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 3chg_1_B DATA FIRST_RESID 15 DATA SEQUENCE NKTIIGIDPG SGIMSLTDKA MKDYDLNDWT LISASSAAMT ATLKKSYDRK DATA SEQUENCE KPIIITGWTP HWMFSRYKLK YLDDPKQSYG SAEEIHTITR KGFSKEQPNA DATA SEQUENCE AKLLSQFKWT QDEMGEIMIK VEEGEKPAKV AAEYVNKHKD QIAEWTKGVQ DATA SEQUENCE KVKGDKINLA YVAWDSEIAS TNVIGKVLED LGYEVTLTQV EAGPMWTAIA DATA SEQUENCE TGSADASLSA WLPNTHKAYA AKYKGKYDDI GTSMTGVKMG LVVPQYMKNV DATA SEQUENCE NSIEDLKK 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.375 175.510 -0.226 0.000 1.280 15 N CA 0.000 52.969 53.050 -0.134 0.000 0.885 15 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 16 K N 1.036 121.214 120.400 -0.370 0.000 2.227 16 K HA 0.453 4.774 4.320 0.001 0.000 0.280 16 K C -0.419 176.025 176.600 -0.260 0.000 1.041 16 K CA 0.184 56.037 56.287 -0.724 0.000 0.905 16 K CB 1.414 32.965 32.500 -1.582 0.000 1.068 16 K HN 0.023 nan 8.250 nan 0.000 0.470 17 T N 3.152 117.720 114.554 0.023 0.000 3.011 17 T HA 0.283 4.634 4.350 0.001 0.000 0.303 17 T C -0.980 173.937 174.700 0.362 0.000 0.997 17 T CA -0.610 61.628 62.100 0.230 0.000 1.007 17 T CB 0.684 69.602 68.868 0.082 0.000 1.017 17 T HN 0.537 nan 8.240 nan 0.000 0.443 18 I N 5.306 126.058 120.570 0.302 0.000 2.328 18 I HA 0.608 4.779 4.170 0.001 0.000 0.287 18 I C -0.368 175.802 176.117 0.088 0.000 1.012 18 I CA -1.151 60.235 61.300 0.144 0.000 1.195 18 I CB 0.363 38.391 38.000 0.046 0.000 1.350 18 I HN 0.728 nan 8.210 nan 0.000 0.464 19 I N 8.039 128.640 120.570 0.052 0.000 2.416 19 I HA 0.612 4.783 4.170 0.001 0.000 0.288 19 I C 0.328 176.464 176.117 0.033 0.000 1.051 19 I CA 0.453 61.776 61.300 0.038 0.000 1.375 19 I CB 0.549 38.560 38.000 0.018 0.000 1.407 19 I HN 0.697 nan 8.210 nan 0.000 0.516 20 G N 6.702 115.539 108.800 0.063 0.000 3.209 20 G HA2 0.638 4.598 3.960 0.001 0.000 0.236 20 G HA3 0.638 4.598 3.960 0.001 0.000 0.236 20 G C -0.586 174.394 174.900 0.134 0.000 1.329 20 G CA -0.703 44.453 45.100 0.093 0.000 1.015 20 G HN 0.858 nan 8.290 nan 0.000 0.571 21 I N -2.731 117.947 120.570 0.181 0.000 3.786 21 I HA 0.499 4.670 4.170 0.001 0.000 0.267 21 I C -0.431 175.809 176.117 0.206 0.000 1.209 21 I CA -1.147 60.298 61.300 0.241 0.000 1.157 21 I CB 1.291 39.520 38.000 0.382 0.000 1.399 21 I HN 0.513 nan 8.210 nan 0.000 0.502 22 D N 0.869 121.417 120.400 0.246 0.000 2.601 22 D HA -0.054 4.587 4.640 0.001 0.000 0.229 22 D C -2.130 174.280 176.300 0.182 0.000 1.140 22 D CA -0.713 53.404 54.000 0.196 0.000 0.862 22 D CB 0.433 41.350 40.800 0.195 0.000 1.192 22 D HN 0.339 nan 8.370 nan 0.000 0.480 23 P HA 0.061 nan 4.420 nan 0.000 0.230 23 P C 1.517 178.901 177.300 0.140 0.000 1.168 23 P CA 0.787 63.957 63.100 0.118 0.000 0.793 23 P CB 0.066 31.819 31.700 0.087 0.000 0.851 24 G N 0.227 109.128 108.800 0.169 0.000 2.679 24 G HA2 -0.089 3.872 3.960 0.001 0.000 0.212 24 G HA3 -0.089 3.872 3.960 0.001 0.000 0.212 24 G C 0.639 175.744 174.900 0.343 0.000 1.137 24 G CA 0.240 45.479 45.100 0.232 0.000 0.787 24 G HN 0.442 nan 8.290 nan 0.000 0.534 25 S N -0.570 115.322 115.700 0.321 0.000 2.580 25 S HA 0.476 4.947 4.470 0.001 0.000 0.274 25 S C 1.639 176.330 174.600 0.152 0.000 1.329 25 S CA 0.183 58.590 58.200 0.345 0.000 1.036 25 S CB 1.727 65.094 63.200 0.278 0.000 0.919 25 S HN 0.157 nan 8.310 nan 0.000 0.515 26 G N 1.431 110.281 108.800 0.084 0.000 2.402 26 G HA2 -0.120 3.841 3.960 0.001 0.000 0.216 26 G HA3 -0.120 3.841 3.960 0.001 0.000 0.216 26 G C 1.164 176.008 174.900 -0.094 0.000 1.162 26 G CA 0.619 45.701 45.100 -0.030 0.000 0.777 26 G HN 0.853 nan 8.290 nan 0.000 0.539 27 I N -0.431 120.014 120.570 -0.209 0.000 2.756 27 I HA 0.003 4.174 4.170 0.001 0.000 0.262 27 I C 2.340 178.469 176.117 0.020 0.000 1.225 27 I CA 0.899 62.135 61.300 -0.107 0.000 1.472 27 I CB 0.124 37.958 38.000 -0.277 0.000 1.094 27 I HN 0.196 nan 8.210 nan 0.000 0.454 28 M N 0.088 119.692 119.600 0.006 0.000 2.388 28 M HA -0.083 4.397 4.480 0.001 0.000 0.265 28 M C 2.305 178.632 176.300 0.044 0.000 1.088 28 M CA 1.633 56.965 55.300 0.052 0.000 1.134 28 M CB -0.126 32.520 32.600 0.077 0.000 1.384 28 M HN 0.355 nan 8.290 nan 0.000 0.447 29 S N -0.815 114.899 115.700 0.022 0.000 2.388 29 S HA 0.011 4.481 4.470 0.001 0.000 0.223 29 S C 1.855 176.442 174.600 -0.022 0.000 1.034 29 S CA 0.570 58.766 58.200 -0.007 0.000 0.963 29 S CB -0.871 62.304 63.200 -0.041 0.000 0.827 29 S HN 0.502 nan 8.310 nan 0.000 0.481 30 L N 1.396 122.615 121.223 -0.006 0.000 2.275 30 L HA -0.032 4.308 4.340 0.001 0.000 0.215 30 L C 2.552 179.363 176.870 -0.098 0.000 1.119 30 L CA 1.202 56.010 54.840 -0.052 0.000 0.790 30 L CB -0.855 41.218 42.059 0.023 0.000 0.919 30 L HN 0.395 nan 8.230 nan 0.000 0.443 31 T N -1.096 113.497 114.554 0.065 0.000 2.951 31 T HA -0.122 4.229 4.350 0.001 0.000 0.268 31 T C 1.344 176.039 174.700 -0.009 0.000 1.073 31 T CA 0.953 63.098 62.100 0.075 0.000 1.134 31 T CB -0.114 68.837 68.868 0.137 0.000 0.884 31 T HN 0.360 nan 8.240 nan 0.000 0.479 32 D N 1.269 121.661 120.400 -0.013 0.000 2.117 32 D HA -0.059 4.581 4.640 0.001 0.000 0.198 32 D C 2.047 178.319 176.300 -0.046 0.000 0.982 32 D CA 0.969 54.957 54.000 -0.019 0.000 0.828 32 D CB -0.111 40.681 40.800 -0.014 0.000 0.967 32 D HN 0.323 nan 8.370 nan 0.000 0.464 33 K N 0.560 120.910 120.400 -0.083 0.000 2.228 33 K HA 0.031 4.352 4.320 0.001 0.000 0.202 33 K C 1.950 178.481 176.600 -0.115 0.000 1.051 33 K CA 0.593 56.819 56.287 -0.102 0.000 0.960 33 K CB 0.177 32.602 32.500 -0.124 0.000 0.743 33 K HN -0.018 nan 8.250 nan 0.000 0.458 34 A N 1.076 123.793 122.820 -0.172 0.000 1.872 34 A HA -0.122 4.199 4.320 0.001 0.000 0.214 34 A C 2.049 179.649 177.584 0.028 0.000 1.187 34 A CA 1.182 53.141 52.037 -0.129 0.000 0.614 34 A CB -0.365 18.434 19.000 -0.334 0.000 0.826 34 A HN 0.242 nan 8.150 nan 0.000 0.442 35 M N -1.050 118.534 119.600 -0.027 0.000 2.213 35 M HA -0.168 4.312 4.480 0.001 0.000 0.263 35 M C 2.109 178.425 176.300 0.027 0.000 1.062 35 M CA 1.635 56.927 55.300 -0.014 0.000 1.105 35 M CB -0.238 32.355 32.600 -0.013 0.000 1.385 35 M HN 0.308 nan 8.290 nan 0.000 0.417 36 K N 0.327 120.732 120.400 0.009 0.000 2.007 36 K HA -0.111 4.210 4.320 0.001 0.000 0.206 36 K C 1.453 178.041 176.600 -0.020 0.000 1.047 36 K CA 1.340 57.625 56.287 -0.004 0.000 0.937 36 K CB -0.057 32.428 32.500 -0.026 0.000 0.718 36 K HN 0.141 nan 8.250 nan 0.000 0.438 37 D N -0.576 119.800 120.400 -0.039 0.000 2.221 37 D HA -0.167 4.474 4.640 0.001 0.000 0.204 37 D C 0.769 176.896 176.300 -0.289 0.000 0.982 37 D CA 1.358 55.255 54.000 -0.171 0.000 0.857 37 D CB 0.029 40.694 40.800 -0.226 0.000 0.934 37 D HN 0.308 nan 8.370 nan 0.000 0.475 38 Y N 0.126 120.382 120.300 -0.073 0.000 2.584 38 Y HA 0.130 4.681 4.550 0.001 0.000 0.254 38 Y C 0.130 176.007 175.900 -0.039 0.000 1.177 38 Y CA -0.381 57.681 58.100 -0.062 0.000 1.216 38 Y CB 0.380 38.787 38.460 -0.088 0.000 1.172 38 Y HN -0.199 nan 8.280 nan 0.000 0.529 39 D N 0.043 120.490 120.400 0.078 0.000 2.981 39 D HA -0.195 4.446 4.640 0.001 0.000 0.223 39 D C -0.312 176.055 176.300 0.112 0.000 1.151 39 D CA 0.628 54.670 54.000 0.070 0.000 0.827 39 D CB -1.419 39.413 40.800 0.055 0.000 1.101 39 D HN 0.367 nan 8.370 nan 0.000 0.426 40 L N 0.444 121.728 121.223 0.101 0.000 2.583 40 L HA 0.189 4.529 4.340 0.001 0.000 0.239 40 L C 1.170 178.204 176.870 0.274 0.000 1.347 40 L CA 0.020 54.947 54.840 0.144 0.000 1.246 40 L CB -0.476 41.455 42.059 -0.213 0.000 1.496 40 L HN -0.095 nan 8.230 nan 0.000 0.413 41 N N 0.104 118.949 118.700 0.240 0.000 2.236 41 N HA -0.051 4.689 4.740 0.001 0.000 0.196 41 N C 0.643 176.246 175.510 0.155 0.000 1.114 41 N CA 0.070 53.225 53.050 0.174 0.000 0.859 41 N CB 0.397 38.944 38.487 0.099 0.000 0.982 41 N HN 0.429 nan 8.380 nan 0.000 0.493 42 D N -0.848 119.657 120.400 0.174 0.000 2.587 42 D HA 0.014 4.654 4.640 0.001 0.000 0.233 42 D C -0.466 175.789 176.300 -0.075 0.000 1.213 42 D CA -0.380 53.638 54.000 0.029 0.000 0.827 42 D CB -0.439 40.336 40.800 -0.041 0.000 1.006 42 D HN 0.098 nan 8.370 nan 0.000 0.490 43 W N 0.152 121.458 121.300 0.010 0.000 2.762 43 W HA 0.538 5.198 4.660 0.001 0.000 0.355 43 W C -0.172 176.353 176.519 0.010 0.000 1.124 43 W CA -0.574 56.776 57.345 0.009 0.000 1.141 43 W CB 1.795 31.261 29.460 0.011 0.000 1.432 43 W HN -0.321 nan 8.180 nan 0.000 0.586 44 T N 2.461 117.196 114.554 0.301 0.000 2.928 44 T HA 0.346 4.697 4.350 0.001 0.000 0.296 44 T C -1.502 173.306 174.700 0.181 0.000 1.000 44 T CA -0.663 61.543 62.100 0.177 0.000 0.989 44 T CB 1.200 70.125 68.868 0.094 0.000 1.005 44 T HN 0.250 nan 8.240 nan 0.000 0.442 45 L N 4.997 126.298 121.223 0.131 0.000 2.282 45 L HA 0.436 4.777 4.340 0.001 0.000 0.287 45 L C -0.399 176.522 176.870 0.085 0.000 1.075 45 L CA -0.551 54.351 54.840 0.103 0.000 0.839 45 L CB -0.245 41.862 42.059 0.081 0.000 1.219 45 L HN 0.569 nan 8.230 nan 0.000 0.434 46 I N 4.075 124.694 120.570 0.082 0.000 2.517 46 I HA 0.080 4.250 4.170 0.001 0.000 0.285 46 I C 0.349 176.508 176.117 0.070 0.000 1.106 46 I CA 0.282 61.623 61.300 0.069 0.000 1.402 46 I CB 0.512 38.549 38.000 0.062 0.000 1.399 46 I HN 0.632 nan 8.210 nan 0.000 0.535 47 S N 6.277 122.018 115.700 0.068 0.000 2.452 47 S HA 0.710 5.181 4.470 0.001 0.000 0.284 47 S C 0.392 175.038 174.600 0.077 0.000 1.171 47 S CA -0.601 57.644 58.200 0.076 0.000 1.064 47 S CB 1.748 64.989 63.200 0.070 0.000 0.967 47 S HN 0.809 nan 8.310 nan 0.000 0.484 48 A N 3.209 126.085 122.820 0.093 0.000 3.827 48 A HA 0.928 5.248 4.320 0.001 0.000 0.199 48 A C -0.045 177.607 177.584 0.114 0.000 0.867 48 A CA -0.597 51.496 52.037 0.094 0.000 0.776 48 A CB 0.481 19.536 19.000 0.091 0.000 1.446 48 A HN 0.608 nan 8.150 nan 0.000 0.768 49 S N -1.291 114.485 115.700 0.126 0.000 2.759 49 S HA 0.504 4.975 4.470 0.001 0.000 0.310 49 S C 1.144 175.873 174.600 0.215 0.000 1.123 49 S CA 0.078 58.370 58.200 0.154 0.000 0.959 49 S CB 1.660 64.932 63.200 0.121 0.000 1.172 49 S HN 0.588 nan 8.310 nan 0.000 0.539 50 S N 1.369 117.237 115.700 0.279 0.000 2.368 50 S HA -0.072 4.399 4.470 0.001 0.000 0.224 50 S C 2.085 176.860 174.600 0.290 0.000 1.029 50 S CA 1.140 59.564 58.200 0.373 0.000 0.988 50 S CB -0.554 62.946 63.200 0.500 0.000 0.838 50 S HN 0.738 nan 8.310 nan 0.000 0.462 51 A N 1.591 124.555 122.820 0.240 0.000 1.933 51 A HA 0.130 4.451 4.320 0.001 0.000 0.218 51 A C 2.326 180.013 177.584 0.171 0.000 1.175 51 A CA 1.665 53.829 52.037 0.212 0.000 0.628 51 A CB -0.984 18.114 19.000 0.163 0.000 0.814 51 A HN 0.512 nan 8.150 nan 0.000 0.444 52 A N -0.920 121.984 122.820 0.139 0.000 1.929 52 A HA -0.040 4.281 4.320 0.001 0.000 0.216 52 A C 2.189 179.826 177.584 0.088 0.000 1.176 52 A CA 1.691 53.790 52.037 0.105 0.000 0.628 52 A CB -0.501 18.553 19.000 0.090 0.000 0.816 52 A HN 0.527 nan 8.150 nan 0.000 0.444 53 M N 0.867 120.523 119.600 0.093 0.000 2.084 53 M HA -0.167 4.314 4.480 0.001 0.000 0.259 53 M C 2.321 178.614 176.300 -0.012 0.000 1.072 53 M CA 2.815 58.137 55.300 0.036 0.000 1.107 53 M CB -1.133 31.489 32.600 0.038 0.000 1.299 53 M HN 0.590 nan 8.290 nan 0.000 0.413 54 T N -1.235 113.332 114.554 0.022 0.000 2.962 54 T HA 0.082 4.432 4.350 0.001 0.000 0.270 54 T C 1.852 176.622 174.700 0.117 0.000 1.088 54 T CA 1.179 63.291 62.100 0.019 0.000 1.127 54 T CB -0.726 68.249 68.868 0.177 0.000 0.883 54 T HN 0.446 nan 8.240 nan 0.000 0.493 55 A N 1.660 124.560 122.820 0.134 0.000 1.933 55 A HA -0.012 4.308 4.320 0.001 0.000 0.218 55 A C 2.576 180.200 177.584 0.067 0.000 1.175 55 A CA 1.963 54.072 52.037 0.119 0.000 0.628 55 A CB -1.273 17.791 19.000 0.107 0.000 0.814 55 A HN 0.571 nan 8.150 nan 0.000 0.444 56 T N -0.066 114.508 114.554 0.033 0.000 2.896 56 T HA -0.050 4.301 4.350 0.001 0.000 0.263 56 T C 1.835 176.514 174.700 -0.035 0.000 1.050 56 T CA 1.183 63.287 62.100 0.006 0.000 1.140 56 T CB -0.335 68.535 68.868 0.003 0.000 0.877 56 T HN 0.355 nan 8.240 nan 0.000 0.457 57 L N 1.969 123.136 121.223 -0.094 0.000 2.042 57 L HA -0.075 4.265 4.340 0.001 0.000 0.210 57 L C 2.362 179.100 176.870 -0.220 0.000 1.076 57 L CA 1.932 56.644 54.840 -0.213 0.000 0.749 57 L CB -0.534 41.304 42.059 -0.368 0.000 0.893 57 L HN 0.093 nan 8.230 nan 0.000 0.432 58 K N 0.300 120.645 120.400 -0.092 0.000 2.009 58 K HA -0.268 4.052 4.320 0.001 0.000 0.210 58 K C 1.684 178.325 176.600 0.067 0.000 1.049 58 K CA 1.865 58.186 56.287 0.057 0.000 0.929 58 K CB -0.355 32.252 32.500 0.178 0.000 0.714 58 K HN 0.304 nan 8.250 nan 0.000 0.440 59 K N 0.677 121.107 120.400 0.049 0.000 3.225 59 K HA 0.024 4.344 4.320 0.001 0.000 0.282 59 K C -0.141 176.475 176.600 0.028 0.000 1.060 59 K CA 0.093 56.407 56.287 0.045 0.000 1.186 59 K CB 0.192 32.716 32.500 0.040 0.000 1.214 59 K HN 0.127 nan 8.250 nan 0.000 0.428 60 S N -1.103 114.615 115.700 0.031 0.000 3.330 60 S HA -0.010 4.461 4.470 0.001 0.000 0.259 60 S C 0.860 175.512 174.600 0.087 0.000 1.095 60 S CA -0.454 57.770 58.200 0.039 0.000 0.841 60 S CB -0.383 62.826 63.200 0.016 0.000 0.890 60 S HN 0.549 nan 8.310 nan 0.000 0.446 61 Y N 2.889 123.167 120.300 -0.037 0.000 2.200 61 Y HA -0.059 4.492 4.550 0.001 0.000 0.290 61 Y C 1.338 177.279 175.900 0.068 0.000 1.137 61 Y CA 1.735 59.863 58.100 0.047 0.000 1.163 61 Y CB 0.022 38.388 38.460 -0.155 0.000 0.988 61 Y HN 0.134 nan 8.280 nan 0.000 0.518 62 D N -0.023 120.566 120.400 0.315 0.000 2.378 62 D HA -0.036 4.605 4.640 0.001 0.000 0.227 62 D C 1.339 177.660 176.300 0.034 0.000 1.012 62 D CA 0.800 54.928 54.000 0.213 0.000 0.905 62 D CB -0.093 40.849 40.800 0.237 0.000 0.895 62 D HN 0.370 nan 8.370 nan 0.000 0.532 63 R N 0.339 120.832 120.500 -0.012 0.000 2.393 63 R HA 0.121 4.462 4.340 0.001 0.000 0.244 63 R C 0.126 176.324 176.300 -0.170 0.000 0.920 63 R CA -0.264 55.798 56.100 -0.064 0.000 1.076 63 R CB 0.414 30.700 30.300 -0.023 0.000 1.119 63 R HN -0.206 nan 8.270 nan 0.000 0.524 64 K N 1.509 121.708 120.400 -0.336 0.000 3.177 64 K HA -0.222 4.099 4.320 0.001 0.000 0.266 64 K C -0.894 175.483 176.600 -0.371 0.000 0.937 64 K CA 1.132 56.960 56.287 -0.765 0.000 0.702 64 K CB -1.137 30.883 32.500 -0.799 0.000 1.365 64 K HN 0.331 nan 8.250 nan 0.000 0.466 65 K N 0.924 121.315 120.400 -0.014 0.000 2.123 65 K HA 0.340 4.660 4.320 0.001 0.000 0.259 65 K C -2.179 174.547 176.600 0.209 0.000 0.960 65 K CA -1.868 54.474 56.287 0.091 0.000 0.872 65 K CB 1.275 33.796 32.500 0.036 0.000 1.079 65 K HN -0.056 nan 8.250 nan 0.000 0.440 66 P HA 0.259 nan 4.420 nan 0.000 0.281 66 P C -0.870 176.441 177.300 0.017 0.000 1.252 66 P CA -0.062 63.073 63.100 0.058 0.000 0.778 66 P CB 0.788 32.519 31.700 0.051 0.000 0.895 67 I N 3.043 123.594 120.570 -0.032 0.000 2.775 67 I HA 0.379 4.550 4.170 0.001 0.000 0.295 67 I C -1.464 174.620 176.117 -0.056 0.000 1.287 67 I CA -1.248 60.034 61.300 -0.030 0.000 1.029 67 I CB 1.972 39.940 38.000 -0.053 0.000 1.282 67 I HN 0.085 nan 8.210 nan 0.000 0.426 68 I N 7.832 128.397 120.570 -0.009 0.000 2.382 68 I HA 0.451 4.621 4.170 0.001 0.000 0.286 68 I C -0.265 175.813 176.117 -0.064 0.000 1.002 68 I CA -0.212 61.060 61.300 -0.046 0.000 1.135 68 I CB 1.448 39.444 38.000 -0.007 0.000 1.288 68 I HN 0.330 nan 8.210 nan 0.000 0.448 69 I N 1.625 122.115 120.570 -0.132 0.000 2.797 69 I HA 0.672 4.842 4.170 0.001 0.000 0.307 69 I C 0.201 176.235 176.117 -0.138 0.000 1.033 69 I CA -0.655 60.558 61.300 -0.144 0.000 1.071 69 I CB 2.215 40.072 38.000 -0.237 0.000 1.255 69 I HN 0.548 nan 8.210 nan 0.000 0.445 70 T N 1.466 115.969 114.554 -0.085 0.000 2.855 70 T HA 0.576 4.927 4.350 0.001 0.000 0.290 70 T C 0.323 174.972 174.700 -0.084 0.000 0.941 70 T CA -0.486 61.595 62.100 -0.032 0.000 1.030 70 T CB -0.189 68.725 68.868 0.078 0.000 0.935 70 T HN 0.953 nan 8.240 nan 0.000 0.564 71 G N 2.637 111.341 108.800 -0.159 0.000 2.511 71 G HA2 0.707 4.667 3.960 0.001 0.000 0.316 71 G HA3 0.707 4.667 3.960 0.001 0.000 0.316 71 G C -1.202 173.734 174.900 0.060 0.000 1.210 71 G CA -1.439 43.467 45.100 -0.322 0.000 0.969 71 G HN 0.987 nan 8.290 nan 0.000 0.492 72 W N -0.724 120.572 121.300 -0.008 0.000 3.818 72 W HA 0.528 5.188 4.660 0.001 0.000 0.283 72 W C -0.378 176.274 176.519 0.223 0.000 1.265 72 W CA -1.170 56.239 57.345 0.108 0.000 1.226 72 W CB 0.014 29.399 29.460 -0.125 0.000 1.281 72 W HN 0.752 nan 8.180 nan 0.000 0.539 73 T N 1.898 116.716 114.554 0.440 0.000 2.817 73 T HA 0.675 5.026 4.350 0.001 0.000 0.293 73 T C -2.311 172.619 174.700 0.383 0.000 0.964 73 T CA -1.796 60.436 62.100 0.219 0.000 1.085 73 T CB 1.494 70.345 68.868 -0.028 0.000 0.921 73 T HN 0.389 nan 8.240 nan 0.000 0.502 74 P HA 0.412 nan 4.420 nan 0.000 0.286 74 P C -0.951 176.516 177.300 0.279 0.000 1.261 74 P CA -0.400 62.803 63.100 0.172 0.000 0.821 74 P CB 0.972 32.694 31.700 0.037 0.000 1.013 75 H N 2.089 121.194 119.070 0.058 0.000 3.037 75 H HA 0.136 4.692 4.556 0.001 0.000 0.355 75 H C 0.412 175.745 175.328 0.009 0.000 1.263 75 H CA -0.536 55.479 56.048 -0.055 0.000 1.129 75 H CB 1.489 31.008 29.762 -0.405 0.000 1.861 75 H HN 0.575 nan 8.280 nan 0.000 0.546 76 W N 2.698 124.043 121.300 0.076 0.000 2.699 76 W HA 0.000 4.661 4.660 0.001 0.000 0.249 76 W C 0.898 177.516 176.519 0.166 0.000 1.280 76 W CA 0.023 57.428 57.345 0.099 0.000 1.345 76 W CB -0.622 28.849 29.460 0.018 0.000 1.128 76 W HN 0.447 nan 8.180 nan 0.000 0.642 77 M N 0.630 120.098 119.600 -0.220 0.000 2.082 77 M HA -0.205 4.276 4.480 0.001 0.000 0.258 77 M C 1.796 178.002 176.300 -0.155 0.000 1.069 77 M CA 2.169 57.249 55.300 -0.366 0.000 1.102 77 M CB -0.768 31.409 32.600 -0.705 0.000 1.336 77 M HN -0.140 nan 8.290 nan 0.000 0.404 78 F N -0.403 119.472 119.950 -0.125 0.000 2.641 78 F HA -0.119 4.408 4.527 0.001 0.000 0.298 78 F C 2.184 177.959 175.800 -0.042 0.000 1.146 78 F CA 0.641 58.587 58.000 -0.091 0.000 1.464 78 F CB -0.215 38.731 39.000 -0.091 0.000 1.101 78 F HN 0.124 nan 8.300 nan 0.000 0.585 79 S N -0.711 115.066 115.700 0.129 0.000 2.438 79 S HA -0.011 4.460 4.470 0.001 0.000 0.220 79 S C 1.843 176.413 174.600 -0.051 0.000 1.045 79 S CA 0.013 58.255 58.200 0.069 0.000 0.940 79 S CB -0.174 63.093 63.200 0.111 0.000 0.863 79 S HN 0.111 nan 8.310 nan 0.000 0.539 80 R N 0.496 120.933 120.500 -0.106 0.000 2.189 80 R HA 0.092 4.433 4.340 0.001 0.000 0.223 80 R C -0.841 174.891 176.300 -0.946 0.000 1.092 80 R CA 1.013 56.827 56.100 -0.477 0.000 0.989 80 R CB -0.111 29.920 30.300 -0.447 0.000 0.876 80 R HN 0.398 nan 8.270 nan 0.000 0.457 81 Y N -1.219 118.925 120.300 -0.259 0.000 2.534 81 Y HA 0.370 4.921 4.550 0.001 0.000 0.345 81 Y C -0.601 175.118 175.900 -0.302 0.000 1.031 81 Y CA -1.443 56.350 58.100 -0.512 0.000 1.022 81 Y CB 1.546 39.543 38.460 -0.773 0.000 1.292 81 Y HN -0.307 nan 8.280 nan 0.000 0.459 82 K N 3.922 124.340 120.400 0.030 0.000 2.338 82 K HA 0.524 4.845 4.320 0.001 0.000 0.290 82 K C -1.108 175.486 176.600 -0.010 0.000 1.069 82 K CA 0.103 56.438 56.287 0.079 0.000 0.941 82 K CB 0.191 32.810 32.500 0.200 0.000 1.023 82 K HN 0.472 nan 8.250 nan 0.000 0.477 83 L N 2.888 123.987 121.223 -0.206 0.000 2.327 83 L HA 0.566 4.907 4.340 0.001 0.000 0.258 83 L C -0.628 176.073 176.870 -0.282 0.000 1.024 83 L CA -1.161 53.435 54.840 -0.406 0.000 0.825 83 L CB 2.080 43.617 42.059 -0.870 0.000 1.386 83 L HN 0.560 nan 8.230 nan 0.000 0.417 84 K N -0.118 120.121 120.400 -0.269 0.000 2.508 84 K HA 0.495 4.815 4.320 0.001 0.000 0.260 84 K C -1.879 174.640 176.600 -0.135 0.000 0.949 84 K CA -0.914 55.312 56.287 -0.101 0.000 0.834 84 K CB 1.854 34.332 32.500 -0.037 0.000 1.365 84 K HN 0.225 nan 8.250 nan 0.000 0.437 85 Y N 1.958 122.287 120.300 0.048 0.000 2.393 85 Y HA 0.212 4.763 4.550 0.001 0.000 0.338 85 Y C 0.297 176.177 175.900 -0.033 0.000 1.029 85 Y CA -0.564 57.538 58.100 0.004 0.000 1.239 85 Y CB 0.797 39.272 38.460 0.025 0.000 1.170 85 Y HN 0.360 nan 8.280 nan 0.000 0.515 86 L N 5.359 126.645 121.223 0.105 0.000 2.500 86 L HA 0.021 4.361 4.340 0.001 0.000 0.272 86 L C 0.088 176.971 176.870 0.022 0.000 1.149 86 L CA -0.281 54.569 54.840 0.018 0.000 0.897 86 L CB -0.035 41.989 42.059 -0.059 0.000 1.178 86 L HN 0.550 nan 8.230 nan 0.000 0.473 87 D N 2.595 123.006 120.400 0.018 0.000 2.571 87 D HA -0.087 4.553 4.640 0.001 0.000 0.231 87 D C 0.036 176.334 176.300 -0.004 0.000 1.133 87 D CA 0.601 54.613 54.000 0.019 0.000 0.862 87 D CB 0.768 41.586 40.800 0.030 0.000 1.179 87 D HN 0.388 nan 8.370 nan 0.000 0.474 88 D N 2.448 122.866 120.400 0.030 0.000 2.485 88 D HA 0.146 4.787 4.640 0.001 0.000 0.256 88 D C -1.560 174.828 176.300 0.146 0.000 1.141 88 D CA -1.956 52.097 54.000 0.088 0.000 0.942 88 D CB 1.071 41.942 40.800 0.119 0.000 1.003 88 D HN 0.048 nan 8.370 nan 0.000 0.507 89 P HA -0.107 nan 4.420 nan 0.000 0.217 89 P C 0.942 178.298 177.300 0.093 0.000 1.150 89 P CA 0.732 63.903 63.100 0.119 0.000 0.832 89 P CB 0.525 32.294 31.700 0.115 0.000 0.787 90 K N -0.577 119.900 120.400 0.129 0.000 2.439 90 K HA -0.019 4.302 4.320 0.001 0.000 0.197 90 K C 0.347 176.959 176.600 0.019 0.000 1.041 90 K CA 0.123 56.403 56.287 -0.011 0.000 0.970 90 K CB -0.267 32.077 32.500 -0.259 0.000 0.773 90 K HN 0.167 nan 8.250 nan 0.000 0.479 91 Q N 0.160 120.010 119.800 0.084 0.000 2.453 91 Q HA -0.177 4.164 4.340 0.001 0.000 0.350 91 Q C 0.052 176.058 176.000 0.010 0.000 1.447 91 Q CA -0.023 55.812 55.803 0.053 0.000 0.968 91 Q CB -1.310 27.441 28.738 0.022 0.000 1.175 91 Q HN 0.169 nan 8.270 nan 0.000 0.354 92 S N -0.659 115.041 115.700 0.001 0.000 2.470 92 S HA -0.019 4.451 4.470 0.001 0.000 0.225 92 S C 0.668 175.076 174.600 -0.319 0.000 1.006 92 S CA 0.652 58.747 58.200 -0.175 0.000 0.934 92 S CB 0.141 63.207 63.200 -0.224 0.000 0.778 92 S HN 0.536 nan 8.310 nan 0.000 0.517 93 Y N 1.597 121.894 120.300 -0.005 0.000 2.458 93 Y HA 0.384 4.934 4.550 0.001 0.000 0.256 93 Y C 1.544 177.423 175.900 -0.034 0.000 1.159 93 Y CA -0.156 57.922 58.100 -0.036 0.000 1.261 93 Y CB -0.322 38.102 38.460 -0.060 0.000 1.119 93 Y HN 0.278 nan 8.280 nan 0.000 0.524 94 G N 0.466 109.310 108.800 0.074 0.000 2.804 94 G HA2 -0.106 3.855 3.960 0.001 0.000 0.230 94 G HA3 -0.106 3.855 3.960 0.001 0.000 0.230 94 G C -0.224 174.702 174.900 0.043 0.000 1.386 94 G CA -0.017 45.109 45.100 0.044 0.000 0.875 94 G HN 0.388 nan 8.290 nan 0.000 0.557 95 S N -1.665 114.052 115.700 0.028 0.000 2.720 95 S HA 0.848 5.318 4.470 0.001 0.000 0.287 95 S C 0.729 175.343 174.600 0.024 0.000 1.168 95 S CA 1.154 59.364 58.200 0.017 0.000 0.832 95 S CB 1.009 64.212 63.200 0.005 0.000 1.166 95 S HN 2.775 nan 8.310 nan 0.000 0.493 96 A N 1.095 123.925 122.820 0.017 0.000 2.791 96 A HA -0.139 4.181 4.320 0.001 0.000 0.292 96 A C -0.099 177.511 177.584 0.043 0.000 1.487 96 A CA 1.472 53.523 52.037 0.023 0.000 0.760 96 A CB -2.270 16.746 19.000 0.027 0.000 1.031 96 A HN 0.732 nan 8.150 nan 0.000 0.503 97 E N 0.249 120.475 120.200 0.043 0.000 2.283 97 E HA 0.607 4.958 4.350 0.001 0.000 0.278 97 E C 0.243 176.861 176.600 0.031 0.000 1.027 97 E CA 0.037 56.482 56.400 0.075 0.000 0.843 97 E CB 0.503 30.267 29.700 0.106 0.000 1.062 97 E HN 0.600 nan 8.360 nan 0.000 0.401 98 E N 2.388 122.612 120.200 0.040 0.000 2.378 98 E HA 0.504 4.855 4.350 0.001 0.000 0.265 98 E C -0.903 175.555 176.600 -0.237 0.000 0.932 98 E CA -1.063 55.269 56.400 -0.113 0.000 0.795 98 E CB 2.117 31.757 29.700 -0.101 0.000 1.296 98 E HN 0.482 nan 8.360 nan 0.000 0.438 99 I N 1.453 121.739 120.570 -0.473 0.000 2.418 99 I HA 0.310 4.480 4.170 0.001 0.000 0.287 99 I C -1.033 174.879 176.117 -0.341 0.000 1.008 99 I CA -0.430 60.551 61.300 -0.532 0.000 1.104 99 I CB 0.511 37.947 38.000 -0.940 0.000 1.264 99 I HN 0.513 nan 8.210 nan 0.000 0.438 100 H N 4.478 123.506 119.070 -0.071 0.000 2.567 100 H HA 0.383 4.940 4.556 0.001 0.000 0.345 100 H C -0.655 174.683 175.328 0.016 0.000 1.169 100 H CA -0.727 55.322 56.048 0.002 0.000 1.227 100 H CB 2.170 31.973 29.762 0.068 0.000 1.607 100 H HN 0.433 nan 8.280 nan 0.000 0.534 101 T N 3.568 118.204 114.554 0.136 0.000 2.767 101 T HA 0.415 4.765 4.350 0.001 0.000 0.284 101 T C 0.240 174.985 174.700 0.075 0.000 0.973 101 T CA -0.572 61.576 62.100 0.079 0.000 0.996 101 T CB -0.105 68.805 68.868 0.069 0.000 0.927 101 T HN 0.411 nan 8.240 nan 0.000 0.456 102 I N 0.546 121.113 120.570 -0.005 0.000 2.730 102 I HA 0.853 5.024 4.170 0.001 0.000 0.298 102 I C 0.022 176.099 176.117 -0.068 0.000 1.089 102 I CA -0.866 60.431 61.300 -0.004 0.000 1.041 102 I CB 2.338 40.274 38.000 -0.106 0.000 1.235 102 I HN 0.564 nan 8.210 nan 0.000 0.423 103 T N 0.946 115.498 114.554 -0.004 0.000 2.926 103 T HA 0.565 4.915 4.350 0.001 0.000 0.289 103 T C -0.109 174.558 174.700 -0.055 0.000 1.054 103 T CA -0.989 61.056 62.100 -0.092 0.000 1.015 103 T CB 1.513 70.395 68.868 0.022 0.000 1.167 103 T HN 1.018 nan 8.240 nan 0.000 0.526 104 R N 0.795 121.198 120.500 -0.161 0.000 2.698 104 R HA 0.148 4.489 4.340 0.001 0.000 0.266 104 R C -0.164 176.174 176.300 0.063 0.000 1.026 104 R CA -0.369 55.692 56.100 -0.066 0.000 1.102 104 R CB 0.287 30.513 30.300 -0.124 0.000 0.978 104 R HN 0.652 nan 8.270 nan 0.000 0.436 105 K N 2.311 122.751 120.400 0.066 0.000 2.368 105 K HA 0.170 4.491 4.320 0.001 0.000 0.282 105 K C 0.374 177.028 176.600 0.091 0.000 1.035 105 K CA 1.173 57.505 56.287 0.075 0.000 0.973 105 K CB 0.729 33.258 32.500 0.049 0.000 0.957 105 K HN 0.778 nan 8.250 nan 0.000 0.474 106 G N 3.672 112.527 108.800 0.093 0.000 2.137 106 G HA2 -0.282 3.678 3.960 0.001 0.000 0.237 106 G HA3 -0.282 3.678 3.960 0.001 0.000 0.237 106 G C 0.269 175.244 174.900 0.125 0.000 1.002 106 G CA 0.320 45.469 45.100 0.082 0.000 0.702 106 G HN 0.636 nan 8.290 nan 0.000 0.515 107 F N 1.065 121.014 119.950 -0.002 0.000 2.619 107 F HA 0.324 4.852 4.527 0.001 0.000 0.293 107 F C 2.169 177.969 175.800 -0.000 0.000 1.119 107 F CA 1.426 59.424 58.000 -0.003 0.000 1.445 107 F CB 0.227 39.221 39.000 -0.010 0.000 1.119 107 F HN 0.125 nan 8.300 nan 0.000 0.573 108 S N 0.096 115.791 115.700 -0.008 0.000 2.481 108 S HA -0.095 4.376 4.470 0.001 0.000 0.231 108 S C 2.001 176.534 174.600 -0.112 0.000 0.996 108 S CA 0.652 58.802 58.200 -0.083 0.000 0.942 108 S CB -0.183 63.022 63.200 0.008 0.000 0.768 108 S HN 0.340 nan 8.310 nan 0.000 0.520 109 K N 0.890 121.237 120.400 -0.089 0.000 2.214 109 K HA 0.102 4.423 4.320 0.001 0.000 0.201 109 K C 1.618 178.154 176.600 -0.107 0.000 1.049 109 K CA 0.562 56.803 56.287 -0.076 0.000 0.978 109 K CB 0.081 32.560 32.500 -0.035 0.000 0.842 109 K HN 0.298 nan 8.250 nan 0.000 0.474 110 E N 0.304 120.426 120.200 -0.130 0.000 2.152 110 E HA -0.107 4.244 4.350 0.001 0.000 0.192 110 E C 0.302 176.771 176.600 -0.219 0.000 0.983 110 E CA 0.759 57.081 56.400 -0.130 0.000 0.818 110 E CB 0.308 29.968 29.700 -0.065 0.000 0.758 110 E HN 0.198 nan 8.360 nan 0.000 0.467 111 Q N -0.009 119.533 119.800 -0.429 0.000 3.300 111 Q HA 0.116 4.456 4.340 0.001 0.000 0.271 111 Q C -2.104 173.668 176.000 -0.379 0.000 0.926 111 Q CA -1.309 54.226 55.803 -0.447 0.000 0.788 111 Q CB 1.472 29.793 28.738 -0.695 0.000 1.385 111 Q HN 0.083 nan 8.270 nan 0.000 0.424 112 P HA -0.246 nan 4.420 nan 0.000 0.219 112 P C 0.765 178.019 177.300 -0.077 0.000 1.146 112 P CA 1.265 64.290 63.100 -0.124 0.000 0.808 112 P CB 0.373 32.029 31.700 -0.075 0.000 0.779 113 N N 0.143 118.817 118.700 -0.044 0.000 2.051 113 N HA -0.123 4.618 4.740 0.001 0.000 0.192 113 N C 1.880 177.406 175.510 0.028 0.000 1.049 113 N CA 1.419 54.488 53.050 0.032 0.000 0.845 113 N CB -0.293 38.261 38.487 0.113 0.000 1.031 113 N HN -0.051 nan 8.380 nan 0.000 0.425 114 A N 1.129 123.965 122.820 0.028 0.000 1.908 114 A HA -0.057 4.264 4.320 0.001 0.000 0.218 114 A C 2.385 179.967 177.584 -0.003 0.000 1.181 114 A CA 1.941 53.947 52.037 -0.051 0.000 0.627 114 A CB -1.008 17.978 19.000 -0.023 0.000 0.818 114 A HN 0.530 nan 8.150 nan 0.000 0.445 115 A N -0.410 122.412 122.820 0.004 0.000 1.892 115 A HA -0.228 4.093 4.320 0.001 0.000 0.218 115 A C 2.122 179.715 177.584 0.014 0.000 1.188 115 A CA 2.075 54.145 52.037 0.055 0.000 0.631 115 A CB -0.442 18.562 19.000 0.007 0.000 0.822 115 A HN 0.506 nan 8.150 nan 0.000 0.447 116 K N -0.741 119.656 120.400 -0.005 0.000 2.486 116 K HA 0.146 4.466 4.320 0.001 0.000 0.194 116 K C 1.698 178.297 176.600 -0.001 0.000 1.033 116 K CA 0.424 56.713 56.287 0.003 0.000 1.004 116 K CB -0.191 32.313 32.500 0.008 0.000 0.798 116 K HN 0.566 nan 8.250 nan 0.000 0.495 117 L N 0.295 121.502 121.223 -0.026 0.000 2.049 117 L HA -0.129 4.212 4.340 0.001 0.000 0.203 117 L C 1.621 178.427 176.870 -0.106 0.000 1.074 117 L CA 0.754 55.559 54.840 -0.059 0.000 0.749 117 L CB -0.179 41.813 42.059 -0.112 0.000 0.907 117 L HN 0.069 nan 8.230 nan 0.000 0.439 118 L N 0.499 121.657 121.223 -0.109 0.000 1.971 118 L HA -0.240 4.100 4.340 0.001 0.000 0.215 118 L C 3.011 179.852 176.870 -0.049 0.000 1.072 118 L CA 2.261 57.036 54.840 -0.109 0.000 0.758 118 L CB -1.721 40.304 42.059 -0.056 0.000 0.889 118 L HN 0.591 nan 8.230 nan 0.000 0.433 119 S N -1.276 114.416 115.700 -0.012 0.000 2.484 119 S HA -0.260 4.211 4.470 0.001 0.000 0.250 119 S C 1.563 176.163 174.600 -0.001 0.000 0.995 119 S CA 1.544 59.749 58.200 0.008 0.000 0.967 119 S CB -0.394 62.819 63.200 0.021 0.000 0.752 119 S HN 0.669 nan 8.310 nan 0.000 0.517 120 Q N -0.652 119.137 119.800 -0.018 0.000 2.189 120 Q HA 0.373 4.714 4.340 0.001 0.000 0.223 120 Q C -0.435 175.520 176.000 -0.074 0.000 0.828 120 Q CA -0.498 55.304 55.803 -0.000 0.000 0.967 120 Q CB 0.483 29.257 28.738 0.059 0.000 1.139 120 Q HN 0.648 nan 8.270 nan 0.000 0.497 121 F N 2.529 122.226 119.950 -0.422 0.000 2.487 121 F HA 0.247 4.774 4.527 0.001 0.000 0.364 121 F C -0.352 175.177 175.800 -0.452 0.000 1.126 121 F CA 0.094 57.576 58.000 -0.864 0.000 1.135 121 F CB 0.117 38.520 39.000 -0.995 0.000 1.127 121 F HN -0.312 nan 8.300 nan 0.000 0.559 122 K N 6.086 126.193 120.400 -0.489 0.000 2.395 122 K HA 0.569 4.889 4.320 0.001 0.000 0.247 122 K C -1.569 175.133 176.600 0.170 0.000 0.973 122 K CA -0.745 55.411 56.287 -0.219 0.000 0.828 122 K CB 2.589 35.121 32.500 0.053 0.000 1.272 122 K HN 0.703 nan 8.250 nan 0.000 0.439 123 W N -1.010 120.213 121.300 -0.128 0.000 3.079 123 W HA 0.208 4.868 4.660 0.001 0.000 0.329 123 W C -1.432 175.070 176.519 -0.028 0.000 1.181 123 W CA -0.873 56.489 57.345 0.029 0.000 1.160 123 W CB -0.947 28.617 29.460 0.173 0.000 1.423 123 W HN 0.570 nan 8.180 nan 0.000 0.566 124 T N -1.351 113.245 114.554 0.071 0.000 2.943 124 T HA 0.337 4.688 4.350 0.001 0.000 0.284 124 T C 0.754 175.322 174.700 -0.220 0.000 1.015 124 T CA -0.359 61.694 62.100 -0.078 0.000 1.042 124 T CB 2.191 71.059 68.868 0.001 0.000 1.055 124 T HN 0.531 nan 8.240 nan 0.000 0.500 125 Q N 0.197 119.882 119.800 -0.192 0.000 2.297 125 Q HA -0.149 4.192 4.340 0.001 0.000 0.208 125 Q C 1.227 177.145 176.000 -0.137 0.000 0.981 125 Q CA 1.668 57.353 55.803 -0.197 0.000 0.876 125 Q CB -0.159 28.501 28.738 -0.131 0.000 0.921 125 Q HN 0.678 nan 8.270 nan 0.000 0.446 126 D N 0.814 121.171 120.400 -0.072 0.000 2.084 126 D HA -0.135 4.506 4.640 0.001 0.000 0.196 126 D C 1.485 177.792 176.300 0.012 0.000 0.985 126 D CA 1.142 55.138 54.000 -0.007 0.000 0.826 126 D CB -0.118 40.702 40.800 0.034 0.000 0.978 126 D HN 0.306 nan 8.370 nan 0.000 0.456 127 E N -0.041 120.168 120.200 0.016 0.000 2.150 127 E HA -0.087 4.264 4.350 0.001 0.000 0.193 127 E C 2.013 178.607 176.600 -0.010 0.000 0.985 127 E CA 0.427 56.908 56.400 0.135 0.000 0.814 127 E CB -0.045 29.807 29.700 0.253 0.000 0.752 127 E HN 0.236 nan 8.360 nan 0.000 0.466 128 M N 0.255 119.536 119.600 -0.533 0.000 2.156 128 M HA -0.040 4.440 4.480 0.001 0.000 0.264 128 M C 2.222 178.378 176.300 -0.240 0.000 1.067 128 M CA 1.795 56.581 55.300 -0.856 0.000 1.131 128 M CB -0.242 31.542 32.600 -1.360 0.000 1.368 128 M HN 0.180 nan 8.290 nan 0.000 0.416 129 G N 0.436 109.153 108.800 -0.138 0.000 2.513 129 G HA2 -0.333 3.627 3.960 0.001 0.000 0.219 129 G HA3 -0.333 3.627 3.960 0.001 0.000 0.219 129 G C 1.226 176.166 174.900 0.068 0.000 1.160 129 G CA 1.436 46.541 45.100 0.009 0.000 0.767 129 G HN 0.680 nan 8.290 nan 0.000 0.571 130 E N -0.131 120.130 120.200 0.102 0.000 2.108 130 E HA -0.219 4.132 4.350 0.001 0.000 0.203 130 E C 2.455 179.162 176.600 0.179 0.000 1.022 130 E CA 1.505 58.011 56.400 0.176 0.000 0.823 130 E CB -0.214 29.671 29.700 0.308 0.000 0.744 130 E HN 0.589 nan 8.360 nan 0.000 0.456 131 I N -0.210 120.467 120.570 0.178 0.000 2.233 131 I HA -0.226 3.944 4.170 0.001 0.000 0.243 131 I C 2.559 178.727 176.117 0.085 0.000 1.093 131 I CA 0.549 61.936 61.300 0.145 0.000 1.380 131 I CB -0.176 37.900 38.000 0.128 0.000 1.067 131 I HN 0.281 nan 8.210 nan 0.000 0.413 132 M N 0.564 120.212 119.600 0.079 0.000 2.229 132 M HA -0.120 4.360 4.480 0.001 0.000 0.264 132 M C 2.301 178.589 176.300 -0.020 0.000 1.063 132 M CA 1.744 57.084 55.300 0.067 0.000 1.114 132 M CB -0.641 32.047 32.600 0.146 0.000 1.387 132 M HN 0.163 nan 8.290 nan 0.000 0.420 133 I N -0.209 120.371 120.570 0.017 0.000 2.163 133 I HA -0.349 3.822 4.170 0.001 0.000 0.243 133 I C 2.275 178.325 176.117 -0.111 0.000 1.085 133 I CA 1.155 62.424 61.300 -0.051 0.000 1.347 133 I CB -0.481 37.531 38.000 0.020 0.000 1.044 133 I HN 0.161 nan 8.210 nan 0.000 0.408 134 K N 0.463 120.838 120.400 -0.041 0.000 2.148 134 K HA -0.068 4.252 4.320 0.001 0.000 0.204 134 K C 2.141 178.704 176.600 -0.063 0.000 1.050 134 K CA 1.028 57.294 56.287 -0.035 0.000 0.942 134 K CB -0.406 32.105 32.500 0.018 0.000 0.724 134 K HN 0.232 nan 8.250 nan 0.000 0.446 135 V N 1.303 121.178 119.914 -0.065 0.000 2.343 135 V HA -0.207 3.913 4.120 0.001 0.000 0.247 135 V C 2.303 178.298 176.094 -0.164 0.000 1.051 135 V CA 1.903 64.156 62.300 -0.077 0.000 1.036 135 V CB -0.401 31.401 31.823 -0.035 0.000 0.654 135 V HN 0.290 nan 8.190 nan 0.000 0.451 136 E N 0.337 120.346 120.200 -0.318 0.000 2.347 136 E HA -0.187 4.164 4.350 0.001 0.000 0.196 136 E C 1.929 178.310 176.600 -0.365 0.000 1.008 136 E CA 0.806 56.886 56.400 -0.534 0.000 0.852 136 E CB -0.165 28.794 29.700 -1.236 0.000 0.783 136 E HN 0.598 nan 8.360 nan 0.000 0.505 137 E N -1.140 118.919 120.200 -0.235 0.000 2.268 137 E HA 0.006 4.357 4.350 0.001 0.000 0.195 137 E C 1.195 177.730 176.600 -0.107 0.000 0.995 137 E CA 1.225 57.536 56.400 -0.149 0.000 0.836 137 E CB -0.074 29.569 29.700 -0.096 0.000 0.763 137 E HN 0.378 nan 8.360 nan 0.000 0.491 138 G N 0.059 108.798 108.800 -0.102 0.000 2.231 138 G HA2 -0.272 3.688 3.960 0.001 0.000 0.206 138 G HA3 -0.272 3.688 3.960 0.001 0.000 0.206 138 G C 0.114 174.991 174.900 -0.039 0.000 0.996 138 G CA 0.040 45.103 45.100 -0.062 0.000 0.645 138 G HN 0.325 nan 8.290 nan 0.000 0.498 139 E N 1.248 121.426 120.200 -0.037 0.000 2.459 139 E HA 0.260 4.610 4.350 0.001 0.000 0.264 139 E C 0.350 176.944 176.600 -0.010 0.000 1.055 139 E CA 0.129 56.519 56.400 -0.017 0.000 0.957 139 E CB 0.341 30.035 29.700 -0.010 0.000 0.952 139 E HN 0.140 nan 8.360 nan 0.000 0.448 140 K N 4.046 124.446 120.400 -0.001 0.000 2.322 140 K HA 0.072 4.393 4.320 0.001 0.000 0.283 140 K C -1.900 174.703 176.600 0.006 0.000 1.042 140 K CA -1.486 54.803 56.287 0.003 0.000 0.958 140 K CB 0.903 33.405 32.500 0.005 0.000 0.984 140 K HN 0.363 nan 8.250 nan 0.000 0.473 141 P HA -0.161 nan 4.420 nan 0.000 0.221 141 P C 0.800 178.097 177.300 -0.005 0.000 1.145 141 P CA 0.991 64.090 63.100 -0.002 0.000 0.795 141 P CB 0.305 31.996 31.700 -0.014 0.000 0.775 142 A N 0.030 122.848 122.820 -0.005 0.000 1.898 142 A HA -0.122 4.198 4.320 0.001 0.000 0.214 142 A C 2.058 179.651 177.584 0.015 0.000 1.183 142 A CA 1.158 53.193 52.037 -0.003 0.000 0.622 142 A CB -0.702 18.295 19.000 -0.005 0.000 0.824 142 A HN 0.095 nan 8.150 nan 0.000 0.444 143 K N -0.309 120.103 120.400 0.019 0.000 2.026 143 K HA -0.093 4.228 4.320 0.001 0.000 0.208 143 K C 1.899 178.527 176.600 0.046 0.000 1.048 143 K CA 1.424 57.728 56.287 0.028 0.000 0.929 143 K CB -0.694 31.819 32.500 0.022 0.000 0.713 143 K HN 0.287 nan 8.250 nan 0.000 0.439 144 V N 1.554 121.498 119.914 0.050 0.000 2.427 144 V HA -0.178 3.942 4.120 0.001 0.000 0.248 144 V C 2.249 178.415 176.094 0.120 0.000 1.051 144 V CA 1.889 64.237 62.300 0.080 0.000 1.048 144 V CB -0.372 31.494 31.823 0.070 0.000 0.666 144 V HN 0.343 nan 8.190 nan 0.000 0.456 145 A N -0.010 122.859 122.820 0.083 0.000 1.908 145 A HA -0.065 4.255 4.320 0.001 0.000 0.218 145 A C 2.346 180.002 177.584 0.120 0.000 1.181 145 A CA 2.161 54.248 52.037 0.082 0.000 0.627 145 A CB -0.911 18.096 19.000 0.012 0.000 0.818 145 A HN 0.862 nan 8.150 nan 0.000 0.445 146 A N -0.803 122.069 122.820 0.087 0.000 2.119 146 A HA 0.029 4.350 4.320 0.001 0.000 0.216 146 A C 1.877 179.517 177.584 0.094 0.000 1.152 146 A CA 1.427 53.514 52.037 0.083 0.000 0.708 146 A CB -0.330 18.700 19.000 0.051 0.000 0.805 146 A HN 0.683 nan 8.150 nan 0.000 0.460 147 E N -1.562 118.703 120.200 0.109 0.000 2.112 147 E HA -0.165 4.186 4.350 0.001 0.000 0.190 147 E C 1.651 178.336 176.600 0.140 0.000 0.979 147 E CA 0.842 57.303 56.400 0.102 0.000 0.814 147 E CB -0.310 29.443 29.700 0.089 0.000 0.762 147 E HN 0.686 nan 8.360 nan 0.000 0.460 148 Y N 0.349 120.695 120.300 0.077 0.000 2.114 148 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 148 Y C 2.188 178.143 175.900 0.092 0.000 1.143 148 Y CA 1.644 59.809 58.100 0.108 0.000 1.135 148 Y CB -0.357 38.168 38.460 0.107 0.000 0.980 148 Y HN 0.004 nan 8.280 nan 0.000 0.499 149 V N 0.992 121.093 119.914 0.312 0.000 2.944 149 V HA -0.318 3.803 4.120 0.001 0.000 0.265 149 V C 1.130 177.262 176.094 0.062 0.000 1.125 149 V CA 2.582 64.992 62.300 0.184 0.000 1.145 149 V CB -0.795 31.125 31.823 0.162 0.000 0.725 149 V HN 0.574 nan 8.190 nan 0.000 0.510 150 N N -1.210 117.515 118.700 0.041 0.000 2.436 150 N HA 0.037 4.777 4.740 0.001 0.000 0.178 150 N C 1.832 177.313 175.510 -0.048 0.000 1.026 150 N CA 0.482 53.532 53.050 0.000 0.000 0.880 150 N CB 0.003 38.499 38.487 0.014 0.000 1.061 150 N HN 0.357 nan 8.380 nan 0.000 0.434 151 K N 0.359 120.714 120.400 -0.075 0.000 1.991 151 K HA -0.005 4.316 4.320 0.001 0.000 0.207 151 K C 0.150 176.603 176.600 -0.244 0.000 1.045 151 K CA 0.839 57.039 56.287 -0.144 0.000 0.937 151 K CB -0.185 32.235 32.500 -0.133 0.000 0.720 151 K HN 0.346 nan 8.250 nan 0.000 0.438 152 H N 1.825 120.652 119.070 -0.404 0.000 3.224 152 H HA 0.059 4.615 4.556 0.001 0.000 0.265 152 H C 0.693 175.865 175.328 -0.261 0.000 1.461 152 H CA 0.332 56.140 56.048 -0.400 0.000 1.509 152 H CB 0.509 29.862 29.762 -0.681 0.000 1.686 152 H HN 0.163 nan 8.280 nan 0.000 0.514 153 K N 1.170 121.497 120.400 -0.121 0.000 2.166 153 K HA -0.074 4.247 4.320 0.001 0.000 0.201 153 K C 1.252 177.798 176.600 -0.089 0.000 1.052 153 K CA 0.379 56.616 56.287 -0.083 0.000 0.969 153 K CB 0.427 32.886 32.500 -0.068 0.000 0.761 153 K HN 0.313 nan 8.250 nan 0.000 0.459 154 D N 0.890 121.228 120.400 -0.103 0.000 2.178 154 D HA -0.158 4.483 4.640 0.001 0.000 0.201 154 D C 1.795 178.025 176.300 -0.118 0.000 0.980 154 D CA 1.053 55.000 54.000 -0.089 0.000 0.842 154 D CB 0.201 40.952 40.800 -0.082 0.000 0.948 154 D HN 0.181 nan 8.370 nan 0.000 0.472 155 Q N -0.485 119.200 119.800 -0.192 0.000 2.123 155 Q HA -0.070 4.270 4.340 0.001 0.000 0.199 155 Q C 1.928 177.593 176.000 -0.559 0.000 0.966 155 Q CA 0.650 56.215 55.803 -0.397 0.000 0.845 155 Q CB 0.096 28.518 28.738 -0.526 0.000 0.907 155 Q HN 0.180 nan 8.270 nan 0.000 0.439 156 I N 0.629 120.977 120.570 -0.371 0.000 2.493 156 I HA -0.187 3.984 4.170 0.001 0.000 0.254 156 I C 2.158 178.298 176.117 0.037 0.000 1.160 156 I CA 1.030 62.267 61.300 -0.106 0.000 1.445 156 I CB -0.511 37.488 38.000 -0.002 0.000 1.086 156 I HN 0.196 nan 8.210 nan 0.000 0.433 157 A N -0.010 122.803 122.820 -0.012 0.000 1.917 157 A HA -0.239 4.081 4.320 0.001 0.000 0.219 157 A C 2.263 179.884 177.584 0.063 0.000 1.182 157 A CA 1.925 53.977 52.037 0.024 0.000 0.633 157 A CB -0.531 18.468 19.000 -0.001 0.000 0.819 157 A HN 0.507 nan 8.150 nan 0.000 0.448 158 E N -2.058 118.181 120.200 0.065 0.000 2.318 158 E HA -0.104 4.247 4.350 0.001 0.000 0.193 158 E C 1.612 178.373 176.600 0.269 0.000 0.998 158 E CA 0.199 56.676 56.400 0.128 0.000 0.859 158 E CB -0.100 29.662 29.700 0.104 0.000 0.812 158 E HN 0.830 nan 8.360 nan 0.000 0.492 159 W N 1.438 122.768 121.300 0.050 0.000 2.402 159 W HA -0.052 4.609 4.660 0.001 0.000 0.286 159 W C 1.523 178.060 176.519 0.030 0.000 1.221 159 W CA 1.381 58.756 57.345 0.049 0.000 1.257 159 W CB -0.171 29.323 29.460 0.057 0.000 1.120 159 W HN -0.047 nan 8.180 nan 0.000 0.551 160 T N -2.710 111.997 114.554 0.255 0.000 3.415 160 T HA 0.196 4.546 4.350 0.001 0.000 0.282 160 T C 0.002 174.765 174.700 0.105 0.000 1.007 160 T CA -0.610 61.580 62.100 0.150 0.000 0.958 160 T CB 0.183 69.133 68.868 0.137 0.000 1.171 160 T HN -0.132 nan 8.240 nan 0.000 0.500 161 K N 1.732 122.193 120.400 0.101 0.000 2.416 161 K HA 0.383 4.703 4.320 0.001 0.000 0.283 161 K C 1.250 177.884 176.600 0.058 0.000 1.037 161 K CA 0.951 57.281 56.287 0.071 0.000 0.995 161 K CB -0.323 32.218 32.500 0.069 0.000 0.938 161 K HN 0.533 nan 8.250 nan 0.000 0.475 162 G N 2.473 111.300 108.800 0.046 0.000 2.246 162 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 162 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 162 G C -0.394 174.530 174.900 0.039 0.000 1.055 162 G CA 0.140 45.263 45.100 0.037 0.000 0.851 162 G HN 0.469 nan 8.290 nan 0.000 0.500 163 V N 0.885 120.829 119.914 0.049 0.000 2.304 163 V HA 0.329 4.449 4.120 0.001 0.000 0.278 163 V C 0.533 176.662 176.094 0.058 0.000 1.018 163 V CA -0.623 61.712 62.300 0.058 0.000 0.814 163 V CB 1.353 33.219 31.823 0.072 0.000 1.021 163 V HN 0.488 nan 8.190 nan 0.000 0.440 164 Q N 3.011 122.838 119.800 0.045 0.000 2.314 164 Q HA 0.284 4.624 4.340 0.001 0.000 0.258 164 Q C 0.209 176.230 176.000 0.035 0.000 0.954 164 Q CA -0.168 55.653 55.803 0.031 0.000 0.890 164 Q CB 1.476 30.221 28.738 0.013 0.000 1.210 164 Q HN 0.543 nan 8.270 nan 0.000 0.410 165 K N 1.465 121.879 120.400 0.023 0.000 2.469 165 K HA 0.096 4.417 4.320 0.001 0.000 0.274 165 K C -0.343 176.223 176.600 -0.055 0.000 0.983 165 K CA -0.200 56.091 56.287 0.007 0.000 0.974 165 K CB 0.472 32.974 32.500 0.003 0.000 0.913 165 K HN 0.484 nan 8.250 nan 0.000 0.493 166 V N 0.365 120.193 119.914 -0.144 0.000 2.994 166 V HA 0.487 4.607 4.120 0.001 0.000 0.318 166 V C -0.658 175.307 176.094 -0.216 0.000 1.085 166 V CA -0.930 61.220 62.300 -0.250 0.000 0.998 166 V CB 1.702 33.190 31.823 -0.558 0.000 1.063 166 V HN 0.640 nan 8.190 nan 0.000 0.447 167 K N 2.393 122.683 120.400 -0.183 0.000 2.403 167 K HA 0.568 4.888 4.320 0.001 0.000 0.235 167 K C 0.415 176.935 176.600 -0.133 0.000 1.142 167 K CA 0.331 56.543 56.287 -0.126 0.000 1.114 167 K CB -0.249 32.200 32.500 -0.084 0.000 1.777 167 K HN 1.905 nan 8.250 nan 0.000 0.424 168 G N 3.014 111.721 108.800 -0.155 0.000 2.438 168 G HA2 -0.229 3.732 3.960 0.001 0.000 0.272 168 G HA3 -0.229 3.732 3.960 0.001 0.000 0.272 168 G C -1.025 173.797 174.900 -0.129 0.000 0.991 168 G CA -0.170 44.860 45.100 -0.117 0.000 1.348 168 G HN 0.531 nan 8.290 nan 0.000 0.483 169 D N 0.716 120.985 120.400 -0.218 0.000 2.256 169 D HA 0.452 5.093 4.640 0.001 0.000 0.240 169 D C 0.568 176.916 176.300 0.081 0.000 1.062 169 D CA -0.292 53.636 54.000 -0.120 0.000 0.832 169 D CB 1.118 41.760 40.800 -0.262 0.000 1.135 169 D HN 0.359 nan 8.370 nan 0.000 0.484 170 K N 1.670 122.129 120.400 0.098 0.000 2.322 170 K HA 0.488 4.808 4.320 0.001 0.000 0.283 170 K C -0.444 176.267 176.600 0.184 0.000 1.042 170 K CA -0.295 56.067 56.287 0.124 0.000 0.958 170 K CB 1.069 33.611 32.500 0.070 0.000 0.984 170 K HN 0.454 nan 8.250 nan 0.000 0.473 171 I N 2.742 123.405 120.570 0.154 0.000 2.534 171 I HA 0.107 4.278 4.170 0.001 0.000 0.286 171 I C -1.132 174.986 176.117 0.001 0.000 1.094 171 I CA -0.468 60.892 61.300 0.100 0.000 1.055 171 I CB 1.197 39.249 38.000 0.088 0.000 1.225 171 I HN 0.609 nan 8.210 nan 0.000 0.435 172 N N 8.290 126.966 118.700 -0.040 0.000 2.406 172 N HA 0.340 5.080 4.740 0.001 0.000 0.251 172 N C -1.272 174.164 175.510 -0.123 0.000 1.069 172 N CA -0.397 52.611 53.050 -0.071 0.000 0.947 172 N CB 0.780 39.222 38.487 -0.074 0.000 1.111 172 N HN 0.562 nan 8.380 nan 0.000 0.497 173 L N 2.718 123.882 121.223 -0.097 0.000 2.289 173 L HA 0.513 4.853 4.340 0.001 0.000 0.285 173 L C 0.360 177.207 176.870 -0.038 0.000 1.049 173 L CA -0.693 54.083 54.840 -0.106 0.000 0.804 173 L CB 1.538 43.525 42.059 -0.120 0.000 1.195 173 L HN 0.490 nan 8.230 nan 0.000 0.428 174 A N 3.758 126.538 122.820 -0.066 0.000 2.312 174 A HA 0.802 5.123 4.320 0.001 0.000 0.328 174 A C -1.134 176.490 177.584 0.066 0.000 1.158 174 A CA -0.317 51.693 52.037 -0.045 0.000 0.821 174 A CB 1.000 19.907 19.000 -0.154 0.000 1.170 174 A HN 0.725 nan 8.150 nan 0.000 0.490 175 Y N -1.187 119.027 120.300 -0.144 0.000 2.689 175 Y HA 0.669 5.219 4.550 0.001 0.000 0.333 175 Y C -1.330 174.450 175.900 -0.200 0.000 1.208 175 Y CA -1.400 56.626 58.100 -0.123 0.000 1.055 175 Y CB 0.770 39.191 38.460 -0.066 0.000 1.304 175 Y HN 0.494 nan 8.280 nan 0.000 0.455 176 V N 1.376 121.084 119.914 -0.343 0.000 2.667 176 V HA 0.714 4.834 4.120 0.001 0.000 0.308 176 V C 0.477 176.331 176.094 -0.400 0.000 1.048 176 V CA -0.540 61.331 62.300 -0.714 0.000 0.928 176 V CB 1.531 32.556 31.823 -1.330 0.000 1.004 176 V HN 1.061 nan 8.190 nan 0.000 0.444 177 A N 3.796 126.384 122.820 -0.386 0.000 2.958 177 A HA 0.175 4.496 4.320 0.001 0.000 0.247 177 A C -0.007 177.637 177.584 0.101 0.000 1.679 177 A CA -0.306 51.749 52.037 0.031 0.000 1.345 177 A CB -0.620 18.406 19.000 0.044 0.000 1.013 177 A HN 0.671 nan 8.150 nan 0.000 0.641 178 W N 0.279 121.739 121.300 0.265 0.000 2.272 178 W HA 0.194 4.855 4.660 0.002 0.000 0.318 178 W C 0.148 176.883 176.519 0.360 0.000 1.255 178 W CA -0.872 56.663 57.345 0.318 0.000 1.200 178 W CB 0.056 29.636 29.460 0.201 0.000 1.170 178 W HN 0.557 nan 8.180 nan 0.000 0.549 179 D N 1.248 122.009 120.400 0.602 0.000 2.191 179 D HA -0.279 4.361 4.640 0.001 0.000 0.190 179 D C 2.232 178.749 176.300 0.363 0.000 1.007 179 D CA 2.870 57.107 54.000 0.395 0.000 0.865 179 D CB -0.443 40.492 40.800 0.225 0.000 0.929 179 D HN 0.278 nan 8.370 nan 0.000 0.447 180 S N 0.230 116.206 115.700 0.460 0.000 2.370 180 S HA -0.184 4.287 4.470 0.001 0.000 0.226 180 S C 1.683 176.546 174.600 0.438 0.000 1.033 180 S CA 1.031 59.493 58.200 0.437 0.000 1.011 180 S CB -0.399 63.148 63.200 0.578 0.000 0.852 180 S HN 0.175 nan 8.310 nan 0.000 0.457 181 E N 0.757 121.258 120.200 0.502 0.000 2.476 181 E HA 0.320 4.670 4.350 0.001 0.000 0.191 181 E C 1.282 178.021 176.600 0.232 0.000 1.064 181 E CA 0.079 56.730 56.400 0.420 0.000 0.866 181 E CB -0.254 29.772 29.700 0.544 0.000 0.952 181 E HN 0.685 nan 8.360 nan 0.000 0.492 182 I N -0.642 120.052 120.570 0.206 0.000 3.035 182 I HA 0.032 4.202 4.170 0.001 0.000 0.271 182 I C 2.080 178.212 176.117 0.024 0.000 1.190 182 I CA 0.415 61.730 61.300 0.025 0.000 1.472 182 I CB 0.077 38.138 38.000 0.103 0.000 1.116 182 I HN 0.078 nan 8.210 nan 0.000 0.443 183 A N 0.986 123.900 122.820 0.156 0.000 1.970 183 A HA -0.110 4.210 4.320 0.001 0.000 0.216 183 A C 2.459 180.205 177.584 0.269 0.000 1.170 183 A CA 1.757 53.922 52.037 0.213 0.000 0.645 183 A CB -0.448 18.713 19.000 0.269 0.000 0.816 183 A HN 0.473 nan 8.150 nan 0.000 0.447 184 S N -1.412 114.451 115.700 0.271 0.000 2.427 184 S HA -0.075 4.396 4.470 0.001 0.000 0.224 184 S C 1.784 176.224 174.600 -0.267 0.000 1.047 184 S CA 1.321 59.563 58.200 0.070 0.000 0.953 184 S CB -0.983 62.444 63.200 0.378 0.000 0.824 184 S HN 0.382 nan 8.310 nan 0.000 0.502 185 T N 2.635 117.073 114.554 -0.193 0.000 2.881 185 T HA 0.016 4.367 4.350 0.001 0.000 0.270 185 T C 1.455 175.963 174.700 -0.321 0.000 1.068 185 T CA 1.693 63.614 62.100 -0.298 0.000 1.131 185 T CB -0.562 68.081 68.868 -0.375 0.000 0.871 185 T HN 0.557 nan 8.240 nan 0.000 0.479 186 N N 0.048 118.586 118.700 -0.271 0.000 2.333 186 N HA 0.070 4.811 4.740 0.001 0.000 0.178 186 N C 1.782 177.184 175.510 -0.181 0.000 1.018 186 N CA 0.211 53.136 53.050 -0.208 0.000 0.882 186 N CB 0.001 38.396 38.487 -0.153 0.000 0.984 186 N HN 0.071 nan 8.380 nan 0.000 0.434 187 V N 0.892 120.674 119.914 -0.219 0.000 2.407 187 V HA -0.073 4.047 4.120 0.001 0.000 0.245 187 V C 1.724 177.642 176.094 -0.292 0.000 1.041 187 V CA 1.076 63.248 62.300 -0.213 0.000 1.040 187 V CB -0.278 31.384 31.823 -0.269 0.000 0.671 187 V HN 0.237 nan 8.190 nan 0.000 0.455 188 I N 1.018 121.276 120.570 -0.520 0.000 2.315 188 I HA -0.094 4.077 4.170 0.001 0.000 0.248 188 I C 2.653 178.559 176.117 -0.352 0.000 1.117 188 I CA 1.754 62.704 61.300 -0.584 0.000 1.404 188 I CB -1.933 35.560 38.000 -0.844 0.000 1.071 188 I HN 0.408 nan 8.210 nan 0.000 0.419 189 G N 0.479 109.106 108.800 -0.287 0.000 2.442 189 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 189 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 189 G C 1.863 176.688 174.900 -0.125 0.000 1.141 189 G CA 0.478 45.462 45.100 -0.193 0.000 0.763 189 G HN 0.203 nan 8.290 nan 0.000 0.554 190 K N 0.213 120.548 120.400 -0.108 0.000 2.137 190 K HA 0.108 4.428 4.320 0.001 0.000 0.202 190 K C 2.664 179.254 176.600 -0.016 0.000 1.052 190 K CA 0.474 56.736 56.287 -0.042 0.000 0.961 190 K CB -0.437 32.054 32.500 -0.014 0.000 0.741 190 K HN 0.228 nan 8.250 nan 0.000 0.452 191 V N 1.831 121.727 119.914 -0.030 0.000 2.427 191 V HA -0.216 3.904 4.120 0.001 0.000 0.248 191 V C 2.470 178.555 176.094 -0.015 0.000 1.051 191 V CA 1.262 63.569 62.300 0.013 0.000 1.048 191 V CB -0.312 31.543 31.823 0.053 0.000 0.666 191 V HN 0.217 nan 8.190 nan 0.000 0.456 192 L N -0.314 120.849 121.223 -0.100 0.000 2.046 192 L HA -0.195 4.145 4.340 0.001 0.000 0.208 192 L C 2.622 179.528 176.870 0.059 0.000 1.077 192 L CA 1.799 56.559 54.840 -0.133 0.000 0.747 192 L CB -0.454 41.429 42.059 -0.294 0.000 0.896 192 L HN 0.381 nan 8.230 nan 0.000 0.432 193 E N -0.217 120.003 120.200 0.033 0.000 2.268 193 E HA -0.212 4.139 4.350 0.001 0.000 0.195 193 E C 1.004 177.649 176.600 0.075 0.000 0.995 193 E CA 0.809 57.249 56.400 0.067 0.000 0.836 193 E CB 0.173 29.889 29.700 0.026 0.000 0.763 193 E HN 0.467 nan 8.360 nan 0.000 0.491 194 D N -0.176 120.267 120.400 0.070 0.000 2.355 194 D HA -0.007 4.633 4.640 0.001 0.000 0.218 194 D C 1.245 177.595 176.300 0.082 0.000 1.004 194 D CA 0.386 54.425 54.000 0.066 0.000 0.880 194 D CB 0.303 41.139 40.800 0.059 0.000 0.911 194 D HN 0.259 nan 8.370 nan 0.000 0.528 195 L N -0.940 120.364 121.223 0.134 0.000 2.667 195 L HA 0.297 4.637 4.340 0.001 0.000 0.232 195 L C 1.381 178.310 176.870 0.098 0.000 1.138 195 L CA 0.111 55.044 54.840 0.154 0.000 0.921 195 L CB 0.362 42.582 42.059 0.268 0.000 1.180 195 L HN 0.043 nan 8.230 nan 0.000 0.487 196 G N -1.157 107.694 108.800 0.084 0.000 2.175 196 G HA2 -0.314 3.647 3.960 0.001 0.000 0.244 196 G HA3 -0.314 3.647 3.960 0.001 0.000 0.244 196 G C 0.077 174.967 174.900 -0.017 0.000 0.982 196 G CA -0.437 44.664 45.100 0.002 0.000 0.641 196 G HN 0.232 nan 8.290 nan 0.000 0.527 197 Y N 0.898 121.196 120.300 -0.004 0.000 2.480 197 Y HA 0.389 4.940 4.550 0.001 0.000 0.338 197 Y C 1.059 176.956 175.900 -0.005 0.000 1.220 197 Y CA 0.695 58.793 58.100 -0.003 0.000 1.430 197 Y CB 0.646 39.104 38.460 -0.004 0.000 1.311 197 Y HN 0.255 nan 8.280 nan 0.000 0.575 198 E N 2.369 122.664 120.200 0.159 0.000 2.028 198 E HA 0.367 4.718 4.350 0.001 0.000 0.266 198 E C -1.623 175.029 176.600 0.086 0.000 0.962 198 E CA -0.460 55.995 56.400 0.091 0.000 0.784 198 E CB 0.344 30.074 29.700 0.050 0.000 1.114 198 E HN 0.396 nan 8.360 nan 0.000 0.414 199 V N 4.700 124.648 119.914 0.057 0.000 2.432 199 V HA 0.202 4.322 4.120 0.001 0.000 0.271 199 V C 0.236 176.333 176.094 0.004 0.000 1.046 199 V CA -0.535 61.775 62.300 0.016 0.000 0.945 199 V CB 1.034 32.843 31.823 -0.022 0.000 0.992 199 V HN 0.724 nan 8.190 nan 0.000 0.471 200 T N 4.848 119.401 114.554 -0.000 0.000 2.749 200 T HA 0.693 5.043 4.350 0.001 0.000 0.287 200 T C -0.471 174.227 174.700 -0.005 0.000 0.970 200 T CA -0.551 61.548 62.100 -0.002 0.000 0.980 200 T CB 0.941 69.808 68.868 -0.002 0.000 0.924 200 T HN 0.343 nan 8.240 nan 0.000 0.456 201 L N 3.580 124.812 121.223 0.015 0.000 2.262 201 L HA 0.394 4.735 4.340 0.001 0.000 0.288 201 L C 0.206 177.146 176.870 0.117 0.000 1.035 201 L CA -0.624 54.256 54.840 0.067 0.000 0.820 201 L CB 1.017 43.104 42.059 0.046 0.000 1.204 201 L HN 0.726 nan 8.230 nan 0.000 0.424 202 T N 2.659 117.267 114.554 0.089 0.000 2.743 202 T HA 0.198 4.548 4.350 0.001 0.000 0.292 202 T C -0.227 174.380 174.700 -0.154 0.000 0.972 202 T CA -0.390 61.701 62.100 -0.015 0.000 0.967 202 T CB 1.246 70.076 68.868 -0.064 0.000 0.926 202 T HN 0.482 nan 8.240 nan 0.000 0.459 203 Q N 3.921 123.564 119.800 -0.261 0.000 2.314 203 Q HA 0.506 4.846 4.340 0.001 0.000 0.257 203 Q C -0.120 175.638 176.000 -0.403 0.000 0.975 203 Q CA -0.487 54.948 55.803 -0.615 0.000 0.933 203 Q CB 0.420 28.885 28.738 -0.454 0.000 1.195 203 Q HN 0.665 nan 8.270 nan 0.000 0.426 204 V N 0.665 120.307 119.914 -0.453 0.000 6.094 204 V HA 0.647 4.767 4.120 0.001 0.000 0.284 204 V C -0.598 175.304 176.094 -0.320 0.000 1.600 204 V CA -0.737 61.380 62.300 -0.305 0.000 0.675 204 V CB 1.261 32.937 31.823 -0.246 0.000 1.453 204 V HN 0.766 nan 8.190 nan 0.000 0.402 205 E N -0.222 119.819 120.200 -0.266 0.000 2.393 205 E HA 0.684 5.034 4.350 0.001 0.000 0.273 205 E C -0.940 175.522 176.600 -0.230 0.000 0.918 205 E CA -0.807 55.443 56.400 -0.250 0.000 0.773 205 E CB 2.274 31.889 29.700 -0.142 0.000 1.275 205 E HN 1.073 nan 8.360 nan 0.000 0.451 206 A N 1.394 124.104 122.820 -0.183 0.000 2.553 206 A HA 0.412 4.732 4.320 0.001 0.000 0.258 206 A C 0.945 178.369 177.584 -0.267 0.000 1.069 206 A CA 1.424 53.418 52.037 -0.071 0.000 0.767 206 A CB -0.860 18.343 19.000 0.340 0.000 0.997 206 A HN 0.840 nan 8.150 nan 0.000 0.512 207 G N 3.219 111.614 108.800 -0.675 0.000 2.134 207 G HA2 -0.167 3.794 3.960 0.001 0.000 0.225 207 G HA3 -0.167 3.794 3.960 0.001 0.000 0.225 207 G C -1.318 173.470 174.900 -0.186 0.000 1.944 207 G CA 0.105 44.857 45.100 -0.581 0.000 1.512 207 G HN 0.495 nan 8.290 nan 0.000 0.493 208 P HA -0.059 nan 4.420 nan 0.000 0.218 208 P C 2.091 179.331 177.300 -0.100 0.000 1.146 208 P CA 1.803 64.864 63.100 -0.065 0.000 0.813 208 P CB -0.082 31.570 31.700 -0.080 0.000 0.778 209 M N -1.925 117.588 119.600 -0.145 0.000 2.073 209 M HA -0.196 4.285 4.480 0.001 0.000 0.258 209 M C 1.622 177.789 176.300 -0.222 0.000 1.070 209 M CA 2.122 57.297 55.300 -0.207 0.000 1.103 209 M CB -1.150 31.305 32.600 -0.242 0.000 1.321 209 M HN -0.000 nan 8.290 nan 0.000 0.405 210 W N 0.252 121.398 121.300 -0.257 0.000 2.418 210 W HA -0.099 4.561 4.660 0.001 0.000 0.292 210 W C 2.375 178.718 176.519 -0.294 0.000 1.213 210 W CA 1.755 58.993 57.345 -0.177 0.000 1.283 210 W CB -1.183 28.266 29.460 -0.018 0.000 1.119 210 W HN 0.241 nan 8.180 nan 0.000 0.542 211 T N 0.504 115.064 114.554 0.009 0.000 2.622 211 T HA -0.283 4.067 4.350 0.001 0.000 0.266 211 T C 2.034 176.588 174.700 -0.242 0.000 1.047 211 T CA 2.182 64.156 62.100 -0.209 0.000 1.159 211 T CB -1.169 67.705 68.868 0.010 0.000 0.863 211 T HN 0.171 nan 8.240 nan 0.000 0.422 212 A N 1.255 123.975 122.820 -0.165 0.000 2.009 212 A HA -0.149 4.171 4.320 0.001 0.000 0.222 212 A C 2.231 179.698 177.584 -0.195 0.000 1.175 212 A CA 1.514 53.452 52.037 -0.165 0.000 0.651 212 A CB -0.740 18.164 19.000 -0.160 0.000 0.815 212 A HN 0.453 nan 8.150 nan 0.000 0.459 213 I N -0.980 119.446 120.570 -0.240 0.000 2.296 213 I HA -0.059 4.111 4.170 0.001 0.000 0.242 213 I C 2.948 178.952 176.117 -0.188 0.000 1.087 213 I CA 1.215 62.375 61.300 -0.233 0.000 1.393 213 I CB -1.762 36.060 38.000 -0.296 0.000 1.093 213 I HN 0.330 nan 8.210 nan 0.000 0.421 214 A N 1.289 123.953 122.820 -0.260 0.000 1.902 214 A HA -0.220 4.101 4.320 0.001 0.000 0.217 214 A C 2.371 179.851 177.584 -0.174 0.000 1.181 214 A CA 2.711 54.608 52.037 -0.232 0.000 0.623 214 A CB -1.238 17.417 19.000 -0.575 0.000 0.818 214 A HN 0.555 nan 8.150 nan 0.000 0.443 215 T N -3.846 110.581 114.554 -0.211 0.000 3.035 215 T HA 0.318 4.669 4.350 0.001 0.000 0.268 215 T C 1.425 176.076 174.700 -0.081 0.000 1.109 215 T CA 1.212 63.241 62.100 -0.117 0.000 1.119 215 T CB -0.447 68.357 68.868 -0.106 0.000 0.900 215 T HN 1.840 nan 8.240 nan 0.000 0.503 216 G N 1.225 109.964 108.800 -0.101 0.000 2.182 216 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 216 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 216 G C 0.741 175.593 174.900 -0.080 0.000 1.042 216 G CA 0.596 45.646 45.100 -0.083 0.000 0.775 216 G HN 1.151 nan 8.290 nan 0.000 0.501 217 S N -1.924 113.718 115.700 -0.096 0.000 2.575 217 S HA 0.724 5.195 4.470 0.001 0.000 0.215 217 S C 1.018 175.557 174.600 -0.102 0.000 0.966 217 S CA 1.094 59.245 58.200 -0.082 0.000 0.911 217 S CB 0.780 63.935 63.200 -0.075 0.000 0.780 217 S HN 1.944 nan 8.310 nan 0.000 0.514 218 A N 0.514 123.251 122.820 -0.140 0.000 2.479 218 A HA 0.722 5.043 4.320 0.001 0.000 0.296 218 A C -0.286 177.148 177.584 -0.251 0.000 1.121 218 A CA -0.584 51.349 52.037 -0.173 0.000 0.743 218 A CB 0.920 19.811 19.000 -0.183 0.000 1.323 218 A HN 0.056 nan 8.150 nan 0.000 0.415 219 D N -0.212 119.978 120.400 -0.350 0.000 2.490 219 D HA 0.394 5.035 4.640 0.001 0.000 0.244 219 D C 0.561 176.366 176.300 -0.826 0.000 0.979 219 D CA 1.688 55.268 54.000 -0.699 0.000 0.924 219 D CB 0.498 40.826 40.800 -0.787 0.000 1.075 219 D HN 0.769 nan 8.370 nan 0.000 0.488 220 A N -0.072 122.425 122.820 -0.538 0.000 2.455 220 A HA 0.610 4.931 4.320 0.001 0.000 0.300 220 A C -0.836 176.591 177.584 -0.262 0.000 1.040 220 A CA -0.433 51.369 52.037 -0.393 0.000 0.697 220 A CB 2.138 20.934 19.000 -0.340 0.000 1.265 220 A HN -0.051 nan 8.150 nan 0.000 0.407 221 S N 0.384 115.950 115.700 -0.225 0.000 2.569 221 S HA 0.698 5.168 4.470 0.001 0.000 0.280 221 S C -0.899 173.629 174.600 -0.120 0.000 1.111 221 S CA -0.464 57.627 58.200 -0.181 0.000 0.887 221 S CB 1.089 64.135 63.200 -0.257 0.000 1.095 221 S HN 1.463 nan 8.310 nan 0.000 0.476 222 L N 1.534 122.732 121.223 -0.040 0.000 3.483 222 L HA 0.592 4.933 4.340 0.001 0.000 0.327 222 L C 0.575 177.550 176.870 0.175 0.000 1.318 222 L CA -0.124 54.746 54.840 0.051 0.000 0.979 222 L CB 0.376 42.468 42.059 0.056 0.000 1.404 222 L HN 0.374 nan 8.230 nan 0.000 0.615 223 S N 0.807 116.626 115.700 0.198 0.000 2.634 223 S HA 0.532 5.003 4.470 0.001 0.000 0.221 223 S C 0.995 175.993 174.600 0.664 0.000 0.952 223 S CA 0.222 58.697 58.200 0.457 0.000 0.930 223 S CB 0.063 63.483 63.200 0.366 0.000 0.780 223 S HN 0.541 nan 8.310 nan 0.000 0.498 224 A N 1.231 124.314 122.820 0.438 0.000 2.269 224 A HA 0.555 4.875 4.320 0.001 0.000 0.302 224 A C -1.093 176.869 177.584 0.630 0.000 1.266 224 A CA -0.415 51.982 52.037 0.601 0.000 0.894 224 A CB 0.145 19.259 19.000 0.190 0.000 1.147 224 A HN 0.490 nan 8.150 nan 0.000 0.537 225 W N 2.905 124.465 121.300 0.433 0.000 2.329 225 W HA 0.660 5.320 4.660 0.001 0.000 0.312 225 W C -0.466 176.136 176.519 0.138 0.000 1.054 225 W CA -0.277 57.125 57.345 0.095 0.000 1.245 225 W CB 1.097 30.392 29.460 -0.275 0.000 1.255 225 W HN 0.462 nan 8.180 nan 0.000 0.436 226 L N 5.011 126.463 121.223 0.382 0.000 2.359 226 L HA 0.503 4.843 4.340 0.001 0.000 0.256 226 L C -1.505 175.498 176.870 0.221 0.000 1.026 226 L CA -2.054 52.945 54.840 0.266 0.000 0.828 226 L CB 3.353 45.505 42.059 0.155 0.000 1.406 226 L HN 0.071 nan 8.230 nan 0.000 0.413 227 P HA 0.056 nan 4.420 nan 0.000 0.251 227 P C 0.268 177.614 177.300 0.077 0.000 1.223 227 P CA 0.716 63.877 63.100 0.101 0.000 0.796 227 P CB 0.379 32.123 31.700 0.073 0.000 1.068 228 N N -0.548 118.198 118.700 0.077 0.000 2.333 228 N HA -0.043 4.698 4.740 0.001 0.000 0.183 228 N C 1.358 176.876 175.510 0.013 0.000 1.030 228 N CA 0.952 54.025 53.050 0.038 0.000 0.867 228 N CB 0.146 38.658 38.487 0.042 0.000 1.027 228 N HN -0.156 nan 8.380 nan 0.000 0.435 229 T N -0.232 114.329 114.554 0.010 0.000 2.622 229 T HA -0.151 4.200 4.350 0.001 0.000 0.266 229 T C 0.588 175.243 174.700 -0.076 0.000 1.047 229 T CA 1.400 63.437 62.100 -0.106 0.000 1.159 229 T CB -0.474 68.232 68.868 -0.271 0.000 0.863 229 T HN 0.401 nan 8.240 nan 0.000 0.422 230 H N 0.420 119.548 119.070 0.096 0.000 2.577 230 H HA 0.342 4.899 4.556 0.001 0.000 0.306 230 H C 1.649 176.888 175.328 -0.148 0.000 1.109 230 H CA -0.406 55.666 56.048 0.041 0.000 1.063 230 H CB 0.329 30.315 29.762 0.374 0.000 1.535 230 H HN 0.205 nan 8.280 nan 0.000 0.532 231 K N 1.276 121.650 120.400 -0.043 0.000 2.009 231 K HA -0.197 4.124 4.320 0.001 0.000 0.210 231 K C 2.309 178.768 176.600 -0.235 0.000 1.049 231 K CA 1.359 57.584 56.287 -0.103 0.000 0.929 231 K CB -0.043 32.408 32.500 -0.081 0.000 0.714 231 K HN 0.383 nan 8.250 nan 0.000 0.440 232 A N 0.195 122.805 122.820 -0.352 0.000 1.883 232 A HA -0.187 4.133 4.320 0.001 0.000 0.217 232 A C 1.987 179.238 177.584 -0.554 0.000 1.186 232 A CA 1.651 53.410 52.037 -0.465 0.000 0.624 232 A CB -0.895 17.757 19.000 -0.580 0.000 0.822 232 A HN 0.437 nan 8.150 nan 0.000 0.444 233 Y N -0.313 119.645 120.300 -0.570 0.000 2.220 233 Y HA 0.074 4.625 4.550 0.001 0.000 0.291 233 Y C 2.937 178.315 175.900 -0.870 0.000 1.129 233 Y CA 0.245 57.809 58.100 -0.893 0.000 1.161 233 Y CB -1.114 36.352 38.460 -1.657 0.000 0.997 233 Y HN 0.291 nan 8.280 nan 0.000 0.522 234 A N 0.341 122.678 122.820 -0.805 0.000 1.948 234 A HA -0.205 4.116 4.320 0.001 0.000 0.220 234 A C 2.419 180.008 177.584 0.007 0.000 1.177 234 A CA 2.272 54.135 52.037 -0.291 0.000 0.636 234 A CB -1.150 17.810 19.000 -0.068 0.000 0.815 234 A HN 0.425 nan 8.150 nan 0.000 0.449 235 A N -1.230 121.528 122.820 -0.102 0.000 1.975 235 A HA 0.049 4.370 4.320 0.001 0.000 0.215 235 A C 2.073 179.612 177.584 -0.074 0.000 1.170 235 A CA 1.433 53.439 52.037 -0.050 0.000 0.656 235 A CB -0.265 18.683 19.000 -0.087 0.000 0.821 235 A HN 0.490 nan 8.150 nan 0.000 0.449 236 K N -1.423 118.863 120.400 -0.190 0.000 2.057 236 K HA -0.084 4.237 4.320 0.001 0.000 0.206 236 K C -0.656 175.735 176.600 -0.348 0.000 1.050 236 K CA 0.905 56.999 56.287 -0.321 0.000 0.935 236 K CB -0.086 32.127 32.500 -0.477 0.000 0.715 236 K HN 0.520 nan 8.250 nan 0.000 0.439 237 Y N 1.324 121.700 120.300 0.127 0.000 2.712 237 Y HA 0.172 4.723 4.550 0.001 0.000 0.328 237 Y C 0.573 176.675 175.900 0.336 0.000 0.995 237 Y CA -0.952 57.283 58.100 0.225 0.000 1.283 237 Y CB 0.987 39.628 38.460 0.302 0.000 1.092 237 Y HN -0.024 nan 8.280 nan 0.000 0.519 238 K N 0.496 121.093 120.400 0.327 0.000 2.057 238 K HA 0.183 4.504 4.320 0.001 0.000 0.209 238 K C 1.528 178.212 176.600 0.140 0.000 1.028 238 K CA 0.763 57.213 56.287 0.270 0.000 0.950 238 K CB -0.465 32.115 32.500 0.134 0.000 0.784 238 K HN 0.568 nan 8.250 nan 0.000 0.448 239 G N 1.202 110.050 108.800 0.079 0.000 3.474 239 G HA2 0.084 4.045 3.960 0.001 0.000 0.269 239 G HA3 0.084 4.045 3.960 0.001 0.000 0.269 239 G C -0.082 174.830 174.900 0.019 0.000 1.339 239 G CA -0.372 44.725 45.100 -0.005 0.000 1.258 239 G HN 0.327 nan 8.290 nan 0.000 0.560 240 K N -0.415 120.037 120.400 0.087 0.000 2.589 240 K HA 0.250 4.571 4.320 0.001 0.000 0.198 240 K C -0.566 176.140 176.600 0.177 0.000 1.114 240 K CA -0.532 55.829 56.287 0.124 0.000 1.070 240 K CB 0.678 33.281 32.500 0.172 0.000 0.860 240 K HN 0.483 nan 8.250 nan 0.000 0.536 241 Y N -2.215 118.138 120.300 0.087 0.000 2.669 241 Y HA 0.703 5.253 4.550 0.001 0.000 0.335 241 Y C -1.570 174.360 175.900 0.050 0.000 1.116 241 Y CA -1.584 56.547 58.100 0.053 0.000 1.081 241 Y CB 1.349 39.856 38.460 0.078 0.000 1.297 241 Y HN -0.259 nan 8.280 nan 0.000 0.484 242 D N 1.345 121.886 120.400 0.235 0.000 2.454 242 D HA 0.186 4.827 4.640 0.001 0.000 0.247 242 D C -1.698 174.749 176.300 0.245 0.000 1.129 242 D CA -0.159 53.914 54.000 0.121 0.000 0.877 242 D CB 0.771 41.637 40.800 0.111 0.000 1.082 242 D HN 0.543 nan 8.370 nan 0.000 0.537 243 D N 3.114 123.640 120.400 0.210 0.000 2.347 243 D HA 0.081 4.722 4.640 0.001 0.000 0.235 243 D C 0.878 177.267 176.300 0.148 0.000 1.149 243 D CA -0.173 53.983 54.000 0.260 0.000 0.850 243 D CB 0.861 41.850 40.800 0.315 0.000 1.061 243 D HN 0.351 nan 8.370 nan 0.000 0.487 244 I N 1.025 121.680 120.570 0.141 0.000 4.526 244 I HA 0.388 4.558 4.170 0.001 0.000 0.330 244 I C 0.266 176.438 176.117 0.091 0.000 1.323 244 I CA 0.027 61.387 61.300 0.099 0.000 1.218 244 I CB 0.506 38.555 38.000 0.081 0.000 1.233 244 I HN 0.259 nan 8.210 nan 0.000 0.430 245 G N 0.832 109.699 108.800 0.112 0.000 2.704 245 G HA2 0.586 4.547 3.960 0.001 0.000 0.293 245 G HA3 0.586 4.547 3.960 0.001 0.000 0.293 245 G C -1.558 173.370 174.900 0.046 0.000 1.421 245 G CA -0.309 44.828 45.100 0.062 0.000 0.870 245 G HN 0.035 nan 8.290 nan 0.000 0.492 246 T N 0.965 115.471 114.554 -0.080 0.000 2.963 246 T HA 0.348 4.699 4.350 0.001 0.000 0.328 246 T C 1.121 175.659 174.700 -0.270 0.000 1.048 246 T CA -0.399 61.535 62.100 -0.276 0.000 1.033 246 T CB 1.364 70.012 68.868 -0.367 0.000 1.010 246 T HN 0.387 nan 8.240 nan 0.000 0.469 247 S N 2.924 118.450 115.700 -0.291 0.000 2.382 247 S HA 0.100 4.571 4.470 0.001 0.000 0.228 247 S C 0.832 175.300 174.600 -0.220 0.000 1.027 247 S CA 0.963 58.919 58.200 -0.407 0.000 0.991 247 S CB -0.039 62.946 63.200 -0.358 0.000 0.823 247 S HN 0.605 nan 8.310 nan 0.000 0.469 248 M N 0.045 119.511 119.600 -0.222 0.000 2.664 248 M HA 0.343 4.824 4.480 0.001 0.000 0.279 248 M C -0.818 175.348 176.300 -0.222 0.000 1.275 248 M CA -0.436 54.749 55.300 -0.192 0.000 0.829 248 M CB 2.540 34.999 32.600 -0.236 0.000 1.727 248 M HN 0.190 nan 8.290 nan 0.000 0.459 249 T N -3.204 111.252 114.554 -0.165 0.000 2.838 249 T HA 0.698 5.048 4.350 0.001 0.000 0.292 249 T C 0.516 175.151 174.700 -0.108 0.000 1.113 249 T CA -0.003 62.017 62.100 -0.134 0.000 1.008 249 T CB 1.621 70.436 68.868 -0.088 0.000 1.259 249 T HN 1.114 nan 8.240 nan 0.000 0.520 250 G N 0.479 109.235 108.800 -0.074 0.000 2.366 250 G HA2 -0.093 3.868 3.960 0.001 0.000 0.299 250 G HA3 -0.093 3.868 3.960 0.001 0.000 0.299 250 G C 0.075 174.946 174.900 -0.049 0.000 1.020 250 G CA 0.066 45.133 45.100 -0.054 0.000 1.026 250 G HN 1.860 nan 8.290 nan 0.000 0.512 251 V N -2.131 117.760 119.914 -0.039 0.000 2.385 251 V HA 0.734 4.855 4.120 0.001 0.000 0.269 251 V C 0.339 176.501 176.094 0.114 0.000 1.043 251 V CA -1.547 60.782 62.300 0.047 0.000 0.906 251 V CB 1.405 33.224 31.823 -0.008 0.000 0.995 251 V HN 0.260 nan 8.190 nan 0.000 0.467 252 K N 5.978 126.427 120.400 0.082 0.000 2.106 252 K HA 0.875 5.196 4.320 0.001 0.000 0.246 252 K C -0.408 176.212 176.600 0.034 0.000 0.987 252 K CA -0.516 55.721 56.287 -0.084 0.000 0.904 252 K CB 2.103 34.382 32.500 -0.368 0.000 1.071 252 K HN 1.047 nan 8.250 nan 0.000 0.453 253 M N -2.589 116.883 119.600 -0.214 0.000 2.694 253 M HA 0.650 5.130 4.480 0.001 0.000 0.276 253 M C -0.449 175.552 176.300 -0.498 0.000 1.167 253 M CA -0.670 54.579 55.300 -0.085 0.000 0.849 253 M CB 2.164 34.709 32.600 -0.091 0.000 1.705 253 M HN 0.710 nan 8.290 nan 0.000 0.504 254 G N 0.845 109.363 108.800 -0.470 0.000 2.373 254 G HA2 0.317 4.278 3.960 0.001 0.000 0.250 254 G HA3 0.317 4.278 3.960 0.001 0.000 0.250 254 G C -1.925 172.810 174.900 -0.275 0.000 1.304 254 G CA -0.941 43.590 45.100 -0.949 0.000 0.948 254 G HN 1.000 nan 8.290 nan 0.000 0.474 255 L N 0.025 121.164 121.223 -0.140 0.000 2.397 255 L HA 0.714 5.054 4.340 0.001 0.000 0.271 255 L C -0.060 176.760 176.870 -0.082 0.000 1.148 255 L CA -0.865 53.918 54.840 -0.095 0.000 0.825 255 L CB 1.037 43.025 42.059 -0.118 0.000 1.117 255 L HN 0.317 nan 8.230 nan 0.000 0.456 256 V N 3.033 122.850 119.914 -0.161 0.000 2.686 256 V HA 0.521 4.641 4.120 0.001 0.000 0.306 256 V C -0.194 175.746 176.094 -0.256 0.000 1.065 256 V CA -0.604 61.546 62.300 -0.249 0.000 0.894 256 V CB 2.538 34.122 31.823 -0.397 0.000 1.004 256 V HN 0.617 nan 8.190 nan 0.000 0.424 257 V N 3.183 122.944 119.914 -0.255 0.000 2.960 257 V HA 0.824 4.944 4.120 0.001 0.000 0.315 257 V C -2.666 173.234 176.094 -0.323 0.000 1.087 257 V CA -2.635 59.510 62.300 -0.259 0.000 0.982 257 V CB 2.148 33.849 31.823 -0.203 0.000 1.039 257 V HN 0.678 nan 8.190 nan 0.000 0.437 258 P HA 0.266 nan 4.420 nan 0.000 0.274 258 P C 0.132 177.136 177.300 -0.493 0.000 1.231 258 P CA -0.067 62.774 63.100 -0.432 0.000 0.790 258 P CB 1.084 32.390 31.700 -0.656 0.000 0.951 259 Q N 1.023 120.662 119.800 -0.270 0.000 2.181 259 Q HA -0.186 4.155 4.340 0.001 0.000 0.205 259 Q C 1.515 177.432 176.000 -0.139 0.000 0.980 259 Q CA 1.737 57.453 55.803 -0.145 0.000 0.862 259 Q CB -0.706 28.027 28.738 -0.009 0.000 0.905 259 Q HN 0.641 nan 8.270 nan 0.000 0.429 260 Y N -1.868 118.398 120.300 -0.056 0.000 2.665 260 Y HA 0.121 4.671 4.550 0.001 0.000 0.320 260 Y C 0.730 176.592 175.900 -0.063 0.000 1.204 260 Y CA 0.121 58.178 58.100 -0.072 0.000 1.315 260 Y CB -0.578 37.806 38.460 -0.127 0.000 1.033 260 Y HN -0.040 nan 8.280 nan 0.000 0.509 261 M N 2.016 121.512 119.600 -0.173 0.000 3.443 261 M HA 0.159 4.639 4.480 0.001 0.000 0.228 261 M C 1.049 177.326 176.300 -0.038 0.000 1.227 261 M CA -0.082 55.169 55.300 -0.082 0.000 1.321 261 M CB 0.198 32.703 32.600 -0.158 0.000 1.134 261 M HN 0.306 nan 8.290 nan 0.000 0.567 262 K N -0.765 119.635 120.400 -0.000 0.000 2.173 262 K HA -0.225 4.096 4.320 0.001 0.000 0.207 262 K C 1.311 177.915 176.600 0.007 0.000 1.046 262 K CA 1.724 58.015 56.287 0.007 0.000 0.929 262 K CB -0.488 32.026 32.500 0.023 0.000 0.720 262 K HN 0.308 nan 8.250 nan 0.000 0.453 263 N N 0.818 119.525 118.700 0.012 0.000 2.453 263 N HA -0.049 4.692 4.740 0.001 0.000 0.183 263 N C -0.446 175.072 175.510 0.014 0.000 1.041 263 N CA 0.377 53.437 53.050 0.016 0.000 0.900 263 N CB 0.297 38.797 38.487 0.021 0.000 0.961 263 N HN 0.019 nan 8.380 nan 0.000 0.443 264 V N 0.201 120.116 119.914 0.002 0.000 2.547 264 V HA 0.375 4.496 4.120 0.001 0.000 0.299 264 V C 0.595 176.681 176.094 -0.014 0.000 1.040 264 V CA -0.679 61.619 62.300 -0.003 0.000 0.913 264 V CB 1.862 33.679 31.823 -0.010 0.000 0.992 264 V HN 0.209 nan 8.190 nan 0.000 0.449 265 N N 0.446 119.140 118.700 -0.010 0.000 1.893 265 N HA 0.066 4.807 4.740 0.001 0.000 0.232 265 N C -0.023 175.483 175.510 -0.007 0.000 1.392 265 N CA 0.300 53.346 53.050 -0.006 0.000 0.801 265 N CB 1.305 39.796 38.487 0.006 0.000 1.084 265 N HN 0.664 nan 8.380 nan 0.000 0.479 266 S N -0.440 115.249 115.700 -0.018 0.000 2.638 266 S HA 0.494 4.965 4.470 0.001 0.000 0.274 266 S C 0.975 175.522 174.600 -0.088 0.000 1.157 266 S CA -0.597 57.583 58.200 -0.033 0.000 0.826 266 S CB 0.979 64.182 63.200 0.004 0.000 1.139 266 S HN 0.091 nan 8.310 nan 0.000 0.474 267 I N 2.243 122.702 120.570 -0.185 0.000 2.091 267 I HA -0.219 3.951 4.170 0.001 0.000 0.239 267 I C 2.638 178.645 176.117 -0.183 0.000 1.061 267 I CA 2.048 63.141 61.300 -0.344 0.000 1.317 267 I CB -0.585 36.889 38.000 -0.876 0.000 1.031 267 I HN 0.865 nan 8.210 nan 0.000 0.401 268 E N 1.017 121.206 120.200 -0.019 0.000 2.114 268 E HA -0.317 4.034 4.350 0.001 0.000 0.199 268 E C 1.410 178.043 176.600 0.055 0.000 1.008 268 E CA 1.952 58.410 56.400 0.098 0.000 0.810 268 E CB -0.698 29.093 29.700 0.152 0.000 0.739 268 E HN 0.489 nan 8.360 nan 0.000 0.456 269 D N 1.057 121.474 120.400 0.029 0.000 2.265 269 D HA -0.095 4.545 4.640 0.001 0.000 0.208 269 D C 2.041 178.380 176.300 0.064 0.000 0.977 269 D CA 0.618 54.641 54.000 0.039 0.000 0.871 269 D CB -0.211 40.602 40.800 0.022 0.000 0.925 269 D HN 0.262 nan 8.370 nan 0.000 0.485 270 L N 0.412 121.659 121.223 0.040 0.000 2.265 270 L HA -0.144 4.197 4.340 0.001 0.000 0.215 270 L C 2.331 179.397 176.870 0.326 0.000 1.117 270 L CA 0.856 55.776 54.840 0.132 0.000 0.782 270 L CB -0.127 41.848 42.059 -0.141 0.000 0.914 270 L HN 0.004 nan 8.230 nan 0.000 0.441 271 K N 0.079 120.612 120.400 0.221 0.000 2.025 271 K HA -0.070 4.251 4.320 0.001 0.000 0.207 271 K C 1.029 177.729 176.600 0.167 0.000 1.049 271 K CA 0.820 57.251 56.287 0.239 0.000 0.933 271 K CB -0.024 32.573 32.500 0.161 0.000 0.714 271 K HN 0.219 nan 8.250 nan 0.000 0.438 272 K N 0.000 120.472 120.400 0.120 0.000 2.780 272 K HA 0.000 4.321 4.320 0.001 0.000 0.191 272 K CA 0.000 56.336 56.287 0.082 0.000 0.838 272 K CB 0.000 32.537 32.500 0.062 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543