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 1rkt_1_B DATA FIRST_RESID 6 DATA SEQUENCE TKEHKDKRQA EILEAAKTVF KRKGFELTTX KDVVEESGFS RGGVYLYFSS DATA SEQUENCE TEEXFRRIIE TGLDEGLRKL DKSAEHQSVW ASISSYLDEL TEGLRDVADT DATA SEQUENCE LAPVQFEYLV TAWRNEERRQ YLEKRYDLFV ERFSRLLQKG IDQGEFQPVQ DATA SEQUENCE PLATIAKFFL NXNDGIIQNA LYFDEEKADV SGLAESAKLY LKTVLQADEK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.740 174.700 0.067 0.000 1.109 6 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 6 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 7 K N 2.395 122.828 120.400 0.056 0.000 2.034 7 K HA -0.164 4.157 4.320 0.002 0.000 0.214 7 K C 1.824 178.464 176.600 0.066 0.000 1.051 7 K CA 2.334 58.656 56.287 0.058 0.000 0.931 7 K CB -0.065 32.458 32.500 0.038 0.000 0.715 7 K HN 0.770 nan 8.250 nan 0.000 0.446 8 E N -0.910 119.330 120.200 0.066 0.000 2.110 8 E HA -0.258 4.094 4.350 0.002 0.000 0.193 8 E C 1.970 178.618 176.600 0.078 0.000 0.988 8 E CA 1.477 57.912 56.400 0.057 0.000 0.804 8 E CB -0.058 29.671 29.700 0.049 0.000 0.745 8 E HN 0.497 nan 8.360 nan 0.000 0.458 9 H N 0.597 119.669 119.070 0.003 0.000 2.321 9 H HA -0.125 4.432 4.556 0.002 0.000 0.300 9 H C 2.209 177.530 175.328 -0.012 0.000 1.087 9 H CA 2.177 58.228 56.048 0.006 0.000 1.319 9 H CB 0.015 29.787 29.762 0.016 0.000 1.379 9 H HN -0.039 nan 8.280 nan 0.000 0.501 10 K N 0.035 120.585 120.400 0.250 0.000 2.057 10 K HA -0.175 4.146 4.320 0.002 0.000 0.207 10 K C 1.457 177.943 176.600 -0.191 0.000 1.049 10 K CA 1.993 58.308 56.287 0.047 0.000 0.931 10 K CB -0.009 32.553 32.500 0.104 0.000 0.714 10 K HN 0.367 nan 8.250 nan 0.000 0.440 11 D N 0.638 120.990 120.400 -0.081 0.000 2.178 11 D HA -0.092 4.549 4.640 0.002 0.000 0.202 11 D C 1.666 177.922 176.300 -0.074 0.000 0.974 11 D CA 1.121 55.075 54.000 -0.076 0.000 0.841 11 D CB 0.103 40.891 40.800 -0.021 0.000 0.953 11 D HN 0.308 nan 8.370 nan 0.000 0.478 12 K N 0.318 120.675 120.400 -0.072 0.000 2.103 12 K HA 0.043 4.364 4.320 0.002 0.000 0.204 12 K C 2.207 178.787 176.600 -0.034 0.000 1.052 12 K CA 0.582 56.840 56.287 -0.049 0.000 0.945 12 K CB 0.202 32.674 32.500 -0.047 0.000 0.722 12 K HN 0.035 nan 8.250 nan 0.000 0.443 13 R N 0.935 121.376 120.500 -0.098 0.000 2.075 13 R HA -0.113 4.228 4.340 0.002 0.000 0.232 13 R C 2.340 178.671 176.300 0.051 0.000 1.126 13 R CA 1.297 57.432 56.100 0.059 0.000 0.963 13 R CB -0.299 29.967 30.300 -0.057 0.000 0.858 13 R HN 0.320 nan 8.270 nan 0.000 0.435 14 Q N 0.405 120.093 119.800 -0.187 0.000 2.084 14 Q HA -0.109 4.233 4.340 0.002 0.000 0.202 14 Q C 2.234 178.284 176.000 0.083 0.000 0.978 14 Q CA 1.630 57.398 55.803 -0.059 0.000 0.844 14 Q CB -0.160 28.472 28.738 -0.177 0.000 0.898 14 Q HN 0.371 nan 8.270 nan 0.000 0.426 15 A N 1.011 123.841 122.820 0.017 0.000 1.933 15 A HA -0.232 4.089 4.320 0.002 0.000 0.218 15 A C 2.008 179.586 177.584 -0.010 0.000 1.175 15 A CA 1.451 53.495 52.037 0.012 0.000 0.628 15 A CB -0.455 18.544 19.000 -0.002 0.000 0.814 15 A HN 0.294 nan 8.150 nan 0.000 0.444 16 E N 0.225 120.416 120.200 -0.014 0.000 2.047 16 E HA -0.153 4.199 4.350 0.002 0.000 0.191 16 E C 1.930 178.420 176.600 -0.183 0.000 0.987 16 E CA 1.337 57.675 56.400 -0.104 0.000 0.799 16 E CB -0.266 29.366 29.700 -0.114 0.000 0.752 16 E HN 0.658 nan 8.360 nan 0.000 0.449 17 I N 0.931 121.442 120.570 -0.099 0.000 2.286 17 I HA -0.290 3.882 4.170 0.002 0.000 0.248 17 I C 2.500 178.555 176.117 -0.103 0.000 1.115 17 I CA 0.826 62.082 61.300 -0.073 0.000 1.392 17 I CB -0.189 37.939 38.000 0.213 0.000 1.065 17 I HN 0.094 nan 8.210 nan 0.000 0.418 18 L N -0.107 121.077 121.223 -0.065 0.000 2.217 18 L HA -0.113 4.229 4.340 0.002 0.000 0.211 18 L C 2.528 179.342 176.870 -0.093 0.000 1.107 18 L CA 0.772 55.543 54.840 -0.115 0.000 0.783 18 L CB -0.511 41.504 42.059 -0.073 0.000 0.919 18 L HN 0.229 nan 8.230 nan 0.000 0.442 19 E N 0.478 120.626 120.200 -0.087 0.000 2.072 19 E HA -0.153 4.198 4.350 0.002 0.000 0.191 19 E C 2.318 178.854 176.600 -0.108 0.000 0.985 19 E CA 1.294 57.645 56.400 -0.081 0.000 0.801 19 E CB -0.099 29.555 29.700 -0.077 0.000 0.750 19 E HN 0.427 nan 8.360 nan 0.000 0.452 20 A N 1.575 124.305 122.820 -0.151 0.000 1.902 20 A HA -0.113 4.208 4.320 0.002 0.000 0.217 20 A C 2.427 179.889 177.584 -0.203 0.000 1.181 20 A CA 2.162 54.096 52.037 -0.172 0.000 0.623 20 A CB -0.606 18.269 19.000 -0.208 0.000 0.818 20 A HN 0.268 nan 8.150 nan 0.000 0.443 21 A N -0.298 122.374 122.820 -0.247 0.000 1.877 21 A HA -0.165 4.157 4.320 0.002 0.000 0.216 21 A C 2.105 179.480 177.584 -0.348 0.000 1.186 21 A CA 1.819 53.597 52.037 -0.431 0.000 0.620 21 A CB -0.513 18.245 19.000 -0.403 0.000 0.822 21 A HN 0.518 nan 8.150 nan 0.000 0.443 22 K N -0.958 119.406 120.400 -0.060 0.000 2.059 22 K HA -0.175 4.146 4.320 0.002 0.000 0.212 22 K C 2.143 178.770 176.600 0.044 0.000 1.050 22 K CA 2.020 58.361 56.287 0.089 0.000 0.927 22 K CB -0.535 31.984 32.500 0.031 0.000 0.714 22 K HN 0.511 nan 8.250 nan 0.000 0.447 23 T N 0.845 115.375 114.554 -0.040 0.000 2.746 23 T HA -0.107 4.244 4.350 0.002 0.000 0.267 23 T C 1.967 176.642 174.700 -0.041 0.000 1.039 23 T CA 1.303 63.380 62.100 -0.037 0.000 1.142 23 T CB -0.098 68.732 68.868 -0.063 0.000 0.866 23 T HN -0.026 nan 8.240 nan 0.000 0.444 24 V N 0.650 120.490 119.914 -0.123 0.000 2.379 24 V HA -0.062 4.060 4.120 0.002 0.000 0.245 24 V C 2.142 178.216 176.094 -0.034 0.000 1.044 24 V CA 1.334 63.551 62.300 -0.139 0.000 1.036 24 V CB -0.735 30.930 31.823 -0.263 0.000 0.664 24 V HN 0.345 nan 8.190 nan 0.000 0.453 25 F N 0.866 120.842 119.950 0.043 0.000 2.126 25 F HA -0.129 4.399 4.527 0.002 0.000 0.299 25 F C 2.349 178.202 175.800 0.089 0.000 1.096 25 F CA 1.227 59.290 58.000 0.105 0.000 1.255 25 F CB -0.742 38.386 39.000 0.213 0.000 0.997 25 F HN 0.090 nan 8.300 nan 0.000 0.479 26 K N -0.308 120.240 120.400 0.246 0.000 2.026 26 K HA -0.190 4.131 4.320 0.002 0.000 0.208 26 K C 2.339 178.998 176.600 0.098 0.000 1.048 26 K CA 1.417 57.790 56.287 0.143 0.000 0.929 26 K CB -0.210 32.340 32.500 0.084 0.000 0.713 26 K HN 0.128 nan 8.250 nan 0.000 0.439 27 R N 1.130 121.673 120.500 0.070 0.000 2.073 27 R HA -0.080 4.261 4.340 0.002 0.000 0.229 27 R C 1.471 177.798 176.300 0.046 0.000 1.120 27 R CA 1.542 57.665 56.100 0.039 0.000 0.967 27 R CB 0.217 30.524 30.300 0.012 0.000 0.862 27 R HN 0.020 nan 8.270 nan 0.000 0.436 28 K N -1.097 119.340 120.400 0.063 0.000 2.360 28 K HA 0.218 4.539 4.320 0.002 0.000 0.196 28 K C 0.180 176.827 176.600 0.079 0.000 1.049 28 K CA 0.389 56.707 56.287 0.051 0.000 1.049 28 K CB 1.483 33.997 32.500 0.024 0.000 0.881 28 K HN 0.369 nan 8.250 nan 0.000 0.542 29 G N 1.340 110.224 108.800 0.140 0.000 2.756 29 G HA2 -0.316 3.646 3.960 0.002 0.000 0.678 29 G HA3 -0.316 3.646 3.960 0.002 0.000 0.678 29 G C 0.058 175.087 174.900 0.216 0.000 1.349 29 G CA -0.227 44.968 45.100 0.158 0.000 0.847 29 G HN 0.184 nan 8.290 nan 0.000 0.548 30 F N 0.519 120.436 119.950 -0.055 0.000 2.146 30 F HA 0.037 4.565 4.527 0.002 0.000 0.298 30 F C 2.541 178.293 175.800 -0.081 0.000 1.096 30 F CA 2.208 60.056 58.000 -0.254 0.000 1.275 30 F CB 0.092 38.639 39.000 -0.754 0.000 1.008 30 F HN 0.529 nan 8.300 nan 0.000 0.480 31 E N 0.848 120.868 120.200 -0.300 0.000 2.072 31 E HA -0.130 4.221 4.350 0.002 0.000 0.190 31 E C 2.237 178.677 176.600 -0.266 0.000 0.982 31 E CA 1.212 57.381 56.400 -0.385 0.000 0.803 31 E CB -0.463 29.157 29.700 -0.133 0.000 0.755 31 E HN 0.494 nan 8.360 nan 0.000 0.453 32 L N 1.180 122.325 121.223 -0.131 0.000 2.554 32 L HA 0.043 4.384 4.340 0.002 0.000 0.226 32 L C 0.762 177.585 176.870 -0.078 0.000 1.137 32 L CA 0.241 55.031 54.840 -0.083 0.000 0.863 32 L CB -0.169 41.867 42.059 -0.038 0.000 0.985 32 L HN -0.114 nan 8.230 nan 0.000 0.451 33 T N 0.781 115.287 114.554 -0.080 0.000 2.832 33 T HA 0.297 4.648 4.350 0.002 0.000 0.296 33 T C 0.556 175.196 174.700 -0.100 0.000 0.968 33 T CA -0.131 61.925 62.100 -0.072 0.000 1.107 33 T CB 1.226 70.092 68.868 -0.004 0.000 0.916 33 T HN 0.312 nan 8.240 nan 0.000 0.517 37 D N 1.348 121.728 120.400 -0.033 0.000 2.123 37 D HA -0.114 4.527 4.640 0.002 0.000 0.196 37 D C 1.783 178.028 176.300 -0.092 0.000 0.992 37 D CA 1.521 55.482 54.000 -0.065 0.000 0.833 37 D CB 0.039 40.783 40.800 -0.093 0.000 0.954 37 D HN 0.083 nan 8.370 nan 0.000 0.455 38 V N 0.518 120.361 119.914 -0.120 0.000 2.358 38 V HA -0.172 3.949 4.120 0.002 0.000 0.246 38 V C 2.650 178.691 176.094 -0.087 0.000 1.047 38 V CA 0.861 63.069 62.300 -0.153 0.000 1.035 38 V CB -0.389 31.311 31.823 -0.204 0.000 0.658 38 V HN 0.048 nan 8.190 nan 0.000 0.452 39 V N 0.209 120.110 119.914 -0.023 0.000 2.332 39 V HA -0.288 3.833 4.120 0.002 0.000 0.248 39 V C 2.565 178.671 176.094 0.020 0.000 1.055 39 V CA 2.374 64.696 62.300 0.037 0.000 1.038 39 V CB -0.608 31.277 31.823 0.103 0.000 0.651 39 V HN 0.623 nan 8.190 nan 0.000 0.450 40 E N 0.651 120.853 120.200 0.003 0.000 2.077 40 E HA -0.262 4.089 4.350 0.002 0.000 0.193 40 E C 2.089 178.670 176.600 -0.032 0.000 0.989 40 E CA 1.755 58.152 56.400 -0.005 0.000 0.800 40 E CB -0.284 29.409 29.700 -0.011 0.000 0.746 40 E HN 0.593 nan 8.360 nan 0.000 0.452 41 E N -0.249 119.912 120.200 -0.064 0.000 2.204 41 E HA -0.103 4.248 4.350 0.002 0.000 0.194 41 E C 1.866 178.393 176.600 -0.121 0.000 0.989 41 E CA 1.335 57.682 56.400 -0.088 0.000 0.824 41 E CB -0.323 29.311 29.700 -0.111 0.000 0.756 41 E HN 0.304 nan 8.360 nan 0.000 0.477 42 S N -1.447 114.163 115.700 -0.150 0.000 2.436 42 S HA 0.099 4.570 4.470 0.002 0.000 0.228 42 S C 1.924 176.360 174.600 -0.274 0.000 1.014 42 S CA 0.753 58.779 58.200 -0.289 0.000 0.950 42 S CB -0.274 62.710 63.200 -0.359 0.000 0.784 42 S HN 0.522 nan 8.310 nan 0.000 0.504 43 G N 0.406 109.162 108.800 -0.074 0.000 2.184 43 G HA2 -0.234 3.727 3.960 0.002 0.000 0.264 43 G HA3 -0.234 3.727 3.960 0.002 0.000 0.264 43 G C -0.018 175.040 174.900 0.262 0.000 0.975 43 G CA 0.384 45.517 45.100 0.054 0.000 0.642 43 G HN 0.444 nan 8.290 nan 0.000 0.536 44 F N 1.953 121.924 119.950 0.034 0.000 2.368 44 F HA 0.668 5.196 4.527 0.002 0.000 0.315 44 F C 1.491 177.323 175.800 0.054 0.000 1.145 44 F CA -1.280 56.750 58.000 0.049 0.000 1.095 44 F CB 0.850 39.892 39.000 0.071 0.000 1.286 44 F HN 0.299 nan 8.300 nan 0.000 0.530 45 S N 0.926 116.767 115.700 0.235 0.000 2.600 45 S HA 0.255 4.727 4.470 0.002 0.000 0.265 45 S C 1.340 176.047 174.600 0.178 0.000 1.325 45 S CA -0.601 57.687 58.200 0.148 0.000 1.002 45 S CB 0.962 64.209 63.200 0.079 0.000 0.921 45 S HN 0.677 nan 8.310 nan 0.000 0.554 46 R N 0.988 121.577 120.500 0.147 0.000 2.083 46 R HA -0.089 4.252 4.340 0.002 0.000 0.237 46 R C 2.355 178.792 176.300 0.229 0.000 1.137 46 R CA 1.702 57.919 56.100 0.196 0.000 0.951 46 R CB -1.288 29.085 30.300 0.121 0.000 0.851 46 R HN 0.904 nan 8.270 nan 0.000 0.434 47 G N -0.954 107.922 108.800 0.126 0.000 2.443 47 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 47 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 47 G C 1.369 176.321 174.900 0.087 0.000 1.131 47 G CA 0.713 45.870 45.100 0.094 0.000 0.775 47 G HN 0.513 nan 8.290 nan 0.000 0.547 48 G N 0.228 109.091 108.800 0.104 0.000 2.422 48 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 48 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 48 G C 1.668 176.700 174.900 0.220 0.000 1.140 48 G CA 1.123 46.283 45.100 0.101 0.000 0.775 48 G HN 0.320 nan 8.290 nan 0.000 0.545 49 V N -0.521 119.561 119.914 0.280 0.000 2.302 49 V HA -0.038 4.083 4.120 0.002 0.000 0.243 49 V C 2.155 178.363 176.094 0.191 0.000 1.036 49 V CA 0.945 63.422 62.300 0.294 0.000 1.020 49 V CB -0.695 31.264 31.823 0.226 0.000 0.657 49 V HN 0.373 nan 8.190 nan 0.000 0.453 50 Y N -0.360 120.007 120.300 0.111 0.000 2.632 50 Y HA -0.052 4.499 4.550 0.002 0.000 0.301 50 Y C 1.936 177.818 175.900 -0.030 0.000 1.172 50 Y CA 0.580 58.721 58.100 0.068 0.000 1.328 50 Y CB -0.125 38.363 38.460 0.046 0.000 1.016 50 Y HN 0.186 nan 8.280 nan 0.000 0.529 51 L N -1.131 120.082 121.223 -0.017 0.000 2.005 51 L HA -0.223 4.118 4.340 0.002 0.000 0.207 51 L C 1.556 178.187 176.870 -0.398 0.000 1.072 51 L CA 2.052 56.718 54.840 -0.290 0.000 0.744 51 L CB -0.621 41.091 42.059 -0.579 0.000 0.895 51 L HN 0.224 nan 8.230 nan 0.000 0.433 52 Y N -2.559 117.633 120.300 -0.180 0.000 2.503 52 Y HA 0.176 4.727 4.550 0.002 0.000 0.278 52 Y C 0.017 175.437 175.900 -0.799 0.000 1.111 52 Y CA -0.444 57.336 58.100 -0.533 0.000 1.270 52 Y CB 0.249 38.251 38.460 -0.763 0.000 1.063 52 Y HN -0.034 nan 8.280 nan 0.000 0.548 53 F N -1.695 118.320 119.950 0.108 0.000 2.569 53 F HA 0.354 4.882 4.527 0.002 0.000 0.312 53 F C 0.648 176.385 175.800 -0.106 0.000 1.109 53 F CA -1.069 56.938 58.000 0.012 0.000 0.919 53 F CB 1.911 40.904 39.000 -0.012 0.000 1.211 53 F HN -0.398 nan 8.300 nan 0.000 0.446 54 S N 0.121 115.913 115.700 0.153 0.000 2.503 54 S HA 0.153 4.624 4.470 0.002 0.000 0.215 54 S C 0.232 174.879 174.600 0.080 0.000 1.003 54 S CA 0.376 58.653 58.200 0.127 0.000 0.910 54 S CB 0.152 63.452 63.200 0.166 0.000 0.790 54 S HN 0.661 nan 8.310 nan 0.000 0.514 55 S N -0.026 115.712 115.700 0.063 0.000 2.565 55 S HA 0.314 4.786 4.470 0.002 0.000 0.269 55 S C 0.772 175.407 174.600 0.058 0.000 1.153 55 S CA -0.048 58.185 58.200 0.056 0.000 0.835 55 S CB 0.946 64.203 63.200 0.096 0.000 1.122 55 S HN 0.128 nan 8.310 nan 0.000 0.462 56 T N -1.020 113.577 114.554 0.071 0.000 2.788 56 T HA -0.121 4.230 4.350 0.002 0.000 0.268 56 T C 1.386 176.287 174.700 0.336 0.000 1.044 56 T CA 1.661 63.870 62.100 0.182 0.000 1.139 56 T CB -0.736 68.232 68.868 0.166 0.000 0.867 56 T HN 0.792 nan 8.240 nan 0.000 0.454 57 E N 1.488 121.854 120.200 0.278 0.000 2.106 57 E HA -0.052 4.300 4.350 0.002 0.000 0.192 57 E C 1.266 177.946 176.600 0.133 0.000 0.984 57 E CA 0.433 57.009 56.400 0.294 0.000 0.806 57 E CB -0.029 29.839 29.700 0.279 0.000 0.750 57 E HN 0.753 nan 8.360 nan 0.000 0.458 61 R N 0.282 120.698 120.500 -0.140 0.000 2.092 61 R HA -0.065 4.276 4.340 0.002 0.000 0.231 61 R C 1.914 178.202 176.300 -0.020 0.000 1.119 61 R CA 1.350 57.382 56.100 -0.114 0.000 0.970 61 R CB -0.243 29.928 30.300 -0.215 0.000 0.864 61 R HN 0.034 nan 8.270 nan 0.000 0.440 62 R N 1.344 121.835 120.500 -0.016 0.000 2.091 62 R HA -0.062 4.279 4.340 0.002 0.000 0.238 62 R C 1.925 178.208 176.300 -0.028 0.000 1.136 62 R CA 1.489 57.607 56.100 0.031 0.000 0.959 62 R CB -0.580 29.758 30.300 0.064 0.000 0.856 62 R HN 0.207 nan 8.270 nan 0.000 0.437 63 I N -0.313 120.182 120.570 -0.125 0.000 2.252 63 I HA -0.250 3.922 4.170 0.002 0.000 0.245 63 I C 2.047 178.063 176.117 -0.167 0.000 1.102 63 I CA 1.149 62.356 61.300 -0.155 0.000 1.385 63 I CB -0.204 37.666 38.000 -0.218 0.000 1.064 63 I HN 0.119 nan 8.210 nan 0.000 0.414 64 I N 0.570 121.002 120.570 -0.231 0.000 2.226 64 I HA -0.283 3.888 4.170 0.002 0.000 0.245 64 I C 2.397 178.496 176.117 -0.029 0.000 1.100 64 I CA 1.578 62.788 61.300 -0.151 0.000 1.374 64 I CB -0.379 37.548 38.000 -0.121 0.000 1.057 64 I HN 0.244 nan 8.210 nan 0.000 0.413 65 E N 0.289 120.506 120.200 0.028 0.000 2.106 65 E HA -0.202 4.149 4.350 0.002 0.000 0.192 65 E C 2.184 178.808 176.600 0.041 0.000 0.984 65 E CA 1.995 58.432 56.400 0.061 0.000 0.806 65 E CB -0.157 29.608 29.700 0.108 0.000 0.750 65 E HN 0.613 nan 8.360 nan 0.000 0.458 66 T N -1.650 112.918 114.554 0.024 0.000 2.821 66 T HA -0.077 4.274 4.350 0.002 0.000 0.267 66 T C 2.093 176.804 174.700 0.018 0.000 1.046 66 T CA 1.045 63.159 62.100 0.024 0.000 1.139 66 T CB -0.646 68.232 68.868 0.017 0.000 0.871 66 T HN 0.200 nan 8.240 nan 0.000 0.454 67 G N 1.493 110.293 108.800 -0.001 0.000 2.402 67 G HA2 -0.056 3.905 3.960 0.002 0.000 0.216 67 G HA3 -0.056 3.905 3.960 0.002 0.000 0.216 67 G C 1.463 176.381 174.900 0.030 0.000 1.162 67 G CA 0.892 45.994 45.100 0.004 0.000 0.777 67 G HN 0.475 nan 8.290 nan 0.000 0.539 68 L N 0.922 122.164 121.223 0.033 0.000 2.056 68 L HA 0.030 4.371 4.340 0.002 0.000 0.207 68 L C 1.968 178.888 176.870 0.083 0.000 1.078 68 L CA 2.107 56.985 54.840 0.063 0.000 0.749 68 L CB -0.536 41.560 42.059 0.063 0.000 0.901 68 L HN 0.058 nan 8.230 nan 0.000 0.433 69 D N -0.635 119.803 120.400 0.064 0.000 2.144 69 D HA -0.190 4.451 4.640 0.002 0.000 0.200 69 D C 2.093 178.428 176.300 0.057 0.000 0.978 69 D CA 1.250 55.286 54.000 0.060 0.000 0.833 69 D CB 0.087 40.917 40.800 0.051 0.000 0.961 69 D HN 0.493 nan 8.370 nan 0.000 0.470 70 E N 0.290 120.523 120.200 0.055 0.000 2.112 70 E HA -0.026 4.325 4.350 0.002 0.000 0.190 70 E C 2.100 178.744 176.600 0.073 0.000 0.979 70 E CA 1.343 57.776 56.400 0.054 0.000 0.814 70 E CB -0.564 29.162 29.700 0.044 0.000 0.762 70 E HN 0.188 nan 8.360 nan 0.000 0.460 71 G N 0.629 109.482 108.800 0.089 0.000 2.402 71 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 71 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 71 G C 1.563 176.524 174.900 0.101 0.000 1.162 71 G CA 0.804 45.976 45.100 0.120 0.000 0.777 71 G HN 0.297 nan 8.290 nan 0.000 0.539 72 L N -0.406 120.873 121.223 0.093 0.000 2.109 72 L HA 0.072 4.413 4.340 0.002 0.000 0.207 72 L C 2.914 179.808 176.870 0.040 0.000 1.086 72 L CA 0.653 55.534 54.840 0.068 0.000 0.760 72 L CB -0.308 41.790 42.059 0.066 0.000 0.910 72 L HN 0.162 nan 8.230 nan 0.000 0.437 73 R N 0.798 121.326 120.500 0.046 0.000 2.083 73 R HA -0.211 4.130 4.340 0.002 0.000 0.237 73 R C 2.274 178.602 176.300 0.047 0.000 1.137 73 R CA 1.714 57.838 56.100 0.039 0.000 0.951 73 R CB -0.035 30.290 30.300 0.041 0.000 0.851 73 R HN 0.270 nan 8.270 nan 0.000 0.434 74 K N 0.253 120.691 120.400 0.064 0.000 2.063 74 K HA -0.142 4.179 4.320 0.002 0.000 0.208 74 K C 2.197 178.842 176.600 0.076 0.000 1.048 74 K CA 1.484 57.818 56.287 0.078 0.000 0.928 74 K CB -0.170 32.394 32.500 0.107 0.000 0.713 74 K HN 0.195 nan 8.250 nan 0.000 0.442 75 L N 1.023 122.283 121.223 0.062 0.000 2.017 75 L HA -0.240 4.101 4.340 0.002 0.000 0.208 75 L C 1.926 178.797 176.870 0.002 0.000 1.073 75 L CA 1.214 56.072 54.840 0.030 0.000 0.745 75 L CB -0.375 41.678 42.059 -0.009 0.000 0.894 75 L HN 0.207 nan 8.230 nan 0.000 0.432 76 D N -0.258 120.138 120.400 -0.006 0.000 2.097 76 D HA -0.156 4.486 4.640 0.002 0.000 0.195 76 D C 2.232 178.533 176.300 0.002 0.000 0.989 76 D CA 1.018 55.004 54.000 -0.023 0.000 0.827 76 D CB -0.078 40.708 40.800 -0.024 0.000 0.966 76 D HN 0.090 nan 8.370 nan 0.000 0.456 77 K N 0.626 121.049 120.400 0.038 0.000 2.057 77 K HA -0.044 4.277 4.320 0.002 0.000 0.206 77 K C 2.189 178.877 176.600 0.147 0.000 1.050 77 K CA 0.480 56.820 56.287 0.089 0.000 0.935 77 K CB -0.822 31.739 32.500 0.102 0.000 0.715 77 K HN 0.031 nan 8.250 nan 0.000 0.439 78 S N 0.905 116.669 115.700 0.106 0.000 2.383 78 S HA -0.117 4.354 4.470 0.002 0.000 0.229 78 S C 1.824 176.473 174.600 0.081 0.000 1.030 78 S CA 1.275 59.541 58.200 0.110 0.000 1.002 78 S CB -0.138 63.108 63.200 0.077 0.000 0.829 78 S HN 0.344 nan 8.310 nan 0.000 0.467 79 A N 0.289 123.124 122.820 0.026 0.000 2.235 79 A HA 0.168 4.489 4.320 0.002 0.000 0.208 79 A C 1.649 179.191 177.584 -0.069 0.000 1.172 79 A CA 0.557 52.583 52.037 -0.018 0.000 0.786 79 A CB -0.345 18.631 19.000 -0.040 0.000 0.804 79 A HN 0.710 nan 8.150 nan 0.000 0.479 80 E N -1.215 118.919 120.200 -0.110 0.000 2.474 80 E HA 0.014 4.365 4.350 0.002 0.000 0.194 80 E C 0.513 176.794 176.600 -0.532 0.000 1.041 80 E CA 0.299 56.508 56.400 -0.319 0.000 0.874 80 E CB 0.103 29.565 29.700 -0.397 0.000 0.914 80 E HN 0.718 nan 8.360 nan 0.000 0.498 81 H N -0.617 118.448 119.070 -0.009 0.000 3.233 81 H HA 0.181 4.738 4.556 0.002 0.000 0.263 81 H C 0.412 175.738 175.328 -0.002 0.000 1.168 81 H CA 0.225 56.270 56.048 -0.005 0.000 1.159 81 H CB 0.931 30.692 29.762 -0.001 0.000 1.593 81 H HN 0.200 nan 8.280 nan 0.000 0.580 82 Q N 0.000 119.844 119.800 0.073 0.000 2.814 82 Q HA 0.405 4.746 4.340 0.002 0.000 0.322 82 Q C -0.619 175.392 176.000 0.018 0.000 0.888 82 Q CA -0.961 54.870 55.803 0.047 0.000 0.768 82 Q CB 1.488 30.260 28.738 0.057 0.000 1.443 82 Q HN 0.027 nan 8.270 nan 0.000 0.497 83 S N -0.446 115.271 115.700 0.027 0.000 2.584 83 S HA 0.145 4.616 4.470 0.002 0.000 0.270 83 S C 1.161 175.782 174.600 0.035 0.000 1.346 83 S CA -0.157 58.054 58.200 0.018 0.000 1.018 83 S CB 0.901 64.135 63.200 0.057 0.000 0.899 83 S HN 0.492 nan 8.310 nan 0.000 0.542 84 V N 1.696 121.613 119.914 0.006 0.000 2.343 84 V HA -0.150 3.971 4.120 0.002 0.000 0.247 84 V C 2.052 178.289 176.094 0.237 0.000 1.051 84 V CA 2.085 64.425 62.300 0.066 0.000 1.036 84 V CB -1.219 30.620 31.823 0.028 0.000 0.654 84 V HN 1.022 nan 8.190 nan 0.000 0.451 85 W N 1.004 122.391 121.300 0.145 0.000 2.358 85 W HA -0.234 4.427 4.660 0.002 0.000 0.303 85 W C 2.383 178.997 176.519 0.158 0.000 1.208 85 W CA 1.791 59.296 57.345 0.267 0.000 1.274 85 W CB -0.131 29.494 29.460 0.276 0.000 1.138 85 W HN 0.304 nan 8.180 nan 0.000 0.515 86 A N 0.033 122.867 122.820 0.025 0.000 1.969 86 A HA -0.220 4.101 4.320 0.002 0.000 0.218 86 A C 2.064 179.595 177.584 -0.089 0.000 1.169 86 A CA 2.109 54.095 52.037 -0.085 0.000 0.635 86 A CB -1.177 17.841 19.000 0.031 0.000 0.810 86 A HN 0.344 nan 8.150 nan 0.000 0.445 87 S N -0.481 115.203 115.700 -0.026 0.000 2.387 87 S HA -0.066 4.405 4.470 0.002 0.000 0.226 87 S C 1.888 176.495 174.600 0.012 0.000 1.026 87 S CA 1.243 59.447 58.200 0.007 0.000 0.972 87 S CB -0.466 62.746 63.200 0.020 0.000 0.814 87 S HN 0.483 nan 8.310 nan 0.000 0.477 88 I N 1.251 121.795 120.570 -0.043 0.000 2.286 88 I HA -0.103 4.068 4.170 0.002 0.000 0.245 88 I C 2.584 178.675 176.117 -0.044 0.000 1.104 88 I CA 1.112 62.411 61.300 -0.001 0.000 1.397 88 I CB -0.396 37.594 38.000 -0.017 0.000 1.072 88 I HN 0.278 nan 8.210 nan 0.000 0.417 89 S N 0.197 115.677 115.700 -0.366 0.000 2.382 89 S HA -0.171 4.300 4.470 0.002 0.000 0.228 89 S C 2.193 176.729 174.600 -0.107 0.000 1.027 89 S CA 1.605 59.595 58.200 -0.350 0.000 0.991 89 S CB -0.261 62.592 63.200 -0.578 0.000 0.823 89 S HN 0.349 nan 8.310 nan 0.000 0.469 90 S N 0.309 115.973 115.700 -0.060 0.000 2.383 90 S HA -0.072 4.399 4.470 0.002 0.000 0.227 90 S C 1.595 176.222 174.600 0.044 0.000 1.026 90 S CA 0.968 59.166 58.200 -0.004 0.000 0.981 90 S CB -0.421 62.788 63.200 0.014 0.000 0.818 90 S HN 0.653 nan 8.310 nan 0.000 0.472 91 Y N 2.156 122.464 120.300 0.012 0.000 2.128 91 Y HA -0.128 4.423 4.550 0.002 0.000 0.284 91 Y C 1.805 177.738 175.900 0.056 0.000 1.154 91 Y CA 1.478 59.617 58.100 0.064 0.000 1.149 91 Y CB -0.350 38.197 38.460 0.146 0.000 0.976 91 Y HN 0.157 nan 8.280 nan 0.000 0.505 92 L N -0.315 120.956 121.223 0.080 0.000 2.156 92 L HA -0.160 4.181 4.340 0.002 0.000 0.208 92 L C 1.916 178.728 176.870 -0.096 0.000 1.095 92 L CA 1.145 55.976 54.840 -0.015 0.000 0.770 92 L CB -0.492 41.631 42.059 0.107 0.000 0.914 92 L HN 0.177 nan 8.230 nan 0.000 0.439 93 D N -0.071 120.286 120.400 -0.070 0.000 2.144 93 D HA -0.170 4.471 4.640 0.002 0.000 0.200 93 D C 2.031 178.276 176.300 -0.091 0.000 0.978 93 D CA 0.904 54.867 54.000 -0.062 0.000 0.833 93 D CB 0.050 40.827 40.800 -0.039 0.000 0.961 93 D HN 0.142 nan 8.370 nan 0.000 0.470 94 E N 0.216 120.338 120.200 -0.131 0.000 2.333 94 E HA -0.031 4.320 4.350 0.002 0.000 0.198 94 E C 2.086 178.578 176.600 -0.181 0.000 1.007 94 E CA 0.088 56.401 56.400 -0.145 0.000 0.845 94 E CB -0.131 29.470 29.700 -0.165 0.000 0.766 94 E HN 0.284 nan 8.360 nan 0.000 0.507 95 L N -0.238 120.846 121.223 -0.231 0.000 2.093 95 L HA -0.164 4.177 4.340 0.002 0.000 0.208 95 L C 2.099 178.891 176.870 -0.130 0.000 1.085 95 L CA 1.491 56.199 54.840 -0.220 0.000 0.755 95 L CB -0.760 41.159 42.059 -0.233 0.000 0.904 95 L HN 0.200 nan 8.230 nan 0.000 0.435 96 T N -0.795 113.702 114.554 -0.095 0.000 2.720 96 T HA -0.233 4.118 4.350 0.002 0.000 0.268 96 T C 1.791 176.456 174.700 -0.059 0.000 1.037 96 T CA 1.669 63.731 62.100 -0.063 0.000 1.144 96 T CB -0.061 68.781 68.868 -0.044 0.000 0.864 96 T HN 0.200 nan 8.240 nan 0.000 0.444 97 E N 0.581 120.743 120.200 -0.063 0.000 2.112 97 E HA 0.051 4.402 4.350 0.002 0.000 0.190 97 E C 2.238 178.804 176.600 -0.057 0.000 0.979 97 E CA 1.041 57.410 56.400 -0.051 0.000 0.814 97 E CB -0.662 29.010 29.700 -0.047 0.000 0.762 97 E HN 0.446 nan 8.360 nan 0.000 0.460 98 G N -0.395 108.359 108.800 -0.076 0.000 2.650 98 G HA2 -0.071 3.891 3.960 0.002 0.000 0.214 98 G HA3 -0.071 3.891 3.960 0.002 0.000 0.214 98 G C 1.109 175.967 174.900 -0.070 0.000 1.136 98 G CA 0.210 45.265 45.100 -0.074 0.000 0.789 98 G HN 0.266 nan 8.290 nan 0.000 0.536 99 L N -0.236 120.944 121.223 -0.072 0.000 2.728 99 L HA 0.274 4.615 4.340 0.002 0.000 0.238 99 L C 2.478 179.314 176.870 -0.055 0.000 1.143 99 L CA -0.389 54.409 54.840 -0.069 0.000 0.937 99 L CB 0.128 42.140 42.059 -0.078 0.000 1.225 99 L HN 0.008 nan 8.230 nan 0.000 0.507 100 R N 0.820 121.292 120.500 -0.046 0.000 2.096 100 R HA -0.116 4.225 4.340 0.002 0.000 0.240 100 R C 0.136 176.414 176.300 -0.037 0.000 1.139 100 R CA 1.255 57.333 56.100 -0.036 0.000 0.952 100 R CB -0.163 30.119 30.300 -0.030 0.000 0.854 100 R HN 0.408 nan 8.270 nan 0.000 0.436 101 D N 0.966 121.342 120.400 -0.039 0.000 3.008 101 D HA 0.057 4.698 4.640 0.002 0.000 0.312 101 D C 1.393 177.664 176.300 -0.048 0.000 1.361 101 D CA 0.046 54.023 54.000 -0.039 0.000 0.858 101 D CB 0.808 41.590 40.800 -0.031 0.000 1.098 101 D HN 0.013 nan 8.370 nan 0.000 0.482 102 V N -1.369 118.509 119.914 -0.061 0.000 2.490 102 V HA -0.153 3.968 4.120 0.002 0.000 0.250 102 V C 2.415 178.463 176.094 -0.077 0.000 1.061 102 V CA 1.536 63.793 62.300 -0.073 0.000 1.064 102 V CB -0.760 31.007 31.823 -0.094 0.000 0.670 102 V HN 0.227 nan 8.190 nan 0.000 0.461 103 A N 0.281 123.051 122.820 -0.084 0.000 2.125 103 A HA -0.137 4.184 4.320 0.002 0.000 0.219 103 A C 1.625 179.178 177.584 -0.052 0.000 1.156 103 A CA 1.666 53.651 52.037 -0.086 0.000 0.671 103 A CB -0.536 18.408 19.000 -0.093 0.000 0.794 103 A HN 0.627 nan 8.150 nan 0.000 0.459 104 D N -0.142 120.235 120.400 -0.039 0.000 2.388 104 D HA 0.093 4.734 4.640 0.002 0.000 0.221 104 D C 0.811 177.101 176.300 -0.016 0.000 1.133 104 D CA 0.814 54.801 54.000 -0.022 0.000 0.831 104 D CB 0.158 40.945 40.800 -0.021 0.000 0.962 104 D HN 0.578 nan 8.370 nan 0.000 0.502 105 T N -2.631 111.910 114.554 -0.021 0.000 2.870 105 T HA 0.258 4.609 4.350 0.002 0.000 0.277 105 T C 0.923 175.623 174.700 0.000 0.000 1.000 105 T CA -0.656 61.434 62.100 -0.015 0.000 0.982 105 T CB 1.308 70.158 68.868 -0.030 0.000 1.249 105 T HN -0.276 nan 8.240 nan 0.000 0.589 106 L N 0.601 121.823 121.223 -0.002 0.000 2.554 106 L HA 0.313 4.654 4.340 0.002 0.000 0.226 106 L C 2.780 179.652 176.870 0.002 0.000 1.137 106 L CA 1.141 55.989 54.840 0.012 0.000 0.863 106 L CB -1.993 40.048 42.059 -0.030 0.000 0.985 106 L HN 0.960 nan 8.230 nan 0.000 0.451 107 A N 1.502 124.311 122.820 -0.019 0.000 1.884 107 A HA -0.183 4.138 4.320 0.002 0.000 0.219 107 A C -0.077 177.535 177.584 0.047 0.000 1.197 107 A CA 2.179 54.205 52.037 -0.019 0.000 0.637 107 A CB -1.905 17.058 19.000 -0.063 0.000 0.827 107 A HN 0.365 nan 8.150 nan 0.000 0.450 108 P HA -0.074 nan 4.420 nan 0.000 0.217 108 P C 1.611 179.014 177.300 0.172 0.000 1.150 108 P CA 1.451 64.616 63.100 0.108 0.000 0.832 108 P CB -0.293 31.412 31.700 0.008 0.000 0.787 109 V N 0.422 120.425 119.914 0.149 0.000 2.427 109 V HA -0.228 3.893 4.120 0.002 0.000 0.248 109 V C 2.770 179.039 176.094 0.292 0.000 1.051 109 V CA 1.816 64.236 62.300 0.199 0.000 1.048 109 V CB -1.405 30.555 31.823 0.227 0.000 0.666 109 V HN 0.130 nan 8.190 nan 0.000 0.456 110 Q N -1.161 118.795 119.800 0.259 0.000 2.119 110 Q HA -0.174 4.167 4.340 0.002 0.000 0.201 110 Q C 2.193 178.393 176.000 0.332 0.000 0.972 110 Q CA 1.669 57.629 55.803 0.262 0.000 0.847 110 Q CB -0.259 28.490 28.738 0.019 0.000 0.903 110 Q HN 0.598 nan 8.270 nan 0.000 0.433 111 F N 2.046 122.057 119.950 0.102 0.000 2.134 111 F HA -0.174 4.354 4.527 0.002 0.000 0.299 111 F C 1.830 177.693 175.800 0.105 0.000 1.097 111 F CA 1.495 59.548 58.000 0.088 0.000 1.264 111 F CB -0.144 38.899 39.000 0.071 0.000 1.001 111 F HN 0.055 nan 8.300 nan 0.000 0.479 112 E N -1.535 118.723 120.200 0.097 0.000 2.106 112 E HA -0.278 4.073 4.350 0.002 0.000 0.192 112 E C 2.098 178.708 176.600 0.016 0.000 0.984 112 E CA 1.370 57.759 56.400 -0.018 0.000 0.806 112 E CB -0.522 29.208 29.700 0.050 0.000 0.750 112 E HN 0.578 nan 8.360 nan 0.000 0.458 113 Y N 0.909 121.184 120.300 -0.041 0.000 2.181 113 Y HA -0.218 4.333 4.550 0.002 0.000 0.288 113 Y C 1.867 177.734 175.900 -0.055 0.000 1.146 113 Y CA 1.078 59.103 58.100 -0.124 0.000 1.164 113 Y CB -0.016 38.328 38.460 -0.193 0.000 0.982 113 Y HN -0.015 nan 8.280 nan 0.000 0.515 114 L N -0.720 120.544 121.223 0.067 0.000 2.156 114 L HA -0.122 4.220 4.340 0.002 0.000 0.208 114 L C 2.645 179.479 176.870 -0.060 0.000 1.095 114 L CA 1.152 55.997 54.840 0.008 0.000 0.770 114 L CB -1.567 40.586 42.059 0.157 0.000 0.914 114 L HN 0.268 nan 8.230 nan 0.000 0.439 115 V N -0.061 119.789 119.914 -0.108 0.000 2.490 115 V HA -0.258 3.863 4.120 0.002 0.000 0.250 115 V C 2.542 178.668 176.094 0.053 0.000 1.061 115 V CA 2.137 64.375 62.300 -0.103 0.000 1.064 115 V CB -0.333 31.331 31.823 -0.264 0.000 0.670 115 V HN 0.720 nan 8.190 nan 0.000 0.461 116 T N -2.132 112.396 114.554 -0.043 0.000 3.113 116 T HA 0.120 4.471 4.350 0.002 0.000 0.256 116 T C 1.684 176.268 174.700 -0.193 0.000 1.131 116 T CA 0.936 62.991 62.100 -0.075 0.000 1.074 116 T CB -0.175 68.600 68.868 -0.154 0.000 0.944 116 T HN 0.520 nan 8.240 nan 0.000 0.516 117 A N 1.709 124.447 122.820 -0.138 0.000 2.178 117 A HA 0.028 4.349 4.320 0.002 0.000 0.218 117 A C 2.101 179.638 177.584 -0.078 0.000 1.157 117 A CA 1.107 53.059 52.037 -0.142 0.000 0.689 117 A CB -1.252 17.693 19.000 -0.092 0.000 0.787 117 A HN 0.948 nan 8.150 nan 0.000 0.465 118 W N 0.976 122.213 121.300 -0.104 0.000 2.595 118 W HA -0.042 4.619 4.660 0.002 0.000 0.257 118 W C 1.006 177.485 176.519 -0.066 0.000 1.267 118 W CA 0.817 58.114 57.345 -0.081 0.000 1.300 118 W CB -0.363 29.049 29.460 -0.080 0.000 1.120 118 W HN 0.498 nan 8.180 nan 0.000 0.618 119 R N 1.013 120.918 120.500 -0.992 0.000 2.700 119 R HA 0.250 4.591 4.340 0.002 0.000 0.399 119 R C -0.359 175.653 176.300 -0.480 0.000 1.115 119 R CA -0.228 55.309 56.100 -0.938 0.000 1.058 119 R CB -0.662 28.777 30.300 -1.434 0.000 1.389 119 R HN -0.145 nan 8.270 nan 0.000 0.582 120 N N 1.344 119.853 118.700 -0.318 0.000 2.664 120 N HA -0.007 4.734 4.740 0.002 0.000 0.268 120 N C -0.226 175.208 175.510 -0.127 0.000 1.222 120 N CA -0.138 52.789 53.050 -0.204 0.000 0.805 120 N CB 2.004 40.364 38.487 -0.212 0.000 1.399 120 N HN 0.146 nan 8.380 nan 0.000 0.547 121 E N 1.931 122.078 120.200 -0.089 0.000 2.072 121 E HA -0.110 4.241 4.350 0.002 0.000 0.191 121 E C 1.189 177.781 176.600 -0.013 0.000 0.985 121 E CA 1.308 57.682 56.400 -0.044 0.000 0.801 121 E CB 0.175 29.857 29.700 -0.031 0.000 0.750 121 E HN 0.624 nan 8.360 nan 0.000 0.452 122 E N 0.771 120.965 120.200 -0.009 0.000 2.058 122 E HA -0.251 4.101 4.350 0.002 0.000 0.194 122 E C 2.217 178.847 176.600 0.051 0.000 0.997 122 E CA 1.294 57.708 56.400 0.024 0.000 0.801 122 E CB -0.221 29.489 29.700 0.017 0.000 0.746 122 E HN 0.226 nan 8.360 nan 0.000 0.450 123 R N 0.327 120.830 120.500 0.005 0.000 2.081 123 R HA -0.107 4.234 4.340 0.002 0.000 0.235 123 R C 2.709 179.048 176.300 0.065 0.000 1.131 123 R CA 1.467 57.574 56.100 0.012 0.000 0.960 123 R CB -0.176 30.029 30.300 -0.159 0.000 0.856 123 R HN 0.046 nan 8.270 nan 0.000 0.436 124 R N 0.419 120.924 120.500 0.009 0.000 2.081 124 R HA -0.169 4.172 4.340 0.002 0.000 0.235 124 R C 2.170 178.497 176.300 0.044 0.000 1.131 124 R CA 1.937 58.045 56.100 0.014 0.000 0.960 124 R CB -0.090 30.208 30.300 -0.004 0.000 0.856 124 R HN 0.402 nan 8.270 nan 0.000 0.436 125 Q N -0.989 118.849 119.800 0.063 0.000 2.084 125 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 125 Q C 1.866 177.934 176.000 0.114 0.000 0.978 125 Q CA 1.917 57.766 55.803 0.076 0.000 0.844 125 Q CB -0.266 28.517 28.738 0.074 0.000 0.898 125 Q HN 0.471 nan 8.270 nan 0.000 0.426 126 Y N 0.772 121.098 120.300 0.043 0.000 2.165 126 Y HA -0.265 4.286 4.550 0.002 0.000 0.286 126 Y C 1.725 177.673 175.900 0.080 0.000 1.155 126 Y CA 1.056 59.197 58.100 0.068 0.000 1.164 126 Y CB 0.009 38.518 38.460 0.083 0.000 0.978 126 Y HN 0.037 nan 8.280 nan 0.000 0.513 127 L N 0.887 122.096 121.223 -0.024 0.000 2.141 127 L HA -0.150 4.191 4.340 0.002 0.000 0.209 127 L C 2.466 179.305 176.870 -0.052 0.000 1.094 127 L CA 1.918 56.703 54.840 -0.091 0.000 0.763 127 L CB -1.051 41.019 42.059 0.018 0.000 0.908 127 L HN 0.386 nan 8.230 nan 0.000 0.437 128 E N -0.381 119.811 120.200 -0.013 0.000 2.106 128 E HA -0.208 4.143 4.350 0.002 0.000 0.192 128 E C 2.056 178.709 176.600 0.089 0.000 0.984 128 E CA 0.867 57.295 56.400 0.047 0.000 0.806 128 E CB 0.158 29.879 29.700 0.035 0.000 0.750 128 E HN 0.410 nan 8.360 nan 0.000 0.458 129 K N 0.007 120.414 120.400 0.011 0.000 2.057 129 K HA -0.102 4.220 4.320 0.002 0.000 0.207 129 K C 2.236 178.828 176.600 -0.013 0.000 1.049 129 K CA 0.891 57.182 56.287 0.006 0.000 0.931 129 K CB 0.029 32.524 32.500 -0.008 0.000 0.714 129 K HN -0.013 nan 8.250 nan 0.000 0.440 130 R N 0.085 120.520 120.500 -0.109 0.000 2.090 130 R HA -0.101 4.240 4.340 0.002 0.000 0.228 130 R C 2.075 178.425 176.300 0.083 0.000 1.110 130 R CA 1.150 57.206 56.100 -0.074 0.000 0.973 130 R CB -0.900 29.271 30.300 -0.215 0.000 0.869 130 R HN 0.376 nan 8.270 nan 0.000 0.440 131 Y N 2.254 122.541 120.300 -0.021 0.000 2.097 131 Y HA -0.281 4.270 4.550 0.002 0.000 0.282 131 Y C 1.767 177.732 175.900 0.109 0.000 1.152 131 Y CA 1.904 60.033 58.100 0.049 0.000 1.136 131 Y CB -0.054 38.419 38.460 0.022 0.000 0.975 131 Y HN 0.040 nan 8.280 nan 0.000 0.498 132 D N 0.191 120.680 120.400 0.148 0.000 2.123 132 D HA -0.208 4.433 4.640 0.002 0.000 0.196 132 D C 2.078 178.387 176.300 0.014 0.000 0.992 132 D CA 1.396 55.429 54.000 0.055 0.000 0.833 132 D CB -0.523 40.329 40.800 0.086 0.000 0.954 132 D HN 0.353 nan 8.370 nan 0.000 0.455 133 L N -0.192 121.055 121.223 0.040 0.000 2.046 133 L HA -0.090 4.251 4.340 0.002 0.000 0.208 133 L C 2.106 178.990 176.870 0.023 0.000 1.077 133 L CA 1.188 56.045 54.840 0.028 0.000 0.747 133 L CB -0.558 41.524 42.059 0.038 0.000 0.896 133 L HN -0.028 nan 8.230 nan 0.000 0.432 134 F N -1.027 118.885 119.950 -0.063 0.000 2.134 134 F HA -0.207 4.321 4.527 0.002 0.000 0.299 134 F C 2.165 177.926 175.800 -0.065 0.000 1.097 134 F CA 1.870 59.831 58.000 -0.064 0.000 1.264 134 F CB -0.466 38.475 39.000 -0.098 0.000 1.001 134 F HN -0.111 nan 8.300 nan 0.000 0.479 135 V N 0.697 120.539 119.914 -0.120 0.000 2.343 135 V HA -0.318 3.803 4.120 0.002 0.000 0.247 135 V C 2.425 178.417 176.094 -0.170 0.000 1.051 135 V CA 2.314 64.512 62.300 -0.169 0.000 1.036 135 V CB -0.816 30.913 31.823 -0.155 0.000 0.654 135 V HN 0.485 nan 8.190 nan 0.000 0.451 136 E N 0.068 120.194 120.200 -0.124 0.000 2.031 136 E HA -0.234 4.118 4.350 0.002 0.000 0.193 136 E C 2.516 179.037 176.600 -0.132 0.000 0.994 136 E CA 1.170 57.513 56.400 -0.094 0.000 0.800 136 E CB -0.043 29.625 29.700 -0.053 0.000 0.752 136 E HN 0.407 nan 8.360 nan 0.000 0.447 137 R N -0.301 120.098 120.500 -0.169 0.000 2.081 137 R HA -0.130 4.212 4.340 0.002 0.000 0.235 137 R C 2.314 178.467 176.300 -0.246 0.000 1.131 137 R CA 1.092 57.085 56.100 -0.178 0.000 0.960 137 R CB -0.744 29.468 30.300 -0.147 0.000 0.856 137 R HN 0.297 nan 8.270 nan 0.000 0.436 138 F N 1.668 121.269 119.950 -0.581 0.000 2.206 138 F HA -0.093 4.435 4.527 0.002 0.000 0.298 138 F C 2.353 177.945 175.800 -0.347 0.000 1.090 138 F CA 1.119 58.759 58.000 -0.601 0.000 1.323 138 F CB -0.070 38.305 39.000 -1.042 0.000 1.028 138 F HN -0.110 nan 8.300 nan 0.000 0.492 139 S N 0.198 115.803 115.700 -0.158 0.000 2.383 139 S HA -0.223 4.248 4.470 0.002 0.000 0.229 139 S C 2.157 176.665 174.600 -0.154 0.000 1.030 139 S CA 1.259 59.387 58.200 -0.120 0.000 1.002 139 S CB -0.415 62.749 63.200 -0.059 0.000 0.829 139 S HN 0.370 nan 8.310 nan 0.000 0.467 140 R N 0.531 120.936 120.500 -0.159 0.000 2.092 140 R HA -0.046 4.296 4.340 0.002 0.000 0.231 140 R C 2.309 178.512 176.300 -0.161 0.000 1.119 140 R CA 1.036 57.057 56.100 -0.132 0.000 0.970 140 R CB -0.390 29.844 30.300 -0.111 0.000 0.864 140 R HN 0.354 nan 8.270 nan 0.000 0.440 141 L N 1.240 122.310 121.223 -0.253 0.000 2.017 141 L HA -0.140 4.201 4.340 0.002 0.000 0.208 141 L C 2.055 178.794 176.870 -0.220 0.000 1.073 141 L CA 1.635 56.308 54.840 -0.279 0.000 0.745 141 L CB -0.405 41.386 42.059 -0.448 0.000 0.894 141 L HN 0.197 nan 8.230 nan 0.000 0.432 142 L N -0.891 120.158 121.223 -0.291 0.000 2.083 142 L HA -0.229 4.112 4.340 0.002 0.000 0.209 142 L C 2.641 179.548 176.870 0.061 0.000 1.083 142 L CA 1.446 56.237 54.840 -0.083 0.000 0.752 142 L CB -0.629 41.325 42.059 -0.175 0.000 0.899 142 L HN 0.398 nan 8.230 nan 0.000 0.433 143 Q N 0.847 120.630 119.800 -0.028 0.000 2.124 143 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 143 Q C 2.110 178.094 176.000 -0.027 0.000 0.977 143 Q CA 1.714 57.509 55.803 -0.013 0.000 0.850 143 Q CB -0.115 28.601 28.738 -0.037 0.000 0.901 143 Q HN 0.300 nan 8.270 nan 0.000 0.429 144 K N -1.046 119.322 120.400 -0.055 0.000 2.063 144 K HA -0.136 4.185 4.320 0.002 0.000 0.208 144 K C 1.909 178.445 176.600 -0.106 0.000 1.048 144 K CA 1.526 57.767 56.287 -0.076 0.000 0.928 144 K CB -0.687 31.760 32.500 -0.088 0.000 0.713 144 K HN 0.358 nan 8.250 nan 0.000 0.442 145 G N 1.357 110.095 108.800 -0.103 0.000 2.440 145 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 145 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 145 G C 1.500 176.193 174.900 -0.344 0.000 1.154 145 G CA 1.063 45.941 45.100 -0.369 0.000 0.767 145 G HN 0.302 nan 8.290 nan 0.000 0.552 146 I N 0.981 121.518 120.570 -0.055 0.000 2.226 146 I HA -0.125 4.047 4.170 0.002 0.000 0.245 146 I C 2.145 178.218 176.117 -0.074 0.000 1.100 146 I CA 1.159 62.445 61.300 -0.025 0.000 1.374 146 I CB -0.209 37.815 38.000 0.040 0.000 1.057 146 I HN 0.027 nan 8.210 nan 0.000 0.413 147 D N 0.569 120.926 120.400 -0.073 0.000 2.218 147 D HA -0.176 4.465 4.640 0.002 0.000 0.204 147 D C 1.965 178.212 176.300 -0.089 0.000 0.976 147 D CA 1.124 55.082 54.000 -0.070 0.000 0.853 147 D CB -0.192 40.570 40.800 -0.062 0.000 0.939 147 D HN 0.469 nan 8.370 nan 0.000 0.481 148 Q N -0.756 118.967 119.800 -0.128 0.000 2.360 148 Q HA 0.257 4.598 4.340 0.002 0.000 0.202 148 Q C 0.951 176.861 176.000 -0.149 0.000 0.915 148 Q CA 0.377 56.099 55.803 -0.135 0.000 0.943 148 Q CB 0.816 29.460 28.738 -0.156 0.000 1.064 148 Q HN 0.259 nan 8.270 nan 0.000 0.511 149 G N 1.327 110.036 108.800 -0.152 0.000 2.136 149 G HA2 -0.305 3.656 3.960 0.002 0.000 0.242 149 G HA3 -0.305 3.656 3.960 0.002 0.000 0.242 149 G C 0.511 175.300 174.900 -0.185 0.000 0.989 149 G CA 0.519 45.539 45.100 -0.133 0.000 0.682 149 G HN 0.456 nan 8.290 nan 0.000 0.522 150 E N -1.278 118.715 120.200 -0.344 0.000 2.122 150 E HA 0.207 4.558 4.350 0.002 0.000 0.190 150 E C 0.226 176.628 176.600 -0.330 0.000 0.977 150 E CA 0.631 56.729 56.400 -0.503 0.000 0.820 150 E CB 0.195 29.294 29.700 -1.001 0.000 0.770 150 E HN 0.485 nan 8.360 nan 0.000 0.462 151 F N 0.189 120.092 119.950 -0.077 0.000 2.563 151 F HA 0.401 4.929 4.527 0.002 0.000 0.316 151 F C -0.034 175.718 175.800 -0.079 0.000 1.076 151 F CA -1.140 56.804 58.000 -0.093 0.000 0.921 151 F CB 1.562 40.517 39.000 -0.076 0.000 1.209 151 F HN -0.294 nan 8.300 nan 0.000 0.462 152 Q N 2.591 122.463 119.800 0.119 0.000 3.244 152 Q HA 0.310 4.651 4.340 0.002 0.000 0.249 152 Q C -2.642 173.360 176.000 0.003 0.000 0.951 152 Q CA -1.873 53.953 55.803 0.039 0.000 0.740 152 Q CB 1.802 30.542 28.738 0.005 0.000 1.334 152 Q HN 0.224 nan 8.270 nan 0.000 0.448 153 P HA -0.062 nan 4.420 nan 0.000 0.269 153 P C 0.560 177.833 177.300 -0.045 0.000 1.209 153 P CA 0.053 63.121 63.100 -0.053 0.000 0.776 153 P CB 0.859 32.530 31.700 -0.049 0.000 0.876 154 V N -0.915 118.961 119.914 -0.064 0.000 3.621 154 V HA 0.251 4.372 4.120 0.002 0.000 0.285 154 V C 0.342 176.415 176.094 -0.035 0.000 1.346 154 V CA 0.621 62.892 62.300 -0.047 0.000 1.104 154 V CB -0.813 30.976 31.823 -0.056 0.000 0.913 154 V HN 0.384 nan 8.190 nan 0.000 0.432 155 Q N 0.305 120.085 119.800 -0.034 0.000 2.484 155 Q HA 0.533 4.874 4.340 0.002 0.000 0.285 155 Q C -2.876 173.128 176.000 0.007 0.000 1.097 155 Q CA -2.188 53.611 55.803 -0.007 0.000 0.802 155 Q CB 2.383 31.125 28.738 0.005 0.000 1.444 155 Q HN 0.130 nan 8.270 nan 0.000 0.429 156 P HA 0.002 nan 4.420 nan 0.000 0.267 156 P C 0.331 177.658 177.300 0.045 0.000 1.200 156 P CA 0.214 63.332 63.100 0.030 0.000 0.772 156 P CB 0.573 32.295 31.700 0.038 0.000 0.855 157 L N 1.771 123.015 121.223 0.034 0.000 2.083 157 L HA -0.235 4.106 4.340 0.002 0.000 0.209 157 L C 2.267 179.185 176.870 0.080 0.000 1.083 157 L CA 2.026 56.892 54.840 0.043 0.000 0.752 157 L CB -1.023 41.043 42.059 0.012 0.000 0.899 157 L HN 0.450 nan 8.230 nan 0.000 0.433 158 A N -0.300 122.558 122.820 0.065 0.000 1.933 158 A HA -0.173 4.148 4.320 0.002 0.000 0.218 158 A C 2.364 180.017 177.584 0.115 0.000 1.175 158 A CA 2.199 54.279 52.037 0.072 0.000 0.628 158 A CB -0.791 18.240 19.000 0.052 0.000 0.814 158 A HN 0.380 nan 8.150 nan 0.000 0.444 159 T N 0.407 115.033 114.554 0.121 0.000 2.708 159 T HA -0.090 4.261 4.350 0.002 0.000 0.266 159 T C 1.790 176.632 174.700 0.236 0.000 1.037 159 T CA 1.533 63.728 62.100 0.158 0.000 1.146 159 T CB -0.418 68.521 68.868 0.117 0.000 0.865 159 T HN 0.433 nan 8.240 nan 0.000 0.435 160 I N 1.461 122.173 120.570 0.236 0.000 2.208 160 I HA -0.200 3.971 4.170 0.002 0.000 0.245 160 I C 2.923 179.294 176.117 0.424 0.000 1.097 160 I CA 1.175 62.689 61.300 0.357 0.000 1.363 160 I CB -0.502 37.645 38.000 0.245 0.000 1.051 160 I HN 0.190 nan 8.210 nan 0.000 0.413 161 A N 0.846 123.866 122.820 0.332 0.000 1.902 161 A HA -0.237 4.084 4.320 0.002 0.000 0.217 161 A C 2.320 180.079 177.584 0.292 0.000 1.181 161 A CA 1.789 54.005 52.037 0.298 0.000 0.623 161 A CB -0.460 18.665 19.000 0.209 0.000 0.818 161 A HN 0.341 nan 8.150 nan 0.000 0.443 162 K N -1.775 118.766 120.400 0.235 0.000 2.057 162 K HA -0.057 4.264 4.320 0.002 0.000 0.206 162 K C 1.766 178.494 176.600 0.215 0.000 1.050 162 K CA 1.414 57.821 56.287 0.201 0.000 0.935 162 K CB -0.306 32.327 32.500 0.221 0.000 0.715 162 K HN 0.457 nan 8.250 nan 0.000 0.439 163 F N 0.814 120.831 119.950 0.111 0.000 2.134 163 F HA -0.190 4.338 4.527 0.002 0.000 0.299 163 F C 1.980 177.783 175.800 0.005 0.000 1.097 163 F CA 1.161 59.169 58.000 0.013 0.000 1.264 163 F CB -0.255 38.712 39.000 -0.055 0.000 1.001 163 F HN -0.048 nan 8.300 nan 0.000 0.479 164 F N -0.030 119.985 119.950 0.109 0.000 2.126 164 F HA -0.218 4.310 4.527 0.002 0.000 0.299 164 F C 2.070 177.746 175.800 -0.207 0.000 1.096 164 F CA 1.543 59.521 58.000 -0.037 0.000 1.255 164 F CB -0.647 38.261 39.000 -0.154 0.000 0.997 164 F HN 0.023 nan 8.300 nan 0.000 0.479 165 L N 0.888 122.073 121.223 -0.062 0.000 2.046 165 L HA -0.174 4.167 4.340 0.002 0.000 0.208 165 L C 1.154 177.835 176.870 -0.316 0.000 1.077 165 L CA 1.350 55.997 54.840 -0.323 0.000 0.747 165 L CB -1.165 40.683 42.059 -0.350 0.000 0.896 165 L HN 0.071 nan 8.230 nan 0.000 0.432 169 D N 1.080 121.308 120.400 -0.288 0.000 2.178 169 D HA 0.069 4.710 4.640 0.002 0.000 0.202 169 D C 1.704 177.852 176.300 -0.255 0.000 0.974 169 D CA 1.492 55.336 54.000 -0.260 0.000 0.841 169 D CB -0.599 40.064 40.800 -0.228 0.000 0.953 169 D HN 0.523 nan 8.370 nan 0.000 0.478 170 G N 0.691 109.357 108.800 -0.224 0.000 2.402 170 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 170 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 170 G C 1.769 176.588 174.900 -0.134 0.000 1.162 170 G CA 0.204 45.201 45.100 -0.171 0.000 0.777 170 G HN 0.259 nan 8.290 nan 0.000 0.539 171 I N 0.500 120.981 120.570 -0.148 0.000 2.226 171 I HA -0.139 4.033 4.170 0.002 0.000 0.245 171 I C 2.639 178.692 176.117 -0.107 0.000 1.100 171 I CA 0.834 62.068 61.300 -0.109 0.000 1.374 171 I CB -0.200 37.726 38.000 -0.122 0.000 1.057 171 I HN 0.147 nan 8.210 nan 0.000 0.413 172 I N 0.308 120.788 120.570 -0.150 0.000 2.226 172 I HA -0.312 3.859 4.170 0.002 0.000 0.245 172 I C 2.611 178.628 176.117 -0.166 0.000 1.100 172 I CA 1.473 62.677 61.300 -0.160 0.000 1.374 172 I CB -0.384 37.501 38.000 -0.192 0.000 1.057 172 I HN 0.280 nan 8.210 nan 0.000 0.413 173 Q N 0.437 120.120 119.800 -0.196 0.000 2.084 173 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 173 Q C 2.071 178.100 176.000 0.049 0.000 0.978 173 Q CA 1.601 57.343 55.803 -0.102 0.000 0.844 173 Q CB -0.240 28.398 28.738 -0.167 0.000 0.898 173 Q HN 0.523 nan 8.270 nan 0.000 0.426 174 N N -0.121 118.593 118.700 0.024 0.000 2.104 174 N HA -0.173 4.568 4.740 0.002 0.000 0.190 174 N C 1.702 177.257 175.510 0.074 0.000 1.024 174 N CA 1.034 54.159 53.050 0.125 0.000 0.853 174 N CB -0.065 38.522 38.487 0.166 0.000 1.008 174 N HN 0.212 nan 8.380 nan 0.000 0.424 175 A N 0.948 123.769 122.820 0.001 0.000 2.015 175 A HA -0.097 4.224 4.320 0.002 0.000 0.219 175 A C 2.047 179.575 177.584 -0.093 0.000 1.163 175 A CA 0.788 52.810 52.037 -0.026 0.000 0.646 175 A CB -0.350 18.619 19.000 -0.051 0.000 0.806 175 A HN 0.242 nan 8.150 nan 0.000 0.448 176 L N -1.823 119.299 121.223 -0.169 0.000 2.068 176 L HA 0.022 4.363 4.340 0.002 0.000 0.204 176 L C 2.042 178.627 176.870 -0.474 0.000 1.076 176 L CA 1.827 56.467 54.840 -0.333 0.000 0.753 176 L CB -0.811 40.971 42.059 -0.460 0.000 0.910 176 L HN 0.449 nan 8.230 nan 0.000 0.439 177 Y N -1.877 118.182 120.300 -0.401 0.000 2.490 177 Y HA 0.183 4.734 4.550 0.002 0.000 0.285 177 Y C 0.335 175.800 175.900 -0.724 0.000 1.117 177 Y CA 0.033 57.734 58.100 -0.665 0.000 1.262 177 Y CB 0.062 37.925 38.460 -0.996 0.000 1.043 177 Y HN -0.010 nan 8.280 nan 0.000 0.553 178 F N -0.443 119.566 119.950 0.099 0.000 2.603 178 F HA 0.304 4.832 4.527 0.002 0.000 0.317 178 F C -0.055 175.756 175.800 0.018 0.000 1.066 178 F CA -2.008 56.026 58.000 0.056 0.000 0.941 178 F CB 0.923 39.953 39.000 0.051 0.000 1.291 178 F HN -0.154 nan 8.300 nan 0.000 0.472 179 D N -0.249 120.285 120.400 0.224 0.000 2.352 179 D HA 0.000 4.642 4.640 0.002 0.000 0.238 179 D C 0.916 177.276 176.300 0.100 0.000 1.286 179 D CA -0.218 53.849 54.000 0.112 0.000 0.923 179 D CB 0.627 41.474 40.800 0.079 0.000 1.146 179 D HN 0.769 nan 8.370 nan 0.000 0.471 180 E N -0.718 119.514 120.200 0.054 0.000 2.058 180 E HA -0.296 4.055 4.350 0.002 0.000 0.194 180 E C 1.705 178.325 176.600 0.033 0.000 0.997 180 E CA 1.160 57.582 56.400 0.037 0.000 0.801 180 E CB 0.023 29.733 29.700 0.017 0.000 0.746 180 E HN 0.616 nan 8.360 nan 0.000 0.450 181 E N 0.395 120.609 120.200 0.023 0.000 2.106 181 E HA -0.218 4.133 4.350 0.002 0.000 0.192 181 E C 2.013 178.612 176.600 -0.001 0.000 0.984 181 E CA 0.997 57.402 56.400 0.008 0.000 0.806 181 E CB 0.039 29.740 29.700 0.000 0.000 0.750 181 E HN 0.095 nan 8.360 nan 0.000 0.458 182 K N -0.028 120.374 120.400 0.002 0.000 2.103 182 K HA -0.043 4.278 4.320 0.002 0.000 0.204 182 K C 1.985 178.569 176.600 -0.025 0.000 1.052 182 K CA 0.964 57.217 56.287 -0.057 0.000 0.945 182 K CB -0.074 32.364 32.500 -0.103 0.000 0.722 182 K HN 0.070 nan 8.250 nan 0.000 0.443 183 A N 1.098 123.981 122.820 0.105 0.000 1.972 183 A HA -0.171 4.151 4.320 0.002 0.000 0.219 183 A C 0.672 178.300 177.584 0.073 0.000 1.169 183 A CA 1.586 53.730 52.037 0.179 0.000 0.635 183 A CB -0.426 18.681 19.000 0.177 0.000 0.810 183 A HN 0.620 nan 8.150 nan 0.000 0.446 184 D N -1.696 118.724 120.400 0.033 0.000 2.686 184 D HA -0.133 4.508 4.640 0.002 0.000 0.235 184 D C 0.715 177.020 176.300 0.008 0.000 1.160 184 D CA 0.766 54.772 54.000 0.011 0.000 0.645 184 D CB -1.549 39.249 40.800 -0.003 0.000 1.039 184 D HN 0.157 nan 8.370 nan 0.000 0.423 185 V N -0.033 119.885 119.914 0.006 0.000 2.332 185 V HA -0.266 3.855 4.120 0.002 0.000 0.248 185 V C 2.508 178.591 176.094 -0.018 0.000 1.055 185 V CA 2.253 64.545 62.300 -0.013 0.000 1.038 185 V CB -0.514 31.294 31.823 -0.026 0.000 0.651 185 V HN 0.512 nan 8.190 nan 0.000 0.450 186 S N 0.035 115.728 115.700 -0.012 0.000 2.368 186 S HA -0.125 4.346 4.470 0.002 0.000 0.225 186 S C 2.033 176.635 174.600 0.003 0.000 1.030 186 S CA 1.698 59.893 58.200 -0.008 0.000 0.999 186 S CB -0.499 62.699 63.200 -0.005 0.000 0.844 186 S HN 0.661 nan 8.310 nan 0.000 0.459 187 G N 1.217 110.020 108.800 0.006 0.000 2.403 187 G HA2 -0.031 3.930 3.960 0.002 0.000 0.216 187 G HA3 -0.031 3.930 3.960 0.002 0.000 0.216 187 G C 1.400 176.310 174.900 0.018 0.000 1.154 187 G CA 0.610 45.718 45.100 0.014 0.000 0.784 187 G HN 0.507 nan 8.290 nan 0.000 0.538 188 L N 0.697 121.923 121.223 0.005 0.000 2.083 188 L HA -0.051 4.290 4.340 0.002 0.000 0.209 188 L C 3.366 180.239 176.870 0.005 0.000 1.083 188 L CA 1.001 55.840 54.840 -0.001 0.000 0.752 188 L CB -0.376 41.670 42.059 -0.023 0.000 0.899 188 L HN 0.300 nan 8.230 nan 0.000 0.433 189 A N -0.502 122.318 122.820 -0.001 0.000 1.930 189 A HA -0.160 4.161 4.320 0.002 0.000 0.217 189 A C 2.208 179.826 177.584 0.055 0.000 1.175 189 A CA 1.242 53.286 52.037 0.011 0.000 0.627 189 A CB -0.264 18.727 19.000 -0.014 0.000 0.815 189 A HN 0.299 nan 8.150 nan 0.000 0.443 190 E N 0.230 120.462 120.200 0.054 0.000 2.106 190 E HA -0.086 4.265 4.350 0.002 0.000 0.192 190 E C 2.308 178.975 176.600 0.112 0.000 0.984 190 E CA 1.246 57.695 56.400 0.081 0.000 0.806 190 E CB -0.466 29.271 29.700 0.063 0.000 0.750 190 E HN 0.535 nan 8.360 nan 0.000 0.458 191 S N 0.719 116.478 115.700 0.097 0.000 2.368 191 S HA -0.106 4.366 4.470 0.002 0.000 0.224 191 S C 2.031 176.745 174.600 0.189 0.000 1.029 191 S CA 1.006 59.280 58.200 0.124 0.000 0.988 191 S CB -0.111 63.141 63.200 0.087 0.000 0.838 191 S HN 0.401 nan 8.310 nan 0.000 0.462 192 A N 1.396 124.316 122.820 0.166 0.000 1.902 192 A HA -0.112 4.209 4.320 0.002 0.000 0.217 192 A C 2.028 179.818 177.584 0.344 0.000 1.181 192 A CA 1.583 53.765 52.037 0.242 0.000 0.623 192 A CB -0.433 18.640 19.000 0.121 0.000 0.818 192 A HN 0.423 nan 8.150 nan 0.000 0.443 193 K N -0.989 119.573 120.400 0.270 0.000 2.097 193 K HA -0.101 4.220 4.320 0.002 0.000 0.205 193 K C 1.898 178.727 176.600 0.381 0.000 1.050 193 K CA 1.302 57.785 56.287 0.327 0.000 0.938 193 K CB -0.234 32.405 32.500 0.232 0.000 0.718 193 K HN 0.382 nan 8.250 nan 0.000 0.442 194 L N 0.493 121.883 121.223 0.278 0.000 2.027 194 L HA -0.184 4.157 4.340 0.002 0.000 0.206 194 L C 2.120 179.113 176.870 0.205 0.000 1.074 194 L CA 1.669 56.638 54.840 0.215 0.000 0.745 194 L CB -0.823 41.337 42.059 0.168 0.000 0.898 194 L HN 0.228 nan 8.230 nan 0.000 0.433 195 Y N -0.238 120.162 120.300 0.167 0.000 2.097 195 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 195 Y C 2.183 178.171 175.900 0.147 0.000 1.152 195 Y CA 2.177 60.363 58.100 0.144 0.000 1.136 195 Y CB -0.485 38.105 38.460 0.216 0.000 0.975 195 Y HN 0.194 nan 8.280 nan 0.000 0.498 196 L N 0.484 121.760 121.223 0.089 0.000 2.046 196 L HA -0.229 4.112 4.340 0.002 0.000 0.208 196 L C 2.679 179.495 176.870 -0.089 0.000 1.077 196 L CA 2.002 56.859 54.840 0.028 0.000 0.747 196 L CB -0.615 41.727 42.059 0.472 0.000 0.896 196 L HN 0.203 nan 8.230 nan 0.000 0.432 197 K N -0.458 119.947 120.400 0.008 0.000 2.097 197 K HA -0.166 4.155 4.320 0.002 0.000 0.206 197 K C 1.945 178.376 176.600 -0.282 0.000 1.049 197 K CA 1.836 57.921 56.287 -0.336 0.000 0.933 197 K CB 0.009 32.408 32.500 -0.168 0.000 0.717 197 K HN 0.226 nan 8.250 nan 0.000 0.442 198 T N 0.266 114.699 114.554 -0.202 0.000 2.732 198 T HA -0.096 4.255 4.350 0.002 0.000 0.261 198 T C 1.732 176.286 174.700 -0.244 0.000 1.040 198 T CA 1.150 63.140 62.100 -0.184 0.000 1.145 198 T CB -0.172 68.626 68.868 -0.116 0.000 0.866 198 T HN 0.057 nan 8.240 nan 0.000 0.427 199 V N 1.132 120.811 119.914 -0.392 0.000 2.626 199 V HA 0.042 4.163 4.120 0.002 0.000 0.252 199 V C 1.896 177.814 176.094 -0.293 0.000 1.067 199 V CA 1.394 63.465 62.300 -0.382 0.000 1.081 199 V CB -0.380 31.056 31.823 -0.645 0.000 0.686 199 V HN 0.451 nan 8.190 nan 0.000 0.468 200 L N -0.734 120.284 121.223 -0.342 0.000 2.567 200 L HA 0.193 4.534 4.340 0.002 0.000 0.225 200 L C 1.142 177.903 176.870 -0.182 0.000 1.119 200 L CA 0.237 54.868 54.840 -0.347 0.000 0.871 200 L CB -0.174 41.443 42.059 -0.737 0.000 1.036 200 L HN 0.344 nan 8.230 nan 0.000 0.459 201 Q N -0.116 119.574 119.800 -0.184 0.000 2.434 201 Q HA -0.212 4.129 4.340 0.002 0.000 0.299 201 Q C 0.332 176.259 176.000 -0.122 0.000 1.286 201 Q CA 0.398 56.122 55.803 -0.131 0.000 0.872 201 Q CB -1.451 27.243 28.738 -0.074 0.000 1.193 201 Q HN 0.521 nan 8.270 nan 0.000 0.466 202 A N 1.659 124.335 122.820 -0.240 0.000 2.409 202 A HA 0.290 4.611 4.320 0.002 0.000 0.262 202 A C 0.736 178.101 177.584 -0.365 0.000 1.113 202 A CA 0.244 52.102 52.037 -0.299 0.000 0.790 202 A CB 0.275 18.803 19.000 -0.787 0.000 1.046 202 A HN 0.381 nan 8.150 nan 0.000 0.496 203 D N 1.459 121.713 120.400 -0.243 0.000 2.501 203 D HA 0.050 4.691 4.640 0.002 0.000 0.224 203 D C 0.223 176.449 176.300 -0.124 0.000 1.202 203 D CA -0.183 53.717 54.000 -0.167 0.000 0.829 203 D CB -0.035 40.705 40.800 -0.100 0.000 1.023 203 D HN 0.601 nan 8.370 nan 0.000 0.499 204 E N 0.564 120.665 120.200 -0.165 0.000 2.229 204 E HA 0.397 4.748 4.350 0.002 0.000 0.283 204 E C -0.669 175.993 176.600 0.104 0.000 1.030 204 E CA -0.344 56.059 56.400 0.005 0.000 0.836 204 E CB 0.706 30.489 29.700 0.137 0.000 1.068 204 E HN -0.056 nan 8.360 nan 0.000 0.401 205 K N 0.000 120.465 120.400 0.109 0.000 2.780 205 K HA 0.000 4.321 4.320 0.002 0.000 0.191 205 K CA 0.000 56.365 56.287 0.131 0.000 0.838 205 K CB 0.000 32.555 32.500 0.092 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543