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 3eak_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGGSEY SYSTFSLGWF RQAPGQGLEA DATA SEQUENCE VAAIASMGGL TYYADSVKGR FTISRDNSKN TLYLQMNSLR AEDTAVYYcA DATA SEQUENCE AVRGYFMRLP SSHNFRYWGQ GTLVTVS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.941 176.000 -0.098 0.000 1.003 1 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 1 Q CB 0.000 28.835 28.738 0.162 0.000 1.108 2 V N 2.339 121.997 119.914 -0.427 0.000 2.439 2 V HA 0.602 4.722 4.120 -0.000 0.000 0.282 2 V C -0.414 175.485 176.094 -0.324 0.000 1.039 2 V CA -0.496 61.438 62.300 -0.609 0.000 0.913 2 V CB 1.648 32.688 31.823 -1.306 0.000 0.983 2 V HN 0.100 nan 8.190 nan 0.000 0.460 3 Q N 3.652 123.330 119.800 -0.203 0.000 2.293 3 Q HA 0.680 5.020 4.340 -0.000 0.000 0.261 3 Q C -1.356 174.581 176.000 -0.104 0.000 0.960 3 Q CA -0.145 55.603 55.803 -0.093 0.000 0.882 3 Q CB 1.644 30.347 28.738 -0.059 0.000 1.275 3 Q HN 0.693 nan 8.270 nan 0.000 0.445 4 L N 3.277 124.470 121.223 -0.050 0.000 2.362 4 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 4 L C -1.078 175.783 176.870 -0.015 0.000 0.998 4 L CA -1.138 53.666 54.840 -0.060 0.000 0.820 4 L CB 2.007 44.025 42.059 -0.068 0.000 1.270 4 L HN 0.327 nan 8.230 nan 0.000 0.415 5 V N 2.090 121.987 119.914 -0.027 0.000 2.482 5 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 5 V C -0.407 175.702 176.094 0.025 0.000 1.026 5 V CA -0.762 61.543 62.300 0.008 0.000 0.856 5 V CB 1.809 33.633 31.823 0.002 0.000 1.001 5 V HN 0.678 nan 8.190 nan 0.000 0.424 6 E N 2.535 122.775 120.200 0.067 0.000 2.349 6 E HA 0.751 5.101 4.350 -0.000 0.000 0.262 6 E C 0.065 176.728 176.600 0.105 0.000 1.088 6 E CA -0.180 56.303 56.400 0.138 0.000 0.899 6 E CB 1.379 31.208 29.700 0.215 0.000 1.044 6 E HN 0.881 nan 8.360 nan 0.000 0.420 7 S N -0.782 114.991 115.700 0.122 0.000 2.587 7 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 7 S C 0.494 175.123 174.600 0.048 0.000 1.154 7 S CA -0.426 57.814 58.200 0.067 0.000 0.824 7 S CB 1.462 64.693 63.200 0.053 0.000 1.118 7 S HN 1.004 nan 8.310 nan 0.000 0.462 8 G N -0.107 108.698 108.800 0.008 0.000 2.213 8 G HA2 0.041 4.001 3.960 -0.000 0.000 0.226 8 G HA3 0.041 4.001 3.960 -0.000 0.000 0.226 8 G C 0.709 175.564 174.900 -0.075 0.000 0.992 8 G CA 0.096 45.177 45.100 -0.032 0.000 0.632 8 G HN 1.703 nan 8.290 nan 0.000 0.511 9 G N 0.169 108.931 108.800 -0.062 0.000 2.491 9 G HA2 0.671 4.630 3.960 -0.000 0.000 0.238 9 G HA3 0.671 4.630 3.960 -0.000 0.000 0.238 9 G C 0.555 175.419 174.900 -0.059 0.000 1.277 9 G CA 0.979 46.031 45.100 -0.080 0.000 0.851 9 G HN 1.624 nan 8.290 nan 0.000 0.573 10 G N -0.241 108.519 108.800 -0.066 0.000 2.340 10 G HA2 0.487 4.446 3.960 -0.000 0.000 0.299 10 G HA3 0.487 4.446 3.960 -0.000 0.000 0.299 10 G C -1.639 173.237 174.900 -0.041 0.000 1.291 10 G CA -0.836 44.237 45.100 -0.045 0.000 0.841 10 G HN 1.000 nan 8.290 nan 0.000 0.500 11 L N 0.505 121.710 121.223 -0.029 0.000 2.305 11 L HA 0.767 5.107 4.340 -0.000 0.000 0.281 11 L C -0.392 176.460 176.870 -0.031 0.000 1.085 11 L CA -0.310 54.517 54.840 -0.021 0.000 0.813 11 L CB 1.298 43.350 42.059 -0.012 0.000 1.157 11 L HN 0.429 nan 8.230 nan 0.000 0.436 12 V N 4.524 124.421 119.914 -0.028 0.000 2.808 12 V HA 0.373 4.493 4.120 -0.000 0.000 0.308 12 V C -0.502 175.582 176.094 -0.016 0.000 1.099 12 V CA -0.866 61.414 62.300 -0.032 0.000 0.920 12 V CB 1.910 33.701 31.823 -0.054 0.000 1.014 12 V HN 0.758 nan 8.190 nan 0.000 0.425 13 Q N 5.142 124.933 119.800 -0.015 0.000 2.352 13 Q HA 0.259 4.599 4.340 -0.000 0.000 0.260 13 Q C -2.278 173.722 176.000 -0.001 0.000 0.976 13 Q CA -1.478 54.322 55.803 -0.006 0.000 0.881 13 Q CB 0.748 29.482 28.738 -0.008 0.000 1.235 13 Q HN 0.463 nan 8.270 nan 0.000 0.419 14 P HA -0.133 nan 4.420 nan 0.000 0.264 14 P C 0.478 177.784 177.300 0.010 0.000 1.183 14 P CA 1.046 64.155 63.100 0.014 0.000 0.763 14 P CB 0.611 32.321 31.700 0.016 0.000 0.807 15 G N 1.587 110.397 108.800 0.016 0.000 2.217 15 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 15 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 15 G C 0.557 175.459 174.900 0.003 0.000 0.990 15 G CA 0.015 45.122 45.100 0.012 0.000 0.627 15 G HN 0.892 nan 8.290 nan 0.000 0.522 16 G N -0.373 108.424 108.800 -0.004 0.000 2.553 16 G HA2 0.606 4.566 3.960 -0.000 0.000 0.278 16 G HA3 0.606 4.566 3.960 -0.000 0.000 0.278 16 G C 0.095 174.975 174.900 -0.033 0.000 1.349 16 G CA 0.800 45.888 45.100 -0.020 0.000 1.037 16 G HN 1.009 nan 8.290 nan 0.000 0.508 17 S N -1.718 113.947 115.700 -0.058 0.000 2.632 17 S HA 0.750 5.220 4.470 -0.000 0.000 0.289 17 S C -1.327 173.196 174.600 -0.129 0.000 1.115 17 S CA -0.401 57.744 58.200 -0.091 0.000 0.889 17 S CB 1.920 65.072 63.200 -0.080 0.000 1.116 17 S HN 0.738 nan 8.310 nan 0.000 0.486 18 L N 1.417 122.526 121.223 -0.190 0.000 2.643 18 L HA 0.539 4.879 4.340 -0.000 0.000 0.256 18 L C -1.414 175.292 176.870 -0.273 0.000 0.931 18 L CA -0.288 54.423 54.840 -0.215 0.000 0.895 18 L CB 1.813 43.727 42.059 -0.242 0.000 1.430 18 L HN 0.738 nan 8.230 nan 0.000 0.419 19 R N 4.472 124.840 120.500 -0.220 0.000 2.494 19 R HA 0.787 5.127 4.340 -0.000 0.000 0.305 19 R C -1.866 174.319 176.300 -0.191 0.000 0.959 19 R CA -0.653 55.319 56.100 -0.214 0.000 0.864 19 R CB 1.245 31.462 30.300 -0.139 0.000 1.159 19 R HN 0.779 nan 8.270 nan 0.000 0.446 20 L N 2.631 123.698 121.223 -0.260 0.000 2.334 20 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 20 L C 0.010 176.925 176.870 0.075 0.000 1.013 20 L CA -0.796 53.916 54.840 -0.214 0.000 0.816 20 L CB 2.092 43.797 42.059 -0.589 0.000 1.278 20 L HN 0.798 nan 8.230 nan 0.000 0.431 21 S N 0.222 116.064 115.700 0.238 0.000 2.634 21 S HA 0.697 5.167 4.470 -0.000 0.000 0.296 21 S C -0.985 173.809 174.600 0.323 0.000 1.104 21 S CA -0.803 57.575 58.200 0.297 0.000 0.920 21 S CB 2.105 65.433 63.200 0.212 0.000 1.111 21 S HN 0.747 nan 8.310 nan 0.000 0.493 22 c N 1.920 120.578 118.600 0.097 0.000 2.789 22 c HA 0.785 5.355 4.570 -0.000 0.000 0.367 22 c C -0.094 173.921 174.090 -0.126 0.000 1.062 22 c CA 0.050 56.361 56.329 -0.030 0.000 1.297 22 c CB -0.322 42.036 42.510 -0.253 0.000 1.794 22 c HN 1.266 nan 8.230 nan 0.000 0.474 23 A N 4.437 127.195 122.820 -0.103 0.000 2.301 23 A HA 0.872 5.191 4.320 -0.000 0.000 0.312 23 A C 0.187 177.689 177.584 -0.136 0.000 1.182 23 A CA 0.205 52.158 52.037 -0.141 0.000 0.826 23 A CB 0.856 19.792 19.000 -0.107 0.000 1.134 23 A HN 1.934 nan 8.150 nan 0.000 0.501 24 A N 1.946 124.660 122.820 -0.176 0.000 2.325 24 A HA 0.849 5.169 4.320 -0.000 0.000 0.333 24 A C 0.174 177.652 177.584 -0.177 0.000 1.155 24 A CA 0.104 52.041 52.037 -0.166 0.000 0.814 24 A CB 0.880 19.815 19.000 -0.108 0.000 1.206 24 A HN 2.063 nan 8.150 nan 0.000 0.482 25 S N 0.276 115.878 115.700 -0.163 0.000 2.579 25 S HA 0.907 5.377 4.470 -0.000 0.000 0.272 25 S C -0.082 174.434 174.600 -0.140 0.000 1.141 25 S CA -0.053 58.068 58.200 -0.132 0.000 0.843 25 S CB 1.095 64.237 63.200 -0.096 0.000 1.122 25 S HN 2.781 nan 8.310 nan 0.000 0.468 26 G N -0.068 108.672 108.800 -0.101 0.000 2.707 26 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 26 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 26 G C 0.792 175.650 174.900 -0.070 0.000 1.315 26 G CA 0.285 45.334 45.100 -0.085 0.000 0.832 26 G HN 2.554 nan 8.290 nan 0.000 0.573 27 G N -1.186 107.607 108.800 -0.012 0.000 2.258 27 G HA2 0.028 3.988 3.960 -0.000 0.000 0.274 27 G HA3 0.028 3.988 3.960 -0.000 0.000 0.274 27 G C 1.636 176.602 174.900 0.110 0.000 1.021 27 G CA 1.768 46.924 45.100 0.095 0.000 0.798 27 G HN 2.502 nan 8.290 nan 0.000 0.507 28 S N 0.004 115.718 115.700 0.022 0.000 2.537 28 S HA -0.071 4.399 4.470 -0.000 0.000 0.240 28 S C 1.866 176.453 174.600 -0.022 0.000 0.981 28 S CA 1.297 59.511 58.200 0.023 0.000 0.948 28 S CB -0.078 63.118 63.200 -0.007 0.000 0.759 28 S HN 0.825 nan 8.310 nan 0.000 0.531 29 E N 0.347 120.455 120.200 -0.153 0.000 2.478 29 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 29 E C -0.475 175.918 176.600 -0.345 0.000 1.046 29 E CA 0.250 56.466 56.400 -0.306 0.000 0.870 29 E CB -0.376 29.029 29.700 -0.492 0.000 0.818 29 E HN 0.780 nan 8.360 nan 0.000 0.527 30 Y N 0.670 121.041 120.300 0.119 0.000 2.468 30 Y HA 0.324 4.873 4.550 -0.000 0.000 0.342 30 Y C 0.391 176.414 175.900 0.205 0.000 1.021 30 Y CA -1.289 56.890 58.100 0.133 0.000 1.079 30 Y CB 1.944 40.481 38.460 0.130 0.000 1.226 30 Y HN -0.212 nan 8.280 nan 0.000 0.460 31 S N 1.651 117.547 115.700 0.326 0.000 2.549 31 S HA -0.049 4.421 4.470 -0.000 0.000 0.279 31 S C 0.631 175.478 174.600 0.411 0.000 1.321 31 S CA -0.559 57.810 58.200 0.282 0.000 1.054 31 S CB 0.278 63.586 63.200 0.180 0.000 0.899 31 S HN 0.728 nan 8.310 nan 0.000 0.497 32 Y N 3.742 124.191 120.300 0.249 0.000 2.241 32 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 32 Y C 2.489 178.569 175.900 0.300 0.000 1.166 32 Y CA 2.009 60.261 58.100 0.253 0.000 1.203 32 Y CB -0.594 37.904 38.460 0.065 0.000 0.977 32 Y HN 0.762 nan 8.280 nan 0.000 0.529 33 S N -1.655 114.173 115.700 0.213 0.000 2.442 33 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 33 S C 1.833 176.441 174.600 0.014 0.000 1.007 33 S CA 1.264 59.512 58.200 0.081 0.000 0.965 33 S CB -1.356 61.904 63.200 0.101 0.000 0.773 33 S HN 0.638 nan 8.310 nan 0.000 0.504 34 T N -1.661 112.907 114.554 0.022 0.000 3.118 34 T HA 0.251 4.600 4.350 -0.000 0.000 0.260 34 T C 0.159 174.690 174.700 -0.282 0.000 1.139 34 T CA -0.253 61.759 62.100 -0.147 0.000 1.085 34 T CB -0.733 68.001 68.868 -0.223 0.000 0.934 34 T HN 0.307 nan 8.240 nan 0.000 0.518 35 F N 2.113 121.962 119.950 -0.168 0.000 2.394 35 F HA 0.547 5.074 4.527 -0.000 0.000 0.340 35 F C 0.774 176.487 175.800 -0.146 0.000 1.105 35 F CA -0.904 56.999 58.000 -0.162 0.000 1.124 35 F CB 1.403 40.266 39.000 -0.228 0.000 1.145 35 F HN -0.062 nan 8.300 nan 0.000 0.505 36 S N 3.740 119.502 115.700 0.103 0.000 2.578 36 S HA 0.761 5.231 4.470 -0.000 0.000 0.283 36 S C -0.462 174.356 174.600 0.364 0.000 1.195 36 S CA -0.617 57.670 58.200 0.147 0.000 1.050 36 S CB 0.937 64.116 63.200 -0.036 0.000 1.012 36 S HN 0.382 nan 8.310 nan 0.000 0.511 37 L N 1.082 122.537 121.223 0.387 0.000 2.309 37 L HA 0.936 5.275 4.340 -0.000 0.000 0.261 37 L C 0.326 177.326 176.870 0.216 0.000 1.021 37 L CA -0.700 54.291 54.840 0.252 0.000 0.823 37 L CB 2.269 44.329 42.059 0.002 0.000 1.366 37 L HN 0.789 nan 8.230 nan 0.000 0.423 38 G N -0.628 108.027 108.800 -0.241 0.000 2.677 38 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 38 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 38 G C -2.715 171.950 174.900 -0.392 0.000 1.435 38 G CA -0.475 44.439 45.100 -0.310 0.000 0.826 38 G HN 0.416 nan 8.290 nan 0.000 0.491 39 W N -0.063 121.153 121.300 -0.140 0.000 2.632 39 W HA 0.755 5.415 4.660 -0.000 0.000 0.328 39 W C -0.985 175.491 176.519 -0.071 0.000 1.044 39 W CA -0.576 56.797 57.345 0.046 0.000 1.225 39 W CB 2.193 31.736 29.460 0.137 0.000 1.396 39 W HN 0.337 nan 8.180 nan 0.000 0.499 40 F N 1.820 121.997 119.950 0.378 0.000 2.631 40 F HA 0.704 5.231 4.527 -0.000 0.000 0.328 40 F C 0.087 176.034 175.800 0.245 0.000 1.067 40 F CA -1.470 56.701 58.000 0.285 0.000 0.969 40 F CB 1.993 41.185 39.000 0.321 0.000 1.332 40 F HN 0.247 nan 8.300 nan 0.000 0.490 41 R N 0.812 121.463 120.500 0.253 0.000 2.680 41 R HA 0.609 4.949 4.340 -0.000 0.000 0.269 41 R C -1.977 174.366 176.300 0.071 0.000 1.026 41 R CA -1.059 55.011 56.100 -0.050 0.000 0.889 41 R CB 2.273 32.135 30.300 -0.731 0.000 1.241 41 R HN 0.698 nan 8.270 nan 0.000 0.463 42 Q N 2.095 121.953 119.800 0.096 0.000 2.337 42 Q HA 0.522 4.861 4.340 -0.000 0.000 0.264 42 Q C -1.339 174.699 176.000 0.063 0.000 1.007 42 Q CA -0.540 55.323 55.803 0.100 0.000 0.727 42 Q CB 2.154 30.989 28.738 0.162 0.000 1.256 42 Q HN 0.825 nan 8.270 nan 0.000 0.467 43 A N 4.946 127.787 122.820 0.036 0.000 2.351 43 A HA 0.551 4.871 4.320 -0.000 0.000 0.257 43 A C -2.218 175.393 177.584 0.045 0.000 1.087 43 A CA -1.216 50.846 52.037 0.042 0.000 0.798 43 A CB -0.063 18.959 19.000 0.037 0.000 1.033 43 A HN 0.652 nan 8.150 nan 0.000 0.488 44 P HA 0.075 nan 4.420 nan 0.000 0.260 44 P C 0.837 178.154 177.300 0.029 0.000 1.185 44 P CA 1.679 64.802 63.100 0.038 0.000 0.763 44 P CB 0.352 32.074 31.700 0.037 0.000 0.776 45 G N 1.821 110.635 108.800 0.024 0.000 2.179 45 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G C 0.232 175.140 174.900 0.014 0.000 0.977 45 G CA 0.283 45.393 45.100 0.016 0.000 0.641 45 G HN 0.584 nan 8.290 nan 0.000 0.533 46 Q N -0.414 119.397 119.800 0.018 0.000 2.527 46 Q HA 0.725 5.065 4.340 -0.000 0.000 0.220 46 Q C 0.906 176.912 176.000 0.011 0.000 1.014 46 Q CA 0.371 56.184 55.803 0.016 0.000 0.978 46 Q CB 0.962 29.713 28.738 0.021 0.000 1.245 46 Q HN 0.589 nan 8.270 nan 0.000 0.513 47 G N -0.275 108.532 108.800 0.012 0.000 2.488 47 G HA2 0.449 4.409 3.960 -0.000 0.000 0.318 47 G HA3 0.449 4.409 3.960 -0.000 0.000 0.318 47 G C -1.331 173.580 174.900 0.018 0.000 1.188 47 G CA -0.546 44.557 45.100 0.005 0.000 0.944 47 G HN 0.485 nan 8.290 nan 0.000 0.495 48 L N 0.179 121.401 121.223 -0.002 0.000 2.462 48 L HA 0.345 4.684 4.340 -0.000 0.000 0.272 48 L C 0.412 177.365 176.870 0.139 0.000 1.166 48 L CA 0.033 54.893 54.840 0.033 0.000 0.880 48 L CB 0.687 42.687 42.059 -0.099 0.000 1.142 48 L HN 0.628 nan 8.230 nan 0.000 0.473 49 E N 4.560 124.874 120.200 0.191 0.000 2.210 49 E HA 0.646 4.996 4.350 -0.000 0.000 0.266 49 E C -1.128 175.565 176.600 0.155 0.000 0.883 49 E CA -1.021 55.476 56.400 0.162 0.000 0.761 49 E CB 1.519 31.260 29.700 0.069 0.000 1.156 49 E HN 0.838 nan 8.360 nan 0.000 0.412 50 A N 3.701 126.527 122.820 0.010 0.000 2.450 50 A HA 0.266 4.586 4.320 -0.000 0.000 0.255 50 A C 0.502 177.928 177.584 -0.262 0.000 1.096 50 A CA -0.351 51.369 52.037 -0.527 0.000 0.778 50 A CB 0.853 19.595 19.000 -0.431 0.000 1.031 50 A HN 0.559 nan 8.150 nan 0.000 0.494 51 V N 1.748 121.515 119.914 -0.245 0.000 2.627 51 V HA 0.476 4.596 4.120 -0.000 0.000 0.239 51 V C 1.076 177.223 176.094 0.089 0.000 1.077 51 V CA 1.578 63.900 62.300 0.038 0.000 1.103 51 V CB -0.380 31.595 31.823 0.254 0.000 0.802 51 V HN 1.229 nan 8.190 nan 0.000 0.482 52 A N -0.936 121.900 122.820 0.027 0.000 2.604 52 A HA 0.919 5.239 4.320 -0.000 0.000 0.295 52 A C -1.159 176.376 177.584 -0.082 0.000 1.067 52 A CA 0.125 52.131 52.037 -0.051 0.000 0.683 52 A CB 1.616 20.674 19.000 0.098 0.000 1.281 52 A HN 0.872 nan 8.150 nan 0.000 0.407 53 A N 0.357 123.104 122.820 -0.123 0.000 2.606 53 A HA 0.826 5.146 4.320 -0.000 0.000 0.293 53 A C -1.454 176.251 177.584 0.202 0.000 1.082 53 A CA -0.186 51.877 52.037 0.043 0.000 0.685 53 A CB 1.130 20.031 19.000 -0.165 0.000 1.284 53 A HN 1.985 nan 8.150 nan 0.000 0.408 54 I N 1.083 121.887 120.570 0.390 0.000 2.512 54 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 54 I C 0.097 176.462 176.117 0.414 0.000 1.069 54 I CA -0.643 60.858 61.300 0.334 0.000 1.056 54 I CB 1.492 39.605 38.000 0.189 0.000 1.229 54 I HN 0.964 nan 8.210 nan 0.000 0.429 55 A N 4.604 127.618 122.820 0.322 0.000 2.401 55 A HA 0.354 4.674 4.320 -0.000 0.000 0.259 55 A C 1.256 178.827 177.584 -0.022 0.000 1.103 55 A CA 0.305 52.334 52.037 -0.013 0.000 0.789 55 A CB 0.617 19.595 19.000 -0.037 0.000 1.035 55 A HN 0.971 nan 8.150 nan 0.000 0.491 56 S N 1.610 117.256 115.700 -0.091 0.000 2.383 56 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 56 S C 1.181 175.737 174.600 -0.074 0.000 1.030 56 S CA 1.648 59.804 58.200 -0.073 0.000 1.002 56 S CB -0.892 62.240 63.200 -0.113 0.000 0.829 56 S HN 1.660 nan 8.310 nan 0.000 0.467 57 M N 1.072 120.605 119.600 -0.112 0.000 2.084 57 M HA 0.673 5.153 4.480 -0.000 0.000 0.351 57 M C 1.480 177.742 176.300 -0.062 0.000 1.240 57 M CA 0.033 55.270 55.300 -0.106 0.000 1.083 57 M CB -0.973 31.521 32.600 -0.178 0.000 1.593 57 M HN 1.381 nan 8.290 nan 0.000 0.463 58 G N 1.688 110.466 108.800 -0.036 0.000 2.205 58 G HA2 0.123 4.083 3.960 -0.000 0.000 0.261 58 G HA3 0.123 4.083 3.960 -0.000 0.000 0.261 58 G C 1.770 176.671 174.900 0.001 0.000 0.980 58 G CA 1.081 46.172 45.100 -0.016 0.000 0.632 58 G HN 3.067 nan 8.290 nan 0.000 0.533 59 G N -0.486 108.319 108.800 0.008 0.000 2.203 59 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 59 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 59 G C 0.482 175.394 174.900 0.020 0.000 1.012 59 G CA 0.646 45.764 45.100 0.031 0.000 0.749 59 G HN 1.484 nan 8.290 nan 0.000 0.512 60 L N 1.292 122.516 121.223 0.001 0.000 2.540 60 L HA 0.368 4.707 4.340 -0.000 0.000 0.276 60 L C 1.382 178.145 176.870 -0.179 0.000 1.212 60 L CA 0.830 55.614 54.840 -0.092 0.000 0.893 60 L CB 0.376 42.404 42.059 -0.051 0.000 1.138 60 L HN 0.437 nan 8.230 nan 0.000 0.491 61 T N -0.403 113.940 114.554 -0.351 0.000 2.918 61 T HA 0.662 5.012 4.350 -0.000 0.000 0.286 61 T C -0.842 173.418 174.700 -0.733 0.000 1.026 61 T CA -0.753 61.129 62.100 -0.364 0.000 1.031 61 T CB 1.508 70.280 68.868 -0.161 0.000 1.046 61 T HN 0.273 nan 8.240 nan 0.000 0.479 62 Y N -0.187 119.988 120.300 -0.209 0.000 2.457 62 Y HA 0.627 5.177 4.550 -0.000 0.000 0.343 62 Y C -1.076 174.595 175.900 -0.383 0.000 0.994 62 Y CA -1.211 56.799 58.100 -0.150 0.000 1.031 62 Y CB 1.948 40.371 38.460 -0.061 0.000 1.246 62 Y HN 0.715 nan 8.280 nan 0.000 0.449 63 Y N 0.387 120.785 120.300 0.163 0.000 2.545 63 Y HA 0.741 5.291 4.550 -0.000 0.000 0.348 63 Y C 0.045 175.968 175.900 0.040 0.000 1.002 63 Y CA -1.619 56.531 58.100 0.083 0.000 1.039 63 Y CB 1.777 40.271 38.460 0.055 0.000 1.271 63 Y HN 0.728 nan 8.280 nan 0.000 0.467 64 A N 1.039 123.955 122.820 0.160 0.000 2.407 64 A HA 0.149 4.469 4.320 -0.000 0.000 0.248 64 A C 0.683 178.291 177.584 0.041 0.000 1.082 64 A CA -0.273 51.800 52.037 0.061 0.000 0.785 64 A CB 0.120 19.127 19.000 0.010 0.000 1.020 64 A HN 0.887 nan 8.150 nan 0.000 0.489 65 D N 1.190 121.603 120.400 0.021 0.000 2.221 65 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 65 D C 2.164 178.435 176.300 -0.049 0.000 0.982 65 D CA 2.020 56.020 54.000 -0.001 0.000 0.857 65 D CB -0.148 40.654 40.800 0.003 0.000 0.934 65 D HN 0.671 nan 8.370 nan 0.000 0.475 66 S N -0.251 115.408 115.700 -0.069 0.000 2.522 66 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 66 S C 1.817 176.277 174.600 -0.233 0.000 0.986 66 S CA 0.812 58.944 58.200 -0.113 0.000 0.929 66 S CB 0.009 63.156 63.200 -0.088 0.000 0.769 66 S HN 0.241 nan 8.310 nan 0.000 0.529 67 V N -3.120 116.619 119.914 -0.291 0.000 3.548 67 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 67 V C 0.491 176.364 176.094 -0.368 0.000 1.446 67 V CA -0.087 61.859 62.300 -0.590 0.000 1.023 67 V CB -0.411 30.834 31.823 -0.963 0.000 0.820 67 V HN 0.263 nan 8.190 nan 0.000 0.438 68 K N 1.793 122.074 120.400 -0.198 0.000 2.491 68 K HA 0.345 4.665 4.320 -0.000 0.000 0.279 68 K C 1.478 177.949 176.600 -0.214 0.000 1.026 68 K CA 1.483 57.648 56.287 -0.204 0.000 1.070 68 K CB -0.367 32.096 32.500 -0.061 0.000 0.887 68 K HN 2.112 nan 8.250 nan 0.000 0.481 69 G N 3.863 112.498 108.800 -0.274 0.000 2.199 69 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 69 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 69 G C 0.992 175.826 174.900 -0.110 0.000 0.982 69 G CA 0.671 45.671 45.100 -0.167 0.000 0.632 69 G HN 0.673 nan 8.290 nan 0.000 0.529 70 R N -1.146 119.290 120.500 -0.106 0.000 2.257 70 R HA 0.403 4.743 4.340 -0.000 0.000 0.195 70 R C 0.565 177.064 176.300 0.331 0.000 0.921 70 R CA 0.112 56.243 56.100 0.051 0.000 1.069 70 R CB 0.506 30.802 30.300 -0.008 0.000 1.115 70 R HN 0.377 nan 8.270 nan 0.000 0.571 71 F N 0.583 120.448 119.950 -0.142 0.000 2.492 71 F HA 0.417 4.944 4.527 -0.000 0.000 0.327 71 F C -0.005 175.717 175.800 -0.130 0.000 1.079 71 F CA -1.066 56.882 58.000 -0.087 0.000 0.967 71 F CB 2.480 41.495 39.000 0.025 0.000 1.169 71 F HN -0.265 nan 8.300 nan 0.000 0.472 72 T N 3.569 118.240 114.554 0.194 0.000 2.879 72 T HA 0.370 4.719 4.350 -0.000 0.000 0.290 72 T C -0.854 174.041 174.700 0.326 0.000 0.993 72 T CA -0.444 61.804 62.100 0.246 0.000 0.975 72 T CB 1.787 70.724 68.868 0.115 0.000 0.981 72 T HN 0.429 nan 8.240 nan 0.000 0.439 73 I N 3.710 124.570 120.570 0.483 0.000 2.392 73 I HA 0.682 4.851 4.170 -0.000 0.000 0.295 73 I C -0.029 176.277 176.117 0.316 0.000 0.985 73 I CA 0.043 61.565 61.300 0.370 0.000 1.221 73 I CB 0.745 38.938 38.000 0.321 0.000 1.366 73 I HN 0.814 nan 8.210 nan 0.000 0.467 74 S N 6.789 122.695 115.700 0.343 0.000 2.671 74 S HA 0.819 5.289 4.470 -0.000 0.000 0.277 74 S C -1.004 173.819 174.600 0.372 0.000 1.165 74 S CA -1.038 57.351 58.200 0.315 0.000 0.822 74 S CB 2.142 65.509 63.200 0.278 0.000 1.150 74 S HN 0.847 nan 8.310 nan 0.000 0.479 75 R N -0.262 120.439 120.500 0.335 0.000 2.643 75 R HA 0.685 5.024 4.340 -0.000 0.000 0.269 75 R C -2.254 174.235 176.300 0.314 0.000 1.037 75 R CA -0.704 55.586 56.100 0.316 0.000 0.894 75 R CB 1.343 31.811 30.300 0.280 0.000 1.238 75 R HN 0.550 nan 8.270 nan 0.000 0.459 76 D N 1.702 122.271 120.400 0.282 0.000 2.464 76 D HA 0.202 4.841 4.640 -0.000 0.000 0.243 76 D C -0.362 176.001 176.300 0.104 0.000 1.104 76 D CA -0.473 53.659 54.000 0.219 0.000 0.883 76 D CB 0.944 41.919 40.800 0.292 0.000 1.050 76 D HN 0.555 nan 8.370 nan 0.000 0.524 77 N N 1.091 119.892 118.700 0.168 0.000 2.223 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 77 N C 1.836 177.348 175.510 0.004 0.000 1.016 77 N CA 1.043 54.205 53.050 0.187 0.000 0.863 77 N CB -0.050 38.593 38.487 0.260 0.000 0.983 77 N HN 0.504 nan 8.380 nan 0.000 0.429 78 S N 0.486 116.196 115.700 0.017 0.000 2.419 78 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 78 S C 1.466 176.022 174.600 -0.073 0.000 1.016 78 S CA 0.866 59.060 58.200 -0.011 0.000 0.974 78 S CB -0.090 63.120 63.200 0.015 0.000 0.786 78 S HN 0.268 nan 8.310 nan 0.000 0.492 79 K N 0.783 121.117 120.400 -0.110 0.000 2.358 79 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 79 K C -0.283 176.109 176.600 -0.347 0.000 1.025 79 K CA -0.015 56.179 56.287 -0.154 0.000 1.104 79 K CB 0.099 32.560 32.500 -0.064 0.000 0.855 79 K HN 0.215 nan 8.250 nan 0.000 0.531 80 N N 1.717 120.039 118.700 -0.630 0.000 2.721 80 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 80 N C -1.020 173.864 175.510 -1.044 0.000 1.072 80 N CA 1.279 53.458 53.050 -1.451 0.000 0.710 80 N CB -1.417 36.562 38.487 -0.847 0.000 0.993 80 N HN 0.146 nan 8.380 nan 0.000 0.547 81 T N 0.658 114.845 114.554 -0.613 0.000 2.863 81 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 81 T C 0.002 174.507 174.700 -0.323 0.000 1.009 81 T CA -0.653 61.206 62.100 -0.403 0.000 0.989 81 T CB 2.480 71.083 68.868 -0.442 0.000 1.004 81 T HN 0.192 nan 8.240 nan 0.000 0.455 82 L N 3.307 124.358 121.223 -0.287 0.000 2.317 82 L HA 0.719 5.058 4.340 -0.000 0.000 0.281 82 L C -1.788 175.027 176.870 -0.091 0.000 1.024 82 L CA -0.441 54.340 54.840 -0.099 0.000 0.810 82 L CB 0.664 42.683 42.059 -0.066 0.000 1.240 82 L HN 0.590 nan 8.230 nan 0.000 0.427 83 Y N 4.523 125.083 120.300 0.433 0.000 2.562 83 Y HA 0.739 5.289 4.550 -0.000 0.000 0.343 83 Y C -0.910 175.161 175.900 0.285 0.000 1.025 83 Y CA -0.943 57.366 58.100 0.348 0.000 1.082 83 Y CB 1.983 40.535 38.460 0.153 0.000 1.264 83 Y HN 0.534 nan 8.280 nan 0.000 0.478 84 L N 2.572 123.811 121.223 0.025 0.000 2.491 84 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 84 L C -1.237 175.417 176.870 -0.360 0.000 0.971 84 L CA -0.590 54.002 54.840 -0.412 0.000 0.857 84 L CB 1.552 42.790 42.059 -1.368 0.000 1.226 84 L HN 0.679 nan 8.230 nan 0.000 0.408 85 Q N 4.764 124.433 119.800 -0.219 0.000 2.278 85 Q HA 0.708 5.048 4.340 -0.000 0.000 0.257 85 Q C -1.429 174.350 176.000 -0.370 0.000 0.928 85 Q CA 0.176 55.837 55.803 -0.235 0.000 0.932 85 Q CB 1.337 30.009 28.738 -0.109 0.000 1.221 85 Q HN 0.716 nan 8.270 nan 0.000 0.434 86 M N 3.513 122.829 119.600 -0.475 0.000 2.465 86 M HA 0.551 5.030 4.480 -0.000 0.000 0.316 86 M C -0.826 175.345 176.300 -0.216 0.000 1.121 86 M CA -0.762 54.151 55.300 -0.646 0.000 0.934 86 M CB 2.071 34.047 32.600 -1.040 0.000 1.692 86 M HN 0.609 nan 8.290 nan 0.000 0.444 87 N N -0.024 118.687 118.700 0.018 0.000 2.455 87 N HA 0.356 5.095 4.740 -0.000 0.000 0.278 87 N C -0.913 174.668 175.510 0.119 0.000 1.291 87 N CA -0.401 52.678 53.050 0.048 0.000 0.780 87 N CB 2.098 40.608 38.487 0.039 0.000 1.520 87 N HN 0.711 nan 8.380 nan 0.000 0.486 88 S N 0.259 115.993 115.700 0.057 0.000 3.378 88 S HA -0.186 4.284 4.470 -0.000 0.000 0.365 88 S C 0.381 175.032 174.600 0.086 0.000 0.951 88 S CA 0.230 58.462 58.200 0.053 0.000 1.274 88 S CB -1.487 61.736 63.200 0.038 0.000 0.915 88 S HN 0.341 nan 8.310 nan 0.000 0.513 89 L N 0.649 121.924 121.223 0.087 0.000 2.483 89 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 89 L C 0.986 177.902 176.870 0.077 0.000 1.220 89 L CA 0.444 55.352 54.840 0.113 0.000 0.833 89 L CB 0.199 42.294 42.059 0.061 0.000 1.102 89 L HN 0.603 nan 8.230 nan 0.000 0.490 90 R N 1.314 121.868 120.500 0.090 0.000 2.837 90 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 90 R C 0.602 176.943 176.300 0.069 0.000 0.993 90 R CA -0.018 56.119 56.100 0.061 0.000 0.931 90 R CB 0.732 31.061 30.300 0.047 0.000 1.206 90 R HN 0.753 nan 8.270 nan 0.000 0.474 91 A N -0.097 122.754 122.820 0.051 0.000 1.997 91 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 91 A C 1.874 179.497 177.584 0.065 0.000 1.172 91 A CA 2.243 54.311 52.037 0.052 0.000 0.645 91 A CB -0.503 18.519 19.000 0.037 0.000 0.813 91 A HN 0.949 nan 8.150 nan 0.000 0.454 92 E N -0.260 119.976 120.200 0.060 0.000 2.219 92 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 92 E C 0.547 177.204 176.600 0.094 0.000 0.998 92 E CA 1.392 57.828 56.400 0.060 0.000 0.818 92 E CB -0.116 29.609 29.700 0.041 0.000 0.741 92 E HN 0.622 nan 8.360 nan 0.000 0.477 93 D N 0.207 120.692 120.400 0.140 0.000 2.339 93 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 93 D C -0.058 176.407 176.300 0.276 0.000 1.050 93 D CA 0.251 54.399 54.000 0.247 0.000 0.856 93 D CB 0.286 41.289 40.800 0.339 0.000 0.922 93 D HN 0.022 nan 8.370 nan 0.000 0.518 94 T N 1.544 116.204 114.554 0.177 0.000 2.902 94 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 94 T C 0.311 175.111 174.700 0.167 0.000 1.012 94 T CA 0.114 62.313 62.100 0.166 0.000 1.151 94 T CB 1.023 69.950 68.868 0.099 0.000 0.946 94 T HN 0.220 nan 8.240 nan 0.000 0.542 95 A N 2.705 125.654 122.820 0.214 0.000 2.437 95 A HA 0.496 4.816 4.320 -0.000 0.000 0.296 95 A C -1.312 176.377 177.584 0.175 0.000 0.974 95 A CA -0.870 51.239 52.037 0.121 0.000 0.592 95 A CB 0.464 19.447 19.000 -0.029 0.000 1.405 95 A HN 0.576 nan 8.150 nan 0.000 0.478 96 V N 1.301 121.257 119.914 0.070 0.000 2.406 96 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 96 V C -0.801 175.239 176.094 -0.089 0.000 1.043 96 V CA 0.099 62.399 62.300 -0.001 0.000 0.915 96 V CB 0.273 32.044 31.823 -0.087 0.000 0.988 96 V HN 0.637 nan 8.190 nan 0.000 0.466 97 Y N 4.481 124.715 120.300 -0.111 0.000 2.320 97 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 97 Y C -0.317 175.606 175.900 0.040 0.000 1.055 97 Y CA -0.301 57.860 58.100 0.102 0.000 1.143 97 Y CB 1.293 39.831 38.460 0.129 0.000 1.193 97 Y HN 0.536 nan 8.280 nan 0.000 0.477 98 Y N 1.767 122.383 120.300 0.527 0.000 2.409 98 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 98 Y C -0.017 176.051 175.900 0.280 0.000 0.973 98 Y CA -1.504 56.842 58.100 0.411 0.000 1.064 98 Y CB 1.237 39.941 38.460 0.406 0.000 1.207 98 Y HN 0.683 nan 8.280 nan 0.000 0.452 99 c N 0.723 119.336 118.600 0.021 0.000 2.365 99 c HA 1.023 5.593 4.570 -0.000 0.000 0.349 99 c C 0.086 173.892 174.090 -0.474 0.000 1.191 99 c CA -0.676 55.298 56.329 -0.590 0.000 2.114 99 c CB 0.369 42.245 42.510 -1.056 0.000 2.367 99 c HN 1.035 nan 8.230 nan 0.000 0.530 100 A N 1.128 123.482 122.820 -0.775 0.000 2.556 100 A HA 1.021 5.341 4.320 -0.000 0.000 0.294 100 A C -0.598 176.632 177.584 -0.590 0.000 1.091 100 A CA 0.034 51.412 52.037 -1.100 0.000 0.704 100 A CB 1.328 18.920 19.000 -2.346 0.000 1.300 100 A HN 2.476 nan 8.150 nan 0.000 0.406 101 A N -0.348 122.368 122.820 -0.174 0.000 2.566 101 A HA 0.945 5.265 4.320 -0.000 0.000 0.292 101 A C -1.208 176.670 177.584 0.490 0.000 1.112 101 A CA -0.325 51.871 52.037 0.265 0.000 0.707 101 A CB 1.609 20.680 19.000 0.119 0.000 1.302 101 A HN 2.360 nan 8.150 nan 0.000 0.409 102 V N 0.657 120.877 119.914 0.510 0.000 3.036 102 V HA 0.414 4.534 4.120 -0.000 0.000 0.280 102 V C -1.338 174.790 176.094 0.057 0.000 1.497 102 V CA -0.648 61.812 62.300 0.266 0.000 0.982 102 V CB 2.079 33.900 31.823 -0.003 0.000 1.171 102 V HN 0.930 nan 8.190 nan 0.000 0.444 103 R N 4.073 124.473 120.500 -0.167 0.000 3.266 103 R HA 0.604 4.944 4.340 -0.000 0.000 0.224 103 R C 0.317 176.466 176.300 -0.251 0.000 1.525 103 R CA 0.610 56.455 56.100 -0.425 0.000 1.364 103 R CB 0.576 30.495 30.300 -0.635 0.000 1.276 103 R HN 0.980 nan 8.270 nan 0.000 0.660 104 G N 0.759 109.446 108.800 -0.189 0.000 2.494 104 G HA2 0.321 4.281 3.960 -0.000 0.000 0.308 104 G HA3 0.321 4.281 3.960 -0.000 0.000 0.308 104 G C -1.921 172.913 174.900 -0.110 0.000 1.263 104 G CA -0.535 44.501 45.100 -0.108 0.000 0.840 104 G HN 0.316 nan 8.290 nan 0.000 0.479 105 Y N -1.593 118.478 120.300 -0.383 0.000 2.840 105 Y HA 0.879 5.429 4.550 -0.000 0.000 0.324 105 Y C -1.443 174.159 175.900 -0.497 0.000 1.378 105 Y CA -2.624 55.071 58.100 -0.675 0.000 1.077 105 Y CB 0.927 39.081 38.460 -0.509 0.000 1.361 105 Y HN 1.167 nan 8.280 nan 0.000 0.459 106 F N -0.790 119.018 119.950 -0.238 0.000 2.686 106 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 106 F C -0.499 175.207 175.800 -0.157 0.000 1.128 106 F CA -1.732 56.057 58.000 -0.351 0.000 0.946 106 F CB 1.921 40.747 39.000 -0.291 0.000 1.336 106 F HN 0.512 nan 8.300 nan 0.000 0.457 107 M N 0.905 120.505 119.600 0.000 0.000 2.705 107 M HA 0.483 4.963 4.480 -0.000 0.000 0.387 107 M C -0.789 175.342 176.300 -0.281 0.000 1.204 107 M CA -0.180 55.127 55.300 0.012 0.000 0.905 107 M CB 0.341 33.012 32.600 0.119 0.000 1.394 107 M HN 0.816 nan 8.290 nan 0.000 0.515 108 R N -0.272 119.842 120.500 -0.644 0.000 2.741 108 R HA 0.529 4.869 4.340 -0.000 0.000 0.274 108 R C -1.256 174.602 176.300 -0.736 0.000 1.029 108 R CA -1.146 54.547 56.100 -0.679 0.000 0.880 108 R CB 1.256 31.422 30.300 -0.223 0.000 1.264 108 R HN 0.091 nan 8.270 nan 0.000 0.465 109 L N 3.953 124.948 121.223 -0.380 0.000 2.700 109 L HA 0.139 4.478 4.340 -0.000 0.000 0.272 109 L C -1.990 174.717 176.870 -0.272 0.000 1.176 109 L CA -0.695 53.990 54.840 -0.258 0.000 0.961 109 L CB -0.061 41.949 42.059 -0.082 0.000 1.249 109 L HN 0.448 nan 8.230 nan 0.000 0.487 110 P HA 0.052 nan 4.420 nan 0.000 0.272 110 P C -0.608 176.777 177.300 0.142 0.000 1.223 110 P CA -0.372 62.601 63.100 -0.213 0.000 0.784 110 P CB 1.056 32.436 31.700 -0.533 0.000 0.923 111 S N 0.687 116.514 115.700 0.212 0.000 2.617 111 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 111 S C 1.667 176.581 174.600 0.523 0.000 1.292 111 S CA 0.063 58.473 58.200 0.350 0.000 1.010 111 S CB 0.156 63.516 63.200 0.268 0.000 0.944 111 S HN 0.512 nan 8.310 nan 0.000 0.536 112 S N 2.123 118.075 115.700 0.421 0.000 2.442 112 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 112 S C 1.222 175.941 174.600 0.198 0.000 1.007 112 S CA 1.482 59.755 58.200 0.120 0.000 0.965 112 S CB -0.922 62.068 63.200 -0.350 0.000 0.773 112 S HN 0.903 nan 8.310 nan 0.000 0.504 113 H N 1.685 120.858 119.070 0.173 0.000 2.524 113 H HA 0.218 4.774 4.556 -0.000 0.000 0.282 113 H C 1.619 176.998 175.328 0.085 0.000 1.016 113 H CA 1.067 57.178 56.048 0.107 0.000 1.270 113 H CB -0.472 29.309 29.762 0.032 0.000 1.394 113 H HN 0.445 nan 8.280 nan 0.000 0.568 114 N N -0.246 118.559 118.700 0.175 0.000 2.512 114 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 114 N C -0.625 174.687 175.510 -0.331 0.000 1.073 114 N CA 0.505 53.496 53.050 -0.099 0.000 0.911 114 N CB 0.182 38.549 38.487 -0.201 0.000 0.964 114 N HN 0.164 nan 8.380 nan 0.000 0.447 115 F N -1.094 118.905 119.950 0.080 0.000 2.523 115 F HA 0.414 4.940 4.527 -0.000 0.000 0.329 115 F C 1.513 177.302 175.800 -0.018 0.000 1.061 115 F CA -1.088 56.881 58.000 -0.052 0.000 0.967 115 F CB 1.733 40.511 39.000 -0.370 0.000 1.218 115 F HN -0.193 nan 8.300 nan 0.000 0.480 116 R N -0.355 120.154 120.500 0.015 0.000 2.310 116 R HA 0.261 4.600 4.340 -0.000 0.000 0.199 116 R C -0.997 175.196 176.300 -0.178 0.000 0.891 116 R CA 0.210 56.237 56.100 -0.121 0.000 1.060 116 R CB -0.151 29.916 30.300 -0.388 0.000 1.188 116 R HN 0.527 nan 8.270 nan 0.000 0.607 117 Y N 0.036 120.345 120.300 0.014 0.000 2.342 117 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 117 Y C -0.864 174.851 175.900 -0.309 0.000 1.067 117 Y CA -0.980 57.109 58.100 -0.019 0.000 1.128 117 Y CB 1.052 39.502 38.460 -0.017 0.000 1.200 117 Y HN -0.058 nan 8.280 nan 0.000 0.464 118 W N 0.542 121.914 121.300 0.121 0.000 3.032 118 W HA 0.638 5.298 4.660 -0.000 0.000 0.335 118 W C 0.104 176.654 176.519 0.052 0.000 1.154 118 W CA -1.137 56.221 57.345 0.022 0.000 1.204 118 W CB 1.508 30.929 29.460 -0.064 0.000 1.416 118 W HN 0.671 nan 8.180 nan 0.000 0.521 119 G N -0.222 108.754 108.800 0.293 0.000 2.557 119 G HA2 0.456 4.416 3.960 -0.000 0.000 0.292 119 G HA3 0.456 4.416 3.960 -0.000 0.000 0.292 119 G C 0.397 175.493 174.900 0.327 0.000 1.237 119 G CA 0.168 45.401 45.100 0.222 0.000 0.978 119 G HN 0.626 nan 8.290 nan 0.000 0.498 120 Q N -1.526 118.408 119.800 0.224 0.000 2.425 120 Q HA 0.482 4.821 4.340 -0.000 0.000 0.204 120 Q C 1.373 177.478 176.000 0.174 0.000 0.933 120 Q CA 1.326 57.263 55.803 0.223 0.000 0.939 120 Q CB -0.481 28.332 28.738 0.125 0.000 1.044 120 Q HN 2.647 nan 8.270 nan 0.000 0.513 121 G N -1.452 107.375 108.800 0.045 0.000 2.690 121 G HA2 0.181 4.140 3.960 -0.000 0.000 0.686 121 G HA3 0.181 4.140 3.960 -0.000 0.000 0.686 121 G C -0.174 174.647 174.900 -0.132 0.000 1.277 121 G CA -0.034 44.854 45.100 -0.353 0.000 0.799 121 G HN 1.034 nan 8.290 nan 0.000 0.613 122 T N -0.057 114.439 114.554 -0.097 0.000 2.952 122 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 122 T C -0.580 174.131 174.700 0.019 0.000 1.064 122 T CA -0.331 61.767 62.100 -0.005 0.000 1.008 122 T CB 1.253 70.149 68.868 0.046 0.000 1.078 122 T HN 1.587 nan 8.240 nan 0.000 0.459 123 L N 6.100 127.332 121.223 0.015 0.000 2.319 123 L HA 0.695 5.035 4.340 -0.000 0.000 0.280 123 L C -0.877 176.015 176.870 0.037 0.000 1.099 123 L CA 0.087 54.956 54.840 0.047 0.000 0.828 123 L CB 0.855 42.932 42.059 0.030 0.000 1.150 123 L HN 0.470 nan 8.230 nan 0.000 0.442 124 V N 4.526 124.493 119.914 0.090 0.000 2.409 124 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 124 V C -0.068 176.064 176.094 0.064 0.000 1.020 124 V CA -0.468 61.838 62.300 0.010 0.000 0.848 124 V CB 1.660 33.407 31.823 -0.127 0.000 0.990 124 V HN 0.851 nan 8.190 nan 0.000 0.430 125 T N 4.636 119.204 114.554 0.023 0.000 2.786 125 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 125 T C -0.380 174.333 174.700 0.021 0.000 0.992 125 T CA -0.347 61.774 62.100 0.034 0.000 0.954 125 T CB 1.456 70.338 68.868 0.023 0.000 0.934 125 T HN 0.319 nan 8.240 nan 0.000 0.440 126 V N 4.358 124.294 119.914 0.037 0.000 2.313 126 V HA 0.731 4.851 4.120 -0.000 0.000 0.278 126 V C 0.111 176.221 176.094 0.027 0.000 1.017 126 V CA -0.479 61.838 62.300 0.029 0.000 0.823 126 V CB 0.483 32.334 31.823 0.047 0.000 1.010 126 V HN 1.084 nan 8.190 nan 0.000 0.443 127 S N 0.000 115.710 115.700 0.017 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.209 58.200 0.015 0.000 1.107 127 S CB 0.000 63.210 63.200 0.016 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517