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 2arc_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPLLPGYSFN AHLVAGLTPI EANGYLDFFI DRPLGMKGYI LNLTIRGQGV DATA SEQUENCE VKNQGREFVC RPGDILLFPP GEIHHYGRHP EAREWYHQWV YFRPRAYWHE DATA SEQUENCE WLNWPSIFAN TGFFRPDEAH QPHFSDLFGQ IINAGQGEGR YSELLAINLL DATA SEQUENCE EQLLLRRMEA I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.324 176.300 0.040 0.000 2.045 7 D CA 0.000 54.068 54.000 0.113 0.000 0.868 7 D CB 0.000 40.874 40.800 0.124 0.000 0.688 8 P HA -0.049 nan 4.420 nan 0.000 0.225 8 P C 1.575 178.816 177.300 -0.098 0.000 1.148 8 P CA 0.370 63.083 63.100 -0.644 0.000 0.779 8 P CB 0.475 31.718 31.700 -0.763 0.000 0.780 9 L N -1.572 119.687 121.223 0.061 0.000 2.465 9 L HA 0.044 4.384 4.340 0.001 0.000 0.224 9 L C 1.289 178.278 176.870 0.198 0.000 1.145 9 L CA 0.510 55.416 54.840 0.110 0.000 0.834 9 L CB -0.414 41.727 42.059 0.136 0.000 0.944 9 L HN -0.025 nan 8.230 nan 0.000 0.451 10 L N 0.188 121.524 121.223 0.188 0.000 2.342 10 L HA 0.447 4.788 4.340 0.001 0.000 0.271 10 L C -2.077 174.879 176.870 0.142 0.000 1.008 10 L CA -2.101 52.863 54.840 0.205 0.000 0.818 10 L CB 1.734 43.884 42.059 0.151 0.000 1.296 10 L HN -0.224 nan 8.230 nan 0.000 0.427 11 P HA 0.039 nan 4.420 nan 0.000 0.269 11 P C 0.644 177.968 177.300 0.040 0.000 1.217 11 P CA 0.598 63.728 63.100 0.051 0.000 0.783 11 P CB 0.834 32.507 31.700 -0.044 0.000 0.898 12 G N 0.176 109.001 108.800 0.042 0.000 2.213 12 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 12 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 12 G C -0.051 174.842 174.900 -0.012 0.000 0.991 12 G CA 0.056 45.159 45.100 0.005 0.000 0.629 12 G HN 0.637 nan 8.290 nan 0.000 0.517 13 Y N 2.656 122.892 120.300 -0.105 0.000 2.597 13 Y HA 0.448 4.998 4.550 0.001 0.000 0.336 13 Y C 0.677 176.396 175.900 -0.302 0.000 1.216 13 Y CA 0.646 58.594 58.100 -0.254 0.000 1.463 13 Y CB 0.820 39.026 38.460 -0.423 0.000 1.303 13 Y HN 0.140 nan 8.280 nan 0.000 0.576 14 S N 7.465 122.568 115.700 -0.995 0.000 2.642 14 S HA 0.273 4.744 4.470 0.001 0.000 0.309 14 S C -1.050 173.188 174.600 -0.602 0.000 1.125 14 S CA -0.471 57.356 58.200 -0.622 0.000 1.055 14 S CB -0.845 62.061 63.200 -0.490 0.000 1.157 14 S HN 0.456 nan 8.310 nan 0.000 0.513 15 F N 3.485 123.310 119.950 -0.209 0.000 2.421 15 F HA 0.377 4.905 4.527 0.002 0.000 0.358 15 F C 1.160 176.823 175.800 -0.228 0.000 1.115 15 F CA -0.261 57.538 58.000 -0.335 0.000 1.160 15 F CB 0.596 39.079 39.000 -0.862 0.000 1.123 15 F HN 0.436 nan 8.300 nan 0.000 0.508 16 N N 2.150 120.934 118.700 0.139 0.000 2.961 16 N HA 0.308 5.049 4.740 0.001 0.000 0.155 16 N C 1.168 176.904 175.510 0.377 0.000 1.557 16 N CA 0.730 53.909 53.050 0.215 0.000 1.162 16 N CB 0.010 38.521 38.487 0.040 0.000 1.038 16 N HN 0.386 nan 8.380 nan 0.000 0.489 17 A N -0.345 122.620 122.820 0.242 0.000 2.197 17 A HA 0.256 4.577 4.320 0.001 0.000 0.210 17 A C 0.192 178.028 177.584 0.419 0.000 1.180 17 A CA 0.081 52.287 52.037 0.282 0.000 0.846 17 A CB -0.587 18.527 19.000 0.191 0.000 0.884 17 A HN 0.541 nan 8.150 nan 0.000 0.487 18 H N -0.659 118.573 119.070 0.270 0.000 2.582 18 H HA 0.390 4.946 4.556 0.001 0.000 0.345 18 H C -0.337 175.229 175.328 0.397 0.000 1.104 18 H CA -0.753 55.451 56.048 0.259 0.000 1.390 18 H CB 1.525 31.408 29.762 0.201 0.000 1.461 18 H HN 0.344 nan 8.280 nan 0.000 0.551 19 L N 3.566 125.042 121.223 0.420 0.000 2.416 19 L HA 0.224 4.565 4.340 0.001 0.000 0.272 19 L C -1.018 176.126 176.870 0.456 0.000 1.161 19 L CA -0.341 54.758 54.840 0.433 0.000 0.845 19 L CB 0.341 42.560 42.059 0.267 0.000 1.119 19 L HN 0.311 nan 8.230 nan 0.000 0.464 20 V N 4.754 125.021 119.914 0.588 0.000 2.638 20 V HA 0.848 4.969 4.120 0.001 0.000 0.306 20 V C -0.182 176.137 176.094 0.376 0.000 1.052 20 V CA -0.246 62.359 62.300 0.508 0.000 0.885 20 V CB 1.339 33.588 31.823 0.709 0.000 0.999 20 V HN 0.978 nan 8.190 nan 0.000 0.424 21 A N 2.706 125.517 122.820 -0.015 0.000 2.469 21 A HA 1.088 5.409 4.320 0.001 0.000 0.299 21 A C -0.073 176.977 177.584 -0.891 0.000 1.098 21 A CA -0.083 51.674 52.037 -0.465 0.000 0.737 21 A CB 2.239 21.107 19.000 -0.221 0.000 1.312 21 A HN 1.689 nan 8.150 nan 0.000 0.414 22 G N -1.122 106.813 108.800 -1.441 0.000 2.430 22 G HA2 0.602 4.563 3.960 0.001 0.000 0.300 22 G HA3 0.602 4.563 3.960 0.001 0.000 0.300 22 G C -2.230 172.120 174.900 -0.915 0.000 1.330 22 G CA -0.151 44.348 45.100 -1.002 0.000 0.813 22 G HN 1.766 nan 8.290 nan 0.000 0.487 23 L N 0.097 121.098 121.223 -0.371 0.000 2.362 23 L HA 0.837 5.178 4.340 0.001 0.000 0.275 23 L C -0.336 176.441 176.870 -0.155 0.000 0.998 23 L CA -0.296 54.396 54.840 -0.246 0.000 0.820 23 L CB 2.326 44.270 42.059 -0.192 0.000 1.270 23 L HN 0.469 nan 8.230 nan 0.000 0.415 24 T N 6.520 120.876 114.554 -0.330 0.000 2.929 24 T HA 0.411 4.761 4.350 0.001 0.000 0.331 24 T C -2.610 171.653 174.700 -0.728 0.000 1.120 24 T CA -0.877 60.918 62.100 -0.508 0.000 0.973 24 T CB 0.739 69.145 68.868 -0.770 0.000 1.036 24 T HN 0.482 nan 8.240 nan 0.000 0.502 25 P HA 0.309 nan 4.420 nan 0.000 0.232 25 P C -0.233 176.615 177.300 -0.753 0.000 1.814 25 P CA -0.391 61.909 63.100 -1.334 0.000 1.085 25 P CB -0.281 30.659 31.700 -1.265 0.000 1.901 26 I N 2.499 122.824 120.570 -0.407 0.000 2.517 26 I HA 0.082 4.252 4.170 0.001 0.000 0.285 26 I C 1.030 177.213 176.117 0.109 0.000 1.106 26 I CA 0.404 61.620 61.300 -0.140 0.000 1.402 26 I CB 0.377 38.360 38.000 -0.029 0.000 1.399 26 I HN 0.118 nan 8.210 nan 0.000 0.535 27 E N 5.542 125.790 120.200 0.079 0.000 2.195 27 E HA 0.507 4.858 4.350 0.001 0.000 0.271 27 E C -0.502 176.161 176.600 0.105 0.000 0.923 27 E CA -0.977 55.513 56.400 0.150 0.000 0.790 27 E CB 2.145 31.939 29.700 0.157 0.000 1.155 27 E HN 0.663 nan 8.360 nan 0.000 0.402 28 A N 2.909 125.797 122.820 0.115 0.000 2.548 28 A HA 0.040 4.361 4.320 0.001 0.000 0.247 28 A C 0.410 178.052 177.584 0.097 0.000 1.067 28 A CA 0.437 52.535 52.037 0.101 0.000 0.757 28 A CB -0.619 18.438 19.000 0.094 0.000 0.996 28 A HN 0.947 nan 8.150 nan 0.000 0.504 29 N N -0.177 118.584 118.700 0.100 0.000 2.909 29 N HA -0.176 4.565 4.740 0.001 0.000 0.242 29 N C 0.581 176.162 175.510 0.119 0.000 0.975 29 N CA 1.255 54.368 53.050 0.105 0.000 0.921 29 N CB -1.513 37.028 38.487 0.090 0.000 1.112 29 N HN 1.087 nan 8.380 nan 0.000 0.581 30 G N -0.349 108.521 108.800 0.117 0.000 2.543 30 G HA2 0.333 4.294 3.960 0.001 0.000 0.290 30 G HA3 0.333 4.294 3.960 0.001 0.000 0.290 30 G C 0.636 175.644 174.900 0.181 0.000 1.310 30 G CA 0.009 45.200 45.100 0.152 0.000 1.025 30 G HN 0.368 nan 8.290 nan 0.000 0.502 31 Y N -1.575 118.787 120.300 0.102 0.000 2.497 31 Y HA 0.200 4.751 4.550 0.002 0.000 0.292 31 Y C 1.656 177.700 175.900 0.239 0.000 1.137 31 Y CA 0.718 58.906 58.100 0.147 0.000 1.285 31 Y CB -0.217 38.310 38.460 0.111 0.000 0.991 31 Y HN 0.115 nan 8.280 nan 0.000 0.556 32 L N 0.500 121.457 121.223 -0.443 0.000 2.667 32 L HA 0.151 4.492 4.340 0.001 0.000 0.232 32 L C 0.252 176.862 176.870 -0.433 0.000 1.138 32 L CA 0.099 54.636 54.840 -0.505 0.000 0.921 32 L CB -0.057 41.563 42.059 -0.733 0.000 1.180 32 L HN 0.005 nan 8.230 nan 0.000 0.487 33 D N 1.718 122.070 120.400 -0.079 0.000 2.688 33 D HA 0.157 4.797 4.640 0.001 0.000 0.228 33 D C -0.533 175.864 176.300 0.161 0.000 1.116 33 D CA 0.061 54.063 54.000 0.003 0.000 1.023 33 D CB -0.334 40.519 40.800 0.087 0.000 1.100 33 D HN 0.134 nan 8.370 nan 0.000 0.487 34 F N -1.120 118.883 119.950 0.088 0.000 2.662 34 F HA 0.560 5.088 4.527 0.001 0.000 0.312 34 F C -1.314 174.586 175.800 0.167 0.000 1.113 34 F CA -1.704 56.400 58.000 0.174 0.000 0.951 34 F CB 0.529 39.605 39.000 0.126 0.000 1.344 34 F HN -0.287 nan 8.300 nan 0.000 0.462 35 F N 2.575 122.701 119.950 0.294 0.000 2.420 35 F HA 0.479 5.007 4.527 0.002 0.000 0.352 35 F C 0.235 176.182 175.800 0.245 0.000 1.108 35 F CA -0.536 57.578 58.000 0.190 0.000 1.162 35 F CB 0.827 39.925 39.000 0.164 0.000 1.118 35 F HN 0.238 nan 8.300 nan 0.000 0.510 36 I N 3.449 124.079 120.570 0.100 0.000 2.668 36 I HA -0.012 4.159 4.170 0.001 0.000 0.285 36 I C 0.019 176.138 176.117 0.003 0.000 1.168 36 I CA 0.635 61.917 61.300 -0.029 0.000 1.424 36 I CB -0.062 37.696 38.000 -0.405 0.000 1.377 36 I HN 0.377 nan 8.210 nan 0.000 0.560 37 D N 6.908 127.332 120.400 0.040 0.000 2.358 37 D HA 0.329 4.969 4.640 0.001 0.000 0.253 37 D C -0.731 175.534 176.300 -0.058 0.000 1.288 37 D CA -0.722 53.288 54.000 0.018 0.000 0.950 37 D CB 0.587 41.408 40.800 0.036 0.000 1.197 37 D HN 0.385 nan 8.370 nan 0.000 0.550 38 R N 4.743 125.202 120.500 -0.068 0.000 2.494 38 R HA 0.270 4.610 4.340 0.001 0.000 0.284 38 R C -1.793 174.498 176.300 -0.016 0.000 1.525 38 R CA -1.395 54.663 56.100 -0.070 0.000 1.460 38 R CB 1.725 31.924 30.300 -0.168 0.000 1.134 38 R HN 0.254 nan 8.270 nan 0.000 0.592 39 P HA -0.151 nan 4.420 nan 0.000 0.221 39 P C 0.604 177.903 177.300 -0.002 0.000 1.145 39 P CA 1.149 64.227 63.100 -0.036 0.000 0.795 39 P CB 0.468 32.124 31.700 -0.074 0.000 0.775 40 L N -1.787 119.436 121.223 0.001 0.000 2.857 40 L HA 0.364 4.705 4.340 0.001 0.000 0.249 40 L C 1.254 178.144 176.870 0.032 0.000 1.172 40 L CA 0.025 54.872 54.840 0.012 0.000 0.980 40 L CB -0.269 41.789 42.059 -0.003 0.000 1.299 40 L HN 0.077 nan 8.230 nan 0.000 0.535 41 G N 0.950 109.787 108.800 0.061 0.000 2.645 41 G HA2 -0.263 3.698 3.960 0.001 0.000 0.239 41 G HA3 -0.263 3.698 3.960 0.001 0.000 0.239 41 G C -0.498 174.412 174.900 0.017 0.000 1.331 41 G CA -0.120 45.044 45.100 0.107 0.000 0.890 41 G HN 0.083 nan 8.290 nan 0.000 0.572 42 M N -0.775 118.848 119.600 0.038 0.000 2.755 42 M HA 0.701 5.182 4.480 0.001 0.000 0.298 42 M C 1.513 177.856 176.300 0.070 0.000 1.251 42 M CA -0.248 55.072 55.300 0.034 0.000 0.817 42 M CB 1.661 34.278 32.600 0.028 0.000 1.760 42 M HN 1.002 nan 8.290 nan 0.000 0.473 43 K N 0.511 120.990 120.400 0.131 0.000 2.243 43 K HA 0.345 4.666 4.320 0.001 0.000 0.201 43 K C 0.750 177.386 176.600 0.060 0.000 1.051 43 K CA 1.338 57.687 56.287 0.103 0.000 0.970 43 K CB -0.540 32.045 32.500 0.140 0.000 0.755 43 K HN 0.872 nan 8.250 nan 0.000 0.465 44 G N -1.560 107.298 108.800 0.096 0.000 2.753 44 G HA2 0.550 4.511 3.960 0.001 0.000 0.285 44 G HA3 0.550 4.511 3.960 0.001 0.000 0.285 44 G C -0.953 173.740 174.900 -0.345 0.000 1.344 44 G CA -0.636 44.309 45.100 -0.257 0.000 1.050 44 G HN 0.230 nan 8.290 nan 0.000 0.532 45 Y N -0.971 118.891 120.300 -0.731 0.000 2.376 45 Y HA 0.605 5.155 4.550 0.001 0.000 0.325 45 Y C 0.568 176.182 175.900 -0.476 0.000 1.199 45 Y CA -0.408 57.282 58.100 -0.683 0.000 1.206 45 Y CB 1.746 39.394 38.460 -1.354 0.000 1.229 45 Y HN 0.082 nan 8.280 nan 0.000 0.480 46 I N 3.803 124.485 120.570 0.187 0.000 2.468 46 I HA 0.205 4.376 4.170 0.001 0.000 0.285 46 I C -1.208 175.254 176.117 0.574 0.000 1.039 46 I CA -0.691 60.886 61.300 0.462 0.000 1.074 46 I CB 1.543 39.852 38.000 0.515 0.000 1.228 46 I HN 0.326 nan 8.210 nan 0.000 0.436 47 L N 6.966 128.598 121.223 0.682 0.000 2.349 47 L HA 0.355 4.696 4.340 0.001 0.000 0.275 47 L C 0.118 177.405 176.870 0.694 0.000 1.115 47 L CA 0.270 55.474 54.840 0.608 0.000 0.820 47 L CB 0.574 42.966 42.059 0.555 0.000 1.135 47 L HN 0.542 nan 8.230 nan 0.000 0.445 48 N N 4.000 123.010 118.700 0.517 0.000 2.371 48 N HA 0.347 5.088 4.740 0.001 0.000 0.291 48 N C -1.933 173.597 175.510 0.034 0.000 1.053 48 N CA -0.552 52.699 53.050 0.336 0.000 0.870 48 N CB 1.943 40.613 38.487 0.305 0.000 1.503 48 N HN 0.422 nan 8.380 nan 0.000 0.485 49 L N 2.768 123.780 121.223 -0.351 0.000 2.333 49 L HA 0.563 4.904 4.340 0.001 0.000 0.280 49 L C -0.453 176.319 176.870 -0.162 0.000 1.004 49 L CA -0.140 54.432 54.840 -0.446 0.000 0.820 49 L CB 1.583 42.981 42.059 -1.100 0.000 1.247 49 L HN 0.438 nan 8.230 nan 0.000 0.416 50 T N 6.557 121.129 114.554 0.029 0.000 2.832 50 T HA 0.329 4.680 4.350 0.001 0.000 0.296 50 T C 1.277 176.020 174.700 0.072 0.000 0.968 50 T CA 0.226 62.437 62.100 0.185 0.000 1.107 50 T CB 0.399 69.503 68.868 0.393 0.000 0.916 50 T HN 0.675 nan 8.240 nan 0.000 0.517 51 I N 0.016 120.629 120.570 0.073 0.000 4.288 51 I HA 0.549 4.720 4.170 0.001 0.000 0.331 51 I C 0.526 176.672 176.117 0.047 0.000 1.322 51 I CA -0.350 60.975 61.300 0.041 0.000 1.149 51 I CB 0.531 38.543 38.000 0.019 0.000 1.112 51 I HN 0.290 nan 8.210 nan 0.000 0.403 52 R N 0.795 121.351 120.500 0.093 0.000 2.604 52 R HA 0.526 4.867 4.340 0.001 0.000 0.261 52 R C -0.073 176.307 176.300 0.133 0.000 1.080 52 R CA 0.185 56.293 56.100 0.013 0.000 0.917 52 R CB 1.874 32.032 30.300 -0.236 0.000 1.252 52 R HN 0.405 nan 8.270 nan 0.000 0.456 53 G N 1.763 110.611 108.800 0.080 0.000 2.562 53 G HA2 -0.280 3.681 3.960 0.001 0.000 0.250 53 G HA3 -0.280 3.681 3.960 0.001 0.000 0.250 53 G C -1.044 173.956 174.900 0.166 0.000 1.269 53 G CA -0.214 44.966 45.100 0.133 0.000 0.919 53 G HN 0.527 nan 8.290 nan 0.000 0.574 54 Q N -0.832 119.053 119.800 0.141 0.000 2.340 54 Q HA 0.580 4.921 4.340 0.001 0.000 0.276 54 Q C -0.024 175.729 176.000 -0.412 0.000 1.048 54 Q CA -0.344 55.408 55.803 -0.085 0.000 0.832 54 Q CB 2.245 30.883 28.738 -0.168 0.000 1.373 54 Q HN 1.213 nan 8.270 nan 0.000 0.409 55 G N 0.065 108.250 108.800 -1.026 0.000 2.568 55 G HA2 0.641 4.602 3.960 0.001 0.000 0.313 55 G HA3 0.641 4.602 3.960 0.001 0.000 0.313 55 G C -1.556 172.941 174.900 -0.671 0.000 1.227 55 G CA -0.469 43.661 45.100 -1.617 0.000 0.979 55 G HN 0.325 nan 8.290 nan 0.000 0.486 56 V N 0.765 120.398 119.914 -0.469 0.000 2.483 56 V HA 0.581 4.702 4.120 0.001 0.000 0.297 56 V C -0.785 175.323 176.094 0.023 0.000 1.027 56 V CA -0.563 61.708 62.300 -0.050 0.000 0.855 56 V CB 1.557 33.438 31.823 0.096 0.000 0.995 56 V HN 0.535 nan 8.190 nan 0.000 0.424 57 V N 7.567 127.602 119.914 0.201 0.000 2.370 57 V HA 0.553 4.674 4.120 0.001 0.000 0.283 57 V C 0.037 176.435 176.094 0.506 0.000 1.023 57 V CA -0.703 61.849 62.300 0.421 0.000 0.857 57 V CB 1.418 33.539 31.823 0.496 0.000 0.985 57 V HN 0.866 nan 8.190 nan 0.000 0.443 58 K N 3.594 124.221 120.400 0.378 0.000 2.267 58 K HA 0.575 4.895 4.320 0.001 0.000 0.246 58 K C -0.648 175.978 176.600 0.044 0.000 0.954 58 K CA -0.873 55.518 56.287 0.174 0.000 0.824 58 K CB 1.858 34.382 32.500 0.040 0.000 1.167 58 K HN 0.588 nan 8.250 nan 0.000 0.431 59 N N 2.378 120.897 118.700 -0.302 0.000 2.699 59 N HA -0.018 4.722 4.740 0.001 0.000 0.271 59 N C -1.169 174.155 175.510 -0.310 0.000 1.216 59 N CA -0.049 52.760 53.050 -0.403 0.000 0.844 59 N CB 0.891 38.797 38.487 -0.968 0.000 1.462 59 N HN 0.553 nan 8.380 nan 0.000 0.555 60 Q N 1.844 121.570 119.800 -0.124 0.000 2.439 60 Q HA -0.225 4.116 4.340 0.001 0.000 0.325 60 Q C 0.907 176.857 176.000 -0.083 0.000 1.372 60 Q CA 1.635 57.387 55.803 -0.086 0.000 0.909 60 Q CB -1.755 26.934 28.738 -0.081 0.000 1.167 60 Q HN 1.126 nan 8.270 nan 0.000 0.418 61 G N -0.918 107.845 108.800 -0.061 0.000 2.284 61 G HA2 -0.331 3.630 3.960 0.001 0.000 0.230 61 G HA3 -0.331 3.630 3.960 0.001 0.000 0.230 61 G C 0.300 175.173 174.900 -0.045 0.000 1.021 61 G CA 0.219 45.294 45.100 -0.043 0.000 0.619 61 G HN 0.402 nan 8.290 nan 0.000 0.510 62 R N 1.132 121.568 120.500 -0.106 0.000 2.582 62 R HA 0.634 4.975 4.340 0.001 0.000 0.271 62 R C -0.144 176.169 176.300 0.022 0.000 1.078 62 R CA 0.073 56.139 56.100 -0.058 0.000 1.127 62 R CB 0.669 30.887 30.300 -0.136 0.000 1.038 62 R HN 0.449 nan 8.270 nan 0.000 0.500 63 E N 1.241 121.561 120.200 0.200 0.000 2.314 63 E HA 0.315 4.665 4.350 0.001 0.000 0.272 63 E C -1.645 175.206 176.600 0.418 0.000 0.884 63 E CA -0.696 55.874 56.400 0.283 0.000 0.753 63 E CB 2.406 32.194 29.700 0.145 0.000 1.213 63 E HN 0.300 nan 8.360 nan 0.000 0.432 64 F N 2.083 122.193 119.950 0.266 0.000 2.557 64 F HA 0.331 4.859 4.527 0.001 0.000 0.316 64 F C -1.319 174.498 175.800 0.028 0.000 1.141 64 F CA -0.757 57.301 58.000 0.096 0.000 0.922 64 F CB 1.219 40.188 39.000 -0.052 0.000 1.194 64 F HN 0.188 nan 8.300 nan 0.000 0.443 65 V N 5.826 125.366 119.914 -0.624 0.000 2.385 65 V HA 0.205 4.326 4.120 0.001 0.000 0.269 65 V C 0.028 175.777 176.094 -0.576 0.000 1.043 65 V CA -0.671 61.343 62.300 -0.478 0.000 0.906 65 V CB 0.295 31.813 31.823 -0.508 0.000 0.995 65 V HN 0.940 nan 8.190 nan 0.000 0.467 66 C N 6.419 125.578 119.300 -0.234 0.000 2.341 66 C HA 0.942 5.403 4.460 0.001 0.000 0.338 66 C C 0.107 175.066 174.990 -0.050 0.000 1.257 66 C CA -1.049 57.975 59.018 0.010 0.000 1.883 66 C CB 0.756 28.620 27.740 0.207 0.000 2.334 66 C HN 1.005 nan 8.230 nan 0.000 0.524 67 R N 1.338 121.861 120.500 0.037 0.000 2.919 67 R HA 0.688 5.029 4.340 0.001 0.000 0.260 67 R C -3.270 173.080 176.300 0.083 0.000 1.067 67 R CA -1.762 54.356 56.100 0.030 0.000 1.003 67 R CB -0.033 30.245 30.300 -0.036 0.000 1.192 67 R HN 0.353 nan 8.270 nan 0.000 0.488 68 P HA -0.001 nan 4.420 nan 0.000 0.258 68 P C 0.486 177.793 177.300 0.011 0.000 1.172 68 P CA 1.966 65.096 63.100 0.050 0.000 0.762 68 P CB 0.240 31.957 31.700 0.029 0.000 0.764 69 G N 2.210 111.001 108.800 -0.015 0.000 2.213 69 G HA2 -0.171 3.790 3.960 0.001 0.000 0.226 69 G HA3 -0.171 3.790 3.960 0.001 0.000 0.226 69 G C -0.156 174.657 174.900 -0.145 0.000 0.992 69 G CA -0.437 44.620 45.100 -0.073 0.000 0.632 69 G HN 0.483 nan 8.290 nan 0.000 0.511 70 D N 0.776 121.131 120.400 -0.075 0.000 2.308 70 D HA 0.568 5.209 4.640 0.001 0.000 0.251 70 D C 0.612 176.813 176.300 -0.165 0.000 1.127 70 D CA 0.247 54.161 54.000 -0.143 0.000 0.876 70 D CB 1.094 41.992 40.800 0.163 0.000 1.176 70 D HN 0.360 nan 8.370 nan 0.000 0.446 71 I N 2.895 123.276 120.570 -0.315 0.000 2.406 71 I HA 0.300 4.470 4.170 0.001 0.000 0.290 71 I C -0.304 175.823 176.117 0.018 0.000 0.999 71 I CA -0.697 60.575 61.300 -0.047 0.000 1.124 71 I CB 1.219 39.306 38.000 0.144 0.000 1.289 71 I HN 0.042 nan 8.210 nan 0.000 0.441 72 L N 6.405 127.685 121.223 0.095 0.000 2.334 72 L HA 0.594 4.935 4.340 0.001 0.000 0.273 72 L C -0.913 175.896 176.870 -0.102 0.000 1.013 72 L CA -0.889 53.931 54.840 -0.033 0.000 0.816 72 L CB 2.227 44.224 42.059 -0.103 0.000 1.278 72 L HN 0.397 nan 8.230 nan 0.000 0.431 73 L N 2.351 123.348 121.223 -0.376 0.000 2.349 73 L HA 0.549 4.890 4.340 0.001 0.000 0.278 73 L C -1.464 175.101 176.870 -0.508 0.000 0.996 73 L CA 0.132 54.724 54.840 -0.413 0.000 0.825 73 L CB 1.143 42.709 42.059 -0.822 0.000 1.243 73 L HN 0.232 nan 8.230 nan 0.000 0.412 74 F N 7.286 127.189 119.950 -0.079 0.000 2.332 74 F HA 0.550 5.078 4.527 0.001 0.000 0.368 74 F C -1.945 173.748 175.800 -0.177 0.000 1.110 74 F CA -1.817 56.102 58.000 -0.134 0.000 1.087 74 F CB 0.900 39.734 39.000 -0.276 0.000 1.235 74 F HN 0.389 nan 8.300 nan 0.000 0.470 75 P HA 0.225 nan 4.420 nan 0.000 0.276 75 P C -2.743 174.309 177.300 -0.413 0.000 1.261 75 P CA -1.934 60.820 63.100 -0.576 0.000 0.800 75 P CB 0.330 31.797 31.700 -0.389 0.000 1.066 76 P HA 0.026 nan 4.420 nan 0.000 0.265 76 P C 1.077 178.317 177.300 -0.100 0.000 1.193 76 P CA 1.557 64.503 63.100 -0.257 0.000 0.765 76 P CB -0.320 31.228 31.700 -0.254 0.000 0.823 77 G N 1.313 110.108 108.800 -0.009 0.000 2.245 77 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 77 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 77 G C 0.335 175.274 174.900 0.064 0.000 0.985 77 G CA 0.236 45.350 45.100 0.024 0.000 0.625 77 G HN 0.604 nan 8.290 nan 0.000 0.536 78 E N 0.536 120.790 120.200 0.090 0.000 2.373 78 E HA 0.506 4.856 4.350 0.001 0.000 0.267 78 E C 1.023 177.761 176.600 0.230 0.000 1.032 78 E CA -0.567 55.919 56.400 0.142 0.000 0.889 78 E CB 0.214 30.002 29.700 0.146 0.000 0.984 78 E HN 0.354 nan 8.360 nan 0.000 0.425 79 I N 4.484 125.173 120.570 0.199 0.000 2.710 79 I HA -0.060 4.111 4.170 0.001 0.000 0.286 79 I C 0.322 176.598 176.117 0.266 0.000 1.181 79 I CA 0.682 62.104 61.300 0.203 0.000 1.430 79 I CB 0.260 38.346 38.000 0.143 0.000 1.367 79 I HN 0.422 nan 8.210 nan 0.000 0.577 80 H N 6.336 125.439 119.070 0.056 0.000 2.595 80 H HA 0.327 4.883 4.556 0.001 0.000 0.313 80 H C -0.893 174.356 175.328 -0.132 0.000 1.023 80 H CA -0.451 55.529 56.048 -0.112 0.000 1.218 80 H CB 0.976 30.523 29.762 -0.358 0.000 1.403 80 H HN 0.604 nan 8.280 nan 0.000 0.477 81 H N 4.806 123.841 119.070 -0.058 0.000 3.162 81 H HA 0.162 4.718 4.556 0.001 0.000 0.309 81 H C -1.677 173.791 175.328 0.234 0.000 1.156 81 H CA -0.714 55.345 56.048 0.018 0.000 1.586 81 H CB 0.678 30.505 29.762 0.107 0.000 1.740 81 H HN 0.653 nan 8.280 nan 0.000 0.525 82 Y N 1.599 122.044 120.300 0.241 0.000 2.592 82 Y HA 0.715 5.266 4.550 0.001 0.000 0.334 82 Y C -0.564 175.088 175.900 -0.414 0.000 1.136 82 Y CA -0.665 57.441 58.100 0.011 0.000 1.042 82 Y CB 1.119 39.624 38.460 0.076 0.000 1.325 82 Y HN 0.586 nan 8.280 nan 0.000 0.457 83 G N 0.768 109.094 108.800 -0.791 0.000 2.548 83 G HA2 0.434 4.395 3.960 0.001 0.000 0.301 83 G HA3 0.434 4.395 3.960 0.001 0.000 0.301 83 G C -1.898 172.617 174.900 -0.642 0.000 1.349 83 G CA -1.533 42.932 45.100 -1.058 0.000 0.792 83 G HN 0.852 nan 8.290 nan 0.000 0.481 84 R N 0.365 120.726 120.500 -0.230 0.000 2.583 84 R HA 0.029 4.370 4.340 0.001 0.000 0.274 84 R C -0.080 176.180 176.300 -0.067 0.000 0.998 84 R CA -0.273 55.828 56.100 0.002 0.000 1.081 84 R CB 0.024 30.395 30.300 0.119 0.000 0.940 84 R HN 0.632 nan 8.270 nan 0.000 0.413 85 H N 5.830 124.816 119.070 -0.140 0.000 2.803 85 H HA 0.051 4.608 4.556 0.001 0.000 0.330 85 H C -1.737 173.599 175.328 0.013 0.000 1.057 85 H CA -1.530 54.470 56.048 -0.080 0.000 1.458 85 H CB 1.605 31.284 29.762 -0.138 0.000 1.470 85 H HN 0.530 nan 8.280 nan 0.000 0.560 86 P HA -0.125 nan 4.420 nan 0.000 0.218 86 P C 0.913 178.232 177.300 0.032 0.000 1.146 86 P CA 1.947 64.998 63.100 -0.083 0.000 0.813 86 P CB 0.190 31.797 31.700 -0.154 0.000 0.778 87 E N -1.163 119.132 120.200 0.160 0.000 2.479 87 E HA 0.442 4.792 4.350 0.001 0.000 0.193 87 E C 0.885 177.571 176.600 0.143 0.000 1.049 87 E CA 0.375 56.880 56.400 0.176 0.000 0.870 87 E CB -0.377 29.453 29.700 0.217 0.000 0.944 87 E HN 0.348 nan 8.360 nan 0.000 0.492 88 A N -0.278 122.636 122.820 0.156 0.000 2.340 88 A HA 0.684 5.004 4.320 0.001 0.000 0.331 88 A C 0.828 178.474 177.584 0.103 0.000 1.140 88 A CA -0.514 51.588 52.037 0.108 0.000 0.801 88 A CB 1.064 20.131 19.000 0.111 0.000 1.234 88 A HN 0.199 nan 8.150 nan 0.000 0.469 89 R N 0.048 120.599 120.500 0.084 0.000 2.240 89 R HA 0.064 4.405 4.340 0.001 0.000 0.203 89 R C 0.110 176.480 176.300 0.116 0.000 1.011 89 R CA 1.275 57.426 56.100 0.085 0.000 1.007 89 R CB 0.196 30.530 30.300 0.058 0.000 0.911 89 R HN 0.899 nan 8.270 nan 0.000 0.468 90 E N -1.514 118.773 120.200 0.146 0.000 2.437 90 E HA 0.142 4.493 4.350 0.001 0.000 0.280 90 E C -1.669 175.143 176.600 0.352 0.000 1.044 90 E CA -0.918 55.621 56.400 0.231 0.000 0.826 90 E CB 1.048 30.855 29.700 0.178 0.000 1.358 90 E HN -0.017 nan 8.360 nan 0.000 0.459 91 W N 2.282 123.713 121.300 0.217 0.000 2.527 91 W HA 0.406 5.067 4.660 0.002 0.000 0.293 91 W C -2.331 174.403 176.519 0.358 0.000 1.036 91 W CA -0.939 56.537 57.345 0.219 0.000 1.233 91 W CB 0.498 30.036 29.460 0.130 0.000 1.116 91 W HN 0.436 nan 8.180 nan 0.000 0.335 92 Y N 6.235 126.493 120.300 -0.070 0.000 2.327 92 Y HA 0.365 4.916 4.550 0.001 0.000 0.336 92 Y C 0.892 176.583 175.900 -0.348 0.000 1.035 92 Y CA -0.472 57.486 58.100 -0.237 0.000 1.165 92 Y CB 0.628 39.025 38.460 -0.105 0.000 1.181 92 Y HN 0.384 nan 8.280 nan 0.000 0.494 93 H N 1.584 120.384 119.070 -0.449 0.000 2.806 93 H HA 0.511 5.068 4.556 0.002 0.000 0.367 93 H C -1.426 173.803 175.328 -0.165 0.000 1.136 93 H CA -1.121 54.683 56.048 -0.407 0.000 1.178 93 H CB 1.441 30.730 29.762 -0.789 0.000 1.718 93 H HN 0.598 nan 8.280 nan 0.000 0.540 94 Q N 2.108 121.868 119.800 -0.067 0.000 2.214 94 Q HA 0.355 4.695 4.340 0.001 0.000 0.251 94 Q C -0.705 175.421 176.000 0.210 0.000 0.936 94 Q CA -0.735 55.034 55.803 -0.056 0.000 0.894 94 Q CB 2.158 30.865 28.738 -0.052 0.000 1.252 94 Q HN 0.728 nan 8.270 nan 0.000 0.448 95 W N 0.094 121.585 121.300 0.319 0.000 3.137 95 W HA 0.696 5.357 4.660 0.001 0.000 0.324 95 W C -2.069 174.698 176.519 0.414 0.000 1.253 95 W CA -0.971 56.631 57.345 0.429 0.000 1.183 95 W CB 0.443 30.087 29.460 0.305 0.000 1.424 95 W HN 0.456 nan 8.180 nan 0.000 0.566 96 V N 2.878 123.202 119.914 0.683 0.000 2.612 96 V HA 0.413 4.534 4.120 0.001 0.000 0.301 96 V C -1.829 174.728 176.094 0.772 0.000 1.059 96 V CA -0.673 61.938 62.300 0.518 0.000 0.886 96 V CB 1.860 33.777 31.823 0.157 0.000 1.007 96 V HN 0.533 nan 8.190 nan 0.000 0.426 97 Y N 8.972 129.675 120.300 0.671 0.000 2.320 97 Y HA 0.787 5.338 4.550 0.001 0.000 0.334 97 Y C -0.738 175.513 175.900 0.586 0.000 1.055 97 Y CA -0.758 57.655 58.100 0.523 0.000 1.143 97 Y CB 1.264 39.977 38.460 0.422 0.000 1.193 97 Y HN 0.708 nan 8.280 nan 0.000 0.477 98 F N 3.969 123.701 119.950 -0.362 0.000 2.713 98 F HA 0.712 5.240 4.527 0.001 0.000 0.311 98 F C -1.920 173.755 175.800 -0.209 0.000 1.141 98 F CA -1.544 56.346 58.000 -0.184 0.000 0.939 98 F CB 1.096 40.117 39.000 0.034 0.000 1.325 98 F HN 0.183 nan 8.300 nan 0.000 0.453 99 R N 2.121 122.651 120.500 0.049 0.000 2.387 99 R HA 0.538 4.879 4.340 0.001 0.000 0.314 99 R C -2.846 173.447 176.300 -0.013 0.000 0.958 99 R CA -2.227 53.860 56.100 -0.021 0.000 0.846 99 R CB 1.192 31.499 30.300 0.011 0.000 1.147 99 R HN 0.535 nan 8.270 nan 0.000 0.447 100 P HA 0.282 nan 4.420 nan 0.000 0.276 100 P C -0.468 176.314 177.300 -0.863 0.000 1.244 100 P CA -0.567 62.234 63.100 -0.497 0.000 0.801 100 P CB 1.156 32.601 31.700 -0.425 0.000 1.006 101 R N 0.392 119.791 120.500 -1.836 0.000 2.582 101 R HA 0.306 4.647 4.340 0.001 0.000 0.271 101 R C 1.664 177.423 176.300 -0.902 0.000 1.078 101 R CA -0.144 55.132 56.100 -1.373 0.000 1.127 101 R CB 0.320 29.549 30.300 -1.784 0.000 1.038 101 R HN 0.524 nan 8.270 nan 0.000 0.500 102 A N 2.554 125.117 122.820 -0.428 0.000 1.917 102 A HA -0.239 4.082 4.320 0.001 0.000 0.219 102 A C 1.660 179.230 177.584 -0.023 0.000 1.182 102 A CA 1.735 53.711 52.037 -0.102 0.000 0.633 102 A CB -0.788 18.199 19.000 -0.022 0.000 0.819 102 A HN 0.873 nan 8.150 nan 0.000 0.448 103 Y N -4.439 115.796 120.300 -0.109 0.000 2.578 103 Y HA 0.128 4.679 4.550 0.001 0.000 0.297 103 Y C 1.417 177.033 175.900 -0.474 0.000 1.176 103 Y CA -0.602 57.384 58.100 -0.190 0.000 1.315 103 Y CB -0.440 37.941 38.460 -0.131 0.000 1.031 103 Y HN 0.327 nan 8.280 nan 0.000 0.524 104 W N 0.394 121.217 121.300 -0.794 0.000 2.658 104 W HA 0.079 4.740 4.660 0.001 0.000 0.263 104 W C 1.589 177.735 176.519 -0.621 0.000 1.274 104 W CA 0.486 57.317 57.345 -0.857 0.000 1.343 104 W CB -1.061 28.068 29.460 -0.551 0.000 1.106 104 W HN 0.331 nan 8.180 nan 0.000 0.615 105 H N 0.087 119.057 119.070 -0.166 0.000 2.426 105 H HA -0.123 4.434 4.556 0.001 0.000 0.298 105 H C 2.307 177.605 175.328 -0.051 0.000 1.107 105 H CA 2.851 58.858 56.048 -0.068 0.000 1.298 105 H CB -0.612 29.130 29.762 -0.035 0.000 1.377 105 H HN 0.268 nan 8.280 nan 0.000 0.519 106 E N 0.624 120.768 120.200 -0.094 0.000 2.409 106 E HA -0.115 4.236 4.350 0.001 0.000 0.198 106 E C 0.872 177.602 176.600 0.217 0.000 1.024 106 E CA 1.092 57.499 56.400 0.012 0.000 0.861 106 E CB -0.647 29.038 29.700 -0.026 0.000 0.788 106 E HN 0.596 nan 8.360 nan 0.000 0.521 107 W N -1.062 120.324 121.300 0.142 0.000 3.132 107 W HA 0.456 5.117 4.660 0.001 0.000 0.364 107 W C 0.969 177.629 176.519 0.236 0.000 1.129 107 W CA -0.614 56.805 57.345 0.123 0.000 1.815 107 W CB -0.381 29.098 29.460 0.032 0.000 1.099 107 W HN 0.206 nan 8.180 nan 0.000 0.605 108 L N 0.486 121.905 121.223 0.326 0.000 2.857 108 L HA 0.210 4.551 4.340 0.001 0.000 0.249 108 L C 0.783 177.775 176.870 0.203 0.000 1.172 108 L CA 0.196 55.143 54.840 0.178 0.000 0.980 108 L CB -0.070 41.975 42.059 -0.023 0.000 1.299 108 L HN -0.102 nan 8.230 nan 0.000 0.535 109 N N 0.629 119.547 118.700 0.364 0.000 2.918 109 N HA 0.069 4.809 4.740 0.001 0.000 0.247 109 N C -1.180 174.587 175.510 0.428 0.000 1.117 109 N CA -0.572 52.658 53.050 0.299 0.000 1.005 109 N CB 0.437 39.050 38.487 0.210 0.000 1.297 109 N HN 0.024 nan 8.380 nan 0.000 0.513 110 W N 2.250 123.575 121.300 0.042 0.000 2.375 110 W HA 0.435 5.096 4.660 0.001 0.000 0.336 110 W C -1.981 174.550 176.519 0.020 0.000 1.160 110 W CA -2.453 54.903 57.345 0.018 0.000 1.266 110 W CB -0.590 28.875 29.460 0.010 0.000 1.195 110 W HN 0.357 nan 8.180 nan 0.000 0.599 111 P HA 0.081 nan 4.420 nan 0.000 0.269 111 P C -0.473 176.902 177.300 0.126 0.000 1.209 111 P CA 0.213 63.395 63.100 0.136 0.000 0.776 111 P CB 0.584 32.345 31.700 0.102 0.000 0.876 112 S N 1.388 117.106 115.700 0.031 0.000 2.578 112 S HA 0.418 4.889 4.470 0.001 0.000 0.301 112 S C 1.280 175.758 174.600 -0.204 0.000 1.091 112 S CA -0.801 57.360 58.200 -0.065 0.000 1.032 112 S CB 0.999 64.175 63.200 -0.040 0.000 1.064 112 S HN 0.500 nan 8.310 nan 0.000 0.508 113 I N -1.472 118.837 120.570 -0.436 0.000 2.617 113 I HA 0.261 4.432 4.170 0.001 0.000 0.256 113 I C -0.303 175.520 176.117 -0.490 0.000 1.167 113 I CA 0.424 61.293 61.300 -0.719 0.000 1.469 113 I CB -0.414 36.714 38.000 -1.453 0.000 1.098 113 I HN 0.569 nan 8.210 nan 0.000 0.436 114 F N -1.712 118.179 119.950 -0.098 0.000 2.829 114 F HA 0.746 5.274 4.527 0.001 0.000 0.319 114 F C 0.184 175.970 175.800 -0.024 0.000 1.153 114 F CA -1.545 56.435 58.000 -0.033 0.000 0.912 114 F CB -0.083 38.918 39.000 0.002 0.000 1.292 114 F HN 0.092 nan 8.300 nan 0.000 0.447 115 A N 1.166 124.160 122.820 0.290 0.000 5.264 115 A HA -0.372 3.948 4.320 0.001 0.000 0.342 115 A C 0.819 178.474 177.584 0.119 0.000 1.706 115 A CA 1.951 54.091 52.037 0.171 0.000 0.706 115 A CB -1.914 17.190 19.000 0.174 0.000 1.455 115 A HN 1.444 nan 8.150 nan 0.000 0.402 116 N N -0.640 118.118 118.700 0.097 0.000 2.433 116 N HA 0.247 4.988 4.740 0.001 0.000 0.270 116 N C -0.820 174.673 175.510 -0.030 0.000 1.354 116 N CA 0.527 53.599 53.050 0.035 0.000 0.889 116 N CB 0.280 38.783 38.487 0.027 0.000 1.285 116 N HN 0.608 nan 8.380 nan 0.000 0.503 117 T N 0.331 114.851 114.554 -0.057 0.000 2.794 117 T HA 0.256 4.607 4.350 0.001 0.000 0.304 117 T C 0.733 175.261 174.700 -0.287 0.000 0.973 117 T CA -0.424 61.513 62.100 -0.272 0.000 0.972 117 T CB 0.986 69.684 68.868 -0.283 0.000 0.952 117 T HN 0.241 nan 8.240 nan 0.000 0.509 118 G N 2.148 110.809 108.800 -0.231 0.000 2.544 118 G HA2 0.486 4.447 3.960 0.001 0.000 0.242 118 G HA3 0.486 4.447 3.960 0.001 0.000 0.242 118 G C -1.040 173.944 174.900 0.141 0.000 1.247 118 G CA -0.295 44.809 45.100 0.007 0.000 0.840 118 G HN 0.611 nan 8.290 nan 0.000 0.578 119 F N 1.216 121.281 119.950 0.191 0.000 2.569 119 F HA 0.709 5.237 4.527 0.002 0.000 0.312 119 F C -1.761 174.184 175.800 0.241 0.000 1.109 119 F CA -1.565 56.507 58.000 0.120 0.000 0.919 119 F CB 2.226 41.108 39.000 -0.196 0.000 1.211 119 F HN 0.400 nan 8.300 nan 0.000 0.446 120 F N 6.757 126.213 119.950 -0.824 0.000 2.607 120 F HA 0.501 5.028 4.527 0.001 0.000 0.322 120 F C -1.595 173.639 175.800 -0.943 0.000 1.176 120 F CA -0.776 56.733 58.000 -0.819 0.000 0.977 120 F CB 1.263 39.666 39.000 -0.996 0.000 1.242 120 F HN 0.585 nan 8.300 nan 0.000 0.465 121 R N 7.288 127.029 120.500 -1.265 0.000 2.371 121 R HA 0.529 4.870 4.340 0.001 0.000 0.312 121 R C -2.824 172.791 176.300 -1.143 0.000 0.980 121 R CA -1.815 53.686 56.100 -0.999 0.000 0.867 121 R CB 1.409 31.520 30.300 -0.314 0.000 1.163 121 R HN 0.353 nan 8.270 nan 0.000 0.492 122 P HA -0.027 nan 4.420 nan 0.000 0.269 122 P C -0.950 176.150 177.300 -0.334 0.000 1.209 122 P CA -0.104 62.456 63.100 -0.900 0.000 0.776 122 P CB 0.589 31.895 31.700 -0.657 0.000 0.876 123 D N 0.416 120.744 120.400 -0.120 0.000 2.363 123 D HA 0.119 4.760 4.640 0.001 0.000 0.240 123 D C 1.532 177.868 176.300 0.059 0.000 1.236 123 D CA 0.083 54.085 54.000 0.004 0.000 0.927 123 D CB -0.209 40.640 40.800 0.083 0.000 1.150 123 D HN 0.373 nan 8.370 nan 0.000 0.458 124 E N 0.127 120.350 120.200 0.038 0.000 2.130 124 E HA -0.170 4.181 4.350 0.001 0.000 0.196 124 E C 2.107 178.738 176.600 0.052 0.000 0.998 124 E CA 2.289 58.709 56.400 0.033 0.000 0.806 124 E CB -1.094 28.616 29.700 0.016 0.000 0.738 124 E HN 0.675 nan 8.360 nan 0.000 0.459 125 A N -0.195 122.663 122.820 0.063 0.000 1.929 125 A HA -0.020 4.301 4.320 0.001 0.000 0.216 125 A C 2.130 179.702 177.584 -0.020 0.000 1.176 125 A CA 1.720 53.754 52.037 -0.005 0.000 0.628 125 A CB -0.388 18.575 19.000 -0.062 0.000 0.816 125 A HN 0.659 nan 8.150 nan 0.000 0.444 126 H N -1.132 118.012 119.070 0.123 0.000 2.525 126 H HA 0.060 4.617 4.556 0.001 0.000 0.275 126 H C 2.149 177.687 175.328 0.349 0.000 0.984 126 H CA 0.718 56.929 56.048 0.273 0.000 1.264 126 H CB 0.156 30.158 29.762 0.401 0.000 1.432 126 H HN 0.356 nan 8.280 nan 0.000 0.549 127 Q N 0.675 120.642 119.800 0.278 0.000 2.029 127 Q HA -0.150 4.191 4.340 0.001 0.000 0.209 127 Q C -0.518 175.594 176.000 0.186 0.000 0.999 127 Q CA 1.943 57.853 55.803 0.179 0.000 0.857 127 Q CB -1.495 27.280 28.738 0.063 0.000 0.926 127 Q HN 0.521 nan 8.270 nan 0.000 0.415 128 P HA -0.191 nan 4.420 nan 0.000 0.216 128 P C 1.190 178.559 177.300 0.116 0.000 1.150 128 P CA 1.887 65.047 63.100 0.101 0.000 0.837 128 P CB -0.265 31.475 31.700 0.065 0.000 0.786 129 H N -0.516 118.584 119.070 0.050 0.000 2.353 129 H HA -0.081 4.476 4.556 0.001 0.000 0.300 129 H C 1.776 177.070 175.328 -0.057 0.000 1.090 129 H CA 1.560 57.581 56.048 -0.045 0.000 1.327 129 H CB -1.010 28.672 29.762 -0.134 0.000 1.383 129 H HN -0.046 nan 8.280 nan 0.000 0.508 130 F N 0.169 120.065 119.950 -0.091 0.000 2.186 130 F HA -0.128 4.400 4.527 0.001 0.000 0.299 130 F C 2.846 178.642 175.800 -0.006 0.000 1.090 130 F CA 1.340 59.289 58.000 -0.085 0.000 1.307 130 F CB -0.402 38.643 39.000 0.075 0.000 1.019 130 F HN 0.147 nan 8.300 nan 0.000 0.489 131 S N -0.427 115.379 115.700 0.176 0.000 2.356 131 S HA -0.246 4.225 4.470 0.001 0.000 0.223 131 S C 1.700 176.350 174.600 0.084 0.000 1.032 131 S CA 1.613 59.886 58.200 0.121 0.000 1.005 131 S CB -0.501 62.742 63.200 0.072 0.000 0.867 131 S HN 0.430 nan 8.310 nan 0.000 0.449 132 D N 1.102 121.510 120.400 0.013 0.000 2.104 132 D HA -0.091 4.550 4.640 0.001 0.000 0.194 132 D C 1.923 178.191 176.300 -0.052 0.000 0.994 132 D CA 0.930 54.917 54.000 -0.021 0.000 0.830 132 D CB -0.201 40.578 40.800 -0.035 0.000 0.959 132 D HN 0.212 nan 8.370 nan 0.000 0.452 133 L N -0.638 120.489 121.223 -0.160 0.000 2.046 133 L HA -0.157 4.184 4.340 0.001 0.000 0.208 133 L C 2.122 178.957 176.870 -0.058 0.000 1.077 133 L CA 0.953 55.685 54.840 -0.180 0.000 0.747 133 L CB -0.339 41.499 42.059 -0.367 0.000 0.896 133 L HN 0.172 nan 8.230 nan 0.000 0.432 134 F N 0.358 120.272 119.950 -0.060 0.000 2.134 134 F HA -0.152 4.376 4.527 0.001 0.000 0.299 134 F C 2.300 178.075 175.800 -0.042 0.000 1.097 134 F CA 1.553 59.542 58.000 -0.019 0.000 1.264 134 F CB -0.675 38.345 39.000 0.032 0.000 1.001 134 F HN 0.048 nan 8.300 nan 0.000 0.479 135 G N -0.991 107.919 108.800 0.184 0.000 2.442 135 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 135 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 135 G C 1.505 176.415 174.900 0.017 0.000 1.141 135 G CA 0.731 45.885 45.100 0.089 0.000 0.763 135 G HN 0.396 nan 8.290 nan 0.000 0.554 136 Q N -0.301 119.490 119.800 -0.015 0.000 2.119 136 Q HA 0.020 4.361 4.340 0.001 0.000 0.201 136 Q C 2.606 178.565 176.000 -0.069 0.000 0.972 136 Q CA 0.791 56.569 55.803 -0.043 0.000 0.847 136 Q CB -0.170 28.534 28.738 -0.056 0.000 0.903 136 Q HN 0.544 nan 8.270 nan 0.000 0.433 137 I N 0.597 121.096 120.570 -0.117 0.000 2.179 137 I HA -0.282 3.888 4.170 0.001 0.000 0.242 137 I C 1.996 178.039 176.117 -0.124 0.000 1.088 137 I CA 0.823 62.020 61.300 -0.170 0.000 1.357 137 I CB -0.332 37.455 38.000 -0.356 0.000 1.051 137 I HN 0.223 nan 8.210 nan 0.000 0.409 138 I N 0.951 121.463 120.570 -0.097 0.000 2.226 138 I HA -0.277 3.894 4.170 0.001 0.000 0.245 138 I C 2.108 178.178 176.117 -0.078 0.000 1.100 138 I CA 1.799 63.038 61.300 -0.102 0.000 1.374 138 I CB -1.850 36.102 38.000 -0.080 0.000 1.057 138 I HN 0.354 nan 8.210 nan 0.000 0.413 139 N N 0.886 119.556 118.700 -0.050 0.000 2.084 139 N HA -0.138 4.603 4.740 0.001 0.000 0.190 139 N C 1.990 177.484 175.510 -0.027 0.000 1.030 139 N CA 1.484 54.514 53.050 -0.034 0.000 0.849 139 N CB -0.149 38.325 38.487 -0.022 0.000 1.012 139 N HN 0.375 nan 8.380 nan 0.000 0.423 140 A N 0.784 123.587 122.820 -0.029 0.000 1.877 140 A HA -0.033 4.288 4.320 0.001 0.000 0.216 140 A C 2.362 179.941 177.584 -0.008 0.000 1.186 140 A CA 1.808 53.837 52.037 -0.013 0.000 0.620 140 A CB -1.337 17.653 19.000 -0.016 0.000 0.822 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 G N -1.075 107.710 108.800 -0.024 0.000 2.462 141 G HA2 -0.198 3.763 3.960 0.001 0.000 0.220 141 G HA3 -0.198 3.763 3.960 0.001 0.000 0.220 141 G C 1.504 176.402 174.900 -0.003 0.000 1.121 141 G CA 0.973 46.068 45.100 -0.007 0.000 0.758 141 G HN 0.657 nan 8.290 nan 0.000 0.559 142 Q N 0.083 119.869 119.800 -0.023 0.000 2.392 142 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 142 Q C 1.588 177.589 176.000 0.001 0.000 0.917 142 Q CA -0.074 55.720 55.803 -0.015 0.000 0.939 142 Q CB 0.582 29.297 28.738 -0.038 0.000 1.063 142 Q HN 0.372 nan 8.270 nan 0.000 0.516 143 G N 0.941 109.743 108.800 0.003 0.000 2.667 143 G HA2 0.319 4.280 3.960 0.001 0.000 0.250 143 G HA3 0.319 4.280 3.960 0.001 0.000 0.250 143 G C -0.313 174.596 174.900 0.015 0.000 1.212 143 G CA 0.048 45.155 45.100 0.011 0.000 0.874 143 G HN 0.271 nan 8.290 nan 0.000 0.561 144 E N -1.637 118.574 120.200 0.017 0.000 2.250 144 E HA 0.751 5.102 4.350 0.001 0.000 0.269 144 E C 0.491 177.100 176.600 0.015 0.000 1.018 144 E CA -0.130 56.279 56.400 0.014 0.000 0.873 144 E CB 1.219 30.928 29.700 0.015 0.000 1.134 144 E HN 2.425 nan 8.360 nan 0.000 0.403 145 G N -1.961 106.836 108.800 -0.005 0.000 2.423 145 G HA2 0.436 4.396 3.960 0.001 0.000 0.684 145 G HA3 0.436 4.396 3.960 0.001 0.000 0.684 145 G C 0.530 175.364 174.900 -0.109 0.000 1.309 145 G CA 0.522 45.611 45.100 -0.017 0.000 0.950 145 G HN 1.476 nan 8.290 nan 0.000 0.587 146 R N -1.282 119.064 120.500 -0.256 0.000 2.313 146 R HA 0.438 4.779 4.340 0.001 0.000 0.199 146 R C 1.489 177.324 176.300 -0.774 0.000 0.958 146 R CA 2.112 57.895 56.100 -0.529 0.000 1.047 146 R CB -0.569 29.325 30.300 -0.677 0.000 0.955 146 R HN 0.905 nan 8.270 nan 0.000 0.481 147 Y N -0.786 119.511 120.300 -0.004 0.000 2.527 147 Y HA 0.095 4.645 4.550 0.001 0.000 0.247 147 Y C 2.514 178.413 175.900 -0.002 0.000 1.138 147 Y CA -0.045 58.054 58.100 -0.002 0.000 1.228 147 Y CB 0.489 38.951 38.460 0.002 0.000 1.252 147 Y HN 0.304 nan 8.280 nan 0.000 0.531 148 S N 0.230 115.965 115.700 0.058 0.000 2.368 148 S HA -0.284 4.187 4.470 0.001 0.000 0.225 148 S C 1.852 176.473 174.600 0.034 0.000 1.030 148 S CA 1.704 59.931 58.200 0.045 0.000 0.999 148 S CB -0.318 62.895 63.200 0.021 0.000 0.844 148 S HN 0.594 nan 8.310 nan 0.000 0.459 149 E N 1.230 121.436 120.200 0.011 0.000 2.072 149 E HA -0.047 4.304 4.350 0.001 0.000 0.191 149 E C 2.070 178.694 176.600 0.041 0.000 0.985 149 E CA 0.982 57.392 56.400 0.017 0.000 0.801 149 E CB -0.334 29.348 29.700 -0.030 0.000 0.750 149 E HN 0.597 nan 8.360 nan 0.000 0.452 150 L N 0.769 122.024 121.223 0.054 0.000 2.083 150 L HA -0.165 4.176 4.340 0.001 0.000 0.209 150 L C 2.638 179.564 176.870 0.094 0.000 1.083 150 L CA 0.760 55.653 54.840 0.088 0.000 0.752 150 L CB -0.353 41.791 42.059 0.141 0.000 0.899 150 L HN 0.331 nan 8.230 nan 0.000 0.433 151 L N -0.419 120.857 121.223 0.089 0.000 2.017 151 L HA -0.214 4.127 4.340 0.001 0.000 0.208 151 L C 2.766 179.655 176.870 0.031 0.000 1.073 151 L CA 1.557 56.433 54.840 0.061 0.000 0.745 151 L CB -0.398 41.694 42.059 0.055 0.000 0.894 151 L HN 0.283 nan 8.230 nan 0.000 0.432 152 A N 0.047 122.880 122.820 0.022 0.000 1.933 152 A HA -0.217 4.104 4.320 0.001 0.000 0.218 152 A C 2.043 179.623 177.584 -0.007 0.000 1.175 152 A CA 1.398 53.426 52.037 -0.014 0.000 0.628 152 A CB -0.522 18.475 19.000 -0.005 0.000 0.814 152 A HN 0.402 nan 8.150 nan 0.000 0.444 153 I N 0.337 120.945 120.570 0.064 0.000 2.226 153 I HA -0.221 3.950 4.170 0.001 0.000 0.245 153 I C 2.279 178.519 176.117 0.205 0.000 1.100 153 I CA 2.003 63.405 61.300 0.170 0.000 1.374 153 I CB -1.498 36.593 38.000 0.151 0.000 1.057 153 I HN 0.539 nan 8.210 nan 0.000 0.413 154 N N 1.359 120.135 118.700 0.126 0.000 2.084 154 N HA -0.164 4.577 4.740 0.001 0.000 0.190 154 N C 1.900 177.411 175.510 0.001 0.000 1.030 154 N CA 1.283 54.395 53.050 0.103 0.000 0.849 154 N CB -0.197 38.337 38.487 0.077 0.000 1.012 154 N HN 0.245 nan 8.380 nan 0.000 0.423 155 L N -0.286 120.909 121.223 -0.048 0.000 2.141 155 L HA -0.084 4.257 4.340 0.001 0.000 0.209 155 L C 2.143 178.890 176.870 -0.205 0.000 1.094 155 L CA 0.336 55.107 54.840 -0.116 0.000 0.763 155 L CB -0.429 41.560 42.059 -0.116 0.000 0.908 155 L HN 0.308 nan 8.230 nan 0.000 0.437 156 L N 0.231 121.304 121.223 -0.249 0.000 2.027 156 L HA -0.203 4.138 4.340 0.001 0.000 0.206 156 L C 2.458 178.985 176.870 -0.571 0.000 1.074 156 L CA 1.814 56.397 54.840 -0.428 0.000 0.745 156 L CB -0.665 41.111 42.059 -0.472 0.000 0.898 156 L HN 0.283 nan 8.230 nan 0.000 0.433 157 E N -1.069 118.783 120.200 -0.580 0.000 2.118 157 E HA -0.313 4.038 4.350 0.001 0.000 0.195 157 E C 2.169 178.550 176.600 -0.365 0.000 0.992 157 E CA 1.447 57.441 56.400 -0.676 0.000 0.804 157 E CB -0.168 29.436 29.700 -0.158 0.000 0.741 157 E HN 0.686 nan 8.360 nan 0.000 0.458 158 Q N 0.457 120.119 119.800 -0.230 0.000 2.061 158 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 158 Q C 2.451 178.337 176.000 -0.189 0.000 0.984 158 Q CA 1.513 57.208 55.803 -0.181 0.000 0.846 158 Q CB -0.148 28.514 28.738 -0.127 0.000 0.902 158 Q HN 0.425 nan 8.270 nan 0.000 0.421 159 L N 0.385 121.496 121.223 -0.185 0.000 2.042 159 L HA -0.220 4.121 4.340 0.001 0.000 0.210 159 L C 2.251 179.116 176.870 -0.008 0.000 1.076 159 L CA 1.131 55.939 54.840 -0.053 0.000 0.749 159 L CB -0.198 41.845 42.059 -0.028 0.000 0.893 159 L HN 0.319 nan 8.230 nan 0.000 0.432 160 L N -0.822 120.306 121.223 -0.157 0.000 2.042 160 L HA -0.280 4.061 4.340 0.001 0.000 0.210 160 L C 2.512 179.214 176.870 -0.281 0.000 1.076 160 L CA 1.407 56.166 54.840 -0.136 0.000 0.749 160 L CB -0.585 41.362 42.059 -0.187 0.000 0.893 160 L HN 0.341 nan 8.230 nan 0.000 0.432 161 L N -0.930 120.044 121.223 -0.415 0.000 2.056 161 L HA -0.150 4.191 4.340 0.001 0.000 0.207 161 L C 2.909 179.600 176.870 -0.298 0.000 1.078 161 L CA 0.861 55.384 54.840 -0.529 0.000 0.749 161 L CB -0.491 41.262 42.059 -0.511 0.000 0.901 161 L HN 0.226 nan 8.230 nan 0.000 0.433 162 R N -0.086 120.323 120.500 -0.150 0.000 2.120 162 R HA -0.148 4.193 4.340 0.001 0.000 0.234 162 R C 2.237 178.616 176.300 0.132 0.000 1.123 162 R CA 1.076 57.164 56.100 -0.019 0.000 0.975 162 R CB -0.541 29.712 30.300 -0.077 0.000 0.866 162 R HN 0.398 nan 8.270 nan 0.000 0.446 163 R N 0.279 120.801 120.500 0.036 0.000 2.066 163 R HA -0.054 4.287 4.340 0.001 0.000 0.232 163 R C 2.120 178.160 176.300 -0.434 0.000 1.131 163 R CA 1.170 57.029 56.100 -0.401 0.000 0.955 163 R CB -0.047 29.692 30.300 -0.935 0.000 0.851 163 R HN -0.009 nan 8.270 nan 0.000 0.432 164 M N 0.952 120.334 119.600 -0.364 0.000 2.106 164 M HA -0.189 4.292 4.480 0.001 0.000 0.259 164 M C 2.077 178.241 176.300 -0.227 0.000 1.068 164 M CA 1.691 56.806 55.300 -0.310 0.000 1.100 164 M CB -1.029 31.341 32.600 -0.383 0.000 1.351 164 M HN 0.333 nan 8.290 nan 0.000 0.404 165 E N -0.091 119.992 120.200 -0.194 0.000 2.107 165 E HA -0.082 4.269 4.350 0.001 0.000 0.191 165 E C 1.918 178.469 176.600 -0.083 0.000 0.982 165 E CA 1.085 57.412 56.400 -0.121 0.000 0.809 165 E CB 0.100 29.739 29.700 -0.101 0.000 0.756 165 E HN 0.437 nan 8.360 nan 0.000 0.459 166 A N 1.341 124.106 122.820 -0.092 0.000 2.066 166 A HA 0.047 4.367 4.320 0.001 0.000 0.218 166 A C 1.477 178.968 177.584 -0.155 0.000 1.157 166 A CA 0.707 52.656 52.037 -0.147 0.000 0.670 166 A CB -0.586 18.280 19.000 -0.224 0.000 0.804 166 A HN 0.465 nan 8.150 nan 0.000 0.453 167 I N 0.000 120.468 120.570 -0.171 0.000 2.984 167 I HA 0.000 4.171 4.170 0.001 0.000 0.288 167 I CA 0.000 61.219 61.300 -0.135 0.000 1.566 167 I CB 0.000 37.884 38.000 -0.194 0.000 1.214 167 I HN 0.000 nan 8.210 nan 0.000 0.494