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 3hhq_1_K DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKXSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLEE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.605 176.600 0.008 0.000 0.988 7 K CA 0.000 56.295 56.287 0.014 0.000 0.838 7 K CB 0.000 32.508 32.500 0.014 0.000 1.064 8 V N 2.433 122.347 119.914 0.001 0.000 2.409 8 V HA 0.414 4.628 4.120 0.156 0.000 0.291 8 V C -0.622 175.454 176.094 -0.031 0.000 1.020 8 V CA -0.875 61.419 62.300 -0.010 0.000 0.848 8 V CB 1.192 33.014 31.823 -0.002 0.000 0.990 8 V HN 0.502 nan 8.190 nan 0.000 0.430 9 L N 5.892 127.072 121.223 -0.072 0.000 2.259 9 L HA 0.500 4.934 4.340 0.156 0.000 0.288 9 L C 0.080 176.905 176.870 -0.076 0.000 1.051 9 L CA -0.039 54.725 54.840 -0.126 0.000 0.824 9 L CB 0.492 42.359 42.059 -0.320 0.000 1.206 9 L HN 0.560 nan 8.230 nan 0.000 0.429 10 K N 6.442 126.836 120.400 -0.011 0.000 2.258 10 K HA 0.494 4.907 4.320 0.156 0.000 0.284 10 K C -0.838 175.796 176.600 0.056 0.000 1.051 10 K CA -0.447 55.850 56.287 0.017 0.000 0.923 10 K CB 1.293 33.809 32.500 0.026 0.000 1.046 10 K HN 0.479 nan 8.250 nan 0.000 0.474 11 I N 2.751 123.344 120.570 0.039 0.000 2.474 11 I HA 0.234 4.498 4.170 0.156 0.000 0.294 11 I C -0.315 175.833 176.117 0.051 0.000 1.005 11 I CA -0.500 60.843 61.300 0.072 0.000 1.113 11 I CB 1.694 39.717 38.000 0.037 0.000 1.289 11 I HN 0.652 nan 8.210 nan 0.000 0.436 12 Q N 6.153 125.988 119.800 0.058 0.000 2.325 12 Q HA 0.559 4.993 4.340 0.156 0.000 0.270 12 Q C -1.788 174.225 176.000 0.022 0.000 1.020 12 Q CA -0.654 55.162 55.803 0.020 0.000 0.785 12 Q CB 2.225 30.957 28.738 -0.009 0.000 1.259 12 Q HN 0.579 nan 8.270 nan 0.000 0.452 13 L N 4.760 125.991 121.223 0.013 0.000 2.265 13 L HA 0.466 4.899 4.340 0.156 0.000 0.289 13 L C 1.040 177.910 176.870 0.000 0.000 1.033 13 L CA -0.400 54.447 54.840 0.012 0.000 0.814 13 L CB 1.020 43.084 42.059 0.008 0.000 1.203 13 L HN 0.624 nan 8.230 nan 0.000 0.423 14 R N 1.169 121.669 120.500 -0.000 0.000 2.280 14 R HA 0.144 4.578 4.340 0.156 0.000 0.195 14 R C 0.284 176.580 176.300 -0.007 0.000 0.935 14 R CA 0.212 56.307 56.100 -0.009 0.000 1.033 14 R CB 0.422 30.713 30.300 -0.014 0.000 0.964 14 R HN 0.715 nan 8.270 nan 0.000 0.489 15 S N -1.835 113.863 115.700 -0.003 0.000 2.615 15 S HA 0.476 5.039 4.470 0.156 0.000 0.269 15 S C 0.362 174.959 174.600 -0.005 0.000 1.161 15 S CA -0.400 57.797 58.200 -0.004 0.000 0.817 15 S CB 1.569 64.767 63.200 -0.003 0.000 1.131 15 S HN -0.019 nan 8.310 nan 0.000 0.467 16 A N 1.032 123.847 122.820 -0.008 0.000 2.186 16 A HA 0.081 4.495 4.320 0.156 0.000 0.219 16 A C 1.823 179.398 177.584 -0.015 0.000 1.159 16 A CA 1.786 53.816 52.037 -0.012 0.000 0.680 16 A CB -1.199 17.793 19.000 -0.013 0.000 0.787 16 A HN 0.902 nan 8.150 nan 0.000 0.467 17 S N -0.410 115.285 115.700 -0.008 0.000 2.562 17 S HA 0.378 4.942 4.470 0.156 0.000 0.221 17 S C 1.048 175.647 174.600 -0.002 0.000 0.975 17 S CA 0.278 58.474 58.200 -0.006 0.000 0.918 17 S CB -0.281 62.919 63.200 0.002 0.000 0.772 17 S HN 0.754 nan 8.310 nan 0.000 0.531 18 A N 1.674 124.495 122.820 0.001 0.000 2.386 18 A HA 0.531 4.944 4.320 0.156 0.000 0.248 18 A C 0.261 177.829 177.584 -0.027 0.000 1.082 18 A CA -0.026 52.018 52.037 0.012 0.000 0.789 18 A CB 0.246 19.261 19.000 0.024 0.000 1.025 18 A HN 0.217 nan 8.150 nan 0.000 0.490 19 T N 1.305 115.842 114.554 -0.027 0.000 2.812 19 T HA 0.417 4.861 4.350 0.156 0.000 0.282 19 T C -0.211 174.473 174.700 -0.027 0.000 0.990 19 T CA -0.441 61.568 62.100 -0.151 0.000 0.960 19 T CB 1.233 69.754 68.868 -0.578 0.000 0.948 19 T HN 0.478 nan 8.240 nan 0.000 0.438 20 V N 6.008 125.903 119.914 -0.033 0.000 2.557 20 V HA 0.090 4.303 4.120 0.156 0.000 0.301 20 V C -1.873 174.289 176.094 0.113 0.000 1.026 20 V CA -1.089 61.232 62.300 0.035 0.000 1.137 20 V CB -0.295 31.538 31.823 0.016 0.000 0.917 20 V HN 0.719 nan 8.190 nan 0.000 0.484 21 P HA 0.177 nan 4.420 nan 0.000 0.266 21 P C -0.206 177.256 177.300 0.269 0.000 1.195 21 P CA 0.142 63.392 63.100 0.251 0.000 0.768 21 P CB 0.317 32.081 31.700 0.108 0.000 0.838 22 T N -0.251 114.498 114.554 0.324 0.000 2.887 22 T HA 0.549 4.993 4.350 0.156 0.000 0.288 22 T C -0.271 174.510 174.700 0.134 0.000 1.021 22 T CA -1.044 61.196 62.100 0.234 0.000 1.000 22 T CB 1.945 70.951 68.868 0.230 0.000 1.034 22 T HN 0.119 nan 8.240 nan 0.000 0.467 26 A N 0.368 123.150 122.820 -0.064 0.000 2.242 26 A HA 0.346 4.759 4.320 0.156 0.000 0.205 26 A C 1.368 178.909 177.584 -0.072 0.000 1.353 26 A CA 1.163 53.162 52.037 -0.064 0.000 1.005 26 A CB -0.365 18.611 19.000 -0.039 0.000 1.127 26 A HN 0.861 nan 8.150 nan 0.000 0.498 27 T N -2.215 112.300 114.554 -0.065 0.000 3.040 27 T HA 0.542 4.986 4.350 0.156 0.000 0.250 27 T C 0.950 175.600 174.700 -0.083 0.000 1.058 27 T CA 0.544 62.605 62.100 -0.065 0.000 0.988 27 T CB -0.349 68.493 68.868 -0.044 0.000 0.993 27 T HN 0.942 nan 8.240 nan 0.000 0.519 28 A N 1.169 123.930 122.820 -0.098 0.000 2.630 28 A HA 0.402 4.815 4.320 0.156 0.000 0.231 28 A C 1.866 179.362 177.584 -0.147 0.000 1.023 28 A CA 0.510 52.476 52.037 -0.119 0.000 0.773 28 A CB -0.416 18.498 19.000 -0.144 0.000 0.923 28 A HN 0.807 nan 8.150 nan 0.000 0.497 29 A N 2.605 125.353 122.820 -0.120 0.000 1.968 29 A HA 0.414 4.828 4.320 0.156 0.000 0.217 29 A C 1.320 178.814 177.584 -0.150 0.000 1.169 29 A CA 1.647 53.617 52.037 -0.111 0.000 0.638 29 A CB -0.443 18.515 19.000 -0.069 0.000 0.812 29 A HN 1.911 nan 8.150 nan 0.000 0.446 30 G N -2.552 106.134 108.800 -0.190 0.000 2.569 30 G HA2 0.540 4.593 3.960 0.156 0.000 0.300 30 G HA3 0.540 4.593 3.960 0.156 0.000 0.300 30 G C -1.364 173.362 174.900 -0.290 0.000 1.269 30 G CA -0.618 44.387 45.100 -0.158 0.000 0.959 30 G HN 0.088 nan 8.290 nan 0.000 0.478 31 Y N 0.700 120.941 120.300 -0.097 0.000 2.328 31 Y HA 0.253 4.896 4.550 0.155 0.000 0.337 31 Y C 0.443 176.288 175.900 -0.091 0.000 1.008 31 Y CA -0.808 57.242 58.100 -0.083 0.000 1.129 31 Y CB 1.306 39.699 38.460 -0.111 0.000 1.185 31 Y HN 0.333 nan 8.280 nan 0.000 0.476 32 D N 3.985 124.401 120.400 0.026 0.000 2.488 32 D HA 0.072 4.805 4.640 0.156 0.000 0.238 32 D C -0.216 175.993 176.300 -0.152 0.000 1.138 32 D CA 0.719 54.627 54.000 -0.153 0.000 0.873 32 D CB 1.046 41.661 40.800 -0.307 0.000 1.183 32 D HN 0.293 nan 8.370 nan 0.000 0.458 33 I N 2.752 123.196 120.570 -0.209 0.000 2.406 33 I HA 0.201 4.465 4.170 0.156 0.000 0.290 33 I C -0.411 175.612 176.117 -0.156 0.000 0.999 33 I CA -0.665 60.597 61.300 -0.063 0.000 1.124 33 I CB 0.619 38.653 38.000 0.056 0.000 1.289 33 I HN 0.197 nan 8.210 nan 0.000 0.441 34 Y N 3.562 123.900 120.300 0.065 0.000 2.360 34 Y HA 0.595 5.240 4.550 0.158 0.000 0.337 34 Y C 0.865 176.792 175.900 0.046 0.000 1.039 34 Y CA -0.766 57.364 58.100 0.051 0.000 1.109 34 Y CB 1.660 40.145 38.460 0.041 0.000 1.201 34 Y HN 0.668 nan 8.280 nan 0.000 0.458 35 A N 1.360 124.285 122.820 0.175 0.000 2.483 35 A HA 0.312 4.726 4.320 0.156 0.000 0.238 35 A C 0.851 178.498 177.584 0.106 0.000 1.070 35 A CA 0.365 52.469 52.037 0.112 0.000 0.770 35 A CB -0.003 19.036 19.000 0.065 0.000 1.008 35 A HN 0.921 nan 8.150 nan 0.000 0.497 36 S N -0.161 115.580 115.700 0.069 0.000 2.603 36 S HA 0.413 4.977 4.470 0.156 0.000 0.232 36 S C 0.119 174.734 174.600 0.025 0.000 1.016 36 S CA -0.106 58.122 58.200 0.046 0.000 0.976 36 S CB 0.163 63.389 63.200 0.044 0.000 0.921 36 S HN 0.721 nan 8.310 nan 0.000 0.516 37 Q N 1.297 121.109 119.800 0.020 0.000 2.353 37 Q HA 0.421 4.855 4.340 0.156 0.000 0.275 37 Q C -2.120 173.878 176.000 -0.004 0.000 1.029 37 Q CA -0.295 55.511 55.803 0.006 0.000 0.848 37 Q CB 1.690 30.431 28.738 0.006 0.000 1.390 37 Q HN 0.133 nan 8.270 nan 0.000 0.401 38 D N 1.902 122.294 120.400 -0.014 0.000 2.472 38 D HA 0.338 5.072 4.640 0.156 0.000 0.237 38 D C -0.404 175.878 176.300 -0.030 0.000 1.141 38 D CA 0.703 54.686 54.000 -0.029 0.000 0.875 38 D CB 0.498 41.279 40.800 -0.032 0.000 1.192 38 D HN 0.502 nan 8.370 nan 0.000 0.450 39 I N -0.004 120.537 120.570 -0.048 0.000 2.828 39 I HA 0.160 4.423 4.170 0.156 0.000 0.295 39 I C -1.288 174.790 176.117 -0.066 0.000 1.459 39 I CA -0.377 60.898 61.300 -0.041 0.000 1.015 39 I CB 2.107 40.094 38.000 -0.023 0.000 1.345 39 I HN 0.124 nan 8.210 nan 0.000 0.449 40 T N 6.812 121.340 114.554 -0.043 0.000 2.779 40 T HA 0.522 4.966 4.350 0.156 0.000 0.280 40 T C -0.355 174.351 174.700 0.010 0.000 0.987 40 T CA -0.368 61.708 62.100 -0.040 0.000 0.966 40 T CB 0.984 69.835 68.868 -0.028 0.000 0.933 40 T HN 0.190 nan 8.240 nan 0.000 0.442 41 I N 5.765 126.372 120.570 0.061 0.000 2.337 41 I HA 0.290 4.554 4.170 0.156 0.000 0.291 41 I C -2.232 173.942 176.117 0.094 0.000 1.046 41 I CA -3.762 57.594 61.300 0.094 0.000 1.324 41 I CB 0.162 38.259 38.000 0.161 0.000 1.409 41 I HN 0.267 nan 8.210 nan 0.000 0.494 42 P HA 0.119 nan 4.420 nan 0.000 0.271 42 P C -0.142 177.198 177.300 0.066 0.000 1.216 42 P CA -0.384 62.751 63.100 0.059 0.000 0.776 42 P CB 0.532 32.259 31.700 0.046 0.000 0.881 43 A N 4.996 127.855 122.820 0.066 0.000 2.615 43 A HA -0.042 4.371 4.320 0.156 0.000 0.240 43 A C 1.127 178.747 177.584 0.061 0.000 1.003 43 A CA 0.486 52.559 52.037 0.061 0.000 0.778 43 A CB -0.926 18.106 19.000 0.054 0.000 0.907 43 A HN 0.682 nan 8.150 nan 0.000 0.507 44 M N -0.454 119.187 119.600 0.068 0.000 2.763 44 M HA -0.212 4.362 4.480 0.156 0.000 0.178 44 M C 0.636 176.994 176.300 0.096 0.000 0.620 44 M CA 1.614 56.968 55.300 0.089 0.000 0.594 44 M CB -2.611 30.034 32.600 0.074 0.000 2.167 44 M HN 1.313 nan 8.290 nan 0.000 0.512 45 G N -0.459 108.394 108.800 0.088 0.000 3.247 45 G HA2 0.790 4.844 3.960 0.156 0.000 0.226 45 G HA3 0.790 4.844 3.960 0.156 0.000 0.226 45 G C -0.583 174.389 174.900 0.120 0.000 1.220 45 G CA 0.220 45.382 45.100 0.104 0.000 0.875 45 G HN 0.502 nan 8.290 nan 0.000 0.606 46 Q N -2.006 117.847 119.800 0.088 0.000 2.565 46 Q HA 0.698 5.131 4.340 0.156 0.000 0.294 46 Q C -0.858 175.127 176.000 -0.024 0.000 1.005 46 Q CA -0.981 54.834 55.803 0.020 0.000 0.771 46 Q CB 1.986 30.745 28.738 0.035 0.000 1.486 46 Q HN 1.274 nan 8.270 nan 0.000 0.422 47 G N 0.409 109.158 108.800 -0.085 0.000 2.646 47 G HA2 0.531 4.585 3.960 0.156 0.000 0.291 47 G HA3 0.531 4.585 3.960 0.156 0.000 0.291 47 G C -1.960 172.887 174.900 -0.089 0.000 1.445 47 G CA -0.976 44.090 45.100 -0.056 0.000 0.814 47 G HN 0.625 nan 8.290 nan 0.000 0.495 48 M N 2.046 121.612 119.600 -0.058 0.000 2.078 48 M HA 0.573 5.146 4.480 0.156 0.000 0.320 48 M C -1.041 175.244 176.300 -0.025 0.000 0.969 48 M CA -0.636 54.630 55.300 -0.056 0.000 0.929 48 M CB 1.407 33.979 32.600 -0.047 0.000 1.504 48 M HN 0.246 nan 8.290 nan 0.000 0.419 49 V N 3.833 123.738 119.914 -0.015 0.000 2.546 49 V HA 0.352 4.566 4.120 0.156 0.000 0.284 49 V C 0.334 176.439 176.094 0.018 0.000 1.050 49 V CA -0.518 61.786 62.300 0.007 0.000 0.981 49 V CB 1.406 33.243 31.823 0.022 0.000 0.990 49 V HN 0.930 nan 8.190 nan 0.000 0.474 50 S N 2.820 118.533 115.700 0.021 0.000 2.592 50 S HA 0.319 4.882 4.470 0.156 0.000 0.271 50 S C 1.092 175.722 174.600 0.050 0.000 1.326 50 S CA 0.105 58.324 58.200 0.031 0.000 1.024 50 S CB 1.289 64.502 63.200 0.022 0.000 0.921 50 S HN 1.044 nan 8.310 nan 0.000 0.527 51 T N -2.583 112.008 114.554 0.061 0.000 2.992 51 T HA 0.227 4.670 4.350 0.156 0.000 0.255 51 T C -0.112 174.633 174.700 0.075 0.000 0.938 51 T CA 0.159 62.313 62.100 0.090 0.000 0.895 51 T CB -0.407 68.535 68.868 0.123 0.000 1.221 51 T HN 0.506 nan 8.240 nan 0.000 0.512 52 D N 1.512 121.941 120.400 0.049 0.000 2.911 52 D HA -0.125 4.608 4.640 0.156 0.000 0.227 52 D C -0.010 176.312 176.300 0.036 0.000 1.164 52 D CA 1.291 55.309 54.000 0.031 0.000 0.782 52 D CB -1.641 39.172 40.800 0.022 0.000 1.094 52 D HN 0.935 nan 8.370 nan 0.000 0.425 53 I N -4.470 116.133 120.570 0.056 0.000 2.846 53 I HA 0.746 5.010 4.170 0.156 0.000 0.307 53 I C -0.232 175.890 176.117 0.008 0.000 1.053 53 I CA -0.791 60.549 61.300 0.066 0.000 1.050 53 I CB 2.469 40.561 38.000 0.152 0.000 1.239 53 I HN -0.195 nan 8.210 nan 0.000 0.439 54 S N 2.856 118.545 115.700 -0.019 0.000 2.599 54 S HA 0.849 5.413 4.470 0.156 0.000 0.294 54 S C -0.904 173.681 174.600 -0.024 0.000 1.094 54 S CA -0.580 57.524 58.200 -0.160 0.000 0.931 54 S CB 1.723 64.807 63.200 -0.194 0.000 1.093 54 S HN 0.658 nan 8.310 nan 0.000 0.488 55 F N -1.432 118.513 119.950 -0.007 0.000 2.626 55 F HA 0.766 5.386 4.527 0.154 0.000 0.311 55 F C -0.683 175.115 175.800 -0.004 0.000 1.088 55 F CA -0.904 57.086 58.000 -0.016 0.000 0.949 55 F CB 1.176 40.157 39.000 -0.031 0.000 1.322 55 F HN 0.319 nan 8.300 nan 0.000 0.461 56 T N 2.807 117.511 114.554 0.250 0.000 2.772 56 T HA 0.538 4.982 4.350 0.156 0.000 0.288 56 T C -0.097 174.705 174.700 0.170 0.000 0.994 56 T CA -0.703 61.501 62.100 0.173 0.000 0.951 56 T CB 1.100 70.014 68.868 0.078 0.000 0.933 56 T HN 0.778 nan 8.240 nan 0.000 0.447 57 V N 2.311 122.342 119.914 0.194 0.000 3.133 57 V HA 0.545 4.758 4.120 0.156 0.000 0.305 57 V C -2.580 173.546 176.094 0.054 0.000 1.084 57 V CA -2.609 59.744 62.300 0.089 0.000 1.089 57 V CB -0.121 31.769 31.823 0.112 0.000 1.073 57 V HN 0.488 nan 8.190 nan 0.000 0.477 58 P HA 0.088 nan 4.420 nan 0.000 0.266 58 P C -0.231 177.094 177.300 0.042 0.000 1.193 58 P CA -0.060 63.053 63.100 0.022 0.000 0.770 58 P CB 0.152 31.858 31.700 0.010 0.000 0.836 59 V N 2.461 122.398 119.914 0.039 0.000 2.681 59 V HA 0.159 4.373 4.120 0.156 0.000 0.306 59 V C 1.732 177.853 176.094 0.045 0.000 1.077 59 V CA 1.903 64.229 62.300 0.042 0.000 1.224 59 V CB -0.884 30.958 31.823 0.032 0.000 0.879 59 V HN 1.059 nan 8.190 nan 0.000 0.494 60 G N 3.264 112.098 108.800 0.056 0.000 2.157 60 G HA2 -0.176 3.877 3.960 0.156 0.000 0.239 60 G HA3 -0.176 3.877 3.960 0.156 0.000 0.239 60 G C 0.206 175.153 174.900 0.079 0.000 0.982 60 G CA 0.390 45.526 45.100 0.060 0.000 0.650 60 G HN 1.411 nan 8.290 nan 0.000 0.527 61 T N -1.981 112.628 114.554 0.092 0.000 2.901 61 T HA 0.791 5.235 4.350 0.156 0.000 0.293 61 T C -0.392 174.423 174.700 0.191 0.000 1.084 61 T CA -0.207 61.955 62.100 0.104 0.000 1.008 61 T CB 2.666 71.550 68.868 0.027 0.000 1.170 61 T HN 1.532 nan 8.240 nan 0.000 0.509 62 Y N -0.854 119.482 120.300 0.059 0.000 2.659 62 Y HA 0.859 5.501 4.550 0.154 0.000 0.333 62 Y C -0.054 175.904 175.900 0.098 0.000 1.064 62 Y CA -1.669 56.480 58.100 0.082 0.000 1.141 62 Y CB 0.787 39.286 38.460 0.066 0.000 1.316 62 Y HN 0.959 nan 8.280 nan 0.000 0.509 63 G N 1.794 110.641 108.800 0.080 0.000 2.377 63 G HA2 0.439 4.492 3.960 0.156 0.000 0.316 63 G HA3 0.439 4.492 3.960 0.156 0.000 0.316 63 G C -1.197 173.682 174.900 -0.036 0.000 1.115 63 G CA -1.018 44.106 45.100 0.040 0.000 0.952 63 G HN 0.772 nan 8.290 nan 0.000 0.441 64 R N 3.554 123.890 120.500 -0.273 0.000 2.207 64 R HA 0.278 4.712 4.340 0.156 0.000 0.334 64 R C -0.194 176.120 176.300 0.025 0.000 1.013 64 R CA -0.851 55.200 56.100 -0.083 0.000 0.858 64 R CB 0.550 30.751 30.300 -0.165 0.000 1.094 64 R HN 0.257 nan 8.270 nan 0.000 0.457 65 I N 4.710 125.340 120.570 0.100 0.000 2.311 65 I HA 0.177 4.441 4.170 0.156 0.000 0.297 65 I C 0.423 176.576 176.117 0.060 0.000 1.131 65 I CA 0.113 61.465 61.300 0.087 0.000 1.289 65 I CB -0.047 38.018 38.000 0.108 0.000 1.446 65 I HN 0.623 nan 8.210 nan 0.000 0.524 66 A N 10.110 132.951 122.820 0.035 0.000 2.311 66 A HA 0.882 5.296 4.320 0.156 0.000 0.334 66 A C -2.486 175.106 177.584 0.014 0.000 1.139 66 A CA -1.531 50.523 52.037 0.028 0.000 0.830 66 A CB 1.075 20.082 19.000 0.012 0.000 1.234 66 A HN 0.397 nan 8.150 nan 0.000 0.483 67 P HA 0.188 nan 4.420 nan 0.000 0.275 67 P C -0.825 176.465 177.300 -0.017 0.000 1.228 67 P CA -0.177 62.922 63.100 -0.002 0.000 0.786 67 P CB 0.504 32.208 31.700 0.007 0.000 0.927 68 R N 1.676 122.159 120.500 -0.029 0.000 2.449 68 R HA 0.111 4.545 4.340 0.156 0.000 0.296 68 R C 1.540 177.819 176.300 -0.035 0.000 1.047 68 R CA -0.082 55.997 56.100 -0.036 0.000 1.018 68 R CB -0.209 30.068 30.300 -0.039 0.000 0.962 68 R HN 0.488 nan 8.270 nan 0.000 0.428 69 S N 2.475 118.157 115.700 -0.029 0.000 2.370 69 S HA -0.156 4.408 4.470 0.156 0.000 0.226 69 S C 2.049 176.631 174.600 -0.029 0.000 1.033 69 S CA 1.570 59.755 58.200 -0.026 0.000 1.011 69 S CB -0.204 62.984 63.200 -0.021 0.000 0.852 69 S HN 0.930 nan 8.310 nan 0.000 0.457 70 G N 1.820 110.603 108.800 -0.028 0.000 2.440 70 G HA2 -0.162 3.891 3.960 0.156 0.000 0.218 70 G HA3 -0.162 3.891 3.960 0.156 0.000 0.218 70 G C 1.285 176.158 174.900 -0.044 0.000 1.154 70 G CA 0.748 45.833 45.100 -0.024 0.000 0.767 70 G HN 0.465 nan 8.290 nan 0.000 0.552 71 L N 0.444 121.624 121.223 -0.072 0.000 2.217 71 L HA 0.068 4.502 4.340 0.156 0.000 0.211 71 L C 3.336 180.096 176.870 -0.182 0.000 1.107 71 L CA 0.686 55.426 54.840 -0.166 0.000 0.783 71 L CB -0.427 41.502 42.059 -0.216 0.000 0.919 71 L HN 0.305 nan 8.230 nan 0.000 0.442 72 A N 0.191 122.948 122.820 -0.104 0.000 1.855 72 A HA -0.126 4.287 4.320 0.156 0.000 0.215 72 A C 2.319 179.871 177.584 -0.053 0.000 1.191 72 A CA 1.768 53.764 52.037 -0.068 0.000 0.613 72 A CB -0.766 18.216 19.000 -0.029 0.000 0.829 72 A HN 0.156 nan 8.150 nan 0.000 0.442 73 V N -0.232 119.657 119.914 -0.042 0.000 2.379 73 V HA -0.191 4.023 4.120 0.156 0.000 0.245 73 V C 2.421 178.497 176.094 -0.030 0.000 1.044 73 V CA 2.320 64.604 62.300 -0.026 0.000 1.036 73 V CB -0.585 31.227 31.823 -0.017 0.000 0.664 73 V HN 0.514 nan 8.190 nan 0.000 0.453 74 K N -0.084 120.291 120.400 -0.042 0.000 2.166 74 K HA 0.071 4.485 4.320 0.156 0.000 0.201 74 K C 1.358 177.930 176.600 -0.046 0.000 1.052 74 K CA 0.960 57.231 56.287 -0.027 0.000 0.969 74 K CB 0.058 32.554 32.500 -0.007 0.000 0.761 74 K HN 0.403 nan 8.250 nan 0.000 0.459 75 N N -0.799 117.826 118.700 -0.126 0.000 2.159 75 N HA 0.061 4.894 4.740 0.156 0.000 0.217 75 N C 0.178 175.572 175.510 -0.194 0.000 1.223 75 N CA 0.639 53.572 53.050 -0.195 0.000 0.896 75 N CB 1.859 40.069 38.487 -0.462 0.000 1.064 75 N HN 0.246 nan 8.380 nan 0.000 0.518 76 G N 1.662 110.388 108.800 -0.123 0.000 2.198 76 G HA2 -0.235 3.818 3.960 0.156 0.000 0.260 76 G HA3 -0.235 3.818 3.960 0.156 0.000 0.260 76 G C -0.096 174.744 174.900 -0.100 0.000 1.025 76 G CA -0.079 44.990 45.100 -0.052 0.000 0.769 76 G HN 0.219 nan 8.290 nan 0.000 0.507 77 I N -0.008 120.447 120.570 -0.191 0.000 2.353 77 I HA 0.519 4.782 4.170 0.156 0.000 0.293 77 I C 0.345 176.409 176.117 -0.090 0.000 0.992 77 I CA -0.489 60.678 61.300 -0.220 0.000 1.268 77 I CB 1.574 39.339 38.000 -0.391 0.000 1.387 77 I HN 0.321 nan 8.210 nan 0.000 0.478 78 Q N 4.352 124.129 119.800 -0.038 0.000 2.337 78 Q HA 0.373 4.806 4.340 0.156 0.000 0.270 78 Q C -0.530 175.514 176.000 0.074 0.000 1.043 78 Q CA -0.639 55.213 55.803 0.082 0.000 0.794 78 Q CB 1.700 30.579 28.738 0.235 0.000 1.281 78 Q HN 0.776 nan 8.270 nan 0.000 0.446 79 T N 0.647 115.237 114.554 0.060 0.000 2.888 79 T HA 0.626 5.069 4.350 0.156 0.000 0.301 79 T C 0.569 175.332 174.700 0.104 0.000 1.001 79 T CA -0.093 62.025 62.100 0.029 0.000 1.147 79 T CB 0.848 69.734 68.868 0.029 0.000 0.931 79 T HN 0.632 nan 8.240 nan 0.000 0.541 80 G N 1.029 109.792 108.800 -0.061 0.000 2.552 80 G HA2 0.663 4.717 3.960 0.156 0.000 0.318 80 G HA3 0.663 4.717 3.960 0.156 0.000 0.318 80 G C 0.632 175.551 174.900 0.032 0.000 1.240 80 G CA -0.454 44.680 45.100 0.057 0.000 1.002 80 G HN 1.550 nan 8.290 nan 0.000 0.493 81 A N -1.037 121.832 122.820 0.081 0.000 5.324 81 A HA 0.183 4.597 4.320 0.156 0.000 0.337 81 A C 2.440 180.057 177.584 0.055 0.000 1.730 81 A CA 3.713 55.774 52.037 0.040 0.000 0.711 81 A CB -1.376 17.613 19.000 -0.017 0.000 1.434 81 A HN 2.912 nan 8.150 nan 0.000 0.400 82 G N -4.386 104.439 108.800 0.042 0.000 2.232 82 G HA2 0.029 4.083 3.960 0.156 0.000 0.226 82 G HA3 0.029 4.083 3.960 0.156 0.000 0.226 82 G C 0.528 175.528 174.900 0.166 0.000 0.996 82 G CA 0.690 45.846 45.100 0.094 0.000 0.626 82 G HN 2.008 nan 8.290 nan 0.000 0.509 83 V N 2.658 122.654 119.914 0.136 0.000 2.326 83 V HA 0.397 4.610 4.120 0.156 0.000 0.249 83 V C 0.832 177.002 176.094 0.127 0.000 1.114 83 V CA -0.235 62.180 62.300 0.191 0.000 1.028 83 V CB 1.062 32.863 31.823 -0.036 0.000 1.170 83 V HN 0.306 nan 8.190 nan 0.000 0.494 84 V N 5.136 125.200 119.914 0.250 0.000 2.372 84 V HA 0.182 4.396 4.120 0.156 0.000 0.261 84 V C 0.551 176.788 176.094 0.238 0.000 1.055 84 V CA -0.569 61.822 62.300 0.152 0.000 0.930 84 V CB 0.453 32.406 31.823 0.217 0.000 1.031 84 V HN 0.731 nan 8.190 nan 0.000 0.479 85 D N 3.845 124.322 120.400 0.128 0.000 2.368 85 D HA 0.064 4.798 4.640 0.156 0.000 0.240 85 D C 1.163 177.581 176.300 0.197 0.000 1.169 85 D CA -0.294 53.800 54.000 0.157 0.000 0.906 85 D CB 1.255 42.108 40.800 0.089 0.000 1.187 85 D HN 0.373 nan 8.370 nan 0.000 0.435 86 R N 0.767 121.370 120.500 0.171 0.000 2.152 86 R HA -0.148 4.285 4.340 0.156 0.000 0.232 86 R C 0.788 177.157 176.300 0.115 0.000 1.117 86 R CA 1.267 57.456 56.100 0.149 0.000 0.981 86 R CB 0.108 30.479 30.300 0.119 0.000 0.870 86 R HN 0.465 nan 8.270 nan 0.000 0.451 87 D N -1.548 118.916 120.400 0.106 0.000 2.339 87 D HA -0.131 4.602 4.640 0.156 0.000 0.217 87 D C -0.078 176.273 176.300 0.085 0.000 1.050 87 D CA -0.299 53.746 54.000 0.075 0.000 0.856 87 D CB -0.508 40.327 40.800 0.058 0.000 0.922 87 D HN 0.111 nan 8.370 nan 0.000 0.518 88 Y N 2.070 122.358 120.300 -0.020 0.000 2.496 88 Y HA 0.297 4.942 4.550 0.158 0.000 0.334 88 Y C 1.141 176.986 175.900 -0.093 0.000 1.080 88 Y CA 0.253 58.318 58.100 -0.059 0.000 1.355 88 Y CB 1.068 39.482 38.460 -0.077 0.000 1.193 88 Y HN -0.013 nan 8.280 nan 0.000 0.523 89 T N 1.397 115.536 114.554 -0.690 0.000 3.091 89 T HA 0.384 4.827 4.350 0.156 0.000 0.277 89 T C 0.788 175.073 174.700 -0.692 0.000 0.996 89 T CA 0.094 61.869 62.100 -0.542 0.000 0.897 89 T CB -0.306 68.400 68.868 -0.270 0.000 1.109 89 T HN 0.725 nan 8.240 nan 0.000 0.534 90 G N 0.749 108.787 108.800 -1.271 0.000 2.588 90 G HA2 0.406 4.459 3.960 0.156 0.000 0.278 90 G HA3 0.406 4.459 3.960 0.156 0.000 0.278 90 G C -0.596 174.014 174.900 -0.483 0.000 1.307 90 G CA -0.720 43.953 45.100 -0.713 0.000 1.016 90 G HN 0.488 nan 8.290 nan 0.000 0.503 91 E N -0.891 119.224 120.200 -0.142 0.000 2.344 91 E HA 0.178 4.622 4.350 0.156 0.000 0.270 91 E C -0.414 176.243 176.600 0.094 0.000 1.021 91 E CA -0.426 55.951 56.400 -0.038 0.000 0.887 91 E CB 0.810 30.506 29.700 -0.006 0.000 0.997 91 E HN 0.030 nan 8.360 nan 0.000 0.429 92 V N 6.516 126.449 119.914 0.033 0.000 2.370 92 V HA 0.089 4.303 4.120 0.156 0.000 0.257 92 V C 0.143 176.274 176.094 0.063 0.000 1.064 92 V CA 0.113 62.442 62.300 0.050 0.000 0.975 92 V CB 0.102 31.854 31.823 -0.119 0.000 1.067 92 V HN 0.566 nan 8.190 nan 0.000 0.485 93 K N 3.621 124.050 120.400 0.049 0.000 2.123 93 K HA 0.714 5.128 4.320 0.156 0.000 0.259 93 K C -0.956 175.652 176.600 0.013 0.000 0.960 93 K CA -0.814 55.491 56.287 0.031 0.000 0.872 93 K CB 2.425 34.935 32.500 0.017 0.000 1.079 93 K HN 0.342 nan 8.250 nan 0.000 0.440 94 V N 2.862 122.781 119.914 0.009 0.000 2.370 94 V HA 0.174 4.388 4.120 0.156 0.000 0.283 94 V C -0.234 175.825 176.094 -0.058 0.000 1.023 94 V CA -0.922 61.375 62.300 -0.006 0.000 0.857 94 V CB 1.516 33.351 31.823 0.020 0.000 0.985 94 V HN 0.473 nan 8.190 nan 0.000 0.443 95 V N 6.879 126.728 119.914 -0.108 0.000 2.546 95 V HA 0.462 4.676 4.120 0.156 0.000 0.284 95 V C -0.046 175.872 176.094 -0.292 0.000 1.050 95 V CA -0.342 61.825 62.300 -0.222 0.000 0.981 95 V CB 1.426 33.085 31.823 -0.275 0.000 0.990 95 V HN 0.607 nan 8.190 nan 0.000 0.474 96 L N 4.791 125.797 121.223 -0.361 0.000 2.409 96 L HA 0.569 5.002 4.340 0.156 0.000 0.272 96 L C -1.082 175.525 176.870 -0.439 0.000 0.980 96 L CA -0.252 54.404 54.840 -0.307 0.000 0.826 96 L CB 2.036 44.032 42.059 -0.104 0.000 1.268 96 L HN 0.481 nan 8.230 nan 0.000 0.407 97 F N 1.804 121.674 119.950 -0.133 0.000 2.399 97 F HA 0.357 4.963 4.527 0.131 0.000 0.334 97 F C 0.582 176.137 175.800 -0.408 0.000 1.097 97 F CA -0.491 57.350 58.000 -0.265 0.000 1.076 97 F CB 1.315 40.107 39.000 -0.347 0.000 1.162 97 F HN 0.401 nan 8.300 nan 0.000 0.495 98 N N 1.884 120.488 118.700 -0.161 0.000 2.476 98 N HA 0.165 4.998 4.740 0.156 0.000 0.257 98 N C -0.143 175.264 175.510 -0.171 0.000 0.970 98 N CA -0.355 52.599 53.050 -0.160 0.000 0.938 98 N CB 0.301 38.777 38.487 -0.018 0.000 1.144 98 N HN 0.516 nan 8.380 nan 0.000 0.500 99 H N 0.133 119.226 119.070 0.039 0.000 2.551 99 H HA 0.148 4.721 4.556 0.028 0.000 0.271 99 H C 0.581 175.913 175.328 0.007 0.000 0.984 99 H CA -0.027 56.033 56.048 0.020 0.000 1.164 99 H CB 0.146 29.909 29.762 0.002 0.000 1.437 99 H HN 0.570 nan 8.280 nan 0.000 0.550 100 S N 0.042 115.787 115.700 0.074 0.000 2.681 100 S HA 0.110 4.674 4.470 0.156 0.000 0.270 100 S C 1.072 175.704 174.600 0.053 0.000 1.209 100 S CA -0.642 57.589 58.200 0.051 0.000 0.988 100 S CB 1.821 65.036 63.200 0.025 0.000 1.006 100 S HN 0.064 nan 8.310 nan 0.000 0.558 101 Q N 0.019 119.845 119.800 0.044 0.000 2.320 101 Q HA 0.254 4.687 4.340 0.156 0.000 0.201 101 Q C -0.315 175.712 176.000 0.044 0.000 0.910 101 Q CA 0.351 56.179 55.803 0.042 0.000 0.946 101 Q CB 0.070 28.828 28.738 0.033 0.000 1.062 101 Q HN 0.555 nan 8.270 nan 0.000 0.503 102 R N 0.862 121.394 120.500 0.053 0.000 2.513 102 R HA 0.243 4.677 4.340 0.156 0.000 0.301 102 R C -0.878 175.477 176.300 0.091 0.000 0.968 102 R CA -0.727 55.412 56.100 0.065 0.000 0.872 102 R CB 1.377 31.719 30.300 0.069 0.000 1.177 102 R HN -0.028 nan 8.270 nan 0.000 0.444 103 D N 2.073 122.524 120.400 0.085 0.000 2.506 103 D HA -0.111 4.622 4.640 0.156 0.000 0.234 103 D C -0.697 175.705 176.300 0.170 0.000 1.143 103 D CA 0.828 54.890 54.000 0.104 0.000 0.871 103 D CB 0.497 41.332 40.800 0.060 0.000 1.190 103 D HN 0.336 nan 8.370 nan 0.000 0.459 104 F N 1.222 121.171 119.950 -0.001 0.000 2.325 104 F HA 0.449 5.068 4.527 0.155 0.000 0.369 104 F C -0.199 175.598 175.800 -0.004 0.000 1.095 104 F CA -0.886 57.111 58.000 -0.004 0.000 1.082 104 F CB 0.689 39.683 39.000 -0.010 0.000 1.289 104 F HN 0.307 nan 8.300 nan 0.000 0.462 105 A N 7.647 130.209 122.820 -0.430 0.000 2.362 105 A HA 0.606 5.019 4.320 0.156 0.000 0.276 105 A C -0.658 176.557 177.584 -0.614 0.000 1.153 105 A CA -0.295 51.514 52.037 -0.379 0.000 0.813 105 A CB 0.150 19.026 19.000 -0.206 0.000 1.081 105 A HN 0.795 nan 8.150 nan 0.000 0.507 106 I N 2.542 122.865 120.570 -0.411 0.000 2.465 106 I HA 0.329 4.593 4.170 0.156 0.000 0.291 106 I C -0.037 175.983 176.117 -0.162 0.000 1.014 106 I CA -0.356 60.746 61.300 -0.330 0.000 1.093 106 I CB 2.156 40.020 38.000 -0.226 0.000 1.267 106 I HN 0.629 nan 8.210 nan 0.000 0.431 107 K N 4.902 125.233 120.400 -0.114 0.000 2.203 107 K HA 0.387 4.800 4.320 0.156 0.000 0.251 107 K C -0.515 176.075 176.600 -0.017 0.000 0.944 107 K CA -1.118 55.135 56.287 -0.057 0.000 0.829 107 K CB 2.076 34.548 32.500 -0.048 0.000 1.125 107 K HN 0.422 nan 8.250 nan 0.000 0.430 108 K N 0.580 120.977 120.400 -0.005 0.000 2.543 108 K HA -0.162 4.252 4.320 0.156 0.000 0.279 108 K C 0.651 177.272 176.600 0.036 0.000 1.001 108 K CA 1.648 57.946 56.287 0.018 0.000 1.088 108 K CB -0.149 32.355 32.500 0.007 0.000 0.863 108 K HN 0.838 nan 8.250 nan 0.000 0.488 109 G N 2.913 111.759 108.800 0.077 0.000 2.176 109 G HA2 -0.209 3.845 3.960 0.156 0.000 0.253 109 G HA3 -0.209 3.845 3.960 0.156 0.000 0.253 109 G C -0.366 174.670 174.900 0.227 0.000 0.979 109 G CA 0.238 45.410 45.100 0.121 0.000 0.641 109 G HN 0.736 nan 8.290 nan 0.000 0.530 110 D N 0.646 121.135 120.400 0.148 0.000 2.345 110 D HA 0.422 5.155 4.640 0.156 0.000 0.247 110 D C 1.087 177.456 176.300 0.115 0.000 1.108 110 D CA -0.202 53.869 54.000 0.118 0.000 0.894 110 D CB 0.504 41.327 40.800 0.038 0.000 1.203 110 D HN 0.350 nan 8.370 nan 0.000 0.430 111 R N 0.904 121.409 120.500 0.008 0.000 2.401 111 R HA 0.160 4.593 4.340 0.156 0.000 0.299 111 R C 1.034 177.311 176.300 -0.037 0.000 1.064 111 R CA -0.204 55.791 56.100 -0.176 0.000 1.000 111 R CB 0.689 30.840 30.300 -0.249 0.000 0.973 111 R HN 0.298 nan 8.270 nan 0.000 0.438 112 V N -1.123 118.766 119.914 -0.041 0.000 3.562 112 V HA 0.556 4.769 4.120 0.156 0.000 0.270 112 V C 0.369 176.469 176.094 0.011 0.000 1.418 112 V CA 0.496 62.822 62.300 0.045 0.000 1.033 112 V CB 0.359 32.226 31.823 0.072 0.000 0.820 112 V HN 0.705 nan 8.190 nan 0.000 0.441 113 A N 0.849 123.650 122.820 -0.031 0.000 2.564 113 A HA 0.771 5.185 4.320 0.156 0.000 0.291 113 A C -1.444 176.111 177.584 -0.048 0.000 1.102 113 A CA -0.425 51.598 52.037 -0.023 0.000 0.660 113 A CB 1.311 20.317 19.000 0.009 0.000 1.283 113 A HN 0.583 nan 8.150 nan 0.000 0.430 114 Q N 0.088 119.872 119.800 -0.027 0.000 2.377 114 Q HA 0.744 5.177 4.340 0.156 0.000 0.271 114 Q C -1.543 174.459 176.000 0.003 0.000 1.077 114 Q CA -0.841 54.948 55.803 -0.025 0.000 0.820 114 Q CB 2.049 30.763 28.738 -0.040 0.000 1.347 114 Q HN 0.902 nan 8.270 nan 0.000 0.444 115 L N 3.173 124.408 121.223 0.020 0.000 2.264 115 L HA 0.528 4.962 4.340 0.156 0.000 0.289 115 L C -1.494 175.398 176.870 0.037 0.000 1.044 115 L CA -0.309 54.529 54.840 -0.003 0.000 0.807 115 L CB 0.871 42.847 42.059 -0.139 0.000 1.192 115 L HN 0.718 nan 8.230 nan 0.000 0.425 116 I N 6.137 126.686 120.570 -0.035 0.000 2.378 116 I HA 0.271 4.535 4.170 0.156 0.000 0.291 116 I C -0.511 175.531 176.117 -0.125 0.000 0.992 116 I CA -0.568 60.702 61.300 -0.050 0.000 1.154 116 I CB 1.563 39.520 38.000 -0.072 0.000 1.315 116 I HN 0.494 nan 8.210 nan 0.000 0.448 117 L N 6.502 127.687 121.223 -0.064 0.000 2.375 117 L HA 0.267 4.701 4.340 0.156 0.000 0.276 117 L C 0.176 176.972 176.870 -0.124 0.000 1.162 117 L CA -0.386 54.389 54.840 -0.109 0.000 0.991 117 L CB -0.535 41.504 42.059 -0.034 0.000 1.315 117 L HN 0.500 nan 8.230 nan 0.000 0.431 118 E N 3.752 123.795 120.200 -0.262 0.000 2.299 118 E HA 0.130 4.574 4.350 0.156 0.000 0.272 118 E C -0.230 176.346 176.600 -0.040 0.000 1.043 118 E CA -0.147 56.142 56.400 -0.184 0.000 0.895 118 E CB 1.040 30.535 29.700 -0.341 0.000 1.011 118 E HN 0.386 nan 8.360 nan 0.000 0.432 119 K N 3.510 123.922 120.400 0.020 0.000 2.368 119 K HA 0.314 4.728 4.320 0.156 0.000 0.282 119 K C 0.533 177.196 176.600 0.104 0.000 1.035 119 K CA 0.060 56.383 56.287 0.060 0.000 0.973 119 K CB 0.382 32.906 32.500 0.039 0.000 0.957 119 K HN 0.486 nan 8.250 nan 0.000 0.474 120 I N -2.022 118.619 120.570 0.118 0.000 2.994 120 I HA 0.337 4.601 4.170 0.156 0.000 0.306 120 I C -0.709 175.454 176.117 0.078 0.000 1.195 120 I CA -1.447 59.926 61.300 0.122 0.000 1.001 120 I CB 1.835 39.947 38.000 0.186 0.000 1.244 120 I HN 0.073 nan 8.210 nan 0.000 0.437 121 V N 3.732 123.679 119.914 0.055 0.000 2.389 121 V HA 0.165 4.378 4.120 0.156 0.000 0.264 121 V C 0.138 176.252 176.094 0.033 0.000 1.049 121 V CA 0.000 62.323 62.300 0.038 0.000 0.932 121 V CB 0.503 32.342 31.823 0.026 0.000 1.011 121 V HN 0.931 nan 8.190 nan 0.000 0.475 122 D N 2.588 123.009 120.400 0.036 0.000 2.398 122 D HA 0.013 4.746 4.640 0.156 0.000 0.210 122 D C 0.520 176.832 176.300 0.020 0.000 1.094 122 D CA 0.026 54.043 54.000 0.029 0.000 0.839 122 D CB 0.392 41.219 40.800 0.045 0.000 0.963 122 D HN 0.658 nan 8.370 nan 0.000 0.506 123 D N 0.072 120.484 120.400 0.019 0.000 2.650 123 D HA 0.268 5.002 4.640 0.156 0.000 0.265 123 D C 0.182 176.488 176.300 0.011 0.000 1.339 123 D CA -0.719 53.290 54.000 0.015 0.000 0.816 123 D CB -0.246 40.564 40.800 0.017 0.000 1.091 123 D HN 0.154 nan 8.370 nan 0.000 0.483 124 A N 1.408 124.233 122.820 0.009 0.000 2.477 124 A HA 0.315 4.729 4.320 0.156 0.000 0.246 124 A C 0.759 178.346 177.584 0.005 0.000 1.078 124 A CA -0.407 51.634 52.037 0.007 0.000 0.770 124 A CB 0.138 19.141 19.000 0.005 0.000 1.011 124 A HN 0.383 nan 8.150 nan 0.000 0.494 125 Q N 2.654 122.457 119.800 0.005 0.000 2.288 125 Q HA 0.444 4.878 4.340 0.156 0.000 0.258 125 Q C -0.945 175.056 176.000 0.002 0.000 0.957 125 Q CA -0.199 55.606 55.803 0.003 0.000 0.919 125 Q CB 0.545 29.285 28.738 0.004 0.000 1.185 125 Q HN 0.586 nan 8.270 nan 0.000 0.408 126 I N 3.050 123.620 120.570 0.000 0.000 2.517 126 I HA 0.105 4.369 4.170 0.156 0.000 0.285 126 I C -0.461 175.656 176.117 -0.000 0.000 1.106 126 I CA -0.393 60.907 61.300 -0.001 0.000 1.402 126 I CB 0.655 38.654 38.000 -0.002 0.000 1.399 126 I HN 0.422 nan 8.210 nan 0.000 0.535 127 V N 7.519 127.433 119.914 -0.000 0.000 2.577 127 V HA 0.308 4.522 4.120 0.156 0.000 0.303 127 V C -0.124 175.970 176.094 -0.000 0.000 1.042 127 V CA -0.699 61.601 62.300 0.000 0.000 0.872 127 V CB 2.395 34.218 31.823 0.001 0.000 0.998 127 V HN 0.379 nan 8.190 nan 0.000 0.423 128 V N 6.267 126.181 119.914 -0.001 0.000 2.406 128 V HA 0.535 4.748 4.120 0.156 0.000 0.272 128 V C 0.116 176.210 176.094 -0.001 0.000 1.043 128 V CA -0.272 62.027 62.300 -0.001 0.000 0.915 128 V CB 1.475 33.297 31.823 -0.001 0.000 0.988 128 V HN 0.734 nan 8.190 nan 0.000 0.466 129 V N 1.343 121.256 119.914 -0.001 0.000 3.103 129 V HA 0.641 4.854 4.120 0.156 0.000 0.318 129 V C 0.536 176.629 176.094 -0.001 0.000 1.114 129 V CA -0.568 61.732 62.300 -0.000 0.000 1.020 129 V CB 2.139 33.962 31.823 -0.000 0.000 1.085 129 V HN 0.590 nan 8.190 nan 0.000 0.446 130 D N 0.693 121.093 120.400 -0.000 0.000 2.137 130 D HA 0.110 4.843 4.640 0.156 0.000 0.202 130 D C 0.760 177.060 176.300 -0.001 0.000 0.970 130 D CA 1.661 55.661 54.000 -0.001 0.000 0.837 130 D CB 0.522 41.321 40.800 -0.000 0.000 0.981 130 D HN 0.613 nan 8.370 nan 0.000 0.475 131 S N -0.871 114.828 115.700 -0.001 0.000 2.572 131 S HA 0.333 4.897 4.470 0.156 0.000 0.274 131 S C 0.686 175.286 174.600 -0.000 0.000 1.150 131 S CA -0.657 57.543 58.200 -0.001 0.000 0.944 131 S CB 0.933 64.132 63.200 -0.000 0.000 1.071 131 S HN -0.053 nan 8.310 nan 0.000 0.479 132 L N 3.346 124.569 121.223 -0.001 0.000 2.109 132 L HA 0.004 4.438 4.340 0.156 0.000 0.207 132 L C 2.583 179.453 176.870 0.000 0.000 1.086 132 L CA 1.569 56.409 54.840 -0.000 0.000 0.760 132 L CB -0.302 41.757 42.059 -0.001 0.000 0.910 132 L HN 0.870 nan 8.230 nan 0.000 0.437 133 E N 0.505 120.705 120.200 -0.000 0.000 2.150 133 E HA -0.189 4.254 4.350 0.156 0.000 0.193 133 E C 1.113 177.713 176.600 0.000 0.000 0.985 133 E CA 0.646 57.046 56.400 -0.000 0.000 0.814 133 E CB 0.188 29.888 29.700 -0.000 0.000 0.752 133 E HN 0.356 nan 8.360 nan 0.000 0.466 134 E N 0.000 120.200 120.200 0.000 0.000 2.725 134 E HA 0.000 4.444 4.350 0.156 0.000 0.291 134 E CA 0.000 56.400 56.400 0.000 0.000 0.976 134 E CB 0.000 29.700 29.700 0.000 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440