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 3oyg_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSS GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.818 176.870 -0.087 0.000 1.165 8 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 8 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 9 D N 0.651 121.006 120.400 -0.075 0.000 2.263 9 D HA 0.064 4.704 4.640 0.000 0.000 0.208 9 D C 2.043 178.297 176.300 -0.078 0.000 0.971 9 D CA 1.636 55.595 54.000 -0.068 0.000 0.867 9 D CB -0.029 40.739 40.800 -0.053 0.000 0.929 9 D HN 0.930 nan 8.370 nan 0.000 0.492 10 A N 1.667 124.440 122.820 -0.079 0.000 1.834 10 A HA -0.248 4.072 4.320 0.000 0.000 0.216 10 A C 2.152 179.668 177.584 -0.113 0.000 1.203 10 A CA 1.553 53.538 52.037 -0.086 0.000 0.621 10 A CB -0.769 18.185 19.000 -0.076 0.000 0.841 10 A HN 0.130 nan 8.150 nan 0.000 0.446 11 E N -0.934 119.192 120.200 -0.124 0.000 2.086 11 E HA -0.229 4.121 4.350 0.000 0.000 0.200 11 E C 1.871 178.328 176.600 -0.239 0.000 1.012 11 E CA 1.471 57.765 56.400 -0.176 0.000 0.812 11 E CB -0.256 29.349 29.700 -0.158 0.000 0.743 11 E HN 0.403 nan 8.360 nan 0.000 0.453 12 L N 1.125 122.230 121.223 -0.196 0.000 2.201 12 L HA -0.145 4.195 4.340 0.000 0.000 0.212 12 L C 1.952 178.733 176.870 -0.149 0.000 1.105 12 L CA 1.412 56.135 54.840 -0.194 0.000 0.775 12 L CB -0.460 41.530 42.059 -0.115 0.000 0.913 12 L HN 0.095 nan 8.230 nan 0.000 0.440 13 D N -0.700 119.628 120.400 -0.121 0.000 2.077 13 D HA -0.200 4.440 4.640 0.000 0.000 0.196 13 D C 2.060 178.294 176.300 -0.109 0.000 0.986 13 D CA 1.035 54.980 54.000 -0.091 0.000 0.829 13 D CB 0.251 41.003 40.800 -0.080 0.000 0.983 13 D HN 0.273 nan 8.370 nan 0.000 0.453 14 Q N 0.103 119.810 119.800 -0.155 0.000 2.173 14 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 14 Q C 2.143 178.075 176.000 -0.112 0.000 0.989 14 Q CA 0.990 56.680 55.803 -0.188 0.000 0.872 14 Q CB -0.228 28.378 28.738 -0.219 0.000 0.909 14 Q HN 0.214 nan 8.270 nan 0.000 0.420 15 L N -0.458 120.654 121.223 -0.185 0.000 2.056 15 L HA -0.131 4.210 4.340 0.000 0.000 0.207 15 L C 1.814 178.643 176.870 -0.068 0.000 1.078 15 L CA 1.469 56.171 54.840 -0.230 0.000 0.749 15 L CB -0.286 41.480 42.059 -0.489 0.000 0.901 15 L HN 0.261 nan 8.230 nan 0.000 0.433 16 L N -0.542 120.664 121.223 -0.029 0.000 2.046 16 L HA -0.229 4.111 4.340 0.000 0.000 0.208 16 L C 2.087 179.015 176.870 0.097 0.000 1.077 16 L CA 1.493 56.369 54.840 0.060 0.000 0.747 16 L CB -0.490 41.596 42.059 0.045 0.000 0.896 16 L HN 0.508 nan 8.230 nan 0.000 0.432 17 Q N -0.150 119.704 119.800 0.090 0.000 2.265 17 Q HA 0.123 4.463 4.340 0.000 0.000 0.217 17 Q C 1.109 177.228 176.000 0.198 0.000 0.916 17 Q CA 0.544 56.430 55.803 0.138 0.000 0.948 17 Q CB -0.011 28.806 28.738 0.133 0.000 1.020 17 Q HN 0.391 nan 8.270 nan 0.000 0.462 18 G N 0.665 109.563 108.800 0.163 0.000 2.212 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.266 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.266 18 G C -0.114 174.859 174.900 0.122 0.000 0.978 18 G CA 0.556 45.739 45.100 0.138 0.000 0.632 18 G HN 0.655 nan 8.290 nan 0.000 0.537 19 H N -0.871 118.229 119.070 0.049 0.000 2.836 19 H HA 0.431 4.987 4.556 0.000 0.000 0.368 19 H C 0.272 175.652 175.328 0.086 0.000 1.164 19 H CA 0.855 56.939 56.048 0.060 0.000 1.425 19 H CB 0.289 30.061 29.762 0.017 0.000 1.414 19 H HN 0.370 nan 8.280 nan 0.000 0.614 20 Y N 1.662 122.033 120.300 0.119 0.000 2.320 20 Y HA 0.414 4.965 4.550 0.000 0.000 0.334 20 Y C -1.199 174.746 175.900 0.074 0.000 1.055 20 Y CA -0.856 57.297 58.100 0.089 0.000 1.143 20 Y CB 0.268 38.779 38.460 0.085 0.000 1.193 20 Y HN 0.425 nan 8.280 nan 0.000 0.477 21 I N 6.121 126.239 120.570 -0.754 0.000 2.509 21 I HA 0.270 4.440 4.170 0.000 0.000 0.293 21 I C -0.499 175.149 176.117 -0.782 0.000 1.020 21 I CA -0.972 59.952 61.300 -0.626 0.000 1.088 21 I CB 1.812 39.589 38.000 -0.371 0.000 1.267 21 I HN 0.526 nan 8.210 nan 0.000 0.430 22 K N 4.110 124.253 120.400 -0.427 0.000 2.447 22 K HA 0.295 4.615 4.320 0.000 0.000 0.281 22 K C 0.978 177.607 176.600 0.049 0.000 1.031 22 K CA 1.239 57.458 56.287 -0.113 0.000 1.019 22 K CB 0.025 32.568 32.500 0.071 0.000 0.918 22 K HN 0.940 nan 8.250 nan 0.000 0.476 23 G N 3.854 112.718 108.800 0.107 0.000 2.259 23 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 23 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 23 G C -0.537 174.422 174.900 0.098 0.000 1.001 23 G CA -0.243 44.897 45.100 0.067 0.000 0.627 23 G HN 0.631 nan 8.290 nan 0.000 0.501 24 Y N 3.067 123.459 120.300 0.153 0.000 2.595 24 Y HA 0.476 5.027 4.550 0.000 0.000 0.336 24 Y C -1.833 174.290 175.900 0.373 0.000 0.996 24 Y CA -2.133 56.148 58.100 0.303 0.000 1.260 24 Y CB 1.190 39.657 38.460 0.010 0.000 1.108 24 Y HN 0.008 nan 8.280 nan 0.000 0.509 25 P HA -0.022 nan 4.420 nan 0.000 0.262 25 P C 0.594 178.207 177.300 0.521 0.000 1.182 25 P CA 0.252 63.650 63.100 0.497 0.000 0.761 25 P CB 0.849 32.822 31.700 0.456 0.000 0.795 26 K N 3.247 123.897 120.400 0.416 0.000 2.288 26 K HA -0.165 4.155 4.320 0.000 0.000 0.201 26 K C 1.885 178.587 176.600 0.169 0.000 1.048 26 K CA 1.902 58.405 56.287 0.361 0.000 0.956 26 K CB -1.214 31.459 32.500 0.288 0.000 0.746 26 K HN 0.778 nan 8.250 nan 0.000 0.461 27 Q N -1.429 118.362 119.800 -0.016 0.000 2.436 27 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 27 Q C -0.298 175.478 176.000 -0.374 0.000 0.965 27 Q CA 0.352 56.017 55.803 -0.229 0.000 0.910 27 Q CB -0.499 28.026 28.738 -0.354 0.000 0.980 27 Q HN 0.645 nan 8.270 nan 0.000 0.491 28 Y N 1.661 121.902 120.300 -0.098 0.000 2.361 28 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 28 Y C 0.279 175.945 175.900 -0.389 0.000 1.101 28 Y CA -1.056 56.867 58.100 -0.296 0.000 1.137 28 Y CB 1.521 39.678 38.460 -0.504 0.000 1.207 28 Y HN -0.026 nan 8.280 nan 0.000 0.463 29 T N 0.081 114.575 114.554 -0.100 0.000 2.729 29 T HA 0.411 4.762 4.350 0.000 0.000 0.296 29 T C -0.961 173.717 174.700 -0.036 0.000 0.928 29 T CA -0.614 61.478 62.100 -0.012 0.000 1.045 29 T CB -0.432 68.486 68.868 0.083 0.000 0.902 29 T HN 0.358 nan 8.240 nan 0.000 0.500 30 Y N 3.876 124.305 120.300 0.214 0.000 2.320 30 Y HA 0.579 5.130 4.550 0.000 0.000 0.334 30 Y C 0.100 176.132 175.900 0.220 0.000 1.055 30 Y CA -1.437 56.748 58.100 0.143 0.000 1.143 30 Y CB 0.759 39.272 38.460 0.089 0.000 1.193 30 Y HN 0.805 nan 8.280 nan 0.000 0.477 31 F N 0.621 120.677 119.950 0.178 0.000 2.675 31 F HA 0.781 5.308 4.527 0.000 0.000 0.324 31 F C -1.856 174.005 175.800 0.101 0.000 1.106 31 F CA -1.693 56.377 58.000 0.116 0.000 0.970 31 F CB 1.152 40.195 39.000 0.072 0.000 1.385 31 F HN 0.314 nan 8.300 nan 0.000 0.489 32 L N 1.232 122.636 121.223 0.301 0.000 2.334 32 L HA 0.664 5.005 4.340 0.000 0.000 0.275 32 L C -0.943 176.094 176.870 0.278 0.000 1.036 32 L CA -0.242 54.706 54.840 0.180 0.000 0.807 32 L CB 1.673 43.807 42.059 0.125 0.000 1.231 32 L HN 0.929 nan 8.230 nan 0.000 0.438 33 E N 2.578 122.882 120.200 0.173 0.000 2.422 33 E HA 0.116 4.466 4.350 0.000 0.000 0.289 33 E C -1.243 175.418 176.600 0.102 0.000 0.985 33 E CA -0.554 55.954 56.400 0.180 0.000 0.812 33 E CB 1.045 30.922 29.700 0.296 0.000 1.226 33 E HN 0.724 nan 8.360 nan 0.000 0.419 34 D N 2.732 123.182 120.400 0.084 0.000 2.882 34 D HA -0.220 4.420 4.640 0.000 0.000 0.229 34 D C 0.654 176.984 176.300 0.050 0.000 1.167 34 D CA 2.045 56.081 54.000 0.059 0.000 0.759 34 D CB -1.368 39.465 40.800 0.055 0.000 1.088 34 D HN 1.033 nan 8.370 nan 0.000 0.425 35 G N -0.722 108.109 108.800 0.051 0.000 2.160 35 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 35 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 35 G C 0.089 175.012 174.900 0.038 0.000 1.022 35 G CA 0.688 45.812 45.100 0.040 0.000 0.741 35 G HN 0.494 nan 8.290 nan 0.000 0.508 36 K N -0.642 119.782 120.400 0.041 0.000 2.501 36 K HA 0.556 4.876 4.320 0.000 0.000 0.252 36 K C 0.108 176.714 176.600 0.011 0.000 0.934 36 K CA -0.860 55.448 56.287 0.036 0.000 0.797 36 K CB 2.791 35.322 32.500 0.051 0.000 1.270 36 K HN 0.092 nan 8.250 nan 0.000 0.431 37 V N 3.957 123.879 119.914 0.013 0.000 2.485 37 V HA 0.094 4.214 4.120 0.000 0.000 0.287 37 V C 0.074 176.136 176.094 -0.053 0.000 1.022 37 V CA 0.170 62.464 62.300 -0.010 0.000 1.067 37 V CB 0.026 31.867 31.823 0.029 0.000 0.967 37 V HN 0.613 nan 8.190 nan 0.000 0.479 38 K N 3.423 123.654 120.400 -0.283 0.000 2.295 38 K HA 0.865 5.185 4.320 0.000 0.000 0.239 38 K C -1.125 175.196 176.600 -0.465 0.000 0.991 38 K CA -0.835 55.189 56.287 -0.437 0.000 0.845 38 K CB 2.723 34.773 32.500 -0.750 0.000 1.197 38 K HN 0.413 nan 8.250 nan 0.000 0.441 39 V N -0.191 119.544 119.914 -0.298 0.000 3.049 39 V HA 0.356 4.476 4.120 0.000 0.000 0.309 39 V C -1.400 174.586 176.094 -0.180 0.000 1.148 39 V CA -0.472 61.682 62.300 -0.243 0.000 0.990 39 V CB 2.262 33.957 31.823 -0.213 0.000 1.039 39 V HN 0.758 nan 8.190 nan 0.000 0.430 40 S N 5.729 121.361 115.700 -0.113 0.000 2.434 40 S HA 0.579 5.049 4.470 0.000 0.000 0.318 40 S C -0.207 174.287 174.600 -0.176 0.000 1.062 40 S CA -0.623 57.559 58.200 -0.029 0.000 1.116 40 S CB -0.229 63.039 63.200 0.114 0.000 0.977 40 S HN 0.709 nan 8.310 nan 0.000 0.480 41 R N 3.783 124.130 120.500 -0.254 0.000 2.668 41 R HA 0.343 4.684 4.340 0.000 0.000 0.279 41 R C -1.772 174.432 176.300 -0.159 0.000 0.976 41 R CA -2.196 53.673 56.100 -0.384 0.000 0.978 41 R CB 0.548 30.542 30.300 -0.511 0.000 1.133 41 R HN 0.306 nan 8.270 nan 0.000 0.484 42 P HA -0.212 nan 4.420 nan 0.000 0.218 42 P C 0.171 177.448 177.300 -0.039 0.000 1.154 42 P CA 1.525 64.609 63.100 -0.027 0.000 0.872 42 P CB 0.288 31.988 31.700 -0.001 0.000 0.790 43 E N -1.184 118.980 120.200 -0.061 0.000 2.478 43 E HA 0.276 4.627 4.350 0.000 0.000 0.198 43 E C 1.269 177.846 176.600 -0.038 0.000 1.046 43 E CA 0.733 57.108 56.400 -0.041 0.000 0.870 43 E CB -0.479 29.198 29.700 -0.038 0.000 0.818 43 E HN 0.298 nan 8.360 nan 0.000 0.527 44 G N -1.124 107.647 108.800 -0.049 0.000 2.315 44 G HA2 -0.052 3.908 3.960 0.000 0.000 0.296 44 G HA3 -0.052 3.908 3.960 0.000 0.000 0.296 44 G C -1.341 173.534 174.900 -0.041 0.000 1.289 44 G CA -0.644 44.438 45.100 -0.031 0.000 0.996 44 G HN 0.007 nan 8.290 nan 0.000 0.487 45 V N 2.117 122.024 119.914 -0.011 0.000 2.383 45 V HA 0.581 4.701 4.120 0.000 0.000 0.275 45 V C -0.119 175.962 176.094 -0.022 0.000 1.036 45 V CA -0.569 61.730 62.300 -0.002 0.000 0.889 45 V CB 1.293 33.163 31.823 0.077 0.000 0.985 45 V HN 0.628 nan 8.190 nan 0.000 0.459 46 K N 4.489 124.872 120.400 -0.028 0.000 2.208 46 K HA 0.637 4.957 4.320 0.000 0.000 0.247 46 K C -0.632 176.006 176.600 0.063 0.000 0.953 46 K CA -0.832 55.470 56.287 0.025 0.000 0.837 46 K CB 2.726 35.295 32.500 0.114 0.000 1.131 46 K HN 0.436 nan 8.250 nan 0.000 0.431 47 I N 2.269 122.902 120.570 0.106 0.000 2.441 47 I HA 0.188 4.358 4.170 0.000 0.000 0.287 47 I C 0.303 176.656 176.117 0.394 0.000 1.049 47 I CA -0.338 61.082 61.300 0.199 0.000 1.381 47 I CB 0.478 38.614 38.000 0.227 0.000 1.409 47 I HN 0.277 nan 8.210 nan 0.000 0.523 48 I N 8.896 129.662 120.570 0.327 0.000 2.291 48 I HA 0.257 4.427 4.170 0.000 0.000 0.290 48 I C -2.054 174.206 176.117 0.238 0.000 1.050 48 I CA -1.827 59.708 61.300 0.391 0.000 1.245 48 I CB 0.505 38.764 38.000 0.432 0.000 1.405 48 I HN 0.303 nan 8.210 nan 0.000 0.478 49 P HA 0.258 nan 4.420 nan 0.000 0.277 49 P C -2.602 174.627 177.300 -0.119 0.000 1.240 49 P CA -1.819 61.256 63.100 -0.042 0.000 0.798 49 P CB 0.032 31.572 31.700 -0.266 0.000 0.979 50 P HA 0.031 nan 4.420 nan 0.000 0.269 50 P C 1.027 178.180 177.300 -0.244 0.000 1.209 50 P CA 0.119 63.134 63.100 -0.141 0.000 0.776 50 P CB 0.701 32.333 31.700 -0.112 0.000 0.876 51 Q N 2.261 121.924 119.800 -0.228 0.000 2.217 51 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 51 Q C 1.791 177.625 176.000 -0.276 0.000 0.988 51 Q CA 2.473 58.101 55.803 -0.293 0.000 0.878 51 Q CB -0.342 28.280 28.738 -0.193 0.000 0.909 51 Q HN 0.593 nan 8.270 nan 0.000 0.424 52 S N -0.973 114.606 115.700 -0.201 0.000 2.603 52 S HA -0.066 4.405 4.470 0.000 0.000 0.229 52 S C 0.809 175.298 174.600 -0.184 0.000 0.972 52 S CA 0.934 59.034 58.200 -0.167 0.000 0.935 52 S CB 0.217 63.345 63.200 -0.119 0.000 0.769 52 S HN 0.310 nan 8.310 nan 0.000 0.536 53 D N 1.321 121.574 120.400 -0.245 0.000 2.388 53 D HA 0.220 4.861 4.640 0.000 0.000 0.208 53 D C 2.099 178.191 176.300 -0.346 0.000 1.035 53 D CA 0.216 54.063 54.000 -0.256 0.000 0.875 53 D CB 0.011 40.659 40.800 -0.253 0.000 0.984 53 D HN 0.360 nan 8.370 nan 0.000 0.508 54 R N 0.598 120.799 120.500 -0.499 0.000 2.073 54 R HA -0.151 4.189 4.340 0.000 0.000 0.234 54 R C 2.207 178.290 176.300 -0.362 0.000 1.134 54 R CA 1.388 57.057 56.100 -0.717 0.000 0.952 54 R CB -0.248 29.342 30.300 -1.183 0.000 0.850 54 R HN 0.208 nan 8.270 nan 0.000 0.433 55 Q N 1.520 121.168 119.800 -0.254 0.000 2.062 55 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 55 Q C 2.081 178.020 176.000 -0.102 0.000 0.996 55 Q CA 2.094 57.814 55.803 -0.138 0.000 0.859 55 Q CB -0.103 28.563 28.738 -0.120 0.000 0.920 55 Q HN 0.176 nan 8.270 nan 0.000 0.415 56 K N -0.038 120.292 120.400 -0.118 0.000 2.147 56 K HA -0.134 4.187 4.320 0.000 0.000 0.205 56 K C 2.022 178.584 176.600 -0.063 0.000 1.049 56 K CA 1.393 57.632 56.287 -0.080 0.000 0.936 56 K CB -0.111 32.339 32.500 -0.084 0.000 0.722 56 K HN 0.389 nan 8.250 nan 0.000 0.446 57 I N 0.527 121.037 120.570 -0.100 0.000 2.163 57 I HA -0.254 3.916 4.170 0.000 0.000 0.240 57 I C 2.223 178.364 176.117 0.040 0.000 1.081 57 I CA 0.828 62.093 61.300 -0.058 0.000 1.353 57 I CB -0.201 37.681 38.000 -0.197 0.000 1.054 57 I HN -0.050 nan 8.210 nan 0.000 0.407 58 V N 0.825 120.778 119.914 0.063 0.000 2.332 58 V HA -0.289 3.831 4.120 0.000 0.000 0.248 58 V C 2.429 178.556 176.094 0.056 0.000 1.055 58 V CA 1.641 63.995 62.300 0.090 0.000 1.038 58 V CB -0.559 31.315 31.823 0.084 0.000 0.651 58 V HN 0.339 nan 8.190 nan 0.000 0.450 59 L N -0.420 120.817 121.223 0.023 0.000 2.046 59 L HA -0.201 4.139 4.340 0.000 0.000 0.208 59 L C 2.498 179.388 176.870 0.033 0.000 1.077 59 L CA 1.944 56.801 54.840 0.028 0.000 0.747 59 L CB -0.592 41.468 42.059 0.001 0.000 0.896 59 L HN 0.319 nan 8.230 nan 0.000 0.432 60 Q N -1.275 118.538 119.800 0.021 0.000 2.084 60 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 60 Q C 2.261 178.269 176.000 0.013 0.000 0.978 60 Q CA 1.743 57.555 55.803 0.014 0.000 0.844 60 Q CB -0.308 28.447 28.738 0.028 0.000 0.898 60 Q HN 0.673 nan 8.270 nan 0.000 0.426 61 A N 0.213 123.061 122.820 0.046 0.000 1.865 61 A HA -0.282 4.039 4.320 0.000 0.000 0.217 61 A C 1.797 179.384 177.584 0.004 0.000 1.191 61 A CA 2.038 54.099 52.037 0.041 0.000 0.623 61 A CB -0.989 18.055 19.000 0.073 0.000 0.826 61 A HN 0.540 nan 8.150 nan 0.000 0.444 62 H N 0.197 119.224 119.070 -0.071 0.000 2.353 62 H HA -0.077 4.479 4.556 0.000 0.000 0.300 62 H C 1.629 176.814 175.328 -0.238 0.000 1.090 62 H CA 2.007 57.985 56.048 -0.118 0.000 1.327 62 H CB -0.105 29.595 29.762 -0.105 0.000 1.383 62 H HN 0.398 nan 8.280 nan 0.000 0.508 63 N N 0.134 118.647 118.700 -0.310 0.000 2.494 63 N HA -0.052 4.688 4.740 0.000 0.000 0.182 63 N C 1.815 177.103 175.510 -0.371 0.000 1.076 63 N CA 0.525 53.262 53.050 -0.523 0.000 0.908 63 N CB -0.072 38.269 38.487 -0.244 0.000 0.967 63 N HN 0.419 nan 8.380 nan 0.000 0.449 64 L N -0.176 120.911 121.223 -0.225 0.000 1.990 64 L HA -0.144 4.196 4.340 0.000 0.000 0.213 64 L C 1.426 178.223 176.870 -0.122 0.000 1.072 64 L CA 1.654 56.418 54.840 -0.125 0.000 0.755 64 L CB -0.223 41.790 42.059 -0.077 0.000 0.889 64 L HN 0.128 nan 8.230 nan 0.000 0.432 65 A N -3.613 119.107 122.820 -0.167 0.000 2.630 65 A HA 0.187 4.507 4.320 0.000 0.000 0.287 65 A C -0.020 177.514 177.584 -0.084 0.000 1.040 65 A CA -0.409 51.578 52.037 -0.084 0.000 0.971 65 A CB -0.116 18.860 19.000 -0.041 0.000 1.241 65 A HN 0.445 nan 8.150 nan 0.000 0.558 66 H N 1.461 120.311 119.070 -0.366 0.000 2.677 66 H HA -0.141 4.415 4.556 0.000 0.000 0.321 66 H C 0.250 175.381 175.328 -0.329 0.000 1.171 66 H CA 1.288 56.978 56.048 -0.597 0.000 1.139 66 H CB -1.986 27.631 29.762 -0.242 0.000 1.515 66 H HN 0.736 nan 8.280 nan 0.000 0.423 67 T N -2.029 112.377 114.554 -0.248 0.000 2.904 67 T HA 0.531 4.881 4.350 0.000 0.000 0.290 67 T C 1.373 176.169 174.700 0.159 0.000 1.018 67 T CA -0.267 61.830 62.100 -0.006 0.000 1.075 67 T CB 2.498 71.355 68.868 -0.019 0.000 0.986 67 T HN 0.395 nan 8.240 nan 0.000 0.523 68 G N 0.322 109.196 108.800 0.123 0.000 2.485 68 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 68 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 68 G C 0.882 175.823 174.900 0.068 0.000 1.459 68 G CA -0.577 44.595 45.100 0.121 0.000 1.060 68 G HN 0.806 nan 8.290 nan 0.000 0.546 69 R N -0.553 119.969 120.500 0.037 0.000 2.075 69 R HA -0.070 4.270 4.340 0.000 0.000 0.230 69 R C 2.339 178.635 176.300 -0.007 0.000 1.140 69 R CA 1.697 57.793 56.100 -0.007 0.000 0.928 69 R CB -0.378 29.923 30.300 0.001 0.000 0.834 69 R HN 0.516 nan 8.270 nan 0.000 0.429 70 E N 0.268 120.470 120.200 0.003 0.000 2.072 70 E HA -0.103 4.248 4.350 0.000 0.000 0.190 70 E C 1.858 178.455 176.600 -0.004 0.000 0.982 70 E CA 1.178 57.574 56.400 -0.006 0.000 0.803 70 E CB -0.267 29.432 29.700 -0.001 0.000 0.755 70 E HN 0.447 nan 8.360 nan 0.000 0.453 71 A N 0.831 123.655 122.820 0.008 0.000 2.015 71 A HA -0.118 4.202 4.320 0.000 0.000 0.219 71 A C 2.371 179.957 177.584 0.005 0.000 1.163 71 A CA 1.812 53.852 52.037 0.005 0.000 0.646 71 A CB -0.623 18.383 19.000 0.009 0.000 0.806 71 A HN 0.206 nan 8.150 nan 0.000 0.448 72 T N -0.124 114.440 114.554 0.016 0.000 2.809 72 T HA -0.058 4.292 4.350 0.000 0.000 0.260 72 T C 1.867 176.565 174.700 -0.004 0.000 1.039 72 T CA 1.261 63.376 62.100 0.024 0.000 1.141 72 T CB -0.359 68.550 68.868 0.069 0.000 0.869 72 T HN 0.354 nan 8.240 nan 0.000 0.437 73 L N 1.043 122.248 121.223 -0.029 0.000 2.012 73 L HA -0.057 4.283 4.340 0.000 0.000 0.210 73 L C 2.180 179.019 176.870 -0.052 0.000 1.073 73 L CA 1.607 56.407 54.840 -0.067 0.000 0.748 73 L CB -0.535 41.472 42.059 -0.087 0.000 0.891 73 L HN 0.212 nan 8.230 nan 0.000 0.431 74 L N -0.556 120.648 121.223 -0.031 0.000 2.079 74 L HA -0.236 4.104 4.340 0.000 0.000 0.210 74 L C 2.676 179.538 176.870 -0.015 0.000 1.081 74 L CA 1.111 55.937 54.840 -0.023 0.000 0.752 74 L CB -0.709 41.342 42.059 -0.014 0.000 0.896 74 L HN 0.230 nan 8.230 nan 0.000 0.433 75 K N 0.269 120.666 120.400 -0.005 0.000 2.002 75 K HA -0.098 4.222 4.320 0.000 0.000 0.209 75 K C 2.062 178.679 176.600 0.028 0.000 1.048 75 K CA 1.556 57.848 56.287 0.009 0.000 0.930 75 K CB -0.458 32.052 32.500 0.017 0.000 0.714 75 K HN 0.303 nan 8.250 nan 0.000 0.438 76 I N 1.139 121.732 120.570 0.039 0.000 2.163 76 I HA -0.261 3.909 4.170 0.000 0.000 0.243 76 I C 2.418 178.570 176.117 0.057 0.000 1.085 76 I CA 1.304 62.666 61.300 0.103 0.000 1.347 76 I CB -0.534 37.481 38.000 0.026 0.000 1.044 76 I HN 0.035 nan 8.210 nan 0.000 0.408 77 A N 1.003 123.807 122.820 -0.027 0.000 2.076 77 A HA -0.232 4.089 4.320 0.000 0.000 0.220 77 A C 2.010 179.583 177.584 -0.018 0.000 1.160 77 A CA 1.803 53.824 52.037 -0.027 0.000 0.653 77 A CB -0.752 18.225 19.000 -0.038 0.000 0.801 77 A HN 0.450 nan 8.150 nan 0.000 0.455 78 N N -0.186 118.497 118.700 -0.029 0.000 2.094 78 N HA -0.124 4.617 4.740 0.000 0.000 0.191 78 N C 1.466 176.912 175.510 -0.107 0.000 1.023 78 N CA 1.702 54.721 53.050 -0.052 0.000 0.857 78 N CB -0.252 38.208 38.487 -0.045 0.000 1.013 78 N HN 0.583 nan 8.380 nan 0.000 0.426 79 L N -2.314 118.789 121.223 -0.200 0.000 2.547 79 L HA 0.193 4.533 4.340 0.000 0.000 0.218 79 L C -0.240 176.352 176.870 -0.463 0.000 1.048 79 L CA 0.097 54.665 54.840 -0.453 0.000 0.859 79 L CB 0.172 41.714 42.059 -0.862 0.000 1.128 79 L HN -0.026 nan 8.230 nan 0.000 0.483 80 Y N -1.699 118.652 120.300 0.085 0.000 2.549 80 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 80 Y C -0.787 175.200 175.900 0.144 0.000 1.053 80 Y CA -1.185 57.008 58.100 0.155 0.000 1.105 80 Y CB 1.464 40.079 38.460 0.258 0.000 1.258 80 Y HN -0.095 nan 8.280 nan 0.000 0.478 81 W N 3.156 124.586 121.300 0.216 0.000 3.022 81 W HA 0.608 5.268 4.660 0.000 0.000 0.335 81 W C -2.213 174.448 176.519 0.236 0.000 1.133 81 W CA -1.204 56.165 57.345 0.039 0.000 1.219 81 W CB 1.409 30.858 29.460 -0.018 0.000 1.409 81 W HN 0.621 nan 8.180 nan 0.000 0.507 82 W N 4.284 124.981 121.300 -1.005 0.000 3.005 82 W HA 0.743 5.403 4.660 0.000 0.000 0.343 82 W C -3.078 172.355 176.519 -1.810 0.000 1.243 82 W CA -2.587 54.042 57.345 -1.192 0.000 1.186 82 W CB -0.038 29.142 29.460 -0.467 0.000 1.453 82 W HN 0.163 nan 8.180 nan 0.000 0.575 83 P HA 0.085 nan 4.420 nan 0.000 0.268 83 P C -0.416 176.651 177.300 -0.389 0.000 1.204 83 P CA 0.470 63.145 63.100 -0.707 0.000 0.768 83 P CB 0.421 31.833 31.700 -0.480 0.000 0.842 84 N N 1.496 119.989 118.700 -0.345 0.000 2.727 84 N HA -0.184 4.556 4.740 0.000 0.000 0.251 84 N C 0.690 176.051 175.510 -0.248 0.000 1.040 84 N CA 0.646 53.570 53.050 -0.211 0.000 0.712 84 N CB -1.493 36.939 38.487 -0.092 0.000 0.912 84 N HN 0.540 nan 8.380 nan 0.000 0.545 85 M N -0.074 119.212 119.600 -0.524 0.000 2.117 85 M HA -0.137 4.343 4.480 0.000 0.000 0.262 85 M C 2.096 178.230 176.300 -0.277 0.000 1.065 85 M CA 1.771 56.681 55.300 -0.650 0.000 1.114 85 M CB -0.105 31.879 32.600 -1.026 0.000 1.361 85 M HN 0.224 nan 8.290 nan 0.000 0.408 86 R N 0.207 120.576 120.500 -0.218 0.000 2.120 86 R HA -0.117 4.223 4.340 0.000 0.000 0.234 86 R C 2.091 178.339 176.300 -0.087 0.000 1.123 86 R CA 1.237 57.258 56.100 -0.132 0.000 0.975 86 R CB -0.241 29.997 30.300 -0.103 0.000 0.866 86 R HN 0.365 nan 8.270 nan 0.000 0.446 87 K N 0.327 120.686 120.400 -0.068 0.000 2.063 87 K HA -0.150 4.171 4.320 0.000 0.000 0.208 87 K C 1.470 178.054 176.600 -0.027 0.000 1.048 87 K CA 1.518 57.782 56.287 -0.039 0.000 0.928 87 K CB -0.022 32.462 32.500 -0.025 0.000 0.713 87 K HN 0.175 nan 8.250 nan 0.000 0.442 88 D N 0.284 120.695 120.400 0.018 0.000 2.183 88 D HA -0.095 4.546 4.640 0.000 0.000 0.203 88 D C 1.969 178.268 176.300 -0.002 0.000 0.969 88 D CA 0.774 54.805 54.000 0.052 0.000 0.842 88 D CB -0.012 40.924 40.800 0.227 0.000 0.957 88 D HN -0.056 nan 8.370 nan 0.000 0.484 89 V N 0.870 120.764 119.914 -0.035 0.000 2.261 89 V HA -0.204 3.917 4.120 0.000 0.000 0.246 89 V C 2.711 178.704 176.094 -0.169 0.000 1.047 89 V CA 1.064 63.313 62.300 -0.086 0.000 1.015 89 V CB -0.470 31.298 31.823 -0.093 0.000 0.642 89 V HN 0.038 nan 8.190 nan 0.000 0.446 90 V N -0.189 119.621 119.914 -0.174 0.000 2.392 90 V HA -0.318 3.802 4.120 0.000 0.000 0.249 90 V C 2.431 178.387 176.094 -0.230 0.000 1.059 90 V CA 2.306 64.447 62.300 -0.265 0.000 1.051 90 V CB -0.723 31.014 31.823 -0.144 0.000 0.658 90 V HN 0.544 nan 8.190 nan 0.000 0.455 91 K N -0.570 119.751 120.400 -0.131 0.000 2.044 91 K HA -0.262 4.058 4.320 0.000 0.000 0.210 91 K C 2.333 178.855 176.600 -0.130 0.000 1.049 91 K CA 1.727 57.955 56.287 -0.099 0.000 0.927 91 K CB -0.094 32.368 32.500 -0.064 0.000 0.713 91 K HN 0.386 nan 8.250 nan 0.000 0.443 92 Q N 0.374 120.076 119.800 -0.163 0.000 2.123 92 Q HA -0.073 4.268 4.340 0.000 0.000 0.199 92 Q C 2.246 178.075 176.000 -0.286 0.000 0.966 92 Q CA 0.987 56.674 55.803 -0.193 0.000 0.845 92 Q CB -0.093 28.534 28.738 -0.186 0.000 0.907 92 Q HN 0.392 nan 8.270 nan 0.000 0.439 93 L N -0.458 120.533 121.223 -0.387 0.000 2.012 93 L HA -0.131 4.209 4.340 0.000 0.000 0.210 93 L C 2.272 179.033 176.870 -0.182 0.000 1.073 93 L CA 1.360 55.942 54.840 -0.431 0.000 0.748 93 L CB -1.001 40.628 42.059 -0.716 0.000 0.891 93 L HN 0.251 nan 8.230 nan 0.000 0.431 94 G N -0.158 108.559 108.800 -0.137 0.000 2.535 94 G HA2 -0.187 3.774 3.960 0.000 0.000 0.218 94 G HA3 -0.187 3.774 3.960 0.000 0.000 0.218 94 G C 1.581 176.471 174.900 -0.017 0.000 1.122 94 G CA 0.261 45.375 45.100 0.024 0.000 0.769 94 G HN 0.390 nan 8.290 nan 0.000 0.549 95 R N -1.203 119.262 120.500 -0.058 0.000 2.437 95 R HA 0.180 4.520 4.340 0.000 0.000 0.257 95 R C -0.059 176.223 176.300 -0.030 0.000 0.927 95 R CA -0.348 55.727 56.100 -0.042 0.000 1.078 95 R CB 0.216 30.487 30.300 -0.049 0.000 1.161 95 R HN 0.216 nan 8.270 nan 0.000 0.529 96 C N 2.109 121.388 119.300 -0.035 0.000 2.227 96 C HA 0.167 4.627 4.460 0.000 0.000 0.333 96 C C 1.773 176.788 174.990 0.042 0.000 1.145 96 C CA -0.443 58.593 59.018 0.029 0.000 1.643 96 C CB 0.397 28.180 27.740 0.071 0.000 2.185 96 C HN 0.464 nan 8.230 nan 0.000 0.497 97 Q N 2.664 122.483 119.800 0.030 0.000 2.050 97 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 97 Q C 2.089 178.092 176.000 0.006 0.000 0.980 97 Q CA 2.282 58.091 55.803 0.009 0.000 0.840 97 Q CB -0.018 28.721 28.738 0.002 0.000 0.898 97 Q HN 0.915 nan 8.270 nan 0.000 0.424 98 Q N -1.285 118.515 119.800 -0.000 0.000 2.096 98 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 98 Q C 2.358 178.332 176.000 -0.043 0.000 0.982 98 Q CA 1.753 57.519 55.803 -0.061 0.000 0.850 98 Q CB -0.309 28.316 28.738 -0.188 0.000 0.901 98 Q HN 0.439 nan 8.270 nan 0.000 0.422 99 C N 0.147 119.467 119.300 0.034 0.000 2.429 99 C HA -0.089 4.371 4.460 0.000 0.000 0.277 99 C C 2.478 177.490 174.990 0.037 0.000 1.262 99 C CA 0.503 59.570 59.018 0.082 0.000 1.733 99 C CB -0.923 26.946 27.740 0.215 0.000 2.010 99 C HN 0.492 nan 8.230 nan 0.000 0.483 100 L N 1.162 122.395 121.223 0.017 0.000 2.083 100 L HA -0.109 4.231 4.340 0.000 0.000 0.209 100 L C 2.307 179.148 176.870 -0.050 0.000 1.083 100 L CA 1.636 56.454 54.840 -0.036 0.000 0.752 100 L CB -0.540 41.498 42.059 -0.036 0.000 0.899 100 L HN 0.503 nan 8.230 nan 0.000 0.433 101 I N -5.107 115.473 120.570 0.016 0.000 3.603 101 I HA 0.017 4.188 4.170 0.000 0.000 0.297 101 I C 1.661 177.884 176.117 0.176 0.000 1.269 101 I CA 0.565 61.922 61.300 0.096 0.000 1.361 101 I CB -0.048 37.991 38.000 0.066 0.000 1.063 101 I HN -0.037 nan 8.210 nan 0.000 0.448 102 T N 0.171 114.791 114.554 0.110 0.000 3.038 102 T HA 0.199 4.549 4.350 0.000 0.000 0.244 102 T C 0.796 175.588 174.700 0.153 0.000 1.016 102 T CA -0.132 62.040 62.100 0.120 0.000 1.098 102 T CB -0.167 68.718 68.868 0.029 0.000 0.954 102 T HN 0.223 nan 8.240 nan 0.000 0.469 103 N N 1.958 120.706 118.700 0.079 0.000 2.381 103 N HA 0.439 5.179 4.740 0.000 0.000 0.241 103 N C -0.092 175.463 175.510 0.074 0.000 1.279 103 N CA -0.024 53.057 53.050 0.053 0.000 0.896 103 N CB 0.314 38.803 38.487 0.003 0.000 1.118 103 N HN 0.392 nan 8.380 nan 0.000 0.438 104 A N 0.162 123.033 122.820 0.084 0.000 2.271 104 A HA 0.416 4.736 4.320 0.000 0.000 0.288 104 A C 0.530 178.083 177.584 -0.053 0.000 1.094 104 A CA -0.441 51.681 52.037 0.141 0.000 0.828 104 A CB 0.395 19.480 19.000 0.141 0.000 1.091 104 A HN 0.529 nan 8.150 nan 0.000 0.493 105 S N -0.286 115.374 115.700 -0.066 0.000 2.601 105 S HA 0.301 4.772 4.470 0.000 0.000 0.271 105 S C 0.470 175.030 174.600 -0.067 0.000 1.305 105 S CA -0.106 57.984 58.200 -0.184 0.000 1.022 105 S CB 0.088 63.164 63.200 -0.207 0.000 0.940 105 S HN 0.847 nan 8.310 nan 0.000 0.525 106 N N 1.643 120.285 118.700 -0.097 0.000 2.365 106 N HA 0.270 5.010 4.740 0.000 0.000 0.257 106 N C -1.394 174.102 175.510 -0.022 0.000 1.287 106 N CA -0.477 52.551 53.050 -0.037 0.000 0.882 106 N CB 0.069 38.536 38.487 -0.034 0.000 1.250 106 N HN 0.271 nan 8.380 nan 0.000 0.507 107 K N 0.324 120.707 120.400 -0.028 0.000 2.397 107 K HA 0.750 5.070 4.320 0.000 0.000 0.253 107 K C -0.764 175.958 176.600 0.203 0.000 0.932 107 K CA -0.590 55.732 56.287 0.058 0.000 0.795 107 K CB 2.408 34.904 32.500 -0.007 0.000 1.159 107 K HN 0.241 nan 8.250 nan 0.000 0.424 108 A N 1.638 124.595 122.820 0.229 0.000 2.322 108 A HA 0.464 4.784 4.320 0.000 0.000 0.269 108 A C -0.189 177.569 177.584 0.290 0.000 1.094 108 A CA -0.409 51.764 52.037 0.227 0.000 0.807 108 A CB 0.423 19.502 19.000 0.132 0.000 1.047 108 A HN 0.689 nan 8.150 nan 0.000 0.487 109 S N 0.173 115.993 115.700 0.200 0.000 2.569 109 S HA 0.360 4.830 4.470 0.000 0.000 0.274 109 S C 1.014 175.566 174.600 -0.081 0.000 1.353 109 S CA 0.158 58.346 58.200 -0.020 0.000 1.023 109 S CB 0.491 63.707 63.200 0.026 0.000 0.876 109 S HN 1.141 nan 8.310 nan 0.000 0.540 110 G N 1.890 110.564 108.800 -0.211 0.000 2.636 110 G HA2 0.374 4.334 3.960 0.000 0.000 0.246 110 G HA3 0.374 4.334 3.960 0.000 0.000 0.246 110 G C -2.575 172.286 174.900 -0.065 0.000 1.216 110 G CA -1.115 43.906 45.100 -0.131 0.000 0.854 110 G HN 0.455 nan 8.290 nan 0.000 0.572 111 P HA 0.096 nan 4.420 nan 0.000 0.268 111 P C 0.678 177.972 177.300 -0.009 0.000 1.205 111 P CA -0.031 63.062 63.100 -0.012 0.000 0.771 111 P CB 0.599 32.294 31.700 -0.008 0.000 0.858 112 I N -0.066 120.508 120.570 0.007 0.000 2.993 112 I HA 0.119 4.289 4.170 0.000 0.000 0.286 112 I C 0.162 176.286 176.117 0.012 0.000 1.215 112 I CA -0.351 60.960 61.300 0.019 0.000 1.393 112 I CB -0.262 37.754 38.000 0.027 0.000 1.371 112 I HN 0.127 nan 8.210 nan 0.000 0.602 113 L N 3.906 125.143 121.223 0.024 0.000 2.357 113 L HA 0.426 4.766 4.340 0.000 0.000 0.273 113 L C 0.143 177.027 176.870 0.025 0.000 1.080 113 L CA -0.670 54.187 54.840 0.027 0.000 0.803 113 L CB 0.663 42.745 42.059 0.038 0.000 1.174 113 L HN 0.570 nan 8.230 nan 0.000 0.443 114 R N 2.438 122.957 120.500 0.030 0.000 2.423 114 R HA 0.353 4.693 4.340 0.000 0.000 0.293 114 R C -2.459 173.927 176.300 0.144 0.000 1.196 114 R CA -2.282 53.828 56.100 0.017 0.000 1.262 114 R CB 0.122 30.353 30.300 -0.115 0.000 1.116 114 R HN 0.274 nan 8.270 nan 0.000 0.566 115 P HA -0.037 nan 4.420 nan 0.000 0.267 115 P C -0.230 177.178 177.300 0.181 0.000 1.200 115 P CA 0.086 63.261 63.100 0.125 0.000 0.772 115 P CB 0.615 32.376 31.700 0.102 0.000 0.855 116 D N 1.829 122.247 120.400 0.030 0.000 2.525 116 D HA -0.045 4.595 4.640 0.000 0.000 0.235 116 D C 0.788 177.088 176.300 0.001 0.000 1.137 116 D CA 0.431 54.351 54.000 -0.133 0.000 0.868 116 D CB 0.381 41.088 40.800 -0.155 0.000 1.180 116 D HN 0.269 nan 8.370 nan 0.000 0.465 117 R N 3.217 123.720 120.500 0.005 0.000 2.538 117 R HA 0.076 4.416 4.340 0.000 0.000 0.282 117 R C -2.177 174.145 176.300 0.036 0.000 1.009 117 R CA -0.982 55.155 56.100 0.061 0.000 1.063 117 R CB 0.167 30.510 30.300 0.072 0.000 0.945 117 R HN 0.125 nan 8.270 nan 0.000 0.414 118 P HA -0.073 nan 4.420 nan 0.000 0.265 118 P C -0.249 177.067 177.300 0.026 0.000 1.187 118 P CA 0.224 63.361 63.100 0.061 0.000 0.766 118 P CB 0.585 32.347 31.700 0.103 0.000 0.820 119 Q N 1.036 120.842 119.800 0.009 0.000 2.123 119 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 119 Q C 0.162 176.158 176.000 -0.007 0.000 0.966 119 Q CA 1.337 57.136 55.803 -0.007 0.000 0.845 119 Q CB 0.049 28.779 28.738 -0.013 0.000 0.907 119 Q HN 0.483 nan 8.270 nan 0.000 0.439 120 K N 0.414 120.816 120.400 0.003 0.000 2.385 120 K HA 0.398 4.718 4.320 0.000 0.000 0.248 120 K C -2.708 173.886 176.600 -0.010 0.000 0.955 120 K CA -2.374 53.913 56.287 0.000 0.000 0.816 120 K CB 1.767 34.279 32.500 0.021 0.000 1.250 120 K HN -0.226 nan 8.250 nan 0.000 0.434 121 P HA -0.006 nan 4.420 nan 0.000 0.267 121 P C -0.393 176.859 177.300 -0.079 0.000 1.200 121 P CA 0.376 63.346 63.100 -0.216 0.000 0.772 121 P CB 0.037 31.512 31.700 -0.375 0.000 0.855 122 F N -1.192 118.836 119.950 0.130 0.000 2.748 122 F HA -0.277 4.251 4.527 0.000 0.000 0.370 122 F C 1.370 177.085 175.800 -0.141 0.000 0.620 122 F CA 0.944 58.921 58.000 -0.038 0.000 1.233 122 F CB -2.042 36.903 39.000 -0.091 0.000 1.708 122 F HN 0.253 nan 8.300 nan 0.000 0.298 123 D N 0.680 121.118 120.400 0.063 0.000 2.084 123 D HA -0.066 4.574 4.640 0.000 0.000 0.194 123 D C 1.046 177.331 176.300 -0.026 0.000 0.990 123 D CA 1.674 55.681 54.000 0.011 0.000 0.826 123 D CB 0.039 40.855 40.800 0.026 0.000 0.971 123 D HN 0.358 nan 8.370 nan 0.000 0.453 124 K N -0.483 119.939 120.400 0.038 0.000 2.482 124 K HA 0.242 4.562 4.320 0.000 0.000 0.251 124 K C -1.539 175.204 176.600 0.238 0.000 0.936 124 K CA -0.560 55.730 56.287 0.005 0.000 0.791 124 K CB 1.521 33.993 32.500 -0.046 0.000 1.213 124 K HN -0.267 nan 8.250 nan 0.000 0.428 125 F N 3.278 123.144 119.950 -0.140 0.000 2.443 125 F HA 0.479 5.006 4.527 0.000 0.000 0.335 125 F C -0.324 175.317 175.800 -0.265 0.000 1.104 125 F CA -1.142 56.826 58.000 -0.054 0.000 1.013 125 F CB 0.877 39.876 39.000 -0.001 0.000 1.136 125 F HN 0.339 nan 8.300 nan 0.000 0.470 126 F N 4.511 124.555 119.950 0.157 0.000 2.427 126 F HA 0.590 5.117 4.527 0.000 0.000 0.346 126 F C 0.313 176.102 175.800 -0.017 0.000 1.120 126 F CA -0.807 57.225 58.000 0.053 0.000 1.033 126 F CB 1.250 40.243 39.000 -0.011 0.000 1.126 126 F HN 0.265 nan 8.300 nan 0.000 0.462 127 I N -0.475 120.114 120.570 0.032 0.000 2.892 127 I HA 0.876 5.046 4.170 0.000 0.000 0.306 127 I C -1.572 174.450 176.117 -0.159 0.000 1.078 127 I CA -0.694 60.533 61.300 -0.121 0.000 1.032 127 I CB 2.504 40.336 38.000 -0.280 0.000 1.229 127 I HN 0.392 nan 8.210 nan 0.000 0.435 128 D N 1.422 121.762 120.400 -0.100 0.000 2.728 128 D HA 0.394 5.034 4.640 0.000 0.000 0.249 128 D C -2.029 174.269 176.300 -0.004 0.000 1.225 128 D CA -0.326 53.718 54.000 0.074 0.000 0.748 128 D CB 1.685 42.544 40.800 0.098 0.000 1.326 128 D HN 0.559 nan 8.370 nan 0.000 0.426 129 Y N 0.631 121.093 120.300 0.270 0.000 2.361 129 Y HA 0.598 5.148 4.550 0.000 0.000 0.332 129 Y C 0.314 176.306 175.900 0.154 0.000 1.101 129 Y CA -0.541 57.680 58.100 0.201 0.000 1.137 129 Y CB 1.405 39.961 38.460 0.160 0.000 1.207 129 Y HN 0.180 nan 8.280 nan 0.000 0.463 130 I N 2.329 123.094 120.570 0.324 0.000 2.441 130 I HA 0.756 4.926 4.170 0.000 0.000 0.295 130 I C 0.303 176.510 176.117 0.150 0.000 0.994 130 I CA -0.271 61.122 61.300 0.156 0.000 1.144 130 I CB 1.689 39.696 38.000 0.011 0.000 1.314 130 I HN 0.805 nan 8.210 nan 0.000 0.445 131 G N 5.906 114.705 108.800 -0.002 0.000 2.361 131 G HA2 0.077 4.037 3.960 0.000 0.000 0.331 131 G HA3 0.077 4.037 3.960 0.000 0.000 0.331 131 G C -3.193 171.558 174.900 -0.249 0.000 1.324 131 G CA -1.023 43.880 45.100 -0.329 0.000 0.984 131 G HN 0.415 nan 8.290 nan 0.000 0.586 132 P HA 0.513 nan 4.420 nan 0.000 0.271 132 P C -0.016 177.053 177.300 -0.384 0.000 1.216 132 P CA -0.150 62.479 63.100 -0.784 0.000 0.776 132 P CB 0.889 32.334 31.700 -0.426 0.000 0.881 133 L N 3.359 124.380 121.223 -0.336 0.000 2.376 133 L HA 0.485 4.826 4.340 0.000 0.000 0.267 133 L C -2.054 174.846 176.870 0.051 0.000 1.035 133 L CA -2.598 52.132 54.840 -0.183 0.000 0.800 133 L CB 0.614 42.407 42.059 -0.443 0.000 1.290 133 L HN 0.189 nan 8.230 nan 0.000 0.462 134 P HA 0.104 nan 4.420 nan 0.000 0.266 134 P C -2.505 174.994 177.300 0.332 0.000 1.195 134 P CA -0.846 62.373 63.100 0.197 0.000 0.768 134 P CB -0.265 31.549 31.700 0.191 0.000 0.838 135 P HA 0.027 nan 4.420 nan 0.000 0.262 135 P C -0.330 177.001 177.300 0.052 0.000 1.182 135 P CA 0.664 63.848 63.100 0.140 0.000 0.761 135 P CB 0.389 32.120 31.700 0.051 0.000 0.795 136 S N 2.602 118.236 115.700 -0.109 0.000 2.614 136 S HA 0.183 4.654 4.470 0.000 0.000 0.288 136 S C -0.237 174.183 174.600 -0.300 0.000 1.137 136 S CA -0.358 57.618 58.200 -0.373 0.000 0.992 136 S CB 0.268 62.851 63.200 -1.028 0.000 1.026 136 S HN 0.398 nan 8.310 nan 0.000 0.486 137 Q N 2.179 121.826 119.800 -0.255 0.000 2.426 137 Q HA -0.238 4.102 4.340 0.000 0.000 0.254 137 Q C 0.966 176.848 176.000 -0.196 0.000 1.017 137 Q CA 1.657 57.299 55.803 -0.268 0.000 1.083 137 Q CB -1.994 26.380 28.738 -0.607 0.000 1.552 137 Q HN 1.815 nan 8.270 nan 0.000 0.532 138 G N -1.969 106.731 108.800 -0.166 0.000 2.157 138 G HA2 -0.345 3.615 3.960 0.000 0.000 0.248 138 G HA3 -0.345 3.615 3.960 0.000 0.000 0.248 138 G C -0.226 174.489 174.900 -0.309 0.000 0.979 138 G CA 0.354 45.321 45.100 -0.223 0.000 0.650 138 G HN 0.335 nan 8.290 nan 0.000 0.529 139 Y N -1.034 119.238 120.300 -0.045 0.000 2.352 139 Y HA 0.703 5.254 4.550 0.001 0.000 0.326 139 Y C 1.437 177.534 175.900 0.329 0.000 1.166 139 Y CA -0.497 57.691 58.100 0.147 0.000 1.182 139 Y CB 1.430 39.997 38.460 0.179 0.000 1.216 139 Y HN -0.028 nan 8.280 nan 0.000 0.474 140 L N 0.692 122.263 121.223 0.579 0.000 3.017 140 L HA 0.273 4.614 4.340 0.000 0.000 0.265 140 L C -0.992 175.917 176.870 0.064 0.000 1.128 140 L CA -0.037 55.010 54.840 0.345 0.000 0.984 140 L CB 0.602 42.769 42.059 0.179 0.000 1.464 140 L HN 0.552 nan 8.230 nan 0.000 0.556 141 Y N -0.965 119.549 120.300 0.356 0.000 2.602 141 Y HA 0.632 5.183 4.550 0.000 0.000 0.342 141 Y C -0.341 175.744 175.900 0.308 0.000 1.029 141 Y CA -1.115 57.121 58.100 0.226 0.000 1.080 141 Y CB 2.208 40.739 38.460 0.119 0.000 1.284 141 Y HN -0.477 nan 8.280 nan 0.000 0.485 142 V N 2.767 122.919 119.914 0.398 0.000 2.531 142 V HA 0.299 4.419 4.120 0.000 0.000 0.301 142 V C -1.038 175.257 176.094 0.335 0.000 1.034 142 V CA -0.774 61.709 62.300 0.305 0.000 0.865 142 V CB 1.817 33.668 31.823 0.046 0.000 0.995 142 V HN 0.506 nan 8.190 nan 0.000 0.424 143 L N 6.845 128.223 121.223 0.259 0.000 2.281 143 L HA 0.584 4.924 4.340 0.000 0.000 0.285 143 L C -0.403 176.495 176.870 0.046 0.000 1.074 143 L CA 0.466 55.249 54.840 -0.094 0.000 0.817 143 L CB 1.250 43.270 42.059 -0.066 0.000 1.168 143 L HN 0.463 nan 8.230 nan 0.000 0.434 144 V N 6.147 126.040 119.914 -0.036 0.000 2.409 144 V HA 0.507 4.628 4.120 0.000 0.000 0.291 144 V C -0.433 175.675 176.094 0.024 0.000 1.020 144 V CA -0.659 61.650 62.300 0.015 0.000 0.848 144 V CB 1.705 33.523 31.823 -0.009 0.000 0.990 144 V HN 0.510 nan 8.190 nan 0.000 0.430 145 V N 5.620 125.589 119.914 0.092 0.000 2.444 145 V HA 0.546 4.666 4.120 0.000 0.000 0.294 145 V C -0.374 175.766 176.094 0.077 0.000 1.022 145 V CA -0.579 61.758 62.300 0.061 0.000 0.850 145 V CB 1.993 33.861 31.823 0.075 0.000 0.992 145 V HN 0.588 nan 8.190 nan 0.000 0.426 146 V N 3.490 123.420 119.914 0.026 0.000 2.444 146 V HA 0.337 4.458 4.120 0.000 0.000 0.294 146 V C -0.365 175.783 176.094 0.090 0.000 1.022 146 V CA -0.649 61.683 62.300 0.054 0.000 0.850 146 V CB 2.016 33.867 31.823 0.046 0.000 0.992 146 V HN 0.999 nan 8.190 nan 0.000 0.426 147 D N 3.751 124.207 120.400 0.094 0.000 2.383 147 D HA 0.303 4.943 4.640 0.000 0.000 0.252 147 D C 1.357 177.793 176.300 0.228 0.000 1.166 147 D CA 0.769 54.894 54.000 0.208 0.000 0.879 147 D CB 1.851 42.756 40.800 0.175 0.000 1.164 147 D HN 0.574 nan 8.370 nan 0.000 0.462 148 G N 3.576 112.584 108.800 0.347 0.000 2.408 148 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 148 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 148 G C 1.257 176.247 174.900 0.150 0.000 1.150 148 G CA 0.332 45.632 45.100 0.333 0.000 0.776 148 G HN 0.538 nan 8.290 nan 0.000 0.542 149 M N 1.624 121.285 119.600 0.102 0.000 2.193 149 M HA -0.025 4.455 4.480 0.000 0.000 0.265 149 M C 2.573 178.876 176.300 0.005 0.000 1.071 149 M CA 2.160 57.482 55.300 0.037 0.000 1.140 149 M CB -0.685 31.916 32.600 0.001 0.000 1.369 149 M HN 0.356 nan 8.290 nan 0.000 0.423 150 T N -3.582 110.964 114.554 -0.014 0.000 3.040 150 T HA 0.281 4.632 4.350 0.000 0.000 0.252 150 T C 1.519 176.220 174.700 0.002 0.000 1.064 150 T CA 1.030 63.111 62.100 -0.031 0.000 1.110 150 T CB -0.089 68.721 68.868 -0.096 0.000 0.921 150 T HN 0.578 nan 8.240 nan 0.000 0.480 151 G N 1.039 109.845 108.800 0.010 0.000 2.184 151 G HA2 -0.266 3.695 3.960 0.000 0.000 0.264 151 G HA3 -0.266 3.695 3.960 0.000 0.000 0.264 151 G C -0.037 174.824 174.900 -0.065 0.000 0.975 151 G CA 0.051 45.136 45.100 -0.024 0.000 0.642 151 G HN 0.661 nan 8.290 nan 0.000 0.536 152 F N 2.543 122.362 119.950 -0.218 0.000 2.607 152 F HA 0.463 4.990 4.527 0.000 0.000 0.374 152 F C 0.794 176.315 175.800 -0.464 0.000 1.104 152 F CA 1.418 59.190 58.000 -0.380 0.000 1.296 152 F CB 0.784 39.479 39.000 -0.508 0.000 1.085 152 F HN 0.046 nan 8.300 nan 0.000 0.584 153 T N 5.741 119.770 114.554 -0.876 0.000 2.876 153 T HA 0.296 4.647 4.350 0.000 0.000 0.289 153 T C -1.145 173.192 174.700 -0.605 0.000 1.014 153 T CA -0.530 61.269 62.100 -0.502 0.000 0.986 153 T CB 1.076 69.733 68.868 -0.352 0.000 1.021 153 T HN 0.461 nan 8.240 nan 0.000 0.458 154 W N 2.964 124.178 121.300 -0.144 0.000 2.632 154 W HA 0.623 5.284 4.660 0.000 0.000 0.328 154 W C -1.056 175.295 176.519 -0.280 0.000 1.044 154 W CA -0.879 56.360 57.345 -0.177 0.000 1.225 154 W CB 1.436 30.901 29.460 0.008 0.000 1.396 154 W HN 0.314 nan 8.180 nan 0.000 0.499 155 L N 3.319 124.367 121.223 -0.292 0.000 2.365 155 L HA 0.520 4.860 4.340 0.000 0.000 0.273 155 L C -1.395 175.170 176.870 -0.508 0.000 1.000 155 L CA -1.074 53.611 54.840 -0.259 0.000 0.819 155 L CB 1.522 43.482 42.059 -0.165 0.000 1.284 155 L HN 0.274 nan 8.230 nan 0.000 0.418 156 Y N 2.682 123.040 120.300 0.098 0.000 2.354 156 Y HA 0.391 4.941 4.550 0.000 0.000 0.330 156 Y C -2.365 173.636 175.900 0.170 0.000 1.011 156 Y CA -2.429 55.736 58.100 0.109 0.000 1.099 156 Y CB 2.009 40.540 38.460 0.119 0.000 1.179 156 Y HN 0.351 nan 8.280 nan 0.000 0.442 157 P HA 0.202 nan 4.420 nan 0.000 0.280 157 P C -0.394 177.196 177.300 0.482 0.000 1.244 157 P CA -0.125 63.188 63.100 0.355 0.000 0.784 157 P CB 1.647 33.363 31.700 0.027 0.000 0.913 158 T N -0.906 114.059 114.554 0.686 0.000 2.906 158 T HA 0.389 4.739 4.350 0.000 0.000 0.295 158 T C 0.825 175.895 174.700 0.616 0.000 1.075 158 T CA -0.841 61.649 62.100 0.650 0.000 1.005 158 T CB 1.826 70.952 68.868 0.430 0.000 1.136 158 T HN 0.187 nan 8.240 nan 0.000 0.498 159 K N 0.293 120.881 120.400 0.314 0.000 2.305 159 K HA 0.454 4.775 4.320 0.000 0.000 0.199 159 K C 0.756 177.438 176.600 0.136 0.000 1.047 159 K CA 0.573 56.940 56.287 0.134 0.000 0.976 159 K CB 0.215 32.672 32.500 -0.071 0.000 0.765 159 K HN 0.776 nan 8.250 nan 0.000 0.474 160 A N 1.315 124.111 122.820 -0.041 0.000 2.594 160 A HA 0.347 4.667 4.320 0.000 0.000 0.295 160 A C -2.750 174.362 177.584 -0.787 0.000 1.071 160 A CA -1.260 50.523 52.037 -0.425 0.000 0.685 160 A CB 1.222 20.053 19.000 -0.281 0.000 1.285 160 A HN -0.161 nan 8.150 nan 0.000 0.405 161 P HA 0.138 nan 4.420 nan 0.000 0.226 161 P C -0.083 176.669 177.300 -0.913 0.000 1.783 161 P CA 0.350 62.459 63.100 -1.651 0.000 0.980 161 P CB -0.440 30.383 31.700 -1.461 0.000 1.967 162 S N -0.867 114.496 115.700 -0.562 0.000 2.593 162 S HA 0.345 4.815 4.470 0.000 0.000 0.297 162 S C 1.347 175.818 174.600 -0.216 0.000 1.112 162 S CA -0.366 57.640 58.200 -0.323 0.000 1.043 162 S CB 0.864 63.930 63.200 -0.222 0.000 1.054 162 S HN 0.032 nan 8.310 nan 0.000 0.516 163 T N 2.329 116.764 114.554 -0.199 0.000 2.665 163 T HA -0.176 4.174 4.350 0.000 0.000 0.268 163 T C 2.247 176.893 174.700 -0.090 0.000 1.035 163 T CA 2.287 64.296 62.100 -0.152 0.000 1.151 163 T CB -0.867 67.969 68.868 -0.053 0.000 0.862 163 T HN 0.926 nan 8.240 nan 0.000 0.438 164 S N 1.904 117.566 115.700 -0.063 0.000 2.382 164 S HA -0.017 4.453 4.470 0.000 0.000 0.228 164 S C 2.378 176.955 174.600 -0.037 0.000 1.027 164 S CA 1.069 59.248 58.200 -0.037 0.000 0.991 164 S CB -0.582 62.605 63.200 -0.021 0.000 0.823 164 S HN 0.515 nan 8.310 nan 0.000 0.469 165 A N 1.440 124.243 122.820 -0.028 0.000 1.968 165 A HA 0.067 4.387 4.320 0.000 0.000 0.217 165 A C 2.370 179.964 177.584 0.017 0.000 1.169 165 A CA 1.706 53.759 52.037 0.026 0.000 0.638 165 A CB -1.399 17.643 19.000 0.070 0.000 0.812 165 A HN 0.584 nan 8.150 nan 0.000 0.446 166 T N -0.346 114.204 114.554 -0.007 0.000 2.737 166 T HA -0.110 4.240 4.350 0.000 0.000 0.265 166 T C 1.882 176.447 174.700 -0.225 0.000 1.038 166 T CA 1.532 63.592 62.100 -0.066 0.000 1.144 166 T CB -0.429 68.367 68.868 -0.120 0.000 0.866 166 T HN 0.130 nan 8.240 nan 0.000 0.434 167 V N 1.721 121.477 119.914 -0.264 0.000 2.287 167 V HA -0.212 3.909 4.120 0.000 0.000 0.248 167 V C 2.512 178.448 176.094 -0.264 0.000 1.053 167 V CA 1.642 63.666 62.300 -0.460 0.000 1.027 167 V CB -0.492 31.132 31.823 -0.331 0.000 0.646 167 V HN 0.490 nan 8.190 nan 0.000 0.447 168 K N -0.098 120.226 120.400 -0.127 0.000 2.063 168 K HA -0.165 4.155 4.320 0.000 0.000 0.208 168 K C 2.368 178.888 176.600 -0.133 0.000 1.048 168 K CA 1.851 58.100 56.287 -0.063 0.000 0.928 168 K CB -0.344 32.153 32.500 -0.005 0.000 0.713 168 K HN 0.415 nan 8.250 nan 0.000 0.442 169 S N 1.442 116.995 115.700 -0.245 0.000 2.371 169 S HA -0.023 4.447 4.470 0.000 0.000 0.224 169 S C 1.969 176.235 174.600 -0.558 0.000 1.029 169 S CA 0.853 58.704 58.200 -0.581 0.000 0.978 169 S CB -0.158 62.612 63.200 -0.716 0.000 0.833 169 S HN 0.190 nan 8.310 nan 0.000 0.466 170 L N 1.729 122.750 121.223 -0.338 0.000 2.141 170 L HA -0.090 4.250 4.340 0.000 0.000 0.209 170 L C 2.028 178.953 176.870 0.092 0.000 1.094 170 L CA 0.738 55.495 54.840 -0.139 0.000 0.763 170 L CB -0.683 41.239 42.059 -0.230 0.000 0.908 170 L HN 0.261 nan 8.230 nan 0.000 0.437 171 N N -0.200 118.558 118.700 0.096 0.000 2.166 171 N HA -0.140 4.601 4.740 0.000 0.000 0.186 171 N C 1.862 177.421 175.510 0.083 0.000 1.019 171 N CA 1.024 54.182 53.050 0.180 0.000 0.856 171 N CB -0.322 38.269 38.487 0.173 0.000 0.993 171 N HN 0.097 nan 8.380 nan 0.000 0.426 172 V N 1.051 120.970 119.914 0.008 0.000 2.379 172 V HA -0.133 3.988 4.120 0.000 0.000 0.245 172 V C 2.251 178.390 176.094 0.074 0.000 1.044 172 V CA 0.926 63.258 62.300 0.053 0.000 1.036 172 V CB -0.435 31.439 31.823 0.085 0.000 0.664 172 V HN 0.211 nan 8.190 nan 0.000 0.453 173 L N 1.172 122.400 121.223 0.008 0.000 2.027 173 L HA -0.124 4.216 4.340 0.000 0.000 0.206 173 L C 2.642 179.493 176.870 -0.033 0.000 1.074 173 L CA 2.906 57.722 54.840 -0.040 0.000 0.745 173 L CB -1.416 40.543 42.059 -0.166 0.000 0.898 173 L HN 0.576 nan 8.230 nan 0.000 0.433 174 T N -4.016 110.556 114.554 0.030 0.000 3.051 174 T HA -0.070 4.281 4.350 0.000 0.000 0.269 174 T C 1.914 176.599 174.700 -0.025 0.000 1.127 174 T CA 1.008 63.115 62.100 0.011 0.000 1.107 174 T CB -0.723 68.185 68.868 0.065 0.000 0.898 174 T HN 0.325 nan 8.240 nan 0.000 0.517 175 S N 1.614 117.322 115.700 0.015 0.000 2.407 175 S HA -0.094 4.376 4.470 0.000 0.000 0.235 175 S C 1.821 176.420 174.600 -0.002 0.000 1.036 175 S CA 1.303 59.512 58.200 0.015 0.000 1.013 175 S CB -0.391 62.842 63.200 0.055 0.000 0.820 175 S HN 0.496 nan 8.310 nan 0.000 0.476 176 I N 0.323 120.894 120.570 0.002 0.000 2.400 176 I HA 0.235 4.405 4.170 0.000 0.000 0.248 176 I C 1.017 177.032 176.117 -0.169 0.000 1.109 176 I CA 0.631 61.932 61.300 0.003 0.000 1.425 176 I CB -1.478 36.611 38.000 0.148 0.000 1.094 176 I HN 0.246 nan 8.210 nan 0.000 0.425 177 A N 0.387 123.030 122.820 -0.295 0.000 2.590 177 A HA 0.587 4.907 4.320 0.000 0.000 0.294 177 A C -1.085 176.230 177.584 -0.447 0.000 1.046 177 A CA -0.525 51.168 52.037 -0.573 0.000 0.684 177 A CB 1.040 19.178 19.000 -1.436 0.000 1.279 177 A HN -0.005 nan 8.150 nan 0.000 0.415 178 I N 2.911 123.239 120.570 -0.404 0.000 2.359 178 I HA 0.401 4.571 4.170 0.000 0.000 0.294 178 I C -2.012 173.898 176.117 -0.347 0.000 0.987 178 I CA -1.658 59.454 61.300 -0.313 0.000 1.225 178 I CB 1.762 39.608 38.000 -0.256 0.000 1.366 178 I HN 0.523 nan 8.210 nan 0.000 0.466 179 P HA 0.311 nan 4.420 nan 0.000 0.281 179 P C -0.048 177.074 177.300 -0.296 0.000 1.249 179 P CA -0.565 62.249 63.100 -0.476 0.000 0.810 179 P CB 1.695 32.748 31.700 -1.079 0.000 1.008 180 K N 0.102 120.383 120.400 -0.199 0.000 2.025 180 K HA 0.058 4.378 4.320 0.000 0.000 0.207 180 K C 0.450 176.978 176.600 -0.120 0.000 1.049 180 K CA 1.118 57.325 56.287 -0.133 0.000 0.933 180 K CB -0.084 32.368 32.500 -0.080 0.000 0.714 180 K HN 0.266 nan 8.250 nan 0.000 0.438 181 V N 1.604 121.433 119.914 -0.142 0.000 2.656 181 V HA 0.343 4.463 4.120 0.000 0.000 0.307 181 V C -0.596 175.383 176.094 -0.192 0.000 1.051 181 V CA -0.792 61.428 62.300 -0.133 0.000 0.893 181 V CB 2.101 33.880 31.823 -0.073 0.000 0.999 181 V HN 0.096 nan 8.190 nan 0.000 0.426 182 I N 3.244 123.692 120.570 -0.203 0.000 2.362 182 I HA 0.413 4.583 4.170 0.000 0.000 0.289 182 I C -0.505 175.433 176.117 -0.297 0.000 0.994 182 I CA -0.438 60.767 61.300 -0.158 0.000 1.158 182 I CB 1.362 39.338 38.000 -0.040 0.000 1.315 182 I HN 0.727 nan 8.210 nan 0.000 0.451 183 H N 5.390 124.194 119.070 -0.444 0.000 2.467 183 H HA 0.609 5.165 4.556 0.000 0.000 0.326 183 H C -0.481 174.644 175.328 -0.337 0.000 1.094 183 H CA -0.210 55.553 56.048 -0.474 0.000 1.253 183 H CB 1.142 30.481 29.762 -0.705 0.000 1.439 183 H HN 0.639 nan 8.280 nan 0.000 0.479 184 S N 2.932 118.431 115.700 -0.335 0.000 2.607 184 S HA 0.283 4.754 4.470 0.000 0.000 0.273 184 S C -0.927 173.729 174.600 0.093 0.000 1.148 184 S CA -0.978 57.133 58.200 -0.149 0.000 0.833 184 S CB 1.528 64.370 63.200 -0.597 0.000 1.130 184 S HN 0.774 nan 8.310 nan 0.000 0.470 185 D N 0.539 121.090 120.400 0.251 0.000 2.356 185 D HA 0.169 4.809 4.640 0.000 0.000 0.258 185 D C 0.211 176.746 176.300 0.391 0.000 1.279 185 D CA -0.323 53.853 54.000 0.293 0.000 1.016 185 D CB -0.050 40.882 40.800 0.221 0.000 1.107 185 D HN 0.667 nan 8.370 nan 0.000 0.544 186 Q N -0.714 119.213 119.800 0.212 0.000 2.296 186 Q HA 0.284 4.624 4.340 0.000 0.000 0.273 186 Q C 0.442 176.468 176.000 0.042 0.000 0.900 186 Q CA -0.474 55.396 55.803 0.112 0.000 0.993 186 Q CB 0.523 29.242 28.738 -0.032 0.000 1.132 186 Q HN 0.533 nan 8.270 nan 0.000 0.439 187 G N 0.097 108.964 108.800 0.113 0.000 2.554 187 G HA2 0.162 4.122 3.960 0.000 0.000 0.238 187 G HA3 0.162 4.122 3.960 0.000 0.000 0.238 187 G C 0.966 175.760 174.900 -0.176 0.000 1.259 187 G CA 0.178 45.232 45.100 -0.077 0.000 0.843 187 G HN 0.364 nan 8.290 nan 0.000 0.582 188 A N 1.772 124.466 122.820 -0.209 0.000 1.917 188 A HA 0.022 4.342 4.320 0.000 0.000 0.219 188 A C 2.810 180.229 177.584 -0.274 0.000 1.182 188 A CA 2.667 54.587 52.037 -0.195 0.000 0.633 188 A CB -0.832 18.067 19.000 -0.170 0.000 0.819 188 A HN 1.488 nan 8.150 nan 0.000 0.448 189 A N -1.164 121.355 122.820 -0.502 0.000 1.948 189 A HA -0.041 4.279 4.320 0.000 0.000 0.220 189 A C 1.716 178.959 177.584 -0.569 0.000 1.177 189 A CA 1.816 53.483 52.037 -0.617 0.000 0.636 189 A CB -0.663 17.838 19.000 -0.832 0.000 0.815 189 A HN 0.558 nan 8.150 nan 0.000 0.449 190 F N -0.463 119.388 119.950 -0.165 0.000 2.746 190 F HA 0.113 4.640 4.527 0.001 0.000 0.297 190 F C 2.259 178.279 175.800 0.366 0.000 1.113 190 F CA 1.004 58.944 58.000 -0.100 0.000 1.367 190 F CB -0.682 38.370 39.000 0.085 0.000 1.111 190 F HN 0.252 nan 8.300 nan 0.000 0.590 191 T N -3.049 111.654 114.554 0.249 0.000 3.040 191 T HA 0.116 4.466 4.350 0.000 0.000 0.250 191 T C 0.943 175.700 174.700 0.094 0.000 1.058 191 T CA 0.203 62.348 62.100 0.075 0.000 0.988 191 T CB -0.645 68.133 68.868 -0.149 0.000 0.993 191 T HN 0.112 nan 8.240 nan 0.000 0.519 192 S N 2.023 117.799 115.700 0.126 0.000 2.579 192 S HA 0.197 4.667 4.470 0.000 0.000 0.275 192 S C 1.559 176.265 174.600 0.176 0.000 1.345 192 S CA -0.071 58.194 58.200 0.107 0.000 1.031 192 S CB 1.122 64.368 63.200 0.077 0.000 0.892 192 S HN 0.450 nan 8.310 nan 0.000 0.529 193 S N 1.756 117.527 115.700 0.118 0.000 2.428 193 S HA -0.102 4.368 4.470 0.000 0.000 0.230 193 S C 1.689 176.377 174.600 0.147 0.000 1.014 193 S CA 1.071 59.343 58.200 0.120 0.000 0.957 193 S CB -1.347 61.898 63.200 0.074 0.000 0.784 193 S HN 0.808 nan 8.310 nan 0.000 0.499 194 T N 1.743 116.387 114.554 0.151 0.000 2.759 194 T HA -0.031 4.319 4.350 0.000 0.000 0.269 194 T C 1.201 176.065 174.700 0.274 0.000 1.042 194 T CA 1.447 63.651 62.100 0.173 0.000 1.140 194 T CB -0.473 68.478 68.868 0.139 0.000 0.864 194 T HN 0.486 nan 8.240 nan 0.000 0.455 195 F N 1.708 121.745 119.950 0.146 0.000 2.234 195 F HA 0.277 4.804 4.527 0.000 0.000 0.296 195 F C 2.353 178.323 175.800 0.283 0.000 1.089 195 F CA 0.347 58.471 58.000 0.207 0.000 1.343 195 F CB -0.712 38.399 39.000 0.185 0.000 1.040 195 F HN 0.121 nan 8.300 nan 0.000 0.498 196 A N 0.106 123.045 122.820 0.198 0.000 1.883 196 A HA -0.224 4.096 4.320 0.000 0.000 0.217 196 A C 2.162 179.767 177.584 0.035 0.000 1.186 196 A CA 1.995 54.086 52.037 0.090 0.000 0.624 196 A CB -0.945 18.138 19.000 0.139 0.000 0.822 196 A HN 0.491 nan 8.150 nan 0.000 0.444 197 E N -1.656 118.591 120.200 0.079 0.000 2.058 197 E HA -0.255 4.095 4.350 0.000 0.000 0.194 197 E C 1.737 178.356 176.600 0.032 0.000 0.997 197 E CA 1.439 57.870 56.400 0.051 0.000 0.801 197 E CB -0.285 29.461 29.700 0.077 0.000 0.746 197 E HN 0.835 nan 8.360 nan 0.000 0.450 198 W N 1.138 122.383 121.300 -0.092 0.000 2.325 198 W HA -0.265 4.395 4.660 0.000 0.000 0.299 198 W C 2.170 178.568 176.519 -0.201 0.000 1.215 198 W CA 2.178 59.451 57.345 -0.120 0.000 1.244 198 W CB -0.191 29.220 29.460 -0.081 0.000 1.140 198 W HN 0.053 nan 8.180 nan 0.000 0.523 199 A N 0.100 122.807 122.820 -0.188 0.000 1.897 199 A HA -0.133 4.188 4.320 0.000 0.000 0.215 199 A C 2.051 179.431 177.584 -0.340 0.000 1.181 199 A CA 1.632 53.444 52.037 -0.375 0.000 0.620 199 A CB -0.830 18.012 19.000 -0.263 0.000 0.821 199 A HN 0.314 nan 8.150 nan 0.000 0.443 200 K N -0.135 120.142 120.400 -0.205 0.000 2.057 200 K HA -0.161 4.159 4.320 0.000 0.000 0.207 200 K C 1.776 178.262 176.600 -0.190 0.000 1.049 200 K CA 1.535 57.732 56.287 -0.150 0.000 0.931 200 K CB -0.182 32.271 32.500 -0.079 0.000 0.714 200 K HN 0.588 nan 8.250 nan 0.000 0.440 201 E N -0.230 119.834 120.200 -0.227 0.000 2.333 201 E HA -0.195 4.155 4.350 0.000 0.000 0.200 201 E C 1.239 177.658 176.600 -0.300 0.000 1.010 201 E CA 1.051 57.306 56.400 -0.241 0.000 0.841 201 E CB 0.116 29.661 29.700 -0.258 0.000 0.757 201 E HN 0.213 nan 8.360 nan 0.000 0.508 202 R N -1.639 118.627 120.500 -0.390 0.000 2.535 202 R HA 0.156 4.497 4.340 0.000 0.000 0.323 202 R C 0.839 176.963 176.300 -0.293 0.000 0.979 202 R CA 0.413 56.278 56.100 -0.391 0.000 1.120 202 R CB 1.338 31.279 30.300 -0.600 0.000 1.306 202 R HN 0.152 nan 8.270 nan 0.000 0.540 203 G N 1.691 110.349 108.800 -0.237 0.000 2.155 203 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 203 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 203 G C 0.118 174.920 174.900 -0.164 0.000 0.983 203 G CA 0.033 45.030 45.100 -0.172 0.000 0.676 203 G HN 0.236 nan 8.290 nan 0.000 0.528 204 I N 0.858 121.301 120.570 -0.211 0.000 2.371 204 I HA 0.326 4.496 4.170 0.000 0.000 0.290 204 I C 0.707 176.762 176.117 -0.105 0.000 1.028 204 I CA -1.003 60.188 61.300 -0.181 0.000 1.345 204 I CB 0.896 38.751 38.000 -0.243 0.000 1.407 204 I HN 0.238 nan 8.210 nan 0.000 0.501 205 H N 7.059 126.032 119.070 -0.162 0.000 2.620 205 H HA 0.430 4.987 4.556 0.000 0.000 0.313 205 H C -0.870 174.353 175.328 -0.175 0.000 1.075 205 H CA -0.313 55.651 56.048 -0.139 0.000 1.397 205 H CB 0.663 30.357 29.762 -0.112 0.000 1.446 205 H HN 0.432 nan 8.280 nan 0.000 0.493 206 L N 4.797 125.634 121.223 -0.643 0.000 2.326 206 L HA 0.290 4.630 4.340 0.000 0.000 0.278 206 L C 0.331 176.568 176.870 -1.054 0.000 1.092 206 L CA -0.164 54.233 54.840 -0.739 0.000 0.810 206 L CB 0.879 42.621 42.059 -0.529 0.000 1.153 206 L HN 0.698 nan 8.230 nan 0.000 0.439 207 E N 3.166 122.790 120.200 -0.961 0.000 2.246 207 E HA 0.448 4.799 4.350 0.000 0.000 0.266 207 E C -1.716 174.317 176.600 -0.945 0.000 0.880 207 E CA -0.607 55.371 56.400 -0.703 0.000 0.762 207 E CB 1.383 30.854 29.700 -0.381 0.000 1.180 207 E HN 0.295 nan 8.360 nan 0.000 0.416 208 F N 1.630 121.372 119.950 -0.347 0.000 2.450 208 F HA 0.359 4.886 4.527 0.000 0.000 0.332 208 F C 0.749 176.408 175.800 -0.236 0.000 1.093 208 F CA -0.681 57.134 58.000 -0.308 0.000 1.003 208 F CB 2.052 40.994 39.000 -0.097 0.000 1.151 208 F HN 0.277 nan 8.300 nan 0.000 0.474 209 S N 0.705 116.440 115.700 0.059 0.000 2.573 209 S HA 0.160 4.630 4.470 0.000 0.000 0.277 209 S C 0.102 174.843 174.600 0.234 0.000 1.346 209 S CA -0.703 57.667 58.200 0.284 0.000 1.034 209 S CB 0.341 63.777 63.200 0.395 0.000 0.879 209 S HN 0.722 nan 8.310 nan 0.000 0.528 210 T N 1.979 116.668 114.554 0.224 0.000 2.937 210 T HA 0.209 4.559 4.350 0.000 0.000 0.316 210 T C -2.516 172.301 174.700 0.195 0.000 1.079 210 T CA -1.289 60.913 62.100 0.170 0.000 1.131 210 T CB -0.223 68.710 68.868 0.108 0.000 1.000 210 T HN 0.327 nan 8.240 nan 0.000 0.549 211 P HA 0.098 nan 4.420 nan 0.000 0.271 211 P C -0.524 176.954 177.300 0.296 0.000 1.216 211 P CA -0.296 62.907 63.100 0.173 0.000 0.776 211 P CB -0.152 31.683 31.700 0.224 0.000 0.881 212 Y N -0.633 119.760 120.300 0.156 0.000 3.125 212 Y HA -0.234 4.316 4.550 0.000 0.000 0.200 212 Y C 0.605 176.633 175.900 0.213 0.000 1.373 212 Y CA 1.091 59.278 58.100 0.146 0.000 1.180 212 Y CB -2.553 35.968 38.460 0.102 0.000 1.381 212 Y HN 0.604 nan 8.280 nan 0.000 0.501 213 H N 0.433 119.600 119.070 0.162 0.000 2.696 213 H HA 0.166 4.722 4.556 0.000 0.000 0.221 213 H C -2.231 173.171 175.328 0.123 0.000 1.399 213 H CA -1.315 54.820 56.048 0.146 0.000 1.408 213 H CB 1.327 31.179 29.762 0.151 0.000 1.853 213 H HN 0.031 nan 8.280 nan 0.000 0.546 214 P HA -0.120 nan 4.420 nan 0.000 0.228 214 P C 1.043 178.282 177.300 -0.103 0.000 1.151 214 P CA 0.697 63.787 63.100 -0.016 0.000 0.770 214 P CB 0.435 32.137 31.700 0.002 0.000 0.786 215 Q N 0.047 119.664 119.800 -0.304 0.000 2.181 215 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 215 Q C 2.424 178.360 176.000 -0.105 0.000 0.980 215 Q CA 1.933 57.577 55.803 -0.266 0.000 0.862 215 Q CB -0.955 27.533 28.738 -0.417 0.000 0.905 215 Q HN 0.241 nan 8.270 nan 0.000 0.429 216 S N -0.074 115.641 115.700 0.025 0.000 2.382 216 S HA -0.069 4.402 4.470 0.000 0.000 0.228 216 S C 1.471 176.112 174.600 0.067 0.000 1.027 216 S CA 1.046 59.355 58.200 0.183 0.000 0.991 216 S CB -0.077 63.364 63.200 0.401 0.000 0.823 216 S HN 0.235 nan 8.310 nan 0.000 0.469 217 S N 1.175 116.933 115.700 0.097 0.000 2.763 217 S HA 0.228 4.698 4.470 0.000 0.000 0.237 217 S C 1.791 176.325 174.600 -0.111 0.000 0.966 217 S CA 0.051 58.292 58.200 0.070 0.000 1.017 217 S CB -0.184 63.141 63.200 0.208 0.000 0.780 217 S HN 0.600 nan 8.310 nan 0.000 0.476 218 G N 3.021 111.713 108.800 -0.180 0.000 2.556 218 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 218 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 218 G C 1.638 176.379 174.900 -0.264 0.000 1.156 218 G CA 0.877 45.858 45.100 -0.198 0.000 0.766 218 G HN 0.367 nan 8.290 nan 0.000 0.583 219 K N -0.204 119.905 120.400 -0.485 0.000 2.052 219 K HA -0.130 4.190 4.320 0.000 0.000 0.215 219 K C 2.578 179.016 176.600 -0.270 0.000 1.053 219 K CA 1.655 57.645 56.287 -0.495 0.000 0.934 219 K CB -0.961 30.948 32.500 -0.986 0.000 0.717 219 K HN 0.305 nan 8.250 nan 0.000 0.450 220 V N 1.280 121.080 119.914 -0.191 0.000 2.535 220 V HA -0.119 4.001 4.120 0.000 0.000 0.246 220 V C 2.005 178.070 176.094 -0.049 0.000 1.045 220 V CA 1.395 63.666 62.300 -0.048 0.000 1.058 220 V CB -0.042 31.819 31.823 0.064 0.000 0.689 220 V HN 0.221 nan 8.190 nan 0.000 0.461 221 E N 0.584 120.751 120.200 -0.055 0.000 2.058 221 E HA -0.258 4.092 4.350 0.000 0.000 0.194 221 E C 2.327 178.893 176.600 -0.057 0.000 0.997 221 E CA 1.602 57.978 56.400 -0.039 0.000 0.801 221 E CB -0.454 29.223 29.700 -0.040 0.000 0.746 221 E HN 0.478 nan 8.360 nan 0.000 0.450 222 R N 1.554 122.005 120.500 -0.082 0.000 2.096 222 R HA -0.127 4.214 4.340 0.000 0.000 0.235 222 R C 2.034 178.289 176.300 -0.075 0.000 1.127 222 R CA 1.692 57.745 56.100 -0.078 0.000 0.968 222 R CB -0.290 29.955 30.300 -0.091 0.000 0.861 222 R HN -0.083 nan 8.270 nan 0.000 0.440 223 K N 0.302 120.653 120.400 -0.081 0.000 2.148 223 K HA -0.013 4.307 4.320 0.000 0.000 0.204 223 K C 1.528 178.084 176.600 -0.073 0.000 1.050 223 K CA 1.487 57.725 56.287 -0.082 0.000 0.942 223 K CB -0.245 32.202 32.500 -0.089 0.000 0.724 223 K HN 0.203 nan 8.250 nan 0.000 0.446 224 N N 0.122 118.788 118.700 -0.058 0.000 2.061 224 N HA -0.204 4.537 4.740 0.000 0.000 0.193 224 N C 1.727 177.202 175.510 -0.059 0.000 1.030 224 N CA 1.588 54.607 53.050 -0.051 0.000 0.856 224 N CB -0.879 37.590 38.487 -0.030 0.000 1.023 224 N HN 0.227 nan 8.380 nan 0.000 0.424 225 S N 0.837 116.504 115.700 -0.055 0.000 2.359 225 S HA -0.165 4.305 4.470 0.000 0.000 0.222 225 S C 1.296 175.861 174.600 -0.059 0.000 1.038 225 S CA 1.548 59.716 58.200 -0.053 0.000 1.051 225 S CB -0.389 62.782 63.200 -0.048 0.000 0.944 225 S HN 0.209 nan 8.310 nan 0.000 0.433 226 D N 1.028 121.390 120.400 -0.064 0.000 2.149 226 D HA -0.073 4.567 4.640 0.000 0.000 0.198 226 D C 1.895 178.151 176.300 -0.074 0.000 0.990 226 D CA 1.165 55.124 54.000 -0.068 0.000 0.839 226 D CB -0.436 40.319 40.800 -0.076 0.000 0.948 226 D HN 0.486 nan 8.370 nan 0.000 0.460 227 I N 0.688 121.210 120.570 -0.081 0.000 2.142 227 I HA -0.252 3.919 4.170 0.000 0.000 0.240 227 I C 2.359 178.426 176.117 -0.084 0.000 1.078 227 I CA 1.149 62.397 61.300 -0.088 0.000 1.343 227 I CB -0.097 37.846 38.000 -0.094 0.000 1.046 227 I HN -0.081 nan 8.210 nan 0.000 0.405 228 K N 0.307 120.655 120.400 -0.086 0.000 2.057 228 K HA -0.211 4.109 4.320 0.000 0.000 0.207 228 K C 2.278 178.840 176.600 -0.064 0.000 1.049 228 K CA 1.307 57.541 56.287 -0.088 0.000 0.931 228 K CB -0.209 32.238 32.500 -0.087 0.000 0.714 228 K HN 0.166 nan 8.250 nan 0.000 0.440 229 R N 0.926 121.392 120.500 -0.056 0.000 2.083 229 R HA -0.176 4.164 4.340 0.000 0.000 0.237 229 R C 2.256 178.532 176.300 -0.040 0.000 1.137 229 R CA 1.359 57.432 56.100 -0.045 0.000 0.951 229 R CB -0.288 29.985 30.300 -0.044 0.000 0.851 229 R HN 0.091 nan 8.270 nan 0.000 0.434 230 L N 0.848 122.043 121.223 -0.046 0.000 2.056 230 L HA -0.064 4.276 4.340 0.000 0.000 0.207 230 L C 1.983 178.837 176.870 -0.027 0.000 1.078 230 L CA 1.519 56.335 54.840 -0.039 0.000 0.749 230 L CB -0.426 41.603 42.059 -0.050 0.000 0.901 230 L HN 0.268 nan 8.230 nan 0.000 0.433 231 L N -1.244 119.962 121.223 -0.029 0.000 2.012 231 L HA -0.250 4.091 4.340 0.000 0.000 0.210 231 L C 2.351 179.224 176.870 0.005 0.000 1.073 231 L CA 1.856 56.693 54.840 -0.005 0.000 0.748 231 L CB -0.979 41.067 42.059 -0.022 0.000 0.891 231 L HN 0.270 nan 8.230 nan 0.000 0.431 232 T N -0.278 114.268 114.554 -0.013 0.000 2.607 232 T HA -0.250 4.101 4.350 0.000 0.000 0.267 232 T C 1.861 176.560 174.700 -0.001 0.000 1.049 232 T CA 1.597 63.693 62.100 -0.007 0.000 1.162 232 T CB -0.175 68.681 68.868 -0.019 0.000 0.863 232 T HN 0.286 nan 8.240 nan 0.000 0.424 233 K N 0.707 121.102 120.400 -0.008 0.000 2.074 233 K HA -0.045 4.275 4.320 0.000 0.000 0.209 233 K C 2.221 178.821 176.600 0.001 0.000 1.048 233 K CA 1.175 57.458 56.287 -0.007 0.000 0.926 233 K CB -0.394 32.097 32.500 -0.015 0.000 0.713 233 K HN 0.314 nan 8.250 nan 0.000 0.444 234 L N 0.578 121.804 121.223 0.005 0.000 2.376 234 L HA -0.080 4.261 4.340 0.000 0.000 0.219 234 L C 1.841 178.725 176.870 0.024 0.000 1.133 234 L CA 0.647 55.494 54.840 0.013 0.000 0.816 234 L CB -0.065 42.003 42.059 0.015 0.000 0.933 234 L HN 0.192 nan 8.230 nan 0.000 0.449 235 L N -1.195 120.046 121.223 0.030 0.000 2.616 235 L HA 0.122 4.463 4.340 0.000 0.000 0.229 235 L C 0.654 177.542 176.870 0.029 0.000 1.110 235 L CA -0.401 54.464 54.840 0.041 0.000 0.884 235 L CB 0.555 42.653 42.059 0.064 0.000 1.115 235 L HN -0.119 nan 8.230 nan 0.000 0.481 236 V N 1.849 121.774 119.914 0.019 0.000 2.625 236 V HA -0.030 4.091 4.120 0.000 0.000 0.305 236 V C 1.538 177.640 176.094 0.014 0.000 1.055 236 V CA 1.597 63.904 62.300 0.013 0.000 1.209 236 V CB -0.012 31.815 31.823 0.006 0.000 0.877 236 V HN 0.710 nan 8.190 nan 0.000 0.489 237 G N 4.605 113.414 108.800 0.013 0.000 2.184 237 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 237 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 237 G C 0.282 175.191 174.900 0.016 0.000 0.975 237 G CA 0.596 45.703 45.100 0.012 0.000 0.642 237 G HN 0.677 nan 8.290 nan 0.000 0.536 238 R N 0.324 120.837 120.500 0.021 0.000 2.892 238 R HA 0.606 4.946 4.340 0.000 0.000 0.265 238 R C -2.362 173.957 176.300 0.032 0.000 1.025 238 R CA -1.737 54.378 56.100 0.024 0.000 0.982 238 R CB 1.319 31.635 30.300 0.027 0.000 1.185 238 R HN 0.125 nan 8.270 nan 0.000 0.484 239 P HA 0.023 nan 4.420 nan 0.000 0.274 239 P C -0.121 177.215 177.300 0.061 0.000 1.237 239 P CA -0.281 62.842 63.100 0.039 0.000 0.793 239 P CB 0.513 32.229 31.700 0.027 0.000 0.977 240 T N -2.973 111.632 114.554 0.086 0.000 4.508 240 T HA 0.280 4.631 4.350 0.000 0.000 0.232 240 T C 0.718 175.524 174.700 0.177 0.000 1.027 240 T CA -0.554 61.639 62.100 0.155 0.000 0.999 240 T CB -1.470 67.511 68.868 0.189 0.000 1.402 240 T HN 0.537 nan 8.240 nan 0.000 1.003 241 K N 2.791 123.245 120.400 0.090 0.000 2.142 241 K HA 0.284 4.604 4.320 0.000 0.000 0.250 241 K C 0.924 177.549 176.600 0.042 0.000 1.148 241 K CA -0.775 55.512 56.287 -0.000 0.000 1.040 241 K CB -1.101 31.397 32.500 -0.004 0.000 1.569 241 K HN 0.906 nan 8.250 nan 0.000 0.361 242 W N -0.123 121.225 121.300 0.079 0.000 2.640 242 W HA -0.074 4.587 4.660 0.001 0.000 0.268 242 W C 1.286 177.844 176.519 0.064 0.000 1.263 242 W CA 0.237 57.615 57.345 0.055 0.000 1.344 242 W CB -0.433 29.049 29.460 0.038 0.000 1.093 242 W HN 0.619 nan 8.180 nan 0.000 0.603 243 Y N 3.293 123.239 120.300 -0.590 0.000 2.040 243 Y HA -0.335 4.216 4.550 0.001 0.000 0.275 243 Y C 1.935 177.749 175.900 -0.144 0.000 1.171 243 Y CA 2.783 60.591 58.100 -0.486 0.000 1.123 243 Y CB -0.747 37.359 38.460 -0.590 0.000 0.963 243 Y HN -0.208 nan 8.280 nan 0.000 0.493 244 D N -0.173 120.221 120.400 -0.011 0.000 2.350 244 D HA -0.094 4.546 4.640 0.000 0.000 0.216 244 D C 1.931 178.197 176.300 -0.057 0.000 0.968 244 D CA 0.939 54.916 54.000 -0.039 0.000 0.894 244 D CB -0.160 40.671 40.800 0.051 0.000 0.909 244 D HN 0.445 nan 8.370 nan 0.000 0.520 245 L N -0.347 120.870 121.223 -0.009 0.000 2.416 245 L HA 0.076 4.416 4.340 0.000 0.000 0.216 245 L C 2.226 179.087 176.870 -0.015 0.000 1.098 245 L CA 0.043 54.890 54.840 0.013 0.000 0.840 245 L CB 0.004 42.105 42.059 0.070 0.000 0.981 245 L HN 0.025 nan 8.230 nan 0.000 0.462 246 L N 0.495 121.706 121.223 -0.021 0.000 2.021 246 L HA -0.228 4.112 4.340 0.000 0.000 0.215 246 L C -0.131 176.675 176.870 -0.107 0.000 1.074 246 L CA 1.946 56.755 54.840 -0.052 0.000 0.760 246 L CB -1.960 40.059 42.059 -0.068 0.000 0.889 246 L HN 0.249 nan 8.230 nan 0.000 0.433 247 P HA -0.136 nan 4.420 nan 0.000 0.215 247 P C 1.932 179.175 177.300 -0.094 0.000 1.157 247 P CA 1.232 64.263 63.100 -0.113 0.000 0.868 247 P CB -0.015 31.626 31.700 -0.097 0.000 0.788 248 V N -0.568 119.303 119.914 -0.072 0.000 2.332 248 V HA -0.211 3.909 4.120 0.000 0.000 0.248 248 V C 2.474 178.523 176.094 -0.075 0.000 1.055 248 V CA 1.822 64.086 62.300 -0.060 0.000 1.038 248 V CB -1.453 30.348 31.823 -0.037 0.000 0.651 248 V HN -0.030 nan 8.190 nan 0.000 0.450 249 V N -0.283 119.586 119.914 -0.076 0.000 2.261 249 V HA -0.347 3.773 4.120 0.000 0.000 0.246 249 V C 2.480 178.490 176.094 -0.139 0.000 1.047 249 V CA 2.402 64.648 62.300 -0.090 0.000 1.015 249 V CB -0.745 31.036 31.823 -0.071 0.000 0.642 249 V HN 0.612 nan 8.190 nan 0.000 0.446 250 Q N -0.464 119.237 119.800 -0.165 0.000 2.047 250 Q HA -0.323 4.018 4.340 0.000 0.000 0.211 250 Q C 2.283 178.120 176.000 -0.271 0.000 1.005 250 Q CA 2.743 58.399 55.803 -0.246 0.000 0.866 250 Q CB -0.349 28.240 28.738 -0.248 0.000 0.938 250 Q HN 0.523 nan 8.270 nan 0.000 0.414 251 L N 0.436 121.544 121.223 -0.192 0.000 2.042 251 L HA -0.130 4.210 4.340 0.000 0.000 0.210 251 L C 2.233 179.009 176.870 -0.157 0.000 1.076 251 L CA 2.298 57.040 54.840 -0.163 0.000 0.749 251 L CB -0.871 41.130 42.059 -0.098 0.000 0.893 251 L HN 0.326 nan 8.230 nan 0.000 0.432 252 A N -0.560 122.182 122.820 -0.130 0.000 1.877 252 A HA -0.164 4.157 4.320 0.000 0.000 0.216 252 A C 2.250 179.756 177.584 -0.130 0.000 1.186 252 A CA 2.015 53.988 52.037 -0.106 0.000 0.620 252 A CB -0.883 18.068 19.000 -0.081 0.000 0.822 252 A HN 0.493 nan 8.150 nan 0.000 0.443 253 L N -0.387 120.737 121.223 -0.164 0.000 2.056 253 L HA -0.158 4.182 4.340 0.000 0.000 0.207 253 L C 2.013 178.746 176.870 -0.229 0.000 1.078 253 L CA 1.112 55.844 54.840 -0.180 0.000 0.749 253 L CB -0.702 41.244 42.059 -0.188 0.000 0.901 253 L HN 0.362 nan 8.230 nan 0.000 0.433 254 N N 0.255 118.756 118.700 -0.332 0.000 2.453 254 N HA -0.125 4.615 4.740 0.000 0.000 0.183 254 N C 1.008 176.417 175.510 -0.168 0.000 1.041 254 N CA 0.869 53.674 53.050 -0.409 0.000 0.900 254 N CB -0.190 37.815 38.487 -0.804 0.000 0.961 254 N HN 0.397 nan 8.380 nan 0.000 0.443 255 N N -0.154 118.453 118.700 -0.154 0.000 2.234 255 N HA 0.055 4.796 4.740 0.000 0.000 0.227 255 N C -0.498 174.924 175.510 -0.147 0.000 1.151 255 N CA 0.137 53.106 53.050 -0.134 0.000 0.865 255 N CB 0.849 39.253 38.487 -0.138 0.000 1.066 255 N HN -0.020 nan 8.380 nan 0.000 0.515 256 T N 0.880 115.355 114.554 -0.131 0.000 2.799 256 T HA 0.272 4.623 4.350 0.000 0.000 0.286 256 T C -0.017 174.631 174.700 -0.086 0.000 0.973 256 T CA -0.225 61.829 62.100 -0.077 0.000 1.035 256 T CB 0.755 69.589 68.868 -0.058 0.000 0.932 256 T HN -0.006 nan 8.240 nan 0.000 0.469 257 Y N 1.735 122.015 120.300 -0.034 0.000 2.480 257 Y HA 0.218 4.768 4.550 0.001 0.000 0.338 257 Y C 1.247 177.126 175.900 -0.035 0.000 1.220 257 Y CA 0.243 58.326 58.100 -0.029 0.000 1.430 257 Y CB 0.644 39.069 38.460 -0.058 0.000 1.311 257 Y HN 0.508 nan 8.280 nan 0.000 0.575 258 S N 4.661 120.441 115.700 0.132 0.000 2.420 258 S HA 0.288 4.759 4.470 0.000 0.000 0.313 258 S C -1.855 172.784 174.600 0.064 0.000 1.079 258 S CA -1.714 56.529 58.200 0.072 0.000 1.104 258 S CB 0.823 64.059 63.200 0.059 0.000 0.969 258 S HN 0.396 nan 8.310 nan 0.000 0.471 259 P HA -0.118 nan 4.420 nan 0.000 0.217 259 P C 1.465 178.731 177.300 -0.056 0.000 1.148 259 P CA 0.579 63.658 63.100 -0.034 0.000 0.828 259 P CB 0.144 31.811 31.700 -0.056 0.000 0.783 260 V N -1.125 118.755 119.914 -0.056 0.000 2.548 260 V HA -0.125 3.995 4.120 0.000 0.000 0.249 260 V C 1.971 178.049 176.094 -0.026 0.000 1.055 260 V CA 1.464 63.699 62.300 -0.109 0.000 1.065 260 V CB -0.714 30.994 31.823 -0.192 0.000 0.681 260 V HN 0.013 nan 8.190 nan 0.000 0.462 261 L N -0.792 120.464 121.223 0.056 0.000 2.202 261 L HA 0.157 4.497 4.340 0.000 0.000 0.205 261 L C 1.458 178.383 176.870 0.092 0.000 1.083 261 L CA 0.681 55.614 54.840 0.157 0.000 0.790 261 L CB -0.184 42.002 42.059 0.213 0.000 0.942 261 L HN 0.204 nan 8.230 nan 0.000 0.452 262 K N -1.184 119.208 120.400 -0.013 0.000 3.391 262 K HA -0.203 4.117 4.320 0.000 0.000 0.307 262 K C -1.157 175.210 176.600 -0.388 0.000 1.304 262 K CA 0.909 57.078 56.287 -0.197 0.000 0.904 262 K CB -2.204 30.074 32.500 -0.371 0.000 1.293 262 K HN 0.264 nan 8.250 nan 0.000 0.470 263 Y N -0.120 120.322 120.300 0.236 0.000 2.553 263 Y HA 0.352 4.902 4.550 0.000 0.000 0.347 263 Y C 0.984 176.815 175.900 -0.114 0.000 1.019 263 Y CA -0.605 57.545 58.100 0.084 0.000 1.032 263 Y CB 1.602 40.096 38.460 0.056 0.000 1.284 263 Y HN 0.087 nan 8.280 nan 0.000 0.466 264 T N -1.836 112.613 114.554 -0.175 0.000 2.918 264 T HA 0.340 4.690 4.350 0.000 0.000 0.283 264 T C -2.338 172.364 174.700 0.004 0.000 1.001 264 T CA -2.203 59.777 62.100 -0.201 0.000 1.041 264 T CB 1.792 70.460 68.868 -0.333 0.000 1.028 264 T HN 0.301 nan 8.240 nan 0.000 0.511 265 P HA -0.021 nan 4.420 nan 0.000 0.221 265 P C 1.179 178.596 177.300 0.194 0.000 1.150 265 P CA 0.941 64.078 63.100 0.062 0.000 0.800 265 P CB -0.121 31.570 31.700 -0.015 0.000 0.787 266 H N 0.049 119.222 119.070 0.172 0.000 2.321 266 H HA -0.110 4.446 4.556 0.000 0.000 0.300 266 H C 1.995 177.439 175.328 0.194 0.000 1.087 266 H CA 1.803 58.046 56.048 0.325 0.000 1.319 266 H CB -0.291 29.667 29.762 0.327 0.000 1.379 266 H HN 0.042 nan 8.280 nan 0.000 0.501 267 Q N 0.111 120.054 119.800 0.239 0.000 2.061 267 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 267 Q C 2.505 178.495 176.000 -0.017 0.000 0.984 267 Q CA 1.829 57.721 55.803 0.148 0.000 0.846 267 Q CB -0.076 28.782 28.738 0.201 0.000 0.902 267 Q HN 0.506 nan 8.270 nan 0.000 0.421 268 L N -0.013 121.179 121.223 -0.052 0.000 2.131 268 L HA -0.190 4.150 4.340 0.000 0.000 0.210 268 L C 2.247 178.991 176.870 -0.211 0.000 1.092 268 L CA 0.426 55.183 54.840 -0.138 0.000 0.759 268 L CB -0.322 41.682 42.059 -0.092 0.000 0.903 268 L HN 0.259 nan 8.230 nan 0.000 0.435 269 L N -1.255 119.774 121.223 -0.323 0.000 2.162 269 L HA -0.029 4.311 4.340 0.000 0.000 0.205 269 L C 1.666 178.117 176.870 -0.698 0.000 1.086 269 L CA 1.852 56.301 54.840 -0.653 0.000 0.778 269 L CB -0.109 41.267 42.059 -1.138 0.000 0.928 269 L HN 0.057 nan 8.230 nan 0.000 0.446 270 F N -1.648 118.136 119.950 -0.278 0.000 2.752 270 F HA 0.402 4.929 4.527 0.000 0.000 0.310 270 F C 1.762 177.486 175.800 -0.126 0.000 1.097 270 F CA 0.291 58.155 58.000 -0.227 0.000 1.238 270 F CB 0.147 38.931 39.000 -0.359 0.000 1.061 270 F HN 0.036 nan 8.300 nan 0.000 0.591 271 G N 2.083 110.915 108.800 0.052 0.000 2.168 271 G HA2 -0.330 3.631 3.960 0.000 0.000 0.263 271 G HA3 -0.330 3.631 3.960 0.000 0.000 0.263 271 G C 0.010 174.973 174.900 0.105 0.000 0.977 271 G CA 0.588 45.718 45.100 0.049 0.000 0.659 271 G HN 0.432 nan 8.290 nan 0.000 0.533 272 I N -0.346 120.319 120.570 0.159 0.000 2.743 272 I HA 0.331 4.502 4.170 0.000 0.000 0.292 272 I C -1.382 174.918 176.117 0.305 0.000 1.343 272 I CA -1.025 60.383 61.300 0.180 0.000 1.038 272 I CB 1.439 39.511 38.000 0.119 0.000 1.311 272 I HN -0.091 nan 8.210 nan 0.000 0.426 273 D N 5.100 125.662 120.400 0.270 0.000 2.443 273 D HA 0.172 4.813 4.640 0.000 0.000 0.239 273 D C 0.333 176.720 176.300 0.145 0.000 1.136 273 D CA 0.416 54.547 54.000 0.217 0.000 0.879 273 D CB 1.347 42.204 40.800 0.094 0.000 1.195 273 D HN 0.590 nan 8.370 nan 0.000 0.443 274 S N 1.915 117.619 115.700 0.006 0.000 2.598 274 S HA 0.066 4.536 4.470 0.000 0.000 0.267 274 S C 0.568 175.131 174.600 -0.063 0.000 1.189 274 S CA -0.691 57.484 58.200 -0.042 0.000 1.010 274 S CB 0.396 63.550 63.200 -0.078 0.000 1.084 274 S HN 0.354 nan 8.310 nan 0.000 0.541 275 N N 1.647 120.315 118.700 -0.053 0.000 3.178 275 N HA 0.197 4.938 4.740 0.000 0.000 0.300 275 N C -0.359 175.121 175.510 -0.049 0.000 1.242 275 N CA -0.065 52.959 53.050 -0.042 0.000 1.192 275 N CB -0.906 37.562 38.487 -0.032 0.000 1.463 275 N HN 0.738 nan 8.380 nan 0.000 0.539 276 T N -1.343 113.177 114.554 -0.057 0.000 2.950 276 T HA 0.615 4.965 4.350 0.000 0.000 0.288 276 T C -2.599 172.101 174.700 -0.000 0.000 1.035 276 T CA -2.095 59.981 62.100 -0.040 0.000 1.028 276 T CB 1.231 70.055 68.868 -0.073 0.000 1.109 276 T HN -0.006 nan 8.240 nan 0.000 0.514 277 P HA 0.242 nan 4.420 nan 0.000 0.267 277 P C -0.209 177.236 177.300 0.242 0.000 1.200 277 P CA -0.019 63.129 63.100 0.079 0.000 0.772 277 P CB -0.325 31.500 31.700 0.208 0.000 0.855 278 F N -1.665 118.291 119.950 0.009 0.000 3.067 278 F HA -0.248 4.279 4.527 0.000 0.000 0.279 278 F C 0.963 176.791 175.800 0.047 0.000 0.945 278 F CA 0.312 58.330 58.000 0.029 0.000 0.948 278 F CB -2.175 36.849 39.000 0.039 0.000 0.898 278 F HN 0.307 nan 8.300 nan 0.000 0.746 279 A N 0.908 123.798 122.820 0.117 0.000 2.540 279 A HA 0.177 4.497 4.320 0.000 0.000 0.239 279 A C 0.779 178.435 177.584 0.120 0.000 1.061 279 A CA -0.035 52.060 52.037 0.097 0.000 0.758 279 A CB 0.172 19.195 19.000 0.039 0.000 0.991 279 A HN 0.474 nan 8.150 nan 0.000 0.502 280 N N 1.918 120.708 118.700 0.150 0.000 2.497 280 N HA 0.021 4.762 4.740 0.000 0.000 0.268 280 N C 0.340 175.917 175.510 0.112 0.000 1.171 280 N CA 0.156 53.298 53.050 0.154 0.000 0.948 280 N CB 0.691 39.302 38.487 0.206 0.000 1.069 280 N HN 0.701 nan 8.380 nan 0.000 0.460 281 Q N 1.715 121.569 119.800 0.090 0.000 2.247 281 Q HA 0.035 4.376 4.340 0.000 0.000 0.211 281 Q C -0.057 175.982 176.000 0.065 0.000 0.861 281 Q CA -0.164 55.679 55.803 0.066 0.000 0.949 281 Q CB 0.509 29.274 28.738 0.046 0.000 1.115 281 Q HN 0.606 nan 8.270 nan 0.000 0.507 282 D N 1.300 121.747 120.400 0.079 0.000 2.315 282 D HA -0.118 4.522 4.640 0.000 0.000 0.211 282 D C 1.453 177.794 176.300 0.068 0.000 0.977 282 D CA 1.586 55.630 54.000 0.073 0.000 0.894 282 D CB 0.038 40.891 40.800 0.089 0.000 0.910 282 D HN 0.338 nan 8.370 nan 0.000 0.490 283 T N -2.655 111.941 114.554 0.070 0.000 3.228 283 T HA 0.175 4.525 4.350 0.000 0.000 0.278 283 T C 1.480 176.210 174.700 0.049 0.000 1.014 283 T CA -0.426 61.710 62.100 0.061 0.000 0.904 283 T CB -0.014 68.895 68.868 0.069 0.000 1.110 283 T HN -0.137 nan 8.240 nan 0.000 0.541 284 L N 2.108 123.358 121.223 0.045 0.000 2.081 284 L HA -0.032 4.308 4.340 0.000 0.000 0.212 284 L C 1.500 178.387 176.870 0.029 0.000 1.080 284 L CA 1.859 56.720 54.840 0.035 0.000 0.754 284 L CB -0.374 41.703 42.059 0.030 0.000 0.893 284 L HN 0.272 nan 8.230 nan 0.000 0.433 285 D N -1.111 119.306 120.400 0.028 0.000 2.339 285 D HA 0.122 4.762 4.640 0.000 0.000 0.217 285 D C 0.685 177.000 176.300 0.024 0.000 1.050 285 D CA 0.140 54.154 54.000 0.024 0.000 0.856 285 D CB 0.211 41.024 40.800 0.022 0.000 0.922 285 D HN 0.259 nan 8.370 nan 0.000 0.518 286 L N 1.185 122.425 121.223 0.029 0.000 2.418 286 L HA 0.191 4.531 4.340 0.000 0.000 0.265 286 L C 1.318 178.203 176.870 0.025 0.000 1.143 286 L CA -0.499 54.358 54.840 0.028 0.000 0.809 286 L CB 0.797 42.875 42.059 0.032 0.000 1.124 286 L HN -0.072 nan 8.230 nan 0.000 0.456 287 T N -1.577 112.991 114.554 0.022 0.000 2.813 287 T HA 0.089 4.439 4.350 0.000 0.000 0.297 287 T C 1.024 175.738 174.700 0.023 0.000 1.036 287 T CA -0.553 61.559 62.100 0.020 0.000 1.044 287 T CB 1.218 70.096 68.868 0.017 0.000 0.993 287 T HN 0.587 nan 8.240 nan 0.000 0.535 288 R N 0.675 121.189 120.500 0.023 0.000 2.091 288 R HA -0.114 4.226 4.340 0.000 0.000 0.238 288 R C 2.267 178.582 176.300 0.024 0.000 1.136 288 R CA 2.173 58.288 56.100 0.026 0.000 0.959 288 R CB -1.151 29.164 30.300 0.025 0.000 0.856 288 R HN 0.946 nan 8.270 nan 0.000 0.437 289 E N 0.052 120.264 120.200 0.020 0.000 2.058 289 E HA -0.206 4.144 4.350 0.000 0.000 0.194 289 E C 1.749 178.359 176.600 0.017 0.000 0.997 289 E CA 1.781 58.191 56.400 0.017 0.000 0.801 289 E CB -0.021 29.688 29.700 0.014 0.000 0.746 289 E HN 0.518 nan 8.360 nan 0.000 0.450 290 E N 0.245 120.456 120.200 0.018 0.000 2.085 290 E HA -0.241 4.109 4.350 0.000 0.000 0.194 290 E C 2.112 178.726 176.600 0.022 0.000 0.994 290 E CA 1.082 57.493 56.400 0.019 0.000 0.801 290 E CB -0.095 29.617 29.700 0.021 0.000 0.743 290 E HN 0.302 nan 8.360 nan 0.000 0.453 291 E N 0.757 120.973 120.200 0.027 0.000 2.085 291 E HA -0.189 4.162 4.350 0.000 0.000 0.194 291 E C 2.043 178.657 176.600 0.023 0.000 0.994 291 E CA 0.807 57.226 56.400 0.031 0.000 0.801 291 E CB 0.021 29.744 29.700 0.039 0.000 0.743 291 E HN 0.218 nan 8.360 nan 0.000 0.453 292 L N 0.131 121.366 121.223 0.020 0.000 2.291 292 L HA -0.101 4.240 4.340 0.000 0.000 0.214 292 L C 2.560 179.432 176.870 0.004 0.000 1.120 292 L CA 0.606 55.453 54.840 0.012 0.000 0.799 292 L CB -0.217 41.852 42.059 0.016 0.000 0.925 292 L HN 0.156 nan 8.230 nan 0.000 0.446 293 S N 0.367 116.071 115.700 0.007 0.000 2.362 293 S HA -0.133 4.337 4.470 0.000 0.000 0.221 293 S C 1.907 176.508 174.600 0.002 0.000 1.032 293 S CA 0.709 58.912 58.200 0.005 0.000 0.973 293 S CB -0.088 63.117 63.200 0.009 0.000 0.849 293 S HN 0.302 nan 8.310 nan 0.000 0.465 294 L N 1.700 122.928 121.223 0.008 0.000 2.046 294 L HA 0.063 4.403 4.340 0.000 0.000 0.208 294 L C 2.157 179.016 176.870 -0.017 0.000 1.077 294 L CA 1.709 56.554 54.840 0.008 0.000 0.747 294 L CB -0.923 41.151 42.059 0.026 0.000 0.896 294 L HN 0.461 nan 8.230 nan 0.000 0.432 295 L N -0.335 120.873 121.223 -0.026 0.000 2.012 295 L HA -0.276 4.064 4.340 0.000 0.000 0.210 295 L C 2.529 179.357 176.870 -0.070 0.000 1.073 295 L CA 1.963 56.764 54.840 -0.065 0.000 0.748 295 L CB -0.719 41.311 42.059 -0.048 0.000 0.891 295 L HN 0.445 nan 8.230 nan 0.000 0.431 296 Q N -0.984 118.791 119.800 -0.041 0.000 2.135 296 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 296 Q C 2.111 178.090 176.000 -0.034 0.000 0.981 296 Q CA 1.814 57.596 55.803 -0.035 0.000 0.856 296 Q CB -0.127 28.600 28.738 -0.019 0.000 0.902 296 Q HN 0.588 nan 8.270 nan 0.000 0.425 297 E N 1.007 121.191 120.200 -0.027 0.000 2.028 297 E HA -0.144 4.207 4.350 0.000 0.000 0.190 297 E C 1.665 178.248 176.600 -0.027 0.000 0.984 297 E CA 1.066 57.457 56.400 -0.016 0.000 0.800 297 E CB -0.256 29.443 29.700 -0.000 0.000 0.758 297 E HN 0.318 nan 8.360 nan 0.000 0.448 298 I N 0.502 121.035 120.570 -0.061 0.000 2.194 298 I HA -0.315 3.855 4.170 0.000 0.000 0.246 298 I C 2.560 178.608 176.117 -0.115 0.000 1.093 298 I CA 1.464 62.694 61.300 -0.118 0.000 1.355 298 I CB -0.244 37.564 38.000 -0.320 0.000 1.046 298 I HN 0.093 nan 8.210 nan 0.000 0.413 299 R N -0.067 120.367 120.500 -0.109 0.000 2.148 299 R HA -0.123 4.217 4.340 0.000 0.000 0.227 299 R C 2.228 178.505 176.300 -0.039 0.000 1.103 299 R CA 1.883 57.934 56.100 -0.083 0.000 0.983 299 R CB -0.426 29.828 30.300 -0.078 0.000 0.874 299 R HN 0.536 nan 8.270 nan 0.000 0.451 300 T N -2.628 111.910 114.554 -0.027 0.000 3.057 300 T HA -0.003 4.347 4.350 0.000 0.000 0.254 300 T C 1.575 176.276 174.700 0.003 0.000 1.094 300 T CA 0.620 62.711 62.100 -0.015 0.000 1.088 300 T CB 0.230 69.089 68.868 -0.015 0.000 0.934 300 T HN 0.138 nan 8.240 nan 0.000 0.497 301 S N 0.900 116.611 115.700 0.018 0.000 2.583 301 S HA 0.407 4.878 4.470 0.000 0.000 0.239 301 S C 0.341 174.994 174.600 0.087 0.000 0.966 301 S CA -0.810 57.418 58.200 0.048 0.000 0.973 301 S CB -0.844 62.390 63.200 0.056 0.000 0.794 301 S HN 0.459 nan 8.310 nan 0.000 0.463 302 L N 2.535 123.807 121.223 0.082 0.000 2.426 302 L HA 0.301 4.642 4.340 0.000 0.000 0.271 302 L C 0.513 177.481 176.870 0.163 0.000 1.169 302 L CA -0.985 53.938 54.840 0.139 0.000 0.836 302 L CB 0.222 42.348 42.059 0.111 0.000 1.112 302 L HN 0.421 nan 8.230 nan 0.000 0.465 303 Y N 3.871 124.226 120.300 0.092 0.000 2.805 303 Y HA -0.091 4.459 4.550 0.000 0.000 0.331 303 Y C -0.100 175.866 175.900 0.111 0.000 1.241 303 Y CA 0.327 58.476 58.100 0.082 0.000 1.546 303 Y CB -0.089 38.401 38.460 0.051 0.000 1.248 303 Y HN 0.416 nan 8.280 nan 0.000 0.559 304 H N 8.799 127.419 119.070 -0.749 0.000 2.589 304 H HA 0.369 4.925 4.556 0.000 0.000 0.335 304 H C -2.539 172.223 175.328 -0.943 0.000 1.019 304 H CA -2.307 53.313 56.048 -0.713 0.000 1.213 304 H CB 1.779 31.362 29.762 -0.299 0.000 1.472 304 H HN 0.612 nan 8.280 nan 0.000 0.508 305 P HA 0.063 nan 4.420 nan 0.000 0.274 305 P C -0.664 176.378 177.300 -0.429 0.000 1.237 305 P CA -0.404 62.310 63.100 -0.642 0.000 0.793 305 P CB 1.278 32.781 31.700 -0.329 0.000 0.977 306 S N -0.546 115.058 115.700 -0.161 0.000 2.621 306 S HA 0.321 4.792 4.470 0.000 0.000 0.302 306 S C 0.018 174.596 174.600 -0.037 0.000 1.093 306 S CA -0.705 57.456 58.200 -0.065 0.000 1.017 306 S CB 0.824 64.019 63.200 -0.009 0.000 1.077 306 S HN 0.485 nan 8.310 nan 0.000 0.517 307 T N 3.974 118.520 114.554 -0.013 0.000 2.765 307 T HA 0.152 4.502 4.350 0.000 0.000 0.275 307 T C -1.964 172.735 174.700 -0.002 0.000 1.007 307 T CA -0.450 61.647 62.100 -0.005 0.000 1.175 307 T CB -0.575 68.296 68.868 0.004 0.000 0.993 307 T HN 0.619 nan 8.240 nan 0.000 0.510 308 P HA 0.360 nan 4.420 nan 0.000 0.276 308 P C -2.698 174.605 177.300 0.006 0.000 1.252 308 P CA -1.741 61.362 63.100 0.004 0.000 0.802 308 P CB -0.445 31.259 31.700 0.005 0.000 1.035 309 P HA 0.108 nan 4.420 nan 0.000 0.265 309 P C -0.223 177.082 177.300 0.009 0.000 1.193 309 P CA 0.181 63.286 63.100 0.009 0.000 0.765 309 P CB 0.053 31.759 31.700 0.011 0.000 0.823 310 A N 3.034 125.859 122.820 0.008 0.000 2.466 310 A HA 0.374 4.694 4.320 0.000 0.000 0.238 310 A C 0.805 178.400 177.584 0.017 0.000 1.074 310 A CA -0.028 52.014 52.037 0.008 0.000 0.774 310 A CB -0.362 18.640 19.000 0.005 0.000 1.015 310 A HN 0.629 nan 8.150 nan 0.000 0.498 311 S N 1.073 116.788 115.700 0.024 0.000 2.593 311 S HA 0.210 4.681 4.470 0.000 0.000 0.269 311 S C 1.194 175.814 174.600 0.034 0.000 1.334 311 S CA 0.054 58.273 58.200 0.032 0.000 1.015 311 S CB 0.784 64.009 63.200 0.042 0.000 0.912 311 S HN 1.411 nan 8.310 nan 0.000 0.541 312 S N 1.527 117.247 115.700 0.033 0.000 2.442 312 S HA -0.026 4.444 4.470 0.000 0.000 0.236 312 S C 1.028 175.653 174.600 0.041 0.000 1.007 312 S CA 0.450 58.669 58.200 0.032 0.000 0.965 312 S CB -0.506 62.710 63.200 0.027 0.000 0.773 312 S HN 0.793 nan 8.310 nan 0.000 0.504 313 R N 2.014 122.546 120.500 0.052 0.000 2.776 313 R HA 0.261 4.602 4.340 0.000 0.000 0.391 313 R C -0.311 176.053 176.300 0.107 0.000 1.116 313 R CA -0.013 56.128 56.100 0.067 0.000 1.056 313 R CB 0.693 31.025 30.300 0.053 0.000 1.369 313 R HN 0.510 nan 8.270 nan 0.000 0.590 314 S N 0.593 116.354 115.700 0.102 0.000 2.603 314 S HA 0.417 4.888 4.470 0.000 0.000 0.268 314 S C 0.042 174.762 174.600 0.201 0.000 1.317 314 S CA -0.705 57.572 58.200 0.129 0.000 1.012 314 S CB 1.043 64.268 63.200 0.041 0.000 0.926 314 S HN 0.452 nan 8.310 nan 0.000 0.539 315 W N -0.187 121.115 121.300 0.004 0.000 2.844 315 W HA 0.751 5.411 4.660 0.000 0.000 0.340 315 W C -1.549 174.972 176.519 0.005 0.000 1.093 315 W CA -1.107 56.237 57.345 -0.003 0.000 1.212 315 W CB 0.910 30.360 29.460 -0.016 0.000 1.422 315 W HN 0.577 nan 8.180 nan 0.000 0.515 316 S N 3.553 119.214 115.700 -0.065 0.000 2.538 316 S HA 0.552 5.022 4.470 0.000 0.000 0.288 316 S C -2.398 172.133 174.600 -0.114 0.000 1.108 316 S CA -0.976 57.039 58.200 -0.308 0.000 0.971 316 S CB 2.234 65.329 63.200 -0.175 0.000 1.041 316 S HN 0.262 nan 8.310 nan 0.000 0.483 317 P HA 0.329 nan 4.420 nan 0.000 0.271 317 P C -1.174 176.160 177.300 0.057 0.000 1.216 317 P CA -0.272 62.842 63.100 0.024 0.000 0.776 317 P CB 0.607 32.271 31.700 -0.061 0.000 0.881 318 V N 3.478 123.458 119.914 0.111 0.000 2.709 318 V HA 0.120 4.241 4.120 0.000 0.000 0.308 318 V C 0.208 176.344 176.094 0.070 0.000 1.062 318 V CA -0.999 61.345 62.300 0.074 0.000 0.901 318 V CB 2.462 34.330 31.823 0.075 0.000 1.003 318 V HN 0.307 nan 8.190 nan 0.000 0.425 319 V N 4.528 124.472 119.914 0.049 0.000 2.644 319 V HA 0.345 4.465 4.120 0.000 0.000 0.305 319 V C 1.533 177.653 176.094 0.044 0.000 1.053 319 V CA 1.776 64.103 62.300 0.045 0.000 1.186 319 V CB 0.095 31.938 31.823 0.033 0.000 0.895 319 V HN 1.406 nan 8.190 nan 0.000 0.490 320 G N 2.948 111.776 108.800 0.045 0.000 2.199 320 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 320 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 320 G C 0.333 175.257 174.900 0.039 0.000 0.982 320 G CA 0.405 45.528 45.100 0.038 0.000 0.632 320 G HN 0.830 nan 8.290 nan 0.000 0.529 321 Q N 0.379 120.211 119.800 0.052 0.000 2.364 321 Q HA 0.502 4.843 4.340 0.000 0.000 0.267 321 Q C 0.472 176.494 176.000 0.036 0.000 0.999 321 Q CA -0.347 55.485 55.803 0.049 0.000 0.886 321 Q CB 0.266 29.057 28.738 0.088 0.000 1.243 321 Q HN 0.438 nan 8.270 nan 0.000 0.415 322 L N 4.938 126.162 121.223 0.001 0.000 2.319 322 L HA 0.353 4.693 4.340 0.000 0.000 0.280 322 L C -0.160 176.678 176.870 -0.053 0.000 1.099 322 L CA -0.504 54.326 54.840 -0.017 0.000 0.828 322 L CB 0.735 42.773 42.059 -0.036 0.000 1.150 322 L HN 0.530 nan 8.230 nan 0.000 0.442 323 V N 1.190 121.088 119.914 -0.026 0.000 3.159 323 V HA 0.587 4.708 4.120 0.000 0.000 0.308 323 V C -1.054 175.034 176.094 -0.010 0.000 1.190 323 V CA -0.883 61.385 62.300 -0.053 0.000 1.037 323 V CB 2.209 34.071 31.823 0.063 0.000 1.060 323 V HN 0.775 nan 8.190 nan 0.000 0.437 324 Q N 0.837 120.627 119.800 -0.017 0.000 2.321 324 Q HA 0.465 4.805 4.340 0.000 0.000 0.270 324 Q C -1.016 175.185 176.000 0.335 0.000 1.032 324 Q CA -0.420 55.453 55.803 0.117 0.000 0.784 324 Q CB 2.984 31.736 28.738 0.024 0.000 1.264 324 Q HN 0.897 nan 8.270 nan 0.000 0.448 325 E N 2.465 122.886 120.200 0.367 0.000 2.338 325 E HA 0.077 4.427 4.350 0.000 0.000 0.272 325 E C -0.508 176.343 176.600 0.419 0.000 1.029 325 E CA -0.359 56.282 56.400 0.401 0.000 0.872 325 E CB 0.869 30.771 29.700 0.336 0.000 1.015 325 E HN 0.345 nan 8.360 nan 0.000 0.417 326 R N 3.282 123.897 120.500 0.191 0.000 2.522 326 R HA 0.049 4.389 4.340 0.000 0.000 0.284 326 R C -0.749 175.357 176.300 -0.323 0.000 1.032 326 R CA -0.410 55.457 56.100 -0.390 0.000 1.049 326 R CB 0.498 30.507 30.300 -0.486 0.000 0.956 326 R HN 0.330 nan 8.270 nan 0.000 0.422 327 V N 5.303 124.875 119.914 -0.571 0.000 2.585 327 V HA -0.001 4.119 4.120 0.000 0.000 0.296 327 V C 1.349 177.203 176.094 -0.399 0.000 1.035 327 V CA 0.667 62.637 62.300 -0.551 0.000 1.084 327 V CB 0.923 32.395 31.823 -0.586 0.000 0.953 327 V HN 1.052 nan 8.190 nan 0.000 0.483 328 A N 4.785 127.394 122.820 -0.352 0.000 1.854 328 A HA 0.178 4.498 4.320 0.000 0.000 0.214 328 A C 1.726 179.037 177.584 -0.455 0.000 1.192 328 A CA 1.477 53.160 52.037 -0.590 0.000 0.611 328 A CB -0.182 18.222 19.000 -0.994 0.000 0.832 328 A HN 1.038 nan 8.150 nan 0.000 0.442 329 R N 1.028 121.353 120.500 -0.292 0.000 2.681 329 R HA 0.522 4.862 4.340 0.000 0.000 0.277 329 R C -2.799 173.420 176.300 -0.135 0.000 1.563 329 R CA -1.235 54.761 56.100 -0.174 0.000 1.673 329 R CB -1.167 29.075 30.300 -0.097 0.000 1.258 329 R HN 0.535 nan 8.270 nan 0.000 0.650 330 P HA 0.411 nan 4.420 nan 0.000 0.271 330 P C -0.009 177.235 177.300 -0.093 0.000 1.216 330 P CA -0.071 62.943 63.100 -0.143 0.000 0.776 330 P CB 1.575 33.165 31.700 -0.183 0.000 0.881 331 A N 2.635 125.413 122.820 -0.070 0.000 2.327 331 A HA 0.261 4.581 4.320 0.000 0.000 0.255 331 A C 0.722 178.279 177.584 -0.046 0.000 1.099 331 A CA -0.281 51.727 52.037 -0.047 0.000 0.801 331 A CB -0.273 18.707 19.000 -0.033 0.000 1.062 331 A HN 0.571 nan 8.150 nan 0.000 0.496 332 S N -0.663 115.017 115.700 -0.034 0.000 2.552 332 S HA 0.253 4.723 4.470 0.000 0.000 0.289 332 S C 0.749 175.333 174.600 -0.027 0.000 1.304 332 S CA 0.425 58.608 58.200 -0.029 0.000 1.063 332 S CB -0.807 62.381 63.200 -0.020 0.000 0.848 332 S HN 1.107 nan 8.310 nan 0.000 0.499 333 L N 1.867 123.073 121.223 -0.027 0.000 4.001 333 L HA -0.214 4.127 4.340 0.000 0.000 0.413 333 L C 0.152 177.005 176.870 -0.028 0.000 1.185 333 L CA 0.453 55.279 54.840 -0.024 0.000 0.963 333 L CB -1.272 40.777 42.059 -0.017 0.000 1.976 333 L HN 0.553 nan 8.230 nan 0.000 0.939 334 R N -0.246 120.231 120.500 -0.038 0.000 2.778 334 R HA 0.622 4.962 4.340 0.000 0.000 0.277 334 R C -2.187 174.079 176.300 -0.056 0.000 0.977 334 R CA -2.211 53.863 56.100 -0.043 0.000 0.950 334 R CB 0.680 30.952 30.300 -0.046 0.000 1.165 334 R HN -0.249 nan 8.270 nan 0.000 0.474 335 P HA 0.158 nan 4.420 nan 0.000 0.267 335 P C 0.317 177.547 177.300 -0.116 0.000 1.200 335 P CA -0.196 62.880 63.100 -0.040 0.000 0.772 335 P CB 0.672 32.367 31.700 -0.008 0.000 0.855 336 R N 0.590 121.009 120.500 -0.136 0.000 2.297 336 R HA 0.150 4.490 4.340 0.000 0.000 0.197 336 R C -0.390 175.495 176.300 -0.692 0.000 0.943 336 R CA 0.370 56.227 56.100 -0.405 0.000 1.038 336 R CB -0.216 29.824 30.300 -0.433 0.000 0.957 336 R HN 0.560 nan 8.270 nan 0.000 0.484 337 W N -0.335 120.869 121.300 -0.160 0.000 2.819 337 W HA 0.374 5.035 4.660 0.001 0.000 0.337 337 W C 0.255 176.664 176.519 -0.182 0.000 1.077 337 W CA -0.869 56.380 57.345 -0.161 0.000 1.226 337 W CB 0.716 30.126 29.460 -0.083 0.000 1.419 337 W HN -0.061 nan 8.180 nan 0.000 0.502 338 H N 1.351 120.542 119.070 0.200 0.000 2.671 338 H HA 0.185 4.741 4.556 0.000 0.000 0.372 338 H C 0.248 175.622 175.328 0.076 0.000 1.227 338 H CA -0.047 56.064 56.048 0.105 0.000 1.426 338 H CB 0.711 30.531 29.762 0.096 0.000 1.480 338 H HN 0.184 nan 8.280 nan 0.000 0.611 339 K N 1.582 122.057 120.400 0.125 0.000 2.397 339 K HA 0.059 4.379 4.320 0.000 0.000 0.265 339 K C -2.161 174.443 176.600 0.007 0.000 0.982 339 K CA -1.026 55.246 56.287 -0.025 0.000 0.931 339 K CB -0.313 32.038 32.500 -0.248 0.000 0.943 339 K HN 0.355 nan 8.250 nan 0.000 0.501 340 P HA -0.020 nan 4.420 nan 0.000 0.269 340 P C -0.959 176.356 177.300 0.026 0.000 1.215 340 P CA 0.056 63.155 63.100 -0.002 0.000 0.780 340 P CB 0.918 32.600 31.700 -0.029 0.000 0.898 341 S N -0.146 115.581 115.700 0.046 0.000 2.732 341 S HA 0.747 5.217 4.470 0.000 0.000 0.293 341 S C -0.967 173.666 174.600 0.055 0.000 1.159 341 S CA -0.727 57.512 58.200 0.066 0.000 0.847 341 S CB 1.122 64.376 63.200 0.089 0.000 1.169 341 S HN 0.295 nan 8.310 nan 0.000 0.501 342 T N 1.260 115.850 114.554 0.060 0.000 2.807 342 T HA 0.507 4.857 4.350 0.000 0.000 0.279 342 T C -0.364 174.373 174.700 0.062 0.000 0.993 342 T CA -0.604 61.528 62.100 0.053 0.000 0.970 342 T CB 1.343 70.237 68.868 0.044 0.000 0.950 342 T HN 0.557 nan 8.240 nan 0.000 0.441 343 V N 5.244 125.200 119.914 0.070 0.000 2.425 343 V HA 0.041 4.161 4.120 0.000 0.000 0.276 343 V C 1.417 177.545 176.094 0.056 0.000 1.017 343 V CA 0.288 62.633 62.300 0.075 0.000 1.062 343 V CB -0.656 31.221 31.823 0.091 0.000 0.997 343 V HN 0.831 nan 8.190 nan 0.000 0.476 344 L N 3.366 124.619 121.223 0.051 0.000 2.022 344 L HA 0.141 4.481 4.340 0.000 0.000 0.204 344 L C 1.310 178.202 176.870 0.037 0.000 1.076 344 L CA 1.248 56.112 54.840 0.040 0.000 0.749 344 L CB -0.036 42.045 42.059 0.037 0.000 0.903 344 L HN 0.502 nan 8.230 nan 0.000 0.439 345 K N -0.244 120.179 120.400 0.038 0.000 2.375 345 K HA 0.406 4.726 4.320 0.000 0.000 0.249 345 K C -1.273 175.347 176.600 0.034 0.000 0.942 345 K CA -0.545 55.762 56.287 0.033 0.000 0.806 345 K CB 2.517 35.035 32.500 0.030 0.000 1.227 345 K HN -0.252 nan 8.250 nan 0.000 0.430 346 V N 6.657 126.587 119.914 0.026 0.000 2.258 346 V HA 0.092 4.213 4.120 0.000 0.000 0.258 346 V C 1.432 177.534 176.094 0.013 0.000 1.121 346 V CA -0.240 62.070 62.300 0.016 0.000 0.942 346 V CB 0.287 32.115 31.823 0.009 0.000 1.170 346 V HN 0.846 nan 8.190 nan 0.000 0.487 347 L N 2.760 123.994 121.223 0.019 0.000 2.013 347 L HA -0.116 4.224 4.340 0.000 0.000 0.212 347 L C 1.031 177.910 176.870 0.015 0.000 1.073 347 L CA 1.637 56.491 54.840 0.022 0.000 0.753 347 L CB -0.284 41.795 42.059 0.033 0.000 0.890 347 L HN 0.928 nan 8.230 nan 0.000 0.432 348 N N -4.009 114.694 118.700 0.005 0.000 3.106 348 N HA 0.223 4.963 4.740 0.000 0.000 0.253 348 N C -2.590 172.902 175.510 -0.029 0.000 1.506 348 N CA -1.491 51.556 53.050 -0.004 0.000 0.876 348 N CB 0.382 38.874 38.487 0.008 0.000 1.452 348 N HN -0.394 nan 8.380 nan 0.000 0.542 349 P HA 0.030 nan 4.420 nan 0.000 0.231 349 P C 0.140 177.367 177.300 -0.122 0.000 1.158 349 P CA 0.896 63.947 63.100 -0.081 0.000 0.763 349 P CB 0.184 31.842 31.700 -0.070 0.000 0.805 350 R N -1.905 118.544 120.500 -0.084 0.000 2.535 350 R HA 0.263 4.603 4.340 0.000 0.000 0.323 350 R C -0.145 176.108 176.300 -0.079 0.000 0.979 350 R CA 0.391 56.433 56.100 -0.096 0.000 1.120 350 R CB 0.628 30.900 30.300 -0.047 0.000 1.306 350 R HN 0.129 nan 8.270 nan 0.000 0.540 351 T N 0.797 115.321 114.554 -0.050 0.000 2.952 351 T HA 0.447 4.798 4.350 0.000 0.000 0.305 351 T C -0.538 174.162 174.700 0.000 0.000 1.064 351 T CA -0.703 61.386 62.100 -0.018 0.000 1.008 351 T CB 2.536 71.412 68.868 0.014 0.000 1.078 351 T HN 0.011 nan 8.240 nan 0.000 0.459 352 V N -0.247 119.681 119.914 0.023 0.000 3.114 352 V HA 0.937 5.057 4.120 0.000 0.000 0.308 352 V C -1.154 174.973 176.094 0.055 0.000 1.168 352 V CA -1.000 61.324 62.300 0.041 0.000 1.015 352 V CB 1.958 33.816 31.823 0.058 0.000 1.050 352 V HN 0.692 nan 8.190 nan 0.000 0.433 353 V N 4.229 124.175 119.914 0.054 0.000 2.427 353 V HA 0.618 4.738 4.120 0.000 0.000 0.286 353 V C 0.100 176.230 176.094 0.060 0.000 1.034 353 V CA -0.240 62.094 62.300 0.055 0.000 0.893 353 V CB 1.046 32.896 31.823 0.046 0.000 0.982 353 V HN 0.994 nan 8.190 nan 0.000 0.452 354 I N 2.724 123.332 120.570 0.064 0.000 2.646 354 I HA 0.752 4.922 4.170 0.000 0.000 0.299 354 I C -1.025 175.125 176.117 0.054 0.000 1.036 354 I CA -1.130 60.210 61.300 0.068 0.000 1.074 354 I CB 2.034 40.086 38.000 0.087 0.000 1.258 354 I HN 0.481 nan 8.210 nan 0.000 0.430 355 L N 4.836 126.090 121.223 0.052 0.000 2.265 355 L HA 0.448 4.789 4.340 0.000 0.000 0.289 355 L C 0.001 176.907 176.870 0.059 0.000 1.033 355 L CA 0.160 55.026 54.840 0.044 0.000 0.814 355 L CB 0.876 42.957 42.059 0.037 0.000 1.203 355 L HN 0.790 nan 8.230 nan 0.000 0.423 356 D N 2.322 122.754 120.400 0.054 0.000 2.395 356 D HA 0.067 4.707 4.640 0.000 0.000 0.226 356 D C 1.010 177.421 176.300 0.184 0.000 1.146 356 D CA 0.610 54.665 54.000 0.091 0.000 0.830 356 D CB -0.429 40.399 40.800 0.046 0.000 0.958 356 D HN 0.954 nan 8.370 nan 0.000 0.501 357 H N -1.843 117.229 119.070 0.003 0.000 4.339 357 H HA -0.254 4.302 4.556 0.000 0.000 0.128 357 H C 0.126 175.453 175.328 -0.001 0.000 0.719 357 H CA 1.527 57.577 56.048 0.004 0.000 1.252 357 H CB -1.705 28.063 29.762 0.011 0.000 0.741 357 H HN 0.256 nan 8.280 nan 0.000 0.528 358 L N 0.553 121.534 121.223 -0.404 0.000 2.095 358 L HA 0.245 4.585 4.340 0.000 0.000 0.204 358 L C 1.662 178.428 176.870 -0.174 0.000 1.080 358 L CA 0.946 55.565 54.840 -0.368 0.000 0.759 358 L CB -0.046 41.859 42.059 -0.256 0.000 0.914 358 L HN 0.570 nan 8.230 nan 0.000 0.439 359 G N -0.213 108.528 108.800 -0.098 0.000 2.487 359 G HA2 0.425 4.385 3.960 0.000 0.000 0.314 359 G HA3 0.425 4.385 3.960 0.000 0.000 0.314 359 G C -1.032 173.845 174.900 -0.039 0.000 1.267 359 G CA -0.447 44.613 45.100 -0.067 0.000 0.937 359 G HN -0.046 nan 8.290 nan 0.000 0.481 360 N N 0.941 119.621 118.700 -0.034 0.000 2.466 360 N HA 0.314 5.054 4.740 0.000 0.000 0.294 360 N C -0.377 175.134 175.510 0.002 0.000 1.129 360 N CA -0.780 52.260 53.050 -0.017 0.000 0.931 360 N CB 1.089 39.562 38.487 -0.024 0.000 1.193 360 N HN 0.352 nan 8.380 nan 0.000 0.500 361 N N 0.664 119.369 118.700 0.008 0.000 2.488 361 N HA 0.315 5.056 4.740 0.000 0.000 0.274 361 N C -0.617 174.907 175.510 0.023 0.000 1.111 361 N CA 0.046 53.108 53.050 0.020 0.000 0.974 361 N CB 0.725 39.225 38.487 0.021 0.000 1.089 361 N HN 0.246 nan 8.380 nan 0.000 0.465 362 R N 0.824 121.345 120.500 0.036 0.000 2.538 362 R HA 0.386 4.726 4.340 0.000 0.000 0.292 362 R C -1.018 175.316 176.300 0.057 0.000 1.008 362 R CA -0.697 55.429 56.100 0.044 0.000 0.896 362 R CB 1.680 32.008 30.300 0.046 0.000 1.187 362 R HN 0.404 nan 8.270 nan 0.000 0.440 363 T N 2.414 117.004 114.554 0.060 0.000 2.771 363 T HA 0.411 4.761 4.350 0.000 0.000 0.291 363 T C -0.396 174.350 174.700 0.078 0.000 0.954 363 T CA -0.340 61.801 62.100 0.068 0.000 1.045 363 T CB 1.196 70.107 68.868 0.071 0.000 0.917 363 T HN 0.116 nan 8.240 nan 0.000 0.484 364 V N 2.287 122.244 119.914 0.073 0.000 2.971 364 V HA 0.529 4.650 4.120 0.000 0.000 0.309 364 V C -0.009 176.106 176.094 0.035 0.000 1.130 364 V CA -0.931 61.417 62.300 0.079 0.000 0.964 364 V CB 2.552 34.439 31.823 0.107 0.000 1.029 364 V HN 0.890 nan 8.190 nan 0.000 0.427 365 S N 3.223 118.912 115.700 -0.017 0.000 2.565 365 S HA 0.279 4.750 4.470 0.000 0.000 0.276 365 S C 1.212 175.787 174.600 -0.042 0.000 1.326 365 S CA -0.209 57.892 58.200 -0.165 0.000 1.045 365 S CB 0.590 63.438 63.200 -0.587 0.000 0.918 365 S HN 0.734 nan 8.310 nan 0.000 0.505 366 I N 2.866 123.400 120.570 -0.061 0.000 2.335 366 I HA -0.169 4.001 4.170 0.000 0.000 0.251 366 I C 1.008 177.216 176.117 0.152 0.000 1.129 366 I CA 1.615 62.922 61.300 0.012 0.000 1.402 366 I CB -0.148 37.739 38.000 -0.188 0.000 1.069 366 I HN 0.675 nan 8.210 nan 0.000 0.424 367 D N 1.039 121.494 120.400 0.092 0.000 2.264 367 D HA -0.117 4.524 4.640 0.000 0.000 0.208 367 D C 1.136 177.590 176.300 0.258 0.000 0.966 367 D CA 0.823 54.947 54.000 0.207 0.000 0.864 367 D CB -0.283 40.677 40.800 0.266 0.000 0.933 367 D HN 0.404 nan 8.370 nan 0.000 0.499 368 N N 0.146 118.977 118.700 0.219 0.000 2.295 368 N HA 0.130 4.871 4.740 0.000 0.000 0.221 368 N C -0.173 175.560 175.510 0.370 0.000 1.129 368 N CA 0.088 53.281 53.050 0.238 0.000 0.836 368 N CB 0.982 39.574 38.487 0.176 0.000 1.040 368 N HN 0.214 nan 8.380 nan 0.000 0.494 369 L N 0.534 122.031 121.223 0.457 0.000 2.354 369 L HA 0.484 4.824 4.340 0.000 0.000 0.264 369 L C -0.222 176.867 176.870 0.366 0.000 1.008 369 L CA -0.975 54.157 54.840 0.487 0.000 0.819 369 L CB 2.229 44.581 42.059 0.489 0.000 1.339 369 L HN -0.026 nan 8.230 nan 0.000 0.420 370 K N 1.213 121.543 120.400 -0.117 0.000 2.375 370 K HA 0.665 4.986 4.320 0.000 0.000 0.249 370 K C -2.902 173.224 176.600 -0.791 0.000 0.942 370 K CA -1.978 53.929 56.287 -0.634 0.000 0.806 370 K CB 2.001 33.908 32.500 -0.988 0.000 1.227 370 K HN 0.112 nan 8.250 nan 0.000 0.430 371 P HA 0.016 nan 4.420 nan 0.000 0.276 371 P C -0.625 176.344 177.300 -0.552 0.000 1.235 371 P CA -0.139 62.454 63.100 -0.845 0.000 0.772 371 P CB 0.716 31.871 31.700 -0.909 0.000 0.871 372 T N 2.347 116.681 114.554 -0.367 0.000 2.888 372 T HA 0.098 4.449 4.350 0.000 0.000 0.301 372 T C 0.831 175.353 174.700 -0.296 0.000 1.001 372 T CA 0.411 62.334 62.100 -0.295 0.000 1.147 372 T CB -0.075 68.685 68.868 -0.180 0.000 0.931 372 T HN 0.274 nan 8.240 nan 0.000 0.541 373 S N 2.268 117.762 115.700 -0.343 0.000 2.592 373 S HA 0.162 4.632 4.470 0.000 0.000 0.271 373 S C 0.608 174.969 174.600 -0.399 0.000 1.326 373 S CA -0.553 57.342 58.200 -0.508 0.000 1.024 373 S CB 0.093 62.840 63.200 -0.755 0.000 0.921 373 S HN 0.967 nan 8.310 nan 0.000 0.527 374 H N 0.593 119.603 119.070 -0.099 0.000 2.958 374 H HA -0.168 4.388 4.556 0.000 0.000 0.274 374 H C 0.291 175.579 175.328 -0.068 0.000 1.184 374 H CA 1.006 57.008 56.048 -0.076 0.000 1.143 374 H CB -2.288 27.428 29.762 -0.076 0.000 1.297 374 H HN 0.814 nan 8.280 nan 0.000 0.356 375 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 375 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481