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 1i6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQPS GVITIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQFKEK SAGKEAVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSAV TDSEGTIRYD KEAKPGISNL 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 0.000 176.750 176.600 0.250 0.000 0.988 2 K CA 0.000 56.362 56.287 0.125 0.000 0.838 2 K CB 0.000 32.623 32.500 0.204 0.000 1.064 3 T N 1.238 115.951 114.554 0.265 0.000 2.863 3 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 3 T C -0.713 174.099 174.700 0.186 0.000 1.009 3 T CA -0.557 61.687 62.100 0.239 0.000 0.989 3 T CB 0.863 69.871 68.868 0.232 0.000 1.004 3 T HN 0.293 nan 8.240 nan 0.000 0.455 4 I N 2.550 123.174 120.570 0.088 0.000 2.530 4 I HA 0.623 4.793 4.170 -0.000 0.000 0.297 4 I C -1.239 174.857 176.117 -0.035 0.000 1.011 4 I CA -0.921 60.351 61.300 -0.046 0.000 1.107 4 I CB 1.771 39.623 38.000 -0.247 0.000 1.285 4 I HN 0.572 nan 8.210 nan 0.000 0.436 5 F N 5.185 125.073 119.950 -0.103 0.000 2.556 5 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 5 F C -0.527 175.234 175.800 -0.064 0.000 1.106 5 F CA -0.118 57.819 58.000 -0.106 0.000 0.911 5 F CB 1.875 40.879 39.000 0.005 0.000 1.190 5 F HN 0.348 nan 8.300 nan 0.000 0.448 6 S N 2.471 117.763 115.700 -0.681 0.000 2.547 6 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 6 S C -0.935 173.503 174.600 -0.271 0.000 1.150 6 S CA -0.265 57.821 58.200 -0.189 0.000 0.850 6 S CB 1.651 64.808 63.200 -0.072 0.000 1.118 6 S HN 1.174 nan 8.310 nan 0.000 0.461 7 G N 1.573 110.440 108.800 0.111 0.000 2.619 7 G HA2 0.792 4.752 3.960 -0.000 0.000 0.296 7 G HA3 0.792 4.752 3.960 -0.000 0.000 0.296 7 G C -1.715 173.306 174.900 0.202 0.000 1.334 7 G CA -0.546 44.633 45.100 0.133 0.000 0.934 7 G HN 0.707 nan 8.290 nan 0.000 0.476 8 I N 0.298 120.974 120.570 0.177 0.000 2.619 8 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 8 I C -0.329 175.829 176.117 0.069 0.000 1.100 8 I CA -0.707 60.650 61.300 0.096 0.000 1.043 8 I CB 2.627 40.624 38.000 -0.005 0.000 1.239 8 I HN 0.345 nan 8.210 nan 0.000 0.420 9 Q N 6.372 126.203 119.800 0.052 0.000 2.314 9 Q HA 0.265 4.605 4.340 -0.000 0.000 0.258 9 Q C -2.267 173.739 176.000 0.009 0.000 0.954 9 Q CA -1.626 54.208 55.803 0.051 0.000 0.890 9 Q CB 0.889 29.671 28.738 0.074 0.000 1.210 9 Q HN 0.251 nan 8.270 nan 0.000 0.410 10 P HA -0.019 nan 4.420 nan 0.000 0.271 10 P C -0.952 176.330 177.300 -0.031 0.000 1.226 10 P CA 0.218 63.307 63.100 -0.019 0.000 0.765 10 P CB 0.958 32.645 31.700 -0.021 0.000 0.835 11 S N 1.109 116.781 115.700 -0.046 0.000 2.656 11 S HA 0.572 5.042 4.470 -0.000 0.000 0.273 11 S C 1.220 175.782 174.600 -0.062 0.000 1.168 11 S CA -0.256 57.912 58.200 -0.054 0.000 0.817 11 S CB 0.920 64.085 63.200 -0.057 0.000 1.146 11 S HN 0.339 nan 8.310 nan 0.000 0.475 12 G N -0.317 108.448 108.800 -0.059 0.000 2.471 12 G HA2 0.270 4.230 3.960 -0.000 0.000 0.219 12 G HA3 0.270 4.230 3.960 -0.000 0.000 0.219 12 G C 0.021 174.869 174.900 -0.085 0.000 1.125 12 G CA 0.879 45.949 45.100 -0.049 0.000 0.775 12 G HN 0.823 nan 8.290 nan 0.000 0.548 13 V N 1.763 121.591 119.914 -0.143 0.000 2.525 13 V HA 0.400 4.520 4.120 -0.000 0.000 0.299 13 V C -1.040 174.921 176.094 -0.223 0.000 1.034 13 V CA -0.874 61.289 62.300 -0.228 0.000 0.863 13 V CB 2.058 33.612 31.823 -0.447 0.000 0.999 13 V HN 0.002 nan 8.190 nan 0.000 0.423 14 I N 4.552 125.005 120.570 -0.195 0.000 2.389 14 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 14 I C 0.631 176.648 176.117 -0.166 0.000 0.999 14 I CA -0.071 61.123 61.300 -0.178 0.000 1.129 14 I CB 1.925 39.822 38.000 -0.172 0.000 1.288 14 I HN 0.770 nan 8.210 nan 0.000 0.444 15 T N 3.211 117.676 114.554 -0.148 0.000 2.897 15 T HA 0.519 4.869 4.350 -0.000 0.000 0.278 15 T C 1.508 176.179 174.700 -0.047 0.000 0.981 15 T CA -0.722 61.326 62.100 -0.087 0.000 0.973 15 T CB 1.409 70.239 68.868 -0.064 0.000 1.092 15 T HN 0.525 nan 8.240 nan 0.000 0.543 16 I N -1.399 119.160 120.570 -0.018 0.000 3.001 16 I HA 0.252 4.421 4.170 -0.000 0.000 0.268 16 I C 2.062 178.202 176.117 0.039 0.000 1.267 16 I CA 0.798 62.101 61.300 0.006 0.000 1.472 16 I CB -0.813 37.170 38.000 -0.028 0.000 1.089 16 I HN 0.715 nan 8.210 nan 0.000 0.468 17 G N 1.739 110.541 108.800 0.005 0.000 2.403 17 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 17 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 17 G C 1.278 176.148 174.900 -0.051 0.000 1.154 17 G CA 0.898 45.991 45.100 -0.012 0.000 0.784 17 G HN 0.506 nan 8.290 nan 0.000 0.538 18 N N -0.775 117.883 118.700 -0.071 0.000 2.120 18 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 18 N C 1.866 177.266 175.510 -0.184 0.000 1.024 18 N CA 1.194 54.163 53.050 -0.133 0.000 0.852 18 N CB -0.287 38.111 38.487 -0.148 0.000 1.003 18 N HN 0.426 nan 8.380 nan 0.000 0.424 19 Y N 1.402 121.568 120.300 -0.224 0.000 2.133 19 Y HA -0.057 4.493 4.550 0.000 0.000 0.287 19 Y C 1.928 177.693 175.900 -0.224 0.000 1.134 19 Y CA 1.335 59.288 58.100 -0.246 0.000 1.133 19 Y CB -0.230 38.120 38.460 -0.184 0.000 0.987 19 Y HN -0.012 nan 8.280 nan 0.000 0.502 20 I N -0.257 120.273 120.570 -0.068 0.000 2.286 20 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 20 I C 2.515 178.517 176.117 -0.192 0.000 1.115 20 I CA 1.573 62.806 61.300 -0.112 0.000 1.392 20 I CB -0.749 37.262 38.000 0.017 0.000 1.065 20 I HN 0.388 nan 8.210 nan 0.000 0.418 21 G N -0.437 108.258 108.800 -0.175 0.000 2.453 21 G HA2 0.136 4.096 3.960 -0.000 0.000 0.215 21 G HA3 0.136 4.096 3.960 -0.000 0.000 0.215 21 G C 1.407 176.166 174.900 -0.235 0.000 1.147 21 G CA 0.846 45.854 45.100 -0.154 0.000 0.802 21 G HN 0.483 nan 8.290 nan 0.000 0.535 22 A N -0.148 122.428 122.820 -0.407 0.000 2.007 22 A HA 0.456 4.776 4.320 -0.000 0.000 0.200 22 A C 2.078 178.844 177.584 -1.364 0.000 2.019 22 A CA 0.177 51.794 52.037 -0.700 0.000 1.002 22 A CB -0.390 18.285 19.000 -0.542 0.000 1.213 22 A HN 0.110 nan 8.150 nan 0.000 0.635 23 L N 0.405 120.844 121.223 -1.307 0.000 2.051 23 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 23 L C 2.732 179.057 176.870 -0.909 0.000 1.076 23 L CA 2.078 56.161 54.840 -1.261 0.000 0.758 23 L CB -0.436 41.180 42.059 -0.739 0.000 0.890 23 L HN 0.540 nan 8.230 nan 0.000 0.433 24 R N -0.041 119.904 120.500 -0.926 0.000 2.091 24 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 24 R C 2.302 178.400 176.300 -0.337 0.000 1.136 24 R CA 1.614 57.319 56.100 -0.659 0.000 0.959 24 R CB -0.121 29.808 30.300 -0.617 0.000 0.856 24 R HN 0.474 nan 8.270 nan 0.000 0.437 25 Q N -0.528 119.077 119.800 -0.325 0.000 2.050 25 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 25 Q C 2.044 178.094 176.000 0.083 0.000 0.980 25 Q CA 1.464 57.215 55.803 -0.087 0.000 0.840 25 Q CB -0.172 28.550 28.738 -0.026 0.000 0.898 25 Q HN 0.310 nan 8.270 nan 0.000 0.424 26 F N 0.382 120.219 119.950 -0.189 0.000 2.091 26 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 26 F C 2.413 178.148 175.800 -0.108 0.000 1.103 26 F CA 0.657 58.506 58.000 -0.252 0.000 1.228 26 F CB -1.351 37.121 39.000 -0.881 0.000 0.984 26 F HN -0.115 nan 8.300 nan 0.000 0.477 27 V N 0.097 120.045 119.914 0.056 0.000 2.427 27 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 27 V C 2.366 178.537 176.094 0.129 0.000 1.051 27 V CA 1.963 64.307 62.300 0.075 0.000 1.048 27 V CB -0.709 31.126 31.823 0.020 0.000 0.666 27 V HN 0.368 nan 8.190 nan 0.000 0.456 28 E N 0.313 120.568 120.200 0.092 0.000 2.077 28 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 28 E C 2.034 178.741 176.600 0.178 0.000 0.989 28 E CA 1.533 57.999 56.400 0.111 0.000 0.800 28 E CB -0.097 29.640 29.700 0.061 0.000 0.746 28 E HN 0.606 nan 8.360 nan 0.000 0.452 29 L N 0.872 122.213 121.223 0.197 0.000 2.477 29 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 29 L C 2.685 179.736 176.870 0.301 0.000 1.106 29 L CA 0.415 55.406 54.840 0.253 0.000 0.851 29 L CB -0.292 41.837 42.059 0.118 0.000 0.994 29 L HN 0.227 nan 8.230 nan 0.000 0.462 30 Q N 0.011 119.963 119.800 0.254 0.000 2.197 30 Q HA -0.271 4.069 4.340 -0.000 0.000 0.207 30 Q C 1.540 177.560 176.000 0.033 0.000 0.984 30 Q CA 2.106 58.002 55.803 0.154 0.000 0.869 30 Q CB -0.484 28.328 28.738 0.122 0.000 0.906 30 Q HN 0.506 nan 8.270 nan 0.000 0.426 31 H N -0.166 118.982 119.070 0.129 0.000 2.502 31 H HA 0.061 4.617 4.556 -0.000 0.000 0.283 31 H C 1.084 176.451 175.328 0.065 0.000 1.015 31 H CA 1.186 57.282 56.048 0.081 0.000 1.298 31 H CB 0.408 30.207 29.762 0.062 0.000 1.411 31 H HN 0.311 nan 8.280 nan 0.000 0.556 32 E N -0.524 119.801 120.200 0.208 0.000 2.447 32 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 32 E C -0.703 175.795 176.600 -0.169 0.000 1.028 32 E CA 0.190 56.611 56.400 0.035 0.000 0.876 32 E CB 0.363 30.079 29.700 0.026 0.000 0.885 32 E HN 0.404 nan 8.360 nan 0.000 0.500 33 Y N -0.504 119.805 120.300 0.016 0.000 2.605 33 Y HA 0.386 4.936 4.550 0.000 0.000 0.343 33 Y C 0.314 176.166 175.900 -0.080 0.000 1.036 33 Y CA -1.384 56.706 58.100 -0.015 0.000 1.065 33 Y CB 1.008 39.464 38.460 -0.007 0.000 1.288 33 Y HN -0.280 nan 8.280 nan 0.000 0.481 34 N N 0.832 119.584 118.700 0.087 0.000 2.497 34 N HA 0.299 5.039 4.740 -0.000 0.000 0.271 34 N C -1.326 174.071 175.510 -0.188 0.000 1.142 34 N CA 0.224 53.232 53.050 -0.069 0.000 0.965 34 N CB 0.913 39.414 38.487 0.024 0.000 1.077 34 N HN 0.466 nan 8.380 nan 0.000 0.462 35 C N 2.655 121.650 119.300 -0.509 0.000 2.498 35 C HA 0.481 4.941 4.460 -0.000 0.000 0.316 35 C C -0.762 173.485 174.990 -1.239 0.000 1.209 35 C CA -0.749 57.780 59.018 -0.815 0.000 1.518 35 C CB -0.120 27.105 27.740 -0.858 0.000 2.147 35 C HN 0.612 nan 8.230 nan 0.000 0.483 36 Y N 1.539 121.270 120.300 -0.947 0.000 2.326 36 Y HA 0.582 5.132 4.550 -0.000 0.000 0.329 36 Y C -0.288 174.903 175.900 -1.181 0.000 0.973 36 Y CA -0.397 57.231 58.100 -0.787 0.000 1.162 36 Y CB 0.919 39.023 38.460 -0.594 0.000 1.147 36 Y HN 0.590 nan 8.280 nan 0.000 0.456 37 F N 2.790 122.416 119.950 -0.540 0.000 2.449 37 F HA 0.542 5.069 4.527 0.000 0.000 0.342 37 F C -0.131 175.167 175.800 -0.837 0.000 1.127 37 F CA -0.892 56.626 58.000 -0.803 0.000 0.975 37 F CB 1.228 39.741 39.000 -0.812 0.000 1.146 37 F HN 0.410 nan 8.300 nan 0.000 0.444 38 C N 5.555 124.479 119.300 -0.626 0.000 2.493 38 C HA 0.692 5.152 4.460 -0.000 0.000 0.326 38 C C -0.144 174.670 174.990 -0.293 0.000 1.200 38 C CA -0.758 57.804 59.018 -0.759 0.000 1.739 38 C CB 0.685 28.015 27.740 -0.684 0.000 2.300 38 C HN 0.749 nan 8.230 nan 0.000 0.500 39 I N 5.588 125.966 120.570 -0.319 0.000 2.307 39 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 39 I C 0.516 176.564 176.117 -0.116 0.000 1.054 39 I CA -0.203 61.050 61.300 -0.078 0.000 1.218 39 I CB 1.237 39.200 38.000 -0.063 0.000 1.398 39 I HN 0.601 nan 8.210 nan 0.000 0.475 40 V N 3.113 123.015 119.914 -0.020 0.000 1.973 40 V HA 0.081 4.201 4.120 -0.000 0.000 0.255 40 V C 1.131 177.237 176.094 0.020 0.000 1.605 40 V CA -0.357 61.960 62.300 0.030 0.000 1.542 40 V CB -0.570 31.363 31.823 0.184 0.000 1.504 40 V HN 0.787 nan 8.190 nan 0.000 0.505 41 D N 2.219 122.595 120.400 -0.040 0.000 2.144 41 D HA -0.262 4.378 4.640 -0.000 0.000 0.199 41 D C 1.666 177.933 176.300 -0.054 0.000 0.984 41 D CA 1.524 55.498 54.000 -0.043 0.000 0.834 41 D CB -0.061 40.706 40.800 -0.056 0.000 0.955 41 D HN 0.639 nan 8.370 nan 0.000 0.465 42 Q N -0.728 119.016 119.800 -0.094 0.000 2.224 42 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 42 Q C 1.893 177.779 176.000 -0.191 0.000 0.970 42 Q CA 1.108 56.825 55.803 -0.143 0.000 0.865 42 Q CB -0.224 28.404 28.738 -0.184 0.000 0.922 42 Q HN 0.579 nan 8.270 nan 0.000 0.445 43 H N -0.422 118.554 119.070 -0.156 0.000 2.428 43 H HA 0.023 4.579 4.556 -0.000 0.000 0.296 43 H C 2.015 177.317 175.328 -0.043 0.000 1.062 43 H CA 0.936 56.838 56.048 -0.243 0.000 1.350 43 H CB 0.128 29.654 29.762 -0.394 0.000 1.403 43 H HN 0.298 nan 8.280 nan 0.000 0.533 44 A N 1.249 124.126 122.820 0.095 0.000 1.940 44 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 44 A C 2.114 179.722 177.584 0.041 0.000 1.176 44 A CA 1.652 53.730 52.037 0.069 0.000 0.631 44 A CB -0.944 18.062 19.000 0.010 0.000 0.814 44 A HN 0.606 nan 8.150 nan 0.000 0.446 45 I N -1.454 119.119 120.570 0.005 0.000 3.550 45 I HA -0.018 4.152 4.170 -0.000 0.000 0.295 45 I C 1.728 177.878 176.117 0.055 0.000 1.291 45 I CA 1.228 62.525 61.300 -0.005 0.000 1.298 45 I CB -0.907 37.072 38.000 -0.035 0.000 1.026 45 I HN 0.248 nan 8.210 nan 0.000 0.491 46 T N -0.459 114.160 114.554 0.108 0.000 3.051 46 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 46 T C 0.775 175.580 174.700 0.175 0.000 1.127 46 T CA 0.602 62.804 62.100 0.170 0.000 1.107 46 T CB -0.839 68.204 68.868 0.291 0.000 0.898 46 T HN 0.413 nan 8.240 nan 0.000 0.517 47 V N -3.802 116.201 119.914 0.148 0.000 3.001 47 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 47 V C -0.471 175.715 176.094 0.153 0.000 1.099 47 V CA -2.487 59.911 62.300 0.163 0.000 0.989 47 V CB 1.369 33.283 31.823 0.152 0.000 1.040 47 V HN 0.386 nan 8.190 nan 0.000 0.434 48 W N 2.612 123.946 121.300 0.057 0.000 2.257 48 W HA 0.401 5.061 4.660 0.000 0.000 0.337 48 W C -0.067 176.478 176.519 0.044 0.000 1.321 48 W CA 0.682 58.055 57.345 0.047 0.000 1.267 48 W CB 0.505 29.989 29.460 0.041 0.000 1.187 48 W HN 0.723 nan 8.180 nan 0.000 0.565 49 Q N 4.769 123.874 119.800 -1.158 0.000 2.323 49 Q HA 0.093 4.433 4.340 -0.000 0.000 0.271 49 Q C -1.324 173.802 176.000 -1.457 0.000 1.048 49 Q CA -0.988 54.204 55.803 -1.018 0.000 0.792 49 Q CB 1.882 30.346 28.738 -0.457 0.000 1.280 49 Q HN 0.592 nan 8.270 nan 0.000 0.441 50 D N 3.211 122.904 120.400 -1.177 0.000 2.450 50 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 50 D C -1.506 174.623 176.300 -0.285 0.000 1.162 50 D CA -1.083 52.567 54.000 -0.583 0.000 0.879 50 D CB 1.108 41.852 40.800 -0.094 0.000 1.163 50 D HN 0.109 nan 8.370 nan 0.000 0.472 51 P HA -0.178 nan 4.420 nan 0.000 0.215 51 P C 0.837 178.125 177.300 -0.020 0.000 1.153 51 P CA 1.272 64.327 63.100 -0.076 0.000 0.853 51 P CB 0.017 31.715 31.700 -0.003 0.000 0.788 52 H N -0.181 118.867 119.070 -0.037 0.000 2.353 52 H HA -0.095 4.461 4.556 0.000 0.000 0.300 52 H C 1.896 177.210 175.328 -0.024 0.000 1.090 52 H CA 1.623 57.661 56.048 -0.016 0.000 1.327 52 H CB -0.255 29.512 29.762 0.008 0.000 1.383 52 H HN -0.070 nan 8.280 nan 0.000 0.508 53 E N 0.276 120.445 120.200 -0.051 0.000 2.077 53 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 53 E C 2.353 178.873 176.600 -0.134 0.000 0.989 53 E CA 0.825 57.170 56.400 -0.092 0.000 0.800 53 E CB -0.543 29.141 29.700 -0.027 0.000 0.746 53 E HN 0.418 nan 8.360 nan 0.000 0.452 54 L N 1.391 122.531 121.223 -0.138 0.000 1.989 54 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 54 L C 2.231 179.032 176.870 -0.115 0.000 1.071 54 L CA 1.758 56.522 54.840 -0.127 0.000 0.749 54 L CB -0.373 41.600 42.059 -0.143 0.000 0.890 54 L HN -0.063 nan 8.230 nan 0.000 0.431 55 R N -0.460 119.963 120.500 -0.130 0.000 2.096 55 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 55 R C 2.217 178.439 176.300 -0.130 0.000 1.139 55 R CA 1.471 57.500 56.100 -0.118 0.000 0.952 55 R CB -0.850 29.376 30.300 -0.123 0.000 0.854 55 R HN 0.524 nan 8.270 nan 0.000 0.436 56 Q N 0.502 120.182 119.800 -0.199 0.000 2.050 56 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 56 Q C 1.791 177.750 176.000 -0.069 0.000 0.980 56 Q CA 1.238 56.951 55.803 -0.150 0.000 0.840 56 Q CB -0.557 28.058 28.738 -0.203 0.000 0.898 56 Q HN 0.303 nan 8.270 nan 0.000 0.424 57 N N 0.511 119.170 118.700 -0.067 0.000 2.149 57 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 57 N C 1.922 177.418 175.510 -0.023 0.000 1.019 57 N CA 0.794 53.823 53.050 -0.035 0.000 0.857 57 N CB -0.270 38.188 38.487 -0.048 0.000 0.997 57 N HN 0.277 nan 8.380 nan 0.000 0.426 58 I N 1.028 121.575 120.570 -0.038 0.000 2.179 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 58 I C 2.281 178.392 176.117 -0.010 0.000 1.088 58 I CA 1.042 62.327 61.300 -0.026 0.000 1.357 58 I CB -0.067 37.909 38.000 -0.040 0.000 1.051 58 I HN 0.091 nan 8.210 nan 0.000 0.409 59 R N 0.376 120.866 120.500 -0.017 0.000 2.075 59 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 59 R C 2.428 178.741 176.300 0.023 0.000 1.126 59 R CA 1.095 57.190 56.100 -0.008 0.000 0.963 59 R CB -0.383 29.905 30.300 -0.020 0.000 0.858 59 R HN 0.365 nan 8.270 nan 0.000 0.435 60 R N 0.538 121.071 120.500 0.055 0.000 2.091 60 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 60 R C 2.293 178.692 176.300 0.165 0.000 1.136 60 R CA 1.144 57.349 56.100 0.175 0.000 0.959 60 R CB -0.474 29.936 30.300 0.183 0.000 0.856 60 R HN 0.112 nan 8.270 nan 0.000 0.437 61 L N 0.742 122.008 121.223 0.071 0.000 2.093 61 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 61 L C 2.210 179.157 176.870 0.128 0.000 1.085 61 L CA 1.710 56.578 54.840 0.048 0.000 0.755 61 L CB -0.598 41.473 42.059 0.020 0.000 0.904 61 L HN 0.109 nan 8.230 nan 0.000 0.435 62 A N -0.421 122.459 122.820 0.100 0.000 1.902 62 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 62 A C 2.462 180.022 177.584 -0.039 0.000 1.181 62 A CA 1.752 53.819 52.037 0.050 0.000 0.623 62 A CB -1.136 17.841 19.000 -0.038 0.000 0.818 62 A HN 0.544 nan 8.150 nan 0.000 0.443 63 A N -0.303 122.509 122.820 -0.013 0.000 1.902 63 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 63 A C 2.175 179.813 177.584 0.090 0.000 1.181 63 A CA 1.524 53.547 52.037 -0.024 0.000 0.623 63 A CB -0.589 18.392 19.000 -0.030 0.000 0.818 63 A HN 0.475 nan 8.150 nan 0.000 0.443 64 L N -2.460 118.869 121.223 0.177 0.000 2.056 64 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 64 L C 2.559 179.441 176.870 0.021 0.000 1.078 64 L CA 1.323 56.216 54.840 0.088 0.000 0.749 64 L CB -0.636 41.399 42.059 -0.040 0.000 0.901 64 L HN 0.420 nan 8.230 nan 0.000 0.433 65 Y N 0.269 120.518 120.300 -0.084 0.000 2.128 65 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 65 Y C 2.421 178.228 175.900 -0.156 0.000 1.154 65 Y CA 1.631 59.661 58.100 -0.116 0.000 1.149 65 Y CB -0.346 38.030 38.460 -0.140 0.000 0.976 65 Y HN 0.039 nan 8.280 nan 0.000 0.505 66 L N -1.396 119.753 121.223 -0.123 0.000 2.056 66 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 66 L C 2.659 179.515 176.870 -0.023 0.000 1.078 66 L CA 1.020 55.654 54.840 -0.343 0.000 0.749 66 L CB -0.882 40.422 42.059 -1.259 0.000 0.901 66 L HN 0.189 nan 8.230 nan 0.000 0.433 67 A N 0.182 123.037 122.820 0.057 0.000 1.940 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 67 A C 2.238 179.919 177.584 0.161 0.000 1.176 67 A CA 1.953 54.134 52.037 0.239 0.000 0.631 67 A CB -0.962 18.197 19.000 0.265 0.000 0.814 67 A HN 0.357 nan 8.150 nan 0.000 0.446 68 V N -3.644 116.339 119.914 0.115 0.000 3.305 68 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 68 V C 1.426 177.595 176.094 0.125 0.000 1.157 68 V CA 1.423 63.804 62.300 0.135 0.000 1.157 68 V CB -0.632 31.291 31.823 0.167 0.000 0.772 68 V HN 1.527 nan 8.190 nan 0.000 0.498 69 G N -0.153 108.718 108.800 0.120 0.000 2.205 69 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.180 69 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.180 69 G C -0.201 174.758 174.900 0.098 0.000 1.004 69 G CA -0.122 45.051 45.100 0.121 0.000 0.670 69 G HN 0.363 nan 8.290 nan 0.000 0.496 70 I N 2.123 122.733 120.570 0.067 0.000 2.741 70 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 70 I C 0.074 176.211 176.117 0.033 0.000 1.192 70 I CA -0.245 61.081 61.300 0.044 0.000 1.426 70 I CB 0.715 38.727 38.000 0.021 0.000 1.367 70 I HN 0.173 nan 8.210 nan 0.000 0.563 71 D N 9.666 130.082 120.400 0.028 0.000 2.349 71 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 71 D C -1.806 174.485 176.300 -0.014 0.000 1.071 71 D CA -2.166 51.849 54.000 0.025 0.000 0.832 71 D CB 2.072 42.880 40.800 0.014 0.000 1.086 71 D HN 0.169 nan 8.370 nan 0.000 0.504 72 P HA -0.093 nan 4.420 nan 0.000 0.226 72 P C 1.066 178.346 177.300 -0.034 0.000 1.146 72 P CA 1.014 64.098 63.100 -0.027 0.000 0.773 72 P CB -0.045 31.656 31.700 0.002 0.000 0.772 73 T N -5.168 109.374 114.554 -0.020 0.000 3.081 73 T HA 0.061 4.411 4.350 -0.000 0.000 0.255 73 T C 1.548 176.206 174.700 -0.070 0.000 1.113 73 T CA 0.440 62.523 62.100 -0.028 0.000 1.082 73 T CB -0.275 68.596 68.868 0.005 0.000 0.939 73 T HN -0.004 nan 8.240 nan 0.000 0.506 74 Q N 0.581 120.314 119.800 -0.112 0.000 2.378 74 Q HA 0.570 4.910 4.340 -0.000 0.000 0.229 74 Q C 0.641 176.531 176.000 -0.182 0.000 0.882 74 Q CA 0.411 56.110 55.803 -0.174 0.000 0.936 74 Q CB 1.144 29.686 28.738 -0.327 0.000 1.092 74 Q HN 0.681 nan 8.270 nan 0.000 0.535 75 A N 0.097 122.816 122.820 -0.168 0.000 2.556 75 A HA 0.686 5.006 4.320 -0.000 0.000 0.294 75 A C -0.949 176.479 177.584 -0.259 0.000 1.091 75 A CA -0.457 51.429 52.037 -0.252 0.000 0.704 75 A CB 1.540 20.500 19.000 -0.067 0.000 1.300 75 A HN -0.076 nan 8.150 nan 0.000 0.406 76 T N 1.728 116.034 114.554 -0.413 0.000 2.770 76 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 76 T C -0.792 173.833 174.700 -0.125 0.000 0.997 76 T CA -0.006 61.929 62.100 -0.276 0.000 0.949 76 T CB 0.337 68.965 68.868 -0.399 0.000 0.941 76 T HN 0.576 nan 8.240 nan 0.000 0.457 77 L N 6.724 127.906 121.223 -0.069 0.000 2.296 77 L HA 0.843 5.183 4.340 -0.000 0.000 0.286 77 L C -0.991 175.908 176.870 0.048 0.000 1.023 77 L CA -0.543 54.224 54.840 -0.122 0.000 0.812 77 L CB 0.067 41.975 42.059 -0.252 0.000 1.223 77 L HN 0.664 nan 8.230 nan 0.000 0.421 78 F N 3.082 122.903 119.950 -0.215 0.000 2.741 78 F HA 0.670 5.197 4.527 0.000 0.000 0.313 78 F C -1.441 174.295 175.800 -0.107 0.000 1.153 78 F CA -1.300 56.625 58.000 -0.124 0.000 0.931 78 F CB 0.963 39.926 39.000 -0.061 0.000 1.335 78 F HN 0.198 nan 8.300 nan 0.000 0.460 79 I N 2.506 123.021 120.570 -0.092 0.000 2.331 79 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 79 I C 1.209 177.247 176.117 -0.132 0.000 0.998 79 I CA -0.337 60.862 61.300 -0.168 0.000 1.267 79 I CB 1.725 39.691 38.000 -0.057 0.000 1.386 79 I HN 0.891 nan 8.210 nan 0.000 0.476 80 Q N 3.759 123.388 119.800 -0.285 0.000 2.062 80 Q HA -0.270 4.070 4.340 -0.000 0.000 0.209 80 Q C 2.076 177.992 176.000 -0.140 0.000 0.996 80 Q CA 2.820 58.450 55.803 -0.289 0.000 0.859 80 Q CB 0.060 28.649 28.738 -0.248 0.000 0.920 80 Q HN 0.883 nan 8.270 nan 0.000 0.415 81 S N -0.429 115.221 115.700 -0.082 0.000 2.465 81 S HA -0.158 4.312 4.470 -0.000 0.000 0.241 81 S C 1.256 175.862 174.600 0.010 0.000 1.000 81 S CA 1.342 59.521 58.200 -0.035 0.000 0.964 81 S CB -0.216 62.961 63.200 -0.037 0.000 0.763 81 S HN 0.441 nan 8.310 nan 0.000 0.512 82 E N 0.348 120.573 120.200 0.042 0.000 2.502 82 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 82 E C -0.669 175.989 176.600 0.096 0.000 1.062 82 E CA 0.125 56.567 56.400 0.070 0.000 0.867 82 E CB 0.382 30.135 29.700 0.088 0.000 0.888 82 E HN 0.353 nan 8.360 nan 0.000 0.510 83 V N 1.966 121.954 119.914 0.124 0.000 2.327 83 V HA 0.112 4.232 4.120 -0.000 0.000 0.272 83 V C -2.000 174.203 176.094 0.181 0.000 1.019 83 V CA -1.195 61.206 62.300 0.168 0.000 0.814 83 V CB 1.478 33.475 31.823 0.291 0.000 1.040 83 V HN -0.058 nan 8.190 nan 0.000 0.440 84 P HA -0.180 nan 4.420 nan 0.000 0.218 84 P C 1.681 179.028 177.300 0.079 0.000 1.146 84 P CA 1.585 64.726 63.100 0.069 0.000 0.813 84 P CB 0.351 32.068 31.700 0.029 0.000 0.778 85 A N -0.734 122.135 122.820 0.081 0.000 1.948 85 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 85 A C 1.864 179.439 177.584 -0.015 0.000 1.177 85 A CA 1.872 53.906 52.037 -0.005 0.000 0.636 85 A CB -1.668 17.272 19.000 -0.100 0.000 0.815 85 A HN 0.240 nan 8.150 nan 0.000 0.449 86 H N -0.286 118.772 119.070 -0.020 0.000 2.353 86 H HA 0.050 4.606 4.556 0.000 0.000 0.300 86 H C 2.452 177.753 175.328 -0.046 0.000 1.090 86 H CA 1.602 57.630 56.048 -0.034 0.000 1.327 86 H CB -0.357 29.420 29.762 0.025 0.000 1.383 86 H HN 0.518 nan 8.280 nan 0.000 0.508 87 A N 0.719 123.597 122.820 0.096 0.000 1.902 87 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 87 A C 2.187 179.810 177.584 0.066 0.000 1.181 87 A CA 1.679 53.747 52.037 0.051 0.000 0.623 87 A CB -0.462 18.556 19.000 0.031 0.000 0.818 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 Q N -0.548 119.279 119.800 0.045 0.000 2.020 88 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 88 Q C 2.474 178.514 176.000 0.067 0.000 0.982 88 Q CA 1.532 57.370 55.803 0.059 0.000 0.838 88 Q CB -0.436 28.309 28.738 0.012 0.000 0.899 88 Q HN 0.662 nan 8.270 nan 0.000 0.423 89 A N 1.217 124.024 122.820 -0.022 0.000 1.908 89 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 89 A C 2.330 179.882 177.584 -0.053 0.000 1.181 89 A CA 1.722 53.717 52.037 -0.071 0.000 0.627 89 A CB -0.924 17.965 19.000 -0.186 0.000 0.818 89 A HN 0.421 nan 8.150 nan 0.000 0.445 90 A N -0.953 121.848 122.820 -0.031 0.000 1.908 90 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 90 A C 1.418 179.004 177.584 0.004 0.000 1.181 90 A CA 0.855 52.873 52.037 -0.032 0.000 0.627 90 A CB -0.758 18.232 19.000 -0.017 0.000 0.818 90 A HN 0.792 nan 8.150 nan 0.000 0.445 94 Q N 0.091 119.713 119.800 -0.297 0.000 2.226 94 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 94 Q C 2.006 177.756 176.000 -0.417 0.000 0.975 94 Q CA 1.921 57.516 55.803 -0.346 0.000 0.866 94 Q CB -0.032 28.442 28.738 -0.441 0.000 0.915 94 Q HN 0.614 nan 8.270 nan 0.000 0.440 95 C N -0.085 118.913 119.300 -0.503 0.000 2.481 95 C HA 0.005 4.465 4.460 -0.000 0.000 0.275 95 C C 2.231 177.095 174.990 -0.211 0.000 1.419 95 C CA 0.217 59.001 59.018 -0.390 0.000 1.773 95 C CB -0.778 26.724 27.740 -0.397 0.000 1.862 95 C HN 0.592 nan 8.230 nan 0.000 0.530 96 I N -3.075 117.385 120.570 -0.184 0.000 4.070 96 I HA 0.289 4.459 4.170 -0.000 0.000 0.328 96 I C 0.605 176.495 176.117 -0.377 0.000 1.298 96 I CA 0.198 61.389 61.300 -0.181 0.000 1.173 96 I CB -0.135 37.855 38.000 -0.018 0.000 1.051 96 I HN -0.030 nan 8.210 nan 0.000 0.409 97 V N 1.710 121.433 119.914 -0.318 0.000 2.686 97 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 97 V C -0.687 175.198 176.094 -0.348 0.000 1.057 97 V CA -0.242 61.849 62.300 -0.348 0.000 1.012 97 V CB 1.075 32.793 31.823 -0.175 0.000 1.006 97 V HN 0.234 nan 8.190 nan 0.000 0.477 98 Y N 5.155 125.437 120.300 -0.030 0.000 2.320 98 Y HA 0.377 4.927 4.550 -0.000 0.000 0.324 98 Y C 1.291 177.169 175.900 -0.038 0.000 1.190 98 Y CA -0.594 57.487 58.100 -0.030 0.000 1.215 98 Y CB 1.148 39.597 38.460 -0.017 0.000 1.221 98 Y HN 0.529 nan 8.280 nan 0.000 0.486 99 I N 1.649 122.299 120.570 0.133 0.000 2.194 99 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 99 I C 2.343 178.483 176.117 0.037 0.000 1.093 99 I CA 1.753 63.078 61.300 0.041 0.000 1.355 99 I CB -0.544 37.474 38.000 0.029 0.000 1.046 99 I HN 0.987 nan 8.210 nan 0.000 0.413 100 G N 0.270 109.114 108.800 0.073 0.000 2.442 100 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 100 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 100 G C 1.520 176.458 174.900 0.064 0.000 1.141 100 G CA 0.641 45.774 45.100 0.056 0.000 0.763 100 G HN 0.427 nan 8.290 nan 0.000 0.554 101 E N -0.044 120.215 120.200 0.099 0.000 2.077 101 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 101 E C 2.587 179.213 176.600 0.042 0.000 0.989 101 E CA 0.605 57.055 56.400 0.084 0.000 0.800 101 E CB -0.176 29.588 29.700 0.106 0.000 0.746 101 E HN 0.409 nan 8.360 nan 0.000 0.452 102 L N 0.783 122.004 121.223 -0.003 0.000 2.093 102 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 102 L C 2.225 179.017 176.870 -0.129 0.000 1.085 102 L CA 1.106 55.900 54.840 -0.077 0.000 0.755 102 L CB -0.402 41.562 42.059 -0.159 0.000 0.904 102 L HN 0.108 nan 8.230 nan 0.000 0.435 103 E N 0.349 120.497 120.200 -0.085 0.000 2.204 103 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 103 E C 1.002 177.709 176.600 0.179 0.000 0.990 103 E CA 0.365 56.784 56.400 0.033 0.000 0.821 103 E CB 0.038 29.779 29.700 0.069 0.000 0.750 103 E HN 0.529 nan 8.360 nan 0.000 0.477 107 Q N 0.722 120.470 119.800 -0.087 0.000 2.152 107 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 107 Q C 1.787 177.794 176.000 0.012 0.000 0.985 107 Q CA 1.997 57.753 55.803 -0.078 0.000 0.863 107 Q CB -0.526 28.134 28.738 -0.130 0.000 0.904 107 Q HN 0.690 nan 8.270 nan 0.000 0.422 108 F N 1.448 121.377 119.950 -0.033 0.000 2.163 108 F HA -0.105 4.422 4.527 0.000 0.000 0.297 108 F C 1.998 177.801 175.800 0.004 0.000 1.094 108 F CA 1.251 59.254 58.000 0.005 0.000 1.290 108 F CB 0.025 39.052 39.000 0.045 0.000 1.017 108 F HN -0.096 nan 8.300 nan 0.000 0.483 109 K N 0.389 120.689 120.400 -0.166 0.000 2.057 109 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 109 K C 1.979 178.439 176.600 -0.233 0.000 1.050 109 K CA 1.919 58.044 56.287 -0.269 0.000 0.935 109 K CB -0.219 32.238 32.500 -0.071 0.000 0.715 109 K HN 0.371 nan 8.250 nan 0.000 0.439 110 E N 0.529 120.642 120.200 -0.144 0.000 2.047 110 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 110 E C 1.733 178.263 176.600 -0.116 0.000 0.987 110 E CA 1.051 57.387 56.400 -0.108 0.000 0.799 110 E CB 0.069 29.725 29.700 -0.074 0.000 0.752 110 E HN 0.178 nan 8.360 nan 0.000 0.449 111 K N 0.491 120.817 120.400 -0.123 0.000 2.365 111 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 111 K C 2.097 178.622 176.600 -0.125 0.000 1.045 111 K CA 1.205 57.440 56.287 -0.087 0.000 0.962 111 K CB 0.118 32.597 32.500 -0.035 0.000 0.759 111 K HN 0.052 nan 8.250 nan 0.000 0.469 112 S N -0.200 115.337 115.700 -0.273 0.000 2.524 112 S HA 0.239 4.709 4.470 -0.000 0.000 0.215 112 S C 0.692 175.162 174.600 -0.216 0.000 0.986 112 S CA -0.436 57.582 58.200 -0.303 0.000 0.911 112 S CB 0.305 63.087 63.200 -0.698 0.000 0.805 112 S HN 0.159 nan 8.310 nan 0.000 0.501 113 A N 1.147 123.858 122.820 -0.182 0.000 2.565 113 A HA 0.473 4.793 4.320 -0.000 0.000 0.237 113 A C 1.556 179.096 177.584 -0.073 0.000 1.053 113 A CA 0.399 52.366 52.037 -0.118 0.000 0.755 113 A CB -1.216 17.730 19.000 -0.091 0.000 0.980 113 A HN 1.663 nan 8.150 nan 0.000 0.506 114 G N 1.343 110.110 108.800 -0.055 0.000 2.269 114 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.277 114 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.277 114 G C 0.327 175.212 174.900 -0.026 0.000 1.008 114 G CA 1.155 46.236 45.100 -0.032 0.000 0.774 114 G HN 0.910 nan 8.290 nan 0.000 0.511 115 K N -0.581 119.799 120.400 -0.034 0.000 2.087 115 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 115 K C 1.152 177.750 176.600 -0.003 0.000 0.988 115 K CA 0.016 56.292 56.287 -0.018 0.000 0.915 115 K CB 0.495 32.981 32.500 -0.023 0.000 1.043 115 K HN 0.268 nan 8.250 nan 0.000 0.457 116 E N 0.011 120.216 120.200 0.009 0.000 2.434 116 E HA 0.215 4.565 4.350 -0.000 0.000 0.207 116 E C -0.718 175.898 176.600 0.027 0.000 0.929 116 E CA -0.271 56.138 56.400 0.014 0.000 1.001 116 E CB 1.072 30.778 29.700 0.010 0.000 1.016 116 E HN 0.381 nan 8.360 nan 0.000 0.502 117 A N 1.014 123.856 122.820 0.036 0.000 2.550 117 A HA 0.506 4.826 4.320 -0.000 0.000 0.282 117 A C -1.041 176.583 177.584 0.066 0.000 1.071 117 A CA -0.751 51.317 52.037 0.051 0.000 0.838 117 A CB 0.896 19.921 19.000 0.042 0.000 1.361 117 A HN 0.012 nan 8.150 nan 0.000 0.408 118 V N 1.647 121.614 119.914 0.089 0.000 2.465 118 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 118 V C 1.099 177.276 176.094 0.140 0.000 1.045 118 V CA -0.334 62.038 62.300 0.120 0.000 0.938 118 V CB 1.565 33.489 31.823 0.169 0.000 0.986 118 V HN 0.943 nan 8.190 nan 0.000 0.467 119 S N 3.446 119.233 115.700 0.145 0.000 2.565 119 S HA 0.417 4.887 4.470 -0.000 0.000 0.276 119 S C 1.417 176.114 174.600 0.163 0.000 1.326 119 S CA 0.002 58.286 58.200 0.140 0.000 1.045 119 S CB 1.325 64.609 63.200 0.139 0.000 0.918 119 S HN 1.039 nan 8.310 nan 0.000 0.505 120 A N 4.597 127.496 122.820 0.132 0.000 2.024 120 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 120 A C 2.104 179.761 177.584 0.121 0.000 1.164 120 A CA 1.851 53.959 52.037 0.118 0.000 0.643 120 A CB -1.395 17.660 19.000 0.091 0.000 0.806 120 A HN 1.080 nan 8.150 nan 0.000 0.451 121 G N -0.522 108.358 108.800 0.133 0.000 2.448 121 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 121 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 121 G C 1.484 176.515 174.900 0.219 0.000 1.127 121 G CA 0.811 45.992 45.100 0.135 0.000 0.766 121 G HN 0.433 nan 8.290 nan 0.000 0.552 122 L N -0.469 120.912 121.223 0.263 0.000 2.017 122 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 122 L C 2.736 179.821 176.870 0.360 0.000 1.073 122 L CA 1.090 56.155 54.840 0.375 0.000 0.745 122 L CB -0.265 42.031 42.059 0.394 0.000 0.894 122 L HN 0.318 nan 8.230 nan 0.000 0.432 123 L N -0.207 121.101 121.223 0.142 0.000 2.093 123 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 123 L C 2.333 179.126 176.870 -0.128 0.000 1.085 123 L CA 2.134 56.774 54.840 -0.332 0.000 0.755 123 L CB -0.471 41.347 42.059 -0.402 0.000 0.904 123 L HN 0.333 nan 8.230 nan 0.000 0.435 124 T N -3.962 110.601 114.554 0.016 0.000 3.188 124 T HA -0.052 4.297 4.350 -0.000 0.000 0.250 124 T C 1.544 176.300 174.700 0.094 0.000 1.077 124 T CA 0.126 62.244 62.100 0.029 0.000 0.967 124 T CB -0.872 68.008 68.868 0.020 0.000 1.006 124 T HN 0.447 nan 8.240 nan 0.000 0.552 125 Y N 3.144 123.472 120.300 0.045 0.000 2.128 125 Y HA -0.051 4.499 4.550 -0.000 0.000 0.284 125 Y C -0.827 175.112 175.900 0.065 0.000 1.154 125 Y CA 1.421 59.593 58.100 0.119 0.000 1.149 125 Y CB -0.949 37.593 38.460 0.137 0.000 0.976 125 Y HN 0.266 nan 8.280 nan 0.000 0.505 126 P HA -0.150 nan 4.420 nan 0.000 0.215 126 P C -1.366 175.952 177.300 0.030 0.000 1.157 126 P CA 2.390 65.546 63.100 0.093 0.000 0.868 126 P CB -1.133 30.633 31.700 0.109 0.000 0.788 127 P HA -0.075 nan 4.420 nan 0.000 0.218 127 P C 0.914 178.170 177.300 -0.072 0.000 1.149 127 P CA 0.698 63.761 63.100 -0.061 0.000 0.817 127 P CB -0.298 31.351 31.700 -0.085 0.000 0.785 131 A N 0.889 123.552 122.820 -0.261 0.000 1.877 131 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 131 A C 1.585 178.911 177.584 -0.431 0.000 1.186 131 A CA 2.232 54.066 52.037 -0.338 0.000 0.620 131 A CB -0.689 18.170 19.000 -0.235 0.000 0.822 131 A HN 0.470 nan 8.150 nan 0.000 0.443 132 D N 0.094 120.316 120.400 -0.297 0.000 2.133 132 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 132 D C 1.851 177.581 176.300 -0.951 0.000 1.001 132 D CA 1.630 55.390 54.000 -0.401 0.000 0.844 132 D CB -0.364 40.373 40.800 -0.106 0.000 0.944 132 D HN 0.563 nan 8.370 nan 0.000 0.447 133 I N 0.285 120.441 120.570 -0.691 0.000 2.193 133 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 133 I C 2.447 178.328 176.117 -0.393 0.000 1.084 133 I CA 0.560 61.532 61.300 -0.546 0.000 1.365 133 I CB -0.134 37.720 38.000 -0.242 0.000 1.064 133 I HN -0.067 nan 8.210 nan 0.000 0.410 134 L N 0.221 121.159 121.223 -0.475 0.000 2.141 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 134 L C 2.496 179.107 176.870 -0.433 0.000 1.094 134 L CA 0.960 55.466 54.840 -0.557 0.000 0.763 134 L CB -0.517 40.873 42.059 -1.115 0.000 0.908 134 L HN 0.287 nan 8.230 nan 0.000 0.437 135 L N -1.111 119.780 121.223 -0.553 0.000 2.129 135 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 135 L C 1.628 178.006 176.870 -0.819 0.000 1.087 135 L CA 1.523 55.935 54.840 -0.713 0.000 0.757 135 L CB -0.356 41.059 42.059 -1.073 0.000 0.896 135 L HN 0.286 nan 8.230 nan 0.000 0.434 136 Y N -1.564 118.538 120.300 -0.330 0.000 2.493 136 Y HA 0.124 4.674 4.550 -0.000 0.000 0.275 136 Y C 0.975 176.785 175.900 -0.150 0.000 1.183 136 Y CA -0.360 57.547 58.100 -0.322 0.000 1.258 136 Y CB -0.251 37.927 38.460 -0.470 0.000 1.108 136 Y HN 0.179 nan 8.280 nan 0.000 0.521 137 N N 0.675 119.351 118.700 -0.040 0.000 2.735 137 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 137 N C -0.836 174.718 175.510 0.074 0.000 1.083 137 N CA 0.980 54.050 53.050 0.032 0.000 0.703 137 N CB -1.279 37.228 38.487 0.033 0.000 1.005 137 N HN 0.142 nan 8.380 nan 0.000 0.550 138 T N 0.180 114.777 114.554 0.070 0.000 2.902 138 T HA 0.010 4.360 4.350 -0.000 0.000 0.301 138 T C 1.047 175.801 174.700 0.091 0.000 1.012 138 T CA 0.105 62.271 62.100 0.109 0.000 1.151 138 T CB 0.698 69.635 68.868 0.114 0.000 0.946 138 T HN 0.153 nan 8.240 nan 0.000 0.542 139 D N 1.254 121.724 120.400 0.117 0.000 2.259 139 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 139 D C 0.491 176.846 176.300 0.093 0.000 0.961 139 D CA 0.732 54.798 54.000 0.110 0.000 0.878 139 D CB 0.520 41.411 40.800 0.152 0.000 1.009 139 D HN 0.311 nan 8.370 nan 0.000 0.490 140 I N 1.432 122.050 120.570 0.081 0.000 2.545 140 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 140 I C -0.524 175.620 176.117 0.046 0.000 1.040 140 I CA -0.716 60.606 61.300 0.037 0.000 1.068 140 I CB 2.466 40.432 38.000 -0.056 0.000 1.251 140 I HN -0.350 nan 8.210 nan 0.000 0.424 141 V N 7.264 127.221 119.914 0.071 0.000 2.340 141 V HA 0.286 4.406 4.120 -0.000 0.000 0.277 141 V C -2.368 173.802 176.094 0.127 0.000 1.017 141 V CA -1.466 60.908 62.300 0.123 0.000 0.820 141 V CB 1.642 33.551 31.823 0.144 0.000 1.028 141 V HN 0.527 nan 8.190 nan 0.000 0.436 142 P HA 0.389 nan 4.420 nan 0.000 0.282 142 P C -0.596 176.860 177.300 0.260 0.000 1.274 142 P CA 0.131 63.348 63.100 0.195 0.000 0.770 142 P CB 1.543 33.406 31.700 0.272 0.000 0.867 143 V N 0.688 120.691 119.914 0.149 0.000 3.226 143 V HA 0.898 5.018 4.120 -0.000 0.000 0.304 143 V C 0.130 176.248 176.094 0.040 0.000 1.336 143 V CA -1.100 61.268 62.300 0.114 0.000 1.066 143 V CB 1.317 33.214 31.823 0.123 0.000 1.087 143 V HN 0.559 nan 8.190 nan 0.000 0.451 144 G N -0.487 108.322 108.800 0.014 0.000 2.562 144 G HA2 0.436 4.396 3.960 -0.000 0.000 0.275 144 G HA3 0.436 4.396 3.960 -0.000 0.000 0.275 144 G C 0.371 175.277 174.900 0.010 0.000 1.196 144 G CA 0.445 45.542 45.100 -0.006 0.000 0.908 144 G HN 1.164 nan 8.290 nan 0.000 0.524 145 E N 0.061 120.263 120.200 0.003 0.000 2.171 145 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 145 E C 2.042 178.638 176.600 -0.006 0.000 0.997 145 E CA 2.046 58.447 56.400 0.003 0.000 0.810 145 E CB -0.038 29.663 29.700 0.001 0.000 0.738 145 E HN 0.632 nan 8.360 nan 0.000 0.467 146 D N -0.690 119.702 120.400 -0.013 0.000 2.309 146 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 146 D C 1.041 177.315 176.300 -0.044 0.000 0.968 146 D CA 0.598 54.578 54.000 -0.035 0.000 0.882 146 D CB -0.062 40.718 40.800 -0.032 0.000 0.918 146 D HN 0.246 nan 8.370 nan 0.000 0.503 147 Q N 0.395 120.199 119.800 0.008 0.000 2.319 147 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 147 Q C 1.815 177.844 176.000 0.050 0.000 0.896 147 Q CA 0.038 55.879 55.803 0.063 0.000 0.942 147 Q CB 0.411 29.226 28.738 0.128 0.000 1.083 147 Q HN 0.428 nan 8.270 nan 0.000 0.510 148 K N 1.132 121.538 120.400 0.011 0.000 2.032 148 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 148 K C 1.965 178.571 176.600 0.011 0.000 1.048 148 K CA 1.541 57.839 56.287 0.018 0.000 0.927 148 K CB 0.150 32.653 32.500 0.005 0.000 0.712 148 K HN 0.128 nan 8.250 nan 0.000 0.441 149 Q N -0.469 119.304 119.800 -0.045 0.000 2.084 149 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 149 Q C 1.804 177.814 176.000 0.016 0.000 0.978 149 Q CA 1.841 57.613 55.803 -0.052 0.000 0.844 149 Q CB -0.070 28.594 28.738 -0.123 0.000 0.898 149 Q HN 0.602 nan 8.270 nan 0.000 0.426 150 H N -0.493 118.593 119.070 0.026 0.000 2.387 150 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 150 H C 2.005 177.353 175.328 0.034 0.000 1.090 150 H CA 1.330 57.401 56.048 0.039 0.000 1.332 150 H CB 0.121 29.916 29.762 0.055 0.000 1.386 150 H HN 0.268 nan 8.280 nan 0.000 0.516 151 I N 0.535 121.204 120.570 0.164 0.000 2.439 151 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 151 I C 2.144 178.297 176.117 0.061 0.000 1.139 151 I CA 0.697 62.054 61.300 0.096 0.000 1.438 151 I CB -0.012 38.039 38.000 0.085 0.000 1.085 151 I HN 0.266 nan 8.210 nan 0.000 0.427 152 E N 0.623 120.859 120.200 0.059 0.000 2.077 152 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 152 E C 2.119 178.745 176.600 0.043 0.000 0.989 152 E CA 1.127 57.553 56.400 0.043 0.000 0.800 152 E CB -0.382 29.340 29.700 0.036 0.000 0.746 152 E HN 0.289 nan 8.360 nan 0.000 0.452 153 L N 1.078 122.338 121.223 0.060 0.000 2.046 153 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 153 L C 2.173 179.054 176.870 0.018 0.000 1.077 153 L CA 1.842 56.713 54.840 0.052 0.000 0.747 153 L CB -0.930 41.179 42.059 0.084 0.000 0.896 153 L HN 0.056 nan 8.230 nan 0.000 0.432 154 T N -0.551 114.010 114.554 0.011 0.000 2.720 154 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 154 T C 2.006 176.670 174.700 -0.060 0.000 1.037 154 T CA 1.701 63.771 62.100 -0.051 0.000 1.144 154 T CB -0.188 68.646 68.868 -0.057 0.000 0.864 154 T HN 0.349 nan 8.240 nan 0.000 0.444 155 R N 0.838 121.328 120.500 -0.017 0.000 2.081 155 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 155 R C 2.309 178.617 176.300 0.013 0.000 1.131 155 R CA 1.516 57.614 56.100 -0.002 0.000 0.960 155 R CB -0.273 30.039 30.300 0.019 0.000 0.856 155 R HN 0.321 nan 8.270 nan 0.000 0.436 156 D N 0.727 121.138 120.400 0.019 0.000 2.104 156 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 156 D C 1.970 178.287 176.300 0.029 0.000 0.994 156 D CA 1.149 55.167 54.000 0.031 0.000 0.830 156 D CB -0.192 40.628 40.800 0.033 0.000 0.959 156 D HN 0.171 nan 8.370 nan 0.000 0.452 157 L N 0.527 121.750 121.223 0.000 0.000 2.046 157 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 157 L C 2.541 179.458 176.870 0.077 0.000 1.077 157 L CA 1.139 55.981 54.840 0.004 0.000 0.747 157 L CB -0.475 41.549 42.059 -0.058 0.000 0.896 157 L HN -0.021 nan 8.230 nan 0.000 0.432 158 A N 0.039 122.867 122.820 0.013 0.000 1.902 158 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 158 A C 2.171 179.922 177.584 0.278 0.000 1.181 158 A CA 1.650 53.758 52.037 0.119 0.000 0.623 158 A CB -0.403 18.576 19.000 -0.035 0.000 0.818 158 A HN 0.436 nan 8.150 nan 0.000 0.443 159 E N -0.826 119.467 120.200 0.155 0.000 2.047 159 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 159 E C 2.300 178.981 176.600 0.135 0.000 0.987 159 E CA 1.214 57.694 56.400 0.134 0.000 0.799 159 E CB -0.167 29.581 29.700 0.081 0.000 0.752 159 E HN 0.615 nan 8.360 nan 0.000 0.449 160 R N 0.274 120.848 120.500 0.123 0.000 2.080 160 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 160 R C 2.201 178.575 176.300 0.124 0.000 1.137 160 R CA 1.537 57.687 56.100 0.082 0.000 0.943 160 R CB -0.414 29.911 30.300 0.042 0.000 0.846 160 R HN 0.170 nan 8.270 nan 0.000 0.431 161 F N 1.808 121.836 119.950 0.131 0.000 2.095 161 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 161 F C 1.869 177.757 175.800 0.147 0.000 1.104 161 F CA 1.884 60.030 58.000 0.243 0.000 1.232 161 F CB -0.252 38.996 39.000 0.414 0.000 0.987 161 F HN 0.135 nan 8.300 nan 0.000 0.475 162 N N 0.580 119.519 118.700 0.398 0.000 2.166 162 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 162 N C 1.805 177.338 175.510 0.038 0.000 1.019 162 N CA 1.316 54.500 53.050 0.223 0.000 0.856 162 N CB -0.436 38.169 38.487 0.197 0.000 0.993 162 N HN 0.375 nan 8.380 nan 0.000 0.426 163 K N 0.734 121.133 120.400 -0.002 0.000 2.062 163 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 163 K C 1.957 178.442 176.600 -0.191 0.000 1.051 163 K CA 0.943 57.188 56.287 -0.071 0.000 0.941 163 K CB 0.149 32.618 32.500 -0.052 0.000 0.719 163 K HN -0.017 nan 8.250 nan 0.000 0.440 164 R N -1.129 119.160 120.500 -0.352 0.000 2.090 164 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 164 R C 1.180 176.981 176.300 -0.831 0.000 1.110 164 R CA 1.561 57.234 56.100 -0.712 0.000 0.973 164 R CB 0.065 29.682 30.300 -1.139 0.000 0.869 164 R HN 0.312 nan 8.270 nan 0.000 0.440 165 Y N -1.582 118.508 120.300 -0.351 0.000 2.500 165 Y HA 0.437 4.987 4.550 -0.000 0.000 0.246 165 Y C 0.501 176.273 175.900 -0.214 0.000 1.146 165 Y CA -0.060 57.816 58.100 -0.373 0.000 1.230 165 Y CB 1.574 39.595 38.460 -0.732 0.000 1.214 165 Y HN 0.095 nan 8.280 nan 0.000 0.526 166 G N 1.331 110.108 108.800 -0.038 0.000 2.697 166 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.684 166 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.684 166 G C -1.105 173.817 174.900 0.037 0.000 1.274 166 G CA -1.097 44.002 45.100 -0.002 0.000 0.806 166 G HN 0.102 nan 8.290 nan 0.000 0.644 167 E N 0.339 120.554 120.200 0.024 0.000 2.406 167 E HA 0.238 4.588 4.350 -0.000 0.000 0.258 167 E C 0.636 177.233 176.600 -0.006 0.000 1.043 167 E CA -0.064 56.356 56.400 0.033 0.000 0.929 167 E CB 0.569 30.286 29.700 0.028 0.000 0.969 167 E HN 0.563 nan 8.360 nan 0.000 0.462 168 L N 6.070 127.258 121.223 -0.058 0.000 2.713 168 L HA 0.319 4.659 4.340 -0.000 0.000 0.223 168 L C -0.436 176.310 176.870 -0.207 0.000 1.040 168 L CA 0.603 55.307 54.840 -0.226 0.000 0.894 168 L CB 0.313 42.080 42.059 -0.488 0.000 1.361 168 L HN 0.404 nan 8.230 nan 0.000 0.490 169 F N 0.878 120.817 119.950 -0.019 0.000 2.385 169 F HA 0.398 4.925 4.527 0.000 0.000 0.336 169 F C 0.836 176.621 175.800 -0.025 0.000 1.100 169 F CA -0.844 57.115 58.000 -0.068 0.000 1.116 169 F CB 1.054 39.988 39.000 -0.109 0.000 1.166 169 F HN -0.243 nan 8.300 nan 0.000 0.511 170 T N 4.199 118.870 114.554 0.195 0.000 2.907 170 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 170 T C 0.174 174.929 174.700 0.091 0.000 1.017 170 T CA -0.401 61.767 62.100 0.113 0.000 1.118 170 T CB 0.480 69.397 68.868 0.083 0.000 0.948 170 T HN 0.159 nan 8.240 nan 0.000 0.531 171 I N 6.423 127.038 120.570 0.075 0.000 2.308 171 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 171 I C -1.591 174.549 176.117 0.038 0.000 1.078 171 I CA -3.129 58.201 61.300 0.050 0.000 1.292 171 I CB -0.022 38.012 38.000 0.056 0.000 1.423 171 I HN 0.387 nan 8.210 nan 0.000 0.493 172 P HA 0.243 nan 4.420 nan 0.000 0.274 172 P C -0.586 176.736 177.300 0.038 0.000 1.237 172 P CA -0.306 62.811 63.100 0.028 0.000 0.793 172 P CB 1.600 33.303 31.700 0.005 0.000 0.977 173 E N 0.435 120.665 120.200 0.050 0.000 2.272 173 E HA 0.559 4.909 4.350 -0.000 0.000 0.269 173 E C -0.887 175.746 176.600 0.055 0.000 0.877 173 E CA -1.083 55.348 56.400 0.050 0.000 0.755 173 E CB 1.826 31.558 29.700 0.054 0.000 1.192 173 E HN 0.527 nan 8.360 nan 0.000 0.422 174 A N 3.951 126.804 122.820 0.055 0.000 2.406 174 A HA 0.338 4.658 4.320 -0.000 0.000 0.243 174 A C -0.122 177.493 177.584 0.052 0.000 1.082 174 A CA -0.118 51.955 52.037 0.061 0.000 0.786 174 A CB 0.482 19.517 19.000 0.058 0.000 1.029 174 A HN 0.664 nan 8.150 nan 0.000 0.495 175 R N 1.667 122.199 120.500 0.054 0.000 2.468 175 R HA 0.564 4.904 4.340 -0.000 0.000 0.302 175 R C -1.819 174.506 176.300 0.042 0.000 1.041 175 R CA -0.279 55.846 56.100 0.042 0.000 0.899 175 R CB 0.584 30.901 30.300 0.029 0.000 1.167 175 R HN 0.703 nan 8.270 nan 0.000 0.483 176 I N 5.764 126.353 120.570 0.031 0.000 2.433 176 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 176 I C -1.959 174.163 176.117 0.009 0.000 1.001 176 I CA -2.612 58.700 61.300 0.020 0.000 1.119 176 I CB 2.119 40.131 38.000 0.021 0.000 1.289 176 I HN 0.434 nan 8.210 nan 0.000 0.438 177 P HA 0.080 nan 4.420 nan 0.000 0.267 177 P C 0.205 177.501 177.300 -0.007 0.000 1.200 177 P CA -0.336 62.757 63.100 -0.012 0.000 0.772 177 P CB 0.669 32.350 31.700 -0.031 0.000 0.855 178 K N 0.593 120.987 120.400 -0.009 0.000 2.062 178 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 178 K C 0.473 177.059 176.600 -0.023 0.000 1.051 178 K CA 1.080 57.358 56.287 -0.014 0.000 0.941 178 K CB -0.132 32.357 32.500 -0.018 0.000 0.719 178 K HN 0.257 nan 8.250 nan 0.000 0.440 179 V N 0.143 120.042 119.914 -0.024 0.000 2.495 179 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 179 V C 0.751 176.843 176.094 -0.002 0.000 1.031 179 V CA -0.154 62.132 62.300 -0.022 0.000 0.871 179 V CB 1.181 32.985 31.823 -0.031 0.000 0.988 179 V HN 0.663 nan 8.190 nan 0.000 0.432 180 G N 3.839 112.650 108.800 0.018 0.000 2.137 180 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 180 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 180 G C 0.849 175.747 174.900 -0.003 0.000 1.002 180 G CA 0.456 45.567 45.100 0.017 0.000 0.702 180 G HN 1.366 nan 8.290 nan 0.000 0.515 181 A N -0.561 122.260 122.820 0.002 0.000 2.119 181 A HA 0.420 4.740 4.320 -0.000 0.000 0.217 181 A C 1.545 179.128 177.584 -0.002 0.000 1.153 181 A CA 1.853 53.887 52.037 -0.005 0.000 0.692 181 A CB 0.077 19.078 19.000 0.003 0.000 0.799 181 A HN 0.791 nan 8.150 nan 0.000 0.458 182 R N 0.373 120.879 120.500 0.010 0.000 2.984 182 R HA 0.330 4.670 4.340 -0.000 0.000 0.252 182 R C -0.980 175.331 176.300 0.018 0.000 1.842 182 R CA -0.539 55.566 56.100 0.009 0.000 1.389 182 R CB 0.145 30.452 30.300 0.011 0.000 1.454 182 R HN 0.152 nan 8.270 nan 0.000 0.578 186 L N 3.510 124.719 121.223 -0.022 0.000 2.313 186 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 186 L C 1.935 178.780 176.870 -0.041 0.000 1.119 186 L CA 0.619 55.437 54.840 -0.037 0.000 0.809 186 L CB -0.278 41.749 42.059 -0.053 0.000 0.933 186 L HN 0.613 nan 8.230 nan 0.000 0.449 187 V N -1.317 118.573 119.914 -0.041 0.000 2.599 187 V HA -0.033 4.087 4.120 -0.000 0.000 0.245 187 V C 0.282 176.359 176.094 -0.028 0.000 1.046 187 V CA 1.082 63.359 62.300 -0.039 0.000 1.065 187 V CB 0.039 31.835 31.823 -0.045 0.000 0.703 187 V HN 0.318 nan 8.190 nan 0.000 0.464 188 D N -0.451 119.935 120.400 -0.022 0.000 2.336 188 D HA 0.223 4.863 4.640 -0.000 0.000 0.248 188 D C -2.313 173.976 176.300 -0.019 0.000 1.326 188 D CA -1.800 52.188 54.000 -0.020 0.000 0.973 188 D CB 1.914 42.705 40.800 -0.015 0.000 1.255 188 D HN 0.099 nan 8.370 nan 0.000 0.558 189 P HA -0.015 nan 4.420 nan 0.000 0.242 189 P C 0.955 178.238 177.300 -0.028 0.000 1.197 189 P CA 0.549 63.631 63.100 -0.029 0.000 0.765 189 P CB -0.138 31.536 31.700 -0.045 0.000 0.936 190 T N -4.324 110.216 114.554 -0.024 0.000 3.107 190 T HA 0.179 4.529 4.350 -0.000 0.000 0.249 190 T C 0.684 175.376 174.700 -0.014 0.000 1.096 190 T CA -0.007 62.080 62.100 -0.021 0.000 1.012 190 T CB -0.060 68.796 68.868 -0.020 0.000 0.977 190 T HN 0.048 nan 8.240 nan 0.000 0.527 191 K N 1.214 121.607 120.400 -0.011 0.000 2.203 191 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 191 K C -0.175 176.425 176.600 -0.001 0.000 0.944 191 K CA -0.904 55.379 56.287 -0.006 0.000 0.829 191 K CB 2.416 34.914 32.500 -0.003 0.000 1.125 191 K HN 0.073 nan 8.250 nan 0.000 0.430 195 K N 1.557 121.859 120.400 -0.164 0.000 2.281 195 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 195 K C 1.299 177.736 176.600 -0.271 0.000 1.046 195 K CA 1.574 57.669 56.287 -0.320 0.000 0.938 195 K CB -0.140 32.236 32.500 -0.205 0.000 0.737 195 K HN 0.676 nan 8.250 nan 0.000 0.458 196 S N -0.124 115.513 115.700 -0.105 0.000 2.602 196 S HA 0.055 4.524 4.470 -0.000 0.000 0.240 196 S C 0.002 174.633 174.600 0.052 0.000 0.992 196 S CA -0.689 57.493 58.200 -0.030 0.000 0.971 196 S CB 0.168 63.362 63.200 -0.010 0.000 0.855 196 S HN 0.053 nan 8.310 nan 0.000 0.481 197 D N 3.141 123.613 120.400 0.120 0.000 2.458 197 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 197 D C -1.609 174.802 176.300 0.186 0.000 1.146 197 D CA -1.134 52.967 54.000 0.168 0.000 0.877 197 D CB 1.439 42.383 40.800 0.239 0.000 1.176 197 D HN 0.074 nan 8.370 nan 0.000 0.461 198 P HA -0.036 nan 4.420 nan 0.000 0.226 198 P C 0.042 177.377 177.300 0.060 0.000 1.153 198 P CA 0.435 63.583 63.100 0.081 0.000 0.777 198 P CB 0.231 31.959 31.700 0.046 0.000 0.794 199 N N 0.357 119.077 118.700 0.033 0.000 2.462 199 N HA 0.100 4.840 4.740 -0.000 0.000 0.242 199 N C -1.752 173.646 175.510 -0.187 0.000 1.010 199 N CA -2.406 50.615 53.050 -0.049 0.000 0.939 199 N CB 0.873 39.331 38.487 -0.049 0.000 1.127 199 N HN -0.076 nan 8.380 nan 0.000 0.509 200 P HA -0.091 nan 4.420 nan 0.000 0.225 200 P C 0.491 177.376 177.300 -0.692 0.000 1.148 200 P CA 1.019 63.754 63.100 -0.608 0.000 0.779 200 P CB 0.403 31.957 31.700 -0.243 0.000 0.780 201 K N -0.451 119.724 120.400 -0.375 0.000 2.459 201 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 201 K C 1.916 178.358 176.600 -0.263 0.000 1.030 201 K CA 0.681 56.802 56.287 -0.276 0.000 1.026 201 K CB -0.256 32.151 32.500 -0.156 0.000 0.809 201 K HN 0.077 nan 8.250 nan 0.000 0.504 202 A N 1.429 124.068 122.820 -0.301 0.000 1.969 202 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 202 A C 0.846 178.376 177.584 -0.091 0.000 1.169 202 A CA 0.925 52.875 52.037 -0.145 0.000 0.635 202 A CB -0.334 18.649 19.000 -0.028 0.000 0.810 202 A HN 0.352 nan 8.150 nan 0.000 0.445 203 Y N -3.206 117.073 120.300 -0.034 0.000 2.598 203 Y HA 0.777 5.327 4.550 -0.000 0.000 0.340 203 Y C -0.756 175.114 175.900 -0.050 0.000 1.038 203 Y CA -2.464 55.611 58.100 -0.041 0.000 1.100 203 Y CB 0.742 39.179 38.460 -0.040 0.000 1.281 203 Y HN -0.082 nan 8.280 nan 0.000 0.488 204 I N 2.585 123.249 120.570 0.157 0.000 2.362 204 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 204 I C 0.175 176.365 176.117 0.121 0.000 0.994 204 I CA -0.680 60.671 61.300 0.085 0.000 1.158 204 I CB 1.933 39.924 38.000 -0.015 0.000 1.315 204 I HN 0.912 nan 8.210 nan 0.000 0.451 205 T N 4.203 118.839 114.554 0.136 0.000 2.882 205 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 205 T C 1.162 175.815 174.700 -0.079 0.000 1.014 205 T CA -0.588 61.523 62.100 0.018 0.000 1.049 205 T CB 0.931 69.810 68.868 0.018 0.000 1.001 205 T HN 0.481 nan 8.240 nan 0.000 0.525 206 L N 1.305 122.440 121.223 -0.146 0.000 2.456 206 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 206 L C 1.784 178.518 176.870 -0.226 0.000 1.148 206 L CA 0.780 55.496 54.840 -0.207 0.000 0.825 206 L CB -0.484 41.432 42.059 -0.239 0.000 0.937 206 L HN 0.656 nan 8.230 nan 0.000 0.450 207 L N -1.220 119.881 121.223 -0.204 0.000 2.667 207 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 207 L C -0.186 176.634 176.870 -0.082 0.000 1.138 207 L CA -0.372 54.353 54.840 -0.191 0.000 0.921 207 L CB -0.041 41.878 42.059 -0.233 0.000 1.180 207 L HN 0.044 nan 8.230 nan 0.000 0.487 208 D N 1.674 122.033 120.400 -0.068 0.000 2.424 208 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 208 D C 0.048 176.325 176.300 -0.038 0.000 1.134 208 D CA 0.084 54.061 54.000 -0.038 0.000 0.881 208 D CB 0.978 41.755 40.800 -0.038 0.000 1.191 208 D HN 0.168 nan 8.370 nan 0.000 0.445 209 D N 0.152 120.539 120.400 -0.022 0.000 2.411 209 D HA 0.286 4.926 4.640 -0.000 0.000 0.251 209 D C 0.909 177.189 176.300 -0.032 0.000 1.201 209 D CA -0.652 53.337 54.000 -0.018 0.000 0.996 209 D CB 0.509 41.306 40.800 -0.004 0.000 1.101 209 D HN 0.199 nan 8.370 nan 0.000 0.504 210 A N 0.383 123.185 122.820 -0.030 0.000 1.883 210 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 210 A C 2.015 179.575 177.584 -0.040 0.000 1.186 210 A CA 2.233 54.246 52.037 -0.039 0.000 0.624 210 A CB -0.915 18.065 19.000 -0.033 0.000 0.822 210 A HN 0.707 nan 8.150 nan 0.000 0.444 211 K N -1.080 119.302 120.400 -0.030 0.000 2.057 211 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 211 K C 2.017 178.595 176.600 -0.036 0.000 1.049 211 K CA 1.836 58.105 56.287 -0.030 0.000 0.931 211 K CB -0.311 32.176 32.500 -0.022 0.000 0.714 211 K HN 0.464 nan 8.250 nan 0.000 0.440 212 T N 1.464 115.997 114.554 -0.036 0.000 2.708 212 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 212 T C 1.804 176.470 174.700 -0.057 0.000 1.037 212 T CA 1.513 63.587 62.100 -0.043 0.000 1.146 212 T CB -0.158 68.688 68.868 -0.036 0.000 0.865 212 T HN 0.190 nan 8.240 nan 0.000 0.435 213 I N 0.909 121.443 120.570 -0.061 0.000 2.208 213 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 213 I C 2.643 178.714 176.117 -0.078 0.000 1.097 213 I CA 1.442 62.697 61.300 -0.075 0.000 1.363 213 I CB -0.403 37.546 38.000 -0.084 0.000 1.051 213 I HN 0.314 nan 8.210 nan 0.000 0.413 214 E N 0.917 121.077 120.200 -0.068 0.000 2.051 214 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 214 E C 2.208 178.774 176.600 -0.057 0.000 0.991 214 E CA 1.269 57.630 56.400 -0.064 0.000 0.799 214 E CB -0.003 29.667 29.700 -0.050 0.000 0.748 214 E HN 0.390 nan 8.360 nan 0.000 0.449 215 K N 0.804 121.173 120.400 -0.052 0.000 2.032 215 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 215 K C 2.100 178.665 176.600 -0.059 0.000 1.048 215 K CA 1.460 57.718 56.287 -0.049 0.000 0.927 215 K CB -0.048 32.423 32.500 -0.047 0.000 0.712 215 K HN -0.001 nan 8.250 nan 0.000 0.441 216 K N 0.325 120.681 120.400 -0.072 0.000 2.057 216 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 216 K C 2.079 178.633 176.600 -0.077 0.000 1.050 216 K CA 0.984 57.220 56.287 -0.084 0.000 0.935 216 K CB -0.043 32.396 32.500 -0.102 0.000 0.715 216 K HN 0.074 nan 8.250 nan 0.000 0.439 217 I N 1.541 122.063 120.570 -0.080 0.000 2.252 217 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 217 I C 1.973 178.053 176.117 -0.062 0.000 1.102 217 I CA 1.432 62.681 61.300 -0.086 0.000 1.385 217 I CB -0.639 37.289 38.000 -0.121 0.000 1.064 217 I HN 0.056 nan 8.210 nan 0.000 0.414 218 K N 0.979 121.349 120.400 -0.050 0.000 2.026 218 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 218 K C 2.146 178.738 176.600 -0.014 0.000 1.048 218 K CA 1.402 57.674 56.287 -0.024 0.000 0.929 218 K CB -0.263 32.226 32.500 -0.019 0.000 0.713 218 K HN 0.103 nan 8.250 nan 0.000 0.439 219 S N 0.648 116.331 115.700 -0.028 0.000 2.515 219 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 219 S C 0.512 175.095 174.600 -0.028 0.000 0.987 219 S CA 0.295 58.480 58.200 -0.026 0.000 0.936 219 S CB -0.229 62.947 63.200 -0.038 0.000 0.766 219 S HN 0.413 nan 8.310 nan 0.000 0.528 220 A N 2.133 124.932 122.820 -0.035 0.000 2.573 220 A HA 0.221 4.541 4.320 -0.000 0.000 0.250 220 A C 0.462 178.027 177.584 -0.032 0.000 1.049 220 A CA -0.030 51.983 52.037 -0.039 0.000 0.767 220 A CB -0.166 18.808 19.000 -0.044 0.000 0.965 220 A HN 0.178 nan 8.150 nan 0.000 0.514 221 V N 4.222 124.115 119.914 -0.034 0.000 2.617 221 V HA 0.193 4.313 4.120 -0.000 0.000 0.304 221 V C 1.346 177.410 176.094 -0.049 0.000 1.040 221 V CA 1.121 63.404 62.300 -0.029 0.000 1.149 221 V CB 0.185 31.991 31.823 -0.027 0.000 0.914 221 V HN 1.236 nan 8.190 nan 0.000 0.487 222 T N 2.021 116.553 114.554 -0.037 0.000 1.654 222 T HA 0.632 4.982 4.350 -0.000 0.000 0.183 222 T C -0.472 174.220 174.700 -0.014 0.000 0.710 222 T CA 0.152 62.200 62.100 -0.088 0.000 1.182 222 T CB 0.968 69.722 68.868 -0.191 0.000 3.311 222 T HN 0.725 nan 8.240 nan 0.000 0.424 223 D N -0.390 120.067 120.400 0.095 0.000 2.768 223 D HA 0.403 5.043 4.640 -0.000 0.000 0.327 223 D C -0.895 175.515 176.300 0.183 0.000 1.302 223 D CA -0.376 53.690 54.000 0.110 0.000 0.897 223 D CB 0.512 41.353 40.800 0.069 0.000 1.420 223 D HN 0.523 nan 8.370 nan 0.000 0.494 224 S N -1.592 114.165 115.700 0.096 0.000 2.484 224 S HA 0.285 4.755 4.470 -0.000 0.000 0.242 224 S C 0.307 174.912 174.600 0.008 0.000 1.158 224 S CA -0.603 57.624 58.200 0.045 0.000 1.162 224 S CB 0.027 63.237 63.200 0.017 0.000 0.850 224 S HN 0.486 nan 8.310 nan 0.000 0.477 225 E N 1.324 121.547 120.200 0.038 0.000 2.290 225 E HA 0.208 4.558 4.350 -0.000 0.000 0.197 225 E C 1.337 177.861 176.600 -0.126 0.000 0.948 225 E CA 0.463 56.861 56.400 -0.003 0.000 0.895 225 E CB 0.068 29.808 29.700 0.066 0.000 0.865 225 E HN 0.746 nan 8.360 nan 0.000 0.486 226 G N 1.877 110.442 108.800 -0.392 0.000 2.179 226 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 226 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 226 G C 0.115 174.811 174.900 -0.340 0.000 1.010 226 G CA 0.988 45.612 45.100 -0.793 0.000 0.736 226 G HN 0.217 nan 8.290 nan 0.000 0.513 227 T N 0.508 115.052 114.554 -0.017 0.000 2.809 227 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 227 T C 0.519 175.303 174.700 0.139 0.000 0.992 227 T CA -0.476 61.661 62.100 0.061 0.000 0.957 227 T CB 1.510 70.389 68.868 0.019 0.000 0.942 227 T HN 0.267 nan 8.240 nan 0.000 0.439 228 I N 4.496 125.090 120.570 0.041 0.000 2.243 228 I HA 0.328 4.498 4.170 -0.000 0.000 0.297 228 I C 0.656 176.705 176.117 -0.114 0.000 1.161 228 I CA -0.125 61.077 61.300 -0.163 0.000 1.298 228 I CB -0.238 37.533 38.000 -0.381 0.000 1.475 228 I HN 0.335 nan 8.210 nan 0.000 0.561 229 R N 5.463 125.914 120.500 -0.082 0.000 2.651 229 R HA 0.306 4.646 4.340 -0.000 0.000 0.278 229 R C -1.666 174.631 176.300 -0.005 0.000 1.010 229 R CA -0.735 55.356 56.100 -0.016 0.000 0.896 229 R CB 1.811 32.114 30.300 0.004 0.000 1.211 229 R HN 0.274 nan 8.270 nan 0.000 0.456 230 Y N 2.848 123.117 120.300 -0.051 0.000 2.377 230 Y HA 0.208 4.758 4.550 0.000 0.000 0.330 230 Y C -0.604 175.280 175.900 -0.027 0.000 1.108 230 Y CA 0.939 59.016 58.100 -0.038 0.000 1.308 230 Y CB 0.816 39.262 38.460 -0.023 0.000 1.216 230 Y HN 0.644 nan 8.280 nan 0.000 0.518 231 D N 5.805 125.950 120.400 -0.426 0.000 2.491 231 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 231 D C 0.333 176.424 176.300 -0.348 0.000 1.334 231 D CA -0.300 53.571 54.000 -0.215 0.000 0.909 231 D CB 0.655 41.399 40.800 -0.093 0.000 1.513 231 D HN 0.716 nan 8.370 nan 0.000 0.514 232 K N 1.588 121.762 120.400 -0.377 0.000 2.059 232 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 232 K C 1.490 178.005 176.600 -0.141 0.000 1.050 232 K CA 1.442 57.570 56.287 -0.264 0.000 0.927 232 K CB 0.321 32.786 32.500 -0.058 0.000 0.714 232 K HN 0.265 nan 8.250 nan 0.000 0.447 233 E N -0.285 119.867 120.200 -0.080 0.000 2.015 233 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 233 E C 2.012 178.576 176.600 -0.060 0.000 0.991 233 E CA 1.385 57.753 56.400 -0.052 0.000 0.802 233 E CB -0.240 29.445 29.700 -0.025 0.000 0.759 233 E HN 0.464 nan 8.360 nan 0.000 0.447 234 A N 1.036 123.818 122.820 -0.064 0.000 1.930 234 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 234 A C 1.080 178.622 177.584 -0.070 0.000 1.176 234 A CA 0.923 52.928 52.037 -0.054 0.000 0.632 234 A CB 0.060 19.036 19.000 -0.039 0.000 0.819 234 A HN 0.018 nan 8.150 nan 0.000 0.445 235 K N -0.150 120.183 120.400 -0.113 0.000 2.800 235 K HA 0.228 4.548 4.320 -0.000 0.000 0.185 235 K C -2.362 174.124 176.600 -0.190 0.000 1.082 235 K CA -1.663 54.544 56.287 -0.134 0.000 0.978 235 K CB 1.489 33.904 32.500 -0.141 0.000 1.364 235 K HN 0.196 nan 8.250 nan 0.000 0.592 236 P HA -0.193 nan 4.420 nan 0.000 0.215 236 P C 1.420 178.637 177.300 -0.138 0.000 1.153 236 P CA 1.365 64.377 63.100 -0.147 0.000 0.853 236 P CB 0.278 31.924 31.700 -0.090 0.000 0.788 237 G N 0.661 109.389 108.800 -0.119 0.000 2.433 237 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.216 237 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.216 237 G C 1.583 176.403 174.900 -0.133 0.000 1.186 237 G CA 0.522 45.557 45.100 -0.109 0.000 0.779 237 G HN 0.134 nan 8.290 nan 0.000 0.543 238 I N 1.440 121.886 120.570 -0.206 0.000 2.394 238 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 238 I C 2.881 178.904 176.117 -0.157 0.000 1.136 238 I CA 1.068 62.222 61.300 -0.244 0.000 1.425 238 I CB -0.907 36.863 38.000 -0.383 0.000 1.079 238 I HN 0.109 nan 8.210 nan 0.000 0.425 239 S N 1.055 116.609 115.700 -0.243 0.000 2.368 239 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 239 S C 1.804 176.379 174.600 -0.041 0.000 1.030 239 S CA 1.675 59.656 58.200 -0.366 0.000 0.999 239 S CB -0.383 62.303 63.200 -0.857 0.000 0.844 239 S HN 0.461 nan 8.310 nan 0.000 0.459 240 N N 1.497 120.172 118.700 -0.042 0.000 2.120 240 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 240 N C 1.531 177.094 175.510 0.087 0.000 1.024 240 N CA 1.090 54.164 53.050 0.040 0.000 0.852 240 N CB -0.418 38.069 38.487 -0.000 0.000 1.003 240 N HN 0.336 nan 8.380 nan 0.000 0.424 241 L N -0.101 121.176 121.223 0.090 0.000 2.083 241 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 241 L C 2.227 179.272 176.870 0.292 0.000 1.083 241 L CA 0.694 55.631 54.840 0.161 0.000 0.752 241 L CB -0.421 41.770 42.059 0.219 0.000 0.899 241 L HN 0.243 nan 8.230 nan 0.000 0.433 242 L N -0.279 121.139 121.223 0.325 0.000 2.083 242 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 242 L C 2.378 179.410 176.870 0.271 0.000 1.083 242 L CA 0.977 56.027 54.840 0.350 0.000 0.752 242 L CB -0.505 41.727 42.059 0.288 0.000 0.899 242 L HN 0.357 nan 8.230 nan 0.000 0.433 243 N N 0.207 119.054 118.700 0.245 0.000 2.120 243 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 243 N C 1.863 177.457 175.510 0.141 0.000 1.024 243 N CA 1.339 54.493 53.050 0.174 0.000 0.852 243 N CB -0.207 38.381 38.487 0.169 0.000 1.003 243 N HN 0.304 nan 8.380 nan 0.000 0.424 244 I N -0.204 120.446 120.570 0.133 0.000 2.179 244 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 244 I C 2.163 178.356 176.117 0.128 0.000 1.088 244 I CA 1.064 62.418 61.300 0.090 0.000 1.357 244 I CB -0.337 37.684 38.000 0.036 0.000 1.051 244 I HN 0.147 nan 8.210 nan 0.000 0.409 245 Y N 0.597 120.905 120.300 0.012 0.000 2.097 245 Y HA -0.369 4.181 4.550 0.000 0.000 0.282 245 Y C 3.052 178.977 175.900 0.042 0.000 1.152 245 Y CA 1.684 59.782 58.100 -0.002 0.000 1.136 245 Y CB -0.001 38.455 38.460 -0.007 0.000 0.975 245 Y HN 0.142 nan 8.280 nan 0.000 0.498 246 S N -0.699 115.167 115.700 0.277 0.000 2.353 246 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 246 S C 2.087 176.764 174.600 0.129 0.000 1.035 246 S CA 2.389 60.682 58.200 0.155 0.000 1.025 246 S CB -0.931 62.320 63.200 0.084 0.000 0.902 246 S HN 0.749 nan 8.310 nan 0.000 0.440 247 T N 0.859 115.478 114.554 0.108 0.000 2.746 247 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 247 T C 1.904 176.662 174.700 0.097 0.000 1.039 247 T CA 1.558 63.705 62.100 0.079 0.000 1.142 247 T CB -0.758 68.144 68.868 0.058 0.000 0.866 247 T HN 0.418 nan 8.240 nan 0.000 0.444 248 L N 1.710 122.998 121.223 0.109 0.000 2.156 248 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 248 L C 3.182 180.106 176.870 0.091 0.000 1.095 248 L CA 1.380 56.276 54.840 0.094 0.000 0.770 248 L CB -0.610 41.466 42.059 0.028 0.000 0.914 248 L HN 0.506 nan 8.230 nan 0.000 0.439 249 S N -0.938 114.844 115.700 0.137 0.000 2.478 249 S HA 0.110 4.580 4.470 -0.000 0.000 0.222 249 S C 1.659 176.329 174.600 0.118 0.000 1.008 249 S CA 0.552 58.844 58.200 0.154 0.000 0.928 249 S CB 0.489 63.871 63.200 0.304 0.000 0.781 249 S HN 0.503 nan 8.310 nan 0.000 0.518 250 G N 0.653 109.516 108.800 0.104 0.000 2.176 250 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 250 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 250 G C -0.167 174.771 174.900 0.062 0.000 0.979 250 G CA 0.157 45.299 45.100 0.071 0.000 0.641 250 G HN 0.622 nan 8.290 nan 0.000 0.530 251 Q N 1.038 120.885 119.800 0.079 0.000 2.259 251 Q HA 0.541 4.881 4.340 -0.000 0.000 0.249 251 Q C 0.855 176.871 176.000 0.028 0.000 0.914 251 Q CA 0.185 56.016 55.803 0.047 0.000 0.904 251 Q CB 1.463 30.225 28.738 0.040 0.000 1.213 251 Q HN 0.636 nan 8.270 nan 0.000 0.428 252 S N 1.694 117.400 115.700 0.009 0.000 2.600 252 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 252 S C 1.278 175.870 174.600 -0.013 0.000 1.325 252 S CA -0.695 57.501 58.200 -0.006 0.000 1.002 252 S CB 0.550 63.742 63.200 -0.012 0.000 0.921 252 S HN 0.586 nan 8.310 nan 0.000 0.554 253 I N 1.020 121.571 120.570 -0.030 0.000 2.208 253 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 253 I C 2.686 178.796 176.117 -0.011 0.000 1.097 253 I CA 1.574 62.858 61.300 -0.026 0.000 1.363 253 I CB -1.385 36.557 38.000 -0.097 0.000 1.051 253 I HN 0.840 nan 8.210 nan 0.000 0.413 254 E N 0.746 120.934 120.200 -0.020 0.000 2.051 254 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 254 E C 2.046 178.645 176.600 -0.001 0.000 0.991 254 E CA 1.329 57.724 56.400 -0.008 0.000 0.799 254 E CB 0.043 29.735 29.700 -0.013 0.000 0.748 254 E HN 0.528 nan 8.360 nan 0.000 0.449 255 E N 0.456 120.653 120.200 -0.005 0.000 2.049 255 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 255 E C 2.315 178.915 176.600 -0.000 0.000 1.007 255 E CA 1.105 57.502 56.400 -0.006 0.000 0.809 255 E CB -0.177 29.520 29.700 -0.006 0.000 0.749 255 E HN 0.246 nan 8.360 nan 0.000 0.450 256 L N 0.817 122.040 121.223 -0.000 0.000 2.083 256 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 256 L C 2.374 179.329 176.870 0.140 0.000 1.083 256 L CA 1.248 56.117 54.840 0.048 0.000 0.752 256 L CB -0.404 41.621 42.059 -0.057 0.000 0.899 256 L HN 0.127 nan 8.230 nan 0.000 0.433 257 E N -0.140 120.098 120.200 0.064 0.000 2.077 257 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 257 E C 2.401 179.035 176.600 0.056 0.000 0.989 257 E CA 0.941 57.374 56.400 0.056 0.000 0.800 257 E CB 0.023 29.741 29.700 0.030 0.000 0.746 257 E HN 0.398 nan 8.360 nan 0.000 0.452 258 R N 0.514 121.030 120.500 0.028 0.000 2.066 258 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 258 R C 2.504 178.791 176.300 -0.022 0.000 1.131 258 R CA 1.370 57.472 56.100 0.003 0.000 0.955 258 R CB -0.334 29.961 30.300 -0.008 0.000 0.851 258 R HN 0.219 nan 8.270 nan 0.000 0.432 259 Q N 0.123 119.893 119.800 -0.050 0.000 2.135 259 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 259 Q C 0.646 176.452 176.000 -0.324 0.000 0.981 259 Q CA 1.643 57.329 55.803 -0.194 0.000 0.856 259 Q CB 0.071 28.652 28.738 -0.261 0.000 0.902 259 Q HN 0.427 nan 8.270 nan 0.000 0.425 260 Y N 0.474 120.783 120.300 0.014 0.000 2.524 260 Y HA 0.257 4.807 4.550 -0.000 0.000 0.266 260 Y C -0.183 175.720 175.900 0.004 0.000 1.180 260 Y CA -0.364 57.755 58.100 0.031 0.000 1.244 260 Y CB 0.404 38.886 38.460 0.038 0.000 1.125 260 Y HN 0.099 nan 8.280 nan 0.000 0.524 261 E N 0.383 120.623 120.200 0.068 0.000 2.585 261 E HA 0.172 4.522 4.350 -0.000 0.000 0.252 261 E C 1.241 177.862 176.600 0.035 0.000 0.981 261 E CA 1.185 57.609 56.400 0.040 0.000 0.943 261 E CB 0.004 29.712 29.700 0.012 0.000 0.923 261 E HN 0.615 nan 8.360 nan 0.000 0.486 262 G N 3.714 112.534 108.800 0.032 0.000 2.184 262 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 262 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 262 G C 0.029 174.952 174.900 0.038 0.000 0.975 262 G CA 0.546 45.659 45.100 0.022 0.000 0.642 262 G HN 0.489 nan 8.290 nan 0.000 0.536 263 K N 0.287 120.739 120.400 0.086 0.000 2.106 263 K HA 0.611 4.931 4.320 -0.000 0.000 0.246 263 K C 0.840 177.502 176.600 0.103 0.000 0.987 263 K CA -0.255 56.110 56.287 0.129 0.000 0.904 263 K CB 1.462 34.113 32.500 0.251 0.000 1.071 263 K HN 0.227 nan 8.250 nan 0.000 0.453 264 G N -0.338 108.519 108.800 0.095 0.000 2.531 264 G HA2 0.178 4.138 3.960 -0.000 0.000 0.313 264 G HA3 0.178 4.138 3.960 -0.000 0.000 0.313 264 G C 0.213 175.228 174.900 0.192 0.000 1.238 264 G CA -0.486 44.619 45.100 0.008 0.000 0.994 264 G HN 0.704 nan 8.290 nan 0.000 0.493 265 Y N 0.091 120.428 120.300 0.063 0.000 2.352 265 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 265 Y C 2.826 178.817 175.900 0.152 0.000 1.136 265 Y CA 0.181 58.347 58.100 0.110 0.000 1.227 265 Y CB 0.113 38.613 38.460 0.066 0.000 0.991 265 Y HN 0.594 nan 8.280 nan 0.000 0.545 266 G N 0.029 108.979 108.800 0.251 0.000 2.453 266 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 266 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 266 G C 1.755 176.755 174.900 0.167 0.000 1.201 266 G CA 1.151 46.351 45.100 0.167 0.000 0.784 266 G HN 0.314 nan 8.290 nan 0.000 0.545 267 V N 0.061 120.096 119.914 0.201 0.000 2.343 267 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 267 V C 2.344 178.606 176.094 0.280 0.000 1.051 267 V CA 2.223 64.658 62.300 0.225 0.000 1.036 267 V CB -0.481 31.497 31.823 0.258 0.000 0.654 267 V HN 0.329 nan 8.190 nan 0.000 0.451 268 F N 1.434 121.457 119.950 0.121 0.000 2.095 268 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 268 F C 2.331 178.114 175.800 -0.029 0.000 1.104 268 F CA 2.453 60.386 58.000 -0.112 0.000 1.232 268 F CB -0.394 38.447 39.000 -0.265 0.000 0.987 268 F HN 0.113 nan 8.300 nan 0.000 0.475 269 K N 0.063 120.447 120.400 -0.027 0.000 2.057 269 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 269 K C 2.338 178.851 176.600 -0.146 0.000 1.050 269 K CA 1.165 57.365 56.287 -0.144 0.000 0.935 269 K CB -0.603 31.898 32.500 0.001 0.000 0.715 269 K HN 0.351 nan 8.250 nan 0.000 0.439 270 A N 1.982 124.775 122.820 -0.044 0.000 1.908 270 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 270 A C 1.603 179.139 177.584 -0.079 0.000 1.181 270 A CA 2.057 54.070 52.037 -0.040 0.000 0.627 270 A CB -0.441 18.570 19.000 0.018 0.000 0.818 270 A HN 0.192 nan 8.150 nan 0.000 0.445 271 D N -0.622 119.741 120.400 -0.061 0.000 2.123 271 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 271 D C 1.852 177.954 176.300 -0.331 0.000 0.976 271 D CA 1.160 55.122 54.000 -0.062 0.000 0.831 271 D CB -0.433 40.478 40.800 0.185 0.000 0.974 271 D HN 0.347 nan 8.370 nan 0.000 0.469 272 L N 1.021 121.911 121.223 -0.554 0.000 2.046 272 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 272 L C 2.057 178.646 176.870 -0.468 0.000 1.077 272 L CA 1.764 56.111 54.840 -0.820 0.000 0.747 272 L CB -0.827 40.733 42.059 -0.832 0.000 0.896 272 L HN -0.025 nan 8.230 nan 0.000 0.432 273 A N -0.923 121.713 122.820 -0.306 0.000 1.908 273 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 273 A C 2.281 179.755 177.584 -0.184 0.000 1.181 273 A CA 1.814 53.727 52.037 -0.207 0.000 0.627 273 A CB -0.738 18.177 19.000 -0.142 0.000 0.818 273 A HN 0.601 nan 8.150 nan 0.000 0.445 274 Q N -0.143 119.551 119.800 -0.177 0.000 2.124 274 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 274 Q C 1.836 177.742 176.000 -0.156 0.000 0.977 274 Q CA 2.055 57.778 55.803 -0.133 0.000 0.850 274 Q CB -0.613 28.068 28.738 -0.095 0.000 0.901 274 Q HN 0.327 nan 8.270 nan 0.000 0.429 275 V N -0.539 119.232 119.914 -0.239 0.000 2.343 275 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 275 V C 2.221 178.200 176.094 -0.191 0.000 1.051 275 V CA 1.609 63.770 62.300 -0.233 0.000 1.036 275 V CB -0.458 31.124 31.823 -0.402 0.000 0.654 275 V HN 0.269 nan 8.190 nan 0.000 0.451 276 V N -0.287 119.498 119.914 -0.214 0.000 2.427 276 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 276 V C 2.153 178.156 176.094 -0.152 0.000 1.051 276 V CA 2.033 64.226 62.300 -0.179 0.000 1.048 276 V CB -0.507 31.212 31.823 -0.173 0.000 0.666 276 V HN 0.439 nan 8.190 nan 0.000 0.456 277 I N -0.054 120.438 120.570 -0.130 0.000 2.226 277 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 277 I C 2.560 178.623 176.117 -0.090 0.000 1.100 277 I CA 1.672 62.912 61.300 -0.101 0.000 1.374 277 I CB -0.320 37.631 38.000 -0.082 0.000 1.057 277 I HN 0.346 nan 8.210 nan 0.000 0.413 278 E N -0.026 120.121 120.200 -0.088 0.000 2.153 278 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 278 E C 2.085 178.641 176.600 -0.072 0.000 0.988 278 E CA 1.727 58.088 56.400 -0.066 0.000 0.811 278 E CB -0.024 29.642 29.700 -0.056 0.000 0.746 278 E HN 0.473 nan 8.360 nan 0.000 0.466 279 T N 0.946 115.436 114.554 -0.106 0.000 2.732 279 T HA -0.053 4.297 4.350 -0.000 0.000 0.261 279 T C 1.882 176.476 174.700 -0.176 0.000 1.040 279 T CA 0.744 62.759 62.100 -0.141 0.000 1.145 279 T CB -0.095 68.655 68.868 -0.197 0.000 0.866 279 T HN 0.086 nan 8.240 nan 0.000 0.427 280 L N 0.413 121.526 121.223 -0.183 0.000 2.179 280 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 280 L C 2.803 179.612 176.870 -0.101 0.000 1.096 280 L CA 0.755 55.488 54.840 -0.178 0.000 0.779 280 L CB -0.490 41.461 42.059 -0.179 0.000 0.922 280 L HN 0.155 nan 8.230 nan 0.000 0.443 281 R N 0.778 121.238 120.500 -0.068 0.000 2.094 281 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 281 R C -0.458 175.843 176.300 0.001 0.000 1.137 281 R CA 1.994 58.080 56.100 -0.025 0.000 0.943 281 R CB -1.049 29.240 30.300 -0.019 0.000 0.850 281 R HN 0.237 nan 8.270 nan 0.000 0.433 282 P HA -0.116 nan 4.420 nan 0.000 0.217 282 P C 1.282 178.603 177.300 0.036 0.000 1.151 282 P CA 1.327 64.437 63.100 0.018 0.000 0.828 282 P CB -0.109 31.597 31.700 0.010 0.000 0.788 283 I N -0.233 120.339 120.570 0.003 0.000 2.179 283 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 283 I C 2.678 178.826 176.117 0.051 0.000 1.088 283 I CA 1.623 62.932 61.300 0.016 0.000 1.357 283 I CB -0.840 37.114 38.000 -0.075 0.000 1.051 283 I HN -0.041 nan 8.210 nan 0.000 0.409 284 Q N 0.347 120.153 119.800 0.010 0.000 2.135 284 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 284 Q C 2.133 178.246 176.000 0.189 0.000 0.981 284 Q CA 1.362 57.189 55.803 0.041 0.000 0.856 284 Q CB -0.074 28.689 28.738 0.041 0.000 0.902 284 Q HN 0.392 nan 8.270 nan 0.000 0.425 285 E N 0.561 120.868 120.200 0.179 0.000 2.072 285 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 285 E C 1.850 178.569 176.600 0.199 0.000 0.985 285 E CA 1.077 57.603 56.400 0.209 0.000 0.801 285 E CB -0.088 29.683 29.700 0.119 0.000 0.750 285 E HN 0.280 nan 8.360 nan 0.000 0.452 286 R N -0.597 120.005 120.500 0.170 0.000 2.092 286 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 286 R C 2.343 178.849 176.300 0.344 0.000 1.119 286 R CA 1.148 57.364 56.100 0.193 0.000 0.970 286 R CB -0.490 29.937 30.300 0.211 0.000 0.864 286 R HN 0.263 nan 8.270 nan 0.000 0.440 287 Y N 1.272 121.665 120.300 0.155 0.000 2.128 287 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 287 Y C 1.940 177.868 175.900 0.047 0.000 1.154 287 Y CA 1.976 60.124 58.100 0.081 0.000 1.149 287 Y CB -0.400 37.983 38.460 -0.128 0.000 0.976 287 Y HN 0.139 nan 8.280 nan 0.000 0.505 288 H N -2.279 116.876 119.070 0.142 0.000 2.387 288 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 288 H C 2.040 177.357 175.328 -0.018 0.000 1.090 288 H CA 1.737 57.776 56.048 -0.014 0.000 1.332 288 H CB -0.332 29.490 29.762 0.101 0.000 1.386 288 H HN 0.554 nan 8.280 nan 0.000 0.516 289 H N -0.590 118.509 119.070 0.047 0.000 2.319 289 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 289 H C 0.447 175.708 175.328 -0.112 0.000 1.092 289 H CA 1.034 57.035 56.048 -0.078 0.000 1.302 289 H CB -0.035 29.619 29.762 -0.180 0.000 1.373 289 H HN 0.266 nan 8.280 nan 0.000 0.497 293 S N 0.358 115.992 115.700 -0.110 0.000 2.549 293 S HA 0.222 4.692 4.470 -0.000 0.000 0.297 293 S C 0.792 175.391 174.600 -0.001 0.000 1.115 293 S CA -0.452 57.683 58.200 -0.108 0.000 1.059 293 S CB 1.192 64.290 63.200 -0.170 0.000 1.046 293 S HN 0.170 nan 8.310 nan 0.000 0.506 294 E N 1.917 122.113 120.200 -0.006 0.000 2.358 294 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 294 E C 0.838 177.483 176.600 0.075 0.000 1.010 294 E CA 0.495 56.911 56.400 0.028 0.000 0.856 294 E CB 0.084 29.791 29.700 0.012 0.000 0.795 294 E HN 0.562 nan 8.360 nan 0.000 0.504 295 E N 0.978 121.239 120.200 0.102 0.000 2.204 295 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 295 E C 1.791 178.587 176.600 0.328 0.000 0.990 295 E CA 0.241 56.759 56.400 0.197 0.000 0.821 295 E CB -0.197 29.621 29.700 0.196 0.000 0.750 295 E HN 0.122 nan 8.360 nan 0.000 0.477 296 L N 1.179 122.618 121.223 0.360 0.000 2.012 296 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 296 L C 1.459 178.388 176.870 0.099 0.000 1.073 296 L CA 1.975 56.972 54.840 0.261 0.000 0.748 296 L CB -0.539 41.643 42.059 0.205 0.000 0.891 296 L HN 0.047 nan 8.230 nan 0.000 0.431 297 D N -0.871 119.579 120.400 0.085 0.000 2.144 297 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 297 D C 2.312 178.642 176.300 0.050 0.000 0.984 297 D CA 1.023 55.052 54.000 0.048 0.000 0.834 297 D CB 0.007 40.830 40.800 0.039 0.000 0.955 297 D HN 0.379 nan 8.370 nan 0.000 0.465 298 R N 0.339 120.882 120.500 0.072 0.000 2.081 298 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 298 R C 2.461 178.795 176.300 0.056 0.000 1.131 298 R CA 0.589 56.728 56.100 0.064 0.000 0.960 298 R CB -0.316 30.029 30.300 0.076 0.000 0.856 298 R HN 0.047 nan 8.270 nan 0.000 0.436 299 V N 1.435 121.388 119.914 0.066 0.000 2.295 299 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 299 V C 2.244 178.335 176.094 -0.005 0.000 1.049 299 V CA 1.701 64.014 62.300 0.022 0.000 1.024 299 V CB -0.354 31.448 31.823 -0.036 0.000 0.648 299 V HN 0.295 nan 8.190 nan 0.000 0.447 300 L N -0.474 120.746 121.223 -0.005 0.000 2.141 300 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 300 L C 2.331 179.221 176.870 0.033 0.000 1.094 300 L CA 1.275 56.118 54.840 0.006 0.000 0.763 300 L CB -0.683 41.375 42.059 -0.002 0.000 0.908 300 L HN 0.331 nan 8.230 nan 0.000 0.437 301 D N 0.259 120.676 120.400 0.029 0.000 2.084 301 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 301 D C 2.119 178.435 176.300 0.025 0.000 0.990 301 D CA 1.226 55.243 54.000 0.029 0.000 0.826 301 D CB -0.073 40.743 40.800 0.027 0.000 0.971 301 D HN 0.365 nan 8.370 nan 0.000 0.453 302 E N 0.138 120.350 120.200 0.020 0.000 2.110 302 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 302 E C 2.151 178.752 176.600 0.002 0.000 0.988 302 E CA 0.994 57.400 56.400 0.010 0.000 0.804 302 E CB -0.193 29.513 29.700 0.009 0.000 0.745 302 E HN 0.284 nan 8.360 nan 0.000 0.458 303 G N 1.348 110.155 108.800 0.013 0.000 2.402 303 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 303 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 303 G C 1.726 176.629 174.900 0.005 0.000 1.162 303 G CA 0.778 45.890 45.100 0.021 0.000 0.777 303 G HN 0.336 nan 8.290 nan 0.000 0.539 304 A N 0.460 123.315 122.820 0.058 0.000 1.933 304 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 304 A C 2.168 179.736 177.584 -0.025 0.000 1.175 304 A CA 1.961 54.018 52.037 0.033 0.000 0.628 304 A CB -0.364 18.689 19.000 0.088 0.000 0.814 304 A HN 0.354 nan 8.150 nan 0.000 0.444 305 E N 0.437 120.633 120.200 -0.007 0.000 2.058 305 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 305 E C 2.013 178.602 176.600 -0.018 0.000 0.997 305 E CA 1.885 58.280 56.400 -0.008 0.000 0.801 305 E CB -0.144 29.556 29.700 -0.000 0.000 0.746 305 E HN 0.472 nan 8.360 nan 0.000 0.450 306 K N 0.725 121.112 120.400 -0.022 0.000 2.025 306 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 306 K C 1.957 178.567 176.600 0.016 0.000 1.049 306 K CA 1.727 58.016 56.287 0.003 0.000 0.933 306 K CB -0.751 31.751 32.500 0.004 0.000 0.714 306 K HN 0.104 nan 8.250 nan 0.000 0.438 307 A N 1.208 123.970 122.820 -0.096 0.000 1.908 307 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 307 A C 2.069 179.619 177.584 -0.057 0.000 1.181 307 A CA 1.921 53.843 52.037 -0.191 0.000 0.627 307 A CB -0.813 17.572 19.000 -1.025 0.000 0.818 307 A HN 0.460 nan 8.150 nan 0.000 0.445 308 N N -0.485 118.175 118.700 -0.067 0.000 2.166 308 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 308 N C 1.937 177.425 175.510 -0.036 0.000 1.019 308 N CA 1.187 54.220 53.050 -0.028 0.000 0.856 308 N CB -0.331 38.149 38.487 -0.012 0.000 0.993 308 N HN 0.502 nan 8.380 nan 0.000 0.426 309 R N 0.392 120.878 120.500 -0.024 0.000 2.073 309 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 309 R C 2.212 178.487 176.300 -0.042 0.000 1.134 309 R CA 1.077 57.163 56.100 -0.023 0.000 0.952 309 R CB -0.342 29.956 30.300 -0.004 0.000 0.850 309 R HN 0.057 nan 8.270 nan 0.000 0.433 310 V N 0.573 120.467 119.914 -0.034 0.000 2.323 310 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 310 V C 2.397 178.351 176.094 -0.233 0.000 1.041 310 V CA 1.893 64.141 62.300 -0.087 0.000 1.025 310 V CB -0.646 31.162 31.823 -0.025 0.000 0.656 310 V HN 0.394 nan 8.190 nan 0.000 0.451 311 A N -0.442 122.198 122.820 -0.300 0.000 1.930 311 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 311 A C 2.468 179.890 177.584 -0.269 0.000 1.175 311 A CA 2.049 53.806 52.037 -0.466 0.000 0.627 311 A CB -0.637 18.082 19.000 -0.468 0.000 0.815 311 A HN 0.481 nan 8.150 nan 0.000 0.443 312 S N -0.334 115.271 115.700 -0.159 0.000 2.382 312 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 312 S C 1.197 175.731 174.600 -0.109 0.000 1.027 312 S CA 1.121 59.256 58.200 -0.108 0.000 0.991 312 S CB -0.217 62.944 63.200 -0.065 0.000 0.823 312 S HN 0.743 nan 8.310 nan 0.000 0.469 316 R N 1.527 121.976 120.500 -0.085 0.000 2.083 316 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 316 R C 1.166 177.426 176.300 -0.066 0.000 1.137 316 R CA 1.453 57.514 56.100 -0.064 0.000 0.951 316 R CB -0.047 30.218 30.300 -0.059 0.000 0.851 316 R HN 0.447 nan 8.270 nan 0.000 0.434 320 Q N 1.924 121.701 119.800 -0.037 0.000 2.084 320 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 320 Q C 1.064 177.039 176.000 -0.042 0.000 0.978 320 Q CA 1.387 57.169 55.803 -0.036 0.000 0.844 320 Q CB 0.039 28.757 28.738 -0.033 0.000 0.898 320 Q HN 0.184 nan 8.270 nan 0.000 0.426 324 L N 0.871 122.073 121.223 -0.036 0.000 2.464 324 L HA 0.497 4.837 4.340 -0.000 0.000 0.264 324 L C 1.683 178.544 176.870 -0.015 0.000 1.199 324 L CA 1.185 56.016 54.840 -0.015 0.000 0.818 324 L CB 0.645 42.701 42.059 -0.004 0.000 1.102 324 L HN 0.559 nan 8.230 nan 0.000 0.473 325 G N 2.417 111.210 108.800 -0.011 0.000 2.550 325 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 325 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 325 G C -0.148 174.743 174.900 -0.014 0.000 1.190 325 G CA 0.004 45.095 45.100 -0.014 0.000 0.971 325 G HN 0.656 nan 8.290 nan 0.000 0.559 326 R N 0.000 120.490 120.500 -0.016 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 326 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535