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 3mi0_1_K DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAXXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.118 176.117 0.002 0.000 1.063 7 I CA 0.000 61.300 61.300 0.000 0.000 1.566 7 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 8 S N 3.774 119.478 115.700 0.006 0.000 2.616 8 S HA 0.565 5.035 4.470 -0.000 0.000 0.277 8 S C -1.827 172.780 174.600 0.011 0.000 1.234 8 S CA -1.263 56.942 58.200 0.008 0.000 1.028 8 S CB 1.287 64.494 63.200 0.011 0.000 0.988 8 S HN 0.483 nan 8.310 nan 0.000 0.522 9 P HA -0.167 nan 4.420 nan 0.000 0.220 9 P C 1.103 178.421 177.300 0.030 0.000 1.144 9 P CA 1.040 64.150 63.100 0.018 0.000 0.800 9 P CB 0.084 31.795 31.700 0.019 0.000 0.772 10 E N 0.377 120.595 120.200 0.029 0.000 2.072 10 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 10 E C 2.186 178.809 176.600 0.039 0.000 0.982 10 E CA 0.926 57.348 56.400 0.036 0.000 0.803 10 E CB -0.068 29.649 29.700 0.029 0.000 0.755 10 E HN 0.151 nan 8.360 nan 0.000 0.453 11 Q N 0.437 120.253 119.800 0.028 0.000 2.083 11 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 11 Q C 2.018 178.032 176.000 0.024 0.000 0.969 11 Q CA 1.749 57.567 55.803 0.025 0.000 0.838 11 Q CB -0.281 28.467 28.738 0.015 0.000 0.900 11 Q HN 0.295 nan 8.270 nan 0.000 0.436 12 A N 0.925 123.753 122.820 0.013 0.000 1.881 12 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 12 A C 2.063 179.647 177.584 0.002 0.000 1.215 12 A CA 2.314 54.346 52.037 -0.007 0.000 0.648 12 A CB -0.842 18.148 19.000 -0.018 0.000 0.832 12 A HN 0.512 nan 8.150 nan 0.000 0.455 13 M N -1.005 118.627 119.600 0.053 0.000 2.106 13 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 13 M C 2.224 178.642 176.300 0.195 0.000 1.068 13 M CA 2.164 57.557 55.300 0.155 0.000 1.100 13 M CB -1.360 31.366 32.600 0.210 0.000 1.351 13 M HN 0.643 nan 8.290 nan 0.000 0.404 14 R N 0.164 120.738 120.500 0.123 0.000 2.090 14 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 14 R C 2.067 178.413 176.300 0.078 0.000 1.110 14 R CA 1.430 57.596 56.100 0.110 0.000 0.973 14 R CB 0.004 30.348 30.300 0.073 0.000 0.869 14 R HN 0.211 nan 8.270 nan 0.000 0.440 15 E N 0.743 120.968 120.200 0.042 0.000 2.012 15 E HA -0.185 4.164 4.350 -0.000 0.000 0.197 15 E C 1.995 178.594 176.600 -0.002 0.000 1.007 15 E CA 1.866 58.272 56.400 0.010 0.000 0.816 15 E CB 0.009 29.704 29.700 -0.010 0.000 0.762 15 E HN 0.284 nan 8.360 nan 0.000 0.451 16 R N -0.292 120.190 120.500 -0.030 0.000 2.082 16 R HA -0.128 4.211 4.340 -0.000 0.000 0.234 16 R C 2.704 179.033 176.300 0.049 0.000 1.136 16 R CA 1.539 57.585 56.100 -0.090 0.000 0.935 16 R CB -0.894 29.175 30.300 -0.386 0.000 0.842 16 R HN 0.127 nan 8.270 nan 0.000 0.430 17 S N 0.387 116.248 115.700 0.268 0.000 2.380 17 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 17 S C 1.842 176.440 174.600 -0.004 0.000 1.043 17 S CA 1.443 59.833 58.200 0.316 0.000 1.038 17 S CB -0.150 63.298 63.200 0.413 0.000 0.872 17 S HN 0.242 nan 8.310 nan 0.000 0.456 18 E N 0.865 121.080 120.200 0.024 0.000 2.047 18 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 18 E C 2.133 178.696 176.600 -0.062 0.000 0.987 18 E CA 0.808 57.200 56.400 -0.014 0.000 0.799 18 E CB -0.717 28.989 29.700 0.010 0.000 0.752 18 E HN 0.561 nan 8.360 nan 0.000 0.449 19 L N 0.380 121.568 121.223 -0.058 0.000 2.043 19 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 19 L C 2.216 179.023 176.870 -0.105 0.000 1.075 19 L CA 1.772 56.574 54.840 -0.064 0.000 0.752 19 L CB -0.209 41.819 42.059 -0.052 0.000 0.891 19 L HN 0.079 nan 8.230 nan 0.000 0.432 20 A N -0.451 122.246 122.820 -0.206 0.000 1.872 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 20 A C 2.405 179.788 177.584 -0.335 0.000 1.187 20 A CA 1.399 53.235 52.037 -0.335 0.000 0.614 20 A CB -0.604 17.960 19.000 -0.728 0.000 0.826 20 A HN 0.451 nan 8.150 nan 0.000 0.442 21 R N 0.080 120.355 120.500 -0.375 0.000 2.091 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 21 R C 2.102 178.367 176.300 -0.057 0.000 1.136 21 R CA 1.926 57.938 56.100 -0.146 0.000 0.959 21 R CB -0.247 30.023 30.300 -0.049 0.000 0.856 21 R HN 0.522 nan 8.270 nan 0.000 0.437 22 K N -0.881 119.485 120.400 -0.057 0.000 2.009 22 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 22 K C 2.094 178.686 176.600 -0.014 0.000 1.049 22 K CA 1.490 57.762 56.287 -0.024 0.000 0.929 22 K CB -0.404 32.082 32.500 -0.023 0.000 0.714 22 K HN 0.367 nan 8.250 nan 0.000 0.440 23 G N 1.549 110.335 108.800 -0.023 0.000 2.440 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 23 G C 1.524 176.438 174.900 0.024 0.000 1.154 23 G CA 0.894 45.994 45.100 -0.001 0.000 0.767 23 G HN 0.164 nan 8.290 nan 0.000 0.552 24 I N 1.276 121.861 120.570 0.025 0.000 2.252 24 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 24 I C 3.287 179.432 176.117 0.046 0.000 1.102 24 I CA 0.829 62.162 61.300 0.055 0.000 1.385 24 I CB -0.270 37.775 38.000 0.076 0.000 1.064 24 I HN 0.226 nan 8.210 nan 0.000 0.414 25 A N 1.033 123.873 122.820 0.032 0.000 1.908 25 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 25 A C 2.370 179.971 177.584 0.027 0.000 1.181 25 A CA 1.834 53.889 52.037 0.030 0.000 0.627 25 A CB -0.691 18.323 19.000 0.022 0.000 0.818 25 A HN 0.403 nan 8.150 nan 0.000 0.445 26 R N -0.513 120.002 120.500 0.025 0.000 2.339 26 R HA 0.257 4.597 4.340 -0.000 0.000 0.199 26 R C 0.448 176.768 176.300 0.034 0.000 1.018 26 R CA 0.586 56.701 56.100 0.024 0.000 1.036 26 R CB -0.345 29.966 30.300 0.018 0.000 0.899 26 R HN 0.497 nan 8.270 nan 0.000 0.473 27 A N 0.570 123.417 122.820 0.045 0.000 2.322 27 A HA 0.456 4.776 4.320 -0.000 0.000 0.327 27 A C -0.677 176.939 177.584 0.054 0.000 1.134 27 A CA -0.914 51.160 52.037 0.061 0.000 0.831 27 A CB 0.826 19.882 19.000 0.092 0.000 1.288 27 A HN 0.109 nan 8.150 nan 0.000 0.472 28 K N 0.577 121.014 120.400 0.062 0.000 2.344 28 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 28 K C 0.074 176.696 176.600 0.038 0.000 0.988 28 K CA 0.303 56.619 56.287 0.048 0.000 0.909 28 K CB 0.211 32.746 32.500 0.058 0.000 0.968 28 K HN 0.578 nan 8.250 nan 0.000 0.505 29 S N -0.028 115.687 115.700 0.026 0.000 2.638 29 S HA 0.588 5.058 4.470 -0.000 0.000 0.298 29 S C -0.532 174.076 174.600 0.013 0.000 1.111 29 S CA -0.882 57.328 58.200 0.016 0.000 1.027 29 S CB 1.552 64.760 63.200 0.012 0.000 1.064 29 S HN 0.292 nan 8.310 nan 0.000 0.525 30 V N 1.859 121.777 119.914 0.007 0.000 2.841 30 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 30 V C -0.675 175.439 176.094 0.034 0.000 1.090 30 V CA -0.882 61.429 62.300 0.018 0.000 0.930 30 V CB 1.696 33.511 31.823 -0.013 0.000 1.014 30 V HN 0.773 nan 8.190 nan 0.000 0.425 31 V N 0.251 120.198 119.914 0.057 0.000 2.876 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.318 175.825 176.094 0.083 0.000 1.085 31 V CA -0.744 61.589 62.300 0.055 0.000 0.945 31 V CB 1.749 33.575 31.823 0.005 0.000 1.017 31 V HN 1.489 nan 8.190 nan 0.000 0.428 32 A N 4.937 127.794 122.820 0.061 0.000 2.374 32 A HA 0.985 5.305 4.320 -0.000 0.000 0.305 32 A C -1.097 176.475 177.584 -0.021 0.000 1.053 32 A CA -0.628 51.369 52.037 -0.066 0.000 0.726 32 A CB 1.459 20.408 19.000 -0.085 0.000 1.229 32 A HN 2.025 nan 8.150 nan 0.000 0.431 33 L N -0.287 120.910 121.223 -0.043 0.000 2.434 33 L HA 0.943 5.283 4.340 -0.000 0.000 0.260 33 L C -0.008 176.941 176.870 0.132 0.000 0.983 33 L CA -1.072 53.827 54.840 0.098 0.000 0.820 33 L CB 0.965 43.141 42.059 0.195 0.000 1.361 33 L HN 0.924 nan 8.230 nan 0.000 0.410 34 A N 1.650 124.580 122.820 0.183 0.000 2.388 34 A HA 0.680 5.000 4.320 -0.000 0.000 0.257 34 A C -0.717 177.078 177.584 0.351 0.000 1.095 34 A CA 0.175 52.330 52.037 0.196 0.000 0.791 34 A CB -0.093 18.995 19.000 0.146 0.000 1.029 34 A HN 1.182 nan 8.150 nan 0.000 0.489 35 Y N -1.760 118.590 120.300 0.084 0.000 2.715 35 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 35 Y C 1.013 176.931 175.900 0.030 0.000 1.197 35 Y CA -0.415 57.721 58.100 0.058 0.000 1.079 35 Y CB 0.768 39.245 38.460 0.028 0.000 1.298 35 Y HN 0.701 nan 8.280 nan 0.000 0.477 36 A N 0.879 123.667 122.820 -0.053 0.000 1.892 36 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 36 A C 1.891 179.218 177.584 -0.427 0.000 1.188 36 A CA 2.287 54.226 52.037 -0.164 0.000 0.631 36 A CB -1.721 17.284 19.000 0.008 0.000 0.822 36 A HN 1.278 nan 8.150 nan 0.000 0.447 37 G N -2.610 105.637 108.800 -0.921 0.000 2.985 37 G HA2 0.442 4.402 3.960 -0.000 0.000 0.209 37 G HA3 0.442 4.402 3.960 -0.000 0.000 0.209 37 G C 0.797 175.257 174.900 -0.734 0.000 1.165 37 G CA 0.806 45.491 45.100 -0.691 0.000 0.776 37 G HN 1.507 nan 8.290 nan 0.000 0.541 38 G N -1.339 106.889 108.800 -0.952 0.000 2.013 38 G HA2 0.109 4.069 3.960 -0.000 0.000 0.076 38 G HA3 0.109 4.069 3.960 -0.000 0.000 0.076 38 G C -1.188 173.566 174.900 -0.243 0.000 1.053 38 G CA 0.044 44.898 45.100 -0.409 0.000 1.230 38 G HN 0.671 nan 8.290 nan 0.000 0.431 39 V N 0.903 120.829 119.914 0.020 0.000 2.789 39 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 39 V C -0.965 175.190 176.094 0.103 0.000 1.073 39 V CA -0.562 61.769 62.300 0.052 0.000 0.921 39 V CB 1.768 33.501 31.823 -0.149 0.000 1.009 39 V HN 1.044 nan 8.190 nan 0.000 0.426 40 L N 4.098 125.305 121.223 -0.028 0.000 2.341 40 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 40 L C -1.486 175.221 176.870 -0.271 0.000 1.005 40 L CA 0.073 54.839 54.840 -0.124 0.000 0.818 40 L CB 1.448 43.392 42.059 -0.192 0.000 1.259 40 L HN 0.458 nan 8.230 nan 0.000 0.418 41 F N 4.700 124.672 119.950 0.037 0.000 2.449 41 F HA 0.691 5.218 4.527 -0.000 0.000 0.342 41 F C -0.365 175.442 175.800 0.012 0.000 1.127 41 F CA -0.673 57.353 58.000 0.043 0.000 0.975 41 F CB 2.072 41.124 39.000 0.087 0.000 1.146 41 F HN 0.131 nan 8.300 nan 0.000 0.444 42 V N 3.014 123.038 119.914 0.184 0.000 2.569 42 V HA 0.859 4.979 4.120 -0.000 0.000 0.301 42 V C -0.635 175.511 176.094 0.086 0.000 1.044 42 V CA -0.813 61.546 62.300 0.098 0.000 0.874 42 V CB 1.539 33.383 31.823 0.034 0.000 1.002 42 V HN 0.887 nan 8.190 nan 0.000 0.424 43 A N 3.067 125.931 122.820 0.074 0.000 2.435 43 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 43 A C -0.496 177.114 177.584 0.044 0.000 1.064 43 A CA -0.652 51.417 52.037 0.054 0.000 0.727 43 A CB 1.547 20.578 19.000 0.052 0.000 1.284 43 A HN 0.819 nan 8.150 nan 0.000 0.415 44 E N 1.297 121.519 120.200 0.036 0.000 2.104 44 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 44 E C -0.967 175.660 176.600 0.044 0.000 1.127 44 E CA -0.064 56.356 56.400 0.033 0.000 0.897 44 E CB 0.186 29.902 29.700 0.026 0.000 1.043 44 E HN 0.500 nan 8.360 nan 0.000 0.410 45 N N 6.091 124.817 118.700 0.043 0.000 2.571 45 N HA 0.187 4.927 4.740 -0.000 0.000 0.286 45 N C -2.258 173.273 175.510 0.034 0.000 1.138 45 N CA -1.618 51.462 53.050 0.050 0.000 0.859 45 N CB 1.661 40.191 38.487 0.073 0.000 1.414 45 N HN 0.191 nan 8.380 nan 0.000 0.529 46 P HA -0.069 nan 4.420 nan 0.000 0.216 46 P C 0.530 177.832 177.300 0.004 0.000 1.153 46 P CA 0.511 63.617 63.100 0.011 0.000 0.844 46 P CB 0.185 31.887 31.700 0.005 0.000 0.787 47 S N 0.122 115.819 115.700 -0.004 0.000 2.566 47 S HA -0.017 4.453 4.470 -0.000 0.000 0.280 47 S C 1.508 176.107 174.600 -0.002 0.000 1.343 47 S CA -0.177 58.010 58.200 -0.021 0.000 1.036 47 S CB 0.379 63.544 63.200 -0.059 0.000 0.866 47 S HN 0.203 nan 8.310 nan 0.000 0.526 48 R N 1.620 122.115 120.500 -0.008 0.000 2.254 48 R HA 0.281 4.621 4.340 -0.000 0.000 0.193 48 R C 1.755 178.062 176.300 0.012 0.000 0.929 48 R CA 0.463 56.568 56.100 0.008 0.000 1.038 48 R CB -0.351 29.952 30.300 0.005 0.000 1.009 48 R HN 0.458 nan 8.270 nan 0.000 0.512 49 S N 1.186 116.879 115.700 -0.011 0.000 2.460 49 S HA 0.275 4.745 4.470 -0.000 0.000 0.226 49 S C 0.602 175.196 174.600 -0.010 0.000 1.057 49 S CA -0.138 58.056 58.200 -0.008 0.000 0.948 49 S CB 0.176 63.357 63.200 -0.032 0.000 0.822 49 S HN 0.088 nan 8.310 nan 0.000 0.512 50 L N 2.964 124.133 121.223 -0.090 0.000 2.315 50 L HA 0.356 4.696 4.340 -0.000 0.000 0.283 50 L C -0.080 176.846 176.870 0.094 0.000 1.089 50 L CA -0.165 54.573 54.840 -0.170 0.000 0.833 50 L CB 0.333 42.016 42.059 -0.627 0.000 1.170 50 L HN 0.182 nan 8.230 nan 0.000 0.442 51 Q N 2.865 122.863 119.800 0.329 0.000 2.257 51 Q HA 0.369 4.709 4.340 -0.000 0.000 0.262 51 Q C -0.201 176.101 176.000 0.502 0.000 0.997 51 Q CA -0.777 55.230 55.803 0.341 0.000 0.873 51 Q CB 2.440 31.329 28.738 0.252 0.000 1.312 51 Q HN 0.495 nan 8.270 nan 0.000 0.450 52 K N 0.669 121.260 120.400 0.318 0.000 2.373 52 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 52 K C -0.001 176.613 176.600 0.024 0.000 1.054 52 K CA 0.251 56.633 56.287 0.159 0.000 1.065 52 K CB 0.888 33.400 32.500 0.020 0.000 0.886 52 K HN 0.444 nan 8.250 nan 0.000 0.546 53 I N 0.650 121.286 120.570 0.109 0.000 2.465 53 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 53 I C -0.664 175.535 176.117 0.135 0.000 1.014 53 I CA -0.785 60.540 61.300 0.043 0.000 1.093 53 I CB 2.139 40.169 38.000 0.051 0.000 1.267 53 I HN -0.122 nan 8.210 nan 0.000 0.431 54 S N 4.217 119.907 115.700 -0.018 0.000 2.570 54 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 54 S C -1.202 172.862 174.600 -0.892 0.000 1.149 54 S CA -0.712 57.249 58.200 -0.398 0.000 0.837 54 S CB 1.882 64.967 63.200 -0.192 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.375 121.747 120.200 -1.381 0.000 2.354 55 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 55 E C 0.028 176.437 176.600 -0.318 0.000 1.036 55 E CA -0.355 55.492 56.400 -0.921 0.000 0.876 55 E CB 0.601 29.881 29.700 -0.700 0.000 1.009 55 E HN 0.670 nan 8.360 nan 0.000 0.416 56 L N 3.137 124.318 121.223 -0.069 0.000 2.519 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.194 56 L C 0.098 177.093 176.870 0.207 0.000 1.072 56 L CA 0.022 54.899 54.840 0.061 0.000 0.845 56 L CB 0.374 42.532 42.059 0.165 0.000 1.138 56 L HN 0.609 nan 8.230 nan 0.000 0.487 57 Y N -0.769 119.559 120.300 0.046 0.000 2.896 57 Y HA 0.150 4.700 4.550 -0.000 0.000 0.317 57 Y C 0.517 176.470 175.900 0.088 0.000 1.444 57 Y CA -1.022 57.117 58.100 0.066 0.000 1.084 57 Y CB 0.632 39.145 38.460 0.088 0.000 1.382 57 Y HN -0.082 nan 8.280 nan 0.000 0.471 58 D N 0.310 120.605 120.400 -0.175 0.000 2.160 58 D HA -0.174 4.466 4.640 -0.000 0.000 0.189 58 D C 0.985 177.335 176.300 0.083 0.000 1.003 58 D CA 1.861 55.831 54.000 -0.049 0.000 0.846 58 D CB 0.126 40.920 40.800 -0.010 0.000 0.949 58 D HN 0.309 nan 8.370 nan 0.000 0.446 59 R N -0.180 120.389 120.500 0.115 0.000 2.577 59 R HA 0.278 4.618 4.340 -0.000 0.000 0.344 59 R C -0.401 175.998 176.300 0.164 0.000 1.037 59 R CA -0.163 55.982 56.100 0.075 0.000 1.102 59 R CB 0.715 30.939 30.300 -0.128 0.000 1.313 59 R HN 0.035 nan 8.270 nan 0.000 0.561 60 V N 0.141 120.194 119.914 0.233 0.000 2.495 60 V HA 0.733 4.853 4.120 -0.000 0.000 0.298 60 V C 0.472 176.746 176.094 0.300 0.000 1.031 60 V CA -0.963 61.499 62.300 0.271 0.000 0.871 60 V CB 1.932 33.914 31.823 0.266 0.000 0.988 60 V HN 0.291 nan 8.190 nan 0.000 0.432 61 G N 2.449 111.479 108.800 0.384 0.000 2.511 61 G HA2 0.770 4.730 3.960 -0.000 0.000 0.318 61 G HA3 0.770 4.730 3.960 -0.000 0.000 0.318 61 G C -1.753 173.337 174.900 0.317 0.000 1.210 61 G CA -0.576 44.755 45.100 0.385 0.000 0.969 61 G HN 0.581 nan 8.290 nan 0.000 0.484 62 F N 0.513 120.372 119.950 -0.153 0.000 2.578 62 F HA 0.758 5.284 4.527 -0.000 0.000 0.311 62 F C -0.399 175.151 175.800 -0.416 0.000 1.094 62 F CA -0.729 57.166 58.000 -0.176 0.000 0.923 62 F CB 2.215 41.154 39.000 -0.101 0.000 1.230 62 F HN 0.795 nan 8.300 nan 0.000 0.450 63 A N 3.772 126.089 122.820 -0.838 0.000 2.520 63 A HA 0.956 5.276 4.320 -0.000 0.000 0.298 63 A C -1.812 175.194 177.584 -0.964 0.000 1.051 63 A CA -0.104 51.512 52.037 -0.701 0.000 0.690 63 A CB 1.314 20.136 19.000 -0.296 0.000 1.281 63 A HN 1.655 nan 8.150 nan 0.000 0.402 64 A N 0.271 122.563 122.820 -0.880 0.000 2.566 64 A HA 1.035 5.355 4.320 -0.000 0.000 0.292 64 A C -0.476 176.654 177.584 -0.757 0.000 1.112 64 A CA -0.091 51.398 52.037 -0.912 0.000 0.707 64 A CB 1.430 19.716 19.000 -1.189 0.000 1.302 64 A HN 2.614 nan 8.150 nan 0.000 0.409 65 A N -0.490 122.053 122.820 -0.461 0.000 2.449 65 A HA 1.006 5.326 4.320 -0.000 0.000 0.302 65 A C 0.220 177.840 177.584 0.060 0.000 1.048 65 A CA 0.265 52.200 52.037 -0.170 0.000 0.708 65 A CB 1.217 20.175 19.000 -0.071 0.000 1.274 65 A HN 2.866 nan 8.150 nan 0.000 0.410 66 G N 0.562 109.511 108.800 0.249 0.000 2.250 66 G HA2 0.148 4.108 3.960 -0.000 0.000 0.252 66 G HA3 0.148 4.108 3.960 -0.000 0.000 0.252 66 G C -0.644 174.458 174.900 0.337 0.000 1.325 66 G CA -0.376 44.889 45.100 0.274 0.000 1.091 66 G HN 0.835 nan 8.290 nan 0.000 0.476 67 K N 0.466 120.968 120.400 0.170 0.000 2.378 67 K HA 0.377 4.697 4.320 -0.000 0.000 0.288 67 K C 1.240 177.677 176.600 -0.273 0.000 1.057 67 K CA -0.263 56.024 56.287 0.001 0.000 0.971 67 K CB 0.223 32.674 32.500 -0.082 0.000 0.975 67 K HN 0.427 nan 8.250 nan 0.000 0.475 68 F N 5.314 124.939 119.950 -0.541 0.000 2.043 68 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 68 F C 1.761 177.049 175.800 -0.853 0.000 1.121 68 F CA 2.655 59.982 58.000 -1.121 0.000 1.199 68 F CB -0.382 38.303 39.000 -0.524 0.000 0.968 68 F HN 0.836 nan 8.300 nan 0.000 0.478 69 N N -0.591 117.894 118.700 -0.358 0.000 2.258 69 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 69 N C 1.434 176.670 175.510 -0.456 0.000 1.012 69 N CA 1.776 54.618 53.050 -0.347 0.000 0.870 69 N CB -0.603 37.809 38.487 -0.126 0.000 0.977 69 N HN 0.556 nan 8.380 nan 0.000 0.434 70 E N -0.053 119.835 120.200 -0.520 0.000 2.051 70 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 70 E C 1.563 178.043 176.600 -0.200 0.000 0.979 70 E CA 1.123 57.166 56.400 -0.596 0.000 0.803 70 E CB -0.231 28.891 29.700 -0.964 0.000 0.761 70 E HN 0.681 nan 8.360 nan 0.000 0.451 71 F N 1.188 121.056 119.950 -0.137 0.000 2.456 71 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 71 F C 1.582 177.351 175.800 -0.050 0.000 1.104 71 F CA 0.751 58.759 58.000 0.012 0.000 1.435 71 F CB -0.511 38.517 39.000 0.048 0.000 1.078 71 F HN -0.136 nan 8.300 nan 0.000 0.546 72 D N 0.670 120.840 120.400 -0.383 0.000 2.117 72 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 72 D C 2.064 178.261 176.300 -0.172 0.000 0.982 72 D CA 1.453 55.212 54.000 -0.402 0.000 0.828 72 D CB -0.386 39.820 40.800 -0.990 0.000 0.967 72 D HN 0.172 nan 8.370 nan 0.000 0.464 73 N N -0.254 118.368 118.700 -0.129 0.000 2.061 73 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 73 N C 1.689 177.258 175.510 0.099 0.000 1.030 73 N CA 0.803 53.859 53.050 0.011 0.000 0.856 73 N CB -0.253 38.290 38.487 0.093 0.000 1.023 73 N HN 0.194 nan 8.380 nan 0.000 0.424 74 L N 1.640 122.985 121.223 0.204 0.000 2.131 74 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 74 L C 2.501 179.486 176.870 0.192 0.000 1.092 74 L CA 1.122 56.142 54.840 0.299 0.000 0.759 74 L CB -1.000 41.274 42.059 0.358 0.000 0.903 74 L HN 0.202 nan 8.230 nan 0.000 0.435 75 R N -0.400 120.031 120.500 -0.114 0.000 2.073 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 75 R C 2.414 178.564 176.300 -0.249 0.000 1.134 75 R CA 1.254 56.990 56.100 -0.605 0.000 0.952 75 R CB -0.028 29.845 30.300 -0.712 0.000 0.850 75 R HN 0.261 nan 8.270 nan 0.000 0.433 76 R N -0.633 119.793 120.500 -0.123 0.000 2.073 76 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 76 R C 2.393 178.686 176.300 -0.013 0.000 1.134 76 R CA 1.408 57.471 56.100 -0.062 0.000 0.952 76 R CB -0.595 29.682 30.300 -0.038 0.000 0.850 76 R HN 0.394 nan 8.270 nan 0.000 0.433 77 G N 0.131 108.948 108.800 0.029 0.000 2.442 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 77 G C 1.468 176.381 174.900 0.022 0.000 1.141 77 G CA 0.900 46.027 45.100 0.044 0.000 0.763 77 G HN 0.469 nan 8.290 nan 0.000 0.554 78 G N 0.904 109.714 108.800 0.015 0.000 2.402 78 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 78 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 78 G C 1.763 176.685 174.900 0.037 0.000 1.162 78 G CA 0.674 45.740 45.100 -0.057 0.000 0.777 78 G HN 0.431 nan 8.290 nan 0.000 0.539 79 I N 0.326 120.904 120.570 0.013 0.000 2.226 79 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 79 I C 2.834 178.985 176.117 0.057 0.000 1.100 79 I CA 1.423 62.745 61.300 0.037 0.000 1.374 79 I CB -0.121 37.870 38.000 -0.015 0.000 1.057 79 I HN 0.206 nan 8.210 nan 0.000 0.413 80 Q N 1.076 120.902 119.800 0.042 0.000 2.050 80 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 80 Q C 2.097 178.122 176.000 0.041 0.000 0.980 80 Q CA 2.073 57.898 55.803 0.036 0.000 0.840 80 Q CB -0.613 28.146 28.738 0.035 0.000 0.898 80 Q HN 0.482 nan 8.270 nan 0.000 0.424 81 F N 0.238 120.142 119.950 -0.075 0.000 2.102 81 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 81 F C 1.940 177.676 175.800 -0.106 0.000 1.105 81 F CA 1.800 59.742 58.000 -0.097 0.000 1.239 81 F CB -0.689 38.215 39.000 -0.161 0.000 0.991 81 F HN 0.168 nan 8.300 nan 0.000 0.474 82 A N 0.050 122.880 122.820 0.016 0.000 1.877 82 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 82 A C 1.989 179.409 177.584 -0.273 0.000 1.186 82 A CA 1.980 53.891 52.037 -0.211 0.000 0.620 82 A CB -1.099 17.847 19.000 -0.089 0.000 0.822 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 D N -0.624 119.780 120.400 0.007 0.000 2.144 83 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 83 D C 2.013 178.328 176.300 0.025 0.000 0.984 83 D CA 1.815 55.893 54.000 0.129 0.000 0.834 83 D CB -0.615 40.252 40.800 0.112 0.000 0.955 83 D HN 0.398 nan 8.370 nan 0.000 0.465 84 T N 0.902 115.410 114.554 -0.077 0.000 2.746 84 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 84 T C 1.953 176.588 174.700 -0.108 0.000 1.039 84 T CA 0.713 62.766 62.100 -0.079 0.000 1.142 84 T CB 0.167 68.957 68.868 -0.129 0.000 0.866 84 T HN 0.011 nan 8.240 nan 0.000 0.444 85 R N 0.743 121.071 120.500 -0.286 0.000 2.073 85 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 85 R C 2.822 179.110 176.300 -0.020 0.000 1.134 85 R CA 1.545 57.520 56.100 -0.209 0.000 0.952 85 R CB -1.324 28.694 30.300 -0.470 0.000 0.850 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 G N -0.460 108.292 108.800 -0.081 0.000 2.442 86 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 86 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 86 G C 1.435 176.420 174.900 0.141 0.000 1.141 86 G CA 0.691 45.837 45.100 0.076 0.000 0.763 86 G HN 0.363 nan 8.290 nan 0.000 0.554 87 Y N 1.777 122.076 120.300 -0.002 0.000 2.220 87 Y HA 0.194 4.744 4.550 -0.000 0.000 0.291 87 Y C 2.827 178.663 175.900 -0.106 0.000 1.129 87 Y CA 0.982 59.064 58.100 -0.030 0.000 1.161 87 Y CB -0.274 38.164 38.460 -0.037 0.000 0.997 87 Y HN 0.227 nan 8.280 nan 0.000 0.522 88 A N -1.485 121.213 122.820 -0.202 0.000 2.014 88 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 88 A C 0.951 178.061 177.584 -0.789 0.000 1.163 88 A CA 1.281 53.014 52.037 -0.508 0.000 0.652 88 A CB -0.553 18.150 19.000 -0.495 0.000 0.808 88 A HN 0.542 nan 8.150 nan 0.000 0.449 89 Y N -1.627 118.598 120.300 -0.125 0.000 2.797 89 Y HA 0.501 5.051 4.550 -0.000 0.000 0.120 89 Y C 0.212 176.067 175.900 -0.076 0.000 0.876 89 Y CA -0.174 57.868 58.100 -0.096 0.000 1.835 89 Y CB 0.110 38.520 38.460 -0.082 0.000 1.190 89 Y HN 0.224 nan 8.280 nan 0.000 0.295 90 D N -1.711 118.789 120.400 0.167 0.000 2.602 90 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 90 D C 0.272 176.655 176.300 0.139 0.000 1.209 90 D CA -0.512 53.549 54.000 0.101 0.000 0.831 90 D CB 1.442 42.285 40.800 0.071 0.000 1.478 90 D HN 0.146 nan 8.370 nan 0.000 0.438 91 R N 0.702 121.313 120.500 0.184 0.000 2.096 91 R HA -0.095 4.244 4.340 -0.000 0.000 0.240 91 R C 1.605 178.084 176.300 0.298 0.000 1.139 91 R CA 1.104 57.403 56.100 0.333 0.000 0.952 91 R CB -0.174 30.302 30.300 0.294 0.000 0.854 91 R HN 0.350 nan 8.270 nan 0.000 0.436 92 R N 0.590 121.190 120.500 0.166 0.000 2.357 92 R HA -0.065 4.275 4.340 -0.000 0.000 0.202 92 R C 0.792 177.145 176.300 0.088 0.000 1.047 92 R CA 0.653 56.811 56.100 0.097 0.000 1.034 92 R CB 0.061 30.323 30.300 -0.063 0.000 0.875 92 R HN 0.302 nan 8.270 nan 0.000 0.473 93 D N -0.346 120.099 120.400 0.075 0.000 2.350 93 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 93 D C -0.050 176.242 176.300 -0.013 0.000 1.031 93 D CA 0.383 54.392 54.000 0.014 0.000 0.861 93 D CB 0.616 41.408 40.800 -0.014 0.000 0.926 93 D HN -0.061 nan 8.370 nan 0.000 0.520 94 V N 1.814 121.725 119.914 -0.005 0.000 2.498 94 V HA 0.247 4.367 4.120 -0.000 0.000 0.279 94 V C 0.697 176.817 176.094 0.043 0.000 1.048 94 V CA -0.013 62.229 62.300 -0.097 0.000 0.967 94 V CB 1.369 32.903 31.823 -0.482 0.000 0.988 94 V HN 0.148 nan 8.190 nan 0.000 0.473 95 T N 1.111 115.688 114.554 0.039 0.000 2.906 95 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 95 T C 1.136 175.872 174.700 0.060 0.000 1.075 95 T CA -0.000 62.147 62.100 0.079 0.000 1.005 95 T CB 1.817 70.723 68.868 0.064 0.000 1.136 95 T HN 0.649 nan 8.240 nan 0.000 0.498 96 G N 0.525 109.383 108.800 0.097 0.000 2.440 96 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 96 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 96 G C 1.412 176.228 174.900 -0.140 0.000 1.154 96 G CA 0.848 46.002 45.100 0.091 0.000 0.767 96 G HN 0.880 nan 8.290 nan 0.000 0.552 97 R N 0.207 120.595 120.500 -0.187 0.000 2.091 97 R HA -0.118 4.221 4.340 -0.000 0.000 0.238 97 R C 2.654 178.774 176.300 -0.300 0.000 1.136 97 R CA 1.850 57.693 56.100 -0.428 0.000 0.959 97 R CB -0.332 29.879 30.300 -0.148 0.000 0.856 97 R HN 0.473 nan 8.270 nan 0.000 0.437 98 Q N -0.043 119.670 119.800 -0.146 0.000 2.084 98 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 98 Q C 2.182 178.050 176.000 -0.220 0.000 0.978 98 Q CA 1.053 56.789 55.803 -0.112 0.000 0.844 98 Q CB 0.001 28.760 28.738 0.035 0.000 0.898 98 Q HN 0.296 nan 8.270 nan 0.000 0.426 99 L N 0.282 121.402 121.223 -0.172 0.000 2.046 99 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 99 L C 2.399 179.123 176.870 -0.242 0.000 1.077 99 L CA 1.775 56.457 54.840 -0.264 0.000 0.747 99 L CB -1.558 40.480 42.059 -0.035 0.000 0.896 99 L HN 0.211 nan 8.230 nan 0.000 0.432 100 A N -0.083 122.636 122.820 -0.168 0.000 1.877 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 100 A C 2.175 179.676 177.584 -0.139 0.000 1.186 100 A CA 1.880 53.850 52.037 -0.111 0.000 0.620 100 A CB -0.688 18.049 19.000 -0.438 0.000 0.822 100 A HN 0.465 nan 8.150 nan 0.000 0.443 101 N N 0.334 118.892 118.700 -0.237 0.000 2.061 101 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 101 N C 1.734 177.110 175.510 -0.224 0.000 1.030 101 N CA 1.940 54.870 53.050 -0.199 0.000 0.856 101 N CB -0.394 37.977 38.487 -0.195 0.000 1.023 101 N HN 0.216 nan 8.380 nan 0.000 0.424 102 V N 0.555 120.237 119.914 -0.387 0.000 2.343 102 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 102 V C 1.929 177.820 176.094 -0.337 0.000 1.051 102 V CA 1.392 63.381 62.300 -0.520 0.000 1.036 102 V CB -0.793 30.377 31.823 -1.090 0.000 0.654 102 V HN 0.261 nan 8.190 nan 0.000 0.451 103 Y N 0.686 120.867 120.300 -0.198 0.000 2.181 103 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 103 Y C 2.535 178.382 175.900 -0.088 0.000 1.146 103 Y CA 0.944 58.984 58.100 -0.100 0.000 1.164 103 Y CB -1.185 37.256 38.460 -0.033 0.000 0.982 103 Y HN 0.183 nan 8.280 nan 0.000 0.515 104 A N -0.168 122.685 122.820 0.056 0.000 1.883 104 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 104 A C 2.243 179.811 177.584 -0.028 0.000 1.186 104 A CA 2.153 54.186 52.037 -0.007 0.000 0.624 104 A CB -0.961 18.014 19.000 -0.041 0.000 0.822 104 A HN 0.549 nan 8.150 nan 0.000 0.444 105 Q N -1.037 118.730 119.800 -0.055 0.000 2.119 105 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 105 Q C 1.999 177.975 176.000 -0.040 0.000 0.972 105 Q CA 2.000 57.770 55.803 -0.056 0.000 0.847 105 Q CB -0.233 28.455 28.738 -0.083 0.000 0.903 105 Q HN 0.642 nan 8.270 nan 0.000 0.433 106 T N 1.144 115.675 114.554 -0.038 0.000 2.737 106 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 106 T C 1.805 176.490 174.700 -0.025 0.000 1.038 106 T CA 1.090 63.172 62.100 -0.030 0.000 1.144 106 T CB -0.200 68.665 68.868 -0.006 0.000 0.866 106 T HN 0.225 nan 8.240 nan 0.000 0.434 107 L N 0.795 122.025 121.223 0.012 0.000 2.083 107 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 107 L C 2.997 179.901 176.870 0.055 0.000 1.083 107 L CA 1.274 56.127 54.840 0.020 0.000 0.752 107 L CB -0.951 41.138 42.059 0.050 0.000 0.899 107 L HN 0.379 nan 8.230 nan 0.000 0.433 108 G N -0.834 107.980 108.800 0.024 0.000 2.440 108 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 108 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 108 G C 1.564 176.518 174.900 0.090 0.000 1.154 108 G CA 1.403 46.529 45.100 0.044 0.000 0.767 108 G HN 0.301 nan 8.290 nan 0.000 0.552 109 T N 1.209 115.785 114.554 0.037 0.000 2.777 109 T HA -0.000 4.349 4.350 -0.000 0.000 0.266 109 T C 2.400 177.114 174.700 0.024 0.000 1.040 109 T CA 0.893 63.008 62.100 0.025 0.000 1.141 109 T CB -0.121 68.743 68.868 -0.008 0.000 0.868 109 T HN 0.252 nan 8.240 nan 0.000 0.444 110 I N 0.361 120.926 120.570 -0.009 0.000 2.142 110 I HA -0.146 4.023 4.170 -0.000 0.000 0.240 110 I C 2.135 178.279 176.117 0.046 0.000 1.078 110 I CA 1.402 62.669 61.300 -0.055 0.000 1.343 110 I CB -0.420 37.433 38.000 -0.245 0.000 1.046 110 I HN 0.135 nan 8.210 nan 0.000 0.405 111 F N 1.479 121.430 119.950 0.001 0.000 2.192 111 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 111 F C 2.390 178.218 175.800 0.046 0.000 1.079 111 F CA 2.035 60.073 58.000 0.063 0.000 1.303 111 F CB -0.283 38.773 39.000 0.094 0.000 1.024 111 F HN -0.022 nan 8.300 nan 0.000 0.494 112 T N -0.977 113.649 114.554 0.120 0.000 3.010 112 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 112 T C 1.557 176.248 174.700 -0.016 0.000 1.047 112 T CA 1.021 63.149 62.100 0.047 0.000 1.140 112 T CB 0.058 68.992 68.868 0.110 0.000 0.885 112 T HN 0.158 nan 8.240 nan 0.000 0.464 113 E N 1.099 121.295 120.200 -0.007 0.000 2.389 113 E HA 0.182 4.532 4.350 -0.000 0.000 0.199 113 E C 0.666 177.253 176.600 -0.022 0.000 0.978 113 E CA 0.205 56.596 56.400 -0.014 0.000 0.912 113 E CB 0.189 29.887 29.700 -0.005 0.000 0.907 113 E HN 0.547 nan 8.360 nan 0.000 0.494 114 Q N 0.302 120.086 119.800 -0.026 0.000 2.259 114 Q HA 0.425 4.765 4.340 -0.000 0.000 0.249 114 Q C 1.013 177.002 176.000 -0.019 0.000 0.914 114 Q CA 0.050 55.846 55.803 -0.011 0.000 0.904 114 Q CB 1.578 30.320 28.738 0.007 0.000 1.213 114 Q HN 0.029 nan 8.270 nan 0.000 0.428 115 A N 3.451 126.268 122.820 -0.004 0.000 1.915 115 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 115 A C 0.884 178.457 177.584 -0.020 0.000 1.198 115 A CA 1.726 53.755 52.037 -0.012 0.000 0.647 115 A CB -0.019 18.982 19.000 0.002 0.000 0.825 115 A HN 0.609 nan 8.150 nan 0.000 0.456 116 K N 0.039 120.448 120.400 0.015 0.000 2.345 116 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 116 K C -2.991 173.652 176.600 0.071 0.000 0.934 116 K CA -2.551 53.748 56.287 0.020 0.000 0.801 116 K CB 1.983 34.505 32.500 0.037 0.000 1.137 116 K HN 0.074 nan 8.250 nan 0.000 0.424 117 P HA 0.015 nan 4.420 nan 0.000 0.274 117 P C -0.955 176.533 177.300 0.313 0.000 1.246 117 P CA -0.263 62.921 63.100 0.140 0.000 0.795 117 P CB 0.429 32.178 31.700 0.081 0.000 1.006 118 Y N 0.298 120.690 120.300 0.153 0.000 2.335 118 Y HA 0.103 4.652 4.550 -0.000 0.000 0.331 118 Y C 1.178 177.162 175.900 0.140 0.000 1.094 118 Y CA -0.198 57.980 58.100 0.131 0.000 1.253 118 Y CB 0.165 38.714 38.460 0.149 0.000 1.203 118 Y HN 0.353 nan 8.280 nan 0.000 0.508 119 E N 3.606 123.896 120.200 0.149 0.000 1.979 119 E HA 0.366 4.716 4.350 -0.000 0.000 0.285 119 E C -0.807 175.884 176.600 0.151 0.000 1.188 119 E CA -0.328 56.131 56.400 0.097 0.000 1.214 119 E CB 0.082 29.798 29.700 0.026 0.000 1.210 119 E HN 0.397 nan 8.360 nan 0.000 0.477 120 V N -1.316 118.737 119.914 0.231 0.000 3.188 120 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 120 V C -1.046 175.159 176.094 0.184 0.000 1.232 120 V CA -1.052 61.382 62.300 0.223 0.000 1.043 120 V CB 2.455 34.449 31.823 0.285 0.000 1.068 120 V HN 0.322 nan 8.190 nan 0.000 0.439 121 E N 1.330 121.572 120.200 0.070 0.000 2.278 121 E HA 0.713 5.063 4.350 -0.000 0.000 0.272 121 E C -1.824 174.690 176.600 -0.144 0.000 0.890 121 E CA -0.712 55.690 56.400 0.004 0.000 0.770 121 E CB 2.126 31.839 29.700 0.022 0.000 1.212 121 E HN 0.836 nan 8.360 nan 0.000 0.415 122 L N 2.565 123.678 121.223 -0.184 0.000 2.333 122 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 122 L C -0.649 176.069 176.870 -0.253 0.000 1.010 122 L CA -1.223 53.400 54.840 -0.361 0.000 0.818 122 L CB 1.967 43.750 42.059 -0.460 0.000 1.306 122 L HN 0.575 nan 8.230 nan 0.000 0.430 123 C N 2.459 121.571 119.300 -0.313 0.000 2.396 123 C HA 0.780 5.239 4.460 -0.000 0.000 0.321 123 C C -0.496 174.496 174.990 0.004 0.000 1.233 123 C CA -0.341 58.631 59.018 -0.078 0.000 1.440 123 C CB 1.022 28.776 27.740 0.024 0.000 2.110 123 C HN 0.564 nan 8.230 nan 0.000 0.473 124 V N 5.701 125.721 119.914 0.175 0.000 2.459 124 V HA 0.853 4.973 4.120 -0.000 0.000 0.295 124 V C 0.477 176.798 176.094 0.379 0.000 1.029 124 V CA 0.006 62.486 62.300 0.299 0.000 0.874 124 V CB 1.424 33.435 31.823 0.314 0.000 0.985 124 V HN 1.180 nan 8.190 nan 0.000 0.438 125 A N 4.095 127.163 122.820 0.414 0.000 2.413 125 A HA 0.920 5.240 4.320 -0.000 0.000 0.307 125 A C -0.755 177.014 177.584 0.310 0.000 1.087 125 A CA -0.623 51.619 52.037 0.341 0.000 0.750 125 A CB 1.842 21.024 19.000 0.304 0.000 1.296 125 A HN 0.844 nan 8.150 nan 0.000 0.423 126 E N 0.653 120.985 120.200 0.221 0.000 2.308 126 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 126 E C -1.190 175.467 176.600 0.095 0.000 0.890 126 E CA -0.721 55.783 56.400 0.173 0.000 0.754 126 E CB 2.102 31.912 29.700 0.183 0.000 1.207 126 E HN 0.910 nan 8.360 nan 0.000 0.426 127 V N 0.514 120.464 119.914 0.060 0.000 3.103 127 V HA 0.932 5.052 4.120 -0.000 0.000 0.318 127 V C 0.308 176.385 176.094 -0.028 0.000 1.114 127 V CA -0.494 61.814 62.300 0.014 0.000 1.020 127 V CB 1.149 32.980 31.823 0.013 0.000 1.085 127 V HN 0.858 nan 8.190 nan 0.000 0.446 128 A N 0.598 123.405 122.820 -0.022 0.000 2.429 128 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 128 A C 0.362 177.925 177.584 -0.035 0.000 1.088 128 A CA -0.185 51.846 52.037 -0.010 0.000 0.784 128 A CB -0.421 18.587 19.000 0.013 0.000 1.038 128 A HN 0.996 nan 8.150 nan 0.000 0.501 129 H N -0.678 118.438 119.070 0.076 0.000 2.607 129 H HA 0.095 4.651 4.556 -0.000 0.000 0.367 129 H C -0.332 175.064 175.328 0.112 0.000 1.181 129 H CA 0.417 56.530 56.048 0.109 0.000 1.402 129 H CB 0.397 30.219 29.762 0.100 0.000 1.474 129 H HN 0.659 nan 8.280 nan 0.000 0.596 130 Y N 0.630 121.023 120.300 0.154 0.000 2.904 130 Y HA -0.075 4.475 4.550 -0.000 0.000 0.336 130 Y C 1.486 177.433 175.900 0.079 0.000 1.263 130 Y CA 1.338 59.492 58.100 0.091 0.000 1.547 130 Y CB 0.015 38.524 38.460 0.081 0.000 1.272 130 Y HN 0.962 nan 8.280 nan 0.000 0.596 131 G N 3.744 112.068 108.800 -0.792 0.000 2.212 131 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 131 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 131 G C 0.144 174.921 174.900 -0.205 0.000 1.002 131 G CA 0.595 45.355 45.100 -0.568 0.000 0.729 131 G HN 0.807 nan 8.290 nan 0.000 0.517 132 E N -0.206 119.933 120.200 -0.102 0.000 2.243 132 E HA 0.713 5.063 4.350 -0.000 0.000 0.260 132 E C 0.097 176.679 176.600 -0.030 0.000 0.985 132 E CA -0.162 56.226 56.400 -0.021 0.000 0.858 132 E CB 1.160 30.900 29.700 0.067 0.000 1.210 132 E HN 0.323 nan 8.360 nan 0.000 0.411 133 T N 0.363 114.909 114.554 -0.012 0.000 2.840 133 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 133 T C -0.704 173.995 174.700 -0.001 0.000 0.991 133 T CA -0.910 61.179 62.100 -0.017 0.000 0.964 133 T CB 1.239 70.093 68.868 -0.023 0.000 0.954 133 T HN 0.453 nan 8.240 nan 0.000 0.438 134 K N 1.961 122.359 120.400 -0.004 0.000 2.589 134 K HA 0.332 4.652 4.320 -0.000 0.000 0.265 134 K C -1.069 175.525 176.600 -0.010 0.000 0.935 134 K CA -0.774 55.515 56.287 0.003 0.000 0.850 134 K CB 2.359 34.874 32.500 0.025 0.000 1.372 134 K HN 0.758 nan 8.250 nan 0.000 0.420 135 R N 3.849 124.340 120.500 -0.015 0.000 2.491 135 R HA 0.221 4.560 4.340 -0.000 0.000 0.283 135 R C -2.190 174.091 176.300 -0.032 0.000 1.072 135 R CA -0.918 55.166 56.100 -0.026 0.000 1.048 135 R CB 0.367 30.646 30.300 -0.035 0.000 0.983 135 R HN 0.320 nan 8.270 nan 0.000 0.450 136 P HA -0.057 nan 4.420 nan 0.000 0.269 136 P C -1.152 176.111 177.300 -0.062 0.000 1.211 136 P CA 0.424 63.503 63.100 -0.035 0.000 0.781 136 P CB 0.523 32.198 31.700 -0.040 0.000 0.877 137 E N 0.926 121.100 120.200 -0.044 0.000 2.222 137 E HA 0.549 4.899 4.350 -0.000 0.000 0.267 137 E C -0.903 175.605 176.600 -0.154 0.000 0.884 137 E CA -0.616 55.702 56.400 -0.137 0.000 0.764 137 E CB 1.301 30.986 29.700 -0.024 0.000 1.169 137 E HN 0.276 nan 8.360 nan 0.000 0.413 138 L N 3.031 124.037 121.223 -0.361 0.000 2.410 138 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 138 L C -1.329 175.285 176.870 -0.426 0.000 0.983 138 L CA -0.875 53.827 54.840 -0.231 0.000 0.822 138 L CB 1.037 42.992 42.059 -0.174 0.000 1.285 138 L HN 0.536 nan 8.230 nan 0.000 0.409 139 Y N 1.341 121.643 120.300 0.003 0.000 2.499 139 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 139 Y C -0.243 175.646 175.900 -0.019 0.000 0.987 139 Y CA -0.763 57.331 58.100 -0.010 0.000 1.044 139 Y CB 2.348 40.818 38.460 0.017 0.000 1.245 139 Y HN 0.466 nan 8.280 nan 0.000 0.461 140 R N 2.673 123.236 120.500 0.105 0.000 2.534 140 R HA 0.788 5.128 4.340 -0.000 0.000 0.301 140 R C -2.132 174.179 176.300 0.018 0.000 0.961 140 R CA -0.620 55.498 56.100 0.029 0.000 0.871 140 R CB 0.868 31.159 30.300 -0.015 0.000 1.170 140 R HN 0.694 nan 8.270 nan 0.000 0.446 141 I N 3.118 123.677 120.570 -0.019 0.000 2.465 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 141 I C 0.288 176.362 176.117 -0.072 0.000 1.014 141 I CA -0.401 60.877 61.300 -0.036 0.000 1.093 141 I CB 2.192 40.189 38.000 -0.005 0.000 1.267 141 I HN 0.749 nan 8.210 nan 0.000 0.431 142 T N 1.207 115.685 114.554 -0.128 0.000 2.936 142 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 142 T C 1.158 175.730 174.700 -0.214 0.000 1.003 142 T CA -0.409 61.578 62.100 -0.189 0.000 1.005 142 T CB 0.619 69.273 68.868 -0.357 0.000 1.097 142 T HN 0.594 nan 8.240 nan 0.000 0.532 143 Y N 0.457 120.749 120.300 -0.013 0.000 2.446 143 Y HA -0.065 4.485 4.550 -0.000 0.000 0.287 143 Y C 1.416 177.283 175.900 -0.055 0.000 1.159 143 Y CA 1.315 59.444 58.100 0.048 0.000 1.297 143 Y CB -0.976 37.563 38.460 0.132 0.000 0.974 143 Y HN 0.683 nan 8.280 nan 0.000 0.557 144 D N -1.247 118.750 120.400 -0.672 0.000 2.398 144 D HA 0.221 4.861 4.640 -0.000 0.000 0.210 144 D C 1.707 177.774 176.300 -0.390 0.000 1.094 144 D CA 0.395 53.911 54.000 -0.806 0.000 0.839 144 D CB 0.165 40.171 40.800 -1.322 0.000 0.963 144 D HN 0.480 nan 8.370 nan 0.000 0.506 145 G N 0.091 108.741 108.800 -0.249 0.000 2.176 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 145 G C 0.236 175.048 174.900 -0.146 0.000 0.986 145 G CA 0.099 45.115 45.100 -0.139 0.000 0.643 145 G HN 0.368 nan 8.290 nan 0.000 0.522 146 S N 0.126 115.698 115.700 -0.213 0.000 2.564 146 S HA 0.619 5.089 4.470 -0.000 0.000 0.278 146 S C 0.179 174.713 174.600 -0.110 0.000 1.333 146 S CA 0.344 58.445 58.200 -0.166 0.000 1.048 146 S CB 1.778 64.851 63.200 -0.212 0.000 0.900 146 S HN 0.885 nan 8.310 nan 0.000 0.505 147 I N 1.323 121.854 120.570 -0.065 0.000 2.647 147 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 147 I C -1.049 175.072 176.117 0.006 0.000 1.078 147 I CA -0.775 60.517 61.300 -0.014 0.000 1.048 147 I CB 1.564 39.567 38.000 0.004 0.000 1.239 147 I HN 0.687 nan 8.210 nan 0.000 0.421 148 A N 5.055 127.895 122.820 0.033 0.000 2.422 148 A HA 0.457 4.777 4.320 -0.000 0.000 0.302 148 A C -1.531 176.052 177.584 -0.001 0.000 1.041 148 A CA -0.573 51.465 52.037 0.002 0.000 0.708 148 A CB 1.433 20.407 19.000 -0.044 0.000 1.257 148 A HN 0.694 nan 8.150 nan 0.000 0.414 149 D N 2.063 122.428 120.400 -0.060 0.000 2.411 149 D HA 0.261 4.901 4.640 -0.000 0.000 0.225 149 D C -0.544 175.597 176.300 -0.266 0.000 1.156 149 D CA 0.162 54.030 54.000 -0.220 0.000 0.874 149 D CB 0.675 41.381 40.800 -0.157 0.000 1.034 149 D HN 0.364 nan 8.370 nan 0.000 0.502 150 E N 4.138 124.145 120.200 -0.321 0.000 2.197 150 E HA 0.208 4.558 4.350 -0.000 0.000 0.281 150 E C -1.516 174.841 176.600 -0.403 0.000 0.995 150 E CA -1.831 54.369 56.400 -0.334 0.000 0.808 150 E CB 1.832 31.353 29.700 -0.298 0.000 1.093 150 E HN 0.352 nan 8.360 nan 0.000 0.394 151 P HA 0.024 nan 4.420 nan 0.000 0.234 151 P C 0.468 177.325 177.300 -0.738 0.000 1.175 151 P CA 0.926 63.665 63.100 -0.601 0.000 0.801 151 P CB 0.773 32.060 31.700 -0.688 0.000 0.891 152 H N -1.060 117.726 119.070 -0.474 0.000 2.545 152 H HA 0.278 4.833 4.556 -0.000 0.000 0.251 152 H C 0.724 175.778 175.328 -0.456 0.000 0.934 152 H CA 0.497 56.197 56.048 -0.579 0.000 1.116 152 H CB 0.517 29.676 29.762 -1.005 0.000 1.439 152 H HN 0.152 nan 8.280 nan 0.000 0.445 153 F N -1.022 118.789 119.950 -0.231 0.000 2.741 153 F HA 0.636 5.163 4.527 -0.000 0.000 0.313 153 F C -1.645 174.080 175.800 -0.125 0.000 1.153 153 F CA -1.384 56.511 58.000 -0.176 0.000 0.931 153 F CB 1.116 40.002 39.000 -0.189 0.000 1.335 153 F HN -0.295 nan 8.300 nan 0.000 0.460 154 V N 1.533 121.578 119.914 0.218 0.000 2.925 154 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 154 V C -1.184 175.007 176.094 0.163 0.000 1.104 154 V CA -0.855 61.524 62.300 0.131 0.000 0.954 154 V CB 2.087 33.930 31.823 0.034 0.000 1.022 154 V HN 0.827 nan 8.190 nan 0.000 0.427 155 V N 5.034 125.025 119.914 0.127 0.000 2.638 155 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 155 V C -0.468 175.652 176.094 0.042 0.000 1.052 155 V CA -0.370 61.976 62.300 0.077 0.000 0.885 155 V CB 1.842 33.709 31.823 0.073 0.000 0.999 155 V HN 0.910 nan 8.190 nan 0.000 0.424 156 M N 2.655 122.267 119.600 0.020 0.000 2.531 156 M HA 0.836 5.316 4.480 -0.000 0.000 0.286 156 M C 0.075 176.379 176.300 0.006 0.000 1.232 156 M CA -0.457 54.847 55.300 0.006 0.000 0.877 156 M CB 2.477 35.059 32.600 -0.029 0.000 1.726 156 M HN 0.966 nan 8.290 nan 0.000 0.463 157 G N 0.588 109.400 108.800 0.019 0.000 2.777 157 G HA2 0.364 4.324 3.960 -0.000 0.000 0.686 157 G HA3 0.364 4.324 3.960 -0.000 0.000 0.686 157 G C 0.115 175.033 174.900 0.029 0.000 1.177 157 G CA -0.104 45.013 45.100 0.027 0.000 0.775 157 G HN 1.738 nan 8.290 nan 0.000 0.613 158 G N 0.437 109.258 108.800 0.034 0.000 2.582 158 G HA2 0.230 4.190 3.960 -0.000 0.000 0.288 158 G HA3 0.230 4.190 3.960 -0.000 0.000 0.288 158 G C 0.799 175.715 174.900 0.026 0.000 1.247 158 G CA 1.470 46.587 45.100 0.029 0.000 0.972 158 G HN 2.802 nan 8.290 nan 0.000 0.557 159 T N -1.945 112.621 114.554 0.021 0.000 2.762 159 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 159 T C 1.459 176.169 174.700 0.017 0.000 0.977 159 T CA 0.756 62.867 62.100 0.019 0.000 0.961 159 T CB 1.069 69.945 68.868 0.014 0.000 0.944 159 T HN 1.472 nan 8.240 nan 0.000 0.481 160 T N 0.415 114.982 114.554 0.022 0.000 2.937 160 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 160 T C 1.637 176.349 174.700 0.020 0.000 1.051 160 T CA 0.182 62.295 62.100 0.023 0.000 1.141 160 T CB -0.197 68.692 68.868 0.034 0.000 0.879 160 T HN 0.481 nan 8.240 nan 0.000 0.459 161 E N 2.432 122.646 120.200 0.022 0.000 2.095 161 E HA -0.148 4.202 4.350 -0.000 0.000 0.212 161 E C -0.132 176.474 176.600 0.010 0.000 1.044 161 E CA 1.982 58.394 56.400 0.021 0.000 0.857 161 E CB -2.016 27.695 29.700 0.019 0.000 0.764 161 E HN 0.432 nan 8.360 nan 0.000 0.462 162 P HA -0.123 nan 4.420 nan 0.000 0.214 162 P C 1.801 179.087 177.300 -0.023 0.000 1.163 162 P CA 1.238 64.333 63.100 -0.007 0.000 0.889 162 P CB -0.165 31.532 31.700 -0.006 0.000 0.790 163 I N -1.060 119.494 120.570 -0.027 0.000 2.286 163 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 163 I C 2.339 178.400 176.117 -0.093 0.000 1.115 163 I CA 1.368 62.635 61.300 -0.056 0.000 1.392 163 I CB -1.050 36.925 38.000 -0.042 0.000 1.065 163 I HN -0.089 nan 8.210 nan 0.000 0.418 164 A N 1.823 124.618 122.820 -0.042 0.000 1.841 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 164 A C 2.149 179.708 177.584 -0.042 0.000 1.199 164 A CA 2.140 54.170 52.037 -0.011 0.000 0.621 164 A CB -0.854 18.192 19.000 0.076 0.000 0.835 164 A HN 0.429 nan 8.150 nan 0.000 0.445 165 N N 0.491 119.186 118.700 -0.008 0.000 2.069 165 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 165 N C 1.936 177.420 175.510 -0.043 0.000 1.031 165 N CA 1.668 54.716 53.050 -0.003 0.000 0.852 165 N CB -0.718 37.772 38.487 0.005 0.000 1.018 165 N HN 0.490 nan 8.380 nan 0.000 0.423 166 A N 1.333 124.114 122.820 -0.066 0.000 1.958 166 A HA -0.125 4.195 4.320 -0.000 0.000 0.221 166 A C 2.388 179.898 177.584 -0.124 0.000 1.178 166 A CA 1.181 53.171 52.037 -0.078 0.000 0.642 166 A CB -0.677 18.277 19.000 -0.076 0.000 0.816 166 A HN 0.238 nan 8.150 nan 0.000 0.453 167 L N -1.735 119.344 121.223 -0.239 0.000 2.162 167 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 167 L C 2.458 179.178 176.870 -0.250 0.000 1.086 167 L CA 1.195 55.792 54.840 -0.404 0.000 0.778 167 L CB -0.260 41.203 42.059 -0.993 0.000 0.928 167 L HN 0.327 nan 8.230 nan 0.000 0.446 168 K N -0.198 120.133 120.400 -0.115 0.000 2.360 168 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 168 K C 1.757 178.415 176.600 0.096 0.000 1.046 168 K CA 1.021 57.393 56.287 0.142 0.000 0.940 168 K CB 0.273 32.870 32.500 0.162 0.000 0.748 168 K HN 0.272 nan 8.250 nan 0.000 0.465 169 E N -0.889 119.327 120.200 0.026 0.000 2.132 169 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 169 E C 1.579 178.187 176.600 0.014 0.000 0.951 169 E CA 0.642 57.055 56.400 0.020 0.000 0.843 169 E CB 0.186 29.885 29.700 -0.001 0.000 0.807 169 E HN 0.038 nan 8.360 nan 0.000 0.467 170 S N 0.739 116.435 115.700 -0.007 0.000 2.593 170 S HA -0.009 4.461 4.470 -0.000 0.000 0.217 170 S C 0.272 174.869 174.600 -0.006 0.000 0.966 170 S CA -0.327 57.862 58.200 -0.018 0.000 0.914 170 S CB -0.335 62.843 63.200 -0.037 0.000 0.776 170 S HN 0.228 nan 8.310 nan 0.000 0.523 171 Y N 3.585 123.847 120.300 -0.063 0.000 2.697 171 Y HA 0.388 4.938 4.550 -0.000 0.000 0.349 171 Y C 0.148 176.027 175.900 -0.035 0.000 1.120 171 Y CA -1.237 56.842 58.100 -0.035 0.000 1.468 171 Y CB -0.440 38.047 38.460 0.044 0.000 1.182 171 Y HN 0.123 nan 8.280 nan 0.000 0.525 172 A N 5.949 128.385 122.820 -0.641 0.000 2.260 172 A HA 0.380 4.700 4.320 -0.000 0.000 0.314 172 A C -0.239 176.901 177.584 -0.741 0.000 1.257 172 A CA -0.842 50.869 52.037 -0.544 0.000 0.871 172 A CB 0.237 19.082 19.000 -0.259 0.000 1.166 172 A HN 0.814 nan 8.150 nan 0.000 0.522 173 E N 2.525 122.371 120.200 -0.590 0.000 2.413 173 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 173 E C 0.784 177.292 176.600 -0.153 0.000 1.015 173 E CA 0.540 56.745 56.400 -0.326 0.000 0.916 173 E CB 0.087 29.723 29.700 -0.107 0.000 0.947 173 E HN 0.713 nan 8.360 nan 0.000 0.440 174 N N 1.207 119.876 118.700 -0.051 0.000 2.741 174 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 174 N C -1.099 174.411 175.510 -0.001 0.000 1.112 174 N CA 0.432 53.474 53.050 -0.014 0.000 0.750 174 N CB -0.861 37.611 38.487 -0.024 0.000 1.119 174 N HN 0.551 nan 8.380 nan 0.000 0.561 175 A N 0.725 123.536 122.820 -0.014 0.000 2.498 175 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 175 A C 1.060 178.710 177.584 0.109 0.000 1.068 175 A CA 0.553 52.590 52.037 -0.001 0.000 0.766 175 A CB 0.405 19.375 19.000 -0.050 0.000 1.003 175 A HN 0.571 nan 8.150 nan 0.000 0.497 176 S N 1.727 117.468 115.700 0.068 0.000 2.617 176 S HA 0.190 4.660 4.470 -0.000 0.000 0.255 176 S C 1.168 175.813 174.600 0.074 0.000 1.318 176 S CA 0.192 58.461 58.200 0.115 0.000 0.978 176 S CB 0.189 63.419 63.200 0.049 0.000 0.961 176 S HN 1.194 nan 8.310 nan 0.000 0.582 177 L N 1.140 122.386 121.223 0.038 0.000 1.994 177 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 177 L C 2.580 179.320 176.870 -0.216 0.000 1.071 177 L CA 2.530 57.200 54.840 -0.283 0.000 0.745 177 L CB -1.805 40.158 42.059 -0.160 0.000 0.892 177 L HN 0.959 nan 8.230 nan 0.000 0.431 178 T N -0.471 114.022 114.554 -0.100 0.000 2.684 178 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 178 T C 1.575 176.228 174.700 -0.079 0.000 1.036 178 T CA 1.587 63.639 62.100 -0.081 0.000 1.148 178 T CB -0.441 68.400 68.868 -0.045 0.000 0.863 178 T HN 0.431 nan 8.240 nan 0.000 0.436 179 D N 1.245 121.606 120.400 -0.064 0.000 2.117 179 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 179 D C 2.431 178.687 176.300 -0.073 0.000 0.987 179 D CA 1.294 55.259 54.000 -0.058 0.000 0.829 179 D CB -0.299 40.473 40.800 -0.045 0.000 0.961 179 D HN 0.415 nan 8.370 nan 0.000 0.460 180 A N 1.031 123.793 122.820 -0.098 0.000 1.902 180 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 180 A C 2.166 179.679 177.584 -0.120 0.000 1.181 180 A CA 0.913 52.887 52.037 -0.105 0.000 0.623 180 A CB -0.682 18.208 19.000 -0.183 0.000 0.818 180 A HN 0.214 nan 8.150 nan 0.000 0.443 181 L N -0.432 120.698 121.223 -0.155 0.000 1.989 181 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 181 L C 2.376 179.199 176.870 -0.077 0.000 1.071 181 L CA 2.181 56.949 54.840 -0.119 0.000 0.749 181 L CB -0.778 41.210 42.059 -0.117 0.000 0.890 181 L HN 0.267 nan 8.230 nan 0.000 0.431 182 R N -0.039 120.419 120.500 -0.068 0.000 2.097 182 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 182 R C 2.263 178.533 176.300 -0.050 0.000 1.135 182 R CA 2.238 58.307 56.100 -0.052 0.000 0.934 182 R CB -1.016 29.256 30.300 -0.047 0.000 0.846 182 R HN 0.459 nan 8.270 nan 0.000 0.431 183 I N 0.037 120.575 120.570 -0.053 0.000 2.185 183 I HA -0.376 3.794 4.170 -0.000 0.000 0.246 183 I C 2.270 178.352 176.117 -0.058 0.000 1.088 183 I CA 1.699 62.969 61.300 -0.051 0.000 1.347 183 I CB -0.465 37.511 38.000 -0.041 0.000 1.041 183 I HN 0.260 nan 8.210 nan 0.000 0.415 184 A N 0.343 123.129 122.820 -0.056 0.000 1.855 184 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 184 A C 2.384 179.938 177.584 -0.050 0.000 1.191 184 A CA 1.647 53.649 52.037 -0.058 0.000 0.613 184 A CB -1.001 17.969 19.000 -0.049 0.000 0.829 184 A HN 0.218 nan 8.150 nan 0.000 0.442 185 V N 0.170 120.059 119.914 -0.042 0.000 2.469 185 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 185 V C 2.940 179.014 176.094 -0.033 0.000 1.064 185 V CA 1.924 64.205 62.300 -0.032 0.000 1.066 185 V CB -1.422 30.384 31.823 -0.029 0.000 0.667 185 V HN 0.636 nan 8.190 nan 0.000 0.461 186 A N 0.411 123.207 122.820 -0.040 0.000 1.825 186 A HA -0.065 4.254 4.320 -0.000 0.000 0.214 186 A C 2.485 180.042 177.584 -0.045 0.000 1.206 186 A CA 1.943 53.957 52.037 -0.039 0.000 0.609 186 A CB -1.225 17.750 19.000 -0.041 0.000 0.851 186 A HN 0.596 nan 8.150 nan 0.000 0.445 187 A N -1.150 121.633 122.820 -0.062 0.000 2.054 187 A HA -0.150 4.170 4.320 -0.000 0.000 0.223 187 A C 2.076 179.623 177.584 -0.062 0.000 1.169 187 A CA 1.993 53.983 52.037 -0.078 0.000 0.655 187 A CB -0.587 18.335 19.000 -0.130 0.000 0.812 187 A HN 0.529 nan 8.150 nan 0.000 0.462 188 L N 0.384 121.578 121.223 -0.048 0.000 2.044 188 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 188 L C 2.751 179.607 176.870 -0.022 0.000 1.075 188 L CA 2.257 57.078 54.840 -0.031 0.000 0.747 188 L CB -0.643 41.403 42.059 -0.022 0.000 0.903 188 L HN 0.617 nan 8.230 nan 0.000 0.435 189 R N 0.220 120.707 120.500 -0.021 0.000 2.105 189 R HA -0.005 4.335 4.340 -0.000 0.000 0.239 189 R C 1.319 177.610 176.300 -0.016 0.000 1.135 189 R CA 0.760 56.851 56.100 -0.015 0.000 0.967 189 R CB -1.332 28.959 30.300 -0.015 0.000 0.861 189 R HN 0.282 nan 8.270 nan 0.000 0.442 204 G N 0.084 108.884 108.800 -0.001 0.000 3.086 204 G HA2 0.585 4.545 3.960 -0.000 0.000 0.282 204 G HA3 0.585 4.545 3.960 -0.000 0.000 0.282 204 G C 0.881 175.782 174.900 0.003 0.000 1.343 204 G CA 0.071 45.171 45.100 -0.001 0.000 0.895 204 G HN 0.586 nan 8.290 nan 0.000 0.557 205 V N -1.676 118.240 119.914 0.003 0.000 2.392 205 V HA -0.010 4.110 4.120 -0.000 0.000 0.249 205 V C 2.793 178.893 176.094 0.010 0.000 1.059 205 V CA 2.776 65.080 62.300 0.007 0.000 1.051 205 V CB -1.176 30.650 31.823 0.005 0.000 0.658 205 V HN 1.047 nan 8.190 nan 0.000 0.455 206 A N 1.244 124.069 122.820 0.007 0.000 1.933 206 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 206 A C 2.440 180.030 177.584 0.010 0.000 1.175 206 A CA 2.443 54.484 52.037 0.008 0.000 0.628 206 A CB -0.840 18.163 19.000 0.004 0.000 0.814 206 A HN 1.130 nan 8.150 nan 0.000 0.444 207 S N -1.938 113.768 115.700 0.010 0.000 2.557 207 S HA 0.546 5.016 4.470 -0.000 0.000 0.223 207 S C 0.138 174.749 174.600 0.018 0.000 0.969 207 S CA -0.469 57.739 58.200 0.012 0.000 0.927 207 S CB -0.263 62.942 63.200 0.009 0.000 0.806 207 S HN 0.284 nan 8.310 nan 0.000 0.489 208 L N 1.002 122.237 121.223 0.020 0.000 2.371 208 L HA 0.606 4.946 4.340 -0.000 0.000 0.262 208 L C -0.736 176.156 176.870 0.037 0.000 1.006 208 L CA -0.564 54.292 54.840 0.026 0.000 0.818 208 L CB 2.485 44.554 42.059 0.018 0.000 1.354 208 L HN 0.233 nan 8.230 nan 0.000 0.415 209 E N 1.527 121.757 120.200 0.050 0.000 2.176 209 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 209 E C -1.835 174.807 176.600 0.070 0.000 0.893 209 E CA -0.537 55.902 56.400 0.066 0.000 0.761 209 E CB 2.187 31.940 29.700 0.088 0.000 1.133 209 E HN 0.284 nan 8.360 nan 0.000 0.409 210 V N 2.524 122.473 119.914 0.058 0.000 2.709 210 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 210 V C -0.712 175.396 176.094 0.024 0.000 1.062 210 V CA -0.513 61.817 62.300 0.049 0.000 0.901 210 V CB 1.568 33.399 31.823 0.012 0.000 1.003 210 V HN 0.825 nan 8.190 nan 0.000 0.425 211 A N 3.474 126.317 122.820 0.039 0.000 2.612 211 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 211 A C -1.146 176.439 177.584 0.002 0.000 1.075 211 A CA -0.371 51.602 52.037 -0.107 0.000 0.680 211 A CB 2.145 20.948 19.000 -0.328 0.000 1.279 211 A HN 1.728 nan 8.150 nan 0.000 0.411 212 V N -1.308 118.536 119.914 -0.118 0.000 3.040 212 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 212 V C -0.728 175.402 176.094 0.061 0.000 1.115 212 V CA -0.880 61.455 62.300 0.058 0.000 0.998 212 V CB 1.816 33.708 31.823 0.115 0.000 1.042 212 V HN 0.803 nan 8.190 nan 0.000 0.433 213 L N 2.535 123.875 121.223 0.195 0.000 2.287 213 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 213 L C -0.360 176.590 176.870 0.132 0.000 1.055 213 L CA -0.171 54.800 54.840 0.217 0.000 0.863 213 L CB 0.792 43.011 42.059 0.266 0.000 1.245 213 L HN 0.804 nan 8.230 nan 0.000 0.432 214 D N 2.919 123.386 120.400 0.111 0.000 2.402 214 D HA 0.155 4.794 4.640 -0.000 0.000 0.235 214 D C 1.124 177.468 176.300 0.074 0.000 1.226 214 D CA -0.093 53.960 54.000 0.089 0.000 0.918 214 D CB 1.624 42.479 40.800 0.090 0.000 1.043 214 D HN 0.543 nan 8.370 nan 0.000 0.506 215 A N 4.126 126.962 122.820 0.028 0.000 2.194 215 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 215 A C 1.863 179.510 177.584 0.105 0.000 1.162 215 A CA 1.179 53.239 52.037 0.038 0.000 0.674 215 A CB -0.413 18.569 19.000 -0.029 0.000 0.789 215 A HN 0.582 nan 8.150 nan 0.000 0.470 216 N N -0.734 118.038 118.700 0.119 0.000 2.353 216 N HA 0.003 4.743 4.740 -0.000 0.000 0.185 216 N C 0.283 175.947 175.510 0.257 0.000 1.098 216 N CA -0.065 53.112 53.050 0.212 0.000 0.872 216 N CB 0.116 38.688 38.487 0.140 0.000 0.970 216 N HN 0.174 nan 8.380 nan 0.000 0.467 217 R N 1.119 121.713 120.500 0.156 0.000 2.438 217 R HA 0.127 4.467 4.340 -0.000 0.000 0.287 217 R C -1.491 174.817 176.300 0.013 0.000 1.077 217 R CA -1.548 54.589 56.100 0.062 0.000 1.034 217 R CB 0.088 30.424 30.300 0.060 0.000 0.993 217 R HN 0.203 nan 8.270 nan 0.000 0.459 218 P HA -0.170 nan 4.420 nan 0.000 0.215 218 P C 0.793 178.055 177.300 -0.062 0.000 1.157 218 P CA 1.600 64.466 63.100 -0.390 0.000 0.868 218 P CB 0.505 31.957 31.700 -0.413 0.000 0.788 219 R N -1.579 118.911 120.500 -0.016 0.000 3.275 219 R HA 0.201 4.541 4.340 -0.000 0.000 0.154 219 R C 0.628 176.955 176.300 0.044 0.000 0.843 219 R CA -0.155 55.969 56.100 0.040 0.000 1.027 219 R CB 0.604 30.912 30.300 0.013 0.000 1.423 219 R HN -0.105 nan 8.270 nan 0.000 0.530 220 R N 1.016 121.534 120.500 0.029 0.000 2.248 220 R HA 0.268 4.608 4.340 -0.000 0.000 0.337 220 R C 0.372 176.731 176.300 0.100 0.000 1.085 220 R CA 0.212 56.345 56.100 0.055 0.000 0.934 220 R CB 1.542 31.870 30.300 0.047 0.000 1.034 220 R HN 0.354 nan 8.270 nan 0.000 0.465 221 A N 4.600 127.499 122.820 0.132 0.000 1.970 221 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 221 A C 0.584 178.286 177.584 0.196 0.000 1.170 221 A CA 0.287 52.414 52.037 0.149 0.000 0.645 221 A CB -0.059 19.028 19.000 0.145 0.000 0.816 221 A HN 0.640 nan 8.150 nan 0.000 0.447 222 F N 1.004 121.016 119.950 0.104 0.000 2.578 222 F HA 0.358 4.884 4.527 -0.000 0.000 0.376 222 F C 0.696 176.557 175.800 0.101 0.000 1.085 222 F CA 0.473 58.547 58.000 0.124 0.000 1.260 222 F CB 0.248 39.312 39.000 0.106 0.000 1.095 222 F HN 0.200 nan 8.300 nan 0.000 0.573 223 R N 5.992 126.222 120.500 -0.450 0.000 2.510 223 R HA 0.356 4.696 4.340 -0.000 0.000 0.287 223 R C -1.125 174.945 176.300 -0.383 0.000 1.084 223 R CA -0.796 55.158 56.100 -0.243 0.000 0.934 223 R CB 1.095 31.348 30.300 -0.079 0.000 1.201 223 R HN 0.731 nan 8.270 nan 0.000 0.431 224 R N 3.954 124.328 120.500 -0.209 0.000 2.410 224 R HA 0.402 4.742 4.340 -0.000 0.000 0.288 224 R C -0.260 176.005 176.300 -0.059 0.000 1.051 224 R CA -0.237 55.787 56.100 -0.127 0.000 1.021 224 R CB 0.987 31.299 30.300 0.021 0.000 1.032 224 R HN 0.465 nan 8.270 nan 0.000 0.481 225 I N 2.872 123.415 120.570 -0.045 0.000 2.390 225 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 225 I C 0.147 176.261 176.117 -0.005 0.000 1.016 225 I CA -0.285 61.000 61.300 -0.024 0.000 1.151 225 I CB 1.569 39.549 38.000 -0.034 0.000 1.293 225 I HN 0.726 nan 8.210 nan 0.000 0.458 226 T N 1.401 115.957 114.554 0.003 0.000 2.804 226 T HA 0.823 5.173 4.350 -0.000 0.000 0.290 226 T C 0.545 175.251 174.700 0.009 0.000 1.099 226 T CA -0.102 62.005 62.100 0.011 0.000 1.011 226 T CB 1.618 70.499 68.868 0.022 0.000 1.291 226 T HN 0.861 nan 8.240 nan 0.000 0.523 227 G N 1.515 110.321 108.800 0.010 0.000 2.614 227 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.303 227 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.303 227 G C 1.266 176.169 174.900 0.004 0.000 1.270 227 G CA 2.108 47.212 45.100 0.008 0.000 0.988 227 G HN 2.030 nan 8.290 nan 0.000 0.551 228 S N 0.243 115.945 115.700 0.004 0.000 2.365 228 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 228 S C 2.777 177.377 174.600 -0.000 0.000 1.039 228 S CA 3.045 61.246 58.200 0.002 0.000 1.033 228 S CB -1.070 62.131 63.200 0.003 0.000 0.887 228 S HN 2.118 nan 8.310 nan 0.000 0.447 229 A N 2.128 124.948 122.820 0.001 0.000 1.892 229 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 229 A C 2.275 179.855 177.584 -0.007 0.000 1.188 229 A CA 1.893 53.929 52.037 -0.002 0.000 0.631 229 A CB -0.994 18.006 19.000 -0.000 0.000 0.822 229 A HN 0.530 nan 8.150 nan 0.000 0.447 230 L N -0.591 120.628 121.223 -0.007 0.000 2.046 230 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 230 L C 2.408 179.270 176.870 -0.012 0.000 1.077 230 L CA 2.752 57.585 54.840 -0.011 0.000 0.747 230 L CB -0.995 41.060 42.059 -0.006 0.000 0.896 230 L HN 0.495 nan 8.230 nan 0.000 0.432 231 Q N 0.202 119.998 119.800 -0.007 0.000 1.998 231 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 231 Q C 2.237 178.231 176.000 -0.010 0.000 1.002 231 Q CA 2.810 58.608 55.803 -0.008 0.000 0.858 231 Q CB -0.901 27.834 28.738 -0.004 0.000 0.932 231 Q HN 0.602 nan 8.270 nan 0.000 0.416 232 A N -0.081 122.734 122.820 -0.009 0.000 1.915 232 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 232 A C 2.047 179.622 177.584 -0.015 0.000 1.198 232 A CA 1.942 53.972 52.037 -0.010 0.000 0.647 232 A CB -1.070 17.925 19.000 -0.008 0.000 0.825 232 A HN 0.471 nan 8.150 nan 0.000 0.456 233 L N -0.728 120.483 121.223 -0.020 0.000 2.191 233 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 233 L C 1.390 178.241 176.870 -0.032 0.000 1.103 233 L CA 0.951 55.773 54.840 -0.030 0.000 0.769 233 L CB -0.694 41.341 42.059 -0.040 0.000 0.908 233 L HN 0.376 nan 8.230 nan 0.000 0.438 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502