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 1z5y_1_D DATA FIRST_RESID 8 DATA SEQUENCE RSQFVPADQA FAFDFQQNQH DLNLTWQIKD GYYLYRKQIR ITPEHAKIAD DATA SEQUENCE VQLPQGVWHE DEFYGKSEIY RDRLTLPVTI NQASAGATLT VTYQGSADAG DATA SEQUENCE FCYPPETKTV PLSEVVAN 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.258 176.300 -0.069 0.000 0.893 8 R CA 0.000 56.075 56.100 -0.043 0.000 0.921 8 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 9 S N 2.547 118.206 115.700 -0.069 0.000 2.549 9 S HA 0.009 4.507 4.470 0.046 0.000 0.286 9 S C 1.206 175.699 174.600 -0.178 0.000 1.314 9 S CA 0.048 58.182 58.200 -0.110 0.000 1.062 9 S CB 0.821 63.975 63.200 -0.076 0.000 0.865 9 S HN 0.308 nan 8.310 nan 0.000 0.498 10 Q N 3.100 122.681 119.800 -0.364 0.000 2.360 10 Q HA 0.164 4.531 4.340 0.046 0.000 0.202 10 Q C -0.937 174.708 176.000 -0.592 0.000 0.915 10 Q CA 0.280 55.785 55.803 -0.496 0.000 0.943 10 Q CB 0.006 28.345 28.738 -0.665 0.000 1.064 10 Q HN 0.587 nan 8.270 nan 0.000 0.511 11 F N 2.470 122.364 119.950 -0.094 0.000 2.347 11 F HA 0.309 4.863 4.527 0.045 0.000 0.366 11 F C 0.292 176.127 175.800 0.058 0.000 1.107 11 F CA -1.729 56.258 58.000 -0.021 0.000 1.058 11 F CB 1.279 39.977 39.000 -0.502 0.000 1.236 11 F HN -0.103 nan 8.300 nan 0.000 0.456 12 V N 1.751 121.862 119.914 0.328 0.000 3.185 12 V HA 0.495 4.642 4.120 0.046 0.000 0.305 12 V C -2.356 173.861 176.094 0.205 0.000 1.090 12 V CA -2.034 60.357 62.300 0.153 0.000 1.107 12 V CB 0.133 31.956 31.823 -0.000 0.000 1.061 12 V HN 0.449 nan 8.190 nan 0.000 0.480 13 P HA 0.162 nan 4.420 nan 0.000 0.266 13 P C 0.738 178.064 177.300 0.044 0.000 1.193 13 P CA 0.806 63.995 63.100 0.150 0.000 0.770 13 P CB 0.543 32.291 31.700 0.081 0.000 0.836 14 A N 3.111 125.993 122.820 0.103 0.000 1.892 14 A HA -0.250 4.097 4.320 0.046 0.000 0.218 14 A C 1.681 179.248 177.584 -0.028 0.000 1.188 14 A CA 2.052 54.032 52.037 -0.095 0.000 0.631 14 A CB -1.289 17.791 19.000 0.132 0.000 0.822 14 A HN 0.534 nan 8.150 nan 0.000 0.447 15 D N -0.763 119.671 120.400 0.057 0.000 2.351 15 D HA -0.105 4.562 4.640 0.046 0.000 0.216 15 D C 1.989 178.289 176.300 -0.001 0.000 0.968 15 D CA 1.062 55.113 54.000 0.084 0.000 0.899 15 D CB -0.186 40.671 40.800 0.095 0.000 0.907 15 D HN 0.689 nan 8.370 nan 0.000 0.514 16 Q N -0.240 119.502 119.800 -0.097 0.000 2.297 16 Q HA 0.150 4.517 4.340 0.046 0.000 0.203 16 Q C 2.099 177.905 176.000 -0.323 0.000 0.931 16 Q CA 0.642 56.354 55.803 -0.151 0.000 0.885 16 Q CB 0.240 28.902 28.738 -0.127 0.000 0.991 16 Q HN 0.164 nan 8.270 nan 0.000 0.498 17 A N 0.294 122.759 122.820 -0.592 0.000 1.970 17 A HA -0.006 4.341 4.320 0.046 0.000 0.216 17 A C 0.261 177.223 177.584 -1.037 0.000 1.170 17 A CA 0.785 52.133 52.037 -1.149 0.000 0.645 17 A CB 0.159 18.010 19.000 -1.916 0.000 0.816 17 A HN 0.239 nan 8.150 nan 0.000 0.447 18 F N -0.237 119.627 119.950 -0.143 0.000 2.564 18 F HA 0.594 5.148 4.527 0.045 0.000 0.368 18 F C 0.323 176.205 175.800 0.135 0.000 1.127 18 F CA -1.284 56.748 58.000 0.053 0.000 1.170 18 F CB 0.766 39.849 39.000 0.138 0.000 1.397 18 F HN 0.130 nan 8.300 nan 0.000 0.493 19 A N 3.313 126.250 122.820 0.195 0.000 2.310 19 A HA 0.484 4.831 4.320 0.046 0.000 0.300 19 A C -0.855 176.800 177.584 0.119 0.000 1.269 19 A CA -0.273 51.842 52.037 0.130 0.000 0.909 19 A CB -0.252 18.768 19.000 0.034 0.000 1.144 19 A HN 0.566 nan 8.150 nan 0.000 0.540 20 F N 2.762 122.649 119.950 -0.105 0.000 2.385 20 F HA 0.631 5.165 4.527 0.011 0.000 0.336 20 F C -0.156 175.486 175.800 -0.263 0.000 1.100 20 F CA -0.220 57.542 58.000 -0.397 0.000 1.116 20 F CB 1.147 39.881 39.000 -0.443 0.000 1.166 20 F HN 0.587 nan 8.300 nan 0.000 0.511 21 D N 3.594 123.298 120.400 -1.161 0.000 2.615 21 D HA 0.493 5.160 4.640 0.046 0.000 0.267 21 D C -1.649 174.062 176.300 -0.983 0.000 1.236 21 D CA -0.135 53.342 54.000 -0.873 0.000 0.839 21 D CB 1.880 42.382 40.800 -0.497 0.000 1.380 21 D HN 0.346 nan 8.370 nan 0.000 0.433 22 F N -0.728 118.821 119.950 -0.668 0.000 2.686 22 F HA 0.691 5.226 4.527 0.014 0.000 0.311 22 F C -1.615 174.027 175.800 -0.262 0.000 1.128 22 F CA -0.761 56.955 58.000 -0.474 0.000 0.946 22 F CB 1.622 40.383 39.000 -0.399 0.000 1.336 22 F HN 0.208 nan 8.300 nan 0.000 0.457 23 Q N 2.032 121.811 119.800 -0.035 0.000 2.281 23 Q HA 0.300 4.668 4.340 0.046 0.000 0.263 23 Q C -2.053 173.984 176.000 0.062 0.000 0.989 23 Q CA -0.601 55.158 55.803 -0.074 0.000 0.852 23 Q CB 2.681 31.340 28.738 -0.132 0.000 1.337 23 Q HN 0.912 nan 8.270 nan 0.000 0.418 24 Q N 2.558 122.411 119.800 0.088 0.000 2.345 24 Q HA 0.522 4.889 4.340 0.046 0.000 0.268 24 Q C -1.500 174.517 176.000 0.028 0.000 1.054 24 Q CA -0.589 55.257 55.803 0.072 0.000 0.835 24 Q CB 1.498 30.293 28.738 0.095 0.000 1.339 24 Q HN 0.552 nan 8.270 nan 0.000 0.447 25 N N 3.009 121.720 118.700 0.018 0.000 2.653 25 N HA 0.126 4.893 4.740 0.046 0.000 0.261 25 N C -0.938 174.575 175.510 0.005 0.000 1.216 25 N CA -0.021 53.033 53.050 0.007 0.000 0.784 25 N CB 0.542 39.034 38.487 0.008 0.000 1.327 25 N HN 0.780 nan 8.380 nan 0.000 0.539 26 Q N 0.910 120.694 119.800 -0.028 0.000 1.881 26 Q HA -0.305 4.063 4.340 0.046 0.000 0.372 26 Q C 0.430 176.355 176.000 -0.124 0.000 0.737 26 Q CA 1.607 57.352 55.803 -0.098 0.000 0.914 26 Q CB -1.310 27.395 28.738 -0.056 0.000 2.970 26 Q HN 0.775 nan 8.270 nan 0.000 0.753 27 H N 1.579 120.657 119.070 0.014 0.000 2.547 27 H HA 0.094 4.674 4.556 0.039 0.000 0.272 27 H C -0.113 175.224 175.328 0.016 0.000 0.989 27 H CA 0.916 56.973 56.048 0.015 0.000 1.214 27 H CB 0.285 30.054 29.762 0.013 0.000 1.389 27 H HN 0.248 nan 8.280 nan 0.000 0.577 28 D N 1.251 121.718 120.400 0.112 0.000 2.233 28 D HA 0.237 4.904 4.640 0.046 0.000 0.240 28 D C -0.295 176.036 176.300 0.051 0.000 1.074 28 D CA -0.445 53.600 54.000 0.075 0.000 0.838 28 D CB 2.511 43.346 40.800 0.059 0.000 1.124 28 D HN 0.031 nan 8.370 nan 0.000 0.475 29 L N 2.525 123.778 121.223 0.050 0.000 2.386 29 L HA 0.501 4.868 4.340 0.046 0.000 0.271 29 L C -1.191 175.702 176.870 0.039 0.000 0.993 29 L CA -0.522 54.347 54.840 0.048 0.000 0.819 29 L CB 1.982 44.069 42.059 0.047 0.000 1.294 29 L HN 0.148 nan 8.230 nan 0.000 0.414 30 N N 3.680 122.397 118.700 0.028 0.000 2.342 30 N HA 0.646 5.413 4.740 0.046 0.000 0.293 30 N C -1.793 173.696 175.510 -0.035 0.000 1.026 30 N CA -0.402 52.649 53.050 0.001 0.000 0.857 30 N CB 1.312 39.784 38.487 -0.025 0.000 1.256 30 N HN 0.646 nan 8.380 nan 0.000 0.484 31 L N 2.158 123.356 121.223 -0.040 0.000 2.329 31 L HA 0.611 4.979 4.340 0.046 0.000 0.279 31 L C -0.255 176.478 176.870 -0.229 0.000 1.014 31 L CA -0.612 54.112 54.840 -0.193 0.000 0.814 31 L CB 1.983 44.016 42.059 -0.043 0.000 1.257 31 L HN 0.482 nan 8.230 nan 0.000 0.424 32 T N 0.907 115.137 114.554 -0.540 0.000 2.909 32 T HA 0.531 4.908 4.350 0.046 0.000 0.299 32 T C -1.392 173.093 174.700 -0.359 0.000 1.073 32 T CA -0.534 61.409 62.100 -0.262 0.000 0.999 32 T CB 1.664 70.402 68.868 -0.216 0.000 1.098 32 T HN 0.391 nan 8.240 nan 0.000 0.477 33 W N 1.982 123.244 121.300 -0.063 0.000 2.900 33 W HA 0.364 5.060 4.660 0.060 0.000 0.336 33 W C -0.504 176.010 176.519 -0.008 0.000 1.064 33 W CA -0.733 56.605 57.345 -0.013 0.000 1.237 33 W CB 1.829 31.278 29.460 -0.018 0.000 1.391 33 W HN 0.472 nan 8.180 nan 0.000 0.468 34 Q N 3.167 123.088 119.800 0.201 0.000 2.331 34 Q HA 0.415 4.782 4.340 0.046 0.000 0.257 34 Q C -0.264 175.816 176.000 0.134 0.000 0.957 34 Q CA -0.362 55.510 55.803 0.114 0.000 0.923 34 Q CB 1.801 30.561 28.738 0.037 0.000 1.212 34 Q HN 0.377 nan 8.270 nan 0.000 0.443 35 I N 2.974 123.626 120.570 0.137 0.000 2.307 35 I HA 0.213 4.410 4.170 0.046 0.000 0.289 35 I C 0.285 176.426 176.117 0.040 0.000 1.021 35 I CA -0.603 60.773 61.300 0.126 0.000 1.224 35 I CB 0.857 39.001 38.000 0.240 0.000 1.376 35 I HN 0.359 nan 8.210 nan 0.000 0.470 36 K N 4.631 124.967 120.400 -0.106 0.000 2.485 36 K HA -0.068 4.279 4.320 0.046 0.000 0.277 36 K C -0.048 176.651 176.600 0.165 0.000 0.990 36 K CA -0.125 56.134 56.287 -0.046 0.000 0.994 36 K CB 0.477 32.816 32.500 -0.268 0.000 0.906 36 K HN 0.505 nan 8.250 nan 0.000 0.488 37 D N 2.288 122.780 120.400 0.153 0.000 2.487 37 D HA 0.099 4.766 4.640 0.046 0.000 0.243 37 D C 0.795 177.233 176.300 0.230 0.000 1.154 37 D CA 1.920 56.020 54.000 0.166 0.000 0.876 37 D CB 0.291 41.154 40.800 0.105 0.000 1.161 37 D HN 0.700 nan 8.370 nan 0.000 0.478 38 G N 2.050 110.958 108.800 0.179 0.000 2.176 38 G HA2 -0.229 3.758 3.960 0.046 0.000 0.232 38 G HA3 -0.229 3.758 3.960 0.046 0.000 0.232 38 G C -0.344 174.510 174.900 -0.078 0.000 0.986 38 G CA 0.156 45.287 45.100 0.051 0.000 0.643 38 G HN 0.471 nan 8.290 nan 0.000 0.522 39 Y N -0.672 119.696 120.300 0.112 0.000 2.605 39 Y HA 0.758 5.336 4.550 0.047 0.000 0.343 39 Y C 0.083 176.107 175.900 0.208 0.000 1.036 39 Y CA -1.250 56.887 58.100 0.062 0.000 1.065 39 Y CB 1.697 40.049 38.460 -0.180 0.000 1.288 39 Y HN 0.507 nan 8.280 nan 0.000 0.481 40 Y N -1.451 119.076 120.300 0.378 0.000 2.609 40 Y HA 0.779 5.354 4.550 0.043 0.000 0.336 40 Y C -2.215 173.693 175.900 0.013 0.000 1.129 40 Y CA -1.821 56.376 58.100 0.161 0.000 1.040 40 Y CB 0.872 39.270 38.460 -0.104 0.000 1.310 40 Y HN 0.466 nan 8.280 nan 0.000 0.460 41 L N 2.340 123.588 121.223 0.042 0.000 2.331 41 L HA 0.459 4.826 4.340 0.046 0.000 0.275 41 L C -1.156 175.565 176.870 -0.248 0.000 1.022 41 L CA -1.126 53.568 54.840 -0.244 0.000 0.812 41 L CB 1.380 43.273 42.059 -0.276 0.000 1.257 41 L HN 0.668 nan 8.230 nan 0.000 0.435 42 Y N 1.855 122.079 120.300 -0.126 0.000 2.404 42 Y HA 0.168 4.744 4.550 0.043 0.000 0.344 42 Y C 1.223 176.966 175.900 -0.260 0.000 0.995 42 Y CA -0.074 57.929 58.100 -0.161 0.000 1.201 42 Y CB 0.884 39.289 38.460 -0.092 0.000 1.151 42 Y HN 0.513 nan 8.280 nan 0.000 0.517 43 R N 3.459 123.762 120.500 -0.329 0.000 2.096 43 R HA -0.217 4.150 4.340 0.046 0.000 0.240 43 R C 1.842 178.080 176.300 -0.103 0.000 1.139 43 R CA 2.284 58.163 56.100 -0.368 0.000 0.952 43 R CB -0.017 29.938 30.300 -0.575 0.000 0.854 43 R HN 0.799 nan 8.270 nan 0.000 0.436 44 K N -0.415 119.947 120.400 -0.063 0.000 2.360 44 K HA -0.117 4.230 4.320 0.046 0.000 0.201 44 K C 1.144 177.737 176.600 -0.012 0.000 1.046 44 K CA 1.070 57.343 56.287 -0.024 0.000 0.945 44 K CB 0.152 32.640 32.500 -0.020 0.000 0.750 44 K HN 0.241 nan 8.250 nan 0.000 0.464 45 Q N 0.742 120.544 119.800 0.003 0.000 2.319 45 Q HA 0.243 4.611 4.340 0.046 0.000 0.202 45 Q C 0.249 176.256 176.000 0.012 0.000 0.896 45 Q CA 0.119 55.919 55.803 -0.005 0.000 0.942 45 Q CB 0.302 29.038 28.738 -0.003 0.000 1.083 45 Q HN 0.402 nan 8.270 nan 0.000 0.510 46 I N 1.607 122.191 120.570 0.023 0.000 2.416 46 I HA 0.147 4.344 4.170 0.046 0.000 0.288 46 I C 0.387 176.542 176.117 0.064 0.000 1.051 46 I CA 0.014 61.347 61.300 0.054 0.000 1.375 46 I CB 0.586 38.610 38.000 0.040 0.000 1.407 46 I HN -0.193 nan 8.210 nan 0.000 0.516 47 R N 7.139 127.689 120.500 0.083 0.000 2.574 47 R HA 0.672 5.039 4.340 0.046 0.000 0.288 47 R C -1.645 174.707 176.300 0.086 0.000 1.004 47 R CA -0.609 55.529 56.100 0.062 0.000 0.895 47 R CB 1.566 31.882 30.300 0.028 0.000 1.191 47 R HN 0.593 nan 8.270 nan 0.000 0.444 48 I N 3.230 123.846 120.570 0.077 0.000 2.447 48 I HA 0.328 4.525 4.170 0.046 0.000 0.287 48 I C -0.773 175.370 176.117 0.044 0.000 1.023 48 I CA -0.576 60.772 61.300 0.081 0.000 1.083 48 I CB 2.509 40.573 38.000 0.107 0.000 1.245 48 I HN 0.547 nan 8.210 nan 0.000 0.434 49 T N 6.910 121.479 114.554 0.025 0.000 2.841 49 T HA 0.444 4.821 4.350 0.046 0.000 0.285 49 T C -2.718 171.975 174.700 -0.012 0.000 0.991 49 T CA -1.367 60.734 62.100 0.002 0.000 0.966 49 T CB 2.037 70.899 68.868 -0.010 0.000 0.962 49 T HN 0.307 nan 8.240 nan 0.000 0.438 50 P HA 0.594 nan 4.420 nan 0.000 0.284 50 P C -1.074 176.184 177.300 -0.069 0.000 1.258 50 P CA -0.675 62.408 63.100 -0.029 0.000 0.824 50 P CB 1.234 32.927 31.700 -0.012 0.000 1.038 51 E N 0.954 121.104 120.200 -0.085 0.000 2.216 51 E HA 0.296 4.673 4.350 0.046 0.000 0.260 51 E C -0.415 176.088 176.600 -0.162 0.000 0.880 51 E CA -0.411 55.868 56.400 -0.202 0.000 0.765 51 E CB 0.195 29.806 29.700 -0.149 0.000 1.174 51 E HN 0.431 nan 8.360 nan 0.000 0.417 52 H N 0.146 119.215 119.070 -0.003 0.000 2.839 52 H HA -0.169 4.413 4.556 0.044 0.000 0.298 52 H C -0.654 174.673 175.328 -0.001 0.000 1.224 52 H CA 1.020 57.067 56.048 -0.002 0.000 1.144 52 H CB -1.518 28.241 29.762 -0.005 0.000 1.372 52 H HN 0.488 nan 8.280 nan 0.000 0.408 53 A N 0.226 123.076 122.820 0.049 0.000 2.606 53 A HA 0.678 5.025 4.320 0.046 0.000 0.293 53 A C -0.800 176.799 177.584 0.025 0.000 1.082 53 A CA -0.987 51.074 52.037 0.040 0.000 0.685 53 A CB 1.837 20.854 19.000 0.028 0.000 1.284 53 A HN 0.144 nan 8.150 nan 0.000 0.408 54 K N 1.568 121.989 120.400 0.035 0.000 2.413 54 K HA 0.635 4.983 4.320 0.046 0.000 0.257 54 K C -0.776 175.849 176.600 0.042 0.000 0.946 54 K CA -0.230 56.077 56.287 0.034 0.000 0.823 54 K CB 1.896 34.418 32.500 0.038 0.000 1.109 54 K HN 0.713 nan 8.250 nan 0.000 0.427 55 I N -1.213 119.378 120.570 0.035 0.000 2.846 55 I HA 0.735 4.932 4.170 0.046 0.000 0.307 55 I C -0.228 175.911 176.117 0.036 0.000 1.053 55 I CA -1.204 60.121 61.300 0.041 0.000 1.050 55 I CB 1.926 39.950 38.000 0.039 0.000 1.239 55 I HN 0.534 nan 8.210 nan 0.000 0.439 56 A N 2.500 125.343 122.820 0.039 0.000 2.366 56 A HA 0.262 4.609 4.320 0.046 0.000 0.249 56 A C -0.356 177.248 177.584 0.033 0.000 1.084 56 A CA -0.287 51.769 52.037 0.032 0.000 0.794 56 A CB -0.035 18.983 19.000 0.030 0.000 1.034 56 A HN 0.794 nan 8.150 nan 0.000 0.491 57 D N 0.458 120.876 120.400 0.030 0.000 2.493 57 D HA 0.295 4.963 4.640 0.046 0.000 0.240 57 D C -0.087 176.237 176.300 0.039 0.000 1.142 57 D CA 0.489 54.508 54.000 0.032 0.000 0.872 57 D CB 0.656 41.473 40.800 0.028 0.000 1.173 57 D HN 0.154 nan 8.370 nan 0.000 0.467 58 V N 2.954 122.896 119.914 0.046 0.000 2.498 58 V HA 0.111 4.258 4.120 0.046 0.000 0.279 58 V C 0.364 176.490 176.094 0.054 0.000 1.048 58 V CA -0.559 61.774 62.300 0.055 0.000 0.967 58 V CB 1.344 33.209 31.823 0.070 0.000 0.988 58 V HN 0.389 nan 8.190 nan 0.000 0.473 59 Q N 4.690 124.521 119.800 0.051 0.000 2.331 59 Q HA 0.469 4.837 4.340 0.046 0.000 0.257 59 Q C -0.949 175.087 176.000 0.059 0.000 0.957 59 Q CA -0.043 55.790 55.803 0.051 0.000 0.923 59 Q CB 1.025 29.789 28.738 0.043 0.000 1.212 59 Q HN 0.698 nan 8.270 nan 0.000 0.443 60 L N 7.102 128.369 121.223 0.074 0.000 2.371 60 L HA 0.492 4.859 4.340 0.046 0.000 0.272 60 L C -1.771 175.159 176.870 0.100 0.000 1.124 60 L CA -1.962 52.936 54.840 0.098 0.000 0.816 60 L CB 0.748 42.895 42.059 0.147 0.000 1.129 60 L HN 0.646 nan 8.230 nan 0.000 0.448 61 P HA 0.056 nan 4.420 nan 0.000 0.276 61 P C -1.276 176.125 177.300 0.170 0.000 1.261 61 P CA -0.633 62.505 63.100 0.063 0.000 0.800 61 P CB 0.633 32.309 31.700 -0.040 0.000 1.066 62 Q N 0.346 120.220 119.800 0.123 0.000 2.296 62 Q HA 0.312 4.680 4.340 0.046 0.000 0.263 62 Q C 0.772 176.864 176.000 0.154 0.000 1.026 62 Q CA 0.393 56.269 55.803 0.121 0.000 0.912 62 Q CB 0.666 29.464 28.738 0.100 0.000 1.198 62 Q HN 0.588 nan 8.270 nan 0.000 0.407 63 G N 1.241 110.099 108.800 0.098 0.000 2.702 63 G HA2 0.577 4.564 3.960 0.046 0.000 0.254 63 G HA3 0.577 4.564 3.960 0.046 0.000 0.254 63 G C -0.001 174.806 174.900 -0.155 0.000 1.380 63 G CA -0.282 44.859 45.100 0.067 0.000 1.042 63 G HN 0.467 nan 8.290 nan 0.000 0.557 64 V N -3.842 115.949 119.914 -0.204 0.000 3.438 64 V HA 0.820 4.967 4.120 0.046 0.000 0.298 64 V C -0.956 174.866 176.094 -0.453 0.000 1.148 64 V CA -1.436 60.761 62.300 -0.171 0.000 0.994 64 V CB 1.228 33.042 31.823 -0.014 0.000 1.236 64 V HN 0.625 nan 8.190 nan 0.000 0.455 65 W N -0.792 120.484 121.300 -0.040 0.000 2.689 65 W HA 0.776 5.467 4.660 0.052 0.000 0.340 65 W C -0.451 176.044 176.519 -0.041 0.000 1.060 65 W CA -0.066 57.253 57.345 -0.044 0.000 1.218 65 W CB 1.271 30.712 29.460 -0.032 0.000 1.410 65 W HN 0.952 nan 8.180 nan 0.000 0.528 66 H N 0.458 119.569 119.070 0.068 0.000 2.806 66 H HA 0.463 5.047 4.556 0.047 0.000 0.367 66 H C -1.404 173.961 175.328 0.061 0.000 1.136 66 H CA -0.786 55.229 56.048 -0.056 0.000 1.178 66 H CB 2.034 31.584 29.762 -0.354 0.000 1.718 66 H HN 0.470 nan 8.280 nan 0.000 0.540 67 E N 2.802 122.681 120.200 -0.535 0.000 2.222 67 E HA 0.246 4.624 4.350 0.046 0.000 0.267 67 E C -1.346 175.084 176.600 -0.282 0.000 0.884 67 E CA -0.832 55.426 56.400 -0.238 0.000 0.764 67 E CB 1.075 30.697 29.700 -0.131 0.000 1.169 67 E HN 0.572 nan 8.360 nan 0.000 0.413 68 D N 4.873 125.295 120.400 0.037 0.000 2.464 68 D HA 0.083 4.750 4.640 0.046 0.000 0.243 68 D C 0.329 176.746 176.300 0.195 0.000 1.104 68 D CA -0.076 54.009 54.000 0.141 0.000 0.883 68 D CB 1.271 42.197 40.800 0.209 0.000 1.050 68 D HN 0.642 nan 8.370 nan 0.000 0.524 69 E N 0.631 120.913 120.200 0.137 0.000 2.689 69 E HA -0.318 4.059 4.350 0.046 0.000 0.247 69 E C 1.133 177.859 176.600 0.210 0.000 1.031 69 E CA 1.953 58.446 56.400 0.155 0.000 1.400 69 E CB -0.251 29.549 29.700 0.168 0.000 1.296 69 E HN 0.447 nan 8.360 nan 0.000 0.475 70 F N -1.257 118.815 119.950 0.203 0.000 2.656 70 F HA 0.074 4.628 4.527 0.045 0.000 0.291 70 F C 1.495 177.373 175.800 0.130 0.000 1.122 70 F CA 0.312 58.403 58.000 0.152 0.000 1.427 70 F CB 0.323 39.396 39.000 0.122 0.000 1.125 70 F HN -0.008 nan 8.300 nan 0.000 0.583 71 Y N 0.473 120.888 120.300 0.191 0.000 2.448 71 Y HA 0.425 5.002 4.550 0.045 0.000 0.289 71 Y C 1.565 177.486 175.900 0.035 0.000 1.114 71 Y CA 0.271 58.448 58.100 0.128 0.000 1.235 71 Y CB -0.522 38.037 38.460 0.165 0.000 1.045 71 Y HN 0.098 nan 8.280 nan 0.000 0.554 72 G N 0.208 109.117 108.800 0.182 0.000 2.466 72 G HA2 -0.153 3.834 3.960 0.046 0.000 0.316 72 G HA3 -0.153 3.834 3.960 0.046 0.000 0.316 72 G C -0.937 174.052 174.900 0.148 0.000 1.270 72 G CA -1.037 44.123 45.100 0.100 0.000 0.982 72 G HN 0.043 nan 8.290 nan 0.000 0.506 73 K N 0.133 120.618 120.400 0.141 0.000 2.156 73 K HA 0.685 5.032 4.320 0.046 0.000 0.271 73 K C -0.439 176.375 176.600 0.357 0.000 0.995 73 K CA -0.347 56.079 56.287 0.231 0.000 0.890 73 K CB 1.589 34.189 32.500 0.166 0.000 1.073 73 K HN 0.468 nan 8.250 nan 0.000 0.454 74 S N 1.343 117.280 115.700 0.394 0.000 2.536 74 S HA 0.158 4.655 4.470 0.046 0.000 0.287 74 S C -1.110 173.449 174.600 -0.067 0.000 1.101 74 S CA -0.817 57.537 58.200 0.258 0.000 0.950 74 S CB 1.773 65.161 63.200 0.314 0.000 1.056 74 S HN 0.581 nan 8.310 nan 0.000 0.481 75 E N 2.642 122.541 120.200 -0.502 0.000 2.223 75 E HA 0.456 4.833 4.350 0.046 0.000 0.282 75 E C -0.602 175.577 176.600 -0.701 0.000 1.046 75 E CA -0.366 55.385 56.400 -1.082 0.000 0.857 75 E CB 0.338 29.310 29.700 -1.213 0.000 1.055 75 E HN 0.595 nan 8.360 nan 0.000 0.409 76 I N 0.695 120.846 120.570 -0.700 0.000 3.108 76 I HA 0.528 4.725 4.170 0.046 0.000 0.312 76 I C -1.402 174.397 176.117 -0.530 0.000 1.095 76 I CA -1.126 59.808 61.300 -0.610 0.000 1.000 76 I CB 1.454 39.128 38.000 -0.542 0.000 1.229 76 I HN 0.291 nan 8.210 nan 0.000 0.454 77 Y N 1.268 121.480 120.300 -0.146 0.000 2.376 77 Y HA 0.708 5.290 4.550 0.054 0.000 0.340 77 Y C -0.154 175.751 175.900 0.008 0.000 0.965 77 Y CA -0.825 57.221 58.100 -0.091 0.000 1.078 77 Y CB 1.847 40.232 38.460 -0.125 0.000 1.193 77 Y HN 0.451 nan 8.280 nan 0.000 0.452 78 R N 0.788 121.408 120.500 0.200 0.000 2.919 78 R HA 0.415 4.783 4.340 0.046 0.000 0.260 78 R C -0.419 175.965 176.300 0.139 0.000 1.067 78 R CA -0.675 55.533 56.100 0.179 0.000 1.003 78 R CB 1.580 31.965 30.300 0.143 0.000 1.192 78 R HN 0.749 nan 8.270 nan 0.000 0.488 79 D N -0.194 120.286 120.400 0.133 0.000 3.958 79 D HA -0.262 4.405 4.640 0.046 0.000 0.210 79 D C 0.087 176.441 176.300 0.091 0.000 1.329 79 D CA 2.085 56.144 54.000 0.097 0.000 2.355 79 D CB -0.320 40.524 40.800 0.073 0.000 1.233 79 D HN 0.580 nan 8.370 nan 0.000 0.407 80 R N 0.161 120.710 120.500 0.082 0.000 2.687 80 R HA 0.502 4.870 4.340 0.046 0.000 0.265 80 R C -2.348 173.971 176.300 0.031 0.000 1.048 80 R CA -0.705 55.444 56.100 0.081 0.000 0.884 80 R CB 0.995 31.327 30.300 0.052 0.000 1.258 80 R HN 0.111 nan 8.270 nan 0.000 0.469 81 L N 1.926 123.185 121.223 0.060 0.000 2.381 81 L HA 0.604 4.971 4.340 0.046 0.000 0.274 81 L C -1.472 175.460 176.870 0.103 0.000 0.988 81 L CA 0.130 54.930 54.840 -0.067 0.000 0.824 81 L CB 2.455 44.372 42.059 -0.237 0.000 1.263 81 L HN 0.681 nan 8.230 nan 0.000 0.410 82 T N 6.189 120.744 114.554 0.003 0.000 2.786 82 T HA 0.616 4.993 4.350 0.046 0.000 0.283 82 T C -1.292 173.433 174.700 0.041 0.000 0.992 82 T CA -0.169 61.956 62.100 0.042 0.000 0.954 82 T CB 1.100 69.968 68.868 0.000 0.000 0.934 82 T HN 0.461 nan 8.240 nan 0.000 0.440 83 L N 7.318 128.609 121.223 0.113 0.000 2.377 83 L HA 0.525 4.892 4.340 0.046 0.000 0.270 83 L C -2.579 174.344 176.870 0.088 0.000 0.991 83 L CA -2.273 52.637 54.840 0.116 0.000 0.851 83 L CB 1.542 43.749 42.059 0.246 0.000 1.218 83 L HN 0.296 nan 8.230 nan 0.000 0.420 84 P HA 0.326 nan 4.420 nan 0.000 0.278 84 P C -1.222 176.113 177.300 0.059 0.000 1.238 84 P CA -0.250 62.878 63.100 0.048 0.000 0.794 84 P CB 2.074 33.795 31.700 0.034 0.000 0.955 85 V N 2.223 122.171 119.914 0.057 0.000 2.760 85 V HA 0.331 4.479 4.120 0.046 0.000 0.309 85 V C 0.108 176.236 176.094 0.057 0.000 1.077 85 V CA -0.407 61.929 62.300 0.060 0.000 0.910 85 V CB 2.296 34.157 31.823 0.064 0.000 1.008 85 V HN 0.488 nan 8.190 nan 0.000 0.424 86 T N 5.614 120.203 114.554 0.057 0.000 2.749 86 T HA 0.588 4.965 4.350 0.046 0.000 0.287 86 T C -0.124 174.625 174.700 0.082 0.000 0.970 86 T CA -0.033 62.108 62.100 0.068 0.000 0.980 86 T CB 0.440 69.338 68.868 0.051 0.000 0.924 86 T HN 0.411 nan 8.240 nan 0.000 0.456 87 I N 4.219 124.856 120.570 0.112 0.000 2.287 87 I HA 0.238 4.436 4.170 0.046 0.000 0.290 87 I C 1.232 177.483 176.117 0.222 0.000 1.069 87 I CA -0.413 60.954 61.300 0.111 0.000 1.237 87 I CB 0.583 38.618 38.000 0.059 0.000 1.418 87 I HN 0.699 nan 8.210 nan 0.000 0.481 88 N N 3.479 122.277 118.700 0.164 0.000 2.171 88 N HA -0.097 4.671 4.740 0.046 0.000 0.184 88 N C 0.680 176.317 175.510 0.212 0.000 1.021 88 N CA 0.792 53.949 53.050 0.178 0.000 0.854 88 N CB 0.256 38.789 38.487 0.077 0.000 0.994 88 N HN 0.555 nan 8.380 nan 0.000 0.426 89 Q N -0.167 119.706 119.800 0.120 0.000 2.435 89 Q HA 0.615 4.982 4.340 0.046 0.000 0.282 89 Q C -2.216 173.810 176.000 0.043 0.000 1.020 89 Q CA -0.625 55.225 55.803 0.078 0.000 0.820 89 Q CB 2.355 31.134 28.738 0.070 0.000 1.436 89 Q HN 0.063 nan 8.270 nan 0.000 0.395 90 A N 2.006 124.838 122.820 0.020 0.000 2.456 90 A HA 0.645 4.992 4.320 0.046 0.000 0.288 90 A C -0.947 176.646 177.584 0.016 0.000 1.042 90 A CA -0.404 51.645 52.037 0.020 0.000 0.738 90 A CB 1.598 20.599 19.000 0.001 0.000 1.266 90 A HN 0.587 nan 8.150 nan 0.000 0.407 91 S N 0.582 116.303 115.700 0.035 0.000 2.641 91 S HA 0.633 5.131 4.470 0.046 0.000 0.261 91 S C 0.871 175.471 174.600 -0.000 0.000 1.257 91 S CA 0.123 58.330 58.200 0.013 0.000 0.983 91 S CB 0.922 64.127 63.200 0.007 0.000 0.990 91 S HN 1.675 nan 8.310 nan 0.000 0.572 92 A N 0.092 122.900 122.820 -0.019 0.000 2.451 92 A HA 0.509 4.856 4.320 0.046 0.000 0.266 92 A C 1.313 178.882 177.584 -0.025 0.000 1.119 92 A CA 0.208 52.233 52.037 -0.021 0.000 0.786 92 A CB -1.258 17.727 19.000 -0.026 0.000 1.061 92 A HN 1.698 nan 8.150 nan 0.000 0.503 93 G N 0.959 109.755 108.800 -0.008 0.000 2.157 93 G HA2 0.157 4.144 3.960 0.046 0.000 0.248 93 G HA3 0.157 4.144 3.960 0.046 0.000 0.248 93 G C 0.580 175.500 174.900 0.033 0.000 0.979 93 G CA 0.323 45.423 45.100 0.001 0.000 0.650 93 G HN 2.106 nan 8.290 nan 0.000 0.529 94 A N -0.105 122.741 122.820 0.044 0.000 2.406 94 A HA 0.783 5.131 4.320 0.046 0.000 0.243 94 A C 0.892 178.498 177.584 0.035 0.000 1.082 94 A CA 1.455 53.542 52.037 0.084 0.000 0.786 94 A CB 0.404 19.445 19.000 0.069 0.000 1.029 94 A HN 1.980 nan 8.150 nan 0.000 0.495 95 T N -1.541 113.028 114.554 0.025 0.000 2.841 95 T HA 0.613 4.990 4.350 0.046 0.000 0.296 95 T C -1.068 173.608 174.700 -0.039 0.000 1.166 95 T CA -0.644 61.443 62.100 -0.022 0.000 1.007 95 T CB 1.181 70.041 68.868 -0.014 0.000 1.253 95 T HN 1.044 nan 8.240 nan 0.000 0.511 96 L N 1.193 122.377 121.223 -0.065 0.000 2.404 96 L HA 0.623 4.990 4.340 0.046 0.000 0.272 96 L C -0.392 176.453 176.870 -0.041 0.000 0.980 96 L CA -0.087 54.725 54.840 -0.047 0.000 0.836 96 L CB 2.058 44.087 42.059 -0.051 0.000 1.238 96 L HN 0.954 nan 8.230 nan 0.000 0.408 97 T N 4.400 118.939 114.554 -0.024 0.000 2.749 97 T HA 0.537 4.914 4.350 0.046 0.000 0.295 97 T C -0.499 174.206 174.700 0.010 0.000 0.936 97 T CA -0.185 61.903 62.100 -0.021 0.000 1.060 97 T CB 0.751 69.604 68.868 -0.024 0.000 0.904 97 T HN 0.328 nan 8.240 nan 0.000 0.500 98 V N 4.593 124.512 119.914 0.008 0.000 2.407 98 V HA 0.449 4.596 4.120 0.046 0.000 0.291 98 V C 0.219 176.374 176.094 0.102 0.000 1.018 98 V CA -0.737 61.617 62.300 0.092 0.000 0.842 98 V CB 1.794 33.680 31.823 0.105 0.000 0.996 98 V HN 0.902 nan 8.190 nan 0.000 0.426 99 T N 5.288 119.917 114.554 0.125 0.000 2.856 99 T HA 0.821 5.199 4.350 0.046 0.000 0.283 99 T C -0.998 173.783 174.700 0.135 0.000 1.008 99 T CA -0.361 61.752 62.100 0.021 0.000 0.997 99 T CB 1.393 70.237 68.868 -0.040 0.000 0.992 99 T HN 0.713 nan 8.240 nan 0.000 0.454 100 Y N -0.193 120.088 120.300 -0.031 0.000 2.689 100 Y HA 0.768 5.346 4.550 0.047 0.000 0.333 100 Y C -1.058 174.757 175.900 -0.142 0.000 1.208 100 Y CA -1.338 56.699 58.100 -0.104 0.000 1.055 100 Y CB 1.600 39.960 38.460 -0.166 0.000 1.304 100 Y HN 0.597 nan 8.280 nan 0.000 0.455 101 Q N 0.750 120.525 119.800 -0.042 0.000 2.353 101 Q HA 0.692 5.059 4.340 0.046 0.000 0.275 101 Q C -1.504 174.425 176.000 -0.119 0.000 1.029 101 Q CA -0.565 55.182 55.803 -0.093 0.000 0.848 101 Q CB 2.675 31.396 28.738 -0.027 0.000 1.390 101 Q HN 1.280 nan 8.270 nan 0.000 0.401 102 G N 0.864 109.516 108.800 -0.246 0.000 2.766 102 G HA2 0.781 4.768 3.960 0.046 0.000 0.288 102 G HA3 0.781 4.768 3.960 0.046 0.000 0.288 102 G C -1.368 173.598 174.900 0.110 0.000 1.408 102 G CA -0.412 44.492 45.100 -0.326 0.000 0.852 102 G HN 0.522 nan 8.290 nan 0.000 0.487 103 S N -1.807 113.814 115.700 -0.132 0.000 2.685 103 S HA 0.835 5.332 4.470 0.046 0.000 0.282 103 S C -0.525 173.972 174.600 -0.172 0.000 1.159 103 S CA -0.120 58.020 58.200 -0.099 0.000 0.833 103 S CB 1.757 64.766 63.200 -0.318 0.000 1.151 103 S HN 1.443 nan 8.310 nan 0.000 0.485 104 A N 0.532 123.317 122.820 -0.058 0.000 2.317 104 A HA 0.567 4.914 4.320 0.046 0.000 0.327 104 A C 0.370 177.929 177.584 -0.041 0.000 1.178 104 A CA -0.533 51.407 52.037 -0.161 0.000 0.817 104 A CB 0.279 19.251 19.000 -0.047 0.000 1.189 104 A HN 0.775 nan 8.150 nan 0.000 0.489 105 D N 2.315 122.735 120.400 0.033 0.000 2.149 105 D HA -0.153 4.514 4.640 0.046 0.000 0.198 105 D C 1.946 178.349 176.300 0.173 0.000 0.990 105 D CA 1.869 55.984 54.000 0.191 0.000 0.839 105 D CB -0.051 40.850 40.800 0.169 0.000 0.948 105 D HN 0.679 nan 8.370 nan 0.000 0.460 106 A N 0.078 123.012 122.820 0.191 0.000 2.216 106 A HA 0.285 4.632 4.320 0.046 0.000 0.214 106 A C 1.320 179.106 177.584 0.337 0.000 1.160 106 A CA 1.215 53.407 52.037 0.258 0.000 0.725 106 A CB -0.190 18.949 19.000 0.232 0.000 0.784 106 A HN 0.296 nan 8.150 nan 0.000 0.472 107 G N -1.877 107.044 108.800 0.201 0.000 3.035 107 G HA2 0.084 4.072 3.960 0.046 0.000 0.214 107 G HA3 0.084 4.072 3.960 0.046 0.000 0.214 107 G C -0.703 174.070 174.900 -0.211 0.000 1.063 107 G CA -0.130 45.002 45.100 0.054 0.000 1.109 107 G HN 0.991 nan 8.290 nan 0.000 0.563 108 F N 0.803 120.383 119.950 -0.615 0.000 2.635 108 F HA 0.619 5.172 4.527 0.045 0.000 0.314 108 F C -0.490 175.000 175.800 -0.516 0.000 1.119 108 F CA -1.180 56.311 58.000 -0.847 0.000 1.000 108 F CB 1.373 39.290 39.000 -1.805 0.000 1.278 108 F HN 0.423 nan 8.300 nan 0.000 0.446 109 C N 5.196 123.859 119.300 -1.062 0.000 2.345 109 C HA 0.601 5.088 4.460 0.046 0.000 0.323 109 C C -0.770 173.725 174.990 -0.825 0.000 1.276 109 C CA -0.892 57.740 59.018 -0.643 0.000 1.543 109 C CB -0.019 27.496 27.740 -0.375 0.000 2.211 109 C HN 0.675 nan 8.230 nan 0.000 0.493 110 Y N 3.799 123.935 120.300 -0.273 0.000 2.307 110 Y HA 0.421 5.001 4.550 0.049 0.000 0.324 110 Y C -1.360 174.466 175.900 -0.122 0.000 1.238 110 Y CA -1.763 56.256 58.100 -0.134 0.000 1.280 110 Y CB 0.500 39.042 38.460 0.137 0.000 1.248 110 Y HN 0.518 nan 8.280 nan 0.000 0.508 111 P HA 0.205 nan 4.420 nan 0.000 0.276 111 P C -2.701 174.579 177.300 -0.034 0.000 1.261 111 P CA -1.716 61.369 63.100 -0.025 0.000 0.800 111 P CB 0.402 32.084 31.700 -0.029 0.000 1.066 112 P HA 0.201 nan 4.420 nan 0.000 0.269 112 P C -0.417 176.751 177.300 -0.220 0.000 1.215 112 P CA 0.422 63.426 63.100 -0.159 0.000 0.780 112 P CB 0.363 31.984 31.700 -0.132 0.000 0.898 113 E N 0.347 120.286 120.200 -0.435 0.000 2.293 113 E HA 0.494 4.871 4.350 0.046 0.000 0.270 113 E C -1.304 174.963 176.600 -0.555 0.000 0.879 113 E CA -0.637 55.480 56.400 -0.472 0.000 0.756 113 E CB 1.267 30.639 29.700 -0.547 0.000 1.208 113 E HN 0.223 nan 8.360 nan 0.000 0.428 114 T N 3.701 118.073 114.554 -0.303 0.000 2.824 114 T HA 0.431 4.808 4.350 0.046 0.000 0.282 114 T C -0.980 173.630 174.700 -0.150 0.000 0.993 114 T CA -0.922 61.055 62.100 -0.206 0.000 0.967 114 T CB 1.096 69.889 68.868 -0.124 0.000 0.960 114 T HN 0.203 nan 8.240 nan 0.000 0.441 115 K N 2.155 122.461 120.400 -0.158 0.000 2.259 115 K HA 0.608 4.955 4.320 0.046 0.000 0.252 115 K C -0.564 175.973 176.600 -0.104 0.000 0.936 115 K CA -0.723 55.465 56.287 -0.166 0.000 0.810 115 K CB 2.175 34.383 32.500 -0.487 0.000 1.143 115 K HN 0.485 nan 8.250 nan 0.000 0.427 116 T N 1.404 115.929 114.554 -0.047 0.000 2.772 116 T HA 0.302 4.680 4.350 0.046 0.000 0.288 116 T C -0.293 174.360 174.700 -0.078 0.000 0.994 116 T CA -0.562 61.509 62.100 -0.049 0.000 0.951 116 T CB 1.043 69.894 68.868 -0.027 0.000 0.933 116 T HN 0.117 nan 8.240 nan 0.000 0.447 117 V N 7.374 127.188 119.914 -0.166 0.000 2.350 117 V HA 0.349 4.496 4.120 0.046 0.000 0.276 117 V C -1.984 173.927 176.094 -0.305 0.000 1.028 117 V CA -2.161 59.886 62.300 -0.422 0.000 0.860 117 V CB 1.045 32.520 31.823 -0.580 0.000 0.990 117 V HN 0.678 nan 8.190 nan 0.000 0.453 118 P HA 0.272 nan 4.420 nan 0.000 0.282 118 P C -0.725 176.516 177.300 -0.099 0.000 1.274 118 P CA -0.126 62.917 63.100 -0.095 0.000 0.770 118 P CB 0.973 32.671 31.700 -0.004 0.000 0.867 119 L N 2.444 123.629 121.223 -0.064 0.000 2.312 119 L HA 0.269 4.636 4.340 0.046 0.000 0.281 119 L C 1.082 177.948 176.870 -0.006 0.000 1.070 119 L CA -0.475 54.342 54.840 -0.039 0.000 0.805 119 L CB 0.839 42.879 42.059 -0.032 0.000 1.174 119 L HN 0.332 nan 8.230 nan 0.000 0.434 120 S N 1.323 117.026 115.700 0.005 0.000 2.580 120 S HA 0.082 4.579 4.470 0.046 0.000 0.274 120 S C -0.039 174.549 174.600 -0.020 0.000 1.329 120 S CA -0.573 57.628 58.200 0.001 0.000 1.036 120 S CB 0.992 64.196 63.200 0.006 0.000 0.919 120 S HN 0.547 nan 8.310 nan 0.000 0.515 121 E N 1.117 121.304 120.200 -0.021 0.000 2.413 121 E HA 0.202 4.580 4.350 0.046 0.000 0.263 121 E C -1.347 175.216 176.600 -0.061 0.000 1.015 121 E CA 0.015 56.397 56.400 -0.030 0.000 0.916 121 E CB 0.451 30.138 29.700 -0.023 0.000 0.947 121 E HN 0.283 nan 8.360 nan 0.000 0.440 122 V N 5.866 125.736 119.914 -0.072 0.000 2.567 122 V HA 0.138 4.285 4.120 0.046 0.000 0.298 122 V C -0.361 175.689 176.094 -0.072 0.000 1.047 122 V CA -0.888 61.327 62.300 -0.142 0.000 0.880 122 V CB 1.596 33.276 31.823 -0.237 0.000 1.009 122 V HN 0.606 nan 8.190 nan 0.000 0.429 123 V N 2.713 122.599 119.914 -0.045 0.000 2.686 123 V HA 0.855 5.003 4.120 0.046 0.000 0.295 123 V C 0.821 176.968 176.094 0.088 0.000 1.055 123 V CA -0.305 62.006 62.300 0.018 0.000 1.050 123 V CB 1.082 32.918 31.823 0.021 0.000 0.984 123 V HN 1.101 nan 8.190 nan 0.000 0.482 124 A N 3.444 126.321 122.820 0.094 0.000 2.520 124 A HA 0.340 4.687 4.320 0.046 0.000 0.235 124 A C 0.336 177.991 177.584 0.118 0.000 1.065 124 A CA 0.315 52.428 52.037 0.127 0.000 0.764 124 A CB -0.342 18.702 19.000 0.073 0.000 1.002 124 A HN 1.159 nan 8.150 nan 0.000 0.502 125 N N 0.000 118.758 118.700 0.097 0.000 1.763 125 N HA 0.000 4.767 4.740 0.046 0.000 0.220 125 N CA 0.000 53.073 53.050 0.038 0.000 0.885 125 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667