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 2erj_1_E DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KRGFRRIKSG SLYMLcTGSS DATA SEQUENCE SHSSWDNQcQ cTSSAXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE PGHcREPPPW ENEATERIYH FVVGQMVYYQ cVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQPQ LIcTG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 L N 0.915 122.144 121.223 0.009 0.000 2.672 2 L HA 0.415 4.755 4.340 -0.000 0.000 0.256 2 L C -1.585 175.320 176.870 0.058 0.000 0.946 2 L CA -0.490 54.378 54.840 0.048 0.000 0.889 2 L CB 1.722 43.801 42.059 0.034 0.000 1.441 2 L HN 0.177 nan 8.230 nan 0.000 0.418 3 c N 2.240 120.920 118.600 0.132 0.000 2.415 3 c HA 0.238 4.808 4.570 -0.000 0.000 0.369 3 c C 1.680 175.896 174.090 0.210 0.000 1.279 3 c CA -0.673 55.744 56.329 0.147 0.000 1.886 3 c CB 0.321 42.993 42.510 0.270 0.000 2.468 3 c HN 0.887 nan 8.230 nan 0.000 0.553 4 D N 2.342 122.831 120.400 0.148 0.000 2.137 4 D HA -0.142 4.498 4.640 -0.000 0.000 0.189 4 D C 0.682 177.101 176.300 0.199 0.000 0.998 4 D CA 1.974 56.058 54.000 0.140 0.000 0.839 4 D CB 0.085 40.947 40.800 0.104 0.000 0.962 4 D HN 0.878 nan 8.370 nan 0.000 0.446 5 D N -0.843 119.715 120.400 0.264 0.000 2.549 5 D HA 0.352 4.992 4.640 -0.000 0.000 0.270 5 D C -0.300 176.239 176.300 0.398 0.000 1.181 5 D CA -0.784 53.377 54.000 0.268 0.000 1.070 5 D CB 0.530 41.452 40.800 0.204 0.000 1.154 5 D HN 0.167 nan 8.370 nan 0.000 0.602 6 D N -2.831 117.682 120.400 0.189 0.000 2.440 6 D HA 0.448 5.087 4.640 -0.000 0.000 0.258 6 D C -2.659 173.213 176.300 -0.713 0.000 1.092 6 D CA -1.941 52.035 54.000 -0.039 0.000 1.016 6 D CB -0.353 40.490 40.800 0.072 0.000 1.141 6 D HN 0.058 nan 8.370 nan 0.000 0.552 7 P HA 0.159 nan 4.420 nan 0.000 0.268 7 P C -2.388 174.493 177.300 -0.699 0.000 1.208 7 P CA -0.533 61.626 63.100 -1.568 0.000 0.777 7 P CB -0.418 30.158 31.700 -1.873 0.000 0.875 8 P HA 0.023 nan 4.420 nan 0.000 0.270 8 P C -0.607 176.653 177.300 -0.066 0.000 1.221 8 P CA 0.408 63.399 63.100 -0.182 0.000 0.788 8 P CB 0.344 31.928 31.700 -0.194 0.000 0.904 9 E N 1.269 121.462 120.200 -0.012 0.000 2.073 9 E HA 0.278 4.628 4.350 -0.000 0.000 0.269 9 E C -0.396 176.199 176.600 -0.009 0.000 0.917 9 E CA -0.516 55.928 56.400 0.073 0.000 0.757 9 E CB 0.495 30.228 29.700 0.055 0.000 1.111 9 E HN 0.255 nan 8.360 nan 0.000 0.410 10 I N 4.773 125.346 120.570 0.004 0.000 2.371 10 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 10 I C -2.049 174.021 176.117 -0.078 0.000 1.028 10 I CA -2.662 58.582 61.300 -0.093 0.000 1.345 10 I CB 0.368 38.256 38.000 -0.186 0.000 1.407 10 I HN 0.188 nan 8.210 nan 0.000 0.501 11 P HA 0.052 nan 4.420 nan 0.000 0.265 11 P C -0.205 176.876 177.300 -0.364 0.000 1.193 11 P CA 0.468 63.368 63.100 -0.333 0.000 0.765 11 P CB 0.136 31.597 31.700 -0.398 0.000 0.823 12 H N -0.910 118.031 119.070 -0.215 0.000 2.839 12 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 12 H C 0.024 175.206 175.328 -0.243 0.000 1.224 12 H CA 1.063 56.867 56.048 -0.407 0.000 1.144 12 H CB -1.971 27.207 29.762 -0.973 0.000 1.372 12 H HN 0.643 nan 8.280 nan 0.000 0.408 13 A N -0.195 122.623 122.820 -0.002 0.000 2.604 13 A HA 0.721 5.040 4.320 -0.000 0.000 0.295 13 A C 0.414 178.077 177.584 0.132 0.000 1.067 13 A CA 0.015 52.103 52.037 0.085 0.000 0.683 13 A CB 1.794 20.873 19.000 0.131 0.000 1.281 13 A HN 0.409 nan 8.150 nan 0.000 0.407 14 T N -1.536 113.081 114.554 0.104 0.000 2.883 14 T HA 0.877 5.227 4.350 -0.000 0.000 0.284 14 T C -0.606 174.046 174.700 -0.080 0.000 1.041 14 T CA -0.518 61.578 62.100 -0.007 0.000 1.007 14 T CB 1.258 70.053 68.868 -0.122 0.000 1.220 14 T HN 1.601 nan 8.240 nan 0.000 0.552 15 F N -1.153 118.602 119.950 -0.325 0.000 2.562 15 F HA 0.867 5.394 4.527 -0.000 0.000 0.319 15 F C -0.739 174.914 175.800 -0.244 0.000 1.154 15 F CA -1.194 56.468 58.000 -0.562 0.000 0.931 15 F CB 1.460 39.691 39.000 -1.281 0.000 1.198 15 F HN 0.560 nan 8.300 nan 0.000 0.444 16 K N 2.142 122.522 120.400 -0.033 0.000 2.281 16 K HA 0.898 5.218 4.320 -0.000 0.000 0.242 16 K C -1.056 175.535 176.600 -0.016 0.000 0.971 16 K CA -1.184 55.102 56.287 -0.002 0.000 0.834 16 K CB 2.302 34.807 32.500 0.008 0.000 1.181 16 K HN 0.884 nan 8.250 nan 0.000 0.435 17 A N 2.125 124.870 122.820 -0.124 0.000 2.304 17 A HA 0.326 4.646 4.320 -0.000 0.000 0.323 17 A C 0.338 177.725 177.584 -0.328 0.000 1.195 17 A CA -0.553 51.308 52.037 -0.293 0.000 0.826 17 A CB 0.820 19.489 19.000 -0.551 0.000 1.184 17 A HN 0.967 nan 8.150 nan 0.000 0.496 18 M N 1.365 120.839 119.600 -0.211 0.000 2.419 18 M HA 0.159 4.639 4.480 -0.000 0.000 0.264 18 M C 0.614 176.823 176.300 -0.152 0.000 1.082 18 M CA 1.476 56.687 55.300 -0.149 0.000 1.119 18 M CB 0.008 32.537 32.600 -0.119 0.000 1.398 18 M HN 0.858 nan 8.290 nan 0.000 0.453 19 A N -1.009 121.675 122.820 -0.227 0.000 2.572 19 A HA 0.594 4.914 4.320 -0.000 0.000 0.295 19 A C -2.006 175.463 177.584 -0.191 0.000 1.072 19 A CA -0.585 51.388 52.037 -0.107 0.000 0.691 19 A CB 0.786 19.803 19.000 0.028 0.000 1.291 19 A HN 0.256 nan 8.150 nan 0.000 0.404 20 Y N 1.875 122.321 120.300 0.242 0.000 2.334 20 Y HA 0.351 4.900 4.550 -0.000 0.000 0.336 20 Y C 0.725 176.650 175.900 0.042 0.000 0.960 20 Y CA -0.548 57.679 58.100 0.212 0.000 1.164 20 Y CB 1.530 40.174 38.460 0.306 0.000 1.155 20 Y HN 0.529 nan 8.280 nan 0.000 0.478 21 K N 2.924 123.362 120.400 0.064 0.000 2.414 21 K HA -0.003 4.317 4.320 -0.000 0.000 0.272 21 K C 0.202 176.700 176.600 -0.170 0.000 0.993 21 K CA -0.209 55.897 56.287 -0.302 0.000 0.964 21 K CB 0.627 33.017 32.500 -0.184 0.000 0.925 21 K HN 0.804 nan 8.250 nan 0.000 0.487 22 E N 0.014 120.055 120.200 -0.264 0.000 2.413 22 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 22 E C 0.648 177.181 176.600 -0.112 0.000 1.015 22 E CA 0.148 56.433 56.400 -0.192 0.000 0.916 22 E CB 0.296 29.886 29.700 -0.183 0.000 0.947 22 E HN 0.762 nan 8.360 nan 0.000 0.440 23 G N 2.166 110.907 108.800 -0.099 0.000 2.179 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 23 G C 0.331 175.234 174.900 0.006 0.000 0.990 23 G CA 0.118 45.191 45.100 -0.044 0.000 0.646 23 G HN 0.810 nan 8.290 nan 0.000 0.517 24 T N 1.006 115.584 114.554 0.040 0.000 2.897 24 T HA 0.658 5.008 4.350 -0.000 0.000 0.294 24 T C 0.493 175.324 174.700 0.217 0.000 1.004 24 T CA 0.009 62.208 62.100 0.164 0.000 1.106 24 T CB 0.327 69.378 68.868 0.304 0.000 0.949 24 T HN 0.262 nan 8.240 nan 0.000 0.520 25 M N 4.703 124.426 119.600 0.205 0.000 2.311 25 M HA 0.481 4.961 4.480 -0.000 0.000 0.325 25 M C -1.154 175.236 176.300 0.150 0.000 1.061 25 M CA -0.998 54.419 55.300 0.196 0.000 0.957 25 M CB 2.011 34.618 32.600 0.010 0.000 1.646 25 M HN 0.418 nan 8.290 nan 0.000 0.434 26 L N 4.144 125.410 121.223 0.073 0.000 2.305 26 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 26 L C -0.671 176.114 176.870 -0.141 0.000 1.013 26 L CA -0.224 54.446 54.840 -0.283 0.000 0.819 26 L CB 0.903 42.641 42.059 -0.535 0.000 1.227 26 L HN 0.554 nan 8.230 nan 0.000 0.417 27 N N 2.760 121.380 118.700 -0.134 0.000 2.453 27 N HA 0.150 4.890 4.740 -0.000 0.000 0.253 27 N C -0.732 174.745 175.510 -0.055 0.000 1.252 27 N CA -0.077 52.967 53.050 -0.010 0.000 0.917 27 N CB 0.482 38.982 38.487 0.022 0.000 1.117 27 N HN 0.631 nan 8.380 nan 0.000 0.442 28 c N 2.040 120.601 118.600 -0.065 0.000 2.203 28 c HA 0.256 4.826 4.570 -0.000 0.000 0.413 28 c C -0.063 174.081 174.090 0.091 0.000 1.054 28 c CA -0.832 55.436 56.329 -0.102 0.000 1.496 28 c CB -1.618 40.714 42.510 -0.297 0.000 1.573 28 c HN 0.450 nan 8.230 nan 0.000 0.498 29 E N 0.713 121.036 120.200 0.204 0.000 2.301 29 E HA 0.333 4.683 4.350 -0.000 0.000 0.275 29 E C -0.322 176.403 176.600 0.209 0.000 1.030 29 E CA -0.070 56.422 56.400 0.154 0.000 0.852 29 E CB 1.301 31.052 29.700 0.084 0.000 1.060 29 E HN 0.535 nan 8.360 nan 0.000 0.401 30 c N 1.919 120.608 118.600 0.150 0.000 2.454 30 c HA 0.362 4.932 4.570 -0.000 0.000 0.336 30 c C 0.760 174.911 174.090 0.103 0.000 1.189 30 c CA -0.915 55.497 56.329 0.138 0.000 1.877 30 c CB 0.983 43.606 42.510 0.188 0.000 2.348 30 c HN 0.713 nan 8.230 nan 0.000 0.508 31 K N 1.118 121.561 120.400 0.071 0.000 2.440 31 K HA 0.053 4.373 4.320 -0.000 0.000 0.270 31 K C 0.276 177.022 176.600 0.244 0.000 0.980 31 K CA 0.213 56.570 56.287 0.115 0.000 0.953 31 K CB 0.398 32.941 32.500 0.072 0.000 0.925 31 K HN 0.594 nan 8.250 nan 0.000 0.497 32 R N 1.445 122.034 120.500 0.147 0.000 2.504 32 R HA -0.074 4.266 4.340 -0.000 0.000 0.291 32 R C 0.824 177.164 176.300 0.068 0.000 0.974 32 R CA 1.360 57.516 56.100 0.094 0.000 1.077 32 R CB -0.028 30.299 30.300 0.046 0.000 0.926 32 R HN 1.017 nan 8.270 nan 0.000 0.407 33 G N 2.300 111.072 108.800 -0.046 0.000 2.218 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 33 G C -0.227 174.370 174.900 -0.505 0.000 0.994 33 G CA -0.594 44.323 45.100 -0.305 0.000 0.637 33 G HN 0.486 nan 8.290 nan 0.000 0.505 34 F N 0.430 120.384 119.950 0.007 0.000 2.639 34 F HA 0.894 5.421 4.527 -0.000 0.000 0.339 34 F C 0.653 176.465 175.800 0.020 0.000 1.071 34 F CA -0.832 57.177 58.000 0.015 0.000 0.994 34 F CB 1.626 40.639 39.000 0.022 0.000 1.341 34 F HN 0.324 nan 8.300 nan 0.000 0.498 35 R N -0.365 120.279 120.500 0.240 0.000 2.707 35 R HA 0.645 4.985 4.340 -0.000 0.000 0.272 35 R C -1.652 174.716 176.300 0.113 0.000 1.011 35 R CA -1.405 54.774 56.100 0.132 0.000 0.893 35 R CB 1.517 31.862 30.300 0.075 0.000 1.233 35 R HN 0.682 nan 8.270 nan 0.000 0.464 36 R N 2.144 122.685 120.500 0.068 0.000 2.537 36 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 36 R C 0.032 176.338 176.300 0.010 0.000 1.058 36 R CA -0.534 55.581 56.100 0.025 0.000 1.057 36 R CB 0.283 30.574 30.300 -0.016 0.000 0.973 36 R HN 0.488 nan 8.270 nan 0.000 0.438 37 I N 2.496 123.064 120.570 -0.004 0.000 2.932 37 I HA -0.131 4.039 4.170 -0.000 0.000 0.295 37 I C 0.712 176.820 176.117 -0.016 0.000 1.227 37 I CA 0.448 61.745 61.300 -0.005 0.000 1.429 37 I CB 0.257 38.247 38.000 -0.017 0.000 1.339 37 I HN 0.592 nan 8.210 nan 0.000 0.589 38 K N 4.441 124.836 120.400 -0.008 0.000 2.504 38 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 38 K C 0.791 177.376 176.600 -0.025 0.000 1.025 38 K CA 0.531 56.810 56.287 -0.014 0.000 1.093 38 K CB 0.067 32.562 32.500 -0.008 0.000 0.873 38 K HN 0.759 nan 8.250 nan 0.000 0.483 39 S N -0.155 115.527 115.700 -0.031 0.000 3.380 39 S HA -0.183 4.287 4.470 -0.000 0.000 0.300 39 S C 0.805 175.370 174.600 -0.058 0.000 1.255 39 S CA 0.741 58.916 58.200 -0.041 0.000 0.963 39 S CB -1.648 61.532 63.200 -0.033 0.000 1.106 39 S HN 0.989 nan 8.310 nan 0.000 0.629 40 G N 0.725 109.486 108.800 -0.065 0.000 2.486 40 G HA2 0.511 4.471 3.960 -0.000 0.000 0.272 40 G HA3 0.511 4.471 3.960 -0.000 0.000 0.272 40 G C -0.062 174.762 174.900 -0.126 0.000 1.426 40 G CA -0.050 44.995 45.100 -0.091 0.000 1.058 40 G HN 0.433 nan 8.290 nan 0.000 0.531 41 S N -1.107 114.493 115.700 -0.167 0.000 2.578 41 S HA 0.349 4.818 4.470 -0.000 0.000 0.283 41 S C 1.422 175.881 174.600 -0.235 0.000 1.195 41 S CA -0.626 57.436 58.200 -0.230 0.000 1.050 41 S CB 1.544 64.593 63.200 -0.252 0.000 1.012 41 S HN 0.397 nan 8.310 nan 0.000 0.511 42 L N 1.430 122.472 121.223 -0.302 0.000 2.127 42 L HA 0.136 4.476 4.340 -0.000 0.000 0.203 42 L C -0.125 176.685 176.870 -0.101 0.000 1.080 42 L CA 0.870 55.596 54.840 -0.190 0.000 0.768 42 L CB -0.025 41.946 42.059 -0.148 0.000 0.924 42 L HN 0.763 nan 8.230 nan 0.000 0.444 43 Y N -3.515 116.743 120.300 -0.070 0.000 2.615 43 Y HA 0.625 5.174 4.550 -0.000 0.000 0.341 43 Y C -0.679 175.178 175.900 -0.072 0.000 1.089 43 Y CA -1.929 56.131 58.100 -0.066 0.000 1.049 43 Y CB 0.914 39.381 38.460 0.011 0.000 1.296 43 Y HN -0.235 nan 8.280 nan 0.000 0.470 44 M N 2.870 122.587 119.600 0.195 0.000 2.129 44 M HA 0.395 4.875 4.480 -0.000 0.000 0.348 44 M C -1.323 175.281 176.300 0.508 0.000 1.116 44 M CA -0.738 54.701 55.300 0.232 0.000 1.022 44 M CB 1.499 34.099 32.600 -0.000 0.000 1.599 44 M HN 0.671 nan 8.290 nan 0.000 0.449 45 L N 3.732 125.235 121.223 0.466 0.000 2.357 45 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 45 L C -0.873 176.102 176.870 0.174 0.000 1.080 45 L CA -0.180 54.855 54.840 0.324 0.000 0.803 45 L CB 1.550 43.758 42.059 0.247 0.000 1.174 45 L HN 0.874 nan 8.230 nan 0.000 0.443 46 c N 4.097 122.614 118.600 -0.138 0.000 2.225 46 c HA 0.770 5.340 4.570 -0.000 0.000 0.323 46 c C -0.111 173.794 174.090 -0.308 0.000 1.164 46 c CA -0.231 55.743 56.329 -0.591 0.000 1.565 46 c CB -0.982 40.933 42.510 -0.992 0.000 2.124 46 c HN 0.914 nan 8.230 nan 0.000 0.461 47 T N 3.376 117.791 114.554 -0.232 0.000 2.912 47 T HA 0.787 5.137 4.350 -0.000 0.000 0.288 47 T C 0.575 175.185 174.700 -0.151 0.000 1.030 47 T CA -0.115 61.900 62.100 -0.141 0.000 1.020 47 T CB 1.715 70.544 68.868 -0.065 0.000 1.056 47 T HN 1.043 nan 8.240 nan 0.000 0.480 48 G N 0.271 108.983 108.800 -0.147 0.000 5.413 48 G HA2 0.123 4.083 3.960 -0.000 0.000 0.206 48 G HA3 0.123 4.083 3.960 -0.000 0.000 0.206 48 G C 0.773 175.550 174.900 -0.205 0.000 0.794 48 G CA 0.055 45.041 45.100 -0.190 0.000 0.751 48 G HN 0.739 nan 8.290 nan 0.000 0.334 49 S N -0.539 115.068 115.700 -0.155 0.000 2.595 49 S HA 0.036 4.506 4.470 -0.000 0.000 0.235 49 S C 1.692 176.201 174.600 -0.153 0.000 0.974 49 S CA 1.251 59.376 58.200 -0.124 0.000 0.942 49 S CB 0.074 63.225 63.200 -0.081 0.000 0.766 49 S HN 0.139 nan 8.310 nan 0.000 0.536 50 S N 0.531 116.067 115.700 -0.275 0.000 2.556 50 S HA 0.332 4.802 4.470 -0.000 0.000 0.216 50 S C 0.625 174.963 174.600 -0.437 0.000 0.970 50 S CA 0.253 58.251 58.200 -0.336 0.000 0.912 50 S CB -0.048 62.938 63.200 -0.357 0.000 0.790 50 S HN 0.593 nan 8.310 nan 0.000 0.504 51 S N 0.348 115.822 115.700 -0.378 0.000 2.417 51 S HA -0.144 4.326 4.470 -0.000 0.000 0.260 51 S C -0.275 174.262 174.600 -0.105 0.000 1.333 51 S CA 0.964 59.060 58.200 -0.174 0.000 1.219 51 S CB -1.396 61.778 63.200 -0.044 0.000 1.510 51 S HN 0.917 nan 8.310 nan 0.000 0.656 52 H N -0.534 118.537 119.070 0.002 0.000 2.439 52 H HA 0.714 5.270 4.556 -0.000 0.000 0.228 52 H C -0.270 175.054 175.328 -0.007 0.000 1.423 52 H CA -0.277 55.775 56.048 0.007 0.000 1.386 52 H CB -0.245 29.524 29.762 0.012 0.000 1.641 52 H HN 0.028 nan 8.280 nan 0.000 0.508 53 S N 1.658 117.362 115.700 0.007 0.000 3.225 53 S HA 0.012 4.482 4.470 -0.000 0.000 0.378 53 S C 0.305 174.879 174.600 -0.044 0.000 1.190 53 S CA 0.532 58.696 58.200 -0.060 0.000 1.104 53 S CB -0.117 63.041 63.200 -0.070 0.000 0.795 53 S HN 0.701 nan 8.310 nan 0.000 0.517 54 S N 1.661 117.316 115.700 -0.075 0.000 2.786 54 S HA 0.600 5.070 4.470 -0.000 0.000 0.307 54 S C -0.858 173.627 174.600 -0.191 0.000 1.121 54 S CA -0.804 57.382 58.200 -0.023 0.000 0.975 54 S CB 0.647 63.902 63.200 0.091 0.000 1.220 54 S HN 0.746 nan 8.310 nan 0.000 0.550 55 W N 1.131 122.468 121.300 0.063 0.000 2.336 55 W HA 0.350 5.010 4.660 0.000 0.000 0.315 55 W C 0.274 176.808 176.519 0.025 0.000 1.016 55 W CA -0.413 56.958 57.345 0.043 0.000 1.318 55 W CB 0.758 30.238 29.460 0.034 0.000 1.247 55 W HN 0.708 nan 8.180 nan 0.000 0.414 56 D N 1.269 121.802 120.400 0.221 0.000 2.265 56 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 56 D C 0.508 176.867 176.300 0.097 0.000 0.977 56 D CA 1.550 55.628 54.000 0.131 0.000 0.871 56 D CB 0.268 41.128 40.800 0.101 0.000 0.925 56 D HN 0.205 nan 8.370 nan 0.000 0.485 57 N N -0.502 118.260 118.700 0.104 0.000 2.966 57 N HA 0.362 5.102 4.740 -0.000 0.000 0.314 57 N C -1.021 174.455 175.510 -0.057 0.000 1.397 57 N CA -0.533 52.515 53.050 -0.004 0.000 0.776 57 N CB 1.245 39.693 38.487 -0.065 0.000 1.576 57 N HN -0.135 nan 8.380 nan 0.000 0.592 58 Q N 0.433 120.153 119.800 -0.133 0.000 2.303 58 Q HA 0.422 4.762 4.340 -0.000 0.000 0.267 58 Q C -1.058 174.748 176.000 -0.323 0.000 1.011 58 Q CA -0.487 55.197 55.803 -0.199 0.000 0.740 58 Q CB 1.698 30.364 28.738 -0.119 0.000 1.250 58 Q HN 0.531 nan 8.270 nan 0.000 0.458 59 c N 2.337 120.588 118.600 -0.581 0.000 2.676 59 c HA 0.217 4.787 4.570 -0.000 0.000 0.416 59 c C 0.316 174.052 174.090 -0.590 0.000 1.299 59 c CA -0.021 55.813 56.329 -0.823 0.000 2.048 59 c CB 0.006 41.396 42.510 -1.866 0.000 2.713 59 c HN 0.730 nan 8.230 nan 0.000 0.624 60 Q N 0.628 120.212 119.800 -0.359 0.000 2.295 60 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 60 Q C -1.737 174.250 176.000 -0.022 0.000 1.010 60 Q CA -0.354 55.372 55.803 -0.129 0.000 0.856 60 Q CB 1.891 30.573 28.738 -0.094 0.000 1.349 60 Q HN 0.863 nan 8.270 nan 0.000 0.412 61 c N 2.105 120.747 118.600 0.071 0.000 2.455 61 c HA 0.863 5.433 4.570 -0.000 0.000 0.320 61 c C -0.079 174.064 174.090 0.088 0.000 1.226 61 c CA -0.401 55.983 56.329 0.092 0.000 1.569 61 c CB 1.236 43.801 42.510 0.092 0.000 2.200 61 c HN 0.850 nan 8.230 nan 0.000 0.491 62 T N -0.840 113.813 114.554 0.165 0.000 2.906 62 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 62 T C -0.245 174.673 174.700 0.364 0.000 1.075 62 T CA -0.470 61.761 62.100 0.220 0.000 1.005 62 T CB 1.536 70.474 68.868 0.117 0.000 1.136 62 T HN 0.710 nan 8.240 nan 0.000 0.498 63 S N 1.072 116.986 115.700 0.356 0.000 2.546 63 S HA 0.107 4.577 4.470 -0.000 0.000 0.290 63 S C 0.809 175.416 174.600 0.012 0.000 1.290 63 S CA -0.586 57.668 58.200 0.091 0.000 1.069 63 S CB -0.490 62.724 63.200 0.022 0.000 0.846 63 S HN 0.702 nan 8.310 nan 0.000 0.495 64 S N 4.794 120.452 115.700 -0.069 0.000 3.227 64 S HA 0.328 4.798 4.470 -0.000 0.000 0.249 64 S C 0.898 175.467 174.600 -0.052 0.000 1.322 64 S CA -0.095 58.080 58.200 -0.042 0.000 1.253 64 S CB -1.072 62.098 63.200 -0.050 0.000 1.076 64 S HN 0.914 nan 8.310 nan 0.000 0.471 101 P HA 0.263 nan 4.420 nan 0.000 0.217 101 P C 1.039 178.367 177.300 0.046 0.000 1.151 101 P CA 1.440 64.542 63.100 0.002 0.000 0.828 101 P CB 0.126 31.806 31.700 -0.032 0.000 0.788 102 G N -2.505 106.359 108.800 0.107 0.000 4.750 102 G HA2 0.091 4.051 3.960 -0.000 0.000 0.266 102 G HA3 0.091 4.051 3.960 -0.000 0.000 0.266 102 G C -0.580 174.512 174.900 0.321 0.000 1.000 102 G CA -0.166 45.041 45.100 0.178 0.000 0.776 102 G HN 0.219 nan 8.290 nan 0.000 0.357 103 H N -0.670 118.398 119.070 -0.003 0.000 2.670 103 H HA 0.613 5.169 4.556 -0.000 0.000 0.361 103 H C -0.156 175.183 175.328 0.018 0.000 1.169 103 H CA -1.228 54.823 56.048 0.006 0.000 1.198 103 H CB 1.160 30.940 29.762 0.030 0.000 1.700 103 H HN 0.071 nan 8.280 nan 0.000 0.542 104 c N 1.965 120.632 118.600 0.110 0.000 2.539 104 c HA 0.356 4.926 4.570 -0.000 0.000 0.392 104 c C 1.014 175.327 174.090 0.372 0.000 1.269 104 c CA -0.601 55.768 56.329 0.067 0.000 2.250 104 c CB -0.114 42.148 42.510 -0.414 0.000 2.584 104 c HN 0.628 nan 8.230 nan 0.000 0.589 105 R N 1.060 121.814 120.500 0.424 0.000 2.637 105 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 105 R C 0.099 176.798 176.300 0.666 0.000 1.089 105 R CA -0.444 55.932 56.100 0.461 0.000 1.177 105 R CB 0.379 30.876 30.300 0.327 0.000 1.091 105 R HN 0.674 nan 8.270 nan 0.000 0.540 106 E N 2.347 122.857 120.200 0.517 0.000 2.558 106 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 106 E C -2.217 174.512 176.600 0.216 0.000 0.968 106 E CA -0.911 55.740 56.400 0.418 0.000 0.939 106 E CB 0.358 30.248 29.700 0.317 0.000 0.921 106 E HN 0.139 nan 8.360 nan 0.000 0.477 107 P HA 0.239 nan 4.420 nan 0.000 0.279 107 P C -2.537 174.744 177.300 -0.032 0.000 1.239 107 P CA -1.465 61.511 63.100 -0.208 0.000 0.789 107 P CB 0.314 31.581 31.700 -0.721 0.000 0.933 108 P HA 0.127 nan 4.420 nan 0.000 0.264 108 P C -2.242 175.095 177.300 0.062 0.000 1.193 108 P CA -0.635 62.490 63.100 0.042 0.000 0.763 108 P CB -1.075 30.657 31.700 0.053 0.000 0.810 109 P HA -0.072 nan 4.420 nan 0.000 0.263 109 P C -0.756 176.540 177.300 -0.008 0.000 1.168 109 P CA 0.314 63.336 63.100 -0.130 0.000 0.759 109 P CB 0.101 31.705 31.700 -0.160 0.000 0.782 110 W N 1.979 123.209 121.300 -0.118 0.000 2.576 110 W HA 0.544 5.204 4.660 0.000 0.000 0.360 110 W C 1.411 177.853 176.519 -0.128 0.000 1.109 110 W CA -0.952 56.324 57.345 -0.115 0.000 1.237 110 W CB 0.019 29.406 29.460 -0.122 0.000 1.369 110 W HN 0.322 nan 8.180 nan 0.000 0.609 111 E N 1.324 121.582 120.200 0.096 0.000 2.340 111 E HA -0.336 4.014 4.350 -0.000 0.000 0.246 111 E C -0.001 176.472 176.600 -0.212 0.000 1.077 111 E CA 2.339 58.711 56.400 -0.047 0.000 1.060 111 E CB -0.270 29.429 29.700 -0.002 0.000 0.935 111 E HN 0.484 nan 8.360 nan 0.000 0.495 112 N N 1.097 119.640 118.700 -0.263 0.000 2.746 112 N HA 0.148 4.888 4.740 -0.000 0.000 0.250 112 N C -1.199 174.071 175.510 -0.399 0.000 1.146 112 N CA -0.130 52.651 53.050 -0.448 0.000 0.828 112 N CB 1.221 39.185 38.487 -0.872 0.000 1.158 112 N HN 0.197 nan 8.380 nan 0.000 0.519 113 E N 0.549 120.425 120.200 -0.540 0.000 2.345 113 E HA 0.475 4.825 4.350 -0.000 0.000 0.259 113 E C 0.089 176.498 176.600 -0.319 0.000 1.117 113 E CA -0.566 55.444 56.400 -0.649 0.000 0.913 113 E CB 1.457 30.593 29.700 -0.940 0.000 1.057 113 E HN 0.482 nan 8.360 nan 0.000 0.432 114 A N 1.079 123.759 122.820 -0.234 0.000 2.366 114 A HA 0.105 4.425 4.320 -0.000 0.000 0.249 114 A C 1.145 178.625 177.584 -0.174 0.000 1.084 114 A CA -0.146 51.812 52.037 -0.131 0.000 0.794 114 A CB 0.420 19.380 19.000 -0.066 0.000 1.034 114 A HN 0.679 nan 8.150 nan 0.000 0.491 115 T N 0.811 115.297 114.554 -0.114 0.000 2.614 115 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 115 T C 0.883 175.513 174.700 -0.118 0.000 1.055 115 T CA 1.801 63.835 62.100 -0.110 0.000 1.162 115 T CB -0.361 68.466 68.868 -0.068 0.000 0.863 115 T HN 0.869 nan 8.240 nan 0.000 0.414 116 E N 2.197 122.339 120.200 -0.096 0.000 2.283 116 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 116 E C -0.653 175.877 176.600 -0.117 0.000 1.027 116 E CA -0.579 55.763 56.400 -0.097 0.000 0.843 116 E CB 0.913 30.565 29.700 -0.079 0.000 1.062 116 E HN 0.247 nan 8.360 nan 0.000 0.401 117 R N 2.872 123.294 120.500 -0.129 0.000 2.490 117 R HA 0.420 4.760 4.340 -0.000 0.000 0.278 117 R C -0.250 175.924 176.300 -0.209 0.000 1.069 117 R CA -0.452 55.527 56.100 -0.202 0.000 1.080 117 R CB 0.807 30.948 30.300 -0.266 0.000 1.030 117 R HN 0.555 nan 8.270 nan 0.000 0.491 118 I N 2.473 122.859 120.570 -0.308 0.000 2.406 118 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 118 I C -0.911 174.879 176.117 -0.544 0.000 0.999 118 I CA -0.529 60.599 61.300 -0.286 0.000 1.124 118 I CB 1.099 38.984 38.000 -0.191 0.000 1.289 118 I HN 0.415 nan 8.210 nan 0.000 0.441 119 Y N 4.086 124.134 120.300 -0.420 0.000 2.487 119 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 119 Y C -0.052 175.318 175.900 -0.884 0.000 1.076 119 Y CA -0.702 57.007 58.100 -0.653 0.000 1.115 119 Y CB 1.508 39.456 38.460 -0.854 0.000 1.235 119 Y HN 0.390 nan 8.280 nan 0.000 0.468 120 H N 3.092 122.041 119.070 -0.202 0.000 2.762 120 H HA 0.282 4.838 4.556 -0.000 0.000 0.310 120 H C -1.282 174.006 175.328 -0.067 0.000 1.004 120 H CA -0.800 55.185 56.048 -0.104 0.000 1.267 120 H CB 0.539 30.277 29.762 -0.040 0.000 1.437 120 H HN 0.450 nan 8.280 nan 0.000 0.498 121 F N 1.755 121.953 119.950 0.413 0.000 2.371 121 F HA 0.229 4.756 4.527 -0.000 0.000 0.329 121 F C 1.189 177.135 175.800 0.243 0.000 1.107 121 F CA -0.844 57.378 58.000 0.371 0.000 1.137 121 F CB 0.905 40.215 39.000 0.517 0.000 1.214 121 F HN 0.238 nan 8.300 nan 0.000 0.536 122 V N 0.359 120.478 119.914 0.342 0.000 3.262 122 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 122 V C -0.031 176.091 176.094 0.047 0.000 1.070 122 V CA -1.139 61.248 62.300 0.145 0.000 1.049 122 V CB 1.218 33.084 31.823 0.072 0.000 1.157 122 V HN 0.719 nan 8.190 nan 0.000 0.454 123 V N -0.058 119.832 119.914 -0.041 0.000 2.740 123 V HA 0.676 4.795 4.120 -0.000 0.000 0.303 123 V C 1.340 177.371 176.094 -0.104 0.000 1.054 123 V CA 0.445 62.667 62.300 -0.131 0.000 1.106 123 V CB -0.271 31.476 31.823 -0.126 0.000 0.957 123 V HN 2.575 nan 8.190 nan 0.000 0.486 124 G N 2.193 110.906 108.800 -0.146 0.000 2.176 124 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 124 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 124 G C 0.180 175.049 174.900 -0.050 0.000 0.979 124 G CA 0.433 45.480 45.100 -0.088 0.000 0.641 124 G HN 1.397 nan 8.290 nan 0.000 0.530 125 Q N 0.185 119.947 119.800 -0.062 0.000 2.327 125 Q HA 0.744 5.084 4.340 -0.000 0.000 0.254 125 Q C 0.349 176.340 176.000 -0.015 0.000 0.952 125 Q CA -0.031 55.774 55.803 0.004 0.000 0.884 125 Q CB 0.646 29.448 28.738 0.106 0.000 1.224 125 Q HN 0.462 nan 8.270 nan 0.000 0.422 126 M N 3.028 122.627 119.600 -0.001 0.000 2.508 126 M HA 0.643 5.123 4.480 -0.000 0.000 0.327 126 M C -1.602 174.674 176.300 -0.039 0.000 1.160 126 M CA -0.869 54.444 55.300 0.022 0.000 0.980 126 M CB 1.839 34.459 32.600 0.032 0.000 1.693 126 M HN 0.484 nan 8.290 nan 0.000 0.452 127 V N 3.738 123.658 119.914 0.010 0.000 2.612 127 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 127 V C -1.884 174.235 176.094 0.042 0.000 1.059 127 V CA -0.585 61.667 62.300 -0.081 0.000 0.886 127 V CB 2.035 33.664 31.823 -0.324 0.000 1.007 127 V HN 0.747 nan 8.190 nan 0.000 0.426 128 Y N 5.411 125.668 120.300 -0.071 0.000 2.328 128 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 128 Y C -0.781 175.116 175.900 -0.006 0.000 1.008 128 Y CA -0.472 57.641 58.100 0.020 0.000 1.129 128 Y CB 1.138 39.604 38.460 0.010 0.000 1.185 128 Y HN 0.590 nan 8.280 nan 0.000 0.476 129 Y N 4.421 124.535 120.300 -0.310 0.000 2.334 129 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 129 Y C -0.362 175.461 175.900 -0.128 0.000 1.130 129 Y CA -0.468 57.560 58.100 -0.119 0.000 1.163 129 Y CB 1.462 39.853 38.460 -0.115 0.000 1.207 129 Y HN 0.526 nan 8.280 nan 0.000 0.471 130 Q N 0.966 120.879 119.800 0.188 0.000 2.353 130 Q HA 0.546 4.886 4.340 -0.000 0.000 0.275 130 Q C -1.486 174.602 176.000 0.146 0.000 1.029 130 Q CA -0.927 54.988 55.803 0.187 0.000 0.848 130 Q CB 1.124 30.015 28.738 0.255 0.000 1.390 130 Q HN 0.632 nan 8.270 nan 0.000 0.401 131 c N 1.391 120.063 118.600 0.119 0.000 2.702 131 c HA 0.201 4.771 4.570 -0.000 0.000 0.411 131 c C 1.156 175.322 174.090 0.128 0.000 1.286 131 c CA -0.514 55.874 56.329 0.098 0.000 1.979 131 c CB 0.348 42.920 42.510 0.104 0.000 2.728 131 c HN 0.688 nan 8.230 nan 0.000 0.652 132 V N 4.234 124.230 119.914 0.136 0.000 3.051 132 V HA 0.148 4.268 4.120 -0.000 0.000 0.306 132 V C 0.570 176.803 176.094 0.232 0.000 1.083 132 V CA -0.181 62.220 62.300 0.168 0.000 1.104 132 V CB 1.230 33.148 31.823 0.158 0.000 1.027 132 V HN 0.978 nan 8.190 nan 0.000 0.483 133 Q N 3.950 123.838 119.800 0.147 0.000 2.239 133 Q HA 0.308 4.648 4.340 -0.000 0.000 0.286 133 Q C 0.581 176.612 176.000 0.053 0.000 1.102 133 Q CA 0.478 56.336 55.803 0.093 0.000 0.936 133 Q CB -0.060 28.709 28.738 0.052 0.000 1.127 133 Q HN 1.355 nan 8.270 nan 0.000 0.380 134 G N 2.549 111.339 108.800 -0.017 0.000 2.145 134 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.145 134 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.145 134 G C -0.923 173.663 174.900 -0.523 0.000 1.017 134 G CA -0.584 44.375 45.100 -0.235 0.000 0.682 134 G HN 0.602 nan 8.290 nan 0.000 0.504 135 Y N -0.865 119.413 120.300 -0.036 0.000 2.433 135 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 135 Y C 0.415 176.300 175.900 -0.024 0.000 1.026 135 Y CA -1.097 56.974 58.100 -0.049 0.000 1.037 135 Y CB 1.570 39.998 38.460 -0.054 0.000 1.245 135 Y HN 0.180 nan 8.280 nan 0.000 0.443 136 R N 1.938 122.507 120.500 0.115 0.000 2.389 136 R HA 0.658 4.998 4.340 -0.000 0.000 0.295 136 R C -0.502 175.826 176.300 0.048 0.000 1.075 136 R CA -0.135 56.004 56.100 0.065 0.000 1.005 136 R CB 0.472 30.792 30.300 0.034 0.000 0.987 136 R HN 0.776 nan 8.270 nan 0.000 0.452 137 A N 5.040 127.855 122.820 -0.008 0.000 2.301 137 A HA 0.335 4.655 4.320 -0.000 0.000 0.298 137 A C -0.785 176.655 177.584 -0.240 0.000 1.185 137 A CA -0.602 51.342 52.037 -0.154 0.000 0.830 137 A CB 0.607 19.471 19.000 -0.227 0.000 1.112 137 A HN 0.740 nan 8.150 nan 0.000 0.508 138 L N 4.249 125.316 121.223 -0.259 0.000 2.276 138 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 138 L C -0.675 176.041 176.870 -0.256 0.000 1.024 138 L CA -0.504 54.227 54.840 -0.182 0.000 0.826 138 L CB 0.451 42.461 42.059 -0.081 0.000 1.211 138 L HN 0.737 nan 8.230 nan 0.000 0.422 139 H N 5.243 124.316 119.070 0.006 0.000 2.463 139 H HA 0.530 5.086 4.556 -0.000 0.000 0.332 139 H C -0.570 174.755 175.328 -0.005 0.000 1.127 139 H CA -0.650 55.397 56.048 -0.002 0.000 1.238 139 H CB 1.563 31.331 29.762 0.010 0.000 1.478 139 H HN 0.555 nan 8.280 nan 0.000 0.499 140 R N 1.032 121.607 120.500 0.124 0.000 3.172 140 R HA 0.462 4.802 4.340 -0.000 0.000 0.259 140 R C -0.300 176.024 176.300 0.040 0.000 1.618 140 R CA -0.380 55.758 56.100 0.064 0.000 1.047 140 R CB 0.199 30.518 30.300 0.032 0.000 1.438 140 R HN 0.903 nan 8.270 nan 0.000 0.427 141 G N 2.527 111.348 108.800 0.036 0.000 2.685 141 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.387 141 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.387 141 G C -2.503 172.406 174.900 0.015 0.000 1.324 141 G CA -0.993 44.117 45.100 0.017 0.000 0.878 141 G HN 0.427 nan 8.290 nan 0.000 0.527 142 P HA 0.353 nan 4.420 nan 0.000 0.255 142 P C 0.455 177.740 177.300 -0.026 0.000 1.161 142 P CA 1.215 64.314 63.100 -0.001 0.000 0.768 142 P CB 0.519 32.219 31.700 0.001 0.000 0.746 143 A N 3.615 126.404 122.820 -0.052 0.000 2.579 143 A HA 0.146 4.466 4.320 -0.000 0.000 0.273 143 A C 0.561 177.971 177.584 -0.290 0.000 1.363 143 A CA 0.083 52.026 52.037 -0.157 0.000 0.953 143 A CB -0.553 18.327 19.000 -0.200 0.000 1.034 143 A HN 0.533 nan 8.150 nan 0.000 0.536 144 E N -1.078 119.077 120.200 -0.075 0.000 2.390 144 E HA 0.462 4.812 4.350 -0.000 0.000 0.277 144 E C -1.519 175.148 176.600 0.111 0.000 0.939 144 E CA -0.559 55.881 56.400 0.068 0.000 0.769 144 E CB 0.834 30.617 29.700 0.139 0.000 1.251 144 E HN -0.050 nan 8.360 nan 0.000 0.450 145 S N 0.682 116.510 115.700 0.213 0.000 2.549 145 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 145 S C -0.941 173.831 174.600 0.286 0.000 1.115 145 S CA -0.501 57.841 58.200 0.236 0.000 1.059 145 S CB 0.976 64.350 63.200 0.289 0.000 1.046 145 S HN 0.381 nan 8.310 nan 0.000 0.506 146 V N 3.333 123.377 119.914 0.218 0.000 2.588 146 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 146 V C -0.062 175.878 176.094 -0.257 0.000 1.042 146 V CA -1.027 61.291 62.300 0.030 0.000 0.877 146 V CB 1.385 33.196 31.823 -0.020 0.000 0.996 146 V HN 1.029 nan 8.190 nan 0.000 0.425 147 c N 6.602 124.766 118.600 -0.726 0.000 2.311 147 c HA 0.315 4.885 4.570 -0.000 0.000 0.357 147 c C 0.746 174.526 174.090 -0.516 0.000 1.086 147 c CA -0.548 55.115 56.329 -1.111 0.000 1.486 147 c CB -1.782 39.891 42.510 -1.396 0.000 1.974 147 c HN 0.866 nan 8.230 nan 0.000 0.508 148 K N 4.100 124.278 120.400 -0.370 0.000 2.098 148 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 148 K C -0.278 176.206 176.600 -0.195 0.000 0.999 148 K CA -0.263 55.894 56.287 -0.216 0.000 0.924 148 K CB 1.251 33.666 32.500 -0.142 0.000 1.028 148 K HN 0.724 nan 8.250 nan 0.000 0.466 149 M N 1.848 121.363 119.600 -0.142 0.000 2.253 149 M HA 0.177 4.657 4.480 -0.000 0.000 0.314 149 M C -0.133 176.102 176.300 -0.110 0.000 1.019 149 M CA -0.298 54.933 55.300 -0.116 0.000 0.932 149 M CB 1.542 34.079 32.600 -0.105 0.000 1.606 149 M HN 0.806 nan 8.290 nan 0.000 0.430 150 T N -0.154 114.350 114.554 -0.084 0.000 3.070 150 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 150 T C 0.305 174.925 174.700 -0.133 0.000 1.221 150 T CA -0.499 61.545 62.100 -0.093 0.000 0.926 150 T CB 0.007 68.893 68.868 0.029 0.000 2.158 150 T HN 0.671 nan 8.240 nan 0.000 0.573 151 H N 1.062 120.119 119.070 -0.021 0.000 3.330 151 H HA 0.319 4.875 4.556 -0.000 0.000 0.260 151 H C 1.629 176.947 175.328 -0.016 0.000 1.439 151 H CA 0.555 56.593 56.048 -0.017 0.000 1.540 151 H CB -0.805 28.949 29.762 -0.013 0.000 1.698 151 H HN 1.091 nan 8.280 nan 0.000 0.516 152 G N 2.737 111.563 108.800 0.044 0.000 2.187 152 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 152 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 152 G C 0.320 175.232 174.900 0.019 0.000 1.000 152 G CA 0.690 45.806 45.100 0.026 0.000 0.718 152 G HN 0.502 nan 8.290 nan 0.000 0.519 153 K N 0.370 120.779 120.400 0.015 0.000 2.464 153 K HA 0.688 5.008 4.320 -0.000 0.000 0.253 153 K C 0.317 176.906 176.600 -0.019 0.000 0.933 153 K CA 0.011 56.304 56.287 0.009 0.000 0.801 153 K CB 1.458 33.975 32.500 0.028 0.000 1.271 153 K HN 0.322 nan 8.250 nan 0.000 0.430 154 T N 0.441 114.980 114.554 -0.025 0.000 2.928 154 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 154 T C -0.362 174.301 174.700 -0.061 0.000 1.008 154 T CA -0.818 61.239 62.100 -0.073 0.000 1.057 154 T CB 1.041 69.862 68.868 -0.078 0.000 1.018 154 T HN 0.722 nan 8.240 nan 0.000 0.493 155 R N 0.512 120.927 120.500 -0.142 0.000 2.692 155 R HA 0.529 4.869 4.340 -0.000 0.000 0.269 155 R C -2.244 173.929 176.300 -0.211 0.000 1.030 155 R CA -1.225 54.830 56.100 -0.075 0.000 0.882 155 R CB 0.946 31.237 30.300 -0.014 0.000 1.250 155 R HN 0.644 nan 8.270 nan 0.000 0.465 156 W N 1.791 123.082 121.300 -0.015 0.000 2.529 156 W HA 0.346 5.007 4.660 0.000 0.000 0.321 156 W C 0.134 176.626 176.519 -0.047 0.000 1.047 156 W CA -0.447 56.877 57.345 -0.036 0.000 1.216 156 W CB 2.378 31.809 29.460 -0.049 0.000 1.357 156 W HN 0.633 nan 8.180 nan 0.000 0.489 157 T N -0.006 114.644 114.554 0.159 0.000 2.919 157 T HA 0.158 4.508 4.350 -0.000 0.000 0.302 157 T C 0.037 174.769 174.700 0.053 0.000 1.031 157 T CA -0.656 61.488 62.100 0.073 0.000 1.127 157 T CB 0.834 69.724 68.868 0.036 0.000 0.952 157 T HN 0.460 nan 8.240 nan 0.000 0.540 158 Q N 3.804 123.601 119.800 -0.004 0.000 2.293 158 Q HA 0.217 4.557 4.340 -0.000 0.000 0.263 158 Q C -2.012 173.918 176.000 -0.118 0.000 1.002 158 Q CA -1.831 53.929 55.803 -0.071 0.000 0.910 158 Q CB 0.555 29.254 28.738 -0.066 0.000 1.185 158 Q HN 0.560 nan 8.270 nan 0.000 0.401 159 P HA -0.089 nan 4.420 nan 0.000 0.266 159 P C -0.776 176.404 177.300 -0.201 0.000 1.195 159 P CA 0.108 63.041 63.100 -0.278 0.000 0.768 159 P CB 0.674 31.979 31.700 -0.659 0.000 0.838 160 Q N 2.041 121.769 119.800 -0.121 0.000 2.842 160 Q HA 0.399 4.739 4.340 -0.000 0.000 0.323 160 Q C -0.568 175.402 176.000 -0.050 0.000 1.111 160 Q CA -0.384 55.377 55.803 -0.071 0.000 1.047 160 Q CB 0.337 29.057 28.738 -0.030 0.000 1.280 160 Q HN 0.380 nan 8.270 nan 0.000 0.475 161 L N 0.431 121.591 121.223 -0.104 0.000 2.455 161 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 161 L C -1.806 174.985 176.870 -0.132 0.000 0.968 161 L CA -0.528 54.238 54.840 -0.123 0.000 0.827 161 L CB 1.882 43.865 42.059 -0.127 0.000 1.317 161 L HN 0.048 nan 8.230 nan 0.000 0.407 162 I N 3.922 124.413 120.570 -0.132 0.000 2.499 162 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 162 I C -0.944 175.128 176.117 -0.075 0.000 1.048 162 I CA -0.340 60.906 61.300 -0.089 0.000 1.062 162 I CB 1.735 39.699 38.000 -0.059 0.000 1.238 162 I HN 0.631 nan 8.210 nan 0.000 0.426 163 c N 4.757 123.334 118.600 -0.038 0.000 2.273 163 c HA 0.734 5.304 4.570 -0.000 0.000 0.328 163 c C 0.613 174.754 174.090 0.084 0.000 1.275 163 c CA -0.281 56.047 56.329 -0.002 0.000 1.704 163 c CB 0.763 43.230 42.510 -0.071 0.000 2.326 163 c HN 0.775 nan 8.230 nan 0.000 0.517 164 T N 2.245 116.886 114.554 0.146 0.000 2.921 164 T HA 0.706 5.056 4.350 -0.000 0.000 0.297 164 T C 0.166 174.979 174.700 0.187 0.000 1.013 164 T CA -0.215 61.987 62.100 0.169 0.000 0.990 164 T CB 1.827 70.743 68.868 0.079 0.000 1.023 164 T HN 0.933 nan 8.240 nan 0.000 0.447 165 G N 0.000 108.885 108.800 0.141 0.000 5.446 165 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 165 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 165 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925