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 3oym_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 GKVERKHSDI 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 0.000 176.825 176.870 -0.076 0.000 1.165 8 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 8 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 9 D N 0.953 121.314 120.400 -0.065 0.000 2.234 9 D HA 0.075 4.715 4.640 0.000 0.000 0.205 9 D C 2.158 178.423 176.300 -0.059 0.000 0.962 9 D CA 1.522 55.487 54.000 -0.059 0.000 0.855 9 D CB 0.759 41.532 40.800 -0.046 0.000 0.951 9 D HN 0.908 nan 8.370 nan 0.000 0.500 10 A N 1.258 124.046 122.820 -0.054 0.000 1.877 10 A HA -0.218 4.102 4.320 0.000 0.000 0.216 10 A C 2.111 179.656 177.584 -0.065 0.000 1.186 10 A CA 1.638 53.647 52.037 -0.048 0.000 0.620 10 A CB -0.528 18.450 19.000 -0.038 0.000 0.822 10 A HN 0.226 nan 8.150 nan 0.000 0.443 11 E N -0.673 119.478 120.200 -0.081 0.000 2.051 11 E HA -0.194 4.156 4.350 0.000 0.000 0.192 11 E C 1.622 178.103 176.600 -0.199 0.000 0.991 11 E CA 1.230 57.557 56.400 -0.121 0.000 0.799 11 E CB -0.152 29.489 29.700 -0.097 0.000 0.748 11 E HN 0.379 nan 8.360 nan 0.000 0.449 12 L N 1.544 122.662 121.223 -0.174 0.000 2.362 12 L HA -0.105 4.236 4.340 0.000 0.000 0.219 12 L C 1.917 178.699 176.870 -0.147 0.000 1.134 12 L CA 1.327 56.050 54.840 -0.195 0.000 0.807 12 L CB -0.540 41.448 42.059 -0.119 0.000 0.927 12 L HN 0.192 nan 8.230 nan 0.000 0.447 13 D N -0.661 119.676 120.400 -0.105 0.000 2.084 13 D HA -0.187 4.453 4.640 0.000 0.000 0.196 13 D C 2.074 178.325 176.300 -0.082 0.000 0.985 13 D CA 1.043 55.000 54.000 -0.072 0.000 0.826 13 D CB 0.277 41.052 40.800 -0.042 0.000 0.978 13 D HN 0.249 nan 8.370 nan 0.000 0.456 14 Q N -0.152 119.606 119.800 -0.069 0.000 2.135 14 Q HA -0.112 4.229 4.340 0.000 0.000 0.204 14 Q C 2.126 178.044 176.000 -0.137 0.000 0.981 14 Q CA 0.728 56.517 55.803 -0.023 0.000 0.856 14 Q CB -0.240 28.531 28.738 0.054 0.000 0.902 14 Q HN 0.222 nan 8.270 nan 0.000 0.425 15 L N -0.299 120.801 121.223 -0.205 0.000 2.046 15 L HA -0.155 4.185 4.340 0.000 0.000 0.208 15 L C 1.773 178.560 176.870 -0.139 0.000 1.077 15 L CA 1.540 56.216 54.840 -0.272 0.000 0.747 15 L CB -0.289 41.466 42.059 -0.506 0.000 0.896 15 L HN 0.260 nan 8.230 nan 0.000 0.432 16 L N -0.688 120.471 121.223 -0.107 0.000 2.083 16 L HA -0.208 4.132 4.340 0.000 0.000 0.209 16 L C 2.107 178.941 176.870 -0.060 0.000 1.083 16 L CA 1.289 56.109 54.840 -0.033 0.000 0.752 16 L CB -0.516 41.528 42.059 -0.026 0.000 0.899 16 L HN 0.490 nan 8.230 nan 0.000 0.433 17 Q N -0.222 119.478 119.800 -0.167 0.000 2.253 17 Q HA 0.166 4.506 4.340 0.000 0.000 0.210 17 Q C 1.080 176.835 176.000 -0.409 0.000 0.907 17 Q CA 0.580 56.225 55.803 -0.263 0.000 0.948 17 Q CB 0.396 28.954 28.738 -0.299 0.000 1.033 17 Q HN 0.401 nan 8.270 nan 0.000 0.471 18 G N 1.115 109.780 108.800 -0.225 0.000 2.176 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 18 G C -0.058 174.848 174.900 0.009 0.000 0.979 18 G CA 0.177 45.232 45.100 -0.075 0.000 0.641 18 G HN 0.562 nan 8.290 nan 0.000 0.530 19 H N -0.943 118.157 119.070 0.050 0.000 2.603 19 H HA 0.450 5.006 4.556 0.000 0.000 0.370 19 H C 0.163 175.546 175.328 0.090 0.000 1.225 19 H CA -0.432 55.656 56.048 0.066 0.000 1.410 19 H CB 0.364 30.144 29.762 0.029 0.000 1.495 19 H HN 0.249 nan 8.280 nan 0.000 0.602 20 Y N 1.221 121.611 120.300 0.150 0.000 2.327 20 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 20 Y C -0.932 175.012 175.900 0.074 0.000 1.035 20 Y CA -0.704 57.455 58.100 0.098 0.000 1.165 20 Y CB 0.091 38.610 38.460 0.098 0.000 1.181 20 Y HN 0.358 nan 8.280 nan 0.000 0.494 21 I N 6.282 126.480 120.570 -0.620 0.000 2.465 21 I HA 0.271 4.441 4.170 0.000 0.000 0.291 21 I C -0.430 175.231 176.117 -0.760 0.000 1.014 21 I CA -0.972 59.995 61.300 -0.555 0.000 1.093 21 I CB 1.747 39.570 38.000 -0.296 0.000 1.267 21 I HN 0.505 nan 8.210 nan 0.000 0.431 22 K N 4.283 124.342 120.400 -0.568 0.000 2.472 22 K HA 0.297 4.617 4.320 0.000 0.000 0.280 22 K C 1.069 177.657 176.600 -0.019 0.000 1.028 22 K CA 1.276 57.423 56.287 -0.234 0.000 1.045 22 K CB 0.067 32.565 32.500 -0.004 0.000 0.902 22 K HN 0.938 nan 8.250 nan 0.000 0.478 23 G N 3.510 112.341 108.800 0.051 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 -0.616 174.276 174.900 -0.014 0.000 1.001 23 G CA -0.152 44.935 45.100 -0.021 0.000 0.627 23 G HN 0.620 nan 8.290 nan 0.000 0.501 24 Y N 3.074 123.460 120.300 0.143 0.000 2.504 24 Y HA 0.480 5.030 4.550 0.000 0.000 0.339 24 Y C -1.802 174.322 175.900 0.373 0.000 0.974 24 Y CA -2.127 56.131 58.100 0.263 0.000 1.232 24 Y CB 1.186 39.610 38.460 -0.061 0.000 1.108 24 Y HN 0.004 nan 8.280 nan 0.000 0.509 25 P HA -0.072 nan 4.420 nan 0.000 0.261 25 P C 0.412 178.051 177.300 0.565 0.000 1.183 25 P CA -0.019 63.388 63.100 0.511 0.000 0.761 25 P CB 1.271 33.273 31.700 0.502 0.000 0.785 26 K N 3.533 124.192 120.400 0.431 0.000 2.365 26 K HA -0.138 4.182 4.320 0.000 0.000 0.199 26 K C 1.792 178.523 176.600 0.219 0.000 1.045 26 K CA 1.198 57.712 56.287 0.379 0.000 0.962 26 K CB -0.252 32.413 32.500 0.275 0.000 0.759 26 K HN 0.520 nan 8.250 nan 0.000 0.469 27 Q N -0.906 118.935 119.800 0.068 0.000 2.466 27 Q HA -0.025 4.315 4.340 0.000 0.000 0.210 27 Q C -0.632 175.150 176.000 -0.364 0.000 0.961 27 Q CA 0.349 56.052 55.803 -0.167 0.000 0.953 27 Q CB -0.123 28.441 28.738 -0.289 0.000 1.011 27 Q HN 0.136 nan 8.270 nan 0.000 0.516 28 Y N 1.050 121.322 120.300 -0.047 0.000 2.487 28 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 28 Y C 0.201 175.881 175.900 -0.367 0.000 1.076 28 Y CA -1.172 56.758 58.100 -0.283 0.000 1.115 28 Y CB 1.891 40.029 38.460 -0.537 0.000 1.235 28 Y HN -0.011 nan 8.280 nan 0.000 0.468 29 T N -0.729 113.744 114.554 -0.135 0.000 2.728 29 T HA 0.386 4.736 4.350 0.000 0.000 0.296 29 T C -1.127 173.518 174.700 -0.092 0.000 0.940 29 T CA -0.579 61.494 62.100 -0.046 0.000 1.013 29 T CB -0.444 68.457 68.868 0.054 0.000 0.912 29 T HN 0.380 nan 8.240 nan 0.000 0.484 30 Y N 4.713 125.116 120.300 0.170 0.000 2.595 30 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 30 Y C 0.188 176.151 175.900 0.105 0.000 0.996 30 Y CA -1.778 56.375 58.100 0.088 0.000 1.260 30 Y CB -0.127 38.356 38.460 0.038 0.000 1.108 30 Y HN 0.765 nan 8.280 nan 0.000 0.509 31 F N 1.005 121.024 119.950 0.115 0.000 2.461 31 F HA 0.801 5.328 4.527 0.000 0.000 0.332 31 F C -1.160 174.684 175.800 0.073 0.000 1.073 31 F CA -1.736 56.308 58.000 0.073 0.000 1.017 31 F CB 0.892 39.914 39.000 0.037 0.000 1.301 31 F HN 0.188 nan 8.300 nan 0.000 0.492 32 L N 1.089 122.445 121.223 0.222 0.000 2.334 32 L HA 0.592 4.932 4.340 0.000 0.000 0.276 32 L C -1.080 175.922 176.870 0.221 0.000 1.014 32 L CA -0.329 54.575 54.840 0.106 0.000 0.815 32 L CB 1.670 43.777 42.059 0.080 0.000 1.268 32 L HN 0.943 nan 8.230 nan 0.000 0.428 33 E N 3.299 123.575 120.200 0.128 0.000 2.388 33 E HA 0.153 4.503 4.350 0.000 0.000 0.289 33 E C -1.321 175.331 176.600 0.087 0.000 0.944 33 E CA -0.499 55.999 56.400 0.163 0.000 0.792 33 E CB 1.096 30.977 29.700 0.302 0.000 1.239 33 E HN 0.764 nan 8.360 nan 0.000 0.412 34 D N 3.002 123.447 120.400 0.075 0.000 2.837 34 D HA -0.222 4.418 4.640 0.000 0.000 0.230 34 D C 0.724 177.048 176.300 0.041 0.000 1.152 34 D CA 1.686 55.718 54.000 0.052 0.000 0.736 34 D CB -1.483 39.347 40.800 0.051 0.000 1.084 34 D HN 1.033 nan 8.370 nan 0.000 0.429 35 G N -0.810 108.013 108.800 0.039 0.000 2.155 35 G HA2 -0.379 3.581 3.960 0.000 0.000 0.257 35 G HA3 -0.379 3.581 3.960 0.000 0.000 0.257 35 G C 0.228 175.141 174.900 0.022 0.000 0.983 35 G CA 0.919 46.036 45.100 0.027 0.000 0.676 35 G HN 0.485 nan 8.290 nan 0.000 0.528 36 K N -0.242 120.172 120.400 0.023 0.000 2.270 36 K HA 0.638 4.958 4.320 0.000 0.000 0.255 36 K C 0.348 176.935 176.600 -0.021 0.000 0.936 36 K CA -0.692 55.605 56.287 0.016 0.000 0.809 36 K CB 2.365 34.885 32.500 0.034 0.000 1.131 36 K HN 0.066 nan 8.250 nan 0.000 0.427 37 V N 3.913 123.817 119.914 -0.017 0.000 2.572 37 V HA 0.168 4.288 4.120 0.000 0.000 0.291 37 V C -0.015 176.023 176.094 -0.093 0.000 1.039 37 V CA 0.085 62.355 62.300 -0.049 0.000 1.055 37 V CB 0.584 32.407 31.823 -0.000 0.000 0.969 37 V HN 0.641 nan 8.190 nan 0.000 0.482 38 K N 3.024 123.231 120.400 -0.321 0.000 2.443 38 K HA 0.821 5.141 4.320 0.000 0.000 0.251 38 K C -1.444 174.892 176.600 -0.439 0.000 0.972 38 K CA -0.783 55.233 56.287 -0.451 0.000 0.833 38 K CB 2.799 34.808 32.500 -0.818 0.000 1.317 38 K HN 0.414 nan 8.250 nan 0.000 0.441 39 V N 0.293 120.068 119.914 -0.231 0.000 2.876 39 V HA 0.400 4.520 4.120 0.000 0.000 0.312 39 V C -1.217 174.805 176.094 -0.120 0.000 1.085 39 V CA -0.424 61.750 62.300 -0.210 0.000 0.945 39 V CB 2.094 33.755 31.823 -0.269 0.000 1.017 39 V HN 0.764 nan 8.190 nan 0.000 0.428 40 S N 6.652 122.337 115.700 -0.026 0.000 2.464 40 S HA 0.547 5.017 4.470 0.000 0.000 0.313 40 S C -0.065 174.477 174.600 -0.097 0.000 1.078 40 S CA -0.583 57.637 58.200 0.033 0.000 1.096 40 S CB -0.284 62.998 63.200 0.137 0.000 1.032 40 S HN 0.749 nan 8.310 nan 0.000 0.498 41 R N 3.673 124.056 120.500 -0.196 0.000 2.674 41 R HA 0.342 4.682 4.340 0.000 0.000 0.266 41 R C -1.756 174.488 176.300 -0.092 0.000 1.016 41 R CA -2.218 53.698 56.100 -0.307 0.000 1.062 41 R CB 0.350 30.346 30.300 -0.507 0.000 1.142 41 R HN 0.301 nan 8.270 nan 0.000 0.517 42 P HA -0.177 nan 4.420 nan 0.000 0.217 42 P C 0.084 177.380 177.300 -0.007 0.000 1.148 42 P CA 1.422 64.532 63.100 0.016 0.000 0.834 42 P CB 0.307 32.027 31.700 0.034 0.000 0.783 43 E N -1.268 118.916 120.200 -0.027 0.000 2.435 43 E HA 0.312 4.662 4.350 0.000 0.000 0.195 43 E C 1.189 177.781 176.600 -0.015 0.000 1.029 43 E CA 0.616 57.005 56.400 -0.017 0.000 0.865 43 E CB -0.284 29.406 29.700 -0.016 0.000 0.833 43 E HN 0.227 nan 8.360 nan 0.000 0.510 44 G N -0.958 107.830 108.800 -0.021 0.000 2.347 44 G HA2 -0.045 3.915 3.960 0.000 0.000 0.341 44 G HA3 -0.045 3.915 3.960 0.000 0.000 0.341 44 G C -1.179 173.715 174.900 -0.010 0.000 1.287 44 G CA -0.757 44.339 45.100 -0.007 0.000 0.984 44 G HN -0.011 nan 8.290 nan 0.000 0.526 45 V N 1.852 121.779 119.914 0.021 0.000 2.555 45 V HA 0.507 4.627 4.120 0.000 0.000 0.286 45 V C 0.097 176.199 176.094 0.013 0.000 1.044 45 V CA -0.136 62.191 62.300 0.044 0.000 1.026 45 V CB 1.224 33.125 31.823 0.129 0.000 0.981 45 V HN 0.643 nan 8.190 nan 0.000 0.480 46 K N 4.639 125.042 120.400 0.004 0.000 2.375 46 K HA 0.607 4.927 4.320 0.000 0.000 0.249 46 K C -0.756 175.894 176.600 0.083 0.000 0.942 46 K CA -0.795 55.523 56.287 0.051 0.000 0.806 46 K CB 2.792 35.375 32.500 0.139 0.000 1.227 46 K HN 0.433 nan 8.250 nan 0.000 0.430 47 I N 2.701 123.348 120.570 0.129 0.000 2.441 47 I HA 0.198 4.368 4.170 0.000 0.000 0.287 47 I C 0.341 176.707 176.117 0.415 0.000 1.049 47 I CA -0.339 61.096 61.300 0.224 0.000 1.381 47 I CB 0.419 38.577 38.000 0.263 0.000 1.409 47 I HN 0.275 nan 8.210 nan 0.000 0.523 48 I N 8.704 129.472 120.570 0.329 0.000 2.291 48 I HA 0.277 4.447 4.170 0.000 0.000 0.290 48 I C -2.189 174.051 176.117 0.205 0.000 1.050 48 I CA -1.879 59.649 61.300 0.380 0.000 1.245 48 I CB 0.605 38.860 38.000 0.425 0.000 1.405 48 I HN 0.271 nan 8.210 nan 0.000 0.478 49 P HA 0.293 nan 4.420 nan 0.000 0.276 49 P C -2.550 174.651 177.300 -0.164 0.000 1.244 49 P CA -1.855 61.182 63.100 -0.106 0.000 0.801 49 P CB -0.089 31.391 31.700 -0.368 0.000 1.006 50 P HA -0.008 nan 4.420 nan 0.000 0.272 50 P C 1.008 178.153 177.300 -0.258 0.000 1.223 50 P CA -0.011 62.993 63.100 -0.160 0.000 0.784 50 P CB 0.633 32.260 31.700 -0.122 0.000 0.923 51 Q N 2.020 121.684 119.800 -0.227 0.000 2.103 51 Q HA -0.222 4.118 4.340 0.000 0.000 0.213 51 Q C 1.953 177.787 176.000 -0.276 0.000 1.008 51 Q CA 2.916 58.557 55.803 -0.269 0.000 0.879 51 Q CB -1.013 27.625 28.738 -0.165 0.000 0.946 51 Q HN 0.661 nan 8.270 nan 0.000 0.413 52 S N -0.530 115.049 115.700 -0.201 0.000 2.507 52 S HA -0.090 4.380 4.470 0.000 0.000 0.235 52 S C 1.078 175.562 174.600 -0.193 0.000 0.988 52 S CA 1.119 59.218 58.200 -0.169 0.000 0.944 52 S CB 0.080 63.208 63.200 -0.120 0.000 0.762 52 S HN 0.193 nan 8.310 nan 0.000 0.526 53 D N 1.339 121.588 120.400 -0.252 0.000 2.346 53 D HA 0.188 4.828 4.640 0.000 0.000 0.206 53 D C 2.084 178.165 176.300 -0.365 0.000 1.001 53 D CA 0.279 54.118 54.000 -0.269 0.000 0.871 53 D CB -0.052 40.586 40.800 -0.271 0.000 0.943 53 D HN 0.414 nan 8.370 nan 0.000 0.518 54 R N 0.281 120.482 120.500 -0.498 0.000 2.073 54 R HA -0.061 4.279 4.340 0.000 0.000 0.229 54 R C 2.162 178.244 176.300 -0.363 0.000 1.120 54 R CA 0.853 56.526 56.100 -0.711 0.000 0.967 54 R CB -0.105 29.527 30.300 -1.113 0.000 0.862 54 R HN 0.206 nan 8.270 nan 0.000 0.436 55 Q N 1.273 120.927 119.800 -0.243 0.000 2.124 55 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 55 Q C 1.980 177.921 176.000 -0.099 0.000 0.977 55 Q CA 1.577 57.301 55.803 -0.131 0.000 0.850 55 Q CB 0.092 28.764 28.738 -0.112 0.000 0.901 55 Q HN 0.167 nan 8.270 nan 0.000 0.429 56 K N 0.155 120.483 120.400 -0.120 0.000 2.057 56 K HA -0.119 4.201 4.320 0.000 0.000 0.206 56 K C 2.024 178.585 176.600 -0.064 0.000 1.050 56 K CA 1.219 57.456 56.287 -0.084 0.000 0.935 56 K CB -0.074 32.371 32.500 -0.091 0.000 0.715 56 K HN 0.263 nan 8.250 nan 0.000 0.439 57 I N 0.504 121.011 120.570 -0.105 0.000 2.179 57 I HA -0.274 3.896 4.170 0.000 0.000 0.242 57 I C 2.151 178.303 176.117 0.057 0.000 1.088 57 I CA 0.860 62.131 61.300 -0.048 0.000 1.357 57 I CB -0.116 37.770 38.000 -0.190 0.000 1.051 57 I HN -0.018 nan 8.210 nan 0.000 0.409 58 V N 0.629 120.586 119.914 0.073 0.000 2.287 58 V HA -0.300 3.820 4.120 0.000 0.000 0.248 58 V C 2.421 178.549 176.094 0.056 0.000 1.053 58 V CA 1.751 64.108 62.300 0.095 0.000 1.027 58 V CB -0.619 31.256 31.823 0.086 0.000 0.646 58 V HN 0.344 nan 8.190 nan 0.000 0.447 59 L N -0.035 121.200 121.223 0.019 0.000 2.013 59 L HA -0.254 4.086 4.340 0.000 0.000 0.212 59 L C 2.529 179.414 176.870 0.025 0.000 1.073 59 L CA 2.039 56.891 54.840 0.020 0.000 0.753 59 L CB -0.732 41.324 42.059 -0.005 0.000 0.890 59 L HN 0.390 nan 8.230 nan 0.000 0.432 60 Q N -1.166 118.645 119.800 0.019 0.000 2.046 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 60 Q C 2.267 178.274 176.000 0.012 0.000 0.975 60 Q CA 1.565 57.376 55.803 0.013 0.000 0.836 60 Q CB -0.388 28.366 28.738 0.027 0.000 0.896 60 Q HN 0.674 nan 8.270 nan 0.000 0.428 61 A N 0.677 123.525 122.820 0.046 0.000 1.877 61 A HA -0.262 4.058 4.320 0.000 0.000 0.216 61 A C 1.837 179.420 177.584 -0.003 0.000 1.186 61 A CA 1.944 54.004 52.037 0.038 0.000 0.620 61 A CB -0.882 18.162 19.000 0.074 0.000 0.822 61 A HN 0.490 nan 8.150 nan 0.000 0.443 62 H N 0.431 119.456 119.070 -0.074 0.000 2.319 62 H HA -0.102 4.454 4.556 0.000 0.000 0.299 62 H C 1.716 176.895 175.328 -0.248 0.000 1.092 62 H CA 2.101 58.071 56.048 -0.129 0.000 1.302 62 H CB -0.149 29.535 29.762 -0.130 0.000 1.373 62 H HN 0.395 nan 8.280 nan 0.000 0.497 63 N N 0.280 118.773 118.700 -0.345 0.000 2.453 63 N HA -0.087 4.654 4.740 0.000 0.000 0.183 63 N C 1.907 177.215 175.510 -0.336 0.000 1.041 63 N CA 0.780 53.514 53.050 -0.526 0.000 0.900 63 N CB -0.187 38.160 38.487 -0.233 0.000 0.961 63 N HN 0.429 nan 8.380 nan 0.000 0.443 64 L N -0.237 120.863 121.223 -0.205 0.000 2.013 64 L HA -0.159 4.181 4.340 0.000 0.000 0.212 64 L C 1.505 178.320 176.870 -0.092 0.000 1.073 64 L CA 1.685 56.461 54.840 -0.106 0.000 0.753 64 L CB -0.255 41.764 42.059 -0.066 0.000 0.890 64 L HN 0.145 nan 8.230 nan 0.000 0.432 65 A N -3.707 119.031 122.820 -0.137 0.000 2.630 65 A HA 0.173 4.493 4.320 0.000 0.000 0.287 65 A C 0.054 177.600 177.584 -0.063 0.000 1.040 65 A CA -0.408 51.591 52.037 -0.063 0.000 0.971 65 A CB -0.117 18.861 19.000 -0.037 0.000 1.241 65 A HN 0.443 nan 8.150 nan 0.000 0.558 66 H N 1.641 120.492 119.070 -0.365 0.000 2.672 66 H HA -0.142 4.414 4.556 0.000 0.000 0.325 66 H C 0.182 175.316 175.328 -0.323 0.000 1.158 66 H CA 1.298 56.984 56.048 -0.603 0.000 1.134 66 H CB -1.801 27.822 29.762 -0.232 0.000 1.553 66 H HN 0.719 nan 8.280 nan 0.000 0.419 67 T N -1.987 112.423 114.554 -0.241 0.000 2.899 67 T HA 0.545 4.895 4.350 0.000 0.000 0.284 67 T C 1.365 176.162 174.700 0.163 0.000 1.004 67 T CA -0.317 61.788 62.100 0.008 0.000 1.043 67 T CB 2.453 71.314 68.868 -0.012 0.000 1.013 67 T HN 0.401 nan 8.240 nan 0.000 0.518 68 G N 0.139 109.010 108.800 0.118 0.000 2.525 68 G HA2 0.187 4.147 3.960 0.000 0.000 0.276 68 G HA3 0.187 4.147 3.960 0.000 0.000 0.276 68 G C 0.886 175.826 174.900 0.066 0.000 1.388 68 G CA -0.587 44.578 45.100 0.109 0.000 1.050 68 G HN 0.824 nan 8.290 nan 0.000 0.520 69 R N -0.566 119.956 120.500 0.037 0.000 2.088 69 R HA -0.099 4.241 4.340 0.000 0.000 0.232 69 R C 2.338 178.635 176.300 -0.004 0.000 1.136 69 R CA 1.874 57.972 56.100 -0.002 0.000 0.926 69 R CB -0.464 29.841 30.300 0.007 0.000 0.837 69 R HN 0.549 nan 8.270 nan 0.000 0.429 70 E N 0.264 120.467 120.200 0.005 0.000 2.077 70 E HA -0.133 4.217 4.350 0.000 0.000 0.193 70 E C 1.886 178.484 176.600 -0.002 0.000 0.989 70 E CA 1.295 57.692 56.400 -0.004 0.000 0.800 70 E CB -0.373 29.328 29.700 0.001 0.000 0.746 70 E HN 0.470 nan 8.360 nan 0.000 0.452 71 A N 0.769 123.595 122.820 0.010 0.000 1.933 71 A HA -0.151 4.170 4.320 0.000 0.000 0.218 71 A C 2.449 180.037 177.584 0.007 0.000 1.175 71 A CA 2.033 54.075 52.037 0.008 0.000 0.628 71 A CB -0.831 18.177 19.000 0.013 0.000 0.814 71 A HN 0.241 nan 8.150 nan 0.000 0.444 72 T N 0.010 114.576 114.554 0.020 0.000 2.737 72 T HA -0.119 4.231 4.350 0.000 0.000 0.265 72 T C 1.867 176.567 174.700 0.000 0.000 1.038 72 T CA 1.460 63.576 62.100 0.027 0.000 1.144 72 T CB -0.391 68.518 68.868 0.068 0.000 0.866 72 T HN 0.348 nan 8.240 nan 0.000 0.434 73 L N 0.808 122.016 121.223 -0.026 0.000 2.042 73 L HA -0.040 4.300 4.340 0.000 0.000 0.210 73 L C 2.200 179.041 176.870 -0.048 0.000 1.076 73 L CA 1.548 56.350 54.840 -0.063 0.000 0.749 73 L CB -0.488 41.521 42.059 -0.083 0.000 0.893 73 L HN 0.229 nan 8.230 nan 0.000 0.432 74 L N -0.698 120.509 121.223 -0.027 0.000 2.079 74 L HA -0.228 4.112 4.340 0.000 0.000 0.210 74 L C 2.669 179.533 176.870 -0.010 0.000 1.081 74 L CA 1.069 55.899 54.840 -0.018 0.000 0.752 74 L CB -0.679 41.374 42.059 -0.010 0.000 0.896 74 L HN 0.215 nan 8.230 nan 0.000 0.433 75 K N 0.311 120.710 120.400 -0.001 0.000 2.002 75 K HA -0.105 4.215 4.320 0.000 0.000 0.209 75 K C 2.065 178.683 176.600 0.031 0.000 1.048 75 K CA 1.556 57.850 56.287 0.012 0.000 0.930 75 K CB -0.510 32.001 32.500 0.019 0.000 0.714 75 K HN 0.282 nan 8.250 nan 0.000 0.438 76 I N 1.135 121.733 120.570 0.046 0.000 2.208 76 I HA -0.278 3.892 4.170 0.000 0.000 0.245 76 I C 2.298 178.461 176.117 0.076 0.000 1.097 76 I CA 1.412 62.780 61.300 0.113 0.000 1.363 76 I CB -0.404 37.624 38.000 0.047 0.000 1.051 76 I HN 0.058 nan 8.210 nan 0.000 0.413 77 A N 0.551 123.366 122.820 -0.008 0.000 2.168 77 A HA -0.138 4.182 4.320 0.000 0.000 0.215 77 A C 1.926 179.507 177.584 -0.005 0.000 1.152 77 A CA 1.157 53.187 52.037 -0.012 0.000 0.716 77 A CB -0.585 18.397 19.000 -0.030 0.000 0.794 77 A HN 0.403 nan 8.150 nan 0.000 0.465 78 N N 0.037 118.725 118.700 -0.019 0.000 2.149 78 N HA -0.105 4.635 4.740 0.000 0.000 0.188 78 N C 1.418 176.871 175.510 -0.096 0.000 1.019 78 N CA 1.499 54.523 53.050 -0.043 0.000 0.857 78 N CB -0.215 38.249 38.487 -0.037 0.000 0.997 78 N HN 0.568 nan 8.380 nan 0.000 0.426 79 L N -2.279 118.833 121.223 -0.184 0.000 2.547 79 L HA 0.195 4.536 4.340 0.000 0.000 0.218 79 L C -0.271 176.346 176.870 -0.422 0.000 1.048 79 L CA 0.152 54.727 54.840 -0.442 0.000 0.859 79 L CB 0.165 41.696 42.059 -0.879 0.000 1.128 79 L HN -0.037 nan 8.230 nan 0.000 0.483 80 Y N -1.750 118.619 120.300 0.114 0.000 2.549 80 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 80 Y C -0.894 175.116 175.900 0.183 0.000 1.053 80 Y CA -1.246 56.971 58.100 0.194 0.000 1.105 80 Y CB 1.539 40.192 38.460 0.322 0.000 1.258 80 Y HN -0.092 nan 8.280 nan 0.000 0.478 81 W N 3.608 125.067 121.300 0.266 0.000 2.998 81 W HA 0.602 5.262 4.660 0.000 0.000 0.335 81 W C -2.135 174.550 176.519 0.277 0.000 1.110 81 W CA -1.186 56.208 57.345 0.082 0.000 1.230 81 W CB 1.334 30.801 29.460 0.011 0.000 1.405 81 W HN 0.639 nan 8.180 nan 0.000 0.493 82 W N 4.390 125.072 121.300 -1.029 0.000 2.988 82 W HA 0.791 5.451 4.660 0.000 0.000 0.355 82 W C -3.088 172.403 176.519 -1.712 0.000 1.233 82 W CA -2.533 54.107 57.345 -1.175 0.000 1.176 82 W CB 0.084 29.275 29.460 -0.449 0.000 1.477 82 W HN 0.136 nan 8.180 nan 0.000 0.582 83 P HA 0.162 nan 4.420 nan 0.000 0.276 83 P C -0.600 176.461 177.300 -0.398 0.000 1.230 83 P CA 0.264 62.954 63.100 -0.684 0.000 0.776 83 P CB 0.526 31.922 31.700 -0.505 0.000 0.888 84 N N 1.733 120.215 118.700 -0.363 0.000 2.727 84 N HA -0.186 4.554 4.740 0.000 0.000 0.251 84 N C 0.673 176.012 175.510 -0.285 0.000 1.040 84 N CA 0.662 53.570 53.050 -0.236 0.000 0.712 84 N CB -1.504 36.914 38.487 -0.115 0.000 0.912 84 N HN 0.536 nan 8.380 nan 0.000 0.545 85 M N -0.136 119.124 119.600 -0.567 0.000 2.108 85 M HA -0.153 4.327 4.480 0.000 0.000 0.261 85 M C 2.083 178.198 176.300 -0.308 0.000 1.066 85 M CA 1.777 56.656 55.300 -0.701 0.000 1.107 85 M CB -0.124 31.824 32.600 -1.087 0.000 1.356 85 M HN 0.228 nan 8.290 nan 0.000 0.406 86 R N 0.206 120.566 120.500 -0.234 0.000 2.120 86 R HA -0.110 4.231 4.340 0.000 0.000 0.234 86 R C 2.107 178.352 176.300 -0.091 0.000 1.123 86 R CA 1.151 57.168 56.100 -0.137 0.000 0.975 86 R CB -0.240 29.997 30.300 -0.104 0.000 0.866 86 R HN 0.405 nan 8.270 nan 0.000 0.446 87 K N 0.347 120.701 120.400 -0.077 0.000 2.063 87 K HA -0.150 4.170 4.320 0.000 0.000 0.208 87 K C 1.432 178.016 176.600 -0.028 0.000 1.048 87 K CA 1.466 57.727 56.287 -0.044 0.000 0.928 87 K CB -0.034 32.446 32.500 -0.033 0.000 0.713 87 K HN 0.190 nan 8.250 nan 0.000 0.442 88 D N 0.457 120.864 120.400 0.011 0.000 2.149 88 D HA -0.096 4.544 4.640 0.000 0.000 0.201 88 D C 2.047 178.342 176.300 -0.008 0.000 0.972 88 D CA 0.772 54.800 54.000 0.047 0.000 0.835 88 D CB -0.166 40.762 40.800 0.214 0.000 0.966 88 D HN -0.072 nan 8.370 nan 0.000 0.476 89 V N 1.024 120.916 119.914 -0.036 0.000 2.255 89 V HA -0.219 3.901 4.120 0.000 0.000 0.247 89 V C 2.710 178.707 176.094 -0.161 0.000 1.051 89 V CA 1.164 63.413 62.300 -0.085 0.000 1.018 89 V CB -0.520 31.249 31.823 -0.090 0.000 0.641 89 V HN 0.051 nan 8.190 nan 0.000 0.445 90 V N -0.310 119.513 119.914 -0.152 0.000 2.407 90 V HA -0.287 3.833 4.120 0.000 0.000 0.248 90 V C 2.420 178.393 176.094 -0.201 0.000 1.055 90 V CA 2.249 64.421 62.300 -0.214 0.000 1.049 90 V CB -0.692 31.078 31.823 -0.089 0.000 0.662 90 V HN 0.546 nan 8.190 nan 0.000 0.455 91 K N -0.157 120.173 120.400 -0.118 0.000 2.044 91 K HA -0.317 4.003 4.320 0.000 0.000 0.210 91 K C 2.306 178.829 176.600 -0.128 0.000 1.049 91 K CA 2.174 58.404 56.287 -0.093 0.000 0.927 91 K CB -0.124 32.340 32.500 -0.060 0.000 0.713 91 K HN 0.381 nan 8.250 nan 0.000 0.443 92 Q N 0.900 120.604 119.800 -0.159 0.000 2.119 92 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 92 Q C 1.920 177.734 176.000 -0.310 0.000 0.972 92 Q CA 1.419 57.102 55.803 -0.199 0.000 0.847 92 Q CB -0.162 28.463 28.738 -0.189 0.000 0.903 92 Q HN 0.400 nan 8.270 nan 0.000 0.433 93 L N -0.853 120.118 121.223 -0.421 0.000 2.083 93 L HA -0.080 4.260 4.340 0.000 0.000 0.209 93 L C 2.197 178.886 176.870 -0.302 0.000 1.083 93 L CA 1.181 55.701 54.840 -0.532 0.000 0.752 93 L CB -0.860 40.672 42.059 -0.879 0.000 0.899 93 L HN 0.387 nan 8.230 nan 0.000 0.433 94 G N -0.444 108.223 108.800 -0.221 0.000 2.598 94 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 94 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 94 G C 1.697 176.580 174.900 -0.028 0.000 1.131 94 G CA 0.105 45.202 45.100 -0.005 0.000 0.785 94 G HN 0.335 nan 8.290 nan 0.000 0.539 95 R N -1.272 119.185 120.500 -0.073 0.000 2.404 95 R HA 0.166 4.507 4.340 0.000 0.000 0.237 95 R C 0.182 176.461 176.300 -0.035 0.000 0.907 95 R CA -0.315 55.756 56.100 -0.048 0.000 1.063 95 R CB 0.302 30.570 30.300 -0.053 0.000 1.134 95 R HN 0.231 nan 8.270 nan 0.000 0.529 96 C N 2.527 121.796 119.300 -0.051 0.000 2.416 96 C HA 0.154 4.614 4.460 0.000 0.000 0.355 96 C C 1.686 176.705 174.990 0.049 0.000 1.211 96 C CA -0.591 58.438 59.018 0.018 0.000 1.699 96 C CB 0.178 27.937 27.740 0.031 0.000 2.310 96 C HN 0.447 nan 8.230 nan 0.000 0.539 97 Q N 2.568 122.393 119.800 0.042 0.000 2.084 97 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 97 Q C 2.060 178.074 176.000 0.023 0.000 0.978 97 Q CA 1.829 57.645 55.803 0.022 0.000 0.844 97 Q CB -0.103 28.642 28.738 0.011 0.000 0.898 97 Q HN 0.851 nan 8.270 nan 0.000 0.426 98 Q N -0.441 119.374 119.800 0.025 0.000 2.077 98 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 98 Q C 2.355 178.344 176.000 -0.019 0.000 0.989 98 Q CA 1.811 57.591 55.803 -0.038 0.000 0.853 98 Q CB -0.179 28.460 28.738 -0.164 0.000 0.907 98 Q HN 0.363 nan 8.270 nan 0.000 0.418 99 C N -0.057 119.283 119.300 0.067 0.000 2.453 99 C HA -0.087 4.373 4.460 0.000 0.000 0.277 99 C C 2.510 177.535 174.990 0.058 0.000 1.262 99 C CA 0.420 59.501 59.018 0.105 0.000 1.718 99 C CB -0.968 26.909 27.740 0.228 0.000 2.031 99 C HN 0.510 nan 8.230 nan 0.000 0.480 100 L N 1.421 122.667 121.223 0.039 0.000 2.043 100 L HA -0.180 4.160 4.340 0.000 0.000 0.212 100 L C 2.351 179.210 176.870 -0.018 0.000 1.075 100 L CA 1.951 56.784 54.840 -0.012 0.000 0.752 100 L CB -0.699 41.350 42.059 -0.016 0.000 0.891 100 L HN 0.513 nan 8.230 nan 0.000 0.432 101 I N -4.748 115.844 120.570 0.035 0.000 3.419 101 I HA -0.034 4.136 4.170 0.000 0.000 0.286 101 I C 1.730 177.955 176.117 0.180 0.000 1.268 101 I CA 0.744 62.108 61.300 0.107 0.000 1.414 101 I CB -0.174 37.864 38.000 0.064 0.000 1.074 101 I HN 0.029 nan 8.210 nan 0.000 0.457 102 T N 0.259 114.884 114.554 0.119 0.000 3.042 102 T HA 0.182 4.532 4.350 0.000 0.000 0.245 102 T C 0.788 175.588 174.700 0.167 0.000 1.029 102 T CA -0.112 62.063 62.100 0.124 0.000 1.120 102 T CB -0.145 68.743 68.868 0.033 0.000 0.917 102 T HN 0.229 nan 8.240 nan 0.000 0.467 103 N N 2.002 120.764 118.700 0.102 0.000 2.453 103 N HA 0.461 5.201 4.740 0.000 0.000 0.253 103 N C -0.191 175.374 175.510 0.092 0.000 1.252 103 N CA -0.072 53.022 53.050 0.074 0.000 0.917 103 N CB 0.465 38.968 38.487 0.026 0.000 1.117 103 N HN 0.374 nan 8.380 nan 0.000 0.442 104 A N 0.524 123.408 122.820 0.108 0.000 2.322 104 A HA 0.347 4.667 4.320 0.000 0.000 0.269 104 A C 0.588 178.152 177.584 -0.033 0.000 1.094 104 A CA -0.447 51.682 52.037 0.154 0.000 0.807 104 A CB 0.334 19.430 19.000 0.159 0.000 1.047 104 A HN 0.543 nan 8.150 nan 0.000 0.487 105 S N 0.052 115.704 115.700 -0.079 0.000 2.576 105 S HA 0.204 4.674 4.470 0.000 0.000 0.276 105 S C 0.731 175.298 174.600 -0.055 0.000 1.339 105 S CA -0.022 58.073 58.200 -0.174 0.000 1.039 105 S CB 0.034 63.105 63.200 -0.215 0.000 0.902 105 S HN 0.844 nan 8.310 nan 0.000 0.516 106 N N 1.982 120.634 118.700 -0.081 0.000 2.235 106 N HA 0.227 4.967 4.740 0.000 0.000 0.231 106 N C -1.213 174.291 175.510 -0.010 0.000 1.177 106 N CA -0.405 52.629 53.050 -0.027 0.000 0.874 106 N CB 0.070 38.541 38.487 -0.027 0.000 1.097 106 N HN 0.273 nan 8.380 nan 0.000 0.518 107 K N 0.536 120.926 120.400 -0.017 0.000 2.244 107 K HA 0.700 5.020 4.320 0.000 0.000 0.260 107 K C -0.540 176.183 176.600 0.205 0.000 0.951 107 K CA -0.585 55.743 56.287 0.068 0.000 0.826 107 K CB 2.136 34.636 32.500 -0.001 0.000 1.108 107 K HN 0.241 nan 8.250 nan 0.000 0.433 108 A N 1.925 124.873 122.820 0.213 0.000 2.371 108 A HA 0.319 4.639 4.320 0.000 0.000 0.257 108 A C -0.126 177.612 177.584 0.257 0.000 1.089 108 A CA -0.321 51.842 52.037 0.210 0.000 0.794 108 A CB 0.291 19.363 19.000 0.120 0.000 1.029 108 A HN 0.696 nan 8.150 nan 0.000 0.488 109 S N 0.522 116.321 115.700 0.164 0.000 2.563 109 S HA 0.327 4.797 4.470 0.000 0.000 0.284 109 S C 1.087 175.605 174.600 -0.136 0.000 1.331 109 S CA 0.239 58.390 58.200 -0.081 0.000 1.047 109 S CB 0.446 63.638 63.200 -0.013 0.000 0.859 109 S HN 1.148 nan 8.310 nan 0.000 0.514 110 G N 2.540 111.164 108.800 -0.292 0.000 2.664 110 G HA2 0.351 4.311 3.960 0.000 0.000 0.242 110 G HA3 0.351 4.311 3.960 0.000 0.000 0.242 110 G C -2.569 172.270 174.900 -0.102 0.000 1.225 110 G CA -1.027 43.965 45.100 -0.181 0.000 0.849 110 G HN 0.460 nan 8.290 nan 0.000 0.581 111 P HA 0.168 nan 4.420 nan 0.000 0.271 111 P C 0.652 177.934 177.300 -0.029 0.000 1.218 111 P CA -0.226 62.854 63.100 -0.033 0.000 0.780 111 P CB 0.740 32.425 31.700 -0.025 0.000 0.901 112 I N -0.166 120.397 120.570 -0.012 0.000 2.892 112 I HA 0.099 4.269 4.170 0.000 0.000 0.287 112 I C 0.072 176.186 176.117 -0.005 0.000 1.205 112 I CA -0.282 61.019 61.300 0.001 0.000 1.409 112 I CB -0.268 37.737 38.000 0.009 0.000 1.367 112 I HN 0.130 nan 8.210 nan 0.000 0.597 113 L N 4.813 126.041 121.223 0.008 0.000 2.418 113 L HA 0.399 4.739 4.340 0.000 0.000 0.265 113 L C 0.236 177.113 176.870 0.011 0.000 1.143 113 L CA -0.575 54.273 54.840 0.013 0.000 0.809 113 L CB 0.444 42.520 42.059 0.027 0.000 1.124 113 L HN 0.588 nan 8.230 nan 0.000 0.456 114 R N 2.171 122.681 120.500 0.017 0.000 2.335 114 R HA 0.368 4.708 4.340 0.000 0.000 0.302 114 R C -2.511 173.886 176.300 0.162 0.000 1.147 114 R CA -2.178 53.934 56.100 0.021 0.000 1.111 114 R CB 0.375 30.590 30.300 -0.141 0.000 1.122 114 R HN 0.272 nan 8.270 nan 0.000 0.557 115 P HA 0.005 nan 4.420 nan 0.000 0.269 115 P C -0.328 177.039 177.300 0.111 0.000 1.209 115 P CA -0.022 63.142 63.100 0.107 0.000 0.776 115 P CB 0.628 32.377 31.700 0.082 0.000 0.876 116 D N 1.767 122.139 120.400 -0.047 0.000 2.525 116 D HA -0.038 4.602 4.640 0.000 0.000 0.235 116 D C 0.793 177.046 176.300 -0.078 0.000 1.137 116 D CA 0.397 54.253 54.000 -0.240 0.000 0.868 116 D CB 0.381 41.059 40.800 -0.203 0.000 1.180 116 D HN 0.287 nan 8.370 nan 0.000 0.465 117 R N 2.557 123.006 120.500 -0.084 0.000 2.585 117 R HA 0.049 4.389 4.340 0.000 0.000 0.275 117 R C -2.161 174.142 176.300 0.004 0.000 1.018 117 R CA -0.914 55.192 56.100 0.009 0.000 1.072 117 R CB 0.101 30.410 30.300 0.014 0.000 0.953 117 R HN 0.134 nan 8.270 nan 0.000 0.419 118 P HA -0.065 nan 4.420 nan 0.000 0.266 118 P C -0.156 177.149 177.300 0.008 0.000 1.193 118 P CA 0.135 63.258 63.100 0.037 0.000 0.770 118 P CB 0.588 32.332 31.700 0.072 0.000 0.836 119 Q N 1.029 120.825 119.800 -0.006 0.000 2.084 119 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 119 Q C 0.086 176.077 176.000 -0.015 0.000 0.978 119 Q CA 1.531 57.324 55.803 -0.016 0.000 0.844 119 Q CB 0.025 28.752 28.738 -0.019 0.000 0.898 119 Q HN 0.492 nan 8.270 nan 0.000 0.426 120 K N -0.147 120.249 120.400 -0.006 0.000 2.435 120 K HA 0.409 4.729 4.320 0.000 0.000 0.251 120 K C -2.743 173.847 176.600 -0.016 0.000 0.954 120 K CA -2.296 53.986 56.287 -0.008 0.000 0.820 120 K CB 1.877 34.386 32.500 0.015 0.000 1.292 120 K HN -0.250 nan 8.250 nan 0.000 0.436 121 P HA 0.002 nan 4.420 nan 0.000 0.267 121 P C -0.576 176.671 177.300 -0.088 0.000 1.200 121 P CA 0.412 63.374 63.100 -0.230 0.000 0.772 121 P CB 0.046 31.519 31.700 -0.379 0.000 0.855 122 F N -0.919 119.119 119.950 0.147 0.000 2.748 122 F HA -0.285 4.242 4.527 0.000 0.000 0.370 122 F C 1.354 177.081 175.800 -0.121 0.000 0.620 122 F CA 0.781 58.777 58.000 -0.007 0.000 1.233 122 F CB -1.987 36.976 39.000 -0.062 0.000 1.708 122 F HN 0.286 nan 8.300 nan 0.000 0.298 123 D N 0.688 121.123 120.400 0.058 0.000 2.117 123 D HA -0.070 4.570 4.640 0.000 0.000 0.197 123 D C 1.056 177.332 176.300 -0.039 0.000 0.987 123 D CA 1.785 55.786 54.000 0.002 0.000 0.829 123 D CB 0.061 40.867 40.800 0.010 0.000 0.961 123 D HN 0.415 nan 8.370 nan 0.000 0.460 124 K N -0.289 120.112 120.400 0.001 0.000 2.588 124 K HA 0.168 4.488 4.320 0.000 0.000 0.250 124 K C -1.602 175.075 176.600 0.128 0.000 0.972 124 K CA -0.520 55.733 56.287 -0.056 0.000 0.821 124 K CB 1.048 33.463 32.500 -0.141 0.000 1.249 124 K HN -0.315 nan 8.250 nan 0.000 0.442 125 F N 3.734 123.599 119.950 -0.141 0.000 2.404 125 F HA 0.454 4.981 4.527 -0.000 0.000 0.339 125 F C -0.105 175.537 175.800 -0.264 0.000 1.105 125 F CA -0.960 57.008 58.000 -0.053 0.000 1.087 125 F CB 0.644 39.663 39.000 0.031 0.000 1.143 125 F HN 0.325 nan 8.300 nan 0.000 0.491 126 F N 4.345 124.412 119.950 0.195 0.000 2.415 126 F HA 0.550 5.077 4.527 0.000 0.000 0.348 126 F C 0.370 176.189 175.800 0.032 0.000 1.119 126 F CA -0.853 57.203 58.000 0.092 0.000 1.069 126 F CB 1.145 40.161 39.000 0.027 0.000 1.124 126 F HN 0.261 nan 8.300 nan 0.000 0.472 127 I N -0.266 120.352 120.570 0.080 0.000 2.646 127 I HA 0.882 5.052 4.170 0.000 0.000 0.299 127 I C -1.521 174.503 176.117 -0.155 0.000 1.036 127 I CA -0.585 60.667 61.300 -0.081 0.000 1.074 127 I CB 2.370 40.246 38.000 -0.206 0.000 1.258 127 I HN 0.456 nan 8.210 nan 0.000 0.430 128 D N 2.254 122.632 120.400 -0.037 0.000 2.694 128 D HA 0.435 5.075 4.640 0.000 0.000 0.260 128 D C -2.034 174.314 176.300 0.081 0.000 1.250 128 D CA -0.314 53.789 54.000 0.172 0.000 0.763 128 D CB 1.682 42.659 40.800 0.295 0.000 1.311 128 D HN 0.548 nan 8.370 nan 0.000 0.420 129 Y N 0.511 121.009 120.300 0.330 0.000 2.360 129 Y HA 0.593 5.144 4.550 0.000 0.000 0.337 129 Y C 0.090 176.049 175.900 0.098 0.000 1.039 129 Y CA -0.672 57.548 58.100 0.199 0.000 1.109 129 Y CB 1.474 40.025 38.460 0.153 0.000 1.201 129 Y HN 0.194 nan 8.280 nan 0.000 0.458 130 I N 2.664 123.288 120.570 0.091 0.000 2.437 130 I HA 0.740 4.910 4.170 0.000 0.000 0.298 130 I C 0.437 176.605 176.117 0.085 0.000 0.984 130 I CA -0.145 61.083 61.300 -0.120 0.000 1.214 130 I CB 1.416 39.179 38.000 -0.396 0.000 1.365 130 I HN 0.813 nan 8.210 nan 0.000 0.469 131 G N 6.033 114.838 108.800 0.008 0.000 2.353 131 G HA2 0.056 4.016 3.960 0.000 0.000 0.424 131 G HA3 0.056 4.016 3.960 0.000 0.000 0.424 131 G C -3.164 171.679 174.900 -0.096 0.000 1.320 131 G CA -1.033 43.937 45.100 -0.216 0.000 0.995 131 G HN 0.445 nan 8.290 nan 0.000 0.580 132 P HA 0.562 nan 4.420 nan 0.000 0.275 132 P C -0.178 176.900 177.300 -0.370 0.000 1.228 132 P CA -0.185 62.488 63.100 -0.711 0.000 0.786 132 P CB 1.077 32.524 31.700 -0.422 0.000 0.927 133 L N 3.218 124.227 121.223 -0.356 0.000 2.331 133 L HA 0.499 4.839 4.340 0.000 0.000 0.268 133 L C -2.107 174.777 176.870 0.024 0.000 1.015 133 L CA -2.711 51.998 54.840 -0.217 0.000 0.807 133 L CB 0.919 42.668 42.059 -0.517 0.000 1.293 133 L HN 0.193 nan 8.230 nan 0.000 0.451 134 P HA 0.056 nan 4.420 nan 0.000 0.265 134 P C -2.504 175.002 177.300 0.343 0.000 1.187 134 P CA -0.652 62.568 63.100 0.200 0.000 0.766 134 P CB -0.298 31.528 31.700 0.210 0.000 0.820 135 P HA 0.055 nan 4.420 nan 0.000 0.265 135 P C -0.369 176.965 177.300 0.057 0.000 1.193 135 P CA 0.521 63.705 63.100 0.139 0.000 0.765 135 P CB 0.471 32.202 31.700 0.050 0.000 0.823 136 S N 2.730 118.380 115.700 -0.084 0.000 2.779 136 S HA 0.137 4.608 4.470 0.000 0.000 0.293 136 S C -0.239 174.186 174.600 -0.293 0.000 1.150 136 S CA -0.426 57.565 58.200 -0.347 0.000 1.057 136 S CB 0.069 62.668 63.200 -1.001 0.000 1.021 136 S HN 0.484 nan 8.310 nan 0.000 0.485 137 Q N 2.580 122.236 119.800 -0.240 0.000 2.437 137 Q HA -0.258 4.082 4.340 0.000 0.000 0.274 137 Q C 0.977 176.858 176.000 -0.198 0.000 1.165 137 Q CA 1.259 56.917 55.803 -0.242 0.000 0.925 137 Q CB -2.283 26.174 28.738 -0.468 0.000 1.327 137 Q HN 1.757 nan 8.270 nan 0.000 0.505 138 G N -1.639 107.060 108.800 -0.168 0.000 2.176 138 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 138 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 138 G C -0.151 174.593 174.900 -0.260 0.000 0.979 138 G CA 0.395 45.361 45.100 -0.224 0.000 0.641 138 G HN 0.391 nan 8.290 nan 0.000 0.530 139 Y N -0.783 119.482 120.300 -0.058 0.000 2.320 139 Y HA 0.685 5.236 4.550 0.001 0.000 0.324 139 Y C 1.448 177.531 175.900 0.305 0.000 1.190 139 Y CA -0.407 57.768 58.100 0.124 0.000 1.215 139 Y CB 1.358 39.904 38.460 0.143 0.000 1.221 139 Y HN -0.018 nan 8.280 nan 0.000 0.486 140 L N 1.121 122.668 121.223 0.539 0.000 3.076 140 L HA 0.277 4.618 4.340 0.000 0.000 0.271 140 L C -1.028 175.821 176.870 -0.035 0.000 1.152 140 L CA -0.041 54.962 54.840 0.271 0.000 0.996 140 L CB 0.554 42.634 42.059 0.036 0.000 1.453 140 L HN 0.549 nan 8.230 nan 0.000 0.571 141 Y N -1.036 119.491 120.300 0.377 0.000 2.576 141 Y HA 0.623 5.173 4.550 -0.000 0.000 0.346 141 Y C -0.389 175.700 175.900 0.316 0.000 1.018 141 Y CA -1.134 57.110 58.100 0.239 0.000 1.050 141 Y CB 2.170 40.738 38.460 0.181 0.000 1.280 141 Y HN -0.480 nan 8.280 nan 0.000 0.474 142 V N 3.098 123.228 119.914 0.360 0.000 2.483 142 V HA 0.296 4.416 4.120 0.000 0.000 0.297 142 V C -0.915 175.307 176.094 0.213 0.000 1.027 142 V CA -0.752 61.694 62.300 0.242 0.000 0.855 142 V CB 1.674 33.488 31.823 -0.015 0.000 0.995 142 V HN 0.531 nan 8.190 nan 0.000 0.424 143 L N 6.880 128.195 121.223 0.154 0.000 2.319 143 L HA 0.558 4.898 4.340 0.000 0.000 0.280 143 L C -0.343 176.529 176.870 0.005 0.000 1.099 143 L CA 0.549 55.268 54.840 -0.203 0.000 0.828 143 L CB 1.263 43.232 42.059 -0.151 0.000 1.150 143 L HN 0.461 nan 8.230 nan 0.000 0.442 144 V N 6.112 125.995 119.914 -0.052 0.000 2.409 144 V HA 0.487 4.608 4.120 0.000 0.000 0.291 144 V C -0.498 175.636 176.094 0.066 0.000 1.020 144 V CA -0.661 61.655 62.300 0.026 0.000 0.848 144 V CB 1.747 33.579 31.823 0.014 0.000 0.990 144 V HN 0.515 nan 8.190 nan 0.000 0.430 145 V N 5.720 125.713 119.914 0.131 0.000 2.407 145 V HA 0.499 4.619 4.120 0.000 0.000 0.291 145 V C -0.318 175.851 176.094 0.125 0.000 1.018 145 V CA -0.587 61.780 62.300 0.112 0.000 0.842 145 V CB 1.921 33.803 31.823 0.099 0.000 0.996 145 V HN 0.595 nan 8.190 nan 0.000 0.426 146 V N 3.482 123.452 119.914 0.093 0.000 2.409 146 V HA 0.324 4.444 4.120 0.000 0.000 0.291 146 V C -0.156 176.028 176.094 0.149 0.000 1.020 146 V CA -0.650 61.713 62.300 0.105 0.000 0.848 146 V CB 1.846 33.733 31.823 0.108 0.000 0.990 146 V HN 0.977 nan 8.190 nan 0.000 0.430 147 D N 3.912 124.392 120.400 0.133 0.000 2.417 147 D HA 0.266 4.906 4.640 0.000 0.000 0.250 147 D C 1.338 177.775 176.300 0.228 0.000 1.166 147 D CA 0.825 54.963 54.000 0.230 0.000 0.881 147 D CB 1.781 42.675 40.800 0.156 0.000 1.164 147 D HN 0.571 nan 8.370 nan 0.000 0.467 148 G N 3.721 112.713 108.800 0.320 0.000 2.408 148 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 148 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 148 G C 1.326 176.320 174.900 0.157 0.000 1.150 148 G CA 0.285 45.583 45.100 0.329 0.000 0.776 148 G HN 0.532 nan 8.290 nan 0.000 0.542 149 M N 1.811 121.469 119.600 0.095 0.000 2.067 149 M HA -0.087 4.393 4.480 0.000 0.000 0.260 149 M C 2.643 178.946 176.300 0.004 0.000 1.069 149 M CA 2.396 57.714 55.300 0.029 0.000 1.117 149 M CB -0.888 31.704 32.600 -0.013 0.000 1.334 149 M HN 0.383 nan 8.290 nan 0.000 0.407 150 T N -3.607 110.936 114.554 -0.020 0.000 3.051 150 T HA 0.279 4.629 4.350 0.000 0.000 0.255 150 T C 1.468 176.165 174.700 -0.004 0.000 1.085 150 T CA 0.985 63.061 62.100 -0.039 0.000 1.109 150 T CB -0.151 68.653 68.868 -0.106 0.000 0.921 150 T HN 0.637 nan 8.240 nan 0.000 0.488 151 G N 1.066 109.873 108.800 0.010 0.000 2.162 151 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 151 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 151 G C -0.066 174.794 174.900 -0.067 0.000 0.976 151 G CA 0.075 45.166 45.100 -0.015 0.000 0.655 151 G HN 0.663 nan 8.290 nan 0.000 0.533 152 F N 2.136 121.940 119.950 -0.243 0.000 2.572 152 F HA 0.499 5.026 4.527 -0.000 0.000 0.370 152 F C 0.648 176.135 175.800 -0.522 0.000 1.103 152 F CA 1.222 58.959 58.000 -0.437 0.000 1.286 152 F CB 0.935 39.572 39.000 -0.605 0.000 1.105 152 F HN 0.015 nan 8.300 nan 0.000 0.583 153 T N 5.990 120.028 114.554 -0.859 0.000 2.928 153 T HA 0.232 4.582 4.350 0.000 0.000 0.296 153 T C -1.170 173.197 174.700 -0.555 0.000 1.000 153 T CA -0.500 61.318 62.100 -0.470 0.000 0.989 153 T CB 0.737 69.415 68.868 -0.315 0.000 1.005 153 T HN 0.457 nan 8.240 nan 0.000 0.442 154 W N 3.654 124.864 121.300 -0.150 0.000 2.551 154 W HA 0.631 5.291 4.660 0.000 0.000 0.330 154 W C -0.828 175.532 176.519 -0.264 0.000 1.063 154 W CA -0.934 56.303 57.345 -0.181 0.000 1.222 154 W CB 1.301 30.754 29.460 -0.011 0.000 1.349 154 W HN 0.328 nan 8.180 nan 0.000 0.536 155 L N 3.190 124.262 121.223 -0.253 0.000 2.341 155 L HA 0.486 4.826 4.340 0.000 0.000 0.278 155 L C -1.365 175.205 176.870 -0.500 0.000 1.005 155 L CA -1.067 53.629 54.840 -0.240 0.000 0.818 155 L CB 1.378 43.337 42.059 -0.167 0.000 1.259 155 L HN 0.273 nan 8.230 nan 0.000 0.418 156 Y N 2.817 123.166 120.300 0.082 0.000 2.346 156 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 156 Y C -2.289 173.702 175.900 0.151 0.000 0.985 156 Y CA -2.515 55.642 58.100 0.094 0.000 1.112 156 Y CB 1.882 40.405 38.460 0.105 0.000 1.170 156 Y HN 0.359 nan 8.280 nan 0.000 0.447 157 P HA 0.161 nan 4.420 nan 0.000 0.276 157 P C -0.319 177.246 177.300 0.443 0.000 1.230 157 P CA -0.003 63.288 63.100 0.319 0.000 0.776 157 P CB 1.546 33.231 31.700 -0.024 0.000 0.888 158 T N -0.904 114.050 114.554 0.666 0.000 2.865 158 T HA 0.415 4.765 4.350 0.000 0.000 0.294 158 T C 0.694 175.785 174.700 0.653 0.000 1.119 158 T CA -0.796 61.699 62.100 0.659 0.000 1.007 158 T CB 1.879 71.022 68.868 0.459 0.000 1.225 158 T HN 0.186 nan 8.240 nan 0.000 0.515 159 K N -0.038 120.571 120.400 0.348 0.000 2.356 159 K HA 0.553 4.873 4.320 0.000 0.000 0.195 159 K C 0.619 177.335 176.600 0.193 0.000 1.037 159 K CA 0.343 56.734 56.287 0.174 0.000 1.014 159 K CB 0.481 32.947 32.500 -0.058 0.000 0.815 159 K HN 0.775 nan 8.250 nan 0.000 0.507 160 A N 1.338 124.173 122.820 0.024 0.000 2.594 160 A HA 0.385 4.705 4.320 0.000 0.000 0.295 160 A C -2.761 174.368 177.584 -0.759 0.000 1.071 160 A CA -1.260 50.574 52.037 -0.338 0.000 0.685 160 A CB 1.181 20.041 19.000 -0.233 0.000 1.285 160 A HN -0.155 nan 8.150 nan 0.000 0.405 161 P HA 0.168 nan 4.420 nan 0.000 0.220 161 P C -0.111 176.587 177.300 -1.003 0.000 1.806 161 P CA 0.269 62.353 63.100 -1.694 0.000 0.976 161 P CB -0.282 30.512 31.700 -1.510 0.000 1.952 162 S N -0.862 114.461 115.700 -0.628 0.000 2.681 162 S HA 0.375 4.845 4.470 0.000 0.000 0.299 162 S C 1.318 175.756 174.600 -0.269 0.000 1.113 162 S CA -0.332 57.644 58.200 -0.373 0.000 1.013 162 S CB 0.709 63.764 63.200 -0.242 0.000 1.076 162 S HN 0.034 nan 8.310 nan 0.000 0.534 163 T N 2.202 116.619 114.554 -0.229 0.000 2.684 163 T HA -0.152 4.198 4.350 0.000 0.000 0.267 163 T C 2.247 176.893 174.700 -0.089 0.000 1.036 163 T CA 2.181 64.182 62.100 -0.165 0.000 1.148 163 T CB -0.902 67.926 68.868 -0.066 0.000 0.863 163 T HN 0.899 nan 8.240 nan 0.000 0.436 164 S N 2.220 117.881 115.700 -0.065 0.000 2.370 164 S HA -0.071 4.399 4.470 0.000 0.000 0.226 164 S C 2.426 177.007 174.600 -0.032 0.000 1.033 164 S CA 1.103 59.282 58.200 -0.034 0.000 1.011 164 S CB -0.745 62.443 63.200 -0.020 0.000 0.852 164 S HN 0.525 nan 8.310 nan 0.000 0.457 165 A N 1.612 124.418 122.820 -0.024 0.000 1.969 165 A HA 0.017 4.337 4.320 0.000 0.000 0.218 165 A C 2.397 179.999 177.584 0.028 0.000 1.169 165 A CA 1.878 53.935 52.037 0.034 0.000 0.635 165 A CB -1.507 17.540 19.000 0.078 0.000 0.810 165 A HN 0.582 nan 8.150 nan 0.000 0.445 166 T N -0.384 114.173 114.554 0.005 0.000 2.737 166 T HA -0.111 4.239 4.350 0.000 0.000 0.265 166 T C 1.887 176.468 174.700 -0.197 0.000 1.038 166 T CA 1.542 63.614 62.100 -0.047 0.000 1.144 166 T CB -0.430 68.368 68.868 -0.117 0.000 0.866 166 T HN 0.140 nan 8.240 nan 0.000 0.434 167 V N 1.623 121.396 119.914 -0.235 0.000 2.295 167 V HA -0.201 3.919 4.120 0.000 0.000 0.246 167 V C 2.537 178.490 176.094 -0.236 0.000 1.049 167 V CA 1.609 63.648 62.300 -0.434 0.000 1.024 167 V CB -0.481 31.167 31.823 -0.292 0.000 0.648 167 V HN 0.470 nan 8.190 nan 0.000 0.447 168 K N 0.013 120.347 120.400 -0.109 0.000 2.032 168 K HA -0.170 4.150 4.320 0.000 0.000 0.209 168 K C 2.380 178.912 176.600 -0.114 0.000 1.048 168 K CA 1.905 58.163 56.287 -0.049 0.000 0.927 168 K CB -0.397 32.105 32.500 0.003 0.000 0.712 168 K HN 0.429 nan 8.250 nan 0.000 0.441 169 S N 1.549 117.116 115.700 -0.221 0.000 2.368 169 S HA -0.075 4.395 4.470 0.000 0.000 0.225 169 S C 1.998 176.274 174.600 -0.539 0.000 1.030 169 S CA 1.035 58.901 58.200 -0.558 0.000 0.999 169 S CB -0.195 62.571 63.200 -0.723 0.000 0.844 169 S HN 0.196 nan 8.310 nan 0.000 0.459 170 L N 1.545 122.581 121.223 -0.312 0.000 2.217 170 L HA -0.032 4.308 4.340 0.000 0.000 0.211 170 L C 2.078 179.028 176.870 0.133 0.000 1.107 170 L CA 0.576 55.348 54.840 -0.113 0.000 0.783 170 L CB -0.598 41.351 42.059 -0.183 0.000 0.919 170 L HN 0.236 nan 8.230 nan 0.000 0.442 171 N N -0.080 118.705 118.700 0.142 0.000 2.166 171 N HA -0.147 4.594 4.740 0.000 0.000 0.186 171 N C 1.883 177.451 175.510 0.096 0.000 1.019 171 N CA 1.148 54.323 53.050 0.210 0.000 0.856 171 N CB -0.344 38.261 38.487 0.197 0.000 0.993 171 N HN 0.102 nan 8.380 nan 0.000 0.426 172 V N 1.321 121.250 119.914 0.025 0.000 2.270 172 V HA -0.168 3.952 4.120 0.000 0.000 0.245 172 V C 2.357 178.486 176.094 0.058 0.000 1.043 172 V CA 1.088 63.417 62.300 0.049 0.000 1.014 172 V CB -0.592 31.273 31.823 0.069 0.000 0.645 172 V HN 0.208 nan 8.190 nan 0.000 0.447 173 L N 1.327 122.551 121.223 0.001 0.000 2.017 173 L HA -0.153 4.187 4.340 0.000 0.000 0.208 173 L C 2.574 179.425 176.870 -0.032 0.000 1.073 173 L CA 2.896 57.706 54.840 -0.050 0.000 0.745 173 L CB -1.396 40.565 42.059 -0.165 0.000 0.894 173 L HN 0.611 nan 8.230 nan 0.000 0.432 174 T N -4.277 110.301 114.554 0.040 0.000 3.163 174 T HA -0.019 4.331 4.350 0.000 0.000 0.260 174 T C 1.851 176.535 174.700 -0.028 0.000 1.156 174 T CA 0.886 62.994 62.100 0.014 0.000 1.072 174 T CB -0.604 68.298 68.868 0.057 0.000 0.937 174 T HN 0.295 nan 8.240 nan 0.000 0.528 175 S N 1.226 116.930 115.700 0.006 0.000 2.400 175 S HA -0.004 4.466 4.470 0.000 0.000 0.232 175 S C 1.788 176.377 174.600 -0.017 0.000 1.025 175 S CA 0.799 59.002 58.200 0.004 0.000 0.993 175 S CB -0.280 62.944 63.200 0.041 0.000 0.808 175 S HN 0.460 nan 8.310 nan 0.000 0.478 176 I N 0.589 121.149 120.570 -0.017 0.000 2.277 176 I HA 0.219 4.389 4.170 0.000 0.000 0.243 176 I C 1.038 177.043 176.117 -0.187 0.000 1.094 176 I CA 0.599 61.886 61.300 -0.022 0.000 1.393 176 I CB -1.358 36.701 38.000 0.097 0.000 1.078 176 I HN 0.205 nan 8.210 nan 0.000 0.417 177 A N 0.223 122.863 122.820 -0.301 0.000 2.597 177 A HA 0.585 4.905 4.320 0.000 0.000 0.292 177 A C -1.190 176.147 177.584 -0.411 0.000 1.057 177 A CA -0.530 51.188 52.037 -0.532 0.000 0.674 177 A CB 1.047 19.286 19.000 -1.268 0.000 1.278 177 A HN -0.038 nan 8.150 nan 0.000 0.416 178 I N 2.544 122.890 120.570 -0.374 0.000 2.336 178 I HA 0.415 4.585 4.170 0.000 0.000 0.292 178 I C -2.044 173.874 176.117 -0.332 0.000 0.991 178 I CA -1.749 59.370 61.300 -0.303 0.000 1.227 178 I CB 1.126 38.973 38.000 -0.254 0.000 1.366 178 I HN 0.486 nan 8.210 nan 0.000 0.466 179 P HA 0.321 nan 4.420 nan 0.000 0.279 179 P C 0.183 177.313 177.300 -0.284 0.000 1.252 179 P CA -0.546 62.270 63.100 -0.472 0.000 0.811 179 P CB 1.625 32.703 31.700 -1.037 0.000 1.035 180 K N -0.003 120.284 120.400 -0.188 0.000 2.057 180 K HA 0.057 4.377 4.320 0.000 0.000 0.206 180 K C 0.379 176.914 176.600 -0.108 0.000 1.050 180 K CA 1.113 57.326 56.287 -0.124 0.000 0.935 180 K CB -0.029 32.425 32.500 -0.077 0.000 0.715 180 K HN 0.258 nan 8.250 nan 0.000 0.439 181 V N 1.415 121.248 119.914 -0.134 0.000 2.760 181 V HA 0.331 4.451 4.120 0.000 0.000 0.309 181 V C -0.825 175.167 176.094 -0.171 0.000 1.077 181 V CA -0.775 61.460 62.300 -0.109 0.000 0.910 181 V CB 2.149 33.942 31.823 -0.049 0.000 1.008 181 V HN 0.069 nan 8.190 nan 0.000 0.424 182 I N 3.402 123.867 120.570 -0.176 0.000 2.355 182 I HA 0.403 4.573 4.170 0.000 0.000 0.288 182 I C -0.490 175.472 176.117 -0.259 0.000 0.999 182 I CA -0.429 60.788 61.300 -0.138 0.000 1.163 182 I CB 1.260 39.254 38.000 -0.010 0.000 1.316 182 I HN 0.722 nan 8.210 nan 0.000 0.454 183 H N 5.709 124.546 119.070 -0.388 0.000 2.517 183 H HA 0.567 5.123 4.556 0.000 0.000 0.317 183 H C -0.353 174.817 175.328 -0.263 0.000 1.080 183 H CA -0.219 55.598 56.048 -0.386 0.000 1.301 183 H CB 0.991 30.446 29.762 -0.512 0.000 1.425 183 H HN 0.655 nan 8.280 nan 0.000 0.471 184 S N 2.703 118.155 115.700 -0.413 0.000 2.697 184 S HA 0.344 4.814 4.470 0.000 0.000 0.289 184 S C -0.721 173.870 174.600 -0.016 0.000 1.149 184 S CA -0.939 57.119 58.200 -0.238 0.000 0.850 184 S CB 1.688 64.485 63.200 -0.672 0.000 1.151 184 S HN 0.752 nan 8.310 nan 0.000 0.491 185 D N -0.064 120.435 120.400 0.166 0.000 2.425 185 D HA 0.212 4.853 4.640 0.000 0.000 0.274 185 D C 0.220 176.737 176.300 0.361 0.000 1.242 185 D CA -0.443 53.711 54.000 0.256 0.000 1.060 185 D CB -0.040 40.895 40.800 0.225 0.000 1.112 185 D HN 0.638 nan 8.370 nan 0.000 0.561 186 Q N -0.861 119.062 119.800 0.205 0.000 2.217 186 Q HA 0.275 4.615 4.340 0.000 0.000 0.226 186 Q C 0.452 176.496 176.000 0.073 0.000 0.875 186 Q CA -0.441 55.431 55.803 0.115 0.000 0.974 186 Q CB 0.622 29.327 28.738 -0.055 0.000 1.079 186 Q HN 0.546 nan 8.270 nan 0.000 0.463 187 G N 0.082 108.984 108.800 0.170 0.000 2.559 187 G HA2 0.132 4.092 3.960 0.000 0.000 0.235 187 G HA3 0.132 4.092 3.960 0.000 0.000 0.235 187 G C 0.928 175.755 174.900 -0.121 0.000 1.266 187 G CA 0.245 45.351 45.100 0.010 0.000 0.847 187 G HN 0.340 nan 8.290 nan 0.000 0.583 188 A N 1.910 124.616 122.820 -0.190 0.000 1.940 188 A HA 0.091 4.411 4.320 0.000 0.000 0.219 188 A C 2.794 180.210 177.584 -0.281 0.000 1.176 188 A CA 2.447 54.371 52.037 -0.189 0.000 0.631 188 A CB -0.739 18.162 19.000 -0.165 0.000 0.814 188 A HN 1.456 nan 8.150 nan 0.000 0.446 189 A N -1.054 121.447 122.820 -0.531 0.000 1.948 189 A HA -0.048 4.272 4.320 0.000 0.000 0.220 189 A C 1.740 178.955 177.584 -0.614 0.000 1.177 189 A CA 1.799 53.433 52.037 -0.672 0.000 0.636 189 A CB -0.665 17.759 19.000 -0.961 0.000 0.815 189 A HN 0.536 nan 8.150 nan 0.000 0.449 190 F N -0.482 119.367 119.950 -0.170 0.000 2.714 190 F HA 0.098 4.625 4.527 0.000 0.000 0.294 190 F C 2.363 178.346 175.800 0.305 0.000 1.120 190 F CA 1.104 59.026 58.000 -0.131 0.000 1.398 190 F CB -0.665 38.358 39.000 0.037 0.000 1.120 190 F HN 0.265 nan 8.300 nan 0.000 0.589 191 T N -2.721 111.983 114.554 0.250 0.000 3.069 191 T HA 0.137 4.487 4.350 0.000 0.000 0.252 191 T C 0.856 175.608 174.700 0.087 0.000 1.053 191 T CA 0.131 62.285 62.100 0.090 0.000 0.964 191 T CB -0.750 68.032 68.868 -0.144 0.000 1.005 191 T HN 0.101 nan 8.240 nan 0.000 0.532 192 S N 1.735 117.510 115.700 0.125 0.000 2.584 192 S HA 0.241 4.711 4.470 0.000 0.000 0.270 192 S C 1.633 176.329 174.600 0.160 0.000 1.346 192 S CA -0.082 58.179 58.200 0.101 0.000 1.018 192 S CB 1.245 64.488 63.200 0.072 0.000 0.899 192 S HN 0.476 nan 8.310 nan 0.000 0.542 193 S N 1.460 117.223 115.700 0.105 0.000 2.402 193 S HA -0.126 4.344 4.470 0.000 0.000 0.229 193 S C 1.680 176.362 174.600 0.137 0.000 1.021 193 S CA 1.267 59.531 58.200 0.107 0.000 0.974 193 S CB -1.498 61.741 63.200 0.066 0.000 0.800 193 S HN 0.801 nan 8.310 nan 0.000 0.484 194 T N 1.609 116.249 114.554 0.143 0.000 2.720 194 T HA -0.016 4.334 4.350 0.000 0.000 0.268 194 T C 1.247 176.107 174.700 0.266 0.000 1.037 194 T CA 1.483 63.683 62.100 0.167 0.000 1.144 194 T CB -0.522 68.425 68.868 0.132 0.000 0.864 194 T HN 0.462 nan 8.240 nan 0.000 0.444 195 F N 1.900 121.929 119.950 0.132 0.000 2.206 195 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 195 F C 2.428 178.389 175.800 0.267 0.000 1.090 195 F CA 0.474 58.589 58.000 0.191 0.000 1.323 195 F CB -0.750 38.353 39.000 0.172 0.000 1.028 195 F HN 0.130 nan 8.300 nan 0.000 0.492 196 A N 0.020 122.979 122.820 0.231 0.000 1.940 196 A HA -0.229 4.091 4.320 0.000 0.000 0.219 196 A C 2.148 179.762 177.584 0.050 0.000 1.176 196 A CA 2.047 54.154 52.037 0.117 0.000 0.631 196 A CB -0.835 18.254 19.000 0.149 0.000 0.814 196 A HN 0.535 nan 8.150 nan 0.000 0.446 197 E N -1.794 118.458 120.200 0.087 0.000 2.047 197 E HA -0.224 4.126 4.350 0.000 0.000 0.191 197 E C 1.772 178.393 176.600 0.035 0.000 0.987 197 E CA 1.189 57.623 56.400 0.056 0.000 0.799 197 E CB -0.291 29.456 29.700 0.080 0.000 0.752 197 E HN 0.842 nan 8.360 nan 0.000 0.449 198 W N 1.712 122.952 121.300 -0.101 0.000 2.318 198 W HA -0.308 4.352 4.660 -0.000 0.000 0.313 198 W C 2.369 178.759 176.519 -0.215 0.000 1.221 198 W CA 2.553 59.815 57.345 -0.139 0.000 1.266 198 W CB -0.339 29.043 29.460 -0.130 0.000 1.150 198 W HN 0.046 nan 8.180 nan 0.000 0.496 199 A N 0.140 122.867 122.820 -0.155 0.000 1.898 199 A HA -0.205 4.115 4.320 0.000 0.000 0.216 199 A C 2.079 179.474 177.584 -0.315 0.000 1.181 199 A CA 1.901 53.731 52.037 -0.345 0.000 0.620 199 A CB -0.953 17.904 19.000 -0.239 0.000 0.819 199 A HN 0.380 nan 8.150 nan 0.000 0.442 200 K N -0.218 120.069 120.400 -0.189 0.000 2.057 200 K HA -0.182 4.138 4.320 0.000 0.000 0.207 200 K C 1.883 178.376 176.600 -0.179 0.000 1.049 200 K CA 1.635 57.839 56.287 -0.139 0.000 0.931 200 K CB -0.189 32.269 32.500 -0.069 0.000 0.714 200 K HN 0.614 nan 8.250 nan 0.000 0.440 201 E N -0.099 119.971 120.200 -0.217 0.000 2.171 201 E HA -0.199 4.151 4.350 0.000 0.000 0.197 201 E C 1.719 178.148 176.600 -0.285 0.000 0.997 201 E CA 1.294 57.557 56.400 -0.229 0.000 0.810 201 E CB 0.068 29.620 29.700 -0.247 0.000 0.738 201 E HN 0.211 nan 8.360 nan 0.000 0.467 202 R N -1.133 119.123 120.500 -0.407 0.000 2.334 202 R HA 0.127 4.467 4.340 0.000 0.000 0.216 202 R C 0.872 176.991 176.300 -0.302 0.000 0.905 202 R CA 0.464 56.314 56.100 -0.415 0.000 1.064 202 R CB 0.895 30.798 30.300 -0.661 0.000 1.046 202 R HN 0.207 nan 8.270 nan 0.000 0.508 203 G N 1.535 110.192 108.800 -0.238 0.000 2.160 203 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 203 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 203 G C 0.076 174.877 174.900 -0.164 0.000 1.008 203 G CA -0.065 44.933 45.100 -0.170 0.000 0.724 203 G HN 0.256 nan 8.290 nan 0.000 0.514 204 I N 0.799 121.243 120.570 -0.209 0.000 2.325 204 I HA 0.275 4.445 4.170 0.000 0.000 0.291 204 I C 0.733 176.792 176.117 -0.096 0.000 1.019 204 I CA -1.066 60.128 61.300 -0.177 0.000 1.302 204 I CB 0.915 38.772 38.000 -0.239 0.000 1.401 204 I HN 0.229 nan 8.210 nan 0.000 0.485 205 H N 7.211 126.194 119.070 -0.145 0.000 2.819 205 H HA 0.367 4.923 4.556 0.000 0.000 0.303 205 H C -0.852 174.390 175.328 -0.144 0.000 1.058 205 H CA -0.093 55.884 56.048 -0.119 0.000 1.471 205 H CB 0.590 30.293 29.762 -0.098 0.000 1.480 205 H HN 0.433 nan 8.280 nan 0.000 0.517 206 L N 4.993 125.826 121.223 -0.650 0.000 2.305 206 L HA 0.305 4.645 4.340 0.000 0.000 0.281 206 L C 0.359 176.647 176.870 -0.969 0.000 1.085 206 L CA -0.186 54.245 54.840 -0.682 0.000 0.813 206 L CB 0.974 42.778 42.059 -0.425 0.000 1.157 206 L HN 0.682 nan 8.230 nan 0.000 0.436 207 E N 2.785 122.451 120.200 -0.891 0.000 2.234 207 E HA 0.503 4.853 4.350 0.000 0.000 0.266 207 E C -1.730 174.304 176.600 -0.942 0.000 0.877 207 E CA -0.650 55.355 56.400 -0.658 0.000 0.758 207 E CB 1.591 31.103 29.700 -0.314 0.000 1.170 207 E HN 0.280 nan 8.360 nan 0.000 0.415 208 F N 1.543 121.299 119.950 -0.323 0.000 2.507 208 F HA 0.321 4.848 4.527 -0.000 0.000 0.325 208 F C 0.520 176.188 175.800 -0.220 0.000 1.116 208 F CA -0.660 57.164 58.000 -0.292 0.000 0.930 208 F CB 2.087 41.024 39.000 -0.104 0.000 1.146 208 F HN 0.264 nan 8.300 nan 0.000 0.447 209 S N 0.972 116.682 115.700 0.017 0.000 2.566 209 S HA 0.126 4.596 4.470 0.000 0.000 0.280 209 S C 0.252 174.968 174.600 0.193 0.000 1.343 209 S CA -0.525 57.821 58.200 0.243 0.000 1.036 209 S CB 0.230 63.623 63.200 0.322 0.000 0.866 209 S HN 0.725 nan 8.310 nan 0.000 0.526 210 T N 1.636 116.304 114.554 0.190 0.000 2.906 210 T HA 0.227 4.577 4.350 0.000 0.000 0.320 210 T C -2.562 172.213 174.700 0.124 0.000 1.088 210 T CA -1.326 60.852 62.100 0.130 0.000 1.120 210 T CB -0.403 68.517 68.868 0.087 0.000 1.000 210 T HN 0.302 nan 8.240 nan 0.000 0.550 211 P HA 0.115 nan 4.420 nan 0.000 0.272 211 P C -0.398 176.955 177.300 0.088 0.000 1.223 211 P CA -0.374 62.698 63.100 -0.047 0.000 0.784 211 P CB -0.242 31.432 31.700 -0.043 0.000 0.923 212 Y N -1.361 119.025 120.300 0.144 0.000 3.054 212 Y HA -0.251 4.299 4.550 0.000 0.000 0.210 212 Y C 0.642 176.667 175.900 0.208 0.000 1.212 212 Y CA 1.036 59.219 58.100 0.138 0.000 1.118 212 Y CB -2.722 35.796 38.460 0.097 0.000 1.292 212 Y HN 0.555 nan 8.280 nan 0.000 0.533 213 H N 0.563 119.718 119.070 0.141 0.000 2.490 213 H HA 0.153 4.709 4.556 0.000 0.000 0.230 213 H C -2.024 173.362 175.328 0.097 0.000 1.417 213 H CA -1.754 54.368 56.048 0.123 0.000 1.449 213 H CB 1.446 31.282 29.762 0.123 0.000 1.649 213 H HN 0.015 nan 8.280 nan 0.000 0.519 214 P HA -0.169 nan 4.420 nan 0.000 0.218 214 P C 1.193 178.392 177.300 -0.168 0.000 1.148 214 P CA 0.932 63.989 63.100 -0.071 0.000 0.822 214 P CB 0.500 32.165 31.700 -0.058 0.000 0.784 215 Q N -0.017 119.572 119.800 -0.352 0.000 2.217 215 Q HA -0.139 4.201 4.340 0.000 0.000 0.209 215 Q C 2.415 178.307 176.000 -0.181 0.000 0.988 215 Q CA 1.995 57.606 55.803 -0.319 0.000 0.878 215 Q CB -1.079 27.394 28.738 -0.442 0.000 0.909 215 Q HN 0.223 nan 8.270 nan 0.000 0.424 216 S N -0.293 115.359 115.700 -0.080 0.000 2.419 216 S HA -0.054 4.416 4.470 0.000 0.000 0.233 216 S C 1.196 175.812 174.600 0.027 0.000 1.016 216 S CA 0.972 59.244 58.200 0.121 0.000 0.974 216 S CB 0.006 63.415 63.200 0.348 0.000 0.786 216 S HN 0.221 nan 8.310 nan 0.000 0.492 217 S N 0.694 116.403 115.700 0.015 0.000 2.537 217 S HA 0.281 4.751 4.470 0.000 0.000 0.246 217 S C 1.579 176.055 174.600 -0.206 0.000 1.036 217 S CA -0.178 57.998 58.200 -0.039 0.000 1.041 217 S CB 0.486 63.763 63.200 0.128 0.000 0.799 217 S HN 0.560 nan 8.310 nan 0.000 0.456 218 G N 2.178 110.828 108.800 -0.250 0.000 2.450 218 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 218 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 218 G C 1.399 176.124 174.900 -0.291 0.000 1.130 218 G CA 0.851 45.806 45.100 -0.242 0.000 0.760 218 G HN 0.463 nan 8.290 nan 0.000 0.557 219 K N -0.327 119.792 120.400 -0.469 0.000 2.063 219 K HA -0.018 4.302 4.320 0.000 0.000 0.208 219 K C 2.407 178.832 176.600 -0.292 0.000 1.048 219 K CA 1.481 57.485 56.287 -0.473 0.000 0.928 219 K CB -0.358 31.616 32.500 -0.877 0.000 0.713 219 K HN 0.165 nan 8.250 nan 0.000 0.442 220 V N 0.400 120.165 119.914 -0.249 0.000 2.599 220 V HA -0.088 4.032 4.120 0.000 0.000 0.245 220 V C 1.668 177.698 176.094 -0.106 0.000 1.046 220 V CA 1.224 63.485 62.300 -0.064 0.000 1.065 220 V CB -0.106 31.764 31.823 0.078 0.000 0.703 220 V HN 0.309 nan 8.190 nan 0.000 0.464 221 E N 0.592 120.639 120.200 -0.254 0.000 2.097 221 E HA -0.286 4.064 4.350 0.000 0.000 0.196 221 E C 2.303 178.706 176.600 -0.328 0.000 1.000 221 E CA 1.640 57.738 56.400 -0.503 0.000 0.804 221 E CB -0.401 29.095 29.700 -0.341 0.000 0.740 221 E HN 0.459 nan 8.360 nan 0.000 0.454 222 R N 1.618 122.006 120.500 -0.187 0.000 2.120 222 R HA -0.106 4.234 4.340 0.000 0.000 0.234 222 R C 1.945 178.211 176.300 -0.056 0.000 1.123 222 R CA 1.371 57.403 56.100 -0.114 0.000 0.975 222 R CB -0.214 30.020 30.300 -0.110 0.000 0.866 222 R HN -0.127 nan 8.270 nan 0.000 0.446 223 K N -0.392 119.990 120.400 -0.029 0.000 2.211 223 K HA -0.067 4.253 4.320 0.000 0.000 0.203 223 K C 1.632 178.287 176.600 0.091 0.000 1.050 223 K CA 1.629 57.927 56.287 0.017 0.000 0.945 223 K CB -0.301 32.209 32.500 0.017 0.000 0.732 223 K HN 0.526 nan 8.250 nan 0.000 0.451 224 H N -1.309 117.730 119.070 -0.052 0.000 2.390 224 H HA -0.139 4.417 4.556 0.000 0.000 0.298 224 H C 2.065 177.359 175.328 -0.057 0.000 1.106 224 H CA 1.251 57.270 56.048 -0.049 0.000 1.297 224 H CB 0.107 29.851 29.762 -0.030 0.000 1.375 224 H HN 0.225 nan 8.280 nan 0.000 0.509 225 S N 0.173 115.926 115.700 0.088 0.000 2.356 225 S HA -0.146 4.324 4.470 0.000 0.000 0.223 225 S C 1.686 176.281 174.600 -0.007 0.000 1.032 225 S CA 1.603 59.816 58.200 0.021 0.000 1.005 225 S CB -0.102 63.095 63.200 -0.004 0.000 0.867 225 S HN 0.358 nan 8.310 nan 0.000 0.449 226 D N 1.093 121.483 120.400 -0.017 0.000 2.144 226 D HA -0.011 4.629 4.640 0.000 0.000 0.200 226 D C 1.918 178.191 176.300 -0.045 0.000 0.978 226 D CA 0.996 54.975 54.000 -0.036 0.000 0.833 226 D CB -0.391 40.381 40.800 -0.047 0.000 0.961 226 D HN 0.461 nan 8.370 nan 0.000 0.470 227 I N 0.850 121.391 120.570 -0.048 0.000 2.142 227 I HA -0.248 3.922 4.170 0.000 0.000 0.240 227 I C 2.307 178.379 176.117 -0.075 0.000 1.078 227 I CA 1.197 62.454 61.300 -0.072 0.000 1.343 227 I CB -0.096 37.848 38.000 -0.093 0.000 1.046 227 I HN -0.103 nan 8.210 nan 0.000 0.405 228 K N 0.202 120.559 120.400 -0.071 0.000 2.097 228 K HA -0.161 4.159 4.320 0.000 0.000 0.205 228 K C 2.300 178.869 176.600 -0.051 0.000 1.050 228 K CA 1.065 57.304 56.287 -0.079 0.000 0.938 228 K CB -0.142 32.315 32.500 -0.072 0.000 0.718 228 K HN 0.146 nan 8.250 nan 0.000 0.442 229 R N 0.745 121.222 120.500 -0.038 0.000 2.073 229 R HA -0.142 4.199 4.340 0.000 0.000 0.234 229 R C 2.249 178.532 176.300 -0.028 0.000 1.134 229 R CA 1.156 57.238 56.100 -0.030 0.000 0.952 229 R CB -0.244 30.040 30.300 -0.028 0.000 0.850 229 R HN 0.073 nan 8.270 nan 0.000 0.433 230 L N 0.830 122.033 121.223 -0.034 0.000 2.056 230 L HA -0.103 4.237 4.340 0.000 0.000 0.207 230 L C 1.901 178.761 176.870 -0.017 0.000 1.078 230 L CA 1.586 56.408 54.840 -0.029 0.000 0.749 230 L CB -0.480 41.556 42.059 -0.039 0.000 0.901 230 L HN 0.231 nan 8.230 nan 0.000 0.433 231 L N -1.175 120.037 121.223 -0.020 0.000 2.012 231 L HA -0.274 4.066 4.340 0.000 0.000 0.210 231 L C 2.363 179.241 176.870 0.012 0.000 1.073 231 L CA 1.989 56.832 54.840 0.005 0.000 0.748 231 L CB -1.118 40.934 42.059 -0.011 0.000 0.891 231 L HN 0.280 nan 8.230 nan 0.000 0.431 232 T N -0.419 114.131 114.554 -0.006 0.000 2.665 232 T HA -0.254 4.096 4.350 0.000 0.000 0.268 232 T C 1.889 176.592 174.700 0.004 0.000 1.035 232 T CA 1.596 63.695 62.100 -0.001 0.000 1.151 232 T CB -0.173 68.688 68.868 -0.012 0.000 0.862 232 T HN 0.287 nan 8.240 nan 0.000 0.438 233 K N 0.611 121.010 120.400 -0.002 0.000 2.063 233 K HA 0.005 4.325 4.320 0.000 0.000 0.208 233 K C 2.236 178.839 176.600 0.005 0.000 1.048 233 K CA 1.125 57.411 56.287 -0.002 0.000 0.928 233 K CB -0.351 32.144 32.500 -0.009 0.000 0.713 233 K HN 0.308 nan 8.250 nan 0.000 0.442 234 L N 0.572 121.801 121.223 0.010 0.000 2.217 234 L HA -0.095 4.245 4.340 0.000 0.000 0.211 234 L C 1.843 178.729 176.870 0.026 0.000 1.107 234 L CA 0.693 55.543 54.840 0.016 0.000 0.783 234 L CB -0.156 41.914 42.059 0.018 0.000 0.919 234 L HN 0.152 nan 8.230 nan 0.000 0.442 235 L N -0.862 120.381 121.223 0.033 0.000 2.592 235 L HA 0.096 4.436 4.340 0.000 0.000 0.227 235 L C 0.618 177.506 176.870 0.030 0.000 1.127 235 L CA -0.430 54.435 54.840 0.042 0.000 0.884 235 L CB 0.239 42.336 42.059 0.065 0.000 1.065 235 L HN -0.086 nan 8.230 nan 0.000 0.457 236 V N 1.793 121.719 119.914 0.020 0.000 2.539 236 V HA 0.018 4.138 4.120 0.000 0.000 0.300 236 V C 1.468 177.571 176.094 0.015 0.000 1.019 236 V CA 1.391 63.700 62.300 0.015 0.000 1.160 236 V CB 0.060 31.888 31.823 0.009 0.000 0.901 236 V HN 0.692 nan 8.190 nan 0.000 0.481 237 G N 4.660 113.470 108.800 0.015 0.000 2.153 237 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 237 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 237 G C 0.156 175.066 174.900 0.017 0.000 0.994 237 G CA 0.491 45.599 45.100 0.014 0.000 0.698 237 G HN 0.688 nan 8.290 nan 0.000 0.521 238 R N -0.137 120.376 120.500 0.022 0.000 2.837 238 R HA 0.573 4.913 4.340 0.000 0.000 0.271 238 R C -2.464 173.855 176.300 0.032 0.000 0.993 238 R CA -1.885 54.230 56.100 0.025 0.000 0.931 238 R CB 1.626 31.942 30.300 0.028 0.000 1.206 238 R HN 0.073 nan 8.270 nan 0.000 0.474 239 P HA -0.015 nan 4.420 nan 0.000 0.267 239 P C -0.127 177.209 177.300 0.060 0.000 1.200 239 P CA -0.084 63.039 63.100 0.038 0.000 0.772 239 P CB 0.357 32.073 31.700 0.027 0.000 0.855 240 T N -1.164 113.442 114.554 0.085 0.000 4.475 240 T HA 0.140 4.490 4.350 0.000 0.000 0.254 240 T C 0.331 175.139 174.700 0.180 0.000 1.160 240 T CA -0.506 61.684 62.100 0.150 0.000 1.091 240 T CB -0.972 68.001 68.868 0.176 0.000 1.377 240 T HN 0.230 nan 8.240 nan 0.000 1.057 241 K N 2.697 123.157 120.400 0.099 0.000 2.180 241 K HA 0.165 4.486 4.320 0.000 0.000 0.250 241 K C 0.932 177.554 176.600 0.037 0.000 1.135 241 K CA -0.679 55.610 56.287 0.004 0.000 1.037 241 K CB 0.119 32.617 32.500 -0.004 0.000 1.624 241 K HN 0.759 nan 8.250 nan 0.000 0.382 242 W N 1.586 122.929 121.300 0.071 0.000 2.737 242 W HA -0.071 4.589 4.660 0.001 0.000 0.262 242 W C 1.076 177.627 176.519 0.053 0.000 1.282 242 W CA -0.173 57.199 57.345 0.045 0.000 1.386 242 W CB -0.706 28.769 29.460 0.026 0.000 1.099 242 W HN 0.431 nan 8.180 nan 0.000 0.621 243 Y N 3.210 123.129 120.300 -0.635 0.000 2.114 243 Y HA -0.295 4.255 4.550 0.001 0.000 0.282 243 Y C 2.004 177.793 175.900 -0.184 0.000 1.165 243 Y CA 2.649 60.419 58.100 -0.549 0.000 1.148 243 Y CB -0.635 37.441 38.460 -0.640 0.000 0.972 243 Y HN -0.217 nan 8.280 nan 0.000 0.504 244 D N -0.178 120.199 120.400 -0.037 0.000 2.312 244 D HA -0.074 4.567 4.640 0.000 0.000 0.211 244 D C 1.943 178.203 176.300 -0.067 0.000 0.964 244 D CA 0.947 54.916 54.000 -0.051 0.000 0.877 244 D CB -0.062 40.761 40.800 0.038 0.000 0.924 244 D HN 0.436 nan 8.370 nan 0.000 0.515 245 L N 0.003 121.216 121.223 -0.018 0.000 2.446 245 L HA 0.073 4.413 4.340 0.000 0.000 0.219 245 L C 2.336 179.197 176.870 -0.015 0.000 1.116 245 L CA -0.008 54.836 54.840 0.007 0.000 0.844 245 L CB 0.081 42.178 42.059 0.063 0.000 0.970 245 L HN 0.005 nan 8.230 nan 0.000 0.457 246 L N 0.607 121.810 121.223 -0.032 0.000 2.013 246 L HA -0.194 4.146 4.340 0.000 0.000 0.212 246 L C -0.121 176.686 176.870 -0.105 0.000 1.073 246 L CA 1.972 56.782 54.840 -0.050 0.000 0.753 246 L CB -1.509 40.510 42.059 -0.067 0.000 0.890 246 L HN 0.245 nan 8.230 nan 0.000 0.432 247 P HA -0.115 nan 4.420 nan 0.000 0.217 247 P C 1.865 179.114 177.300 -0.086 0.000 1.150 247 P CA 1.061 64.094 63.100 -0.112 0.000 0.832 247 P CB 0.057 31.697 31.700 -0.100 0.000 0.787 248 V N -0.662 119.212 119.914 -0.068 0.000 2.343 248 V HA -0.181 3.940 4.120 0.000 0.000 0.247 248 V C 2.434 178.489 176.094 -0.065 0.000 1.051 248 V CA 1.670 63.938 62.300 -0.052 0.000 1.036 248 V CB -1.320 30.484 31.823 -0.032 0.000 0.654 248 V HN -0.024 nan 8.190 nan 0.000 0.451 249 V N -0.190 119.683 119.914 -0.069 0.000 2.358 249 V HA -0.296 3.824 4.120 0.000 0.000 0.246 249 V C 2.479 178.496 176.094 -0.127 0.000 1.047 249 V CA 2.237 64.489 62.300 -0.080 0.000 1.035 249 V CB -0.563 31.223 31.823 -0.062 0.000 0.658 249 V HN 0.633 nan 8.190 nan 0.000 0.452 250 Q N -0.311 119.398 119.800 -0.152 0.000 2.045 250 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 250 Q C 2.293 178.140 176.000 -0.254 0.000 0.991 250 Q CA 2.510 58.176 55.803 -0.229 0.000 0.851 250 Q CB -0.270 28.332 28.738 -0.225 0.000 0.911 250 Q HN 0.543 nan 8.270 nan 0.000 0.418 251 L N 0.592 121.715 121.223 -0.167 0.000 2.017 251 L HA -0.104 4.236 4.340 0.000 0.000 0.208 251 L C 2.286 179.079 176.870 -0.128 0.000 1.073 251 L CA 2.249 57.011 54.840 -0.129 0.000 0.745 251 L CB -0.840 41.180 42.059 -0.065 0.000 0.894 251 L HN 0.305 nan 8.230 nan 0.000 0.432 252 A N -0.434 122.322 122.820 -0.107 0.000 1.883 252 A HA -0.190 4.130 4.320 0.000 0.000 0.217 252 A C 2.257 179.774 177.584 -0.113 0.000 1.186 252 A CA 2.170 54.155 52.037 -0.087 0.000 0.624 252 A CB -0.976 17.985 19.000 -0.065 0.000 0.822 252 A HN 0.511 nan 8.150 nan 0.000 0.444 253 L N -0.472 120.662 121.223 -0.148 0.000 2.093 253 L HA -0.148 4.193 4.340 0.000 0.000 0.208 253 L C 2.065 178.806 176.870 -0.215 0.000 1.085 253 L CA 0.990 55.731 54.840 -0.165 0.000 0.755 253 L CB -0.627 41.328 42.059 -0.174 0.000 0.904 253 L HN 0.352 nan 8.230 nan 0.000 0.435 254 N N 0.228 118.742 118.700 -0.311 0.000 2.381 254 N HA -0.127 4.613 4.740 0.000 0.000 0.182 254 N C 1.006 176.435 175.510 -0.135 0.000 1.025 254 N CA 0.902 53.726 53.050 -0.375 0.000 0.888 254 N CB -0.196 37.836 38.487 -0.760 0.000 0.965 254 N HN 0.384 nan 8.380 nan 0.000 0.438 255 N N -0.042 118.583 118.700 -0.124 0.000 2.238 255 N HA 0.051 4.791 4.740 0.000 0.000 0.222 255 N C -0.484 174.942 175.510 -0.141 0.000 1.133 255 N CA 0.152 53.132 53.050 -0.117 0.000 0.854 255 N CB 0.756 39.173 38.487 -0.116 0.000 1.041 255 N HN -0.013 nan 8.380 nan 0.000 0.510 256 T N 0.844 115.322 114.554 -0.126 0.000 2.799 256 T HA 0.263 4.614 4.350 0.000 0.000 0.286 256 T C -0.076 174.569 174.700 -0.092 0.000 0.973 256 T CA -0.242 61.814 62.100 -0.074 0.000 1.035 256 T CB 0.682 69.518 68.868 -0.052 0.000 0.932 256 T HN 0.005 nan 8.240 nan 0.000 0.469 257 Y N 1.978 122.260 120.300 -0.031 0.000 2.511 257 Y HA 0.200 4.750 4.550 0.000 0.000 0.332 257 Y C 1.277 177.156 175.900 -0.034 0.000 1.177 257 Y CA 0.138 58.222 58.100 -0.027 0.000 1.422 257 Y CB 0.585 39.010 38.460 -0.058 0.000 1.271 257 Y HN 0.515 nan 8.280 nan 0.000 0.550 258 S N 5.309 121.078 115.700 0.114 0.000 2.465 258 S HA 0.239 4.709 4.470 0.000 0.000 0.279 258 S C -1.777 172.861 174.600 0.062 0.000 1.201 258 S CA -1.536 56.703 58.200 0.066 0.000 1.053 258 S CB 0.903 64.132 63.200 0.049 0.000 0.953 258 S HN 0.427 nan 8.310 nan 0.000 0.488 259 P HA -0.086 nan 4.420 nan 0.000 0.218 259 P C 1.445 178.713 177.300 -0.053 0.000 1.148 259 P CA 0.448 63.530 63.100 -0.031 0.000 0.822 259 P CB 0.112 31.780 31.700 -0.053 0.000 0.784 260 V N -1.045 118.835 119.914 -0.057 0.000 2.809 260 V HA -0.113 4.007 4.120 0.000 0.000 0.256 260 V C 1.858 177.940 176.094 -0.019 0.000 1.080 260 V CA 1.438 63.674 62.300 -0.107 0.000 1.102 260 V CB -0.745 30.967 31.823 -0.185 0.000 0.705 260 V HN 0.012 nan 8.190 nan 0.000 0.475 261 L N -0.747 120.508 121.223 0.053 0.000 2.253 261 L HA 0.180 4.520 4.340 0.000 0.000 0.205 261 L C 1.458 178.379 176.870 0.086 0.000 1.078 261 L CA 0.626 55.556 54.840 0.150 0.000 0.805 261 L CB -0.231 41.952 42.059 0.208 0.000 0.963 261 L HN 0.189 nan 8.230 nan 0.000 0.459 262 K N -1.043 119.351 120.400 -0.010 0.000 3.281 262 K HA -0.220 4.100 4.320 0.000 0.000 0.295 262 K C -1.123 175.269 176.600 -0.347 0.000 1.233 262 K CA 0.917 57.102 56.287 -0.171 0.000 0.866 262 K CB -2.296 30.013 32.500 -0.319 0.000 1.265 262 K HN 0.279 nan 8.250 nan 0.000 0.482 263 Y N -0.201 120.249 120.300 0.249 0.000 2.581 263 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 263 Y C 0.922 176.756 175.900 -0.109 0.000 1.036 263 Y CA -0.658 57.499 58.100 0.096 0.000 1.042 263 Y CB 1.516 40.012 38.460 0.060 0.000 1.289 263 Y HN 0.096 nan 8.280 nan 0.000 0.471 264 T N -2.032 112.428 114.554 -0.157 0.000 2.934 264 T HA 0.338 4.688 4.350 0.000 0.000 0.283 264 T C -2.341 172.362 174.700 0.005 0.000 1.005 264 T CA -2.250 59.738 62.100 -0.187 0.000 1.041 264 T CB 1.815 70.490 68.868 -0.320 0.000 1.042 264 T HN 0.274 nan 8.240 nan 0.000 0.505 265 P HA -0.128 nan 4.420 nan 0.000 0.216 265 P C 1.280 178.692 177.300 0.185 0.000 1.150 265 P CA 1.324 64.459 63.100 0.058 0.000 0.837 265 P CB -0.150 31.534 31.700 -0.027 0.000 0.786 266 H N -0.061 119.121 119.070 0.185 0.000 2.319 266 H HA -0.168 4.388 4.556 0.000 0.000 0.297 266 H C 2.013 177.447 175.328 0.177 0.000 1.097 266 H CA 1.965 58.200 56.048 0.311 0.000 1.285 266 H CB -0.312 29.634 29.762 0.306 0.000 1.368 266 H HN 0.098 nan 8.280 nan 0.000 0.495 267 Q N -0.184 119.778 119.800 0.269 0.000 2.124 267 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 267 Q C 2.454 178.465 176.000 0.019 0.000 0.977 267 Q CA 1.467 57.382 55.803 0.186 0.000 0.850 267 Q CB 0.065 28.922 28.738 0.198 0.000 0.901 267 Q HN 0.522 nan 8.270 nan 0.000 0.429 268 L N -0.238 120.965 121.223 -0.035 0.000 2.156 268 L HA -0.134 4.207 4.340 0.000 0.000 0.208 268 L C 2.131 178.882 176.870 -0.197 0.000 1.095 268 L CA 0.280 55.046 54.840 -0.123 0.000 0.770 268 L CB -0.193 41.814 42.059 -0.087 0.000 0.914 268 L HN 0.265 nan 8.230 nan 0.000 0.439 269 L N -1.023 120.009 121.223 -0.319 0.000 2.068 269 L HA -0.053 4.287 4.340 0.000 0.000 0.204 269 L C 1.846 178.337 176.870 -0.632 0.000 1.076 269 L CA 1.945 56.407 54.840 -0.629 0.000 0.753 269 L CB -0.252 41.120 42.059 -1.145 0.000 0.910 269 L HN 0.043 nan 8.230 nan 0.000 0.439 270 F N -1.496 118.306 119.950 -0.248 0.000 2.653 270 F HA 0.370 4.897 4.527 -0.000 0.000 0.288 270 F C 1.828 177.577 175.800 -0.084 0.000 1.121 270 F CA 0.374 58.257 58.000 -0.194 0.000 1.384 270 F CB 0.160 38.960 39.000 -0.333 0.000 1.115 270 F HN 0.114 nan 8.300 nan 0.000 0.599 271 G N 1.841 110.706 108.800 0.109 0.000 2.176 271 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 271 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 271 G C -0.029 174.949 174.900 0.130 0.000 0.979 271 G CA 0.334 45.483 45.100 0.082 0.000 0.641 271 G HN 0.385 nan 8.290 nan 0.000 0.530 272 I N -0.151 120.537 120.570 0.196 0.000 2.785 272 I HA 0.358 4.528 4.170 0.000 0.000 0.293 272 I C -1.461 174.838 176.117 0.302 0.000 1.446 272 I CA -0.980 60.436 61.300 0.194 0.000 1.028 272 I CB 1.571 39.647 38.000 0.127 0.000 1.349 272 I HN -0.082 nan 8.210 nan 0.000 0.438 273 D N 4.547 125.080 120.400 0.221 0.000 2.399 273 D HA 0.257 4.897 4.640 0.000 0.000 0.241 273 D C 0.198 176.539 176.300 0.067 0.000 1.133 273 D CA 0.323 54.391 54.000 0.113 0.000 0.890 273 D CB 1.451 42.270 40.800 0.032 0.000 1.201 273 D HN 0.576 nan 8.370 nan 0.000 0.432 274 S N 1.546 117.197 115.700 -0.082 0.000 2.607 274 S HA 0.113 4.583 4.470 0.000 0.000 0.272 274 S C 0.537 175.096 174.600 -0.069 0.000 1.166 274 S CA -0.724 57.444 58.200 -0.054 0.000 1.021 274 S CB 0.375 63.547 63.200 -0.047 0.000 1.113 274 S HN 0.344 nan 8.310 nan 0.000 0.531 275 N N 1.763 120.433 118.700 -0.050 0.000 3.103 275 N HA 0.188 4.929 4.740 0.000 0.000 0.305 275 N C -0.354 175.128 175.510 -0.047 0.000 1.232 275 N CA -0.072 52.953 53.050 -0.041 0.000 1.190 275 N CB -0.966 37.503 38.487 -0.030 0.000 1.461 275 N HN 0.729 nan 8.380 nan 0.000 0.538 276 T N -1.332 113.187 114.554 -0.057 0.000 2.950 276 T HA 0.609 4.959 4.350 0.000 0.000 0.288 276 T C -2.576 172.119 174.700 -0.008 0.000 1.035 276 T CA -2.073 60.003 62.100 -0.040 0.000 1.028 276 T CB 1.162 69.988 68.868 -0.069 0.000 1.109 276 T HN 0.010 nan 8.240 nan 0.000 0.514 277 P HA 0.279 nan 4.420 nan 0.000 0.266 277 P C -0.306 177.122 177.300 0.212 0.000 1.195 277 P CA -0.019 63.111 63.100 0.049 0.000 0.768 277 P CB -0.336 31.467 31.700 0.173 0.000 0.838 278 F N -1.392 118.562 119.950 0.007 0.000 3.091 278 F HA -0.236 4.291 4.527 0.000 0.000 0.288 278 F C 0.931 176.756 175.800 0.042 0.000 0.907 278 F CA 0.292 58.308 58.000 0.025 0.000 1.028 278 F CB -2.190 36.832 39.000 0.037 0.000 1.022 278 F HN 0.321 nan 8.300 nan 0.000 0.665 279 A N 0.876 123.763 122.820 0.112 0.000 2.511 279 A HA 0.221 4.541 4.320 0.000 0.000 0.242 279 A C 0.771 178.423 177.584 0.114 0.000 1.069 279 A CA 0.011 52.100 52.037 0.088 0.000 0.763 279 A CB 0.198 19.214 19.000 0.027 0.000 1.001 279 A HN 0.475 nan 8.150 nan 0.000 0.498 280 N N 1.538 120.322 118.700 0.140 0.000 2.518 280 N HA 0.053 4.793 4.740 0.000 0.000 0.266 280 N C 0.120 175.691 175.510 0.103 0.000 1.196 280 N CA 0.306 53.443 53.050 0.145 0.000 0.947 280 N CB 0.755 39.359 38.487 0.195 0.000 1.098 280 N HN 0.712 nan 8.380 nan 0.000 0.450 281 Q N 1.160 121.012 119.800 0.086 0.000 2.139 281 Q HA 0.112 4.452 4.340 0.000 0.000 0.219 281 Q C -0.308 175.730 176.000 0.062 0.000 0.805 281 Q CA -0.335 55.506 55.803 0.064 0.000 1.024 281 Q CB 0.659 29.424 28.738 0.046 0.000 1.163 281 Q HN 0.578 nan 8.270 nan 0.000 0.485 282 D N 0.273 120.719 120.400 0.077 0.000 2.310 282 D HA -0.096 4.544 4.640 0.000 0.000 0.212 282 D C 1.544 177.883 176.300 0.065 0.000 0.965 282 D CA 1.347 55.389 54.000 0.070 0.000 0.879 282 D CB 0.208 41.058 40.800 0.083 0.000 0.921 282 D HN 0.292 nan 8.370 nan 0.000 0.510 283 T N -2.284 112.311 114.554 0.068 0.000 3.129 283 T HA 0.133 4.483 4.350 0.000 0.000 0.267 283 T C 1.565 176.294 174.700 0.048 0.000 1.018 283 T CA -0.361 61.775 62.100 0.060 0.000 0.903 283 T CB -0.004 68.905 68.868 0.068 0.000 1.067 283 T HN -0.159 nan 8.240 nan 0.000 0.549 284 L N 2.270 123.520 121.223 0.044 0.000 2.089 284 L HA -0.058 4.282 4.340 0.000 0.000 0.213 284 L C 1.545 178.432 176.870 0.028 0.000 1.079 284 L CA 1.816 56.676 54.840 0.034 0.000 0.758 284 L CB -0.494 41.583 42.059 0.030 0.000 0.891 284 L HN 0.293 nan 8.230 nan 0.000 0.433 285 D N -1.251 119.166 120.400 0.028 0.000 2.349 285 D HA 0.110 4.750 4.640 0.000 0.000 0.215 285 D C 0.784 177.099 176.300 0.024 0.000 1.016 285 D CA 0.156 54.171 54.000 0.024 0.000 0.870 285 D CB 0.208 41.021 40.800 0.022 0.000 0.917 285 D HN 0.247 nan 8.370 nan 0.000 0.524 286 L N 1.070 122.310 121.223 0.029 0.000 2.418 286 L HA 0.190 4.530 4.340 0.000 0.000 0.265 286 L C 1.270 178.155 176.870 0.026 0.000 1.143 286 L CA -0.509 54.348 54.840 0.028 0.000 0.809 286 L CB 0.927 43.005 42.059 0.033 0.000 1.124 286 L HN -0.066 nan 8.230 nan 0.000 0.456 287 T N -1.679 112.888 114.554 0.023 0.000 2.788 287 T HA 0.124 4.474 4.350 0.000 0.000 0.287 287 T C 0.979 175.694 174.700 0.025 0.000 1.007 287 T CA -0.603 61.510 62.100 0.021 0.000 1.005 287 T CB 1.251 70.130 68.868 0.018 0.000 1.012 287 T HN 0.548 nan 8.240 nan 0.000 0.530 288 R N 0.702 121.216 120.500 0.024 0.000 2.091 288 R HA -0.102 4.238 4.340 0.000 0.000 0.238 288 R C 2.263 178.579 176.300 0.026 0.000 1.136 288 R CA 2.013 58.130 56.100 0.028 0.000 0.959 288 R CB -1.031 29.285 30.300 0.027 0.000 0.856 288 R HN 0.896 nan 8.270 nan 0.000 0.437 289 E N -0.009 120.204 120.200 0.021 0.000 2.085 289 E HA -0.222 4.128 4.350 0.000 0.000 0.194 289 E C 1.930 178.541 176.600 0.018 0.000 0.994 289 E CA 1.672 58.083 56.400 0.018 0.000 0.801 289 E CB -0.103 29.606 29.700 0.015 0.000 0.743 289 E HN 0.552 nan 8.360 nan 0.000 0.453 290 E N 0.716 120.928 120.200 0.020 0.000 2.072 290 E HA -0.181 4.169 4.350 0.000 0.000 0.191 290 E C 2.065 178.680 176.600 0.025 0.000 0.985 290 E CA 0.704 57.117 56.400 0.021 0.000 0.801 290 E CB 0.011 29.724 29.700 0.022 0.000 0.750 290 E HN 0.235 nan 8.360 nan 0.000 0.452 291 E N 0.816 121.034 120.200 0.030 0.000 2.085 291 E HA -0.198 4.152 4.350 0.000 0.000 0.194 291 E C 2.045 178.662 176.600 0.029 0.000 0.994 291 E CA 0.820 57.241 56.400 0.036 0.000 0.801 291 E CB 0.033 29.759 29.700 0.043 0.000 0.743 291 E HN 0.208 nan 8.360 nan 0.000 0.453 292 L N 0.190 121.428 121.223 0.026 0.000 2.141 292 L HA -0.139 4.201 4.340 0.000 0.000 0.209 292 L C 2.721 179.596 176.870 0.009 0.000 1.094 292 L CA 1.057 55.908 54.840 0.019 0.000 0.763 292 L CB -0.370 41.702 42.059 0.021 0.000 0.908 292 L HN 0.187 nan 8.230 nan 0.000 0.437 293 S N 0.327 116.034 115.700 0.011 0.000 2.368 293 S HA -0.187 4.283 4.470 0.000 0.000 0.224 293 S C 1.972 176.575 174.600 0.005 0.000 1.029 293 S CA 1.091 59.295 58.200 0.007 0.000 0.988 293 S CB -0.186 63.021 63.200 0.010 0.000 0.838 293 S HN 0.299 nan 8.310 nan 0.000 0.462 294 L N 1.364 122.594 121.223 0.011 0.000 2.046 294 L HA 0.077 4.417 4.340 0.000 0.000 0.208 294 L C 2.169 179.032 176.870 -0.013 0.000 1.077 294 L CA 1.714 56.560 54.840 0.011 0.000 0.747 294 L CB -0.927 41.149 42.059 0.029 0.000 0.896 294 L HN 0.466 nan 8.230 nan 0.000 0.432 295 L N -0.315 120.896 121.223 -0.020 0.000 2.012 295 L HA -0.257 4.083 4.340 0.000 0.000 0.210 295 L C 2.591 179.423 176.870 -0.064 0.000 1.073 295 L CA 2.240 57.047 54.840 -0.055 0.000 0.748 295 L CB -0.939 41.098 42.059 -0.037 0.000 0.891 295 L HN 0.572 nan 8.230 nan 0.000 0.431 296 Q N -0.879 118.899 119.800 -0.036 0.000 2.112 296 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 296 Q C 2.142 178.121 176.000 -0.034 0.000 0.987 296 Q CA 2.175 57.959 55.803 -0.032 0.000 0.858 296 Q CB -0.098 28.631 28.738 -0.016 0.000 0.905 296 Q HN 0.640 nan 8.270 nan 0.000 0.420 297 E N 0.359 120.543 120.200 -0.027 0.000 2.072 297 E HA -0.118 4.232 4.350 0.000 0.000 0.190 297 E C 1.746 178.327 176.600 -0.030 0.000 0.982 297 E CA 1.140 57.530 56.400 -0.017 0.000 0.803 297 E CB -0.273 29.427 29.700 -0.000 0.000 0.755 297 E HN 0.494 nan 8.360 nan 0.000 0.453 298 I N 0.331 120.859 120.570 -0.069 0.000 2.208 298 I HA -0.279 3.891 4.170 0.000 0.000 0.245 298 I C 2.467 178.500 176.117 -0.140 0.000 1.097 298 I CA 1.242 62.459 61.300 -0.139 0.000 1.363 298 I CB -0.192 37.609 38.000 -0.331 0.000 1.051 298 I HN 0.084 nan 8.210 nan 0.000 0.413 299 R N 0.058 120.485 120.500 -0.123 0.000 2.115 299 R HA -0.128 4.212 4.340 0.000 0.000 0.230 299 R C 2.237 178.509 176.300 -0.046 0.000 1.111 299 R CA 1.937 57.982 56.100 -0.092 0.000 0.976 299 R CB -0.527 29.724 30.300 -0.082 0.000 0.870 299 R HN 0.498 nan 8.270 nan 0.000 0.445 300 T N -2.164 112.370 114.554 -0.033 0.000 3.088 300 T HA -0.016 4.334 4.350 0.000 0.000 0.259 300 T C 1.553 176.253 174.700 -0.000 0.000 1.122 300 T CA 0.815 62.904 62.100 -0.019 0.000 1.095 300 T CB 0.150 69.009 68.868 -0.016 0.000 0.930 300 T HN 0.171 nan 8.240 nan 0.000 0.508 301 S N 0.574 116.283 115.700 0.014 0.000 2.575 301 S HA 0.417 4.887 4.470 0.000 0.000 0.237 301 S C 0.290 174.942 174.600 0.087 0.000 0.975 301 S CA -0.857 57.371 58.200 0.047 0.000 0.960 301 S CB -0.744 62.489 63.200 0.055 0.000 0.822 301 S HN 0.454 nan 8.310 nan 0.000 0.472 302 L N 2.383 123.656 121.223 0.083 0.000 2.426 302 L HA 0.298 4.638 4.340 0.000 0.000 0.271 302 L C 0.600 177.574 176.870 0.172 0.000 1.169 302 L CA -0.944 53.982 54.840 0.144 0.000 0.836 302 L CB 0.078 42.210 42.059 0.121 0.000 1.112 302 L HN 0.375 nan 8.230 nan 0.000 0.465 303 Y N 2.445 122.800 120.300 0.092 0.000 2.895 303 Y HA -0.136 4.414 4.550 0.000 0.000 0.334 303 Y C -0.056 175.918 175.900 0.124 0.000 1.261 303 Y CA 0.225 58.376 58.100 0.084 0.000 1.560 303 Y CB -0.038 38.455 38.460 0.054 0.000 1.253 303 Y HN 0.445 nan 8.280 nan 0.000 0.582 304 H N 8.060 126.774 119.070 -0.592 0.000 2.539 304 H HA 0.471 5.027 4.556 0.000 0.000 0.332 304 H C -2.553 172.243 175.328 -0.886 0.000 1.031 304 H CA -2.619 53.089 56.048 -0.568 0.000 1.206 304 H CB 0.983 30.588 29.762 -0.262 0.000 1.446 304 H HN 0.506 nan 8.280 nan 0.000 0.496 305 P HA 0.141 nan 4.420 nan 0.000 0.274 305 P C -0.773 176.133 177.300 -0.657 0.000 1.231 305 P CA -0.454 62.191 63.100 -0.758 0.000 0.790 305 P CB 1.159 32.676 31.700 -0.305 0.000 0.951 306 S N -0.029 115.485 115.700 -0.309 0.000 2.638 306 S HA 0.350 4.820 4.470 0.000 0.000 0.298 306 S C -0.043 174.491 174.600 -0.109 0.000 1.111 306 S CA -0.667 57.423 58.200 -0.182 0.000 1.027 306 S CB 0.241 63.386 63.200 -0.091 0.000 1.064 306 S HN 0.395 nan 8.310 nan 0.000 0.525 307 T N 4.604 119.117 114.554 -0.069 0.000 2.819 307 T HA 0.139 4.490 4.350 0.000 0.000 0.282 307 T C -1.780 172.902 174.700 -0.029 0.000 1.013 307 T CA -0.055 62.021 62.100 -0.040 0.000 1.159 307 T CB -0.548 68.306 68.868 -0.023 0.000 1.007 307 T HN 0.612 nan 8.240 nan 0.000 0.514 308 P HA 0.323 nan 4.420 nan 0.000 0.274 308 P C -2.694 174.600 177.300 -0.009 0.000 1.256 308 P CA -1.675 61.417 63.100 -0.012 0.000 0.795 308 P CB -0.371 31.323 31.700 -0.009 0.000 1.038 309 P HA 0.152 nan 4.420 nan 0.000 0.271 309 P C -0.345 176.953 177.300 -0.002 0.000 1.218 309 P CA -0.102 62.997 63.100 -0.002 0.000 0.780 309 P CB 0.061 31.763 31.700 0.002 0.000 0.901 310 A N 2.653 125.471 122.820 -0.003 0.000 2.531 310 A HA 0.322 4.642 4.320 0.000 0.000 0.236 310 A C 0.823 178.412 177.584 0.008 0.000 1.062 310 A CA 0.080 52.116 52.037 -0.002 0.000 0.760 310 A CB -0.662 18.336 19.000 -0.003 0.000 0.995 310 A HN 0.636 nan 8.150 nan 0.000 0.501 311 S N 1.719 117.428 115.700 0.015 0.000 2.600 311 S HA 0.227 4.697 4.470 0.000 0.000 0.265 311 S C 1.319 175.935 174.600 0.027 0.000 1.325 311 S CA -0.015 58.199 58.200 0.023 0.000 1.002 311 S CB 0.860 64.079 63.200 0.031 0.000 0.921 311 S HN 1.596 nan 8.310 nan 0.000 0.554 312 S N 0.948 116.664 115.700 0.027 0.000 2.442 312 S HA -0.063 4.408 4.470 0.000 0.000 0.236 312 S C 0.872 175.493 174.600 0.035 0.000 1.007 312 S CA 0.409 58.625 58.200 0.027 0.000 0.965 312 S CB -0.512 62.702 63.200 0.022 0.000 0.773 312 S HN 0.779 nan 8.310 nan 0.000 0.504 313 R N 2.030 122.557 120.500 0.046 0.000 2.886 313 R HA 0.318 4.658 4.340 0.000 0.000 0.306 313 R C -0.457 175.900 176.300 0.096 0.000 1.300 313 R CA -0.045 56.091 56.100 0.060 0.000 1.441 313 R CB 1.019 31.347 30.300 0.047 0.000 1.328 313 R HN 0.504 nan 8.270 nan 0.000 0.629 314 S N 0.104 115.861 115.700 0.096 0.000 2.693 314 S HA 0.569 5.039 4.470 0.000 0.000 0.276 314 S C -0.142 174.580 174.600 0.203 0.000 1.192 314 S CA -0.789 57.486 58.200 0.126 0.000 0.994 314 S CB 1.322 64.543 63.200 0.035 0.000 1.012 314 S HN 0.488 nan 8.310 nan 0.000 0.550 315 W N -0.434 120.865 121.300 -0.001 0.000 2.962 315 W HA 0.776 5.436 4.660 0.000 0.000 0.341 315 W C -1.606 174.914 176.519 0.002 0.000 1.155 315 W CA -1.133 56.208 57.345 -0.006 0.000 1.165 315 W CB 0.770 30.218 29.460 -0.019 0.000 1.435 315 W HN 0.598 nan 8.180 nan 0.000 0.546 316 S N 2.853 118.507 115.700 -0.076 0.000 2.536 316 S HA 0.577 5.047 4.470 0.000 0.000 0.287 316 S C -2.444 172.129 174.600 -0.044 0.000 1.101 316 S CA -0.973 57.051 58.200 -0.293 0.000 0.950 316 S CB 2.441 65.555 63.200 -0.144 0.000 1.056 316 S HN 0.258 nan 8.310 nan 0.000 0.481 317 P HA 0.426 nan 4.420 nan 0.000 0.274 317 P C -1.196 176.169 177.300 0.108 0.000 1.231 317 P CA -0.352 62.833 63.100 0.141 0.000 0.790 317 P CB 0.661 32.393 31.700 0.054 0.000 0.951 318 V N 2.315 122.312 119.914 0.138 0.000 2.760 318 V HA 0.114 4.234 4.120 0.000 0.000 0.309 318 V C 0.231 176.371 176.094 0.077 0.000 1.077 318 V CA -1.016 61.336 62.300 0.086 0.000 0.910 318 V CB 2.445 34.317 31.823 0.082 0.000 1.008 318 V HN 0.304 nan 8.190 nan 0.000 0.424 319 V N 4.441 124.388 119.914 0.054 0.000 2.644 319 V HA 0.327 4.447 4.120 0.000 0.000 0.305 319 V C 1.548 177.669 176.094 0.044 0.000 1.053 319 V CA 2.082 64.410 62.300 0.047 0.000 1.186 319 V CB 0.251 32.095 31.823 0.035 0.000 0.895 319 V HN 1.421 nan 8.190 nan 0.000 0.490 320 G N 3.094 111.920 108.800 0.043 0.000 2.225 320 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 320 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 320 G C 0.374 175.293 174.900 0.033 0.000 0.988 320 G CA 0.418 45.538 45.100 0.034 0.000 0.625 320 G HN 0.830 nan 8.290 nan 0.000 0.527 321 Q N 0.437 120.264 119.800 0.045 0.000 2.364 321 Q HA 0.512 4.853 4.340 0.000 0.000 0.267 321 Q C 0.310 176.322 176.000 0.019 0.000 0.999 321 Q CA -0.338 55.486 55.803 0.036 0.000 0.886 321 Q CB 0.288 29.070 28.738 0.073 0.000 1.243 321 Q HN 0.452 nan 8.270 nan 0.000 0.415 322 L N 5.018 126.230 121.223 -0.019 0.000 2.319 322 L HA 0.354 4.694 4.340 0.000 0.000 0.280 322 L C -0.255 176.565 176.870 -0.083 0.000 1.099 322 L CA -0.520 54.299 54.840 -0.035 0.000 0.828 322 L CB 0.867 42.899 42.059 -0.045 0.000 1.150 322 L HN 0.514 nan 8.230 nan 0.000 0.442 323 V N 1.030 120.915 119.914 -0.049 0.000 3.130 323 V HA 0.640 4.760 4.120 0.000 0.000 0.310 323 V C -0.956 175.125 176.094 -0.020 0.000 1.158 323 V CA -0.829 61.423 62.300 -0.079 0.000 1.029 323 V CB 2.134 33.972 31.823 0.025 0.000 1.057 323 V HN 0.759 nan 8.190 nan 0.000 0.436 324 Q N 0.629 120.417 119.800 -0.019 0.000 2.347 324 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 324 Q C -1.153 175.046 176.000 0.332 0.000 1.064 324 Q CA -0.453 55.419 55.803 0.116 0.000 0.800 324 Q CB 3.055 31.814 28.738 0.034 0.000 1.304 324 Q HN 0.894 nan 8.270 nan 0.000 0.438 325 E N 2.171 122.607 120.200 0.394 0.000 2.283 325 E HA 0.161 4.511 4.350 0.000 0.000 0.278 325 E C -0.664 176.222 176.600 0.476 0.000 1.027 325 E CA -0.486 56.172 56.400 0.429 0.000 0.843 325 E CB 0.969 30.853 29.700 0.306 0.000 1.062 325 E HN 0.351 nan 8.360 nan 0.000 0.401 326 R N 2.893 123.531 120.500 0.230 0.000 2.538 326 R HA 0.035 4.375 4.340 0.000 0.000 0.282 326 R C -0.643 175.524 176.300 -0.221 0.000 1.009 326 R CA -0.275 55.602 56.100 -0.371 0.000 1.063 326 R CB 0.510 30.521 30.300 -0.481 0.000 0.945 326 R HN 0.331 nan 8.270 nan 0.000 0.414 327 V N 5.402 125.036 119.914 -0.467 0.000 2.521 327 V HA -0.028 4.092 4.120 0.000 0.000 0.286 327 V C 1.420 177.307 176.094 -0.345 0.000 1.034 327 V CA 0.648 62.679 62.300 -0.448 0.000 1.045 327 V CB 0.901 32.398 31.823 -0.544 0.000 0.974 327 V HN 1.059 nan 8.190 nan 0.000 0.480 328 A N 6.177 128.821 122.820 -0.292 0.000 1.828 328 A HA -0.048 4.272 4.320 0.000 0.000 0.215 328 A C 1.390 178.722 177.584 -0.419 0.000 1.203 328 A CA 1.204 52.904 52.037 -0.561 0.000 0.614 328 A CB -0.117 18.456 19.000 -0.712 0.000 0.844 328 A HN 0.759 nan 8.150 nan 0.000 0.445 329 R N 0.428 120.772 120.500 -0.260 0.000 2.587 329 R HA 0.286 4.626 4.340 0.000 0.000 0.283 329 R C -2.796 173.422 176.300 -0.137 0.000 1.472 329 R CA -1.550 54.447 56.100 -0.170 0.000 1.578 329 R CB 0.731 30.970 30.300 -0.102 0.000 1.130 329 R HN 0.408 nan 8.270 nan 0.000 0.602 330 P HA 0.077 nan 4.420 nan 0.000 0.268 330 P C -0.166 177.075 177.300 -0.098 0.000 1.204 330 P CA -0.097 62.915 63.100 -0.147 0.000 0.768 330 P CB 1.041 32.629 31.700 -0.187 0.000 0.842 331 A N 3.113 125.888 122.820 -0.076 0.000 2.386 331 A HA 0.218 4.538 4.320 0.000 0.000 0.246 331 A C 0.753 178.307 177.584 -0.050 0.000 1.089 331 A CA -0.247 51.758 52.037 -0.053 0.000 0.790 331 A CB -0.253 18.723 19.000 -0.039 0.000 1.042 331 A HN 0.591 nan 8.150 nan 0.000 0.497 332 S N -0.101 115.576 115.700 -0.038 0.000 2.544 332 S HA 0.268 4.738 4.470 0.000 0.000 0.290 332 S C 0.676 175.258 174.600 -0.031 0.000 1.276 332 S CA 0.470 58.650 58.200 -0.032 0.000 1.075 332 S CB -0.951 62.234 63.200 -0.024 0.000 0.849 332 S HN 1.189 nan 8.310 nan 0.000 0.494 333 L N 2.061 123.265 121.223 -0.032 0.000 4.089 333 L HA -0.192 4.148 4.340 0.000 0.000 0.408 333 L C 0.109 176.958 176.870 -0.035 0.000 1.184 333 L CA 0.360 55.183 54.840 -0.029 0.000 0.947 333 L CB -1.366 40.679 42.059 -0.022 0.000 2.066 333 L HN 0.561 nan 8.230 nan 0.000 0.851 334 R N -0.221 120.252 120.500 -0.045 0.000 2.778 334 R HA 0.667 5.008 4.340 0.000 0.000 0.277 334 R C -2.192 174.068 176.300 -0.066 0.000 0.977 334 R CA -2.208 53.860 56.100 -0.053 0.000 0.950 334 R CB 0.568 30.833 30.300 -0.058 0.000 1.165 334 R HN -0.243 nan 8.270 nan 0.000 0.474 335 P HA 0.206 nan 4.420 nan 0.000 0.269 335 P C 0.284 177.505 177.300 -0.132 0.000 1.209 335 P CA -0.227 62.840 63.100 -0.054 0.000 0.776 335 P CB 0.689 32.374 31.700 -0.026 0.000 0.876 336 R N 0.406 120.817 120.500 -0.148 0.000 2.297 336 R HA 0.177 4.517 4.340 0.000 0.000 0.197 336 R C -0.509 175.351 176.300 -0.732 0.000 0.943 336 R CA 0.315 56.161 56.100 -0.423 0.000 1.038 336 R CB -0.136 29.898 30.300 -0.445 0.000 0.957 336 R HN 0.548 nan 8.270 nan 0.000 0.484 337 W N -0.478 120.735 121.300 -0.146 0.000 2.819 337 W HA 0.390 5.050 4.660 0.000 0.000 0.337 337 W C 0.284 176.695 176.519 -0.181 0.000 1.077 337 W CA -0.854 56.410 57.345 -0.136 0.000 1.226 337 W CB 0.698 30.120 29.460 -0.062 0.000 1.419 337 W HN -0.066 nan 8.180 nan 0.000 0.502 338 H N 1.232 120.425 119.070 0.204 0.000 2.660 338 H HA 0.207 4.763 4.556 0.000 0.000 0.374 338 H C 0.149 175.518 175.328 0.068 0.000 1.291 338 H CA -0.048 56.060 56.048 0.100 0.000 1.437 338 H CB 0.752 30.569 29.762 0.092 0.000 1.509 338 H HN 0.169 nan 8.280 nan 0.000 0.614 339 K N 1.460 121.920 120.400 0.101 0.000 2.380 339 K HA 0.089 4.409 4.320 0.000 0.000 0.267 339 K C -2.193 174.410 176.600 0.005 0.000 0.990 339 K CA -1.168 55.096 56.287 -0.038 0.000 0.946 339 K CB -0.278 32.056 32.500 -0.277 0.000 0.937 339 K HN 0.339 nan 8.250 nan 0.000 0.491 340 P HA -0.069 nan 4.420 nan 0.000 0.266 340 P C -0.926 176.393 177.300 0.032 0.000 1.193 340 P CA 0.258 63.359 63.100 0.002 0.000 0.770 340 P CB 0.749 32.437 31.700 -0.020 0.000 0.836 341 S N 0.179 115.906 115.700 0.045 0.000 2.685 341 S HA 0.715 5.185 4.470 0.000 0.000 0.282 341 S C -0.871 173.758 174.600 0.049 0.000 1.159 341 S CA -0.730 57.508 58.200 0.063 0.000 0.833 341 S CB 1.221 64.472 63.200 0.085 0.000 1.151 341 S HN 0.255 nan 8.310 nan 0.000 0.485 342 T N 1.338 115.923 114.554 0.053 0.000 2.823 342 T HA 0.535 4.885 4.350 0.000 0.000 0.279 342 T C -0.429 174.305 174.700 0.057 0.000 0.998 342 T CA -0.546 61.582 62.100 0.047 0.000 0.994 342 T CB 1.377 70.268 68.868 0.039 0.000 0.960 342 T HN 0.559 nan 8.240 nan 0.000 0.448 343 V N 5.123 125.076 119.914 0.065 0.000 2.446 343 V HA 0.097 4.217 4.120 0.000 0.000 0.276 343 V C 1.289 177.416 176.094 0.056 0.000 1.030 343 V CA 0.211 62.555 62.300 0.074 0.000 1.033 343 V CB -0.120 31.760 31.823 0.096 0.000 0.993 343 V HN 0.805 nan 8.190 nan 0.000 0.477 344 L N 3.356 124.609 121.223 0.050 0.000 2.102 344 L HA 0.212 4.552 4.340 0.000 0.000 0.202 344 L C 1.125 178.018 176.870 0.037 0.000 1.076 344 L CA 0.992 55.855 54.840 0.040 0.000 0.761 344 L CB -0.038 42.042 42.059 0.035 0.000 0.921 344 L HN 0.509 nan 8.230 nan 0.000 0.444 345 K N -0.009 120.415 120.400 0.041 0.000 2.513 345 K HA 0.398 4.718 4.320 0.000 0.000 0.251 345 K C -1.406 175.216 176.600 0.037 0.000 0.939 345 K CA -0.487 55.822 56.287 0.035 0.000 0.793 345 K CB 2.518 35.037 32.500 0.032 0.000 1.241 345 K HN -0.309 nan 8.250 nan 0.000 0.431 346 V N 7.007 126.940 119.914 0.031 0.000 2.339 346 V HA 0.106 4.226 4.120 0.000 0.000 0.261 346 V C 1.285 177.390 176.094 0.018 0.000 1.058 346 V CA -0.211 62.102 62.300 0.023 0.000 0.897 346 V CB 0.526 32.359 31.823 0.017 0.000 1.052 346 V HN 0.841 nan 8.190 nan 0.000 0.480 347 L N 3.573 124.809 121.223 0.021 0.000 2.056 347 L HA 0.002 4.342 4.340 0.000 0.000 0.207 347 L C 0.940 177.820 176.870 0.017 0.000 1.078 347 L CA 1.198 56.052 54.840 0.024 0.000 0.749 347 L CB -0.178 41.901 42.059 0.034 0.000 0.901 347 L HN 0.908 nan 8.230 nan 0.000 0.433 348 N N -3.665 115.040 118.700 0.008 0.000 2.934 348 N HA 0.249 4.989 4.740 0.000 0.000 0.253 348 N C -2.547 172.948 175.510 -0.025 0.000 1.466 348 N CA -1.652 51.397 53.050 -0.002 0.000 0.858 348 N CB 0.389 38.880 38.487 0.008 0.000 1.459 348 N HN -0.392 nan 8.380 nan 0.000 0.532 349 P HA -0.061 nan 4.420 nan 0.000 0.226 349 P C 0.265 177.491 177.300 -0.124 0.000 1.146 349 P CA 1.017 64.070 63.100 -0.078 0.000 0.773 349 P CB 0.174 31.831 31.700 -0.070 0.000 0.772 350 R N -1.947 118.501 120.500 -0.087 0.000 2.476 350 R HA 0.256 4.596 4.340 0.000 0.000 0.276 350 R C -0.073 176.176 176.300 -0.085 0.000 0.941 350 R CA 0.485 56.523 56.100 -0.103 0.000 1.088 350 R CB 0.514 30.783 30.300 -0.053 0.000 1.216 350 R HN 0.150 nan 8.270 nan 0.000 0.533 351 T N 0.701 115.225 114.554 -0.050 0.000 3.032 351 T HA 0.431 4.781 4.350 0.000 0.000 0.312 351 T C -0.484 174.218 174.700 0.004 0.000 1.078 351 T CA -0.706 61.383 62.100 -0.018 0.000 1.028 351 T CB 2.428 71.304 68.868 0.013 0.000 1.091 351 T HN -0.008 nan 8.240 nan 0.000 0.457 352 V N -0.294 119.634 119.914 0.024 0.000 3.130 352 V HA 0.945 5.065 4.120 0.000 0.000 0.310 352 V C -0.970 175.156 176.094 0.053 0.000 1.158 352 V CA -1.051 61.274 62.300 0.043 0.000 1.029 352 V CB 1.931 33.791 31.823 0.062 0.000 1.057 352 V HN 0.667 nan 8.190 nan 0.000 0.436 353 V N 3.838 123.783 119.914 0.053 0.000 2.427 353 V HA 0.591 4.711 4.120 0.000 0.000 0.286 353 V C 0.109 176.238 176.094 0.058 0.000 1.034 353 V CA -0.277 62.054 62.300 0.052 0.000 0.893 353 V CB 1.133 32.982 31.823 0.044 0.000 0.982 353 V HN 0.947 nan 8.190 nan 0.000 0.452 354 I N 2.672 123.279 120.570 0.061 0.000 2.693 354 I HA 0.731 4.901 4.170 0.000 0.000 0.303 354 I C -0.969 175.178 176.117 0.051 0.000 1.025 354 I CA -1.113 60.226 61.300 0.064 0.000 1.086 354 I CB 2.000 40.049 38.000 0.081 0.000 1.268 354 I HN 0.472 nan 8.210 nan 0.000 0.440 355 L N 4.482 125.734 121.223 0.049 0.000 2.265 355 L HA 0.493 4.833 4.340 0.000 0.000 0.289 355 L C -0.369 176.534 176.870 0.055 0.000 1.033 355 L CA 0.133 54.998 54.840 0.041 0.000 0.814 355 L CB 0.555 42.635 42.059 0.035 0.000 1.203 355 L HN 0.581 nan 8.230 nan 0.000 0.423 356 D N 2.324 122.755 120.400 0.052 0.000 2.352 356 D HA -0.032 4.608 4.640 0.000 0.000 0.238 356 D C 1.270 177.643 176.300 0.121 0.000 1.286 356 D CA 0.275 54.334 54.000 0.098 0.000 0.923 356 D CB 0.304 41.144 40.800 0.066 0.000 1.146 356 D HN 0.685 nan 8.370 nan 0.000 0.471 357 H N -0.286 118.791 119.070 0.011 0.000 2.491 357 H HA -0.029 4.527 4.556 0.000 0.000 0.290 357 H C 1.319 176.653 175.328 0.009 0.000 1.050 357 H CA 0.661 56.717 56.048 0.014 0.000 1.309 357 H CB -0.348 29.428 29.762 0.022 0.000 1.392 357 H HN 0.211 nan 8.280 nan 0.000 0.554 358 L N 0.800 121.724 121.223 -0.499 0.000 2.783 358 L HA 0.238 4.578 4.340 0.000 0.000 0.236 358 L C 1.308 178.086 176.870 -0.153 0.000 1.225 358 L CA 0.387 54.994 54.840 -0.388 0.000 1.026 358 L CB 0.166 41.968 42.059 -0.428 0.000 1.314 358 L HN 0.610 nan 8.230 nan 0.000 0.489 359 G N -0.538 108.211 108.800 -0.084 0.000 2.189 359 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 359 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 359 G C 0.179 175.065 174.900 -0.024 0.000 0.975 359 G CA 0.141 45.217 45.100 -0.039 0.000 0.644 359 G HN 0.461 nan 8.290 nan 0.000 0.537 360 N N 0.791 119.476 118.700 -0.026 0.000 2.518 360 N HA 0.460 5.200 4.740 0.000 0.000 0.283 360 N C -0.223 175.289 175.510 0.004 0.000 1.119 360 N CA -0.424 52.618 53.050 -0.013 0.000 0.983 360 N CB 0.564 39.039 38.487 -0.020 0.000 1.139 360 N HN 0.212 nan 8.380 nan 0.000 0.465 361 N N 1.357 120.061 118.700 0.008 0.000 2.422 361 N HA 0.291 5.031 4.740 0.000 0.000 0.264 361 N C -0.591 174.931 175.510 0.021 0.000 1.063 361 N CA -0.041 53.019 53.050 0.018 0.000 0.959 361 N CB 0.715 39.213 38.487 0.018 0.000 1.087 361 N HN 0.275 nan 8.380 nan 0.000 0.483 362 R N 0.855 121.373 120.500 0.031 0.000 2.575 362 R HA 0.428 4.768 4.340 0.000 0.000 0.293 362 R C -0.850 175.480 176.300 0.049 0.000 0.983 362 R CA -0.671 55.451 56.100 0.037 0.000 0.887 362 R CB 1.700 32.024 30.300 0.039 0.000 1.184 362 R HN 0.373 nan 8.270 nan 0.000 0.445 363 T N 3.122 117.706 114.554 0.050 0.000 2.744 363 T HA 0.394 4.745 4.350 0.000 0.000 0.291 363 T C -0.164 174.574 174.700 0.064 0.000 0.957 363 T CA -0.553 61.581 62.100 0.057 0.000 1.002 363 T CB 0.839 69.743 68.868 0.059 0.000 0.919 363 T HN 0.405 nan 8.240 nan 0.000 0.468 364 V N 0.681 120.633 119.914 0.062 0.000 3.007 364 V HA 0.830 4.950 4.120 0.000 0.000 0.311 364 V C -0.006 176.098 176.094 0.018 0.000 1.120 364 V CA -1.138 61.200 62.300 0.064 0.000 0.980 364 V CB 1.986 33.869 31.823 0.101 0.000 1.033 364 V HN 0.701 nan 8.190 nan 0.000 0.429 365 S N 1.636 117.305 115.700 -0.052 0.000 2.565 365 S HA 0.356 4.826 4.470 0.000 0.000 0.276 365 S C 1.211 175.765 174.600 -0.077 0.000 1.326 365 S CA -0.083 57.995 58.200 -0.204 0.000 1.045 365 S CB 0.574 63.349 63.200 -0.708 0.000 0.918 365 S HN 1.307 nan 8.310 nan 0.000 0.505 366 I N 1.218 121.739 120.570 -0.081 0.000 2.567 366 I HA -0.046 4.124 4.170 0.000 0.000 0.257 366 I C 1.009 177.195 176.117 0.115 0.000 1.184 366 I CA 1.328 62.628 61.300 -0.000 0.000 1.451 366 I CB -0.299 37.543 38.000 -0.264 0.000 1.089 366 I HN 0.434 nan 8.210 nan 0.000 0.441 367 D N 1.831 122.258 120.400 0.045 0.000 2.309 367 D HA -0.108 4.532 4.640 0.000 0.000 0.212 367 D C 1.147 177.591 176.300 0.241 0.000 0.968 367 D CA 0.894 54.996 54.000 0.170 0.000 0.882 367 D CB -0.261 40.683 40.800 0.240 0.000 0.918 367 D HN 0.509 nan 8.370 nan 0.000 0.503 368 N N -0.051 118.776 118.700 0.211 0.000 2.238 368 N HA 0.148 4.889 4.740 0.000 0.000 0.222 368 N C -0.195 175.547 175.510 0.386 0.000 1.133 368 N CA 0.028 53.228 53.050 0.250 0.000 0.854 368 N CB 1.261 39.861 38.487 0.188 0.000 1.041 368 N HN 0.185 nan 8.380 nan 0.000 0.510 369 L N 0.736 122.231 121.223 0.454 0.000 2.341 369 L HA 0.484 4.824 4.340 0.000 0.000 0.267 369 L C -0.041 177.058 176.870 0.382 0.000 1.009 369 L CA -0.959 54.170 54.840 0.481 0.000 0.819 369 L CB 2.123 44.460 42.059 0.463 0.000 1.323 369 L HN -0.043 nan 8.230 nan 0.000 0.425 370 K N 1.321 121.666 120.400 -0.091 0.000 2.318 370 K HA 0.649 4.969 4.320 0.000 0.000 0.249 370 K C -2.874 173.291 176.600 -0.725 0.000 0.942 370 K CA -1.966 53.991 56.287 -0.550 0.000 0.808 370 K CB 2.001 33.909 32.500 -0.987 0.000 1.189 370 K HN 0.113 nan 8.250 nan 0.000 0.428 371 P HA 0.027 nan 4.420 nan 0.000 0.276 371 P C -0.628 176.337 177.300 -0.559 0.000 1.235 371 P CA -0.156 62.419 63.100 -0.874 0.000 0.772 371 P CB 0.758 31.841 31.700 -1.029 0.000 0.871 372 T N 2.662 116.988 114.554 -0.381 0.000 2.867 372 T HA 0.081 4.431 4.350 0.000 0.000 0.297 372 T C 0.789 175.309 174.700 -0.301 0.000 0.989 372 T CA 0.431 62.352 62.100 -0.298 0.000 1.159 372 T CB -0.260 68.499 68.868 -0.183 0.000 0.928 372 T HN 0.298 nan 8.240 nan 0.000 0.538 373 S N 2.955 118.445 115.700 -0.350 0.000 2.584 373 S HA 0.095 4.566 4.470 0.000 0.000 0.270 373 S C 0.611 174.967 174.600 -0.408 0.000 1.346 373 S CA -0.573 57.315 58.200 -0.520 0.000 1.018 373 S CB 0.072 62.786 63.200 -0.811 0.000 0.899 373 S HN 0.964 nan 8.310 nan 0.000 0.542 374 H N -0.080 118.929 119.070 -0.102 0.000 2.839 374 H HA -0.156 4.400 4.556 0.000 0.000 0.298 374 H C 0.321 175.605 175.328 -0.073 0.000 1.224 374 H CA 0.854 56.853 56.048 -0.080 0.000 1.144 374 H CB -2.263 27.452 29.762 -0.079 0.000 1.372 374 H HN 0.765 nan 8.280 nan 0.000 0.408 375 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 375 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481