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 2v8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPA DATA SEQUENCE STPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLYEK DATA SEQUENCE AK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.017 176.300 -0.471 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 F N 1.098 121.077 119.950 0.048 0.000 2.613 2 F HA 0.824 5.347 4.527 -0.007 0.000 0.314 2 F C -0.857 174.965 175.800 0.036 0.000 1.075 2 F CA -0.663 57.366 58.000 0.048 0.000 0.945 2 F CB 1.691 40.715 39.000 0.040 0.000 1.310 2 F HN 0.285 nan 8.300 nan 0.000 0.467 3 L N 1.397 122.744 121.223 0.208 0.000 2.323 3 L HA 0.703 5.039 4.340 -0.006 0.000 0.265 3 L C -0.695 176.256 176.870 0.135 0.000 1.012 3 L CA -0.992 53.927 54.840 0.133 0.000 0.820 3 L CB 2.565 44.676 42.059 0.085 0.000 1.334 3 L HN 0.567 nan 8.230 nan 0.000 0.427 4 R N 1.197 121.752 120.500 0.092 0.000 2.670 4 R HA 0.736 5.072 4.340 -0.006 0.000 0.289 4 R C -1.582 174.753 176.300 0.058 0.000 0.965 4 R CA -0.547 55.595 56.100 0.071 0.000 0.899 4 R CB 1.766 32.097 30.300 0.051 0.000 1.173 4 R HN 0.571 nan 8.270 nan 0.000 0.456 5 I N 2.399 123.002 120.570 0.055 0.000 2.433 5 I HA 0.164 4.330 4.170 -0.006 0.000 0.292 5 I C -0.506 175.631 176.117 0.033 0.000 1.001 5 I CA -0.643 60.684 61.300 0.045 0.000 1.119 5 I CB 2.041 40.074 38.000 0.054 0.000 1.289 5 I HN 0.590 nan 8.210 nan 0.000 0.438 6 D N 6.520 126.935 120.400 0.025 0.000 2.845 6 D HA 0.172 4.808 4.640 -0.006 0.000 0.235 6 D C -0.538 175.772 176.300 0.016 0.000 1.158 6 D CA 0.082 54.094 54.000 0.020 0.000 0.990 6 D CB 0.088 40.898 40.800 0.017 0.000 1.094 6 D HN 0.205 nan 8.370 nan 0.000 0.486 7 R N 1.268 121.778 120.500 0.017 0.000 2.626 7 R HA 0.371 4.707 4.340 -0.006 0.000 0.274 7 R C -0.573 175.731 176.300 0.007 0.000 1.031 7 R CA -0.794 55.312 56.100 0.009 0.000 0.898 7 R CB 1.230 31.532 30.300 0.003 0.000 1.222 7 R HN 0.202 nan 8.270 nan 0.000 0.455 8 L N 1.749 122.971 121.223 -0.002 0.000 2.453 8 L HA 0.185 4.521 4.340 -0.006 0.000 0.261 8 L C 2.058 178.896 176.870 -0.054 0.000 1.179 8 L CA 0.014 54.844 54.840 -0.017 0.000 0.813 8 L CB 0.604 42.650 42.059 -0.021 0.000 1.110 8 L HN 0.617 nan 8.230 nan 0.000 0.466 9 Q N 1.273 121.034 119.800 -0.066 0.000 2.224 9 Q HA -0.033 4.303 4.340 -0.006 0.000 0.203 9 Q C 0.040 175.844 176.000 -0.327 0.000 0.970 9 Q CA 0.948 56.679 55.803 -0.119 0.000 0.865 9 Q CB 0.220 28.976 28.738 0.029 0.000 0.922 9 Q HN 0.604 nan 8.270 nan 0.000 0.445 10 I N -3.483 116.868 120.570 -0.365 0.000 2.969 10 I HA 0.465 4.631 4.170 -0.006 0.000 0.307 10 I C -0.659 175.364 176.117 -0.156 0.000 1.149 10 I CA -1.352 59.736 61.300 -0.355 0.000 1.008 10 I CB 1.869 39.521 38.000 -0.581 0.000 1.232 10 I HN -0.185 nan 8.210 nan 0.000 0.435 11 E N 3.067 123.221 120.200 -0.075 0.000 2.390 11 E HA 0.424 4.770 4.350 -0.006 0.000 0.261 11 E C -1.521 175.070 176.600 -0.016 0.000 1.076 11 E CA -0.469 55.917 56.400 -0.022 0.000 0.905 11 E CB 1.051 30.758 29.700 0.010 0.000 0.984 11 E HN 0.561 nan 8.360 nan 0.000 0.427 12 L N 4.879 126.099 121.223 -0.006 0.000 2.342 12 L HA 0.516 4.852 4.340 -0.006 0.000 0.271 12 L C -1.930 174.938 176.870 -0.003 0.000 1.008 12 L CA -2.158 52.672 54.840 -0.017 0.000 0.818 12 L CB 1.714 43.735 42.059 -0.063 0.000 1.296 12 L HN 0.619 nan 8.230 nan 0.000 0.427 13 P HA 0.181 nan 4.420 nan 0.000 0.277 13 P C -1.138 176.149 177.300 -0.022 0.000 1.271 13 P CA -0.658 62.440 63.100 -0.004 0.000 0.795 13 P CB 1.141 32.840 31.700 -0.003 0.000 1.101 14 M N 1.108 120.707 119.600 -0.001 0.000 2.129 14 M HA 0.368 4.844 4.480 -0.006 0.000 0.348 14 M C -2.377 173.915 176.300 -0.014 0.000 1.116 14 M CA -2.164 53.141 55.300 0.009 0.000 1.022 14 M CB 1.105 33.744 32.600 0.064 0.000 1.599 14 M HN 0.151 nan 8.290 nan 0.000 0.449 15 P HA 0.145 nan 4.420 nan 0.000 0.269 15 P C -0.368 176.922 177.300 -0.017 0.000 1.215 15 P CA -0.075 63.004 63.100 -0.036 0.000 0.780 15 P CB 0.604 32.271 31.700 -0.054 0.000 0.898 16 K N 0.569 120.956 120.400 -0.022 0.000 2.148 16 K HA -0.077 4.239 4.320 -0.006 0.000 0.204 16 K C 0.767 177.353 176.600 -0.024 0.000 1.050 16 K CA 1.201 57.476 56.287 -0.020 0.000 0.942 16 K CB 0.097 32.582 32.500 -0.024 0.000 0.724 16 K HN 0.681 nan 8.250 nan 0.000 0.446 17 E N -0.682 119.498 120.200 -0.033 0.000 2.429 17 E HA 0.101 4.448 4.350 -0.006 0.000 0.280 17 E C -1.381 175.190 176.600 -0.048 0.000 1.068 17 E CA -0.927 55.446 56.400 -0.046 0.000 0.837 17 E CB 0.674 30.334 29.700 -0.065 0.000 1.357 17 E HN -0.094 nan 8.360 nan 0.000 0.455 18 Q N 0.321 120.082 119.800 -0.065 0.000 2.395 18 Q HA 0.038 4.374 4.340 -0.006 0.000 0.271 18 Q C -1.023 174.952 176.000 -0.042 0.000 1.026 18 Q CA 0.536 56.312 55.803 -0.044 0.000 0.900 18 Q CB 0.552 29.242 28.738 -0.079 0.000 1.266 18 Q HN 0.479 nan 8.270 nan 0.000 0.430 19 D N 4.421 124.824 120.400 0.005 0.000 2.429 19 D HA 0.262 4.898 4.640 -0.006 0.000 0.255 19 D C -2.270 174.081 176.300 0.085 0.000 1.257 19 D CA -1.895 52.117 54.000 0.021 0.000 0.890 19 D CB 1.367 42.165 40.800 -0.004 0.000 1.267 19 D HN 0.287 nan 8.370 nan 0.000 0.521 20 P HA -0.086 nan 4.420 nan 0.000 0.215 20 P C 1.111 178.546 177.300 0.226 0.000 1.157 20 P CA 0.911 64.191 63.100 0.299 0.000 0.868 20 P CB 0.457 32.428 31.700 0.451 0.000 0.788 21 N N -0.756 118.038 118.700 0.156 0.000 2.244 21 N HA -0.078 4.659 4.740 -0.006 0.000 0.183 21 N C 1.674 177.235 175.510 0.085 0.000 1.016 21 N CA 1.325 54.445 53.050 0.117 0.000 0.866 21 N CB -0.979 37.556 38.487 0.079 0.000 0.980 21 N HN 0.052 nan 8.380 nan 0.000 0.430 22 A N 1.048 123.904 122.820 0.060 0.000 1.877 22 A HA -0.019 4.297 4.320 -0.006 0.000 0.216 22 A C 2.365 179.978 177.584 0.048 0.000 1.186 22 A CA 1.954 54.011 52.037 0.033 0.000 0.620 22 A CB -0.936 18.066 19.000 0.003 0.000 0.822 22 A HN 0.295 nan 8.150 nan 0.000 0.443 23 A N -0.112 122.746 122.820 0.063 0.000 1.908 23 A HA 0.094 4.410 4.320 -0.006 0.000 0.218 23 A C 2.511 180.208 177.584 0.187 0.000 1.181 23 A CA 2.311 54.387 52.037 0.066 0.000 0.627 23 A CB -1.065 17.913 19.000 -0.037 0.000 0.818 23 A HN 1.138 nan 8.150 nan 0.000 0.445 24 A N -0.356 122.605 122.820 0.235 0.000 1.933 24 A HA 0.163 4.480 4.320 -0.006 0.000 0.218 24 A C 2.471 180.112 177.584 0.096 0.000 1.175 24 A CA 2.090 54.235 52.037 0.181 0.000 0.628 24 A CB -0.889 18.184 19.000 0.121 0.000 0.814 24 A HN 1.040 nan 8.150 nan 0.000 0.444 25 A N -0.633 122.231 122.820 0.074 0.000 1.897 25 A HA 0.049 4.365 4.320 -0.006 0.000 0.215 25 A C 2.141 179.756 177.584 0.053 0.000 1.181 25 A CA 1.571 53.636 52.037 0.047 0.000 0.620 25 A CB -0.871 18.148 19.000 0.030 0.000 0.821 25 A HN 0.399 nan 8.150 nan 0.000 0.443 26 V N 0.460 120.408 119.914 0.057 0.000 2.594 26 V HA -0.257 3.860 4.120 -0.006 0.000 0.253 26 V C 2.569 178.704 176.094 0.069 0.000 1.069 26 V CA 1.793 64.125 62.300 0.053 0.000 1.082 26 V CB -0.805 31.037 31.823 0.031 0.000 0.680 26 V HN 0.533 nan 8.190 nan 0.000 0.469 27 Q N 0.067 119.921 119.800 0.089 0.000 2.197 27 Q HA -0.236 4.100 4.340 -0.006 0.000 0.207 27 Q C 2.495 178.547 176.000 0.087 0.000 0.984 27 Q CA 1.879 57.738 55.803 0.093 0.000 0.869 27 Q CB -0.584 28.210 28.738 0.094 0.000 0.906 27 Q HN 0.685 nan 8.270 nan 0.000 0.426 28 A N 0.837 123.707 122.820 0.083 0.000 1.986 28 A HA -0.157 4.159 4.320 -0.006 0.000 0.220 28 A C 2.047 179.715 177.584 0.139 0.000 1.171 28 A CA 1.165 53.268 52.037 0.110 0.000 0.640 28 A CB -0.604 18.452 19.000 0.093 0.000 0.811 28 A HN 0.364 nan 8.150 nan 0.000 0.451 29 L N -1.367 119.923 121.223 0.112 0.000 2.554 29 L HA 0.046 4.382 4.340 -0.006 0.000 0.226 29 L C 2.108 179.024 176.870 0.076 0.000 1.137 29 L CA 0.065 54.966 54.840 0.101 0.000 0.863 29 L CB -0.241 41.866 42.059 0.079 0.000 0.985 29 L HN 0.413 nan 8.230 nan 0.000 0.451 30 L N -0.342 120.926 121.223 0.075 0.000 2.546 30 L HA 0.342 4.678 4.340 -0.006 0.000 0.182 30 L C 1.869 178.776 176.870 0.062 0.000 1.167 30 L CA 1.576 56.444 54.840 0.047 0.000 0.845 30 L CB -0.612 41.472 42.059 0.043 0.000 1.134 30 L HN -0.041 nan 8.230 nan 0.000 0.500 31 G N -0.697 108.182 108.800 0.131 0.000 3.192 31 G HA2 0.331 4.287 3.960 -0.006 0.000 0.239 31 G HA3 0.331 4.287 3.960 -0.006 0.000 0.239 31 G C 0.615 175.749 174.900 0.391 0.000 1.084 31 G CA 0.302 45.563 45.100 0.267 0.000 0.784 31 G HN 0.587 nan 8.290 nan 0.000 0.540 32 G N -0.339 108.599 108.800 0.229 0.000 2.651 32 G HA2 0.267 4.223 3.960 -0.006 0.000 0.260 32 G HA3 0.267 4.223 3.960 -0.006 0.000 0.260 32 G C 0.926 175.772 174.900 -0.090 0.000 1.216 32 G CA -0.473 44.706 45.100 0.132 0.000 0.913 32 G HN 0.211 nan 8.290 nan 0.000 0.535 33 R N -0.838 119.348 120.500 -0.524 0.000 2.117 33 R HA -0.089 4.247 4.340 -0.006 0.000 0.243 33 R C 0.926 176.613 176.300 -1.021 0.000 1.143 33 R CA 1.492 56.773 56.100 -1.365 0.000 0.968 33 R CB -0.221 29.288 30.300 -1.319 0.000 0.863 33 R HN 0.453 nan 8.270 nan 0.000 0.444 34 F N -0.336 119.456 119.950 -0.264 0.000 2.772 34 F HA 0.366 4.890 4.527 -0.005 0.000 0.302 34 F C 0.982 176.701 175.800 -0.135 0.000 1.136 34 F CA -0.247 57.581 58.000 -0.287 0.000 1.322 34 F CB 0.642 39.269 39.000 -0.622 0.000 0.967 34 F HN 0.006 nan 8.300 nan 0.000 0.513 35 G N -0.205 108.636 108.800 0.067 0.000 2.588 35 G HA2 0.142 4.098 3.960 -0.006 0.000 0.281 35 G HA3 0.142 4.098 3.960 -0.006 0.000 0.281 35 G C 0.870 175.801 174.900 0.052 0.000 1.236 35 G CA -0.279 44.874 45.100 0.089 0.000 0.969 35 G HN 0.087 nan 8.290 nan 0.000 0.504 36 E N -0.241 119.977 120.200 0.030 0.000 2.204 36 E HA -0.095 4.251 4.350 -0.006 0.000 0.194 36 E C 2.583 179.124 176.600 -0.097 0.000 0.989 36 E CA 0.489 56.890 56.400 0.001 0.000 0.824 36 E CB -0.186 29.538 29.700 0.039 0.000 0.756 36 E HN 0.357 nan 8.360 nan 0.000 0.477 37 M N 0.590 120.084 119.600 -0.177 0.000 2.149 37 M HA -0.118 4.358 4.480 -0.006 0.000 0.261 37 M C 2.202 178.324 176.300 -0.297 0.000 1.064 37 M CA 1.161 56.181 55.300 -0.468 0.000 1.102 37 M CB -0.720 31.301 32.600 -0.965 0.000 1.369 37 M HN -0.035 nan 8.290 nan 0.000 0.408 38 S N 0.208 115.970 115.700 0.104 0.000 2.355 38 S HA -0.105 4.361 4.470 -0.006 0.000 0.222 38 S C 1.933 176.517 174.600 -0.027 0.000 1.031 38 S CA 1.920 60.295 58.200 0.291 0.000 0.993 38 S CB -0.495 62.843 63.200 0.229 0.000 0.859 38 S HN 0.675 nan 8.310 nan 0.000 0.453 39 T N 1.613 116.072 114.554 -0.157 0.000 2.746 39 T HA -0.073 4.273 4.350 -0.006 0.000 0.267 39 T C 1.811 176.096 174.700 -0.692 0.000 1.039 39 T CA 1.240 63.037 62.100 -0.505 0.000 1.142 39 T CB -0.760 67.970 68.868 -0.230 0.000 0.866 39 T HN 0.200 nan 8.240 nan 0.000 0.444 40 L N 0.624 121.645 121.223 -0.336 0.000 1.971 40 L HA -0.040 4.296 4.340 -0.006 0.000 0.215 40 L C 2.452 179.187 176.870 -0.224 0.000 1.072 40 L CA 2.126 56.805 54.840 -0.268 0.000 0.758 40 L CB -0.782 41.135 42.059 -0.237 0.000 0.889 40 L HN 0.175 nan 8.230 nan 0.000 0.433 41 M N -0.681 118.836 119.600 -0.138 0.000 2.254 41 M HA -0.112 4.364 4.480 -0.006 0.000 0.265 41 M C 2.120 178.508 176.300 0.146 0.000 1.066 41 M CA 1.029 56.366 55.300 0.062 0.000 1.123 41 M CB -1.517 31.173 32.600 0.150 0.000 1.388 41 M HN 0.437 nan 8.290 nan 0.000 0.425 42 N N 0.215 118.930 118.700 0.026 0.000 2.043 42 N HA -0.196 4.540 4.740 -0.006 0.000 0.193 42 N C 1.668 177.271 175.510 0.154 0.000 1.037 42 N CA 1.622 54.722 53.050 0.083 0.000 0.851 42 N CB -0.225 38.266 38.487 0.006 0.000 1.027 42 N HN 0.329 nan 8.380 nan 0.000 0.422 43 Y N 0.581 120.916 120.300 0.060 0.000 2.314 43 Y HA -0.004 4.542 4.550 -0.007 0.000 0.293 43 Y C 2.336 178.171 175.900 -0.108 0.000 1.129 43 Y CA 0.301 58.401 58.100 0.001 0.000 1.201 43 Y CB -0.804 37.645 38.460 -0.018 0.000 0.999 43 Y HN 0.022 nan 8.280 nan 0.000 0.541 44 M N -0.775 118.773 119.600 -0.087 0.000 2.067 44 M HA -0.213 4.263 4.480 -0.006 0.000 0.260 44 M C 1.821 177.613 176.300 -0.846 0.000 1.069 44 M CA 1.895 56.906 55.300 -0.482 0.000 1.117 44 M CB -1.005 31.297 32.600 -0.496 0.000 1.334 44 M HN 0.232 nan 8.290 nan 0.000 0.407 45 Y N -0.009 120.050 120.300 -0.401 0.000 2.242 45 Y HA -0.219 4.328 4.550 -0.006 0.000 0.291 45 Y C 2.476 178.366 175.900 -0.017 0.000 1.137 45 Y CA 1.817 59.795 58.100 -0.204 0.000 1.181 45 Y CB -0.519 37.951 38.460 0.017 0.000 0.989 45 Y HN 0.379 nan 8.280 nan 0.000 0.527 46 Q N -0.401 119.505 119.800 0.178 0.000 2.096 46 Q HA -0.221 4.116 4.340 -0.006 0.000 0.204 46 Q C 2.499 178.679 176.000 0.300 0.000 0.982 46 Q CA 2.071 58.017 55.803 0.237 0.000 0.850 46 Q CB -0.326 28.576 28.738 0.274 0.000 0.901 46 Q HN 0.551 nan 8.270 nan 0.000 0.422 47 S N 0.020 115.823 115.700 0.172 0.000 2.368 47 S HA -0.141 4.326 4.470 -0.006 0.000 0.224 47 S C 1.725 176.596 174.600 0.452 0.000 1.029 47 S CA 0.835 59.198 58.200 0.270 0.000 0.988 47 S CB -0.457 62.760 63.200 0.030 0.000 0.838 47 S HN 0.232 nan 8.310 nan 0.000 0.462 48 F N 2.893 122.969 119.950 0.211 0.000 2.102 48 F HA 0.058 4.580 4.527 -0.008 0.000 0.298 48 F C 2.196 178.107 175.800 0.186 0.000 1.105 48 F CA 0.630 58.723 58.000 0.155 0.000 1.239 48 F CB -1.517 37.499 39.000 0.026 0.000 0.991 48 F HN 0.348 nan 8.300 nan 0.000 0.474 49 N N -1.292 117.645 118.700 0.394 0.000 2.461 49 N HA -0.041 4.695 4.740 -0.006 0.000 0.188 49 N C 0.090 175.742 175.510 0.238 0.000 1.134 49 N CA -0.290 52.921 53.050 0.268 0.000 0.878 49 N CB -0.135 38.482 38.487 0.218 0.000 0.972 49 N HN 0.002 nan 8.380 nan 0.000 0.456 50 F N 2.581 122.625 119.950 0.157 0.000 2.538 50 F HA 0.093 4.616 4.527 -0.006 0.000 0.371 50 F C 0.483 176.303 175.800 0.034 0.000 1.087 50 F CA -0.243 57.830 58.000 0.120 0.000 1.250 50 F CB 0.374 39.507 39.000 0.222 0.000 1.110 50 F HN -0.184 nan 8.300 nan 0.000 0.570 51 R N 3.310 123.736 120.500 -0.123 0.000 2.346 51 R HA 0.512 4.848 4.340 -0.006 0.000 0.311 51 R C 0.317 176.613 176.300 -0.007 0.000 0.983 51 R CA -0.096 55.982 56.100 -0.036 0.000 0.880 51 R CB 1.419 31.667 30.300 -0.088 0.000 1.100 51 R HN 0.971 nan 8.270 nan 0.000 0.453 52 G N 2.350 111.220 108.800 0.117 0.000 2.255 52 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.239 52 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.239 52 G C 0.561 175.655 174.900 0.322 0.000 1.083 52 G CA -0.091 45.113 45.100 0.174 0.000 0.826 52 G HN 0.674 nan 8.290 nan 0.000 0.493 53 K N -0.441 120.047 120.400 0.147 0.000 2.147 53 K HA -0.088 4.228 4.320 -0.006 0.000 0.205 53 K C 2.366 178.924 176.600 -0.070 0.000 1.049 53 K CA 1.586 57.746 56.287 -0.212 0.000 0.936 53 K CB 0.023 32.162 32.500 -0.601 0.000 0.722 53 K HN 0.507 nan 8.250 nan 0.000 0.446 54 K N 0.489 120.901 120.400 0.020 0.000 2.099 54 K HA 0.046 4.362 4.320 -0.006 0.000 0.203 54 K C 2.111 178.774 176.600 0.106 0.000 1.047 54 K CA 0.768 57.090 56.287 0.057 0.000 0.963 54 K CB 0.016 32.538 32.500 0.037 0.000 0.759 54 K HN 0.045 nan 8.250 nan 0.000 0.451 55 A N 0.971 123.862 122.820 0.119 0.000 2.019 55 A HA -0.015 4.301 4.320 -0.006 0.000 0.219 55 A C 1.463 179.166 177.584 0.198 0.000 1.164 55 A CA 1.022 53.137 52.037 0.130 0.000 0.644 55 A CB -0.217 18.846 19.000 0.104 0.000 0.805 55 A HN 0.337 nan 8.150 nan 0.000 0.449 56 L N -1.081 120.319 121.223 0.293 0.000 3.141 56 L HA 0.197 4.533 4.340 -0.006 0.000 0.267 56 L C 1.537 178.671 176.870 0.439 0.000 1.281 56 L CA -0.159 54.957 54.840 0.459 0.000 1.037 56 L CB 0.219 42.615 42.059 0.562 0.000 1.407 56 L HN 0.352 nan 8.230 nan 0.000 0.566 57 K N 1.564 122.112 120.400 0.248 0.000 2.074 57 K HA -0.172 4.144 4.320 -0.006 0.000 0.209 57 K C -0.704 175.958 176.600 0.104 0.000 1.048 57 K CA 1.724 58.116 56.287 0.176 0.000 0.926 57 K CB -0.378 32.200 32.500 0.130 0.000 0.713 57 K HN 0.194 nan 8.250 nan 0.000 0.444 58 P HA -0.141 nan 4.420 nan 0.000 0.216 58 P C 0.515 177.673 177.300 -0.237 0.000 1.150 58 P CA 1.300 64.288 63.100 -0.186 0.000 0.837 58 P CB -0.037 31.437 31.700 -0.376 0.000 0.786 59 Y N -2.850 117.536 120.300 0.143 0.000 2.286 59 Y HA -0.135 4.412 4.550 -0.006 0.000 0.293 59 Y C 2.545 178.469 175.900 0.041 0.000 1.124 59 Y CA 0.851 59.061 58.100 0.183 0.000 1.178 59 Y CB -1.459 37.214 38.460 0.355 0.000 1.010 59 Y HN -0.060 nan 8.280 nan 0.000 0.536 60 Y N 1.619 121.763 120.300 -0.260 0.000 2.145 60 Y HA -0.249 4.297 4.550 -0.007 0.000 0.286 60 Y C 1.782 177.466 175.900 -0.361 0.000 1.145 60 Y CA 1.753 59.359 58.100 -0.823 0.000 1.148 60 Y CB -0.619 37.231 38.460 -1.017 0.000 0.981 60 Y HN 0.078 nan 8.280 nan 0.000 0.507 61 D N 0.189 120.409 120.400 -0.300 0.000 2.123 61 D HA -0.203 4.433 4.640 -0.006 0.000 0.196 61 D C 2.193 178.254 176.300 -0.398 0.000 0.992 61 D CA 1.519 55.330 54.000 -0.315 0.000 0.833 61 D CB -0.680 40.133 40.800 0.022 0.000 0.954 61 D HN 0.407 nan 8.370 nan 0.000 0.455 62 L N 0.263 121.345 121.223 -0.236 0.000 1.994 62 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 62 L C 2.117 178.835 176.870 -0.253 0.000 1.071 62 L CA 1.301 56.020 54.840 -0.202 0.000 0.745 62 L CB -0.596 41.422 42.059 -0.068 0.000 0.892 62 L HN -0.027 nan 8.230 nan 0.000 0.431 63 I N -0.417 120.048 120.570 -0.176 0.000 2.252 63 I HA -0.176 3.990 4.170 -0.006 0.000 0.245 63 I C 2.407 178.354 176.117 -0.283 0.000 1.102 63 I CA 1.560 62.779 61.300 -0.135 0.000 1.385 63 I CB -0.651 37.379 38.000 0.050 0.000 1.064 63 I HN 0.286 nan 8.210 nan 0.000 0.414 64 A N 0.019 122.504 122.820 -0.558 0.000 1.902 64 A HA -0.273 4.043 4.320 -0.006 0.000 0.217 64 A C 2.197 179.409 177.584 -0.620 0.000 1.181 64 A CA 2.213 53.835 52.037 -0.692 0.000 0.623 64 A CB -1.098 17.137 19.000 -1.274 0.000 0.818 64 A HN 0.590 nan 8.150 nan 0.000 0.443 65 N N -0.182 118.120 118.700 -0.663 0.000 2.171 65 N HA -0.025 4.711 4.740 -0.006 0.000 0.184 65 N C 1.495 176.863 175.510 -0.237 0.000 1.021 65 N CA 1.480 54.296 53.050 -0.391 0.000 0.854 65 N CB -0.319 38.000 38.487 -0.280 0.000 0.994 65 N HN 0.475 nan 8.380 nan 0.000 0.426 66 I N 0.330 120.714 120.570 -0.310 0.000 2.286 66 I HA -0.213 3.954 4.170 -0.006 0.000 0.248 66 I C 2.282 178.272 176.117 -0.211 0.000 1.115 66 I CA 0.908 61.981 61.300 -0.379 0.000 1.392 66 I CB -0.448 37.157 38.000 -0.659 0.000 1.065 66 I HN 0.211 nan 8.210 nan 0.000 0.418 67 A N 0.747 123.513 122.820 -0.090 0.000 1.892 67 A HA -0.251 4.066 4.320 -0.006 0.000 0.218 67 A C 2.390 179.896 177.584 -0.131 0.000 1.188 67 A CA 2.694 54.719 52.037 -0.019 0.000 0.631 67 A CB -1.188 17.795 19.000 -0.030 0.000 0.822 67 A HN 0.409 nan 8.150 nan 0.000 0.447 68 T N -0.662 113.815 114.554 -0.129 0.000 2.746 68 T HA -0.157 4.189 4.350 -0.006 0.000 0.267 68 T C 1.839 176.261 174.700 -0.463 0.000 1.039 68 T CA 1.499 63.516 62.100 -0.137 0.000 1.142 68 T CB -0.257 68.615 68.868 0.007 0.000 0.866 68 T HN 0.724 nan 8.240 nan 0.000 0.444 69 E N 0.811 120.636 120.200 -0.626 0.000 2.085 69 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 69 E C 2.040 178.196 176.600 -0.741 0.000 0.994 69 E CA 1.023 56.876 56.400 -0.912 0.000 0.801 69 E CB 0.049 29.463 29.700 -0.476 0.000 0.743 69 E HN 0.359 nan 8.360 nan 0.000 0.453 70 E N 0.477 120.367 120.200 -0.516 0.000 2.265 70 E HA -0.166 4.180 4.350 -0.006 0.000 0.196 70 E C 2.244 178.670 176.600 -0.290 0.000 0.996 70 E CA 0.487 56.630 56.400 -0.428 0.000 0.832 70 E CB -0.152 29.424 29.700 -0.206 0.000 0.756 70 E HN 0.432 nan 8.360 nan 0.000 0.491 71 L N 0.210 121.261 121.223 -0.287 0.000 2.012 71 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 71 L C 2.472 179.248 176.870 -0.156 0.000 1.073 71 L CA 1.539 56.247 54.840 -0.219 0.000 0.748 71 L CB -0.721 41.201 42.059 -0.228 0.000 0.891 71 L HN 0.192 nan 8.230 nan 0.000 0.431 72 G N -1.910 106.778 108.800 -0.187 0.000 2.471 72 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.219 72 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.219 72 G C 1.238 176.208 174.900 0.116 0.000 1.125 72 G CA 0.401 45.469 45.100 -0.053 0.000 0.775 72 G HN 0.509 nan 8.290 nan 0.000 0.548 73 H N 0.239 119.265 119.070 -0.074 0.000 2.403 73 H HA 0.007 4.560 4.556 -0.006 0.000 0.298 73 H C 2.681 177.983 175.328 -0.045 0.000 1.059 73 H CA 0.882 56.910 56.048 -0.033 0.000 1.363 73 H CB 0.055 29.810 29.762 -0.013 0.000 1.410 73 H HN 0.507 nan 8.280 nan 0.000 0.528 74 I N -0.037 120.563 120.570 0.050 0.000 2.264 74 I HA -0.212 3.954 4.170 -0.006 0.000 0.248 74 I C 2.318 178.431 176.117 -0.006 0.000 1.111 74 I CA 1.718 63.010 61.300 -0.014 0.000 1.382 74 I CB -0.310 37.638 38.000 -0.088 0.000 1.060 74 I HN 0.209 nan 8.210 nan 0.000 0.418 75 E N 1.193 121.391 120.200 -0.003 0.000 2.051 75 E HA -0.262 4.085 4.350 -0.006 0.000 0.192 75 E C 2.227 178.835 176.600 0.013 0.000 0.991 75 E CA 1.630 58.032 56.400 0.003 0.000 0.799 75 E CB -0.109 29.591 29.700 -0.000 0.000 0.748 75 E HN 0.536 nan 8.360 nan 0.000 0.449 76 L N 0.385 121.621 121.223 0.021 0.000 2.056 76 L HA -0.134 4.202 4.340 -0.006 0.000 0.207 76 L C 2.274 179.135 176.870 -0.015 0.000 1.078 76 L CA 1.253 56.092 54.840 -0.001 0.000 0.749 76 L CB -0.306 41.748 42.059 -0.009 0.000 0.901 76 L HN 0.042 nan 8.230 nan 0.000 0.433 77 V N -0.110 119.803 119.914 -0.003 0.000 2.358 77 V HA -0.243 3.873 4.120 -0.006 0.000 0.246 77 V C 2.776 178.863 176.094 -0.012 0.000 1.047 77 V CA 1.464 63.761 62.300 -0.006 0.000 1.035 77 V CB -1.370 30.459 31.823 0.010 0.000 0.658 77 V HN 0.577 nan 8.190 nan 0.000 0.452 78 A N 0.264 123.082 122.820 -0.003 0.000 1.908 78 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 78 A C 2.437 180.016 177.584 -0.008 0.000 1.181 78 A CA 2.191 54.228 52.037 0.000 0.000 0.627 78 A CB -0.814 18.193 19.000 0.010 0.000 0.818 78 A HN 0.580 nan 8.150 nan 0.000 0.445 79 A N -1.076 121.741 122.820 -0.005 0.000 1.933 79 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 79 A C 2.293 179.765 177.584 -0.187 0.000 1.175 79 A CA 2.300 54.323 52.037 -0.023 0.000 0.628 79 A CB -1.203 17.806 19.000 0.015 0.000 0.814 79 A HN 0.449 nan 8.150 nan 0.000 0.444 80 T N 0.346 114.815 114.554 -0.141 0.000 2.708 80 T HA -0.095 4.252 4.350 -0.006 0.000 0.266 80 T C 1.807 176.406 174.700 -0.169 0.000 1.037 80 T CA 1.535 63.535 62.100 -0.167 0.000 1.146 80 T CB -0.415 68.402 68.868 -0.086 0.000 0.865 80 T HN 0.430 nan 8.240 nan 0.000 0.435 81 I N 1.701 122.205 120.570 -0.109 0.000 2.163 81 I HA -0.222 3.945 4.170 -0.006 0.000 0.243 81 I C 2.429 178.454 176.117 -0.154 0.000 1.085 81 I CA 1.034 62.266 61.300 -0.113 0.000 1.347 81 I CB -0.413 37.546 38.000 -0.069 0.000 1.044 81 I HN 0.174 nan 8.210 nan 0.000 0.408 82 N N 0.472 119.104 118.700 -0.114 0.000 2.166 82 N HA -0.136 4.600 4.740 -0.006 0.000 0.186 82 N C 2.019 177.487 175.510 -0.070 0.000 1.019 82 N CA 1.429 54.468 53.050 -0.018 0.000 0.856 82 N CB -0.380 38.212 38.487 0.174 0.000 0.993 82 N HN 0.234 nan 8.380 nan 0.000 0.426 83 S N 1.097 116.500 115.700 -0.496 0.000 2.370 83 S HA -0.004 4.462 4.470 -0.006 0.000 0.226 83 S C 2.064 176.526 174.600 -0.231 0.000 1.033 83 S CA 0.708 58.490 58.200 -0.698 0.000 1.011 83 S CB -0.226 62.466 63.200 -0.846 0.000 0.852 83 S HN 0.266 nan 8.310 nan 0.000 0.457 84 L N 0.635 121.753 121.223 -0.176 0.000 2.275 84 L HA 0.041 4.377 4.340 -0.006 0.000 0.215 84 L C 1.749 178.596 176.870 -0.039 0.000 1.119 84 L CA 0.786 55.572 54.840 -0.090 0.000 0.790 84 L CB -0.319 41.693 42.059 -0.078 0.000 0.919 84 L HN 0.272 nan 8.230 nan 0.000 0.443 85 L N -0.616 120.573 121.223 -0.056 0.000 2.585 85 L HA 0.229 4.565 4.340 -0.006 0.000 0.226 85 L C 1.181 178.091 176.870 0.067 0.000 1.113 85 L CA -0.488 54.340 54.840 -0.020 0.000 0.876 85 L CB -0.100 41.831 42.059 -0.214 0.000 1.072 85 L HN 0.072 nan 8.230 nan 0.000 0.468 86 A N 0.513 123.388 122.820 0.092 0.000 2.409 86 A HA 0.089 4.405 4.320 -0.006 0.000 0.267 86 A C 1.294 178.937 177.584 0.097 0.000 1.127 86 A CA -0.115 52.007 52.037 0.143 0.000 0.795 86 A CB 0.526 19.704 19.000 0.297 0.000 1.061 86 A HN 0.205 nan 8.150 nan 0.000 0.502 87 K N 1.977 122.424 120.400 0.078 0.000 2.031 87 K HA -0.057 4.260 4.320 -0.006 0.000 0.205 87 K C -0.018 176.595 176.600 0.022 0.000 1.049 87 K CA 1.682 57.989 56.287 0.034 0.000 0.939 87 K CB -0.056 32.459 32.500 0.025 0.000 0.717 87 K HN 0.828 nan 8.250 nan 0.000 0.438 88 N N 1.857 120.575 118.700 0.030 0.000 2.696 88 N HA 0.211 4.947 4.740 -0.006 0.000 0.308 88 N C -2.758 172.772 175.510 0.034 0.000 1.915 88 N CA -1.390 51.674 53.050 0.023 0.000 0.906 88 N CB 1.499 39.991 38.487 0.008 0.000 1.284 88 N HN 0.144 nan 8.380 nan 0.000 0.488 89 P HA 0.006 nan 4.420 nan 0.000 0.264 89 P C 0.841 178.140 177.300 -0.001 0.000 1.183 89 P CA 0.798 63.942 63.100 0.074 0.000 0.763 89 P CB 0.535 32.394 31.700 0.266 0.000 0.807 90 G N 2.157 110.890 108.800 -0.111 0.000 2.393 90 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.299 90 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.299 90 G C -0.029 174.843 174.900 -0.047 0.000 0.990 90 G CA 0.433 45.474 45.100 -0.097 0.000 1.118 90 G HN 0.828 nan 8.290 nan 0.000 0.513 91 K N -0.098 120.283 120.400 -0.031 0.000 2.601 91 K HA 0.351 4.667 4.320 -0.006 0.000 0.249 91 K C -0.049 176.568 176.600 0.029 0.000 0.966 91 K CA -0.818 55.467 56.287 -0.004 0.000 0.827 91 K CB 0.943 33.452 32.500 0.015 0.000 1.178 91 K HN -0.071 nan 8.250 nan 0.000 0.437 92 D N 2.164 122.571 120.400 0.010 0.000 2.277 92 D HA -0.002 4.634 4.640 -0.006 0.000 0.208 92 D C -0.069 176.325 176.300 0.157 0.000 0.962 92 D CA 0.709 54.732 54.000 0.039 0.000 0.865 92 D CB 0.214 40.939 40.800 -0.125 0.000 0.939 92 D HN 0.303 nan 8.370 nan 0.000 0.510 93 L N 0.803 122.100 121.223 0.123 0.000 2.580 93 L HA 0.239 4.575 4.340 -0.006 0.000 0.266 93 L C -1.163 175.801 176.870 0.156 0.000 0.955 93 L CA -0.586 54.314 54.840 0.101 0.000 0.886 93 L CB 1.784 43.839 42.059 -0.007 0.000 1.263 93 L HN -0.121 nan 8.230 nan 0.000 0.406 94 E N 3.546 123.938 120.200 0.321 0.000 2.207 94 E HA 0.662 5.008 4.350 -0.006 0.000 0.270 94 E C -1.323 175.290 176.600 0.022 0.000 0.927 94 E CA -0.886 55.557 56.400 0.071 0.000 0.799 94 E CB 2.174 31.841 29.700 -0.054 0.000 1.172 94 E HN 0.493 nan 8.360 nan 0.000 0.404 95 E N 0.745 120.948 120.200 0.005 0.000 2.263 95 E HA 0.414 4.760 4.350 -0.006 0.000 0.264 95 E C 0.246 176.852 176.600 0.010 0.000 0.923 95 E CA -0.700 55.710 56.400 0.017 0.000 0.802 95 E CB 1.798 31.523 29.700 0.041 0.000 1.228 95 E HN 0.939 nan 8.360 nan 0.000 0.417 96 G N 0.557 109.370 108.800 0.023 0.000 2.176 96 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.253 96 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.253 96 G C 0.251 175.179 174.900 0.047 0.000 0.979 96 G CA 0.166 45.287 45.100 0.035 0.000 0.641 96 G HN 0.324 nan 8.290 nan 0.000 0.530 97 V N 1.514 121.453 119.914 0.041 0.000 2.521 97 V HA 0.441 4.557 4.120 -0.006 0.000 0.286 97 V C 0.175 176.381 176.094 0.186 0.000 1.034 97 V CA 0.165 62.516 62.300 0.085 0.000 1.045 97 V CB 1.657 33.513 31.823 0.055 0.000 0.974 97 V HN 0.362 nan 8.190 nan 0.000 0.480 98 D N 6.674 127.167 120.400 0.154 0.000 2.414 98 D HA 0.385 5.022 4.640 -0.006 0.000 0.232 98 D C -1.803 174.581 176.300 0.140 0.000 1.070 98 D CA -2.240 51.861 54.000 0.168 0.000 0.839 98 D CB 2.398 43.263 40.800 0.108 0.000 1.079 98 D HN 0.164 nan 8.370 nan 0.000 0.521 99 P HA -0.068 nan 4.420 nan 0.000 0.219 99 P C 0.883 178.222 177.300 0.065 0.000 1.146 99 P CA 0.917 64.076 63.100 0.100 0.000 0.808 99 P CB 0.273 32.028 31.700 0.092 0.000 0.779 100 A N -0.147 122.709 122.820 0.061 0.000 2.168 100 A HA -0.069 4.247 4.320 -0.006 0.000 0.215 100 A C 1.953 179.559 177.584 0.036 0.000 1.152 100 A CA 1.465 53.527 52.037 0.042 0.000 0.716 100 A CB -1.152 17.871 19.000 0.038 0.000 0.794 100 A HN 0.319 nan 8.150 nan 0.000 0.465 101 S N -0.402 115.325 115.700 0.044 0.000 2.660 101 S HA 0.180 4.646 4.470 -0.006 0.000 0.227 101 S C 0.680 175.297 174.600 0.029 0.000 0.948 101 S CA 0.837 59.059 58.200 0.036 0.000 0.948 101 S CB -1.326 61.900 63.200 0.043 0.000 0.779 101 S HN 1.630 nan 8.310 nan 0.000 0.487 102 T N -0.065 114.502 114.554 0.022 0.000 3.704 102 T HA -0.091 4.255 4.350 -0.006 0.000 0.388 102 T C -0.943 173.764 174.700 0.012 0.000 0.763 102 T CA 0.650 62.754 62.100 0.006 0.000 2.005 102 T CB -2.356 66.511 68.868 -0.003 0.000 1.752 102 T HN 0.465 nan 8.240 nan 0.000 0.747 103 P HA 0.143 nan 4.420 nan 0.000 0.229 103 P C 1.255 178.593 177.300 0.063 0.000 1.160 103 P CA 0.473 63.603 63.100 0.050 0.000 0.777 103 P CB 0.087 31.815 31.700 0.047 0.000 0.814 104 L N -0.996 120.189 121.223 -0.063 0.000 2.791 104 L HA 0.304 4.640 4.340 -0.006 0.000 0.239 104 L C 2.295 178.885 176.870 -0.467 0.000 1.203 104 L CA -0.029 54.619 54.840 -0.320 0.000 1.002 104 L CB -0.529 41.347 42.059 -0.305 0.000 1.295 104 L HN -0.052 nan 8.230 nan 0.000 0.504 105 G N 1.486 110.175 108.800 -0.185 0.000 2.442 105 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.219 105 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.219 105 G C 1.380 176.155 174.900 -0.208 0.000 1.141 105 G CA 1.036 46.046 45.100 -0.149 0.000 0.763 105 G HN 0.541 nan 8.290 nan 0.000 0.554 106 F N 1.363 121.231 119.950 -0.137 0.000 2.202 106 F HA 0.143 4.666 4.527 -0.006 0.000 0.301 106 F C 2.537 178.213 175.800 -0.206 0.000 1.082 106 F CA 0.760 58.668 58.000 -0.152 0.000 1.313 106 F CB -0.729 38.175 39.000 -0.160 0.000 1.024 106 F HN 0.174 nan 8.300 nan 0.000 0.495 107 A N 0.591 122.617 122.820 -1.324 0.000 2.119 107 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 107 A C 2.305 179.643 177.584 -0.412 0.000 1.153 107 A CA 1.161 52.577 52.037 -1.036 0.000 0.692 107 A CB -0.839 17.285 19.000 -1.460 0.000 0.799 107 A HN 0.517 nan 8.150 nan 0.000 0.458 108 K N -0.351 119.866 120.400 -0.305 0.000 2.211 108 K HA -0.177 4.139 4.320 -0.006 0.000 0.204 108 K C 0.298 176.848 176.600 -0.084 0.000 1.047 108 K CA 1.656 57.854 56.287 -0.148 0.000 0.935 108 K CB -0.018 32.415 32.500 -0.112 0.000 0.728 108 K HN 0.395 nan 8.250 nan 0.000 0.452 109 D N 0.387 120.742 120.400 -0.075 0.000 2.398 109 D HA -0.001 4.635 4.640 -0.006 0.000 0.210 109 D C 0.435 176.740 176.300 0.007 0.000 1.094 109 D CA 0.109 54.096 54.000 -0.021 0.000 0.839 109 D CB 0.534 41.331 40.800 -0.005 0.000 0.963 109 D HN 0.100 nan 8.370 nan 0.000 0.506 110 V N -0.991 118.930 119.914 0.012 0.000 3.264 110 V HA 0.254 4.371 4.120 -0.006 0.000 0.304 110 V C 1.569 177.703 176.094 0.067 0.000 1.086 110 V CA -0.589 61.754 62.300 0.071 0.000 1.090 110 V CB 1.404 33.311 31.823 0.140 0.000 1.112 110 V HN -0.198 nan 8.190 nan 0.000 0.472 111 R N 0.553 121.101 120.500 0.080 0.000 2.073 111 R HA -0.041 4.295 4.340 -0.006 0.000 0.234 111 R C 0.849 177.175 176.300 0.043 0.000 1.134 111 R CA 1.649 57.781 56.100 0.052 0.000 0.952 111 R CB -0.240 30.088 30.300 0.047 0.000 0.850 111 R HN 0.839 nan 8.270 nan 0.000 0.433 112 N N 0.253 118.997 118.700 0.073 0.000 2.699 112 N HA 0.153 4.889 4.740 -0.006 0.000 0.232 112 N C -0.170 175.411 175.510 0.119 0.000 1.027 112 N CA -0.069 52.980 53.050 -0.001 0.000 0.920 112 N CB 1.519 39.888 38.487 -0.196 0.000 1.148 112 N HN 0.141 nan 8.380 nan 0.000 0.509 113 A N 2.844 125.723 122.820 0.099 0.000 2.014 113 A HA 0.061 4.378 4.320 -0.006 0.000 0.218 113 A C 2.047 179.730 177.584 0.166 0.000 1.163 113 A CA 1.325 53.462 52.037 0.166 0.000 0.652 113 A CB -0.341 18.702 19.000 0.070 0.000 0.808 113 A HN 0.633 nan 8.150 nan 0.000 0.449 114 A N -0.496 122.353 122.820 0.048 0.000 1.978 114 A HA -0.226 4.090 4.320 -0.006 0.000 0.220 114 A C 1.798 179.408 177.584 0.043 0.000 1.170 114 A CA 1.744 53.797 52.037 0.026 0.000 0.636 114 A CB -1.056 17.924 19.000 -0.033 0.000 0.810 114 A HN 0.754 nan 8.150 nan 0.000 0.448 115 H N -2.618 116.419 119.070 -0.054 0.000 2.426 115 H HA -0.180 4.372 4.556 -0.006 0.000 0.298 115 H C 1.216 176.248 175.328 -0.493 0.000 1.107 115 H CA 1.660 57.531 56.048 -0.296 0.000 1.298 115 H CB -0.117 29.368 29.762 -0.461 0.000 1.377 115 H HN 0.635 nan 8.280 nan 0.000 0.519 116 F N -1.552 118.484 119.950 0.143 0.000 2.717 116 F HA 0.167 4.690 4.527 -0.006 0.000 0.297 116 F C 1.664 177.487 175.800 0.038 0.000 1.113 116 F CA 0.102 58.138 58.000 0.060 0.000 1.319 116 F CB 0.469 39.458 39.000 -0.020 0.000 1.097 116 F HN 0.045 nan 8.300 nan 0.000 0.595 117 I N -0.829 119.844 120.570 0.172 0.000 2.962 117 I HA 0.073 4.240 4.170 -0.006 0.000 0.246 117 I C 2.483 178.661 176.117 0.102 0.000 1.091 117 I CA 0.865 62.240 61.300 0.124 0.000 1.469 117 I CB -0.682 37.377 38.000 0.099 0.000 1.324 117 I HN -0.038 nan 8.210 nan 0.000 0.461 118 A N 0.939 123.812 122.820 0.088 0.000 1.872 118 A HA 0.138 4.454 4.320 -0.006 0.000 0.214 118 A C 1.590 179.221 177.584 0.079 0.000 1.187 118 A CA 1.332 53.419 52.037 0.083 0.000 0.614 118 A CB -1.230 17.824 19.000 0.091 0.000 0.826 118 A HN 0.398 nan 8.150 nan 0.000 0.442 119 G N -1.552 107.287 108.800 0.066 0.000 2.507 119 G HA2 0.430 4.386 3.960 -0.006 0.000 0.271 119 G HA3 0.430 4.386 3.960 -0.006 0.000 0.271 119 G C 0.454 175.369 174.900 0.024 0.000 1.189 119 G CA 0.031 45.157 45.100 0.042 0.000 0.859 119 G HN 0.700 nan 8.290 nan 0.000 0.542 120 G N -0.397 108.417 108.800 0.025 0.000 3.636 120 G HA2 0.556 4.512 3.960 -0.006 0.000 0.260 120 G HA3 0.556 4.512 3.960 -0.006 0.000 0.260 120 G C 0.929 175.811 174.900 -0.030 0.000 1.014 120 G CA 0.816 45.935 45.100 0.031 0.000 1.797 120 G HN 1.933 nan 8.290 nan 0.000 0.637 121 A N 0.680 123.404 122.820 -0.161 0.000 2.519 121 A HA -0.131 4.185 4.320 -0.006 0.000 0.297 121 A C 0.558 177.994 177.584 -0.246 0.000 1.472 121 A CA 1.097 52.911 52.037 -0.371 0.000 0.739 121 A CB -2.121 16.816 19.000 -0.105 0.000 1.096 121 A HN 1.575 nan 8.150 nan 0.000 0.414 122 N N -1.520 117.047 118.700 -0.222 0.000 2.732 122 N HA 0.691 5.427 4.740 -0.006 0.000 0.259 122 N C -0.267 175.179 175.510 -0.107 0.000 1.402 122 N CA -0.220 52.753 53.050 -0.129 0.000 0.829 122 N CB 0.536 39.008 38.487 -0.025 0.000 1.495 122 N HN 1.023 nan 8.380 nan 0.000 0.511 123 S N -0.398 115.268 115.700 -0.056 0.000 2.573 123 S HA 0.436 4.902 4.470 -0.006 0.000 0.277 123 S C -0.121 174.537 174.600 0.097 0.000 1.346 123 S CA -0.437 57.779 58.200 0.027 0.000 1.034 123 S CB -0.206 63.007 63.200 0.021 0.000 0.879 123 S HN 0.514 nan 8.310 nan 0.000 0.528 124 L N 1.130 122.440 121.223 0.145 0.000 2.303 124 L HA 0.505 4.841 4.340 -0.006 0.000 0.256 124 L C -0.682 176.252 176.870 0.107 0.000 1.034 124 L CA -1.359 53.554 54.840 0.122 0.000 0.832 124 L CB 2.127 44.250 42.059 0.107 0.000 1.403 124 L HN 0.515 nan 8.230 nan 0.000 0.419 125 V N 2.289 122.293 119.914 0.149 0.000 2.056 125 V HA 0.296 4.412 4.120 -0.006 0.000 0.267 125 V C 0.049 176.272 176.094 0.215 0.000 1.535 125 V CA 0.051 62.452 62.300 0.169 0.000 1.475 125 V CB -0.827 31.103 31.823 0.178 0.000 1.441 125 V HN 0.696 nan 8.190 nan 0.000 0.500 126 M N 0.618 120.283 119.600 0.109 0.000 2.773 126 M HA 0.888 5.364 4.480 -0.006 0.000 0.270 126 M C -0.035 176.304 176.300 0.064 0.000 1.238 126 M CA -0.574 54.735 55.300 0.016 0.000 0.832 126 M CB 1.736 34.169 32.600 -0.278 0.000 1.672 126 M HN 0.180 nan 8.290 nan 0.000 0.480 127 G N -0.172 108.659 108.800 0.052 0.000 2.702 127 G HA2 0.640 4.596 3.960 -0.006 0.000 0.254 127 G HA3 0.640 4.596 3.960 -0.006 0.000 0.254 127 G C 0.416 175.325 174.900 0.015 0.000 1.380 127 G CA -0.392 44.748 45.100 0.066 0.000 1.042 127 G HN 1.011 nan 8.290 nan 0.000 0.557 128 A N -0.880 121.957 122.820 0.029 0.000 2.209 128 A HA 0.164 4.481 4.320 -0.006 0.000 0.212 128 A C 1.705 179.286 177.584 -0.006 0.000 1.158 128 A CA 0.956 53.001 52.037 0.013 0.000 0.742 128 A CB -0.192 18.820 19.000 0.019 0.000 0.790 128 A HN 0.337 nan 8.150 nan 0.000 0.472 129 M N -1.634 117.960 119.600 -0.010 0.000 2.356 129 M HA 0.217 4.693 4.480 -0.006 0.000 0.262 129 M C 1.313 177.586 176.300 -0.045 0.000 1.097 129 M CA 0.693 55.983 55.300 -0.017 0.000 0.991 129 M CB -0.305 32.297 32.600 0.002 0.000 1.450 129 M HN 0.683 nan 8.290 nan 0.000 0.495 130 G N 1.744 110.491 108.800 -0.087 0.000 2.159 130 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.256 130 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.256 130 G C 0.018 174.803 174.900 -0.191 0.000 0.977 130 G CA 0.437 45.442 45.100 -0.158 0.000 0.652 130 G HN 0.594 nan 8.290 nan 0.000 0.531 131 E N 1.555 121.701 120.200 -0.089 0.000 2.324 131 E HA 0.275 4.621 4.350 -0.006 0.000 0.271 131 E C -0.230 176.348 176.600 -0.037 0.000 1.028 131 E CA -0.390 55.995 56.400 -0.025 0.000 0.890 131 E CB 0.343 30.072 29.700 0.048 0.000 1.004 131 E HN 0.536 nan 8.360 nan 0.000 0.431 132 H N 2.350 121.454 119.070 0.056 0.000 2.652 132 H HA 0.104 4.656 4.556 -0.006 0.000 0.349 132 H C -0.508 174.887 175.328 0.112 0.000 1.099 132 H CA -0.240 55.863 56.048 0.092 0.000 1.417 132 H CB 0.416 30.213 29.762 0.059 0.000 1.457 132 H HN 0.649 nan 8.280 nan 0.000 0.568 133 W N 3.397 124.785 121.300 0.147 0.000 2.231 133 W HA 0.001 4.658 4.660 -0.005 0.000 0.341 133 W C -0.127 176.335 176.519 -0.095 0.000 1.298 133 W CA 0.417 57.829 57.345 0.111 0.000 1.266 133 W CB 0.313 29.856 29.460 0.137 0.000 1.172 133 W HN 0.521 nan 8.180 nan 0.000 0.568 134 N N 2.786 120.707 118.700 -1.298 0.000 2.242 134 N HA 0.227 4.963 4.740 -0.006 0.000 0.292 134 N C 0.691 175.236 175.510 -1.608 0.000 1.125 134 N CA 0.101 52.471 53.050 -1.132 0.000 0.783 134 N CB 1.840 39.652 38.487 -1.125 0.000 1.558 134 N HN 0.677 nan 8.380 nan 0.000 0.472 135 G N 0.874 109.169 108.800 -0.842 0.000 2.535 135 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.218 135 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.218 135 G C 0.923 175.548 174.900 -0.459 0.000 1.122 135 G CA 0.460 45.219 45.100 -0.567 0.000 0.769 135 G HN 0.747 nan 8.290 nan 0.000 0.549 136 E N -0.593 119.306 120.200 -0.501 0.000 2.511 136 E HA -0.017 4.329 4.350 -0.006 0.000 0.196 136 E C 1.005 177.498 176.600 -0.178 0.000 1.066 136 E CA -0.074 56.147 56.400 -0.298 0.000 0.871 136 E CB 0.003 29.555 29.700 -0.247 0.000 0.863 136 E HN 0.556 nan 8.360 nan 0.000 0.520 137 Y N -0.675 119.378 120.300 -0.411 0.000 2.583 137 Y HA 0.025 4.572 4.550 -0.004 0.000 0.293 137 Y C 0.611 176.474 175.900 -0.061 0.000 1.157 137 Y CA -0.047 57.870 58.100 -0.304 0.000 1.315 137 Y CB -0.103 38.058 38.460 -0.497 0.000 1.021 137 Y HN -0.192 nan 8.280 nan 0.000 0.536 138 V N 0.930 120.897 119.914 0.088 0.000 2.481 138 V HA 0.148 4.264 4.120 -0.006 0.000 0.286 138 V C -0.764 175.425 176.094 0.158 0.000 1.042 138 V CA -0.889 61.502 62.300 0.152 0.000 0.928 138 V CB 1.457 33.320 31.823 0.066 0.000 0.986 138 V HN 0.002 nan 8.190 nan 0.000 0.462 139 F N 3.949 123.936 119.950 0.061 0.000 2.403 139 F HA 0.593 5.117 4.527 -0.005 0.000 0.355 139 F C 0.096 175.930 175.800 0.058 0.000 1.119 139 F CA -0.106 57.887 58.000 -0.012 0.000 1.007 139 F CB 1.707 40.596 39.000 -0.184 0.000 1.194 139 F HN 0.432 nan 8.300 nan 0.000 0.443 140 T N 3.651 117.955 114.554 -0.418 0.000 3.135 140 T HA 0.180 4.526 4.350 -0.006 0.000 0.357 140 T C 0.583 175.048 174.700 -0.390 0.000 1.112 140 T CA 0.250 62.206 62.100 -0.240 0.000 1.290 140 T CB 0.042 68.913 68.868 0.006 0.000 1.018 140 T HN 0.695 nan 8.240 nan 0.000 0.527 141 S N 1.967 117.329 115.700 -0.564 0.000 2.501 141 S HA 0.336 4.802 4.470 -0.006 0.000 0.220 141 S C 2.073 176.555 174.600 -0.195 0.000 0.997 141 S CA 0.886 58.818 58.200 -0.447 0.000 0.919 141 S CB -0.239 62.697 63.200 -0.439 0.000 0.778 141 S HN 1.607 nan 8.310 nan 0.000 0.523 142 G N 1.769 110.487 108.800 -0.135 0.000 2.234 142 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.260 142 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.260 142 G C 0.016 174.844 174.900 -0.120 0.000 0.987 142 G CA 0.259 45.296 45.100 -0.105 0.000 0.625 142 G HN 0.689 nan 8.290 nan 0.000 0.532 143 N N 0.758 119.407 118.700 -0.085 0.000 2.414 143 N HA 0.358 5.094 4.740 -0.006 0.000 0.256 143 N C 1.456 176.934 175.510 -0.053 0.000 1.029 143 N CA -0.222 52.789 53.050 -0.065 0.000 0.948 143 N CB 1.244 39.720 38.487 -0.019 0.000 1.102 143 N HN 0.170 nan 8.380 nan 0.000 0.496 144 L N 6.104 127.258 121.223 -0.116 0.000 1.989 144 L HA -0.080 4.256 4.340 -0.006 0.000 0.211 144 L C 1.916 178.769 176.870 -0.027 0.000 1.071 144 L CA 1.728 56.504 54.840 -0.108 0.000 0.749 144 L CB -0.382 41.561 42.059 -0.194 0.000 0.890 144 L HN 0.687 nan 8.230 nan 0.000 0.431 145 I N -1.275 119.273 120.570 -0.038 0.000 2.252 145 I HA -0.270 3.896 4.170 -0.006 0.000 0.245 145 I C 2.348 178.493 176.117 0.047 0.000 1.102 145 I CA 1.037 62.331 61.300 -0.010 0.000 1.385 145 I CB -0.351 37.633 38.000 -0.028 0.000 1.064 145 I HN 0.329 nan 8.210 nan 0.000 0.414 146 L N 0.859 122.127 121.223 0.074 0.000 2.012 146 L HA -0.255 4.081 4.340 -0.006 0.000 0.210 146 L C 1.930 178.951 176.870 0.252 0.000 1.073 146 L CA 2.052 56.982 54.840 0.150 0.000 0.748 146 L CB -0.753 41.418 42.059 0.186 0.000 0.891 146 L HN 0.175 nan 8.230 nan 0.000 0.431 147 D N -0.615 119.946 120.400 0.269 0.000 2.117 147 D HA -0.177 4.459 4.640 -0.006 0.000 0.197 147 D C 2.332 178.749 176.300 0.194 0.000 0.987 147 D CA 1.550 55.749 54.000 0.331 0.000 0.829 147 D CB -0.211 40.722 40.800 0.223 0.000 0.961 147 D HN 0.357 nan 8.370 nan 0.000 0.460 148 L N 0.088 121.371 121.223 0.100 0.000 2.093 148 L HA -0.132 4.204 4.340 -0.006 0.000 0.208 148 L C 2.348 179.265 176.870 0.078 0.000 1.085 148 L CA 0.319 55.175 54.840 0.026 0.000 0.755 148 L CB -0.278 41.828 42.059 0.079 0.000 0.904 148 L HN 0.080 nan 8.230 nan 0.000 0.435 149 L N -0.696 120.592 121.223 0.109 0.000 2.012 149 L HA -0.289 4.047 4.340 -0.006 0.000 0.210 149 L C 2.617 179.615 176.870 0.213 0.000 1.073 149 L CA 1.891 56.811 54.840 0.133 0.000 0.748 149 L CB -0.869 41.236 42.059 0.076 0.000 0.891 149 L HN 0.268 nan 8.230 nan 0.000 0.431 150 H N -0.592 118.516 119.070 0.063 0.000 2.352 150 H HA -0.171 4.382 4.556 -0.005 0.000 0.299 150 H C 1.746 177.187 175.328 0.188 0.000 1.097 150 H CA 1.892 57.977 56.048 0.062 0.000 1.311 150 H CB 0.276 29.940 29.762 -0.164 0.000 1.377 150 H HN 0.442 nan 8.280 nan 0.000 0.504 151 N N 0.344 119.085 118.700 0.069 0.000 2.188 151 N HA -0.141 4.596 4.740 -0.006 0.000 0.184 151 N C 1.823 177.349 175.510 0.027 0.000 1.018 151 N CA 0.745 53.749 53.050 -0.076 0.000 0.858 151 N CB -0.796 37.291 38.487 -0.667 0.000 0.989 151 N HN 0.317 nan 8.380 nan 0.000 0.426 152 F N 1.028 120.975 119.950 -0.005 0.000 2.075 152 F HA -0.180 4.343 4.527 -0.007 0.000 0.297 152 F C 2.191 178.032 175.800 0.068 0.000 1.113 152 F CA 1.109 59.184 58.000 0.125 0.000 1.218 152 F CB -0.533 38.551 39.000 0.141 0.000 0.984 152 F HN -0.019 nan 8.300 nan 0.000 0.472 153 F N 0.593 120.588 119.950 0.075 0.000 2.095 153 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 153 F C 2.048 177.717 175.800 -0.219 0.000 1.104 153 F CA 1.887 59.830 58.000 -0.094 0.000 1.232 153 F CB -0.991 37.971 39.000 -0.063 0.000 0.987 153 F HN 0.093 nan 8.300 nan 0.000 0.475 154 L N 0.806 121.742 121.223 -0.479 0.000 2.012 154 L HA -0.204 4.132 4.340 -0.006 0.000 0.210 154 L C 2.386 179.052 176.870 -0.340 0.000 1.073 154 L CA 1.969 56.545 54.840 -0.440 0.000 0.748 154 L CB -0.891 41.069 42.059 -0.164 0.000 0.891 154 L HN 0.129 nan 8.230 nan 0.000 0.431 155 E N -0.423 119.674 120.200 -0.171 0.000 2.077 155 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 155 E C 2.253 178.688 176.600 -0.276 0.000 0.989 155 E CA 1.853 58.187 56.400 -0.109 0.000 0.800 155 E CB -0.548 29.175 29.700 0.038 0.000 0.746 155 E HN 0.629 nan 8.360 nan 0.000 0.452 156 V N -1.142 118.513 119.914 -0.431 0.000 2.591 156 V HA 0.062 4.179 4.120 -0.006 0.000 0.249 156 V C 2.319 178.131 176.094 -0.471 0.000 1.053 156 V CA 1.392 63.449 62.300 -0.406 0.000 1.068 156 V CB -0.723 30.859 31.823 -0.401 0.000 0.689 156 V HN 0.117 nan 8.190 nan 0.000 0.462 157 A N 1.030 123.379 122.820 -0.785 0.000 1.898 157 A HA 0.090 4.406 4.320 -0.006 0.000 0.216 157 A C 2.511 179.638 177.584 -0.762 0.000 1.181 157 A CA 2.277 53.707 52.037 -1.011 0.000 0.620 157 A CB -1.106 16.718 19.000 -1.960 0.000 0.819 157 A HN 0.919 nan 8.150 nan 0.000 0.442 158 A N -0.330 122.170 122.820 -0.532 0.000 1.902 158 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 158 A C 2.271 179.769 177.584 -0.144 0.000 1.181 158 A CA 1.761 53.651 52.037 -0.245 0.000 0.623 158 A CB -0.544 18.400 19.000 -0.093 0.000 0.818 158 A HN 0.546 nan 8.150 nan 0.000 0.443 159 R N -0.742 119.658 120.500 -0.167 0.000 2.091 159 R HA -0.135 4.201 4.340 -0.006 0.000 0.238 159 R C 2.118 178.376 176.300 -0.070 0.000 1.136 159 R CA 2.081 58.114 56.100 -0.111 0.000 0.959 159 R CB -0.655 29.563 30.300 -0.136 0.000 0.856 159 R HN 0.505 nan 8.270 nan 0.000 0.437 160 T N 0.200 114.697 114.554 -0.095 0.000 2.720 160 T HA -0.140 4.206 4.350 -0.006 0.000 0.268 160 T C 1.445 176.209 174.700 0.106 0.000 1.037 160 T CA 1.668 63.759 62.100 -0.015 0.000 1.144 160 T CB -0.394 68.449 68.868 -0.041 0.000 0.864 160 T HN 0.421 nan 8.240 nan 0.000 0.444 161 H N 1.265 120.288 119.070 -0.078 0.000 2.353 161 H HA 0.086 4.638 4.556 -0.006 0.000 0.300 161 H C 2.336 177.668 175.328 0.007 0.000 1.090 161 H CA 0.966 57.004 56.048 -0.016 0.000 1.327 161 H CB -0.215 29.560 29.762 0.021 0.000 1.383 161 H HN 0.333 nan 8.280 nan 0.000 0.508 162 K N 0.126 120.601 120.400 0.125 0.000 2.063 162 K HA -0.105 4.211 4.320 -0.006 0.000 0.208 162 K C 2.264 178.916 176.600 0.087 0.000 1.048 162 K CA 1.128 57.466 56.287 0.084 0.000 0.928 162 K CB -0.218 32.301 32.500 0.031 0.000 0.713 162 K HN 0.146 nan 8.250 nan 0.000 0.442 163 L N 0.533 121.783 121.223 0.045 0.000 2.012 163 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 163 L C 2.516 179.445 176.870 0.099 0.000 1.073 163 L CA 1.435 56.298 54.840 0.038 0.000 0.748 163 L CB -0.330 41.723 42.059 -0.011 0.000 0.891 163 L HN 0.147 nan 8.230 nan 0.000 0.431 164 R N -0.840 119.698 120.500 0.063 0.000 2.075 164 R HA -0.110 4.227 4.340 -0.006 0.000 0.232 164 R C 2.224 178.558 176.300 0.056 0.000 1.126 164 R CA 1.125 57.251 56.100 0.042 0.000 0.963 164 R CB -0.458 29.833 30.300 -0.015 0.000 0.858 164 R HN 0.163 nan 8.270 nan 0.000 0.435 165 V N 0.208 120.161 119.914 0.065 0.000 2.427 165 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 165 V C 1.891 178.035 176.094 0.084 0.000 1.051 165 V CA 1.623 63.959 62.300 0.059 0.000 1.048 165 V CB -0.597 31.263 31.823 0.062 0.000 0.666 165 V HN 0.309 nan 8.190 nan 0.000 0.456 166 Y N 1.544 121.848 120.300 0.006 0.000 2.151 166 Y HA -0.284 4.262 4.550 -0.007 0.000 0.284 166 Y C 2.444 178.346 175.900 0.003 0.000 1.166 166 Y CA 2.201 60.306 58.100 0.007 0.000 1.163 166 Y CB -0.098 38.368 38.460 0.010 0.000 0.974 166 Y HN 0.365 nan 8.280 nan 0.000 0.511 167 E N -0.636 119.662 120.200 0.163 0.000 2.478 167 E HA -0.136 4.211 4.350 -0.006 0.000 0.198 167 E C 1.806 178.400 176.600 -0.009 0.000 1.046 167 E CA 0.793 57.239 56.400 0.076 0.000 0.870 167 E CB -0.081 29.681 29.700 0.103 0.000 0.818 167 E HN 0.629 nan 8.360 nan 0.000 0.527 168 M N -0.012 119.575 119.600 -0.023 0.000 2.534 168 M HA 0.015 4.492 4.480 -0.006 0.000 0.263 168 M C 0.636 176.900 176.300 -0.060 0.000 1.152 168 M CA 0.602 55.883 55.300 -0.031 0.000 1.145 168 M CB 0.666 33.258 32.600 -0.013 0.000 1.333 168 M HN -0.062 nan 8.290 nan 0.000 0.477 169 T N -1.850 112.640 114.554 -0.106 0.000 2.809 169 T HA 0.307 4.653 4.350 -0.006 0.000 0.284 169 T C -0.126 174.459 174.700 -0.192 0.000 0.992 169 T CA -0.894 61.138 62.100 -0.114 0.000 0.957 169 T CB 1.340 70.159 68.868 -0.082 0.000 0.942 169 T HN 0.160 nan 8.240 nan 0.000 0.439 170 D N 1.850 122.163 120.400 -0.144 0.000 2.349 170 D HA 0.023 4.659 4.640 -0.006 0.000 0.214 170 D C -0.244 175.984 176.300 -0.121 0.000 1.063 170 D CA -0.391 53.517 54.000 -0.154 0.000 0.847 170 D CB -0.462 40.275 40.800 -0.105 0.000 0.933 170 D HN 0.514 nan 8.370 nan 0.000 0.513 171 N N 2.066 120.705 118.700 -0.102 0.000 2.475 171 N HA 0.133 4.869 4.740 -0.006 0.000 0.267 171 N C -1.892 173.576 175.510 -0.069 0.000 1.169 171 N CA -1.032 51.973 53.050 -0.075 0.000 0.947 171 N CB 1.122 39.570 38.487 -0.065 0.000 1.061 171 N HN -0.085 nan 8.380 nan 0.000 0.466 172 P HA -0.199 nan 4.420 nan 0.000 0.216 172 P C 1.434 178.725 177.300 -0.015 0.000 1.150 172 P CA 0.571 63.656 63.100 -0.026 0.000 0.843 172 P CB 0.295 31.984 31.700 -0.018 0.000 0.787 173 V N -0.148 119.742 119.914 -0.040 0.000 2.343 173 V HA -0.268 3.848 4.120 -0.006 0.000 0.247 173 V C 2.120 178.196 176.094 -0.029 0.000 1.051 173 V CA 2.465 64.734 62.300 -0.052 0.000 1.036 173 V CB -1.284 30.472 31.823 -0.111 0.000 0.654 173 V HN 0.074 nan 8.190 nan 0.000 0.451 174 A N -0.294 122.507 122.820 -0.032 0.000 1.898 174 A HA -0.152 4.164 4.320 -0.006 0.000 0.216 174 A C 2.308 179.922 177.584 0.049 0.000 1.181 174 A CA 1.569 53.601 52.037 -0.007 0.000 0.620 174 A CB -0.540 18.441 19.000 -0.032 0.000 0.819 174 A HN 0.561 nan 8.150 nan 0.000 0.442 175 R N -0.812 119.707 120.500 0.032 0.000 2.092 175 R HA -0.132 4.204 4.340 -0.006 0.000 0.231 175 R C 2.180 178.627 176.300 0.245 0.000 1.119 175 R CA 1.499 57.689 56.100 0.150 0.000 0.970 175 R CB -0.208 30.109 30.300 0.028 0.000 0.864 175 R HN 0.588 nan 8.270 nan 0.000 0.440 176 E N 0.921 121.222 120.200 0.168 0.000 2.047 176 E HA -0.167 4.179 4.350 -0.006 0.000 0.191 176 E C 1.911 178.649 176.600 0.229 0.000 0.987 176 E CA 1.127 57.666 56.400 0.231 0.000 0.799 176 E CB -0.110 29.684 29.700 0.155 0.000 0.752 176 E HN 0.061 nan 8.360 nan 0.000 0.449 177 M N 0.228 119.899 119.600 0.118 0.000 2.080 177 M HA -0.167 4.309 4.480 -0.006 0.000 0.260 177 M C 2.040 178.401 176.300 0.101 0.000 1.068 177 M CA 1.651 56.995 55.300 0.073 0.000 1.109 177 M CB -0.485 32.126 32.600 0.018 0.000 1.342 177 M HN 0.220 nan 8.290 nan 0.000 0.405 178 I N -0.112 120.540 120.570 0.136 0.000 2.252 178 I HA -0.167 3.999 4.170 -0.006 0.000 0.245 178 I C 2.598 178.780 176.117 0.109 0.000 1.102 178 I CA 1.158 62.535 61.300 0.128 0.000 1.385 178 I CB -1.081 37.049 38.000 0.217 0.000 1.064 178 I HN 0.407 nan 8.210 nan 0.000 0.414 179 G N 0.121 109.041 108.800 0.200 0.000 2.440 179 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.218 179 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.218 179 G C 1.644 176.679 174.900 0.225 0.000 1.154 179 G CA 0.839 46.062 45.100 0.206 0.000 0.767 179 G HN 0.341 nan 8.290 nan 0.000 0.552 180 Y N 1.071 121.374 120.300 0.005 0.000 2.145 180 Y HA 0.014 4.561 4.550 -0.007 0.000 0.286 180 Y C 2.560 178.323 175.900 -0.228 0.000 1.145 180 Y CA 1.328 59.202 58.100 -0.376 0.000 1.148 180 Y CB -0.225 37.851 38.460 -0.640 0.000 0.981 180 Y HN 0.098 nan 8.280 nan 0.000 0.507 181 L N -0.546 120.554 121.223 -0.205 0.000 2.291 181 L HA -0.166 4.170 4.340 -0.006 0.000 0.214 181 L C 2.260 178.994 176.870 -0.226 0.000 1.120 181 L CA 0.533 55.186 54.840 -0.312 0.000 0.799 181 L CB -0.483 41.430 42.059 -0.243 0.000 0.925 181 L HN 0.305 nan 8.230 nan 0.000 0.446 182 L N -0.903 120.235 121.223 -0.142 0.000 2.046 182 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 182 L C 2.502 179.289 176.870 -0.138 0.000 1.077 182 L CA 0.901 55.669 54.840 -0.120 0.000 0.747 182 L CB -0.461 41.540 42.059 -0.097 0.000 0.896 182 L HN 0.060 nan 8.230 nan 0.000 0.432 183 V N -0.548 119.276 119.914 -0.149 0.000 2.307 183 V HA -0.210 3.907 4.120 -0.006 0.000 0.245 183 V C 2.669 178.635 176.094 -0.212 0.000 1.045 183 V CA 1.417 63.649 62.300 -0.114 0.000 1.024 183 V CB -0.604 31.209 31.823 -0.017 0.000 0.651 183 V HN 0.401 nan 8.190 nan 0.000 0.449 184 R N 0.800 121.056 120.500 -0.406 0.000 2.096 184 R HA -0.066 4.270 4.340 -0.006 0.000 0.235 184 R C 2.405 178.366 176.300 -0.565 0.000 1.127 184 R CA 1.445 57.260 56.100 -0.474 0.000 0.968 184 R CB -1.495 28.523 30.300 -0.469 0.000 0.861 184 R HN 0.559 nan 8.270 nan 0.000 0.440 185 G N 0.061 108.650 108.800 -0.352 0.000 2.443 185 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.219 185 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.219 185 G C 1.593 176.395 174.900 -0.162 0.000 1.131 185 G CA 0.774 45.734 45.100 -0.232 0.000 0.775 185 G HN 0.458 nan 8.290 nan 0.000 0.547 186 G N 0.604 109.324 108.800 -0.135 0.000 2.418 186 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.217 186 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.217 186 G C 1.756 176.655 174.900 -0.002 0.000 1.158 186 G CA 1.154 46.225 45.100 -0.048 0.000 0.771 186 G HN 0.297 nan 8.290 nan 0.000 0.545 187 V N 0.522 120.389 119.914 -0.077 0.000 2.295 187 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 187 V C 2.437 178.439 176.094 -0.153 0.000 1.049 187 V CA 2.257 64.495 62.300 -0.105 0.000 1.024 187 V CB -0.860 30.804 31.823 -0.266 0.000 0.648 187 V HN 0.565 nan 8.190 nan 0.000 0.447 188 H N -0.205 118.733 119.070 -0.221 0.000 2.357 188 H HA -0.076 4.477 4.556 -0.006 0.000 0.301 188 H C 2.347 177.549 175.328 -0.209 0.000 1.082 188 H CA 1.014 56.863 56.048 -0.331 0.000 1.342 188 H CB -0.104 29.551 29.762 -0.179 0.000 1.389 188 H HN 0.473 nan 8.280 nan 0.000 0.511 189 A N 1.374 124.241 122.820 0.078 0.000 1.902 189 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 189 A C 2.571 180.309 177.584 0.257 0.000 1.181 189 A CA 1.464 53.552 52.037 0.085 0.000 0.623 189 A CB -0.927 17.985 19.000 -0.147 0.000 0.818 189 A HN 0.473 nan 8.150 nan 0.000 0.443 190 A N -0.232 122.727 122.820 0.231 0.000 1.902 190 A HA 0.154 4.470 4.320 -0.006 0.000 0.217 190 A C 2.497 180.324 177.584 0.404 0.000 1.181 190 A CA 2.136 54.385 52.037 0.353 0.000 0.623 190 A CB -0.966 18.289 19.000 0.425 0.000 0.818 190 A HN 1.041 nan 8.150 nan 0.000 0.443 191 A N -1.273 121.714 122.820 0.279 0.000 1.873 191 A HA -0.027 4.289 4.320 -0.006 0.000 0.215 191 A C 2.069 179.744 177.584 0.152 0.000 1.186 191 A CA 1.532 53.683 52.037 0.189 0.000 0.616 191 A CB -0.795 18.045 19.000 -0.266 0.000 0.823 191 A HN 0.540 nan 8.150 nan 0.000 0.442 192 Y N 0.334 120.763 120.300 0.214 0.000 2.293 192 Y HA -0.033 4.513 4.550 -0.005 0.000 0.291 192 Y C 2.742 178.797 175.900 0.259 0.000 1.137 192 Y CA 0.369 58.604 58.100 0.225 0.000 1.202 192 Y CB -1.243 37.355 38.460 0.230 0.000 0.990 192 Y HN 0.301 nan 8.280 nan 0.000 0.537 193 G N -0.150 108.943 108.800 0.489 0.000 2.418 193 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.217 193 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.217 193 G C 1.731 176.725 174.900 0.157 0.000 1.158 193 G CA 0.758 45.995 45.100 0.228 0.000 0.771 193 G HN 0.311 nan 8.290 nan 0.000 0.545 194 K N 0.555 121.082 120.400 0.213 0.000 2.097 194 K HA 0.053 4.369 4.320 -0.006 0.000 0.206 194 K C 2.930 179.645 176.600 0.192 0.000 1.049 194 K CA 0.946 57.333 56.287 0.167 0.000 0.933 194 K CB -0.197 32.406 32.500 0.171 0.000 0.717 194 K HN 0.268 nan 8.250 nan 0.000 0.442 195 A N 1.356 124.333 122.820 0.261 0.000 1.902 195 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 195 A C 2.115 179.860 177.584 0.268 0.000 1.181 195 A CA 1.275 53.528 52.037 0.359 0.000 0.623 195 A CB -0.625 18.647 19.000 0.453 0.000 0.818 195 A HN 0.159 nan 8.150 nan 0.000 0.443 196 L N -0.875 120.449 121.223 0.168 0.000 2.083 196 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 196 L C 2.638 179.535 176.870 0.044 0.000 1.083 196 L CA 1.738 56.616 54.840 0.063 0.000 0.752 196 L CB -0.430 41.616 42.059 -0.022 0.000 0.899 196 L HN 0.592 nan 8.230 nan 0.000 0.433 197 E N -0.384 119.847 120.200 0.052 0.000 2.085 197 E HA -0.275 4.072 4.350 -0.006 0.000 0.194 197 E C 2.331 178.971 176.600 0.067 0.000 0.994 197 E CA 1.504 57.929 56.400 0.041 0.000 0.801 197 E CB 0.007 29.727 29.700 0.033 0.000 0.743 197 E HN 0.329 nan 8.360 nan 0.000 0.453 198 S N -0.251 115.521 115.700 0.119 0.000 2.382 198 S HA -0.093 4.373 4.470 -0.006 0.000 0.228 198 S C 1.917 176.594 174.600 0.128 0.000 1.027 198 S CA 0.909 59.198 58.200 0.150 0.000 0.991 198 S CB -0.117 63.242 63.200 0.266 0.000 0.823 198 S HN 0.322 nan 8.310 nan 0.000 0.469 199 L N 0.579 121.856 121.223 0.091 0.000 2.307 199 L HA 0.121 4.457 4.340 -0.006 0.000 0.211 199 L C 2.504 179.374 176.870 -0.001 0.000 1.099 199 L CA 1.360 56.204 54.840 0.006 0.000 0.816 199 L CB -0.159 41.841 42.059 -0.098 0.000 0.952 199 L HN 0.556 nan 8.230 nan 0.000 0.455 200 T N -6.075 108.484 114.554 0.008 0.000 2.969 200 T HA 0.263 4.609 4.350 -0.006 0.000 0.258 200 T C 1.457 176.158 174.700 0.001 0.000 0.962 200 T CA 0.561 62.659 62.100 -0.004 0.000 0.903 200 T CB 0.998 69.857 68.868 -0.016 0.000 1.177 200 T HN 0.268 nan 8.240 nan 0.000 0.511 201 G N 1.225 110.031 108.800 0.010 0.000 2.184 201 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.264 201 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.264 201 G C 0.072 174.971 174.900 -0.002 0.000 0.975 201 G CA 0.144 45.249 45.100 0.008 0.000 0.642 201 G HN 0.818 nan 8.290 nan 0.000 0.536 202 V N 0.738 120.644 119.914 -0.014 0.000 2.498 202 V HA 0.476 4.592 4.120 -0.006 0.000 0.279 202 V C 0.820 176.893 176.094 -0.035 0.000 1.048 202 V CA -0.140 62.144 62.300 -0.027 0.000 0.967 202 V CB 1.703 33.500 31.823 -0.043 0.000 0.988 202 V HN 0.327 nan 8.190 nan 0.000 0.473 203 E N 4.633 124.817 120.200 -0.026 0.000 2.148 203 E HA 0.138 4.484 4.350 -0.006 0.000 0.308 203 E C 1.160 177.739 176.600 -0.034 0.000 1.278 203 E CA -0.040 56.349 56.400 -0.017 0.000 1.368 203 E CB -0.003 29.696 29.700 -0.001 0.000 1.229 203 E HN 0.521 nan 8.360 nan 0.000 0.494 204 M N 0.195 119.739 119.600 -0.094 0.000 2.149 204 M HA -0.152 4.324 4.480 -0.006 0.000 0.261 204 M C 1.927 178.200 176.300 -0.045 0.000 1.064 204 M CA 1.848 57.020 55.300 -0.213 0.000 1.102 204 M CB -1.520 30.765 32.600 -0.525 0.000 1.369 204 M HN 0.464 nan 8.290 nan 0.000 0.408 205 T N -2.106 112.481 114.554 0.056 0.000 2.929 205 T HA -0.111 4.236 4.350 -0.006 0.000 0.271 205 T C 1.638 176.414 174.700 0.128 0.000 1.085 205 T CA 0.931 63.127 62.100 0.161 0.000 1.125 205 T CB -0.323 68.627 68.868 0.135 0.000 0.874 205 T HN 0.412 nan 8.240 nan 0.000 0.494 206 K N 0.248 120.694 120.400 0.077 0.000 2.362 206 K HA 0.196 4.512 4.320 -0.006 0.000 0.200 206 K C 2.086 178.735 176.600 0.082 0.000 1.046 206 K CA 0.712 57.037 56.287 0.064 0.000 0.952 206 K CB -0.252 32.270 32.500 0.037 0.000 0.753 206 K HN 0.386 nan 8.250 nan 0.000 0.466 207 M N 0.937 120.610 119.600 0.121 0.000 2.492 207 M HA 0.007 4.483 4.480 -0.006 0.000 0.262 207 M C 0.093 176.486 176.300 0.155 0.000 1.090 207 M CA 0.634 56.023 55.300 0.147 0.000 1.110 207 M CB 0.280 33.016 32.600 0.227 0.000 1.407 207 M HN 0.022 nan 8.290 nan 0.000 0.470 208 L N 1.846 123.171 121.223 0.169 0.000 2.436 208 L HA 0.270 4.606 4.340 -0.006 0.000 0.265 208 L C -1.941 174.969 176.870 0.065 0.000 1.168 208 L CA -1.930 52.980 54.840 0.116 0.000 0.815 208 L CB -0.084 42.054 42.059 0.132 0.000 1.109 208 L HN 0.030 nan 8.230 nan 0.000 0.462 209 P HA 0.378 nan 4.420 nan 0.000 0.279 209 P C -1.018 176.285 177.300 0.004 0.000 1.252 209 P CA -0.295 62.810 63.100 0.008 0.000 0.811 209 P CB 1.479 33.172 31.700 -0.012 0.000 1.035 210 I N 2.022 122.576 120.570 -0.028 0.000 2.498 210 I HA 0.318 4.484 4.170 -0.006 0.000 0.290 210 I C -2.222 173.854 176.117 -0.068 0.000 1.032 210 I CA -2.854 58.425 61.300 -0.035 0.000 1.073 210 I CB 2.041 40.019 38.000 -0.037 0.000 1.251 210 I HN 0.161 nan 8.210 nan 0.000 0.426 211 P HA -0.046 nan 4.420 nan 0.000 0.272 211 P C -0.593 176.696 177.300 -0.018 0.000 1.248 211 P CA -0.452 62.634 63.100 -0.024 0.000 0.799 211 P CB 0.483 32.170 31.700 -0.021 0.000 0.997 212 K N 1.207 121.603 120.400 -0.006 0.000 2.278 212 K HA 0.358 4.674 4.320 -0.006 0.000 0.237 212 K C -0.651 175.943 176.600 -0.010 0.000 1.229 212 K CA 0.153 56.438 56.287 -0.003 0.000 1.155 212 K CB -1.645 30.858 32.500 0.006 0.000 1.590 212 K HN 0.354 nan 8.250 nan 0.000 0.290 213 I N 0.503 121.061 120.570 -0.020 0.000 2.607 213 I HA 0.266 4.432 4.170 -0.006 0.000 0.290 213 I C -1.350 174.745 176.117 -0.038 0.000 1.129 213 I CA -0.797 60.486 61.300 -0.027 0.000 1.042 213 I CB 1.580 39.561 38.000 -0.032 0.000 1.242 213 I HN 0.252 nan 8.210 nan 0.000 0.421 214 D N 5.057 125.433 120.400 -0.039 0.000 2.302 214 D HA 0.141 4.777 4.640 -0.006 0.000 0.248 214 D C 0.741 177.001 176.300 -0.067 0.000 1.094 214 D CA 0.057 54.029 54.000 -0.048 0.000 0.897 214 D CB 1.331 42.105 40.800 -0.043 0.000 1.200 214 D HN 0.512 nan 8.370 nan 0.000 0.429 215 N N 0.917 119.573 118.700 -0.075 0.000 2.272 215 N HA -0.181 4.555 4.740 -0.006 0.000 0.185 215 N C 1.660 177.116 175.510 -0.090 0.000 1.014 215 N CA 0.998 53.994 53.050 -0.090 0.000 0.870 215 N CB -0.210 38.229 38.487 -0.080 0.000 0.975 215 N HN 0.488 nan 8.380 nan 0.000 0.433 216 S N -0.045 115.605 115.700 -0.082 0.000 2.469 216 S HA -0.028 4.438 4.470 -0.006 0.000 0.238 216 S C 1.443 176.004 174.600 -0.065 0.000 0.998 216 S CA 0.722 58.877 58.200 -0.075 0.000 0.957 216 S CB -0.002 63.155 63.200 -0.071 0.000 0.764 216 S HN 0.066 nan 8.310 nan 0.000 0.514 217 K N 0.803 121.163 120.400 -0.067 0.000 2.487 217 K HA 0.284 4.600 4.320 -0.006 0.000 0.192 217 K C 0.010 176.565 176.600 -0.073 0.000 1.027 217 K CA 0.091 56.344 56.287 -0.056 0.000 1.054 217 K CB -0.082 32.390 32.500 -0.047 0.000 0.824 217 K HN 0.431 nan 8.250 nan 0.000 0.510 218 I N 2.530 123.027 120.570 -0.121 0.000 2.328 218 I HA 0.158 4.324 4.170 -0.006 0.000 0.287 218 I C -1.780 174.282 176.117 -0.093 0.000 1.012 218 I CA -2.765 58.415 61.300 -0.201 0.000 1.195 218 I CB 1.228 38.990 38.000 -0.396 0.000 1.350 218 I HN -0.275 nan 8.210 nan 0.000 0.464 219 P HA -0.148 nan 4.420 nan 0.000 0.216 219 P C 1.135 178.425 177.300 -0.017 0.000 1.153 219 P CA 1.443 64.543 63.100 -0.000 0.000 0.858 219 P CB 0.545 32.267 31.700 0.037 0.000 0.789 220 E N -0.463 119.758 120.200 0.035 0.000 2.106 220 E HA -0.084 4.262 4.350 -0.006 0.000 0.192 220 E C 2.145 178.772 176.600 0.044 0.000 0.984 220 E CA 1.369 57.783 56.400 0.023 0.000 0.806 220 E CB -1.116 28.690 29.700 0.177 0.000 0.750 220 E HN 0.141 nan 8.360 nan 0.000 0.458 221 A N 1.155 124.022 122.820 0.078 0.000 1.898 221 A HA -0.238 4.078 4.320 -0.006 0.000 0.216 221 A C 2.083 179.693 177.584 0.044 0.000 1.181 221 A CA 1.788 53.897 52.037 0.120 0.000 0.620 221 A CB -0.455 18.544 19.000 -0.000 0.000 0.819 221 A HN 0.168 nan 8.150 nan 0.000 0.442 222 K N 0.246 120.625 120.400 -0.035 0.000 2.063 222 K HA -0.232 4.084 4.320 -0.006 0.000 0.208 222 K C 2.160 178.708 176.600 -0.087 0.000 1.048 222 K CA 1.946 58.194 56.287 -0.065 0.000 0.928 222 K CB -0.222 32.238 32.500 -0.067 0.000 0.713 222 K HN 0.464 nan 8.250 nan 0.000 0.442 223 K N -0.350 119.962 120.400 -0.146 0.000 2.032 223 K HA -0.211 4.106 4.320 -0.006 0.000 0.209 223 K C 1.909 178.354 176.600 -0.258 0.000 1.048 223 K CA 1.773 57.915 56.287 -0.243 0.000 0.927 223 K CB -0.269 32.006 32.500 -0.375 0.000 0.712 223 K HN 0.186 nan 8.250 nan 0.000 0.441 224 Y N 0.798 121.091 120.300 -0.011 0.000 2.274 224 Y HA -0.111 4.435 4.550 -0.006 0.000 0.290 224 Y C 2.335 178.200 175.900 -0.058 0.000 1.145 224 Y CA 1.270 59.360 58.100 -0.017 0.000 1.203 224 Y CB -0.268 38.362 38.460 0.284 0.000 0.984 224 Y HN 0.063 nan 8.280 nan 0.000 0.533 225 M N -0.557 119.113 119.600 0.117 0.000 2.175 225 M HA -0.199 4.277 4.480 -0.006 0.000 0.264 225 M C 1.312 177.646 176.300 0.057 0.000 1.063 225 M CA 1.502 56.849 55.300 0.077 0.000 1.119 225 M CB -0.343 32.130 32.600 -0.212 0.000 1.377 225 M HN 0.130 nan 8.290 nan 0.000 0.415 226 D N 0.725 121.101 120.400 -0.040 0.000 2.218 226 D HA -0.069 4.567 4.640 -0.006 0.000 0.204 226 D C 1.827 178.083 176.300 -0.073 0.000 0.976 226 D CA 1.073 55.046 54.000 -0.046 0.000 0.853 226 D CB -0.157 40.596 40.800 -0.078 0.000 0.939 226 D HN 0.370 nan 8.370 nan 0.000 0.481 227 L N -0.767 120.340 121.223 -0.193 0.000 2.599 227 L HA 0.151 4.487 4.340 -0.006 0.000 0.230 227 L C 1.517 178.247 176.870 -0.232 0.000 1.141 227 L CA 0.440 55.074 54.840 -0.344 0.000 0.877 227 L CB -0.047 41.531 42.059 -0.803 0.000 1.009 227 L HN 0.118 nan 8.230 nan 0.000 0.447 228 G N -1.093 107.701 108.800 -0.009 0.000 2.157 228 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.239 228 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.239 228 G C 0.525 175.553 174.900 0.213 0.000 0.982 228 G CA -0.079 45.080 45.100 0.098 0.000 0.650 228 G HN 0.173 nan 8.290 nan 0.000 0.527 229 F N 1.596 121.686 119.950 0.234 0.000 2.407 229 F HA 0.074 4.598 4.527 -0.006 0.000 0.299 229 F C 2.566 178.438 175.800 0.120 0.000 1.097 229 F CA 0.958 59.073 58.000 0.193 0.000 1.422 229 F CB -0.714 38.450 39.000 0.274 0.000 1.067 229 F HN 0.637 nan 8.300 nan 0.000 0.539 230 H N -0.317 118.893 119.070 0.234 0.000 2.545 230 H HA 0.040 4.592 4.556 -0.007 0.000 0.282 230 H C 1.671 177.135 175.328 0.227 0.000 1.020 230 H CA 0.777 56.924 56.048 0.164 0.000 1.243 230 H CB -0.593 29.238 29.762 0.116 0.000 1.377 230 H HN 0.251 nan 8.280 nan 0.000 0.581 231 R N 0.263 120.606 120.500 -0.261 0.000 2.246 231 R HA 0.067 4.403 4.340 -0.006 0.000 0.199 231 R C -0.166 176.268 176.300 0.223 0.000 0.984 231 R CA 0.013 56.070 56.100 -0.073 0.000 1.015 231 R CB 0.261 30.420 30.300 -0.235 0.000 0.930 231 R HN 0.176 nan 8.270 nan 0.000 0.475 232 N N 1.192 119.927 118.700 0.058 0.000 2.426 232 N HA 0.133 4.869 4.740 -0.006 0.000 0.275 232 N C -1.303 173.978 175.510 -0.383 0.000 1.019 232 N CA -0.325 52.605 53.050 -0.200 0.000 0.941 232 N CB 1.686 39.849 38.487 -0.539 0.000 1.123 232 N HN -0.058 nan 8.380 nan 0.000 0.486 233 L N 4.174 125.136 121.223 -0.436 0.000 2.295 233 L HA 0.395 4.731 4.340 -0.006 0.000 0.281 233 L C -1.226 175.391 176.870 -0.422 0.000 1.018 233 L CA -0.629 53.851 54.840 -0.600 0.000 0.841 233 L CB -0.103 41.318 42.059 -1.064 0.000 1.218 233 L HN 0.394 nan 8.230 nan 0.000 0.424 234 Y N 3.528 123.718 120.300 -0.182 0.000 2.359 234 Y HA 0.296 4.842 4.550 -0.007 0.000 0.330 234 Y C 0.786 176.523 175.900 -0.272 0.000 1.143 234 Y CA -0.151 57.759 58.100 -0.317 0.000 1.318 234 Y CB 0.536 38.602 38.460 -0.657 0.000 1.234 234 Y HN 0.469 nan 8.280 nan 0.000 0.522 235 R N 3.983 124.424 120.500 -0.099 0.000 2.296 235 R HA 0.228 4.564 4.340 -0.006 0.000 0.327 235 R C -1.346 174.936 176.300 -0.030 0.000 1.137 235 R CA -0.320 55.774 56.100 -0.010 0.000 1.020 235 R CB -0.343 29.962 30.300 0.008 0.000 1.110 235 R HN 0.623 nan 8.270 nan 0.000 0.499 236 F N 2.613 122.609 119.950 0.078 0.000 2.669 236 F HA 0.186 4.710 4.527 -0.006 0.000 0.353 236 F C 0.458 176.310 175.800 0.088 0.000 1.192 236 F CA 0.234 58.275 58.000 0.068 0.000 1.317 236 F CB 0.501 39.528 39.000 0.045 0.000 1.652 236 F HN 0.318 nan 8.300 nan 0.000 0.608 237 S N 0.476 116.282 115.700 0.177 0.000 2.543 237 S HA 0.395 4.861 4.470 -0.006 0.000 0.274 237 S C -2.059 172.557 174.600 0.026 0.000 1.149 237 S CA -1.128 57.138 58.200 0.110 0.000 0.866 237 S CB 1.440 64.709 63.200 0.116 0.000 1.111 237 S HN 0.003 nan 8.310 nan 0.000 0.457 238 P HA 0.040 nan 4.420 nan 0.000 0.215 238 P C 0.507 177.780 177.300 -0.045 0.000 1.157 238 P CA 1.287 64.374 63.100 -0.022 0.000 0.868 238 P CB 0.213 31.897 31.700 -0.027 0.000 0.788 239 E N -2.389 117.761 120.200 -0.084 0.000 2.633 239 E HA 0.117 4.464 4.350 -0.006 0.000 0.222 239 E C -0.156 176.348 176.600 -0.160 0.000 0.899 239 E CA 0.174 56.514 56.400 -0.098 0.000 1.292 239 E CB 0.402 30.052 29.700 -0.083 0.000 1.257 239 E HN 0.322 nan 8.360 nan 0.000 0.626 240 D N 0.423 120.654 120.400 -0.281 0.000 2.387 240 D HA 0.208 4.844 4.640 -0.006 0.000 0.255 240 D C -0.058 175.967 176.300 -0.459 0.000 1.081 240 D CA -0.561 53.111 54.000 -0.548 0.000 0.994 240 D CB 0.723 40.943 40.800 -0.967 0.000 1.127 240 D HN -0.107 nan 8.370 nan 0.000 0.513 241 Y N -0.824 119.451 120.300 -0.043 0.000 3.305 241 Y HA -0.215 4.331 4.550 -0.007 0.000 0.209 241 Y C 1.191 177.063 175.900 -0.047 0.000 1.354 241 Y CA -0.035 58.026 58.100 -0.065 0.000 1.392 241 Y CB -2.497 35.901 38.460 -0.103 0.000 1.446 241 Y HN 0.331 nan 8.280 nan 0.000 0.553 242 R N 0.065 120.583 120.500 0.029 0.000 2.310 242 R HA 0.046 4.383 4.340 -0.006 0.000 0.202 242 R C 0.248 176.561 176.300 0.021 0.000 0.933 242 R CA 0.588 56.697 56.100 0.015 0.000 1.054 242 R CB 0.229 30.521 30.300 -0.013 0.000 0.985 242 R HN 0.305 nan 8.270 nan 0.000 0.489 243 D N 0.306 120.725 120.400 0.031 0.000 2.463 243 D HA 0.071 4.707 4.640 -0.006 0.000 0.224 243 D C 1.333 177.636 176.300 0.005 0.000 1.174 243 D CA 0.023 54.031 54.000 0.014 0.000 0.829 243 D CB 0.458 41.263 40.800 0.009 0.000 0.993 243 D HN 0.142 nan 8.370 nan 0.000 0.497 244 L N 0.344 121.579 121.223 0.021 0.000 2.131 244 L HA -0.070 4.266 4.340 -0.006 0.000 0.210 244 L C 2.394 179.309 176.870 0.075 0.000 1.092 244 L CA 1.387 56.242 54.840 0.024 0.000 0.759 244 L CB -0.348 41.719 42.059 0.014 0.000 0.903 244 L HN 0.127 nan 8.230 nan 0.000 0.435 245 G N -0.392 108.449 108.800 0.068 0.000 2.625 245 G HA2 -0.092 3.864 3.960 -0.006 0.000 0.214 245 G HA3 -0.092 3.864 3.960 -0.006 0.000 0.214 245 G C 1.550 176.465 174.900 0.026 0.000 1.132 245 G CA 0.056 45.198 45.100 0.070 0.000 0.782 245 G HN 0.258 nan 8.290 nan 0.000 0.538 246 L N -0.565 120.660 121.223 0.004 0.000 2.217 246 L HA 0.114 4.450 4.340 -0.006 0.000 0.211 246 L C 2.467 179.321 176.870 -0.026 0.000 1.107 246 L CA 0.712 55.538 54.840 -0.023 0.000 0.783 246 L CB -0.149 41.881 42.059 -0.049 0.000 0.919 246 L HN 0.247 nan 8.230 nan 0.000 0.442 247 I N -2.671 117.896 120.570 -0.004 0.000 3.194 247 I HA -0.097 4.069 4.170 -0.006 0.000 0.271 247 I C 1.017 177.205 176.117 0.119 0.000 1.150 247 I CA 0.078 61.401 61.300 0.037 0.000 1.440 247 I CB 0.147 38.156 38.000 0.014 0.000 1.276 247 I HN 0.251 nan 8.210 nan 0.000 0.457 248 W N 6.382 127.646 121.300 -0.060 0.000 2.081 248 W HA 0.237 4.893 4.660 -0.006 0.000 0.433 248 W C -0.224 176.265 176.519 -0.049 0.000 0.876 248 W CA 0.045 57.357 57.345 -0.055 0.000 1.631 248 W CB 0.018 29.435 29.460 -0.072 0.000 1.757 248 W HN 0.121 nan 8.180 nan 0.000 0.298 249 K N 3.440 123.610 120.400 -0.384 0.000 2.578 249 K HA 0.727 5.043 4.320 -0.006 0.000 0.287 249 K C 0.168 176.558 176.600 -0.350 0.000 1.010 249 K CA -0.307 55.777 56.287 -0.339 0.000 0.889 249 K CB 1.153 33.562 32.500 -0.151 0.000 1.514 249 K HN 0.375 nan 8.250 nan 0.000 0.424 250 G N 0.076 108.719 108.800 -0.262 0.000 2.593 250 G HA2 0.069 4.025 3.960 -0.006 0.000 0.237 250 G HA3 0.069 4.025 3.960 -0.006 0.000 0.237 250 G C -0.324 174.427 174.900 -0.250 0.000 1.312 250 G CA -0.298 44.678 45.100 -0.205 0.000 0.896 250 G HN 1.174 nan 8.290 nan 0.000 0.574 251 A N -0.431 122.285 122.820 -0.172 0.000 2.354 251 A HA 0.728 5.044 4.320 -0.006 0.000 0.269 251 A C 0.922 178.415 177.584 -0.151 0.000 1.109 251 A CA 1.298 53.255 52.037 -0.134 0.000 0.800 251 A CB 0.864 19.823 19.000 -0.067 0.000 1.045 251 A HN 2.302 nan 8.150 nan 0.000 0.489 252 S N 2.160 117.797 115.700 -0.104 0.000 2.549 252 S HA 0.316 4.782 4.470 -0.006 0.000 0.279 252 S C -1.535 173.091 174.600 0.043 0.000 1.321 252 S CA -1.142 57.050 58.200 -0.013 0.000 1.054 252 S CB 0.454 63.717 63.200 0.104 0.000 0.899 252 S HN 0.459 nan 8.310 nan 0.000 0.497 253 P HA -0.020 nan 4.420 nan 0.000 0.222 253 P C 0.735 178.071 177.300 0.061 0.000 1.147 253 P CA 0.885 64.029 63.100 0.073 0.000 0.790 253 P CB 0.167 31.927 31.700 0.101 0.000 0.780 254 E N -0.234 120.015 120.200 0.081 0.000 2.072 254 E HA -0.134 4.212 4.350 -0.006 0.000 0.190 254 E C 0.963 177.563 176.600 0.001 0.000 0.982 254 E CA 1.612 58.023 56.400 0.018 0.000 0.803 254 E CB -0.290 29.386 29.700 -0.040 0.000 0.755 254 E HN 0.425 nan 8.360 nan 0.000 0.453 255 D N -3.342 117.086 120.400 0.047 0.000 2.480 255 D HA 0.145 4.781 4.640 -0.006 0.000 0.276 255 D C 1.062 177.386 176.300 0.039 0.000 1.294 255 D CA 0.483 54.505 54.000 0.035 0.000 0.829 255 D CB 0.020 40.849 40.800 0.048 0.000 1.242 255 D HN 0.160 nan 8.370 nan 0.000 0.513 256 G N 0.697 109.517 108.800 0.034 0.000 2.184 256 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.264 256 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.264 256 G C 0.577 175.474 174.900 -0.006 0.000 0.975 256 G CA 0.865 45.969 45.100 0.007 0.000 0.642 256 G HN 0.930 nan 8.290 nan 0.000 0.536 257 T N -1.497 113.064 114.554 0.012 0.000 2.849 257 T HA 0.561 4.908 4.350 -0.006 0.000 0.284 257 T C 0.211 174.866 174.700 -0.074 0.000 1.004 257 T CA 0.241 62.333 62.100 -0.014 0.000 1.021 257 T CB 2.085 70.964 68.868 0.019 0.000 1.013 257 T HN 0.439 nan 8.240 nan 0.000 0.527 258 E N 0.942 121.087 120.200 -0.092 0.000 2.344 258 E HA 0.354 4.701 4.350 -0.006 0.000 0.270 258 E C 0.158 176.640 176.600 -0.198 0.000 1.021 258 E CA -0.658 55.654 56.400 -0.147 0.000 0.887 258 E CB 0.363 29.994 29.700 -0.114 0.000 0.997 258 E HN 0.722 nan 8.360 nan 0.000 0.429 259 V N 2.849 122.558 119.914 -0.342 0.000 3.083 259 V HA 0.698 4.814 4.120 -0.006 0.000 0.306 259 V C 0.032 175.950 176.094 -0.293 0.000 1.077 259 V CA -0.313 61.730 62.300 -0.428 0.000 1.073 259 V CB 1.306 32.469 31.823 -1.100 0.000 1.081 259 V HN 0.594 nan 8.190 nan 0.000 0.474 260 V N 1.831 121.726 119.914 -0.031 0.000 2.971 260 V HA 0.761 4.877 4.120 -0.006 0.000 0.309 260 V C -0.535 175.704 176.094 0.241 0.000 1.130 260 V CA -0.589 61.746 62.300 0.058 0.000 0.964 260 V CB 1.983 33.803 31.823 -0.006 0.000 1.029 260 V HN 0.944 nan 8.190 nan 0.000 0.427 261 V N 5.125 125.137 119.914 0.163 0.000 2.465 261 V HA 0.471 4.587 4.120 -0.006 0.000 0.279 261 V C 0.123 176.197 176.094 -0.032 0.000 1.045 261 V CA -0.284 62.065 62.300 0.080 0.000 0.938 261 V CB 1.399 33.272 31.823 0.083 0.000 0.986 261 V HN 0.780 nan 8.190 nan 0.000 0.467 262 V N 3.773 123.609 119.914 -0.131 0.000 2.398 262 V HA 0.291 4.407 4.120 -0.006 0.000 0.286 262 V C 0.006 176.067 176.094 -0.056 0.000 1.026 262 V CA -0.686 61.546 62.300 -0.114 0.000 0.868 262 V CB 1.736 33.419 31.823 -0.234 0.000 0.982 262 V HN 0.882 nan 8.190 nan 0.000 0.443 263 D N 3.918 124.304 120.400 -0.022 0.000 2.371 263 D HA 0.475 5.112 4.640 -0.006 0.000 0.256 263 D C 0.526 176.810 176.300 -0.026 0.000 1.193 263 D CA 1.925 55.913 54.000 -0.021 0.000 0.881 263 D CB 0.799 41.592 40.800 -0.012 0.000 1.143 263 D HN 1.049 nan 8.370 nan 0.000 0.473 264 G N 3.974 112.736 108.800 -0.065 0.000 2.756 264 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.678 264 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.678 264 G C -2.751 172.001 174.900 -0.247 0.000 1.349 264 G CA -0.631 44.402 45.100 -0.111 0.000 0.847 264 G HN 0.511 nan 8.290 nan 0.000 0.548 265 P HA 0.370 nan 4.420 nan 0.000 0.274 265 P C -2.181 174.872 177.300 -0.411 0.000 1.246 265 P CA -1.010 61.746 63.100 -0.574 0.000 0.795 265 P CB 0.350 31.930 31.700 -0.199 0.000 1.006 266 P HA 0.091 nan 4.420 nan 0.000 0.273 266 P C 0.838 178.022 177.300 -0.193 0.000 1.250 266 P CA 0.040 62.898 63.100 -0.404 0.000 0.793 266 P CB 0.102 31.426 31.700 -0.626 0.000 1.011 267 T N -0.801 113.692 114.554 -0.102 0.000 2.867 267 T HA 0.104 4.451 4.350 -0.006 0.000 0.268 267 T C 1.084 175.751 174.700 -0.055 0.000 1.057 267 T CA 1.396 63.465 62.100 -0.051 0.000 1.136 267 T CB -0.963 67.899 68.868 -0.010 0.000 0.874 267 T HN 0.901 nan 8.240 nan 0.000 0.466 268 G N 0.373 109.122 108.800 -0.085 0.000 2.552 268 G HA2 0.136 4.093 3.960 -0.006 0.000 0.265 268 G HA3 0.136 4.093 3.960 -0.006 0.000 0.265 268 G C 0.071 174.939 174.900 -0.053 0.000 1.234 268 G CA -0.314 44.729 45.100 -0.095 0.000 0.944 268 G HN 0.946 nan 8.290 nan 0.000 0.568 269 G N -1.384 107.388 108.800 -0.046 0.000 2.727 269 G HA2 0.791 4.747 3.960 -0.006 0.000 0.289 269 G HA3 0.791 4.747 3.960 -0.006 0.000 0.289 269 G C -3.348 171.549 174.900 -0.004 0.000 1.418 269 G CA -0.255 44.833 45.100 -0.020 0.000 0.818 269 G HN 0.692 nan 8.290 nan 0.000 0.486 270 P HA 0.298 nan 4.420 nan 0.000 0.272 270 P C 0.678 178.003 177.300 0.040 0.000 1.223 270 P CA -0.382 62.731 63.100 0.021 0.000 0.784 270 P CB 1.019 32.734 31.700 0.024 0.000 0.923 271 V N 0.575 120.512 119.914 0.038 0.000 3.237 271 V HA 0.283 4.399 4.120 -0.006 0.000 0.305 271 V C -0.163 175.993 176.094 0.103 0.000 1.096 271 V CA -0.238 62.101 62.300 0.064 0.000 1.130 271 V CB -0.197 31.649 31.823 0.039 0.000 1.048 271 V HN 0.311 nan 8.190 nan 0.000 0.484 272 F N 2.166 122.108 119.950 -0.014 0.000 2.421 272 F HA 0.674 5.197 4.527 -0.007 0.000 0.337 272 F C -0.397 175.398 175.800 -0.009 0.000 1.105 272 F CA -0.931 57.062 58.000 -0.013 0.000 1.049 272 F CB 1.396 40.387 39.000 -0.015 0.000 1.139 272 F HN 0.803 nan 8.300 nan 0.000 0.479 273 D N 4.238 124.039 120.400 -0.999 0.000 2.549 273 D HA 0.385 5.021 4.640 -0.006 0.000 0.251 273 D C 0.214 175.866 176.300 -1.080 0.000 1.153 273 D CA -0.269 53.279 54.000 -0.753 0.000 0.861 273 D CB 1.969 42.552 40.800 -0.362 0.000 1.207 273 D HN 0.695 nan 8.370 nan 0.000 0.543 274 A N 2.818 125.185 122.820 -0.754 0.000 2.209 274 A HA 0.453 4.769 4.320 -0.006 0.000 0.212 274 A C 1.346 178.851 177.584 -0.130 0.000 1.158 274 A CA 1.088 52.928 52.037 -0.329 0.000 0.742 274 A CB -0.831 18.194 19.000 0.041 0.000 0.790 274 A HN 1.070 nan 8.150 nan 0.000 0.472 275 G N -1.317 107.405 108.800 -0.130 0.000 2.693 275 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.226 275 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.226 275 G C -0.161 174.796 174.900 0.096 0.000 1.354 275 G CA 0.017 45.108 45.100 -0.015 0.000 0.873 275 G HN 1.000 nan 8.290 nan 0.000 0.562 276 H N 0.821 119.895 119.070 0.007 0.000 2.610 276 H HA 0.473 5.025 4.556 -0.007 0.000 0.336 276 H C -1.050 174.283 175.328 0.009 0.000 1.087 276 H CA 0.061 56.119 56.048 0.016 0.000 1.405 276 H CB 1.126 30.889 29.762 0.001 0.000 1.460 276 H HN 0.435 nan 8.280 nan 0.000 0.538 277 D N 3.994 124.335 120.400 -0.097 0.000 2.408 277 D HA 0.188 4.824 4.640 -0.006 0.000 0.261 277 D C 0.616 176.735 176.300 -0.302 0.000 1.190 277 D CA -0.202 53.675 54.000 -0.206 0.000 0.910 277 D CB 1.017 41.801 40.800 -0.026 0.000 1.097 277 D HN 0.740 nan 8.370 nan 0.000 0.522 278 A N 3.156 125.620 122.820 -0.592 0.000 1.902 278 A HA -0.052 4.264 4.320 -0.006 0.000 0.217 278 A C 2.097 179.625 177.584 -0.093 0.000 1.181 278 A CA 1.825 53.704 52.037 -0.263 0.000 0.623 278 A CB -0.373 18.459 19.000 -0.280 0.000 0.818 278 A HN 0.583 nan 8.150 nan 0.000 0.443 279 A N -0.512 122.198 122.820 -0.184 0.000 2.019 279 A HA -0.117 4.199 4.320 -0.006 0.000 0.219 279 A C 1.740 178.885 177.584 -0.731 0.000 1.164 279 A CA 1.543 53.382 52.037 -0.330 0.000 0.644 279 A CB -0.285 18.640 19.000 -0.124 0.000 0.805 279 A HN 0.485 nan 8.150 nan 0.000 0.449 280 E N -1.288 118.642 120.200 -0.449 0.000 2.489 280 E HA 0.101 4.447 4.350 -0.006 0.000 0.193 280 E C -0.508 175.921 176.600 -0.285 0.000 1.057 280 E CA -0.118 56.076 56.400 -0.342 0.000 0.866 280 E CB -0.185 29.489 29.700 -0.043 0.000 0.916 280 E HN 0.554 nan 8.360 nan 0.000 0.500 281 F N -0.376 119.694 119.950 0.199 0.000 3.091 281 F HA -0.247 4.276 4.527 -0.007 0.000 0.288 281 F C 0.202 176.117 175.800 0.192 0.000 0.907 281 F CA 0.513 58.653 58.000 0.234 0.000 1.028 281 F CB -2.412 36.682 39.000 0.156 0.000 1.022 281 F HN -0.007 nan 8.300 nan 0.000 0.665 282 A N 0.276 123.248 122.820 0.253 0.000 2.332 282 A HA 0.780 5.096 4.320 -0.006 0.000 0.300 282 A C -1.441 176.295 177.584 0.252 0.000 1.153 282 A CA -1.147 51.011 52.037 0.202 0.000 0.764 282 A CB 1.531 20.608 19.000 0.129 0.000 1.174 282 A HN -0.057 nan 8.150 nan 0.000 0.467 283 P HA 0.101 nan 4.420 nan 0.000 0.240 283 P C 0.098 177.472 177.300 0.124 0.000 1.190 283 P CA 0.908 64.086 63.100 0.131 0.000 0.781 283 P CB 0.588 32.353 31.700 0.110 0.000 0.931 284 E N -2.163 118.118 120.200 0.136 0.000 2.423 284 E HA 0.254 4.601 4.350 -0.006 0.000 0.280 284 E C -0.144 176.663 176.600 0.345 0.000 1.030 284 E CA -0.778 55.730 56.400 0.181 0.000 0.812 284 E CB -0.075 29.647 29.700 0.037 0.000 1.313 284 E HN -0.256 nan 8.360 nan 0.000 0.456 285 F N 1.785 121.911 119.950 0.293 0.000 2.046 285 F HA -0.018 4.506 4.527 -0.006 0.000 0.297 285 F C 0.768 176.784 175.800 0.360 0.000 1.123 285 F CA 2.048 60.291 58.000 0.404 0.000 1.199 285 F CB 0.136 39.370 39.000 0.389 0.000 0.972 285 F HN 0.520 nan 8.300 nan 0.000 0.474 286 H N 1.472 120.507 119.070 -0.058 0.000 2.991 286 H HA 0.292 4.844 4.556 -0.006 0.000 0.304 286 H C -2.218 172.938 175.328 -0.286 0.000 1.040 286 H CA -2.174 53.721 56.048 -0.254 0.000 1.410 286 H CB 1.482 31.070 29.762 -0.290 0.000 1.529 286 H HN 0.033 nan 8.280 nan 0.000 0.509 287 P HA 0.077 nan 4.420 nan 0.000 0.249 287 P C 1.342 178.154 177.300 -0.813 0.000 1.229 287 P CA 0.420 63.092 63.100 -0.713 0.000 0.788 287 P CB 0.157 31.189 31.700 -1.112 0.000 1.072 288 G N 1.514 110.106 108.800 -0.346 0.000 2.440 288 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.218 288 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.218 288 G C 1.442 176.309 174.900 -0.055 0.000 1.154 288 G CA 0.626 45.651 45.100 -0.125 0.000 0.767 288 G HN 0.271 nan 8.290 nan 0.000 0.552 289 E N 0.076 120.257 120.200 -0.032 0.000 2.110 289 E HA -0.021 4.325 4.350 -0.006 0.000 0.193 289 E C 2.552 179.143 176.600 -0.014 0.000 0.988 289 E CA 0.598 56.990 56.400 -0.012 0.000 0.804 289 E CB -0.187 29.507 29.700 -0.010 0.000 0.745 289 E HN 0.394 nan 8.360 nan 0.000 0.458 290 L N -0.112 121.064 121.223 -0.077 0.000 2.093 290 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 290 L C 2.134 179.063 176.870 0.099 0.000 1.085 290 L CA 0.820 55.647 54.840 -0.021 0.000 0.755 290 L CB -0.484 41.539 42.059 -0.059 0.000 0.904 290 L HN 0.215 nan 8.230 nan 0.000 0.435 291 Y N 0.576 120.879 120.300 0.004 0.000 2.224 291 Y HA -0.194 4.352 4.550 -0.007 0.000 0.289 291 Y C 2.727 178.640 175.900 0.022 0.000 1.146 291 Y CA 0.506 58.608 58.100 0.003 0.000 1.182 291 Y CB -0.708 37.739 38.460 -0.022 0.000 0.983 291 Y HN 0.200 nan 8.280 nan 0.000 0.524 292 E N 0.118 120.421 120.200 0.172 0.000 2.072 292 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 292 E C 2.432 179.089 176.600 0.095 0.000 0.985 292 E CA 0.890 57.356 56.400 0.110 0.000 0.801 292 E CB -0.519 29.225 29.700 0.074 0.000 0.750 292 E HN 0.478 nan 8.360 nan 0.000 0.452 293 I N 1.249 121.870 120.570 0.084 0.000 2.163 293 I HA -0.300 3.866 4.170 -0.006 0.000 0.243 293 I C 2.507 178.677 176.117 0.087 0.000 1.085 293 I CA 1.289 62.630 61.300 0.068 0.000 1.347 293 I CB -0.377 37.653 38.000 0.050 0.000 1.044 293 I HN 0.014 nan 8.210 nan 0.000 0.408 294 A N 0.526 123.420 122.820 0.123 0.000 1.902 294 A HA -0.272 4.044 4.320 -0.006 0.000 0.217 294 A C 2.390 180.113 177.584 0.231 0.000 1.181 294 A CA 1.962 54.092 52.037 0.155 0.000 0.623 294 A CB -0.575 18.535 19.000 0.184 0.000 0.818 294 A HN 0.360 nan 8.150 nan 0.000 0.443 295 K N -0.577 119.937 120.400 0.191 0.000 2.063 295 K HA -0.209 4.108 4.320 -0.006 0.000 0.208 295 K C 1.698 178.411 176.600 0.187 0.000 1.048 295 K CA 1.620 58.017 56.287 0.183 0.000 0.928 295 K CB -0.075 32.480 32.500 0.092 0.000 0.713 295 K HN 0.147 nan 8.250 nan 0.000 0.442 296 K N 0.950 121.423 120.400 0.120 0.000 2.211 296 K HA -0.060 4.257 4.320 -0.006 0.000 0.203 296 K C 1.993 178.632 176.600 0.065 0.000 1.050 296 K CA 0.785 57.122 56.287 0.083 0.000 0.945 296 K CB -0.288 32.245 32.500 0.054 0.000 0.732 296 K HN 0.266 nan 8.250 nan 0.000 0.451 297 L N -0.566 120.685 121.223 0.046 0.000 2.083 297 L HA -0.200 4.136 4.340 -0.006 0.000 0.209 297 L C 2.041 178.846 176.870 -0.108 0.000 1.083 297 L CA 1.349 56.153 54.840 -0.061 0.000 0.752 297 L CB -0.472 41.495 42.059 -0.153 0.000 0.899 297 L HN 0.123 nan 8.230 nan 0.000 0.433 298 Y N 0.012 120.315 120.300 0.006 0.000 2.314 298 Y HA -0.169 4.377 4.550 -0.006 0.000 0.293 298 Y C 2.548 178.449 175.900 0.003 0.000 1.129 298 Y CA 0.983 59.084 58.100 0.003 0.000 1.201 298 Y CB -0.143 38.317 38.460 -0.001 0.000 0.999 298 Y HN 0.186 nan 8.280 nan 0.000 0.541 299 E N 0.047 120.330 120.200 0.140 0.000 2.106 299 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 299 E C 1.420 178.048 176.600 0.047 0.000 0.984 299 E CA 1.070 57.519 56.400 0.081 0.000 0.806 299 E CB -0.060 29.678 29.700 0.064 0.000 0.750 299 E HN 0.216 nan 8.360 nan 0.000 0.458 300 K N 0.496 120.912 120.400 0.026 0.000 2.458 300 K HA 0.175 4.491 4.320 -0.006 0.000 0.194 300 K C -0.041 176.554 176.600 -0.008 0.000 1.024 300 K CA -0.072 56.218 56.287 0.006 0.000 1.108 300 K CB 0.558 33.057 32.500 -0.002 0.000 0.846 300 K HN 0.045 nan 8.250 nan 0.000 0.518 301 A N 1.300 124.116 122.820 -0.006 0.000 2.507 301 A HA 0.102 4.418 4.320 -0.006 0.000 0.235 301 A C 0.244 177.827 177.584 -0.002 0.000 1.070 301 A CA 0.062 52.088 52.037 -0.018 0.000 0.768 301 A CB 0.317 19.317 19.000 0.001 0.000 1.011 301 A HN -0.009 nan 8.150 nan 0.000 0.502 302 K N 0.000 120.395 120.400 -0.008 0.000 2.780 302 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 302 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 302 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543