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 2zbb_1_B DATA FIRST_RESID 54 DATA SEQUENCE LAGLAGQSRI DASLKASLLR AVVERQRALP LVLADDAAIR GALLSPDRPS DATA SEQUENCE LDRINRKLEA LATSAEAAVI YLIDRSGVAV AASNWQEPTS FVGNDYAFRD DATA SEQUENCE YFRLAVRDGM AEHFAMGTVS NRPGLYISRR VDGPGGPLGV IVAKLEFDGV DATA SEQUENCE EADWQASGKP AYVTDRRGIV LITSLPSWRF MTTKPIAEDR LAPIRESLQF DATA SEQUENCE GDAPLLPLPF RKIEARPDGS STLDALLPGD STAAFLRVET MVPSTNWRLE DATA SEQUENCE QLSPL 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 54 L HA 0.000 nan 4.340 nan 0.000 0.249 54 L C 0.000 176.859 176.870 -0.018 0.000 1.165 54 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 54 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 55 A N -0.116 122.693 122.820 -0.018 0.000 2.325 55 A HA 0.673 4.991 4.320 -0.004 0.000 0.260 55 A C 1.062 178.635 177.584 -0.018 0.000 1.133 55 A CA 0.455 52.482 52.037 -0.017 0.000 0.801 55 A CB 0.016 19.006 19.000 -0.015 0.000 1.092 55 A HN 0.525 nan 8.150 nan 0.000 0.504 56 G N -0.109 108.681 108.800 -0.016 0.000 3.058 56 G HA2 0.451 4.409 3.960 -0.004 0.000 0.316 56 G HA3 0.451 4.409 3.960 -0.004 0.000 0.316 56 G C 0.483 175.372 174.900 -0.019 0.000 0.951 56 G CA -0.035 45.054 45.100 -0.017 0.000 1.535 56 G HN 1.112 nan 8.290 nan 0.000 0.500 57 L N 0.593 121.803 121.223 -0.022 0.000 2.762 57 L HA 0.358 4.695 4.340 -0.004 0.000 0.250 57 L C 1.940 178.796 176.870 -0.025 0.000 1.160 57 L CA 0.494 55.320 54.840 -0.024 0.000 0.951 57 L CB 0.028 42.071 42.059 -0.027 0.000 1.148 57 L HN 0.301 nan 8.230 nan 0.000 0.424 58 A N 0.849 123.656 122.820 -0.022 0.000 2.015 58 A HA 0.057 4.375 4.320 -0.004 0.000 0.219 58 A C 2.274 179.844 177.584 -0.023 0.000 1.163 58 A CA 1.186 53.210 52.037 -0.022 0.000 0.646 58 A CB -0.859 18.130 19.000 -0.017 0.000 0.806 58 A HN 0.560 nan 8.150 nan 0.000 0.448 59 G N -1.173 107.615 108.800 -0.021 0.000 2.572 59 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.216 59 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.216 59 G C 1.499 176.384 174.900 -0.024 0.000 1.133 59 G CA 1.068 46.156 45.100 -0.021 0.000 0.791 59 G HN 0.576 nan 8.290 nan 0.000 0.538 60 Q N 0.528 120.311 119.800 -0.027 0.000 2.178 60 Q HA 0.105 4.443 4.340 -0.004 0.000 0.195 60 Q C 2.645 178.620 176.000 -0.041 0.000 0.960 60 Q CA 1.540 57.325 55.803 -0.030 0.000 0.843 60 Q CB -0.387 28.335 28.738 -0.027 0.000 0.927 60 Q HN 0.217 nan 8.270 nan 0.000 0.487 61 S N 0.640 116.313 115.700 -0.044 0.000 2.402 61 S HA -0.164 4.303 4.470 -0.004 0.000 0.233 61 S C 1.800 176.359 174.600 -0.069 0.000 1.030 61 S CA 1.167 59.330 58.200 -0.062 0.000 1.003 61 S CB -0.284 62.882 63.200 -0.057 0.000 0.813 61 S HN 0.327 nan 8.310 nan 0.000 0.477 62 R N 0.406 120.875 120.500 -0.052 0.000 2.105 62 R HA -0.153 4.185 4.340 -0.004 0.000 0.239 62 R C 2.280 178.550 176.300 -0.050 0.000 1.135 62 R CA 1.794 57.864 56.100 -0.049 0.000 0.967 62 R CB -0.460 29.819 30.300 -0.035 0.000 0.861 62 R HN 0.618 nan 8.270 nan 0.000 0.442 63 I N -2.511 118.032 120.570 -0.044 0.000 3.081 63 I HA 0.025 4.192 4.170 -0.004 0.000 0.274 63 I C 1.284 177.372 176.117 -0.049 0.000 1.178 63 I CA 1.074 62.350 61.300 -0.039 0.000 1.460 63 I CB -0.235 37.750 38.000 -0.025 0.000 1.137 63 I HN -0.172 nan 8.210 nan 0.000 0.443 64 D N 2.127 122.491 120.400 -0.060 0.000 2.190 64 D HA -0.204 4.433 4.640 -0.004 0.000 0.200 64 D C 2.219 178.447 176.300 -0.121 0.000 0.992 64 D CA 1.903 55.857 54.000 -0.077 0.000 0.854 64 D CB 0.115 40.865 40.800 -0.083 0.000 0.936 64 D HN 0.583 nan 8.370 nan 0.000 0.462 65 A N 0.698 123.437 122.820 -0.135 0.000 1.873 65 A HA -0.143 4.174 4.320 -0.004 0.000 0.215 65 A C 2.336 179.846 177.584 -0.123 0.000 1.186 65 A CA 1.781 53.710 52.037 -0.180 0.000 0.616 65 A CB -0.684 18.212 19.000 -0.173 0.000 0.823 65 A HN 0.201 nan 8.150 nan 0.000 0.442 66 S N -0.852 114.805 115.700 -0.072 0.000 2.387 66 S HA -0.180 4.288 4.470 -0.004 0.000 0.230 66 S C 1.890 176.483 174.600 -0.011 0.000 1.035 66 S CA 1.752 59.933 58.200 -0.033 0.000 1.014 66 S CB -0.430 62.758 63.200 -0.021 0.000 0.836 66 S HN 0.405 nan 8.310 nan 0.000 0.466 67 L N 1.227 122.439 121.223 -0.018 0.000 2.044 67 L HA 0.073 4.411 4.340 -0.004 0.000 0.205 67 L C 2.522 179.426 176.870 0.057 0.000 1.075 67 L CA 1.548 56.398 54.840 0.018 0.000 0.747 67 L CB -0.438 41.626 42.059 0.009 0.000 0.903 67 L HN 0.173 nan 8.230 nan 0.000 0.435 68 K N -0.682 119.711 120.400 -0.011 0.000 2.059 68 K HA -0.247 4.071 4.320 -0.004 0.000 0.212 68 K C 1.962 178.683 176.600 0.201 0.000 1.050 68 K CA 1.737 58.033 56.287 0.015 0.000 0.927 68 K CB -0.403 31.767 32.500 -0.551 0.000 0.714 68 K HN 0.416 nan 8.250 nan 0.000 0.447 69 A N 0.988 123.854 122.820 0.077 0.000 2.014 69 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 69 A C 2.112 179.789 177.584 0.154 0.000 1.163 69 A CA 1.666 53.789 52.037 0.144 0.000 0.652 69 A CB -0.284 18.756 19.000 0.066 0.000 0.808 69 A HN 0.389 nan 8.150 nan 0.000 0.449 70 S N -0.102 115.668 115.700 0.116 0.000 2.414 70 S HA 0.021 4.489 4.470 -0.004 0.000 0.227 70 S C 1.847 176.530 174.600 0.139 0.000 1.022 70 S CA 0.750 59.015 58.200 0.109 0.000 0.958 70 S CB -0.602 62.640 63.200 0.070 0.000 0.797 70 S HN 0.432 nan 8.310 nan 0.000 0.493 71 L N 0.515 121.844 121.223 0.177 0.000 2.043 71 L HA -0.126 4.211 4.340 -0.004 0.000 0.212 71 L C 2.473 179.466 176.870 0.205 0.000 1.075 71 L CA 1.685 56.641 54.840 0.192 0.000 0.752 71 L CB -0.417 41.808 42.059 0.277 0.000 0.891 71 L HN 0.375 nan 8.230 nan 0.000 0.432 72 L N -0.095 121.300 121.223 0.286 0.000 2.109 72 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 72 L C 2.663 179.685 176.870 0.253 0.000 1.086 72 L CA 1.595 56.616 54.840 0.301 0.000 0.760 72 L CB -0.705 41.607 42.059 0.421 0.000 0.910 72 L HN 0.163 nan 8.230 nan 0.000 0.437 73 R N -0.545 120.069 120.500 0.190 0.000 2.075 73 R HA -0.095 4.242 4.340 -0.004 0.000 0.232 73 R C 2.188 178.548 176.300 0.100 0.000 1.126 73 R CA 1.276 57.451 56.100 0.127 0.000 0.963 73 R CB -0.360 29.991 30.300 0.086 0.000 0.858 73 R HN 0.433 nan 8.270 nan 0.000 0.435 74 A N 0.323 123.199 122.820 0.093 0.000 1.940 74 A HA -0.136 4.182 4.320 -0.004 0.000 0.219 74 A C 2.230 179.853 177.584 0.065 0.000 1.176 74 A CA 1.779 53.856 52.037 0.067 0.000 0.631 74 A CB -0.553 18.483 19.000 0.060 0.000 0.814 74 A HN 0.250 nan 8.150 nan 0.000 0.446 75 V N -0.736 119.235 119.914 0.095 0.000 2.379 75 V HA -0.176 3.942 4.120 -0.004 0.000 0.245 75 V C 2.551 178.694 176.094 0.082 0.000 1.044 75 V CA 1.788 64.132 62.300 0.074 0.000 1.036 75 V CB -0.513 31.366 31.823 0.093 0.000 0.664 75 V HN 0.367 nan 8.190 nan 0.000 0.453 76 V N -0.211 119.802 119.914 0.164 0.000 2.427 76 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 76 V C 2.414 178.544 176.094 0.061 0.000 1.051 76 V CA 2.107 64.500 62.300 0.154 0.000 1.048 76 V CB -0.492 31.452 31.823 0.201 0.000 0.666 76 V HN 0.560 nan 8.190 nan 0.000 0.456 77 E N 0.105 120.334 120.200 0.049 0.000 2.208 77 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 77 E C 2.280 178.885 176.600 0.009 0.000 0.988 77 E CA 0.792 57.206 56.400 0.022 0.000 0.828 77 E CB -0.143 29.568 29.700 0.019 0.000 0.763 77 E HN 0.570 nan 8.360 nan 0.000 0.478 78 R N 0.036 120.539 120.500 0.006 0.000 2.096 78 R HA -0.157 4.181 4.340 -0.004 0.000 0.235 78 R C 1.777 178.066 176.300 -0.018 0.000 1.127 78 R CA 1.433 57.528 56.100 -0.008 0.000 0.968 78 R CB -0.018 30.274 30.300 -0.013 0.000 0.861 78 R HN 0.087 nan 8.270 nan 0.000 0.440 79 Q N 0.600 120.385 119.800 -0.024 0.000 2.230 79 Q HA -0.048 4.290 4.340 -0.004 0.000 0.202 79 Q C 1.975 177.962 176.000 -0.022 0.000 0.963 79 Q CA 1.273 57.054 55.803 -0.036 0.000 0.866 79 Q CB -0.083 28.618 28.738 -0.061 0.000 0.931 79 Q HN 0.473 nan 8.270 nan 0.000 0.452 80 R N 0.387 120.881 120.500 -0.010 0.000 2.237 80 R HA 0.033 4.371 4.340 -0.004 0.000 0.219 80 R C 1.992 178.285 176.300 -0.011 0.000 1.080 80 R CA 0.873 56.968 56.100 -0.008 0.000 0.995 80 R CB -0.241 30.055 30.300 -0.007 0.000 0.875 80 R HN 0.156 nan 8.270 nan 0.000 0.462 81 A N 0.551 123.364 122.820 -0.011 0.000 2.066 81 A HA -0.056 4.262 4.320 -0.004 0.000 0.218 81 A C 1.771 179.348 177.584 -0.011 0.000 1.157 81 A CA 0.915 52.946 52.037 -0.010 0.000 0.670 81 A CB 0.002 18.997 19.000 -0.009 0.000 0.804 81 A HN 0.079 nan 8.150 nan 0.000 0.453 82 L N -0.597 120.617 121.223 -0.015 0.000 2.145 82 L HA 0.084 4.422 4.340 -0.004 0.000 0.201 82 L C -0.715 176.146 176.870 -0.015 0.000 1.075 82 L CA 1.637 56.468 54.840 -0.015 0.000 0.773 82 L CB -1.260 40.787 42.059 -0.020 0.000 0.936 82 L HN 0.138 nan 8.230 nan 0.000 0.451 83 P HA -0.110 nan 4.420 nan 0.000 0.219 83 P C 2.021 179.314 177.300 -0.012 0.000 1.150 83 P CA 0.771 63.861 63.100 -0.018 0.000 0.814 83 P CB 0.095 31.782 31.700 -0.022 0.000 0.787 84 L N 0.089 121.305 121.223 -0.010 0.000 2.081 84 L HA -0.148 4.190 4.340 -0.004 0.000 0.212 84 L C 2.188 179.054 176.870 -0.008 0.000 1.080 84 L CA 1.808 56.643 54.840 -0.009 0.000 0.754 84 L CB -0.887 41.167 42.059 -0.008 0.000 0.893 84 L HN -0.079 nan 8.230 nan 0.000 0.433 85 V N -1.782 118.127 119.914 -0.008 0.000 2.949 85 V HA -0.025 4.093 4.120 -0.004 0.000 0.245 85 V C 2.126 178.217 176.094 -0.005 0.000 1.086 85 V CA 1.035 63.331 62.300 -0.006 0.000 1.097 85 V CB -0.127 31.693 31.823 -0.006 0.000 0.762 85 V HN 0.420 nan 8.190 nan 0.000 0.470 86 L N 1.303 122.523 121.223 -0.005 0.000 2.191 86 L HA 0.030 4.368 4.340 -0.004 0.000 0.212 86 L C 2.945 179.815 176.870 -0.001 0.000 1.103 86 L CA 1.456 56.294 54.840 -0.002 0.000 0.769 86 L CB -1.063 40.995 42.059 -0.001 0.000 0.908 86 L HN 0.415 nan 8.230 nan 0.000 0.438 87 A N -0.719 122.099 122.820 -0.003 0.000 2.076 87 A HA -0.230 4.088 4.320 -0.004 0.000 0.220 87 A C 1.925 179.507 177.584 -0.002 0.000 1.160 87 A CA 1.953 53.988 52.037 -0.003 0.000 0.653 87 A CB -0.293 18.703 19.000 -0.007 0.000 0.801 87 A HN 0.374 nan 8.150 nan 0.000 0.455 88 D N -0.900 119.498 120.400 -0.003 0.000 2.433 88 D HA 0.043 4.681 4.640 -0.004 0.000 0.211 88 D C -0.461 175.838 176.300 -0.002 0.000 1.114 88 D CA -0.132 53.866 54.000 -0.003 0.000 0.837 88 D CB 0.117 40.914 40.800 -0.004 0.000 0.984 88 D HN 0.411 nan 8.370 nan 0.000 0.505 89 D N 0.482 120.881 120.400 -0.001 0.000 2.312 89 D HA 0.167 4.804 4.640 -0.004 0.000 0.252 89 D C 1.147 177.447 176.300 -0.000 0.000 1.150 89 D CA -0.228 53.772 54.000 -0.001 0.000 0.870 89 D CB 1.833 42.632 40.800 -0.001 0.000 1.153 89 D HN -0.032 nan 8.370 nan 0.000 0.457 90 A N 4.029 126.848 122.820 -0.002 0.000 2.024 90 A HA -0.143 4.174 4.320 -0.004 0.000 0.220 90 A C 2.040 179.623 177.584 -0.002 0.000 1.164 90 A CA 1.934 53.970 52.037 -0.001 0.000 0.643 90 A CB -0.314 18.685 19.000 -0.002 0.000 0.806 90 A HN 0.674 nan 8.150 nan 0.000 0.451 91 A N -0.016 122.802 122.820 -0.003 0.000 1.897 91 A HA 0.005 4.323 4.320 -0.004 0.000 0.215 91 A C 2.048 179.631 177.584 -0.002 0.000 1.181 91 A CA 1.395 53.429 52.037 -0.005 0.000 0.620 91 A CB -0.415 18.580 19.000 -0.008 0.000 0.821 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 I N -0.618 119.953 120.570 0.002 0.000 2.142 92 I HA -0.216 3.952 4.170 -0.004 0.000 0.240 92 I C 2.591 178.715 176.117 0.013 0.000 1.078 92 I CA 1.677 62.982 61.300 0.009 0.000 1.343 92 I CB -1.207 36.800 38.000 0.011 0.000 1.046 92 I HN 0.342 nan 8.210 nan 0.000 0.405 93 R N 0.782 121.288 120.500 0.010 0.000 2.132 93 R HA -0.198 4.140 4.340 -0.004 0.000 0.233 93 R C 2.464 178.770 176.300 0.009 0.000 1.125 93 R CA 2.290 58.396 56.100 0.010 0.000 0.914 93 R CB -1.123 29.180 30.300 0.005 0.000 0.845 93 R HN 0.465 nan 8.270 nan 0.000 0.431 94 G N -0.318 108.485 108.800 0.004 0.000 2.606 94 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.221 94 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.221 94 G C 1.467 176.368 174.900 0.003 0.000 1.152 94 G CA 1.405 46.506 45.100 0.002 0.000 0.765 94 G HN 0.557 nan 8.290 nan 0.000 0.595 95 A N 0.559 123.381 122.820 0.003 0.000 1.841 95 A HA 0.006 4.324 4.320 -0.004 0.000 0.216 95 A C 2.512 180.104 177.584 0.013 0.000 1.199 95 A CA 1.647 53.687 52.037 0.004 0.000 0.621 95 A CB -0.693 18.308 19.000 0.003 0.000 0.835 95 A HN 0.373 nan 8.150 nan 0.000 0.445 96 L N -0.900 120.336 121.223 0.021 0.000 2.013 96 L HA -0.212 4.126 4.340 -0.004 0.000 0.212 96 L C 2.604 179.488 176.870 0.023 0.000 1.073 96 L CA 1.396 56.254 54.840 0.029 0.000 0.753 96 L CB -0.379 41.703 42.059 0.038 0.000 0.890 96 L HN 0.417 nan 8.230 nan 0.000 0.432 97 L N -1.810 119.423 121.223 0.016 0.000 2.376 97 L HA -0.076 4.262 4.340 -0.004 0.000 0.219 97 L C 1.120 177.995 176.870 0.009 0.000 1.133 97 L CA 0.581 55.429 54.840 0.012 0.000 0.816 97 L CB 0.245 42.309 42.059 0.009 0.000 0.933 97 L HN 0.137 nan 8.230 nan 0.000 0.449 98 S N -0.342 115.362 115.700 0.008 0.000 2.630 98 S HA 0.228 4.696 4.470 -0.004 0.000 0.173 98 S C -2.601 172.000 174.600 0.002 0.000 1.048 98 S CA -0.913 57.290 58.200 0.004 0.000 1.172 98 S CB 0.425 63.626 63.200 0.002 0.000 1.638 98 S HN -0.071 nan 8.310 nan 0.000 0.429 99 P HA 0.374 nan 4.420 nan 0.000 0.276 99 P C -1.109 176.190 177.300 -0.002 0.000 1.230 99 P CA 0.248 63.349 63.100 0.003 0.000 0.776 99 P CB 0.756 32.462 31.700 0.010 0.000 0.888 100 D N 2.029 122.424 120.400 -0.009 0.000 2.583 100 D HA 0.226 4.863 4.640 -0.004 0.000 0.248 100 D C 0.882 177.169 176.300 -0.022 0.000 1.209 100 D CA -0.852 53.141 54.000 -0.012 0.000 0.848 100 D CB 1.461 42.255 40.800 -0.011 0.000 1.431 100 D HN 0.114 nan 8.370 nan 0.000 0.436 101 R N -0.186 120.300 120.500 -0.022 0.000 2.112 101 R HA -0.113 4.225 4.340 -0.004 0.000 0.242 101 R C -0.789 175.478 176.300 -0.055 0.000 1.137 101 R CA 2.057 58.136 56.100 -0.035 0.000 0.944 101 R CB -1.366 28.919 30.300 -0.025 0.000 0.857 101 R HN 0.380 nan 8.270 nan 0.000 0.435 102 P HA -0.128 nan 4.420 nan 0.000 0.216 102 P C 1.171 178.432 177.300 -0.065 0.000 1.153 102 P CA 1.493 64.561 63.100 -0.054 0.000 0.858 102 P CB 0.014 31.692 31.700 -0.036 0.000 0.789 103 S N -0.734 114.936 115.700 -0.050 0.000 2.353 103 S HA -0.112 4.356 4.470 -0.004 0.000 0.222 103 S C 1.832 176.392 174.600 -0.066 0.000 1.035 103 S CA 1.121 59.293 58.200 -0.047 0.000 1.025 103 S CB -1.122 62.060 63.200 -0.029 0.000 0.902 103 S HN 0.113 nan 8.310 nan 0.000 0.440 104 L N 1.073 122.255 121.223 -0.068 0.000 2.291 104 L HA -0.104 4.234 4.340 -0.004 0.000 0.214 104 L C 1.569 178.345 176.870 -0.157 0.000 1.120 104 L CA 0.931 55.724 54.840 -0.078 0.000 0.799 104 L CB -0.580 41.450 42.059 -0.048 0.000 0.925 104 L HN 0.266 nan 8.230 nan 0.000 0.446 105 D N -0.496 119.779 120.400 -0.208 0.000 2.183 105 D HA -0.065 4.572 4.640 -0.004 0.000 0.205 105 D C 2.152 178.262 176.300 -0.317 0.000 0.962 105 D CA 0.485 54.262 54.000 -0.371 0.000 0.849 105 D CB -0.096 40.489 40.800 -0.358 0.000 0.978 105 D HN 0.126 nan 8.370 nan 0.000 0.488 106 R N 0.636 121.025 120.500 -0.185 0.000 2.133 106 R HA -0.160 4.178 4.340 -0.004 0.000 0.245 106 R C 2.118 178.344 176.300 -0.123 0.000 1.137 106 R CA 1.185 57.209 56.100 -0.127 0.000 0.947 106 R CB -0.488 29.765 30.300 -0.079 0.000 0.865 106 R HN 0.211 nan 8.270 nan 0.000 0.437 107 I N 1.182 121.684 120.570 -0.113 0.000 2.179 107 I HA -0.248 3.920 4.170 -0.004 0.000 0.242 107 I C 1.868 177.921 176.117 -0.106 0.000 1.088 107 I CA 1.375 62.628 61.300 -0.079 0.000 1.357 107 I CB -1.629 36.346 38.000 -0.041 0.000 1.051 107 I HN 0.280 nan 8.210 nan 0.000 0.409 108 N N 0.672 119.235 118.700 -0.228 0.000 2.037 108 N HA -0.239 4.498 4.740 -0.004 0.000 0.196 108 N C 2.039 177.415 175.510 -0.224 0.000 1.034 108 N CA 1.460 54.295 53.050 -0.358 0.000 0.861 108 N CB -0.124 37.743 38.487 -1.034 0.000 1.039 108 N HN 0.316 nan 8.380 nan 0.000 0.427 109 R N 1.184 121.523 120.500 -0.268 0.000 2.081 109 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 109 R C 2.254 178.574 176.300 0.033 0.000 1.131 109 R CA 1.060 57.151 56.100 -0.015 0.000 0.960 109 R CB -0.052 30.213 30.300 -0.058 0.000 0.856 109 R HN 0.193 nan 8.270 nan 0.000 0.436 110 K N 0.857 121.248 120.400 -0.014 0.000 2.026 110 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 110 K C 1.983 178.600 176.600 0.028 0.000 1.048 110 K CA 1.273 57.562 56.287 0.004 0.000 0.929 110 K CB -0.039 32.454 32.500 -0.011 0.000 0.713 110 K HN 0.178 nan 8.250 nan 0.000 0.439 111 L N 0.801 122.048 121.223 0.041 0.000 2.156 111 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 111 L C 2.520 179.441 176.870 0.085 0.000 1.095 111 L CA 1.274 56.152 54.840 0.063 0.000 0.770 111 L CB -0.540 41.568 42.059 0.083 0.000 0.914 111 L HN 0.297 nan 8.230 nan 0.000 0.439 112 E N 1.335 121.620 120.200 0.141 0.000 2.077 112 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 112 E C 2.099 178.740 176.600 0.069 0.000 0.989 112 E CA 1.620 58.099 56.400 0.132 0.000 0.800 112 E CB -0.267 29.562 29.700 0.215 0.000 0.746 112 E HN 0.296 nan 8.360 nan 0.000 0.452 113 A N 1.230 124.089 122.820 0.066 0.000 1.877 113 A HA -0.083 4.235 4.320 -0.004 0.000 0.216 113 A C 2.397 179.992 177.584 0.018 0.000 1.186 113 A CA 1.619 53.678 52.037 0.037 0.000 0.620 113 A CB -0.912 18.108 19.000 0.034 0.000 0.822 113 A HN 0.329 nan 8.150 nan 0.000 0.443 114 L N -0.673 120.561 121.223 0.017 0.000 1.956 114 L HA -0.261 4.077 4.340 -0.004 0.000 0.216 114 L C 3.158 180.024 176.870 -0.006 0.000 1.073 114 L CA 1.432 56.275 54.840 0.004 0.000 0.762 114 L CB -0.840 41.222 42.059 0.005 0.000 0.889 114 L HN 0.440 nan 8.230 nan 0.000 0.433 115 A N -0.374 122.444 122.820 -0.004 0.000 1.903 115 A HA -0.267 4.051 4.320 -0.004 0.000 0.219 115 A C 2.355 179.919 177.584 -0.034 0.000 1.191 115 A CA 2.703 54.726 52.037 -0.023 0.000 0.638 115 A CB -1.165 17.822 19.000 -0.021 0.000 0.823 115 A HN 0.479 nan 8.150 nan 0.000 0.451 116 T N -0.407 114.134 114.554 -0.022 0.000 2.720 116 T HA -0.117 4.231 4.350 -0.004 0.000 0.268 116 T C 2.286 176.969 174.700 -0.028 0.000 1.037 116 T CA 1.751 63.834 62.100 -0.028 0.000 1.144 116 T CB -0.303 68.555 68.868 -0.016 0.000 0.864 116 T HN 0.477 nan 8.240 nan 0.000 0.444 117 S N 0.960 116.648 115.700 -0.020 0.000 2.357 117 S HA 0.088 4.556 4.470 -0.004 0.000 0.221 117 S C 2.437 177.021 174.600 -0.027 0.000 1.031 117 S CA 0.848 59.037 58.200 -0.020 0.000 0.982 117 S CB -0.412 62.781 63.200 -0.012 0.000 0.853 117 S HN 0.560 nan 8.310 nan 0.000 0.458 118 A N 0.516 123.317 122.820 -0.030 0.000 2.216 118 A HA 0.074 4.392 4.320 -0.004 0.000 0.214 118 A C 0.510 178.060 177.584 -0.056 0.000 1.160 118 A CA 0.551 52.564 52.037 -0.039 0.000 0.725 118 A CB -0.470 18.507 19.000 -0.039 0.000 0.784 118 A HN 0.567 nan 8.150 nan 0.000 0.472 119 E N -1.740 118.424 120.200 -0.060 0.000 2.230 119 E HA -0.200 4.147 4.350 -0.004 0.000 0.206 119 E C 0.043 176.580 176.600 -0.106 0.000 1.309 119 E CA 0.130 56.483 56.400 -0.079 0.000 0.697 119 E CB -1.787 27.867 29.700 -0.077 0.000 1.146 119 E HN 0.765 nan 8.360 nan 0.000 0.363 120 A N 0.276 123.036 122.820 -0.100 0.000 2.305 120 A HA 0.729 5.047 4.320 -0.004 0.000 0.322 120 A C 1.225 178.731 177.584 -0.129 0.000 1.187 120 A CA 0.154 52.118 52.037 -0.123 0.000 0.825 120 A CB 1.245 20.189 19.000 -0.093 0.000 1.164 120 A HN 0.433 nan 8.150 nan 0.000 0.498 121 A N 1.989 124.710 122.820 -0.166 0.000 1.972 121 A HA 0.333 4.651 4.320 -0.004 0.000 0.219 121 A C 0.712 178.199 177.584 -0.162 0.000 1.169 121 A CA 1.979 53.918 52.037 -0.164 0.000 0.635 121 A CB -0.423 18.463 19.000 -0.190 0.000 0.810 121 A HN 1.570 nan 8.150 nan 0.000 0.446 122 V N -1.518 118.317 119.914 -0.131 0.000 2.966 122 V HA 0.461 4.579 4.120 -0.004 0.000 0.288 122 V C -1.050 175.082 176.094 0.065 0.000 1.380 122 V CA -0.687 61.554 62.300 -0.100 0.000 0.966 122 V CB 1.494 33.183 31.823 -0.223 0.000 1.115 122 V HN 0.229 nan 8.190 nan 0.000 0.436 123 I N 3.980 124.620 120.570 0.117 0.000 2.689 123 I HA 0.848 5.015 4.170 -0.004 0.000 0.299 123 I C -0.993 175.324 176.117 0.334 0.000 1.059 123 I CA -0.767 60.628 61.300 0.158 0.000 1.055 123 I CB 2.344 40.374 38.000 0.051 0.000 1.243 123 I HN 0.920 nan 8.210 nan 0.000 0.425 124 Y N 3.503 123.844 120.300 0.068 0.000 2.677 124 Y HA 0.712 5.259 4.550 -0.005 0.000 0.334 124 Y C -2.000 173.988 175.900 0.147 0.000 1.196 124 Y CA -1.385 56.793 58.100 0.129 0.000 1.059 124 Y CB 1.230 39.824 38.460 0.224 0.000 1.315 124 Y HN 0.384 nan 8.280 nan 0.000 0.455 125 L N 3.269 124.648 121.223 0.260 0.000 2.349 125 L HA 0.727 5.064 4.340 -0.004 0.000 0.278 125 L C -1.581 175.427 176.870 0.231 0.000 0.996 125 L CA -0.811 54.125 54.840 0.161 0.000 0.825 125 L CB 1.275 43.406 42.059 0.120 0.000 1.243 125 L HN 0.684 nan 8.230 nan 0.000 0.412 126 I N 3.619 124.318 120.570 0.216 0.000 2.404 126 I HA 0.313 4.480 4.170 -0.004 0.000 0.293 126 I C -0.109 176.141 176.117 0.221 0.000 0.992 126 I CA -0.835 60.613 61.300 0.246 0.000 1.149 126 I CB 1.751 39.923 38.000 0.287 0.000 1.315 126 I HN 0.605 nan 8.210 nan 0.000 0.446 127 D N 2.931 123.413 120.400 0.138 0.000 2.406 127 D HA -0.070 4.568 4.640 -0.004 0.000 0.234 127 D C 1.453 177.884 176.300 0.219 0.000 1.196 127 D CA 0.302 54.375 54.000 0.121 0.000 0.881 127 D CB 0.792 41.622 40.800 0.049 0.000 1.205 127 D HN 0.467 nan 8.370 nan 0.000 0.453 128 R N 0.926 121.535 120.500 0.183 0.000 2.204 128 R HA -0.203 4.135 4.340 -0.004 0.000 0.253 128 R C 1.104 177.556 176.300 0.254 0.000 1.172 128 R CA 2.155 58.376 56.100 0.202 0.000 0.994 128 R CB -0.209 30.150 30.300 0.098 0.000 0.874 128 R HN 0.271 nan 8.270 nan 0.000 0.462 129 S N -2.304 113.469 115.700 0.121 0.000 2.741 129 S HA 0.356 4.824 4.470 -0.004 0.000 0.247 129 S C 0.900 175.414 174.600 -0.144 0.000 1.050 129 S CA 0.033 58.249 58.200 0.027 0.000 1.025 129 S CB 0.649 63.854 63.200 0.009 0.000 0.897 129 S HN 0.660 nan 8.310 nan 0.000 0.508 130 G N 0.499 109.065 108.800 -0.390 0.000 2.258 130 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.233 130 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.233 130 G C 0.030 174.696 174.900 -0.390 0.000 1.006 130 G CA -0.054 44.577 45.100 -0.781 0.000 0.620 130 G HN 0.939 nan 8.290 nan 0.000 0.511 131 V N 2.185 121.991 119.914 -0.180 0.000 2.530 131 V HA 0.624 4.742 4.120 -0.004 0.000 0.282 131 V C 1.135 177.259 176.094 0.051 0.000 1.048 131 V CA -0.182 62.072 62.300 -0.076 0.000 0.997 131 V CB 1.179 32.974 31.823 -0.047 0.000 0.987 131 V HN 1.249 nan 8.190 nan 0.000 0.477 132 A N 4.567 127.478 122.820 0.151 0.000 2.491 132 A HA 0.374 4.692 4.320 -0.004 0.000 0.261 132 A C 1.010 178.713 177.584 0.198 0.000 1.101 132 A CA 0.273 52.495 52.037 0.310 0.000 0.772 132 A CB 0.321 19.613 19.000 0.486 0.000 1.043 132 A HN 1.355 nan 8.150 nan 0.000 0.501 133 V N -0.023 119.999 119.914 0.179 0.000 3.307 133 V HA 0.571 4.688 4.120 -0.004 0.000 0.253 133 V C 0.803 176.971 176.094 0.123 0.000 1.149 133 V CA 0.895 63.268 62.300 0.121 0.000 1.112 133 V CB -1.161 30.712 31.823 0.083 0.000 0.777 133 V HN 1.447 nan 8.190 nan 0.000 0.464 134 A N -0.517 122.403 122.820 0.166 0.000 2.587 134 A HA 0.988 5.306 4.320 -0.004 0.000 0.293 134 A C -0.722 177.004 177.584 0.236 0.000 1.087 134 A CA -0.103 52.021 52.037 0.146 0.000 0.692 134 A CB 1.733 20.776 19.000 0.072 0.000 1.291 134 A HN 1.663 nan 8.150 nan 0.000 0.407 135 A N -0.180 122.778 122.820 0.230 0.000 2.594 135 A HA 0.645 4.963 4.320 -0.004 0.000 0.296 135 A C 0.728 178.457 177.584 0.242 0.000 1.061 135 A CA 0.335 52.524 52.037 0.253 0.000 0.689 135 A CB 0.466 19.591 19.000 0.209 0.000 1.280 135 A HN 2.136 nan 8.150 nan 0.000 0.406 136 S N 1.151 116.944 115.700 0.156 0.000 2.399 136 S HA -0.177 4.291 4.470 -0.004 0.000 0.231 136 S C 0.935 175.581 174.600 0.077 0.000 1.022 136 S CA 1.741 60.022 58.200 0.136 0.000 0.983 136 S CB -0.532 62.693 63.200 0.041 0.000 0.803 136 S HN 1.104 nan 8.310 nan 0.000 0.480 137 N N 1.871 120.532 118.700 -0.066 0.000 2.322 137 N HA 0.004 4.742 4.740 -0.004 0.000 0.216 137 N C 1.242 176.665 175.510 -0.145 0.000 1.144 137 N CA 0.140 53.080 53.050 -0.183 0.000 0.830 137 N CB -1.069 37.225 38.487 -0.322 0.000 1.034 137 N HN 0.834 nan 8.380 nan 0.000 0.484 138 W N 0.428 121.696 121.300 -0.055 0.000 2.308 138 W HA -0.219 4.438 4.660 -0.005 0.000 0.301 138 W C 0.949 177.460 176.519 -0.014 0.000 1.220 138 W CA 0.948 58.284 57.345 -0.014 0.000 1.240 138 W CB -0.842 28.622 29.460 0.006 0.000 1.142 138 W HN 0.303 nan 8.180 nan 0.000 0.521 139 Q N 0.506 119.578 119.800 -1.213 0.000 2.398 139 Q HA -0.016 4.321 4.340 -0.004 0.000 0.204 139 Q C 0.713 176.413 176.000 -0.501 0.000 0.932 139 Q CA 0.332 55.459 55.803 -1.127 0.000 0.916 139 Q CB 0.196 27.993 28.738 -1.568 0.000 1.024 139 Q HN 0.089 nan 8.270 nan 0.000 0.504 140 E N 0.608 120.580 120.200 -0.381 0.000 2.366 140 E HA 0.016 4.364 4.350 -0.004 0.000 0.266 140 E C -1.906 174.614 176.600 -0.133 0.000 1.051 140 E CA -1.657 54.609 56.400 -0.223 0.000 0.884 140 E CB 0.905 30.484 29.700 -0.202 0.000 1.006 140 E HN 0.106 nan 8.360 nan 0.000 0.417 141 P HA -0.076 nan 4.420 nan 0.000 0.228 141 P C 0.761 178.057 177.300 -0.006 0.000 1.151 141 P CA 1.124 64.200 63.100 -0.041 0.000 0.770 141 P CB 0.082 31.762 31.700 -0.033 0.000 0.786 142 T N -4.762 109.785 114.554 -0.012 0.000 3.223 142 T HA 0.169 4.517 4.350 -0.004 0.000 0.259 142 T C 0.611 175.368 174.700 0.094 0.000 1.015 142 T CA -0.447 61.684 62.100 0.051 0.000 0.908 142 T CB -0.863 68.032 68.868 0.045 0.000 1.054 142 T HN -0.036 nan 8.240 nan 0.000 0.567 143 S N 1.275 117.004 115.700 0.049 0.000 2.626 143 S HA 0.038 4.506 4.470 -0.004 0.000 0.303 143 S C 0.688 175.446 174.600 0.263 0.000 1.256 143 S CA -0.573 57.672 58.200 0.075 0.000 1.069 143 S CB -0.485 62.769 63.200 0.089 0.000 0.807 143 S HN 0.342 nan 8.310 nan 0.000 0.500 144 F N 4.084 124.041 119.950 0.012 0.000 2.722 144 F HA 0.095 4.620 4.527 -0.002 0.000 0.298 144 F C 1.140 176.997 175.800 0.095 0.000 1.175 144 F CA -0.415 57.607 58.000 0.037 0.000 1.462 144 F CB -1.177 37.764 39.000 -0.098 0.000 1.111 144 F HN 0.279 nan 8.300 nan 0.000 0.592 145 V N 0.659 120.736 119.914 0.272 0.000 2.446 145 V HA 0.373 4.491 4.120 -0.004 0.000 0.276 145 V C 1.120 177.291 176.094 0.129 0.000 1.030 145 V CA 1.059 63.484 62.300 0.209 0.000 1.033 145 V CB 0.281 32.221 31.823 0.196 0.000 0.993 145 V HN 0.614 nan 8.190 nan 0.000 0.477 146 G N 4.445 113.299 108.800 0.089 0.000 2.231 146 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.206 146 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.206 146 G C 0.220 175.082 174.900 -0.064 0.000 0.996 146 G CA -0.314 44.798 45.100 0.019 0.000 0.645 146 G HN 0.584 nan 8.290 nan 0.000 0.498 147 N N 1.486 120.112 118.700 -0.124 0.000 2.479 147 N HA 0.428 5.166 4.740 -0.004 0.000 0.257 147 N C -0.618 174.572 175.510 -0.534 0.000 1.232 147 N CA 0.220 53.030 53.050 -0.400 0.000 0.920 147 N CB 1.091 39.159 38.487 -0.698 0.000 1.105 147 N HN 0.416 nan 8.380 nan 0.000 0.444 148 D N 0.629 120.692 120.400 -0.563 0.000 2.280 148 D HA 0.183 4.821 4.640 -0.004 0.000 0.236 148 D C -0.946 175.028 176.300 -0.544 0.000 1.082 148 D CA -0.268 53.482 54.000 -0.416 0.000 0.834 148 D CB 0.256 40.925 40.800 -0.218 0.000 1.100 148 D HN 0.358 nan 8.370 nan 0.000 0.486 149 Y N 2.140 122.304 120.300 -0.226 0.000 2.715 149 Y HA 0.387 4.935 4.550 -0.004 0.000 0.255 149 Y C 1.584 177.221 175.900 -0.438 0.000 1.139 149 Y CA -0.464 57.479 58.100 -0.262 0.000 1.151 149 Y CB 0.410 38.750 38.460 -0.200 0.000 1.201 149 Y HN 0.564 nan 8.280 nan 0.000 0.556 150 A N -0.735 121.900 122.820 -0.308 0.000 2.178 150 A HA -0.051 4.266 4.320 -0.004 0.000 0.218 150 A C 0.931 178.233 177.584 -0.469 0.000 1.157 150 A CA 1.430 53.147 52.037 -0.534 0.000 0.689 150 A CB -0.685 18.057 19.000 -0.430 0.000 0.787 150 A HN 0.437 nan 8.150 nan 0.000 0.465 151 F N -0.589 119.345 119.950 -0.026 0.000 2.735 151 F HA 0.268 4.793 4.527 -0.004 0.000 0.308 151 F C 0.600 176.364 175.800 -0.060 0.000 1.112 151 F CA -0.639 57.359 58.000 -0.003 0.000 1.235 151 F CB 0.508 39.498 39.000 -0.018 0.000 1.027 151 F HN -0.103 nan 8.300 nan 0.000 0.528 152 R N 1.185 121.664 120.500 -0.036 0.000 2.438 152 R HA 0.072 4.409 4.340 -0.004 0.000 0.287 152 R C 0.663 176.764 176.300 -0.331 0.000 1.077 152 R CA -0.063 55.868 56.100 -0.281 0.000 1.034 152 R CB 0.585 30.415 30.300 -0.784 0.000 0.993 152 R HN 0.160 nan 8.270 nan 0.000 0.459 153 D N 2.410 122.594 120.400 -0.359 0.000 2.126 153 D HA -0.249 4.389 4.640 -0.004 0.000 0.190 153 D C 1.828 177.885 176.300 -0.406 0.000 1.001 153 D CA 2.068 55.790 54.000 -0.463 0.000 0.841 153 D CB -0.316 39.961 40.800 -0.872 0.000 0.949 153 D HN 0.705 nan 8.370 nan 0.000 0.446 154 Y N -0.343 119.766 120.300 -0.318 0.000 2.193 154 Y HA -0.220 4.329 4.550 -0.002 0.000 0.285 154 Y C 2.317 178.222 175.900 0.007 0.000 1.166 154 Y CA 0.850 58.920 58.100 -0.050 0.000 1.181 154 Y CB -1.174 37.353 38.460 0.112 0.000 0.976 154 Y HN -0.042 nan 8.280 nan 0.000 0.520 155 F N 1.924 121.660 119.950 -0.357 0.000 2.039 155 F HA -0.093 4.431 4.527 -0.004 0.000 0.294 155 F C 2.486 178.202 175.800 -0.141 0.000 1.130 155 F CA 1.661 59.546 58.000 -0.190 0.000 1.189 155 F CB -0.442 38.411 39.000 -0.245 0.000 0.983 155 F HN -0.140 nan 8.300 nan 0.000 0.471 156 R N 0.366 120.742 120.500 -0.207 0.000 2.081 156 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 156 R C 2.332 178.484 176.300 -0.245 0.000 1.131 156 R CA 1.649 57.583 56.100 -0.276 0.000 0.960 156 R CB -1.035 29.198 30.300 -0.112 0.000 0.856 156 R HN 0.396 nan 8.270 nan 0.000 0.436 157 L N 0.415 121.537 121.223 -0.168 0.000 2.093 157 L HA -0.114 4.223 4.340 -0.004 0.000 0.208 157 L C 2.765 179.567 176.870 -0.114 0.000 1.085 157 L CA 1.011 55.786 54.840 -0.109 0.000 0.755 157 L CB -0.710 41.313 42.059 -0.061 0.000 0.904 157 L HN 0.179 nan 8.230 nan 0.000 0.435 158 A N -0.053 122.686 122.820 -0.135 0.000 1.884 158 A HA -0.229 4.089 4.320 -0.004 0.000 0.219 158 A C 2.355 179.825 177.584 -0.190 0.000 1.197 158 A CA 2.395 54.349 52.037 -0.139 0.000 0.637 158 A CB -0.998 17.906 19.000 -0.160 0.000 0.827 158 A HN 0.205 nan 8.150 nan 0.000 0.450 159 V N -0.510 119.216 119.914 -0.314 0.000 2.307 159 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 159 V C 2.680 178.664 176.094 -0.183 0.000 1.045 159 V CA 2.241 64.355 62.300 -0.310 0.000 1.024 159 V CB -0.694 30.836 31.823 -0.489 0.000 0.651 159 V HN 0.645 nan 8.190 nan 0.000 0.449 160 R N -0.121 120.284 120.500 -0.160 0.000 2.062 160 R HA -0.136 4.202 4.340 -0.004 0.000 0.231 160 R C 1.776 178.031 176.300 -0.074 0.000 1.136 160 R CA 1.956 57.996 56.100 -0.100 0.000 0.948 160 R CB -0.142 30.109 30.300 -0.082 0.000 0.845 160 R HN 0.480 nan 8.270 nan 0.000 0.430 161 D N -2.190 118.168 120.400 -0.069 0.000 2.366 161 D HA 0.153 4.791 4.640 -0.004 0.000 0.205 161 D C 1.067 177.343 176.300 -0.040 0.000 1.022 161 D CA 1.036 55.010 54.000 -0.044 0.000 0.868 161 D CB 1.132 41.915 40.800 -0.028 0.000 0.953 161 D HN 0.546 nan 8.370 nan 0.000 0.514 162 G N 0.694 109.462 108.800 -0.054 0.000 2.284 162 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.216 162 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.216 162 G C 0.210 175.088 174.900 -0.037 0.000 1.009 162 G CA 0.230 45.303 45.100 -0.045 0.000 0.625 162 G HN 0.360 nan 8.290 nan 0.000 0.501 163 M N -1.722 117.862 119.600 -0.027 0.000 2.523 163 M HA 0.750 5.228 4.480 -0.004 0.000 0.287 163 M C -0.903 175.407 176.300 0.017 0.000 1.160 163 M CA -0.335 54.962 55.300 -0.004 0.000 0.902 163 M CB 1.671 34.270 32.600 -0.001 0.000 1.752 163 M HN 1.694 nan 8.290 nan 0.000 0.504 164 A N 1.054 123.905 122.820 0.052 0.000 2.594 164 A HA 0.864 5.182 4.320 -0.004 0.000 0.295 164 A C -1.770 175.906 177.584 0.154 0.000 1.071 164 A CA -0.637 51.458 52.037 0.097 0.000 0.685 164 A CB 2.159 21.221 19.000 0.104 0.000 1.285 164 A HN 0.877 nan 8.150 nan 0.000 0.405 165 E N 0.848 121.166 120.200 0.196 0.000 2.279 165 E HA 0.397 4.745 4.350 -0.004 0.000 0.252 165 E C -1.805 175.038 176.600 0.404 0.000 0.894 165 E CA -0.359 56.196 56.400 0.258 0.000 0.785 165 E CB 1.659 31.454 29.700 0.158 0.000 1.237 165 E HN 0.641 nan 8.360 nan 0.000 0.418 166 H N 2.722 122.004 119.070 0.354 0.000 2.658 166 H HA 0.335 4.888 4.556 -0.004 0.000 0.337 166 H C -1.927 173.702 175.328 0.501 0.000 1.009 166 H CA -0.787 55.495 56.048 0.391 0.000 1.231 166 H CB 0.600 30.574 29.762 0.353 0.000 1.508 166 H HN 0.406 nan 8.280 nan 0.000 0.517 167 F N 4.786 124.743 119.950 0.011 0.000 2.405 167 F HA 0.671 5.196 4.527 -0.004 0.000 0.355 167 F C -0.585 175.171 175.800 -0.075 0.000 1.121 167 F CA 0.140 58.209 58.000 0.115 0.000 1.112 167 F CB 0.261 39.379 39.000 0.196 0.000 1.126 167 F HN 0.747 nan 8.300 nan 0.000 0.481 168 A N 5.571 128.334 122.820 -0.095 0.000 2.583 168 A HA 0.728 5.045 4.320 -0.004 0.000 0.289 168 A C -1.668 175.971 177.584 0.092 0.000 1.151 168 A CA -0.938 51.109 52.037 0.015 0.000 0.695 168 A CB 1.438 20.377 19.000 -0.101 0.000 1.290 168 A HN 0.687 nan 8.150 nan 0.000 0.419 169 M N 1.292 120.954 119.600 0.103 0.000 2.209 169 M HA 0.541 5.018 4.480 -0.004 0.000 0.355 169 M C 0.663 177.042 176.300 0.132 0.000 1.171 169 M CA 0.052 55.396 55.300 0.074 0.000 1.069 169 M CB 1.137 33.714 32.600 -0.038 0.000 1.622 169 M HN 1.030 nan 8.290 nan 0.000 0.459 170 G N 3.169 112.064 108.800 0.157 0.000 2.353 170 G HA2 0.125 4.083 3.960 -0.004 0.000 0.239 170 G HA3 0.125 4.083 3.960 -0.004 0.000 0.239 170 G C 0.552 175.528 174.900 0.127 0.000 1.295 170 G CA -0.218 44.999 45.100 0.195 0.000 0.884 170 G HN 0.891 nan 8.290 nan 0.000 0.537 171 T N 1.812 116.430 114.554 0.106 0.000 2.708 171 T HA -0.147 4.201 4.350 -0.004 0.000 0.266 171 T C 2.399 177.144 174.700 0.075 0.000 1.037 171 T CA 1.587 63.736 62.100 0.080 0.000 1.146 171 T CB -0.058 68.844 68.868 0.057 0.000 0.865 171 T HN 0.217 nan 8.240 nan 0.000 0.435 172 V N 0.931 120.890 119.914 0.074 0.000 3.085 172 V HA 0.035 4.153 4.120 -0.004 0.000 0.245 172 V C 2.601 178.745 176.094 0.083 0.000 1.114 172 V CA 1.175 63.520 62.300 0.074 0.000 1.108 172 V CB 0.160 32.026 31.823 0.072 0.000 0.798 172 V HN 0.578 nan 8.190 nan 0.000 0.471 173 S N -0.477 115.284 115.700 0.102 0.000 2.395 173 S HA -0.145 4.323 4.470 -0.004 0.000 0.225 173 S C 1.332 175.967 174.600 0.058 0.000 1.027 173 S CA 0.985 59.236 58.200 0.086 0.000 0.965 173 S CB -0.307 62.958 63.200 0.109 0.000 0.812 173 S HN 0.581 nan 8.310 nan 0.000 0.482 174 N N 0.646 119.381 118.700 0.059 0.000 2.909 174 N HA -0.136 4.602 4.740 -0.004 0.000 0.242 174 N C -0.917 174.583 175.510 -0.017 0.000 0.975 174 N CA 0.722 53.786 53.050 0.023 0.000 0.921 174 N CB -0.895 37.612 38.487 0.034 0.000 1.112 174 N HN 0.628 nan 8.380 nan 0.000 0.581 175 R N 1.282 121.786 120.500 0.006 0.000 2.297 175 R HA 0.363 4.701 4.340 -0.004 0.000 0.308 175 R C -2.161 174.129 176.300 -0.017 0.000 1.029 175 R CA -1.276 54.816 56.100 -0.014 0.000 0.929 175 R CB 0.823 31.113 30.300 -0.018 0.000 1.046 175 R HN 0.044 nan 8.270 nan 0.000 0.461 176 P HA 0.175 nan 4.420 nan 0.000 0.272 176 P C -0.351 176.819 177.300 -0.218 0.000 1.223 176 P CA -0.145 62.929 63.100 -0.043 0.000 0.784 176 P CB 1.253 33.051 31.700 0.162 0.000 0.923 177 G N 0.864 109.307 108.800 -0.596 0.000 2.523 177 G HA2 0.417 4.375 3.960 -0.004 0.000 0.291 177 G HA3 0.417 4.375 3.960 -0.004 0.000 0.291 177 G C -2.183 172.306 174.900 -0.684 0.000 1.450 177 G CA -0.621 44.144 45.100 -0.559 0.000 0.790 177 G HN 0.525 nan 8.290 nan 0.000 0.496 178 L N 0.955 122.084 121.223 -0.156 0.000 2.257 178 L HA 0.643 4.980 4.340 -0.004 0.000 0.290 178 L C -1.069 175.761 176.870 -0.067 0.000 1.044 178 L CA -1.034 53.915 54.840 0.181 0.000 0.810 178 L CB 0.035 42.481 42.059 0.646 0.000 1.193 178 L HN 0.460 nan 8.230 nan 0.000 0.425 179 Y N 5.980 126.284 120.300 0.007 0.000 2.350 179 Y HA 0.446 4.995 4.550 -0.002 0.000 0.340 179 Y C 0.171 176.081 175.900 0.017 0.000 1.006 179 Y CA -0.192 57.848 58.100 -0.101 0.000 1.166 179 Y CB 0.787 39.067 38.460 -0.300 0.000 1.168 179 Y HN 0.424 nan 8.280 nan 0.000 0.502 180 I N 4.350 124.953 120.570 0.055 0.000 2.355 180 I HA 0.375 4.543 4.170 -0.004 0.000 0.288 180 I C -0.487 175.647 176.117 0.028 0.000 0.999 180 I CA -0.319 61.018 61.300 0.063 0.000 1.163 180 I CB 1.106 39.118 38.000 0.020 0.000 1.316 180 I HN 0.592 nan 8.210 nan 0.000 0.454 181 S N 6.240 121.979 115.700 0.065 0.000 2.595 181 S HA 0.824 5.292 4.470 -0.004 0.000 0.281 181 S C -0.711 173.905 174.600 0.028 0.000 1.117 181 S CA -1.003 57.224 58.200 0.045 0.000 0.873 181 S CB 2.805 66.079 63.200 0.122 0.000 1.108 181 S HN 0.631 nan 8.310 nan 0.000 0.477 182 R N -0.059 120.445 120.500 0.007 0.000 2.566 182 R HA 0.420 4.758 4.340 -0.004 0.000 0.271 182 R C -0.993 175.295 176.300 -0.020 0.000 1.071 182 R CA -0.634 55.461 56.100 -0.009 0.000 0.915 182 R CB 1.999 32.294 30.300 -0.009 0.000 1.228 182 R HN 0.806 nan 8.270 nan 0.000 0.449 183 R N 2.098 122.574 120.500 -0.040 0.000 2.538 183 R HA 0.090 4.428 4.340 -0.004 0.000 0.282 183 R C -0.721 175.565 176.300 -0.024 0.000 1.009 183 R CA 0.138 56.207 56.100 -0.051 0.000 1.063 183 R CB 0.541 30.800 30.300 -0.069 0.000 0.945 183 R HN 0.265 nan 8.270 nan 0.000 0.414 184 V N 5.365 125.273 119.914 -0.010 0.000 2.406 184 V HA 0.102 4.220 4.120 -0.004 0.000 0.272 184 V C -0.136 175.955 176.094 -0.006 0.000 1.043 184 V CA -0.258 62.041 62.300 -0.001 0.000 0.915 184 V CB 1.360 33.193 31.823 0.016 0.000 0.988 184 V HN 0.773 nan 8.190 nan 0.000 0.466 185 D N 4.087 124.482 120.400 -0.009 0.000 2.232 185 D HA 0.498 5.136 4.640 -0.004 0.000 0.242 185 D C 0.370 176.667 176.300 -0.004 0.000 1.093 185 D CA 0.207 54.201 54.000 -0.010 0.000 0.845 185 D CB 2.415 43.207 40.800 -0.014 0.000 1.124 185 D HN 0.656 nan 8.370 nan 0.000 0.467 186 G N 1.588 110.387 108.800 -0.003 0.000 2.642 186 G HA2 0.357 4.315 3.960 -0.004 0.000 0.291 186 G HA3 0.357 4.315 3.960 -0.004 0.000 0.291 186 G C -1.503 173.395 174.900 -0.003 0.000 1.345 186 G CA -0.753 44.347 45.100 -0.000 0.000 1.043 186 G HN 0.237 nan 8.290 nan 0.000 0.528 187 P HA 0.033 nan 4.420 nan 0.000 0.233 187 P C 1.592 178.891 177.300 -0.002 0.000 1.167 187 P CA 1.133 64.232 63.100 -0.002 0.000 0.770 187 P CB 0.109 31.809 31.700 -0.001 0.000 0.837 188 G N -0.230 108.569 108.800 -0.001 0.000 2.394 188 G HA2 0.313 4.271 3.960 -0.004 0.000 0.214 188 G HA3 0.313 4.271 3.960 -0.004 0.000 0.214 188 G C 0.767 175.664 174.900 -0.005 0.000 1.176 188 G CA 0.781 45.881 45.100 -0.001 0.000 0.786 188 G HN 0.668 nan 8.290 nan 0.000 0.533 189 G N -1.131 107.664 108.800 -0.007 0.000 2.331 189 G HA2 0.215 4.173 3.960 -0.004 0.000 0.402 189 G HA3 0.215 4.173 3.960 -0.004 0.000 0.402 189 G C -3.167 171.725 174.900 -0.014 0.000 1.275 189 G CA -0.612 44.481 45.100 -0.013 0.000 1.003 189 G HN 0.222 nan 8.290 nan 0.000 0.500 190 P HA 0.406 nan 4.420 nan 0.000 0.266 190 P C 0.680 177.978 177.300 -0.002 0.000 1.195 190 P CA 0.055 63.138 63.100 -0.028 0.000 0.768 190 P CB 0.446 32.110 31.700 -0.060 0.000 0.838 191 L N 0.940 122.170 121.223 0.011 0.000 2.717 191 L HA 0.456 4.793 4.340 -0.004 0.000 0.239 191 L C 1.121 178.033 176.870 0.071 0.000 1.086 191 L CA 0.276 55.137 54.840 0.034 0.000 0.897 191 L CB 0.235 42.311 42.059 0.027 0.000 1.214 191 L HN 0.616 nan 8.230 nan 0.000 0.508 192 G N -0.612 108.235 108.800 0.078 0.000 2.320 192 G HA2 0.435 4.393 3.960 -0.004 0.000 0.296 192 G HA3 0.435 4.393 3.960 -0.004 0.000 0.296 192 G C -2.073 172.897 174.900 0.116 0.000 1.306 192 G CA -0.455 44.737 45.100 0.153 0.000 0.836 192 G HN -0.308 nan 8.290 nan 0.000 0.517 193 V N 0.077 120.107 119.914 0.193 0.000 2.841 193 V HA 0.696 4.814 4.120 -0.004 0.000 0.310 193 V C -1.074 175.081 176.094 0.101 0.000 1.090 193 V CA -0.669 61.704 62.300 0.123 0.000 0.930 193 V CB 1.900 33.823 31.823 0.167 0.000 1.014 193 V HN 0.964 nan 8.190 nan 0.000 0.425 194 I N 4.446 125.034 120.570 0.029 0.000 2.406 194 I HA 0.757 4.925 4.170 -0.004 0.000 0.290 194 I C -0.816 175.249 176.117 -0.087 0.000 0.999 194 I CA -0.075 61.211 61.300 -0.023 0.000 1.124 194 I CB 1.591 39.586 38.000 -0.008 0.000 1.289 194 I HN 0.367 nan 8.210 nan 0.000 0.441 195 V N 6.836 126.604 119.914 -0.243 0.000 2.735 195 V HA 0.905 5.022 4.120 -0.004 0.000 0.310 195 V C -0.270 175.635 176.094 -0.315 0.000 1.061 195 V CA -0.611 61.486 62.300 -0.338 0.000 0.913 195 V CB 1.531 32.911 31.823 -0.739 0.000 1.005 195 V HN 0.899 nan 8.190 nan 0.000 0.428 196 A N 3.579 126.289 122.820 -0.183 0.000 2.335 196 A HA 0.729 5.046 4.320 -0.004 0.000 0.304 196 A C -0.609 176.872 177.584 -0.173 0.000 1.118 196 A CA -0.667 51.296 52.037 -0.124 0.000 0.757 196 A CB 1.300 20.249 19.000 -0.085 0.000 1.188 196 A HN 0.671 nan 8.150 nan 0.000 0.460 197 K N 2.879 123.159 120.400 -0.200 0.000 2.240 197 K HA 0.517 4.835 4.320 -0.004 0.000 0.271 197 K C -1.754 174.638 176.600 -0.347 0.000 1.018 197 K CA -0.596 55.435 56.287 -0.426 0.000 0.874 197 K CB 1.132 33.266 32.500 -0.610 0.000 1.098 197 K HN 0.616 nan 8.250 nan 0.000 0.458 198 L N 4.280 125.273 121.223 -0.384 0.000 2.313 198 L HA 0.375 4.712 4.340 -0.004 0.000 0.283 198 L C -0.655 175.843 176.870 -0.619 0.000 1.013 198 L CA 0.053 54.627 54.840 -0.442 0.000 0.816 198 L CB 1.340 43.152 42.059 -0.411 0.000 1.236 198 L HN 0.645 nan 8.230 nan 0.000 0.419 199 E N 3.781 123.634 120.200 -0.578 0.000 2.243 199 E HA 0.355 4.703 4.350 -0.004 0.000 0.260 199 E C -0.927 175.277 176.600 -0.660 0.000 0.985 199 E CA -0.386 55.723 56.400 -0.484 0.000 0.858 199 E CB 1.397 30.944 29.700 -0.256 0.000 1.210 199 E HN 0.560 nan 8.360 nan 0.000 0.411 200 F N 0.432 120.333 119.950 -0.082 0.000 2.814 200 F HA 0.177 4.703 4.527 -0.003 0.000 0.326 200 F C 0.491 176.198 175.800 -0.155 0.000 1.159 200 F CA -0.226 57.705 58.000 -0.115 0.000 1.234 200 F CB 0.484 39.424 39.000 -0.099 0.000 1.016 200 F HN 0.303 nan 8.300 nan 0.000 0.510 201 D N 0.441 120.823 120.400 -0.031 0.000 2.084 201 D HA -0.113 4.525 4.640 -0.004 0.000 0.196 201 D C 2.534 178.788 176.300 -0.076 0.000 0.985 201 D CA 1.664 55.634 54.000 -0.050 0.000 0.826 201 D CB -0.589 40.180 40.800 -0.052 0.000 0.978 201 D HN 0.316 nan 8.370 nan 0.000 0.456 202 G N 0.817 109.565 108.800 -0.087 0.000 2.513 202 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.219 202 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.219 202 G C 1.759 176.587 174.900 -0.121 0.000 1.160 202 G CA 1.527 46.575 45.100 -0.087 0.000 0.767 202 G HN 0.368 nan 8.290 nan 0.000 0.571 203 V N -0.399 119.410 119.914 -0.176 0.000 2.719 203 V HA 0.054 4.172 4.120 -0.004 0.000 0.252 203 V C 2.241 177.958 176.094 -0.627 0.000 1.065 203 V CA 2.367 64.444 62.300 -0.371 0.000 1.086 203 V CB -0.295 31.296 31.823 -0.388 0.000 0.700 203 V HN 0.513 nan 8.190 nan 0.000 0.467 204 E N 0.929 120.888 120.200 -0.401 0.000 2.150 204 E HA -0.035 4.313 4.350 -0.004 0.000 0.193 204 E C 2.363 178.910 176.600 -0.088 0.000 0.985 204 E CA 1.237 57.474 56.400 -0.271 0.000 0.814 204 E CB -0.341 29.276 29.700 -0.138 0.000 0.752 204 E HN 0.752 nan 8.360 nan 0.000 0.466 205 A N 1.720 124.491 122.820 -0.082 0.000 1.898 205 A HA -0.199 4.119 4.320 -0.004 0.000 0.216 205 A C 1.730 179.326 177.584 0.020 0.000 1.181 205 A CA 1.477 53.501 52.037 -0.021 0.000 0.620 205 A CB -0.259 18.724 19.000 -0.028 0.000 0.819 205 A HN 0.098 nan 8.150 nan 0.000 0.442 206 D N -1.238 119.166 120.400 0.006 0.000 2.178 206 D HA -0.157 4.481 4.640 -0.004 0.000 0.201 206 D C 1.596 178.042 176.300 0.244 0.000 0.980 206 D CA 0.934 54.990 54.000 0.093 0.000 0.842 206 D CB -0.217 40.639 40.800 0.093 0.000 0.948 206 D HN 0.665 nan 8.370 nan 0.000 0.472 207 W N 1.398 122.694 121.300 -0.007 0.000 2.409 207 W HA -0.057 4.601 4.660 -0.003 0.000 0.299 207 W C 2.582 179.080 176.519 -0.036 0.000 1.203 207 W CA 0.186 57.518 57.345 -0.022 0.000 1.298 207 W CB -1.180 28.264 29.460 -0.028 0.000 1.127 207 W HN 0.049 nan 8.180 nan 0.000 0.528 208 Q N 1.004 120.924 119.800 0.199 0.000 2.135 208 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 208 Q C 2.005 178.039 176.000 0.056 0.000 0.981 208 Q CA 2.729 58.581 55.803 0.081 0.000 0.856 208 Q CB -0.771 27.991 28.738 0.040 0.000 0.902 208 Q HN 0.086 nan 8.270 nan 0.000 0.425 209 A N 0.007 122.868 122.820 0.068 0.000 2.168 209 A HA -0.035 4.283 4.320 -0.004 0.000 0.215 209 A C 2.162 179.772 177.584 0.044 0.000 1.152 209 A CA 1.190 53.255 52.037 0.047 0.000 0.716 209 A CB -0.752 18.275 19.000 0.044 0.000 0.794 209 A HN 0.587 nan 8.150 nan 0.000 0.465 210 S N -0.922 114.811 115.700 0.055 0.000 2.453 210 S HA 0.254 4.721 4.470 -0.004 0.000 0.231 210 S C 1.551 176.157 174.600 0.010 0.000 1.005 210 S CA 1.283 59.500 58.200 0.028 0.000 0.949 210 S CB -0.674 62.535 63.200 0.014 0.000 0.774 210 S HN 1.918 nan 8.310 nan 0.000 0.510 211 G N 1.014 109.821 108.800 0.013 0.000 2.176 211 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.252 211 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.252 211 G C -0.174 174.732 174.900 0.010 0.000 1.024 211 G CA 0.406 45.514 45.100 0.013 0.000 0.755 211 G HN 0.628 nan 8.290 nan 0.000 0.507 212 K N 0.569 120.956 120.400 -0.021 0.000 2.664 212 K HA 0.346 4.664 4.320 -0.004 0.000 0.234 212 K C -2.881 173.654 176.600 -0.109 0.000 0.980 212 K CA -1.879 54.377 56.287 -0.052 0.000 0.996 212 K CB 2.649 35.105 32.500 -0.074 0.000 1.190 212 K HN 0.034 nan 8.250 nan 0.000 0.479 213 P HA 0.087 nan 4.420 nan 0.000 0.269 213 P C -1.051 176.147 177.300 -0.170 0.000 1.209 213 P CA -0.160 62.850 63.100 -0.151 0.000 0.776 213 P CB 1.028 32.567 31.700 -0.269 0.000 0.876 214 A N 2.389 125.130 122.820 -0.130 0.000 2.566 214 A HA 0.857 5.175 4.320 -0.004 0.000 0.292 214 A C -1.708 175.898 177.584 0.036 0.000 1.112 214 A CA -0.490 51.385 52.037 -0.270 0.000 0.707 214 A CB 1.183 19.748 19.000 -0.724 0.000 1.302 214 A HN 0.610 nan 8.150 nan 0.000 0.409 215 Y N -2.604 117.660 120.300 -0.061 0.000 2.689 215 Y HA 0.756 5.304 4.550 -0.004 0.000 0.333 215 Y C -1.464 174.443 175.900 0.011 0.000 1.208 215 Y CA -1.483 56.661 58.100 0.073 0.000 1.055 215 Y CB 1.093 39.605 38.460 0.088 0.000 1.304 215 Y HN 0.546 nan 8.280 nan 0.000 0.455 216 V N 2.081 122.084 119.914 0.147 0.000 2.482 216 V HA 0.580 4.697 4.120 -0.004 0.000 0.295 216 V C -0.577 175.449 176.094 -0.114 0.000 1.026 216 V CA -0.248 62.021 62.300 -0.052 0.000 0.856 216 V CB 1.829 33.544 31.823 -0.179 0.000 1.001 216 V HN 1.019 nan 8.190 nan 0.000 0.424 217 T N 0.394 114.941 114.554 -0.011 0.000 2.895 217 T HA 0.667 5.015 4.350 -0.004 0.000 0.283 217 T C -0.338 174.361 174.700 -0.002 0.000 1.014 217 T CA -0.817 61.278 62.100 -0.009 0.000 1.037 217 T CB 1.962 70.895 68.868 0.108 0.000 1.006 217 T HN 0.668 nan 8.240 nan 0.000 0.468 218 D N 1.505 121.910 120.400 0.009 0.000 2.453 218 D HA 0.252 4.890 4.640 -0.004 0.000 0.282 218 D C 1.247 177.633 176.300 0.144 0.000 1.222 218 D CA -0.896 53.206 54.000 0.169 0.000 1.079 218 D CB 0.520 41.425 40.800 0.175 0.000 1.128 218 D HN 0.305 nan 8.370 nan 0.000 0.568 219 R N -0.833 119.758 120.500 0.152 0.000 2.193 219 R HA 0.057 4.395 4.340 -0.004 0.000 0.213 219 R C 1.712 178.064 176.300 0.086 0.000 1.055 219 R CA 0.520 56.687 56.100 0.112 0.000 0.995 219 R CB -0.292 30.071 30.300 0.106 0.000 0.893 219 R HN 0.512 nan 8.270 nan 0.000 0.459 220 R N -0.177 120.374 120.500 0.086 0.000 2.356 220 R HA 0.165 4.502 4.340 -0.004 0.000 0.234 220 R C 0.844 177.177 176.300 0.054 0.000 0.929 220 R CA 0.516 56.656 56.100 0.066 0.000 1.084 220 R CB 0.231 30.572 30.300 0.067 0.000 1.105 220 R HN 0.159 nan 8.270 nan 0.000 0.515 221 G N 1.800 110.636 108.800 0.061 0.000 2.179 221 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.257 221 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.257 221 G C 0.053 174.976 174.900 0.038 0.000 1.010 221 G CA 0.016 45.148 45.100 0.054 0.000 0.736 221 G HN 0.301 nan 8.290 nan 0.000 0.513 222 I N 0.454 121.047 120.570 0.038 0.000 2.365 222 I HA 0.300 4.468 4.170 -0.004 0.000 0.291 222 I C 0.938 177.048 176.117 -0.011 0.000 1.004 222 I CA -0.856 60.467 61.300 0.038 0.000 1.311 222 I CB 1.731 39.777 38.000 0.077 0.000 1.401 222 I HN -0.102 nan 8.210 nan 0.000 0.491 223 V N 7.813 127.718 119.914 -0.015 0.000 2.403 223 V HA 0.027 4.145 4.120 -0.004 0.000 0.265 223 V C 1.052 177.014 176.094 -0.220 0.000 1.034 223 V CA 0.280 62.531 62.300 -0.083 0.000 1.036 223 V CB 0.223 31.984 31.823 -0.103 0.000 1.032 223 V HN 0.664 nan 8.190 nan 0.000 0.478 224 L N 5.362 126.309 121.223 -0.459 0.000 2.253 224 L HA 0.363 4.701 4.340 -0.004 0.000 0.205 224 L C 0.473 176.874 176.870 -0.782 0.000 1.078 224 L CA 0.910 55.221 54.840 -0.881 0.000 0.805 224 L CB 0.144 41.227 42.059 -1.628 0.000 0.963 224 L HN 0.419 nan 8.230 nan 0.000 0.459 225 I N -0.977 119.250 120.570 -0.571 0.000 2.647 225 I HA 0.432 4.600 4.170 -0.004 0.000 0.295 225 I C -0.564 175.494 176.117 -0.099 0.000 1.078 225 I CA -0.291 60.777 61.300 -0.387 0.000 1.048 225 I CB 2.455 40.078 38.000 -0.628 0.000 1.239 225 I HN -0.210 nan 8.210 nan 0.000 0.421 226 T N 1.560 116.105 114.554 -0.015 0.000 3.225 226 T HA 0.147 4.495 4.350 -0.004 0.000 0.356 226 T C 0.469 175.226 174.700 0.094 0.000 1.460 226 T CA -0.066 62.110 62.100 0.126 0.000 1.126 226 T CB 1.342 70.256 68.868 0.077 0.000 1.321 226 T HN 0.735 nan 8.240 nan 0.000 0.478 227 S N 3.789 119.590 115.700 0.168 0.000 2.446 227 S HA 0.207 4.674 4.470 -0.004 0.000 0.225 227 S C 0.758 175.329 174.600 -0.048 0.000 1.016 227 S CA 0.077 58.334 58.200 0.095 0.000 0.943 227 S CB -0.482 62.840 63.200 0.202 0.000 0.786 227 S HN 0.569 nan 8.310 nan 0.000 0.508 228 L N 3.123 124.231 121.223 -0.192 0.000 2.477 228 L HA 0.303 4.641 4.340 -0.004 0.000 0.272 228 L C -1.571 175.244 176.870 -0.092 0.000 1.157 228 L CA -1.389 53.304 54.840 -0.245 0.000 0.889 228 L CB 0.523 42.223 42.059 -0.598 0.000 1.158 228 L HN 0.056 nan 8.230 nan 0.000 0.473 229 P HA -0.173 nan 4.420 nan 0.000 0.217 229 P C 1.735 179.109 177.300 0.123 0.000 1.150 229 P CA 0.911 64.027 63.100 0.027 0.000 0.832 229 P CB 0.239 31.952 31.700 0.023 0.000 0.787 230 S N -2.867 112.977 115.700 0.240 0.000 2.453 230 S HA -0.213 4.255 4.470 -0.004 0.000 0.250 230 S C 0.919 175.701 174.600 0.304 0.000 1.044 230 S CA 1.660 60.120 58.200 0.434 0.000 1.010 230 S CB -0.595 63.194 63.200 0.983 0.000 0.793 230 S HN 0.236 nan 8.310 nan 0.000 0.493 231 W N 0.008 121.249 121.300 -0.099 0.000 2.120 231 W HA 0.458 5.117 4.660 -0.002 0.000 0.227 231 W C 0.492 176.890 176.519 -0.202 0.000 0.910 231 W CA -0.851 56.406 57.345 -0.147 0.000 1.111 231 W CB -0.046 29.329 29.460 -0.141 0.000 0.887 231 W HN -0.077 nan 8.180 nan 0.000 0.598 232 R N 1.248 121.728 120.500 -0.035 0.000 2.566 232 R HA 0.022 4.359 4.340 -0.004 0.000 0.273 232 R C 0.115 176.259 176.300 -0.261 0.000 0.981 232 R CA 1.126 57.004 56.100 -0.370 0.000 1.091 232 R CB -0.190 29.711 30.300 -0.665 0.000 0.924 232 R HN 0.051 nan 8.270 nan 0.000 0.411 233 F N -0.679 119.278 119.950 0.011 0.000 2.914 233 F HA -0.303 4.222 4.527 -0.003 0.000 0.304 233 F C 0.244 176.022 175.800 -0.036 0.000 0.712 233 F CA 0.266 58.281 58.000 0.025 0.000 1.211 233 F CB -1.808 37.285 39.000 0.154 0.000 1.515 233 F HN 0.427 nan 8.300 nan 0.000 0.350 234 M N 0.057 119.662 119.600 0.009 0.000 1.801 234 M HA 0.541 5.019 4.480 -0.004 0.000 0.211 234 M C 1.066 177.299 176.300 -0.112 0.000 1.304 234 M CA 0.889 56.109 55.300 -0.132 0.000 0.912 234 M CB 0.240 32.634 32.600 -0.343 0.000 1.257 234 M HN 0.321 nan 8.290 nan 0.000 0.458 235 T N -3.136 111.312 114.554 -0.178 0.000 3.041 235 T HA 0.437 4.785 4.350 -0.004 0.000 0.321 235 T C 0.451 175.086 174.700 -0.109 0.000 1.184 235 T CA -0.211 61.828 62.100 -0.101 0.000 1.050 235 T CB 1.206 70.035 68.868 -0.065 0.000 1.159 235 T HN 0.751 nan 8.240 nan 0.000 0.469 236 T N 0.097 114.636 114.554 -0.025 0.000 2.978 236 T HA 0.263 4.611 4.350 -0.004 0.000 0.262 236 T C 0.756 175.464 174.700 0.012 0.000 1.063 236 T CA 0.314 62.427 62.100 0.022 0.000 1.140 236 T CB -0.130 68.795 68.868 0.095 0.000 0.886 236 T HN 0.619 nan 8.240 nan 0.000 0.470 237 K N 1.828 122.233 120.400 0.007 0.000 2.109 237 K HA 0.432 4.750 4.320 -0.004 0.000 0.243 237 K C -2.719 173.872 176.600 -0.015 0.000 1.006 237 K CA -2.368 53.922 56.287 0.006 0.000 0.917 237 K CB 0.634 33.144 32.500 0.016 0.000 1.081 237 K HN 0.064 nan 8.250 nan 0.000 0.468 238 P HA 0.079 nan 4.420 nan 0.000 0.271 238 P C -0.890 176.403 177.300 -0.012 0.000 1.218 238 P CA -0.020 63.069 63.100 -0.018 0.000 0.780 238 P CB 0.309 32.001 31.700 -0.012 0.000 0.901 239 I N -0.922 119.638 120.570 -0.017 0.000 2.468 239 I HA 0.733 4.901 4.170 -0.004 0.000 0.285 239 I C -0.380 175.730 176.117 -0.012 0.000 1.039 239 I CA -1.133 60.162 61.300 -0.009 0.000 1.074 239 I CB 1.837 39.833 38.000 -0.006 0.000 1.228 239 I HN 0.245 nan 8.210 nan 0.000 0.436 240 A N 4.497 127.314 122.820 -0.006 0.000 2.466 240 A HA 0.175 4.493 4.320 -0.004 0.000 0.238 240 A C 1.151 178.730 177.584 -0.010 0.000 1.074 240 A CA 0.178 52.211 52.037 -0.007 0.000 0.774 240 A CB 0.188 19.187 19.000 -0.002 0.000 1.015 240 A HN 0.971 nan 8.150 nan 0.000 0.498 241 E N 0.123 120.316 120.200 -0.012 0.000 2.164 241 E HA -0.273 4.074 4.350 -0.004 0.000 0.206 241 E C 0.337 176.929 176.600 -0.014 0.000 1.032 241 E CA 2.320 58.711 56.400 -0.015 0.000 0.832 241 E CB -0.046 29.646 29.700 -0.014 0.000 0.742 241 E HN 0.792 nan 8.360 nan 0.000 0.460 242 D N -1.680 118.715 120.400 -0.009 0.000 2.328 242 D HA 0.072 4.710 4.640 -0.004 0.000 0.221 242 D C 1.233 177.530 176.300 -0.005 0.000 1.072 242 D CA 0.191 54.187 54.000 -0.007 0.000 0.850 242 D CB 0.343 41.141 40.800 -0.004 0.000 0.922 242 D HN 0.020 nan 8.370 nan 0.000 0.516 243 R N -0.496 120.000 120.500 -0.006 0.000 2.635 243 R HA 0.265 4.603 4.340 -0.004 0.000 0.241 243 R C 1.634 177.932 176.300 -0.003 0.000 0.941 243 R CA -0.061 56.039 56.100 0.001 0.000 1.014 243 R CB 0.402 30.705 30.300 0.004 0.000 1.517 243 R HN 0.056 nan 8.270 nan 0.000 0.594 244 L N 0.627 121.842 121.223 -0.013 0.000 1.990 244 L HA -0.221 4.117 4.340 -0.004 0.000 0.213 244 L C 2.535 179.389 176.870 -0.028 0.000 1.072 244 L CA 2.098 56.924 54.840 -0.024 0.000 0.755 244 L CB -0.447 41.592 42.059 -0.033 0.000 0.889 244 L HN 0.230 nan 8.230 nan 0.000 0.432 245 A N -0.047 122.758 122.820 -0.024 0.000 1.873 245 A HA -0.077 4.241 4.320 -0.004 0.000 0.215 245 A C -0.018 177.559 177.584 -0.011 0.000 1.186 245 A CA 1.509 53.531 52.037 -0.025 0.000 0.616 245 A CB -1.782 17.203 19.000 -0.024 0.000 0.823 245 A HN 0.323 nan 8.150 nan 0.000 0.442 246 P HA -0.122 nan 4.420 nan 0.000 0.217 246 P C 1.543 178.859 177.300 0.026 0.000 1.150 246 P CA 0.971 64.080 63.100 0.016 0.000 0.832 246 P CB -0.204 31.507 31.700 0.020 0.000 0.787 247 I N -0.459 120.122 120.570 0.018 0.000 2.286 247 I HA -0.206 3.962 4.170 -0.004 0.000 0.248 247 I C 2.835 178.954 176.117 0.003 0.000 1.115 247 I CA 1.370 62.684 61.300 0.023 0.000 1.392 247 I CB -0.422 37.587 38.000 0.015 0.000 1.065 247 I HN -0.111 nan 8.210 nan 0.000 0.418 248 R N 0.501 120.987 120.500 -0.023 0.000 2.066 248 R HA -0.184 4.154 4.340 -0.004 0.000 0.232 248 R C 2.245 178.541 176.300 -0.006 0.000 1.131 248 R CA 1.395 57.466 56.100 -0.048 0.000 0.955 248 R CB -0.300 29.953 30.300 -0.079 0.000 0.851 248 R HN 0.345 nan 8.270 nan 0.000 0.432 249 E N 0.142 120.349 120.200 0.011 0.000 2.065 249 E HA -0.260 4.088 4.350 -0.004 0.000 0.201 249 E C 1.936 178.585 176.600 0.082 0.000 1.016 249 E CA 1.820 58.242 56.400 0.037 0.000 0.818 249 E CB -0.074 29.643 29.700 0.030 0.000 0.749 249 E HN 0.172 nan 8.360 nan 0.000 0.453 250 S N -0.318 115.442 115.700 0.100 0.000 2.402 250 S HA -0.054 4.414 4.470 -0.004 0.000 0.229 250 S C 1.875 176.590 174.600 0.190 0.000 1.021 250 S CA 0.565 58.881 58.200 0.193 0.000 0.974 250 S CB -0.129 63.187 63.200 0.192 0.000 0.800 250 S HN 0.264 nan 8.310 nan 0.000 0.484 251 L N 0.734 122.002 121.223 0.075 0.000 2.465 251 L HA 0.163 4.500 4.340 -0.004 0.000 0.224 251 L C 1.077 177.985 176.870 0.064 0.000 1.145 251 L CA 0.520 55.366 54.840 0.010 0.000 0.834 251 L CB -0.472 41.477 42.059 -0.183 0.000 0.944 251 L HN 0.381 nan 8.230 nan 0.000 0.451 252 Q N -1.809 118.054 119.800 0.105 0.000 2.494 252 Q HA -0.289 4.049 4.340 -0.004 0.000 0.272 252 Q C 0.494 176.613 176.000 0.198 0.000 1.145 252 Q CA 1.169 57.049 55.803 0.128 0.000 0.943 252 Q CB -1.624 27.186 28.738 0.120 0.000 1.338 252 Q HN 0.682 nan 8.270 nan 0.000 0.492 253 F N -1.622 118.296 119.950 -0.054 0.000 2.411 253 F HA 0.295 4.820 4.527 -0.002 0.000 0.286 253 F C 1.370 177.141 175.800 -0.048 0.000 0.858 253 F CA 0.513 58.480 58.000 -0.056 0.000 1.080 253 F CB 0.768 39.675 39.000 -0.155 0.000 0.961 253 F HN 0.193 nan 8.300 nan 0.000 0.742 254 G N 2.531 111.245 108.800 -0.144 0.000 2.366 254 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.299 254 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.299 254 G C -0.145 174.535 174.900 -0.368 0.000 1.020 254 G CA 1.061 46.020 45.100 -0.234 0.000 1.026 254 G HN 0.554 nan 8.290 nan 0.000 0.512 255 D N -2.415 117.626 120.400 -0.599 0.000 3.321 255 D HA 0.128 4.766 4.640 -0.004 0.000 0.516 255 D C 1.198 177.061 176.300 -0.727 0.000 0.678 255 D CA 0.802 54.415 54.000 -0.645 0.000 1.004 255 D CB -1.005 39.303 40.800 -0.820 0.000 1.598 255 D HN 1.145 nan 8.370 nan 0.000 0.266 256 A N 1.814 124.174 122.820 -0.766 0.000 2.546 256 A HA 0.363 4.681 4.320 -0.004 0.000 0.243 256 A C -1.148 176.372 177.584 -0.107 0.000 1.063 256 A CA -0.232 51.661 52.037 -0.239 0.000 0.757 256 A CB 0.320 19.237 19.000 -0.139 0.000 0.991 256 A HN 0.121 nan 8.150 nan 0.000 0.503 257 P HA -0.088 nan 4.420 nan 0.000 0.219 257 P C 0.573 177.854 177.300 -0.032 0.000 1.150 257 P CA 0.514 63.598 63.100 -0.026 0.000 0.814 257 P CB -0.217 31.478 31.700 -0.008 0.000 0.787 258 L N -1.939 119.288 121.223 0.006 0.000 3.829 258 L HA -0.197 4.141 4.340 -0.004 0.000 0.440 258 L C 0.363 177.204 176.870 -0.049 0.000 1.192 258 L CA 0.040 54.873 54.840 -0.011 0.000 0.848 258 L CB -1.993 40.054 42.059 -0.021 0.000 1.744 258 L HN 0.083 nan 8.230 nan 0.000 0.920 259 L N 0.021 121.198 121.223 -0.077 0.000 2.399 259 L HA 0.499 4.837 4.340 -0.004 0.000 0.265 259 L C -1.821 174.950 176.870 -0.165 0.000 1.089 259 L CA -1.848 52.922 54.840 -0.117 0.000 0.802 259 L CB 1.017 42.994 42.059 -0.136 0.000 1.180 259 L HN -0.182 nan 8.230 nan 0.000 0.454 260 P HA 0.155 nan 4.420 nan 0.000 0.279 260 P C -0.717 176.361 177.300 -0.370 0.000 1.239 260 P CA -0.500 62.467 63.100 -0.222 0.000 0.789 260 P CB 0.477 32.076 31.700 -0.167 0.000 0.933 261 L N 5.163 126.079 121.223 -0.513 0.000 2.693 261 L HA -0.119 4.219 4.340 -0.004 0.000 0.292 261 L C -1.092 175.231 176.870 -0.911 0.000 1.243 261 L CA -0.313 53.966 54.840 -0.935 0.000 0.903 261 L CB -0.409 40.858 42.059 -1.321 0.000 1.160 261 L HN 0.416 nan 8.230 nan 0.000 0.496 262 P HA -0.093 nan 4.420 nan 0.000 0.239 262 P C -0.656 176.462 177.300 -0.303 0.000 1.184 262 P CA 0.757 63.528 63.100 -0.549 0.000 0.760 262 P CB -0.053 31.317 31.700 -0.551 0.000 0.884 263 F N -1.529 118.319 119.950 -0.171 0.000 2.426 263 F HA 0.660 5.185 4.527 -0.004 0.000 0.348 263 F C 0.397 176.186 175.800 -0.019 0.000 1.124 263 F CA -2.216 55.763 58.000 -0.034 0.000 1.008 263 F CB 0.737 39.768 39.000 0.053 0.000 1.139 263 F HN -0.372 nan 8.300 nan 0.000 0.452 264 R N 3.064 123.691 120.500 0.211 0.000 2.603 264 R HA 0.794 5.132 4.340 -0.004 0.000 0.225 264 R C -0.187 176.228 176.300 0.193 0.000 1.300 264 R CA -0.071 56.137 56.100 0.180 0.000 1.075 264 R CB 1.066 31.414 30.300 0.080 0.000 1.663 264 R HN 0.989 nan 8.270 nan 0.000 0.546 265 K N -1.629 118.849 120.400 0.130 0.000 2.878 265 K HA 0.163 4.481 4.320 -0.004 0.000 0.319 265 K C -0.146 176.497 176.600 0.071 0.000 2.593 265 K CA 0.152 56.498 56.287 0.098 0.000 1.360 265 K CB -0.221 32.329 32.500 0.084 0.000 3.174 265 K HN 0.540 nan 8.250 nan 0.000 0.628 266 I N -3.215 117.394 120.570 0.066 0.000 1.534 266 I HA 0.100 4.268 4.170 -0.004 0.000 0.310 266 I C -1.734 174.412 176.117 0.049 0.000 3.093 266 I CA 0.204 61.545 61.300 0.067 0.000 1.339 266 I CB -0.532 37.509 38.000 0.068 0.000 2.529 266 I HN 0.488 nan 8.210 nan 0.000 0.687 267 E N 2.000 122.225 120.200 0.041 0.000 3.055 267 E HA 0.253 4.601 4.350 -0.004 0.000 0.241 267 E C -0.015 176.602 176.600 0.029 0.000 2.002 267 E CA 1.461 57.879 56.400 0.031 0.000 0.930 267 E CB -1.010 28.705 29.700 0.025 0.000 0.925 267 E HN 2.276 nan 8.360 nan 0.000 0.337 268 A N 1.982 124.818 122.820 0.028 0.000 1.426 268 A HA -0.010 4.308 4.320 -0.004 0.000 0.176 268 A C 0.616 178.210 177.584 0.016 0.000 1.222 268 A CA 2.258 54.307 52.037 0.021 0.000 0.603 268 A CB -0.680 18.331 19.000 0.019 0.000 1.101 268 A HN 1.419 nan 8.150 nan 0.000 0.155 269 R N 0.684 121.192 120.500 0.013 0.000 4.851 269 R HA 0.285 4.623 4.340 -0.004 0.000 0.242 269 R C -2.633 173.670 176.300 0.005 0.000 0.896 269 R CA 0.243 56.349 56.100 0.010 0.000 0.598 269 R CB -1.267 29.040 30.300 0.012 0.000 2.092 269 R HN 0.393 nan 8.270 nan 0.000 0.362 270 P HA -0.292 nan 4.420 nan 0.000 0.230 270 P C 0.094 177.397 177.300 0.004 0.000 0.853 270 P CA 2.102 65.205 63.100 0.004 0.000 1.096 270 P CB -0.319 31.382 31.700 0.001 0.000 0.677 271 D N -2.868 117.534 120.400 0.002 0.000 4.539 271 D HA -0.287 4.351 4.640 -0.004 0.000 0.229 271 D C 0.916 177.218 176.300 0.003 0.000 0.808 271 D CA 2.982 56.982 54.000 0.000 0.000 1.904 271 D CB -1.587 39.212 40.800 -0.002 0.000 1.096 271 D HN 0.647 nan 8.370 nan 0.000 0.404 272 G N -0.303 108.500 108.800 0.006 0.000 2.189 272 G HA2 -0.051 3.906 3.960 -0.004 0.000 0.113 272 G HA3 -0.051 3.906 3.960 -0.004 0.000 0.113 272 G C 0.022 174.926 174.900 0.006 0.000 1.038 272 G CA 0.922 46.027 45.100 0.008 0.000 0.704 272 G HN 0.622 nan 8.290 nan 0.000 0.490 273 S N -0.575 115.129 115.700 0.007 0.000 2.748 273 S HA 0.969 5.437 4.470 -0.004 0.000 0.299 273 S C 0.250 174.859 174.600 0.016 0.000 1.119 273 S CA 0.016 58.219 58.200 0.005 0.000 0.997 273 S CB 1.973 65.172 63.200 -0.001 0.000 1.223 273 S HN 2.011 nan 8.310 nan 0.000 0.541 274 S N -0.717 114.993 115.700 0.016 0.000 2.680 274 S HA 0.392 4.860 4.470 -0.004 0.000 0.284 274 S C -0.805 173.811 174.600 0.026 0.000 1.055 274 S CA -0.794 57.422 58.200 0.027 0.000 0.849 274 S CB 0.696 63.922 63.200 0.043 0.000 1.068 274 S HN 0.754 nan 8.310 nan 0.000 0.453 275 T N 1.422 115.995 114.554 0.032 0.000 2.874 275 T HA 0.778 5.126 4.350 -0.004 0.000 0.281 275 T C -0.780 173.953 174.700 0.055 0.000 0.994 275 T CA -0.445 61.678 62.100 0.037 0.000 1.015 275 T CB -0.035 68.852 68.868 0.031 0.000 1.028 275 T HN 0.715 nan 8.240 nan 0.000 0.523 276 L N 2.516 123.782 121.223 0.072 0.000 2.592 276 L HA 0.446 4.784 4.340 -0.004 0.000 0.258 276 L C -1.740 175.229 176.870 0.164 0.000 0.926 276 L CA -1.013 53.875 54.840 0.080 0.000 0.885 276 L CB 2.579 44.617 42.059 -0.036 0.000 1.380 276 L HN 0.592 nan 8.230 nan 0.000 0.415 277 D N 2.205 122.710 120.400 0.176 0.000 2.686 277 D HA 0.631 5.269 4.640 -0.004 0.000 0.249 277 D C -0.753 175.707 176.300 0.267 0.000 1.260 277 D CA -0.102 54.048 54.000 0.250 0.000 0.910 277 D CB 2.417 43.322 40.800 0.174 0.000 1.323 277 D HN 0.590 nan 8.370 nan 0.000 0.561 278 A N 2.361 125.367 122.820 0.310 0.000 2.325 278 A HA 0.637 4.955 4.320 -0.004 0.000 0.333 278 A C 0.908 178.669 177.584 0.296 0.000 1.155 278 A CA -0.565 51.625 52.037 0.256 0.000 0.814 278 A CB 0.773 19.725 19.000 -0.080 0.000 1.206 278 A HN 0.579 nan 8.150 nan 0.000 0.482 279 L N 1.167 122.610 121.223 0.366 0.000 1.848 279 L HA 0.108 4.446 4.340 -0.004 0.000 0.225 279 L C 0.908 177.962 176.870 0.306 0.000 1.106 279 L CA 0.645 55.659 54.840 0.290 0.000 0.906 279 L CB -0.785 41.409 42.059 0.225 0.000 0.914 279 L HN 0.786 nan 8.230 nan 0.000 0.476 280 L N -2.332 119.148 121.223 0.429 0.000 7.336 280 L HA -0.216 4.122 4.340 -0.004 0.000 0.172 280 L C -2.485 174.483 176.870 0.165 0.000 1.169 280 L CA -0.152 54.847 54.840 0.264 0.000 1.369 280 L CB -1.895 40.195 42.059 0.051 0.000 2.701 280 L HN 0.404 nan 8.230 nan 0.000 1.115 281 P HA 0.570 nan 4.420 nan 0.000 0.297 281 P C -0.277 177.059 177.300 0.060 0.000 1.272 281 P CA 0.371 63.516 63.100 0.076 0.000 1.052 281 P CB 2.393 34.130 31.700 0.061 0.000 1.498 282 G N -0.566 108.268 108.800 0.057 0.000 2.164 282 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.154 282 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.154 282 G C -0.487 174.444 174.900 0.052 0.000 1.014 282 G CA 0.040 45.168 45.100 0.046 0.000 0.683 282 G HN 0.585 nan 8.290 nan 0.000 0.500 283 D N -0.939 119.497 120.400 0.060 0.000 3.782 283 D HA 0.120 4.758 4.640 -0.004 0.000 0.118 283 D C 0.957 177.304 176.300 0.078 0.000 0.786 283 D CA 0.847 54.884 54.000 0.062 0.000 1.817 283 D CB -0.965 39.874 40.800 0.065 0.000 0.829 283 D HN 0.352 nan 8.370 nan 0.000 0.817 284 S N -0.330 115.412 115.700 0.070 0.000 4.145 284 S HA -0.323 4.145 4.470 -0.004 0.000 0.537 284 S C 0.978 175.645 174.600 0.112 0.000 1.193 284 S CA 2.699 60.945 58.200 0.077 0.000 3.596 284 S CB -0.427 62.808 63.200 0.059 0.000 2.081 284 S HN 0.509 nan 8.310 nan 0.000 0.456 285 T N 0.364 114.991 114.554 0.123 0.000 4.469 285 T HA 0.561 4.909 4.350 -0.004 0.000 0.289 285 T C -0.252 174.560 174.700 0.186 0.000 0.921 285 T CA 0.207 62.406 62.100 0.165 0.000 1.040 285 T CB 0.319 69.263 68.868 0.127 0.000 0.995 285 T HN 0.821 nan 8.240 nan 0.000 0.461 286 A N 1.396 124.328 122.820 0.186 0.000 2.377 286 A HA 0.754 5.072 4.320 -0.004 0.000 0.274 286 A C 0.832 178.378 177.584 -0.063 0.000 1.178 286 A CA 0.182 52.194 52.037 -0.042 0.000 0.836 286 A CB -0.157 18.655 19.000 -0.313 0.000 1.111 286 A HN 0.837 nan 8.150 nan 0.000 0.517 287 A N -1.318 121.299 122.820 -0.338 0.000 2.320 287 A HA 0.780 5.098 4.320 -0.004 0.000 0.334 287 A C -0.930 176.295 177.584 -0.598 0.000 1.147 287 A CA -0.366 51.539 52.037 -0.219 0.000 0.820 287 A CB 0.439 19.372 19.000 -0.112 0.000 1.218 287 A HN 0.747 nan 8.150 nan 0.000 0.482 288 F N 0.183 120.103 119.950 -0.049 0.000 2.591 288 F HA 0.500 5.024 4.527 -0.004 0.000 0.309 288 F C -0.050 175.705 175.800 -0.074 0.000 1.098 288 F CA -0.541 57.415 58.000 -0.074 0.000 0.937 288 F CB 1.608 40.540 39.000 -0.114 0.000 1.250 288 F HN 0.470 nan 8.300 nan 0.000 0.447 289 L N 2.176 123.451 121.223 0.086 0.000 2.468 289 L HA 0.633 4.970 4.340 -0.004 0.000 0.254 289 L C 0.083 176.967 176.870 0.024 0.000 1.171 289 L CA -0.884 53.977 54.840 0.034 0.000 0.809 289 L CB 0.726 42.786 42.059 0.002 0.000 1.155 289 L HN 0.584 nan 8.230 nan 0.000 0.473 290 R N 1.261 121.756 120.500 -0.009 0.000 2.518 290 R HA 0.489 4.827 4.340 -0.004 0.000 0.296 290 R C -1.565 174.707 176.300 -0.046 0.000 1.080 290 R CA -0.373 55.703 56.100 -0.041 0.000 0.922 290 R CB 1.697 31.977 30.300 -0.033 0.000 1.184 290 R HN 0.550 nan 8.270 nan 0.000 0.445 291 V N 0.575 120.445 119.914 -0.075 0.000 2.713 291 V HA 0.601 4.719 4.120 -0.004 0.000 0.307 291 V C -0.054 175.974 176.094 -0.111 0.000 1.052 291 V CA -0.794 61.458 62.300 -0.079 0.000 0.967 291 V CB 1.767 33.542 31.823 -0.080 0.000 1.019 291 V HN 0.750 nan 8.190 nan 0.000 0.459 292 E N 1.650 121.801 120.200 -0.083 0.000 2.246 292 E HA 0.579 4.926 4.350 -0.004 0.000 0.266 292 E C -1.394 175.168 176.600 -0.064 0.000 0.880 292 E CA -0.346 56.005 56.400 -0.081 0.000 0.762 292 E CB 2.233 31.910 29.700 -0.038 0.000 1.180 292 E HN 0.999 nan 8.360 nan 0.000 0.416 293 T N 4.470 118.982 114.554 -0.071 0.000 3.105 293 T HA 0.309 4.657 4.350 -0.004 0.000 0.321 293 T C -0.419 174.274 174.700 -0.012 0.000 1.135 293 T CA -0.800 61.276 62.100 -0.039 0.000 1.053 293 T CB 0.800 69.641 68.868 -0.046 0.000 1.133 293 T HN 0.410 nan 8.240 nan 0.000 0.463 294 M N 3.843 123.451 119.600 0.012 0.000 2.251 294 M HA 0.185 4.663 4.480 -0.004 0.000 0.343 294 M C -0.031 176.299 176.300 0.050 0.000 1.245 294 M CA 0.098 55.422 55.300 0.040 0.000 1.061 294 M CB 0.245 32.864 32.600 0.033 0.000 1.723 294 M HN 0.440 nan 8.290 nan 0.000 0.449 295 V N 6.849 126.817 119.914 0.091 0.000 2.364 295 V HA 0.282 4.400 4.120 -0.004 0.000 0.272 295 V C -2.037 174.091 176.094 0.057 0.000 1.036 295 V CA -1.636 60.729 62.300 0.108 0.000 0.880 295 V CB 1.055 33.010 31.823 0.220 0.000 0.991 295 V HN 0.677 nan 8.190 nan 0.000 0.460 296 P HA 0.152 nan 4.420 nan 0.000 0.272 296 P C 0.653 177.945 177.300 -0.014 0.000 1.223 296 P CA 0.434 63.541 63.100 0.012 0.000 0.784 296 P CB 0.691 32.402 31.700 0.018 0.000 0.923 297 S N -0.837 114.844 115.700 -0.032 0.000 3.380 297 S HA -0.179 4.289 4.470 -0.004 0.000 0.300 297 S C 0.258 174.781 174.600 -0.129 0.000 1.255 297 S CA 1.398 59.562 58.200 -0.060 0.000 0.963 297 S CB -2.924 60.249 63.200 -0.044 0.000 1.106 297 S HN 0.940 nan 8.310 nan 0.000 0.629 298 T N -2.104 112.355 114.554 -0.157 0.000 2.804 298 T HA 0.668 5.016 4.350 -0.004 0.000 0.290 298 T C 0.186 174.777 174.700 -0.182 0.000 1.099 298 T CA -0.414 61.495 62.100 -0.317 0.000 1.011 298 T CB 0.999 69.500 68.868 -0.612 0.000 1.291 298 T HN 0.159 nan 8.240 nan 0.000 0.523 299 N N -0.844 117.729 118.700 -0.212 0.000 2.280 299 N HA 0.172 4.910 4.740 -0.004 0.000 0.192 299 N C -0.507 175.112 175.510 0.182 0.000 1.109 299 N CA -0.495 52.556 53.050 -0.000 0.000 0.855 299 N CB 0.236 38.745 38.487 0.037 0.000 0.974 299 N HN 0.451 nan 8.380 nan 0.000 0.482 300 W N 2.461 123.779 121.300 0.030 0.000 2.158 300 W HA 0.176 4.833 4.660 -0.005 0.000 0.339 300 W C 1.010 177.535 176.519 0.011 0.000 1.294 300 W CA -0.910 56.444 57.345 0.016 0.000 1.231 300 W CB 0.030 29.494 29.460 0.007 0.000 1.143 300 W HN 0.006 nan 8.180 nan 0.000 0.571 301 R N 3.120 123.753 120.500 0.221 0.000 2.387 301 R HA 0.687 5.025 4.340 -0.004 0.000 0.314 301 R C -1.569 174.748 176.300 0.028 0.000 0.958 301 R CA -0.801 55.360 56.100 0.102 0.000 0.846 301 R CB 1.240 31.582 30.300 0.072 0.000 1.147 301 R HN 0.606 nan 8.270 nan 0.000 0.447 302 L N 2.969 124.174 121.223 -0.030 0.000 2.289 302 L HA 0.466 4.803 4.340 -0.004 0.000 0.285 302 L C -0.860 175.835 176.870 -0.292 0.000 1.049 302 L CA -0.186 54.553 54.840 -0.169 0.000 0.804 302 L CB 1.307 43.267 42.059 -0.165 0.000 1.195 302 L HN 0.808 nan 8.230 nan 0.000 0.428 303 E N 4.349 124.218 120.200 -0.552 0.000 2.277 303 E HA 0.433 4.780 4.350 -0.004 0.000 0.266 303 E C -1.566 174.626 176.600 -0.680 0.000 0.901 303 E CA -0.802 55.230 56.400 -0.612 0.000 0.782 303 E CB 2.465 31.711 29.700 -0.756 0.000 1.228 303 E HN 0.502 nan 8.360 nan 0.000 0.424 304 Q N 2.803 122.357 119.800 -0.410 0.000 2.295 304 Q HA 0.367 4.705 4.340 -0.004 0.000 0.268 304 Q C -1.828 174.048 176.000 -0.206 0.000 1.010 304 Q CA -0.503 55.104 55.803 -0.327 0.000 0.856 304 Q CB 1.395 29.937 28.738 -0.326 0.000 1.349 304 Q HN 0.540 nan 8.270 nan 0.000 0.412 305 L N 1.724 122.835 121.223 -0.187 0.000 2.334 305 L HA 0.762 5.099 4.340 -0.004 0.000 0.270 305 L C -0.566 176.312 176.870 0.014 0.000 1.018 305 L CA -0.968 53.791 54.840 -0.135 0.000 0.811 305 L CB 2.057 43.893 42.059 -0.371 0.000 1.271 305 L HN 0.749 nan 8.230 nan 0.000 0.443 306 S N 0.449 116.311 115.700 0.270 0.000 2.649 306 S HA 0.417 4.885 4.470 -0.004 0.000 0.274 306 S C -2.825 171.849 174.600 0.124 0.000 1.176 306 S CA -1.204 57.139 58.200 0.239 0.000 0.988 306 S CB 1.564 64.788 63.200 0.041 0.000 1.071 306 S HN 0.373 nan 8.310 nan 0.000 0.478 307 P HA 0.032 nan 4.420 nan 0.000 0.271 307 P C -0.649 176.451 177.300 -0.333 0.000 1.197 307 P CA -0.099 62.744 63.100 -0.428 0.000 0.777 307 P CB 0.633 32.241 31.700 -0.152 0.000 0.827 308 L N 0.000 120.994 121.223 -0.381 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 308 L CA 0.000 54.702 54.840 -0.231 0.000 0.813 308 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502