 0.000 0.251 148 G C 0.910 175.816 174.900 0.010 0.000 1.224 148 G CA 0.295 45.410 45.100 0.024 0.000 0.891 148 G HN 0.865 nan 8.290 nan 0.000 0.561 149 T N -0.563 114.000 114.554 0.015 0.000 2.674 149 T HA -0.093 4.267 4.350 0.016 0.000 0.265 149 T C 1.871 176.577 174.700 0.010 0.000 1.039 149 T CA 2.026 64.134 62.100 0.013 0.000 1.150 149 T CB -0.424 68.456 68.868 0.021 0.000 0.864 149 T HN 0.724 nan 8.240 nan 0.000 0.427 150 E N 0.657 120.872 120.200 0.024 0.000 2.494 150 E HA 0.169 4.529 4.350 0.016 0.000 0.193 150 E C 1.252 177.869 176.600 0.029 0.000 1.074 150 E CA 0.468 56.887 56.400 0.032 0.000 0.867 150 E CB 0.283 30.014 29.700 0.052 0.000 0.924 150 E HN 0.507 nan 8.360 nan 0.000 0.502 151 E N 0.984 121.184 120.200 0.000 0.000 2.332 151 E HA -0.045 4.315 4.350 0.016 0.000 0.202 151 E C 1.707 178.141 176.600 -0.278 0.000 0.877 151 E CA 0.673 57.042 56.400 -0.051 0.000 0.979 151 E CB -0.000 29.767 29.700 0.113 0.000 0.969 151 E HN 0.551 nan 8.360 nan 0.000 0.495 152 K N 1.361 121.656 120.400 -0.175 0.000 2.097 152 K HA -0.114 4.216 4.320 0.016 0.000 0.206 152 K C 1.650 178.112 176.600 -0.230 0.000 1.049 152 K CA 1.746 57.920 56.287 -0.189 0.000 0.933 152 K CB -0.291 32.149 32.500 -0.100 0.000 0.717 152 K HN 0.062 nan 8.250 nan 0.000 0.442 153 N N 1.440 119.995 118.700 -0.242 0.000 2.171 153 N HA -0.079 4.671 4.740 0.016 0.000 0.184 153 N C 1.565 176.835 175.510 -0.400 0.000 1.021 153 N CA 1.244 54.066 53.050 -0.379 0.000 0.854 153 N CB -0.060 38.118 38.487 -0.515 0.000 0.994 153 N HN 0.349 nan 8.380 nan 0.000 0.426 154 K N 1.217 121.436 120.400 -0.302 0.000 2.001 154 K HA 0.040 4.370 4.320 0.016 0.000 0.208 154 K C 2.231 178.696 176.600 -0.224 0.000 1.048 154 K CA 1.242 57.411 56.287 -0.197 0.000 0.932 154 K CB -0.187 32.301 32.500 -0.019 0.000 0.715 154 K HN 0.074 nan 8.250 nan 0.000 0.437 155 A N 1.098 123.654 122.820 -0.439 0.000 1.883 155 A HA -0.201 4.129 4.320 0.016 0.000 0.217 155 A C 2.258 179.730 177.584 -0.187 0.000 1.186 155 A CA 2.300 54.101 52.037 -0.393 0.000 0.624 155 A CB -1.225 17.414 19.000 -0.602 0.000 0.822 155 A HN 0.308 nan 8.150 nan 0.000 0.444 156 T N 0.506 114.939 114.554 -0.202 0.000 2.720 156 T HA -0.142 4.218 4.350 0.016 0.000 0.268 156 T C 1.800 176.420 174.700 -0.133 0.000 1.037 156 T CA 1.606 63.616 62.100 -0.149 0.000 1.144 156 T CB -0.409 68.360 68.868 -0.165 0.000 0.864 156 T HN 0.374 nan 8.240 nan 0.000 0.444 157 L N 0.092 121.217 121.223 -0.163 0.000 2.056 157 L HA -0.006 4.344 4.340 0.016 0.000 0.207 157 L C 2.473 179.292 176.870 -0.086 0.000 1.078 157 L CA 0.940 55.701 54.840 -0.131 0.000 0.749 157 L CB -0.540 41.425 42.059 -0.156 0.000 0.901 157 L HN 0.242 nan 8.230 nan 0.000 0.433 158 L N -0.572 120.608 121.223 -0.071 0.000 2.046 158 L HA -0.247 4.102 4.340 0.016 0.000 0.208 158 L C 2.469 179.325 176.870 -0.023 0.000 1.077 158 L CA 1.246 56.063 54.840 -0.039 0.000 0.747 158 L CB -0.429 41.645 42.059 0.025 0.000 0.896 158 L HN 0.238 nan 8.230 nan 0.000 0.432 159 L N -0.546 120.664 121.223 -0.022 0.000 2.131 159 L HA -0.195 4.155 4.340 0.016 0.000 0.210 159 L C 2.828 179.694 176.870 -0.006 0.000 1.092 159 L CA 1.387 56.224 54.840 -0.005 0.000 0.759 159 L CB -0.595 41.461 42.059 -0.004 0.000 0.903 159 L HN 0.407 nan 8.230 nan 0.000 0.435 160 S N -1.333 114.352 115.700 -0.025 0.000 2.419 160 S HA -0.191 4.289 4.470 0.016 0.000 0.233 160 S C 1.841 176.438 174.600 -0.004 0.000 1.016 160 S CA 1.122 59.311 58.200 -0.017 0.000 0.974 160 S CB -0.939 62.235 63.200 -0.044 0.000 0.786 160 S HN 0.483 nan 8.310 nan 0.000 0.492 161 C N 1.040 120.330 119.300 -0.017 0.000 2.522 161 C HA 0.385 4.855 4.460 0.016 0.000 0.271 161 C C 2.183 177.168 174.990 -0.007 0.000 1.425 161 C CA -0.177 58.830 59.018 -0.018 0.000 1.751 161 C CB -1.660 26.053 27.740 -0.044 0.000 1.775 161 C HN 0.592 nan 8.230 nan 0.000 0.557 162 L N -0.004 121.220 121.223 0.003 0.000 2.509 162 L HA 0.155 4.505 4.340 0.016 0.000 0.222 162 L C 0.765 177.649 176.870 0.023 0.000 1.123 162 L CA 0.260 55.107 54.840 0.012 0.000 0.856 162 L CB -0.200 41.870 42.059 0.017 0.000 0.985 162 L HN 0.300 nan 8.230 nan 0.000 0.456 163 L N 0.207 121.449 121.223 0.031 0.000 2.473 163 L HA 0.214 4.564 4.340 0.016 0.000 0.268 163 L C 0.944 177.840 176.870 0.043 0.000 1.215 163 L CA -0.368 54.502 54.840 0.051 0.000 0.823 163 L CB 0.187 42.289 42.059 0.070 0.000 1.099 163 L HN -0.013 nan 8.230 nan 0.000 0.483 164 A N 1.023 123.879 122.820 0.060 0.000 2.483 164 A HA 0.017 4.347 4.320 0.016 0.000 0.238 164 A C 0.910 178.511 177.584 0.030 0.000 1.070 164 A CA -0.340 51.730 52.037 0.054 0.000 0.770 164 A CB 0.062 19.110 19.000 0.081 0.000 1.008 164 A HN 0.880 nan 8.150 nan 0.000 0.497 165 D N -0.090 120.301 120.400 -0.014 0.000 2.133 165 D HA -0.196 4.454 4.640 0.016 0.000 0.195 165 D C 1.496 177.581 176.300 -0.359 0.000 0.997 165 D CA 2.145 56.043 54.000 -0.170 0.000 0.840 165 D CB -0.289 40.453 40.800 -0.097 0.000 0.947 165 D HN 0.869 nan 8.370 nan 0.000 0.452 166 H N -0.028 118.969 119.070 -0.122 0.000 2.395 166 H HA -0.032 4.534 4.556 0.016 0.000 0.299 166 H C 1.501 176.990 175.328 0.269 0.000 1.070 166 H CA 1.239 57.346 56.048 0.098 0.000 1.356 166 H CB 0.501 30.396 29.762 0.222 0.000 1.401 166 H HN -0.007 nan 8.280 nan 0.000 0.524 167 T N 0.253 114.947 114.554 0.233 0.000 2.821 167 T HA -0.098 4.261 4.350 0.016 0.000 0.267 167 T C 2.168 176.934 174.700 0.110 0.000 1.046 167 T CA 0.993 63.221 62.100 0.214 0.000 1.139 167 T CB -0.212 68.810 68.868 0.258 0.000 0.871 167 T HN 0.110 nan 8.240 nan 0.000 0.454 168 V N 1.263 121.207 119.914 0.050 0.000 2.307 168 V HA -0.182 3.948 4.120 0.016 0.000 0.245 168 V C 2.451 178.665 176.094 0.200 0.000 1.045 168 V CA 1.606 63.951 62.300 0.076 0.000 1.024 168 V CB -0.613 31.213 31.823 0.004 0.000 0.651 168 V HN 0.523 nan 8.190 nan 0.000 0.449 169 H N -0.213 118.995 119.070 0.229 0.000 2.290 169 H HA -0.109 4.456 4.556 0.014 0.000 0.298 169 H C 2.376 177.855 175.328 0.252 0.000 1.087 169 H CA 1.806 58.019 56.048 0.276 0.000 1.291 169 H CB -0.876 29.088 29.762 0.336 0.000 1.369 169 H HN 0.288 nan 8.280 nan 0.000 0.492 170 V N 1.156 121.223 119.914 0.255 0.000 2.295 170 V HA -0.210 3.920 4.120 0.016 0.000 0.246 170 V C 2.825 179.042 176.094 0.205 0.000 1.049 170 V CA 1.472 63.830 62.300 0.097 0.000 1.024 170 V CB -0.672 30.980 31.823 -0.284 0.000 0.648 170 V HN 0.245 nan 8.190 nan 0.000 0.447 171 L N -0.822 120.530 121.223 0.214 0.000 2.156 171 L HA -0.096 4.254 4.340 0.016 0.000 0.208 171 L C 2.778 179.899 176.870 0.419 0.000 1.095 171 L CA 1.255 56.300 54.840 0.341 0.000 0.770 171 L CB -0.544 41.720 42.059 0.341 0.000 0.914 171 L HN 0.247 nan 8.230 nan 0.000 0.439 172 R N -0.890 119.821 120.500 0.352 0.000 2.081 172 R HA -0.227 4.123 4.340 0.016 0.000 0.235 172 R C 2.278 178.745 176.300 0.280 0.000 1.131 172 R CA 1.842 58.160 56.100 0.363 0.000 0.960 172 R CB -0.489 30.069 30.300 0.430 0.000 0.856 172 R HN 0.278 nan 8.270 nan 0.000 0.436 173 Y N 0.247 120.590 120.300 0.072 0.000 2.133 173 Y HA -0.260 4.300 4.550 0.017 0.000 0.287 173 Y C 2.055 177.888 175.900 -0.112 0.000 1.134 173 Y CA 1.593 59.514 58.100 -0.299 0.000 1.133 173 Y CB -0.376 37.958 38.460 -0.210 0.000 0.987 173 Y HN -0.033 nan 8.280 nan 0.000 0.502 174 F N -0.438 119.521 119.950 0.016 0.000 2.146 174 F HA -0.163 4.375 4.527 0.018 0.000 0.298 174 F C 1.717 177.371 175.800 -0.243 0.000 1.096 174 F CA 1.423 59.353 58.000 -0.116 0.000 1.275 174 F CB -0.851 38.080 39.000 -0.114 0.000 1.008 174 F HN 0.063 nan 8.300 nan 0.000 0.480 175 F N 0.375 120.199 119.950 -0.210 0.000 2.407 175 F HA -0.092 4.445 4.527 0.018 0.000 0.299 175 F C 2.261 177.878 175.800 -0.305 0.000 1.097 175 F CA 1.310 59.117 58.000 -0.321 0.000 1.422 175 F CB -1.090 37.823 39.000 -0.144 0.000 1.067 175 F HN 0.072 nan 8.300 nan 0.000 0.539 176 N N 0.314 118.960 118.700 -0.089 0.000 2.120 176 N HA -0.280 4.470 4.740 0.016 0.000 0.188 176 N C 1.881 177.247 175.510 -0.239 0.000 1.024 176 N CA 1.539 54.505 53.050 -0.139 0.000 0.852 176 N CB -0.554 37.836 38.487 -0.162 0.000 1.003 176 N HN 0.220 nan 8.380 nan 0.000 0.424 177 F N 0.863 120.505 119.950 -0.514 0.000 2.102 177 F HA -0.011 4.525 4.527 0.016 0.000 0.298 177 F C 1.834 177.353 175.800 -0.467 0.000 1.105 177 F CA 1.254 58.959 58.000 -0.491 0.000 1.239 177 F CB -0.399 38.277 39.000 -0.541 0.000 0.991 177 F HN 0.074 nan 8.300 nan 0.000 0.474 178 L N 0.259 120.988 121.223 -0.824 0.000 2.046 178 L HA -0.213 4.137 4.340 0.016 0.000 0.208 178 L C 2.829 179.385 176.870 -0.524 0.000 1.077 178 L CA 1.444 55.776 54.840 -0.847 0.000 0.747 178 L CB -0.823 40.707 42.059 -0.881 0.000 0.896 178 L HN 0.160 nan 8.230 nan 0.000 0.432 179 R N 0.849 121.138 120.500 -0.352 0.000 2.083 179 R HA -0.197 4.153 4.340 0.016 0.000 0.237 179 R C 1.865 178.022 176.300 -0.238 0.000 1.137 179 R CA 1.933 57.896 56.100 -0.229 0.000 0.951 179 R CB -0.497 29.716 30.300 -0.145 0.000 0.851 179 R HN 0.410 nan 8.270 nan 0.000 0.434 180 N N 0.343 118.876 118.700 -0.278 0.000 2.223 180 N HA -0.122 4.628 4.740 0.016 0.000 0.185 180 N C 1.837 177.201 175.510 -0.244 0.000 1.016 180 N CA 1.252 54.164 53.050 -0.230 0.000 0.863 180 N CB -0.306 38.057 38.487 -0.208 0.000 0.983 180 N HN 0.075 nan 8.380 nan 0.000 0.429 181 V N 1.130 120.820 119.914 -0.372 0.000 2.307 181 V HA -0.199 3.931 4.120 0.016 0.000 0.245 181 V C 2.484 178.469 176.094 -0.182 0.000 1.045 181 V CA 1.935 64.061 62.300 -0.290 0.000 1.024 181 V CB -0.855 30.725 31.823 -0.405 0.000 0.651 181 V HN 0.442 nan 8.190 nan 0.000 0.449 182 S N 0.536 116.114 115.700 -0.204 0.000 2.368 182 S HA -0.142 4.338 4.470 0.016 0.000 0.225 182 S C 1.902 176.439 174.600 -0.105 0.000 1.030 182 S CA 1.477 59.593 58.200 -0.141 0.000 0.999 182 S CB -0.758 62.355 63.200 -0.145 0.000 0.844 182 S HN 0.519 nan 8.310 nan 0.000 0.459 183 L N 0.399 121.554 121.223 -0.112 0.000 2.456 183 L HA 0.133 4.483 4.340 0.016 0.000 0.224 183 L C 2.163 178.997 176.870 -0.061 0.000 1.148 183 L CA 0.707 55.496 54.840 -0.085 0.000 0.825 183 L CB -0.360 41.646 42.059 -0.088 0.000 0.937 183 L HN 0.259 nan 8.230 nan 0.000 0.450 184 R N -0.867 119.599 120.500 -0.057 0.000 2.552 184 R HA 0.077 4.427 4.340 0.016 0.000 0.314 184 R C 1.932 178.225 176.300 -0.013 0.000 1.041 184 R CA 0.325 56.410 56.100 -0.025 0.000 1.076 184 R CB 0.312 30.607 30.300 -0.008 0.000 1.290 184 R HN 0.280 nan 8.270 nan 0.000 0.563 185 S N -0.021 115.664 115.700 -0.025 0.000 2.442 185 S HA -0.181 4.299 4.470 0.016 0.000 0.236 185 S C 2.051 176.650 174.600 -0.002 0.000 1.007 185 S CA 1.342 59.534 58.200 -0.014 0.000 0.965 185 S CB -0.084 63.102 63.200 -0.023 0.000 0.773 185 S HN 0.352 nan 8.310 nan 0.000 0.504 186 S N 1.676 117.374 115.700 -0.004 0.000 2.419 186 S HA -0.147 4.333 4.470 0.016 0.000 0.235 186 S C 1.589 176.196 174.600 0.012 0.000 1.019 186 S CA 1.133 59.334 58.200 0.001 0.000 0.982 186 S CB -0.424 62.775 63.200 -0.003 0.000 0.789 186 S HN 0.743 nan 8.310 nan 0.000 0.490 187 E N 1.966 122.179 120.200 0.021 0.000 2.057 187 E HA 0.025 4.385 4.350 0.016 0.000 0.191 187 E C 1.773 178.397 176.600 0.040 0.000 0.959 187 E CA 0.848 57.273 56.400 0.041 0.000 0.828 187 E CB -0.204 29.537 29.700 0.068 0.000 0.800 187 E HN 0.775 nan 8.360 nan 0.000 0.460 188 N N 0.774 119.495 118.700 0.036 0.000 2.461 188 N HA -0.077 4.673 4.740 0.016 0.000 0.188 188 N C -0.187 175.342 175.510 0.031 0.000 1.134 188 N CA 0.355 53.423 53.050 0.031 0.000 0.878 188 N CB 0.233 38.740 38.487 0.033 0.000 0.972 188 N HN -0.144 nan 8.380 nan 0.000 0.456 189 K N -1.254 119.159 120.400 0.023 0.000 3.088 189 K HA -0.226 4.104 4.320 0.016 0.000 0.273 189 K C -0.554 176.060 176.600 0.024 0.000 1.111 189 K CA 0.733 57.032 56.287 0.020 0.000 0.803 189 K CB -2.232 30.282 32.500 0.022 0.000 1.226 189 K HN 0.464 nan 8.250 nan 0.000 0.485 190 M N 1.986 121.599 119.600 0.022 0.000 2.182 190 M HA 0.133 4.623 4.480 0.016 0.000 0.285 190 M C -0.649 175.639 176.300 -0.020 0.000 0.956 190 M CA -1.014 54.298 55.300 0.020 0.000 0.878 190 M CB 0.690 33.326 32.600 0.060 0.000 1.373 190 M HN 0.187 nan 8.290 nan 0.000 0.393 191 D N 0.149 120.537 120.400 -0.020 0.000 2.411 191 D HA 0.287 4.937 4.640 0.016 0.000 0.251 191 D C 0.872 177.146 176.300 -0.045 0.000 1.201 191 D CA -0.147 53.830 54.000 -0.038 0.000 0.996 191 D CB 0.498 41.281 40.800 -0.029 0.000 1.101 191 D HN 0.442 nan 8.370 nan 0.000 0.504 192 S N -0.578 115.089 115.700 -0.055 0.000 2.419 192 S HA -0.215 4.265 4.470 0.016 0.000 0.233 192 S C 1.802 176.389 174.600 -0.023 0.000 1.016 192 S CA 1.121 59.288 58.200 -0.055 0.000 0.974 192 S CB -0.956 62.208 63.200 -0.061 0.000 0.786 192 S HN 0.600 nan 8.310 nan 0.000 0.492 193 S N 2.760 118.453 115.700 -0.012 0.000 2.377 193 S HA -0.065 4.415 4.470 0.016 0.000 0.223 193 S C 1.612 176.221 174.600 0.014 0.000 1.030 193 S CA 0.895 59.097 58.200 0.004 0.000 0.970 193 S CB -0.973 62.230 63.200 0.004 0.000 0.830 193 S HN 0.677 nan 8.310 nan 0.000 0.473 194 N N 2.095 120.801 118.700 0.009 0.000 2.039 194 N HA 0.027 4.777 4.740 0.016 0.000 0.193 194 N C 1.813 177.344 175.510 0.034 0.000 1.044 194 N CA 1.501 54.564 53.050 0.021 0.000 0.847 194 N CB -0.515 37.985 38.487 0.022 0.000 1.030 194 N HN 0.219 nan 8.380 nan 0.000 0.422 195 L N 0.916 122.148 121.223 0.015 0.000 2.021 195 L HA -0.289 4.060 4.340 0.016 0.000 0.215 195 L C 2.575 179.516 176.870 0.118 0.000 1.074 195 L CA 1.397 56.253 54.840 0.026 0.000 0.760 195 L CB -0.654 41.343 42.059 -0.104 0.000 0.889 195 L HN 0.289 nan 8.230 nan 0.000 0.433 196 A N -0.737 122.127 122.820 0.073 0.000 1.908 196 A HA -0.176 4.154 4.320 0.016 0.000 0.218 196 A C 2.296 179.942 177.584 0.103 0.000 1.181 196 A CA 1.940 54.039 52.037 0.103 0.000 0.627 196 A CB -0.857 18.180 19.000 0.062 0.000 0.818 196 A HN 0.238 nan 8.150 nan 0.000 0.445 197 V N -0.104 119.850 119.914 0.066 0.000 2.407 197 V HA -0.253 3.877 4.120 0.016 0.000 0.248 197 V C 2.386 178.503 176.094 0.039 0.000 1.055 197 V CA 2.042 64.370 62.300 0.046 0.000 1.049 197 V CB -0.572 31.269 31.823 0.030 0.000 0.662 197 V HN 0.580 nan 8.190 nan 0.000 0.455 198 I N -1.600 118.994 120.570 0.040 0.000 2.315 198 I HA -0.186 3.994 4.170 0.016 0.000 0.248 198 I C 2.046 178.089 176.117 -0.123 0.000 1.117 198 I CA 1.742 63.017 61.300 -0.040 0.000 1.404 198 I CB -0.191 37.781 38.000 -0.047 0.000 1.071 198 I HN 0.218 nan 8.210 nan 0.000 0.419 199 F N -0.028 119.938 119.950 0.026 0.000 2.505 199 F HA 0.171 4.710 4.527 0.019 0.000 0.289 199 F C 2.451 178.270 175.800 0.033 0.000 1.101 199 F CA 0.700 58.723 58.000 0.039 0.000 1.446 199 F CB -0.496 38.507 39.000 0.005 0.000 1.123 199 F HN -0.092 nan 8.300 nan 0.000 0.564 200 A N 1.060 123.992 122.820 0.187 0.000 1.903 200 A HA -0.197 4.133 4.320 0.016 0.000 0.219 200 A C -0.316 177.311 177.584 0.072 0.000 1.191 200 A CA 2.071 54.175 52.037 0.110 0.000 0.638 200 A CB -2.025 17.014 19.000 0.064 0.000 0.823 200 A HN 0.214 nan 8.150 nan 0.000 0.451 201 P HA -0.099 nan 4.420 nan 0.000 0.218 201 P C 1.030 178.369 177.300 0.065 0.000 1.149 201 P CA 1.210 64.335 63.100 0.041 0.000 0.817 201 P CB -0.152 31.563 31.700 0.025 0.000 0.785 202 N N -0.655 118.098 118.700 0.088 0.000 2.250 202 N HA -0.014 4.736 4.740 0.016 0.000 0.181 202 N C 1.753 177.374 175.510 0.184 0.000 1.017 202 N CA 0.996 54.130 53.050 0.139 0.000 0.866 202 N CB -0.512 38.072 38.487 0.161 0.000 0.985 202 N HN 0.211 nan 8.380 nan 0.000 0.429 203 L N 0.760 122.077 121.223 0.156 0.000 2.109 203 L HA -0.007 4.343 4.340 0.016 0.000 0.207 203 L C 2.046 178.982 176.870 0.110 0.000 1.086 203 L CA 0.757 55.657 54.840 0.100 0.000 0.760 203 L CB -0.200 41.885 42.059 0.043 0.000 0.910 203 L HN 0.062 nan 8.230 nan 0.000 0.437 204 L N -1.488 119.776 121.223 0.067 0.000 2.477 204 L HA 0.053 4.403 4.340 0.016 0.000 0.220 204 L C 0.535 177.476 176.870 0.119 0.000 1.106 204 L CA 0.101 54.948 54.840 0.012 0.000 0.851 204 L CB -0.075 41.874 42.059 -0.182 0.000 0.994 204 L HN 0.261 nan 8.230 nan 0.000 0.462 205 Q N 1.029 120.891 119.800 0.104 0.000 2.470 205 Q HA -0.159 4.191 4.340 0.016 0.000 0.290 205 Q C 0.114 176.166 176.000 0.087 0.000 1.353 205 Q CA 0.681 56.546 55.803 0.103 0.000 0.787 205 Q CB -1.871 26.937 28.738 0.116 0.000 1.158 205 Q HN 0.661 nan 8.270 nan 0.000 0.426 214 S N 3.049 118.755 115.700 0.010 0.000 2.576 214 S HA 0.593 5.073 4.470 0.016 0.000 0.276 214 S C 1.262 175.868 174.600 0.010 0.000 1.339 214 S CA 0.099 58.305 58.200 0.009 0.000 1.039 214 S CB 1.492 64.698 63.200 0.010 0.000 0.902 214 S HN 1.105 nan 8.310 nan 0.000 0.516 215 S N 2.466 118.172 115.700 0.009 0.000 2.407 215 S HA -0.187 4.293 4.470 0.016 0.000 0.235 215 S C 2.064 176.670 174.600 0.010 0.000 1.036 215 S CA 2.224 60.429 58.200 0.009 0.000 1.013 215 S CB -1.958 61.247 63.200 0.008 0.000 0.820 215 S HN 1.149 nan 8.310 nan 0.000 0.476 216 N N 0.833 119.540 118.700 0.011 0.000 2.188 216 N HA -0.054 4.696 4.740 0.016 0.000 0.184 216 N C 2.162 177.680 175.510 0.013 0.000 1.018 216 N CA 2.448 55.506 53.050 0.012 0.000 0.858 216 N CB -1.418 37.078 38.487 0.013 0.000 0.989 216 N HN 0.810 nan 8.380 nan 0.000 0.426 217 T N -2.719 111.843 114.554 0.013 0.000 3.043 217 T HA 0.018 4.378 4.350 0.016 0.000 0.263 217 T C 1.606 176.313 174.700 0.012 0.000 1.094 217 T CA 1.393 63.501 62.100 0.014 0.000 1.127 217 T CB -0.004 68.873 68.868 0.015 0.000 0.905 217 T HN 0.637 nan 8.240 nan 0.000 0.490 218 E N 1.508 121.714 120.200 0.011 0.000 2.046 218 E HA -0.062 4.298 4.350 0.016 0.000 0.190 218 E C 2.622 179.227 176.600 0.009 0.000 0.982 218 E CA 1.375 57.780 56.400 0.009 0.000 0.800 218 E CB -0.390 29.315 29.700 0.009 0.000 0.756 218 E HN 0.623 nan 8.360 nan 0.000 0.449 219 K N 1.731 122.136 120.400 0.009 0.000 2.097 219 K HA -0.149 4.181 4.320 0.016 0.000 0.206 219 K C 1.954 178.559 176.600 0.008 0.000 1.049 219 K CA 1.607 57.899 56.287 0.008 0.000 0.933 219 K CB -0.667 31.838 32.500 0.009 0.000 0.717 219 K HN 0.069 nan 8.250 nan 0.000 0.442 220 K N -0.074 120.331 120.400 0.009 0.000 2.032 220 K HA -0.109 4.220 4.320 0.016 0.000 0.209 220 K C 2.274 178.876 176.600 0.003 0.000 1.048 220 K CA 1.598 57.890 56.287 0.008 0.000 0.927 220 K CB -0.707 31.801 32.500 0.013 0.000 0.712 220 K HN 0.250 nan 8.250 nan 0.000 0.441 221 L N 1.016 122.242 121.223 0.005 0.000 2.012 221 L HA -0.224 4.126 4.340 0.016 0.000 0.210 221 L C 2.978 179.850 176.870 0.004 0.000 1.073 221 L CA 2.534 57.376 54.840 0.004 0.000 0.748 221 L CB -1.170 40.894 42.059 0.008 0.000 0.891 221 L HN 0.520 nan 8.230 nan 0.000 0.431 222 R N -0.737 119.766 120.500 0.005 0.000 2.075 222 R HA -0.049 4.300 4.340 0.016 0.000 0.232 222 R C 2.218 178.520 176.300 0.003 0.000 1.126 222 R CA 1.960 58.063 56.100 0.006 0.000 0.963 222 R CB -1.481 28.823 30.300 0.006 0.000 0.858 222 R HN 0.689 nan 8.270 nan 0.000 0.435 223 L N 0.349 121.572 121.223 0.000 0.000 2.201 223 L HA -0.190 4.160 4.340 0.016 0.000 0.212 223 L C 2.933 179.796 176.870 -0.010 0.000 1.105 223 L CA 1.486 56.323 54.840 -0.004 0.000 0.775 223 L CB -0.180 41.877 42.059 -0.003 0.000 0.913 223 L HN 0.503 nan 8.230 nan 0.000 0.440 224 Q N -0.786 119.006 119.800 -0.013 0.000 2.096 224 Q HA -0.112 4.238 4.340 0.016 0.000 0.197 224 Q C 2.467 178.464 176.000 -0.005 0.000 0.964 224 Q CA 1.317 57.105 55.803 -0.025 0.000 0.838 224 Q CB -0.171 28.545 28.738 -0.036 0.000 0.906 224 Q HN 0.545 nan 8.270 nan 0.000 0.444 225 A N 1.070 123.895 122.820 0.009 0.000 1.933 225 A HA -0.166 4.164 4.320 0.016 0.000 0.218 225 A C 2.246 179.842 177.584 0.019 0.000 1.175 225 A CA 1.622 53.674 52.037 0.025 0.000 0.628 225 A CB -0.773 18.242 19.000 0.024 0.000 0.814 225 A HN 0.407 nan 8.150 nan 0.000 0.444 226 A N -0.338 122.486 122.820 0.007 0.000 1.858 226 A HA -0.039 4.291 4.320 0.016 0.000 0.216 226 A C 2.210 179.789 177.584 -0.008 0.000 1.190 226 A CA 1.883 53.921 52.037 0.001 0.000 0.617 226 A CB -1.160 17.838 19.000 -0.004 0.000 0.827 226 A HN 0.485 nan 8.150 nan 0.000 0.443 227 V N -0.277 119.627 119.914 -0.017 0.000 2.278 227 V HA -0.299 3.831 4.120 0.016 0.000 0.251 227 V C 2.508 178.577 176.094 -0.042 0.000 1.062 227 V CA 2.311 64.590 62.300 -0.035 0.000 1.038 227 V CB -1.015 30.787 31.823 -0.036 0.000 0.646 227 V HN 0.380 nan 8.190 nan 0.000 0.447 228 V N -0.741 119.176 119.914 0.005 0.000 2.488 228 V HA -0.246 3.883 4.120 0.016 0.000 0.246 228 V C 2.382 178.501 176.094 0.040 0.000 1.046 228 V CA 1.998 64.335 62.300 0.062 0.000 1.053 228 V CB -0.568 31.352 31.823 0.162 0.000 0.679 228 V HN 0.595 nan 8.190 nan 0.000 0.458 229 Q N 0.011 119.828 119.800 0.028 0.000 2.096 229 Q HA -0.244 4.106 4.340 0.016 0.000 0.204 229 Q C 2.265 178.266 176.000 0.002 0.000 0.982 229 Q CA 2.389 58.201 55.803 0.015 0.000 0.850 229 Q CB -0.229 28.517 28.738 0.013 0.000 0.901 229 Q HN 0.614 nan 8.270 nan 0.000 0.422 230 T N 1.311 115.865 114.554 -0.001 0.000 2.720 230 T HA -0.150 4.210 4.350 0.016 0.000 0.268 230 T C 1.748 176.457 174.700 0.017 0.000 1.037 230 T CA 1.398 63.527 62.100 0.048 0.000 1.144 230 T CB -0.163 68.689 68.868 -0.026 0.000 0.864 230 T HN 0.264 nan 8.240 nan 0.000 0.444 231 L N -0.089 121.021 121.223 -0.189 0.000 2.156 231 L HA 0.066 4.415 4.340 0.016 0.000 0.208 231 L C 2.315 178.921 176.870 -0.440 0.000 1.095 231 L CA 0.771 55.314 54.840 -0.495 0.000 0.770 231 L CB -0.478 40.949 42.059 -1.053 0.000 0.914 231 L HN 0.272 nan 8.230 nan 0.000 0.439 232 I N -0.159 120.310 120.570 -0.169 0.000 2.163 232 I HA -0.271 3.909 4.170 0.016 0.000 0.240 232 I C 2.071 178.140 176.117 -0.079 0.000 1.081 232 I CA 1.226 62.524 61.300 -0.003 0.000 1.353 232 I CB -0.370 37.635 38.000 0.008 0.000 1.054 232 I HN 0.212 nan 8.210 nan 0.000 0.407 233 D N 0.223 120.571 120.400 -0.086 0.000 2.149 233 D HA -0.186 4.464 4.640 0.016 0.000 0.198 233 D C 1.042 177.116 176.300 -0.376 0.000 0.990 233 D CA 1.678 55.548 54.000 -0.216 0.000 0.839 233 D CB -0.162 40.512 40.800 -0.210 0.000 0.948 233 D HN 0.407 nan 8.370 nan 0.000 0.460 234 Y N -0.223 120.017 120.300 -0.099 0.000 2.774 234 Y HA 0.465 5.019 4.550 0.006 0.000 0.305 234 Y C 1.564 177.410 175.900 -0.091 0.000 1.067 234 Y CA -0.514 57.534 58.100 -0.085 0.000 1.304 234 Y CB 0.154 38.562 38.460 -0.087 0.000 1.209 234 Y HN -0.128 nan 8.280 nan 0.000 0.543 235 A N -0.511 122.306 122.820 -0.004 0.000 1.948 235 A HA -0.219 4.111 4.320 0.016 0.000 0.220 235 A C 2.350 179.972 177.584 0.064 0.000 1.177 235 A CA 2.305 54.351 52.037 0.014 0.000 0.636 235 A CB -0.606 18.413 19.000 0.031 0.000 0.815 235 A HN 0.397 nan 8.150 nan 0.000 0.449 236 S N -0.323 115.411 115.700 0.056 0.000 2.447 236 S HA -0.089 4.391 4.470 0.016 0.000 0.233 236 S C 0.982 175.624 174.600 0.070 0.000 1.006 236 S CA 1.202 59.442 58.200 0.068 0.000 0.957 236 S CB -0.226 62.998 63.200 0.041 0.000 0.773 236 S HN 0.621 nan 8.310 nan 0.000 0.507 237 D N 0.458 120.904 120.400 0.077 0.000 2.369 237 D HA 0.214 4.863 4.640 0.016 0.000 0.211 237 D C 0.259 176.577 176.300 0.029 0.000 1.077 237 D CA -0.034 54.001 54.000 0.058 0.000 0.842 237 D CB 0.179 41.027 40.800 0.080 0.000 0.947 237 D HN 0.353 nan 8.370 nan 0.000 0.509 238 I N 1.022 121.612 120.570 0.032 0.000 2.741 238 I HA -0.010 4.170 4.170 0.016 0.000 0.288 238 I C 1.632 177.774 176.117 0.042 0.000 1.192 238 I CA 0.798 62.105 61.300 0.013 0.000 1.426 238 I CB 0.353 38.362 38.000 0.016 0.000 1.367 238 I HN 0.157 nan 8.210 nan 0.000 0.563 239 G N 5.004 113.814 108.800 0.017 0.000 2.184 239 G HA2 -0.295 3.674 3.960 0.016 0.000 0.264 239 G HA3 -0.295 3.674 3.960 0.016 0.000 0.264 239 G C 0.427 175.333 174.900 0.010 0.000 0.975 239 G CA -0.357 44.756 45.100 0.022 0.000 0.642 239 G HN 0.627 nan 8.290 nan 0.000 0.536 240 R N 0.310 120.808 120.500 -0.003 0.000 2.210 240 R HA 0.413 4.763 4.340 0.016 0.000 0.338 240 R C 0.193 176.453 176.300 -0.067 0.000 1.062 240 R CA -0.460 55.627 56.100 -0.021 0.000 0.902 240 R CB 1.407 31.700 30.300 -0.012 0.000 1.050 240 R HN 0.098 nan 8.270 nan 0.000 0.461 241 V N 6.667 126.531 119.914 -0.084 0.000 2.470 241 V HA 0.107 4.237 4.120 0.016 0.000 0.276 241 V C -1.719 174.248 176.094 -0.210 0.000 1.040 241 V CA -1.541 60.668 62.300 -0.151 0.000 1.008 241 V CB 0.768 32.515 31.823 -0.127 0.000 0.990 241 V HN 0.618 nan 8.190 nan 0.000 0.477 242 P HA 0.227 nan 4.420 nan 0.000 0.268 242 P C 0.977 178.012 177.300 -0.441 0.000 1.205 242 P CA 0.545 63.379 63.100 -0.443 0.000 0.771 242 P CB 0.457 31.645 31.700 -0.853 0.000 0.858 243 D N 2.243 122.508 120.400 -0.226 0.000 2.149 243 D HA -0.256 4.393 4.640 0.016 0.000 0.194 243 D C 1.342 177.575 176.300 -0.111 0.000 1.001 243 D CA 2.081 56.014 54.000 -0.111 0.000 0.849 243 D CB -1.338 39.460 40.800 -0.002 0.000 0.939 243 D HN 0.591 nan 8.370 nan 0.000 0.449 244 F N -0.594 119.308 119.950 -0.079 0.000 2.502 244 F HA 0.144 4.675 4.527 0.006 0.000 0.298 244 F C 1.945 177.668 175.800 -0.129 0.000 1.111 244 F CA 0.110 58.054 58.000 -0.094 0.000 1.445 244 F CB -0.119 38.819 39.000 -0.103 0.000 1.081 244 F HN 0.128 nan 8.300 nan 0.000 0.558 245 I N 1.083 121.309 120.570 -0.573 0.000 2.193 245 I HA -0.174 4.005 4.170 0.016 0.000 0.240 245 I C 2.468 178.489 176.117 -0.160 0.000 1.084 245 I CA 1.074 62.159 61.300 -0.359 0.000 1.365 245 I CB -1.180 36.547 38.000 -0.455 0.000 1.064 245 I HN 0.284 nan 8.210 nan 0.000 0.410 246 L N 0.584 121.710 121.223 -0.162 0.000 2.081 246 L HA -0.217 4.133 4.340 0.016 0.000 0.212 246 L C 2.188 179.034 176.870 -0.040 0.000 1.080 246 L CA 1.297 56.086 54.840 -0.084 0.000 0.754 246 L CB -0.703 41.311 42.059 -0.075 0.000 0.893 246 L HN 0.303 nan 8.230 nan 0.000 0.433 247 E N 0.379 120.566 120.200 -0.022 0.000 2.501 247 E HA -0.138 4.222 4.350 0.016 0.000 0.203 247 E C 0.224 176.835 176.600 0.018 0.000 1.072 247 E CA 0.649 57.057 56.400 0.014 0.000 0.885 247 E CB 0.041 29.770 29.700 0.048 0.000 0.813 247 E HN 0.559 nan 8.360 nan 0.000 0.556 248 K N 0.000 120.405 120.400 0.008 0.000 2.780 248 K HA 0.000 4.330 4.320 0.016 0.000 0.191 248 K CA 0.000 56.295 56.287 0.013 0.000 0.838 248 K CB 0.000 32.514 32.500 0.023 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543