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 1uc3_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 I N 1.146 121.727 120.570 0.018 0.000 2.517 2 I HA 0.316 4.486 4.170 0.001 0.000 0.285 2 I C 0.748 176.862 176.117 -0.005 0.000 1.106 2 I CA -0.266 61.036 61.300 0.004 0.000 1.402 2 I CB 0.377 38.386 38.000 0.017 0.000 1.399 2 I HN 0.167 nan 8.210 nan 0.000 0.535 3 V N 2.556 122.458 119.914 -0.020 0.000 2.994 3 V HA 0.601 4.722 4.120 0.001 0.000 0.318 3 V C -0.130 175.944 176.094 -0.033 0.000 1.085 3 V CA -0.594 61.692 62.300 -0.024 0.000 0.998 3 V CB 1.938 33.745 31.823 -0.026 0.000 1.063 3 V HN 0.811 nan 8.190 nan 0.000 0.447 4 D N -0.103 120.277 120.400 -0.033 0.000 2.540 4 D HA 0.274 4.915 4.640 0.001 0.000 0.229 4 D C 0.295 176.571 176.300 -0.041 0.000 1.250 4 D CA 0.556 54.533 54.000 -0.038 0.000 0.817 4 D CB 0.122 40.910 40.800 -0.019 0.000 1.060 4 D HN 0.963 nan 8.370 nan 0.000 0.508 5 S N -2.167 113.511 115.700 -0.037 0.000 2.685 5 S HA 0.770 5.240 4.470 0.001 0.000 0.282 5 S C 0.806 175.387 174.600 -0.031 0.000 1.159 5 S CA -0.263 57.917 58.200 -0.032 0.000 0.833 5 S CB 1.769 64.953 63.200 -0.027 0.000 1.151 5 S HN 0.777 nan 8.310 nan 0.000 0.485 6 G N 1.126 109.910 108.800 -0.027 0.000 2.561 6 G HA2 -0.017 3.943 3.960 0.001 0.000 0.289 6 G HA3 -0.017 3.943 3.960 0.001 0.000 0.289 6 G C 0.113 174.994 174.900 -0.031 0.000 1.169 6 G CA 0.435 45.519 45.100 -0.026 0.000 0.980 6 G HN 2.049 nan 8.290 nan 0.000 0.550 7 S N -1.500 114.181 115.700 -0.031 0.000 2.579 7 S HA 0.755 5.226 4.470 0.001 0.000 0.272 7 S C -0.618 173.960 174.600 -0.036 0.000 1.141 7 S CA 0.567 58.745 58.200 -0.036 0.000 0.843 7 S CB 1.610 64.791 63.200 -0.031 0.000 1.122 7 S HN 2.194 nan 8.310 nan 0.000 0.468 8 V N 0.942 120.830 119.914 -0.043 0.000 2.914 8 V HA 1.014 5.134 4.120 0.001 0.000 0.314 8 V C 0.272 176.341 176.094 -0.041 0.000 1.084 8 V CA -0.742 61.533 62.300 -0.041 0.000 0.963 8 V CB 0.951 32.743 31.823 -0.051 0.000 1.025 8 V HN 1.292 nan 8.190 nan 0.000 0.432 9 A N 3.409 126.209 122.820 -0.034 0.000 2.466 9 A HA 0.643 4.964 4.320 0.001 0.000 0.238 9 A C -2.107 175.454 177.584 -0.038 0.000 1.074 9 A CA -0.847 51.171 52.037 -0.032 0.000 0.774 9 A CB -0.883 18.103 19.000 -0.024 0.000 1.015 9 A HN 0.879 nan 8.150 nan 0.000 0.498 10 P HA 0.126 nan 4.420 nan 0.000 0.267 10 P C -0.658 176.618 177.300 -0.040 0.000 1.201 10 P CA 0.134 63.210 63.100 -0.040 0.000 0.775 10 P CB 0.272 31.952 31.700 -0.033 0.000 0.854 11 L N 1.698 122.892 121.223 -0.048 0.000 2.367 11 L HA 0.138 4.478 4.340 0.001 0.000 0.275 11 L C 1.114 177.965 176.870 -0.031 0.000 1.129 11 L CA -0.107 54.706 54.840 -0.045 0.000 0.839 11 L CB 0.311 42.333 42.059 -0.061 0.000 1.133 11 L HN 0.487 nan 8.230 nan 0.000 0.453 12 S N 2.298 117.986 115.700 -0.020 0.000 2.624 12 S HA 0.334 4.804 4.470 0.001 0.000 0.263 12 S C 1.176 175.770 174.600 -0.009 0.000 1.287 12 S CA -0.222 57.970 58.200 -0.013 0.000 0.990 12 S CB 1.536 64.732 63.200 -0.006 0.000 0.950 12 S HN 0.685 nan 8.310 nan 0.000 0.561 13 A N 1.509 124.325 122.820 -0.006 0.000 1.908 13 A HA 0.087 4.407 4.320 0.001 0.000 0.218 13 A C 2.377 179.964 177.584 0.005 0.000 1.181 13 A CA 1.930 53.966 52.037 -0.002 0.000 0.627 13 A CB -1.688 17.312 19.000 -0.001 0.000 0.818 13 A HN 1.335 nan 8.150 nan 0.000 0.445 14 A N -0.338 122.487 122.820 0.008 0.000 1.930 14 A HA -0.131 4.189 4.320 0.001 0.000 0.217 14 A C 1.908 179.506 177.584 0.023 0.000 1.175 14 A CA 1.524 53.570 52.037 0.016 0.000 0.627 14 A CB -0.486 18.523 19.000 0.015 0.000 0.815 14 A HN 0.638 nan 8.150 nan 0.000 0.443 15 E N 0.007 120.218 120.200 0.018 0.000 2.077 15 E HA -0.196 4.155 4.350 0.001 0.000 0.193 15 E C 2.032 178.650 176.600 0.029 0.000 0.989 15 E CA 1.366 57.782 56.400 0.026 0.000 0.800 15 E CB -0.155 29.551 29.700 0.011 0.000 0.746 15 E HN 0.590 nan 8.360 nan 0.000 0.452 16 K N 0.206 120.612 120.400 0.010 0.000 2.026 16 K HA -0.101 4.219 4.320 0.001 0.000 0.208 16 K C 2.324 178.941 176.600 0.029 0.000 1.048 16 K CA 1.724 58.013 56.287 0.005 0.000 0.929 16 K CB -0.219 32.274 32.500 -0.011 0.000 0.713 16 K HN 0.051 nan 8.250 nan 0.000 0.439 17 T N 1.559 116.131 114.554 0.030 0.000 2.759 17 T HA -0.142 4.209 4.350 0.001 0.000 0.269 17 T C 1.786 176.522 174.700 0.061 0.000 1.042 17 T CA 1.093 63.217 62.100 0.041 0.000 1.140 17 T CB -0.032 68.855 68.868 0.033 0.000 0.864 17 T HN 0.077 nan 8.240 nan 0.000 0.455 18 K N 1.263 121.701 120.400 0.064 0.000 2.026 18 K HA 0.051 4.372 4.320 0.001 0.000 0.208 18 K C 2.228 178.903 176.600 0.125 0.000 1.048 18 K CA 1.192 57.528 56.287 0.082 0.000 0.929 18 K CB -0.702 31.844 32.500 0.076 0.000 0.713 18 K HN 0.379 nan 8.250 nan 0.000 0.439 19 I N 0.670 121.328 120.570 0.147 0.000 2.127 19 I HA -0.309 3.861 4.170 0.001 0.000 0.241 19 I C 2.610 178.865 176.117 0.230 0.000 1.075 19 I CA 1.272 62.713 61.300 0.235 0.000 1.334 19 I CB -0.229 37.864 38.000 0.156 0.000 1.040 19 I HN 0.156 nan 8.210 nan 0.000 0.405 20 R N 0.619 121.207 120.500 0.147 0.000 2.083 20 R HA -0.182 4.158 4.340 0.001 0.000 0.237 20 R C 2.588 179.010 176.300 0.204 0.000 1.137 20 R CA 2.096 58.294 56.100 0.164 0.000 0.951 20 R CB -0.566 29.790 30.300 0.094 0.000 0.851 20 R HN 0.503 nan 8.270 nan 0.000 0.434 21 S N 0.354 116.141 115.700 0.146 0.000 2.387 21 S HA -0.025 4.446 4.470 0.001 0.000 0.226 21 S C 2.189 176.865 174.600 0.126 0.000 1.026 21 S CA 0.856 59.128 58.200 0.119 0.000 0.972 21 S CB -0.018 63.229 63.200 0.080 0.000 0.814 21 S HN 0.355 nan 8.310 nan 0.000 0.477 22 A N 0.792 123.698 122.820 0.143 0.000 2.014 22 A HA 0.076 4.396 4.320 0.001 0.000 0.218 22 A C 1.901 179.585 177.584 0.167 0.000 1.163 22 A CA 0.823 52.925 52.037 0.108 0.000 0.652 22 A CB -1.113 17.929 19.000 0.069 0.000 0.808 22 A HN 0.843 nan 8.150 nan 0.000 0.449 23 W N 0.657 121.988 121.300 0.052 0.000 2.443 23 W HA -0.062 4.599 4.660 0.001 0.000 0.296 23 W C 2.207 178.796 176.519 0.118 0.000 1.202 23 W CA 1.197 58.597 57.345 0.091 0.000 1.312 23 W CB -0.204 29.340 29.460 0.139 0.000 1.120 23 W HN 0.426 nan 8.180 nan 0.000 0.536 24 A N 1.774 124.683 122.820 0.148 0.000 1.929 24 A HA -0.280 4.041 4.320 0.001 0.000 0.221 24 A C -0.311 177.245 177.584 -0.046 0.000 1.211 24 A CA 2.595 54.666 52.037 0.057 0.000 0.657 24 A CB -2.211 16.847 19.000 0.096 0.000 0.827 24 A HN 0.272 nan 8.150 nan 0.000 0.462 25 P HA -0.080 nan 4.420 nan 0.000 0.216 25 P C 1.608 178.815 177.300 -0.156 0.000 1.153 25 P CA 1.374 64.425 63.100 -0.082 0.000 0.848 25 P CB -0.131 31.536 31.700 -0.055 0.000 0.787 26 V N -1.659 118.107 119.914 -0.247 0.000 2.427 26 V HA -0.237 3.884 4.120 0.001 0.000 0.248 26 V C 2.287 178.126 176.094 -0.424 0.000 1.051 26 V CA 1.593 63.692 62.300 -0.335 0.000 1.048 26 V CB -1.241 30.336 31.823 -0.411 0.000 0.666 26 V HN 0.080 nan 8.190 nan 0.000 0.456 27 Y N 1.671 121.529 120.300 -0.737 0.000 2.286 27 Y HA -0.166 4.384 4.550 0.001 0.000 0.293 27 Y C 2.716 178.561 175.900 -0.091 0.000 1.124 27 Y CA 1.368 59.165 58.100 -0.506 0.000 1.178 27 Y CB -0.021 38.044 38.460 -0.658 0.000 1.010 27 Y HN 0.362 nan 8.280 nan 0.000 0.536 28 S N -0.704 114.900 115.700 -0.160 0.000 2.595 28 S HA -0.156 4.314 4.470 0.001 0.000 0.235 28 S C 1.131 175.579 174.600 -0.255 0.000 0.974 28 S CA 1.011 59.112 58.200 -0.166 0.000 0.942 28 S CB -0.512 62.656 63.200 -0.053 0.000 0.766 28 S HN 0.648 nan 8.310 nan 0.000 0.536 29 N N -0.212 118.329 118.700 -0.265 0.000 2.299 29 N HA 0.085 4.826 4.740 0.001 0.000 0.246 29 N C 0.823 176.184 175.510 -0.247 0.000 1.254 29 N CA -0.090 52.811 53.050 -0.248 0.000 0.879 29 N CB 0.249 38.638 38.487 -0.163 0.000 1.214 29 N HN 0.547 nan 8.380 nan 0.000 0.510 30 Y N 0.614 120.715 120.300 -0.332 0.000 2.241 30 Y HA -0.091 4.460 4.550 0.001 0.000 0.286 30 Y C 1.548 177.374 175.900 -0.122 0.000 1.166 30 Y CA 1.194 59.139 58.100 -0.258 0.000 1.203 30 Y CB -0.542 37.689 38.460 -0.382 0.000 0.977 30 Y HN -0.010 nan 8.280 nan 0.000 0.529 31 E N 0.168 120.155 120.200 -0.355 0.000 2.209 31 E HA -0.107 4.244 4.350 0.001 0.000 0.196 31 E C 1.851 178.427 176.600 -0.041 0.000 0.993 31 E CA 2.004 58.321 56.400 -0.138 0.000 0.819 31 E CB -0.206 29.332 29.700 -0.271 0.000 0.745 31 E HN 0.631 nan 8.360 nan 0.000 0.477 32 T N -1.330 113.179 114.554 -0.074 0.000 3.018 32 T HA 0.080 4.430 4.350 0.001 0.000 0.246 32 T C 1.862 176.552 174.700 -0.017 0.000 1.026 32 T CA 0.394 62.467 62.100 -0.044 0.000 1.081 32 T CB 0.122 68.949 68.868 -0.068 0.000 0.970 32 T HN 0.013 nan 8.240 nan 0.000 0.475 33 S N 1.587 117.274 115.700 -0.022 0.000 2.348 33 S HA -0.060 4.411 4.470 0.001 0.000 0.221 33 S C 2.426 177.054 174.600 0.047 0.000 1.033 33 S CA 1.380 59.577 58.200 -0.005 0.000 1.010 33 S CB -0.964 62.210 63.200 -0.043 0.000 0.891 33 S HN 0.597 nan 8.310 nan 0.000 0.442 34 G N 1.825 110.678 108.800 0.089 0.000 2.491 34 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 34 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 34 G C 1.494 176.448 174.900 0.090 0.000 1.180 34 G CA 1.199 46.371 45.100 0.120 0.000 0.774 34 G HN 0.389 nan 8.290 nan 0.000 0.562 35 V N 1.623 121.577 119.914 0.065 0.000 2.220 35 V HA -0.253 3.868 4.120 0.001 0.000 0.250 35 V C 2.678 178.786 176.094 0.024 0.000 1.056 35 V CA 2.482 64.799 62.300 0.028 0.000 1.016 35 V CB -0.536 31.289 31.823 0.003 0.000 0.639 35 V HN 0.368 nan 8.190 nan 0.000 0.446 36 D N -0.314 120.100 120.400 0.023 0.000 2.133 36 D HA -0.185 4.456 4.640 0.001 0.000 0.195 36 D C 2.044 178.380 176.300 0.060 0.000 0.997 36 D CA 1.725 55.742 54.000 0.028 0.000 0.840 36 D CB -0.240 40.570 40.800 0.018 0.000 0.947 36 D HN 0.449 nan 8.370 nan 0.000 0.452 37 I N 0.237 120.855 120.570 0.080 0.000 2.163 37 I HA -0.241 3.929 4.170 0.001 0.000 0.240 37 I C 2.464 178.678 176.117 0.161 0.000 1.081 37 I CA 0.501 61.872 61.300 0.118 0.000 1.353 37 I CB -0.195 37.881 38.000 0.127 0.000 1.054 37 I HN -0.008 nan 8.210 nan 0.000 0.407 38 L N 0.618 121.926 121.223 0.142 0.000 1.989 38 L HA -0.174 4.167 4.340 0.001 0.000 0.211 38 L C 2.428 179.406 176.870 0.181 0.000 1.071 38 L CA 1.808 56.754 54.840 0.177 0.000 0.749 38 L CB -0.536 41.585 42.059 0.102 0.000 0.890 38 L HN -0.017 nan 8.230 nan 0.000 0.431 39 V N -0.170 119.788 119.914 0.075 0.000 2.287 39 V HA -0.326 3.794 4.120 0.001 0.000 0.248 39 V C 2.667 178.827 176.094 0.109 0.000 1.053 39 V CA 2.072 64.398 62.300 0.043 0.000 1.027 39 V CB -0.770 31.042 31.823 -0.019 0.000 0.646 39 V HN 0.490 nan 8.190 nan 0.000 0.447 40 K N 0.412 120.880 120.400 0.113 0.000 2.009 40 K HA -0.232 4.089 4.320 0.001 0.000 0.210 40 K C 1.964 178.646 176.600 0.135 0.000 1.049 40 K CA 2.073 58.425 56.287 0.109 0.000 0.929 40 K CB -0.816 31.753 32.500 0.114 0.000 0.714 40 K HN 0.363 nan 8.250 nan 0.000 0.440 41 F N 0.189 120.183 119.950 0.073 0.000 2.126 41 F HA -0.154 4.373 4.527 0.001 0.000 0.299 41 F C 1.905 177.736 175.800 0.052 0.000 1.096 41 F CA 1.614 59.659 58.000 0.075 0.000 1.255 41 F CB -0.703 38.359 39.000 0.104 0.000 0.997 41 F HN 0.148 nan 8.300 nan 0.000 0.479 42 F N 1.449 121.219 119.950 -0.300 0.000 2.075 42 F HA -0.200 4.328 4.527 0.001 0.000 0.297 42 F C 2.808 178.400 175.800 -0.345 0.000 1.113 42 F CA 2.612 60.346 58.000 -0.445 0.000 1.218 42 F CB -1.012 37.821 39.000 -0.278 0.000 0.984 42 F HN 0.106 nan 8.300 nan 0.000 0.472 43 T N -3.352 111.167 114.554 -0.057 0.000 2.995 43 T HA -0.074 4.277 4.350 0.001 0.000 0.269 43 T C 1.939 176.532 174.700 -0.178 0.000 1.091 43 T CA 1.288 63.322 62.100 -0.111 0.000 1.128 43 T CB -0.532 68.342 68.868 0.011 0.000 0.891 43 T HN 0.199 nan 8.240 nan 0.000 0.492 44 S N 0.891 116.476 115.700 -0.191 0.000 2.528 44 S HA 0.125 4.596 4.470 0.001 0.000 0.219 44 S C 0.551 175.014 174.600 -0.228 0.000 0.985 44 S CA 0.139 58.246 58.200 -0.154 0.000 0.914 44 S CB 0.166 63.328 63.200 -0.063 0.000 0.776 44 S HN 0.607 nan 8.310 nan 0.000 0.526 45 T N 2.807 117.104 114.554 -0.428 0.000 3.241 45 T HA 0.276 4.627 4.350 0.001 0.000 0.387 45 T C -2.327 172.079 174.700 -0.490 0.000 1.451 45 T CA -1.146 60.694 62.100 -0.434 0.000 1.363 45 T CB 1.555 70.047 68.868 -0.626 0.000 1.074 45 T HN -0.064 nan 8.240 nan 0.000 0.598 46 P HA -0.138 nan 4.420 nan 0.000 0.215 46 P C 1.684 178.803 177.300 -0.302 0.000 1.157 46 P CA 0.890 63.789 63.100 -0.335 0.000 0.874 46 P CB 0.138 31.717 31.700 -0.201 0.000 0.790 47 A N -0.472 122.229 122.820 -0.199 0.000 2.131 47 A HA -0.100 4.220 4.320 0.001 0.000 0.220 47 A C 2.141 179.594 177.584 -0.219 0.000 1.158 47 A CA 1.945 53.913 52.037 -0.115 0.000 0.665 47 A CB -1.375 17.674 19.000 0.081 0.000 0.795 47 A HN 0.245 nan 8.150 nan 0.000 0.460 48 A N -1.285 121.269 122.820 -0.444 0.000 2.220 48 A HA 0.118 4.438 4.320 0.001 0.000 0.211 48 A C 1.817 179.406 177.584 0.008 0.000 1.176 48 A CA 0.591 52.410 52.037 -0.365 0.000 0.834 48 A CB -0.216 18.359 19.000 -0.708 0.000 0.868 48 A HN 0.595 nan 8.150 nan 0.000 0.488 49 Q N 0.397 120.025 119.800 -0.287 0.000 2.291 49 Q HA -0.216 4.124 4.340 0.001 0.000 0.206 49 Q C 1.645 177.703 176.000 0.097 0.000 0.976 49 Q CA 1.525 57.186 55.803 -0.236 0.000 0.875 49 Q CB -0.215 28.128 28.738 -0.658 0.000 0.927 49 Q HN 0.972 nan 8.270 nan 0.000 0.450 50 E N -0.137 119.970 120.200 -0.155 0.000 2.347 50 E HA -0.132 4.219 4.350 0.001 0.000 0.196 50 E C 0.775 177.221 176.600 -0.257 0.000 1.008 50 E CA 0.503 56.757 56.400 -0.243 0.000 0.852 50 E CB -0.139 29.299 29.700 -0.437 0.000 0.783 50 E HN 0.299 nan 8.360 nan 0.000 0.505 51 F N 0.221 120.246 119.950 0.124 0.000 2.811 51 F HA 0.197 4.725 4.527 0.001 0.000 0.301 51 F C 0.100 175.740 175.800 -0.266 0.000 1.151 51 F CA 0.026 57.993 58.000 -0.056 0.000 1.412 51 F CB 0.073 38.995 39.000 -0.130 0.000 1.113 51 F HN -0.076 nan 8.300 nan 0.000 0.579 52 F N 0.246 120.233 119.950 0.062 0.000 2.438 52 F HA 0.375 4.902 4.527 0.001 0.000 0.315 52 F C -1.738 173.977 175.800 -0.141 0.000 1.258 52 F CA -2.856 55.036 58.000 -0.179 0.000 1.180 52 F CB 0.094 38.806 39.000 -0.479 0.000 1.412 52 F HN -0.166 nan 8.300 nan 0.000 0.544 53 P HA -0.204 nan 4.420 nan 0.000 0.216 53 P C 1.129 178.491 177.300 0.104 0.000 1.150 53 P CA 1.583 64.725 63.100 0.070 0.000 0.843 53 P CB 0.182 31.906 31.700 0.041 0.000 0.787 54 K N -1.902 118.549 120.400 0.085 0.000 2.504 54 K HA -0.000 4.320 4.320 0.001 0.000 0.195 54 K C 0.817 177.678 176.600 0.435 0.000 1.036 54 K CA 0.632 57.040 56.287 0.203 0.000 0.984 54 K CB -0.237 32.384 32.500 0.202 0.000 0.788 54 K HN 0.173 nan 8.250 nan 0.000 0.488 55 F N 1.235 121.253 119.950 0.114 0.000 2.727 55 F HA 0.167 4.695 4.527 0.001 0.000 0.302 55 F C 0.655 176.482 175.800 0.045 0.000 1.097 55 F CA -0.940 57.068 58.000 0.014 0.000 1.330 55 F CB -0.462 38.445 39.000 -0.155 0.000 1.084 55 F HN -0.252 nan 8.300 nan 0.000 0.578 56 K N 0.956 121.512 120.400 0.260 0.000 2.477 56 K HA 0.242 4.563 4.320 0.001 0.000 0.275 56 K C 1.209 177.884 176.600 0.126 0.000 1.054 56 K CA 1.117 57.507 56.287 0.172 0.000 1.135 56 K CB -0.404 32.171 32.500 0.124 0.000 0.854 56 K HN 0.468 nan 8.250 nan 0.000 0.484 57 G N 2.900 111.765 108.800 0.108 0.000 2.238 57 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 57 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 57 G C -0.094 174.842 174.900 0.061 0.000 0.996 57 G CA 0.085 45.228 45.100 0.071 0.000 0.632 57 G HN 0.506 nan 8.290 nan 0.000 0.503 58 M N 1.370 121.016 119.600 0.077 0.000 2.311 58 M HA 0.579 5.060 4.480 0.001 0.000 0.325 58 M C 0.937 177.318 176.300 0.135 0.000 1.061 58 M CA 0.190 55.515 55.300 0.041 0.000 0.957 58 M CB 2.160 34.720 32.600 -0.067 0.000 1.646 58 M HN 0.353 nan 8.290 nan 0.000 0.434 59 T N -3.225 111.409 114.554 0.133 0.000 3.046 59 T HA 0.155 4.506 4.350 0.001 0.000 0.270 59 T C 0.550 175.340 174.700 0.150 0.000 0.920 59 T CA -0.300 61.937 62.100 0.229 0.000 0.874 59 T CB 0.382 69.321 68.868 0.118 0.000 1.214 59 T HN 0.510 nan 8.240 nan 0.000 0.536 60 S N 0.313 116.052 115.700 0.066 0.000 2.610 60 S HA 0.719 5.189 4.470 0.001 0.000 0.273 60 S C 1.680 176.285 174.600 0.007 0.000 1.274 60 S CA -0.001 58.217 58.200 0.030 0.000 1.023 60 S CB 1.066 64.270 63.200 0.006 0.000 0.962 60 S HN 0.497 nan 8.310 nan 0.000 0.523 61 A N 3.129 125.951 122.820 0.003 0.000 1.898 61 A HA -0.034 4.287 4.320 0.001 0.000 0.216 61 A C 1.594 179.154 177.584 -0.040 0.000 1.181 61 A CA 2.053 54.081 52.037 -0.016 0.000 0.620 61 A CB -1.127 17.870 19.000 -0.005 0.000 0.819 61 A HN 0.897 nan 8.150 nan 0.000 0.442 62 D N -0.528 119.853 120.400 -0.031 0.000 2.117 62 D HA -0.150 4.490 4.640 0.001 0.000 0.197 62 D C 2.309 178.578 176.300 -0.053 0.000 0.987 62 D CA 1.628 55.606 54.000 -0.037 0.000 0.829 62 D CB -0.131 40.653 40.800 -0.026 0.000 0.961 62 D HN 0.632 nan 8.370 nan 0.000 0.460 63 Q N -0.134 119.632 119.800 -0.057 0.000 2.020 63 Q HA -0.037 4.304 4.340 0.001 0.000 0.198 63 Q C 2.416 178.338 176.000 -0.130 0.000 0.974 63 Q CA 0.679 56.437 55.803 -0.075 0.000 0.829 63 Q CB -0.148 28.554 28.738 -0.059 0.000 0.894 63 Q HN 0.299 nan 8.270 nan 0.000 0.433 64 L N 0.975 122.090 121.223 -0.179 0.000 2.043 64 L HA -0.262 4.079 4.340 0.001 0.000 0.212 64 L C 2.309 179.025 176.870 -0.257 0.000 1.075 64 L CA 1.467 56.117 54.840 -0.316 0.000 0.752 64 L CB -0.480 41.351 42.059 -0.379 0.000 0.891 64 L HN 0.174 nan 8.230 nan 0.000 0.432 65 K N 0.239 120.544 120.400 -0.159 0.000 2.147 65 K HA -0.161 4.160 4.320 0.001 0.000 0.205 65 K C 1.848 178.392 176.600 -0.095 0.000 1.049 65 K CA 1.184 57.403 56.287 -0.112 0.000 0.936 65 K CB -0.079 32.377 32.500 -0.073 0.000 0.722 65 K HN 0.330 nan 8.250 nan 0.000 0.446 66 K N 0.636 120.980 120.400 -0.093 0.000 2.487 66 K HA 0.047 4.368 4.320 0.001 0.000 0.192 66 K C 0.588 177.144 176.600 -0.073 0.000 1.027 66 K CA -0.043 56.202 56.287 -0.070 0.000 1.054 66 K CB 0.498 32.964 32.500 -0.057 0.000 0.824 66 K HN -0.097 nan 8.250 nan 0.000 0.510 67 S N 0.233 115.866 115.700 -0.111 0.000 2.513 67 S HA 0.346 4.816 4.470 0.001 0.000 0.276 67 S C 0.937 175.504 174.600 -0.055 0.000 1.254 67 S CA -0.559 57.580 58.200 -0.102 0.000 1.053 67 S CB 1.330 64.418 63.200 -0.186 0.000 0.958 67 S HN 0.300 nan 8.310 nan 0.000 0.491 68 A N 4.024 126.838 122.820 -0.009 0.000 2.066 68 A HA 0.020 4.340 4.320 0.001 0.000 0.218 68 A C 1.680 179.330 177.584 0.110 0.000 1.157 68 A CA 1.048 53.106 52.037 0.036 0.000 0.670 68 A CB -0.314 18.694 19.000 0.014 0.000 0.804 68 A HN 0.884 nan 8.150 nan 0.000 0.453 69 D N -0.165 120.298 120.400 0.103 0.000 2.137 69 D HA -0.073 4.568 4.640 0.001 0.000 0.202 69 D C 2.040 178.514 176.300 0.290 0.000 0.970 69 D CA 1.289 55.427 54.000 0.230 0.000 0.837 69 D CB -0.152 40.783 40.800 0.224 0.000 0.981 69 D HN 0.225 nan 8.370 nan 0.000 0.475 70 V N 1.359 121.259 119.914 -0.024 0.000 2.343 70 V HA -0.220 3.901 4.120 0.001 0.000 0.247 70 V C 2.595 178.728 176.094 0.064 0.000 1.051 70 V CA 1.422 63.565 62.300 -0.263 0.000 1.036 70 V CB -0.425 30.973 31.823 -0.709 0.000 0.654 70 V HN 0.099 nan 8.190 nan 0.000 0.451 71 R N -1.131 119.422 120.500 0.088 0.000 2.073 71 R HA -0.226 4.115 4.340 0.001 0.000 0.234 71 R C 2.322 178.816 176.300 0.323 0.000 1.134 71 R CA 2.218 58.416 56.100 0.163 0.000 0.952 71 R CB -0.367 30.013 30.300 0.133 0.000 0.850 71 R HN 0.740 nan 8.270 nan 0.000 0.433 72 W N 0.523 121.906 121.300 0.137 0.000 2.335 72 W HA -0.295 4.366 4.660 0.001 0.000 0.311 72 W C 1.946 178.604 176.519 0.231 0.000 1.213 72 W CA 1.837 59.277 57.345 0.159 0.000 1.274 72 W CB -0.402 29.134 29.460 0.127 0.000 1.148 72 W HN 0.354 nan 8.180 nan 0.000 0.498 73 H N -0.130 119.003 119.070 0.105 0.000 2.353 73 H HA -0.153 4.404 4.556 0.001 0.000 0.300 73 H C 2.370 177.712 175.328 0.024 0.000 1.090 73 H CA 1.695 57.742 56.048 -0.003 0.000 1.327 73 H CB -0.120 29.808 29.762 0.275 0.000 1.383 73 H HN 0.145 nan 8.280 nan 0.000 0.508 74 A N 0.842 123.805 122.820 0.238 0.000 1.883 74 A HA -0.224 4.097 4.320 0.001 0.000 0.217 74 A C 2.170 179.831 177.584 0.127 0.000 1.186 74 A CA 1.952 54.081 52.037 0.153 0.000 0.624 74 A CB -0.520 18.558 19.000 0.129 0.000 0.822 74 A HN 0.608 nan 8.150 nan 0.000 0.444 75 E N -0.751 119.518 120.200 0.116 0.000 2.110 75 E HA -0.186 4.165 4.350 0.001 0.000 0.193 75 E C 2.316 178.854 176.600 -0.104 0.000 0.988 75 E CA 1.300 57.753 56.400 0.088 0.000 0.804 75 E CB -0.091 29.758 29.700 0.248 0.000 0.745 75 E HN 0.559 nan 8.360 nan 0.000 0.458 76 R N 0.204 120.538 120.500 -0.278 0.000 2.075 76 R HA -0.049 4.292 4.340 0.001 0.000 0.232 76 R C 2.284 178.540 176.300 -0.072 0.000 1.126 76 R CA 0.990 56.915 56.100 -0.293 0.000 0.963 76 R CB -0.218 29.786 30.300 -0.493 0.000 0.858 76 R HN 0.180 nan 8.270 nan 0.000 0.435 77 I N 0.116 120.704 120.570 0.030 0.000 2.113 77 I HA -0.270 3.901 4.170 0.001 0.000 0.238 77 I C 2.197 178.381 176.117 0.112 0.000 1.070 77 I CA 1.058 62.417 61.300 0.099 0.000 1.332 77 I CB -0.315 37.775 38.000 0.150 0.000 1.044 77 I HN 0.092 nan 8.210 nan 0.000 0.402 78 I N 1.352 122.011 120.570 0.148 0.000 2.248 78 I HA -0.323 3.848 4.170 0.001 0.000 0.248 78 I C 2.175 178.464 176.117 0.288 0.000 1.107 78 I CA 1.771 63.231 61.300 0.266 0.000 1.373 78 I CB -0.626 37.517 38.000 0.239 0.000 1.055 78 I HN 0.234 nan 8.210 nan 0.000 0.418 79 N N 0.239 119.002 118.700 0.104 0.000 2.331 79 N HA -0.025 4.716 4.740 0.001 0.000 0.180 79 N C 1.815 177.348 175.510 0.039 0.000 1.019 79 N CA 1.132 54.229 53.050 0.078 0.000 0.881 79 N CB -0.034 38.421 38.487 -0.053 0.000 0.972 79 N HN 0.475 nan 8.380 nan 0.000 0.435 80 A N 0.573 123.405 122.820 0.021 0.000 1.930 80 A HA -0.039 4.282 4.320 0.001 0.000 0.217 80 A C 2.395 179.938 177.584 -0.069 0.000 1.175 80 A CA 0.930 52.954 52.037 -0.022 0.000 0.627 80 A CB -0.439 18.556 19.000 -0.009 0.000 0.815 80 A HN 0.089 nan 8.150 nan 0.000 0.443 81 V N 0.672 120.562 119.914 -0.040 0.000 2.453 81 V HA -0.199 3.921 4.120 0.001 0.000 0.247 81 V C 2.353 178.221 176.094 -0.376 0.000 1.048 81 V CA 2.069 64.254 62.300 -0.192 0.000 1.049 81 V CB -1.065 30.700 31.823 -0.097 0.000 0.672 81 V HN 0.721 nan 8.190 nan 0.000 0.457 82 N N 0.738 119.374 118.700 -0.106 0.000 2.166 82 N HA -0.186 4.554 4.740 0.001 0.000 0.186 82 N C 1.477 176.842 175.510 -0.241 0.000 1.019 82 N CA 1.623 54.586 53.050 -0.146 0.000 0.856 82 N CB -0.188 38.273 38.487 -0.043 0.000 0.993 82 N HN 0.423 nan 8.380 nan 0.000 0.426 83 D N -0.210 120.093 120.400 -0.161 0.000 2.144 83 D HA -0.079 4.562 4.640 0.001 0.000 0.199 83 D C 1.730 177.922 176.300 -0.179 0.000 0.984 83 D CA 1.194 55.111 54.000 -0.140 0.000 0.834 83 D CB -0.445 40.299 40.800 -0.092 0.000 0.955 83 D HN 0.441 nan 8.370 nan 0.000 0.465 84 A N 0.602 123.283 122.820 -0.232 0.000 1.898 84 A HA -0.093 4.228 4.320 0.001 0.000 0.216 84 A C 2.535 179.944 177.584 -0.293 0.000 1.181 84 A CA 0.873 52.759 52.037 -0.251 0.000 0.620 84 A CB -0.672 18.157 19.000 -0.284 0.000 0.819 84 A HN 0.122 nan 8.150 nan 0.000 0.442 85 V N -0.073 119.594 119.914 -0.411 0.000 2.295 85 V HA -0.249 3.872 4.120 0.001 0.000 0.246 85 V C 2.917 178.868 176.094 -0.238 0.000 1.049 85 V CA 1.969 64.024 62.300 -0.409 0.000 1.024 85 V CB -1.024 30.377 31.823 -0.704 0.000 0.648 85 V HN 0.590 nan 8.190 nan 0.000 0.447 86 A N -1.343 121.353 122.820 -0.207 0.000 2.239 86 A HA -0.043 4.278 4.320 0.001 0.000 0.209 86 A C 2.045 179.567 177.584 -0.102 0.000 1.171 86 A CA 1.445 53.409 52.037 -0.123 0.000 0.768 86 A CB -0.235 18.702 19.000 -0.105 0.000 0.790 86 A HN 0.475 nan 8.150 nan 0.000 0.478 87 S N -0.904 114.721 115.700 -0.124 0.000 2.663 87 S HA 0.232 4.703 4.470 0.001 0.000 0.243 87 S C 1.223 175.761 174.600 -0.103 0.000 1.009 87 S CA -0.341 57.798 58.200 -0.102 0.000 0.988 87 S CB -0.125 63.013 63.200 -0.104 0.000 0.896 87 S HN 0.571 nan 8.310 nan 0.000 0.502 88 M N 0.999 120.533 119.600 -0.110 0.000 2.358 88 M HA -0.050 4.431 4.480 0.001 0.000 0.264 88 M C 0.447 176.702 176.300 -0.074 0.000 1.064 88 M CA 1.226 56.465 55.300 -0.102 0.000 1.093 88 M CB -0.135 32.403 32.600 -0.103 0.000 1.401 88 M HN 0.094 nan 8.290 nan 0.000 0.440 89 D N -0.107 120.257 120.400 -0.060 0.000 2.463 89 D HA 0.069 4.710 4.640 0.001 0.000 0.224 89 D C -0.279 175.995 176.300 -0.043 0.000 1.174 89 D CA 0.399 54.372 54.000 -0.046 0.000 0.829 89 D CB 0.351 41.131 40.800 -0.034 0.000 0.993 89 D HN 0.180 nan 8.370 nan 0.000 0.497 90 D N -0.094 120.275 120.400 -0.052 0.000 2.978 90 D HA 0.028 4.668 4.640 0.001 0.000 0.268 90 D C 0.949 177.215 176.300 -0.056 0.000 1.252 90 D CA -0.157 53.815 54.000 -0.047 0.000 0.771 90 D CB 0.231 41.005 40.800 -0.043 0.000 1.361 90 D HN -0.274 nan 8.370 nan 0.000 0.558 91 T N -0.185 114.334 114.554 -0.058 0.000 2.849 91 T HA -0.187 4.164 4.350 0.001 0.000 0.270 91 T C 1.557 176.221 174.700 -0.059 0.000 1.066 91 T CA 1.431 63.492 62.100 -0.065 0.000 1.130 91 T CB 0.157 68.988 68.868 -0.062 0.000 0.864 91 T HN 0.497 nan 8.240 nan 0.000 0.481 92 E N 1.274 121.445 120.200 -0.049 0.000 2.031 92 E HA -0.212 4.138 4.350 0.001 0.000 0.193 92 E C 2.295 178.868 176.600 -0.046 0.000 0.994 92 E CA 1.244 57.618 56.400 -0.043 0.000 0.800 92 E CB -0.107 29.572 29.700 -0.035 0.000 0.752 92 E HN 0.415 nan 8.360 nan 0.000 0.447 93 K N 0.215 120.587 120.400 -0.046 0.000 2.097 93 K HA -0.160 4.161 4.320 0.001 0.000 0.206 93 K C 2.318 178.883 176.600 -0.059 0.000 1.049 93 K CA 1.389 57.648 56.287 -0.047 0.000 0.933 93 K CB -0.159 32.315 32.500 -0.044 0.000 0.717 93 K HN 0.240 nan 8.250 nan 0.000 0.442 94 M N 0.360 119.917 119.600 -0.072 0.000 2.117 94 M HA -0.168 4.313 4.480 0.001 0.000 0.262 94 M C 1.721 177.969 176.300 -0.087 0.000 1.065 94 M CA 1.723 56.969 55.300 -0.090 0.000 1.114 94 M CB 0.033 32.569 32.600 -0.107 0.000 1.361 94 M HN 0.075 nan 8.290 nan 0.000 0.408 95 S N 0.471 116.125 115.700 -0.076 0.000 2.406 95 S HA -0.056 4.415 4.470 0.001 0.000 0.228 95 S C 1.754 176.318 174.600 -0.060 0.000 1.020 95 S CA 1.222 59.379 58.200 -0.071 0.000 0.965 95 S CB -0.206 62.957 63.200 -0.062 0.000 0.798 95 S HN 0.518 nan 8.310 nan 0.000 0.488 96 M N 1.104 120.673 119.600 -0.051 0.000 2.086 96 M HA -0.115 4.366 4.480 0.001 0.000 0.261 96 M C 2.093 178.368 176.300 -0.042 0.000 1.067 96 M CA 1.480 56.755 55.300 -0.042 0.000 1.116 96 M CB -0.411 32.168 32.600 -0.035 0.000 1.348 96 M HN 0.151 nan 8.290 nan 0.000 0.407 97 K N 0.297 120.670 120.400 -0.046 0.000 2.103 97 K HA -0.011 4.309 4.320 0.001 0.000 0.204 97 K C 1.850 178.421 176.600 -0.048 0.000 1.052 97 K CA 0.952 57.214 56.287 -0.041 0.000 0.945 97 K CB -0.073 32.401 32.500 -0.044 0.000 0.722 97 K HN 0.298 nan 8.250 nan 0.000 0.443 98 L N 0.306 121.486 121.223 -0.072 0.000 2.179 98 L HA -0.076 4.264 4.340 0.001 0.000 0.208 98 L C 2.313 179.134 176.870 -0.082 0.000 1.096 98 L CA 0.927 55.709 54.840 -0.096 0.000 0.779 98 L CB -0.178 41.802 42.059 -0.133 0.000 0.922 98 L HN 0.097 nan 8.230 nan 0.000 0.443 99 R N -0.269 120.192 120.500 -0.064 0.000 2.092 99 R HA -0.166 4.175 4.340 0.001 0.000 0.231 99 R C 2.001 178.279 176.300 -0.036 0.000 1.119 99 R CA 1.415 57.485 56.100 -0.050 0.000 0.970 99 R CB -0.341 29.932 30.300 -0.045 0.000 0.864 99 R HN 0.380 nan 8.270 nan 0.000 0.440 100 D N 0.558 120.939 120.400 -0.031 0.000 2.117 100 D HA -0.153 4.487 4.640 0.001 0.000 0.198 100 D C 1.755 178.054 176.300 -0.001 0.000 0.982 100 D CA 0.862 54.847 54.000 -0.024 0.000 0.828 100 D CB 0.266 41.054 40.800 -0.020 0.000 0.967 100 D HN 0.046 nan 8.370 nan 0.000 0.464 101 L N 0.894 122.135 121.223 0.030 0.000 2.141 101 L HA -0.094 4.246 4.340 0.001 0.000 0.209 101 L C 2.584 179.597 176.870 0.238 0.000 1.094 101 L CA 1.217 56.140 54.840 0.139 0.000 0.763 101 L CB -1.196 40.918 42.059 0.092 0.000 0.908 101 L HN -0.046 nan 8.230 nan 0.000 0.437 102 S N -0.813 114.929 115.700 0.071 0.000 2.368 102 S HA -0.137 4.333 4.470 0.001 0.000 0.225 102 S C 2.085 176.720 174.600 0.059 0.000 1.030 102 S CA 1.274 59.529 58.200 0.092 0.000 0.999 102 S CB -0.579 62.633 63.200 0.021 0.000 0.844 102 S HN 0.580 nan 8.310 nan 0.000 0.459 103 G N 1.210 109.989 108.800 -0.034 0.000 2.440 103 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 103 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 103 G C 1.530 176.299 174.900 -0.219 0.000 1.154 103 G CA 0.869 45.894 45.100 -0.125 0.000 0.767 103 G HN 0.559 nan 8.290 nan 0.000 0.552 104 K N -0.480 119.765 120.400 -0.258 0.000 2.057 104 K HA -0.082 4.238 4.320 0.001 0.000 0.207 104 K C 2.271 178.297 176.600 -0.956 0.000 1.049 104 K CA 1.312 57.185 56.287 -0.689 0.000 0.931 104 K CB -0.282 31.798 32.500 -0.701 0.000 0.714 104 K HN 0.390 nan 8.250 nan 0.000 0.440 105 H N 0.147 119.070 119.070 -0.246 0.000 2.321 105 H HA -0.079 4.477 4.556 0.001 0.000 0.300 105 H C 1.998 177.326 175.328 -0.000 0.000 1.087 105 H CA 1.846 57.987 56.048 0.155 0.000 1.319 105 H CB -0.082 30.007 29.762 0.544 0.000 1.379 105 H HN 0.284 nan 8.280 nan 0.000 0.501 106 A N 0.688 123.402 122.820 -0.178 0.000 1.855 106 A HA -0.081 4.239 4.320 0.001 0.000 0.213 106 A C 1.996 179.401 177.584 -0.299 0.000 1.195 106 A CA 1.343 53.071 52.037 -0.516 0.000 0.610 106 A CB -0.095 18.294 19.000 -1.019 0.000 0.837 106 A HN 0.294 nan 8.150 nan 0.000 0.444 107 K N -0.249 119.979 120.400 -0.286 0.000 2.228 107 K HA 0.068 4.388 4.320 0.001 0.000 0.202 107 K C 1.745 178.221 176.600 -0.206 0.000 1.051 107 K CA 1.421 57.578 56.287 -0.218 0.000 0.960 107 K CB 0.091 32.470 32.500 -0.202 0.000 0.743 107 K HN 0.429 nan 8.250 nan 0.000 0.458 108 S N -0.390 115.118 115.700 -0.320 0.000 2.891 108 S HA 0.126 4.597 4.470 0.001 0.000 0.247 108 S C 1.250 175.780 174.600 -0.117 0.000 1.063 108 S CA -0.197 57.831 58.200 -0.285 0.000 0.857 108 S CB -0.009 62.916 63.200 -0.458 0.000 0.800 108 S HN 0.069 nan 8.310 nan 0.000 0.540 109 F N 2.226 122.109 119.950 -0.112 0.000 2.661 109 F HA 0.256 4.784 4.527 0.001 0.000 0.298 109 F C 1.028 176.820 175.800 -0.014 0.000 1.137 109 F CA -0.062 57.873 58.000 -0.108 0.000 1.454 109 F CB -1.365 37.489 39.000 -0.243 0.000 1.103 109 F HN 0.176 nan 8.300 nan 0.000 0.577 110 Q N 0.267 120.139 119.800 0.121 0.000 2.435 110 Q HA -0.178 4.163 4.340 0.001 0.000 0.312 110 Q C -0.117 175.979 176.000 0.160 0.000 1.333 110 Q CA 0.478 56.357 55.803 0.127 0.000 0.883 110 Q CB -1.739 27.080 28.738 0.136 0.000 1.170 110 Q HN 0.352 nan 8.270 nan 0.000 0.443 111 V N -1.391 118.593 119.914 0.117 0.000 2.509 111 V HA 0.310 4.431 4.120 0.001 0.000 0.284 111 V C 0.341 176.215 176.094 -0.366 0.000 1.047 111 V CA -0.697 61.433 62.300 -0.284 0.000 0.952 111 V CB 1.887 33.577 31.823 -0.222 0.000 0.988 111 V HN 0.241 nan 8.190 nan 0.000 0.469 112 D N 7.788 127.676 120.400 -0.854 0.000 2.426 112 D HA 0.095 4.736 4.640 0.001 0.000 0.261 112 D C -1.193 174.766 176.300 -0.569 0.000 1.245 112 D CA -1.325 52.401 54.000 -0.457 0.000 0.917 112 D CB 1.675 42.325 40.800 -0.250 0.000 1.123 112 D HN 0.614 nan 8.370 nan 0.000 0.508 113 P HA -0.189 nan 4.420 nan 0.000 0.228 113 P C 1.152 178.065 177.300 -0.645 0.000 1.151 113 P CA 0.888 63.410 63.100 -0.963 0.000 0.770 113 P CB 0.061 31.079 31.700 -1.137 0.000 0.786 114 Q N -0.950 118.523 119.800 -0.545 0.000 2.297 114 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 114 Q C 1.197 176.900 176.000 -0.495 0.000 0.962 114 Q CA 1.111 56.621 55.803 -0.488 0.000 0.879 114 Q CB -0.904 27.502 28.738 -0.554 0.000 0.947 114 Q HN 0.211 nan 8.270 nan 0.000 0.462 115 Y N -0.560 119.598 120.300 -0.238 0.000 2.546 115 Y HA 0.057 4.608 4.550 0.001 0.000 0.287 115 Y C 1.304 177.137 175.900 -0.111 0.000 1.158 115 Y CA -0.089 57.968 58.100 -0.071 0.000 1.307 115 Y CB -0.054 38.453 38.460 0.079 0.000 1.036 115 Y HN 0.043 nan 8.280 nan 0.000 0.532 116 F N 1.232 121.162 119.950 -0.033 0.000 2.095 116 F HA -0.255 4.272 4.527 0.001 0.000 0.298 116 F C 2.368 178.112 175.800 -0.094 0.000 1.104 116 F CA 1.601 59.535 58.000 -0.109 0.000 1.232 116 F CB -0.854 38.047 39.000 -0.166 0.000 0.987 116 F HN 0.105 nan 8.300 nan 0.000 0.475 117 K N 0.174 120.646 120.400 0.119 0.000 2.211 117 K HA -0.076 4.245 4.320 0.001 0.000 0.203 117 K C 1.817 178.463 176.600 0.077 0.000 1.050 117 K CA 1.670 57.994 56.287 0.062 0.000 0.945 117 K CB -0.877 31.640 32.500 0.028 0.000 0.732 117 K HN 0.202 nan 8.250 nan 0.000 0.451 118 V N 1.842 121.829 119.914 0.122 0.000 2.270 118 V HA -0.222 3.899 4.120 0.001 0.000 0.245 118 V C 2.377 178.557 176.094 0.143 0.000 1.043 118 V CA 1.459 63.895 62.300 0.227 0.000 1.014 118 V CB -0.572 31.549 31.823 0.498 0.000 0.645 118 V HN 0.290 nan 8.190 nan 0.000 0.447 119 L N 1.140 122.254 121.223 -0.182 0.000 2.046 119 L HA -0.044 4.296 4.340 0.001 0.000 0.208 119 L C 2.443 179.262 176.870 -0.085 0.000 1.077 119 L CA 2.304 56.862 54.840 -0.470 0.000 0.747 119 L CB -1.008 40.558 42.059 -0.822 0.000 0.896 119 L HN 0.210 nan 8.230 nan 0.000 0.432 120 A N -0.275 122.534 122.820 -0.018 0.000 1.940 120 A HA -0.158 4.162 4.320 0.001 0.000 0.219 120 A C 2.473 180.122 177.584 0.108 0.000 1.176 120 A CA 1.927 53.991 52.037 0.045 0.000 0.631 120 A CB -1.211 17.799 19.000 0.017 0.000 0.814 120 A HN 0.609 nan 8.150 nan 0.000 0.446 121 A N -0.662 122.220 122.820 0.103 0.000 1.933 121 A HA 0.001 4.322 4.320 0.001 0.000 0.218 121 A C 2.202 179.870 177.584 0.140 0.000 1.175 121 A CA 1.810 53.922 52.037 0.125 0.000 0.628 121 A CB -0.805 18.266 19.000 0.119 0.000 0.814 121 A HN 0.416 nan 8.150 nan 0.000 0.444 122 V N 0.088 120.090 119.914 0.147 0.000 2.453 122 V HA -0.220 3.900 4.120 0.001 0.000 0.247 122 V C 2.378 178.558 176.094 0.144 0.000 1.048 122 V CA 1.745 64.136 62.300 0.151 0.000 1.049 122 V CB -0.642 31.298 31.823 0.194 0.000 0.672 122 V HN 0.563 nan 8.190 nan 0.000 0.457 123 I N 0.556 121.228 120.570 0.170 0.000 2.179 123 I HA -0.247 3.923 4.170 0.001 0.000 0.242 123 I C 2.714 178.963 176.117 0.220 0.000 1.088 123 I CA 1.523 62.960 61.300 0.229 0.000 1.357 123 I CB -0.601 37.582 38.000 0.305 0.000 1.051 123 I HN 0.298 nan 8.210 nan 0.000 0.409 124 A N 0.532 123.526 122.820 0.289 0.000 1.865 124 A HA -0.330 3.990 4.320 0.001 0.000 0.217 124 A C 2.002 179.596 177.584 0.017 0.000 1.191 124 A CA 2.463 54.640 52.037 0.234 0.000 0.623 124 A CB -0.890 18.329 19.000 0.364 0.000 0.826 124 A HN 0.471 nan 8.150 nan 0.000 0.444 125 D N -1.521 118.918 120.400 0.066 0.000 2.218 125 D HA -0.092 4.549 4.640 0.001 0.000 0.204 125 D C 1.809 178.109 176.300 0.001 0.000 0.976 125 D CA 1.780 55.800 54.000 0.034 0.000 0.853 125 D CB -0.006 40.829 40.800 0.058 0.000 0.939 125 D HN 0.388 nan 8.370 nan 0.000 0.481 126 T N -1.287 113.269 114.554 0.004 0.000 2.894 126 T HA -0.021 4.330 4.350 0.001 0.000 0.258 126 T C 1.967 176.626 174.700 -0.068 0.000 1.043 126 T CA 0.713 62.807 62.100 -0.010 0.000 1.141 126 T CB -0.044 68.841 68.868 0.027 0.000 0.873 126 T HN -0.032 nan 8.240 nan 0.000 0.449 127 V N 0.824 120.648 119.914 -0.150 0.000 2.302 127 V HA 0.294 4.414 4.120 0.001 0.000 0.243 127 V C 1.137 177.068 176.094 -0.273 0.000 1.036 127 V CA 1.272 63.417 62.300 -0.257 0.000 1.020 127 V CB -0.339 31.162 31.823 -0.536 0.000 0.657 127 V HN 0.502 nan 8.190 nan 0.000 0.453 128 A N -0.372 122.251 122.820 -0.329 0.000 2.969 128 A HA 0.723 5.044 4.320 0.001 0.000 0.303 128 A C -0.157 177.374 177.584 -0.088 0.000 1.198 128 A CA 0.087 52.018 52.037 -0.177 0.000 0.819 128 A CB 0.108 19.005 19.000 -0.172 0.000 1.385 128 A HN 0.530 nan 8.150 nan 0.000 0.479 129 A N 0.485 123.278 122.820 -0.045 0.000 2.548 129 A HA 0.499 4.820 4.320 0.001 0.000 0.247 129 A C 1.741 179.335 177.584 0.018 0.000 1.067 129 A CA 1.266 53.303 52.037 -0.000 0.000 0.757 129 A CB -0.303 18.700 19.000 0.005 0.000 0.996 129 A HN 2.677 nan 8.150 nan 0.000 0.504 130 G N 2.115 110.939 108.800 0.039 0.000 2.383 130 G HA2 -0.292 3.669 3.960 0.001 0.000 0.229 130 G HA3 -0.292 3.669 3.960 0.001 0.000 0.229 130 G C 0.271 175.204 174.900 0.055 0.000 1.089 130 G CA 0.632 45.757 45.100 0.042 0.000 0.640 130 G HN 1.170 nan 8.290 nan 0.000 0.510 131 D N 1.451 121.888 120.400 0.063 0.000 2.520 131 D HA 0.506 5.147 4.640 0.001 0.000 0.243 131 D C 1.566 177.932 176.300 0.111 0.000 1.160 131 D CA 1.196 55.247 54.000 0.086 0.000 0.877 131 D CB 0.727 41.588 40.800 0.102 0.000 1.150 131 D HN 0.679 nan 8.370 nan 0.000 0.494 132 A N 3.524 126.391 122.820 0.078 0.000 1.968 132 A HA 0.033 4.354 4.320 0.001 0.000 0.217 132 A C 2.128 179.748 177.584 0.060 0.000 1.169 132 A CA 1.358 53.432 52.037 0.062 0.000 0.638 132 A CB -0.702 18.320 19.000 0.037 0.000 0.812 132 A HN 0.681 nan 8.150 nan 0.000 0.446 133 G N -1.375 107.469 108.800 0.073 0.000 2.422 133 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 133 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 133 G C 1.433 176.367 174.900 0.056 0.000 1.146 133 G CA 1.131 46.263 45.100 0.053 0.000 0.769 133 G HN 0.448 nan 8.290 nan 0.000 0.547 134 F N 1.415 121.362 119.950 -0.005 0.000 2.163 134 F HA 0.090 4.618 4.527 0.001 0.000 0.297 134 F C 2.751 178.541 175.800 -0.018 0.000 1.094 134 F CA 1.481 59.474 58.000 -0.010 0.000 1.290 134 F CB 0.043 39.056 39.000 0.021 0.000 1.017 134 F HN 0.198 nan 8.300 nan 0.000 0.483 135 E N 0.114 120.394 120.200 0.133 0.000 2.110 135 E HA -0.287 4.063 4.350 0.001 0.000 0.193 135 E C 2.141 178.707 176.600 -0.056 0.000 0.988 135 E CA 1.293 57.724 56.400 0.052 0.000 0.804 135 E CB -0.323 29.419 29.700 0.070 0.000 0.745 135 E HN 0.408 nan 8.360 nan 0.000 0.458 136 K N 1.314 121.677 120.400 -0.062 0.000 2.057 136 K HA -0.140 4.181 4.320 0.001 0.000 0.207 136 K C 2.262 178.767 176.600 -0.158 0.000 1.049 136 K CA 0.782 57.016 56.287 -0.088 0.000 0.931 136 K CB -0.089 32.372 32.500 -0.064 0.000 0.714 136 K HN 0.123 nan 8.250 nan 0.000 0.440 137 L N 0.603 121.675 121.223 -0.252 0.000 2.046 137 L HA -0.186 4.155 4.340 0.001 0.000 0.208 137 L C 2.330 178.990 176.870 -0.351 0.000 1.077 137 L CA 1.162 55.793 54.840 -0.348 0.000 0.747 137 L CB -0.202 41.526 42.059 -0.551 0.000 0.896 137 L HN 0.364 nan 8.230 nan 0.000 0.432 138 M N -0.929 118.449 119.600 -0.370 0.000 2.159 138 M HA -0.174 4.307 4.480 0.001 0.000 0.263 138 M C 2.415 178.615 176.300 -0.166 0.000 1.063 138 M CA 1.367 56.515 55.300 -0.253 0.000 1.110 138 M CB -1.344 31.169 32.600 -0.144 0.000 1.374 138 M HN 0.182 nan 8.290 nan 0.000 0.411 139 S N 0.559 116.177 115.700 -0.136 0.000 2.356 139 S HA -0.084 4.387 4.470 0.001 0.000 0.223 139 S C 1.967 176.495 174.600 -0.121 0.000 1.032 139 S CA 1.271 59.410 58.200 -0.102 0.000 1.005 139 S CB -0.212 62.942 63.200 -0.077 0.000 0.867 139 S HN 0.440 nan 8.310 nan 0.000 0.449 140 M N 0.721 120.237 119.600 -0.141 0.000 2.106 140 M HA -0.123 4.358 4.480 0.001 0.000 0.259 140 M C 1.953 178.156 176.300 -0.162 0.000 1.068 140 M CA 1.564 56.779 55.300 -0.141 0.000 1.100 140 M CB -0.639 31.870 32.600 -0.152 0.000 1.351 140 M HN 0.283 nan 8.290 nan 0.000 0.404 141 I N -0.797 119.656 120.570 -0.196 0.000 2.202 141 I HA -0.303 3.867 4.170 0.001 0.000 0.242 141 I C 2.431 178.400 176.117 -0.246 0.000 1.091 141 I CA 1.034 62.201 61.300 -0.222 0.000 1.368 141 I CB -0.497 37.358 38.000 -0.242 0.000 1.058 141 I HN 0.393 nan 8.210 nan 0.000 0.410 142 C N 0.776 119.950 119.300 -0.209 0.000 2.422 142 C HA -0.099 4.362 4.460 0.001 0.000 0.279 142 C C 2.751 177.632 174.990 -0.182 0.000 1.305 142 C CA 0.483 59.376 59.018 -0.207 0.000 1.757 142 C CB -0.824 26.863 27.740 -0.089 0.000 1.962 142 C HN 0.431 nan 8.230 nan 0.000 0.499 143 I N 0.421 120.909 120.570 -0.137 0.000 2.252 143 I HA -0.195 3.976 4.170 0.001 0.000 0.245 143 I C 2.312 178.361 176.117 -0.114 0.000 1.102 143 I CA 1.538 62.777 61.300 -0.103 0.000 1.385 143 I CB -0.309 37.641 38.000 -0.084 0.000 1.064 143 I HN 0.328 nan 8.210 nan 0.000 0.414 144 L N -0.010 121.125 121.223 -0.147 0.000 2.156 144 L HA -0.153 4.187 4.340 0.001 0.000 0.208 144 L C 2.370 179.132 176.870 -0.179 0.000 1.095 144 L CA 0.919 55.675 54.840 -0.140 0.000 0.770 144 L CB -0.310 41.663 42.059 -0.143 0.000 0.914 144 L HN 0.251 nan 8.230 nan 0.000 0.439 145 L N -0.565 120.462 121.223 -0.326 0.000 2.275 145 L HA -0.133 4.207 4.340 0.001 0.000 0.215 145 L C 2.094 178.801 176.870 -0.270 0.000 1.119 145 L CA 0.951 55.468 54.840 -0.539 0.000 0.790 145 L CB -0.298 40.995 42.059 -1.278 0.000 0.919 145 L HN 0.234 nan 8.230 nan 0.000 0.443 146 R N -0.826 119.611 120.500 -0.105 0.000 2.393 146 R HA 0.040 4.381 4.340 0.001 0.000 0.244 146 R C 2.207 178.621 176.300 0.191 0.000 0.920 146 R CA 0.529 56.703 56.100 0.124 0.000 1.076 146 R CB 0.238 30.536 30.300 -0.004 0.000 1.119 146 R HN 0.328 nan 8.270 nan 0.000 0.524 147 S N 0.146 115.897 115.700 0.085 0.000 2.447 147 S HA -0.087 4.383 4.470 0.001 0.000 0.233 147 S C 1.874 176.516 174.600 0.070 0.000 1.006 147 S CA 0.994 59.225 58.200 0.052 0.000 0.957 147 S CB 0.162 63.359 63.200 -0.005 0.000 0.773 147 S HN 0.301 nan 8.310 nan 0.000 0.507 148 A N -0.577 122.301 122.820 0.096 0.000 2.275 148 A HA 0.452 4.773 4.320 0.001 0.000 0.212 148 A C 0.329 177.880 177.584 -0.054 0.000 1.201 148 A CA -0.396 51.634 52.037 -0.011 0.000 0.843 148 A CB -0.292 18.653 19.000 -0.092 0.000 0.873 148 A HN 0.495 nan 8.150 nan 0.000 0.492 149 Y N 0.000 120.313 120.300 0.022 0.000 2.660 149 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 149 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 149 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758