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 1xja_1_C DATA FIRST_RESID 7 DATA SEQUENCE DPLLPGYSFN AHLVAGLTPI EANGVLDFFI DRPLGMKGYI LNLTIRGQGV DATA SEQUENCE VKNQGREFVC RPGDILLFPP GEIHHYGRHP EAREWYHQWV YFRPRAYWHE DATA SEQUENCE WLNWPSIFAN TGFFRPDEAH QPHFSDLFGQ IINAGQGEGR YSELLAINLL DATA SEQUENCE EQLLLRRMEA INESLHPPM 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 0.000 176.279 176.300 -0.036 0.000 2.045 7 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 7 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 8 P HA 0.249 nan 4.420 nan 0.000 0.276 8 P C -0.172 177.157 177.300 0.047 0.000 1.230 8 P CA -0.053 63.062 63.100 0.025 0.000 0.776 8 P CB 0.988 32.719 31.700 0.052 0.000 0.888 9 L N 4.046 125.305 121.223 0.060 0.000 2.416 9 L HA 0.052 4.392 4.340 0.000 0.000 0.272 9 L C 0.926 177.949 176.870 0.254 0.000 1.161 9 L CA -0.610 54.298 54.840 0.114 0.000 0.845 9 L CB -0.083 41.989 42.059 0.021 0.000 1.119 9 L HN 0.307 nan 8.230 nan 0.000 0.464 10 L N 6.008 127.411 121.223 0.301 0.000 3.826 10 L HA -0.192 4.148 4.340 0.000 0.000 0.566 10 L C -1.224 175.767 176.870 0.202 0.000 1.217 10 L CA 0.034 55.010 54.840 0.226 0.000 0.823 10 L CB -0.934 41.269 42.059 0.240 0.000 1.381 10 L HN 0.547 nan 8.230 nan 0.000 0.825 11 P HA -0.237 nan 4.420 nan 0.000 0.220 11 P C 1.442 178.810 177.300 0.114 0.000 1.155 11 P CA 2.215 65.378 63.100 0.106 0.000 0.880 11 P CB 0.037 31.776 31.700 0.066 0.000 0.790 12 G N -2.876 105.997 108.800 0.123 0.000 2.712 12 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 12 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 12 G C 1.384 176.393 174.900 0.182 0.000 1.142 12 G CA 0.010 45.182 45.100 0.120 0.000 0.789 12 G HN 0.219 nan 8.290 nan 0.000 0.535 13 Y N 1.023 121.374 120.300 0.084 0.000 2.159 13 Y HA 0.342 4.893 4.550 0.000 0.000 0.285 13 Y C 1.640 177.601 175.900 0.103 0.000 1.106 13 Y CA 1.020 59.188 58.100 0.113 0.000 1.095 13 Y CB -0.001 38.565 38.460 0.176 0.000 1.015 13 Y HN 0.169 nan 8.280 nan 0.000 0.491 14 S N -2.584 113.229 115.700 0.188 0.000 2.811 14 S HA 0.476 4.947 4.470 0.000 0.000 0.311 14 S C 0.320 174.977 174.600 0.095 0.000 1.152 14 S CA -0.092 58.144 58.200 0.060 0.000 0.864 14 S CB 0.225 63.488 63.200 0.105 0.000 1.226 14 S HN 0.344 nan 8.310 nan 0.000 0.541 15 F N 0.514 120.500 119.950 0.061 0.000 2.746 15 F HA 0.397 4.924 4.527 0.000 0.000 0.297 15 F C 0.763 176.605 175.800 0.069 0.000 1.113 15 F CA -0.456 57.577 58.000 0.055 0.000 1.367 15 F CB -1.058 37.960 39.000 0.029 0.000 1.111 15 F HN 0.612 nan 8.300 nan 0.000 0.590 16 N N 0.865 119.621 118.700 0.094 0.000 2.407 16 N HA 0.352 5.092 4.740 0.000 0.000 0.250 16 N C 1.165 176.726 175.510 0.085 0.000 1.236 16 N CA 0.688 53.804 53.050 0.110 0.000 0.879 16 N CB 1.502 40.075 38.487 0.144 0.000 1.088 16 N HN 0.355 nan 8.380 nan 0.000 0.450 17 A N 2.035 124.891 122.820 0.059 0.000 2.085 17 A HA 0.079 4.399 4.320 0.000 0.000 0.208 17 A C 0.993 178.397 177.584 -0.301 0.000 1.191 17 A CA 0.534 52.502 52.037 -0.115 0.000 0.799 17 A CB -0.116 18.775 19.000 -0.182 0.000 0.877 17 A HN 0.738 nan 8.150 nan 0.000 0.473 18 H N -1.652 117.434 119.070 0.027 0.000 2.460 18 H HA 0.522 5.078 4.556 0.000 0.000 0.297 18 H C 0.055 175.432 175.328 0.081 0.000 1.023 18 H CA 0.637 56.700 56.048 0.024 0.000 1.321 18 H CB 0.609 30.375 29.762 0.007 0.000 1.455 18 H HN 0.296 nan 8.280 nan 0.000 0.539 19 L N 0.938 122.298 121.223 0.228 0.000 2.470 19 L HA 0.577 4.917 4.340 0.000 0.000 0.268 19 L C -1.714 175.294 176.870 0.230 0.000 0.964 19 L CA -0.759 54.224 54.840 0.238 0.000 0.839 19 L CB 2.013 44.204 42.059 0.220 0.000 1.276 19 L HN -0.108 nan 8.230 nan 0.000 0.403 20 V N 3.960 124.058 119.914 0.307 0.000 2.735 20 V HA 0.975 5.095 4.120 0.000 0.000 0.310 20 V C -0.284 175.978 176.094 0.280 0.000 1.061 20 V CA -0.018 62.503 62.300 0.368 0.000 0.913 20 V CB 1.921 34.069 31.823 0.542 0.000 1.005 20 V HN 0.930 nan 8.190 nan 0.000 0.428 21 A N 2.815 125.652 122.820 0.028 0.000 2.569 21 A HA 1.070 5.390 4.320 0.000 0.000 0.290 21 A C -0.242 176.817 177.584 -0.874 0.000 1.136 21 A CA -0.056 51.692 52.037 -0.483 0.000 0.710 21 A CB 2.139 20.979 19.000 -0.266 0.000 1.303 21 A HN 1.613 nan 8.150 nan 0.000 0.413 22 G N -1.437 106.492 108.800 -1.452 0.000 2.488 22 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 22 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 22 G C -2.329 172.081 174.900 -0.817 0.000 1.339 22 G CA -0.121 44.395 45.100 -0.973 0.000 0.803 22 G HN 1.749 nan 8.290 nan 0.000 0.482 23 L N -0.085 120.963 121.223 -0.292 0.000 2.410 23 L HA 0.845 5.185 4.340 0.000 0.000 0.270 23 L C -0.541 176.250 176.870 -0.132 0.000 0.983 23 L CA -0.283 54.436 54.840 -0.202 0.000 0.822 23 L CB 2.469 44.434 42.059 -0.157 0.000 1.285 23 L HN 0.495 nan 8.230 nan 0.000 0.409 24 T N 6.239 120.583 114.554 -0.350 0.000 2.977 24 T HA 0.441 4.791 4.350 0.000 0.000 0.346 24 T C -2.745 171.543 174.700 -0.688 0.000 1.140 24 T CA -0.810 60.997 62.100 -0.489 0.000 1.040 24 T CB 0.951 69.420 68.868 -0.666 0.000 1.046 24 T HN 0.453 nan 8.240 nan 0.000 0.494 25 P HA 0.390 nan 4.420 nan 0.000 0.258 25 P C -0.390 176.571 177.300 -0.564 0.000 1.647 25 P CA -0.413 62.073 63.100 -1.023 0.000 1.099 25 P CB 0.116 31.140 31.700 -1.127 0.000 1.604 26 I N 2.719 123.118 120.570 -0.285 0.000 2.441 26 I HA 0.209 4.379 4.170 0.000 0.000 0.287 26 I C 0.801 177.010 176.117 0.154 0.000 1.049 26 I CA -0.001 61.286 61.300 -0.021 0.000 1.381 26 I CB 0.753 38.807 38.000 0.090 0.000 1.409 26 I HN 0.175 nan 8.210 nan 0.000 0.523 27 E N 4.688 124.966 120.200 0.130 0.000 2.234 27 E HA 0.516 4.866 4.350 0.000 0.000 0.266 27 E C -0.575 176.105 176.600 0.135 0.000 0.877 27 E CA -0.925 55.580 56.400 0.175 0.000 0.758 27 E CB 2.040 31.837 29.700 0.163 0.000 1.170 27 E HN 0.729 nan 8.360 nan 0.000 0.415 28 A N 3.436 126.337 122.820 0.135 0.000 2.598 28 A HA -0.097 4.224 4.320 0.000 0.000 0.239 28 A C 0.307 177.954 177.584 0.104 0.000 1.032 28 A CA 0.940 53.047 52.037 0.116 0.000 0.760 28 A CB -0.570 18.491 19.000 0.102 0.000 0.946 28 A HN 1.050 nan 8.150 nan 0.000 0.512 29 N N -0.091 118.674 118.700 0.108 0.000 2.741 29 N HA -0.188 4.552 4.740 0.000 0.000 0.250 29 N C 0.484 176.055 175.510 0.101 0.000 1.115 29 N CA 0.441 53.551 53.050 0.101 0.000 0.724 29 N CB -1.308 37.227 38.487 0.081 0.000 1.090 29 N HN 1.087 nan 8.380 nan 0.000 0.558 30 G N -0.689 108.178 108.800 0.112 0.000 2.613 30 G HA2 0.506 4.466 3.960 0.000 0.000 0.303 30 G HA3 0.506 4.466 3.960 0.000 0.000 0.303 30 G C 1.056 176.036 174.900 0.133 0.000 1.312 30 G CA -0.335 44.828 45.100 0.105 0.000 1.036 30 G HN 0.024 nan 8.290 nan 0.000 0.513 31 V N -0.110 119.878 119.914 0.123 0.000 2.490 31 V HA -0.108 4.012 4.120 0.000 0.000 0.250 31 V C 2.254 178.518 176.094 0.283 0.000 1.061 31 V CA 1.393 63.789 62.300 0.160 0.000 1.064 31 V CB -0.717 31.177 31.823 0.119 0.000 0.670 31 V HN 0.467 nan 8.190 nan 0.000 0.461 32 L N -0.310 121.033 121.223 0.199 0.000 2.628 32 L HA 0.265 4.605 4.340 0.000 0.000 0.229 32 L C 0.716 177.527 176.870 -0.098 0.000 1.137 32 L CA 0.043 54.947 54.840 0.107 0.000 0.909 32 L CB -0.174 41.858 42.059 -0.045 0.000 1.137 32 L HN 0.177 nan 8.230 nan 0.000 0.470 33 D N 1.756 122.235 120.400 0.132 0.000 2.608 33 D HA 0.173 4.813 4.640 0.000 0.000 0.224 33 D C -0.423 176.021 176.300 0.239 0.000 1.123 33 D CA 0.012 54.078 54.000 0.110 0.000 1.030 33 D CB -0.302 40.586 40.800 0.147 0.000 1.093 33 D HN 0.157 nan 8.370 nan 0.000 0.497 34 F N -0.898 119.135 119.950 0.138 0.000 2.685 34 F HA 0.610 5.137 4.527 0.000 0.000 0.315 34 F C -1.325 174.595 175.800 0.201 0.000 1.126 34 F CA -1.712 56.412 58.000 0.207 0.000 0.950 34 F CB 0.621 39.714 39.000 0.155 0.000 1.360 34 F HN -0.267 nan 8.300 nan 0.000 0.469 35 F N 2.410 122.531 119.950 0.286 0.000 2.408 35 F HA 0.511 5.038 4.527 0.000 0.000 0.344 35 F C 0.208 176.177 175.800 0.282 0.000 1.112 35 F CA -0.975 57.147 58.000 0.204 0.000 1.096 35 F CB 1.545 40.655 39.000 0.183 0.000 1.129 35 F HN 0.557 nan 8.300 nan 0.000 0.486 36 I N 3.766 124.474 120.570 0.229 0.000 2.396 36 I HA 0.260 4.431 4.170 0.000 0.000 0.292 36 I C -0.800 175.337 176.117 0.034 0.000 0.999 36 I CA -0.095 61.292 61.300 0.145 0.000 1.310 36 I CB 0.724 38.718 38.000 -0.010 0.000 1.404 36 I HN 0.470 nan 8.210 nan 0.000 0.496 37 D N 7.524 127.909 120.400 -0.025 0.000 2.542 37 D HA 0.328 4.968 4.640 0.000 0.000 0.252 37 D C -1.023 175.169 176.300 -0.179 0.000 1.222 37 D CA -0.542 53.353 54.000 -0.174 0.000 0.895 37 D CB 1.198 41.816 40.800 -0.303 0.000 1.207 37 D HN 0.545 nan 8.370 nan 0.000 0.558 38 R N 4.871 125.260 120.500 -0.186 0.000 2.505 38 R HA 0.256 4.596 4.340 0.000 0.000 0.284 38 R C -1.469 174.742 176.300 -0.149 0.000 1.324 38 R CA -1.382 54.597 56.100 -0.201 0.000 1.432 38 R CB 1.631 31.726 30.300 -0.342 0.000 1.107 38 R HN 0.286 nan 8.270 nan 0.000 0.587 39 P HA -0.218 nan 4.420 nan 0.000 0.216 39 P C 0.629 177.889 177.300 -0.068 0.000 1.157 39 P CA 1.409 64.453 63.100 -0.094 0.000 0.880 39 P CB 0.350 31.992 31.700 -0.097 0.000 0.791 40 L N -1.304 119.867 121.223 -0.086 0.000 2.728 40 L HA 0.276 4.616 4.340 0.000 0.000 0.235 40 L C 1.462 178.276 176.870 -0.093 0.000 1.197 40 L CA -0.053 54.744 54.840 -0.071 0.000 0.992 40 L CB -0.940 41.079 42.059 -0.068 0.000 1.263 40 L HN 0.111 nan 8.230 nan 0.000 0.484 41 G N 1.082 109.805 108.800 -0.129 0.000 2.591 41 G HA2 -0.310 3.650 3.960 0.000 0.000 0.278 41 G HA3 -0.310 3.650 3.960 0.000 0.000 0.278 41 G C -0.246 174.474 174.900 -0.298 0.000 1.293 41 G CA 0.109 45.077 45.100 -0.221 0.000 0.930 41 G HN 0.192 nan 8.290 nan 0.000 0.562 42 M N -0.573 118.873 119.600 -0.257 0.000 2.727 42 M HA 0.648 5.129 4.480 0.000 0.000 0.300 42 M C 1.597 177.896 176.300 -0.001 0.000 1.246 42 M CA -0.258 54.951 55.300 -0.151 0.000 0.835 42 M CB 1.837 34.308 32.600 -0.214 0.000 1.755 42 M HN 0.908 nan 8.290 nan 0.000 0.473 43 K N 0.763 121.215 120.400 0.087 0.000 2.062 43 K HA 0.244 4.565 4.320 0.000 0.000 0.205 43 K C 0.865 177.473 176.600 0.013 0.000 1.051 43 K CA 1.514 57.829 56.287 0.046 0.000 0.941 43 K CB -0.861 31.668 32.500 0.048 0.000 0.719 43 K HN 0.892 nan 8.250 nan 0.000 0.440 44 G N -1.522 107.330 108.800 0.085 0.000 2.557 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.302 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.302 44 G C -0.774 174.120 174.900 -0.011 0.000 1.311 44 G CA -0.609 44.385 45.100 -0.177 0.000 1.030 44 G HN 0.302 nan 8.290 nan 0.000 0.509 45 Y N -1.117 118.932 120.300 -0.418 0.000 2.310 45 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 45 Y C 0.289 176.162 175.900 -0.045 0.000 1.151 45 Y CA -0.115 57.728 58.100 -0.429 0.000 1.195 45 Y CB 1.577 39.301 38.460 -1.228 0.000 1.210 45 Y HN 0.118 nan 8.280 nan 0.000 0.483 46 I N 3.588 124.400 120.570 0.403 0.000 2.509 46 I HA 0.318 4.488 4.170 0.000 0.000 0.293 46 I C -1.322 175.148 176.117 0.588 0.000 1.020 46 I CA -0.519 61.121 61.300 0.566 0.000 1.088 46 I CB 1.573 39.846 38.000 0.454 0.000 1.267 46 I HN 0.293 nan 8.210 nan 0.000 0.430 47 L N 6.616 128.233 121.223 0.656 0.000 2.356 47 L HA 0.558 4.899 4.340 0.000 0.000 0.277 47 L C -0.672 176.562 176.870 0.608 0.000 0.996 47 L CA -0.410 54.779 54.840 0.582 0.000 0.822 47 L CB 1.381 43.817 42.059 0.628 0.000 1.256 47 L HN 0.553 nan 8.230 nan 0.000 0.413 48 N N 4.353 123.309 118.700 0.426 0.000 2.399 48 N HA 0.410 5.150 4.740 0.000 0.000 0.284 48 N C -1.846 173.697 175.510 0.055 0.000 1.025 48 N CA -0.409 52.814 53.050 0.288 0.000 0.885 48 N CB 1.981 40.595 38.487 0.211 0.000 1.339 48 N HN 0.528 nan 8.380 nan 0.000 0.487 49 L N 2.928 124.045 121.223 -0.175 0.000 2.349 49 L HA 0.539 4.879 4.340 0.000 0.000 0.278 49 L C -0.535 176.269 176.870 -0.110 0.000 0.996 49 L CA -0.197 54.420 54.840 -0.372 0.000 0.825 49 L CB 1.608 42.994 42.059 -1.122 0.000 1.243 49 L HN 0.406 nan 8.230 nan 0.000 0.412 50 T N 6.504 121.081 114.554 0.038 0.000 2.761 50 T HA 0.284 4.634 4.350 0.000 0.000 0.296 50 T C 1.366 176.117 174.700 0.086 0.000 0.934 50 T CA -0.119 62.091 62.100 0.184 0.000 1.091 50 T CB 0.453 69.547 68.868 0.377 0.000 0.896 50 T HN 0.634 nan 8.240 nan 0.000 0.515 51 I N 0.790 121.414 120.570 0.090 0.000 4.035 51 I HA 0.439 4.609 4.170 0.000 0.000 0.321 51 I C 0.559 176.716 176.117 0.068 0.000 1.289 51 I CA 0.229 61.567 61.300 0.064 0.000 1.236 51 I CB 0.157 38.194 38.000 0.061 0.000 1.076 51 I HN 0.415 nan 8.210 nan 0.000 0.418 52 R N 0.839 121.409 120.500 0.117 0.000 2.594 52 R HA 0.485 4.825 4.340 0.000 0.000 0.265 52 R C 0.030 176.421 176.300 0.151 0.000 1.070 52 R CA 0.398 56.517 56.100 0.032 0.000 0.909 52 R CB 1.788 31.954 30.300 -0.223 0.000 1.243 52 R HN 0.420 nan 8.270 nan 0.000 0.455 53 G N 2.033 110.886 108.800 0.089 0.000 2.553 53 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 53 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 53 G C -1.181 173.813 174.900 0.157 0.000 1.277 53 G CA -0.102 45.085 45.100 0.144 0.000 0.910 53 G HN 0.593 nan 8.290 nan 0.000 0.576 54 Q N -0.949 118.920 119.800 0.113 0.000 2.418 54 Q HA 0.612 4.952 4.340 0.000 0.000 0.282 54 Q C -0.063 175.656 176.000 -0.468 0.000 1.044 54 Q CA -0.450 55.279 55.803 -0.124 0.000 0.813 54 Q CB 2.285 30.888 28.738 -0.225 0.000 1.428 54 Q HN 1.347 nan 8.270 nan 0.000 0.402 55 G N -0.135 108.134 108.800 -0.885 0.000 2.658 55 G HA2 0.654 4.614 3.960 0.000 0.000 0.292 55 G HA3 0.654 4.614 3.960 0.000 0.000 0.292 55 G C -1.714 172.803 174.900 -0.638 0.000 1.320 55 G CA -0.545 43.722 45.100 -1.387 0.000 0.933 55 G HN 0.334 nan 8.290 nan 0.000 0.476 56 V N 0.408 120.064 119.914 -0.429 0.000 2.531 56 V HA 0.653 4.773 4.120 0.000 0.000 0.301 56 V C -0.906 175.242 176.094 0.090 0.000 1.034 56 V CA -0.593 61.684 62.300 -0.039 0.000 0.865 56 V CB 1.562 33.495 31.823 0.183 0.000 0.995 56 V HN 0.584 nan 8.190 nan 0.000 0.424 57 V N 6.344 126.406 119.914 0.246 0.000 2.394 57 V HA 0.776 4.896 4.120 0.000 0.000 0.282 57 V C 0.472 176.846 176.094 0.466 0.000 1.031 57 V CA -0.096 62.476 62.300 0.454 0.000 0.881 57 V CB 1.177 33.348 31.823 0.580 0.000 0.982 57 V HN 1.081 nan 8.190 nan 0.000 0.451 58 K N 2.535 123.135 120.400 0.333 0.000 2.259 58 K HA 0.766 5.087 4.320 0.000 0.000 0.252 58 K C -0.550 176.077 176.600 0.045 0.000 0.936 58 K CA -0.903 55.460 56.287 0.126 0.000 0.810 58 K CB 1.643 34.084 32.500 -0.098 0.000 1.143 58 K HN 0.712 nan 8.250 nan 0.000 0.427 59 N N 1.977 120.508 118.700 -0.281 0.000 2.629 59 N HA 0.137 4.877 4.740 0.000 0.000 0.277 59 N C -1.199 174.116 175.510 -0.325 0.000 1.188 59 N CA -0.057 52.751 53.050 -0.403 0.000 0.835 59 N CB 1.166 39.052 38.487 -1.001 0.000 1.420 59 N HN 0.775 nan 8.380 nan 0.000 0.542 60 Q N 1.673 121.397 119.800 -0.127 0.000 2.447 60 Q HA -0.230 4.110 4.340 0.000 0.000 0.348 60 Q C 0.905 176.853 176.000 -0.087 0.000 1.421 60 Q CA 1.259 57.010 55.803 -0.087 0.000 0.978 60 Q CB -1.429 27.256 28.738 -0.089 0.000 1.191 60 Q HN 1.055 nan 8.270 nan 0.000 0.371 61 G N -0.309 108.455 108.800 -0.060 0.000 2.245 61 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 61 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 61 G C 0.179 175.051 174.900 -0.047 0.000 0.985 61 G CA 0.552 45.625 45.100 -0.046 0.000 0.625 61 G HN 0.412 nan 8.290 nan 0.000 0.536 62 R N 0.850 121.291 120.500 -0.098 0.000 2.457 62 R HA 0.629 4.969 4.340 0.000 0.000 0.284 62 R C -0.182 176.138 176.300 0.033 0.000 1.024 62 R CA -0.279 55.795 56.100 -0.044 0.000 1.025 62 R CB 0.921 31.152 30.300 -0.115 0.000 1.063 62 R HN 0.437 nan 8.270 nan 0.000 0.493 63 E N 1.930 122.237 120.200 0.178 0.000 2.293 63 E HA 0.322 4.673 4.350 0.000 0.000 0.270 63 E C -1.559 175.258 176.600 0.361 0.000 0.879 63 E CA -0.717 55.831 56.400 0.246 0.000 0.756 63 E CB 2.483 32.254 29.700 0.117 0.000 1.208 63 E HN 0.274 nan 8.360 nan 0.000 0.428 64 F N 1.658 121.742 119.950 0.223 0.000 2.556 64 F HA 0.388 4.915 4.527 0.000 0.000 0.314 64 F C -1.359 174.451 175.800 0.016 0.000 1.106 64 F CA -0.809 57.242 58.000 0.084 0.000 0.911 64 F CB 1.431 40.429 39.000 -0.003 0.000 1.190 64 F HN 0.187 nan 8.300 nan 0.000 0.448 65 V N 5.408 124.774 119.914 -0.914 0.000 2.333 65 V HA 0.223 4.343 4.120 0.000 0.000 0.274 65 V C -0.167 175.511 176.094 -0.694 0.000 1.028 65 V CA -0.819 61.092 62.300 -0.649 0.000 0.851 65 V CB 0.458 31.929 31.823 -0.587 0.000 1.000 65 V HN 0.969 nan 8.190 nan 0.000 0.456 66 C N 5.324 124.477 119.300 -0.246 0.000 2.388 66 C HA 0.834 5.294 4.460 0.000 0.000 0.362 66 C C 0.210 175.183 174.990 -0.028 0.000 1.266 66 C CA -1.088 57.970 59.018 0.066 0.000 2.028 66 C CB -0.065 27.830 27.740 0.258 0.000 2.440 66 C HN 0.910 nan 8.230 nan 0.000 0.547 67 R N 1.829 122.360 120.500 0.051 0.000 2.919 67 R HA 0.561 4.901 4.340 0.000 0.000 0.260 67 R C -2.941 173.400 176.300 0.068 0.000 1.067 67 R CA -1.967 54.145 56.100 0.021 0.000 1.003 67 R CB 0.748 31.028 30.300 -0.032 0.000 1.192 67 R HN 0.359 nan 8.270 nan 0.000 0.488 68 P HA -0.066 nan 4.420 nan 0.000 0.258 68 P C 0.451 177.753 177.300 0.003 0.000 1.172 68 P CA 1.446 64.572 63.100 0.044 0.000 0.762 68 P CB 0.303 32.020 31.700 0.029 0.000 0.764 69 G N 2.408 111.194 108.800 -0.025 0.000 2.232 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 69 G C -0.124 174.675 174.900 -0.169 0.000 0.996 69 G CA -0.446 44.603 45.100 -0.084 0.000 0.626 69 G HN 0.479 nan 8.290 nan 0.000 0.509 70 D N 0.854 121.188 120.400 -0.109 0.000 2.350 70 D HA 0.537 5.177 4.640 0.000 0.000 0.249 70 D C 0.602 176.770 176.300 -0.220 0.000 1.119 70 D CA 0.373 54.251 54.000 -0.204 0.000 0.886 70 D CB 1.193 42.044 40.800 0.086 0.000 1.195 70 D HN 0.385 nan 8.370 nan 0.000 0.437 71 I N 2.453 122.806 120.570 -0.362 0.000 2.406 71 I HA 0.281 4.451 4.170 0.000 0.000 0.290 71 I C -0.225 175.909 176.117 0.029 0.000 0.999 71 I CA -0.659 60.598 61.300 -0.072 0.000 1.124 71 I CB 1.391 39.485 38.000 0.157 0.000 1.289 71 I HN 0.033 nan 8.210 nan 0.000 0.441 72 L N 6.339 127.619 121.223 0.096 0.000 2.334 72 L HA 0.558 4.898 4.340 0.000 0.000 0.276 72 L C -0.930 175.893 176.870 -0.078 0.000 1.014 72 L CA -0.923 53.922 54.840 0.009 0.000 0.815 72 L CB 2.188 44.249 42.059 0.004 0.000 1.268 72 L HN 0.397 nan 8.230 nan 0.000 0.428 73 L N 3.035 124.050 121.223 -0.346 0.000 2.325 73 L HA 0.525 4.865 4.340 0.000 0.000 0.281 73 L C -1.309 175.303 176.870 -0.430 0.000 1.004 73 L CA 0.138 54.740 54.840 -0.397 0.000 0.823 73 L CB 1.089 42.626 42.059 -0.870 0.000 1.236 73 L HN 0.221 nan 8.230 nan 0.000 0.415 74 F N 7.296 127.223 119.950 -0.038 0.000 2.311 74 F HA 0.510 5.037 4.527 0.000 0.000 0.371 74 F C -1.909 173.848 175.800 -0.072 0.000 1.083 74 F CA -1.864 56.118 58.000 -0.029 0.000 1.113 74 F CB 0.763 39.711 39.000 -0.088 0.000 1.349 74 F HN 0.411 nan 8.300 nan 0.000 0.470 75 P HA 0.146 nan 4.420 nan 0.000 0.274 75 P C -2.687 174.396 177.300 -0.362 0.000 1.260 75 P CA -1.601 61.211 63.100 -0.480 0.000 0.793 75 P CB 0.084 31.585 31.700 -0.331 0.000 1.048 76 P HA 0.020 nan 4.420 nan 0.000 0.264 76 P C 1.094 178.329 177.300 -0.108 0.000 1.183 76 P CA 1.572 64.512 63.100 -0.267 0.000 0.763 76 P CB -0.349 31.180 31.700 -0.285 0.000 0.807 77 G N 1.436 110.209 108.800 -0.044 0.000 2.245 77 G HA2 -0.305 3.656 3.960 0.000 0.000 0.264 77 G HA3 -0.305 3.656 3.960 0.000 0.000 0.264 77 G C 0.374 175.300 174.900 0.043 0.000 0.985 77 G CA 0.372 45.462 45.100 -0.016 0.000 0.625 77 G HN 0.629 nan 8.290 nan 0.000 0.536 78 E N 0.650 120.916 120.200 0.110 0.000 2.415 78 E HA 0.440 4.790 4.350 0.000 0.000 0.262 78 E C 1.016 177.811 176.600 0.325 0.000 1.038 78 E CA -0.435 56.092 56.400 0.212 0.000 0.921 78 E CB 0.161 30.025 29.700 0.273 0.000 0.950 78 E HN 0.376 nan 8.360 nan 0.000 0.438 79 I N 4.157 124.897 120.570 0.283 0.000 2.648 79 I HA 0.015 4.185 4.170 0.000 0.000 0.284 79 I C 0.327 176.703 176.117 0.431 0.000 1.153 79 I CA 0.405 61.864 61.300 0.265 0.000 1.426 79 I CB 0.308 38.404 38.000 0.160 0.000 1.381 79 I HN 0.465 nan 8.210 nan 0.000 0.571 80 H N 5.581 124.658 119.070 0.012 0.000 2.539 80 H HA 0.396 4.952 4.556 0.000 0.000 0.332 80 H C -0.983 174.235 175.328 -0.184 0.000 1.031 80 H CA -0.665 55.291 56.048 -0.153 0.000 1.206 80 H CB 1.405 30.940 29.762 -0.379 0.000 1.446 80 H HN 0.609 nan 8.280 nan 0.000 0.496 81 H N 4.088 123.045 119.070 -0.188 0.000 3.289 81 H HA 0.146 4.703 4.556 0.000 0.000 0.330 81 H C -1.763 173.602 175.328 0.060 0.000 1.187 81 H CA -0.735 55.245 56.048 -0.114 0.000 1.601 81 H CB 0.719 30.512 29.762 0.051 0.000 1.997 81 H HN 0.661 nan 8.280 nan 0.000 0.489 82 Y N 1.772 122.256 120.300 0.308 0.000 2.641 82 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 82 Y C -0.522 175.277 175.900 -0.168 0.000 1.174 82 Y CA -0.627 57.541 58.100 0.112 0.000 1.057 82 Y CB 1.025 39.548 38.460 0.107 0.000 1.322 82 Y HN 0.634 nan 8.280 nan 0.000 0.457 83 G N 0.408 108.893 108.800 -0.525 0.000 2.495 83 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 83 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 83 G C -1.941 172.414 174.900 -0.907 0.000 1.397 83 G CA -1.464 43.031 45.100 -1.009 0.000 0.790 83 G HN 0.843 nan 8.290 nan 0.000 0.486 84 R N -0.136 120.107 120.500 -0.429 0.000 2.583 84 R HA 0.070 4.410 4.340 0.000 0.000 0.274 84 R C -0.033 176.204 176.300 -0.105 0.000 0.998 84 R CA -0.268 55.753 56.100 -0.132 0.000 1.081 84 R CB -0.020 30.333 30.300 0.090 0.000 0.940 84 R HN 0.686 nan 8.270 nan 0.000 0.413 85 H N 6.632 125.587 119.070 -0.191 0.000 3.004 85 H HA 0.031 4.588 4.556 0.000 0.000 0.316 85 H C -1.429 173.921 175.328 0.037 0.000 1.014 85 H CA -1.299 54.703 56.048 -0.077 0.000 1.454 85 H CB 1.177 30.861 29.762 -0.130 0.000 1.472 85 H HN 0.471 nan 8.280 nan 0.000 0.571 86 P HA -0.228 nan 4.420 nan 0.000 0.217 86 P C 0.136 177.364 177.300 -0.120 0.000 1.148 86 P CA 1.628 64.656 63.100 -0.120 0.000 0.834 86 P CB 0.385 31.984 31.700 -0.168 0.000 0.783 87 E N -1.018 119.048 120.200 -0.222 0.000 2.481 87 E HA 0.313 4.663 4.350 0.000 0.000 0.198 87 E C 0.616 177.278 176.600 0.103 0.000 1.027 87 E CA -0.376 56.010 56.400 -0.024 0.000 0.900 87 E CB 0.406 30.099 29.700 -0.012 0.000 0.993 87 E HN 0.206 nan 8.360 nan 0.000 0.482 88 A N 0.800 123.709 122.820 0.147 0.000 2.303 88 A HA 0.564 4.884 4.320 0.000 0.000 0.317 88 A C 1.240 178.891 177.584 0.112 0.000 1.149 88 A CA -0.057 52.064 52.037 0.141 0.000 0.822 88 A CB 0.738 19.833 19.000 0.159 0.000 1.131 88 A HN 0.268 nan 8.150 nan 0.000 0.493 89 R N 0.683 121.241 120.500 0.096 0.000 2.276 89 R HA 0.227 4.567 4.340 0.000 0.000 0.203 89 R C 0.565 176.943 176.300 0.131 0.000 1.017 89 R CA 1.730 57.886 56.100 0.093 0.000 1.010 89 R CB -0.813 29.525 30.300 0.065 0.000 0.900 89 R HN 1.001 nan 8.270 nan 0.000 0.469 90 E N -3.885 116.416 120.200 0.168 0.000 2.432 90 E HA 0.293 4.644 4.350 0.000 0.000 0.279 90 E C -1.824 175.009 176.600 0.387 0.000 1.099 90 E CA -0.944 55.616 56.400 0.267 0.000 0.859 90 E CB 0.295 30.145 29.700 0.252 0.000 1.402 90 E HN 0.135 nan 8.360 nan 0.000 0.451 91 W N 1.932 123.382 121.300 0.251 0.000 2.822 91 W HA 0.453 5.113 4.660 0.000 0.000 0.317 91 W C -2.383 174.364 176.519 0.380 0.000 1.033 91 W CA -0.996 56.494 57.345 0.242 0.000 1.252 91 W CB 0.551 30.096 29.460 0.142 0.000 1.186 91 W HN 0.433 nan 8.180 nan 0.000 0.383 92 Y N 6.671 126.983 120.300 0.021 0.000 2.367 92 Y HA 0.367 4.917 4.550 0.000 0.000 0.342 92 Y C 0.792 176.522 175.900 -0.283 0.000 0.979 92 Y CA -0.512 57.486 58.100 -0.170 0.000 1.161 92 Y CB 0.646 39.072 38.460 -0.057 0.000 1.155 92 Y HN 0.397 nan 8.280 nan 0.000 0.503 93 H N 1.718 120.532 119.070 -0.427 0.000 2.806 93 H HA 0.536 5.092 4.556 0.000 0.000 0.367 93 H C -1.547 173.683 175.328 -0.162 0.000 1.136 93 H CA -1.155 54.661 56.048 -0.387 0.000 1.178 93 H CB 1.531 30.818 29.762 -0.791 0.000 1.718 93 H HN 0.606 nan 8.280 nan 0.000 0.540 94 Q N 2.426 122.233 119.800 0.012 0.000 2.245 94 Q HA 0.316 4.657 4.340 0.000 0.000 0.256 94 Q C -0.710 175.500 176.000 0.350 0.000 0.942 94 Q CA -0.866 54.991 55.803 0.089 0.000 0.896 94 Q CB 2.432 31.287 28.738 0.194 0.000 1.272 94 Q HN 0.697 nan 8.270 nan 0.000 0.442 95 W N 0.514 121.980 121.300 0.277 0.000 2.950 95 W HA 0.728 5.388 4.660 0.000 0.000 0.340 95 W C -1.781 174.924 176.519 0.310 0.000 1.139 95 W CA -1.096 56.450 57.345 0.334 0.000 1.188 95 W CB 0.433 30.018 29.460 0.208 0.000 1.426 95 W HN 0.261 nan 8.180 nan 0.000 0.531 96 V N 3.301 123.572 119.914 0.595 0.000 2.483 96 V HA 0.213 4.333 4.120 0.000 0.000 0.297 96 V C -1.471 175.103 176.094 0.799 0.000 1.027 96 V CA -0.614 61.949 62.300 0.438 0.000 0.855 96 V CB 1.464 33.374 31.823 0.146 0.000 0.995 96 V HN 0.477 nan 8.190 nan 0.000 0.424 97 Y N 7.801 128.484 120.300 0.639 0.000 2.334 97 Y HA 0.783 5.333 4.550 0.000 0.000 0.336 97 Y C -0.772 175.438 175.900 0.518 0.000 0.960 97 Y CA -2.000 56.422 58.100 0.538 0.000 1.164 97 Y CB 1.192 39.921 38.460 0.447 0.000 1.155 97 Y HN 0.614 nan 8.280 nan 0.000 0.478 98 F N 3.018 123.005 119.950 0.062 0.000 2.664 98 F HA 0.814 5.342 4.527 0.000 0.000 0.317 98 F C -1.634 174.137 175.800 -0.047 0.000 1.108 98 F CA -1.654 56.343 58.000 -0.005 0.000 0.957 98 F CB 1.368 40.456 39.000 0.147 0.000 1.365 98 F HN 0.186 nan 8.300 nan 0.000 0.475 99 R N 2.437 122.982 120.500 0.076 0.000 2.360 99 R HA 0.570 4.910 4.340 0.000 0.000 0.318 99 R C -2.783 173.564 176.300 0.078 0.000 0.950 99 R CA -2.337 53.748 56.100 -0.025 0.000 0.837 99 R CB 1.381 31.632 30.300 -0.081 0.000 1.165 99 R HN 0.529 nan 8.270 nan 0.000 0.458 100 P HA 0.186 nan 4.420 nan 0.000 0.276 100 P C -0.835 176.110 177.300 -0.592 0.000 1.244 100 P CA -0.430 62.545 63.100 -0.209 0.000 0.801 100 P CB 0.975 32.602 31.700 -0.121 0.000 1.006 101 R N 0.588 120.219 120.500 -1.448 0.000 2.539 101 R HA 0.290 4.630 4.340 0.000 0.000 0.275 101 R C 1.722 177.580 176.300 -0.738 0.000 1.077 101 R CA -0.090 55.291 56.100 -1.199 0.000 1.097 101 R CB 0.298 29.507 30.300 -1.819 0.000 1.018 101 R HN 0.520 nan 8.270 nan 0.000 0.483 102 A N 2.933 125.516 122.820 -0.396 0.000 1.915 102 A HA -0.262 4.059 4.320 0.000 0.000 0.220 102 A C 1.683 179.170 177.584 -0.162 0.000 1.198 102 A CA 1.975 53.887 52.037 -0.209 0.000 0.647 102 A CB -0.907 18.018 19.000 -0.124 0.000 0.825 102 A HN 0.897 nan 8.150 nan 0.000 0.456 103 Y N -4.076 116.128 120.300 -0.160 0.000 2.553 103 Y HA 0.120 4.670 4.550 0.000 0.000 0.303 103 Y C 1.350 177.036 175.900 -0.356 0.000 1.194 103 Y CA -0.558 57.419 58.100 -0.204 0.000 1.305 103 Y CB -0.459 37.906 38.460 -0.158 0.000 1.045 103 Y HN 0.352 nan 8.280 nan 0.000 0.514 104 W N 0.692 121.650 121.300 -0.571 0.000 2.770 104 W HA 0.060 4.720 4.660 0.000 0.000 0.256 104 W C 2.001 178.325 176.519 -0.326 0.000 1.291 104 W CA 0.248 57.272 57.345 -0.535 0.000 1.396 104 W CB -0.986 28.337 29.460 -0.229 0.000 1.114 104 W HN 0.380 nan 8.180 nan 0.000 0.637 105 H N 0.153 119.158 119.070 -0.109 0.000 2.292 105 H HA -0.236 4.321 4.556 0.000 0.000 0.292 105 H C 2.202 177.527 175.328 -0.005 0.000 1.100 105 H CA 2.525 58.556 56.048 -0.029 0.000 1.238 105 H CB -0.602 29.147 29.762 -0.022 0.000 1.355 105 H HN 0.324 nan 8.280 nan 0.000 0.484 106 E N 1.491 121.690 120.200 -0.001 0.000 2.209 106 E HA -0.176 4.174 4.350 0.000 0.000 0.196 106 E C 1.547 178.307 176.600 0.267 0.000 0.993 106 E CA 1.308 57.757 56.400 0.082 0.000 0.819 106 E CB -0.842 28.884 29.700 0.042 0.000 0.745 106 E HN 0.546 nan 8.360 nan 0.000 0.477 107 W N -0.955 120.461 121.300 0.193 0.000 3.256 107 W HA 0.401 5.061 4.660 0.000 0.000 0.269 107 W C 1.176 177.862 176.519 0.279 0.000 1.310 107 W CA -0.359 57.085 57.345 0.165 0.000 1.673 107 W CB -0.466 29.041 29.460 0.078 0.000 1.115 107 W HN 0.218 nan 8.180 nan 0.000 0.686 108 L N 0.335 121.790 121.223 0.388 0.000 2.910 108 L HA 0.200 4.540 4.340 0.000 0.000 0.252 108 L C 0.582 177.609 176.870 0.262 0.000 1.195 108 L CA 0.146 55.149 54.840 0.271 0.000 1.003 108 L CB -0.288 41.801 42.059 0.050 0.000 1.328 108 L HN -0.110 nan 8.230 nan 0.000 0.540 109 N N 0.444 119.383 118.700 0.397 0.000 3.105 109 N HA 0.096 4.836 4.740 0.000 0.000 0.256 109 N C -1.047 174.730 175.510 0.445 0.000 1.174 109 N CA -0.667 52.577 53.050 0.323 0.000 1.030 109 N CB 0.468 39.094 38.487 0.232 0.000 1.305 109 N HN 0.036 nan 8.380 nan 0.000 0.509 110 W N 2.147 123.490 121.300 0.072 0.000 2.375 110 W HA 0.419 5.079 4.660 0.000 0.000 0.336 110 W C -1.935 174.608 176.519 0.039 0.000 1.160 110 W CA -2.348 55.025 57.345 0.048 0.000 1.266 110 W CB -0.610 28.877 29.460 0.045 0.000 1.195 110 W HN 0.344 nan 8.180 nan 0.000 0.599 111 P HA 0.127 nan 4.420 nan 0.000 0.271 111 P C -0.263 177.114 177.300 0.128 0.000 1.216 111 P CA -0.156 63.031 63.100 0.146 0.000 0.776 111 P CB 0.673 32.434 31.700 0.102 0.000 0.881 112 S N 1.732 117.461 115.700 0.049 0.000 2.617 112 S HA 0.358 4.828 4.470 0.000 0.000 0.283 112 S C 1.192 175.699 174.600 -0.154 0.000 1.189 112 S CA -0.704 57.474 58.200 -0.037 0.000 1.036 112 S CB 0.519 63.716 63.200 -0.005 0.000 1.014 112 S HN 0.471 nan 8.310 nan 0.000 0.522 113 I N -1.401 118.939 120.570 -0.384 0.000 3.030 113 I HA 0.359 4.530 4.170 0.000 0.000 0.270 113 I C -0.367 175.508 176.117 -0.403 0.000 1.211 113 I CA -0.082 60.851 61.300 -0.611 0.000 1.479 113 I CB -0.430 36.834 38.000 -1.227 0.000 1.105 113 I HN 0.594 nan 8.210 nan 0.000 0.447 114 F N -0.978 118.918 119.950 -0.090 0.000 2.765 114 F HA 0.745 5.272 4.527 0.000 0.000 0.313 114 F C -0.014 175.777 175.800 -0.016 0.000 1.136 114 F CA -1.501 56.480 58.000 -0.032 0.000 0.952 114 F CB -0.061 38.937 39.000 -0.004 0.000 1.268 114 F HN 0.144 nan 8.300 nan 0.000 0.441 115 A N 1.561 124.564 122.820 0.305 0.000 5.218 115 A HA -0.345 3.975 4.320 0.000 0.000 0.318 115 A C 0.608 178.277 177.584 0.142 0.000 1.887 115 A CA 1.643 53.795 52.037 0.192 0.000 0.712 115 A CB -1.954 17.170 19.000 0.207 0.000 1.343 115 A HN 1.526 nan 8.150 nan 0.000 0.377 116 N N -0.653 118.124 118.700 0.128 0.000 2.517 116 N HA 0.309 5.050 4.740 0.000 0.000 0.285 116 N C -0.900 174.612 175.510 0.003 0.000 1.528 116 N CA 0.516 53.604 53.050 0.063 0.000 0.892 116 N CB 0.365 38.883 38.487 0.052 0.000 1.356 116 N HN 0.639 nan 8.380 nan 0.000 0.495 117 T N 0.102 114.638 114.554 -0.031 0.000 2.733 117 T HA 0.330 4.680 4.350 0.000 0.000 0.294 117 T C 0.635 175.175 174.700 -0.267 0.000 0.956 117 T CA -0.440 61.501 62.100 -0.264 0.000 0.987 117 T CB 1.376 70.060 68.868 -0.306 0.000 0.920 117 T HN 0.237 nan 8.240 nan 0.000 0.470 118 G N 1.922 110.582 108.800 -0.234 0.000 2.507 118 G HA2 0.591 4.551 3.960 0.000 0.000 0.271 118 G HA3 0.591 4.551 3.960 0.000 0.000 0.271 118 G C -1.285 173.718 174.900 0.172 0.000 1.189 118 G CA -0.368 44.745 45.100 0.021 0.000 0.859 118 G HN 0.606 nan 8.290 nan 0.000 0.542 119 F N 1.019 121.115 119.950 0.243 0.000 2.581 119 F HA 0.708 5.236 4.527 0.000 0.000 0.311 119 F C -1.890 174.084 175.800 0.290 0.000 1.113 119 F CA -1.528 56.579 58.000 0.179 0.000 0.935 119 F CB 2.224 41.121 39.000 -0.172 0.000 1.232 119 F HN 0.434 nan 8.300 nan 0.000 0.445 120 F N 6.555 126.086 119.950 -0.700 0.000 2.588 120 F HA 0.597 5.125 4.527 0.000 0.000 0.314 120 F C -1.699 173.594 175.800 -0.846 0.000 1.134 120 F CA -0.791 56.786 58.000 -0.705 0.000 0.961 120 F CB 1.502 39.942 39.000 -0.932 0.000 1.239 120 F HN 0.602 nan 8.300 nan 0.000 0.448 121 R N 7.015 126.747 120.500 -1.281 0.000 2.468 121 R HA 0.558 4.898 4.340 0.000 0.000 0.302 121 R C -2.962 172.653 176.300 -1.142 0.000 1.041 121 R CA -1.733 53.741 56.100 -1.043 0.000 0.899 121 R CB 1.677 31.769 30.300 -0.348 0.000 1.167 121 R HN 0.396 nan 8.270 nan 0.000 0.483 122 P HA 0.000 nan 4.420 nan 0.000 0.270 122 P C -0.857 176.252 177.300 -0.319 0.000 1.223 122 P CA -0.282 62.340 63.100 -0.797 0.000 0.785 122 P CB 0.591 31.840 31.700 -0.753 0.000 0.923 123 D N 0.712 121.035 120.400 -0.129 0.000 2.449 123 D HA -0.094 4.546 4.640 0.000 0.000 0.236 123 D C 1.177 177.424 176.300 -0.089 0.000 1.149 123 D CA 0.246 54.186 54.000 -0.101 0.000 0.878 123 D CB 0.549 41.283 40.800 -0.110 0.000 1.198 123 D HN 0.262 nan 8.370 nan 0.000 0.446 124 E N 2.444 122.597 120.200 -0.079 0.000 2.187 124 E HA -0.254 4.096 4.350 0.000 0.000 0.199 124 E C 1.792 178.381 176.600 -0.018 0.000 1.004 124 E CA 1.350 57.723 56.400 -0.045 0.000 0.813 124 E CB -0.445 29.231 29.700 -0.040 0.000 0.736 124 E HN 0.593 nan 8.360 nan 0.000 0.468 125 A N -0.036 122.736 122.820 -0.079 0.000 2.119 125 A HA -0.107 4.213 4.320 0.000 0.000 0.217 125 A C 1.493 179.073 177.584 -0.007 0.000 1.153 125 A CA 0.910 52.903 52.037 -0.073 0.000 0.692 125 A CB -0.486 18.403 19.000 -0.185 0.000 0.799 125 A HN 0.318 nan 8.150 nan 0.000 0.458 126 H N -1.812 117.254 119.070 -0.008 0.000 2.586 126 H HA 0.100 4.657 4.556 0.000 0.000 0.273 126 H C 1.762 177.253 175.328 0.272 0.000 0.997 126 H CA -0.207 55.832 56.048 -0.015 0.000 1.177 126 H CB 0.418 30.239 29.762 0.098 0.000 1.471 126 H HN 0.387 nan 8.280 nan 0.000 0.538 127 Q N 1.012 120.979 119.800 0.278 0.000 2.014 127 Q HA -0.131 4.209 4.340 0.000 0.000 0.207 127 Q C -0.610 175.551 176.000 0.269 0.000 0.993 127 Q CA 1.552 57.477 55.803 0.203 0.000 0.850 127 Q CB -1.368 27.417 28.738 0.078 0.000 0.916 127 Q HN 0.539 nan 8.270 nan 0.000 0.417 128 P HA -0.183 nan 4.420 nan 0.000 0.216 128 P C 0.862 178.261 177.300 0.165 0.000 1.153 128 P CA 1.737 64.941 63.100 0.174 0.000 0.858 128 P CB -0.290 31.470 31.700 0.099 0.000 0.789 129 H N -0.952 118.169 119.070 0.085 0.000 2.290 129 H HA -0.074 4.482 4.556 0.000 0.000 0.298 129 H C 2.000 177.304 175.328 -0.040 0.000 1.087 129 H CA 1.382 57.419 56.048 -0.019 0.000 1.291 129 H CB -1.593 28.103 29.762 -0.110 0.000 1.369 129 H HN 0.105 nan 8.280 nan 0.000 0.492 130 F N 0.669 120.732 119.950 0.189 0.000 2.134 130 F HA -0.174 4.353 4.527 0.000 0.000 0.299 130 F C 2.643 178.537 175.800 0.157 0.000 1.097 130 F CA 1.426 59.514 58.000 0.146 0.000 1.264 130 F CB -0.336 38.739 39.000 0.125 0.000 1.001 130 F HN 0.022 nan 8.300 nan 0.000 0.479 131 S N -0.686 115.193 115.700 0.297 0.000 2.383 131 S HA -0.221 4.249 4.470 0.000 0.000 0.227 131 S C 1.634 176.349 174.600 0.192 0.000 1.026 131 S CA 1.442 59.763 58.200 0.202 0.000 0.981 131 S CB -0.460 62.807 63.200 0.111 0.000 0.818 131 S HN 0.460 nan 8.310 nan 0.000 0.472 132 D N 1.418 121.896 120.400 0.130 0.000 2.084 132 D HA -0.076 4.564 4.640 0.000 0.000 0.194 132 D C 1.937 178.281 176.300 0.074 0.000 0.990 132 D CA 0.770 54.812 54.000 0.069 0.000 0.826 132 D CB -0.258 40.544 40.800 0.003 0.000 0.971 132 D HN 0.177 nan 8.370 nan 0.000 0.453 133 L N -0.285 120.977 121.223 0.065 0.000 2.131 133 L HA -0.135 4.205 4.340 0.000 0.000 0.210 133 L C 1.965 178.879 176.870 0.073 0.000 1.092 133 L CA 1.295 56.149 54.840 0.024 0.000 0.759 133 L CB -0.648 41.386 42.059 -0.042 0.000 0.903 133 L HN 0.183 nan 8.230 nan 0.000 0.435 134 F N 0.716 120.694 119.950 0.046 0.000 2.146 134 F HA -0.074 4.453 4.527 0.000 0.000 0.298 134 F C 2.334 178.144 175.800 0.017 0.000 1.096 134 F CA 1.542 59.575 58.000 0.055 0.000 1.275 134 F CB -0.475 38.586 39.000 0.101 0.000 1.008 134 F HN 0.100 nan 8.300 nan 0.000 0.480 135 G N -0.809 108.137 108.800 0.242 0.000 2.432 135 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 135 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 135 G C 1.467 176.379 174.900 0.020 0.000 1.135 135 G CA 0.667 45.844 45.100 0.129 0.000 0.767 135 G HN 0.417 nan 8.290 nan 0.000 0.550 136 Q N -0.330 119.468 119.800 -0.003 0.000 2.167 136 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 136 Q C 2.536 178.491 176.000 -0.076 0.000 0.970 136 Q CA 0.712 56.493 55.803 -0.037 0.000 0.855 136 Q CB -0.144 28.571 28.738 -0.038 0.000 0.911 136 Q HN 0.537 nan 8.270 nan 0.000 0.438 137 I N 0.412 120.898 120.570 -0.140 0.000 2.252 137 I HA -0.248 3.922 4.170 0.000 0.000 0.245 137 I C 1.924 177.937 176.117 -0.174 0.000 1.102 137 I CA 0.678 61.857 61.300 -0.202 0.000 1.385 137 I CB -0.252 37.510 38.000 -0.396 0.000 1.064 137 I HN 0.228 nan 8.210 nan 0.000 0.414 138 I N 1.004 121.473 120.570 -0.168 0.000 2.226 138 I HA -0.261 3.909 4.170 0.000 0.000 0.245 138 I C 2.096 178.157 176.117 -0.093 0.000 1.100 138 I CA 1.760 62.976 61.300 -0.141 0.000 1.374 138 I CB -1.637 36.307 38.000 -0.093 0.000 1.057 138 I HN 0.358 nan 8.210 nan 0.000 0.413 139 N N 0.798 119.462 118.700 -0.061 0.000 2.142 139 N HA -0.111 4.629 4.740 0.000 0.000 0.186 139 N C 1.918 177.408 175.510 -0.034 0.000 1.023 139 N CA 1.246 54.272 53.050 -0.040 0.000 0.852 139 N CB -0.058 38.414 38.487 -0.026 0.000 0.998 139 N HN 0.334 nan 8.380 nan 0.000 0.424 140 A N 0.755 123.554 122.820 -0.035 0.000 1.929 140 A HA 0.049 4.369 4.320 0.000 0.000 0.216 140 A C 2.225 179.803 177.584 -0.010 0.000 1.176 140 A CA 1.423 53.450 52.037 -0.017 0.000 0.628 140 A CB -0.814 18.177 19.000 -0.014 0.000 0.816 140 A HN 0.376 nan 8.150 nan 0.000 0.444 141 G N -1.419 107.366 108.800 -0.026 0.000 2.776 141 G HA2 0.027 3.987 3.960 0.000 0.000 0.209 141 G HA3 0.027 3.987 3.960 0.000 0.000 0.209 141 G C 1.292 176.199 174.900 0.011 0.000 1.145 141 G CA 0.690 45.789 45.100 -0.000 0.000 0.791 141 G HN 0.616 nan 8.290 nan 0.000 0.530 142 Q N -0.776 119.015 119.800 -0.014 0.000 2.280 142 Q HA 0.188 4.528 4.340 0.000 0.000 0.244 142 Q C 1.450 177.436 176.000 -0.024 0.000 0.847 142 Q CA -0.079 55.713 55.803 -0.019 0.000 0.945 142 Q CB 1.213 29.930 28.738 -0.035 0.000 1.115 142 Q HN 0.344 nan 8.270 nan 0.000 0.513 143 G N 1.662 110.452 108.800 -0.016 0.000 2.580 143 G HA2 0.214 4.174 3.960 0.000 0.000 0.278 143 G HA3 0.214 4.174 3.960 0.000 0.000 0.278 143 G C -0.187 174.705 174.900 -0.012 0.000 1.212 143 G CA -0.282 44.809 45.100 -0.014 0.000 0.939 143 G HN 0.243 nan 8.290 nan 0.000 0.513 144 E N 0.002 120.193 120.200 -0.016 0.000 4.230 144 E HA 0.324 4.674 4.350 0.000 0.000 0.216 144 E C 0.521 177.103 176.600 -0.031 0.000 1.132 144 E CA -0.715 55.672 56.400 -0.021 0.000 1.404 144 E CB 0.280 29.965 29.700 -0.027 0.000 1.183 144 E HN 0.546 nan 8.360 nan 0.000 0.431 145 G N 1.527 110.313 108.800 -0.023 0.000 2.616 145 G HA2 0.096 4.056 3.960 0.000 0.000 0.268 145 G HA3 0.096 4.056 3.960 0.000 0.000 0.268 145 G C 0.865 175.702 174.900 -0.103 0.000 1.213 145 G CA -0.682 44.396 45.100 -0.038 0.000 0.926 145 G HN 0.377 nan 8.290 nan 0.000 0.523 146 R N -1.700 118.656 120.500 -0.240 0.000 2.235 146 R HA 0.030 4.370 4.340 0.000 0.000 0.213 146 R C 0.704 176.725 176.300 -0.464 0.000 1.059 146 R CA 1.210 57.068 56.100 -0.404 0.000 0.997 146 R CB -0.198 29.747 30.300 -0.591 0.000 0.884 146 R HN 0.512 nan 8.270 nan 0.000 0.462 147 Y N 1.075 121.376 120.300 0.002 0.000 2.458 147 Y HA 0.205 4.755 4.550 0.000 0.000 0.256 147 Y C 2.269 178.171 175.900 0.003 0.000 1.159 147 Y CA 0.041 58.142 58.100 0.002 0.000 1.261 147 Y CB 0.588 39.047 38.460 -0.000 0.000 1.119 147 Y HN 0.200 nan 8.280 nan 0.000 0.524 148 S N -0.188 115.567 115.700 0.092 0.000 2.402 148 S HA -0.233 4.237 4.470 0.000 0.000 0.229 148 S C 1.837 176.470 174.600 0.055 0.000 1.021 148 S CA 1.391 59.630 58.200 0.065 0.000 0.974 148 S CB -0.254 62.966 63.200 0.033 0.000 0.800 148 S HN 0.607 nan 8.310 nan 0.000 0.484 149 E N 1.150 121.381 120.200 0.053 0.000 2.106 149 E HA -0.035 4.315 4.350 0.000 0.000 0.192 149 E C 1.988 178.628 176.600 0.068 0.000 0.984 149 E CA 0.884 57.322 56.400 0.063 0.000 0.806 149 E CB -0.211 29.532 29.700 0.072 0.000 0.750 149 E HN 0.583 nan 8.360 nan 0.000 0.458 150 L N 0.564 121.832 121.223 0.075 0.000 2.201 150 L HA -0.132 4.208 4.340 0.000 0.000 0.212 150 L C 2.482 179.399 176.870 0.079 0.000 1.105 150 L CA 0.238 55.124 54.840 0.077 0.000 0.775 150 L CB -0.140 41.985 42.059 0.110 0.000 0.913 150 L HN 0.266 nan 8.230 nan 0.000 0.440 151 L N -0.397 120.872 121.223 0.076 0.000 2.179 151 L HA 0.020 4.361 4.340 0.000 0.000 0.208 151 L C 2.559 179.445 176.870 0.026 0.000 1.096 151 L CA 1.616 56.484 54.840 0.048 0.000 0.779 151 L CB -0.479 41.606 42.059 0.045 0.000 0.922 151 L HN 0.092 nan 8.230 nan 0.000 0.443 152 A N -0.106 122.730 122.820 0.027 0.000 1.902 152 A HA -0.158 4.162 4.320 0.000 0.000 0.217 152 A C 2.134 179.725 177.584 0.010 0.000 1.181 152 A CA 1.818 53.853 52.037 -0.003 0.000 0.623 152 A CB -0.726 18.278 19.000 0.006 0.000 0.818 152 A HN 0.385 nan 8.150 nan 0.000 0.443 153 I N 0.588 121.203 120.570 0.075 0.000 2.286 153 I HA -0.224 3.946 4.170 0.000 0.000 0.248 153 I C 2.226 178.460 176.117 0.195 0.000 1.115 153 I CA 2.013 63.419 61.300 0.176 0.000 1.392 153 I CB -1.616 36.485 38.000 0.168 0.000 1.065 153 I HN 0.526 nan 8.210 nan 0.000 0.418 154 N N 1.157 119.927 118.700 0.117 0.000 2.142 154 N HA -0.143 4.597 4.740 0.000 0.000 0.186 154 N C 1.860 177.371 175.510 0.002 0.000 1.023 154 N CA 1.148 54.253 53.050 0.092 0.000 0.852 154 N CB -0.113 38.411 38.487 0.061 0.000 0.998 154 N HN 0.277 nan 8.380 nan 0.000 0.424 155 L N -0.363 120.837 121.223 -0.038 0.000 2.156 155 L HA -0.034 4.306 4.340 0.000 0.000 0.208 155 L C 2.100 178.874 176.870 -0.159 0.000 1.095 155 L CA 0.263 55.047 54.840 -0.093 0.000 0.770 155 L CB -0.422 41.584 42.059 -0.089 0.000 0.914 155 L HN 0.292 nan 8.230 nan 0.000 0.439 156 L N 0.436 121.541 121.223 -0.197 0.000 1.994 156 L HA -0.221 4.119 4.340 0.000 0.000 0.208 156 L C 2.454 179.042 176.870 -0.469 0.000 1.071 156 L CA 1.930 56.565 54.840 -0.343 0.000 0.745 156 L CB -0.757 41.066 42.059 -0.394 0.000 0.892 156 L HN 0.302 nan 8.230 nan 0.000 0.431 157 E N -1.018 118.873 120.200 -0.516 0.000 2.130 157 E HA -0.328 4.022 4.350 0.000 0.000 0.196 157 E C 2.175 178.569 176.600 -0.343 0.000 0.998 157 E CA 1.605 57.636 56.400 -0.615 0.000 0.806 157 E CB -0.236 29.375 29.700 -0.148 0.000 0.738 157 E HN 0.731 nan 8.360 nan 0.000 0.459 158 Q N 0.259 119.930 119.800 -0.216 0.000 2.119 158 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 158 Q C 2.432 178.315 176.000 -0.195 0.000 0.972 158 Q CA 1.244 56.935 55.803 -0.187 0.000 0.847 158 Q CB -0.071 28.582 28.738 -0.142 0.000 0.903 158 Q HN 0.388 nan 8.270 nan 0.000 0.433 159 L N 0.569 121.697 121.223 -0.158 0.000 2.017 159 L HA -0.196 4.145 4.340 0.000 0.000 0.208 159 L C 2.164 179.033 176.870 -0.003 0.000 1.073 159 L CA 1.478 56.306 54.840 -0.020 0.000 0.745 159 L CB -0.348 41.746 42.059 0.059 0.000 0.894 159 L HN 0.264 nan 8.230 nan 0.000 0.432 160 L N -1.069 120.073 121.223 -0.136 0.000 2.012 160 L HA -0.269 4.071 4.340 0.000 0.000 0.210 160 L C 2.544 179.242 176.870 -0.287 0.000 1.073 160 L CA 1.479 56.236 54.840 -0.139 0.000 0.748 160 L CB -0.678 41.268 42.059 -0.189 0.000 0.891 160 L HN 0.327 nan 8.230 nan 0.000 0.431 161 L N -0.901 120.074 121.223 -0.413 0.000 2.083 161 L HA -0.163 4.177 4.340 0.000 0.000 0.209 161 L C 2.957 179.631 176.870 -0.327 0.000 1.083 161 L CA 0.830 55.349 54.840 -0.534 0.000 0.752 161 L CB -0.493 41.251 42.059 -0.525 0.000 0.899 161 L HN 0.241 nan 8.230 nan 0.000 0.433 162 R N -0.020 120.360 120.500 -0.201 0.000 2.091 162 R HA -0.189 4.151 4.340 0.000 0.000 0.238 162 R C 2.229 178.559 176.300 0.049 0.000 1.136 162 R CA 1.377 57.420 56.100 -0.095 0.000 0.959 162 R CB -0.715 29.475 30.300 -0.183 0.000 0.856 162 R HN 0.400 nan 8.270 nan 0.000 0.437 163 R N 0.271 120.754 120.500 -0.028 0.000 2.070 163 R HA -0.099 4.241 4.340 0.000 0.000 0.233 163 R C 2.210 178.275 176.300 -0.391 0.000 1.137 163 R CA 1.522 57.371 56.100 -0.418 0.000 0.945 163 R CB -0.110 29.628 30.300 -0.936 0.000 0.845 163 R HN 0.012 nan 8.270 nan 0.000 0.430 164 M N 0.684 120.076 119.600 -0.347 0.000 2.082 164 M HA -0.203 4.278 4.480 0.000 0.000 0.258 164 M C 2.088 178.276 176.300 -0.186 0.000 1.069 164 M CA 1.814 56.947 55.300 -0.278 0.000 1.102 164 M CB -1.043 31.341 32.600 -0.359 0.000 1.336 164 M HN 0.275 nan 8.290 nan 0.000 0.404 165 E N -0.339 119.760 120.200 -0.169 0.000 2.208 165 E HA -0.026 4.324 4.350 0.000 0.000 0.193 165 E C 1.967 178.539 176.600 -0.046 0.000 0.988 165 E CA 0.929 57.267 56.400 -0.104 0.000 0.828 165 E CB 0.089 29.724 29.700 -0.108 0.000 0.763 165 E HN 0.452 nan 8.360 nan 0.000 0.478 166 A N 1.228 124.040 122.820 -0.013 0.000 1.877 166 A HA -0.146 4.175 4.320 0.000 0.000 0.216 166 A C 2.133 179.756 177.584 0.065 0.000 1.186 166 A CA 1.514 53.599 52.037 0.080 0.000 0.620 166 A CB -0.701 18.418 19.000 0.198 0.000 0.822 166 A HN 0.502 nan 8.150 nan 0.000 0.443 167 I N -2.818 117.745 120.570 -0.011 0.000 3.812 167 I HA 0.147 4.317 4.170 0.000 0.000 0.320 167 I C 0.344 176.484 176.117 0.039 0.000 1.276 167 I CA -0.244 61.069 61.300 0.021 0.000 1.164 167 I CB -0.671 37.283 38.000 -0.076 0.000 1.009 167 I HN 0.114 nan 8.210 nan 0.000 0.431 168 N N 3.384 122.085 118.700 0.002 0.000 2.347 168 N HA -0.165 4.576 4.740 0.000 0.000 0.278 168 N C 0.933 176.472 175.510 0.048 0.000 1.367 168 N CA 0.687 53.737 53.050 0.001 0.000 0.898 168 N CB 0.186 38.652 38.487 -0.034 0.000 1.203 168 N HN 0.368 nan 8.380 nan 0.000 0.491 169 E N 1.604 121.854 120.200 0.084 0.000 2.401 169 E HA -0.119 4.232 4.350 0.000 0.000 0.199 169 E C 0.781 177.423 176.600 0.071 0.000 1.023 169 E CA 0.478 56.959 56.400 0.135 0.000 0.859 169 E CB 0.189 29.949 29.700 0.099 0.000 0.780 169 E HN 0.632 nan 8.360 nan 0.000 0.523 170 S N -0.369 115.342 115.700 0.018 0.000 2.469 170 S HA -0.150 4.321 4.470 0.000 0.000 0.238 170 S C 1.635 176.208 174.600 -0.045 0.000 0.998 170 S CA 1.102 59.300 58.200 -0.005 0.000 0.957 170 S CB 0.010 63.204 63.200 -0.010 0.000 0.764 170 S HN 0.383 nan 8.310 nan 0.000 0.514 171 L N 0.324 121.473 121.223 -0.124 0.000 2.741 171 L HA 0.445 4.785 4.340 0.000 0.000 0.237 171 L C 0.627 177.267 176.870 -0.383 0.000 1.178 171 L CA 0.320 55.018 54.840 -0.236 0.000 0.973 171 L CB -0.812 41.072 42.059 -0.291 0.000 1.255 171 L HN 0.327 nan 8.230 nan 0.000 0.498 172 H N -0.448 118.623 119.070 0.001 0.000 2.674 172 H HA 0.367 4.923 4.556 0.000 0.000 0.235 172 H C -2.515 172.815 175.328 0.003 0.000 1.330 172 H CA -2.036 54.013 56.048 0.002 0.000 1.052 172 H CB 0.013 29.776 29.762 0.002 0.000 1.954 172 H HN 0.467 nan 8.280 nan 0.000 0.566 173 P HA 0.087 nan 4.420 nan 0.000 0.269 173 P C -1.805 175.525 177.300 0.050 0.000 1.215 173 P CA -0.786 62.345 63.100 0.051 0.000 0.780 173 P CB 0.523 32.237 31.700 0.024 0.000 0.898 174 P HA 0.508 nan 4.420 nan 0.000 0.296 174 P C -0.876 176.438 177.300 0.023 0.000 1.295 174 P CA -0.219 62.899 63.100 0.030 0.000 0.754 174 P CB 0.242 31.957 31.700 0.024 0.000 1.311 175 M N 0.000 119.611 119.600 0.018 0.000 2.572 175 M HA 0.000 4.480 4.480 0.000 0.000 0.227 175 M CA 0.000 55.309 55.300 0.015 0.000 0.988 175 M CB 0.000 32.609 32.600 0.014 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411