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 1jdb_1_I DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.301 61.300 0.002 0.000 1.566 2 I CB 0.000 38.000 38.000 0.000 0.000 1.214 3 K N 4.227 124.631 120.400 0.007 0.000 2.432 3 K HA 0.475 4.795 4.320 0.000 0.000 0.226 3 K C -0.140 176.468 176.600 0.014 0.000 1.057 3 K CA -0.389 55.904 56.287 0.009 0.000 1.034 3 K CB 1.013 33.517 32.500 0.007 0.000 1.561 3 K HN 0.519 nan 8.250 nan 0.000 0.492 4 S N 1.093 116.804 115.700 0.018 0.000 2.573 4 S HA 0.374 4.844 4.470 0.000 0.000 0.277 4 S C 0.141 174.761 174.600 0.034 0.000 1.346 4 S CA -0.739 57.480 58.200 0.030 0.000 1.034 4 S CB 1.103 64.325 63.200 0.036 0.000 0.879 4 S HN 0.594 nan 8.310 nan 0.000 0.528 5 A N 1.711 124.560 122.820 0.048 0.000 2.549 5 A HA 0.801 5.121 4.320 0.000 0.000 0.297 5 A C -1.305 176.316 177.584 0.061 0.000 1.061 5 A CA -0.676 51.386 52.037 0.041 0.000 0.690 5 A CB 1.248 20.259 19.000 0.019 0.000 1.287 5 A HN 0.758 nan 8.150 nan 0.000 0.402 6 L N 1.443 122.688 121.223 0.037 0.000 2.445 6 L HA 0.714 5.054 4.340 0.000 0.000 0.262 6 L C -1.879 174.986 176.870 -0.009 0.000 0.974 6 L CA -0.979 53.868 54.840 0.011 0.000 0.822 6 L CB 2.177 44.256 42.059 0.032 0.000 1.339 6 L HN 0.779 nan 8.230 nan 0.000 0.409 7 L N 5.098 126.311 121.223 -0.016 0.000 2.372 7 L HA 0.698 5.038 4.340 0.000 0.000 0.274 7 L C -1.487 175.428 176.870 0.076 0.000 0.988 7 L CA -0.286 54.575 54.840 0.036 0.000 0.833 7 L CB 1.813 43.894 42.059 0.037 0.000 1.236 7 L HN 0.239 nan 8.230 nan 0.000 0.410 8 V N 5.889 125.827 119.914 0.040 0.000 2.588 8 V HA 0.516 4.636 4.120 0.000 0.000 0.304 8 V C 0.127 176.248 176.094 0.046 0.000 1.042 8 V CA -0.661 61.657 62.300 0.029 0.000 0.877 8 V CB 1.568 33.385 31.823 -0.009 0.000 0.996 8 V HN 0.683 nan 8.190 nan 0.000 0.425 9 L N 2.079 123.340 121.223 0.064 0.000 2.400 9 L HA 0.494 4.834 4.340 0.000 0.000 0.264 9 L C 1.650 178.544 176.870 0.039 0.000 1.061 9 L CA -0.578 54.298 54.840 0.060 0.000 0.799 9 L CB 1.070 43.187 42.059 0.098 0.000 1.240 9 L HN 0.669 nan 8.230 nan 0.000 0.461 10 E N 0.805 121.032 120.200 0.045 0.000 2.187 10 E HA -0.261 4.089 4.350 0.000 0.000 0.199 10 E C 0.969 177.590 176.600 0.035 0.000 1.004 10 E CA 1.813 58.241 56.400 0.047 0.000 0.813 10 E CB 0.007 29.742 29.700 0.059 0.000 0.736 10 E HN 0.692 nan 8.360 nan 0.000 0.468 11 D N -1.156 119.262 120.400 0.030 0.000 2.355 11 D HA -0.021 4.619 4.640 0.000 0.000 0.218 11 D C 1.291 177.591 176.300 0.000 0.000 1.004 11 D CA 0.924 54.934 54.000 0.017 0.000 0.880 11 D CB 0.273 41.084 40.800 0.017 0.000 0.911 11 D HN 0.239 nan 8.370 nan 0.000 0.528 12 G N -0.279 108.519 108.800 -0.003 0.000 2.159 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 12 G C 0.262 175.127 174.900 -0.058 0.000 0.986 12 G CA 0.171 45.258 45.100 -0.020 0.000 0.651 12 G HN 0.414 nan 8.290 nan 0.000 0.523 13 T N 1.916 116.425 114.554 -0.074 0.000 2.799 13 T HA 0.459 4.809 4.350 0.000 0.000 0.296 13 T C 0.375 174.916 174.700 -0.265 0.000 0.947 13 T CA 0.437 62.426 62.100 -0.185 0.000 1.141 13 T CB 0.997 69.772 68.868 -0.155 0.000 0.891 13 T HN 0.495 nan 8.240 nan 0.000 0.533 14 Q N 2.083 121.649 119.800 -0.390 0.000 2.274 14 Q HA 0.572 4.912 4.340 0.000 0.000 0.260 14 Q C -1.184 174.370 176.000 -0.744 0.000 0.974 14 Q CA -0.603 54.937 55.803 -0.438 0.000 0.876 14 Q CB 1.592 30.130 28.738 -0.334 0.000 1.297 14 Q HN 0.558 nan 8.270 nan 0.000 0.446 15 F N 1.623 121.357 119.950 -0.360 0.000 2.577 15 F HA 0.276 4.803 4.527 0.000 0.000 0.344 15 F C -0.289 175.287 175.800 -0.373 0.000 1.145 15 F CA -0.732 57.106 58.000 -0.270 0.000 0.996 15 F CB 1.202 40.109 39.000 -0.154 0.000 1.248 15 F HN 0.458 nan 8.300 nan 0.000 0.447 16 H N 2.128 121.269 119.070 0.118 0.000 2.517 16 H HA 0.728 5.284 4.556 0.000 0.000 0.317 16 H C 0.340 175.702 175.328 0.056 0.000 1.080 16 H CA -0.250 55.835 56.048 0.062 0.000 1.301 16 H CB 1.637 31.411 29.762 0.020 0.000 1.425 16 H HN 0.844 nan 8.280 nan 0.000 0.471 17 G N 1.918 110.800 108.800 0.136 0.000 2.933 17 G HA2 0.338 4.298 3.960 0.000 0.000 0.203 17 G HA3 0.338 4.298 3.960 0.000 0.000 0.203 17 G C -0.999 173.931 174.900 0.049 0.000 1.170 17 G CA -0.804 44.340 45.100 0.073 0.000 0.880 17 G HN 0.546 nan 8.290 nan 0.000 0.573 18 R N -0.397 120.115 120.500 0.020 0.000 2.750 18 R HA 0.713 5.053 4.340 0.000 0.000 0.281 18 R C -0.509 175.793 176.300 0.003 0.000 0.972 18 R CA -0.293 55.814 56.100 0.013 0.000 0.912 18 R CB 1.856 32.161 30.300 0.007 0.000 1.187 18 R HN 0.831 nan 8.270 nan 0.000 0.464 19 A N 4.197 127.021 122.820 0.006 0.000 2.492 19 A HA 0.281 4.601 4.320 0.000 0.000 0.254 19 A C 0.906 178.489 177.584 -0.001 0.000 1.091 19 A CA -0.356 51.682 52.037 0.002 0.000 0.768 19 A CB -0.351 18.653 19.000 0.006 0.000 1.028 19 A HN 0.853 nan 8.150 nan 0.000 0.498 20 I N -0.019 120.548 120.570 -0.005 0.000 4.338 20 I HA 0.458 4.628 4.170 0.000 0.000 0.329 20 I C 0.703 176.824 176.117 0.005 0.000 1.378 20 I CA 0.179 61.477 61.300 -0.004 0.000 1.170 20 I CB 0.298 38.288 38.000 -0.016 0.000 1.206 20 I HN 0.542 nan 8.210 nan 0.000 0.432 21 G N 1.225 110.028 108.800 0.005 0.000 3.175 21 G HA2 0.764 4.724 3.960 0.000 0.000 0.153 21 G HA3 0.764 4.724 3.960 0.000 0.000 0.153 21 G C -0.463 174.443 174.900 0.009 0.000 1.216 21 G CA -0.201 44.907 45.100 0.012 0.000 0.943 21 G HN 0.311 nan 8.290 nan 0.000 0.611 22 A N -0.803 122.021 122.820 0.006 0.000 2.366 22 A HA 0.588 4.908 4.320 0.000 0.000 0.249 22 A C 0.483 178.068 177.584 0.002 0.000 1.084 22 A CA 0.095 52.134 52.037 0.002 0.000 0.794 22 A CB -0.094 18.905 19.000 -0.002 0.000 1.034 22 A HN 0.508 nan 8.150 nan 0.000 0.491 23 T N 0.786 115.341 114.554 0.002 0.000 2.869 23 T HA 0.592 4.942 4.350 0.000 0.000 0.295 23 T C 0.636 175.338 174.700 0.004 0.000 0.987 23 T CA 0.865 62.967 62.100 0.004 0.000 1.109 23 T CB 0.860 69.731 68.868 0.004 0.000 0.932 23 T HN 1.763 nan 8.240 nan 0.000 0.518 24 G N 1.486 110.290 108.800 0.006 0.000 2.339 24 G HA2 0.369 4.329 3.960 0.000 0.000 0.275 24 G HA3 0.369 4.329 3.960 0.000 0.000 0.275 24 G C -1.093 173.812 174.900 0.008 0.000 1.323 24 G CA -0.277 44.828 45.100 0.008 0.000 0.927 24 G HN 0.837 nan 8.290 nan 0.000 0.486 25 S N -0.987 114.719 115.700 0.010 0.000 2.542 25 S HA 0.909 5.379 4.470 0.000 0.000 0.293 25 S C -0.351 174.253 174.600 0.007 0.000 1.089 25 S CA 0.677 58.882 58.200 0.009 0.000 0.961 25 S CB 1.448 64.657 63.200 0.015 0.000 1.062 25 S HN 2.292 nan 8.310 nan 0.000 0.483 26 A N 3.172 125.990 122.820 -0.004 0.000 2.398 26 A HA 0.777 5.097 4.320 0.000 0.000 0.301 26 A C -1.370 176.191 177.584 -0.039 0.000 1.041 26 A CA -0.561 51.467 52.037 -0.015 0.000 0.711 26 A CB 1.548 20.534 19.000 -0.023 0.000 1.240 26 A HN 0.862 nan 8.150 nan 0.000 0.420 27 V N 1.511 121.397 119.914 -0.048 0.000 2.656 27 V HA 0.946 5.066 4.120 0.000 0.000 0.307 27 V C 0.594 176.500 176.094 -0.313 0.000 1.051 27 V CA 0.475 62.700 62.300 -0.124 0.000 0.893 27 V CB 1.505 33.323 31.823 -0.008 0.000 0.999 27 V HN 1.803 nan 8.190 nan 0.000 0.426 28 G N 3.037 111.440 108.800 -0.661 0.000 2.335 28 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 28 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 28 G C -1.578 172.825 174.900 -0.829 0.000 1.261 28 G CA -0.563 43.913 45.100 -1.040 0.000 0.871 28 G HN 0.698 nan 8.290 nan 0.000 0.491 29 E N 0.112 120.032 120.200 -0.467 0.000 2.146 29 E HA 0.502 4.852 4.350 0.000 0.000 0.282 29 E C -0.287 176.245 176.600 -0.113 0.000 0.989 29 E CA -0.549 55.742 56.400 -0.183 0.000 0.799 29 E CB 1.375 31.074 29.700 -0.001 0.000 1.088 29 E HN 0.304 nan 8.360 nan 0.000 0.397 30 V N 5.613 125.471 119.914 -0.094 0.000 2.508 30 V HA 0.186 4.306 4.120 0.000 0.000 0.281 30 V C 0.426 176.485 176.094 -0.058 0.000 1.041 30 V CA -0.142 62.115 62.300 -0.072 0.000 1.016 30 V CB 0.504 32.295 31.823 -0.053 0.000 0.984 30 V HN 0.542 nan 8.190 nan 0.000 0.478 31 V N 3.129 122.987 119.914 -0.094 0.000 3.130 31 V HA 0.863 4.983 4.120 0.000 0.000 0.310 31 V C -0.951 175.091 176.094 -0.088 0.000 1.158 31 V CA -1.075 61.122 62.300 -0.173 0.000 1.029 31 V CB 2.191 33.746 31.823 -0.447 0.000 1.057 31 V HN 0.744 nan 8.190 nan 0.000 0.436 32 F N 0.960 120.855 119.950 -0.092 0.000 2.532 32 F HA 0.863 5.390 4.527 0.000 0.000 0.321 32 F C -0.880 174.955 175.800 0.059 0.000 1.089 32 F CA -1.026 56.949 58.000 -0.042 0.000 0.926 32 F CB 1.830 40.802 39.000 -0.048 0.000 1.168 32 F HN 0.730 nan 8.300 nan 0.000 0.459 33 N N 1.277 120.169 118.700 0.320 0.000 2.310 33 N HA 0.205 4.945 4.740 0.000 0.000 0.292 33 N C 0.069 175.772 175.510 0.322 0.000 1.049 33 N CA -0.035 53.197 53.050 0.304 0.000 0.849 33 N CB 2.291 40.894 38.487 0.193 0.000 1.532 33 N HN 0.927 nan 8.380 nan 0.000 0.479 34 T N -0.666 114.093 114.554 0.342 0.000 3.129 34 T HA 0.136 4.486 4.350 0.000 0.000 0.251 34 T C 0.560 175.384 174.700 0.206 0.000 1.117 34 T CA 0.029 62.291 62.100 0.270 0.000 1.034 34 T CB -0.198 68.849 68.868 0.298 0.000 0.968 34 T HN 0.269 nan 8.240 nan 0.000 0.526 35 S N 1.517 117.335 115.700 0.197 0.000 2.515 35 S HA 0.244 4.714 4.470 0.000 0.000 0.285 35 S C 1.096 175.777 174.600 0.135 0.000 1.265 35 S CA -0.247 58.044 58.200 0.151 0.000 1.079 35 S CB 0.067 63.353 63.200 0.144 0.000 0.877 35 S HN 0.459 nan 8.310 nan 0.000 0.493 36 M N 2.757 122.399 119.600 0.070 0.000 2.558 36 M HA 0.026 4.506 4.480 0.000 0.000 0.255 36 M C 0.868 177.165 176.300 -0.005 0.000 1.113 36 M CA 0.400 55.690 55.300 -0.018 0.000 1.097 36 M CB -0.086 32.389 32.600 -0.208 0.000 1.426 36 M HN 0.687 nan 8.290 nan 0.000 0.488 37 T N -3.854 110.718 114.554 0.031 0.000 2.901 37 T HA 0.673 5.023 4.350 0.000 0.000 0.293 37 T C 0.611 175.309 174.700 -0.004 0.000 1.084 37 T CA -0.080 62.031 62.100 0.019 0.000 1.008 37 T CB 2.061 70.908 68.868 -0.035 0.000 1.170 37 T HN 0.300 nan 8.240 nan 0.000 0.509 38 G N 0.733 109.452 108.800 -0.135 0.000 2.132 38 G HA2 -0.315 3.645 3.960 0.000 0.000 0.228 38 G HA3 -0.315 3.645 3.960 0.000 0.000 0.228 38 G C 0.472 175.262 174.900 -0.182 0.000 1.000 38 G CA 0.767 45.751 45.100 -0.194 0.000 0.693 38 G HN 1.413 nan 8.290 nan 0.000 0.515 39 Y N -1.122 119.159 120.300 -0.032 0.000 2.139 39 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 39 Y C 2.466 178.323 175.900 -0.071 0.000 1.179 39 Y CA 2.197 60.269 58.100 -0.047 0.000 1.161 39 Y CB -0.704 37.735 38.460 -0.035 0.000 0.970 39 Y HN 0.457 nan 8.280 nan 0.000 0.511 40 Q N 0.560 120.171 119.800 -0.316 0.000 2.119 40 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 40 Q C 1.751 177.683 176.000 -0.113 0.000 0.972 40 Q CA 1.857 57.544 55.803 -0.194 0.000 0.847 40 Q CB -0.021 28.493 28.738 -0.372 0.000 0.903 40 Q HN 0.673 nan 8.270 nan 0.000 0.433 41 E N 0.402 120.515 120.200 -0.144 0.000 2.150 41 E HA -0.112 4.238 4.350 0.000 0.000 0.193 41 E C 1.820 178.431 176.600 0.018 0.000 0.985 41 E CA 1.021 57.384 56.400 -0.062 0.000 0.814 41 E CB 0.025 29.678 29.700 -0.079 0.000 0.752 41 E HN 0.399 nan 8.360 nan 0.000 0.466 42 I N 0.283 120.859 120.570 0.011 0.000 2.163 42 I HA -0.260 3.910 4.170 0.000 0.000 0.240 42 I C 2.042 178.175 176.117 0.027 0.000 1.081 42 I CA 0.921 62.252 61.300 0.051 0.000 1.353 42 I CB -0.150 37.826 38.000 -0.040 0.000 1.054 42 I HN 0.114 nan 8.210 nan 0.000 0.407 43 L N 0.315 121.531 121.223 -0.011 0.000 2.079 43 L HA -0.220 4.120 4.340 0.000 0.000 0.210 43 L C 2.412 179.351 176.870 0.115 0.000 1.081 43 L CA 1.974 56.823 54.840 0.016 0.000 0.752 43 L CB -0.888 41.203 42.059 0.052 0.000 0.896 43 L HN 0.434 nan 8.230 nan 0.000 0.433 44 T N -4.218 110.410 114.554 0.124 0.000 3.252 44 T HA -0.016 4.334 4.350 0.000 0.000 0.250 44 T C 0.445 175.310 174.700 0.276 0.000 1.123 44 T CA -0.350 61.853 62.100 0.173 0.000 1.006 44 T CB -0.417 68.517 68.868 0.110 0.000 0.992 44 T HN 0.022 nan 8.240 nan 0.000 0.547 45 D N 2.352 122.930 120.400 0.297 0.000 2.316 45 D HA 0.262 4.902 4.640 0.000 0.000 0.245 45 D C -1.636 174.765 176.300 0.169 0.000 1.171 45 D CA -2.624 51.515 54.000 0.232 0.000 0.856 45 D CB 1.949 42.910 40.800 0.269 0.000 1.090 45 D HN 0.000 nan 8.370 nan 0.000 0.476 46 P HA -0.119 nan 4.420 nan 0.000 0.218 46 P C 1.047 178.223 177.300 -0.208 0.000 1.146 46 P CA 0.884 63.635 63.100 -0.582 0.000 0.813 46 P CB 0.208 31.550 31.700 -0.596 0.000 0.778 47 S N -2.012 113.608 115.700 -0.134 0.000 2.469 47 S HA -0.151 4.319 4.470 0.000 0.000 0.238 47 S C 1.154 175.635 174.600 -0.199 0.000 0.998 47 S CA 0.926 59.030 58.200 -0.160 0.000 0.957 47 S CB -1.133 61.959 63.200 -0.179 0.000 0.764 47 S HN 0.253 nan 8.310 nan 0.000 0.514 48 Y N 1.932 122.278 120.300 0.076 0.000 2.502 48 Y HA 0.294 4.844 4.550 0.000 0.000 0.295 48 Y C 1.296 177.256 175.900 0.100 0.000 1.193 48 Y CA -0.651 57.499 58.100 0.084 0.000 1.295 48 Y CB -0.484 38.020 38.460 0.073 0.000 1.059 48 Y HN 0.059 nan 8.280 nan 0.000 0.514 49 S N 1.805 117.625 115.700 0.200 0.000 2.575 49 S HA -0.009 4.461 4.470 0.000 0.000 0.295 49 S C 0.751 175.459 174.600 0.180 0.000 1.267 49 S CA -0.108 58.211 58.200 0.198 0.000 1.074 49 S CB -0.002 63.292 63.200 0.156 0.000 0.829 49 S HN 0.584 nan 8.310 nan 0.000 0.497 50 R N 1.288 121.890 120.500 0.171 0.000 3.878 50 R HA -0.164 4.176 4.340 0.000 0.000 0.330 50 R C -0.656 175.686 176.300 0.070 0.000 1.186 50 R CA 0.908 57.102 56.100 0.157 0.000 0.885 50 R CB -2.494 27.977 30.300 0.286 0.000 1.377 50 R HN 0.765 nan 8.270 nan 0.000 0.523 51 Q N 0.369 120.218 119.800 0.082 0.000 2.340 51 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 51 Q C -0.253 175.750 176.000 0.006 0.000 1.031 51 Q CA -0.781 55.051 55.803 0.049 0.000 0.804 51 Q CB 2.059 30.893 28.738 0.160 0.000 1.286 51 Q HN 0.140 nan 8.270 nan 0.000 0.448 52 I N 2.911 123.442 120.570 -0.064 0.000 2.291 52 I HA 0.162 4.332 4.170 0.000 0.000 0.290 52 I C -0.485 175.576 176.117 -0.093 0.000 1.050 52 I CA -0.616 60.635 61.300 -0.082 0.000 1.245 52 I CB 1.133 39.069 38.000 -0.107 0.000 1.405 52 I HN 0.270 nan 8.210 nan 0.000 0.478 53 V N 5.887 125.729 119.914 -0.119 0.000 2.427 53 V HA 0.173 4.293 4.120 0.000 0.000 0.268 53 V C 0.458 176.472 176.094 -0.134 0.000 1.046 53 V CA -0.227 61.968 62.300 -0.174 0.000 0.970 53 V CB 0.785 32.400 31.823 -0.346 0.000 1.001 53 V HN 0.662 nan 8.190 nan 0.000 0.476 54 T N 7.033 121.532 114.554 -0.093 0.000 2.767 54 T HA 0.588 4.938 4.350 0.000 0.000 0.284 54 T C -0.196 174.496 174.700 -0.014 0.000 0.973 54 T CA -0.346 61.712 62.100 -0.069 0.000 0.996 54 T CB 0.913 69.748 68.868 -0.054 0.000 0.927 54 T HN 0.349 nan 8.240 nan 0.000 0.456 55 L N 3.144 124.346 121.223 -0.035 0.000 2.307 55 L HA 0.319 4.659 4.340 0.000 0.000 0.282 55 L C 2.033 178.907 176.870 0.007 0.000 1.051 55 L CA -0.669 54.181 54.840 0.017 0.000 0.804 55 L CB 1.553 43.619 42.059 0.011 0.000 1.197 55 L HN 0.861 nan 8.230 nan 0.000 0.431 56 T N -0.306 114.287 114.554 0.067 0.000 2.812 56 T HA -0.171 4.179 4.350 0.000 0.000 0.264 56 T C 0.676 175.390 174.700 0.023 0.000 1.042 56 T CA 0.545 62.656 62.100 0.018 0.000 1.140 56 T CB -0.275 68.609 68.868 0.028 0.000 0.870 56 T HN 0.334 nan 8.240 nan 0.000 0.445 57 Y N 5.373 125.667 120.300 -0.011 0.000 2.677 57 Y HA 0.236 4.786 4.550 0.000 0.000 0.335 57 Y C -1.528 174.335 175.900 -0.061 0.000 1.162 57 Y CA -3.068 55.025 58.100 -0.012 0.000 1.483 57 Y CB 0.641 39.123 38.460 0.037 0.000 1.209 57 Y HN 0.026 nan 8.280 nan 0.000 0.528 58 P HA -0.237 nan 4.420 nan 0.000 0.217 58 P C -0.276 176.566 177.300 -0.763 0.000 1.158 58 P CA 1.744 64.378 63.100 -0.777 0.000 0.887 58 P CB 0.014 31.253 31.700 -0.769 0.000 0.792 59 H N 0.084 118.708 119.070 -0.744 0.000 2.820 59 H HA 0.225 4.781 4.556 0.000 0.000 0.278 59 H C 0.232 175.485 175.328 -0.126 0.000 1.142 59 H CA -0.339 55.528 56.048 -0.302 0.000 1.346 59 H CB 0.103 29.790 29.762 -0.126 0.000 1.438 59 H HN 0.069 nan 8.280 nan 0.000 0.473 60 I N 1.289 121.788 120.570 -0.118 0.000 2.378 60 I HA 0.236 4.406 4.170 0.000 0.000 0.291 60 I C 1.270 177.078 176.117 -0.516 0.000 0.992 60 I CA -0.141 60.967 61.300 -0.320 0.000 1.154 60 I CB 1.398 39.207 38.000 -0.320 0.000 1.315 60 I HN 0.875 nan 8.210 nan 0.000 0.448 61 G N 5.159 113.398 108.800 -0.935 0.000 2.192 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.193 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.193 61 G C 0.822 175.685 174.900 -0.061 0.000 0.999 61 G CA -0.136 44.625 45.100 -0.565 0.000 0.659 61 G HN 0.495 nan 8.290 nan 0.000 0.503 62 N N 0.253 118.971 118.700 0.030 0.000 2.184 62 N HA -0.133 4.607 4.740 0.000 0.000 0.190 62 N C 2.370 177.945 175.510 0.109 0.000 1.011 62 N CA 2.257 55.364 53.050 0.093 0.000 0.867 62 N CB -0.171 38.396 38.487 0.133 0.000 0.993 62 N HN 1.181 nan 8.380 nan 0.000 0.433 63 V N -4.564 115.461 119.914 0.185 0.000 3.578 63 V HA 0.546 4.666 4.120 0.000 0.000 0.290 63 V C 1.137 177.269 176.094 0.063 0.000 1.376 63 V CA 0.234 62.588 62.300 0.090 0.000 1.083 63 V CB -0.243 31.591 31.823 0.019 0.000 0.911 63 V HN 0.314 nan 8.190 nan 0.000 0.433 64 G N 1.576 110.452 108.800 0.126 0.000 2.539 64 G HA2 -0.099 3.861 3.960 0.000 0.000 0.256 64 G HA3 -0.099 3.861 3.960 0.000 0.000 0.256 64 G C 0.081 174.979 174.900 -0.004 0.000 1.233 64 G CA 0.728 45.860 45.100 0.053 0.000 0.936 64 G HN 1.744 nan 8.290 nan 0.000 0.571 65 T N -2.205 112.276 114.554 -0.122 0.000 2.841 65 T HA 0.760 5.110 4.350 0.000 0.000 0.296 65 T C -0.556 174.028 174.700 -0.193 0.000 1.166 65 T CA 0.200 62.133 62.100 -0.279 0.000 1.007 65 T CB 2.168 70.649 68.868 -0.646 0.000 1.253 65 T HN 2.424 nan 8.240 nan 0.000 0.511 66 N N -1.352 117.225 118.700 -0.205 0.000 3.043 66 N HA 0.326 5.066 4.740 0.000 0.000 0.243 66 N C -0.532 174.941 175.510 -0.062 0.000 1.347 66 N CA -0.787 52.202 53.050 -0.103 0.000 0.896 66 N CB 0.728 39.143 38.487 -0.120 0.000 1.501 66 N HN 0.344 nan 8.380 nan 0.000 0.504 67 D N 0.603 121.009 120.400 0.010 0.000 2.097 67 D HA -0.123 4.517 4.640 0.000 0.000 0.195 67 D C 1.945 178.260 176.300 0.024 0.000 0.989 67 D CA 2.119 56.148 54.000 0.049 0.000 0.827 67 D CB -0.749 40.101 40.800 0.083 0.000 0.966 67 D HN 0.703 nan 8.370 nan 0.000 0.456 68 A N 0.937 123.761 122.820 0.008 0.000 2.084 68 A HA -0.186 4.134 4.320 0.000 0.000 0.221 68 A C 1.139 178.660 177.584 -0.105 0.000 1.161 68 A CA 1.538 53.572 52.037 -0.006 0.000 0.653 68 A CB -0.247 18.765 19.000 0.019 0.000 0.802 68 A HN 0.046 nan 8.150 nan 0.000 0.457 69 D N -0.055 120.257 120.400 -0.148 0.000 2.358 69 D HA 0.145 4.785 4.640 0.000 0.000 0.224 69 D C -0.158 176.081 176.300 -0.102 0.000 1.123 69 D CA 0.063 53.952 54.000 -0.184 0.000 0.833 69 D CB 0.100 40.736 40.800 -0.274 0.000 0.946 69 D HN 0.567 nan 8.370 nan 0.000 0.505 70 E N 0.941 121.127 120.200 -0.023 0.000 2.167 70 E HA 0.085 4.435 4.350 0.000 0.000 0.284 70 E C 0.700 177.335 176.600 0.058 0.000 1.016 70 E CA -0.183 56.240 56.400 0.039 0.000 0.817 70 E CB 1.207 30.965 29.700 0.097 0.000 1.080 70 E HN -0.075 nan 8.360 nan 0.000 0.397 71 E N 1.194 121.432 120.200 0.064 0.000 2.474 71 E HA 0.004 4.354 4.350 0.000 0.000 0.194 71 E C 0.456 177.116 176.600 0.101 0.000 1.041 71 E CA 0.247 56.688 56.400 0.069 0.000 0.874 71 E CB 0.522 30.249 29.700 0.045 0.000 0.914 71 E HN 0.476 nan 8.360 nan 0.000 0.498 72 S N -1.349 114.439 115.700 0.145 0.000 3.144 72 S HA 0.287 4.757 4.470 0.000 0.000 0.325 72 S C 0.797 175.500 174.600 0.172 0.000 1.161 72 S CA 0.064 58.377 58.200 0.190 0.000 0.920 72 S CB 1.062 64.459 63.200 0.328 0.000 1.340 72 S HN -0.073 nan 8.310 nan 0.000 0.681 73 S N -0.541 115.263 115.700 0.173 0.000 2.511 73 S HA 0.373 4.843 4.470 0.000 0.000 0.214 73 S C 0.440 175.103 174.600 0.104 0.000 0.997 73 S CA -0.297 57.980 58.200 0.128 0.000 0.908 73 S CB -0.198 63.063 63.200 0.102 0.000 0.803 73 S HN 0.659 nan 8.310 nan 0.000 0.504 74 Q N -0.095 119.724 119.800 0.031 0.000 2.668 74 Q HA 0.625 4.965 4.340 0.000 0.000 0.298 74 Q C -1.722 174.167 176.000 -0.185 0.000 1.071 74 Q CA -0.826 54.919 55.803 -0.097 0.000 0.789 74 Q CB 2.520 30.979 28.738 -0.465 0.000 1.497 74 Q HN 0.081 nan 8.270 nan 0.000 0.460 75 V N 2.274 122.055 119.914 -0.221 0.000 2.311 75 V HA 0.135 4.255 4.120 0.000 0.000 0.275 75 V C 0.251 176.242 176.094 -0.172 0.000 1.022 75 V CA -0.165 62.039 62.300 -0.159 0.000 0.830 75 V CB 0.747 32.440 31.823 -0.217 0.000 1.012 75 V HN 0.781 nan 8.190 nan 0.000 0.452 76 H N 2.946 122.068 119.070 0.086 0.000 2.512 76 H HA 0.221 4.777 4.556 0.000 0.000 0.279 76 H C 1.412 176.811 175.328 0.118 0.000 0.999 76 H CA 0.821 56.935 56.048 0.111 0.000 1.283 76 H CB 0.476 30.321 29.762 0.139 0.000 1.421 76 H HN 0.672 nan 8.280 nan 0.000 0.554 77 A N 1.321 124.263 122.820 0.204 0.000 2.483 77 A HA -0.025 4.295 4.320 0.000 0.000 0.238 77 A C 1.522 179.149 177.584 0.072 0.000 1.070 77 A CA -0.175 51.943 52.037 0.134 0.000 0.770 77 A CB 0.636 19.645 19.000 0.016 0.000 1.008 77 A HN 0.215 nan 8.150 nan 0.000 0.497 78 Q N 0.469 120.301 119.800 0.052 0.000 2.123 78 Q HA 0.076 4.416 4.340 0.000 0.000 0.199 78 Q C 0.879 176.875 176.000 -0.007 0.000 0.966 78 Q CA 1.577 57.393 55.803 0.020 0.000 0.845 78 Q CB 0.072 28.804 28.738 -0.010 0.000 0.907 78 Q HN 1.000 nan 8.270 nan 0.000 0.439 79 G N -0.781 108.004 108.800 -0.025 0.000 2.606 79 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 79 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 79 G C -2.180 172.685 174.900 -0.058 0.000 1.360 79 G CA -0.523 44.554 45.100 -0.038 0.000 0.783 79 G HN 0.081 nan 8.290 nan 0.000 0.484 80 L N -0.030 121.156 121.223 -0.061 0.000 2.464 80 L HA 0.777 5.117 4.340 0.000 0.000 0.266 80 L C -1.221 175.597 176.870 -0.087 0.000 0.965 80 L CA -0.681 54.113 54.840 -0.077 0.000 0.833 80 L CB 2.203 44.227 42.059 -0.059 0.000 1.296 80 L HN 0.465 nan 8.230 nan 0.000 0.405 81 V N 6.277 126.126 119.914 -0.109 0.000 2.448 81 V HA 0.672 4.792 4.120 0.000 0.000 0.295 81 V C -0.025 175.989 176.094 -0.134 0.000 1.025 81 V CA -0.370 61.851 62.300 -0.133 0.000 0.859 81 V CB 1.404 33.121 31.823 -0.177 0.000 0.988 81 V HN 0.788 nan 8.190 nan 0.000 0.431 82 I N 1.675 122.162 120.570 -0.137 0.000 3.191 82 I HA 0.719 4.889 4.170 0.000 0.000 0.313 82 I C 0.515 176.537 176.117 -0.160 0.000 1.193 82 I CA -1.010 60.201 61.300 -0.148 0.000 0.968 82 I CB 2.400 40.311 38.000 -0.147 0.000 1.262 82 I HN 0.412 nan 8.210 nan 0.000 0.456 83 R N 1.622 122.006 120.500 -0.193 0.000 2.075 83 R HA 0.281 4.621 4.340 0.000 0.000 0.220 83 R C -0.469 175.712 176.300 -0.198 0.000 1.118 83 R CA 1.505 57.484 56.100 -0.202 0.000 0.986 83 R CB -0.131 30.017 30.300 -0.253 0.000 0.884 83 R HN 0.893 nan 8.270 nan 0.000 0.439 84 D N -1.092 119.164 120.400 -0.240 0.000 2.934 84 D HA 0.275 4.915 4.640 0.000 0.000 0.230 84 D C -1.973 174.257 176.300 -0.116 0.000 1.204 84 D CA -0.632 53.257 54.000 -0.185 0.000 0.873 84 D CB 1.352 41.984 40.800 -0.281 0.000 1.645 84 D HN 0.018 nan 8.370 nan 0.000 0.502 85 L N 4.991 126.178 121.223 -0.059 0.000 2.277 85 L HA 0.600 4.940 4.340 0.000 0.000 0.284 85 L C -2.355 174.519 176.870 0.007 0.000 1.028 85 L CA -1.684 53.129 54.840 -0.045 0.000 0.835 85 L CB 0.916 42.944 42.059 -0.052 0.000 1.215 85 L HN 0.265 nan 8.230 nan 0.000 0.425 86 P HA 0.039 nan 4.420 nan 0.000 0.268 86 P C 1.064 178.368 177.300 0.006 0.000 1.208 86 P CA -0.115 63.004 63.100 0.031 0.000 0.777 86 P CB 0.866 32.566 31.700 0.001 0.000 0.875 87 L N 1.109 122.335 121.223 0.004 0.000 2.013 87 L HA -0.115 4.225 4.340 0.000 0.000 0.212 87 L C 1.497 178.369 176.870 0.003 0.000 1.073 87 L CA 1.704 56.546 54.840 0.003 0.000 0.753 87 L CB -0.666 41.394 42.059 0.002 0.000 0.890 87 L HN 0.467 nan 8.230 nan 0.000 0.432 88 I N -4.475 116.095 120.570 0.000 0.000 3.239 88 I HA 0.766 4.936 4.170 0.000 0.000 0.314 88 I C -0.682 175.440 176.117 0.008 0.000 1.126 88 I CA -1.167 60.137 61.300 0.007 0.000 0.973 88 I CB 1.980 39.986 38.000 0.009 0.000 1.252 88 I HN -0.252 nan 8.210 nan 0.000 0.463 89 A N 1.393 124.223 122.820 0.017 0.000 2.318 89 A HA 0.715 5.035 4.320 0.000 0.000 0.324 89 A C -0.369 177.232 177.584 0.028 0.000 1.170 89 A CA -0.479 51.573 52.037 0.025 0.000 0.810 89 A CB 1.233 20.249 19.000 0.027 0.000 1.198 89 A HN 0.688 nan 8.150 nan 0.000 0.484 90 S N 2.935 118.655 115.700 0.034 0.000 2.158 90 S HA 0.411 4.881 4.470 0.000 0.000 0.160 90 S C -1.002 173.632 174.600 0.057 0.000 1.693 90 S CA -0.637 57.589 58.200 0.043 0.000 1.251 90 S CB -0.480 62.741 63.200 0.035 0.000 1.153 90 S HN 0.776 nan 8.310 nan 0.000 0.439 91 N N 2.550 121.280 118.700 0.050 0.000 2.406 91 N HA 0.177 4.917 4.740 0.000 0.000 0.283 91 N C 0.446 175.977 175.510 0.035 0.000 1.074 91 N CA -0.557 52.519 53.050 0.044 0.000 0.916 91 N CB 1.001 39.462 38.487 -0.045 0.000 1.639 91 N HN 0.429 nan 8.380 nan 0.000 0.485 92 F N 3.192 123.162 119.950 0.032 0.000 2.529 92 F HA 0.096 4.623 4.527 0.000 0.000 0.297 92 F C 1.412 177.239 175.800 0.044 0.000 1.114 92 F CA 0.698 58.720 58.000 0.038 0.000 1.467 92 F CB -0.070 38.955 39.000 0.043 0.000 1.096 92 F HN 0.362 nan 8.300 nan 0.000 0.586 93 R N 0.154 120.259 120.500 -0.658 0.000 2.206 93 R HA 0.042 4.382 4.340 0.000 0.000 0.198 93 R C 0.427 176.589 176.300 -0.231 0.000 0.986 93 R CA 0.157 55.929 56.100 -0.546 0.000 1.029 93 R CB -0.434 29.464 30.300 -0.671 0.000 0.966 93 R HN 0.236 nan 8.270 nan 0.000 0.487 94 N N 1.391 119.993 118.700 -0.164 0.000 2.412 94 N HA -0.085 4.655 4.740 0.000 0.000 0.254 94 N C 0.533 176.019 175.510 -0.040 0.000 1.232 94 N CA 0.806 53.803 53.050 -0.087 0.000 0.880 94 N CB 0.930 39.392 38.487 -0.042 0.000 1.076 94 N HN 0.092 nan 8.380 nan 0.000 0.458 95 T N -0.264 114.275 114.554 -0.026 0.000 3.004 95 T HA 0.236 4.586 4.350 0.000 0.000 0.266 95 T C 0.016 174.740 174.700 0.040 0.000 0.986 95 T CA -0.433 61.676 62.100 0.014 0.000 0.902 95 T CB -0.136 68.746 68.868 0.023 0.000 1.118 95 T HN 0.641 nan 8.240 nan 0.000 0.522 96 E N 2.049 122.269 120.200 0.034 0.000 2.597 96 E HA 0.170 4.520 4.350 0.000 0.000 0.310 96 E C -1.514 175.122 176.600 0.059 0.000 0.970 96 E CA -0.742 55.701 56.400 0.072 0.000 0.819 96 E CB 1.162 30.954 29.700 0.152 0.000 1.267 96 E HN 0.336 nan 8.360 nan 0.000 0.411 97 D N 3.778 124.216 120.400 0.063 0.000 2.429 97 D HA -0.122 4.518 4.640 0.000 0.000 0.233 97 D C 0.900 177.251 176.300 0.085 0.000 1.202 97 D CA -0.268 53.766 54.000 0.055 0.000 0.879 97 D CB 1.067 41.894 40.800 0.045 0.000 1.212 97 D HN 0.426 nan 8.370 nan 0.000 0.465 98 L N 2.185 123.441 121.223 0.055 0.000 2.027 98 L HA -0.170 4.170 4.340 0.000 0.000 0.206 98 L C 2.683 179.630 176.870 0.128 0.000 1.074 98 L CA 1.829 56.712 54.840 0.072 0.000 0.745 98 L CB -1.160 40.877 42.059 -0.037 0.000 0.898 98 L HN 0.637 nan 8.230 nan 0.000 0.433 99 S N -1.298 114.445 115.700 0.072 0.000 2.353 99 S HA -0.213 4.257 4.470 0.000 0.000 0.222 99 S C 2.131 176.789 174.600 0.096 0.000 1.035 99 S CA 1.647 59.886 58.200 0.065 0.000 1.025 99 S CB -0.394 62.827 63.200 0.036 0.000 0.902 99 S HN 0.629 nan 8.310 nan 0.000 0.440 100 S N -0.057 115.704 115.700 0.102 0.000 2.368 100 S HA -0.195 4.275 4.470 0.000 0.000 0.226 100 S C 1.595 176.289 174.600 0.157 0.000 1.044 100 S CA 1.870 60.135 58.200 0.107 0.000 1.062 100 S CB -0.687 62.570 63.200 0.096 0.000 0.931 100 S HN 0.722 nan 8.310 nan 0.000 0.440 101 Y N 1.681 122.023 120.300 0.071 0.000 2.274 101 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 101 Y C 1.854 177.855 175.900 0.170 0.000 1.145 101 Y CA 1.143 59.320 58.100 0.128 0.000 1.203 101 Y CB -0.244 38.275 38.460 0.098 0.000 0.984 101 Y HN 0.159 nan 8.280 nan 0.000 0.533 102 L N -0.351 120.982 121.223 0.184 0.000 2.109 102 L HA -0.166 4.174 4.340 0.000 0.000 0.207 102 L C 2.380 179.268 176.870 0.030 0.000 1.086 102 L CA 1.289 56.180 54.840 0.085 0.000 0.760 102 L CB -0.389 41.724 42.059 0.090 0.000 0.910 102 L HN 0.061 nan 8.230 nan 0.000 0.437 103 K N -0.040 120.379 120.400 0.032 0.000 2.001 103 K HA -0.202 4.118 4.320 0.000 0.000 0.208 103 K C 2.212 178.789 176.600 -0.038 0.000 1.048 103 K CA 1.305 57.593 56.287 0.003 0.000 0.932 103 K CB -0.166 32.341 32.500 0.012 0.000 0.715 103 K HN 0.090 nan 8.250 nan 0.000 0.437 104 R N 0.607 121.072 120.500 -0.060 0.000 2.119 104 R HA -0.195 4.145 4.340 0.000 0.000 0.246 104 R C 1.396 177.513 176.300 -0.304 0.000 1.146 104 R CA 1.778 57.779 56.100 -0.165 0.000 0.962 104 R CB -0.199 29.996 30.300 -0.175 0.000 0.863 104 R HN 0.430 nan 8.270 nan 0.000 0.442 105 H N -0.019 118.901 119.070 -0.249 0.000 2.524 105 H HA 0.098 4.654 4.556 0.000 0.000 0.280 105 H C -0.023 175.227 175.328 -0.131 0.000 1.018 105 H CA -0.060 55.854 56.048 -0.224 0.000 1.165 105 H CB 0.015 29.592 29.762 -0.309 0.000 1.411 105 H HN 0.328 nan 8.280 nan 0.000 0.569 106 N N 1.370 120.053 118.700 -0.029 0.000 2.705 106 N HA -0.164 4.576 4.740 0.000 0.000 0.255 106 N C -0.718 174.793 175.510 0.002 0.000 1.008 106 N CA 0.468 53.508 53.050 -0.017 0.000 0.742 106 N CB -0.823 37.647 38.487 -0.028 0.000 0.906 106 N HN 0.325 nan 8.380 nan 0.000 0.541 107 I N 0.621 121.198 120.570 0.011 0.000 2.412 107 I HA 0.301 4.471 4.170 0.000 0.000 0.296 107 I C 0.994 177.114 176.117 0.004 0.000 0.987 107 I CA -0.754 60.551 61.300 0.009 0.000 1.180 107 I CB 1.588 39.596 38.000 0.013 0.000 1.340 107 I HN -0.268 nan 8.210 nan 0.000 0.455 108 V N 5.074 124.988 119.914 -0.001 0.000 2.530 108 V HA 0.623 4.743 4.120 0.000 0.000 0.282 108 V C 0.509 176.596 176.094 -0.012 0.000 1.048 108 V CA -0.290 62.007 62.300 -0.005 0.000 0.997 108 V CB 1.062 32.882 31.823 -0.006 0.000 0.987 108 V HN 0.936 nan 8.190 nan 0.000 0.477 109 A N 6.008 128.820 122.820 -0.013 0.000 2.455 109 A HA 0.833 5.153 4.320 0.000 0.000 0.300 109 A C -1.044 176.524 177.584 -0.027 0.000 1.040 109 A CA -0.469 51.554 52.037 -0.024 0.000 0.697 109 A CB 1.403 20.391 19.000 -0.020 0.000 1.265 109 A HN 0.813 nan 8.150 nan 0.000 0.407 110 I N 1.400 121.944 120.570 -0.042 0.000 2.603 110 I HA 0.850 5.020 4.170 0.000 0.000 0.300 110 I C -0.011 176.070 176.117 -0.061 0.000 1.017 110 I CA -0.566 60.709 61.300 -0.042 0.000 1.098 110 I CB 1.974 39.950 38.000 -0.039 0.000 1.279 110 I HN 0.953 nan 8.210 nan 0.000 0.437 111 A N 3.583 126.373 122.820 -0.052 0.000 2.552 111 A HA 0.600 4.920 4.320 0.000 0.000 0.288 111 A C -0.723 176.831 177.584 -0.050 0.000 1.193 111 A CA -0.165 51.832 52.037 -0.067 0.000 0.713 111 A CB 0.981 19.943 19.000 -0.064 0.000 1.305 111 A HN 0.812 nan 8.150 nan 0.000 0.424 112 D N -1.625 118.738 120.400 -0.062 0.000 3.012 112 D HA -0.184 4.456 4.640 0.000 0.000 0.222 112 D C 0.009 176.298 176.300 -0.017 0.000 1.167 112 D CA 1.748 55.724 54.000 -0.040 0.000 0.854 112 D CB -2.162 38.627 40.800 -0.018 0.000 1.107 112 D HN 1.000 nan 8.370 nan 0.000 0.421 113 I N -3.255 117.292 120.570 -0.039 0.000 2.863 113 I HA 0.501 4.671 4.170 0.000 0.000 0.311 113 I C 0.185 176.278 176.117 -0.040 0.000 1.026 113 I CA -0.860 60.439 61.300 -0.001 0.000 1.077 113 I CB 1.539 39.538 38.000 -0.001 0.000 1.262 113 I HN -0.316 nan 8.210 nan 0.000 0.461 114 D N 2.968 123.389 120.400 0.036 0.000 2.498 114 D HA 0.044 4.684 4.640 0.000 0.000 0.229 114 D C 1.318 177.557 176.300 -0.102 0.000 1.188 114 D CA 0.354 54.355 54.000 0.001 0.000 1.028 114 D CB 0.441 41.300 40.800 0.098 0.000 1.087 114 D HN 0.805 nan 8.370 nan 0.000 0.510 115 T N 0.567 115.018 114.554 -0.173 0.000 2.897 115 T HA -0.220 4.130 4.350 0.000 0.000 0.271 115 T C 1.853 176.430 174.700 -0.205 0.000 1.084 115 T CA 0.790 62.751 62.100 -0.231 0.000 1.123 115 T CB 0.094 68.841 68.868 -0.202 0.000 0.865 115 T HN 0.306 nan 8.240 nan 0.000 0.496 116 R N 1.531 121.941 120.500 -0.151 0.000 2.062 116 R HA 0.017 4.357 4.340 0.000 0.000 0.229 116 R C 2.600 178.825 176.300 -0.126 0.000 1.128 116 R CA 1.478 57.487 56.100 -0.153 0.000 0.960 116 R CB -0.242 29.986 30.300 -0.120 0.000 0.855 116 R HN 0.522 nan 8.270 nan 0.000 0.432 117 K N 0.490 120.866 120.400 -0.040 0.000 2.044 117 K HA -0.216 4.104 4.320 0.000 0.000 0.210 117 K C 2.028 178.658 176.600 0.050 0.000 1.049 117 K CA 1.783 58.093 56.287 0.039 0.000 0.927 117 K CB -0.361 32.234 32.500 0.160 0.000 0.713 117 K HN 0.178 nan 8.250 nan 0.000 0.443 118 L N 1.534 122.755 121.223 -0.003 0.000 1.970 118 L HA -0.188 4.152 4.340 0.000 0.000 0.212 118 L C 2.090 178.887 176.870 -0.123 0.000 1.071 118 L CA 2.439 57.215 54.840 -0.106 0.000 0.751 118 L CB -1.194 40.545 42.059 -0.534 0.000 0.889 118 L HN 0.303 nan 8.230 nan 0.000 0.432 119 T N -0.162 114.242 114.554 -0.249 0.000 2.665 119 T HA -0.254 4.096 4.350 0.000 0.000 0.268 119 T C 1.982 176.449 174.700 -0.388 0.000 1.035 119 T CA 2.016 63.829 62.100 -0.477 0.000 1.151 119 T CB -0.290 68.144 68.868 -0.723 0.000 0.862 119 T HN 0.363 nan 8.240 nan 0.000 0.438 120 R N 0.144 120.486 120.500 -0.263 0.000 2.105 120 R HA -0.054 4.286 4.340 0.000 0.000 0.239 120 R C 2.371 178.607 176.300 -0.107 0.000 1.135 120 R CA 1.022 57.010 56.100 -0.187 0.000 0.967 120 R CB -0.556 29.667 30.300 -0.128 0.000 0.861 120 R HN 0.242 nan 8.270 nan 0.000 0.442 121 L N 1.179 122.374 121.223 -0.046 0.000 1.994 121 L HA -0.137 4.203 4.340 0.000 0.000 0.208 121 L C 1.917 178.797 176.870 0.017 0.000 1.071 121 L CA 1.684 56.532 54.840 0.012 0.000 0.745 121 L CB -0.668 41.439 42.059 0.081 0.000 0.892 121 L HN 0.134 nan 8.230 nan 0.000 0.431 122 L N -0.378 120.862 121.223 0.028 0.000 2.079 122 L HA -0.220 4.120 4.340 0.000 0.000 0.210 122 L C 2.853 179.741 176.870 0.030 0.000 1.081 122 L CA 1.731 56.626 54.840 0.090 0.000 0.752 122 L CB -0.639 41.555 42.059 0.226 0.000 0.896 122 L HN 0.396 nan 8.230 nan 0.000 0.433 123 R N -0.001 120.414 120.500 -0.142 0.000 2.073 123 R HA -0.134 4.206 4.340 0.000 0.000 0.229 123 R C 2.048 178.299 176.300 -0.083 0.000 1.120 123 R CA 1.198 57.038 56.100 -0.433 0.000 0.967 123 R CB 0.005 29.953 30.300 -0.585 0.000 0.862 123 R HN 0.324 nan 8.270 nan 0.000 0.436 124 E N 0.831 121.009 120.200 -0.037 0.000 2.028 124 E HA -0.115 4.235 4.350 0.000 0.000 0.190 124 E C 1.797 178.436 176.600 0.064 0.000 0.984 124 E CA 1.100 57.514 56.400 0.024 0.000 0.800 124 E CB -0.022 29.678 29.700 -0.001 0.000 0.758 124 E HN 0.304 nan 8.360 nan 0.000 0.448 125 K N -0.058 120.378 120.400 0.060 0.000 2.361 125 K HA 0.093 4.413 4.320 0.000 0.000 0.196 125 K C 0.620 177.279 176.600 0.098 0.000 1.039 125 K CA 0.556 56.885 56.287 0.069 0.000 1.001 125 K CB 0.552 33.085 32.500 0.055 0.000 0.795 125 K HN 0.201 nan 8.250 nan 0.000 0.495 126 G N 0.675 109.561 108.800 0.143 0.000 2.712 126 G HA2 -0.155 3.805 3.960 0.000 0.000 0.683 126 G HA3 -0.155 3.805 3.960 0.000 0.000 0.683 126 G C -0.476 174.511 174.900 0.145 0.000 1.320 126 G CA -0.657 44.556 45.100 0.190 0.000 0.847 126 G HN 0.311 nan 8.290 nan 0.000 0.553 127 A N 0.089 122.991 122.820 0.136 0.000 2.609 127 A HA 0.469 4.789 4.320 0.000 0.000 0.232 127 A C 0.699 178.324 177.584 0.069 0.000 1.041 127 A CA 1.668 53.758 52.037 0.088 0.000 0.753 127 A CB 0.134 19.161 19.000 0.045 0.000 0.966 127 A HN 0.970 nan 8.150 nan 0.000 0.510 128 Q N 0.737 120.571 119.800 0.057 0.000 2.379 128 Q HA 0.307 4.647 4.340 0.000 0.000 0.278 128 Q C -1.220 174.797 176.000 0.027 0.000 1.068 128 Q CA -1.028 54.807 55.803 0.054 0.000 0.816 128 Q CB 1.973 30.748 28.738 0.060 0.000 1.387 128 Q HN 0.875 nan 8.270 nan 0.000 0.413 129 N N -0.104 118.618 118.700 0.036 0.000 2.492 129 N HA 0.720 5.460 4.740 0.000 0.000 0.289 129 N C -0.460 175.024 175.510 -0.044 0.000 1.133 129 N CA -0.143 52.884 53.050 -0.039 0.000 0.961 129 N CB 1.817 40.323 38.487 0.032 0.000 1.186 129 N HN 0.753 nan 8.380 nan 0.000 0.493 130 G N -1.331 107.399 108.800 -0.117 0.000 2.721 130 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 130 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 130 G C -1.729 173.121 174.900 -0.083 0.000 1.383 130 G CA -0.424 44.643 45.100 -0.056 0.000 0.788 130 G HN 0.697 nan 8.290 nan 0.000 0.500 131 C N 0.148 119.425 119.300 -0.038 0.000 2.782 131 C HA 0.775 5.235 4.460 0.000 0.000 0.328 131 C C -0.862 174.117 174.990 -0.019 0.000 1.145 131 C CA -0.808 58.190 59.018 -0.034 0.000 1.358 131 C CB -0.018 27.716 27.740 -0.010 0.000 1.841 131 C HN 0.665 nan 8.230 nan 0.000 0.477 132 I N 5.337 125.893 120.570 -0.024 0.000 2.412 132 I HA 0.497 4.667 4.170 0.000 0.000 0.296 132 I C -0.357 175.758 176.117 -0.004 0.000 0.987 132 I CA -0.476 60.815 61.300 -0.016 0.000 1.180 132 I CB 1.543 39.528 38.000 -0.025 0.000 1.340 132 I HN 0.541 nan 8.210 nan 0.000 0.455 133 I N 5.200 125.773 120.570 0.005 0.000 2.411 133 I HA 0.416 4.586 4.170 0.000 0.000 0.284 133 I C -0.102 176.024 176.117 0.016 0.000 1.012 133 I CA -0.319 60.989 61.300 0.012 0.000 1.119 133 I CB 1.750 39.762 38.000 0.019 0.000 1.261 133 I HN 0.653 nan 8.210 nan 0.000 0.448 134 A N 5.301 128.128 122.820 0.012 0.000 2.256 134 A HA 0.903 5.223 4.320 0.000 0.000 0.317 134 A C 0.043 177.636 177.584 0.014 0.000 1.318 134 A CA -0.221 51.824 52.037 0.013 0.000 0.894 134 A CB 0.568 19.572 19.000 0.007 0.000 1.165 134 A HN 0.845 nan 8.150 nan 0.000 0.525 135 G N 0.398 109.208 108.800 0.018 0.000 2.495 135 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 135 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 135 G C -0.037 174.873 174.900 0.016 0.000 1.397 135 G CA -0.175 44.934 45.100 0.015 0.000 0.790 135 G HN 0.337 nan 8.290 nan 0.000 0.486 136 D N -0.494 119.914 120.400 0.013 0.000 2.104 136 D HA -0.091 4.549 4.640 0.000 0.000 0.194 136 D C 0.352 176.659 176.300 0.012 0.000 0.994 136 D CA 1.309 55.316 54.000 0.011 0.000 0.830 136 D CB 0.241 41.046 40.800 0.007 0.000 0.959 136 D HN 0.330 nan 8.370 nan 0.000 0.452 137 N N 0.373 119.082 118.700 0.014 0.000 2.726 137 N HA 0.195 4.935 4.740 0.000 0.000 0.253 137 N C -2.677 172.847 175.510 0.023 0.000 1.530 137 N CA -0.768 52.291 53.050 0.015 0.000 0.772 137 N CB 1.947 40.440 38.487 0.009 0.000 1.220 137 N HN -0.039 nan 8.380 nan 0.000 0.508 138 P HA 0.009 nan 4.420 nan 0.000 0.264 138 P C -0.583 176.745 177.300 0.046 0.000 1.193 138 P CA 0.084 63.207 63.100 0.039 0.000 0.763 138 P CB 0.619 32.348 31.700 0.049 0.000 0.810 139 D N 2.233 122.655 120.400 0.036 0.000 2.365 139 D HA 0.252 4.892 4.640 0.000 0.000 0.237 139 D C 1.128 177.451 176.300 0.038 0.000 1.190 139 D CA -0.245 53.776 54.000 0.034 0.000 0.867 139 D CB 0.908 41.723 40.800 0.025 0.000 1.050 139 D HN 0.283 nan 8.370 nan 0.000 0.491 140 A N 4.205 127.054 122.820 0.048 0.000 1.902 140 A HA -0.039 4.281 4.320 0.000 0.000 0.217 140 A C 2.106 179.707 177.584 0.028 0.000 1.181 140 A CA 1.748 53.812 52.037 0.045 0.000 0.623 140 A CB -0.622 18.418 19.000 0.067 0.000 0.818 140 A HN 0.632 nan 8.150 nan 0.000 0.443 141 A N -0.443 122.393 122.820 0.026 0.000 1.877 141 A HA -0.066 4.254 4.320 0.000 0.000 0.216 141 A C 2.132 179.729 177.584 0.021 0.000 1.186 141 A CA 1.805 53.855 52.037 0.020 0.000 0.620 141 A CB -0.683 18.328 19.000 0.018 0.000 0.822 141 A HN 0.721 nan 8.150 nan 0.000 0.443 142 L N -0.269 120.967 121.223 0.023 0.000 2.083 142 L HA -0.038 4.302 4.340 0.000 0.000 0.209 142 L C 2.609 179.495 176.870 0.025 0.000 1.083 142 L CA 2.099 56.953 54.840 0.024 0.000 0.752 142 L CB -0.819 41.253 42.059 0.023 0.000 0.899 142 L HN 0.349 nan 8.230 nan 0.000 0.433 143 A N -0.749 122.085 122.820 0.023 0.000 1.930 143 A HA -0.177 4.143 4.320 0.000 0.000 0.217 143 A C 2.222 179.820 177.584 0.022 0.000 1.175 143 A CA 1.776 53.825 52.037 0.021 0.000 0.627 143 A CB -0.910 18.099 19.000 0.015 0.000 0.815 143 A HN 0.479 nan 8.150 nan 0.000 0.443 144 L N 0.611 121.846 121.223 0.021 0.000 2.056 144 L HA -0.149 4.191 4.340 0.000 0.000 0.207 144 L C 2.423 179.313 176.870 0.034 0.000 1.078 144 L CA 2.688 57.542 54.840 0.024 0.000 0.749 144 L CB -0.594 41.475 42.059 0.017 0.000 0.901 144 L HN 0.654 nan 8.230 nan 0.000 0.433 145 E N -0.211 120.009 120.200 0.034 0.000 2.110 145 E HA -0.264 4.086 4.350 0.000 0.000 0.193 145 E C 1.844 178.477 176.600 0.055 0.000 0.988 145 E CA 1.400 57.824 56.400 0.040 0.000 0.804 145 E CB -0.236 29.483 29.700 0.032 0.000 0.745 145 E HN 0.589 nan 8.360 nan 0.000 0.458 146 K N 0.465 120.900 120.400 0.057 0.000 2.103 146 K HA -0.009 4.311 4.320 0.000 0.000 0.204 146 K C 2.330 178.999 176.600 0.115 0.000 1.052 146 K CA 0.914 57.249 56.287 0.080 0.000 0.945 146 K CB -0.127 32.412 32.500 0.066 0.000 0.722 146 K HN 0.185 nan 8.250 nan 0.000 0.443 147 A N 2.090 124.958 122.820 0.079 0.000 1.877 147 A HA -0.172 4.148 4.320 0.000 0.000 0.216 147 A C 2.147 179.808 177.584 0.128 0.000 1.186 147 A CA 1.325 53.407 52.037 0.075 0.000 0.620 147 A CB -0.381 18.642 19.000 0.039 0.000 0.822 147 A HN 0.200 nan 8.150 nan 0.000 0.443 148 R N -0.776 119.783 120.500 0.098 0.000 2.090 148 R HA 0.025 4.365 4.340 0.000 0.000 0.228 148 R C 2.404 178.772 176.300 0.112 0.000 1.110 148 R CA 0.947 57.104 56.100 0.096 0.000 0.973 148 R CB -0.418 29.919 30.300 0.061 0.000 0.869 148 R HN 0.501 nan 8.270 nan 0.000 0.440 149 A N 1.264 124.150 122.820 0.110 0.000 2.076 149 A HA -0.159 4.161 4.320 0.000 0.000 0.220 149 A C 0.737 178.397 177.584 0.126 0.000 1.160 149 A CA 0.469 52.564 52.037 0.097 0.000 0.653 149 A CB -0.554 18.497 19.000 0.085 0.000 0.801 149 A HN 0.255 nan 8.150 nan 0.000 0.455 150 F N 1.059 121.023 119.950 0.025 0.000 2.607 150 F HA 0.188 4.715 4.527 0.000 0.000 0.374 150 F C -1.081 174.737 175.800 0.029 0.000 1.104 150 F CA -1.901 56.116 58.000 0.028 0.000 1.296 150 F CB 0.617 39.636 39.000 0.031 0.000 1.085 150 F HN 0.008 nan 8.300 nan 0.000 0.584 151 P HA 0.142 nan 4.420 nan 0.000 0.212 151 P C -0.110 176.931 177.300 -0.432 0.000 1.180 151 P CA 1.570 64.359 63.100 -0.519 0.000 0.906 151 P CB -0.242 31.134 31.700 -0.539 0.000 0.782 152 G N -1.999 106.347 108.800 -0.757 0.000 2.528 152 G HA2 -0.036 3.924 3.960 0.000 0.000 0.681 152 G HA3 -0.036 3.924 3.960 0.000 0.000 0.681 152 G C -0.292 174.606 174.900 -0.004 0.000 1.340 152 G CA -0.697 44.335 45.100 -0.113 0.000 0.855 152 G HN 0.103 nan 8.290 nan 0.000 0.649 153 L N 1.115 122.472 121.223 0.224 0.000 2.291 153 L HA 0.162 4.502 4.340 0.000 0.000 0.214 153 L C 1.760 178.823 176.870 0.322 0.000 1.120 153 L CA 0.906 55.904 54.840 0.265 0.000 0.799 153 L CB -0.442 41.802 42.059 0.309 0.000 0.925 153 L HN 0.696 nan 8.230 nan 0.000 0.446 154 N N -0.071 118.778 118.700 0.248 0.000 2.438 154 N HA 0.182 4.922 4.740 0.000 0.000 0.267 154 N C 1.005 176.606 175.510 0.152 0.000 1.222 154 N CA 0.745 53.974 53.050 0.298 0.000 0.930 154 N CB 0.188 38.778 38.487 0.172 0.000 1.083 154 N HN 0.345 nan 8.380 nan 0.000 0.476 155 G N 3.423 112.287 108.800 0.107 0.000 2.175 155 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 155 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 155 G C 0.112 175.002 174.900 -0.016 0.000 0.982 155 G CA 0.041 45.143 45.100 0.002 0.000 0.641 155 G HN 0.614 nan 8.290 nan 0.000 0.527 156 M N 1.802 121.412 119.600 0.017 0.000 2.146 156 M HA 0.497 4.977 4.480 0.000 0.000 0.357 156 M C -0.583 175.710 176.300 -0.011 0.000 1.261 156 M CA -0.558 54.749 55.300 0.012 0.000 1.106 156 M CB 0.772 33.397 32.600 0.041 0.000 1.612 156 M HN 0.073 nan 8.290 nan 0.000 0.470 157 D N 5.446 125.843 120.400 -0.004 0.000 2.456 157 D HA 0.203 4.843 4.640 0.000 0.000 0.219 157 D C 0.315 176.644 176.300 0.049 0.000 1.126 157 D CA -0.090 53.913 54.000 0.005 0.000 0.890 157 D CB 0.373 41.199 40.800 0.044 0.000 1.025 157 D HN 0.765 nan 8.370 nan 0.000 0.511 158 L N 2.702 123.954 121.223 0.049 0.000 2.477 158 L HA 0.172 4.512 4.340 0.000 0.000 0.220 158 L C 2.283 179.207 176.870 0.090 0.000 1.106 158 L CA 0.294 55.180 54.840 0.078 0.000 0.851 158 L CB -0.067 42.048 42.059 0.093 0.000 0.994 158 L HN 0.401 nan 8.230 nan 0.000 0.462 159 A N 1.566 124.446 122.820 0.099 0.000 2.019 159 A HA -0.199 4.121 4.320 0.000 0.000 0.219 159 A C 2.347 180.054 177.584 0.205 0.000 1.164 159 A CA 1.661 53.800 52.037 0.171 0.000 0.644 159 A CB -0.304 18.823 19.000 0.213 0.000 0.805 159 A HN 0.534 nan 8.150 nan 0.000 0.449 160 K N -0.544 119.959 120.400 0.172 0.000 2.167 160 K HA -0.036 4.284 4.320 0.000 0.000 0.203 160 K C 1.176 177.816 176.600 0.066 0.000 1.052 160 K CA 1.196 57.541 56.287 0.097 0.000 0.956 160 K CB -0.170 32.352 32.500 0.037 0.000 0.735 160 K HN 0.366 nan 8.250 nan 0.000 0.451 161 E N 1.436 121.685 120.200 0.081 0.000 2.208 161 E HA -0.097 4.253 4.350 0.000 0.000 0.193 161 E C 2.187 178.846 176.600 0.097 0.000 0.988 161 E CA 1.535 57.984 56.400 0.081 0.000 0.828 161 E CB 0.211 29.965 29.700 0.089 0.000 0.763 161 E HN 0.444 nan 8.360 nan 0.000 0.478 162 V N -1.693 118.282 119.914 0.101 0.000 3.431 162 V HA 0.131 4.251 4.120 0.000 0.000 0.253 162 V C 1.361 177.514 176.094 0.098 0.000 1.184 162 V CA 0.163 62.526 62.300 0.106 0.000 1.104 162 V CB 0.221 32.067 31.823 0.039 0.000 0.799 162 V HN -0.042 nan 8.190 nan 0.000 0.462 163 T N 1.639 116.247 114.554 0.091 0.000 2.791 163 T HA 0.145 4.495 4.350 0.000 0.000 0.323 163 T C 0.444 175.191 174.700 0.079 0.000 1.082 163 T CA 1.117 63.263 62.100 0.076 0.000 1.084 163 T CB 0.591 69.499 68.868 0.067 0.000 0.992 163 T HN 0.724 nan 8.240 nan 0.000 0.547 164 T N 1.709 116.317 114.554 0.089 0.000 2.918 164 T HA 0.466 4.816 4.350 0.000 0.000 0.302 164 T C 1.293 176.039 174.700 0.076 0.000 1.045 164 T CA -0.087 62.087 62.100 0.125 0.000 1.114 164 T CB 0.288 69.315 68.868 0.265 0.000 0.965 164 T HN 0.714 nan 8.240 nan 0.000 0.540 165 A N 4.259 127.123 122.820 0.073 0.000 1.841 165 A HA 0.134 4.454 4.320 0.000 0.000 0.214 165 A C 0.728 178.340 177.584 0.047 0.000 1.195 165 A CA 1.067 53.131 52.037 0.046 0.000 0.611 165 A CB -0.330 18.694 19.000 0.040 0.000 0.835 165 A HN 0.900 nan 8.150 nan 0.000 0.443 166 E N -1.431 118.817 120.200 0.080 0.000 2.320 166 E HA 0.662 5.012 4.350 0.000 0.000 0.264 166 E C -0.587 176.098 176.600 0.141 0.000 0.923 166 E CA -0.662 55.788 56.400 0.082 0.000 0.796 166 E CB 1.519 31.262 29.700 0.071 0.000 1.262 166 E HN 0.341 nan 8.360 nan 0.000 0.428 167 A N 1.165 124.036 122.820 0.084 0.000 2.371 167 A HA 0.500 4.820 4.320 0.000 0.000 0.257 167 A C -1.023 176.663 177.584 0.171 0.000 1.089 167 A CA -0.149 51.920 52.037 0.053 0.000 0.794 167 A CB -0.246 18.744 19.000 -0.017 0.000 1.029 167 A HN 0.609 nan 8.150 nan 0.000 0.488 168 Y N -0.322 120.009 120.300 0.052 0.000 2.698 168 Y HA 0.799 5.349 4.550 0.000 0.000 0.332 168 Y C 0.072 176.045 175.900 0.122 0.000 1.119 168 Y CA -1.083 57.068 58.100 0.084 0.000 1.109 168 Y CB 0.782 39.306 38.460 0.106 0.000 1.308 168 Y HN 0.579 nan 8.280 nan 0.000 0.499 169 S N 0.857 116.748 115.700 0.319 0.000 2.578 169 S HA 0.530 5.000 4.470 0.000 0.000 0.301 169 S C -1.893 172.938 174.600 0.384 0.000 1.091 169 S CA -0.486 57.860 58.200 0.243 0.000 1.032 169 S CB 0.864 64.159 63.200 0.158 0.000 1.064 169 S HN 0.787 nan 8.310 nan 0.000 0.508 170 W N 4.495 125.870 121.300 0.125 0.000 2.631 170 W HA 0.338 4.998 4.660 0.000 0.000 0.321 170 W C -0.427 176.141 176.519 0.081 0.000 1.004 170 W CA -0.568 56.855 57.345 0.130 0.000 1.291 170 W CB 1.403 30.935 29.460 0.120 0.000 1.300 170 W HN 0.851 nan 8.180 nan 0.000 0.422 171 T N 0.590 115.019 114.554 -0.209 0.000 3.288 171 T HA 0.162 4.512 4.350 0.000 0.000 0.293 171 T C -0.114 174.495 174.700 -0.152 0.000 1.008 171 T CA -0.135 61.927 62.100 -0.063 0.000 0.929 171 T CB 0.409 69.257 68.868 -0.034 0.000 1.152 171 T HN 0.456 nan 8.240 nan 0.000 0.517 172 Q N 1.079 120.643 119.800 -0.394 0.000 2.278 172 Q HA 0.592 4.932 4.340 0.000 0.000 0.257 172 Q C 0.653 176.746 176.000 0.154 0.000 0.928 172 Q CA -0.589 55.104 55.803 -0.183 0.000 0.932 172 Q CB 0.991 29.512 28.738 -0.362 0.000 1.221 172 Q HN 0.575 nan 8.270 nan 0.000 0.434 173 G N 2.006 110.862 108.800 0.093 0.000 2.570 173 G HA2 0.156 4.116 3.960 0.000 0.000 0.276 173 G HA3 0.156 4.116 3.960 0.000 0.000 0.276 173 G C -0.473 174.512 174.900 0.141 0.000 1.346 173 G CA -0.519 44.648 45.100 0.111 0.000 1.034 173 G HN 0.616 nan 8.290 nan 0.000 0.512 174 S N -1.032 114.734 115.700 0.109 0.000 2.601 174 S HA 0.258 4.728 4.470 0.000 0.000 0.271 174 S C -0.417 174.299 174.600 0.192 0.000 1.305 174 S CA -0.475 57.813 58.200 0.148 0.000 1.022 174 S CB 0.889 64.149 63.200 0.100 0.000 0.940 174 S HN 0.500 nan 8.310 nan 0.000 0.525 175 W N 2.919 124.245 121.300 0.043 0.000 2.137 175 W HA 0.382 5.042 4.660 0.000 0.000 0.344 175 W C 0.215 176.760 176.519 0.044 0.000 1.286 175 W CA -0.061 57.309 57.345 0.042 0.000 1.240 175 W CB 0.385 29.870 29.460 0.043 0.000 1.141 175 W HN 0.620 nan 8.180 nan 0.000 0.579 176 T N 3.684 117.713 114.554 -0.875 0.000 2.900 176 T HA 0.248 4.598 4.350 0.000 0.000 0.295 176 T C 0.079 173.641 174.700 -1.898 0.000 1.044 176 T CA -0.830 60.651 62.100 -1.031 0.000 0.995 176 T CB 1.607 70.194 68.868 -0.468 0.000 1.072 176 T HN 0.665 nan 8.240 nan 0.000 0.473 177 L N 2.439 122.809 121.223 -1.423 0.000 2.012 177 L HA -0.005 4.335 4.340 0.000 0.000 0.210 177 L C 2.702 179.342 176.870 -0.382 0.000 1.073 177 L CA 2.975 57.344 54.840 -0.786 0.000 0.748 177 L CB -1.089 40.891 42.059 -0.131 0.000 0.891 177 L HN 1.049 nan 8.230 nan 0.000 0.431 178 T N -4.351 110.015 114.554 -0.313 0.000 2.985 178 T HA 0.052 4.402 4.350 0.000 0.000 0.266 178 T C 1.720 176.316 174.700 -0.174 0.000 1.076 178 T CA 0.721 62.716 62.100 -0.175 0.000 1.135 178 T CB -0.758 68.038 68.868 -0.120 0.000 0.890 178 T HN 0.392 nan 8.240 nan 0.000 0.480 179 G N 0.288 108.929 108.800 -0.266 0.000 2.762 179 G HA2 0.500 4.460 3.960 0.000 0.000 0.209 179 G HA3 0.500 4.460 3.960 0.000 0.000 0.209 179 G C 0.976 175.760 174.900 -0.194 0.000 1.134 179 G CA 0.207 45.188 45.100 -0.199 0.000 0.781 179 G HN 0.986 nan 8.290 nan 0.000 0.528 180 G N -0.019 108.558 108.800 -0.371 0.000 2.539 180 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 180 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 180 G C -0.107 174.753 174.900 -0.067 0.000 1.233 180 G CA -0.197 44.778 45.100 -0.208 0.000 0.936 180 G HN 0.591 nan 8.290 nan 0.000 0.571 181 L N 3.021 124.340 121.223 0.160 0.000 2.380 181 L HA 0.416 4.756 4.340 0.000 0.000 0.273 181 L C -1.208 175.692 176.870 0.050 0.000 1.138 181 L CA -1.446 53.486 54.840 0.154 0.000 0.832 181 L CB 1.018 43.188 42.059 0.185 0.000 1.124 181 L HN 0.534 nan 8.230 nan 0.000 0.454 182 P HA 0.142 nan 4.420 nan 0.000 0.279 182 P C -1.227 176.060 177.300 -0.021 0.000 1.252 182 P CA -0.727 62.370 63.100 -0.005 0.000 0.811 182 P CB 0.690 32.387 31.700 -0.006 0.000 1.035 183 Q N 0.397 120.176 119.800 -0.034 0.000 2.289 183 Q HA 0.389 4.729 4.340 0.000 0.000 0.273 183 Q C 0.182 176.139 176.000 -0.071 0.000 1.029 183 Q CA -0.309 55.463 55.803 -0.052 0.000 0.896 183 Q CB 0.410 29.122 28.738 -0.044 0.000 1.182 183 Q HN 0.553 nan 8.270 nan 0.000 0.385 184 A N 4.015 126.768 122.820 -0.111 0.000 2.565 184 A HA 0.005 4.325 4.320 0.000 0.000 0.237 184 A C -0.264 177.263 177.584 -0.095 0.000 1.053 184 A CA 0.265 52.214 52.037 -0.146 0.000 0.755 184 A CB 0.214 19.072 19.000 -0.236 0.000 0.980 184 A HN 0.675 nan 8.150 nan 0.000 0.506 185 K N 1.282 121.633 120.400 -0.081 0.000 2.107 185 K HA 0.328 4.648 4.320 0.000 0.000 0.251 185 K C -0.358 176.212 176.600 -0.050 0.000 1.012 185 K CA -0.513 55.742 56.287 -0.055 0.000 0.920 185 K CB 0.611 33.087 32.500 -0.040 0.000 1.033 185 K HN 0.565 nan 8.250 nan 0.000 0.478 186 K N 1.884 122.259 120.400 -0.042 0.000 2.322 186 K HA 0.003 4.323 4.320 0.000 0.000 0.283 186 K C 0.593 177.173 176.600 -0.032 0.000 1.042 186 K CA 0.190 56.455 56.287 -0.036 0.000 0.958 186 K CB 0.615 33.094 32.500 -0.035 0.000 0.984 186 K HN 0.494 nan 8.250 nan 0.000 0.473 187 E N 1.528 121.712 120.200 -0.026 0.000 2.187 187 E HA -0.280 4.070 4.350 0.000 0.000 0.199 187 E C 0.318 176.897 176.600 -0.036 0.000 1.004 187 E CA 1.953 58.339 56.400 -0.022 0.000 0.813 187 E CB -0.072 29.613 29.700 -0.026 0.000 0.736 187 E HN 0.686 nan 8.360 nan 0.000 0.468 188 D N -0.173 120.203 120.400 -0.040 0.000 2.336 188 D HA -0.043 4.597 4.640 0.000 0.000 0.229 188 D C 1.193 177.460 176.300 -0.056 0.000 1.061 188 D CA 0.283 54.255 54.000 -0.046 0.000 0.875 188 D CB 0.122 40.898 40.800 -0.039 0.000 0.904 188 D HN 0.185 nan 8.370 nan 0.000 0.525 189 E N -0.131 120.035 120.200 -0.056 0.000 2.216 189 E HA 0.155 4.505 4.350 0.000 0.000 0.192 189 E C 0.179 176.725 176.600 -0.091 0.000 0.973 189 E CA 0.116 56.478 56.400 -0.063 0.000 0.851 189 E CB 0.433 30.102 29.700 -0.050 0.000 0.804 189 E HN 0.330 nan 8.360 nan 0.000 0.477 190 L N 2.160 123.330 121.223 -0.089 0.000 2.275 190 L HA 0.232 4.572 4.340 0.000 0.000 0.288 190 L C -1.787 174.975 176.870 -0.179 0.000 1.046 190 L CA -1.551 53.212 54.840 -0.129 0.000 0.805 190 L CB 1.164 43.194 42.059 -0.048 0.000 1.193 190 L HN -0.100 nan 8.230 nan 0.000 0.426 191 P HA 0.067 nan 4.420 nan 0.000 0.234 191 P C -0.309 176.821 177.300 -0.283 0.000 1.175 191 P CA 0.747 63.592 63.100 -0.425 0.000 0.801 191 P CB 0.304 31.537 31.700 -0.777 0.000 0.891 192 F N -0.692 119.279 119.950 0.036 0.000 2.507 192 F HA 0.481 5.008 4.527 0.000 0.000 0.327 192 F C 0.678 176.554 175.800 0.127 0.000 1.068 192 F CA -1.624 56.408 58.000 0.053 0.000 0.965 192 F CB 0.549 39.546 39.000 -0.006 0.000 1.192 192 F HN -0.137 nan 8.300 nan 0.000 0.476 193 H N 1.336 120.537 119.070 0.217 0.000 2.658 193 H HA 0.702 5.258 4.556 0.000 0.000 0.337 193 H C -1.887 173.515 175.328 0.123 0.000 1.009 193 H CA -0.587 55.542 56.048 0.135 0.000 1.231 193 H CB 1.729 31.549 29.762 0.097 0.000 1.508 193 H HN 0.502 nan 8.280 nan 0.000 0.517 194 V N 5.323 125.120 119.914 -0.196 0.000 2.715 194 V HA 0.267 4.387 4.120 0.000 0.000 0.310 194 V C -0.194 175.721 176.094 -0.300 0.000 1.054 194 V CA -0.884 61.323 62.300 -0.155 0.000 0.928 194 V CB 2.048 33.922 31.823 0.085 0.000 1.007 194 V HN 0.502 nan 8.190 nan 0.000 0.437 195 V N 3.073 122.879 119.914 -0.179 0.000 2.357 195 V HA 0.750 4.870 4.120 0.000 0.000 0.284 195 V C 0.251 176.346 176.094 0.002 0.000 1.018 195 V CA -0.290 61.918 62.300 -0.153 0.000 0.841 195 V CB 1.409 33.141 31.823 -0.152 0.000 0.991 195 V HN 1.020 nan 8.190 nan 0.000 0.437 196 A N 5.147 127.952 122.820 -0.025 0.000 2.304 196 A HA 0.731 5.051 4.320 0.000 0.000 0.314 196 A C -1.027 176.483 177.584 -0.123 0.000 1.187 196 A CA -0.473 51.604 52.037 0.067 0.000 0.810 196 A CB 0.443 19.539 19.000 0.160 0.000 1.183 196 A HN 0.673 nan 8.150 nan 0.000 0.487 197 Y N 1.590 121.690 120.300 -0.333 0.000 2.442 197 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 197 Y C 0.674 176.038 175.900 -0.894 0.000 1.129 197 Y CA 0.653 58.360 58.100 -0.655 0.000 1.365 197 Y CB 0.811 38.717 38.460 -0.924 0.000 1.233 197 Y HN 0.714 nan 8.280 nan 0.000 0.529 198 D N 3.525 123.550 120.400 -0.624 0.000 2.396 198 D HA 0.126 4.766 4.640 0.000 0.000 0.225 198 D C -0.827 175.245 176.300 -0.381 0.000 1.121 198 D CA -0.265 53.494 54.000 -0.402 0.000 0.853 198 D CB -0.077 40.620 40.800 -0.173 0.000 1.043 198 D HN 0.294 nan 8.370 nan 0.000 0.500 199 F N 1.760 121.742 119.950 0.053 0.000 2.647 199 F HA 0.410 4.937 4.527 0.000 0.000 0.300 199 F C 1.550 177.351 175.800 0.002 0.000 1.106 199 F CA -0.400 57.625 58.000 0.042 0.000 1.313 199 F CB 0.549 39.547 39.000 -0.004 0.000 1.007 199 F HN 0.573 nan 8.300 nan 0.000 0.536 200 G N 0.773 109.634 108.800 0.101 0.000 2.629 200 G HA2 0.157 4.117 3.960 0.000 0.000 0.154 200 G HA3 0.157 4.117 3.960 0.000 0.000 0.154 200 G C -0.039 174.863 174.900 0.003 0.000 1.077 200 G CA -0.570 44.536 45.100 0.010 0.000 0.831 200 G HN 0.558 nan 8.290 nan 0.000 0.495 201 A N 0.446 123.276 122.820 0.016 0.000 2.407 201 A HA 0.647 4.967 4.320 0.000 0.000 0.248 201 A C 0.776 178.360 177.584 0.001 0.000 1.082 201 A CA 0.185 52.237 52.037 0.025 0.000 0.785 201 A CB 0.452 19.465 19.000 0.020 0.000 1.020 201 A HN 0.507 nan 8.150 nan 0.000 0.489 202 K N 1.521 121.928 120.400 0.013 0.000 2.249 202 K HA 0.196 4.516 4.320 0.000 0.000 0.280 202 K C 0.801 177.360 176.600 -0.069 0.000 1.033 202 K CA -0.436 55.849 56.287 -0.004 0.000 0.946 202 K CB 1.173 33.681 32.500 0.014 0.000 1.005 202 K HN 0.692 nan 8.250 nan 0.000 0.469 203 R N 1.412 121.871 120.500 -0.069 0.000 2.117 203 R HA -0.221 4.119 4.340 0.000 0.000 0.243 203 R C 1.765 177.988 176.300 -0.128 0.000 1.143 203 R CA 1.614 57.620 56.100 -0.156 0.000 0.968 203 R CB -0.333 29.988 30.300 0.035 0.000 0.863 203 R HN 0.583 nan 8.270 nan 0.000 0.444 204 N N 0.999 119.678 118.700 -0.035 0.000 2.149 204 N HA -0.134 4.606 4.740 0.000 0.000 0.188 204 N C 1.595 177.072 175.510 -0.055 0.000 1.019 204 N CA 1.194 54.235 53.050 -0.014 0.000 0.857 204 N CB -0.080 38.413 38.487 0.010 0.000 0.997 204 N HN 0.169 nan 8.380 nan 0.000 0.426 205 I N 0.206 120.754 120.570 -0.037 0.000 2.163 205 I HA -0.296 3.874 4.170 0.000 0.000 0.243 205 I C 1.871 177.846 176.117 -0.237 0.000 1.085 205 I CA 0.907 62.188 61.300 -0.031 0.000 1.347 205 I CB -0.308 37.703 38.000 0.018 0.000 1.044 205 I HN 0.194 nan 8.210 nan 0.000 0.408 206 L N 0.032 121.055 121.223 -0.334 0.000 2.046 206 L HA -0.190 4.150 4.340 0.000 0.000 0.208 206 L C 2.718 179.465 176.870 -0.204 0.000 1.077 206 L CA 1.468 56.021 54.840 -0.479 0.000 0.747 206 L CB -0.818 40.494 42.059 -1.245 0.000 0.896 206 L HN 0.183 nan 8.230 nan 0.000 0.432 207 R N 0.004 120.472 120.500 -0.054 0.000 2.096 207 R HA -0.096 4.244 4.340 0.000 0.000 0.235 207 R C 2.344 178.625 176.300 -0.032 0.000 1.127 207 R CA 1.400 57.581 56.100 0.134 0.000 0.968 207 R CB -0.294 30.116 30.300 0.183 0.000 0.861 207 R HN 0.352 nan 8.270 nan 0.000 0.440 208 M N 0.156 119.624 119.600 -0.221 0.000 2.254 208 M HA -0.086 4.394 4.480 0.000 0.000 0.265 208 M C 2.027 178.072 176.300 -0.425 0.000 1.066 208 M CA 1.383 56.433 55.300 -0.416 0.000 1.123 208 M CB -0.229 31.919 32.600 -0.752 0.000 1.388 208 M HN 0.096 nan 8.290 nan 0.000 0.425 209 L N -0.383 120.621 121.223 -0.366 0.000 2.017 209 L HA -0.174 4.166 4.340 0.000 0.000 0.208 209 L C 2.469 179.328 176.870 -0.019 0.000 1.073 209 L CA 0.929 55.675 54.840 -0.156 0.000 0.745 209 L CB -0.753 41.258 42.059 -0.079 0.000 0.894 209 L HN 0.099 nan 8.230 nan 0.000 0.432 210 V N -0.435 119.497 119.914 0.031 0.000 2.490 210 V HA -0.274 3.846 4.120 0.000 0.000 0.250 210 V C 2.068 178.183 176.094 0.034 0.000 1.061 210 V CA 1.653 64.004 62.300 0.085 0.000 1.064 210 V CB -0.598 31.325 31.823 0.166 0.000 0.670 210 V HN 0.433 nan 8.190 nan 0.000 0.461 211 D N 0.391 120.787 120.400 -0.008 0.000 2.149 211 D HA -0.164 4.476 4.640 0.000 0.000 0.198 211 D C 2.263 178.559 176.300 -0.007 0.000 0.990 211 D CA 1.226 55.215 54.000 -0.019 0.000 0.839 211 D CB -0.207 40.557 40.800 -0.060 0.000 0.948 211 D HN 0.368 nan 8.370 nan 0.000 0.460 212 R N -0.844 119.655 120.500 -0.001 0.000 2.320 212 R HA 0.254 4.594 4.340 0.000 0.000 0.211 212 R C 1.164 177.539 176.300 0.124 0.000 0.931 212 R CA 0.570 56.709 56.100 0.064 0.000 1.071 212 R CB 0.432 30.782 30.300 0.083 0.000 1.025 212 R HN 0.179 nan 8.270 nan 0.000 0.495 213 G N -0.532 108.300 108.800 0.053 0.000 2.148 213 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 213 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 213 G C -0.035 174.853 174.900 -0.019 0.000 0.993 213 G CA -0.445 44.621 45.100 -0.057 0.000 0.661 213 G HN 0.303 nan 8.290 nan 0.000 0.518 214 C N 1.826 121.211 119.300 0.140 0.000 2.341 214 C HA 0.778 5.238 4.460 0.000 0.000 0.338 214 C C 0.913 175.990 174.990 0.146 0.000 1.257 214 C CA -0.973 58.162 59.018 0.196 0.000 1.883 214 C CB 0.780 28.639 27.740 0.199 0.000 2.334 214 C HN 0.696 nan 8.230 nan 0.000 0.524 215 R N 3.632 124.229 120.500 0.162 0.000 2.428 215 R HA 0.782 5.122 4.340 0.000 0.000 0.294 215 R C -1.405 175.046 176.300 0.250 0.000 1.000 215 R CA -0.348 55.858 56.100 0.178 0.000 0.960 215 R CB 0.586 30.965 30.300 0.131 0.000 1.076 215 R HN 0.726 nan 8.270 nan 0.000 0.475 216 L N 1.691 123.064 121.223 0.251 0.000 2.319 216 L HA 0.485 4.825 4.340 0.000 0.000 0.267 216 L C -0.242 176.740 176.870 0.188 0.000 1.011 216 L CA -1.117 53.838 54.840 0.192 0.000 0.818 216 L CB 2.378 44.537 42.059 0.167 0.000 1.316 216 L HN 0.716 nan 8.230 nan 0.000 0.432 217 T N 2.579 117.164 114.554 0.051 0.000 2.991 217 T HA 0.424 4.774 4.350 0.000 0.000 0.347 217 T C -0.321 174.277 174.700 -0.169 0.000 1.122 217 T CA -0.389 61.723 62.100 0.020 0.000 1.062 217 T CB 0.285 69.243 68.868 0.148 0.000 1.043 217 T HN 0.115 nan 8.240 nan 0.000 0.491 218 I N 4.628 124.974 120.570 -0.373 0.000 2.452 218 I HA 0.281 4.451 4.170 0.000 0.000 0.287 218 I C 0.563 176.409 176.117 -0.452 0.000 1.079 218 I CA -1.100 59.867 61.300 -0.555 0.000 1.387 218 I CB 0.143 37.493 38.000 -1.083 0.000 1.404 218 I HN 0.329 nan 8.210 nan 0.000 0.522 219 V N 5.656 125.325 119.914 -0.408 0.000 2.581 219 V HA 0.732 4.852 4.120 0.000 0.000 0.303 219 V C -2.628 173.232 176.094 -0.391 0.000 1.041 219 V CA -2.547 59.518 62.300 -0.393 0.000 0.907 219 V CB 1.548 33.075 31.823 -0.493 0.000 0.994 219 V HN 0.497 nan 8.190 nan 0.000 0.442 220 P HA 0.147 nan 4.420 nan 0.000 0.265 220 P C 0.871 178.070 177.300 -0.169 0.000 1.187 220 P CA 0.787 63.797 63.100 -0.150 0.000 0.766 220 P CB 0.836 32.490 31.700 -0.078 0.000 0.820 221 A N 3.576 126.379 122.820 -0.028 0.000 1.927 221 A HA -0.280 4.040 4.320 0.000 0.000 0.220 221 A C 1.701 179.560 177.584 0.459 0.000 1.185 221 A CA 1.883 54.102 52.037 0.304 0.000 0.639 221 A CB -1.168 18.142 19.000 0.516 0.000 0.820 221 A HN 0.624 nan 8.150 nan 0.000 0.451 222 Q N -0.002 119.792 119.800 -0.011 0.000 2.444 222 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 222 Q C 0.439 176.506 176.000 0.112 0.000 0.948 222 Q CA 0.361 56.087 55.803 -0.127 0.000 0.946 222 Q CB -0.263 28.165 28.738 -0.517 0.000 1.027 222 Q HN 0.550 nan 8.270 nan 0.000 0.513 223 T N 0.902 115.521 114.554 0.109 0.000 2.788 223 T HA 0.112 4.462 4.350 0.000 0.000 0.333 223 T C 0.412 175.269 174.700 0.262 0.000 1.090 223 T CA 0.186 62.334 62.100 0.079 0.000 1.094 223 T CB 0.546 69.332 68.868 -0.136 0.000 0.999 223 T HN 0.379 nan 8.240 nan 0.000 0.549 224 S N 0.415 116.230 115.700 0.191 0.000 2.549 224 S HA 0.618 5.088 4.470 0.000 0.000 0.297 224 S C 1.394 176.135 174.600 0.235 0.000 1.115 224 S CA -0.517 57.792 58.200 0.181 0.000 1.059 224 S CB 1.595 64.852 63.200 0.096 0.000 1.046 224 S HN 0.772 nan 8.310 nan 0.000 0.506 225 A N 1.737 124.600 122.820 0.071 0.000 1.978 225 A HA -0.093 4.227 4.320 0.000 0.000 0.220 225 A C 1.902 179.625 177.584 0.232 0.000 1.170 225 A CA 1.894 53.927 52.037 -0.006 0.000 0.636 225 A CB -1.012 17.598 19.000 -0.651 0.000 0.810 225 A HN 0.909 nan 8.150 nan 0.000 0.448 226 E N 0.194 120.462 120.200 0.114 0.000 2.028 226 E HA -0.136 4.214 4.350 0.000 0.000 0.191 226 E C 1.612 178.290 176.600 0.131 0.000 0.988 226 E CA 1.428 57.892 56.400 0.107 0.000 0.799 226 E CB -0.216 29.520 29.700 0.061 0.000 0.755 226 E HN 0.523 nan 8.360 nan 0.000 0.447 227 D N -0.419 120.057 120.400 0.127 0.000 2.178 227 D HA -0.099 4.541 4.640 0.000 0.000 0.201 227 D C 1.875 178.256 176.300 0.135 0.000 0.980 227 D CA 0.587 54.652 54.000 0.109 0.000 0.842 227 D CB -0.059 40.790 40.800 0.082 0.000 0.948 227 D HN 0.010 nan 8.370 nan 0.000 0.472 228 V N 0.512 120.554 119.914 0.213 0.000 2.346 228 V HA -0.121 3.999 4.120 0.000 0.000 0.244 228 V C 2.482 178.704 176.094 0.214 0.000 1.037 228 V CA 0.861 63.302 62.300 0.235 0.000 1.029 228 V CB -0.274 31.816 31.823 0.445 0.000 0.663 228 V HN 0.182 nan 8.190 nan 0.000 0.454 229 L N -0.468 120.929 121.223 0.290 0.000 2.265 229 L HA -0.178 4.162 4.340 0.000 0.000 0.215 229 L C 2.403 179.369 176.870 0.160 0.000 1.117 229 L CA 1.343 56.322 54.840 0.230 0.000 0.782 229 L CB -0.436 41.778 42.059 0.257 0.000 0.914 229 L HN 0.287 nan 8.230 nan 0.000 0.441 230 K N -0.406 120.079 120.400 0.142 0.000 2.217 230 K HA -0.068 4.252 4.320 0.000 0.000 0.202 230 K C 2.045 178.710 176.600 0.109 0.000 1.051 230 K CA 1.030 57.382 56.287 0.109 0.000 0.952 230 K CB 0.018 32.573 32.500 0.091 0.000 0.736 230 K HN 0.262 nan 8.250 nan 0.000 0.453 231 M N 0.059 119.737 119.600 0.130 0.000 2.374 231 M HA -0.060 4.420 4.480 0.000 0.000 0.264 231 M C -0.048 176.359 176.300 0.178 0.000 1.067 231 M CA 0.586 55.981 55.300 0.159 0.000 1.103 231 M CB -0.117 32.609 32.600 0.210 0.000 1.402 231 M HN 0.085 nan 8.290 nan 0.000 0.444 232 N N -0.522 118.272 118.700 0.157 0.000 2.756 232 N HA -0.077 4.663 4.740 0.000 0.000 0.248 232 N C -2.595 173.037 175.510 0.202 0.000 1.062 232 N CA 0.251 53.398 53.050 0.163 0.000 0.696 232 N CB -1.250 37.316 38.487 0.131 0.000 0.946 232 N HN 0.228 nan 8.380 nan 0.000 0.548 233 P HA 0.058 nan 4.420 nan 0.000 0.266 233 P C 0.473 177.875 177.300 0.170 0.000 1.193 233 P CA 0.116 63.284 63.100 0.113 0.000 0.770 233 P CB 0.656 32.328 31.700 -0.046 0.000 0.836 234 D N -0.030 120.462 120.400 0.153 0.000 2.305 234 D HA 0.126 4.766 4.640 0.000 0.000 0.206 234 D C 0.949 177.279 176.300 0.050 0.000 0.974 234 D CA 1.002 55.119 54.000 0.195 0.000 0.871 234 D CB 0.407 41.296 40.800 0.149 0.000 0.947 234 D HN 0.594 nan 8.370 nan 0.000 0.516 235 G N 0.007 108.790 108.800 -0.028 0.000 2.616 235 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 235 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 235 G C -1.640 173.305 174.900 0.076 0.000 1.489 235 G CA -0.719 44.370 45.100 -0.018 0.000 0.836 235 G HN -0.017 nan 8.290 nan 0.000 0.527 236 I N 0.754 121.397 120.570 0.121 0.000 2.433 236 I HA 0.519 4.689 4.170 0.000 0.000 0.292 236 I C -0.977 175.248 176.117 0.180 0.000 1.001 236 I CA -0.802 60.514 61.300 0.026 0.000 1.119 236 I CB 1.991 39.780 38.000 -0.351 0.000 1.289 236 I HN 0.452 nan 8.210 nan 0.000 0.438 237 F N 7.086 127.051 119.950 0.025 0.000 2.469 237 F HA 0.592 5.120 4.527 0.000 0.000 0.332 237 F C -0.971 174.778 175.800 -0.085 0.000 1.103 237 F CA -0.707 57.229 58.000 -0.106 0.000 0.979 237 F CB 1.149 40.126 39.000 -0.038 0.000 1.137 237 F HN 0.164 nan 8.300 nan 0.000 0.463 238 L N 6.601 127.066 121.223 -1.265 0.000 2.321 238 L HA 0.326 4.666 4.340 0.000 0.000 0.272 238 L C 0.496 176.805 176.870 -0.935 0.000 1.050 238 L CA -0.705 53.716 54.840 -0.699 0.000 0.893 238 L CB 0.396 42.180 42.059 -0.458 0.000 1.272 238 L HN 0.755 nan 8.230 nan 0.000 0.435 239 S N 2.421 117.830 115.700 -0.486 0.000 2.614 239 S HA 0.069 4.539 4.470 0.000 0.000 0.251 239 S C 0.361 174.992 174.600 0.052 0.000 1.388 239 S CA -0.390 57.763 58.200 -0.078 0.000 0.973 239 S CB 0.514 63.753 63.200 0.066 0.000 0.926 239 S HN 0.741 nan 8.310 nan 0.000 0.580 240 N N 0.372 119.121 118.700 0.082 0.000 2.448 240 N HA 0.651 5.391 4.740 0.000 0.000 0.274 240 N C 0.027 175.590 175.510 0.089 0.000 1.239 240 N CA -0.193 52.892 53.050 0.059 0.000 0.982 240 N CB 0.813 39.386 38.487 0.143 0.000 1.199 240 N HN 1.106 nan 8.380 nan 0.000 0.576 241 G N -1.052 107.773 108.800 0.041 0.000 2.361 241 G HA2 0.319 4.279 3.960 0.000 0.000 0.299 241 G HA3 0.319 4.279 3.960 0.000 0.000 0.299 241 G C -3.342 171.559 174.900 0.002 0.000 1.544 241 G CA -0.872 44.251 45.100 0.037 0.000 0.860 241 G HN 0.489 nan 8.290 nan 0.000 0.610 242 P HA 0.478 nan 4.420 nan 0.000 0.273 242 P C 1.087 178.411 177.300 0.040 0.000 1.250 242 P CA 1.333 64.451 63.100 0.030 0.000 0.793 242 P CB 0.582 32.310 31.700 0.047 0.000 1.011 243 G N 0.157 109.020 108.800 0.104 0.000 2.740 243 G HA2 -0.209 3.751 3.960 0.000 0.000 0.250 243 G HA3 -0.209 3.751 3.960 0.000 0.000 0.250 243 G C -0.582 174.223 174.900 -0.158 0.000 1.358 243 G CA -0.204 44.957 45.100 0.101 0.000 0.897 243 G HN 0.717 nan 8.290 nan 0.000 0.567 244 D N 0.712 120.840 120.400 -0.453 0.000 2.424 244 D HA 0.328 4.968 4.640 0.000 0.000 0.244 244 D C -0.483 175.427 176.300 -0.650 0.000 1.134 244 D CA -1.219 52.086 54.000 -1.158 0.000 0.881 244 D CB 1.347 41.691 40.800 -0.760 0.000 1.191 244 D HN 0.063 nan 8.370 nan 0.000 0.445 245 P HA 0.059 nan 4.420 nan 0.000 0.226 245 P C 0.882 177.928 177.300 -0.424 0.000 1.161 245 P CA 0.413 63.221 63.100 -0.488 0.000 0.804 245 P CB 0.230 31.662 31.700 -0.447 0.000 0.829 246 A N 2.412 124.992 122.820 -0.400 0.000 1.849 246 A HA -0.117 4.203 4.320 0.000 0.000 0.217 246 A C -0.258 177.174 177.584 -0.254 0.000 1.202 246 A CA 2.242 54.105 52.037 -0.291 0.000 0.629 246 A CB -2.460 16.405 19.000 -0.226 0.000 0.834 246 A HN 0.209 nan 8.150 nan 0.000 0.447 247 P HA -0.029 nan 4.420 nan 0.000 0.240 247 P C -0.245 176.950 177.300 -0.175 0.000 1.186 247 P CA 0.483 63.490 63.100 -0.155 0.000 0.755 247 P CB -0.891 30.744 31.700 -0.109 0.000 0.870 248 C N 1.829 120.944 119.300 -0.307 0.000 2.700 248 C HA 0.085 4.545 4.460 0.000 0.000 0.529 248 C C 1.780 176.400 174.990 -0.617 0.000 1.093 248 C CA -0.574 58.136 59.018 -0.514 0.000 1.320 248 C CB -1.779 25.518 27.740 -0.739 0.000 1.478 248 C HN 0.347 nan 8.230 nan 0.000 0.598 249 D N 2.018 122.237 120.400 -0.301 0.000 2.230 249 D HA -0.357 4.283 4.640 0.000 0.000 0.189 249 D C 1.517 177.685 176.300 -0.219 0.000 1.006 249 D CA 2.488 56.373 54.000 -0.193 0.000 0.853 249 D CB -0.953 39.821 40.800 -0.043 0.000 0.959 249 D HN 0.630 nan 8.370 nan 0.000 0.449 250 Y N 0.342 120.611 120.300 -0.052 0.000 2.062 250 Y HA -0.234 4.316 4.550 0.000 0.000 0.273 250 Y C 2.703 178.580 175.900 -0.038 0.000 1.206 250 Y CA 1.515 59.602 58.100 -0.022 0.000 1.125 250 Y CB -1.412 37.069 38.460 0.035 0.000 0.951 250 Y HN 0.158 nan 8.280 nan 0.000 0.501 251 A N 1.211 123.702 122.820 -0.547 0.000 1.873 251 A HA -0.085 4.235 4.320 0.000 0.000 0.215 251 A C 2.360 179.725 177.584 -0.364 0.000 1.186 251 A CA 1.925 53.736 52.037 -0.376 0.000 0.616 251 A CB -1.191 17.451 19.000 -0.597 0.000 0.823 251 A HN 0.601 nan 8.150 nan 0.000 0.442 252 I N 0.389 120.718 120.570 -0.402 0.000 2.118 252 I HA -0.315 3.855 4.170 0.000 0.000 0.241 252 I C 2.967 178.936 176.117 -0.246 0.000 1.070 252 I CA 2.121 63.235 61.300 -0.311 0.000 1.327 252 I CB -0.855 36.975 38.000 -0.284 0.000 1.034 252 I HN 0.582 nan 8.210 nan 0.000 0.405 253 T N -0.506 113.924 114.554 -0.208 0.000 2.720 253 T HA -0.160 4.190 4.350 0.000 0.000 0.268 253 T C 1.967 176.530 174.700 -0.228 0.000 1.037 253 T CA 1.209 63.206 62.100 -0.172 0.000 1.144 253 T CB -0.522 68.278 68.868 -0.113 0.000 0.864 253 T HN 0.372 nan 8.240 nan 0.000 0.444 254 A N 1.221 123.891 122.820 -0.252 0.000 1.898 254 A HA 0.166 4.486 4.320 0.000 0.000 0.216 254 A C 2.412 179.575 177.584 -0.701 0.000 1.181 254 A CA 1.325 53.104 52.037 -0.429 0.000 0.620 254 A CB -0.797 18.052 19.000 -0.252 0.000 0.819 254 A HN 0.592 nan 8.150 nan 0.000 0.442 255 I N -0.817 119.505 120.570 -0.412 0.000 2.202 255 I HA -0.297 3.873 4.170 0.000 0.000 0.242 255 I C 2.762 178.755 176.117 -0.206 0.000 1.091 255 I CA 1.493 62.648 61.300 -0.241 0.000 1.368 255 I CB -0.322 37.570 38.000 -0.181 0.000 1.058 255 I HN 0.393 nan 8.210 nan 0.000 0.410 256 Q N 0.475 120.150 119.800 -0.209 0.000 2.152 256 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 256 Q C 2.149 178.059 176.000 -0.151 0.000 0.985 256 Q CA 1.793 57.506 55.803 -0.150 0.000 0.863 256 Q CB -0.008 28.646 28.738 -0.139 0.000 0.904 256 Q HN 0.299 nan 8.270 nan 0.000 0.422 257 K N -0.512 119.735 120.400 -0.255 0.000 2.097 257 K HA -0.119 4.201 4.320 0.000 0.000 0.205 257 K C 1.513 178.003 176.600 -0.184 0.000 1.050 257 K CA 1.171 57.306 56.287 -0.253 0.000 0.938 257 K CB -0.020 32.285 32.500 -0.325 0.000 0.718 257 K HN 0.119 nan 8.250 nan 0.000 0.442 258 F N 0.367 120.294 119.950 -0.040 0.000 2.325 258 F HA -0.008 4.519 4.527 0.000 0.000 0.299 258 F C 1.642 177.418 175.800 -0.040 0.000 1.090 258 F CA 0.657 58.636 58.000 -0.034 0.000 1.392 258 F CB -0.506 38.466 39.000 -0.047 0.000 1.053 258 F HN -0.078 nan 8.300 nan 0.000 0.521 259 L N -0.360 120.924 121.223 0.102 0.000 2.362 259 L HA -0.141 4.199 4.340 0.000 0.000 0.219 259 L C 1.952 178.844 176.870 0.036 0.000 1.134 259 L CA 0.979 55.851 54.840 0.052 0.000 0.807 259 L CB -0.502 41.562 42.059 0.009 0.000 0.927 259 L HN 0.114 nan 8.230 nan 0.000 0.447 260 E N -0.659 119.557 120.200 0.027 0.000 2.418 260 E HA -0.089 4.261 4.350 0.000 0.000 0.197 260 E C 1.059 177.686 176.600 0.045 0.000 1.026 260 E CA 0.801 57.215 56.400 0.023 0.000 0.862 260 E CB 0.143 29.847 29.700 0.007 0.000 0.799 260 E HN 0.514 nan 8.360 nan 0.000 0.518 261 T N -2.439 112.154 114.554 0.066 0.000 2.880 261 T HA 0.203 4.553 4.350 0.000 0.000 0.279 261 T C 0.442 175.167 174.700 0.042 0.000 0.990 261 T CA -0.799 61.344 62.100 0.072 0.000 0.938 261 T CB 1.192 70.119 68.868 0.099 0.000 1.206 261 T HN -0.312 nan 8.240 nan 0.000 0.573 262 D N -0.167 120.251 120.400 0.028 0.000 2.424 262 D HA 0.347 4.987 4.640 0.000 0.000 0.220 262 D C 0.192 176.322 176.300 -0.284 0.000 1.150 262 D CA -0.259 53.735 54.000 -0.010 0.000 0.831 262 D CB -0.187 40.688 40.800 0.126 0.000 0.981 262 D HN 0.496 nan 8.370 nan 0.000 0.500 263 I N 1.643 122.002 120.570 -0.352 0.000 2.575 263 I HA 0.181 4.351 4.170 0.000 0.000 0.285 263 I C -2.038 173.885 176.117 -0.324 0.000 1.085 263 I CA -1.723 59.195 61.300 -0.637 0.000 1.403 263 I CB 0.700 38.462 38.000 -0.397 0.000 1.409 263 I HN -0.297 nan 8.210 nan 0.000 0.557 264 P HA 0.220 nan 4.420 nan 0.000 0.281 264 P C -0.776 176.606 177.300 0.135 0.000 1.252 264 P CA -0.102 62.990 63.100 -0.014 0.000 0.778 264 P CB 1.008 32.728 31.700 0.033 0.000 0.895 265 V N 4.123 124.121 119.914 0.141 0.000 2.769 265 V HA 0.618 4.738 4.120 0.000 0.000 0.312 265 V C -0.674 175.409 176.094 -0.018 0.000 1.061 265 V CA -0.530 61.803 62.300 0.054 0.000 0.931 265 V CB 1.816 33.628 31.823 -0.018 0.000 1.010 265 V HN 0.399 nan 8.190 nan 0.000 0.433 266 F N 2.526 122.158 119.950 -0.529 0.000 2.689 266 F HA 0.788 5.315 4.527 0.000 0.000 0.332 266 F C 0.026 175.357 175.800 -0.782 0.000 1.209 266 F CA -0.715 56.750 58.000 -0.892 0.000 1.028 266 F CB 1.334 39.384 39.000 -1.583 0.000 1.291 266 F HN 0.676 nan 8.300 nan 0.000 0.500 267 G N 5.540 113.814 108.800 -0.877 0.000 2.441 267 G HA2 0.720 4.680 3.960 0.000 0.000 0.334 267 G HA3 0.720 4.680 3.960 0.000 0.000 0.334 267 G C -1.508 172.834 174.900 -0.931 0.000 1.161 267 G CA -0.825 43.716 45.100 -0.932 0.000 0.935 267 G HN 0.640 nan 8.290 nan 0.000 0.488 268 I N 0.484 120.608 120.570 -0.743 0.000 2.569 268 I HA 0.267 4.437 4.170 0.000 0.000 0.290 268 I C 0.928 176.828 176.117 -0.361 0.000 1.088 268 I CA -0.528 60.483 61.300 -0.482 0.000 1.047 268 I CB 1.725 39.534 38.000 -0.318 0.000 1.237 268 I HN 0.972 nan 8.210 nan 0.000 0.421 269 C N 4.499 123.544 119.300 -0.424 0.000 5.479 269 C HA -0.350 4.110 4.460 0.000 0.000 0.305 269 C C 2.093 176.928 174.990 -0.257 0.000 2.266 269 C CA 1.739 60.510 59.018 -0.412 0.000 2.053 269 C CB -1.524 25.940 27.740 -0.460 0.000 3.233 269 C HN 0.936 nan 8.230 nan 0.000 0.475 270 L N 2.099 123.199 121.223 -0.204 0.000 2.012 270 L HA 0.152 4.492 4.340 0.000 0.000 0.210 270 L C 2.554 179.222 176.870 -0.337 0.000 1.073 270 L CA 3.273 57.971 54.840 -0.236 0.000 0.748 270 L CB -1.051 40.894 42.059 -0.191 0.000 0.891 270 L HN 0.899 nan 8.230 nan 0.000 0.431 271 G N -2.552 106.057 108.800 -0.318 0.000 2.535 271 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 271 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 271 G C 1.351 176.019 174.900 -0.387 0.000 1.122 271 G CA 0.980 45.843 45.100 -0.394 0.000 0.769 271 G HN 0.684 nan 8.290 nan 0.000 0.549 272 H N -0.395 118.419 119.070 -0.427 0.000 2.399 272 H HA 0.170 4.726 4.556 0.000 0.000 0.300 272 H C 2.479 177.615 175.328 -0.319 0.000 1.048 272 H CA 1.201 57.027 56.048 -0.371 0.000 1.370 272 H CB 0.036 29.573 29.762 -0.376 0.000 1.428 272 H HN 0.327 nan 8.280 nan 0.000 0.534 273 Q N 0.216 119.786 119.800 -0.382 0.000 2.167 273 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 273 Q C 2.229 177.986 176.000 -0.405 0.000 0.970 273 Q CA 1.461 57.026 55.803 -0.396 0.000 0.855 273 Q CB 0.150 28.721 28.738 -0.277 0.000 0.911 273 Q HN 0.493 nan 8.270 nan 0.000 0.438 274 L N -0.151 120.813 121.223 -0.432 0.000 2.072 274 L HA -0.136 4.204 4.340 0.000 0.000 0.205 274 L C 2.249 178.894 176.870 -0.375 0.000 1.079 274 L CA 0.517 55.088 54.840 -0.448 0.000 0.752 274 L CB -0.396 41.310 42.059 -0.589 0.000 0.906 274 L HN 0.289 nan 8.230 nan 0.000 0.436 275 L N 0.107 121.111 121.223 -0.365 0.000 2.191 275 L HA -0.087 4.253 4.340 0.000 0.000 0.212 275 L C 2.453 179.160 176.870 -0.272 0.000 1.103 275 L CA 1.792 56.458 54.840 -0.290 0.000 0.769 275 L CB -0.538 41.360 42.059 -0.269 0.000 0.908 275 L HN 0.112 nan 8.230 nan 0.000 0.438 276 A N -0.147 122.465 122.820 -0.346 0.000 1.840 276 A HA -0.084 4.236 4.320 0.000 0.000 0.214 276 A C 2.229 179.675 177.584 -0.230 0.000 1.198 276 A CA 1.632 53.491 52.037 -0.296 0.000 0.608 276 A CB -0.985 17.794 19.000 -0.369 0.000 0.839 276 A HN 0.443 nan 8.150 nan 0.000 0.443 277 L N -0.502 120.569 121.223 -0.253 0.000 2.089 277 L HA -0.308 4.032 4.340 0.000 0.000 0.213 277 L C 2.962 179.715 176.870 -0.195 0.000 1.079 277 L CA 1.336 56.043 54.840 -0.222 0.000 0.758 277 L CB -0.425 41.476 42.059 -0.263 0.000 0.891 277 L HN 0.484 nan 8.230 nan 0.000 0.433 278 A N -1.841 120.854 122.820 -0.209 0.000 2.066 278 A HA -0.104 4.216 4.320 0.000 0.000 0.218 278 A C 2.344 179.847 177.584 -0.136 0.000 1.157 278 A CA 1.606 53.535 52.037 -0.180 0.000 0.670 278 A CB -0.223 18.662 19.000 -0.192 0.000 0.804 278 A HN 0.369 nan 8.150 nan 0.000 0.453 279 S N -2.155 113.466 115.700 -0.132 0.000 2.524 279 S HA 0.372 4.842 4.470 0.000 0.000 0.216 279 S C 1.333 175.882 174.600 -0.085 0.000 0.987 279 S CA 0.789 58.932 58.200 -0.096 0.000 0.909 279 S CB 0.403 63.551 63.200 -0.087 0.000 0.781 279 S HN 1.447 nan 8.310 nan 0.000 0.521 280 G N 0.843 109.583 108.800 -0.100 0.000 2.205 280 G HA2 -0.054 3.906 3.960 0.000 0.000 0.180 280 G HA3 -0.054 3.906 3.960 0.000 0.000 0.180 280 G C 0.104 174.953 174.900 -0.085 0.000 1.004 280 G CA -0.217 44.832 45.100 -0.084 0.000 0.670 280 G HN 0.718 nan 8.290 nan 0.000 0.496 281 A N 0.293 123.050 122.820 -0.104 0.000 2.304 281 A HA 0.742 5.062 4.320 0.000 0.000 0.271 281 A C 0.544 178.063 177.584 -0.109 0.000 1.091 281 A CA -0.069 51.907 52.037 -0.102 0.000 0.812 281 A CB 0.665 19.591 19.000 -0.123 0.000 1.056 281 A HN 0.240 nan 8.150 nan 0.000 0.489 282 K N 0.125 120.471 120.400 -0.090 0.000 2.168 282 K HA 0.633 4.953 4.320 0.000 0.000 0.239 282 K C -0.247 176.301 176.600 -0.087 0.000 0.999 282 K CA -0.259 55.977 56.287 -0.084 0.000 0.900 282 K CB 1.528 33.992 32.500 -0.059 0.000 1.111 282 K HN 0.874 nan 8.250 nan 0.000 0.452 283 T N -2.779 111.730 114.554 -0.075 0.000 2.906 283 T HA 0.682 5.032 4.350 0.000 0.000 0.295 283 T C -0.332 174.376 174.700 0.012 0.000 1.075 283 T CA -0.808 61.261 62.100 -0.051 0.000 1.005 283 T CB 1.370 70.178 68.868 -0.100 0.000 1.136 283 T HN 0.357 nan 8.240 nan 0.000 0.498 284 V N -1.224 118.731 119.914 0.067 0.000 3.049 284 V HA 0.692 4.812 4.120 0.000 0.000 0.309 284 V C -0.647 175.542 176.094 0.159 0.000 1.148 284 V CA -1.281 61.075 62.300 0.092 0.000 0.990 284 V CB 1.984 33.817 31.823 0.017 0.000 1.039 284 V HN 1.087 nan 8.190 nan 0.000 0.430 285 K N 2.556 123.001 120.400 0.076 0.000 2.248 285 K HA 0.592 4.912 4.320 0.000 0.000 0.281 285 K C -0.447 176.013 176.600 -0.233 0.000 1.054 285 K CA -0.482 55.650 56.287 -0.258 0.000 0.903 285 K CB 1.192 33.461 32.500 -0.385 0.000 1.077 285 K HN 0.767 nan 8.250 nan 0.000 0.474 286 M N 3.005 122.425 119.600 -0.300 0.000 2.226 286 M HA 0.040 4.520 4.480 0.000 0.000 0.324 286 M C 1.651 177.816 176.300 -0.224 0.000 1.112 286 M CA 0.284 55.422 55.300 -0.269 0.000 1.176 286 M CB 0.641 33.014 32.600 -0.377 0.000 1.430 286 M HN 0.561 nan 8.290 nan 0.000 0.462 287 K N 1.521 121.810 120.400 -0.185 0.000 2.063 287 K HA -0.180 4.140 4.320 0.000 0.000 0.208 287 K C 0.983 177.607 176.600 0.040 0.000 1.048 287 K CA 2.139 58.391 56.287 -0.058 0.000 0.928 287 K CB 0.069 32.577 32.500 0.013 0.000 0.713 287 K HN 0.778 nan 8.250 nan 0.000 0.442 288 F N -2.707 117.213 119.950 -0.050 0.000 2.835 288 F HA 0.434 4.961 4.527 0.000 0.000 0.341 288 F C 0.506 176.252 175.800 -0.090 0.000 0.940 288 F CA 0.102 58.076 58.000 -0.043 0.000 1.125 288 F CB 0.390 39.411 39.000 0.034 0.000 0.974 288 F HN 0.175 nan 8.300 nan 0.000 0.601 289 G N 1.092 109.615 108.800 -0.462 0.000 2.660 289 G HA2 -0.098 3.862 3.960 0.000 0.000 0.247 289 G HA3 -0.098 3.862 3.960 0.000 0.000 0.247 289 G C -1.321 173.352 174.900 -0.378 0.000 1.328 289 G CA -0.421 44.345 45.100 -0.558 0.000 0.884 289 G HN 0.807 nan 8.290 nan 0.000 0.531 290 H N 0.215 118.757 119.070 -0.880 0.000 2.762 290 H HA 0.563 5.119 4.556 0.000 0.000 0.310 290 H C -0.846 174.072 175.328 -0.683 0.000 1.004 290 H CA -0.565 55.147 56.048 -0.560 0.000 1.267 290 H CB 1.102 30.525 29.762 -0.565 0.000 1.437 290 H HN 0.575 nan 8.280 nan 0.000 0.498 291 H N 2.209 121.359 119.070 0.132 0.000 3.092 291 H HA 0.533 5.089 4.556 0.000 0.000 0.308 291 H C 0.053 175.509 175.328 0.214 0.000 1.047 291 H CA -0.543 55.590 56.048 0.142 0.000 1.466 291 H CB 1.773 31.573 29.762 0.064 0.000 1.597 291 H HN 0.949 nan 8.280 nan 0.000 0.512 292 G N 0.203 109.195 108.800 0.319 0.000 2.313 292 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 292 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 292 G C -0.138 174.907 174.900 0.241 0.000 1.356 292 G CA -0.234 45.040 45.100 0.291 0.000 0.833 292 G HN 0.608 nan 8.290 nan 0.000 0.552 293 G N -0.801 108.121 108.800 0.204 0.000 3.596 293 G HA2 0.350 4.310 3.960 0.000 0.000 0.274 293 G HA3 0.350 4.310 3.960 0.000 0.000 0.274 293 G C 0.544 175.526 174.900 0.137 0.000 1.007 293 G CA 0.792 45.991 45.100 0.165 0.000 0.825 293 G HN 0.960 nan 8.290 nan 0.000 0.508 294 N N -0.969 117.821 118.700 0.150 0.000 2.200 294 N HA 0.048 4.788 4.740 0.000 0.000 0.224 294 N C -0.129 175.361 175.510 -0.034 0.000 1.179 294 N CA -0.645 52.464 53.050 0.099 0.000 0.877 294 N CB -0.452 38.128 38.487 0.154 0.000 1.072 294 N HN 0.137 nan 8.380 nan 0.000 0.519 295 H N 3.170 122.136 119.070 -0.173 0.000 3.138 295 H HA 0.141 4.697 4.556 0.000 0.000 0.275 295 H C -2.251 172.803 175.328 -0.457 0.000 0.997 295 H CA -1.000 54.726 56.048 -0.537 0.000 1.460 295 H CB 0.868 30.437 29.762 -0.322 0.000 1.524 295 H HN 0.186 nan 8.280 nan 0.000 0.532 296 P HA 0.031 nan 4.420 nan 0.000 0.276 296 P C -0.738 176.514 177.300 -0.080 0.000 1.253 296 P CA -0.153 62.776 63.100 -0.284 0.000 0.766 296 P CB 1.069 32.575 31.700 -0.322 0.000 0.845 297 V N 4.888 124.835 119.914 0.055 0.000 2.483 297 V HA 0.296 4.416 4.120 0.000 0.000 0.297 297 V C 0.409 176.604 176.094 0.169 0.000 1.027 297 V CA -0.728 61.659 62.300 0.144 0.000 0.855 297 V CB 1.919 33.870 31.823 0.215 0.000 0.995 297 V HN 0.430 nan 8.190 nan 0.000 0.424 298 K N 2.882 123.372 120.400 0.150 0.000 2.205 298 K HA 0.302 4.622 4.320 0.000 0.000 0.279 298 K C -0.439 176.246 176.600 0.141 0.000 1.027 298 K CA -0.521 55.841 56.287 0.125 0.000 0.932 298 K CB 0.918 33.459 32.500 0.069 0.000 1.032 298 K HN 0.702 nan 8.250 nan 0.000 0.466 299 D N 4.823 125.268 120.400 0.075 0.000 2.468 299 D HA -0.014 4.626 4.640 0.000 0.000 0.218 299 D C 1.283 177.486 176.300 -0.162 0.000 1.155 299 D CA -0.421 53.473 54.000 -0.176 0.000 0.924 299 D CB 0.812 41.575 40.800 -0.061 0.000 1.029 299 D HN 0.403 nan 8.370 nan 0.000 0.515 300 V N 2.395 122.208 119.914 -0.168 0.000 2.317 300 V HA -0.286 3.834 4.120 0.000 0.000 0.251 300 V C 1.829 177.866 176.094 -0.095 0.000 1.065 300 V CA 1.828 64.071 62.300 -0.094 0.000 1.049 300 V CB -0.678 31.105 31.823 -0.067 0.000 0.651 300 V HN 0.385 nan 8.190 nan 0.000 0.450 301 E N 0.552 120.668 120.200 -0.140 0.000 2.023 301 E HA -0.185 4.165 4.350 0.000 0.000 0.196 301 E C 2.302 178.851 176.600 -0.085 0.000 1.003 301 E CA 2.079 58.411 56.400 -0.112 0.000 0.809 301 E CB -0.200 29.417 29.700 -0.139 0.000 0.755 301 E HN 0.667 nan 8.360 nan 0.000 0.449 302 K N -0.231 120.116 120.400 -0.087 0.000 2.361 302 K HA 0.036 4.356 4.320 0.000 0.000 0.196 302 K C 0.026 176.605 176.600 -0.034 0.000 1.039 302 K CA 0.357 56.611 56.287 -0.054 0.000 1.001 302 K CB 0.243 32.716 32.500 -0.046 0.000 0.795 302 K HN 0.029 nan 8.250 nan 0.000 0.495 303 N N 0.449 119.128 118.700 -0.036 0.000 2.699 303 N HA -0.148 4.592 4.740 0.000 0.000 0.257 303 N C -1.471 174.038 175.510 -0.001 0.000 1.077 303 N CA 0.742 53.783 53.050 -0.016 0.000 0.702 303 N CB -0.971 37.509 38.487 -0.012 0.000 0.886 303 N HN 0.088 nan 8.380 nan 0.000 0.549 304 V N -1.896 118.023 119.914 0.007 0.000 2.888 304 V HA 0.853 4.973 4.120 0.000 0.000 0.309 304 V C 0.025 176.147 176.094 0.046 0.000 1.114 304 V CA -0.880 61.434 62.300 0.024 0.000 0.940 304 V CB 2.288 34.123 31.823 0.021 0.000 1.021 304 V HN 0.026 nan 8.190 nan 0.000 0.426 305 V N 5.513 125.454 119.914 0.045 0.000 2.617 305 V HA 0.734 4.854 4.120 0.000 0.000 0.298 305 V C 0.203 176.332 176.094 0.057 0.000 1.048 305 V CA -0.391 61.942 62.300 0.054 0.000 0.964 305 V CB 1.454 33.300 31.823 0.037 0.000 1.004 305 V HN 1.086 nan 8.190 nan 0.000 0.466 306 M N 3.877 123.518 119.600 0.069 0.000 2.378 306 M HA 0.631 5.111 4.480 0.000 0.000 0.289 306 M C -1.429 174.908 176.300 0.062 0.000 1.136 306 M CA -0.650 54.690 55.300 0.065 0.000 0.917 306 M CB 2.210 34.849 32.600 0.066 0.000 1.669 306 M HN 0.173 nan 8.290 nan 0.000 0.461 307 I N 2.887 123.490 120.570 0.054 0.000 2.441 307 I HA 0.464 4.634 4.170 0.000 0.000 0.287 307 I C 0.390 176.562 176.117 0.091 0.000 1.049 307 I CA 0.232 61.560 61.300 0.048 0.000 1.381 307 I CB 1.119 39.141 38.000 0.036 0.000 1.409 307 I HN 0.965 nan 8.210 nan 0.000 0.523 308 T N 2.242 116.861 114.554 0.108 0.000 2.901 308 T HA 0.788 5.138 4.350 0.000 0.000 0.293 308 T C -0.408 174.397 174.700 0.175 0.000 1.084 308 T CA -0.946 61.253 62.100 0.165 0.000 1.008 308 T CB 2.095 71.098 68.868 0.226 0.000 1.170 308 T HN 0.646 nan 8.240 nan 0.000 0.509 309 A N 2.096 125.044 122.820 0.214 0.000 2.320 309 A HA 0.642 4.962 4.320 0.000 0.000 0.287 309 A C -0.154 177.606 177.584 0.292 0.000 1.181 309 A CA -0.555 51.625 52.037 0.239 0.000 0.831 309 A CB 0.211 19.356 19.000 0.242 0.000 1.102 309 A HN 0.668 nan 8.150 nan 0.000 0.513 310 Q N 1.763 121.728 119.800 0.275 0.000 2.274 310 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 310 Q C -1.490 174.667 176.000 0.261 0.000 1.015 310 Q CA -0.421 55.527 55.803 0.241 0.000 0.775 310 Q CB 2.021 30.799 28.738 0.066 0.000 1.256 310 Q HN 0.757 nan 8.270 nan 0.000 0.442 311 N N 2.377 121.271 118.700 0.323 0.000 2.707 311 N HA 0.188 4.928 4.740 0.000 0.000 0.249 311 N C -1.991 173.598 175.510 0.131 0.000 1.299 311 N CA -0.281 52.912 53.050 0.238 0.000 0.769 311 N CB 0.329 38.954 38.487 0.230 0.000 1.236 311 N HN 0.711 nan 8.380 nan 0.000 0.524 312 H N -1.612 117.306 119.070 -0.253 0.000 3.086 312 H HA 0.541 5.097 4.556 0.000 0.000 0.353 312 H C 0.113 175.264 175.328 -0.295 0.000 1.134 312 H CA -1.129 54.800 56.048 -0.199 0.000 1.248 312 H CB 1.101 30.722 29.762 -0.234 0.000 1.878 312 H HN 0.124 nan 8.280 nan 0.000 0.527 313 G N 1.613 110.329 108.800 -0.140 0.000 3.192 313 G HA2 0.265 4.225 3.960 0.000 0.000 0.239 313 G HA3 0.265 4.225 3.960 0.000 0.000 0.239 313 G C -0.880 173.765 174.900 -0.425 0.000 1.084 313 G CA -0.019 44.898 45.100 -0.305 0.000 0.784 313 G HN 0.356 nan 8.290 nan 0.000 0.540 314 F N 0.336 120.243 119.950 -0.073 0.000 2.565 314 F HA 0.756 5.283 4.527 0.000 0.000 0.313 314 F C 0.203 175.993 175.800 -0.018 0.000 1.091 314 F CA -1.017 56.949 58.000 -0.058 0.000 0.915 314 F CB 2.493 41.456 39.000 -0.063 0.000 1.208 314 F HN 0.089 nan 8.300 nan 0.000 0.453 315 A N 1.375 124.269 122.820 0.125 0.000 2.479 315 A HA 0.847 5.167 4.320 0.000 0.000 0.296 315 A C -1.594 175.989 177.584 -0.002 0.000 1.121 315 A CA -0.824 51.233 52.037 0.034 0.000 0.743 315 A CB 1.399 20.388 19.000 -0.019 0.000 1.323 315 A HN 0.459 nan 8.150 nan 0.000 0.415 316 V N 2.186 122.084 119.914 -0.028 0.000 2.432 316 V HA 0.174 4.294 4.120 0.000 0.000 0.271 316 V C 0.009 176.082 176.094 -0.036 0.000 1.046 316 V CA -0.374 61.890 62.300 -0.059 0.000 0.945 316 V CB 1.072 32.834 31.823 -0.101 0.000 0.992 316 V HN 0.858 nan 8.190 nan 0.000 0.471 317 D N 3.916 124.293 120.400 -0.038 0.000 2.417 317 D HA -0.005 4.635 4.640 0.000 0.000 0.250 317 D C 1.237 177.523 176.300 -0.024 0.000 1.166 317 D CA 0.063 54.048 54.000 -0.026 0.000 0.881 317 D CB 1.262 42.048 40.800 -0.024 0.000 1.164 317 D HN 0.838 nan 8.370 nan 0.000 0.467 318 E N 3.261 123.455 120.200 -0.010 0.000 2.216 318 E HA -0.107 4.243 4.350 0.000 0.000 0.192 318 E C 1.187 177.783 176.600 -0.006 0.000 0.988 318 E CA 0.631 57.029 56.400 -0.003 0.000 0.834 318 E CB 0.028 29.735 29.700 0.011 0.000 0.772 318 E HN 0.362 nan 8.360 nan 0.000 0.479 319 A N 1.108 123.924 122.820 -0.007 0.000 2.235 319 A HA -0.016 4.304 4.320 0.000 0.000 0.208 319 A C 1.958 179.534 177.584 -0.014 0.000 1.172 319 A CA 1.176 53.208 52.037 -0.008 0.000 0.786 319 A CB -0.515 18.481 19.000 -0.006 0.000 0.804 319 A HN 0.431 nan 8.150 nan 0.000 0.479 320 T N -3.638 110.904 114.554 -0.021 0.000 3.084 320 T HA 0.386 4.736 4.350 0.000 0.000 0.270 320 T C 0.117 174.798 174.700 -0.033 0.000 1.008 320 T CA -0.402 61.681 62.100 -0.028 0.000 0.900 320 T CB -0.421 68.426 68.868 -0.036 0.000 1.084 320 T HN 0.008 nan 8.240 nan 0.000 0.538 321 L N 4.299 125.506 121.223 -0.026 0.000 2.562 321 L HA 0.331 4.671 4.340 0.000 0.000 0.271 321 L C -1.969 174.887 176.870 -0.023 0.000 1.167 321 L CA -1.513 53.311 54.840 -0.026 0.000 0.917 321 L CB 0.123 42.174 42.059 -0.013 0.000 1.187 321 L HN 0.106 nan 8.230 nan 0.000 0.482 322 P HA 0.036 nan 4.420 nan 0.000 0.269 322 P C 0.144 177.436 177.300 -0.013 0.000 1.215 322 P CA -0.146 62.940 63.100 -0.025 0.000 0.780 322 P CB 0.655 32.336 31.700 -0.033 0.000 0.898 323 A N 2.725 125.538 122.820 -0.011 0.000 2.076 323 A HA -0.207 4.113 4.320 0.000 0.000 0.220 323 A C 1.570 179.155 177.584 0.002 0.000 1.160 323 A CA 1.630 53.664 52.037 -0.005 0.000 0.653 323 A CB -1.105 17.891 19.000 -0.006 0.000 0.801 323 A HN 0.701 nan 8.150 nan 0.000 0.455 324 N N -0.335 118.366 118.700 0.003 0.000 2.463 324 N HA 0.051 4.791 4.740 0.000 0.000 0.181 324 N C 0.137 175.665 175.510 0.030 0.000 1.078 324 N CA 0.280 53.339 53.050 0.015 0.000 0.902 324 N CB -0.331 38.163 38.487 0.011 0.000 0.970 324 N HN 0.433 nan 8.380 nan 0.000 0.451 325 L N 2.178 123.413 121.223 0.020 0.000 2.277 325 L HA 0.333 4.673 4.340 0.000 0.000 0.284 325 L C 0.299 177.195 176.870 0.044 0.000 1.028 325 L CA -0.841 54.022 54.840 0.037 0.000 0.835 325 L CB 1.011 43.074 42.059 0.007 0.000 1.215 325 L HN 0.133 nan 8.230 nan 0.000 0.425 326 R N 3.179 123.721 120.500 0.070 0.000 2.349 326 R HA 0.466 4.806 4.340 0.000 0.000 0.299 326 R C -0.918 175.433 176.300 0.085 0.000 1.027 326 R CA -0.735 55.399 56.100 0.056 0.000 0.958 326 R CB 1.336 31.652 30.300 0.027 0.000 1.047 326 R HN 0.245 nan 8.270 nan 0.000 0.468 327 V N 4.223 124.172 119.914 0.059 0.000 2.450 327 V HA -0.017 4.103 4.120 0.000 0.000 0.281 327 V C 1.202 177.329 176.094 0.056 0.000 1.019 327 V CA 0.656 62.998 62.300 0.069 0.000 1.062 327 V CB 0.842 32.691 31.823 0.044 0.000 0.979 327 V HN 1.105 nan 8.190 nan 0.000 0.477 328 T N 1.267 115.886 114.554 0.109 0.000 3.000 328 T HA 0.236 4.586 4.350 0.000 0.000 0.248 328 T C 0.369 174.938 174.700 -0.217 0.000 1.034 328 T CA 0.190 62.299 62.100 0.016 0.000 1.060 328 T CB 0.192 69.210 68.868 0.249 0.000 0.983 328 T HN 0.668 nan 8.240 nan 0.000 0.482 329 H N -0.358 118.778 119.070 0.110 0.000 3.046 329 H HA 0.787 5.343 4.556 0.000 0.000 0.361 329 H C -1.226 174.140 175.328 0.062 0.000 1.235 329 H CA -0.811 55.302 56.048 0.109 0.000 1.146 329 H CB 1.851 31.734 29.762 0.201 0.000 1.859 329 H HN 0.016 nan 8.280 nan 0.000 0.548 330 K N 0.181 120.691 120.400 0.182 0.000 2.508 330 K HA 0.505 4.825 4.320 0.000 0.000 0.260 330 K C -0.931 175.749 176.600 0.133 0.000 0.949 330 K CA -0.888 55.471 56.287 0.119 0.000 0.834 330 K CB 2.496 35.050 32.500 0.091 0.000 1.365 330 K HN 0.515 nan 8.250 nan 0.000 0.437 331 S N 2.222 118.010 115.700 0.146 0.000 2.523 331 S HA 0.160 4.630 4.470 0.000 0.000 0.275 331 S C 0.600 175.299 174.600 0.166 0.000 1.281 331 S CA -0.473 57.853 58.200 0.210 0.000 1.050 331 S CB 0.389 63.836 63.200 0.411 0.000 0.937 331 S HN 0.491 nan 8.310 nan 0.000 0.492 332 L N 4.905 126.182 121.223 0.090 0.000 2.552 332 L HA 0.240 4.580 4.340 0.000 0.000 0.227 332 L C 1.428 178.396 176.870 0.164 0.000 1.146 332 L CA 0.902 55.792 54.840 0.083 0.000 0.858 332 L CB -1.208 40.877 42.059 0.042 0.000 0.969 332 L HN 0.684 nan 8.230 nan 0.000 0.451 333 F N 0.574 120.481 119.950 -0.072 0.000 2.179 333 F HA -0.039 4.488 4.527 0.000 0.000 0.292 333 F C 1.757 177.545 175.800 -0.019 0.000 1.089 333 F CA 1.192 59.104 58.000 -0.146 0.000 1.295 333 F CB -0.278 38.450 39.000 -0.454 0.000 1.041 333 F HN 0.349 nan 8.300 nan 0.000 0.487 334 D N -3.167 117.398 120.400 0.275 0.000 2.525 334 D HA 0.244 4.884 4.640 0.000 0.000 0.231 334 D C 1.537 177.930 176.300 0.155 0.000 1.216 334 D CA 0.740 54.856 54.000 0.193 0.000 0.813 334 D CB 0.049 40.975 40.800 0.209 0.000 1.108 334 D HN 0.285 nan 8.370 nan 0.000 0.524 335 G N 0.708 109.604 108.800 0.160 0.000 2.205 335 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 335 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 335 G C 0.652 175.618 174.900 0.110 0.000 0.980 335 G CA 0.678 45.847 45.100 0.115 0.000 0.632 335 G HN 0.908 nan 8.290 nan 0.000 0.533 336 T N -0.791 113.850 114.554 0.145 0.000 2.855 336 T HA 0.460 4.810 4.350 0.000 0.000 0.314 336 T C 0.662 175.408 174.700 0.076 0.000 1.077 336 T CA 0.222 62.384 62.100 0.103 0.000 1.095 336 T CB 1.720 70.643 68.868 0.092 0.000 0.987 336 T HN 1.411 nan 8.240 nan 0.000 0.546 337 L N 1.967 123.210 121.223 0.032 0.000 2.380 337 L HA 0.314 4.654 4.340 0.000 0.000 0.273 337 L C 0.853 177.682 176.870 -0.068 0.000 1.138 337 L CA 0.416 55.268 54.840 0.021 0.000 0.832 337 L CB 0.539 42.621 42.059 0.038 0.000 1.124 337 L HN 0.715 nan 8.230 nan 0.000 0.454 338 Q N 4.108 123.850 119.800 -0.097 0.000 2.157 338 Q HA 0.415 4.755 4.340 0.000 0.000 0.235 338 Q C 0.066 175.820 176.000 -0.409 0.000 0.803 338 Q CA 0.460 56.030 55.803 -0.388 0.000 0.967 338 Q CB 1.609 30.155 28.738 -0.320 0.000 1.150 338 Q HN 0.891 nan 8.270 nan 0.000 0.482 339 G N 1.278 110.096 108.800 0.029 0.000 2.673 339 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 339 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 339 G C -1.203 173.898 174.900 0.336 0.000 1.450 339 G CA -0.515 44.740 45.100 0.258 0.000 0.837 339 G HN 0.076 nan 8.290 nan 0.000 0.505 340 I N -1.873 118.917 120.570 0.366 0.000 2.984 340 I HA 0.726 4.896 4.170 0.000 0.000 0.303 340 I C -2.119 174.197 176.117 0.332 0.000 1.381 340 I CA -1.054 60.408 61.300 0.270 0.000 0.988 340 I CB 2.739 40.823 38.000 0.141 0.000 1.307 340 I HN 0.654 nan 8.210 nan 0.000 0.460 341 H N 2.716 121.893 119.070 0.180 0.000 3.012 341 H HA 0.549 5.105 4.556 0.000 0.000 0.367 341 H C -1.397 174.001 175.328 0.117 0.000 1.211 341 H CA -0.685 55.483 56.048 0.200 0.000 1.139 341 H CB 2.910 32.783 29.762 0.185 0.000 1.838 341 H HN 0.592 nan 8.280 nan 0.000 0.550 342 R N 1.352 122.192 120.500 0.567 0.000 2.308 342 R HA 0.103 4.443 4.340 0.000 0.000 0.305 342 R C 1.182 177.643 176.300 0.267 0.000 1.053 342 R CA 0.309 56.594 56.100 0.309 0.000 0.957 342 R CB 1.122 31.530 30.300 0.180 0.000 1.022 342 R HN 0.870 nan 8.270 nan 0.000 0.461 343 T N -1.377 113.245 114.554 0.113 0.000 2.857 343 T HA -0.143 4.207 4.350 0.000 0.000 0.266 343 T C 1.048 175.775 174.700 0.044 0.000 1.048 343 T CA 1.521 63.644 62.100 0.038 0.000 1.139 343 T CB 0.050 68.929 68.868 0.018 0.000 0.874 343 T HN 0.582 nan 8.240 nan 0.000 0.455 344 D N 1.328 121.765 120.400 0.061 0.000 2.149 344 D HA 0.061 4.701 4.640 0.000 0.000 0.206 344 D C 0.867 177.210 176.300 0.072 0.000 0.967 344 D CA 0.870 54.902 54.000 0.052 0.000 0.848 344 D CB -0.121 40.701 40.800 0.037 0.000 0.998 344 D HN 0.353 nan 8.370 nan 0.000 0.474 345 K N 0.151 120.610 120.400 0.098 0.000 2.295 345 K HA 0.367 4.687 4.320 0.000 0.000 0.239 345 K C -2.528 174.172 176.600 0.167 0.000 0.991 345 K CA -2.185 54.163 56.287 0.102 0.000 0.845 345 K CB 1.449 33.991 32.500 0.070 0.000 1.197 345 K HN -0.143 nan 8.250 nan 0.000 0.441 346 P HA 0.076 nan 4.420 nan 0.000 0.246 346 P C -1.076 176.292 177.300 0.114 0.000 1.675 346 P CA 0.140 63.327 63.100 0.145 0.000 0.908 346 P CB -0.371 31.364 31.700 0.059 0.000 1.890 347 A N 2.026 124.898 122.820 0.087 0.000 2.330 347 A HA 0.745 5.065 4.320 0.000 0.000 0.313 347 A C -0.789 176.752 177.584 -0.071 0.000 1.124 347 A CA -0.562 51.498 52.037 0.038 0.000 0.774 347 A CB 0.870 19.887 19.000 0.030 0.000 1.198 347 A HN 0.239 nan 8.150 nan 0.000 0.465 348 F N 0.868 120.670 119.950 -0.247 0.000 2.619 348 F HA 0.847 5.374 4.527 0.000 0.000 0.308 348 F C -0.434 175.452 175.800 0.143 0.000 1.097 348 F CA -0.829 57.066 58.000 -0.175 0.000 0.953 348 F CB 1.529 40.316 39.000 -0.355 0.000 1.287 348 F HN 0.674 nan 8.300 nan 0.000 0.446 349 S N 2.573 118.362 115.700 0.149 0.000 2.541 349 S HA 0.793 5.263 4.470 0.000 0.000 0.271 349 S C -1.899 172.884 174.600 0.305 0.000 1.133 349 S CA -0.624 57.657 58.200 0.134 0.000 0.876 349 S CB 2.011 65.265 63.200 0.090 0.000 1.105 349 S HN 0.980 nan 8.310 nan 0.000 0.470 350 F N 1.936 121.802 119.950 -0.139 0.000 2.507 350 F HA 0.567 5.094 4.527 0.000 0.000 0.325 350 F C 1.088 176.455 175.800 -0.722 0.000 1.116 350 F CA -0.862 56.914 58.000 -0.374 0.000 0.930 350 F CB 2.421 41.274 39.000 -0.245 0.000 1.146 350 F HN 0.796 nan 8.300 nan 0.000 0.447 351 Q N 3.956 122.775 119.800 -1.635 0.000 2.079 351 Q HA 0.178 4.518 4.340 0.000 0.000 0.200 351 Q C 1.137 176.386 176.000 -1.251 0.000 0.974 351 Q CA 1.594 56.501 55.803 -1.494 0.000 0.840 351 Q CB -0.474 27.454 28.738 -1.351 0.000 0.898 351 Q HN 0.876 nan 8.270 nan 0.000 0.430 352 G N -0.784 107.069 108.800 -1.579 0.000 2.516 352 G HA2 0.110 4.070 3.960 0.000 0.000 0.276 352 G HA3 0.110 4.070 3.960 0.000 0.000 0.276 352 G C -0.819 173.911 174.900 -0.283 0.000 1.390 352 G CA -0.463 44.173 45.100 -0.773 0.000 1.050 352 G HN 0.449 nan 8.290 nan 0.000 0.519 353 H N 0.388 119.582 119.070 0.207 0.000 2.718 353 H HA 0.220 4.776 4.556 0.000 0.000 0.295 353 H C -1.670 173.774 175.328 0.194 0.000 1.051 353 H CA -1.406 54.752 56.048 0.185 0.000 1.260 353 H CB 2.138 31.966 29.762 0.110 0.000 1.403 353 H HN 0.208 nan 8.280 nan 0.000 0.488 354 P HA -0.127 nan 4.420 nan 0.000 0.223 354 P C 1.447 178.910 177.300 0.272 0.000 1.151 354 P CA 0.823 63.947 63.100 0.040 0.000 0.787 354 P CB 0.472 31.974 31.700 -0.330 0.000 0.788 355 E N 0.117 120.527 120.200 0.350 0.000 2.435 355 E HA 0.030 4.380 4.350 0.000 0.000 0.195 355 E C 1.063 177.751 176.600 0.147 0.000 1.029 355 E CA 0.824 57.422 56.400 0.329 0.000 0.865 355 E CB -0.826 29.049 29.700 0.291 0.000 0.833 355 E HN 0.069 nan 8.360 nan 0.000 0.510 356 A N 1.055 123.979 122.820 0.174 0.000 5.382 356 A HA -0.334 3.986 4.320 0.000 0.000 0.307 356 A C 0.883 178.512 177.584 0.076 0.000 1.937 356 A CA 2.398 54.523 52.037 0.146 0.000 0.715 356 A CB -1.982 17.124 19.000 0.177 0.000 1.293 356 A HN 1.021 nan 8.150 nan 0.000 0.374 357 S N -0.556 115.182 115.700 0.064 0.000 3.625 357 S HA -0.039 4.431 4.470 0.000 0.000 0.426 357 S C -1.878 172.716 174.600 -0.010 0.000 0.884 357 S CA 1.074 59.281 58.200 0.011 0.000 1.322 357 S CB -0.972 62.226 63.200 -0.003 0.000 0.905 357 S HN 1.191 nan 8.310 nan 0.000 0.586 358 P HA 0.840 nan 4.420 nan 0.000 0.285 358 P C 0.394 177.742 177.300 0.079 0.000 1.285 358 P CA 0.428 63.542 63.100 0.023 0.000 0.854 358 P CB 1.494 33.194 31.700 0.000 0.000 1.180 359 G N -0.397 108.465 108.800 0.104 0.000 2.339 359 G HA2 0.180 4.140 3.960 0.000 0.000 0.381 359 G HA3 0.180 4.140 3.960 0.000 0.000 0.381 359 G C -3.363 171.652 174.900 0.191 0.000 1.400 359 G CA -0.927 44.254 45.100 0.136 0.000 1.002 359 G HN 0.415 nan 8.290 nan 0.000 0.633 360 P HA 0.257 nan 4.420 nan 0.000 0.268 360 P C 0.311 177.782 177.300 0.284 0.000 1.204 360 P CA 0.012 63.197 63.100 0.141 0.000 0.768 360 P CB 0.102 31.857 31.700 0.092 0.000 0.842 361 H N 0.414 119.527 119.070 0.072 0.000 2.556 361 H HA -0.030 4.526 4.556 0.000 0.000 0.273 361 H C 0.517 175.886 175.328 0.069 0.000 1.030 361 H CA -0.198 55.899 56.048 0.082 0.000 1.156 361 H CB -0.016 29.795 29.762 0.082 0.000 1.326 361 H HN 0.435 nan 8.280 nan 0.000 0.609 362 D N 1.254 121.755 120.400 0.169 0.000 2.182 362 D HA -0.118 4.522 4.640 0.000 0.000 0.201 362 D C 2.022 178.347 176.300 0.041 0.000 0.986 362 D CA 0.933 54.991 54.000 0.097 0.000 0.847 362 D CB 0.018 40.863 40.800 0.075 0.000 0.942 362 D HN 0.444 nan 8.370 nan 0.000 0.467 363 A N 0.144 122.969 122.820 0.008 0.000 2.275 363 A HA 0.412 4.732 4.320 0.000 0.000 0.212 363 A C 2.104 179.615 177.584 -0.121 0.000 1.201 363 A CA 0.815 52.752 52.037 -0.166 0.000 0.843 363 A CB -0.168 18.627 19.000 -0.341 0.000 0.873 363 A HN 0.141 nan 8.150 nan 0.000 0.492 364 A N 1.729 124.580 122.820 0.050 0.000 1.958 364 A HA -0.108 4.212 4.320 0.000 0.000 0.221 364 A C 0.111 177.810 177.584 0.191 0.000 1.178 364 A CA 1.983 54.131 52.037 0.185 0.000 0.642 364 A CB -1.519 17.589 19.000 0.179 0.000 0.816 364 A HN 0.473 nan 8.150 nan 0.000 0.453 365 P HA -0.093 nan 4.420 nan 0.000 0.226 365 P C 1.010 178.341 177.300 0.052 0.000 1.146 365 P CA 0.569 63.716 63.100 0.078 0.000 0.773 365 P CB -0.138 31.589 31.700 0.044 0.000 0.772 366 L N -2.434 118.761 121.223 -0.047 0.000 2.275 366 L HA -0.040 4.300 4.340 0.000 0.000 0.215 366 L C 2.068 178.914 176.870 -0.040 0.000 1.119 366 L CA 1.416 56.222 54.840 -0.056 0.000 0.790 366 L CB -1.331 40.593 42.059 -0.226 0.000 0.919 366 L HN -0.120 nan 8.230 nan 0.000 0.443 367 F N -0.244 119.741 119.950 0.059 0.000 2.325 367 F HA -0.148 4.379 4.527 0.000 0.000 0.299 367 F C 2.142 178.011 175.800 0.116 0.000 1.090 367 F CA 0.894 58.957 58.000 0.106 0.000 1.392 367 F CB -0.394 38.693 39.000 0.145 0.000 1.053 367 F HN 0.147 nan 8.300 nan 0.000 0.521 368 D N -1.384 119.171 120.400 0.258 0.000 2.178 368 D HA -0.190 4.450 4.640 0.000 0.000 0.202 368 D C 2.023 178.394 176.300 0.118 0.000 0.974 368 D CA 1.243 55.340 54.000 0.161 0.000 0.841 368 D CB -0.426 40.445 40.800 0.118 0.000 0.953 368 D HN 0.279 nan 8.370 nan 0.000 0.478 369 H N -0.116 118.925 119.070 -0.049 0.000 2.357 369 H HA -0.104 4.452 4.556 0.000 0.000 0.301 369 H C 1.775 177.033 175.328 -0.117 0.000 1.082 369 H CA 1.020 56.911 56.048 -0.262 0.000 1.342 369 H CB -0.537 28.763 29.762 -0.770 0.000 1.389 369 H HN 0.011 nan 8.280 nan 0.000 0.511 370 F N 1.071 120.991 119.950 -0.049 0.000 2.091 370 F HA -0.210 4.317 4.527 0.000 0.000 0.299 370 F C 2.214 177.971 175.800 -0.073 0.000 1.103 370 F CA 1.364 59.401 58.000 0.061 0.000 1.228 370 F CB -0.700 38.279 39.000 -0.034 0.000 0.984 370 F HN 0.196 nan 8.300 nan 0.000 0.477 371 I N 0.218 120.715 120.570 -0.121 0.000 2.286 371 I HA -0.257 3.913 4.170 0.000 0.000 0.248 371 I C 2.406 178.354 176.117 -0.281 0.000 1.115 371 I CA 1.726 62.855 61.300 -0.285 0.000 1.392 371 I CB -1.093 36.857 38.000 -0.084 0.000 1.065 371 I HN 0.340 nan 8.210 nan 0.000 0.418 372 E N 1.682 121.779 120.200 -0.171 0.000 2.047 372 E HA -0.197 4.153 4.350 0.000 0.000 0.191 372 E C 2.453 178.948 176.600 -0.175 0.000 0.987 372 E CA 0.969 57.288 56.400 -0.136 0.000 0.799 372 E CB -0.047 29.613 29.700 -0.066 0.000 0.752 372 E HN 0.413 nan 8.360 nan 0.000 0.449 373 L N 0.579 121.661 121.223 -0.235 0.000 2.079 373 L HA -0.200 4.140 4.340 0.000 0.000 0.210 373 L C 2.596 179.381 176.870 -0.141 0.000 1.081 373 L CA 0.904 55.638 54.840 -0.178 0.000 0.752 373 L CB -0.301 41.649 42.059 -0.182 0.000 0.896 373 L HN 0.278 nan 8.230 nan 0.000 0.433 374 I N -0.539 119.865 120.570 -0.277 0.000 2.286 374 I HA -0.238 3.933 4.170 0.000 0.000 0.245 374 I C 2.449 178.405 176.117 -0.269 0.000 1.104 374 I CA 1.178 62.277 61.300 -0.334 0.000 1.397 374 I CB -0.145 37.446 38.000 -0.681 0.000 1.072 374 I HN 0.207 nan 8.210 nan 0.000 0.417 375 E N 0.074 120.084 120.200 -0.317 0.000 2.204 375 E HA -0.275 4.075 4.350 0.000 0.000 0.195 375 E C 2.026 178.587 176.600 -0.065 0.000 0.990 375 E CA 0.801 57.090 56.400 -0.186 0.000 0.821 375 E CB -0.082 29.542 29.700 -0.127 0.000 0.750 375 E HN 0.547 nan 8.360 nan 0.000 0.477 376 Q N 0.047 119.820 119.800 -0.045 0.000 2.020 376 Q HA -0.191 4.149 4.340 0.000 0.000 0.198 376 Q C 2.080 178.109 176.000 0.049 0.000 0.974 376 Q CA 1.077 56.882 55.803 0.003 0.000 0.829 376 Q CB -0.164 28.577 28.738 0.004 0.000 0.894 376 Q HN 0.268 nan 8.270 nan 0.000 0.433 377 Y N 1.698 121.958 120.300 -0.067 0.000 2.114 377 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 377 Y C 2.047 177.930 175.900 -0.027 0.000 1.165 377 Y CA 1.920 59.995 58.100 -0.042 0.000 1.148 377 Y CB -0.208 38.221 38.460 -0.052 0.000 0.972 377 Y HN 0.079 nan 8.280 nan 0.000 0.504 378 R N 0.121 120.566 120.500 -0.091 0.000 2.241 378 R HA -0.139 4.201 4.340 0.000 0.000 0.224 378 R C 2.154 178.391 176.300 -0.105 0.000 1.101 378 R CA 1.281 57.298 56.100 -0.137 0.000 0.995 378 R CB -0.197 30.090 30.300 -0.023 0.000 0.870 378 R HN 0.406 nan 8.270 nan 0.000 0.463 379 K N -0.046 120.311 120.400 -0.070 0.000 2.141 379 K HA 0.044 4.364 4.320 0.000 0.000 0.202 379 K C 1.001 177.569 176.600 -0.053 0.000 1.045 379 K CA 0.462 56.722 56.287 -0.044 0.000 0.971 379 K CB 0.153 32.643 32.500 -0.017 0.000 0.795 379 K HN -0.026 nan 8.250 nan 0.000 0.459 380 T N 0.000 114.523 114.554 -0.052 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 380 T CB 0.000 68.869 68.868 0.001 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658