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_D 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 INESL 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 0.000 176.307 176.300 0.012 0.000 2.045 7 D CA 0.000 54.006 54.000 0.010 0.000 0.868 7 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 8 P HA 0.016 nan 4.420 nan 0.000 0.262 8 P C 1.266 178.605 177.300 0.065 0.000 1.182 8 P CA -0.341 62.813 63.100 0.091 0.000 0.761 8 P CB 1.261 33.047 31.700 0.143 0.000 0.795 9 L N 2.025 123.284 121.223 0.060 0.000 2.046 9 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 9 L C 1.090 178.083 176.870 0.205 0.000 1.077 9 L CA 1.387 56.264 54.840 0.062 0.000 0.747 9 L CB -0.044 42.011 42.059 -0.006 0.000 0.896 9 L HN 0.309 nan 8.230 nan 0.000 0.432 10 L N 0.662 122.020 121.223 0.224 0.000 2.470 10 L HA 0.446 4.786 4.340 -0.000 0.000 0.253 10 L C -2.375 174.581 176.870 0.143 0.000 1.163 10 L CA -2.024 52.941 54.840 0.207 0.000 0.932 10 L CB 0.760 42.961 42.059 0.237 0.000 1.213 10 L HN -0.210 nan 8.230 nan 0.000 0.485 11 P HA 0.223 nan 4.420 nan 0.000 0.261 11 P C 0.877 178.200 177.300 0.038 0.000 1.165 11 P CA 1.421 64.553 63.100 0.054 0.000 0.759 11 P CB 0.665 32.393 31.700 0.047 0.000 0.772 12 G N 2.401 111.187 108.800 -0.023 0.000 2.812 12 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.219 12 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.219 12 G C 1.079 175.957 174.900 -0.037 0.000 1.275 12 G CA 0.390 45.469 45.100 -0.034 0.000 0.769 12 G HN 0.519 nan 8.290 nan 0.000 0.527 13 Y N 2.232 122.485 120.300 -0.078 0.000 2.263 13 Y HA 0.446 4.996 4.550 -0.000 0.000 0.292 13 Y C 1.571 177.415 175.900 -0.094 0.000 1.130 13 Y CA 2.569 60.646 58.100 -0.040 0.000 1.179 13 Y CB 0.168 38.664 38.460 0.061 0.000 0.998 13 Y HN 0.830 nan 8.280 nan 0.000 0.532 14 S N -2.901 112.777 115.700 -0.037 0.000 2.636 14 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 14 S C -0.487 173.980 174.600 -0.222 0.000 1.159 14 S CA -0.697 57.405 58.200 -0.164 0.000 0.815 14 S CB -0.193 63.049 63.200 0.071 0.000 1.130 14 S HN 0.114 nan 8.310 nan 0.000 0.471 15 F N 1.251 121.231 119.950 0.050 0.000 2.731 15 F HA 0.342 4.869 4.527 -0.000 0.000 0.298 15 F C 0.916 176.729 175.800 0.022 0.000 1.106 15 F CA -0.636 57.381 58.000 0.030 0.000 1.329 15 F CB 0.185 39.188 39.000 0.006 0.000 1.100 15 F HN 0.411 nan 8.300 nan 0.000 0.592 16 N N 0.937 119.753 118.700 0.192 0.000 2.353 16 N HA 0.038 4.778 4.740 -0.000 0.000 0.248 16 N C 0.730 176.270 175.510 0.050 0.000 1.240 16 N CA 0.624 53.748 53.050 0.122 0.000 0.862 16 N CB 0.940 39.507 38.487 0.134 0.000 1.086 16 N HN 0.188 nan 8.380 nan 0.000 0.453 17 A N 1.678 124.441 122.820 -0.094 0.000 2.324 17 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 17 A C 0.842 178.181 177.584 -0.409 0.000 1.209 17 A CA 0.110 51.984 52.037 -0.272 0.000 0.918 17 A CB 0.041 18.795 19.000 -0.409 0.000 0.959 17 A HN 0.678 nan 8.150 nan 0.000 0.507 18 H N -1.621 117.468 119.070 0.032 0.000 2.695 18 H HA 0.432 4.988 4.556 -0.000 0.000 0.267 18 H C -0.233 175.138 175.328 0.072 0.000 0.973 18 H CA 0.431 56.491 56.048 0.020 0.000 1.223 18 H CB 0.860 30.624 29.762 0.003 0.000 1.442 18 H HN 0.330 nan 8.280 nan 0.000 0.478 19 L N 1.041 122.388 121.223 0.206 0.000 2.565 19 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 19 L C -1.755 175.239 176.870 0.206 0.000 0.932 19 L CA -0.569 54.403 54.840 0.221 0.000 0.878 19 L CB 2.331 44.511 42.059 0.201 0.000 1.333 19 L HN -0.221 nan 8.230 nan 0.000 0.409 20 V N 3.016 123.094 119.914 0.273 0.000 2.925 20 V HA 0.993 5.113 4.120 -0.000 0.000 0.311 20 V C -0.491 175.736 176.094 0.222 0.000 1.104 20 V CA -0.138 62.344 62.300 0.303 0.000 0.954 20 V CB 1.834 33.934 31.823 0.461 0.000 1.022 20 V HN 0.910 nan 8.190 nan 0.000 0.427 21 A N 1.597 124.401 122.820 -0.028 0.000 2.566 21 A HA 1.071 5.391 4.320 -0.000 0.000 0.292 21 A C -0.293 176.712 177.584 -0.964 0.000 1.112 21 A CA -0.080 51.630 52.037 -0.544 0.000 0.707 21 A CB 2.158 20.968 19.000 -0.317 0.000 1.302 21 A HN 1.684 nan 8.150 nan 0.000 0.409 22 G N -1.294 106.497 108.800 -1.682 0.000 2.600 22 G HA2 0.660 4.620 3.960 -0.000 0.000 0.293 22 G HA3 0.660 4.620 3.960 -0.000 0.000 0.293 22 G C -2.217 172.186 174.900 -0.830 0.000 1.408 22 G CA -0.244 44.188 45.100 -1.114 0.000 0.782 22 G HN 1.709 nan 8.290 nan 0.000 0.482 23 L N -0.305 120.762 121.223 -0.260 0.000 2.386 23 L HA 0.870 5.210 4.340 -0.000 0.000 0.271 23 L C -0.566 176.248 176.870 -0.094 0.000 0.993 23 L CA -0.304 54.439 54.840 -0.162 0.000 0.819 23 L CB 2.518 44.502 42.059 -0.125 0.000 1.294 23 L HN 0.459 nan 8.230 nan 0.000 0.414 24 T N 5.943 120.321 114.554 -0.294 0.000 3.064 24 T HA 0.426 4.776 4.350 -0.000 0.000 0.367 24 T C -2.799 171.524 174.700 -0.628 0.000 1.202 24 T CA -0.729 61.105 62.100 -0.445 0.000 1.133 24 T CB 0.981 69.459 68.868 -0.651 0.000 1.074 24 T HN 0.470 nan 8.240 nan 0.000 0.519 25 P HA 0.409 nan 4.420 nan 0.000 0.274 25 P C -0.457 176.424 177.300 -0.697 0.000 1.504 25 P CA -0.412 61.989 63.100 -1.165 0.000 1.011 25 P CB 0.374 31.267 31.700 -1.346 0.000 1.366 26 I N 3.513 123.858 120.570 -0.376 0.000 2.371 26 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 26 I C 0.878 177.038 176.117 0.072 0.000 1.028 26 I CA -0.237 60.993 61.300 -0.116 0.000 1.345 26 I CB 0.950 38.950 38.000 -0.001 0.000 1.407 26 I HN 0.133 nan 8.210 nan 0.000 0.501 27 E N 5.173 125.399 120.200 0.044 0.000 2.171 27 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 27 E C -0.406 176.244 176.600 0.083 0.000 0.916 27 E CA -0.757 55.711 56.400 0.114 0.000 0.774 27 E CB 2.125 31.877 29.700 0.086 0.000 1.128 27 E HN 0.659 nan 8.360 nan 0.000 0.403 28 A N 3.684 126.565 122.820 0.102 0.000 2.567 28 A HA -0.022 4.298 4.320 -0.000 0.000 0.240 28 A C 0.794 178.421 177.584 0.070 0.000 1.053 28 A CA 0.194 52.282 52.037 0.086 0.000 0.755 28 A CB -0.210 18.843 19.000 0.088 0.000 0.978 28 A HN 0.822 nan 8.150 nan 0.000 0.507 29 N N -0.135 118.606 118.700 0.068 0.000 2.900 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.240 29 N C 0.623 176.169 175.510 0.059 0.000 0.953 29 N CA 1.592 54.681 53.050 0.066 0.000 0.950 29 N CB -1.684 36.839 38.487 0.060 0.000 1.102 29 N HN 1.139 nan 8.380 nan 0.000 0.593 30 G N -0.001 108.828 108.800 0.048 0.000 2.563 30 G HA2 0.425 4.385 3.960 -0.000 0.000 0.283 30 G HA3 0.425 4.385 3.960 -0.000 0.000 0.283 30 G C 1.382 176.311 174.900 0.049 0.000 1.309 30 G CA 0.144 45.267 45.100 0.038 0.000 1.022 30 G HN 0.067 nan 8.290 nan 0.000 0.501 31 V N -0.772 119.171 119.914 0.049 0.000 2.594 31 V HA -0.081 4.039 4.120 -0.000 0.000 0.253 31 V C 2.350 178.518 176.094 0.125 0.000 1.069 31 V CA 1.229 63.587 62.300 0.096 0.000 1.082 31 V CB -0.887 30.986 31.823 0.084 0.000 0.680 31 V HN 0.485 nan 8.190 nan 0.000 0.469 32 L N -0.065 121.132 121.223 -0.043 0.000 2.592 32 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 32 L C 0.927 177.458 176.870 -0.566 0.000 1.127 32 L CA 0.213 54.849 54.840 -0.339 0.000 0.884 32 L CB -0.312 41.570 42.059 -0.295 0.000 1.065 32 L HN 0.211 nan 8.230 nan 0.000 0.457 33 D N 1.657 121.944 120.400 -0.189 0.000 2.671 33 D HA 0.140 4.780 4.640 -0.000 0.000 0.228 33 D C -0.434 175.871 176.300 0.009 0.000 1.102 33 D CA 0.095 54.029 54.000 -0.110 0.000 1.044 33 D CB -0.346 40.467 40.800 0.021 0.000 1.113 33 D HN 0.122 nan 8.370 nan 0.000 0.480 34 F N -1.017 118.938 119.950 0.008 0.000 2.715 34 F HA 0.605 5.132 4.527 -0.000 0.000 0.318 34 F C -1.185 174.583 175.800 -0.053 0.000 1.141 34 F CA -1.795 56.233 58.000 0.047 0.000 0.950 34 F CB 0.483 39.515 39.000 0.052 0.000 1.374 34 F HN -0.272 nan 8.300 nan 0.000 0.477 35 F N 1.878 122.008 119.950 0.299 0.000 2.399 35 F HA 0.567 5.094 4.527 -0.000 0.000 0.334 35 F C 0.206 176.054 175.800 0.079 0.000 1.097 35 F CA -0.702 57.336 58.000 0.063 0.000 1.076 35 F CB 1.336 40.243 39.000 -0.155 0.000 1.162 35 F HN 0.285 nan 8.300 nan 0.000 0.495 36 I N 2.667 123.237 120.570 -0.001 0.000 2.325 36 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 36 I C -0.837 175.092 176.117 -0.313 0.000 1.019 36 I CA -0.180 61.057 61.300 -0.105 0.000 1.302 36 I CB 1.102 38.975 38.000 -0.212 0.000 1.401 36 I HN 0.496 nan 8.210 nan 0.000 0.485 37 D N 6.683 126.988 120.400 -0.158 0.000 2.481 37 D HA 0.344 4.984 4.640 -0.000 0.000 0.246 37 D C -0.722 175.541 176.300 -0.061 0.000 1.109 37 D CA -0.547 53.421 54.000 -0.052 0.000 0.845 37 D CB 0.927 41.796 40.800 0.115 0.000 1.160 37 D HN 0.327 nan 8.370 nan 0.000 0.534 38 R N 5.138 125.607 120.500 -0.053 0.000 2.443 38 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 38 R C -1.793 174.510 176.300 0.005 0.000 1.425 38 R CA -1.454 54.599 56.100 -0.078 0.000 1.300 38 R CB 1.688 31.857 30.300 -0.218 0.000 1.129 38 R HN 0.376 nan 8.270 nan 0.000 0.577 39 P HA -0.165 nan 4.420 nan 0.000 0.216 39 P C 0.631 177.941 177.300 0.018 0.000 1.150 39 P CA 1.289 64.399 63.100 0.016 0.000 0.837 39 P CB 0.416 32.113 31.700 -0.005 0.000 0.786 40 L N -1.438 119.783 121.223 -0.003 0.000 2.791 40 L HA 0.341 4.681 4.340 -0.000 0.000 0.239 40 L C 1.454 178.324 176.870 -0.000 0.000 1.203 40 L CA -0.096 54.743 54.840 -0.001 0.000 1.002 40 L CB -0.663 41.386 42.059 -0.017 0.000 1.295 40 L HN 0.078 nan 8.230 nan 0.000 0.504 41 G N 1.156 109.965 108.800 0.015 0.000 2.578 41 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.284 41 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.284 41 G C -0.246 174.572 174.900 -0.137 0.000 1.283 41 G CA 0.163 45.264 45.100 0.001 0.000 0.944 41 G HN 0.172 nan 8.290 nan 0.000 0.558 42 M N -0.693 118.844 119.600 -0.106 0.000 2.690 42 M HA 0.433 4.913 4.480 -0.000 0.000 0.302 42 M C 1.069 177.395 176.300 0.043 0.000 1.234 42 M CA -0.865 54.386 55.300 -0.082 0.000 0.853 42 M CB 2.502 34.989 32.600 -0.187 0.000 1.748 42 M HN 0.534 nan 8.290 nan 0.000 0.469 43 K N 0.273 120.735 120.400 0.103 0.000 2.288 43 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 43 K C 0.877 177.512 176.600 0.057 0.000 1.048 43 K CA 0.722 57.052 56.287 0.071 0.000 0.956 43 K CB 0.015 32.556 32.500 0.069 0.000 0.746 43 K HN 0.803 nan 8.250 nan 0.000 0.461 44 G N -0.501 108.408 108.800 0.180 0.000 2.887 44 G HA2 0.398 4.358 3.960 -0.000 0.000 0.277 44 G HA3 0.398 4.358 3.960 -0.000 0.000 0.277 44 G C -1.284 173.682 174.900 0.109 0.000 1.346 44 G CA -0.647 44.468 45.100 0.026 0.000 1.058 44 G HN -0.060 nan 8.290 nan 0.000 0.535 45 Y N -0.839 119.311 120.300 -0.250 0.000 2.352 45 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 45 Y C 0.572 176.482 175.900 0.018 0.000 1.166 45 Y CA -0.362 57.552 58.100 -0.311 0.000 1.182 45 Y CB 1.660 39.497 38.460 -1.039 0.000 1.216 45 Y HN 0.093 nan 8.280 nan 0.000 0.474 46 I N 3.983 124.822 120.570 0.448 0.000 2.498 46 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 46 I C -1.199 175.305 176.117 0.645 0.000 1.032 46 I CA -0.700 60.964 61.300 0.605 0.000 1.073 46 I CB 1.841 40.163 38.000 0.537 0.000 1.251 46 I HN 0.349 nan 8.210 nan 0.000 0.426 47 L N 6.297 127.952 121.223 0.720 0.000 2.333 47 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 47 L C -0.422 176.861 176.870 0.688 0.000 1.004 47 L CA -0.478 54.758 54.840 0.660 0.000 0.820 47 L CB 1.694 44.183 42.059 0.717 0.000 1.247 47 L HN 0.535 nan 8.230 nan 0.000 0.416 48 N N 4.307 123.311 118.700 0.506 0.000 2.407 48 N HA 0.383 5.123 4.740 -0.000 0.000 0.277 48 N C -1.735 173.862 175.510 0.146 0.000 0.995 48 N CA -0.499 52.778 53.050 0.379 0.000 0.903 48 N CB 2.166 40.824 38.487 0.285 0.000 1.218 48 N HN 0.413 nan 8.380 nan 0.000 0.487 49 L N 3.038 124.214 121.223 -0.077 0.000 2.313 49 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 49 L C -0.452 176.409 176.870 -0.015 0.000 1.013 49 L CA -0.190 54.473 54.840 -0.295 0.000 0.816 49 L CB 1.489 42.951 42.059 -0.995 0.000 1.236 49 L HN 0.418 nan 8.230 nan 0.000 0.419 50 T N 6.657 121.273 114.554 0.104 0.000 2.780 50 T HA 0.316 4.666 4.350 -0.000 0.000 0.294 50 T C 1.393 176.168 174.700 0.124 0.000 0.949 50 T CA 0.110 62.353 62.100 0.239 0.000 1.074 50 T CB 0.384 69.494 68.868 0.402 0.000 0.910 50 T HN 0.672 nan 8.240 nan 0.000 0.501 51 I N 0.101 120.743 120.570 0.119 0.000 3.939 51 I HA 0.499 4.669 4.170 -0.000 0.000 0.313 51 I C 0.575 176.726 176.117 0.058 0.000 1.274 51 I CA -0.197 61.147 61.300 0.074 0.000 1.301 51 I CB 0.467 38.508 38.000 0.069 0.000 1.105 51 I HN 0.262 nan 8.210 nan 0.000 0.427 52 R N 0.968 121.522 120.500 0.091 0.000 2.566 52 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 52 R C -0.218 176.159 176.300 0.128 0.000 1.071 52 R CA 0.067 56.168 56.100 0.002 0.000 0.915 52 R CB 2.095 32.231 30.300 -0.273 0.000 1.228 52 R HN 0.413 nan 8.270 nan 0.000 0.449 53 G N 1.635 110.487 108.800 0.086 0.000 2.593 53 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 53 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 53 G C -1.078 173.927 174.900 0.175 0.000 1.312 53 G CA -0.529 44.654 45.100 0.139 0.000 0.896 53 G HN 0.499 nan 8.290 nan 0.000 0.574 54 Q N -0.966 118.914 119.800 0.133 0.000 2.379 54 Q HA 0.618 4.958 4.340 -0.000 0.000 0.278 54 Q C -0.021 175.763 176.000 -0.361 0.000 1.068 54 Q CA -0.425 55.347 55.803 -0.050 0.000 0.816 54 Q CB 2.346 31.009 28.738 -0.123 0.000 1.387 54 Q HN 1.273 nan 8.270 nan 0.000 0.413 55 G N -0.020 108.297 108.800 -0.806 0.000 2.533 55 G HA2 0.601 4.561 3.960 -0.000 0.000 0.304 55 G HA3 0.601 4.561 3.960 -0.000 0.000 0.304 55 G C -1.654 172.894 174.900 -0.587 0.000 1.263 55 G CA -0.515 43.771 45.100 -1.356 0.000 0.964 55 G HN 0.348 nan 8.290 nan 0.000 0.479 56 V N 1.236 120.924 119.914 -0.378 0.000 2.448 56 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 56 V C -0.726 175.470 176.094 0.170 0.000 1.025 56 V CA -0.550 61.723 62.300 -0.044 0.000 0.859 56 V CB 1.427 33.259 31.823 0.016 0.000 0.988 56 V HN 0.523 nan 8.190 nan 0.000 0.431 57 V N 7.608 127.705 119.914 0.304 0.000 2.398 57 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 57 V C 0.060 176.526 176.094 0.620 0.000 1.026 57 V CA -0.669 61.968 62.300 0.563 0.000 0.868 57 V CB 1.528 33.737 31.823 0.644 0.000 0.982 57 V HN 0.905 nan 8.190 nan 0.000 0.443 58 K N 3.698 124.418 120.400 0.533 0.000 2.203 58 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 58 K C -0.596 175.954 176.600 -0.082 0.000 0.944 58 K CA -0.819 55.595 56.287 0.212 0.000 0.829 58 K CB 1.696 34.277 32.500 0.134 0.000 1.125 58 K HN 0.594 nan 8.250 nan 0.000 0.430 59 N N 2.528 120.940 118.700 -0.480 0.000 2.812 59 N HA 0.000 4.740 4.740 -0.000 0.000 0.262 59 N C -1.389 173.843 175.510 -0.464 0.000 1.241 59 N CA -0.094 52.585 53.050 -0.618 0.000 0.854 59 N CB 0.966 38.666 38.487 -1.313 0.000 1.506 59 N HN 0.713 nan 8.380 nan 0.000 0.576 60 Q N 1.801 121.430 119.800 -0.284 0.000 2.453 60 Q HA -0.231 4.109 4.340 -0.000 0.000 0.330 60 Q C 0.868 176.762 176.000 -0.176 0.000 1.417 60 Q CA 1.219 56.902 55.803 -0.200 0.000 0.902 60 Q CB -1.561 27.080 28.738 -0.162 0.000 1.154 60 Q HN 1.069 nan 8.270 nan 0.000 0.395 61 G N -0.553 108.140 108.800 -0.178 0.000 2.267 61 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 61 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 61 G C 0.232 175.073 174.900 -0.097 0.000 0.998 61 G CA 0.546 45.569 45.100 -0.128 0.000 0.620 61 G HN 0.394 nan 8.290 nan 0.000 0.529 62 R N 0.848 121.273 120.500 -0.126 0.000 2.500 62 R HA 0.672 5.012 4.340 -0.000 0.000 0.275 62 R C 0.024 176.365 176.300 0.069 0.000 1.051 62 R CA -0.195 55.891 56.100 -0.022 0.000 1.088 62 R CB 0.924 31.230 30.300 0.010 0.000 1.063 62 R HN 0.430 nan 8.270 nan 0.000 0.511 63 E N 0.981 121.306 120.200 0.209 0.000 2.312 63 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 63 E C -1.645 175.196 176.600 0.403 0.000 0.894 63 E CA -0.768 55.804 56.400 0.286 0.000 0.773 63 E CB 2.217 31.991 29.700 0.124 0.000 1.241 63 E HN 0.262 nan 8.360 nan 0.000 0.432 64 F N 1.257 121.333 119.950 0.209 0.000 2.596 64 F HA 0.369 4.895 4.527 -0.000 0.000 0.311 64 F C -1.774 174.048 175.800 0.037 0.000 1.116 64 F CA -0.680 57.349 58.000 0.048 0.000 0.957 64 F CB 1.309 40.231 39.000 -0.130 0.000 1.250 64 F HN 0.188 nan 8.300 nan 0.000 0.444 65 V N 5.104 124.412 119.914 -1.011 0.000 2.347 65 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 65 V C -0.289 175.291 176.094 -0.857 0.000 1.021 65 V CA -0.799 61.113 62.300 -0.647 0.000 0.847 65 V CB 0.806 32.434 31.823 -0.325 0.000 0.990 65 V HN 0.978 nan 8.190 nan 0.000 0.444 66 C N 6.148 125.237 119.300 -0.352 0.000 2.369 66 C HA 0.804 5.264 4.460 -0.000 0.000 0.358 66 C C 0.221 175.213 174.990 0.004 0.000 1.274 66 C CA -1.173 57.849 59.018 0.007 0.000 1.935 66 C CB 0.018 27.924 27.740 0.276 0.000 2.431 66 C HN 0.847 nan 8.230 nan 0.000 0.545 67 R N 1.803 122.344 120.500 0.068 0.000 2.828 67 R HA 0.571 4.911 4.340 -0.000 0.000 0.264 67 R C -2.971 173.384 176.300 0.092 0.000 1.022 67 R CA -2.268 53.862 56.100 0.051 0.000 1.021 67 R CB -0.211 30.094 30.300 0.008 0.000 1.163 67 R HN 0.358 nan 8.270 nan 0.000 0.494 68 P HA -0.088 nan 4.420 nan 0.000 0.259 68 P C 0.696 178.009 177.300 0.022 0.000 1.163 68 P CA 1.780 64.917 63.100 0.063 0.000 0.760 68 P CB 0.159 31.881 31.700 0.036 0.000 0.762 69 G N 2.055 110.856 108.800 0.002 0.000 2.195 69 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 69 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 69 G C -0.093 174.729 174.900 -0.130 0.000 0.984 69 G CA -0.326 44.740 45.100 -0.057 0.000 0.633 69 G HN 0.500 nan 8.290 nan 0.000 0.525 70 D N 0.574 120.936 120.400 -0.064 0.000 2.350 70 D HA 0.535 5.175 4.640 -0.000 0.000 0.249 70 D C 0.594 176.836 176.300 -0.096 0.000 1.119 70 D CA 0.274 54.203 54.000 -0.119 0.000 0.886 70 D CB 1.122 42.010 40.800 0.145 0.000 1.195 70 D HN 0.337 nan 8.370 nan 0.000 0.437 71 I N 2.883 123.331 120.570 -0.202 0.000 2.389 71 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 71 I C -0.619 175.615 176.117 0.194 0.000 0.999 71 I CA -0.787 60.537 61.300 0.041 0.000 1.129 71 I CB 1.210 39.316 38.000 0.178 0.000 1.288 71 I HN -0.008 nan 8.210 nan 0.000 0.444 72 L N 6.901 128.277 121.223 0.254 0.000 2.325 72 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 72 L C -0.678 176.281 176.870 0.148 0.000 1.023 72 L CA -0.516 54.443 54.840 0.199 0.000 0.811 72 L CB 1.649 43.817 42.059 0.182 0.000 1.249 72 L HN 0.389 nan 8.230 nan 0.000 0.431 73 L N 3.304 124.464 121.223 -0.105 0.000 2.343 73 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 73 L C -1.474 175.258 176.870 -0.229 0.000 0.996 73 L CA 0.054 54.787 54.840 -0.179 0.000 0.831 73 L CB 0.697 42.367 42.059 -0.649 0.000 1.232 73 L HN 0.278 nan 8.230 nan 0.000 0.413 74 F N 6.984 126.951 119.950 0.029 0.000 2.308 74 F HA 0.556 5.083 4.527 -0.000 0.000 0.370 74 F C -1.947 173.843 175.800 -0.017 0.000 1.100 74 F CA -1.963 56.029 58.000 -0.012 0.000 1.108 74 F CB 0.758 39.671 39.000 -0.146 0.000 1.293 74 F HN 0.424 nan 8.300 nan 0.000 0.478 75 P HA 0.143 nan 4.420 nan 0.000 0.274 75 P C -2.577 174.552 177.300 -0.286 0.000 1.260 75 P CA -1.226 61.658 63.100 -0.360 0.000 0.793 75 P CB 0.062 31.610 31.700 -0.253 0.000 1.048 76 P HA 0.057 nan 4.420 nan 0.000 0.268 76 P C 0.965 178.213 177.300 -0.086 0.000 1.205 76 P CA 1.215 64.177 63.100 -0.231 0.000 0.771 76 P CB -0.044 31.487 31.700 -0.281 0.000 0.858 77 G N 1.078 109.875 108.800 -0.005 0.000 2.257 77 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 77 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 77 G C 0.398 175.341 174.900 0.072 0.000 0.984 77 G CA 0.467 45.579 45.100 0.020 0.000 0.626 77 G HN 0.629 nan 8.290 nan 0.000 0.540 78 E N 0.541 120.811 120.200 0.118 0.000 2.404 78 E HA 0.488 4.838 4.350 -0.000 0.000 0.261 78 E C 1.016 177.786 176.600 0.282 0.000 1.074 78 E CA -0.508 55.997 56.400 0.175 0.000 0.917 78 E CB 0.191 30.006 29.700 0.191 0.000 0.965 78 E HN 0.375 nan 8.360 nan 0.000 0.433 79 I N 3.751 124.463 120.570 0.237 0.000 2.692 79 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 79 I C 0.346 176.691 176.117 0.381 0.000 1.159 79 I CA 0.465 61.913 61.300 0.246 0.000 1.423 79 I CB 0.333 38.416 38.000 0.139 0.000 1.380 79 I HN 0.438 nan 8.210 nan 0.000 0.580 80 H N 4.701 123.848 119.070 0.128 0.000 2.547 80 H HA 0.392 4.948 4.556 -0.000 0.000 0.342 80 H C -1.302 173.982 175.328 -0.073 0.000 1.048 80 H CA -0.743 55.309 56.048 0.007 0.000 1.204 80 H CB 1.644 31.245 29.762 -0.267 0.000 1.493 80 H HN 0.575 nan 8.280 nan 0.000 0.511 81 H N 3.684 122.730 119.070 -0.039 0.000 3.278 81 H HA 0.243 4.799 4.556 -0.000 0.000 0.326 81 H C -1.867 173.587 175.328 0.210 0.000 1.113 81 H CA -0.511 55.516 56.048 -0.035 0.000 1.553 81 H CB 0.415 30.217 29.762 0.067 0.000 1.997 81 H HN 0.599 nan 8.280 nan 0.000 0.456 82 Y N 1.934 122.306 120.300 0.120 0.000 2.662 82 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 82 Y C -0.477 175.372 175.900 -0.085 0.000 1.185 82 Y CA -0.705 57.514 58.100 0.199 0.000 1.074 82 Y CB 0.688 39.265 38.460 0.196 0.000 1.330 82 Y HN 0.774 nan 8.280 nan 0.000 0.458 83 G N 0.566 109.147 108.800 -0.365 0.000 2.548 83 G HA2 0.459 4.419 3.960 -0.000 0.000 0.301 83 G HA3 0.459 4.419 3.960 -0.000 0.000 0.301 83 G C -1.942 172.574 174.900 -0.641 0.000 1.349 83 G CA -1.445 43.144 45.100 -0.852 0.000 0.792 83 G HN 0.863 nan 8.290 nan 0.000 0.481 84 R N 0.104 120.440 120.500 -0.274 0.000 2.640 84 R HA 0.066 4.406 4.340 -0.000 0.000 0.270 84 R C -0.210 176.041 176.300 -0.083 0.000 1.024 84 R CA -0.401 55.676 56.100 -0.038 0.000 1.085 84 R CB 0.163 30.529 30.300 0.109 0.000 0.963 84 R HN 0.619 nan 8.270 nan 0.000 0.426 85 H N 6.394 125.390 119.070 -0.124 0.000 2.848 85 H HA 0.067 4.623 4.556 -0.000 0.000 0.317 85 H C -1.613 173.737 175.328 0.038 0.000 1.046 85 H CA -1.943 54.081 56.048 -0.040 0.000 1.470 85 H CB 1.540 31.244 29.762 -0.097 0.000 1.483 85 H HN 0.533 nan 8.280 nan 0.000 0.548 86 P HA -0.181 nan 4.420 nan 0.000 0.218 86 P C 0.421 177.867 177.300 0.244 0.000 1.146 86 P CA 1.403 64.607 63.100 0.173 0.000 0.820 86 P CB 0.356 32.102 31.700 0.076 0.000 0.778 87 E N -0.961 119.499 120.200 0.434 0.000 2.474 87 E HA 0.264 4.614 4.350 -0.000 0.000 0.195 87 E C 0.608 177.248 176.600 0.066 0.000 1.039 87 E CA -0.364 56.142 56.400 0.175 0.000 0.881 87 E CB 0.220 29.969 29.700 0.081 0.000 0.970 87 E HN 0.199 nan 8.360 nan 0.000 0.486 88 A N 0.928 123.812 122.820 0.106 0.000 2.306 88 A HA 0.317 4.637 4.320 -0.000 0.000 0.314 88 A C 0.878 178.516 177.584 0.091 0.000 1.164 88 A CA -0.581 51.490 52.037 0.058 0.000 0.822 88 A CB 0.785 19.826 19.000 0.069 0.000 1.130 88 A HN -0.018 nan 8.150 nan 0.000 0.496 89 R N 0.729 121.270 120.500 0.068 0.000 2.148 89 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 89 R C 0.512 176.881 176.300 0.115 0.000 1.103 89 R CA 1.488 57.634 56.100 0.075 0.000 0.983 89 R CB -0.257 30.071 30.300 0.047 0.000 0.874 89 R HN 0.931 nan 8.270 nan 0.000 0.451 90 E N -1.842 118.446 120.200 0.147 0.000 2.439 90 E HA 0.099 4.449 4.350 -0.000 0.000 0.279 90 E C -1.560 175.259 176.600 0.366 0.000 1.077 90 E CA -0.798 55.750 56.400 0.247 0.000 0.849 90 E CB 0.714 30.587 29.700 0.287 0.000 1.408 90 E HN -0.042 nan 8.360 nan 0.000 0.457 91 W N 1.839 123.277 121.300 0.231 0.000 2.534 91 W HA 0.460 5.120 4.660 -0.000 0.000 0.292 91 W C -2.244 174.508 176.519 0.388 0.000 1.027 91 W CA -0.936 56.553 57.345 0.239 0.000 1.304 91 W CB 0.264 29.811 29.460 0.144 0.000 1.187 91 W HN 0.362 nan 8.180 nan 0.000 0.356 92 Y N 6.349 126.635 120.300 -0.024 0.000 2.326 92 Y HA 0.387 4.937 4.550 -0.000 0.000 0.337 92 Y C 0.892 176.626 175.900 -0.277 0.000 1.023 92 Y CA -0.409 57.579 58.100 -0.187 0.000 1.143 92 Y CB 0.704 39.122 38.460 -0.071 0.000 1.183 92 Y HN 0.405 nan 8.280 nan 0.000 0.485 93 H N 1.301 120.160 119.070 -0.351 0.000 2.930 93 H HA 0.531 5.087 4.556 -0.000 0.000 0.371 93 H C -1.587 173.695 175.328 -0.076 0.000 1.169 93 H CA -1.170 54.702 56.048 -0.293 0.000 1.157 93 H CB 1.460 30.847 29.762 -0.625 0.000 1.789 93 H HN 0.620 nan 8.280 nan 0.000 0.547 94 Q N 1.598 121.459 119.800 0.103 0.000 2.257 94 Q HA 0.370 4.710 4.340 -0.000 0.000 0.262 94 Q C -0.731 175.536 176.000 0.446 0.000 0.997 94 Q CA -0.929 54.973 55.803 0.164 0.000 0.873 94 Q CB 2.561 31.453 28.738 0.256 0.000 1.312 94 Q HN 0.715 nan 8.270 nan 0.000 0.450 95 W N -0.144 121.348 121.300 0.320 0.000 3.127 95 W HA 0.706 5.366 4.660 -0.000 0.000 0.330 95 W C -1.925 174.788 176.519 0.322 0.000 1.187 95 W CA -1.011 56.556 57.345 0.371 0.000 1.198 95 W CB 0.401 30.012 29.460 0.252 0.000 1.408 95 W HN 0.281 nan 8.180 nan 0.000 0.529 96 V N 3.296 123.595 119.914 0.641 0.000 2.483 96 V HA 0.232 4.352 4.120 -0.000 0.000 0.297 96 V C -1.433 175.159 176.094 0.830 0.000 1.027 96 V CA -0.598 61.986 62.300 0.474 0.000 0.855 96 V CB 1.663 33.590 31.823 0.173 0.000 0.995 96 V HN 0.468 nan 8.190 nan 0.000 0.424 97 Y N 7.793 128.478 120.300 0.643 0.000 2.342 97 Y HA 0.779 5.329 4.550 -0.000 0.000 0.338 97 Y C -0.767 175.450 175.900 0.528 0.000 0.965 97 Y CA -2.067 56.355 58.100 0.537 0.000 1.159 97 Y CB 1.167 39.892 38.460 0.442 0.000 1.157 97 Y HN 0.610 nan 8.280 nan 0.000 0.486 98 F N 3.262 123.292 119.950 0.133 0.000 2.685 98 F HA 0.771 5.298 4.527 -0.000 0.000 0.315 98 F C -1.671 174.148 175.800 0.033 0.000 1.126 98 F CA -1.657 56.367 58.000 0.039 0.000 0.950 98 F CB 1.445 40.547 39.000 0.170 0.000 1.360 98 F HN 0.232 nan 8.300 nan 0.000 0.469 99 R N 2.248 122.843 120.500 0.157 0.000 2.360 99 R HA 0.455 4.795 4.340 -0.000 0.000 0.318 99 R C -2.796 173.543 176.300 0.065 0.000 0.950 99 R CA -1.790 54.343 56.100 0.055 0.000 0.837 99 R CB 1.631 31.959 30.300 0.047 0.000 1.165 99 R HN 0.454 nan 8.270 nan 0.000 0.458 100 P HA 0.114 nan 4.420 nan 0.000 0.274 100 P C -0.578 176.225 177.300 -0.829 0.000 1.237 100 P CA -0.363 62.518 63.100 -0.365 0.000 0.793 100 P CB 1.019 32.671 31.700 -0.079 0.000 0.977 101 R N 0.522 120.001 120.500 -1.702 0.000 2.615 101 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 101 R C 1.738 177.389 176.300 -1.082 0.000 1.081 101 R CA -0.167 55.154 56.100 -1.298 0.000 1.154 101 R CB 0.173 29.519 30.300 -1.590 0.000 1.063 101 R HN 0.504 nan 8.270 nan 0.000 0.519 102 A N 2.129 124.545 122.820 -0.673 0.000 1.903 102 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 102 A C 1.695 178.889 177.584 -0.649 0.000 1.191 102 A CA 1.838 53.537 52.037 -0.564 0.000 0.638 102 A CB -0.857 18.031 19.000 -0.187 0.000 0.823 102 A HN 0.875 nan 8.150 nan 0.000 0.451 103 Y N -4.222 115.804 120.300 -0.458 0.000 2.553 103 Y HA 0.123 4.673 4.550 -0.000 0.000 0.303 103 Y C 1.462 176.966 175.900 -0.661 0.000 1.194 103 Y CA -0.669 57.168 58.100 -0.439 0.000 1.305 103 Y CB -0.492 37.783 38.460 -0.307 0.000 1.045 103 Y HN 0.333 nan 8.280 nan 0.000 0.514 104 W N 0.668 121.298 121.300 -1.116 0.000 2.523 104 W HA -0.007 4.653 4.660 -0.000 0.000 0.278 104 W C 2.029 178.238 176.519 -0.517 0.000 1.236 104 W CA 0.659 57.455 57.345 -0.916 0.000 1.306 104 W CB -0.997 28.151 29.460 -0.520 0.000 1.101 104 W HN 0.264 nan 8.180 nan 0.000 0.577 105 H N 0.348 119.355 119.070 -0.104 0.000 2.330 105 H HA -0.225 4.331 4.556 -0.000 0.000 0.290 105 H C 1.633 176.970 175.328 0.016 0.000 1.111 105 H CA 1.969 58.008 56.048 -0.015 0.000 1.226 105 H CB -0.932 28.825 29.762 -0.009 0.000 1.355 105 H HN 0.299 nan 8.280 nan 0.000 0.485 106 E N -0.568 119.652 120.200 0.034 0.000 2.409 106 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 106 E C 0.954 177.756 176.600 0.337 0.000 1.024 106 E CA 0.280 56.753 56.400 0.121 0.000 0.861 106 E CB 0.044 29.793 29.700 0.081 0.000 0.788 106 E HN 0.564 nan 8.360 nan 0.000 0.521 107 W N -0.629 120.789 121.300 0.196 0.000 3.127 107 W HA 0.252 4.912 4.660 -0.000 0.000 0.344 107 W C 0.919 177.620 176.519 0.303 0.000 1.151 107 W CA -0.251 57.202 57.345 0.179 0.000 1.765 107 W CB -0.093 29.417 29.460 0.084 0.000 1.085 107 W HN -0.027 nan 8.180 nan 0.000 0.596 108 L N 1.247 122.730 121.223 0.433 0.000 2.818 108 L HA 0.215 4.555 4.340 -0.000 0.000 0.243 108 L C 0.392 177.400 176.870 0.230 0.000 1.185 108 L CA 0.132 55.131 54.840 0.265 0.000 0.988 108 L CB -0.239 41.928 42.059 0.181 0.000 1.292 108 L HN -0.229 nan 8.230 nan 0.000 0.519 109 N N 0.455 119.374 118.700 0.366 0.000 3.301 109 N HA 0.069 4.809 4.740 -0.000 0.000 0.289 109 N C -0.725 175.018 175.510 0.387 0.000 1.343 109 N CA -0.193 53.029 53.050 0.287 0.000 1.136 109 N CB 0.246 38.861 38.487 0.214 0.000 1.402 109 N HN 0.066 nan 8.380 nan 0.000 0.516 110 W N 1.259 122.607 121.300 0.081 0.000 2.184 110 W HA 0.323 4.983 4.660 0.000 0.000 0.338 110 W C -1.605 174.940 176.519 0.043 0.000 1.257 110 W CA -2.008 55.366 57.345 0.049 0.000 1.243 110 W CB -1.065 28.424 29.460 0.048 0.000 1.122 110 W HN 0.187 nan 8.180 nan 0.000 0.585 111 P HA 0.093 nan 4.420 nan 0.000 0.269 111 P C -0.416 176.967 177.300 0.139 0.000 1.215 111 P CA -0.007 63.183 63.100 0.151 0.000 0.780 111 P CB 0.540 32.309 31.700 0.115 0.000 0.898 112 S N 0.403 116.123 115.700 0.033 0.000 2.621 112 S HA 0.473 4.943 4.470 -0.000 0.000 0.302 112 S C 1.098 175.554 174.600 -0.239 0.000 1.093 112 S CA -0.761 57.399 58.200 -0.067 0.000 1.017 112 S CB 0.961 64.143 63.200 -0.031 0.000 1.077 112 S HN 0.457 nan 8.310 nan 0.000 0.517 113 I N -1.730 118.530 120.570 -0.517 0.000 2.852 113 I HA 0.368 4.538 4.170 -0.000 0.000 0.264 113 I C -0.411 175.376 176.117 -0.550 0.000 1.179 113 I CA 0.000 60.796 61.300 -0.841 0.000 1.480 113 I CB -0.351 36.680 38.000 -1.615 0.000 1.111 113 I HN 0.561 nan 8.210 nan 0.000 0.441 114 F N -1.100 118.760 119.950 -0.151 0.000 2.769 114 F HA 0.777 5.304 4.527 -0.000 0.000 0.313 114 F C 0.224 175.989 175.800 -0.058 0.000 1.146 114 F CA -1.573 56.380 58.000 -0.078 0.000 0.934 114 F CB 0.054 39.027 39.000 -0.046 0.000 1.283 114 F HN 0.077 nan 8.300 nan 0.000 0.443 115 A N 1.264 124.227 122.820 0.238 0.000 5.251 115 A HA -0.374 3.946 4.320 -0.000 0.000 0.334 115 A C 0.740 178.383 177.584 0.099 0.000 1.764 115 A CA 1.921 54.036 52.037 0.130 0.000 0.708 115 A CB -1.917 17.149 19.000 0.110 0.000 1.420 115 A HN 1.420 nan 8.150 nan 0.000 0.394 116 N N -0.448 118.304 118.700 0.087 0.000 2.553 116 N HA 0.301 5.040 4.740 -0.000 0.000 0.298 116 N C -0.947 174.558 175.510 -0.008 0.000 1.596 116 N CA 0.494 53.567 53.050 0.040 0.000 0.910 116 N CB 0.295 38.800 38.487 0.029 0.000 1.336 116 N HN 0.601 nan 8.380 nan 0.000 0.497 117 T N 0.149 114.681 114.554 -0.036 0.000 2.781 117 T HA 0.305 4.655 4.350 -0.000 0.000 0.305 117 T C 0.700 175.265 174.700 -0.227 0.000 1.001 117 T CA -0.456 61.498 62.100 -0.243 0.000 0.950 117 T CB 1.219 69.906 68.868 -0.303 0.000 0.955 117 T HN 0.266 nan 8.240 nan 0.000 0.471 118 G N 2.060 110.769 108.800 -0.152 0.000 2.569 118 G HA2 0.524 4.484 3.960 -0.000 0.000 0.249 118 G HA3 0.524 4.484 3.960 -0.000 0.000 0.249 118 G C -1.090 173.963 174.900 0.254 0.000 1.216 118 G CA -0.258 44.896 45.100 0.089 0.000 0.845 118 G HN 0.616 nan 8.290 nan 0.000 0.568 119 F N 0.781 120.902 119.950 0.285 0.000 2.596 119 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 119 F C -2.030 173.926 175.800 0.261 0.000 1.116 119 F CA -1.520 56.596 58.000 0.194 0.000 0.957 119 F CB 2.190 41.088 39.000 -0.170 0.000 1.250 119 F HN 0.417 nan 8.300 nan 0.000 0.444 120 F N 6.884 126.342 119.950 -0.820 0.000 2.730 120 F HA 0.482 5.009 4.527 -0.000 0.000 0.335 120 F C -1.473 173.743 175.800 -0.973 0.000 1.212 120 F CA -0.692 56.785 58.000 -0.871 0.000 1.016 120 F CB 1.095 39.516 39.000 -0.965 0.000 1.290 120 F HN 0.604 nan 8.300 nan 0.000 0.495 121 R N 7.417 127.150 120.500 -1.278 0.000 2.275 121 R HA 0.564 4.904 4.340 -0.000 0.000 0.326 121 R C -2.744 172.935 176.300 -1.035 0.000 0.973 121 R CA -1.636 53.900 56.100 -0.941 0.000 0.854 121 R CB 1.049 31.145 30.300 -0.340 0.000 1.156 121 R HN 0.355 nan 8.270 nan 0.000 0.487 122 P HA 0.068 nan 4.420 nan 0.000 0.272 122 P C -0.815 176.292 177.300 -0.322 0.000 1.240 122 P CA -0.305 62.285 63.100 -0.850 0.000 0.791 122 P CB 0.632 31.972 31.700 -0.601 0.000 0.978 123 D N 0.329 120.654 120.400 -0.125 0.000 2.354 123 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 123 D C 1.673 177.994 176.300 0.035 0.000 1.250 123 D CA 0.176 54.175 54.000 -0.003 0.000 0.911 123 D CB 0.238 41.110 40.800 0.119 0.000 1.163 123 D HN 0.497 nan 8.370 nan 0.000 0.456 124 E N 0.006 120.224 120.200 0.030 0.000 2.338 124 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 124 E C 1.770 178.397 176.600 0.046 0.000 1.007 124 E CA 1.425 57.840 56.400 0.025 0.000 0.849 124 E CB -0.408 29.299 29.700 0.013 0.000 0.774 124 E HN 0.509 nan 8.360 nan 0.000 0.506 125 A N -0.365 122.501 122.820 0.077 0.000 1.975 125 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 125 A C 2.016 179.598 177.584 -0.004 0.000 1.170 125 A CA 1.424 53.479 52.037 0.029 0.000 0.656 125 A CB -0.216 18.791 19.000 0.011 0.000 0.821 125 A HN 0.575 nan 8.150 nan 0.000 0.449 126 H N -1.489 117.638 119.070 0.094 0.000 2.595 126 H HA 0.086 4.642 4.556 -0.000 0.000 0.265 126 H C 1.990 177.511 175.328 0.321 0.000 0.953 126 H CA 0.734 56.909 56.048 0.212 0.000 1.197 126 H CB 0.138 30.126 29.762 0.376 0.000 1.438 126 H HN 0.452 nan 8.280 nan 0.000 0.531 127 Q N 1.061 121.032 119.800 0.286 0.000 2.096 127 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 127 Q C -0.801 175.314 176.000 0.192 0.000 0.993 127 Q CA 1.898 57.820 55.803 0.199 0.000 0.862 127 Q CB -0.966 27.808 28.738 0.060 0.000 0.915 127 Q HN 0.391 nan 8.270 nan 0.000 0.416 128 P HA -0.149 nan 4.420 nan 0.000 0.216 128 P C 0.940 178.297 177.300 0.095 0.000 1.150 128 P CA 1.794 64.946 63.100 0.087 0.000 0.837 128 P CB -0.287 31.444 31.700 0.052 0.000 0.786 129 H N -1.579 117.503 119.070 0.020 0.000 2.326 129 H HA -0.084 4.472 4.556 0.000 0.000 0.301 129 H C 1.654 176.929 175.328 -0.088 0.000 1.081 129 H CA 1.592 57.593 56.048 -0.078 0.000 1.334 129 H CB -0.825 28.824 29.762 -0.189 0.000 1.385 129 H HN -0.023 nan 8.280 nan 0.000 0.504 130 F N 0.309 120.333 119.950 0.123 0.000 2.186 130 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 130 F C 2.803 178.647 175.800 0.072 0.000 1.090 130 F CA 1.331 59.393 58.000 0.104 0.000 1.307 130 F CB -0.368 38.758 39.000 0.210 0.000 1.019 130 F HN 0.159 nan 8.300 nan 0.000 0.489 131 S N -0.590 115.234 115.700 0.207 0.000 2.383 131 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 131 S C 1.659 176.331 174.600 0.119 0.000 1.026 131 S CA 1.531 59.818 58.200 0.144 0.000 0.981 131 S CB -0.426 62.824 63.200 0.084 0.000 0.818 131 S HN 0.468 nan 8.310 nan 0.000 0.472 132 D N 1.241 121.656 120.400 0.026 0.000 2.103 132 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 132 D C 1.928 178.205 176.300 -0.038 0.000 0.978 132 D CA 0.679 54.668 54.000 -0.018 0.000 0.829 132 D CB -0.255 40.502 40.800 -0.072 0.000 0.981 132 D HN 0.189 nan 8.370 nan 0.000 0.464 133 L N -0.374 120.769 121.223 -0.134 0.000 2.079 133 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 133 L C 2.052 178.928 176.870 0.009 0.000 1.081 133 L CA 1.173 55.933 54.840 -0.132 0.000 0.752 133 L CB -0.426 41.474 42.059 -0.265 0.000 0.896 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 F N 0.338 120.278 119.950 -0.017 0.000 2.234 134 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 134 F C 2.212 178.012 175.800 0.001 0.000 1.087 134 F CA 1.467 59.485 58.000 0.031 0.000 1.340 134 F CB -0.311 38.744 39.000 0.093 0.000 1.031 134 F HN 0.057 nan 8.300 nan 0.000 0.500 135 G N -0.915 107.995 108.800 0.183 0.000 2.421 135 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 135 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 135 G C 1.452 176.345 174.900 -0.011 0.000 1.143 135 G CA 0.460 45.614 45.100 0.089 0.000 0.784 135 G HN 0.391 nan 8.290 nan 0.000 0.541 136 Q N -0.316 119.464 119.800 -0.033 0.000 2.170 136 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 136 Q C 2.492 178.440 176.000 -0.087 0.000 0.976 136 Q CA 0.790 56.560 55.803 -0.056 0.000 0.858 136 Q CB -0.131 28.571 28.738 -0.060 0.000 0.907 136 Q HN 0.529 nan 8.270 nan 0.000 0.433 137 I N 0.285 120.766 120.570 -0.148 0.000 2.353 137 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 137 I C 1.963 177.965 176.117 -0.192 0.000 1.119 137 I CA 0.509 61.688 61.300 -0.201 0.000 1.417 137 I CB -0.147 37.637 38.000 -0.359 0.000 1.078 137 I HN 0.205 nan 8.210 nan 0.000 0.421 138 I N 1.116 121.565 120.570 -0.201 0.000 2.142 138 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 138 I C 2.108 178.158 176.117 -0.111 0.000 1.078 138 I CA 1.907 63.105 61.300 -0.170 0.000 1.343 138 I CB -1.657 36.270 38.000 -0.121 0.000 1.046 138 I HN 0.351 nan 8.210 nan 0.000 0.405 139 N N 0.998 119.652 118.700 -0.077 0.000 2.043 139 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 139 N C 1.938 177.423 175.510 -0.041 0.000 1.037 139 N CA 1.539 54.558 53.050 -0.052 0.000 0.851 139 N CB -0.220 38.245 38.487 -0.036 0.000 1.027 139 N HN 0.372 nan 8.380 nan 0.000 0.422 140 A N 0.778 123.575 122.820 -0.040 0.000 1.933 140 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 140 A C 2.321 179.899 177.584 -0.010 0.000 1.175 140 A CA 1.740 53.767 52.037 -0.017 0.000 0.628 140 A CB -1.135 17.857 19.000 -0.014 0.000 0.814 140 A HN 0.426 nan 8.150 nan 0.000 0.444 141 G N -1.461 107.321 108.800 -0.031 0.000 2.509 141 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 141 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 141 G C 1.348 176.248 174.900 -0.000 0.000 1.124 141 G CA 0.825 45.920 45.100 -0.009 0.000 0.776 141 G HN 0.636 nan 8.290 nan 0.000 0.547 142 Q N -0.269 119.515 119.800 -0.027 0.000 2.194 142 Q HA 0.226 4.566 4.340 -0.000 0.000 0.214 142 Q C 1.250 177.233 176.000 -0.029 0.000 0.838 142 Q CA -0.345 55.436 55.803 -0.037 0.000 0.972 142 Q CB 1.271 29.970 28.738 -0.065 0.000 1.131 142 Q HN 0.335 nan 8.270 nan 0.000 0.498 143 G N 0.447 109.241 108.800 -0.011 0.000 2.572 143 G HA2 0.042 4.002 3.960 -0.000 0.000 0.261 143 G HA3 0.042 4.002 3.960 -0.000 0.000 0.261 143 G C 0.016 174.920 174.900 0.008 0.000 1.197 143 G CA -0.222 44.877 45.100 -0.002 0.000 0.870 143 G HN 0.156 nan 8.290 nan 0.000 0.548 144 E N -0.418 119.788 120.200 0.010 0.000 2.498 144 E HA 0.170 4.520 4.350 -0.000 0.000 0.203 144 E C 1.587 178.196 176.600 0.016 0.000 1.013 144 E CA -0.239 56.171 56.400 0.016 0.000 0.927 144 E CB 0.428 30.136 29.700 0.013 0.000 1.012 144 E HN 0.575 nan 8.360 nan 0.000 0.482 145 G N 0.709 109.524 108.800 0.025 0.000 2.484 145 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.235 145 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.235 145 G C 0.583 175.483 174.900 0.000 0.000 1.282 145 G CA -0.279 44.844 45.100 0.038 0.000 0.857 145 G HN 0.134 nan 8.290 nan 0.000 0.571 146 R N 0.858 121.326 120.500 -0.053 0.000 2.159 146 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 146 R C 0.615 176.665 176.300 -0.416 0.000 1.131 146 R CA 1.273 57.220 56.100 -0.255 0.000 0.982 146 R CB -0.076 29.989 30.300 -0.392 0.000 0.868 146 R HN 0.730 nan 8.270 nan 0.000 0.453 147 Y N -1.259 119.055 120.300 0.023 0.000 2.584 147 Y HA 0.193 4.743 4.550 -0.000 0.000 0.254 147 Y C 1.945 177.860 175.900 0.025 0.000 1.177 147 Y CA -0.218 57.896 58.100 0.024 0.000 1.216 147 Y CB 0.588 39.058 38.460 0.017 0.000 1.172 147 Y HN -0.034 nan 8.280 nan 0.000 0.529 148 S N 0.493 116.258 115.700 0.108 0.000 2.355 148 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 148 S C 2.128 176.769 174.600 0.069 0.000 1.031 148 S CA 1.792 60.039 58.200 0.079 0.000 0.993 148 S CB -0.050 63.179 63.200 0.048 0.000 0.859 148 S HN 0.676 nan 8.310 nan 0.000 0.453 149 E N 0.262 120.502 120.200 0.067 0.000 2.077 149 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 149 E C 2.013 178.665 176.600 0.087 0.000 0.989 149 E CA 1.078 57.526 56.400 0.080 0.000 0.800 149 E CB -0.199 29.560 29.700 0.098 0.000 0.746 149 E HN 0.511 nan 8.360 nan 0.000 0.452 150 L N 0.743 122.023 121.223 0.095 0.000 2.201 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 150 L C 2.506 179.435 176.870 0.098 0.000 1.105 150 L CA 0.456 55.354 54.840 0.097 0.000 0.775 150 L CB -0.172 41.967 42.059 0.134 0.000 0.913 150 L HN 0.287 nan 8.230 nan 0.000 0.440 151 L N -0.794 120.484 121.223 0.092 0.000 2.044 151 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 151 L C 2.805 179.702 176.870 0.044 0.000 1.075 151 L CA 1.123 56.003 54.840 0.066 0.000 0.747 151 L CB -0.348 41.744 42.059 0.055 0.000 0.903 151 L HN 0.248 nan 8.230 nan 0.000 0.435 152 A N 0.394 123.235 122.820 0.036 0.000 1.892 152 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 152 A C 2.093 179.691 177.584 0.023 0.000 1.188 152 A CA 1.909 53.948 52.037 0.004 0.000 0.631 152 A CB -0.809 18.195 19.000 0.007 0.000 0.822 152 A HN 0.446 nan 8.150 nan 0.000 0.447 153 I N -0.399 120.224 120.570 0.088 0.000 2.286 153 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 153 I C 2.392 178.648 176.117 0.232 0.000 1.115 153 I CA 1.770 63.186 61.300 0.193 0.000 1.392 153 I CB -0.438 37.653 38.000 0.153 0.000 1.065 153 I HN 0.552 nan 8.210 nan 0.000 0.418 154 N N 1.143 119.931 118.700 0.146 0.000 2.188 154 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 154 N C 1.818 177.359 175.510 0.051 0.000 1.018 154 N CA 1.004 54.134 53.050 0.135 0.000 0.858 154 N CB -0.052 38.495 38.487 0.098 0.000 0.989 154 N HN 0.232 nan 8.380 nan 0.000 0.426 155 L N -0.276 120.949 121.223 0.002 0.000 2.240 155 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 155 L C 2.045 178.849 176.870 -0.111 0.000 1.106 155 L CA 0.218 55.026 54.840 -0.052 0.000 0.793 155 L CB -0.346 41.675 42.059 -0.064 0.000 0.927 155 L HN 0.286 nan 8.230 nan 0.000 0.446 156 L N 0.256 121.390 121.223 -0.148 0.000 2.072 156 L HA -0.174 4.165 4.340 -0.000 0.000 0.205 156 L C 2.424 179.022 176.870 -0.454 0.000 1.079 156 L CA 1.758 56.417 54.840 -0.300 0.000 0.752 156 L CB -0.575 41.266 42.059 -0.364 0.000 0.906 156 L HN 0.291 nan 8.230 nan 0.000 0.436 157 E N -0.993 118.944 120.200 -0.438 0.000 2.077 157 E HA -0.311 4.038 4.350 -0.000 0.000 0.193 157 E C 2.180 178.619 176.600 -0.268 0.000 0.989 157 E CA 1.463 57.552 56.400 -0.518 0.000 0.800 157 E CB -0.236 29.465 29.700 0.002 0.000 0.746 157 E HN 0.693 nan 8.360 nan 0.000 0.452 158 Q N 0.499 120.214 119.800 -0.142 0.000 2.061 158 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 158 Q C 2.486 178.428 176.000 -0.098 0.000 0.984 158 Q CA 1.601 57.342 55.803 -0.104 0.000 0.846 158 Q CB -0.189 28.514 28.738 -0.060 0.000 0.902 158 Q HN 0.457 nan 8.270 nan 0.000 0.421 159 L N 0.425 121.605 121.223 -0.070 0.000 2.042 159 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 159 L C 2.221 179.126 176.870 0.057 0.000 1.076 159 L CA 1.219 56.099 54.840 0.067 0.000 0.749 159 L CB -0.204 41.928 42.059 0.121 0.000 0.893 159 L HN 0.305 nan 8.230 nan 0.000 0.432 160 L N -0.776 120.394 121.223 -0.090 0.000 2.083 160 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 160 L C 2.484 179.197 176.870 -0.261 0.000 1.083 160 L CA 1.232 56.009 54.840 -0.104 0.000 0.752 160 L CB -0.514 41.465 42.059 -0.133 0.000 0.899 160 L HN 0.355 nan 8.230 nan 0.000 0.433 161 L N -1.053 119.960 121.223 -0.350 0.000 2.109 161 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 161 L C 2.877 179.603 176.870 -0.241 0.000 1.086 161 L CA 0.584 55.157 54.840 -0.444 0.000 0.760 161 L CB -0.462 41.340 42.059 -0.429 0.000 0.910 161 L HN 0.206 nan 8.230 nan 0.000 0.437 162 R N 0.217 120.659 120.500 -0.096 0.000 2.075 162 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 162 R C 2.218 178.611 176.300 0.155 0.000 1.126 162 R CA 1.190 57.307 56.100 0.029 0.000 0.963 162 R CB -0.688 29.647 30.300 0.058 0.000 0.858 162 R HN 0.379 nan 8.270 nan 0.000 0.435 163 R N 0.778 121.318 120.500 0.066 0.000 2.080 163 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 163 R C 2.274 178.313 176.300 -0.434 0.000 1.137 163 R CA 1.906 57.738 56.100 -0.446 0.000 0.943 163 R CB -0.225 29.465 30.300 -1.017 0.000 0.846 163 R HN 0.134 nan 8.270 nan 0.000 0.431 164 M N 0.198 119.583 119.600 -0.358 0.000 2.159 164 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 164 M C 2.116 178.301 176.300 -0.192 0.000 1.063 164 M CA 1.676 56.804 55.300 -0.288 0.000 1.110 164 M CB -0.299 32.123 32.600 -0.297 0.000 1.374 164 M HN 0.297 nan 8.290 nan 0.000 0.411 165 E N 0.509 120.617 120.200 -0.153 0.000 2.072 165 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 165 E C 2.182 178.736 176.600 -0.077 0.000 0.982 165 E CA 1.120 57.459 56.400 -0.101 0.000 0.803 165 E CB -0.041 29.610 29.700 -0.082 0.000 0.755 165 E HN 0.479 nan 8.360 nan 0.000 0.453 166 A N 1.630 124.414 122.820 -0.060 0.000 1.851 166 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 166 A C 2.192 179.696 177.584 -0.133 0.000 1.195 166 A CA 1.386 53.352 52.037 -0.118 0.000 0.622 166 A CB -0.849 18.109 19.000 -0.070 0.000 0.831 166 A HN 0.163 nan 8.150 nan 0.000 0.444 167 I N 0.172 120.667 120.570 -0.124 0.000 2.194 167 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 167 I C 2.332 178.401 176.117 -0.079 0.000 1.093 167 I CA 1.575 62.815 61.300 -0.099 0.000 1.355 167 I CB -0.460 37.455 38.000 -0.142 0.000 1.046 167 I HN 0.447 nan 8.210 nan 0.000 0.413 168 N N 1.025 119.675 118.700 -0.084 0.000 2.585 168 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 168 N C 1.424 176.910 175.510 -0.040 0.000 1.102 168 N CA 1.697 54.712 53.050 -0.058 0.000 0.920 168 N CB 0.286 38.736 38.487 -0.062 0.000 0.963 168 N HN 0.589 nan 8.380 nan 0.000 0.447 169 E N -0.788 119.387 120.200 -0.040 0.000 2.465 169 E HA 0.075 4.425 4.350 -0.000 0.000 0.209 169 E C 1.348 177.940 176.600 -0.013 0.000 0.951 169 E CA 0.359 56.747 56.400 -0.019 0.000 0.997 169 E CB -0.403 29.293 29.700 -0.005 0.000 1.025 169 E HN 0.295 nan 8.360 nan 0.000 0.500 170 S N -0.301 115.381 115.700 -0.030 0.000 2.557 170 S HA 0.390 4.860 4.470 -0.000 0.000 0.223 170 S C 0.698 175.287 174.600 -0.019 0.000 0.969 170 S CA 0.149 58.336 58.200 -0.021 0.000 0.927 170 S CB -1.081 62.095 63.200 -0.041 0.000 0.806 170 S HN 0.499 nan 8.310 nan 0.000 0.489 171 L N 0.000 121.210 121.223 -0.022 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 171 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502