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 1zs6_1_A DATA FIRST_RESID 18 DATA SEQUENCE TGAHERTFLA VKPDGVQRRL VGEIVRRFER KGFKLVALKL VQASEELLRE DATA SEQUENCE HYAELRERPF YGRLVKYMAS GPVVAMVWQG LDVVRTSRAL IGATNPADAP DATA SEQUENCE PGTIRGDFCI EVGKNLIHGS DSVESARREI ALWFRADELL CWEDSAGHWL DATA SEQUENCE YE 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.721 174.700 0.036 0.000 1.109 18 T CA 0.000 62.114 62.100 0.023 0.000 1.349 18 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 19 G N 2.169 110.991 108.800 0.036 0.000 2.565 19 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.295 19 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.295 19 G C 1.338 176.275 174.900 0.062 0.000 1.165 19 G CA 0.735 45.858 45.100 0.039 0.000 0.977 19 G HN 1.771 nan 8.290 nan 0.000 0.546 20 A N -1.052 121.788 122.820 0.033 0.000 2.168 20 A HA 0.278 4.597 4.320 -0.001 0.000 0.215 20 A C 1.709 179.278 177.584 -0.027 0.000 1.152 20 A CA 2.258 54.262 52.037 -0.056 0.000 0.716 20 A CB -0.355 18.402 19.000 -0.403 0.000 0.794 20 A HN 0.809 nan 8.150 nan 0.000 0.465 21 H N -0.672 118.348 119.070 -0.084 0.000 2.594 21 H HA 0.242 4.797 4.556 -0.001 0.000 0.279 21 H C 0.469 175.778 175.328 -0.033 0.000 1.042 21 H CA -0.160 55.847 56.048 -0.068 0.000 1.177 21 H CB 0.096 29.810 29.762 -0.081 0.000 1.524 21 H HN 0.660 nan 8.280 nan 0.000 0.537 22 E N 1.658 121.903 120.200 0.074 0.000 2.437 22 E HA 0.071 4.420 4.350 -0.001 0.000 0.263 22 E C -0.306 176.300 176.600 0.011 0.000 1.030 22 E CA -0.040 56.385 56.400 0.043 0.000 0.934 22 E CB 0.609 30.334 29.700 0.041 0.000 0.943 22 E HN 0.328 nan 8.360 nan 0.000 0.444 23 R N 1.888 122.394 120.500 0.010 0.000 2.744 23 R HA 0.380 4.720 4.340 -0.001 0.000 0.279 23 R C -0.835 175.473 176.300 0.014 0.000 0.977 23 R CA -0.756 55.344 56.100 0.000 0.000 0.906 23 R CB 2.312 32.617 30.300 0.009 0.000 1.197 23 R HN 0.465 nan 8.270 nan 0.000 0.463 24 T N 1.018 115.576 114.554 0.007 0.000 2.916 24 T HA 0.520 4.869 4.350 -0.001 0.000 0.292 24 T C -1.586 173.185 174.700 0.119 0.000 1.055 24 T CA -0.549 61.576 62.100 0.041 0.000 1.009 24 T CB 0.928 69.769 68.868 -0.045 0.000 1.118 24 T HN 0.353 nan 8.240 nan 0.000 0.497 25 F N 4.173 124.136 119.950 0.021 0.000 2.415 25 F HA 0.727 5.253 4.527 -0.001 0.000 0.348 25 F C -1.347 174.457 175.800 0.007 0.000 1.119 25 F CA -0.942 57.080 58.000 0.035 0.000 1.069 25 F CB 0.522 39.567 39.000 0.074 0.000 1.124 25 F HN 0.369 nan 8.300 nan 0.000 0.472 26 L N 5.873 126.632 121.223 -0.774 0.000 2.381 26 L HA 0.871 5.210 4.340 -0.001 0.000 0.268 26 L C -0.853 175.431 176.870 -0.977 0.000 0.997 26 L CA -1.215 53.215 54.840 -0.684 0.000 0.818 26 L CB 1.923 43.723 42.059 -0.431 0.000 1.310 26 L HN 0.746 nan 8.230 nan 0.000 0.416 27 A N 2.082 124.532 122.820 -0.617 0.000 2.381 27 A HA 0.676 4.996 4.320 -0.001 0.000 0.299 27 A C -0.822 176.660 177.584 -0.170 0.000 1.049 27 A CA -0.501 51.253 52.037 -0.473 0.000 0.715 27 A CB 1.665 20.308 19.000 -0.594 0.000 1.222 27 A HN 0.356 nan 8.150 nan 0.000 0.428 28 V N 3.948 123.797 119.914 -0.109 0.000 2.446 28 V HA 0.082 4.201 4.120 -0.001 0.000 0.276 28 V C 0.655 176.744 176.094 -0.009 0.000 1.030 28 V CA 0.101 62.385 62.300 -0.027 0.000 1.033 28 V CB 0.115 31.932 31.823 -0.010 0.000 0.993 28 V HN 0.878 nan 8.190 nan 0.000 0.477 29 K N 6.045 126.470 120.400 0.042 0.000 2.149 29 K HA 0.213 4.533 4.320 -0.001 0.000 0.245 29 K C -1.524 175.096 176.600 0.033 0.000 1.024 29 K CA -1.370 54.957 56.287 0.066 0.000 0.899 29 K CB 0.276 32.883 32.500 0.178 0.000 1.038 29 K HN 0.267 nan 8.250 nan 0.000 0.496 30 P HA -0.238 nan 4.420 nan 0.000 0.216 30 P C 0.546 177.877 177.300 0.051 0.000 1.150 30 P CA 1.460 64.517 63.100 -0.072 0.000 0.843 30 P CB 0.032 31.545 31.700 -0.311 0.000 0.787 31 D N -1.203 119.303 120.400 0.176 0.000 2.219 31 D HA -0.083 4.556 4.640 -0.001 0.000 0.205 31 D C 2.095 178.442 176.300 0.077 0.000 0.970 31 D CA 1.431 55.528 54.000 0.163 0.000 0.851 31 D CB -1.275 39.651 40.800 0.209 0.000 0.943 31 D HN 0.165 nan 8.370 nan 0.000 0.488 32 G N 1.114 109.949 108.800 0.058 0.000 2.394 32 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.215 32 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.215 32 G C 1.898 176.792 174.900 -0.009 0.000 1.165 32 G CA 0.882 45.986 45.100 0.008 0.000 0.784 32 G HN 0.279 nan 8.290 nan 0.000 0.535 33 V N 0.497 120.413 119.914 0.004 0.000 2.307 33 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 33 V C 2.741 178.836 176.094 0.002 0.000 1.045 33 V CA 2.199 64.499 62.300 -0.001 0.000 1.024 33 V CB -0.443 31.380 31.823 0.000 0.000 0.651 33 V HN 0.400 nan 8.190 nan 0.000 0.449 34 Q N 0.468 120.277 119.800 0.014 0.000 2.119 34 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 34 Q C 2.144 178.152 176.000 0.014 0.000 0.972 34 Q CA 1.566 57.381 55.803 0.020 0.000 0.847 34 Q CB -0.179 28.582 28.738 0.039 0.000 0.903 34 Q HN 0.535 nan 8.270 nan 0.000 0.433 35 R N 0.017 120.522 120.500 0.009 0.000 2.319 35 R HA 0.147 4.487 4.340 -0.001 0.000 0.204 35 R C -0.298 175.985 176.300 -0.028 0.000 0.954 35 R CA 0.080 56.178 56.100 -0.004 0.000 1.066 35 R CB 0.242 30.540 30.300 -0.004 0.000 0.991 35 R HN 0.075 nan 8.270 nan 0.000 0.486 36 R N 0.093 120.577 120.500 -0.027 0.000 3.336 36 R HA -0.183 4.156 4.340 -0.001 0.000 0.260 36 R C -0.069 176.189 176.300 -0.070 0.000 1.032 36 R CA 0.573 56.653 56.100 -0.033 0.000 0.693 36 R CB -2.422 27.866 30.300 -0.018 0.000 1.134 36 R HN 0.346 nan 8.270 nan 0.000 0.433 37 L N -0.723 120.439 121.223 -0.102 0.000 2.808 37 L HA 0.097 4.437 4.340 -0.001 0.000 0.246 37 L C 1.999 178.797 176.870 -0.119 0.000 1.153 37 L CA -0.146 54.582 54.840 -0.187 0.000 0.956 37 L CB 0.549 42.404 42.059 -0.339 0.000 1.270 37 L HN -0.036 nan 8.230 nan 0.000 0.528 38 V N 0.543 120.427 119.914 -0.051 0.000 2.255 38 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 38 V C 2.608 178.716 176.094 0.023 0.000 1.051 38 V CA 2.393 64.691 62.300 -0.004 0.000 1.018 38 V CB -1.085 30.745 31.823 0.010 0.000 0.641 38 V HN 0.598 nan 8.190 nan 0.000 0.445 39 G N -0.703 108.105 108.800 0.013 0.000 2.440 39 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 39 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 39 G C 1.487 176.409 174.900 0.037 0.000 1.154 39 G CA 1.137 46.258 45.100 0.036 0.000 0.767 39 G HN 0.525 nan 8.290 nan 0.000 0.552 40 E N 0.178 120.370 120.200 -0.013 0.000 2.070 40 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 40 E C 2.506 179.111 176.600 0.008 0.000 1.004 40 E CA 0.931 57.314 56.400 -0.028 0.000 0.805 40 E CB -0.198 29.404 29.700 -0.162 0.000 0.744 40 E HN 0.310 nan 8.360 nan 0.000 0.451 41 I N -0.001 120.575 120.570 0.011 0.000 2.142 41 I HA -0.216 3.953 4.170 -0.001 0.000 0.240 41 I C 2.413 178.674 176.117 0.240 0.000 1.078 41 I CA 0.829 62.197 61.300 0.113 0.000 1.343 41 I CB -1.419 36.656 38.000 0.125 0.000 1.046 41 I HN 0.048 nan 8.210 nan 0.000 0.405 42 V N 0.959 121.019 119.914 0.243 0.000 2.282 42 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 42 V C 2.782 179.045 176.094 0.282 0.000 1.057 42 V CA 2.187 64.706 62.300 0.364 0.000 1.032 42 V CB -0.842 31.174 31.823 0.321 0.000 0.645 42 V HN 0.392 nan 8.190 nan 0.000 0.447 43 R N -0.164 120.434 120.500 0.164 0.000 2.103 43 R HA -0.201 4.138 4.340 -0.001 0.000 0.242 43 R C 2.522 178.838 176.300 0.027 0.000 1.142 43 R CA 1.801 57.962 56.100 0.101 0.000 0.960 43 R CB -0.214 30.124 30.300 0.063 0.000 0.858 43 R HN 0.447 nan 8.270 nan 0.000 0.439 44 R N -1.005 119.470 120.500 -0.041 0.000 2.115 44 R HA -0.105 4.234 4.340 -0.001 0.000 0.230 44 R C 2.000 178.061 176.300 -0.399 0.000 1.111 44 R CA 1.377 57.344 56.100 -0.221 0.000 0.976 44 R CB -0.158 29.963 30.300 -0.299 0.000 0.870 44 R HN 0.261 nan 8.270 nan 0.000 0.445 45 F N 0.702 120.480 119.950 -0.286 0.000 2.416 45 F HA 0.011 4.537 4.527 -0.001 0.000 0.296 45 F C 2.221 177.805 175.800 -0.360 0.000 1.099 45 F CA 0.752 58.430 58.000 -0.535 0.000 1.427 45 F CB -0.043 38.094 39.000 -1.438 0.000 1.079 45 F HN -0.013 nan 8.300 nan 0.000 0.536 46 E N 0.564 120.788 120.200 0.040 0.000 2.028 46 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 46 E C 2.298 178.948 176.600 0.083 0.000 0.988 46 E CA 1.221 57.754 56.400 0.222 0.000 0.799 46 E CB -0.187 29.682 29.700 0.281 0.000 0.755 46 E HN 0.410 nan 8.360 nan 0.000 0.447 47 R N 1.092 121.594 120.500 0.003 0.000 2.193 47 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 47 R C 1.975 178.207 176.300 -0.113 0.000 1.110 47 R CA 1.398 57.473 56.100 -0.041 0.000 0.988 47 R CB -0.130 30.140 30.300 -0.050 0.000 0.871 47 R HN -0.115 nan 8.270 nan 0.000 0.458 48 K N 0.495 120.781 120.400 -0.189 0.000 2.217 48 K HA 0.010 4.329 4.320 -0.001 0.000 0.202 48 K C 1.014 177.369 176.600 -0.407 0.000 1.051 48 K CA 1.434 57.520 56.287 -0.335 0.000 0.952 48 K CB -0.037 32.189 32.500 -0.457 0.000 0.736 48 K HN 0.487 nan 8.250 nan 0.000 0.453 49 G N -1.156 107.499 108.800 -0.241 0.000 2.163 49 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.213 49 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.213 49 G C -0.205 174.668 174.900 -0.046 0.000 0.991 49 G CA -0.145 44.865 45.100 -0.149 0.000 0.653 49 G HN 0.117 nan 8.290 nan 0.000 0.518 50 F N 1.021 121.072 119.950 0.170 0.000 2.410 50 F HA 0.549 5.075 4.527 -0.001 0.000 0.334 50 F C 0.961 177.060 175.800 0.498 0.000 1.134 50 F CA -0.581 57.601 58.000 0.303 0.000 1.227 50 F CB 0.945 40.126 39.000 0.301 0.000 1.194 50 F HN 0.034 nan 8.300 nan 0.000 0.571 51 K N 2.763 123.528 120.400 0.609 0.000 2.213 51 K HA 0.444 4.763 4.320 -0.001 0.000 0.270 51 K C -1.245 175.499 176.600 0.240 0.000 1.002 51 K CA -0.871 55.618 56.287 0.336 0.000 0.868 51 K CB 0.928 33.391 32.500 -0.062 0.000 1.093 51 K HN 0.559 nan 8.250 nan 0.000 0.454 52 L N 6.472 127.736 121.223 0.069 0.000 2.313 52 L HA 0.128 4.468 4.340 -0.001 0.000 0.282 52 L C 0.294 177.131 176.870 -0.056 0.000 1.092 52 L CA 0.291 54.808 54.840 -0.539 0.000 0.831 52 L CB 1.369 42.950 42.059 -0.797 0.000 1.159 52 L HN 0.623 nan 8.230 nan 0.000 0.442 53 V N 2.065 121.854 119.914 -0.207 0.000 3.604 53 V HA 0.778 4.897 4.120 -0.001 0.000 0.277 53 V C 0.423 176.388 176.094 -0.214 0.000 1.399 53 V CA 0.491 62.756 62.300 -0.058 0.000 1.034 53 V CB -0.238 31.543 31.823 -0.070 0.000 0.824 53 V HN 0.864 nan 8.190 nan 0.000 0.439 54 A N 0.514 123.093 122.820 -0.401 0.000 2.574 54 A HA 0.897 5.216 4.320 -0.001 0.000 0.297 54 A C -1.703 175.641 177.584 -0.401 0.000 1.062 54 A CA -0.486 51.235 52.037 -0.526 0.000 0.686 54 A CB 2.371 20.687 19.000 -1.141 0.000 1.285 54 A HN 0.895 nan 8.150 nan 0.000 0.403 55 L N 0.749 121.892 121.223 -0.134 0.000 2.591 55 L HA 0.842 5.181 4.340 -0.001 0.000 0.257 55 L C -1.120 175.860 176.870 0.183 0.000 0.935 55 L CA -0.060 54.799 54.840 0.030 0.000 0.873 55 L CB 2.016 44.023 42.059 -0.086 0.000 1.397 55 L HN 0.895 nan 8.230 nan 0.000 0.414 56 K N 3.800 124.321 120.400 0.201 0.000 2.592 56 K HA 0.468 4.787 4.320 -0.001 0.000 0.259 56 K C -2.239 174.418 176.600 0.095 0.000 0.937 56 K CA -0.675 55.711 56.287 0.165 0.000 0.874 56 K CB 1.515 34.157 32.500 0.237 0.000 1.339 56 K HN 0.614 nan 8.250 nan 0.000 0.425 57 L N 5.516 126.774 121.223 0.059 0.000 2.265 57 L HA 0.565 4.904 4.340 -0.001 0.000 0.288 57 L C -1.019 175.872 176.870 0.035 0.000 1.058 57 L CA -0.159 54.706 54.840 0.040 0.000 0.809 57 L CB 1.283 43.357 42.059 0.025 0.000 1.179 57 L HN 0.390 nan 8.230 nan 0.000 0.429 58 V N 2.265 122.206 119.914 0.045 0.000 3.007 58 V HA 0.600 4.720 4.120 -0.001 0.000 0.311 58 V C -0.725 175.386 176.094 0.028 0.000 1.120 58 V CA -0.932 61.389 62.300 0.034 0.000 0.980 58 V CB 1.737 33.584 31.823 0.040 0.000 1.033 58 V HN 0.744 nan 8.190 nan 0.000 0.429 59 Q N 2.489 122.286 119.800 -0.005 0.000 2.503 59 Q HA 0.706 5.046 4.340 -0.001 0.000 0.227 59 Q C 0.009 175.979 176.000 -0.049 0.000 1.109 59 Q CA 0.150 55.940 55.803 -0.021 0.000 0.922 59 Q CB 0.603 29.323 28.738 -0.029 0.000 1.249 59 Q HN 1.368 nan 8.270 nan 0.000 0.530 60 A N 3.239 126.033 122.820 -0.043 0.000 2.454 60 A HA 0.444 4.763 4.320 -0.001 0.000 0.260 60 A C 0.202 177.702 177.584 -0.140 0.000 1.106 60 A CA -0.014 51.934 52.037 -0.147 0.000 0.780 60 A CB 0.094 18.989 19.000 -0.175 0.000 1.044 60 A HN 0.873 nan 8.150 nan 0.000 0.498 61 S N 2.077 117.672 115.700 -0.175 0.000 2.585 61 S HA 0.129 4.598 4.470 -0.001 0.000 0.273 61 S C 0.703 175.229 174.600 -0.124 0.000 1.339 61 S CA 0.059 58.181 58.200 -0.130 0.000 1.028 61 S CB 0.707 63.830 63.200 -0.129 0.000 0.906 61 S HN 0.721 nan 8.310 nan 0.000 0.528 62 E N 1.217 121.368 120.200 -0.080 0.000 2.118 62 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 62 E C 1.663 178.225 176.600 -0.064 0.000 0.992 62 E CA 1.672 58.036 56.400 -0.060 0.000 0.804 62 E CB -0.156 29.519 29.700 -0.041 0.000 0.741 62 E HN 0.774 nan 8.360 nan 0.000 0.458 63 E N 0.876 121.031 120.200 -0.075 0.000 2.110 63 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 63 E C 1.967 178.506 176.600 -0.103 0.000 0.988 63 E CA 0.584 56.941 56.400 -0.071 0.000 0.804 63 E CB -0.187 29.468 29.700 -0.075 0.000 0.745 63 E HN 0.190 nan 8.360 nan 0.000 0.458 64 L N -0.163 120.952 121.223 -0.180 0.000 2.109 64 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 64 L C 1.894 178.623 176.870 -0.236 0.000 1.086 64 L CA 0.894 55.557 54.840 -0.294 0.000 0.760 64 L CB 0.050 41.808 42.059 -0.502 0.000 0.910 64 L HN 0.158 nan 8.230 nan 0.000 0.437 65 L N -0.542 120.597 121.223 -0.139 0.000 2.179 65 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 65 L C 2.695 179.652 176.870 0.145 0.000 1.096 65 L CA 0.828 55.678 54.840 0.016 0.000 0.779 65 L CB -0.387 41.712 42.059 0.067 0.000 0.922 65 L HN 0.315 nan 8.230 nan 0.000 0.443 66 R N -0.580 119.970 120.500 0.083 0.000 2.193 66 R HA -0.110 4.229 4.340 -0.001 0.000 0.213 66 R C 1.779 178.212 176.300 0.220 0.000 1.055 66 R CA 0.840 57.049 56.100 0.182 0.000 0.995 66 R CB -0.263 30.131 30.300 0.156 0.000 0.893 66 R HN 0.136 nan 8.270 nan 0.000 0.459 67 E N 1.189 121.448 120.200 0.098 0.000 2.170 67 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 67 E C 1.722 178.359 176.600 0.060 0.000 0.981 67 E CA 1.002 57.438 56.400 0.058 0.000 0.830 67 E CB -0.129 29.563 29.700 -0.014 0.000 0.775 67 E HN 0.552 nan 8.360 nan 0.000 0.470 68 H N -1.343 117.693 119.070 -0.057 0.000 2.357 68 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 68 H C 0.477 175.744 175.328 -0.100 0.000 1.082 68 H CA 1.690 57.672 56.048 -0.111 0.000 1.342 68 H CB -0.070 29.598 29.762 -0.157 0.000 1.389 68 H HN 0.159 nan 8.280 nan 0.000 0.511 69 Y N 0.046 120.436 120.300 0.150 0.000 2.683 69 Y HA 0.406 4.955 4.550 -0.001 0.000 0.297 69 Y C 1.927 177.985 175.900 0.262 0.000 1.147 69 Y CA 0.117 58.329 58.100 0.186 0.000 1.274 69 Y CB -0.445 38.197 38.460 0.305 0.000 1.143 69 Y HN 0.389 nan 8.280 nan 0.000 0.527 70 A N 0.222 123.196 122.820 0.257 0.000 1.927 70 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 70 A C 2.067 179.681 177.584 0.049 0.000 1.185 70 A CA 2.189 54.314 52.037 0.148 0.000 0.639 70 A CB -0.329 18.713 19.000 0.071 0.000 0.820 70 A HN 0.561 nan 8.150 nan 0.000 0.451 71 E N -0.543 119.704 120.200 0.078 0.000 2.338 71 E HA -0.045 4.304 4.350 -0.001 0.000 0.197 71 E C 0.856 177.458 176.600 0.002 0.000 1.007 71 E CA 0.664 57.085 56.400 0.036 0.000 0.849 71 E CB -0.195 29.546 29.700 0.068 0.000 0.774 71 E HN 0.693 nan 8.360 nan 0.000 0.506 72 L N 0.194 121.433 121.223 0.027 0.000 2.741 72 L HA 0.225 4.564 4.340 -0.001 0.000 0.237 72 L C 1.918 178.515 176.870 -0.454 0.000 1.178 72 L CA -0.288 54.518 54.840 -0.057 0.000 0.973 72 L CB -0.006 42.149 42.059 0.160 0.000 1.255 72 L HN -0.025 nan 8.230 nan 0.000 0.498 73 R N 1.074 121.146 120.500 -0.713 0.000 2.134 73 R HA -0.200 4.140 4.340 -0.001 0.000 0.248 73 R C 1.345 177.186 176.300 -0.766 0.000 1.143 73 R CA 1.679 57.065 56.100 -1.190 0.000 0.957 73 R CB 0.018 29.977 30.300 -0.569 0.000 0.867 73 R HN 0.432 nan 8.270 nan 0.000 0.441 74 E N 0.236 120.189 120.200 -0.411 0.000 2.465 74 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 74 E C -0.189 176.269 176.600 -0.238 0.000 1.053 74 E CA -0.099 56.149 56.400 -0.253 0.000 0.869 74 E CB 0.382 29.983 29.700 -0.164 0.000 0.977 74 E HN 0.114 nan 8.360 nan 0.000 0.483 75 R N 1.182 121.474 120.500 -0.347 0.000 2.490 75 R HA 0.092 4.431 4.340 -0.001 0.000 0.280 75 R C -1.438 174.619 176.300 -0.405 0.000 1.077 75 R CA -1.723 54.091 56.100 -0.478 0.000 1.065 75 R CB 0.084 29.774 30.300 -1.016 0.000 1.003 75 R HN -0.033 nan 8.270 nan 0.000 0.470 76 P HA -0.170 nan 4.420 nan 0.000 0.216 76 P C 1.094 178.370 177.300 -0.039 0.000 1.150 76 P CA 1.591 64.640 63.100 -0.085 0.000 0.843 76 P CB -0.141 31.572 31.700 0.021 0.000 0.787 77 F N -2.438 117.550 119.950 0.063 0.000 2.558 77 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 77 F C 2.453 178.292 175.800 0.066 0.000 1.119 77 F CA -0.427 57.599 58.000 0.045 0.000 1.451 77 F CB -1.928 37.080 39.000 0.013 0.000 1.091 77 F HN -0.202 nan 8.300 nan 0.000 0.563 78 Y N 2.401 122.506 120.300 -0.325 0.000 2.096 78 Y HA -0.242 4.308 4.550 -0.001 0.000 0.278 78 Y C 2.514 178.415 175.900 0.002 0.000 1.192 78 Y CA 1.685 59.693 58.100 -0.155 0.000 1.143 78 Y CB -0.926 37.402 38.460 -0.220 0.000 0.963 78 Y HN 0.160 nan 8.280 nan 0.000 0.505 79 G N 0.186 108.998 108.800 0.020 0.000 2.459 79 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 79 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 79 G C 1.649 176.529 174.900 -0.032 0.000 1.183 79 G CA 1.211 46.289 45.100 -0.036 0.000 0.776 79 G HN 0.567 nan 8.290 nan 0.000 0.552 80 R N 0.029 120.552 120.500 0.038 0.000 2.276 80 R HA 0.243 4.582 4.340 -0.001 0.000 0.203 80 R C 2.242 178.601 176.300 0.099 0.000 1.017 80 R CA 0.822 56.962 56.100 0.066 0.000 1.010 80 R CB -0.387 29.956 30.300 0.071 0.000 0.900 80 R HN 0.377 nan 8.270 nan 0.000 0.469 81 L N 0.936 122.209 121.223 0.083 0.000 2.072 81 L HA -0.032 4.307 4.340 -0.001 0.000 0.205 81 L C 2.020 178.936 176.870 0.078 0.000 1.079 81 L CA 1.239 56.133 54.840 0.090 0.000 0.752 81 L CB -0.112 41.976 42.059 0.048 0.000 0.906 81 L HN -0.004 nan 8.230 nan 0.000 0.436 82 V N -0.032 119.851 119.914 -0.051 0.000 2.295 82 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 82 V C 2.639 178.747 176.094 0.022 0.000 1.049 82 V CA 2.183 64.464 62.300 -0.033 0.000 1.024 82 V CB -0.732 30.965 31.823 -0.211 0.000 0.648 82 V HN 0.482 nan 8.190 nan 0.000 0.447 83 K N -1.020 119.395 120.400 0.024 0.000 2.097 83 K HA -0.220 4.099 4.320 -0.001 0.000 0.205 83 K C 2.231 178.882 176.600 0.086 0.000 1.050 83 K CA 1.656 57.969 56.287 0.043 0.000 0.938 83 K CB -0.302 32.226 32.500 0.045 0.000 0.718 83 K HN 0.530 nan 8.250 nan 0.000 0.442 84 Y N 0.865 121.178 120.300 0.022 0.000 2.109 84 Y HA -0.194 4.355 4.550 -0.001 0.000 0.285 84 Y C 1.903 177.838 175.900 0.058 0.000 1.131 84 Y CA 1.625 59.746 58.100 0.036 0.000 1.121 84 Y CB -0.172 38.309 38.460 0.036 0.000 0.987 84 Y HN -0.007 nan 8.280 nan 0.000 0.495 85 M N -0.014 119.514 119.600 -0.120 0.000 2.435 85 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 85 M C 1.997 178.235 176.300 -0.103 0.000 1.065 85 M CA 1.526 56.749 55.300 -0.127 0.000 1.076 85 M CB -1.381 31.328 32.600 0.181 0.000 1.403 85 M HN 0.543 nan 8.290 nan 0.000 0.454 86 A N -0.598 122.174 122.820 -0.079 0.000 2.267 86 A HA 0.058 4.378 4.320 -0.001 0.000 0.213 86 A C 2.009 179.546 177.584 -0.079 0.000 1.192 86 A CA 0.868 52.869 52.037 -0.061 0.000 0.851 86 A CB -0.375 18.603 19.000 -0.037 0.000 0.881 86 A HN 0.528 nan 8.150 nan 0.000 0.494 87 S N -1.176 114.450 115.700 -0.124 0.000 2.603 87 S HA 0.447 4.916 4.470 -0.001 0.000 0.220 87 S C 0.806 175.352 174.600 -0.090 0.000 0.967 87 S CA 0.469 58.618 58.200 -0.084 0.000 0.920 87 S CB -0.190 62.983 63.200 -0.046 0.000 0.773 87 S HN 1.106 nan 8.310 nan 0.000 0.529 88 G N 1.062 109.791 108.800 -0.118 0.000 2.506 88 G HA2 0.524 4.483 3.960 -0.001 0.000 0.292 88 G HA3 0.524 4.483 3.960 -0.001 0.000 0.292 88 G C -3.549 171.312 174.900 -0.066 0.000 1.425 88 G CA -1.219 43.831 45.100 -0.084 0.000 0.788 88 G HN 0.034 nan 8.290 nan 0.000 0.490 89 P HA 0.361 nan 4.420 nan 0.000 0.268 89 P C 0.035 177.329 177.300 -0.010 0.000 1.205 89 P CA 0.036 63.128 63.100 -0.013 0.000 0.771 89 P CB 1.378 33.074 31.700 -0.006 0.000 0.858 90 V N 1.100 121.025 119.914 0.019 0.000 2.680 90 V HA 0.475 4.594 4.120 -0.001 0.000 0.309 90 V C -0.308 175.796 176.094 0.017 0.000 1.052 90 V CA -1.045 61.265 62.300 0.016 0.000 0.908 90 V CB 2.081 33.931 31.823 0.045 0.000 1.001 90 V HN 0.196 nan 8.190 nan 0.000 0.431 91 V N 4.248 124.155 119.914 -0.013 0.000 2.353 91 V HA 0.666 4.785 4.120 -0.001 0.000 0.264 91 V C 0.940 176.995 176.094 -0.065 0.000 1.049 91 V CA 0.257 62.552 62.300 -0.008 0.000 0.896 91 V CB 0.651 32.476 31.823 0.003 0.000 1.025 91 V HN 1.262 nan 8.190 nan 0.000 0.475 92 A N 8.145 130.958 122.820 -0.012 0.000 2.328 92 A HA 0.885 5.204 4.320 -0.001 0.000 0.284 92 A C -0.087 177.626 177.584 0.215 0.000 1.160 92 A CA -0.353 51.673 52.037 -0.018 0.000 0.818 92 A CB 0.390 19.441 19.000 0.086 0.000 1.087 92 A HN 0.953 nan 8.150 nan 0.000 0.504 93 M N 1.296 120.905 119.600 0.014 0.000 2.569 93 M HA 0.737 5.216 4.480 -0.001 0.000 0.279 93 M C -1.746 174.475 176.300 -0.133 0.000 1.253 93 M CA -0.862 54.412 55.300 -0.043 0.000 0.867 93 M CB 1.994 34.492 32.600 -0.170 0.000 1.727 93 M HN 0.181 nan 8.290 nan 0.000 0.467 94 V N 1.167 120.880 119.914 -0.335 0.000 2.487 94 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 94 V C -1.633 174.238 176.094 -0.372 0.000 1.028 94 V CA -0.190 61.964 62.300 -0.243 0.000 0.860 94 V CB 1.540 33.198 31.823 -0.274 0.000 0.991 94 V HN 0.887 nan 8.190 nan 0.000 0.427 95 W N 2.388 123.577 121.300 -0.184 0.000 2.689 95 W HA 0.714 5.373 4.660 -0.001 0.000 0.340 95 W C -0.019 176.397 176.519 -0.171 0.000 1.060 95 W CA -0.396 56.849 57.345 -0.167 0.000 1.218 95 W CB 1.540 30.843 29.460 -0.262 0.000 1.410 95 W HN 0.462 nan 8.180 nan 0.000 0.528 96 Q N 1.809 121.695 119.800 0.144 0.000 2.356 96 Q HA 0.730 5.070 4.340 -0.001 0.000 0.270 96 Q C -0.361 175.736 176.000 0.161 0.000 1.058 96 Q CA -0.495 55.332 55.803 0.040 0.000 0.802 96 Q CB 2.103 30.803 28.738 -0.064 0.000 1.303 96 Q HN 0.763 nan 8.270 nan 0.000 0.444 97 G N 1.693 110.573 108.800 0.133 0.000 2.316 97 G HA2 0.205 4.164 3.960 -0.001 0.000 0.296 97 G HA3 0.205 4.164 3.960 -0.001 0.000 0.296 97 G C -2.031 173.046 174.900 0.296 0.000 1.399 97 G CA -1.047 44.271 45.100 0.364 0.000 0.833 97 G HN 0.655 nan 8.290 nan 0.000 0.565 98 L N 0.777 122.249 121.223 0.414 0.000 2.559 98 L HA 0.429 4.768 4.340 -0.001 0.000 0.274 98 L C 1.015 178.060 176.870 0.293 0.000 1.205 98 L CA 1.599 56.626 54.840 0.312 0.000 0.907 98 L CB 0.116 42.414 42.059 0.399 0.000 1.153 98 L HN 0.881 nan 8.230 nan 0.000 0.490 99 D N 2.198 122.700 120.400 0.171 0.000 2.911 99 D HA -0.239 4.401 4.640 -0.001 0.000 0.227 99 D C 1.187 177.549 176.300 0.102 0.000 1.164 99 D CA 1.041 55.120 54.000 0.131 0.000 0.782 99 D CB -0.777 40.108 40.800 0.141 0.000 1.094 99 D HN 0.434 nan 8.370 nan 0.000 0.425 100 V N -0.671 119.235 119.914 -0.014 0.000 2.392 100 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 100 V C 2.201 178.159 176.094 -0.226 0.000 1.059 100 V CA 2.220 64.288 62.300 -0.386 0.000 1.051 100 V CB -0.087 31.363 31.823 -0.622 0.000 0.658 100 V HN 0.351 nan 8.190 nan 0.000 0.455 101 V N 0.315 120.175 119.914 -0.089 0.000 2.237 101 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 101 V C 2.644 178.734 176.094 -0.007 0.000 1.046 101 V CA 2.722 64.998 62.300 -0.040 0.000 1.007 101 V CB -0.885 30.937 31.823 -0.001 0.000 0.638 101 V HN 0.547 nan 8.190 nan 0.000 0.445 102 R N -0.486 120.027 120.500 0.022 0.000 2.092 102 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 102 R C 2.293 178.630 176.300 0.062 0.000 1.119 102 R CA 1.873 57.998 56.100 0.041 0.000 0.970 102 R CB -0.320 30.009 30.300 0.048 0.000 0.864 102 R HN 0.549 nan 8.270 nan 0.000 0.440 103 T N 0.025 114.638 114.554 0.098 0.000 2.857 103 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 103 T C 1.854 176.657 174.700 0.171 0.000 1.048 103 T CA 1.284 63.484 62.100 0.166 0.000 1.139 103 T CB -0.023 69.049 68.868 0.341 0.000 0.874 103 T HN 0.209 nan 8.240 nan 0.000 0.455 104 S N 1.179 116.959 115.700 0.133 0.000 2.370 104 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 104 S C 2.194 176.876 174.600 0.137 0.000 1.033 104 S CA 1.016 59.338 58.200 0.203 0.000 1.011 104 S CB -0.168 63.066 63.200 0.057 0.000 0.852 104 S HN 0.437 nan 8.310 nan 0.000 0.457 105 R N 0.879 121.418 120.500 0.063 0.000 2.092 105 R HA 0.014 4.353 4.340 -0.001 0.000 0.231 105 R C 2.567 178.890 176.300 0.037 0.000 1.119 105 R CA 1.129 57.252 56.100 0.039 0.000 0.970 105 R CB -0.450 29.863 30.300 0.021 0.000 0.864 105 R HN 0.400 nan 8.270 nan 0.000 0.440 106 A N 1.225 124.068 122.820 0.039 0.000 1.902 106 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 106 A C 2.147 179.731 177.584 0.001 0.000 1.181 106 A CA 1.176 53.225 52.037 0.021 0.000 0.623 106 A CB -0.500 18.514 19.000 0.024 0.000 0.818 106 A HN 0.179 nan 8.150 nan 0.000 0.443 107 L N -0.774 120.446 121.223 -0.005 0.000 2.093 107 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 107 L C 2.438 179.277 176.870 -0.052 0.000 1.085 107 L CA 1.009 55.799 54.840 -0.083 0.000 0.755 107 L CB -0.418 41.505 42.059 -0.226 0.000 0.904 107 L HN 0.377 nan 8.230 nan 0.000 0.435 108 I N -0.839 119.749 120.570 0.029 0.000 2.233 108 I HA -0.038 4.131 4.170 -0.001 0.000 0.243 108 I C 1.236 177.377 176.117 0.040 0.000 1.093 108 I CA 0.872 62.211 61.300 0.066 0.000 1.380 108 I CB -0.443 37.614 38.000 0.094 0.000 1.067 108 I HN 0.399 nan 8.210 nan 0.000 0.413 109 G N 0.012 108.826 108.800 0.025 0.000 2.603 109 G HA2 0.076 4.035 3.960 -0.001 0.000 0.686 109 G HA3 0.076 4.035 3.960 -0.001 0.000 0.686 109 G C -0.367 174.544 174.900 0.018 0.000 1.286 109 G CA -0.650 44.459 45.100 0.015 0.000 0.871 109 G HN 0.538 nan 8.290 nan 0.000 0.568 110 A N -0.173 122.654 122.820 0.011 0.000 2.483 110 A HA 0.584 4.903 4.320 -0.001 0.000 0.238 110 A C 1.853 179.444 177.584 0.012 0.000 1.070 110 A CA 1.523 53.567 52.037 0.011 0.000 0.770 110 A CB -0.096 18.907 19.000 0.005 0.000 1.008 110 A HN 1.808 nan 8.150 nan 0.000 0.497 111 T N 1.368 115.930 114.554 0.013 0.000 2.597 111 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 111 T C 1.161 175.853 174.700 -0.013 0.000 1.053 111 T CA 1.936 64.040 62.100 0.007 0.000 1.165 111 T CB -0.396 68.475 68.868 0.005 0.000 0.863 111 T HN 0.753 nan 8.240 nan 0.000 0.427 112 N N 2.167 120.854 118.700 -0.021 0.000 2.405 112 N HA 0.115 4.854 4.740 -0.001 0.000 0.260 112 N C -2.206 173.295 175.510 -0.014 0.000 1.152 112 N CA -2.202 50.831 53.050 -0.028 0.000 0.948 112 N CB 1.474 39.942 38.487 -0.030 0.000 1.111 112 N HN -0.026 nan 8.380 nan 0.000 0.485 113 P HA -0.114 nan 4.420 nan 0.000 0.220 113 P C 0.684 177.977 177.300 -0.010 0.000 1.144 113 P CA 1.081 64.180 63.100 -0.003 0.000 0.800 113 P CB 0.173 31.876 31.700 0.004 0.000 0.772 114 A N -0.214 122.597 122.820 -0.014 0.000 2.019 114 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 114 A C 1.688 179.263 177.584 -0.014 0.000 1.164 114 A CA 1.821 53.849 52.037 -0.015 0.000 0.644 114 A CB -0.973 18.017 19.000 -0.016 0.000 0.805 114 A HN 0.114 nan 8.150 nan 0.000 0.449 115 D N -0.506 119.887 120.400 -0.012 0.000 2.349 115 D HA 0.297 4.937 4.640 -0.001 0.000 0.214 115 D C 0.511 176.805 176.300 -0.010 0.000 1.063 115 D CA 0.717 54.711 54.000 -0.009 0.000 0.847 115 D CB 0.112 40.908 40.800 -0.006 0.000 0.933 115 D HN 0.372 nan 8.370 nan 0.000 0.513 116 A N 2.152 124.965 122.820 -0.011 0.000 2.269 116 A HA 0.496 4.815 4.320 -0.001 0.000 0.302 116 A C -2.388 175.182 177.584 -0.024 0.000 1.266 116 A CA -1.184 50.845 52.037 -0.012 0.000 0.894 116 A CB 0.475 19.472 19.000 -0.005 0.000 1.147 116 A HN -0.137 nan 8.150 nan 0.000 0.537 117 P HA 0.298 nan 4.420 nan 0.000 0.271 117 P C -2.618 174.651 177.300 -0.053 0.000 1.218 117 P CA -1.183 61.895 63.100 -0.037 0.000 0.780 117 P CB -0.101 31.579 31.700 -0.032 0.000 0.901 118 P HA 0.051 nan 4.420 nan 0.000 0.265 118 P C 1.060 178.308 177.300 -0.087 0.000 1.187 118 P CA 1.279 64.325 63.100 -0.090 0.000 0.766 118 P CB 0.081 31.731 31.700 -0.084 0.000 0.820 119 G N 1.180 109.914 108.800 -0.109 0.000 2.313 119 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.215 119 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.215 119 G C 0.396 175.243 174.900 -0.088 0.000 1.023 119 G CA 0.240 45.283 45.100 -0.095 0.000 0.626 119 G HN 0.840 nan 8.290 nan 0.000 0.503 120 T N -0.414 114.096 114.554 -0.073 0.000 2.828 120 T HA 0.682 5.031 4.350 -0.001 0.000 0.290 120 T C 1.731 176.417 174.700 -0.025 0.000 1.019 120 T CA 0.042 62.112 62.100 -0.049 0.000 1.031 120 T CB 1.530 70.381 68.868 -0.029 0.000 1.001 120 T HN 0.293 nan 8.240 nan 0.000 0.531 121 I N 0.715 121.305 120.570 0.034 0.000 2.142 121 I HA -0.140 4.029 4.170 -0.001 0.000 0.240 121 I C 3.068 179.302 176.117 0.194 0.000 1.078 121 I CA 1.388 62.789 61.300 0.169 0.000 1.343 121 I CB -0.259 37.839 38.000 0.162 0.000 1.046 121 I HN 0.682 nan 8.210 nan 0.000 0.405 122 R N 0.344 120.908 120.500 0.106 0.000 2.115 122 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 122 R C 2.360 178.678 176.300 0.031 0.000 1.100 122 R CA 1.151 57.303 56.100 0.088 0.000 0.980 122 R CB -0.579 29.756 30.300 0.059 0.000 0.875 122 R HN 0.431 nan 8.270 nan 0.000 0.445 123 G N 0.957 109.749 108.800 -0.013 0.000 2.422 123 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 123 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 123 G C 0.805 175.633 174.900 -0.120 0.000 1.140 123 G CA 0.789 45.855 45.100 -0.055 0.000 0.775 123 G HN 0.190 nan 8.290 nan 0.000 0.545 124 D N -0.292 119.981 120.400 -0.211 0.000 2.183 124 D HA 0.069 4.708 4.640 -0.001 0.000 0.205 124 D C 1.488 177.445 176.300 -0.571 0.000 0.962 124 D CA 0.539 54.244 54.000 -0.490 0.000 0.849 124 D CB -0.026 40.278 40.800 -0.826 0.000 0.978 124 D HN 0.384 nan 8.370 nan 0.000 0.488 125 F N -0.311 119.636 119.950 -0.006 0.000 2.746 125 F HA 0.238 4.765 4.527 -0.001 0.000 0.313 125 F C 0.583 176.386 175.800 0.004 0.000 1.095 125 F CA -0.383 57.618 58.000 0.002 0.000 1.224 125 F CB 0.571 39.576 39.000 0.009 0.000 1.060 125 F HN -0.168 nan 8.300 nan 0.000 0.584 126 C N 0.048 119.429 119.300 0.135 0.000 2.779 126 C HA 0.542 5.002 4.460 -0.001 0.000 0.314 126 C C 1.510 176.523 174.990 0.038 0.000 1.231 126 C CA -0.630 58.442 59.018 0.089 0.000 1.652 126 C CB 1.506 29.296 27.740 0.083 0.000 2.198 126 C HN 0.324 nan 8.230 nan 0.000 0.483 127 I N 0.167 120.751 120.570 0.024 0.000 3.366 127 I HA 0.186 4.355 4.170 -0.001 0.000 0.267 127 I C 0.740 176.851 176.117 -0.010 0.000 1.149 127 I CA 0.552 61.854 61.300 0.004 0.000 1.436 127 I CB 0.232 38.233 38.000 0.002 0.000 1.379 127 I HN 0.653 nan 8.210 nan 0.000 0.460 128 E N 0.221 120.410 120.200 -0.018 0.000 2.244 128 E HA 0.194 4.544 4.350 -0.001 0.000 0.266 128 E C 0.420 176.988 176.600 -0.053 0.000 0.914 128 E CA -0.318 56.059 56.400 -0.039 0.000 0.794 128 E CB 2.934 32.604 29.700 -0.049 0.000 1.210 128 E HN -0.083 nan 8.360 nan 0.000 0.414 129 V N 3.465 123.334 119.914 -0.075 0.000 2.392 129 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 129 V C 1.493 177.511 176.094 -0.127 0.000 1.059 129 V CA 2.741 64.980 62.300 -0.102 0.000 1.051 129 V CB -0.324 31.414 31.823 -0.142 0.000 0.658 129 V HN 0.843 nan 8.190 nan 0.000 0.455 130 G N -1.022 107.687 108.800 -0.152 0.000 2.744 130 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.211 130 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.211 130 G C 0.837 175.603 174.900 -0.224 0.000 1.143 130 G CA 0.059 45.042 45.100 -0.195 0.000 0.788 130 G HN 0.425 nan 8.290 nan 0.000 0.534 131 K N 1.646 121.964 120.400 -0.136 0.000 3.022 131 K HA 0.143 4.463 4.320 -0.001 0.000 0.178 131 K C -0.880 175.725 176.600 0.009 0.000 1.089 131 K CA -0.550 55.690 56.287 -0.080 0.000 0.916 131 K CB 0.531 32.980 32.500 -0.085 0.000 1.159 131 K HN 0.368 nan 8.250 nan 0.000 0.592 132 N N 0.787 119.510 118.700 0.039 0.000 2.501 132 N HA 0.074 4.813 4.740 -0.001 0.000 0.245 132 N C 0.816 176.392 175.510 0.109 0.000 0.974 132 N CA -0.659 52.432 53.050 0.068 0.000 0.941 132 N CB 0.802 39.319 38.487 0.050 0.000 1.122 132 N HN 0.254 nan 8.380 nan 0.000 0.507 133 L N 0.159 121.446 121.223 0.106 0.000 2.721 133 L HA 0.335 4.674 4.340 -0.001 0.000 0.241 133 L C 0.107 177.038 176.870 0.100 0.000 1.168 133 L CA 0.748 55.650 54.840 0.104 0.000 0.866 133 L CB -0.384 41.712 42.059 0.063 0.000 0.996 133 L HN 0.604 nan 8.230 nan 0.000 0.451 134 I N -0.950 119.690 120.570 0.117 0.000 2.775 134 I HA 0.355 4.524 4.170 -0.001 0.000 0.295 134 I C -1.355 174.849 176.117 0.146 0.000 1.287 134 I CA -0.730 60.632 61.300 0.102 0.000 1.029 134 I CB 1.928 39.979 38.000 0.085 0.000 1.282 134 I HN 0.077 nan 8.210 nan 0.000 0.426 135 H N 5.506 124.597 119.070 0.034 0.000 2.472 135 H HA 0.737 5.292 4.556 -0.001 0.000 0.338 135 H C -1.176 174.146 175.328 -0.009 0.000 1.133 135 H CA -0.400 55.697 56.048 0.081 0.000 1.216 135 H CB 2.098 31.957 29.762 0.161 0.000 1.497 135 H HN 0.788 nan 8.280 nan 0.000 0.500 136 G N 2.295 110.654 108.800 -0.734 0.000 2.719 136 G HA2 0.260 4.219 3.960 -0.001 0.000 0.298 136 G HA3 0.260 4.219 3.960 -0.001 0.000 0.298 136 G C -0.975 173.614 174.900 -0.518 0.000 1.433 136 G CA -0.599 44.205 45.100 -0.495 0.000 1.034 136 G HN 0.610 nan 8.290 nan 0.000 0.517 137 S N 0.850 116.457 115.700 -0.154 0.000 2.573 137 S HA 0.028 4.497 4.470 -0.001 0.000 0.297 137 S C 1.233 175.835 174.600 0.002 0.000 1.280 137 S CA 0.598 58.828 58.200 0.050 0.000 1.061 137 S CB 0.983 64.273 63.200 0.151 0.000 0.812 137 S HN 0.834 nan 8.310 nan 0.000 0.500 138 D N 0.468 120.894 120.400 0.044 0.000 2.348 138 D HA 0.025 4.664 4.640 -0.001 0.000 0.211 138 D C 0.587 176.913 176.300 0.044 0.000 0.998 138 D CA 0.280 54.305 54.000 0.041 0.000 0.873 138 D CB 0.005 40.844 40.800 0.065 0.000 0.925 138 D HN 0.441 nan 8.370 nan 0.000 0.524 139 S N -1.762 113.969 115.700 0.051 0.000 2.625 139 S HA 0.378 4.847 4.470 -0.001 0.000 0.271 139 S C 0.737 175.366 174.600 0.048 0.000 1.161 139 S CA -0.439 57.788 58.200 0.045 0.000 0.820 139 S CB 1.481 64.708 63.200 0.045 0.000 1.137 139 S HN -0.185 nan 8.310 nan 0.000 0.470 140 V N 0.882 120.820 119.914 0.041 0.000 2.343 140 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 140 V C 2.773 178.894 176.094 0.047 0.000 1.051 140 V CA 2.597 64.922 62.300 0.041 0.000 1.036 140 V CB -1.090 30.753 31.823 0.034 0.000 0.654 140 V HN 1.005 nan 8.190 nan 0.000 0.451 141 E N 0.462 120.688 120.200 0.043 0.000 2.072 141 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 141 E C 2.361 178.992 176.600 0.052 0.000 0.985 141 E CA 1.695 58.120 56.400 0.042 0.000 0.801 141 E CB -0.485 29.236 29.700 0.035 0.000 0.750 141 E HN 0.436 nan 8.360 nan 0.000 0.452 142 S N -0.330 115.406 115.700 0.060 0.000 2.368 142 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 142 S C 1.895 176.557 174.600 0.102 0.000 1.030 142 S CA 1.044 59.289 58.200 0.075 0.000 0.999 142 S CB -0.497 62.755 63.200 0.087 0.000 0.844 142 S HN 0.512 nan 8.310 nan 0.000 0.459 143 A N 1.928 124.813 122.820 0.108 0.000 1.865 143 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 143 A C 2.120 179.774 177.584 0.116 0.000 1.191 143 A CA 1.508 53.626 52.037 0.135 0.000 0.623 143 A CB -0.578 18.484 19.000 0.104 0.000 0.826 143 A HN 0.477 nan 8.150 nan 0.000 0.444 144 R N -1.103 119.446 120.500 0.081 0.000 2.103 144 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 144 R C 2.564 178.904 176.300 0.066 0.000 1.142 144 R CA 1.705 57.846 56.100 0.067 0.000 0.960 144 R CB -0.360 29.970 30.300 0.049 0.000 0.858 144 R HN 0.579 nan 8.270 nan 0.000 0.439 145 R N 1.195 121.732 120.500 0.061 0.000 2.066 145 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 145 R C 1.841 178.175 176.300 0.057 0.000 1.131 145 R CA 1.614 57.743 56.100 0.049 0.000 0.955 145 R CB 0.054 30.377 30.300 0.039 0.000 0.851 145 R HN 0.287 nan 8.270 nan 0.000 0.432 146 E N 0.222 120.466 120.200 0.073 0.000 2.072 146 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 146 E C 2.069 178.635 176.600 -0.056 0.000 0.982 146 E CA 1.271 57.694 56.400 0.038 0.000 0.803 146 E CB -0.066 29.670 29.700 0.060 0.000 0.755 146 E HN 0.349 nan 8.360 nan 0.000 0.453 147 I N 1.290 121.897 120.570 0.062 0.000 2.151 147 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 147 I C 2.505 178.743 176.117 0.201 0.000 1.080 147 I CA 1.225 62.641 61.300 0.193 0.000 1.339 147 I CB -0.305 37.806 38.000 0.185 0.000 1.039 147 I HN 0.109 nan 8.210 nan 0.000 0.409 148 A N 0.217 123.106 122.820 0.116 0.000 1.969 148 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 148 A C 2.214 179.826 177.584 0.047 0.000 1.169 148 A CA 1.292 53.381 52.037 0.086 0.000 0.635 148 A CB -0.599 18.431 19.000 0.052 0.000 0.810 148 A HN 0.408 nan 8.150 nan 0.000 0.445 149 L N -2.358 118.876 121.223 0.019 0.000 2.179 149 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 149 L C 1.836 178.568 176.870 -0.230 0.000 1.096 149 L CA 1.554 56.336 54.840 -0.097 0.000 0.779 149 L CB -0.389 41.610 42.059 -0.100 0.000 0.922 149 L HN 0.540 nan 8.230 nan 0.000 0.443 150 W N -1.735 119.379 121.300 -0.311 0.000 2.762 150 W HA 0.233 4.893 4.660 -0.001 0.000 0.265 150 W C 0.286 176.484 176.519 -0.535 0.000 1.263 150 W CA -0.194 56.864 57.345 -0.477 0.000 1.411 150 W CB 0.077 29.110 29.460 -0.711 0.000 1.065 150 W HN -0.149 nan 8.180 nan 0.000 0.609 151 F N 0.047 120.071 119.950 0.124 0.000 2.577 151 F HA 0.486 5.012 4.527 -0.001 0.000 0.318 151 F C 0.623 176.447 175.800 0.039 0.000 1.065 151 F CA -1.575 56.480 58.000 0.091 0.000 0.929 151 F CB 1.121 40.187 39.000 0.109 0.000 1.237 151 F HN -0.551 nan 8.300 nan 0.000 0.468 152 R N 0.639 121.281 120.500 0.235 0.000 2.560 152 R HA 0.545 4.885 4.340 -0.001 0.000 0.270 152 R C 0.917 177.296 176.300 0.133 0.000 1.074 152 R CA -0.080 56.100 56.100 0.133 0.000 1.140 152 R CB 0.660 31.012 30.300 0.087 0.000 1.073 152 R HN 0.846 nan 8.270 nan 0.000 0.527 153 A N 1.795 124.664 122.820 0.082 0.000 1.948 153 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 153 A C 1.494 179.107 177.584 0.049 0.000 1.177 153 A CA 2.285 54.357 52.037 0.059 0.000 0.636 153 A CB -0.786 18.238 19.000 0.040 0.000 0.815 153 A HN 0.949 nan 8.150 nan 0.000 0.449 154 D N -1.010 119.422 120.400 0.053 0.000 2.347 154 D HA -0.064 4.575 4.640 -0.001 0.000 0.215 154 D C 1.434 177.761 176.300 0.046 0.000 0.976 154 D CA 1.045 55.070 54.000 0.042 0.000 0.884 154 D CB -0.252 40.571 40.800 0.038 0.000 0.915 154 D HN 0.625 nan 8.370 nan 0.000 0.526 155 E N -0.068 120.176 120.200 0.073 0.000 2.371 155 E HA 0.090 4.439 4.350 -0.001 0.000 0.194 155 E C 0.173 176.745 176.600 -0.047 0.000 1.012 155 E CA 0.091 56.536 56.400 0.075 0.000 0.860 155 E CB 0.187 30.041 29.700 0.257 0.000 0.811 155 E HN 0.426 nan 8.360 nan 0.000 0.502 156 L N 2.307 123.493 121.223 -0.061 0.000 2.261 156 L HA 0.257 4.596 4.340 -0.001 0.000 0.289 156 L C -0.495 176.357 176.870 -0.031 0.000 1.059 156 L CA -0.594 54.179 54.840 -0.111 0.000 0.816 156 L CB 0.269 42.271 42.059 -0.095 0.000 1.191 156 L HN -0.083 nan 8.230 nan 0.000 0.431 157 L N 3.193 124.415 121.223 -0.002 0.000 2.334 157 L HA 0.379 4.718 4.340 -0.001 0.000 0.277 157 L C -0.218 176.746 176.870 0.156 0.000 1.075 157 L CA 0.149 55.043 54.840 0.089 0.000 0.804 157 L CB 1.480 43.607 42.059 0.113 0.000 1.174 157 L HN 0.624 nan 8.230 nan 0.000 0.438 158 C N 2.953 122.339 119.300 0.143 0.000 2.295 158 C HA 0.736 5.195 4.460 -0.001 0.000 0.331 158 C C -0.710 174.417 174.990 0.229 0.000 1.280 158 C CA -0.968 58.112 59.018 0.103 0.000 1.746 158 C CB -0.396 27.375 27.740 0.052 0.000 2.328 158 C HN 0.829 nan 8.230 nan 0.000 0.521 159 W N 0.908 122.198 121.300 -0.017 0.000 3.256 159 W HA 0.455 5.114 4.660 -0.002 0.000 0.324 159 W C -0.787 175.737 176.519 0.008 0.000 1.196 159 W CA -0.890 56.452 57.345 -0.005 0.000 1.206 159 W CB 0.345 29.798 29.460 -0.012 0.000 1.385 159 W HN 0.502 nan 8.180 nan 0.000 0.522 160 E N 2.538 122.852 120.200 0.190 0.000 2.328 160 E HA -0.026 4.323 4.350 -0.001 0.000 0.265 160 E C -0.455 176.198 176.600 0.087 0.000 1.057 160 E CA 0.438 56.885 56.400 0.078 0.000 0.916 160 E CB 0.940 30.710 29.700 0.117 0.000 0.993 160 E HN 0.226 nan 8.360 nan 0.000 0.446 161 D N 2.437 122.764 120.400 -0.120 0.000 2.468 161 D HA 0.002 4.641 4.640 -0.001 0.000 0.218 161 D C 1.218 177.570 176.300 0.086 0.000 1.155 161 D CA -0.071 53.857 54.000 -0.120 0.000 0.924 161 D CB 0.530 41.126 40.800 -0.339 0.000 1.029 161 D HN 0.311 nan 8.370 nan 0.000 0.515 162 S N 2.627 118.445 115.700 0.196 0.000 2.387 162 S HA -0.245 4.224 4.470 -0.001 0.000 0.230 162 S C 1.963 176.724 174.600 0.267 0.000 1.035 162 S CA 1.028 59.368 58.200 0.235 0.000 1.014 162 S CB -0.132 63.197 63.200 0.215 0.000 0.836 162 S HN 0.404 nan 8.310 nan 0.000 0.466 163 A N 1.610 124.572 122.820 0.238 0.000 2.067 163 A HA 0.299 4.618 4.320 -0.001 0.000 0.219 163 A C 2.323 180.036 177.584 0.216 0.000 1.158 163 A CA 1.213 53.401 52.037 0.251 0.000 0.661 163 A CB -1.600 17.525 19.000 0.209 0.000 0.801 163 A HN 0.673 nan 8.150 nan 0.000 0.452 164 G N -1.189 107.699 108.800 0.147 0.000 2.450 164 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.220 164 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.220 164 G C 1.389 176.317 174.900 0.046 0.000 1.130 164 G CA 1.015 46.190 45.100 0.124 0.000 0.760 164 G HN 0.737 nan 8.290 nan 0.000 0.557 165 H N -1.455 117.583 119.070 -0.053 0.000 2.521 165 H HA -0.020 4.535 4.556 -0.001 0.000 0.286 165 H C 1.502 176.500 175.328 -0.549 0.000 1.034 165 H CA 0.861 56.720 56.048 -0.314 0.000 1.278 165 H CB 0.134 29.623 29.762 -0.456 0.000 1.386 165 H HN 0.646 nan 8.280 nan 0.000 0.567 166 W N -0.338 121.038 121.300 0.127 0.000 2.998 166 W HA 0.212 4.872 4.660 -0.001 0.000 0.336 166 W C 1.625 178.121 176.519 -0.037 0.000 1.112 166 W CA -0.240 57.133 57.345 0.047 0.000 1.682 166 W CB 0.446 29.931 29.460 0.041 0.000 1.065 166 W HN -0.022 nan 8.180 nan 0.000 0.570 167 L N -1.452 119.803 121.223 0.054 0.000 2.515 167 L HA 0.208 4.547 4.340 -0.001 0.000 0.223 167 L C -0.235 176.338 176.870 -0.494 0.000 1.079 167 L CA 0.452 55.150 54.840 -0.237 0.000 0.857 167 L CB 0.104 41.948 42.059 -0.358 0.000 1.050 167 L HN -0.158 nan 8.230 nan 0.000 0.476 168 Y N -0.713 119.572 120.300 -0.025 0.000 2.562 168 Y HA 0.358 4.907 4.550 -0.001 0.000 0.343 168 Y C 0.371 176.233 175.900 -0.064 0.000 1.025 168 Y CA -1.061 57.012 58.100 -0.046 0.000 1.082 168 Y CB 1.344 39.762 38.460 -0.071 0.000 1.264 168 Y HN -0.157 nan 8.280 nan 0.000 0.478 169 E N 0.000 120.276 120.200 0.126 0.000 2.725 169 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 169 E CA 0.000 56.428 56.400 0.047 0.000 0.976 169 E CB 0.000 29.729 29.700 0.048 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440