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 1uej_1_B DATA FIRST_RESID 18 DATA SEQUENCE GEPFLIGVSG GTASGKSSVC AKIVQLLGQX XXXXXQKQVV ILSQDSFYRV DATA SEQUENCE LTSEQKAKAL KGQFNFDHPD AFDNELILKT LKEITEGKTV QIPVYDFVSH DATA SEQUENCE SRKEETVTVY PADVVLFEGI LAFYSQEVRD LFQMKLFVDT DADTRLSRRV DATA SEQUENCE LRDISERGRD LEQILSQYIT FVKPAFEEFC LPTKKYADVI IPRGADNLVA DATA SEQUENCE INLIVQHIQD ILN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 18 G C 0.000 174.926 174.900 0.043 0.000 0.946 18 G CA 0.000 45.119 45.100 0.032 0.000 0.502 19 E N 1.978 122.209 120.200 0.052 0.000 2.113 19 E HA 0.732 5.085 4.350 0.005 0.000 0.273 19 E C -2.372 174.288 176.600 0.100 0.000 0.924 19 E CA -1.855 54.585 56.400 0.066 0.000 0.764 19 E CB 1.243 30.980 29.700 0.062 0.000 1.104 19 E HN 0.221 nan 8.360 nan 0.000 0.406 20 P HA 0.177 nan 4.420 nan 0.000 0.268 20 P C -0.809 176.609 177.300 0.196 0.000 1.204 20 P CA -0.292 62.892 63.100 0.139 0.000 0.768 20 P CB 0.371 32.137 31.700 0.110 0.000 0.842 21 F N 3.755 123.739 119.950 0.057 0.000 2.368 21 F HA 0.281 4.810 4.527 0.003 0.000 0.362 21 F C 0.037 175.898 175.800 0.102 0.000 1.137 21 F CA -0.722 57.318 58.000 0.066 0.000 1.161 21 F CB 0.139 39.170 39.000 0.052 0.000 1.265 21 F HN 0.159 nan 8.300 nan 0.000 0.530 22 L N 7.283 128.406 121.223 -0.167 0.000 2.319 22 L HA 0.360 4.702 4.340 0.005 0.000 0.280 22 L C -0.426 176.369 176.870 -0.124 0.000 1.099 22 L CA -0.203 54.611 54.840 -0.042 0.000 0.828 22 L CB 0.763 42.858 42.059 0.060 0.000 1.150 22 L HN 0.497 nan 8.230 nan 0.000 0.442 23 I N 3.364 123.944 120.570 0.016 0.000 2.418 23 I HA 0.351 4.524 4.170 0.005 0.000 0.287 23 I C 0.488 176.527 176.117 -0.130 0.000 1.008 23 I CA -0.449 60.827 61.300 -0.040 0.000 1.104 23 I CB 1.858 39.875 38.000 0.029 0.000 1.264 23 I HN 0.552 nan 8.210 nan 0.000 0.438 24 G N 5.408 113.914 108.800 -0.490 0.000 2.367 24 G HA2 0.620 4.583 3.960 0.005 0.000 0.314 24 G HA3 0.620 4.583 3.960 0.005 0.000 0.314 24 G C -0.848 173.956 174.900 -0.159 0.000 1.130 24 G CA -0.304 44.255 45.100 -0.901 0.000 0.864 24 G HN 0.342 nan 8.290 nan 0.000 0.486 25 V N 0.839 120.633 119.914 -0.200 0.000 2.638 25 V HA 0.718 4.841 4.120 0.005 0.000 0.306 25 V C -0.014 175.799 176.094 -0.468 0.000 1.052 25 V CA -0.666 61.525 62.300 -0.182 0.000 0.885 25 V CB 1.513 33.252 31.823 -0.141 0.000 0.999 25 V HN 0.861 nan 8.190 nan 0.000 0.424 26 S N 2.010 117.322 115.700 -0.648 0.000 2.732 26 S HA 1.023 5.496 4.470 0.005 0.000 0.293 26 S C -0.291 173.742 174.600 -0.945 0.000 1.159 26 S CA 0.225 57.946 58.200 -0.799 0.000 0.847 26 S CB 2.104 64.625 63.200 -1.132 0.000 1.169 26 S HN 1.751 nan 8.310 nan 0.000 0.501 27 G N -0.341 107.918 108.800 -0.900 0.000 2.336 27 G HA2 0.440 4.403 3.960 0.005 0.000 0.300 27 G HA3 0.440 4.403 3.960 0.005 0.000 0.300 27 G C -0.201 174.582 174.900 -0.194 0.000 1.375 27 G CA -0.162 44.357 45.100 -0.968 0.000 0.885 27 G HN 1.038 nan 8.290 nan 0.000 0.599 28 G N -1.192 107.644 108.800 0.059 0.000 2.653 28 G HA2 0.549 4.512 3.960 0.005 0.000 0.265 28 G HA3 0.549 4.512 3.960 0.005 0.000 0.265 28 G C 0.635 175.489 174.900 -0.077 0.000 1.237 28 G CA 0.784 45.885 45.100 0.003 0.000 0.946 28 G HN 1.351 nan 8.290 nan 0.000 0.522 29 T N -0.936 113.588 114.554 -0.049 0.000 2.928 29 T HA 0.356 4.709 4.350 0.005 0.000 0.305 29 T C 1.281 175.940 174.700 -0.067 0.000 1.035 29 T CA 1.385 63.473 62.100 -0.019 0.000 1.145 29 T CB -0.084 68.816 68.868 0.053 0.000 0.963 29 T HN 2.134 nan 8.240 nan 0.000 0.545 30 A N 3.300 126.078 122.820 -0.070 0.000 2.826 30 A HA -0.180 4.143 4.320 0.005 0.000 0.274 30 A C 1.656 179.189 177.584 -0.086 0.000 1.443 30 A CA 1.481 53.470 52.037 -0.080 0.000 0.833 30 A CB -2.525 16.425 19.000 -0.083 0.000 1.023 30 A HN 1.653 nan 8.150 nan 0.000 0.600 31 S N -2.047 113.594 115.700 -0.098 0.000 2.528 31 S HA 0.421 4.893 4.470 0.005 0.000 0.219 31 S C 1.990 176.541 174.600 -0.082 0.000 0.985 31 S CA 1.214 59.356 58.200 -0.096 0.000 0.914 31 S CB 0.252 63.377 63.200 -0.126 0.000 0.776 31 S HN 2.521 nan 8.310 nan 0.000 0.526 32 G N 1.087 109.837 108.800 -0.082 0.000 2.154 32 G HA2 -0.223 3.740 3.960 0.005 0.000 0.186 32 G HA3 -0.223 3.740 3.960 0.005 0.000 0.186 32 G C 0.628 175.482 174.900 -0.077 0.000 1.000 32 G CA 0.153 45.213 45.100 -0.067 0.000 0.664 32 G HN 0.448 nan 8.290 nan 0.000 0.513 33 K N 0.778 121.112 120.400 -0.109 0.000 2.059 33 K HA -0.047 4.276 4.320 0.005 0.000 0.212 33 K C 2.674 179.221 176.600 -0.088 0.000 1.050 33 K CA 1.944 58.156 56.287 -0.125 0.000 0.927 33 K CB -0.379 32.017 32.500 -0.173 0.000 0.714 33 K HN 0.282 nan 8.250 nan 0.000 0.447 34 S N -0.128 115.528 115.700 -0.074 0.000 2.383 34 S HA -0.072 4.401 4.470 0.005 0.000 0.227 34 S C 1.954 176.536 174.600 -0.030 0.000 1.026 34 S CA 1.211 59.382 58.200 -0.048 0.000 0.981 34 S CB -0.156 63.021 63.200 -0.039 0.000 0.818 34 S HN 0.244 nan 8.310 nan 0.000 0.472 35 S N 0.701 116.383 115.700 -0.031 0.000 2.383 35 S HA -0.042 4.431 4.470 0.005 0.000 0.227 35 S C 1.894 176.487 174.600 -0.012 0.000 1.026 35 S CA 0.934 59.123 58.200 -0.019 0.000 0.981 35 S CB -0.260 62.928 63.200 -0.021 0.000 0.818 35 S HN 0.344 nan 8.310 nan 0.000 0.472 36 V N 0.944 120.846 119.914 -0.019 0.000 2.343 36 V HA -0.224 3.898 4.120 0.005 0.000 0.247 36 V C 2.442 178.538 176.094 0.004 0.000 1.051 36 V CA 1.473 63.769 62.300 -0.007 0.000 1.036 36 V CB -0.815 30.999 31.823 -0.015 0.000 0.654 36 V HN 0.581 nan 8.190 nan 0.000 0.451 37 C N 0.192 119.490 119.300 -0.004 0.000 2.429 37 C HA -0.103 4.360 4.460 0.005 0.000 0.277 37 C C 3.082 178.085 174.990 0.021 0.000 1.262 37 C CA 0.809 59.834 59.018 0.011 0.000 1.733 37 C CB -1.356 26.383 27.740 -0.000 0.000 2.010 37 C HN 0.635 nan 8.230 nan 0.000 0.483 38 A N 0.261 123.089 122.820 0.013 0.000 1.933 38 A HA -0.199 4.123 4.320 0.005 0.000 0.218 38 A C 2.066 179.662 177.584 0.020 0.000 1.175 38 A CA 2.124 54.172 52.037 0.017 0.000 0.628 38 A CB -0.452 18.554 19.000 0.010 0.000 0.814 38 A HN 0.532 nan 8.150 nan 0.000 0.444 39 K N 0.148 120.558 120.400 0.017 0.000 2.057 39 K HA 0.014 4.337 4.320 0.005 0.000 0.206 39 K C 1.607 178.224 176.600 0.028 0.000 1.050 39 K CA 1.393 57.692 56.287 0.020 0.000 0.935 39 K CB -0.480 32.031 32.500 0.017 0.000 0.715 39 K HN 0.524 nan 8.250 nan 0.000 0.439 40 I N -0.182 120.409 120.570 0.035 0.000 2.179 40 I HA -0.288 3.885 4.170 0.005 0.000 0.242 40 I C 1.945 178.090 176.117 0.047 0.000 1.088 40 I CA 1.005 62.334 61.300 0.047 0.000 1.357 40 I CB -0.246 37.790 38.000 0.061 0.000 1.051 40 I HN -0.060 nan 8.210 nan 0.000 0.409 41 V N 0.531 120.471 119.914 0.045 0.000 2.261 41 V HA -0.344 3.779 4.120 0.005 0.000 0.246 41 V C 2.493 178.608 176.094 0.034 0.000 1.047 41 V CA 2.197 64.523 62.300 0.043 0.000 1.015 41 V CB -0.915 30.934 31.823 0.043 0.000 0.642 41 V HN 0.542 nan 8.190 nan 0.000 0.446 42 Q N -0.493 119.324 119.800 0.029 0.000 2.077 42 Q HA -0.261 4.082 4.340 0.005 0.000 0.206 42 Q C 2.187 178.201 176.000 0.022 0.000 0.989 42 Q CA 1.956 57.773 55.803 0.023 0.000 0.853 42 Q CB -0.139 28.610 28.738 0.019 0.000 0.907 42 Q HN 0.491 nan 8.270 nan 0.000 0.418 43 L N 0.517 121.755 121.223 0.025 0.000 2.156 43 L HA -0.092 4.251 4.340 0.005 0.000 0.208 43 L C 2.236 179.121 176.870 0.024 0.000 1.095 43 L CA 1.084 55.939 54.840 0.024 0.000 0.770 43 L CB -0.621 41.455 42.059 0.028 0.000 0.914 43 L HN 0.277 nan 8.230 nan 0.000 0.439 44 L N -1.115 120.125 121.223 0.028 0.000 2.046 44 L HA -0.169 4.174 4.340 0.005 0.000 0.208 44 L C 2.482 179.363 176.870 0.018 0.000 1.077 44 L CA 1.400 56.255 54.840 0.025 0.000 0.747 44 L CB -1.104 40.974 42.059 0.032 0.000 0.896 44 L HN 0.412 nan 8.230 nan 0.000 0.432 45 G N -0.823 107.989 108.800 0.020 0.000 2.446 45 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 45 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 45 G C 0.881 175.788 174.900 0.012 0.000 1.168 45 G CA 0.164 45.273 45.100 0.016 0.000 0.771 45 G HN 0.374 nan 8.290 nan 0.000 0.551 54 K N 1.940 122.346 120.400 0.010 0.000 2.201 54 K HA 0.544 4.867 4.320 0.005 0.000 0.278 54 K C -0.782 175.836 176.600 0.030 0.000 1.027 54 K CA -0.386 55.912 56.287 0.019 0.000 0.909 54 K CB 1.566 34.077 32.500 0.017 0.000 1.062 54 K HN 0.572 nan 8.250 nan 0.000 0.465 55 Q N 1.762 121.584 119.800 0.037 0.000 2.322 55 Q HA 0.320 4.663 4.340 0.005 0.000 0.256 55 Q C -0.435 175.605 176.000 0.067 0.000 0.960 55 Q CA -0.524 55.306 55.803 0.046 0.000 0.934 55 Q CB 1.349 30.113 28.738 0.043 0.000 1.200 55 Q HN 0.230 nan 8.270 nan 0.000 0.435 56 V N 2.607 122.562 119.914 0.069 0.000 2.919 56 V HA 0.670 4.793 4.120 0.005 0.000 0.316 56 V C -0.617 175.532 176.094 0.091 0.000 1.077 56 V CA -0.840 61.511 62.300 0.086 0.000 0.977 56 V CB 2.087 33.957 31.823 0.079 0.000 1.039 56 V HN 0.490 nan 8.190 nan 0.000 0.441 57 V N 3.976 123.954 119.914 0.106 0.000 2.932 57 V HA 0.614 4.736 4.120 0.005 0.000 0.307 57 V C -1.361 174.802 176.094 0.115 0.000 1.147 57 V CA -0.362 62.005 62.300 0.111 0.000 0.951 57 V CB 2.179 34.080 31.823 0.130 0.000 1.031 57 V HN 0.757 nan 8.190 nan 0.000 0.426 58 I N 6.544 127.174 120.570 0.102 0.000 2.433 58 I HA 0.527 4.699 4.170 0.005 0.000 0.292 58 I C -0.673 175.506 176.117 0.103 0.000 1.001 58 I CA -0.561 60.794 61.300 0.091 0.000 1.119 58 I CB 1.769 39.802 38.000 0.056 0.000 1.289 58 I HN 0.370 nan 8.210 nan 0.000 0.438 59 L N 4.145 125.442 121.223 0.123 0.000 2.319 59 L HA 0.632 4.975 4.340 0.005 0.000 0.267 59 L C -0.261 176.590 176.870 -0.031 0.000 1.011 59 L CA -0.665 54.267 54.840 0.153 0.000 0.818 59 L CB 2.042 44.336 42.059 0.391 0.000 1.316 59 L HN 0.476 nan 8.230 nan 0.000 0.432 60 S N -0.477 115.218 115.700 -0.007 0.000 2.500 60 S HA 0.184 4.657 4.470 0.005 0.000 0.301 60 S C 0.366 174.922 174.600 -0.072 0.000 1.092 60 S CA -0.510 57.604 58.200 -0.142 0.000 1.030 60 S CB 2.102 65.308 63.200 0.009 0.000 1.031 60 S HN 0.696 nan 8.310 nan 0.000 0.483 61 Q N 1.559 121.147 119.800 -0.354 0.000 2.291 61 Q HA -0.149 4.194 4.340 0.005 0.000 0.205 61 Q C 0.380 176.508 176.000 0.213 0.000 0.970 61 Q CA 1.422 57.186 55.803 -0.064 0.000 0.876 61 Q CB 0.036 28.536 28.738 -0.398 0.000 0.935 61 Q HN 0.623 nan 8.270 nan 0.000 0.455 62 D N -0.250 120.272 120.400 0.204 0.000 2.218 62 D HA -0.098 4.544 4.640 0.005 0.000 0.204 62 D C 1.673 178.118 176.300 0.243 0.000 0.976 62 D CA 0.997 55.226 54.000 0.382 0.000 0.853 62 D CB -0.044 41.118 40.800 0.604 0.000 0.939 62 D HN 0.151 nan 8.370 nan 0.000 0.481 63 S N -0.290 115.488 115.700 0.130 0.000 2.447 63 S HA -0.078 4.395 4.470 0.005 0.000 0.233 63 S C 1.067 175.495 174.600 -0.286 0.000 1.006 63 S CA 0.380 58.509 58.200 -0.117 0.000 0.957 63 S CB -0.174 62.839 63.200 -0.312 0.000 0.773 63 S HN 0.260 nan 8.310 nan 0.000 0.507 64 F N 0.301 120.303 119.950 0.086 0.000 2.660 64 F HA 0.353 4.882 4.527 0.003 0.000 0.297 64 F C 0.307 176.124 175.800 0.029 0.000 1.132 64 F CA -0.989 57.063 58.000 0.087 0.000 1.372 64 F CB -0.504 38.581 39.000 0.142 0.000 1.003 64 F HN 0.044 nan 8.300 nan 0.000 0.524 65 Y N 1.118 121.387 120.300 -0.052 0.000 2.550 65 Y HA 0.153 4.706 4.550 0.005 0.000 0.343 65 Y C 1.265 177.109 175.900 -0.094 0.000 1.245 65 Y CA -0.354 57.577 58.100 -0.281 0.000 1.462 65 Y CB 0.449 38.307 38.460 -1.004 0.000 1.340 65 Y HN -0.011 nan 8.280 nan 0.000 0.604 66 R N 0.540 121.145 120.500 0.175 0.000 2.637 66 R HA 0.368 4.711 4.340 0.005 0.000 0.269 66 R C -1.037 175.357 176.300 0.156 0.000 1.089 66 R CA -0.838 55.354 56.100 0.153 0.000 1.177 66 R CB 0.516 30.896 30.300 0.133 0.000 1.091 66 R HN 0.327 nan 8.270 nan 0.000 0.540 67 V N 3.965 123.946 119.914 0.111 0.000 2.470 67 V HA 0.091 4.214 4.120 0.005 0.000 0.276 67 V C 0.658 176.771 176.094 0.031 0.000 1.040 67 V CA -0.075 62.275 62.300 0.084 0.000 1.008 67 V CB 0.495 32.350 31.823 0.053 0.000 0.990 67 V HN 0.469 nan 8.190 nan 0.000 0.477 68 L N 4.641 125.861 121.223 -0.005 0.000 2.453 68 L HA 0.395 4.738 4.340 0.005 0.000 0.261 68 L C 1.003 177.823 176.870 -0.084 0.000 1.179 68 L CA -0.151 54.619 54.840 -0.117 0.000 0.813 68 L CB 0.900 42.838 42.059 -0.202 0.000 1.110 68 L HN 0.811 nan 8.230 nan 0.000 0.466 69 T N -2.589 111.902 114.554 -0.106 0.000 2.912 69 T HA 0.205 4.558 4.350 0.005 0.000 0.280 69 T C 1.061 175.720 174.700 -0.068 0.000 0.989 69 T CA -0.627 61.435 62.100 -0.063 0.000 0.995 69 T CB 1.532 70.373 68.868 -0.044 0.000 1.077 69 T HN 0.513 nan 8.240 nan 0.000 0.531 70 S N 0.612 116.287 115.700 -0.042 0.000 2.374 70 S HA -0.112 4.361 4.470 0.005 0.000 0.227 70 S C 2.576 177.152 174.600 -0.039 0.000 1.037 70 S CA 1.889 60.068 58.200 -0.035 0.000 1.024 70 S CB -1.022 62.165 63.200 -0.022 0.000 0.861 70 S HN 0.934 nan 8.310 nan 0.000 0.456 71 E N 1.527 121.705 120.200 -0.037 0.000 2.028 71 E HA -0.216 4.137 4.350 0.005 0.000 0.191 71 E C 1.847 178.415 176.600 -0.053 0.000 0.988 71 E CA 1.565 57.947 56.400 -0.029 0.000 0.799 71 E CB -1.108 28.582 29.700 -0.016 0.000 0.755 71 E HN 0.780 nan 8.360 nan 0.000 0.447 72 Q N -0.534 119.206 119.800 -0.100 0.000 2.084 72 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 72 Q C 2.436 178.254 176.000 -0.303 0.000 0.978 72 Q CA 1.720 57.387 55.803 -0.227 0.000 0.844 72 Q CB -0.190 28.319 28.738 -0.381 0.000 0.898 72 Q HN 0.399 nan 8.270 nan 0.000 0.426 73 K N 1.196 121.472 120.400 -0.207 0.000 2.063 73 K HA -0.172 4.150 4.320 0.005 0.000 0.208 73 K C 1.921 178.488 176.600 -0.055 0.000 1.048 73 K CA 1.415 57.628 56.287 -0.123 0.000 0.928 73 K CB -0.449 32.012 32.500 -0.064 0.000 0.713 73 K HN 0.212 nan 8.250 nan 0.000 0.442 74 A N 1.165 123.959 122.820 -0.044 0.000 1.851 74 A HA -0.236 4.087 4.320 0.005 0.000 0.216 74 A C 1.986 179.575 177.584 0.009 0.000 1.195 74 A CA 2.160 54.192 52.037 -0.008 0.000 0.622 74 A CB -0.593 18.404 19.000 -0.006 0.000 0.831 74 A HN 0.381 nan 8.150 nan 0.000 0.444 75 K N -0.416 119.985 120.400 0.001 0.000 2.063 75 K HA -0.103 4.220 4.320 0.005 0.000 0.208 75 K C 2.301 178.932 176.600 0.053 0.000 1.048 75 K CA 1.156 57.467 56.287 0.040 0.000 0.928 75 K CB -0.415 32.125 32.500 0.066 0.000 0.713 75 K HN 0.453 nan 8.250 nan 0.000 0.442 76 A N 1.744 124.558 122.820 -0.010 0.000 1.986 76 A HA -0.153 4.170 4.320 0.005 0.000 0.220 76 A C 2.659 180.290 177.584 0.080 0.000 1.171 76 A CA 2.052 54.090 52.037 0.003 0.000 0.640 76 A CB -1.183 17.740 19.000 -0.127 0.000 0.811 76 A HN 0.273 nan 8.150 nan 0.000 0.451 77 L N -1.018 120.264 121.223 0.098 0.000 2.201 77 L HA 0.077 4.420 4.340 0.005 0.000 0.212 77 L C 2.216 179.151 176.870 0.108 0.000 1.105 77 L CA 2.492 57.410 54.840 0.130 0.000 0.775 77 L CB -1.265 40.847 42.059 0.087 0.000 0.913 77 L HN 0.550 nan 8.230 nan 0.000 0.440 78 K N -0.707 119.749 120.400 0.093 0.000 2.374 78 K HA 0.370 4.693 4.320 0.005 0.000 0.196 78 K C 1.418 178.090 176.600 0.120 0.000 1.023 78 K CA 0.456 56.798 56.287 0.092 0.000 1.103 78 K CB 0.364 32.908 32.500 0.074 0.000 0.848 78 K HN 0.732 nan 8.250 nan 0.000 0.528 79 G N 2.102 110.989 108.800 0.146 0.000 2.143 79 G HA2 -0.267 3.696 3.960 0.005 0.000 0.248 79 G HA3 -0.267 3.696 3.960 0.005 0.000 0.248 79 G C 0.486 175.540 174.900 0.257 0.000 0.991 79 G CA 0.074 45.295 45.100 0.202 0.000 0.689 79 G HN 0.348 nan 8.290 nan 0.000 0.522 80 Q N -1.203 118.708 119.800 0.185 0.000 2.280 80 Q HA 0.341 4.684 4.340 0.005 0.000 0.202 80 Q C 0.080 176.134 176.000 0.090 0.000 0.903 80 Q CA 0.070 55.992 55.803 0.198 0.000 0.948 80 Q CB 0.566 29.382 28.738 0.129 0.000 1.058 80 Q HN 0.568 nan 8.270 nan 0.000 0.493 81 F N 1.519 121.301 119.950 -0.281 0.000 2.482 81 F HA 0.309 4.839 4.527 0.004 0.000 0.331 81 F C -0.226 174.850 175.800 -1.207 0.000 1.115 81 F CA -1.261 56.339 58.000 -0.667 0.000 0.955 81 F CB 1.219 39.771 39.000 -0.747 0.000 1.136 81 F HN -0.149 nan 8.300 nan 0.000 0.452 82 N N 5.299 122.820 118.700 -1.964 0.000 2.500 82 N HA 0.164 4.907 4.740 0.005 0.000 0.236 82 N C -0.248 174.585 175.510 -1.128 0.000 1.022 82 N CA -0.313 51.725 53.050 -1.687 0.000 0.935 82 N CB 0.361 38.207 38.487 -1.068 0.000 1.147 82 N HN 0.564 nan 8.380 nan 0.000 0.512 83 F N 1.671 121.354 119.950 -0.446 0.000 2.773 83 F HA 0.176 4.706 4.527 0.004 0.000 0.304 83 F C 0.548 176.342 175.800 -0.010 0.000 1.129 83 F CA -0.072 57.847 58.000 -0.135 0.000 1.378 83 F CB 0.531 39.466 39.000 -0.108 0.000 1.095 83 F HN 0.502 nan 8.300 nan 0.000 0.565 84 D N -2.685 117.776 120.400 0.102 0.000 2.398 84 D HA -0.031 4.611 4.640 0.005 0.000 0.210 84 D C 0.677 177.018 176.300 0.068 0.000 1.094 84 D CA 0.147 54.263 54.000 0.194 0.000 0.839 84 D CB 0.124 41.064 40.800 0.234 0.000 0.963 84 D HN 0.137 nan 8.370 nan 0.000 0.506 85 H N 0.609 119.575 119.070 -0.174 0.000 2.525 85 H HA 0.113 4.672 4.556 0.004 0.000 0.339 85 H C -1.708 173.402 175.328 -0.363 0.000 1.109 85 H CA -1.756 54.056 56.048 -0.393 0.000 1.352 85 H CB 1.860 31.402 29.762 -0.367 0.000 1.461 85 H HN -0.218 nan 8.280 nan 0.000 0.533 86 P HA -0.167 nan 4.420 nan 0.000 0.217 86 P C 0.651 177.933 177.300 -0.031 0.000 1.151 86 P CA 1.385 64.164 63.100 -0.535 0.000 0.849 86 P CB 0.311 31.372 31.700 -1.065 0.000 0.787 87 D N -1.377 119.102 120.400 0.132 0.000 2.371 87 D HA -0.021 4.622 4.640 0.005 0.000 0.221 87 D C 1.757 178.111 176.300 0.091 0.000 0.986 87 D CA 0.762 54.848 54.000 0.143 0.000 0.899 87 D CB -0.391 40.485 40.800 0.127 0.000 0.902 87 D HN 0.146 nan 8.370 nan 0.000 0.530 88 A N -0.073 122.763 122.820 0.027 0.000 2.016 88 A HA 0.023 4.346 4.320 0.005 0.000 0.217 88 A C 0.738 178.250 177.584 -0.119 0.000 1.162 88 A CA 0.411 52.438 52.037 -0.017 0.000 0.662 88 A CB -0.181 18.764 19.000 -0.092 0.000 0.812 88 A HN 0.049 nan 8.150 nan 0.000 0.450 89 F N -0.579 119.382 119.950 0.018 0.000 2.408 89 F HA 0.377 4.907 4.527 0.004 0.000 0.325 89 F C 0.463 176.277 175.800 0.024 0.000 1.082 89 F CA -1.157 56.804 58.000 -0.066 0.000 1.032 89 F CB 0.682 39.587 39.000 -0.158 0.000 1.259 89 F HN -0.059 nan 8.300 nan 0.000 0.503 90 D N 1.667 122.223 120.400 0.260 0.000 2.500 90 D HA 0.006 4.649 4.640 0.005 0.000 0.219 90 D C 0.740 177.111 176.300 0.118 0.000 1.137 90 D CA 0.193 54.301 54.000 0.181 0.000 0.946 90 D CB -0.035 40.889 40.800 0.207 0.000 1.022 90 D HN 0.493 nan 8.370 nan 0.000 0.518 91 N N 2.435 121.187 118.700 0.086 0.000 2.166 91 N HA -0.181 4.562 4.740 0.005 0.000 0.186 91 N C 0.935 176.424 175.510 -0.036 0.000 1.019 91 N CA 1.093 54.150 53.050 0.012 0.000 0.856 91 N CB 0.520 39.033 38.487 0.044 0.000 0.993 91 N HN 0.354 nan 8.380 nan 0.000 0.426 92 E N 0.865 121.065 120.200 0.001 0.000 2.031 92 E HA -0.149 4.204 4.350 0.005 0.000 0.193 92 E C 1.851 178.434 176.600 -0.029 0.000 0.994 92 E CA 0.630 57.020 56.400 -0.016 0.000 0.800 92 E CB -0.506 29.201 29.700 0.010 0.000 0.752 92 E HN 0.219 nan 8.360 nan 0.000 0.447 93 L N 0.607 121.842 121.223 0.020 0.000 2.042 93 L HA -0.127 4.216 4.340 0.005 0.000 0.210 93 L C 1.938 178.758 176.870 -0.083 0.000 1.076 93 L CA 1.578 56.454 54.840 0.060 0.000 0.749 93 L CB -0.389 41.794 42.059 0.207 0.000 0.893 93 L HN 0.187 nan 8.230 nan 0.000 0.432 94 I N -1.293 119.115 120.570 -0.270 0.000 2.226 94 I HA -0.314 3.859 4.170 0.005 0.000 0.245 94 I C 2.476 178.305 176.117 -0.481 0.000 1.100 94 I CA 1.252 62.152 61.300 -0.667 0.000 1.374 94 I CB -0.272 37.381 38.000 -0.579 0.000 1.057 94 I HN 0.306 nan 8.210 nan 0.000 0.413 95 L N 0.836 121.878 121.223 -0.302 0.000 2.056 95 L HA -0.244 4.099 4.340 0.005 0.000 0.207 95 L C 2.639 179.383 176.870 -0.210 0.000 1.078 95 L CA 1.624 56.306 54.840 -0.263 0.000 0.749 95 L CB -0.332 41.618 42.059 -0.181 0.000 0.901 95 L HN 0.249 nan 8.230 nan 0.000 0.433 96 K N -0.859 119.454 120.400 -0.145 0.000 2.002 96 K HA -0.177 4.146 4.320 0.005 0.000 0.209 96 K C 1.876 178.425 176.600 -0.086 0.000 1.048 96 K CA 2.056 58.288 56.287 -0.090 0.000 0.930 96 K CB -0.067 32.409 32.500 -0.040 0.000 0.714 96 K HN 0.274 nan 8.250 nan 0.000 0.438 97 T N 2.107 116.612 114.554 -0.081 0.000 2.652 97 T HA -0.149 4.204 4.350 0.005 0.000 0.267 97 T C 1.705 176.350 174.700 -0.092 0.000 1.039 97 T CA 1.175 63.257 62.100 -0.031 0.000 1.153 97 T CB -0.178 68.736 68.868 0.076 0.000 0.863 97 T HN 0.063 nan 8.240 nan 0.000 0.428 98 L N 1.118 122.209 121.223 -0.220 0.000 2.127 98 L HA -0.011 4.332 4.340 0.005 0.000 0.211 98 L C 2.290 179.050 176.870 -0.184 0.000 1.089 98 L CA 1.579 56.270 54.840 -0.248 0.000 0.757 98 L CB -0.812 40.971 42.059 -0.460 0.000 0.899 98 L HN 0.250 nan 8.230 nan 0.000 0.434 99 K N -0.636 119.662 120.400 -0.170 0.000 2.062 99 K HA -0.126 4.196 4.320 0.005 0.000 0.205 99 K C 1.920 178.474 176.600 -0.078 0.000 1.051 99 K CA 1.161 57.370 56.287 -0.129 0.000 0.941 99 K CB -0.004 32.424 32.500 -0.121 0.000 0.719 99 K HN 0.417 nan 8.250 nan 0.000 0.440 100 E N 0.764 120.929 120.200 -0.058 0.000 2.106 100 E HA -0.123 4.229 4.350 0.005 0.000 0.192 100 E C 2.023 178.615 176.600 -0.013 0.000 0.984 100 E CA 0.788 57.172 56.400 -0.028 0.000 0.806 100 E CB -0.046 29.645 29.700 -0.015 0.000 0.750 100 E HN 0.263 nan 8.360 nan 0.000 0.458 101 I N 1.066 121.628 120.570 -0.013 0.000 2.286 101 I HA -0.239 3.934 4.170 0.005 0.000 0.248 101 I C 2.341 178.464 176.117 0.010 0.000 1.115 101 I CA 1.038 62.347 61.300 0.015 0.000 1.392 101 I CB -0.296 37.721 38.000 0.029 0.000 1.065 101 I HN 0.097 nan 8.210 nan 0.000 0.418 102 T N 0.222 114.763 114.554 -0.023 0.000 2.720 102 T HA -0.200 4.153 4.350 0.005 0.000 0.268 102 T C 1.561 176.257 174.700 -0.006 0.000 1.037 102 T CA 1.332 63.417 62.100 -0.025 0.000 1.144 102 T CB -0.258 68.569 68.868 -0.068 0.000 0.864 102 T HN 0.409 nan 8.240 nan 0.000 0.444 103 E N 0.035 120.228 120.200 -0.011 0.000 2.516 103 E HA 0.179 4.531 4.350 0.005 0.000 0.199 103 E C 1.519 178.128 176.600 0.015 0.000 1.069 103 E CA 0.255 56.654 56.400 -0.002 0.000 0.876 103 E CB -0.134 29.561 29.700 -0.009 0.000 0.843 103 E HN 0.544 nan 8.360 nan 0.000 0.530 104 G N 0.243 109.059 108.800 0.026 0.000 2.159 104 G HA2 -0.364 3.599 3.960 0.005 0.000 0.256 104 G HA3 -0.364 3.599 3.960 0.005 0.000 0.256 104 G C 0.439 175.365 174.900 0.045 0.000 0.977 104 G CA 0.487 45.613 45.100 0.042 0.000 0.652 104 G HN 0.482 nan 8.290 nan 0.000 0.531 105 K N 0.116 120.535 120.400 0.031 0.000 2.126 105 K HA 0.773 5.096 4.320 0.005 0.000 0.257 105 K C 0.566 177.184 176.600 0.031 0.000 1.007 105 K CA 0.631 56.935 56.287 0.029 0.000 0.928 105 K CB 0.401 32.909 32.500 0.013 0.000 1.013 105 K HN 0.564 nan 8.250 nan 0.000 0.473 106 T N 1.127 115.694 114.554 0.021 0.000 2.882 106 T HA 0.524 4.877 4.350 0.005 0.000 0.287 106 T C 0.287 174.956 174.700 -0.051 0.000 0.992 106 T CA -0.005 62.081 62.100 -0.024 0.000 1.076 106 T CB 0.734 69.566 68.868 -0.060 0.000 0.961 106 T HN 0.887 nan 8.240 nan 0.000 0.490 107 V N 0.774 120.646 119.914 -0.069 0.000 3.155 107 V HA 0.714 4.836 4.120 0.005 0.000 0.313 107 V C -1.221 174.837 176.094 -0.059 0.000 1.162 107 V CA -1.155 61.124 62.300 -0.036 0.000 1.048 107 V CB 2.175 34.011 31.823 0.023 0.000 1.092 107 V HN 0.573 nan 8.190 nan 0.000 0.447 108 Q N 1.240 121.029 119.800 -0.019 0.000 2.316 108 Q HA 0.660 5.002 4.340 0.005 0.000 0.264 108 Q C -1.165 174.840 176.000 0.008 0.000 0.987 108 Q CA -0.271 55.517 55.803 -0.025 0.000 0.852 108 Q CB 2.505 31.230 28.738 -0.021 0.000 1.287 108 Q HN 0.801 nan 8.270 nan 0.000 0.448 109 I N 4.467 125.021 120.570 -0.026 0.000 2.530 109 I HA 0.394 4.567 4.170 0.005 0.000 0.297 109 I C -2.126 173.905 176.117 -0.143 0.000 1.011 109 I CA -2.219 59.026 61.300 -0.091 0.000 1.107 109 I CB 2.544 40.496 38.000 -0.080 0.000 1.285 109 I HN 0.297 nan 8.210 nan 0.000 0.436 110 P HA 0.232 nan 4.420 nan 0.000 0.277 110 P C -1.029 176.186 177.300 -0.141 0.000 1.271 110 P CA -0.300 62.709 63.100 -0.153 0.000 0.795 110 P CB 1.442 33.061 31.700 -0.135 0.000 1.101 111 V N 0.934 120.809 119.914 -0.065 0.000 2.540 111 V HA 0.291 4.414 4.120 0.005 0.000 0.302 111 V C -0.755 175.342 176.094 0.005 0.000 1.035 111 V CA -0.519 61.760 62.300 -0.036 0.000 0.873 111 V CB 1.306 33.107 31.823 -0.036 0.000 0.992 111 V HN 0.473 nan 8.190 nan 0.000 0.428 112 Y N 2.994 123.184 120.300 -0.183 0.000 2.377 112 Y HA 0.622 5.174 4.550 0.004 0.000 0.339 112 Y C -0.379 175.279 175.900 -0.405 0.000 1.011 112 Y CA -0.948 56.975 58.100 -0.295 0.000 1.093 112 Y CB 1.830 40.072 38.460 -0.363 0.000 1.201 112 Y HN 0.755 nan 8.280 nan 0.000 0.455 113 D N 4.005 123.875 120.400 -0.884 0.000 2.392 113 D HA 0.191 4.834 4.640 0.005 0.000 0.228 113 D C -0.193 175.539 176.300 -0.947 0.000 1.074 113 D CA -0.225 53.373 54.000 -0.670 0.000 0.838 113 D CB 0.426 40.967 40.800 -0.432 0.000 1.067 113 D HN 0.446 nan 8.370 nan 0.000 0.511 114 F N 2.266 121.994 119.950 -0.370 0.000 2.407 114 F HA -0.056 4.474 4.527 0.005 0.000 0.299 114 F C 2.221 177.809 175.800 -0.352 0.000 1.097 114 F CA 0.267 58.101 58.000 -0.277 0.000 1.422 114 F CB -0.110 38.838 39.000 -0.087 0.000 1.067 114 F HN 0.341 nan 8.300 nan 0.000 0.539 115 V N -0.810 118.979 119.914 -0.210 0.000 2.548 115 V HA -0.172 3.951 4.120 0.005 0.000 0.249 115 V C 2.014 177.792 176.094 -0.527 0.000 1.055 115 V CA 1.873 64.000 62.300 -0.288 0.000 1.065 115 V CB -0.732 30.988 31.823 -0.172 0.000 0.681 115 V HN 0.468 nan 8.190 nan 0.000 0.462 116 S N -2.188 113.192 115.700 -0.533 0.000 2.539 116 S HA 0.046 4.518 4.470 0.005 0.000 0.221 116 S C 0.689 174.991 174.600 -0.497 0.000 0.987 116 S CA -0.155 57.750 58.200 -0.492 0.000 0.929 116 S CB -0.152 62.864 63.200 -0.305 0.000 0.832 116 S HN 0.635 nan 8.310 nan 0.000 0.492 117 H N 0.569 119.394 119.070 -0.409 0.000 2.741 117 H HA -0.113 4.446 4.556 0.004 0.000 0.305 117 H C -0.543 174.538 175.328 -0.411 0.000 1.169 117 H CA 0.880 56.675 56.048 -0.422 0.000 1.144 117 H CB -2.439 27.249 29.762 -0.123 0.000 1.397 117 H HN 0.488 nan 8.280 nan 0.000 0.409 118 S N -0.265 115.084 115.700 -0.586 0.000 2.542 118 S HA 0.528 5.001 4.470 0.005 0.000 0.293 118 S C 0.473 174.852 174.600 -0.369 0.000 1.089 118 S CA -1.064 56.934 58.200 -0.335 0.000 0.961 118 S CB 2.970 66.039 63.200 -0.218 0.000 1.062 118 S HN 0.388 nan 8.310 nan 0.000 0.483 119 R N 2.178 122.644 120.500 -0.058 0.000 2.220 119 R HA 0.215 4.558 4.340 0.005 0.000 0.340 119 R C -0.311 175.962 176.300 -0.045 0.000 1.076 119 R CA -0.214 55.906 56.100 0.034 0.000 0.920 119 R CB 0.083 30.449 30.300 0.110 0.000 1.062 119 R HN 0.461 nan 8.270 nan 0.000 0.469 120 K N 2.869 123.222 120.400 -0.078 0.000 2.380 120 K HA -0.018 4.305 4.320 0.005 0.000 0.267 120 K C 1.322 177.897 176.600 -0.041 0.000 0.990 120 K CA 0.677 56.921 56.287 -0.072 0.000 0.946 120 K CB 0.608 33.061 32.500 -0.079 0.000 0.937 120 K HN 0.776 nan 8.250 nan 0.000 0.491 121 E N 2.244 122.421 120.200 -0.037 0.000 2.268 121 E HA -0.164 4.189 4.350 0.005 0.000 0.195 121 E C 0.805 177.392 176.600 -0.023 0.000 0.995 121 E CA 1.089 57.474 56.400 -0.025 0.000 0.836 121 E CB -0.288 29.398 29.700 -0.023 0.000 0.763 121 E HN 0.689 nan 8.360 nan 0.000 0.491 122 E N 0.568 120.752 120.200 -0.028 0.000 2.376 122 E HA 0.178 4.531 4.350 0.005 0.000 0.266 122 E C -0.286 176.298 176.600 -0.026 0.000 1.009 122 E CA 0.237 56.623 56.400 -0.024 0.000 0.902 122 E CB 0.571 30.256 29.700 -0.025 0.000 0.972 122 E HN 0.292 nan 8.360 nan 0.000 0.439 123 T N 2.653 117.194 114.554 -0.023 0.000 2.912 123 T HA 0.482 4.835 4.350 0.005 0.000 0.288 123 T C -1.126 173.557 174.700 -0.027 0.000 1.030 123 T CA -0.694 61.389 62.100 -0.029 0.000 1.020 123 T CB 1.310 70.164 68.868 -0.024 0.000 1.056 123 T HN 0.231 nan 8.240 nan 0.000 0.480 124 V N 3.202 123.095 119.914 -0.035 0.000 2.540 124 V HA 0.534 4.657 4.120 0.005 0.000 0.302 124 V C 0.452 176.517 176.094 -0.049 0.000 1.035 124 V CA -0.880 61.404 62.300 -0.028 0.000 0.873 124 V CB 1.791 33.603 31.823 -0.017 0.000 0.992 124 V HN 1.043 nan 8.190 nan 0.000 0.428 125 T N 4.943 119.455 114.554 -0.070 0.000 2.728 125 T HA 0.534 4.887 4.350 0.005 0.000 0.296 125 T C -0.655 173.908 174.700 -0.228 0.000 0.940 125 T CA -0.264 61.729 62.100 -0.179 0.000 1.013 125 T CB 0.519 69.243 68.868 -0.240 0.000 0.912 125 T HN 0.399 nan 8.240 nan 0.000 0.484 126 V N 7.530 127.320 119.914 -0.206 0.000 2.384 126 V HA 0.414 4.537 4.120 0.005 0.000 0.287 126 V C -0.713 175.291 176.094 -0.150 0.000 1.020 126 V CA -0.947 61.297 62.300 -0.093 0.000 0.850 126 V CB 0.423 32.265 31.823 0.032 0.000 0.987 126 V HN 0.838 nan 8.190 nan 0.000 0.436 127 Y N 4.796 125.130 120.300 0.056 0.000 2.335 127 Y HA 0.486 5.037 4.550 0.002 0.000 0.323 127 Y C -1.634 174.300 175.900 0.057 0.000 1.224 127 Y CA -2.466 55.665 58.100 0.051 0.000 1.241 127 Y CB 0.247 38.732 38.460 0.042 0.000 1.235 127 Y HN 0.471 nan 8.280 nan 0.000 0.492 128 P HA 0.300 nan 4.420 nan 0.000 0.270 128 P C -1.067 176.317 177.300 0.140 0.000 1.227 128 P CA 0.056 63.243 63.100 0.145 0.000 0.788 128 P CB 0.629 32.400 31.700 0.118 0.000 0.926 129 A N 0.552 123.443 122.820 0.119 0.000 2.588 129 A HA 0.345 4.668 4.320 0.005 0.000 0.290 129 A C 0.533 178.180 177.584 0.104 0.000 1.136 129 A CA -0.489 51.612 52.037 0.107 0.000 0.681 129 A CB 0.539 19.607 19.000 0.114 0.000 1.282 129 A HN 0.459 nan 8.150 nan 0.000 0.421 130 D N -0.734 119.722 120.400 0.092 0.000 2.178 130 D HA 0.061 4.704 4.640 0.005 0.000 0.202 130 D C 0.105 176.491 176.300 0.144 0.000 0.974 130 D CA 1.782 55.838 54.000 0.093 0.000 0.841 130 D CB 0.331 41.166 40.800 0.058 0.000 0.953 130 D HN 0.199 nan 8.370 nan 0.000 0.478 131 V N 0.921 120.925 119.914 0.151 0.000 2.760 131 V HA 0.301 4.424 4.120 0.005 0.000 0.309 131 V C -0.387 175.809 176.094 0.170 0.000 1.077 131 V CA -0.739 61.684 62.300 0.205 0.000 0.910 131 V CB 2.958 34.899 31.823 0.196 0.000 1.008 131 V HN -0.278 nan 8.190 nan 0.000 0.424 132 V N 5.859 125.879 119.914 0.176 0.000 2.483 132 V HA 0.521 4.644 4.120 0.005 0.000 0.297 132 V C -0.704 175.493 176.094 0.171 0.000 1.027 132 V CA -0.470 61.928 62.300 0.164 0.000 0.855 132 V CB 1.697 33.615 31.823 0.159 0.000 0.995 132 V HN 0.655 nan 8.190 nan 0.000 0.424 133 L N 5.438 126.758 121.223 0.161 0.000 2.296 133 L HA 0.563 4.905 4.340 0.005 0.000 0.286 133 L C -0.727 176.255 176.870 0.186 0.000 1.023 133 L CA -0.113 54.810 54.840 0.138 0.000 0.812 133 L CB 1.359 43.468 42.059 0.082 0.000 1.223 133 L HN 0.582 nan 8.230 nan 0.000 0.421 134 F N 4.214 124.178 119.950 0.024 0.000 2.426 134 F HA 0.484 5.015 4.527 0.006 0.000 0.348 134 F C -0.116 175.637 175.800 -0.077 0.000 1.124 134 F CA -0.334 57.691 58.000 0.042 0.000 1.008 134 F CB 1.009 40.121 39.000 0.188 0.000 1.139 134 F HN 0.471 nan 8.300 nan 0.000 0.452 135 E N 4.984 124.825 120.200 -0.599 0.000 2.222 135 E HA 0.710 5.063 4.350 0.005 0.000 0.267 135 E C -1.377 174.864 176.600 -0.598 0.000 0.884 135 E CA -0.745 55.370 56.400 -0.475 0.000 0.764 135 E CB 1.899 31.439 29.700 -0.267 0.000 1.169 135 E HN 0.882 nan 8.360 nan 0.000 0.413 136 G N 2.536 111.063 108.800 -0.455 0.000 2.601 136 G HA2 0.287 4.250 3.960 0.005 0.000 0.291 136 G HA3 0.287 4.250 3.960 0.005 0.000 0.291 136 G C 0.622 175.349 174.900 -0.287 0.000 1.456 136 G CA -0.285 44.592 45.100 -0.371 0.000 0.804 136 G HN 0.546 nan 8.290 nan 0.000 0.499 137 I N -1.855 118.608 120.570 -0.178 0.000 2.676 137 I HA 0.232 4.405 4.170 0.005 0.000 0.259 137 I C 0.817 176.892 176.117 -0.071 0.000 1.194 137 I CA 0.826 62.087 61.300 -0.065 0.000 1.473 137 I CB -0.083 37.980 38.000 0.105 0.000 1.096 137 I HN 0.162 nan 8.210 nan 0.000 0.443 138 L N 1.224 122.333 121.223 -0.190 0.000 3.289 138 L HA 0.486 4.829 4.340 0.005 0.000 0.291 138 L C 1.978 178.816 176.870 -0.054 0.000 1.279 138 L CA -0.116 54.658 54.840 -0.110 0.000 1.025 138 L CB -0.028 41.905 42.059 -0.209 0.000 1.413 138 L HN 0.168 nan 8.230 nan 0.000 0.593 139 A N -0.497 122.245 122.820 -0.131 0.000 1.986 139 A HA -0.179 4.144 4.320 0.005 0.000 0.220 139 A C 1.531 179.370 177.584 0.424 0.000 1.171 139 A CA 1.846 53.928 52.037 0.075 0.000 0.640 139 A CB -0.484 18.404 19.000 -0.187 0.000 0.811 139 A HN 0.310 nan 8.150 nan 0.000 0.451 140 F N -2.757 117.356 119.950 0.271 0.000 2.727 140 F HA 0.208 4.738 4.527 0.004 0.000 0.302 140 F C 1.518 177.464 175.800 0.244 0.000 1.097 140 F CA -1.210 56.967 58.000 0.295 0.000 1.330 140 F CB -1.290 37.897 39.000 0.312 0.000 1.084 140 F HN 0.386 nan 8.300 nan 0.000 0.578 141 Y N 1.146 121.607 120.300 0.269 0.000 2.049 141 Y HA -0.169 4.383 4.550 0.004 0.000 0.277 141 Y C 1.782 177.749 175.900 0.112 0.000 1.143 141 Y CA 1.444 59.648 58.100 0.174 0.000 1.115 141 Y CB -0.673 37.838 38.460 0.084 0.000 0.975 141 Y HN -0.063 nan 8.280 nan 0.000 0.487 142 S N 1.095 116.827 115.700 0.054 0.000 2.549 142 S HA -0.071 4.402 4.470 0.005 0.000 0.286 142 S C 1.114 175.636 174.600 -0.130 0.000 1.314 142 S CA -0.304 57.842 58.200 -0.091 0.000 1.062 142 S CB 0.775 63.967 63.200 -0.013 0.000 0.865 142 S HN 0.607 nan 8.310 nan 0.000 0.498 143 Q N 3.055 122.742 119.800 -0.189 0.000 2.123 143 Q HA -0.092 4.251 4.340 0.005 0.000 0.199 143 Q C 1.574 177.454 176.000 -0.200 0.000 0.966 143 Q CA 1.646 57.323 55.803 -0.210 0.000 0.845 143 Q CB -0.120 28.494 28.738 -0.205 0.000 0.907 143 Q HN 0.886 nan 8.270 nan 0.000 0.439 144 E N -0.445 119.648 120.200 -0.178 0.000 2.072 144 E HA -0.133 4.220 4.350 0.005 0.000 0.191 144 E C 2.132 178.573 176.600 -0.266 0.000 0.985 144 E CA 1.318 57.602 56.400 -0.193 0.000 0.801 144 E CB 0.112 29.714 29.700 -0.162 0.000 0.750 144 E HN 0.140 nan 8.360 nan 0.000 0.452 145 V N 1.253 120.999 119.914 -0.280 0.000 2.307 145 V HA -0.256 3.867 4.120 0.005 0.000 0.245 145 V C 2.427 178.152 176.094 -0.615 0.000 1.045 145 V CA 1.794 63.824 62.300 -0.451 0.000 1.024 145 V CB -0.560 31.081 31.823 -0.304 0.000 0.651 145 V HN 0.204 nan 8.190 nan 0.000 0.449 146 R N 0.120 120.468 120.500 -0.253 0.000 2.133 146 R HA -0.233 4.110 4.340 0.005 0.000 0.247 146 R C 1.926 178.097 176.300 -0.215 0.000 1.151 146 R CA 2.139 58.187 56.100 -0.087 0.000 0.971 146 R CB -0.370 29.860 30.300 -0.116 0.000 0.866 146 R HN 0.550 nan 8.270 nan 0.000 0.447 147 D N 0.027 120.262 120.400 -0.275 0.000 2.312 147 D HA -0.098 4.545 4.640 0.005 0.000 0.211 147 D C 1.514 177.656 176.300 -0.262 0.000 0.964 147 D CA 0.488 54.350 54.000 -0.229 0.000 0.877 147 D CB 0.164 40.846 40.800 -0.197 0.000 0.924 147 D HN 0.166 nan 8.370 nan 0.000 0.515 148 L N 0.074 121.034 121.223 -0.437 0.000 2.313 148 L HA 0.037 4.379 4.340 0.005 0.000 0.214 148 L C 0.197 176.845 176.870 -0.370 0.000 1.119 148 L CA 0.563 55.136 54.840 -0.445 0.000 0.809 148 L CB -0.540 41.158 42.059 -0.601 0.000 0.933 148 L HN -0.147 nan 8.230 nan 0.000 0.449 149 F N -0.304 119.561 119.950 -0.143 0.000 2.445 149 F HA 0.203 4.733 4.527 0.006 0.000 0.359 149 F C 1.617 177.294 175.800 -0.204 0.000 1.101 149 F CA -0.387 57.517 58.000 -0.159 0.000 1.177 149 F CB 0.139 39.082 39.000 -0.095 0.000 1.110 149 F HN 0.012 nan 8.300 nan 0.000 0.522 150 Q N 2.760 122.470 119.800 -0.150 0.000 2.444 150 Q HA 0.162 4.505 4.340 0.005 0.000 0.206 150 Q C 0.064 175.970 176.000 -0.155 0.000 0.948 150 Q CA 0.452 56.116 55.803 -0.232 0.000 0.946 150 Q CB 0.429 28.882 28.738 -0.475 0.000 1.027 150 Q HN 0.719 nan 8.270 nan 0.000 0.513 151 M N 0.114 119.644 119.600 -0.116 0.000 2.449 151 M HA 0.301 4.784 4.480 0.005 0.000 0.291 151 M C -2.148 174.141 176.300 -0.018 0.000 1.148 151 M CA -0.411 54.891 55.300 0.004 0.000 0.925 151 M CB 1.927 34.598 32.600 0.118 0.000 1.767 151 M HN -0.271 nan 8.290 nan 0.000 0.503 152 K N 4.703 125.090 120.400 -0.021 0.000 2.482 152 K HA 0.731 5.054 4.320 0.005 0.000 0.251 152 K C -1.805 174.873 176.600 0.130 0.000 0.936 152 K CA -0.681 55.578 56.287 -0.047 0.000 0.791 152 K CB 2.434 34.650 32.500 -0.473 0.000 1.213 152 K HN 0.605 nan 8.250 nan 0.000 0.428 153 L N 2.863 124.259 121.223 0.289 0.000 2.362 153 L HA 0.562 4.904 4.340 0.005 0.000 0.275 153 L C -0.949 176.132 176.870 0.352 0.000 0.998 153 L CA -0.974 54.019 54.840 0.255 0.000 0.820 153 L CB 1.220 43.360 42.059 0.135 0.000 1.270 153 L HN 0.510 nan 8.230 nan 0.000 0.415 154 F N 3.188 123.253 119.950 0.192 0.000 2.427 154 F HA 0.530 5.059 4.527 0.004 0.000 0.348 154 F C -0.254 175.594 175.800 0.080 0.000 1.125 154 F CA -0.699 57.388 58.000 0.145 0.000 0.989 154 F CB 1.388 40.506 39.000 0.197 0.000 1.165 154 F HN 0.074 nan 8.300 nan 0.000 0.442 155 V N 4.995 124.769 119.914 -0.233 0.000 2.455 155 V HA 0.146 4.269 4.120 0.005 0.000 0.273 155 V C -0.498 175.564 176.094 -0.053 0.000 1.045 155 V CA -0.291 61.948 62.300 -0.102 0.000 0.976 155 V CB 0.993 32.722 31.823 -0.155 0.000 0.993 155 V HN 0.616 nan 8.190 nan 0.000 0.475 156 D N 3.566 124.064 120.400 0.163 0.000 2.414 156 D HA 0.478 5.121 4.640 0.005 0.000 0.232 156 D C -0.429 175.950 176.300 0.131 0.000 1.070 156 D CA -0.033 54.123 54.000 0.261 0.000 0.839 156 D CB 1.412 42.417 40.800 0.342 0.000 1.079 156 D HN 0.555 nan 8.370 nan 0.000 0.521 157 T N 3.025 117.632 114.554 0.089 0.000 2.876 157 T HA 0.251 4.604 4.350 0.005 0.000 0.289 157 T C -0.707 174.012 174.700 0.031 0.000 1.014 157 T CA -0.872 61.251 62.100 0.038 0.000 0.986 157 T CB 1.282 70.145 68.868 -0.008 0.000 1.021 157 T HN 0.258 nan 8.240 nan 0.000 0.458 158 D N 1.853 122.269 120.400 0.026 0.000 2.583 158 D HA 0.024 4.667 4.640 0.005 0.000 0.232 158 D C 1.299 177.594 176.300 -0.008 0.000 1.128 158 D CA 0.104 54.117 54.000 0.022 0.000 0.859 158 D CB 1.001 41.810 40.800 0.015 0.000 1.169 158 D HN 0.652 nan 8.370 nan 0.000 0.481 159 A N 4.233 127.054 122.820 0.002 0.000 1.917 159 A HA -0.281 4.042 4.320 0.005 0.000 0.219 159 A C 1.755 179.316 177.584 -0.039 0.000 1.182 159 A CA 2.125 54.150 52.037 -0.019 0.000 0.633 159 A CB -0.276 18.748 19.000 0.041 0.000 0.819 159 A HN 0.704 nan 8.150 nan 0.000 0.448 160 D N -0.789 119.595 120.400 -0.027 0.000 2.117 160 D HA -0.126 4.516 4.640 0.005 0.000 0.197 160 D C 1.685 177.942 176.300 -0.072 0.000 0.987 160 D CA 1.904 55.873 54.000 -0.051 0.000 0.829 160 D CB -1.500 39.284 40.800 -0.027 0.000 0.961 160 D HN 0.327 nan 8.370 nan 0.000 0.460 161 T N 0.543 115.066 114.554 -0.053 0.000 2.684 161 T HA -0.147 4.206 4.350 0.005 0.000 0.267 161 T C 2.037 176.688 174.700 -0.081 0.000 1.036 161 T CA 1.671 63.737 62.100 -0.056 0.000 1.148 161 T CB -0.215 68.630 68.868 -0.038 0.000 0.863 161 T HN 0.185 nan 8.240 nan 0.000 0.436 162 R N 0.323 120.768 120.500 -0.091 0.000 2.105 162 R HA 0.052 4.395 4.340 0.005 0.000 0.239 162 R C 2.498 178.699 176.300 -0.164 0.000 1.135 162 R CA 0.959 56.990 56.100 -0.114 0.000 0.967 162 R CB -0.481 29.745 30.300 -0.123 0.000 0.861 162 R HN 0.323 nan 8.270 nan 0.000 0.442 163 L N 0.001 121.086 121.223 -0.232 0.000 2.027 163 L HA -0.185 4.158 4.340 0.005 0.000 0.206 163 L C 2.393 179.115 176.870 -0.247 0.000 1.074 163 L CA 1.352 55.959 54.840 -0.388 0.000 0.745 163 L CB -0.363 41.393 42.059 -0.505 0.000 0.898 163 L HN 0.231 nan 8.230 nan 0.000 0.433 164 S N -0.150 115.449 115.700 -0.168 0.000 2.365 164 S HA -0.257 4.216 4.470 0.005 0.000 0.225 164 S C 1.992 176.530 174.600 -0.103 0.000 1.039 164 S CA 1.650 59.780 58.200 -0.117 0.000 1.033 164 S CB -0.126 63.023 63.200 -0.084 0.000 0.887 164 S HN 0.428 nan 8.310 nan 0.000 0.447 165 R N 0.122 120.563 120.500 -0.099 0.000 2.092 165 R HA 0.008 4.351 4.340 0.005 0.000 0.231 165 R C 2.579 178.824 176.300 -0.091 0.000 1.119 165 R CA 1.402 57.452 56.100 -0.084 0.000 0.970 165 R CB -0.317 29.937 30.300 -0.077 0.000 0.864 165 R HN 0.264 nan 8.270 nan 0.000 0.440 166 R N 1.090 121.523 120.500 -0.113 0.000 2.091 166 R HA -0.102 4.241 4.340 0.005 0.000 0.238 166 R C 1.865 178.110 176.300 -0.091 0.000 1.136 166 R CA 1.493 57.530 56.100 -0.104 0.000 0.959 166 R CB -0.613 29.612 30.300 -0.125 0.000 0.856 166 R HN 0.036 nan 8.270 nan 0.000 0.437 167 V N 0.702 120.553 119.914 -0.105 0.000 2.270 167 V HA -0.199 3.924 4.120 0.005 0.000 0.245 167 V C 2.376 178.435 176.094 -0.059 0.000 1.043 167 V CA 1.887 64.141 62.300 -0.077 0.000 1.014 167 V CB -0.498 31.274 31.823 -0.084 0.000 0.645 167 V HN 0.295 nan 8.190 nan 0.000 0.447 168 L N -0.320 120.866 121.223 -0.061 0.000 2.042 168 L HA -0.187 4.155 4.340 0.005 0.000 0.210 168 L C 2.827 179.668 176.870 -0.049 0.000 1.076 168 L CA 1.661 56.472 54.840 -0.049 0.000 0.749 168 L CB -0.749 41.281 42.059 -0.048 0.000 0.893 168 L HN 0.278 nan 8.230 nan 0.000 0.432 169 R N 0.663 121.128 120.500 -0.059 0.000 2.066 169 R HA -0.170 4.173 4.340 0.005 0.000 0.232 169 R C 1.761 178.022 176.300 -0.066 0.000 1.131 169 R CA 1.979 58.040 56.100 -0.065 0.000 0.955 169 R CB -0.554 29.697 30.300 -0.081 0.000 0.851 169 R HN 0.293 nan 8.270 nan 0.000 0.432 170 D N 0.471 120.833 120.400 -0.064 0.000 2.123 170 D HA -0.121 4.522 4.640 0.005 0.000 0.196 170 D C 1.986 178.266 176.300 -0.033 0.000 0.992 170 D CA 1.223 55.192 54.000 -0.051 0.000 0.833 170 D CB -0.177 40.604 40.800 -0.032 0.000 0.954 170 D HN 0.284 nan 8.370 nan 0.000 0.455 171 I N 0.274 120.827 120.570 -0.029 0.000 2.226 171 I HA -0.247 3.926 4.170 0.005 0.000 0.245 171 I C 2.116 178.220 176.117 -0.023 0.000 1.100 171 I CA 0.773 62.060 61.300 -0.021 0.000 1.374 171 I CB -0.045 37.942 38.000 -0.021 0.000 1.057 171 I HN -0.045 nan 8.210 nan 0.000 0.413 172 S N 0.346 116.029 115.700 -0.028 0.000 2.309 172 S HA -0.107 4.366 4.470 0.005 0.000 0.206 172 S C 1.799 176.384 174.600 -0.026 0.000 1.028 172 S CA 0.799 58.983 58.200 -0.026 0.000 0.972 172 S CB -0.390 62.794 63.200 -0.027 0.000 0.961 172 S HN 0.360 nan 8.310 nan 0.000 0.449 173 E N 0.781 120.963 120.200 -0.031 0.000 2.268 173 E HA -0.026 4.327 4.350 0.005 0.000 0.195 173 E C 1.596 178.185 176.600 -0.019 0.000 0.995 173 E CA 0.670 57.054 56.400 -0.025 0.000 0.836 173 E CB 0.033 29.713 29.700 -0.033 0.000 0.763 173 E HN 0.290 nan 8.360 nan 0.000 0.491 174 R N -0.711 119.772 120.500 -0.028 0.000 2.476 174 R HA 0.166 4.509 4.340 0.005 0.000 0.276 174 R C 0.354 176.642 176.300 -0.020 0.000 0.941 174 R CA 0.313 56.404 56.100 -0.015 0.000 1.088 174 R CB 1.220 31.506 30.300 -0.024 0.000 1.216 174 R HN 0.057 nan 8.270 nan 0.000 0.533 175 G N 3.075 111.862 108.800 -0.021 0.000 2.325 175 G HA2 -0.281 3.682 3.960 0.005 0.000 0.274 175 G HA3 -0.281 3.682 3.960 0.005 0.000 0.274 175 G C -0.440 174.456 174.900 -0.007 0.000 0.921 175 G CA 0.233 45.322 45.100 -0.018 0.000 1.340 175 G HN 0.073 nan 8.290 nan 0.000 0.447 176 R N 0.272 120.773 120.500 0.003 0.000 2.803 176 R HA 0.511 4.854 4.340 0.005 0.000 0.276 176 R C -0.428 175.883 176.300 0.020 0.000 0.978 176 R CA -1.141 54.972 56.100 0.022 0.000 0.939 176 R CB 1.408 31.728 30.300 0.033 0.000 1.179 176 R HN 0.475 nan 8.270 nan 0.000 0.472 177 D N 1.644 122.063 120.400 0.031 0.000 2.264 177 D HA 0.020 4.663 4.640 0.005 0.000 0.250 177 D C 1.389 177.706 176.300 0.028 0.000 1.113 177 D CA -0.504 53.512 54.000 0.026 0.000 0.871 177 D CB 0.967 41.786 40.800 0.032 0.000 1.167 177 D HN 0.287 nan 8.370 nan 0.000 0.447 178 L N 3.963 125.196 121.223 0.016 0.000 1.991 178 L HA -0.221 4.122 4.340 0.005 0.000 0.221 178 L C 1.448 178.332 176.870 0.024 0.000 1.079 178 L CA 2.015 56.862 54.840 0.012 0.000 0.778 178 L CB -0.789 41.271 42.059 0.003 0.000 0.893 178 L HN 0.633 nan 8.230 nan 0.000 0.437 179 E N -0.123 120.093 120.200 0.027 0.000 2.058 179 E HA -0.285 4.068 4.350 0.005 0.000 0.194 179 E C 2.242 178.874 176.600 0.054 0.000 0.997 179 E CA 2.055 58.476 56.400 0.035 0.000 0.801 179 E CB -0.488 29.231 29.700 0.032 0.000 0.746 179 E HN 0.813 nan 8.360 nan 0.000 0.450 180 Q N 1.179 121.016 119.800 0.061 0.000 2.170 180 Q HA -0.086 4.256 4.340 0.005 0.000 0.203 180 Q C 2.185 178.249 176.000 0.108 0.000 0.976 180 Q CA 1.456 57.311 55.803 0.087 0.000 0.858 180 Q CB -0.862 27.930 28.738 0.090 0.000 0.907 180 Q HN 0.376 nan 8.270 nan 0.000 0.433 181 I N -0.086 120.535 120.570 0.086 0.000 2.133 181 I HA -0.208 3.965 4.170 0.005 0.000 0.238 181 I C 2.512 178.702 176.117 0.123 0.000 1.074 181 I CA 1.158 62.515 61.300 0.095 0.000 1.342 181 I CB -0.269 37.758 38.000 0.045 0.000 1.053 181 I HN 0.314 nan 8.210 nan 0.000 0.404 182 L N -0.012 121.262 121.223 0.085 0.000 2.043 182 L HA -0.258 4.085 4.340 0.005 0.000 0.212 182 L C 2.737 179.695 176.870 0.147 0.000 1.075 182 L CA 1.597 56.499 54.840 0.103 0.000 0.752 182 L CB -0.664 41.428 42.059 0.054 0.000 0.891 182 L HN 0.283 nan 8.230 nan 0.000 0.432 183 S N -0.829 114.937 115.700 0.111 0.000 2.383 183 S HA -0.238 4.235 4.470 0.005 0.000 0.227 183 S C 1.989 176.652 174.600 0.106 0.000 1.026 183 S CA 1.366 59.618 58.200 0.086 0.000 0.981 183 S CB -0.092 63.150 63.200 0.069 0.000 0.818 183 S HN 0.477 nan 8.310 nan 0.000 0.472 184 Q N -1.076 118.836 119.800 0.187 0.000 2.119 184 Q HA -0.166 4.177 4.340 0.005 0.000 0.201 184 Q C 1.897 178.064 176.000 0.278 0.000 0.972 184 Q CA 1.474 57.454 55.803 0.295 0.000 0.847 184 Q CB -0.351 28.575 28.738 0.314 0.000 0.903 184 Q HN 0.749 nan 8.270 nan 0.000 0.433 185 Y N 0.965 121.335 120.300 0.116 0.000 2.114 185 Y HA -0.244 4.308 4.550 0.005 0.000 0.284 185 Y C 1.979 177.916 175.900 0.061 0.000 1.143 185 Y CA 1.589 59.744 58.100 0.091 0.000 1.135 185 Y CB -0.178 38.312 38.460 0.050 0.000 0.980 185 Y HN 0.143 nan 8.280 nan 0.000 0.499 186 I N -0.503 120.102 120.570 0.059 0.000 2.226 186 I HA -0.265 3.908 4.170 0.005 0.000 0.245 186 I C 2.192 178.218 176.117 -0.152 0.000 1.100 186 I CA 1.861 63.129 61.300 -0.053 0.000 1.374 186 I CB -1.814 36.200 38.000 0.023 0.000 1.057 186 I HN 0.259 nan 8.210 nan 0.000 0.413 187 T N 0.546 114.972 114.554 -0.214 0.000 2.851 187 T HA -0.018 4.335 4.350 0.005 0.000 0.262 187 T C 1.545 175.889 174.700 -0.594 0.000 1.043 187 T CA 1.378 63.185 62.100 -0.487 0.000 1.140 187 T CB -0.053 68.336 68.868 -0.799 0.000 0.872 187 T HN 0.121 nan 8.240 nan 0.000 0.446 188 F N -0.200 119.744 119.950 -0.009 0.000 2.532 188 F HA 0.274 4.804 4.527 0.005 0.000 0.276 188 F C 2.268 178.070 175.800 0.004 0.000 0.911 188 F CA -0.265 57.740 58.000 0.010 0.000 1.196 188 F CB -0.866 38.152 39.000 0.029 0.000 1.087 188 F HN -0.169 nan 8.300 nan 0.000 0.775 189 V N 1.188 121.203 119.914 0.168 0.000 2.233 189 V HA -0.334 3.788 4.120 0.005 0.000 0.247 189 V C 2.437 178.471 176.094 -0.100 0.000 1.050 189 V CA 2.482 64.811 62.300 0.049 0.000 1.010 189 V CB -0.858 30.998 31.823 0.055 0.000 0.637 189 V HN 0.248 nan 8.190 nan 0.000 0.444 190 K N 1.369 121.470 120.400 -0.498 0.000 2.020 190 K HA -0.161 4.162 4.320 0.005 0.000 0.212 190 K C -0.094 176.501 176.600 -0.009 0.000 1.050 190 K CA 2.250 58.319 56.287 -0.364 0.000 0.929 190 K CB -1.695 30.470 32.500 -0.558 0.000 0.714 190 K HN 0.378 nan 8.250 nan 0.000 0.443 191 P HA -0.105 nan 4.420 nan 0.000 0.215 191 P C 0.878 178.252 177.300 0.124 0.000 1.153 191 P CA 2.036 65.162 63.100 0.044 0.000 0.853 191 P CB -0.143 31.570 31.700 0.022 0.000 0.788 192 A N -1.122 121.832 122.820 0.224 0.000 1.930 192 A HA -0.176 4.147 4.320 0.005 0.000 0.217 192 A C 2.069 179.856 177.584 0.339 0.000 1.175 192 A CA 1.150 53.413 52.037 0.377 0.000 0.627 192 A CB -1.855 17.365 19.000 0.366 0.000 0.815 192 A HN 0.173 nan 8.150 nan 0.000 0.443 193 F N 1.188 121.223 119.950 0.141 0.000 2.216 193 F HA -0.146 4.383 4.527 0.004 0.000 0.300 193 F C 1.983 177.850 175.800 0.112 0.000 1.085 193 F CA 2.126 60.207 58.000 0.135 0.000 1.326 193 F CB -0.079 38.983 39.000 0.103 0.000 1.027 193 F HN 0.382 nan 8.300 nan 0.000 0.497 194 E N -0.274 119.927 120.200 0.002 0.000 2.140 194 E HA -0.102 4.251 4.350 0.005 0.000 0.191 194 E C 1.913 178.408 176.600 -0.174 0.000 0.973 194 E CA 1.104 57.423 56.400 -0.135 0.000 0.829 194 E CB -0.116 29.583 29.700 -0.003 0.000 0.781 194 E HN 0.568 nan 8.360 nan 0.000 0.466 195 E N -0.218 119.869 120.200 -0.188 0.000 2.170 195 E HA -0.036 4.317 4.350 0.005 0.000 0.191 195 E C 1.092 177.359 176.600 -0.554 0.000 0.981 195 E CA 0.797 56.932 56.400 -0.441 0.000 0.830 195 E CB 0.161 29.449 29.700 -0.686 0.000 0.775 195 E HN 0.212 nan 8.360 nan 0.000 0.470 196 F N -1.379 118.559 119.950 -0.020 0.000 2.711 196 F HA 0.166 4.696 4.527 0.005 0.000 0.296 196 F C 1.992 177.836 175.800 0.073 0.000 1.096 196 F CA -0.397 57.623 58.000 0.034 0.000 1.280 196 F CB -0.152 38.768 39.000 -0.134 0.000 1.060 196 F HN 0.102 nan 8.300 nan 0.000 0.608 197 C N 0.714 120.098 119.300 0.141 0.000 2.544 197 C HA 0.092 4.555 4.460 0.005 0.000 0.280 197 C C 2.659 177.631 174.990 -0.030 0.000 1.295 197 C CA 0.578 59.647 59.018 0.087 0.000 1.702 197 C CB -1.059 26.705 27.740 0.040 0.000 2.090 197 C HN 0.454 nan 8.230 nan 0.000 0.493 198 L N 1.275 122.313 121.223 -0.309 0.000 2.081 198 L HA -0.111 4.232 4.340 0.005 0.000 0.212 198 L C -0.624 176.116 176.870 -0.218 0.000 1.080 198 L CA 1.724 56.358 54.840 -0.343 0.000 0.754 198 L CB -1.723 40.096 42.059 -0.400 0.000 0.893 198 L HN 0.315 nan 8.230 nan 0.000 0.433 199 P HA -0.098 nan 4.420 nan 0.000 0.230 199 P C 1.398 178.648 177.300 -0.083 0.000 1.158 199 P CA 1.214 64.258 63.100 -0.094 0.000 0.769 199 P CB -0.063 31.621 31.700 -0.026 0.000 0.807 200 T N -4.486 110.096 114.554 0.046 0.000 3.065 200 T HA 0.097 4.450 4.350 0.005 0.000 0.252 200 T C 1.731 176.497 174.700 0.111 0.000 1.099 200 T CA 0.077 62.311 62.100 0.223 0.000 1.063 200 T CB -0.375 68.809 68.868 0.528 0.000 0.948 200 T HN -0.021 nan 8.240 nan 0.000 0.506 201 K N 2.270 122.582 120.400 -0.148 0.000 2.113 201 K HA -0.209 4.114 4.320 0.005 0.000 0.208 201 K C 2.313 178.749 176.600 -0.274 0.000 1.047 201 K CA 1.806 57.844 56.287 -0.414 0.000 0.928 201 K CB -0.213 31.768 32.500 -0.865 0.000 0.716 201 K HN 0.662 nan 8.250 nan 0.000 0.446 202 K N -0.777 119.399 120.400 -0.373 0.000 2.281 202 K HA -0.174 4.149 4.320 0.005 0.000 0.203 202 K C 1.203 177.606 176.600 -0.329 0.000 1.046 202 K CA 1.439 57.498 56.287 -0.380 0.000 0.938 202 K CB -0.322 31.892 32.500 -0.477 0.000 0.737 202 K HN 0.162 nan 8.250 nan 0.000 0.458 203 Y N 1.512 121.773 120.300 -0.065 0.000 2.546 203 Y HA 0.262 4.815 4.550 0.006 0.000 0.287 203 Y C 1.332 177.121 175.900 -0.186 0.000 1.158 203 Y CA -0.421 57.605 58.100 -0.122 0.000 1.307 203 Y CB -0.454 37.914 38.460 -0.154 0.000 1.036 203 Y HN 0.143 nan 8.280 nan 0.000 0.532 204 A N 0.283 123.094 122.820 -0.015 0.000 2.346 204 A HA 0.105 4.428 4.320 0.005 0.000 0.252 204 A C 1.073 178.660 177.584 0.004 0.000 1.089 204 A CA -0.030 52.004 52.037 -0.004 0.000 0.797 204 A CB 0.294 19.415 19.000 0.201 0.000 1.047 204 A HN 0.319 nan 8.150 nan 0.000 0.494 205 D N -0.757 119.650 120.400 0.013 0.000 2.262 205 D HA 0.134 4.777 4.640 0.005 0.000 0.212 205 D C -0.214 176.093 176.300 0.012 0.000 0.964 205 D CA 1.332 55.333 54.000 0.003 0.000 0.875 205 D CB 0.433 41.230 40.800 -0.005 0.000 0.996 205 D HN 0.202 nan 8.370 nan 0.000 0.497 206 V N 1.702 121.647 119.914 0.051 0.000 2.733 206 V HA 0.326 4.449 4.120 0.005 0.000 0.306 206 V C -0.439 175.728 176.094 0.122 0.000 1.084 206 V CA -0.671 61.666 62.300 0.061 0.000 0.905 206 V CB 2.812 34.662 31.823 0.045 0.000 1.010 206 V HN -0.080 nan 8.190 nan 0.000 0.424 207 I N 5.327 125.965 120.570 0.113 0.000 2.321 207 I HA 0.455 4.628 4.170 0.005 0.000 0.291 207 I C -0.426 175.777 176.117 0.144 0.000 0.998 207 I CA -0.356 61.049 61.300 0.176 0.000 1.227 207 I CB 1.481 39.549 38.000 0.114 0.000 1.368 207 I HN 0.459 nan 8.210 nan 0.000 0.466 208 I N 9.110 129.780 120.570 0.166 0.000 2.287 208 I HA 0.258 4.430 4.170 0.005 0.000 0.290 208 I C -2.106 174.075 176.117 0.106 0.000 1.069 208 I CA -1.830 59.535 61.300 0.109 0.000 1.237 208 I CB 0.607 38.656 38.000 0.081 0.000 1.418 208 I HN 0.250 nan 8.210 nan 0.000 0.481 209 P HA 0.203 nan 4.420 nan 0.000 0.278 209 P C -0.076 177.257 177.300 0.054 0.000 1.238 209 P CA -0.103 63.044 63.100 0.078 0.000 0.794 209 P CB 1.055 32.793 31.700 0.063 0.000 0.955 210 R N 0.514 121.043 120.500 0.048 0.000 3.922 210 R HA -0.219 4.124 4.340 0.005 0.000 0.447 210 R C 1.196 177.507 176.300 0.018 0.000 1.035 210 R CA 0.892 57.009 56.100 0.028 0.000 1.289 210 R CB -2.439 27.875 30.300 0.023 0.000 1.906 210 R HN 0.937 nan 8.270 nan 0.000 0.540 211 G N -0.481 108.333 108.800 0.023 0.000 2.550 211 G HA2 -0.342 3.621 3.960 0.005 0.000 0.277 211 G HA3 -0.342 3.621 3.960 0.005 0.000 0.277 211 G C 0.746 175.650 174.900 0.007 0.000 1.190 211 G CA 1.034 46.138 45.100 0.006 0.000 0.971 211 G HN 0.816 nan 8.290 nan 0.000 0.559 212 A N -0.648 122.170 122.820 -0.003 0.000 2.178 212 A HA 0.139 4.462 4.320 0.005 0.000 0.218 212 A C 1.845 179.432 177.584 0.005 0.000 1.157 212 A CA 2.369 54.407 52.037 0.001 0.000 0.689 212 A CB -0.395 18.602 19.000 -0.006 0.000 0.787 212 A HN 0.591 nan 8.150 nan 0.000 0.465 213 D N -0.128 120.275 120.400 0.005 0.000 2.317 213 D HA -0.053 4.590 4.640 0.005 0.000 0.211 213 D C 0.536 176.843 176.300 0.012 0.000 0.966 213 D CA 0.369 54.373 54.000 0.007 0.000 0.876 213 D CB -0.264 40.540 40.800 0.005 0.000 0.927 213 D HN 0.295 nan 8.370 nan 0.000 0.519 214 N N 1.380 120.090 118.700 0.016 0.000 2.739 214 N HA 0.049 4.792 4.740 0.005 0.000 0.266 214 N C 1.076 176.599 175.510 0.022 0.000 1.168 214 N CA -0.024 53.039 53.050 0.021 0.000 1.055 214 N CB 0.082 38.586 38.487 0.028 0.000 1.393 214 N HN 0.147 nan 8.380 nan 0.000 0.514 215 L N 1.453 122.688 121.223 0.019 0.000 2.093 215 L HA -0.126 4.217 4.340 0.005 0.000 0.208 215 L C 2.066 178.950 176.870 0.023 0.000 1.085 215 L CA 0.672 55.525 54.840 0.020 0.000 0.755 215 L CB -0.165 41.904 42.059 0.017 0.000 0.904 215 L HN 0.243 nan 8.230 nan 0.000 0.435 216 V N 0.354 120.281 119.914 0.022 0.000 2.255 216 V HA -0.330 3.793 4.120 0.005 0.000 0.247 216 V C 2.782 178.892 176.094 0.027 0.000 1.051 216 V CA 2.056 64.370 62.300 0.023 0.000 1.018 216 V CB -0.982 30.853 31.823 0.020 0.000 0.641 216 V HN 0.494 nan 8.190 nan 0.000 0.445 217 A N -0.372 122.466 122.820 0.030 0.000 1.898 217 A HA -0.123 4.200 4.320 0.005 0.000 0.216 217 A C 2.187 179.795 177.584 0.040 0.000 1.181 217 A CA 1.738 53.796 52.037 0.035 0.000 0.620 217 A CB -0.533 18.490 19.000 0.039 0.000 0.819 217 A HN 0.511 nan 8.150 nan 0.000 0.442 218 I N -0.008 120.585 120.570 0.039 0.000 2.226 218 I HA -0.249 3.924 4.170 0.005 0.000 0.245 218 I C 2.171 178.316 176.117 0.047 0.000 1.100 218 I CA 1.043 62.369 61.300 0.043 0.000 1.374 218 I CB -0.476 37.545 38.000 0.035 0.000 1.057 218 I HN 0.343 nan 8.210 nan 0.000 0.413 219 N N 0.786 119.510 118.700 0.039 0.000 2.120 219 N HA -0.149 4.594 4.740 0.005 0.000 0.188 219 N C 1.859 177.398 175.510 0.049 0.000 1.024 219 N CA 1.289 54.362 53.050 0.040 0.000 0.852 219 N CB -0.256 38.250 38.487 0.031 0.000 1.003 219 N HN 0.151 nan 8.380 nan 0.000 0.424 220 L N 1.606 122.858 121.223 0.048 0.000 1.989 220 L HA -0.112 4.231 4.340 0.005 0.000 0.211 220 L C 2.300 179.221 176.870 0.085 0.000 1.071 220 L CA 1.179 56.052 54.840 0.055 0.000 0.749 220 L CB -0.869 41.213 42.059 0.038 0.000 0.890 220 L HN 0.151 nan 8.230 nan 0.000 0.431 221 I N -1.549 119.070 120.570 0.083 0.000 2.151 221 I HA -0.338 3.835 4.170 0.005 0.000 0.243 221 I C 2.378 178.583 176.117 0.147 0.000 1.080 221 I CA 1.114 62.487 61.300 0.122 0.000 1.339 221 I CB -0.413 37.648 38.000 0.102 0.000 1.039 221 I HN 0.053 nan 8.210 nan 0.000 0.409 222 V N 0.344 120.318 119.914 0.099 0.000 2.287 222 V HA -0.332 3.791 4.120 0.005 0.000 0.248 222 V C 2.482 178.618 176.094 0.069 0.000 1.053 222 V CA 2.161 64.509 62.300 0.080 0.000 1.027 222 V CB -0.721 31.135 31.823 0.055 0.000 0.646 222 V HN 0.444 nan 8.190 nan 0.000 0.447 223 Q N 0.221 120.064 119.800 0.071 0.000 2.077 223 Q HA -0.284 4.059 4.340 0.005 0.000 0.206 223 Q C 2.118 178.158 176.000 0.068 0.000 0.989 223 Q CA 2.578 58.416 55.803 0.058 0.000 0.853 223 Q CB -0.644 28.131 28.738 0.062 0.000 0.907 223 Q HN 0.832 nan 8.270 nan 0.000 0.418 224 H N -0.544 118.536 119.070 0.016 0.000 2.353 224 H HA -0.042 4.517 4.556 0.005 0.000 0.300 224 H C 1.731 177.049 175.328 -0.017 0.000 1.090 224 H CA 2.067 58.123 56.048 0.014 0.000 1.327 224 H CB -0.194 29.595 29.762 0.046 0.000 1.383 224 H HN 0.366 nan 8.280 nan 0.000 0.508 225 I N 0.094 120.650 120.570 -0.023 0.000 2.286 225 I HA -0.280 3.893 4.170 0.005 0.000 0.248 225 I C 2.357 178.349 176.117 -0.208 0.000 1.115 225 I CA 1.396 62.617 61.300 -0.132 0.000 1.392 225 I CB -0.360 37.660 38.000 0.034 0.000 1.065 225 I HN 0.436 nan 8.210 nan 0.000 0.418 226 Q N 0.535 120.268 119.800 -0.112 0.000 2.046 226 Q HA -0.212 4.130 4.340 0.005 0.000 0.200 226 Q C 1.855 177.772 176.000 -0.139 0.000 0.975 226 Q CA 1.560 57.302 55.803 -0.102 0.000 0.836 226 Q CB -0.108 28.602 28.738 -0.047 0.000 0.896 226 Q HN 0.447 nan 8.270 nan 0.000 0.428 227 D N 0.795 121.108 120.400 -0.145 0.000 2.116 227 D HA -0.181 4.461 4.640 0.005 0.000 0.193 227 D C 1.814 177.993 176.300 -0.202 0.000 0.998 227 D CA 1.152 55.066 54.000 -0.145 0.000 0.836 227 D CB -0.238 40.487 40.800 -0.124 0.000 0.951 227 D HN 0.244 nan 8.370 nan 0.000 0.449 228 I N -0.034 120.337 120.570 -0.332 0.000 2.286 228 I HA -0.237 3.936 4.170 0.005 0.000 0.248 228 I C 2.055 177.985 176.117 -0.312 0.000 1.115 228 I CA 0.463 61.541 61.300 -0.369 0.000 1.392 228 I CB -0.014 37.619 38.000 -0.612 0.000 1.065 228 I HN -0.006 nan 8.210 nan 0.000 0.418 229 L N 0.773 121.811 121.223 -0.309 0.000 2.044 229 L HA -0.069 4.274 4.340 0.005 0.000 0.205 229 L C 1.356 178.151 176.870 -0.126 0.000 1.075 229 L CA 1.686 56.397 54.840 -0.214 0.000 0.747 229 L CB -1.444 40.506 42.059 -0.181 0.000 0.903 229 L HN 0.391 nan 8.230 nan 0.000 0.435 230 N N 0.000 118.636 118.700 -0.107 0.000 1.763 230 N HA 0.000 4.743 4.740 0.005 0.000 0.220 230 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 230 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667