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 1oij_1_D DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVXXX XXXXXXXXXX XXXXXXXXXX XANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNXXXXXXXX XXXXXXXXXX XXXXXXXXXY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTR 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.879 176.870 0.015 0.000 1.165 13 L CA 0.000 54.849 54.840 0.015 0.000 0.813 13 L CB 0.000 42.071 42.059 0.021 0.000 0.961 14 E N 4.828 125.036 120.200 0.013 0.000 2.129 14 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 14 E C -0.883 175.726 176.600 0.014 0.000 0.900 14 E CA -0.607 55.799 56.400 0.010 0.000 0.755 14 E CB 1.449 31.150 29.700 0.001 0.000 1.117 14 E HN 0.554 nan 8.360 nan 0.000 0.410 15 L N 1.766 123.001 121.223 0.019 0.000 2.466 15 L HA 0.185 4.525 4.340 -0.000 0.000 0.257 15 L C 0.542 177.410 176.870 -0.003 0.000 1.189 15 L CA -0.415 54.440 54.840 0.024 0.000 0.813 15 L CB 0.407 42.491 42.059 0.041 0.000 1.118 15 L HN 0.498 nan 8.230 nan 0.000 0.471 16 D N 1.389 121.797 120.400 0.012 0.000 2.470 16 D HA 0.214 4.853 4.640 -0.000 0.000 0.226 16 D C -0.831 175.454 176.300 -0.025 0.000 1.196 16 D CA -0.098 53.905 54.000 0.006 0.000 0.979 16 D CB 0.336 41.191 40.800 0.092 0.000 1.059 16 D HN 0.035 nan 8.370 nan 0.000 0.515 17 V N 5.269 125.080 119.914 -0.172 0.000 2.394 17 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 17 V C 0.095 175.941 176.094 -0.412 0.000 1.031 17 V CA -0.654 61.520 62.300 -0.209 0.000 0.881 17 V CB 1.436 33.162 31.823 -0.161 0.000 0.982 17 V HN 0.475 nan 8.190 nan 0.000 0.451 18 H N 4.727 123.716 119.070 -0.135 0.000 2.786 18 H HA 0.307 4.863 4.556 -0.000 0.000 0.284 18 H C -2.590 172.666 175.328 -0.120 0.000 1.104 18 H CA -1.924 54.065 56.048 -0.098 0.000 1.339 18 H CB 1.685 31.417 29.762 -0.051 0.000 1.427 18 H HN 0.444 nan 8.280 nan 0.000 0.497 19 P HA -0.095 nan 4.420 nan 0.000 0.265 19 P C 0.935 178.247 177.300 0.021 0.000 1.187 19 P CA 0.144 63.189 63.100 -0.092 0.000 0.766 19 P CB 1.493 33.162 31.700 -0.052 0.000 0.820 20 V N 2.087 122.035 119.914 0.056 0.000 2.490 20 V HA 0.180 4.300 4.120 -0.000 0.000 0.238 20 V C 1.015 177.154 176.094 0.075 0.000 1.056 20 V CA 1.683 64.037 62.300 0.091 0.000 1.075 20 V CB -0.767 31.155 31.823 0.165 0.000 0.746 20 V HN 0.605 nan 8.190 nan 0.000 0.479 21 A N -0.252 122.625 122.820 0.095 0.000 2.309 21 A HA 0.673 4.993 4.320 -0.000 0.000 0.317 21 A C 1.340 178.969 177.584 0.074 0.000 1.134 21 A CA 0.239 52.325 52.037 0.082 0.000 0.866 21 A CB 0.828 19.891 19.000 0.105 0.000 1.329 21 A HN 0.343 nan 8.150 nan 0.000 0.477 22 G N -1.064 107.772 108.800 0.061 0.000 2.484 22 G HA2 0.004 3.964 3.960 -0.000 0.000 0.218 22 G HA3 0.004 3.964 3.960 -0.000 0.000 0.218 22 G C 1.107 176.046 174.900 0.065 0.000 1.130 22 G CA 0.647 45.780 45.100 0.054 0.000 0.784 22 G HN 0.647 nan 8.290 nan 0.000 0.543 23 R N -1.213 119.332 120.500 0.075 0.000 2.531 23 R HA 0.528 4.868 4.340 -0.000 0.000 0.316 23 R C -0.350 176.006 176.300 0.094 0.000 0.955 23 R CA -0.124 56.020 56.100 0.073 0.000 1.120 23 R CB 0.909 31.243 30.300 0.056 0.000 1.361 23 R HN 0.355 nan 8.270 nan 0.000 0.534 24 I N -1.090 119.552 120.570 0.120 0.000 2.800 24 I HA 0.500 4.670 4.170 -0.000 0.000 0.294 24 I C -1.736 174.471 176.117 0.150 0.000 1.538 24 I CA -0.229 61.154 61.300 0.137 0.000 1.010 24 I CB 2.171 40.256 38.000 0.142 0.000 1.381 24 I HN 0.218 nan 8.210 nan 0.000 0.462 25 G N 4.548 113.422 108.800 0.123 0.000 3.055 25 G HA2 0.518 4.478 3.960 -0.000 0.000 0.686 25 G HA3 0.518 4.478 3.960 -0.000 0.000 0.686 25 G C -1.160 173.755 174.900 0.025 0.000 1.087 25 G CA -0.237 44.930 45.100 0.112 0.000 0.779 25 G HN 1.702 nan 8.290 nan 0.000 0.599 26 A N 1.654 124.429 122.820 -0.075 0.000 2.517 26 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 26 A C -0.285 177.236 177.584 -0.105 0.000 1.050 26 A CA 0.111 52.031 52.037 -0.196 0.000 0.694 26 A CB 1.722 20.301 19.000 -0.702 0.000 1.277 26 A HN 1.224 nan 8.150 nan 0.000 0.400 27 E N 2.041 122.234 120.200 -0.011 0.000 2.283 27 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 27 E C -1.094 175.414 176.600 -0.155 0.000 1.027 27 E CA -0.321 56.048 56.400 -0.051 0.000 0.843 27 E CB 0.633 30.388 29.700 0.091 0.000 1.062 27 E HN 0.540 nan 8.360 nan 0.000 0.401 28 I N 4.896 125.237 120.570 -0.382 0.000 2.362 28 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 28 I C 0.252 176.289 176.117 -0.133 0.000 0.994 28 I CA -0.574 60.538 61.300 -0.313 0.000 1.158 28 I CB 1.383 39.034 38.000 -0.582 0.000 1.315 28 I HN 0.406 nan 8.210 nan 0.000 0.451 29 R N 3.351 123.869 120.500 0.032 0.000 2.573 29 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 29 R C 0.811 177.168 176.300 0.094 0.000 1.009 29 R CA -0.238 55.906 56.100 0.072 0.000 1.059 29 R CB 1.235 31.577 30.300 0.070 0.000 1.112 29 R HN 0.892 nan 8.270 nan 0.000 0.517 30 G N 0.027 108.881 108.800 0.091 0.000 2.143 30 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 30 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 30 G C -0.386 174.566 174.900 0.087 0.000 0.991 30 G CA 0.042 45.187 45.100 0.075 0.000 0.689 30 G HN 0.352 nan 8.290 nan 0.000 0.522 31 V N 0.311 120.307 119.914 0.137 0.000 2.483 31 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 31 V C 0.290 176.429 176.094 0.075 0.000 1.027 31 V CA -1.016 61.360 62.300 0.126 0.000 0.855 31 V CB 1.916 33.885 31.823 0.244 0.000 0.995 31 V HN 0.316 nan 8.190 nan 0.000 0.424 32 K N 5.410 125.793 120.400 -0.027 0.000 2.267 32 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 32 K C -0.463 176.042 176.600 -0.158 0.000 1.078 32 K CA -0.503 55.721 56.287 -0.104 0.000 0.903 32 K CB 0.530 32.886 32.500 -0.240 0.000 1.111 32 K HN 0.611 nan 8.250 nan 0.000 0.475 33 L N 3.449 124.534 121.223 -0.229 0.000 2.485 33 L HA 0.098 4.438 4.340 -0.000 0.000 0.275 33 L C 0.333 177.083 176.870 -0.200 0.000 1.207 33 L CA 0.331 54.847 54.840 -0.540 0.000 0.855 33 L CB 0.694 42.114 42.059 -1.064 0.000 1.114 33 L HN 0.854 nan 8.230 nan 0.000 0.485 34 S N 1.416 117.033 115.700 -0.138 0.000 2.627 34 S HA 0.348 4.818 4.470 -0.000 0.000 0.268 34 S C -2.663 172.035 174.600 0.163 0.000 1.130 34 S CA -0.997 57.232 58.200 0.048 0.000 0.819 34 S CB 1.662 64.873 63.200 0.017 0.000 1.100 34 S HN 0.294 nan 8.310 nan 0.000 0.465 35 P HA 0.177 nan 4.420 nan 0.000 0.239 35 P C -0.107 177.234 177.300 0.067 0.000 1.184 35 P CA 0.756 63.917 63.100 0.102 0.000 0.760 35 P CB -0.125 31.613 31.700 0.062 0.000 0.884 36 D N -1.294 119.141 120.400 0.058 0.000 2.395 36 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 36 D C 0.587 176.907 176.300 0.032 0.000 1.110 36 D CA -0.018 54.001 54.000 0.032 0.000 0.835 36 D CB 0.275 41.085 40.800 0.015 0.000 0.965 36 D HN 0.212 nan 8.370 nan 0.000 0.505 37 L N 2.442 123.700 121.223 0.057 0.000 2.490 37 L HA 0.007 4.347 4.340 -0.000 0.000 0.274 37 L C 0.855 177.749 176.870 0.040 0.000 1.201 37 L CA -0.232 54.641 54.840 0.054 0.000 0.869 37 L CB 0.386 42.507 42.059 0.103 0.000 1.123 37 L HN 0.008 nan 8.230 nan 0.000 0.484 38 D N 2.192 122.610 120.400 0.029 0.000 2.398 38 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 38 D C 0.844 177.157 176.300 0.021 0.000 1.227 38 D CA -0.092 53.920 54.000 0.020 0.000 0.980 38 D CB 0.873 41.682 40.800 0.015 0.000 1.106 38 D HN 0.489 nan 8.370 nan 0.000 0.493 39 A N 0.288 123.115 122.820 0.012 0.000 1.933 39 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 39 A C 2.167 179.759 177.584 0.013 0.000 1.175 39 A CA 2.181 54.223 52.037 0.008 0.000 0.628 39 A CB -1.250 17.751 19.000 0.001 0.000 0.814 39 A HN 0.699 nan 8.150 nan 0.000 0.444 40 A N -0.933 121.897 122.820 0.016 0.000 1.902 40 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 40 A C 2.314 179.917 177.584 0.032 0.000 1.181 40 A CA 2.334 54.383 52.037 0.020 0.000 0.623 40 A CB -1.170 17.840 19.000 0.018 0.000 0.818 40 A HN 0.425 nan 8.150 nan 0.000 0.443 41 T N -0.522 114.056 114.554 0.040 0.000 2.770 41 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 41 T C 1.904 176.650 174.700 0.077 0.000 1.039 41 T CA 1.456 63.593 62.100 0.061 0.000 1.142 41 T CB -0.411 68.494 68.868 0.061 0.000 0.868 41 T HN 0.137 nan 8.240 nan 0.000 0.435 42 V N 1.658 121.611 119.914 0.064 0.000 2.332 42 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 42 V C 2.550 178.668 176.094 0.040 0.000 1.055 42 V CA 2.026 64.360 62.300 0.057 0.000 1.038 42 V CB -0.599 31.234 31.823 0.017 0.000 0.651 42 V HN 0.579 nan 8.190 nan 0.000 0.450 43 E N 0.382 120.598 120.200 0.027 0.000 2.077 43 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 43 E C 2.207 178.827 176.600 0.032 0.000 0.989 43 E CA 1.492 57.904 56.400 0.020 0.000 0.800 43 E CB -0.247 29.460 29.700 0.011 0.000 0.746 43 E HN 0.558 nan 8.360 nan 0.000 0.452 44 A N 1.057 123.904 122.820 0.045 0.000 1.933 44 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 44 A C 2.174 179.804 177.584 0.077 0.000 1.175 44 A CA 1.232 53.300 52.037 0.052 0.000 0.628 44 A CB -0.587 18.446 19.000 0.055 0.000 0.814 44 A HN 0.353 nan 8.150 nan 0.000 0.444 45 I N -0.452 120.187 120.570 0.114 0.000 2.163 45 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 45 I C 2.768 178.950 176.117 0.108 0.000 1.085 45 I CA 1.407 62.808 61.300 0.169 0.000 1.347 45 I CB -0.388 37.758 38.000 0.243 0.000 1.044 45 I HN 0.373 nan 8.210 nan 0.000 0.408 46 Q N 0.519 120.357 119.800 0.063 0.000 2.084 46 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 46 Q C 2.460 178.470 176.000 0.017 0.000 0.978 46 Q CA 1.851 57.671 55.803 0.028 0.000 0.844 46 Q CB -0.427 28.314 28.738 0.005 0.000 0.898 46 Q HN 0.593 nan 8.270 nan 0.000 0.426 47 A N 1.147 123.975 122.820 0.014 0.000 1.902 47 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 47 A C 2.332 179.907 177.584 -0.014 0.000 1.181 47 A CA 1.884 53.916 52.037 -0.009 0.000 0.623 47 A CB -0.630 18.367 19.000 -0.006 0.000 0.818 47 A HN 0.373 nan 8.150 nan 0.000 0.443 48 A N -0.763 122.077 122.820 0.033 0.000 1.969 48 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 48 A C 2.095 179.719 177.584 0.067 0.000 1.169 48 A CA 1.583 53.675 52.037 0.091 0.000 0.635 48 A CB -0.515 18.552 19.000 0.112 0.000 0.810 48 A HN 0.638 nan 8.150 nan 0.000 0.445 49 L N -0.171 121.070 121.223 0.029 0.000 2.017 49 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 49 L C 2.362 179.219 176.870 -0.021 0.000 1.073 49 L CA 1.859 56.702 54.840 0.005 0.000 0.745 49 L CB -0.527 41.541 42.059 0.016 0.000 0.894 49 L HN 0.138 nan 8.230 nan 0.000 0.432 50 V N 0.009 119.895 119.914 -0.046 0.000 2.343 50 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 50 V C 2.792 178.787 176.094 -0.166 0.000 1.051 50 V CA 2.112 64.344 62.300 -0.112 0.000 1.036 50 V CB -0.702 31.033 31.823 -0.146 0.000 0.654 50 V HN 0.530 nan 8.190 nan 0.000 0.451 51 R N -0.979 119.399 120.500 -0.203 0.000 2.075 51 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 51 R C 2.185 178.246 176.300 -0.400 0.000 1.126 51 R CA 1.569 57.457 56.100 -0.352 0.000 0.963 51 R CB -0.117 29.881 30.300 -0.503 0.000 0.858 51 R HN 0.587 nan 8.270 nan 0.000 0.435 52 H N -0.758 118.273 119.070 -0.065 0.000 2.622 52 H HA 0.205 4.761 4.556 -0.000 0.000 0.269 52 H C 0.629 175.912 175.328 -0.074 0.000 0.977 52 H CA 0.507 56.516 56.048 -0.066 0.000 1.179 52 H CB 0.958 30.667 29.762 -0.089 0.000 1.458 52 H HN 0.070 nan 8.280 nan 0.000 0.531 53 K N -0.510 119.896 120.400 0.010 0.000 3.658 53 K HA -0.171 4.149 4.320 -0.000 0.000 0.372 53 K C 0.093 176.659 176.600 -0.057 0.000 0.598 53 K CA 1.287 57.585 56.287 0.018 0.000 1.635 53 K CB -0.976 31.564 32.500 0.066 0.000 1.178 53 K HN 0.195 nan 8.250 nan 0.000 0.470 54 V N 1.095 120.877 119.914 -0.220 0.000 2.760 54 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 54 V C -1.353 174.284 176.094 -0.762 0.000 1.077 54 V CA -0.568 61.374 62.300 -0.596 0.000 0.910 54 V CB 1.587 32.707 31.823 -1.171 0.000 1.008 54 V HN 0.290 nan 8.190 nan 0.000 0.424 55 I N 2.678 122.715 120.570 -0.889 0.000 2.689 55 I HA 0.743 4.913 4.170 -0.000 0.000 0.299 55 I C -1.642 173.784 176.117 -1.152 0.000 1.059 55 I CA -0.701 60.096 61.300 -0.839 0.000 1.055 55 I CB 2.349 40.097 38.000 -0.420 0.000 1.243 55 I HN 0.468 nan 8.210 nan 0.000 0.425 56 F N 3.695 123.226 119.950 -0.699 0.000 2.540 56 F HA 0.653 5.180 4.527 -0.000 0.000 0.317 56 F C -0.909 174.483 175.800 -0.679 0.000 1.104 56 F CA -0.577 56.968 58.000 -0.760 0.000 0.913 56 F CB 1.975 40.183 39.000 -1.319 0.000 1.170 56 F HN 0.242 nan 8.300 nan 0.000 0.450 57 F N 2.450 122.373 119.950 -0.046 0.000 2.477 57 F HA 0.599 5.126 4.527 -0.000 0.000 0.335 57 F C 0.158 176.005 175.800 0.079 0.000 1.130 57 F CA -0.931 57.075 58.000 0.010 0.000 0.948 57 F CB 1.535 40.512 39.000 -0.038 0.000 1.154 57 F HN 0.278 nan 8.300 nan 0.000 0.439 58 R N 0.725 121.379 120.500 0.256 0.000 2.596 58 R HA 0.630 4.970 4.340 -0.000 0.000 0.267 58 R C 0.627 177.047 176.300 0.201 0.000 1.026 58 R CA -0.503 55.745 56.100 0.246 0.000 1.087 58 R CB 1.203 31.636 30.300 0.222 0.000 1.132 58 R HN 0.891 nan 8.270 nan 0.000 0.531 59 G N 1.308 110.212 108.800 0.173 0.000 2.246 59 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.273 59 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.273 59 G C 0.096 175.090 174.900 0.158 0.000 1.055 59 G CA -0.069 45.116 45.100 0.142 0.000 0.851 59 G HN 0.475 nan 8.290 nan 0.000 0.500 60 Q N 0.428 120.292 119.800 0.107 0.000 2.579 60 Q HA 0.154 4.494 4.340 -0.000 0.000 0.344 60 Q C 1.952 177.785 176.000 -0.279 0.000 0.997 60 Q CA 0.692 56.469 55.803 -0.044 0.000 0.991 60 Q CB -0.139 28.534 28.738 -0.109 0.000 1.279 60 Q HN 0.759 nan 8.270 nan 0.000 0.420 61 T N -2.596 111.929 114.554 -0.048 0.000 2.962 61 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 61 T C 1.553 176.205 174.700 -0.079 0.000 1.088 61 T CA 1.346 63.421 62.100 -0.042 0.000 1.127 61 T CB -0.363 68.530 68.868 0.043 0.000 0.883 61 T HN 0.533 nan 8.240 nan 0.000 0.493 62 H N 0.788 119.862 119.070 0.006 0.000 2.491 62 H HA 0.203 4.759 4.556 -0.000 0.000 0.290 62 H C 0.975 176.299 175.328 -0.007 0.000 1.050 62 H CA 0.069 56.116 56.048 -0.002 0.000 1.309 62 H CB -0.728 29.028 29.762 -0.011 0.000 1.392 62 H HN 0.338 nan 8.280 nan 0.000 0.554 63 L N 3.398 124.255 121.223 -0.609 0.000 2.410 63 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 63 L C 0.129 176.921 176.870 -0.131 0.000 1.152 63 L CA 0.012 54.654 54.840 -0.331 0.000 0.855 63 L CB 0.746 42.572 42.059 -0.388 0.000 1.129 63 L HN 0.423 nan 8.230 nan 0.000 0.463 64 D N 0.693 121.063 120.400 -0.050 0.000 2.689 64 D HA 0.168 4.808 4.640 -0.000 0.000 0.255 64 D C 0.339 176.632 176.300 -0.011 0.000 1.113 64 D CA -0.600 53.385 54.000 -0.025 0.000 1.115 64 D CB 0.541 41.338 40.800 -0.005 0.000 1.334 64 D HN 0.329 nan 8.370 nan 0.000 0.621 65 D N -0.653 119.745 120.400 -0.003 0.000 2.104 65 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 65 D C 1.689 177.996 176.300 0.012 0.000 0.994 65 D CA 1.524 55.526 54.000 0.004 0.000 0.830 65 D CB -0.040 40.763 40.800 0.004 0.000 0.959 65 D HN 0.336 nan 8.370 nan 0.000 0.452 66 Q N 0.792 120.599 119.800 0.013 0.000 2.050 66 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 66 Q C 2.385 178.402 176.000 0.028 0.000 0.980 66 Q CA 1.627 57.440 55.803 0.017 0.000 0.840 66 Q CB -0.462 28.285 28.738 0.015 0.000 0.898 66 Q HN 0.335 nan 8.270 nan 0.000 0.424 67 S N -0.264 115.456 115.700 0.033 0.000 2.428 67 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 67 S C 1.917 176.565 174.600 0.080 0.000 1.014 67 S CA 0.919 59.152 58.200 0.054 0.000 0.957 67 S CB -0.184 63.052 63.200 0.060 0.000 0.784 67 S HN 0.407 nan 8.310 nan 0.000 0.499 68 Q N 1.381 121.215 119.800 0.057 0.000 2.046 68 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 68 Q C 2.234 178.299 176.000 0.108 0.000 0.975 68 Q CA 1.555 57.413 55.803 0.091 0.000 0.836 68 Q CB -0.245 28.519 28.738 0.044 0.000 0.896 68 Q HN 0.767 nan 8.270 nan 0.000 0.428 69 E N -0.838 119.392 120.200 0.050 0.000 2.077 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 69 E C 1.815 178.421 176.600 0.009 0.000 0.989 69 E CA 1.305 57.715 56.400 0.017 0.000 0.800 69 E CB -0.340 29.364 29.700 0.007 0.000 0.746 69 E HN 0.533 nan 8.360 nan 0.000 0.452 70 G N 0.149 108.971 108.800 0.036 0.000 2.408 70 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 70 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 70 G C 1.334 176.259 174.900 0.041 0.000 1.150 70 G CA 0.605 45.721 45.100 0.028 0.000 0.776 70 G HN 0.391 nan 8.290 nan 0.000 0.542 71 F N 2.588 122.510 119.950 -0.046 0.000 2.134 71 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 71 F C 2.662 178.418 175.800 -0.074 0.000 1.097 71 F CA 1.185 59.146 58.000 -0.066 0.000 1.264 71 F CB -0.409 38.539 39.000 -0.086 0.000 1.001 71 F HN 0.212 nan 8.300 nan 0.000 0.479 72 A N 0.612 123.223 122.820 -0.348 0.000 1.940 72 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 72 A C 2.247 179.614 177.584 -0.362 0.000 1.176 72 A CA 1.858 53.628 52.037 -0.445 0.000 0.631 72 A CB -0.790 18.101 19.000 -0.181 0.000 0.814 72 A HN 0.495 nan 8.150 nan 0.000 0.446 73 K N -0.313 119.951 120.400 -0.226 0.000 2.281 73 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 73 K C 1.555 178.042 176.600 -0.188 0.000 1.046 73 K CA 1.058 57.246 56.287 -0.164 0.000 0.938 73 K CB -0.365 32.077 32.500 -0.098 0.000 0.737 73 K HN 0.519 nan 8.250 nan 0.000 0.458 74 L N 0.425 121.492 121.223 -0.260 0.000 2.275 74 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 74 L C 1.885 178.609 176.870 -0.244 0.000 1.119 74 L CA 0.826 55.529 54.840 -0.228 0.000 0.790 74 L CB -0.186 41.740 42.059 -0.222 0.000 0.919 74 L HN 0.194 nan 8.230 nan 0.000 0.443 75 L N -1.535 119.490 121.223 -0.329 0.000 2.556 75 L HA 0.336 4.676 4.340 -0.000 0.000 0.226 75 L C 0.956 177.715 176.870 -0.185 0.000 1.089 75 L CA 0.285 54.968 54.840 -0.263 0.000 0.864 75 L CB 0.326 42.180 42.059 -0.342 0.000 1.067 75 L HN 0.321 nan 8.230 nan 0.000 0.477 76 G N -0.616 108.076 108.800 -0.179 0.000 2.335 76 G HA2 0.369 4.328 3.960 -0.000 0.000 0.291 76 G HA3 0.369 4.328 3.960 -0.000 0.000 0.291 76 G C -1.657 173.169 174.900 -0.123 0.000 1.261 76 G CA -0.016 45.004 45.100 -0.134 0.000 0.871 76 G HN -0.126 nan 8.290 nan 0.000 0.491 77 E N 0.570 120.709 120.200 -0.102 0.000 2.092 77 E HA 0.748 5.098 4.350 -0.000 0.000 0.271 77 E C -2.755 173.796 176.600 -0.081 0.000 0.919 77 E CA -1.718 54.631 56.400 -0.084 0.000 0.760 77 E CB 1.078 30.737 29.700 -0.068 0.000 1.106 77 E HN 0.440 nan 8.360 nan 0.000 0.408 78 P HA 0.140 nan 4.420 nan 0.000 0.266 78 P C 0.311 177.581 177.300 -0.050 0.000 1.195 78 P CA -0.193 62.867 63.100 -0.067 0.000 0.768 78 P CB 1.307 32.972 31.700 -0.058 0.000 0.838 105 N N 0.258 118.595 118.700 -0.604 0.000 3.303 105 N HA 0.410 5.150 4.740 -0.000 0.000 0.304 105 N C -0.229 174.500 175.510 -1.303 0.000 1.302 105 N CA 0.421 52.800 53.050 -1.118 0.000 1.213 105 N CB 0.581 38.678 38.487 -0.649 0.000 1.481 105 N HN 0.215 nan 8.380 nan 0.000 0.546 106 S N 0.726 115.736 115.700 -1.150 0.000 2.543 106 S HA 0.254 4.724 4.470 -0.000 0.000 0.273 106 S C -1.554 172.908 174.600 -0.229 0.000 1.152 106 S CA -0.892 56.961 58.200 -0.579 0.000 0.910 106 S CB 0.511 63.317 63.200 -0.656 0.000 1.105 106 S HN 0.475 nan 8.310 nan 0.000 0.465 107 W N 5.909 127.288 121.300 0.132 0.000 2.253 107 W HA 0.427 5.087 4.660 -0.000 0.000 0.322 107 W C 0.924 177.494 176.519 0.086 0.000 1.342 107 W CA 0.457 57.879 57.345 0.129 0.000 1.218 107 W CB 0.487 30.029 29.460 0.136 0.000 1.205 107 W HN 0.666 nan 8.180 nan 0.000 0.551 108 H N 0.185 119.303 119.070 0.079 0.000 3.037 108 H HA 0.409 4.965 4.556 -0.000 0.000 0.336 108 H C -1.356 174.008 175.328 0.059 0.000 1.323 108 H CA -1.116 54.942 56.048 0.016 0.000 1.159 108 H CB 0.725 30.368 29.762 -0.198 0.000 1.882 108 H HN 0.068 nan 8.280 nan 0.000 0.535 109 T N 2.049 116.707 114.554 0.173 0.000 2.875 109 T HA 0.148 4.498 4.350 -0.000 0.000 0.284 109 T C -0.252 174.648 174.700 0.334 0.000 0.995 109 T CA -0.613 61.587 62.100 0.167 0.000 1.060 109 T CB 0.709 69.613 68.868 0.059 0.000 0.967 109 T HN 0.393 nan 8.240 nan 0.000 0.476 110 D N 2.453 123.090 120.400 0.394 0.000 2.417 110 D HA 0.130 4.770 4.640 -0.000 0.000 0.250 110 D C 0.944 177.321 176.300 0.127 0.000 1.166 110 D CA 0.256 54.542 54.000 0.476 0.000 0.881 110 D CB 0.668 41.765 40.800 0.495 0.000 1.164 110 D HN 0.489 nan 8.370 nan 0.000 0.467 111 V N 1.995 121.908 119.914 -0.002 0.000 4.654 111 V HA -0.312 3.808 4.120 -0.000 0.000 0.261 111 V C 1.807 177.392 176.094 -0.849 0.000 0.471 111 V CA 1.616 63.487 62.300 -0.714 0.000 0.802 111 V CB -2.931 28.594 31.823 -0.496 0.000 0.768 111 V HN 0.799 nan 8.190 nan 0.000 1.286 112 T N -2.257 111.962 114.554 -0.559 0.000 3.113 112 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 112 T C 1.100 175.707 174.700 -0.156 0.000 1.143 112 T CA 1.240 63.029 62.100 -0.518 0.000 1.090 112 T CB -0.548 68.035 68.868 -0.475 0.000 0.922 112 T HN 1.049 nan 8.240 nan 0.000 0.521 113 F N 2.275 122.110 119.950 -0.192 0.000 2.722 113 F HA 0.397 4.924 4.527 -0.000 0.000 0.298 113 F C 0.542 176.319 175.800 -0.039 0.000 1.175 113 F CA -0.995 56.975 58.000 -0.050 0.000 1.462 113 F CB -1.128 37.769 39.000 -0.172 0.000 1.111 113 F HN 0.178 nan 8.300 nan 0.000 0.592 114 V N -1.881 117.816 119.914 -0.361 0.000 2.994 114 V HA 0.412 4.532 4.120 -0.000 0.000 0.318 114 V C 1.066 177.204 176.094 0.073 0.000 1.085 114 V CA -0.858 61.317 62.300 -0.208 0.000 0.998 114 V CB 1.786 33.340 31.823 -0.449 0.000 1.063 114 V HN 0.171 nan 8.190 nan 0.000 0.447 115 E N 2.197 122.423 120.200 0.044 0.000 2.017 115 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 115 E C 1.111 177.762 176.600 0.085 0.000 0.997 115 E CA 1.500 57.944 56.400 0.072 0.000 0.804 115 E CB -0.070 29.648 29.700 0.029 0.000 0.757 115 E HN 1.015 nan 8.360 nan 0.000 0.448 116 A N 1.055 123.860 122.820 -0.026 0.000 2.969 116 A HA 0.259 4.579 4.320 -0.000 0.000 0.328 116 A C -0.652 176.840 177.584 -0.153 0.000 1.355 116 A CA -0.625 51.329 52.037 -0.139 0.000 1.018 116 A CB -0.634 18.300 19.000 -0.109 0.000 1.159 116 A HN 0.339 nan 8.150 nan 0.000 0.505 117 Y N 0.056 120.290 120.300 -0.110 0.000 2.296 117 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 117 Y C -2.628 173.206 175.900 -0.110 0.000 1.292 117 Y CA -3.349 54.658 58.100 -0.155 0.000 1.490 117 Y CB -0.664 37.678 38.460 -0.196 0.000 1.359 117 Y HN 0.277 nan 8.280 nan 0.000 0.599 118 P HA 0.011 nan 4.420 nan 0.000 0.267 118 P C -0.220 177.103 177.300 0.040 0.000 1.200 118 P CA 0.033 63.158 63.100 0.042 0.000 0.772 118 P CB 0.683 32.419 31.700 0.061 0.000 0.855 119 K N 1.842 122.205 120.400 -0.060 0.000 2.314 119 K HA 0.395 4.715 4.320 -0.000 0.000 0.198 119 K C 0.348 176.918 176.600 -0.049 0.000 1.045 119 K CA 0.224 56.471 56.287 -0.067 0.000 0.988 119 K CB 0.338 32.768 32.500 -0.116 0.000 0.783 119 K HN 0.398 nan 8.250 nan 0.000 0.484 120 A N 0.282 123.029 122.820 -0.122 0.000 2.597 120 A HA 0.583 4.903 4.320 -0.000 0.000 0.292 120 A C -1.394 175.927 177.584 -0.439 0.000 1.057 120 A CA -0.838 51.030 52.037 -0.281 0.000 0.674 120 A CB 1.784 20.649 19.000 -0.225 0.000 1.278 120 A HN 0.085 nan 8.150 nan 0.000 0.416 121 S N -0.477 114.692 115.700 -0.885 0.000 2.599 121 S HA 0.795 5.265 4.470 -0.000 0.000 0.287 121 S C -1.037 173.120 174.600 -0.739 0.000 1.105 121 S CA -0.353 57.346 58.200 -0.835 0.000 0.899 121 S CB 1.374 63.945 63.200 -1.047 0.000 1.100 121 S HN 0.577 nan 8.310 nan 0.000 0.482 122 I N 2.377 122.743 120.570 -0.341 0.000 2.410 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 122 I C -1.383 174.746 176.117 0.019 0.000 1.009 122 I CA -0.420 60.828 61.300 -0.087 0.000 1.111 122 I CB 1.558 39.572 38.000 0.024 0.000 1.262 122 I HN 0.318 nan 8.210 nan 0.000 0.443 123 L N 7.413 128.747 121.223 0.183 0.000 2.381 123 L HA 0.611 4.951 4.340 -0.000 0.000 0.274 123 L C -0.670 176.374 176.870 0.289 0.000 0.988 123 L CA -0.297 54.705 54.840 0.269 0.000 0.824 123 L CB 1.490 43.873 42.059 0.540 0.000 1.263 123 L HN 0.591 nan 8.230 nan 0.000 0.410 124 R N 2.744 123.321 120.500 0.129 0.000 2.562 124 R HA 0.600 4.940 4.340 -0.000 0.000 0.298 124 R C -0.967 175.327 176.300 -0.010 0.000 0.961 124 R CA -0.436 55.740 56.100 0.126 0.000 0.881 124 R CB 1.810 32.148 30.300 0.062 0.000 1.159 124 R HN 0.695 nan 8.270 nan 0.000 0.450 125 S N 2.656 118.387 115.700 0.052 0.000 2.448 125 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 125 S C 0.668 175.273 174.600 0.009 0.000 1.195 125 S CA -0.686 57.485 58.200 -0.047 0.000 1.051 125 S CB 1.081 64.398 63.200 0.195 0.000 0.948 125 S HN 0.490 nan 8.310 nan 0.000 0.493 126 V N 5.457 125.345 119.914 -0.043 0.000 2.690 126 V HA 0.236 4.356 4.120 -0.000 0.000 0.240 126 V C 0.106 176.190 176.094 -0.016 0.000 1.078 126 V CA 0.492 62.780 62.300 -0.020 0.000 1.102 126 V CB 0.348 32.153 31.823 -0.030 0.000 0.800 126 V HN 0.695 nan 8.190 nan 0.000 0.479 127 V N 0.538 120.426 119.914 -0.042 0.000 2.577 127 V HA 0.844 4.964 4.120 -0.000 0.000 0.303 127 V C -0.512 175.542 176.094 -0.066 0.000 1.042 127 V CA -0.475 61.804 62.300 -0.035 0.000 0.872 127 V CB 1.380 33.183 31.823 -0.034 0.000 0.998 127 V HN 0.313 nan 8.190 nan 0.000 0.423 128 A N 6.027 128.828 122.820 -0.033 0.000 2.319 128 A HA 0.913 5.233 4.320 -0.000 0.000 0.310 128 A C -2.766 174.798 177.584 -0.034 0.000 1.152 128 A CA -1.733 50.285 52.037 -0.032 0.000 0.783 128 A CB 1.080 20.124 19.000 0.073 0.000 1.184 128 A HN 0.664 nan 8.150 nan 0.000 0.474 129 P HA 0.138 nan 4.420 nan 0.000 0.264 129 P C 1.048 178.352 177.300 0.005 0.000 1.183 129 P CA 0.642 63.720 63.100 -0.037 0.000 0.763 129 P CB 0.903 32.556 31.700 -0.079 0.000 0.807 130 A N 2.620 125.451 122.820 0.019 0.000 1.933 130 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 130 A C 0.916 178.511 177.584 0.019 0.000 1.175 130 A CA 1.786 53.834 52.037 0.017 0.000 0.628 130 A CB -0.594 18.416 19.000 0.017 0.000 0.814 130 A HN 0.626 nan 8.150 nan 0.000 0.444 131 S N -3.166 112.556 115.700 0.036 0.000 2.549 131 S HA 0.638 5.108 4.470 -0.000 0.000 0.280 131 S C 0.079 174.727 174.600 0.080 0.000 1.109 131 S CA 0.108 58.333 58.200 0.041 0.000 0.905 131 S CB 1.278 64.497 63.200 0.032 0.000 1.081 131 S HN 2.172 nan 8.310 nan 0.000 0.477 132 G N 0.790 109.639 108.800 0.082 0.000 2.741 132 G HA2 0.351 4.311 3.960 -0.000 0.000 0.222 132 G HA3 0.351 4.311 3.960 -0.000 0.000 0.222 132 G C 0.780 175.754 174.900 0.124 0.000 1.364 132 G CA 0.500 45.683 45.100 0.139 0.000 0.866 132 G HN 2.628 nan 8.290 nan 0.000 0.555 133 G N -1.367 107.551 108.800 0.195 0.000 2.141 133 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.231 133 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.231 133 G C 0.142 175.164 174.900 0.202 0.000 0.984 133 G CA 1.114 46.221 45.100 0.011 0.000 0.660 133 G HN 1.355 nan 8.290 nan 0.000 0.525 134 D N 0.760 121.299 120.400 0.231 0.000 2.378 134 D HA 0.504 5.144 4.640 -0.000 0.000 0.238 134 D C 0.764 177.242 176.300 0.298 0.000 1.180 134 D CA 0.939 55.100 54.000 0.270 0.000 0.895 134 D CB 0.633 41.507 40.800 0.123 0.000 1.192 134 D HN 0.124 nan 8.370 nan 0.000 0.438 135 T N 0.180 114.926 114.554 0.319 0.000 2.856 135 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 135 T C -0.392 174.234 174.700 -0.125 0.000 1.008 135 T CA -0.721 61.395 62.100 0.027 0.000 0.997 135 T CB 1.474 70.321 68.868 -0.035 0.000 0.992 135 T HN 0.009 nan 8.240 nan 0.000 0.454 136 V N 2.312 122.041 119.914 -0.308 0.000 2.628 136 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 136 V C -0.770 175.228 176.094 -0.160 0.000 1.045 136 V CA -1.034 61.225 62.300 -0.068 0.000 0.905 136 V CB 1.959 33.743 31.823 -0.064 0.000 0.997 136 V HN 0.782 nan 8.190 nan 0.000 0.436 137 W N 1.377 122.825 121.300 0.246 0.000 2.781 137 W HA 0.812 5.472 4.660 -0.000 0.000 0.345 137 W C -0.251 176.469 176.519 0.336 0.000 1.085 137 W CA -0.788 56.714 57.345 0.261 0.000 1.198 137 W CB 2.533 32.055 29.460 0.104 0.000 1.423 137 W HN 0.661 nan 8.180 nan 0.000 0.532 138 A N 2.426 125.545 122.820 0.498 0.000 2.365 138 A HA 0.362 4.682 4.320 -0.000 0.000 0.318 138 A C -0.633 177.058 177.584 0.178 0.000 1.091 138 A CA -0.711 51.445 52.037 0.198 0.000 0.763 138 A CB 1.336 20.256 19.000 -0.133 0.000 1.248 138 A HN 0.506 nan 8.150 nan 0.000 0.442 139 N N 1.791 120.562 118.700 0.119 0.000 2.439 139 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 139 N C 1.126 176.681 175.510 0.075 0.000 1.088 139 N CA 0.567 53.681 53.050 0.108 0.000 0.940 139 N CB 0.996 39.536 38.487 0.089 0.000 1.180 139 N HN 0.676 nan 8.380 nan 0.000 0.505 140 T N 0.234 114.842 114.554 0.090 0.000 3.088 140 T HA 0.089 4.439 4.350 -0.000 0.000 0.259 140 T C 1.584 176.337 174.700 0.089 0.000 1.122 140 T CA 0.608 62.752 62.100 0.073 0.000 1.095 140 T CB 0.116 69.030 68.868 0.078 0.000 0.930 140 T HN 0.332 nan 8.240 nan 0.000 0.508 141 A N 1.778 124.648 122.820 0.084 0.000 1.874 141 A HA 0.508 4.828 4.320 -0.000 0.000 0.214 141 A C 2.788 180.435 177.584 0.106 0.000 1.189 141 A CA 1.279 53.365 52.037 0.082 0.000 0.615 141 A CB -1.344 17.680 19.000 0.041 0.000 0.830 141 A HN 0.657 nan 8.150 nan 0.000 0.443 142 A N 0.048 122.911 122.820 0.073 0.000 1.933 142 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 142 A C 2.477 180.094 177.584 0.055 0.000 1.175 142 A CA 2.094 54.166 52.037 0.059 0.000 0.628 142 A CB -1.001 18.026 19.000 0.045 0.000 0.814 142 A HN 1.050 nan 8.150 nan 0.000 0.444 143 A N -1.370 121.486 122.820 0.059 0.000 1.908 143 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 143 A C 2.153 179.748 177.584 0.018 0.000 1.181 143 A CA 1.750 53.814 52.037 0.046 0.000 0.627 143 A CB -0.831 18.191 19.000 0.037 0.000 0.818 143 A HN 0.792 nan 8.150 nan 0.000 0.445 144 Y N 0.163 120.433 120.300 -0.050 0.000 2.200 144 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 144 Y C 2.570 178.424 175.900 -0.077 0.000 1.137 144 Y CA 2.316 60.375 58.100 -0.068 0.000 1.163 144 Y CB -0.347 38.090 38.460 -0.038 0.000 0.988 144 Y HN 0.475 nan 8.280 nan 0.000 0.518 145 Q N 0.691 120.533 119.800 0.070 0.000 2.170 145 Q HA -0.242 4.098 4.340 -0.000 0.000 0.203 145 Q C 1.920 177.840 176.000 -0.133 0.000 0.976 145 Q CA 1.902 57.700 55.803 -0.007 0.000 0.858 145 Q CB -0.285 28.499 28.738 0.077 0.000 0.907 145 Q HN 0.835 nan 8.270 nan 0.000 0.433 146 E N 0.054 120.179 120.200 -0.126 0.000 2.427 146 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 146 E C 0.125 176.581 176.600 -0.240 0.000 1.028 146 E CA -0.175 56.147 56.400 -0.130 0.000 0.864 146 E CB -0.155 29.515 29.700 -0.050 0.000 0.813 146 E HN 0.321 nan 8.360 nan 0.000 0.514 147 L N 2.363 123.356 121.223 -0.383 0.000 2.456 147 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 147 L C -1.985 174.709 176.870 -0.294 0.000 1.189 147 L CA -2.050 52.523 54.840 -0.445 0.000 0.846 147 L CB -0.139 41.618 42.059 -0.502 0.000 1.111 147 L HN -0.084 nan 8.230 nan 0.000 0.475 148 P HA -0.068 nan 4.420 nan 0.000 0.266 148 P C 0.521 177.729 177.300 -0.153 0.000 1.193 148 P CA 0.004 63.018 63.100 -0.142 0.000 0.770 148 P CB 0.534 32.176 31.700 -0.096 0.000 0.836 149 E N 4.055 124.187 120.200 -0.114 0.000 2.114 149 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 149 E C -0.861 175.691 176.600 -0.080 0.000 1.008 149 E CA 1.886 58.227 56.400 -0.099 0.000 0.810 149 E CB -1.260 28.406 29.700 -0.057 0.000 0.739 149 E HN 0.396 nan 8.360 nan 0.000 0.456 150 P HA -0.131 nan 4.420 nan 0.000 0.218 150 P C 1.362 178.634 177.300 -0.047 0.000 1.149 150 P CA 0.785 63.863 63.100 -0.037 0.000 0.817 150 P CB -0.006 31.678 31.700 -0.026 0.000 0.785 151 L N -0.411 120.761 121.223 -0.084 0.000 2.131 151 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 151 L C 2.242 179.035 176.870 -0.129 0.000 1.087 151 L CA 1.584 56.365 54.840 -0.098 0.000 0.767 151 L CB -0.821 41.160 42.059 -0.130 0.000 0.917 151 L HN -0.204 nan 8.230 nan 0.000 0.441 152 R N -0.288 120.084 120.500 -0.212 0.000 2.091 152 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 152 R C 2.048 178.339 176.300 -0.015 0.000 1.136 152 R CA 1.769 57.706 56.100 -0.271 0.000 0.959 152 R CB -0.482 29.531 30.300 -0.478 0.000 0.856 152 R HN 0.516 nan 8.270 nan 0.000 0.437 153 E N 0.693 120.891 120.200 -0.004 0.000 2.110 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 153 E C 1.976 178.618 176.600 0.070 0.000 0.988 153 E CA 0.981 57.412 56.400 0.052 0.000 0.804 153 E CB -0.112 29.610 29.700 0.035 0.000 0.745 153 E HN 0.114 nan 8.360 nan 0.000 0.458 154 L N 0.999 122.250 121.223 0.046 0.000 2.005 154 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 154 L C 2.251 179.171 176.870 0.083 0.000 1.072 154 L CA 2.060 56.938 54.840 0.064 0.000 0.744 154 L CB -0.736 41.343 42.059 0.034 0.000 0.895 154 L HN 0.029 nan 8.230 nan 0.000 0.433 155 A N -0.544 122.317 122.820 0.069 0.000 1.917 155 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 155 A C 1.954 179.620 177.584 0.136 0.000 1.182 155 A CA 2.094 54.192 52.037 0.103 0.000 0.633 155 A CB -1.086 17.994 19.000 0.133 0.000 0.819 155 A HN 0.589 nan 8.150 nan 0.000 0.448 156 D N -0.542 119.959 120.400 0.169 0.000 2.311 156 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 156 D C 1.581 177.962 176.300 0.135 0.000 0.972 156 D CA 1.270 55.355 54.000 0.142 0.000 0.887 156 D CB -0.119 40.771 40.800 0.151 0.000 0.915 156 D HN 0.594 nan 8.370 nan 0.000 0.497 157 K N -0.620 119.876 120.400 0.161 0.000 2.355 157 K HA 0.208 4.528 4.320 -0.000 0.000 0.198 157 K C 0.556 177.346 176.600 0.318 0.000 1.039 157 K CA -0.119 56.304 56.287 0.227 0.000 1.075 157 K CB 1.011 33.629 32.500 0.196 0.000 0.870 157 K HN 0.047 nan 8.250 nan 0.000 0.540 158 L N 0.698 122.060 121.223 0.232 0.000 2.375 158 L HA 0.264 4.604 4.340 -0.000 0.000 0.271 158 L C -0.706 176.294 176.870 0.215 0.000 1.107 158 L CA -0.583 54.422 54.840 0.274 0.000 0.806 158 L CB 0.488 42.638 42.059 0.150 0.000 1.146 158 L HN -0.015 nan 8.230 nan 0.000 0.447 159 W N 1.178 122.588 121.300 0.185 0.000 2.819 159 W HA 0.693 5.353 4.660 -0.000 0.000 0.337 159 W C -0.380 176.265 176.519 0.209 0.000 1.077 159 W CA -0.274 57.185 57.345 0.191 0.000 1.226 159 W CB 1.945 31.500 29.460 0.158 0.000 1.419 159 W HN 0.425 nan 8.180 nan 0.000 0.502 160 A N 1.617 124.668 122.820 0.386 0.000 2.413 160 A HA 0.845 5.165 4.320 -0.000 0.000 0.307 160 A C -1.500 176.323 177.584 0.397 0.000 1.087 160 A CA -0.771 51.462 52.037 0.328 0.000 0.750 160 A CB 1.194 20.323 19.000 0.215 0.000 1.296 160 A HN 0.372 nan 8.150 nan 0.000 0.423 161 V N 3.179 123.253 119.914 0.266 0.000 2.407 161 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 161 V C -0.152 176.083 176.094 0.235 0.000 1.037 161 V CA -0.242 62.222 62.300 0.273 0.000 0.900 161 V CB 0.602 32.530 31.823 0.174 0.000 0.983 161 V HN 0.857 nan 8.190 nan 0.000 0.459 162 H N 2.569 121.782 119.070 0.239 0.000 2.472 162 H HA 0.646 5.202 4.556 -0.000 0.000 0.338 162 H C -0.303 175.184 175.328 0.265 0.000 1.133 162 H CA -0.320 55.900 56.048 0.286 0.000 1.216 162 H CB 2.196 32.188 29.762 0.383 0.000 1.497 162 H HN 0.631 nan 8.280 nan 0.000 0.500 163 S N 2.226 118.134 115.700 0.347 0.000 2.546 163 S HA 0.201 4.671 4.470 -0.000 0.000 0.274 163 S C -0.724 173.926 174.600 0.085 0.000 1.121 163 S CA -1.034 57.291 58.200 0.207 0.000 0.887 163 S CB 1.243 64.508 63.200 0.108 0.000 1.094 163 S HN 0.843 nan 8.310 nan 0.000 0.474 193 E N 2.420 122.800 120.200 0.300 0.000 2.275 193 E HA 0.663 5.013 4.350 -0.000 0.000 0.270 193 E C -1.394 175.339 176.600 0.222 0.000 0.882 193 E CA -0.872 55.671 56.400 0.239 0.000 0.758 193 E CB 2.720 32.509 29.700 0.147 0.000 1.195 193 E HN 0.417 nan 8.360 nan 0.000 0.419 194 T N 1.944 116.626 114.554 0.214 0.000 2.912 194 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 194 T C -1.009 173.746 174.700 0.091 0.000 1.052 194 T CA -0.814 61.335 62.100 0.081 0.000 0.996 194 T CB 1.540 70.380 68.868 -0.048 0.000 1.070 194 T HN 0.315 nan 8.240 nan 0.000 0.465 195 E N 2.299 122.542 120.200 0.071 0.000 2.156 195 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 195 E C -0.653 176.071 176.600 0.206 0.000 0.965 195 E CA -0.806 55.762 56.400 0.280 0.000 0.789 195 E CB 0.996 30.915 29.700 0.365 0.000 1.098 195 E HN 0.489 nan 8.360 nan 0.000 0.397 196 H N 2.415 121.668 119.070 0.305 0.000 2.622 196 H HA 0.312 4.868 4.556 -0.000 0.000 0.363 196 H C -2.316 172.689 175.328 -0.539 0.000 1.151 196 H CA -2.248 53.755 56.048 -0.075 0.000 1.184 196 H CB 1.849 31.532 29.762 -0.132 0.000 1.643 196 H HN 0.349 nan 8.280 nan 0.000 0.531 197 P HA -0.039 nan 4.420 nan 0.000 0.269 197 P C 0.986 178.051 177.300 -0.392 0.000 1.209 197 P CA -0.036 62.337 63.100 -1.212 0.000 0.776 197 P CB 1.406 32.556 31.700 -0.917 0.000 0.876 198 V N 2.343 122.108 119.914 -0.249 0.000 2.759 198 V HA -0.098 4.021 4.120 -0.000 0.000 0.256 198 V C 1.130 177.202 176.094 -0.037 0.000 1.080 198 V CA 1.397 63.678 62.300 -0.031 0.000 1.101 198 V CB -0.037 31.806 31.823 0.034 0.000 0.698 198 V HN 0.331 nan 8.190 nan 0.000 0.477 199 V N 0.986 120.837 119.914 -0.105 0.000 2.378 199 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 199 V C 0.015 176.012 176.094 -0.161 0.000 1.016 199 V CA -0.718 61.507 62.300 -0.125 0.000 0.840 199 V CB 1.708 33.453 31.823 -0.130 0.000 0.994 199 V HN 0.328 nan 8.190 nan 0.000 0.431 200 R N 3.659 124.075 120.500 -0.140 0.000 2.407 200 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 200 R C -1.274 174.956 176.300 -0.116 0.000 0.981 200 R CA -0.492 55.540 56.100 -0.113 0.000 0.905 200 R CB 1.813 32.072 30.300 -0.067 0.000 1.099 200 R HN 0.514 nan 8.270 nan 0.000 0.459 201 V N 5.142 125.000 119.914 -0.092 0.000 2.385 201 V HA 0.093 4.213 4.120 -0.000 0.000 0.269 201 V C 0.465 176.547 176.094 -0.019 0.000 1.043 201 V CA -0.572 61.691 62.300 -0.061 0.000 0.906 201 V CB 0.735 32.529 31.823 -0.048 0.000 0.995 201 V HN 0.696 nan 8.190 nan 0.000 0.467 202 H N 9.291 128.316 119.070 -0.075 0.000 2.886 202 H HA 0.113 4.669 4.556 -0.000 0.000 0.329 202 H C -1.586 173.710 175.328 -0.053 0.000 1.044 202 H CA -1.461 54.553 56.048 -0.057 0.000 1.456 202 H CB 1.937 31.671 29.762 -0.047 0.000 1.464 202 H HN 0.392 nan 8.280 nan 0.000 0.573 203 P HA -0.083 nan 4.420 nan 0.000 0.233 203 P C 1.140 178.489 177.300 0.082 0.000 1.167 203 P CA 0.592 63.676 63.100 -0.026 0.000 0.770 203 P CB 0.685 32.312 31.700 -0.121 0.000 0.837 204 I N 0.020 120.768 120.570 0.296 0.000 2.899 204 I HA -0.022 4.148 4.170 -0.000 0.000 0.257 204 I C 2.274 178.449 176.117 0.096 0.000 1.115 204 I CA 1.373 62.787 61.300 0.189 0.000 1.451 204 I CB -1.757 36.363 38.000 0.201 0.000 1.251 204 I HN 0.028 nan 8.210 nan 0.000 0.456 205 S N 0.364 116.090 115.700 0.042 0.000 2.503 205 S HA 0.211 4.681 4.470 -0.000 0.000 0.217 205 S C 1.815 176.393 174.600 -0.037 0.000 0.999 205 S CA 0.595 58.732 58.200 -0.105 0.000 0.914 205 S CB 0.187 63.203 63.200 -0.307 0.000 0.782 205 S HN 0.575 nan 8.310 nan 0.000 0.520 206 G N 1.192 110.012 108.800 0.034 0.000 2.189 206 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 206 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 206 G C -0.162 174.734 174.900 -0.007 0.000 0.975 206 G CA 0.409 45.520 45.100 0.017 0.000 0.644 206 G HN 0.631 nan 8.290 nan 0.000 0.537 207 E N 0.695 120.880 120.200 -0.025 0.000 2.384 207 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 207 E C 0.790 177.353 176.600 -0.062 0.000 1.012 207 E CA -0.190 56.182 56.400 -0.046 0.000 0.901 207 E CB 0.442 30.099 29.700 -0.073 0.000 0.967 207 E HN 0.392 nan 8.360 nan 0.000 0.435 208 R N 1.336 121.734 120.500 -0.170 0.000 2.390 208 R HA 0.454 4.794 4.340 -0.000 0.000 0.291 208 R C -0.567 175.525 176.300 -0.347 0.000 1.070 208 R CA -0.208 55.661 56.100 -0.385 0.000 1.014 208 R CB 1.113 30.896 30.300 -0.861 0.000 1.007 208 R HN 0.446 nan 8.270 nan 0.000 0.466 209 A N 3.487 126.163 122.820 -0.240 0.000 2.475 209 A HA 0.454 4.774 4.320 -0.000 0.000 0.301 209 A C -0.700 176.857 177.584 -0.046 0.000 1.059 209 A CA -0.838 51.157 52.037 -0.070 0.000 0.710 209 A CB 1.114 20.134 19.000 0.033 0.000 1.288 209 A HN 0.603 nan 8.150 nan 0.000 0.408 210 L N 1.237 122.488 121.223 0.047 0.000 2.410 210 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 210 L C 0.615 177.518 176.870 0.054 0.000 1.152 210 L CA 0.182 55.057 54.840 0.059 0.000 0.855 210 L CB 0.729 42.829 42.059 0.069 0.000 1.129 210 L HN 0.841 nan 8.230 nan 0.000 0.463 211 Q N 4.233 124.069 119.800 0.061 0.000 2.571 211 Q HA 0.512 4.852 4.340 -0.000 0.000 0.243 211 Q C -0.894 175.228 176.000 0.205 0.000 1.055 211 Q CA -0.108 55.748 55.803 0.089 0.000 0.815 211 Q CB 0.687 29.443 28.738 0.029 0.000 1.151 211 Q HN 0.654 nan 8.270 nan 0.000 0.519 212 L N 0.663 122.006 121.223 0.201 0.000 3.136 212 L HA 0.796 5.136 4.340 -0.000 0.000 0.225 212 L C 0.559 177.608 176.870 0.298 0.000 2.010 212 L CA -0.449 54.538 54.840 0.246 0.000 2.244 212 L CB 0.323 42.419 42.059 0.062 0.000 2.217 212 L HN 0.696 nan 8.230 nan 0.000 0.579 213 G N -0.946 108.033 108.800 0.297 0.000 2.698 213 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 213 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 213 G C 0.276 175.383 174.900 0.346 0.000 1.345 213 G CA 0.404 45.702 45.100 0.330 0.000 0.871 213 G HN 0.865 nan 8.290 nan 0.000 0.540 214 H N -0.376 118.750 119.070 0.093 0.000 2.422 214 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 214 H C 2.349 177.565 175.328 -0.187 0.000 1.098 214 H CA 2.326 58.309 56.048 -0.109 0.000 1.315 214 H CB -0.073 29.489 29.762 -0.333 0.000 1.382 214 H HN 0.402 nan 8.280 nan 0.000 0.523 215 F N 0.699 120.698 119.950 0.081 0.000 2.661 215 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 215 F C 1.147 176.892 175.800 -0.093 0.000 1.137 215 F CA 0.021 58.042 58.000 0.036 0.000 1.454 215 F CB -0.192 39.010 39.000 0.335 0.000 1.103 215 F HN -0.145 nan 8.300 nan 0.000 0.577 216 V N 1.805 121.655 119.914 -0.107 0.000 2.529 216 V HA -0.072 4.048 4.120 -0.000 0.000 0.292 216 V C 1.399 177.329 176.094 -0.273 0.000 1.028 216 V CA 0.163 62.263 62.300 -0.334 0.000 1.074 216 V CB 1.136 32.785 31.823 -0.291 0.000 0.958 216 V HN 0.241 nan 8.190 nan 0.000 0.481 217 K N 5.540 125.846 120.400 -0.156 0.000 2.168 217 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 217 K C 0.696 177.220 176.600 -0.127 0.000 1.049 217 K CA 0.426 56.641 56.287 -0.121 0.000 0.974 217 K CB 0.399 32.885 32.500 -0.023 0.000 0.792 217 K HN 0.825 nan 8.250 nan 0.000 0.463 218 R N -0.188 120.271 120.500 -0.069 0.000 2.712 218 R HA 0.268 4.608 4.340 -0.000 0.000 0.272 218 R C -1.188 175.150 176.300 0.064 0.000 1.032 218 R CA -0.891 55.197 56.100 -0.021 0.000 0.874 218 R CB 0.433 30.750 30.300 0.029 0.000 1.256 218 R HN -0.171 nan 8.270 nan 0.000 0.468 219 I N 1.755 122.394 120.570 0.115 0.000 2.371 219 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 219 I C 0.524 176.824 176.117 0.305 0.000 1.028 219 I CA -0.498 60.923 61.300 0.202 0.000 1.345 219 I CB 0.924 39.004 38.000 0.132 0.000 1.407 219 I HN 0.616 nan 8.210 nan 0.000 0.501 220 K N 4.220 124.815 120.400 0.324 0.000 2.412 220 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 220 K C 0.948 177.721 176.600 0.288 0.000 1.027 220 K CA 0.842 57.295 56.287 0.276 0.000 0.989 220 K CB 0.345 33.006 32.500 0.269 0.000 0.935 220 K HN 0.919 nan 8.250 nan 0.000 0.475 221 G N 2.699 111.571 108.800 0.120 0.000 2.159 221 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 221 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 221 G C -0.917 173.729 174.900 -0.423 0.000 0.986 221 G CA -0.128 44.900 45.100 -0.121 0.000 0.651 221 G HN 0.546 nan 8.290 nan 0.000 0.523 222 Y N 1.048 121.389 120.300 0.070 0.000 2.536 222 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 222 Y C 0.986 176.919 175.900 0.054 0.000 1.000 222 Y CA -0.419 57.721 58.100 0.066 0.000 1.051 222 Y CB 1.732 40.242 38.460 0.083 0.000 1.259 222 Y HN 0.398 nan 8.280 nan 0.000 0.468 223 S N 0.777 116.581 115.700 0.173 0.000 2.587 223 S HA 0.016 4.486 4.470 -0.000 0.000 0.260 223 S C 0.885 175.562 174.600 0.129 0.000 1.353 223 S CA -0.424 57.847 58.200 0.119 0.000 0.995 223 S CB 0.469 63.730 63.200 0.102 0.000 0.912 223 S HN 0.645 nan 8.310 nan 0.000 0.568 224 L N 1.519 122.789 121.223 0.079 0.000 2.083 224 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 224 L C 2.856 179.754 176.870 0.046 0.000 1.083 224 L CA 2.260 57.130 54.840 0.050 0.000 0.752 224 L CB -1.675 40.396 42.059 0.020 0.000 0.899 224 L HN 0.976 nan 8.230 nan 0.000 0.433 225 A N -0.860 121.999 122.820 0.065 0.000 1.877 225 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 225 A C 2.028 179.702 177.584 0.151 0.000 1.186 225 A CA 1.910 53.992 52.037 0.074 0.000 0.620 225 A CB -0.654 18.413 19.000 0.111 0.000 0.822 225 A HN 0.393 nan 8.150 nan 0.000 0.443 226 D N -0.709 119.807 120.400 0.193 0.000 2.117 226 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 226 D C 2.261 178.648 176.300 0.146 0.000 0.982 226 D CA 1.462 55.596 54.000 0.223 0.000 0.828 226 D CB -0.388 40.578 40.800 0.277 0.000 0.967 226 D HN 0.384 nan 8.370 nan 0.000 0.464 227 S N -0.016 115.763 115.700 0.133 0.000 2.359 227 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 227 S C 1.903 176.544 174.600 0.068 0.000 1.035 227 S CA 1.452 59.702 58.200 0.082 0.000 1.018 227 S CB -0.105 63.151 63.200 0.095 0.000 0.876 227 S HN 0.218 nan 8.310 nan 0.000 0.448 228 Q N -0.570 119.243 119.800 0.022 0.000 2.050 228 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 228 Q C 2.234 178.242 176.000 0.014 0.000 0.980 228 Q CA 1.796 57.583 55.803 -0.027 0.000 0.840 228 Q CB -0.251 28.400 28.738 -0.145 0.000 0.898 228 Q HN 0.669 nan 8.270 nan 0.000 0.424 229 H N 0.124 119.238 119.070 0.072 0.000 2.321 229 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 229 H C 2.181 177.536 175.328 0.045 0.000 1.087 229 H CA 1.304 57.385 56.048 0.054 0.000 1.319 229 H CB -0.174 29.610 29.762 0.035 0.000 1.379 229 H HN 0.241 nan 8.280 nan 0.000 0.501 230 L N -0.557 120.752 121.223 0.142 0.000 2.056 230 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 230 L C 2.557 179.476 176.870 0.082 0.000 1.078 230 L CA 0.904 55.774 54.840 0.050 0.000 0.749 230 L CB -0.536 41.471 42.059 -0.085 0.000 0.901 230 L HN 0.097 nan 8.230 nan 0.000 0.433 231 F N 1.083 121.021 119.950 -0.021 0.000 2.095 231 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 231 F C 2.486 178.284 175.800 -0.003 0.000 1.104 231 F CA 1.440 59.432 58.000 -0.014 0.000 1.232 231 F CB -0.275 38.712 39.000 -0.022 0.000 0.987 231 F HN 0.001 nan 8.300 nan 0.000 0.475 232 A N -0.219 122.688 122.820 0.145 0.000 1.908 232 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 232 A C 2.313 179.863 177.584 -0.058 0.000 1.181 232 A CA 2.067 54.126 52.037 0.036 0.000 0.627 232 A CB -1.415 17.639 19.000 0.090 0.000 0.818 232 A HN 0.300 nan 8.150 nan 0.000 0.445 233 V N 0.014 119.926 119.914 -0.004 0.000 2.261 233 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 233 V C 2.585 178.698 176.094 0.032 0.000 1.047 233 V CA 2.087 64.398 62.300 0.019 0.000 1.015 233 V CB -0.744 31.111 31.823 0.052 0.000 0.642 233 V HN 0.574 nan 8.190 nan 0.000 0.446 234 L N -0.557 120.636 121.223 -0.050 0.000 2.044 234 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 234 L C 2.615 179.386 176.870 -0.165 0.000 1.075 234 L CA 1.597 56.400 54.840 -0.062 0.000 0.747 234 L CB -0.637 41.369 42.059 -0.087 0.000 0.903 234 L HN 0.338 nan 8.230 nan 0.000 0.435 235 Q N 0.707 120.257 119.800 -0.416 0.000 2.170 235 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 235 Q C 2.053 177.846 176.000 -0.345 0.000 0.976 235 Q CA 1.775 57.272 55.803 -0.510 0.000 0.858 235 Q CB -0.453 27.706 28.738 -0.965 0.000 0.907 235 Q HN 0.387 nan 8.270 nan 0.000 0.433 236 G N -0.761 107.874 108.800 -0.274 0.000 2.443 236 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 236 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 236 G C 1.217 175.918 174.900 -0.331 0.000 1.131 236 G CA 0.770 45.705 45.100 -0.275 0.000 0.775 236 G HN 0.437 nan 8.290 nan 0.000 0.547 237 H N -0.208 118.751 119.070 -0.184 0.000 2.436 237 H HA 0.031 4.586 4.556 -0.000 0.000 0.294 237 H C 2.791 178.011 175.328 -0.180 0.000 1.048 237 H CA 1.030 56.987 56.048 -0.152 0.000 1.353 237 H CB 0.016 29.707 29.762 -0.119 0.000 1.414 237 H HN 0.189 nan 8.280 nan 0.000 0.536 238 V N 1.006 120.841 119.914 -0.132 0.000 2.287 238 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 238 V C 2.464 178.323 176.094 -0.392 0.000 1.053 238 V CA 2.383 64.549 62.300 -0.223 0.000 1.027 238 V CB -0.695 30.973 31.823 -0.257 0.000 0.646 238 V HN 0.582 nan 8.190 nan 0.000 0.447 239 T N -2.483 111.765 114.554 -0.510 0.000 3.122 239 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 239 T C 0.841 175.330 174.700 -0.352 0.000 1.067 239 T CA -0.346 61.343 62.100 -0.686 0.000 0.966 239 T CB -0.272 68.031 68.868 -0.941 0.000 1.002 239 T HN 0.322 nan 8.240 nan 0.000 0.542 240 R N 1.167 121.517 120.500 -0.251 0.000 2.504 240 R HA 0.128 4.468 4.340 -0.000 0.000 0.291 240 R C 1.218 177.458 176.300 -0.100 0.000 0.974 240 R CA -0.147 55.856 56.100 -0.161 0.000 1.077 240 R CB 0.078 30.292 30.300 -0.143 0.000 0.926 240 R HN 0.361 nan 8.270 nan 0.000 0.407 241 L N 3.553 124.738 121.223 -0.063 0.000 2.089 241 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 241 L C 1.749 178.621 176.870 0.003 0.000 1.079 241 L CA 1.598 56.428 54.840 -0.017 0.000 0.758 241 L CB -0.233 41.822 42.059 -0.007 0.000 0.891 241 L HN 0.706 nan 8.230 nan 0.000 0.433 242 E N -0.145 120.052 120.200 -0.005 0.000 2.331 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 242 E C 1.201 177.815 176.600 0.025 0.000 1.008 242 E CA 0.709 57.117 56.400 0.012 0.000 0.843 242 E CB -0.109 29.595 29.700 0.006 0.000 0.761 242 E HN 0.408 nan 8.360 nan 0.000 0.507 243 N N 0.055 118.761 118.700 0.010 0.000 2.235 243 N HA 0.024 4.764 4.740 -0.000 0.000 0.209 243 N C -0.358 175.186 175.510 0.057 0.000 1.122 243 N CA 0.351 53.415 53.050 0.024 0.000 0.845 243 N CB 0.716 39.199 38.487 -0.006 0.000 1.004 243 N HN 0.168 nan 8.380 nan 0.000 0.499 244 T N -3.226 111.379 114.554 0.085 0.000 2.930 244 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 244 T C -0.493 174.329 174.700 0.204 0.000 1.052 244 T CA -0.854 61.349 62.100 0.172 0.000 1.017 244 T CB 2.419 71.404 68.868 0.196 0.000 1.137 244 T HN -0.210 nan 8.240 nan 0.000 0.511 245 V N 0.655 120.751 119.914 0.303 0.000 2.760 245 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 245 V C -0.953 175.365 176.094 0.374 0.000 1.077 245 V CA -1.023 61.459 62.300 0.303 0.000 0.910 245 V CB 1.953 33.975 31.823 0.332 0.000 1.008 245 V HN 1.128 nan 8.190 nan 0.000 0.424 246 R N 6.240 126.891 120.500 0.251 0.000 2.445 246 R HA 0.443 4.783 4.340 -0.000 0.000 0.308 246 R C -1.599 174.805 176.300 0.175 0.000 0.961 246 R CA -0.662 55.566 56.100 0.214 0.000 0.862 246 R CB 1.367 31.725 30.300 0.096 0.000 1.144 246 R HN 0.816 nan 8.270 nan 0.000 0.447 247 W N 6.424 127.700 121.300 -0.039 0.000 2.532 247 W HA 0.364 5.023 4.660 -0.000 0.000 0.321 247 W C -1.173 175.165 176.519 -0.302 0.000 1.037 247 W CA -1.025 56.125 57.345 -0.325 0.000 1.220 247 W CB 1.463 30.603 29.460 -0.533 0.000 1.361 247 W HN 0.540 nan 8.180 nan 0.000 0.468 248 R N 5.252 125.277 120.500 -0.791 0.000 2.207 248 R HA 0.218 4.558 4.340 -0.000 0.000 0.334 248 R C -1.027 174.947 176.300 -0.543 0.000 1.013 248 R CA -0.342 55.471 56.100 -0.478 0.000 0.858 248 R CB 0.568 30.649 30.300 -0.364 0.000 1.094 248 R HN 0.425 nan 8.270 nan 0.000 0.457 249 W N 3.020 124.286 121.300 -0.057 0.000 2.261 249 W HA 0.231 4.891 4.660 -0.000 0.000 0.323 249 W C 0.188 176.729 176.519 0.037 0.000 1.243 249 W CA -0.142 57.288 57.345 0.143 0.000 1.210 249 W CB 0.894 30.476 29.460 0.203 0.000 1.149 249 W HN 0.432 nan 8.180 nan 0.000 0.562 250 E N 1.411 121.823 120.200 0.353 0.000 2.256 250 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 250 E C -0.518 176.239 176.600 0.261 0.000 0.892 250 E CA -1.123 55.406 56.400 0.215 0.000 0.775 250 E CB 1.731 31.506 29.700 0.126 0.000 1.207 250 E HN 0.486 nan 8.360 nan 0.000 0.420 251 A N 1.213 124.130 122.820 0.162 0.000 2.565 251 A HA 0.354 4.674 4.320 -0.000 0.000 0.237 251 A C 1.220 178.891 177.584 0.146 0.000 1.053 251 A CA 1.150 53.265 52.037 0.130 0.000 0.755 251 A CB -0.578 18.464 19.000 0.070 0.000 0.980 251 A HN 0.908 nan 8.150 nan 0.000 0.506 252 G N 1.855 110.738 108.800 0.140 0.000 2.176 252 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 252 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 252 G C -0.056 174.967 174.900 0.204 0.000 0.979 252 G CA 0.352 45.525 45.100 0.122 0.000 0.641 252 G HN 0.860 nan 8.290 nan 0.000 0.530 253 D N 0.113 120.720 120.400 0.345 0.000 2.345 253 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 253 D C 0.272 176.864 176.300 0.486 0.000 1.108 253 D CA 0.185 54.461 54.000 0.459 0.000 0.894 253 D CB 1.812 43.044 40.800 0.721 0.000 1.203 253 D HN 0.199 nan 8.370 nan 0.000 0.430 254 V N 1.295 121.439 119.914 0.384 0.000 2.531 254 V HA 0.677 4.797 4.120 -0.000 0.000 0.301 254 V C -0.166 176.106 176.094 0.296 0.000 1.034 254 V CA -0.885 61.632 62.300 0.361 0.000 0.865 254 V CB 1.728 33.657 31.823 0.178 0.000 0.995 254 V HN 0.670 nan 8.190 nan 0.000 0.424 255 A N 6.090 129.118 122.820 0.347 0.000 2.337 255 A HA 0.948 5.267 4.320 -0.000 0.000 0.329 255 A C -0.821 176.836 177.584 0.120 0.000 1.146 255 A CA -0.556 51.498 52.037 0.029 0.000 0.800 255 A CB 0.893 19.950 19.000 0.095 0.000 1.220 255 A HN 0.761 nan 8.150 nan 0.000 0.472 256 I N 1.620 122.139 120.570 -0.084 0.000 2.466 256 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 256 I C -0.915 175.147 176.117 -0.092 0.000 1.026 256 I CA -0.383 60.885 61.300 -0.054 0.000 1.078 256 I CB 1.658 39.681 38.000 0.039 0.000 1.249 256 I HN 0.946 nan 8.210 nan 0.000 0.429 257 W N 4.510 125.707 121.300 -0.172 0.000 2.864 257 W HA 0.574 5.234 4.660 -0.000 0.000 0.343 257 W C -1.053 175.455 176.519 -0.018 0.000 1.109 257 W CA -0.942 56.297 57.345 -0.177 0.000 1.192 257 W CB 0.625 29.986 29.460 -0.165 0.000 1.426 257 W HN 0.283 nan 8.180 nan 0.000 0.529 258 D N 2.125 122.665 120.400 0.232 0.000 2.411 258 D HA 0.032 4.672 4.640 -0.000 0.000 0.225 258 D C 0.484 176.987 176.300 0.338 0.000 1.156 258 D CA 0.065 54.181 54.000 0.195 0.000 0.874 258 D CB 0.559 41.470 40.800 0.185 0.000 1.034 258 D HN 0.627 nan 8.370 nan 0.000 0.502 259 N N 2.988 121.875 118.700 0.312 0.000 2.550 259 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 259 N C 1.225 176.953 175.510 0.362 0.000 1.110 259 N CA 0.671 53.988 53.050 0.444 0.000 0.912 259 N CB 0.207 38.924 38.487 0.384 0.000 0.968 259 N HN 0.326 nan 8.380 nan 0.000 0.448 260 R N -0.997 119.654 120.500 0.251 0.000 2.240 260 R HA 0.192 4.532 4.340 -0.000 0.000 0.203 260 R C 0.499 176.926 176.300 0.213 0.000 1.011 260 R CA 0.966 57.176 56.100 0.183 0.000 1.007 260 R CB 0.340 30.602 30.300 -0.063 0.000 0.911 260 R HN 0.138 nan 8.270 nan 0.000 0.468 261 A N 0.884 123.854 122.820 0.251 0.000 2.592 261 A HA 0.165 4.485 4.320 -0.000 0.000 0.290 261 A C 0.006 177.715 177.584 0.208 0.000 0.998 261 A CA -0.353 51.809 52.037 0.209 0.000 0.983 261 A CB 0.448 19.570 19.000 0.203 0.000 1.240 261 A HN 0.190 nan 8.150 nan 0.000 0.535 262 T N -3.166 111.547 114.554 0.265 0.000 2.865 262 T HA 0.734 5.084 4.350 -0.000 0.000 0.294 262 T C -0.816 174.052 174.700 0.280 0.000 1.119 262 T CA -0.632 61.644 62.100 0.293 0.000 1.007 262 T CB 1.683 70.799 68.868 0.412 0.000 1.225 262 T HN 0.204 nan 8.240 nan 0.000 0.515 263 Q N 0.306 120.269 119.800 0.271 0.000 2.458 263 Q HA 0.548 4.888 4.340 -0.000 0.000 0.282 263 Q C -0.922 175.251 176.000 0.287 0.000 1.106 263 Q CA -1.117 54.830 55.803 0.240 0.000 0.814 263 Q CB 2.145 31.033 28.738 0.250 0.000 1.425 263 Q HN 0.932 nan 8.270 nan 0.000 0.437 264 H N -1.042 117.943 119.070 -0.143 0.000 2.977 264 H HA 0.542 5.098 4.556 -0.000 0.000 0.350 264 H C -1.913 173.051 175.328 -0.607 0.000 1.238 264 H CA -0.778 54.956 56.048 -0.524 0.000 1.124 264 H CB 1.510 30.499 29.762 -1.289 0.000 1.866 264 H HN 0.716 nan 8.280 nan 0.000 0.550 265 Y N 0.688 120.423 120.300 -0.941 0.000 2.399 265 Y HA 0.562 5.112 4.550 -0.000 0.000 0.327 265 Y C -1.633 173.940 175.900 -0.545 0.000 1.111 265 Y CA -0.560 56.996 58.100 -0.907 0.000 1.047 265 Y CB 1.723 39.166 38.460 -1.696 0.000 1.259 265 Y HN 1.021 nan 8.280 nan 0.000 0.434 266 A N 5.684 128.333 122.820 -0.284 0.000 2.252 266 A HA 0.623 4.943 4.320 -0.000 0.000 0.309 266 A C -1.038 176.541 177.584 -0.009 0.000 1.285 266 A CA -0.597 51.392 52.037 -0.079 0.000 0.900 266 A CB 0.074 19.048 19.000 -0.043 0.000 1.157 266 A HN 0.572 nan 8.150 nan 0.000 0.536 267 V N 3.191 123.212 119.914 0.180 0.000 2.479 267 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 267 V C 0.417 176.637 176.094 0.210 0.000 1.031 267 V CA 0.147 62.593 62.300 0.243 0.000 1.038 267 V CB 0.970 32.908 31.823 0.191 0.000 0.981 267 V HN 0.880 nan 8.190 nan 0.000 0.478 268 D N 4.135 124.589 120.400 0.090 0.000 2.767 268 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 268 D C 0.471 176.702 176.300 -0.114 0.000 1.187 268 D CA -0.444 53.519 54.000 -0.062 0.000 0.999 268 D CB 0.272 40.978 40.800 -0.156 0.000 1.042 268 D HN 0.723 nan 8.370 nan 0.000 0.510 269 D N 0.009 120.416 120.400 0.012 0.000 2.513 269 D HA -0.047 4.592 4.640 -0.000 0.000 0.222 269 D C 0.742 177.064 176.300 0.037 0.000 1.210 269 D CA -0.277 53.730 54.000 0.011 0.000 0.825 269 D CB -0.971 39.873 40.800 0.072 0.000 1.037 269 D HN 0.518 nan 8.370 nan 0.000 0.506 270 Y N -1.514 118.791 120.300 0.008 0.000 2.458 270 Y HA 0.524 5.074 4.550 -0.000 0.000 0.256 270 Y C 1.517 177.417 175.900 0.001 0.000 1.159 270 Y CA -0.516 57.589 58.100 0.008 0.000 1.261 270 Y CB 0.110 38.579 38.460 0.014 0.000 1.119 270 Y HN 0.037 nan 8.280 nan 0.000 0.524 271 G N 1.879 110.529 108.800 -0.249 0.000 2.629 271 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.313 271 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.313 271 G C 1.039 175.879 174.900 -0.100 0.000 1.217 271 G CA 1.677 46.685 45.100 -0.154 0.000 0.994 271 G HN 0.885 nan 8.290 nan 0.000 0.549 272 T N -0.776 113.777 114.554 -0.002 0.000 3.122 272 T HA 0.399 4.749 4.350 -0.000 0.000 0.250 272 T C 0.930 175.689 174.700 0.098 0.000 1.067 272 T CA 1.094 63.216 62.100 0.037 0.000 0.966 272 T CB 0.107 68.984 68.868 0.017 0.000 1.002 272 T HN 0.707 nan 8.240 nan 0.000 0.542 273 Q N 2.845 122.740 119.800 0.159 0.000 2.274 273 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 273 Q C -2.442 173.656 176.000 0.164 0.000 1.047 273 Q CA -1.498 54.396 55.803 0.152 0.000 0.907 273 Q CB 0.144 28.980 28.738 0.163 0.000 1.171 273 Q HN 0.285 nan 8.270 nan 0.000 0.381 274 P HA 0.049 nan 4.420 nan 0.000 0.268 274 P C -0.947 176.335 177.300 -0.030 0.000 1.205 274 P CA 0.122 63.248 63.100 0.043 0.000 0.771 274 P CB 0.584 32.295 31.700 0.019 0.000 0.858 275 R N 3.156 123.618 120.500 -0.062 0.000 2.510 275 R HA 0.564 4.904 4.340 -0.000 0.000 0.294 275 R C -1.522 174.704 176.300 -0.123 0.000 1.056 275 R CA -0.445 55.542 56.100 -0.187 0.000 0.918 275 R CB 0.800 30.845 30.300 -0.425 0.000 1.187 275 R HN 0.440 nan 8.270 nan 0.000 0.437 276 I N 5.612 126.107 120.570 -0.125 0.000 2.499 276 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 276 I C -0.434 175.605 176.117 -0.130 0.000 1.048 276 I CA -1.119 60.125 61.300 -0.095 0.000 1.062 276 I CB 2.144 40.112 38.000 -0.053 0.000 1.238 276 I HN 0.366 nan 8.210 nan 0.000 0.426 277 V N 2.817 122.653 119.914 -0.129 0.000 2.962 277 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 277 V C -0.709 175.344 176.094 -0.068 0.000 1.099 277 V CA -0.871 61.336 62.300 -0.155 0.000 0.971 277 V CB 2.263 33.932 31.823 -0.257 0.000 1.028 277 V HN 0.741 nan 8.190 nan 0.000 0.430 278 R N 1.450 121.925 120.500 -0.041 0.000 2.561 278 R HA 0.695 5.035 4.340 -0.000 0.000 0.297 278 R C -0.793 175.521 176.300 0.024 0.000 0.969 278 R CA -0.694 55.404 56.100 -0.003 0.000 0.879 278 R CB 2.513 32.812 30.300 -0.002 0.000 1.178 278 R HN 0.903 nan 8.270 nan 0.000 0.445 279 R N 2.378 122.898 120.500 0.034 0.000 2.599 279 R HA 0.523 4.863 4.340 -0.000 0.000 0.295 279 R C -1.424 174.885 176.300 0.015 0.000 0.963 279 R CA -0.575 55.551 56.100 0.044 0.000 0.883 279 R CB 1.651 32.000 30.300 0.082 0.000 1.171 279 R HN 0.332 nan 8.270 nan 0.000 0.450 280 V N 3.115 123.021 119.914 -0.014 0.000 2.495 280 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 280 V C -0.355 175.686 176.094 -0.088 0.000 1.031 280 V CA -0.674 61.603 62.300 -0.038 0.000 0.871 280 V CB 2.034 33.834 31.823 -0.038 0.000 0.988 280 V HN 0.836 nan 8.190 nan 0.000 0.432 281 T N 6.076 120.585 114.554 -0.075 0.000 2.823 281 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 281 T C -0.433 174.209 174.700 -0.097 0.000 0.998 281 T CA -0.330 61.712 62.100 -0.097 0.000 0.994 281 T CB 1.015 69.862 68.868 -0.034 0.000 0.960 281 T HN 0.369 nan 8.240 nan 0.000 0.448 282 L N 2.367 123.516 121.223 -0.123 0.000 2.317 282 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 282 L C 0.737 177.549 176.870 -0.096 0.000 1.024 282 L CA -1.296 53.475 54.840 -0.116 0.000 0.810 282 L CB 1.258 43.230 42.059 -0.144 0.000 1.240 282 L HN 0.677 nan 8.230 nan 0.000 0.427 283 A N 2.050 124.817 122.820 -0.088 0.000 2.498 283 A HA 0.543 4.863 4.320 -0.000 0.000 0.239 283 A C 0.499 178.019 177.584 -0.106 0.000 1.068 283 A CA 0.492 52.478 52.037 -0.085 0.000 0.766 283 A CB 0.200 19.155 19.000 -0.076 0.000 1.003 283 A HN 0.851 nan 8.150 nan 0.000 0.497 284 G N 0.868 109.590 108.800 -0.130 0.000 3.016 284 G HA2 0.605 4.565 3.960 -0.000 0.000 0.270 284 G HA3 0.605 4.565 3.960 -0.000 0.000 0.270 284 G C -0.834 173.948 174.900 -0.197 0.000 1.352 284 G CA -0.622 44.369 45.100 -0.182 0.000 1.060 284 G HN 0.714 nan 8.290 nan 0.000 0.538 285 E N -1.111 118.944 120.200 -0.240 0.000 2.232 285 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 285 E C -0.276 176.182 176.600 -0.237 0.000 1.001 285 E CA -0.746 55.535 56.400 -0.198 0.000 0.870 285 E CB 1.745 31.341 29.700 -0.174 0.000 1.175 285 E HN 0.205 nan 8.360 nan 0.000 0.407 286 V N 2.975 122.802 119.914 -0.145 0.000 2.529 286 V HA 0.108 4.228 4.120 -0.000 0.000 0.292 286 V C -2.046 173.981 176.094 -0.112 0.000 1.028 286 V CA -1.164 61.076 62.300 -0.101 0.000 1.074 286 V CB 0.014 31.819 31.823 -0.031 0.000 0.958 286 V HN 0.564 nan 8.190 nan 0.000 0.481 287 P HA 0.179 nan 4.420 nan 0.000 0.268 287 P C -0.755 176.530 177.300 -0.024 0.000 1.205 287 P CA 0.002 63.049 63.100 -0.089 0.000 0.771 287 P CB 0.545 32.232 31.700 -0.021 0.000 0.858 288 V N 3.189 123.078 119.914 -0.042 0.000 2.459 288 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 288 V C 1.007 177.084 176.094 -0.028 0.000 1.029 288 V CA -0.479 61.817 62.300 -0.007 0.000 0.874 288 V CB 1.288 33.105 31.823 -0.010 0.000 0.985 288 V HN 0.715 nan 8.190 nan 0.000 0.438 289 G N 2.327 111.125 108.800 -0.002 0.000 2.621 289 G HA2 0.365 4.325 3.960 -0.000 0.000 0.271 289 G HA3 0.365 4.325 3.960 -0.000 0.000 0.271 289 G C 1.033 175.938 174.900 0.009 0.000 1.236 289 G CA -0.306 44.777 45.100 -0.029 0.000 0.958 289 G HN 0.507 nan 8.290 nan 0.000 0.512 290 V N 0.792 120.709 119.914 0.006 0.000 2.490 290 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 290 V C 2.255 178.379 176.094 0.050 0.000 1.061 290 V CA 2.322 64.631 62.300 0.015 0.000 1.064 290 V CB -0.434 31.402 31.823 0.022 0.000 0.670 290 V HN 0.864 nan 8.190 nan 0.000 0.461 291 D N -0.778 119.674 120.400 0.087 0.000 2.328 291 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 291 D C 1.523 177.875 176.300 0.088 0.000 1.072 291 D CA 0.859 54.915 54.000 0.093 0.000 0.850 291 D CB 0.419 41.292 40.800 0.121 0.000 0.922 291 D HN 0.428 nan 8.370 nan 0.000 0.516 292 G N 0.005 108.856 108.800 0.084 0.000 2.195 292 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 292 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 292 G C 0.150 175.113 174.900 0.105 0.000 0.984 292 G CA -0.056 45.088 45.100 0.073 0.000 0.633 292 G HN 0.448 nan 8.290 nan 0.000 0.525 293 Q N -0.076 119.828 119.800 0.172 0.000 2.394 293 Q HA 0.621 4.961 4.340 -0.000 0.000 0.248 293 Q C 0.402 176.570 176.000 0.280 0.000 0.992 293 Q CA 0.114 56.061 55.803 0.240 0.000 0.888 293 Q CB 0.984 29.940 28.738 0.362 0.000 1.257 293 Q HN 0.467 nan 8.270 nan 0.000 0.462 294 L N 0.726 122.106 121.223 0.261 0.000 2.334 294 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 294 L C 0.106 177.180 176.870 0.340 0.000 1.020 294 L CA -0.803 54.167 54.840 0.217 0.000 0.812 294 L CB 1.829 43.956 42.059 0.113 0.000 1.264 294 L HN 0.603 nan 8.230 nan 0.000 0.439 295 S N 1.509 117.359 115.700 0.250 0.000 2.576 295 S HA 0.339 4.809 4.470 -0.000 0.000 0.272 295 S C -0.184 174.499 174.600 0.138 0.000 1.352 295 S CA -0.425 57.916 58.200 0.234 0.000 1.021 295 S CB 0.439 63.692 63.200 0.089 0.000 0.887 295 S HN 0.665 nan 8.310 nan 0.000 0.542 296 R N -0.173 120.383 120.500 0.093 0.000 2.535 296 R HA 0.384 4.724 4.340 -0.000 0.000 0.274 296 R C -1.489 174.829 176.300 0.029 0.000 1.090 296 R CA -0.644 55.486 56.100 0.050 0.000 0.930 296 R CB 0.417 30.748 30.300 0.051 0.000 1.223 296 R HN 0.421 nan 8.270 nan 0.000 0.441 297 T N 2.410 116.989 114.554 0.042 0.000 2.888 297 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 297 T C 1.131 175.871 174.700 0.067 0.000 1.001 297 T CA 0.658 62.807 62.100 0.082 0.000 1.147 297 T CB 1.052 70.002 68.868 0.135 0.000 0.931 297 T HN 0.744 nan 8.240 nan 0.000 0.541 298 T N 1.162 115.761 114.554 0.074 0.000 3.003 298 T HA 0.360 4.710 4.350 -0.000 0.000 0.261 298 T C 0.734 175.458 174.700 0.039 0.000 1.003 298 T CA -0.403 61.727 62.100 0.050 0.000 0.917 298 T CB 0.639 69.538 68.868 0.051 0.000 1.084 298 T HN 0.314 nan 8.240 nan 0.000 0.522 299 R N 0.000 120.529 120.500 0.048 0.000 2.786 299 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 299 R CA 0.000 56.104 56.100 0.007 0.000 0.921 299 R CB 0.000 30.310 30.300 0.017 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535