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 3ccu_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 R N 0.936 121.463 120.500 0.046 0.000 2.640 2 R HA 0.333 4.673 4.340 0.000 0.000 0.270 2 R C 0.844 177.199 176.300 0.092 0.000 1.024 2 R CA 0.826 56.948 56.100 0.036 0.000 1.085 2 R CB 0.411 30.701 30.300 -0.017 0.000 0.963 2 R HN 0.919 nan 8.270 nan 0.000 0.426 3 S N 1.348 117.094 115.700 0.076 0.000 2.617 3 S HA 0.262 4.732 4.470 0.000 0.000 0.269 3 S C 1.196 175.869 174.600 0.122 0.000 1.292 3 S CA -0.362 57.880 58.200 0.070 0.000 1.010 3 S CB 1.840 65.114 63.200 0.124 0.000 0.944 3 S HN 0.675 nan 8.310 nan 0.000 0.536 4 A N 1.088 123.878 122.820 -0.051 0.000 1.972 4 A HA 0.013 4.333 4.320 0.000 0.000 0.219 4 A C 1.724 179.369 177.584 0.102 0.000 1.169 4 A CA 1.182 53.221 52.037 0.004 0.000 0.635 4 A CB -1.307 17.549 19.000 -0.240 0.000 0.810 4 A HN 0.935 nan 8.150 nan 0.000 0.446 5 Y N 1.067 121.456 120.300 0.149 0.000 2.181 5 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 5 Y C 3.090 179.042 175.900 0.087 0.000 1.146 5 Y CA 1.328 59.487 58.100 0.097 0.000 1.164 5 Y CB -0.419 38.071 38.460 0.049 0.000 0.982 5 Y HN 0.495 nan 8.280 nan 0.000 0.515 6 S N -0.358 115.458 115.700 0.193 0.000 2.420 6 S HA -0.287 4.183 4.470 0.000 0.000 0.237 6 S C 1.537 176.097 174.600 -0.066 0.000 1.023 6 S CA 1.478 59.683 58.200 0.009 0.000 0.991 6 S CB -1.056 62.069 63.200 -0.125 0.000 0.792 6 S HN 0.529 nan 8.310 nan 0.000 0.488 7 Y N 1.413 121.757 120.300 0.074 0.000 2.286 7 Y HA 0.220 4.770 4.550 0.000 0.000 0.293 7 Y C 2.289 178.249 175.900 0.099 0.000 1.124 7 Y CA 0.819 58.957 58.100 0.064 0.000 1.178 7 Y CB -0.351 38.130 38.460 0.035 0.000 1.010 7 Y HN 0.258 nan 8.280 nan 0.000 0.536 8 I N -0.350 120.386 120.570 0.278 0.000 2.202 8 I HA -0.267 3.903 4.170 0.000 0.000 0.242 8 I C 2.604 178.891 176.117 0.283 0.000 1.091 8 I CA 1.278 62.743 61.300 0.275 0.000 1.368 8 I CB -0.397 37.742 38.000 0.232 0.000 1.058 8 I HN 0.072 nan 8.210 nan 0.000 0.410 9 R N 1.312 121.921 120.500 0.181 0.000 2.080 9 R HA -0.259 4.081 4.340 0.000 0.000 0.236 9 R C 1.910 178.300 176.300 0.150 0.000 1.137 9 R CA 2.481 58.663 56.100 0.137 0.000 0.943 9 R CB -0.362 29.977 30.300 0.064 0.000 0.846 9 R HN 0.272 nan 8.270 nan 0.000 0.431 10 D N -0.649 119.804 120.400 0.088 0.000 2.178 10 D HA -0.105 4.535 4.640 0.000 0.000 0.201 10 D C 1.671 178.015 176.300 0.074 0.000 0.980 10 D CA 1.318 55.348 54.000 0.051 0.000 0.842 10 D CB 0.071 40.856 40.800 -0.025 0.000 0.948 10 D HN 0.458 nan 8.370 nan 0.000 0.472 11 A N -0.464 122.423 122.820 0.112 0.000 1.898 11 A HA -0.111 4.209 4.320 0.000 0.000 0.216 11 A C 1.656 179.208 177.584 -0.053 0.000 1.181 11 A CA 0.755 52.810 52.037 0.030 0.000 0.620 11 A CB -1.067 17.957 19.000 0.040 0.000 0.819 11 A HN 0.413 nan 8.150 nan 0.000 0.442 12 W N 0.529 121.849 121.300 0.034 0.000 2.825 12 W HA 0.084 4.744 4.660 -0.000 0.000 0.243 12 W C 1.860 178.398 176.519 0.032 0.000 1.293 12 W CA 0.906 58.272 57.345 0.036 0.000 1.403 12 W CB 0.127 29.607 29.460 0.033 0.000 1.134 12 W HN 0.288 nan 8.180 nan 0.000 0.666 13 K N -0.092 120.401 120.400 0.156 0.000 2.288 13 K HA -0.050 4.270 4.320 0.000 0.000 0.201 13 K C 0.267 176.900 176.600 0.055 0.000 1.048 13 K CA 0.755 57.103 56.287 0.103 0.000 0.956 13 K CB -0.074 32.465 32.500 0.065 0.000 0.746 13 K HN 0.007 nan 8.250 nan 0.000 0.461 14 N N 0.680 119.379 118.700 -0.001 0.000 2.752 14 N HA 0.091 4.831 4.740 0.000 0.000 0.260 14 N C -2.445 172.990 175.510 -0.125 0.000 1.562 14 N CA -0.851 52.175 53.050 -0.039 0.000 0.788 14 N CB 1.471 39.938 38.487 -0.034 0.000 1.192 14 N HN -0.019 nan 8.380 nan 0.000 0.503 15 P HA -0.017 nan 4.420 nan 0.000 0.236 15 P C 0.986 178.160 177.300 -0.209 0.000 1.172 15 P CA 0.678 63.574 63.100 -0.341 0.000 0.759 15 P CB 0.148 31.645 31.700 -0.339 0.000 0.843 16 G N -1.394 107.336 108.800 -0.117 0.000 3.044 16 G HA2 0.055 4.015 3.960 0.000 0.000 0.223 16 G HA3 0.055 4.015 3.960 0.000 0.000 0.223 16 G C 0.135 174.987 174.900 -0.080 0.000 1.123 16 G CA -0.037 45.017 45.100 -0.076 0.000 0.765 16 G HN 0.176 nan 8.290 nan 0.000 0.546 17 D N -0.328 120.016 120.400 -0.093 0.000 2.392 17 D HA 0.509 5.149 4.640 0.000 0.000 0.246 17 D C 1.102 177.345 176.300 -0.095 0.000 1.013 17 D CA 0.571 54.523 54.000 -0.080 0.000 0.993 17 D CB 1.454 42.219 40.800 -0.059 0.000 1.219 17 D HN 0.252 nan 8.370 nan 0.000 0.538 18 G N 0.402 109.157 108.800 -0.076 0.000 2.591 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.278 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.278 18 G C 0.842 175.692 174.900 -0.083 0.000 1.293 18 G CA 0.622 45.680 45.100 -0.071 0.000 0.930 18 G HN 0.558 nan 8.290 nan 0.000 0.562 19 Q N -1.073 118.684 119.800 -0.071 0.000 2.135 19 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 19 Q C 2.795 178.739 176.000 -0.092 0.000 0.981 19 Q CA 1.636 57.399 55.803 -0.068 0.000 0.856 19 Q CB -0.186 28.526 28.738 -0.044 0.000 0.902 19 Q HN 0.494 nan 8.270 nan 0.000 0.425 20 L N 0.822 121.963 121.223 -0.137 0.000 2.079 20 L HA -0.170 4.170 4.340 0.000 0.000 0.210 20 L C 2.141 178.888 176.870 -0.205 0.000 1.081 20 L CA 1.994 56.700 54.840 -0.223 0.000 0.752 20 L CB -0.864 40.949 42.059 -0.410 0.000 0.896 20 L HN 0.142 nan 8.230 nan 0.000 0.433 21 A N -0.949 121.774 122.820 -0.162 0.000 1.883 21 A HA -0.285 4.035 4.320 0.000 0.000 0.217 21 A C 2.348 179.893 177.584 -0.065 0.000 1.186 21 A CA 1.929 53.895 52.037 -0.117 0.000 0.624 21 A CB -0.695 18.241 19.000 -0.106 0.000 0.822 21 A HN 0.588 nan 8.150 nan 0.000 0.444 22 E N -0.484 119.672 120.200 -0.072 0.000 2.072 22 E HA -0.112 4.238 4.350 0.000 0.000 0.191 22 E C 1.993 178.613 176.600 0.034 0.000 0.985 22 E CA 0.732 57.112 56.400 -0.033 0.000 0.801 22 E CB -0.172 29.487 29.700 -0.069 0.000 0.750 22 E HN 0.610 nan 8.360 nan 0.000 0.452 23 L N 0.713 121.917 121.223 -0.031 0.000 1.989 23 L HA -0.273 4.067 4.340 0.000 0.000 0.211 23 L C 2.752 179.554 176.870 -0.112 0.000 1.071 23 L CA 1.262 56.072 54.840 -0.051 0.000 0.749 23 L CB -0.354 41.671 42.059 -0.055 0.000 0.890 23 L HN 0.255 nan 8.230 nan 0.000 0.431 24 Q N -1.152 118.565 119.800 -0.139 0.000 2.096 24 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 24 Q C 1.849 177.734 176.000 -0.191 0.000 0.982 24 Q CA 2.038 57.705 55.803 -0.226 0.000 0.850 24 Q CB -0.625 28.017 28.738 -0.160 0.000 0.901 24 Q HN 0.621 nan 8.270 nan 0.000 0.422 25 W N 1.855 123.025 121.300 -0.217 0.000 2.342 25 W HA -0.218 4.442 4.660 0.000 0.000 0.297 25 W C 1.958 178.360 176.519 -0.194 0.000 1.213 25 W CA 1.761 59.005 57.345 -0.168 0.000 1.251 25 W CB 0.083 29.474 29.460 -0.115 0.000 1.136 25 W HN 0.223 nan 8.180 nan 0.000 0.526 26 Q N -0.424 119.353 119.800 -0.038 0.000 2.033 26 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 26 Q C 2.338 178.106 176.000 -0.387 0.000 0.970 26 Q CA 1.332 57.017 55.803 -0.197 0.000 0.828 26 Q CB -0.452 28.279 28.738 -0.011 0.000 0.895 26 Q HN 0.254 nan 8.270 nan 0.000 0.440 27 R N 0.941 121.149 120.500 -0.486 0.000 2.083 27 R HA -0.187 4.153 4.340 0.000 0.000 0.237 27 R C 2.259 177.855 176.300 -1.175 0.000 1.137 27 R CA 1.634 57.236 56.100 -0.829 0.000 0.951 27 R CB -0.255 29.364 30.300 -1.134 0.000 0.851 27 R HN 0.348 nan 8.270 nan 0.000 0.434 28 Q N 0.382 119.503 119.800 -1.131 0.000 2.308 28 Q HA -0.227 4.113 4.340 0.000 0.000 0.209 28 Q C 2.066 177.828 176.000 -0.397 0.000 0.985 28 Q CA 1.355 56.651 55.803 -0.844 0.000 0.881 28 Q CB -0.026 28.399 28.738 -0.521 0.000 0.917 28 Q HN 0.496 nan 8.270 nan 0.000 0.443 29 Q N 0.251 119.802 119.800 -0.414 0.000 2.119 29 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 29 Q C 1.574 177.483 176.000 -0.152 0.000 0.972 29 Q CA 1.127 56.763 55.803 -0.279 0.000 0.847 29 Q CB 0.111 28.626 28.738 -0.372 0.000 0.903 29 Q HN 0.454 nan 8.270 nan 0.000 0.433 30 E N -0.523 119.572 120.200 -0.175 0.000 2.122 30 E HA -0.125 4.225 4.350 0.000 0.000 0.190 30 E C 1.617 178.294 176.600 0.129 0.000 0.977 30 E CA 0.448 56.832 56.400 -0.028 0.000 0.820 30 E CB 0.062 29.749 29.700 -0.021 0.000 0.770 30 E HN 0.368 nan 8.360 nan 0.000 0.462 31 W N 1.466 122.660 121.300 -0.177 0.000 2.355 31 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 31 W C 2.057 178.630 176.519 0.090 0.000 1.206 31 W CA 0.676 57.907 57.345 -0.190 0.000 1.284 31 W CB -0.826 28.196 29.460 -0.730 0.000 1.145 31 W HN 0.027 nan 8.180 nan 0.000 0.502 32 R N -0.024 120.706 120.500 0.383 0.000 2.200 32 R HA -0.136 4.204 4.340 0.000 0.000 0.234 32 R C 1.259 177.690 176.300 0.217 0.000 1.127 32 R CA 1.217 57.543 56.100 0.378 0.000 0.989 32 R CB -0.423 30.036 30.300 0.265 0.000 0.869 32 R HN 0.146 nan 8.270 nan 0.000 0.459 33 N N 0.457 119.252 118.700 0.158 0.000 2.280 33 N HA 0.031 4.771 4.740 0.000 0.000 0.192 33 N C -0.175 175.399 175.510 0.106 0.000 1.109 33 N CA 0.353 53.465 53.050 0.103 0.000 0.855 33 N CB 0.523 39.046 38.487 0.060 0.000 0.974 33 N HN 0.355 nan 8.380 nan 0.000 0.482 34 E N -0.501 119.787 120.200 0.146 0.000 2.302 34 E HA 0.468 4.818 4.350 0.000 0.000 0.255 34 E C 0.771 177.437 176.600 0.111 0.000 1.099 34 E CA -0.828 55.642 56.400 0.117 0.000 0.929 34 E CB 0.909 30.678 29.700 0.114 0.000 1.203 34 E HN 0.055 nan 8.360 nan 0.000 0.459 35 G N -0.423 108.423 108.800 0.075 0.000 2.485 35 G HA2 0.246 4.206 3.960 0.000 0.000 0.260 35 G HA3 0.246 4.206 3.960 0.000 0.000 0.260 35 G C 0.564 175.503 174.900 0.065 0.000 1.459 35 G CA 0.359 45.493 45.100 0.057 0.000 1.060 35 G HN 0.499 nan 8.290 nan 0.000 0.546 36 A N -1.930 120.908 122.820 0.031 0.000 1.903 36 A HA 0.433 4.753 4.320 0.000 0.000 0.213 36 A C 0.597 178.194 177.584 0.021 0.000 1.185 36 A CA 0.989 53.038 52.037 0.020 0.000 0.628 36 A CB 0.004 19.002 19.000 -0.004 0.000 0.830 36 A HN 0.610 nan 8.150 nan 0.000 0.446 37 V N 1.848 121.766 119.914 0.008 0.000 2.419 37 V HA 0.348 4.468 4.120 0.000 0.000 0.287 37 V C -1.430 174.679 176.094 0.024 0.000 1.017 37 V CA -0.761 61.549 62.300 0.016 0.000 0.844 37 V CB 1.451 33.265 31.823 -0.015 0.000 1.011 37 V HN 0.318 nan 8.190 nan 0.000 0.429 38 E N 3.769 123.986 120.200 0.030 0.000 2.114 38 E HA 0.343 4.693 4.350 0.000 0.000 0.266 38 E C -0.124 176.511 176.600 0.058 0.000 0.896 38 E CA -0.640 55.778 56.400 0.029 0.000 0.750 38 E CB 2.141 31.833 29.700 -0.014 0.000 1.121 38 E HN 0.596 nan 8.360 nan 0.000 0.413 39 R N 3.849 124.429 120.500 0.133 0.000 2.537 39 R HA 0.246 4.586 4.340 0.000 0.000 0.280 39 R C 0.124 176.457 176.300 0.054 0.000 1.058 39 R CA -0.013 56.173 56.100 0.144 0.000 1.057 39 R CB 0.189 30.628 30.300 0.231 0.000 0.973 39 R HN 0.575 nan 8.270 nan 0.000 0.438 40 I N 0.273 120.851 120.570 0.014 0.000 2.608 40 I HA 0.320 4.490 4.170 0.000 0.000 0.295 40 I C 0.414 176.539 176.117 0.013 0.000 1.049 40 I CA -0.925 60.379 61.300 0.006 0.000 1.063 40 I CB 2.386 40.371 38.000 -0.025 0.000 1.248 40 I HN 0.678 nan 8.210 nan 0.000 0.424 41 E N 2.654 122.871 120.200 0.029 0.000 2.077 41 E HA -0.022 4.328 4.350 0.000 0.000 0.193 41 E C 0.080 176.711 176.600 0.053 0.000 0.989 41 E CA 1.135 57.560 56.400 0.042 0.000 0.800 41 E CB 0.380 30.107 29.700 0.045 0.000 0.746 41 E HN 0.466 nan 8.360 nan 0.000 0.452 42 R N 0.292 120.813 120.500 0.035 0.000 2.686 42 R HA 0.386 4.726 4.340 0.000 0.000 0.286 42 R C -2.634 173.641 176.300 -0.042 0.000 0.969 42 R CA -2.388 53.721 56.100 0.016 0.000 0.898 42 R CB 1.110 31.435 30.300 0.041 0.000 1.183 42 R HN -0.062 nan 8.270 nan 0.000 0.456 43 P HA 0.150 nan 4.420 nan 0.000 0.271 43 P C 0.359 177.629 177.300 -0.050 0.000 1.216 43 P CA -0.011 63.004 63.100 -0.142 0.000 0.776 43 P CB 0.668 32.141 31.700 -0.377 0.000 0.881 44 T N 1.582 116.153 114.554 0.027 0.000 2.995 44 T HA -0.024 4.326 4.350 0.000 0.000 0.269 44 T C 0.626 175.310 174.700 -0.027 0.000 1.091 44 T CA 1.104 63.250 62.100 0.077 0.000 1.128 44 T CB -0.174 68.800 68.868 0.177 0.000 0.891 44 T HN 0.336 nan 8.240 nan 0.000 0.492 45 R N 0.977 121.350 120.500 -0.212 0.000 2.494 45 R HA 0.398 4.738 4.340 0.000 0.000 0.284 45 R C 0.711 176.768 176.300 -0.405 0.000 1.525 45 R CA -0.230 55.611 56.100 -0.431 0.000 1.460 45 R CB 0.512 30.285 30.300 -0.877 0.000 1.134 45 R HN 0.170 nan 8.270 nan 0.000 0.592 46 L N 1.961 123.067 121.223 -0.197 0.000 2.013 46 L HA -0.300 4.040 4.340 0.000 0.000 0.212 46 L C 2.076 178.806 176.870 -0.233 0.000 1.073 46 L CA 2.093 56.831 54.840 -0.170 0.000 0.753 46 L CB -0.138 41.948 42.059 0.045 0.000 0.890 46 L HN 0.687 nan 8.230 nan 0.000 0.432 47 D N -0.217 120.084 120.400 -0.165 0.000 2.092 47 D HA -0.319 4.321 4.640 0.000 0.000 0.193 47 D C 1.978 178.120 176.300 -0.264 0.000 0.994 47 D CA 1.631 55.511 54.000 -0.199 0.000 0.828 47 D CB -0.263 40.512 40.800 -0.042 0.000 0.963 47 D HN 0.146 nan 8.370 nan 0.000 0.450 48 K N 1.137 121.321 120.400 -0.360 0.000 2.057 48 K HA 0.000 4.320 4.320 0.000 0.000 0.206 48 K C 2.248 178.602 176.600 -0.410 0.000 1.050 48 K CA 1.666 57.692 56.287 -0.434 0.000 0.935 48 K CB -0.611 31.452 32.500 -0.728 0.000 0.715 48 K HN 0.186 nan 8.250 nan 0.000 0.439 49 A N 1.068 123.587 122.820 -0.502 0.000 1.851 49 A HA -0.207 4.113 4.320 0.000 0.000 0.216 49 A C 2.140 179.697 177.584 -0.045 0.000 1.195 49 A CA 1.946 53.820 52.037 -0.272 0.000 0.622 49 A CB -0.599 18.113 19.000 -0.481 0.000 0.831 49 A HN 0.357 nan 8.150 nan 0.000 0.444 50 R N -0.767 119.694 120.500 -0.065 0.000 2.081 50 R HA -0.101 4.239 4.340 0.000 0.000 0.235 50 R C 2.605 178.872 176.300 -0.055 0.000 1.131 50 R CA 1.399 57.495 56.100 -0.007 0.000 0.960 50 R CB -0.527 29.667 30.300 -0.177 0.000 0.856 50 R HN 0.537 nan 8.270 nan 0.000 0.436 51 S N 0.812 116.445 115.700 -0.110 0.000 2.383 51 S HA -0.180 4.290 4.470 0.000 0.000 0.229 51 S C 1.808 176.391 174.600 -0.028 0.000 1.030 51 S CA 1.344 59.497 58.200 -0.079 0.000 1.002 51 S CB 0.040 63.181 63.200 -0.099 0.000 0.829 51 S HN 0.351 nan 8.310 nan 0.000 0.467 52 Q N -1.062 118.733 119.800 -0.010 0.000 2.389 52 Q HA 0.208 4.548 4.340 0.000 0.000 0.204 52 Q C 1.443 177.492 176.000 0.080 0.000 0.944 52 Q CA 0.636 56.464 55.803 0.042 0.000 0.908 52 Q CB 0.345 29.125 28.738 0.070 0.000 1.002 52 Q HN 0.692 nan 8.270 nan 0.000 0.493 53 G N -0.371 108.479 108.800 0.084 0.000 2.672 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.197 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.197 53 G C -0.346 174.606 174.900 0.086 0.000 0.995 53 G CA -0.473 44.684 45.100 0.096 0.000 0.754 53 G HN 0.312 nan 8.290 nan 0.000 0.505 54 Y N 2.367 122.654 120.300 -0.023 0.000 2.683 54 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 54 Y C 0.293 176.163 175.900 -0.051 0.000 1.245 54 Y CA 0.690 58.767 58.100 -0.038 0.000 1.485 54 Y CB 0.526 38.965 38.460 -0.036 0.000 1.328 54 Y HN 0.095 nan 8.280 nan 0.000 0.603 55 K N 3.830 123.675 120.400 -0.925 0.000 2.525 55 K HA 0.574 4.894 4.320 0.000 0.000 0.254 55 K C -1.436 174.596 176.600 -0.946 0.000 0.934 55 K CA -0.815 55.046 56.287 -0.710 0.000 0.802 55 K CB 1.903 34.195 32.500 -0.348 0.000 1.295 55 K HN 0.693 nan 8.250 nan 0.000 0.433 56 A N 3.464 125.946 122.820 -0.563 0.000 2.906 56 A HA 0.161 4.481 4.320 0.000 0.000 0.289 56 A C -0.214 177.235 177.584 -0.225 0.000 1.675 56 A CA 0.531 52.383 52.037 -0.309 0.000 1.372 56 A CB -0.420 18.532 19.000 -0.081 0.000 1.091 56 A HN 0.631 nan 8.150 nan 0.000 0.579 57 K N 0.908 121.151 120.400 -0.261 0.000 2.522 57 K HA 0.376 4.696 4.320 0.000 0.000 0.275 57 K C -0.785 175.686 176.600 -0.214 0.000 1.006 57 K CA -0.696 55.465 56.287 -0.210 0.000 0.890 57 K CB 1.324 33.691 32.500 -0.223 0.000 1.475 57 K HN 0.619 nan 8.250 nan 0.000 0.441 58 Q N 0.224 119.874 119.800 -0.250 0.000 2.297 58 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 58 Q C 0.485 176.233 176.000 -0.421 0.000 1.006 58 Q CA 1.074 56.679 55.803 -0.330 0.000 0.896 58 Q CB 1.042 29.501 28.738 -0.465 0.000 1.186 58 Q HN 0.922 nan 8.270 nan 0.000 0.392 59 G N 1.329 109.974 108.800 -0.257 0.000 2.195 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 59 G C -0.085 174.725 174.900 -0.150 0.000 0.990 59 G CA -0.276 44.719 45.100 -0.175 0.000 0.639 59 G HN 0.479 nan 8.290 nan 0.000 0.514 60 V N 1.687 121.505 119.914 -0.160 0.000 2.383 60 V HA 0.727 4.847 4.120 0.000 0.000 0.275 60 V C 0.147 176.191 176.094 -0.084 0.000 1.036 60 V CA -0.424 61.797 62.300 -0.132 0.000 0.889 60 V CB 1.315 33.022 31.823 -0.194 0.000 0.985 60 V HN 0.283 nan 8.190 nan 0.000 0.459 61 I N 5.016 125.521 120.570 -0.108 0.000 2.646 61 I HA 0.634 4.804 4.170 0.000 0.000 0.299 61 I C -0.311 175.726 176.117 -0.133 0.000 1.036 61 I CA -0.417 60.789 61.300 -0.157 0.000 1.074 61 I CB 2.328 40.111 38.000 -0.362 0.000 1.258 61 I HN 0.298 nan 8.210 nan 0.000 0.430 62 V N 3.539 123.387 119.914 -0.109 0.000 2.823 62 V HA 0.960 5.080 4.120 0.000 0.000 0.312 62 V C -0.596 175.433 176.094 -0.109 0.000 1.072 62 V CA -0.726 61.516 62.300 -0.097 0.000 0.937 62 V CB 1.743 33.532 31.823 -0.057 0.000 1.013 62 V HN 0.863 nan 8.190 nan 0.000 0.430 63 A N 3.460 126.222 122.820 -0.097 0.000 2.488 63 A HA 0.757 5.077 4.320 0.000 0.000 0.295 63 A C -0.801 176.740 177.584 -0.072 0.000 1.045 63 A CA -0.718 51.309 52.037 -0.018 0.000 0.703 63 A CB 1.546 20.642 19.000 0.161 0.000 1.271 63 A HN 0.808 nan 8.150 nan 0.000 0.400 64 R N 1.831 122.267 120.500 -0.106 0.000 2.308 64 R HA 0.638 4.978 4.340 0.000 0.000 0.305 64 R C -1.351 174.920 176.300 -0.048 0.000 1.053 64 R CA -0.145 55.855 56.100 -0.167 0.000 0.957 64 R CB 0.903 30.982 30.300 -0.369 0.000 1.022 64 R HN 0.501 nan 8.270 nan 0.000 0.461 65 V N 3.371 123.288 119.914 0.005 0.000 2.656 65 V HA 0.332 4.452 4.120 0.000 0.000 0.307 65 V C -0.540 175.592 176.094 0.062 0.000 1.051 65 V CA -0.801 61.524 62.300 0.041 0.000 0.893 65 V CB 1.924 33.753 31.823 0.011 0.000 0.999 65 V HN 0.943 nan 8.190 nan 0.000 0.426 66 S N 3.765 119.460 115.700 -0.009 0.000 2.456 66 S HA 0.842 5.312 4.470 0.000 0.000 0.316 66 S C -0.884 173.603 174.600 -0.188 0.000 1.089 66 S CA -0.594 57.454 58.200 -0.253 0.000 1.101 66 S CB 1.550 64.477 63.200 -0.456 0.000 0.995 66 S HN 0.459 nan 8.310 nan 0.000 0.468 67 V N 3.976 123.776 119.914 -0.189 0.000 2.715 67 V HA 0.618 4.738 4.120 0.000 0.000 0.310 67 V C 0.336 176.339 176.094 -0.152 0.000 1.054 67 V CA -1.191 61.035 62.300 -0.123 0.000 0.928 67 V CB 1.823 33.604 31.823 -0.069 0.000 1.007 67 V HN 1.064 nan 8.190 nan 0.000 0.437 68 R N 2.947 123.380 120.500 -0.111 0.000 2.679 68 R HA 0.240 4.580 4.340 0.000 0.000 0.268 68 R C -0.449 175.806 176.300 -0.075 0.000 1.044 68 R CA -0.060 55.980 56.100 -0.101 0.000 1.105 68 R CB 0.051 30.311 30.300 -0.066 0.000 0.989 68 R HN 0.672 nan 8.270 nan 0.000 0.447 69 K N 0.852 121.210 120.400 -0.071 0.000 2.126 69 K HA 0.485 4.805 4.320 0.000 0.000 0.257 69 K C 0.135 176.722 176.600 -0.021 0.000 1.007 69 K CA 0.532 56.796 56.287 -0.039 0.000 0.928 69 K CB 0.775 33.255 32.500 -0.033 0.000 1.013 69 K HN 0.940 nan 8.250 nan 0.000 0.473 70 G N 0.290 109.085 108.800 -0.007 0.000 2.566 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.599 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.599 70 G C -0.123 174.777 174.900 -0.001 0.000 1.292 70 G CA -0.369 44.729 45.100 -0.003 0.000 0.922 70 G HN 0.699 nan 8.290 nan 0.000 0.514 71 S N -0.064 115.637 115.700 0.001 0.000 2.587 71 S HA 0.714 5.184 4.470 0.000 0.000 0.252 71 S C 1.157 175.757 174.600 -0.000 0.000 1.282 71 S CA 0.921 59.122 58.200 0.002 0.000 0.977 71 S CB 0.333 63.536 63.200 0.005 0.000 1.015 71 S HN 2.479 nan 8.310 nan 0.000 0.557 72 A N 0.054 122.875 122.820 0.002 0.000 2.371 72 A HA 0.551 4.871 4.320 0.000 0.000 0.257 72 A C 0.075 177.660 177.584 0.001 0.000 1.089 72 A CA -0.548 51.490 52.037 0.001 0.000 0.794 72 A CB -0.203 18.800 19.000 0.004 0.000 1.029 72 A HN 0.641 nan 8.150 nan 0.000 0.488 73 R N 1.097 121.596 120.500 -0.002 0.000 2.870 73 R HA 0.282 4.622 4.340 0.000 0.000 0.254 73 R C -0.440 175.860 176.300 0.001 0.000 1.392 73 R CA 0.004 56.102 56.100 -0.002 0.000 1.322 73 R CB -0.088 30.209 30.300 -0.006 0.000 1.205 73 R HN 0.573 nan 8.270 nan 0.000 0.597 74 K N 1.323 121.725 120.400 0.004 0.000 2.183 74 K HA 0.317 4.637 4.320 0.000 0.000 0.274 74 K C -0.449 176.155 176.600 0.007 0.000 1.009 74 K CA -0.453 55.839 56.287 0.008 0.000 0.888 74 K CB 0.776 33.285 32.500 0.015 0.000 1.078 74 K HN 0.238 nan 8.250 nan 0.000 0.459 75 R N 3.133 123.637 120.500 0.007 0.000 2.308 75 R HA 0.221 4.561 4.340 0.000 0.000 0.305 75 R C -0.029 176.274 176.300 0.005 0.000 1.053 75 R CA -0.673 55.427 56.100 -0.001 0.000 0.957 75 R CB 0.993 31.291 30.300 -0.003 0.000 1.022 75 R HN 0.560 nan 8.270 nan 0.000 0.461 76 R N 3.328 123.817 120.500 -0.018 0.000 2.590 76 R HA -0.035 4.305 4.340 0.000 0.000 0.274 76 R C 0.274 176.528 176.300 -0.077 0.000 1.061 76 R CA -0.370 55.707 56.100 -0.039 0.000 1.081 76 R CB 0.493 30.728 30.300 -0.108 0.000 0.984 76 R HN 0.684 nan 8.270 nan 0.000 0.448 77 H N 2.705 121.775 119.070 -0.001 0.000 3.064 77 H HA -0.040 4.516 4.556 0.000 0.000 0.329 77 H C -0.709 174.618 175.328 -0.001 0.000 1.020 77 H CA 0.514 56.562 56.048 -0.001 0.000 1.402 77 H CB 0.568 30.330 29.762 -0.001 0.000 1.379 77 H HN 0.577 nan 8.280 nan 0.000 0.594 78 K N 2.140 122.554 120.400 0.022 0.000 2.498 78 K HA 0.474 4.794 4.320 0.000 0.000 0.207 78 K C -0.369 176.258 176.600 0.045 0.000 1.033 78 K CA 0.134 56.412 56.287 -0.015 0.000 1.138 78 K CB 0.785 33.276 32.500 -0.015 0.000 0.860 78 K HN 0.746 nan 8.250 nan 0.000 0.490 79 A N -0.358 122.540 122.820 0.130 0.000 2.557 79 A HA 0.627 4.947 4.320 0.000 0.000 0.292 79 A C -0.676 177.001 177.584 0.156 0.000 1.139 79 A CA -0.630 51.474 52.037 0.111 0.000 0.665 79 A CB 0.230 19.268 19.000 0.064 0.000 1.285 79 A HN 0.151 nan 8.150 nan 0.000 0.433 80 G N -0.083 108.761 108.800 0.074 0.000 2.272 80 G HA2 0.466 4.426 3.960 0.000 0.000 0.247 80 G HA3 0.466 4.426 3.960 0.000 0.000 0.247 80 G C -0.280 174.601 174.900 -0.032 0.000 1.272 80 G CA 0.315 45.433 45.100 0.030 0.000 0.921 80 G HN 0.613 nan 8.290 nan 0.000 0.495 81 R N 0.391 120.816 120.500 -0.125 0.000 2.564 81 R HA 0.300 4.640 4.340 0.000 0.000 0.284 81 R C 0.313 176.507 176.300 -0.177 0.000 1.031 81 R CA -0.899 55.076 56.100 -0.208 0.000 0.904 81 R CB 1.311 31.329 30.300 -0.470 0.000 1.199 81 R HN 0.827 nan 8.270 nan 0.000 0.443 82 R N 1.093 121.524 120.500 -0.114 0.000 2.641 82 R HA 0.162 4.502 4.340 0.000 0.000 0.269 82 R C 0.734 176.977 176.300 -0.095 0.000 1.074 82 R CA 0.316 56.367 56.100 -0.081 0.000 1.133 82 R CB 0.434 30.703 30.300 -0.051 0.000 1.029 82 R HN 0.786 nan 8.270 nan 0.000 0.488 83 S N 0.998 116.658 115.700 -0.066 0.000 2.400 83 S HA -0.257 4.213 4.470 0.000 0.000 0.234 83 S C 1.616 176.186 174.600 -0.049 0.000 1.049 83 S CA 1.273 59.441 58.200 -0.053 0.000 1.039 83 S CB -0.264 62.920 63.200 -0.027 0.000 0.856 83 S HN 0.661 nan 8.310 nan 0.000 0.465 84 K N 1.013 121.387 120.400 -0.044 0.000 2.147 84 K HA 0.052 4.372 4.320 0.000 0.000 0.205 84 K C 1.566 178.141 176.600 -0.041 0.000 1.049 84 K CA 0.839 57.105 56.287 -0.034 0.000 0.936 84 K CB -0.166 32.317 32.500 -0.027 0.000 0.722 84 K HN 0.361 nan 8.250 nan 0.000 0.446 85 R N 0.397 120.855 120.500 -0.070 0.000 2.388 85 R HA 0.116 4.456 4.340 0.000 0.000 0.247 85 R C 1.097 177.324 176.300 -0.122 0.000 0.931 85 R CA 0.125 56.178 56.100 -0.078 0.000 1.082 85 R CB 0.256 30.509 30.300 -0.080 0.000 1.135 85 R HN 0.314 nan 8.270 nan 0.000 0.525 86 Q N 0.180 119.899 119.800 -0.135 0.000 2.320 86 Q HA 0.144 4.484 4.340 0.000 0.000 0.201 86 Q C 0.665 176.706 176.000 0.069 0.000 0.910 86 Q CA -0.039 55.686 55.803 -0.131 0.000 0.946 86 Q CB 0.809 29.465 28.738 -0.137 0.000 1.062 86 Q HN 0.196 nan 8.270 nan 0.000 0.503 87 G N -0.318 108.502 108.800 0.034 0.000 2.527 87 G HA2 0.288 4.248 3.960 0.000 0.000 0.248 87 G HA3 0.288 4.248 3.960 0.000 0.000 0.248 87 G C 0.439 175.375 174.900 0.060 0.000 1.231 87 G CA -0.292 44.834 45.100 0.044 0.000 0.838 87 G HN 0.084 nan 8.290 nan 0.000 0.570 88 V N 0.180 120.122 119.914 0.046 0.000 3.359 88 V HA -0.002 4.118 4.120 0.000 0.000 0.204 88 V C 2.584 178.692 176.094 0.023 0.000 1.410 88 V CA 1.242 63.564 62.300 0.037 0.000 1.303 88 V CB -0.289 31.555 31.823 0.036 0.000 1.198 88 V HN 0.665 nan 8.190 nan 0.000 0.531 89 T N 0.829 115.395 114.554 0.020 0.000 2.746 89 T HA -0.139 4.211 4.350 0.000 0.000 0.267 89 T C 1.687 176.394 174.700 0.013 0.000 1.039 89 T CA 1.602 63.711 62.100 0.014 0.000 1.142 89 T CB -0.169 68.708 68.868 0.013 0.000 0.866 89 T HN 0.300 nan 8.240 nan 0.000 0.444 90 R N 0.114 120.622 120.500 0.014 0.000 2.359 90 R HA 0.325 4.665 4.340 0.000 0.000 0.231 90 R C -0.025 176.281 176.300 0.011 0.000 0.913 90 R CA -0.100 56.007 56.100 0.011 0.000 1.075 90 R CB 0.014 30.320 30.300 0.011 0.000 1.087 90 R HN 0.383 nan 8.270 nan 0.000 0.515 91 I N 2.036 122.613 120.570 0.012 0.000 2.416 91 I HA 0.025 4.195 4.170 0.000 0.000 0.288 91 I C 0.668 176.790 176.117 0.009 0.000 1.051 91 I CA 0.141 61.448 61.300 0.011 0.000 1.375 91 I CB 1.182 39.190 38.000 0.013 0.000 1.407 91 I HN 0.059 nan 8.210 nan 0.000 0.516 92 T N 3.955 118.513 114.554 0.007 0.000 2.932 92 T HA 0.554 4.904 4.350 0.000 0.000 0.289 92 T C -0.031 174.672 174.700 0.005 0.000 1.039 92 T CA -1.205 60.899 62.100 0.006 0.000 1.024 92 T CB 1.621 70.493 68.868 0.007 0.000 1.090 92 T HN 0.380 nan 8.240 nan 0.000 0.496 93 R N 0.916 121.417 120.500 0.003 0.000 2.560 93 R HA 0.352 4.692 4.340 0.000 0.000 0.270 93 R C 1.063 177.364 176.300 0.002 0.000 1.074 93 R CA -0.630 55.471 56.100 0.002 0.000 1.140 93 R CB 0.836 31.136 30.300 -0.001 0.000 1.073 93 R HN 0.736 nan 8.270 nan 0.000 0.527 94 R N 0.691 121.192 120.500 0.002 0.000 2.299 94 R HA 0.056 4.396 4.340 0.000 0.000 0.197 94 R C 0.197 176.496 176.300 -0.002 0.000 0.971 94 R CA 0.644 56.745 56.100 0.001 0.000 1.030 94 R CB 0.219 30.521 30.300 0.003 0.000 0.932 94 R HN 0.267 nan 8.270 nan 0.000 0.477 95 K N 2.191 122.588 120.400 -0.005 0.000 2.206 95 K HA 0.064 4.384 4.320 0.000 0.000 0.264 95 K C -0.687 175.901 176.600 -0.020 0.000 0.967 95 K CA -0.653 55.625 56.287 -0.014 0.000 0.844 95 K CB 1.345 33.837 32.500 -0.015 0.000 1.099 95 K HN 0.037 nan 8.250 nan 0.000 0.441 96 D N 2.817 123.202 120.400 -0.026 0.000 2.357 96 D HA -0.014 4.626 4.640 0.000 0.000 0.242 96 D C 1.218 177.483 176.300 -0.058 0.000 1.153 96 D CA -0.211 53.772 54.000 -0.028 0.000 0.918 96 D CB 0.890 41.680 40.800 -0.018 0.000 1.181 96 D HN 0.413 nan 8.370 nan 0.000 0.435 97 I N 0.018 120.560 120.570 -0.047 0.000 2.315 97 I HA -0.338 3.832 4.170 0.000 0.000 0.251 97 I C 2.634 178.611 176.117 -0.232 0.000 1.125 97 I CA 1.404 62.658 61.300 -0.075 0.000 1.392 97 I CB -0.360 37.643 38.000 0.005 0.000 1.065 97 I HN 0.542 nan 8.210 nan 0.000 0.424 98 Q N 1.106 120.694 119.800 -0.353 0.000 2.124 98 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 98 Q C 2.305 178.081 176.000 -0.373 0.000 0.977 98 Q CA 1.585 56.970 55.803 -0.698 0.000 0.850 98 Q CB -0.011 28.468 28.738 -0.432 0.000 0.901 98 Q HN 0.330 nan 8.270 nan 0.000 0.429 99 R N -0.822 119.552 120.500 -0.210 0.000 2.148 99 R HA -0.043 4.297 4.340 0.000 0.000 0.223 99 R C 2.039 178.260 176.300 -0.132 0.000 1.088 99 R CA 0.973 56.985 56.100 -0.147 0.000 0.985 99 R CB 0.159 30.403 30.300 -0.093 0.000 0.880 99 R HN 0.166 nan 8.270 nan 0.000 0.451 100 V N 0.227 120.066 119.914 -0.124 0.000 2.379 100 V HA -0.151 3.969 4.120 0.000 0.000 0.245 100 V C 2.308 178.345 176.094 -0.095 0.000 1.044 100 V CA 1.822 64.071 62.300 -0.084 0.000 1.036 100 V CB -0.657 31.127 31.823 -0.065 0.000 0.664 100 V HN 0.436 nan 8.190 nan 0.000 0.453 101 A N -0.219 122.514 122.820 -0.144 0.000 1.933 101 A HA -0.233 4.087 4.320 0.000 0.000 0.218 101 A C 2.190 179.708 177.584 -0.110 0.000 1.175 101 A CA 1.829 53.793 52.037 -0.123 0.000 0.628 101 A CB -0.454 18.445 19.000 -0.168 0.000 0.814 101 A HN 0.618 nan 8.150 nan 0.000 0.444 102 E N -0.380 119.730 120.200 -0.151 0.000 2.110 102 E HA -0.187 4.163 4.350 0.000 0.000 0.193 102 E C 1.980 178.486 176.600 -0.156 0.000 0.988 102 E CA 1.260 57.574 56.400 -0.144 0.000 0.804 102 E CB -0.142 29.460 29.700 -0.163 0.000 0.745 102 E HN 0.732 nan 8.360 nan 0.000 0.458 103 E N 0.528 120.633 120.200 -0.158 0.000 2.072 103 E HA -0.113 4.237 4.350 0.000 0.000 0.190 103 E C 2.158 178.760 176.600 0.003 0.000 0.982 103 E CA 0.485 56.788 56.400 -0.161 0.000 0.803 103 E CB 0.001 29.666 29.700 -0.057 0.000 0.755 103 E HN 0.124 nan 8.360 nan 0.000 0.453 104 R N 0.558 121.062 120.500 0.006 0.000 2.096 104 R HA -0.110 4.230 4.340 0.000 0.000 0.235 104 R C 2.304 178.624 176.300 0.034 0.000 1.127 104 R CA 1.111 57.227 56.100 0.027 0.000 0.968 104 R CB -0.225 30.075 30.300 -0.000 0.000 0.861 104 R HN 0.094 nan 8.270 nan 0.000 0.440 105 A N 0.130 122.973 122.820 0.038 0.000 1.841 105 A HA -0.165 4.155 4.320 0.000 0.000 0.214 105 A C 2.149 179.855 177.584 0.203 0.000 1.195 105 A CA 1.707 53.819 52.037 0.125 0.000 0.611 105 A CB -0.833 18.229 19.000 0.103 0.000 0.835 105 A HN 0.287 nan 8.150 nan 0.000 0.443 106 S N -0.879 114.887 115.700 0.109 0.000 2.420 106 S HA -0.188 4.282 4.470 0.000 0.000 0.237 106 S C 2.121 176.867 174.600 0.244 0.000 1.023 106 S CA 1.581 59.865 58.200 0.139 0.000 0.991 106 S CB -0.367 62.778 63.200 -0.091 0.000 0.792 106 S HN 0.561 nan 8.310 nan 0.000 0.488 107 R N -0.411 120.228 120.500 0.231 0.000 2.153 107 R HA 0.023 4.363 4.340 0.000 0.000 0.218 107 R C 2.220 178.537 176.300 0.029 0.000 1.072 107 R CA 1.506 57.718 56.100 0.187 0.000 0.990 107 R CB -0.436 29.963 30.300 0.164 0.000 0.889 107 R HN 0.352 nan 8.270 nan 0.000 0.452 108 T N -0.029 114.484 114.554 -0.070 0.000 2.904 108 T HA -0.037 4.313 4.350 0.000 0.000 0.267 108 T C 0.213 174.606 174.700 -0.512 0.000 1.059 108 T CA 1.012 62.904 62.100 -0.347 0.000 1.137 108 T CB 0.025 68.563 68.868 -0.549 0.000 0.879 108 T HN 0.038 nan 8.240 nan 0.000 0.467 109 F N 1.651 121.621 119.950 0.032 0.000 2.389 109 F HA 0.318 4.845 4.527 0.000 0.000 0.327 109 F C -1.612 174.213 175.800 0.042 0.000 1.204 109 F CA -2.523 55.492 58.000 0.026 0.000 1.209 109 F CB 1.144 40.152 39.000 0.014 0.000 1.460 109 F HN -0.048 nan 8.300 nan 0.000 0.537 110 P HA -0.251 nan 4.420 nan 0.000 0.218 110 P C 0.908 178.277 177.300 0.115 0.000 1.146 110 P CA 1.624 64.794 63.100 0.116 0.000 0.820 110 P CB 0.200 31.933 31.700 0.055 0.000 0.778 111 N N -0.556 118.215 118.700 0.118 0.000 2.405 111 N HA -0.004 4.736 4.740 0.000 0.000 0.175 111 N C 0.945 176.499 175.510 0.073 0.000 1.051 111 N CA 0.243 53.343 53.050 0.083 0.000 0.899 111 N CB -0.773 37.756 38.487 0.069 0.000 1.000 111 N HN 0.198 nan 8.380 nan 0.000 0.451 112 L N 0.546 121.828 121.223 0.099 0.000 2.468 112 L HA 0.405 4.745 4.340 0.000 0.000 0.254 112 L C 0.433 177.322 176.870 0.031 0.000 1.171 112 L CA -0.681 54.181 54.840 0.035 0.000 0.809 112 L CB 0.519 42.571 42.059 -0.013 0.000 1.155 112 L HN -0.087 nan 8.230 nan 0.000 0.473 113 R N -0.134 120.350 120.500 -0.027 0.000 2.621 113 R HA 0.462 4.802 4.340 0.000 0.000 0.292 113 R C -1.292 174.971 176.300 -0.062 0.000 0.969 113 R CA -0.895 55.185 56.100 -0.034 0.000 0.887 113 R CB 2.302 32.569 30.300 -0.055 0.000 1.180 113 R HN 0.260 nan 8.270 nan 0.000 0.450 114 V N 4.610 124.488 119.914 -0.060 0.000 2.485 114 V HA -0.046 4.074 4.120 0.000 0.000 0.287 114 V C 1.245 177.325 176.094 -0.023 0.000 1.022 114 V CA 0.276 62.539 62.300 -0.062 0.000 1.067 114 V CB 0.916 32.682 31.823 -0.095 0.000 0.967 114 V HN 0.696 nan 8.190 nan 0.000 0.479 115 L N 4.027 125.243 121.223 -0.012 0.000 2.286 115 L HA 0.356 4.696 4.340 0.000 0.000 0.203 115 L C 0.680 177.601 176.870 0.085 0.000 1.068 115 L CA 1.393 56.263 54.840 0.050 0.000 0.811 115 L CB 0.437 42.510 42.059 0.023 0.000 0.989 115 L HN 0.818 nan 8.230 nan 0.000 0.467 116 N N -1.271 117.457 118.700 0.047 0.000 3.413 116 N HA 0.191 4.931 4.740 0.000 0.000 0.273 116 N C -1.500 174.024 175.510 0.024 0.000 1.458 116 N CA 0.446 53.527 53.050 0.052 0.000 0.860 116 N CB 1.451 39.993 38.487 0.092 0.000 1.556 116 N HN 0.147 nan 8.380 nan 0.000 0.475 117 S N -0.647 115.077 115.700 0.040 0.000 2.611 117 S HA 0.810 5.280 4.470 0.000 0.000 0.268 117 S C -1.969 172.679 174.600 0.080 0.000 1.156 117 S CA -0.707 57.471 58.200 -0.037 0.000 0.817 117 S CB 1.804 64.943 63.200 -0.101 0.000 1.122 117 S HN 0.703 nan 8.310 nan 0.000 0.466 118 Y N -1.542 118.779 120.300 0.035 0.000 2.592 118 Y HA 0.802 5.352 4.550 0.000 0.000 0.334 118 Y C -0.399 175.531 175.900 0.049 0.000 1.136 118 Y CA -0.842 57.278 58.100 0.034 0.000 1.042 118 Y CB 0.891 39.306 38.460 -0.074 0.000 1.325 118 Y HN 0.878 nan 8.280 nan 0.000 0.457 119 S N 0.649 116.452 115.700 0.171 0.000 2.564 119 S HA 0.465 4.935 4.470 0.000 0.000 0.278 119 S C 0.104 174.689 174.600 -0.026 0.000 1.333 119 S CA 0.123 58.258 58.200 -0.109 0.000 1.048 119 S CB 0.546 63.714 63.200 -0.054 0.000 0.900 119 S HN 1.463 nan 8.310 nan 0.000 0.505 120 V N 1.445 121.341 119.914 -0.031 0.000 2.925 120 V HA 0.730 4.850 4.120 0.000 0.000 0.361 120 V C 0.691 177.125 176.094 0.566 0.000 1.361 120 V CA 0.160 62.549 62.300 0.147 0.000 1.184 120 V CB -0.827 31.044 31.823 0.080 0.000 1.245 120 V HN 1.421 nan 8.190 nan 0.000 0.575 121 G N 0.816 109.889 108.800 0.456 0.000 2.549 121 G HA2 0.217 4.177 3.960 0.000 0.000 0.404 121 G HA3 0.217 4.177 3.960 0.000 0.000 0.404 121 G C -0.863 174.333 174.900 0.493 0.000 1.292 121 G CA 0.008 45.402 45.100 0.490 0.000 0.935 121 G HN 1.612 nan 8.290 nan 0.000 0.512 122 Q N -1.008 119.084 119.800 0.488 0.000 2.721 122 Q HA 0.595 4.935 4.340 0.000 0.000 0.282 122 Q C -0.957 175.264 176.000 0.368 0.000 0.932 122 Q CA -0.285 55.758 55.803 0.402 0.000 0.816 122 Q CB 1.575 30.410 28.738 0.162 0.000 1.506 122 Q HN 0.840 nan 8.270 nan 0.000 0.399 123 D N 0.759 121.337 120.400 0.297 0.000 2.538 123 D HA 0.366 5.006 4.640 0.000 0.000 0.262 123 D C 1.049 177.412 176.300 0.106 0.000 1.186 123 D CA 0.051 54.187 54.000 0.227 0.000 1.090 123 D CB -0.391 40.574 40.800 0.275 0.000 1.187 123 D HN 0.655 nan 8.370 nan 0.000 0.614 124 G N -1.415 107.432 108.800 0.080 0.000 2.484 124 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 124 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 124 G C 1.148 176.057 174.900 0.015 0.000 1.130 124 G CA 0.553 45.681 45.100 0.047 0.000 0.784 124 G HN 0.557 nan 8.290 nan 0.000 0.543 125 R N -0.403 120.091 120.500 -0.010 0.000 2.509 125 R HA 0.271 4.611 4.340 0.000 0.000 0.297 125 R C 0.221 176.454 176.300 -0.112 0.000 0.951 125 R CA -0.201 55.872 56.100 -0.044 0.000 1.103 125 R CB 0.010 30.293 30.300 -0.028 0.000 1.283 125 R HN 0.484 nan 8.270 nan 0.000 0.534 126 Q N 0.548 120.232 119.800 -0.194 0.000 2.575 126 Q HA 0.474 4.814 4.340 0.000 0.000 0.290 126 Q C -1.781 173.962 176.000 -0.427 0.000 0.963 126 Q CA -1.184 54.407 55.803 -0.352 0.000 0.783 126 Q CB 1.776 30.188 28.738 -0.544 0.000 1.467 126 Q HN -0.039 nan 8.270 nan 0.000 0.402 127 K N 0.571 120.728 120.400 -0.405 0.000 2.375 127 K HA 0.545 4.865 4.320 0.000 0.000 0.249 127 K C -1.354 175.076 176.600 -0.283 0.000 0.942 127 K CA -0.648 55.505 56.287 -0.224 0.000 0.806 127 K CB 1.992 34.492 32.500 0.000 0.000 1.227 127 K HN 0.445 nan 8.250 nan 0.000 0.430 128 W N 1.497 122.778 121.300 -0.031 0.000 2.632 128 W HA 0.317 4.977 4.660 -0.000 0.000 0.328 128 W C -0.282 176.050 176.519 -0.312 0.000 1.044 128 W CA -0.444 56.836 57.345 -0.108 0.000 1.225 128 W CB 1.737 31.107 29.460 -0.150 0.000 1.396 128 W HN 0.628 nan 8.180 nan 0.000 0.499 129 H N 0.249 119.329 119.070 0.016 0.000 2.771 129 H HA 0.212 4.768 4.556 0.000 0.000 0.361 129 H C -0.552 174.595 175.328 -0.301 0.000 1.108 129 H CA -0.634 55.323 56.048 -0.152 0.000 1.201 129 H CB 2.152 31.835 29.762 -0.131 0.000 1.681 129 H HN 0.199 nan 8.280 nan 0.000 0.534 130 E N 2.166 122.067 120.200 -0.498 0.000 2.197 130 E HA 0.396 4.746 4.350 0.000 0.000 0.281 130 E C -0.660 175.611 176.600 -0.548 0.000 0.995 130 E CA -0.799 55.261 56.400 -0.567 0.000 0.808 130 E CB 2.402 31.662 29.700 -0.734 0.000 1.093 130 E HN 0.148 nan 8.360 nan 0.000 0.394 131 V N 4.670 124.418 119.914 -0.278 0.000 2.417 131 V HA 0.310 4.430 4.120 0.000 0.000 0.291 131 V C 0.070 176.088 176.094 -0.126 0.000 1.024 131 V CA -0.683 61.510 62.300 -0.178 0.000 0.861 131 V CB 1.183 32.943 31.823 -0.105 0.000 0.985 131 V HN 0.588 nan 8.190 nan 0.000 0.436 132 I N 6.179 126.709 120.570 -0.067 0.000 2.352 132 I HA 0.341 4.511 4.170 0.000 0.000 0.290 132 I C -0.533 175.550 176.117 -0.056 0.000 1.036 132 I CA 0.018 61.309 61.300 -0.016 0.000 1.336 132 I CB 0.847 38.896 38.000 0.081 0.000 1.407 132 I HN 0.393 nan 8.210 nan 0.000 0.497 133 L N 7.413 128.567 121.223 -0.115 0.000 2.319 133 L HA 0.609 4.949 4.340 0.000 0.000 0.267 133 L C -0.478 176.303 176.870 -0.147 0.000 1.011 133 L CA -0.582 54.168 54.840 -0.150 0.000 0.818 133 L CB 1.762 43.672 42.059 -0.249 0.000 1.316 133 L HN 0.326 nan 8.230 nan 0.000 0.432 134 I N 0.677 121.164 120.570 -0.138 0.000 2.582 134 I HA 0.238 4.408 4.170 0.000 0.000 0.292 134 I C -0.890 175.159 176.117 -0.115 0.000 1.066 134 I CA -0.516 60.699 61.300 -0.143 0.000 1.053 134 I CB 1.845 39.734 38.000 -0.186 0.000 1.241 134 I HN 0.543 nan 8.210 nan 0.000 0.421 135 D N 8.615 128.961 120.400 -0.089 0.000 2.393 135 D HA 0.237 4.877 4.640 0.000 0.000 0.232 135 D C -1.467 174.811 176.300 -0.038 0.000 1.192 135 D CA -1.996 51.983 54.000 -0.034 0.000 0.882 135 D CB 1.451 42.265 40.800 0.024 0.000 1.038 135 D HN 0.231 nan 8.370 nan 0.000 0.499 136 P HA -0.085 nan 4.420 nan 0.000 0.226 136 P C 0.455 177.738 177.300 -0.028 0.000 1.153 136 P CA 0.571 63.631 63.100 -0.066 0.000 0.777 136 P CB 0.544 32.205 31.700 -0.065 0.000 0.794 137 N N -1.450 117.249 118.700 -0.003 0.000 2.373 137 N HA -0.044 4.696 4.740 0.000 0.000 0.181 137 N C 0.700 176.217 175.510 0.011 0.000 1.082 137 N CA 0.274 53.323 53.050 -0.002 0.000 0.885 137 N CB -0.424 38.056 38.487 -0.011 0.000 0.977 137 N HN 0.284 nan 8.380 nan 0.000 0.462 138 H N 3.501 122.543 119.070 -0.046 0.000 2.767 138 H HA 0.108 4.664 4.556 0.000 0.000 0.316 138 H C -1.434 173.866 175.328 -0.047 0.000 1.059 138 H CA -1.596 54.425 56.048 -0.043 0.000 1.461 138 H CB 1.538 31.271 29.762 -0.049 0.000 1.475 138 H HN -0.006 nan 8.280 nan 0.000 0.531 139 P HA -0.107 nan 4.420 nan 0.000 0.225 139 P C 0.937 178.332 177.300 0.158 0.000 1.148 139 P CA 1.100 64.291 63.100 0.152 0.000 0.779 139 P CB 0.127 31.871 31.700 0.073 0.000 0.780 140 A N -0.493 122.480 122.820 0.254 0.000 2.067 140 A HA -0.060 4.261 4.320 0.000 0.000 0.219 140 A C 2.192 179.717 177.584 -0.099 0.000 1.158 140 A CA 0.989 52.989 52.037 -0.062 0.000 0.661 140 A CB -1.103 17.648 19.000 -0.416 0.000 0.801 140 A HN 0.194 nan 8.150 nan 0.000 0.452 141 I N -1.865 118.667 120.570 -0.064 0.000 3.616 141 I HA -0.089 4.081 4.170 0.000 0.000 0.296 141 I C 2.234 178.313 176.117 -0.062 0.000 1.226 141 I CA 0.291 61.537 61.300 -0.090 0.000 1.394 141 I CB -0.115 37.818 38.000 -0.112 0.000 1.171 141 I HN 0.305 nan 8.210 nan 0.000 0.442 142 Q N 0.896 120.683 119.800 -0.020 0.000 2.291 142 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 142 Q C 0.862 176.854 176.000 -0.013 0.000 0.970 142 Q CA 0.892 56.684 55.803 -0.019 0.000 0.876 142 Q CB -0.004 28.734 28.738 0.000 0.000 0.935 142 Q HN 0.450 nan 8.270 nan 0.000 0.455 143 N N 0.596 119.289 118.700 -0.011 0.000 2.214 143 N HA 0.008 4.748 4.740 0.000 0.000 0.214 143 N C -0.729 174.772 175.510 -0.015 0.000 1.132 143 N CA 0.190 53.236 53.050 -0.007 0.000 0.856 143 N CB 0.594 39.081 38.487 -0.000 0.000 1.020 143 N HN 0.133 nan 8.380 nan 0.000 0.509 144 D N 0.852 121.235 120.400 -0.028 0.000 2.313 144 D HA 0.096 4.736 4.640 0.000 0.000 0.239 144 D C -0.034 176.264 176.300 -0.003 0.000 1.142 144 D CA -0.263 53.719 54.000 -0.030 0.000 0.847 144 D CB 1.216 41.979 40.800 -0.062 0.000 1.082 144 D HN -0.071 nan 8.370 nan 0.000 0.480 145 D N 1.926 122.334 120.400 0.014 0.000 2.350 145 D HA -0.086 4.554 4.640 0.000 0.000 0.216 145 D C 0.669 177.013 176.300 0.074 0.000 0.968 145 D CA 0.762 54.786 54.000 0.040 0.000 0.894 145 D CB 0.478 41.295 40.800 0.029 0.000 0.909 145 D HN 0.385 nan 8.370 nan 0.000 0.520 146 D N -0.993 119.446 120.400 0.065 0.000 2.380 146 D HA 0.142 4.782 4.640 0.000 0.000 0.212 146 D C 1.597 178.009 176.300 0.187 0.000 1.021 146 D CA 0.336 54.404 54.000 0.113 0.000 0.884 146 D CB 0.644 41.480 40.800 0.060 0.000 1.001 146 D HN 0.231 nan 8.370 nan 0.000 0.506 147 L N 0.269 121.512 121.223 0.034 0.000 2.920 147 L HA 0.087 4.427 4.340 0.000 0.000 0.257 147 L C 1.899 178.524 176.870 -0.409 0.000 1.150 147 L CA 0.126 54.847 54.840 -0.197 0.000 0.959 147 L CB 0.342 42.277 42.059 -0.207 0.000 1.321 147 L HN -0.128 nan 8.230 nan 0.000 0.555 148 S N 0.739 116.347 115.700 -0.153 0.000 2.493 148 S HA -0.183 4.287 4.470 0.000 0.000 0.243 148 S C 1.750 176.287 174.600 -0.105 0.000 0.991 148 S CA 0.681 58.805 58.200 -0.126 0.000 0.957 148 S CB -0.611 62.574 63.200 -0.024 0.000 0.756 148 S HN 0.679 nan 8.310 nan 0.000 0.521 149 W N 0.916 122.212 121.300 -0.007 0.000 2.402 149 W HA 0.098 4.758 4.660 0.000 0.000 0.286 149 W C 1.660 178.177 176.519 -0.002 0.000 1.221 149 W CA 0.140 57.482 57.345 -0.004 0.000 1.257 149 W CB -0.877 28.579 29.460 -0.006 0.000 1.120 149 W HN 0.347 nan 8.180 nan 0.000 0.551 150 I N 1.241 121.263 120.570 -0.913 0.000 3.334 150 I HA -0.179 3.991 4.170 0.000 0.000 0.282 150 I C 1.419 177.352 176.117 -0.308 0.000 1.313 150 I CA 0.748 61.553 61.300 -0.825 0.000 1.396 150 I CB -0.087 37.153 38.000 -1.266 0.000 1.054 150 I HN -0.054 nan 8.210 nan 0.000 0.495 151 C N 1.107 120.288 119.300 -0.199 0.000 2.594 151 C HA 0.327 4.787 4.460 0.000 0.000 0.265 151 C C 1.609 176.584 174.990 -0.024 0.000 1.351 151 C CA -0.257 58.704 59.018 -0.096 0.000 1.744 151 C CB -1.510 26.184 27.740 -0.076 0.000 1.890 151 C HN 0.532 nan 8.230 nan 0.000 0.551 152 A N 1.425 124.256 122.820 0.018 0.000 2.498 152 A HA 0.120 4.440 4.320 0.000 0.000 0.239 152 A C 1.017 178.626 177.584 0.042 0.000 1.068 152 A CA 0.253 52.319 52.037 0.048 0.000 0.766 152 A CB 0.188 19.243 19.000 0.092 0.000 1.003 152 A HN 0.441 nan 8.150 nan 0.000 0.497 153 D N 0.917 121.338 120.400 0.036 0.000 2.190 153 D HA -0.167 4.473 4.640 0.000 0.000 0.200 153 D C 1.207 177.533 176.300 0.043 0.000 0.992 153 D CA 1.998 56.018 54.000 0.033 0.000 0.854 153 D CB -0.110 40.706 40.800 0.027 0.000 0.936 153 D HN 0.804 nan 8.370 nan 0.000 0.462 154 D N -0.505 119.927 120.400 0.054 0.000 2.349 154 D HA -0.087 4.553 4.640 0.000 0.000 0.224 154 D C 1.250 177.598 176.300 0.079 0.000 1.029 154 D CA 0.364 54.400 54.000 0.061 0.000 0.879 154 D CB -0.228 40.606 40.800 0.056 0.000 0.906 154 D HN 0.064 nan 8.370 nan 0.000 0.528 155 Q N 0.101 119.953 119.800 0.087 0.000 2.319 155 Q HA 0.303 4.643 4.340 0.000 0.000 0.202 155 Q C 0.230 176.275 176.000 0.075 0.000 0.896 155 Q CA -0.047 55.820 55.803 0.106 0.000 0.942 155 Q CB 0.683 29.498 28.738 0.128 0.000 1.083 155 Q HN 0.398 nan 8.270 nan 0.000 0.510 156 A N 1.720 124.580 122.820 0.067 0.000 2.524 156 A HA 0.080 4.400 4.320 0.000 0.000 0.250 156 A C 0.157 177.806 177.584 0.109 0.000 1.078 156 A CA -0.003 52.076 52.037 0.071 0.000 0.761 156 A CB 0.089 19.123 19.000 0.057 0.000 1.012 156 A HN 0.354 nan 8.150 nan 0.000 0.500 157 D N 0.385 120.874 120.400 0.150 0.000 2.837 157 D HA -0.223 4.417 4.640 0.000 0.000 0.230 157 D C 1.441 177.860 176.300 0.199 0.000 1.152 157 D CA 1.364 55.534 54.000 0.283 0.000 0.736 157 D CB -0.744 40.259 40.800 0.339 0.000 1.084 157 D HN 0.941 nan 8.370 nan 0.000 0.429 158 R N -0.493 120.064 120.500 0.095 0.000 2.154 158 R HA -0.168 4.172 4.340 0.000 0.000 0.248 158 R C 1.980 178.275 176.300 -0.007 0.000 1.155 158 R CA 1.671 57.808 56.100 0.061 0.000 0.979 158 R CB -0.709 29.637 30.300 0.077 0.000 0.869 158 R HN 0.299 nan 8.270 nan 0.000 0.452 159 V N 0.976 120.807 119.914 -0.137 0.000 2.427 159 V HA -0.157 3.963 4.120 0.000 0.000 0.248 159 V C 1.716 177.638 176.094 -0.286 0.000 1.051 159 V CA 1.489 63.620 62.300 -0.280 0.000 1.048 159 V CB -0.432 31.101 31.823 -0.484 0.000 0.666 159 V HN 0.354 nan 8.190 nan 0.000 0.456 160 F N 0.343 120.301 119.950 0.013 0.000 2.546 160 F HA 0.055 4.582 4.527 0.000 0.000 0.298 160 F C 2.253 178.057 175.800 0.008 0.000 1.120 160 F CA 0.837 58.842 58.000 0.008 0.000 1.456 160 F CB -0.133 38.871 39.000 0.007 0.000 1.088 160 F HN 0.083 nan 8.300 nan 0.000 0.572 161 R N -0.237 120.343 120.500 0.134 0.000 2.509 161 R HA 0.271 4.611 4.340 0.000 0.000 0.300 161 R C 1.253 177.579 176.300 0.045 0.000 0.985 161 R CA 0.439 56.593 56.100 0.090 0.000 1.092 161 R CB 0.475 30.828 30.300 0.089 0.000 1.237 161 R HN 0.218 nan 8.270 nan 0.000 0.546 162 G N 1.495 110.306 108.800 0.018 0.000 2.179 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 162 G C 0.631 175.532 174.900 0.002 0.000 1.010 162 G CA 0.089 45.189 45.100 -0.000 0.000 0.736 162 G HN 0.309 nan 8.290 nan 0.000 0.513 163 L N -0.126 121.104 121.223 0.011 0.000 2.492 163 L HA 0.100 4.440 4.340 0.000 0.000 0.223 163 L C 1.928 178.811 176.870 0.021 0.000 1.132 163 L CA 0.671 55.524 54.840 0.022 0.000 0.850 163 L CB -0.464 41.623 42.059 0.048 0.000 0.966 163 L HN 0.294 nan 8.230 nan 0.000 0.454 164 T N -0.097 114.460 114.554 0.005 0.000 2.795 164 T HA 0.123 4.473 4.350 0.000 0.000 0.314 164 T C 1.399 176.100 174.700 0.002 0.000 1.069 164 T CA 0.533 62.636 62.100 0.006 0.000 1.071 164 T CB 1.619 70.467 68.868 -0.033 0.000 0.988 164 T HN 0.363 nan 8.240 nan 0.000 0.543 165 G N 0.864 109.670 108.800 0.010 0.000 2.418 165 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 165 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 165 G C 1.715 176.613 174.900 -0.002 0.000 1.158 165 G CA 0.793 45.895 45.100 0.004 0.000 0.771 165 G HN 0.807 nan 8.290 nan 0.000 0.545 166 A N 0.671 123.486 122.820 -0.008 0.000 2.015 166 A HA 0.246 4.566 4.320 0.000 0.000 0.219 166 A C 2.592 180.161 177.584 -0.024 0.000 1.163 166 A CA 1.830 53.857 52.037 -0.017 0.000 0.646 166 A CB -0.722 18.256 19.000 -0.037 0.000 0.806 166 A HN 0.473 nan 8.150 nan 0.000 0.448 167 G N -0.246 108.538 108.800 -0.026 0.000 2.414 167 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 167 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 167 G C 1.758 176.650 174.900 -0.013 0.000 1.188 167 G CA 0.787 45.872 45.100 -0.024 0.000 0.783 167 G HN 0.543 nan 8.290 nan 0.000 0.537 168 R N -0.057 120.437 120.500 -0.011 0.000 2.096 168 R HA 0.032 4.372 4.340 0.000 0.000 0.235 168 R C 2.813 179.109 176.300 -0.007 0.000 1.127 168 R CA 1.084 57.179 56.100 -0.009 0.000 0.968 168 R CB -0.227 30.066 30.300 -0.012 0.000 0.861 168 R HN 0.256 nan 8.270 nan 0.000 0.440 169 R N 0.079 120.575 120.500 -0.006 0.000 2.075 169 R HA -0.095 4.245 4.340 0.000 0.000 0.232 169 R C 1.970 178.270 176.300 -0.001 0.000 1.126 169 R CA 1.531 57.630 56.100 -0.002 0.000 0.963 169 R CB -0.340 29.962 30.300 0.003 0.000 0.858 169 R HN 0.175 nan 8.270 nan 0.000 0.435 170 N N 0.939 119.636 118.700 -0.005 0.000 2.381 170 N HA -0.106 4.634 4.740 0.000 0.000 0.182 170 N C 0.985 176.494 175.510 -0.003 0.000 1.025 170 N CA 0.895 53.942 53.050 -0.005 0.000 0.888 170 N CB 0.195 38.675 38.487 -0.012 0.000 0.965 170 N HN 0.062 nan 8.380 nan 0.000 0.438 171 R N -0.660 119.838 120.500 -0.003 0.000 2.335 171 R HA 0.188 4.528 4.340 0.000 0.000 0.223 171 R C 0.612 176.912 176.300 -0.001 0.000 0.940 171 R CA 0.493 56.592 56.100 -0.001 0.000 1.086 171 R CB -0.026 30.274 30.300 -0.001 0.000 1.073 171 R HN 0.241 nan 8.270 nan 0.000 0.504 172 G N 1.465 110.265 108.800 -0.000 0.000 2.249 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 172 G C 0.445 175.344 174.900 -0.001 0.000 1.036 172 G CA -0.005 45.095 45.100 0.000 0.000 0.824 172 G HN 0.358 nan 8.290 nan 0.000 0.504 173 L N -0.035 121.186 121.223 -0.003 0.000 2.592 173 L HA 0.123 4.463 4.340 0.000 0.000 0.227 173 L C 2.584 179.450 176.870 -0.007 0.000 1.127 173 L CA 0.624 55.461 54.840 -0.006 0.000 0.884 173 L CB -0.028 42.026 42.059 -0.008 0.000 1.065 173 L HN 0.306 nan 8.230 nan 0.000 0.457 174 S N 0.372 116.070 115.700 -0.005 0.000 2.365 174 S HA -0.106 4.364 4.470 0.000 0.000 0.221 174 S C 1.290 175.886 174.600 -0.005 0.000 1.037 174 S CA 1.195 59.392 58.200 -0.005 0.000 1.060 174 S CB -0.461 62.739 63.200 -0.001 0.000 0.974 174 S HN 0.531 nan 8.310 nan 0.000 0.427 175 G N 0.683 109.481 108.800 -0.003 0.000 2.398 175 G HA2 0.237 4.197 3.960 0.000 0.000 0.246 175 G HA3 0.237 4.197 3.960 0.000 0.000 0.246 175 G C 0.278 175.175 174.900 -0.005 0.000 1.289 175 G CA -0.405 44.693 45.100 -0.004 0.000 0.869 175 G HN 0.371 nan 8.290 nan 0.000 0.543 176 K N 1.758 122.155 120.400 -0.006 0.000 2.379 176 K HA 0.131 4.451 4.320 0.000 0.000 0.194 176 K C 1.599 178.196 176.600 -0.006 0.000 1.031 176 K CA 0.468 56.750 56.287 -0.007 0.000 1.037 176 K CB 0.834 33.328 32.500 -0.009 0.000 0.824 176 K HN 0.526 nan 8.250 nan 0.000 0.516 177 G N 1.207 110.005 108.800 -0.004 0.000 3.414 177 G HA2 0.087 4.047 3.960 0.000 0.000 0.189 177 G HA3 0.087 4.047 3.960 0.000 0.000 0.189 177 G C -0.906 173.993 174.900 -0.002 0.000 1.329 177 G CA -0.470 44.628 45.100 -0.003 0.000 0.851 177 G HN -0.048 nan 8.290 nan 0.000 0.671 178 K N 0.619 121.018 120.400 -0.002 0.000 2.550 178 K HA 0.267 4.587 4.320 0.000 0.000 0.280 178 K C 1.165 177.765 176.600 -0.000 0.000 0.987 178 K CA 1.320 57.606 56.287 -0.001 0.000 1.048 178 K CB 0.016 32.515 32.500 -0.000 0.000 0.879 178 K HN 1.211 nan 8.250 nan 0.000 0.491 179 G N 1.792 110.592 108.800 -0.000 0.000 2.241 179 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 179 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 179 G C 0.340 175.240 174.900 0.000 0.000 0.998 179 G CA 0.516 45.617 45.100 0.000 0.000 0.621 179 G HN 0.803 nan 8.290 nan 0.000 0.519 180 S N 0.151 115.851 115.700 -0.001 0.000 2.537 180 S HA 0.500 4.970 4.470 0.000 0.000 0.246 180 S C 1.086 175.685 174.600 -0.001 0.000 1.036 180 S CA 0.714 58.913 58.200 -0.001 0.000 1.041 180 S CB 0.766 63.965 63.200 -0.002 0.000 0.799 180 S HN 0.371 nan 8.310 nan 0.000 0.456 181 E N 2.384 122.583 120.200 -0.001 0.000 2.150 181 E HA 0.004 4.354 4.350 0.000 0.000 0.193 181 E C 1.460 178.060 176.600 -0.001 0.000 0.985 181 E CA 0.948 57.347 56.400 -0.001 0.000 0.814 181 E CB -0.026 29.674 29.700 -0.001 0.000 0.752 181 E HN 0.604 nan 8.360 nan 0.000 0.466 182 K N -0.159 120.241 120.400 -0.000 0.000 2.373 182 K HA 0.146 4.466 4.320 0.000 0.000 0.202 182 K C 1.343 177.944 176.600 0.001 0.000 1.025 182 K CA 0.789 57.076 56.287 0.000 0.000 1.115 182 K CB 0.910 33.410 32.500 0.001 0.000 0.858 182 K HN 0.179 nan 8.250 nan 0.000 0.525 183 T N -1.548 113.006 114.554 -0.000 0.000 3.045 183 T HA 0.051 4.401 4.350 0.000 0.000 0.239 183 T C 1.086 175.785 174.700 -0.001 0.000 1.008 183 T CA -0.156 61.944 62.100 -0.000 0.000 1.143 183 T CB 0.111 68.978 68.868 -0.001 0.000 0.894 183 T HN 0.012 nan 8.240 nan 0.000 0.451 184 R N 2.586 123.085 120.500 -0.002 0.000 2.410 184 R HA 0.335 4.675 4.340 0.000 0.000 0.288 184 R C -1.680 174.619 176.300 -0.002 0.000 1.051 184 R CA -1.819 54.280 56.100 -0.003 0.000 1.021 184 R CB 1.040 31.337 30.300 -0.005 0.000 1.032 184 R HN 0.133 nan 8.270 nan 0.000 0.481 185 P HA 0.003 nan 4.420 nan 0.000 0.231 185 P C -0.617 176.683 177.300 -0.000 0.000 1.168 185 P CA 0.530 63.628 63.100 -0.002 0.000 0.779 185 P CB 0.460 32.159 31.700 -0.002 0.000 0.844 186 S N -2.034 113.667 115.700 0.001 0.000 2.552 186 S HA 0.309 4.779 4.470 0.000 0.000 0.272 186 S C 0.522 175.124 174.600 0.004 0.000 1.150 186 S CA -0.831 57.371 58.200 0.003 0.000 0.849 186 S CB 0.630 63.834 63.200 0.006 0.000 1.113 186 S HN -0.148 nan 8.310 nan 0.000 0.458 187 L N 1.332 122.557 121.223 0.005 0.000 2.027 187 L HA 0.036 4.376 4.340 0.000 0.000 0.206 187 L C 2.999 179.872 176.870 0.005 0.000 1.074 187 L CA 1.432 56.275 54.840 0.005 0.000 0.745 187 L CB -0.408 41.655 42.059 0.005 0.000 0.898 187 L HN 0.843 nan 8.230 nan 0.000 0.433 188 R N 0.117 120.621 120.500 0.007 0.000 2.081 188 R HA -0.184 4.156 4.340 0.000 0.000 0.235 188 R C 2.588 178.891 176.300 0.005 0.000 1.131 188 R CA 1.793 57.897 56.100 0.007 0.000 0.960 188 R CB -0.177 30.128 30.300 0.009 0.000 0.856 188 R HN 0.462 nan 8.270 nan 0.000 0.436 189 S N 0.230 115.933 115.700 0.005 0.000 2.419 189 S HA -0.059 4.412 4.470 0.000 0.000 0.233 189 S C 1.144 175.745 174.600 0.003 0.000 1.016 189 S CA 0.963 59.166 58.200 0.004 0.000 0.974 189 S CB -0.142 63.060 63.200 0.003 0.000 0.786 189 S HN 0.331 nan 8.310 nan 0.000 0.492 190 N N 1.589 120.290 118.700 0.002 0.000 2.322 190 N HA 0.215 4.955 4.740 0.000 0.000 0.216 190 N C 1.057 176.568 175.510 0.002 0.000 1.144 190 N CA 0.662 53.713 53.050 0.002 0.000 0.830 190 N CB 0.141 38.629 38.487 0.001 0.000 1.034 190 N HN 0.689 nan 8.380 nan 0.000 0.484 191 G N 0.627 109.428 108.800 0.002 0.000 2.168 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 191 G C 0.752 175.654 174.900 0.002 0.000 0.997 191 G CA 0.558 45.659 45.100 0.002 0.000 0.708 191 G HN 0.699 nan 8.290 nan 0.000 0.520 192 G N -0.896 107.906 108.800 0.003 0.000 2.314 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 192 G C 0.551 175.452 174.900 0.002 0.000 1.059 192 G CA 1.163 46.265 45.100 0.003 0.000 0.982 192 G HN 1.061 nan 8.290 nan 0.000 0.505 193 K N -0.292 120.109 120.400 0.002 0.000 2.402 193 K HA 0.304 4.624 4.320 0.000 0.000 0.204 193 K C 1.798 178.399 176.600 0.002 0.000 1.056 193 K CA 0.034 56.322 56.287 0.002 0.000 1.069 193 K CB 0.916 33.417 32.500 0.001 0.000 0.888 193 K HN 0.464 nan 8.250 nan 0.000 0.546 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925