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 1za3_1_S DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcRTGcPRG MVKVGDcTPW DATA SEQUENCE SDIEcV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.571 174.600 -0.048 0.000 1.055 21 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 21 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 22 S N 4.057 119.738 115.700 -0.033 0.000 2.562 22 S HA 0.556 5.026 4.470 0.000 0.000 0.275 22 S C -2.913 171.686 174.600 -0.001 0.000 1.281 22 S CA -0.859 57.336 58.200 -0.009 0.000 1.045 22 S CB 0.435 63.639 63.200 0.007 0.000 0.962 22 S HN 0.167 nan 8.310 nan 0.000 0.503 23 P HA 0.169 nan 4.420 nan 0.000 0.274 23 P C -0.547 176.797 177.300 0.074 0.000 1.291 23 P CA -0.136 62.998 63.100 0.056 0.000 0.815 23 P CB 0.293 32.020 31.700 0.043 0.000 0.897 24 S N 3.613 119.395 115.700 0.136 0.000 2.465 24 S HA 0.077 4.547 4.470 0.000 0.000 0.280 24 S C 0.476 175.087 174.600 0.018 0.000 1.232 24 S CA 0.013 58.264 58.200 0.086 0.000 1.066 24 S CB -0.674 62.613 63.200 0.145 0.000 0.929 24 S HN 0.385 nan 8.310 nan 0.000 0.494 25 E N 3.143 123.334 120.200 -0.015 0.000 2.586 25 E HA -0.210 4.141 4.350 0.000 0.000 0.259 25 E C 0.830 177.419 176.600 -0.018 0.000 1.107 25 E CA 1.436 57.812 56.400 -0.040 0.000 0.754 25 E CB -1.701 27.940 29.700 -0.098 0.000 1.335 25 E HN 1.273 nan 8.360 nan 0.000 0.411 26 G N -2.020 106.789 108.800 0.014 0.000 2.176 26 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 26 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 26 G C 0.226 175.163 174.900 0.062 0.000 0.979 26 G CA 0.372 45.489 45.100 0.027 0.000 0.641 26 G HN 0.338 nan 8.290 nan 0.000 0.530 27 L N -0.878 120.412 121.223 0.113 0.000 2.283 27 L HA 0.756 5.096 4.340 0.000 0.000 0.259 27 L C 0.015 177.078 176.870 0.321 0.000 1.027 27 L CA -1.262 53.707 54.840 0.214 0.000 0.828 27 L CB 2.347 44.572 42.059 0.277 0.000 1.380 27 L HN 0.138 nan 8.230 nan 0.000 0.425 28 c N 1.749 120.510 118.600 0.268 0.000 2.382 28 c HA 0.539 5.109 4.570 0.000 0.000 0.327 28 c C -2.240 171.772 174.090 -0.130 0.000 1.250 28 c CA -1.308 55.072 56.329 0.084 0.000 1.707 28 c CB 1.718 44.239 42.510 0.020 0.000 2.272 28 c HN 0.398 nan 8.230 nan 0.000 0.506 29 P HA 0.222 nan 4.420 nan 0.000 0.274 29 P C -2.701 174.194 177.300 -0.675 0.000 1.237 29 P CA -1.237 60.903 63.100 -1.599 0.000 0.793 29 P CB -0.310 30.540 31.700 -1.416 0.000 0.977 30 P HA -0.051 nan 4.420 nan 0.000 0.266 30 P C 1.049 178.297 177.300 -0.086 0.000 1.186 30 P CA 1.675 64.623 63.100 -0.254 0.000 0.767 30 P CB -0.314 31.249 31.700 -0.230 0.000 0.820 31 G N 0.366 109.126 108.800 -0.066 0.000 2.143 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.248 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.248 31 G C -0.020 174.673 174.900 -0.345 0.000 0.991 31 G CA -0.222 44.788 45.100 -0.148 0.000 0.689 31 G HN 0.743 nan 8.290 nan 0.000 0.522 32 H N -0.625 118.389 119.070 -0.093 0.000 2.961 32 H HA 0.469 5.026 4.556 0.000 0.000 0.371 32 H C -0.219 175.093 175.328 -0.027 0.000 1.190 32 H CA -0.208 55.785 56.048 -0.092 0.000 1.138 32 H CB 1.859 31.530 29.762 -0.153 0.000 1.816 32 H HN 0.563 nan 8.280 nan 0.000 0.551 33 H N 1.171 120.298 119.070 0.095 0.000 2.710 33 H HA 0.511 5.067 4.556 0.000 0.000 0.361 33 H C -0.922 174.438 175.328 0.053 0.000 1.175 33 H CA -0.791 55.288 56.048 0.052 0.000 1.206 33 H CB 2.440 32.229 29.762 0.045 0.000 1.750 33 H HN 0.485 nan 8.280 nan 0.000 0.553 34 I N 2.054 122.731 120.570 0.179 0.000 2.577 34 I HA 0.179 4.349 4.170 0.000 0.000 0.305 34 I C 0.407 176.642 176.117 0.197 0.000 0.986 34 I CA -0.522 60.833 61.300 0.091 0.000 1.189 34 I CB 1.685 39.723 38.000 0.064 0.000 1.355 34 I HN 0.862 nan 8.210 nan 0.000 0.476 35 S N 5.102 120.861 115.700 0.099 0.000 2.634 35 S HA 0.213 4.683 4.470 0.000 0.000 0.261 35 S C 0.890 175.527 174.600 0.062 0.000 1.271 35 S CA -0.574 57.694 58.200 0.113 0.000 0.985 35 S CB 0.981 64.221 63.200 0.067 0.000 0.968 35 S HN 0.688 nan 8.310 nan 0.000 0.568 36 E N 1.586 121.814 120.200 0.047 0.000 2.012 36 E HA -0.221 4.129 4.350 0.000 0.000 0.197 36 E C 1.665 178.271 176.600 0.011 0.000 1.007 36 E CA 1.826 58.234 56.400 0.013 0.000 0.816 36 E CB -0.721 28.989 29.700 0.017 0.000 0.762 36 E HN 0.939 nan 8.360 nan 0.000 0.451 37 D N -0.072 120.339 120.400 0.018 0.000 2.265 37 D HA -0.078 4.562 4.640 0.000 0.000 0.208 37 D C 1.328 177.635 176.300 0.012 0.000 0.977 37 D CA 1.154 55.162 54.000 0.013 0.000 0.871 37 D CB -0.507 40.302 40.800 0.015 0.000 0.925 37 D HN 0.365 nan 8.370 nan 0.000 0.485 38 G N 0.532 109.342 108.800 0.016 0.000 2.176 38 G HA2 -0.375 3.585 3.960 0.000 0.000 0.252 38 G HA3 -0.375 3.585 3.960 0.000 0.000 0.252 38 G C 0.999 175.907 174.900 0.014 0.000 1.024 38 G CA 0.568 45.678 45.100 0.016 0.000 0.755 38 G HN 0.571 nan 8.290 nan 0.000 0.507 39 R N -0.116 120.392 120.500 0.012 0.000 2.254 39 R HA 0.264 4.604 4.340 0.000 0.000 0.193 39 R C -0.115 176.188 176.300 0.004 0.000 0.929 39 R CA 1.046 57.151 56.100 0.009 0.000 1.038 39 R CB 0.428 30.733 30.300 0.009 0.000 1.009 39 R HN 0.290 nan 8.270 nan 0.000 0.512 40 D N -0.603 119.798 120.400 0.002 0.000 2.738 40 D HA 0.272 4.912 4.640 0.000 0.000 0.237 40 D C -0.960 175.320 176.300 -0.033 0.000 1.123 40 D CA -0.443 53.549 54.000 -0.012 0.000 0.856 40 D CB 2.089 42.885 40.800 -0.007 0.000 1.552 40 D HN 0.052 nan 8.370 nan 0.000 0.480 41 c N 1.543 120.108 118.600 -0.058 0.000 2.405 41 c HA 0.645 5.215 4.570 0.000 0.000 0.365 41 c C 0.315 174.349 174.090 -0.093 0.000 1.233 41 c CA -0.410 55.860 56.329 -0.098 0.000 2.230 41 c CB -0.094 42.318 42.510 -0.164 0.000 2.443 41 c HN 0.411 nan 8.230 nan 0.000 0.556 42 I N 1.706 122.175 120.570 -0.169 0.000 2.582 42 I HA 0.314 4.484 4.170 0.000 0.000 0.292 42 I C 0.102 176.175 176.117 -0.074 0.000 1.066 42 I CA 0.224 61.412 61.300 -0.187 0.000 1.053 42 I CB 1.816 39.525 38.000 -0.485 0.000 1.241 42 I HN 0.579 nan 8.210 nan 0.000 0.421 43 S N 3.936 119.635 115.700 -0.003 0.000 2.562 43 S HA 0.399 4.869 4.470 0.000 0.000 0.275 43 S C -0.038 174.491 174.600 -0.119 0.000 1.281 43 S CA -0.599 57.448 58.200 -0.256 0.000 1.045 43 S CB 0.388 63.404 63.200 -0.306 0.000 0.962 43 S HN 0.698 nan 8.310 nan 0.000 0.503 44 c N 4.151 122.675 118.600 -0.128 0.000 2.700 44 c HA 0.292 4.863 4.570 0.000 0.000 0.397 44 c C 0.810 174.908 174.090 0.012 0.000 1.301 44 c CA -0.653 55.675 56.329 -0.001 0.000 2.219 44 c CB -0.375 42.133 42.510 -0.003 0.000 2.699 44 c HN 0.750 nan 8.230 nan 0.000 0.669 45 K N 1.715 122.145 120.400 0.050 0.000 2.284 45 K HA 0.100 4.420 4.320 0.000 0.000 0.287 45 K C -0.496 176.165 176.600 0.102 0.000 1.081 45 K CA -0.140 56.190 56.287 0.071 0.000 0.910 45 K CB 0.145 32.682 32.500 0.060 0.000 1.088 45 K HN 0.729 nan 8.250 nan 0.000 0.478 46 Y N 3.148 123.444 120.300 -0.007 0.000 2.865 46 Y HA -0.114 4.436 4.550 0.000 0.000 0.338 46 Y C 1.266 177.170 175.900 0.006 0.000 1.269 46 Y CA 2.332 60.430 58.100 -0.002 0.000 1.585 46 Y CB 0.171 38.624 38.460 -0.012 0.000 1.224 46 Y HN 0.987 nan 8.280 nan 0.000 0.554 47 G N 3.517 112.239 108.800 -0.131 0.000 2.284 47 G HA2 -0.327 3.633 3.960 0.000 0.000 0.230 47 G HA3 -0.327 3.633 3.960 0.000 0.000 0.230 47 G C 0.992 175.886 174.900 -0.011 0.000 1.021 47 G CA 0.565 45.634 45.100 -0.052 0.000 0.619 47 G HN 0.607 nan 8.290 nan 0.000 0.510 48 Q N 0.744 120.556 119.800 0.021 0.000 2.304 48 Q HA 0.296 4.636 4.340 0.000 0.000 0.204 48 Q C 0.677 176.705 176.000 0.046 0.000 0.936 48 Q CA 1.513 57.332 55.803 0.027 0.000 0.878 48 Q CB 0.372 29.127 28.738 0.028 0.000 0.983 48 Q HN 0.784 nan 8.270 nan 0.000 0.516 49 D N -1.912 118.525 120.400 0.061 0.000 2.626 49 D HA 0.393 5.033 4.640 0.000 0.000 0.278 49 D C -1.176 175.217 176.300 0.155 0.000 1.211 49 D CA -0.781 53.288 54.000 0.114 0.000 0.903 49 D CB 0.828 41.649 40.800 0.036 0.000 1.408 49 D HN 0.118 nan 8.370 nan 0.000 0.454 50 Y N -2.268 118.016 120.300 -0.027 0.000 2.624 50 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 50 Y C -1.796 174.104 175.900 0.001 0.000 1.155 50 Y CA -1.097 56.979 58.100 -0.040 0.000 1.046 50 Y CB 1.469 39.890 38.460 -0.065 0.000 1.316 50 Y HN 0.641 nan 8.280 nan 0.000 0.457 51 S N -0.232 115.431 115.700 -0.061 0.000 2.541 51 S HA 0.520 4.990 4.470 0.000 0.000 0.271 51 S C -0.122 174.523 174.600 0.075 0.000 1.133 51 S CA -0.227 57.922 58.200 -0.084 0.000 0.876 51 S CB 1.629 64.791 63.200 -0.064 0.000 1.105 51 S HN 1.235 nan 8.310 nan 0.000 0.470 52 T N -2.515 112.117 114.554 0.130 0.000 3.018 52 T HA 0.251 4.601 4.350 0.000 0.000 0.246 52 T C 0.377 175.057 174.700 -0.033 0.000 1.026 52 T CA 0.203 62.351 62.100 0.079 0.000 1.081 52 T CB -0.390 68.549 68.868 0.119 0.000 0.970 52 T HN 0.738 nan 8.240 nan 0.000 0.475 53 H N -0.587 118.515 119.070 0.053 0.000 2.544 53 H HA 0.305 4.861 4.556 0.000 0.000 0.342 53 H C -0.690 174.685 175.328 0.080 0.000 1.185 53 H CA -1.199 54.907 56.048 0.098 0.000 1.264 53 H CB 0.744 30.577 29.762 0.118 0.000 1.607 53 H HN 0.233 nan 8.280 nan 0.000 0.550 54 W N 2.266 123.664 121.300 0.163 0.000 2.193 54 W HA 0.024 4.684 4.660 0.000 0.000 0.338 54 W C 0.539 177.115 176.519 0.094 0.000 1.310 54 W CA 0.462 57.868 57.345 0.102 0.000 1.243 54 W CB 0.074 29.575 29.460 0.067 0.000 1.165 54 W HN 0.689 nan 8.180 nan 0.000 0.566 55 N N -0.068 118.791 118.700 0.265 0.000 2.927 55 N HA 0.390 5.130 4.740 0.000 0.000 0.248 55 N C -1.308 174.271 175.510 0.115 0.000 1.443 55 N CA -0.942 52.199 53.050 0.152 0.000 0.870 55 N CB 1.693 40.241 38.487 0.101 0.000 1.444 55 N HN 0.220 nan 8.380 nan 0.000 0.519 56 D N -0.230 120.209 120.400 0.066 0.000 2.788 56 D HA 0.229 4.870 4.640 0.000 0.000 0.289 56 D C -0.667 175.635 176.300 0.002 0.000 1.340 56 D CA -0.292 53.733 54.000 0.041 0.000 0.831 56 D CB -0.252 40.564 40.800 0.027 0.000 1.103 56 D HN 0.444 nan 8.370 nan 0.000 0.476 57 L N 0.643 121.869 121.223 0.003 0.000 2.453 57 L HA 0.166 4.506 4.340 0.000 0.000 0.272 57 L C 1.679 178.486 176.870 -0.106 0.000 1.182 57 L CA -0.429 54.373 54.840 -0.064 0.000 0.858 57 L CB 1.165 43.203 42.059 -0.036 0.000 1.120 57 L HN 0.023 nan 8.230 nan 0.000 0.474 58 L N 3.618 124.639 121.223 -0.336 0.000 2.201 58 L HA -0.063 4.277 4.340 0.000 0.000 0.212 58 L C -0.213 176.230 176.870 -0.711 0.000 1.105 58 L CA 0.980 55.508 54.840 -0.520 0.000 0.775 58 L CB -0.202 41.372 42.059 -0.807 0.000 0.913 58 L HN 0.520 nan 8.230 nan 0.000 0.440 59 F N -5.048 114.722 119.950 -0.300 0.000 2.741 59 F HA 0.403 4.930 4.527 0.000 0.000 0.311 59 F C -0.355 175.298 175.800 -0.245 0.000 1.149 59 F CA -2.316 55.351 58.000 -0.556 0.000 0.930 59 F CB -0.311 38.382 39.000 -0.512 0.000 1.312 59 F HN -0.438 nan 8.300 nan 0.000 0.450 60 c N 1.722 120.367 118.600 0.075 0.000 2.649 60 c HA 0.556 5.126 4.570 0.000 0.000 0.377 60 c C 0.558 174.606 174.090 -0.071 0.000 1.321 60 c CA -0.686 55.642 56.329 -0.001 0.000 2.368 60 c CB 0.400 42.919 42.510 0.015 0.000 2.597 60 c HN 0.632 nan 8.230 nan 0.000 0.678 61 L N 1.914 122.971 121.223 -0.276 0.000 2.371 61 L HA 0.365 4.705 4.340 0.000 0.000 0.272 61 L C 0.684 177.489 176.870 -0.109 0.000 1.124 61 L CA -0.204 54.474 54.840 -0.269 0.000 0.816 61 L CB 0.149 41.895 42.059 -0.523 0.000 1.129 61 L HN 0.684 nan 8.230 nan 0.000 0.448 62 R N 0.836 121.349 120.500 0.023 0.000 2.537 62 R HA 0.142 4.482 4.340 0.000 0.000 0.280 62 R C -0.535 175.905 176.300 0.233 0.000 1.058 62 R CA -0.413 55.743 56.100 0.092 0.000 1.057 62 R CB 0.488 30.809 30.300 0.036 0.000 0.973 62 R HN 0.621 nan 8.270 nan 0.000 0.438 63 c N 1.980 120.693 118.600 0.189 0.000 2.652 63 c HA 0.075 4.645 4.570 0.000 0.000 0.412 63 c C 0.916 175.027 174.090 0.035 0.000 1.294 63 c CA -0.151 56.238 56.329 0.100 0.000 2.127 63 c CB 0.639 43.155 42.510 0.009 0.000 2.691 63 c HN 0.608 nan 8.230 nan 0.000 0.615 64 T N 3.827 118.370 114.554 -0.017 0.000 2.794 64 T HA 0.195 4.545 4.350 0.000 0.000 0.296 64 T C 0.331 175.016 174.700 -0.024 0.000 0.949 64 T CA 0.110 62.204 62.100 -0.011 0.000 1.101 64 T CB 0.034 68.891 68.868 -0.019 0.000 0.905 64 T HN 0.527 nan 8.240 nan 0.000 0.516 65 R N 2.439 122.931 120.500 -0.013 0.000 2.265 65 R HA 0.329 4.670 4.340 0.000 0.000 0.319 65 R C -0.089 176.201 176.300 -0.018 0.000 1.006 65 R CA -0.685 55.405 56.100 -0.017 0.000 0.880 65 R CB 0.567 30.860 30.300 -0.011 0.000 1.077 65 R HN 0.637 nan 8.270 nan 0.000 0.454 66 c N 2.873 121.460 118.600 -0.022 0.000 2.634 66 c HA 0.006 4.576 4.570 0.000 0.000 0.417 66 c C 0.912 174.989 174.090 -0.022 0.000 1.334 66 c CA -0.419 55.896 56.329 -0.022 0.000 1.829 66 c CB -0.359 42.137 42.510 -0.024 0.000 2.665 66 c HN 0.668 nan 8.230 nan 0.000 0.614 67 D N 1.267 121.652 120.400 -0.024 0.000 2.384 67 D HA 0.050 4.690 4.640 0.000 0.000 0.244 67 D C 1.332 177.615 176.300 -0.029 0.000 1.251 67 D CA 0.362 54.346 54.000 -0.027 0.000 0.961 67 D CB 0.526 41.307 40.800 -0.032 0.000 1.116 67 D HN 0.726 nan 8.370 nan 0.000 0.484 68 S N -0.556 115.127 115.700 -0.029 0.000 2.387 68 S HA -0.068 4.402 4.470 0.000 0.000 0.226 68 S C 1.818 176.397 174.600 -0.034 0.000 1.026 68 S CA 1.011 59.194 58.200 -0.028 0.000 0.972 68 S CB -0.364 62.821 63.200 -0.026 0.000 0.814 68 S HN 0.563 nan 8.310 nan 0.000 0.477 69 G N 0.833 109.607 108.800 -0.042 0.000 2.744 69 G HA2 0.178 4.138 3.960 0.000 0.000 0.211 69 G HA3 0.178 4.138 3.960 0.000 0.000 0.211 69 G C 0.383 175.249 174.900 -0.057 0.000 1.143 69 G CA -0.190 44.878 45.100 -0.052 0.000 0.788 69 G HN 0.573 nan 8.290 nan 0.000 0.534 70 E N -0.420 119.750 120.200 -0.050 0.000 2.222 70 E HA 0.484 4.834 4.350 0.000 0.000 0.267 70 E C -0.633 175.941 176.600 -0.042 0.000 0.963 70 E CA -0.789 55.580 56.400 -0.051 0.000 0.837 70 E CB 2.480 32.154 29.700 -0.044 0.000 1.183 70 E HN 0.023 nan 8.360 nan 0.000 0.403 71 V N -0.788 119.100 119.914 -0.044 0.000 2.769 71 V HA 0.361 4.481 4.120 0.000 0.000 0.312 71 V C -0.089 175.989 176.094 -0.027 0.000 1.058 71 V CA -1.004 61.276 62.300 -0.034 0.000 0.952 71 V CB 1.548 33.350 31.823 -0.035 0.000 1.019 71 V HN 0.663 nan 8.190 nan 0.000 0.445 72 E N 1.175 121.361 120.200 -0.022 0.000 2.129 72 E HA 0.278 4.628 4.350 0.000 0.000 0.283 72 E C 0.512 177.103 176.600 -0.014 0.000 1.080 72 E CA -0.181 56.207 56.400 -0.020 0.000 0.867 72 E CB 1.179 30.867 29.700 -0.020 0.000 1.056 72 E HN 0.765 nan 8.360 nan 0.000 0.404 73 L N 3.148 124.366 121.223 -0.009 0.000 2.044 73 L HA -0.005 4.335 4.340 0.000 0.000 0.205 73 L C -0.020 176.850 176.870 -0.001 0.000 1.075 73 L CA 0.965 55.806 54.840 0.002 0.000 0.747 73 L CB 0.313 42.385 42.059 0.021 0.000 0.903 73 L HN 0.370 nan 8.230 nan 0.000 0.435 74 S N 0.004 115.696 115.700 -0.012 0.000 2.571 74 S HA 0.479 4.950 4.470 0.000 0.000 0.284 74 S C -2.603 171.970 174.600 -0.045 0.000 1.128 74 S CA -1.164 57.023 58.200 -0.023 0.000 0.970 74 S CB 1.787 64.971 63.200 -0.027 0.000 1.039 74 S HN 0.009 nan 8.310 nan 0.000 0.485 75 P HA 0.241 nan 4.420 nan 0.000 0.276 75 P C -0.269 176.951 177.300 -0.132 0.000 1.252 75 P CA -0.538 62.525 63.100 -0.063 0.000 0.802 75 P CB 0.583 32.272 31.700 -0.018 0.000 1.035 76 c N 2.294 120.786 118.600 -0.180 0.000 2.637 76 c HA 0.422 4.992 4.570 0.000 0.000 0.418 76 c C 0.843 174.666 174.090 -0.445 0.000 1.319 76 c CA 0.465 56.630 56.329 -0.274 0.000 1.949 76 c CB -1.236 41.134 42.510 -0.233 0.000 2.639 76 c HN 0.733 nan 8.230 nan 0.000 0.594 77 T N 1.924 116.225 114.554 -0.422 0.000 2.762 77 T HA 0.415 4.765 4.350 0.000 0.000 0.272 77 T C 1.217 175.749 174.700 -0.280 0.000 0.982 77 T CA 0.196 61.962 62.100 -0.556 0.000 1.013 77 T CB 0.838 69.544 68.868 -0.271 0.000 1.309 77 T HN 0.671 nan 8.240 nan 0.000 0.572 78 T N -0.967 113.486 114.554 -0.169 0.000 2.821 78 T HA -0.103 4.247 4.350 0.000 0.000 0.267 78 T C 1.825 176.545 174.700 0.033 0.000 1.046 78 T CA 1.661 63.741 62.100 -0.033 0.000 1.139 78 T CB -1.279 67.559 68.868 -0.049 0.000 0.871 78 T HN 0.804 nan 8.240 nan 0.000 0.454 79 T N -1.183 113.371 114.554 -0.000 0.000 3.107 79 T HA 0.345 4.695 4.350 0.000 0.000 0.249 79 T C 0.524 175.247 174.700 0.037 0.000 1.096 79 T CA -0.513 61.598 62.100 0.019 0.000 1.012 79 T CB 0.066 68.927 68.868 -0.011 0.000 0.977 79 T HN 0.482 nan 8.240 nan 0.000 0.527 80 R N 0.632 121.127 120.500 -0.010 0.000 2.629 80 R HA 0.336 4.676 4.340 0.000 0.000 0.266 80 R C -1.985 174.070 176.300 -0.409 0.000 1.051 80 R CA -0.627 55.398 56.100 -0.125 0.000 0.895 80 R CB 1.304 31.537 30.300 -0.112 0.000 1.246 80 R HN 0.220 nan 8.270 nan 0.000 0.459 81 N N 1.781 120.114 118.700 -0.612 0.000 2.421 81 N HA 0.088 4.828 4.740 0.000 0.000 0.285 81 N C -0.656 174.611 175.510 -0.404 0.000 1.027 81 N CA -0.207 52.305 53.050 -0.897 0.000 0.918 81 N CB 1.609 39.404 38.487 -1.153 0.000 1.152 81 N HN 0.636 nan 8.380 nan 0.000 0.485 82 T N 1.471 115.833 114.554 -0.320 0.000 2.897 82 T HA -0.022 4.328 4.350 0.000 0.000 0.304 82 T C -0.197 174.431 174.700 -0.120 0.000 1.051 82 T CA -0.058 61.937 62.100 -0.176 0.000 1.132 82 T CB -0.057 68.731 68.868 -0.133 0.000 1.066 82 T HN 0.195 nan 8.240 nan 0.000 0.518 83 V N 5.548 125.419 119.914 -0.071 0.000 2.409 83 V HA 0.475 4.595 4.120 0.000 0.000 0.291 83 V C 0.393 176.483 176.094 -0.007 0.000 1.020 83 V CA -1.061 61.223 62.300 -0.027 0.000 0.848 83 V CB 0.811 32.631 31.823 -0.005 0.000 0.990 83 V HN 1.119 nan 8.190 nan 0.000 0.430 84 c N 3.959 122.562 118.600 0.005 0.000 2.470 84 c HA 0.822 5.392 4.570 0.000 0.000 0.341 84 c C -0.035 174.062 174.090 0.012 0.000 1.190 84 c CA -0.468 55.860 56.329 -0.001 0.000 1.904 84 c CB 1.498 44.001 42.510 -0.011 0.000 2.354 84 c HN 0.971 nan 8.230 nan 0.000 0.509 85 Q N 0.171 119.957 119.800 -0.025 0.000 2.418 85 Q HA 0.457 4.797 4.340 0.000 0.000 0.282 85 Q C -1.543 174.388 176.000 -0.115 0.000 1.044 85 Q CA -0.418 55.341 55.803 -0.074 0.000 0.813 85 Q CB 1.832 30.521 28.738 -0.082 0.000 1.428 85 Q HN 0.856 nan 8.270 nan 0.000 0.402 86 c N 2.391 120.884 118.600 -0.179 0.000 2.593 86 c HA 0.211 4.781 4.570 0.000 0.000 0.409 86 c C 0.554 174.560 174.090 -0.140 0.000 1.304 86 c CA -0.081 56.157 56.329 -0.150 0.000 2.007 86 c CB 0.149 42.563 42.510 -0.161 0.000 2.614 86 c HN 0.827 nan 8.230 nan 0.000 0.585 87 E N 1.434 121.575 120.200 -0.098 0.000 2.408 87 E HA 0.031 4.381 4.350 0.000 0.000 0.259 87 E C 0.153 176.708 176.600 -0.074 0.000 1.110 87 E CA -0.095 56.258 56.400 -0.078 0.000 0.929 87 E CB 0.482 30.148 29.700 -0.057 0.000 0.971 87 E HN 0.680 nan 8.360 nan 0.000 0.438 88 E N 0.824 120.986 120.200 -0.063 0.000 2.694 88 E HA -0.078 4.272 4.350 0.000 0.000 0.250 88 E C 0.437 177.016 176.600 -0.034 0.000 0.963 88 E CA 1.260 57.629 56.400 -0.052 0.000 0.949 88 E CB -0.033 29.644 29.700 -0.039 0.000 0.911 88 E HN 0.757 nan 8.360 nan 0.000 0.500 89 G N 2.817 111.603 108.800 -0.023 0.000 2.253 89 G HA2 -0.235 3.725 3.960 0.000 0.000 0.209 89 G HA3 -0.235 3.725 3.960 0.000 0.000 0.209 89 G C 0.286 175.208 174.900 0.038 0.000 0.997 89 G CA 0.137 45.239 45.100 0.004 0.000 0.640 89 G HN 0.767 nan 8.290 nan 0.000 0.496 90 T N -0.997 113.569 114.554 0.019 0.000 2.910 90 T HA 0.896 5.246 4.350 0.000 0.000 0.287 90 T C -0.396 174.365 174.700 0.101 0.000 1.050 90 T CA -0.231 61.891 62.100 0.036 0.000 1.011 90 T CB 2.667 71.490 68.868 -0.075 0.000 1.195 90 T HN 1.625 nan 8.240 nan 0.000 0.540 91 F N -1.820 118.078 119.950 -0.087 0.000 2.745 91 F HA 0.912 5.439 4.527 0.001 0.000 0.316 91 F C -0.980 174.792 175.800 -0.047 0.000 1.155 91 F CA -1.454 56.489 58.000 -0.094 0.000 0.937 91 F CB 1.568 40.539 39.000 -0.048 0.000 1.361 91 F HN 0.911 nan 8.300 nan 0.000 0.472 92 R N 0.307 120.873 120.500 0.110 0.000 2.692 92 R HA 0.573 4.913 4.340 0.000 0.000 0.269 92 R C -1.874 174.541 176.300 0.191 0.000 1.030 92 R CA -0.668 55.446 56.100 0.024 0.000 0.882 92 R CB 2.891 33.171 30.300 -0.034 0.000 1.250 92 R HN 0.978 nan 8.270 nan 0.000 0.465 93 E N -0.026 120.224 120.200 0.084 0.000 2.460 93 E HA 0.202 4.552 4.350 0.000 0.000 0.277 93 E C -0.176 176.473 176.600 0.082 0.000 1.010 93 E CA -0.987 55.497 56.400 0.140 0.000 0.838 93 E CB 1.029 30.849 29.700 0.199 0.000 1.448 93 E HN 0.529 nan 8.360 nan 0.000 0.462 94 E N -0.026 120.223 120.200 0.081 0.000 2.108 94 E HA -0.284 4.066 4.350 0.000 0.000 0.203 94 E C 0.450 177.074 176.600 0.039 0.000 1.022 94 E CA 2.045 58.478 56.400 0.056 0.000 0.823 94 E CB -0.027 29.704 29.700 0.051 0.000 0.744 94 E HN 0.463 nan 8.360 nan 0.000 0.456 95 D N -0.761 119.663 120.400 0.040 0.000 2.340 95 D HA -0.000 4.640 4.640 0.000 0.000 0.220 95 D C 0.087 176.393 176.300 0.011 0.000 1.039 95 D CA 0.446 54.461 54.000 0.026 0.000 0.866 95 D CB 0.519 41.337 40.800 0.031 0.000 0.913 95 D HN 0.049 nan 8.370 nan 0.000 0.523 96 S N -0.219 115.482 115.700 0.002 0.000 2.399 96 S HA 0.235 4.706 4.470 0.000 0.000 0.198 96 S C -2.010 172.566 174.600 -0.040 0.000 1.294 96 S CA -0.821 57.359 58.200 -0.033 0.000 1.237 96 S CB 1.544 64.700 63.200 -0.074 0.000 1.286 96 S HN -0.080 nan 8.310 nan 0.000 0.404 97 P HA 0.108 nan 4.420 nan 0.000 0.240 97 P C 0.923 178.208 177.300 -0.024 0.000 1.190 97 P CA 0.583 63.676 63.100 -0.012 0.000 0.781 97 P CB 0.448 32.151 31.700 0.005 0.000 0.931 98 E N -0.205 119.976 120.200 -0.032 0.000 2.122 98 E HA 0.041 4.391 4.350 0.000 0.000 0.190 98 E C 0.621 177.193 176.600 -0.047 0.000 0.977 98 E CA 0.814 57.194 56.400 -0.034 0.000 0.820 98 E CB -0.087 29.596 29.700 -0.029 0.000 0.770 98 E HN 0.083 nan 8.360 nan 0.000 0.462 99 M N 0.300 119.858 119.600 -0.069 0.000 2.134 99 M HA 0.285 4.765 4.480 0.000 0.000 0.249 99 M C -1.283 174.938 176.300 -0.132 0.000 0.955 99 M CA -0.373 54.876 55.300 -0.084 0.000 1.037 99 M CB 0.452 33.008 32.600 -0.073 0.000 2.110 99 M HN -0.058 nan 8.290 nan 0.000 0.449 100 c N 2.793 121.309 118.600 -0.139 0.000 2.696 100 c HA -0.023 4.547 4.570 0.000 0.000 0.388 100 c C 0.636 174.569 174.090 -0.263 0.000 1.286 100 c CA 0.467 56.672 56.329 -0.207 0.000 1.674 100 c CB -0.553 41.864 42.510 -0.156 0.000 2.596 100 c HN 0.818 nan 8.230 nan 0.000 0.613 101 R N 0.779 121.018 120.500 -0.435 0.000 2.574 101 R HA 0.335 4.675 4.340 0.000 0.000 0.288 101 R C -0.802 175.322 176.300 -0.293 0.000 1.004 101 R CA -0.768 55.050 56.100 -0.470 0.000 0.895 101 R CB 1.367 31.177 30.300 -0.818 0.000 1.191 101 R HN 0.618 nan 8.270 nan 0.000 0.444 102 K N 1.650 122.006 120.400 -0.072 0.000 2.489 102 K HA 0.047 4.367 4.320 0.000 0.000 0.278 102 K C -0.210 176.538 176.600 0.247 0.000 1.000 102 K CA 0.061 56.385 56.287 0.062 0.000 1.012 102 K CB 0.402 32.924 32.500 0.037 0.000 0.903 102 K HN 0.502 nan 8.250 nan 0.000 0.485 103 c N 2.778 121.527 118.600 0.249 0.000 2.656 103 c HA 0.187 4.757 4.570 0.000 0.000 0.391 103 c C 0.696 174.846 174.090 0.099 0.000 1.300 103 c CA -0.608 55.837 56.329 0.193 0.000 2.302 103 c CB -0.061 42.504 42.510 0.093 0.000 2.655 103 c HN 0.757 nan 8.230 nan 0.000 0.656 104 R N 1.107 121.639 120.500 0.054 0.000 2.390 104 R HA 0.234 4.574 4.340 0.000 0.000 0.291 104 R C 1.418 177.726 176.300 0.015 0.000 1.070 104 R CA 0.221 56.340 56.100 0.032 0.000 1.014 104 R CB 0.588 30.898 30.300 0.017 0.000 1.007 104 R HN 0.953 nan 8.270 nan 0.000 0.466 105 T N -1.216 113.347 114.554 0.014 0.000 2.904 105 T HA 0.049 4.399 4.350 0.000 0.000 0.267 105 T C 1.005 175.706 174.700 0.002 0.000 1.059 105 T CA 0.740 62.845 62.100 0.008 0.000 1.137 105 T CB 0.193 69.066 68.868 0.008 0.000 0.879 105 T HN 0.674 nan 8.240 nan 0.000 0.467 106 G N -0.943 107.858 108.800 0.001 0.000 2.749 106 G HA2 0.509 4.469 3.960 0.000 0.000 0.300 106 G HA3 0.509 4.469 3.960 0.000 0.000 0.300 106 G C -1.156 173.742 174.900 -0.003 0.000 1.352 106 G CA -0.645 44.454 45.100 -0.002 0.000 0.789 106 G HN 0.401 nan 8.290 nan 0.000 0.509 107 c N 0.444 119.042 118.600 -0.005 0.000 2.422 107 c HA 0.698 5.268 4.570 0.000 0.000 0.364 107 c C -1.143 172.946 174.090 -0.002 0.000 1.251 107 c CA -0.610 55.716 56.329 -0.005 0.000 2.441 107 c CB 0.640 43.146 42.510 -0.007 0.000 2.393 107 c HN 0.654 nan 8.230 nan 0.000 0.606 108 P HA 0.255 nan 4.420 nan 0.000 0.296 108 P C -0.588 176.712 177.300 -0.000 0.000 1.295 108 P CA -0.475 62.626 63.100 0.001 0.000 0.754 108 P CB 0.296 31.997 31.700 0.001 0.000 1.311 109 R N -0.569 119.932 120.500 0.001 0.000 2.438 109 R HA 0.404 4.744 4.340 0.000 0.000 0.287 109 R C 0.949 177.249 176.300 -0.000 0.000 1.077 109 R CA 0.575 56.676 56.100 0.000 0.000 1.034 109 R CB -0.332 29.969 30.300 0.001 0.000 0.993 109 R HN 0.842 nan 8.270 nan 0.000 0.459 110 G N 2.226 111.026 108.800 -0.001 0.000 2.160 110 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 110 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 110 G C -0.051 174.848 174.900 -0.002 0.000 1.008 110 G CA 0.311 45.411 45.100 -0.001 0.000 0.724 110 G HN 0.481 nan 8.290 nan 0.000 0.514 111 M N -0.653 118.946 119.600 -0.002 0.000 2.550 111 M HA 0.669 5.150 4.480 0.000 0.000 0.292 111 M C 0.009 176.306 176.300 -0.004 0.000 1.221 111 M CA -1.115 54.183 55.300 -0.004 0.000 0.873 111 M CB 2.923 35.521 32.600 -0.004 0.000 1.727 111 M HN 0.461 nan 8.290 nan 0.000 0.459 112 V N -1.535 118.376 119.914 -0.006 0.000 3.001 112 V HA 0.616 4.736 4.120 0.000 0.000 0.314 112 V C -0.415 175.674 176.094 -0.008 0.000 1.099 112 V CA -1.174 61.122 62.300 -0.006 0.000 0.989 112 V CB 1.866 33.686 31.823 -0.005 0.000 1.040 112 V HN 0.731 nan 8.190 nan 0.000 0.434 113 K N 1.486 121.881 120.400 -0.009 0.000 2.436 113 K HA 0.290 4.610 4.320 0.000 0.000 0.282 113 K C 0.226 176.821 176.600 -0.010 0.000 1.044 113 K CA 0.329 56.610 56.287 -0.011 0.000 1.028 113 K CB 1.392 33.886 32.500 -0.009 0.000 0.919 113 K HN 0.705 nan 8.250 nan 0.000 0.474 114 V N 2.131 122.038 119.914 -0.012 0.000 2.950 114 V HA 0.126 4.246 4.120 0.000 0.000 0.231 114 V C 0.969 177.057 176.094 -0.010 0.000 1.205 114 V CA 0.734 63.028 62.300 -0.010 0.000 1.239 114 V CB 0.532 32.348 31.823 -0.011 0.000 1.050 114 V HN 0.824 nan 8.190 nan 0.000 0.498 115 G N 0.037 108.828 108.800 -0.016 0.000 2.388 115 G HA2 0.488 4.449 3.960 0.000 0.000 0.330 115 G HA3 0.488 4.449 3.960 0.000 0.000 0.330 115 G C -1.169 173.718 174.900 -0.021 0.000 1.142 115 G CA -0.250 44.841 45.100 -0.015 0.000 0.908 115 G HN 0.112 nan 8.290 nan 0.000 0.473 116 D N -0.639 119.755 120.400 -0.010 0.000 2.414 116 D HA 0.150 4.790 4.640 0.000 0.000 0.251 116 D C 0.320 176.602 176.300 -0.030 0.000 1.252 116 D CA 0.022 54.015 54.000 -0.012 0.000 0.999 116 D CB 1.682 42.485 40.800 0.005 0.000 1.093 116 D HN 0.369 nan 8.370 nan 0.000 0.515 117 c N 1.218 119.799 118.600 -0.032 0.000 2.499 117 c HA 0.497 5.067 4.570 0.000 0.000 0.386 117 c C 0.591 174.667 174.090 -0.023 0.000 1.293 117 c CA -0.010 56.291 56.329 -0.046 0.000 1.884 117 c CB -1.292 41.202 42.510 -0.027 0.000 2.509 117 c HN 0.603 nan 8.230 nan 0.000 0.566 118 T N 3.332 117.871 114.554 -0.024 0.000 2.888 118 T HA 0.556 4.906 4.350 0.000 0.000 0.288 118 T C -2.272 172.326 174.700 -0.170 0.000 1.063 118 T CA -1.354 60.719 62.100 -0.044 0.000 1.010 118 T CB 1.506 70.473 68.868 0.164 0.000 1.214 118 T HN 0.297 nan 8.240 nan 0.000 0.533 119 P HA 0.058 nan 4.420 nan 0.000 0.228 119 P C 0.268 177.199 177.300 -0.616 0.000 1.151 119 P CA 0.810 63.468 63.100 -0.737 0.000 0.770 119 P CB 0.040 30.964 31.700 -1.293 0.000 0.786 120 W N -0.694 120.679 121.300 0.120 0.000 2.702 120 W HA 0.385 5.045 4.660 -0.000 0.000 0.369 120 W C 0.303 176.894 176.519 0.119 0.000 0.987 120 W CA -0.228 57.196 57.345 0.131 0.000 1.702 120 W CB -0.131 29.370 29.460 0.069 0.000 1.138 120 W HN -0.022 nan 8.180 nan 0.000 0.552 121 S N -0.832 114.970 115.700 0.171 0.000 2.611 121 S HA 0.283 4.753 4.470 0.000 0.000 0.268 121 S C -1.123 172.984 174.600 -0.821 0.000 1.156 121 S CA -0.644 57.421 58.200 -0.226 0.000 0.817 121 S CB 2.772 65.923 63.200 -0.080 0.000 1.122 121 S HN -0.150 nan 8.310 nan 0.000 0.466 122 D N 0.626 120.319 120.400 -1.178 0.000 2.414 122 D HA 0.388 5.028 4.640 0.000 0.000 0.251 122 D C 0.626 176.711 176.300 -0.357 0.000 1.252 122 D CA -0.557 52.916 54.000 -0.877 0.000 0.999 122 D CB 0.524 40.932 40.800 -0.654 0.000 1.093 122 D HN 0.731 nan 8.370 nan 0.000 0.515 123 I N -1.807 118.636 120.570 -0.212 0.000 2.938 123 I HA 0.234 4.404 4.170 0.000 0.000 0.285 123 I C 0.218 176.274 176.117 -0.102 0.000 1.182 123 I CA -0.252 60.980 61.300 -0.114 0.000 1.388 123 I CB 0.531 38.491 38.000 -0.066 0.000 1.390 123 I HN 0.169 nan 8.210 nan 0.000 0.600 124 E N 3.990 124.151 120.200 -0.065 0.000 2.191 124 E HA 0.473 4.824 4.350 0.000 0.000 0.263 124 E C -1.761 174.820 176.600 -0.032 0.000 0.881 124 E CA -0.731 55.639 56.400 -0.049 0.000 0.757 124 E CB 1.560 31.235 29.700 -0.041 0.000 1.147 124 E HN 0.808 nan 8.360 nan 0.000 0.414 125 c N 3.995 122.579 118.600 -0.026 0.000 2.561 125 c HA 0.742 5.312 4.570 0.000 0.000 0.319 125 c C 0.079 174.161 174.090 -0.013 0.000 1.198 125 c CA -0.709 55.610 56.329 -0.017 0.000 1.665 125 c CB 0.640 43.141 42.510 -0.015 0.000 2.258 125 c HN 0.621 nan 8.230 nan 0.000 0.493 126 V N 0.000 119.908 119.914 -0.009 0.000 2.409 126 V HA 0.000 4.120 4.120 0.000 0.000 0.244 126 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 126 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556