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 1z92_1_B DATA FIRST_RESID -1 DATA SEQUENCE DPELcDDDPP EIPHATFKAM AYKEGTMLNc EcKRGFRRIK SGSLYMLcTX DATA SEQUENCE XXXXSSWDNQ cQcTSSXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXcREPP PWENEATERI YHFVVGQMVY YQcVQGYRAL HRGPAESVcK DATA SEQUENCE MTHGKTRWTQ PQLIcTG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 -1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 -1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 0 P HA 0.169 nan 4.420 nan 0.000 0.265 0 P C -0.334 176.962 177.300 -0.007 0.000 1.187 0 P CA 0.099 63.196 63.100 -0.005 0.000 0.766 0 P CB 1.086 32.791 31.700 0.008 0.000 0.820 1 E N 1.501 121.692 120.200 -0.015 0.000 2.175 1 E HA 0.336 4.685 4.350 -0.001 0.000 0.278 1 E C -0.362 176.233 176.600 -0.008 0.000 0.969 1 E CA -0.622 55.767 56.400 -0.019 0.000 0.796 1 E CB 0.642 30.322 29.700 -0.034 0.000 1.104 1 E HN 0.387 nan 8.360 nan 0.000 0.395 2 L N 3.521 124.744 121.223 0.000 0.000 2.426 2 L HA 0.183 4.523 4.340 -0.001 0.000 0.271 2 L C -0.306 176.582 176.870 0.029 0.000 1.169 2 L CA -0.752 54.105 54.840 0.028 0.000 0.836 2 L CB 0.627 42.686 42.059 -0.000 0.000 1.112 2 L HN 0.629 nan 8.230 nan 0.000 0.465 3 c N 2.284 120.931 118.600 0.078 0.000 2.514 3 c HA 0.050 4.619 4.570 -0.001 0.000 0.392 3 c C 1.569 175.739 174.090 0.134 0.000 1.294 3 c CA -0.904 55.460 56.329 0.058 0.000 1.957 3 c CB 0.076 42.627 42.510 0.069 0.000 2.541 3 c HN 0.773 nan 8.230 nan 0.000 0.569 4 D N 0.816 121.272 120.400 0.092 0.000 2.178 4 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 4 D C 0.566 176.970 176.300 0.173 0.000 0.980 4 D CA 1.543 55.607 54.000 0.107 0.000 0.842 4 D CB 0.104 40.947 40.800 0.071 0.000 0.948 4 D HN 0.671 nan 8.370 nan 0.000 0.472 5 D N 0.037 120.598 120.400 0.269 0.000 2.497 5 D HA 0.199 4.838 4.640 -0.001 0.000 0.243 5 D C -0.349 176.214 176.300 0.438 0.000 1.039 5 D CA -0.547 53.641 54.000 0.312 0.000 1.052 5 D CB 1.639 42.611 40.800 0.287 0.000 1.344 5 D HN -0.228 nan 8.370 nan 0.000 0.553 6 D N 0.221 120.759 120.400 0.229 0.000 2.329 6 D HA 0.291 4.931 4.640 -0.001 0.000 0.246 6 D C -2.151 173.950 176.300 -0.332 0.000 1.111 6 D CA -1.154 52.895 54.000 0.081 0.000 0.941 6 D CB 0.383 41.236 40.800 0.089 0.000 1.169 6 D HN -0.107 nan 8.370 nan 0.000 0.441 7 P HA 0.157 nan 4.420 nan 0.000 0.269 7 P C -2.443 174.547 177.300 -0.518 0.000 1.215 7 P CA -0.792 61.398 63.100 -1.516 0.000 0.780 7 P CB -0.120 30.384 31.700 -1.994 0.000 0.898 8 P HA -0.076 nan 4.420 nan 0.000 0.264 8 P C -0.327 177.001 177.300 0.047 0.000 1.173 8 P CA 0.542 63.606 63.100 -0.061 0.000 0.761 8 P CB 0.154 31.813 31.700 -0.068 0.000 0.794 9 E N 3.461 123.695 120.200 0.056 0.000 2.174 9 E HA 0.352 4.701 4.350 -0.001 0.000 0.282 9 E C -0.831 175.798 176.600 0.049 0.000 0.992 9 E CA -0.598 55.871 56.400 0.115 0.000 0.803 9 E CB 0.624 30.367 29.700 0.071 0.000 1.090 9 E HN 0.194 nan 8.360 nan 0.000 0.396 10 I N 4.270 124.893 120.570 0.088 0.000 2.355 10 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 10 I C -2.271 173.838 176.117 -0.013 0.000 0.999 10 I CA -2.767 58.529 61.300 -0.006 0.000 1.163 10 I CB 0.863 38.820 38.000 -0.073 0.000 1.316 10 I HN 0.404 nan 8.210 nan 0.000 0.454 11 P HA -0.054 nan 4.420 nan 0.000 0.259 11 P C 0.141 177.325 177.300 -0.193 0.000 1.163 11 P CA 0.845 63.822 63.100 -0.205 0.000 0.760 11 P CB 0.008 31.621 31.700 -0.144 0.000 0.762 12 H N -1.110 117.838 119.070 -0.205 0.000 3.080 12 H HA -0.187 4.368 4.556 -0.001 0.000 0.254 12 H C 0.281 175.491 175.328 -0.197 0.000 1.179 12 H CA 1.065 56.888 56.048 -0.376 0.000 1.144 12 H CB -1.781 27.494 29.762 -0.813 0.000 1.261 12 H HN 0.577 nan 8.280 nan 0.000 0.333 13 A N 0.455 123.280 122.820 0.007 0.000 2.380 13 A HA 0.681 5.000 4.320 -0.001 0.000 0.315 13 A C 0.362 178.002 177.584 0.095 0.000 1.101 13 A CA 0.209 52.306 52.037 0.100 0.000 0.771 13 A CB 2.524 21.642 19.000 0.197 0.000 1.287 13 A HN 0.203 nan 8.150 nan 0.000 0.436 14 T N 0.313 114.908 114.554 0.068 0.000 2.942 14 T HA 0.778 5.128 4.350 -0.001 0.000 0.289 14 T C -1.089 173.557 174.700 -0.090 0.000 1.044 14 T CA -0.437 61.616 62.100 -0.078 0.000 1.023 14 T CB 0.585 69.391 68.868 -0.103 0.000 1.123 14 T HN 1.165 nan 8.240 nan 0.000 0.512 15 F N 0.719 120.513 119.950 -0.259 0.000 2.576 15 F HA 0.864 5.390 4.527 -0.001 0.000 0.313 15 F C -0.764 174.871 175.800 -0.275 0.000 1.078 15 F CA -1.274 56.434 58.000 -0.487 0.000 0.921 15 F CB 1.516 39.867 39.000 -1.083 0.000 1.232 15 F HN 0.603 nan 8.300 nan 0.000 0.459 16 K N 2.077 122.505 120.400 0.046 0.000 2.464 16 K HA 0.829 5.148 4.320 -0.001 0.000 0.253 16 K C -1.587 175.019 176.600 0.009 0.000 0.933 16 K CA -0.943 55.354 56.287 0.017 0.000 0.801 16 K CB 2.258 34.748 32.500 -0.018 0.000 1.271 16 K HN 1.114 nan 8.250 nan 0.000 0.430 17 A N 3.639 126.380 122.820 -0.131 0.000 2.306 17 A HA 0.381 4.700 4.320 -0.001 0.000 0.314 17 A C 0.572 178.001 177.584 -0.258 0.000 1.164 17 A CA -0.627 51.239 52.037 -0.286 0.000 0.822 17 A CB 0.671 19.261 19.000 -0.683 0.000 1.130 17 A HN 0.825 nan 8.150 nan 0.000 0.496 18 M N 0.627 120.146 119.600 -0.134 0.000 2.506 18 M HA 0.265 4.744 4.480 -0.001 0.000 0.260 18 M C 0.703 176.904 176.300 -0.165 0.000 1.104 18 M CA 0.993 56.210 55.300 -0.139 0.000 1.112 18 M CB -1.068 31.466 32.600 -0.111 0.000 1.401 18 M HN 0.945 nan 8.290 nan 0.000 0.473 19 A N -1.086 121.566 122.820 -0.279 0.000 2.586 19 A HA 0.635 4.955 4.320 -0.001 0.000 0.291 19 A C -2.014 175.374 177.584 -0.327 0.000 1.062 19 A CA -0.734 51.189 52.037 -0.190 0.000 0.666 19 A CB 0.663 19.643 19.000 -0.033 0.000 1.281 19 A HN 0.183 nan 8.150 nan 0.000 0.421 20 Y N 1.117 121.509 120.300 0.154 0.000 2.377 20 Y HA 0.531 5.080 4.550 -0.001 0.000 0.339 20 Y C 0.641 176.586 175.900 0.074 0.000 1.011 20 Y CA -0.481 57.728 58.100 0.182 0.000 1.093 20 Y CB 1.810 40.508 38.460 0.396 0.000 1.201 20 Y HN 0.593 nan 8.280 nan 0.000 0.455 21 K N 1.474 122.004 120.400 0.216 0.000 2.154 21 K HA 0.146 4.466 4.320 -0.001 0.000 0.264 21 K C -0.401 176.234 176.600 0.058 0.000 1.008 21 K CA -0.880 55.468 56.287 0.102 0.000 0.937 21 K CB 0.550 33.100 32.500 0.084 0.000 1.002 21 K HN 0.614 nan 8.250 nan 0.000 0.469 22 E N 0.882 121.081 120.200 -0.002 0.000 2.672 22 E HA 0.008 4.358 4.350 -0.001 0.000 0.234 22 E C 0.746 177.344 176.600 -0.004 0.000 1.162 22 E CA 0.621 56.998 56.400 -0.037 0.000 0.952 22 E CB -0.704 28.977 29.700 -0.031 0.000 0.987 22 E HN 0.813 nan 8.360 nan 0.000 0.507 23 G N 2.124 110.917 108.800 -0.011 0.000 2.296 23 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.188 23 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.188 23 G C 0.393 175.355 174.900 0.102 0.000 1.000 23 G CA -0.177 44.943 45.100 0.034 0.000 0.672 23 G HN 1.039 nan 8.290 nan 0.000 0.483 24 T N 0.051 114.718 114.554 0.189 0.000 2.932 24 T HA 0.586 4.936 4.350 -0.001 0.000 0.312 24 T C 0.484 175.387 174.700 0.339 0.000 1.071 24 T CA 0.193 62.501 62.100 0.346 0.000 1.128 24 T CB 0.913 70.153 68.868 0.620 0.000 0.984 24 T HN 0.337 nan 8.240 nan 0.000 0.549 25 M N 2.803 122.560 119.600 0.263 0.000 2.456 25 M HA 0.531 5.011 4.480 -0.001 0.000 0.324 25 M C -1.124 175.232 176.300 0.094 0.000 1.124 25 M CA -1.141 54.256 55.300 0.163 0.000 0.959 25 M CB 2.071 34.571 32.600 -0.165 0.000 1.692 25 M HN 0.553 nan 8.290 nan 0.000 0.444 26 L N 3.465 124.699 121.223 0.019 0.000 2.343 26 L HA 0.500 4.840 4.340 -0.001 0.000 0.278 26 L C -0.886 175.936 176.870 -0.081 0.000 0.996 26 L CA -0.339 54.327 54.840 -0.291 0.000 0.831 26 L CB 0.958 42.671 42.059 -0.577 0.000 1.232 26 L HN 0.544 nan 8.230 nan 0.000 0.413 27 N N 3.183 121.838 118.700 -0.076 0.000 2.412 27 N HA -0.006 4.734 4.740 -0.001 0.000 0.258 27 N C -0.145 175.390 175.510 0.042 0.000 1.236 27 N CA 0.192 53.272 53.050 0.051 0.000 0.882 27 N CB 0.350 38.857 38.487 0.034 0.000 1.066 27 N HN 0.625 nan 8.380 nan 0.000 0.465 28 c N 2.445 121.029 118.600 -0.026 0.000 3.305 28 c HA 0.111 4.681 4.570 -0.001 0.000 0.566 28 c C 1.064 175.198 174.090 0.075 0.000 1.178 28 c CA -0.427 55.792 56.329 -0.183 0.000 1.317 28 c CB -2.399 39.893 42.510 -0.364 0.000 1.634 28 c HN 0.598 nan 8.230 nan 0.000 0.643 29 E N 0.143 120.498 120.200 0.258 0.000 2.408 29 E HA 0.290 4.639 4.350 -0.001 0.000 0.259 29 E C -0.154 176.623 176.600 0.296 0.000 1.110 29 E CA 0.290 56.813 56.400 0.206 0.000 0.929 29 E CB 0.479 30.252 29.700 0.122 0.000 0.971 29 E HN 0.595 nan 8.360 nan 0.000 0.438 30 c N 2.468 121.178 118.600 0.184 0.000 2.719 30 c HA 0.480 5.049 4.570 -0.001 0.000 0.327 30 c C 0.203 174.354 174.090 0.102 0.000 1.238 30 c CA -0.986 55.451 56.329 0.179 0.000 1.727 30 c CB 1.397 44.030 42.510 0.204 0.000 2.256 30 c HN 0.762 nan 8.230 nan 0.000 0.489 31 K N 0.687 121.125 120.400 0.063 0.000 2.136 31 K HA 0.273 4.592 4.320 -0.001 0.000 0.237 31 K C 0.140 176.842 176.600 0.170 0.000 1.048 31 K CA -0.163 56.154 56.287 0.050 0.000 0.880 31 K CB 0.354 32.822 32.500 -0.053 0.000 1.105 31 K HN 0.627 nan 8.250 nan 0.000 0.507 32 R N -0.813 119.776 120.500 0.148 0.000 2.643 32 R HA 0.105 4.444 4.340 -0.001 0.000 0.270 32 R C 0.538 176.975 176.300 0.228 0.000 1.061 32 R CA 1.808 57.993 56.100 0.142 0.000 1.107 32 R CB 0.204 30.555 30.300 0.086 0.000 0.999 32 R HN 0.881 nan 8.270 nan 0.000 0.460 33 G N 1.700 110.557 108.800 0.095 0.000 2.153 33 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 33 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 33 G C -0.434 174.280 174.900 -0.310 0.000 0.994 33 G CA 0.265 45.319 45.100 -0.076 0.000 0.698 33 G HN 0.419 nan 8.290 nan 0.000 0.521 34 F N 0.184 120.143 119.950 0.015 0.000 2.588 34 F HA 0.583 5.111 4.527 0.001 0.000 0.318 34 F C 0.352 176.168 175.800 0.026 0.000 1.155 34 F CA -1.055 56.959 58.000 0.023 0.000 0.967 34 F CB 1.470 40.490 39.000 0.034 0.000 1.236 34 F HN 0.284 nan 8.300 nan 0.000 0.455 35 R N 2.829 123.421 120.500 0.153 0.000 2.782 35 R HA 0.727 5.066 4.340 -0.001 0.000 0.258 35 R C -0.571 175.790 176.300 0.103 0.000 1.055 35 R CA -0.952 55.207 56.100 0.098 0.000 1.065 35 R CB 1.479 31.802 30.300 0.039 0.000 1.172 35 R HN 0.810 nan 8.270 nan 0.000 0.510 36 R N 0.906 121.439 120.500 0.055 0.000 2.582 36 R HA 0.249 4.589 4.340 -0.001 0.000 0.271 36 R C 0.151 176.452 176.300 0.003 0.000 1.078 36 R CA -0.751 55.360 56.100 0.019 0.000 1.127 36 R CB 0.223 30.506 30.300 -0.028 0.000 1.038 36 R HN 0.584 nan 8.270 nan 0.000 0.500 37 I N 1.938 122.500 120.570 -0.013 0.000 2.906 37 I HA -0.153 4.016 4.170 -0.001 0.000 0.302 37 I C 0.502 176.602 176.117 -0.028 0.000 1.220 37 I CA 0.705 61.995 61.300 -0.017 0.000 1.441 37 I CB 0.231 38.211 38.000 -0.034 0.000 1.336 37 I HN 0.693 nan 8.210 nan 0.000 0.565 38 K N 6.048 126.437 120.400 -0.019 0.000 2.543 38 K HA -0.120 4.200 4.320 -0.001 0.000 0.279 38 K C 0.844 177.424 176.600 -0.034 0.000 1.001 38 K CA 1.135 57.408 56.287 -0.023 0.000 1.088 38 K CB 0.080 32.569 32.500 -0.018 0.000 0.863 38 K HN 0.922 nan 8.250 nan 0.000 0.488 39 S N 1.520 117.198 115.700 -0.037 0.000 3.521 39 S HA -0.151 4.318 4.470 -0.001 0.000 0.328 39 S C 0.076 174.638 174.600 -0.063 0.000 1.165 39 S CA 0.794 58.967 58.200 -0.045 0.000 0.941 39 S CB -1.538 61.639 63.200 -0.037 0.000 0.951 39 S HN 0.990 nan 8.310 nan 0.000 0.539 40 G N 1.134 109.890 108.800 -0.072 0.000 2.425 40 G HA2 0.565 4.524 3.960 -0.001 0.000 0.302 40 G HA3 0.565 4.524 3.960 -0.001 0.000 0.302 40 G C 0.132 174.950 174.900 -0.137 0.000 1.159 40 G CA 0.072 45.111 45.100 -0.101 0.000 0.865 40 G HN 1.230 nan 8.290 nan 0.000 0.515 41 S N 0.494 116.090 115.700 -0.173 0.000 2.549 41 S HA -0.041 4.428 4.470 -0.001 0.000 0.278 41 S C 1.205 175.647 174.600 -0.263 0.000 1.344 41 S CA -0.293 57.760 58.200 -0.244 0.000 1.025 41 S CB 0.860 63.904 63.200 -0.259 0.000 0.851 41 S HN 0.440 nan 8.310 nan 0.000 0.530 42 L N 0.133 121.140 121.223 -0.361 0.000 2.408 42 L HA 0.258 4.598 4.340 -0.001 0.000 0.215 42 L C -0.104 176.682 176.870 -0.140 0.000 1.081 42 L CA 0.252 54.951 54.840 -0.236 0.000 0.840 42 L CB -0.078 41.873 42.059 -0.180 0.000 1.002 42 L HN 0.893 nan 8.230 nan 0.000 0.468 43 Y N -3.608 116.645 120.300 -0.079 0.000 2.656 43 Y HA 0.597 5.146 4.550 -0.001 0.000 0.334 43 Y C -0.850 175.012 175.900 -0.064 0.000 1.179 43 Y CA -2.149 55.906 58.100 -0.075 0.000 1.050 43 Y CB 0.537 39.005 38.460 0.013 0.000 1.308 43 Y HN -0.255 nan 8.280 nan 0.000 0.456 44 M N 2.617 122.342 119.600 0.209 0.000 2.342 44 M HA 0.555 5.034 4.480 -0.001 0.000 0.332 44 M C -1.408 175.186 176.300 0.490 0.000 1.166 44 M CA -0.820 54.619 55.300 0.232 0.000 1.086 44 M CB 1.790 34.417 32.600 0.045 0.000 1.541 44 M HN 0.717 nan 8.290 nan 0.000 0.462 45 L N 2.181 123.705 121.223 0.502 0.000 2.381 45 L HA 0.454 4.793 4.340 -0.001 0.000 0.274 45 L C -1.095 175.895 176.870 0.199 0.000 0.988 45 L CA -0.355 54.716 54.840 0.386 0.000 0.824 45 L CB 1.679 43.905 42.059 0.278 0.000 1.263 45 L HN 0.880 nan 8.230 nan 0.000 0.410 46 c N 4.286 122.805 118.600 -0.136 0.000 2.576 46 c HA 0.753 5.322 4.570 -0.001 0.000 0.401 46 c C 0.498 174.431 174.090 -0.262 0.000 1.314 46 c CA 0.093 56.033 56.329 -0.649 0.000 1.855 46 c CB -0.883 41.048 42.510 -0.966 0.000 2.537 46 c HN 0.982 nan 8.230 nan 0.000 0.578 54 S N -0.224 115.399 115.700 -0.128 0.000 2.661 54 S HA 0.714 5.184 4.470 -0.001 0.000 0.268 54 S C -1.919 172.545 174.600 -0.227 0.000 1.162 54 S CA -0.832 57.285 58.200 -0.138 0.000 0.817 54 S CB 0.418 63.632 63.200 0.023 0.000 1.141 54 S HN 0.576 nan 8.310 nan 0.000 0.477 55 W N 1.551 122.890 121.300 0.065 0.000 2.184 55 W HA 0.355 5.015 4.660 -0.000 0.000 0.338 55 W C 1.029 177.573 176.519 0.041 0.000 1.257 55 W CA 0.202 57.582 57.345 0.057 0.000 1.243 55 W CB 0.328 29.821 29.460 0.055 0.000 1.122 55 W HN 0.810 nan 8.180 nan 0.000 0.585 56 D N -0.126 120.438 120.400 0.273 0.000 2.805 56 D HA 0.010 4.650 4.640 -0.001 0.000 0.271 56 D C 0.205 176.569 176.300 0.108 0.000 1.166 56 D CA 0.657 54.747 54.000 0.150 0.000 1.004 56 D CB -0.035 40.835 40.800 0.116 0.000 1.136 56 D HN 0.340 nan 8.370 nan 0.000 0.444 57 N N -0.063 118.692 118.700 0.091 0.000 2.327 57 N HA 0.277 5.016 4.740 -0.001 0.000 0.257 57 N C -0.452 175.029 175.510 -0.048 0.000 1.281 57 N CA -0.135 52.913 53.050 -0.004 0.000 0.942 57 N CB 0.627 39.077 38.487 -0.061 0.000 1.199 57 N HN 0.034 nan 8.380 nan 0.000 0.532 58 Q N 0.549 120.278 119.800 -0.118 0.000 2.309 58 Q HA 0.347 4.687 4.340 -0.001 0.000 0.270 58 Q C -1.138 174.680 176.000 -0.303 0.000 1.023 58 Q CA -0.631 55.069 55.803 -0.172 0.000 0.758 58 Q CB 1.715 30.392 28.738 -0.101 0.000 1.247 58 Q HN 0.567 nan 8.270 nan 0.000 0.455 59 c N 2.015 120.289 118.600 -0.543 0.000 2.649 59 c HA 0.384 4.953 4.570 -0.001 0.000 0.377 59 c C 0.250 174.000 174.090 -0.566 0.000 1.321 59 c CA -0.032 55.806 56.329 -0.817 0.000 2.368 59 c CB 0.425 41.777 42.510 -1.930 0.000 2.597 59 c HN 0.846 nan 8.230 nan 0.000 0.678 60 Q N 0.349 119.887 119.800 -0.437 0.000 2.520 60 Q HA 0.361 4.700 4.340 -0.001 0.000 0.237 60 Q C -1.868 174.091 176.000 -0.069 0.000 0.875 60 Q CA -0.056 55.641 55.803 -0.178 0.000 1.028 60 Q CB 0.612 29.281 28.738 -0.116 0.000 1.534 60 Q HN 0.855 nan 8.270 nan 0.000 0.471 61 c N 3.706 122.338 118.600 0.053 0.000 2.301 61 c HA 0.794 5.363 4.570 -0.001 0.000 0.323 61 c C 0.408 174.630 174.090 0.220 0.000 1.265 61 c CA -0.268 56.147 56.329 0.142 0.000 1.503 61 c CB 0.682 43.318 42.510 0.210 0.000 2.195 61 c HN 0.879 nan 8.230 nan 0.000 0.477 62 T N 1.578 116.251 114.554 0.200 0.000 2.888 62 T HA 0.462 4.811 4.350 -0.001 0.000 0.283 62 T C 0.324 175.173 174.700 0.247 0.000 1.013 62 T CA -0.406 61.820 62.100 0.210 0.000 0.938 62 T CB 0.842 69.761 68.868 0.086 0.000 1.298 62 T HN 0.636 nan 8.240 nan 0.000 0.580 63 S N 0.521 116.231 115.700 0.017 0.000 2.651 63 S HA 0.562 5.031 4.470 -0.001 0.000 0.291 63 S C 0.288 174.747 174.600 -0.235 0.000 1.141 63 S CA -0.823 57.151 58.200 -0.377 0.000 1.027 63 S CB 1.611 64.501 63.200 -0.517 0.000 1.043 63 S HN 0.701 nan 8.310 nan 0.000 0.530 105 R N 0.730 121.497 120.500 0.446 0.000 2.674 105 R HA 0.462 4.801 4.340 -0.001 0.000 0.266 105 R C -0.220 176.485 176.300 0.675 0.000 1.016 105 R CA -0.541 55.844 56.100 0.476 0.000 1.062 105 R CB 1.263 31.741 30.300 0.297 0.000 1.142 105 R HN 0.840 nan 8.270 nan 0.000 0.517 106 E N 3.754 124.273 120.200 0.531 0.000 2.603 106 E HA -0.007 4.343 4.350 -0.001 0.000 0.242 106 E C -1.943 174.768 176.600 0.185 0.000 1.083 106 E CA -0.808 55.841 56.400 0.415 0.000 0.950 106 E CB 0.146 30.030 29.700 0.307 0.000 0.952 106 E HN 0.140 nan 8.360 nan 0.000 0.498 107 P HA 0.087 nan 4.420 nan 0.000 0.269 107 P C -2.438 174.803 177.300 -0.098 0.000 1.209 107 P CA -1.108 61.848 63.100 -0.239 0.000 0.776 107 P CB 0.098 31.200 31.700 -0.995 0.000 0.876 108 P HA 0.216 nan 4.420 nan 0.000 0.269 108 P C -2.389 174.911 177.300 -0.000 0.000 1.215 108 P CA -0.965 62.136 63.100 0.002 0.000 0.780 108 P CB -0.914 30.809 31.700 0.039 0.000 0.898 109 P HA 0.201 nan 4.420 nan 0.000 0.274 109 P C -0.718 176.588 177.300 0.011 0.000 1.260 109 P CA 0.059 63.043 63.100 -0.195 0.000 0.793 109 P CB 0.215 31.772 31.700 -0.239 0.000 1.048 110 W N -1.917 119.319 121.300 -0.107 0.000 3.163 110 W HA 0.467 5.126 4.660 -0.002 0.000 0.395 110 W C -0.284 176.161 176.519 -0.124 0.000 1.100 110 W CA -0.735 56.550 57.345 -0.101 0.000 1.134 110 W CB 0.238 29.638 29.460 -0.100 0.000 1.496 110 W HN 0.240 nan 8.180 nan 0.000 0.605 111 E N 1.991 122.270 120.200 0.131 0.000 2.888 111 E HA -0.006 4.344 4.350 -0.001 0.000 0.271 111 E C 0.632 177.082 176.600 -0.249 0.000 1.527 111 E CA -0.078 56.247 56.400 -0.125 0.000 1.700 111 E CB -0.680 28.927 29.700 -0.156 0.000 1.410 111 E HN 0.306 nan 8.360 nan 0.000 0.445 112 N N 1.389 119.633 118.700 -0.761 0.000 2.176 112 N HA -0.186 4.553 4.740 -0.001 0.000 0.209 112 N C 0.033 175.337 175.510 -0.343 0.000 1.362 112 N CA 0.861 53.369 53.050 -0.903 0.000 0.824 112 N CB 0.336 38.153 38.487 -1.116 0.000 0.965 112 N HN 0.462 nan 8.380 nan 0.000 0.408 113 E N -0.615 119.414 120.200 -0.285 0.000 2.179 113 E HA 0.436 4.785 4.350 -0.001 0.000 0.275 113 E C -1.384 175.123 176.600 -0.154 0.000 0.945 113 E CA -0.770 55.545 56.400 -0.141 0.000 0.792 113 E CB 1.044 30.706 29.700 -0.064 0.000 1.125 113 E HN 0.528 nan 8.360 nan 0.000 0.397 114 A N 3.794 126.551 122.820 -0.105 0.000 3.094 114 A HA 0.347 4.666 4.320 -0.001 0.000 0.288 114 A C 0.079 177.623 177.584 -0.066 0.000 1.519 114 A CA -0.180 51.802 52.037 -0.092 0.000 1.227 114 A CB -0.055 18.900 19.000 -0.074 0.000 1.175 114 A HN 0.701 nan 8.150 nan 0.000 0.568 115 T N -1.283 113.227 114.554 -0.073 0.000 3.555 115 T HA 0.266 4.616 4.350 -0.001 0.000 0.290 115 T C 0.105 174.763 174.700 -0.071 0.000 0.893 115 T CA 0.595 62.660 62.100 -0.058 0.000 1.029 115 T CB 0.068 68.911 68.868 -0.042 0.000 1.188 115 T HN 0.628 nan 8.240 nan 0.000 0.526 116 E N -0.228 119.921 120.200 -0.085 0.000 2.782 116 E HA 0.181 4.531 4.350 -0.001 0.000 0.307 116 E C -1.920 174.619 176.600 -0.101 0.000 1.830 116 E CA -0.597 55.752 56.400 -0.086 0.000 1.521 116 E CB 0.379 30.038 29.700 -0.068 0.000 1.405 116 E HN 0.115 nan 8.360 nan 0.000 0.543 117 R N 0.738 121.191 120.500 -0.079 0.000 2.445 117 R HA 0.577 4.916 4.340 -0.001 0.000 0.308 117 R C -0.552 175.668 176.300 -0.133 0.000 0.961 117 R CA -0.719 55.283 56.100 -0.163 0.000 0.862 117 R CB 0.996 31.151 30.300 -0.241 0.000 1.144 117 R HN 0.328 nan 8.270 nan 0.000 0.447 118 I N 3.985 124.441 120.570 -0.190 0.000 2.322 118 I HA 0.145 4.314 4.170 -0.001 0.000 0.292 118 I C -0.477 175.394 176.117 -0.410 0.000 1.060 118 I CA -0.047 61.132 61.300 -0.202 0.000 1.309 118 I CB 0.151 38.061 38.000 -0.150 0.000 1.415 118 I HN 0.392 nan 8.210 nan 0.000 0.492 119 Y N 4.927 124.977 120.300 -0.417 0.000 2.453 119 Y HA 0.453 5.002 4.550 -0.000 0.000 0.326 119 Y C 0.252 175.580 175.900 -0.955 0.000 1.186 119 Y CA -0.486 57.254 58.100 -0.600 0.000 1.200 119 Y CB 1.182 39.296 38.460 -0.577 0.000 1.247 119 Y HN 0.383 nan 8.280 nan 0.000 0.482 120 H N 3.036 121.945 119.070 -0.269 0.000 2.906 120 H HA 0.285 4.840 4.556 -0.001 0.000 0.324 120 H C -1.229 174.027 175.328 -0.120 0.000 0.973 120 H CA -0.910 55.012 56.048 -0.210 0.000 1.321 120 H CB 0.507 30.202 29.762 -0.112 0.000 1.535 120 H HN 0.528 nan 8.280 nan 0.000 0.518 121 F N 1.428 121.616 119.950 0.397 0.000 2.380 121 F HA 0.424 4.950 4.527 -0.000 0.000 0.321 121 F C 0.994 176.913 175.800 0.198 0.000 1.103 121 F CA -1.179 57.028 58.000 0.345 0.000 1.067 121 F CB 1.199 40.481 39.000 0.471 0.000 1.265 121 F HN 0.160 nan 8.300 nan 0.000 0.517 122 V N -0.296 119.814 119.914 0.325 0.000 2.769 122 V HA 0.660 4.779 4.120 -0.001 0.000 0.312 122 V C -0.112 175.973 176.094 -0.014 0.000 1.058 122 V CA -1.282 61.087 62.300 0.116 0.000 0.952 122 V CB 1.232 33.109 31.823 0.090 0.000 1.019 122 V HN 0.764 nan 8.190 nan 0.000 0.445 123 V N 2.391 122.245 119.914 -0.100 0.000 2.814 123 V HA 0.542 4.662 4.120 -0.001 0.000 0.307 123 V C 1.307 177.316 176.094 -0.140 0.000 1.089 123 V CA 1.298 63.481 62.300 -0.195 0.000 1.212 123 V CB 0.133 31.855 31.823 -0.167 0.000 0.912 123 V HN 2.687 nan 8.190 nan 0.000 0.497 124 G N 2.836 111.528 108.800 -0.181 0.000 2.254 124 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.225 124 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.225 124 G C 0.269 175.105 174.900 -0.106 0.000 1.003 124 G CA 0.428 45.458 45.100 -0.117 0.000 0.622 124 G HN 1.502 nan 8.290 nan 0.000 0.507 125 Q N 0.889 120.623 119.800 -0.111 0.000 2.364 125 Q HA 0.676 5.016 4.340 -0.001 0.000 0.267 125 Q C 0.196 176.156 176.000 -0.067 0.000 0.999 125 Q CA 0.292 56.053 55.803 -0.069 0.000 0.886 125 Q CB 0.616 29.368 28.738 0.023 0.000 1.243 125 Q HN 0.635 nan 8.270 nan 0.000 0.415 126 M N 4.710 124.240 119.600 -0.116 0.000 2.395 126 M HA 0.612 5.092 4.480 -0.001 0.000 0.307 126 M C -1.530 174.571 176.300 -0.331 0.000 1.091 126 M CA -0.956 54.240 55.300 -0.172 0.000 0.919 126 M CB 1.676 34.124 32.600 -0.254 0.000 1.662 126 M HN 0.518 nan 8.290 nan 0.000 0.440 127 V N 1.351 121.012 119.914 -0.421 0.000 2.919 127 V HA 0.661 4.780 4.120 -0.001 0.000 0.316 127 V C -1.648 174.169 176.094 -0.460 0.000 1.077 127 V CA -0.660 61.362 62.300 -0.464 0.000 0.977 127 V CB 1.650 33.023 31.823 -0.750 0.000 1.039 127 V HN 0.866 nan 8.190 nan 0.000 0.441 128 Y N 1.111 121.289 120.300 -0.204 0.000 2.393 128 Y HA 0.720 5.269 4.550 -0.001 0.000 0.341 128 Y C -0.547 175.287 175.900 -0.110 0.000 0.988 128 Y CA -0.545 57.508 58.100 -0.078 0.000 1.078 128 Y CB 1.948 40.380 38.460 -0.047 0.000 1.203 128 Y HN 0.648 nan 8.280 nan 0.000 0.453 129 Y N 1.757 122.144 120.300 0.145 0.000 2.420 129 Y HA 0.530 5.079 4.550 -0.001 0.000 0.334 129 Y C -0.357 175.597 175.900 0.090 0.000 1.094 129 Y CA -0.817 57.351 58.100 0.112 0.000 1.126 129 Y CB 1.892 40.388 38.460 0.059 0.000 1.217 129 Y HN 0.491 nan 8.280 nan 0.000 0.462 130 Q N 0.603 120.536 119.800 0.222 0.000 2.353 130 Q HA 0.554 4.893 4.340 -0.001 0.000 0.275 130 Q C -1.653 174.421 176.000 0.123 0.000 1.029 130 Q CA -0.900 54.986 55.803 0.139 0.000 0.848 130 Q CB 1.067 29.858 28.738 0.087 0.000 1.390 130 Q HN 0.638 nan 8.270 nan 0.000 0.401 131 c N 1.948 120.614 118.600 0.110 0.000 2.703 131 c HA 0.388 4.958 4.570 -0.001 0.000 0.411 131 c C 1.392 175.546 174.090 0.106 0.000 1.290 131 c CA -0.384 56.012 56.329 0.112 0.000 2.054 131 c CB -0.112 42.479 42.510 0.136 0.000 2.732 131 c HN 0.687 nan 8.230 nan 0.000 0.650 132 V N 2.155 122.135 119.914 0.110 0.000 3.596 132 V HA 0.321 4.440 4.120 -0.001 0.000 0.288 132 V C 0.146 176.347 176.094 0.178 0.000 1.021 132 V CA -0.603 61.766 62.300 0.114 0.000 1.020 132 V CB 0.387 32.266 31.823 0.094 0.000 1.243 132 V HN 0.928 nan 8.190 nan 0.000 0.433 133 Q N 0.641 120.529 119.800 0.147 0.000 2.304 133 Q HA 0.549 4.888 4.340 -0.001 0.000 0.260 133 Q C 0.627 176.714 176.000 0.145 0.000 0.965 133 Q CA -0.016 55.857 55.803 0.117 0.000 0.898 133 Q CB 0.858 29.633 28.738 0.061 0.000 1.196 133 Q HN 1.888 nan 8.270 nan 0.000 0.402 134 G N 1.884 110.701 108.800 0.028 0.000 2.211 134 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.201 134 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.201 134 G C -0.756 173.832 174.900 -0.519 0.000 0.997 134 G CA -0.222 44.749 45.100 -0.216 0.000 0.652 134 G HN 0.602 nan 8.290 nan 0.000 0.500 135 Y N -0.604 119.673 120.300 -0.037 0.000 2.524 135 Y HA 0.870 5.419 4.550 -0.001 0.000 0.347 135 Y C 0.159 176.051 175.900 -0.014 0.000 1.005 135 Y CA -1.243 56.828 58.100 -0.048 0.000 1.025 135 Y CB 1.856 40.276 38.460 -0.067 0.000 1.275 135 Y HN 0.275 nan 8.280 nan 0.000 0.460 136 R N 1.371 121.948 120.500 0.130 0.000 2.807 136 R HA 0.862 5.202 4.340 -0.001 0.000 0.276 136 R C -1.358 174.997 176.300 0.091 0.000 0.979 136 R CA -0.899 55.251 56.100 0.084 0.000 0.928 136 R CB 1.404 31.727 30.300 0.039 0.000 1.191 136 R HN 0.791 nan 8.270 nan 0.000 0.471 137 A N 4.375 127.237 122.820 0.071 0.000 2.473 137 A HA 0.152 4.471 4.320 -0.001 0.000 0.282 137 A C 0.717 178.339 177.584 0.064 0.000 1.163 137 A CA -0.210 51.864 52.037 0.062 0.000 0.827 137 A CB -0.356 18.667 19.000 0.037 0.000 1.098 137 A HN 0.790 nan 8.150 nan 0.000 0.515 138 L N 2.298 123.571 121.223 0.083 0.000 2.044 138 L HA 0.083 4.423 4.340 -0.001 0.000 0.205 138 L C 0.914 177.864 176.870 0.134 0.000 1.075 138 L CA 1.915 56.809 54.840 0.092 0.000 0.747 138 L CB -0.326 41.788 42.059 0.092 0.000 0.903 138 L HN 0.860 nan 8.230 nan 0.000 0.435 139 H N -1.256 117.826 119.070 0.020 0.000 2.622 139 H HA 0.545 5.101 4.556 -0.001 0.000 0.363 139 H C -0.461 174.874 175.328 0.011 0.000 1.151 139 H CA -0.927 55.128 56.048 0.011 0.000 1.184 139 H CB 1.170 30.935 29.762 0.005 0.000 1.643 139 H HN 0.026 nan 8.280 nan 0.000 0.531 140 R N 2.892 123.112 120.500 -0.467 0.000 2.734 140 R HA 0.346 4.686 4.340 -0.001 0.000 0.395 140 R C 0.003 176.025 176.300 -0.463 0.000 1.096 140 R CA -0.078 55.810 56.100 -0.353 0.000 1.071 140 R CB 0.052 30.275 30.300 -0.129 0.000 1.348 140 R HN 0.815 nan 8.270 nan 0.000 0.600 141 G N 1.349 109.627 108.800 -0.870 0.000 2.744 141 G HA2 0.073 4.033 3.960 -0.001 0.000 0.257 141 G HA3 0.073 4.033 3.960 -0.001 0.000 0.257 141 G C -2.025 172.753 174.900 -0.203 0.000 1.244 141 G CA -0.884 43.971 45.100 -0.409 0.000 0.916 141 G HN 0.215 nan 8.290 nan 0.000 0.564 142 P HA 0.025 nan 4.420 nan 0.000 0.263 142 P C -0.160 177.089 177.300 -0.085 0.000 1.162 142 P CA 0.830 63.891 63.100 -0.066 0.000 0.758 142 P CB 0.772 32.447 31.700 -0.043 0.000 0.773 143 A N 2.472 125.272 122.820 -0.033 0.000 2.676 143 A HA 0.232 4.551 4.320 -0.001 0.000 0.297 143 A C 0.490 178.166 177.584 0.152 0.000 1.132 143 A CA -0.242 51.791 52.037 -0.007 0.000 0.972 143 A CB -0.023 19.003 19.000 0.043 0.000 1.197 143 A HN 0.590 nan 8.150 nan 0.000 0.524 144 E N -0.977 119.262 120.200 0.064 0.000 2.410 144 E HA 0.710 5.060 4.350 -0.001 0.000 0.269 144 E C -1.262 175.352 176.600 0.025 0.000 0.937 144 E CA -0.824 55.587 56.400 0.018 0.000 0.793 144 E CB 1.362 30.869 29.700 -0.323 0.000 1.314 144 E HN -0.008 nan 8.360 nan 0.000 0.447 145 S N 0.048 115.752 115.700 0.007 0.000 2.540 145 S HA 0.574 5.044 4.470 -0.001 0.000 0.275 145 S C -1.468 173.241 174.600 0.182 0.000 1.123 145 S CA -0.586 57.687 58.200 0.121 0.000 0.907 145 S CB 1.200 64.522 63.200 0.202 0.000 1.081 145 S HN 0.395 nan 8.310 nan 0.000 0.476 146 V N 3.052 123.071 119.914 0.174 0.000 2.495 146 V HA 0.476 4.595 4.120 -0.001 0.000 0.298 146 V C 0.340 176.331 176.094 -0.173 0.000 1.031 146 V CA -1.084 61.233 62.300 0.027 0.000 0.871 146 V CB 1.172 32.951 31.823 -0.073 0.000 0.988 146 V HN 1.025 nan 8.190 nan 0.000 0.432 147 c N 5.974 124.110 118.600 -0.774 0.000 2.416 147 c HA 0.634 5.203 4.570 -0.001 0.000 0.355 147 c C 0.136 173.881 174.090 -0.574 0.000 1.211 147 c CA -0.385 55.171 56.329 -1.288 0.000 1.699 147 c CB -1.005 40.218 42.510 -2.144 0.000 2.310 147 c HN 0.886 nan 8.230 nan 0.000 0.539 148 K N 4.253 124.426 120.400 -0.379 0.000 2.166 148 K HA 0.546 4.866 4.320 -0.001 0.000 0.245 148 K C -0.343 176.148 176.600 -0.183 0.000 0.967 148 K CA -0.415 55.741 56.287 -0.218 0.000 0.863 148 K CB 1.362 33.783 32.500 -0.132 0.000 1.107 148 K HN 0.822 nan 8.250 nan 0.000 0.436 149 M N 3.249 122.769 119.600 -0.132 0.000 2.325 149 M HA 0.194 4.673 4.480 -0.001 0.000 0.305 149 M C -0.859 175.398 176.300 -0.072 0.000 1.047 149 M CA -0.453 54.787 55.300 -0.100 0.000 0.981 149 M CB 0.347 32.889 32.600 -0.097 0.000 1.307 149 M HN 0.685 nan 8.290 nan 0.000 0.418 150 T N -0.608 113.924 114.554 -0.037 0.000 2.794 150 T HA 0.225 4.575 4.350 -0.001 0.000 0.296 150 T C 0.326 175.069 174.700 0.072 0.000 0.949 150 T CA -0.118 61.990 62.100 0.014 0.000 1.101 150 T CB 0.191 69.096 68.868 0.062 0.000 0.905 150 T HN 0.670 nan 8.240 nan 0.000 0.516 151 H N 2.476 121.531 119.070 -0.026 0.000 2.252 151 H HA -0.262 4.294 4.556 -0.001 0.000 0.309 151 H C 1.541 176.857 175.328 -0.019 0.000 0.889 151 H CA 1.758 57.795 56.048 -0.020 0.000 1.021 151 H CB -1.333 28.420 29.762 -0.015 0.000 1.597 151 H HN 1.436 nan 8.280 nan 0.000 0.317 152 G N 1.360 110.171 108.800 0.018 0.000 3.594 152 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.285 152 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.285 152 G C 0.260 175.161 174.900 0.001 0.000 1.551 152 G CA 0.480 45.588 45.100 0.014 0.000 1.061 152 G HN 0.484 nan 8.290 nan 0.000 0.624 153 K N 2.169 122.578 120.400 0.014 0.000 2.397 153 K HA 0.494 4.814 4.320 -0.001 0.000 0.265 153 K C 1.006 177.594 176.600 -0.019 0.000 0.982 153 K CA 0.908 57.196 56.287 0.003 0.000 0.931 153 K CB 0.447 32.957 32.500 0.015 0.000 0.943 153 K HN 0.873 nan 8.250 nan 0.000 0.501 154 T N -0.290 114.242 114.554 -0.036 0.000 2.929 154 T HA 0.691 5.040 4.350 -0.001 0.000 0.284 154 T C -0.517 174.135 174.700 -0.079 0.000 1.014 154 T CA -0.996 61.050 62.100 -0.089 0.000 1.051 154 T CB 1.052 69.845 68.868 -0.125 0.000 1.028 154 T HN 0.702 nan 8.240 nan 0.000 0.485 155 R N 0.969 121.386 120.500 -0.137 0.000 2.663 155 R HA 0.504 4.844 4.340 -0.001 0.000 0.267 155 R C -2.004 174.204 176.300 -0.152 0.000 1.038 155 R CA -1.180 54.883 56.100 -0.062 0.000 0.886 155 R CB 0.853 31.157 30.300 0.006 0.000 1.249 155 R HN 0.637 nan 8.270 nan 0.000 0.463 156 W N 1.585 122.884 121.300 -0.003 0.000 2.375 156 W HA 0.347 5.007 4.660 -0.001 0.000 0.336 156 W C 0.398 176.898 176.519 -0.031 0.000 1.160 156 W CA -0.215 57.116 57.345 -0.025 0.000 1.266 156 W CB 1.885 31.327 29.460 -0.029 0.000 1.195 156 W HN 0.602 nan 8.180 nan 0.000 0.599 157 T N -0.116 114.555 114.554 0.194 0.000 2.901 157 T HA 0.134 4.484 4.350 -0.001 0.000 0.301 157 T C -0.176 174.575 174.700 0.086 0.000 1.012 157 T CA -0.796 61.360 62.100 0.093 0.000 1.135 157 T CB 1.210 70.105 68.868 0.044 0.000 0.936 157 T HN 0.335 nan 8.240 nan 0.000 0.539 158 Q N 4.322 124.145 119.800 0.038 0.000 2.307 158 Q HA 0.270 4.609 4.340 -0.001 0.000 0.261 158 Q C -2.167 173.796 176.000 -0.062 0.000 1.051 158 Q CA -1.875 53.925 55.803 -0.006 0.000 0.911 158 Q CB 0.371 29.107 28.738 -0.002 0.000 1.227 158 Q HN 0.500 nan 8.270 nan 0.000 0.418 159 P HA 0.031 nan 4.420 nan 0.000 0.272 159 P C -0.829 176.364 177.300 -0.178 0.000 1.230 159 P CA -0.048 62.913 63.100 -0.231 0.000 0.788 159 P CB 0.772 32.130 31.700 -0.570 0.000 0.949 160 Q N 1.038 120.753 119.800 -0.142 0.000 2.462 160 Q HA 0.306 4.646 4.340 -0.001 0.000 0.395 160 Q C -0.498 175.435 176.000 -0.111 0.000 0.911 160 Q CA -0.453 55.314 55.803 -0.060 0.000 1.112 160 Q CB 0.619 29.361 28.738 0.007 0.000 1.350 160 Q HN 0.410 nan 8.270 nan 0.000 0.407 161 L N 1.116 122.255 121.223 -0.139 0.000 2.309 161 L HA 0.597 4.937 4.340 -0.001 0.000 0.282 161 L C -0.867 175.993 176.870 -0.018 0.000 1.036 161 L CA -0.556 54.221 54.840 -0.105 0.000 0.806 161 L CB 1.164 43.150 42.059 -0.121 0.000 1.220 161 L HN 0.246 nan 8.230 nan 0.000 0.429 162 I N 4.500 125.095 120.570 0.042 0.000 2.500 162 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 162 I C -0.857 175.316 176.117 0.094 0.000 1.063 162 I CA -0.418 60.931 61.300 0.082 0.000 1.062 162 I CB 1.921 39.996 38.000 0.125 0.000 1.223 162 I HN 0.505 nan 8.210 nan 0.000 0.435 163 c N 4.324 122.988 118.600 0.107 0.000 2.271 163 c HA 0.525 5.094 4.570 -0.001 0.000 0.323 163 c C 0.770 174.963 174.090 0.172 0.000 1.245 163 c CA -0.662 55.749 56.329 0.137 0.000 1.548 163 c CB 0.124 42.712 42.510 0.129 0.000 2.214 163 c HN 0.698 nan 8.230 nan 0.000 0.477 164 T N 1.451 116.100 114.554 0.158 0.000 2.918 164 T HA 0.561 4.910 4.350 -0.001 0.000 0.283 164 T C 0.986 175.773 174.700 0.144 0.000 1.001 164 T CA -0.239 61.943 62.100 0.137 0.000 1.041 164 T CB 1.013 69.924 68.868 0.072 0.000 1.028 164 T HN 0.894 nan 8.240 nan 0.000 0.511 165 G N 0.000 108.826 108.800 0.044 0.000 5.446 165 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 165 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 165 G CA 0.000 44.962 45.100 -0.230 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925