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 2hka_1_C DATA FIRST_RESID 1 DATA SEQUENCE EPVKFKDcGS WVGVIKEVNV SPcPTQPcKL HRGQSYSVNV TFTSNTQSQS DATA SEQUENCE SKAVVHGIVM GIPVPFPIPE SDGcKSGIRc PIEKDKTYNY VNKLPVKNEY DATA SEQUENCE PSIKVVVEWE LTDDKNQRFF cWQIPIEVEA 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 0.000 176.579 176.600 -0.036 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 P HA 0.170 nan 4.420 nan 0.000 0.271 2 P C -0.897 176.388 177.300 -0.024 0.000 1.216 2 P CA -0.439 62.635 63.100 -0.042 0.000 0.776 2 P CB 0.572 32.258 31.700 -0.023 0.000 0.881 3 V N 0.154 120.055 119.914 -0.023 0.000 3.001 3 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 3 V C -0.399 175.745 176.094 0.085 0.000 1.099 3 V CA -1.206 61.100 62.300 0.011 0.000 0.989 3 V CB 2.078 33.894 31.823 -0.011 0.000 1.040 3 V HN 0.147 nan 8.190 nan 0.000 0.434 4 K N 2.591 123.023 120.400 0.053 0.000 2.298 4 K HA 0.531 4.851 4.320 -0.000 0.000 0.280 4 K C -0.691 175.975 176.600 0.110 0.000 1.032 4 K CA 0.283 56.576 56.287 0.010 0.000 0.958 4 K CB 0.862 33.346 32.500 -0.027 0.000 0.978 4 K HN 0.841 nan 8.250 nan 0.000 0.472 5 F N -1.068 118.880 119.950 -0.002 0.000 2.664 5 F HA 0.547 5.074 4.527 -0.000 0.000 0.317 5 F C -0.660 175.194 175.800 0.090 0.000 1.108 5 F CA -1.347 56.690 58.000 0.061 0.000 0.957 5 F CB 1.448 40.472 39.000 0.040 0.000 1.365 5 F HN 0.217 nan 8.300 nan 0.000 0.475 6 K N 1.599 122.202 120.400 0.337 0.000 2.244 6 K HA 0.189 4.509 4.320 -0.000 0.000 0.260 6 K C -1.445 175.416 176.600 0.435 0.000 0.951 6 K CA -0.536 55.880 56.287 0.216 0.000 0.826 6 K CB 1.386 33.980 32.500 0.157 0.000 1.108 6 K HN 0.898 nan 8.250 nan 0.000 0.433 7 D N 4.327 124.941 120.400 0.355 0.000 2.325 7 D HA 0.031 4.671 4.640 -0.000 0.000 0.251 7 D C 0.519 176.974 176.300 0.258 0.000 1.196 7 D CA -0.405 53.839 54.000 0.406 0.000 0.866 7 D CB 0.597 41.609 40.800 0.354 0.000 1.101 7 D HN 0.664 nan 8.370 nan 0.000 0.476 8 c N 2.196 120.939 118.600 0.238 0.000 2.614 8 c HA 0.665 5.234 4.570 -0.000 0.000 0.299 8 c C 1.161 175.313 174.090 0.104 0.000 1.293 8 c CA -0.206 56.205 56.329 0.138 0.000 1.713 8 c CB -0.926 41.640 42.510 0.094 0.000 1.890 8 c HN 0.719 nan 8.230 nan 0.000 0.602 9 G N 0.647 109.539 108.800 0.152 0.000 2.467 9 G HA2 0.028 3.988 3.960 -0.000 0.000 0.226 9 G HA3 0.028 3.988 3.960 -0.000 0.000 0.226 9 G C -0.387 174.630 174.900 0.195 0.000 1.162 9 G CA -0.427 44.754 45.100 0.135 0.000 0.838 9 G HN 0.354 nan 8.290 nan 0.000 0.498 10 S N 0.335 116.195 115.700 0.266 0.000 2.455 10 S HA 0.333 4.803 4.470 -0.000 0.000 0.278 10 S C 0.697 175.518 174.600 0.368 0.000 1.216 10 S CA -0.357 58.024 58.200 0.300 0.000 1.055 10 S CB 1.022 64.417 63.200 0.326 0.000 0.939 10 S HN 0.535 nan 8.310 nan 0.000 0.494 11 W N 3.567 124.897 121.300 0.049 0.000 2.780 11 W HA 0.056 4.716 4.660 -0.000 0.000 0.272 11 W C 0.999 177.533 176.519 0.026 0.000 1.116 11 W CA 0.169 57.525 57.345 0.019 0.000 1.600 11 W CB 0.242 29.681 29.460 -0.034 0.000 1.086 11 W HN 0.551 nan 8.180 nan 0.000 0.584 12 V N -0.449 119.515 119.914 0.084 0.000 3.099 12 V HA 0.588 4.708 4.120 -0.000 0.000 0.356 12 V C 0.071 176.283 176.094 0.196 0.000 1.364 12 V CA 0.279 62.569 62.300 -0.016 0.000 1.229 12 V CB -0.333 31.409 31.823 -0.135 0.000 1.227 12 V HN 0.084 nan 8.190 nan 0.000 0.493 13 G N -0.833 108.127 108.800 0.267 0.000 2.608 13 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 13 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 13 G C -1.824 173.282 174.900 0.343 0.000 1.425 13 G CA -0.491 44.862 45.100 0.423 0.000 0.787 13 G HN 0.291 nan 8.290 nan 0.000 0.484 14 V N 0.683 120.820 119.914 0.372 0.000 2.623 14 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 14 V C -0.159 176.127 176.094 0.320 0.000 1.054 14 V CA -0.564 61.911 62.300 0.292 0.000 0.882 14 V CB 1.648 33.592 31.823 0.202 0.000 1.002 14 V HN 0.677 nan 8.190 nan 0.000 0.424 15 I N 5.003 125.742 120.570 0.282 0.000 2.416 15 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 15 I C 1.060 177.281 176.117 0.173 0.000 1.051 15 I CA -0.222 61.184 61.300 0.176 0.000 1.375 15 I CB 1.016 39.043 38.000 0.045 0.000 1.407 15 I HN 0.616 nan 8.210 nan 0.000 0.516 16 K N 4.316 124.774 120.400 0.097 0.000 2.276 16 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 16 K C 0.278 176.913 176.600 0.058 0.000 1.052 16 K CA 0.622 56.958 56.287 0.081 0.000 0.984 16 K CB 0.464 32.988 32.500 0.040 0.000 0.836 16 K HN 0.660 nan 8.250 nan 0.000 0.490 17 E N -0.107 120.060 120.200 -0.055 0.000 2.400 17 E HA 0.211 4.561 4.350 -0.000 0.000 0.285 17 E C -1.772 174.602 176.600 -0.376 0.000 1.005 17 E CA -0.342 55.994 56.400 -0.106 0.000 0.816 17 E CB 2.010 31.670 29.700 -0.067 0.000 1.220 17 E HN -0.254 nan 8.360 nan 0.000 0.426 18 V N 4.051 123.681 119.914 -0.474 0.000 2.376 18 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 18 V C -0.359 175.473 176.094 -0.437 0.000 1.015 18 V CA -0.865 60.973 62.300 -0.770 0.000 0.834 18 V CB 1.453 32.473 31.823 -1.338 0.000 1.001 18 V HN 0.531 nan 8.190 nan 0.000 0.428 19 N N 4.237 122.725 118.700 -0.354 0.000 2.446 19 N HA 0.466 5.206 4.740 -0.000 0.000 0.265 19 N C -1.231 174.173 175.510 -0.178 0.000 0.975 19 N CA -0.132 52.796 53.050 -0.203 0.000 0.928 19 N CB 2.087 40.492 38.487 -0.137 0.000 1.160 19 N HN 0.386 nan 8.380 nan 0.000 0.495 20 V N 2.299 122.144 119.914 -0.116 0.000 2.417 20 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 20 V C -0.205 175.911 176.094 0.038 0.000 1.024 20 V CA -0.527 61.752 62.300 -0.034 0.000 0.861 20 V CB 1.510 33.325 31.823 -0.013 0.000 0.985 20 V HN 0.635 nan 8.190 nan 0.000 0.436 21 S N 6.550 122.302 115.700 0.087 0.000 2.557 21 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 21 S C -2.868 171.820 174.600 0.147 0.000 1.116 21 S CA -1.044 57.214 58.200 0.096 0.000 0.992 21 S CB 2.478 65.695 63.200 0.029 0.000 1.028 21 S HN 0.647 nan 8.310 nan 0.000 0.484 22 P HA 0.438 nan 4.420 nan 0.000 0.294 22 P C -0.980 176.459 177.300 0.231 0.000 1.294 22 P CA -0.510 62.679 63.100 0.149 0.000 0.827 22 P CB 1.088 32.846 31.700 0.096 0.000 0.992 23 c N 6.583 125.261 118.600 0.129 0.000 3.452 23 c HA 0.298 4.868 4.570 -0.000 0.000 0.251 23 c C -1.292 172.833 174.090 0.057 0.000 1.160 23 c CA -1.724 54.660 56.329 0.092 0.000 1.328 23 c CB -0.017 42.526 42.510 0.055 0.000 1.819 23 c HN 0.450 nan 8.230 nan 0.000 0.543 24 P HA 0.017 nan 4.420 nan 0.000 0.219 24 P C 0.460 177.780 177.300 0.034 0.000 1.150 24 P CA 1.502 64.629 63.100 0.045 0.000 0.814 24 P CB 0.119 31.851 31.700 0.054 0.000 0.787 25 T N -3.176 111.399 114.554 0.036 0.000 2.906 25 T HA 0.583 4.933 4.350 -0.000 0.000 0.295 25 T C -0.695 174.014 174.700 0.015 0.000 1.061 25 T CA -0.831 61.284 62.100 0.024 0.000 1.000 25 T CB 2.301 71.185 68.868 0.027 0.000 1.103 25 T HN -0.070 nan 8.240 nan 0.000 0.486 26 Q N 0.958 120.764 119.800 0.010 0.000 2.345 26 Q HA 0.566 4.905 4.340 -0.000 0.000 0.268 26 Q C -2.596 173.406 176.000 0.004 0.000 1.054 26 Q CA -2.033 53.773 55.803 0.006 0.000 0.835 26 Q CB 1.294 30.039 28.738 0.011 0.000 1.339 26 Q HN 0.522 nan 8.270 nan 0.000 0.447 27 P HA 0.035 nan 4.420 nan 0.000 0.268 27 P C -0.970 176.314 177.300 -0.027 0.000 1.205 27 P CA -0.282 62.814 63.100 -0.006 0.000 0.771 27 P CB 0.428 32.123 31.700 -0.009 0.000 0.858 28 c N 4.035 122.614 118.600 -0.035 0.000 2.596 28 c HA 0.050 4.620 4.570 -0.000 0.000 0.414 28 c C 0.851 174.849 174.090 -0.153 0.000 1.396 28 c CA -0.320 55.962 56.329 -0.077 0.000 1.698 28 c CB -1.029 41.431 42.510 -0.083 0.000 2.572 28 c HN 0.385 nan 8.230 nan 0.000 0.604 29 K N 4.345 124.635 120.400 -0.183 0.000 2.262 29 K HA 0.414 4.734 4.320 -0.000 0.000 0.282 29 K C -0.536 175.750 176.600 -0.522 0.000 1.066 29 K CA 0.065 56.171 56.287 -0.301 0.000 0.901 29 K CB 0.813 33.159 32.500 -0.258 0.000 1.089 29 K HN 0.622 nan 8.250 nan 0.000 0.476 30 L N 5.352 126.258 121.223 -0.528 0.000 2.272 30 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 30 L C 0.250 176.976 176.870 -0.239 0.000 1.045 30 L CA -0.708 53.766 54.840 -0.609 0.000 0.842 30 L CB 0.315 42.067 42.059 -0.511 0.000 1.224 30 L HN 0.356 nan 8.230 nan 0.000 0.430 31 H N 3.761 122.960 119.070 0.215 0.000 2.690 31 H HA 0.247 4.803 4.556 -0.000 0.000 0.314 31 H C 0.166 175.630 175.328 0.226 0.000 1.069 31 H CA -0.326 55.846 56.048 0.207 0.000 1.436 31 H CB 0.882 30.764 29.762 0.201 0.000 1.462 31 H HN 0.426 nan 8.280 nan 0.000 0.511 32 R N 0.836 121.499 120.500 0.271 0.000 2.585 32 R HA 0.117 4.457 4.340 -0.000 0.000 0.275 32 R C 1.099 177.500 176.300 0.170 0.000 1.018 32 R CA 0.998 57.219 56.100 0.202 0.000 1.072 32 R CB 0.296 30.682 30.300 0.144 0.000 0.953 32 R HN 1.049 nan 8.270 nan 0.000 0.419 33 G N 1.051 109.930 108.800 0.132 0.000 2.234 33 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 33 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 33 G C 0.033 174.984 174.900 0.086 0.000 0.997 33 G CA -0.296 44.856 45.100 0.087 0.000 0.623 33 G HN 0.482 nan 8.290 nan 0.000 0.514 34 Q N 0.320 120.201 119.800 0.136 0.000 2.241 34 Q HA 0.771 5.111 4.340 -0.000 0.000 0.262 34 Q C -0.374 175.641 176.000 0.026 0.000 1.014 34 Q CA -0.301 55.528 55.803 0.043 0.000 0.885 34 Q CB 1.785 30.538 28.738 0.025 0.000 1.311 34 Q HN 0.247 nan 8.270 nan 0.000 0.461 35 S N 0.117 115.715 115.700 -0.169 0.000 2.568 35 S HA 0.726 5.196 4.470 -0.000 0.000 0.302 35 S C -1.253 173.098 174.600 -0.415 0.000 1.082 35 S CA -0.487 57.659 58.200 -0.091 0.000 1.009 35 S CB 0.707 63.898 63.200 -0.014 0.000 1.069 35 S HN 0.366 nan 8.310 nan 0.000 0.500 36 Y N 0.723 121.090 120.300 0.112 0.000 2.477 36 Y HA 0.508 5.058 4.550 0.000 0.000 0.347 36 Y C 0.363 176.321 175.900 0.097 0.000 0.981 36 Y CA -0.795 57.362 58.100 0.096 0.000 1.033 36 Y CB 1.887 40.409 38.460 0.104 0.000 1.245 36 Y HN 0.689 nan 8.280 nan 0.000 0.455 37 S N 1.565 117.364 115.700 0.165 0.000 2.578 37 S HA 0.892 5.362 4.470 -0.000 0.000 0.301 37 S C -0.838 173.789 174.600 0.046 0.000 1.091 37 S CA -0.715 57.540 58.200 0.091 0.000 1.032 37 S CB 1.593 64.809 63.200 0.026 0.000 1.064 37 S HN 0.805 nan 8.310 nan 0.000 0.508 38 V N -0.088 119.804 119.914 -0.037 0.000 2.656 38 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 38 V C -1.022 174.980 176.094 -0.153 0.000 1.051 38 V CA -0.809 61.406 62.300 -0.141 0.000 0.893 38 V CB 1.677 33.328 31.823 -0.286 0.000 0.999 38 V HN 0.953 nan 8.190 nan 0.000 0.426 39 N N 3.015 121.611 118.700 -0.173 0.000 2.540 39 N HA 0.478 5.218 4.740 -0.000 0.000 0.275 39 N C -1.473 173.929 175.510 -0.181 0.000 1.053 39 N CA -0.225 52.748 53.050 -0.129 0.000 0.876 39 N CB 1.956 40.382 38.487 -0.102 0.000 1.284 39 N HN 0.680 nan 8.380 nan 0.000 0.518 40 V N 2.945 122.797 119.914 -0.104 0.000 2.347 40 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 40 V C 0.307 176.401 176.094 -0.001 0.000 1.021 40 V CA -0.501 61.662 62.300 -0.230 0.000 0.847 40 V CB 1.187 32.746 31.823 -0.440 0.000 0.990 40 V HN 0.553 nan 8.190 nan 0.000 0.444 41 T N 7.205 121.717 114.554 -0.071 0.000 2.743 41 T HA 0.657 5.007 4.350 -0.000 0.000 0.293 41 T C -0.501 174.268 174.700 0.114 0.000 0.945 41 T CA -0.025 62.084 62.100 0.014 0.000 1.030 41 T CB 0.061 68.901 68.868 -0.047 0.000 0.912 41 T HN 0.572 nan 8.240 nan 0.000 0.483 42 F N -0.239 119.718 119.950 0.011 0.000 2.626 42 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 42 F C -0.621 175.267 175.800 0.148 0.000 1.088 42 F CA -1.134 56.916 58.000 0.084 0.000 0.949 42 F CB 0.973 40.078 39.000 0.174 0.000 1.322 42 F HN 0.232 nan 8.300 nan 0.000 0.461 43 T N 1.491 116.170 114.554 0.208 0.000 2.824 43 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 43 T C -0.615 174.276 174.700 0.319 0.000 0.995 43 T CA -0.587 61.580 62.100 0.112 0.000 1.009 43 T CB 1.394 70.319 68.868 0.094 0.000 0.955 43 T HN 0.789 nan 8.240 nan 0.000 0.452 44 S N 2.151 118.026 115.700 0.291 0.000 2.499 44 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 44 S C 0.631 175.410 174.600 0.299 0.000 1.219 44 S CA -0.757 57.702 58.200 0.431 0.000 1.062 44 S CB 0.148 63.597 63.200 0.415 0.000 0.978 44 S HN 0.596 nan 8.310 nan 0.000 0.489 45 N N 2.848 121.717 118.700 0.282 0.000 2.234 45 N HA 0.157 4.897 4.740 -0.000 0.000 0.227 45 N C -0.310 175.272 175.510 0.120 0.000 1.151 45 N CA -0.008 53.133 53.050 0.152 0.000 0.865 45 N CB 1.114 39.654 38.487 0.088 0.000 1.066 45 N HN 0.571 nan 8.380 nan 0.000 0.515 46 T N -0.048 114.618 114.554 0.188 0.000 2.821 46 T HA 0.227 4.577 4.350 -0.000 0.000 0.306 46 T C -1.683 173.140 174.700 0.205 0.000 1.313 46 T CA -0.657 61.527 62.100 0.140 0.000 1.012 46 T CB 1.587 70.498 68.868 0.072 0.000 1.298 46 T HN 0.137 nan 8.240 nan 0.000 0.502 47 Q N 1.131 121.019 119.800 0.147 0.000 2.214 47 Q HA 0.810 5.150 4.340 -0.000 0.000 0.251 47 Q C -0.810 175.285 176.000 0.159 0.000 0.936 47 Q CA -0.812 55.083 55.803 0.154 0.000 0.894 47 Q CB 1.806 30.606 28.738 0.104 0.000 1.252 47 Q HN 0.472 nan 8.270 nan 0.000 0.448 48 S N -0.085 115.720 115.700 0.175 0.000 2.542 48 S HA 0.014 4.484 4.470 -0.000 0.000 0.276 48 S C -0.327 174.350 174.600 0.128 0.000 1.148 48 S CA -0.548 57.754 58.200 0.170 0.000 0.886 48 S CB 1.925 65.315 63.200 0.316 0.000 1.109 48 S HN 0.827 nan 8.310 nan 0.000 0.458 49 Q N 2.218 122.074 119.800 0.093 0.000 2.302 49 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 49 Q C 0.542 176.581 176.000 0.067 0.000 0.936 49 Q CA 1.148 56.992 55.803 0.068 0.000 0.886 49 Q CB 0.086 28.855 28.738 0.051 0.000 0.986 49 Q HN 0.791 nan 8.270 nan 0.000 0.487 50 S N -0.363 115.388 115.700 0.084 0.000 2.704 50 S HA 0.752 5.222 4.470 -0.000 0.000 0.296 50 S C -0.700 173.977 174.600 0.129 0.000 1.138 50 S CA -0.160 58.088 58.200 0.080 0.000 0.875 50 S CB 1.949 65.183 63.200 0.058 0.000 1.151 50 S HN 0.290 nan 8.310 nan 0.000 0.500 51 S N -0.199 115.569 115.700 0.115 0.000 2.535 51 S HA 0.702 5.172 4.470 -0.000 0.000 0.272 51 S C -1.468 173.188 174.600 0.094 0.000 1.149 51 S CA -0.886 57.407 58.200 0.156 0.000 0.888 51 S CB 1.606 64.891 63.200 0.143 0.000 1.110 51 S HN 1.029 nan 8.310 nan 0.000 0.463 52 K N 1.142 121.574 120.400 0.054 0.000 2.468 52 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 52 K C -0.963 175.615 176.600 -0.038 0.000 0.932 52 K CA -0.747 55.553 56.287 0.021 0.000 0.794 52 K CB 2.038 34.535 32.500 -0.005 0.000 1.241 52 K HN 0.993 nan 8.250 nan 0.000 0.428 53 A N 2.862 125.683 122.820 0.000 0.000 2.310 53 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 53 A C -0.977 176.525 177.584 -0.136 0.000 1.147 53 A CA -0.555 51.449 52.037 -0.056 0.000 0.818 53 A CB 1.080 20.194 19.000 0.190 0.000 1.096 53 A HN 0.396 nan 8.150 nan 0.000 0.495 54 V N 2.681 122.448 119.914 -0.245 0.000 2.638 54 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 54 V C -0.637 175.186 176.094 -0.453 0.000 1.052 54 V CA -0.449 61.674 62.300 -0.296 0.000 0.885 54 V CB 1.809 33.522 31.823 -0.184 0.000 0.999 54 V HN 0.727 nan 8.190 nan 0.000 0.424 55 V N 3.695 123.286 119.914 -0.538 0.000 2.789 55 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 55 V C -1.125 174.692 176.094 -0.462 0.000 1.073 55 V CA -0.698 61.258 62.300 -0.574 0.000 0.921 55 V CB 2.293 33.637 31.823 -0.799 0.000 1.009 55 V HN 0.995 nan 8.190 nan 0.000 0.426 56 H N 0.763 119.703 119.070 -0.217 0.000 2.768 56 H HA 0.751 5.307 4.556 0.000 0.000 0.371 56 H C 0.170 175.407 175.328 -0.152 0.000 1.151 56 H CA -0.143 55.825 56.048 -0.132 0.000 1.165 56 H CB 2.219 31.910 29.762 -0.119 0.000 1.722 56 H HN 0.942 nan 8.280 nan 0.000 0.543 57 G N 1.932 110.721 108.800 -0.018 0.000 2.574 57 G HA2 0.464 4.423 3.960 -0.000 0.000 0.306 57 G HA3 0.464 4.423 3.960 -0.000 0.000 0.306 57 G C -0.643 174.225 174.900 -0.053 0.000 1.334 57 G CA -0.575 44.462 45.100 -0.106 0.000 0.954 57 G HN 0.575 nan 8.290 nan 0.000 0.500 58 I N 2.720 123.263 120.570 -0.045 0.000 2.363 58 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 58 I C -0.246 175.844 176.117 -0.046 0.000 1.075 58 I CA -0.387 60.891 61.300 -0.036 0.000 1.333 58 I CB 1.227 39.209 38.000 -0.030 0.000 1.415 58 I HN -0.017 nan 8.210 nan 0.000 0.502 59 V N 8.250 128.138 119.914 -0.043 0.000 2.384 59 V HA 0.252 4.372 4.120 -0.000 0.000 0.287 59 V C 0.664 176.741 176.094 -0.029 0.000 1.020 59 V CA -0.709 61.565 62.300 -0.044 0.000 0.850 59 V CB 1.419 33.211 31.823 -0.050 0.000 0.987 59 V HN 0.818 nan 8.190 nan 0.000 0.436 60 M N 3.389 122.973 119.600 -0.026 0.000 2.576 60 M HA -0.226 4.254 4.480 -0.000 0.000 0.200 60 M C 1.262 177.551 176.300 -0.018 0.000 0.487 60 M CA 1.225 56.513 55.300 -0.019 0.000 0.553 60 M CB -2.093 30.498 32.600 -0.015 0.000 2.042 60 M HN 1.491 nan 8.290 nan 0.000 0.758 61 G N -0.289 108.498 108.800 -0.021 0.000 2.179 61 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 61 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 61 G C 0.128 175.013 174.900 -0.024 0.000 0.977 61 G CA 0.308 45.395 45.100 -0.021 0.000 0.641 61 G HN 0.573 nan 8.290 nan 0.000 0.533 62 I N 3.045 123.601 120.570 -0.023 0.000 2.321 62 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 62 I C -1.897 174.208 176.117 -0.020 0.000 0.998 62 I CA -2.419 58.868 61.300 -0.021 0.000 1.227 62 I CB 1.733 39.724 38.000 -0.015 0.000 1.368 62 I HN -0.107 nan 8.210 nan 0.000 0.466 63 P HA 0.138 nan 4.420 nan 0.000 0.282 63 P C -0.735 176.592 177.300 0.044 0.000 1.274 63 P CA -0.101 62.989 63.100 -0.017 0.000 0.770 63 P CB 1.287 32.932 31.700 -0.093 0.000 0.867 64 V N 6.806 126.767 119.914 0.078 0.000 2.409 64 V HA 0.300 4.419 4.120 -0.000 0.000 0.291 64 V C -2.196 173.964 176.094 0.111 0.000 1.020 64 V CA -2.319 60.030 62.300 0.082 0.000 0.848 64 V CB 1.700 33.538 31.823 0.025 0.000 0.990 64 V HN 0.429 nan 8.190 nan 0.000 0.430 65 P HA 0.161 nan 4.420 nan 0.000 0.268 65 P C -1.008 176.231 177.300 -0.101 0.000 1.204 65 P CA 0.065 63.039 63.100 -0.210 0.000 0.768 65 P CB 0.212 31.821 31.700 -0.153 0.000 0.842 66 F N 5.605 125.330 119.950 -0.375 0.000 2.430 66 F HA 0.456 4.983 4.527 -0.000 0.000 0.362 66 F C -2.561 173.078 175.800 -0.269 0.000 1.103 66 F CA -3.126 54.713 58.000 -0.269 0.000 1.045 66 F CB 1.111 39.948 39.000 -0.272 0.000 1.276 66 F HN 0.185 nan 8.300 nan 0.000 0.444 67 P HA 0.243 nan 4.420 nan 0.000 0.271 67 P C -0.470 176.411 177.300 -0.700 0.000 1.226 67 P CA 0.030 62.824 63.100 -0.509 0.000 0.765 67 P CB 0.529 32.021 31.700 -0.347 0.000 0.835 68 I N 1.534 121.850 120.570 -0.423 0.000 2.577 68 I HA 0.485 4.655 4.170 -0.000 0.000 0.305 68 I C -1.578 174.464 176.117 -0.124 0.000 0.986 68 I CA -2.727 58.410 61.300 -0.271 0.000 1.189 68 I CB 1.026 38.968 38.000 -0.098 0.000 1.355 68 I HN 0.158 nan 8.210 nan 0.000 0.476 69 P HA -0.242 nan 4.420 nan 0.000 0.210 69 P C -0.079 177.227 177.300 0.011 0.000 1.151 69 P CA 1.576 64.674 63.100 -0.003 0.000 0.949 69 P CB 0.062 31.792 31.700 0.050 0.000 0.786 70 E N -1.168 119.066 120.200 0.056 0.000 2.145 70 E HA 0.292 4.642 4.350 -0.000 0.000 0.270 70 E C 0.244 176.910 176.600 0.110 0.000 0.906 70 E CA -0.282 56.159 56.400 0.068 0.000 0.761 70 E CB 0.556 30.301 29.700 0.076 0.000 1.116 70 E HN 0.006 nan 8.360 nan 0.000 0.408 71 S N 2.423 118.170 115.700 0.077 0.000 2.540 71 S HA 0.097 4.567 4.470 -0.000 0.000 0.218 71 S C 0.371 175.046 174.600 0.124 0.000 0.977 71 S CA -0.455 57.801 58.200 0.094 0.000 0.918 71 S CB 0.080 63.285 63.200 0.008 0.000 0.806 71 S HN 0.476 nan 8.310 nan 0.000 0.496 72 D N 2.107 122.576 120.400 0.115 0.000 2.336 72 D HA 0.361 5.001 4.640 -0.000 0.000 0.249 72 D C 1.329 177.733 176.300 0.174 0.000 1.213 72 D CA 0.138 54.205 54.000 0.113 0.000 0.870 72 D CB 1.073 41.918 40.800 0.075 0.000 1.076 72 D HN 0.216 nan 8.370 nan 0.000 0.483 73 G N 2.653 111.575 108.800 0.204 0.000 2.432 73 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 73 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 73 G C 1.598 176.610 174.900 0.187 0.000 1.135 73 G CA 0.421 45.696 45.100 0.291 0.000 0.767 73 G HN 0.654 nan 8.290 nan 0.000 0.550 74 c N 0.092 118.759 118.600 0.112 0.000 2.511 74 c HA 0.222 4.792 4.570 -0.000 0.000 0.277 74 c C 1.998 176.128 174.090 0.067 0.000 1.451 74 c CA 0.311 56.683 56.329 0.072 0.000 1.735 74 c CB -0.668 41.873 42.510 0.051 0.000 1.704 74 c HN 0.383 nan 8.230 nan 0.000 0.571 75 K N -0.047 120.398 120.400 0.075 0.000 2.438 75 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 75 K C 0.506 177.129 176.600 0.040 0.000 1.033 75 K CA 0.052 56.370 56.287 0.053 0.000 1.089 75 K CB 0.470 33.001 32.500 0.051 0.000 0.857 75 K HN 0.173 nan 8.250 nan 0.000 0.522 76 S N 0.366 116.091 115.700 0.042 0.000 2.661 76 S HA 0.234 4.704 4.470 -0.000 0.000 0.245 76 S C 0.708 175.262 174.600 -0.077 0.000 1.117 76 S CA 0.063 58.226 58.200 -0.061 0.000 1.091 76 S CB 1.141 64.254 63.200 -0.146 0.000 0.887 76 S HN 0.559 nan 8.310 nan 0.000 0.491 77 G N 1.653 110.452 108.800 -0.003 0.000 2.175 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 77 G C -0.025 174.929 174.900 0.089 0.000 0.982 77 G CA -0.364 44.749 45.100 0.022 0.000 0.641 77 G HN 0.542 nan 8.290 nan 0.000 0.527 78 I N 0.913 121.551 120.570 0.113 0.000 2.336 78 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 78 I C 0.814 176.986 176.117 0.091 0.000 0.991 78 I CA -0.817 60.561 61.300 0.130 0.000 1.227 78 I CB 1.555 39.599 38.000 0.073 0.000 1.366 78 I HN 0.070 nan 8.210 nan 0.000 0.466 79 R N 6.277 126.870 120.500 0.155 0.000 2.296 79 R HA 0.382 4.722 4.340 -0.000 0.000 0.327 79 R C -0.913 175.450 176.300 0.104 0.000 1.137 79 R CA -0.391 55.782 56.100 0.123 0.000 1.020 79 R CB 0.239 30.618 30.300 0.131 0.000 1.110 79 R HN 0.701 nan 8.270 nan 0.000 0.499 80 c N 4.886 123.509 118.600 0.038 0.000 2.520 80 c HA 0.397 4.967 4.570 -0.000 0.000 0.376 80 c C -1.689 172.430 174.090 0.048 0.000 1.268 80 c CA -1.197 55.141 56.329 0.015 0.000 2.414 80 c CB 0.558 43.072 42.510 0.006 0.000 2.521 80 c HN 0.658 nan 8.230 nan 0.000 0.618 81 P HA 0.281 nan 4.420 nan 0.000 0.271 81 P C -0.625 176.705 177.300 0.050 0.000 1.218 81 P CA 0.045 63.175 63.100 0.049 0.000 0.780 81 P CB 0.273 32.011 31.700 0.062 0.000 0.901 82 I N 2.556 123.123 120.570 -0.005 0.000 2.474 82 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 82 I C 0.896 177.100 176.117 0.144 0.000 1.048 82 I CA -0.144 61.109 61.300 -0.078 0.000 1.383 82 I CB 0.534 38.368 38.000 -0.278 0.000 1.412 82 I HN 0.241 nan 8.210 nan 0.000 0.531 83 E N 5.491 125.853 120.200 0.272 0.000 2.235 83 E HA 0.312 4.661 4.350 -0.000 0.000 0.265 83 E C -0.631 176.095 176.600 0.210 0.000 0.940 83 E CA -1.050 55.473 56.400 0.204 0.000 0.819 83 E CB 1.702 31.494 29.700 0.152 0.000 1.206 83 E HN 0.357 nan 8.360 nan 0.000 0.409 84 K N 1.338 121.827 120.400 0.149 0.000 2.401 84 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 84 K C -0.389 176.268 176.600 0.095 0.000 1.018 84 K CA 0.329 56.694 56.287 0.129 0.000 0.981 84 K CB 0.243 32.797 32.500 0.089 0.000 0.933 84 K HN 0.382 nan 8.250 nan 0.000 0.477 85 D N 1.059 121.514 120.400 0.091 0.000 2.978 85 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 85 D C -0.754 175.546 176.300 -0.000 0.000 1.093 85 D CA 1.275 55.302 54.000 0.046 0.000 1.006 85 D CB -0.446 40.369 40.800 0.026 0.000 1.116 85 D HN 0.589 nan 8.370 nan 0.000 0.419 86 K N 0.587 120.986 120.400 -0.001 0.000 2.118 86 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 86 K C 0.098 176.503 176.600 -0.324 0.000 0.991 86 K CA -0.114 56.065 56.287 -0.179 0.000 0.916 86 K CB 1.279 33.641 32.500 -0.230 0.000 1.041 86 K HN -0.150 nan 8.250 nan 0.000 0.455 87 T N 2.360 116.632 114.554 -0.470 0.000 2.837 87 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 87 T C -0.874 173.355 174.700 -0.785 0.000 0.984 87 T CA -0.315 61.506 62.100 -0.464 0.000 1.049 87 T CB 0.227 68.932 68.868 -0.271 0.000 0.947 87 T HN 0.285 nan 8.240 nan 0.000 0.472 88 Y N 0.987 120.940 120.300 -0.578 0.000 2.633 88 Y HA 0.482 5.032 4.550 -0.000 0.000 0.339 88 Y C 0.492 176.166 175.900 -0.377 0.000 1.045 88 Y CA -1.280 56.490 58.100 -0.550 0.000 1.098 88 Y CB 1.806 39.774 38.460 -0.820 0.000 1.296 88 Y HN 0.471 nan 8.280 nan 0.000 0.494 89 N N 1.314 120.058 118.700 0.073 0.000 2.540 89 N HA 0.104 4.844 4.740 -0.000 0.000 0.275 89 N C -1.977 173.690 175.510 0.261 0.000 1.053 89 N CA -0.478 52.655 53.050 0.138 0.000 0.876 89 N CB 1.805 40.310 38.487 0.031 0.000 1.284 89 N HN 0.621 nan 8.380 nan 0.000 0.518 90 Y N 2.800 123.275 120.300 0.292 0.000 2.327 90 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 90 Y C -0.774 175.189 175.900 0.106 0.000 1.035 90 Y CA -0.200 58.062 58.100 0.271 0.000 1.165 90 Y CB 0.749 39.462 38.460 0.422 0.000 1.181 90 Y HN 0.149 nan 8.280 nan 0.000 0.494 91 V N 6.532 126.108 119.914 -0.563 0.000 2.789 91 V HA 0.469 4.589 4.120 -0.000 0.000 0.311 91 V C -0.991 174.797 176.094 -0.509 0.000 1.073 91 V CA -1.039 61.010 62.300 -0.417 0.000 0.921 91 V CB 2.038 33.752 31.823 -0.182 0.000 1.009 91 V HN 0.922 nan 8.190 nan 0.000 0.426 92 N N 2.013 120.561 118.700 -0.253 0.000 2.710 92 N HA 0.569 5.309 4.740 -0.000 0.000 0.257 92 N C -1.761 173.792 175.510 0.071 0.000 1.327 92 N CA -0.799 52.229 53.050 -0.038 0.000 0.861 92 N CB 2.348 40.952 38.487 0.195 0.000 1.532 92 N HN 0.688 nan 8.380 nan 0.000 0.499 93 K N 2.430 122.912 120.400 0.137 0.000 2.507 93 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 93 K C -1.851 174.879 176.600 0.215 0.000 0.943 93 K CA -0.460 55.919 56.287 0.154 0.000 0.794 93 K CB 1.067 33.616 32.500 0.081 0.000 1.188 93 K HN 0.398 nan 8.250 nan 0.000 0.428 94 L N 5.158 126.551 121.223 0.284 0.000 2.354 94 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 94 L C -2.278 174.769 176.870 0.294 0.000 1.005 94 L CA -2.150 52.877 54.840 0.312 0.000 0.819 94 L CB 2.310 44.626 42.059 0.429 0.000 1.311 94 L HN 0.593 nan 8.230 nan 0.000 0.423 95 P HA 0.209 nan 4.420 nan 0.000 0.286 95 P C -1.043 176.448 177.300 0.317 0.000 1.261 95 P CA -0.460 62.777 63.100 0.229 0.000 0.821 95 P CB 2.010 33.797 31.700 0.144 0.000 1.013 96 V N 3.874 123.976 119.914 0.314 0.000 2.334 96 V HA 0.164 4.283 4.120 -0.000 0.000 0.267 96 V C 0.902 177.097 176.094 0.168 0.000 1.040 96 V CA -0.490 62.037 62.300 0.378 0.000 0.866 96 V CB 0.107 32.157 31.823 0.380 0.000 1.019 96 V HN 0.459 nan 8.190 nan 0.000 0.468 97 K N 3.287 123.600 120.400 -0.146 0.000 2.382 97 K HA 0.093 4.413 4.320 -0.000 0.000 0.275 97 K C 0.853 177.276 176.600 -0.294 0.000 1.009 97 K CA -0.020 55.987 56.287 -0.467 0.000 0.970 97 K CB 0.721 32.600 32.500 -1.034 0.000 0.934 97 K HN 0.509 nan 8.250 nan 0.000 0.479 98 N N 1.819 120.431 118.700 -0.148 0.000 2.453 98 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 98 N C 1.313 176.793 175.510 -0.050 0.000 1.041 98 N CA 0.787 53.809 53.050 -0.048 0.000 0.900 98 N CB 0.251 38.726 38.487 -0.021 0.000 0.961 98 N HN 0.612 nan 8.380 nan 0.000 0.443 99 E N -0.845 119.273 120.200 -0.137 0.000 2.347 99 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 99 E C -0.353 176.278 176.600 0.052 0.000 1.008 99 E CA 0.307 56.670 56.400 -0.061 0.000 0.852 99 E CB -0.153 29.494 29.700 -0.088 0.000 0.783 99 E HN 0.274 nan 8.360 nan 0.000 0.505 100 Y N 3.038 123.366 120.300 0.046 0.000 2.610 100 Y HA 0.143 4.693 4.550 0.000 0.000 0.332 100 Y C -1.709 174.206 175.900 0.025 0.000 1.201 100 Y CA -3.157 54.964 58.100 0.035 0.000 1.465 100 Y CB -0.127 38.352 38.460 0.031 0.000 1.283 100 Y HN 0.107 nan 8.280 nan 0.000 0.563 101 P HA 0.145 nan 4.420 nan 0.000 0.279 101 P C -0.822 176.519 177.300 0.068 0.000 1.252 101 P CA -0.564 62.594 63.100 0.096 0.000 0.811 101 P CB 1.063 32.802 31.700 0.064 0.000 1.035 102 S N 1.633 117.363 115.700 0.050 0.000 2.455 102 S HA 0.441 4.911 4.470 -0.000 0.000 0.278 102 S C 0.370 174.976 174.600 0.009 0.000 1.216 102 S CA -0.068 58.152 58.200 0.032 0.000 1.055 102 S CB -0.808 62.413 63.200 0.036 0.000 0.939 102 S HN 0.475 nan 8.310 nan 0.000 0.494 103 I N 2.002 122.565 120.570 -0.013 0.000 2.897 103 I HA 0.306 4.476 4.170 -0.000 0.000 0.299 103 I C -1.675 174.414 176.117 -0.047 0.000 1.527 103 I CA -0.831 60.453 61.300 -0.027 0.000 0.979 103 I CB 1.548 39.529 38.000 -0.031 0.000 1.360 103 I HN 0.376 nan 8.210 nan 0.000 0.495 104 K N 4.259 124.634 120.400 -0.041 0.000 2.205 104 K HA 0.680 5.000 4.320 -0.000 0.000 0.279 104 K C -1.390 175.176 176.600 -0.056 0.000 1.027 104 K CA -0.573 55.686 56.287 -0.046 0.000 0.932 104 K CB 1.870 34.353 32.500 -0.029 0.000 1.032 104 K HN 0.312 nan 8.250 nan 0.000 0.466 105 V N 2.435 122.309 119.914 -0.067 0.000 2.841 105 V HA 0.218 4.338 4.120 -0.000 0.000 0.310 105 V C -0.644 175.421 176.094 -0.047 0.000 1.090 105 V CA -1.089 61.166 62.300 -0.076 0.000 0.930 105 V CB 2.168 33.911 31.823 -0.133 0.000 1.014 105 V HN 0.435 nan 8.190 nan 0.000 0.425 106 V N 4.608 124.503 119.914 -0.032 0.000 2.348 106 V HA 0.343 4.463 4.120 -0.000 0.000 0.270 106 V C -0.001 176.090 176.094 -0.005 0.000 1.037 106 V CA -0.412 61.890 62.300 0.002 0.000 0.872 106 V CB 1.558 33.387 31.823 0.010 0.000 1.002 106 V HN 0.624 nan 8.190 nan 0.000 0.464 107 V N 5.033 124.965 119.914 0.028 0.000 2.465 107 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 107 V C 0.163 176.258 176.094 0.001 0.000 1.045 107 V CA -0.422 61.885 62.300 0.011 0.000 0.938 107 V CB 1.483 33.355 31.823 0.083 0.000 0.986 107 V HN 0.899 nan 8.190 nan 0.000 0.467 108 E N 4.053 124.205 120.200 -0.079 0.000 2.155 108 E HA 0.292 4.642 4.350 -0.000 0.000 0.264 108 E C -1.496 174.946 176.600 -0.263 0.000 0.886 108 E CA -0.499 55.818 56.400 -0.140 0.000 0.752 108 E CB 1.146 30.808 29.700 -0.063 0.000 1.133 108 E HN 0.670 nan 8.360 nan 0.000 0.414 109 W N 4.106 124.933 121.300 -0.789 0.000 2.532 109 W HA 0.344 5.004 4.660 -0.000 0.000 0.321 109 W C -0.817 175.365 176.519 -0.561 0.000 1.037 109 W CA -0.573 56.309 57.345 -0.771 0.000 1.220 109 W CB 1.393 30.088 29.460 -1.275 0.000 1.361 109 W HN 0.599 nan 8.180 nan 0.000 0.468 110 E N 3.444 123.592 120.200 -0.086 0.000 2.392 110 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 110 E C -1.793 174.512 176.600 -0.492 0.000 0.924 110 E CA -1.307 54.947 56.400 -0.244 0.000 0.784 110 E CB 3.132 32.713 29.700 -0.198 0.000 1.292 110 E HN 0.201 nan 8.360 nan 0.000 0.447 111 L N 1.216 121.901 121.223 -0.897 0.000 2.439 111 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 111 L C -0.972 175.687 176.870 -0.352 0.000 0.972 111 L CA -0.064 54.327 54.840 -0.749 0.000 0.836 111 L CB 2.084 43.351 42.059 -1.320 0.000 1.255 111 L HN 0.805 nan 8.230 nan 0.000 0.404 112 T N -0.226 114.235 114.554 -0.156 0.000 2.950 112 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 112 T C -0.361 174.301 174.700 -0.065 0.000 1.035 112 T CA -0.680 61.330 62.100 -0.150 0.000 1.028 112 T CB 1.666 70.451 68.868 -0.139 0.000 1.109 112 T HN 0.610 nan 8.240 nan 0.000 0.514 113 D N -0.101 120.114 120.400 -0.307 0.000 2.539 113 D HA 0.249 4.889 4.640 -0.000 0.000 0.280 113 D C 0.536 176.796 176.300 -0.066 0.000 1.208 113 D CA -0.635 53.245 54.000 -0.200 0.000 1.088 113 D CB -0.063 40.392 40.800 -0.576 0.000 1.149 113 D HN 0.399 nan 8.370 nan 0.000 0.596 114 D N -0.579 119.809 120.400 -0.020 0.000 2.149 114 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 114 D C 0.983 177.267 176.300 -0.027 0.000 0.990 114 D CA 1.166 55.164 54.000 -0.004 0.000 0.839 114 D CB -0.002 40.807 40.800 0.015 0.000 0.948 114 D HN 0.440 nan 8.370 nan 0.000 0.460 115 K N 0.673 121.043 120.400 -0.050 0.000 2.520 115 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 115 K C 0.286 176.851 176.600 -0.059 0.000 1.035 115 K CA -0.171 56.091 56.287 -0.042 0.000 1.188 115 K CB 0.015 32.498 32.500 -0.028 0.000 0.894 115 K HN 0.091 nan 8.250 nan 0.000 0.497 116 N N 1.542 120.197 118.700 -0.076 0.000 2.753 116 N HA -0.161 4.578 4.740 -0.000 0.000 0.251 116 N C -0.885 174.558 175.510 -0.111 0.000 1.097 116 N CA 0.418 53.416 53.050 -0.087 0.000 0.786 116 N CB -0.110 38.336 38.487 -0.069 0.000 1.137 116 N HN 0.244 nan 8.380 nan 0.000 0.566 117 Q N 0.858 120.580 119.800 -0.130 0.000 2.235 117 Q HA 0.294 4.634 4.340 -0.000 0.000 0.250 117 Q C 0.078 175.957 176.000 -0.202 0.000 0.909 117 Q CA -0.073 55.665 55.803 -0.108 0.000 0.910 117 Q CB 0.955 29.697 28.738 0.006 0.000 1.223 117 Q HN 0.214 nan 8.270 nan 0.000 0.432 118 R N 1.532 121.962 120.500 -0.117 0.000 2.298 118 R HA 0.162 4.502 4.340 -0.000 0.000 0.310 118 R C 0.595 176.833 176.300 -0.103 0.000 1.068 118 R CA -0.078 55.936 56.100 -0.144 0.000 0.957 118 R CB 0.360 30.615 30.300 -0.076 0.000 1.003 118 R HN 0.517 nan 8.270 nan 0.000 0.454 119 F N 2.397 122.253 119.950 -0.156 0.000 2.163 119 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 119 F C 0.829 176.642 175.800 0.021 0.000 1.094 119 F CA 1.133 59.086 58.000 -0.079 0.000 1.290 119 F CB 0.080 38.912 39.000 -0.281 0.000 1.017 119 F HN 0.437 nan 8.300 nan 0.000 0.483 120 F N -2.711 117.285 119.950 0.076 0.000 2.668 120 F HA 0.560 5.087 4.527 -0.000 0.000 0.309 120 F C -1.403 174.417 175.800 0.032 0.000 1.117 120 F CA -2.541 55.496 58.000 0.063 0.000 0.951 120 F CB 1.075 40.076 39.000 0.002 0.000 1.323 120 F HN -0.296 nan 8.300 nan 0.000 0.451 121 c N 4.486 123.355 118.600 0.448 0.000 2.716 121 c HA 0.766 5.335 4.570 -0.000 0.000 0.366 121 c C -1.750 172.534 174.090 0.322 0.000 1.073 121 c CA -0.374 56.098 56.329 0.239 0.000 1.260 121 c CB 0.021 42.595 42.510 0.107 0.000 1.755 121 c HN 1.091 nan 8.230 nan 0.000 0.475 122 W N 5.380 126.820 121.300 0.234 0.000 3.033 122 W HA 0.717 5.377 4.660 -0.000 0.000 0.336 122 W C -1.399 175.235 176.519 0.192 0.000 1.173 122 W CA -0.802 56.647 57.345 0.173 0.000 1.185 122 W CB 1.011 30.394 29.460 -0.128 0.000 1.425 122 W HN 0.826 nan 8.180 nan 0.000 0.536 123 Q N 2.239 122.356 119.800 0.530 0.000 2.359 123 Q HA 0.810 5.150 4.340 -0.000 0.000 0.274 123 Q C -1.020 175.245 176.000 0.440 0.000 1.074 123 Q CA -0.967 55.055 55.803 0.365 0.000 0.810 123 Q CB 3.235 32.083 28.738 0.183 0.000 1.342 123 Q HN 0.615 nan 8.270 nan 0.000 0.427 124 I N -2.010 118.787 120.570 0.378 0.000 2.894 124 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 124 I C -2.893 173.325 176.117 0.168 0.000 1.188 124 I CA -2.779 58.691 61.300 0.283 0.000 1.014 124 I CB 2.934 41.121 38.000 0.311 0.000 1.242 124 I HN 0.502 nan 8.210 nan 0.000 0.430 125 P HA 0.520 nan 4.420 nan 0.000 0.288 125 P C -1.121 176.194 177.300 0.025 0.000 1.267 125 P CA -0.186 62.944 63.100 0.050 0.000 0.815 125 P CB 1.928 33.649 31.700 0.034 0.000 0.989 126 I N -1.636 118.927 120.570 -0.011 0.000 3.264 126 I HA 0.742 4.912 4.170 -0.000 0.000 0.315 126 I C -1.067 175.004 176.117 -0.077 0.000 1.154 126 I CA -1.366 59.901 61.300 -0.054 0.000 0.962 126 I CB 2.541 40.495 38.000 -0.077 0.000 1.265 126 I HN 0.293 nan 8.210 nan 0.000 0.463 127 E N 1.697 121.831 120.200 -0.110 0.000 2.260 127 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 127 E C -1.869 174.652 176.600 -0.132 0.000 0.887 127 E CA -0.838 55.503 56.400 -0.100 0.000 0.777 127 E CB 2.132 31.787 29.700 -0.075 0.000 1.205 127 E HN 0.620 nan 8.360 nan 0.000 0.414 128 V N 4.698 124.551 119.914 -0.101 0.000 2.461 128 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 128 V C -0.051 176.029 176.094 -0.023 0.000 1.047 128 V CA 0.116 62.373 62.300 -0.072 0.000 0.955 128 V CB 0.972 32.768 31.823 -0.045 0.000 0.988 128 V HN 0.724 nan 8.190 nan 0.000 0.471 129 E N 2.537 122.735 120.200 -0.003 0.000 2.450 129 E HA 0.770 5.120 4.350 -0.000 0.000 0.272 129 E C -0.359 176.337 176.600 0.160 0.000 0.967 129 E CA -1.031 55.410 56.400 0.067 0.000 0.818 129 E CB 1.838 31.579 29.700 0.068 0.000 1.401 129 E HN 0.667 nan 8.360 nan 0.000 0.450 130 A N 0.000 122.920 122.820 0.167 0.000 2.254 130 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 130 A CA 0.000 52.133 52.037 0.160 0.000 0.836 130 A CB 0.000 19.060 19.000 0.100 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486