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_B 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 0.000 177.500 177.584 -0.139 0.000 1.274 2 A CA 0.000 51.949 52.037 -0.148 0.000 0.836 2 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 3 K N 0.958 121.227 120.400 -0.218 0.000 2.249 3 K HA 0.456 4.776 4.320 -0.000 0.000 0.280 3 K C -0.378 176.237 176.600 0.025 0.000 1.033 3 K CA -0.137 56.090 56.287 -0.100 0.000 0.946 3 K CB 1.018 33.450 32.500 -0.115 0.000 1.005 3 K HN 0.570 nan 8.250 nan 0.000 0.469 4 R N 2.776 123.291 120.500 0.025 0.000 2.338 4 R HA 0.388 4.728 4.340 -0.000 0.000 0.317 4 R C -0.508 175.825 176.300 0.055 0.000 0.968 4 R CA -0.697 55.422 56.100 0.032 0.000 0.849 4 R CB 0.930 31.220 30.300 -0.017 0.000 1.128 4 R HN 0.381 nan 8.270 nan 0.000 0.448 5 I N 5.007 125.618 120.570 0.069 0.000 2.382 5 I HA 0.198 4.367 4.170 -0.000 0.000 0.285 5 I C -0.580 175.565 176.117 0.047 0.000 1.007 5 I CA -0.978 60.365 61.300 0.072 0.000 1.142 5 I CB 1.239 39.293 38.000 0.089 0.000 1.289 5 I HN 0.432 nan 8.210 nan 0.000 0.453 6 L N 7.306 128.561 121.223 0.054 0.000 2.265 6 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 6 L C -0.408 176.542 176.870 0.133 0.000 1.058 6 L CA 0.208 55.084 54.840 0.060 0.000 0.809 6 L CB 0.883 42.983 42.059 0.069 0.000 1.179 6 L HN 0.633 nan 8.230 nan 0.000 0.429 7 C N 6.107 125.486 119.300 0.132 0.000 2.168 7 C HA 0.342 4.802 4.460 -0.000 0.000 0.333 7 C C -0.133 175.009 174.990 0.253 0.000 1.106 7 C CA -0.738 58.401 59.018 0.201 0.000 1.574 7 C CB -1.426 26.363 27.740 0.081 0.000 2.055 7 C HN 0.660 nan 8.230 nan 0.000 0.473 8 F N 3.085 123.124 119.950 0.149 0.000 2.405 8 F HA 0.725 5.252 4.527 -0.000 0.000 0.355 8 F C 0.619 176.518 175.800 0.166 0.000 1.121 8 F CA 0.454 58.540 58.000 0.144 0.000 1.112 8 F CB 0.622 39.705 39.000 0.139 0.000 1.126 8 F HN 0.676 nan 8.300 nan 0.000 0.481 9 G N 4.135 112.752 108.800 -0.305 0.000 2.578 9 G HA2 0.399 4.359 3.960 -0.000 0.000 0.302 9 G HA3 0.399 4.359 3.960 -0.000 0.000 0.302 9 G C -1.928 172.847 174.900 -0.207 0.000 1.243 9 G CA -0.552 44.468 45.100 -0.133 0.000 0.843 9 G HN 0.597 nan 8.290 nan 0.000 0.486 13 T N -0.683 114.050 114.554 0.299 0.000 2.939 13 T HA -0.109 4.241 4.350 -0.000 0.000 0.254 13 T C 1.173 175.868 174.700 -0.009 0.000 1.041 13 T CA 1.393 63.578 62.100 0.142 0.000 1.142 13 T CB -0.110 68.856 68.868 0.164 0.000 0.874 13 T HN 0.419 nan 8.240 nan 0.000 0.452 14 W N 2.085 123.365 121.300 -0.034 0.000 2.338 14 W HA 0.040 4.700 4.660 -0.000 0.000 0.304 14 W C 1.283 177.816 176.519 0.024 0.000 1.212 14 W CA 1.629 58.964 57.345 -0.017 0.000 1.264 14 W CB -0.315 29.170 29.460 0.042 0.000 1.142 14 W HN 0.373 nan 8.180 nan 0.000 0.512 15 G N -1.057 107.867 108.800 0.206 0.000 2.455 15 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.169 15 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.169 15 G C -0.464 174.600 174.900 0.274 0.000 1.074 15 G CA -0.451 44.769 45.100 0.199 0.000 0.796 15 G HN 0.299 nan 8.290 nan 0.000 0.489 16 W N 1.701 123.164 121.300 0.270 0.000 2.308 16 W HA 0.463 5.123 4.660 -0.000 0.000 0.324 16 W C -0.133 176.293 176.519 -0.156 0.000 1.387 16 W CA -0.253 57.161 57.345 0.114 0.000 1.250 16 W CB 0.977 30.358 29.460 -0.131 0.000 1.257 16 W HN 0.224 nan 8.180 nan 0.000 0.554 17 V N 10.394 130.071 119.914 -0.396 0.000 2.427 17 V HA 0.066 4.186 4.120 -0.000 0.000 0.268 17 V C -1.509 174.543 176.094 -0.070 0.000 1.046 17 V CA -1.474 60.480 62.300 -0.576 0.000 0.970 17 V CB 0.657 32.008 31.823 -0.786 0.000 1.001 17 V HN 0.376 nan 8.190 nan 0.000 0.476 18 P HA 0.233 nan 4.420 nan 0.000 0.271 18 P C -0.683 176.759 177.300 0.238 0.000 1.216 18 P CA 0.159 63.492 63.100 0.388 0.000 0.771 18 P CB 1.066 33.006 31.700 0.400 0.000 0.864 19 V N -0.213 119.880 119.914 0.299 0.000 2.962 19 V HA 0.399 4.519 4.120 -0.000 0.000 0.313 19 V C 1.127 177.378 176.094 0.261 0.000 1.099 19 V CA -0.686 61.736 62.300 0.204 0.000 0.971 19 V CB 2.277 34.167 31.823 0.113 0.000 1.028 19 V HN 0.307 nan 8.190 nan 0.000 0.430 20 E N 1.820 122.140 120.200 0.200 0.000 2.204 20 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 20 E C 1.143 177.905 176.600 0.270 0.000 0.989 20 E CA 1.791 58.321 56.400 0.216 0.000 0.824 20 E CB 0.089 29.877 29.700 0.147 0.000 0.756 20 E HN 1.065 nan 8.360 nan 0.000 0.477 21 D N -1.136 119.400 120.400 0.227 0.000 2.319 21 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 21 D C 1.312 177.737 176.300 0.209 0.000 1.094 21 D CA 0.733 54.888 54.000 0.260 0.000 0.856 21 D CB 0.224 41.114 40.800 0.149 0.000 0.915 21 D HN 0.162 nan 8.370 nan 0.000 0.517 22 G N 0.086 109.018 108.800 0.220 0.000 3.909 22 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 22 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 22 G C 0.399 175.427 174.900 0.212 0.000 1.404 22 G CA 0.502 45.617 45.100 0.025 0.000 0.905 22 G HN 1.243 nan 8.290 nan 0.000 0.589 23 A N 0.337 123.191 122.820 0.057 0.000 2.608 23 A HA 0.815 5.135 4.320 -0.000 0.000 0.292 23 A C -2.732 174.843 177.584 -0.015 0.000 1.066 23 A CA 0.123 52.218 52.037 0.095 0.000 0.676 23 A CB 1.106 20.217 19.000 0.183 0.000 1.277 23 A HN 0.830 nan 8.150 nan 0.000 0.413 24 P HA 0.690 nan 4.420 nan 0.000 0.278 24 P C -0.296 176.872 177.300 -0.221 0.000 1.266 24 P CA -0.020 63.001 63.100 -0.131 0.000 0.807 24 P CB 1.705 33.337 31.700 -0.113 0.000 1.094 25 T N -1.347 112.961 114.554 -0.410 0.000 2.654 25 T HA 0.487 4.837 4.350 -0.000 0.000 0.289 25 T C -1.205 173.283 174.700 -0.354 0.000 1.062 25 T CA -0.375 61.449 62.100 -0.461 0.000 1.041 25 T CB 1.268 69.659 68.868 -0.795 0.000 1.417 25 T HN 0.412 nan 8.240 nan 0.000 0.510 26 E N 0.196 120.206 120.200 -0.317 0.000 2.412 26 E HA 0.617 4.967 4.350 -0.000 0.000 0.255 26 E C -0.944 175.492 176.600 -0.274 0.000 0.933 26 E CA -0.798 55.491 56.400 -0.185 0.000 0.823 26 E CB 0.916 30.510 29.700 -0.176 0.000 1.352 26 E HN 0.448 nan 8.360 nan 0.000 0.406 27 R N 0.461 120.729 120.500 -0.386 0.000 2.404 27 R HA 0.345 4.685 4.340 -0.000 0.000 0.291 27 R C -0.690 175.348 176.300 -0.436 0.000 1.025 27 R CA -0.532 55.112 56.100 -0.759 0.000 0.991 27 R CB 0.376 30.030 30.300 -1.076 0.000 1.053 27 R HN 0.334 nan 8.270 nan 0.000 0.479 28 F N 1.907 121.661 119.950 -0.326 0.000 2.595 28 F HA 0.068 4.594 4.527 -0.000 0.000 0.359 28 F C 1.155 176.832 175.800 -0.204 0.000 1.147 28 F CA 0.628 58.517 58.000 -0.185 0.000 1.341 28 F CB 0.392 39.330 39.000 -0.104 0.000 1.104 28 F HN 0.585 nan 8.300 nan 0.000 0.603 29 A N 5.237 128.119 122.820 0.105 0.000 2.466 29 A HA 0.195 4.515 4.320 -0.000 0.000 0.238 29 A C -1.346 176.223 177.584 -0.026 0.000 1.074 29 A CA -0.986 51.054 52.037 0.005 0.000 0.774 29 A CB -0.401 18.613 19.000 0.023 0.000 1.015 29 A HN 0.592 nan 8.150 nan 0.000 0.498 30 P HA -0.165 nan 4.420 nan 0.000 0.219 30 P C 0.339 177.604 177.300 -0.059 0.000 1.146 30 P CA 1.655 64.711 63.100 -0.075 0.000 0.808 30 P CB -0.085 31.575 31.700 -0.067 0.000 0.779 31 D N -1.208 119.170 120.400 -0.036 0.000 2.339 31 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 31 D C 1.473 177.753 176.300 -0.033 0.000 1.050 31 D CA 0.105 54.087 54.000 -0.030 0.000 0.856 31 D CB -0.633 40.157 40.800 -0.018 0.000 0.922 31 D HN 0.080 nan 8.370 nan 0.000 0.518 32 V N 0.228 120.118 119.914 -0.040 0.000 2.908 32 V HA 0.064 4.184 4.120 -0.000 0.000 0.240 32 V C 1.223 177.227 176.094 -0.150 0.000 1.117 32 V CA 0.034 62.287 62.300 -0.078 0.000 1.133 32 V CB -0.154 31.648 31.823 -0.034 0.000 0.857 32 V HN 0.216 nan 8.190 nan 0.000 0.478 33 R N 1.886 122.315 120.500 -0.118 0.000 2.679 33 R HA -0.072 4.268 4.340 -0.000 0.000 0.268 33 R C 1.395 177.650 176.300 -0.075 0.000 1.044 33 R CA 0.257 56.278 56.100 -0.131 0.000 1.105 33 R CB 0.194 30.413 30.300 -0.134 0.000 0.989 33 R HN 0.663 nan 8.270 nan 0.000 0.447 34 W N 2.628 123.914 121.300 -0.023 0.000 2.392 34 W HA -0.195 4.465 4.660 0.000 0.000 0.279 34 W C 0.993 177.506 176.519 -0.009 0.000 1.225 34 W CA 1.246 58.584 57.345 -0.011 0.000 1.233 34 W CB -1.128 28.357 29.460 0.041 0.000 1.122 34 W HN 0.719 nan 8.180 nan 0.000 0.561 35 T N -0.991 113.231 114.554 -0.553 0.000 2.833 35 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 35 T C 2.132 176.739 174.700 -0.154 0.000 1.054 35 T CA 1.678 63.500 62.100 -0.464 0.000 1.135 35 T CB -1.113 67.362 68.868 -0.654 0.000 0.869 35 T HN 0.216 nan 8.240 nan 0.000 0.466 36 G N 0.853 109.574 108.800 -0.132 0.000 2.408 36 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.215 36 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.215 36 G C 1.615 176.502 174.900 -0.021 0.000 1.156 36 G CA 0.630 45.689 45.100 -0.068 0.000 0.793 36 G HN 0.468 nan 8.290 nan 0.000 0.535 37 V N 0.918 120.837 119.914 0.008 0.000 2.343 37 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 37 V C 2.675 178.787 176.094 0.031 0.000 1.051 37 V CA 1.608 63.923 62.300 0.025 0.000 1.036 37 V CB -0.504 31.347 31.823 0.047 0.000 0.654 37 V HN 0.357 nan 8.190 nan 0.000 0.451 38 L N 1.060 122.331 121.223 0.079 0.000 2.013 38 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 38 L C 2.464 179.331 176.870 -0.005 0.000 1.073 38 L CA 2.555 57.428 54.840 0.056 0.000 0.753 38 L CB -1.002 41.154 42.059 0.163 0.000 0.890 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 A N -1.102 121.719 122.820 0.002 0.000 1.877 39 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 39 A C 2.307 179.896 177.584 0.007 0.000 1.186 39 A CA 1.836 53.876 52.037 0.005 0.000 0.620 39 A CB -0.833 18.168 19.000 0.001 0.000 0.822 39 A HN 0.660 nan 8.150 nan 0.000 0.443 40 Q N -0.666 119.133 119.800 -0.000 0.000 2.079 40 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 40 Q C 2.075 178.072 176.000 -0.005 0.000 0.974 40 Q CA 1.798 57.602 55.803 0.001 0.000 0.840 40 Q CB -0.356 28.380 28.738 -0.004 0.000 0.898 40 Q HN 0.685 nan 8.270 nan 0.000 0.430 41 Q N 0.191 119.977 119.800 -0.023 0.000 2.124 41 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 41 Q C 2.343 178.307 176.000 -0.060 0.000 0.977 41 Q CA 1.046 56.824 55.803 -0.043 0.000 0.850 41 Q CB -0.167 28.535 28.738 -0.060 0.000 0.901 41 Q HN 0.422 nan 8.270 nan 0.000 0.429 42 L N -0.630 120.540 121.223 -0.089 0.000 2.131 42 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 42 L C 1.286 178.222 176.870 0.110 0.000 1.087 42 L CA 0.679 55.429 54.840 -0.149 0.000 0.767 42 L CB -0.603 41.228 42.059 -0.379 0.000 0.917 42 L HN 0.323 nan 8.230 nan 0.000 0.441 43 G N -0.651 108.212 108.800 0.106 0.000 2.750 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 43 G C 0.558 175.566 174.900 0.180 0.000 1.367 43 G CA -0.126 45.050 45.100 0.127 0.000 0.871 43 G HN 0.302 nan 8.290 nan 0.000 0.560 44 A N -1.209 121.673 122.820 0.104 0.000 2.168 44 A HA 0.210 4.530 4.320 -0.000 0.000 0.215 44 A C 1.758 179.349 177.584 0.012 0.000 1.152 44 A CA 2.106 54.178 52.037 0.058 0.000 0.716 44 A CB -0.227 18.789 19.000 0.026 0.000 0.794 44 A HN 0.607 nan 8.150 nan 0.000 0.465 45 D N -1.145 119.245 120.400 -0.016 0.000 2.363 45 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 45 D C -0.377 175.569 176.300 -0.589 0.000 1.020 45 D CA 0.686 54.511 54.000 -0.291 0.000 0.892 45 D CB -0.058 40.504 40.800 -0.397 0.000 0.900 45 D HN 0.454 nan 8.370 nan 0.000 0.531 46 F N -0.159 119.787 119.950 -0.008 0.000 2.588 46 F HA 0.368 4.895 4.527 0.000 0.000 0.314 46 F C 0.204 175.997 175.800 -0.012 0.000 1.069 46 F CA -1.172 56.822 58.000 -0.009 0.000 0.931 46 F CB 2.109 41.105 39.000 -0.007 0.000 1.260 46 F HN -0.418 nan 8.300 nan 0.000 0.465 47 E N 1.535 121.835 120.200 0.167 0.000 2.241 47 E HA 0.586 4.936 4.350 -0.000 0.000 0.263 47 E C -1.981 174.659 176.600 0.067 0.000 0.882 47 E CA -0.582 55.867 56.400 0.080 0.000 0.769 47 E CB 2.105 31.823 29.700 0.030 0.000 1.185 47 E HN 0.449 nan 8.360 nan 0.000 0.415 48 V N 6.042 125.978 119.914 0.036 0.000 2.427 48 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 48 V C 0.051 176.123 176.094 -0.038 0.000 1.034 48 V CA -0.493 61.810 62.300 0.006 0.000 0.893 48 V CB 1.254 33.073 31.823 -0.006 0.000 0.982 48 V HN 0.622 nan 8.190 nan 0.000 0.452 49 I N 4.239 124.773 120.570 -0.061 0.000 2.362 49 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 49 I C 0.115 176.178 176.117 -0.090 0.000 0.994 49 I CA -0.343 60.883 61.300 -0.123 0.000 1.158 49 I CB 1.506 39.351 38.000 -0.259 0.000 1.315 49 I HN 0.605 nan 8.210 nan 0.000 0.451 50 E N 6.724 126.876 120.200 -0.081 0.000 2.089 50 E HA 0.222 4.572 4.350 -0.000 0.000 0.284 50 E C -0.641 175.974 176.600 0.025 0.000 1.023 50 E CA -0.262 56.100 56.400 -0.063 0.000 0.819 50 E CB 0.944 30.587 29.700 -0.095 0.000 1.076 50 E HN 0.397 nan 8.360 nan 0.000 0.396 51 E N 2.483 122.728 120.200 0.075 0.000 3.786 51 E HA 0.202 4.552 4.350 -0.000 0.000 0.215 51 E C -0.500 176.116 176.600 0.026 0.000 1.188 51 E CA -0.323 56.171 56.400 0.157 0.000 1.248 51 E CB 1.283 31.203 29.700 0.366 0.000 1.260 51 E HN 0.549 nan 8.360 nan 0.000 0.426 52 G N 1.246 110.073 108.800 0.046 0.000 2.368 52 G HA2 0.479 4.439 3.960 -0.000 0.000 0.320 52 G HA3 0.479 4.439 3.960 -0.000 0.000 0.320 52 G C -0.922 173.998 174.900 0.034 0.000 1.158 52 G CA -0.487 44.627 45.100 0.024 0.000 0.912 52 G HN 0.164 nan 8.290 nan 0.000 0.456 53 L N 2.563 123.704 121.223 -0.136 0.000 2.319 53 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 53 L C 0.369 177.139 176.870 -0.166 0.000 1.005 53 L CA -0.484 54.233 54.840 -0.204 0.000 0.828 53 L CB 1.512 43.399 42.059 -0.286 0.000 1.227 53 L HN 0.390 nan 8.230 nan 0.000 0.415 54 S N 4.334 119.901 115.700 -0.221 0.000 2.552 54 S HA 0.397 4.867 4.470 -0.000 0.000 0.289 54 S C 1.188 175.751 174.600 -0.061 0.000 1.304 54 S CA 0.445 58.586 58.200 -0.099 0.000 1.063 54 S CB 0.574 63.733 63.200 -0.070 0.000 0.848 54 S HN 1.568 nan 8.310 nan 0.000 0.499 55 A N 1.788 124.595 122.820 -0.022 0.000 3.383 55 A HA -0.228 4.092 4.320 -0.000 0.000 0.264 55 A C 0.721 178.316 177.584 0.019 0.000 1.154 55 A CA 1.229 53.279 52.037 0.022 0.000 1.179 55 A CB -1.817 17.220 19.000 0.063 0.000 1.133 55 A HN 0.803 nan 8.150 nan 0.000 0.933 56 R N 1.105 121.582 120.500 -0.039 0.000 2.570 56 R HA 0.366 4.706 4.340 -0.000 0.000 0.277 56 R C 0.765 177.039 176.300 -0.042 0.000 1.039 56 R CA 0.967 57.030 56.100 -0.063 0.000 1.065 56 R CB 0.280 30.483 30.300 -0.161 0.000 0.964 56 R HN 0.752 nan 8.270 nan 0.000 0.428 57 T N 0.029 114.555 114.554 -0.048 0.000 2.936 57 T HA 0.169 4.519 4.350 -0.000 0.000 0.282 57 T C 1.515 176.188 174.700 -0.045 0.000 1.003 57 T CA -0.207 61.834 62.100 -0.098 0.000 1.005 57 T CB 1.578 70.293 68.868 -0.255 0.000 1.097 57 T HN 0.718 nan 8.240 nan 0.000 0.532 58 T N -0.093 114.435 114.554 -0.044 0.000 2.614 58 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 58 T C 1.102 175.817 174.700 0.025 0.000 1.055 58 T CA 1.552 63.664 62.100 0.021 0.000 1.162 58 T CB -0.601 68.278 68.868 0.018 0.000 0.863 58 T HN 0.895 nan 8.240 nan 0.000 0.414 59 N N 0.113 118.794 118.700 -0.032 0.000 2.453 59 N HA 0.242 4.982 4.740 -0.000 0.000 0.267 59 N C -1.144 174.338 175.510 -0.046 0.000 1.482 59 N CA -0.580 52.464 53.050 -0.010 0.000 0.841 59 N CB -0.392 38.099 38.487 0.006 0.000 1.408 59 N HN 0.539 nan 8.380 nan 0.000 0.490 60 I N 0.793 121.294 120.570 -0.115 0.000 2.498 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.037 175.054 176.117 -0.043 0.000 1.032 60 I CA -0.442 60.781 61.300 -0.128 0.000 1.073 60 I CB 1.573 39.387 38.000 -0.309 0.000 1.251 60 I HN -0.062 nan 8.210 nan 0.000 0.426 61 D N 5.841 126.279 120.400 0.063 0.000 2.455 61 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 61 D C -0.530 175.942 176.300 0.287 0.000 1.138 61 D CA 0.457 54.538 54.000 0.134 0.000 0.877 61 D CB 0.638 41.507 40.800 0.115 0.000 1.187 61 D HN 0.416 nan 8.370 nan 0.000 0.451 62 D N 2.298 122.877 120.400 0.298 0.000 2.274 62 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 62 D C -1.626 174.792 176.300 0.198 0.000 1.104 62 D CA -1.954 52.289 54.000 0.405 0.000 0.840 62 D CB 1.803 42.834 40.800 0.385 0.000 1.100 62 D HN 0.039 nan 8.370 nan 0.000 0.477 63 P HA -0.096 nan 4.420 nan 0.000 0.225 63 P C 1.073 178.367 177.300 -0.009 0.000 1.148 63 P CA 0.916 64.036 63.100 0.034 0.000 0.779 63 P CB 0.042 31.729 31.700 -0.022 0.000 0.780 64 T N -5.162 109.376 114.554 -0.027 0.000 3.081 64 T HA 0.089 4.439 4.350 -0.000 0.000 0.255 64 T C 0.312 175.019 174.700 0.011 0.000 1.113 64 T CA 0.076 62.157 62.100 -0.033 0.000 1.082 64 T CB -0.134 68.694 68.868 -0.067 0.000 0.939 64 T HN -0.055 nan 8.240 nan 0.000 0.506 65 D N 0.865 121.291 120.400 0.044 0.000 2.688 65 D HA 0.226 4.866 4.640 -0.000 0.000 0.210 65 D C -2.632 173.705 176.300 0.061 0.000 1.333 65 D CA -1.537 52.491 54.000 0.046 0.000 0.920 65 D CB 2.298 43.129 40.800 0.052 0.000 1.554 65 D HN -0.122 nan 8.370 nan 0.000 0.579 66 P HA 0.107 nan 4.420 nan 0.000 0.245 66 P C 0.731 178.068 177.300 0.061 0.000 1.212 66 P CA 0.108 63.243 63.100 0.058 0.000 0.774 66 P CB 0.388 32.117 31.700 0.048 0.000 0.999 67 R N -0.377 120.152 120.500 0.047 0.000 2.310 67 R HA 0.241 4.581 4.340 -0.000 0.000 0.202 67 R C 1.657 177.966 176.300 0.014 0.000 0.933 67 R CA 0.274 56.395 56.100 0.034 0.000 1.054 67 R CB -0.170 30.133 30.300 0.005 0.000 0.985 67 R HN 0.257 nan 8.270 nan 0.000 0.489 68 L N 0.239 121.484 121.223 0.036 0.000 2.640 68 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 68 L C 0.429 177.315 176.870 0.027 0.000 1.123 68 L CA -0.284 54.568 54.840 0.021 0.000 0.900 68 L CB -0.045 42.055 42.059 0.068 0.000 1.146 68 L HN 0.054 nan 8.230 nan 0.000 0.484 69 N N 1.408 120.141 118.700 0.056 0.000 2.402 69 N HA 0.061 4.801 4.740 -0.000 0.000 0.252 69 N C 1.092 176.671 175.510 0.116 0.000 1.118 69 N CA 0.288 53.377 53.050 0.066 0.000 0.945 69 N CB 1.818 40.350 38.487 0.074 0.000 1.147 69 N HN 0.132 nan 8.380 nan 0.000 0.495 70 G N 3.124 111.997 108.800 0.121 0.000 2.440 70 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 70 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 70 G C 1.273 176.377 174.900 0.340 0.000 1.154 70 G CA 0.977 46.247 45.100 0.283 0.000 0.767 70 G HN 0.681 nan 8.290 nan 0.000 0.552 71 A N 0.496 123.432 122.820 0.194 0.000 2.067 71 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 71 A C 2.623 180.281 177.584 0.124 0.000 1.158 71 A CA 1.991 54.106 52.037 0.130 0.000 0.661 71 A CB -0.361 18.684 19.000 0.075 0.000 0.801 71 A HN 0.295 nan 8.150 nan 0.000 0.452 72 S N -2.197 113.593 115.700 0.150 0.000 2.402 72 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 72 S C 1.682 176.395 174.600 0.188 0.000 1.021 72 S CA 1.377 59.663 58.200 0.142 0.000 0.974 72 S CB -0.354 62.929 63.200 0.139 0.000 0.800 72 S HN 0.768 nan 8.310 nan 0.000 0.484 73 Y N 0.659 121.025 120.300 0.110 0.000 2.522 73 Y HA 0.268 4.818 4.550 0.000 0.000 0.277 73 Y C 1.829 177.770 175.900 0.068 0.000 1.104 73 Y CA 0.079 58.257 58.100 0.128 0.000 1.260 73 Y CB -0.165 38.433 38.460 0.229 0.000 1.151 73 Y HN 0.128 nan 8.280 nan 0.000 0.539 74 L N 1.637 122.963 121.223 0.172 0.000 2.012 74 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 74 L C -0.994 175.781 176.870 -0.158 0.000 1.073 74 L CA 2.061 56.789 54.840 -0.187 0.000 0.748 74 L CB -1.573 40.216 42.059 -0.450 0.000 0.891 74 L HN 0.042 nan 8.230 nan 0.000 0.431 75 P HA -0.127 nan 4.420 nan 0.000 0.215 75 P C 1.817 179.055 177.300 -0.103 0.000 1.153 75 P CA 1.864 64.915 63.100 -0.083 0.000 0.853 75 P CB -0.041 31.630 31.700 -0.048 0.000 0.788 76 S N -1.368 114.250 115.700 -0.137 0.000 2.382 76 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 76 S C 2.104 176.567 174.600 -0.228 0.000 1.027 76 S CA 1.241 59.331 58.200 -0.184 0.000 0.991 76 S CB -1.457 61.603 63.200 -0.233 0.000 0.823 76 S HN 0.283 nan 8.310 nan 0.000 0.469 77 C N 1.665 120.810 119.300 -0.259 0.000 2.453 77 C HA 0.051 4.511 4.460 -0.000 0.000 0.277 77 C C 2.429 177.397 174.990 -0.036 0.000 1.262 77 C CA 0.477 59.411 59.018 -0.140 0.000 1.718 77 C CB -1.549 26.210 27.740 0.033 0.000 2.031 77 C HN 0.559 nan 8.230 nan 0.000 0.480 78 L N 1.234 122.423 121.223 -0.057 0.000 2.017 78 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 78 L C 2.988 179.843 176.870 -0.025 0.000 1.073 78 L CA 1.856 56.684 54.840 -0.019 0.000 0.745 78 L CB -0.779 41.252 42.059 -0.048 0.000 0.894 78 L HN 0.426 nan 8.230 nan 0.000 0.432 79 A N -0.867 121.917 122.820 -0.059 0.000 2.015 79 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 79 A C 2.337 179.872 177.584 -0.081 0.000 1.163 79 A CA 1.968 53.977 52.037 -0.047 0.000 0.646 79 A CB -0.758 18.214 19.000 -0.046 0.000 0.806 79 A HN 0.378 nan 8.150 nan 0.000 0.448 80 T N -0.704 113.746 114.554 -0.174 0.000 2.746 80 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 80 T C 1.531 176.032 174.700 -0.332 0.000 1.039 80 T CA 1.635 63.546 62.100 -0.314 0.000 1.142 80 T CB -0.341 68.209 68.868 -0.530 0.000 0.866 80 T HN 0.629 nan 8.240 nan 0.000 0.444 81 H N -0.013 119.048 119.070 -0.014 0.000 2.586 81 H HA 0.363 4.919 4.556 -0.000 0.000 0.273 81 H C 0.566 175.860 175.328 -0.057 0.000 0.997 81 H CA -0.223 55.814 56.048 -0.018 0.000 1.177 81 H CB -0.223 29.541 29.762 0.004 0.000 1.471 81 H HN 0.301 nan 8.280 nan 0.000 0.538 82 L N 3.798 125.030 121.223 0.015 0.000 2.514 82 L HA 0.025 4.365 4.340 -0.000 0.000 0.280 82 L C -1.662 175.068 176.870 -0.234 0.000 1.223 82 L CA -1.260 53.518 54.840 -0.104 0.000 0.864 82 L CB 0.042 42.104 42.059 0.005 0.000 1.118 82 L HN -0.011 nan 8.230 nan 0.000 0.494 83 P HA 0.346 nan 4.420 nan 0.000 0.279 83 P C -1.053 176.076 177.300 -0.286 0.000 1.239 83 P CA -0.270 62.380 63.100 -0.749 0.000 0.789 83 P CB 1.323 32.352 31.700 -1.117 0.000 0.933 84 L N 1.930 123.049 121.223 -0.173 0.000 2.388 84 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 84 L C 0.904 177.755 176.870 -0.033 0.000 0.998 84 L CA -0.492 54.310 54.840 -0.063 0.000 0.817 84 L CB 2.490 44.542 42.059 -0.012 0.000 1.338 84 L HN 0.283 nan 8.230 nan 0.000 0.414 85 D N 1.139 121.538 120.400 -0.000 0.000 2.431 85 D HA 0.205 4.845 4.640 -0.000 0.000 0.227 85 D C -0.427 175.899 176.300 0.043 0.000 1.030 85 D CA 0.659 54.674 54.000 0.024 0.000 0.897 85 D CB 1.735 42.558 40.800 0.038 0.000 1.058 85 D HN 0.088 nan 8.370 nan 0.000 0.500 86 L N 0.884 122.137 121.223 0.050 0.000 2.513 86 L HA 0.316 4.656 4.340 -0.000 0.000 0.261 86 L C -1.815 175.092 176.870 0.062 0.000 0.945 86 L CA -0.715 54.159 54.840 0.057 0.000 0.848 86 L CB 2.419 44.517 42.059 0.065 0.000 1.334 86 L HN -0.344 nan 8.230 nan 0.000 0.407 87 V N 5.751 125.704 119.914 0.065 0.000 2.409 87 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 87 V C 0.025 176.186 176.094 0.112 0.000 1.020 87 V CA -0.406 61.946 62.300 0.087 0.000 0.848 87 V CB 1.471 33.330 31.823 0.059 0.000 0.990 87 V HN 0.582 nan 8.190 nan 0.000 0.430 88 I N 6.117 126.780 120.570 0.155 0.000 2.315 88 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 88 I C -0.422 175.842 176.117 0.244 0.000 1.006 88 I CA -0.167 61.241 61.300 0.180 0.000 1.265 88 I CB 1.137 39.263 38.000 0.209 0.000 1.387 88 I HN 0.445 nan 8.210 nan 0.000 0.475 89 I N 7.341 128.040 120.570 0.216 0.000 2.354 89 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 89 I C -0.305 175.947 176.117 0.226 0.000 1.007 89 I CA -0.313 61.141 61.300 0.258 0.000 1.167 89 I CB 1.482 39.611 38.000 0.216 0.000 1.320 89 I HN 0.573 nan 8.210 nan 0.000 0.458 90 M N 8.466 128.216 119.600 0.249 0.000 2.018 90 M HA 0.593 5.073 4.480 -0.000 0.000 0.311 90 M C -1.868 174.552 176.300 0.200 0.000 0.928 90 M CA -0.215 55.224 55.300 0.231 0.000 0.911 90 M CB 0.843 33.582 32.600 0.232 0.000 1.447 90 M HN 0.551 nan 8.290 nan 0.000 0.407 91 L N 2.557 123.909 121.223 0.215 0.000 2.479 91 L HA 0.831 5.171 4.340 -0.000 0.000 0.255 91 L C 0.533 177.544 176.870 0.235 0.000 1.026 91 L CA -0.397 54.541 54.840 0.163 0.000 0.842 91 L CB 2.599 44.731 42.059 0.121 0.000 1.444 91 L HN 0.832 nan 8.230 nan 0.000 0.409 92 G N -0.736 108.151 108.800 0.146 0.000 2.624 92 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.190 92 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.190 92 G C 0.749 175.681 174.900 0.053 0.000 1.008 92 G CA 0.295 45.474 45.100 0.132 0.000 0.731 92 G HN 0.529 nan 8.290 nan 0.000 0.478 93 T N 1.553 116.135 114.554 0.046 0.000 2.684 93 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 93 T C 2.153 176.931 174.700 0.130 0.000 1.036 93 T CA 1.555 63.680 62.100 0.042 0.000 1.148 93 T CB -0.272 68.580 68.868 -0.026 0.000 0.863 93 T HN 0.382 nan 8.240 nan 0.000 0.436 94 N N 1.217 119.969 118.700 0.087 0.000 2.244 94 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 94 N C 1.283 176.821 175.510 0.047 0.000 1.016 94 N CA 1.114 54.215 53.050 0.086 0.000 0.866 94 N CB -0.308 38.219 38.487 0.067 0.000 0.980 94 N HN 0.441 nan 8.380 nan 0.000 0.430 95 D N -0.458 119.909 120.400 -0.055 0.000 2.263 95 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 95 D C 1.776 178.073 176.300 -0.005 0.000 0.971 95 D CA 1.029 54.925 54.000 -0.172 0.000 0.867 95 D CB -0.257 40.449 40.800 -0.157 0.000 0.929 95 D HN 0.385 nan 8.370 nan 0.000 0.492 96 T N -2.211 112.366 114.554 0.039 0.000 3.148 96 T HA 0.052 4.402 4.350 -0.000 0.000 0.253 96 T C 0.698 175.396 174.700 -0.004 0.000 1.134 96 T CA -0.294 61.834 62.100 0.048 0.000 1.051 96 T CB -0.102 68.814 68.868 0.080 0.000 0.959 96 T HN -0.094 nan 8.240 nan 0.000 0.525 97 K N 0.884 121.184 120.400 -0.167 0.000 2.436 97 K HA 0.450 4.770 4.320 -0.000 0.000 0.275 97 K C 1.554 177.894 176.600 -0.433 0.000 0.999 97 K CA 0.066 56.021 56.287 -0.553 0.000 0.980 97 K CB 0.537 32.413 32.500 -1.040 0.000 0.919 97 K HN 0.178 nan 8.250 nan 0.000 0.484 98 A N 3.024 125.642 122.820 -0.337 0.000 1.940 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 98 A C 1.880 179.379 177.584 -0.142 0.000 1.176 98 A CA 1.601 53.537 52.037 -0.168 0.000 0.631 98 A CB -0.876 18.061 19.000 -0.104 0.000 0.814 98 A HN 0.890 nan 8.150 nan 0.000 0.446 99 Y N -3.490 116.641 120.300 -0.282 0.000 2.421 99 Y HA 0.085 4.635 4.550 -0.000 0.000 0.292 99 Y C 1.720 177.476 175.900 -0.239 0.000 1.136 99 Y CA 0.623 58.544 58.100 -0.297 0.000 1.255 99 Y CB -0.875 37.342 38.460 -0.404 0.000 0.991 99 Y HN 0.215 nan 8.280 nan 0.000 0.552 100 F N 0.724 120.557 119.950 -0.195 0.000 2.615 100 F HA 0.156 4.683 4.527 -0.000 0.000 0.297 100 F C 0.893 176.658 175.800 -0.059 0.000 1.124 100 F CA 0.298 58.231 58.000 -0.112 0.000 1.451 100 F CB -0.087 38.789 39.000 -0.207 0.000 1.103 100 F HN -0.158 nan 8.300 nan 0.000 0.569 101 R N 0.769 121.326 120.500 0.094 0.000 3.416 101 R HA -0.201 4.139 4.340 -0.000 0.000 0.263 101 R C -0.415 175.916 176.300 0.052 0.000 1.053 101 R CA 0.279 56.412 56.100 0.055 0.000 0.705 101 R CB -1.782 28.548 30.300 0.050 0.000 1.124 101 R HN 0.290 nan 8.270 nan 0.000 0.444 102 R N 0.472 121.003 120.500 0.052 0.000 2.428 102 R HA 0.258 4.598 4.340 -0.000 0.000 0.294 102 R C 0.754 177.057 176.300 0.004 0.000 1.000 102 R CA -0.019 56.093 56.100 0.020 0.000 0.960 102 R CB 1.283 31.579 30.300 -0.006 0.000 1.076 102 R HN 0.204 nan 8.270 nan 0.000 0.475 103 T N -0.436 114.116 114.554 -0.002 0.000 2.874 103 T HA 0.216 4.566 4.350 -0.000 0.000 0.281 103 T C -1.869 172.823 174.700 -0.013 0.000 0.994 103 T CA -1.787 60.307 62.100 -0.010 0.000 1.015 103 T CB 1.340 70.201 68.868 -0.011 0.000 1.028 103 T HN 0.233 nan 8.240 nan 0.000 0.523 104 P HA -0.084 nan 4.420 nan 0.000 0.216 104 P C 1.692 178.991 177.300 -0.002 0.000 1.150 104 P CA 0.395 63.479 63.100 -0.028 0.000 0.843 104 P CB -0.079 31.590 31.700 -0.052 0.000 0.787 105 L N 0.083 121.300 121.223 -0.009 0.000 2.012 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 105 L C 1.582 178.454 176.870 0.005 0.000 1.073 105 L CA 2.115 56.952 54.840 -0.005 0.000 0.748 105 L CB -1.423 40.623 42.059 -0.022 0.000 0.891 105 L HN -0.123 nan 8.230 nan 0.000 0.431 106 D N -0.208 120.192 120.400 -0.001 0.000 2.149 106 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 106 D C 2.296 178.600 176.300 0.007 0.000 0.990 106 D CA 2.001 55.999 54.000 -0.004 0.000 0.839 106 D CB -0.119 40.675 40.800 -0.010 0.000 0.948 106 D HN 0.492 nan 8.370 nan 0.000 0.460 107 I N 1.071 121.658 120.570 0.029 0.000 2.286 107 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 107 I C 2.532 178.747 176.117 0.164 0.000 1.104 107 I CA 0.827 62.171 61.300 0.073 0.000 1.397 107 I CB -0.265 37.781 38.000 0.076 0.000 1.072 107 I HN -0.100 nan 8.210 nan 0.000 0.417 108 A N 1.097 124.038 122.820 0.202 0.000 1.933 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 108 A C 2.314 179.920 177.584 0.036 0.000 1.175 108 A CA 1.400 53.554 52.037 0.196 0.000 0.628 108 A CB -0.809 18.297 19.000 0.176 0.000 0.814 108 A HN 0.383 nan 8.150 nan 0.000 0.444 109 L N -0.821 120.412 121.223 0.018 0.000 2.083 109 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 109 L C 2.827 179.692 176.870 -0.009 0.000 1.083 109 L CA 1.013 55.848 54.840 -0.009 0.000 0.752 109 L CB -0.714 41.336 42.059 -0.014 0.000 0.899 109 L HN 0.488 nan 8.230 nan 0.000 0.433 110 G N -0.326 108.473 108.800 -0.002 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 1.549 176.441 174.900 -0.012 0.000 1.171 110 G CA 0.953 46.050 45.100 -0.005 0.000 0.775 110 G HN 0.201 nan 8.290 nan 0.000 0.543 111 M N 2.351 121.925 119.600 -0.044 0.000 2.108 111 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 111 M C 2.747 178.992 176.300 -0.092 0.000 1.066 111 M CA 2.153 57.374 55.300 -0.132 0.000 1.107 111 M CB -0.529 31.803 32.600 -0.447 0.000 1.356 111 M HN 0.336 nan 8.290 nan 0.000 0.406 112 S N -1.030 114.632 115.700 -0.063 0.000 2.383 112 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 112 S C 1.876 176.472 174.600 -0.006 0.000 1.030 112 S CA 1.564 59.749 58.200 -0.026 0.000 1.002 112 S CB -1.318 61.875 63.200 -0.012 0.000 0.829 112 S HN 0.382 nan 8.310 nan 0.000 0.467 113 V N 2.173 122.085 119.914 -0.004 0.000 2.295 113 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 113 V C 2.611 178.708 176.094 0.005 0.000 1.049 113 V CA 1.932 64.236 62.300 0.006 0.000 1.024 113 V CB -0.823 31.006 31.823 0.010 0.000 0.648 113 V HN 0.498 nan 8.190 nan 0.000 0.447 114 L N -0.617 120.610 121.223 0.007 0.000 2.046 114 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 114 L C 2.493 179.358 176.870 -0.008 0.000 1.077 114 L CA 1.065 55.909 54.840 0.006 0.000 0.747 114 L CB -0.801 41.286 42.059 0.048 0.000 0.896 114 L HN 0.184 nan 8.230 nan 0.000 0.432 115 V N -0.317 119.593 119.914 -0.005 0.000 2.287 115 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 115 V C 2.595 178.693 176.094 0.006 0.000 1.053 115 V CA 2.477 64.779 62.300 0.003 0.000 1.027 115 V CB -0.836 30.990 31.823 0.005 0.000 0.646 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 T N -0.713 113.846 114.554 0.008 0.000 2.788 116 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 116 T C 1.924 176.624 174.700 0.001 0.000 1.044 116 T CA 1.645 63.751 62.100 0.011 0.000 1.139 116 T CB -0.267 68.611 68.868 0.017 0.000 0.867 116 T HN 0.556 nan 8.240 nan 0.000 0.454 117 Q N 0.150 119.944 119.800 -0.010 0.000 2.096 117 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 117 Q C 2.535 178.518 176.000 -0.028 0.000 0.982 117 Q CA 1.207 56.996 55.803 -0.023 0.000 0.850 117 Q CB -0.324 28.390 28.738 -0.041 0.000 0.901 117 Q HN 0.370 nan 8.270 nan 0.000 0.422 118 V N 0.867 120.765 119.914 -0.027 0.000 2.323 118 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 118 V C 2.127 178.220 176.094 -0.001 0.000 1.041 118 V CA 1.414 63.703 62.300 -0.019 0.000 1.025 118 V CB -0.466 31.351 31.823 -0.010 0.000 0.656 118 V HN 0.346 nan 8.190 nan 0.000 0.451 119 L N 0.803 122.029 121.223 0.005 0.000 2.191 119 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 119 L C 2.307 179.183 176.870 0.009 0.000 1.103 119 L CA 1.896 56.743 54.840 0.011 0.000 0.769 119 L CB -0.838 41.229 42.059 0.013 0.000 0.908 119 L HN 0.575 nan 8.230 nan 0.000 0.438 120 T N -4.801 109.756 114.554 0.005 0.000 3.163 120 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 120 T C 1.469 176.172 174.700 0.004 0.000 1.056 120 T CA 0.348 62.451 62.100 0.005 0.000 0.947 120 T CB -0.009 68.861 68.868 0.004 0.000 1.016 120 T HN 0.303 nan 8.240 nan 0.000 0.554 121 S N 0.572 116.275 115.700 0.005 0.000 2.593 121 S HA 0.522 4.992 4.470 -0.000 0.000 0.217 121 S C 1.144 175.757 174.600 0.022 0.000 0.966 121 S CA -0.241 57.962 58.200 0.006 0.000 0.914 121 S CB -0.445 62.755 63.200 -0.002 0.000 0.776 121 S HN 0.757 nan 8.310 nan 0.000 0.523 122 A N 0.876 123.713 122.820 0.027 0.000 2.561 122 A HA 0.493 4.812 4.320 -0.000 0.000 0.234 122 A C 1.623 179.231 177.584 0.041 0.000 1.055 122 A CA 0.408 52.471 52.037 0.042 0.000 0.756 122 A CB -1.023 17.997 19.000 0.034 0.000 0.986 122 A HN 1.532 nan 8.150 nan 0.000 0.505 123 G N 1.246 110.084 108.800 0.063 0.000 2.363 123 G HA2 0.064 4.024 3.960 -0.000 0.000 0.238 123 G HA3 0.064 4.024 3.960 -0.000 0.000 0.238 123 G C 1.882 176.814 174.900 0.055 0.000 1.062 123 G CA 0.982 46.109 45.100 0.046 0.000 0.629 123 G HN 2.950 nan 8.290 nan 0.000 0.514 124 G N -0.989 107.841 108.800 0.049 0.000 2.634 124 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.309 124 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.309 124 G C 0.371 175.281 174.900 0.016 0.000 1.265 124 G CA 1.399 46.520 45.100 0.035 0.000 0.998 124 G HN 1.644 nan 8.290 nan 0.000 0.551 125 V N 1.695 121.618 119.914 0.014 0.000 2.288 125 V HA 0.559 4.679 4.120 -0.000 0.000 0.266 125 V C 1.380 177.476 176.094 0.002 0.000 1.048 125 V CA 1.093 63.394 62.300 0.002 0.000 0.842 125 V CB -0.070 31.749 31.823 -0.007 0.000 1.064 125 V HN 2.637 nan 8.190 nan 0.000 0.472 126 G N 3.728 112.524 108.800 -0.007 0.000 2.143 126 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 126 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 126 G C 0.319 175.194 174.900 -0.043 0.000 0.991 126 G CA 0.478 45.566 45.100 -0.021 0.000 0.689 126 G HN 1.051 nan 8.290 nan 0.000 0.522 127 T N -3.458 111.069 114.554 -0.045 0.000 2.949 127 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 127 T C 1.365 175.964 174.700 -0.167 0.000 1.034 127 T CA 0.780 62.799 62.100 -0.134 0.000 1.018 127 T CB 1.736 70.548 68.868 -0.093 0.000 1.135 127 T HN 0.930 nan 8.240 nan 0.000 0.532 128 T N -1.509 112.846 114.554 -0.331 0.000 3.144 128 T HA 0.237 4.587 4.350 -0.000 0.000 0.249 128 T C 0.105 174.697 174.700 -0.179 0.000 1.089 128 T CA -0.381 61.575 62.100 -0.240 0.000 0.989 128 T CB -1.005 67.714 68.868 -0.249 0.000 0.992 128 T HN 0.635 nan 8.240 nan 0.000 0.540 129 Y N 3.037 123.337 120.300 0.000 0.000 2.336 129 Y HA 0.377 4.927 4.550 -0.000 0.000 0.331 129 Y C -1.697 174.205 175.900 0.003 0.000 1.211 129 Y CA -2.616 55.486 58.100 0.003 0.000 1.346 129 Y CB 0.645 39.109 38.460 0.006 0.000 1.271 129 Y HN 0.111 nan 8.280 nan 0.000 0.538 130 P HA 0.194 nan 4.420 nan 0.000 0.276 130 P C -1.069 176.282 177.300 0.085 0.000 1.261 130 P CA -0.526 62.635 63.100 0.102 0.000 0.800 130 P CB 0.805 32.553 31.700 0.080 0.000 1.066 131 A N 1.863 124.716 122.820 0.054 0.000 2.425 131 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 131 A C -1.807 175.798 177.584 0.034 0.000 1.084 131 A CA -0.992 51.069 52.037 0.039 0.000 0.781 131 A CB -1.328 17.689 19.000 0.029 0.000 1.019 131 A HN 0.457 nan 8.150 nan 0.000 0.490 132 P HA 0.221 nan 4.420 nan 0.000 0.274 132 P C -0.467 176.851 177.300 0.030 0.000 1.256 132 P CA -0.332 62.784 63.100 0.026 0.000 0.795 132 P CB 0.599 32.313 31.700 0.023 0.000 1.038 133 K N -0.363 120.058 120.400 0.034 0.000 2.149 133 K HA 0.424 4.744 4.320 -0.000 0.000 0.245 133 K C -0.293 176.332 176.600 0.041 0.000 1.024 133 K CA -0.586 55.724 56.287 0.037 0.000 0.899 133 K CB 0.463 32.987 32.500 0.040 0.000 1.038 133 K HN 0.172 nan 8.250 nan 0.000 0.496 134 V N 2.061 122.002 119.914 0.046 0.000 2.789 134 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 134 V C -1.848 174.285 176.094 0.065 0.000 1.073 134 V CA -0.974 61.359 62.300 0.054 0.000 0.921 134 V CB 1.841 33.692 31.823 0.047 0.000 1.009 134 V HN 0.514 nan 8.190 nan 0.000 0.426 135 L N 6.732 128.000 121.223 0.075 0.000 2.372 135 L HA 0.672 5.012 4.340 -0.000 0.000 0.274 135 L C -0.798 176.135 176.870 0.106 0.000 0.988 135 L CA -0.059 54.830 54.840 0.082 0.000 0.833 135 L CB 1.811 43.900 42.059 0.049 0.000 1.236 135 L HN 0.474 nan 8.230 nan 0.000 0.410 136 V N 5.969 125.967 119.914 0.140 0.000 2.461 136 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 136 V C -0.188 176.025 176.094 0.198 0.000 1.047 136 V CA -0.394 62.005 62.300 0.165 0.000 0.955 136 V CB 1.425 33.365 31.823 0.196 0.000 0.988 136 V HN 0.531 nan 8.190 nan 0.000 0.471 137 V N 4.718 124.748 119.914 0.194 0.000 2.407 137 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 137 V C 0.186 176.472 176.094 0.319 0.000 1.018 137 V CA -0.593 61.796 62.300 0.148 0.000 0.842 137 V CB 2.126 34.017 31.823 0.112 0.000 0.996 137 V HN 0.972 nan 8.190 nan 0.000 0.426 138 S N 6.641 122.533 115.700 0.320 0.000 2.523 138 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 138 S C -2.255 172.381 174.600 0.059 0.000 1.281 138 S CA -1.193 57.153 58.200 0.243 0.000 1.050 138 S CB 1.131 64.409 63.200 0.130 0.000 0.937 138 S HN 0.587 nan 8.310 nan 0.000 0.492 139 P HA 0.364 nan 4.420 nan 0.000 0.274 139 P C -2.781 174.512 177.300 -0.010 0.000 1.246 139 P CA -1.711 61.419 63.100 0.051 0.000 0.795 139 P CB -0.797 30.938 31.700 0.058 0.000 1.006 140 P HA 0.262 nan 4.420 nan 0.000 0.272 140 P C -2.356 174.915 177.300 -0.048 0.000 1.223 140 P CA -1.416 61.663 63.100 -0.036 0.000 0.784 140 P CB -1.356 30.332 31.700 -0.020 0.000 0.923 141 P HA 0.052 nan 4.420 nan 0.000 0.266 141 P C -0.087 177.151 177.300 -0.103 0.000 1.195 141 P CA 0.320 63.367 63.100 -0.090 0.000 0.768 141 P CB 0.262 31.912 31.700 -0.084 0.000 0.838 142 L N 1.291 122.425 121.223 -0.148 0.000 2.476 142 L HA 0.411 4.751 4.340 -0.000 0.000 0.264 142 L C 0.931 177.706 176.870 -0.158 0.000 1.224 142 L CA 0.019 54.731 54.840 -0.214 0.000 0.821 142 L CB -0.001 41.862 42.059 -0.328 0.000 1.101 142 L HN 0.422 nan 8.230 nan 0.000 0.488 143 A N 1.390 124.109 122.820 -0.169 0.000 2.437 143 A HA 0.803 5.123 4.320 -0.000 0.000 0.292 143 A C -2.621 174.902 177.584 -0.102 0.000 1.173 143 A CA -1.706 50.267 52.037 -0.106 0.000 0.785 143 A CB 0.996 19.951 19.000 -0.074 0.000 1.351 143 A HN 0.426 nan 8.150 nan 0.000 0.431 144 P HA 0.276 nan 4.420 nan 0.000 0.266 144 P C -0.878 176.414 177.300 -0.013 0.000 1.195 144 P CA 0.717 63.801 63.100 -0.028 0.000 0.768 144 P CB 0.226 31.922 31.700 -0.007 0.000 0.838 145 M N 5.531 125.140 119.600 0.015 0.000 2.125 145 M HA 0.297 4.777 4.480 -0.000 0.000 0.321 145 M C -1.827 174.555 176.300 0.137 0.000 0.983 145 M CA -1.764 53.580 55.300 0.073 0.000 0.934 145 M CB 2.281 34.930 32.600 0.082 0.000 1.542 145 M HN 0.185 nan 8.290 nan 0.000 0.424 146 P HA -0.087 nan 4.420 nan 0.000 0.225 146 P C -0.094 177.309 177.300 0.170 0.000 1.156 146 P CA 0.987 64.171 63.100 0.141 0.000 0.787 146 P CB 0.080 31.855 31.700 0.124 0.000 0.802 147 H N 0.422 119.623 119.070 0.218 0.000 2.690 147 H HA 0.120 4.676 4.556 0.000 0.000 0.314 147 H C -1.580 173.867 175.328 0.200 0.000 1.069 147 H CA -1.866 54.306 56.048 0.208 0.000 1.436 147 H CB 1.201 31.108 29.762 0.242 0.000 1.462 147 H HN -0.122 nan 8.280 nan 0.000 0.511 148 P HA -0.182 nan 4.420 nan 0.000 0.217 148 P C 1.714 179.234 177.300 0.366 0.000 1.148 148 P CA 1.207 64.424 63.100 0.195 0.000 0.828 148 P CB -0.037 31.713 31.700 0.083 0.000 0.783 149 W N -0.782 120.758 121.300 0.401 0.000 2.443 149 W HA -0.072 4.588 4.660 -0.000 0.000 0.296 149 W C 1.720 178.361 176.519 0.204 0.000 1.202 149 W CA 0.715 58.166 57.345 0.177 0.000 1.312 149 W CB -0.739 28.719 29.460 -0.004 0.000 1.120 149 W HN -0.090 nan 8.180 nan 0.000 0.536 150 F N 1.346 121.424 119.950 0.213 0.000 2.161 150 F HA -0.305 4.222 4.527 -0.000 0.000 0.300 150 F C 2.688 178.549 175.800 0.102 0.000 1.089 150 F CA 1.511 59.590 58.000 0.132 0.000 1.282 150 F CB -0.499 38.629 39.000 0.213 0.000 1.010 150 F HN -0.061 nan 8.300 nan 0.000 0.485 151 Q N 0.408 120.381 119.800 0.288 0.000 2.061 151 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 151 Q C 2.275 178.307 176.000 0.053 0.000 0.984 151 Q CA 1.608 57.503 55.803 0.154 0.000 0.846 151 Q CB -0.354 28.458 28.738 0.124 0.000 0.902 151 Q HN 0.484 nan 8.270 nan 0.000 0.421 152 L N 0.484 121.682 121.223 -0.042 0.000 1.994 152 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 152 L C 2.455 179.160 176.870 -0.275 0.000 1.071 152 L CA 1.230 55.967 54.840 -0.172 0.000 0.745 152 L CB -0.503 41.400 42.059 -0.259 0.000 0.892 152 L HN 0.379 nan 8.230 nan 0.000 0.431 153 I N -4.551 115.744 120.570 -0.458 0.000 2.676 153 I HA -0.180 3.990 4.170 -0.000 0.000 0.259 153 I C 1.538 177.410 176.117 -0.408 0.000 1.194 153 I CA 1.336 62.354 61.300 -0.471 0.000 1.473 153 I CB -0.249 37.390 38.000 -0.602 0.000 1.096 153 I HN 0.019 nan 8.210 nan 0.000 0.443 154 F N 1.843 121.710 119.950 -0.139 0.000 2.641 154 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 154 F C 1.105 176.846 175.800 -0.097 0.000 1.098 154 F CA -0.507 57.420 58.000 -0.121 0.000 1.318 154 F CB 0.124 39.049 39.000 -0.125 0.000 1.035 154 F HN 0.089 nan 8.300 nan 0.000 0.551 155 E N 0.409 120.628 120.200 0.032 0.000 2.529 155 E HA 0.184 4.534 4.350 -0.000 0.000 0.259 155 E C 1.361 177.968 176.600 0.011 0.000 0.966 155 E CA 1.027 57.437 56.400 0.016 0.000 0.937 155 E CB 0.281 29.972 29.700 -0.015 0.000 0.923 155 E HN 0.534 nan 8.360 nan 0.000 0.468 156 G N 2.881 111.690 108.800 0.015 0.000 2.234 156 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 156 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 156 G C 0.868 175.777 174.900 0.016 0.000 0.987 156 G CA 0.469 45.573 45.100 0.006 0.000 0.625 156 G HN 0.785 nan 8.290 nan 0.000 0.532 157 G N 0.113 108.946 108.800 0.055 0.000 2.403 157 G HA2 0.087 4.047 3.960 -0.000 0.000 0.216 157 G HA3 0.087 4.047 3.960 -0.000 0.000 0.216 157 G C 1.209 176.111 174.900 0.004 0.000 1.154 157 G CA 1.586 46.737 45.100 0.084 0.000 0.784 157 G HN 0.669 nan 8.290 nan 0.000 0.538 158 E N -0.167 120.015 120.200 -0.030 0.000 2.058 158 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 158 E C 2.412 178.980 176.600 -0.055 0.000 0.997 158 E CA 1.505 57.864 56.400 -0.069 0.000 0.801 158 E CB -0.110 29.549 29.700 -0.068 0.000 0.746 158 E HN 0.369 nan 8.360 nan 0.000 0.450 159 Q N 1.006 120.784 119.800 -0.037 0.000 2.084 159 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 159 Q C 1.738 177.712 176.000 -0.044 0.000 0.978 159 Q CA 1.940 57.720 55.803 -0.038 0.000 0.844 159 Q CB 0.009 28.730 28.738 -0.028 0.000 0.898 159 Q HN 0.201 nan 8.270 nan 0.000 0.426 160 K N -0.670 119.707 120.400 -0.037 0.000 2.057 160 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 160 K C 2.092 178.648 176.600 -0.073 0.000 1.050 160 K CA 1.660 57.919 56.287 -0.047 0.000 0.935 160 K CB -0.320 32.163 32.500 -0.028 0.000 0.715 160 K HN 0.505 nan 8.250 nan 0.000 0.439 161 T N -0.718 113.792 114.554 -0.074 0.000 2.881 161 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 161 T C 2.084 176.717 174.700 -0.111 0.000 1.068 161 T CA 1.742 63.781 62.100 -0.102 0.000 1.131 161 T CB -0.888 67.919 68.868 -0.102 0.000 0.871 161 T HN 0.335 nan 8.240 nan 0.000 0.479 162 T N -0.053 114.448 114.554 -0.090 0.000 2.929 162 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 162 T C 1.633 176.278 174.700 -0.092 0.000 1.085 162 T CA 0.909 62.959 62.100 -0.084 0.000 1.125 162 T CB -0.277 68.551 68.868 -0.067 0.000 0.874 162 T HN 0.343 nan 8.240 nan 0.000 0.494 163 E N 0.663 120.802 120.200 -0.103 0.000 2.474 163 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 163 E C 2.052 178.555 176.600 -0.163 0.000 1.041 163 E CA 0.011 56.346 56.400 -0.109 0.000 0.874 163 E CB -0.099 29.548 29.700 -0.088 0.000 0.914 163 E HN 0.525 nan 8.360 nan 0.000 0.498 164 L N 0.433 121.516 121.223 -0.232 0.000 2.093 164 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 164 L C 2.436 179.069 176.870 -0.395 0.000 1.085 164 L CA 1.042 55.610 54.840 -0.454 0.000 0.755 164 L CB -0.508 41.178 42.059 -0.622 0.000 0.904 164 L HN 0.054 nan 8.230 nan 0.000 0.435 165 A N 0.404 123.121 122.820 -0.171 0.000 1.902 165 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 165 A C 2.443 179.955 177.584 -0.120 0.000 1.181 165 A CA 1.885 53.931 52.037 0.015 0.000 0.623 165 A CB -0.568 18.474 19.000 0.071 0.000 0.818 165 A HN 0.370 nan 8.150 nan 0.000 0.443 166 R N 0.045 120.470 120.500 -0.126 0.000 2.070 166 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 166 R C 2.110 178.322 176.300 -0.146 0.000 1.137 166 R CA 2.282 58.302 56.100 -0.134 0.000 0.945 166 R CB -0.548 29.696 30.300 -0.093 0.000 0.845 166 R HN 0.497 nan 8.270 nan 0.000 0.430 167 V N -1.581 118.267 119.914 -0.111 0.000 2.453 167 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 167 V C 2.007 178.134 176.094 0.056 0.000 1.048 167 V CA 1.079 63.355 62.300 -0.040 0.000 1.049 167 V CB -1.019 30.797 31.823 -0.012 0.000 0.672 167 V HN 0.196 nan 8.190 nan 0.000 0.457 168 Y N 1.409 121.610 120.300 -0.165 0.000 2.242 168 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 168 Y C 3.236 178.835 175.900 -0.502 0.000 1.137 168 Y CA 1.115 59.105 58.100 -0.182 0.000 1.181 168 Y CB -1.241 37.245 38.460 0.043 0.000 0.989 168 Y HN 0.412 nan 8.280 nan 0.000 0.527 169 S N -0.150 115.091 115.700 -0.765 0.000 2.368 169 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 169 S C 2.318 176.720 174.600 -0.330 0.000 1.030 169 S CA 1.150 58.794 58.200 -0.927 0.000 0.999 169 S CB -0.425 62.279 63.200 -0.826 0.000 0.844 169 S HN 0.426 nan 8.310 nan 0.000 0.459 170 A N 1.317 124.019 122.820 -0.197 0.000 1.873 170 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 170 A C 2.162 179.733 177.584 -0.020 0.000 1.186 170 A CA 1.627 53.615 52.037 -0.081 0.000 0.616 170 A CB -0.935 18.022 19.000 -0.072 0.000 0.823 170 A HN 0.579 nan 8.150 nan 0.000 0.442 171 L N -0.126 121.080 121.223 -0.029 0.000 2.017 171 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 171 L C 2.643 179.557 176.870 0.074 0.000 1.073 171 L CA 2.380 57.232 54.840 0.019 0.000 0.745 171 L CB -0.777 41.279 42.059 -0.006 0.000 0.894 171 L HN 0.329 nan 8.230 nan 0.000 0.432 172 A N -1.443 121.393 122.820 0.026 0.000 1.902 172 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 172 A C 2.527 180.160 177.584 0.083 0.000 1.181 172 A CA 2.000 54.080 52.037 0.072 0.000 0.623 172 A CB -1.215 17.860 19.000 0.124 0.000 0.818 172 A HN 0.575 nan 8.150 nan 0.000 0.443 173 S N -1.560 114.176 115.700 0.060 0.000 2.356 173 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 173 S C 1.778 176.440 174.600 0.103 0.000 1.032 173 S CA 1.661 59.902 58.200 0.069 0.000 1.005 173 S CB -0.530 62.698 63.200 0.048 0.000 0.867 173 S HN 0.570 nan 8.310 nan 0.000 0.449 174 F N 1.604 121.545 119.950 -0.015 0.000 2.095 174 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 174 F C 2.145 177.943 175.800 -0.003 0.000 1.104 174 F CA 1.751 59.745 58.000 -0.009 0.000 1.232 174 F CB -0.178 38.814 39.000 -0.014 0.000 0.987 174 F HN 0.223 nan 8.300 nan 0.000 0.475 175 M N 0.030 119.721 119.600 0.152 0.000 2.618 175 M HA -0.022 4.458 4.480 -0.000 0.000 0.240 175 M C -0.062 176.241 176.300 0.005 0.000 1.123 175 M CA 0.524 55.862 55.300 0.063 0.000 1.060 175 M CB 0.086 32.753 32.600 0.112 0.000 1.535 175 M HN -0.101 nan 8.290 nan 0.000 0.507 176 K N 0.649 121.052 120.400 0.006 0.000 3.150 176 K HA -0.114 4.206 4.320 -0.000 0.000 0.267 176 K C -0.750 175.868 176.600 0.030 0.000 1.028 176 K CA 0.526 56.816 56.287 0.004 0.000 0.753 176 K CB -2.687 29.794 32.500 -0.031 0.000 1.288 176 K HN 0.462 nan 8.250 nan 0.000 0.473 177 V N -3.452 116.496 119.914 0.057 0.000 2.914 177 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 177 V C -2.383 173.776 176.094 0.109 0.000 1.084 177 V CA -2.544 59.799 62.300 0.071 0.000 0.963 177 V CB 2.185 34.050 31.823 0.069 0.000 1.025 177 V HN -0.091 nan 8.190 nan 0.000 0.432 178 P HA 0.372 nan 4.420 nan 0.000 0.269 178 P C -1.266 176.169 177.300 0.226 0.000 1.209 178 P CA 0.257 63.442 63.100 0.143 0.000 0.776 178 P CB 0.196 31.950 31.700 0.091 0.000 0.876 179 F N 3.585 123.595 119.950 0.100 0.000 2.565 179 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 179 F C -1.951 173.971 175.800 0.203 0.000 1.091 179 F CA -1.256 56.821 58.000 0.129 0.000 0.915 179 F CB 1.341 40.403 39.000 0.102 0.000 1.208 179 F HN 0.189 nan 8.300 nan 0.000 0.453 180 F N 4.939 124.195 119.950 -1.157 0.000 2.588 180 F HA 0.359 4.886 4.527 0.000 0.000 0.314 180 F C -1.550 173.567 175.800 -1.138 0.000 1.134 180 F CA -0.746 56.684 58.000 -0.951 0.000 0.961 180 F CB 1.218 39.965 39.000 -0.422 0.000 1.239 180 F HN 0.487 nan 8.300 nan 0.000 0.448 181 D N 4.523 123.983 120.400 -1.567 0.000 2.359 181 D HA 0.453 5.093 4.640 -0.000 0.000 0.230 181 D C 0.779 176.460 176.300 -1.031 0.000 1.118 181 D CA 0.306 53.751 54.000 -0.924 0.000 0.844 181 D CB 1.825 42.368 40.800 -0.427 0.000 1.059 181 D HN 0.706 nan 8.370 nan 0.000 0.493 182 A N 3.368 125.864 122.820 -0.539 0.000 1.940 182 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 182 A C 2.037 179.441 177.584 -0.299 0.000 1.176 182 A CA 1.610 53.453 52.037 -0.322 0.000 0.631 182 A CB -0.809 18.107 19.000 -0.141 0.000 0.814 182 A HN 0.642 nan 8.150 nan 0.000 0.446 183 G N -0.100 108.547 108.800 -0.254 0.000 2.498 183 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 183 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 183 G C 1.727 176.505 174.900 -0.203 0.000 1.119 183 G CA 1.447 46.432 45.100 -0.191 0.000 0.766 183 G HN 0.862 nan 8.290 nan 0.000 0.552 184 S N -0.050 115.477 115.700 -0.289 0.000 2.481 184 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 184 S C 1.962 176.463 174.600 -0.165 0.000 0.996 184 S CA 1.356 59.414 58.200 -0.236 0.000 0.942 184 S CB 0.055 63.069 63.200 -0.311 0.000 0.768 184 S HN 0.703 nan 8.310 nan 0.000 0.520 185 V N -1.220 118.596 119.914 -0.164 0.000 3.562 185 V HA 0.552 4.672 4.120 -0.000 0.000 0.270 185 V C 0.298 176.315 176.094 -0.130 0.000 1.418 185 V CA -0.265 61.978 62.300 -0.095 0.000 1.033 185 V CB -0.551 31.269 31.823 -0.005 0.000 0.820 185 V HN 0.634 nan 8.190 nan 0.000 0.441 186 I N -0.761 119.703 120.570 -0.177 0.000 2.994 186 I HA 0.891 5.061 4.170 -0.000 0.000 0.306 186 I C -0.453 175.558 176.117 -0.177 0.000 1.195 186 I CA -0.644 60.533 61.300 -0.204 0.000 1.001 186 I CB 2.283 40.081 38.000 -0.336 0.000 1.244 186 I HN 0.067 nan 8.210 nan 0.000 0.437 187 S N 1.328 116.941 115.700 -0.144 0.000 2.638 187 S HA 0.505 4.975 4.470 -0.000 0.000 0.298 187 S C -0.087 174.461 174.600 -0.086 0.000 1.111 187 S CA -0.645 57.495 58.200 -0.101 0.000 1.027 187 S CB 1.472 64.630 63.200 -0.070 0.000 1.064 187 S HN 0.670 nan 8.310 nan 0.000 0.525 188 T N 2.516 117.055 114.554 -0.026 0.000 2.775 188 T HA 0.197 4.547 4.350 -0.000 0.000 0.287 188 T C -0.359 174.368 174.700 0.045 0.000 0.909 188 T CA -0.098 62.039 62.100 0.062 0.000 1.081 188 T CB -0.126 68.762 68.868 0.033 0.000 0.891 188 T HN 0.563 nan 8.240 nan 0.000 0.544 189 D N 1.975 122.423 120.400 0.081 0.000 2.433 189 D HA 0.162 4.802 4.640 -0.000 0.000 0.211 189 D C 1.440 177.811 176.300 0.118 0.000 1.114 189 D CA -0.077 53.964 54.000 0.068 0.000 0.837 189 D CB 0.293 41.115 40.800 0.038 0.000 0.984 189 D HN 0.629 nan 8.370 nan 0.000 0.505 190 G N 0.778 109.686 108.800 0.180 0.000 2.559 190 G HA2 0.063 4.023 3.960 -0.000 0.000 0.235 190 G HA3 0.063 4.023 3.960 -0.000 0.000 0.235 190 G C 1.325 176.319 174.900 0.156 0.000 1.266 190 G CA -0.415 44.815 45.100 0.216 0.000 0.847 190 G HN 0.099 nan 8.290 nan 0.000 0.583 191 V N 1.008 121.027 119.914 0.175 0.000 2.594 191 V HA -0.132 3.988 4.120 -0.000 0.000 0.253 191 V C 2.256 178.445 176.094 0.158 0.000 1.069 191 V CA 2.673 65.063 62.300 0.150 0.000 1.082 191 V CB -0.419 31.496 31.823 0.153 0.000 0.680 191 V HN 0.885 nan 8.190 nan 0.000 0.469 192 D N -0.746 119.768 120.400 0.189 0.000 2.340 192 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 192 D C 1.565 177.874 176.300 0.014 0.000 1.039 192 D CA 0.890 55.005 54.000 0.193 0.000 0.866 192 D CB -0.154 40.843 40.800 0.328 0.000 0.913 192 D HN 0.598 nan 8.370 nan 0.000 0.523 193 G N 0.196 108.979 108.800 -0.030 0.000 2.159 193 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 193 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 193 G C 0.804 175.525 174.900 -0.297 0.000 0.977 193 G CA 0.606 45.632 45.100 -0.124 0.000 0.652 193 G HN 0.472 nan 8.290 nan 0.000 0.531 194 I N -1.406 118.923 120.570 -0.401 0.000 4.228 194 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 194 I C 1.209 176.922 176.117 -0.672 0.000 1.206 194 I CA -0.163 60.680 61.300 -0.762 0.000 1.322 194 I CB 0.240 37.453 38.000 -1.312 0.000 1.411 194 I HN 0.188 nan 8.210 nan 0.000 0.454 195 H N -0.409 118.577 119.070 -0.139 0.000 2.585 195 H HA 0.471 5.027 4.556 -0.000 0.000 0.338 195 H C -0.971 174.517 175.328 0.266 0.000 1.295 195 H CA -0.577 55.447 56.048 -0.041 0.000 1.356 195 H CB 0.995 30.797 29.762 0.066 0.000 1.736 195 H HN -0.138 nan 8.280 nan 0.000 0.629 196 F N 0.803 120.982 119.950 0.382 0.000 2.399 196 F HA 0.224 4.751 4.527 -0.000 0.000 0.334 196 F C 0.980 176.967 175.800 0.312 0.000 1.097 196 F CA -1.123 57.033 58.000 0.260 0.000 1.076 196 F CB 1.472 40.598 39.000 0.209 0.000 1.162 196 F HN 0.523 nan 8.300 nan 0.000 0.495 197 T N -1.783 112.985 114.554 0.357 0.000 2.754 197 T HA 0.063 4.413 4.350 -0.000 0.000 0.286 197 T C 1.002 175.719 174.700 0.027 0.000 0.997 197 T CA -0.558 61.692 62.100 0.250 0.000 0.982 197 T CB 1.360 70.313 68.868 0.142 0.000 1.027 197 T HN 0.811 nan 8.240 nan 0.000 0.529 198 E N 0.524 120.710 120.200 -0.022 0.000 2.058 198 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 198 E C 2.292 178.818 176.600 -0.123 0.000 0.997 198 E CA 1.348 57.635 56.400 -0.188 0.000 0.801 198 E CB -0.676 29.001 29.700 -0.039 0.000 0.746 198 E HN 0.786 nan 8.360 nan 0.000 0.450 199 A N 0.764 123.551 122.820 -0.055 0.000 1.930 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 199 A C 1.859 179.383 177.584 -0.101 0.000 1.175 199 A CA 1.677 53.677 52.037 -0.062 0.000 0.627 199 A CB -0.806 18.171 19.000 -0.037 0.000 0.815 199 A HN 0.405 nan 8.150 nan 0.000 0.443 200 N N 0.145 118.774 118.700 -0.119 0.000 2.104 200 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 200 N C 1.577 176.929 175.510 -0.263 0.000 1.024 200 N CA 1.306 54.203 53.050 -0.255 0.000 0.853 200 N CB -0.215 38.073 38.487 -0.331 0.000 1.008 200 N HN 0.504 nan 8.380 nan 0.000 0.424 201 N N 0.893 119.523 118.700 -0.117 0.000 2.120 201 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 201 N C 1.877 177.392 175.510 0.008 0.000 1.024 201 N CA 0.862 53.926 53.050 0.024 0.000 0.852 201 N CB -0.129 38.318 38.487 -0.065 0.000 1.003 201 N HN 0.223 nan 8.380 nan 0.000 0.424 202 R N 1.731 122.198 120.500 -0.056 0.000 2.070 202 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 202 R C 1.350 177.617 176.300 -0.055 0.000 1.137 202 R CA 1.731 57.806 56.100 -0.042 0.000 0.945 202 R CB -0.581 29.689 30.300 -0.051 0.000 0.845 202 R HN 0.089 nan 8.270 nan 0.000 0.430 203 D N 0.113 120.459 120.400 -0.091 0.000 2.117 203 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 203 D C 1.802 178.028 176.300 -0.123 0.000 0.987 203 D CA 1.201 55.139 54.000 -0.103 0.000 0.829 203 D CB -0.297 40.431 40.800 -0.120 0.000 0.961 203 D HN 0.212 nan 8.370 nan 0.000 0.460 204 L N 0.792 121.908 121.223 -0.178 0.000 2.056 204 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 204 L C 2.198 178.960 176.870 -0.180 0.000 1.078 204 L CA 1.821 56.518 54.840 -0.239 0.000 0.749 204 L CB -0.917 40.872 42.059 -0.449 0.000 0.901 204 L HN 0.046 nan 8.230 nan 0.000 0.433 205 G N -0.999 107.785 108.800 -0.026 0.000 2.440 205 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 205 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 205 G C 1.540 176.421 174.900 -0.031 0.000 1.154 205 G CA 1.139 46.282 45.100 0.073 0.000 0.767 205 G HN 0.319 nan 8.290 nan 0.000 0.552 206 V N 1.541 121.421 119.914 -0.057 0.000 2.295 206 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 206 V C 3.342 179.362 176.094 -0.124 0.000 1.049 206 V CA 2.131 64.384 62.300 -0.078 0.000 1.024 206 V CB -0.918 30.866 31.823 -0.064 0.000 0.648 206 V HN 0.485 nan 8.190 nan 0.000 0.447 207 A N -0.484 122.251 122.820 -0.143 0.000 1.902 207 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 207 A C 2.198 179.539 177.584 -0.405 0.000 1.181 207 A CA 1.740 53.651 52.037 -0.209 0.000 0.623 207 A CB -0.533 18.409 19.000 -0.098 0.000 0.818 207 A HN 0.507 nan 8.150 nan 0.000 0.443 208 L N -0.948 120.046 121.223 -0.381 0.000 2.217 208 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 208 L C 3.013 179.711 176.870 -0.287 0.000 1.107 208 L CA 0.712 55.301 54.840 -0.418 0.000 0.783 208 L CB -0.435 41.439 42.059 -0.308 0.000 0.919 208 L HN 0.450 nan 8.230 nan 0.000 0.442 209 A N 0.060 122.751 122.820 -0.215 0.000 1.902 209 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 209 A C 2.255 179.698 177.584 -0.235 0.000 1.181 209 A CA 1.832 53.737 52.037 -0.220 0.000 0.623 209 A CB -0.452 18.444 19.000 -0.174 0.000 0.818 209 A HN 0.482 nan 8.150 nan 0.000 0.443 210 E N -0.650 119.421 120.200 -0.216 0.000 2.085 210 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 210 E C 2.079 178.555 176.600 -0.207 0.000 0.994 210 E CA 1.352 57.640 56.400 -0.185 0.000 0.801 210 E CB -0.135 29.468 29.700 -0.162 0.000 0.743 210 E HN 0.575 nan 8.360 nan 0.000 0.453 211 Q N 0.182 119.802 119.800 -0.301 0.000 2.050 211 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 211 Q C 2.458 178.345 176.000 -0.188 0.000 0.980 211 Q CA 1.316 56.945 55.803 -0.289 0.000 0.840 211 Q CB -0.385 28.067 28.738 -0.476 0.000 0.898 211 Q HN 0.289 nan 8.270 nan 0.000 0.424 212 V N 1.187 120.980 119.914 -0.201 0.000 2.343 212 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 212 V C 2.408 178.425 176.094 -0.128 0.000 1.051 212 V CA 1.811 64.015 62.300 -0.160 0.000 1.036 212 V CB -0.496 31.186 31.823 -0.236 0.000 0.654 212 V HN 0.316 nan 8.190 nan 0.000 0.451 213 R N 0.619 121.019 120.500 -0.166 0.000 2.120 213 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 213 R C 2.577 178.864 176.300 -0.022 0.000 1.123 213 R CA 1.596 57.645 56.100 -0.084 0.000 0.975 213 R CB -0.471 29.771 30.300 -0.097 0.000 0.866 213 R HN 0.711 nan 8.270 nan 0.000 0.446 214 S N 0.481 116.154 115.700 -0.046 0.000 2.423 214 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 214 S C 1.893 176.494 174.600 0.001 0.000 1.014 214 S CA 0.796 58.984 58.200 -0.021 0.000 0.965 214 S CB -0.135 63.044 63.200 -0.035 0.000 0.785 214 S HN 0.242 nan 8.310 nan 0.000 0.495 215 L N -0.020 121.205 121.223 0.002 0.000 2.354 215 L HA 0.418 4.758 4.340 -0.000 0.000 0.212 215 L C 0.772 177.671 176.870 0.048 0.000 1.091 215 L CA 0.230 55.083 54.840 0.023 0.000 0.828 215 L CB -0.100 41.969 42.059 0.016 0.000 0.973 215 L HN 0.263 nan 8.230 nan 0.000 0.461 216 L N 0.000 121.270 121.223 0.078 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.912 54.840 0.120 0.000 0.813 216 L CB 0.000 42.191 42.059 0.219 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502