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 1jpe_1_A DATA FIRST_RESID 10 DATA SEQUENCE QFVPADQAFA FDFQQNQHDL NLTWQIKDGY YLYRKQIRIT PEHAKIADVQ DATA SEQUENCE LPQGVWHEDE FYGKSEIYRD RLTLPVTINQ ASAGATLTVT YQGcADAGFc DATA SEQUENCE YPPETKTVPL SEVVAN 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.309 176.000 0.516 0.000 1.003 10 Q CA 0.000 55.993 55.803 0.317 0.000 1.022 10 Q CB 0.000 28.903 28.738 0.276 0.000 1.108 11 F N 3.067 123.142 119.950 0.209 0.000 2.573 11 F HA 0.398 4.923 4.527 -0.004 0.000 0.349 11 F C 0.012 175.933 175.800 0.202 0.000 1.213 11 F CA -1.061 57.013 58.000 0.123 0.000 1.300 11 F CB 0.272 39.093 39.000 -0.298 0.000 1.661 11 F HN 0.190 nan 8.300 nan 0.000 0.616 12 V N 2.531 122.496 119.914 0.084 0.000 3.133 12 V HA 0.550 4.668 4.120 -0.004 0.000 0.305 12 V C -2.308 173.633 176.094 -0.255 0.000 1.084 12 V CA -2.205 60.030 62.300 -0.109 0.000 1.089 12 V CB 0.074 31.867 31.823 -0.050 0.000 1.073 12 V HN 0.395 nan 8.190 nan 0.000 0.477 13 P HA 0.136 nan 4.420 nan 0.000 0.265 13 P C 0.718 177.877 177.300 -0.235 0.000 1.187 13 P CA 0.808 63.771 63.100 -0.228 0.000 0.766 13 P CB 0.592 32.204 31.700 -0.147 0.000 0.820 14 A N 3.311 125.986 122.820 -0.240 0.000 1.948 14 A HA -0.225 4.093 4.320 -0.004 0.000 0.220 14 A C 1.619 179.087 177.584 -0.193 0.000 1.177 14 A CA 1.836 53.594 52.037 -0.465 0.000 0.636 14 A CB -1.028 17.815 19.000 -0.262 0.000 0.815 14 A HN 0.522 nan 8.150 nan 0.000 0.449 15 D N -0.912 119.439 120.400 -0.082 0.000 2.371 15 D HA -0.064 4.574 4.640 -0.004 0.000 0.221 15 D C 1.875 178.133 176.300 -0.070 0.000 0.986 15 D CA 0.744 54.743 54.000 -0.002 0.000 0.899 15 D CB -0.060 40.756 40.800 0.026 0.000 0.902 15 D HN 0.654 nan 8.370 nan 0.000 0.530 16 Q N -0.144 119.553 119.800 -0.171 0.000 2.297 16 Q HA 0.131 4.469 4.340 -0.004 0.000 0.203 16 Q C 2.061 177.848 176.000 -0.356 0.000 0.931 16 Q CA 0.466 56.147 55.803 -0.203 0.000 0.885 16 Q CB 0.315 28.942 28.738 -0.185 0.000 0.991 16 Q HN 0.142 nan 8.270 nan 0.000 0.498 17 A N 0.213 122.679 122.820 -0.590 0.000 1.970 17 A HA 0.001 4.318 4.320 -0.004 0.000 0.216 17 A C 0.232 177.170 177.584 -1.077 0.000 1.170 17 A CA 0.792 52.152 52.037 -1.128 0.000 0.645 17 A CB 0.174 18.207 19.000 -1.611 0.000 0.816 17 A HN 0.234 nan 8.150 nan 0.000 0.447 18 F N -0.423 119.417 119.950 -0.183 0.000 2.676 18 F HA 0.588 5.112 4.527 -0.004 0.000 0.371 18 F C 0.277 176.116 175.800 0.066 0.000 1.141 18 F CA -1.181 56.822 58.000 0.006 0.000 1.133 18 F CB 0.991 40.055 39.000 0.108 0.000 1.376 18 F HN 0.116 nan 8.300 nan 0.000 0.491 19 A N 3.665 126.575 122.820 0.151 0.000 2.343 19 A HA 0.474 4.791 4.320 -0.004 0.000 0.305 19 A C -0.943 176.685 177.584 0.074 0.000 1.308 19 A CA -0.237 51.850 52.037 0.084 0.000 0.949 19 A CB -0.357 18.642 19.000 -0.001 0.000 1.148 19 A HN 0.579 nan 8.150 nan 0.000 0.545 20 F N 2.744 122.619 119.950 -0.126 0.000 2.404 20 F HA 0.626 5.150 4.527 -0.004 0.000 0.339 20 F C -0.219 175.436 175.800 -0.242 0.000 1.105 20 F CA -0.340 57.435 58.000 -0.375 0.000 1.087 20 F CB 1.210 39.938 39.000 -0.454 0.000 1.143 20 F HN 0.591 nan 8.300 nan 0.000 0.491 21 D N 4.045 123.739 120.400 -1.177 0.000 2.599 21 D HA 0.479 5.117 4.640 -0.004 0.000 0.252 21 D C -1.660 174.105 176.300 -0.891 0.000 1.232 21 D CA -0.211 53.281 54.000 -0.846 0.000 0.819 21 D CB 1.668 42.176 40.800 -0.487 0.000 1.401 21 D HN 0.282 nan 8.370 nan 0.000 0.429 22 F N -0.517 119.045 119.950 -0.646 0.000 2.626 22 F HA 0.705 5.230 4.527 -0.004 0.000 0.311 22 F C -1.377 174.270 175.800 -0.255 0.000 1.088 22 F CA -0.811 56.919 58.000 -0.450 0.000 0.949 22 F CB 1.622 40.409 39.000 -0.355 0.000 1.322 22 F HN 0.202 nan 8.300 nan 0.000 0.461 23 Q N 2.228 121.972 119.800 -0.095 0.000 2.268 23 Q HA 0.301 4.639 4.340 -0.004 0.000 0.266 23 Q C -2.154 173.857 176.000 0.019 0.000 1.006 23 Q CA -0.553 55.177 55.803 -0.121 0.000 0.824 23 Q CB 2.688 31.338 28.738 -0.147 0.000 1.306 23 Q HN 0.976 nan 8.270 nan 0.000 0.424 24 Q N 3.234 123.061 119.800 0.045 0.000 2.353 24 Q HA 0.402 4.740 4.340 -0.004 0.000 0.268 24 Q C -1.517 174.494 176.000 0.018 0.000 1.045 24 Q CA -0.507 55.328 55.803 0.054 0.000 0.811 24 Q CB 1.541 30.334 28.738 0.092 0.000 1.305 24 Q HN 0.635 nan 8.270 nan 0.000 0.447 25 N N 3.880 122.589 118.700 0.015 0.000 2.716 25 N HA 0.149 4.886 4.740 -0.004 0.000 0.253 25 N C -0.642 174.878 175.510 0.016 0.000 1.170 25 N CA 0.318 53.373 53.050 0.009 0.000 0.807 25 N CB 0.639 39.131 38.487 0.008 0.000 1.183 25 N HN 0.965 nan 8.380 nan 0.000 0.524 26 Q N 0.741 120.535 119.800 -0.010 0.000 1.748 26 Q HA -0.317 4.020 4.340 -0.004 0.000 0.350 26 Q C 0.398 176.351 176.000 -0.079 0.000 0.773 26 Q CA 1.711 57.479 55.803 -0.058 0.000 0.909 26 Q CB -1.050 27.685 28.738 -0.005 0.000 3.006 26 Q HN 0.673 nan 8.270 nan 0.000 0.690 27 H N 1.001 120.079 119.070 0.013 0.000 2.521 27 H HA 0.021 4.574 4.556 -0.004 0.000 0.286 27 H C -0.130 175.208 175.328 0.016 0.000 1.034 27 H CA 1.142 57.199 56.048 0.014 0.000 1.278 27 H CB 0.124 29.893 29.762 0.012 0.000 1.386 27 H HN 0.239 nan 8.280 nan 0.000 0.567 28 D N 1.306 121.776 120.400 0.118 0.000 2.274 28 D HA 0.216 4.854 4.640 -0.004 0.000 0.239 28 D C -0.228 176.103 176.300 0.052 0.000 1.104 28 D CA -0.384 53.661 54.000 0.075 0.000 0.840 28 D CB 2.275 43.108 40.800 0.056 0.000 1.100 28 D HN 0.025 nan 8.370 nan 0.000 0.477 29 L N 2.641 123.895 121.223 0.051 0.000 2.365 29 L HA 0.423 4.760 4.340 -0.004 0.000 0.273 29 L C -0.971 175.924 176.870 0.041 0.000 1.000 29 L CA -0.467 54.403 54.840 0.050 0.000 0.819 29 L CB 1.750 43.840 42.059 0.053 0.000 1.284 29 L HN 0.213 nan 8.230 nan 0.000 0.418 30 N N 5.498 124.214 118.700 0.027 0.000 2.354 30 N HA 0.452 5.190 4.740 -0.004 0.000 0.287 30 N C -1.799 173.692 175.510 -0.031 0.000 1.016 30 N CA -0.423 52.629 53.050 0.004 0.000 0.871 30 N CB 1.550 40.025 38.487 -0.020 0.000 1.299 30 N HN 0.670 nan 8.380 nan 0.000 0.482 31 L N 2.324 123.533 121.223 -0.023 0.000 2.307 31 L HA 0.493 4.831 4.340 -0.004 0.000 0.284 31 L C 0.003 176.778 176.870 -0.159 0.000 1.023 31 L CA -0.487 54.258 54.840 -0.159 0.000 0.810 31 L CB 1.925 43.977 42.059 -0.012 0.000 1.231 31 L HN 0.412 nan 8.230 nan 0.000 0.423 32 T N 1.192 115.491 114.554 -0.425 0.000 2.900 32 T HA 0.509 4.857 4.350 -0.004 0.000 0.295 32 T C -1.253 173.291 174.700 -0.260 0.000 1.044 32 T CA -0.494 61.500 62.100 -0.177 0.000 0.995 32 T CB 1.634 70.402 68.868 -0.166 0.000 1.072 32 T HN 0.386 nan 8.240 nan 0.000 0.473 33 W N 2.300 123.564 121.300 -0.060 0.000 2.715 33 W HA 0.351 5.009 4.660 -0.003 0.000 0.331 33 W C -0.403 176.110 176.519 -0.011 0.000 1.031 33 W CA -0.686 56.653 57.345 -0.011 0.000 1.237 33 W CB 1.689 31.133 29.460 -0.027 0.000 1.378 33 W HN 0.501 nan 8.180 nan 0.000 0.454 34 Q N 3.119 123.027 119.800 0.179 0.000 2.322 34 Q HA 0.391 4.729 4.340 -0.004 0.000 0.256 34 Q C -0.148 175.919 176.000 0.111 0.000 0.960 34 Q CA -0.207 55.654 55.803 0.096 0.000 0.934 34 Q CB 1.606 30.356 28.738 0.019 0.000 1.200 34 Q HN 0.378 nan 8.270 nan 0.000 0.435 35 I N 3.216 123.853 120.570 0.111 0.000 2.307 35 I HA 0.208 4.376 4.170 -0.004 0.000 0.289 35 I C 0.293 176.411 176.117 0.001 0.000 1.021 35 I CA -0.607 60.745 61.300 0.086 0.000 1.224 35 I CB 0.798 38.920 38.000 0.203 0.000 1.376 35 I HN 0.382 nan 8.210 nan 0.000 0.470 36 K N 4.484 124.799 120.400 -0.141 0.000 2.527 36 K HA -0.086 4.232 4.320 -0.004 0.000 0.278 36 K C -0.022 176.659 176.600 0.135 0.000 0.981 36 K CA -0.012 56.231 56.287 -0.074 0.000 1.009 36 K CB 0.478 32.798 32.500 -0.300 0.000 0.895 36 K HN 0.515 nan 8.250 nan 0.000 0.493 37 D N 1.853 122.331 120.400 0.130 0.000 2.455 37 D HA 0.110 4.748 4.640 -0.004 0.000 0.241 37 D C 0.754 177.159 176.300 0.175 0.000 1.138 37 D CA 1.836 55.914 54.000 0.131 0.000 0.877 37 D CB 0.355 41.203 40.800 0.081 0.000 1.187 37 D HN 0.684 nan 8.370 nan 0.000 0.451 38 G N 1.864 110.709 108.800 0.074 0.000 2.141 38 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.231 38 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.231 38 G C -0.413 174.250 174.900 -0.396 0.000 0.984 38 G CA 0.276 45.299 45.100 -0.128 0.000 0.660 38 G HN 0.464 nan 8.290 nan 0.000 0.525 39 Y N -0.886 119.391 120.300 -0.039 0.000 2.581 39 Y HA 0.733 5.281 4.550 -0.004 0.000 0.345 39 Y C 0.029 175.971 175.900 0.070 0.000 1.036 39 Y CA -1.302 56.725 58.100 -0.121 0.000 1.042 39 Y CB 1.698 39.949 38.460 -0.348 0.000 1.289 39 Y HN 0.519 nan 8.280 nan 0.000 0.471 40 Y N -1.300 119.127 120.300 0.211 0.000 2.609 40 Y HA 0.800 5.348 4.550 -0.004 0.000 0.336 40 Y C -2.211 173.666 175.900 -0.039 0.000 1.129 40 Y CA -1.795 56.343 58.100 0.062 0.000 1.040 40 Y CB 0.984 39.311 38.460 -0.221 0.000 1.310 40 Y HN 0.476 nan 8.280 nan 0.000 0.460 41 L N 2.415 123.657 121.223 0.032 0.000 2.331 41 L HA 0.448 4.786 4.340 -0.004 0.000 0.275 41 L C -1.166 175.541 176.870 -0.272 0.000 1.022 41 L CA -1.123 53.562 54.840 -0.258 0.000 0.812 41 L CB 1.322 43.214 42.059 -0.279 0.000 1.257 41 L HN 0.643 nan 8.230 nan 0.000 0.435 42 Y N 1.970 122.127 120.300 -0.240 0.000 2.365 42 Y HA 0.165 4.712 4.550 -0.004 0.000 0.340 42 Y C 1.197 176.854 175.900 -0.406 0.000 1.016 42 Y CA -0.182 57.723 58.100 -0.326 0.000 1.196 42 Y CB 0.844 39.096 38.460 -0.347 0.000 1.167 42 Y HN 0.514 nan 8.280 nan 0.000 0.509 43 R N 1.956 122.194 120.500 -0.438 0.000 2.083 43 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 43 R C 1.408 177.590 176.300 -0.196 0.000 1.137 43 R CA 1.603 57.426 56.100 -0.462 0.000 0.951 43 R CB 0.156 30.070 30.300 -0.644 0.000 0.851 43 R HN 0.462 nan 8.270 nan 0.000 0.434 44 K N 0.380 120.663 120.400 -0.196 0.000 2.442 44 K HA -0.085 4.232 4.320 -0.004 0.000 0.198 44 K C 1.528 178.056 176.600 -0.120 0.000 1.042 44 K CA 0.791 56.992 56.287 -0.142 0.000 0.958 44 K CB 0.146 32.548 32.500 -0.162 0.000 0.766 44 K HN 0.366 nan 8.250 nan 0.000 0.474 45 Q N 0.039 119.767 119.800 -0.119 0.000 2.360 45 Q HA 0.203 4.540 4.340 -0.004 0.000 0.202 45 Q C 0.476 176.455 176.000 -0.035 0.000 0.915 45 Q CA 0.032 55.785 55.803 -0.083 0.000 0.943 45 Q CB 0.371 29.065 28.738 -0.073 0.000 1.064 45 Q HN 0.311 nan 8.270 nan 0.000 0.511 46 I N 1.605 122.158 120.570 -0.029 0.000 2.371 46 I HA 0.196 4.364 4.170 -0.004 0.000 0.290 46 I C 0.401 176.539 176.117 0.035 0.000 1.028 46 I CA -0.170 61.139 61.300 0.015 0.000 1.345 46 I CB 0.697 38.688 38.000 -0.016 0.000 1.407 46 I HN -0.202 nan 8.210 nan 0.000 0.501 47 R N 7.489 128.025 120.500 0.061 0.000 2.575 47 R HA 0.662 5.000 4.340 -0.004 0.000 0.293 47 R C -1.661 174.681 176.300 0.071 0.000 0.983 47 R CA -0.630 55.498 56.100 0.048 0.000 0.887 47 R CB 1.638 31.950 30.300 0.020 0.000 1.184 47 R HN 0.611 nan 8.270 nan 0.000 0.445 48 I N 3.366 123.975 120.570 0.065 0.000 2.410 48 I HA 0.281 4.449 4.170 -0.004 0.000 0.286 48 I C -0.718 175.420 176.117 0.036 0.000 1.009 48 I CA -0.565 60.776 61.300 0.069 0.000 1.111 48 I CB 2.452 40.510 38.000 0.096 0.000 1.262 48 I HN 0.524 nan 8.210 nan 0.000 0.443 49 T N 7.198 121.762 114.554 0.017 0.000 2.847 49 T HA 0.411 4.759 4.350 -0.004 0.000 0.291 49 T C -2.642 172.049 174.700 -0.016 0.000 0.998 49 T CA -1.336 60.763 62.100 -0.003 0.000 0.967 49 T CB 1.801 70.660 68.868 -0.015 0.000 0.954 49 T HN 0.314 nan 8.240 nan 0.000 0.441 50 P HA 0.556 nan 4.420 nan 0.000 0.281 50 P C -1.016 176.245 177.300 -0.064 0.000 1.249 50 P CA -0.645 62.439 63.100 -0.027 0.000 0.810 50 P CB 1.209 32.904 31.700 -0.008 0.000 1.008 51 E N 0.431 120.583 120.200 -0.081 0.000 2.216 51 E HA 0.301 4.649 4.350 -0.004 0.000 0.260 51 E C -0.686 175.832 176.600 -0.137 0.000 0.880 51 E CA -0.452 55.828 56.400 -0.200 0.000 0.765 51 E CB 0.235 29.822 29.700 -0.189 0.000 1.174 51 E HN 0.490 nan 8.360 nan 0.000 0.417 52 H N 0.593 119.660 119.070 -0.004 0.000 2.886 52 H HA -0.120 4.434 4.556 -0.004 0.000 0.294 52 H C -0.541 174.785 175.328 -0.004 0.000 1.246 52 H CA 0.638 56.684 56.048 -0.004 0.000 1.142 52 H CB -0.925 28.833 29.762 -0.007 0.000 1.358 52 H HN 0.476 nan 8.280 nan 0.000 0.406 53 A N 0.250 123.108 122.820 0.064 0.000 2.612 53 A HA 0.712 5.030 4.320 -0.004 0.000 0.293 53 A C -1.060 176.542 177.584 0.030 0.000 1.075 53 A CA -1.066 50.998 52.037 0.045 0.000 0.680 53 A CB 1.692 20.711 19.000 0.031 0.000 1.279 53 A HN 0.158 nan 8.150 nan 0.000 0.411 54 K N 1.167 121.589 120.400 0.036 0.000 2.426 54 K HA 0.650 4.968 4.320 -0.004 0.000 0.254 54 K C -0.997 175.628 176.600 0.043 0.000 0.936 54 K CA -0.293 56.015 56.287 0.035 0.000 0.801 54 K CB 2.011 34.534 32.500 0.038 0.000 1.139 54 K HN 0.715 nan 8.250 nan 0.000 0.424 55 I N -1.064 119.528 120.570 0.038 0.000 2.740 55 I HA 0.703 4.870 4.170 -0.004 0.000 0.303 55 I C -0.127 176.014 176.117 0.040 0.000 1.044 55 I CA -1.179 60.148 61.300 0.045 0.000 1.064 55 I CB 1.966 39.990 38.000 0.041 0.000 1.249 55 I HN 0.542 nan 8.210 nan 0.000 0.433 56 A N 2.773 125.619 122.820 0.043 0.000 2.386 56 A HA 0.203 4.520 4.320 -0.004 0.000 0.246 56 A C -0.136 177.469 177.584 0.034 0.000 1.089 56 A CA -0.290 51.768 52.037 0.035 0.000 0.790 56 A CB -0.066 18.954 19.000 0.032 0.000 1.042 56 A HN 0.820 nan 8.150 nan 0.000 0.497 57 D N 0.145 120.562 120.400 0.030 0.000 2.488 57 D HA 0.230 4.867 4.640 -0.004 0.000 0.238 57 D C -0.253 176.069 176.300 0.036 0.000 1.138 57 D CA 0.513 54.532 54.000 0.031 0.000 0.873 57 D CB 0.675 41.491 40.800 0.027 0.000 1.183 57 D HN 0.133 nan 8.370 nan 0.000 0.458 58 V N 2.722 122.660 119.914 0.041 0.000 2.383 58 V HA 0.095 4.213 4.120 -0.004 0.000 0.275 58 V C 0.300 176.421 176.094 0.046 0.000 1.036 58 V CA -0.583 61.746 62.300 0.049 0.000 0.889 58 V CB 1.347 33.208 31.823 0.062 0.000 0.985 58 V HN 0.373 nan 8.190 nan 0.000 0.459 59 Q N 4.811 124.637 119.800 0.043 0.000 2.368 59 Q HA 0.478 4.816 4.340 -0.004 0.000 0.256 59 Q C -0.930 175.097 176.000 0.044 0.000 0.980 59 Q CA -0.106 55.721 55.803 0.041 0.000 0.887 59 Q CB 1.085 29.844 28.738 0.035 0.000 1.221 59 Q HN 0.720 nan 8.270 nan 0.000 0.458 60 L N 7.048 128.304 121.223 0.055 0.000 2.380 60 L HA 0.398 4.736 4.340 -0.004 0.000 0.273 60 L C -1.649 175.267 176.870 0.076 0.000 1.138 60 L CA -1.755 53.127 54.840 0.071 0.000 0.832 60 L CB 0.446 42.572 42.059 0.112 0.000 1.124 60 L HN 0.631 nan 8.230 nan 0.000 0.454 61 P HA -0.026 nan 4.420 nan 0.000 0.272 61 P C -0.946 176.440 177.300 0.142 0.000 1.240 61 P CA -0.539 62.578 63.100 0.028 0.000 0.791 61 P CB 0.681 32.327 31.700 -0.090 0.000 0.978 62 Q N 0.505 120.369 119.800 0.108 0.000 2.293 62 Q HA 0.324 4.662 4.340 -0.004 0.000 0.263 62 Q C 0.385 176.484 176.000 0.166 0.000 1.002 62 Q CA 0.331 56.207 55.803 0.121 0.000 0.910 62 Q CB 0.626 29.419 28.738 0.092 0.000 1.185 62 Q HN 0.654 nan 8.270 nan 0.000 0.401 63 G N 1.734 110.613 108.800 0.131 0.000 2.702 63 G HA2 0.591 4.549 3.960 -0.004 0.000 0.254 63 G HA3 0.591 4.549 3.960 -0.004 0.000 0.254 63 G C -0.523 174.318 174.900 -0.099 0.000 1.380 63 G CA -0.143 45.011 45.100 0.090 0.000 1.042 63 G HN 0.538 nan 8.290 nan 0.000 0.557 64 V N -3.668 116.150 119.914 -0.160 0.000 2.881 64 V HA 0.712 4.830 4.120 -0.004 0.000 0.316 64 V C -1.104 174.821 176.094 -0.281 0.000 1.070 64 V CA -1.520 60.712 62.300 -0.114 0.000 0.976 64 V CB 1.604 33.423 31.823 -0.007 0.000 1.038 64 V HN 0.600 nan 8.190 nan 0.000 0.446 65 W N 1.917 123.212 121.300 -0.009 0.000 2.365 65 W HA 0.662 5.321 4.660 -0.003 0.000 0.316 65 W C 0.250 176.782 176.519 0.021 0.000 1.164 65 W CA 0.287 57.629 57.345 -0.005 0.000 1.204 65 W CB 0.550 30.007 29.460 -0.006 0.000 1.213 65 W HN 0.882 nan 8.180 nan 0.000 0.539 66 H N 1.436 120.549 119.070 0.071 0.000 2.985 66 H HA 0.382 4.936 4.556 -0.003 0.000 0.360 66 H C -1.543 173.821 175.328 0.061 0.000 1.221 66 H CA -0.800 55.231 56.048 -0.029 0.000 1.121 66 H CB 2.386 31.974 29.762 -0.290 0.000 1.854 66 H HN 0.558 nan 8.280 nan 0.000 0.551 67 E N 2.223 122.101 120.200 -0.536 0.000 2.246 67 E HA 0.301 4.649 4.350 -0.004 0.000 0.266 67 E C -1.617 174.902 176.600 -0.135 0.000 0.880 67 E CA -0.686 55.616 56.400 -0.163 0.000 0.762 67 E CB 1.623 31.259 29.700 -0.107 0.000 1.180 67 E HN 0.695 nan 8.360 nan 0.000 0.416 68 D N 1.783 122.323 120.400 0.233 0.000 2.579 68 D HA 0.199 4.836 4.640 -0.004 0.000 0.257 68 D C 0.119 176.597 176.300 0.296 0.000 1.176 68 D CA -0.621 53.599 54.000 0.367 0.000 0.914 68 D CB 0.841 42.067 40.800 0.710 0.000 1.431 68 D HN 0.185 nan 8.370 nan 0.000 0.454 69 E N -0.384 119.939 120.200 0.204 0.000 2.274 69 E HA 0.067 4.415 4.350 -0.004 0.000 0.194 69 E C 1.044 177.626 176.600 -0.029 0.000 0.996 69 E CA 0.791 57.195 56.400 0.007 0.000 0.840 69 E CB -0.420 29.186 29.700 -0.157 0.000 0.772 69 E HN 0.451 nan 8.360 nan 0.000 0.491 70 F N -0.816 119.244 119.950 0.183 0.000 2.060 70 F HA -0.117 4.408 4.527 -0.003 0.000 0.295 70 F C 1.197 176.953 175.800 -0.073 0.000 1.120 70 F CA 1.099 59.170 58.000 0.118 0.000 1.205 70 F CB -0.239 39.001 39.000 0.400 0.000 0.986 70 F HN 0.027 nan 8.300 nan 0.000 0.470 71 Y N -0.549 119.913 120.300 0.270 0.000 2.641 71 Y HA 0.466 5.014 4.550 -0.004 0.000 0.248 71 Y C 1.234 177.204 175.900 0.117 0.000 1.170 71 Y CA -0.325 57.836 58.100 0.101 0.000 1.201 71 Y CB 0.228 38.648 38.460 -0.068 0.000 1.232 71 Y HN 0.219 nan 8.280 nan 0.000 0.537 72 G N 1.289 110.254 108.800 0.275 0.000 2.561 72 G HA2 -0.381 3.576 3.960 -0.004 0.000 0.289 72 G HA3 -0.381 3.576 3.960 -0.004 0.000 0.289 72 G C 0.095 175.134 174.900 0.232 0.000 1.169 72 G CA 0.076 45.293 45.100 0.195 0.000 0.980 72 G HN 0.276 nan 8.290 nan 0.000 0.550 73 K N 1.144 121.666 120.400 0.205 0.000 2.316 73 K HA 0.539 4.857 4.320 -0.004 0.000 0.289 73 K C -0.549 176.281 176.600 0.384 0.000 1.070 73 K CA 0.391 56.841 56.287 0.272 0.000 0.928 73 K CB 0.053 32.674 32.500 0.202 0.000 1.039 73 K HN 0.533 nan 8.250 nan 0.000 0.480 74 S N 2.840 118.755 115.700 0.359 0.000 2.595 74 S HA 0.176 4.643 4.470 -0.004 0.000 0.281 74 S C -1.363 173.071 174.600 -0.277 0.000 1.117 74 S CA -0.897 57.383 58.200 0.133 0.000 0.873 74 S CB 1.713 64.986 63.200 0.121 0.000 1.108 74 S HN 0.695 nan 8.310 nan 0.000 0.477 75 E N 1.939 121.666 120.200 -0.788 0.000 2.194 75 E HA 0.503 4.850 4.350 -0.004 0.000 0.284 75 E C -0.710 175.472 176.600 -0.697 0.000 1.035 75 E CA -0.429 55.291 56.400 -1.135 0.000 0.836 75 E CB 0.362 29.293 29.700 -1.281 0.000 1.070 75 E HN 0.585 nan 8.360 nan 0.000 0.401 76 I N 0.657 120.854 120.570 -0.621 0.000 3.108 76 I HA 0.532 4.700 4.170 -0.004 0.000 0.312 76 I C -1.424 174.408 176.117 -0.476 0.000 1.095 76 I CA -1.117 59.852 61.300 -0.553 0.000 1.000 76 I CB 1.488 39.191 38.000 -0.496 0.000 1.229 76 I HN 0.301 nan 8.210 nan 0.000 0.454 77 Y N 1.366 121.577 120.300 -0.148 0.000 2.376 77 Y HA 0.703 5.251 4.550 -0.003 0.000 0.340 77 Y C -0.146 175.742 175.900 -0.020 0.000 0.965 77 Y CA -0.859 57.178 58.100 -0.106 0.000 1.078 77 Y CB 1.801 40.172 38.460 -0.147 0.000 1.193 77 Y HN 0.456 nan 8.280 nan 0.000 0.452 78 R N 0.796 121.395 120.500 0.165 0.000 2.912 78 R HA 0.406 4.744 4.340 -0.004 0.000 0.262 78 R C -0.461 175.903 176.300 0.106 0.000 1.057 78 R CA -0.665 55.518 56.100 0.138 0.000 0.981 78 R CB 1.649 32.005 30.300 0.094 0.000 1.201 78 R HN 0.735 nan 8.270 nan 0.000 0.484 79 D N -0.191 120.268 120.400 0.099 0.000 3.958 79 D HA -0.262 4.375 4.640 -0.004 0.000 0.210 79 D C 0.060 176.400 176.300 0.068 0.000 1.329 79 D CA 2.036 56.078 54.000 0.070 0.000 2.355 79 D CB -0.328 40.502 40.800 0.050 0.000 1.233 79 D HN 0.564 nan 8.370 nan 0.000 0.407 80 R N -0.003 120.533 120.500 0.060 0.000 2.664 80 R HA 0.505 4.843 4.340 -0.004 0.000 0.260 80 R C -2.310 173.993 176.300 0.005 0.000 1.062 80 R CA -0.706 55.429 56.100 0.059 0.000 0.902 80 R CB 1.009 31.331 30.300 0.036 0.000 1.258 80 R HN 0.104 nan 8.270 nan 0.000 0.465 81 L N 2.176 123.420 121.223 0.036 0.000 2.381 81 L HA 0.598 4.936 4.340 -0.004 0.000 0.274 81 L C -1.427 175.496 176.870 0.089 0.000 0.988 81 L CA 0.155 54.936 54.840 -0.098 0.000 0.824 81 L CB 2.364 44.248 42.059 -0.291 0.000 1.263 81 L HN 0.663 nan 8.230 nan 0.000 0.410 82 T N 6.158 120.707 114.554 -0.009 0.000 2.792 82 T HA 0.643 4.990 4.350 -0.004 0.000 0.280 82 T C -1.221 173.503 174.700 0.041 0.000 0.990 82 T CA -0.174 61.952 62.100 0.043 0.000 0.960 82 T CB 1.152 70.018 68.868 -0.003 0.000 0.939 82 T HN 0.470 nan 8.240 nan 0.000 0.439 83 L N 7.016 128.313 121.223 0.123 0.000 2.457 83 L HA 0.496 4.834 4.340 -0.004 0.000 0.266 83 L C -2.554 174.373 176.870 0.095 0.000 0.979 83 L CA -2.044 52.868 54.840 0.121 0.000 0.857 83 L CB 1.717 43.924 42.059 0.248 0.000 1.213 83 L HN 0.310 nan 8.230 nan 0.000 0.418 84 P HA 0.316 nan 4.420 nan 0.000 0.279 84 P C -1.220 176.115 177.300 0.059 0.000 1.239 84 P CA -0.236 62.893 63.100 0.048 0.000 0.789 84 P CB 2.017 33.736 31.700 0.031 0.000 0.933 85 V N 2.739 122.688 119.914 0.059 0.000 2.709 85 V HA 0.325 4.442 4.120 -0.004 0.000 0.308 85 V C 0.166 176.295 176.094 0.059 0.000 1.062 85 V CA -0.382 61.955 62.300 0.062 0.000 0.901 85 V CB 2.256 34.120 31.823 0.069 0.000 1.003 85 V HN 0.486 nan 8.190 nan 0.000 0.425 86 T N 5.816 120.406 114.554 0.059 0.000 2.743 86 T HA 0.568 4.915 4.350 -0.004 0.000 0.292 86 T C -0.078 174.673 174.700 0.085 0.000 0.972 86 T CA -0.026 62.117 62.100 0.072 0.000 0.967 86 T CB 0.361 69.262 68.868 0.056 0.000 0.926 86 T HN 0.402 nan 8.240 nan 0.000 0.459 87 I N 4.319 124.955 120.570 0.111 0.000 2.291 87 I HA 0.199 4.367 4.170 -0.004 0.000 0.292 87 I C 1.091 177.334 176.117 0.210 0.000 1.064 87 I CA -0.580 60.781 61.300 0.102 0.000 1.269 87 I CB 0.712 38.736 38.000 0.040 0.000 1.418 87 I HN 0.564 nan 8.210 nan 0.000 0.485 88 N N 3.930 122.730 118.700 0.166 0.000 2.376 88 N HA -0.044 4.694 4.740 -0.004 0.000 0.177 88 N C 0.494 176.116 175.510 0.187 0.000 1.024 88 N CA 0.802 53.976 53.050 0.207 0.000 0.893 88 N CB 0.274 38.821 38.487 0.100 0.000 0.980 88 N HN 0.581 nan 8.380 nan 0.000 0.439 89 Q N -0.204 119.653 119.800 0.094 0.000 2.438 89 Q HA 0.566 4.904 4.340 -0.004 0.000 0.272 89 Q C -2.197 173.817 176.000 0.024 0.000 0.994 89 Q CA -0.570 55.263 55.803 0.050 0.000 0.887 89 Q CB 2.405 31.176 28.738 0.055 0.000 1.432 89 Q HN 0.037 nan 8.270 nan 0.000 0.392 90 A N 2.151 124.973 122.820 0.003 0.000 2.480 90 A HA 0.599 4.916 4.320 -0.004 0.000 0.289 90 A C -0.518 177.069 177.584 0.005 0.000 1.044 90 A CA -0.063 51.980 52.037 0.009 0.000 0.761 90 A CB 0.933 19.928 19.000 -0.009 0.000 1.289 90 A HN 0.790 nan 8.150 nan 0.000 0.401 91 S N 1.550 117.264 115.700 0.022 0.000 2.634 91 S HA 0.717 5.185 4.470 -0.004 0.000 0.261 91 S C 0.705 175.298 174.600 -0.012 0.000 1.271 91 S CA 0.005 58.204 58.200 -0.002 0.000 0.985 91 S CB 1.014 64.206 63.200 -0.014 0.000 0.968 91 S HN 2.138 nan 8.310 nan 0.000 0.568 92 A N -0.055 122.747 122.820 -0.030 0.000 2.492 92 A HA 0.533 4.851 4.320 -0.004 0.000 0.254 92 A C 1.430 178.995 177.584 -0.033 0.000 1.091 92 A CA 0.033 52.053 52.037 -0.028 0.000 0.768 92 A CB -1.482 17.499 19.000 -0.031 0.000 1.028 92 A HN 2.348 nan 8.150 nan 0.000 0.498 93 G N 0.899 109.692 108.800 -0.012 0.000 2.157 93 G HA2 0.156 4.114 3.960 -0.004 0.000 0.239 93 G HA3 0.156 4.114 3.960 -0.004 0.000 0.239 93 G C 0.607 175.528 174.900 0.036 0.000 0.982 93 G CA 0.346 45.446 45.100 -0.000 0.000 0.650 93 G HN 2.141 nan 8.290 nan 0.000 0.527 94 A N -0.036 122.812 122.820 0.046 0.000 2.448 94 A HA 0.746 5.064 4.320 -0.004 0.000 0.239 94 A C 0.901 178.508 177.584 0.039 0.000 1.080 94 A CA 1.560 53.651 52.037 0.089 0.000 0.779 94 A CB 0.339 19.381 19.000 0.070 0.000 1.026 94 A HN 1.987 nan 8.150 nan 0.000 0.499 95 T N -1.520 113.050 114.554 0.027 0.000 2.841 95 T HA 0.603 4.951 4.350 -0.004 0.000 0.296 95 T C -1.082 173.595 174.700 -0.039 0.000 1.166 95 T CA -0.657 61.429 62.100 -0.023 0.000 1.007 95 T CB 1.156 70.011 68.868 -0.022 0.000 1.253 95 T HN 1.011 nan 8.240 nan 0.000 0.511 96 L N 1.269 122.453 121.223 -0.065 0.000 2.376 96 L HA 0.630 4.968 4.340 -0.004 0.000 0.275 96 L C -0.408 176.432 176.870 -0.051 0.000 0.987 96 L CA -0.111 54.700 54.840 -0.049 0.000 0.828 96 L CB 2.017 44.048 42.059 -0.046 0.000 1.249 96 L HN 0.958 nan 8.230 nan 0.000 0.409 97 T N 4.528 119.062 114.554 -0.034 0.000 2.728 97 T HA 0.495 4.842 4.350 -0.004 0.000 0.296 97 T C -0.386 174.308 174.700 -0.010 0.000 0.940 97 T CA -0.230 61.849 62.100 -0.035 0.000 1.013 97 T CB 0.693 69.540 68.868 -0.034 0.000 0.912 97 T HN 0.317 nan 8.240 nan 0.000 0.484 98 V N 4.735 124.635 119.914 -0.022 0.000 2.357 98 V HA 0.440 4.557 4.120 -0.004 0.000 0.284 98 V C 0.347 176.471 176.094 0.051 0.000 1.018 98 V CA -0.669 61.656 62.300 0.042 0.000 0.841 98 V CB 1.529 33.351 31.823 -0.001 0.000 0.991 98 V HN 0.891 nan 8.190 nan 0.000 0.437 99 T N 5.398 120.006 114.554 0.089 0.000 2.856 99 T HA 0.812 5.159 4.350 -0.004 0.000 0.283 99 T C -0.973 173.787 174.700 0.101 0.000 1.008 99 T CA -0.358 61.730 62.100 -0.020 0.000 0.997 99 T CB 1.361 70.192 68.868 -0.061 0.000 0.992 99 T HN 0.714 nan 8.240 nan 0.000 0.454 100 Y N -0.214 120.051 120.300 -0.059 0.000 2.689 100 Y HA 0.740 5.287 4.550 -0.004 0.000 0.333 100 Y C -1.105 174.697 175.900 -0.163 0.000 1.208 100 Y CA -1.331 56.693 58.100 -0.126 0.000 1.055 100 Y CB 1.616 39.977 38.460 -0.166 0.000 1.304 100 Y HN 0.584 nan 8.280 nan 0.000 0.455 101 Q N 1.108 120.868 119.800 -0.066 0.000 2.309 101 Q HA 0.701 5.039 4.340 -0.004 0.000 0.273 101 Q C -1.540 174.310 176.000 -0.250 0.000 1.040 101 Q CA -0.686 55.042 55.803 -0.125 0.000 0.834 101 Q CB 2.583 31.316 28.738 -0.008 0.000 1.345 101 Q HN 1.241 nan 8.270 nan 0.000 0.414 102 G N 0.886 109.451 108.800 -0.393 0.000 2.658 102 G HA2 0.749 4.707 3.960 -0.004 0.000 0.292 102 G HA3 0.749 4.707 3.960 -0.004 0.000 0.292 102 G C -1.100 173.728 174.900 -0.120 0.000 1.320 102 G CA -0.416 44.367 45.100 -0.528 0.000 0.933 102 G HN 0.749 nan 8.290 nan 0.000 0.476 103 c N -0.922 117.410 118.600 -0.447 0.000 3.213 103 c HA 0.932 5.500 4.570 -0.004 0.000 0.319 103 c C 0.379 174.060 174.090 -0.681 0.000 1.386 103 c CA -0.520 55.456 56.329 -0.588 0.000 1.494 103 c CB 1.391 43.337 42.510 -0.939 0.000 1.905 103 c HN 1.092 nan 8.230 nan 0.000 0.456 104 A N 0.498 122.822 122.820 -0.827 0.000 2.330 104 A HA 0.544 4.861 4.320 -0.004 0.000 0.327 104 A C 0.545 177.780 177.584 -0.581 0.000 1.155 104 A CA -0.162 51.316 52.037 -0.931 0.000 0.803 104 A CB 0.384 18.503 19.000 -1.467 0.000 1.208 104 A HN 0.909 nan 8.150 nan 0.000 0.477 105 D N 2.138 122.312 120.400 -0.377 0.000 2.218 105 D HA -0.130 4.508 4.640 -0.004 0.000 0.204 105 D C 2.034 178.288 176.300 -0.078 0.000 0.976 105 D CA 1.629 55.589 54.000 -0.067 0.000 0.853 105 D CB -0.068 40.715 40.800 -0.029 0.000 0.939 105 D HN 0.680 nan 8.370 nan 0.000 0.481 106 A N 0.189 122.890 122.820 -0.197 0.000 2.076 106 A HA 0.129 4.447 4.320 -0.004 0.000 0.220 106 A C 1.659 179.270 177.584 0.044 0.000 1.160 106 A CA 1.719 53.723 52.037 -0.054 0.000 0.653 106 A CB -0.202 18.794 19.000 -0.007 0.000 0.801 106 A HN 0.330 nan 8.150 nan 0.000 0.455 107 G N -1.991 106.816 108.800 0.011 0.000 2.338 107 G HA2 0.225 4.183 3.960 -0.004 0.000 0.115 107 G HA3 0.225 4.183 3.960 -0.004 0.000 0.115 107 G C -0.299 174.800 174.900 0.332 0.000 1.053 107 G CA -0.214 44.991 45.100 0.175 0.000 0.733 107 G HN 1.664 nan 8.290 nan 0.000 0.482 108 F N -1.908 118.139 119.950 0.163 0.000 2.703 108 F HA 0.756 5.281 4.527 -0.004 0.000 0.308 108 F C -0.634 175.105 175.800 -0.102 0.000 1.126 108 F CA -1.980 56.100 58.000 0.134 0.000 0.959 108 F CB 0.483 39.460 39.000 -0.039 0.000 1.297 108 F HN 0.235 nan 8.300 nan 0.000 0.441 109 c N 2.130 120.762 118.600 0.053 0.000 2.456 109 c HA 0.678 5.246 4.570 -0.004 0.000 0.325 109 c C -0.567 173.599 174.090 0.126 0.000 1.217 109 c CA -0.658 55.562 56.329 -0.182 0.000 1.687 109 c CB 0.934 43.086 42.510 -0.597 0.000 2.270 109 c HN 0.781 nan 8.230 nan 0.000 0.499 110 Y N 2.924 123.365 120.300 0.236 0.000 2.326 110 Y HA 0.379 4.926 4.550 -0.004 0.000 0.324 110 Y C -1.383 174.602 175.900 0.142 0.000 1.291 110 Y CA -1.409 56.867 58.100 0.292 0.000 1.348 110 Y CB 0.427 39.096 38.460 0.349 0.000 1.294 110 Y HN 0.510 nan 8.280 nan 0.000 0.525 111 P HA 0.197 nan 4.420 nan 0.000 0.276 111 P C -2.712 174.633 177.300 0.075 0.000 1.261 111 P CA -1.711 61.480 63.100 0.152 0.000 0.800 111 P CB 0.433 32.208 31.700 0.126 0.000 1.066 112 P HA 0.201 nan 4.420 nan 0.000 0.269 112 P C -0.327 176.860 177.300 -0.189 0.000 1.209 112 P CA 0.469 63.505 63.100 -0.105 0.000 0.776 112 P CB 0.401 32.056 31.700 -0.075 0.000 0.876 113 E N 0.600 120.541 120.200 -0.431 0.000 2.256 113 E HA 0.466 4.814 4.350 -0.004 0.000 0.267 113 E C -1.102 175.153 176.600 -0.575 0.000 0.892 113 E CA -0.619 55.490 56.400 -0.485 0.000 0.775 113 E CB 1.193 30.542 29.700 -0.585 0.000 1.207 113 E HN 0.256 nan 8.360 nan 0.000 0.420 114 T N 3.715 118.076 114.554 -0.322 0.000 2.824 114 T HA 0.426 4.774 4.350 -0.004 0.000 0.282 114 T C -0.969 173.630 174.700 -0.168 0.000 0.993 114 T CA -0.915 61.048 62.100 -0.228 0.000 0.967 114 T CB 1.051 69.840 68.868 -0.132 0.000 0.960 114 T HN 0.181 nan 8.240 nan 0.000 0.441 115 K N 2.271 122.571 120.400 -0.166 0.000 2.316 115 K HA 0.566 4.884 4.320 -0.004 0.000 0.251 115 K C -0.643 175.897 176.600 -0.101 0.000 0.934 115 K CA -0.738 55.466 56.287 -0.139 0.000 0.802 115 K CB 2.187 34.493 32.500 -0.324 0.000 1.171 115 K HN 0.477 nan 8.250 nan 0.000 0.426 116 T N 1.574 116.093 114.554 -0.058 0.000 2.756 116 T HA 0.287 4.635 4.350 -0.004 0.000 0.290 116 T C -0.138 174.492 174.700 -0.118 0.000 0.985 116 T CA -0.549 61.509 62.100 -0.070 0.000 0.955 116 T CB 0.933 69.775 68.868 -0.044 0.000 0.930 116 T HN 0.120 nan 8.240 nan 0.000 0.451 117 V N 7.539 127.330 119.914 -0.204 0.000 2.383 117 V HA 0.342 4.460 4.120 -0.004 0.000 0.275 117 V C -1.930 173.965 176.094 -0.332 0.000 1.036 117 V CA -2.119 59.893 62.300 -0.479 0.000 0.889 117 V CB 1.054 32.519 31.823 -0.597 0.000 0.985 117 V HN 0.679 nan 8.190 nan 0.000 0.459 118 P HA 0.285 nan 4.420 nan 0.000 0.282 118 P C -0.780 176.470 177.300 -0.084 0.000 1.274 118 P CA -0.166 62.872 63.100 -0.102 0.000 0.770 118 P CB 0.959 32.654 31.700 -0.009 0.000 0.867 119 L N 2.496 123.687 121.223 -0.053 0.000 2.312 119 L HA 0.260 4.598 4.340 -0.004 0.000 0.281 119 L C 1.036 177.905 176.870 -0.002 0.000 1.070 119 L CA -0.460 54.364 54.840 -0.026 0.000 0.805 119 L CB 0.862 42.906 42.059 -0.024 0.000 1.174 119 L HN 0.330 nan 8.230 nan 0.000 0.434 120 S N 1.611 117.315 115.700 0.007 0.000 2.565 120 S HA 0.065 4.533 4.470 -0.004 0.000 0.276 120 S C -0.011 174.574 174.600 -0.025 0.000 1.326 120 S CA -0.529 57.670 58.200 -0.001 0.000 1.045 120 S CB 0.932 64.133 63.200 0.003 0.000 0.918 120 S HN 0.567 nan 8.310 nan 0.000 0.505 121 E N 1.607 121.791 120.200 -0.026 0.000 2.442 121 E HA 0.152 4.500 4.350 -0.004 0.000 0.262 121 E C -1.283 175.275 176.600 -0.070 0.000 1.004 121 E CA 0.045 56.423 56.400 -0.037 0.000 0.928 121 E CB 0.412 30.095 29.700 -0.028 0.000 0.937 121 E HN 0.293 nan 8.360 nan 0.000 0.446 122 V N 5.360 125.221 119.914 -0.087 0.000 2.569 122 V HA 0.160 4.277 4.120 -0.004 0.000 0.301 122 V C -0.489 175.551 176.094 -0.091 0.000 1.044 122 V CA -0.942 61.259 62.300 -0.165 0.000 0.874 122 V CB 1.874 33.530 31.823 -0.278 0.000 1.002 122 V HN 0.520 nan 8.190 nan 0.000 0.424 123 V N 4.441 124.320 119.914 -0.059 0.000 2.530 123 V HA 0.551 4.669 4.120 -0.004 0.000 0.282 123 V C 1.099 177.239 176.094 0.076 0.000 1.048 123 V CA 0.060 62.366 62.300 0.010 0.000 0.997 123 V CB 1.277 33.112 31.823 0.020 0.000 0.987 123 V HN 1.077 nan 8.190 nan 0.000 0.477 124 A N 5.312 128.180 122.820 0.080 0.000 2.532 124 A HA 0.324 4.642 4.320 -0.004 0.000 0.248 124 A C 0.698 178.353 177.584 0.117 0.000 1.118 124 A CA 0.459 52.563 52.037 0.113 0.000 0.805 124 A CB -0.209 18.830 19.000 0.066 0.000 1.068 124 A HN 1.108 nan 8.150 nan 0.000 0.518 125 N N 0.000 118.750 118.700 0.084 0.000 1.763 125 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 125 N CA 0.000 53.066 53.050 0.026 0.000 0.885 125 N CB 0.000 38.500 38.487 0.021 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667