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 1rwt_1_D DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.493 174.600 -0.178 0.000 1.055 14 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 14 S CB 0.000 63.277 63.200 0.128 0.000 0.593 15 P HA 0.280 nan 4.420 nan 0.000 0.255 15 P C -0.131 176.693 177.300 -0.794 0.000 1.248 15 P CA 0.268 62.951 63.100 -0.695 0.000 0.807 15 P CB -0.377 30.759 31.700 -0.940 0.000 1.150 16 W N -1.303 119.923 121.300 -0.123 0.000 3.127 16 W HA 0.288 4.948 4.660 -0.000 0.000 0.344 16 W C 0.156 176.335 176.519 -0.566 0.000 1.151 16 W CA -0.500 56.637 57.345 -0.347 0.000 1.765 16 W CB 0.159 29.427 29.460 -0.320 0.000 1.085 16 W HN -0.191 nan 8.180 nan 0.000 0.596 17 Y N 0.279 120.597 120.300 0.029 0.000 2.644 17 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 17 Y C 0.853 176.726 175.900 -0.046 0.000 1.119 17 Y CA -0.931 57.169 58.100 0.000 0.000 1.060 17 Y CB 1.254 39.716 38.460 0.003 0.000 1.294 17 Y HN -0.041 nan 8.280 nan 0.000 0.472 18 G N 1.132 110.021 108.800 0.147 0.000 2.828 18 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.463 18 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.463 18 G C -2.042 172.865 174.900 0.012 0.000 1.394 18 G CA -0.504 44.628 45.100 0.052 0.000 0.862 18 G HN 0.527 nan 8.290 nan 0.000 0.540 19 P HA -0.010 nan 4.420 nan 0.000 0.219 19 P C 0.551 177.833 177.300 -0.029 0.000 1.146 19 P CA 1.777 64.870 63.100 -0.012 0.000 0.808 19 P CB 0.094 31.787 31.700 -0.011 0.000 0.779 20 D N -0.280 120.094 120.400 -0.043 0.000 2.358 20 D HA 0.048 4.687 4.640 -0.000 0.000 0.224 20 D C 1.069 177.306 176.300 -0.106 0.000 1.123 20 D CA -0.072 53.887 54.000 -0.067 0.000 0.833 20 D CB 0.148 40.906 40.800 -0.070 0.000 0.946 20 D HN 0.433 nan 8.370 nan 0.000 0.505 21 R N 0.468 120.904 120.500 -0.108 0.000 2.774 21 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 21 R C 0.704 176.893 176.300 -0.185 0.000 1.068 21 R CA -0.614 55.379 56.100 -0.177 0.000 1.180 21 R CB 0.306 30.513 30.300 -0.155 0.000 1.077 21 R HN -0.170 nan 8.270 nan 0.000 0.513 22 V N -1.311 118.439 119.914 -0.273 0.000 2.924 22 V HA 0.311 4.430 4.120 -0.000 0.000 0.305 22 V C -0.253 175.780 176.094 -0.101 0.000 1.073 22 V CA -0.565 61.621 62.300 -0.190 0.000 1.098 22 V CB 0.685 32.391 31.823 -0.196 0.000 1.000 22 V HN 0.675 nan 8.190 nan 0.000 0.484 23 K N 2.380 122.828 120.400 0.081 0.000 2.340 23 K HA 0.322 4.642 4.320 -0.000 0.000 0.244 23 K C 0.311 177.128 176.600 0.360 0.000 0.973 23 K CA -0.408 56.029 56.287 0.251 0.000 0.828 23 K CB 1.659 34.252 32.500 0.155 0.000 1.226 23 K HN 0.890 nan 8.250 nan 0.000 0.437 24 Y N -0.567 119.856 120.300 0.205 0.000 2.569 24 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 24 Y C 0.743 176.583 175.900 -0.100 0.000 1.144 24 Y CA 0.983 59.072 58.100 -0.019 0.000 1.321 24 Y CB -0.126 38.198 38.460 -0.227 0.000 0.982 24 Y HN 0.313 nan 8.280 nan 0.000 0.558 25 L N 0.639 121.533 121.223 -0.548 0.000 2.959 25 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 25 L C 1.550 178.355 176.870 -0.109 0.000 1.185 25 L CA 0.045 54.611 54.840 -0.457 0.000 0.998 25 L CB 0.053 41.753 42.059 -0.599 0.000 1.337 25 L HN 0.586 nan 8.230 nan 0.000 0.555 26 G N 1.888 110.646 108.800 -0.070 0.000 2.622 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 26 G C -1.473 173.355 174.900 -0.119 0.000 1.226 26 G CA 0.473 45.541 45.100 -0.053 0.000 0.997 26 G HN 0.260 nan 8.290 nan 0.000 0.551 27 P HA 0.081 nan 4.420 nan 0.000 0.218 27 P C 1.477 178.528 177.300 -0.415 0.000 1.149 27 P CA 1.565 64.425 63.100 -0.400 0.000 0.817 27 P CB -0.178 31.138 31.700 -0.640 0.000 0.785 28 F N -1.268 118.621 119.950 -0.102 0.000 2.797 28 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 28 F C 2.016 177.736 175.800 -0.133 0.000 1.130 28 F CA 0.172 58.106 58.000 -0.109 0.000 1.387 28 F CB -0.781 38.144 39.000 -0.125 0.000 1.107 28 F HN -0.188 nan 8.300 nan 0.000 0.577 29 S N 0.296 115.989 115.700 -0.012 0.000 2.440 29 S HA -0.033 4.437 4.470 -0.000 0.000 0.240 29 S C 1.830 176.444 174.600 0.023 0.000 1.014 29 S CA 0.759 58.933 58.200 -0.043 0.000 0.980 29 S CB -0.944 62.247 63.200 -0.015 0.000 0.775 29 S HN 0.688 nan 8.310 nan 0.000 0.499 30 G N 1.399 110.214 108.800 0.025 0.000 2.598 30 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.269 30 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.269 30 G C -0.353 174.567 174.900 0.034 0.000 1.289 30 G CA -0.054 45.066 45.100 0.033 0.000 0.926 30 G HN 0.421 nan 8.290 nan 0.000 0.567 31 E N 0.172 120.392 120.200 0.034 0.000 2.338 31 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 31 E C 0.719 177.341 176.600 0.037 0.000 1.029 31 E CA 0.429 56.846 56.400 0.027 0.000 0.872 31 E CB 0.756 30.468 29.700 0.020 0.000 1.015 31 E HN 0.702 nan 8.360 nan 0.000 0.417 32 S N 4.316 120.029 115.700 0.022 0.000 2.616 32 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 32 S C -2.394 172.165 174.600 -0.068 0.000 1.234 32 S CA -1.369 56.835 58.200 0.006 0.000 1.028 32 S CB 0.964 64.171 63.200 0.013 0.000 0.988 32 S HN 0.277 nan 8.310 nan 0.000 0.522 33 P HA 0.069 nan 4.420 nan 0.000 0.262 33 P C 0.812 177.913 177.300 -0.332 0.000 1.182 33 P CA 0.016 62.900 63.100 -0.360 0.000 0.761 33 P CB 0.553 31.779 31.700 -0.789 0.000 0.795 34 S N 2.873 118.478 115.700 -0.160 0.000 2.402 34 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 34 S C 1.599 176.206 174.600 0.012 0.000 1.030 34 S CA 1.502 59.687 58.200 -0.025 0.000 1.003 34 S CB -1.406 61.837 63.200 0.071 0.000 0.813 34 S HN 0.612 nan 8.310 nan 0.000 0.477 35 Y N 0.480 120.775 120.300 -0.008 0.000 2.511 35 Y HA 0.548 5.098 4.550 -0.000 0.000 0.279 35 Y C 0.648 176.555 175.900 0.012 0.000 1.157 35 Y CA -0.680 57.418 58.100 -0.003 0.000 1.300 35 Y CB -0.298 38.124 38.460 -0.063 0.000 1.052 35 Y HN 0.126 nan 8.280 nan 0.000 0.529 36 L N 2.713 123.801 121.223 -0.225 0.000 2.360 36 L HA 0.261 4.601 4.340 -0.000 0.000 0.265 36 L C 0.699 177.580 176.870 0.018 0.000 1.066 36 L CA -0.169 54.632 54.840 -0.066 0.000 0.929 36 L CB 0.767 42.715 42.059 -0.186 0.000 1.306 36 L HN 0.314 nan 8.230 nan 0.000 0.434 37 T N -2.846 111.767 114.554 0.098 0.000 3.163 37 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 37 T C 1.242 175.977 174.700 0.059 0.000 1.056 37 T CA 0.311 62.449 62.100 0.063 0.000 0.947 37 T CB 0.356 69.263 68.868 0.064 0.000 1.016 37 T HN 0.749 nan 8.240 nan 0.000 0.554 38 G N 1.494 110.346 108.800 0.086 0.000 2.147 38 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 38 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 38 G C 0.404 175.377 174.900 0.122 0.000 1.005 38 G CA 0.484 45.635 45.100 0.085 0.000 0.713 38 G HN 0.634 nan 8.290 nan 0.000 0.515 39 E N -1.161 119.050 120.200 0.017 0.000 2.140 39 E HA 0.231 4.581 4.350 -0.000 0.000 0.191 39 E C 0.408 176.851 176.600 -0.262 0.000 0.973 39 E CA 0.041 56.308 56.400 -0.221 0.000 0.829 39 E CB 0.120 29.475 29.700 -0.574 0.000 0.781 39 E HN 0.425 nan 8.360 nan 0.000 0.466 40 F N 1.827 121.909 119.950 0.220 0.000 2.432 40 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 40 F C -1.948 173.921 175.800 0.114 0.000 1.076 40 F CA -3.026 55.079 58.000 0.174 0.000 1.018 40 F CB 0.706 39.745 39.000 0.064 0.000 1.201 40 F HN -0.067 nan 8.300 nan 0.000 0.489 41 P HA 0.136 nan 4.420 nan 0.000 0.268 41 P C 0.548 177.890 177.300 0.071 0.000 1.205 41 P CA 0.609 63.726 63.100 0.029 0.000 0.771 41 P CB 0.901 32.652 31.700 0.084 0.000 0.858 42 G N 1.640 110.449 108.800 0.014 0.000 2.179 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 42 G C 0.147 175.241 174.900 0.324 0.000 0.977 42 G CA 0.129 45.347 45.100 0.197 0.000 0.641 42 G HN 0.707 nan 8.290 nan 0.000 0.533 43 D N 0.026 120.538 120.400 0.187 0.000 2.342 43 D HA 0.324 4.964 4.640 -0.000 0.000 0.260 43 D C 0.443 176.848 176.300 0.175 0.000 1.278 43 D CA -0.185 53.947 54.000 0.220 0.000 0.910 43 D CB 0.028 40.940 40.800 0.186 0.000 1.079 43 D HN 0.294 nan 8.370 nan 0.000 0.496 44 Y N 1.274 121.659 120.300 0.143 0.000 2.584 44 Y HA 0.267 4.816 4.550 -0.000 0.000 0.254 44 Y C 1.752 177.767 175.900 0.192 0.000 1.177 44 Y CA 0.018 58.221 58.100 0.171 0.000 1.216 44 Y CB 0.619 39.206 38.460 0.213 0.000 1.172 44 Y HN 0.629 nan 8.280 nan 0.000 0.529 45 G N 0.012 108.961 108.800 0.249 0.000 2.212 45 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.255 45 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.255 45 G C -0.558 174.416 174.900 0.124 0.000 1.062 45 G CA -0.018 45.175 45.100 0.156 0.000 0.815 45 G HN 0.323 nan 8.290 nan 0.000 0.497 46 W N 1.097 122.253 121.300 -0.240 0.000 2.318 46 W HA 0.685 5.345 4.660 -0.000 0.000 0.315 46 W C -0.616 175.706 176.519 -0.328 0.000 1.033 46 W CA -1.632 55.369 57.345 -0.573 0.000 1.275 46 W CB 1.372 30.285 29.460 -0.911 0.000 1.250 46 W HN 0.093 nan 8.180 nan 0.000 0.421 47 D N 3.155 123.459 120.400 -0.161 0.000 3.671 47 D HA -0.034 4.606 4.640 -0.000 0.000 0.291 47 D C 1.348 177.605 176.300 -0.071 0.000 1.373 47 D CA 0.590 54.453 54.000 -0.228 0.000 0.753 47 D CB -0.211 40.522 40.800 -0.111 0.000 1.338 47 D HN 0.269 nan 8.370 nan 0.000 0.690 48 T N -2.463 112.096 114.554 0.010 0.000 2.897 48 T HA -0.089 4.261 4.350 -0.000 0.000 0.271 48 T C 1.694 176.418 174.700 0.040 0.000 1.084 48 T CA 1.098 63.262 62.100 0.106 0.000 1.123 48 T CB 0.050 69.065 68.868 0.246 0.000 0.865 48 T HN 0.189 nan 8.240 nan 0.000 0.496 49 A N 0.909 123.708 122.820 -0.035 0.000 2.195 49 A HA 0.595 4.915 4.320 -0.000 0.000 0.210 49 A C 1.955 179.522 177.584 -0.028 0.000 1.165 49 A CA 0.450 52.465 52.037 -0.038 0.000 0.806 49 A CB -0.905 18.044 19.000 -0.085 0.000 0.847 49 A HN 1.251 nan 8.150 nan 0.000 0.482 50 G N -0.095 108.703 108.800 -0.003 0.000 2.323 50 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.292 50 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.292 50 G C 0.586 175.452 174.900 -0.055 0.000 1.040 50 G CA 0.580 45.707 45.100 0.045 0.000 0.942 50 G HN 0.483 nan 8.290 nan 0.000 0.506 51 L N -0.676 120.496 121.223 -0.084 0.000 2.478 51 L HA 0.102 4.442 4.340 -0.000 0.000 0.223 51 L C 2.012 178.806 176.870 -0.127 0.000 1.140 51 L CA 1.282 56.059 54.840 -0.106 0.000 0.842 51 L CB 0.156 42.146 42.059 -0.116 0.000 0.953 51 L HN 0.318 nan 8.230 nan 0.000 0.452 52 S N -0.637 114.963 115.700 -0.167 0.000 2.663 52 S HA 0.285 4.754 4.470 -0.000 0.000 0.243 52 S C 1.725 175.924 174.600 -0.668 0.000 1.009 52 S CA 0.248 58.296 58.200 -0.254 0.000 0.988 52 S CB 0.844 63.880 63.200 -0.274 0.000 0.896 52 S HN 0.323 nan 8.310 nan 0.000 0.502 53 A N 1.730 124.023 122.820 -0.878 0.000 1.978 53 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 53 A C 1.152 178.298 177.584 -0.730 0.000 1.170 53 A CA 1.126 52.297 52.037 -1.442 0.000 0.636 53 A CB -0.211 18.366 19.000 -0.706 0.000 0.810 53 A HN 0.469 nan 8.150 nan 0.000 0.448 54 D N -0.362 119.817 120.400 -0.367 0.000 2.325 54 D HA 0.156 4.796 4.640 -0.000 0.000 0.251 54 D C -1.503 174.765 176.300 -0.053 0.000 1.196 54 D CA -1.886 52.015 54.000 -0.165 0.000 0.866 54 D CB 1.297 42.036 40.800 -0.102 0.000 1.101 54 D HN 0.084 nan 8.370 nan 0.000 0.476 55 P HA -0.206 nan 4.420 nan 0.000 0.217 55 P C 1.035 178.403 177.300 0.113 0.000 1.148 55 P CA 1.071 64.266 63.100 0.159 0.000 0.828 55 P CB 0.580 32.364 31.700 0.141 0.000 0.783 56 E N -0.045 120.183 120.200 0.047 0.000 2.072 56 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 56 E C 2.005 178.612 176.600 0.011 0.000 0.985 56 E CA 1.764 58.174 56.400 0.017 0.000 0.801 56 E CB -1.185 28.517 29.700 0.004 0.000 0.750 56 E HN 0.102 nan 8.360 nan 0.000 0.452 57 T N 0.780 115.344 114.554 0.018 0.000 2.821 57 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 57 T C 1.346 176.090 174.700 0.073 0.000 1.046 57 T CA 0.979 63.087 62.100 0.013 0.000 1.139 57 T CB -0.450 68.407 68.868 -0.017 0.000 0.871 57 T HN 0.189 nan 8.240 nan 0.000 0.454 58 F N 2.759 122.651 119.950 -0.097 0.000 2.126 58 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 58 F C 2.434 178.148 175.800 -0.143 0.000 1.096 58 F CA 0.637 58.579 58.000 -0.096 0.000 1.255 58 F CB -1.161 37.808 39.000 -0.052 0.000 0.997 58 F HN 0.165 nan 8.300 nan 0.000 0.479 59 A N 0.740 123.449 122.820 -0.184 0.000 1.883 59 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 59 A C 2.290 179.744 177.584 -0.217 0.000 1.186 59 A CA 1.752 53.586 52.037 -0.338 0.000 0.624 59 A CB -0.608 18.270 19.000 -0.204 0.000 0.822 59 A HN 0.280 nan 8.150 nan 0.000 0.444 60 K N 0.234 120.570 120.400 -0.106 0.000 2.057 60 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 60 K C 1.556 178.115 176.600 -0.068 0.000 1.049 60 K CA 1.311 57.553 56.287 -0.075 0.000 0.931 60 K CB -0.637 31.837 32.500 -0.043 0.000 0.714 60 K HN 0.459 nan 8.250 nan 0.000 0.440 61 N N 0.948 119.624 118.700 -0.041 0.000 2.244 61 N HA -0.074 4.665 4.740 -0.000 0.000 0.183 61 N C 1.771 177.245 175.510 -0.059 0.000 1.016 61 N CA 0.693 53.726 53.050 -0.029 0.000 0.866 61 N CB -0.070 38.437 38.487 0.033 0.000 0.980 61 N HN 0.227 nan 8.380 nan 0.000 0.430 62 R N 0.971 121.389 120.500 -0.137 0.000 2.092 62 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 62 R C 1.802 178.015 176.300 -0.145 0.000 1.119 62 R CA 0.899 56.882 56.100 -0.195 0.000 0.970 62 R CB -0.070 29.956 30.300 -0.457 0.000 0.864 62 R HN 0.424 nan 8.270 nan 0.000 0.440 63 E N 0.749 120.863 120.200 -0.144 0.000 2.028 63 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 63 E C 2.132 178.708 176.600 -0.039 0.000 0.988 63 E CA 0.975 57.309 56.400 -0.109 0.000 0.799 63 E CB -0.119 29.522 29.700 -0.099 0.000 0.755 63 E HN 0.216 nan 8.360 nan 0.000 0.447 64 L N 1.043 122.257 121.223 -0.016 0.000 2.043 64 L HA -0.268 4.071 4.340 -0.000 0.000 0.212 64 L C 2.638 179.554 176.870 0.076 0.000 1.075 64 L CA 1.430 56.302 54.840 0.053 0.000 0.752 64 L CB -0.358 41.684 42.059 -0.029 0.000 0.891 64 L HN 0.210 nan 8.230 nan 0.000 0.432 65 E N -0.207 119.985 120.200 -0.013 0.000 2.031 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 65 E C 2.243 178.875 176.600 0.055 0.000 0.994 65 E CA 1.630 58.028 56.400 -0.003 0.000 0.800 65 E CB 0.079 29.766 29.700 -0.023 0.000 0.752 65 E HN 0.240 nan 8.360 nan 0.000 0.447 66 V N 1.599 121.521 119.914 0.013 0.000 2.295 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 66 V C 2.399 178.503 176.094 0.016 0.000 1.049 66 V CA 1.227 63.524 62.300 -0.005 0.000 1.024 66 V CB -0.383 31.384 31.823 -0.092 0.000 0.648 66 V HN 0.383 nan 8.190 nan 0.000 0.447 67 I N -0.209 120.387 120.570 0.043 0.000 2.179 67 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 67 I C 2.412 178.655 176.117 0.210 0.000 1.088 67 I CA 1.959 63.313 61.300 0.090 0.000 1.357 67 I CB -1.427 36.648 38.000 0.126 0.000 1.051 67 I HN 0.387 nan 8.210 nan 0.000 0.409 68 H N -0.387 118.761 119.070 0.130 0.000 2.387 68 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 68 H C 2.513 177.915 175.328 0.125 0.000 1.090 68 H CA 1.836 57.977 56.048 0.155 0.000 1.332 68 H CB -0.336 29.471 29.762 0.074 0.000 1.386 68 H HN 0.280 nan 8.280 nan 0.000 0.516 69 C N 0.116 119.520 119.300 0.173 0.000 2.413 69 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 69 C C 2.700 177.714 174.990 0.039 0.000 1.228 69 C CA 1.142 60.210 59.018 0.084 0.000 1.731 69 C CB -0.665 27.103 27.740 0.047 0.000 2.042 69 C HN 0.578 nan 8.230 nan 0.000 0.468 70 R N -1.239 119.254 120.500 -0.013 0.000 2.096 70 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 70 R C 2.088 178.296 176.300 -0.154 0.000 1.127 70 R CA 1.842 57.868 56.100 -0.123 0.000 0.968 70 R CB -0.318 29.845 30.300 -0.228 0.000 0.861 70 R HN 0.664 nan 8.270 nan 0.000 0.440 71 W N 0.441 121.711 121.300 -0.051 0.000 2.381 71 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 71 W C 2.519 179.007 176.519 -0.052 0.000 1.205 71 W CA 1.019 58.328 57.345 -0.061 0.000 1.285 71 W CB -0.230 29.165 29.460 -0.108 0.000 1.133 71 W HN 0.152 nan 8.180 nan 0.000 0.521 72 A N -0.321 122.607 122.820 0.180 0.000 1.972 72 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 72 A C 1.879 179.463 177.584 -0.001 0.000 1.169 72 A CA 1.646 53.720 52.037 0.062 0.000 0.635 72 A CB -0.690 18.333 19.000 0.039 0.000 0.810 72 A HN 0.283 nan 8.150 nan 0.000 0.446 73 M N -0.841 118.759 119.600 -0.001 0.000 2.156 73 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 73 M C 2.068 178.356 176.300 -0.019 0.000 1.067 73 M CA 1.203 56.488 55.300 -0.025 0.000 1.131 73 M CB -0.413 32.168 32.600 -0.031 0.000 1.368 73 M HN 0.369 nan 8.290 nan 0.000 0.416 74 L N -0.546 120.668 121.223 -0.015 0.000 2.046 74 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 74 L C 2.667 179.564 176.870 0.045 0.000 1.077 74 L CA 1.326 56.164 54.840 -0.002 0.000 0.747 74 L CB -1.178 40.863 42.059 -0.031 0.000 0.896 74 L HN 0.398 nan 8.230 nan 0.000 0.432 75 G N -0.543 108.299 108.800 0.071 0.000 2.402 75 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.216 75 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.216 75 G C 1.777 176.673 174.900 -0.007 0.000 1.162 75 G CA 0.774 45.904 45.100 0.051 0.000 0.777 75 G HN 0.454 nan 8.290 nan 0.000 0.539 76 A N 0.592 123.380 122.820 -0.053 0.000 1.858 76 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 76 A C 2.361 179.994 177.584 0.082 0.000 1.190 76 A CA 1.766 53.765 52.037 -0.063 0.000 0.617 76 A CB -0.572 18.339 19.000 -0.149 0.000 0.827 76 A HN 0.461 nan 8.150 nan 0.000 0.443 77 L N 0.185 121.442 121.223 0.056 0.000 2.017 77 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 77 L C 2.376 179.323 176.870 0.128 0.000 1.073 77 L CA 2.490 57.384 54.840 0.090 0.000 0.745 77 L CB -1.197 40.879 42.059 0.029 0.000 0.894 77 L HN 0.299 nan 8.230 nan 0.000 0.432 78 G N -1.557 107.299 108.800 0.093 0.000 2.408 78 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 78 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 78 G C 1.573 176.554 174.900 0.136 0.000 1.150 78 G CA 0.925 46.093 45.100 0.114 0.000 0.776 78 G HN 0.535 nan 8.290 nan 0.000 0.542 79 C N -0.290 119.081 119.300 0.118 0.000 2.435 79 C HA 0.084 4.544 4.460 -0.000 0.000 0.279 79 C C 3.004 178.059 174.990 0.109 0.000 1.321 79 C CA 0.585 59.666 59.018 0.105 0.000 1.752 79 C CB -0.593 27.062 27.740 -0.141 0.000 1.959 79 C HN 0.286 nan 8.230 nan 0.000 0.500 80 V N -0.621 119.380 119.914 0.145 0.000 2.599 80 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 80 V C 1.991 178.147 176.094 0.104 0.000 1.046 80 V CA 1.342 63.710 62.300 0.113 0.000 1.065 80 V CB -0.741 31.195 31.823 0.187 0.000 0.703 80 V HN 0.422 nan 8.190 nan 0.000 0.464 81 F N 1.715 121.670 119.950 0.009 0.000 2.065 81 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 81 F C -0.036 175.725 175.800 -0.065 0.000 1.112 81 F CA 2.307 60.305 58.000 -0.003 0.000 1.212 81 F CB -1.487 37.523 39.000 0.017 0.000 0.975 81 F HN 0.244 nan 8.300 nan 0.000 0.476 82 P HA -0.201 nan 4.420 nan 0.000 0.216 82 P C 1.407 178.448 177.300 -0.431 0.000 1.153 82 P CA 1.972 64.764 63.100 -0.512 0.000 0.848 82 P CB -0.131 31.147 31.700 -0.704 0.000 0.787 83 E N -0.660 119.390 120.200 -0.250 0.000 2.150 83 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 83 E C 1.816 178.350 176.600 -0.111 0.000 0.985 83 E CA 0.589 56.893 56.400 -0.160 0.000 0.814 83 E CB -0.486 29.146 29.700 -0.114 0.000 0.752 83 E HN 0.004 nan 8.360 nan 0.000 0.466 84 L N 0.711 121.849 121.223 -0.142 0.000 2.056 84 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 84 L C 2.049 178.831 176.870 -0.147 0.000 1.078 84 L CA 1.538 56.292 54.840 -0.143 0.000 0.749 84 L CB -0.297 41.646 42.059 -0.194 0.000 0.901 84 L HN 0.218 nan 8.230 nan 0.000 0.433 85 L N -0.850 120.260 121.223 -0.188 0.000 2.201 85 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 85 L C 2.588 179.515 176.870 0.094 0.000 1.105 85 L CA 0.854 55.661 54.840 -0.055 0.000 0.775 85 L CB -0.843 41.240 42.059 0.041 0.000 0.913 85 L HN 0.359 nan 8.230 nan 0.000 0.440 86 A N 0.465 123.378 122.820 0.153 0.000 1.898 86 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 86 A C 2.282 179.895 177.584 0.048 0.000 1.181 86 A CA 1.053 53.187 52.037 0.161 0.000 0.620 86 A CB -0.360 18.729 19.000 0.148 0.000 0.819 86 A HN 0.341 nan 8.150 nan 0.000 0.442 87 R N -0.353 120.153 120.500 0.010 0.000 2.316 87 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 87 R C 0.097 176.394 176.300 -0.005 0.000 1.029 87 R CA 1.134 57.232 56.100 -0.002 0.000 1.018 87 R CB -0.348 29.945 30.300 -0.011 0.000 0.888 87 R HN 0.582 nan 8.270 nan 0.000 0.471 88 N N -0.716 117.979 118.700 -0.008 0.000 2.338 88 N HA 0.142 4.881 4.740 -0.000 0.000 0.251 88 N C 0.332 175.832 175.510 -0.016 0.000 1.199 88 N CA 0.232 53.273 53.050 -0.015 0.000 0.879 88 N CB 1.741 40.211 38.487 -0.028 0.000 1.159 88 N HN 0.258 nan 8.380 nan 0.000 0.514 89 G N -0.462 108.330 108.800 -0.013 0.000 2.313 89 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 89 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 89 G C 0.114 174.982 174.900 -0.055 0.000 1.023 89 G CA -0.272 44.812 45.100 -0.027 0.000 0.626 89 G HN 0.143 nan 8.290 nan 0.000 0.503 90 V N 1.844 121.714 119.914 -0.072 0.000 2.540 90 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 90 V C 0.656 176.604 176.094 -0.244 0.000 1.024 90 V CA 0.418 62.594 62.300 -0.207 0.000 1.105 90 V CB 1.251 32.901 31.823 -0.288 0.000 0.938 90 V HN 0.322 nan 8.190 nan 0.000 0.482 91 K N 5.108 125.326 120.400 -0.304 0.000 2.267 91 K HA 0.529 4.849 4.320 -0.000 0.000 0.282 91 K C -0.847 175.563 176.600 -0.317 0.000 1.078 91 K CA 0.183 56.350 56.287 -0.200 0.000 0.903 91 K CB 0.369 32.799 32.500 -0.117 0.000 1.111 91 K HN 0.421 nan 8.250 nan 0.000 0.475 92 F N -0.274 119.650 119.950 -0.044 0.000 2.483 92 F HA 0.351 4.878 4.527 -0.000 0.000 0.329 92 F C 1.747 177.525 175.800 -0.038 0.000 1.064 92 F CA -0.518 57.453 58.000 -0.048 0.000 0.986 92 F CB 1.615 40.575 39.000 -0.067 0.000 1.218 92 F HN 0.605 nan 8.300 nan 0.000 0.484 93 G N 0.011 108.915 108.800 0.174 0.000 2.418 93 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 93 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 93 G C -0.196 174.742 174.900 0.064 0.000 1.158 93 G CA 0.893 46.045 45.100 0.087 0.000 0.771 93 G HN 0.470 nan 8.290 nan 0.000 0.545 94 E N -1.730 118.506 120.200 0.061 0.000 2.334 94 E HA 0.623 4.972 4.350 -0.000 0.000 0.280 94 E C 0.407 176.953 176.600 -0.092 0.000 0.899 94 E CA -0.009 56.375 56.400 -0.027 0.000 0.813 94 E CB 1.330 30.996 29.700 -0.057 0.000 1.318 94 E HN 0.031 nan 8.360 nan 0.000 0.399 95 A N 3.304 126.042 122.820 -0.137 0.000 2.095 95 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 95 A C 0.414 177.819 177.584 -0.298 0.000 1.162 95 A CA 0.121 51.971 52.037 -0.311 0.000 0.753 95 A CB 0.446 19.303 19.000 -0.238 0.000 0.840 95 A HN 0.355 nan 8.150 nan 0.000 0.468 96 V N 2.444 122.171 119.914 -0.313 0.000 2.521 96 V HA -0.083 4.037 4.120 -0.000 0.000 0.286 96 V C 1.571 177.399 176.094 -0.443 0.000 1.034 96 V CA -0.153 61.884 62.300 -0.439 0.000 1.045 96 V CB 0.241 31.636 31.823 -0.714 0.000 0.974 96 V HN 0.785 nan 8.190 nan 0.000 0.480 97 W N 6.411 127.537 121.300 -0.290 0.000 2.304 97 W HA -0.276 4.384 4.660 -0.000 0.000 0.315 97 W C 1.532 178.029 176.519 -0.036 0.000 1.233 97 W CA 1.896 59.169 57.345 -0.121 0.000 1.261 97 W CB -0.991 28.464 29.460 -0.007 0.000 1.150 97 W HN 0.711 nan 8.180 nan 0.000 0.494 98 F N 1.058 120.282 119.950 -1.209 0.000 2.795 98 F HA 0.364 4.891 4.527 -0.000 0.000 0.303 98 F C 1.503 177.027 175.800 -0.459 0.000 1.186 98 F CA 0.141 57.487 58.000 -1.091 0.000 1.415 98 F CB -0.710 37.279 39.000 -1.685 0.000 1.106 98 F HN -0.190 nan 8.300 nan 0.000 0.558 99 K N -0.213 119.923 120.400 -0.440 0.000 2.521 99 K HA 0.392 4.711 4.320 -0.000 0.000 0.213 99 K C 1.963 178.486 176.600 -0.129 0.000 1.223 99 K CA 0.539 56.680 56.287 -0.244 0.000 1.013 99 K CB 0.579 32.865 32.500 -0.357 0.000 1.017 99 K HN 0.225 nan 8.250 nan 0.000 0.591 100 A N 1.521 124.274 122.820 -0.113 0.000 1.883 100 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 100 A C 2.222 179.797 177.584 -0.016 0.000 1.186 100 A CA 2.222 54.228 52.037 -0.051 0.000 0.624 100 A CB -1.185 17.809 19.000 -0.010 0.000 0.822 100 A HN 0.366 nan 8.150 nan 0.000 0.444 101 G N 0.067 108.875 108.800 0.014 0.000 2.469 101 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 101 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 101 G C 1.893 176.757 174.900 -0.059 0.000 1.150 101 G CA 1.906 47.006 45.100 -0.001 0.000 0.763 101 G HN 1.026 nan 8.290 nan 0.000 0.561 102 S N 0.252 115.968 115.700 0.026 0.000 2.500 102 S HA -0.127 4.343 4.470 -0.000 0.000 0.239 102 S C 2.055 176.672 174.600 0.029 0.000 0.989 102 S CA 1.460 59.735 58.200 0.125 0.000 0.951 102 S CB -0.343 62.966 63.200 0.182 0.000 0.759 102 S HN 0.623 nan 8.310 nan 0.000 0.523 103 Q N 0.146 119.922 119.800 -0.040 0.000 2.170 103 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 103 Q C 1.972 177.910 176.000 -0.102 0.000 0.976 103 Q CA 1.237 57.019 55.803 -0.034 0.000 0.858 103 Q CB -0.496 28.233 28.738 -0.015 0.000 0.907 103 Q HN 0.605 nan 8.270 nan 0.000 0.433 104 I N 0.052 120.465 120.570 -0.261 0.000 2.530 104 I HA -0.213 3.957 4.170 -0.000 0.000 0.257 104 I C 0.814 176.713 176.117 -0.363 0.000 1.179 104 I CA 1.208 62.290 61.300 -0.364 0.000 1.440 104 I CB 0.019 37.704 38.000 -0.525 0.000 1.087 104 I HN 0.044 nan 8.210 nan 0.000 0.440 105 F N -0.372 119.577 119.950 -0.003 0.000 2.765 105 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 105 F C 1.535 177.330 175.800 -0.008 0.000 1.111 105 F CA -0.298 57.698 58.000 -0.007 0.000 1.359 105 F CB -1.096 37.899 39.000 -0.009 0.000 1.097 105 F HN -0.196 nan 8.300 nan 0.000 0.577 106 S N 0.314 116.075 115.700 0.103 0.000 2.600 106 S HA -0.017 4.453 4.470 -0.000 0.000 0.265 106 S C 1.629 176.258 174.600 0.049 0.000 1.325 106 S CA -0.477 57.766 58.200 0.070 0.000 1.002 106 S CB 1.093 64.317 63.200 0.040 0.000 0.921 106 S HN 0.411 nan 8.310 nan 0.000 0.554 107 E N 1.261 121.488 120.200 0.045 0.000 2.118 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 107 E C 1.602 178.220 176.600 0.031 0.000 0.992 107 E CA 1.187 57.609 56.400 0.038 0.000 0.804 107 E CB -0.315 29.407 29.700 0.037 0.000 0.741 107 E HN 0.808 nan 8.360 nan 0.000 0.458 108 G N -0.558 108.261 108.800 0.031 0.000 3.126 108 G HA2 0.390 4.350 3.960 -0.000 0.000 0.224 108 G HA3 0.390 4.350 3.960 -0.000 0.000 0.224 108 G C 0.580 175.444 174.900 -0.060 0.000 1.142 108 G CA 0.283 45.407 45.100 0.040 0.000 0.759 108 G HN 0.604 nan 8.290 nan 0.000 0.550 109 G N -0.405 108.351 108.800 -0.072 0.000 2.615 109 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 109 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 109 G C -0.555 174.301 174.900 -0.074 0.000 1.339 109 G CA -0.264 44.754 45.100 -0.136 0.000 0.884 109 G HN 0.780 nan 8.290 nan 0.000 0.559 110 L N 1.170 122.351 121.223 -0.071 0.000 2.276 110 L HA 0.495 4.834 4.340 -0.000 0.000 0.286 110 L C -0.843 176.077 176.870 0.084 0.000 1.024 110 L CA -0.807 54.040 54.840 0.011 0.000 0.826 110 L CB 0.702 42.764 42.059 0.006 0.000 1.211 110 L HN 0.520 nan 8.230 nan 0.000 0.422 111 D N 4.559 125.036 120.400 0.129 0.000 2.329 111 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 111 D C -0.589 175.832 176.300 0.202 0.000 1.088 111 D CA -0.127 53.985 54.000 0.187 0.000 0.835 111 D CB 1.290 42.193 40.800 0.172 0.000 1.078 111 D HN 0.340 nan 8.370 nan 0.000 0.495 112 Y N 2.618 122.989 120.300 0.118 0.000 2.717 112 Y HA -0.068 4.482 4.550 -0.000 0.000 0.330 112 Y C 1.521 177.493 175.900 0.120 0.000 1.217 112 Y CA 0.469 58.654 58.100 0.142 0.000 1.506 112 Y CB 0.259 38.789 38.460 0.115 0.000 1.268 112 Y HN 0.450 nan 8.280 nan 0.000 0.561 113 L N 5.170 126.329 121.223 -0.108 0.000 4.179 113 L HA -0.387 3.953 4.340 -0.000 0.000 0.418 113 L C 1.322 178.005 176.870 -0.311 0.000 1.168 113 L CA 0.841 55.559 54.840 -0.202 0.000 0.972 113 L CB -1.877 40.168 42.059 -0.023 0.000 2.005 113 L HN 1.158 nan 8.230 nan 0.000 0.935 114 G N -0.983 107.721 108.800 -0.160 0.000 2.189 114 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 114 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 114 G C 0.245 175.122 174.900 -0.039 0.000 0.975 114 G CA 0.570 45.597 45.100 -0.121 0.000 0.644 114 G HN 0.493 nan 8.290 nan 0.000 0.537 115 N N 1.109 119.811 118.700 0.004 0.000 2.406 115 N HA 0.402 5.142 4.740 -0.000 0.000 0.251 115 N C -1.018 174.528 175.510 0.061 0.000 1.069 115 N CA -2.023 51.044 53.050 0.027 0.000 0.947 115 N CB 1.472 39.984 38.487 0.042 0.000 1.111 115 N HN 0.001 nan 8.380 nan 0.000 0.497 116 P HA -0.046 nan 4.420 nan 0.000 0.223 116 P C 0.517 177.773 177.300 -0.074 0.000 1.144 116 P CA 1.071 64.170 63.100 -0.000 0.000 0.783 116 P CB 0.374 32.037 31.700 -0.063 0.000 0.771 117 S N -1.311 114.373 115.700 -0.027 0.000 2.562 117 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 117 S C 0.666 175.280 174.600 0.024 0.000 0.975 117 S CA 0.347 58.531 58.200 -0.026 0.000 0.918 117 S CB -0.347 62.843 63.200 -0.016 0.000 0.772 117 S HN 0.118 nan 8.310 nan 0.000 0.531 118 L N 1.305 122.573 121.223 0.076 0.000 2.319 118 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 118 L C 0.857 177.817 176.870 0.149 0.000 1.005 118 L CA -0.620 54.282 54.840 0.103 0.000 0.828 118 L CB 1.447 43.600 42.059 0.156 0.000 1.227 118 L HN -0.101 nan 8.230 nan 0.000 0.415 119 V N 1.407 121.382 119.914 0.102 0.000 0.588 119 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 119 V C 0.975 177.177 176.094 0.180 0.000 1.830 119 V CA 2.231 64.599 62.300 0.113 0.000 3.401 119 V CB -1.514 30.386 31.823 0.128 0.000 0.689 119 V HN 1.142 nan 8.190 nan 0.000 0.712 120 H N 0.139 119.250 119.070 0.067 0.000 2.692 120 H HA -0.029 4.527 4.556 -0.000 0.000 0.316 120 H C 0.273 175.625 175.328 0.040 0.000 1.176 120 H CA 1.212 57.291 56.048 0.051 0.000 1.142 120 H CB -1.159 28.626 29.762 0.039 0.000 1.475 120 H HN 1.701 nan 8.280 nan 0.000 0.423 121 A N 0.845 123.646 122.820 -0.032 0.000 2.477 121 A HA 0.306 4.626 4.320 -0.000 0.000 0.246 121 A C 1.121 178.620 177.584 -0.141 0.000 1.078 121 A CA 0.340 52.341 52.037 -0.060 0.000 0.770 121 A CB 0.449 19.442 19.000 -0.011 0.000 1.011 121 A HN 0.619 nan 8.150 nan 0.000 0.494 122 Q N 0.716 120.450 119.800 -0.110 0.000 2.288 122 Q HA 0.132 4.472 4.340 -0.000 0.000 0.256 122 Q C 0.346 176.314 176.000 -0.053 0.000 0.835 122 Q CA 0.545 56.285 55.803 -0.105 0.000 0.958 122 Q CB 0.441 29.122 28.738 -0.096 0.000 1.125 122 Q HN 0.670 nan 8.270 nan 0.000 0.513 123 S N 1.116 116.800 115.700 -0.027 0.000 2.498 123 S HA 0.279 4.749 4.470 -0.000 0.000 0.324 123 S C 0.740 175.347 174.600 0.011 0.000 1.071 123 S CA -0.421 57.782 58.200 0.004 0.000 1.113 123 S CB 0.555 63.773 63.200 0.031 0.000 0.976 123 S HN 0.153 nan 8.310 nan 0.000 0.462 124 I N 6.214 126.779 120.570 -0.008 0.000 2.361 124 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 124 I C 1.654 177.838 176.117 0.112 0.000 1.133 124 I CA 1.426 62.728 61.300 0.002 0.000 1.413 124 I CB -0.242 37.722 38.000 -0.061 0.000 1.073 124 I HN 0.797 nan 8.210 nan 0.000 0.424 125 L N 0.015 121.310 121.223 0.119 0.000 2.046 125 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 125 L C 2.659 179.699 176.870 0.285 0.000 1.077 125 L CA 1.329 56.298 54.840 0.215 0.000 0.747 125 L CB -0.927 41.217 42.059 0.142 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 A N 0.398 123.312 122.820 0.156 0.000 1.877 126 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 126 A C 2.188 179.828 177.584 0.093 0.000 1.186 126 A CA 1.479 53.581 52.037 0.108 0.000 0.620 126 A CB -0.644 18.393 19.000 0.062 0.000 0.822 126 A HN 0.342 nan 8.150 nan 0.000 0.443 127 I N -2.263 118.366 120.570 0.098 0.000 2.163 127 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 127 I C 2.454 178.634 176.117 0.105 0.000 1.085 127 I CA 1.848 63.196 61.300 0.080 0.000 1.347 127 I CB -0.451 37.591 38.000 0.071 0.000 1.044 127 I HN 0.743 nan 8.210 nan 0.000 0.408 128 W N 2.098 123.396 121.300 -0.003 0.000 2.335 128 W HA -0.279 4.381 4.660 -0.000 0.000 0.311 128 W C 2.585 179.104 176.519 0.001 0.000 1.213 128 W CA 2.066 59.411 57.345 0.000 0.000 1.274 128 W CB -0.407 29.054 29.460 0.002 0.000 1.148 128 W HN 0.109 nan 8.180 nan 0.000 0.498 129 A N -0.176 122.488 122.820 -0.259 0.000 1.908 129 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 129 A C 2.030 179.391 177.584 -0.372 0.000 1.181 129 A CA 2.044 53.758 52.037 -0.539 0.000 0.627 129 A CB -1.537 17.367 19.000 -0.160 0.000 0.818 129 A HN 0.455 nan 8.150 nan 0.000 0.445 130 C N -1.230 117.958 119.300 -0.186 0.000 2.425 130 C HA -0.097 4.362 4.460 -0.000 0.000 0.277 130 C C 2.833 177.736 174.990 -0.145 0.000 1.280 130 C CA 1.225 60.166 59.018 -0.129 0.000 1.744 130 C CB -1.244 26.463 27.740 -0.056 0.000 1.989 130 C HN 0.758 nan 8.230 nan 0.000 0.491 131 Q N 0.455 120.160 119.800 -0.158 0.000 2.084 131 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 131 Q C 2.197 178.085 176.000 -0.186 0.000 0.978 131 Q CA 1.649 57.378 55.803 -0.124 0.000 0.844 131 Q CB 0.020 28.714 28.738 -0.073 0.000 0.898 131 Q HN 0.553 nan 8.270 nan 0.000 0.426 132 V N 1.193 120.899 119.914 -0.346 0.000 2.261 132 V HA -0.291 3.828 4.120 -0.000 0.000 0.246 132 V C 2.349 178.305 176.094 -0.230 0.000 1.047 132 V CA 1.389 63.486 62.300 -0.338 0.000 1.015 132 V CB -0.539 30.940 31.823 -0.574 0.000 0.642 132 V HN 0.402 nan 8.190 nan 0.000 0.446 133 I N -0.238 120.196 120.570 -0.228 0.000 2.113 133 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 133 I C 2.427 178.468 176.117 -0.127 0.000 1.070 133 I CA 1.821 63.026 61.300 -0.159 0.000 1.332 133 I CB -1.339 36.581 38.000 -0.134 0.000 1.044 133 I HN 0.253 nan 8.210 nan 0.000 0.402 134 L N -0.403 120.759 121.223 -0.102 0.000 1.989 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 134 L C 2.741 179.570 176.870 -0.068 0.000 1.071 134 L CA 1.270 56.071 54.840 -0.066 0.000 0.749 134 L CB -0.591 41.449 42.059 -0.031 0.000 0.890 134 L HN 0.209 nan 8.230 nan 0.000 0.431 135 M N -0.156 119.409 119.600 -0.057 0.000 2.117 135 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 135 M C 2.405 178.660 176.300 -0.075 0.000 1.065 135 M CA 1.812 57.095 55.300 -0.029 0.000 1.114 135 M CB -1.857 30.739 32.600 -0.006 0.000 1.361 135 M HN 0.321 nan 8.290 nan 0.000 0.408 136 G N -0.130 108.603 108.800 -0.112 0.000 2.440 136 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 136 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 136 G C 1.671 176.450 174.900 -0.201 0.000 1.154 136 G CA 1.332 46.354 45.100 -0.130 0.000 0.767 136 G HN 0.541 nan 8.290 nan 0.000 0.552 137 A N 0.571 123.229 122.820 -0.270 0.000 1.855 137 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 137 A C 2.742 179.843 177.584 -0.803 0.000 1.191 137 A CA 2.743 54.453 52.037 -0.546 0.000 0.613 137 A CB -0.977 17.740 19.000 -0.473 0.000 0.829 137 A HN 0.947 nan 8.150 nan 0.000 0.442 138 V N -2.367 117.312 119.914 -0.393 0.000 2.515 138 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 138 V C 1.947 178.003 176.094 -0.062 0.000 1.058 138 V CA 2.266 64.486 62.300 -0.133 0.000 1.064 138 V CB -0.845 31.017 31.823 0.065 0.000 0.675 138 V HN 0.450 nan 8.190 nan 0.000 0.461 139 E N 1.508 121.661 120.200 -0.077 0.000 2.106 139 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 139 E C 2.313 178.886 176.600 -0.045 0.000 0.984 139 E CA 1.558 57.941 56.400 -0.027 0.000 0.806 139 E CB -0.747 28.944 29.700 -0.015 0.000 0.750 139 E HN 0.718 nan 8.360 nan 0.000 0.458 140 G N 0.148 108.874 108.800 -0.124 0.000 2.418 140 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 140 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 140 G C 1.503 176.423 174.900 0.033 0.000 1.158 140 G CA 0.597 45.643 45.100 -0.090 0.000 0.771 140 G HN 0.324 nan 8.290 nan 0.000 0.545 141 Y N 0.217 120.523 120.300 0.009 0.000 2.274 141 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 141 Y C 3.002 178.901 175.900 -0.001 0.000 1.145 141 Y CA 0.966 59.076 58.100 0.016 0.000 1.203 141 Y CB -0.030 38.452 38.460 0.038 0.000 0.984 141 Y HN 0.112 nan 8.280 nan 0.000 0.533 142 R N 0.378 120.957 120.500 0.131 0.000 2.189 142 R HA -0.129 4.211 4.340 -0.000 0.000 0.223 142 R C 1.518 177.824 176.300 0.011 0.000 1.092 142 R CA 0.947 57.060 56.100 0.022 0.000 0.989 142 R CB 0.026 30.309 30.300 -0.029 0.000 0.876 142 R HN 0.276 nan 8.270 nan 0.000 0.457 143 I N -0.389 120.200 120.570 0.031 0.000 2.729 143 I HA 0.070 4.240 4.170 -0.000 0.000 0.256 143 I C 2.013 178.149 176.117 0.031 0.000 1.115 143 I CA 1.038 62.348 61.300 0.018 0.000 1.446 143 I CB -0.944 37.062 38.000 0.010 0.000 1.176 143 I HN 0.164 nan 8.210 nan 0.000 0.446 144 A N 0.037 122.891 122.820 0.058 0.000 2.267 144 A HA 0.528 4.848 4.320 -0.000 0.000 0.213 144 A C 1.189 178.814 177.584 0.068 0.000 1.192 144 A CA 0.577 52.650 52.037 0.060 0.000 0.851 144 A CB -0.287 18.753 19.000 0.066 0.000 0.881 144 A HN 0.542 nan 8.150 nan 0.000 0.494 145 G N -2.661 106.193 108.800 0.089 0.000 2.699 145 G HA2 0.467 4.426 3.960 -0.000 0.000 0.686 145 G HA3 0.467 4.426 3.960 -0.000 0.000 0.686 145 G C 0.120 175.051 174.900 0.052 0.000 1.301 145 G CA -0.389 44.750 45.100 0.064 0.000 0.816 145 G HN 1.851 nan 8.290 nan 0.000 0.595 146 G N -0.741 108.019 108.800 -0.067 0.000 2.510 146 G HA2 0.773 4.733 3.960 -0.000 0.000 0.277 146 G HA3 0.773 4.733 3.960 -0.000 0.000 0.277 146 G C -1.882 172.816 174.900 -0.337 0.000 1.223 146 G CA 0.665 45.583 45.100 -0.304 0.000 0.887 146 G HN 0.763 nan 8.290 nan 0.000 0.485 147 P HA -0.041 nan 4.420 nan 0.000 0.218 147 P C 1.410 178.596 177.300 -0.189 0.000 1.152 147 P CA 1.147 64.055 63.100 -0.321 0.000 0.857 147 P CB 0.094 31.571 31.700 -0.372 0.000 0.787 148 L N -2.843 118.289 121.223 -0.152 0.000 2.700 148 L HA 0.433 4.773 4.340 -0.000 0.000 0.234 148 L C 0.919 177.794 176.870 0.009 0.000 1.156 148 L CA -0.183 54.613 54.840 -0.074 0.000 0.946 148 L CB -0.170 41.852 42.059 -0.062 0.000 1.216 148 L HN 0.071 nan 8.230 nan 0.000 0.493 149 G N -0.133 108.667 108.800 0.001 0.000 2.353 149 G HA2 0.084 4.044 3.960 -0.000 0.000 0.308 149 G HA3 0.084 4.044 3.960 -0.000 0.000 0.308 149 G C -1.807 173.111 174.900 0.030 0.000 1.418 149 G CA -0.798 44.323 45.100 0.036 0.000 0.966 149 G HN -0.108 nan 8.290 nan 0.000 0.638 150 E N -0.831 119.388 120.200 0.032 0.000 2.214 150 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 150 E C 0.238 176.861 176.600 0.038 0.000 0.977 150 E CA -0.488 55.928 56.400 0.027 0.000 0.827 150 E CB 1.845 31.556 29.700 0.018 0.000 1.130 150 E HN 0.542 nan 8.360 nan 0.000 0.394 151 V N 4.879 124.812 119.914 0.032 0.000 2.479 151 V HA 0.067 4.187 4.120 -0.000 0.000 0.281 151 V C 0.638 176.750 176.094 0.031 0.000 1.031 151 V CA 0.190 62.506 62.300 0.028 0.000 1.038 151 V CB 0.831 32.665 31.823 0.019 0.000 0.981 151 V HN 0.658 nan 8.190 nan 0.000 0.478 152 V N 2.473 122.411 119.914 0.039 0.000 3.054 152 V HA 0.269 4.389 4.120 -0.000 0.000 0.227 152 V C 0.392 176.521 176.094 0.058 0.000 1.252 152 V CA 0.293 62.622 62.300 0.048 0.000 1.279 152 V CB 0.426 32.283 31.823 0.056 0.000 1.118 152 V HN 0.829 nan 8.190 nan 0.000 0.504 153 D N 0.346 120.793 120.400 0.077 0.000 2.461 153 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 153 D C -1.989 174.331 176.300 0.033 0.000 1.094 153 D CA -1.861 52.197 54.000 0.097 0.000 0.868 153 D CB 2.229 43.153 40.800 0.206 0.000 1.062 153 D HN -0.018 nan 8.370 nan 0.000 0.530 154 P HA -0.186 nan 4.420 nan 0.000 0.222 154 P C 1.361 178.565 177.300 -0.159 0.000 1.155 154 P CA 1.292 64.348 63.100 -0.074 0.000 0.890 154 P CB 0.363 32.018 31.700 -0.074 0.000 0.790 155 L N -4.777 116.290 121.223 -0.260 0.000 2.463 155 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 155 L C 0.420 176.897 176.870 -0.655 0.000 1.088 155 L CA 0.393 54.903 54.840 -0.549 0.000 0.849 155 L CB -0.118 41.421 42.059 -0.868 0.000 1.012 155 L HN -0.048 nan 8.230 nan 0.000 0.468 156 Y N -0.928 119.403 120.300 0.052 0.000 2.562 156 Y HA 0.309 4.859 4.550 -0.000 0.000 0.363 156 Y C -1.652 174.308 175.900 0.100 0.000 0.991 156 Y CA -2.282 55.895 58.100 0.129 0.000 1.121 156 Y CB -0.199 38.450 38.460 0.314 0.000 1.159 156 Y HN -0.064 nan 8.280 nan 0.000 0.651 157 P HA -0.082 nan 4.420 nan 0.000 0.215 157 P C 1.306 178.702 177.300 0.160 0.000 1.153 157 P CA 2.010 65.178 63.100 0.113 0.000 0.853 157 P CB 0.334 32.056 31.700 0.038 0.000 0.788 158 G N -1.629 107.283 108.800 0.186 0.000 2.552 158 G HA2 0.009 3.969 3.960 -0.000 0.000 0.265 158 G HA3 0.009 3.969 3.960 -0.000 0.000 0.265 158 G C 0.808 175.788 174.900 0.133 0.000 1.234 158 G CA 0.022 45.192 45.100 0.116 0.000 0.944 158 G HN 0.652 nan 8.290 nan 0.000 0.568 159 G N -1.535 107.288 108.800 0.038 0.000 2.665 159 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.326 159 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.326 159 G C 1.744 176.615 174.900 -0.048 0.000 1.231 159 G CA 2.433 47.535 45.100 0.003 0.000 0.992 159 G HN 2.159 nan 8.290 nan 0.000 0.549 160 S N 0.410 116.037 115.700 -0.122 0.000 2.419 160 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 160 S C 1.736 176.058 174.600 -0.462 0.000 1.019 160 S CA 2.064 60.062 58.200 -0.337 0.000 0.982 160 S CB -0.255 62.629 63.200 -0.527 0.000 0.789 160 S HN 0.432 nan 8.310 nan 0.000 0.490 161 F N 0.977 120.915 119.950 -0.021 0.000 2.692 161 F HA 0.261 4.788 4.527 -0.000 0.000 0.303 161 F C 0.789 176.582 175.800 -0.012 0.000 1.114 161 F CA -0.124 57.867 58.000 -0.014 0.000 1.361 161 F CB 0.283 39.280 39.000 -0.005 0.000 1.063 161 F HN 0.029 nan 8.300 nan 0.000 0.550 162 D N -0.421 120.013 120.400 0.057 0.000 3.100 162 D HA 0.129 4.769 4.640 -0.000 0.000 0.350 162 D C -1.559 174.726 176.300 -0.024 0.000 1.310 162 D CA -1.554 52.459 54.000 0.023 0.000 0.741 162 D CB 0.374 41.175 40.800 0.001 0.000 1.248 162 D HN -0.127 nan 8.370 nan 0.000 0.527 163 P HA -0.170 nan 4.420 nan 0.000 0.216 163 P C 1.384 178.661 177.300 -0.040 0.000 1.154 163 P CA 0.855 63.922 63.100 -0.054 0.000 0.865 163 P CB 0.303 31.964 31.700 -0.066 0.000 0.789 164 L N -1.458 119.748 121.223 -0.028 0.000 2.627 164 L HA 0.195 4.534 4.340 -0.000 0.000 0.233 164 L C 1.458 178.312 176.870 -0.027 0.000 1.144 164 L CA 0.485 55.311 54.840 -0.023 0.000 0.892 164 L CB -1.382 40.669 42.059 -0.013 0.000 1.039 164 L HN 0.076 nan 8.230 nan 0.000 0.442 165 G N 1.000 109.778 108.800 -0.037 0.000 2.379 165 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.297 165 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.297 165 G C 0.933 175.802 174.900 -0.052 0.000 1.004 165 G CA 0.333 45.401 45.100 -0.054 0.000 0.921 165 G HN 0.429 nan 8.290 nan 0.000 0.511 166 L N -1.329 119.875 121.223 -0.033 0.000 2.353 166 L HA 0.003 4.343 4.340 -0.000 0.000 0.220 166 L C 2.686 179.541 176.870 -0.025 0.000 1.133 166 L CA 1.500 56.331 54.840 -0.014 0.000 0.798 166 L CB -0.260 41.806 42.059 0.013 0.000 0.922 166 L HN 0.530 nan 8.230 nan 0.000 0.445 167 A N -1.618 121.143 122.820 -0.098 0.000 2.423 167 A HA 0.035 4.355 4.320 -0.000 0.000 0.246 167 A C 1.385 178.785 177.584 -0.307 0.000 1.278 167 A CA -0.178 51.726 52.037 -0.222 0.000 0.903 167 A CB -0.113 18.580 19.000 -0.512 0.000 0.997 167 A HN 0.179 nan 8.150 nan 0.000 0.510 168 D N 0.859 121.156 120.400 -0.171 0.000 2.123 168 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 168 D C 0.337 176.580 176.300 -0.095 0.000 0.992 168 D CA 1.253 55.170 54.000 -0.139 0.000 0.833 168 D CB -0.032 40.719 40.800 -0.082 0.000 0.954 168 D HN 0.586 nan 8.370 nan 0.000 0.455 169 D N -0.138 120.234 120.400 -0.047 0.000 2.317 169 D HA 0.069 4.709 4.640 -0.000 0.000 0.252 169 D C -1.751 174.575 176.300 0.043 0.000 1.174 169 D CA -1.737 52.261 54.000 -0.004 0.000 0.866 169 D CB 1.850 42.656 40.800 0.009 0.000 1.127 169 D HN -0.206 nan 8.370 nan 0.000 0.467 170 P HA -0.211 nan 4.420 nan 0.000 0.217 170 P C 0.864 178.215 177.300 0.085 0.000 1.162 170 P CA 1.323 64.479 63.100 0.093 0.000 0.901 170 P CB 0.197 31.920 31.700 0.038 0.000 0.793 171 E N -1.091 119.134 120.200 0.042 0.000 2.072 171 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 171 E C 2.061 178.699 176.600 0.063 0.000 0.985 171 E CA 1.131 57.548 56.400 0.028 0.000 0.801 171 E CB -0.440 29.272 29.700 0.021 0.000 0.750 171 E HN 0.135 nan 8.360 nan 0.000 0.452 172 A N 1.007 123.876 122.820 0.083 0.000 1.930 172 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 172 A C 1.921 179.597 177.584 0.154 0.000 1.175 172 A CA 0.858 52.953 52.037 0.096 0.000 0.627 172 A CB -0.617 18.427 19.000 0.074 0.000 0.815 172 A HN 0.296 nan 8.150 nan 0.000 0.443 173 F N 1.294 121.223 119.950 -0.035 0.000 2.095 173 F HA -0.142 4.384 4.527 -0.000 0.000 0.298 173 F C 2.571 178.330 175.800 -0.069 0.000 1.104 173 F CA 0.913 58.875 58.000 -0.064 0.000 1.232 173 F CB -0.971 37.978 39.000 -0.085 0.000 0.987 173 F HN 0.260 nan 8.300 nan 0.000 0.475 174 A N -0.349 122.425 122.820 -0.077 0.000 1.940 174 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 174 A C 2.322 179.943 177.584 0.060 0.000 1.176 174 A CA 1.857 53.801 52.037 -0.156 0.000 0.631 174 A CB -0.913 17.942 19.000 -0.243 0.000 0.814 174 A HN 0.543 nan 8.150 nan 0.000 0.446 175 E N -0.396 119.856 120.200 0.087 0.000 2.046 175 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 175 E C 2.001 178.597 176.600 -0.007 0.000 0.982 175 E CA 0.816 57.269 56.400 0.088 0.000 0.800 175 E CB -0.175 29.590 29.700 0.108 0.000 0.756 175 E HN 0.629 nan 8.360 nan 0.000 0.449 176 L N 0.870 122.108 121.223 0.024 0.000 2.079 176 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 176 L C 2.522 179.384 176.870 -0.014 0.000 1.081 176 L CA 1.285 56.139 54.840 0.023 0.000 0.752 176 L CB -0.273 41.846 42.059 0.100 0.000 0.896 176 L HN 0.052 nan 8.230 nan 0.000 0.433 177 K N -0.567 119.788 120.400 -0.076 0.000 2.097 177 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 177 K C 2.035 178.601 176.600 -0.057 0.000 1.049 177 K CA 1.197 57.421 56.287 -0.105 0.000 0.933 177 K CB -0.157 32.163 32.500 -0.300 0.000 0.717 177 K HN 0.118 nan 8.250 nan 0.000 0.442 178 V N 1.814 121.663 119.914 -0.107 0.000 2.295 178 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 178 V C 2.014 177.977 176.094 -0.218 0.000 1.049 178 V CA 1.704 63.875 62.300 -0.216 0.000 1.024 178 V CB -0.362 31.184 31.823 -0.463 0.000 0.648 178 V HN 0.300 nan 8.190 nan 0.000 0.447 179 K N -0.137 120.145 120.400 -0.198 0.000 2.063 179 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 179 K C 2.230 178.785 176.600 -0.074 0.000 1.048 179 K CA 1.911 58.109 56.287 -0.147 0.000 0.928 179 K CB -0.219 32.223 32.500 -0.096 0.000 0.713 179 K HN 0.562 nan 8.250 nan 0.000 0.442 180 E N 1.176 121.358 120.200 -0.030 0.000 2.031 180 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 180 E C 2.038 178.641 176.600 0.005 0.000 0.994 180 E CA 1.029 57.435 56.400 0.010 0.000 0.800 180 E CB -0.041 29.699 29.700 0.066 0.000 0.752 180 E HN 0.273 nan 8.360 nan 0.000 0.447 181 I N 0.390 120.965 120.570 0.008 0.000 2.493 181 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 181 I C 1.956 178.068 176.117 -0.008 0.000 1.160 181 I CA 0.989 62.299 61.300 0.017 0.000 1.445 181 I CB 0.045 38.069 38.000 0.040 0.000 1.086 181 I HN 0.073 nan 8.210 nan 0.000 0.433 182 K N 0.232 120.605 120.400 -0.045 0.000 2.116 182 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 182 K C 1.708 178.275 176.600 -0.056 0.000 1.052 182 K CA 0.841 57.092 56.287 -0.061 0.000 0.952 182 K CB -0.237 32.197 32.500 -0.110 0.000 0.729 182 K HN 0.426 nan 8.250 nan 0.000 0.446 183 N N 0.640 119.311 118.700 -0.048 0.000 2.270 183 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 183 N C 1.909 177.404 175.510 -0.025 0.000 1.016 183 N CA 1.022 54.050 53.050 -0.036 0.000 0.870 183 N CB 0.029 38.499 38.487 -0.029 0.000 0.979 183 N HN 0.255 nan 8.380 nan 0.000 0.431 184 G N 1.273 110.065 108.800 -0.013 0.000 2.404 184 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 184 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 184 G C 1.715 176.622 174.900 0.011 0.000 1.174 184 G CA 0.274 45.376 45.100 0.003 0.000 0.780 184 G HN 0.269 nan 8.290 nan 0.000 0.537 185 R N -0.584 119.919 120.500 0.005 0.000 2.092 185 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 185 R C 2.441 178.753 176.300 0.021 0.000 1.119 185 R CA 0.936 57.045 56.100 0.016 0.000 0.970 185 R CB -0.410 29.889 30.300 -0.003 0.000 0.864 185 R HN 0.373 nan 8.270 nan 0.000 0.440 186 L N 0.634 121.843 121.223 -0.023 0.000 2.056 186 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 186 L C 2.211 179.087 176.870 0.009 0.000 1.078 186 L CA 1.920 56.740 54.840 -0.033 0.000 0.749 186 L CB -0.571 41.448 42.059 -0.066 0.000 0.901 186 L HN 0.099 nan 8.230 nan 0.000 0.433 187 A N -0.560 122.245 122.820 -0.025 0.000 1.933 187 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 187 A C 2.274 179.804 177.584 -0.089 0.000 1.175 187 A CA 2.136 54.127 52.037 -0.076 0.000 0.628 187 A CB -0.563 18.400 19.000 -0.062 0.000 0.814 187 A HN 0.557 nan 8.150 nan 0.000 0.444 188 M N -2.266 117.329 119.600 -0.010 0.000 2.099 188 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 188 M C 2.165 178.475 176.300 0.017 0.000 1.067 188 M CA 1.687 56.991 55.300 0.006 0.000 1.124 188 M CB -0.482 32.153 32.600 0.059 0.000 1.353 188 M HN 0.515 nan 8.290 nan 0.000 0.410 189 F N 1.089 120.988 119.950 -0.085 0.000 2.091 189 F HA -0.266 4.260 4.527 -0.000 0.000 0.299 189 F C 2.484 178.232 175.800 -0.087 0.000 1.103 189 F CA 2.041 60.005 58.000 -0.060 0.000 1.228 189 F CB -0.234 38.731 39.000 -0.057 0.000 0.984 189 F HN 0.036 nan 8.300 nan 0.000 0.477 190 S N 0.013 115.721 115.700 0.014 0.000 2.383 190 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 190 S C 1.970 176.169 174.600 -0.668 0.000 1.026 190 S CA 1.276 59.309 58.200 -0.279 0.000 0.981 190 S CB -0.258 62.742 63.200 -0.333 0.000 0.818 190 S HN 0.290 nan 8.310 nan 0.000 0.472 191 M N 0.324 119.539 119.600 -0.641 0.000 2.213 191 M HA 0.033 4.513 4.480 -0.000 0.000 0.263 191 M C 1.822 177.598 176.300 -0.873 0.000 1.062 191 M CA 1.062 55.830 55.300 -0.886 0.000 1.105 191 M CB -1.201 30.984 32.600 -0.693 0.000 1.385 191 M HN 0.337 nan 8.290 nan 0.000 0.417 192 F N 0.811 120.420 119.950 -0.567 0.000 2.134 192 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 192 F C 2.210 177.857 175.800 -0.254 0.000 1.097 192 F CA 1.640 59.441 58.000 -0.331 0.000 1.264 192 F CB -0.739 38.101 39.000 -0.266 0.000 1.001 192 F HN 0.179 nan 8.300 nan 0.000 0.479 193 G N -0.225 108.433 108.800 -0.237 0.000 2.421 193 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 193 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 193 G C 1.907 176.812 174.900 0.010 0.000 1.171 193 G CA 0.850 45.861 45.100 -0.149 0.000 0.775 193 G HN 0.464 nan 8.290 nan 0.000 0.543 194 F N -0.197 119.614 119.950 -0.232 0.000 2.120 194 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 194 F C 2.586 178.475 175.800 0.148 0.000 1.095 194 F CA 0.433 58.379 58.000 -0.090 0.000 1.249 194 F CB -0.242 38.526 39.000 -0.386 0.000 0.995 194 F HN 0.044 nan 8.300 nan 0.000 0.480 195 F N 0.197 120.230 119.950 0.139 0.000 2.075 195 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 195 F C 2.386 178.109 175.800 -0.129 0.000 1.113 195 F CA 0.732 58.763 58.000 0.052 0.000 1.218 195 F CB -1.569 37.346 39.000 -0.143 0.000 0.984 195 F HN -0.274 nan 8.300 nan 0.000 0.472 196 V N -0.119 119.724 119.914 -0.118 0.000 2.343 196 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 196 V C 2.291 178.287 176.094 -0.163 0.000 1.051 196 V CA 1.800 63.960 62.300 -0.232 0.000 1.036 196 V CB -0.890 30.711 31.823 -0.371 0.000 0.654 196 V HN 0.361 nan 8.190 nan 0.000 0.451 197 Q N -0.139 119.609 119.800 -0.087 0.000 2.135 197 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 197 Q C 2.419 178.348 176.000 -0.119 0.000 0.981 197 Q CA 1.746 57.492 55.803 -0.095 0.000 0.856 197 Q CB -0.407 28.336 28.738 0.009 0.000 0.902 197 Q HN 0.691 nan 8.270 nan 0.000 0.425 198 A N 0.987 123.762 122.820 -0.074 0.000 1.873 198 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 198 A C 2.038 179.356 177.584 -0.443 0.000 1.186 198 A CA 1.095 52.905 52.037 -0.377 0.000 0.616 198 A CB -0.586 18.050 19.000 -0.607 0.000 0.823 198 A HN 0.288 nan 8.150 nan 0.000 0.442 199 I N -0.538 119.856 120.570 -0.294 0.000 2.226 199 I HA -0.210 3.959 4.170 -0.000 0.000 0.245 199 I C 2.313 178.353 176.117 -0.128 0.000 1.100 199 I CA 1.155 62.322 61.300 -0.221 0.000 1.374 199 I CB -0.172 37.721 38.000 -0.179 0.000 1.057 199 I HN 0.171 nan 8.210 nan 0.000 0.413 200 V N 0.296 120.102 119.914 -0.180 0.000 2.302 200 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 200 V C 2.580 178.454 176.094 -0.368 0.000 1.036 200 V CA 2.336 64.532 62.300 -0.173 0.000 1.020 200 V CB -0.833 30.793 31.823 -0.328 0.000 0.657 200 V HN 0.599 nan 8.190 nan 0.000 0.453 201 T N -2.334 111.933 114.554 -0.478 0.000 3.054 201 T HA 0.186 4.536 4.350 -0.000 0.000 0.259 201 T C 1.641 176.282 174.700 -0.099 0.000 1.092 201 T CA 1.110 62.955 62.100 -0.425 0.000 1.121 201 T CB 0.326 68.999 68.868 -0.325 0.000 0.912 201 T HN 1.035 nan 8.240 nan 0.000 0.489 202 G N 1.348 110.085 108.800 -0.106 0.000 2.166 202 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 202 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 202 G C -0.037 174.965 174.900 0.171 0.000 0.986 202 G CA 0.689 45.780 45.100 -0.014 0.000 0.683 202 G HN 0.736 nan 8.290 nan 0.000 0.527 203 K N -0.692 119.815 120.400 0.179 0.000 2.378 203 K HA 0.636 4.956 4.320 -0.000 0.000 0.244 203 K C 0.796 177.531 176.600 0.224 0.000 1.039 203 K CA -0.550 55.848 56.287 0.184 0.000 0.863 203 K CB 1.414 33.972 32.500 0.097 0.000 1.326 203 K HN 0.281 nan 8.250 nan 0.000 0.460 204 G N 0.893 109.713 108.800 0.035 0.000 2.594 204 G HA2 0.123 4.083 3.960 -0.000 0.000 0.243 204 G HA3 0.123 4.083 3.960 -0.000 0.000 0.243 204 G C -1.963 172.949 174.900 0.020 0.000 1.229 204 G CA -1.013 44.070 45.100 -0.029 0.000 0.843 204 G HN 0.255 nan 8.290 nan 0.000 0.578 205 P HA -0.093 nan 4.420 nan 0.000 0.215 205 P C 2.042 179.314 177.300 -0.045 0.000 1.153 205 P CA 0.861 63.880 63.100 -0.134 0.000 0.853 205 P CB 0.144 31.461 31.700 -0.639 0.000 0.788 206 L N -0.685 120.510 121.223 -0.047 0.000 2.156 206 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 206 L C 2.538 179.422 176.870 0.023 0.000 1.095 206 L CA 1.281 56.122 54.840 0.002 0.000 0.770 206 L CB -0.829 41.224 42.059 -0.010 0.000 0.914 206 L HN 0.052 nan 8.230 nan 0.000 0.439 207 E N 0.801 121.010 120.200 0.014 0.000 2.150 207 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 207 E C 1.776 178.416 176.600 0.066 0.000 0.985 207 E CA 0.981 57.401 56.400 0.034 0.000 0.814 207 E CB 0.085 29.799 29.700 0.024 0.000 0.752 207 E HN 0.553 nan 8.360 nan 0.000 0.466 208 N N 0.180 118.922 118.700 0.069 0.000 2.104 208 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 208 N C 1.881 177.469 175.510 0.129 0.000 1.024 208 N CA 0.818 53.926 53.050 0.097 0.000 0.853 208 N CB -0.069 38.461 38.487 0.071 0.000 1.008 208 N HN 0.096 nan 8.380 nan 0.000 0.424 209 L N 1.240 122.532 121.223 0.115 0.000 2.056 209 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 209 L C 2.166 179.125 176.870 0.148 0.000 1.078 209 L CA 1.350 56.279 54.840 0.149 0.000 0.749 209 L CB -0.740 41.390 42.059 0.119 0.000 0.901 209 L HN 0.078 nan 8.230 nan 0.000 0.433 210 A N -0.866 122.015 122.820 0.102 0.000 1.902 210 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 210 A C 1.998 179.637 177.584 0.091 0.000 1.181 210 A CA 1.790 53.875 52.037 0.080 0.000 0.623 210 A CB -0.773 18.261 19.000 0.056 0.000 0.818 210 A HN 0.514 nan 8.150 nan 0.000 0.443 211 D N -1.308 119.160 120.400 0.113 0.000 2.117 211 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 211 D C 1.764 178.156 176.300 0.153 0.000 0.987 211 D CA 1.802 55.875 54.000 0.122 0.000 0.829 211 D CB -0.528 40.357 40.800 0.142 0.000 0.961 211 D HN 0.681 nan 8.370 nan 0.000 0.460 212 H N 0.882 120.001 119.070 0.082 0.000 2.293 212 H HA 0.000 4.556 4.556 -0.000 0.000 0.300 212 H C 2.194 177.563 175.328 0.068 0.000 1.082 212 H CA 1.253 57.351 56.048 0.084 0.000 1.308 212 H CB -0.526 29.290 29.762 0.090 0.000 1.375 212 H HN 0.037 nan 8.280 nan 0.000 0.495 213 L N -0.305 120.921 121.223 0.006 0.000 2.131 213 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 213 L C 2.724 179.565 176.870 -0.049 0.000 1.092 213 L CA 0.893 55.693 54.840 -0.067 0.000 0.759 213 L CB -0.641 41.426 42.059 0.013 0.000 0.903 213 L HN 0.422 nan 8.230 nan 0.000 0.435 214 A N -1.213 121.605 122.820 -0.004 0.000 2.015 214 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 214 A C 0.780 178.358 177.584 -0.010 0.000 1.163 214 A CA 1.537 53.576 52.037 0.003 0.000 0.646 214 A CB -0.061 18.954 19.000 0.026 0.000 0.806 214 A HN 0.431 nan 8.150 nan 0.000 0.448 215 D N -3.104 117.281 120.400 -0.025 0.000 2.684 215 D HA 0.182 4.822 4.640 -0.000 0.000 0.233 215 D C -2.565 173.711 176.300 -0.040 0.000 1.374 215 D CA -0.975 53.011 54.000 -0.022 0.000 0.906 215 D CB 0.602 41.408 40.800 0.010 0.000 1.526 215 D HN -0.110 nan 8.370 nan 0.000 0.518 216 P HA -0.160 nan 4.420 nan 0.000 0.216 216 P C 1.657 178.993 177.300 0.060 0.000 1.157 216 P CA 0.810 63.769 63.100 -0.236 0.000 0.880 216 P CB 0.509 32.051 31.700 -0.263 0.000 0.791 217 V N -0.287 119.660 119.914 0.054 0.000 2.427 217 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 217 V C 1.963 178.125 176.094 0.112 0.000 1.051 217 V CA 1.855 64.213 62.300 0.098 0.000 1.048 217 V CB -0.987 30.872 31.823 0.059 0.000 0.666 217 V HN 0.167 nan 8.190 nan 0.000 0.456 218 N N 0.027 118.776 118.700 0.082 0.000 2.409 218 N HA 0.017 4.756 4.740 -0.000 0.000 0.174 218 N C 0.379 175.939 175.510 0.085 0.000 1.037 218 N CA 0.371 53.464 53.050 0.071 0.000 0.898 218 N CB -0.007 38.502 38.487 0.036 0.000 1.010 218 N HN 0.413 nan 8.380 nan 0.000 0.445 219 N N 2.107 120.881 118.700 0.124 0.000 3.105 219 N HA 0.117 4.857 4.740 -0.000 0.000 0.256 219 N C -0.759 174.928 175.510 0.294 0.000 1.174 219 N CA -0.167 52.981 53.050 0.165 0.000 1.030 219 N CB 0.304 38.883 38.487 0.153 0.000 1.305 219 N HN 0.397 nan 8.380 nan 0.000 0.509 220 N N -1.654 117.193 118.700 0.244 0.000 3.204 220 N HA 0.476 5.216 4.740 -0.000 0.000 0.285 220 N C 0.680 176.329 175.510 0.232 0.000 1.536 220 N CA -0.791 52.395 53.050 0.226 0.000 0.832 220 N CB 0.130 38.752 38.487 0.225 0.000 1.645 220 N HN -0.086 nan 8.380 nan 0.000 0.586 221 A N -0.553 122.327 122.820 0.100 0.000 1.948 221 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 221 A C 1.375 178.997 177.584 0.063 0.000 1.177 221 A CA 1.393 53.476 52.037 0.077 0.000 0.636 221 A CB -1.401 17.462 19.000 -0.228 0.000 0.815 221 A HN 0.729 nan 8.150 nan 0.000 0.449 222 W N 0.055 121.451 121.300 0.161 0.000 2.424 222 W HA -0.126 4.534 4.660 -0.000 0.000 0.264 222 W C 2.086 178.630 176.519 0.042 0.000 1.229 222 W CA 0.876 58.282 57.345 0.102 0.000 1.208 222 W CB -0.311 29.189 29.460 0.066 0.000 1.127 222 W HN 0.525 nan 8.180 nan 0.000 0.588 223 N N -0.224 118.547 118.700 0.118 0.000 2.453 223 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 223 N C 0.643 175.892 175.510 -0.436 0.000 1.041 223 N CA 0.779 53.688 53.050 -0.234 0.000 0.900 223 N CB -0.172 38.009 38.487 -0.509 0.000 0.961 223 N HN 0.109 nan 8.380 nan 0.000 0.443 224 F N -0.677 119.348 119.950 0.125 0.000 2.706 224 F HA 0.440 4.967 4.527 -0.000 0.000 0.313 224 F C 1.816 177.728 175.800 0.186 0.000 1.096 224 F CA -0.447 57.636 58.000 0.137 0.000 1.219 224 F CB 0.009 39.095 39.000 0.144 0.000 1.051 224 F HN -0.066 nan 8.300 nan 0.000 0.568 225 A N 0.266 123.282 122.820 0.326 0.000 2.139 225 A HA -0.202 4.117 4.320 -0.000 0.000 0.221 225 A C 1.993 179.741 177.584 0.273 0.000 1.159 225 A CA 2.203 54.428 52.037 0.313 0.000 0.662 225 A CB -1.118 18.154 19.000 0.453 0.000 0.796 225 A HN 0.355 nan 8.150 nan 0.000 0.463 226 T N -4.663 110.026 114.554 0.225 0.000 3.228 226 T HA 0.185 4.535 4.350 -0.000 0.000 0.278 226 T C 0.492 175.268 174.700 0.128 0.000 1.014 226 T CA -0.059 62.141 62.100 0.165 0.000 0.904 226 T CB -0.308 68.622 68.868 0.103 0.000 1.110 226 T HN 0.255 nan 8.240 nan 0.000 0.541 227 N N 0.906 119.709 118.700 0.171 0.000 2.398 227 N HA 0.210 4.950 4.740 -0.000 0.000 0.188 227 N C -0.619 174.635 175.510 -0.427 0.000 1.122 227 N CA 0.195 53.177 53.050 -0.113 0.000 0.866 227 N CB -0.036 38.338 38.487 -0.188 0.000 0.970 227 N HN 0.509 nan 8.380 nan 0.000 0.462 228 F N -0.150 119.831 119.950 0.052 0.000 2.790 228 F HA 0.293 4.819 4.527 -0.000 0.000 0.371 228 F C -0.065 175.753 175.800 0.030 0.000 1.293 228 F CA -0.718 57.301 58.000 0.032 0.000 1.205 228 F CB 0.140 39.153 39.000 0.022 0.000 1.047 228 F HN -0.345 nan 8.300 nan 0.000 0.510 229 V N 1.650 121.651 119.914 0.145 0.000 2.488 229 V HA 0.266 4.386 4.120 -0.000 0.000 0.277 229 V C -1.653 174.483 176.094 0.070 0.000 1.046 229 V CA -1.732 60.630 62.300 0.104 0.000 0.986 229 V CB 0.369 32.238 31.823 0.077 0.000 0.989 229 V HN 0.116 nan 8.190 nan 0.000 0.475 230 P HA 0.103 nan 4.420 nan 0.000 0.258 230 P C 0.795 178.114 177.300 0.030 0.000 1.172 230 P CA 0.621 63.749 63.100 0.046 0.000 0.762 230 P CB 0.119 31.844 31.700 0.042 0.000 0.764 231 G N 0.000 108.813 108.800 0.021 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.107 45.100 0.011 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925