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 1hqq_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 16 G C 0.000 174.794 174.900 -0.176 0.000 0.946 16 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 17 I N 1.661 121.991 120.570 -0.400 0.000 2.480 17 I HA 0.062 4.232 4.170 -0.001 0.000 0.251 17 I C 1.189 177.283 176.117 -0.038 0.000 1.124 17 I CA 0.792 61.915 61.300 -0.296 0.000 1.444 17 I CB -0.144 37.490 38.000 -0.609 0.000 1.098 17 I HN -0.054 nan 8.210 nan 0.000 0.428 18 T N 2.045 116.501 114.554 -0.164 0.000 2.908 18 T HA 0.387 4.737 4.350 -0.001 0.000 0.301 18 T C 0.330 174.949 174.700 -0.134 0.000 1.019 18 T CA 0.892 62.896 62.100 -0.161 0.000 1.152 18 T CB 0.511 69.284 68.868 -0.159 0.000 0.966 18 T HN 0.683 nan 8.240 nan 0.000 0.540 19 G N 2.675 111.362 108.800 -0.188 0.000 2.320 19 G HA2 0.219 4.179 3.960 -0.001 0.000 0.274 19 G HA3 0.219 4.179 3.960 -0.001 0.000 0.274 19 G C -0.892 173.804 174.900 -0.340 0.000 1.324 19 G CA -0.925 44.017 45.100 -0.264 0.000 0.957 19 G HN 0.688 nan 8.290 nan 0.000 0.481 20 T N 0.643 114.931 114.554 -0.444 0.000 2.795 20 T HA 0.620 4.969 4.350 -0.001 0.000 0.282 20 T C -1.083 173.197 174.700 -0.701 0.000 0.980 20 T CA 0.207 62.012 62.100 -0.492 0.000 1.012 20 T CB 0.960 69.575 68.868 -0.421 0.000 0.936 20 T HN 0.468 nan 8.240 nan 0.000 0.457 21 W N 1.753 122.752 121.300 -0.501 0.000 2.864 21 W HA 0.648 5.307 4.660 -0.001 0.000 0.343 21 W C -1.200 175.111 176.519 -0.346 0.000 1.109 21 W CA -0.905 56.290 57.345 -0.250 0.000 1.192 21 W CB 1.239 30.776 29.460 0.127 0.000 1.426 21 W HN 0.557 nan 8.180 nan 0.000 0.529 22 Y N 2.223 122.826 120.300 0.506 0.000 2.462 22 Y HA 0.349 4.898 4.550 -0.001 0.000 0.346 22 Y C 0.441 176.518 175.900 0.295 0.000 0.976 22 Y CA -1.292 57.006 58.100 0.330 0.000 1.044 22 Y CB 1.332 39.889 38.460 0.161 0.000 1.230 22 Y HN 0.421 nan 8.280 nan 0.000 0.455 23 N N 0.317 119.163 118.700 0.244 0.000 2.671 23 N HA 0.224 4.963 4.740 -0.001 0.000 0.303 23 N C 0.068 175.594 175.510 0.027 0.000 1.277 23 N CA -0.691 52.290 53.050 -0.116 0.000 0.933 23 N CB 0.651 38.853 38.487 -0.474 0.000 1.190 23 N HN 0.512 nan 8.380 nan 0.000 0.600 24 Q N -0.612 119.181 119.800 -0.011 0.000 2.451 24 Q HA 0.366 4.705 4.340 -0.001 0.000 0.206 24 Q C 1.151 177.176 176.000 0.043 0.000 0.947 24 Q CA 0.535 56.358 55.803 0.034 0.000 0.937 24 Q CB -0.181 28.580 28.738 0.038 0.000 1.025 24 Q HN 0.573 nan 8.270 nan 0.000 0.511 25 L N -1.651 119.602 121.223 0.050 0.000 2.567 25 L HA 0.222 4.561 4.340 -0.001 0.000 0.225 25 L C 0.794 177.706 176.870 0.069 0.000 1.119 25 L CA 0.534 55.410 54.840 0.060 0.000 0.871 25 L CB 0.188 42.290 42.059 0.073 0.000 1.036 25 L HN 0.407 nan 8.230 nan 0.000 0.459 26 G N -0.516 108.336 108.800 0.086 0.000 2.138 26 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.193 26 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.193 26 G C 0.088 175.060 174.900 0.120 0.000 0.998 26 G CA -0.012 45.143 45.100 0.091 0.000 0.668 26 G HN 0.226 nan 8.290 nan 0.000 0.516 27 S N -0.077 115.707 115.700 0.140 0.000 2.608 27 S HA 0.800 5.270 4.470 -0.001 0.000 0.291 27 S C 0.129 174.767 174.600 0.063 0.000 1.146 27 S CA -0.121 58.137 58.200 0.096 0.000 1.043 27 S CB 1.807 65.094 63.200 0.145 0.000 1.037 27 S HN 0.384 nan 8.310 nan 0.000 0.520 28 T N 2.713 117.221 114.554 -0.077 0.000 2.792 28 T HA 0.466 4.815 4.350 -0.001 0.000 0.280 28 T C -1.277 173.262 174.700 -0.268 0.000 0.990 28 T CA -0.304 61.740 62.100 -0.095 0.000 0.960 28 T CB 0.478 69.337 68.868 -0.016 0.000 0.939 28 T HN 0.426 nan 8.240 nan 0.000 0.439 29 F N 4.958 124.666 119.950 -0.403 0.000 2.347 29 F HA 0.625 5.151 4.527 -0.001 0.000 0.366 29 F C -1.086 174.529 175.800 -0.309 0.000 1.107 29 F CA -1.715 56.014 58.000 -0.452 0.000 1.058 29 F CB 0.237 38.898 39.000 -0.565 0.000 1.236 29 F HN 0.436 nan 8.300 nan 0.000 0.456 30 I N 7.619 127.872 120.570 -0.528 0.000 2.330 30 I HA 0.460 4.630 4.170 -0.001 0.000 0.289 30 I C -0.804 174.887 176.117 -0.709 0.000 1.001 30 I CA -0.881 60.106 61.300 -0.521 0.000 1.193 30 I CB 1.436 39.263 38.000 -0.289 0.000 1.345 30 I HN 0.410 nan 8.210 nan 0.000 0.461 31 V N 5.343 124.785 119.914 -0.786 0.000 3.007 31 V HA 0.598 4.718 4.120 -0.001 0.000 0.311 31 V C -0.553 175.289 176.094 -0.420 0.000 1.120 31 V CA -0.047 61.820 62.300 -0.723 0.000 0.980 31 V CB 2.812 33.931 31.823 -1.174 0.000 1.033 31 V HN 0.724 nan 8.190 nan 0.000 0.429 32 T N 4.837 119.202 114.554 -0.315 0.000 2.812 32 T HA 0.720 5.070 4.350 -0.001 0.000 0.282 32 T C -0.413 174.166 174.700 -0.202 0.000 0.990 32 T CA 0.037 62.006 62.100 -0.218 0.000 0.960 32 T CB 1.398 70.175 68.868 -0.151 0.000 0.948 32 T HN 1.106 nan 8.240 nan 0.000 0.438 33 A N 2.799 125.487 122.820 -0.220 0.000 2.253 33 A HA 0.734 5.054 4.320 -0.001 0.000 0.316 33 A C 0.792 178.368 177.584 -0.015 0.000 1.327 33 A CA -0.637 51.257 52.037 -0.240 0.000 0.917 33 A CB 0.140 18.774 19.000 -0.611 0.000 1.162 33 A HN 0.938 nan 8.150 nan 0.000 0.535 34 G N 0.578 109.452 108.800 0.124 0.000 2.569 34 G HA2 0.457 4.417 3.960 -0.001 0.000 0.249 34 G HA3 0.457 4.417 3.960 -0.001 0.000 0.249 34 G C 1.041 176.049 174.900 0.180 0.000 1.216 34 G CA 0.114 45.285 45.100 0.117 0.000 0.845 34 G HN 1.294 nan 8.290 nan 0.000 0.568 35 A N 0.444 123.319 122.820 0.091 0.000 2.121 35 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 35 A C 1.838 179.433 177.584 0.018 0.000 1.154 35 A CA 1.890 53.969 52.037 0.070 0.000 0.679 35 A CB -0.172 18.849 19.000 0.035 0.000 0.795 35 A HN 0.645 nan 8.150 nan 0.000 0.458 36 D N -2.376 118.029 120.400 0.008 0.000 2.349 36 D HA 0.259 4.898 4.640 -0.001 0.000 0.215 36 D C 1.154 177.387 176.300 -0.111 0.000 1.016 36 D CA 0.942 54.919 54.000 -0.039 0.000 0.870 36 D CB -0.415 40.376 40.800 -0.015 0.000 0.917 36 D HN 0.739 nan 8.370 nan 0.000 0.524 37 G N -0.617 108.087 108.800 -0.161 0.000 2.168 37 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.197 37 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.197 37 G C 0.306 175.189 174.900 -0.028 0.000 0.997 37 G CA -0.045 44.788 45.100 -0.445 0.000 0.658 37 G HN 0.742 nan 8.290 nan 0.000 0.513 38 A N 0.110 123.014 122.820 0.139 0.000 2.316 38 A HA 0.847 5.167 4.320 -0.001 0.000 0.284 38 A C 0.052 177.761 177.584 0.209 0.000 1.115 38 A CA -0.190 51.939 52.037 0.153 0.000 0.812 38 A CB 0.748 19.794 19.000 0.077 0.000 1.064 38 A HN 0.802 nan 8.150 nan 0.000 0.489 39 L N 2.073 123.381 121.223 0.142 0.000 2.356 39 L HA 0.627 4.967 4.340 -0.001 0.000 0.277 39 L C -0.024 176.845 176.870 -0.002 0.000 0.996 39 L CA -0.403 54.462 54.840 0.041 0.000 0.822 39 L CB 2.315 44.415 42.059 0.069 0.000 1.256 39 L HN 0.942 nan 8.230 nan 0.000 0.413 40 T N -0.509 114.000 114.554 -0.075 0.000 2.916 40 T HA 0.936 5.286 4.350 -0.001 0.000 0.305 40 T C -0.249 174.362 174.700 -0.149 0.000 1.119 40 T CA -0.248 61.808 62.100 -0.073 0.000 1.008 40 T CB 2.664 71.504 68.868 -0.045 0.000 1.129 40 T HN 0.902 nan 8.240 nan 0.000 0.480 41 G N 0.924 109.649 108.800 -0.124 0.000 2.399 41 G HA2 0.565 4.524 3.960 -0.001 0.000 0.256 41 G HA3 0.565 4.524 3.960 -0.001 0.000 0.256 41 G C -0.837 174.010 174.900 -0.088 0.000 1.236 41 G CA -0.039 44.960 45.100 -0.169 0.000 0.914 41 G HN 1.705 nan 8.290 nan 0.000 0.482 42 T N -2.743 111.754 114.554 -0.095 0.000 2.900 42 T HA 0.674 5.024 4.350 -0.001 0.000 0.303 42 T C -1.761 173.008 174.700 0.115 0.000 1.142 42 T CA -0.575 61.544 62.100 0.032 0.000 1.007 42 T CB 2.429 71.306 68.868 0.016 0.000 1.156 42 T HN 1.068 nan 8.240 nan 0.000 0.490 43 Y N 1.453 121.830 120.300 0.129 0.000 2.341 43 Y HA 0.568 5.117 4.550 -0.001 0.000 0.338 43 Y C -0.030 176.058 175.900 0.313 0.000 0.965 43 Y CA -0.472 57.762 58.100 0.224 0.000 1.108 43 Y CB 1.289 39.900 38.460 0.251 0.000 1.180 43 Y HN 1.007 nan 8.280 nan 0.000 0.458 44 E N 1.948 122.246 120.200 0.163 0.000 2.446 44 E HA 0.585 4.935 4.350 -0.001 0.000 0.276 44 E C -1.216 175.479 176.600 0.158 0.000 0.969 44 E CA -1.187 55.351 56.400 0.231 0.000 0.800 44 E CB 1.471 31.247 29.700 0.127 0.000 1.341 44 E HN 0.491 nan 8.360 nan 0.000 0.460 45 S N -0.086 115.722 115.700 0.180 0.000 2.634 45 S HA 0.416 4.885 4.470 -0.001 0.000 0.261 45 S C 1.376 176.036 174.600 0.099 0.000 1.271 45 S CA -0.158 58.125 58.200 0.137 0.000 0.985 45 S CB 1.160 64.434 63.200 0.125 0.000 0.968 45 S HN 0.817 nan 8.310 nan 0.000 0.568 46 A N 0.895 123.770 122.820 0.092 0.000 1.903 46 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 46 A C 2.113 179.739 177.584 0.070 0.000 1.191 46 A CA 2.260 54.349 52.037 0.087 0.000 0.638 46 A CB -1.631 17.405 19.000 0.061 0.000 0.823 46 A HN 0.805 nan 8.150 nan 0.000 0.451 47 V N -1.370 118.576 119.914 0.053 0.000 2.221 47 V HA 0.221 4.340 4.120 -0.001 0.000 0.242 47 V C 2.073 178.190 176.094 0.039 0.000 1.041 47 V CA 1.960 64.282 62.300 0.037 0.000 0.995 47 V CB -1.608 30.230 31.823 0.025 0.000 0.635 47 V HN 1.474 nan 8.190 nan 0.000 0.448 48 G N 1.173 110.000 108.800 0.045 0.000 2.151 48 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.156 48 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.156 48 G C -0.126 174.785 174.900 0.019 0.000 1.017 48 G CA 0.058 45.182 45.100 0.041 0.000 0.686 48 G HN 0.916 nan 8.290 nan 0.000 0.503 49 N N -0.145 118.560 118.700 0.008 0.000 2.340 49 N HA 0.546 5.285 4.740 -0.001 0.000 0.236 49 N C 1.710 177.196 175.510 -0.040 0.000 1.296 49 N CA 0.718 53.752 53.050 -0.025 0.000 0.896 49 N CB 0.712 39.173 38.487 -0.043 0.000 1.127 49 N HN 0.711 nan 8.380 nan 0.000 0.442 50 A N 0.777 123.553 122.820 -0.073 0.000 1.892 50 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 50 A C 1.759 179.292 177.584 -0.085 0.000 1.188 50 A CA 1.690 53.690 52.037 -0.063 0.000 0.631 50 A CB -0.958 17.999 19.000 -0.072 0.000 0.822 50 A HN 0.881 nan 8.150 nan 0.000 0.447 51 E N 0.027 120.095 120.200 -0.220 0.000 2.472 51 E HA -0.081 4.269 4.350 -0.001 0.000 0.200 51 E C 1.557 178.120 176.600 -0.062 0.000 1.046 51 E CA 0.946 57.249 56.400 -0.162 0.000 0.871 51 E CB -0.136 29.414 29.700 -0.250 0.000 0.806 51 E HN 0.761 nan 8.360 nan 0.000 0.533 52 S N 0.087 115.769 115.700 -0.031 0.000 2.554 52 S HA 0.163 4.632 4.470 -0.001 0.000 0.226 52 S C 0.494 175.153 174.600 0.100 0.000 0.980 52 S CA -0.594 57.672 58.200 0.109 0.000 0.939 52 S CB 0.329 63.618 63.200 0.148 0.000 0.832 52 S HN -0.012 nan 8.310 nan 0.000 0.486 53 R N 0.934 121.363 120.500 -0.119 0.000 2.312 53 R HA 0.536 4.876 4.340 -0.001 0.000 0.311 53 R C -1.566 174.562 176.300 -0.286 0.000 1.004 53 R CA -0.335 55.739 56.100 -0.042 0.000 0.902 53 R CB 0.776 31.067 30.300 -0.014 0.000 1.073 53 R HN 0.355 nan 8.270 nan 0.000 0.457 54 Y N 0.150 120.575 120.300 0.208 0.000 2.512 54 Y HA 0.273 4.822 4.550 -0.001 0.000 0.348 54 Y C 0.211 176.164 175.900 0.088 0.000 0.990 54 Y CA -1.048 57.142 58.100 0.151 0.000 1.033 54 Y CB 1.639 40.198 38.460 0.164 0.000 1.259 54 Y HN 0.182 nan 8.280 nan 0.000 0.461 55 V N 4.394 124.411 119.914 0.171 0.000 2.686 55 V HA 0.314 4.433 4.120 -0.001 0.000 0.295 55 V C -0.329 175.812 176.094 0.078 0.000 1.055 55 V CA -0.291 62.064 62.300 0.092 0.000 1.050 55 V CB 0.781 32.635 31.823 0.051 0.000 0.984 55 V HN 0.579 nan 8.190 nan 0.000 0.482 56 L N 2.903 124.167 121.223 0.068 0.000 2.388 56 L HA 0.991 5.331 4.340 -0.001 0.000 0.264 56 L C -0.548 176.365 176.870 0.072 0.000 0.998 56 L CA -0.194 54.700 54.840 0.090 0.000 0.817 56 L CB 2.297 44.428 42.059 0.119 0.000 1.338 56 L HN 0.548 nan 8.230 nan 0.000 0.414 57 T N 0.732 115.359 114.554 0.123 0.000 2.916 57 T HA 0.924 5.273 4.350 -0.001 0.000 0.305 57 T C -0.490 174.322 174.700 0.187 0.000 1.119 57 T CA 0.188 62.353 62.100 0.108 0.000 1.008 57 T CB 1.448 70.359 68.868 0.071 0.000 1.129 57 T HN 1.387 nan 8.240 nan 0.000 0.480 58 G N 2.662 111.568 108.800 0.177 0.000 2.561 58 G HA2 0.698 4.658 3.960 -0.001 0.000 0.310 58 G HA3 0.698 4.658 3.960 -0.001 0.000 0.310 58 G C -1.995 173.021 174.900 0.192 0.000 1.292 58 G CA -0.761 44.478 45.100 0.233 0.000 0.811 58 G HN 0.719 nan 8.290 nan 0.000 0.482 59 R N -1.178 119.453 120.500 0.218 0.000 2.774 59 R HA 0.625 4.965 4.340 -0.001 0.000 0.272 59 R C -1.658 174.806 176.300 0.274 0.000 1.000 59 R CA -0.663 55.554 56.100 0.194 0.000 0.906 59 R CB 1.731 32.089 30.300 0.097 0.000 1.227 59 R HN 0.917 nan 8.270 nan 0.000 0.468 60 Y N -2.231 118.103 120.300 0.056 0.000 2.597 60 Y HA 0.428 4.977 4.550 -0.001 0.000 0.340 60 Y C -0.916 175.008 175.900 0.039 0.000 1.097 60 Y CA -1.584 56.548 58.100 0.055 0.000 1.037 60 Y CB 1.058 39.540 38.460 0.037 0.000 1.305 60 Y HN 0.426 nan 8.280 nan 0.000 0.463 61 D N 1.469 121.850 120.400 -0.032 0.000 2.344 61 D HA 0.132 4.771 4.640 -0.001 0.000 0.253 61 D C 0.740 176.910 176.300 -0.216 0.000 1.255 61 D CA 0.530 54.461 54.000 -0.117 0.000 0.894 61 D CB 0.967 41.784 40.800 0.029 0.000 1.067 61 D HN 0.691 nan 8.370 nan 0.000 0.492 62 S N 2.360 117.797 115.700 -0.439 0.000 2.607 62 S HA 0.159 4.628 4.470 -0.001 0.000 0.224 62 S C 0.893 175.462 174.600 -0.052 0.000 0.969 62 S CA -0.024 57.986 58.200 -0.317 0.000 0.927 62 S CB 0.279 63.251 63.200 -0.381 0.000 0.772 62 S HN 0.461 nan 8.310 nan 0.000 0.533 63 A N 2.596 125.396 122.820 -0.034 0.000 3.317 63 A HA 0.550 4.869 4.320 -0.001 0.000 0.307 63 A C -2.473 175.129 177.584 0.031 0.000 1.003 63 A CA -1.316 50.727 52.037 0.009 0.000 0.882 63 A CB 0.353 19.348 19.000 -0.008 0.000 1.136 63 A HN 0.377 nan 8.150 nan 0.000 0.488 64 P HA 0.375 nan 4.420 nan 0.000 0.272 64 P C 0.390 177.728 177.300 0.063 0.000 1.240 64 P CA 0.082 63.228 63.100 0.078 0.000 0.791 64 P CB 0.865 32.639 31.700 0.124 0.000 0.978 65 A N 1.362 124.217 122.820 0.057 0.000 2.448 65 A HA 0.310 4.630 4.320 -0.001 0.000 0.239 65 A C 1.133 178.748 177.584 0.052 0.000 1.080 65 A CA 0.390 52.455 52.037 0.046 0.000 0.779 65 A CB -0.591 18.434 19.000 0.040 0.000 1.026 65 A HN 0.652 nan 8.150 nan 0.000 0.499 66 T N -2.077 112.502 114.554 0.042 0.000 3.248 66 T HA 0.258 4.607 4.350 -0.001 0.000 0.271 66 T C -0.134 174.588 174.700 0.036 0.000 1.005 66 T CA 0.380 62.506 62.100 0.043 0.000 0.902 66 T CB -0.361 68.530 68.868 0.038 0.000 1.102 66 T HN 0.665 nan 8.240 nan 0.000 0.548 67 D N 0.288 120.708 120.400 0.034 0.000 2.342 67 D HA 0.339 4.978 4.640 -0.001 0.000 0.221 67 D C 1.604 177.921 176.300 0.029 0.000 1.101 67 D CA 0.111 54.128 54.000 0.028 0.000 0.837 67 D CB -0.382 40.433 40.800 0.025 0.000 0.938 67 D HN 0.468 nan 8.370 nan 0.000 0.508 68 G N -0.661 108.160 108.800 0.034 0.000 2.159 68 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.227 68 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.227 68 G C 0.335 175.254 174.900 0.032 0.000 0.986 68 G CA 0.065 45.184 45.100 0.031 0.000 0.651 68 G HN 0.377 nan 8.290 nan 0.000 0.523 69 S N 0.198 115.922 115.700 0.039 0.000 2.603 69 S HA 0.617 5.086 4.470 -0.001 0.000 0.268 69 S C 1.175 175.809 174.600 0.056 0.000 1.317 69 S CA 0.137 58.362 58.200 0.042 0.000 1.012 69 S CB 1.328 64.555 63.200 0.044 0.000 0.926 69 S HN 1.207 nan 8.310 nan 0.000 0.539 70 G N 0.520 109.353 108.800 0.055 0.000 2.621 70 G HA2 0.413 4.372 3.960 -0.001 0.000 0.271 70 G HA3 0.413 4.372 3.960 -0.001 0.000 0.271 70 G C -0.722 174.255 174.900 0.129 0.000 1.236 70 G CA -0.440 44.705 45.100 0.075 0.000 0.958 70 G HN 0.572 nan 8.290 nan 0.000 0.512 71 T N 0.815 115.491 114.554 0.203 0.000 2.770 71 T HA 0.551 4.901 4.350 -0.001 0.000 0.297 71 T C 0.557 175.387 174.700 0.215 0.000 0.997 71 T CA -0.025 62.218 62.100 0.238 0.000 0.949 71 T CB 1.060 70.138 68.868 0.350 0.000 0.941 71 T HN 0.813 nan 8.240 nan 0.000 0.457 72 A N 4.069 126.986 122.820 0.162 0.000 2.462 72 A HA 0.645 4.964 4.320 -0.001 0.000 0.243 72 A C -0.153 177.540 177.584 0.183 0.000 1.076 72 A CA -0.185 51.938 52.037 0.143 0.000 0.773 72 A CB -0.353 18.705 19.000 0.098 0.000 1.010 72 A HN 0.822 nan 8.150 nan 0.000 0.493 73 L N -0.894 120.439 121.223 0.184 0.000 2.765 73 L HA 1.026 5.365 4.340 -0.001 0.000 0.263 73 L C -0.187 176.804 176.870 0.202 0.000 1.068 73 L CA -0.012 54.968 54.840 0.233 0.000 0.903 73 L CB 1.105 43.337 42.059 0.287 0.000 1.512 73 L HN 1.327 nan 8.230 nan 0.000 0.404 74 G N -1.359 107.596 108.800 0.258 0.000 2.667 74 G HA2 0.633 4.593 3.960 -0.001 0.000 0.294 74 G HA3 0.633 4.593 3.960 -0.001 0.000 0.294 74 G C -2.487 172.615 174.900 0.336 0.000 1.467 74 G CA -0.036 45.167 45.100 0.172 0.000 0.852 74 G HN 1.566 nan 8.290 nan 0.000 0.521 75 W N -0.390 120.972 121.300 0.103 0.000 3.074 75 W HA 0.817 5.477 4.660 -0.001 0.000 0.332 75 W C -1.046 175.562 176.519 0.148 0.000 1.253 75 W CA -1.237 56.160 57.345 0.086 0.000 1.180 75 W CB 1.022 30.499 29.460 0.029 0.000 1.445 75 W HN 0.616 nan 8.180 nan 0.000 0.573 76 T N 1.618 116.363 114.554 0.319 0.000 2.893 76 T HA 0.668 5.018 4.350 -0.001 0.000 0.291 76 T C -1.527 173.257 174.700 0.141 0.000 1.028 76 T CA -0.693 61.498 62.100 0.153 0.000 0.995 76 T CB 1.930 70.826 68.868 0.046 0.000 1.051 76 T HN 0.470 nan 8.240 nan 0.000 0.470 77 V N 1.812 121.685 119.914 -0.068 0.000 2.569 77 V HA 0.714 4.833 4.120 -0.001 0.000 0.301 77 V C -0.244 175.440 176.094 -0.684 0.000 1.044 77 V CA -1.010 61.065 62.300 -0.375 0.000 0.874 77 V CB 1.610 33.007 31.823 -0.710 0.000 1.002 77 V HN 1.123 nan 8.190 nan 0.000 0.424 78 A N 3.933 126.493 122.820 -0.433 0.000 2.289 78 A HA 0.570 4.890 4.320 -0.001 0.000 0.298 78 A C -0.434 176.937 177.584 -0.355 0.000 1.208 78 A CA -0.420 51.418 52.037 -0.331 0.000 0.845 78 A CB 0.198 19.139 19.000 -0.098 0.000 1.125 78 A HN 0.943 nan 8.150 nan 0.000 0.517 79 W N 2.729 123.975 121.300 -0.091 0.000 1.435 79 W HA 0.302 4.962 4.660 -0.001 0.000 0.471 79 W C 0.799 177.337 176.519 0.033 0.000 0.590 79 W CA 0.081 57.281 57.345 -0.241 0.000 2.419 79 W CB 0.001 29.261 29.460 -0.332 0.000 1.251 79 W HN 0.614 nan 8.180 nan 0.000 0.338 80 K N 2.482 123.109 120.400 0.378 0.000 2.482 80 K HA 0.260 4.580 4.320 -0.001 0.000 0.251 80 K C -0.558 176.235 176.600 0.321 0.000 0.936 80 K CA -0.584 55.901 56.287 0.331 0.000 0.791 80 K CB 1.081 33.669 32.500 0.146 0.000 1.213 80 K HN 0.161 nan 8.250 nan 0.000 0.428 81 N N 1.230 120.044 118.700 0.190 0.000 3.343 81 N HA 0.231 4.971 4.740 -0.001 0.000 0.330 81 N C -0.191 175.291 175.510 -0.046 0.000 1.560 81 N CA -0.780 52.274 53.050 0.007 0.000 0.752 81 N CB 0.085 38.453 38.487 -0.199 0.000 1.863 81 N HN 0.407 nan 8.380 nan 0.000 0.636 82 N N -1.128 117.469 118.700 -0.171 0.000 2.571 82 N HA 0.026 4.765 4.740 -0.001 0.000 0.189 82 N C -0.213 174.972 175.510 -0.542 0.000 1.154 82 N CA 0.704 53.538 53.050 -0.362 0.000 0.907 82 N CB -0.092 38.094 38.487 -0.502 0.000 0.977 82 N HN 0.483 nan 8.380 nan 0.000 0.449 83 Y N -0.334 119.956 120.300 -0.016 0.000 2.572 83 Y HA 0.327 4.877 4.550 -0.001 0.000 0.274 83 Y C 0.660 176.573 175.900 0.022 0.000 1.135 83 Y CA -0.139 57.959 58.100 -0.003 0.000 1.230 83 Y CB 0.723 39.172 38.460 -0.019 0.000 1.293 83 Y HN -0.206 nan 8.280 nan 0.000 0.501 84 R N 0.088 120.703 120.500 0.193 0.000 2.836 84 R HA 0.485 4.824 4.340 -0.001 0.000 0.269 84 R C -1.530 174.861 176.300 0.150 0.000 1.010 84 R CA -0.973 55.226 56.100 0.165 0.000 0.930 84 R CB 1.594 32.023 30.300 0.214 0.000 1.218 84 R HN -0.168 nan 8.270 nan 0.000 0.473 85 N N 0.080 118.808 118.700 0.046 0.000 2.549 85 N HA 0.276 5.015 4.740 -0.001 0.000 0.290 85 N C -1.174 174.198 175.510 -0.231 0.000 1.122 85 N CA -0.287 52.715 53.050 -0.080 0.000 0.885 85 N CB 2.154 40.507 38.487 -0.224 0.000 1.455 85 N HN 0.742 nan 8.380 nan 0.000 0.521 86 A N 2.324 125.092 122.820 -0.087 0.000 2.345 86 A HA 0.175 4.494 4.320 -0.001 0.000 0.225 86 A C 0.004 177.587 177.584 -0.003 0.000 1.243 86 A CA -0.038 51.958 52.037 -0.068 0.000 0.875 86 A CB -0.532 18.444 19.000 -0.040 0.000 0.929 86 A HN 0.778 nan 8.150 nan 0.000 0.502 87 H N 0.665 119.793 119.070 0.097 0.000 2.527 87 H HA -0.162 4.394 4.556 -0.001 0.000 0.321 87 H C 0.142 175.512 175.328 0.070 0.000 1.092 87 H CA 1.004 57.095 56.048 0.071 0.000 1.118 87 H CB -2.012 27.776 29.762 0.043 0.000 1.536 87 H HN 0.808 nan 8.280 nan 0.000 0.407 88 S N -1.889 113.927 115.700 0.194 0.000 2.611 88 S HA 0.905 5.375 4.470 -0.001 0.000 0.268 88 S C -0.808 173.916 174.600 0.206 0.000 1.156 88 S CA -0.528 57.784 58.200 0.187 0.000 0.817 88 S CB 2.861 66.165 63.200 0.174 0.000 1.122 88 S HN 0.922 nan 8.310 nan 0.000 0.466 89 A N 0.558 123.451 122.820 0.120 0.000 2.520 89 A HA 0.848 5.167 4.320 -0.001 0.000 0.298 89 A C -0.695 176.844 177.584 -0.075 0.000 1.051 89 A CA -0.710 51.279 52.037 -0.081 0.000 0.690 89 A CB 1.693 20.636 19.000 -0.096 0.000 1.281 89 A HN 0.867 nan 8.150 nan 0.000 0.402 90 T N 1.891 116.302 114.554 -0.239 0.000 2.863 90 T HA 0.746 5.095 4.350 -0.001 0.000 0.285 90 T C -0.153 174.287 174.700 -0.434 0.000 1.009 90 T CA -0.130 61.749 62.100 -0.369 0.000 0.989 90 T CB 1.530 70.021 68.868 -0.628 0.000 1.004 90 T HN 1.073 nan 8.240 nan 0.000 0.455 91 T N -0.016 114.289 114.554 -0.415 0.000 2.841 91 T HA 0.633 4.983 4.350 -0.001 0.000 0.283 91 T C -1.136 173.338 174.700 -0.377 0.000 1.000 91 T CA -0.863 61.077 62.100 -0.267 0.000 0.977 91 T CB 1.240 70.024 68.868 -0.139 0.000 0.979 91 T HN 0.551 nan 8.240 nan 0.000 0.446 92 W N 1.674 122.608 121.300 -0.610 0.000 2.529 92 W HA 0.597 5.256 4.660 -0.001 0.000 0.321 92 W C -0.038 176.147 176.519 -0.556 0.000 1.047 92 W CA -0.838 56.103 57.345 -0.673 0.000 1.216 92 W CB 2.314 30.887 29.460 -1.478 0.000 1.357 92 W HN 0.717 nan 8.180 nan 0.000 0.489 93 S N 1.885 117.540 115.700 -0.075 0.000 2.561 93 S HA 0.874 5.343 4.470 -0.001 0.000 0.303 93 S C -0.128 174.486 174.600 0.024 0.000 1.110 93 S CA 0.006 58.187 58.200 -0.033 0.000 1.034 93 S CB 1.358 64.546 63.200 -0.020 0.000 1.010 93 S HN 0.764 nan 8.310 nan 0.000 0.482 94 G N 2.751 111.586 108.800 0.058 0.000 2.450 94 G HA2 0.522 4.482 3.960 -0.001 0.000 0.273 94 G HA3 0.522 4.482 3.960 -0.001 0.000 0.273 94 G C -2.088 172.883 174.900 0.118 0.000 1.221 94 G CA -0.588 44.568 45.100 0.094 0.000 0.900 94 G HN 0.894 nan 8.290 nan 0.000 0.483 95 Q N -1.284 118.594 119.800 0.130 0.000 2.377 95 Q HA 0.608 4.948 4.340 -0.001 0.000 0.279 95 Q C -1.954 174.139 176.000 0.155 0.000 1.049 95 Q CA -1.056 54.834 55.803 0.145 0.000 0.825 95 Q CB 2.602 31.405 28.738 0.109 0.000 1.401 95 Q HN 0.785 nan 8.270 nan 0.000 0.404 96 Y N 1.713 122.045 120.300 0.053 0.000 2.313 96 Y HA 0.545 5.095 4.550 -0.001 0.000 0.332 96 Y C -1.426 174.520 175.900 0.077 0.000 1.071 96 Y CA -0.499 57.618 58.100 0.028 0.000 1.169 96 Y CB 1.344 39.805 38.460 0.002 0.000 1.192 96 Y HN 0.491 nan 8.280 nan 0.000 0.487 97 V N 7.222 126.772 119.914 -0.606 0.000 2.407 97 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 97 V C 0.594 176.246 176.094 -0.737 0.000 1.018 97 V CA -0.485 61.524 62.300 -0.485 0.000 0.842 97 V CB 0.954 32.675 31.823 -0.169 0.000 0.996 97 V HN 1.071 nan 8.190 nan 0.000 0.426 98 G N 2.460 110.887 108.800 -0.622 0.000 2.580 98 G HA2 0.746 4.706 3.960 -0.001 0.000 0.278 98 G HA3 0.746 4.706 3.960 -0.001 0.000 0.278 98 G C 0.196 175.055 174.900 -0.067 0.000 1.212 98 G CA 0.229 45.164 45.100 -0.275 0.000 0.939 98 G HN 1.493 nan 8.290 nan 0.000 0.513 99 G N -2.090 106.727 108.800 0.028 0.000 2.347 99 G HA2 0.469 4.428 3.960 -0.001 0.000 0.341 99 G HA3 0.469 4.428 3.960 -0.001 0.000 0.341 99 G C 0.777 175.704 174.900 0.045 0.000 1.287 99 G CA 0.369 45.488 45.100 0.032 0.000 0.984 99 G HN 1.556 nan 8.290 nan 0.000 0.526 100 A N -1.056 121.785 122.820 0.035 0.000 1.972 100 A HA 0.216 4.536 4.320 -0.001 0.000 0.219 100 A C 1.325 178.932 177.584 0.038 0.000 1.169 100 A CA 2.464 54.520 52.037 0.032 0.000 0.635 100 A CB -0.107 18.908 19.000 0.024 0.000 0.810 100 A HN 0.609 nan 8.150 nan 0.000 0.446 101 E N 0.310 120.537 120.200 0.044 0.000 3.312 101 E HA 0.517 4.866 4.350 -0.001 0.000 0.215 101 E C -0.322 176.330 176.600 0.087 0.000 1.160 101 E CA -0.158 56.279 56.400 0.062 0.000 1.267 101 E CB 0.078 29.810 29.700 0.054 0.000 1.361 101 E HN 0.441 nan 8.360 nan 0.000 0.433 102 A N 2.814 125.700 122.820 0.109 0.000 2.466 102 A HA 0.439 4.758 4.320 -0.001 0.000 0.238 102 A C 0.534 178.317 177.584 0.332 0.000 1.074 102 A CA -0.001 52.133 52.037 0.160 0.000 0.774 102 A CB 0.391 19.544 19.000 0.254 0.000 1.015 102 A HN 0.545 nan 8.150 nan 0.000 0.498 103 R N 0.520 121.204 120.500 0.307 0.000 2.712 103 R HA 0.530 4.869 4.340 -0.001 0.000 0.272 103 R C -2.209 174.190 176.300 0.165 0.000 1.032 103 R CA -0.668 55.679 56.100 0.411 0.000 0.874 103 R CB 0.414 30.879 30.300 0.275 0.000 1.256 103 R HN 0.528 nan 8.270 nan 0.000 0.468 104 I N 1.689 122.341 120.570 0.137 0.000 2.410 104 I HA 0.343 4.513 4.170 -0.001 0.000 0.286 104 I C -0.636 175.631 176.117 0.250 0.000 1.009 104 I CA -0.811 60.536 61.300 0.080 0.000 1.111 104 I CB 1.812 39.718 38.000 -0.156 0.000 1.262 104 I HN 0.508 nan 8.210 nan 0.000 0.443 105 N N 4.621 123.435 118.700 0.190 0.000 2.422 105 N HA 0.489 5.228 4.740 -0.001 0.000 0.266 105 N C -0.408 175.228 175.510 0.210 0.000 1.007 105 N CA -0.424 52.742 53.050 0.193 0.000 0.941 105 N CB 1.586 40.143 38.487 0.117 0.000 1.115 105 N HN 0.623 nan 8.380 nan 0.000 0.492 106 T N -0.744 113.978 114.554 0.279 0.000 2.887 106 T HA 0.436 4.785 4.350 -0.001 0.000 0.292 106 T C -1.021 173.827 174.700 0.246 0.000 1.087 106 T CA -0.916 61.348 62.100 0.273 0.000 1.009 106 T CB 1.878 70.994 68.868 0.413 0.000 1.203 106 T HN 0.276 nan 8.240 nan 0.000 0.518 107 Q N 0.727 120.618 119.800 0.151 0.000 2.372 107 Q HA 0.497 4.837 4.340 -0.001 0.000 0.273 107 Q C -1.250 174.742 176.000 -0.013 0.000 1.078 107 Q CA -0.933 54.873 55.803 0.006 0.000 0.806 107 Q CB 2.686 31.392 28.738 -0.052 0.000 1.332 107 Q HN 0.860 nan 8.270 nan 0.000 0.435 108 W N 2.002 123.194 121.300 -0.179 0.000 2.975 108 W HA 0.763 5.423 4.660 0.001 0.000 0.342 108 W C -1.919 174.400 176.519 -0.333 0.000 1.168 108 W CA -1.090 56.005 57.345 -0.417 0.000 1.141 108 W CB 0.800 29.724 29.460 -0.893 0.000 1.445 108 W HN 0.428 nan 8.180 nan 0.000 0.560 109 L N 3.322 124.572 121.223 0.044 0.000 2.376 109 L HA 0.383 4.722 4.340 -0.001 0.000 0.275 109 L C -0.960 175.947 176.870 0.062 0.000 0.987 109 L CA -0.962 53.898 54.840 0.034 0.000 0.828 109 L CB 1.860 43.886 42.059 -0.056 0.000 1.249 109 L HN 0.280 nan 8.230 nan 0.000 0.409 110 L N 3.293 124.615 121.223 0.164 0.000 2.294 110 L HA 0.579 4.919 4.340 -0.001 0.000 0.283 110 L C -0.398 176.490 176.870 0.030 0.000 1.015 110 L CA 0.338 55.213 54.840 0.058 0.000 0.831 110 L CB 1.560 43.650 42.059 0.051 0.000 1.217 110 L HN 0.452 nan 8.230 nan 0.000 0.420 111 T N 3.294 117.852 114.554 0.007 0.000 2.794 111 T HA 0.566 4.915 4.350 -0.001 0.000 0.280 111 T C -0.115 174.594 174.700 0.016 0.000 0.987 111 T CA -0.382 61.717 62.100 -0.002 0.000 0.993 111 T CB 1.167 70.027 68.868 -0.012 0.000 0.939 111 T HN 0.654 nan 8.240 nan 0.000 0.449 112 S N 1.399 117.099 115.700 -0.000 0.000 2.565 112 S HA 0.650 5.120 4.470 -0.001 0.000 0.290 112 S C 0.699 175.306 174.600 0.011 0.000 1.150 112 S CA -0.888 57.323 58.200 0.018 0.000 1.058 112 S CB 1.395 64.592 63.200 -0.005 0.000 1.032 112 S HN 0.898 nan 8.310 nan 0.000 0.510 113 G N 1.892 110.714 108.800 0.035 0.000 2.361 113 G HA2 0.464 4.423 3.960 -0.001 0.000 0.260 113 G HA3 0.464 4.423 3.960 -0.001 0.000 0.260 113 G C 0.067 174.957 174.900 -0.016 0.000 1.261 113 G CA -0.220 44.885 45.100 0.008 0.000 0.897 113 G HN 0.702 nan 8.290 nan 0.000 0.499 114 T N -0.973 113.566 114.554 -0.024 0.000 2.838 114 T HA 0.744 5.093 4.350 -0.001 0.000 0.292 114 T C 0.500 175.189 174.700 -0.018 0.000 1.113 114 T CA -0.241 61.842 62.100 -0.029 0.000 1.008 114 T CB 1.482 70.324 68.868 -0.043 0.000 1.259 114 T HN 0.736 nan 8.240 nan 0.000 0.520 115 T N -0.546 114.003 114.554 -0.009 0.000 2.788 115 T HA 0.343 4.693 4.350 -0.001 0.000 0.287 115 T C 1.103 175.816 174.700 0.021 0.000 1.007 115 T CA -0.633 61.469 62.100 0.004 0.000 1.005 115 T CB 0.483 69.358 68.868 0.012 0.000 1.012 115 T HN 0.628 nan 8.240 nan 0.000 0.530 116 E N 0.629 120.845 120.200 0.028 0.000 2.118 116 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 116 E C 2.422 179.067 176.600 0.076 0.000 0.992 116 E CA 1.485 57.910 56.400 0.043 0.000 0.804 116 E CB -0.741 28.979 29.700 0.033 0.000 0.741 116 E HN 0.828 nan 8.360 nan 0.000 0.458 117 A N 1.383 124.250 122.820 0.079 0.000 2.015 117 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 117 A C 1.635 179.349 177.584 0.216 0.000 1.163 117 A CA 1.095 53.206 52.037 0.123 0.000 0.646 117 A CB -0.128 18.927 19.000 0.091 0.000 0.806 117 A HN 0.107 nan 8.150 nan 0.000 0.448 118 N N -0.445 118.334 118.700 0.132 0.000 2.230 118 N HA 0.242 4.981 4.740 -0.001 0.000 0.202 118 N C 1.360 176.834 175.510 -0.060 0.000 1.119 118 N CA 0.739 53.824 53.050 0.058 0.000 0.851 118 N CB 0.240 38.714 38.487 -0.023 0.000 0.990 118 N HN 0.421 nan 8.380 nan 0.000 0.497 119 A N 1.309 124.161 122.820 0.054 0.000 1.972 119 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 119 A C 1.941 179.535 177.584 0.016 0.000 1.169 119 A CA 0.882 52.932 52.037 0.022 0.000 0.635 119 A CB -0.902 18.135 19.000 0.062 0.000 0.810 119 A HN 0.630 nan 8.150 nan 0.000 0.446 120 W N 1.347 122.644 121.300 -0.005 0.000 2.392 120 W HA -0.112 4.547 4.660 -0.002 0.000 0.279 120 W C 0.778 177.292 176.519 -0.008 0.000 1.225 120 W CA 1.294 58.634 57.345 -0.007 0.000 1.233 120 W CB -0.513 28.943 29.460 -0.008 0.000 1.122 120 W HN 0.494 nan 8.180 nan 0.000 0.561 121 K N 1.400 121.193 120.400 -1.012 0.000 2.832 121 K HA 0.288 4.608 4.320 -0.001 0.000 0.211 121 K C 1.076 177.393 176.600 -0.471 0.000 1.112 121 K CA 0.519 56.228 56.287 -0.964 0.000 1.108 121 K CB -0.010 31.553 32.500 -1.563 0.000 0.899 121 K HN -0.025 nan 8.250 nan 0.000 0.464 122 S N -0.562 114.970 115.700 -0.281 0.000 2.528 122 S HA 0.018 4.487 4.470 -0.001 0.000 0.219 122 S C 0.375 174.911 174.600 -0.107 0.000 0.985 122 S CA -0.084 58.020 58.200 -0.160 0.000 0.914 122 S CB -0.044 63.099 63.200 -0.097 0.000 0.776 122 S HN 0.223 nan 8.310 nan 0.000 0.526 123 T N 2.505 116.994 114.554 -0.108 0.000 2.809 123 T HA 0.592 4.941 4.350 -0.001 0.000 0.284 123 T C -0.700 173.962 174.700 -0.063 0.000 0.992 123 T CA -0.576 61.486 62.100 -0.064 0.000 0.957 123 T CB 1.528 70.366 68.868 -0.051 0.000 0.942 123 T HN 0.181 nan 8.240 nan 0.000 0.439 124 L N 2.831 124.045 121.223 -0.014 0.000 2.343 124 L HA 0.795 5.135 4.340 -0.001 0.000 0.275 124 L C -0.176 176.647 176.870 -0.078 0.000 1.056 124 L CA -0.998 53.839 54.840 -0.006 0.000 0.804 124 L CB 1.636 43.767 42.059 0.120 0.000 1.203 124 L HN 0.339 nan 8.230 nan 0.000 0.440 125 V N 1.681 121.421 119.914 -0.289 0.000 2.735 125 V HA 0.981 5.100 4.120 -0.001 0.000 0.310 125 V C -0.158 175.314 176.094 -1.036 0.000 1.061 125 V CA 0.149 62.108 62.300 -0.568 0.000 0.913 125 V CB 1.744 33.367 31.823 -0.333 0.000 1.005 125 V HN 0.863 nan 8.190 nan 0.000 0.428 126 G N 3.976 111.720 108.800 -1.760 0.000 2.634 126 G HA2 0.698 4.657 3.960 -0.001 0.000 0.309 126 G HA3 0.698 4.657 3.960 -0.001 0.000 0.309 126 G C -1.638 172.460 174.900 -1.335 0.000 1.299 126 G CA -0.192 43.885 45.100 -1.705 0.000 0.798 126 G HN 1.525 nan 8.290 nan 0.000 0.490 127 H N -1.456 117.261 119.070 -0.587 0.000 2.974 127 H HA 0.774 5.330 4.556 -0.000 0.000 0.366 127 H C -1.980 173.505 175.328 0.262 0.000 1.155 127 H CA -0.966 55.011 56.048 -0.119 0.000 1.186 127 H CB 2.395 32.100 29.762 -0.095 0.000 1.799 127 H HN 0.309 nan 8.280 nan 0.000 0.541 128 D N 1.673 122.361 120.400 0.479 0.000 2.575 128 D HA 0.424 5.063 4.640 -0.001 0.000 0.236 128 D C -0.614 175.784 176.300 0.163 0.000 1.075 128 D CA -0.494 53.679 54.000 0.287 0.000 0.860 128 D CB 2.500 43.471 40.800 0.284 0.000 1.475 128 D HN 0.632 nan 8.370 nan 0.000 0.474 129 T N 1.573 116.116 114.554 -0.017 0.000 2.812 129 T HA 0.492 4.842 4.350 -0.001 0.000 0.282 129 T C -0.564 174.096 174.700 -0.067 0.000 0.990 129 T CA -0.445 61.697 62.100 0.071 0.000 0.960 129 T CB 0.314 69.252 68.868 0.117 0.000 0.948 129 T HN 0.057 nan 8.240 nan 0.000 0.438 130 F N 2.329 122.424 119.950 0.242 0.000 2.450 130 F HA 0.642 5.168 4.527 -0.001 0.000 0.332 130 F C 1.116 177.225 175.800 0.516 0.000 1.093 130 F CA -0.712 57.490 58.000 0.337 0.000 1.003 130 F CB 1.874 41.022 39.000 0.247 0.000 1.151 130 F HN 0.513 nan 8.300 nan 0.000 0.474 131 T N -1.684 113.307 114.554 0.729 0.000 2.901 131 T HA 0.408 4.757 4.350 -0.001 0.000 0.293 131 T C 0.343 175.290 174.700 0.413 0.000 1.084 131 T CA -1.045 61.407 62.100 0.586 0.000 1.008 131 T CB 2.071 71.137 68.868 0.330 0.000 1.170 131 T HN 0.580 nan 8.240 nan 0.000 0.509 132 K N -0.016 120.412 120.400 0.045 0.000 2.432 132 K HA 0.255 4.574 4.320 -0.001 0.000 0.196 132 K C 0.098 176.757 176.600 0.099 0.000 1.038 132 K CA 0.318 56.473 56.287 -0.220 0.000 0.986 132 K CB 0.162 32.432 32.500 -0.383 0.000 0.782 132 K HN 0.392 nan 8.250 nan 0.000 0.485 133 V N 1.803 121.810 119.914 0.156 0.000 2.628 133 V HA 0.170 4.290 4.120 -0.001 0.000 0.306 133 V C 0.152 176.252 176.094 0.010 0.000 1.045 133 V CA -1.177 61.165 62.300 0.070 0.000 0.905 133 V CB 1.906 33.740 31.823 0.017 0.000 0.997 133 V HN 0.071 nan 8.190 nan 0.000 0.436 134 K N 0.000 120.223 120.400 -0.295 0.000 2.780 134 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 134 K CA 0.000 56.057 56.287 -0.383 0.000 0.838 134 K CB 0.000 32.195 32.500 -0.508 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543