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_H DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 0.000 176.612 176.600 0.020 0.000 0.988 7 K CA 0.000 56.300 56.287 0.022 0.000 0.838 7 K CB 0.000 32.514 32.500 0.024 0.000 1.064 8 V N 2.382 122.305 119.914 0.015 0.000 2.459 8 V HA 0.619 4.741 4.120 0.002 0.000 0.295 8 V C -0.198 175.891 176.094 -0.008 0.000 1.029 8 V CA -1.037 61.267 62.300 0.006 0.000 0.874 8 V CB 1.559 33.387 31.823 0.008 0.000 0.985 8 V HN 0.797 nan 8.190 nan 0.000 0.438 9 L N 6.589 127.786 121.223 -0.043 0.000 2.268 9 L HA 0.429 4.770 4.340 0.002 0.000 0.289 9 L C 0.151 176.981 176.870 -0.066 0.000 1.064 9 L CA 0.084 54.866 54.840 -0.097 0.000 0.824 9 L CB 0.227 42.125 42.059 -0.267 0.000 1.202 9 L HN 0.537 nan 8.230 nan 0.000 0.433 10 K N 6.505 126.903 120.400 -0.003 0.000 2.258 10 K HA 0.492 4.814 4.320 0.002 0.000 0.284 10 K C -0.827 175.804 176.600 0.053 0.000 1.051 10 K CA -0.407 55.891 56.287 0.018 0.000 0.923 10 K CB 1.281 33.799 32.500 0.031 0.000 1.046 10 K HN 0.473 nan 8.250 nan 0.000 0.474 11 I N 2.716 123.305 120.570 0.031 0.000 2.474 11 I HA 0.205 4.377 4.170 0.002 0.000 0.294 11 I C -0.243 175.902 176.117 0.047 0.000 1.005 11 I CA -0.576 60.764 61.300 0.066 0.000 1.113 11 I CB 1.668 39.681 38.000 0.020 0.000 1.289 11 I HN 0.668 nan 8.210 nan 0.000 0.436 12 Q N 6.325 126.158 119.800 0.054 0.000 2.333 12 Q HA 0.533 4.874 4.340 0.002 0.000 0.265 12 Q C -1.689 174.324 176.000 0.021 0.000 0.989 12 Q CA -0.676 55.138 55.803 0.019 0.000 0.842 12 Q CB 1.829 30.564 28.738 -0.006 0.000 1.262 12 Q HN 0.603 nan 8.270 nan 0.000 0.451 13 L N 5.139 126.368 121.223 0.012 0.000 2.260 13 L HA 0.367 4.709 4.340 0.002 0.000 0.289 13 L C 1.147 178.018 176.870 0.001 0.000 1.057 13 L CA -0.259 54.587 54.840 0.010 0.000 0.811 13 L CB 0.757 42.818 42.059 0.003 0.000 1.184 13 L HN 0.679 nan 8.230 nan 0.000 0.429 14 R N 1.238 121.739 120.500 0.001 0.000 2.240 14 R HA 0.044 4.386 4.340 0.002 0.000 0.203 14 R C 0.422 176.718 176.300 -0.006 0.000 1.011 14 R CA 0.482 56.577 56.100 -0.008 0.000 1.007 14 R CB 0.166 30.459 30.300 -0.012 0.000 0.911 14 R HN 0.775 nan 8.270 nan 0.000 0.468 15 S N -2.579 113.119 115.700 -0.002 0.000 2.636 15 S HA 0.450 4.922 4.470 0.002 0.000 0.268 15 S C 0.447 175.044 174.600 -0.006 0.000 1.159 15 S CA -0.428 57.769 58.200 -0.004 0.000 0.815 15 S CB 1.242 64.441 63.200 -0.002 0.000 1.130 15 S HN -0.045 nan 8.310 nan 0.000 0.471 16 A N 1.325 124.140 122.820 -0.008 0.000 1.986 16 A HA 0.015 4.337 4.320 0.002 0.000 0.220 16 A C 2.050 179.626 177.584 -0.013 0.000 1.171 16 A CA 2.319 54.349 52.037 -0.012 0.000 0.640 16 A CB -1.367 17.627 19.000 -0.011 0.000 0.811 16 A HN 0.954 nan 8.150 nan 0.000 0.451 17 S N -0.737 114.959 115.700 -0.007 0.000 2.522 17 S HA 0.376 4.847 4.470 0.002 0.000 0.227 17 S C 1.051 175.650 174.600 -0.002 0.000 0.986 17 S CA 0.299 58.497 58.200 -0.004 0.000 0.929 17 S CB -0.370 62.832 63.200 0.003 0.000 0.769 17 S HN 0.773 nan 8.310 nan 0.000 0.529 18 A N 1.584 124.404 122.820 -0.000 0.000 2.386 18 A HA 0.506 4.827 4.320 0.002 0.000 0.248 18 A C 0.245 177.812 177.584 -0.028 0.000 1.082 18 A CA 0.018 52.060 52.037 0.009 0.000 0.789 18 A CB 0.241 19.252 19.000 0.018 0.000 1.025 18 A HN 0.230 nan 8.150 nan 0.000 0.490 19 T N 1.565 116.099 114.554 -0.033 0.000 2.807 19 T HA 0.440 4.791 4.350 0.002 0.000 0.279 19 T C -0.155 174.517 174.700 -0.048 0.000 0.993 19 T CA -0.486 61.525 62.100 -0.149 0.000 0.970 19 T CB 1.226 69.771 68.868 -0.538 0.000 0.950 19 T HN 0.518 nan 8.240 nan 0.000 0.441 20 V N 5.295 125.176 119.914 -0.054 0.000 2.509 20 V HA 0.101 4.222 4.120 0.002 0.000 0.297 20 V C -1.958 174.180 176.094 0.073 0.000 1.014 20 V CA -1.340 60.963 62.300 0.005 0.000 1.127 20 V CB -0.693 31.122 31.823 -0.012 0.000 0.925 20 V HN 0.713 nan 8.190 nan 0.000 0.480 21 P HA 0.156 nan 4.420 nan 0.000 0.265 21 P C -0.067 177.372 177.300 0.230 0.000 1.187 21 P CA 0.326 63.549 63.100 0.205 0.000 0.766 21 P CB 0.299 32.018 31.700 0.031 0.000 0.820 22 T N -0.539 114.211 114.554 0.326 0.000 2.893 22 T HA 0.462 4.813 4.350 0.002 0.000 0.293 22 T C -0.511 174.311 174.700 0.203 0.000 1.027 22 T CA -1.228 61.030 62.100 0.264 0.000 0.988 22 T CB 1.283 70.294 68.868 0.237 0.000 1.043 22 T HN 0.105 nan 8.240 nan 0.000 0.461 23 K N 1.257 121.718 120.400 0.100 0.000 2.270 23 K HA 0.427 4.748 4.320 0.002 0.000 0.276 23 K C 1.371 177.961 176.600 -0.015 0.000 1.023 23 K CA -0.386 55.860 56.287 -0.068 0.000 0.955 23 K CB 0.746 33.136 32.500 -0.183 0.000 0.975 23 K HN 0.861 nan 8.250 nan 0.000 0.471 24 G N 0.806 109.584 108.800 -0.038 0.000 2.777 24 G HA2 -0.068 3.893 3.960 0.002 0.000 0.211 24 G HA3 -0.068 3.893 3.960 0.002 0.000 0.211 24 G C 0.180 175.065 174.900 -0.025 0.000 1.149 24 G CA 0.242 45.333 45.100 -0.016 0.000 0.785 24 G HN 0.614 nan 8.290 nan 0.000 0.536 25 S N -2.587 113.084 115.700 -0.047 0.000 2.656 25 S HA 0.648 5.119 4.470 0.002 0.000 0.273 25 S C 0.973 175.538 174.600 -0.059 0.000 1.168 25 S CA 0.214 58.389 58.200 -0.042 0.000 0.817 25 S CB 1.197 64.374 63.200 -0.039 0.000 1.146 25 S HN 0.513 nan 8.310 nan 0.000 0.475 26 A N 1.093 123.886 122.820 -0.046 0.000 1.940 26 A HA 0.058 4.380 4.320 0.002 0.000 0.219 26 A C 1.901 179.443 177.584 -0.070 0.000 1.176 26 A CA 2.258 54.265 52.037 -0.050 0.000 0.631 26 A CB -1.406 17.575 19.000 -0.032 0.000 0.814 26 A HN 1.666 nan 8.150 nan 0.000 0.446 27 T N -3.043 111.471 114.554 -0.067 0.000 3.215 27 T HA 0.632 4.983 4.350 0.002 0.000 0.271 27 T C 0.414 175.061 174.700 -0.089 0.000 1.012 27 T CA 0.308 62.365 62.100 -0.072 0.000 0.899 27 T CB -0.362 68.475 68.868 -0.050 0.000 1.089 27 T HN 0.643 nan 8.240 nan 0.000 0.552 28 A N 0.799 123.551 122.820 -0.113 0.000 2.498 28 A HA 0.705 5.026 4.320 0.002 0.000 0.239 28 A C 1.858 179.342 177.584 -0.166 0.000 1.068 28 A CA 0.110 52.069 52.037 -0.131 0.000 0.766 28 A CB -0.164 18.747 19.000 -0.147 0.000 1.003 28 A HN 0.735 nan 8.150 nan 0.000 0.497 29 A N 2.477 125.218 122.820 -0.132 0.000 1.933 29 A HA 0.332 4.654 4.320 0.002 0.000 0.218 29 A C 1.297 178.767 177.584 -0.190 0.000 1.175 29 A CA 1.812 53.770 52.037 -0.132 0.000 0.628 29 A CB -0.574 18.375 19.000 -0.086 0.000 0.814 29 A HN 1.663 nan 8.150 nan 0.000 0.444 30 G N -3.010 105.665 108.800 -0.209 0.000 2.630 30 G HA2 0.545 4.507 3.960 0.002 0.000 0.296 30 G HA3 0.545 4.507 3.960 0.002 0.000 0.296 30 G C -1.296 173.437 174.900 -0.277 0.000 1.285 30 G CA -0.681 44.304 45.100 -0.192 0.000 0.958 30 G HN 0.095 nan 8.290 nan 0.000 0.479 31 Y N 0.474 120.722 120.300 -0.085 0.000 2.342 31 Y HA 0.290 4.841 4.550 0.002 0.000 0.334 31 Y C 0.382 176.237 175.900 -0.074 0.000 1.067 31 Y CA -0.838 57.220 58.100 -0.071 0.000 1.128 31 Y CB 1.343 39.749 38.460 -0.090 0.000 1.200 31 Y HN 0.300 nan 8.280 nan 0.000 0.464 32 D N 3.258 123.704 120.400 0.077 0.000 2.424 32 D HA 0.117 4.758 4.640 0.002 0.000 0.244 32 D C -0.317 175.927 176.300 -0.093 0.000 1.134 32 D CA 0.415 54.359 54.000 -0.093 0.000 0.881 32 D CB 1.143 41.786 40.800 -0.261 0.000 1.191 32 D HN 0.226 nan 8.370 nan 0.000 0.445 33 I N 2.685 123.165 120.570 -0.150 0.000 2.354 33 I HA 0.202 4.374 4.170 0.002 0.000 0.292 33 I C -0.291 175.750 176.117 -0.128 0.000 0.989 33 I CA -0.726 60.557 61.300 -0.027 0.000 1.188 33 I CB 0.274 38.301 38.000 0.046 0.000 1.342 33 I HN 0.200 nan 8.210 nan 0.000 0.457 34 Y N 3.586 123.923 120.300 0.061 0.000 2.360 34 Y HA 0.630 5.181 4.550 0.002 0.000 0.337 34 Y C 0.813 176.742 175.900 0.049 0.000 1.039 34 Y CA -0.881 57.251 58.100 0.052 0.000 1.109 34 Y CB 1.591 40.076 38.460 0.042 0.000 1.201 34 Y HN 0.659 nan 8.280 nan 0.000 0.458 35 A N 1.166 124.095 122.820 0.180 0.000 2.498 35 A HA 0.257 4.578 4.320 0.002 0.000 0.239 35 A C 0.880 178.529 177.584 0.109 0.000 1.068 35 A CA 0.267 52.373 52.037 0.116 0.000 0.766 35 A CB -0.009 19.035 19.000 0.073 0.000 1.003 35 A HN 0.912 nan 8.150 nan 0.000 0.497 36 S N 0.676 116.421 115.700 0.074 0.000 2.524 36 S HA 0.250 4.722 4.470 0.002 0.000 0.215 36 S C 0.415 175.033 174.600 0.030 0.000 0.986 36 S CA 0.002 58.231 58.200 0.049 0.000 0.911 36 S CB 0.078 63.302 63.200 0.041 0.000 0.805 36 S HN 0.750 nan 8.310 nan 0.000 0.501 37 Q N 0.757 120.574 119.800 0.028 0.000 2.353 37 Q HA 0.334 4.675 4.340 0.002 0.000 0.275 37 Q C -1.985 174.017 176.000 0.004 0.000 1.029 37 Q CA -0.828 54.983 55.803 0.013 0.000 0.848 37 Q CB 1.653 30.398 28.738 0.011 0.000 1.390 37 Q HN 0.121 nan 8.270 nan 0.000 0.401 38 D N 1.861 122.256 120.400 -0.008 0.000 2.399 38 D HA 0.394 5.036 4.640 0.002 0.000 0.241 38 D C -0.365 175.920 176.300 -0.025 0.000 1.133 38 D CA 0.589 54.574 54.000 -0.025 0.000 0.890 38 D CB 0.799 41.582 40.800 -0.028 0.000 1.201 38 D HN 0.371 nan 8.370 nan 0.000 0.432 39 I N -0.331 120.214 120.570 -0.043 0.000 3.021 39 I HA 0.187 4.358 4.170 0.002 0.000 0.305 39 I C -1.422 174.662 176.117 -0.055 0.000 1.434 39 I CA -0.382 60.899 61.300 -0.031 0.000 0.969 39 I CB 2.277 40.271 38.000 -0.010 0.000 1.328 39 I HN 0.187 nan 8.210 nan 0.000 0.486 40 T N 5.777 120.313 114.554 -0.030 0.000 2.841 40 T HA 0.555 4.906 4.350 0.002 0.000 0.283 40 T C -0.573 174.143 174.700 0.027 0.000 1.000 40 T CA -0.389 61.696 62.100 -0.025 0.000 0.977 40 T CB 1.559 70.413 68.868 -0.022 0.000 0.979 40 T HN 0.218 nan 8.240 nan 0.000 0.446 41 I N 4.807 125.427 120.570 0.084 0.000 2.306 41 I HA 0.320 4.491 4.170 0.002 0.000 0.288 41 I C -2.348 173.834 176.117 0.108 0.000 1.036 41 I CA -3.533 57.836 61.300 0.116 0.000 1.221 41 I CB 0.412 38.533 38.000 0.201 0.000 1.385 41 I HN 0.262 nan 8.210 nan 0.000 0.472 42 P HA 0.118 nan 4.420 nan 0.000 0.271 42 P C -0.101 177.237 177.300 0.063 0.000 1.218 42 P CA -0.327 62.808 63.100 0.058 0.000 0.780 42 P CB 0.628 32.351 31.700 0.040 0.000 0.901 43 A N 4.516 127.372 122.820 0.059 0.000 2.565 43 A HA 0.134 4.455 4.320 0.002 0.000 0.237 43 A C 1.062 178.664 177.584 0.030 0.000 1.053 43 A CA 0.338 52.406 52.037 0.052 0.000 0.755 43 A CB -0.874 18.153 19.000 0.046 0.000 0.980 43 A HN 0.700 nan 8.150 nan 0.000 0.506 44 M N -0.520 119.089 119.600 0.014 0.000 2.856 44 M HA -0.195 4.286 4.480 0.002 0.000 0.189 44 M C 0.575 176.863 176.300 -0.021 0.000 0.612 44 M CA 1.413 56.700 55.300 -0.021 0.000 0.673 44 M CB -2.535 30.060 32.600 -0.008 0.000 2.440 44 M HN 1.192 nan 8.290 nan 0.000 0.437 45 G N -0.141 108.667 108.800 0.013 0.000 3.251 45 G HA2 0.766 4.727 3.960 0.002 0.000 0.248 45 G HA3 0.766 4.727 3.960 0.002 0.000 0.248 45 G C -0.599 174.360 174.900 0.099 0.000 1.320 45 G CA 0.113 45.240 45.100 0.045 0.000 0.982 45 G HN 0.459 nan 8.290 nan 0.000 0.575 46 Q N -1.787 118.072 119.800 0.098 0.000 2.544 46 Q HA 0.743 5.084 4.340 0.002 0.000 0.291 46 Q C -0.709 175.298 176.000 0.012 0.000 1.068 46 Q CA -1.024 54.821 55.803 0.070 0.000 0.785 46 Q CB 2.218 31.019 28.738 0.105 0.000 1.481 46 Q HN 1.098 nan 8.270 nan 0.000 0.430 47 G N 0.603 109.378 108.800 -0.041 0.000 2.660 47 G HA2 0.598 4.559 3.960 0.002 0.000 0.290 47 G HA3 0.598 4.559 3.960 0.002 0.000 0.290 47 G C -1.622 173.242 174.900 -0.061 0.000 1.432 47 G CA -0.876 44.209 45.100 -0.025 0.000 0.807 47 G HN 0.473 nan 8.290 nan 0.000 0.485 48 M N 1.116 120.694 119.600 -0.035 0.000 2.326 48 M HA 0.425 4.907 4.480 0.002 0.000 0.306 48 M C -0.943 175.352 176.300 -0.007 0.000 1.054 48 M CA -0.767 54.511 55.300 -0.037 0.000 0.922 48 M CB 2.276 34.857 32.600 -0.032 0.000 1.632 48 M HN 0.252 nan 8.290 nan 0.000 0.436 49 V N 2.486 122.402 119.914 0.004 0.000 2.394 49 V HA 0.393 4.514 4.120 0.002 0.000 0.282 49 V C 0.196 176.309 176.094 0.031 0.000 1.031 49 V CA -0.663 61.651 62.300 0.024 0.000 0.881 49 V CB 1.553 33.401 31.823 0.043 0.000 0.982 49 V HN 0.886 nan 8.190 nan 0.000 0.451 50 S N 2.696 118.415 115.700 0.032 0.000 2.580 50 S HA 0.325 4.796 4.470 0.002 0.000 0.274 50 S C 1.140 175.774 174.600 0.057 0.000 1.329 50 S CA 0.079 58.302 58.200 0.039 0.000 1.036 50 S CB 1.385 64.602 63.200 0.029 0.000 0.919 50 S HN 1.024 nan 8.310 nan 0.000 0.515 51 T N -2.437 112.157 114.554 0.067 0.000 2.954 51 T HA 0.179 4.531 4.350 0.002 0.000 0.252 51 T C -0.004 174.741 174.700 0.075 0.000 0.983 51 T CA -0.018 62.137 62.100 0.091 0.000 0.941 51 T CB -0.180 68.762 68.868 0.123 0.000 1.141 51 T HN 0.477 nan 8.240 nan 0.000 0.500 52 D N 1.660 122.091 120.400 0.052 0.000 2.811 52 D HA -0.132 4.510 4.640 0.002 0.000 0.231 52 D C 0.066 176.390 176.300 0.040 0.000 1.157 52 D CA 1.129 55.149 54.000 0.034 0.000 0.716 52 D CB -1.558 39.257 40.800 0.024 0.000 1.077 52 D HN 0.878 nan 8.370 nan 0.000 0.428 53 I N -3.537 117.071 120.570 0.063 0.000 2.646 53 I HA 0.644 4.816 4.170 0.002 0.000 0.299 53 I C -0.270 175.865 176.117 0.031 0.000 1.036 53 I CA -0.619 60.729 61.300 0.080 0.000 1.074 53 I CB 2.431 40.529 38.000 0.163 0.000 1.258 53 I HN -0.214 nan 8.210 nan 0.000 0.430 54 S N 4.321 120.021 115.700 -0.001 0.000 2.600 54 S HA 0.867 5.339 4.470 0.002 0.000 0.300 54 S C -0.889 173.710 174.600 -0.000 0.000 1.087 54 S CA -0.550 57.573 58.200 -0.128 0.000 0.965 54 S CB 1.755 64.851 63.200 -0.174 0.000 1.089 54 S HN 0.678 nan 8.310 nan 0.000 0.496 55 F N -1.478 118.471 119.950 -0.002 0.000 2.668 55 F HA 0.710 5.238 4.527 0.002 0.000 0.309 55 F C -0.845 174.958 175.800 0.005 0.000 1.117 55 F CA -0.919 57.073 58.000 -0.012 0.000 0.951 55 F CB 1.154 40.138 39.000 -0.027 0.000 1.323 55 F HN 0.315 nan 8.300 nan 0.000 0.451 56 T N 2.983 117.699 114.554 0.271 0.000 2.788 56 T HA 0.510 4.862 4.350 0.002 0.000 0.296 56 T C -0.023 174.797 174.700 0.201 0.000 1.009 56 T CA -0.689 61.531 62.100 0.200 0.000 0.949 56 T CB 0.895 69.819 68.868 0.093 0.000 0.946 56 T HN 0.804 nan 8.240 nan 0.000 0.453 57 V N 2.555 122.613 119.914 0.240 0.000 3.096 57 V HA 0.416 4.537 4.120 0.002 0.000 0.306 57 V C -2.433 173.708 176.094 0.077 0.000 1.088 57 V CA -2.041 60.334 62.300 0.124 0.000 1.129 57 V CB -0.381 31.527 31.823 0.141 0.000 1.014 57 V HN 0.481 nan 8.190 nan 0.000 0.486 58 P HA 0.186 nan 4.420 nan 0.000 0.270 58 P C -0.245 177.087 177.300 0.052 0.000 1.223 58 P CA -0.250 62.874 63.100 0.040 0.000 0.785 58 P CB 0.210 31.927 31.700 0.028 0.000 0.923 59 V N 1.255 121.197 119.914 0.047 0.000 2.814 59 V HA 0.190 4.311 4.120 0.002 0.000 0.307 59 V C 1.781 177.905 176.094 0.050 0.000 1.089 59 V CA 1.566 63.895 62.300 0.048 0.000 1.212 59 V CB -0.923 30.923 31.823 0.038 0.000 0.912 59 V HN 1.049 nan 8.190 nan 0.000 0.497 60 G N 2.956 111.791 108.800 0.059 0.000 2.148 60 G HA2 -0.203 3.758 3.960 0.002 0.000 0.254 60 G HA3 -0.203 3.758 3.960 0.002 0.000 0.254 60 G C 0.233 175.181 174.900 0.079 0.000 0.981 60 G CA 0.586 45.723 45.100 0.062 0.000 0.670 60 G HN 1.458 nan 8.290 nan 0.000 0.528 61 T N -2.263 112.347 114.554 0.093 0.000 2.864 61 T HA 0.793 5.144 4.350 0.002 0.000 0.289 61 T C -0.433 174.388 174.700 0.200 0.000 1.082 61 T CA -0.271 61.893 62.100 0.105 0.000 1.009 61 T CB 2.615 71.501 68.868 0.030 0.000 1.234 61 T HN 1.540 nan 8.240 nan 0.000 0.526 62 Y N -1.209 119.130 120.300 0.066 0.000 2.633 62 Y HA 0.837 5.388 4.550 0.002 0.000 0.339 62 Y C -0.175 175.790 175.900 0.108 0.000 1.045 62 Y CA -1.635 56.519 58.100 0.089 0.000 1.098 62 Y CB 0.963 39.465 38.460 0.069 0.000 1.296 62 Y HN 0.975 nan 8.280 nan 0.000 0.494 63 G N 2.148 111.035 108.800 0.145 0.000 2.329 63 G HA2 0.452 4.413 3.960 0.002 0.000 0.309 63 G HA3 0.452 4.413 3.960 0.002 0.000 0.309 63 G C -1.217 173.712 174.900 0.049 0.000 1.110 63 G CA -1.057 44.073 45.100 0.050 0.000 0.923 63 G HN 0.818 nan 8.290 nan 0.000 0.430 64 R N 3.377 123.771 120.500 -0.177 0.000 2.229 64 R HA 0.291 4.633 4.340 0.002 0.000 0.328 64 R C -0.222 176.115 176.300 0.062 0.000 1.009 64 R CA -0.859 55.256 56.100 0.025 0.000 0.864 64 R CB 0.568 30.855 30.300 -0.021 0.000 1.085 64 R HN 0.256 nan 8.270 nan 0.000 0.453 65 I N 4.539 125.182 120.570 0.121 0.000 2.347 65 I HA 0.191 4.363 4.170 0.002 0.000 0.294 65 I C 0.474 176.631 176.117 0.067 0.000 1.090 65 I CA 0.105 61.461 61.300 0.094 0.000 1.314 65 I CB 0.077 38.140 38.000 0.106 0.000 1.423 65 I HN 0.653 nan 8.210 nan 0.000 0.503 66 A N 9.920 132.764 122.820 0.041 0.000 2.322 66 A HA 0.928 5.250 4.320 0.002 0.000 0.327 66 A C -2.556 175.037 177.584 0.014 0.000 1.134 66 A CA -1.529 50.526 52.037 0.030 0.000 0.831 66 A CB 1.117 20.126 19.000 0.015 0.000 1.288 66 A HN 0.411 nan 8.150 nan 0.000 0.472 67 P HA 0.266 nan 4.420 nan 0.000 0.278 67 P C -0.818 176.469 177.300 -0.021 0.000 1.238 67 P CA -0.302 62.795 63.100 -0.005 0.000 0.794 67 P CB 0.514 32.212 31.700 -0.003 0.000 0.955 68 R N 1.341 121.822 120.500 -0.033 0.000 2.340 68 R HA 0.198 4.539 4.340 0.002 0.000 0.300 68 R C 1.315 177.588 176.300 -0.045 0.000 1.069 68 R CA -0.132 55.944 56.100 -0.040 0.000 0.984 68 R CB 0.275 30.550 30.300 -0.042 0.000 1.003 68 R HN 0.501 nan 8.270 nan 0.000 0.459 69 S N 2.037 117.714 115.700 -0.039 0.000 2.382 69 S HA -0.125 4.346 4.470 0.002 0.000 0.228 69 S C 1.910 176.484 174.600 -0.044 0.000 1.027 69 S CA 1.498 59.675 58.200 -0.039 0.000 0.991 69 S CB -0.062 63.118 63.200 -0.033 0.000 0.823 69 S HN 0.910 nan 8.310 nan 0.000 0.469 70 G N 1.813 110.589 108.800 -0.040 0.000 2.418 70 G HA2 -0.103 3.859 3.960 0.002 0.000 0.217 70 G HA3 -0.103 3.859 3.960 0.002 0.000 0.217 70 G C 1.284 176.148 174.900 -0.060 0.000 1.158 70 G CA 0.473 45.552 45.100 -0.035 0.000 0.771 70 G HN 0.435 nan 8.290 nan 0.000 0.545 71 L N 0.492 121.661 121.223 -0.091 0.000 2.141 71 L HA -0.031 4.311 4.340 0.002 0.000 0.209 71 L C 3.340 180.096 176.870 -0.191 0.000 1.094 71 L CA 0.916 55.636 54.840 -0.200 0.000 0.763 71 L CB -0.518 41.386 42.059 -0.259 0.000 0.908 71 L HN 0.330 nan 8.230 nan 0.000 0.437 72 A N 0.177 122.928 122.820 -0.115 0.000 1.841 72 A HA -0.117 4.204 4.320 0.002 0.000 0.214 72 A C 2.334 179.872 177.584 -0.077 0.000 1.195 72 A CA 1.575 53.560 52.037 -0.087 0.000 0.611 72 A CB -0.818 18.145 19.000 -0.062 0.000 0.835 72 A HN 0.136 nan 8.150 nan 0.000 0.443 73 V N 0.181 120.058 119.914 -0.062 0.000 2.287 73 V HA -0.273 3.849 4.120 0.002 0.000 0.248 73 V C 2.349 178.418 176.094 -0.041 0.000 1.053 73 V CA 2.510 64.782 62.300 -0.046 0.000 1.027 73 V CB -0.681 31.122 31.823 -0.034 0.000 0.646 73 V HN 0.549 nan 8.190 nan 0.000 0.447 74 K N -0.355 120.016 120.400 -0.048 0.000 2.356 74 K HA 0.125 4.446 4.320 0.002 0.000 0.195 74 K C 1.133 177.713 176.600 -0.034 0.000 1.037 74 K CA 0.559 56.829 56.287 -0.027 0.000 1.014 74 K CB 0.128 32.624 32.500 -0.006 0.000 0.815 74 K HN 0.481 nan 8.250 nan 0.000 0.507 75 N N -0.607 118.035 118.700 -0.098 0.000 2.143 75 N HA 0.045 4.786 4.740 0.002 0.000 0.222 75 N C 0.427 175.865 175.510 -0.120 0.000 1.264 75 N CA 0.631 53.602 53.050 -0.132 0.000 0.897 75 N CB 1.913 40.180 38.487 -0.366 0.000 1.092 75 N HN 0.214 nan 8.380 nan 0.000 0.516 76 G N 1.672 110.424 108.800 -0.081 0.000 2.147 76 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 76 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 76 G C -0.092 174.828 174.900 0.032 0.000 1.005 76 G CA -0.173 44.927 45.100 -0.001 0.000 0.713 76 G HN 0.204 nan 8.290 nan 0.000 0.515 77 I N 0.316 120.830 120.570 -0.093 0.000 2.395 77 I HA 0.525 4.696 4.170 0.002 0.000 0.289 77 I C 0.427 176.559 176.117 0.024 0.000 1.023 77 I CA -0.363 60.893 61.300 -0.074 0.000 1.350 77 I CB 1.394 39.208 38.000 -0.311 0.000 1.409 77 I HN 0.390 nan 8.210 nan 0.000 0.507 78 Q N 4.339 124.227 119.800 0.146 0.000 2.394 78 Q HA 0.477 4.818 4.340 0.002 0.000 0.273 78 Q C -0.750 175.345 176.000 0.158 0.000 1.089 78 Q CA -0.654 55.255 55.803 0.175 0.000 0.812 78 Q CB 1.892 30.819 28.738 0.315 0.000 1.353 78 Q HN 0.757 nan 8.270 nan 0.000 0.438 79 T N 0.176 114.794 114.554 0.107 0.000 2.897 79 T HA 0.750 5.102 4.350 0.002 0.000 0.294 79 T C 0.474 175.237 174.700 0.104 0.000 1.004 79 T CA -0.242 61.884 62.100 0.044 0.000 1.106 79 T CB 1.217 70.106 68.868 0.035 0.000 0.949 79 T HN 0.656 nan 8.240 nan 0.000 0.520 80 G N 0.132 108.874 108.800 -0.096 0.000 2.705 80 G HA2 0.693 4.654 3.960 0.002 0.000 0.299 80 G HA3 0.693 4.654 3.960 0.002 0.000 0.299 80 G C 0.474 175.389 174.900 0.025 0.000 1.315 80 G CA -0.411 44.723 45.100 0.057 0.000 1.045 80 G HN 1.431 nan 8.290 nan 0.000 0.517 81 A N -1.341 121.523 122.820 0.073 0.000 5.395 81 A HA 0.248 4.569 4.320 0.002 0.000 0.324 81 A C 2.307 179.917 177.584 0.043 0.000 1.813 81 A CA 3.463 55.517 52.037 0.029 0.000 0.714 81 A CB -1.370 17.615 19.000 -0.025 0.000 1.374 81 A HN 2.920 nan 8.150 nan 0.000 0.390 82 G N -4.438 104.382 108.800 0.033 0.000 2.213 82 G HA2 0.083 4.044 3.960 0.002 0.000 0.226 82 G HA3 0.083 4.044 3.960 0.002 0.000 0.226 82 G C 0.435 175.426 174.900 0.152 0.000 0.992 82 G CA 0.660 45.813 45.100 0.087 0.000 0.632 82 G HN 2.018 nan 8.290 nan 0.000 0.511 83 V N 2.344 122.319 119.914 0.101 0.000 2.338 83 V HA 0.477 4.599 4.120 0.002 0.000 0.255 83 V C 0.597 176.739 176.094 0.081 0.000 1.082 83 V CA -0.435 61.940 62.300 0.124 0.000 0.951 83 V CB 1.267 33.041 31.823 -0.082 0.000 1.102 83 V HN 0.271 nan 8.190 nan 0.000 0.489 84 V N 4.809 124.857 119.914 0.222 0.000 2.348 84 V HA 0.289 4.410 4.120 0.002 0.000 0.270 84 V C 0.298 176.521 176.094 0.215 0.000 1.037 84 V CA -0.679 61.694 62.300 0.123 0.000 0.872 84 V CB 1.122 33.068 31.823 0.205 0.000 1.002 84 V HN 0.730 nan 8.190 nan 0.000 0.464 85 D N 3.438 123.901 120.400 0.106 0.000 2.362 85 D HA 0.107 4.748 4.640 0.002 0.000 0.242 85 D C 1.163 177.572 176.300 0.182 0.000 1.132 85 D CA -0.262 53.822 54.000 0.139 0.000 0.907 85 D CB 1.349 42.195 40.800 0.076 0.000 1.195 85 D HN 0.413 nan 8.370 nan 0.000 0.429 86 R N 1.106 121.707 120.500 0.169 0.000 2.159 86 R HA -0.147 4.194 4.340 0.002 0.000 0.237 86 R C 0.797 177.164 176.300 0.112 0.000 1.131 86 R CA 1.389 57.579 56.100 0.149 0.000 0.982 86 R CB 0.158 30.532 30.300 0.123 0.000 0.868 86 R HN 0.484 nan 8.270 nan 0.000 0.453 87 D N -1.362 119.100 120.400 0.103 0.000 2.340 87 D HA -0.124 4.517 4.640 0.002 0.000 0.217 87 D C -0.295 176.055 176.300 0.083 0.000 1.081 87 D CA -0.293 53.751 54.000 0.073 0.000 0.842 87 D CB -0.318 40.518 40.800 0.059 0.000 0.934 87 D HN 0.159 nan 8.370 nan 0.000 0.511 88 Y N 2.588 122.868 120.300 -0.034 0.000 2.359 88 Y HA 0.271 4.822 4.550 0.002 0.000 0.334 88 Y C 1.122 176.956 175.900 -0.109 0.000 1.058 88 Y CA -0.032 58.025 58.100 -0.073 0.000 1.244 88 Y CB 1.234 39.636 38.460 -0.096 0.000 1.187 88 Y HN -0.085 nan 8.280 nan 0.000 0.510 89 T N 1.446 115.626 114.554 -0.623 0.000 3.084 89 T HA 0.388 4.740 4.350 0.002 0.000 0.270 89 T C 0.764 175.048 174.700 -0.693 0.000 1.008 89 T CA 0.067 61.852 62.100 -0.525 0.000 0.900 89 T CB -0.332 68.386 68.868 -0.250 0.000 1.084 89 T HN 0.736 nan 8.240 nan 0.000 0.538 90 G N 0.725 108.745 108.800 -1.300 0.000 2.588 90 G HA2 0.405 4.366 3.960 0.002 0.000 0.278 90 G HA3 0.405 4.366 3.960 0.002 0.000 0.278 90 G C -0.591 174.035 174.900 -0.458 0.000 1.307 90 G CA -0.725 43.918 45.100 -0.762 0.000 1.016 90 G HN 0.503 nan 8.290 nan 0.000 0.503 91 E N -0.877 119.247 120.200 -0.127 0.000 2.344 91 E HA 0.213 4.564 4.350 0.002 0.000 0.270 91 E C -0.338 176.324 176.600 0.104 0.000 1.021 91 E CA -0.472 55.914 56.400 -0.023 0.000 0.887 91 E CB 0.798 30.501 29.700 0.005 0.000 0.997 91 E HN 0.055 nan 8.360 nan 0.000 0.429 92 V N 6.274 126.229 119.914 0.069 0.000 2.455 92 V HA 0.122 4.243 4.120 0.002 0.000 0.273 92 V C 0.329 176.476 176.094 0.089 0.000 1.045 92 V CA -0.015 62.343 62.300 0.096 0.000 0.976 92 V CB 0.743 32.583 31.823 0.028 0.000 0.993 92 V HN 0.564 nan 8.190 nan 0.000 0.475 93 K N 3.758 124.198 120.400 0.066 0.000 2.203 93 K HA 0.616 4.938 4.320 0.002 0.000 0.251 93 K C -0.923 175.692 176.600 0.026 0.000 0.944 93 K CA -0.754 55.558 56.287 0.043 0.000 0.829 93 K CB 2.585 35.099 32.500 0.023 0.000 1.125 93 K HN 0.370 nan 8.250 nan 0.000 0.430 94 V N 2.676 122.604 119.914 0.022 0.000 2.383 94 V HA 0.155 4.277 4.120 0.002 0.000 0.275 94 V C 0.063 176.127 176.094 -0.051 0.000 1.036 94 V CA -0.925 61.378 62.300 0.005 0.000 0.889 94 V CB 1.489 33.331 31.823 0.031 0.000 0.985 94 V HN 0.400 nan 8.190 nan 0.000 0.459 95 V N 7.289 127.140 119.914 -0.104 0.000 2.461 95 V HA 0.375 4.496 4.120 0.002 0.000 0.275 95 V C 0.002 175.907 176.094 -0.315 0.000 1.047 95 V CA -0.186 61.975 62.300 -0.232 0.000 0.955 95 V CB 1.100 32.746 31.823 -0.295 0.000 0.988 95 V HN 0.604 nan 8.190 nan 0.000 0.471 96 L N 5.709 126.736 121.223 -0.326 0.000 2.356 96 L HA 0.591 4.932 4.340 0.002 0.000 0.277 96 L C -0.780 175.891 176.870 -0.333 0.000 0.996 96 L CA -0.304 54.390 54.840 -0.245 0.000 0.822 96 L CB 1.737 43.772 42.059 -0.040 0.000 1.256 96 L HN 0.451 nan 8.230 nan 0.000 0.413 97 F N 1.676 121.636 119.950 0.016 0.000 2.394 97 F HA 0.316 4.844 4.527 0.000 0.000 0.340 97 F C 0.645 176.420 175.800 -0.041 0.000 1.105 97 F CA -0.491 57.484 58.000 -0.042 0.000 1.124 97 F CB 1.082 40.042 39.000 -0.067 0.000 1.145 97 F HN 0.436 nan 8.300 nan 0.000 0.505 98 N N 1.901 120.659 118.700 0.096 0.000 2.476 98 N HA 0.178 4.919 4.740 0.002 0.000 0.257 98 N C -0.175 175.314 175.510 -0.035 0.000 0.970 98 N CA -0.390 52.695 53.050 0.057 0.000 0.938 98 N CB 0.363 38.897 38.487 0.077 0.000 1.144 98 N HN 0.541 nan 8.380 nan 0.000 0.500 99 H N -0.243 118.853 119.070 0.043 0.000 2.553 99 H HA 0.143 4.702 4.556 0.004 0.000 0.265 99 H C 0.799 176.134 175.328 0.012 0.000 0.964 99 H CA 0.185 56.245 56.048 0.020 0.000 1.156 99 H CB 0.475 30.239 29.762 0.003 0.000 1.411 99 H HN 0.554 nan 8.280 nan 0.000 0.558 100 S N -0.284 115.480 115.700 0.107 0.000 2.686 100 S HA 0.073 4.544 4.470 0.002 0.000 0.270 100 S C 1.061 175.693 174.600 0.053 0.000 1.194 100 S CA -0.787 57.455 58.200 0.070 0.000 0.990 100 S CB 1.300 64.533 63.200 0.055 0.000 1.029 100 S HN 0.167 nan 8.310 nan 0.000 0.560 101 Q N -0.160 119.668 119.800 0.046 0.000 2.365 101 Q HA 0.243 4.584 4.340 0.002 0.000 0.203 101 Q C -0.273 175.754 176.000 0.045 0.000 0.929 101 Q CA 0.372 56.199 55.803 0.039 0.000 0.948 101 Q CB -0.026 28.731 28.738 0.032 0.000 1.043 101 Q HN 0.541 nan 8.270 nan 0.000 0.505 102 R N 1.210 121.746 120.500 0.060 0.000 2.393 102 R HA 0.220 4.562 4.340 0.002 0.000 0.315 102 R C -0.832 175.529 176.300 0.100 0.000 0.952 102 R CA -0.681 55.462 56.100 0.073 0.000 0.842 102 R CB 1.215 31.564 30.300 0.082 0.000 1.163 102 R HN -0.026 nan 8.270 nan 0.000 0.450 103 D N 2.098 122.550 120.400 0.087 0.000 2.548 103 D HA -0.151 4.490 4.640 0.002 0.000 0.231 103 D C -0.678 175.725 176.300 0.172 0.000 1.142 103 D CA 0.911 54.973 54.000 0.103 0.000 0.866 103 D CB 0.423 41.257 40.800 0.058 0.000 1.190 103 D HN 0.320 nan 8.370 nan 0.000 0.469 104 F N 1.052 121.012 119.950 0.017 0.000 2.375 104 F HA 0.476 5.004 4.527 0.001 0.000 0.361 104 F C -0.325 175.483 175.800 0.013 0.000 1.117 104 F CA -0.914 57.096 58.000 0.017 0.000 1.037 104 F CB 0.827 39.840 39.000 0.022 0.000 1.192 104 F HN 0.306 nan 8.300 nan 0.000 0.452 105 A N 8.029 130.572 122.820 -0.461 0.000 2.320 105 A HA 0.609 4.931 4.320 0.002 0.000 0.287 105 A C -0.648 176.529 177.584 -0.678 0.000 1.181 105 A CA -0.449 51.339 52.037 -0.416 0.000 0.831 105 A CB 0.116 18.980 19.000 -0.228 0.000 1.102 105 A HN 0.797 nan 8.150 nan 0.000 0.513 106 I N 2.486 122.790 120.570 -0.443 0.000 2.406 106 I HA 0.318 4.489 4.170 0.002 0.000 0.290 106 I C -0.333 175.685 176.117 -0.166 0.000 0.999 106 I CA -0.879 60.215 61.300 -0.343 0.000 1.124 106 I CB 2.064 39.944 38.000 -0.200 0.000 1.289 106 I HN 0.482 nan 8.210 nan 0.000 0.441 107 K N 4.952 125.283 120.400 -0.116 0.000 2.110 107 K HA 0.289 4.610 4.320 0.002 0.000 0.263 107 K C -0.326 176.269 176.600 -0.008 0.000 0.975 107 K CA -0.796 55.460 56.287 -0.052 0.000 0.895 107 K CB 0.956 33.433 32.500 -0.039 0.000 1.060 107 K HN 0.371 nan 8.250 nan 0.000 0.448 108 K N 0.797 121.199 120.400 0.002 0.000 2.511 108 K HA -0.031 4.291 4.320 0.002 0.000 0.277 108 K C 0.557 177.186 176.600 0.048 0.000 1.025 108 K CA 1.531 57.833 56.287 0.026 0.000 1.112 108 K CB -0.338 32.170 32.500 0.014 0.000 0.859 108 K HN 0.725 nan 8.250 nan 0.000 0.485 109 G N 3.031 111.887 108.800 0.093 0.000 2.213 109 G HA2 -0.202 3.760 3.960 0.002 0.000 0.236 109 G HA3 -0.202 3.760 3.960 0.002 0.000 0.236 109 G C -0.471 174.570 174.900 0.236 0.000 0.991 109 G CA 0.142 45.326 45.100 0.140 0.000 0.629 109 G HN 0.732 nan 8.290 nan 0.000 0.517 110 D N 0.646 121.135 120.400 0.149 0.000 2.341 110 D HA 0.508 5.149 4.640 0.002 0.000 0.245 110 D C 0.963 177.312 176.300 0.081 0.000 1.106 110 D CA -0.097 53.971 54.000 0.114 0.000 0.905 110 D CB 0.530 41.359 40.800 0.048 0.000 1.202 110 D HN 0.298 nan 8.370 nan 0.000 0.426 111 R N 0.584 121.061 120.500 -0.038 0.000 2.298 111 R HA 0.234 4.576 4.340 0.002 0.000 0.310 111 R C 0.942 177.212 176.300 -0.050 0.000 1.068 111 R CA -0.238 55.729 56.100 -0.221 0.000 0.957 111 R CB 0.729 30.862 30.300 -0.278 0.000 1.003 111 R HN 0.309 nan 8.270 nan 0.000 0.454 112 V N -0.847 119.042 119.914 -0.041 0.000 3.548 112 V HA 0.644 4.766 4.120 0.002 0.000 0.279 112 V C 0.368 176.476 176.094 0.023 0.000 1.446 112 V CA 0.455 62.789 62.300 0.056 0.000 1.023 112 V CB 0.146 32.022 31.823 0.088 0.000 0.820 112 V HN 0.676 nan 8.190 nan 0.000 0.438 113 A N 0.816 123.624 122.820 -0.019 0.000 2.515 113 A HA 0.739 5.061 4.320 0.002 0.000 0.292 113 A C -1.546 176.020 177.584 -0.030 0.000 1.065 113 A CA -0.332 51.698 52.037 -0.012 0.000 0.641 113 A CB 1.140 20.150 19.000 0.017 0.000 1.306 113 A HN 0.631 nan 8.150 nan 0.000 0.441 114 Q N -0.054 119.738 119.800 -0.012 0.000 2.394 114 Q HA 0.762 5.103 4.340 0.002 0.000 0.273 114 Q C -1.547 174.462 176.000 0.014 0.000 1.089 114 Q CA -0.888 54.909 55.803 -0.009 0.000 0.812 114 Q CB 2.101 30.822 28.738 -0.028 0.000 1.353 114 Q HN 0.983 nan 8.270 nan 0.000 0.438 115 L N 3.105 124.347 121.223 0.032 0.000 2.257 115 L HA 0.514 4.856 4.340 0.002 0.000 0.290 115 L C -1.468 175.430 176.870 0.047 0.000 1.044 115 L CA -0.314 54.532 54.840 0.010 0.000 0.810 115 L CB 0.769 42.758 42.059 -0.115 0.000 1.193 115 L HN 0.709 nan 8.230 nan 0.000 0.425 116 I N 6.119 126.675 120.570 -0.023 0.000 2.354 116 I HA 0.242 4.414 4.170 0.002 0.000 0.292 116 I C -0.304 175.742 176.117 -0.119 0.000 0.989 116 I CA -0.605 60.664 61.300 -0.051 0.000 1.188 116 I CB 1.510 39.463 38.000 -0.079 0.000 1.342 116 I HN 0.477 nan 8.210 nan 0.000 0.457 117 L N 6.713 127.896 121.223 -0.067 0.000 2.395 117 L HA 0.197 4.538 4.340 0.002 0.000 0.268 117 L C 0.285 177.067 176.870 -0.146 0.000 1.223 117 L CA -0.265 54.512 54.840 -0.105 0.000 1.093 117 L CB -0.726 41.328 42.059 -0.009 0.000 1.349 117 L HN 0.516 nan 8.230 nan 0.000 0.427 118 E N 3.238 123.249 120.200 -0.314 0.000 2.324 118 E HA 0.122 4.473 4.350 0.002 0.000 0.271 118 E C -0.182 176.363 176.600 -0.091 0.000 1.028 118 E CA -0.084 56.165 56.400 -0.253 0.000 0.890 118 E CB 1.122 30.535 29.700 -0.478 0.000 1.004 118 E HN 0.370 nan 8.360 nan 0.000 0.431 119 K N 3.219 123.617 120.400 -0.005 0.000 2.350 119 K HA 0.359 4.680 4.320 0.002 0.000 0.279 119 K C 0.459 177.117 176.600 0.096 0.000 1.027 119 K CA 0.010 56.325 56.287 0.047 0.000 0.969 119 K CB 0.497 33.015 32.500 0.030 0.000 0.954 119 K HN 0.484 nan 8.250 nan 0.000 0.474 120 I N -2.111 118.526 120.570 0.111 0.000 3.102 120 I HA 0.330 4.502 4.170 0.002 0.000 0.310 120 I C -0.861 175.302 176.117 0.077 0.000 1.246 120 I CA -1.403 59.969 61.300 0.121 0.000 0.979 120 I CB 1.804 39.915 38.000 0.185 0.000 1.267 120 I HN 0.081 nan 8.210 nan 0.000 0.451 121 V N 3.595 123.543 119.914 0.058 0.000 2.353 121 V HA 0.160 4.281 4.120 0.002 0.000 0.264 121 V C 0.295 176.412 176.094 0.038 0.000 1.049 121 V CA -0.038 62.287 62.300 0.041 0.000 0.896 121 V CB 0.531 32.372 31.823 0.029 0.000 1.025 121 V HN 0.923 nan 8.190 nan 0.000 0.475 122 D N 2.829 123.253 120.400 0.041 0.000 2.369 122 D HA -0.027 4.614 4.640 0.002 0.000 0.211 122 D C 0.504 176.818 176.300 0.025 0.000 1.077 122 D CA 0.065 54.086 54.000 0.035 0.000 0.842 122 D CB 0.360 41.189 40.800 0.048 0.000 0.947 122 D HN 0.638 nan 8.370 nan 0.000 0.509 123 D N 0.504 120.918 120.400 0.023 0.000 2.788 123 D HA 0.327 4.968 4.640 0.002 0.000 0.289 123 D C 0.242 176.551 176.300 0.014 0.000 1.340 123 D CA -0.752 53.258 54.000 0.018 0.000 0.831 123 D CB -0.067 40.744 40.800 0.019 0.000 1.103 123 D HN 0.157 nan 8.370 nan 0.000 0.476 124 A N 0.318 123.146 122.820 0.013 0.000 2.406 124 A HA 0.287 4.609 4.320 0.002 0.000 0.243 124 A C 0.393 177.981 177.584 0.008 0.000 1.082 124 A CA -0.273 51.770 52.037 0.010 0.000 0.786 124 A CB 0.445 19.450 19.000 0.009 0.000 1.029 124 A HN 0.282 nan 8.150 nan 0.000 0.495 125 Q N 0.156 119.960 119.800 0.007 0.000 2.243 125 Q HA 0.443 4.785 4.340 0.002 0.000 0.252 125 Q C -0.926 175.076 176.000 0.004 0.000 0.909 125 Q CA -0.138 55.668 55.803 0.005 0.000 0.922 125 Q CB 1.505 30.246 28.738 0.005 0.000 1.215 125 Q HN 0.660 nan 8.270 nan 0.000 0.427 126 I N 2.513 123.084 120.570 0.003 0.000 2.371 126 I HA 0.213 4.384 4.170 0.002 0.000 0.290 126 I C -0.527 175.591 176.117 0.002 0.000 1.028 126 I CA -0.484 60.816 61.300 0.001 0.000 1.345 126 I CB 1.111 39.111 38.000 0.000 0.000 1.407 126 I HN 0.219 nan 8.210 nan 0.000 0.501 127 V N 7.358 127.273 119.914 0.001 0.000 2.531 127 V HA 0.329 4.450 4.120 0.002 0.000 0.301 127 V C -0.207 175.887 176.094 0.001 0.000 1.034 127 V CA -0.701 61.599 62.300 0.001 0.000 0.865 127 V CB 2.196 34.020 31.823 0.002 0.000 0.995 127 V HN 0.349 nan 8.190 nan 0.000 0.424 128 V N 5.992 125.906 119.914 0.001 0.000 2.383 128 V HA 0.612 4.734 4.120 0.002 0.000 0.275 128 V C -0.033 176.061 176.094 0.000 0.000 1.036 128 V CA -0.413 61.887 62.300 0.000 0.000 0.889 128 V CB 1.549 33.372 31.823 -0.000 0.000 0.985 128 V HN 0.741 nan 8.190 nan 0.000 0.459 129 V N 0.865 120.779 119.914 0.000 0.000 2.914 129 V HA 0.638 4.759 4.120 0.002 0.000 0.314 129 V C 0.425 176.519 176.094 0.000 0.000 1.084 129 V CA -0.613 61.687 62.300 0.000 0.000 0.963 129 V CB 2.079 33.903 31.823 0.001 0.000 1.025 129 V HN 0.550 nan 8.190 nan 0.000 0.432 130 D N 1.533 121.933 120.400 0.000 0.000 2.144 130 D HA 0.057 4.698 4.640 0.002 0.000 0.200 130 D C 1.061 177.361 176.300 -0.000 0.000 0.978 130 D CA 2.124 56.124 54.000 -0.000 0.000 0.833 130 D CB 0.225 41.025 40.800 -0.000 0.000 0.961 130 D HN 0.934 nan 8.370 nan 0.000 0.470 131 S N -1.170 114.530 115.700 -0.000 0.000 2.564 131 S HA 0.498 4.969 4.470 0.002 0.000 0.274 131 S C -0.604 173.996 174.600 0.000 0.000 1.124 131 S CA -1.033 57.167 58.200 -0.000 0.000 0.869 131 S CB 0.957 64.157 63.200 -0.000 0.000 1.105 131 S HN 0.006 nan 8.310 nan 0.000 0.472 132 L N 0.000 121.223 121.223 0.000 0.000 2.949 132 L HA 0.000 4.341 4.340 0.002 0.000 0.249 132 L CA 0.000 54.840 54.840 0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502