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 3fi0_1_N DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.786 176.600 0.310 0.000 0.988 2 K CA 0.000 56.421 56.287 0.224 0.000 0.838 2 K CB 0.000 32.683 32.500 0.305 0.000 1.064 3 T N 3.025 117.735 114.554 0.260 0.000 2.845 3 T HA 0.511 4.862 4.350 0.001 0.000 0.288 3 T C -0.042 174.810 174.700 0.253 0.000 0.980 3 T CA -0.290 61.981 62.100 0.286 0.000 1.071 3 T CB 0.364 69.417 68.868 0.308 0.000 0.941 3 T HN 0.270 nan 8.240 nan 0.000 0.487 4 I N 3.159 123.865 120.570 0.226 0.000 2.406 4 I HA 0.472 4.643 4.170 0.001 0.000 0.290 4 I C -1.009 175.193 176.117 0.142 0.000 0.999 4 I CA -0.861 60.522 61.300 0.137 0.000 1.124 4 I CB 1.545 39.576 38.000 0.051 0.000 1.289 4 I HN 0.537 nan 8.210 nan 0.000 0.441 5 F N 5.824 125.775 119.950 0.002 0.000 2.493 5 F HA 0.570 5.098 4.527 0.001 0.000 0.329 5 F C -0.315 175.423 175.800 -0.103 0.000 1.126 5 F CA -0.248 57.730 58.000 -0.038 0.000 0.937 5 F CB 1.715 40.728 39.000 0.021 0.000 1.146 5 F HN 0.296 nan 8.300 nan 0.000 0.442 6 S N 3.699 118.929 115.700 -0.784 0.000 2.594 6 S HA 0.732 5.203 4.470 0.001 0.000 0.296 6 S C -0.477 173.755 174.600 -0.613 0.000 1.124 6 S CA -0.454 57.449 58.200 -0.496 0.000 1.011 6 S CB 1.041 63.981 63.200 -0.434 0.000 1.016 6 S HN 1.054 nan 8.310 nan 0.000 0.485 7 G N 4.323 112.973 108.800 -0.249 0.000 2.370 7 G HA2 0.597 4.558 3.960 0.001 0.000 0.317 7 G HA3 0.597 4.558 3.960 0.001 0.000 0.317 7 G C -0.590 174.211 174.900 -0.164 0.000 1.162 7 G CA -0.535 44.458 45.100 -0.178 0.000 0.922 7 G HN 0.666 nan 8.290 nan 0.000 0.454 8 I N 1.706 122.138 120.570 -0.229 0.000 2.406 8 I HA 0.325 4.496 4.170 0.001 0.000 0.290 8 I C 0.133 176.135 176.117 -0.190 0.000 0.999 8 I CA -1.004 60.172 61.300 -0.207 0.000 1.124 8 I CB 1.347 39.162 38.000 -0.308 0.000 1.289 8 I HN 0.342 nan 8.210 nan 0.000 0.441 16 I N -0.821 119.789 120.570 0.066 0.000 3.059 16 I HA 0.379 4.550 4.170 0.001 0.000 0.270 16 I C 2.228 178.416 176.117 0.118 0.000 1.238 16 I CA 0.991 62.352 61.300 0.102 0.000 1.478 16 I CB -0.713 37.338 38.000 0.084 0.000 1.097 16 I HN 0.752 nan 8.210 nan 0.000 0.455 17 G N 1.417 110.268 108.800 0.084 0.000 2.422 17 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 17 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 17 G C 1.315 176.254 174.900 0.065 0.000 1.140 17 G CA 1.061 46.202 45.100 0.068 0.000 0.775 17 G HN 0.486 nan 8.290 nan 0.000 0.545 18 N N -0.985 117.758 118.700 0.071 0.000 2.092 18 N HA -0.091 4.650 4.740 0.001 0.000 0.189 18 N C 1.871 177.441 175.510 0.099 0.000 1.040 18 N CA 0.805 53.898 53.050 0.072 0.000 0.845 18 N CB -0.286 38.237 38.487 0.060 0.000 1.017 18 N HN 0.214 nan 8.380 nan 0.000 0.426 19 Y N 1.817 122.095 120.300 -0.036 0.000 2.096 19 Y HA -0.265 4.286 4.550 0.001 0.000 0.276 19 Y C 1.787 177.670 175.900 -0.028 0.000 1.209 19 Y CA 1.561 59.629 58.100 -0.053 0.000 1.137 19 Y CB -0.449 37.978 38.460 -0.055 0.000 0.956 19 Y HN 0.146 nan 8.280 nan 0.000 0.506 20 I N -1.279 119.283 120.570 -0.014 0.000 2.500 20 I HA -0.125 4.046 4.170 0.001 0.000 0.252 20 I C 2.527 178.600 176.117 -0.074 0.000 1.142 20 I CA 1.015 62.258 61.300 -0.095 0.000 1.451 20 I CB -0.935 37.061 38.000 -0.006 0.000 1.093 20 I HN 0.292 nan 8.210 nan 0.000 0.430 21 G N 0.444 109.234 108.800 -0.016 0.000 2.439 21 G HA2 0.054 4.015 3.960 0.001 0.000 0.212 21 G HA3 0.054 4.015 3.960 0.001 0.000 0.212 21 G C 1.583 176.486 174.900 0.005 0.000 1.199 21 G CA 0.927 46.029 45.100 0.003 0.000 0.807 21 G HN 0.458 nan 8.290 nan 0.000 0.537 22 A N -1.176 121.678 122.820 0.056 0.000 1.977 22 A HA 0.512 4.833 4.320 0.001 0.000 0.197 22 A C 1.892 179.679 177.584 0.338 0.000 1.554 22 A CA 0.737 52.877 52.037 0.172 0.000 1.037 22 A CB -0.069 19.068 19.000 0.230 0.000 1.083 22 A HN 0.380 nan 8.150 nan 0.000 0.471 23 L N 0.381 121.723 121.223 0.199 0.000 2.298 23 L HA 0.249 4.590 4.340 0.001 0.000 0.209 23 L C 2.084 179.013 176.870 0.098 0.000 1.084 23 L CA 1.970 56.932 54.840 0.203 0.000 0.816 23 L CB -0.348 41.660 42.059 -0.086 0.000 0.967 23 L HN 0.399 nan 8.230 nan 0.000 0.460 24 R N -0.918 119.505 120.500 -0.128 0.000 2.276 24 R HA -0.030 4.311 4.340 0.001 0.000 0.203 24 R C 1.631 177.815 176.300 -0.194 0.000 1.017 24 R CA 1.183 57.085 56.100 -0.331 0.000 1.010 24 R CB -0.296 29.474 30.300 -0.883 0.000 0.900 24 R HN 0.359 nan 8.270 nan 0.000 0.469 25 Q N -0.342 119.359 119.800 -0.165 0.000 2.204 25 Q HA 0.163 4.504 4.340 0.001 0.000 0.198 25 Q C 1.267 177.168 176.000 -0.164 0.000 0.946 25 Q CA 1.218 56.895 55.803 -0.209 0.000 0.859 25 Q CB -0.162 28.383 28.738 -0.321 0.000 0.946 25 Q HN 0.333 nan 8.270 nan 0.000 0.474 26 F N -0.382 119.556 119.950 -0.019 0.000 2.287 26 F HA -0.202 4.326 4.527 0.001 0.000 0.301 26 F C 1.976 177.774 175.800 -0.003 0.000 1.069 26 F CA 0.620 58.654 58.000 0.057 0.000 1.372 26 F CB -0.525 38.609 39.000 0.224 0.000 1.056 26 F HN -0.090 nan 8.300 nan 0.000 0.523 27 V N -0.563 119.406 119.914 0.091 0.000 2.568 27 V HA -0.233 3.888 4.120 0.001 0.000 0.253 27 V C 2.256 178.367 176.094 0.029 0.000 1.072 27 V CA 1.895 64.204 62.300 0.015 0.000 1.084 27 V CB -0.289 31.538 31.823 0.006 0.000 0.676 27 V HN 0.314 nan 8.190 nan 0.000 0.469 28 E N -1.039 119.195 120.200 0.058 0.000 2.413 28 E HA 0.160 4.511 4.350 0.001 0.000 0.203 28 E C 2.008 178.694 176.600 0.143 0.000 0.957 28 E CA 0.071 56.553 56.400 0.137 0.000 0.950 28 E CB 0.443 30.198 29.700 0.091 0.000 0.957 28 E HN 0.471 nan 8.360 nan 0.000 0.497 29 L N 1.506 122.787 121.223 0.097 0.000 2.313 29 L HA -0.108 4.233 4.340 0.001 0.000 0.214 29 L C 2.520 179.569 176.870 0.299 0.000 1.119 29 L CA 0.807 55.761 54.840 0.190 0.000 0.809 29 L CB -0.172 41.853 42.059 -0.058 0.000 0.933 29 L HN 0.152 nan 8.230 nan 0.000 0.449 30 Q N -1.332 118.571 119.800 0.173 0.000 2.437 30 Q HA -0.190 4.151 4.340 0.001 0.000 0.210 30 Q C 1.433 177.438 176.000 0.007 0.000 0.972 30 Q CA 1.098 56.970 55.803 0.114 0.000 0.903 30 Q CB -0.138 28.616 28.738 0.028 0.000 0.967 30 Q HN 0.532 nan 8.270 nan 0.000 0.486 31 H N 0.420 119.580 119.070 0.150 0.000 2.547 31 H HA 0.140 4.697 4.556 0.002 0.000 0.272 31 H C 0.967 176.322 175.328 0.045 0.000 0.971 31 H CA 0.786 56.885 56.048 0.084 0.000 1.245 31 H CB 0.739 30.538 29.762 0.061 0.000 1.440 31 H HN 0.391 nan 8.280 nan 0.000 0.540 32 E N -0.243 120.046 120.200 0.149 0.000 2.498 32 E HA 0.109 4.460 4.350 0.001 0.000 0.203 32 E C -0.420 175.984 176.600 -0.326 0.000 1.013 32 E CA 0.007 56.355 56.400 -0.086 0.000 0.927 32 E CB 0.724 30.338 29.700 -0.142 0.000 1.012 32 E HN 0.342 nan 8.360 nan 0.000 0.482 33 Y N 0.015 120.360 120.300 0.075 0.000 2.605 33 Y HA 0.287 4.837 4.550 0.002 0.000 0.343 33 Y C 0.308 176.239 175.900 0.052 0.000 1.036 33 Y CA -0.997 57.145 58.100 0.071 0.000 1.065 33 Y CB 1.318 39.831 38.460 0.089 0.000 1.288 33 Y HN -0.240 nan 8.280 nan 0.000 0.481 34 N N 1.562 120.407 118.700 0.242 0.000 2.500 34 N HA 0.342 5.083 4.740 0.001 0.000 0.236 34 N C -1.620 173.927 175.510 0.062 0.000 1.022 34 N CA -0.171 52.942 53.050 0.105 0.000 0.935 34 N CB 0.255 38.821 38.487 0.133 0.000 1.147 34 N HN 0.475 nan 8.380 nan 0.000 0.512 35 C N 3.367 122.619 119.300 -0.079 0.000 2.358 35 C HA 0.457 4.918 4.460 0.001 0.000 0.342 35 C C -0.548 174.084 174.990 -0.597 0.000 1.234 35 C CA -0.654 58.205 59.018 -0.266 0.000 1.969 35 C CB -0.459 27.153 27.740 -0.214 0.000 2.346 35 C HN 0.588 nan 8.230 nan 0.000 0.525 36 Y N 0.728 120.638 120.300 -0.651 0.000 2.376 36 Y HA 0.562 5.113 4.550 0.001 0.000 0.340 36 Y C -0.315 174.928 175.900 -1.095 0.000 0.965 36 Y CA -0.554 57.184 58.100 -0.603 0.000 1.078 36 Y CB 1.028 39.248 38.460 -0.400 0.000 1.193 36 Y HN 0.588 nan 8.280 nan 0.000 0.452 37 F N 2.726 122.532 119.950 -0.239 0.000 2.434 37 F HA 0.361 4.888 4.527 0.001 0.000 0.367 37 F C -0.282 175.162 175.800 -0.594 0.000 1.093 37 F CA -0.771 56.976 58.000 -0.422 0.000 1.085 37 F CB 0.878 39.710 39.000 -0.279 0.000 1.322 37 F HN 0.384 nan 8.300 nan 0.000 0.452 38 C N 5.954 124.825 119.300 -0.715 0.000 2.307 38 C HA 0.573 5.034 4.460 0.001 0.000 0.340 38 C C 0.455 175.087 174.990 -0.597 0.000 1.275 38 C CA -0.759 57.699 59.018 -0.933 0.000 1.811 38 C CB -0.735 26.546 27.740 -0.766 0.000 2.372 38 C HN 0.678 nan 8.230 nan 0.000 0.531 39 I N 7.822 128.049 120.570 -0.571 0.000 2.294 39 I HA 0.113 4.284 4.170 0.001 0.000 0.295 39 I C 0.661 176.602 176.117 -0.293 0.000 1.098 39 I CA -0.101 60.968 61.300 -0.385 0.000 1.277 39 I CB 0.643 38.442 38.000 -0.336 0.000 1.434 39 I HN 0.608 nan 8.210 nan 0.000 0.498 40 V N 3.071 122.865 119.914 -0.201 0.000 2.157 40 V HA 0.068 4.189 4.120 0.001 0.000 0.241 40 V C 1.010 177.063 176.094 -0.068 0.000 1.349 40 V CA -0.381 61.870 62.300 -0.082 0.000 1.319 40 V CB -0.442 31.447 31.823 0.110 0.000 1.421 40 V HN 0.760 nan 8.190 nan 0.000 0.501 41 D N 2.102 122.435 120.400 -0.112 0.000 2.317 41 D HA -0.158 4.483 4.640 0.001 0.000 0.211 41 D C 1.620 177.868 176.300 -0.086 0.000 0.966 41 D CA 0.897 54.840 54.000 -0.095 0.000 0.876 41 D CB 0.073 40.813 40.800 -0.100 0.000 0.927 41 D HN 0.647 nan 8.370 nan 0.000 0.519 42 Q N -0.685 119.049 119.800 -0.110 0.000 2.269 42 Q HA -0.025 4.316 4.340 0.001 0.000 0.201 42 Q C 1.500 177.415 176.000 -0.142 0.000 0.946 42 Q CA 0.688 56.409 55.803 -0.137 0.000 0.877 42 Q CB -0.113 28.518 28.738 -0.178 0.000 0.963 42 Q HN 0.541 nan 8.270 nan 0.000 0.472 43 H N -0.262 118.761 119.070 -0.079 0.000 2.470 43 H HA 0.065 4.622 4.556 0.001 0.000 0.289 43 H C 1.937 177.191 175.328 -0.123 0.000 1.033 43 H CA 0.789 56.778 56.048 -0.098 0.000 1.331 43 H CB 0.288 29.975 29.762 -0.126 0.000 1.414 43 H HN 0.266 nan 8.280 nan 0.000 0.545 44 A N 1.099 123.922 122.820 0.005 0.000 2.015 44 A HA -0.084 4.237 4.320 0.001 0.000 0.219 44 A C 1.918 179.477 177.584 -0.041 0.000 1.163 44 A CA 1.126 53.141 52.037 -0.036 0.000 0.646 44 A CB -0.717 18.252 19.000 -0.052 0.000 0.806 44 A HN 0.561 nan 8.150 nan 0.000 0.448 45 I N -2.026 118.515 120.570 -0.048 0.000 3.749 45 I HA 0.089 4.260 4.170 0.001 0.000 0.314 45 I C 1.231 177.330 176.117 -0.030 0.000 1.278 45 I CA 0.879 62.144 61.300 -0.058 0.000 1.158 45 I CB -0.506 37.444 38.000 -0.083 0.000 1.018 45 I HN 0.129 nan 8.210 nan 0.000 0.435 46 T N -0.953 113.595 114.554 -0.010 0.000 3.100 46 T HA 0.229 4.579 4.350 0.001 0.000 0.253 46 T C 0.718 175.439 174.700 0.035 0.000 1.118 46 T CA 0.347 62.460 62.100 0.021 0.000 1.058 46 T CB -0.443 68.434 68.868 0.016 0.000 0.953 46 T HN 0.362 nan 8.240 nan 0.000 0.515 47 V N -4.030 115.902 119.914 0.031 0.000 3.040 47 V HA 0.582 4.703 4.120 0.001 0.000 0.312 47 V C -0.678 175.488 176.094 0.120 0.000 1.115 47 V CA -2.105 60.245 62.300 0.084 0.000 0.998 47 V CB 1.734 33.593 31.823 0.060 0.000 1.042 47 V HN 0.370 nan 8.190 nan 0.000 0.433 48 W N 2.608 123.903 121.300 -0.008 0.000 2.295 48 W HA 0.317 4.978 4.660 0.002 0.000 0.335 48 W C -0.723 175.790 176.519 -0.009 0.000 1.351 48 W CA 0.698 58.039 57.345 -0.005 0.000 1.273 48 W CB 0.953 30.412 29.460 -0.001 0.000 1.214 48 W HN 0.748 nan 8.180 nan 0.000 0.563 49 Q N 3.591 123.302 119.800 -0.149 0.000 2.397 49 Q HA 0.116 4.457 4.340 0.001 0.000 0.275 49 Q C -1.203 174.731 176.000 -0.110 0.000 1.090 49 Q CA -0.765 55.008 55.803 -0.051 0.000 0.809 49 Q CB 2.216 30.897 28.738 -0.095 0.000 1.362 49 Q HN 0.471 nan 8.270 nan 0.000 0.431 50 D N 1.723 122.150 120.400 0.045 0.000 2.249 50 D HA 0.259 4.900 4.640 0.001 0.000 0.246 50 D C -1.747 174.558 176.300 0.009 0.000 1.114 50 D CA -1.862 52.174 54.000 0.061 0.000 0.854 50 D CB 1.462 42.341 40.800 0.131 0.000 1.132 50 D HN 0.043 nan 8.370 nan 0.000 0.461 51 P HA -0.170 nan 4.420 nan 0.000 0.216 51 P C 1.034 178.351 177.300 0.029 0.000 1.150 51 P CA 1.054 64.145 63.100 -0.016 0.000 0.837 51 P CB 0.020 31.709 31.700 -0.019 0.000 0.786 52 H N 0.565 119.627 119.070 -0.013 0.000 2.363 52 H HA -0.084 4.473 4.556 0.001 0.000 0.301 52 H C 1.715 177.043 175.328 -0.000 0.000 1.074 52 H CA 1.713 57.759 56.048 -0.004 0.000 1.354 52 H CB 0.299 30.065 29.762 0.006 0.000 1.397 52 H HN 0.183 nan 8.280 nan 0.000 0.516 53 E N 0.410 120.624 120.200 0.022 0.000 2.285 53 E HA -0.093 4.258 4.350 0.001 0.000 0.194 53 E C 2.263 178.826 176.600 -0.062 0.000 0.997 53 E CA 0.602 56.987 56.400 -0.025 0.000 0.845 53 E CB -0.302 29.429 29.700 0.052 0.000 0.782 53 E HN 0.275 nan 8.360 nan 0.000 0.491 54 L N 1.094 122.284 121.223 -0.055 0.000 2.023 54 L HA 0.062 4.402 4.340 0.001 0.000 0.205 54 L C 2.485 179.299 176.870 -0.093 0.000 1.073 54 L CA 1.762 56.562 54.840 -0.066 0.000 0.745 54 L CB -0.624 41.397 42.059 -0.064 0.000 0.900 54 L HN -0.004 nan 8.230 nan 0.000 0.435 55 R N -0.526 119.908 120.500 -0.110 0.000 2.117 55 R HA -0.191 4.150 4.340 0.001 0.000 0.243 55 R C 2.410 178.623 176.300 -0.145 0.000 1.143 55 R CA 1.855 57.882 56.100 -0.122 0.000 0.968 55 R CB -0.336 29.887 30.300 -0.128 0.000 0.863 55 R HN 0.594 nan 8.270 nan 0.000 0.444 56 Q N -0.724 118.959 119.800 -0.196 0.000 2.083 56 Q HA -0.047 4.294 4.340 0.001 0.000 0.198 56 Q C 1.284 177.229 176.000 -0.091 0.000 0.969 56 Q CA 1.263 56.964 55.803 -0.169 0.000 0.838 56 Q CB 0.072 28.683 28.738 -0.211 0.000 0.900 56 Q HN 0.384 nan 8.270 nan 0.000 0.436 57 N N 0.415 119.065 118.700 -0.083 0.000 2.453 57 N HA -0.071 4.670 4.740 0.001 0.000 0.183 57 N C 1.594 177.057 175.510 -0.079 0.000 1.041 57 N CA 0.811 53.822 53.050 -0.065 0.000 0.900 57 N CB 0.020 38.469 38.487 -0.062 0.000 0.961 57 N HN 0.316 nan 8.380 nan 0.000 0.443 58 I N 0.370 120.886 120.570 -0.091 0.000 2.277 58 I HA -0.120 4.051 4.170 0.001 0.000 0.243 58 I C 2.533 178.591 176.117 -0.098 0.000 1.094 58 I CA 0.554 61.789 61.300 -0.108 0.000 1.393 58 I CB -0.157 37.781 38.000 -0.104 0.000 1.078 58 I HN 0.023 nan 8.210 nan 0.000 0.417 59 R N 0.865 121.320 120.500 -0.075 0.000 2.080 59 R HA -0.176 4.165 4.340 0.001 0.000 0.236 59 R C 2.535 178.817 176.300 -0.030 0.000 1.137 59 R CA 1.694 57.760 56.100 -0.057 0.000 0.943 59 R CB -0.266 30.004 30.300 -0.050 0.000 0.846 59 R HN 0.288 nan 8.270 nan 0.000 0.431 60 R N 0.246 120.750 120.500 0.007 0.000 2.080 60 R HA -0.183 4.157 4.340 0.001 0.000 0.236 60 R C 2.365 178.717 176.300 0.087 0.000 1.137 60 R CA 1.518 57.688 56.100 0.116 0.000 0.943 60 R CB -0.543 29.810 30.300 0.089 0.000 0.846 60 R HN 0.118 nan 8.270 nan 0.000 0.431 61 L N 0.660 121.870 121.223 -0.022 0.000 2.043 61 L HA -0.176 4.164 4.340 0.001 0.000 0.212 61 L C 2.196 179.004 176.870 -0.102 0.000 1.075 61 L CA 2.142 56.937 54.840 -0.076 0.000 0.752 61 L CB -0.751 41.207 42.059 -0.169 0.000 0.891 61 L HN 0.189 nan 8.230 nan 0.000 0.432 62 A N -0.695 122.043 122.820 -0.137 0.000 1.877 62 A HA -0.074 4.247 4.320 0.001 0.000 0.216 62 A C 2.398 179.879 177.584 -0.172 0.000 1.186 62 A CA 1.736 53.666 52.037 -0.179 0.000 0.620 62 A CB -1.182 17.717 19.000 -0.169 0.000 0.822 62 A HN 0.544 nan 8.150 nan 0.000 0.443 63 A N -0.952 121.810 122.820 -0.096 0.000 2.121 63 A HA 0.102 4.423 4.320 0.001 0.000 0.218 63 A C 2.081 179.696 177.584 0.052 0.000 1.154 63 A CA 1.235 53.212 52.037 -0.099 0.000 0.679 63 A CB -0.423 18.553 19.000 -0.039 0.000 0.795 63 A HN 0.478 nan 8.150 nan 0.000 0.458 64 L N -2.613 118.685 121.223 0.124 0.000 2.162 64 L HA -0.038 4.303 4.340 0.001 0.000 0.205 64 L C 2.327 179.204 176.870 0.011 0.000 1.086 64 L CA 0.743 55.637 54.840 0.091 0.000 0.778 64 L CB -0.285 41.792 42.059 0.031 0.000 0.928 64 L HN 0.414 nan 8.230 nan 0.000 0.446 65 Y N 0.021 120.191 120.300 -0.217 0.000 2.242 65 Y HA -0.183 4.368 4.550 0.001 0.000 0.291 65 Y C 2.291 178.000 175.900 -0.318 0.000 1.137 65 Y CA 1.152 59.076 58.100 -0.292 0.000 1.181 65 Y CB -0.223 38.011 38.460 -0.377 0.000 0.989 65 Y HN 0.065 nan 8.280 nan 0.000 0.527 66 L N -1.530 119.529 121.223 -0.273 0.000 2.072 66 L HA -0.136 4.205 4.340 0.001 0.000 0.205 66 L C 2.610 179.369 176.870 -0.185 0.000 1.079 66 L CA 0.998 55.563 54.840 -0.458 0.000 0.752 66 L CB -0.809 40.493 42.059 -1.262 0.000 0.906 66 L HN 0.126 nan 8.230 nan 0.000 0.436 67 A N -0.560 122.202 122.820 -0.097 0.000 1.972 67 A HA -0.142 4.179 4.320 0.001 0.000 0.219 67 A C 2.267 179.890 177.584 0.065 0.000 1.169 67 A CA 1.496 53.627 52.037 0.158 0.000 0.635 67 A CB -0.674 18.458 19.000 0.219 0.000 0.810 67 A HN 0.220 nan 8.150 nan 0.000 0.446 68 V N -1.369 118.522 119.914 -0.039 0.000 2.871 68 V HA 0.195 4.316 4.120 0.001 0.000 0.256 68 V C 1.745 177.851 176.094 0.020 0.000 1.082 68 V CA 1.574 63.852 62.300 -0.037 0.000 1.105 68 V CB -0.110 31.654 31.823 -0.099 0.000 0.713 68 V HN 1.075 nan 8.190 nan 0.000 0.473 69 G N -0.452 108.344 108.800 -0.007 0.000 2.173 69 G HA2 -0.128 3.833 3.960 0.001 0.000 0.142 69 G HA3 -0.128 3.833 3.960 0.001 0.000 0.142 69 G C -0.034 174.837 174.900 -0.048 0.000 1.019 69 G CA -0.496 44.615 45.100 0.019 0.000 0.699 69 G HN 0.233 nan 8.290 nan 0.000 0.495 70 I N 1.863 122.346 120.570 -0.145 0.000 2.533 70 I HA 0.237 4.408 4.170 0.001 0.000 0.284 70 I C -0.227 175.827 176.117 -0.106 0.000 1.109 70 I CA -0.128 61.048 61.300 -0.207 0.000 1.412 70 I CB 1.108 38.868 38.000 -0.401 0.000 1.396 70 I HN 0.070 nan 8.210 nan 0.000 0.543 71 D N 9.979 130.346 120.400 -0.055 0.000 2.412 71 D HA 0.250 4.891 4.640 0.001 0.000 0.224 71 D C -1.407 174.902 176.300 0.015 0.000 1.093 71 D CA -2.210 51.795 54.000 0.008 0.000 0.850 71 D CB 1.621 42.440 40.800 0.031 0.000 1.046 71 D HN 0.230 nan 8.370 nan 0.000 0.507 72 P HA -0.182 nan 4.420 nan 0.000 0.218 72 P C 1.106 178.428 177.300 0.036 0.000 1.146 72 P CA 1.256 64.368 63.100 0.020 0.000 0.813 72 P CB -0.019 31.698 31.700 0.028 0.000 0.778 73 T N -4.727 109.859 114.554 0.054 0.000 3.023 73 T HA -0.020 4.330 4.350 0.001 0.000 0.266 73 T C 1.984 176.713 174.700 0.048 0.000 1.093 73 T CA 0.746 62.880 62.100 0.055 0.000 1.129 73 T CB -0.293 68.619 68.868 0.074 0.000 0.899 73 T HN -0.007 nan 8.240 nan 0.000 0.491 74 Q N 1.113 120.938 119.800 0.043 0.000 2.387 74 Q HA 0.584 4.925 4.340 0.001 0.000 0.212 74 Q C 0.778 176.782 176.000 0.006 0.000 0.925 74 Q CA 0.792 56.614 55.803 0.032 0.000 0.901 74 Q CB 0.414 29.144 28.738 -0.013 0.000 1.020 74 Q HN 0.715 nan 8.270 nan 0.000 0.545 75 A N -0.859 121.971 122.820 0.016 0.000 2.346 75 A HA 0.734 5.055 4.320 0.001 0.000 0.313 75 A C -0.826 176.737 177.584 -0.035 0.000 1.140 75 A CA -0.574 51.471 52.037 0.012 0.000 0.826 75 A CB 1.377 20.523 19.000 0.244 0.000 1.332 75 A HN 0.097 nan 8.150 nan 0.000 0.457 76 T N 1.444 115.903 114.554 -0.159 0.000 2.743 76 T HA 0.490 4.840 4.350 0.001 0.000 0.292 76 T C -0.827 173.963 174.700 0.150 0.000 0.972 76 T CA 0.064 62.097 62.100 -0.111 0.000 0.967 76 T CB 0.364 68.990 68.868 -0.404 0.000 0.926 76 T HN 0.525 nan 8.240 nan 0.000 0.459 77 L N 6.368 127.712 121.223 0.202 0.000 2.343 77 L HA 0.798 5.139 4.340 0.001 0.000 0.278 77 L C -1.283 175.748 176.870 0.269 0.000 0.996 77 L CA -0.662 54.300 54.840 0.203 0.000 0.831 77 L CB 0.382 42.469 42.059 0.047 0.000 1.232 77 L HN 0.630 nan 8.230 nan 0.000 0.413 78 F N 3.370 123.291 119.950 -0.048 0.000 2.745 78 F HA 0.700 5.228 4.527 0.002 0.000 0.316 78 F C -1.381 174.381 175.800 -0.063 0.000 1.155 78 F CA -1.601 56.379 58.000 -0.034 0.000 0.937 78 F CB 0.864 39.879 39.000 0.026 0.000 1.361 78 F HN 0.152 nan 8.300 nan 0.000 0.472 79 I N 2.274 122.819 120.570 -0.041 0.000 2.312 79 I HA 0.233 4.404 4.170 0.001 0.000 0.290 79 I C 1.271 177.342 176.117 -0.077 0.000 1.008 79 I CA -0.448 60.762 61.300 -0.150 0.000 1.226 79 I CB 1.623 39.588 38.000 -0.058 0.000 1.371 79 I HN 0.876 nan 8.210 nan 0.000 0.468 80 Q N 3.803 123.444 119.800 -0.265 0.000 2.103 80 Q HA -0.312 4.028 4.340 0.001 0.000 0.213 80 Q C 2.089 178.053 176.000 -0.060 0.000 1.008 80 Q CA 2.906 58.562 55.803 -0.245 0.000 0.879 80 Q CB 0.057 28.591 28.738 -0.339 0.000 0.946 80 Q HN 0.875 nan 8.270 nan 0.000 0.413 81 S N -0.561 115.111 115.700 -0.046 0.000 2.469 81 S HA -0.141 4.330 4.470 0.001 0.000 0.238 81 S C 1.215 175.849 174.600 0.057 0.000 0.998 81 S CA 1.265 59.463 58.200 -0.002 0.000 0.957 81 S CB -0.197 62.986 63.200 -0.029 0.000 0.764 81 S HN 0.482 nan 8.310 nan 0.000 0.514 82 E N 0.509 120.771 120.200 0.103 0.000 2.478 82 E HA 0.117 4.468 4.350 0.001 0.000 0.194 82 E C -0.467 176.231 176.600 0.163 0.000 1.045 82 E CA 0.174 56.648 56.400 0.123 0.000 0.868 82 E CB 0.295 30.073 29.700 0.130 0.000 0.885 82 E HN 0.391 nan 8.360 nan 0.000 0.505 83 V N 3.157 123.219 119.914 0.246 0.000 2.304 83 V HA 0.120 4.240 4.120 0.001 0.000 0.278 83 V C -1.904 174.345 176.094 0.258 0.000 1.018 83 V CA -1.238 61.231 62.300 0.282 0.000 0.814 83 V CB 1.439 33.546 31.823 0.474 0.000 1.021 83 V HN -0.056 nan 8.190 nan 0.000 0.440 84 P HA 0.009 nan 4.420 nan 0.000 0.233 84 P C 1.412 178.758 177.300 0.077 0.000 1.167 84 P CA 0.718 63.875 63.100 0.094 0.000 0.770 84 P CB 0.428 32.158 31.700 0.049 0.000 0.837 85 A N -0.841 122.013 122.820 0.057 0.000 2.067 85 A HA -0.203 4.118 4.320 0.001 0.000 0.219 85 A C 1.871 179.413 177.584 -0.070 0.000 1.158 85 A CA 1.345 53.358 52.037 -0.040 0.000 0.661 85 A CB -1.455 17.471 19.000 -0.123 0.000 0.801 85 A HN 0.205 nan 8.150 nan 0.000 0.452 86 H N -0.438 118.638 119.070 0.009 0.000 2.293 86 H HA 0.036 4.592 4.556 0.001 0.000 0.300 86 H C 2.498 177.820 175.328 -0.011 0.000 1.082 86 H CA 1.917 57.968 56.048 0.003 0.000 1.308 86 H CB -0.067 29.733 29.762 0.063 0.000 1.375 86 H HN 0.509 nan 8.280 nan 0.000 0.495 87 A N 0.589 123.489 122.820 0.133 0.000 1.898 87 A HA -0.207 4.114 4.320 0.001 0.000 0.216 87 A C 2.155 179.786 177.584 0.079 0.000 1.181 87 A CA 1.559 53.640 52.037 0.073 0.000 0.620 87 A CB -0.420 18.603 19.000 0.039 0.000 0.819 87 A HN 0.469 nan 8.150 nan 0.000 0.442 88 Q N -0.643 119.192 119.800 0.060 0.000 2.050 88 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 88 Q C 2.403 178.456 176.000 0.088 0.000 0.980 88 Q CA 1.530 57.375 55.803 0.072 0.000 0.840 88 Q CB -0.367 28.389 28.738 0.029 0.000 0.898 88 Q HN 0.679 nan 8.270 nan 0.000 0.424 89 A N 0.821 123.647 122.820 0.010 0.000 1.968 89 A HA 0.005 4.326 4.320 0.001 0.000 0.217 89 A C 2.243 179.811 177.584 -0.026 0.000 1.169 89 A CA 1.274 53.286 52.037 -0.042 0.000 0.638 89 A CB -0.534 18.380 19.000 -0.144 0.000 0.812 89 A HN 0.379 nan 8.150 nan 0.000 0.446 90 A N -0.958 121.875 122.820 0.021 0.000 1.969 90 A HA -0.020 4.301 4.320 0.001 0.000 0.218 90 A C 1.340 178.984 177.584 0.101 0.000 1.169 90 A CA 0.476 52.534 52.037 0.034 0.000 0.635 90 A CB -0.602 18.430 19.000 0.053 0.000 0.810 90 A HN 0.790 nan 8.150 nan 0.000 0.445 94 Q N -0.005 119.679 119.800 -0.194 0.000 2.197 94 Q HA -0.219 4.122 4.340 0.001 0.000 0.207 94 Q C 2.019 177.846 176.000 -0.287 0.000 0.984 94 Q CA 2.051 57.732 55.803 -0.202 0.000 0.869 94 Q CB -0.116 28.537 28.738 -0.141 0.000 0.906 94 Q HN 0.590 nan 8.270 nan 0.000 0.426 95 C N 0.052 119.099 119.300 -0.422 0.000 2.456 95 C HA -0.008 4.453 4.460 0.001 0.000 0.279 95 C C 2.347 177.208 174.990 -0.216 0.000 1.427 95 C CA 0.335 59.117 59.018 -0.393 0.000 1.778 95 C CB -0.777 26.652 27.740 -0.518 0.000 1.842 95 C HN 0.597 nan 8.230 nan 0.000 0.531 96 I N -2.704 117.751 120.570 -0.192 0.000 4.070 96 I HA 0.284 4.455 4.170 0.001 0.000 0.328 96 I C 0.618 176.510 176.117 -0.374 0.000 1.298 96 I CA 0.263 61.449 61.300 -0.190 0.000 1.173 96 I CB -0.003 37.968 38.000 -0.049 0.000 1.051 96 I HN -0.047 nan 8.210 nan 0.000 0.409 97 V N 1.710 121.440 119.914 -0.306 0.000 2.834 97 V HA 0.246 4.367 4.120 0.001 0.000 0.301 97 V C -0.664 175.246 176.094 -0.308 0.000 1.066 97 V CA -0.091 62.009 62.300 -0.333 0.000 1.052 97 V CB 0.968 32.685 31.823 -0.176 0.000 1.021 97 V HN 0.234 nan 8.190 nan 0.000 0.480 98 Y N 4.698 124.979 120.300 -0.032 0.000 2.387 98 Y HA 0.466 5.017 4.550 0.001 0.000 0.330 98 Y C 1.227 177.112 175.900 -0.025 0.000 1.133 98 Y CA -1.223 56.861 58.100 -0.027 0.000 1.152 98 Y CB 1.012 39.460 38.460 -0.021 0.000 1.215 98 Y HN 0.429 nan 8.280 nan 0.000 0.466 99 I N 0.799 121.462 120.570 0.156 0.000 2.163 99 I HA -0.249 3.921 4.170 0.001 0.000 0.243 99 I C 2.161 178.317 176.117 0.066 0.000 1.085 99 I CA 1.905 63.252 61.300 0.078 0.000 1.347 99 I CB -1.284 36.752 38.000 0.059 0.000 1.044 99 I HN 0.902 nan 8.210 nan 0.000 0.408 100 G N 0.791 109.636 108.800 0.075 0.000 2.442 100 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 100 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 100 G C 1.573 176.505 174.900 0.054 0.000 1.141 100 G CA 0.624 45.752 45.100 0.047 0.000 0.763 100 G HN 0.477 nan 8.290 nan 0.000 0.554 101 E N -0.074 120.181 120.200 0.091 0.000 2.077 101 E HA -0.044 4.307 4.350 0.001 0.000 0.193 101 E C 2.587 179.199 176.600 0.020 0.000 0.989 101 E CA 0.608 57.045 56.400 0.063 0.000 0.800 101 E CB -0.182 29.564 29.700 0.077 0.000 0.746 101 E HN 0.402 nan 8.360 nan 0.000 0.452 102 L N 0.746 121.977 121.223 0.014 0.000 2.093 102 L HA -0.157 4.184 4.340 0.001 0.000 0.208 102 L C 2.293 179.160 176.870 -0.005 0.000 1.085 102 L CA 1.068 55.898 54.840 -0.016 0.000 0.755 102 L CB -0.311 41.736 42.059 -0.020 0.000 0.904 102 L HN 0.123 nan 8.230 nan 0.000 0.435 103 E N -0.259 119.948 120.200 0.012 0.000 2.150 103 E HA -0.091 4.260 4.350 0.001 0.000 0.193 103 E C 1.077 177.684 176.600 0.012 0.000 0.985 103 E CA 0.400 56.809 56.400 0.016 0.000 0.814 103 E CB 0.202 29.914 29.700 0.020 0.000 0.752 103 E HN 0.384 nan 8.360 nan 0.000 0.466 119 S N 2.761 118.507 115.700 0.077 0.000 2.537 119 S HA 0.421 4.892 4.470 0.001 0.000 0.286 119 S C 1.494 176.142 174.600 0.080 0.000 1.299 119 S CA 0.383 58.629 58.200 0.076 0.000 1.067 119 S CB 1.409 64.658 63.200 0.082 0.000 0.864 119 S HN 1.641 nan 8.310 nan 0.000 0.494 120 A N 4.662 127.525 122.820 0.071 0.000 2.070 120 A HA 0.114 4.434 4.320 0.001 0.000 0.220 120 A C 2.081 179.721 177.584 0.093 0.000 1.159 120 A CA 1.456 53.538 52.037 0.074 0.000 0.656 120 A CB -1.154 17.884 19.000 0.063 0.000 0.800 120 A HN 1.071 nan 8.150 nan 0.000 0.453 121 G N -0.855 108.005 108.800 0.099 0.000 2.509 121 G HA2 -0.023 3.938 3.960 0.001 0.000 0.218 121 G HA3 -0.023 3.938 3.960 0.001 0.000 0.218 121 G C 1.154 176.192 174.900 0.229 0.000 1.124 121 G CA 0.586 45.765 45.100 0.132 0.000 0.776 121 G HN 0.358 nan 8.290 nan 0.000 0.547 122 L N -0.152 121.195 121.223 0.207 0.000 2.395 122 L HA 0.259 4.600 4.340 0.001 0.000 0.218 122 L C 2.331 179.372 176.870 0.285 0.000 1.130 122 L CA 0.876 55.892 54.840 0.293 0.000 0.826 122 L CB -0.139 42.029 42.059 0.182 0.000 0.941 122 L HN 0.314 nan 8.230 nan 0.000 0.451 123 L N -1.172 120.141 121.223 0.150 0.000 2.470 123 L HA 0.041 4.382 4.340 0.001 0.000 0.219 123 L C 1.990 178.842 176.870 -0.030 0.000 1.071 123 L CA 1.209 56.080 54.840 0.051 0.000 0.850 123 L CB -0.052 42.039 42.059 0.053 0.000 1.040 123 L HN 0.262 nan 8.230 nan 0.000 0.475 124 T N -3.600 110.968 114.554 0.023 0.000 3.054 124 T HA 0.006 4.357 4.350 0.001 0.000 0.255 124 T C 1.644 176.349 174.700 0.008 0.000 1.035 124 T CA 0.356 62.457 62.100 0.002 0.000 0.941 124 T CB -0.630 68.273 68.868 0.058 0.000 1.026 124 T HN 0.481 nan 8.240 nan 0.000 0.533 125 Y N 1.536 121.877 120.300 0.069 0.000 2.421 125 Y HA 0.278 4.828 4.550 0.001 0.000 0.292 125 Y C -1.193 174.770 175.900 0.104 0.000 1.136 125 Y CA -0.263 57.899 58.100 0.102 0.000 1.255 125 Y CB -1.867 36.701 38.460 0.179 0.000 0.991 125 Y HN 0.201 nan 8.280 nan 0.000 0.552 126 P HA -0.110 nan 4.420 nan 0.000 0.215 126 P C -1.146 176.100 177.300 -0.090 0.000 1.157 126 P CA 2.311 65.204 63.100 -0.346 0.000 0.874 126 P CB -1.104 30.396 31.700 -0.334 0.000 0.790 127 P HA -0.045 nan 4.420 nan 0.000 0.226 127 P C 0.694 177.982 177.300 -0.019 0.000 1.153 127 P CA 0.606 63.670 63.100 -0.060 0.000 0.777 127 P CB -0.185 31.478 31.700 -0.062 0.000 0.794 131 A N 0.833 123.545 122.820 -0.180 0.000 1.902 131 A HA -0.100 4.221 4.320 0.001 0.000 0.217 131 A C 1.576 179.003 177.584 -0.262 0.000 1.181 131 A CA 2.262 54.159 52.037 -0.234 0.000 0.623 131 A CB -0.685 18.236 19.000 -0.130 0.000 0.818 131 A HN 0.468 nan 8.150 nan 0.000 0.443 132 D N 0.229 120.591 120.400 -0.063 0.000 2.127 132 D HA -0.199 4.442 4.640 0.001 0.000 0.190 132 D C 1.814 177.666 176.300 -0.747 0.000 1.000 132 D CA 1.769 55.746 54.000 -0.038 0.000 0.839 132 D CB -0.431 40.444 40.800 0.124 0.000 0.955 132 D HN 0.553 nan 8.370 nan 0.000 0.446 133 I N 0.450 120.613 120.570 -0.678 0.000 2.094 133 I HA -0.225 3.946 4.170 0.001 0.000 0.234 133 I C 2.556 178.403 176.117 -0.452 0.000 1.063 133 I CA 0.659 61.567 61.300 -0.654 0.000 1.328 133 I CB -0.397 37.423 38.000 -0.299 0.000 1.058 133 I HN -0.049 nan 8.210 nan 0.000 0.400 134 L N 0.430 121.405 121.223 -0.414 0.000 2.137 134 L HA -0.276 4.065 4.340 0.001 0.000 0.213 134 L C 2.573 179.246 176.870 -0.329 0.000 1.085 134 L CA 1.307 55.898 54.840 -0.416 0.000 0.760 134 L CB -0.780 40.783 42.059 -0.826 0.000 0.893 134 L HN 0.358 nan 8.230 nan 0.000 0.434 135 L N -1.346 119.561 121.223 -0.527 0.000 2.127 135 L HA -0.237 4.103 4.340 0.001 0.000 0.211 135 L C 1.706 178.084 176.870 -0.820 0.000 1.089 135 L CA 1.403 55.804 54.840 -0.732 0.000 0.757 135 L CB -0.347 41.015 42.059 -1.162 0.000 0.899 135 L HN 0.287 nan 8.230 nan 0.000 0.434 136 Y N -1.356 118.768 120.300 -0.294 0.000 2.524 136 Y HA 0.157 4.708 4.550 0.001 0.000 0.266 136 Y C 0.760 176.599 175.900 -0.102 0.000 1.180 136 Y CA -0.647 57.290 58.100 -0.271 0.000 1.244 136 Y CB -0.721 37.391 38.460 -0.581 0.000 1.125 136 Y HN 0.145 nan 8.280 nan 0.000 0.524 137 N N 0.314 119.012 118.700 -0.003 0.000 2.721 137 N HA -0.200 4.541 4.740 0.001 0.000 0.249 137 N C 0.044 175.611 175.510 0.094 0.000 1.072 137 N CA 0.978 54.062 53.050 0.058 0.000 0.710 137 N CB -0.676 37.849 38.487 0.063 0.000 0.993 137 N HN 0.416 nan 8.380 nan 0.000 0.547 138 T N -2.799 111.806 114.554 0.084 0.000 2.926 138 T HA 0.061 4.412 4.350 0.001 0.000 0.307 138 T C 0.811 175.575 174.700 0.107 0.000 1.059 138 T CA 0.042 62.221 62.100 0.131 0.000 1.122 138 T CB 0.855 69.825 68.868 0.170 0.000 0.972 138 T HN 0.095 nan 8.240 nan 0.000 0.545 139 D N 2.303 122.782 120.400 0.132 0.000 2.394 139 D HA 0.210 4.851 4.640 0.001 0.000 0.226 139 D C 0.401 176.761 176.300 0.099 0.000 0.990 139 D CA 0.608 54.675 54.000 0.113 0.000 0.902 139 D CB 0.532 41.415 40.800 0.137 0.000 1.038 139 D HN 0.540 nan 8.370 nan 0.000 0.499 140 I N 0.767 121.401 120.570 0.107 0.000 2.608 140 I HA 0.224 4.395 4.170 0.001 0.000 0.295 140 I C -0.822 175.358 176.117 0.104 0.000 1.049 140 I CA -0.840 60.508 61.300 0.081 0.000 1.063 140 I CB 3.085 41.105 38.000 0.033 0.000 1.248 140 I HN -0.387 nan 8.210 nan 0.000 0.424 141 V N 6.001 125.973 119.914 0.097 0.000 2.380 141 V HA 0.320 4.441 4.120 0.001 0.000 0.286 141 V C -2.321 173.840 176.094 0.112 0.000 1.015 141 V CA -1.383 60.991 62.300 0.123 0.000 0.834 141 V CB 1.540 33.434 31.823 0.119 0.000 1.009 141 V HN 0.558 nan 8.190 nan 0.000 0.428 142 P HA 0.155 nan 4.420 nan 0.000 0.237 142 P C -0.341 177.041 177.300 0.137 0.000 1.788 142 P CA 0.284 63.485 63.100 0.168 0.000 1.061 142 P CB 0.555 32.483 31.700 0.379 0.000 1.967 143 V N 0.065 120.038 119.914 0.099 0.000 2.960 143 V HA 0.934 5.055 4.120 0.001 0.000 0.315 143 V C 0.417 176.551 176.094 0.068 0.000 1.087 143 V CA -0.868 61.482 62.300 0.084 0.000 0.982 143 V CB 1.682 33.557 31.823 0.086 0.000 1.039 143 V HN 0.314 nan 8.190 nan 0.000 0.437 144 G N 0.191 109.027 108.800 0.060 0.000 2.535 144 G HA2 0.305 4.266 3.960 0.001 0.000 0.282 144 G HA3 0.305 4.266 3.960 0.001 0.000 0.282 144 G C 0.367 175.292 174.900 0.042 0.000 1.350 144 G CA 0.006 45.134 45.100 0.047 0.000 1.039 144 G HN 0.891 nan 8.290 nan 0.000 0.509 145 E N 0.029 120.247 120.200 0.031 0.000 2.274 145 E HA -0.112 4.239 4.350 0.001 0.000 0.194 145 E C 1.571 178.180 176.600 0.016 0.000 0.996 145 E CA 0.888 57.301 56.400 0.022 0.000 0.840 145 E CB 0.035 29.745 29.700 0.016 0.000 0.772 145 E HN 0.564 nan 8.360 nan 0.000 0.491 146 D N -0.067 120.348 120.400 0.025 0.000 2.378 146 D HA -0.127 4.513 4.640 0.001 0.000 0.227 146 D C 0.903 177.221 176.300 0.030 0.000 1.012 146 D CA 0.390 54.403 54.000 0.021 0.000 0.905 146 D CB 0.002 40.823 40.800 0.034 0.000 0.895 146 D HN 0.187 nan 8.370 nan 0.000 0.532 147 Q N -0.265 119.565 119.800 0.049 0.000 2.127 147 Q HA 0.127 4.468 4.340 0.001 0.000 0.222 147 Q C 1.167 177.194 176.000 0.045 0.000 0.794 147 Q CA -0.252 55.612 55.803 0.102 0.000 1.010 147 Q CB 0.771 29.618 28.738 0.183 0.000 1.170 147 Q HN 0.093 nan 8.270 nan 0.000 0.479 148 K N 1.125 121.526 120.400 0.001 0.000 2.211 148 K HA -0.084 4.237 4.320 0.001 0.000 0.203 148 K C 1.740 178.322 176.600 -0.029 0.000 1.050 148 K CA 0.831 57.117 56.287 -0.001 0.000 0.945 148 K CB 0.224 32.723 32.500 -0.001 0.000 0.732 148 K HN 0.318 nan 8.250 nan 0.000 0.451 149 Q N -0.171 119.568 119.800 -0.101 0.000 2.123 149 Q HA -0.121 4.220 4.340 0.001 0.000 0.199 149 Q C 1.811 177.737 176.000 -0.124 0.000 0.966 149 Q CA 0.992 56.708 55.803 -0.144 0.000 0.845 149 Q CB 0.094 28.695 28.738 -0.230 0.000 0.907 149 Q HN 0.443 nan 8.270 nan 0.000 0.439 150 H N 0.026 119.101 119.070 0.010 0.000 2.389 150 H HA -0.074 4.483 4.556 0.001 0.000 0.299 150 H C 2.027 177.350 175.328 -0.009 0.000 1.081 150 H CA 0.962 57.011 56.048 0.003 0.000 1.345 150 H CB 0.179 29.961 29.762 0.033 0.000 1.393 150 H HN 0.242 nan 8.280 nan 0.000 0.520 151 I N 0.426 121.061 120.570 0.107 0.000 2.400 151 I HA -0.109 4.062 4.170 0.001 0.000 0.248 151 I C 2.200 178.331 176.117 0.023 0.000 1.109 151 I CA 0.611 61.945 61.300 0.056 0.000 1.425 151 I CB -0.553 37.479 38.000 0.054 0.000 1.094 151 I HN 0.086 nan 8.210 nan 0.000 0.425 152 E N 1.142 121.352 120.200 0.016 0.000 2.204 152 E HA -0.196 4.154 4.350 0.001 0.000 0.195 152 E C 2.174 178.775 176.600 0.001 0.000 0.990 152 E CA 0.931 57.335 56.400 0.006 0.000 0.821 152 E CB -0.212 29.489 29.700 0.001 0.000 0.750 152 E HN 0.413 nan 8.360 nan 0.000 0.477 153 L N 0.460 121.684 121.223 0.002 0.000 2.068 153 L HA -0.107 4.234 4.340 0.001 0.000 0.204 153 L C 2.544 179.392 176.870 -0.035 0.000 1.076 153 L CA 2.115 56.949 54.840 -0.010 0.000 0.753 153 L CB -0.698 41.362 42.059 0.001 0.000 0.910 153 L HN 0.123 nan 8.230 nan 0.000 0.439 154 T N -2.074 112.458 114.554 -0.037 0.000 2.977 154 T HA -0.180 4.171 4.350 0.001 0.000 0.271 154 T C 1.983 176.626 174.700 -0.095 0.000 1.105 154 T CA 1.276 63.321 62.100 -0.092 0.000 1.116 154 T CB -0.312 68.496 68.868 -0.100 0.000 0.878 154 T HN 0.402 nan 8.240 nan 0.000 0.509 155 R N 0.256 120.729 120.500 -0.045 0.000 2.100 155 R HA 0.054 4.395 4.340 0.001 0.000 0.220 155 R C 2.128 178.421 176.300 -0.011 0.000 1.091 155 R CA 1.349 57.436 56.100 -0.023 0.000 0.986 155 R CB -0.070 30.229 30.300 -0.001 0.000 0.888 155 R HN 0.409 nan 8.270 nan 0.000 0.444 156 D N 0.705 121.096 120.400 -0.015 0.000 2.144 156 D HA -0.102 4.539 4.640 0.001 0.000 0.200 156 D C 1.909 178.201 176.300 -0.013 0.000 0.978 156 D CA 0.946 54.943 54.000 -0.004 0.000 0.833 156 D CB 0.025 40.823 40.800 -0.004 0.000 0.961 156 D HN 0.165 nan 8.370 nan 0.000 0.470 157 L N 0.526 121.719 121.223 -0.050 0.000 2.072 157 L HA -0.058 4.283 4.340 0.001 0.000 0.205 157 L C 2.506 179.371 176.870 -0.007 0.000 1.079 157 L CA 0.894 55.696 54.840 -0.063 0.000 0.752 157 L CB -0.381 41.596 42.059 -0.137 0.000 0.906 157 L HN -0.030 nan 8.230 nan 0.000 0.436 158 A N 0.069 122.849 122.820 -0.066 0.000 1.877 158 A HA -0.264 4.057 4.320 0.001 0.000 0.216 158 A C 2.174 179.896 177.584 0.231 0.000 1.186 158 A CA 2.006 54.052 52.037 0.016 0.000 0.620 158 A CB -0.479 18.487 19.000 -0.057 0.000 0.822 158 A HN 0.352 nan 8.150 nan 0.000 0.443 159 E N -0.298 119.980 120.200 0.131 0.000 2.106 159 E HA -0.153 4.198 4.350 0.001 0.000 0.192 159 E C 2.148 178.826 176.600 0.129 0.000 0.984 159 E CA 1.297 57.773 56.400 0.127 0.000 0.806 159 E CB -0.200 29.544 29.700 0.073 0.000 0.750 159 E HN 0.580 nan 8.360 nan 0.000 0.458 160 R N -0.953 119.615 120.500 0.114 0.000 2.092 160 R HA -0.123 4.218 4.340 0.001 0.000 0.231 160 R C 2.177 178.550 176.300 0.122 0.000 1.119 160 R CA 1.376 57.523 56.100 0.079 0.000 0.970 160 R CB -0.460 29.858 30.300 0.030 0.000 0.864 160 R HN 0.313 nan 8.270 nan 0.000 0.440 161 F N 1.501 121.516 119.950 0.108 0.000 2.163 161 F HA -0.111 4.417 4.527 0.001 0.000 0.297 161 F C 1.751 177.672 175.800 0.201 0.000 1.094 161 F CA 1.382 59.522 58.000 0.233 0.000 1.290 161 F CB -0.136 39.097 39.000 0.390 0.000 1.017 161 F HN 0.074 nan 8.300 nan 0.000 0.483 162 N N 0.759 119.734 118.700 0.458 0.000 2.223 162 N HA -0.147 4.594 4.740 0.001 0.000 0.185 162 N C 1.632 177.190 175.510 0.080 0.000 1.016 162 N CA 1.127 54.338 53.050 0.269 0.000 0.863 162 N CB -0.246 38.372 38.487 0.218 0.000 0.983 162 N HN 0.402 nan 8.380 nan 0.000 0.429 163 K N 0.283 120.703 120.400 0.034 0.000 2.076 163 K HA 0.042 4.363 4.320 0.001 0.000 0.204 163 K C 2.010 178.526 176.600 -0.140 0.000 1.051 163 K CA 0.286 56.550 56.287 -0.038 0.000 0.949 163 K CB 0.116 32.602 32.500 -0.024 0.000 0.726 163 K HN 0.060 nan 8.250 nan 0.000 0.443 164 R N 0.492 120.837 120.500 -0.259 0.000 2.064 164 R HA -0.102 4.239 4.340 0.001 0.000 0.228 164 R C 1.973 177.907 176.300 -0.611 0.000 1.144 164 R CA 1.760 57.541 56.100 -0.530 0.000 0.932 164 R CB -0.337 29.445 30.300 -0.863 0.000 0.833 164 R HN 0.277 nan 8.270 nan 0.000 0.429 165 Y N -1.039 119.048 120.300 -0.356 0.000 2.500 165 Y HA 0.262 4.812 4.550 0.001 0.000 0.270 165 Y C 1.035 176.827 175.900 -0.180 0.000 1.134 165 Y CA 0.338 58.235 58.100 -0.339 0.000 1.293 165 Y CB 0.632 38.708 38.460 -0.640 0.000 1.063 165 Y HN 0.379 nan 8.280 nan 0.000 0.534 166 G N 1.281 110.077 108.800 -0.006 0.000 2.576 166 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 166 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 166 G C -1.149 173.785 174.900 0.057 0.000 1.242 166 G CA -0.894 44.217 45.100 0.017 0.000 0.819 166 G HN 0.192 nan 8.290 nan 0.000 0.655 167 E N 0.738 120.960 120.200 0.038 0.000 2.217 167 E HA 0.493 4.844 4.350 0.001 0.000 0.279 167 E C 0.576 177.165 176.600 -0.018 0.000 1.068 167 E CA -0.566 55.858 56.400 0.041 0.000 0.882 167 E CB 0.544 30.265 29.700 0.036 0.000 1.039 167 E HN 0.495 nan 8.360 nan 0.000 0.418 168 L N 4.208 125.372 121.223 -0.098 0.000 2.663 168 L HA 0.272 4.612 4.340 0.001 0.000 0.218 168 L C -0.178 176.467 176.870 -0.374 0.000 1.043 168 L CA -0.208 54.434 54.840 -0.329 0.000 0.876 168 L CB 0.442 42.100 42.059 -0.668 0.000 1.263 168 L HN 0.510 nan 8.230 nan 0.000 0.486 169 F N 0.199 120.131 119.950 -0.029 0.000 2.377 169 F HA 0.304 4.832 4.527 0.002 0.000 0.328 169 F C 0.689 176.471 175.800 -0.029 0.000 1.094 169 F CA -0.578 57.376 58.000 -0.076 0.000 1.093 169 F CB 0.897 39.821 39.000 -0.127 0.000 1.214 169 F HN -0.278 nan 8.300 nan 0.000 0.518 170 T N 3.791 118.456 114.554 0.185 0.000 2.845 170 T HA 0.391 4.742 4.350 0.001 0.000 0.288 170 T C -0.020 174.735 174.700 0.090 0.000 0.980 170 T CA -0.415 61.750 62.100 0.108 0.000 1.071 170 T CB 0.563 69.482 68.868 0.085 0.000 0.941 170 T HN 0.121 nan 8.240 nan 0.000 0.487 171 I N 6.529 127.143 120.570 0.074 0.000 2.363 171 I HA 0.238 4.409 4.170 0.001 0.000 0.292 171 I C -1.613 174.529 176.117 0.041 0.000 1.075 171 I CA -3.286 58.044 61.300 0.050 0.000 1.333 171 I CB -0.181 37.850 38.000 0.051 0.000 1.415 171 I HN 0.380 nan 8.210 nan 0.000 0.502 172 P HA 0.356 nan 4.420 nan 0.000 0.278 172 P C -0.754 176.568 177.300 0.035 0.000 1.266 172 P CA -0.407 62.714 63.100 0.034 0.000 0.807 172 P CB 1.211 32.921 31.700 0.017 0.000 1.094 173 E N -0.455 119.772 120.200 0.045 0.000 2.378 173 E HA 0.730 5.081 4.350 0.001 0.000 0.265 173 E C -1.289 175.339 176.600 0.047 0.000 0.932 173 E CA -1.483 54.942 56.400 0.042 0.000 0.795 173 E CB 1.483 31.208 29.700 0.041 0.000 1.296 173 E HN 0.341 nan 8.360 nan 0.000 0.438 174 A N 1.823 124.669 122.820 0.043 0.000 2.256 174 A HA 0.629 4.949 4.320 0.001 0.000 0.317 174 A C -0.416 177.193 177.584 0.041 0.000 1.318 174 A CA -0.586 51.480 52.037 0.049 0.000 0.894 174 A CB 0.047 19.077 19.000 0.049 0.000 1.165 174 A HN 0.697 nan 8.150 nan 0.000 0.525 175 R N 1.607 122.131 120.500 0.041 0.000 2.664 175 R HA 0.622 4.963 4.340 0.001 0.000 0.266 175 R C -2.214 174.098 176.300 0.020 0.000 1.046 175 R CA -0.801 55.314 56.100 0.026 0.000 0.885 175 R CB 0.967 31.276 30.300 0.015 0.000 1.254 175 R HN 0.384 nan 8.270 nan 0.000 0.465 176 I N 2.742 123.314 120.570 0.003 0.000 2.428 176 I HA 0.340 4.510 4.170 0.001 0.000 0.279 176 I C -2.186 173.877 176.117 -0.090 0.000 1.040 176 I CA -2.532 58.754 61.300 -0.023 0.000 1.171 176 I CB 1.963 39.969 38.000 0.009 0.000 1.312 176 I HN 0.409 nan 8.210 nan 0.000 0.470 177 P HA 0.006 nan 4.420 nan 0.000 0.263 177 P C -0.418 176.772 177.300 -0.183 0.000 1.195 177 P CA 0.014 63.012 63.100 -0.170 0.000 0.762 177 P CB 0.251 31.796 31.700 -0.259 0.000 0.799 178 K N -0.110 120.224 120.400 -0.110 0.000 3.096 178 K HA -0.132 4.189 4.320 0.001 0.000 0.266 178 K C -0.255 176.283 176.600 -0.102 0.000 1.043 178 K CA 0.030 56.257 56.287 -0.100 0.000 0.758 178 K CB -2.170 30.259 32.500 -0.119 0.000 1.260 178 K HN 0.282 nan 8.250 nan 0.000 0.481 179 V N -0.007 119.862 119.914 -0.075 0.000 2.644 179 V HA 0.093 4.214 4.120 0.001 0.000 0.305 179 V C 1.668 177.737 176.094 -0.042 0.000 1.053 179 V CA 0.486 62.755 62.300 -0.051 0.000 1.186 179 V CB 0.571 32.380 31.823 -0.024 0.000 0.895 179 V HN 0.404 nan 8.190 nan 0.000 0.490 180 G N 2.719 111.496 108.800 -0.039 0.000 2.653 180 G HA2 0.510 4.471 3.960 0.001 0.000 0.265 180 G HA3 0.510 4.471 3.960 0.001 0.000 0.265 180 G C 0.352 175.251 174.900 -0.001 0.000 1.237 180 G CA -0.338 44.745 45.100 -0.028 0.000 0.946 180 G HN 1.425 nan 8.290 nan 0.000 0.522 181 A N -0.266 122.562 122.820 0.014 0.000 2.531 181 A HA 0.313 4.634 4.320 0.001 0.000 0.236 181 A C 0.987 178.598 177.584 0.045 0.000 1.062 181 A CA -0.047 52.015 52.037 0.042 0.000 0.760 181 A CB 0.013 19.056 19.000 0.070 0.000 0.995 181 A HN 0.690 nan 8.150 nan 0.000 0.501 182 R N 2.274 122.805 120.500 0.051 0.000 2.351 182 R HA 0.223 4.564 4.340 0.001 0.000 0.318 182 R C -0.077 176.256 176.300 0.054 0.000 1.055 182 R CA -0.250 55.879 56.100 0.048 0.000 0.968 182 R CB -0.073 30.254 30.300 0.044 0.000 0.974 182 R HN 0.617 nan 8.270 nan 0.000 0.439 186 L N 3.059 124.288 121.223 0.010 0.000 2.418 186 L HA 0.142 4.483 4.340 0.001 0.000 0.218 186 L C 2.191 179.046 176.870 -0.025 0.000 1.125 186 L CA 1.073 55.905 54.840 -0.014 0.000 0.835 186 L CB -0.004 42.039 42.059 -0.026 0.000 0.953 186 L HN 0.704 nan 8.230 nan 0.000 0.454 187 V N -3.756 116.148 119.914 -0.017 0.000 3.431 187 V HA 0.168 4.289 4.120 0.001 0.000 0.253 187 V C -0.045 176.041 176.094 -0.014 0.000 1.184 187 V CA 0.395 62.683 62.300 -0.020 0.000 1.104 187 V CB 0.469 32.279 31.823 -0.021 0.000 0.799 187 V HN 0.294 nan 8.190 nan 0.000 0.462 188 D N 1.018 121.414 120.400 -0.007 0.000 2.336 188 D HA 0.388 5.029 4.640 0.001 0.000 0.248 188 D C -2.316 173.980 176.300 -0.007 0.000 1.326 188 D CA -1.743 52.253 54.000 -0.007 0.000 0.973 188 D CB 1.963 42.763 40.800 0.001 0.000 1.255 188 D HN 0.182 nan 8.370 nan 0.000 0.558 189 P HA 0.004 nan 4.420 nan 0.000 0.247 189 P C 0.784 178.073 177.300 -0.018 0.000 1.225 189 P CA 0.519 63.604 63.100 -0.023 0.000 0.768 189 P CB -0.081 31.591 31.700 -0.047 0.000 1.020 190 T N -5.031 109.517 114.554 -0.010 0.000 3.040 190 T HA 0.188 4.539 4.350 0.001 0.000 0.250 190 T C 0.740 175.443 174.700 0.004 0.000 1.058 190 T CA -0.069 62.028 62.100 -0.005 0.000 0.988 190 T CB 0.266 69.131 68.868 -0.006 0.000 0.993 190 T HN -0.051 nan 8.240 nan 0.000 0.519 191 K N 1.553 121.957 120.400 0.007 0.000 2.182 191 K HA 0.386 4.706 4.320 0.001 0.000 0.262 191 K C -0.010 176.603 176.600 0.021 0.000 0.957 191 K CA -0.707 55.589 56.287 0.015 0.000 0.842 191 K CB 1.705 34.216 32.500 0.018 0.000 1.099 191 K HN 0.052 nan 8.250 nan 0.000 0.438 195 K N 1.520 121.669 120.400 -0.419 0.000 2.442 195 K HA 0.143 4.464 4.320 0.001 0.000 0.198 195 K C 0.998 177.261 176.600 -0.562 0.000 1.042 195 K CA 1.554 57.342 56.287 -0.832 0.000 0.958 195 K CB -0.105 32.103 32.500 -0.487 0.000 0.766 195 K HN 0.244 nan 8.250 nan 0.000 0.474 196 S N 0.833 116.375 115.700 -0.263 0.000 2.575 196 S HA -0.004 4.467 4.470 0.001 0.000 0.215 196 S C 0.079 174.664 174.600 -0.025 0.000 0.966 196 S CA -0.380 57.751 58.200 -0.115 0.000 0.911 196 S CB -0.203 62.955 63.200 -0.070 0.000 0.780 196 S HN 0.360 nan 8.310 nan 0.000 0.514 197 D N 2.301 122.712 120.400 0.017 0.000 2.472 197 D HA 0.047 4.688 4.640 0.001 0.000 0.237 197 D C -1.941 174.464 176.300 0.175 0.000 1.141 197 D CA -1.109 52.972 54.000 0.135 0.000 0.875 197 D CB 1.174 42.120 40.800 0.245 0.000 1.192 197 D HN 0.020 nan 8.370 nan 0.000 0.450 198 P HA 0.063 nan 4.420 nan 0.000 0.240 198 P C -0.318 177.027 177.300 0.075 0.000 1.190 198 P CA 0.352 63.501 63.100 0.082 0.000 0.781 198 P CB 0.302 32.029 31.700 0.045 0.000 0.931 199 N N 0.212 118.958 118.700 0.077 0.000 2.485 199 N HA 0.169 4.910 4.740 0.001 0.000 0.243 199 N C -1.873 173.606 175.510 -0.052 0.000 0.987 199 N CA -2.130 50.927 53.050 0.012 0.000 0.940 199 N CB 1.179 39.665 38.487 -0.001 0.000 1.122 199 N HN -0.151 nan 8.380 nan 0.000 0.509 200 P HA -0.118 nan 4.420 nan 0.000 0.228 200 P C 0.304 177.203 177.300 -0.670 0.000 1.151 200 P CA 1.076 63.894 63.100 -0.470 0.000 0.770 200 P CB 0.245 31.817 31.700 -0.213 0.000 0.786 201 K N -0.723 119.478 120.400 -0.332 0.000 2.432 201 K HA 0.130 4.451 4.320 0.001 0.000 0.196 201 K C 1.846 178.321 176.600 -0.207 0.000 1.038 201 K CA 0.650 56.790 56.287 -0.244 0.000 0.986 201 K CB -0.162 32.260 32.500 -0.129 0.000 0.782 201 K HN 0.063 nan 8.250 nan 0.000 0.485 202 A N 0.937 123.644 122.820 -0.190 0.000 2.067 202 A HA -0.035 4.285 4.320 0.001 0.000 0.217 202 A C 0.600 178.213 177.584 0.049 0.000 1.156 202 A CA 0.617 52.638 52.037 -0.027 0.000 0.683 202 A CB -0.209 18.838 19.000 0.079 0.000 0.808 202 A HN 0.347 nan 8.150 nan 0.000 0.455 203 Y N -3.279 117.016 120.300 -0.009 0.000 2.570 203 Y HA 0.799 5.350 4.550 0.001 0.000 0.345 203 Y C -0.753 175.139 175.900 -0.013 0.000 1.014 203 Y CA -2.034 56.061 58.100 -0.008 0.000 1.063 203 Y CB 0.946 39.401 38.460 -0.008 0.000 1.272 203 Y HN -0.097 nan 8.280 nan 0.000 0.477 204 I N 1.904 122.569 120.570 0.158 0.000 2.433 204 I HA 0.349 4.520 4.170 0.001 0.000 0.292 204 I C -0.371 175.831 176.117 0.142 0.000 1.001 204 I CA -0.611 60.735 61.300 0.076 0.000 1.119 204 I CB 2.291 40.305 38.000 0.023 0.000 1.289 204 I HN 0.770 nan 8.210 nan 0.000 0.438 205 T N 5.769 120.395 114.554 0.120 0.000 2.928 205 T HA 0.359 4.710 4.350 0.001 0.000 0.284 205 T C 1.346 176.027 174.700 -0.032 0.000 1.008 205 T CA -0.492 61.651 62.100 0.071 0.000 1.057 205 T CB 1.246 70.170 68.868 0.093 0.000 1.018 205 T HN 0.417 nan 8.240 nan 0.000 0.493 206 L N 2.046 123.212 121.223 -0.095 0.000 2.362 206 L HA 0.058 4.399 4.340 0.001 0.000 0.219 206 L C 1.557 178.319 176.870 -0.180 0.000 1.134 206 L CA 1.120 55.857 54.840 -0.172 0.000 0.807 206 L CB -0.252 41.664 42.059 -0.239 0.000 0.927 206 L HN 0.543 nan 8.230 nan 0.000 0.447 207 L N -1.460 119.663 121.223 -0.166 0.000 2.728 207 L HA 0.166 4.507 4.340 0.001 0.000 0.238 207 L C -0.024 176.809 176.870 -0.060 0.000 1.143 207 L CA -0.364 54.380 54.840 -0.161 0.000 0.937 207 L CB 0.054 41.960 42.059 -0.254 0.000 1.225 207 L HN 0.030 nan 8.230 nan 0.000 0.507 208 D N 1.760 122.134 120.400 -0.043 0.000 2.424 208 D HA 0.073 4.714 4.640 0.001 0.000 0.244 208 D C -0.118 176.172 176.300 -0.017 0.000 1.134 208 D CA 0.075 54.063 54.000 -0.020 0.000 0.881 208 D CB 1.150 41.938 40.800 -0.019 0.000 1.191 208 D HN 0.168 nan 8.370 nan 0.000 0.445 209 D N -0.027 120.369 120.400 -0.008 0.000 2.358 209 D HA 0.228 4.869 4.640 0.001 0.000 0.244 209 D C 0.898 177.190 176.300 -0.013 0.000 1.163 209 D CA -0.670 53.327 54.000 -0.005 0.000 0.945 209 D CB 0.520 41.320 40.800 0.000 0.000 1.152 209 D HN 0.202 nan 8.370 nan 0.000 0.451 210 A N 0.741 123.554 122.820 -0.012 0.000 1.986 210 A HA -0.280 4.041 4.320 0.001 0.000 0.220 210 A C 1.961 179.537 177.584 -0.014 0.000 1.171 210 A CA 2.363 54.392 52.037 -0.013 0.000 0.640 210 A CB -0.840 18.153 19.000 -0.011 0.000 0.811 210 A HN 0.721 nan 8.150 nan 0.000 0.451 211 K N -1.018 119.374 120.400 -0.013 0.000 2.076 211 K HA -0.063 4.258 4.320 0.001 0.000 0.204 211 K C 1.911 178.499 176.600 -0.020 0.000 1.051 211 K CA 1.862 58.141 56.287 -0.014 0.000 0.949 211 K CB -0.445 32.048 32.500 -0.012 0.000 0.726 211 K HN 0.329 nan 8.250 nan 0.000 0.443 212 T N 1.573 116.114 114.554 -0.023 0.000 2.737 212 T HA -0.062 4.289 4.350 0.001 0.000 0.265 212 T C 1.812 176.489 174.700 -0.039 0.000 1.038 212 T CA 1.536 63.616 62.100 -0.034 0.000 1.144 212 T CB -0.238 68.608 68.868 -0.035 0.000 0.866 212 T HN 0.154 nan 8.240 nan 0.000 0.434 213 I N 1.208 121.759 120.570 -0.032 0.000 2.145 213 I HA -0.263 3.908 4.170 0.001 0.000 0.244 213 I C 2.821 178.920 176.117 -0.030 0.000 1.075 213 I CA 1.848 63.129 61.300 -0.031 0.000 1.332 213 I CB -0.413 37.572 38.000 -0.024 0.000 1.033 213 I HN 0.428 nan 8.210 nan 0.000 0.410 214 E N 1.018 121.203 120.200 -0.025 0.000 2.158 214 E HA -0.183 4.168 4.350 0.001 0.000 0.191 214 E C 2.166 178.752 176.600 -0.024 0.000 0.982 214 E CA 0.633 57.019 56.400 -0.022 0.000 0.823 214 E CB 0.160 29.851 29.700 -0.015 0.000 0.766 214 E HN 0.306 nan 8.360 nan 0.000 0.468 215 K N 1.046 121.429 120.400 -0.027 0.000 2.002 215 K HA -0.149 4.172 4.320 0.001 0.000 0.209 215 K C 2.182 178.759 176.600 -0.037 0.000 1.048 215 K CA 1.328 57.598 56.287 -0.029 0.000 0.930 215 K CB -0.183 32.298 32.500 -0.032 0.000 0.714 215 K HN 0.045 nan 8.250 nan 0.000 0.438 216 K N 0.569 120.940 120.400 -0.049 0.000 2.160 216 K HA -0.077 4.243 4.320 0.001 0.000 0.206 216 K C 2.051 178.622 176.600 -0.048 0.000 1.047 216 K CA 1.026 57.276 56.287 -0.062 0.000 0.930 216 K CB -0.000 32.452 32.500 -0.080 0.000 0.720 216 K HN 0.136 nan 8.250 nan 0.000 0.450 217 I N 0.553 121.100 120.570 -0.039 0.000 2.584 217 I HA -0.177 3.994 4.170 0.001 0.000 0.255 217 I C 1.795 177.893 176.117 -0.032 0.000 1.145 217 I CA 0.996 62.274 61.300 -0.037 0.000 1.462 217 I CB -0.304 37.673 38.000 -0.039 0.000 1.102 217 I HN 0.143 nan 8.210 nan 0.000 0.433 218 K N 0.801 121.187 120.400 -0.024 0.000 2.211 218 K HA -0.016 4.305 4.320 0.001 0.000 0.203 218 K C 1.022 177.616 176.600 -0.011 0.000 1.050 218 K CA 0.538 56.818 56.287 -0.011 0.000 0.945 218 K CB 0.151 32.647 32.500 -0.007 0.000 0.732 218 K HN 0.279 nan 8.250 nan 0.000 0.451 225 E N 1.201 121.422 120.200 0.034 0.000 2.065 225 E HA -0.170 4.181 4.350 0.001 0.000 0.201 225 E C 1.501 178.046 176.600 -0.091 0.000 1.016 225 E CA 1.698 58.094 56.400 -0.005 0.000 0.818 225 E CB -0.327 29.384 29.700 0.018 0.000 0.749 225 E HN 0.673 nan 8.360 nan 0.000 0.453 226 G N 0.281 108.974 108.800 -0.179 0.000 2.175 226 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 226 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 226 G C 0.448 175.064 174.900 -0.473 0.000 0.982 226 G CA 0.738 45.463 45.100 -0.625 0.000 0.641 226 G HN 0.525 nan 8.290 nan 0.000 0.527 227 T N -0.334 114.132 114.554 -0.147 0.000 2.837 227 T HA 0.646 4.997 4.350 0.001 0.000 0.285 227 T C 0.554 175.262 174.700 0.013 0.000 0.984 227 T CA -0.931 61.127 62.100 -0.070 0.000 1.049 227 T CB 1.283 70.127 68.868 -0.039 0.000 0.947 227 T HN 0.393 nan 8.240 nan 0.000 0.472 228 I N 3.904 124.440 120.570 -0.056 0.000 2.268 228 I HA 0.313 4.484 4.170 0.001 0.000 0.298 228 I C 0.826 176.879 176.117 -0.106 0.000 1.185 228 I CA 0.253 61.443 61.300 -0.184 0.000 1.548 228 I CB -1.319 36.441 38.000 -0.400 0.000 1.492 228 I HN 0.668 nan 8.210 nan 0.000 0.711 229 R N 3.048 123.511 120.500 -0.061 0.000 2.686 229 R HA 0.369 4.710 4.340 0.001 0.000 0.283 229 R C -1.050 175.257 176.300 0.013 0.000 0.978 229 R CA -0.715 55.387 56.100 0.003 0.000 0.897 229 R CB 2.595 32.903 30.300 0.013 0.000 1.192 229 R HN 0.236 nan 8.270 nan 0.000 0.457 238 I N 2.769 123.193 120.570 -0.244 0.000 2.500 238 I HA 0.011 4.182 4.170 0.001 0.000 0.252 238 I C 2.587 178.569 176.117 -0.225 0.000 1.142 238 I CA 1.649 62.774 61.300 -0.292 0.000 1.451 238 I CB -0.519 37.261 38.000 -0.367 0.000 1.093 238 I HN 0.191 nan 8.210 nan 0.000 0.430 239 S N 1.009 116.525 115.700 -0.308 0.000 2.423 239 S HA -0.160 4.311 4.470 0.001 0.000 0.231 239 S C 1.721 176.198 174.600 -0.205 0.000 1.014 239 S CA 1.243 59.138 58.200 -0.508 0.000 0.965 239 S CB -0.364 62.215 63.200 -1.035 0.000 0.785 239 S HN 0.465 nan 8.310 nan 0.000 0.495 240 N N 1.457 120.088 118.700 -0.115 0.000 2.135 240 N HA -0.000 4.741 4.740 0.001 0.000 0.186 240 N C 1.479 177.030 175.510 0.069 0.000 1.027 240 N CA 0.778 53.828 53.050 -0.001 0.000 0.849 240 N CB -0.423 38.053 38.487 -0.018 0.000 1.002 240 N HN 0.097 nan 8.380 nan 0.000 0.425 241 L N 0.846 122.109 121.223 0.066 0.000 2.127 241 L HA -0.020 4.321 4.340 0.001 0.000 0.211 241 L C 2.067 179.110 176.870 0.288 0.000 1.089 241 L CA 1.085 56.017 54.840 0.152 0.000 0.757 241 L CB -1.020 41.160 42.059 0.201 0.000 0.899 241 L HN 0.335 nan 8.230 nan 0.000 0.434 242 L N -1.041 120.359 121.223 0.295 0.000 2.093 242 L HA -0.199 4.142 4.340 0.001 0.000 0.208 242 L C 2.240 179.314 176.870 0.340 0.000 1.085 242 L CA 0.773 55.840 54.840 0.378 0.000 0.755 242 L CB -0.396 41.846 42.059 0.305 0.000 0.904 242 L HN 0.340 nan 8.230 nan 0.000 0.435 243 N N 0.265 119.129 118.700 0.274 0.000 2.142 243 N HA -0.098 4.643 4.740 0.001 0.000 0.186 243 N C 1.863 177.471 175.510 0.165 0.000 1.023 243 N CA 1.254 54.434 53.050 0.216 0.000 0.852 243 N CB -0.074 38.531 38.487 0.196 0.000 0.998 243 N HN 0.280 nan 8.380 nan 0.000 0.424 244 I N -0.421 120.244 120.570 0.158 0.000 2.252 244 I HA -0.268 3.903 4.170 0.001 0.000 0.245 244 I C 2.013 178.211 176.117 0.134 0.000 1.102 244 I CA 0.764 62.137 61.300 0.122 0.000 1.385 244 I CB -0.313 37.746 38.000 0.098 0.000 1.064 244 I HN 0.053 nan 8.210 nan 0.000 0.414 245 Y N 1.240 121.561 120.300 0.036 0.000 2.081 245 Y HA -0.386 4.165 4.550 0.001 0.000 0.280 245 Y C 3.043 178.980 175.900 0.062 0.000 1.163 245 Y CA 2.131 60.242 58.100 0.019 0.000 1.135 245 Y CB -0.428 38.048 38.460 0.027 0.000 0.970 245 Y HN 0.175 nan 8.280 nan 0.000 0.498 246 S N -1.353 114.470 115.700 0.205 0.000 2.357 246 S HA -0.160 4.310 4.470 0.001 0.000 0.221 246 S C 2.172 176.792 174.600 0.034 0.000 1.031 246 S CA 1.922 60.205 58.200 0.138 0.000 0.982 246 S CB -1.061 62.248 63.200 0.181 0.000 0.853 246 S HN 0.700 nan 8.310 nan 0.000 0.458 247 T N 1.253 115.829 114.554 0.037 0.000 2.684 247 T HA -0.039 4.312 4.350 0.001 0.000 0.267 247 T C 1.921 176.604 174.700 -0.028 0.000 1.036 247 T CA 1.522 63.621 62.100 -0.002 0.000 1.148 247 T CB -0.847 68.021 68.868 -0.000 0.000 0.863 247 T HN 0.385 nan 8.240 nan 0.000 0.436 248 L N 1.414 122.619 121.223 -0.031 0.000 2.217 248 L HA 0.011 4.352 4.340 0.001 0.000 0.211 248 L C 3.146 179.963 176.870 -0.089 0.000 1.107 248 L CA 1.479 56.297 54.840 -0.037 0.000 0.783 248 L CB -0.495 41.548 42.059 -0.027 0.000 0.919 248 L HN 0.557 nan 8.230 nan 0.000 0.442 249 S N -1.412 114.193 115.700 -0.159 0.000 2.470 249 S HA 0.105 4.576 4.470 0.001 0.000 0.222 249 S C 1.606 176.145 174.600 -0.100 0.000 1.024 249 S CA 0.714 58.792 58.200 -0.203 0.000 0.931 249 S CB 0.808 63.752 63.200 -0.426 0.000 0.791 249 S HN 0.496 nan 8.310 nan 0.000 0.513 250 G N 0.615 109.377 108.800 -0.062 0.000 2.234 250 G HA2 -0.231 3.729 3.960 0.001 0.000 0.235 250 G HA3 -0.231 3.729 3.960 0.001 0.000 0.235 250 G C 0.085 174.981 174.900 -0.007 0.000 0.997 250 G CA 0.199 45.281 45.100 -0.029 0.000 0.623 250 G HN 0.631 nan 8.290 nan 0.000 0.514 251 Q N 0.599 120.399 119.800 0.000 0.000 2.526 251 Q HA 0.560 4.901 4.340 0.001 0.000 0.207 251 Q C 0.729 176.769 176.000 0.067 0.000 1.078 251 Q CA 0.421 56.253 55.803 0.048 0.000 1.041 251 Q CB 0.730 29.525 28.738 0.096 0.000 1.228 251 Q HN 0.723 nan 8.270 nan 0.000 0.603 252 S N -1.288 114.463 115.700 0.086 0.000 2.607 252 S HA 0.353 4.824 4.470 0.001 0.000 0.303 252 S C 0.691 175.362 174.600 0.117 0.000 1.086 252 S CA -0.731 57.514 58.200 0.076 0.000 0.995 252 S CB 0.871 64.096 63.200 0.041 0.000 1.084 252 S HN 0.605 nan 8.310 nan 0.000 0.507 253 I N 1.328 121.952 120.570 0.089 0.000 2.163 253 I HA -0.175 3.996 4.170 0.001 0.000 0.243 253 I C 2.295 178.474 176.117 0.103 0.000 1.085 253 I CA 1.647 63.015 61.300 0.112 0.000 1.347 253 I CB -0.316 37.691 38.000 0.011 0.000 1.044 253 I HN 0.742 nan 8.210 nan 0.000 0.408 254 E N 0.165 120.396 120.200 0.052 0.000 2.085 254 E HA -0.294 4.057 4.350 0.001 0.000 0.194 254 E C 2.004 178.647 176.600 0.072 0.000 0.994 254 E CA 1.364 57.794 56.400 0.050 0.000 0.801 254 E CB -0.328 29.385 29.700 0.022 0.000 0.743 254 E HN 0.514 nan 8.360 nan 0.000 0.453 255 E N 0.080 120.329 120.200 0.082 0.000 2.153 255 E HA -0.141 4.210 4.350 0.001 0.000 0.194 255 E C 1.659 178.339 176.600 0.133 0.000 0.988 255 E CA 0.720 57.174 56.400 0.090 0.000 0.811 255 E CB 0.012 29.763 29.700 0.084 0.000 0.746 255 E HN 0.251 nan 8.360 nan 0.000 0.466 256 L N 0.261 121.604 121.223 0.200 0.000 2.416 256 L HA 0.026 4.367 4.340 0.001 0.000 0.216 256 L C 2.060 179.106 176.870 0.293 0.000 1.098 256 L CA 0.374 55.407 54.840 0.321 0.000 0.840 256 L CB 0.004 42.341 42.059 0.463 0.000 0.981 256 L HN 0.081 nan 8.230 nan 0.000 0.462 257 E N 0.128 120.434 120.200 0.178 0.000 2.153 257 E HA -0.204 4.147 4.350 0.001 0.000 0.194 257 E C 2.175 178.836 176.600 0.102 0.000 0.988 257 E CA 0.887 57.359 56.400 0.119 0.000 0.811 257 E CB 0.038 29.789 29.700 0.085 0.000 0.746 257 E HN 0.387 nan 8.360 nan 0.000 0.466 258 R N 0.469 121.021 120.500 0.086 0.000 2.093 258 R HA -0.077 4.264 4.340 0.001 0.000 0.224 258 R C 2.369 178.683 176.300 0.024 0.000 1.101 258 R CA 0.862 56.992 56.100 0.049 0.000 0.979 258 R CB -0.059 30.262 30.300 0.036 0.000 0.877 258 R HN 0.149 nan 8.270 nan 0.000 0.441 259 Q N -0.371 119.439 119.800 0.016 0.000 2.170 259 Q HA -0.146 4.194 4.340 0.001 0.000 0.203 259 Q C 0.022 175.847 176.000 -0.292 0.000 0.976 259 Q CA 1.383 57.094 55.803 -0.152 0.000 0.858 259 Q CB 0.273 28.888 28.738 -0.204 0.000 0.907 259 Q HN 0.351 nan 8.270 nan 0.000 0.433 260 Y N -0.518 119.813 120.300 0.051 0.000 2.722 260 Y HA 0.184 4.735 4.550 0.002 0.000 0.314 260 Y C 0.885 176.783 175.900 -0.004 0.000 1.008 260 Y CA -0.376 57.744 58.100 0.033 0.000 1.294 260 Y CB 0.480 38.959 38.460 0.032 0.000 1.231 260 Y HN 0.166 nan 8.280 nan 0.000 0.558 261 E N 0.567 120.816 120.200 0.082 0.000 2.072 261 E HA -0.069 4.282 4.350 0.001 0.000 0.190 261 E C 2.252 178.871 176.600 0.031 0.000 0.982 261 E CA 1.430 57.859 56.400 0.049 0.000 0.803 261 E CB -0.155 29.560 29.700 0.025 0.000 0.755 261 E HN 0.517 nan 8.360 nan 0.000 0.453 262 G N 0.078 108.894 108.800 0.027 0.000 3.141 262 G HA2 0.069 4.030 3.960 0.001 0.000 0.218 262 G HA3 0.069 4.030 3.960 0.001 0.000 0.218 262 G C 0.007 174.914 174.900 0.011 0.000 1.170 262 G CA -0.306 44.800 45.100 0.010 0.000 0.769 262 G HN -0.006 nan 8.290 nan 0.000 0.546 263 K N -0.096 120.329 120.400 0.043 0.000 2.185 263 K HA 0.599 4.920 4.320 0.001 0.000 0.240 263 K C 0.118 176.721 176.600 0.005 0.000 0.983 263 K CA -0.689 55.641 56.287 0.072 0.000 0.873 263 K CB 1.990 34.616 32.500 0.211 0.000 1.118 263 K HN 0.052 nan 8.250 nan 0.000 0.441 264 G N -0.319 108.479 108.800 -0.003 0.000 2.705 264 G HA2 0.224 4.185 3.960 0.001 0.000 0.299 264 G HA3 0.224 4.185 3.960 0.001 0.000 0.299 264 G C -0.044 174.866 174.900 0.018 0.000 1.315 264 G CA -0.320 44.709 45.100 -0.119 0.000 1.045 264 G HN 0.478 nan 8.290 nan 0.000 0.517 265 Y N 0.515 120.801 120.300 -0.022 0.000 2.293 265 Y HA 0.010 4.561 4.550 0.001 0.000 0.291 265 Y C 2.872 178.805 175.900 0.055 0.000 1.137 265 Y CA 0.678 58.784 58.100 0.010 0.000 1.202 265 Y CB -1.062 37.393 38.460 -0.008 0.000 0.990 265 Y HN 0.503 nan 8.280 nan 0.000 0.537 266 G N 0.447 109.356 108.800 0.181 0.000 2.491 266 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 266 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 266 G C 1.763 176.722 174.900 0.099 0.000 1.180 266 G CA 2.332 47.500 45.100 0.113 0.000 0.774 266 G HN 0.361 nan 8.290 nan 0.000 0.562 267 V N -1.728 118.259 119.914 0.121 0.000 2.453 267 V HA 0.042 4.162 4.120 0.001 0.000 0.247 267 V C 2.447 178.618 176.094 0.129 0.000 1.048 267 V CA 1.643 64.029 62.300 0.143 0.000 1.049 267 V CB -0.984 30.957 31.823 0.198 0.000 0.672 267 V HN 0.217 nan 8.190 nan 0.000 0.457 268 F N 1.865 121.737 119.950 -0.130 0.000 2.134 268 F HA -0.061 4.467 4.527 0.001 0.000 0.299 268 F C 2.339 177.960 175.800 -0.298 0.000 1.097 268 F CA 1.957 59.644 58.000 -0.522 0.000 1.264 268 F CB -0.261 38.340 39.000 -0.665 0.000 1.001 268 F HN 0.022 nan 8.300 nan 0.000 0.479 269 K N -0.070 120.250 120.400 -0.133 0.000 2.155 269 K HA -0.011 4.310 4.320 0.001 0.000 0.203 269 K C 2.258 178.792 176.600 -0.110 0.000 1.052 269 K CA 0.955 57.152 56.287 -0.150 0.000 0.948 269 K CB -0.392 32.103 32.500 -0.008 0.000 0.728 269 K HN 0.333 nan 8.250 nan 0.000 0.448 270 A N 1.661 124.456 122.820 -0.042 0.000 1.929 270 A HA -0.149 4.172 4.320 0.001 0.000 0.216 270 A C 1.602 179.192 177.584 0.011 0.000 1.176 270 A CA 1.464 53.499 52.037 -0.002 0.000 0.628 270 A CB -0.185 18.834 19.000 0.032 0.000 0.816 270 A HN 0.118 nan 8.150 nan 0.000 0.444 271 D N -0.425 119.985 120.400 0.017 0.000 2.123 271 D HA -0.099 4.542 4.640 0.001 0.000 0.200 271 D C 1.851 178.246 176.300 0.159 0.000 0.976 271 D CA 1.046 55.118 54.000 0.120 0.000 0.831 271 D CB -0.247 40.705 40.800 0.253 0.000 0.974 271 D HN 0.330 nan 8.370 nan 0.000 0.469 272 L N 1.069 122.294 121.223 0.004 0.000 2.056 272 L HA -0.023 4.318 4.340 0.001 0.000 0.207 272 L C 2.112 178.994 176.870 0.020 0.000 1.078 272 L CA 1.603 56.490 54.840 0.078 0.000 0.749 272 L CB -0.812 41.100 42.059 -0.243 0.000 0.901 272 L HN -0.056 nan 8.230 nan 0.000 0.433 273 A N -1.182 121.626 122.820 -0.021 0.000 1.940 273 A HA -0.230 4.091 4.320 0.001 0.000 0.219 273 A C 2.156 179.739 177.584 -0.001 0.000 1.176 273 A CA 1.663 53.691 52.037 -0.014 0.000 0.631 273 A CB -0.508 18.482 19.000 -0.017 0.000 0.814 273 A HN 0.573 nan 8.150 nan 0.000 0.446 274 Q N -0.554 119.255 119.800 0.014 0.000 2.119 274 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 274 Q C 2.394 178.393 176.000 -0.002 0.000 0.972 274 Q CA 1.666 57.477 55.803 0.013 0.000 0.847 274 Q CB -1.056 27.699 28.738 0.028 0.000 0.903 274 Q HN 0.718 nan 8.270 nan 0.000 0.433 275 V N -1.074 118.833 119.914 -0.012 0.000 2.626 275 V HA -0.117 4.004 4.120 0.001 0.000 0.252 275 V C 1.971 178.041 176.094 -0.041 0.000 1.067 275 V CA 1.223 63.487 62.300 -0.060 0.000 1.081 275 V CB -0.342 31.371 31.823 -0.183 0.000 0.686 275 V HN 0.090 nan 8.190 nan 0.000 0.468 276 V N 0.263 120.163 119.914 -0.023 0.000 2.302 276 V HA -0.089 4.032 4.120 0.001 0.000 0.243 276 V C 2.472 178.553 176.094 -0.022 0.000 1.036 276 V CA 2.237 64.528 62.300 -0.016 0.000 1.020 276 V CB -0.606 31.212 31.823 -0.009 0.000 0.657 276 V HN 0.466 nan 8.190 nan 0.000 0.453 277 I N 0.116 120.675 120.570 -0.018 0.000 2.264 277 I HA -0.230 3.941 4.170 0.001 0.000 0.248 277 I C 2.511 178.616 176.117 -0.019 0.000 1.111 277 I CA 1.478 62.766 61.300 -0.019 0.000 1.382 277 I CB -0.245 37.748 38.000 -0.012 0.000 1.060 277 I HN 0.257 nan 8.210 nan 0.000 0.418 278 E N -0.126 120.065 120.200 -0.016 0.000 2.204 278 E HA -0.130 4.221 4.350 0.001 0.000 0.194 278 E C 2.150 178.743 176.600 -0.012 0.000 0.989 278 E CA 1.205 57.598 56.400 -0.013 0.000 0.824 278 E CB -0.141 29.551 29.700 -0.013 0.000 0.756 278 E HN 0.374 nan 8.360 nan 0.000 0.477 279 T N -0.162 114.381 114.554 -0.017 0.000 2.978 279 T HA 0.092 4.443 4.350 0.001 0.000 0.262 279 T C 1.623 176.286 174.700 -0.060 0.000 1.063 279 T CA 0.448 62.541 62.100 -0.011 0.000 1.140 279 T CB 0.103 68.983 68.868 0.019 0.000 0.886 279 T HN 0.097 nan 8.240 nan 0.000 0.470 280 L N 0.348 121.528 121.223 -0.072 0.000 2.307 280 L HA 0.231 4.572 4.340 0.001 0.000 0.211 280 L C 2.682 179.518 176.870 -0.055 0.000 1.099 280 L CA 0.412 55.193 54.840 -0.100 0.000 0.816 280 L CB -0.423 41.580 42.059 -0.094 0.000 0.952 280 L HN 0.121 nan 8.230 nan 0.000 0.455 281 R N 1.360 121.842 120.500 -0.030 0.000 2.112 281 R HA -0.173 4.168 4.340 0.001 0.000 0.242 281 R C -0.583 175.716 176.300 -0.001 0.000 1.137 281 R CA 2.170 58.262 56.100 -0.012 0.000 0.944 281 R CB -1.082 29.212 30.300 -0.010 0.000 0.857 281 R HN 0.222 nan 8.270 nan 0.000 0.435 282 P HA -0.054 nan 4.420 nan 0.000 0.231 282 P C 1.028 178.344 177.300 0.028 0.000 1.168 282 P CA 1.183 64.293 63.100 0.016 0.000 0.779 282 P CB 0.042 31.756 31.700 0.023 0.000 0.844 283 I N -0.366 120.202 120.570 -0.003 0.000 2.500 283 I HA -0.145 4.025 4.170 0.001 0.000 0.252 283 I C 2.574 178.725 176.117 0.058 0.000 1.142 283 I CA 1.135 62.430 61.300 -0.008 0.000 1.451 283 I CB -0.511 37.405 38.000 -0.140 0.000 1.093 283 I HN -0.065 nan 8.210 nan 0.000 0.430 284 Q N 0.501 120.336 119.800 0.060 0.000 2.137 284 Q HA -0.165 4.175 4.340 0.001 0.000 0.198 284 Q C 1.996 178.182 176.000 0.311 0.000 0.960 284 Q CA 1.075 56.989 55.803 0.185 0.000 0.847 284 Q CB 0.028 28.862 28.738 0.160 0.000 0.915 284 Q HN 0.476 nan 8.270 nan 0.000 0.448 285 E N 0.733 120.996 120.200 0.105 0.000 2.038 285 E HA -0.195 4.155 4.350 0.001 0.000 0.195 285 E C 2.066 178.562 176.600 -0.173 0.000 1.000 285 E CA 1.026 57.386 56.400 -0.066 0.000 0.803 285 E CB 0.068 29.727 29.700 -0.068 0.000 0.750 285 E HN 0.214 nan 8.360 nan 0.000 0.448 286 R N -0.378 120.137 120.500 0.025 0.000 2.081 286 R HA -0.171 4.169 4.340 0.001 0.000 0.235 286 R C 2.417 178.883 176.300 0.277 0.000 1.131 286 R CA 1.489 57.672 56.100 0.139 0.000 0.960 286 R CB -0.504 29.950 30.300 0.257 0.000 0.856 286 R HN 0.294 nan 8.270 nan 0.000 0.436 287 Y N 1.162 121.549 120.300 0.145 0.000 2.151 287 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 287 Y C 1.962 177.870 175.900 0.013 0.000 1.166 287 Y CA 1.963 60.116 58.100 0.088 0.000 1.163 287 Y CB -0.412 37.992 38.460 -0.092 0.000 0.974 287 Y HN 0.140 nan 8.280 nan 0.000 0.511 288 H N -1.528 117.498 119.070 -0.074 0.000 2.353 288 H HA -0.109 4.448 4.556 0.001 0.000 0.300 288 H C 2.037 177.293 175.328 -0.119 0.000 1.090 288 H CA 2.190 58.125 56.048 -0.188 0.000 1.327 288 H CB -0.434 29.269 29.762 -0.098 0.000 1.383 288 H HN 0.573 nan 8.280 nan 0.000 0.508 289 H N -1.376 117.706 119.070 0.020 0.000 2.352 289 H HA -0.140 4.416 4.556 0.001 0.000 0.299 289 H C 0.479 175.708 175.328 -0.165 0.000 1.097 289 H CA 0.197 56.178 56.048 -0.111 0.000 1.311 289 H CB -0.014 29.628 29.762 -0.200 0.000 1.377 289 H HN 0.298 nan 8.280 nan 0.000 0.504 293 S N 0.725 116.430 115.700 0.008 0.000 2.600 293 S HA 0.376 4.847 4.470 0.001 0.000 0.300 293 S C 0.348 174.970 174.600 0.036 0.000 1.087 293 S CA -0.423 57.771 58.200 -0.010 0.000 0.965 293 S CB 1.791 64.946 63.200 -0.075 0.000 1.089 293 S HN 0.236 nan 8.310 nan 0.000 0.496 294 E N 0.928 121.143 120.200 0.024 0.000 2.481 294 E HA 0.137 4.488 4.350 0.001 0.000 0.198 294 E C 0.758 177.403 176.600 0.074 0.000 1.027 294 E CA -0.068 56.358 56.400 0.045 0.000 0.900 294 E CB 0.099 29.813 29.700 0.024 0.000 0.993 294 E HN 0.627 nan 8.360 nan 0.000 0.482 295 E N 1.284 121.535 120.200 0.085 0.000 2.347 295 E HA -0.117 4.233 4.350 0.001 0.000 0.196 295 E C 1.636 178.421 176.600 0.309 0.000 1.008 295 E CA 0.306 56.793 56.400 0.146 0.000 0.852 295 E CB 0.021 29.757 29.700 0.061 0.000 0.783 295 E HN 0.311 nan 8.360 nan 0.000 0.505 296 L N 0.344 121.759 121.223 0.319 0.000 2.044 296 L HA -0.042 4.298 4.340 0.001 0.000 0.205 296 L C 1.571 178.514 176.870 0.123 0.000 1.075 296 L CA 1.917 56.934 54.840 0.295 0.000 0.747 296 L CB -0.496 41.725 42.059 0.271 0.000 0.903 296 L HN 0.013 nan 8.230 nan 0.000 0.435 297 D N -0.571 119.885 120.400 0.093 0.000 2.219 297 D HA -0.128 4.513 4.640 0.001 0.000 0.205 297 D C 2.246 178.581 176.300 0.058 0.000 0.970 297 D CA 0.763 54.796 54.000 0.055 0.000 0.851 297 D CB 0.113 40.938 40.800 0.042 0.000 0.943 297 D HN 0.377 nan 8.370 nan 0.000 0.488 298 R N -0.078 120.469 120.500 0.079 0.000 2.119 298 R HA 0.020 4.361 4.340 0.001 0.000 0.222 298 R C 2.218 178.564 176.300 0.076 0.000 1.088 298 R CA 0.247 56.391 56.100 0.073 0.000 0.984 298 R CB 0.092 30.438 30.300 0.076 0.000 0.884 298 R HN 0.051 nan 8.270 nan 0.000 0.447 299 V N 1.221 121.190 119.914 0.092 0.000 2.667 299 V HA -0.143 3.978 4.120 0.001 0.000 0.252 299 V C 2.044 178.160 176.094 0.036 0.000 1.065 299 V CA 1.341 63.679 62.300 0.064 0.000 1.083 299 V CB -0.174 31.672 31.823 0.037 0.000 0.692 299 V HN 0.276 nan 8.190 nan 0.000 0.468 300 L N -0.660 120.584 121.223 0.035 0.000 2.270 300 L HA -0.032 4.308 4.340 0.001 0.000 0.210 300 L C 2.128 179.038 176.870 0.067 0.000 1.104 300 L CA 0.819 55.686 54.840 0.045 0.000 0.804 300 L CB -0.419 41.654 42.059 0.023 0.000 0.937 300 L HN 0.305 nan 8.230 nan 0.000 0.450 301 D N -0.147 120.285 120.400 0.054 0.000 2.103 301 D HA -0.148 4.493 4.640 0.001 0.000 0.199 301 D C 2.147 178.475 176.300 0.047 0.000 0.978 301 D CA 0.847 54.878 54.000 0.051 0.000 0.829 301 D CB 0.012 40.838 40.800 0.042 0.000 0.981 301 D HN 0.108 nan 8.370 nan 0.000 0.464 302 E N 0.582 120.809 120.200 0.044 0.000 2.058 302 E HA -0.125 4.226 4.350 0.001 0.000 0.194 302 E C 2.215 178.832 176.600 0.028 0.000 0.997 302 E CA 1.215 57.635 56.400 0.035 0.000 0.801 302 E CB -0.781 28.942 29.700 0.038 0.000 0.746 302 E HN 0.340 nan 8.360 nan 0.000 0.450 303 G N 1.097 109.926 108.800 0.049 0.000 2.459 303 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 303 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 303 G C 1.749 176.654 174.900 0.008 0.000 1.183 303 G CA 1.714 46.853 45.100 0.066 0.000 0.776 303 G HN 0.421 nan 8.290 nan 0.000 0.552 304 A N 0.264 123.131 122.820 0.079 0.000 1.972 304 A HA 0.008 4.329 4.320 0.001 0.000 0.219 304 A C 2.146 179.721 177.584 -0.014 0.000 1.169 304 A CA 1.986 54.055 52.037 0.054 0.000 0.635 304 A CB -0.365 18.709 19.000 0.122 0.000 0.810 304 A HN 0.486 nan 8.150 nan 0.000 0.446 305 E N -0.210 119.992 120.200 0.002 0.000 2.047 305 E HA -0.162 4.189 4.350 0.001 0.000 0.191 305 E C 1.992 178.586 176.600 -0.009 0.000 0.987 305 E CA 1.217 57.620 56.400 0.004 0.000 0.799 305 E CB -0.054 29.655 29.700 0.015 0.000 0.752 305 E HN 0.588 nan 8.360 nan 0.000 0.449 306 K N -0.016 120.370 120.400 -0.024 0.000 2.097 306 K HA -0.089 4.232 4.320 0.001 0.000 0.205 306 K C 2.105 178.705 176.600 -0.000 0.000 1.050 306 K CA 0.932 57.212 56.287 -0.011 0.000 0.938 306 K CB -0.054 32.432 32.500 -0.025 0.000 0.718 306 K HN 0.053 nan 8.250 nan 0.000 0.442 307 A N 1.738 124.480 122.820 -0.129 0.000 1.873 307 A HA -0.189 4.131 4.320 0.001 0.000 0.215 307 A C 1.824 179.420 177.584 0.020 0.000 1.186 307 A CA 1.693 53.628 52.037 -0.170 0.000 0.616 307 A CB -0.768 17.614 19.000 -1.030 0.000 0.823 307 A HN 0.331 nan 8.150 nan 0.000 0.442 308 N N -1.114 117.572 118.700 -0.023 0.000 2.258 308 N HA -0.193 4.548 4.740 0.001 0.000 0.187 308 N C 2.012 177.530 175.510 0.013 0.000 1.012 308 N CA 1.254 54.314 53.050 0.016 0.000 0.870 308 N CB -0.116 38.383 38.487 0.021 0.000 0.977 308 N HN 0.535 nan 8.380 nan 0.000 0.434 309 R N 0.350 120.864 120.500 0.023 0.000 2.057 309 R HA -0.055 4.286 4.340 0.001 0.000 0.229 309 R C 1.821 178.134 176.300 0.022 0.000 1.136 309 R CA 1.145 57.258 56.100 0.022 0.000 0.952 309 R CB -0.252 30.066 30.300 0.031 0.000 0.848 309 R HN 0.045 nan 8.270 nan 0.000 0.430 310 V N 1.327 121.281 119.914 0.067 0.000 2.261 310 V HA -0.213 3.908 4.120 0.001 0.000 0.246 310 V C 2.561 178.608 176.094 -0.078 0.000 1.047 310 V CA 1.978 64.314 62.300 0.060 0.000 1.015 310 V CB -0.872 31.087 31.823 0.226 0.000 0.642 310 V HN 0.539 nan 8.190 nan 0.000 0.446 311 A N -0.714 122.028 122.820 -0.131 0.000 1.858 311 A HA -0.238 4.083 4.320 0.001 0.000 0.216 311 A C 2.520 179.991 177.584 -0.189 0.000 1.190 311 A CA 2.258 54.100 52.037 -0.325 0.000 0.617 311 A CB -1.008 17.781 19.000 -0.353 0.000 0.827 311 A HN 0.438 nan 8.150 nan 0.000 0.443 312 S N -0.503 115.138 115.700 -0.098 0.000 2.392 312 S HA -0.150 4.321 4.470 0.001 0.000 0.232 312 S C 1.207 175.765 174.600 -0.070 0.000 1.041 312 S CA 1.488 59.648 58.200 -0.066 0.000 1.026 312 S CB -0.336 62.845 63.200 -0.031 0.000 0.845 312 S HN 0.716 nan 8.310 nan 0.000 0.465 316 R N 1.186 121.646 120.500 -0.067 0.000 2.083 316 R HA -0.071 4.270 4.340 0.001 0.000 0.237 316 R C 1.169 177.434 176.300 -0.058 0.000 1.137 316 R CA 1.372 57.441 56.100 -0.051 0.000 0.951 316 R CB -0.069 30.204 30.300 -0.045 0.000 0.851 316 R HN 0.439 nan 8.270 nan 0.000 0.434 320 Q N 1.805 121.571 119.800 -0.057 0.000 2.123 320 Q HA 0.117 4.458 4.340 0.001 0.000 0.199 320 Q C 1.026 176.987 176.000 -0.066 0.000 0.966 320 Q CA 1.158 56.932 55.803 -0.049 0.000 0.845 320 Q CB 0.187 28.901 28.738 -0.039 0.000 0.907 320 Q HN 0.193 nan 8.270 nan 0.000 0.439 324 L N 1.688 122.907 121.223 -0.008 0.000 2.360 324 L HA 0.448 4.788 4.340 0.001 0.000 0.276 324 L C 1.624 178.498 176.870 0.007 0.000 1.121 324 L CA 1.152 55.999 54.840 0.010 0.000 0.845 324 L CB 0.676 42.746 42.059 0.019 0.000 1.143 324 L HN 0.513 nan 8.230 nan 0.000 0.452 325 G N 4.738 113.545 108.800 0.012 0.000 2.565 325 G HA2 -0.285 3.676 3.960 0.001 0.000 0.295 325 G HA3 -0.285 3.676 3.960 0.001 0.000 0.295 325 G C 0.013 174.915 174.900 0.003 0.000 1.165 325 G CA 0.218 45.323 45.100 0.007 0.000 0.977 325 G HN 0.669 nan 8.290 nan 0.000 0.546 326 R N 0.000 120.499 120.500 -0.001 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 326 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535