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 2q0s_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDX LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIML GTNDTKAYFR DATA SEQUENCE RTPLDIALGM SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPMPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFMKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.458 177.584 -0.209 0.000 1.274 2 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 2 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 3 K N 0.651 120.826 120.400 -0.375 0.000 2.185 3 K HA 0.503 4.823 4.320 -0.000 0.000 0.271 3 K C -0.351 176.193 176.600 -0.093 0.000 1.013 3 K CA -0.128 55.994 56.287 -0.274 0.000 0.943 3 K CB 0.887 33.136 32.500 -0.419 0.000 0.998 3 K HN 0.572 nan 8.250 nan 0.000 0.468 4 R N 2.604 123.092 120.500 -0.020 0.000 2.437 4 R HA 0.402 4.742 4.340 -0.000 0.000 0.310 4 R C -0.678 175.658 176.300 0.060 0.000 0.955 4 R CA -0.724 55.387 56.100 0.018 0.000 0.851 4 R CB 0.984 31.267 30.300 -0.030 0.000 1.161 4 R HN 0.378 nan 8.270 nan 0.000 0.446 5 I N 4.925 125.546 120.570 0.085 0.000 2.411 5 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 5 I C -0.616 175.534 176.117 0.055 0.000 1.012 5 I CA -0.960 60.395 61.300 0.093 0.000 1.119 5 I CB 1.308 39.382 38.000 0.123 0.000 1.261 5 I HN 0.429 nan 8.210 nan 0.000 0.448 6 L N 7.267 128.524 121.223 0.058 0.000 2.275 6 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 6 L C -0.521 176.426 176.870 0.130 0.000 1.046 6 L CA 0.174 55.047 54.840 0.057 0.000 0.805 6 L CB 1.063 43.157 42.059 0.058 0.000 1.193 6 L HN 0.637 nan 8.230 nan 0.000 0.426 7 C N 5.898 125.274 119.300 0.127 0.000 2.223 7 C HA 0.398 4.858 4.460 -0.000 0.000 0.324 7 C C -0.262 174.879 174.990 0.252 0.000 1.196 7 C CA -0.749 58.386 59.018 0.194 0.000 1.628 7 C CB -1.040 26.739 27.740 0.066 0.000 2.229 7 C HN 0.664 nan 8.230 nan 0.000 0.486 8 F N 3.121 123.158 119.950 0.145 0.000 2.415 8 F HA 0.772 5.299 4.527 -0.000 0.000 0.348 8 F C 0.533 176.430 175.800 0.161 0.000 1.119 8 F CA 0.380 58.463 58.000 0.139 0.000 1.069 8 F CB 0.797 39.878 39.000 0.135 0.000 1.124 8 F HN 0.702 nan 8.300 nan 0.000 0.472 9 G N 4.176 112.794 108.800 -0.303 0.000 2.500 9 G HA2 0.382 4.342 3.960 -0.000 0.000 0.299 9 G HA3 0.382 4.342 3.960 -0.000 0.000 0.299 9 G C -1.924 172.849 174.900 -0.212 0.000 1.242 9 G CA -0.490 44.518 45.100 -0.152 0.000 0.859 9 G HN 0.614 nan 8.290 nan 0.000 0.481 13 T N -0.598 114.138 114.554 0.303 0.000 2.894 13 T HA -0.123 4.227 4.350 -0.000 0.000 0.258 13 T C 1.181 175.874 174.700 -0.011 0.000 1.043 13 T CA 1.534 63.719 62.100 0.142 0.000 1.141 13 T CB -0.135 68.834 68.868 0.170 0.000 0.873 13 T HN 0.419 nan 8.240 nan 0.000 0.449 14 W N 2.006 123.286 121.300 -0.034 0.000 2.338 14 W HA 0.034 4.694 4.660 -0.000 0.000 0.304 14 W C 1.280 177.813 176.519 0.023 0.000 1.212 14 W CA 1.626 58.960 57.345 -0.017 0.000 1.264 14 W CB -0.303 29.181 29.460 0.040 0.000 1.142 14 W HN 0.379 nan 8.180 nan 0.000 0.512 15 G N -1.048 107.867 108.800 0.192 0.000 2.618 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.180 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.180 15 G C -0.462 174.589 174.900 0.252 0.000 1.092 15 G CA -0.454 44.756 45.100 0.184 0.000 0.856 15 G HN 0.287 nan 8.290 nan 0.000 0.496 16 W N 1.696 123.150 121.300 0.257 0.000 2.308 16 W HA 0.452 5.112 4.660 0.000 0.000 0.324 16 W C -0.099 176.333 176.519 -0.144 0.000 1.387 16 W CA -0.224 57.183 57.345 0.104 0.000 1.250 16 W CB 0.974 30.335 29.460 -0.164 0.000 1.257 16 W HN 0.223 nan 8.180 nan 0.000 0.554 17 V N 10.470 130.143 119.914 -0.401 0.000 2.427 17 V HA 0.051 4.171 4.120 -0.000 0.000 0.268 17 V C -1.495 174.556 176.094 -0.071 0.000 1.046 17 V CA -1.428 60.519 62.300 -0.589 0.000 0.970 17 V CB 0.556 31.914 31.823 -0.775 0.000 1.001 17 V HN 0.368 nan 8.190 nan 0.000 0.476 18 P HA 0.210 nan 4.420 nan 0.000 0.271 18 P C -0.647 176.799 177.300 0.243 0.000 1.216 18 P CA 0.203 63.541 63.100 0.397 0.000 0.771 18 P CB 1.044 32.982 31.700 0.397 0.000 0.864 19 V N -0.081 120.015 119.914 0.303 0.000 2.876 19 V HA 0.378 4.498 4.120 -0.000 0.000 0.312 19 V C 1.172 177.422 176.094 0.260 0.000 1.085 19 V CA -0.748 61.675 62.300 0.205 0.000 0.945 19 V CB 2.010 33.904 31.823 0.118 0.000 1.017 19 V HN 0.401 nan 8.190 nan 0.000 0.428 20 E N 1.314 121.633 120.200 0.198 0.000 2.204 20 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 20 E C 0.832 177.591 176.600 0.265 0.000 0.990 20 E CA 1.722 58.250 56.400 0.214 0.000 0.821 20 E CB 0.091 29.879 29.700 0.145 0.000 0.750 20 E HN 1.037 nan 8.360 nan 0.000 0.477 21 D N -1.006 119.528 120.400 0.222 0.000 2.325 21 D HA 0.069 4.709 4.640 -0.000 0.000 0.225 21 D C 1.235 177.653 176.300 0.197 0.000 1.096 21 D CA 0.666 54.816 54.000 0.250 0.000 0.844 21 D CB 0.375 41.264 40.800 0.148 0.000 0.925 21 D HN 0.182 nan 8.370 nan 0.000 0.513 22 G N 0.031 108.960 108.800 0.215 0.000 3.909 22 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 22 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 22 G C 0.416 175.452 174.900 0.227 0.000 1.404 22 G CA 0.469 45.600 45.100 0.051 0.000 0.905 22 G HN 1.248 nan 8.290 nan 0.000 0.589 23 A N 0.375 123.235 122.820 0.066 0.000 2.612 23 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 23 A C -2.726 174.854 177.584 -0.006 0.000 1.075 23 A CA 0.093 52.193 52.037 0.106 0.000 0.680 23 A CB 1.172 20.282 19.000 0.182 0.000 1.279 23 A HN 0.790 nan 8.150 nan 0.000 0.411 24 P HA 0.692 nan 4.420 nan 0.000 0.279 24 P C -0.265 176.910 177.300 -0.209 0.000 1.276 24 P CA -0.016 63.013 63.100 -0.119 0.000 0.801 24 P CB 1.698 33.334 31.700 -0.107 0.000 1.127 25 T N -1.478 112.836 114.554 -0.401 0.000 2.618 25 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 25 T C -1.259 173.228 174.700 -0.356 0.000 1.093 25 T CA -0.347 61.485 62.100 -0.448 0.000 1.061 25 T CB 1.164 69.563 68.868 -0.781 0.000 1.498 25 T HN 0.420 nan 8.240 nan 0.000 0.494 26 E N 0.104 120.105 120.200 -0.332 0.000 2.428 26 E HA 0.618 4.968 4.350 -0.000 0.000 0.259 26 E C -1.051 175.373 176.600 -0.293 0.000 0.930 26 E CA -0.790 55.493 56.400 -0.195 0.000 0.823 26 E CB 0.931 30.524 29.700 -0.180 0.000 1.403 26 E HN 0.449 nan 8.360 nan 0.000 0.415 27 R N 0.454 120.718 120.500 -0.394 0.000 2.368 27 R HA 0.362 4.702 4.340 -0.000 0.000 0.302 27 R C -0.687 175.355 176.300 -0.429 0.000 1.002 27 R CA -0.545 55.111 56.100 -0.739 0.000 0.929 27 R CB 0.384 30.078 30.300 -1.009 0.000 1.073 27 R HN 0.334 nan 8.270 nan 0.000 0.464 28 F N 1.955 121.709 119.950 -0.327 0.000 2.595 28 F HA 0.048 4.575 4.527 -0.000 0.000 0.359 28 F C 1.169 176.845 175.800 -0.206 0.000 1.147 28 F CA 0.649 58.537 58.000 -0.187 0.000 1.341 28 F CB 0.372 39.307 39.000 -0.107 0.000 1.104 28 F HN 0.583 nan 8.300 nan 0.000 0.603 29 A N 5.436 128.317 122.820 0.103 0.000 2.507 29 A HA 0.170 4.490 4.320 -0.000 0.000 0.235 29 A C -1.338 176.231 177.584 -0.025 0.000 1.070 29 A CA -0.964 51.077 52.037 0.006 0.000 0.768 29 A CB -0.413 18.600 19.000 0.023 0.000 1.011 29 A HN 0.595 nan 8.150 nan 0.000 0.502 30 P HA -0.156 nan 4.420 nan 0.000 0.219 30 P C 0.372 177.636 177.300 -0.060 0.000 1.146 30 P CA 1.605 64.660 63.100 -0.075 0.000 0.808 30 P CB -0.060 31.601 31.700 -0.066 0.000 0.779 31 D N -1.181 119.197 120.400 -0.037 0.000 2.339 31 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 31 D C 1.462 177.741 176.300 -0.035 0.000 1.050 31 D CA 0.098 54.079 54.000 -0.032 0.000 0.856 31 D CB -0.541 40.247 40.800 -0.020 0.000 0.922 31 D HN 0.076 nan 8.370 nan 0.000 0.518 32 V N 0.307 120.196 119.914 -0.042 0.000 2.806 32 V HA 0.056 4.176 4.120 -0.000 0.000 0.239 32 V C 1.223 177.223 176.094 -0.157 0.000 1.113 32 V CA 0.052 62.303 62.300 -0.080 0.000 1.137 32 V CB -0.117 31.690 31.823 -0.028 0.000 0.865 32 V HN 0.215 nan 8.190 nan 0.000 0.482 33 R N 1.976 122.399 120.500 -0.127 0.000 2.698 33 R HA -0.083 4.257 4.340 -0.000 0.000 0.266 33 R C 1.408 177.656 176.300 -0.087 0.000 1.026 33 R CA 0.293 56.308 56.100 -0.143 0.000 1.102 33 R CB 0.172 30.392 30.300 -0.135 0.000 0.978 33 R HN 0.674 nan 8.270 nan 0.000 0.436 34 W N 2.828 124.110 121.300 -0.030 0.000 2.364 34 W HA -0.206 4.455 4.660 0.000 0.000 0.281 34 W C 0.976 177.488 176.519 -0.012 0.000 1.219 34 W CA 1.305 58.641 57.345 -0.015 0.000 1.220 34 W CB -1.153 28.330 29.460 0.039 0.000 1.127 34 W HN 0.722 nan 8.180 nan 0.000 0.556 35 T N -1.036 113.180 114.554 -0.563 0.000 2.867 35 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 35 T C 2.144 176.743 174.700 -0.168 0.000 1.057 35 T CA 1.647 63.453 62.100 -0.490 0.000 1.136 35 T CB -1.112 67.356 68.868 -0.666 0.000 0.874 35 T HN 0.215 nan 8.240 nan 0.000 0.466 36 G N 1.002 109.716 108.800 -0.143 0.000 2.394 36 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 36 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 36 G C 1.626 176.510 174.900 -0.028 0.000 1.165 36 G CA 0.707 45.762 45.100 -0.075 0.000 0.784 36 G HN 0.468 nan 8.290 nan 0.000 0.535 37 V N 0.885 120.800 119.914 0.002 0.000 2.343 37 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 37 V C 2.679 178.788 176.094 0.025 0.000 1.051 37 V CA 1.590 63.902 62.300 0.019 0.000 1.036 37 V CB -0.494 31.355 31.823 0.042 0.000 0.654 37 V HN 0.354 nan 8.190 nan 0.000 0.451 38 L N 1.159 122.426 121.223 0.074 0.000 1.990 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 38 L C 2.492 179.351 176.870 -0.019 0.000 1.072 38 L CA 2.576 57.446 54.840 0.050 0.000 0.755 38 L CB -1.046 41.108 42.059 0.158 0.000 0.889 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 A N -1.131 121.683 122.820 -0.011 0.000 1.908 39 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 39 A C 2.321 179.899 177.584 -0.009 0.000 1.181 39 A CA 1.967 53.998 52.037 -0.009 0.000 0.627 39 A CB -0.826 18.170 19.000 -0.007 0.000 0.818 39 A HN 0.678 nan 8.150 nan 0.000 0.445 40 Q N -0.859 118.933 119.800 -0.013 0.000 2.079 40 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 40 Q C 2.086 178.073 176.000 -0.021 0.000 0.974 40 Q CA 1.666 57.463 55.803 -0.011 0.000 0.840 40 Q CB -0.271 28.460 28.738 -0.013 0.000 0.898 40 Q HN 0.702 nan 8.270 nan 0.000 0.430 41 Q N 0.150 119.926 119.800 -0.040 0.000 2.083 41 Q HA -0.033 4.307 4.340 -0.000 0.000 0.198 41 Q C 2.380 178.325 176.000 -0.092 0.000 0.969 41 Q CA 0.753 56.520 55.803 -0.060 0.000 0.838 41 Q CB -0.128 28.568 28.738 -0.070 0.000 0.900 41 Q HN 0.404 nan 8.270 nan 0.000 0.436 42 L N -0.321 120.815 121.223 -0.146 0.000 2.093 42 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 42 L C 1.254 178.110 176.870 -0.023 0.000 1.085 42 L CA 0.906 55.584 54.840 -0.270 0.000 0.755 42 L CB -0.620 41.103 42.059 -0.559 0.000 0.904 42 L HN 0.336 nan 8.230 nan 0.000 0.435 43 G N -1.357 107.467 108.800 0.040 0.000 2.728 43 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.294 43 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.294 43 G C 0.281 175.273 174.900 0.153 0.000 1.342 43 G CA -0.270 44.888 45.100 0.096 0.000 0.866 43 G HN 0.262 nan 8.290 nan 0.000 0.534 44 A N -1.064 121.819 122.820 0.104 0.000 2.238 44 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 44 A C 1.547 179.167 177.584 0.060 0.000 1.177 44 A CA 1.834 53.917 52.037 0.076 0.000 0.804 44 A CB -0.074 18.950 19.000 0.041 0.000 0.823 44 A HN 0.617 nan 8.150 nan 0.000 0.482 45 D N -1.308 119.139 120.400 0.079 0.000 2.342 45 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 45 D C -0.791 175.349 176.300 -0.267 0.000 1.101 45 D CA 0.232 54.191 54.000 -0.067 0.000 0.837 45 D CB -0.084 40.658 40.800 -0.097 0.000 0.938 45 D HN 0.326 nan 8.370 nan 0.000 0.508 46 F N 0.320 120.265 119.950 -0.008 0.000 2.563 46 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 46 F C 0.251 176.043 175.800 -0.013 0.000 1.076 46 F CA -1.079 56.915 58.000 -0.010 0.000 0.921 46 F CB 1.995 40.990 39.000 -0.008 0.000 1.209 46 F HN -0.357 nan 8.300 nan 0.000 0.462 47 E N 1.969 122.259 120.200 0.150 0.000 2.199 47 E HA 0.591 4.941 4.350 -0.000 0.000 0.265 47 E C -1.881 174.764 176.600 0.074 0.000 0.882 47 E CA -0.601 55.846 56.400 0.078 0.000 0.759 47 E CB 1.900 31.615 29.700 0.025 0.000 1.148 47 E HN 0.427 nan 8.360 nan 0.000 0.412 48 V N 6.190 126.130 119.914 0.043 0.000 2.427 48 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 48 V C 0.037 176.111 176.094 -0.035 0.000 1.034 48 V CA -0.536 61.771 62.300 0.012 0.000 0.893 48 V CB 1.311 33.132 31.823 -0.003 0.000 0.982 48 V HN 0.648 nan 8.190 nan 0.000 0.452 49 I N 4.246 124.780 120.570 -0.060 0.000 2.362 49 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 49 I C 0.110 176.173 176.117 -0.090 0.000 0.994 49 I CA -0.384 60.840 61.300 -0.126 0.000 1.158 49 I CB 1.516 39.352 38.000 -0.274 0.000 1.315 49 I HN 0.611 nan 8.210 nan 0.000 0.451 50 E N 6.738 126.892 120.200 -0.077 0.000 2.089 50 E HA 0.226 4.576 4.350 -0.000 0.000 0.284 50 E C -0.646 175.974 176.600 0.034 0.000 1.023 50 E CA -0.256 56.111 56.400 -0.055 0.000 0.819 50 E CB 0.957 30.603 29.700 -0.089 0.000 1.076 50 E HN 0.403 nan 8.360 nan 0.000 0.396 51 E N 2.504 122.755 120.200 0.085 0.000 3.898 51 E HA 0.189 4.539 4.350 -0.000 0.000 0.219 51 E C -0.488 176.133 176.600 0.035 0.000 1.207 51 E CA -0.319 56.181 56.400 0.166 0.000 1.240 51 E CB 1.285 31.214 29.700 0.382 0.000 1.239 51 E HN 0.554 nan 8.360 nan 0.000 0.422 52 G N 1.232 110.060 108.800 0.046 0.000 2.335 52 G HA2 0.471 4.431 3.960 -0.000 0.000 0.316 52 G HA3 0.471 4.431 3.960 -0.000 0.000 0.316 52 G C -0.840 174.078 174.900 0.030 0.000 1.129 52 G CA -0.449 44.666 45.100 0.025 0.000 0.899 52 G HN 0.154 nan 8.290 nan 0.000 0.448 53 L N 2.503 123.643 121.223 -0.137 0.000 2.319 53 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 53 L C 0.342 177.114 176.870 -0.164 0.000 1.005 53 L CA -0.478 54.238 54.840 -0.207 0.000 0.828 53 L CB 1.627 43.514 42.059 -0.287 0.000 1.227 53 L HN 0.395 nan 8.230 nan 0.000 0.415 54 S N 4.153 119.726 115.700 -0.213 0.000 2.558 54 S HA 0.427 4.897 4.470 -0.000 0.000 0.288 54 S C 1.159 175.727 174.600 -0.055 0.000 1.318 54 S CA 0.422 58.568 58.200 -0.090 0.000 1.056 54 S CB 0.685 63.846 63.200 -0.064 0.000 0.853 54 S HN 1.566 nan 8.310 nan 0.000 0.505 55 A N 1.668 124.482 122.820 -0.011 0.000 3.396 55 A HA -0.227 4.093 4.320 -0.000 0.000 0.267 55 A C 0.711 178.310 177.584 0.024 0.000 1.139 55 A CA 1.276 53.334 52.037 0.034 0.000 1.115 55 A CB -1.813 17.231 19.000 0.073 0.000 1.133 55 A HN 0.799 nan 8.150 nan 0.000 0.920 56 R N 1.093 121.570 120.500 -0.038 0.000 2.570 56 R HA 0.382 4.722 4.340 -0.000 0.000 0.277 56 R C 0.754 177.026 176.300 -0.047 0.000 1.039 56 R CA 0.911 56.971 56.100 -0.068 0.000 1.065 56 R CB 0.302 30.500 30.300 -0.171 0.000 0.964 56 R HN 0.744 nan 8.270 nan 0.000 0.428 57 T N 0.023 114.542 114.554 -0.057 0.000 2.936 57 T HA 0.164 4.514 4.350 -0.000 0.000 0.282 57 T C 1.513 176.183 174.700 -0.051 0.000 1.003 57 T CA -0.200 61.837 62.100 -0.104 0.000 1.005 57 T CB 1.581 70.290 68.868 -0.264 0.000 1.097 57 T HN 0.721 nan 8.240 nan 0.000 0.532 58 T N -0.123 114.405 114.554 -0.044 0.000 2.614 58 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 58 T C 1.102 175.816 174.700 0.024 0.000 1.055 58 T CA 1.568 63.681 62.100 0.020 0.000 1.162 58 T CB -0.586 68.293 68.868 0.018 0.000 0.863 58 T HN 0.901 nan 8.240 nan 0.000 0.414 59 N N 0.027 118.707 118.700 -0.034 0.000 2.453 59 N HA 0.227 4.967 4.740 -0.000 0.000 0.267 59 N C -1.140 174.339 175.510 -0.052 0.000 1.482 59 N CA -0.571 52.472 53.050 -0.013 0.000 0.841 59 N CB -0.495 37.995 38.487 0.005 0.000 1.408 59 N HN 0.535 nan 8.380 nan 0.000 0.490 60 I N 0.901 121.396 120.570 -0.126 0.000 2.465 60 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 60 I C -0.969 175.106 176.117 -0.071 0.000 1.014 60 I CA -0.450 60.763 61.300 -0.145 0.000 1.093 60 I CB 1.496 39.303 38.000 -0.321 0.000 1.267 60 I HN -0.055 nan 8.210 nan 0.000 0.431 61 D N 5.769 126.192 120.400 0.039 0.000 2.424 61 D HA 0.068 4.708 4.640 -0.000 0.000 0.244 61 D C -0.566 175.888 176.300 0.256 0.000 1.134 61 D CA 0.451 54.519 54.000 0.114 0.000 0.881 61 D CB 0.644 41.507 40.800 0.106 0.000 1.191 61 D HN 0.413 nan 8.370 nan 0.000 0.445 62 D N 2.048 122.619 120.400 0.284 0.000 2.280 62 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 62 D C -1.883 174.549 176.300 0.219 0.000 1.082 62 D CA -2.092 52.165 54.000 0.428 0.000 0.834 62 D CB 1.827 42.875 40.800 0.414 0.000 1.100 62 D HN -0.052 nan 8.370 nan 0.000 0.486 63 P HA -0.052 nan 4.420 nan 0.000 0.226 63 P C 1.136 178.441 177.300 0.009 0.000 1.153 63 P CA 0.963 64.097 63.100 0.057 0.000 0.777 63 P CB 0.164 31.870 31.700 0.010 0.000 0.794 64 T N -5.684 108.866 114.554 -0.007 0.000 3.081 64 T HA 0.063 4.413 4.350 -0.000 0.000 0.255 64 T C 0.307 175.018 174.700 0.019 0.000 1.113 64 T CA 0.193 62.279 62.100 -0.023 0.000 1.082 64 T CB -0.187 68.644 68.868 -0.062 0.000 0.939 64 T HN -0.079 nan 8.240 nan 0.000 0.506 65 D N 0.844 121.276 120.400 0.054 0.000 2.614 65 D HA 0.211 4.851 4.640 -0.000 0.000 0.203 65 D C -2.604 173.736 176.300 0.066 0.000 1.312 65 D CA -1.480 52.551 54.000 0.053 0.000 0.889 65 D CB 2.199 43.034 40.800 0.057 0.000 1.615 65 D HN -0.120 nan 8.370 nan 0.000 0.567 66 P HA 0.059 nan 4.420 nan 0.000 0.242 66 P C 0.736 178.074 177.300 0.063 0.000 1.197 66 P CA 0.165 63.301 63.100 0.061 0.000 0.765 66 P CB 0.379 32.110 31.700 0.051 0.000 0.936 67 R N -0.445 120.086 120.500 0.051 0.000 2.310 67 R HA 0.236 4.576 4.340 -0.000 0.000 0.202 67 R C 1.735 178.045 176.300 0.017 0.000 0.933 67 R CA 0.256 56.379 56.100 0.039 0.000 1.054 67 R CB -0.157 30.149 30.300 0.011 0.000 0.985 67 R HN 0.260 nan 8.270 nan 0.000 0.489 68 L N 0.321 121.565 121.223 0.036 0.000 2.640 68 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 68 L C 0.442 177.324 176.870 0.020 0.000 1.123 68 L CA -0.257 54.593 54.840 0.018 0.000 0.900 68 L CB -0.052 42.046 42.059 0.065 0.000 1.146 68 L HN 0.064 nan 8.230 nan 0.000 0.484 69 N N 1.363 120.093 118.700 0.050 0.000 2.402 69 N HA 0.062 4.802 4.740 -0.000 0.000 0.252 69 N C 1.088 176.664 175.510 0.109 0.000 1.118 69 N CA 0.280 53.365 53.050 0.058 0.000 0.945 69 N CB 1.819 40.347 38.487 0.068 0.000 1.147 69 N HN 0.125 nan 8.380 nan 0.000 0.495 70 G N 3.159 112.027 108.800 0.114 0.000 2.446 70 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 70 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 70 G C 1.285 176.393 174.900 0.346 0.000 1.168 70 G CA 0.996 46.263 45.100 0.278 0.000 0.771 70 G HN 0.683 nan 8.290 nan 0.000 0.551 71 A N 0.483 123.421 122.820 0.198 0.000 2.070 71 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 71 A C 2.622 180.282 177.584 0.127 0.000 1.159 71 A CA 2.039 54.157 52.037 0.133 0.000 0.656 71 A CB -0.371 18.675 19.000 0.077 0.000 0.800 71 A HN 0.300 nan 8.150 nan 0.000 0.453 72 S N -2.317 113.474 115.700 0.152 0.000 2.428 72 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 72 S C 1.648 176.363 174.600 0.193 0.000 1.014 72 S CA 1.288 59.574 58.200 0.143 0.000 0.957 72 S CB -0.334 62.949 63.200 0.138 0.000 0.784 72 S HN 0.770 nan 8.310 nan 0.000 0.499 73 Y N 0.670 121.038 120.300 0.113 0.000 2.522 73 Y HA 0.288 4.838 4.550 -0.000 0.000 0.277 73 Y C 1.777 177.717 175.900 0.067 0.000 1.104 73 Y CA 0.030 58.208 58.100 0.129 0.000 1.260 73 Y CB -0.192 38.403 38.460 0.225 0.000 1.151 73 Y HN 0.125 nan 8.280 nan 0.000 0.539 74 L N 1.715 123.052 121.223 0.191 0.000 2.012 74 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 74 L C -1.015 175.764 176.870 -0.153 0.000 1.073 74 L CA 2.075 56.807 54.840 -0.181 0.000 0.748 74 L CB -1.558 40.235 42.059 -0.443 0.000 0.891 74 L HN 0.049 nan 8.230 nan 0.000 0.431 75 P HA -0.109 nan 4.420 nan 0.000 0.215 75 P C 1.830 179.071 177.300 -0.100 0.000 1.153 75 P CA 1.750 64.802 63.100 -0.079 0.000 0.853 75 P CB -0.021 31.652 31.700 -0.044 0.000 0.788 76 S N -1.312 114.308 115.700 -0.134 0.000 2.382 76 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 76 S C 2.096 176.562 174.600 -0.223 0.000 1.027 76 S CA 1.234 59.325 58.200 -0.180 0.000 0.991 76 S CB -1.445 61.614 63.200 -0.234 0.000 0.823 76 S HN 0.280 nan 8.310 nan 0.000 0.469 77 C N 1.670 120.820 119.300 -0.250 0.000 2.446 77 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 77 C C 2.422 177.398 174.990 -0.023 0.000 1.275 77 C CA 0.453 59.395 59.018 -0.126 0.000 1.727 77 C CB -1.557 26.218 27.740 0.058 0.000 2.010 77 C HN 0.561 nan 8.230 nan 0.000 0.486 78 L N 1.292 122.485 121.223 -0.051 0.000 2.012 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 78 L C 2.983 179.841 176.870 -0.020 0.000 1.073 78 L CA 1.904 56.734 54.840 -0.017 0.000 0.748 78 L CB -0.753 41.278 42.059 -0.047 0.000 0.891 78 L HN 0.438 nan 8.230 nan 0.000 0.431 79 A N -0.970 121.817 122.820 -0.056 0.000 2.014 79 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 79 A C 2.334 179.870 177.584 -0.080 0.000 1.163 79 A CA 1.915 53.925 52.037 -0.046 0.000 0.652 79 A CB -0.719 18.253 19.000 -0.047 0.000 0.808 79 A HN 0.378 nan 8.150 nan 0.000 0.449 80 T N -0.711 113.741 114.554 -0.170 0.000 2.746 80 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 80 T C 1.520 176.022 174.700 -0.330 0.000 1.039 80 T CA 1.561 63.474 62.100 -0.311 0.000 1.142 80 T CB -0.333 68.218 68.868 -0.528 0.000 0.866 80 T HN 0.628 nan 8.240 nan 0.000 0.444 81 H N 0.022 119.082 119.070 -0.016 0.000 2.586 81 H HA 0.359 4.915 4.556 -0.000 0.000 0.273 81 H C 0.603 175.896 175.328 -0.059 0.000 0.997 81 H CA -0.204 55.832 56.048 -0.020 0.000 1.177 81 H CB -0.180 29.583 29.762 0.002 0.000 1.471 81 H HN 0.299 nan 8.280 nan 0.000 0.538 82 L N 3.767 124.998 121.223 0.012 0.000 2.506 82 L HA 0.033 4.373 4.340 -0.000 0.000 0.281 82 L C -1.656 175.074 176.870 -0.233 0.000 1.228 82 L CA -1.277 53.501 54.840 -0.104 0.000 0.850 82 L CB 0.039 42.091 42.059 -0.011 0.000 1.110 82 L HN -0.010 nan 8.230 nan 0.000 0.496 83 P HA 0.344 nan 4.420 nan 0.000 0.279 83 P C -1.092 176.041 177.300 -0.278 0.000 1.239 83 P CA -0.272 62.403 63.100 -0.709 0.000 0.789 83 P CB 1.366 32.396 31.700 -1.117 0.000 0.933 84 L N 2.071 123.192 121.223 -0.170 0.000 2.401 84 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 84 L C 0.917 177.765 176.870 -0.038 0.000 0.991 84 L CA -0.521 54.279 54.840 -0.065 0.000 0.818 84 L CB 2.522 44.572 42.059 -0.016 0.000 1.321 84 L HN 0.280 nan 8.230 nan 0.000 0.413 85 D N 1.318 121.713 120.400 -0.008 0.000 2.379 85 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 85 D C -0.310 176.015 176.300 0.042 0.000 1.006 85 D CA 0.819 54.829 54.000 0.017 0.000 0.893 85 D CB 1.518 42.331 40.800 0.023 0.000 1.019 85 D HN 0.106 nan 8.370 nan 0.000 0.503 86 L N 0.666 121.923 121.223 0.056 0.000 2.505 86 L HA 0.320 4.660 4.340 -0.000 0.000 0.259 86 L C -1.833 175.079 176.870 0.070 0.000 0.952 86 L CA -0.693 54.186 54.840 0.064 0.000 0.840 86 L CB 2.444 44.550 42.059 0.079 0.000 1.358 86 L HN -0.344 nan 8.230 nan 0.000 0.409 87 V N 5.598 125.555 119.914 0.072 0.000 2.409 87 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 87 V C 0.018 176.184 176.094 0.119 0.000 1.020 87 V CA -0.404 61.952 62.300 0.092 0.000 0.848 87 V CB 1.523 33.384 31.823 0.064 0.000 0.990 87 V HN 0.591 nan 8.190 nan 0.000 0.430 88 I N 6.064 126.732 120.570 0.163 0.000 2.315 88 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 88 I C -0.397 175.870 176.117 0.250 0.000 1.006 88 I CA -0.117 61.296 61.300 0.188 0.000 1.265 88 I CB 1.051 39.188 38.000 0.227 0.000 1.387 88 I HN 0.438 nan 8.210 nan 0.000 0.475 89 I N 7.412 128.113 120.570 0.218 0.000 2.382 89 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 89 I C -0.313 175.938 176.117 0.223 0.000 1.007 89 I CA -0.306 61.150 61.300 0.259 0.000 1.142 89 I CB 1.435 39.567 38.000 0.220 0.000 1.289 89 I HN 0.575 nan 8.210 nan 0.000 0.453 90 M N 8.436 128.183 119.600 0.246 0.000 2.023 90 M HA 0.587 5.066 4.480 -0.000 0.000 0.325 90 M C -1.805 174.612 176.300 0.195 0.000 0.963 90 M CA -0.195 55.241 55.300 0.226 0.000 0.928 90 M CB 0.767 33.502 32.600 0.226 0.000 1.429 90 M HN 0.541 nan 8.290 nan 0.000 0.404 91 L N 2.521 123.869 121.223 0.209 0.000 2.491 91 L HA 0.831 5.171 4.340 -0.000 0.000 0.254 91 L C 0.555 177.561 176.870 0.225 0.000 1.048 91 L CA -0.376 54.557 54.840 0.156 0.000 0.855 91 L CB 2.574 44.700 42.059 0.113 0.000 1.466 91 L HN 0.824 nan 8.230 nan 0.000 0.409 92 G N -0.799 108.087 108.800 0.143 0.000 2.545 92 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.195 92 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.195 92 G C 0.775 175.711 174.900 0.060 0.000 1.009 92 G CA 0.311 45.493 45.100 0.136 0.000 0.703 92 G HN 0.524 nan 8.290 nan 0.000 0.479 93 T N 1.639 116.223 114.554 0.051 0.000 2.684 93 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 93 T C 2.163 176.953 174.700 0.149 0.000 1.036 93 T CA 1.582 63.710 62.100 0.046 0.000 1.148 93 T CB -0.284 68.568 68.868 -0.027 0.000 0.863 93 T HN 0.381 nan 8.240 nan 0.000 0.436 94 N N 1.258 120.024 118.700 0.109 0.000 2.244 94 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 94 N C 1.323 176.873 175.510 0.065 0.000 1.016 94 N CA 1.153 54.272 53.050 0.114 0.000 0.866 94 N CB -0.345 38.190 38.487 0.080 0.000 0.980 94 N HN 0.439 nan 8.380 nan 0.000 0.430 95 D N -0.462 119.914 120.400 -0.041 0.000 2.263 95 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 95 D C 1.790 178.103 176.300 0.022 0.000 0.971 95 D CA 1.069 54.984 54.000 -0.142 0.000 0.867 95 D CB -0.303 40.415 40.800 -0.136 0.000 0.929 95 D HN 0.400 nan 8.370 nan 0.000 0.492 96 T N -2.245 112.345 114.554 0.059 0.000 3.148 96 T HA 0.043 4.393 4.350 -0.000 0.000 0.253 96 T C 0.730 175.435 174.700 0.009 0.000 1.134 96 T CA -0.269 61.868 62.100 0.062 0.000 1.051 96 T CB -0.095 68.827 68.868 0.089 0.000 0.959 96 T HN -0.092 nan 8.240 nan 0.000 0.525 97 K N 0.878 121.187 120.400 -0.152 0.000 2.485 97 K HA 0.431 4.751 4.320 -0.000 0.000 0.277 97 K C 1.565 177.903 176.600 -0.437 0.000 0.990 97 K CA 0.068 56.026 56.287 -0.548 0.000 0.994 97 K CB 0.506 32.399 32.500 -1.011 0.000 0.906 97 K HN 0.190 nan 8.250 nan 0.000 0.488 98 A N 3.189 125.806 122.820 -0.338 0.000 1.908 98 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 98 A C 1.928 179.416 177.584 -0.160 0.000 1.181 98 A CA 1.679 53.612 52.037 -0.172 0.000 0.627 98 A CB -0.919 18.016 19.000 -0.108 0.000 0.818 98 A HN 0.899 nan 8.150 nan 0.000 0.445 99 Y N -3.073 117.048 120.300 -0.299 0.000 2.333 99 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 99 Y C 1.854 177.608 175.900 -0.243 0.000 1.144 99 Y CA 0.907 58.820 58.100 -0.311 0.000 1.228 99 Y CB -0.981 37.222 38.460 -0.427 0.000 0.985 99 Y HN 0.221 nan 8.280 nan 0.000 0.542 100 F N 0.685 120.502 119.950 -0.222 0.000 2.502 100 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 100 F C 1.001 176.761 175.800 -0.067 0.000 1.111 100 F CA 0.664 58.585 58.000 -0.130 0.000 1.445 100 F CB -0.166 38.701 39.000 -0.223 0.000 1.081 100 F HN -0.133 nan 8.300 nan 0.000 0.558 101 R N 0.543 121.092 120.500 0.082 0.000 3.516 101 R HA -0.196 4.144 4.340 -0.000 0.000 0.271 101 R C -0.379 175.952 176.300 0.051 0.000 1.098 101 R CA 0.265 56.395 56.100 0.050 0.000 0.732 101 R CB -1.810 28.518 30.300 0.047 0.000 1.152 101 R HN 0.294 nan 8.270 nan 0.000 0.455 102 R N 0.660 121.192 120.500 0.053 0.000 2.428 102 R HA 0.232 4.572 4.340 -0.000 0.000 0.294 102 R C 0.788 177.093 176.300 0.009 0.000 1.000 102 R CA 0.025 56.140 56.100 0.025 0.000 0.960 102 R CB 1.259 31.561 30.300 0.004 0.000 1.076 102 R HN 0.189 nan 8.270 nan 0.000 0.475 103 T N -0.254 114.302 114.554 0.002 0.000 2.849 103 T HA 0.201 4.551 4.350 -0.000 0.000 0.284 103 T C -1.844 172.852 174.700 -0.008 0.000 1.004 103 T CA -1.726 60.370 62.100 -0.006 0.000 1.021 103 T CB 1.248 70.111 68.868 -0.008 0.000 1.013 103 T HN 0.239 nan 8.240 nan 0.000 0.527 104 P HA -0.080 nan 4.420 nan 0.000 0.216 104 P C 1.684 178.987 177.300 0.004 0.000 1.150 104 P CA 0.379 63.466 63.100 -0.021 0.000 0.843 104 P CB -0.078 31.595 31.700 -0.045 0.000 0.787 105 L N 0.105 121.326 121.223 -0.004 0.000 2.012 105 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 105 L C 1.610 178.486 176.870 0.008 0.000 1.073 105 L CA 2.106 56.946 54.840 -0.001 0.000 0.748 105 L CB -1.432 40.616 42.059 -0.018 0.000 0.891 105 L HN -0.118 nan 8.230 nan 0.000 0.431 106 D N -0.218 120.184 120.400 0.003 0.000 2.123 106 D HA -0.215 4.424 4.640 -0.000 0.000 0.196 106 D C 2.307 178.614 176.300 0.012 0.000 0.992 106 D CA 2.049 56.049 54.000 0.000 0.000 0.833 106 D CB -0.149 40.648 40.800 -0.006 0.000 0.954 106 D HN 0.479 nan 8.370 nan 0.000 0.455 107 I N 1.148 121.739 120.570 0.034 0.000 2.202 107 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 107 I C 2.561 178.774 176.117 0.160 0.000 1.091 107 I CA 0.926 62.274 61.300 0.079 0.000 1.368 107 I CB -0.294 37.758 38.000 0.087 0.000 1.058 107 I HN -0.091 nan 8.210 nan 0.000 0.410 108 A N 1.087 124.028 122.820 0.203 0.000 1.940 108 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 108 A C 2.312 179.914 177.584 0.030 0.000 1.176 108 A CA 1.530 53.677 52.037 0.184 0.000 0.631 108 A CB -0.890 18.210 19.000 0.166 0.000 0.814 108 A HN 0.395 nan 8.150 nan 0.000 0.446 109 L N -0.837 120.396 121.223 0.016 0.000 2.083 109 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 109 L C 2.834 179.698 176.870 -0.010 0.000 1.083 109 L CA 1.020 55.854 54.840 -0.010 0.000 0.752 109 L CB -0.745 41.306 42.059 -0.015 0.000 0.899 109 L HN 0.491 nan 8.230 nan 0.000 0.433 110 G N -0.324 108.474 108.800 -0.003 0.000 2.421 110 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.216 110 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.216 110 G C 1.552 176.445 174.900 -0.012 0.000 1.171 110 G CA 0.972 46.069 45.100 -0.006 0.000 0.775 110 G HN 0.202 nan 8.290 nan 0.000 0.543 111 M N 2.303 121.876 119.600 -0.045 0.000 2.149 111 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 111 M C 2.752 179.000 176.300 -0.087 0.000 1.064 111 M CA 2.094 57.318 55.300 -0.126 0.000 1.102 111 M CB -0.523 31.823 32.600 -0.424 0.000 1.369 111 M HN 0.329 nan 8.290 nan 0.000 0.408 112 S N -0.974 114.688 115.700 -0.062 0.000 2.383 112 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 112 S C 1.874 176.471 174.600 -0.005 0.000 1.030 112 S CA 1.549 59.734 58.200 -0.026 0.000 1.002 112 S CB -1.312 61.879 63.200 -0.015 0.000 0.829 112 S HN 0.375 nan 8.310 nan 0.000 0.467 113 V N 2.234 122.146 119.914 -0.003 0.000 2.343 113 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 113 V C 2.612 178.711 176.094 0.008 0.000 1.051 113 V CA 1.945 64.250 62.300 0.007 0.000 1.036 113 V CB -0.847 30.982 31.823 0.011 0.000 0.654 113 V HN 0.502 nan 8.190 nan 0.000 0.451 114 L N -0.610 120.620 121.223 0.012 0.000 2.046 114 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 114 L C 2.496 179.365 176.870 -0.001 0.000 1.077 114 L CA 1.088 55.936 54.840 0.013 0.000 0.747 114 L CB -0.799 41.294 42.059 0.057 0.000 0.896 114 L HN 0.189 nan 8.230 nan 0.000 0.432 115 V N -0.333 119.582 119.914 0.001 0.000 2.287 115 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 115 V C 2.593 178.693 176.094 0.010 0.000 1.053 115 V CA 2.459 64.764 62.300 0.008 0.000 1.027 115 V CB -0.791 31.038 31.823 0.010 0.000 0.646 115 V HN 0.481 nan 8.190 nan 0.000 0.447 116 T N -0.686 113.875 114.554 0.012 0.000 2.788 116 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 116 T C 1.919 176.621 174.700 0.004 0.000 1.044 116 T CA 1.601 63.710 62.100 0.014 0.000 1.139 116 T CB -0.261 68.618 68.868 0.019 0.000 0.867 116 T HN 0.558 nan 8.240 nan 0.000 0.454 117 Q N 0.205 120.001 119.800 -0.006 0.000 2.096 117 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 117 Q C 2.542 178.527 176.000 -0.026 0.000 0.982 117 Q CA 1.218 57.009 55.803 -0.020 0.000 0.850 117 Q CB -0.372 28.344 28.738 -0.037 0.000 0.901 117 Q HN 0.371 nan 8.270 nan 0.000 0.422 118 V N 1.004 120.904 119.914 -0.024 0.000 2.307 118 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 118 V C 2.141 178.235 176.094 0.000 0.000 1.045 118 V CA 1.490 63.780 62.300 -0.017 0.000 1.024 118 V CB -0.497 31.321 31.823 -0.007 0.000 0.651 118 V HN 0.356 nan 8.190 nan 0.000 0.449 119 L N 0.764 121.991 121.223 0.007 0.000 2.191 119 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 119 L C 2.217 179.093 176.870 0.011 0.000 1.103 119 L CA 1.843 56.691 54.840 0.013 0.000 0.769 119 L CB -0.812 41.257 42.059 0.016 0.000 0.908 119 L HN 0.583 nan 8.230 nan 0.000 0.438 120 T N -4.993 109.565 114.554 0.007 0.000 3.186 120 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 120 T C 1.436 176.139 174.700 0.005 0.000 1.029 120 T CA 0.312 62.416 62.100 0.006 0.000 0.916 120 T CB 0.068 68.939 68.868 0.005 0.000 1.041 120 T HN 0.282 nan 8.240 nan 0.000 0.562 121 S N 0.602 116.305 115.700 0.005 0.000 2.593 121 S HA 0.513 4.983 4.470 -0.000 0.000 0.217 121 S C 1.164 175.776 174.600 0.021 0.000 0.966 121 S CA -0.231 57.973 58.200 0.006 0.000 0.914 121 S CB -0.444 62.755 63.200 -0.002 0.000 0.776 121 S HN 0.765 nan 8.310 nan 0.000 0.523 122 A N 0.858 123.694 122.820 0.026 0.000 2.531 122 A HA 0.497 4.817 4.320 -0.000 0.000 0.236 122 A C 1.632 179.241 177.584 0.041 0.000 1.062 122 A CA 0.377 52.438 52.037 0.042 0.000 0.760 122 A CB -1.024 17.997 19.000 0.034 0.000 0.995 122 A HN 1.526 nan 8.150 nan 0.000 0.501 123 G N 1.071 109.910 108.800 0.064 0.000 2.347 123 G HA2 0.059 4.019 3.960 -0.000 0.000 0.247 123 G HA3 0.059 4.019 3.960 -0.000 0.000 0.247 123 G C 1.881 176.814 174.900 0.055 0.000 1.037 123 G CA 1.015 46.144 45.100 0.048 0.000 0.622 123 G HN 2.971 nan 8.290 nan 0.000 0.521 124 G N -1.107 107.722 108.800 0.049 0.000 2.611 124 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.301 124 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.301 124 G C 0.320 175.229 174.900 0.017 0.000 1.233 124 G CA 1.322 46.443 45.100 0.036 0.000 0.993 124 G HN 1.641 nan 8.290 nan 0.000 0.553 125 V N 1.627 121.550 119.914 0.014 0.000 2.318 125 V HA 0.571 4.691 4.120 -0.000 0.000 0.271 125 V C 1.363 177.458 176.094 0.002 0.000 1.030 125 V CA 1.096 63.397 62.300 0.002 0.000 0.844 125 V CB 0.035 31.854 31.823 -0.007 0.000 1.015 125 V HN 2.668 nan 8.190 nan 0.000 0.460 126 G N 3.771 112.566 108.800 -0.007 0.000 2.143 126 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 126 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 126 G C 0.302 175.177 174.900 -0.041 0.000 0.991 126 G CA 0.521 45.608 45.100 -0.020 0.000 0.689 126 G HN 1.094 nan 8.290 nan 0.000 0.522 127 T N -3.802 110.726 114.554 -0.043 0.000 2.927 127 T HA 0.695 5.044 4.350 -0.000 0.000 0.286 127 T C 1.270 175.887 174.700 -0.138 0.000 1.040 127 T CA 0.804 62.828 62.100 -0.126 0.000 1.010 127 T CB 1.736 70.541 68.868 -0.106 0.000 1.177 127 T HN 0.899 nan 8.240 nan 0.000 0.546 128 T N -1.839 112.547 114.554 -0.280 0.000 3.122 128 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 128 T C 0.103 174.725 174.700 -0.129 0.000 1.067 128 T CA -0.405 61.574 62.100 -0.200 0.000 0.966 128 T CB -0.941 67.792 68.868 -0.224 0.000 1.002 128 T HN 0.624 nan 8.240 nan 0.000 0.542 129 Y N 3.037 123.336 120.300 -0.002 0.000 2.336 129 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 129 Y C -1.735 174.166 175.900 0.001 0.000 1.211 129 Y CA -2.676 55.424 58.100 0.000 0.000 1.346 129 Y CB 0.741 39.202 38.460 0.003 0.000 1.271 129 Y HN 0.101 nan 8.280 nan 0.000 0.538 130 P HA 0.166 nan 4.420 nan 0.000 0.276 130 P C -1.141 176.205 177.300 0.076 0.000 1.261 130 P CA -0.522 62.638 63.100 0.100 0.000 0.800 130 P CB 0.774 32.520 31.700 0.077 0.000 1.066 131 A N 2.170 125.020 122.820 0.050 0.000 2.477 131 A HA 0.406 4.726 4.320 -0.000 0.000 0.246 131 A C -1.810 175.792 177.584 0.029 0.000 1.078 131 A CA -0.984 51.073 52.037 0.034 0.000 0.770 131 A CB -1.340 17.676 19.000 0.026 0.000 1.011 131 A HN 0.439 nan 8.150 nan 0.000 0.494 132 P HA 0.181 nan 4.420 nan 0.000 0.272 132 P C -0.405 176.913 177.300 0.029 0.000 1.240 132 P CA -0.243 62.871 63.100 0.024 0.000 0.791 132 P CB 0.565 32.278 31.700 0.022 0.000 0.978 133 K N -0.211 120.209 120.400 0.035 0.000 2.149 133 K HA 0.397 4.717 4.320 -0.000 0.000 0.245 133 K C -0.292 176.335 176.600 0.045 0.000 1.024 133 K CA -0.533 55.778 56.287 0.039 0.000 0.899 133 K CB 0.465 32.990 32.500 0.043 0.000 1.038 133 K HN 0.172 nan 8.250 nan 0.000 0.496 134 V N 2.639 122.583 119.914 0.050 0.000 2.656 134 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 134 V C -1.773 174.364 176.094 0.071 0.000 1.051 134 V CA -0.991 61.344 62.300 0.059 0.000 0.893 134 V CB 1.729 33.582 31.823 0.051 0.000 0.999 134 V HN 0.506 nan 8.190 nan 0.000 0.426 135 L N 7.392 128.664 121.223 0.081 0.000 2.319 135 L HA 0.655 4.994 4.340 -0.000 0.000 0.281 135 L C -0.621 176.313 176.870 0.108 0.000 1.005 135 L CA 0.014 54.905 54.840 0.086 0.000 0.828 135 L CB 1.685 43.778 42.059 0.056 0.000 1.227 135 L HN 0.485 nan 8.230 nan 0.000 0.415 136 V N 6.129 126.127 119.914 0.141 0.000 2.461 136 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 136 V C -0.138 176.070 176.094 0.189 0.000 1.047 136 V CA -0.396 62.005 62.300 0.167 0.000 0.955 136 V CB 1.388 33.334 31.823 0.205 0.000 0.988 136 V HN 0.534 nan 8.190 nan 0.000 0.471 137 V N 4.779 124.805 119.914 0.185 0.000 2.407 137 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 137 V C 0.224 176.504 176.094 0.310 0.000 1.018 137 V CA -0.601 61.778 62.300 0.132 0.000 0.842 137 V CB 2.091 33.971 31.823 0.094 0.000 0.996 137 V HN 0.977 nan 8.190 nan 0.000 0.426 138 S N 6.723 122.614 115.700 0.319 0.000 2.528 138 S HA 0.487 4.957 4.470 -0.000 0.000 0.277 138 S C -2.196 172.438 174.600 0.057 0.000 1.297 138 S CA -1.113 57.226 58.200 0.232 0.000 1.052 138 S CB 1.022 64.295 63.200 0.122 0.000 0.917 138 S HN 0.602 nan 8.310 nan 0.000 0.492 139 P HA 0.361 nan 4.420 nan 0.000 0.274 139 P C -2.783 174.511 177.300 -0.011 0.000 1.246 139 P CA -1.730 61.400 63.100 0.050 0.000 0.795 139 P CB -0.745 30.991 31.700 0.058 0.000 1.006 140 P HA 0.246 nan 4.420 nan 0.000 0.272 140 P C -2.347 174.923 177.300 -0.050 0.000 1.223 140 P CA -1.313 61.763 63.100 -0.039 0.000 0.784 140 P CB -1.360 30.324 31.700 -0.027 0.000 0.923 141 P HA 0.046 nan 4.420 nan 0.000 0.266 141 P C -0.121 177.117 177.300 -0.103 0.000 1.195 141 P CA 0.325 63.372 63.100 -0.089 0.000 0.768 141 P CB 0.250 31.900 31.700 -0.083 0.000 0.838 142 L N 1.393 122.528 121.223 -0.147 0.000 2.482 142 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 142 L C 0.954 177.732 176.870 -0.154 0.000 1.228 142 L CA 0.050 54.763 54.840 -0.211 0.000 0.827 142 L CB -0.007 41.862 42.059 -0.317 0.000 1.099 142 L HN 0.415 nan 8.230 nan 0.000 0.494 143 A N 2.471 125.194 122.820 -0.163 0.000 2.344 143 A HA 0.807 5.127 4.320 -0.000 0.000 0.307 143 A C -2.567 174.957 177.584 -0.100 0.000 1.151 143 A CA -1.782 50.193 52.037 -0.103 0.000 0.842 143 A CB 0.896 19.853 19.000 -0.072 0.000 1.350 143 A HN 0.426 nan 8.150 nan 0.000 0.459 144 P HA 0.279 nan 4.420 nan 0.000 0.268 144 P C -0.873 176.418 177.300 -0.015 0.000 1.205 144 P CA 0.637 63.720 63.100 -0.029 0.000 0.771 144 P CB 0.276 31.971 31.700 -0.007 0.000 0.858 145 M N 5.387 124.995 119.600 0.013 0.000 2.125 145 M HA 0.305 4.785 4.480 -0.000 0.000 0.321 145 M C -1.752 174.628 176.300 0.132 0.000 0.983 145 M CA -1.787 53.553 55.300 0.066 0.000 0.934 145 M CB 2.348 34.994 32.600 0.077 0.000 1.542 145 M HN 0.188 nan 8.290 nan 0.000 0.424 146 P HA -0.084 nan 4.420 nan 0.000 0.229 146 P C -0.088 177.317 177.300 0.175 0.000 1.160 146 P CA 1.034 64.219 63.100 0.142 0.000 0.777 146 P CB 0.039 31.814 31.700 0.125 0.000 0.814 147 H N 1.463 120.662 119.070 0.215 0.000 2.620 147 H HA 0.124 4.680 4.556 -0.000 0.000 0.313 147 H C -1.415 174.036 175.328 0.205 0.000 1.075 147 H CA -1.895 54.283 56.048 0.216 0.000 1.397 147 H CB 1.414 31.335 29.762 0.264 0.000 1.446 147 H HN -0.127 nan 8.280 nan 0.000 0.493 148 P HA -0.185 nan 4.420 nan 0.000 0.218 148 P C 1.786 179.298 177.300 0.353 0.000 1.148 148 P CA 1.132 64.346 63.100 0.190 0.000 0.822 148 P CB 0.027 31.774 31.700 0.078 0.000 0.784 149 W N -0.025 121.519 121.300 0.406 0.000 2.407 149 W HA -0.086 4.574 4.660 0.000 0.000 0.305 149 W C 1.935 178.577 176.519 0.205 0.000 1.196 149 W CA 0.614 58.072 57.345 0.189 0.000 1.311 149 W CB -0.834 28.636 29.460 0.017 0.000 1.135 149 W HN -0.149 nan 8.180 nan 0.000 0.514 150 F N 1.327 121.402 119.950 0.209 0.000 2.126 150 F HA -0.308 4.219 4.527 0.000 0.000 0.299 150 F C 2.725 178.579 175.800 0.089 0.000 1.096 150 F CA 1.603 59.674 58.000 0.119 0.000 1.255 150 F CB -0.524 38.596 39.000 0.200 0.000 0.997 150 F HN -0.052 nan 8.300 nan 0.000 0.479 151 Q N 0.378 120.342 119.800 0.273 0.000 2.061 151 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 151 Q C 2.289 178.314 176.000 0.042 0.000 0.984 151 Q CA 1.645 57.535 55.803 0.146 0.000 0.846 151 Q CB -0.379 28.430 28.738 0.118 0.000 0.902 151 Q HN 0.487 nan 8.270 nan 0.000 0.421 152 L N 0.535 121.722 121.223 -0.060 0.000 1.994 152 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 152 L C 2.495 179.186 176.870 -0.298 0.000 1.071 152 L CA 1.226 55.951 54.840 -0.191 0.000 0.745 152 L CB -0.580 41.310 42.059 -0.281 0.000 0.892 152 L HN 0.378 nan 8.230 nan 0.000 0.431 153 I N -4.358 115.918 120.570 -0.490 0.000 2.676 153 I HA -0.187 3.983 4.170 -0.000 0.000 0.259 153 I C 1.551 177.416 176.117 -0.419 0.000 1.194 153 I CA 1.374 62.378 61.300 -0.493 0.000 1.473 153 I CB -0.278 37.359 38.000 -0.606 0.000 1.096 153 I HN 0.013 nan 8.210 nan 0.000 0.443 154 F N 1.978 121.844 119.950 -0.140 0.000 2.639 154 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 154 F C 1.099 176.841 175.800 -0.096 0.000 1.109 154 F CA -0.490 57.441 58.000 -0.116 0.000 1.335 154 F CB 0.057 38.987 39.000 -0.116 0.000 1.014 154 F HN 0.107 nan 8.300 nan 0.000 0.537 155 E N 0.455 120.668 120.200 0.023 0.000 2.480 155 E HA 0.213 4.562 4.350 -0.000 0.000 0.258 155 E C 1.330 177.934 176.600 0.008 0.000 0.984 155 E CA 0.988 57.395 56.400 0.011 0.000 0.930 155 E CB 0.279 29.967 29.700 -0.020 0.000 0.936 155 E HN 0.538 nan 8.360 nan 0.000 0.466 156 G N 2.923 111.732 108.800 0.014 0.000 2.225 156 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 156 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 156 G C 0.859 175.769 174.900 0.016 0.000 0.988 156 G CA 0.396 45.499 45.100 0.006 0.000 0.625 156 G HN 0.782 nan 8.290 nan 0.000 0.527 157 G N 0.119 108.952 108.800 0.055 0.000 2.403 157 G HA2 0.124 4.084 3.960 -0.000 0.000 0.216 157 G HA3 0.124 4.084 3.960 -0.000 0.000 0.216 157 G C 1.256 176.160 174.900 0.006 0.000 1.154 157 G CA 1.472 46.623 45.100 0.085 0.000 0.784 157 G HN 0.586 nan 8.290 nan 0.000 0.538 158 E N -0.103 120.081 120.200 -0.026 0.000 2.070 158 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 158 E C 2.447 179.016 176.600 -0.051 0.000 1.004 158 E CA 1.419 57.781 56.400 -0.063 0.000 0.805 158 E CB -0.111 29.552 29.700 -0.061 0.000 0.744 158 E HN 0.414 nan 8.360 nan 0.000 0.451 159 Q N 1.237 121.016 119.800 -0.034 0.000 2.084 159 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 159 Q C 1.661 177.636 176.000 -0.041 0.000 0.978 159 Q CA 1.764 57.546 55.803 -0.035 0.000 0.844 159 Q CB 0.105 28.828 28.738 -0.025 0.000 0.898 159 Q HN 0.091 nan 8.270 nan 0.000 0.426 160 K N -0.821 119.558 120.400 -0.035 0.000 2.103 160 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 160 K C 2.109 178.667 176.600 -0.069 0.000 1.052 160 K CA 1.536 57.798 56.287 -0.043 0.000 0.945 160 K CB -0.191 32.294 32.500 -0.024 0.000 0.722 160 K HN 0.478 nan 8.250 nan 0.000 0.443 161 T N -0.735 113.777 114.554 -0.070 0.000 2.881 161 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 161 T C 2.069 176.704 174.700 -0.108 0.000 1.068 161 T CA 1.706 63.747 62.100 -0.099 0.000 1.131 161 T CB -0.823 67.985 68.868 -0.100 0.000 0.871 161 T HN 0.311 nan 8.240 nan 0.000 0.479 162 T N -0.118 114.383 114.554 -0.088 0.000 3.007 162 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 162 T C 1.622 176.268 174.700 -0.091 0.000 1.107 162 T CA 0.753 62.803 62.100 -0.083 0.000 1.118 162 T CB -0.241 68.587 68.868 -0.066 0.000 0.889 162 T HN 0.333 nan 8.240 nan 0.000 0.506 163 E N 0.773 120.913 120.200 -0.100 0.000 2.474 163 E HA 0.272 4.622 4.350 -0.000 0.000 0.194 163 E C 2.047 178.551 176.600 -0.161 0.000 1.041 163 E CA 0.031 56.367 56.400 -0.107 0.000 0.874 163 E CB -0.117 29.532 29.700 -0.085 0.000 0.914 163 E HN 0.529 nan 8.360 nan 0.000 0.498 164 L N 0.457 121.542 121.223 -0.230 0.000 2.141 164 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 164 L C 2.449 179.081 176.870 -0.396 0.000 1.094 164 L CA 1.011 55.581 54.840 -0.450 0.000 0.763 164 L CB -0.533 41.145 42.059 -0.635 0.000 0.908 164 L HN 0.052 nan 8.230 nan 0.000 0.437 165 A N 0.371 123.086 122.820 -0.175 0.000 1.902 165 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 165 A C 2.450 179.947 177.584 -0.144 0.000 1.181 165 A CA 1.875 53.911 52.037 -0.001 0.000 0.623 165 A CB -0.566 18.470 19.000 0.060 0.000 0.818 165 A HN 0.357 nan 8.150 nan 0.000 0.443 166 R N -0.033 120.386 120.500 -0.136 0.000 2.070 166 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 166 R C 2.138 178.349 176.300 -0.148 0.000 1.137 166 R CA 2.289 58.306 56.100 -0.140 0.000 0.945 166 R CB -0.521 29.722 30.300 -0.095 0.000 0.845 166 R HN 0.507 nan 8.270 nan 0.000 0.430 167 V N -1.647 118.201 119.914 -0.110 0.000 2.453 167 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 167 V C 1.977 178.107 176.094 0.059 0.000 1.048 167 V CA 1.108 63.387 62.300 -0.036 0.000 1.049 167 V CB -0.983 30.836 31.823 -0.006 0.000 0.672 167 V HN 0.201 nan 8.190 nan 0.000 0.457 168 Y N 1.373 121.574 120.300 -0.165 0.000 2.242 168 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 168 Y C 3.225 178.837 175.900 -0.480 0.000 1.137 168 Y CA 1.072 59.068 58.100 -0.174 0.000 1.181 168 Y CB -1.167 37.314 38.460 0.036 0.000 0.989 168 Y HN 0.399 nan 8.280 nan 0.000 0.527 169 S N -0.156 115.085 115.700 -0.765 0.000 2.368 169 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 169 S C 2.318 176.725 174.600 -0.322 0.000 1.030 169 S CA 1.164 58.816 58.200 -0.912 0.000 0.999 169 S CB -0.426 62.265 63.200 -0.848 0.000 0.844 169 S HN 0.427 nan 8.310 nan 0.000 0.459 170 A N 1.272 123.977 122.820 -0.192 0.000 1.898 170 A HA 0.034 4.353 4.320 -0.000 0.000 0.216 170 A C 2.143 179.719 177.584 -0.012 0.000 1.181 170 A CA 1.587 53.578 52.037 -0.075 0.000 0.620 170 A CB -0.888 18.072 19.000 -0.067 0.000 0.819 170 A HN 0.573 nan 8.150 nan 0.000 0.442 171 L N -0.070 121.139 121.223 -0.022 0.000 2.017 171 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 171 L C 2.639 179.557 176.870 0.080 0.000 1.073 171 L CA 2.395 57.247 54.840 0.021 0.000 0.745 171 L CB -0.842 41.213 42.059 -0.006 0.000 0.894 171 L HN 0.328 nan 8.230 nan 0.000 0.432 172 A N -1.484 121.358 122.820 0.038 0.000 1.902 172 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 172 A C 2.532 180.171 177.584 0.091 0.000 1.181 172 A CA 2.005 54.092 52.037 0.083 0.000 0.623 172 A CB -1.219 17.864 19.000 0.138 0.000 0.818 172 A HN 0.572 nan 8.150 nan 0.000 0.443 173 S N -1.627 114.114 115.700 0.068 0.000 2.368 173 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 173 S C 1.772 176.436 174.600 0.108 0.000 1.030 173 S CA 1.626 59.870 58.200 0.074 0.000 0.999 173 S CB -0.517 62.714 63.200 0.050 0.000 0.844 173 S HN 0.569 nan 8.310 nan 0.000 0.459 174 F N 1.593 121.536 119.950 -0.011 0.000 2.134 174 F HA 0.064 4.590 4.527 -0.000 0.000 0.299 174 F C 2.097 177.897 175.800 -0.000 0.000 1.097 174 F CA 1.602 59.598 58.000 -0.007 0.000 1.264 174 F CB -0.160 38.834 39.000 -0.011 0.000 1.001 174 F HN 0.209 nan 8.300 nan 0.000 0.479 175 M N 0.177 119.881 119.600 0.174 0.000 2.618 175 M HA -0.020 4.460 4.480 -0.000 0.000 0.240 175 M C -0.087 176.222 176.300 0.014 0.000 1.123 175 M CA 0.507 55.853 55.300 0.077 0.000 1.060 175 M CB 0.054 32.729 32.600 0.124 0.000 1.535 175 M HN -0.105 nan 8.290 nan 0.000 0.507 176 K N 0.568 120.974 120.400 0.010 0.000 3.150 176 K HA -0.114 4.206 4.320 -0.000 0.000 0.267 176 K C -0.733 175.886 176.600 0.033 0.000 1.028 176 K CA 0.530 56.821 56.287 0.007 0.000 0.753 176 K CB -2.695 29.787 32.500 -0.030 0.000 1.288 176 K HN 0.474 nan 8.250 nan 0.000 0.473 177 V N -3.076 116.875 119.914 0.061 0.000 2.914 177 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 177 V C -2.289 173.872 176.094 0.113 0.000 1.084 177 V CA -2.356 59.989 62.300 0.076 0.000 0.963 177 V CB 2.340 34.206 31.823 0.073 0.000 1.025 177 V HN -0.063 nan 8.190 nan 0.000 0.432 178 P HA 0.364 nan 4.420 nan 0.000 0.272 178 P C -1.229 176.208 177.300 0.228 0.000 1.223 178 P CA 0.181 63.369 63.100 0.147 0.000 0.784 178 P CB 0.449 32.207 31.700 0.097 0.000 0.923 179 F N 2.744 122.756 119.950 0.103 0.000 2.576 179 F HA 0.704 5.231 4.527 0.000 0.000 0.313 179 F C -1.960 173.963 175.800 0.205 0.000 1.078 179 F CA -1.321 56.757 58.000 0.130 0.000 0.921 179 F CB 1.557 40.618 39.000 0.102 0.000 1.232 179 F HN 0.201 nan 8.300 nan 0.000 0.459 180 F N 4.618 123.852 119.950 -1.194 0.000 2.596 180 F HA 0.356 4.882 4.527 -0.000 0.000 0.311 180 F C -1.569 173.519 175.800 -1.188 0.000 1.116 180 F CA -0.754 56.658 58.000 -0.980 0.000 0.957 180 F CB 1.255 39.995 39.000 -0.432 0.000 1.250 180 F HN 0.489 nan 8.300 nan 0.000 0.444 181 D N 4.458 123.921 120.400 -1.562 0.000 2.359 181 D HA 0.451 5.090 4.640 -0.000 0.000 0.230 181 D C 0.776 176.486 176.300 -0.984 0.000 1.118 181 D CA 0.282 53.753 54.000 -0.882 0.000 0.844 181 D CB 1.793 42.362 40.800 -0.385 0.000 1.059 181 D HN 0.707 nan 8.370 nan 0.000 0.493 182 A N 3.308 125.821 122.820 -0.511 0.000 1.978 182 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 182 A C 2.028 179.442 177.584 -0.283 0.000 1.170 182 A CA 1.593 53.450 52.037 -0.300 0.000 0.636 182 A CB -0.735 18.180 19.000 -0.142 0.000 0.810 182 A HN 0.636 nan 8.150 nan 0.000 0.448 183 G N -0.163 108.489 108.800 -0.247 0.000 2.498 183 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 183 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 183 G C 1.716 176.497 174.900 -0.198 0.000 1.119 183 G CA 1.403 46.391 45.100 -0.187 0.000 0.766 183 G HN 0.852 nan 8.290 nan 0.000 0.552 184 S N -0.084 115.447 115.700 -0.282 0.000 2.489 184 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 184 S C 1.968 176.471 174.600 -0.161 0.000 0.995 184 S CA 1.273 59.334 58.200 -0.231 0.000 0.934 184 S CB 0.117 63.127 63.200 -0.317 0.000 0.771 184 S HN 0.680 nan 8.310 nan 0.000 0.522 185 V N -1.103 118.717 119.914 -0.158 0.000 3.539 185 V HA 0.550 4.670 4.120 -0.000 0.000 0.262 185 V C 0.331 176.349 176.094 -0.127 0.000 1.381 185 V CA -0.241 62.004 62.300 -0.092 0.000 1.060 185 V CB -0.525 31.296 31.823 -0.004 0.000 0.842 185 V HN 0.630 nan 8.190 nan 0.000 0.445 186 I N -0.616 119.849 120.570 -0.175 0.000 2.969 186 I HA 0.903 5.072 4.170 -0.000 0.000 0.307 186 I C -0.404 175.608 176.117 -0.174 0.000 1.149 186 I CA -0.642 60.536 61.300 -0.204 0.000 1.008 186 I CB 2.306 40.103 38.000 -0.337 0.000 1.232 186 I HN 0.078 nan 8.210 nan 0.000 0.435 187 S N 1.261 116.876 115.700 -0.143 0.000 2.638 187 S HA 0.502 4.972 4.470 -0.000 0.000 0.298 187 S C -0.104 174.443 174.600 -0.088 0.000 1.111 187 S CA -0.648 57.491 58.200 -0.102 0.000 1.027 187 S CB 1.467 64.625 63.200 -0.070 0.000 1.064 187 S HN 0.673 nan 8.310 nan 0.000 0.525 188 T N 2.524 117.060 114.554 -0.031 0.000 2.775 188 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 188 T C -0.337 174.388 174.700 0.041 0.000 0.909 188 T CA -0.111 62.020 62.100 0.052 0.000 1.081 188 T CB -0.123 68.761 68.868 0.027 0.000 0.891 188 T HN 0.563 nan 8.240 nan 0.000 0.544 189 D N 1.967 122.413 120.400 0.077 0.000 2.398 189 D HA 0.155 4.795 4.640 -0.000 0.000 0.210 189 D C 1.453 177.822 176.300 0.115 0.000 1.094 189 D CA -0.071 53.969 54.000 0.066 0.000 0.839 189 D CB 0.261 41.083 40.800 0.038 0.000 0.963 189 D HN 0.627 nan 8.370 nan 0.000 0.506 190 G N 0.880 109.787 108.800 0.178 0.000 2.559 190 G HA2 0.045 4.005 3.960 -0.000 0.000 0.235 190 G HA3 0.045 4.005 3.960 -0.000 0.000 0.235 190 G C 1.302 176.294 174.900 0.153 0.000 1.266 190 G CA -0.394 44.836 45.100 0.215 0.000 0.847 190 G HN 0.109 nan 8.290 nan 0.000 0.583 191 V N 1.026 121.043 119.914 0.172 0.000 2.720 191 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 191 V C 2.174 178.359 176.094 0.152 0.000 1.082 191 V CA 2.616 65.003 62.300 0.146 0.000 1.101 191 V CB -0.439 31.475 31.823 0.151 0.000 0.693 191 V HN 0.878 nan 8.190 nan 0.000 0.479 192 D N -0.777 119.729 120.400 0.176 0.000 2.340 192 D HA 0.181 4.821 4.640 -0.000 0.000 0.220 192 D C 1.586 177.882 176.300 -0.006 0.000 1.039 192 D CA 0.871 54.973 54.000 0.171 0.000 0.866 192 D CB -0.102 40.870 40.800 0.287 0.000 0.913 192 D HN 0.584 nan 8.370 nan 0.000 0.523 193 G N 0.203 108.978 108.800 -0.043 0.000 2.179 193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 193 G C 0.824 175.542 174.900 -0.304 0.000 0.977 193 G CA 0.614 45.634 45.100 -0.133 0.000 0.641 193 G HN 0.469 nan 8.290 nan 0.000 0.533 194 I N -1.317 118.999 120.570 -0.424 0.000 3.873 194 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 194 I C 1.256 176.953 176.117 -0.699 0.000 1.186 194 I CA -0.160 60.673 61.300 -0.778 0.000 1.362 194 I CB 0.220 37.422 38.000 -1.331 0.000 1.432 194 I HN 0.189 nan 8.210 nan 0.000 0.454 195 H N -0.377 118.598 119.070 -0.159 0.000 2.585 195 H HA 0.465 5.021 4.556 0.000 0.000 0.338 195 H C -0.968 174.521 175.328 0.267 0.000 1.295 195 H CA -0.540 55.474 56.048 -0.056 0.000 1.356 195 H CB 0.928 30.723 29.762 0.055 0.000 1.736 195 H HN -0.135 nan 8.280 nan 0.000 0.629 196 F N 0.762 120.938 119.950 0.376 0.000 2.422 196 F HA 0.231 4.758 4.527 -0.000 0.000 0.333 196 F C 0.920 176.911 175.800 0.318 0.000 1.095 196 F CA -1.154 56.999 58.000 0.256 0.000 1.038 196 F CB 1.565 40.688 39.000 0.206 0.000 1.156 196 F HN 0.525 nan 8.300 nan 0.000 0.483 197 T N -1.549 113.223 114.554 0.364 0.000 2.754 197 T HA 0.097 4.447 4.350 -0.000 0.000 0.286 197 T C 0.959 175.688 174.700 0.048 0.000 0.997 197 T CA -0.642 61.616 62.100 0.263 0.000 0.982 197 T CB 1.042 69.999 68.868 0.148 0.000 1.027 197 T HN 0.672 nan 8.240 nan 0.000 0.529 198 E N 0.573 120.778 120.200 0.008 0.000 2.058 198 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 198 E C 2.468 179.000 176.600 -0.113 0.000 0.997 198 E CA 1.329 57.632 56.400 -0.162 0.000 0.801 198 E CB -0.474 29.216 29.700 -0.018 0.000 0.746 198 E HN 0.796 nan 8.360 nan 0.000 0.450 199 A N 1.432 124.223 122.820 -0.049 0.000 1.930 199 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 199 A C 1.787 179.313 177.584 -0.097 0.000 1.175 199 A CA 1.556 53.558 52.037 -0.058 0.000 0.627 199 A CB -0.685 18.295 19.000 -0.034 0.000 0.815 199 A HN 0.232 nan 8.150 nan 0.000 0.443 200 N N 0.129 118.760 118.700 -0.115 0.000 2.069 200 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 200 N C 1.572 176.926 175.510 -0.260 0.000 1.031 200 N CA 1.277 54.177 53.050 -0.250 0.000 0.852 200 N CB -0.213 38.083 38.487 -0.317 0.000 1.018 200 N HN 0.496 nan 8.380 nan 0.000 0.423 201 N N 1.024 119.655 118.700 -0.116 0.000 2.120 201 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 201 N C 1.803 177.314 175.510 0.003 0.000 1.024 201 N CA 0.811 53.873 53.050 0.020 0.000 0.852 201 N CB -0.166 38.274 38.487 -0.079 0.000 1.003 201 N HN 0.308 nan 8.380 nan 0.000 0.424 202 R N 1.123 121.588 120.500 -0.059 0.000 2.073 202 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 202 R C 1.173 177.439 176.300 -0.057 0.000 1.134 202 R CA 1.627 57.701 56.100 -0.044 0.000 0.952 202 R CB 0.002 30.270 30.300 -0.053 0.000 0.850 202 R HN 0.075 nan 8.270 nan 0.000 0.433 203 D N 0.506 120.850 120.400 -0.093 0.000 2.144 203 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 203 D C 1.792 178.017 176.300 -0.126 0.000 0.978 203 D CA 0.822 54.759 54.000 -0.104 0.000 0.833 203 D CB -0.152 40.576 40.800 -0.120 0.000 0.961 203 D HN 0.188 nan 8.370 nan 0.000 0.470 204 L N 0.667 121.781 121.223 -0.182 0.000 2.109 204 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 204 L C 2.156 178.915 176.870 -0.185 0.000 1.086 204 L CA 1.713 56.405 54.840 -0.247 0.000 0.760 204 L CB -0.837 40.948 42.059 -0.458 0.000 0.910 204 L HN 0.036 nan 8.230 nan 0.000 0.437 205 G N -1.023 107.764 108.800 -0.022 0.000 2.418 205 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 205 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 205 G C 1.529 176.412 174.900 -0.028 0.000 1.158 205 G CA 1.054 46.203 45.100 0.082 0.000 0.771 205 G HN 0.310 nan 8.290 nan 0.000 0.545 206 V N 1.504 121.383 119.914 -0.058 0.000 2.295 206 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 206 V C 3.334 179.350 176.094 -0.130 0.000 1.049 206 V CA 2.080 64.331 62.300 -0.082 0.000 1.024 206 V CB -0.842 30.941 31.823 -0.067 0.000 0.648 206 V HN 0.477 nan 8.190 nan 0.000 0.447 207 A N -0.460 122.269 122.820 -0.152 0.000 1.902 207 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 207 A C 2.200 179.530 177.584 -0.423 0.000 1.181 207 A CA 1.777 53.677 52.037 -0.229 0.000 0.623 207 A CB -0.532 18.392 19.000 -0.127 0.000 0.818 207 A HN 0.504 nan 8.150 nan 0.000 0.443 208 L N -0.952 120.039 121.223 -0.388 0.000 2.156 208 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 208 L C 3.040 179.743 176.870 -0.279 0.000 1.095 208 L CA 0.735 55.327 54.840 -0.413 0.000 0.770 208 L CB -0.464 41.415 42.059 -0.300 0.000 0.914 208 L HN 0.450 nan 8.230 nan 0.000 0.439 209 A N 0.034 122.731 122.820 -0.206 0.000 1.902 209 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 209 A C 2.264 179.715 177.584 -0.223 0.000 1.181 209 A CA 1.935 53.846 52.037 -0.209 0.000 0.623 209 A CB -0.474 18.424 19.000 -0.171 0.000 0.818 209 A HN 0.491 nan 8.150 nan 0.000 0.443 210 E N -0.731 119.341 120.200 -0.213 0.000 2.051 210 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 210 E C 2.105 178.583 176.600 -0.203 0.000 0.991 210 E CA 1.305 57.594 56.400 -0.184 0.000 0.799 210 E CB -0.146 29.455 29.700 -0.165 0.000 0.748 210 E HN 0.575 nan 8.360 nan 0.000 0.449 211 Q N 0.281 119.900 119.800 -0.302 0.000 2.050 211 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 211 Q C 2.476 178.371 176.000 -0.174 0.000 0.980 211 Q CA 1.331 56.966 55.803 -0.279 0.000 0.840 211 Q CB -0.548 27.911 28.738 -0.465 0.000 0.898 211 Q HN 0.276 nan 8.270 nan 0.000 0.424 212 V N 1.431 121.235 119.914 -0.182 0.000 2.287 212 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 212 V C 2.477 178.516 176.094 -0.092 0.000 1.053 212 V CA 1.985 64.209 62.300 -0.127 0.000 1.027 212 V CB -0.543 31.173 31.823 -0.178 0.000 0.646 212 V HN 0.341 nan 8.190 nan 0.000 0.447 213 R N 0.662 121.077 120.500 -0.141 0.000 2.105 213 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 213 R C 2.553 178.848 176.300 -0.008 0.000 1.135 213 R CA 1.773 57.836 56.100 -0.061 0.000 0.967 213 R CB -0.596 29.653 30.300 -0.085 0.000 0.861 213 R HN 0.717 nan 8.270 nan 0.000 0.442 214 S N 0.508 116.187 115.700 -0.036 0.000 2.447 214 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 214 S C 1.874 176.476 174.600 0.004 0.000 1.006 214 S CA 0.752 58.943 58.200 -0.016 0.000 0.957 214 S CB -0.141 63.041 63.200 -0.030 0.000 0.773 214 S HN 0.243 nan 8.310 nan 0.000 0.507 215 L N 0.002 121.229 121.223 0.006 0.000 2.529 215 L HA 0.427 4.767 4.340 -0.000 0.000 0.223 215 L C 0.617 177.514 176.870 0.044 0.000 1.113 215 L CA 0.171 55.025 54.840 0.023 0.000 0.861 215 L CB -0.075 41.994 42.059 0.018 0.000 1.012 215 L HN 0.267 nan 8.230 nan 0.000 0.461 216 L N 0.000 121.262 121.223 0.065 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.892 54.840 0.086 0.000 0.813 216 L CB 0.000 42.149 42.059 0.150 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502