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 1vbp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.543 174.600 -0.095 0.000 1.055 2 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 2 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 3 Q N -0.549 119.194 119.800 -0.094 0.000 2.503 3 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 3 Q C -1.132 174.820 176.000 -0.081 0.000 0.982 3 Q CA -0.825 54.923 55.803 -0.091 0.000 0.907 3 Q CB 1.378 30.084 28.738 -0.053 0.000 1.467 3 Q HN 1.034 nan 8.270 nan 0.000 0.394 4 T N -0.885 113.617 114.554 -0.087 0.000 2.950 4 T HA 0.674 5.024 4.350 0.000 0.000 0.288 4 T C 0.208 174.934 174.700 0.043 0.000 1.035 4 T CA -0.941 61.139 62.100 -0.033 0.000 1.028 4 T CB 0.784 69.623 68.868 -0.049 0.000 1.109 4 T HN 0.593 nan 8.240 nan 0.000 0.514 5 I N 2.150 122.746 120.570 0.043 0.000 2.598 5 I HA 0.176 4.346 4.170 0.000 0.000 0.284 5 I C 0.238 176.405 176.117 0.084 0.000 1.140 5 I CA 0.056 61.383 61.300 0.044 0.000 1.420 5 I CB 0.530 38.547 38.000 0.028 0.000 1.387 5 I HN 0.691 nan 8.210 nan 0.000 0.553 6 T N 6.501 121.092 114.554 0.060 0.000 2.791 6 T HA 0.388 4.738 4.350 0.000 0.000 0.288 6 T C -0.446 174.214 174.700 -0.066 0.000 0.999 6 T CA -0.375 61.735 62.100 0.016 0.000 0.952 6 T CB 1.709 70.595 68.868 0.030 0.000 0.938 6 T HN 0.348 nan 8.240 nan 0.000 0.444 7 V N 3.064 122.931 119.914 -0.077 0.000 2.815 7 V HA 1.008 5.128 4.120 0.000 0.000 0.314 7 V C 0.245 176.201 176.094 -0.230 0.000 1.064 7 V CA 0.706 62.931 62.300 -0.125 0.000 0.952 7 V CB 1.280 33.095 31.823 -0.013 0.000 1.020 7 V HN 1.178 nan 8.190 nan 0.000 0.439 8 G N 2.817 111.276 108.800 -0.568 0.000 2.278 8 G HA2 0.369 4.329 3.960 0.000 0.000 0.265 8 G HA3 0.369 4.329 3.960 0.000 0.000 0.265 8 G C -0.256 174.119 174.900 -0.874 0.000 1.329 8 G CA 0.100 44.646 45.100 -0.924 0.000 1.017 8 G HN 1.946 nan 8.290 nan 0.000 0.472 9 S N -0.766 114.561 115.700 -0.623 0.000 4.070 9 S HA -0.072 4.398 4.470 0.000 0.000 0.602 9 S C -0.683 173.567 174.600 -0.584 0.000 0.671 9 S CA 0.539 58.453 58.200 -0.477 0.000 1.320 9 S CB -1.461 61.486 63.200 -0.422 0.000 0.735 9 S HN 1.090 nan 8.310 nan 0.000 0.782 10 W N 1.634 122.711 121.300 -0.372 0.000 2.361 10 W HA 0.582 5.242 4.660 -0.000 0.000 0.314 10 W C 0.813 177.109 176.519 -0.371 0.000 1.041 10 W CA 0.719 57.773 57.345 -0.485 0.000 1.241 10 W CB 1.177 30.047 29.460 -0.983 0.000 1.279 10 W HN 1.172 nan 8.180 nan 0.000 0.436 11 G N 1.669 110.448 108.800 -0.036 0.000 2.352 11 G HA2 0.078 4.038 3.960 0.000 0.000 0.324 11 G HA3 0.078 4.038 3.960 0.000 0.000 0.324 11 G C 0.055 174.936 174.900 -0.033 0.000 1.249 11 G CA -0.558 44.534 45.100 -0.013 0.000 1.053 11 G HN 0.696 nan 8.290 nan 0.000 0.492 12 G N 0.096 108.890 108.800 -0.010 0.000 2.670 12 G HA2 0.444 4.404 3.960 0.000 0.000 0.233 12 G HA3 0.444 4.404 3.960 0.000 0.000 0.233 12 G C -0.494 174.382 174.900 -0.040 0.000 1.251 12 G CA 0.545 45.639 45.100 -0.009 0.000 0.849 12 G HN 0.727 nan 8.290 nan 0.000 0.588 13 P HA 0.160 nan 4.420 nan 0.000 0.264 13 P C 1.068 178.351 177.300 -0.029 0.000 1.259 13 P CA 0.524 63.598 63.100 -0.042 0.000 0.841 13 P CB 0.801 32.483 31.700 -0.031 0.000 1.232 14 G N -0.146 108.648 108.800 -0.009 0.000 2.531 14 G HA2 0.508 4.468 3.960 0.000 0.000 0.253 14 G HA3 0.508 4.468 3.960 0.000 0.000 0.253 14 G C 0.384 175.290 174.900 0.009 0.000 1.439 14 G CA 0.139 45.243 45.100 0.007 0.000 1.056 14 G HN 0.408 nan 8.290 nan 0.000 0.555 15 G N -0.826 107.994 108.800 0.034 0.000 2.598 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 15 G C -0.226 174.708 174.900 0.056 0.000 1.302 15 G CA 0.160 45.293 45.100 0.056 0.000 0.903 15 G HN 0.920 nan 8.290 nan 0.000 0.575 16 N N 0.503 119.259 118.700 0.094 0.000 2.491 16 N HA 0.527 5.267 4.740 0.000 0.000 0.274 16 N C 0.387 175.968 175.510 0.118 0.000 1.023 16 N CA -0.108 53.010 53.050 0.114 0.000 0.902 16 N CB 1.376 39.959 38.487 0.160 0.000 1.267 16 N HN 0.968 nan 8.380 nan 0.000 0.503 17 G N 2.700 111.513 108.800 0.022 0.000 2.353 17 G HA2 0.101 4.061 3.960 0.000 0.000 0.239 17 G HA3 0.101 4.061 3.960 0.000 0.000 0.239 17 G C -0.536 174.421 174.900 0.096 0.000 1.295 17 G CA -0.173 44.884 45.100 -0.072 0.000 0.884 17 G HN 0.621 nan 8.290 nan 0.000 0.537 18 W N 1.647 122.972 121.300 0.042 0.000 3.118 18 W HA 0.635 5.295 4.660 -0.000 0.000 0.328 18 W C -1.994 174.598 176.519 0.121 0.000 1.239 18 W CA -1.199 56.214 57.345 0.112 0.000 1.176 18 W CB 1.891 31.465 29.460 0.189 0.000 1.433 18 W HN 0.443 nan 8.180 nan 0.000 0.562 19 D N 0.733 121.556 120.400 0.705 0.000 2.890 19 D HA 0.177 4.817 4.640 0.000 0.000 0.233 19 D C -0.140 176.563 176.300 0.672 0.000 1.306 19 D CA -0.301 54.073 54.000 0.624 0.000 0.929 19 D CB 1.944 42.948 40.800 0.341 0.000 1.512 19 D HN 0.251 nan 8.370 nan 0.000 0.568 20 D N 2.030 122.915 120.400 0.808 0.000 2.224 20 D HA 0.257 4.897 4.640 0.000 0.000 0.205 20 D C 1.153 177.836 176.300 0.638 0.000 0.965 20 D CA 1.712 56.142 54.000 0.717 0.000 0.852 20 D CB -0.041 41.273 40.800 0.857 0.000 0.947 20 D HN 0.737 nan 8.370 nan 0.000 0.494 21 G N -1.039 108.068 108.800 0.511 0.000 2.631 21 G HA2 -0.094 3.866 3.960 0.000 0.000 0.504 21 G HA3 -0.094 3.866 3.960 0.000 0.000 0.504 21 G C -0.570 174.355 174.900 0.042 0.000 1.306 21 G CA -0.368 44.834 45.100 0.169 0.000 0.897 21 G HN 0.129 nan 8.290 nan 0.000 0.520 22 S N -0.159 115.308 115.700 -0.388 0.000 2.509 22 S HA 0.866 5.336 4.470 0.000 0.000 0.297 22 S C -0.617 173.608 174.600 -0.625 0.000 1.118 22 S CA -0.379 57.601 58.200 -0.367 0.000 1.074 22 S CB 1.720 64.658 63.200 -0.437 0.000 1.038 22 S HN 0.602 nan 8.310 nan 0.000 0.498 23 Y N 0.512 120.583 120.300 -0.381 0.000 3.334 23 Y HA 0.465 5.015 4.550 -0.000 0.000 0.288 23 Y C 1.931 177.716 175.900 -0.193 0.000 1.847 23 Y CA -0.837 57.066 58.100 -0.328 0.000 0.836 23 Y CB -0.033 38.158 38.460 -0.448 0.000 1.351 23 Y HN 0.546 nan 8.280 nan 0.000 0.673 24 T N -0.957 113.643 114.554 0.076 0.000 2.978 24 T HA 0.493 4.843 4.350 0.000 0.000 0.248 24 T C 0.067 174.830 174.700 0.105 0.000 1.018 24 T CA 0.707 62.842 62.100 0.059 0.000 1.026 24 T CB 0.555 69.466 68.868 0.072 0.000 1.032 24 T HN 0.805 nan 8.240 nan 0.000 0.485 25 G N 1.232 110.094 108.800 0.104 0.000 2.338 25 G HA2 0.447 4.407 3.960 0.000 0.000 0.295 25 G HA3 0.447 4.407 3.960 0.000 0.000 0.295 25 G C -2.062 172.907 174.900 0.114 0.000 1.461 25 G CA -1.040 44.151 45.100 0.151 0.000 0.817 25 G HN 0.154 nan 8.290 nan 0.000 0.556 26 I N -0.813 119.871 120.570 0.190 0.000 2.342 26 I HA 0.650 4.820 4.170 0.000 0.000 0.291 26 I C 1.060 177.169 176.117 -0.013 0.000 1.010 26 I CA -0.908 60.502 61.300 0.183 0.000 1.308 26 I CB 1.368 39.531 38.000 0.271 0.000 1.400 26 I HN 0.633 nan 8.210 nan 0.000 0.488 27 R N 2.517 122.931 120.500 -0.145 0.000 2.287 27 R HA 0.308 4.648 4.340 0.000 0.000 0.197 27 R C 0.108 176.324 176.300 -0.140 0.000 0.900 27 R CA 0.279 56.252 56.100 -0.212 0.000 1.052 27 R CB 0.762 30.871 30.300 -0.319 0.000 1.117 27 R HN 0.852 nan 8.270 nan 0.000 0.568 28 Q N 0.127 119.806 119.800 -0.203 0.000 2.666 28 Q HA 0.274 4.614 4.340 0.000 0.000 0.276 28 Q C -2.008 173.765 176.000 -0.378 0.000 0.952 28 Q CA -0.496 55.152 55.803 -0.259 0.000 0.850 28 Q CB 1.664 30.273 28.738 -0.216 0.000 1.512 28 Q HN 0.074 nan 8.270 nan 0.000 0.395 29 I N 2.215 122.513 120.570 -0.452 0.000 2.499 29 I HA 0.402 4.572 4.170 0.000 0.000 0.288 29 I C -0.800 174.994 176.117 -0.539 0.000 1.048 29 I CA -0.604 60.328 61.300 -0.613 0.000 1.062 29 I CB 2.264 39.785 38.000 -0.798 0.000 1.238 29 I HN 0.557 nan 8.210 nan 0.000 0.426 30 E N 6.534 126.399 120.200 -0.558 0.000 2.207 30 E HA 0.805 5.155 4.350 0.000 0.000 0.270 30 E C -1.348 175.015 176.600 -0.394 0.000 0.927 30 E CA -0.841 55.324 56.400 -0.393 0.000 0.799 30 E CB 2.863 32.380 29.700 -0.305 0.000 1.172 30 E HN 0.455 nan 8.360 nan 0.000 0.404 31 L N -0.852 120.249 121.223 -0.202 0.000 2.781 31 L HA 0.418 4.758 4.340 0.000 0.000 0.256 31 L C -0.897 176.037 176.870 0.108 0.000 0.930 31 L CA -0.780 54.041 54.840 -0.031 0.000 0.967 31 L CB 1.445 43.533 42.059 0.049 0.000 1.551 31 L HN 0.482 nan 8.230 nan 0.000 0.445 32 S N 1.648 117.469 115.700 0.203 0.000 2.616 32 S HA 0.923 5.393 4.470 0.000 0.000 0.277 32 S C -0.599 174.293 174.600 0.487 0.000 1.234 32 S CA -0.003 58.368 58.200 0.286 0.000 1.028 32 S CB 1.211 64.550 63.200 0.232 0.000 0.988 32 S HN 1.616 nan 8.310 nan 0.000 0.522 33 Y N -0.858 119.591 120.300 0.249 0.000 2.670 33 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 33 Y C -0.353 175.318 175.900 -0.381 0.000 1.185 33 Y CA -1.075 57.083 58.100 0.097 0.000 1.053 33 Y CB 1.022 39.554 38.460 0.119 0.000 1.298 33 Y HN 0.817 nan 8.280 nan 0.000 0.459 34 K N -0.583 119.416 120.400 -0.669 0.000 2.780 34 K HA 0.210 4.530 4.320 0.000 0.000 0.285 34 K C 0.243 176.730 176.600 -0.188 0.000 2.287 34 K CA 0.142 56.006 56.287 -0.705 0.000 1.226 34 K CB 0.323 32.042 32.500 -1.302 0.000 2.852 34 K HN 0.764 nan 8.250 nan 0.000 0.573 35 E N 0.834 120.971 120.200 -0.104 0.000 2.474 35 E HA 0.272 4.622 4.350 0.000 0.000 0.195 35 E C -0.596 175.959 176.600 -0.076 0.000 1.039 35 E CA 0.105 56.553 56.400 0.080 0.000 0.881 35 E CB 1.545 31.468 29.700 0.371 0.000 0.970 35 E HN 0.367 nan 8.360 nan 0.000 0.486 36 A N 0.376 123.196 122.820 -0.001 0.000 2.567 36 A HA 0.417 4.737 4.320 0.000 0.000 0.291 36 A C -1.355 176.406 177.584 0.295 0.000 1.048 36 A CA -0.817 51.234 52.037 0.024 0.000 0.661 36 A CB 0.416 19.267 19.000 -0.247 0.000 1.288 36 A HN 0.012 nan 8.150 nan 0.000 0.424 37 I N 2.009 122.759 120.570 0.300 0.000 2.533 37 I HA 0.390 4.560 4.170 0.000 0.000 0.284 37 I C 1.347 177.726 176.117 0.437 0.000 1.109 37 I CA 1.539 63.075 61.300 0.394 0.000 1.412 37 I CB 0.971 39.163 38.000 0.320 0.000 1.396 37 I HN 0.838 nan 8.210 nan 0.000 0.543 38 G N 4.010 113.122 108.800 0.518 0.000 2.600 38 G HA2 0.108 4.068 3.960 0.000 0.000 0.225 38 G HA3 0.108 4.068 3.960 0.000 0.000 0.225 38 G C 0.261 175.296 174.900 0.225 0.000 1.623 38 G CA -0.067 45.208 45.100 0.293 0.000 0.903 38 G HN 0.541 nan 8.290 nan 0.000 0.574 39 S N -0.360 115.457 115.700 0.196 0.000 2.617 39 S HA 0.584 5.054 4.470 0.000 0.000 0.269 39 S C -1.177 173.581 174.600 0.263 0.000 1.292 39 S CA -0.069 58.232 58.200 0.168 0.000 1.010 39 S CB 1.271 64.517 63.200 0.077 0.000 0.944 39 S HN 0.370 nan 8.310 nan 0.000 0.536 40 F N 1.242 121.209 119.950 0.028 0.000 2.651 40 F HA 0.507 5.034 4.527 -0.000 0.000 0.329 40 F C -0.530 175.222 175.800 -0.081 0.000 1.186 40 F CA -0.141 57.849 58.000 -0.018 0.000 1.046 40 F CB 1.227 40.255 39.000 0.047 0.000 1.296 40 F HN 0.577 nan 8.300 nan 0.000 0.497 41 S N 4.654 120.019 115.700 -0.558 0.000 2.627 41 S HA 0.931 5.401 4.470 0.000 0.000 0.283 41 S C -2.145 171.986 174.600 -0.783 0.000 1.127 41 S CA -0.431 57.472 58.200 -0.496 0.000 0.863 41 S CB 1.839 64.828 63.200 -0.352 0.000 1.121 41 S HN 1.194 nan 8.310 nan 0.000 0.479 42 V N 3.307 122.828 119.914 -0.655 0.000 3.012 42 V HA 0.636 4.756 4.120 0.000 0.000 0.307 42 V C -1.774 173.874 176.094 -0.742 0.000 1.166 42 V CA -0.784 61.061 62.300 -0.758 0.000 0.974 42 V CB 1.979 33.304 31.823 -0.831 0.000 1.040 42 V HN 0.930 nan 8.190 nan 0.000 0.428 43 I N 6.751 126.959 120.570 -0.604 0.000 2.359 43 I HA 0.418 4.588 4.170 0.000 0.000 0.284 43 I C -0.933 174.962 176.117 -0.369 0.000 1.018 43 I CA -0.430 60.604 61.300 -0.442 0.000 1.173 43 I CB 1.058 38.884 38.000 -0.291 0.000 1.326 43 I HN 0.584 nan 8.210 nan 0.000 0.462 44 Y N 3.467 123.669 120.300 -0.163 0.000 2.295 44 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 44 Y C 0.414 176.227 175.900 -0.145 0.000 1.311 44 Y CA -0.778 57.217 58.100 -0.176 0.000 1.430 44 Y CB 0.471 38.732 38.460 -0.332 0.000 1.339 44 Y HN 0.475 nan 8.280 nan 0.000 0.552 45 D N 0.439 120.826 120.400 -0.021 0.000 2.192 45 D HA 0.436 5.076 4.640 0.000 0.000 0.246 45 D C -1.612 174.717 176.300 0.047 0.000 1.042 45 D CA -0.529 53.369 54.000 -0.170 0.000 0.847 45 D CB 1.003 41.387 40.800 -0.694 0.000 1.186 45 D HN 0.503 nan 8.370 nan 0.000 0.461 46 L N 3.407 124.686 121.223 0.094 0.000 2.462 46 L HA 0.451 4.791 4.340 0.000 0.000 0.255 46 L C -1.037 175.881 176.870 0.080 0.000 1.076 46 L CA -0.431 54.467 54.840 0.097 0.000 0.920 46 L CB -0.285 41.836 42.059 0.104 0.000 1.214 46 L HN 0.703 nan 8.230 nan 0.000 0.472 47 N N 3.413 122.163 118.700 0.083 0.000 2.771 47 N HA -0.161 4.579 4.740 0.000 0.000 0.249 47 N C 0.894 176.470 175.510 0.110 0.000 1.069 47 N CA 0.787 53.887 53.050 0.083 0.000 0.688 47 N CB -1.118 37.398 38.487 0.048 0.000 0.928 47 N HN 1.088 nan 8.380 nan 0.000 0.551 48 G N -1.456 107.446 108.800 0.169 0.000 2.304 48 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 48 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 48 G C -0.292 174.701 174.900 0.156 0.000 1.014 48 G CA 0.636 45.855 45.100 0.197 0.000 0.619 48 G HN 0.509 nan 8.290 nan 0.000 0.525 49 D N 1.378 121.843 120.400 0.109 0.000 2.350 49 D HA 0.575 5.215 4.640 0.000 0.000 0.245 49 D C -2.452 173.894 176.300 0.076 0.000 1.036 49 D CA -1.545 52.507 54.000 0.087 0.000 0.848 49 D CB 1.864 42.715 40.800 0.086 0.000 1.307 49 D HN 0.017 nan 8.370 nan 0.000 0.469 50 P HA 0.121 nan 4.420 nan 0.000 0.266 50 P C -0.848 176.521 177.300 0.115 0.000 1.195 50 P CA 0.016 63.130 63.100 0.023 0.000 0.768 50 P CB 0.274 31.957 31.700 -0.027 0.000 0.838 51 F N 2.198 122.134 119.950 -0.024 0.000 2.612 51 F HA 0.297 4.824 4.527 0.000 0.000 0.332 51 F C -0.483 175.288 175.800 -0.049 0.000 1.167 51 F CA -0.529 57.483 58.000 0.020 0.000 0.970 51 F CB 1.011 40.095 39.000 0.139 0.000 1.234 51 F HN 0.106 nan 8.300 nan 0.000 0.453 52 S N 4.307 119.691 115.700 -0.525 0.000 2.466 52 S HA 0.398 4.868 4.470 0.000 0.000 0.286 52 S C 0.665 175.054 174.600 -0.353 0.000 1.221 52 S CA -0.115 57.836 58.200 -0.415 0.000 1.091 52 S CB 0.303 63.265 63.200 -0.398 0.000 0.956 52 S HN 0.925 nan 8.310 nan 0.000 0.501 53 G N 3.522 112.203 108.800 -0.199 0.000 2.599 53 G HA2 0.463 4.423 3.960 0.000 0.000 0.264 53 G HA3 0.463 4.423 3.960 0.000 0.000 0.264 53 G C -2.743 172.088 174.900 -0.114 0.000 1.200 53 G CA -1.629 43.450 45.100 -0.035 0.000 0.896 53 G HN 0.378 nan 8.290 nan 0.000 0.536 54 P HA 0.110 nan 4.420 nan 0.000 0.266 54 P C -0.300 176.700 177.300 -0.500 0.000 1.195 54 P CA 0.103 63.075 63.100 -0.213 0.000 0.768 54 P CB 0.505 32.125 31.700 -0.133 0.000 0.838 55 K N 2.513 122.623 120.400 -0.484 0.000 2.205 55 K HA 0.225 4.545 4.320 0.000 0.000 0.279 55 K C -0.144 176.048 176.600 -0.680 0.000 1.027 55 K CA -0.128 55.868 56.287 -0.485 0.000 0.932 55 K CB 0.507 32.842 32.500 -0.275 0.000 1.032 55 K HN 0.566 nan 8.250 nan 0.000 0.466 56 H N -0.008 118.922 119.070 -0.234 0.000 2.439 56 H HA 0.110 4.666 4.556 0.000 0.000 0.230 56 H C -0.243 175.040 175.328 -0.074 0.000 1.420 56 H CA -0.443 55.473 56.048 -0.220 0.000 1.305 56 H CB 0.469 29.997 29.762 -0.390 0.000 1.667 56 H HN 0.545 nan 8.280 nan 0.000 0.515 57 T N -1.522 113.028 114.554 -0.007 0.000 2.868 57 T HA 0.352 4.702 4.350 0.000 0.000 0.292 57 T C 0.544 175.254 174.700 0.017 0.000 1.028 57 T CA -0.815 61.284 62.100 -0.002 0.000 1.059 57 T CB 1.928 70.770 68.868 -0.043 0.000 0.991 57 T HN 0.304 nan 8.240 nan 0.000 0.531 58 S N -0.175 115.524 115.700 -0.003 0.000 2.594 58 S HA 0.371 4.841 4.470 0.000 0.000 0.296 58 S C 0.771 175.321 174.600 -0.083 0.000 1.124 58 S CA -0.899 57.279 58.200 -0.038 0.000 1.011 58 S CB 1.580 64.745 63.200 -0.058 0.000 1.016 58 S HN 0.844 nan 8.310 nan 0.000 0.485 59 K N 4.074 124.427 120.400 -0.077 0.000 2.160 59 K HA 0.040 4.360 4.320 0.000 0.000 0.206 59 K C 0.584 177.112 176.600 -0.119 0.000 1.047 59 K CA 1.064 57.305 56.287 -0.077 0.000 0.930 59 K CB -0.398 32.067 32.500 -0.057 0.000 0.720 59 K HN 0.638 nan 8.250 nan 0.000 0.450 60 L N 2.786 123.875 121.223 -0.224 0.000 2.628 60 L HA -0.068 4.272 4.340 0.000 0.000 0.292 60 L C -1.754 174.992 176.870 -0.207 0.000 1.250 60 L CA -0.070 54.555 54.840 -0.358 0.000 0.892 60 L CB -0.231 41.239 42.059 -0.982 0.000 1.138 60 L HN 0.242 nan 8.230 nan 0.000 0.502 61 P HA 0.034 nan 4.420 nan 0.000 0.232 61 P C -0.466 176.994 177.300 0.266 0.000 1.738 61 P CA -0.088 63.064 63.100 0.087 0.000 0.948 61 P CB -0.093 31.649 31.700 0.069 0.000 1.943 62 Y N 0.736 121.010 120.300 -0.043 0.000 2.344 62 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 62 Y C 1.434 177.234 175.900 -0.166 0.000 1.330 62 Y CA -1.563 56.476 58.100 -0.101 0.000 1.479 62 Y CB 0.572 39.003 38.460 -0.048 0.000 1.428 62 Y HN -0.064 nan 8.280 nan 0.000 0.544 63 K N 2.118 122.367 120.400 -0.251 0.000 2.258 63 K HA 0.195 4.515 4.320 0.000 0.000 0.284 63 K C -0.563 175.995 176.600 -0.071 0.000 1.051 63 K CA -0.405 55.693 56.287 -0.315 0.000 0.923 63 K CB 0.444 32.475 32.500 -0.782 0.000 1.046 63 K HN 0.594 nan 8.250 nan 0.000 0.474 64 N N 1.519 120.239 118.700 0.033 0.000 2.509 64 N HA 0.341 5.081 4.740 0.000 0.000 0.287 64 N C -0.523 175.047 175.510 0.100 0.000 1.121 64 N CA -0.379 52.712 53.050 0.069 0.000 0.977 64 N CB 1.726 40.225 38.487 0.020 0.000 1.167 64 N HN 0.261 nan 8.380 nan 0.000 0.476 65 V N -1.241 118.697 119.914 0.040 0.000 2.711 65 V HA 0.479 4.599 4.120 0.000 0.000 0.304 65 V C -0.644 175.392 176.094 -0.096 0.000 1.097 65 V CA -1.037 61.261 62.300 -0.003 0.000 0.906 65 V CB 1.959 33.733 31.823 -0.082 0.000 1.015 65 V HN 0.403 nan 8.190 nan 0.000 0.427 66 K N 4.701 125.064 120.400 -0.061 0.000 2.213 66 K HA 0.653 4.973 4.320 0.000 0.000 0.270 66 K C -1.010 175.533 176.600 -0.094 0.000 1.002 66 K CA -0.530 55.690 56.287 -0.112 0.000 0.868 66 K CB 2.476 34.927 32.500 -0.082 0.000 1.093 66 K HN 0.738 nan 8.250 nan 0.000 0.454 67 I N 3.480 123.918 120.570 -0.219 0.000 2.310 67 I HA 0.107 4.277 4.170 0.000 0.000 0.287 67 I C -0.037 175.893 176.117 -0.312 0.000 1.073 67 I CA -0.333 60.770 61.300 -0.327 0.000 1.216 67 I CB 0.661 38.289 38.000 -0.620 0.000 1.415 67 I HN 0.398 nan 8.210 nan 0.000 0.480 68 E N 5.980 126.105 120.200 -0.125 0.000 2.152 68 E HA 0.330 4.680 4.350 0.000 0.000 0.285 68 E C -0.937 175.651 176.600 -0.020 0.000 1.043 68 E CA -0.739 55.625 56.400 -0.060 0.000 0.839 68 E CB 1.343 31.054 29.700 0.018 0.000 1.069 68 E HN 0.318 nan 8.360 nan 0.000 0.399 69 L N 3.417 124.621 121.223 -0.031 0.000 2.312 69 L HA 0.155 4.495 4.340 0.000 0.000 0.281 69 L C 0.738 177.701 176.870 0.154 0.000 1.070 69 L CA -0.018 54.860 54.840 0.062 0.000 0.805 69 L CB 0.961 43.062 42.059 0.069 0.000 1.174 69 L HN 0.378 nan 8.230 nan 0.000 0.434 70 K N 3.761 124.258 120.400 0.162 0.000 3.358 70 K HA 0.004 4.324 4.320 0.000 0.000 0.297 70 K C -0.105 176.600 176.600 0.174 0.000 1.064 70 K CA -0.116 56.259 56.287 0.147 0.000 1.144 70 K CB -0.632 31.933 32.500 0.108 0.000 1.289 70 K HN 0.328 nan 8.250 nan 0.000 0.372 71 F N 2.432 122.435 119.950 0.089 0.000 2.602 71 F HA 0.009 4.536 4.527 0.000 0.000 0.367 71 F C -1.093 174.763 175.800 0.092 0.000 1.126 71 F CA -1.530 56.536 58.000 0.110 0.000 1.321 71 F CB 0.797 39.853 39.000 0.094 0.000 1.094 71 F HN 0.188 nan 8.300 nan 0.000 0.594 72 P HA 0.047 nan 4.420 nan 0.000 0.267 72 P C 0.320 177.427 177.300 -0.322 0.000 1.289 72 P CA 0.357 62.653 63.100 -1.339 0.000 0.866 72 P CB 0.245 30.938 31.700 -1.678 0.000 1.309 73 D N 0.732 121.059 120.400 -0.121 0.000 2.178 73 D HA -0.096 4.544 4.640 0.000 0.000 0.201 73 D C 0.737 177.132 176.300 0.159 0.000 0.980 73 D CA 1.146 55.166 54.000 0.034 0.000 0.842 73 D CB 0.439 41.251 40.800 0.019 0.000 0.948 73 D HN 0.411 nan 8.370 nan 0.000 0.472 74 E N -0.411 119.877 120.200 0.146 0.000 2.191 74 E HA 0.422 4.772 4.350 0.000 0.000 0.274 74 E C -1.144 175.625 176.600 0.282 0.000 0.948 74 E CA -0.560 55.899 56.400 0.099 0.000 0.802 74 E CB 1.123 30.872 29.700 0.081 0.000 1.137 74 E HN -0.085 nan 8.360 nan 0.000 0.397 75 F N 0.732 120.767 119.950 0.141 0.000 2.719 75 F HA 0.366 4.893 4.527 -0.000 0.000 0.309 75 F C -1.743 174.158 175.800 0.169 0.000 1.138 75 F CA -1.454 56.651 58.000 0.176 0.000 0.943 75 F CB 0.204 39.309 39.000 0.175 0.000 1.304 75 F HN 0.170 nan 8.300 nan 0.000 0.445 76 L N 2.055 123.460 121.223 0.302 0.000 2.559 76 L HA 0.124 4.464 4.340 0.000 0.000 0.282 76 L C 1.394 178.389 176.870 0.208 0.000 1.232 76 L CA 0.777 55.765 54.840 0.247 0.000 0.885 76 L CB 0.200 42.469 42.059 0.350 0.000 1.131 76 L HN 0.960 nan 8.230 nan 0.000 0.498 77 E N 0.624 120.892 120.200 0.113 0.000 2.340 77 E HA 0.090 4.440 4.350 0.000 0.000 0.198 77 E C -0.016 176.657 176.600 0.121 0.000 0.961 77 E CA 0.546 57.000 56.400 0.091 0.000 0.905 77 E CB 0.647 30.350 29.700 0.006 0.000 0.884 77 E HN 0.688 nan 8.360 nan 0.000 0.491 78 S N -0.875 114.906 115.700 0.136 0.000 2.552 78 S HA 0.460 4.930 4.470 0.000 0.000 0.272 78 S C -1.400 173.264 174.600 0.106 0.000 1.150 78 S CA -0.906 57.353 58.200 0.099 0.000 0.849 78 S CB 1.983 65.206 63.200 0.039 0.000 1.113 78 S HN -0.079 nan 8.310 nan 0.000 0.458 79 V N 2.734 122.666 119.914 0.030 0.000 2.588 79 V HA 0.863 4.983 4.120 0.000 0.000 0.304 79 V C -0.296 175.629 176.094 -0.282 0.000 1.042 79 V CA -0.140 62.124 62.300 -0.059 0.000 0.877 79 V CB 1.782 33.685 31.823 0.134 0.000 0.996 79 V HN 1.242 nan 8.190 nan 0.000 0.425 80 S N 2.535 117.947 115.700 -0.481 0.000 2.697 80 S HA 1.048 5.518 4.470 0.000 0.000 0.289 80 S C -0.224 173.745 174.600 -1.052 0.000 1.149 80 S CA -0.343 57.354 58.200 -0.837 0.000 0.850 80 S CB 2.330 65.324 63.200 -0.342 0.000 1.151 80 S HN 1.593 nan 8.310 nan 0.000 0.491 81 G N -0.603 107.373 108.800 -1.374 0.000 2.320 81 G HA2 0.457 4.417 3.960 0.000 0.000 0.297 81 G HA3 0.457 4.417 3.960 0.000 0.000 0.297 81 G C -2.578 171.984 174.900 -0.563 0.000 1.344 81 G CA -0.804 43.860 45.100 -0.726 0.000 0.851 81 G HN 0.555 nan 8.290 nan 0.000 0.567 82 Y N -0.213 120.059 120.300 -0.047 0.000 2.524 82 Y HA 0.794 5.344 4.550 0.000 0.000 0.344 82 Y C 0.824 176.831 175.900 0.178 0.000 1.012 82 Y CA -0.189 57.974 58.100 0.104 0.000 1.068 82 Y CB 2.672 41.157 38.460 0.042 0.000 1.249 82 Y HN 0.817 nan 8.280 nan 0.000 0.468 83 T N -0.942 113.810 114.554 0.332 0.000 2.907 83 T HA 0.953 5.303 4.350 0.000 0.000 0.292 83 T C -0.314 174.481 174.700 0.157 0.000 1.043 83 T CA -0.553 61.676 62.100 0.214 0.000 1.003 83 T CB 1.933 70.917 68.868 0.194 0.000 1.084 83 T HN 1.224 nan 8.240 nan 0.000 0.483 84 G N 1.371 110.228 108.800 0.095 0.000 2.361 84 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 84 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 84 G C -3.541 171.394 174.900 0.058 0.000 1.544 84 G CA -0.958 44.188 45.100 0.076 0.000 0.860 84 G HN 0.708 nan 8.290 nan 0.000 0.610 85 P HA 0.403 nan 4.420 nan 0.000 0.270 85 P C -0.872 176.544 177.300 0.193 0.000 1.227 85 P CA -0.145 63.030 63.100 0.125 0.000 0.788 85 P CB 0.406 32.172 31.700 0.111 0.000 0.926 86 F N 1.188 121.179 119.950 0.068 0.000 2.477 86 F HA 0.266 4.793 4.527 0.000 0.000 0.335 86 F C 1.583 177.419 175.800 0.060 0.000 1.130 86 F CA -1.027 57.017 58.000 0.073 0.000 0.948 86 F CB 1.171 40.226 39.000 0.091 0.000 1.154 86 F HN 0.223 nan 8.300 nan 0.000 0.439 87 S N 4.472 120.446 115.700 0.455 0.000 2.378 87 S HA -0.246 4.224 4.470 0.000 0.000 0.229 87 S C 1.983 176.530 174.600 -0.088 0.000 1.052 87 S CA 2.037 60.316 58.200 0.132 0.000 1.084 87 S CB -0.320 62.964 63.200 0.141 0.000 0.950 87 S HN 0.757 nan 8.310 nan 0.000 0.440 88 A N 0.592 123.139 122.820 -0.455 0.000 2.248 88 A HA 0.352 4.672 4.320 0.000 0.000 0.210 88 A C 0.736 178.120 177.584 -0.333 0.000 1.174 88 A CA 0.303 52.034 52.037 -0.511 0.000 0.750 88 A CB -0.412 18.096 19.000 -0.821 0.000 0.780 88 A HN 0.547 nan 8.150 nan 0.000 0.478 89 L N -2.298 118.819 121.223 -0.177 0.000 2.334 89 L HA 0.514 4.854 4.340 0.000 0.000 0.272 89 L C 1.523 178.392 176.870 -0.001 0.000 1.020 89 L CA -0.414 54.403 54.840 -0.040 0.000 0.812 89 L CB 1.706 43.814 42.059 0.082 0.000 1.264 89 L HN 0.170 nan 8.230 nan 0.000 0.439 90 A N 0.771 123.595 122.820 0.006 0.000 1.854 90 A HA -0.031 4.289 4.320 0.000 0.000 0.214 90 A C 1.127 178.729 177.584 0.030 0.000 1.192 90 A CA 1.299 53.343 52.037 0.012 0.000 0.611 90 A CB -0.677 18.329 19.000 0.009 0.000 0.832 90 A HN 0.764 nan 8.150 nan 0.000 0.442 91 T N -0.981 113.598 114.554 0.042 0.000 2.928 91 T HA 0.334 4.684 4.350 0.000 0.000 0.305 91 T C -1.523 173.216 174.700 0.065 0.000 1.035 91 T CA -0.663 61.467 62.100 0.050 0.000 1.145 91 T CB 0.984 69.884 68.868 0.054 0.000 0.963 91 T HN 0.274 nan 8.240 nan 0.000 0.545 92 P HA 0.122 nan 4.420 nan 0.000 0.257 92 P C 0.676 178.015 177.300 0.065 0.000 1.325 92 P CA -0.231 62.907 63.100 0.063 0.000 0.850 92 P CB -0.256 31.472 31.700 0.047 0.000 1.324 93 T N -1.345 113.249 114.554 0.066 0.000 2.754 93 T HA 0.429 4.779 4.350 0.000 0.000 0.286 93 T C -2.655 172.092 174.700 0.078 0.000 0.997 93 T CA -1.605 60.531 62.100 0.059 0.000 0.982 93 T CB 0.352 69.249 68.868 0.049 0.000 1.027 93 T HN -0.115 nan 8.240 nan 0.000 0.529 94 P HA 0.637 nan 4.420 nan 0.000 0.283 94 P C -0.876 176.468 177.300 0.073 0.000 1.278 94 P CA -0.712 62.431 63.100 0.072 0.000 0.834 94 P CB 1.342 33.078 31.700 0.061 0.000 1.150 95 V N -3.350 116.607 119.914 0.072 0.000 3.226 95 V HA 0.450 4.570 4.120 0.000 0.000 0.304 95 V C -0.751 175.387 176.094 0.073 0.000 1.336 95 V CA -1.107 61.237 62.300 0.074 0.000 1.066 95 V CB 1.451 33.337 31.823 0.106 0.000 1.087 95 V HN 0.124 nan 8.190 nan 0.000 0.451 96 V N 3.328 123.297 119.914 0.092 0.000 2.364 96 V HA 0.269 4.389 4.120 0.000 0.000 0.252 96 V C 1.606 177.762 176.094 0.103 0.000 1.075 96 V CA -0.099 62.280 62.300 0.132 0.000 1.033 96 V CB -0.303 31.604 31.823 0.140 0.000 1.116 96 V HN 0.865 nan 8.190 nan 0.000 0.488 97 R N 1.912 122.451 120.500 0.065 0.000 2.075 97 R HA 0.074 4.414 4.340 0.000 0.000 0.226 97 R C 1.147 177.475 176.300 0.046 0.000 1.114 97 R CA 0.790 56.865 56.100 -0.042 0.000 0.972 97 R CB 0.037 30.282 30.300 -0.092 0.000 0.869 97 R HN 0.633 nan 8.270 nan 0.000 0.437 98 S N -0.779 115.001 115.700 0.134 0.000 2.704 98 S HA 0.675 5.145 4.470 0.000 0.000 0.296 98 S C -1.683 173.004 174.600 0.144 0.000 1.138 98 S CA -0.683 57.597 58.200 0.133 0.000 0.875 98 S CB 1.248 64.527 63.200 0.132 0.000 1.151 98 S HN -0.016 nan 8.310 nan 0.000 0.500 99 L N 1.708 122.981 121.223 0.084 0.000 2.705 99 L HA 0.517 4.857 4.340 0.000 0.000 0.260 99 L C -1.329 175.466 176.870 -0.126 0.000 0.921 99 L CA 0.237 55.063 54.840 -0.024 0.000 0.948 99 L CB 1.784 43.940 42.059 0.161 0.000 1.427 99 L HN 0.832 nan 8.230 nan 0.000 0.432 100 T N 4.600 118.925 114.554 -0.382 0.000 2.890 100 T HA 0.609 4.959 4.350 0.000 0.000 0.295 100 T C -0.849 173.617 174.700 -0.389 0.000 0.993 100 T CA -0.155 61.772 62.100 -0.288 0.000 0.979 100 T CB 0.469 69.223 68.868 -0.190 0.000 0.967 100 T HN 0.146 nan 8.240 nan 0.000 0.441 101 F N 2.618 122.699 119.950 0.219 0.000 2.415 101 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 101 F C 0.820 176.779 175.800 0.266 0.000 1.119 101 F CA -0.912 57.235 58.000 0.245 0.000 1.069 101 F CB 1.281 40.441 39.000 0.267 0.000 1.124 101 F HN 0.163 nan 8.300 nan 0.000 0.472 102 K N 1.599 122.191 120.400 0.321 0.000 2.270 102 K HA 0.502 4.822 4.320 0.000 0.000 0.255 102 K C -0.122 176.604 176.600 0.209 0.000 0.936 102 K CA -0.822 55.600 56.287 0.225 0.000 0.809 102 K CB 2.254 34.813 32.500 0.098 0.000 1.131 102 K HN 0.678 nan 8.250 nan 0.000 0.427 103 T N -0.766 113.896 114.554 0.179 0.000 2.948 103 T HA 0.130 4.480 4.350 0.000 0.000 0.285 103 T C 0.942 175.605 174.700 -0.062 0.000 1.019 103 T CA -0.624 61.517 62.100 0.069 0.000 1.013 103 T CB 0.825 69.778 68.868 0.142 0.000 1.117 103 T HN 0.706 nan 8.240 nan 0.000 0.533 104 N N 0.844 119.390 118.700 -0.257 0.000 2.512 104 N HA 0.003 4.743 4.740 0.000 0.000 0.183 104 N C 0.993 176.412 175.510 -0.152 0.000 1.073 104 N CA 0.396 53.276 53.050 -0.283 0.000 0.911 104 N CB 0.026 38.135 38.487 -0.629 0.000 0.964 104 N HN 0.319 nan 8.380 nan 0.000 0.447 105 K N 0.058 120.397 120.400 -0.102 0.000 2.500 105 K HA 0.202 4.522 4.320 0.000 0.000 0.206 105 K C 0.862 177.448 176.600 -0.024 0.000 1.034 105 K CA 0.280 56.540 56.287 -0.045 0.000 1.179 105 K CB -0.009 32.482 32.500 -0.016 0.000 0.884 105 K HN 0.420 nan 8.250 nan 0.000 0.493 106 G N 1.840 110.623 108.800 -0.028 0.000 2.168 106 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 106 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 106 G C 0.117 174.998 174.900 -0.031 0.000 0.977 106 G CA 0.259 45.344 45.100 -0.025 0.000 0.659 106 G HN 0.349 nan 8.290 nan 0.000 0.533 107 R N -0.039 120.454 120.500 -0.011 0.000 2.500 107 R HA 0.614 4.954 4.340 0.000 0.000 0.275 107 R C -0.297 175.964 176.300 -0.065 0.000 1.051 107 R CA 0.222 56.280 56.100 -0.069 0.000 1.088 107 R CB 0.890 31.182 30.300 -0.014 0.000 1.063 107 R HN 0.147 nan 8.270 nan 0.000 0.511 108 T N 2.343 116.739 114.554 -0.263 0.000 2.916 108 T HA 0.456 4.806 4.350 0.000 0.000 0.298 108 T C -1.252 173.204 174.700 -0.408 0.000 1.031 108 T CA -0.555 61.446 62.100 -0.165 0.000 0.993 108 T CB 0.744 69.537 68.868 -0.125 0.000 1.045 108 T HN 0.230 nan 8.240 nan 0.000 0.454 109 F N 2.042 122.043 119.950 0.085 0.000 2.449 109 F HA 0.693 5.220 4.527 0.000 0.000 0.342 109 F C 1.068 176.762 175.800 -0.178 0.000 1.127 109 F CA -0.036 58.047 58.000 0.138 0.000 0.975 109 F CB 1.575 40.817 39.000 0.402 0.000 1.146 109 F HN 0.992 nan 8.300 nan 0.000 0.444 110 G N 3.628 112.010 108.800 -0.698 0.000 2.482 110 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 110 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 110 G C -2.909 171.635 174.900 -0.594 0.000 1.271 110 G CA -1.095 43.137 45.100 -1.446 0.000 0.944 110 G HN 0.549 nan 8.290 nan 0.000 0.568 111 P HA 0.411 nan 4.420 nan 0.000 0.269 111 P C -1.200 175.745 177.300 -0.592 0.000 1.209 111 P CA 0.314 63.153 63.100 -0.436 0.000 0.776 111 P CB 0.292 31.862 31.700 -0.216 0.000 0.876 112 Y N 0.604 120.804 120.300 -0.167 0.000 2.387 112 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 112 Y C 1.565 177.378 175.900 -0.145 0.000 1.067 112 Y CA 0.817 58.699 58.100 -0.364 0.000 1.114 112 Y CB 1.291 39.500 38.460 -0.418 0.000 1.208 112 Y HN 0.910 nan 8.280 nan 0.000 0.458 113 G N 2.157 111.032 108.800 0.125 0.000 2.525 113 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 113 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 113 G C -1.379 173.541 174.900 0.033 0.000 1.238 113 G CA -0.422 44.785 45.100 0.179 0.000 0.926 113 G HN 0.568 nan 8.290 nan 0.000 0.574 114 D N 1.225 121.603 120.400 -0.038 0.000 2.217 114 D HA 0.526 5.166 4.640 0.000 0.000 0.243 114 D C 0.192 176.343 176.300 -0.248 0.000 1.054 114 D CA -0.275 53.649 54.000 -0.128 0.000 0.838 114 D CB 1.444 42.167 40.800 -0.130 0.000 1.162 114 D HN 0.416 nan 8.370 nan 0.000 0.472 115 E N 1.724 121.663 120.200 -0.435 0.000 2.261 115 E HA 0.098 4.448 4.350 0.000 0.000 0.308 115 E C -0.491 175.429 176.600 -1.133 0.000 1.400 115 E CA -0.077 55.668 56.400 -1.091 0.000 1.542 115 E CB 0.365 29.519 29.700 -0.910 0.000 1.369 115 E HN 0.256 nan 8.360 nan 0.000 0.493 116 E N -0.002 119.838 120.200 -0.600 0.000 2.238 116 E HA 0.567 4.917 4.350 0.000 0.000 0.267 116 E C 0.138 176.764 176.600 0.045 0.000 0.887 116 E CA 0.097 56.353 56.400 -0.240 0.000 0.769 116 E CB 1.496 31.117 29.700 -0.132 0.000 1.187 116 E HN 0.304 nan 8.360 nan 0.000 0.416 117 G N 1.738 110.619 108.800 0.136 0.000 2.545 117 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 117 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 117 G C -0.610 174.474 174.900 0.307 0.000 1.314 117 G CA -0.398 44.824 45.100 0.203 0.000 0.906 117 G HN 0.901 nan 8.290 nan 0.000 0.563 118 T N -0.710 113.980 114.554 0.226 0.000 2.799 118 T HA 0.448 4.798 4.350 0.000 0.000 0.296 118 T C 0.009 174.796 174.700 0.144 0.000 0.947 118 T CA 0.238 62.448 62.100 0.182 0.000 1.141 118 T CB 1.306 70.258 68.868 0.140 0.000 0.891 118 T HN 1.214 nan 8.240 nan 0.000 0.533 119 Y N 4.590 124.780 120.300 -0.184 0.000 2.326 119 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 119 Y C -0.584 175.160 175.900 -0.261 0.000 1.240 119 Y CA -2.025 55.719 58.100 -0.593 0.000 1.365 119 Y CB 0.527 38.551 38.460 -0.728 0.000 1.289 119 Y HN 0.723 nan 8.280 nan 0.000 0.548 120 F N 4.109 123.383 119.950 -1.126 0.000 2.574 120 F HA 0.547 5.074 4.527 0.000 0.000 0.313 120 F C -1.926 173.058 175.800 -1.360 0.000 1.130 120 F CA -1.245 56.124 58.000 -1.052 0.000 0.936 120 F CB 1.115 39.583 39.000 -0.887 0.000 1.219 120 F HN 0.455 nan 8.300 nan 0.000 0.445 121 N N 3.972 122.126 118.700 -0.911 0.000 2.295 121 N HA 0.457 5.197 4.740 0.000 0.000 0.293 121 N C -2.228 173.095 175.510 -0.311 0.000 1.040 121 N CA -0.656 51.990 53.050 -0.672 0.000 0.840 121 N CB 2.045 40.207 38.487 -0.540 0.000 1.468 121 N HN 0.912 nan 8.380 nan 0.000 0.478 122 L N 4.921 125.998 121.223 -0.243 0.000 2.435 122 L HA 0.608 4.948 4.340 0.000 0.000 0.253 122 L C -2.643 174.223 176.870 -0.008 0.000 1.087 122 L CA -1.657 53.138 54.840 -0.076 0.000 0.950 122 L CB 0.822 42.834 42.059 -0.079 0.000 1.304 122 L HN 0.523 nan 8.230 nan 0.000 0.453 123 P HA 0.339 nan 4.420 nan 0.000 0.287 123 P C -0.548 176.788 177.300 0.061 0.000 1.294 123 P CA -0.040 63.078 63.100 0.031 0.000 0.776 123 P CB 0.837 32.550 31.700 0.023 0.000 0.889 124 I N 3.013 123.632 120.570 0.082 0.000 2.312 124 I HA 0.221 4.391 4.170 0.000 0.000 0.290 124 I C 1.241 177.419 176.117 0.102 0.000 1.008 124 I CA -0.190 61.171 61.300 0.102 0.000 1.226 124 I CB 1.480 39.563 38.000 0.138 0.000 1.371 124 I HN 0.342 nan 8.210 nan 0.000 0.468 125 E N 3.490 123.741 120.200 0.085 0.000 2.216 125 E HA 0.038 4.388 4.350 0.000 0.000 0.192 125 E C 0.035 176.688 176.600 0.089 0.000 0.973 125 E CA 0.516 56.964 56.400 0.079 0.000 0.851 125 E CB 0.353 30.088 29.700 0.058 0.000 0.804 125 E HN 0.527 nan 8.360 nan 0.000 0.477 126 N N -0.593 118.157 118.700 0.083 0.000 2.478 126 N HA 0.403 5.143 4.740 0.000 0.000 0.291 126 N C -1.042 174.506 175.510 0.063 0.000 1.090 126 N CA 0.353 53.447 53.050 0.072 0.000 0.911 126 N CB 1.930 40.447 38.487 0.049 0.000 1.546 126 N HN 0.171 nan 8.380 nan 0.000 0.500 127 G N 0.665 109.499 108.800 0.055 0.000 2.355 127 G HA2 0.239 4.199 3.960 0.000 0.000 0.619 127 G HA3 0.239 4.199 3.960 0.000 0.000 0.619 127 G C -2.450 172.477 174.900 0.044 0.000 1.337 127 G CA -0.961 44.158 45.100 0.031 0.000 0.993 127 G HN 0.445 nan 8.290 nan 0.000 0.599 128 L N -0.177 121.058 121.223 0.019 0.000 2.401 128 L HA 0.666 5.006 4.340 0.000 0.000 0.266 128 L C 0.470 177.382 176.870 0.071 0.000 0.991 128 L CA -0.755 54.113 54.840 0.047 0.000 0.818 128 L CB 1.889 43.911 42.059 -0.062 0.000 1.321 128 L HN 0.662 nan 8.230 nan 0.000 0.413 129 I N 2.082 122.719 120.570 0.112 0.000 2.496 129 I HA 0.170 4.340 4.170 0.000 0.000 0.285 129 I C 0.822 176.961 176.117 0.038 0.000 1.080 129 I CA 0.071 61.395 61.300 0.041 0.000 1.404 129 I CB 1.247 39.243 38.000 -0.006 0.000 1.403 129 I HN 0.460 nan 8.210 nan 0.000 0.539 130 V N 5.301 125.219 119.914 0.006 0.000 3.398 130 V HA 0.552 4.672 4.120 0.000 0.000 0.298 130 V C 0.300 176.361 176.094 -0.055 0.000 1.496 130 V CA 0.478 62.779 62.300 0.001 0.000 1.044 130 V CB 0.423 32.246 31.823 -0.000 0.000 0.880 130 V HN 0.828 nan 8.190 nan 0.000 0.443 131 G N -0.238 108.557 108.800 -0.009 0.000 2.720 131 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 131 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 131 G C -2.013 172.935 174.900 0.080 0.000 1.437 131 G CA -0.536 44.669 45.100 0.173 0.000 0.886 131 G HN 0.024 nan 8.290 nan 0.000 0.509 132 F N 0.730 121.022 119.950 0.571 0.000 2.507 132 F HA 0.665 5.192 4.527 0.000 0.000 0.325 132 F C 0.472 176.564 175.800 0.487 0.000 1.116 132 F CA -0.661 57.644 58.000 0.509 0.000 0.930 132 F CB 2.822 42.257 39.000 0.724 0.000 1.146 132 F HN 0.298 nan 8.300 nan 0.000 0.447 133 K N 1.443 121.995 120.400 0.253 0.000 2.340 133 K HA 0.904 5.224 4.320 0.000 0.000 0.244 133 K C -0.395 175.746 176.600 -0.766 0.000 0.973 133 K CA -0.742 55.452 56.287 -0.155 0.000 0.828 133 K CB 2.334 34.679 32.500 -0.259 0.000 1.226 133 K HN 0.857 nan 8.250 nan 0.000 0.437 134 G N 1.141 108.953 108.800 -1.647 0.000 2.321 134 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 134 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 134 G C -1.841 171.998 174.900 -1.769 0.000 1.287 134 G CA -0.905 43.220 45.100 -1.624 0.000 0.846 134 G HN 0.505 nan 8.290 nan 0.000 0.508 135 R N -0.539 119.405 120.500 -0.927 0.000 2.574 135 R HA 0.680 5.020 4.340 0.000 0.000 0.288 135 R C -1.533 174.793 176.300 0.044 0.000 1.004 135 R CA -0.696 55.145 56.100 -0.432 0.000 0.895 135 R CB 2.451 32.608 30.300 -0.239 0.000 1.191 135 R HN 0.457 nan 8.270 nan 0.000 0.444 136 T N 1.258 116.001 114.554 0.316 0.000 2.890 136 T HA 0.334 4.684 4.350 0.000 0.000 0.295 136 T C 0.397 175.225 174.700 0.213 0.000 0.993 136 T CA -0.583 61.706 62.100 0.314 0.000 0.979 136 T CB 1.877 70.993 68.868 0.413 0.000 0.967 136 T HN 0.768 nan 8.240 nan 0.000 0.441 137 G N 1.652 110.539 108.800 0.145 0.000 2.600 137 G HA2 0.104 4.064 3.960 0.000 0.000 0.225 137 G HA3 0.104 4.064 3.960 0.000 0.000 0.225 137 G C 0.587 175.542 174.900 0.092 0.000 1.623 137 G CA 0.190 45.355 45.100 0.109 0.000 0.903 137 G HN 0.580 nan 8.290 nan 0.000 0.574 138 D N -0.679 119.767 120.400 0.078 0.000 2.355 138 D HA 0.248 4.888 4.640 0.000 0.000 0.206 138 D C 0.265 176.592 176.300 0.045 0.000 1.010 138 D CA 0.236 54.263 54.000 0.044 0.000 0.875 138 D CB 0.491 41.307 40.800 0.028 0.000 0.966 138 D HN 0.235 nan 8.370 nan 0.000 0.512 139 L N -2.613 118.670 121.223 0.100 0.000 2.600 139 L HA 0.443 4.783 4.340 0.000 0.000 0.257 139 L C -0.988 175.984 176.870 0.171 0.000 1.048 139 L CA -1.536 53.384 54.840 0.133 0.000 0.869 139 L CB 0.292 42.458 42.059 0.179 0.000 1.482 139 L HN -0.335 nan 8.230 nan 0.000 0.408 140 L N 1.547 122.888 121.223 0.196 0.000 2.745 140 L HA 0.094 4.434 4.340 0.000 0.000 0.273 140 L C 0.536 177.483 176.870 0.129 0.000 1.156 140 L CA 1.016 55.962 54.840 0.176 0.000 0.982 140 L CB -0.842 41.314 42.059 0.162 0.000 1.295 140 L HN 0.757 nan 8.230 nan 0.000 0.483 141 D N 3.007 123.466 120.400 0.097 0.000 2.110 141 D HA 0.244 4.884 4.640 0.000 0.000 0.202 141 D C 0.373 176.675 176.300 0.004 0.000 0.975 141 D CA 1.563 55.595 54.000 0.055 0.000 0.839 141 D CB 0.278 41.098 40.800 0.033 0.000 0.996 141 D HN 0.731 nan 8.370 nan 0.000 0.464 142 A N -0.663 122.119 122.820 -0.063 0.000 2.583 142 A HA 0.758 5.078 4.320 0.000 0.000 0.289 142 A C -1.635 175.835 177.584 -0.191 0.000 1.151 142 A CA -0.572 51.394 52.037 -0.118 0.000 0.695 142 A CB 1.389 20.294 19.000 -0.157 0.000 1.290 142 A HN 0.123 nan 8.150 nan 0.000 0.419 143 I N -0.964 119.501 120.570 -0.176 0.000 2.828 143 I HA 0.651 4.821 4.170 0.000 0.000 0.295 143 I C -0.353 175.757 176.117 -0.011 0.000 1.459 143 I CA -0.072 61.133 61.300 -0.157 0.000 1.015 143 I CB 2.046 39.984 38.000 -0.103 0.000 1.345 143 I HN 1.221 nan 8.210 nan 0.000 0.449 144 G N 5.841 114.647 108.800 0.010 0.000 2.866 144 G HA2 0.812 4.772 3.960 0.000 0.000 0.289 144 G HA3 0.812 4.772 3.960 0.000 0.000 0.289 144 G C -1.567 173.385 174.900 0.087 0.000 1.396 144 G CA -0.671 44.472 45.100 0.072 0.000 0.848 144 G HN 0.929 nan 8.290 nan 0.000 0.515 145 I N -3.209 117.342 120.570 -0.032 0.000 3.102 145 I HA 0.627 4.797 4.170 0.000 0.000 0.310 145 I C -1.420 174.549 176.117 -0.246 0.000 1.246 145 I CA -1.255 59.941 61.300 -0.173 0.000 0.979 145 I CB 2.620 40.561 38.000 -0.098 0.000 1.267 145 I HN 0.385 nan 8.210 nan 0.000 0.451 146 H N 3.537 122.563 119.070 -0.074 0.000 2.573 146 H HA 0.764 5.320 4.556 0.000 0.000 0.351 146 H C -0.933 174.366 175.328 -0.048 0.000 1.163 146 H CA -0.540 55.481 56.048 -0.045 0.000 1.205 146 H CB 2.122 31.861 29.762 -0.038 0.000 1.605 146 H HN 0.566 nan 8.280 nan 0.000 0.525 147 M N 0.872 120.540 119.600 0.114 0.000 2.520 147 M HA 0.408 4.888 4.480 0.000 0.000 0.283 147 M C -0.414 175.904 176.300 0.030 0.000 1.237 147 M CA -0.667 54.667 55.300 0.057 0.000 0.885 147 M CB 2.864 35.498 32.600 0.056 0.000 1.727 147 M HN 0.480 nan 8.290 nan 0.000 0.468 148 S N 0.766 116.473 115.700 0.012 0.000 2.688 148 S HA 0.815 5.285 4.470 0.000 0.000 0.275 148 S C -1.673 172.919 174.600 -0.013 0.000 1.175 148 S CA -0.751 57.445 58.200 -0.007 0.000 0.818 148 S CB 1.525 64.710 63.200 -0.025 0.000 1.157 148 S HN 0.614 nan 8.310 nan 0.000 0.482 149 L N 0.000 121.210 121.223 -0.022 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 149 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502