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 2w42_1_A DATA FIRST_RESID 11 DATA SEQUENCE LTYRIGNGAS VPISNTGELI KGLRNYGPYE VPSLKYNQIA LIHNNQFSSL DATA SEQUENCE INQLKSQISS KIDEVWHIHN INISEFIYDS PHFDSIKSQV DNAIDTGVDG DATA SEQUENCE IMLVLPEYNT PLYYKLKSYL INSIPSQFMR YDILSNRNLT FYVDNLLVQF DATA SEQUENCE VSKLGGKPWI LNVDPEKGSD IIIGTGATRI DNVNLFCFAM VFKKDGTMLW DATA SEQUENCE NEISPIVTSS EYLTYLKSTI KKVVYGFKKS NPDWDVEKLT LHVSGKRPKM DATA SEQUENCE KDGETKILKE TVEELKKQEM VSRDVKYAIL HLNETHPFWV MGXXXXXXXX DATA SEQUENCE YEGTKVKLSS KRYLLTLLQX XXXXXXXXMV TPIKPLSVEI VSDNWTSEEY DATA SEQUENCE YHNVHEILDE IYYLSKMNWR GFRSRNLPVT VNYPKLVAGI IANVNRYGGY DATA SEQUENCE PIXXXXXRSL QTNPWFL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.761 176.870 -0.181 0.000 1.165 11 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 11 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 12 T N 0.060 114.483 114.554 -0.219 0.000 2.896 12 T HA 0.711 5.061 4.350 -0.000 0.000 0.297 12 T C -1.095 173.473 174.700 -0.219 0.000 1.108 12 T CA -0.607 61.355 62.100 -0.229 0.000 1.004 12 T CB 1.306 70.115 68.868 -0.097 0.000 1.159 12 T HN 0.325 nan 8.240 nan 0.000 0.499 13 Y N 0.605 120.898 120.300 -0.012 0.000 2.313 13 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 13 Y C 0.750 176.695 175.900 0.075 0.000 1.071 13 Y CA -1.216 56.911 58.100 0.045 0.000 1.169 13 Y CB 1.090 39.534 38.460 -0.025 0.000 1.192 13 Y HN 0.616 nan 8.280 nan 0.000 0.487 14 R N 4.522 125.183 120.500 0.268 0.000 2.298 14 R HA 0.437 4.777 4.340 -0.000 0.000 0.310 14 R C -0.513 175.991 176.300 0.341 0.000 1.068 14 R CA -0.102 56.124 56.100 0.211 0.000 0.957 14 R CB -0.448 29.912 30.300 0.100 0.000 1.003 14 R HN 0.797 nan 8.270 nan 0.000 0.454 15 I N 0.410 121.171 120.570 0.318 0.000 4.216 15 I HA 0.766 4.936 4.170 -0.000 0.000 0.234 15 I C 0.674 176.967 176.117 0.293 0.000 1.279 15 I CA -1.470 60.043 61.300 0.356 0.000 1.321 15 I CB 0.266 38.438 38.000 0.285 0.000 1.449 15 I HN 0.521 nan 8.210 nan 0.000 0.506 16 G N -0.151 108.750 108.800 0.170 0.000 2.606 16 G HA2 0.214 4.174 3.960 -0.000 0.000 0.252 16 G HA3 0.214 4.174 3.960 -0.000 0.000 0.252 16 G C -0.082 174.851 174.900 0.056 0.000 1.206 16 G CA -0.051 45.084 45.100 0.059 0.000 0.861 16 G HN 0.937 nan 8.290 nan 0.000 0.561 17 N N -1.248 117.462 118.700 0.017 0.000 2.708 17 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 17 N C 1.310 176.815 175.510 -0.008 0.000 1.123 17 N CA 1.892 54.957 53.050 0.025 0.000 0.739 17 N CB -0.960 37.589 38.487 0.103 0.000 1.113 17 N HN 1.743 nan 8.380 nan 0.000 0.561 18 G N -2.261 106.543 108.800 0.006 0.000 2.159 18 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.256 18 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.256 18 G C 0.225 175.083 174.900 -0.071 0.000 0.977 18 G CA 0.540 45.639 45.100 -0.001 0.000 0.652 18 G HN 1.003 nan 8.290 nan 0.000 0.531 19 A N -0.336 122.386 122.820 -0.164 0.000 2.316 19 A HA 0.832 5.152 4.320 -0.000 0.000 0.284 19 A C 0.447 177.958 177.584 -0.121 0.000 1.115 19 A CA 0.660 52.496 52.037 -0.335 0.000 0.812 19 A CB 1.024 19.482 19.000 -0.904 0.000 1.064 19 A HN 1.045 nan 8.150 nan 0.000 0.489 20 S N -0.276 115.361 115.700 -0.106 0.000 2.538 20 S HA 0.632 5.101 4.470 -0.000 0.000 0.288 20 S C -0.424 174.174 174.600 -0.004 0.000 1.108 20 S CA -0.440 57.756 58.200 -0.007 0.000 0.971 20 S CB 1.579 64.773 63.200 -0.010 0.000 1.041 20 S HN 1.475 nan 8.310 nan 0.000 0.483 21 V N 0.407 120.349 119.914 0.047 0.000 2.864 21 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 21 V C -3.108 172.986 176.094 0.000 0.000 1.073 21 V CA -3.111 59.216 62.300 0.045 0.000 0.956 21 V CB 1.192 33.065 31.823 0.084 0.000 1.023 21 V HN 0.541 nan 8.190 nan 0.000 0.435 22 P HA 0.312 nan 4.420 nan 0.000 0.269 22 P C 0.210 177.436 177.300 -0.124 0.000 1.209 22 P CA -0.129 62.929 63.100 -0.071 0.000 0.776 22 P CB 0.373 32.054 31.700 -0.031 0.000 0.876 23 I N -1.639 118.763 120.570 -0.279 0.000 3.269 23 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 23 I C 0.223 176.294 176.117 -0.075 0.000 1.152 23 I CA -0.366 60.724 61.300 -0.350 0.000 1.263 23 I CB -0.023 37.662 38.000 -0.525 0.000 1.439 23 I HN 0.373 nan 8.210 nan 0.000 0.637 24 S N 1.218 116.926 115.700 0.014 0.000 3.635 24 S HA -0.226 4.244 4.470 -0.000 0.000 0.328 24 S C -0.064 174.556 174.600 0.034 0.000 1.135 24 S CA 1.102 59.323 58.200 0.036 0.000 0.942 24 S CB -2.112 61.099 63.200 0.019 0.000 0.930 24 S HN 0.931 nan 8.310 nan 0.000 0.512 25 N N -0.078 118.646 118.700 0.040 0.000 2.732 25 N HA 0.253 4.993 4.740 -0.000 0.000 0.247 25 N C 0.576 176.086 175.510 0.000 0.000 1.305 25 N CA 0.092 53.153 53.050 0.018 0.000 0.762 25 N CB 0.975 39.467 38.487 0.008 0.000 1.361 25 N HN 0.090 nan 8.380 nan 0.000 0.545 26 T N 0.423 114.971 114.554 -0.009 0.000 2.720 26 T HA -0.074 4.275 4.350 -0.000 0.000 0.268 26 T C 1.754 176.350 174.700 -0.173 0.000 1.037 26 T CA 1.904 63.953 62.100 -0.084 0.000 1.144 26 T CB -0.173 68.663 68.868 -0.053 0.000 0.864 26 T HN 0.589 nan 8.240 nan 0.000 0.444 27 G N 1.415 110.155 108.800 -0.100 0.000 2.418 27 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 27 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 27 G C 1.569 176.416 174.900 -0.088 0.000 1.158 27 G CA 0.554 45.595 45.100 -0.098 0.000 0.771 27 G HN 0.382 nan 8.290 nan 0.000 0.545 28 E N -0.034 120.135 120.200 -0.051 0.000 2.152 28 E HA -0.013 4.336 4.350 -0.000 0.000 0.192 28 E C 2.450 179.037 176.600 -0.022 0.000 0.983 28 E CA 0.200 56.588 56.400 -0.021 0.000 0.818 28 E CB -0.317 29.386 29.700 0.005 0.000 0.758 28 E HN 0.366 nan 8.360 nan 0.000 0.467 29 L N 1.050 122.239 121.223 -0.057 0.000 2.017 29 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 29 L C 2.153 178.986 176.870 -0.062 0.000 1.073 29 L CA 1.394 56.199 54.840 -0.059 0.000 0.745 29 L CB -0.571 41.407 42.059 -0.135 0.000 0.894 29 L HN 0.023 nan 8.230 nan 0.000 0.432 30 I N -0.738 119.713 120.570 -0.198 0.000 2.252 30 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 30 I C 2.410 178.453 176.117 -0.124 0.000 1.102 30 I CA 1.211 62.378 61.300 -0.222 0.000 1.385 30 I CB -0.315 37.450 38.000 -0.392 0.000 1.064 30 I HN 0.234 nan 8.210 nan 0.000 0.414 31 K N 0.692 121.035 120.400 -0.095 0.000 2.063 31 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 31 K C 2.193 178.780 176.600 -0.022 0.000 1.048 31 K CA 1.574 57.827 56.287 -0.057 0.000 0.928 31 K CB -0.623 31.855 32.500 -0.037 0.000 0.713 31 K HN 0.459 nan 8.250 nan 0.000 0.442 32 G N 1.693 110.519 108.800 0.044 0.000 2.446 32 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 32 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 32 G C 1.517 176.501 174.900 0.140 0.000 1.168 32 G CA 0.753 45.959 45.100 0.177 0.000 0.771 32 G HN 0.102 nan 8.290 nan 0.000 0.551 33 L N -0.406 120.841 121.223 0.041 0.000 2.046 33 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 33 L C 3.190 180.066 176.870 0.010 0.000 1.077 33 L CA 1.141 55.963 54.840 -0.029 0.000 0.747 33 L CB -0.367 41.558 42.059 -0.224 0.000 0.896 33 L HN 0.153 nan 8.230 nan 0.000 0.432 34 R N 0.118 120.605 120.500 -0.021 0.000 2.091 34 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 34 R C 2.052 178.398 176.300 0.077 0.000 1.136 34 R CA 2.059 58.178 56.100 0.033 0.000 0.959 34 R CB -0.449 29.816 30.300 -0.058 0.000 0.856 34 R HN 0.511 nan 8.270 nan 0.000 0.437 35 N N -1.156 117.465 118.700 -0.131 0.000 2.106 35 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 35 N C 0.694 175.923 175.510 -0.469 0.000 1.029 35 N CA 1.207 53.997 53.050 -0.433 0.000 0.848 35 N CB 0.076 37.992 38.487 -0.951 0.000 1.007 35 N HN 0.223 nan 8.380 nan 0.000 0.423 36 Y N -0.731 119.552 120.300 -0.028 0.000 2.471 36 Y HA 0.370 4.920 4.550 -0.000 0.000 0.249 36 Y C 1.048 176.777 175.900 -0.285 0.000 1.116 36 Y CA 0.004 58.041 58.100 -0.106 0.000 1.240 36 Y CB 0.708 39.151 38.460 -0.029 0.000 1.251 36 Y HN -0.003 nan 8.280 nan 0.000 0.527 37 G N 1.515 110.116 108.800 -0.332 0.000 2.781 37 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.683 37 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.683 37 G C -2.917 171.944 174.900 -0.065 0.000 1.390 37 G CA -0.944 43.866 45.100 -0.482 0.000 0.850 37 G HN -0.012 nan 8.290 nan 0.000 0.557 38 P HA 0.210 nan 4.420 nan 0.000 0.277 38 P C 0.588 177.973 177.300 0.140 0.000 1.271 38 P CA -0.205 62.991 63.100 0.161 0.000 0.795 38 P CB 0.617 32.478 31.700 0.270 0.000 1.101 39 Y N -0.001 120.363 120.300 0.107 0.000 2.181 39 Y HA -0.060 4.489 4.550 -0.000 0.000 0.288 39 Y C 0.905 176.839 175.900 0.057 0.000 1.146 39 Y CA 1.560 59.721 58.100 0.102 0.000 1.164 39 Y CB 0.314 38.870 38.460 0.159 0.000 0.982 39 Y HN 0.375 nan 8.280 nan 0.000 0.515 40 E N 0.206 120.369 120.200 -0.061 0.000 2.260 40 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 40 E C -1.565 174.996 176.600 -0.065 0.000 0.887 40 E CA -0.675 55.653 56.400 -0.121 0.000 0.777 40 E CB 1.770 31.432 29.700 -0.062 0.000 1.205 40 E HN -0.095 nan 8.360 nan 0.000 0.414 41 V N 6.075 125.955 119.914 -0.057 0.000 2.572 41 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 41 V C -1.806 174.245 176.094 -0.072 0.000 1.039 41 V CA -1.099 61.179 62.300 -0.037 0.000 1.055 41 V CB 0.550 32.364 31.823 -0.016 0.000 0.969 41 V HN 0.637 nan 8.190 nan 0.000 0.482 42 P HA 0.131 nan 4.420 nan 0.000 0.271 42 P C -0.530 176.714 177.300 -0.093 0.000 1.216 42 P CA -0.185 62.839 63.100 -0.126 0.000 0.776 42 P CB 0.557 32.139 31.700 -0.197 0.000 0.881 43 S N 2.914 118.565 115.700 -0.081 0.000 2.439 43 S HA 0.347 4.816 4.470 -0.000 0.000 0.282 43 S C 0.425 174.977 174.600 -0.081 0.000 1.170 43 S CA -0.589 57.571 58.200 -0.067 0.000 1.054 43 S CB -0.123 63.044 63.200 -0.055 0.000 0.956 43 S HN 0.280 nan 8.310 nan 0.000 0.490 44 L N 3.032 124.210 121.223 -0.074 0.000 2.334 44 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 44 L C 1.355 178.165 176.870 -0.099 0.000 1.020 44 L CA -0.677 54.117 54.840 -0.076 0.000 0.812 44 L CB 1.392 43.422 42.059 -0.049 0.000 1.264 44 L HN 0.598 nan 8.230 nan 0.000 0.439 45 K N 0.702 121.011 120.400 -0.152 0.000 2.214 45 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 45 K C 1.208 177.564 176.600 -0.406 0.000 1.049 45 K CA 0.843 56.928 56.287 -0.336 0.000 0.978 45 K CB 0.214 32.399 32.500 -0.525 0.000 0.842 45 K HN 0.524 nan 8.250 nan 0.000 0.474 46 Y N 0.648 120.940 120.300 -0.014 0.000 2.497 46 Y HA 0.249 4.799 4.550 -0.000 0.000 0.265 46 Y C 0.233 176.136 175.900 0.006 0.000 1.111 46 Y CA -0.088 58.012 58.100 -0.001 0.000 1.288 46 Y CB 0.226 38.688 38.460 0.004 0.000 1.082 46 Y HN 0.113 nan 8.280 nan 0.000 0.536 47 N N 1.462 120.232 118.700 0.116 0.000 2.735 47 N HA -0.251 4.489 4.740 -0.000 0.000 0.248 47 N C -0.310 175.265 175.510 0.108 0.000 1.083 47 N CA 0.750 53.851 53.050 0.086 0.000 0.703 47 N CB -0.721 37.805 38.487 0.065 0.000 1.005 47 N HN 0.421 nan 8.380 nan 0.000 0.550 48 Q N 0.545 120.426 119.800 0.136 0.000 2.309 48 Q HA 0.618 4.957 4.340 -0.000 0.000 0.273 48 Q C -1.615 174.455 176.000 0.118 0.000 1.040 48 Q CA -0.641 55.233 55.803 0.118 0.000 0.834 48 Q CB 1.472 30.275 28.738 0.109 0.000 1.345 48 Q HN 0.167 nan 8.270 nan 0.000 0.414 49 I N 2.206 122.851 120.570 0.125 0.000 2.608 49 I HA 0.714 4.884 4.170 -0.000 0.000 0.295 49 I C -0.600 175.608 176.117 0.150 0.000 1.049 49 I CA -0.803 60.592 61.300 0.157 0.000 1.063 49 I CB 1.671 39.802 38.000 0.219 0.000 1.248 49 I HN 0.824 nan 8.210 nan 0.000 0.424 50 A N 5.992 128.900 122.820 0.145 0.000 2.309 50 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 50 A C -0.835 176.834 177.584 0.141 0.000 1.165 50 A CA -0.414 51.743 52.037 0.200 0.000 0.821 50 A CB 0.849 19.929 19.000 0.134 0.000 1.102 50 A HN 0.578 nan 8.150 nan 0.000 0.500 51 L N 4.023 125.353 121.223 0.178 0.000 2.276 51 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 51 L C -0.882 176.117 176.870 0.215 0.000 1.024 51 L CA -0.043 54.883 54.840 0.143 0.000 0.826 51 L CB 0.504 42.635 42.059 0.119 0.000 1.211 51 L HN 0.576 nan 8.230 nan 0.000 0.422 52 I N 6.362 127.024 120.570 0.154 0.000 2.354 52 I HA 0.493 4.662 4.170 -0.000 0.000 0.292 52 I C -0.250 175.990 176.117 0.205 0.000 0.989 52 I CA -0.521 60.869 61.300 0.150 0.000 1.188 52 I CB 0.970 39.006 38.000 0.060 0.000 1.342 52 I HN 0.717 nan 8.210 nan 0.000 0.457 53 H N 4.594 123.695 119.070 0.053 0.000 2.905 53 H HA 0.329 4.885 4.556 -0.000 0.000 0.280 53 H C -1.469 173.443 175.328 -0.693 0.000 1.445 53 H CA -0.841 55.119 56.048 -0.146 0.000 1.165 53 H CB 1.290 30.982 29.762 -0.117 0.000 1.857 53 H HN 0.560 nan 8.280 nan 0.000 0.567 54 N N 0.294 118.581 118.700 -0.688 0.000 2.365 54 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 54 N C -1.127 174.136 175.510 -0.412 0.000 1.287 54 N CA -0.471 52.080 53.050 -0.832 0.000 0.882 54 N CB -0.174 37.630 38.487 -1.140 0.000 1.250 54 N HN 0.507 nan 8.380 nan 0.000 0.507 55 N N 1.234 119.871 118.700 -0.104 0.000 2.711 55 N HA 0.015 4.755 4.740 -0.000 0.000 0.263 55 N C 0.414 175.907 175.510 -0.029 0.000 1.667 55 N CA -0.065 52.901 53.050 -0.139 0.000 0.785 55 N CB 1.492 39.767 38.487 -0.353 0.000 1.231 55 N HN 0.334 nan 8.380 nan 0.000 0.503 56 Q N 0.060 119.743 119.800 -0.195 0.000 2.197 56 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 56 Q C 0.233 175.910 176.000 -0.538 0.000 0.984 56 Q CA 2.005 57.556 55.803 -0.419 0.000 0.869 56 Q CB 0.050 28.283 28.738 -0.842 0.000 0.906 56 Q HN 0.430 nan 8.270 nan 0.000 0.426 57 F N -0.523 119.427 119.950 -0.001 0.000 2.695 57 F HA 0.261 4.787 4.527 -0.000 0.000 0.303 57 F C 0.752 176.550 175.800 -0.003 0.000 1.091 57 F CA -0.471 57.526 58.000 -0.006 0.000 1.300 57 F CB 0.534 39.526 39.000 -0.012 0.000 1.071 57 F HN -0.138 nan 8.300 nan 0.000 0.578 58 S N 0.268 116.030 115.700 0.103 0.000 2.515 58 S HA -0.028 4.442 4.470 -0.000 0.000 0.285 58 S C 1.622 176.253 174.600 0.052 0.000 1.265 58 S CA 0.095 58.353 58.200 0.096 0.000 1.079 58 S CB 0.903 64.172 63.200 0.115 0.000 0.877 58 S HN 0.278 nan 8.310 nan 0.000 0.493 59 S N 4.204 119.939 115.700 0.058 0.000 2.382 59 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 59 S C 1.735 176.334 174.600 -0.000 0.000 1.027 59 S CA 1.342 59.557 58.200 0.026 0.000 0.991 59 S CB -0.472 62.742 63.200 0.023 0.000 0.823 59 S HN 0.785 nan 8.310 nan 0.000 0.469 60 L N 1.118 122.342 121.223 0.001 0.000 2.093 60 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 60 L C 2.331 179.173 176.870 -0.047 0.000 1.085 60 L CA 0.794 55.611 54.840 -0.037 0.000 0.755 60 L CB -0.428 41.583 42.059 -0.080 0.000 0.904 60 L HN 0.352 nan 8.230 nan 0.000 0.435 61 I N 0.158 120.701 120.570 -0.045 0.000 2.226 61 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 61 I C 2.147 178.187 176.117 -0.127 0.000 1.100 61 I CA 1.341 62.553 61.300 -0.148 0.000 1.374 61 I CB -1.211 36.574 38.000 -0.358 0.000 1.057 61 I HN 0.394 nan 8.210 nan 0.000 0.413 62 N N 1.160 119.812 118.700 -0.080 0.000 2.104 62 N HA -0.209 4.530 4.740 -0.000 0.000 0.190 62 N C 1.872 177.364 175.510 -0.029 0.000 1.024 62 N CA 1.291 54.313 53.050 -0.047 0.000 0.853 62 N CB -0.451 38.024 38.487 -0.019 0.000 1.008 62 N HN 0.510 nan 8.380 nan 0.000 0.424 63 Q N 0.189 119.974 119.800 -0.025 0.000 2.079 63 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 63 Q C 2.122 178.118 176.000 -0.006 0.000 0.974 63 Q CA 0.721 56.515 55.803 -0.015 0.000 0.840 63 Q CB -0.205 28.520 28.738 -0.021 0.000 0.898 63 Q HN 0.217 nan 8.270 nan 0.000 0.430 64 L N 1.473 122.686 121.223 -0.016 0.000 1.990 64 L HA -0.260 4.079 4.340 -0.000 0.000 0.213 64 L C 2.258 179.143 176.870 0.025 0.000 1.072 64 L CA 1.965 56.813 54.840 0.013 0.000 0.755 64 L CB -0.399 41.658 42.059 -0.003 0.000 0.889 64 L HN 0.048 nan 8.230 nan 0.000 0.432 65 K N -1.230 119.168 120.400 -0.003 0.000 2.057 65 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 65 K C 2.346 178.961 176.600 0.025 0.000 1.049 65 K CA 1.586 57.879 56.287 0.009 0.000 0.931 65 K CB -0.273 32.220 32.500 -0.012 0.000 0.714 65 K HN 0.477 nan 8.250 nan 0.000 0.440 66 S N 0.432 116.142 115.700 0.017 0.000 2.368 66 S HA -0.136 4.333 4.470 -0.000 0.000 0.224 66 S C 1.930 176.551 174.600 0.036 0.000 1.029 66 S CA 1.080 59.293 58.200 0.022 0.000 0.988 66 S CB -0.084 63.122 63.200 0.011 0.000 0.838 66 S HN 0.361 nan 8.310 nan 0.000 0.462 67 Q N 0.176 120.001 119.800 0.042 0.000 2.079 67 Q HA -0.042 4.297 4.340 -0.000 0.000 0.200 67 Q C 2.261 178.317 176.000 0.092 0.000 0.974 67 Q CA 1.436 57.276 55.803 0.061 0.000 0.840 67 Q CB -0.308 28.469 28.738 0.065 0.000 0.898 67 Q HN 0.610 nan 8.270 nan 0.000 0.430 68 I N 0.571 121.198 120.570 0.095 0.000 2.127 68 I HA -0.299 3.870 4.170 -0.000 0.000 0.241 68 I C 2.399 178.585 176.117 0.114 0.000 1.075 68 I CA 1.001 62.369 61.300 0.113 0.000 1.334 68 I CB -0.331 37.722 38.000 0.089 0.000 1.040 68 I HN 0.085 nan 8.210 nan 0.000 0.405 69 S N 0.484 116.235 115.700 0.086 0.000 2.359 69 S HA -0.227 4.242 4.470 -0.000 0.000 0.222 69 S C 2.204 176.854 174.600 0.084 0.000 1.038 69 S CA 2.042 60.290 58.200 0.080 0.000 1.051 69 S CB -0.394 62.840 63.200 0.057 0.000 0.944 69 S HN 0.388 nan 8.310 nan 0.000 0.433 70 S N 1.265 117.007 115.700 0.071 0.000 2.359 70 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 70 S C 1.882 176.529 174.600 0.078 0.000 1.035 70 S CA 1.229 59.464 58.200 0.059 0.000 1.018 70 S CB -0.215 63.009 63.200 0.039 0.000 0.876 70 S HN 0.473 nan 8.310 nan 0.000 0.448 71 K N 0.561 121.033 120.400 0.120 0.000 2.116 71 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 71 K C 1.990 178.773 176.600 0.305 0.000 1.052 71 K CA 0.651 57.045 56.287 0.178 0.000 0.952 71 K CB -0.242 32.392 32.500 0.224 0.000 0.729 71 K HN 0.253 nan 8.250 nan 0.000 0.446 72 I N 1.636 122.382 120.570 0.293 0.000 2.194 72 I HA -0.337 3.832 4.170 -0.000 0.000 0.246 72 I C 2.139 178.368 176.117 0.186 0.000 1.093 72 I CA 1.526 63.001 61.300 0.291 0.000 1.355 72 I CB -0.128 37.971 38.000 0.166 0.000 1.046 72 I HN 0.216 nan 8.210 nan 0.000 0.413 73 D N 0.288 120.752 120.400 0.107 0.000 2.110 73 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 73 D C 2.081 178.357 176.300 -0.040 0.000 0.975 73 D CA 1.445 55.475 54.000 0.050 0.000 0.839 73 D CB 0.120 40.982 40.800 0.102 0.000 0.996 73 D HN 0.291 nan 8.370 nan 0.000 0.464 74 E N -0.784 119.396 120.200 -0.033 0.000 2.170 74 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 74 E C 2.113 178.599 176.600 -0.189 0.000 0.981 74 E CA 0.361 56.682 56.400 -0.131 0.000 0.830 74 E CB 0.526 30.184 29.700 -0.069 0.000 0.775 74 E HN 0.135 nan 8.360 nan 0.000 0.470 75 V N -0.489 119.343 119.914 -0.137 0.000 2.492 75 V HA -0.087 4.033 4.120 -0.000 0.000 0.241 75 V C 1.220 177.081 176.094 -0.388 0.000 1.041 75 V CA 1.099 63.212 62.300 -0.311 0.000 1.057 75 V CB -0.244 31.301 31.823 -0.464 0.000 0.711 75 V HN 0.358 nan 8.190 nan 0.000 0.468 76 W N -1.159 120.213 121.300 0.119 0.000 3.197 76 W HA 0.288 4.947 4.660 -0.001 0.000 0.274 76 W C 1.008 177.581 176.519 0.090 0.000 1.297 76 W CA 0.035 57.437 57.345 0.094 0.000 1.662 76 W CB -0.229 29.237 29.460 0.009 0.000 1.106 76 W HN 0.348 nan 8.180 nan 0.000 0.663 77 H N -0.429 118.605 119.070 -0.060 0.000 2.741 77 H HA -0.184 4.372 4.556 -0.000 0.000 0.305 77 H C -0.210 174.769 175.328 -0.580 0.000 1.169 77 H CA 0.904 56.739 56.048 -0.356 0.000 1.144 77 H CB -2.067 27.624 29.762 -0.118 0.000 1.397 77 H HN 0.192 nan 8.280 nan 0.000 0.409 78 I N 2.530 122.929 120.570 -0.285 0.000 2.307 78 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 78 I C 0.718 176.719 176.117 -0.193 0.000 1.054 78 I CA -0.247 60.935 61.300 -0.197 0.000 1.218 78 I CB 0.631 38.606 38.000 -0.041 0.000 1.398 78 I HN 0.115 nan 8.210 nan 0.000 0.475 79 H N 4.948 124.050 119.070 0.054 0.000 2.482 79 H HA 0.281 4.836 4.556 -0.000 0.000 0.344 79 H C 0.492 175.839 175.328 0.031 0.000 1.151 79 H CA -0.716 55.352 56.048 0.033 0.000 1.300 79 H CB 0.840 30.616 29.762 0.025 0.000 1.494 79 H HN 0.532 nan 8.280 nan 0.000 0.542 80 N N -0.353 118.443 118.700 0.160 0.000 2.693 80 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 80 N C -0.469 175.087 175.510 0.077 0.000 1.119 80 N CA 0.067 53.174 53.050 0.095 0.000 0.717 80 N CB -0.794 37.741 38.487 0.079 0.000 1.071 80 N HN 0.348 nan 8.380 nan 0.000 0.555 81 I N 1.094 121.710 120.570 0.077 0.000 2.634 81 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 81 I C 0.701 176.858 176.117 0.068 0.000 1.124 81 I CA 0.104 61.446 61.300 0.069 0.000 1.417 81 I CB 0.284 38.325 38.000 0.067 0.000 1.396 81 I HN 0.164 nan 8.210 nan 0.000 0.571 82 N N 6.944 125.686 118.700 0.069 0.000 2.400 82 N HA 0.459 5.198 4.740 -0.000 0.000 0.288 82 N C -0.571 174.980 175.510 0.069 0.000 1.024 82 N CA -0.445 52.641 53.050 0.060 0.000 0.894 82 N CB 2.348 40.866 38.487 0.052 0.000 1.173 82 N HN 0.373 nan 8.380 nan 0.000 0.487 83 I N 1.647 122.252 120.570 0.058 0.000 2.330 83 I HA 0.142 4.311 4.170 -0.000 0.000 0.289 83 I C 0.256 176.396 176.117 0.038 0.000 1.001 83 I CA -0.543 60.797 61.300 0.066 0.000 1.193 83 I CB 1.039 39.078 38.000 0.065 0.000 1.345 83 I HN 0.373 nan 8.210 nan 0.000 0.461 84 S N 4.601 120.334 115.700 0.055 0.000 2.489 84 S HA 0.528 4.998 4.470 -0.000 0.000 0.291 84 S C -0.470 174.094 174.600 -0.060 0.000 1.151 84 S CA -0.982 57.195 58.200 -0.039 0.000 1.082 84 S CB 1.709 64.889 63.200 -0.033 0.000 1.019 84 S HN 0.516 nan 8.310 nan 0.000 0.492 85 E N 0.905 120.969 120.200 -0.228 0.000 2.242 85 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 85 E C -1.435 174.861 176.600 -0.506 0.000 1.002 85 E CA -0.485 55.813 56.400 -0.169 0.000 0.841 85 E CB 1.066 30.724 29.700 -0.071 0.000 1.109 85 E HN 0.605 nan 8.360 nan 0.000 0.394 86 F N 1.827 121.697 119.950 -0.132 0.000 2.561 86 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 86 F C -0.544 175.095 175.800 -0.268 0.000 1.126 86 F CA -0.942 56.966 58.000 -0.154 0.000 0.918 86 F CB 1.268 40.211 39.000 -0.094 0.000 1.199 86 F HN 0.174 nan 8.300 nan 0.000 0.444 87 I N 4.142 124.627 120.570 -0.142 0.000 2.362 87 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 87 I C -0.604 175.428 176.117 -0.142 0.000 0.994 87 I CA -1.023 60.083 61.300 -0.323 0.000 1.158 87 I CB 1.022 38.792 38.000 -0.383 0.000 1.315 87 I HN 0.537 nan 8.210 nan 0.000 0.451 88 Y N 3.936 124.130 120.300 -0.176 0.000 2.352 88 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 88 Y C 0.961 176.792 175.900 -0.114 0.000 1.166 88 Y CA -0.900 57.124 58.100 -0.127 0.000 1.182 88 Y CB 0.827 39.210 38.460 -0.129 0.000 1.216 88 Y HN 0.619 nan 8.280 nan 0.000 0.474 89 D N 0.735 121.166 120.400 0.052 0.000 2.269 89 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 89 D C 0.251 176.584 176.300 0.055 0.000 0.962 89 D CA 0.525 54.521 54.000 -0.006 0.000 0.884 89 D CB -0.330 40.473 40.800 0.005 0.000 1.023 89 D HN 0.395 nan 8.370 nan 0.000 0.484 90 S N 0.967 116.757 115.700 0.149 0.000 2.475 90 S HA 0.436 4.906 4.470 -0.000 0.000 0.298 90 S C -2.597 172.149 174.600 0.242 0.000 1.119 90 S CA -1.519 56.793 58.200 0.187 0.000 1.085 90 S CB 1.743 65.059 63.200 0.194 0.000 1.028 90 S HN -0.097 nan 8.310 nan 0.000 0.489 91 P HA 0.346 nan 4.420 nan 0.000 0.214 91 P C -1.146 175.899 177.300 -0.425 0.000 1.826 91 P CA -0.070 63.022 63.100 -0.013 0.000 0.977 91 P CB -0.510 31.169 31.700 -0.035 0.000 1.930 92 H N -1.421 117.653 119.070 0.008 0.000 2.946 92 H HA 0.261 4.817 4.556 -0.001 0.000 0.365 92 H C 0.610 175.922 175.328 -0.025 0.000 1.197 92 H CA -0.683 55.376 56.048 0.020 0.000 1.131 92 H CB 0.874 30.665 29.762 0.049 0.000 1.849 92 H HN -0.132 nan 8.280 nan 0.000 0.555 93 F N 1.227 121.201 119.950 0.040 0.000 2.063 93 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 93 F C 1.596 177.341 175.800 -0.091 0.000 1.109 93 F CA 2.157 60.126 58.000 -0.052 0.000 1.212 93 F CB 0.049 39.038 39.000 -0.019 0.000 0.973 93 F HN 0.588 nan 8.300 nan 0.000 0.480 94 D N -0.851 119.538 120.400 -0.018 0.000 2.178 94 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 94 D C 2.432 178.611 176.300 -0.200 0.000 0.974 94 D CA 1.418 55.333 54.000 -0.142 0.000 0.841 94 D CB -0.335 40.483 40.800 0.030 0.000 0.953 94 D HN 0.361 nan 8.370 nan 0.000 0.478 95 S N 0.229 115.855 115.700 -0.124 0.000 2.371 95 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 95 S C 2.170 176.645 174.600 -0.209 0.000 1.029 95 S CA 0.354 58.497 58.200 -0.095 0.000 0.978 95 S CB -0.100 63.111 63.200 0.019 0.000 0.833 95 S HN 0.124 nan 8.310 nan 0.000 0.466 96 I N 1.500 121.827 120.570 -0.405 0.000 2.142 96 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 96 I C 2.637 178.452 176.117 -0.503 0.000 1.078 96 I CA 1.496 62.402 61.300 -0.657 0.000 1.343 96 I CB -0.423 37.047 38.000 -0.882 0.000 1.046 96 I HN 0.335 nan 8.210 nan 0.000 0.405 97 K N 1.091 121.114 120.400 -0.627 0.000 2.077 97 K HA -0.249 4.070 4.320 -0.000 0.000 0.213 97 K C 2.200 178.593 176.600 -0.345 0.000 1.051 97 K CA 2.300 58.224 56.287 -0.605 0.000 0.929 97 K CB -0.066 31.852 32.500 -0.970 0.000 0.715 97 K HN 0.259 nan 8.250 nan 0.000 0.451 98 S N 0.873 116.412 115.700 -0.269 0.000 2.370 98 S HA -0.158 4.311 4.470 -0.000 0.000 0.226 98 S C 1.846 176.360 174.600 -0.144 0.000 1.033 98 S CA 1.150 59.253 58.200 -0.161 0.000 1.011 98 S CB -0.236 62.903 63.200 -0.101 0.000 0.852 98 S HN 0.371 nan 8.310 nan 0.000 0.457 99 Q N 0.756 120.468 119.800 -0.147 0.000 2.123 99 Q HA 0.052 4.391 4.340 -0.000 0.000 0.199 99 Q C 2.506 178.331 176.000 -0.293 0.000 0.966 99 Q CA 0.786 56.507 55.803 -0.136 0.000 0.845 99 Q CB -0.909 27.824 28.738 -0.009 0.000 0.907 99 Q HN 0.440 nan 8.270 nan 0.000 0.439 100 V N 2.247 122.002 119.914 -0.264 0.000 2.287 100 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 100 V C 1.757 177.709 176.094 -0.237 0.000 1.053 100 V CA 2.158 64.307 62.300 -0.251 0.000 1.027 100 V CB -0.558 31.176 31.823 -0.150 0.000 0.646 100 V HN 0.277 nan 8.190 nan 0.000 0.447 101 D N 0.112 120.413 120.400 -0.166 0.000 2.117 101 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 101 D C 2.006 178.194 176.300 -0.187 0.000 0.987 101 D CA 1.238 55.159 54.000 -0.131 0.000 0.829 101 D CB -0.475 40.281 40.800 -0.073 0.000 0.961 101 D HN 0.416 nan 8.370 nan 0.000 0.460 102 N N 0.828 119.392 118.700 -0.228 0.000 2.166 102 N HA -0.086 4.653 4.740 -0.000 0.000 0.186 102 N C 1.732 176.982 175.510 -0.433 0.000 1.019 102 N CA 1.146 54.069 53.050 -0.211 0.000 0.856 102 N CB -0.366 38.083 38.487 -0.065 0.000 0.993 102 N HN 0.142 nan 8.380 nan 0.000 0.426 103 A N 1.240 123.542 122.820 -0.863 0.000 1.873 103 A HA -0.032 4.287 4.320 -0.000 0.000 0.215 103 A C 2.317 179.642 177.584 -0.432 0.000 1.186 103 A CA 0.876 52.303 52.037 -1.016 0.000 0.616 103 A CB -0.683 17.693 19.000 -1.041 0.000 0.823 103 A HN 0.192 nan 8.150 nan 0.000 0.442 104 I N -0.330 120.047 120.570 -0.323 0.000 2.226 104 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 104 I C 2.217 178.218 176.117 -0.194 0.000 1.100 104 I CA 1.917 63.082 61.300 -0.224 0.000 1.374 104 I CB -0.427 37.467 38.000 -0.177 0.000 1.057 104 I HN 0.369 nan 8.210 nan 0.000 0.413 105 D N 0.452 120.755 120.400 -0.162 0.000 2.221 105 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 105 D C 2.130 178.363 176.300 -0.111 0.000 0.982 105 D CA 1.776 55.710 54.000 -0.111 0.000 0.857 105 D CB 0.118 40.875 40.800 -0.073 0.000 0.934 105 D HN 0.386 nan 8.370 nan 0.000 0.475 106 T N -3.397 111.085 114.554 -0.121 0.000 3.023 106 T HA 0.181 4.531 4.350 -0.000 0.000 0.266 106 T C 1.257 175.822 174.700 -0.225 0.000 1.093 106 T CA 0.552 62.604 62.100 -0.080 0.000 1.129 106 T CB -0.010 68.904 68.868 0.076 0.000 0.899 106 T HN 0.280 nan 8.240 nan 0.000 0.491 107 G N 0.664 109.205 108.800 -0.431 0.000 2.858 107 G HA2 0.169 4.129 3.960 -0.000 0.000 0.272 107 G HA3 0.169 4.129 3.960 -0.000 0.000 0.272 107 G C -0.462 173.817 174.900 -1.035 0.000 1.003 107 G CA -0.429 44.002 45.100 -1.116 0.000 1.241 107 G HN 1.513 nan 8.290 nan 0.000 0.569 108 V N -1.334 118.185 119.914 -0.658 0.000 2.823 108 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 108 V C 0.666 176.787 176.094 0.044 0.000 1.072 108 V CA -0.393 61.791 62.300 -0.193 0.000 0.937 108 V CB 2.216 33.991 31.823 -0.080 0.000 1.013 108 V HN 0.230 nan 8.190 nan 0.000 0.430 109 D N 2.440 122.937 120.400 0.161 0.000 2.277 109 D HA 0.269 4.909 4.640 -0.000 0.000 0.208 109 D C 0.794 177.125 176.300 0.051 0.000 0.962 109 D CA 1.783 55.858 54.000 0.125 0.000 0.865 109 D CB 0.852 41.691 40.800 0.065 0.000 0.939 109 D HN 1.023 nan 8.370 nan 0.000 0.510 110 G N -0.124 108.740 108.800 0.108 0.000 2.601 110 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 110 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 110 G C -1.668 173.373 174.900 0.234 0.000 1.456 110 G CA -0.712 44.519 45.100 0.218 0.000 0.804 110 G HN -0.006 nan 8.290 nan 0.000 0.499 111 I N 0.852 121.540 120.570 0.196 0.000 2.466 111 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 111 I C -0.224 175.833 176.117 -0.099 0.000 1.026 111 I CA -0.615 60.704 61.300 0.032 0.000 1.078 111 I CB 2.177 40.154 38.000 -0.039 0.000 1.249 111 I HN 0.203 nan 8.210 nan 0.000 0.429 112 M N 7.576 127.068 119.600 -0.180 0.000 2.072 112 M HA 0.446 4.925 4.480 -0.000 0.000 0.331 112 M C -1.044 175.173 176.300 -0.138 0.000 1.004 112 M CA -0.388 54.748 55.300 -0.272 0.000 0.952 112 M CB 1.862 34.269 32.600 -0.322 0.000 1.511 112 M HN 0.396 nan 8.290 nan 0.000 0.422 113 L N 4.630 125.743 121.223 -0.183 0.000 2.325 113 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 113 L C -1.081 175.687 176.870 -0.171 0.000 1.004 113 L CA -0.802 53.880 54.840 -0.262 0.000 0.823 113 L CB 1.506 43.144 42.059 -0.702 0.000 1.236 113 L HN 0.412 nan 8.230 nan 0.000 0.415 114 V N 6.228 126.148 119.914 0.009 0.000 2.364 114 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 114 V C 0.398 176.580 176.094 0.146 0.000 1.036 114 V CA -0.425 61.934 62.300 0.099 0.000 0.880 114 V CB 1.298 33.214 31.823 0.155 0.000 0.991 114 V HN 0.617 nan 8.190 nan 0.000 0.460 115 L N 6.676 127.962 121.223 0.105 0.000 2.379 115 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 115 L C -1.388 175.594 176.870 0.186 0.000 1.084 115 L CA -1.668 53.246 54.840 0.123 0.000 0.802 115 L CB 1.356 43.455 42.059 0.067 0.000 1.175 115 L HN 0.370 nan 8.230 nan 0.000 0.448 116 P HA -0.120 nan 4.420 nan 0.000 0.216 116 P C -0.435 176.990 177.300 0.207 0.000 1.153 116 P CA 1.136 64.344 63.100 0.179 0.000 0.848 116 P CB 0.260 32.022 31.700 0.103 0.000 0.787 117 E N -3.565 116.724 120.200 0.149 0.000 2.456 117 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 117 E C -1.166 175.520 176.600 0.143 0.000 1.034 117 E CA -1.050 55.443 56.400 0.153 0.000 0.846 117 E CB 0.057 29.842 29.700 0.142 0.000 1.460 117 E HN -0.171 nan 8.360 nan 0.000 0.463 118 Y N 1.810 122.142 120.300 0.054 0.000 2.745 118 Y HA 0.106 4.656 4.550 -0.000 0.000 0.335 118 Y C -0.389 175.528 175.900 0.029 0.000 1.212 118 Y CA 1.040 59.156 58.100 0.028 0.000 1.535 118 Y CB 0.285 38.751 38.460 0.010 0.000 1.220 118 Y HN 0.525 nan 8.280 nan 0.000 0.531 119 N N 3.815 122.457 118.700 -0.097 0.000 2.664 119 N HA 0.111 4.851 4.740 -0.000 0.000 0.268 119 N C -0.004 175.442 175.510 -0.106 0.000 1.222 119 N CA -0.147 52.895 53.050 -0.015 0.000 0.805 119 N CB 1.013 39.510 38.487 0.016 0.000 1.399 119 N HN 0.620 nan 8.380 nan 0.000 0.547 120 T N 2.400 116.889 114.554 -0.108 0.000 2.643 120 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 120 T C -1.162 173.403 174.700 -0.225 0.000 1.045 120 T CA 1.673 63.666 62.100 -0.177 0.000 1.155 120 T CB -0.621 68.161 68.868 -0.143 0.000 0.863 120 T HN 0.439 nan 8.240 nan 0.000 0.420 121 P HA -0.031 nan 4.420 nan 0.000 0.216 121 P C 1.602 178.920 177.300 0.029 0.000 1.150 121 P CA 0.635 63.606 63.100 -0.216 0.000 0.837 121 P CB -0.148 31.507 31.700 -0.075 0.000 0.786 122 L N -1.819 119.429 121.223 0.042 0.000 2.072 122 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 122 L C 2.443 179.405 176.870 0.152 0.000 1.079 122 L CA 1.515 56.421 54.840 0.110 0.000 0.752 122 L CB -1.454 40.652 42.059 0.078 0.000 0.906 122 L HN -0.107 nan 8.230 nan 0.000 0.436 123 Y N -0.672 119.607 120.300 -0.034 0.000 2.070 123 Y HA -0.363 4.186 4.550 -0.000 0.000 0.280 123 Y C 2.299 178.150 175.900 -0.081 0.000 1.148 123 Y CA 2.283 60.348 58.100 -0.059 0.000 1.125 123 Y CB -0.750 37.504 38.460 -0.344 0.000 0.975 123 Y HN 0.261 nan 8.280 nan 0.000 0.492 124 Y N 0.629 121.023 120.300 0.157 0.000 2.207 124 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 124 Y C 2.503 178.439 175.900 0.060 0.000 1.156 124 Y CA 1.880 60.029 58.100 0.081 0.000 1.182 124 Y CB -0.302 38.300 38.460 0.236 0.000 0.979 124 Y HN 0.102 nan 8.280 nan 0.000 0.521 125 K N -0.105 120.430 120.400 0.226 0.000 2.057 125 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 125 K C 1.936 178.779 176.600 0.406 0.000 1.050 125 K CA 1.278 57.700 56.287 0.226 0.000 0.935 125 K CB -0.272 32.225 32.500 -0.005 0.000 0.715 125 K HN 0.296 nan 8.250 nan 0.000 0.439 126 L N 0.658 122.100 121.223 0.365 0.000 2.068 126 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 126 L C 2.457 179.480 176.870 0.255 0.000 1.076 126 L CA 0.887 55.947 54.840 0.367 0.000 0.753 126 L CB -0.296 41.915 42.059 0.254 0.000 0.910 126 L HN 0.019 nan 8.230 nan 0.000 0.439 127 K N 0.748 121.110 120.400 -0.065 0.000 2.009 127 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 127 K C 2.315 178.784 176.600 -0.218 0.000 1.049 127 K CA 2.223 58.185 56.287 -0.541 0.000 0.929 127 K CB -0.714 30.995 32.500 -1.319 0.000 0.714 127 K HN 0.316 nan 8.250 nan 0.000 0.440 128 S N -0.688 114.970 115.700 -0.070 0.000 2.374 128 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 128 S C 2.197 176.755 174.600 -0.070 0.000 1.037 128 S CA 1.396 59.599 58.200 0.005 0.000 1.024 128 S CB -0.989 62.311 63.200 0.167 0.000 0.861 128 S HN 0.462 nan 8.310 nan 0.000 0.456 129 Y N 1.948 122.099 120.300 -0.249 0.000 2.181 129 Y HA 0.071 4.621 4.550 -0.000 0.000 0.288 129 Y C 2.044 177.738 175.900 -0.345 0.000 1.146 129 Y CA 1.439 59.163 58.100 -0.626 0.000 1.164 129 Y CB -0.439 37.637 38.460 -0.640 0.000 0.982 129 Y HN 0.271 nan 8.280 nan 0.000 0.515 130 L N -0.591 120.503 121.223 -0.215 0.000 2.056 130 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 130 L C 2.412 179.128 176.870 -0.256 0.000 1.078 130 L CA 1.265 55.960 54.840 -0.243 0.000 0.749 130 L CB -0.516 41.548 42.059 0.009 0.000 0.901 130 L HN 0.225 nan 8.230 nan 0.000 0.433 131 I N 0.756 121.186 120.570 -0.234 0.000 2.194 131 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 131 I C 1.712 177.631 176.117 -0.331 0.000 1.093 131 I CA 1.852 62.993 61.300 -0.264 0.000 1.355 131 I CB -0.495 37.308 38.000 -0.328 0.000 1.046 131 I HN 0.489 nan 8.210 nan 0.000 0.413 132 N N -0.132 118.358 118.700 -0.350 0.000 2.571 132 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 132 N C 1.216 176.531 175.510 -0.325 0.000 1.154 132 N CA 0.927 53.780 53.050 -0.327 0.000 0.907 132 N CB -0.061 38.261 38.487 -0.274 0.000 0.977 132 N HN 0.262 nan 8.380 nan 0.000 0.449 133 S N -0.604 114.882 115.700 -0.357 0.000 2.931 133 S HA 0.356 4.826 4.470 -0.000 0.000 0.251 133 S C 0.285 174.760 174.600 -0.208 0.000 1.078 133 S CA -0.346 57.661 58.200 -0.321 0.000 0.835 133 S CB 0.879 63.794 63.200 -0.475 0.000 0.798 133 S HN 0.255 nan 8.310 nan 0.000 0.495 134 I N 1.583 122.045 120.570 -0.179 0.000 2.800 134 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 134 I C -3.191 172.892 176.117 -0.056 0.000 1.538 134 I CA -2.402 58.836 61.300 -0.104 0.000 1.010 134 I CB 2.195 40.137 38.000 -0.096 0.000 1.381 134 I HN -0.079 nan 8.210 nan 0.000 0.462 135 P HA 0.166 nan 4.420 nan 0.000 0.265 135 P C -1.417 175.984 177.300 0.168 0.000 1.193 135 P CA 0.109 63.224 63.100 0.026 0.000 0.765 135 P CB 0.580 32.250 31.700 -0.051 0.000 0.823 136 S N 1.547 117.362 115.700 0.192 0.000 2.564 136 S HA 0.682 5.151 4.470 -0.000 0.000 0.274 136 S C -1.368 173.346 174.600 0.190 0.000 1.124 136 S CA -0.736 57.602 58.200 0.230 0.000 0.869 136 S CB 2.040 65.377 63.200 0.228 0.000 1.105 136 S HN 0.257 nan 8.310 nan 0.000 0.472 137 Q N 1.273 121.118 119.800 0.074 0.000 2.275 137 Q HA 0.597 4.937 4.340 -0.000 0.000 0.266 137 Q C -2.006 174.130 176.000 0.227 0.000 1.002 137 Q CA -0.456 55.347 55.803 0.000 0.000 0.761 137 Q CB 0.936 29.412 28.738 -0.436 0.000 1.255 137 Q HN 0.735 nan 8.270 nan 0.000 0.446 138 F N 3.000 122.918 119.950 -0.055 0.000 2.408 138 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 138 F C 0.414 176.235 175.800 0.036 0.000 1.082 138 F CA -0.998 57.008 58.000 0.009 0.000 1.032 138 F CB 1.437 40.501 39.000 0.107 0.000 1.259 138 F HN 0.325 nan 8.300 nan 0.000 0.503 139 M N 0.876 120.622 119.600 0.244 0.000 2.578 139 M HA 0.404 4.884 4.480 -0.000 0.000 0.276 139 M C -1.265 175.170 176.300 0.223 0.000 1.245 139 M CA -0.618 54.834 55.300 0.253 0.000 0.871 139 M CB 3.300 36.052 32.600 0.253 0.000 1.722 139 M HN 0.428 nan 8.290 nan 0.000 0.473 140 R N 0.465 121.106 120.500 0.235 0.000 2.343 140 R HA 0.276 4.616 4.340 -0.000 0.000 0.320 140 R C -0.008 176.377 176.300 0.142 0.000 0.956 140 R CA -0.515 55.696 56.100 0.184 0.000 0.836 140 R CB 1.418 31.824 30.300 0.177 0.000 1.151 140 R HN 0.702 nan 8.270 nan 0.000 0.450 141 Y N 3.946 124.275 120.300 0.048 0.000 2.128 141 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 141 Y C 1.909 177.803 175.900 -0.011 0.000 1.154 141 Y CA 2.474 60.577 58.100 0.004 0.000 1.149 141 Y CB 0.104 38.570 38.460 0.010 0.000 0.976 141 Y HN 0.687 nan 8.280 nan 0.000 0.505 142 D N -0.429 119.919 120.400 -0.087 0.000 2.310 142 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 142 D C 1.822 178.023 176.300 -0.166 0.000 0.965 142 D CA 1.097 54.996 54.000 -0.168 0.000 0.879 142 D CB -0.585 40.232 40.800 0.029 0.000 0.921 142 D HN 0.479 nan 8.370 nan 0.000 0.510 143 I N 0.393 120.891 120.570 -0.119 0.000 3.228 143 I HA 0.109 4.279 4.170 -0.000 0.000 0.279 143 I C 0.757 176.751 176.117 -0.205 0.000 1.221 143 I CA -0.137 61.108 61.300 -0.091 0.000 1.458 143 I CB -0.004 38.015 38.000 0.033 0.000 1.105 143 I HN -0.066 nan 8.210 nan 0.000 0.445 144 L N 0.921 121.950 121.223 -0.324 0.000 2.506 144 L HA 0.116 4.456 4.340 -0.000 0.000 0.281 144 L C 0.387 177.089 176.870 -0.280 0.000 1.228 144 L CA 0.328 54.922 54.840 -0.409 0.000 0.850 144 L CB -0.162 41.667 42.059 -0.384 0.000 1.110 144 L HN 0.316 nan 8.230 nan 0.000 0.496 145 S N 0.694 116.258 115.700 -0.227 0.000 2.537 145 S HA 0.233 4.703 4.470 -0.000 0.000 0.271 145 S C 0.277 174.827 174.600 -0.085 0.000 1.148 145 S CA -0.965 57.157 58.200 -0.129 0.000 0.868 145 S CB 1.507 64.658 63.200 -0.081 0.000 1.115 145 S HN 0.611 nan 8.310 nan 0.000 0.461 146 N N 1.526 120.191 118.700 -0.057 0.000 2.094 146 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 146 N C 1.784 177.294 175.510 -0.001 0.000 1.023 146 N CA 1.545 54.577 53.050 -0.030 0.000 0.857 146 N CB -0.421 38.052 38.487 -0.023 0.000 1.013 146 N HN 0.743 nan 8.380 nan 0.000 0.426 147 R N 0.673 121.185 120.500 0.021 0.000 2.096 147 R HA 0.010 4.349 4.340 -0.000 0.000 0.235 147 R C 0.901 177.292 176.300 0.152 0.000 1.127 147 R CA 1.144 57.287 56.100 0.072 0.000 0.968 147 R CB 0.059 30.402 30.300 0.072 0.000 0.861 147 R HN 0.284 nan 8.270 nan 0.000 0.440 148 N N 0.241 119.028 118.700 0.146 0.000 2.254 148 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 148 N C 1.369 177.033 175.510 0.257 0.000 1.107 148 N CA 0.045 53.271 53.050 0.294 0.000 0.869 148 N CB 0.370 38.987 38.487 0.217 0.000 0.983 148 N HN 0.125 nan 8.380 nan 0.000 0.487 149 L N 1.860 123.138 121.223 0.093 0.000 2.042 149 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 149 L C 2.569 179.509 176.870 0.117 0.000 1.076 149 L CA 1.765 56.650 54.840 0.075 0.000 0.749 149 L CB -1.094 40.961 42.059 -0.007 0.000 0.893 149 L HN 0.229 nan 8.230 nan 0.000 0.432 150 T N -3.249 111.283 114.554 -0.037 0.000 2.720 150 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 150 T C 1.777 176.452 174.700 -0.043 0.000 1.037 150 T CA 1.747 63.775 62.100 -0.120 0.000 1.144 150 T CB -1.034 67.637 68.868 -0.328 0.000 0.864 150 T HN 0.248 nan 8.240 nan 0.000 0.444 151 F N 0.252 120.295 119.950 0.155 0.000 2.206 151 F HA 0.151 4.678 4.527 -0.000 0.000 0.298 151 F C 2.445 178.377 175.800 0.220 0.000 1.090 151 F CA 0.210 58.310 58.000 0.166 0.000 1.323 151 F CB -1.056 38.028 39.000 0.140 0.000 1.028 151 F HN 0.103 nan 8.300 nan 0.000 0.492 152 Y N 0.843 121.317 120.300 0.290 0.000 2.070 152 Y HA -0.262 4.287 4.550 -0.000 0.000 0.280 152 Y C 2.421 178.430 175.900 0.181 0.000 1.148 152 Y CA 1.848 60.070 58.100 0.204 0.000 1.125 152 Y CB -0.670 37.875 38.460 0.142 0.000 0.975 152 Y HN -0.143 nan 8.280 nan 0.000 0.492 153 V N 0.591 120.699 119.914 0.324 0.000 2.343 153 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 153 V C 2.110 178.345 176.094 0.234 0.000 1.051 153 V CA 2.189 64.623 62.300 0.224 0.000 1.036 153 V CB -0.671 31.288 31.823 0.227 0.000 0.654 153 V HN 0.460 nan 8.190 nan 0.000 0.451 154 D N -0.161 120.419 120.400 0.300 0.000 2.123 154 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 154 D C 2.064 178.722 176.300 0.596 0.000 0.992 154 D CA 1.448 55.742 54.000 0.491 0.000 0.833 154 D CB -0.212 40.855 40.800 0.446 0.000 0.954 154 D HN 0.533 nan 8.370 nan 0.000 0.455 155 N N 0.269 119.219 118.700 0.416 0.000 2.106 155 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 155 N C 2.096 177.643 175.510 0.063 0.000 1.029 155 N CA 0.265 53.477 53.050 0.270 0.000 0.848 155 N CB 0.001 38.613 38.487 0.209 0.000 1.007 155 N HN 0.003 nan 8.380 nan 0.000 0.423 156 L N 1.661 122.867 121.223 -0.028 0.000 2.043 156 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 156 L C 2.002 178.837 176.870 -0.057 0.000 1.075 156 L CA 1.376 56.154 54.840 -0.103 0.000 0.752 156 L CB -0.284 41.656 42.059 -0.197 0.000 0.891 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 L N -2.045 119.179 121.223 0.001 0.000 2.201 157 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 157 L C 2.355 178.932 176.870 -0.488 0.000 1.105 157 L CA 0.474 55.229 54.840 -0.141 0.000 0.775 157 L CB -0.520 41.540 42.059 0.002 0.000 0.913 157 L HN 0.127 nan 8.230 nan 0.000 0.440 158 V N 0.714 120.448 119.914 -0.299 0.000 2.255 158 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 158 V C 2.610 178.394 176.094 -0.515 0.000 1.051 158 V CA 2.413 64.409 62.300 -0.507 0.000 1.018 158 V CB -0.762 30.842 31.823 -0.365 0.000 0.641 158 V HN 0.680 nan 8.190 nan 0.000 0.445 159 Q N -0.939 118.692 119.800 -0.282 0.000 2.123 159 Q HA -0.195 4.145 4.340 -0.000 0.000 0.199 159 Q C 2.208 178.092 176.000 -0.193 0.000 0.966 159 Q CA 1.829 57.505 55.803 -0.212 0.000 0.845 159 Q CB -0.537 28.131 28.738 -0.117 0.000 0.907 159 Q HN 0.505 nan 8.270 nan 0.000 0.439 160 F N 1.788 121.534 119.950 -0.340 0.000 2.146 160 F HA -0.072 4.454 4.527 -0.000 0.000 0.298 160 F C 1.993 177.561 175.800 -0.387 0.000 1.096 160 F CA 0.662 58.481 58.000 -0.302 0.000 1.275 160 F CB -0.284 38.580 39.000 -0.227 0.000 1.008 160 F HN -0.096 nan 8.300 nan 0.000 0.480 161 V N -0.486 119.046 119.914 -0.637 0.000 2.332 161 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 161 V C 2.486 178.193 176.094 -0.645 0.000 1.055 161 V CA 2.098 63.931 62.300 -0.777 0.000 1.038 161 V CB -1.032 30.113 31.823 -1.128 0.000 0.651 161 V HN 0.334 nan 8.190 nan 0.000 0.450 162 S N -0.395 114.929 115.700 -0.627 0.000 2.356 162 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 162 S C 1.953 176.348 174.600 -0.342 0.000 1.032 162 S CA 1.556 59.458 58.200 -0.497 0.000 1.005 162 S CB -0.301 62.673 63.200 -0.375 0.000 0.867 162 S HN 0.602 nan 8.310 nan 0.000 0.449 163 K N 0.907 121.108 120.400 -0.332 0.000 2.209 163 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 163 K C 1.570 177.995 176.600 -0.292 0.000 1.048 163 K CA 0.818 56.947 56.287 -0.263 0.000 0.940 163 K CB -0.309 32.105 32.500 -0.143 0.000 0.729 163 K HN 0.323 nan 8.250 nan 0.000 0.451 164 L N -0.289 120.674 121.223 -0.432 0.000 2.610 164 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 164 L C 1.152 177.857 176.870 -0.276 0.000 1.149 164 L CA 0.492 55.090 54.840 -0.403 0.000 0.872 164 L CB -0.098 41.626 42.059 -0.559 0.000 0.992 164 L HN 0.464 nan 8.230 nan 0.000 0.447 165 G N -0.551 108.100 108.800 -0.249 0.000 2.159 165 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 165 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 165 G C 0.517 175.312 174.900 -0.176 0.000 0.986 165 G CA -0.279 44.720 45.100 -0.168 0.000 0.651 165 G HN 0.504 nan 8.290 nan 0.000 0.523 166 G N -0.411 108.222 108.800 -0.279 0.000 2.599 166 G HA2 0.543 4.503 3.960 -0.000 0.000 0.264 166 G HA3 0.543 4.503 3.960 -0.000 0.000 0.264 166 G C -0.146 174.507 174.900 -0.411 0.000 1.200 166 G CA -0.442 44.483 45.100 -0.292 0.000 0.896 166 G HN 0.353 nan 8.290 nan 0.000 0.536 167 K N 2.099 122.289 120.400 -0.349 0.000 2.527 167 K HA 0.231 4.551 4.320 -0.000 0.000 0.240 167 K C -1.944 174.326 176.600 -0.551 0.000 0.989 167 K CA -1.527 54.437 56.287 -0.538 0.000 0.985 167 K CB 2.794 35.392 32.500 0.163 0.000 1.221 167 K HN 0.133 nan 8.250 nan 0.000 0.458 168 P HA -0.165 nan 4.420 nan 0.000 0.215 168 P C -0.805 176.484 177.300 -0.018 0.000 1.157 168 P CA 1.354 64.112 63.100 -0.570 0.000 0.874 168 P CB 0.082 30.942 31.700 -1.400 0.000 0.790 169 W N -1.709 119.651 121.300 0.100 0.000 3.153 169 W HA 0.581 5.240 4.660 -0.001 0.000 0.316 169 W C -1.674 175.068 176.519 0.371 0.000 1.255 169 W CA -1.294 56.196 57.345 0.242 0.000 1.192 169 W CB 0.147 29.669 29.460 0.104 0.000 1.400 169 W HN -0.194 nan 8.180 nan 0.000 0.568 170 I N -0.305 120.493 120.570 0.380 0.000 2.957 170 I HA 0.714 4.883 4.170 -0.000 0.000 0.310 170 I C -0.641 175.661 176.117 0.308 0.000 1.063 170 I CA -1.818 59.614 61.300 0.221 0.000 1.033 170 I CB 1.861 39.751 38.000 -0.182 0.000 1.230 170 I HN 0.494 nan 8.210 nan 0.000 0.447 171 L N 2.506 123.865 121.223 0.225 0.000 2.360 171 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 171 L C 0.099 176.979 176.870 0.017 0.000 1.121 171 L CA 0.100 55.035 54.840 0.158 0.000 0.845 171 L CB -0.303 41.805 42.059 0.081 0.000 1.143 171 L HN 0.599 nan 8.230 nan 0.000 0.452 172 N N 2.677 121.365 118.700 -0.022 0.000 2.400 172 N HA 0.240 4.980 4.740 -0.000 0.000 0.267 172 N C -0.557 174.845 175.510 -0.180 0.000 1.208 172 N CA -0.299 52.703 53.050 -0.079 0.000 0.951 172 N CB 0.566 39.010 38.487 -0.072 0.000 1.227 172 N HN 0.393 nan 8.380 nan 0.000 0.488 173 V N -0.481 119.337 119.914 -0.159 0.000 3.046 173 V HA 0.450 4.570 4.120 -0.000 0.000 0.316 173 V C -0.091 175.937 176.094 -0.110 0.000 1.104 173 V CA -1.176 60.982 62.300 -0.236 0.000 1.006 173 V CB 1.912 33.615 31.823 -0.201 0.000 1.058 173 V HN 0.319 nan 8.190 nan 0.000 0.440 174 D N 3.238 123.588 120.400 -0.084 0.000 2.358 174 D HA 0.279 4.919 4.640 -0.000 0.000 0.258 174 D C -1.253 175.049 176.300 0.004 0.000 1.223 174 D CA -1.948 52.038 54.000 -0.025 0.000 0.886 174 D CB 1.715 42.513 40.800 -0.004 0.000 1.120 174 D HN 0.480 nan 8.370 nan 0.000 0.482 175 P HA -0.107 nan 4.420 nan 0.000 0.228 175 P C 0.491 177.806 177.300 0.024 0.000 1.151 175 P CA 0.662 63.771 63.100 0.015 0.000 0.770 175 P CB 0.526 32.228 31.700 0.003 0.000 0.786 176 E N -0.063 120.153 120.200 0.026 0.000 2.478 176 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 176 E C 0.550 177.181 176.600 0.051 0.000 1.045 176 E CA 0.481 56.901 56.400 0.034 0.000 0.868 176 E CB 0.252 29.970 29.700 0.029 0.000 0.885 176 E HN 0.450 nan 8.360 nan 0.000 0.505 177 K N -0.204 120.228 120.400 0.054 0.000 2.267 177 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 177 K C 0.340 176.984 176.600 0.074 0.000 0.954 177 K CA -0.129 56.195 56.287 0.061 0.000 0.824 177 K CB 2.262 34.798 32.500 0.060 0.000 1.167 177 K HN 0.066 nan 8.250 nan 0.000 0.431 178 G N 0.825 109.661 108.800 0.059 0.000 2.681 178 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 178 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 178 G C -0.728 174.226 174.900 0.090 0.000 1.353 178 G CA -0.760 44.385 45.100 0.075 0.000 0.872 178 G HN 0.494 nan 8.290 nan 0.000 0.557 179 S N 0.358 116.119 115.700 0.102 0.000 2.610 179 S HA 0.486 4.955 4.470 -0.000 0.000 0.273 179 S C 0.978 175.665 174.600 0.146 0.000 1.274 179 S CA -0.037 58.232 58.200 0.115 0.000 1.023 179 S CB 1.606 64.859 63.200 0.088 0.000 0.962 179 S HN 0.563 nan 8.310 nan 0.000 0.523 180 D N 1.057 121.564 120.400 0.177 0.000 2.117 180 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 180 D C 0.845 177.340 176.300 0.325 0.000 0.982 180 D CA 1.193 55.364 54.000 0.284 0.000 0.828 180 D CB -0.023 40.968 40.800 0.318 0.000 0.967 180 D HN 0.645 nan 8.370 nan 0.000 0.464 181 I N -2.547 118.099 120.570 0.126 0.000 2.769 181 I HA 0.483 4.653 4.170 -0.000 0.000 0.298 181 I C -1.348 174.732 176.117 -0.062 0.000 1.128 181 I CA -1.195 60.072 61.300 -0.056 0.000 1.031 181 I CB 2.307 40.063 38.000 -0.406 0.000 1.235 181 I HN -0.388 nan 8.210 nan 0.000 0.423 182 I N 5.298 125.819 120.570 -0.082 0.000 2.433 182 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 182 I C -0.357 175.709 176.117 -0.085 0.000 1.001 182 I CA -0.360 60.851 61.300 -0.147 0.000 1.119 182 I CB 1.806 39.623 38.000 -0.305 0.000 1.289 182 I HN 0.428 nan 8.210 nan 0.000 0.438 183 I N 5.262 125.776 120.570 -0.093 0.000 2.328 183 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 183 I C 0.637 176.789 176.117 0.058 0.000 1.012 183 I CA -0.462 60.832 61.300 -0.010 0.000 1.195 183 I CB 1.291 39.262 38.000 -0.049 0.000 1.350 183 I HN 0.711 nan 8.210 nan 0.000 0.464 184 G N 3.744 112.660 108.800 0.194 0.000 2.339 184 G HA2 0.493 4.453 3.960 -0.000 0.000 0.287 184 G HA3 0.493 4.453 3.960 -0.000 0.000 0.287 184 G C -0.458 174.656 174.900 0.357 0.000 1.163 184 G CA -0.011 45.249 45.100 0.266 0.000 0.872 184 G HN 0.519 nan 8.290 nan 0.000 0.464 185 T N 0.076 114.792 114.554 0.270 0.000 2.816 185 T HA 0.833 5.182 4.350 -0.000 0.000 0.299 185 T C 0.301 174.741 174.700 -0.433 0.000 1.230 185 T CA 0.853 62.886 62.100 -0.111 0.000 1.007 185 T CB 1.486 70.290 68.868 -0.107 0.000 1.289 185 T HN 1.859 nan 8.240 nan 0.000 0.508 186 G N 0.820 109.062 108.800 -0.931 0.000 2.292 186 G HA2 0.584 4.544 3.960 -0.000 0.000 0.194 186 G HA3 0.584 4.544 3.960 -0.000 0.000 0.194 186 G C -1.092 173.300 174.900 -0.845 0.000 1.329 186 G CA 0.119 44.851 45.100 -0.613 0.000 1.100 186 G HN 1.644 nan 8.290 nan 0.000 0.470 187 A N -2.025 120.481 122.820 -0.522 0.000 2.586 187 A HA 0.898 5.218 4.320 -0.000 0.000 0.290 187 A C -0.866 176.560 177.584 -0.263 0.000 1.086 187 A CA 0.529 52.315 52.037 -0.419 0.000 0.665 187 A CB 1.377 20.157 19.000 -0.367 0.000 1.279 187 A HN 1.600 nan 8.150 nan 0.000 0.423 188 T N 1.642 115.907 114.554 -0.481 0.000 2.949 188 T HA 0.402 4.752 4.350 -0.000 0.000 0.300 188 T C -0.483 174.028 174.700 -0.316 0.000 0.988 188 T CA -0.489 61.395 62.100 -0.359 0.000 0.993 188 T CB 0.876 69.541 68.868 -0.338 0.000 0.984 188 T HN 0.615 nan 8.240 nan 0.000 0.442 189 R N 2.609 122.999 120.500 -0.183 0.000 2.489 189 R HA 0.232 4.572 4.340 -0.000 0.000 0.287 189 R C 1.531 177.818 176.300 -0.022 0.000 1.053 189 R CA -0.121 55.917 56.100 -0.104 0.000 1.036 189 R CB 0.388 30.629 30.300 -0.098 0.000 0.966 189 R HN 0.732 nan 8.270 nan 0.000 0.432 190 I N -1.647 118.937 120.570 0.024 0.000 3.783 190 I HA 0.147 4.316 4.170 -0.000 0.000 0.310 190 I C -0.362 175.760 176.117 0.008 0.000 1.274 190 I CA 0.040 61.373 61.300 0.055 0.000 1.294 190 I CB -0.007 38.063 38.000 0.117 0.000 1.051 190 I HN 0.582 nan 8.210 nan 0.000 0.435 191 D N -0.900 119.494 120.400 -0.009 0.000 2.992 191 D HA 0.111 4.751 4.640 -0.000 0.000 0.349 191 D C -0.235 176.050 176.300 -0.024 0.000 1.393 191 D CA -0.648 53.340 54.000 -0.019 0.000 0.887 191 D CB 0.072 40.857 40.800 -0.025 0.000 1.447 191 D HN -0.126 nan 8.370 nan 0.000 0.524 192 N N -1.316 117.370 118.700 -0.023 0.000 2.453 192 N HA 0.039 4.779 4.740 -0.000 0.000 0.183 192 N C 1.026 176.520 175.510 -0.026 0.000 1.041 192 N CA 1.010 54.045 53.050 -0.024 0.000 0.900 192 N CB 0.306 38.782 38.487 -0.019 0.000 0.961 192 N HN 0.207 nan 8.380 nan 0.000 0.443 193 V N -0.664 119.235 119.914 -0.024 0.000 3.137 193 V HA 0.124 4.244 4.120 -0.000 0.000 0.236 193 V C -0.027 176.054 176.094 -0.021 0.000 1.260 193 V CA 0.278 62.566 62.300 -0.020 0.000 1.244 193 V CB 0.144 31.959 31.823 -0.014 0.000 1.016 193 V HN 0.163 nan 8.190 nan 0.000 0.477 194 N N 1.166 119.855 118.700 -0.018 0.000 2.487 194 N HA 0.641 5.381 4.740 -0.000 0.000 0.292 194 N C -0.949 174.557 175.510 -0.006 0.000 1.108 194 N CA -0.423 52.622 53.050 -0.009 0.000 0.956 194 N CB 1.716 40.203 38.487 0.000 0.000 1.176 194 N HN 0.257 nan 8.380 nan 0.000 0.484 195 L N -1.710 119.514 121.223 0.002 0.000 2.510 195 L HA 0.806 5.146 4.340 -0.000 0.000 0.252 195 L C -1.484 175.433 176.870 0.078 0.000 1.091 195 L CA -1.237 53.591 54.840 -0.020 0.000 0.888 195 L CB 0.726 42.706 42.059 -0.132 0.000 1.507 195 L HN 0.551 nan 8.230 nan 0.000 0.407 196 F N -2.044 117.920 119.950 0.022 0.000 2.601 196 F HA 0.868 5.394 4.527 -0.000 0.000 0.309 196 F C -0.746 175.115 175.800 0.101 0.000 1.089 196 F CA -1.249 56.778 58.000 0.045 0.000 0.940 196 F CB 0.977 40.020 39.000 0.071 0.000 1.273 196 F HN 0.692 nan 8.300 nan 0.000 0.450 197 C N 2.875 122.248 119.300 0.122 0.000 2.398 197 C HA 0.817 5.277 4.460 -0.000 0.000 0.364 197 C C -0.323 174.795 174.990 0.213 0.000 1.219 197 C CA -0.612 58.416 59.018 0.016 0.000 2.312 197 C CB 0.333 28.122 27.740 0.082 0.000 2.428 197 C HN 0.781 nan 8.230 nan 0.000 0.564 198 F N -0.125 119.915 119.950 0.150 0.000 2.613 198 F HA 0.871 5.398 4.527 -0.000 0.000 0.314 198 F C -0.375 175.496 175.800 0.119 0.000 1.075 198 F CA -1.260 56.858 58.000 0.196 0.000 0.945 198 F CB 1.188 40.322 39.000 0.223 0.000 1.310 198 F HN 0.708 nan 8.300 nan 0.000 0.467 199 A N 3.175 126.187 122.820 0.321 0.000 2.465 199 A HA 0.785 5.105 4.320 -0.000 0.000 0.292 199 A C -1.457 176.269 177.584 0.236 0.000 1.041 199 A CA -0.683 51.482 52.037 0.214 0.000 0.718 199 A CB 1.334 20.378 19.000 0.072 0.000 1.266 199 A HN 0.832 nan 8.150 nan 0.000 0.403 200 M N 2.748 122.479 119.600 0.219 0.000 2.263 200 M HA 0.412 4.892 4.480 -0.000 0.000 0.295 200 M C -1.100 175.186 176.300 -0.023 0.000 1.028 200 M CA -0.755 54.590 55.300 0.075 0.000 0.921 200 M CB 2.211 34.844 32.600 0.056 0.000 1.601 200 M HN 0.351 nan 8.290 nan 0.000 0.440 201 V N 3.491 123.303 119.914 -0.171 0.000 2.439 201 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 201 V C -0.796 175.046 176.094 -0.420 0.000 1.039 201 V CA -0.218 61.939 62.300 -0.239 0.000 0.913 201 V CB 1.088 32.703 31.823 -0.346 0.000 0.983 201 V HN 0.607 nan 8.190 nan 0.000 0.460 202 F N 2.640 122.481 119.950 -0.182 0.000 2.546 202 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 202 F C 0.306 176.028 175.800 -0.129 0.000 1.076 202 F CA -0.842 57.073 58.000 -0.141 0.000 0.928 202 F CB 1.911 40.820 39.000 -0.152 0.000 1.189 202 F HN 0.313 nan 8.300 nan 0.000 0.465 203 K N 1.855 122.349 120.400 0.157 0.000 2.202 203 K HA 0.124 4.443 4.320 -0.000 0.000 0.264 203 K C 1.058 177.771 176.600 0.189 0.000 1.010 203 K CA -0.417 56.012 56.287 0.235 0.000 0.940 203 K CB 0.900 33.597 32.500 0.327 0.000 0.983 203 K HN 0.770 nan 8.250 nan 0.000 0.475 204 K N 1.262 121.771 120.400 0.182 0.000 2.360 204 K HA -0.154 4.165 4.320 -0.000 0.000 0.201 204 K C 0.520 177.180 176.600 0.102 0.000 1.046 204 K CA 1.751 58.114 56.287 0.127 0.000 0.945 204 K CB -0.044 32.535 32.500 0.131 0.000 0.750 204 K HN 0.611 nan 8.250 nan 0.000 0.464 205 D N -0.102 120.360 120.400 0.104 0.000 2.328 205 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 205 D C 1.149 177.477 176.300 0.048 0.000 1.066 205 D CA 0.610 54.649 54.000 0.064 0.000 0.861 205 D CB 0.283 41.111 40.800 0.047 0.000 0.912 205 D HN 0.430 nan 8.370 nan 0.000 0.521 206 G N 0.140 108.965 108.800 0.041 0.000 2.175 206 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.244 206 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.244 206 G C 0.450 175.334 174.900 -0.026 0.000 0.982 206 G CA 0.336 45.407 45.100 -0.048 0.000 0.641 206 G HN 0.778 nan 8.290 nan 0.000 0.527 207 T N -1.044 113.534 114.554 0.041 0.000 2.851 207 T HA 0.592 4.942 4.350 -0.000 0.000 0.298 207 T C 0.649 175.373 174.700 0.039 0.000 0.977 207 T CA -0.058 62.040 62.100 -0.005 0.000 1.126 207 T CB 1.594 70.542 68.868 0.135 0.000 0.916 207 T HN 0.535 nan 8.240 nan 0.000 0.529 208 M N 4.638 124.170 119.600 -0.114 0.000 2.227 208 M HA 0.223 4.703 4.480 -0.000 0.000 0.349 208 M C 0.159 176.343 176.300 -0.192 0.000 1.443 208 M CA -0.319 54.711 55.300 -0.449 0.000 1.110 208 M CB 0.128 32.511 32.600 -0.361 0.000 1.773 208 M HN 0.769 nan 8.290 nan 0.000 0.463 209 L N 5.710 126.816 121.223 -0.195 0.000 2.249 209 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 209 L C 0.402 177.377 176.870 0.175 0.000 1.090 209 L CA 0.230 55.079 54.840 0.015 0.000 0.802 209 L CB 0.080 42.131 42.059 -0.013 0.000 0.947 209 L HN 0.697 nan 8.230 nan 0.000 0.453 210 W N 0.255 121.466 121.300 -0.148 0.000 3.464 210 W HA 0.259 4.919 4.660 -0.000 0.000 0.292 210 W C -1.913 174.570 176.519 -0.060 0.000 1.262 210 W CA -0.869 56.450 57.345 -0.044 0.000 1.202 210 W CB 1.827 31.296 29.460 0.014 0.000 1.334 210 W HN -0.108 nan 8.180 nan 0.000 0.561 211 N N 2.460 121.131 118.700 -0.049 0.000 2.287 211 N HA 0.379 5.118 4.740 -0.000 0.000 0.289 211 N C -1.831 173.777 175.510 0.164 0.000 1.066 211 N CA -0.124 52.984 53.050 0.097 0.000 0.841 211 N CB 2.220 40.761 38.487 0.090 0.000 1.599 211 N HN 0.191 nan 8.380 nan 0.000 0.476 212 E N 2.226 122.575 120.200 0.249 0.000 2.272 212 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 212 E C -0.833 175.932 176.600 0.275 0.000 0.877 212 E CA -0.607 55.946 56.400 0.254 0.000 0.755 212 E CB 2.186 32.040 29.700 0.256 0.000 1.192 212 E HN 0.696 nan 8.360 nan 0.000 0.422 213 I N -1.232 119.496 120.570 0.262 0.000 2.608 213 I HA 0.539 4.708 4.170 -0.000 0.000 0.295 213 I C 0.216 176.481 176.117 0.248 0.000 1.049 213 I CA -0.752 60.735 61.300 0.312 0.000 1.063 213 I CB 2.084 40.268 38.000 0.307 0.000 1.248 213 I HN 0.377 nan 8.210 nan 0.000 0.424 214 S N 4.875 120.746 115.700 0.285 0.000 2.624 214 S HA 0.602 5.072 4.470 -0.000 0.000 0.263 214 S C -2.245 172.427 174.600 0.121 0.000 1.287 214 S CA -0.853 57.472 58.200 0.209 0.000 0.990 214 S CB 0.205 63.527 63.200 0.204 0.000 0.950 214 S HN 0.675 nan 8.310 nan 0.000 0.561 215 P HA 0.267 nan 4.420 nan 0.000 0.273 215 P C -0.374 176.893 177.300 -0.056 0.000 1.250 215 P CA -0.539 62.543 63.100 -0.031 0.000 0.793 215 P CB 0.136 31.799 31.700 -0.062 0.000 1.011 216 I N 0.349 120.904 120.570 -0.025 0.000 2.556 216 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 216 I C 0.803 176.866 176.117 -0.090 0.000 1.114 216 I CA 0.236 61.536 61.300 0.000 0.000 1.418 216 I CB 0.290 38.300 38.000 0.016 0.000 1.394 216 I HN 0.141 nan 8.210 nan 0.000 0.552 217 V N 1.782 121.636 119.914 -0.100 0.000 3.160 217 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 217 V C -0.030 176.033 176.094 -0.052 0.000 1.181 217 V CA -0.795 61.417 62.300 -0.146 0.000 1.047 217 V CB 1.610 33.219 31.823 -0.357 0.000 1.068 217 V HN 0.743 nan 8.190 nan 0.000 0.441 218 T N -1.216 113.325 114.554 -0.021 0.000 2.874 218 T HA 0.341 4.690 4.350 -0.000 0.000 0.281 218 T C 1.136 175.853 174.700 0.029 0.000 0.994 218 T CA 0.390 62.492 62.100 0.004 0.000 1.015 218 T CB 1.098 69.974 68.868 0.012 0.000 1.028 218 T HN 0.879 nan 8.240 nan 0.000 0.523 219 S N 1.111 116.822 115.700 0.018 0.000 2.402 219 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 219 S C 2.338 176.992 174.600 0.089 0.000 1.030 219 S CA 1.582 59.801 58.200 0.031 0.000 1.003 219 S CB -0.801 62.394 63.200 -0.008 0.000 0.813 219 S HN 0.979 nan 8.310 nan 0.000 0.477 220 S N 1.464 117.206 115.700 0.071 0.000 2.469 220 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 220 S C 1.155 175.821 174.600 0.111 0.000 0.998 220 S CA 0.754 59.002 58.200 0.080 0.000 0.957 220 S CB -0.328 62.905 63.200 0.055 0.000 0.764 220 S HN 0.613 nan 8.310 nan 0.000 0.514 221 E N -0.461 119.827 120.200 0.146 0.000 2.476 221 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 221 E C 0.874 177.636 176.600 0.271 0.000 1.029 221 E CA -0.227 56.301 56.400 0.214 0.000 0.896 221 E CB -0.072 29.790 29.700 0.270 0.000 1.012 221 E HN 0.678 nan 8.360 nan 0.000 0.475 222 Y N 1.580 121.929 120.300 0.082 0.000 2.114 222 Y HA -0.218 4.331 4.550 -0.000 0.000 0.284 222 Y C 1.679 177.609 175.900 0.049 0.000 1.143 222 Y CA 1.547 59.678 58.100 0.050 0.000 1.135 222 Y CB -0.338 38.117 38.460 -0.009 0.000 0.980 222 Y HN -0.010 nan 8.280 nan 0.000 0.499 223 L N -0.125 120.897 121.223 -0.335 0.000 2.083 223 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 223 L C 2.741 179.451 176.870 -0.268 0.000 1.083 223 L CA 1.958 56.515 54.840 -0.471 0.000 0.752 223 L CB -1.092 40.797 42.059 -0.282 0.000 0.899 223 L HN 0.430 nan 8.230 nan 0.000 0.433 224 T N -1.918 112.553 114.554 -0.138 0.000 2.788 224 T HA -0.249 4.100 4.350 -0.000 0.000 0.268 224 T C 1.729 176.280 174.700 -0.248 0.000 1.044 224 T CA 1.306 63.297 62.100 -0.182 0.000 1.139 224 T CB -0.404 68.350 68.868 -0.189 0.000 0.867 224 T HN 0.303 nan 8.240 nan 0.000 0.454 225 Y N 0.231 120.480 120.300 -0.084 0.000 2.457 225 Y HA 0.267 4.817 4.550 -0.000 0.000 0.292 225 Y C 2.112 177.961 175.900 -0.084 0.000 1.125 225 Y CA 0.408 58.482 58.100 -0.044 0.000 1.254 225 Y CB -0.157 38.315 38.460 0.021 0.000 1.012 225 Y HN 0.237 nan 8.280 nan 0.000 0.555 226 L N 0.811 121.992 121.223 -0.069 0.000 2.005 226 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 226 L C 2.390 179.169 176.870 -0.153 0.000 1.072 226 L CA 1.931 56.670 54.840 -0.168 0.000 0.744 226 L CB -0.688 41.117 42.059 -0.423 0.000 0.895 226 L HN 0.065 nan 8.230 nan 0.000 0.433 227 K N -0.573 119.719 120.400 -0.180 0.000 2.009 227 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 227 K C 2.175 178.688 176.600 -0.144 0.000 1.049 227 K CA 2.027 58.219 56.287 -0.159 0.000 0.929 227 K CB -0.341 32.065 32.500 -0.157 0.000 0.714 227 K HN 0.615 nan 8.250 nan 0.000 0.440 228 S N -0.484 115.131 115.700 -0.141 0.000 2.402 228 S HA -0.110 4.359 4.470 -0.000 0.000 0.229 228 S C 1.943 176.499 174.600 -0.072 0.000 1.021 228 S CA 1.650 59.776 58.200 -0.122 0.000 0.974 228 S CB -0.590 62.514 63.200 -0.160 0.000 0.800 228 S HN 0.344 nan 8.310 nan 0.000 0.484 229 T N 2.645 117.188 114.554 -0.018 0.000 2.777 229 T HA 0.167 4.517 4.350 -0.000 0.000 0.266 229 T C 1.725 176.409 174.700 -0.027 0.000 1.040 229 T CA 1.405 63.525 62.100 0.033 0.000 1.141 229 T CB -0.441 68.482 68.868 0.091 0.000 0.868 229 T HN 0.395 nan 8.240 nan 0.000 0.444 230 I N 0.764 121.284 120.570 -0.082 0.000 2.179 230 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 230 I C 2.561 178.552 176.117 -0.209 0.000 1.088 230 I CA 1.357 62.587 61.300 -0.117 0.000 1.357 230 I CB -0.287 37.636 38.000 -0.129 0.000 1.051 230 I HN 0.173 nan 8.210 nan 0.000 0.409 231 K N 0.864 121.089 120.400 -0.290 0.000 2.044 231 K HA -0.231 4.088 4.320 -0.000 0.000 0.210 231 K C 2.161 178.248 176.600 -0.856 0.000 1.049 231 K CA 1.596 57.527 56.287 -0.594 0.000 0.927 231 K CB -0.181 32.013 32.500 -0.511 0.000 0.713 231 K HN 0.264 nan 8.250 nan 0.000 0.443 232 K N 0.524 120.676 120.400 -0.412 0.000 2.097 232 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 232 K C 2.113 178.671 176.600 -0.070 0.000 1.049 232 K CA 0.998 57.186 56.287 -0.164 0.000 0.933 232 K CB -0.195 32.334 32.500 0.048 0.000 0.717 232 K HN -0.018 nan 8.250 nan 0.000 0.442 233 V N 0.768 120.661 119.914 -0.036 0.000 2.358 233 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 233 V C 1.981 178.011 176.094 -0.108 0.000 1.047 233 V CA 1.424 63.773 62.300 0.083 0.000 1.035 233 V CB 0.089 32.004 31.823 0.155 0.000 0.658 233 V HN 0.074 nan 8.190 nan 0.000 0.452 234 V N -0.506 119.314 119.914 -0.157 0.000 2.358 234 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 234 V C 2.311 178.393 176.094 -0.021 0.000 1.047 234 V CA 1.998 64.251 62.300 -0.078 0.000 1.035 234 V CB -0.956 30.808 31.823 -0.097 0.000 0.658 234 V HN 0.576 nan 8.190 nan 0.000 0.452 235 Y N 1.656 121.878 120.300 -0.129 0.000 2.165 235 Y HA -0.134 4.415 4.550 -0.000 0.000 0.286 235 Y C 2.592 178.282 175.900 -0.350 0.000 1.155 235 Y CA 1.101 59.097 58.100 -0.173 0.000 1.164 235 Y CB -1.538 36.855 38.460 -0.111 0.000 0.978 235 Y HN 0.264 nan 8.280 nan 0.000 0.513 236 G N -0.891 107.676 108.800 -0.389 0.000 2.402 236 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 236 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 236 G C 1.703 175.560 174.900 -1.737 0.000 1.162 236 G CA 0.703 45.086 45.100 -1.194 0.000 0.777 236 G HN 0.412 nan 8.290 nan 0.000 0.539 237 F N 1.793 120.977 119.950 -1.276 0.000 2.095 237 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 237 F C 2.447 177.990 175.800 -0.427 0.000 1.104 237 F CA 2.095 59.698 58.000 -0.662 0.000 1.232 237 F CB -0.126 38.636 39.000 -0.397 0.000 0.987 237 F HN 0.092 nan 8.300 nan 0.000 0.475 238 K N 0.765 120.827 120.400 -0.563 0.000 2.103 238 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 238 K C 2.220 178.595 176.600 -0.375 0.000 1.052 238 K CA 1.261 57.229 56.287 -0.532 0.000 0.945 238 K CB -0.363 32.026 32.500 -0.186 0.000 0.722 238 K HN 0.248 nan 8.250 nan 0.000 0.443 239 K N -0.082 120.124 120.400 -0.324 0.000 2.063 239 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 239 K C 1.883 178.358 176.600 -0.209 0.000 1.048 239 K CA 1.833 57.980 56.287 -0.233 0.000 0.928 239 K CB -0.179 32.202 32.500 -0.198 0.000 0.713 239 K HN 0.297 nan 8.250 nan 0.000 0.442 240 S N -0.263 115.268 115.700 -0.282 0.000 2.527 240 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 240 S C 0.496 175.027 174.600 -0.115 0.000 0.985 240 S CA 0.102 58.233 58.200 -0.115 0.000 0.921 240 S CB 0.089 63.328 63.200 0.064 0.000 0.772 240 S HN 0.203 nan 8.310 nan 0.000 0.529 241 N N 2.077 120.606 118.700 -0.285 0.000 2.765 241 N HA 0.228 4.968 4.740 -0.000 0.000 0.277 241 N C -2.521 172.867 175.510 -0.203 0.000 1.750 241 N CA -1.050 51.874 53.050 -0.211 0.000 0.827 241 N CB 1.799 40.062 38.487 -0.373 0.000 1.200 241 N HN 0.327 nan 8.380 nan 0.000 0.494 242 P HA -0.051 nan 4.420 nan 0.000 0.221 242 P C 0.347 177.632 177.300 -0.024 0.000 1.150 242 P CA 1.212 64.259 63.100 -0.088 0.000 0.800 242 P CB 0.493 32.158 31.700 -0.058 0.000 0.787 243 D N -2.503 117.908 120.400 0.019 0.000 2.350 243 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 243 D C 0.395 176.756 176.300 0.102 0.000 1.031 243 D CA -0.004 54.022 54.000 0.043 0.000 0.861 243 D CB -0.323 40.490 40.800 0.021 0.000 0.926 243 D HN 0.207 nan 8.370 nan 0.000 0.520 244 W N 4.202 125.467 121.300 -0.058 0.000 2.688 244 W HA 0.038 4.697 4.660 -0.000 0.000 0.402 244 W C -0.345 176.230 176.519 0.093 0.000 1.188 244 W CA -0.217 57.146 57.345 0.031 0.000 1.561 244 W CB -0.259 29.216 29.460 0.024 0.000 1.653 244 W HN -0.079 nan 8.180 nan 0.000 0.442 245 D N 3.374 123.940 120.400 0.277 0.000 2.382 245 D HA 0.040 4.679 4.640 -0.000 0.000 0.245 245 D C 0.059 176.572 176.300 0.355 0.000 1.120 245 D CA 0.146 54.295 54.000 0.248 0.000 0.890 245 D CB 2.602 43.479 40.800 0.129 0.000 1.201 245 D HN 0.180 nan 8.370 nan 0.000 0.433 246 V N 1.287 121.379 119.914 0.298 0.000 2.325 246 V HA 0.157 4.276 4.120 -0.000 0.000 0.280 246 V C 0.374 176.579 176.094 0.184 0.000 1.016 246 V CA -0.388 62.071 62.300 0.264 0.000 0.818 246 V CB 1.307 33.285 31.823 0.259 0.000 1.019 246 V HN 0.389 nan 8.190 nan 0.000 0.434 247 E N 4.332 124.632 120.200 0.167 0.000 2.415 247 E HA 0.241 4.591 4.350 -0.000 0.000 0.197 247 E C -0.111 176.583 176.600 0.156 0.000 1.007 247 E CA 0.328 56.813 56.400 0.142 0.000 0.890 247 E CB 0.657 30.424 29.700 0.112 0.000 0.891 247 E HN 0.730 nan 8.360 nan 0.000 0.496 248 K N 0.980 121.480 120.400 0.166 0.000 2.578 248 K HA 0.396 4.716 4.320 -0.000 0.000 0.250 248 K C -1.206 175.500 176.600 0.177 0.000 0.955 248 K CA -0.672 55.722 56.287 0.179 0.000 0.825 248 K CB 2.260 34.849 32.500 0.148 0.000 1.151 248 K HN -0.141 nan 8.250 nan 0.000 0.432 249 L N 1.475 122.822 121.223 0.207 0.000 2.385 249 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 249 L C -1.240 175.740 176.870 0.182 0.000 0.990 249 L CA 0.192 55.124 54.840 0.153 0.000 0.821 249 L CB 2.314 44.445 42.059 0.120 0.000 1.279 249 L HN 0.538 nan 8.230 nan 0.000 0.412 250 T N 5.262 119.878 114.554 0.103 0.000 2.876 250 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 250 T C -1.000 173.727 174.700 0.044 0.000 1.014 250 T CA -0.412 61.759 62.100 0.117 0.000 0.986 250 T CB 1.493 70.439 68.868 0.131 0.000 1.021 250 T HN 0.345 nan 8.240 nan 0.000 0.458 251 L N 2.635 123.924 121.223 0.110 0.000 2.317 251 L HA 0.412 4.751 4.340 -0.000 0.000 0.281 251 L C 0.033 177.052 176.870 0.248 0.000 1.024 251 L CA -0.339 54.559 54.840 0.097 0.000 0.810 251 L CB 0.892 42.996 42.059 0.075 0.000 1.240 251 L HN 0.697 nan 8.230 nan 0.000 0.427 252 H N 2.628 121.727 119.070 0.048 0.000 2.638 252 H HA 0.462 5.018 4.556 -0.000 0.000 0.303 252 H C -0.936 174.423 175.328 0.052 0.000 1.034 252 H CA -0.870 55.203 56.048 0.041 0.000 1.225 252 H CB 1.379 31.142 29.762 0.002 0.000 1.394 252 H HN 0.269 nan 8.280 nan 0.000 0.477 253 V N 3.816 123.811 119.914 0.135 0.000 2.407 253 V HA 0.279 4.399 4.120 -0.000 0.000 0.278 253 V C 0.286 176.357 176.094 -0.037 0.000 1.037 253 V CA -0.296 62.006 62.300 0.002 0.000 0.900 253 V CB 1.090 32.826 31.823 -0.145 0.000 0.983 253 V HN 0.862 nan 8.190 nan 0.000 0.459 254 S N 2.675 118.398 115.700 0.038 0.000 2.705 254 S HA 0.994 5.464 4.470 -0.000 0.000 0.280 254 S C -0.262 174.401 174.600 0.106 0.000 1.174 254 S CA -0.243 57.990 58.200 0.055 0.000 0.823 254 S CB 1.812 65.072 63.200 0.100 0.000 1.162 254 S HN 2.281 nan 8.310 nan 0.000 0.487 255 G N 0.260 109.097 108.800 0.062 0.000 2.617 255 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 255 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 255 G C -0.949 173.919 174.900 -0.054 0.000 1.214 255 G CA -0.531 44.597 45.100 0.047 0.000 0.796 255 G HN 0.915 nan 8.290 nan 0.000 0.654 256 K N 1.231 121.591 120.400 -0.066 0.000 2.278 256 K HA 0.447 4.767 4.320 -0.000 0.000 0.289 256 K C 1.092 177.593 176.600 -0.164 0.000 1.080 256 K CA -0.037 56.195 56.287 -0.093 0.000 0.934 256 K CB 0.043 32.504 32.500 -0.065 0.000 1.093 256 K HN 0.755 nan 8.250 nan 0.000 0.459 257 R N 2.725 123.096 120.500 -0.215 0.000 2.869 257 R HA 0.562 4.902 4.340 -0.000 0.000 0.263 257 R C -2.857 173.241 176.300 -0.336 0.000 1.066 257 R CA -2.292 53.579 56.100 -0.382 0.000 0.960 257 R CB 0.082 30.052 30.300 -0.550 0.000 1.221 257 R HN 0.227 nan 8.270 nan 0.000 0.474 258 P HA 0.034 nan 4.420 nan 0.000 0.266 258 P C -1.024 176.215 177.300 -0.101 0.000 1.195 258 P CA -0.058 62.913 63.100 -0.215 0.000 0.768 258 P CB 0.418 32.023 31.700 -0.159 0.000 0.838 259 K N 3.745 124.122 120.400 -0.039 0.000 2.292 259 K HA 0.332 4.651 4.320 -0.000 0.000 0.290 259 K C 0.267 176.891 176.600 0.040 0.000 1.083 259 K CA 0.254 56.544 56.287 0.004 0.000 0.918 259 K CB 0.312 32.812 32.500 0.001 0.000 1.089 259 K HN 0.542 nan 8.250 nan 0.000 0.473 260 M N 2.670 122.314 119.600 0.074 0.000 5.272 260 M HA 0.040 4.520 4.480 -0.000 0.000 0.628 260 M C 0.644 177.005 176.300 0.102 0.000 2.313 260 M CA -0.078 55.278 55.300 0.093 0.000 0.393 260 M CB 0.634 33.324 32.600 0.150 0.000 1.463 260 M HN 0.419 nan 8.290 nan 0.000 0.672 261 K N 0.772 121.229 120.400 0.095 0.000 2.009 261 K HA -0.167 4.152 4.320 -0.000 0.000 0.210 261 K C 0.885 177.538 176.600 0.089 0.000 1.049 261 K CA 1.877 58.239 56.287 0.125 0.000 0.929 261 K CB 0.239 32.804 32.500 0.107 0.000 0.714 261 K HN 0.328 nan 8.250 nan 0.000 0.440 262 D N -0.686 119.743 120.400 0.050 0.000 2.144 262 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 262 D C 1.777 178.091 176.300 0.024 0.000 0.978 262 D CA 1.144 55.161 54.000 0.027 0.000 0.833 262 D CB -0.354 40.454 40.800 0.014 0.000 0.961 262 D HN 0.357 nan 8.370 nan 0.000 0.470 263 G N 0.388 109.204 108.800 0.027 0.000 2.408 263 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 263 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 263 G C 1.442 176.340 174.900 -0.003 0.000 1.150 263 G CA 0.706 45.812 45.100 0.010 0.000 0.776 263 G HN 0.323 nan 8.290 nan 0.000 0.542 264 E N 0.003 120.219 120.200 0.027 0.000 2.077 264 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 264 E C 2.455 179.067 176.600 0.020 0.000 0.989 264 E CA 1.504 57.910 56.400 0.010 0.000 0.800 264 E CB -0.158 29.605 29.700 0.106 0.000 0.746 264 E HN 0.348 nan 8.360 nan 0.000 0.452 265 T N 1.149 115.737 114.554 0.056 0.000 2.788 265 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 265 T C 1.766 176.476 174.700 0.017 0.000 1.044 265 T CA 1.425 63.554 62.100 0.049 0.000 1.139 265 T CB -0.171 68.716 68.868 0.031 0.000 0.867 265 T HN 0.183 nan 8.240 nan 0.000 0.454 266 K N 0.744 121.146 120.400 0.004 0.000 2.032 266 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 266 K C 2.122 178.708 176.600 -0.025 0.000 1.048 266 K CA 1.206 57.489 56.287 -0.006 0.000 0.927 266 K CB -0.193 32.302 32.500 -0.009 0.000 0.712 266 K HN 0.174 nan 8.250 nan 0.000 0.441 267 I N 1.777 122.319 120.570 -0.047 0.000 2.394 267 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 267 I C 2.252 178.318 176.117 -0.084 0.000 1.136 267 I CA 1.089 62.342 61.300 -0.078 0.000 1.425 267 I CB -0.781 37.145 38.000 -0.122 0.000 1.079 267 I HN 0.273 nan 8.210 nan 0.000 0.425 268 L N 0.258 121.440 121.223 -0.068 0.000 2.056 268 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 268 L C 2.547 179.370 176.870 -0.079 0.000 1.078 268 L CA 1.244 56.042 54.840 -0.071 0.000 0.749 268 L CB -0.502 41.541 42.059 -0.028 0.000 0.901 268 L HN 0.200 nan 8.230 nan 0.000 0.433 269 K N 0.194 120.575 120.400 -0.031 0.000 2.026 269 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 269 K C 1.890 178.457 176.600 -0.056 0.000 1.048 269 K CA 1.449 57.727 56.287 -0.016 0.000 0.929 269 K CB -0.256 32.288 32.500 0.073 0.000 0.713 269 K HN 0.387 nan 8.250 nan 0.000 0.439 270 E N 0.517 120.689 120.200 -0.046 0.000 2.085 270 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 270 E C 2.067 178.622 176.600 -0.075 0.000 0.994 270 E CA 1.694 58.064 56.400 -0.051 0.000 0.801 270 E CB -0.219 29.451 29.700 -0.050 0.000 0.743 270 E HN 0.316 nan 8.360 nan 0.000 0.453 271 T N 0.904 115.398 114.554 -0.100 0.000 2.708 271 T HA -0.120 4.229 4.350 -0.000 0.000 0.266 271 T C 2.167 176.782 174.700 -0.141 0.000 1.037 271 T CA 1.112 63.142 62.100 -0.118 0.000 1.146 271 T CB -0.258 68.528 68.868 -0.136 0.000 0.865 271 T HN -0.023 nan 8.240 nan 0.000 0.435 272 V N 1.783 121.575 119.914 -0.203 0.000 2.287 272 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 272 V C 2.736 178.716 176.094 -0.190 0.000 1.053 272 V CA 1.585 63.704 62.300 -0.302 0.000 1.027 272 V CB -0.548 30.860 31.823 -0.693 0.000 0.646 272 V HN 0.396 nan 8.190 nan 0.000 0.447 273 E N 0.130 120.254 120.200 -0.126 0.000 2.085 273 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 273 E C 2.225 178.807 176.600 -0.030 0.000 0.994 273 E CA 1.423 57.795 56.400 -0.047 0.000 0.801 273 E CB -0.242 29.449 29.700 -0.015 0.000 0.743 273 E HN 0.718 nan 8.360 nan 0.000 0.453 274 E N 0.395 120.572 120.200 -0.037 0.000 2.077 274 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 274 E C 2.337 178.941 176.600 0.006 0.000 0.989 274 E CA 0.617 57.010 56.400 -0.012 0.000 0.800 274 E CB -0.114 29.576 29.700 -0.017 0.000 0.746 274 E HN 0.192 nan 8.360 nan 0.000 0.452 275 L N 0.898 122.110 121.223 -0.018 0.000 2.093 275 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 275 L C 2.352 179.235 176.870 0.022 0.000 1.085 275 L CA 1.150 55.997 54.840 0.011 0.000 0.755 275 L CB -0.267 41.772 42.059 -0.033 0.000 0.904 275 L HN 0.033 nan 8.230 nan 0.000 0.435 276 K N 0.364 120.765 120.400 0.001 0.000 2.009 276 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 276 K C 2.162 178.779 176.600 0.028 0.000 1.049 276 K CA 1.680 57.980 56.287 0.021 0.000 0.929 276 K CB -0.155 32.358 32.500 0.021 0.000 0.714 276 K HN 0.089 nan 8.250 nan 0.000 0.440 277 K N 1.318 121.731 120.400 0.021 0.000 2.113 277 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 277 K C 1.663 178.276 176.600 0.022 0.000 1.047 277 K CA 1.657 57.956 56.287 0.021 0.000 0.928 277 K CB 0.096 32.605 32.500 0.015 0.000 0.716 277 K HN 0.153 nan 8.250 nan 0.000 0.446 278 Q N -0.022 119.797 119.800 0.032 0.000 2.365 278 Q HA 0.026 4.365 4.340 -0.000 0.000 0.203 278 Q C -0.630 175.388 176.000 0.029 0.000 0.929 278 Q CA 0.247 56.069 55.803 0.031 0.000 0.948 278 Q CB 0.551 29.328 28.738 0.064 0.000 1.043 278 Q HN 0.285 nan 8.270 nan 0.000 0.505 279 E N -1.076 119.145 120.200 0.035 0.000 2.791 279 E HA -0.273 4.076 4.350 -0.000 0.000 0.271 279 E C 0.601 177.231 176.600 0.050 0.000 1.044 279 E CA 0.308 56.730 56.400 0.037 0.000 0.814 279 E CB -0.495 29.218 29.700 0.022 0.000 1.400 279 E HN 0.398 nan 8.360 nan 0.000 0.423 280 M N -0.692 118.949 119.600 0.068 0.000 2.236 280 M HA 0.015 4.494 4.480 -0.000 0.000 0.266 280 M C 1.427 177.794 176.300 0.112 0.000 1.070 280 M CA 1.232 56.589 55.300 0.094 0.000 1.137 280 M CB -0.385 32.293 32.600 0.130 0.000 1.378 280 M HN 0.172 nan 8.290 nan 0.000 0.426 281 V N -3.145 116.823 119.914 0.090 0.000 3.103 281 V HA 0.551 4.671 4.120 -0.000 0.000 0.318 281 V C 0.329 176.477 176.094 0.090 0.000 1.114 281 V CA -1.419 60.941 62.300 0.101 0.000 1.020 281 V CB 1.445 33.310 31.823 0.070 0.000 1.085 281 V HN 0.162 nan 8.190 nan 0.000 0.446 282 S N 1.288 117.051 115.700 0.104 0.000 2.563 282 S HA 0.082 4.552 4.470 -0.000 0.000 0.294 282 S C 1.325 175.976 174.600 0.085 0.000 1.279 282 S CA -0.076 58.180 58.200 0.093 0.000 1.069 282 S CB 0.136 63.399 63.200 0.105 0.000 0.828 282 S HN 0.816 nan 8.310 nan 0.000 0.497 283 R N 2.932 123.474 120.500 0.071 0.000 2.241 283 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 283 R C 0.165 176.514 176.300 0.082 0.000 1.101 283 R CA 1.026 57.166 56.100 0.067 0.000 0.995 283 R CB -0.216 30.115 30.300 0.052 0.000 0.870 283 R HN 0.687 nan 8.270 nan 0.000 0.463 284 D N 0.829 121.282 120.400 0.088 0.000 2.559 284 D HA 0.042 4.681 4.640 -0.000 0.000 0.234 284 D C -0.229 176.148 176.300 0.128 0.000 1.226 284 D CA -0.122 53.938 54.000 0.100 0.000 0.830 284 D CB 0.699 41.547 40.800 0.079 0.000 1.028 284 D HN -0.136 nan 8.370 nan 0.000 0.492 285 V N 1.618 121.622 119.914 0.150 0.000 2.720 285 V HA -0.095 4.025 4.120 -0.000 0.000 0.307 285 V C 0.144 176.390 176.094 0.254 0.000 1.071 285 V CA 0.403 62.819 62.300 0.193 0.000 1.199 285 V CB 0.601 32.535 31.823 0.184 0.000 0.900 285 V HN -0.051 nan 8.190 nan 0.000 0.494 286 K N 7.179 127.725 120.400 0.244 0.000 2.234 286 K HA 0.403 4.722 4.320 -0.000 0.000 0.277 286 K C -0.781 176.030 176.600 0.352 0.000 1.038 286 K CA -0.076 56.374 56.287 0.272 0.000 0.888 286 K CB 1.334 33.985 32.500 0.253 0.000 1.091 286 K HN 0.777 nan 8.250 nan 0.000 0.467 287 Y N -0.755 119.652 120.300 0.179 0.000 2.588 287 Y HA 0.777 5.327 4.550 -0.000 0.000 0.343 287 Y C -1.436 174.400 175.900 -0.107 0.000 1.065 287 Y CA -1.400 56.755 58.100 0.091 0.000 1.038 287 Y CB 1.484 39.966 38.460 0.037 0.000 1.297 287 Y HN 0.457 nan 8.280 nan 0.000 0.467 288 A N 2.974 125.811 122.820 0.028 0.000 2.475 288 A HA 0.787 5.106 4.320 -0.000 0.000 0.301 288 A C -1.698 175.919 177.584 0.056 0.000 1.059 288 A CA -0.896 50.983 52.037 -0.263 0.000 0.710 288 A CB 1.155 19.841 19.000 -0.525 0.000 1.288 288 A HN 0.770 nan 8.150 nan 0.000 0.408 289 I N 2.581 123.159 120.570 0.013 0.000 2.330 289 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 289 I C -0.834 175.316 176.117 0.055 0.000 1.001 289 I CA -0.221 61.132 61.300 0.089 0.000 1.193 289 I CB 1.145 39.213 38.000 0.113 0.000 1.345 289 I HN 0.461 nan 8.210 nan 0.000 0.461 290 L N 5.717 127.021 121.223 0.134 0.000 2.334 290 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 290 L C -0.753 176.281 176.870 0.273 0.000 1.014 290 L CA -1.011 53.901 54.840 0.121 0.000 0.815 290 L CB 1.387 43.480 42.059 0.056 0.000 1.268 290 L HN 0.457 nan 8.230 nan 0.000 0.428 291 H N 3.004 122.072 119.070 -0.004 0.000 2.517 291 H HA 0.519 5.075 4.556 -0.000 0.000 0.317 291 H C -0.838 174.469 175.328 -0.035 0.000 1.080 291 H CA -0.525 55.520 56.048 -0.005 0.000 1.301 291 H CB 1.414 31.179 29.762 0.005 0.000 1.425 291 H HN 0.219 nan 8.280 nan 0.000 0.471 292 L N 4.468 125.714 121.223 0.039 0.000 2.298 292 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 292 L C -0.400 176.459 176.870 -0.018 0.000 1.013 292 L CA -0.334 54.485 54.840 -0.036 0.000 0.824 292 L CB 0.710 42.694 42.059 -0.125 0.000 1.221 292 L HN 0.571 nan 8.230 nan 0.000 0.418 293 N N 2.567 121.261 118.700 -0.009 0.000 2.352 293 N HA 0.302 5.042 4.740 -0.000 0.000 0.291 293 N C -0.876 174.624 175.510 -0.016 0.000 1.040 293 N CA -0.737 52.310 53.050 -0.006 0.000 0.864 293 N CB 2.129 40.627 38.487 0.017 0.000 1.440 293 N HN 0.487 nan 8.380 nan 0.000 0.483 294 E N 0.757 120.941 120.200 -0.027 0.000 2.384 294 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 294 E C 0.316 176.907 176.600 -0.015 0.000 1.012 294 E CA 0.163 56.540 56.400 -0.037 0.000 0.901 294 E CB 0.647 30.318 29.700 -0.048 0.000 0.967 294 E HN 0.600 nan 8.360 nan 0.000 0.435 295 T N -0.508 114.037 114.554 -0.015 0.000 2.883 295 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 295 T C -0.333 174.378 174.700 0.020 0.000 1.041 295 T CA -0.912 61.206 62.100 0.030 0.000 1.007 295 T CB 0.918 69.820 68.868 0.056 0.000 1.220 295 T HN 0.497 nan 8.240 nan 0.000 0.552 296 H N 1.821 120.896 119.070 0.009 0.000 2.848 296 H HA 0.366 4.922 4.556 -0.000 0.000 0.341 296 H C -2.296 172.994 175.328 -0.064 0.000 1.060 296 H CA -0.830 55.215 56.048 -0.005 0.000 1.444 296 H CB 0.255 30.040 29.762 0.039 0.000 1.446 296 H HN 0.345 nan 8.280 nan 0.000 0.583 297 P HA 0.048 nan 4.420 nan 0.000 0.268 297 P C -1.077 175.876 177.300 -0.578 0.000 1.208 297 P CA 0.255 62.950 63.100 -0.675 0.000 0.777 297 P CB 0.361 31.564 31.700 -0.828 0.000 0.875 298 F N -1.403 118.132 119.950 -0.692 0.000 2.675 298 F HA 0.793 5.320 4.527 -0.000 0.000 0.324 298 F C -1.587 173.822 175.800 -0.652 0.000 1.106 298 F CA -1.344 56.336 58.000 -0.532 0.000 0.970 298 F CB 1.194 40.142 39.000 -0.086 0.000 1.385 298 F HN 0.234 nan 8.300 nan 0.000 0.489 299 W N 1.398 122.899 121.300 0.336 0.000 2.739 299 W HA 0.619 5.279 4.660 -0.001 0.000 0.331 299 W C -1.608 175.060 176.519 0.248 0.000 1.049 299 W CA -1.227 56.228 57.345 0.184 0.000 1.234 299 W CB 2.137 31.660 29.460 0.105 0.000 1.404 299 W HN 0.299 nan 8.180 nan 0.000 0.477 300 V N 4.486 124.621 119.914 0.369 0.000 2.406 300 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 300 V C 0.446 176.673 176.094 0.222 0.000 1.043 300 V CA -0.324 62.143 62.300 0.278 0.000 0.915 300 V CB 0.791 32.750 31.823 0.228 0.000 0.988 300 V HN 0.453 nan 8.190 nan 0.000 0.466 301 M N 3.755 123.462 119.600 0.179 0.000 2.235 301 M HA 0.368 4.847 4.480 -0.000 0.000 0.351 301 M C 1.193 177.550 176.300 0.095 0.000 1.178 301 M CA 0.184 55.559 55.300 0.126 0.000 1.143 301 M CB 0.850 33.509 32.600 0.097 0.000 1.530 301 M HN 0.796 nan 8.290 nan 0.000 0.461 312 E N 0.951 120.273 120.200 -1.463 0.000 2.244 312 E HA 0.479 4.829 4.350 -0.000 0.000 0.260 312 E C -0.212 175.882 176.600 -0.844 0.000 0.884 312 E CA 0.275 56.062 56.400 -1.021 0.000 0.777 312 E CB 1.057 30.213 29.700 -0.906 0.000 1.197 312 E HN 1.226 nan 8.360 nan 0.000 0.416 313 G N 3.623 112.164 108.800 -0.433 0.000 2.225 313 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.264 313 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.264 313 G C 0.266 174.950 174.900 -0.359 0.000 1.060 313 G CA 0.733 45.530 45.100 -0.505 0.000 0.833 313 G HN 0.570 nan 8.290 nan 0.000 0.498 314 T N -2.121 112.309 114.554 -0.207 0.000 2.845 314 T HA 0.671 5.021 4.350 -0.000 0.000 0.288 314 T C 0.008 174.687 174.700 -0.035 0.000 0.980 314 T CA -0.628 61.440 62.100 -0.054 0.000 1.071 314 T CB 2.166 71.073 68.868 0.065 0.000 0.941 314 T HN 0.338 nan 8.240 nan 0.000 0.487 315 K N 2.345 122.736 120.400 -0.014 0.000 2.240 315 K HA 0.585 4.904 4.320 -0.000 0.000 0.271 315 K C -1.107 175.522 176.600 0.049 0.000 1.018 315 K CA -0.803 55.476 56.287 -0.014 0.000 0.874 315 K CB 1.784 34.234 32.500 -0.083 0.000 1.098 315 K HN 0.427 nan 8.250 nan 0.000 0.458 316 V N 3.669 123.633 119.914 0.083 0.000 2.448 316 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 316 V C -0.336 175.831 176.094 0.122 0.000 1.025 316 V CA -0.876 61.477 62.300 0.088 0.000 0.859 316 V CB 1.586 33.446 31.823 0.062 0.000 0.988 316 V HN 0.638 nan 8.190 nan 0.000 0.431 317 K N 4.245 124.689 120.400 0.074 0.000 2.211 317 K HA 0.543 4.862 4.320 -0.000 0.000 0.275 317 K C 0.116 176.607 176.600 -0.181 0.000 1.024 317 K CA -0.511 55.708 56.287 -0.113 0.000 0.887 317 K CB 1.135 33.635 32.500 -0.000 0.000 1.084 317 K HN 0.637 nan 8.250 nan 0.000 0.463 318 L N 1.947 122.984 121.223 -0.310 0.000 2.316 318 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 318 L C 0.498 177.251 176.870 -0.194 0.000 1.070 318 L CA 0.027 54.751 54.840 -0.193 0.000 0.820 318 L CB 0.258 42.229 42.059 -0.148 0.000 0.992 318 L HN 0.727 nan 8.230 nan 0.000 0.466 319 S N -2.392 113.136 115.700 -0.287 0.000 2.752 319 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 319 S C 0.673 175.123 174.600 -0.251 0.000 1.189 319 S CA -0.050 58.031 58.200 -0.197 0.000 0.835 319 S CB 1.230 64.351 63.200 -0.131 0.000 1.192 319 S HN 0.094 nan 8.310 nan 0.000 0.506 320 S N 0.618 116.255 115.700 -0.106 0.000 2.420 320 S HA -0.120 4.350 4.470 -0.000 0.000 0.237 320 S C 1.109 175.777 174.600 0.114 0.000 1.023 320 S CA 1.294 59.497 58.200 0.005 0.000 0.991 320 S CB -0.572 62.620 63.200 -0.014 0.000 0.792 320 S HN 0.693 nan 8.310 nan 0.000 0.488 321 K N -0.067 120.336 120.400 0.006 0.000 2.380 321 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 321 K C 0.125 176.749 176.600 0.040 0.000 1.070 321 K CA -0.100 56.259 56.287 0.120 0.000 1.040 321 K CB 0.557 33.098 32.500 0.069 0.000 0.903 321 K HN 0.232 nan 8.250 nan 0.000 0.549 322 R N 0.517 120.880 120.500 -0.229 0.000 2.338 322 R HA 0.389 4.728 4.340 -0.000 0.000 0.317 322 R C -1.211 174.798 176.300 -0.486 0.000 0.968 322 R CA -0.499 55.482 56.100 -0.198 0.000 0.849 322 R CB 1.009 31.229 30.300 -0.133 0.000 1.128 322 R HN -0.077 nan 8.270 nan 0.000 0.448 323 Y N 1.458 121.752 120.300 -0.010 0.000 2.605 323 Y HA 0.534 5.084 4.550 -0.000 0.000 0.343 323 Y C -0.273 175.615 175.900 -0.021 0.000 1.036 323 Y CA -1.045 57.043 58.100 -0.020 0.000 1.065 323 Y CB 1.910 40.346 38.460 -0.040 0.000 1.288 323 Y HN 0.180 nan 8.280 nan 0.000 0.481 324 L N 2.532 123.837 121.223 0.138 0.000 2.381 324 L HA 0.556 4.895 4.340 -0.000 0.000 0.268 324 L C -1.547 175.359 176.870 0.061 0.000 0.997 324 L CA -1.090 53.799 54.840 0.081 0.000 0.818 324 L CB 2.347 44.451 42.059 0.075 0.000 1.310 324 L HN 0.424 nan 8.230 nan 0.000 0.416 325 L N 2.471 123.707 121.223 0.021 0.000 2.333 325 L HA 0.579 4.918 4.340 -0.000 0.000 0.280 325 L C -0.020 176.842 176.870 -0.014 0.000 1.004 325 L CA 0.094 54.928 54.840 -0.009 0.000 0.820 325 L CB 1.897 43.936 42.059 -0.032 0.000 1.247 325 L HN 0.674 nan 8.230 nan 0.000 0.416 326 T N 3.618 118.158 114.554 -0.023 0.000 2.824 326 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 326 T C -0.333 174.307 174.700 -0.100 0.000 0.995 326 T CA -0.673 61.394 62.100 -0.055 0.000 1.009 326 T CB 0.923 69.795 68.868 0.007 0.000 0.955 326 T HN 0.524 nan 8.240 nan 0.000 0.452 327 L N 2.739 123.885 121.223 -0.130 0.000 2.354 327 L HA 0.520 4.859 4.340 -0.000 0.000 0.264 327 L C 0.080 176.855 176.870 -0.158 0.000 1.008 327 L CA -1.453 53.325 54.840 -0.103 0.000 0.819 327 L CB 2.235 44.259 42.059 -0.058 0.000 1.339 327 L HN 0.600 nan 8.230 nan 0.000 0.420 328 L N 2.006 123.151 121.223 -0.131 0.000 2.514 328 L HA -0.027 4.313 4.340 -0.000 0.000 0.280 328 L C 0.137 176.936 176.870 -0.118 0.000 1.223 328 L CA 0.507 55.275 54.840 -0.120 0.000 0.864 328 L CB 0.936 42.951 42.059 -0.073 0.000 1.118 328 L HN 0.624 nan 8.230 nan 0.000 0.494 340 V N 2.017 121.983 119.914 0.085 0.000 2.483 340 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 340 V C -0.749 175.459 176.094 0.189 0.000 1.027 340 V CA -0.390 61.997 62.300 0.145 0.000 0.855 340 V CB 1.731 33.616 31.823 0.102 0.000 0.995 340 V HN 0.434 nan 8.190 nan 0.000 0.424 341 T N 8.004 122.679 114.554 0.203 0.000 2.753 341 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 341 T C -2.595 172.179 174.700 0.124 0.000 0.981 341 T CA -1.137 61.053 62.100 0.151 0.000 0.956 341 T CB 1.290 70.224 68.868 0.110 0.000 0.936 341 T HN 0.432 nan 8.240 nan 0.000 0.463 342 P HA 0.364 nan 4.420 nan 0.000 0.280 342 P C -0.808 176.280 177.300 -0.353 0.000 1.244 342 P CA -0.545 62.430 63.100 -0.209 0.000 0.784 342 P CB 0.763 32.422 31.700 -0.068 0.000 0.913 343 I N 2.576 122.753 120.570 -0.655 0.000 2.509 343 I HA 0.356 4.525 4.170 -0.000 0.000 0.293 343 I C 0.471 176.147 176.117 -0.735 0.000 1.020 343 I CA -0.843 60.040 61.300 -0.694 0.000 1.088 343 I CB 1.967 39.340 38.000 -1.045 0.000 1.267 343 I HN 0.326 nan 8.210 nan 0.000 0.430 344 K N 7.652 127.767 120.400 -0.475 0.000 2.389 344 K HA 0.511 4.830 4.320 -0.000 0.000 0.261 344 K C -2.718 173.713 176.600 -0.282 0.000 1.014 344 K CA -1.426 54.643 56.287 -0.364 0.000 0.920 344 K CB 1.518 33.874 32.500 -0.240 0.000 1.149 344 K HN 0.207 nan 8.250 nan 0.000 0.444 345 P HA 0.248 nan 4.420 nan 0.000 0.292 345 P C -1.425 175.835 177.300 -0.067 0.000 1.283 345 P CA -0.765 62.270 63.100 -0.109 0.000 0.835 345 P CB 1.135 32.840 31.700 0.008 0.000 1.017 346 L N 2.133 123.333 121.223 -0.038 0.000 2.372 346 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 346 L C -0.164 176.701 176.870 -0.007 0.000 0.988 346 L CA -0.415 54.404 54.840 -0.036 0.000 0.833 346 L CB 1.661 43.682 42.059 -0.062 0.000 1.236 346 L HN 0.275 nan 8.230 nan 0.000 0.410 347 S N 4.232 119.934 115.700 0.004 0.000 2.528 347 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 347 S C -0.631 173.982 174.600 0.022 0.000 1.297 347 S CA -0.407 57.808 58.200 0.025 0.000 1.052 347 S CB 0.536 63.753 63.200 0.029 0.000 0.917 347 S HN 0.473 nan 8.310 nan 0.000 0.492 348 V N 5.689 125.633 119.914 0.050 0.000 2.443 348 V HA 0.479 4.599 4.120 -0.000 0.000 0.293 348 V C -0.197 175.966 176.094 0.115 0.000 1.021 348 V CA -0.697 61.632 62.300 0.047 0.000 0.848 348 V CB 1.367 33.194 31.823 0.006 0.000 0.998 348 V HN 0.946 nan 8.190 nan 0.000 0.424 349 E N 4.656 124.902 120.200 0.078 0.000 2.187 349 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 349 E C -1.055 175.552 176.600 0.011 0.000 0.896 349 E CA -0.785 55.648 56.400 0.055 0.000 0.766 349 E CB 1.675 31.366 29.700 -0.014 0.000 1.142 349 E HN 0.685 nan 8.360 nan 0.000 0.408 350 I N 6.339 126.934 120.570 0.041 0.000 2.278 350 I HA 0.049 4.219 4.170 -0.000 0.000 0.296 350 I C 1.304 177.362 176.117 -0.097 0.000 1.121 350 I CA -0.322 60.952 61.300 -0.044 0.000 1.267 350 I CB 0.726 38.711 38.000 -0.025 0.000 1.447 350 I HN 0.509 nan 8.210 nan 0.000 0.509 351 V N 1.541 121.356 119.914 -0.166 0.000 3.235 351 V HA 0.151 4.271 4.120 -0.000 0.000 0.259 351 V C 0.747 176.765 176.094 -0.126 0.000 1.133 351 V CA 0.443 62.623 62.300 -0.200 0.000 1.128 351 V CB 0.189 31.772 31.823 -0.400 0.000 0.757 351 V HN 0.639 nan 8.190 nan 0.000 0.469 352 S N 0.285 115.906 115.700 -0.132 0.000 2.542 352 S HA 0.569 5.039 4.470 -0.000 0.000 0.276 352 S C -1.899 172.518 174.600 -0.306 0.000 1.148 352 S CA -0.106 58.011 58.200 -0.138 0.000 0.886 352 S CB 1.767 64.954 63.200 -0.022 0.000 1.109 352 S HN 0.959 nan 8.310 nan 0.000 0.458 353 D N 1.027 121.174 120.400 -0.421 0.000 2.653 353 D HA 0.385 5.024 4.640 -0.000 0.000 0.258 353 D C -0.782 175.160 176.300 -0.596 0.000 1.252 353 D CA -0.741 52.791 54.000 -0.780 0.000 0.777 353 D CB 0.499 40.570 40.800 -1.214 0.000 1.339 353 D HN 0.313 nan 8.370 nan 0.000 0.422 354 N N 0.316 118.614 118.700 -0.670 0.000 2.467 354 N HA 0.144 4.884 4.740 -0.000 0.000 0.278 354 N C -1.125 174.401 175.510 0.026 0.000 1.306 354 N CA -0.586 52.305 53.050 -0.264 0.000 0.905 354 N CB -0.075 38.264 38.487 -0.248 0.000 1.236 354 N HN 0.348 nan 8.380 nan 0.000 0.509 355 W N 1.746 123.017 121.300 -0.048 0.000 2.202 355 W HA 0.322 4.981 4.660 -0.000 0.000 0.332 355 W C 1.066 177.652 176.519 0.111 0.000 1.263 355 W CA -0.833 56.526 57.345 0.023 0.000 1.223 355 W CB 0.336 29.791 29.460 -0.008 0.000 1.128 355 W HN 0.024 nan 8.180 nan 0.000 0.573 356 T N -1.343 113.403 114.554 0.321 0.000 2.899 356 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 356 T C 1.297 176.167 174.700 0.283 0.000 1.033 356 T CA -0.017 62.218 62.100 0.224 0.000 1.084 356 T CB 1.139 70.084 68.868 0.129 0.000 0.979 356 T HN 0.395 nan 8.240 nan 0.000 0.532 357 S N 1.141 116.958 115.700 0.195 0.000 2.442 357 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 357 S C 1.425 176.136 174.600 0.184 0.000 1.007 357 S CA 0.868 59.172 58.200 0.173 0.000 0.965 357 S CB -0.598 62.634 63.200 0.053 0.000 0.773 357 S HN 0.834 nan 8.310 nan 0.000 0.504 358 E N 2.108 122.389 120.200 0.134 0.000 2.152 358 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 358 E C 2.071 178.736 176.600 0.108 0.000 0.983 358 E CA 1.354 57.813 56.400 0.098 0.000 0.818 358 E CB -0.264 29.467 29.700 0.051 0.000 0.758 358 E HN 0.986 nan 8.360 nan 0.000 0.467 359 E N -0.541 119.720 120.200 0.102 0.000 2.474 359 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 359 E C 1.323 177.948 176.600 0.042 0.000 1.041 359 E CA -0.086 56.326 56.400 0.019 0.000 0.874 359 E CB -0.256 29.394 29.700 -0.084 0.000 0.914 359 E HN 0.277 nan 8.360 nan 0.000 0.498 360 Y N 0.908 121.251 120.300 0.072 0.000 2.114 360 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 360 Y C 2.160 178.113 175.900 0.088 0.000 1.165 360 Y CA 2.342 60.522 58.100 0.134 0.000 1.148 360 Y CB -0.347 38.262 38.460 0.249 0.000 0.972 360 Y HN 0.235 nan 8.280 nan 0.000 0.504 361 Y N -0.614 119.825 120.300 0.232 0.000 2.200 361 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 361 Y C 2.688 178.653 175.900 0.108 0.000 1.137 361 Y CA 2.165 60.382 58.100 0.195 0.000 1.163 361 Y CB -0.866 37.719 38.460 0.209 0.000 0.988 361 Y HN 0.345 nan 8.280 nan 0.000 0.518 362 H N -0.010 119.082 119.070 0.036 0.000 2.321 362 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 362 H C 1.851 176.998 175.328 -0.303 0.000 1.087 362 H CA 2.347 58.337 56.048 -0.097 0.000 1.319 362 H CB -0.271 29.458 29.762 -0.055 0.000 1.379 362 H HN 0.280 nan 8.280 nan 0.000 0.501 363 N N -0.060 118.384 118.700 -0.425 0.000 2.188 363 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 363 N C 2.069 177.104 175.510 -0.791 0.000 1.018 363 N CA 1.175 53.692 53.050 -0.889 0.000 0.858 363 N CB -0.376 36.925 38.487 -1.975 0.000 0.989 363 N HN 0.234 nan 8.380 nan 0.000 0.426 364 V N 1.364 120.897 119.914 -0.636 0.000 2.261 364 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 364 V C 2.146 177.913 176.094 -0.545 0.000 1.047 364 V CA 1.501 63.502 62.300 -0.498 0.000 1.015 364 V CB -0.631 30.894 31.823 -0.496 0.000 0.642 364 V HN 0.417 nan 8.190 nan 0.000 0.446 365 H N 0.215 118.967 119.070 -0.529 0.000 2.319 365 H HA -0.187 4.368 4.556 -0.000 0.000 0.297 365 H C 2.464 177.567 175.328 -0.375 0.000 1.097 365 H CA 2.122 57.898 56.048 -0.455 0.000 1.285 365 H CB -0.065 29.404 29.762 -0.490 0.000 1.368 365 H HN 0.570 nan 8.280 nan 0.000 0.495 366 E N 0.318 120.334 120.200 -0.306 0.000 2.051 366 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 366 E C 2.453 178.960 176.600 -0.155 0.000 0.991 366 E CA 1.347 57.604 56.400 -0.238 0.000 0.799 366 E CB -0.131 29.402 29.700 -0.278 0.000 0.748 366 E HN 0.564 nan 8.360 nan 0.000 0.449 367 I N -1.163 119.316 120.570 -0.152 0.000 2.315 367 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 367 I C 2.204 178.256 176.117 -0.108 0.000 1.117 367 I CA 1.243 62.516 61.300 -0.045 0.000 1.404 367 I CB -0.338 37.703 38.000 0.068 0.000 1.071 367 I HN -0.012 nan 8.210 nan 0.000 0.419 368 L N 0.824 121.923 121.223 -0.207 0.000 2.072 368 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 368 L C 2.306 179.045 176.870 -0.218 0.000 1.079 368 L CA 1.231 55.939 54.840 -0.220 0.000 0.752 368 L CB -0.814 41.069 42.059 -0.294 0.000 0.906 368 L HN 0.229 nan 8.230 nan 0.000 0.436 369 D N 0.008 120.250 120.400 -0.263 0.000 2.123 369 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 369 D C 1.994 177.898 176.300 -0.659 0.000 0.992 369 D CA 1.249 54.980 54.000 -0.449 0.000 0.833 369 D CB -0.014 40.571 40.800 -0.358 0.000 0.954 369 D HN 0.367 nan 8.370 nan 0.000 0.455 370 E N 0.240 120.270 120.200 -0.283 0.000 2.077 370 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 370 E C 2.218 178.780 176.600 -0.064 0.000 0.989 370 E CA 0.695 57.046 56.400 -0.081 0.000 0.800 370 E CB -0.124 29.607 29.700 0.052 0.000 0.746 370 E HN 0.235 nan 8.360 nan 0.000 0.452 371 I N 0.255 120.783 120.570 -0.071 0.000 2.226 371 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 371 I C 2.323 178.379 176.117 -0.101 0.000 1.100 371 I CA 1.264 62.520 61.300 -0.074 0.000 1.374 371 I CB -0.366 37.550 38.000 -0.141 0.000 1.057 371 I HN 0.273 nan 8.210 nan 0.000 0.413 372 Y N 1.015 121.160 120.300 -0.259 0.000 2.145 372 Y HA -0.334 4.215 4.550 -0.000 0.000 0.286 372 Y C 2.400 178.211 175.900 -0.149 0.000 1.145 372 Y CA 1.607 59.562 58.100 -0.242 0.000 1.148 372 Y CB -0.544 37.719 38.460 -0.328 0.000 0.981 372 Y HN 0.086 nan 8.280 nan 0.000 0.507 373 Y N 0.038 120.289 120.300 -0.081 0.000 2.128 373 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 373 Y C 2.453 178.240 175.900 -0.189 0.000 1.154 373 Y CA 1.304 59.305 58.100 -0.165 0.000 1.149 373 Y CB -1.285 37.158 38.460 -0.028 0.000 0.976 373 Y HN 0.143 nan 8.280 nan 0.000 0.505 374 L N -0.165 121.045 121.223 -0.021 0.000 2.275 374 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 374 L C 2.375 179.135 176.870 -0.183 0.000 1.119 374 L CA 1.455 56.222 54.840 -0.122 0.000 0.790 374 L CB -0.651 41.311 42.059 -0.161 0.000 0.919 374 L HN 0.299 nan 8.230 nan 0.000 0.443 375 S N -0.994 114.590 115.700 -0.193 0.000 2.522 375 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 375 S C 1.685 176.192 174.600 -0.156 0.000 0.986 375 S CA 0.335 58.420 58.200 -0.192 0.000 0.929 375 S CB -0.027 63.056 63.200 -0.195 0.000 0.769 375 S HN 0.251 nan 8.310 nan 0.000 0.529 376 K N 0.551 120.867 120.400 -0.140 0.000 2.404 376 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 376 K C 0.213 176.939 176.600 0.210 0.000 1.023 376 K CA 0.007 56.302 56.287 0.012 0.000 1.094 376 K CB -0.179 32.288 32.500 -0.055 0.000 0.841 376 K HN 0.512 nan 8.250 nan 0.000 0.523 377 M N 2.086 121.730 119.600 0.073 0.000 2.088 377 M HA 0.273 4.753 4.480 -0.000 0.000 0.346 377 M C -1.358 174.927 176.300 -0.026 0.000 1.111 377 M CA -0.664 54.669 55.300 0.054 0.000 1.017 377 M CB 0.663 33.178 32.600 -0.142 0.000 1.568 377 M HN -0.048 nan 8.290 nan 0.000 0.445 378 N N 4.615 123.403 118.700 0.147 0.000 2.599 378 N HA 0.260 4.999 4.740 -0.000 0.000 0.283 378 N C -1.518 174.218 175.510 0.376 0.000 1.160 378 N CA -0.310 52.873 53.050 0.222 0.000 0.869 378 N CB 0.667 39.287 38.487 0.222 0.000 1.448 378 N HN 0.697 nan 8.380 nan 0.000 0.535 379 W N 2.537 123.932 121.300 0.159 0.000 3.388 379 W HA 0.362 5.022 4.660 -0.000 0.000 0.324 379 W C 1.463 177.905 176.519 -0.128 0.000 1.250 379 W CA -0.372 56.897 57.345 -0.127 0.000 1.809 379 W CB -0.285 29.010 29.460 -0.275 0.000 1.083 379 W HN 0.582 nan 8.180 nan 0.000 0.685 380 R N -0.045 120.568 120.500 0.187 0.000 2.235 380 R HA 0.167 4.506 4.340 -0.000 0.000 0.213 380 R C 0.986 177.327 176.300 0.069 0.000 1.059 380 R CA 1.143 57.292 56.100 0.082 0.000 0.997 380 R CB 0.086 30.448 30.300 0.104 0.000 0.884 380 R HN 0.139 nan 8.270 nan 0.000 0.462 381 G N -2.663 106.211 108.800 0.124 0.000 2.349 381 G HA2 0.106 4.066 3.960 -0.000 0.000 0.294 381 G HA3 0.106 4.066 3.960 -0.000 0.000 0.294 381 G C -0.490 174.538 174.900 0.213 0.000 1.380 381 G CA -0.845 44.323 45.100 0.112 0.000 0.811 381 G HN -0.048 nan 8.290 nan 0.000 0.519 382 F N 0.480 120.639 119.950 0.348 0.000 2.186 382 F HA 0.143 4.670 4.527 -0.001 0.000 0.299 382 F C 2.083 177.985 175.800 0.170 0.000 1.090 382 F CA 0.921 59.084 58.000 0.271 0.000 1.307 382 F CB 0.077 39.179 39.000 0.170 0.000 1.019 382 F HN -0.031 nan 8.300 nan 0.000 0.489 383 R N 0.791 121.489 120.500 0.330 0.000 2.316 383 R HA 0.181 4.520 4.340 -0.000 0.000 0.314 383 R C 0.464 176.882 176.300 0.197 0.000 1.069 383 R CA -0.233 55.999 56.100 0.220 0.000 0.959 383 R CB 0.808 31.207 30.300 0.166 0.000 0.987 383 R HN -0.020 nan 8.270 nan 0.000 0.446 384 S N 1.656 117.464 115.700 0.180 0.000 2.552 384 S HA -0.047 4.422 4.470 -0.000 0.000 0.289 384 S C 1.229 175.885 174.600 0.094 0.000 1.304 384 S CA -0.282 58.011 58.200 0.154 0.000 1.063 384 S CB 0.685 63.968 63.200 0.138 0.000 0.848 384 S HN 0.564 nan 8.310 nan 0.000 0.499 385 R N 3.180 123.724 120.500 0.073 0.000 2.240 385 R HA 0.141 4.480 4.340 -0.000 0.000 0.203 385 R C 0.334 176.627 176.300 -0.012 0.000 1.011 385 R CA 0.872 56.992 56.100 0.034 0.000 1.007 385 R CB -0.733 29.589 30.300 0.037 0.000 0.911 385 R HN 0.870 nan 8.270 nan 0.000 0.468 386 N N -0.707 117.976 118.700 -0.028 0.000 2.727 386 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 386 N C -1.525 173.933 175.510 -0.087 0.000 1.048 386 N CA 1.168 54.176 53.050 -0.070 0.000 0.714 386 N CB -1.072 37.376 38.487 -0.065 0.000 0.959 386 N HN 0.186 nan 8.380 nan 0.000 0.544 387 L N -0.838 120.330 121.223 -0.091 0.000 2.464 387 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 387 L C -2.416 174.366 176.870 -0.146 0.000 0.965 387 L CA -1.794 52.982 54.840 -0.107 0.000 0.833 387 L CB 1.971 43.979 42.059 -0.085 0.000 1.296 387 L HN -0.229 nan 8.230 nan 0.000 0.405 388 P HA -0.004 nan 4.420 nan 0.000 0.262 388 P C 0.904 178.017 177.300 -0.312 0.000 1.182 388 P CA 0.185 63.156 63.100 -0.215 0.000 0.761 388 P CB 0.829 32.429 31.700 -0.167 0.000 0.795 389 V N 3.770 123.397 119.914 -0.478 0.000 2.380 389 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 389 V C 2.084 177.649 176.094 -0.882 0.000 1.063 389 V CA 3.048 64.861 62.300 -0.811 0.000 1.055 389 V CB -1.438 29.781 31.823 -1.008 0.000 0.657 389 V HN 0.771 nan 8.190 nan 0.000 0.455 390 T N -2.849 111.179 114.554 -0.877 0.000 2.897 390 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 390 T C 1.583 176.184 174.700 -0.165 0.000 1.084 390 T CA 1.758 63.532 62.100 -0.543 0.000 1.123 390 T CB -0.271 68.442 68.868 -0.258 0.000 0.865 390 T HN 0.368 nan 8.240 nan 0.000 0.496 391 V N 1.391 121.196 119.914 -0.182 0.000 2.672 391 V HA 0.102 4.222 4.120 -0.000 0.000 0.242 391 V C 2.684 178.682 176.094 -0.160 0.000 1.059 391 V CA 1.043 63.268 62.300 -0.124 0.000 1.081 391 V CB -0.460 31.308 31.823 -0.093 0.000 0.752 391 V HN 0.422 nan 8.190 nan 0.000 0.472 392 N N 0.165 118.767 118.700 -0.164 0.000 2.106 392 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 392 N C 1.817 177.330 175.510 0.005 0.000 1.029 392 N CA 1.774 54.779 53.050 -0.075 0.000 0.848 392 N CB -0.293 38.157 38.487 -0.061 0.000 1.007 392 N HN 0.398 nan 8.380 nan 0.000 0.423 393 Y N 0.453 120.608 120.300 -0.242 0.000 2.200 393 Y HA 0.061 4.610 4.550 -0.000 0.000 0.290 393 Y C -0.651 174.821 175.900 -0.713 0.000 1.137 393 Y CA 0.357 58.197 58.100 -0.434 0.000 1.163 393 Y CB -1.681 36.603 38.460 -0.293 0.000 0.988 393 Y HN 0.246 nan 8.280 nan 0.000 0.518 394 P HA -0.156 nan 4.420 nan 0.000 0.218 394 P C 1.399 178.399 177.300 -0.500 0.000 1.148 394 P CA 2.052 64.691 63.100 -0.768 0.000 0.822 394 P CB -0.013 30.800 31.700 -1.477 0.000 0.784 395 K N -0.533 119.681 120.400 -0.309 0.000 2.057 395 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 395 K C 2.026 178.569 176.600 -0.095 0.000 1.049 395 K CA 1.209 57.411 56.287 -0.141 0.000 0.931 395 K CB -0.741 31.708 32.500 -0.085 0.000 0.714 395 K HN 0.156 nan 8.250 nan 0.000 0.440 396 L N 0.553 121.690 121.223 -0.143 0.000 2.046 396 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 396 L C 2.361 179.160 176.870 -0.119 0.000 1.077 396 L CA 0.897 55.678 54.840 -0.097 0.000 0.747 396 L CB -0.636 41.383 42.059 -0.066 0.000 0.896 396 L HN -0.003 nan 8.230 nan 0.000 0.432 397 V N 0.247 119.973 119.914 -0.313 0.000 2.295 397 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 397 V C 2.835 178.926 176.094 -0.004 0.000 1.049 397 V CA 1.797 63.973 62.300 -0.207 0.000 1.024 397 V CB -0.871 30.761 31.823 -0.318 0.000 0.648 397 V HN 0.483 nan 8.190 nan 0.000 0.447 398 A N 0.610 123.513 122.820 0.138 0.000 1.873 398 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 398 A C 2.474 180.168 177.584 0.184 0.000 1.193 398 A CA 2.292 54.551 52.037 0.371 0.000 0.629 398 A CB -1.497 17.714 19.000 0.351 0.000 0.826 398 A HN 0.550 nan 8.150 nan 0.000 0.447 399 G N -0.084 108.797 108.800 0.135 0.000 2.505 399 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.220 399 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.220 399 G C 1.516 176.524 174.900 0.180 0.000 1.145 399 G CA 1.368 46.556 45.100 0.148 0.000 0.761 399 G HN 0.540 nan 8.290 nan 0.000 0.571 400 I N 0.642 121.348 120.570 0.226 0.000 2.162 400 I HA -0.076 4.094 4.170 -0.000 0.000 0.238 400 I C 2.626 178.816 176.117 0.123 0.000 1.076 400 I CA 0.492 61.985 61.300 0.322 0.000 1.353 400 I CB -0.301 37.947 38.000 0.413 0.000 1.063 400 I HN 0.044 nan 8.210 nan 0.000 0.408 401 I N 1.560 122.121 120.570 -0.014 0.000 2.208 401 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 401 I C 2.885 178.938 176.117 -0.106 0.000 1.097 401 I CA 1.845 63.035 61.300 -0.183 0.000 1.363 401 I CB -1.500 36.082 38.000 -0.696 0.000 1.051 401 I HN 0.219 nan 8.210 nan 0.000 0.413 402 A N 1.174 123.971 122.820 -0.038 0.000 1.873 402 A HA -0.212 4.107 4.320 -0.000 0.000 0.215 402 A C 2.129 179.634 177.584 -0.132 0.000 1.186 402 A CA 2.176 54.203 52.037 -0.018 0.000 0.616 402 A CB -0.918 18.111 19.000 0.049 0.000 0.823 402 A HN 0.488 nan 8.150 nan 0.000 0.442 403 N N -0.654 117.903 118.700 -0.237 0.000 2.333 403 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 403 N C 1.589 176.891 175.510 -0.348 0.000 1.018 403 N CA 0.950 53.713 53.050 -0.478 0.000 0.882 403 N CB -0.125 37.679 38.487 -1.138 0.000 0.984 403 N HN 0.290 nan 8.380 nan 0.000 0.434 404 V N 1.299 121.109 119.914 -0.174 0.000 2.332 404 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 404 V C 1.882 177.967 176.094 -0.015 0.000 1.055 404 V CA 1.876 64.198 62.300 0.037 0.000 1.038 404 V CB -0.564 31.327 31.823 0.113 0.000 0.651 404 V HN 0.423 nan 8.190 nan 0.000 0.450 405 N N 0.095 118.751 118.700 -0.074 0.000 2.058 405 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 405 N C 2.245 177.671 175.510 -0.140 0.000 1.037 405 N CA 1.829 54.828 53.050 -0.086 0.000 0.848 405 N CB -0.342 38.100 38.487 -0.075 0.000 1.021 405 N HN 0.514 nan 8.380 nan 0.000 0.422 406 R N -0.455 119.896 120.500 -0.248 0.000 2.120 406 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 406 R C 0.498 176.462 176.300 -0.560 0.000 1.123 406 R CA 1.296 57.130 56.100 -0.443 0.000 0.975 406 R CB -0.053 29.865 30.300 -0.637 0.000 0.866 406 R HN 0.376 nan 8.270 nan 0.000 0.446 407 Y N -0.574 119.692 120.300 -0.057 0.000 2.681 407 Y HA 0.318 4.868 4.550 -0.000 0.000 0.267 407 Y C 0.800 176.686 175.900 -0.024 0.000 1.166 407 Y CA -0.104 57.989 58.100 -0.011 0.000 1.209 407 Y CB 0.634 39.127 38.460 0.055 0.000 1.161 407 Y HN 0.180 nan 8.280 nan 0.000 0.534 408 G N 1.250 110.064 108.800 0.023 0.000 2.396 408 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.288 408 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.288 408 G C 0.845 175.723 174.900 -0.038 0.000 0.926 408 G CA 0.335 45.419 45.100 -0.027 0.000 1.211 408 G HN 0.700 nan 8.290 nan 0.000 0.496 409 G N -0.699 108.121 108.800 0.032 0.000 2.504 409 G HA2 0.522 4.482 3.960 -0.000 0.000 0.257 409 G HA3 0.522 4.482 3.960 -0.000 0.000 0.257 409 G C -0.140 174.776 174.900 0.026 0.000 1.451 409 G CA -1.088 44.055 45.100 0.073 0.000 1.059 409 G HN 0.395 nan 8.290 nan 0.000 0.550 410 Y N 0.857 121.168 120.300 0.018 0.000 2.350 410 Y HA 0.314 4.863 4.550 -0.000 0.000 0.340 410 Y C -1.708 174.179 175.900 -0.022 0.000 1.006 410 Y CA -1.698 56.411 58.100 0.015 0.000 1.166 410 Y CB 1.139 39.641 38.460 0.071 0.000 1.168 410 Y HN 0.192 nan 8.280 nan 0.000 0.502 411 P HA -0.083 nan 4.420 nan 0.000 0.266 411 P C -0.126 177.153 177.300 -0.035 0.000 1.193 411 P CA 0.197 63.303 63.100 0.010 0.000 0.770 411 P CB 0.580 32.277 31.700 -0.006 0.000 0.836 419 S N 1.585 117.213 115.700 -0.121 0.000 2.447 419 S HA 0.070 4.540 4.470 -0.000 0.000 0.233 419 S C 1.932 176.457 174.600 -0.124 0.000 1.006 419 S CA 1.181 59.309 58.200 -0.121 0.000 0.957 419 S CB -0.290 62.851 63.200 -0.097 0.000 0.773 419 S HN 0.436 nan 8.310 nan 0.000 0.507 420 L N 0.673 121.812 121.223 -0.139 0.000 2.109 420 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 420 L C 2.811 179.666 176.870 -0.025 0.000 1.086 420 L CA 1.224 56.015 54.840 -0.082 0.000 0.760 420 L CB -0.547 41.365 42.059 -0.245 0.000 0.910 420 L HN 0.325 nan 8.230 nan 0.000 0.437 421 Q N -0.576 119.062 119.800 -0.271 0.000 2.226 421 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 421 Q C 1.797 177.402 176.000 -0.658 0.000 0.975 421 Q CA 2.114 57.554 55.803 -0.606 0.000 0.866 421 Q CB 0.019 28.002 28.738 -1.258 0.000 0.915 421 Q HN 0.572 nan 8.270 nan 0.000 0.440 422 T N -3.463 110.821 114.554 -0.449 0.000 3.044 422 T HA 0.234 4.584 4.350 -0.000 0.000 0.260 422 T C 0.362 174.980 174.700 -0.137 0.000 1.019 422 T CA -0.492 61.430 62.100 -0.296 0.000 0.921 422 T CB 0.369 69.094 68.868 -0.240 0.000 1.053 422 T HN -0.075 nan 8.240 nan 0.000 0.533 423 N N 2.643 121.277 118.700 -0.111 0.000 2.272 423 N HA 0.411 5.151 4.740 -0.000 0.000 0.305 423 N C -3.065 172.298 175.510 -0.246 0.000 1.103 423 N CA -1.775 51.205 53.050 -0.117 0.000 0.791 423 N CB 2.429 40.860 38.487 -0.093 0.000 1.356 423 N HN 0.038 nan 8.380 nan 0.000 0.486 424 P HA 0.154 nan 4.420 nan 0.000 0.225 424 P C 1.040 177.587 177.300 -1.256 0.000 1.830 424 P CA -0.461 61.924 63.100 -1.191 0.000 1.051 424 P CB -0.637 30.551 31.700 -0.854 0.000 1.929 425 W N 1.651 122.476 121.300 -0.792 0.000 2.421 425 W HA -0.141 4.519 4.660 -0.000 0.000 0.270 425 W C 0.463 176.728 176.519 -0.423 0.000 1.233 425 W CA 0.158 57.225 57.345 -0.462 0.000 1.226 425 W CB -1.623 27.687 29.460 -0.250 0.000 1.121 425 W HN 0.081 nan 8.180 nan 0.000 0.579 426 F N 0.280 119.761 119.950 -0.781 0.000 2.797 426 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 426 F C 1.126 176.696 175.800 -0.383 0.000 1.130 426 F CA -1.162 56.426 58.000 -0.685 0.000 1.387 426 F CB -1.524 36.741 39.000 -1.225 0.000 1.107 426 F HN -0.315 nan 8.300 nan 0.000 0.577 427 L N 0.000 120.944 121.223 -0.466 0.000 2.949 427 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 427 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 427 L CB 0.000 41.860 42.059 -0.331 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502