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 3i9x_1_A DATA FIRST_RESID 21 DATA SEQUENCE RTPDGYTSDM ILTTVKELNG KPTLHILLIK RSLTNAEGKP NMEGGKWAVP DATA SEQUENCE GGFVDENESA EQAAERELEE ETSLTDIPLI PFGVFDKPGR DPRGWIISRA DATA SEQUENCE FYAIVPPEAL EKRAAGDDAA EIGLFPMTEA LELPLAFDHL DMLKKAFSAI DATA SEQUENCE TEEFLLT 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.469 176.300 0.282 0.000 0.893 21 R CA 0.000 56.202 56.100 0.170 0.000 0.921 21 R CB 0.000 30.388 30.300 0.147 0.000 0.687 22 T N 1.024 115.715 114.554 0.229 0.000 2.910 22 T HA 0.802 5.151 4.350 -0.001 0.000 0.287 22 T C -2.559 172.109 174.700 -0.054 0.000 1.050 22 T CA -2.311 59.838 62.100 0.081 0.000 1.011 22 T CB 1.926 70.778 68.868 -0.027 0.000 1.195 22 T HN 0.291 nan 8.240 nan 0.000 0.540 23 P HA 0.372 nan 4.420 nan 0.000 0.274 23 P C -0.036 177.133 177.300 -0.218 0.000 1.231 23 P CA -0.402 62.250 63.100 -0.746 0.000 0.790 23 P CB 0.470 31.498 31.700 -1.120 0.000 0.951 24 D N -0.005 120.363 120.400 -0.054 0.000 2.348 24 D HA 0.177 4.816 4.640 -0.001 0.000 0.211 24 D C 0.881 177.196 176.300 0.024 0.000 0.998 24 D CA 0.877 54.893 54.000 0.026 0.000 0.873 24 D CB 0.310 41.177 40.800 0.112 0.000 0.925 24 D HN 0.550 nan 8.370 nan 0.000 0.524 25 G N -0.256 108.564 108.800 0.033 0.000 2.411 25 G HA2 0.298 4.257 3.960 -0.001 0.000 0.295 25 G HA3 0.298 4.257 3.960 -0.001 0.000 0.295 25 G C -2.366 172.669 174.900 0.224 0.000 1.542 25 G CA -0.771 44.442 45.100 0.189 0.000 0.814 25 G HN -0.067 nan 8.290 nan 0.000 0.557 26 Y N 1.479 121.853 120.300 0.123 0.000 2.361 26 Y HA 0.754 5.304 4.550 -0.001 0.000 0.337 26 Y C 0.223 176.153 175.900 0.050 0.000 0.965 26 Y CA -0.782 57.343 58.100 0.041 0.000 1.091 26 Y CB 2.023 40.489 38.460 0.010 0.000 1.182 26 Y HN 0.913 nan 8.280 nan 0.000 0.450 27 T N 1.131 115.552 114.554 -0.222 0.000 2.924 27 T HA 0.593 4.942 4.350 -0.001 0.000 0.291 27 T C -0.806 173.641 174.700 -0.423 0.000 1.045 27 T CA -0.999 60.865 62.100 -0.394 0.000 1.015 27 T CB 1.654 70.237 68.868 -0.476 0.000 1.103 27 T HN 0.512 nan 8.240 nan 0.000 0.496 28 S N 1.288 116.812 115.700 -0.292 0.000 2.520 28 S HA 0.422 4.892 4.470 -0.001 0.000 0.324 28 S C -1.284 173.287 174.600 -0.048 0.000 1.069 28 S CA -0.729 57.407 58.200 -0.107 0.000 1.121 28 S CB -0.165 62.992 63.200 -0.073 0.000 0.971 28 S HN 0.681 nan 8.310 nan 0.000 0.463 29 D N 4.018 124.415 120.400 -0.004 0.000 2.248 29 D HA 0.394 5.033 4.640 -0.001 0.000 0.246 29 D C -0.436 175.922 176.300 0.096 0.000 1.027 29 D CA -0.270 53.715 54.000 -0.026 0.000 0.853 29 D CB 1.648 42.354 40.800 -0.157 0.000 1.243 29 D HN 0.486 nan 8.370 nan 0.000 0.462 30 M N 2.311 121.963 119.600 0.088 0.000 2.134 30 M HA 0.353 4.832 4.480 -0.001 0.000 0.310 30 M C -0.430 175.965 176.300 0.158 0.000 0.966 30 M CA -0.812 54.589 55.300 0.168 0.000 0.922 30 M CB 2.215 34.878 32.600 0.105 0.000 1.537 30 M HN 0.064 nan 8.290 nan 0.000 0.424 31 I N 4.753 125.474 120.570 0.251 0.000 2.347 31 I HA 0.144 4.314 4.170 -0.001 0.000 0.294 31 I C -0.519 175.706 176.117 0.179 0.000 1.090 31 I CA -0.352 61.056 61.300 0.179 0.000 1.314 31 I CB 0.383 38.476 38.000 0.155 0.000 1.423 31 I HN 0.530 nan 8.210 nan 0.000 0.503 32 L N 8.565 129.867 121.223 0.130 0.000 2.264 32 L HA 0.382 4.721 4.340 -0.001 0.000 0.287 32 L C 0.481 177.416 176.870 0.109 0.000 1.039 32 L CA -0.021 54.892 54.840 0.123 0.000 0.829 32 L CB 0.914 43.033 42.059 0.100 0.000 1.211 32 L HN 0.696 nan 8.230 nan 0.000 0.427 33 T N 0.439 115.066 114.554 0.122 0.000 2.932 33 T HA 0.829 5.178 4.350 -0.001 0.000 0.289 33 T C -0.122 174.648 174.700 0.117 0.000 1.039 33 T CA -0.570 61.598 62.100 0.114 0.000 1.024 33 T CB 2.089 71.022 68.868 0.108 0.000 1.090 33 T HN 0.502 nan 8.240 nan 0.000 0.496 34 T N -0.148 114.475 114.554 0.114 0.000 2.787 34 T HA 0.615 4.964 4.350 -0.001 0.000 0.297 34 T C -1.722 173.037 174.700 0.098 0.000 1.221 34 T CA -0.553 61.602 62.100 0.092 0.000 1.006 34 T CB 1.728 70.616 68.868 0.034 0.000 1.328 34 T HN 0.695 nan 8.240 nan 0.000 0.509 35 V N 3.414 123.367 119.914 0.064 0.000 2.448 35 V HA 0.748 4.867 4.120 -0.001 0.000 0.295 35 V C -0.399 175.673 176.094 -0.037 0.000 1.025 35 V CA -0.510 61.814 62.300 0.040 0.000 0.859 35 V CB 1.402 33.254 31.823 0.047 0.000 0.988 35 V HN 0.987 nan 8.190 nan 0.000 0.431 36 K N 2.927 123.272 120.400 -0.090 0.000 2.548 36 K HA 0.599 4.918 4.320 -0.001 0.000 0.282 36 K C -1.262 175.284 176.600 -0.090 0.000 1.006 36 K CA -1.042 55.152 56.287 -0.155 0.000 0.892 36 K CB 2.106 34.424 32.500 -0.305 0.000 1.499 36 K HN 0.371 nan 8.250 nan 0.000 0.433 37 E N 1.239 121.396 120.200 -0.072 0.000 2.259 37 E HA 0.185 4.534 4.350 -0.001 0.000 0.281 37 E C -1.016 175.590 176.600 0.010 0.000 1.037 37 E CA -0.577 55.812 56.400 -0.018 0.000 0.854 37 E CB 1.179 30.866 29.700 -0.022 0.000 1.051 37 E HN 0.389 nan 8.360 nan 0.000 0.409 38 L N 4.346 125.601 121.223 0.055 0.000 2.349 38 L HA 0.283 4.622 4.340 -0.001 0.000 0.278 38 L C -0.532 176.353 176.870 0.026 0.000 0.996 38 L CA -0.357 54.520 54.840 0.062 0.000 0.825 38 L CB 0.770 42.895 42.059 0.111 0.000 1.243 38 L HN 0.397 nan 8.230 nan 0.000 0.412 39 N N 4.136 122.844 118.700 0.013 0.000 2.725 39 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 39 N C 0.958 176.469 175.510 0.001 0.000 1.031 39 N CA 1.175 54.227 53.050 0.004 0.000 0.720 39 N CB -1.295 37.193 38.487 0.002 0.000 0.930 39 N HN 1.242 nan 8.380 nan 0.000 0.543 40 G N -0.839 107.961 108.800 -0.000 0.000 2.212 40 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.267 40 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.267 40 G C 0.050 174.948 174.900 -0.003 0.000 1.002 40 G CA 1.221 46.319 45.100 -0.003 0.000 0.729 40 G HN 0.681 nan 8.290 nan 0.000 0.517 41 K N 0.645 121.046 120.400 0.001 0.000 2.345 41 K HA 0.505 4.825 4.320 -0.001 0.000 0.255 41 K C -2.557 174.044 176.600 0.002 0.000 0.934 41 K CA -2.524 53.761 56.287 -0.002 0.000 0.801 41 K CB 2.362 34.859 32.500 -0.004 0.000 1.137 41 K HN -0.098 nan 8.250 nan 0.000 0.424 42 P HA 0.040 nan 4.420 nan 0.000 0.265 42 P C -1.126 176.165 177.300 -0.016 0.000 1.222 42 P CA -0.024 63.066 63.100 -0.017 0.000 0.767 42 P CB 0.666 32.344 31.700 -0.036 0.000 0.801 43 T N 4.056 118.638 114.554 0.046 0.000 2.861 43 T HA 0.307 4.656 4.350 -0.001 0.000 0.287 43 T C -0.186 174.620 174.700 0.177 0.000 1.003 43 T CA -0.624 61.521 62.100 0.076 0.000 0.977 43 T CB 1.202 70.126 68.868 0.093 0.000 0.996 43 T HN 0.151 nan 8.240 nan 0.000 0.448 44 L N 4.232 125.494 121.223 0.065 0.000 2.477 44 L HA 0.300 4.639 4.340 -0.001 0.000 0.272 44 L C -0.596 176.318 176.870 0.075 0.000 1.157 44 L CA 0.578 55.470 54.840 0.086 0.000 0.889 44 L CB -0.316 41.789 42.059 0.076 0.000 1.158 44 L HN 0.632 nan 8.230 nan 0.000 0.473 45 H N 4.396 123.449 119.070 -0.028 0.000 2.621 45 H HA 0.634 5.188 4.556 -0.002 0.000 0.360 45 H C -0.722 174.597 175.328 -0.014 0.000 1.163 45 H CA -0.555 55.473 56.048 -0.032 0.000 1.194 45 H CB 1.892 31.634 29.762 -0.033 0.000 1.649 45 H HN 0.644 nan 8.280 nan 0.000 0.532 46 I N 2.143 122.768 120.570 0.093 0.000 2.545 46 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 46 I C -1.280 174.913 176.117 0.126 0.000 1.040 46 I CA -1.172 60.177 61.300 0.081 0.000 1.068 46 I CB 1.354 39.362 38.000 0.013 0.000 1.251 46 I HN 0.361 nan 8.210 nan 0.000 0.424 47 L N 8.028 129.321 121.223 0.117 0.000 2.319 47 L HA 0.511 4.851 4.340 -0.001 0.000 0.280 47 L C -1.224 175.761 176.870 0.191 0.000 1.099 47 L CA 0.334 55.255 54.840 0.134 0.000 0.828 47 L CB 0.626 42.748 42.059 0.106 0.000 1.150 47 L HN 0.507 nan 8.230 nan 0.000 0.442 48 L N 5.661 127.057 121.223 0.288 0.000 2.350 48 L HA 0.594 4.933 4.340 -0.001 0.000 0.260 48 L C -0.947 176.274 176.870 0.586 0.000 1.015 48 L CA -0.719 54.360 54.840 0.399 0.000 0.821 48 L CB 2.306 44.596 42.059 0.385 0.000 1.370 48 L HN 0.436 nan 8.230 nan 0.000 0.416 49 I N 1.670 122.553 120.570 0.521 0.000 2.447 49 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 49 I C -0.325 175.846 176.117 0.089 0.000 1.023 49 I CA -0.632 60.865 61.300 0.328 0.000 1.083 49 I CB 2.006 40.117 38.000 0.184 0.000 1.245 49 I HN 0.505 nan 8.210 nan 0.000 0.434 50 K N 6.838 127.010 120.400 -0.379 0.000 2.339 50 K HA 0.309 4.628 4.320 -0.001 0.000 0.286 50 K C -0.100 176.271 176.600 -0.381 0.000 1.050 50 K CA -0.479 55.298 56.287 -0.850 0.000 0.956 50 K CB 0.711 32.369 32.500 -1.404 0.000 0.990 50 K HN 0.546 nan 8.250 nan 0.000 0.475 51 R N 2.164 122.487 120.500 -0.296 0.000 2.537 51 R HA -0.027 4.312 4.340 -0.001 0.000 0.280 51 R C 0.288 176.483 176.300 -0.175 0.000 1.058 51 R CA 0.001 55.998 56.100 -0.171 0.000 1.057 51 R CB 0.798 31.008 30.300 -0.150 0.000 0.973 51 R HN 0.613 nan 8.270 nan 0.000 0.438 52 S N 2.232 117.867 115.700 -0.109 0.000 2.554 52 S HA -0.067 4.402 4.470 -0.001 0.000 0.290 52 S C 1.691 176.239 174.600 -0.087 0.000 1.309 52 S CA -0.378 57.770 58.200 -0.088 0.000 1.047 52 S CB 0.416 63.589 63.200 -0.046 0.000 0.828 52 S HN 0.541 nan 8.310 nan 0.000 0.509 53 L N 2.892 124.067 121.223 -0.080 0.000 2.131 53 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 53 L C 1.353 178.196 176.870 -0.045 0.000 1.092 53 L CA 1.061 55.861 54.840 -0.065 0.000 0.759 53 L CB -0.898 41.127 42.059 -0.055 0.000 0.903 53 L HN 0.761 nan 8.230 nan 0.000 0.435 54 T N -2.762 111.771 114.554 -0.034 0.000 2.908 54 T HA 0.446 4.795 4.350 -0.001 0.000 0.290 54 T C -0.185 174.509 174.700 -0.010 0.000 1.034 54 T CA -1.110 60.978 62.100 -0.020 0.000 1.010 54 T CB 1.982 70.841 68.868 -0.015 0.000 1.068 54 T HN 0.093 nan 8.240 nan 0.000 0.481 55 N N 0.957 119.657 118.700 -0.001 0.000 2.374 55 N HA 0.429 5.168 4.740 -0.001 0.000 0.284 55 N C 1.514 177.029 175.510 0.008 0.000 1.280 55 N CA -0.282 52.773 53.050 0.010 0.000 0.963 55 N CB -0.331 38.165 38.487 0.016 0.000 1.141 55 N HN 0.748 nan 8.380 nan 0.000 0.565 56 A N -1.128 121.699 122.820 0.012 0.000 2.066 56 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 56 A C 1.422 179.009 177.584 0.006 0.000 1.157 56 A CA 1.109 53.152 52.037 0.010 0.000 0.670 56 A CB -0.674 18.333 19.000 0.012 0.000 0.804 56 A HN 0.715 nan 8.150 nan 0.000 0.453 57 E N -1.343 118.860 120.200 0.005 0.000 2.442 57 E HA 0.298 4.647 4.350 -0.001 0.000 0.195 57 E C 1.201 177.802 176.600 0.001 0.000 1.030 57 E CA 0.712 57.114 56.400 0.003 0.000 0.869 57 E CB -0.071 29.631 29.700 0.004 0.000 0.857 57 E HN 0.715 nan 8.360 nan 0.000 0.505 58 G N 0.605 109.405 108.800 -0.000 0.000 2.132 58 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.234 58 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.234 58 G C 0.153 175.051 174.900 -0.004 0.000 0.989 58 G CA 0.156 45.255 45.100 -0.003 0.000 0.676 58 G HN 0.153 nan 8.290 nan 0.000 0.522 59 K N 0.001 120.400 120.400 -0.003 0.000 2.210 59 K HA 0.501 4.821 4.320 -0.001 0.000 0.236 59 K C -2.671 173.925 176.600 -0.007 0.000 1.016 59 K CA -2.139 54.145 56.287 -0.004 0.000 0.913 59 K CB 1.151 33.650 32.500 -0.001 0.000 1.141 59 K HN -0.100 nan 8.250 nan 0.000 0.462 60 P HA -0.026 nan 4.420 nan 0.000 0.264 60 P C -0.708 176.585 177.300 -0.013 0.000 1.193 60 P CA 0.207 63.298 63.100 -0.015 0.000 0.763 60 P CB 0.284 31.974 31.700 -0.016 0.000 0.810 61 N N 3.075 121.762 118.700 -0.022 0.000 2.529 61 N HA 0.195 4.934 4.740 -0.001 0.000 0.278 61 N C -0.178 175.318 175.510 -0.022 0.000 1.146 61 N CA -0.292 52.749 53.050 -0.015 0.000 0.980 61 N CB 0.134 38.605 38.487 -0.026 0.000 1.124 61 N HN 0.238 nan 8.380 nan 0.000 0.458 62 M N 2.603 122.204 119.600 0.003 0.000 2.248 62 M HA -0.032 4.447 4.480 -0.001 0.000 0.343 62 M C 0.456 176.706 176.300 -0.084 0.000 1.243 62 M CA 0.704 56.001 55.300 -0.005 0.000 1.025 62 M CB 0.191 32.833 32.600 0.069 0.000 1.759 62 M HN 0.543 nan 8.290 nan 0.000 0.452 63 E N 1.009 121.112 120.200 -0.162 0.000 2.494 63 E HA -0.189 4.160 4.350 -0.001 0.000 0.249 63 E C 0.116 176.579 176.600 -0.229 0.000 1.184 63 E CA 1.057 57.283 56.400 -0.290 0.000 0.727 63 E CB -2.268 27.037 29.700 -0.659 0.000 1.281 63 E HN 0.982 nan 8.360 nan 0.000 0.405 64 G N -0.535 108.178 108.800 -0.145 0.000 2.414 64 G HA2 0.303 4.262 3.960 -0.001 0.000 0.236 64 G HA3 0.303 4.262 3.960 -0.001 0.000 0.236 64 G C 1.270 176.078 174.900 -0.154 0.000 1.293 64 G CA 0.714 45.737 45.100 -0.129 0.000 0.869 64 G HN 0.717 nan 8.290 nan 0.000 0.556 65 G N 0.551 109.241 108.800 -0.182 0.000 2.189 65 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.267 65 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.267 65 G C 0.522 175.246 174.900 -0.295 0.000 0.975 65 G CA 1.005 45.971 45.100 -0.224 0.000 0.644 65 G HN 0.816 nan 8.290 nan 0.000 0.537 66 K N -0.754 119.479 120.400 -0.280 0.000 2.110 66 K HA 0.455 4.774 4.320 -0.001 0.000 0.263 66 K C -0.286 176.154 176.600 -0.268 0.000 0.975 66 K CA -0.908 55.237 56.287 -0.238 0.000 0.895 66 K CB 0.968 33.337 32.500 -0.218 0.000 1.060 66 K HN 0.185 nan 8.250 nan 0.000 0.448 67 W N 1.311 122.558 121.300 -0.088 0.000 2.238 67 W HA 0.345 5.002 4.660 -0.004 0.000 0.321 67 W C 0.202 176.723 176.519 0.002 0.000 1.293 67 W CA -0.058 57.264 57.345 -0.037 0.000 1.204 67 W CB 0.893 30.302 29.460 -0.085 0.000 1.167 67 W HN 0.515 nan 8.180 nan 0.000 0.553 68 A N 2.513 125.522 122.820 0.315 0.000 2.454 68 A HA 0.714 5.033 4.320 -0.001 0.000 0.302 68 A C -0.529 177.292 177.584 0.396 0.000 1.079 68 A CA -0.932 51.347 52.037 0.403 0.000 0.731 68 A CB 0.771 19.959 19.000 0.314 0.000 1.299 68 A HN 0.795 nan 8.150 nan 0.000 0.413 69 V N -0.592 119.554 119.914 0.387 0.000 2.963 69 V HA 0.446 4.566 4.120 -0.001 0.000 0.306 69 V C -2.481 173.707 176.094 0.157 0.000 1.077 69 V CA -1.405 60.987 62.300 0.153 0.000 1.124 69 V CB -0.294 31.499 31.823 -0.049 0.000 0.987 69 V HN 0.694 nan 8.190 nan 0.000 0.487 70 P HA 0.524 nan 4.420 nan 0.000 0.267 70 P C 0.316 177.646 177.300 0.051 0.000 1.200 70 P CA 0.986 64.142 63.100 0.092 0.000 0.772 70 P CB 0.568 32.316 31.700 0.080 0.000 0.855 71 G N -0.399 108.417 108.800 0.027 0.000 2.317 71 G HA2 0.568 4.527 3.960 -0.001 0.000 0.293 71 G HA3 0.568 4.527 3.960 -0.001 0.000 0.293 71 G C -1.265 173.599 174.900 -0.061 0.000 1.287 71 G CA -0.002 45.081 45.100 -0.028 0.000 0.850 71 G HN 0.765 nan 8.290 nan 0.000 0.515 72 G N -1.799 106.920 108.800 -0.136 0.000 2.506 72 G HA2 0.617 4.577 3.960 -0.001 0.000 0.292 72 G HA3 0.617 4.577 3.960 -0.001 0.000 0.292 72 G C -1.431 173.307 174.900 -0.269 0.000 1.425 72 G CA -0.802 44.204 45.100 -0.157 0.000 0.788 72 G HN 0.692 nan 8.290 nan 0.000 0.490 73 F N 0.323 120.253 119.950 -0.034 0.000 2.484 73 F HA 0.392 4.918 4.527 -0.001 0.000 0.360 73 F C 1.171 176.942 175.800 -0.047 0.000 1.101 73 F CA -0.087 57.889 58.000 -0.041 0.000 1.251 73 F CB 1.294 40.285 39.000 -0.015 0.000 1.132 73 F HN 0.112 nan 8.300 nan 0.000 0.570 74 V N 2.691 122.658 119.914 0.088 0.000 2.583 74 V HA 0.045 4.164 4.120 -0.001 0.000 0.287 74 V C -0.073 176.102 176.094 0.135 0.000 1.051 74 V CA -0.576 61.756 62.300 0.053 0.000 1.010 74 V CB 1.344 33.147 31.823 -0.033 0.000 0.988 74 V HN 0.656 nan 8.190 nan 0.000 0.478 75 D N 1.996 122.452 120.400 0.094 0.000 2.255 75 D HA 0.185 4.825 4.640 -0.001 0.000 0.249 75 D C 1.387 177.733 176.300 0.077 0.000 1.078 75 D CA -0.193 53.852 54.000 0.076 0.000 0.896 75 D CB 1.159 41.988 40.800 0.048 0.000 1.194 75 D HN 0.772 nan 8.370 nan 0.000 0.429 76 E N 1.753 121.987 120.200 0.057 0.000 2.169 76 E HA -0.345 4.004 4.350 -0.001 0.000 0.202 76 E C 0.389 177.012 176.600 0.038 0.000 1.016 76 E CA 1.509 57.934 56.400 0.042 0.000 0.817 76 E CB -0.425 29.286 29.700 0.018 0.000 0.736 76 E HN 0.422 nan 8.360 nan 0.000 0.462 77 N N 1.198 119.918 118.700 0.034 0.000 2.295 77 N HA 0.075 4.815 4.740 -0.001 0.000 0.221 77 N C -0.791 174.738 175.510 0.031 0.000 1.129 77 N CA 0.038 53.104 53.050 0.027 0.000 0.836 77 N CB 0.426 38.923 38.487 0.017 0.000 1.040 77 N HN 0.422 nan 8.380 nan 0.000 0.494 78 E N -1.181 119.047 120.200 0.047 0.000 2.446 78 E HA 0.429 4.778 4.350 -0.001 0.000 0.276 78 E C -0.980 175.669 176.600 0.081 0.000 0.969 78 E CA -1.061 55.367 56.400 0.047 0.000 0.800 78 E CB 1.072 30.791 29.700 0.030 0.000 1.341 78 E HN 0.005 nan 8.360 nan 0.000 0.460 79 S N -0.040 115.705 115.700 0.074 0.000 2.652 79 S HA 0.496 4.965 4.470 -0.001 0.000 0.270 79 S C 1.126 175.786 174.600 0.101 0.000 1.243 79 S CA -0.166 58.105 58.200 0.119 0.000 0.999 79 S CB 1.418 64.676 63.200 0.096 0.000 0.973 79 S HN 0.776 nan 8.310 nan 0.000 0.544 80 A N 0.570 123.485 122.820 0.157 0.000 1.933 80 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 80 A C 2.094 179.714 177.584 0.061 0.000 1.175 80 A CA 1.786 53.857 52.037 0.057 0.000 0.628 80 A CB -1.217 17.803 19.000 0.033 0.000 0.814 80 A HN 1.027 nan 8.150 nan 0.000 0.444 81 E N -0.381 119.877 120.200 0.098 0.000 2.058 81 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 81 E C 2.146 178.618 176.600 -0.214 0.000 0.997 81 E CA 1.662 57.948 56.400 -0.191 0.000 0.801 81 E CB -0.170 29.526 29.700 -0.007 0.000 0.746 81 E HN 0.754 nan 8.360 nan 0.000 0.450 82 Q N -0.245 119.503 119.800 -0.086 0.000 2.084 82 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 82 Q C 2.153 178.098 176.000 -0.092 0.000 0.978 82 Q CA 1.565 57.323 55.803 -0.075 0.000 0.844 82 Q CB -0.164 28.559 28.738 -0.026 0.000 0.898 82 Q HN 0.388 nan 8.270 nan 0.000 0.426 83 A N 0.708 123.478 122.820 -0.084 0.000 1.933 83 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 83 A C 2.225 179.731 177.584 -0.130 0.000 1.175 83 A CA 1.605 53.592 52.037 -0.083 0.000 0.628 83 A CB -0.785 18.173 19.000 -0.070 0.000 0.814 83 A HN 0.413 nan 8.150 nan 0.000 0.444 84 A N -0.473 122.206 122.820 -0.234 0.000 1.930 84 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 84 A C 1.918 179.357 177.584 -0.241 0.000 1.175 84 A CA 1.675 53.528 52.037 -0.307 0.000 0.627 84 A CB -0.453 18.107 19.000 -0.733 0.000 0.815 84 A HN 0.590 nan 8.150 nan 0.000 0.443 85 E N -0.697 119.362 120.200 -0.235 0.000 2.077 85 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 85 E C 2.287 178.829 176.600 -0.095 0.000 0.989 85 E CA 1.283 57.591 56.400 -0.154 0.000 0.800 85 E CB -0.123 29.499 29.700 -0.131 0.000 0.746 85 E HN 0.601 nan 8.360 nan 0.000 0.452 86 R N 0.791 121.242 120.500 -0.082 0.000 2.070 86 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 86 R C 1.921 178.197 176.300 -0.041 0.000 1.137 86 R CA 1.498 57.568 56.100 -0.050 0.000 0.945 86 R CB -0.026 30.253 30.300 -0.036 0.000 0.845 86 R HN 0.087 nan 8.270 nan 0.000 0.430 87 E N 0.776 120.946 120.200 -0.050 0.000 2.153 87 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 87 E C 1.974 178.560 176.600 -0.023 0.000 0.988 87 E CA 0.699 57.080 56.400 -0.031 0.000 0.811 87 E CB -0.186 29.494 29.700 -0.033 0.000 0.746 87 E HN 0.253 nan 8.360 nan 0.000 0.466 88 L N 1.733 122.932 121.223 -0.040 0.000 1.989 88 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 88 L C 2.341 179.204 176.870 -0.013 0.000 1.071 88 L CA 2.191 57.016 54.840 -0.025 0.000 0.749 88 L CB -0.636 41.397 42.059 -0.042 0.000 0.890 88 L HN 0.064 nan 8.230 nan 0.000 0.431 89 E N -0.645 119.543 120.200 -0.020 0.000 2.077 89 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 89 E C 1.984 178.582 176.600 -0.003 0.000 0.989 89 E CA 1.508 57.901 56.400 -0.011 0.000 0.800 89 E CB -0.181 29.510 29.700 -0.015 0.000 0.746 89 E HN 0.639 nan 8.360 nan 0.000 0.452 90 E N -0.184 120.015 120.200 -0.002 0.000 2.153 90 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 90 E C 1.781 178.388 176.600 0.013 0.000 0.988 90 E CA 1.159 57.562 56.400 0.006 0.000 0.811 90 E CB 0.030 29.735 29.700 0.008 0.000 0.746 90 E HN 0.244 nan 8.360 nan 0.000 0.466 91 E N -0.727 119.482 120.200 0.015 0.000 2.364 91 E HA -0.032 4.318 4.350 -0.001 0.000 0.196 91 E C 1.363 177.977 176.600 0.024 0.000 0.990 91 E CA 1.068 57.483 56.400 0.025 0.000 0.886 91 E CB 0.669 30.389 29.700 0.033 0.000 0.866 91 E HN 0.237 nan 8.360 nan 0.000 0.493 92 T N -4.826 109.738 114.554 0.016 0.000 3.252 92 T HA 0.149 4.498 4.350 -0.001 0.000 0.295 92 T C 0.619 175.325 174.700 0.008 0.000 0.897 92 T CA 0.395 62.504 62.100 0.015 0.000 0.905 92 T CB -0.026 68.852 68.868 0.018 0.000 1.202 92 T HN -0.054 nan 8.240 nan 0.000 0.592 93 S N 0.479 116.182 115.700 0.005 0.000 3.270 93 S HA -0.138 4.331 4.470 -0.001 0.000 0.293 93 S C 0.201 174.801 174.600 -0.001 0.000 1.278 93 S CA 0.799 59.000 58.200 0.001 0.000 1.038 93 S CB -2.069 61.132 63.200 0.002 0.000 1.218 93 S HN 0.740 nan 8.310 nan 0.000 0.659 94 L N 0.226 121.449 121.223 -0.000 0.000 2.395 94 L HA 0.398 4.738 4.340 -0.001 0.000 0.269 94 L C 1.410 178.274 176.870 -0.010 0.000 1.133 94 L CA 0.379 55.218 54.840 -0.002 0.000 0.812 94 L CB 0.995 43.056 42.059 0.003 0.000 1.125 94 L HN 0.193 nan 8.230 nan 0.000 0.452 95 T N -1.202 113.346 114.554 -0.011 0.000 3.051 95 T HA 0.060 4.409 4.350 -0.001 0.000 0.254 95 T C 0.546 175.234 174.700 -0.019 0.000 0.916 95 T CA 0.667 62.757 62.100 -0.016 0.000 0.894 95 T CB 0.219 69.079 68.868 -0.012 0.000 1.251 95 T HN 0.753 nan 8.240 nan 0.000 0.517 96 D N 1.538 121.930 120.400 -0.014 0.000 2.894 96 D HA 0.519 5.158 4.640 -0.001 0.000 0.273 96 D C -0.139 176.153 176.300 -0.013 0.000 1.328 96 D CA -0.293 53.699 54.000 -0.014 0.000 0.845 96 D CB -0.080 40.715 40.800 -0.008 0.000 1.072 96 D HN 0.258 nan 8.370 nan 0.000 0.484 97 I N 1.355 121.913 120.570 -0.020 0.000 2.354 97 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 97 I C -2.499 173.599 176.117 -0.032 0.000 1.007 97 I CA -2.873 58.417 61.300 -0.016 0.000 1.167 97 I CB 1.048 39.044 38.000 -0.008 0.000 1.320 97 I HN -0.005 nan 8.210 nan 0.000 0.458 98 P HA 0.325 nan 4.420 nan 0.000 0.276 98 P C -0.600 176.672 177.300 -0.046 0.000 1.235 98 P CA -0.252 62.825 63.100 -0.038 0.000 0.772 98 P CB 0.709 32.393 31.700 -0.027 0.000 0.871 99 L N 4.210 125.394 121.223 -0.065 0.000 2.272 99 L HA 0.381 4.720 4.340 -0.001 0.000 0.289 99 L C 0.041 176.930 176.870 0.031 0.000 1.032 99 L CA -0.831 53.979 54.840 -0.050 0.000 0.810 99 L CB 0.788 42.715 42.059 -0.221 0.000 1.205 99 L HN 0.193 nan 8.230 nan 0.000 0.422 100 I N 5.438 125.940 120.570 -0.113 0.000 2.315 100 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 100 I C -2.088 174.017 176.117 -0.021 0.000 1.006 100 I CA -2.800 58.353 61.300 -0.245 0.000 1.265 100 I CB 0.854 38.317 38.000 -0.895 0.000 1.387 100 I HN 0.236 nan 8.210 nan 0.000 0.475 101 P HA 0.167 nan 4.420 nan 0.000 0.276 101 P C 0.005 177.309 177.300 0.006 0.000 1.230 101 P CA 0.067 63.055 63.100 -0.187 0.000 0.776 101 P CB 0.417 31.970 31.700 -0.244 0.000 0.888 102 F N 0.802 120.700 119.950 -0.086 0.000 2.880 102 F HA 0.650 5.176 4.527 -0.001 0.000 0.346 102 F C 0.398 176.217 175.800 0.032 0.000 1.054 102 F CA -0.031 58.005 58.000 0.059 0.000 1.151 102 F CB 0.434 39.586 39.000 0.253 0.000 1.066 102 F HN 0.440 nan 8.300 nan 0.000 0.566 103 G N 0.438 108.891 108.800 -0.578 0.000 2.489 103 G HA2 0.509 4.468 3.960 -0.001 0.000 0.305 103 G HA3 0.509 4.468 3.960 -0.001 0.000 0.305 103 G C -2.212 172.442 174.900 -0.410 0.000 1.311 103 G CA -0.451 44.395 45.100 -0.423 0.000 0.813 103 G HN 0.064 nan 8.290 nan 0.000 0.480 104 V N 0.113 119.777 119.914 -0.418 0.000 2.604 104 V HA 0.656 4.775 4.120 -0.001 0.000 0.305 104 V C -1.273 174.531 176.094 -0.484 0.000 1.043 104 V CA -0.528 61.616 62.300 -0.260 0.000 0.888 104 V CB 1.547 33.283 31.823 -0.145 0.000 0.995 104 V HN 0.536 nan 8.190 nan 0.000 0.429 105 F N 3.750 123.666 119.950 -0.056 0.000 2.382 105 F HA 0.464 4.991 4.527 -0.001 0.000 0.361 105 F C 0.423 176.251 175.800 0.047 0.000 1.109 105 F CA -0.603 57.398 58.000 0.002 0.000 1.031 105 F CB 1.593 40.597 39.000 0.006 0.000 1.234 105 F HN 0.701 nan 8.300 nan 0.000 0.445 106 D N 0.154 120.631 120.400 0.128 0.000 2.525 106 D HA 0.110 4.749 4.640 -0.001 0.000 0.231 106 D C 0.582 176.983 176.300 0.167 0.000 1.216 106 D CA -0.190 53.909 54.000 0.166 0.000 0.813 106 D CB -0.385 40.494 40.800 0.131 0.000 1.108 106 D HN 0.310 nan 8.370 nan 0.000 0.524 107 K N 2.152 122.635 120.400 0.137 0.000 2.491 107 K HA 0.282 4.601 4.320 -0.001 0.000 0.279 107 K C -2.362 174.299 176.600 0.101 0.000 1.026 107 K CA -0.744 55.606 56.287 0.105 0.000 1.070 107 K CB -1.221 31.347 32.500 0.114 0.000 0.887 107 K HN 0.168 nan 8.250 nan 0.000 0.481 108 P HA 0.234 nan 4.420 nan 0.000 0.267 108 P C 0.978 178.298 177.300 0.033 0.000 1.205 108 P CA 1.302 64.400 63.100 -0.002 0.000 0.765 108 P CB 0.942 32.590 31.700 -0.086 0.000 0.828 109 G N 3.568 112.400 108.800 0.053 0.000 2.175 109 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 109 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 109 G C 1.183 176.151 174.900 0.113 0.000 0.982 109 G CA 0.375 45.518 45.100 0.072 0.000 0.641 109 G HN 0.660 nan 8.290 nan 0.000 0.527 110 R N -0.031 120.552 120.500 0.139 0.000 2.105 110 R HA 0.029 4.368 4.340 -0.001 0.000 0.239 110 R C 0.426 176.847 176.300 0.202 0.000 1.135 110 R CA 1.506 57.708 56.100 0.170 0.000 0.967 110 R CB -0.151 30.264 30.300 0.192 0.000 0.861 110 R HN 0.362 nan 8.270 nan 0.000 0.442 111 D N 0.723 121.229 120.400 0.177 0.000 2.408 111 D HA 0.188 4.827 4.640 -0.001 0.000 0.243 111 D C -1.754 174.662 176.300 0.193 0.000 1.075 111 D CA -2.670 51.449 54.000 0.199 0.000 0.832 111 D CB 2.122 42.944 40.800 0.036 0.000 1.162 111 D HN -0.092 nan 8.370 nan 0.000 0.515 112 P HA -0.038 nan 4.420 nan 0.000 0.223 112 P C 0.919 178.303 177.300 0.140 0.000 1.151 112 P CA 0.428 63.617 63.100 0.149 0.000 0.787 112 P CB 0.526 32.301 31.700 0.126 0.000 0.788 113 R N -0.393 120.209 120.500 0.170 0.000 2.285 113 R HA 0.214 4.553 4.340 -0.001 0.000 0.213 113 R C 1.417 177.797 176.300 0.133 0.000 1.068 113 R CA 0.817 57.004 56.100 0.146 0.000 1.004 113 R CB -0.204 30.199 30.300 0.172 0.000 0.873 113 R HN 0.290 nan 8.270 nan 0.000 0.467 114 G N -0.363 108.528 108.800 0.151 0.000 2.373 114 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.250 114 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.250 114 G C -2.142 172.911 174.900 0.255 0.000 1.304 114 G CA -0.679 44.526 45.100 0.175 0.000 0.948 114 G HN 0.181 nan 8.290 nan 0.000 0.474 115 W N 2.192 123.528 121.300 0.059 0.000 2.318 115 W HA 0.767 5.426 4.660 -0.002 0.000 0.362 115 W C -0.697 175.868 176.519 0.077 0.000 0.978 115 W CA -1.731 55.648 57.345 0.058 0.000 1.509 115 W CB -0.532 28.953 29.460 0.042 0.000 1.437 115 W HN 0.392 nan 8.180 nan 0.000 0.361 116 I N 7.282 128.032 120.570 0.300 0.000 2.436 116 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 116 I C -0.225 175.984 176.117 0.153 0.000 1.010 116 I CA -0.957 60.439 61.300 0.160 0.000 1.098 116 I CB 1.651 39.734 38.000 0.138 0.000 1.266 116 I HN -0.012 nan 8.210 nan 0.000 0.434 117 I N 5.005 125.648 120.570 0.122 0.000 2.321 117 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 117 I C 0.225 176.462 176.117 0.200 0.000 0.998 117 I CA -0.108 61.291 61.300 0.166 0.000 1.227 117 I CB 1.707 39.772 38.000 0.108 0.000 1.368 117 I HN 0.489 nan 8.210 nan 0.000 0.466 118 S N 5.978 121.765 115.700 0.145 0.000 2.442 118 S HA 0.516 4.985 4.470 -0.001 0.000 0.297 118 S C -0.375 174.261 174.600 0.059 0.000 1.131 118 S CA -0.710 57.524 58.200 0.055 0.000 1.092 118 S CB 0.697 63.926 63.200 0.047 0.000 0.998 118 S HN 0.489 nan 8.310 nan 0.000 0.478 119 R N 3.638 124.092 120.500 -0.075 0.000 2.207 119 R HA 0.674 5.013 4.340 -0.001 0.000 0.334 119 R C -0.515 175.615 176.300 -0.284 0.000 1.013 119 R CA -0.377 55.619 56.100 -0.173 0.000 0.858 119 R CB 0.340 30.543 30.300 -0.161 0.000 1.094 119 R HN 0.699 nan 8.270 nan 0.000 0.457 120 A N 5.037 127.599 122.820 -0.430 0.000 2.317 120 A HA 0.750 5.069 4.320 -0.001 0.000 0.327 120 A C -1.202 176.006 177.584 -0.627 0.000 1.178 120 A CA -0.475 51.288 52.037 -0.457 0.000 0.817 120 A CB 0.412 19.062 19.000 -0.584 0.000 1.189 120 A HN 0.648 nan 8.150 nan 0.000 0.489 121 F N 0.528 120.499 119.950 0.034 0.000 2.577 121 F HA 0.599 5.125 4.527 -0.002 0.000 0.318 121 F C -0.159 175.940 175.800 0.498 0.000 1.065 121 F CA -0.505 57.621 58.000 0.211 0.000 0.929 121 F CB 1.903 40.936 39.000 0.056 0.000 1.237 121 F HN 0.690 nan 8.300 nan 0.000 0.468 122 Y N 0.609 121.238 120.300 0.549 0.000 2.549 122 Y HA 0.947 5.496 4.550 -0.002 0.000 0.339 122 Y C -1.094 174.920 175.900 0.190 0.000 1.053 122 Y CA -1.810 56.452 58.100 0.270 0.000 1.105 122 Y CB 1.304 39.806 38.460 0.070 0.000 1.258 122 Y HN 0.745 nan 8.280 nan 0.000 0.478 123 A N 2.552 125.600 122.820 0.380 0.000 2.515 123 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 123 A C -1.717 176.026 177.584 0.264 0.000 1.059 123 A CA -0.903 51.280 52.037 0.244 0.000 0.698 123 A CB 1.123 20.196 19.000 0.121 0.000 1.289 123 A HN 0.780 nan 8.150 nan 0.000 0.404 124 I N 2.415 123.112 120.570 0.213 0.000 2.390 124 I HA 0.477 4.646 4.170 -0.001 0.000 0.283 124 I C -0.046 176.138 176.117 0.112 0.000 1.016 124 I CA -0.751 60.651 61.300 0.170 0.000 1.151 124 I CB 1.537 39.643 38.000 0.177 0.000 1.293 124 I HN 0.581 nan 8.210 nan 0.000 0.458 125 V N 4.152 124.122 119.914 0.094 0.000 3.103 125 V HA 0.755 4.874 4.120 -0.001 0.000 0.318 125 V C -2.759 173.366 176.094 0.052 0.000 1.114 125 V CA -2.644 59.693 62.300 0.062 0.000 1.020 125 V CB 1.585 33.439 31.823 0.051 0.000 1.085 125 V HN 0.360 nan 8.190 nan 0.000 0.446 126 P HA 0.319 nan 4.420 nan 0.000 0.271 126 P C -2.208 175.097 177.300 0.008 0.000 1.218 126 P CA -1.408 61.705 63.100 0.021 0.000 0.780 126 P CB 0.159 31.868 31.700 0.014 0.000 0.901 127 P HA -0.132 nan 4.420 nan 0.000 0.222 127 P C 0.870 178.151 177.300 -0.033 0.000 1.147 127 P CA 1.378 64.457 63.100 -0.036 0.000 0.790 127 P CB 0.221 31.877 31.700 -0.073 0.000 0.780 128 E N 0.579 120.765 120.200 -0.022 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 128 E C 2.321 178.913 176.600 -0.013 0.000 0.985 128 E CA 1.526 57.914 56.400 -0.020 0.000 0.801 128 E CB -1.152 28.540 29.700 -0.015 0.000 0.750 128 E HN 0.167 nan 8.360 nan 0.000 0.452 129 A N 0.743 123.560 122.820 -0.004 0.000 1.933 129 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 129 A C 2.149 179.736 177.584 0.004 0.000 1.175 129 A CA 1.161 53.199 52.037 0.002 0.000 0.628 129 A CB -0.639 18.366 19.000 0.008 0.000 0.814 129 A HN 0.181 nan 8.150 nan 0.000 0.444 130 L N -1.042 120.183 121.223 0.003 0.000 2.072 130 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 130 L C 2.530 179.394 176.870 -0.010 0.000 1.079 130 L CA 1.571 56.414 54.840 0.006 0.000 0.752 130 L CB -0.833 41.233 42.059 0.012 0.000 0.906 130 L HN 0.451 nan 8.230 nan 0.000 0.436 131 E N 0.494 120.677 120.200 -0.028 0.000 2.085 131 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 131 E C 2.200 178.786 176.600 -0.023 0.000 0.994 131 E CA 1.159 57.535 56.400 -0.039 0.000 0.801 131 E CB -0.005 29.665 29.700 -0.050 0.000 0.743 131 E HN 0.359 nan 8.360 nan 0.000 0.453 132 K N 0.407 120.799 120.400 -0.014 0.000 2.020 132 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 132 K C 2.250 178.851 176.600 0.002 0.000 1.050 132 K CA 1.048 57.331 56.287 -0.006 0.000 0.929 132 K CB -0.045 32.454 32.500 -0.002 0.000 0.714 132 K HN -0.017 nan 8.250 nan 0.000 0.443 133 R N 0.029 120.534 120.500 0.008 0.000 2.092 133 R HA -0.028 4.312 4.340 -0.001 0.000 0.231 133 R C 2.165 178.479 176.300 0.024 0.000 1.119 133 R CA 1.172 57.285 56.100 0.021 0.000 0.970 133 R CB -0.465 29.855 30.300 0.032 0.000 0.864 133 R HN 0.219 nan 8.270 nan 0.000 0.440 134 A N 0.369 123.196 122.820 0.010 0.000 2.067 134 A HA 0.021 4.341 4.320 -0.001 0.000 0.219 134 A C 1.987 179.569 177.584 -0.004 0.000 1.158 134 A CA 1.587 53.624 52.037 0.000 0.000 0.661 134 A CB -0.127 18.845 19.000 -0.045 0.000 0.801 134 A HN 0.321 nan 8.150 nan 0.000 0.452 135 A N -0.908 121.908 122.820 -0.007 0.000 2.252 135 A HA 0.516 4.835 4.320 -0.001 0.000 0.213 135 A C 1.535 179.120 177.584 0.003 0.000 1.188 135 A CA 0.793 52.826 52.037 -0.007 0.000 0.863 135 A CB -0.582 18.409 19.000 -0.015 0.000 0.893 135 A HN 0.606 nan 8.150 nan 0.000 0.495 136 G N -0.153 108.652 108.800 0.008 0.000 2.481 136 G HA2 0.225 4.184 3.960 -0.001 0.000 0.251 136 G HA3 0.225 4.184 3.960 -0.001 0.000 0.251 136 G C 0.016 174.924 174.900 0.014 0.000 1.492 136 G CA 0.371 45.477 45.100 0.010 0.000 1.060 136 G HN 0.179 nan 8.290 nan 0.000 0.553 137 D N -0.245 120.163 120.400 0.014 0.000 2.349 137 D HA 0.083 4.722 4.640 -0.001 0.000 0.224 137 D C 0.622 176.932 176.300 0.017 0.000 1.029 137 D CA 0.453 54.461 54.000 0.013 0.000 0.879 137 D CB 0.413 41.219 40.800 0.011 0.000 0.906 137 D HN 0.203 nan 8.370 nan 0.000 0.528 138 D N -0.259 120.155 120.400 0.023 0.000 2.440 138 D HA 0.195 4.834 4.640 -0.001 0.000 0.216 138 D C 1.749 178.073 176.300 0.041 0.000 1.150 138 D CA -0.065 53.952 54.000 0.028 0.000 0.832 138 D CB 0.598 41.418 40.800 0.033 0.000 0.992 138 D HN 0.025 nan 8.370 nan 0.000 0.502 139 A N 1.342 124.185 122.820 0.038 0.000 1.940 139 A HA -0.241 4.078 4.320 -0.001 0.000 0.221 139 A C 2.295 179.924 177.584 0.076 0.000 1.190 139 A CA 2.207 54.272 52.037 0.047 0.000 0.647 139 A CB -0.440 18.577 19.000 0.028 0.000 0.821 139 A HN 0.281 nan 8.150 nan 0.000 0.457 140 A N -1.286 121.573 122.820 0.064 0.000 2.067 140 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 140 A C 1.989 179.631 177.584 0.097 0.000 1.158 140 A CA 1.666 53.752 52.037 0.082 0.000 0.661 140 A CB -0.338 18.688 19.000 0.042 0.000 0.801 140 A HN 0.683 nan 8.150 nan 0.000 0.452 141 E N -1.013 119.224 120.200 0.062 0.000 2.276 141 E HA 0.158 4.507 4.350 -0.001 0.000 0.193 141 E C -0.341 176.335 176.600 0.127 0.000 0.983 141 E CA 0.079 56.476 56.400 -0.005 0.000 0.861 141 E CB 0.167 29.863 29.700 -0.006 0.000 0.817 141 E HN 0.598 nan 8.360 nan 0.000 0.485 142 I N 0.716 121.430 120.570 0.239 0.000 2.436 142 I HA 0.418 4.587 4.170 -0.001 0.000 0.289 142 I C 0.030 176.309 176.117 0.270 0.000 1.010 142 I CA -0.852 60.636 61.300 0.313 0.000 1.098 142 I CB 2.068 40.163 38.000 0.160 0.000 1.266 142 I HN -0.073 nan 8.210 nan 0.000 0.434 143 G N 5.392 114.343 108.800 0.252 0.000 2.519 143 G HA2 0.645 4.604 3.960 -0.001 0.000 0.307 143 G HA3 0.645 4.604 3.960 -0.001 0.000 0.307 143 G C -1.822 172.856 174.900 -0.370 0.000 1.266 143 G CA -0.531 44.381 45.100 -0.313 0.000 0.970 143 G HN 0.367 nan 8.290 nan 0.000 0.481 144 L N 1.643 122.585 121.223 -0.468 0.000 2.283 144 L HA 0.684 5.023 4.340 -0.001 0.000 0.281 144 L C -1.391 175.301 176.870 -0.297 0.000 1.033 144 L CA -1.034 53.673 54.840 -0.221 0.000 0.848 144 L CB -0.092 41.913 42.059 -0.091 0.000 1.226 144 L HN 0.312 nan 8.230 nan 0.000 0.429 145 F N 5.788 125.693 119.950 -0.075 0.000 2.450 145 F HA 0.618 5.146 4.527 0.002 0.000 0.332 145 F C -1.814 173.758 175.800 -0.380 0.000 1.093 145 F CA -2.338 55.538 58.000 -0.206 0.000 1.003 145 F CB 0.892 39.706 39.000 -0.309 0.000 1.151 145 F HN 0.412 nan 8.300 nan 0.000 0.474 146 P HA -0.039 nan 4.420 nan 0.000 0.267 146 P C 0.517 177.589 177.300 -0.381 0.000 1.200 146 P CA -0.107 62.565 63.100 -0.714 0.000 0.772 146 P CB 0.616 32.021 31.700 -0.493 0.000 0.855 147 M N 3.039 122.390 119.600 -0.415 0.000 2.254 147 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 147 M C 1.643 177.627 176.300 -0.526 0.000 1.066 147 M CA 2.210 57.204 55.300 -0.510 0.000 1.123 147 M CB -1.368 30.752 32.600 -0.800 0.000 1.388 147 M HN 0.417 nan 8.290 nan 0.000 0.425 148 T N -2.284 112.026 114.554 -0.408 0.000 2.821 148 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 148 T C 1.782 176.351 174.700 -0.218 0.000 1.046 148 T CA 1.646 63.582 62.100 -0.272 0.000 1.139 148 T CB -0.653 68.131 68.868 -0.140 0.000 0.871 148 T HN 0.651 nan 8.240 nan 0.000 0.454 149 E N 1.347 121.423 120.200 -0.207 0.000 2.072 149 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 149 E C 2.489 178.904 176.600 -0.309 0.000 0.985 149 E CA 0.878 57.165 56.400 -0.188 0.000 0.801 149 E CB -0.447 29.194 29.700 -0.099 0.000 0.750 149 E HN 0.646 nan 8.360 nan 0.000 0.452 150 A N 1.137 123.743 122.820 -0.356 0.000 1.940 150 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 150 A C 2.146 179.511 177.584 -0.365 0.000 1.176 150 A CA 1.043 52.785 52.037 -0.492 0.000 0.631 150 A CB -0.673 18.112 19.000 -0.359 0.000 0.814 150 A HN 0.323 nan 8.150 nan 0.000 0.446 151 L N -0.529 120.522 121.223 -0.287 0.000 2.450 151 L HA -0.138 4.201 4.340 -0.001 0.000 0.224 151 L C 1.857 178.633 176.870 -0.156 0.000 1.149 151 L CA 0.991 55.712 54.840 -0.198 0.000 0.816 151 L CB -0.322 41.634 42.059 -0.173 0.000 0.932 151 L HN 0.476 nan 8.230 nan 0.000 0.449 152 E N -0.446 119.641 120.200 -0.187 0.000 2.489 152 E HA 0.169 4.518 4.350 -0.001 0.000 0.204 152 E C 0.584 177.093 176.600 -0.152 0.000 1.006 152 E CA -0.203 56.113 56.400 -0.139 0.000 0.936 152 E CB 0.555 30.183 29.700 -0.120 0.000 1.002 152 E HN 0.406 nan 8.360 nan 0.000 0.488 153 L N 3.171 124.249 121.223 -0.243 0.000 2.482 153 L HA 0.087 4.426 4.340 -0.001 0.000 0.273 153 L C -1.869 174.962 176.870 -0.063 0.000 1.228 153 L CA -1.510 53.193 54.840 -0.228 0.000 0.827 153 L CB -0.252 41.496 42.059 -0.518 0.000 1.099 153 L HN -0.133 nan 8.230 nan 0.000 0.494 154 P HA 0.190 nan 4.420 nan 0.000 0.274 154 P C -0.971 176.382 177.300 0.088 0.000 1.291 154 P CA 0.144 63.276 63.100 0.054 0.000 0.815 154 P CB 0.303 32.039 31.700 0.061 0.000 0.897 155 L N 2.828 124.065 121.223 0.023 0.000 2.317 155 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 155 L C 0.860 177.680 176.870 -0.083 0.000 1.024 155 L CA -1.090 53.767 54.840 0.029 0.000 0.810 155 L CB 1.650 43.736 42.059 0.044 0.000 1.240 155 L HN 0.311 nan 8.230 nan 0.000 0.427 156 A N 3.340 126.046 122.820 -0.190 0.000 2.445 156 A HA 0.517 4.836 4.320 -0.001 0.000 0.242 156 A C 0.200 177.489 177.584 -0.493 0.000 1.075 156 A CA 0.057 51.762 52.037 -0.553 0.000 0.777 156 A CB -0.219 18.287 19.000 -0.823 0.000 1.013 156 A HN 0.707 nan 8.150 nan 0.000 0.493 157 F N -0.633 119.192 119.950 -0.209 0.000 2.183 157 F HA -0.350 4.176 4.527 -0.002 0.000 0.318 157 F C 1.344 177.106 175.800 -0.063 0.000 0.302 157 F CA 1.783 59.686 58.000 -0.162 0.000 0.912 157 F CB -0.780 38.048 39.000 -0.286 0.000 4.134 157 F HN 0.696 nan 8.300 nan 0.000 0.138 158 D N -0.507 120.052 120.400 0.265 0.000 2.395 158 D HA 0.097 4.736 4.640 -0.001 0.000 0.226 158 D C 0.882 177.310 176.300 0.213 0.000 1.146 158 D CA 0.467 54.590 54.000 0.204 0.000 0.830 158 D CB -1.200 39.731 40.800 0.218 0.000 0.958 158 D HN 0.724 nan 8.370 nan 0.000 0.501 159 H N -0.303 118.803 119.070 0.060 0.000 2.489 159 H HA -0.049 4.506 4.556 -0.002 0.000 0.293 159 H C 1.756 177.075 175.328 -0.015 0.000 1.066 159 H CA 0.192 56.241 56.048 0.001 0.000 1.305 159 H CB 0.449 30.251 29.762 0.067 0.000 1.386 159 H HN 0.102 nan 8.280 nan 0.000 0.551 160 L N 1.331 122.628 121.223 0.124 0.000 2.046 160 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 160 L C 1.544 178.459 176.870 0.075 0.000 1.077 160 L CA 1.717 56.596 54.840 0.064 0.000 0.747 160 L CB -0.452 41.636 42.059 0.048 0.000 0.896 160 L HN 0.131 nan 8.230 nan 0.000 0.432 161 D N -0.783 119.679 120.400 0.104 0.000 2.117 161 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 161 D C 2.282 178.683 176.300 0.169 0.000 0.987 161 D CA 1.671 55.771 54.000 0.168 0.000 0.829 161 D CB -0.152 40.798 40.800 0.250 0.000 0.961 161 D HN 0.398 nan 8.370 nan 0.000 0.460 162 M N 0.159 119.708 119.600 -0.084 0.000 2.080 162 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 162 M C 2.325 178.678 176.300 0.088 0.000 1.068 162 M CA 1.221 56.410 55.300 -0.186 0.000 1.109 162 M CB -0.265 32.045 32.600 -0.483 0.000 1.342 162 M HN 0.022 nan 8.290 nan 0.000 0.405 163 L N -0.476 120.762 121.223 0.024 0.000 2.093 163 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 163 L C 2.351 179.248 176.870 0.045 0.000 1.085 163 L CA 1.300 56.139 54.840 -0.003 0.000 0.755 163 L CB -0.768 41.259 42.059 -0.054 0.000 0.904 163 L HN 0.318 nan 8.230 nan 0.000 0.435 164 K N 0.802 121.259 120.400 0.095 0.000 2.057 164 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 164 K C 2.557 179.254 176.600 0.162 0.000 1.050 164 K CA 1.818 58.194 56.287 0.149 0.000 0.935 164 K CB -0.231 32.349 32.500 0.133 0.000 0.715 164 K HN 0.262 nan 8.250 nan 0.000 0.439 165 K N 0.958 121.480 120.400 0.203 0.000 2.211 165 K HA 0.057 4.376 4.320 -0.001 0.000 0.203 165 K C 2.066 178.687 176.600 0.035 0.000 1.050 165 K CA 1.384 57.806 56.287 0.225 0.000 0.945 165 K CB -0.753 32.018 32.500 0.452 0.000 0.732 165 K HN 0.292 nan 8.250 nan 0.000 0.451 166 A N 0.033 122.750 122.820 -0.171 0.000 1.854 166 A HA 0.154 4.473 4.320 -0.001 0.000 0.214 166 A C 2.132 179.571 177.584 -0.241 0.000 1.192 166 A CA 1.375 53.059 52.037 -0.589 0.000 0.611 166 A CB -0.520 18.041 19.000 -0.731 0.000 0.832 166 A HN 0.511 nan 8.150 nan 0.000 0.442 167 F N 1.386 121.194 119.950 -0.237 0.000 2.091 167 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 167 F C 2.756 178.477 175.800 -0.131 0.000 1.103 167 F CA 1.542 59.443 58.000 -0.164 0.000 1.228 167 F CB -0.858 38.079 39.000 -0.104 0.000 0.984 167 F HN 0.262 nan 8.300 nan 0.000 0.477 168 S N -0.109 115.546 115.700 -0.074 0.000 2.356 168 S HA -0.164 4.305 4.470 -0.001 0.000 0.223 168 S C 2.330 176.853 174.600 -0.128 0.000 1.032 168 S CA 1.454 59.565 58.200 -0.149 0.000 1.005 168 S CB -0.848 62.328 63.200 -0.040 0.000 0.867 168 S HN 0.491 nan 8.310 nan 0.000 0.449 169 A N 1.008 123.768 122.820 -0.101 0.000 1.933 169 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 169 A C 2.149 179.647 177.584 -0.145 0.000 1.175 169 A CA 1.441 53.432 52.037 -0.076 0.000 0.628 169 A CB -0.688 18.306 19.000 -0.009 0.000 0.814 169 A HN 0.633 nan 8.150 nan 0.000 0.444 170 I N -0.993 119.411 120.570 -0.276 0.000 2.233 170 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 170 I C 2.636 178.767 176.117 0.023 0.000 1.093 170 I CA 1.599 62.746 61.300 -0.255 0.000 1.380 170 I CB -0.615 37.212 38.000 -0.287 0.000 1.067 170 I HN 0.228 nan 8.210 nan 0.000 0.413 171 T N 0.037 114.558 114.554 -0.054 0.000 2.635 171 T HA -0.290 4.059 4.350 -0.001 0.000 0.267 171 T C 1.823 176.518 174.700 -0.008 0.000 1.040 171 T CA 1.706 63.764 62.100 -0.071 0.000 1.156 171 T CB -0.302 68.361 68.868 -0.341 0.000 0.863 171 T HN 0.375 nan 8.240 nan 0.000 0.430 172 E N 0.068 120.237 120.200 -0.052 0.000 2.265 172 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 172 E C 2.142 178.745 176.600 0.005 0.000 0.996 172 E CA 0.696 57.083 56.400 -0.021 0.000 0.832 172 E CB 0.123 29.808 29.700 -0.026 0.000 0.756 172 E HN 0.391 nan 8.360 nan 0.000 0.491 173 E N -0.343 119.856 120.200 -0.002 0.000 2.112 173 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 173 E C 1.728 178.291 176.600 -0.063 0.000 0.979 173 E CA 0.633 57.010 56.400 -0.038 0.000 0.814 173 E CB -0.266 29.388 29.700 -0.077 0.000 0.762 173 E HN 0.339 nan 8.360 nan 0.000 0.460 174 F N 0.244 120.175 119.950 -0.031 0.000 2.325 174 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 174 F C 2.137 177.921 175.800 -0.027 0.000 1.090 174 F CA 0.233 58.218 58.000 -0.025 0.000 1.392 174 F CB 0.141 39.118 39.000 -0.037 0.000 1.053 174 F HN 0.028 nan 8.300 nan 0.000 0.521 175 L N -0.340 120.968 121.223 0.141 0.000 2.095 175 L HA -0.063 4.276 4.340 -0.001 0.000 0.204 175 L C 1.904 178.802 176.870 0.047 0.000 1.080 175 L CA 1.424 56.306 54.840 0.070 0.000 0.759 175 L CB -0.692 41.382 42.059 0.024 0.000 0.914 175 L HN 0.058 nan 8.230 nan 0.000 0.439 176 L N -0.740 120.501 121.223 0.031 0.000 2.651 176 L HA -0.103 4.236 4.340 -0.001 0.000 0.236 176 L C 0.926 177.806 176.870 0.016 0.000 1.173 176 L CA 0.820 55.669 54.840 0.015 0.000 0.843 176 L CB -1.119 40.942 42.059 0.004 0.000 0.964 176 L HN 0.474 nan 8.230 nan 0.000 0.454 177 T N 0.000 114.574 114.554 0.034 0.000 3.816 177 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 177 T CA 0.000 62.123 62.100 0.038 0.000 1.349 177 T CB 0.000 68.879 68.868 0.019 0.000 0.612 177 T HN 0.000 nan 8.240 nan 0.000 0.658