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 3ghg_1_F DATA FIRST_RESID 14 DATA SEQUENCE RFGSYCPTTC GIADFLSTYQ TKVDKDLQSL EDILHQVENK TSEVKQLIKA DATA SEQUENCE IQLTYNPDES SKPNMIDAAT LKSRKMLEEI MKYEASILTH DSSIRYLQEI DATA SEQUENCE YNSNNQKIVN LKEKVAQLEA QCQEPCKDTV QIHDITGKDc QDIANKGAKQ DATA SEQUENCE SGLYFIKPLK ANQQFLVYcE IDGSGNGWTV FQKRLDGSVD FKKNWIQYKE DATA SEQUENCE GFGHLSPTGT TEFWLGNEKI HLISTQSAIP YALRVELEDW NGRTSTADYA DATA SEQUENCE MFKVGPEADK YRLTYAYFAG GDAGDAFDGF DFGDDPSDKF FTSHNGMQFS DATA SEQUENCE TWDNDNDKFE GNcAEQDGSG WWMNKcHAGH LNGVYYQGGT YSKASTPNGY DATA SEQUENCE DNGIIWATWK TRWYSMKKTT MKIIPFNRLT IG 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.086 176.300 -0.357 0.000 0.893 14 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 14 R CB 0.000 30.048 30.300 -0.420 0.000 0.687 15 F N 1.525 121.462 119.950 -0.021 0.000 2.732 15 F HA 0.383 4.910 4.527 -0.000 0.000 0.303 15 F C 1.601 177.313 175.800 -0.146 0.000 1.110 15 F CA 0.569 58.497 58.000 -0.121 0.000 1.355 15 F CB 0.565 39.421 39.000 -0.240 0.000 1.081 15 F HN 0.228 nan 8.300 nan 0.000 0.565 16 G N 0.581 109.433 108.800 0.086 0.000 2.601 16 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 16 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 16 G C 0.179 175.166 174.900 0.145 0.000 1.294 16 G CA -0.396 44.750 45.100 0.077 0.000 0.912 16 G HN 0.530 nan 8.290 nan 0.000 0.574 17 S N -0.793 114.978 115.700 0.119 0.000 2.580 17 S HA 0.509 4.978 4.470 -0.000 0.000 0.266 17 S C -0.393 174.304 174.600 0.163 0.000 1.354 17 S CA 0.330 58.639 58.200 0.182 0.000 1.008 17 S CB 0.950 64.209 63.200 0.099 0.000 0.898 17 S HN 0.831 nan 8.310 nan 0.000 0.555 18 Y N -1.135 119.176 120.300 0.017 0.000 2.468 18 Y HA 0.589 5.138 4.550 -0.000 0.000 0.342 18 Y C 0.330 176.224 175.900 -0.010 0.000 1.021 18 Y CA -1.120 56.982 58.100 0.004 0.000 1.079 18 Y CB 1.728 40.183 38.460 -0.007 0.000 1.226 18 Y HN 0.846 nan 8.280 nan 0.000 0.460 19 C N 3.699 123.056 119.300 0.096 0.000 2.779 19 C HA 0.623 5.083 4.460 -0.000 0.000 0.314 19 C C -1.865 173.146 174.990 0.035 0.000 1.231 19 C CA -1.256 57.788 59.018 0.042 0.000 1.652 19 C CB 1.302 29.044 27.740 0.003 0.000 2.198 19 C HN 0.729 nan 8.230 nan 0.000 0.483 20 P HA 0.287 nan 4.420 nan 0.000 0.273 20 P C -0.374 176.927 177.300 0.001 0.000 1.250 20 P CA 0.085 63.187 63.100 0.004 0.000 0.793 20 P CB 0.118 31.802 31.700 -0.026 0.000 1.011 21 T N -2.956 111.603 114.554 0.008 0.000 2.898 21 T HA 0.135 4.485 4.350 -0.000 0.000 0.301 21 T C 1.405 176.110 174.700 0.008 0.000 1.049 21 T CA 0.053 62.158 62.100 0.008 0.000 1.095 21 T CB -0.119 68.758 68.868 0.015 0.000 0.976 21 T HN 0.567 nan 8.240 nan 0.000 0.539 22 T N -1.114 113.444 114.554 0.007 0.000 2.915 22 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 22 T C 2.073 176.790 174.700 0.028 0.000 1.071 22 T CA 0.872 62.979 62.100 0.012 0.000 1.132 22 T CB -1.144 67.729 68.868 0.009 0.000 0.878 22 T HN 0.754 nan 8.240 nan 0.000 0.479 23 C N 1.908 121.225 119.300 0.029 0.000 2.388 23 C HA 0.049 4.509 4.460 -0.000 0.000 0.277 23 C C 3.284 178.312 174.990 0.063 0.000 1.210 23 C CA 0.749 59.791 59.018 0.040 0.000 1.743 23 C CB -1.631 26.127 27.740 0.031 0.000 2.047 23 C HN 0.740 nan 8.230 nan 0.000 0.458 24 G N 0.039 108.876 108.800 0.062 0.000 2.475 24 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.220 24 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.220 24 G C 1.383 176.368 174.900 0.140 0.000 1.125 24 G CA 0.866 46.024 45.100 0.096 0.000 0.755 24 G HN 0.617 nan 8.290 nan 0.000 0.565 25 I N 0.955 121.573 120.570 0.079 0.000 2.761 25 I HA 0.029 4.199 4.170 -0.000 0.000 0.261 25 I C 3.020 179.218 176.117 0.134 0.000 1.198 25 I CA 0.519 61.868 61.300 0.082 0.000 1.482 25 I CB 0.037 38.044 38.000 0.012 0.000 1.100 25 I HN 0.216 nan 8.210 nan 0.000 0.445 26 A N 0.604 123.489 122.820 0.109 0.000 2.014 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 26 A C 1.821 179.472 177.584 0.111 0.000 1.163 26 A CA 1.477 53.570 52.037 0.094 0.000 0.652 26 A CB -0.350 18.687 19.000 0.062 0.000 0.808 26 A HN 0.290 nan 8.150 nan 0.000 0.449 27 D N -0.342 120.147 120.400 0.149 0.000 2.117 27 D HA -0.081 4.558 4.640 -0.000 0.000 0.198 27 D C 0.614 176.936 176.300 0.037 0.000 0.982 27 D CA 1.027 55.081 54.000 0.089 0.000 0.828 27 D CB -0.397 40.469 40.800 0.110 0.000 0.967 27 D HN 0.551 nan 8.370 nan 0.000 0.464 28 F N 0.614 120.589 119.950 0.043 0.000 2.757 28 F HA 0.126 4.653 4.527 -0.000 0.000 0.292 28 F C 1.624 177.479 175.800 0.093 0.000 1.204 28 F CA -0.234 57.803 58.000 0.063 0.000 1.417 28 F CB 0.401 39.394 39.000 -0.011 0.000 1.001 28 F HN -0.053 nan 8.300 nan 0.000 0.508 29 L N -1.708 119.647 121.223 0.221 0.000 2.664 29 L HA 0.141 4.481 4.340 -0.000 0.000 0.198 29 L C 1.829 178.789 176.870 0.150 0.000 1.057 29 L CA 0.811 55.774 54.840 0.206 0.000 0.871 29 L CB -0.407 41.732 42.059 0.134 0.000 1.364 29 L HN -0.076 nan 8.230 nan 0.000 0.483 30 S N 0.089 115.839 115.700 0.083 0.000 2.414 30 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 30 S C 1.693 176.295 174.600 0.003 0.000 1.022 30 S CA 1.630 59.851 58.200 0.035 0.000 0.958 30 S CB -0.033 63.179 63.200 0.020 0.000 0.797 30 S HN 0.507 nan 8.310 nan 0.000 0.493 31 T N 0.986 115.528 114.554 -0.020 0.000 2.770 31 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 31 T C 1.598 176.274 174.700 -0.039 0.000 1.039 31 T CA 1.118 63.167 62.100 -0.086 0.000 1.142 31 T CB -0.514 68.211 68.868 -0.239 0.000 0.868 31 T HN 0.465 nan 8.240 nan 0.000 0.435 32 Y N 2.877 123.118 120.300 -0.100 0.000 2.193 32 Y HA -0.186 4.363 4.550 -0.000 0.000 0.285 32 Y C 2.195 178.088 175.900 -0.011 0.000 1.166 32 Y CA 1.490 59.574 58.100 -0.028 0.000 1.181 32 Y CB -0.472 38.025 38.460 0.062 0.000 0.976 32 Y HN 0.353 nan 8.280 nan 0.000 0.520 33 Q N -1.377 118.347 119.800 -0.126 0.000 2.228 33 Q HA 0.139 4.478 4.340 -0.000 0.000 0.211 33 Q C 0.258 176.175 176.000 -0.138 0.000 0.890 33 Q CA 0.746 56.426 55.803 -0.204 0.000 0.953 33 Q CB 0.124 28.815 28.738 -0.079 0.000 1.053 33 Q HN 0.316 nan 8.270 nan 0.000 0.471 34 T N -0.041 114.438 114.554 -0.125 0.000 3.250 34 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 34 T C 1.323 175.969 174.700 -0.090 0.000 0.973 34 T CA 0.310 62.356 62.100 -0.090 0.000 1.040 34 T CB 0.107 68.937 68.868 -0.064 0.000 1.167 34 T HN 0.313 nan 8.240 nan 0.000 0.471 35 K N 2.064 122.410 120.400 -0.090 0.000 2.360 35 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 35 K C 1.770 178.331 176.600 -0.064 0.000 1.046 35 K CA 1.052 57.298 56.287 -0.067 0.000 0.945 35 K CB -0.403 32.064 32.500 -0.055 0.000 0.750 35 K HN 0.333 nan 8.250 nan 0.000 0.464 36 V N 0.827 120.678 119.914 -0.105 0.000 3.307 36 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 36 V C 1.687 177.723 176.094 -0.097 0.000 1.196 36 V CA 1.129 63.370 62.300 -0.098 0.000 1.132 36 V CB 0.267 32.010 31.823 -0.132 0.000 0.875 36 V HN 0.226 nan 8.190 nan 0.000 0.468 37 D N 0.699 121.027 120.400 -0.121 0.000 2.149 37 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 37 D C 2.081 178.345 176.300 -0.060 0.000 0.990 37 D CA 1.724 55.667 54.000 -0.095 0.000 0.839 37 D CB -0.096 40.643 40.800 -0.102 0.000 0.948 37 D HN 0.487 nan 8.370 nan 0.000 0.460 38 K N -0.009 120.359 120.400 -0.053 0.000 2.147 38 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 38 K C 1.706 178.289 176.600 -0.029 0.000 1.049 38 K CA 1.313 57.578 56.287 -0.037 0.000 0.936 38 K CB -0.001 32.479 32.500 -0.033 0.000 0.722 38 K HN 0.034 nan 8.250 nan 0.000 0.446 39 D N 0.704 121.085 120.400 -0.031 0.000 2.103 39 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 39 D C 1.998 178.286 176.300 -0.019 0.000 0.978 39 D CA 0.902 54.888 54.000 -0.022 0.000 0.829 39 D CB 0.029 40.816 40.800 -0.022 0.000 0.981 39 D HN 0.199 nan 8.370 nan 0.000 0.464 40 L N 0.323 121.529 121.223 -0.028 0.000 2.042 40 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 40 L C 2.740 179.603 176.870 -0.012 0.000 1.076 40 L CA 1.127 55.955 54.840 -0.021 0.000 0.749 40 L CB -0.469 41.569 42.059 -0.035 0.000 0.893 40 L HN 0.050 nan 8.230 nan 0.000 0.432 41 Q N -0.756 119.033 119.800 -0.018 0.000 2.061 41 Q HA -0.237 4.102 4.340 -0.000 0.000 0.204 41 Q C 2.457 178.455 176.000 -0.003 0.000 0.984 41 Q CA 1.985 57.781 55.803 -0.012 0.000 0.846 41 Q CB -0.267 28.459 28.738 -0.019 0.000 0.902 41 Q HN 0.337 nan 8.270 nan 0.000 0.421 42 S N -0.307 115.390 115.700 -0.006 0.000 2.447 42 S HA -0.039 4.431 4.470 -0.000 0.000 0.233 42 S C 1.631 176.234 174.600 0.005 0.000 1.006 42 S CA 0.680 58.880 58.200 -0.001 0.000 0.957 42 S CB 0.048 63.245 63.200 -0.005 0.000 0.773 42 S HN 0.258 nan 8.310 nan 0.000 0.507 43 L N 0.099 121.325 121.223 0.006 0.000 2.316 43 L HA 0.206 4.545 4.340 -0.000 0.000 0.207 43 L C 2.517 179.403 176.870 0.026 0.000 1.070 43 L CA 0.504 55.350 54.840 0.011 0.000 0.820 43 L CB -0.442 41.620 42.059 0.004 0.000 0.992 43 L HN 0.228 nan 8.230 nan 0.000 0.466 44 E N 0.661 120.882 120.200 0.035 0.000 2.097 44 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 44 E C 1.536 178.206 176.600 0.116 0.000 1.000 44 E CA 1.641 58.086 56.400 0.075 0.000 0.804 44 E CB -0.007 29.724 29.700 0.052 0.000 0.740 44 E HN 0.470 nan 8.360 nan 0.000 0.454 45 D N 0.725 121.165 120.400 0.066 0.000 2.087 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 45 D C 2.043 178.384 176.300 0.068 0.000 0.993 45 D CA 0.848 54.888 54.000 0.065 0.000 0.828 45 D CB -0.503 40.316 40.800 0.031 0.000 0.968 45 D HN 0.184 nan 8.370 nan 0.000 0.448 46 I N 0.745 121.337 120.570 0.038 0.000 2.229 46 I HA -0.297 3.872 4.170 -0.000 0.000 0.250 46 I C 2.405 178.528 176.117 0.009 0.000 1.096 46 I CA 0.866 62.178 61.300 0.020 0.000 1.358 46 I CB -0.183 37.822 38.000 0.008 0.000 1.047 46 I HN 0.040 nan 8.210 nan 0.000 0.422 47 L N -0.572 120.652 121.223 0.001 0.000 1.973 47 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 47 L C 2.556 179.358 176.870 -0.113 0.000 1.073 47 L CA 1.727 56.521 54.840 -0.078 0.000 0.746 47 L CB -0.993 40.982 42.059 -0.139 0.000 0.891 47 L HN 0.258 nan 8.230 nan 0.000 0.433 48 H N -0.966 118.102 119.070 -0.003 0.000 2.457 48 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 48 H C 2.375 177.701 175.328 -0.003 0.000 1.064 48 H CA 0.839 56.886 56.048 -0.003 0.000 1.330 48 H CB 0.157 29.917 29.762 -0.003 0.000 1.395 48 H HN 0.286 nan 8.280 nan 0.000 0.541 49 Q N 0.263 120.123 119.800 0.101 0.000 2.049 49 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 49 Q C 2.341 178.357 176.000 0.027 0.000 0.971 49 Q CA 1.613 57.448 55.803 0.053 0.000 0.833 49 Q CB -0.187 28.574 28.738 0.039 0.000 0.896 49 Q HN 0.548 nan 8.270 nan 0.000 0.434 50 V N -0.967 118.954 119.914 0.011 0.000 3.573 50 V HA -0.038 4.082 4.120 -0.000 0.000 0.270 50 V C 1.827 177.914 176.094 -0.011 0.000 1.221 50 V CA 1.419 63.718 62.300 -0.002 0.000 1.163 50 V CB -0.139 31.679 31.823 -0.008 0.000 0.847 50 V HN 0.083 nan 8.190 nan 0.000 0.468 51 E N 2.516 122.707 120.200 -0.015 0.000 2.076 51 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 51 E C 1.768 178.369 176.600 0.002 0.000 0.979 51 E CA 1.822 58.209 56.400 -0.021 0.000 0.807 51 E CB -0.494 29.179 29.700 -0.046 0.000 0.761 51 E HN 0.607 nan 8.360 nan 0.000 0.454 52 N N 0.087 118.798 118.700 0.018 0.000 2.512 52 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 52 N C 0.910 176.426 175.510 0.011 0.000 1.073 52 N CA 0.757 53.818 53.050 0.018 0.000 0.911 52 N CB 0.117 38.619 38.487 0.025 0.000 0.964 52 N HN 0.223 nan 8.380 nan 0.000 0.447 53 K N -1.451 118.954 120.400 0.008 0.000 2.334 53 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 53 K C 1.640 178.241 176.600 0.001 0.000 1.045 53 K CA 0.422 56.712 56.287 0.005 0.000 1.004 53 K CB 0.256 32.758 32.500 0.005 0.000 0.837 53 K HN -0.050 nan 8.250 nan 0.000 0.510 54 T N 0.098 114.651 114.554 -0.003 0.000 3.023 54 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 54 T C 1.925 176.623 174.700 -0.003 0.000 1.093 54 T CA 1.086 63.183 62.100 -0.005 0.000 1.129 54 T CB -0.112 68.749 68.868 -0.012 0.000 0.899 54 T HN 0.084 nan 8.240 nan 0.000 0.491 55 S N 0.432 116.132 115.700 -0.000 0.000 2.423 55 S HA -0.092 4.377 4.470 -0.000 0.000 0.231 55 S C 1.924 176.527 174.600 0.004 0.000 1.014 55 S CA 1.499 59.700 58.200 0.002 0.000 0.965 55 S CB -0.323 62.879 63.200 0.004 0.000 0.785 55 S HN 0.588 nan 8.310 nan 0.000 0.495 56 E N 0.982 121.185 120.200 0.005 0.000 2.110 56 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 56 E C 1.754 178.359 176.600 0.007 0.000 0.988 56 E CA 1.511 57.915 56.400 0.006 0.000 0.804 56 E CB -0.487 29.217 29.700 0.006 0.000 0.745 56 E HN 0.360 nan 8.360 nan 0.000 0.458 57 V N 0.352 120.269 119.914 0.006 0.000 2.488 57 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 57 V C 2.296 178.394 176.094 0.007 0.000 1.046 57 V CA 1.737 64.041 62.300 0.007 0.000 1.053 57 V CB -0.451 31.375 31.823 0.005 0.000 0.679 57 V HN 0.191 nan 8.190 nan 0.000 0.458 58 K N 0.629 121.032 120.400 0.004 0.000 2.057 58 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 58 K C 2.121 178.724 176.600 0.004 0.000 1.050 58 K CA 1.614 57.903 56.287 0.003 0.000 0.935 58 K CB -0.340 32.160 32.500 0.001 0.000 0.715 58 K HN 0.498 nan 8.250 nan 0.000 0.439 59 Q N -0.444 119.359 119.800 0.004 0.000 2.167 59 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 59 Q C 1.810 177.814 176.000 0.006 0.000 0.970 59 Q CA 1.131 56.936 55.803 0.004 0.000 0.855 59 Q CB -0.085 28.656 28.738 0.005 0.000 0.911 59 Q HN 0.210 nan 8.270 nan 0.000 0.438 60 L N 0.389 121.618 121.223 0.009 0.000 2.291 60 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 60 L C 1.759 178.640 176.870 0.018 0.000 1.120 60 L CA 1.059 55.907 54.840 0.015 0.000 0.799 60 L CB -0.076 41.993 42.059 0.018 0.000 0.925 60 L HN 0.192 nan 8.230 nan 0.000 0.446 61 I N -0.336 120.242 120.570 0.014 0.000 2.439 61 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 61 I C 2.327 178.449 176.117 0.008 0.000 1.139 61 I CA 0.998 62.307 61.300 0.015 0.000 1.438 61 I CB -0.880 37.127 38.000 0.012 0.000 1.085 61 I HN 0.385 nan 8.210 nan 0.000 0.427 62 K N 1.123 121.523 120.400 0.001 0.000 2.280 62 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 62 K C 1.951 178.541 176.600 -0.018 0.000 1.047 62 K CA 1.240 57.522 56.287 -0.008 0.000 0.942 62 K CB 0.147 32.642 32.500 -0.008 0.000 0.739 62 K HN 0.262 nan 8.250 nan 0.000 0.457 63 A N 0.195 123.008 122.820 -0.011 0.000 2.132 63 A HA 0.031 4.351 4.320 -0.000 0.000 0.213 63 A C 1.693 179.261 177.584 -0.027 0.000 1.154 63 A CA 0.408 52.431 52.037 -0.024 0.000 0.753 63 A CB 0.010 19.008 19.000 -0.003 0.000 0.826 63 A HN 0.303 nan 8.150 nan 0.000 0.469 64 I N -0.845 119.735 120.570 0.016 0.000 3.603 64 I HA 0.030 4.200 4.170 -0.000 0.000 0.297 64 I C 2.011 178.151 176.117 0.038 0.000 1.269 64 I CA 0.817 62.160 61.300 0.072 0.000 1.361 64 I CB 0.003 38.063 38.000 0.100 0.000 1.063 64 I HN 0.326 nan 8.210 nan 0.000 0.448 65 Q N -0.635 119.162 119.800 -0.005 0.000 2.204 65 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 65 Q C 2.107 178.079 176.000 -0.048 0.000 0.946 65 Q CA 0.978 56.774 55.803 -0.012 0.000 0.859 65 Q CB 0.165 28.898 28.738 -0.008 0.000 0.946 65 Q HN 0.430 nan 8.270 nan 0.000 0.474 66 L N -0.128 121.045 121.223 -0.083 0.000 2.044 66 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 66 L C 2.257 179.024 176.870 -0.172 0.000 1.075 66 L CA 1.281 56.058 54.840 -0.105 0.000 0.747 66 L CB -0.463 41.537 42.059 -0.098 0.000 0.903 66 L HN 0.238 nan 8.230 nan 0.000 0.435 67 T N -1.567 112.790 114.554 -0.329 0.000 2.706 67 T HA -0.112 4.238 4.350 -0.000 0.000 0.255 67 T C 0.386 174.807 174.700 -0.465 0.000 1.048 67 T CA 0.997 62.759 62.100 -0.563 0.000 1.153 67 T CB -0.321 67.855 68.868 -1.152 0.000 0.865 67 T HN 0.099 nan 8.240 nan 0.000 0.414 68 Y N 3.933 124.232 120.300 -0.000 0.000 2.845 68 Y HA 0.377 4.927 4.550 -0.000 0.000 0.385 68 Y C 0.796 176.696 175.900 -0.000 0.000 1.133 68 Y CA -2.159 55.941 58.100 -0.000 0.000 1.660 68 Y CB -1.165 37.294 38.460 -0.000 0.000 1.683 68 Y HN 0.249 nan 8.280 nan 0.000 0.503 69 N N 0.377 119.114 118.700 0.061 0.000 2.327 69 N HA 0.148 4.887 4.740 -0.000 0.000 0.257 69 N C -1.943 173.595 175.510 0.047 0.000 1.281 69 N CA -1.726 51.347 53.050 0.039 0.000 0.942 69 N CB 0.331 38.820 38.487 0.004 0.000 1.199 69 N HN -0.023 nan 8.380 nan 0.000 0.532 70 P HA -0.171 nan 4.420 nan 0.000 0.217 70 P C -0.179 177.137 177.300 0.028 0.000 1.158 70 P CA 1.843 64.959 63.100 0.027 0.000 0.887 70 P CB -0.173 31.537 31.700 0.017 0.000 0.792 71 D N -0.508 119.906 120.400 0.024 0.000 2.943 71 D HA -0.039 4.601 4.640 -0.000 0.000 0.249 71 D C 1.074 177.394 176.300 0.032 0.000 1.231 71 D CA -0.269 53.745 54.000 0.023 0.000 0.979 71 D CB -0.464 40.345 40.800 0.015 0.000 1.053 71 D HN 0.316 nan 8.370 nan 0.000 0.504 72 E N -0.134 120.098 120.200 0.052 0.000 2.209 72 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 72 E C -0.188 176.452 176.600 0.068 0.000 0.993 72 E CA 0.576 57.026 56.400 0.083 0.000 0.819 72 E CB -0.034 29.748 29.700 0.138 0.000 0.745 72 E HN 0.148 nan 8.360 nan 0.000 0.477 73 S N -0.345 115.382 115.700 0.046 0.000 2.721 73 S HA 0.287 4.757 4.470 -0.000 0.000 0.264 73 S C -0.033 174.581 174.600 0.023 0.000 1.161 73 S CA -0.573 57.648 58.200 0.034 0.000 1.113 73 S CB 1.448 64.668 63.200 0.033 0.000 1.079 73 S HN 0.124 nan 8.310 nan 0.000 0.479 74 S N 2.969 118.680 115.700 0.018 0.000 2.515 74 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 74 S C 0.822 175.428 174.600 0.012 0.000 0.987 74 S CA 0.563 58.770 58.200 0.013 0.000 0.936 74 S CB -0.231 62.975 63.200 0.010 0.000 0.766 74 S HN 0.819 nan 8.310 nan 0.000 0.528 75 K N 1.853 122.260 120.400 0.013 0.000 2.219 75 K HA 0.194 4.514 4.320 -0.000 0.000 0.258 75 K C -1.993 174.613 176.600 0.011 0.000 1.008 75 K CA -1.208 55.086 56.287 0.011 0.000 0.928 75 K CB 0.021 32.528 32.500 0.011 0.000 0.983 75 K HN -0.104 nan 8.250 nan 0.000 0.484 76 P HA -0.144 nan 4.420 nan 0.000 0.219 76 P C 0.676 177.981 177.300 0.008 0.000 1.154 76 P CA 0.876 63.981 63.100 0.008 0.000 0.826 76 P CB -0.057 31.647 31.700 0.007 0.000 0.795 77 N N -0.021 118.684 118.700 0.008 0.000 2.060 77 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 77 N C 1.073 176.587 175.510 0.007 0.000 1.028 77 N CA 1.068 54.122 53.050 0.007 0.000 0.861 77 N CB -0.549 37.943 38.487 0.007 0.000 1.029 77 N HN -0.061 nan 8.380 nan 0.000 0.428 78 M N -1.336 118.270 119.600 0.010 0.000 7.319 78 M HA -0.292 4.188 4.480 -0.000 0.000 0.158 78 M C 0.613 176.919 176.300 0.009 0.000 0.480 78 M CA 0.414 55.720 55.300 0.011 0.000 1.311 78 M CB -1.031 31.575 32.600 0.009 0.000 0.421 78 M HN 0.085 nan 8.290 nan 0.000 0.191 79 I N 1.147 121.722 120.570 0.008 0.000 2.916 79 I HA -0.104 4.066 4.170 -0.000 0.000 0.267 79 I C 1.206 177.322 176.117 -0.001 0.000 1.263 79 I CA 1.907 63.209 61.300 0.003 0.000 1.471 79 I CB -0.586 37.412 38.000 -0.003 0.000 1.089 79 I HN 0.595 nan 8.210 nan 0.000 0.468 80 D N 0.811 121.211 120.400 -0.000 0.000 2.735 80 D HA 0.189 4.829 4.640 -0.000 0.000 0.267 80 D C 1.346 177.646 176.300 -0.000 0.000 1.081 80 D CA 0.740 54.739 54.000 -0.002 0.000 0.980 80 D CB -0.498 40.300 40.800 -0.002 0.000 1.129 80 D HN 0.218 nan 8.370 nan 0.000 0.459 81 A N 1.446 124.267 122.820 0.002 0.000 3.051 81 A HA 0.387 4.706 4.320 -0.000 0.000 0.275 81 A C 1.300 178.886 177.584 0.003 0.000 1.900 81 A CA 0.500 52.539 52.037 0.003 0.000 1.496 81 A CB -0.700 18.302 19.000 0.004 0.000 1.013 81 A HN 0.222 nan 8.150 nan 0.000 0.611 82 A N 1.874 124.695 122.820 0.002 0.000 1.823 82 A HA -0.000 4.319 4.320 -0.000 0.000 0.214 82 A C 1.857 179.443 177.584 0.002 0.000 1.227 82 A CA 1.746 53.784 52.037 0.002 0.000 0.616 82 A CB -1.274 17.726 19.000 0.000 0.000 0.874 82 A HN 1.222 nan 8.150 nan 0.000 0.455 83 T N -0.989 113.566 114.554 0.002 0.000 4.475 83 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 83 T C 0.793 175.495 174.700 0.003 0.000 1.160 83 T CA 0.240 62.341 62.100 0.002 0.000 1.091 83 T CB -0.215 68.654 68.868 0.002 0.000 1.377 83 T HN 0.354 nan 8.240 nan 0.000 1.057 84 L N 0.829 122.054 121.223 0.004 0.000 2.156 84 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 84 L C 1.996 178.869 176.870 0.005 0.000 1.095 84 L CA 1.164 56.007 54.840 0.005 0.000 0.770 84 L CB 0.023 42.085 42.059 0.005 0.000 0.914 84 L HN 0.325 nan 8.230 nan 0.000 0.439 85 K N -0.862 119.541 120.400 0.005 0.000 2.393 85 K HA 0.072 4.391 4.320 -0.000 0.000 0.193 85 K C 1.988 178.591 176.600 0.005 0.000 1.026 85 K CA 0.765 57.055 56.287 0.005 0.000 1.064 85 K CB 0.142 32.643 32.500 0.003 0.000 0.833 85 K HN 0.364 nan 8.250 nan 0.000 0.521 86 S N 0.573 116.276 115.700 0.004 0.000 2.414 86 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 86 S C 2.110 176.714 174.600 0.008 0.000 1.022 86 S CA 0.463 58.666 58.200 0.004 0.000 0.958 86 S CB -0.079 63.123 63.200 0.003 0.000 0.797 86 S HN 0.219 nan 8.310 nan 0.000 0.493 87 R N 1.503 122.008 120.500 0.009 0.000 2.115 87 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 87 R C 2.138 178.447 176.300 0.015 0.000 1.111 87 R CA 1.167 57.273 56.100 0.011 0.000 0.976 87 R CB -0.138 30.168 30.300 0.010 0.000 0.870 87 R HN 0.443 nan 8.270 nan 0.000 0.445 88 K N -0.256 120.153 120.400 0.015 0.000 2.057 88 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 88 K C 1.944 178.561 176.600 0.029 0.000 1.049 88 K CA 1.545 57.845 56.287 0.021 0.000 0.931 88 K CB -0.143 32.368 32.500 0.018 0.000 0.714 88 K HN 0.099 nan 8.250 nan 0.000 0.440 89 M N 1.712 121.326 119.600 0.023 0.000 2.288 89 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 89 M C 1.752 178.074 176.300 0.037 0.000 1.072 89 M CA 0.948 56.264 55.300 0.027 0.000 1.132 89 M CB -0.343 32.261 32.600 0.007 0.000 1.386 89 M HN 0.166 nan 8.290 nan 0.000 0.432 90 L N -0.058 121.182 121.223 0.028 0.000 1.951 90 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 90 L C 1.644 178.536 176.870 0.038 0.000 1.078 90 L CA 2.492 57.349 54.840 0.028 0.000 0.778 90 L CB -1.436 40.635 42.059 0.020 0.000 0.893 90 L HN 0.357 nan 8.230 nan 0.000 0.436 91 E N -0.041 120.180 120.200 0.036 0.000 2.118 91 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 91 E C 2.162 178.795 176.600 0.056 0.000 0.992 91 E CA 1.674 58.096 56.400 0.036 0.000 0.804 91 E CB -0.108 29.608 29.700 0.027 0.000 0.741 91 E HN 0.677 nan 8.360 nan 0.000 0.458 92 E N 0.469 120.719 120.200 0.084 0.000 2.107 92 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 92 E C 1.983 178.725 176.600 0.237 0.000 0.982 92 E CA 0.570 57.064 56.400 0.156 0.000 0.809 92 E CB 0.086 29.893 29.700 0.178 0.000 0.756 92 E HN 0.228 nan 8.360 nan 0.000 0.459 93 I N 0.788 121.450 120.570 0.153 0.000 2.202 93 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 93 I C 2.669 178.863 176.117 0.129 0.000 1.091 93 I CA 0.860 62.245 61.300 0.141 0.000 1.368 93 I CB -0.210 37.829 38.000 0.065 0.000 1.058 93 I HN 0.327 nan 8.210 nan 0.000 0.410 94 M N 0.726 120.376 119.600 0.082 0.000 2.267 94 M HA -0.235 4.244 4.480 -0.000 0.000 0.263 94 M C 1.802 178.133 176.300 0.051 0.000 1.063 94 M CA 1.843 57.178 55.300 0.057 0.000 1.090 94 M CB -0.124 32.498 32.600 0.036 0.000 1.392 94 M HN 0.106 nan 8.290 nan 0.000 0.422 95 K N -1.537 118.894 120.400 0.053 0.000 2.400 95 K HA -0.066 4.253 4.320 -0.000 0.000 0.194 95 K C 1.129 177.693 176.600 -0.060 0.000 1.033 95 K CA 0.624 56.904 56.287 -0.012 0.000 1.021 95 K CB 0.208 32.682 32.500 -0.043 0.000 0.808 95 K HN 0.330 nan 8.250 nan 0.000 0.505 96 Y N 0.984 121.293 120.300 0.015 0.000 2.476 96 Y HA -0.065 4.485 4.550 -0.000 0.000 0.283 96 Y C 2.043 177.962 175.900 0.032 0.000 1.109 96 Y CA 0.796 58.909 58.100 0.022 0.000 1.246 96 Y CB 0.470 38.942 38.460 0.019 0.000 1.068 96 Y HN 0.124 nan 8.280 nan 0.000 0.552 97 E N -0.492 119.810 120.200 0.169 0.000 2.230 97 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 97 E C 1.970 178.620 176.600 0.083 0.000 0.987 97 E CA 0.950 57.422 56.400 0.119 0.000 0.841 97 E CB -0.545 29.207 29.700 0.088 0.000 0.783 97 E HN 0.154 nan 8.360 nan 0.000 0.481 98 A N 1.423 124.273 122.820 0.050 0.000 2.019 98 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 98 A C 2.403 179.989 177.584 0.004 0.000 1.164 98 A CA 1.817 53.865 52.037 0.019 0.000 0.644 98 A CB -1.010 17.987 19.000 -0.004 0.000 0.805 98 A HN 0.442 nan 8.150 nan 0.000 0.449 99 S N -0.435 115.273 115.700 0.014 0.000 2.419 99 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 99 S C 1.660 176.278 174.600 0.030 0.000 1.016 99 S CA 1.386 59.574 58.200 -0.020 0.000 0.974 99 S CB -0.494 62.733 63.200 0.045 0.000 0.786 99 S HN 0.295 nan 8.310 nan 0.000 0.492 100 I N 0.969 121.645 120.570 0.176 0.000 2.546 100 I HA 0.094 4.264 4.170 -0.000 0.000 0.255 100 I C 1.647 177.848 176.117 0.139 0.000 1.163 100 I CA 0.579 62.041 61.300 0.269 0.000 1.457 100 I CB -0.399 37.703 38.000 0.168 0.000 1.092 100 I HN 0.235 nan 8.210 nan 0.000 0.434 101 L N -0.305 120.954 121.223 0.059 0.000 2.465 101 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 101 L C 2.402 179.269 176.870 -0.004 0.000 1.145 101 L CA 1.707 56.564 54.840 0.029 0.000 0.834 101 L CB -1.220 40.848 42.059 0.015 0.000 0.944 101 L HN 0.405 nan 8.230 nan 0.000 0.451 102 T N -6.060 108.455 114.554 -0.065 0.000 3.051 102 T HA -0.040 4.310 4.350 -0.000 0.000 0.255 102 T C 1.717 176.332 174.700 -0.141 0.000 1.085 102 T CA 0.410 62.436 62.100 -0.123 0.000 1.109 102 T CB -0.363 68.391 68.868 -0.191 0.000 0.921 102 T HN 0.350 nan 8.240 nan 0.000 0.488 103 H N 1.765 120.846 119.070 0.017 0.000 2.462 103 H HA 0.032 4.588 4.556 -0.000 0.000 0.292 103 H C 2.321 177.666 175.328 0.028 0.000 1.049 103 H CA 1.416 57.478 56.048 0.023 0.000 1.334 103 H CB 0.031 29.807 29.762 0.024 0.000 1.404 103 H HN 0.519 nan 8.280 nan 0.000 0.544 104 D N 0.405 120.880 120.400 0.125 0.000 2.224 104 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 104 D C 1.952 178.292 176.300 0.066 0.000 0.965 104 D CA 1.441 55.490 54.000 0.083 0.000 0.852 104 D CB -0.062 40.774 40.800 0.060 0.000 0.947 104 D HN 0.440 nan 8.370 nan 0.000 0.494 105 S N -0.330 115.400 115.700 0.050 0.000 2.446 105 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 105 S C 1.989 176.631 174.600 0.070 0.000 1.016 105 S CA 0.775 59.003 58.200 0.047 0.000 0.943 105 S CB -0.187 63.025 63.200 0.019 0.000 0.786 105 S HN 0.180 nan 8.310 nan 0.000 0.508 106 S N -0.090 115.655 115.700 0.074 0.000 2.603 106 S HA 0.249 4.719 4.470 -0.000 0.000 0.220 106 S C 1.232 175.923 174.600 0.153 0.000 0.967 106 S CA -0.059 58.206 58.200 0.108 0.000 0.920 106 S CB -0.420 62.837 63.200 0.096 0.000 0.773 106 S HN 0.458 nan 8.310 nan 0.000 0.529 107 I N 1.044 121.690 120.570 0.126 0.000 3.172 107 I HA 0.321 4.490 4.170 -0.000 0.000 0.278 107 I C 2.200 178.371 176.117 0.089 0.000 1.174 107 I CA 0.329 61.690 61.300 0.101 0.000 1.445 107 I CB -0.122 37.920 38.000 0.070 0.000 1.175 107 I HN 0.116 nan 8.210 nan 0.000 0.447 108 R N -0.782 119.774 120.500 0.093 0.000 2.105 108 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 108 R C 2.220 178.581 176.300 0.103 0.000 1.135 108 R CA 2.082 58.231 56.100 0.082 0.000 0.967 108 R CB -0.663 29.683 30.300 0.077 0.000 0.861 108 R HN 0.415 nan 8.270 nan 0.000 0.442 109 Y N 0.929 121.250 120.300 0.034 0.000 2.070 109 Y HA -0.220 4.330 4.550 -0.000 0.000 0.279 109 Y C 1.864 177.791 175.900 0.045 0.000 1.134 109 Y CA 1.333 59.455 58.100 0.036 0.000 1.113 109 Y CB -0.283 38.196 38.460 0.030 0.000 0.981 109 Y HN -0.044 nan 8.280 nan 0.000 0.487 110 L N 1.204 122.433 121.223 0.010 0.000 2.642 110 L HA -0.131 4.209 4.340 -0.000 0.000 0.236 110 L C 1.993 178.819 176.870 -0.074 0.000 1.169 110 L CA 1.305 56.099 54.840 -0.077 0.000 0.851 110 L CB -0.835 41.273 42.059 0.081 0.000 0.968 110 L HN 0.498 nan 8.230 nan 0.000 0.453 111 Q N -0.819 118.949 119.800 -0.053 0.000 2.387 111 Q HA -0.074 4.265 4.340 -0.000 0.000 0.208 111 Q C 1.663 177.699 176.000 0.061 0.000 0.935 111 Q CA 0.732 56.545 55.803 0.017 0.000 0.891 111 Q CB 0.284 29.033 28.738 0.018 0.000 1.007 111 Q HN 0.478 nan 8.270 nan 0.000 0.548 112 E N 1.034 121.211 120.200 -0.039 0.000 2.338 112 E HA -0.062 4.287 4.350 -0.000 0.000 0.197 112 E C 1.825 178.345 176.600 -0.133 0.000 1.007 112 E CA 0.599 56.966 56.400 -0.056 0.000 0.849 112 E CB -0.021 29.652 29.700 -0.045 0.000 0.774 112 E HN 0.367 nan 8.360 nan 0.000 0.506 113 I N -0.039 120.383 120.570 -0.246 0.000 2.406 113 I HA -0.224 3.946 4.170 -0.000 0.000 0.249 113 I C 2.039 178.113 176.117 -0.070 0.000 1.122 113 I CA 0.834 61.996 61.300 -0.231 0.000 1.431 113 I CB 0.054 37.822 38.000 -0.386 0.000 1.087 113 I HN 0.189 nan 8.210 nan 0.000 0.424 114 Y N 1.367 121.589 120.300 -0.129 0.000 2.163 114 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 114 Y C 2.276 178.138 175.900 -0.062 0.000 1.136 114 Y CA 1.812 59.866 58.100 -0.076 0.000 1.147 114 Y CB -0.821 37.603 38.460 -0.060 0.000 0.987 114 Y HN 0.133 nan 8.280 nan 0.000 0.509 115 N N 0.010 118.606 118.700 -0.173 0.000 2.348 115 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 115 N C 1.904 177.273 175.510 -0.234 0.000 1.019 115 N CA 1.294 54.178 53.050 -0.277 0.000 0.880 115 N CB -0.121 38.355 38.487 -0.018 0.000 0.965 115 N HN 0.524 nan 8.380 nan 0.000 0.437 116 S N 0.424 116.022 115.700 -0.170 0.000 2.324 116 S HA 0.069 4.539 4.470 -0.000 0.000 0.210 116 S C 1.596 176.113 174.600 -0.138 0.000 1.027 116 S CA 0.364 58.488 58.200 -0.126 0.000 0.945 116 S CB -0.295 62.854 63.200 -0.085 0.000 0.908 116 S HN 0.332 nan 8.310 nan 0.000 0.496 117 N N 1.170 119.795 118.700 -0.125 0.000 2.096 117 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 117 N C 1.571 176.999 175.510 -0.136 0.000 1.017 117 N CA 1.667 54.657 53.050 -0.102 0.000 0.870 117 N CB -0.362 38.086 38.487 -0.065 0.000 1.024 117 N HN 0.391 nan 8.380 nan 0.000 0.434 118 N N 0.756 119.308 118.700 -0.246 0.000 2.062 118 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 118 N C 1.676 177.076 175.510 -0.184 0.000 1.042 118 N CA 0.897 53.787 53.050 -0.267 0.000 0.845 118 N CB -0.215 37.946 38.487 -0.542 0.000 1.024 118 N HN 0.134 nan 8.380 nan 0.000 0.424 119 Q N 0.707 120.393 119.800 -0.190 0.000 2.291 119 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 119 Q C 1.651 177.601 176.000 -0.083 0.000 0.970 119 Q CA 1.072 56.802 55.803 -0.123 0.000 0.876 119 Q CB -0.061 28.610 28.738 -0.112 0.000 0.935 119 Q HN 0.359 nan 8.270 nan 0.000 0.455 120 K N -0.077 120.274 120.400 -0.081 0.000 2.103 120 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 120 K C 2.035 178.607 176.600 -0.047 0.000 1.052 120 K CA 0.619 56.873 56.287 -0.055 0.000 0.945 120 K CB -0.021 32.450 32.500 -0.049 0.000 0.722 120 K HN 0.140 nan 8.250 nan 0.000 0.443 121 I N 0.368 120.906 120.570 -0.054 0.000 2.286 121 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 121 I C 2.187 178.284 176.117 -0.034 0.000 1.115 121 I CA 0.731 62.006 61.300 -0.041 0.000 1.392 121 I CB -0.174 37.800 38.000 -0.043 0.000 1.065 121 I HN 0.053 nan 8.210 nan 0.000 0.418 122 V N 1.561 121.451 119.914 -0.040 0.000 2.568 122 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 122 V C 1.664 177.743 176.094 -0.025 0.000 1.072 122 V CA 2.517 64.799 62.300 -0.031 0.000 1.084 122 V CB -0.683 31.120 31.823 -0.033 0.000 0.676 122 V HN 0.538 nan 8.190 nan 0.000 0.469 123 N N -0.574 118.110 118.700 -0.027 0.000 2.415 123 N HA 0.047 4.787 4.740 -0.000 0.000 0.176 123 N C 1.575 177.074 175.510 -0.018 0.000 1.042 123 N CA 0.874 53.911 53.050 -0.022 0.000 0.902 123 N CB 0.054 38.527 38.487 -0.023 0.000 0.986 123 N HN 0.508 nan 8.380 nan 0.000 0.447 124 L N 0.953 122.164 121.223 -0.020 0.000 2.131 124 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 124 L C 1.939 178.801 176.870 -0.014 0.000 1.087 124 L CA 1.068 55.898 54.840 -0.016 0.000 0.767 124 L CB 0.048 42.097 42.059 -0.017 0.000 0.917 124 L HN -0.063 nan 8.230 nan 0.000 0.441 125 K N 0.232 120.623 120.400 -0.015 0.000 2.063 125 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 125 K C 1.955 178.549 176.600 -0.011 0.000 1.048 125 K CA 1.554 57.833 56.287 -0.013 0.000 0.928 125 K CB -0.135 32.357 32.500 -0.014 0.000 0.713 125 K HN 0.337 nan 8.250 nan 0.000 0.442 126 E N 0.855 121.048 120.200 -0.012 0.000 2.021 126 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 126 E C 1.945 178.540 176.600 -0.009 0.000 1.015 126 E CA 1.516 57.910 56.400 -0.010 0.000 0.824 126 E CB -0.134 29.560 29.700 -0.010 0.000 0.762 126 E HN 0.177 nan 8.360 nan 0.000 0.454 127 K N -0.033 120.361 120.400 -0.009 0.000 2.127 127 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 127 K C 1.864 178.460 176.600 -0.007 0.000 1.047 127 K CA 1.540 57.822 56.287 -0.008 0.000 0.927 127 K CB -0.052 32.443 32.500 -0.008 0.000 0.716 127 K HN 0.027 nan 8.250 nan 0.000 0.450 128 V N 0.364 120.273 119.914 -0.007 0.000 2.548 128 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 128 V C 2.257 178.348 176.094 -0.006 0.000 1.055 128 V CA 1.717 64.013 62.300 -0.006 0.000 1.065 128 V CB -0.446 31.373 31.823 -0.007 0.000 0.681 128 V HN 0.402 nan 8.190 nan 0.000 0.462 129 A N -0.628 122.188 122.820 -0.006 0.000 1.968 129 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 129 A C 2.159 179.740 177.584 -0.005 0.000 1.169 129 A CA 1.464 53.498 52.037 -0.005 0.000 0.638 129 A CB -0.315 18.682 19.000 -0.006 0.000 0.812 129 A HN 0.505 nan 8.150 nan 0.000 0.446 130 Q N -0.796 119.000 119.800 -0.005 0.000 2.123 130 Q HA 0.068 4.408 4.340 -0.000 0.000 0.196 130 Q C 2.018 178.015 176.000 -0.005 0.000 0.958 130 Q CA 0.680 56.480 55.803 -0.005 0.000 0.841 130 Q CB -0.286 28.448 28.738 -0.005 0.000 0.915 130 Q HN 0.546 nan 8.270 nan 0.000 0.455 131 L N 0.889 122.109 121.223 -0.005 0.000 2.079 131 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 131 L C 1.936 178.804 176.870 -0.004 0.000 1.081 131 L CA 2.046 56.883 54.840 -0.005 0.000 0.752 131 L CB -0.587 41.469 42.059 -0.005 0.000 0.896 131 L HN 0.418 nan 8.230 nan 0.000 0.433 132 E N -0.230 119.967 120.200 -0.004 0.000 2.077 132 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 132 E C 2.051 178.648 176.600 -0.004 0.000 0.989 132 E CA 1.138 57.535 56.400 -0.004 0.000 0.800 132 E CB 0.005 29.703 29.700 -0.004 0.000 0.746 132 E HN 0.573 nan 8.360 nan 0.000 0.452 133 A N 0.685 123.503 122.820 -0.004 0.000 2.131 133 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 133 A C 1.901 179.483 177.584 -0.004 0.000 1.158 133 A CA 1.112 53.147 52.037 -0.004 0.000 0.665 133 A CB -0.201 18.797 19.000 -0.004 0.000 0.795 133 A HN 0.273 nan 8.150 nan 0.000 0.460 134 Q N -1.736 118.062 119.800 -0.004 0.000 2.360 134 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 134 Q C 0.315 176.312 176.000 -0.004 0.000 0.915 134 Q CA 0.358 56.159 55.803 -0.004 0.000 0.943 134 Q CB 0.162 28.898 28.738 -0.004 0.000 1.064 134 Q HN 0.637 nan 8.270 nan 0.000 0.511 135 C N 1.495 120.793 119.300 -0.004 0.000 2.513 135 C HA 0.302 4.762 4.460 -0.000 0.000 0.281 135 C C 1.490 176.478 174.990 -0.004 0.000 1.501 135 C CA -0.509 58.507 59.018 -0.004 0.000 1.749 135 C CB -0.247 27.490 27.740 -0.004 0.000 2.955 135 C HN 0.352 nan 8.230 nan 0.000 0.532 136 Q N 0.294 120.091 119.800 -0.004 0.000 2.499 136 Q HA 0.128 4.468 4.340 -0.000 0.000 0.213 136 Q C 0.449 176.447 176.000 -0.004 0.000 0.929 136 Q CA 0.450 56.251 55.803 -0.004 0.000 0.904 136 Q CB -0.072 28.664 28.738 -0.003 0.000 1.052 136 Q HN 0.552 nan 8.270 nan 0.000 0.589 137 E N 3.402 123.599 120.200 -0.005 0.000 2.502 137 E HA 0.057 4.406 4.350 -0.000 0.000 0.261 137 E C -1.816 174.781 176.600 -0.006 0.000 0.974 137 E CA -0.554 55.843 56.400 -0.005 0.000 0.936 137 E CB -0.053 29.643 29.700 -0.006 0.000 0.926 137 E HN 0.209 nan 8.360 nan 0.000 0.459 138 P HA 0.224 nan 4.420 nan 0.000 0.281 138 P C -0.431 176.864 177.300 -0.008 0.000 1.281 138 P CA -0.693 62.404 63.100 -0.006 0.000 0.811 138 P CB 0.719 32.416 31.700 -0.005 0.000 1.154 139 C N 0.875 120.170 119.300 -0.008 0.000 2.633 139 C HA 0.085 4.545 4.460 -0.000 0.000 0.415 139 C C 1.132 176.115 174.990 -0.012 0.000 1.393 139 C CA 0.027 59.039 59.018 -0.010 0.000 1.700 139 C CB -1.783 25.951 27.740 -0.010 0.000 2.541 139 C HN 0.467 nan 8.230 nan 0.000 0.603 140 K N 3.084 123.476 120.400 -0.014 0.000 2.382 140 K HA 0.054 4.374 4.320 -0.000 0.000 0.286 140 K C 0.002 176.590 176.600 -0.020 0.000 1.062 140 K CA 0.335 56.611 56.287 -0.017 0.000 1.000 140 K CB 0.031 32.520 32.500 -0.018 0.000 0.954 140 K HN 0.637 nan 8.250 nan 0.000 0.470 141 D N 3.630 124.017 120.400 -0.022 0.000 2.339 141 D HA -0.019 4.621 4.640 -0.000 0.000 0.256 141 D C 0.758 177.039 176.300 -0.031 0.000 1.214 141 D CA 0.121 54.107 54.000 -0.024 0.000 0.877 141 D CB 0.974 41.761 40.800 -0.022 0.000 1.111 141 D HN 0.724 nan 8.370 nan 0.000 0.478 142 T N 0.903 115.440 114.554 -0.029 0.000 2.594 142 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 142 T C 1.529 176.204 174.700 -0.042 0.000 1.070 142 T CA 1.335 63.416 62.100 -0.032 0.000 1.166 142 T CB -0.830 68.023 68.868 -0.025 0.000 0.862 142 T HN 0.339 nan 8.240 nan 0.000 0.436 143 V N 3.141 123.032 119.914 -0.039 0.000 2.415 143 V HA 0.228 4.348 4.120 -0.000 0.000 0.252 143 V C -0.357 175.698 176.094 -0.065 0.000 1.043 143 V CA -0.275 61.998 62.300 -0.046 0.000 1.149 143 V CB -1.316 30.487 31.823 -0.034 0.000 1.143 143 V HN 0.541 nan 8.190 nan 0.000 0.478 144 Q N 5.287 125.028 119.800 -0.099 0.000 2.266 144 Q HA 0.647 4.987 4.340 -0.000 0.000 0.261 144 Q C -0.535 175.338 176.000 -0.211 0.000 0.985 144 Q CA -0.570 55.152 55.803 -0.134 0.000 0.873 144 Q CB 2.928 31.579 28.738 -0.145 0.000 1.306 144 Q HN 0.768 nan 8.270 nan 0.000 0.447 145 I N 1.598 122.047 120.570 -0.203 0.000 2.428 145 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 145 I C -0.192 175.735 176.117 -0.318 0.000 0.985 145 I CA -0.648 60.500 61.300 -0.253 0.000 1.260 145 I CB 0.997 38.883 38.000 -0.191 0.000 1.389 145 I HN 0.611 nan 8.210 nan 0.000 0.484 146 H N 3.196 122.034 119.070 -0.388 0.000 2.679 146 H HA 0.050 4.606 4.556 -0.000 0.000 0.369 146 H C 0.069 175.288 175.328 -0.182 0.000 1.178 146 H CA 0.075 55.881 56.048 -0.403 0.000 1.419 146 H CB 0.678 29.882 29.762 -0.931 0.000 1.458 146 H HN 0.523 nan 8.280 nan 0.000 0.605 147 D N 0.940 121.378 120.400 0.064 0.000 2.379 147 D HA 0.085 4.724 4.640 -0.000 0.000 0.208 147 D C 0.152 176.542 176.300 0.150 0.000 1.065 147 D CA 0.201 54.259 54.000 0.097 0.000 0.848 147 D CB 0.540 41.376 40.800 0.060 0.000 0.949 147 D HN 0.286 nan 8.370 nan 0.000 0.509 148 I N 0.020 120.716 120.570 0.209 0.000 2.607 148 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 148 I C -0.202 176.081 176.117 0.277 0.000 0.995 148 I CA -0.476 60.953 61.300 0.216 0.000 1.148 148 I CB 2.152 40.273 38.000 0.202 0.000 1.323 148 I HN -0.287 nan 8.210 nan 0.000 0.461 149 T N 1.967 116.627 114.554 0.177 0.000 2.886 149 T HA 0.609 4.959 4.350 -0.000 0.000 0.330 149 T C -0.217 174.532 174.700 0.081 0.000 1.488 149 T CA -0.451 61.744 62.100 0.159 0.000 1.054 149 T CB 2.218 71.208 68.868 0.203 0.000 1.348 149 T HN 0.998 nan 8.240 nan 0.000 0.489 150 G N 0.963 109.797 108.800 0.057 0.000 3.111 150 G HA2 0.453 4.413 3.960 -0.000 0.000 0.158 150 G HA3 0.453 4.413 3.960 -0.000 0.000 0.158 150 G C 0.014 174.930 174.900 0.027 0.000 1.161 150 G CA -0.325 44.792 45.100 0.028 0.000 1.025 150 G HN 0.509 nan 8.290 nan 0.000 0.619 151 K N 0.266 120.677 120.400 0.017 0.000 2.166 151 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 151 K C 0.273 176.905 176.600 0.053 0.000 1.052 151 K CA 1.233 57.536 56.287 0.027 0.000 0.969 151 K CB 0.300 32.816 32.500 0.027 0.000 0.761 151 K HN 0.620 nan 8.250 nan 0.000 0.459 152 D N -2.912 117.514 120.400 0.043 0.000 2.653 152 D HA 0.003 4.643 4.640 -0.000 0.000 0.258 152 D C 0.613 176.899 176.300 -0.024 0.000 1.252 152 D CA -0.500 53.535 54.000 0.059 0.000 0.777 152 D CB 0.541 41.433 40.800 0.152 0.000 1.339 152 D HN -0.041 nan 8.370 nan 0.000 0.422 153 c N 0.218 118.789 118.600 -0.049 0.000 2.366 153 c HA -0.236 4.334 4.570 -0.000 0.000 0.271 153 c C 2.503 176.487 174.090 -0.176 0.000 1.152 153 c CA 1.813 58.042 56.329 -0.167 0.000 1.809 153 c CB -1.312 41.130 42.510 -0.112 0.000 2.107 153 c HN 0.698 nan 8.230 nan 0.000 0.455 154 Q N 1.284 121.011 119.800 -0.122 0.000 1.967 154 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 154 Q C 1.768 177.693 176.000 -0.124 0.000 0.985 154 Q CA 2.368 58.083 55.803 -0.147 0.000 0.839 154 Q CB -0.828 27.813 28.738 -0.161 0.000 0.906 154 Q HN 0.658 nan 8.270 nan 0.000 0.423 155 D N -0.490 119.858 120.400 -0.087 0.000 2.133 155 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 155 D C 1.911 178.163 176.300 -0.080 0.000 0.997 155 D CA 1.322 55.281 54.000 -0.068 0.000 0.840 155 D CB -0.334 40.445 40.800 -0.035 0.000 0.947 155 D HN 0.404 nan 8.370 nan 0.000 0.452 156 I N 0.230 120.734 120.570 -0.111 0.000 2.087 156 I HA -0.381 3.788 4.170 -0.000 0.000 0.240 156 I C 2.305 178.327 176.117 -0.159 0.000 1.054 156 I CA 1.642 62.846 61.300 -0.161 0.000 1.311 156 I CB -0.256 37.541 38.000 -0.339 0.000 1.024 156 I HN 0.098 nan 8.210 nan 0.000 0.402 157 A N 0.129 122.839 122.820 -0.183 0.000 1.969 157 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 157 A C 1.964 179.488 177.584 -0.099 0.000 1.169 157 A CA 1.632 53.581 52.037 -0.148 0.000 0.635 157 A CB -0.677 18.229 19.000 -0.157 0.000 0.810 157 A HN 0.494 nan 8.150 nan 0.000 0.445 158 N N -0.080 118.564 118.700 -0.093 0.000 2.289 158 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 158 N C 1.455 176.936 175.510 -0.049 0.000 1.016 158 N CA 1.242 54.250 53.050 -0.070 0.000 0.872 158 N CB -0.143 38.303 38.487 -0.068 0.000 0.973 158 N HN 0.584 nan 8.380 nan 0.000 0.433 159 K N -0.842 119.532 120.400 -0.043 0.000 2.262 159 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 159 K C 1.358 177.950 176.600 -0.013 0.000 1.049 159 K CA 0.700 56.974 56.287 -0.022 0.000 0.979 159 K CB 0.728 33.222 32.500 -0.009 0.000 0.773 159 K HN 0.197 nan 8.250 nan 0.000 0.474 160 G N 0.424 109.212 108.800 -0.021 0.000 4.399 160 G HA2 0.057 4.017 3.960 -0.000 0.000 0.159 160 G HA3 0.057 4.017 3.960 -0.000 0.000 0.159 160 G C -0.633 174.260 174.900 -0.011 0.000 1.458 160 G CA -0.067 45.028 45.100 -0.008 0.000 0.942 160 G HN 0.281 nan 8.290 nan 0.000 0.306 161 A N 0.964 123.786 122.820 0.004 0.000 2.406 161 A HA 0.565 4.885 4.320 -0.000 0.000 0.243 161 A C 1.088 178.655 177.584 -0.028 0.000 1.082 161 A CA 1.155 53.202 52.037 0.017 0.000 0.786 161 A CB 0.320 19.372 19.000 0.086 0.000 1.029 161 A HN 0.803 nan 8.150 nan 0.000 0.495 162 K N 0.634 121.025 120.400 -0.015 0.000 2.517 162 K HA 0.157 4.477 4.320 -0.000 0.000 0.210 162 K C -0.244 176.345 176.600 -0.019 0.000 1.166 162 K CA 0.041 56.311 56.287 -0.029 0.000 1.030 162 K CB 0.205 32.696 32.500 -0.014 0.000 0.974 162 K HN 0.707 nan 8.250 nan 0.000 0.585 163 Q N 1.555 121.345 119.800 -0.017 0.000 2.288 163 Q HA 0.240 4.580 4.340 -0.000 0.000 0.254 163 Q C -0.676 175.309 176.000 -0.026 0.000 0.932 163 Q CA -0.140 55.662 55.803 -0.001 0.000 0.902 163 Q CB 1.558 30.328 28.738 0.053 0.000 1.203 163 Q HN 0.048 nan 8.270 nan 0.000 0.415 164 S N 2.007 117.718 115.700 0.017 0.000 3.483 164 S HA 0.419 4.888 4.470 -0.000 0.000 0.274 164 S C -0.033 174.582 174.600 0.024 0.000 1.289 164 S CA -0.427 57.751 58.200 -0.037 0.000 0.938 164 S CB 0.100 63.336 63.200 0.060 0.000 1.453 164 S HN 0.720 nan 8.310 nan 0.000 0.494 165 G N 1.389 110.190 108.800 0.002 0.000 3.243 165 G HA2 0.690 4.649 3.960 -0.000 0.000 0.248 165 G HA3 0.690 4.649 3.960 -0.000 0.000 0.248 165 G C -1.383 173.587 174.900 0.115 0.000 1.267 165 G CA -0.858 44.341 45.100 0.165 0.000 0.906 165 G HN 0.424 nan 8.290 nan 0.000 0.592 166 L N 0.213 121.496 121.223 0.099 0.000 2.295 166 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 166 L C -1.145 175.616 176.870 -0.182 0.000 1.035 166 L CA -0.500 54.368 54.840 0.047 0.000 0.806 166 L CB 1.296 43.352 42.059 -0.005 0.000 1.214 166 L HN 0.417 nan 8.230 nan 0.000 0.426 167 Y N 1.264 121.476 120.300 -0.148 0.000 2.609 167 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 167 Y C -0.453 175.309 175.900 -0.231 0.000 1.058 167 Y CA -1.181 56.823 58.100 -0.161 0.000 1.055 167 Y CB 1.361 39.788 38.460 -0.056 0.000 1.292 167 Y HN 0.255 nan 8.280 nan 0.000 0.476 168 F N 2.555 122.644 119.950 0.231 0.000 2.377 168 F HA 0.714 5.241 4.527 -0.000 0.000 0.328 168 F C 0.039 175.926 175.800 0.144 0.000 1.094 168 F CA -0.721 57.377 58.000 0.162 0.000 1.093 168 F CB 1.076 40.135 39.000 0.099 0.000 1.214 168 F HN 0.208 nan 8.300 nan 0.000 0.518 169 I N -0.138 120.618 120.570 0.311 0.000 2.710 169 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 169 I C -1.415 174.722 176.117 0.032 0.000 1.318 169 I CA -1.001 60.392 61.300 0.155 0.000 1.045 169 I CB 2.124 40.206 38.000 0.137 0.000 1.307 169 I HN 0.477 nan 8.210 nan 0.000 0.424 170 K N 6.365 126.754 120.400 -0.017 0.000 2.473 170 K HA 0.578 4.898 4.320 -0.000 0.000 0.246 170 K C -2.686 173.870 176.600 -0.074 0.000 1.011 170 K CA -1.617 54.607 56.287 -0.104 0.000 0.984 170 K CB 1.329 33.775 32.500 -0.090 0.000 1.250 170 K HN 0.323 nan 8.250 nan 0.000 0.454 171 P HA -0.063 nan 4.420 nan 0.000 0.269 171 P C 0.532 177.801 177.300 -0.053 0.000 1.209 171 P CA -0.405 62.669 63.100 -0.044 0.000 0.776 171 P CB 0.637 32.312 31.700 -0.042 0.000 0.876 172 L N 3.227 124.435 121.223 -0.024 0.000 2.042 172 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 172 L C 1.842 178.694 176.870 -0.030 0.000 1.076 172 L CA 2.040 56.866 54.840 -0.023 0.000 0.749 172 L CB -0.937 41.116 42.059 -0.009 0.000 0.893 172 L HN 0.358 nan 8.230 nan 0.000 0.432 173 K N -0.783 119.599 120.400 -0.030 0.000 2.439 173 K HA 0.111 4.431 4.320 -0.000 0.000 0.197 173 K C 0.769 177.351 176.600 -0.030 0.000 1.041 173 K CA 0.336 56.609 56.287 -0.023 0.000 0.970 173 K CB -0.090 32.400 32.500 -0.017 0.000 0.773 173 K HN 0.332 nan 8.250 nan 0.000 0.479 174 A N 2.292 125.076 122.820 -0.060 0.000 2.425 174 A HA 0.038 4.357 4.320 -0.000 0.000 0.249 174 A C 0.792 178.332 177.584 -0.074 0.000 1.084 174 A CA -0.505 51.480 52.037 -0.087 0.000 0.781 174 A CB 0.229 19.116 19.000 -0.188 0.000 1.019 174 A HN 0.325 nan 8.150 nan 0.000 0.490 175 N N 2.005 120.671 118.700 -0.056 0.000 2.176 175 N HA -0.090 4.650 4.740 -0.000 0.000 0.187 175 N C 1.078 176.551 175.510 -0.063 0.000 1.043 175 N CA 0.730 53.755 53.050 -0.043 0.000 0.851 175 N CB -0.376 38.101 38.487 -0.016 0.000 1.018 175 N HN 0.820 nan 8.380 nan 0.000 0.436 176 Q N 0.608 120.367 119.800 -0.069 0.000 2.214 176 Q HA 0.169 4.509 4.340 -0.000 0.000 0.168 176 Q C -0.694 175.202 176.000 -0.173 0.000 1.047 176 Q CA -0.353 55.397 55.803 -0.088 0.000 1.102 176 Q CB 0.757 29.469 28.738 -0.043 0.000 1.458 176 Q HN 0.405 nan 8.270 nan 0.000 0.561 177 Q N -0.925 118.760 119.800 -0.191 0.000 2.685 177 Q HA 0.590 4.930 4.340 -0.000 0.000 0.301 177 Q C -1.467 174.453 176.000 -0.133 0.000 0.924 177 Q CA -0.789 54.809 55.803 -0.340 0.000 0.755 177 Q CB 0.962 29.570 28.738 -0.217 0.000 1.470 177 Q HN 0.467 nan 8.270 nan 0.000 0.434 178 F N -1.612 118.426 119.950 0.147 0.000 2.745 178 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 178 F C -1.913 174.044 175.800 0.262 0.000 1.155 178 F CA -1.702 56.418 58.000 0.201 0.000 0.937 178 F CB 0.468 39.519 39.000 0.084 0.000 1.361 178 F HN 0.623 nan 8.300 nan 0.000 0.472 179 L N 2.228 123.733 121.223 0.469 0.000 2.322 179 L HA 0.874 5.214 4.340 -0.000 0.000 0.279 179 L C -0.738 176.129 176.870 -0.006 0.000 1.036 179 L CA -0.626 54.278 54.840 0.107 0.000 0.807 179 L CB 1.684 43.656 42.059 -0.144 0.000 1.226 179 L HN 0.836 nan 8.230 nan 0.000 0.433 180 V N 1.176 121.089 119.914 -0.001 0.000 3.077 180 V HA 0.349 4.469 4.120 -0.000 0.000 0.299 180 V C -1.244 174.890 176.094 0.066 0.000 1.276 180 V CA -1.028 61.254 62.300 -0.030 0.000 0.993 180 V CB 1.122 32.954 31.823 0.015 0.000 1.076 180 V HN 0.608 nan 8.190 nan 0.000 0.434 181 Y N 2.917 123.195 120.300 -0.037 0.000 2.637 181 Y HA 0.502 5.052 4.550 -0.000 0.000 0.350 181 Y C 0.358 176.320 175.900 0.104 0.000 1.069 181 Y CA -0.333 57.797 58.100 0.050 0.000 1.397 181 Y CB 0.125 38.625 38.460 0.066 0.000 1.163 181 Y HN 0.912 nan 8.280 nan 0.000 0.527 182 c N 7.049 125.443 118.600 -0.343 0.000 2.373 182 c HA 0.220 4.790 4.570 -0.000 0.000 0.354 182 c C 0.275 174.008 174.090 -0.595 0.000 1.249 182 c CA -0.724 55.393 56.329 -0.353 0.000 1.784 182 c CB -0.821 41.442 42.510 -0.411 0.000 2.408 182 c HN 0.799 nan 8.230 nan 0.000 0.542 183 E N 4.258 124.278 120.200 -0.299 0.000 2.134 183 E HA 0.616 4.965 4.350 -0.000 0.000 0.278 183 E C -0.970 175.642 176.600 0.020 0.000 0.959 183 E CA -0.290 56.034 56.400 -0.127 0.000 0.783 183 E CB 0.669 30.448 29.700 0.130 0.000 1.095 183 E HN 0.653 nan 8.360 nan 0.000 0.399 184 I N 3.422 123.984 120.570 -0.014 0.000 2.846 184 I HA 0.309 4.479 4.170 -0.000 0.000 0.307 184 I C -0.251 175.893 176.117 0.044 0.000 1.053 184 I CA -1.045 60.257 61.300 0.004 0.000 1.050 184 I CB 1.853 39.811 38.000 -0.069 0.000 1.239 184 I HN 0.617 nan 8.210 nan 0.000 0.439 185 D N 2.518 122.946 120.400 0.047 0.000 2.525 185 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 185 D C 0.948 177.254 176.300 0.010 0.000 1.072 185 D CA -0.671 53.352 54.000 0.039 0.000 1.067 185 D CB 1.009 41.846 40.800 0.061 0.000 1.282 185 D HN 0.602 nan 8.370 nan 0.000 0.587 186 G N -0.735 108.070 108.800 0.009 0.000 2.501 186 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 186 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 186 G C 1.238 176.131 174.900 -0.011 0.000 1.114 186 G CA 0.902 46.002 45.100 -0.001 0.000 0.757 186 G HN 0.436 nan 8.290 nan 0.000 0.559 187 S N -0.370 115.322 115.700 -0.012 0.000 2.562 187 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 187 S C 1.738 176.310 174.600 -0.047 0.000 0.975 187 S CA 1.096 59.280 58.200 -0.027 0.000 0.918 187 S CB -0.371 62.814 63.200 -0.024 0.000 0.772 187 S HN 1.367 nan 8.310 nan 0.000 0.531 188 G N 1.722 110.492 108.800 -0.049 0.000 2.212 188 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.255 188 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.255 188 G C -0.470 174.365 174.900 -0.109 0.000 1.062 188 G CA 0.018 45.075 45.100 -0.072 0.000 0.815 188 G HN 0.641 nan 8.290 nan 0.000 0.497 189 N N -0.222 118.406 118.700 -0.121 0.000 2.456 189 N HA 0.579 5.319 4.740 -0.000 0.000 0.296 189 N C 0.463 175.834 175.510 -0.231 0.000 1.102 189 N CA -0.271 52.650 53.050 -0.215 0.000 0.924 189 N CB 1.605 39.923 38.487 -0.281 0.000 1.186 189 N HN 0.312 nan 8.380 nan 0.000 0.492 190 G N 1.288 109.909 108.800 -0.299 0.000 3.161 190 G HA2 0.172 4.132 3.960 -0.000 0.000 0.328 190 G HA3 0.172 4.132 3.960 -0.000 0.000 0.328 190 G C -1.148 173.638 174.900 -0.190 0.000 1.037 190 G CA -0.552 44.413 45.100 -0.224 0.000 1.416 190 G HN 0.563 nan 8.290 nan 0.000 0.486 191 W N 2.211 123.466 121.300 -0.075 0.000 2.437 191 W HA 0.333 4.993 4.660 -0.000 0.000 0.312 191 W C 0.257 176.759 176.519 -0.028 0.000 1.242 191 W CA -0.535 56.788 57.345 -0.037 0.000 1.340 191 W CB 1.309 30.742 29.460 -0.045 0.000 1.327 191 W HN 0.186 nan 8.180 nan 0.000 0.476 192 T N 3.956 118.715 114.554 0.341 0.000 2.811 192 T HA 0.211 4.561 4.350 -0.000 0.000 0.309 192 T C 0.079 174.923 174.700 0.240 0.000 1.005 192 T CA -0.644 61.599 62.100 0.238 0.000 0.955 192 T CB 0.106 69.099 68.868 0.208 0.000 0.970 192 T HN 0.008 nan 8.240 nan 0.000 0.496 193 V N 5.358 125.399 119.914 0.213 0.000 2.521 193 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 193 V C 0.898 177.086 176.094 0.156 0.000 1.034 193 V CA 0.040 62.395 62.300 0.092 0.000 1.045 193 V CB -0.356 31.574 31.823 0.179 0.000 0.974 193 V HN 0.935 nan 8.190 nan 0.000 0.480 194 F N 1.330 121.269 119.950 -0.019 0.000 2.704 194 F HA 0.486 5.012 4.527 -0.000 0.000 0.304 194 F C 0.462 176.006 175.800 -0.426 0.000 1.094 194 F CA -0.127 57.769 58.000 -0.173 0.000 1.275 194 F CB 0.202 39.011 39.000 -0.319 0.000 1.073 194 F HN 0.453 nan 8.300 nan 0.000 0.586 195 Q N 1.664 121.076 119.800 -0.647 0.000 2.418 195 Q HA 0.549 4.889 4.340 -0.000 0.000 0.282 195 Q C -1.949 173.645 176.000 -0.676 0.000 1.044 195 Q CA -0.613 54.874 55.803 -0.527 0.000 0.813 195 Q CB 2.975 31.731 28.738 0.030 0.000 1.428 195 Q HN 0.276 nan 8.270 nan 0.000 0.402 196 K N 1.247 121.292 120.400 -0.592 0.000 2.572 196 K HA 0.564 4.884 4.320 -0.000 0.000 0.263 196 K C -1.790 174.682 176.600 -0.213 0.000 0.932 196 K CA -0.428 55.597 56.287 -0.437 0.000 0.838 196 K CB 1.350 33.535 32.500 -0.525 0.000 1.366 196 K HN 0.508 nan 8.250 nan 0.000 0.425 197 R N 2.911 123.318 120.500 -0.155 0.000 2.668 197 R HA 0.573 4.912 4.340 -0.000 0.000 0.272 197 R C -0.961 175.331 176.300 -0.013 0.000 1.019 197 R CA -0.835 55.239 56.100 -0.043 0.000 0.894 197 R CB 1.308 31.573 30.300 -0.059 0.000 1.228 197 R HN 0.598 nan 8.270 nan 0.000 0.460 198 L N -1.558 119.689 121.223 0.041 0.000 3.722 198 L HA 0.347 4.687 4.340 -0.000 0.000 0.383 198 L C -0.265 176.556 176.870 -0.082 0.000 1.308 198 L CA -0.070 54.778 54.840 0.014 0.000 1.117 198 L CB -0.122 41.914 42.059 -0.039 0.000 1.361 198 L HN 0.657 nan 8.230 nan 0.000 0.591 199 D N -2.076 118.066 120.400 -0.430 0.000 1.521 199 D HA 0.313 4.953 4.640 -0.000 0.000 0.712 199 D C 1.262 176.694 176.300 -1.447 0.000 0.743 199 D CA 0.872 54.460 54.000 -0.687 0.000 1.202 199 D CB -0.250 40.386 40.800 -0.274 0.000 1.434 199 D HN 0.613 nan 8.370 nan 0.000 0.482 200 G N 0.215 108.267 108.800 -1.248 0.000 2.154 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.186 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.186 200 G C 1.117 175.881 174.900 -0.228 0.000 1.000 200 G CA 1.147 45.856 45.100 -0.651 0.000 0.664 200 G HN 0.998 nan 8.290 nan 0.000 0.513 201 S N -0.726 114.863 115.700 -0.185 0.000 2.336 201 S HA 0.227 4.697 4.470 -0.000 0.000 0.214 201 S C 1.388 175.977 174.600 -0.018 0.000 1.032 201 S CA 1.176 59.329 58.200 -0.079 0.000 1.001 201 S CB -0.349 62.815 63.200 -0.060 0.000 0.953 201 S HN 1.056 nan 8.310 nan 0.000 0.430 202 V N 3.335 123.271 119.914 0.037 0.000 2.763 202 V HA 0.194 4.314 4.120 -0.000 0.000 0.306 202 V C 0.357 176.452 176.094 0.001 0.000 1.059 202 V CA -0.015 62.302 62.300 0.029 0.000 1.138 202 V CB 0.413 32.283 31.823 0.079 0.000 0.940 202 V HN 0.505 nan 8.190 nan 0.000 0.489 203 D N 1.770 122.088 120.400 -0.137 0.000 2.313 203 D HA 0.366 5.006 4.640 -0.000 0.000 0.247 203 D C -0.633 175.470 176.300 -0.328 0.000 1.094 203 D CA 0.063 53.977 54.000 -0.144 0.000 0.925 203 D CB 0.664 41.357 40.800 -0.178 0.000 1.188 203 D HN 0.357 nan 8.370 nan 0.000 0.430 204 F N 2.177 122.078 119.950 -0.083 0.000 2.566 204 F HA 0.276 4.803 4.527 -0.000 0.000 0.347 204 F C 0.552 176.350 175.800 -0.004 0.000 1.515 204 F CA -0.476 57.493 58.000 -0.052 0.000 1.103 204 F CB 0.722 39.746 39.000 0.040 0.000 1.385 204 F HN 0.156 nan 8.300 nan 0.000 0.560 205 K N 1.627 122.057 120.400 0.050 0.000 3.239 205 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 205 K C -0.149 176.533 176.600 0.137 0.000 1.126 205 K CA -0.127 56.237 56.287 0.129 0.000 0.948 205 K CB 0.300 32.833 32.500 0.054 0.000 0.818 205 K HN 0.042 nan 8.250 nan 0.000 0.480 206 K N 1.076 121.491 120.400 0.025 0.000 2.102 206 K HA 0.161 4.481 4.320 -0.000 0.000 0.244 206 K C 0.601 177.371 176.600 0.283 0.000 1.021 206 K CA -0.561 55.666 56.287 -0.100 0.000 0.913 206 K CB 0.344 32.338 32.500 -0.843 0.000 1.062 206 K HN 0.294 nan 8.250 nan 0.000 0.485 207 N N -0.897 117.937 118.700 0.222 0.000 2.478 207 N HA 0.039 4.779 4.740 -0.000 0.000 0.275 207 N C 1.032 176.676 175.510 0.224 0.000 1.221 207 N CA -0.654 52.453 53.050 0.095 0.000 0.979 207 N CB 0.186 38.654 38.487 -0.032 0.000 1.202 207 N HN 0.704 nan 8.380 nan 0.000 0.564 208 W N 0.500 121.784 121.300 -0.026 0.000 2.280 208 W HA -0.333 4.326 4.660 -0.000 0.000 0.332 208 W C 1.178 177.795 176.519 0.162 0.000 1.300 208 W CA 1.861 59.260 57.345 0.091 0.000 1.274 208 W CB -0.316 29.142 29.460 -0.004 0.000 1.141 208 W HN 0.553 nan 8.180 nan 0.000 0.474 209 I N 0.876 121.582 120.570 0.227 0.000 2.252 209 I HA -0.320 3.849 4.170 -0.000 0.000 0.245 209 I C 2.547 178.713 176.117 0.082 0.000 1.102 209 I CA 1.752 63.141 61.300 0.148 0.000 1.385 209 I CB -1.294 36.812 38.000 0.177 0.000 1.064 209 I HN 0.053 nan 8.210 nan 0.000 0.414 210 Q N -0.136 119.722 119.800 0.097 0.000 1.998 210 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 210 Q C 2.332 178.485 176.000 0.256 0.000 1.002 210 Q CA 2.411 58.290 55.803 0.126 0.000 0.858 210 Q CB -0.540 28.146 28.738 -0.086 0.000 0.932 210 Q HN 0.507 nan 8.270 nan 0.000 0.416 211 Y N 0.694 121.127 120.300 0.222 0.000 2.241 211 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 211 Y C 2.355 178.147 175.900 -0.179 0.000 1.166 211 Y CA 1.247 59.398 58.100 0.086 0.000 1.203 211 Y CB -0.006 38.326 38.460 -0.213 0.000 0.977 211 Y HN 0.082 nan 8.280 nan 0.000 0.529 212 K N 0.277 120.560 120.400 -0.194 0.000 2.057 212 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 212 K C 1.285 177.792 176.600 -0.155 0.000 1.049 212 K CA 1.764 57.852 56.287 -0.331 0.000 0.931 212 K CB 0.031 32.423 32.500 -0.179 0.000 0.714 212 K HN 0.362 nan 8.250 nan 0.000 0.440 213 E N -0.839 119.339 120.200 -0.037 0.000 2.490 213 E HA 0.120 4.470 4.350 -0.000 0.000 0.209 213 E C 0.625 177.182 176.600 -0.071 0.000 0.971 213 E CA 0.457 56.838 56.400 -0.031 0.000 0.988 213 E CB 1.247 30.961 29.700 0.024 0.000 1.029 213 E HN 0.453 nan 8.360 nan 0.000 0.496 214 G N 1.595 110.392 108.800 -0.004 0.000 2.549 214 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.404 214 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.404 214 G C -0.582 174.288 174.900 -0.051 0.000 1.292 214 G CA -0.446 44.565 45.100 -0.148 0.000 0.935 214 G HN 0.166 nan 8.290 nan 0.000 0.512 215 F N -3.605 116.333 119.950 -0.020 0.000 3.194 215 F HA 0.768 5.295 4.527 -0.000 0.000 0.327 215 F C 0.790 176.523 175.800 -0.112 0.000 1.141 215 F CA 0.112 58.033 58.000 -0.131 0.000 0.862 215 F CB 0.335 39.211 39.000 -0.208 0.000 1.447 215 F HN 2.580 nan 8.300 nan 0.000 0.479 216 G N 0.373 109.207 108.800 0.057 0.000 2.796 216 G HA2 0.202 4.162 3.960 -0.000 0.000 0.226 216 G HA3 0.202 4.162 3.960 -0.000 0.000 0.226 216 G C -1.666 173.053 174.900 -0.302 0.000 1.381 216 G CA -0.085 45.013 45.100 -0.002 0.000 0.867 216 G HN 1.367 nan 8.290 nan 0.000 0.552 217 H N -1.362 117.733 119.070 0.043 0.000 2.771 217 H HA 0.793 5.349 4.556 -0.000 0.000 0.367 217 H C 0.655 175.915 175.328 -0.115 0.000 1.172 217 H CA -0.846 55.171 56.048 -0.051 0.000 1.186 217 H CB 1.237 30.983 29.762 -0.027 0.000 1.790 217 H HN 0.586 nan 8.280 nan 0.000 0.556 218 L N 0.431 121.614 121.223 -0.068 0.000 2.331 218 L HA 0.751 5.090 4.340 -0.000 0.000 0.268 218 L C -0.152 176.678 176.870 -0.067 0.000 1.015 218 L CA -1.015 53.718 54.840 -0.177 0.000 0.807 218 L CB 1.660 43.557 42.059 -0.269 0.000 1.293 218 L HN 0.782 nan 8.230 nan 0.000 0.451 219 S N -1.306 114.341 115.700 -0.090 0.000 2.537 219 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 219 S C -2.578 172.019 174.600 -0.005 0.000 1.142 219 S CA -0.933 57.228 58.200 -0.064 0.000 0.870 219 S CB 2.343 65.486 63.200 -0.094 0.000 1.112 219 S HN 0.461 nan 8.310 nan 0.000 0.466 220 P HA 0.124 nan 4.420 nan 0.000 0.249 220 P C 1.046 178.471 177.300 0.208 0.000 1.229 220 P CA 0.560 63.771 63.100 0.185 0.000 0.788 220 P CB -0.235 31.520 31.700 0.091 0.000 1.072 221 T N -5.517 109.080 114.554 0.072 0.000 2.990 221 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 221 T C 1.161 175.820 174.700 -0.069 0.000 1.041 221 T CA 0.396 62.527 62.100 0.052 0.000 1.010 221 T CB -0.602 68.273 68.868 0.012 0.000 1.003 221 T HN 0.183 nan 8.240 nan 0.000 0.499 222 G N 2.215 110.816 108.800 -0.331 0.000 2.623 222 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.281 222 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.281 222 G C 0.144 174.896 174.900 -0.246 0.000 1.087 222 G CA 0.008 44.762 45.100 -0.576 0.000 1.244 222 G HN 1.205 nan 8.290 nan 0.000 0.544 223 T N -2.583 111.870 114.554 -0.168 0.000 3.884 223 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 223 T C -0.155 174.513 174.700 -0.052 0.000 0.961 223 T CA 0.411 62.458 62.100 -0.089 0.000 1.071 223 T CB 1.250 70.078 68.868 -0.066 0.000 1.121 223 T HN 1.561 nan 8.240 nan 0.000 0.496 224 T N 0.783 115.322 114.554 -0.025 0.000 3.578 224 T HA 0.261 4.611 4.350 -0.000 0.000 0.343 224 T C -1.373 173.415 174.700 0.147 0.000 1.126 224 T CA -0.360 61.769 62.100 0.049 0.000 1.092 224 T CB 1.441 70.341 68.868 0.053 0.000 1.160 224 T HN 0.373 nan 8.240 nan 0.000 0.469 225 E N 3.345 123.629 120.200 0.140 0.000 2.392 225 E HA 0.528 4.878 4.350 -0.000 0.000 0.264 225 E C -0.365 176.446 176.600 0.352 0.000 1.024 225 E CA 0.108 56.623 56.400 0.191 0.000 0.903 225 E CB 0.575 30.392 29.700 0.196 0.000 0.963 225 E HN 0.532 nan 8.360 nan 0.000 0.432 226 F N 0.539 120.610 119.950 0.203 0.000 2.858 226 F HA 0.525 5.051 4.527 -0.000 0.000 0.319 226 F C -2.175 173.775 175.800 0.250 0.000 1.166 226 F CA -1.227 56.853 58.000 0.134 0.000 0.899 226 F CB 1.192 40.181 39.000 -0.017 0.000 1.332 226 F HN 0.499 nan 8.300 nan 0.000 0.461 227 W N 4.408 125.674 121.300 -0.058 0.000 2.830 227 W HA 0.407 5.067 4.660 -0.000 0.000 0.335 227 W C -0.742 175.689 176.519 -0.147 0.000 1.043 227 W CA -0.872 56.344 57.345 -0.216 0.000 1.239 227 W CB 2.223 31.262 29.460 -0.702 0.000 1.378 227 W HN 0.852 nan 8.180 nan 0.000 0.456 228 L N 5.166 126.036 121.223 -0.589 0.000 2.093 228 L HA 0.291 4.631 4.340 -0.000 0.000 0.208 228 L C 0.814 177.323 176.870 -0.602 0.000 1.085 228 L CA 2.592 57.164 54.840 -0.448 0.000 0.755 228 L CB -0.775 41.112 42.059 -0.287 0.000 0.904 228 L HN 0.712 nan 8.230 nan 0.000 0.435 229 G N -1.211 107.068 108.800 -0.868 0.000 2.931 229 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.675 229 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.675 229 G C 0.030 174.682 174.900 -0.413 0.000 1.339 229 G CA -0.044 44.833 45.100 -0.371 0.000 0.866 229 G HN 0.317 nan 8.290 nan 0.000 0.616 230 N N 0.296 118.729 118.700 -0.446 0.000 2.106 230 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 230 N C 1.928 177.087 175.510 -0.585 0.000 1.029 230 N CA 1.228 53.804 53.050 -0.791 0.000 0.848 230 N CB 0.005 37.451 38.487 -1.735 0.000 1.007 230 N HN 0.592 nan 8.380 nan 0.000 0.423 231 E N 1.830 121.759 120.200 -0.452 0.000 2.130 231 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 231 E C 1.436 178.120 176.600 0.139 0.000 0.998 231 E CA 1.496 57.962 56.400 0.111 0.000 0.806 231 E CB 0.106 29.902 29.700 0.161 0.000 0.738 231 E HN 0.304 nan 8.360 nan 0.000 0.459 232 K N -0.230 120.164 120.400 -0.011 0.000 1.991 232 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 232 K C 2.396 178.992 176.600 -0.006 0.000 1.045 232 K CA 1.431 57.733 56.287 0.026 0.000 0.937 232 K CB -0.430 31.822 32.500 -0.412 0.000 0.720 232 K HN 0.143 nan 8.250 nan 0.000 0.438 233 I N 1.094 121.550 120.570 -0.189 0.000 2.087 233 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 233 I C 2.723 178.794 176.117 -0.077 0.000 1.054 233 I CA 1.982 63.158 61.300 -0.208 0.000 1.311 233 I CB -0.599 37.137 38.000 -0.439 0.000 1.024 233 I HN 0.281 nan 8.210 nan 0.000 0.402 234 H N 1.113 120.135 119.070 -0.080 0.000 2.289 234 H HA -0.201 4.355 4.556 -0.000 0.000 0.296 234 H C 2.092 177.415 175.328 -0.009 0.000 1.091 234 H CA 1.968 58.008 56.048 -0.013 0.000 1.274 234 H CB -0.378 29.474 29.762 0.148 0.000 1.364 234 H HN 0.233 nan 8.280 nan 0.000 0.490 235 L N -0.346 120.840 121.223 -0.062 0.000 2.187 235 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 235 L C 2.291 179.079 176.870 -0.135 0.000 1.100 235 L CA 1.122 55.892 54.840 -0.118 0.000 0.765 235 L CB -0.299 41.803 42.059 0.072 0.000 0.904 235 L HN 0.405 nan 8.230 nan 0.000 0.437 236 I N -1.003 119.503 120.570 -0.107 0.000 2.188 236 I HA -0.240 3.930 4.170 -0.000 0.000 0.237 236 I C 2.752 178.646 176.117 -0.371 0.000 1.073 236 I CA 1.332 62.532 61.300 -0.166 0.000 1.359 236 I CB -0.502 37.412 38.000 -0.143 0.000 1.083 236 I HN 0.243 nan 8.210 nan 0.000 0.412 237 S N 0.111 115.543 115.700 -0.446 0.000 2.383 237 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 237 S C 1.785 176.270 174.600 -0.191 0.000 1.030 237 S CA 1.656 59.570 58.200 -0.477 0.000 1.002 237 S CB -1.304 61.678 63.200 -0.363 0.000 0.829 237 S HN 0.587 nan 8.310 nan 0.000 0.467 238 T N -0.597 113.812 114.554 -0.242 0.000 3.332 238 T HA 0.261 4.610 4.350 -0.000 0.000 0.246 238 T C 0.077 174.720 174.700 -0.095 0.000 0.943 238 T CA -0.603 61.398 62.100 -0.166 0.000 0.922 238 T CB -0.454 68.235 68.868 -0.298 0.000 1.086 238 T HN 0.542 nan 8.240 nan 0.000 0.590 239 Q N 1.471 121.270 119.800 -0.003 0.000 2.369 239 Q HA 0.302 4.642 4.340 -0.000 0.000 0.247 239 Q C -0.055 175.981 176.000 0.061 0.000 1.083 239 Q CA -0.144 55.683 55.803 0.040 0.000 0.905 239 Q CB -0.185 28.620 28.738 0.111 0.000 1.305 239 Q HN 0.604 nan 8.270 nan 0.000 0.465 240 S N 3.091 118.805 115.700 0.023 0.000 3.533 240 S HA -0.321 4.149 4.470 -0.000 0.000 0.347 240 S C 0.787 175.402 174.600 0.026 0.000 1.101 240 S CA 0.708 58.920 58.200 0.021 0.000 1.009 240 S CB -2.021 61.191 63.200 0.019 0.000 0.916 240 S HN 1.431 nan 8.310 nan 0.000 0.496 241 A N -1.907 120.932 122.820 0.032 0.000 4.030 241 A HA -0.261 4.059 4.320 -0.000 0.000 0.261 241 A C 0.377 177.982 177.584 0.035 0.000 0.920 241 A CA 1.376 53.430 52.037 0.028 0.000 1.304 241 A CB -2.195 16.814 19.000 0.015 0.000 1.035 241 A HN 1.063 nan 8.150 nan 0.000 0.829 242 I N 2.455 123.049 120.570 0.039 0.000 2.587 242 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 242 I C -1.430 174.710 176.117 0.038 0.000 1.134 242 I CA -1.277 60.032 61.300 0.015 0.000 1.410 242 I CB 0.123 38.110 38.000 -0.022 0.000 1.392 242 I HN 0.231 nan 8.210 nan 0.000 0.545 243 P HA 0.261 nan 4.420 nan 0.000 0.286 243 P C -1.377 175.972 177.300 0.082 0.000 1.261 243 P CA -0.358 62.790 63.100 0.080 0.000 0.821 243 P CB 0.686 32.388 31.700 0.003 0.000 1.013 244 Y N 0.497 120.877 120.300 0.133 0.000 2.487 244 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 244 Y C 0.763 176.825 175.900 0.270 0.000 1.076 244 Y CA -0.396 57.822 58.100 0.198 0.000 1.115 244 Y CB 1.911 40.520 38.460 0.248 0.000 1.235 244 Y HN 0.470 nan 8.280 nan 0.000 0.468 245 A N 2.448 125.504 122.820 0.393 0.000 2.322 245 A HA 0.855 5.175 4.320 -0.000 0.000 0.327 245 A C -1.490 176.301 177.584 0.345 0.000 1.134 245 A CA -0.610 51.638 52.037 0.351 0.000 0.831 245 A CB 1.061 20.218 19.000 0.262 0.000 1.288 245 A HN 0.724 nan 8.150 nan 0.000 0.472 246 L N -0.828 120.556 121.223 0.269 0.000 2.309 246 L HA 0.961 5.301 4.340 -0.000 0.000 0.261 246 L C -0.409 176.616 176.870 0.258 0.000 1.021 246 L CA -0.635 54.325 54.840 0.200 0.000 0.823 246 L CB 1.795 43.672 42.059 -0.305 0.000 1.366 246 L HN 0.823 nan 8.230 nan 0.000 0.423 247 R N 0.959 121.504 120.500 0.075 0.000 2.807 247 R HA 0.899 5.239 4.340 -0.000 0.000 0.276 247 R C -1.974 174.117 176.300 -0.347 0.000 0.979 247 R CA -0.768 55.211 56.100 -0.201 0.000 0.928 247 R CB 2.352 32.315 30.300 -0.561 0.000 1.191 247 R HN 0.647 nan 8.270 nan 0.000 0.471 248 V N 2.773 122.485 119.914 -0.335 0.000 2.488 248 V HA 0.309 4.428 4.120 -0.000 0.000 0.293 248 V C -0.877 174.912 176.094 -0.508 0.000 1.027 248 V CA -0.764 61.278 62.300 -0.430 0.000 0.862 248 V CB 1.515 33.058 31.823 -0.466 0.000 1.008 248 V HN 0.810 nan 8.190 nan 0.000 0.428 249 E N 3.324 123.224 120.200 -0.500 0.000 2.242 249 E HA 0.778 5.128 4.350 -0.000 0.000 0.275 249 E C -1.332 174.954 176.600 -0.524 0.000 1.002 249 E CA -0.489 55.616 56.400 -0.491 0.000 0.841 249 E CB 1.813 31.265 29.700 -0.412 0.000 1.109 249 E HN 0.447 nan 8.360 nan 0.000 0.394 250 L N 1.949 122.819 121.223 -0.588 0.000 2.388 250 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 250 L C -0.716 175.851 176.870 -0.504 0.000 0.998 250 L CA -0.437 54.069 54.840 -0.557 0.000 0.817 250 L CB 2.133 43.795 42.059 -0.662 0.000 1.338 250 L HN 0.498 nan 8.230 nan 0.000 0.414 251 E N 0.382 120.390 120.200 -0.321 0.000 2.340 251 E HA 0.406 4.756 4.350 -0.000 0.000 0.273 251 E C -1.548 175.011 176.600 -0.068 0.000 0.891 251 E CA -0.884 55.413 56.400 -0.172 0.000 0.757 251 E CB 2.453 32.056 29.700 -0.162 0.000 1.231 251 E HN 0.656 nan 8.360 nan 0.000 0.439 252 D N 0.299 120.788 120.400 0.148 0.000 2.466 252 D HA 0.074 4.714 4.640 -0.000 0.000 0.262 252 D C 0.336 176.618 176.300 -0.030 0.000 1.177 252 D CA -0.547 53.566 54.000 0.189 0.000 1.035 252 D CB 0.334 41.362 40.800 0.379 0.000 1.105 252 D HN 0.510 nan 8.370 nan 0.000 0.551 253 W N -0.772 120.691 121.300 0.272 0.000 2.961 253 W HA 0.129 4.789 4.660 -0.000 0.000 0.240 253 W C 1.315 177.914 176.519 0.132 0.000 1.305 253 W CA -0.154 57.291 57.345 0.166 0.000 1.465 253 W CB -0.411 29.148 29.460 0.165 0.000 1.135 253 W HN 0.335 nan 8.180 nan 0.000 0.688 254 N N -0.711 118.155 118.700 0.277 0.000 2.294 254 N HA 0.121 4.861 4.740 -0.000 0.000 0.186 254 N C 1.144 176.731 175.510 0.128 0.000 1.107 254 N CA 0.847 54.008 53.050 0.184 0.000 0.884 254 N CB 0.712 39.289 38.487 0.149 0.000 1.030 254 N HN 0.097 nan 8.380 nan 0.000 0.482 255 G N 1.974 110.842 108.800 0.113 0.000 2.356 255 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.233 255 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.233 255 G C -0.457 174.489 174.900 0.076 0.000 1.105 255 G CA -0.519 44.623 45.100 0.068 0.000 0.861 255 G HN 0.200 nan 8.290 nan 0.000 0.493 256 R N 0.213 120.790 120.500 0.129 0.000 2.494 256 R HA 0.619 4.959 4.340 -0.000 0.000 0.305 256 R C -0.312 176.056 176.300 0.114 0.000 0.959 256 R CA -0.556 55.645 56.100 0.167 0.000 0.864 256 R CB 1.588 32.055 30.300 0.279 0.000 1.159 256 R HN 0.199 nan 8.270 nan 0.000 0.446 257 T N 1.198 115.755 114.554 0.004 0.000 2.867 257 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 257 T C -0.229 174.315 174.700 -0.259 0.000 1.000 257 T CA -0.758 61.239 62.100 -0.171 0.000 1.042 257 T CB 1.402 70.183 68.868 -0.144 0.000 0.973 257 T HN 0.630 nan 8.240 nan 0.000 0.465 258 S N 0.933 116.301 115.700 -0.554 0.000 2.677 258 S HA 0.590 5.060 4.470 -0.000 0.000 0.283 258 S C -0.541 173.738 174.600 -0.534 0.000 1.159 258 S CA -0.932 56.891 58.200 -0.629 0.000 1.001 258 S CB 1.657 63.979 63.200 -1.464 0.000 1.032 258 S HN 0.721 nan 8.310 nan 0.000 0.487 259 T N 1.386 115.743 114.554 -0.327 0.000 2.786 259 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 259 T C -0.507 174.079 174.700 -0.190 0.000 0.992 259 T CA -0.440 61.488 62.100 -0.288 0.000 0.954 259 T CB 0.627 69.359 68.868 -0.227 0.000 0.934 259 T HN 1.128 nan 8.240 nan 0.000 0.440 260 A N 4.931 127.637 122.820 -0.190 0.000 2.310 260 A HA 0.657 4.977 4.320 -0.000 0.000 0.304 260 A C -0.500 177.063 177.584 -0.035 0.000 1.231 260 A CA -0.800 51.233 52.037 -0.007 0.000 0.799 260 A CB 0.676 19.800 19.000 0.206 0.000 1.162 260 A HN 0.841 nan 8.150 nan 0.000 0.486 261 D N 0.699 120.952 120.400 -0.245 0.000 2.277 261 D HA 0.582 5.221 4.640 -0.000 0.000 0.250 261 D C -1.127 174.914 176.300 -0.432 0.000 1.032 261 D CA 0.530 54.411 54.000 -0.198 0.000 0.947 261 D CB 1.160 41.853 40.800 -0.178 0.000 1.159 261 D HN 0.455 nan 8.370 nan 0.000 0.460 262 Y N -0.430 119.838 120.300 -0.054 0.000 2.504 262 Y HA 0.505 5.054 4.550 -0.000 0.000 0.344 262 Y C 0.136 176.037 175.900 0.002 0.000 1.023 262 Y CA -0.981 57.100 58.100 -0.032 0.000 1.020 262 Y CB 1.926 40.380 38.460 -0.009 0.000 1.282 262 Y HN 0.423 nan 8.280 nan 0.000 0.454 263 A N 1.870 124.675 122.820 -0.025 0.000 2.256 263 A HA 0.688 5.007 4.320 -0.000 0.000 0.318 263 A C -0.100 177.535 177.584 0.085 0.000 1.103 263 A CA -0.860 51.120 52.037 -0.096 0.000 0.860 263 A CB 0.298 18.903 19.000 -0.660 0.000 1.182 263 A HN 0.893 nan 8.150 nan 0.000 0.501 264 M N -0.199 119.436 119.600 0.057 0.000 2.176 264 M HA -0.177 4.303 4.480 -0.000 0.000 0.186 264 M C -0.405 176.025 176.300 0.217 0.000 0.619 264 M CA 0.445 55.803 55.300 0.098 0.000 0.438 264 M CB -1.839 30.762 32.600 0.003 0.000 1.020 264 M HN 0.561 nan 8.290 nan 0.000 0.920 265 F N 2.166 122.219 119.950 0.172 0.000 2.504 265 F HA 0.475 5.002 4.527 -0.000 0.000 0.369 265 F C 0.449 176.321 175.800 0.120 0.000 1.082 265 F CA 0.084 58.188 58.000 0.172 0.000 1.216 265 F CB 0.377 39.507 39.000 0.216 0.000 1.108 265 F HN 0.234 nan 8.300 nan 0.000 0.554 266 K N 5.498 125.476 120.400 -0.702 0.000 2.523 266 K HA 0.635 4.954 4.320 -0.000 0.000 0.257 266 K C -1.739 174.460 176.600 -0.668 0.000 0.932 266 K CA -1.078 54.858 56.287 -0.585 0.000 0.812 266 K CB 2.589 34.964 32.500 -0.210 0.000 1.326 266 K HN 0.353 nan 8.250 nan 0.000 0.433 267 V N 0.759 120.422 119.914 -0.418 0.000 2.628 267 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 267 V C 0.512 176.760 176.094 0.256 0.000 1.045 267 V CA -0.975 61.258 62.300 -0.113 0.000 0.905 267 V CB 1.780 33.574 31.823 -0.047 0.000 0.997 267 V HN 0.933 nan 8.190 nan 0.000 0.436 268 G N 3.388 112.280 108.800 0.153 0.000 2.507 268 G HA2 0.604 4.564 3.960 -0.000 0.000 0.271 268 G HA3 0.604 4.564 3.960 -0.000 0.000 0.271 268 G C -2.644 171.974 174.900 -0.471 0.000 1.189 268 G CA -1.095 44.001 45.100 -0.006 0.000 0.859 268 G HN 0.559 nan 8.290 nan 0.000 0.542 269 P HA 0.202 nan 4.420 nan 0.000 0.279 269 P C 0.525 177.351 177.300 -0.789 0.000 1.276 269 P CA -0.444 62.033 63.100 -1.038 0.000 0.801 269 P CB 1.615 32.959 31.700 -0.594 0.000 1.127 270 E N 0.283 119.974 120.200 -0.849 0.000 2.072 270 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 270 E C 1.929 178.351 176.600 -0.296 0.000 0.985 270 E CA 1.299 57.248 56.400 -0.752 0.000 0.801 270 E CB -0.569 28.913 29.700 -0.363 0.000 0.750 270 E HN 0.437 nan 8.360 nan 0.000 0.452 271 A N 0.994 123.687 122.820 -0.213 0.000 1.948 271 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 271 A C 1.759 179.273 177.584 -0.116 0.000 1.177 271 A CA 1.912 53.872 52.037 -0.129 0.000 0.636 271 A CB -0.393 18.550 19.000 -0.094 0.000 0.815 271 A HN 0.262 nan 8.150 nan 0.000 0.449 272 D N -0.455 119.858 120.400 -0.145 0.000 2.434 272 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 272 D C -0.103 176.177 176.300 -0.032 0.000 1.166 272 D CA 0.005 53.955 54.000 -0.083 0.000 0.830 272 D CB -0.272 40.482 40.800 -0.076 0.000 0.960 272 D HN 0.163 nan 8.370 nan 0.000 0.497 273 K N 0.335 120.719 120.400 -0.027 0.000 3.071 273 K HA -0.287 4.033 4.320 -0.000 0.000 0.262 273 K C -0.389 176.441 176.600 0.384 0.000 0.977 273 K CA 0.441 56.855 56.287 0.211 0.000 0.721 273 K CB -2.762 29.840 32.500 0.170 0.000 1.293 273 K HN 0.598 nan 8.250 nan 0.000 0.475 274 Y N -1.589 118.826 120.300 0.193 0.000 3.108 274 Y HA -0.331 4.218 4.550 -0.000 0.000 0.208 274 Y C 1.109 177.171 175.900 0.271 0.000 1.245 274 Y CA 0.855 59.025 58.100 0.117 0.000 1.171 274 Y CB -1.196 37.255 38.460 -0.015 0.000 1.331 274 Y HN 0.358 nan 8.280 nan 0.000 0.534 275 R N 1.053 121.724 120.500 0.286 0.000 2.756 275 R HA 0.315 4.655 4.340 -0.000 0.000 0.264 275 R C -0.165 176.226 176.300 0.153 0.000 1.026 275 R CA -0.334 55.917 56.100 0.253 0.000 1.121 275 R CB 0.412 30.773 30.300 0.102 0.000 0.999 275 R HN 0.352 nan 8.270 nan 0.000 0.449 276 L N 2.831 124.013 121.223 -0.070 0.000 2.307 276 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 276 L C -1.077 175.608 176.870 -0.309 0.000 1.023 276 L CA 0.084 54.660 54.840 -0.440 0.000 0.810 276 L CB 2.006 43.229 42.059 -1.394 0.000 1.231 276 L HN 0.798 nan 8.230 nan 0.000 0.423 277 T N 1.729 116.127 114.554 -0.259 0.000 2.971 277 T HA 0.616 4.966 4.350 -0.000 0.000 0.304 277 T C -0.772 173.923 174.700 -0.008 0.000 1.038 277 T CA -0.541 61.460 62.100 -0.164 0.000 1.007 277 T CB 0.889 69.676 68.868 -0.135 0.000 1.055 277 T HN 0.644 nan 8.240 nan 0.000 0.451 278 Y N 0.884 121.183 120.300 -0.002 0.000 2.630 278 Y HA 0.892 5.442 4.550 -0.000 0.000 0.337 278 Y C 1.060 177.044 175.900 0.140 0.000 1.051 278 Y CA -1.317 56.861 58.100 0.130 0.000 1.121 278 Y CB 1.007 39.640 38.460 0.289 0.000 1.299 278 Y HN 0.669 nan 8.280 nan 0.000 0.498 279 A N 1.161 124.136 122.820 0.257 0.000 1.850 279 A HA 0.247 4.566 4.320 -0.000 0.000 0.212 279 A C -0.406 177.462 177.584 0.474 0.000 1.208 279 A CA 1.368 53.557 52.037 0.254 0.000 0.609 279 A CB -0.549 18.621 19.000 0.284 0.000 0.860 279 A HN 0.978 nan 8.150 nan 0.000 0.448 280 Y N -4.625 115.959 120.300 0.473 0.000 2.474 280 Y HA 0.557 5.107 4.550 -0.000 0.000 0.326 280 Y C -0.669 175.514 175.900 0.472 0.000 1.160 280 Y CA -2.140 56.262 58.100 0.504 0.000 1.056 280 Y CB -0.033 38.594 38.460 0.278 0.000 1.330 280 Y HN 0.215 nan 8.280 nan 0.000 0.447 281 F N 3.595 123.745 119.950 0.333 0.000 2.623 281 F HA 0.324 4.850 4.527 -0.000 0.000 0.386 281 F C 0.423 176.240 175.800 0.029 0.000 1.068 281 F CA 1.033 58.870 58.000 -0.271 0.000 1.265 281 F CB 0.769 39.651 39.000 -0.196 0.000 1.026 281 F HN 0.804 nan 8.300 nan 0.000 0.568 282 A N 5.041 127.385 122.820 -0.793 0.000 2.705 282 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 282 A C 0.379 177.635 177.584 -0.547 0.000 1.039 282 A CA 0.244 52.078 52.037 -0.338 0.000 1.005 282 A CB -0.680 18.245 19.000 -0.125 0.000 1.192 282 A HN 1.899 nan 8.150 nan 0.000 0.513 283 G N -1.529 106.555 108.800 -1.193 0.000 2.440 283 G HA2 0.596 4.556 3.960 -0.000 0.000 0.684 283 G HA3 0.596 4.556 3.960 -0.000 0.000 0.684 283 G C 0.132 174.761 174.900 -0.452 0.000 1.309 283 G CA 0.030 44.792 45.100 -0.562 0.000 0.931 283 G HN 2.418 nan 8.290 nan 0.000 0.612 284 G N 0.080 108.877 108.800 -0.004 0.000 2.957 284 G HA2 0.508 4.468 3.960 -0.000 0.000 0.636 284 G HA3 0.508 4.468 3.960 -0.000 0.000 0.636 284 G C 0.362 175.390 174.900 0.213 0.000 1.401 284 G CA 0.574 45.717 45.100 0.072 0.000 0.941 284 G HN 1.616 nan 8.290 nan 0.000 0.610 285 D N 1.072 121.550 120.400 0.131 0.000 2.172 285 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 285 D C 2.526 178.998 176.300 0.286 0.000 0.999 285 D CA 2.008 56.127 54.000 0.197 0.000 0.856 285 D CB -0.629 40.270 40.800 0.165 0.000 0.934 285 D HN 1.143 nan 8.370 nan 0.000 0.453 286 A N 1.216 124.082 122.820 0.077 0.000 1.881 286 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 286 A C 1.583 179.473 177.584 0.510 0.000 1.215 286 A CA 2.565 54.645 52.037 0.072 0.000 0.648 286 A CB -1.190 17.713 19.000 -0.160 0.000 0.832 286 A HN 0.981 nan 8.150 nan 0.000 0.455 287 G N -1.603 107.481 108.800 0.474 0.000 2.788 287 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 287 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 287 G C -0.707 174.237 174.900 0.073 0.000 1.147 287 G CA 0.070 45.320 45.100 0.250 0.000 0.755 287 G HN 0.586 nan 8.290 nan 0.000 0.634 288 D N 1.450 121.450 120.400 -0.667 0.000 2.489 288 D HA 0.449 5.089 4.640 -0.000 0.000 0.237 288 D C 1.551 177.701 176.300 -0.250 0.000 1.212 288 D CA 0.817 54.436 54.000 -0.634 0.000 1.058 288 D CB 0.312 40.421 40.800 -1.152 0.000 1.098 288 D HN 0.888 nan 8.370 nan 0.000 0.509 289 A N 3.367 125.893 122.820 -0.491 0.000 2.014 289 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 289 A C 1.695 179.171 177.584 -0.180 0.000 1.163 289 A CA 0.520 52.136 52.037 -0.702 0.000 0.652 289 A CB -0.425 17.438 19.000 -1.894 0.000 0.808 289 A HN 0.473 nan 8.150 nan 0.000 0.449 290 F N 0.840 120.777 119.950 -0.022 0.000 2.134 290 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 290 F C 1.660 177.678 175.800 0.363 0.000 1.097 290 F CA 1.326 59.500 58.000 0.290 0.000 1.264 290 F CB -0.896 38.136 39.000 0.054 0.000 1.001 290 F HN 0.215 nan 8.300 nan 0.000 0.479 291 D N -0.314 120.389 120.400 0.505 0.000 2.384 291 D HA 0.218 4.858 4.640 -0.000 0.000 0.222 291 D C 1.276 177.701 176.300 0.207 0.000 0.976 291 D CA 1.266 55.481 54.000 0.359 0.000 0.915 291 D CB -0.333 40.637 40.800 0.284 0.000 0.896 291 D HN 0.366 nan 8.370 nan 0.000 0.523 292 G N -0.650 108.261 108.800 0.185 0.000 2.462 292 G HA2 0.039 3.999 3.960 -0.000 0.000 0.685 292 G HA3 0.039 3.999 3.960 -0.000 0.000 0.685 292 G C -1.454 173.504 174.900 0.097 0.000 1.295 292 G CA -0.835 44.346 45.100 0.135 0.000 0.941 292 G HN 0.099 nan 8.290 nan 0.000 0.554 293 F N 0.480 120.354 119.950 -0.126 0.000 2.588 293 F HA 0.608 5.135 4.527 -0.000 0.000 0.314 293 F C -0.953 174.573 175.800 -0.457 0.000 1.134 293 F CA -0.862 56.901 58.000 -0.395 0.000 0.961 293 F CB 2.380 40.952 39.000 -0.714 0.000 1.239 293 F HN 0.536 nan 8.300 nan 0.000 0.448 294 D N 4.867 124.853 120.400 -0.690 0.000 2.422 294 D HA 0.236 4.875 4.640 -0.000 0.000 0.227 294 D C 0.407 176.564 176.300 -0.239 0.000 1.190 294 D CA 0.268 54.068 54.000 -0.333 0.000 0.905 294 D CB 0.215 40.839 40.800 -0.292 0.000 1.034 294 D HN 0.393 nan 8.370 nan 0.000 0.507 295 F N 1.508 121.597 119.950 0.232 0.000 2.270 295 F HA 0.186 4.713 4.527 -0.000 0.000 0.295 295 F C 2.395 178.277 175.800 0.136 0.000 1.087 295 F CA 0.657 58.820 58.000 0.272 0.000 1.365 295 F CB 0.087 39.197 39.000 0.183 0.000 1.056 295 F HN 0.563 nan 8.300 nan 0.000 0.506 296 G N 0.147 109.107 108.800 0.267 0.000 2.157 296 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 296 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 296 G C 0.466 175.452 174.900 0.143 0.000 0.982 296 G CA 0.467 45.660 45.100 0.156 0.000 0.650 296 G HN 0.371 nan 8.290 nan 0.000 0.527 297 D N 0.106 120.605 120.400 0.165 0.000 2.317 297 D HA 0.353 4.993 4.640 -0.000 0.000 0.211 297 D C 0.826 177.193 176.300 0.111 0.000 0.966 297 D CA 1.456 55.526 54.000 0.118 0.000 0.876 297 D CB 0.333 41.189 40.800 0.093 0.000 0.927 297 D HN 0.678 nan 8.370 nan 0.000 0.519 298 D N -2.604 117.874 120.400 0.130 0.000 2.623 298 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 298 D C -2.185 174.181 176.300 0.110 0.000 1.241 298 D CA -1.647 52.423 54.000 0.117 0.000 0.788 298 D CB 1.749 42.632 40.800 0.139 0.000 1.413 298 D HN -0.382 nan 8.370 nan 0.000 0.429 299 P HA -0.089 nan 4.420 nan 0.000 0.215 299 P C 0.792 178.128 177.300 0.059 0.000 1.157 299 P CA 1.164 64.294 63.100 0.050 0.000 0.868 299 P CB 0.080 31.793 31.700 0.022 0.000 0.788 300 S N -0.489 115.252 115.700 0.069 0.000 2.595 300 S HA -0.116 4.353 4.470 -0.000 0.000 0.235 300 S C 1.229 175.919 174.600 0.150 0.000 0.974 300 S CA 0.728 58.959 58.200 0.052 0.000 0.942 300 S CB -1.124 62.078 63.200 0.003 0.000 0.766 300 S HN 0.201 nan 8.310 nan 0.000 0.536 301 D N 2.420 122.940 120.400 0.199 0.000 2.204 301 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 301 D C 1.798 178.260 176.300 0.271 0.000 1.006 301 D CA 1.359 55.533 54.000 0.290 0.000 0.855 301 D CB -0.296 40.725 40.800 0.369 0.000 0.946 301 D HN 0.380 nan 8.370 nan 0.000 0.448 302 K N -0.455 120.047 120.400 0.171 0.000 2.009 302 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 302 K C 2.295 178.987 176.600 0.154 0.000 1.049 302 K CA 1.023 57.384 56.287 0.123 0.000 0.929 302 K CB -0.419 32.103 32.500 0.036 0.000 0.714 302 K HN 0.103 nan 8.250 nan 0.000 0.440 303 F N 0.961 120.901 119.950 -0.017 0.000 2.046 303 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 303 F C 1.846 177.659 175.800 0.021 0.000 1.123 303 F CA 1.469 59.431 58.000 -0.064 0.000 1.199 303 F CB -0.594 38.272 39.000 -0.224 0.000 0.972 303 F HN -0.023 nan 8.300 nan 0.000 0.474 304 F N 0.634 120.509 119.950 -0.126 0.000 2.408 304 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 304 F C 2.418 178.092 175.800 -0.210 0.000 1.090 304 F CA 1.387 59.237 58.000 -0.250 0.000 1.427 304 F CB -1.408 37.579 39.000 -0.022 0.000 1.070 304 F HN 0.201 nan 8.300 nan 0.000 0.549 305 T N -3.799 110.787 114.554 0.053 0.000 3.174 305 T HA 0.212 4.562 4.350 -0.000 0.000 0.269 305 T C 0.689 175.305 174.700 -0.140 0.000 1.017 305 T CA 0.112 62.202 62.100 -0.016 0.000 0.899 305 T CB -0.466 68.500 68.868 0.163 0.000 1.077 305 T HN 0.080 nan 8.240 nan 0.000 0.552 306 S N 0.336 115.952 115.700 -0.140 0.000 2.645 306 S HA 0.337 4.807 4.470 -0.000 0.000 0.266 306 S C 0.504 174.937 174.600 -0.279 0.000 1.258 306 S CA -0.197 57.952 58.200 -0.085 0.000 0.990 306 S CB 0.764 63.980 63.200 0.028 0.000 0.967 306 S HN 0.534 nan 8.310 nan 0.000 0.556 307 H N -0.323 118.835 119.070 0.147 0.000 3.058 307 H HA 0.399 4.954 4.556 -0.000 0.000 0.258 307 H C 0.322 175.595 175.328 -0.091 0.000 1.015 307 H CA -0.265 55.788 56.048 0.009 0.000 1.210 307 H CB -0.190 29.498 29.762 -0.125 0.000 1.481 307 H HN 0.522 nan 8.280 nan 0.000 0.492 308 N N 1.493 120.254 118.700 0.102 0.000 2.353 308 N HA -0.006 4.734 4.740 -0.000 0.000 0.248 308 N C 0.976 176.407 175.510 -0.132 0.000 1.240 308 N CA 1.519 54.494 53.050 -0.124 0.000 0.862 308 N CB 0.295 38.521 38.487 -0.436 0.000 1.086 308 N HN 0.690 nan 8.380 nan 0.000 0.453 309 G N 2.352 111.050 108.800 -0.171 0.000 2.323 309 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 309 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 309 G C -0.101 174.780 174.900 -0.033 0.000 1.040 309 G CA 0.180 45.222 45.100 -0.097 0.000 0.942 309 G HN 0.469 nan 8.290 nan 0.000 0.506 310 M N -0.347 119.237 119.600 -0.026 0.000 2.404 310 M HA 0.404 4.883 4.480 -0.000 0.000 0.338 310 M C 0.650 177.110 176.300 0.267 0.000 1.150 310 M CA -0.636 54.726 55.300 0.103 0.000 1.016 310 M CB 1.540 34.228 32.600 0.147 0.000 1.672 310 M HN 0.350 nan 8.290 nan 0.000 0.448 311 Q N 0.521 120.476 119.800 0.258 0.000 2.260 311 Q HA 0.420 4.760 4.340 -0.000 0.000 0.238 311 Q C -1.093 175.137 176.000 0.383 0.000 0.948 311 Q CA -0.396 55.605 55.803 0.331 0.000 0.895 311 Q CB 1.406 30.263 28.738 0.199 0.000 1.218 311 Q HN 0.473 nan 8.270 nan 0.000 0.470 312 F N 0.189 120.277 119.950 0.230 0.000 2.375 312 F HA 0.272 4.799 4.527 -0.000 0.000 0.333 312 F C 0.049 175.944 175.800 0.159 0.000 1.104 312 F CA 0.226 58.226 58.000 0.000 0.000 1.149 312 F CB 1.397 40.294 39.000 -0.171 0.000 1.190 312 F HN 0.300 nan 8.300 nan 0.000 0.533 313 S N 1.414 116.864 115.700 -0.415 0.000 2.568 313 S HA 0.795 5.265 4.470 -0.000 0.000 0.293 313 S C -0.666 173.830 174.600 -0.174 0.000 1.089 313 S CA -0.375 57.738 58.200 -0.145 0.000 0.945 313 S CB 1.697 64.811 63.200 -0.143 0.000 1.077 313 S HN 0.856 nan 8.310 nan 0.000 0.485 314 T N -0.927 113.648 114.554 0.035 0.000 2.762 314 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 314 T C 1.012 175.735 174.700 0.038 0.000 1.299 314 T CA -0.874 61.255 62.100 0.048 0.000 1.005 314 T CB 0.402 69.333 68.868 0.105 0.000 1.377 314 T HN 0.813 nan 8.240 nan 0.000 0.504 315 W N 1.594 122.963 121.300 0.114 0.000 2.358 315 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 315 W C 0.880 177.446 176.519 0.079 0.000 1.208 315 W CA 2.039 59.434 57.345 0.084 0.000 1.274 315 W CB -1.119 28.387 29.460 0.076 0.000 1.138 315 W HN 0.803 nan 8.180 nan 0.000 0.515 316 D N 0.306 120.172 120.400 -0.890 0.000 2.317 316 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 316 D C -0.158 175.946 176.300 -0.326 0.000 0.966 316 D CA 0.453 53.998 54.000 -0.757 0.000 0.876 316 D CB -0.891 39.168 40.800 -1.236 0.000 0.927 316 D HN 0.314 nan 8.370 nan 0.000 0.519 317 N N 0.410 118.971 118.700 -0.231 0.000 2.648 317 N HA 0.035 4.775 4.740 -0.000 0.000 0.261 317 N C -1.693 173.763 175.510 -0.090 0.000 1.138 317 N CA -0.472 52.454 53.050 -0.207 0.000 0.804 317 N CB 0.967 39.255 38.487 -0.331 0.000 1.237 317 N HN -0.093 nan 8.380 nan 0.000 0.532 318 D N 2.497 122.854 120.400 -0.072 0.000 2.336 318 D HA 0.119 4.758 4.640 -0.000 0.000 0.249 318 D C -0.824 175.457 176.300 -0.031 0.000 1.213 318 D CA 0.103 54.090 54.000 -0.021 0.000 0.870 318 D CB 0.452 41.255 40.800 0.005 0.000 1.076 318 D HN 0.581 nan 8.370 nan 0.000 0.483 319 N N 3.181 121.881 118.700 0.001 0.000 2.642 319 N HA 0.154 4.894 4.740 -0.000 0.000 0.308 319 N C -1.481 174.054 175.510 0.041 0.000 1.914 319 N CA -0.677 52.386 53.050 0.021 0.000 0.893 319 N CB 0.708 39.224 38.487 0.049 0.000 1.322 319 N HN 0.422 nan 8.380 nan 0.000 0.490 320 D N -1.527 118.892 120.400 0.032 0.000 2.374 320 D HA 0.289 4.929 4.640 -0.000 0.000 0.239 320 D C 0.377 176.703 176.300 0.043 0.000 0.991 320 D CA -0.849 53.174 54.000 0.038 0.000 0.960 320 D CB 1.200 42.018 40.800 0.029 0.000 1.284 320 D HN -0.277 nan 8.370 nan 0.000 0.512 321 K N 0.616 121.035 120.400 0.031 0.000 2.504 321 K HA 0.171 4.490 4.320 -0.000 0.000 0.199 321 K C -0.124 176.474 176.600 -0.004 0.000 1.028 321 K CA -0.349 55.945 56.287 0.012 0.000 1.164 321 K CB -0.675 31.832 32.500 0.010 0.000 0.877 321 K HN 0.481 nan 8.250 nan 0.000 0.508 322 F N 2.055 121.908 119.950 -0.161 0.000 2.112 322 F HA -0.085 4.442 4.527 -0.000 0.000 0.268 322 F C 1.915 177.635 175.800 -0.134 0.000 1.100 322 F CA -0.084 57.801 58.000 -0.191 0.000 1.170 322 F CB 0.778 39.681 39.000 -0.162 0.000 1.714 322 F HN -0.012 nan 8.300 nan 0.000 0.525 323 E N 0.033 119.786 120.200 -0.745 0.000 2.228 323 E HA 0.185 4.535 4.350 -0.000 0.000 0.197 323 E C 1.578 177.997 176.600 -0.302 0.000 0.909 323 E CA 0.750 56.868 56.400 -0.470 0.000 0.911 323 E CB -1.013 28.385 29.700 -0.503 0.000 0.887 323 E HN 0.697 nan 8.360 nan 0.000 0.481 324 G N 1.343 109.909 108.800 -0.390 0.000 2.586 324 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.199 324 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.199 324 G C 0.032 175.046 174.900 0.189 0.000 1.614 324 G CA 0.345 45.443 45.100 -0.004 0.000 0.921 324 G HN 0.359 nan 8.290 nan 0.000 0.428 325 N N -2.005 116.909 118.700 0.357 0.000 2.839 325 N HA 0.107 4.847 4.740 -0.000 0.000 0.258 325 N C 0.552 176.120 175.510 0.097 0.000 1.150 325 N CA -0.706 52.469 53.050 0.208 0.000 0.957 325 N CB 0.855 39.432 38.487 0.150 0.000 1.560 325 N HN 0.208 nan 8.380 nan 0.000 0.588 326 c N 1.968 120.552 118.600 -0.027 0.000 2.418 326 c HA -0.127 4.443 4.570 -0.000 0.000 0.280 326 c C 2.864 176.915 174.090 -0.064 0.000 1.223 326 c CA 1.427 57.651 56.329 -0.176 0.000 1.736 326 c CB -1.441 40.969 42.510 -0.167 0.000 2.056 326 c HN 0.906 nan 8.230 nan 0.000 0.459 327 A N 0.524 123.341 122.820 -0.006 0.000 1.896 327 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 327 A C 2.083 179.745 177.584 0.129 0.000 1.206 327 A CA 2.530 54.602 52.037 0.059 0.000 0.647 327 A CB -1.036 18.003 19.000 0.065 0.000 0.828 327 A HN 0.773 nan 8.150 nan 0.000 0.455 328 E N -0.599 119.698 120.200 0.161 0.000 2.035 328 E HA -0.337 4.013 4.350 -0.000 0.000 0.204 328 E C 2.222 178.890 176.600 0.114 0.000 1.025 328 E CA 1.949 58.455 56.400 0.176 0.000 0.835 328 E CB -0.304 29.502 29.700 0.177 0.000 0.764 328 E HN 0.771 nan 8.360 nan 0.000 0.457 329 Q N -0.347 119.500 119.800 0.078 0.000 2.084 329 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 329 Q C 1.258 177.311 176.000 0.088 0.000 0.978 329 Q CA 1.511 57.360 55.803 0.075 0.000 0.844 329 Q CB 0.090 28.828 28.738 -0.001 0.000 0.898 329 Q HN 0.309 nan 8.270 nan 0.000 0.426 330 D N -0.819 119.608 120.400 0.046 0.000 2.328 330 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 330 D C 0.018 176.407 176.300 0.148 0.000 1.072 330 D CA 0.380 54.422 54.000 0.068 0.000 0.850 330 D CB 0.177 40.901 40.800 -0.127 0.000 0.922 330 D HN 0.307 nan 8.370 nan 0.000 0.516 331 G N 1.591 110.472 108.800 0.134 0.000 2.334 331 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.279 331 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.279 331 G C 0.150 175.161 174.900 0.185 0.000 0.918 331 G CA 0.884 46.068 45.100 0.140 0.000 1.314 331 G HN 0.492 nan 8.290 nan 0.000 0.463 332 S N -1.053 114.786 115.700 0.231 0.000 2.615 332 S HA 0.833 5.303 4.470 -0.000 0.000 0.268 332 S C -0.251 174.486 174.600 0.228 0.000 1.146 332 S CA -0.127 58.234 58.200 0.269 0.000 0.818 332 S CB 1.631 65.069 63.200 0.397 0.000 1.111 332 S HN 1.827 nan 8.310 nan 0.000 0.465 333 G N 0.256 109.161 108.800 0.175 0.000 2.470 333 G HA2 0.653 4.612 3.960 -0.000 0.000 0.320 333 G HA3 0.653 4.612 3.960 -0.000 0.000 0.320 333 G C -1.374 173.212 174.900 -0.524 0.000 1.245 333 G CA -0.694 44.139 45.100 -0.444 0.000 0.935 333 G HN 0.748 nan 8.290 nan 0.000 0.476 334 W N 2.708 123.184 121.300 -1.374 0.000 2.986 334 W HA 0.250 4.909 4.660 -0.000 0.000 0.345 334 W C -1.255 174.604 176.519 -1.100 0.000 1.191 334 W CA -1.274 55.459 57.345 -1.019 0.000 1.170 334 W CB 1.085 30.440 29.460 -0.175 0.000 1.438 334 W HN 0.445 nan 8.180 nan 0.000 0.567 335 W N 5.186 125.910 121.300 -0.959 0.000 1.828 335 W HA 0.149 4.809 4.660 -0.000 0.000 0.470 335 W C -0.046 176.405 176.519 -0.113 0.000 0.786 335 W CA 0.022 57.089 57.345 -0.464 0.000 1.816 335 W CB -0.326 28.889 29.460 -0.407 0.000 1.798 335 W HN -0.112 nan 8.180 nan 0.000 0.252 336 M N 1.604 121.225 119.600 0.035 0.000 2.211 336 M HA 0.046 4.526 4.480 -0.000 0.000 0.356 336 M C 0.866 177.209 176.300 0.073 0.000 1.216 336 M CA 0.143 55.511 55.300 0.113 0.000 1.134 336 M CB 1.055 33.661 32.600 0.011 0.000 1.564 336 M HN 0.233 nan 8.290 nan 0.000 0.463 337 N N 2.250 120.975 118.700 0.041 0.000 2.871 337 N HA 0.240 4.980 4.740 -0.000 0.000 0.204 337 N C -0.679 174.790 175.510 -0.069 0.000 1.233 337 N CA 0.447 53.487 53.050 -0.017 0.000 1.124 337 N CB 0.831 39.276 38.487 -0.069 0.000 1.414 337 N HN 0.611 nan 8.380 nan 0.000 0.511 338 K N 0.234 120.562 120.400 -0.120 0.000 3.218 338 K HA 0.362 4.682 4.320 -0.000 0.000 0.187 338 K C -0.981 175.481 176.600 -0.229 0.000 1.186 338 K CA -0.253 55.895 56.287 -0.232 0.000 0.827 338 K CB -0.335 31.914 32.500 -0.419 0.000 1.083 338 K HN 0.372 nan 8.250 nan 0.000 0.583 339 c N 0.317 118.741 118.600 -0.292 0.000 2.553 339 c HA 0.324 4.894 4.570 -0.000 0.000 0.447 339 c C 0.048 174.147 174.090 0.016 0.000 1.351 339 c CA 0.214 56.410 56.329 -0.221 0.000 2.354 339 c CB -0.140 42.170 42.510 -0.333 0.000 2.905 339 c HN 0.937 nan 8.230 nan 0.000 0.554 340 H N -2.825 116.232 119.070 -0.022 0.000 2.987 340 H HA 0.606 5.162 4.556 -0.000 0.000 0.316 340 H C -0.674 174.795 175.328 0.234 0.000 1.380 340 H CA 0.000 56.177 56.048 0.215 0.000 1.160 340 H CB 0.808 30.809 29.762 0.399 0.000 1.865 340 H HN -0.086 nan 8.280 nan 0.000 0.521 341 A N 0.328 123.518 122.820 0.617 0.000 2.524 341 A HA 0.603 4.923 4.320 -0.000 0.000 0.267 341 A C 0.682 178.488 177.584 0.370 0.000 0.881 341 A CA 0.208 52.526 52.037 0.468 0.000 1.077 341 A CB -0.351 18.869 19.000 0.365 0.000 1.220 341 A HN 1.427 nan 8.150 nan 0.000 0.488 342 G N -0.932 108.217 108.800 0.583 0.000 5.482 342 G HA2 0.207 4.166 3.960 -0.000 0.000 0.208 342 G HA3 0.207 4.166 3.960 -0.000 0.000 0.208 342 G C -0.134 174.969 174.900 0.339 0.000 0.756 342 G CA -0.243 45.139 45.100 0.470 0.000 0.682 342 G HN 0.493 nan 8.290 nan 0.000 0.405 343 H N 1.713 120.705 119.070 -0.131 0.000 3.981 343 H HA 0.134 4.689 4.556 -0.000 0.000 0.208 343 H C 1.146 175.930 175.328 -0.908 0.000 1.611 343 H CA -0.316 55.171 56.048 -0.935 0.000 1.470 343 H CB 0.054 29.218 29.762 -0.996 0.000 1.777 343 H HN 0.228 nan 8.280 nan 0.000 0.727 344 L N 1.608 122.125 121.223 -1.177 0.000 2.633 344 L HA -0.106 4.234 4.340 -0.000 0.000 0.235 344 L C 0.254 176.614 176.870 -0.851 0.000 1.163 344 L CA 0.528 54.900 54.840 -0.779 0.000 0.859 344 L CB -0.236 41.585 42.059 -0.396 0.000 0.973 344 L HN 0.424 nan 8.230 nan 0.000 0.451 345 N N 0.437 118.440 118.700 -1.161 0.000 2.735 345 N HA 0.285 5.025 4.740 -0.000 0.000 0.312 345 N C 0.188 175.154 175.510 -0.907 0.000 1.843 345 N CA 0.011 52.560 53.050 -0.836 0.000 0.945 345 N CB 1.213 39.517 38.487 -0.306 0.000 1.299 345 N HN 0.103 nan 8.380 nan 0.000 0.489 346 G N -1.280 106.949 108.800 -0.951 0.000 3.107 346 G HA2 0.454 4.414 3.960 -0.000 0.000 0.232 346 G HA3 0.454 4.414 3.960 -0.000 0.000 0.232 346 G C -0.653 174.072 174.900 -0.292 0.000 1.339 346 G CA -0.401 44.302 45.100 -0.661 0.000 1.033 346 G HN 0.041 nan 8.290 nan 0.000 0.567 347 V N 0.236 120.027 119.914 -0.205 0.000 2.599 347 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 347 V C -0.392 175.534 176.094 -0.280 0.000 1.034 347 V CA 0.212 62.335 62.300 -0.295 0.000 1.115 347 V CB 0.683 32.135 31.823 -0.618 0.000 0.934 347 V HN 0.504 nan 8.190 nan 0.000 0.485 348 Y N 6.125 126.256 120.300 -0.283 0.000 2.632 348 Y HA 0.330 4.880 4.550 -0.000 0.000 0.336 348 Y C 0.194 176.001 175.900 -0.155 0.000 1.237 348 Y CA -0.340 57.670 58.100 -0.150 0.000 1.595 348 Y CB -0.305 38.121 38.460 -0.057 0.000 1.508 348 Y HN 0.583 nan 8.280 nan 0.000 0.480 349 Y N 2.472 122.719 120.300 -0.088 0.000 2.357 349 Y HA 0.128 4.678 4.550 -0.000 0.000 0.340 349 Y C 0.402 176.308 175.900 0.011 0.000 1.260 349 Y CA -0.281 57.761 58.100 -0.096 0.000 1.425 349 Y CB 0.662 38.920 38.460 -0.336 0.000 1.326 349 Y HN 0.310 nan 8.280 nan 0.000 0.580 350 Q N 0.828 120.695 119.800 0.111 0.000 2.293 350 Q HA 0.344 4.684 4.340 -0.000 0.000 0.261 350 Q C 0.713 176.390 176.000 -0.539 0.000 0.960 350 Q CA 0.290 55.950 55.803 -0.239 0.000 0.882 350 Q CB 1.753 30.427 28.738 -0.107 0.000 1.275 350 Q HN 1.035 nan 8.270 nan 0.000 0.445 351 G N 1.681 109.668 108.800 -1.356 0.000 2.268 351 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.240 351 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.240 351 G C 0.760 175.214 174.900 -0.744 0.000 1.010 351 G CA 0.350 44.820 45.100 -1.049 0.000 0.618 351 G HN 1.332 nan 8.290 nan 0.000 0.516 352 G N -1.358 107.241 108.800 -0.336 0.000 3.586 352 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.212 352 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.212 352 G C 0.617 175.649 174.900 0.221 0.000 1.411 352 G CA 0.889 45.965 45.100 -0.040 0.000 0.898 352 G HN 1.698 nan 8.290 nan 0.000 0.575 353 T N 2.107 116.828 114.554 0.278 0.000 2.919 353 T HA 0.570 4.920 4.350 -0.000 0.000 0.302 353 T C -0.278 174.525 174.700 0.172 0.000 1.031 353 T CA 1.177 63.420 62.100 0.238 0.000 1.127 353 T CB 0.431 69.373 68.868 0.124 0.000 0.952 353 T HN 1.167 nan 8.240 nan 0.000 0.540 354 Y N -0.957 119.246 120.300 -0.160 0.000 2.641 354 Y HA 0.628 5.177 4.550 -0.000 0.000 0.333 354 Y C -0.389 175.237 175.900 -0.455 0.000 1.174 354 Y CA -1.408 56.482 58.100 -0.351 0.000 1.057 354 Y CB 0.626 38.652 38.460 -0.725 0.000 1.322 354 Y HN 0.653 nan 8.280 nan 0.000 0.457 355 S N 0.395 115.835 115.700 -0.433 0.000 2.801 355 S HA 0.446 4.916 4.470 -0.000 0.000 0.312 355 S C 0.588 174.999 174.600 -0.316 0.000 1.112 355 S CA -0.579 57.222 58.200 -0.666 0.000 0.943 355 S CB 1.945 64.857 63.200 -0.480 0.000 1.269 355 S HN 0.820 nan 8.310 nan 0.000 0.558 356 K N 0.716 120.940 120.400 -0.293 0.000 2.059 356 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 356 K C 2.201 178.806 176.600 0.008 0.000 1.050 356 K CA 1.935 58.195 56.287 -0.045 0.000 0.927 356 K CB -1.153 31.298 32.500 -0.082 0.000 0.714 356 K HN 0.699 nan 8.250 nan 0.000 0.447 357 A N 0.012 122.808 122.820 -0.041 0.000 1.908 357 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 357 A C 2.144 179.762 177.584 0.056 0.000 1.181 357 A CA 2.384 54.420 52.037 -0.002 0.000 0.627 357 A CB -0.885 18.097 19.000 -0.030 0.000 0.818 357 A HN 0.417 nan 8.150 nan 0.000 0.445 358 S N -0.149 115.587 115.700 0.061 0.000 2.383 358 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 358 S C 1.424 176.209 174.600 0.309 0.000 1.030 358 S CA 1.177 59.470 58.200 0.155 0.000 1.002 358 S CB -1.091 62.089 63.200 -0.033 0.000 0.829 358 S HN 0.908 nan 8.310 nan 0.000 0.467 359 T N 0.776 115.505 114.554 0.291 0.000 2.813 359 T HA 0.260 4.609 4.350 -0.000 0.000 0.297 359 T C -1.655 173.179 174.700 0.224 0.000 1.036 359 T CA -1.423 60.886 62.100 0.348 0.000 1.044 359 T CB 0.720 69.809 68.868 0.369 0.000 0.993 359 T HN -0.022 nan 8.240 nan 0.000 0.535 360 P HA 0.087 nan 4.420 nan 0.000 0.211 360 P C 0.604 177.973 177.300 0.116 0.000 1.183 360 P CA 0.964 64.149 63.100 0.142 0.000 0.901 360 P CB -0.040 31.741 31.700 0.135 0.000 0.762 361 N N -2.010 116.774 118.700 0.140 0.000 2.203 361 N HA 0.338 5.078 4.740 -0.000 0.000 0.207 361 N C 0.795 176.316 175.510 0.019 0.000 1.130 361 N CA 0.383 53.501 53.050 0.113 0.000 0.861 361 N CB -0.027 38.564 38.487 0.172 0.000 1.005 361 N HN 0.329 nan 8.380 nan 0.000 0.507 362 G N -0.588 108.204 108.800 -0.015 0.000 2.181 362 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.152 362 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.152 362 G C -1.118 173.477 174.900 -0.508 0.000 1.026 362 G CA -0.636 44.329 45.100 -0.224 0.000 0.699 362 G HN 0.292 nan 8.290 nan 0.000 0.497 363 Y N 0.194 120.575 120.300 0.135 0.000 2.534 363 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 363 Y C 0.082 176.058 175.900 0.126 0.000 1.031 363 Y CA -1.166 56.978 58.100 0.073 0.000 1.022 363 Y CB 1.251 39.693 38.460 -0.030 0.000 1.292 363 Y HN 0.222 nan 8.280 nan 0.000 0.459 364 D N 0.931 121.405 120.400 0.123 0.000 2.424 364 D HA -0.006 4.633 4.640 -0.000 0.000 0.244 364 D C -0.183 176.277 176.300 0.268 0.000 1.134 364 D CA -0.087 53.988 54.000 0.125 0.000 0.881 364 D CB 0.751 41.174 40.800 -0.629 0.000 1.191 364 D HN 0.922 nan 8.370 nan 0.000 0.445 365 N N 1.093 120.070 118.700 0.461 0.000 2.307 365 N HA 0.188 4.928 4.740 -0.000 0.000 0.248 365 N C 0.703 176.426 175.510 0.355 0.000 1.322 365 N CA -0.910 52.360 53.050 0.367 0.000 0.861 365 N CB 0.580 39.242 38.487 0.292 0.000 1.303 365 N HN 0.389 nan 8.380 nan 0.000 0.498 366 G N 1.028 110.065 108.800 0.395 0.000 2.525 366 G HA2 0.307 4.267 3.960 -0.000 0.000 0.276 366 G HA3 0.307 4.267 3.960 -0.000 0.000 0.276 366 G C 0.034 174.955 174.900 0.034 0.000 1.388 366 G CA -0.645 44.561 45.100 0.178 0.000 1.050 366 G HN 0.238 nan 8.290 nan 0.000 0.520 367 I N 1.656 122.182 120.570 -0.073 0.000 2.241 367 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 367 I C 0.362 176.482 176.117 0.005 0.000 1.145 367 I CA 0.088 61.284 61.300 -0.173 0.000 1.261 367 I CB -0.428 37.401 38.000 -0.285 0.000 1.475 367 I HN 0.302 nan 8.210 nan 0.000 0.533 368 I N 2.382 123.018 120.570 0.110 0.000 2.924 368 I HA 0.544 4.714 4.170 -0.000 0.000 0.316 368 I C -0.859 175.488 176.117 0.384 0.000 1.014 368 I CA -0.533 60.923 61.300 0.260 0.000 1.106 368 I CB 2.774 40.937 38.000 0.273 0.000 1.311 368 I HN 0.598 nan 8.210 nan 0.000 0.502 369 W N 4.293 125.682 121.300 0.148 0.000 1.896 369 W HA 0.383 5.043 4.660 -0.000 0.000 0.302 369 W C 0.381 176.979 176.519 0.130 0.000 1.016 369 W CA -0.161 57.268 57.345 0.140 0.000 1.200 369 W CB 1.551 31.080 29.460 0.114 0.000 1.226 369 W HN 0.942 nan 8.180 nan 0.000 0.308 370 A N 1.284 124.051 122.820 -0.087 0.000 1.954 370 A HA -0.370 3.949 4.320 -0.000 0.000 0.222 370 A C 2.100 179.482 177.584 -0.337 0.000 1.199 370 A CA 3.573 55.367 52.037 -0.404 0.000 0.657 370 A CB -0.980 17.584 19.000 -0.726 0.000 0.823 370 A HN 0.663 nan 8.150 nan 0.000 0.463 371 T N -4.749 109.770 114.554 -0.059 0.000 2.622 371 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 371 T C 1.626 176.504 174.700 0.297 0.000 1.047 371 T CA 1.674 63.895 62.100 0.201 0.000 1.159 371 T CB -0.552 68.382 68.868 0.110 0.000 0.863 371 T HN 0.623 nan 8.240 nan 0.000 0.422 372 W N 2.110 123.557 121.300 0.245 0.000 2.658 372 W HA 0.426 5.085 4.660 -0.000 0.000 0.263 372 W C 0.455 177.055 176.519 0.136 0.000 1.274 372 W CA 0.211 57.694 57.345 0.230 0.000 1.343 372 W CB 0.385 30.033 29.460 0.313 0.000 1.106 372 W HN 0.024 nan 8.180 nan 0.000 0.615 373 K N -0.502 120.013 120.400 0.192 0.000 2.551 373 K HA 0.128 4.448 4.320 -0.000 0.000 0.269 373 K C -0.422 176.194 176.600 0.028 0.000 0.949 373 K CA -0.544 55.754 56.287 0.018 0.000 0.849 373 K CB 1.485 34.067 32.500 0.137 0.000 1.411 373 K HN -0.345 nan 8.250 nan 0.000 0.432 374 T N 0.442 114.992 114.554 -0.006 0.000 2.724 374 T HA -0.000 4.350 4.350 -0.000 0.000 0.324 374 T C 1.703 176.451 174.700 0.081 0.000 1.071 374 T CA 0.554 62.658 62.100 0.008 0.000 1.061 374 T CB 0.480 69.381 68.868 0.056 0.000 0.990 374 T HN 0.666 nan 8.240 nan 0.000 0.543 375 R N 1.350 121.861 120.500 0.019 0.000 2.080 375 R HA -0.052 4.288 4.340 -0.000 0.000 0.236 375 R C 1.167 177.442 176.300 -0.042 0.000 1.137 375 R CA 1.346 57.399 56.100 -0.078 0.000 0.943 375 R CB -0.311 29.765 30.300 -0.373 0.000 0.846 375 R HN 0.574 nan 8.270 nan 0.000 0.431 376 W N 1.188 122.462 121.300 -0.044 0.000 1.694 376 W HA 0.205 4.865 4.660 -0.000 0.000 0.425 376 W C -1.057 175.448 176.519 -0.023 0.000 0.615 376 W CA -0.432 56.728 57.345 -0.308 0.000 2.237 376 W CB -0.574 28.625 29.460 -0.434 0.000 1.478 376 W HN 0.189 nan 8.180 nan 0.000 0.427 377 Y N 0.427 120.916 120.300 0.315 0.000 2.287 377 Y HA 0.269 4.819 4.550 -0.000 0.000 0.325 377 Y C -0.153 176.010 175.900 0.438 0.000 1.139 377 Y CA -0.547 57.788 58.100 0.391 0.000 1.167 377 Y CB 0.375 38.980 38.460 0.243 0.000 1.158 377 Y HN -0.226 nan 8.280 nan 0.000 0.434 378 S N 5.078 120.839 115.700 0.103 0.000 2.634 378 S HA 0.505 4.975 4.470 -0.000 0.000 0.261 378 S C -0.189 174.167 174.600 -0.406 0.000 1.271 378 S CA -0.480 57.677 58.200 -0.073 0.000 0.985 378 S CB 0.857 64.026 63.200 -0.050 0.000 0.968 378 S HN 0.711 nan 8.310 nan 0.000 0.568 379 M N 0.512 119.889 119.600 -0.373 0.000 2.872 379 M HA 0.471 4.950 4.480 -0.000 0.000 0.290 379 M C 0.802 176.580 176.300 -0.870 0.000 1.180 379 M CA -0.415 54.602 55.300 -0.471 0.000 0.839 379 M CB 1.072 33.514 32.600 -0.265 0.000 1.667 379 M HN 0.607 nan 8.290 nan 0.000 0.512 380 K N 0.295 120.191 120.400 -0.841 0.000 2.267 380 K HA 0.317 4.636 4.320 -0.000 0.000 0.213 380 K C -0.671 175.696 176.600 -0.388 0.000 1.060 380 K CA 1.036 56.764 56.287 -0.932 0.000 0.935 380 K CB 0.568 32.530 32.500 -0.897 0.000 1.096 380 K HN 0.436 nan 8.250 nan 0.000 0.468 381 K N 0.552 120.767 120.400 -0.308 0.000 2.376 381 K HA 0.379 4.699 4.320 -0.000 0.000 0.257 381 K C -1.496 174.950 176.600 -0.257 0.000 0.939 381 K CA -0.509 55.653 56.287 -0.208 0.000 0.809 381 K CB 2.258 34.647 32.500 -0.185 0.000 1.121 381 K HN -0.044 nan 8.250 nan 0.000 0.425 382 T N 1.406 115.815 114.554 -0.242 0.000 2.840 382 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 382 T C -0.995 173.527 174.700 -0.298 0.000 0.991 382 T CA -0.542 61.381 62.100 -0.295 0.000 0.964 382 T CB 1.457 70.148 68.868 -0.294 0.000 0.954 382 T HN 0.564 nan 8.240 nan 0.000 0.438 383 T N 4.249 118.595 114.554 -0.346 0.000 2.840 383 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 383 T C -0.758 173.673 174.700 -0.447 0.000 0.991 383 T CA -0.788 61.087 62.100 -0.376 0.000 0.964 383 T CB 0.377 69.039 68.868 -0.344 0.000 0.954 383 T HN 0.479 nan 8.240 nan 0.000 0.438 384 M N 6.075 125.356 119.600 -0.531 0.000 2.243 384 M HA 0.590 5.070 4.480 -0.000 0.000 0.324 384 M C -0.223 175.513 176.300 -0.941 0.000 1.031 384 M CA -0.922 53.956 55.300 -0.703 0.000 0.949 384 M CB 1.950 34.104 32.600 -0.743 0.000 1.615 384 M HN 0.579 nan 8.290 nan 0.000 0.430 385 K N 3.837 123.854 120.400 -0.640 0.000 2.430 385 K HA 0.842 5.161 4.320 -0.000 0.000 0.268 385 K C -1.303 175.405 176.600 0.180 0.000 1.043 385 K CA -0.763 55.362 56.287 -0.268 0.000 0.899 385 K CB 2.512 34.925 32.500 -0.145 0.000 1.472 385 K HN 0.900 nan 8.250 nan 0.000 0.451 386 I N -2.195 118.692 120.570 0.528 0.000 3.174 386 I HA 0.754 4.924 4.170 -0.000 0.000 0.313 386 I C -1.290 175.062 176.117 0.391 0.000 1.155 386 I CA -1.258 60.370 61.300 0.547 0.000 0.977 386 I CB 2.424 40.693 38.000 0.448 0.000 1.248 386 I HN 0.784 nan 8.210 nan 0.000 0.453 387 I N 2.468 123.189 120.570 0.251 0.000 2.763 387 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 387 I C -2.894 173.128 176.117 -0.158 0.000 1.610 387 I CA -1.626 59.569 61.300 -0.176 0.000 1.002 387 I CB 2.941 40.303 38.000 -1.063 0.000 1.416 387 I HN 0.443 nan 8.210 nan 0.000 0.479 388 P HA 0.126 nan 4.420 nan 0.000 0.269 388 P C -0.078 177.102 177.300 -0.200 0.000 1.215 388 P CA 0.043 62.844 63.100 -0.498 0.000 0.780 388 P CB 0.388 31.804 31.700 -0.473 0.000 0.898 389 F N 3.480 123.304 119.950 -0.210 0.000 2.146 389 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 389 F C 1.800 177.536 175.800 -0.106 0.000 1.096 389 F CA 1.968 59.904 58.000 -0.107 0.000 1.275 389 F CB -0.908 38.066 39.000 -0.043 0.000 1.008 389 F HN 0.313 nan 8.300 nan 0.000 0.480 390 N N 0.461 119.087 118.700 -0.122 0.000 2.184 390 N HA -0.295 4.445 4.740 -0.000 0.000 0.190 390 N C 1.672 177.010 175.510 -0.287 0.000 1.011 390 N CA 1.750 54.676 53.050 -0.206 0.000 0.867 390 N CB -0.722 37.713 38.487 -0.088 0.000 0.993 390 N HN 0.208 nan 8.380 nan 0.000 0.433 391 R N -0.250 120.078 120.500 -0.286 0.000 2.189 391 R HA 0.250 4.590 4.340 -0.000 0.000 0.218 391 R C 1.934 178.061 176.300 -0.287 0.000 1.074 391 R CA 0.594 56.530 56.100 -0.273 0.000 0.991 391 R CB -0.360 29.758 30.300 -0.303 0.000 0.883 391 R HN 0.439 nan 8.270 nan 0.000 0.457 392 L N -1.279 119.726 121.223 -0.365 0.000 2.202 392 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 392 L C 1.970 178.658 176.870 -0.303 0.000 1.083 392 L CA 1.363 56.020 54.840 -0.305 0.000 0.790 392 L CB -0.217 41.674 42.059 -0.280 0.000 0.942 392 L HN 0.247 nan 8.230 nan 0.000 0.452 393 T N -0.543 113.740 114.554 -0.451 0.000 2.857 393 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 393 T C 1.736 176.326 174.700 -0.184 0.000 1.048 393 T CA 0.997 62.911 62.100 -0.310 0.000 1.139 393 T CB 0.024 68.678 68.868 -0.356 0.000 0.874 393 T HN 0.081 nan 8.240 nan 0.000 0.455 394 I N 1.323 121.781 120.570 -0.188 0.000 2.252 394 I HA 0.161 4.331 4.170 -0.000 0.000 0.245 394 I C 1.756 177.810 176.117 -0.105 0.000 1.102 394 I CA 0.643 61.868 61.300 -0.125 0.000 1.385 394 I CB -0.868 37.060 38.000 -0.120 0.000 1.064 394 I HN 0.258 nan 8.210 nan 0.000 0.414 395 G N 0.000 108.726 108.800 -0.123 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925