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 1v7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFDcPSDWTA YDQHcYLAIG EPQNWYEAER FcTEQAKDGH LVSIQSREEG DATA SEQUENCE NFVAQLVSGF MHRSEIYVWI GLRDRREEQQ CNPEWNDGSK IIYVNWKEGE DATA SEQUENCE SKMcQGLTKW TNFHDWNNIN cEDLYPFVcK FSAV 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 0.000 176.214 176.300 -0.143 0.000 2.045 1 D CA 0.000 53.883 54.000 -0.196 0.000 0.868 1 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 2 F N 1.146 121.119 119.950 0.038 0.000 2.406 2 F HA 0.225 4.752 4.527 0.000 0.000 0.327 2 F C 1.692 177.502 175.800 0.017 0.000 1.153 2 F CA 0.012 58.026 58.000 0.023 0.000 1.218 2 F CB 0.240 39.246 39.000 0.010 0.000 1.215 2 F HN 0.297 nan 8.300 nan 0.000 0.570 3 D N -1.345 119.187 120.400 0.220 0.000 2.758 3 D HA -0.236 4.404 4.640 0.000 0.000 0.191 3 D C -0.514 175.822 176.300 0.060 0.000 1.036 3 D CA 1.031 55.092 54.000 0.102 0.000 1.030 3 D CB -1.318 39.525 40.800 0.073 0.000 1.109 3 D HN 0.402 nan 8.370 nan 0.000 0.430 4 c N 1.505 120.152 118.600 0.078 0.000 2.561 4 c HA 0.555 5.125 4.570 0.000 0.000 0.319 4 c C -1.739 172.400 174.090 0.082 0.000 1.198 4 c CA -1.346 55.013 56.329 0.048 0.000 1.665 4 c CB 2.033 44.598 42.510 0.091 0.000 2.258 4 c HN 0.115 nan 8.230 nan 0.000 0.493 5 P HA 0.076 nan 4.420 nan 0.000 0.271 5 P C -0.142 177.292 177.300 0.223 0.000 1.233 5 P CA 0.253 63.397 63.100 0.074 0.000 0.789 5 P CB 0.451 32.124 31.700 -0.044 0.000 0.951 6 S N 0.581 116.399 115.700 0.196 0.000 2.558 6 S HA -0.028 4.442 4.470 0.000 0.000 0.293 6 S C 0.529 175.309 174.600 0.302 0.000 1.292 6 S CA 0.908 59.226 58.200 0.197 0.000 1.063 6 S CB -0.823 62.459 63.200 0.135 0.000 0.831 6 S HN 0.586 nan 8.310 nan 0.000 0.499 7 D N 1.098 121.620 120.400 0.204 0.000 2.265 7 D HA -0.147 4.493 4.640 0.000 0.000 0.165 7 D C -0.523 175.840 176.300 0.104 0.000 1.190 7 D CA 1.704 55.780 54.000 0.128 0.000 1.121 7 D CB -1.493 39.362 40.800 0.092 0.000 1.158 7 D HN 0.603 nan 8.370 nan 0.000 0.481 8 W N 1.464 122.809 121.300 0.075 0.000 2.183 8 W HA 0.543 5.203 4.660 0.000 0.000 0.348 8 W C 0.838 177.411 176.519 0.089 0.000 1.257 8 W CA 0.252 57.653 57.345 0.094 0.000 1.324 8 W CB 0.665 30.187 29.460 0.103 0.000 1.144 8 W HN -0.331 nan 8.180 nan 0.000 0.622 9 T N 1.567 116.343 114.554 0.370 0.000 2.841 9 T HA 0.660 5.010 4.350 0.000 0.000 0.283 9 T C -0.415 174.524 174.700 0.398 0.000 1.000 9 T CA -0.595 61.697 62.100 0.320 0.000 0.977 9 T CB 1.212 70.264 68.868 0.306 0.000 0.979 9 T HN 0.488 nan 8.240 nan 0.000 0.446 10 A N 2.587 125.550 122.820 0.239 0.000 2.304 10 A HA 0.727 5.047 4.320 0.000 0.000 0.301 10 A C -1.290 176.316 177.584 0.035 0.000 1.132 10 A CA -0.427 51.717 52.037 0.177 0.000 0.819 10 A CB 0.373 19.428 19.000 0.093 0.000 1.094 10 A HN 0.859 nan 8.150 nan 0.000 0.492 11 Y N 2.297 122.539 120.300 -0.096 0.000 2.294 11 Y HA 0.385 4.935 4.550 0.000 0.000 0.329 11 Y C 0.056 175.950 175.900 -0.010 0.000 1.135 11 Y CA -0.153 57.737 58.100 -0.350 0.000 1.213 11 Y CB 0.671 38.578 38.460 -0.921 0.000 1.141 11 Y HN 1.214 nan 8.280 nan 0.000 0.446 12 D N 1.214 121.416 120.400 -0.331 0.000 3.245 12 D HA -0.345 4.295 4.640 0.000 0.000 0.196 12 D C 0.064 176.357 176.300 -0.012 0.000 1.370 12 D CA 1.631 55.522 54.000 -0.183 0.000 1.087 12 D CB -0.261 40.408 40.800 -0.219 0.000 0.612 12 D HN 0.646 nan 8.370 nan 0.000 0.704 13 Q N 0.348 120.167 119.800 0.031 0.000 2.408 13 Q HA 0.087 4.427 4.340 0.000 0.000 0.214 13 Q C -0.302 175.519 176.000 -0.297 0.000 0.957 13 Q CA 0.602 56.347 55.803 -0.096 0.000 0.965 13 Q CB -0.330 28.324 28.738 -0.141 0.000 0.991 13 Q HN 0.380 nan 8.270 nan 0.000 0.505 14 H N -2.087 116.986 119.070 0.005 0.000 2.834 14 H HA 0.416 4.972 4.556 0.000 0.000 0.369 14 H C -1.026 174.247 175.328 -0.092 0.000 1.174 14 H CA -0.824 55.174 56.048 -0.083 0.000 1.165 14 H CB 1.472 31.198 29.762 -0.060 0.000 1.820 14 H HN 0.017 nan 8.280 nan 0.000 0.558 15 c N 2.232 120.633 118.600 -0.332 0.000 2.455 15 c HA 0.557 5.127 4.570 0.000 0.000 0.320 15 c C -1.101 172.978 174.090 -0.018 0.000 1.226 15 c CA -0.859 55.339 56.329 -0.218 0.000 1.569 15 c CB -0.587 41.412 42.510 -0.851 0.000 2.200 15 c HN 0.615 nan 8.230 nan 0.000 0.491 16 Y N 1.993 122.534 120.300 0.402 0.000 2.562 16 Y HA 0.858 5.408 4.550 0.000 0.000 0.343 16 Y C -0.266 175.649 175.900 0.025 0.000 1.025 16 Y CA -1.363 56.937 58.100 0.333 0.000 1.082 16 Y CB 1.300 39.928 38.460 0.280 0.000 1.264 16 Y HN 0.515 nan 8.280 nan 0.000 0.478 17 L N 1.532 122.629 121.223 -0.211 0.000 2.526 17 L HA 0.893 5.233 4.340 0.000 0.000 0.263 17 L C -1.369 175.278 176.870 -0.371 0.000 0.943 17 L CA -0.616 53.846 54.840 -0.631 0.000 0.859 17 L CB 1.759 42.808 42.059 -1.684 0.000 1.313 17 L HN 0.723 nan 8.230 nan 0.000 0.406 18 A N 4.815 127.434 122.820 -0.334 0.000 2.301 18 A HA 0.828 5.148 4.320 0.000 0.000 0.312 18 A C -0.954 176.456 177.584 -0.291 0.000 1.182 18 A CA -0.317 51.558 52.037 -0.271 0.000 0.826 18 A CB 0.518 19.311 19.000 -0.345 0.000 1.134 18 A HN 0.544 nan 8.150 nan 0.000 0.501 19 I N 2.401 122.705 120.570 -0.444 0.000 2.382 19 I HA 0.378 4.548 4.170 0.000 0.000 0.286 19 I C 1.360 177.239 176.117 -0.396 0.000 1.002 19 I CA 0.144 61.083 61.300 -0.600 0.000 1.135 19 I CB 1.816 39.013 38.000 -1.340 0.000 1.288 19 I HN 0.736 nan 8.210 nan 0.000 0.448 20 G N 4.079 112.787 108.800 -0.153 0.000 2.408 20 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 20 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 20 G C 0.670 175.413 174.900 -0.262 0.000 1.156 20 G CA -0.105 44.869 45.100 -0.209 0.000 0.793 20 G HN 0.621 nan 8.290 nan 0.000 0.535 21 E N 2.519 122.601 120.200 -0.197 0.000 2.341 21 E HA 0.109 4.459 4.350 0.000 0.000 0.256 21 E C -1.991 174.577 176.600 -0.052 0.000 1.125 21 E CA -1.763 54.561 56.400 -0.127 0.000 0.939 21 E CB 0.614 30.244 29.700 -0.117 0.000 0.991 21 E HN 0.165 nan 8.360 nan 0.000 0.458 22 P HA -0.030 nan 4.420 nan 0.000 0.269 22 P C -0.910 176.468 177.300 0.128 0.000 1.209 22 P CA 0.232 63.370 63.100 0.062 0.000 0.776 22 P CB 0.959 32.635 31.700 -0.041 0.000 0.876 23 Q N 1.072 121.009 119.800 0.229 0.000 2.462 23 Q HA 0.251 4.591 4.340 0.000 0.000 0.285 23 Q C -0.110 176.040 176.000 0.251 0.000 1.035 23 Q CA -0.802 55.087 55.803 0.142 0.000 0.799 23 Q CB 1.585 30.331 28.738 0.015 0.000 1.452 23 Q HN 0.537 nan 8.270 nan 0.000 0.404 24 N N -0.944 117.852 118.700 0.161 0.000 2.317 24 N HA 0.015 4.755 4.740 0.000 0.000 0.245 24 N C 0.650 176.055 175.510 -0.176 0.000 1.294 24 N CA -0.321 52.871 53.050 0.236 0.000 0.924 24 N CB 0.542 39.142 38.487 0.189 0.000 1.186 24 N HN 0.783 nan 8.380 nan 0.000 0.495 25 W N -0.161 120.590 121.300 -0.914 0.000 2.318 25 W HA -0.211 4.449 4.660 0.000 0.000 0.313 25 W C 1.320 177.292 176.519 -0.911 0.000 1.221 25 W CA 1.468 57.870 57.345 -1.572 0.000 1.266 25 W CB -0.410 27.949 29.460 -1.836 0.000 1.150 25 W HN 0.594 nan 8.180 nan 0.000 0.496 26 Y N 0.352 120.612 120.300 -0.066 0.000 2.145 26 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 26 Y C 2.518 178.277 175.900 -0.234 0.000 1.145 26 Y CA 1.811 59.881 58.100 -0.050 0.000 1.148 26 Y CB -1.219 37.270 38.460 0.048 0.000 0.981 26 Y HN -0.068 nan 8.280 nan 0.000 0.507 27 E N 0.008 120.168 120.200 -0.067 0.000 2.152 27 E HA -0.107 4.244 4.350 0.000 0.000 0.192 27 E C 2.382 178.800 176.600 -0.304 0.000 0.983 27 E CA 0.912 57.247 56.400 -0.108 0.000 0.818 27 E CB -0.425 29.252 29.700 -0.038 0.000 0.758 27 E HN 0.447 nan 8.360 nan 0.000 0.467 28 A N 1.490 123.933 122.820 -0.629 0.000 1.858 28 A HA -0.231 4.089 4.320 0.000 0.000 0.216 28 A C 2.186 179.281 177.584 -0.815 0.000 1.190 28 A CA 1.931 53.228 52.037 -1.234 0.000 0.617 28 A CB -0.502 17.609 19.000 -1.481 0.000 0.827 28 A HN 0.215 nan 8.150 nan 0.000 0.443 29 E N 0.134 119.832 120.200 -0.836 0.000 2.085 29 E HA -0.235 4.116 4.350 0.000 0.000 0.194 29 E C 2.139 178.572 176.600 -0.280 0.000 0.994 29 E CA 1.811 57.830 56.400 -0.635 0.000 0.801 29 E CB -0.293 28.824 29.700 -0.971 0.000 0.743 29 E HN 0.559 nan 8.360 nan 0.000 0.453 30 R N -1.017 119.362 120.500 -0.202 0.000 2.083 30 R HA -0.167 4.173 4.340 0.000 0.000 0.237 30 R C 2.295 178.580 176.300 -0.024 0.000 1.137 30 R CA 1.623 57.677 56.100 -0.076 0.000 0.951 30 R CB -0.646 29.640 30.300 -0.023 0.000 0.851 30 R HN 0.339 nan 8.270 nan 0.000 0.434 31 F N 0.970 120.855 119.950 -0.108 0.000 2.091 31 F HA -0.303 4.224 4.527 0.000 0.000 0.299 31 F C 2.226 178.059 175.800 0.055 0.000 1.103 31 F CA 1.697 59.703 58.000 0.010 0.000 1.228 31 F CB -0.618 38.451 39.000 0.115 0.000 0.984 31 F HN 0.112 nan 8.300 nan 0.000 0.477 32 c N 0.265 118.911 118.600 0.077 0.000 2.413 32 c HA -0.210 4.360 4.570 0.000 0.000 0.277 32 c C 2.907 176.922 174.090 -0.125 0.000 1.265 32 c CA 1.820 58.177 56.329 0.047 0.000 1.752 32 c CB -1.769 40.815 42.510 0.123 0.000 1.998 32 c HN 0.719 nan 8.230 nan 0.000 0.489 33 T N -0.846 113.596 114.554 -0.188 0.000 2.929 33 T HA -0.149 4.201 4.350 0.000 0.000 0.271 33 T C 1.328 175.878 174.700 -0.249 0.000 1.085 33 T CA 1.482 63.421 62.100 -0.267 0.000 1.125 33 T CB -0.469 68.267 68.868 -0.220 0.000 0.874 33 T HN 0.667 nan 8.240 nan 0.000 0.494 34 E N 0.481 120.527 120.200 -0.258 0.000 2.358 34 E HA -0.035 4.315 4.350 0.000 0.000 0.195 34 E C 2.300 178.717 176.600 -0.307 0.000 1.010 34 E CA 0.382 56.622 56.400 -0.267 0.000 0.856 34 E CB 0.054 29.583 29.700 -0.285 0.000 0.795 34 E HN 0.501 nan 8.360 nan 0.000 0.504 35 Q N -0.392 119.211 119.800 -0.327 0.000 2.311 35 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 35 Q C 0.479 176.123 176.000 -0.592 0.000 0.954 35 Q CA 0.539 56.153 55.803 -0.315 0.000 0.885 35 Q CB 0.796 29.535 28.738 0.001 0.000 0.963 35 Q HN 0.139 nan 8.270 nan 0.000 0.471 36 A N -0.540 121.924 122.820 -0.594 0.000 2.566 36 A HA 0.323 4.643 4.320 0.000 0.000 0.290 36 A C 0.337 177.659 177.584 -0.436 0.000 1.071 36 A CA -0.192 51.401 52.037 -0.741 0.000 0.658 36 A CB 0.536 18.593 19.000 -1.573 0.000 1.285 36 A HN -0.062 nan 8.150 nan 0.000 0.427 37 K N -0.019 120.177 120.400 -0.341 0.000 2.059 37 K HA -0.231 4.089 4.320 0.000 0.000 0.212 37 K C 0.428 176.929 176.600 -0.166 0.000 1.050 37 K CA 2.467 58.631 56.287 -0.204 0.000 0.927 37 K CB -0.064 32.349 32.500 -0.143 0.000 0.714 37 K HN 0.763 nan 8.250 nan 0.000 0.447 38 D N -0.692 119.627 120.400 -0.136 0.000 2.772 38 D HA 0.122 4.763 4.640 0.000 0.000 0.272 38 D C 0.040 176.296 176.300 -0.074 0.000 1.314 38 D CA -0.445 53.528 54.000 -0.044 0.000 0.835 38 D CB 0.084 40.942 40.800 0.096 0.000 1.080 38 D HN 0.222 nan 8.370 nan 0.000 0.482 39 G N 0.026 108.676 108.800 -0.251 0.000 2.442 39 G HA2 0.399 4.359 3.960 0.000 0.000 0.249 39 G HA3 0.399 4.359 3.960 0.000 0.000 0.249 39 G C -0.364 174.287 174.900 -0.416 0.000 1.263 39 G CA 0.023 45.026 45.100 -0.161 0.000 0.846 39 G HN 0.356 nan 8.290 nan 0.000 0.555 40 H N 0.111 119.237 119.070 0.092 0.000 2.932 40 H HA 0.211 4.767 4.556 0.000 0.000 0.307 40 H C -0.384 174.963 175.328 0.032 0.000 1.391 40 H CA -0.709 55.351 56.048 0.021 0.000 1.130 40 H CB 1.142 30.917 29.762 0.022 0.000 1.836 40 H HN 0.331 nan 8.280 nan 0.000 0.522 41 L N 1.153 122.421 121.223 0.075 0.000 2.483 41 L HA 0.024 4.364 4.340 0.000 0.000 0.275 41 L C 0.936 177.863 176.870 0.094 0.000 1.220 41 L CA -0.133 54.717 54.840 0.018 0.000 0.833 41 L CB 0.548 42.478 42.059 -0.214 0.000 1.102 41 L HN 0.247 nan 8.230 nan 0.000 0.490 42 V N 2.901 122.885 119.914 0.117 0.000 2.788 42 V HA 0.026 4.146 4.120 0.000 0.000 0.307 42 V C 0.360 176.487 176.094 0.055 0.000 1.069 42 V CA -0.011 62.359 62.300 0.117 0.000 1.173 42 V CB 1.263 33.189 31.823 0.172 0.000 0.925 42 V HN 0.870 nan 8.190 nan 0.000 0.492 43 S N 7.186 122.920 115.700 0.057 0.000 2.454 43 S HA 0.678 5.148 4.470 0.000 0.000 0.306 43 S C -0.735 173.901 174.600 0.061 0.000 1.100 43 S CA -0.791 57.418 58.200 0.015 0.000 1.087 43 S CB 1.425 64.635 63.200 0.017 0.000 1.019 43 S HN 0.597 nan 8.310 nan 0.000 0.480 44 I N 2.809 123.408 120.570 0.047 0.000 2.371 44 I HA 0.250 4.420 4.170 0.000 0.000 0.282 44 I C 0.680 176.945 176.117 0.246 0.000 1.031 44 I CA -0.317 61.089 61.300 0.177 0.000 1.180 44 I CB 1.251 39.416 38.000 0.274 0.000 1.336 44 I HN 0.779 nan 8.210 nan 0.000 0.467 45 Q N 3.855 123.768 119.800 0.188 0.000 2.319 45 Q HA 0.161 4.501 4.340 0.000 0.000 0.202 45 Q C 0.120 176.218 176.000 0.163 0.000 0.896 45 Q CA -0.103 55.802 55.803 0.170 0.000 0.942 45 Q CB 0.598 29.406 28.738 0.118 0.000 1.083 45 Q HN 0.750 nan 8.270 nan 0.000 0.510 46 S N -1.640 114.166 115.700 0.177 0.000 2.567 46 S HA 0.369 4.839 4.470 0.000 0.000 0.270 46 S C -0.142 174.542 174.600 0.140 0.000 1.152 46 S CA -0.980 57.305 58.200 0.142 0.000 0.835 46 S CB 1.978 65.262 63.200 0.141 0.000 1.115 46 S HN 0.127 nan 8.310 nan 0.000 0.459 47 R N 0.371 120.931 120.500 0.100 0.000 2.120 47 R HA -0.039 4.301 4.340 0.000 0.000 0.234 47 R C 1.660 178.027 176.300 0.112 0.000 1.123 47 R CA 1.592 57.745 56.100 0.088 0.000 0.975 47 R CB -0.189 30.139 30.300 0.045 0.000 0.866 47 R HN 0.722 nan 8.270 nan 0.000 0.446 48 E N 0.374 120.648 120.200 0.123 0.000 2.077 48 E HA -0.227 4.124 4.350 0.000 0.000 0.193 48 E C 1.665 178.339 176.600 0.123 0.000 0.989 48 E CA 1.178 57.669 56.400 0.151 0.000 0.800 48 E CB -0.024 29.791 29.700 0.193 0.000 0.746 48 E HN 0.467 nan 8.360 nan 0.000 0.452 49 E N -0.242 120.023 120.200 0.108 0.000 2.106 49 E HA -0.121 4.229 4.350 0.000 0.000 0.192 49 E C 2.044 178.617 176.600 -0.045 0.000 0.984 49 E CA 1.023 57.364 56.400 -0.099 0.000 0.806 49 E CB -0.213 29.530 29.700 0.071 0.000 0.750 49 E HN 0.248 nan 8.360 nan 0.000 0.458 50 G N 0.889 109.737 108.800 0.079 0.000 2.440 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 50 G C 1.466 176.383 174.900 0.028 0.000 1.154 50 G CA 0.876 46.040 45.100 0.108 0.000 0.767 50 G HN 0.209 nan 8.290 nan 0.000 0.552 51 N N 0.055 118.808 118.700 0.088 0.000 2.188 51 N HA -0.083 4.657 4.740 0.000 0.000 0.184 51 N C 1.726 177.229 175.510 -0.012 0.000 1.018 51 N CA 0.802 53.921 53.050 0.115 0.000 0.858 51 N CB -0.486 38.099 38.487 0.162 0.000 0.989 51 N HN 0.364 nan 8.380 nan 0.000 0.426 52 F N 1.707 121.523 119.950 -0.224 0.000 2.102 52 F HA -0.109 4.418 4.527 0.000 0.000 0.298 52 F C 2.021 177.608 175.800 -0.356 0.000 1.105 52 F CA 0.930 58.718 58.000 -0.352 0.000 1.239 52 F CB -0.578 37.962 39.000 -0.767 0.000 0.991 52 F HN -0.206 nan 8.300 nan 0.000 0.474 53 V N 1.038 120.563 119.914 -0.648 0.000 2.295 53 V HA -0.302 3.819 4.120 0.000 0.000 0.246 53 V C 2.862 178.660 176.094 -0.493 0.000 1.049 53 V CA 1.865 63.771 62.300 -0.656 0.000 1.024 53 V CB -1.778 29.868 31.823 -0.296 0.000 0.648 53 V HN 0.518 nan 8.190 nan 0.000 0.447 54 A N -0.190 122.405 122.820 -0.374 0.000 1.908 54 A HA -0.337 3.983 4.320 0.000 0.000 0.218 54 A C 2.205 179.626 177.584 -0.272 0.000 1.181 54 A CA 2.411 54.236 52.037 -0.353 0.000 0.627 54 A CB -0.571 17.974 19.000 -0.759 0.000 0.818 54 A HN 0.580 nan 8.150 nan 0.000 0.445 55 Q N -0.604 119.027 119.800 -0.283 0.000 2.079 55 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 55 Q C 1.830 177.644 176.000 -0.310 0.000 0.974 55 Q CA 1.755 57.428 55.803 -0.217 0.000 0.840 55 Q CB -0.565 28.084 28.738 -0.149 0.000 0.898 55 Q HN 0.488 nan 8.270 nan 0.000 0.430 56 L N 0.033 120.948 121.223 -0.514 0.000 2.079 56 L HA -0.094 4.246 4.340 0.000 0.000 0.210 56 L C 1.802 178.374 176.870 -0.496 0.000 1.081 56 L CA 1.972 56.481 54.840 -0.552 0.000 0.752 56 L CB -0.340 41.235 42.059 -0.807 0.000 0.896 56 L HN 0.351 nan 8.230 nan 0.000 0.433 57 V N -3.446 116.181 119.914 -0.477 0.000 3.444 57 V HA 0.180 4.300 4.120 0.000 0.000 0.308 57 V C 2.032 177.944 176.094 -0.304 0.000 1.371 57 V CA 0.529 62.479 62.300 -0.584 0.000 1.141 57 V CB -0.929 30.565 31.823 -0.548 0.000 1.037 57 V HN 0.495 nan 8.190 nan 0.000 0.433 58 S N 1.441 117.046 115.700 -0.158 0.000 2.400 58 S HA -0.097 4.373 4.470 0.000 0.000 0.232 58 S C 1.956 176.575 174.600 0.032 0.000 1.025 58 S CA 1.630 59.842 58.200 0.019 0.000 0.993 58 S CB -1.066 62.113 63.200 -0.034 0.000 0.808 58 S HN 0.843 nan 8.310 nan 0.000 0.478 59 G N -0.047 108.683 108.800 -0.116 0.000 2.535 59 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 59 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 59 G C 0.961 175.992 174.900 0.218 0.000 1.122 59 G CA 0.157 45.220 45.100 -0.061 0.000 0.769 59 G HN 0.633 nan 8.290 nan 0.000 0.549 60 F N 0.137 120.176 119.950 0.148 0.000 2.811 60 F HA 0.103 4.630 4.527 0.000 0.000 0.301 60 F C 2.413 178.413 175.800 0.334 0.000 1.151 60 F CA -0.527 57.581 58.000 0.181 0.000 1.412 60 F CB 0.160 39.125 39.000 -0.058 0.000 1.113 60 F HN 0.041 nan 8.300 nan 0.000 0.579 61 M N -0.063 119.847 119.600 0.516 0.000 2.202 61 M HA -0.206 4.274 4.480 0.000 0.000 0.262 61 M C 2.205 178.662 176.300 0.262 0.000 1.063 61 M CA 1.621 57.101 55.300 0.299 0.000 1.097 61 M CB -1.387 31.294 32.600 0.135 0.000 1.382 61 M HN 0.323 nan 8.290 nan 0.000 0.413 62 H N -0.939 118.198 119.070 0.111 0.000 2.548 62 H HA 0.241 4.798 4.556 0.000 0.000 0.265 62 H C 0.589 175.952 175.328 0.059 0.000 0.969 62 H CA -0.095 55.992 56.048 0.065 0.000 1.155 62 H CB -0.449 29.343 29.762 0.051 0.000 1.394 62 H HN 0.219 nan 8.280 nan 0.000 0.570 63 R N 0.870 121.256 120.500 -0.190 0.000 2.801 63 R HA 0.037 4.378 4.340 0.000 0.000 0.273 63 R C 1.509 177.746 176.300 -0.106 0.000 1.080 63 R CA 0.623 56.571 56.100 -0.254 0.000 1.197 63 R CB 0.482 30.650 30.300 -0.221 0.000 1.109 63 R HN 0.412 nan 8.270 nan 0.000 0.535 64 S N -0.070 115.568 115.700 -0.104 0.000 2.470 64 S HA -0.044 4.426 4.470 0.000 0.000 0.225 64 S C 0.111 174.702 174.600 -0.015 0.000 1.006 64 S CA 0.232 58.403 58.200 -0.049 0.000 0.934 64 S CB 0.087 63.257 63.200 -0.049 0.000 0.778 64 S HN 0.501 nan 8.310 nan 0.000 0.517 65 E N 0.927 121.118 120.200 -0.014 0.000 2.338 65 E HA 0.378 4.728 4.350 0.000 0.000 0.272 65 E C 0.534 177.154 176.600 0.033 0.000 1.029 65 E CA -0.073 56.369 56.400 0.069 0.000 0.872 65 E CB 0.760 30.532 29.700 0.120 0.000 1.015 65 E HN 0.305 nan 8.360 nan 0.000 0.417 66 I N 1.922 122.474 120.570 -0.031 0.000 3.059 66 I HA -0.058 4.112 4.170 0.000 0.000 0.270 66 I C -0.105 175.683 176.117 -0.547 0.000 1.238 66 I CA 0.532 61.659 61.300 -0.290 0.000 1.478 66 I CB 0.076 37.819 38.000 -0.427 0.000 1.097 66 I HN 0.464 nan 8.210 nan 0.000 0.455 67 Y N -0.912 119.218 120.300 -0.283 0.000 2.630 67 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 67 Y C -0.191 175.389 175.900 -0.533 0.000 1.051 67 Y CA -1.167 56.612 58.100 -0.534 0.000 1.121 67 Y CB 1.476 39.211 38.460 -1.209 0.000 1.299 67 Y HN -0.483 nan 8.280 nan 0.000 0.498 68 V N 0.643 120.393 119.914 -0.273 0.000 2.569 68 V HA 0.199 4.319 4.120 0.000 0.000 0.301 68 V C -1.128 174.911 176.094 -0.092 0.000 1.044 68 V CA -1.404 60.743 62.300 -0.256 0.000 0.874 68 V CB 1.164 32.768 31.823 -0.366 0.000 1.002 68 V HN 0.738 nan 8.190 nan 0.000 0.424 69 W N 5.641 126.979 121.300 0.064 0.000 2.223 69 W HA 0.473 5.133 4.660 0.000 0.000 0.334 69 W C 0.389 176.914 176.519 0.011 0.000 1.334 69 W CA -0.244 57.140 57.345 0.065 0.000 1.246 69 W CB 0.579 30.073 29.460 0.056 0.000 1.184 69 W HN 0.568 nan 8.180 nan 0.000 0.563 70 I N -0.193 120.573 120.570 0.327 0.000 3.002 70 I HA 0.681 4.851 4.170 0.000 0.000 0.310 70 I C 0.879 177.089 176.117 0.155 0.000 1.087 70 I CA -1.279 60.074 61.300 0.088 0.000 1.017 70 I CB 1.830 39.724 38.000 -0.177 0.000 1.226 70 I HN 0.521 nan 8.210 nan 0.000 0.443 71 G N 2.839 111.682 108.800 0.073 0.000 3.186 71 G HA2 0.210 4.170 3.960 0.000 0.000 0.214 71 G HA3 0.210 4.170 3.960 0.000 0.000 0.214 71 G C -0.126 174.918 174.900 0.239 0.000 1.222 71 G CA 0.072 45.284 45.100 0.187 0.000 0.921 71 G HN 0.407 nan 8.290 nan 0.000 0.504 72 L N 1.030 122.316 121.223 0.105 0.000 2.289 72 L HA 0.764 5.105 4.340 0.000 0.000 0.285 72 L C 0.210 176.973 176.870 -0.178 0.000 1.049 72 L CA -0.849 53.958 54.840 -0.055 0.000 0.804 72 L CB 0.907 42.855 42.059 -0.184 0.000 1.195 72 L HN 0.481 nan 8.230 nan 0.000 0.428 73 R N 1.923 122.266 120.500 -0.261 0.000 2.728 73 R HA 0.426 4.766 4.340 0.000 0.000 0.274 73 R C -1.760 174.367 176.300 -0.288 0.000 1.032 73 R CA -0.902 54.937 56.100 -0.435 0.000 0.866 73 R CB 0.815 30.530 30.300 -0.975 0.000 1.263 73 R HN 0.452 nan 8.270 nan 0.000 0.475 74 D N 0.877 121.119 120.400 -0.263 0.000 2.317 74 D HA 0.234 4.875 4.640 0.000 0.000 0.234 74 D C 0.045 176.234 176.300 -0.184 0.000 1.112 74 D CA -0.492 53.406 54.000 -0.171 0.000 0.840 74 D CB 1.274 41.996 40.800 -0.130 0.000 1.078 74 D HN 0.594 nan 8.370 nan 0.000 0.486 75 R N 2.485 122.901 120.500 -0.139 0.000 2.323 75 R HA 0.016 4.357 4.340 0.000 0.000 0.198 75 R C 1.048 177.306 176.300 -0.069 0.000 0.988 75 R CA -0.019 56.016 56.100 -0.109 0.000 1.041 75 R CB 0.001 30.259 30.300 -0.070 0.000 0.926 75 R HN 0.400 nan 8.270 nan 0.000 0.476 76 R N 1.255 121.716 120.500 -0.066 0.000 2.827 76 R HA -0.001 4.339 4.340 0.000 0.000 0.269 76 R C 0.255 176.532 176.300 -0.038 0.000 1.048 76 R CA -0.164 55.910 56.100 -0.044 0.000 1.173 76 R CB 0.521 30.797 30.300 -0.040 0.000 1.070 76 R HN -0.083 nan 8.270 nan 0.000 0.498 77 E N 1.168 121.353 120.200 -0.024 0.000 2.158 77 E HA -0.061 4.289 4.350 0.000 0.000 0.191 77 E C -0.136 176.457 176.600 -0.012 0.000 0.982 77 E CA 0.945 57.334 56.400 -0.018 0.000 0.823 77 E CB -0.051 29.642 29.700 -0.011 0.000 0.766 77 E HN 0.580 nan 8.360 nan 0.000 0.468 78 E N 0.853 121.047 120.200 -0.010 0.000 2.422 78 E HA -0.035 4.315 4.350 0.000 0.000 0.260 78 E C 0.800 177.396 176.600 -0.005 0.000 1.108 78 E CA 0.304 56.704 56.400 0.001 0.000 0.943 78 E CB 0.348 30.047 29.700 -0.001 0.000 0.961 78 E HN 0.039 nan 8.360 nan 0.000 0.443 79 Q N 0.515 120.333 119.800 0.029 0.000 2.403 79 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 79 Q C -0.073 175.882 176.000 -0.075 0.000 0.932 79 Q CA 0.197 56.005 55.803 0.008 0.000 0.945 79 Q CB 0.321 29.140 28.738 0.134 0.000 1.045 79 Q HN 0.386 nan 8.270 nan 0.000 0.511 80 Q N -1.817 117.966 119.800 -0.028 0.000 2.590 80 Q HA 0.201 4.541 4.340 0.000 0.000 0.295 80 Q C -0.049 175.919 176.000 -0.054 0.000 0.973 80 Q CA -0.596 55.164 55.803 -0.071 0.000 0.768 80 Q CB 0.653 29.395 28.738 0.006 0.000 1.479 80 Q HN 0.048 nan 8.270 nan 0.000 0.419 81 C N -0.467 118.794 119.300 -0.064 0.000 2.518 81 C HA 0.191 4.651 4.460 0.000 0.000 0.283 81 C C 1.063 176.028 174.990 -0.042 0.000 1.351 81 C CA 0.058 59.046 59.018 -0.050 0.000 1.745 81 C CB -0.541 27.169 27.740 -0.050 0.000 2.107 81 C HN 0.800 nan 8.230 nan 0.000 0.502 82 N N 2.685 121.357 118.700 -0.047 0.000 2.411 82 N HA 0.014 4.754 4.740 0.000 0.000 0.265 82 N C -1.175 174.295 175.510 -0.066 0.000 1.266 82 N CA -0.789 52.230 53.050 -0.052 0.000 0.889 82 N CB 0.922 39.371 38.487 -0.063 0.000 1.069 82 N HN 0.343 nan 8.380 nan 0.000 0.476 83 P HA 0.023 nan 4.420 nan 0.000 0.231 83 P C -0.736 176.540 177.300 -0.040 0.000 1.168 83 P CA 0.959 64.038 63.100 -0.034 0.000 0.779 83 P CB 0.631 32.327 31.700 -0.008 0.000 0.844 84 E N -1.670 118.499 120.200 -0.052 0.000 2.408 84 E HA 0.306 4.657 4.350 0.000 0.000 0.275 84 E C -0.952 175.625 176.600 -0.038 0.000 0.935 84 E CA -0.859 55.534 56.400 -0.012 0.000 0.775 84 E CB 0.762 30.502 29.700 0.066 0.000 1.277 84 E HN -0.093 nan 8.360 nan 0.000 0.455 85 W N 1.831 123.153 121.300 0.036 0.000 2.030 85 W HA 0.046 4.706 4.660 -0.000 0.000 0.360 85 W C 1.883 178.420 176.519 0.030 0.000 1.370 85 W CA -0.141 57.225 57.345 0.034 0.000 1.433 85 W CB 0.187 29.663 29.460 0.026 0.000 1.204 85 W HN 0.637 nan 8.180 nan 0.000 0.649 86 N N 0.685 119.585 118.700 0.332 0.000 2.205 86 N HA -0.240 4.500 4.740 0.000 0.000 0.186 86 N C 0.694 176.291 175.510 0.144 0.000 1.015 86 N CA 2.064 55.225 53.050 0.186 0.000 0.862 86 N CB -1.156 37.427 38.487 0.160 0.000 0.986 86 N HN 0.555 nan 8.380 nan 0.000 0.429 87 D N -1.963 118.530 120.400 0.155 0.000 2.336 87 D HA 0.189 4.829 4.640 0.000 0.000 0.229 87 D C 1.272 177.630 176.300 0.098 0.000 1.061 87 D CA 0.484 54.540 54.000 0.092 0.000 0.875 87 D CB -0.421 40.404 40.800 0.043 0.000 0.904 87 D HN 0.443 nan 8.370 nan 0.000 0.525 88 G N 0.072 108.952 108.800 0.133 0.000 2.225 88 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 88 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 88 G C 0.491 175.470 174.900 0.132 0.000 0.988 88 G CA 0.412 45.579 45.100 0.112 0.000 0.625 88 G HN 0.868 nan 8.290 nan 0.000 0.527 89 S N 0.770 116.575 115.700 0.175 0.000 2.585 89 S HA 0.592 5.062 4.470 0.000 0.000 0.273 89 S C 0.412 175.179 174.600 0.278 0.000 1.339 89 S CA -0.334 57.979 58.200 0.189 0.000 1.028 89 S CB 1.531 64.819 63.200 0.146 0.000 0.906 89 S HN 0.328 nan 8.310 nan 0.000 0.528 90 K N 1.671 122.194 120.400 0.204 0.000 2.401 90 K HA 0.284 4.604 4.320 0.000 0.000 0.278 90 K C -0.040 176.711 176.600 0.251 0.000 1.018 90 K CA -0.003 56.386 56.287 0.170 0.000 0.981 90 K CB 0.255 32.821 32.500 0.111 0.000 0.933 90 K HN 0.657 nan 8.250 nan 0.000 0.477 91 I N 4.744 125.368 120.570 0.089 0.000 2.352 91 I HA 0.078 4.248 4.170 0.000 0.000 0.290 91 I C 1.229 177.402 176.117 0.094 0.000 1.036 91 I CA 0.074 61.382 61.300 0.013 0.000 1.336 91 I CB 0.399 38.192 38.000 -0.344 0.000 1.407 91 I HN 0.517 nan 8.210 nan 0.000 0.497 92 I N 4.834 125.521 120.570 0.195 0.000 3.620 92 I HA 0.041 4.211 4.170 0.000 0.000 0.255 92 I C 0.048 176.261 176.117 0.160 0.000 1.124 92 I CA -0.307 61.082 61.300 0.149 0.000 1.526 92 I CB 0.049 38.145 38.000 0.159 0.000 1.681 92 I HN 0.350 nan 8.210 nan 0.000 0.420 93 Y N 4.878 125.250 120.300 0.119 0.000 2.442 93 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 93 Y C -0.287 175.659 175.900 0.077 0.000 1.129 93 Y CA -0.634 57.517 58.100 0.085 0.000 1.365 93 Y CB 0.620 39.126 38.460 0.076 0.000 1.233 93 Y HN -0.032 nan 8.280 nan 0.000 0.529 94 V N 2.850 122.325 119.914 -0.732 0.000 3.114 94 V HA 0.556 4.676 4.120 0.000 0.000 0.308 94 V C -1.218 174.342 176.094 -0.889 0.000 1.168 94 V CA -1.027 60.853 62.300 -0.699 0.000 1.015 94 V CB 2.165 33.721 31.823 -0.444 0.000 1.050 94 V HN 0.782 nan 8.190 nan 0.000 0.433 95 N N 1.503 119.751 118.700 -0.752 0.000 2.664 95 N HA 0.330 5.070 4.740 0.000 0.000 0.287 95 N C -1.231 174.108 175.510 -0.286 0.000 1.869 95 N CA -0.464 52.326 53.050 -0.433 0.000 0.832 95 N CB 0.299 38.635 38.487 -0.252 0.000 1.293 95 N HN 0.847 nan 8.380 nan 0.000 0.498 96 W N 1.833 123.091 121.300 -0.071 0.000 2.210 96 W HA 0.237 4.897 4.660 0.000 0.000 0.330 96 W C 1.211 177.723 176.519 -0.013 0.000 1.334 96 W CA -0.648 56.678 57.345 -0.032 0.000 1.227 96 W CB 0.682 30.120 29.460 -0.038 0.000 1.178 96 W HN 0.049 nan 8.180 nan 0.000 0.560 97 K N 3.910 124.480 120.400 0.282 0.000 2.380 97 K HA -0.060 4.260 4.320 0.000 0.000 0.267 97 K C 0.681 177.374 176.600 0.155 0.000 0.990 97 K CA -0.526 55.861 56.287 0.167 0.000 0.946 97 K CB 0.593 33.179 32.500 0.142 0.000 0.937 97 K HN 0.486 nan 8.250 nan 0.000 0.491 98 E N 2.674 122.938 120.200 0.106 0.000 2.558 98 E HA -0.021 4.329 4.350 0.000 0.000 0.255 98 E C 0.602 177.249 176.600 0.078 0.000 0.968 98 E CA 0.893 57.345 56.400 0.086 0.000 0.939 98 E CB 0.257 29.996 29.700 0.066 0.000 0.921 98 E HN 0.876 nan 8.360 nan 0.000 0.477 99 G N 3.579 112.418 108.800 0.065 0.000 2.213 99 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 99 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 99 G C 0.646 175.554 174.900 0.014 0.000 0.991 99 G CA 0.174 45.304 45.100 0.049 0.000 0.629 99 G HN 0.492 nan 8.290 nan 0.000 0.517 100 E N 0.354 120.559 120.200 0.008 0.000 2.474 100 E HA 0.179 4.529 4.350 0.000 0.000 0.194 100 E C 1.045 177.418 176.600 -0.379 0.000 1.041 100 E CA 0.684 57.032 56.400 -0.085 0.000 0.874 100 E CB 0.563 30.320 29.700 0.094 0.000 0.914 100 E HN 0.414 nan 8.360 nan 0.000 0.498 101 S N 1.187 116.695 115.700 -0.321 0.000 2.430 101 S HA 0.251 4.721 4.470 0.000 0.000 0.289 101 S C -0.284 174.162 174.600 -0.257 0.000 1.143 101 S CA -0.463 57.461 58.200 -0.460 0.000 1.067 101 S CB 0.139 63.174 63.200 -0.274 0.000 0.964 101 S HN -0.103 nan 8.310 nan 0.000 0.485 102 K N 5.246 125.481 120.400 -0.276 0.000 2.592 102 K HA 0.337 4.658 4.320 0.000 0.000 0.212 102 K C -0.125 176.376 176.600 -0.165 0.000 1.013 102 K CA -0.361 55.827 56.287 -0.166 0.000 1.034 102 K CB 0.955 33.369 32.500 -0.144 0.000 1.292 102 K HN 0.536 nan 8.250 nan 0.000 0.521 103 M N 0.727 120.224 119.600 -0.173 0.000 2.356 103 M HA 0.165 4.645 4.480 0.000 0.000 0.262 103 M C -0.123 175.997 176.300 -0.300 0.000 1.097 103 M CA -0.071 55.104 55.300 -0.209 0.000 0.991 103 M CB -0.262 32.216 32.600 -0.203 0.000 1.450 103 M HN 0.389 nan 8.290 nan 0.000 0.495 104 c N 0.637 119.070 118.600 -0.279 0.000 2.667 104 c HA 0.648 5.218 4.570 0.000 0.000 0.323 104 c C 0.157 174.222 174.090 -0.040 0.000 1.214 104 c CA -0.761 55.333 56.329 -0.392 0.000 1.721 104 c CB 2.555 44.638 42.510 -0.711 0.000 2.275 104 c HN 0.408 nan 8.230 nan 0.000 0.491 105 Q N 0.258 120.082 119.800 0.040 0.000 2.387 105 Q HA 0.724 5.064 4.340 0.000 0.000 0.273 105 Q C -0.430 175.712 176.000 0.237 0.000 1.089 105 Q CA -0.402 55.469 55.803 0.114 0.000 0.824 105 Q CB 2.675 31.430 28.738 0.027 0.000 1.367 105 Q HN 0.967 nan 8.270 nan 0.000 0.443 106 G N 0.527 109.374 108.800 0.079 0.000 2.690 106 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 106 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 106 G C -1.146 173.797 174.900 0.072 0.000 1.403 106 G CA -0.851 44.269 45.100 0.032 0.000 0.864 106 G HN 0.402 nan 8.290 nan 0.000 0.480 107 L N 1.132 122.402 121.223 0.078 0.000 2.426 107 L HA 0.378 4.718 4.340 0.000 0.000 0.271 107 L C 1.057 178.061 176.870 0.224 0.000 1.169 107 L CA -0.449 54.512 54.840 0.201 0.000 0.836 107 L CB 0.964 43.122 42.059 0.165 0.000 1.112 107 L HN 0.655 nan 8.230 nan 0.000 0.465 108 T N -1.338 113.210 114.554 -0.009 0.000 2.767 108 T HA 0.198 4.548 4.350 0.000 0.000 0.288 108 T C 0.697 175.001 174.700 -0.659 0.000 0.963 108 T CA -0.913 60.862 62.100 -0.541 0.000 1.019 108 T CB 1.762 69.772 68.868 -1.430 0.000 0.923 108 T HN 0.692 nan 8.240 nan 0.000 0.468 109 K N 1.889 121.884 120.400 -0.674 0.000 2.097 109 K HA -0.113 4.207 4.320 0.000 0.000 0.206 109 K C 1.630 177.900 176.600 -0.550 0.000 1.049 109 K CA 1.706 57.420 56.287 -0.956 0.000 0.933 109 K CB -0.251 31.929 32.500 -0.532 0.000 0.717 109 K HN 0.930 nan 8.250 nan 0.000 0.442 110 W N 0.840 121.955 121.300 -0.307 0.000 2.611 110 W HA -0.054 4.606 4.660 0.000 0.000 0.251 110 W C 0.952 177.386 176.519 -0.142 0.000 1.265 110 W CA 1.052 58.280 57.345 -0.196 0.000 1.295 110 W CB -0.692 28.688 29.460 -0.133 0.000 1.129 110 W HN 0.004 nan 8.180 nan 0.000 0.630 111 T N -2.745 111.561 114.554 -0.414 0.000 3.215 111 T HA 0.188 4.538 4.350 0.000 0.000 0.271 111 T C 0.569 175.208 174.700 -0.101 0.000 1.012 111 T CA -0.125 61.846 62.100 -0.216 0.000 0.899 111 T CB -0.988 67.724 68.868 -0.259 0.000 1.089 111 T HN 0.217 nan 8.240 nan 0.000 0.552 112 N N 1.432 119.982 118.700 -0.249 0.000 2.725 112 N HA -0.207 4.534 4.740 0.000 0.000 0.249 112 N C -0.193 175.198 175.510 -0.197 0.000 1.103 112 N CA 1.027 53.932 53.050 -0.241 0.000 0.707 112 N CB -2.249 36.260 38.487 0.037 0.000 1.043 112 N HN 0.777 nan 8.380 nan 0.000 0.553 113 F N -2.864 116.999 119.950 -0.145 0.000 3.043 113 F HA -0.302 4.225 4.527 0.000 0.000 0.290 113 F C 1.420 177.084 175.800 -0.227 0.000 0.844 113 F CA 0.592 58.480 58.000 -0.187 0.000 1.184 113 F CB -1.591 37.302 39.000 -0.178 0.000 1.246 113 F HN 0.422 nan 8.300 nan 0.000 0.536 114 H N -0.873 118.224 119.070 0.044 0.000 2.439 114 H HA 0.122 4.678 4.556 0.000 0.000 0.299 114 H C 1.024 176.354 175.328 0.003 0.000 1.033 114 H CA 1.036 57.103 56.048 0.032 0.000 1.348 114 H CB 0.343 30.082 29.762 -0.038 0.000 1.449 114 H HN 0.218 nan 8.280 nan 0.000 0.544 115 D N -0.192 120.227 120.400 0.030 0.000 2.387 115 D HA 0.088 4.728 4.640 0.000 0.000 0.255 115 D C 0.077 176.439 176.300 0.104 0.000 1.081 115 D CA -0.213 53.712 54.000 -0.125 0.000 0.994 115 D CB 1.288 41.996 40.800 -0.152 0.000 1.127 115 D HN 0.107 nan 8.370 nan 0.000 0.513 116 W N 0.113 121.395 121.300 -0.030 0.000 2.719 116 W HA 0.455 5.115 4.660 0.000 0.000 0.352 116 W C 0.044 176.564 176.519 0.002 0.000 1.085 116 W CA -0.714 56.623 57.345 -0.014 0.000 1.187 116 W CB 0.078 29.549 29.460 0.020 0.000 1.417 116 W HN 0.184 nan 8.180 nan 0.000 0.557 117 N N 1.519 120.367 118.700 0.248 0.000 2.277 117 N HA 0.197 4.937 4.740 0.000 0.000 0.286 117 N C -1.106 174.437 175.510 0.055 0.000 1.140 117 N CA -0.500 52.648 53.050 0.162 0.000 0.799 117 N CB 1.312 39.938 38.487 0.231 0.000 1.596 117 N HN 0.373 nan 8.380 nan 0.000 0.473 118 N N 3.151 121.872 118.700 0.036 0.000 2.458 118 N HA 0.317 5.057 4.740 0.000 0.000 0.270 118 N C -0.146 175.314 175.510 -0.083 0.000 1.102 118 N CA -0.168 52.870 53.050 -0.019 0.000 0.967 118 N CB 0.901 39.372 38.487 -0.027 0.000 1.078 118 N HN 0.626 nan 8.380 nan 0.000 0.471 119 I N -2.096 118.420 120.570 -0.091 0.000 3.457 119 I HA 0.506 4.676 4.170 0.000 0.000 0.307 119 I C -0.354 175.792 176.117 0.048 0.000 1.138 119 I CA -1.362 59.867 61.300 -0.118 0.000 0.974 119 I CB 1.374 39.112 38.000 -0.436 0.000 1.324 119 I HN 0.222 nan 8.210 nan 0.000 0.485 120 N N 1.390 120.150 118.700 0.099 0.000 2.427 120 N HA 0.113 4.853 4.740 0.000 0.000 0.269 120 N C 0.627 176.339 175.510 0.336 0.000 1.235 120 N CA -0.150 52.989 53.050 0.148 0.000 0.934 120 N CB 0.479 39.037 38.487 0.118 0.000 1.121 120 N HN 0.741 nan 8.380 nan 0.000 0.480 121 c N 2.392 121.085 118.600 0.154 0.000 2.403 121 c HA -0.061 4.509 4.570 0.000 0.000 0.282 121 c C 2.010 176.187 174.090 0.146 0.000 1.297 121 c CA 0.367 56.683 56.329 -0.021 0.000 1.785 121 c CB -0.674 41.636 42.510 -0.334 0.000 1.963 121 c HN 0.724 nan 8.230 nan 0.000 0.507 122 E N 0.805 121.135 120.200 0.216 0.000 2.427 122 E HA 0.013 4.363 4.350 0.000 0.000 0.196 122 E C 0.168 176.879 176.600 0.185 0.000 1.028 122 E CA 0.596 57.124 56.400 0.214 0.000 0.864 122 E CB -0.343 29.451 29.700 0.157 0.000 0.813 122 E HN 0.667 nan 8.360 nan 0.000 0.514 123 D N 0.569 121.098 120.400 0.215 0.000 2.362 123 D HA 0.137 4.777 4.640 0.000 0.000 0.242 123 D C 0.352 176.592 176.300 -0.100 0.000 1.132 123 D CA -0.001 53.982 54.000 -0.027 0.000 0.907 123 D CB 1.099 41.796 40.800 -0.171 0.000 1.195 123 D HN -0.043 nan 8.370 nan 0.000 0.429 124 L N 2.253 123.263 121.223 -0.356 0.000 2.275 124 L HA 0.362 4.702 4.340 0.000 0.000 0.288 124 L C -0.766 175.759 176.870 -0.576 0.000 1.046 124 L CA -0.558 54.142 54.840 -0.233 0.000 0.805 124 L CB 0.186 42.176 42.059 -0.116 0.000 1.193 124 L HN 0.257 nan 8.230 nan 0.000 0.426 125 Y N 2.777 123.060 120.300 -0.029 0.000 2.588 125 Y HA 0.488 5.038 4.550 0.000 0.000 0.343 125 Y C -2.333 173.525 175.900 -0.069 0.000 1.065 125 Y CA -2.493 55.458 58.100 -0.248 0.000 1.038 125 Y CB 1.774 39.798 38.460 -0.726 0.000 1.297 125 Y HN 0.394 nan 8.280 nan 0.000 0.467 126 P HA 0.299 nan 4.420 nan 0.000 0.273 126 P C -1.019 176.359 177.300 0.131 0.000 1.250 126 P CA 0.204 63.205 63.100 -0.166 0.000 0.793 126 P CB 1.078 32.285 31.700 -0.822 0.000 1.011 127 F N -2.696 117.257 119.950 0.006 0.000 2.923 127 F HA 0.721 5.248 4.527 0.001 0.000 0.323 127 F C -1.756 174.091 175.800 0.080 0.000 1.189 127 F CA -1.321 56.734 58.000 0.091 0.000 0.930 127 F CB 0.721 39.827 39.000 0.176 0.000 1.414 127 F HN 0.009 nan 8.300 nan 0.000 0.496 128 V N 0.992 121.080 119.914 0.290 0.000 2.638 128 V HA 0.484 4.604 4.120 0.000 0.000 0.306 128 V C -0.793 175.459 176.094 0.263 0.000 1.052 128 V CA -0.757 61.630 62.300 0.145 0.000 0.885 128 V CB 1.450 33.321 31.823 0.080 0.000 0.999 128 V HN 1.074 nan 8.190 nan 0.000 0.424 129 c N 4.208 122.940 118.600 0.220 0.000 2.365 129 c HA 0.814 5.384 4.570 0.000 0.000 0.349 129 c C 0.077 174.348 174.090 0.301 0.000 1.191 129 c CA -0.683 55.830 56.329 0.306 0.000 2.114 129 c CB 1.266 44.019 42.510 0.406 0.000 2.367 129 c HN 0.973 nan 8.230 nan 0.000 0.530 130 K N 1.574 122.149 120.400 0.292 0.000 2.527 130 K HA 0.759 5.079 4.320 0.000 0.000 0.260 130 K C -1.564 175.176 176.600 0.233 0.000 0.937 130 K CA -0.355 55.971 56.287 0.065 0.000 0.826 130 K CB 1.788 34.170 32.500 -0.196 0.000 1.359 130 K HN 0.788 nan 8.250 nan 0.000 0.434 131 F N -1.254 118.706 119.950 0.017 0.000 2.719 131 F HA 0.436 4.963 4.527 0.000 0.000 0.309 131 F C -1.395 174.383 175.800 -0.037 0.000 1.138 131 F CA -1.015 56.986 58.000 0.001 0.000 0.943 131 F CB 1.318 40.250 39.000 -0.113 0.000 1.304 131 F HN 0.243 nan 8.300 nan 0.000 0.445 132 S N 1.998 117.795 115.700 0.160 0.000 2.481 132 S HA 0.600 5.070 4.470 0.000 0.000 0.276 132 S C 0.251 174.842 174.600 -0.016 0.000 1.247 132 S CA -0.195 57.892 58.200 -0.187 0.000 1.053 132 S CB 0.796 63.901 63.200 -0.158 0.000 0.925 132 S HN 0.931 nan 8.310 nan 0.000 0.491 133 A N 3.405 126.108 122.820 -0.194 0.000 2.445 133 A HA 0.586 4.906 4.320 0.000 0.000 0.242 133 A C 0.227 177.797 177.584 -0.023 0.000 1.075 133 A CA -0.342 51.655 52.037 -0.067 0.000 0.777 133 A CB 0.397 19.329 19.000 -0.113 0.000 1.013 133 A HN 0.730 nan 8.150 nan 0.000 0.493 134 V N 0.000 119.925 119.914 0.019 0.000 2.409 134 V HA 0.000 4.120 4.120 0.000 0.000 0.244 134 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 134 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556