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 2i4c_1_A DATA FIRST_RESID 52 DATA SEQUENCE PEMMPETANI KLGYIPIVEA APLIIAQEKG FFAKYGMTGV EVSKQANWAS DATA SEQUENCE ARDNVTIGSQ GGGIDGGQWQ MPMPHLITEG IITNGNKVPM YVLAQLITQG DATA SEQUENCE NGIAVAPMHE GKGVNLDITK AADYIKGFNK TNGRKFKAAH TFPNVNQDFW DATA SEQUENCE IRYWFAAGGV DPDTDIDLLA VPPAETVQGM RNGTMDAFST GDPWPYRIVT DATA SEQUENCE ENIGYMAGLT AQIWPYHPEE YLAIRADWVD KNPKATKALL KGIMEAQQWI DATA SEQUENCE DDPKNRPEVV QIVSGRNYFN VPTTILESPF KGQYTMGDGQ PAIDDFQKGP DATA SEQUENCE LYWKDGIGNV SYPYKSHDLW FLTESIRWGF HKNAIPDLDT AQKIIDKVNR DATA SEQUENCE EDLWREAATE AGFTADIPSS TSRGVETFFD GITFDPANPS AYLQSLAIKK DATA SEQUENCE V 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.306 177.300 0.011 0.000 1.155 52 P CA 0.000 63.105 63.100 0.008 0.000 0.800 52 P CB 0.000 31.702 31.700 0.004 0.000 0.726 53 E N -0.038 120.168 120.200 0.011 0.000 2.268 53 E HA -0.028 4.586 4.350 0.439 0.000 0.195 53 E C 1.105 177.716 176.600 0.020 0.000 0.995 53 E CA 0.972 57.379 56.400 0.012 0.000 0.836 53 E CB -0.042 29.664 29.700 0.009 0.000 0.763 53 E HN 0.276 nan 8.360 nan 0.000 0.491 54 M N -0.544 119.074 119.600 0.030 0.000 2.461 54 M HA 0.166 4.909 4.480 0.439 0.000 0.255 54 M C 0.657 176.993 176.300 0.059 0.000 1.137 54 M CA -0.006 55.325 55.300 0.050 0.000 1.086 54 M CB -0.431 32.210 32.600 0.068 0.000 1.356 54 M HN 0.096 nan 8.290 nan 0.000 0.487 55 M N 4.916 124.541 119.600 0.042 0.000 2.390 55 M HA 0.109 4.853 4.480 0.439 0.000 0.353 55 M C -2.119 174.204 176.300 0.038 0.000 1.623 55 M CA -1.806 53.518 55.300 0.040 0.000 1.065 55 M CB -0.048 32.566 32.600 0.023 0.000 2.025 55 M HN -0.142 nan 8.290 nan 0.000 0.461 56 P HA 0.010 nan 4.420 nan 0.000 0.268 56 P C -0.403 176.903 177.300 0.010 0.000 1.205 56 P CA 0.176 63.304 63.100 0.047 0.000 0.771 56 P CB 0.474 32.229 31.700 0.091 0.000 0.858 57 E N -0.133 120.046 120.200 -0.035 0.000 2.209 57 E HA -0.081 4.532 4.350 0.439 0.000 0.196 57 E C 0.900 177.473 176.600 -0.045 0.000 0.993 57 E CA 1.385 57.748 56.400 -0.063 0.000 0.819 57 E CB -0.174 29.448 29.700 -0.130 0.000 0.745 57 E HN 0.477 nan 8.360 nan 0.000 0.477 58 T N -2.289 112.254 114.554 -0.020 0.000 2.982 58 T HA 0.577 5.190 4.350 0.439 0.000 0.321 58 T C -0.515 174.242 174.700 0.095 0.000 1.229 58 T CA -0.243 61.877 62.100 0.034 0.000 1.044 58 T CB 1.483 70.376 68.868 0.042 0.000 1.184 58 T HN -0.091 nan 8.240 nan 0.000 0.477 59 A N 3.605 126.477 122.820 0.088 0.000 2.275 59 A HA 0.384 4.967 4.320 0.439 0.000 0.212 59 A C 0.552 178.192 177.584 0.093 0.000 1.201 59 A CA -0.107 51.985 52.037 0.090 0.000 0.843 59 A CB -0.506 18.531 19.000 0.062 0.000 0.873 59 A HN 0.813 nan 8.150 nan 0.000 0.492 60 N N -0.676 118.101 118.700 0.129 0.000 2.456 60 N HA 0.725 5.728 4.740 0.439 0.000 0.296 60 N C -1.002 174.618 175.510 0.183 0.000 1.102 60 N CA -0.300 52.820 53.050 0.117 0.000 0.924 60 N CB 2.064 40.615 38.487 0.106 0.000 1.186 60 N HN 0.302 nan 8.380 nan 0.000 0.492 61 I N 0.544 121.130 120.570 0.026 0.000 2.763 61 I HA 0.186 4.619 4.170 0.439 0.000 0.292 61 I C -1.934 174.089 176.117 -0.157 0.000 1.610 61 I CA -0.691 60.531 61.300 -0.130 0.000 1.002 61 I CB 1.720 39.478 38.000 -0.404 0.000 1.416 61 I HN 0.372 nan 8.210 nan 0.000 0.479 62 K N 7.396 127.695 120.400 -0.167 0.000 2.367 62 K HA 0.659 5.242 4.320 0.439 0.000 0.263 62 K C -2.039 174.494 176.600 -0.111 0.000 1.000 62 K CA -0.246 55.984 56.287 -0.096 0.000 0.891 62 K CB 0.947 33.420 32.500 -0.044 0.000 1.117 62 K HN 0.540 nan 8.250 nan 0.000 0.443 63 L N 3.722 124.903 121.223 -0.069 0.000 2.313 63 L HA 0.572 5.176 4.340 0.439 0.000 0.283 63 L C 0.620 177.510 176.870 0.034 0.000 1.013 63 L CA -1.162 53.660 54.840 -0.029 0.000 0.816 63 L CB 2.048 44.093 42.059 -0.022 0.000 1.236 63 L HN 0.796 nan 8.230 nan 0.000 0.419 64 G N 1.904 110.692 108.800 -0.021 0.000 2.476 64 G HA2 0.474 4.697 3.960 0.439 0.000 0.286 64 G HA3 0.474 4.697 3.960 0.439 0.000 0.286 64 G C -1.371 173.509 174.900 -0.034 0.000 1.177 64 G CA -0.096 44.961 45.100 -0.071 0.000 0.870 64 G HN 0.628 nan 8.290 nan 0.000 0.528 65 Y N -0.529 119.666 120.300 -0.174 0.000 2.609 65 Y HA 0.719 5.526 4.550 0.427 0.000 0.336 65 Y C -1.307 174.460 175.900 -0.222 0.000 1.129 65 Y CA -1.814 56.201 58.100 -0.141 0.000 1.040 65 Y CB 1.449 39.932 38.460 0.038 0.000 1.310 65 Y HN 0.391 nan 8.280 nan 0.000 0.460 66 I N 3.498 123.903 120.570 -0.274 0.000 2.441 66 I HA 0.314 4.748 4.170 0.439 0.000 0.295 66 I C -2.315 173.742 176.117 -0.100 0.000 0.994 66 I CA -2.761 58.256 61.300 -0.471 0.000 1.144 66 I CB 2.212 39.771 38.000 -0.735 0.000 1.314 66 I HN 0.534 nan 8.210 nan 0.000 0.445 67 P HA 0.124 nan 4.420 nan 0.000 0.235 67 P C -0.620 176.157 177.300 -0.872 0.000 1.670 67 P CA 0.492 63.394 63.100 -0.331 0.000 1.017 67 P CB -0.619 30.965 31.700 -0.193 0.000 1.945 68 I N -2.526 117.712 120.570 -0.554 0.000 3.074 68 I HA 0.308 4.741 4.170 0.439 0.000 0.310 68 I C 1.567 177.763 176.117 0.133 0.000 1.153 68 I CA -1.393 59.734 61.300 -0.288 0.000 0.993 68 I CB 1.992 40.027 38.000 0.059 0.000 1.237 68 I HN -0.242 nan 8.210 nan 0.000 0.443 69 V N -0.647 119.459 119.914 0.321 0.000 2.660 69 V HA -0.207 4.176 4.120 0.439 0.000 0.257 69 V C 1.796 178.214 176.094 0.539 0.000 1.088 69 V CA 1.928 64.568 62.300 0.566 0.000 1.106 69 V CB -1.380 30.679 31.823 0.393 0.000 0.686 69 V HN 0.941 nan 8.190 nan 0.000 0.481 70 E N 1.564 121.996 120.200 0.386 0.000 2.265 70 E HA 0.014 4.627 4.350 0.439 0.000 0.196 70 E C 2.191 179.032 176.600 0.401 0.000 0.996 70 E CA 1.435 58.049 56.400 0.358 0.000 0.832 70 E CB -0.566 29.319 29.700 0.309 0.000 0.756 70 E HN 0.785 nan 8.360 nan 0.000 0.491 71 A N 0.559 123.633 122.820 0.422 0.000 2.169 71 A HA 0.218 4.801 4.320 0.439 0.000 0.212 71 A C 2.228 179.926 177.584 0.189 0.000 1.153 71 A CA 0.880 53.120 52.037 0.338 0.000 0.756 71 A CB -0.394 18.882 19.000 0.460 0.000 0.813 71 A HN 0.261 nan 8.150 nan 0.000 0.471 72 A N 1.320 124.284 122.820 0.241 0.000 1.896 72 A HA -0.181 4.403 4.320 0.439 0.000 0.220 72 A C 0.213 177.716 177.584 -0.134 0.000 1.206 72 A CA 2.301 54.324 52.037 -0.023 0.000 0.647 72 A CB -1.796 17.145 19.000 -0.098 0.000 0.828 72 A HN 0.454 nan 8.150 nan 0.000 0.455 73 P HA -0.132 nan 4.420 nan 0.000 0.216 73 P C 1.466 178.709 177.300 -0.095 0.000 1.150 73 P CA 0.941 63.999 63.100 -0.069 0.000 0.837 73 P CB -0.140 31.607 31.700 0.079 0.000 0.786 74 L N -1.506 119.717 121.223 -0.001 0.000 2.027 74 L HA -0.147 4.456 4.340 0.439 0.000 0.206 74 L C 2.432 179.269 176.870 -0.054 0.000 1.074 74 L CA 1.463 56.346 54.840 0.071 0.000 0.745 74 L CB -0.869 41.262 42.059 0.120 0.000 0.898 74 L HN -0.069 nan 8.230 nan 0.000 0.433 75 I N -0.341 120.073 120.570 -0.260 0.000 2.179 75 I HA -0.288 4.146 4.170 0.439 0.000 0.242 75 I C 2.431 178.302 176.117 -0.409 0.000 1.088 75 I CA 1.084 62.071 61.300 -0.520 0.000 1.357 75 I CB -0.196 37.251 38.000 -0.921 0.000 1.051 75 I HN 0.184 nan 8.210 nan 0.000 0.409 76 I N 1.071 121.446 120.570 -0.324 0.000 2.252 76 I HA -0.200 4.233 4.170 0.439 0.000 0.245 76 I C 2.878 178.877 176.117 -0.197 0.000 1.102 76 I CA 1.486 62.639 61.300 -0.245 0.000 1.385 76 I CB -1.552 36.367 38.000 -0.135 0.000 1.064 76 I HN 0.160 nan 8.210 nan 0.000 0.414 77 A N 0.336 122.979 122.820 -0.296 0.000 1.940 77 A HA -0.289 4.295 4.320 0.439 0.000 0.219 77 A C 2.282 179.594 177.584 -0.452 0.000 1.176 77 A CA 2.199 53.916 52.037 -0.533 0.000 0.631 77 A CB -0.582 17.548 19.000 -1.451 0.000 0.814 77 A HN 0.469 nan 8.150 nan 0.000 0.446 78 Q N -0.303 119.395 119.800 -0.170 0.000 1.969 78 Q HA -0.118 4.485 4.340 0.439 0.000 0.198 78 Q C 1.873 177.856 176.000 -0.028 0.000 0.978 78 Q CA 1.881 57.779 55.803 0.158 0.000 0.830 78 Q CB -0.329 28.563 28.738 0.257 0.000 0.896 78 Q HN 0.541 nan 8.270 nan 0.000 0.431 79 E N 0.227 120.356 120.200 -0.118 0.000 2.153 79 E HA -0.118 4.496 4.350 0.439 0.000 0.194 79 E C 1.191 177.628 176.600 -0.273 0.000 0.988 79 E CA 0.877 57.183 56.400 -0.156 0.000 0.811 79 E CB 0.061 29.651 29.700 -0.183 0.000 0.746 79 E HN 0.242 nan 8.360 nan 0.000 0.466 80 K N -0.425 119.724 120.400 -0.418 0.000 2.410 80 K HA 0.151 4.734 4.320 0.439 0.000 0.200 80 K C 0.906 177.002 176.600 -0.840 0.000 1.023 80 K CA 0.422 56.282 56.287 -0.711 0.000 1.149 80 K CB 0.571 32.423 32.500 -1.080 0.000 0.859 80 K HN 0.217 nan 8.250 nan 0.000 0.514 81 G N 1.279 109.778 108.800 -0.502 0.000 2.155 81 G HA2 -0.299 3.925 3.960 0.439 0.000 0.257 81 G HA3 -0.299 3.925 3.960 0.439 0.000 0.257 81 G C 0.716 175.398 174.900 -0.362 0.000 0.983 81 G CA 0.227 45.099 45.100 -0.380 0.000 0.676 81 G HN 0.265 nan 8.290 nan 0.000 0.528 82 F N -0.378 119.442 119.950 -0.216 0.000 2.186 82 F HA 0.237 5.028 4.527 0.441 0.000 0.299 82 F C 2.437 178.264 175.800 0.044 0.000 1.090 82 F CA 1.141 59.048 58.000 -0.155 0.000 1.307 82 F CB -0.554 38.280 39.000 -0.277 0.000 1.019 82 F HN 0.199 nan 8.300 nan 0.000 0.489 83 F N 0.269 120.338 119.950 0.199 0.000 2.113 83 F HA -0.083 4.704 4.527 0.434 0.000 0.297 83 F C 2.526 178.406 175.800 0.135 0.000 1.103 83 F CA 0.785 58.892 58.000 0.178 0.000 1.248 83 F CB -1.453 37.610 39.000 0.104 0.000 0.999 83 F HN -0.063 nan 8.300 nan 0.000 0.475 84 A N -0.091 122.875 122.820 0.243 0.000 1.908 84 A HA -0.265 4.318 4.320 0.439 0.000 0.218 84 A C 2.297 179.900 177.584 0.032 0.000 1.181 84 A CA 1.926 54.024 52.037 0.101 0.000 0.627 84 A CB -0.891 18.119 19.000 0.017 0.000 0.818 84 A HN 0.366 nan 8.150 nan 0.000 0.445 85 K N -1.583 118.795 120.400 -0.038 0.000 2.127 85 K HA -0.211 4.373 4.320 0.439 0.000 0.208 85 K C 0.946 177.358 176.600 -0.314 0.000 1.047 85 K CA 1.924 58.077 56.287 -0.224 0.000 0.927 85 K CB -0.311 31.985 32.500 -0.340 0.000 0.716 85 K HN 0.566 nan 8.250 nan 0.000 0.450 86 Y N -0.700 119.655 120.300 0.091 0.000 2.493 86 Y HA 0.223 5.037 4.550 0.440 0.000 0.275 86 Y C 1.351 177.300 175.900 0.082 0.000 1.183 86 Y CA 0.381 58.533 58.100 0.087 0.000 1.258 86 Y CB 0.989 39.520 38.460 0.118 0.000 1.108 86 Y HN 0.383 nan 8.280 nan 0.000 0.521 87 G N -0.758 108.134 108.800 0.153 0.000 2.213 87 G HA2 -0.241 3.982 3.960 0.439 0.000 0.236 87 G HA3 -0.241 3.982 3.960 0.439 0.000 0.236 87 G C 0.328 175.300 174.900 0.121 0.000 0.991 87 G CA -0.244 44.925 45.100 0.114 0.000 0.629 87 G HN 0.049 nan 8.290 nan 0.000 0.517 88 M N 3.275 122.974 119.600 0.166 0.000 3.213 88 M HA 0.288 5.031 4.480 0.439 0.000 0.275 88 M C 1.717 178.073 176.300 0.094 0.000 1.424 88 M CA 0.780 56.148 55.300 0.113 0.000 1.561 88 M CB -0.590 32.058 32.600 0.079 0.000 1.109 88 M HN 0.403 nan 8.290 nan 0.000 0.552 89 T N -3.265 111.331 114.554 0.070 0.000 3.129 89 T HA 0.172 4.786 4.350 0.439 0.000 0.251 89 T C 1.253 175.974 174.700 0.036 0.000 1.117 89 T CA 0.451 62.584 62.100 0.055 0.000 1.034 89 T CB 0.065 68.955 68.868 0.037 0.000 0.968 89 T HN 0.630 nan 8.240 nan 0.000 0.526 90 G N 1.079 109.894 108.800 0.024 0.000 4.044 90 G HA2 0.489 4.712 3.960 0.439 0.000 0.297 90 G HA3 0.489 4.712 3.960 0.439 0.000 0.297 90 G C -0.191 174.699 174.900 -0.017 0.000 1.101 90 G CA -0.383 44.726 45.100 0.015 0.000 0.884 90 G HN 0.419 nan 8.290 nan 0.000 0.538 91 V N 0.914 120.792 119.914 -0.061 0.000 2.488 91 V HA 0.221 4.604 4.120 0.439 0.000 0.277 91 V C -0.068 175.997 176.094 -0.049 0.000 1.046 91 V CA -0.175 62.034 62.300 -0.151 0.000 0.986 91 V CB 1.187 32.763 31.823 -0.412 0.000 0.989 91 V HN 0.382 nan 8.190 nan 0.000 0.475 92 E N 3.571 123.746 120.200 -0.043 0.000 2.114 92 E HA 0.356 4.970 4.350 0.439 0.000 0.266 92 E C -1.097 175.532 176.600 0.048 0.000 0.896 92 E CA -0.558 55.852 56.400 0.016 0.000 0.750 92 E CB 2.007 31.713 29.700 0.009 0.000 1.121 92 E HN 0.471 nan 8.360 nan 0.000 0.413 93 V N 3.133 123.121 119.914 0.122 0.000 2.322 93 V HA 0.062 4.445 4.120 0.439 0.000 0.258 93 V C 0.251 176.534 176.094 0.314 0.000 1.074 93 V CA -0.165 62.261 62.300 0.210 0.000 0.909 93 V CB 0.663 32.614 31.823 0.213 0.000 1.090 93 V HN 0.506 nan 8.190 nan 0.000 0.486 94 S N 5.111 120.960 115.700 0.249 0.000 2.452 94 S HA 0.323 5.057 4.470 0.439 0.000 0.284 94 S C 0.024 174.647 174.600 0.038 0.000 1.171 94 S CA -0.687 57.605 58.200 0.153 0.000 1.064 94 S CB 0.387 63.609 63.200 0.036 0.000 0.967 94 S HN 0.747 nan 8.310 nan 0.000 0.484 95 K N 4.006 124.323 120.400 -0.138 0.000 2.416 95 K HA 0.098 4.681 4.320 0.439 0.000 0.283 95 K C -0.262 176.071 176.600 -0.446 0.000 1.037 95 K CA -0.227 55.627 56.287 -0.720 0.000 0.995 95 K CB 0.321 32.510 32.500 -0.518 0.000 0.938 95 K HN 0.599 nan 8.250 nan 0.000 0.475 96 Q N 2.403 121.884 119.800 -0.532 0.000 2.235 96 Q HA 0.178 4.781 4.340 0.439 0.000 0.250 96 Q C 0.665 176.453 176.000 -0.354 0.000 0.909 96 Q CA -0.078 55.497 55.803 -0.380 0.000 0.910 96 Q CB 1.769 30.245 28.738 -0.436 0.000 1.223 96 Q HN 0.799 nan 8.270 nan 0.000 0.432 97 A N 3.379 126.059 122.820 -0.232 0.000 1.933 97 A HA -0.163 4.420 4.320 0.439 0.000 0.218 97 A C 0.430 177.897 177.584 -0.195 0.000 1.175 97 A CA 2.016 53.948 52.037 -0.175 0.000 0.628 97 A CB -0.247 18.692 19.000 -0.101 0.000 0.814 97 A HN 0.906 nan 8.150 nan 0.000 0.444 98 N N -5.931 112.627 118.700 -0.236 0.000 3.261 98 N HA 0.197 5.201 4.740 0.439 0.000 0.248 98 N C -0.174 175.165 175.510 -0.285 0.000 1.498 98 N CA -0.499 52.401 53.050 -0.250 0.000 0.884 98 N CB -0.321 38.138 38.487 -0.046 0.000 1.428 98 N HN 0.061 nan 8.380 nan 0.000 0.517 99 W N -0.532 120.736 121.300 -0.054 0.000 2.388 99 W HA 0.122 5.062 4.660 0.466 0.000 0.294 99 W C 2.300 178.677 176.519 -0.237 0.000 1.212 99 W CA 1.429 58.640 57.345 -0.224 0.000 1.271 99 W CB -0.204 29.026 29.460 -0.384 0.000 1.126 99 W HN 0.775 nan 8.180 nan 0.000 0.535 100 A N -0.564 122.397 122.820 0.235 0.000 1.902 100 A HA -0.237 4.347 4.320 0.439 0.000 0.217 100 A C 1.980 179.656 177.584 0.155 0.000 1.181 100 A CA 2.111 54.321 52.037 0.288 0.000 0.623 100 A CB -1.213 17.978 19.000 0.319 0.000 0.818 100 A HN 0.189 nan 8.150 nan 0.000 0.443 101 S N -0.550 115.197 115.700 0.079 0.000 2.383 101 S HA 0.009 4.742 4.470 0.439 0.000 0.227 101 S C 2.165 176.790 174.600 0.040 0.000 1.026 101 S CA 1.436 59.657 58.200 0.034 0.000 0.981 101 S CB -0.452 62.731 63.200 -0.028 0.000 0.818 101 S HN 0.789 nan 8.310 nan 0.000 0.472 102 A N 2.147 124.978 122.820 0.018 0.000 1.902 102 A HA -0.092 4.491 4.320 0.439 0.000 0.217 102 A C 2.224 180.021 177.584 0.355 0.000 1.181 102 A CA 1.615 53.685 52.037 0.055 0.000 0.623 102 A CB -0.785 18.148 19.000 -0.113 0.000 0.818 102 A HN 0.613 nan 8.150 nan 0.000 0.443 103 R N -0.288 120.421 120.500 0.348 0.000 2.073 103 R HA -0.179 4.424 4.340 0.439 0.000 0.234 103 R C 1.394 177.802 176.300 0.179 0.000 1.134 103 R CA 1.980 58.249 56.100 0.283 0.000 0.952 103 R CB -0.479 29.923 30.300 0.170 0.000 0.850 103 R HN 0.449 nan 8.270 nan 0.000 0.433 104 D N 0.476 120.962 120.400 0.143 0.000 2.117 104 D HA -0.145 4.759 4.640 0.439 0.000 0.197 104 D C 1.599 177.954 176.300 0.093 0.000 0.987 104 D CA 1.035 55.095 54.000 0.099 0.000 0.829 104 D CB -0.474 40.374 40.800 0.080 0.000 0.961 104 D HN 0.271 nan 8.370 nan 0.000 0.460 105 N N 0.368 119.132 118.700 0.107 0.000 2.244 105 N HA -0.107 4.896 4.740 0.439 0.000 0.183 105 N C 1.859 177.442 175.510 0.121 0.000 1.016 105 N CA 0.276 53.381 53.050 0.092 0.000 0.866 105 N CB -0.250 38.275 38.487 0.064 0.000 0.980 105 N HN 0.084 nan 8.380 nan 0.000 0.430 106 V N 1.371 121.405 119.914 0.199 0.000 2.719 106 V HA -0.120 4.264 4.120 0.439 0.000 0.252 106 V C 2.299 178.435 176.094 0.070 0.000 1.065 106 V CA 2.047 64.454 62.300 0.179 0.000 1.086 106 V CB -0.729 31.266 31.823 0.287 0.000 0.700 106 V HN 0.489 nan 8.190 nan 0.000 0.467 107 T N -0.548 114.039 114.554 0.055 0.000 2.821 107 T HA -0.165 4.448 4.350 0.439 0.000 0.267 107 T C 1.802 176.519 174.700 0.029 0.000 1.046 107 T CA 1.793 63.905 62.100 0.020 0.000 1.139 107 T CB -0.593 68.289 68.868 0.022 0.000 0.871 107 T HN 0.686 nan 8.240 nan 0.000 0.454 108 I N -0.810 119.786 120.570 0.042 0.000 2.716 108 I HA 0.460 4.894 4.170 0.439 0.000 0.259 108 I C 1.318 177.460 176.117 0.042 0.000 1.172 108 I CA 0.291 61.613 61.300 0.038 0.000 1.478 108 I CB -1.139 36.883 38.000 0.037 0.000 1.104 108 I HN 0.539 nan 8.210 nan 0.000 0.439 109 G N 1.710 110.541 108.800 0.051 0.000 2.795 109 G HA2 -0.277 3.946 3.960 0.439 0.000 0.664 109 G HA3 -0.277 3.946 3.960 0.439 0.000 0.664 109 G C 0.496 175.428 174.900 0.052 0.000 1.381 109 G CA 0.135 45.269 45.100 0.056 0.000 0.853 109 G HN 0.639 nan 8.290 nan 0.000 0.545 110 S N -0.892 114.841 115.700 0.056 0.000 2.383 110 S HA -0.146 4.587 4.470 0.439 0.000 0.227 110 S C 2.108 176.742 174.600 0.056 0.000 1.026 110 S CA 1.898 60.127 58.200 0.049 0.000 0.981 110 S CB -0.250 62.980 63.200 0.050 0.000 0.818 110 S HN 0.997 nan 8.310 nan 0.000 0.472 111 Q N 1.322 121.164 119.800 0.069 0.000 2.226 111 Q HA 0.000 4.604 4.340 0.439 0.000 0.204 111 Q C 1.795 177.821 176.000 0.042 0.000 0.975 111 Q CA 1.353 57.191 55.803 0.058 0.000 0.866 111 Q CB -0.626 28.149 28.738 0.062 0.000 0.915 111 Q HN 0.743 nan 8.270 nan 0.000 0.440 112 G N -1.672 107.152 108.800 0.040 0.000 3.141 112 G HA2 0.281 4.504 3.960 0.439 0.000 0.218 112 G HA3 0.281 4.504 3.960 0.439 0.000 0.218 112 G C 0.744 175.660 174.900 0.028 0.000 1.170 112 G CA 0.223 45.343 45.100 0.032 0.000 0.769 112 G HN 0.518 nan 8.290 nan 0.000 0.546 113 G N -1.441 107.377 108.800 0.029 0.000 2.176 113 G HA2 -0.036 4.188 3.960 0.439 0.000 0.232 113 G HA3 -0.036 4.188 3.960 0.439 0.000 0.232 113 G C 0.806 175.718 174.900 0.021 0.000 0.986 113 G CA 0.272 45.386 45.100 0.022 0.000 0.643 113 G HN 0.945 nan 8.290 nan 0.000 0.522 114 G N -0.180 108.637 108.800 0.029 0.000 3.022 114 G HA2 0.798 5.021 3.960 0.439 0.000 0.157 114 G HA3 0.798 5.021 3.960 0.439 0.000 0.157 114 G C 0.360 175.277 174.900 0.028 0.000 1.468 114 G CA -0.157 44.962 45.100 0.032 0.000 1.058 114 G HN 1.364 nan 8.290 nan 0.000 0.581 115 I N -3.030 117.566 120.570 0.044 0.000 2.892 115 I HA 0.514 4.948 4.170 0.439 0.000 0.306 115 I C -0.521 175.612 176.117 0.026 0.000 1.078 115 I CA -0.878 60.439 61.300 0.028 0.000 1.032 115 I CB 2.752 40.776 38.000 0.041 0.000 1.229 115 I HN 0.263 nan 8.210 nan 0.000 0.435 116 D N 2.507 122.868 120.400 -0.064 0.000 2.333 116 D HA 0.263 5.167 4.640 0.439 0.000 0.208 116 D C 0.790 177.046 176.300 -0.074 0.000 0.984 116 D CA 1.024 54.932 54.000 -0.152 0.000 0.873 116 D CB 1.011 41.488 40.800 -0.538 0.000 0.935 116 D HN 0.897 nan 8.370 nan 0.000 0.521 117 G N -1.096 107.729 108.800 0.042 0.000 2.356 117 G HA2 0.449 4.673 3.960 0.439 0.000 0.281 117 G HA3 0.449 4.673 3.960 0.439 0.000 0.281 117 G C -0.413 174.647 174.900 0.267 0.000 1.246 117 G CA 0.010 45.270 45.100 0.267 0.000 0.889 117 G HN 0.432 nan 8.290 nan 0.000 0.486 118 G N -1.390 107.604 108.800 0.323 0.000 2.347 118 G HA2 0.468 4.691 3.960 0.439 0.000 0.224 118 G HA3 0.468 4.691 3.960 0.439 0.000 0.224 118 G C -0.994 173.820 174.900 -0.144 0.000 1.318 118 G CA 0.401 45.507 45.100 0.010 0.000 1.016 118 G HN 0.962 nan 8.290 nan 0.000 0.469 119 Q N -0.255 119.328 119.800 -0.361 0.000 2.261 119 Q HA 0.563 5.167 4.340 0.439 0.000 0.252 119 Q C -1.444 174.264 176.000 -0.487 0.000 0.915 119 Q CA -0.464 55.234 55.803 -0.175 0.000 0.915 119 Q CB 0.804 29.582 28.738 0.068 0.000 1.204 119 Q HN 0.485 nan 8.270 nan 0.000 0.421 120 W N 1.749 123.257 121.300 0.347 0.000 3.107 120 W HA 0.339 5.246 4.660 0.411 0.000 0.331 120 W C -0.673 175.804 176.519 -0.070 0.000 1.204 120 W CA -0.744 56.692 57.345 0.151 0.000 1.184 120 W CB 1.542 31.040 29.460 0.063 0.000 1.421 120 W HN 0.498 nan 8.180 nan 0.000 0.544 121 Q N 2.025 121.663 119.800 -0.270 0.000 2.259 121 Q HA 0.467 5.070 4.340 0.439 0.000 0.246 121 Q C -0.048 175.822 176.000 -0.218 0.000 0.920 121 Q CA -0.661 54.956 55.803 -0.308 0.000 0.895 121 Q CB 1.156 29.505 28.738 -0.648 0.000 1.220 121 Q HN 0.177 nan 8.270 nan 0.000 0.439 122 M N 3.088 122.464 119.600 -0.374 0.000 2.314 122 M HA 0.263 5.006 4.480 0.439 0.000 0.342 122 M C -2.063 174.013 176.300 -0.373 0.000 1.171 122 M CA -2.228 52.702 55.300 -0.616 0.000 1.098 122 M CB 0.874 32.498 32.600 -1.628 0.000 1.559 122 M HN 0.349 nan 8.290 nan 0.000 0.459 123 P HA 0.270 nan 4.420 nan 0.000 0.215 123 P C 0.542 177.864 177.300 0.036 0.000 1.872 123 P CA 0.008 63.019 63.100 -0.147 0.000 0.996 123 P CB 0.012 31.539 31.700 -0.288 0.000 1.772 124 M N 0.384 119.954 119.600 -0.049 0.000 2.106 124 M HA -0.124 4.620 4.480 0.439 0.000 0.259 124 M C -0.732 175.434 176.300 -0.223 0.000 1.068 124 M CA 2.612 57.849 55.300 -0.105 0.000 1.100 124 M CB -1.983 30.551 32.600 -0.109 0.000 1.351 124 M HN 0.084 nan 8.290 nan 0.000 0.404 125 P HA -0.140 nan 4.420 nan 0.000 0.216 125 P C 0.738 177.858 177.300 -0.301 0.000 1.150 125 P CA 1.483 64.323 63.100 -0.434 0.000 0.837 125 P CB -0.209 31.225 31.700 -0.442 0.000 0.786 126 H N -1.212 117.751 119.070 -0.178 0.000 2.357 126 H HA 0.001 4.816 4.556 0.431 0.000 0.301 126 H C 1.932 177.182 175.328 -0.130 0.000 1.082 126 H CA 0.951 56.930 56.048 -0.115 0.000 1.342 126 H CB -1.373 28.350 29.762 -0.065 0.000 1.389 126 H HN 0.051 nan 8.280 nan 0.000 0.511 127 L N -0.123 121.096 121.223 -0.007 0.000 2.083 127 L HA -0.115 4.488 4.340 0.439 0.000 0.209 127 L C 2.074 178.881 176.870 -0.105 0.000 1.083 127 L CA 1.080 55.857 54.840 -0.106 0.000 0.752 127 L CB -0.374 41.605 42.059 -0.134 0.000 0.899 127 L HN 0.268 nan 8.230 nan 0.000 0.433 128 I N -0.677 119.812 120.570 -0.135 0.000 2.353 128 I HA -0.213 4.220 4.170 0.439 0.000 0.248 128 I C 2.506 178.545 176.117 -0.130 0.000 1.119 128 I CA 1.162 62.373 61.300 -0.148 0.000 1.417 128 I CB -0.440 37.411 38.000 -0.248 0.000 1.078 128 I HN 0.200 nan 8.210 nan 0.000 0.421 129 T N 0.353 114.821 114.554 -0.143 0.000 2.720 129 T HA -0.156 4.457 4.350 0.439 0.000 0.268 129 T C 1.595 176.252 174.700 -0.072 0.000 1.037 129 T CA 1.251 63.280 62.100 -0.118 0.000 1.144 129 T CB -0.142 68.653 68.868 -0.121 0.000 0.864 129 T HN 0.266 nan 8.240 nan 0.000 0.444 130 E N 0.094 120.259 120.200 -0.057 0.000 2.489 130 E HA 0.192 4.805 4.350 0.439 0.000 0.193 130 E C 1.599 178.175 176.600 -0.040 0.000 1.057 130 E CA 0.329 56.706 56.400 -0.038 0.000 0.866 130 E CB -0.204 29.478 29.700 -0.029 0.000 0.916 130 E HN 0.582 nan 8.360 nan 0.000 0.500 131 G N 1.793 110.563 108.800 -0.050 0.000 2.168 131 G HA2 -0.326 3.898 3.960 0.439 0.000 0.257 131 G HA3 -0.326 3.898 3.960 0.439 0.000 0.257 131 G C 1.041 175.920 174.900 -0.034 0.000 0.997 131 G CA 0.684 45.762 45.100 -0.037 0.000 0.708 131 G HN 0.391 nan 8.290 nan 0.000 0.520 132 I N 0.211 120.744 120.570 -0.062 0.000 2.315 132 I HA -0.047 4.386 4.170 0.439 0.000 0.248 132 I C 2.393 178.481 176.117 -0.047 0.000 1.117 132 I CA 1.902 63.157 61.300 -0.077 0.000 1.404 132 I CB -0.142 37.735 38.000 -0.204 0.000 1.071 132 I HN 0.534 nan 8.210 nan 0.000 0.419 133 I N -2.190 118.358 120.570 -0.036 0.000 3.927 133 I HA 0.197 4.630 4.170 0.439 0.000 0.332 133 I C 0.727 176.872 176.117 0.046 0.000 1.485 133 I CA 0.030 61.344 61.300 0.024 0.000 1.131 133 I CB -0.126 37.926 38.000 0.088 0.000 1.092 133 I HN 0.035 nan 8.210 nan 0.000 0.410 134 T N -2.960 111.604 114.554 0.017 0.000 3.339 134 T HA 0.249 4.862 4.350 0.439 0.000 0.292 134 T C 0.584 175.294 174.700 0.016 0.000 1.012 134 T CA -0.340 61.773 62.100 0.021 0.000 0.937 134 T CB -0.546 68.323 68.868 0.002 0.000 1.164 134 T HN 0.362 nan 8.240 nan 0.000 0.509 135 N N 1.211 119.920 118.700 0.016 0.000 2.727 135 N HA -0.185 4.818 4.740 0.439 0.000 0.249 135 N C 1.175 176.690 175.510 0.008 0.000 1.048 135 N CA 1.610 54.669 53.050 0.014 0.000 0.714 135 N CB -1.479 37.018 38.487 0.017 0.000 0.959 135 N HN 1.290 nan 8.380 nan 0.000 0.544 136 G N -0.579 108.223 108.800 0.003 0.000 2.176 136 G HA2 -0.368 3.856 3.960 0.439 0.000 0.253 136 G HA3 -0.368 3.856 3.960 0.439 0.000 0.253 136 G C -0.034 174.864 174.900 -0.003 0.000 0.979 136 G CA 0.286 45.386 45.100 0.000 0.000 0.641 136 G HN 0.833 nan 8.290 nan 0.000 0.530 137 N N 0.776 119.474 118.700 -0.004 0.000 2.555 137 N HA 0.295 5.298 4.740 0.439 0.000 0.244 137 N C 0.155 175.654 175.510 -0.019 0.000 1.114 137 N CA -0.394 52.652 53.050 -0.007 0.000 0.963 137 N CB -0.041 38.445 38.487 -0.001 0.000 1.276 137 N HN 0.265 nan 8.380 nan 0.000 0.510 138 K N 2.314 122.701 120.400 -0.022 0.000 2.378 138 K HA 0.131 4.714 4.320 0.439 0.000 0.288 138 K C -0.706 175.866 176.600 -0.046 0.000 1.057 138 K CA -0.118 56.148 56.287 -0.036 0.000 0.971 138 K CB 1.316 33.799 32.500 -0.028 0.000 0.975 138 K HN 0.215 nan 8.250 nan 0.000 0.475 139 V N 6.501 126.374 119.914 -0.069 0.000 2.289 139 V HA 0.164 4.547 4.120 0.439 0.000 0.272 139 V C -2.293 173.724 176.094 -0.128 0.000 1.026 139 V CA -2.211 60.040 62.300 -0.083 0.000 0.807 139 V CB 0.957 32.734 31.823 -0.076 0.000 1.044 139 V HN 0.623 nan 8.190 nan 0.000 0.443 140 P HA 0.136 nan 4.420 nan 0.000 0.262 140 P C -0.304 176.821 177.300 -0.292 0.000 1.182 140 P CA 0.795 63.778 63.100 -0.195 0.000 0.761 140 P CB 0.379 31.970 31.700 -0.182 0.000 0.795 141 M N 2.596 122.003 119.600 -0.322 0.000 2.619 141 M HA 0.438 5.181 4.480 0.439 0.000 0.297 141 M C -1.162 174.976 176.300 -0.270 0.000 1.229 141 M CA -0.730 54.369 55.300 -0.336 0.000 0.860 141 M CB 2.071 34.483 32.600 -0.313 0.000 1.741 141 M HN 0.166 nan 8.290 nan 0.000 0.462 142 Y N 0.360 120.625 120.300 -0.057 0.000 2.364 142 Y HA 0.499 5.310 4.550 0.435 0.000 0.340 142 Y C -0.241 175.651 175.900 -0.013 0.000 0.975 142 Y CA -1.259 56.822 58.100 -0.031 0.000 1.089 142 Y CB 1.470 39.959 38.460 0.048 0.000 1.192 142 Y HN 0.261 nan 8.280 nan 0.000 0.454 143 V N 5.656 125.645 119.914 0.124 0.000 2.455 143 V HA 0.113 4.496 4.120 0.439 0.000 0.273 143 V C 0.722 176.940 176.094 0.206 0.000 1.045 143 V CA 0.269 62.642 62.300 0.121 0.000 0.976 143 V CB 0.636 32.460 31.823 0.001 0.000 0.993 143 V HN 0.828 nan 8.190 nan 0.000 0.475 144 L N 4.298 125.693 121.223 0.286 0.000 2.500 144 L HA 0.610 5.214 4.340 0.439 0.000 0.219 144 L C 0.764 177.865 176.870 0.384 0.000 1.057 144 L CA 0.647 55.671 54.840 0.306 0.000 0.854 144 L CB 0.294 42.538 42.059 0.309 0.000 1.078 144 L HN 0.727 nan 8.230 nan 0.000 0.480 145 A N -0.352 122.706 122.820 0.395 0.000 2.599 145 A HA 0.389 4.972 4.320 0.439 0.000 0.294 145 A C -1.492 176.216 177.584 0.206 0.000 1.055 145 A CA -0.443 51.801 52.037 0.346 0.000 0.683 145 A CB 1.091 20.407 19.000 0.527 0.000 1.278 145 A HN 0.017 nan 8.150 nan 0.000 0.412 146 Q N 0.981 120.699 119.800 -0.137 0.000 2.267 146 Q HA 0.549 5.152 4.340 0.439 0.000 0.255 146 Q C -0.212 175.691 176.000 -0.162 0.000 0.923 146 Q CA -0.489 54.919 55.803 -0.658 0.000 0.925 146 Q CB 0.849 29.119 28.738 -0.781 0.000 1.195 146 Q HN 0.738 nan 8.270 nan 0.000 0.417 147 L N 4.446 125.619 121.223 -0.083 0.000 2.209 147 L HA 0.278 4.881 4.340 0.439 0.000 0.207 147 L C 0.894 177.838 176.870 0.122 0.000 1.094 147 L CA 0.591 55.507 54.840 0.126 0.000 0.790 147 L CB 0.271 42.453 42.059 0.206 0.000 0.932 147 L HN 0.641 nan 8.230 nan 0.000 0.447 148 I N -2.662 117.857 120.570 -0.086 0.000 3.033 148 I HA 0.215 4.649 4.170 0.439 0.000 0.306 148 I C -1.498 174.417 176.117 -0.336 0.000 1.473 148 I CA -0.426 60.696 61.300 -0.296 0.000 0.951 148 I CB 2.534 40.273 38.000 -0.435 0.000 1.338 148 I HN -0.285 nan 8.210 nan 0.000 0.518 149 T N 2.490 116.778 114.554 -0.444 0.000 2.900 149 T HA 0.612 5.225 4.350 0.439 0.000 0.295 149 T C -0.867 173.517 174.700 -0.526 0.000 1.044 149 T CA 0.229 61.999 62.100 -0.549 0.000 0.995 149 T CB 1.323 69.888 68.868 -0.506 0.000 1.072 149 T HN 0.858 nan 8.240 nan 0.000 0.473 150 Q N 1.175 120.593 119.800 -0.636 0.000 0.779 150 Q HA -0.184 4.420 4.340 0.439 0.000 0.325 150 Q C 0.898 176.799 176.000 -0.164 0.000 1.064 150 Q CA 1.127 56.777 55.803 -0.255 0.000 0.456 150 Q CB -1.821 26.746 28.738 -0.285 0.000 5.212 150 Q HN 1.990 nan 8.270 nan 0.000 0.389 151 G N 0.203 108.916 108.800 -0.144 0.000 2.148 151 G HA2 -0.276 3.948 3.960 0.439 0.000 0.254 151 G HA3 -0.276 3.948 3.960 0.439 0.000 0.254 151 G C -0.275 174.623 174.900 -0.004 0.000 0.981 151 G CA 0.433 45.491 45.100 -0.070 0.000 0.670 151 G HN 0.444 nan 8.290 nan 0.000 0.528 152 N N -0.318 118.347 118.700 -0.059 0.000 2.312 152 N HA 0.722 5.726 4.740 0.439 0.000 0.296 152 N C 0.069 175.460 175.510 -0.198 0.000 1.193 152 N CA 0.186 53.213 53.050 -0.038 0.000 0.773 152 N CB 2.227 40.752 38.487 0.063 0.000 1.435 152 N HN 0.665 nan 8.380 nan 0.000 0.484 153 G N 0.041 108.728 108.800 -0.188 0.000 2.559 153 G HA2 0.520 4.743 3.960 0.439 0.000 0.291 153 G HA3 0.520 4.743 3.960 0.439 0.000 0.291 153 G C -1.685 172.995 174.900 -0.367 0.000 1.424 153 G CA -0.570 44.336 45.100 -0.323 0.000 0.786 153 G HN 0.394 nan 8.290 nan 0.000 0.485 154 I N 1.191 121.450 120.570 -0.518 0.000 2.362 154 I HA 0.578 5.012 4.170 0.439 0.000 0.289 154 I C 0.565 176.284 176.117 -0.663 0.000 0.994 154 I CA -0.735 60.170 61.300 -0.658 0.000 1.158 154 I CB 1.802 39.198 38.000 -1.007 0.000 1.315 154 I HN 0.643 nan 8.210 nan 0.000 0.451 155 A N 6.449 128.847 122.820 -0.702 0.000 2.303 155 A HA 0.864 5.447 4.320 0.439 0.000 0.317 155 A C -0.538 176.760 177.584 -0.476 0.000 1.149 155 A CA -0.447 51.237 52.037 -0.589 0.000 0.822 155 A CB 1.212 19.836 19.000 -0.626 0.000 1.131 155 A HN 0.470 nan 8.150 nan 0.000 0.493 156 V N 0.787 120.372 119.914 -0.549 0.000 2.876 156 V HA 0.653 5.036 4.120 0.439 0.000 0.312 156 V C 0.622 176.561 176.094 -0.257 0.000 1.085 156 V CA -0.496 61.562 62.300 -0.404 0.000 0.945 156 V CB 1.716 33.188 31.823 -0.585 0.000 1.017 156 V HN 1.315 nan 8.190 nan 0.000 0.428 157 A N 5.437 128.308 122.820 0.085 0.000 2.445 157 A HA 0.454 5.037 4.320 0.439 0.000 0.242 157 A C -0.996 176.708 177.584 0.200 0.000 1.075 157 A CA -0.806 51.298 52.037 0.111 0.000 0.777 157 A CB -0.024 19.015 19.000 0.064 0.000 1.013 157 A HN 0.717 nan 8.150 nan 0.000 0.493 158 P HA -0.229 nan 4.420 nan 0.000 0.221 158 P C 1.315 178.695 177.300 0.135 0.000 1.145 158 P CA 1.864 65.098 63.100 0.223 0.000 0.795 158 P CB -0.224 31.559 31.700 0.138 0.000 0.775 159 M N -2.559 117.040 119.600 -0.002 0.000 2.549 159 M HA -0.054 4.690 4.480 0.439 0.000 0.260 159 M C 1.234 177.519 176.300 -0.026 0.000 1.076 159 M CA 1.592 56.855 55.300 -0.061 0.000 1.090 159 M CB -1.052 31.463 32.600 -0.141 0.000 1.418 159 M HN -0.082 nan 8.290 nan 0.000 0.486 160 H N 1.051 120.329 119.070 0.347 0.000 2.551 160 H HA 0.352 5.172 4.556 0.439 0.000 0.271 160 H C -0.190 175.301 175.328 0.271 0.000 0.984 160 H CA -0.071 56.215 56.048 0.396 0.000 1.164 160 H CB -0.254 29.827 29.762 0.532 0.000 1.437 160 H HN 0.601 nan 8.280 nan 0.000 0.550 161 E N 0.197 120.542 120.200 0.242 0.000 2.415 161 E HA 0.211 4.824 4.350 0.439 0.000 0.262 161 E C 0.956 177.536 176.600 -0.033 0.000 1.038 161 E CA 0.528 56.912 56.400 -0.026 0.000 0.921 161 E CB 0.596 30.242 29.700 -0.089 0.000 0.950 161 E HN 0.418 nan 8.360 nan 0.000 0.438 162 G N 1.980 110.725 108.800 -0.092 0.000 2.168 162 G HA2 -0.312 3.911 3.960 0.439 0.000 0.263 162 G HA3 -0.312 3.911 3.960 0.439 0.000 0.263 162 G C 0.789 175.641 174.900 -0.079 0.000 0.977 162 G CA 0.368 45.426 45.100 -0.071 0.000 0.659 162 G HN 0.402 nan 8.290 nan 0.000 0.533 163 K N -0.112 120.238 120.400 -0.082 0.000 2.367 163 K HA 0.352 4.935 4.320 0.439 0.000 0.194 163 K C 1.825 178.373 176.600 -0.086 0.000 1.027 163 K CA 0.864 57.038 56.287 -0.188 0.000 1.075 163 K CB 0.371 32.632 32.500 -0.399 0.000 0.845 163 K HN 1.395 nan 8.250 nan 0.000 0.529 164 G N 1.237 110.031 108.800 -0.009 0.000 2.141 164 G HA2 -0.220 4.004 3.960 0.439 0.000 0.242 164 G HA3 -0.220 4.004 3.960 0.439 0.000 0.242 164 G C 0.140 175.096 174.900 0.094 0.000 0.982 164 G CA 0.115 45.232 45.100 0.029 0.000 0.662 164 G HN 0.096 nan 8.290 nan 0.000 0.527 165 V N 1.299 121.318 119.914 0.175 0.000 2.071 165 V HA 0.303 4.686 4.120 0.439 0.000 0.254 165 V C 0.823 177.174 176.094 0.428 0.000 1.456 165 V CA 0.540 63.011 62.300 0.286 0.000 1.383 165 V CB -0.453 31.601 31.823 0.384 0.000 1.433 165 V HN 0.493 nan 8.190 nan 0.000 0.499 166 N N 1.469 120.366 118.700 0.329 0.000 3.245 166 N HA 0.415 5.418 4.740 0.439 0.000 0.333 166 N C 0.931 176.671 175.510 0.383 0.000 1.403 166 N CA -0.853 52.390 53.050 0.322 0.000 0.648 166 N CB 0.065 38.658 38.487 0.176 0.000 1.572 166 N HN 0.261 nan 8.380 nan 0.000 0.516 167 L N 0.506 121.858 121.223 0.215 0.000 1.994 167 L HA 0.053 4.656 4.340 0.439 0.000 0.208 167 L C -0.125 176.915 176.870 0.284 0.000 1.071 167 L CA 1.905 56.832 54.840 0.145 0.000 0.745 167 L CB -0.400 41.640 42.059 -0.032 0.000 0.892 167 L HN 0.526 nan 8.230 nan 0.000 0.431 168 D N -0.482 120.089 120.400 0.285 0.000 2.412 168 D HA 0.136 5.040 4.640 0.439 0.000 0.224 168 D C 0.938 177.311 176.300 0.121 0.000 1.093 168 D CA -0.273 53.909 54.000 0.303 0.000 0.850 168 D CB 0.325 41.294 40.800 0.282 0.000 1.046 168 D HN 0.403 nan 8.370 nan 0.000 0.507 169 I N 0.780 121.337 120.570 -0.021 0.000 3.810 169 I HA 0.088 4.522 4.170 0.439 0.000 0.322 169 I C 1.016 177.086 176.117 -0.079 0.000 1.288 169 I CA -0.342 60.896 61.300 -0.103 0.000 1.143 169 I CB -0.165 37.618 38.000 -0.362 0.000 1.012 169 I HN 0.067 nan 8.210 nan 0.000 0.423 170 T N 1.876 116.408 114.554 -0.036 0.000 2.620 170 T HA -0.235 4.379 4.350 0.439 0.000 0.267 170 T C 1.749 176.436 174.700 -0.022 0.000 1.044 170 T CA 2.140 64.219 62.100 -0.034 0.000 1.161 170 T CB -0.240 68.619 68.868 -0.016 0.000 0.862 170 T HN 0.498 nan 8.240 nan 0.000 0.438 171 K N 0.789 121.187 120.400 -0.004 0.000 2.362 171 K HA 0.137 4.720 4.320 0.439 0.000 0.200 171 K C 2.037 178.646 176.600 0.015 0.000 1.046 171 K CA 0.831 57.121 56.287 0.004 0.000 0.952 171 K CB -0.028 32.477 32.500 0.008 0.000 0.753 171 K HN 0.305 nan 8.250 nan 0.000 0.466 172 A N 0.471 123.299 122.820 0.013 0.000 2.308 172 A HA 0.311 4.895 4.320 0.439 0.000 0.217 172 A C 1.942 179.555 177.584 0.047 0.000 1.216 172 A CA 0.539 52.612 52.037 0.061 0.000 0.864 172 A CB -0.052 18.988 19.000 0.066 0.000 0.902 172 A HN 0.216 nan 8.150 nan 0.000 0.499 173 A N 0.928 123.736 122.820 -0.019 0.000 1.865 173 A HA -0.222 4.362 4.320 0.439 0.000 0.217 173 A C 1.715 179.276 177.584 -0.038 0.000 1.191 173 A CA 1.982 53.981 52.037 -0.063 0.000 0.623 173 A CB -0.527 18.435 19.000 -0.064 0.000 0.826 173 A HN 0.415 nan 8.150 nan 0.000 0.444 174 D N -1.831 118.577 120.400 0.013 0.000 2.144 174 D HA -0.153 4.750 4.640 0.439 0.000 0.199 174 D C 1.665 178.012 176.300 0.077 0.000 0.984 174 D CA 1.611 55.630 54.000 0.031 0.000 0.834 174 D CB -0.465 40.362 40.800 0.045 0.000 0.955 174 D HN 0.641 nan 8.370 nan 0.000 0.465 175 Y N 1.489 121.792 120.300 0.004 0.000 2.145 175 Y HA -0.166 4.647 4.550 0.438 0.000 0.286 175 Y C 2.141 178.086 175.900 0.075 0.000 1.145 175 Y CA 1.298 59.438 58.100 0.067 0.000 1.148 175 Y CB -0.496 38.006 38.460 0.070 0.000 0.981 175 Y HN -0.100 nan 8.280 nan 0.000 0.507 176 I N 0.323 120.728 120.570 -0.275 0.000 2.252 176 I HA -0.294 4.139 4.170 0.439 0.000 0.245 176 I C 2.294 178.251 176.117 -0.266 0.000 1.102 176 I CA 1.618 62.594 61.300 -0.541 0.000 1.385 176 I CB -0.415 37.169 38.000 -0.693 0.000 1.064 176 I HN 0.162 nan 8.210 nan 0.000 0.414 177 K N 0.611 120.911 120.400 -0.166 0.000 2.147 177 K HA -0.080 4.503 4.320 0.439 0.000 0.205 177 K C 1.721 178.303 176.600 -0.029 0.000 1.049 177 K CA 1.373 57.602 56.287 -0.097 0.000 0.936 177 K CB -0.306 32.147 32.500 -0.079 0.000 0.722 177 K HN 0.407 nan 8.250 nan 0.000 0.446 178 G N -0.313 108.484 108.800 -0.006 0.000 3.371 178 G HA2 -0.055 4.169 3.960 0.439 0.000 0.248 178 G HA3 -0.055 4.169 3.960 0.439 0.000 0.248 178 G C 0.679 175.610 174.900 0.050 0.000 1.161 178 G CA -0.435 44.678 45.100 0.023 0.000 0.796 178 G HN 0.081 nan 8.290 nan 0.000 0.539 179 F N 1.783 121.660 119.950 -0.121 0.000 2.161 179 F HA -0.132 4.660 4.527 0.442 0.000 0.300 179 F C 2.234 178.021 175.800 -0.021 0.000 1.089 179 F CA 1.463 59.407 58.000 -0.093 0.000 1.282 179 F CB -0.018 38.961 39.000 -0.035 0.000 1.010 179 F HN 0.335 nan 8.300 nan 0.000 0.485 180 N N 0.532 119.259 118.700 0.045 0.000 2.120 180 N HA -0.233 4.771 4.740 0.439 0.000 0.188 180 N C 1.965 177.427 175.510 -0.081 0.000 1.024 180 N CA 1.691 54.722 53.050 -0.031 0.000 0.852 180 N CB -0.373 38.119 38.487 0.008 0.000 1.003 180 N HN 0.374 nan 8.380 nan 0.000 0.424 181 K N -0.614 119.754 120.400 -0.054 0.000 2.025 181 K HA -0.107 4.476 4.320 0.439 0.000 0.207 181 K C 1.674 178.230 176.600 -0.073 0.000 1.049 181 K CA 1.897 58.155 56.287 -0.048 0.000 0.933 181 K CB -0.446 32.043 32.500 -0.019 0.000 0.714 181 K HN 0.422 nan 8.250 nan 0.000 0.438 182 T N -2.151 112.344 114.554 -0.097 0.000 3.035 182 T HA 0.096 4.709 4.350 0.439 0.000 0.259 182 T C 1.391 175.964 174.700 -0.212 0.000 1.078 182 T CA 0.598 62.638 62.100 -0.100 0.000 1.132 182 T CB 0.025 68.886 68.868 -0.012 0.000 0.900 182 T HN 0.212 nan 8.240 nan 0.000 0.480 183 N N 0.255 118.692 118.700 -0.439 0.000 2.159 183 N HA 0.258 5.262 4.740 0.439 0.000 0.217 183 N C 1.249 176.531 175.510 -0.380 0.000 1.223 183 N CA 0.605 53.315 53.050 -0.567 0.000 0.896 183 N CB 1.353 39.017 38.487 -1.372 0.000 1.064 183 N HN 0.610 nan 8.380 nan 0.000 0.518 184 G N 2.287 110.933 108.800 -0.256 0.000 2.195 184 G HA2 -0.280 3.943 3.960 0.439 0.000 0.246 184 G HA3 -0.280 3.943 3.960 0.439 0.000 0.246 184 G C 0.119 174.967 174.900 -0.086 0.000 0.984 184 G CA 0.473 45.491 45.100 -0.136 0.000 0.633 184 G HN 0.561 nan 8.290 nan 0.000 0.525 185 R N -0.944 119.506 120.500 -0.083 0.000 2.663 185 R HA 0.702 5.305 4.340 0.439 0.000 0.267 185 R C -0.559 175.839 176.300 0.165 0.000 1.038 185 R CA -1.149 54.973 56.100 0.037 0.000 0.886 185 R CB 0.991 31.332 30.300 0.069 0.000 1.249 185 R HN 0.109 nan 8.270 nan 0.000 0.463 186 K N 1.311 121.793 120.400 0.137 0.000 2.355 186 K HA 0.095 4.678 4.320 0.439 0.000 0.270 186 K C -0.523 176.228 176.600 0.252 0.000 1.003 186 K CA -0.319 56.072 56.287 0.174 0.000 0.957 186 K CB 0.358 32.898 32.500 0.067 0.000 0.939 186 K HN 0.418 nan 8.250 nan 0.000 0.482 187 F N 2.824 122.813 119.950 0.066 0.000 2.612 187 F HA -0.087 4.701 4.527 0.435 0.000 0.389 187 F C 0.581 176.334 175.800 -0.079 0.000 1.055 187 F CA 0.756 58.668 58.000 -0.146 0.000 1.232 187 F CB 0.338 39.141 39.000 -0.328 0.000 1.044 187 F HN 0.301 nan 8.300 nan 0.000 0.560 188 K N 5.359 125.565 120.400 -0.323 0.000 2.307 188 K HA 0.746 5.329 4.320 0.439 0.000 0.263 188 K C -1.457 175.059 176.600 -0.140 0.000 0.973 188 K CA -0.667 55.528 56.287 -0.154 0.000 0.846 188 K CB 1.055 33.487 32.500 -0.113 0.000 1.100 188 K HN 0.715 nan 8.250 nan 0.000 0.438 189 A N 2.574 125.422 122.820 0.047 0.000 2.413 189 A HA 0.899 5.483 4.320 0.439 0.000 0.307 189 A C -1.512 176.121 177.584 0.081 0.000 1.087 189 A CA -0.735 51.411 52.037 0.182 0.000 0.750 189 A CB 1.845 21.179 19.000 0.556 0.000 1.296 189 A HN 0.771 nan 8.150 nan 0.000 0.423 190 A N 0.761 123.638 122.820 0.096 0.000 2.475 190 A HA 0.853 5.436 4.320 0.439 0.000 0.301 190 A C -0.620 177.000 177.584 0.059 0.000 1.059 190 A CA -0.473 51.529 52.037 -0.058 0.000 0.710 190 A CB 0.904 19.828 19.000 -0.126 0.000 1.288 190 A HN 1.645 nan 8.150 nan 0.000 0.408 191 H N -1.444 117.694 119.070 0.113 0.000 2.995 191 H HA 0.747 5.568 4.556 0.442 0.000 0.305 191 H C 0.683 176.093 175.328 0.137 0.000 1.510 191 H CA -0.045 56.084 56.048 0.134 0.000 1.376 191 H CB 0.483 30.286 29.762 0.068 0.000 1.918 191 H HN 0.442 nan 8.280 nan 0.000 0.709 192 T N -3.056 111.775 114.554 0.463 0.000 3.069 192 T HA 0.303 4.916 4.350 0.439 0.000 0.252 192 T C -0.370 174.692 174.700 0.604 0.000 1.053 192 T CA -0.213 62.165 62.100 0.465 0.000 0.964 192 T CB -0.562 68.632 68.868 0.542 0.000 1.005 192 T HN 0.436 nan 8.240 nan 0.000 0.532 193 F N 1.484 121.630 119.950 0.327 0.000 2.648 193 F HA 0.363 5.151 4.527 0.434 0.000 0.312 193 F C -2.969 172.679 175.800 -0.253 0.000 1.028 193 F CA -1.511 56.547 58.000 0.096 0.000 1.035 193 F CB 1.214 40.205 39.000 -0.014 0.000 1.278 193 F HN -0.199 nan 8.300 nan 0.000 0.508 194 P HA 0.193 nan 4.420 nan 0.000 0.274 194 P C -0.581 176.233 177.300 -0.811 0.000 1.231 194 P CA 0.353 62.955 63.100 -0.831 0.000 0.790 194 P CB 0.759 32.111 31.700 -0.580 0.000 0.951 195 N N -2.319 115.785 118.700 -0.993 0.000 2.741 195 N HA -0.124 4.880 4.740 0.439 0.000 0.251 195 N C 0.312 175.393 175.510 -0.714 0.000 1.112 195 N CA 1.312 53.758 53.050 -1.006 0.000 0.750 195 N CB -2.273 35.723 38.487 -0.818 0.000 1.119 195 N HN 0.489 nan 8.380 nan 0.000 0.561 196 V N -5.065 114.404 119.914 -0.743 0.000 3.119 196 V HA 0.529 4.913 4.120 0.439 0.000 0.311 196 V C 1.522 177.343 176.094 -0.455 0.000 1.259 196 V CA -0.484 61.560 62.300 -0.428 0.000 1.067 196 V CB 0.910 32.606 31.823 -0.212 0.000 1.123 196 V HN -0.098 nan 8.190 nan 0.000 0.463 197 N N 0.779 119.379 118.700 -0.167 0.000 2.116 197 N HA -0.307 4.697 4.740 0.439 0.000 0.178 197 N C 1.606 176.694 175.510 -0.703 0.000 0.884 197 N CA 2.805 55.629 53.050 -0.376 0.000 0.882 197 N CB -0.710 37.719 38.487 -0.097 0.000 1.026 197 N HN 0.855 nan 8.380 nan 0.000 0.875 198 Q N 0.004 119.640 119.800 -0.274 0.000 2.152 198 Q HA -0.170 4.433 4.340 0.439 0.000 0.206 198 Q C 1.582 177.588 176.000 0.009 0.000 0.985 198 Q CA 1.367 57.173 55.803 0.006 0.000 0.863 198 Q CB -0.780 28.071 28.738 0.188 0.000 0.904 198 Q HN 0.523 nan 8.270 nan 0.000 0.422 199 D N -0.287 119.969 120.400 -0.241 0.000 2.097 199 D HA -0.124 4.779 4.640 0.439 0.000 0.195 199 D C 1.654 177.925 176.300 -0.048 0.000 0.989 199 D CA 0.758 54.576 54.000 -0.303 0.000 0.827 199 D CB -0.135 40.168 40.800 -0.828 0.000 0.966 199 D HN 0.132 nan 8.370 nan 0.000 0.456 200 F N -0.248 119.716 119.950 0.022 0.000 2.134 200 F HA -0.055 4.712 4.527 0.400 0.000 0.299 200 F C 2.450 178.560 175.800 0.516 0.000 1.097 200 F CA 0.805 58.957 58.000 0.253 0.000 1.264 200 F CB -1.291 37.809 39.000 0.167 0.000 1.001 200 F HN 0.166 nan 8.300 nan 0.000 0.479 201 W N 0.047 121.703 121.300 0.593 0.000 2.333 201 W HA -0.192 4.604 4.660 0.228 0.000 0.316 201 W C 2.600 179.352 176.519 0.389 0.000 1.215 201 W CA 0.564 58.156 57.345 0.413 0.000 1.278 201 W CB -0.739 28.835 29.460 0.190 0.000 1.154 201 W HN -0.044 nan 8.180 nan 0.000 0.486 202 I N 0.758 121.652 120.570 0.540 0.000 2.315 202 I HA -0.275 4.158 4.170 0.439 0.000 0.248 202 I C 2.592 179.057 176.117 0.581 0.000 1.117 202 I CA 1.500 63.069 61.300 0.450 0.000 1.404 202 I CB -0.193 38.029 38.000 0.370 0.000 1.071 202 I HN -0.036 nan 8.210 nan 0.000 0.419 203 R N -0.659 120.149 120.500 0.513 0.000 2.066 203 R HA -0.225 4.378 4.340 0.439 0.000 0.232 203 R C 2.322 178.968 176.300 0.577 0.000 1.131 203 R CA 2.010 58.340 56.100 0.382 0.000 0.955 203 R CB -0.656 29.643 30.300 -0.002 0.000 0.851 203 R HN 0.389 nan 8.270 nan 0.000 0.432 204 Y N 0.008 120.696 120.300 0.647 0.000 2.128 204 Y HA -0.316 4.501 4.550 0.445 0.000 0.284 204 Y C 2.215 178.434 175.900 0.532 0.000 1.154 204 Y CA 1.824 60.279 58.100 0.593 0.000 1.149 204 Y CB -0.314 38.518 38.460 0.620 0.000 0.976 204 Y HN 0.193 nan 8.280 nan 0.000 0.505 205 W N 0.068 121.667 121.300 0.497 0.000 2.335 205 W HA -0.291 4.635 4.660 0.445 0.000 0.311 205 W C 1.776 178.395 176.519 0.167 0.000 1.213 205 W CA 2.225 59.742 57.345 0.286 0.000 1.274 205 W CB -1.080 28.391 29.460 0.018 0.000 1.148 205 W HN 0.103 nan 8.180 nan 0.000 0.498 206 F N 0.848 120.816 119.950 0.029 0.000 2.075 206 F HA -0.148 4.642 4.527 0.439 0.000 0.297 206 F C 2.655 178.336 175.800 -0.198 0.000 1.113 206 F CA 2.455 60.278 58.000 -0.295 0.000 1.218 206 F CB -1.543 37.386 39.000 -0.119 0.000 0.984 206 F HN -0.004 nan 8.300 nan 0.000 0.472 207 A N -0.249 122.674 122.820 0.173 0.000 1.972 207 A HA -0.055 4.528 4.320 0.439 0.000 0.219 207 A C 2.375 179.904 177.584 -0.091 0.000 1.169 207 A CA 1.656 53.735 52.037 0.069 0.000 0.635 207 A CB -1.309 17.821 19.000 0.217 0.000 0.810 207 A HN 0.320 nan 8.150 nan 0.000 0.446 208 A N -0.685 122.051 122.820 -0.140 0.000 1.972 208 A HA 0.142 4.725 4.320 0.439 0.000 0.219 208 A C 2.150 179.669 177.584 -0.109 0.000 1.169 208 A CA 1.695 53.622 52.037 -0.183 0.000 0.635 208 A CB -0.945 18.027 19.000 -0.046 0.000 0.810 208 A HN 0.792 nan 8.150 nan 0.000 0.446 209 G N -2.372 106.371 108.800 -0.096 0.000 3.042 209 G HA2 0.388 4.612 3.960 0.439 0.000 0.212 209 G HA3 0.388 4.612 3.960 0.439 0.000 0.212 209 G C 1.032 175.872 174.900 -0.101 0.000 1.166 209 G CA 0.485 45.521 45.100 -0.108 0.000 0.767 209 G HN 1.616 nan 8.290 nan 0.000 0.546 210 G N -1.287 107.459 108.800 -0.091 0.000 2.159 210 G HA2 -0.211 4.012 3.960 0.439 0.000 0.227 210 G HA3 -0.211 4.012 3.960 0.439 0.000 0.227 210 G C 0.035 174.887 174.900 -0.080 0.000 0.986 210 G CA 0.044 45.097 45.100 -0.079 0.000 0.651 210 G HN 0.687 nan 8.290 nan 0.000 0.523 211 V N 1.656 121.521 119.914 -0.082 0.000 2.370 211 V HA 0.438 4.822 4.120 0.439 0.000 0.279 211 V C 0.018 176.049 176.094 -0.105 0.000 1.029 211 V CA -0.934 61.293 62.300 -0.123 0.000 0.870 211 V CB 1.765 33.495 31.823 -0.155 0.000 0.984 211 V HN 0.335 nan 8.190 nan 0.000 0.451 212 D N 8.235 128.563 120.400 -0.119 0.000 2.339 212 D HA 0.162 5.065 4.640 0.439 0.000 0.256 212 D C -1.306 174.868 176.300 -0.210 0.000 1.214 212 D CA -1.747 52.205 54.000 -0.081 0.000 0.877 212 D CB 2.088 42.859 40.800 -0.048 0.000 1.111 212 D HN 0.275 nan 8.370 nan 0.000 0.478 213 P HA -0.061 nan 4.420 nan 0.000 0.230 213 P C 0.397 177.520 177.300 -0.295 0.000 1.158 213 P CA 0.636 63.509 63.100 -0.378 0.000 0.769 213 P CB 0.749 32.231 31.700 -0.364 0.000 0.807 214 D N -0.773 119.496 120.400 -0.219 0.000 2.324 214 D HA -0.023 4.881 4.640 0.439 0.000 0.212 214 D C 1.935 178.179 176.300 -0.093 0.000 0.984 214 D CA 1.618 55.541 54.000 -0.129 0.000 0.885 214 D CB 0.095 40.859 40.800 -0.060 0.000 0.996 214 D HN 0.295 nan 8.370 nan 0.000 0.505 215 T N -2.238 112.262 114.554 -0.091 0.000 3.018 215 T HA 0.024 4.638 4.350 0.439 0.000 0.246 215 T C 1.187 175.832 174.700 -0.091 0.000 1.026 215 T CA 0.158 62.215 62.100 -0.072 0.000 1.081 215 T CB 0.242 69.081 68.868 -0.048 0.000 0.970 215 T HN -0.240 nan 8.240 nan 0.000 0.475 216 D N 1.702 122.021 120.400 -0.134 0.000 2.333 216 D HA 0.288 5.192 4.640 0.439 0.000 0.208 216 D C 0.994 177.194 176.300 -0.166 0.000 0.984 216 D CA 0.336 54.247 54.000 -0.148 0.000 0.873 216 D CB 0.466 41.156 40.800 -0.184 0.000 0.935 216 D HN 0.695 nan 8.370 nan 0.000 0.521 217 I N -3.239 117.208 120.570 -0.204 0.000 3.279 217 I HA 0.451 4.884 4.170 0.439 0.000 0.315 217 I C -1.385 174.663 176.117 -0.116 0.000 1.187 217 I CA -1.034 60.167 61.300 -0.166 0.000 0.953 217 I CB 2.423 40.224 38.000 -0.332 0.000 1.279 217 I HN -0.472 nan 8.210 nan 0.000 0.465 218 D N 3.241 123.603 120.400 -0.064 0.000 2.473 218 D HA 0.425 5.329 4.640 0.439 0.000 0.226 218 D C -1.077 175.189 176.300 -0.056 0.000 1.089 218 D CA 0.074 54.041 54.000 -0.056 0.000 0.883 218 D CB 1.581 42.359 40.800 -0.037 0.000 1.029 218 D HN 0.371 nan 8.370 nan 0.000 0.517 219 L N 4.292 125.475 121.223 -0.067 0.000 2.265 219 L HA 0.480 5.084 4.340 0.439 0.000 0.289 219 L C -1.376 175.438 176.870 -0.092 0.000 1.033 219 L CA -0.527 54.289 54.840 -0.039 0.000 0.814 219 L CB 0.836 42.890 42.059 -0.008 0.000 1.203 219 L HN 0.186 nan 8.230 nan 0.000 0.423 220 L N 4.712 125.815 121.223 -0.201 0.000 2.376 220 L HA 0.902 5.506 4.340 0.439 0.000 0.258 220 L C -0.770 175.746 176.870 -0.591 0.000 1.013 220 L CA -0.472 54.200 54.840 -0.281 0.000 0.822 220 L CB 2.151 44.110 42.059 -0.166 0.000 1.388 220 L HN 0.628 nan 8.230 nan 0.000 0.413 221 A N 2.755 125.312 122.820 -0.439 0.000 2.309 221 A HA 0.700 5.284 4.320 0.439 0.000 0.290 221 A C -1.099 176.389 177.584 -0.161 0.000 1.206 221 A CA -0.287 51.554 52.037 -0.326 0.000 0.850 221 A CB 0.164 19.173 19.000 0.016 0.000 1.118 221 A HN 0.576 nan 8.150 nan 0.000 0.523 222 V N 4.508 124.340 119.914 -0.137 0.000 2.808 222 V HA 0.351 4.734 4.120 0.439 0.000 0.308 222 V C -2.527 173.514 176.094 -0.088 0.000 1.099 222 V CA -1.652 60.579 62.300 -0.114 0.000 0.920 222 V CB 2.132 33.854 31.823 -0.170 0.000 1.014 222 V HN 0.781 nan 8.190 nan 0.000 0.425 223 P HA 0.074 nan 4.420 nan 0.000 0.266 223 P C -1.819 175.382 177.300 -0.164 0.000 1.193 223 P CA -0.706 62.359 63.100 -0.059 0.000 0.770 223 P CB 0.274 31.945 31.700 -0.048 0.000 0.836 224 P HA -0.252 nan 4.420 nan 0.000 0.216 224 P C 0.975 177.924 177.300 -0.585 0.000 1.150 224 P CA 1.887 64.766 63.100 -0.368 0.000 0.837 224 P CB -0.174 31.487 31.700 -0.064 0.000 0.786 225 A N 0.355 123.036 122.820 -0.231 0.000 1.872 225 A HA -0.176 4.407 4.320 0.439 0.000 0.214 225 A C 2.436 179.876 177.584 -0.239 0.000 1.187 225 A CA 1.608 53.551 52.037 -0.156 0.000 0.614 225 A CB -1.416 17.615 19.000 0.051 0.000 0.826 225 A HN 0.199 nan 8.150 nan 0.000 0.442 226 E N -0.616 119.463 120.200 -0.203 0.000 2.085 226 E HA -0.171 4.442 4.350 0.439 0.000 0.194 226 E C 1.973 178.405 176.600 -0.281 0.000 0.994 226 E CA 1.735 58.023 56.400 -0.187 0.000 0.801 226 E CB -0.158 29.458 29.700 -0.140 0.000 0.743 226 E HN 0.560 nan 8.360 nan 0.000 0.453 227 T N 0.381 114.679 114.554 -0.427 0.000 2.684 227 T HA -0.150 4.463 4.350 0.439 0.000 0.267 227 T C 1.923 176.240 174.700 -0.638 0.000 1.036 227 T CA 1.380 63.133 62.100 -0.578 0.000 1.148 227 T CB -0.272 68.058 68.868 -0.896 0.000 0.863 227 T HN 0.028 nan 8.240 nan 0.000 0.436 228 V N 1.451 120.897 119.914 -0.779 0.000 2.343 228 V HA -0.191 4.192 4.120 0.439 0.000 0.247 228 V C 2.680 178.626 176.094 -0.246 0.000 1.051 228 V CA 1.831 63.805 62.300 -0.544 0.000 1.036 228 V CB -0.669 30.767 31.823 -0.646 0.000 0.654 228 V HN 0.364 nan 8.190 nan 0.000 0.451 229 Q N 0.764 120.439 119.800 -0.208 0.000 2.124 229 Q HA -0.099 4.504 4.340 0.439 0.000 0.202 229 Q C 2.135 178.075 176.000 -0.100 0.000 0.977 229 Q CA 2.069 57.809 55.803 -0.104 0.000 0.850 229 Q CB -0.947 27.742 28.738 -0.082 0.000 0.901 229 Q HN 0.572 nan 8.270 nan 0.000 0.429 230 G N 0.315 109.028 108.800 -0.146 0.000 2.418 230 G HA2 -0.289 3.934 3.960 0.439 0.000 0.217 230 G HA3 -0.289 3.934 3.960 0.439 0.000 0.217 230 G C 1.477 176.328 174.900 -0.081 0.000 1.158 230 G CA 0.899 45.931 45.100 -0.114 0.000 0.771 230 G HN 0.449 nan 8.290 nan 0.000 0.545 231 M N -0.137 119.409 119.600 -0.091 0.000 2.175 231 M HA 0.032 4.775 4.480 0.439 0.000 0.264 231 M C 2.764 179.059 176.300 -0.008 0.000 1.063 231 M CA 1.109 56.391 55.300 -0.030 0.000 1.119 231 M CB -0.017 32.589 32.600 0.010 0.000 1.377 231 M HN 0.146 nan 8.290 nan 0.000 0.415 232 R N 0.010 120.501 120.500 -0.015 0.000 2.081 232 R HA -0.093 4.510 4.340 0.439 0.000 0.235 232 R C 1.692 177.994 176.300 0.002 0.000 1.131 232 R CA 1.589 57.692 56.100 0.005 0.000 0.960 232 R CB -0.495 29.809 30.300 0.007 0.000 0.856 232 R HN 0.492 nan 8.270 nan 0.000 0.436 233 N N -0.533 118.160 118.700 -0.012 0.000 2.396 233 N HA -0.049 4.955 4.740 0.439 0.000 0.180 233 N C 1.107 176.616 175.510 -0.001 0.000 1.028 233 N CA 1.404 54.449 53.050 -0.008 0.000 0.893 233 N CB 0.360 38.835 38.487 -0.019 0.000 0.967 233 N HN 0.457 nan 8.380 nan 0.000 0.440 234 G N -0.108 108.691 108.800 -0.001 0.000 2.134 234 G HA2 -0.252 3.971 3.960 0.439 0.000 0.209 234 G HA3 -0.252 3.971 3.960 0.439 0.000 0.209 234 G C 0.819 175.731 174.900 0.020 0.000 0.993 234 G CA 0.824 45.931 45.100 0.012 0.000 0.669 234 G HN 0.474 nan 8.290 nan 0.000 0.519 235 T N -3.388 111.164 114.554 -0.003 0.000 2.990 235 T HA 0.583 5.196 4.350 0.439 0.000 0.249 235 T C 0.871 175.550 174.700 -0.034 0.000 1.039 235 T CA 0.973 63.069 62.100 -0.006 0.000 1.036 235 T CB 0.432 69.286 68.868 -0.024 0.000 0.994 235 T HN 0.471 nan 8.240 nan 0.000 0.489 236 M N 2.528 122.094 119.600 -0.057 0.000 2.238 236 M HA 0.423 5.166 4.480 0.439 0.000 0.350 236 M C -0.352 175.889 176.300 -0.098 0.000 1.138 236 M CA -0.867 54.378 55.300 -0.092 0.000 1.040 236 M CB 1.451 33.988 32.600 -0.105 0.000 1.639 236 M HN -0.122 nan 8.290 nan 0.000 0.451 237 D N 3.025 123.277 120.400 -0.248 0.000 2.338 237 D HA 0.383 5.287 4.640 0.439 0.000 0.208 237 D C -0.315 175.880 176.300 -0.174 0.000 0.997 237 D CA 0.590 54.358 54.000 -0.386 0.000 0.880 237 D CB 0.593 40.447 40.800 -1.575 0.000 0.980 237 D HN 0.622 nan 8.370 nan 0.000 0.509 238 A N 0.449 123.245 122.820 -0.040 0.000 2.590 238 A HA 0.542 5.126 4.320 0.439 0.000 0.294 238 A C -1.941 175.773 177.584 0.217 0.000 1.046 238 A CA -0.902 51.202 52.037 0.112 0.000 0.684 238 A CB 0.776 19.941 19.000 0.276 0.000 1.279 238 A HN 0.091 nan 8.150 nan 0.000 0.415 239 F N -0.099 119.802 119.950 -0.081 0.000 2.604 239 F HA 0.730 5.517 4.527 0.434 0.000 0.316 239 F C -0.289 175.472 175.800 -0.066 0.000 1.136 239 F CA -0.438 57.525 58.000 -0.061 0.000 0.989 239 F CB 1.491 40.426 39.000 -0.108 0.000 1.258 239 F HN 0.566 nan 8.300 nan 0.000 0.451 240 S N 3.410 119.161 115.700 0.085 0.000 2.437 240 S HA 0.401 5.134 4.470 0.439 0.000 0.304 240 S C -0.072 174.589 174.600 0.102 0.000 1.167 240 S CA 0.441 58.669 58.200 0.048 0.000 1.106 240 S CB -0.283 63.051 63.200 0.224 0.000 1.099 240 S HN 0.982 nan 8.310 nan 0.000 0.524 241 T N 2.963 117.450 114.554 -0.110 0.000 2.676 241 T HA 0.898 5.512 4.350 0.439 0.000 0.269 241 T C -0.061 174.699 174.700 0.100 0.000 0.952 241 T CA 0.029 62.158 62.100 0.049 0.000 1.040 241 T CB 1.407 70.191 68.868 -0.140 0.000 1.352 241 T HN 0.775 nan 8.240 nan 0.000 0.554 242 G N 0.284 109.209 108.800 0.208 0.000 2.608 242 G HA2 0.508 4.732 3.960 0.439 0.000 0.291 242 G HA3 0.508 4.732 3.960 0.439 0.000 0.291 242 G C -1.836 173.210 174.900 0.242 0.000 1.425 242 G CA -0.718 44.493 45.100 0.185 0.000 0.787 242 G HN 0.634 nan 8.290 nan 0.000 0.484 243 D N 1.012 121.530 120.400 0.197 0.000 2.443 243 D HA 0.202 5.105 4.640 0.439 0.000 0.239 243 D C -1.276 175.110 176.300 0.144 0.000 1.136 243 D CA -0.894 53.227 54.000 0.200 0.000 0.879 243 D CB 1.961 42.871 40.800 0.184 0.000 1.195 243 D HN 0.148 nan 8.370 nan 0.000 0.443 244 P HA -0.032 nan 4.420 nan 0.000 0.249 244 P C 1.181 178.537 177.300 0.092 0.000 1.229 244 P CA 0.221 63.366 63.100 0.075 0.000 0.788 244 P CB 0.098 31.803 31.700 0.009 0.000 1.072 245 W N 1.302 122.701 121.300 0.166 0.000 2.321 245 W HA -0.113 4.801 4.660 0.423 0.000 0.306 245 W C -0.603 176.022 176.519 0.177 0.000 1.217 245 W CA 0.942 58.402 57.345 0.192 0.000 1.257 245 W CB -2.009 27.600 29.460 0.248 0.000 1.145 245 W HN 0.186 nan 8.180 nan 0.000 0.509 246 P HA -0.268 nan 4.420 nan 0.000 0.215 246 P C 1.218 178.683 177.300 0.274 0.000 1.157 246 P CA 1.708 64.957 63.100 0.247 0.000 0.868 246 P CB -0.390 31.423 31.700 0.188 0.000 0.788 247 Y N 0.759 121.175 120.300 0.193 0.000 2.114 247 Y HA -0.256 4.555 4.550 0.436 0.000 0.282 247 Y C 2.415 178.400 175.900 0.141 0.000 1.165 247 Y CA 1.745 59.929 58.100 0.141 0.000 1.148 247 Y CB -0.492 38.021 38.460 0.089 0.000 0.972 247 Y HN -0.249 nan 8.280 nan 0.000 0.504 248 R N -0.053 120.623 120.500 0.294 0.000 2.081 248 R HA -0.166 4.438 4.340 0.439 0.000 0.235 248 R C 2.276 178.686 176.300 0.184 0.000 1.131 248 R CA 1.959 58.191 56.100 0.219 0.000 0.960 248 R CB -0.458 29.995 30.300 0.255 0.000 0.856 248 R HN 0.439 nan 8.270 nan 0.000 0.436 249 I N -0.028 120.699 120.570 0.261 0.000 2.179 249 I HA -0.278 4.155 4.170 0.439 0.000 0.242 249 I C 2.178 178.350 176.117 0.091 0.000 1.088 249 I CA 1.221 62.644 61.300 0.204 0.000 1.357 249 I CB -0.213 37.907 38.000 0.201 0.000 1.051 249 I HN -0.008 nan 8.210 nan 0.000 0.409 250 V N 0.137 120.071 119.914 0.033 0.000 2.283 250 V HA -0.231 4.153 4.120 0.439 0.000 0.243 250 V C 2.485 178.538 176.094 -0.069 0.000 1.039 250 V CA 2.353 64.651 62.300 -0.003 0.000 1.016 250 V CB -0.978 30.837 31.823 -0.013 0.000 0.650 250 V HN 0.433 nan 8.190 nan 0.000 0.449 251 T N 0.174 114.599 114.554 -0.214 0.000 2.720 251 T HA -0.212 4.401 4.350 0.439 0.000 0.268 251 T C 1.421 176.075 174.700 -0.078 0.000 1.037 251 T CA 1.615 63.569 62.100 -0.242 0.000 1.144 251 T CB -0.285 68.277 68.868 -0.510 0.000 0.864 251 T HN 0.601 nan 8.240 nan 0.000 0.444 252 E N 1.190 121.379 120.200 -0.019 0.000 2.403 252 E HA 0.108 4.722 4.350 0.439 0.000 0.188 252 E C -0.054 176.574 176.600 0.046 0.000 1.056 252 E CA -0.340 56.081 56.400 0.035 0.000 0.892 252 E CB -0.048 29.699 29.700 0.078 0.000 1.049 252 E HN 0.337 nan 8.360 nan 0.000 0.465 253 N N 0.475 119.197 118.700 0.036 0.000 2.708 253 N HA -0.236 4.768 4.740 0.439 0.000 0.249 253 N C 0.564 176.115 175.510 0.069 0.000 1.097 253 N CA 0.791 53.872 53.050 0.052 0.000 0.710 253 N CB -1.488 37.025 38.487 0.043 0.000 1.032 253 N HN 0.402 nan 8.380 nan 0.000 0.551 254 I N -1.063 119.556 120.570 0.081 0.000 2.716 254 I HA 0.075 4.508 4.170 0.439 0.000 0.259 254 I C 1.619 177.791 176.117 0.091 0.000 1.172 254 I CA 1.101 62.454 61.300 0.089 0.000 1.478 254 I CB 0.104 38.173 38.000 0.117 0.000 1.104 254 I HN 0.371 nan 8.210 nan 0.000 0.439 255 G N -0.441 108.419 108.800 0.100 0.000 2.341 255 G HA2 0.358 4.581 3.960 0.439 0.000 0.299 255 G HA3 0.358 4.581 3.960 0.439 0.000 0.299 255 G C -1.929 173.056 174.900 0.142 0.000 1.274 255 G CA -0.461 44.701 45.100 0.103 0.000 0.853 255 G HN 0.075 nan 8.290 nan 0.000 0.493 256 Y N -1.617 118.704 120.300 0.035 0.000 2.634 256 Y HA 0.868 5.683 4.550 0.442 0.000 0.340 256 Y C -0.395 175.483 175.900 -0.036 0.000 1.058 256 Y CA -1.905 56.200 58.100 0.009 0.000 1.081 256 Y CB 1.609 40.084 38.460 0.025 0.000 1.295 256 Y HN 0.396 nan 8.280 nan 0.000 0.487 257 M N 2.596 122.250 119.600 0.090 0.000 2.069 257 M HA 0.377 5.120 4.480 0.439 0.000 0.349 257 M C 0.786 177.082 176.300 -0.007 0.000 1.194 257 M CA -0.391 54.850 55.300 -0.098 0.000 1.081 257 M CB 0.721 33.269 32.600 -0.087 0.000 1.500 257 M HN 1.099 nan 8.290 nan 0.000 0.438 258 A N 3.220 125.912 122.820 -0.214 0.000 1.933 258 A HA 0.351 4.934 4.320 0.439 0.000 0.218 258 A C 1.045 178.532 177.584 -0.163 0.000 1.175 258 A CA 1.462 53.466 52.037 -0.055 0.000 0.628 258 A CB -0.148 18.701 19.000 -0.251 0.000 0.814 258 A HN 0.866 nan 8.150 nan 0.000 0.444 259 G N -2.259 106.322 108.800 -0.365 0.000 2.442 259 G HA2 0.470 4.693 3.960 0.439 0.000 0.296 259 G HA3 0.470 4.693 3.960 0.439 0.000 0.296 259 G C -1.144 173.488 174.900 -0.446 0.000 1.564 259 G CA -0.867 44.010 45.100 -0.371 0.000 0.828 259 G HN 0.244 nan 8.290 nan 0.000 0.571 260 L N 0.875 121.849 121.223 -0.415 0.000 2.379 260 L HA 0.385 4.989 4.340 0.439 0.000 0.269 260 L C 2.221 178.822 176.870 -0.449 0.000 1.084 260 L CA -0.333 54.232 54.840 -0.458 0.000 0.802 260 L CB 1.734 43.490 42.059 -0.505 0.000 1.175 260 L HN 0.879 nan 8.230 nan 0.000 0.448 261 T N -2.088 112.177 114.554 -0.482 0.000 2.929 261 T HA -0.143 4.470 4.350 0.439 0.000 0.271 261 T C 1.591 175.989 174.700 -0.502 0.000 1.085 261 T CA 0.874 62.577 62.100 -0.662 0.000 1.125 261 T CB -0.121 68.085 68.868 -1.104 0.000 0.874 261 T HN 0.682 nan 8.240 nan 0.000 0.494 262 A N 1.320 123.928 122.820 -0.354 0.000 2.070 262 A HA -0.072 4.511 4.320 0.439 0.000 0.220 262 A C 2.380 179.779 177.584 -0.309 0.000 1.159 262 A CA 1.310 53.157 52.037 -0.318 0.000 0.656 262 A CB -0.562 18.248 19.000 -0.317 0.000 0.800 262 A HN 0.655 nan 8.150 nan 0.000 0.453 263 Q N -0.936 118.686 119.800 -0.297 0.000 2.259 263 Q HA 0.157 4.760 4.340 0.439 0.000 0.201 263 Q C 1.896 177.788 176.000 -0.180 0.000 0.938 263 Q CA 0.766 56.433 55.803 -0.227 0.000 0.872 263 Q CB -0.085 28.504 28.738 -0.248 0.000 0.971 263 Q HN 0.702 nan 8.270 nan 0.000 0.494 264 I N -0.819 119.587 120.570 -0.272 0.000 2.226 264 I HA -0.165 4.269 4.170 0.439 0.000 0.245 264 I C 0.598 176.806 176.117 0.153 0.000 1.100 264 I CA 0.822 62.057 61.300 -0.108 0.000 1.374 264 I CB 0.170 38.079 38.000 -0.152 0.000 1.057 264 I HN 0.291 nan 8.210 nan 0.000 0.413 265 W N 2.553 123.632 121.300 -0.367 0.000 2.362 265 W HA 0.377 5.316 4.660 0.464 0.000 0.286 265 W C -3.061 173.200 176.519 -0.431 0.000 1.036 265 W CA -3.297 53.734 57.345 -0.523 0.000 1.236 265 W CB 0.274 29.240 29.460 -0.825 0.000 1.142 265 W HN -0.254 nan 8.180 nan 0.000 0.317 266 P HA -0.091 nan 4.420 nan 0.000 0.260 266 P C -0.621 176.354 177.300 -0.543 0.000 1.172 266 P CA 1.295 64.097 63.100 -0.496 0.000 0.760 266 P CB -0.013 31.405 31.700 -0.470 0.000 0.773 267 Y N 0.265 120.342 120.300 -0.371 0.000 3.825 267 Y HA -0.280 4.529 4.550 0.431 0.000 0.221 267 Y C 1.412 176.814 175.900 -0.830 0.000 1.195 267 Y CA 0.364 58.159 58.100 -0.509 0.000 1.699 267 Y CB -3.229 35.032 38.460 -0.331 0.000 1.531 267 Y HN 0.563 nan 8.280 nan 0.000 0.640 268 H N 1.135 119.591 119.070 -1.024 0.000 2.771 268 H HA 0.291 5.068 4.556 0.368 0.000 0.364 268 H C -2.493 172.184 175.328 -1.086 0.000 1.133 268 H CA -1.665 53.308 56.048 -1.792 0.000 1.423 268 H CB 0.939 29.603 29.762 -1.829 0.000 1.425 268 H HN 0.133 nan 8.280 nan 0.000 0.606 269 P HA 0.041 nan 4.420 nan 0.000 0.271 269 P C 0.083 177.490 177.300 0.178 0.000 1.216 269 P CA 0.197 63.051 63.100 -0.409 0.000 0.776 269 P CB 1.758 33.294 31.700 -0.274 0.000 0.881 270 E N 2.247 122.562 120.200 0.193 0.000 3.980 270 E HA 0.223 4.837 4.350 0.439 0.000 0.275 270 E C -0.361 176.513 176.600 0.458 0.000 0.939 270 E CA 0.141 56.798 56.400 0.428 0.000 1.170 270 E CB 0.040 29.817 29.700 0.129 0.000 2.606 270 E HN 0.396 nan 8.360 nan 0.000 0.510 271 E N -0.659 119.709 120.200 0.280 0.000 2.248 271 E HA 0.398 5.012 4.350 0.439 0.000 0.272 271 E C -1.013 175.771 176.600 0.306 0.000 1.008 271 E CA -0.589 56.024 56.400 0.354 0.000 0.856 271 E CB 1.230 31.117 29.700 0.311 0.000 1.120 271 E HN 0.205 nan 8.360 nan 0.000 0.397 272 Y N 0.163 120.601 120.300 0.230 0.000 2.602 272 Y HA 0.344 5.115 4.550 0.368 0.000 0.342 272 Y C -0.509 175.586 175.900 0.324 0.000 1.029 272 Y CA -1.129 57.125 58.100 0.258 0.000 1.080 272 Y CB 1.026 39.629 38.460 0.239 0.000 1.284 272 Y HN 0.360 nan 8.280 nan 0.000 0.485 273 L N 2.229 123.741 121.223 0.483 0.000 2.276 273 L HA 0.861 5.464 4.340 0.439 0.000 0.286 273 L C -0.667 176.485 176.870 0.470 0.000 1.061 273 L CA -0.229 54.865 54.840 0.424 0.000 0.807 273 L CB 0.160 42.422 42.059 0.339 0.000 1.177 273 L HN 0.648 nan 8.230 nan 0.000 0.429 274 A N 6.259 129.410 122.820 0.552 0.000 2.486 274 A HA 0.837 5.420 4.320 0.439 0.000 0.300 274 A C -1.154 176.633 177.584 0.339 0.000 1.048 274 A CA -0.500 51.759 52.037 0.369 0.000 0.696 274 A CB 1.009 20.097 19.000 0.147 0.000 1.278 274 A HN 0.685 nan 8.150 nan 0.000 0.405 275 I N 1.106 121.795 120.570 0.199 0.000 2.730 275 I HA 0.416 4.849 4.170 0.439 0.000 0.298 275 I C 0.210 176.359 176.117 0.053 0.000 1.089 275 I CA -0.917 60.461 61.300 0.129 0.000 1.041 275 I CB 2.223 40.289 38.000 0.111 0.000 1.235 275 I HN 0.744 nan 8.210 nan 0.000 0.423 276 R N 2.352 122.865 120.500 0.022 0.000 2.583 276 R HA 0.074 4.677 4.340 0.439 0.000 0.274 276 R C 1.063 177.318 176.300 -0.074 0.000 0.998 276 R CA 0.310 56.385 56.100 -0.041 0.000 1.081 276 R CB 0.440 30.759 30.300 0.031 0.000 0.940 276 R HN 0.842 nan 8.270 nan 0.000 0.413 277 A N 3.205 125.805 122.820 -0.367 0.000 1.933 277 A HA -0.219 4.364 4.320 0.439 0.000 0.218 277 A C 1.536 179.043 177.584 -0.130 0.000 1.175 277 A CA 1.803 53.442 52.037 -0.662 0.000 0.628 277 A CB -0.362 18.021 19.000 -1.029 0.000 0.814 277 A HN 0.907 nan 8.150 nan 0.000 0.444 278 D N -1.668 118.706 120.400 -0.044 0.000 2.144 278 D HA -0.230 4.674 4.640 0.439 0.000 0.199 278 D C 1.700 178.059 176.300 0.098 0.000 0.984 278 D CA 1.198 55.218 54.000 0.033 0.000 0.834 278 D CB -0.808 40.010 40.800 0.029 0.000 0.955 278 D HN 0.674 nan 8.370 nan 0.000 0.465 279 W N 1.166 122.464 121.300 -0.003 0.000 2.379 279 W HA -0.095 4.832 4.660 0.445 0.000 0.307 279 W C 2.248 178.807 176.519 0.067 0.000 1.200 279 W CA 1.625 58.989 57.345 0.031 0.000 1.297 279 W CB -0.178 29.303 29.460 0.035 0.000 1.140 279 W HN -0.157 nan 8.180 nan 0.000 0.507 280 V N 0.912 121.109 119.914 0.472 0.000 2.343 280 V HA -0.314 4.070 4.120 0.439 0.000 0.247 280 V C 1.902 178.116 176.094 0.199 0.000 1.051 280 V CA 2.332 64.883 62.300 0.418 0.000 1.036 280 V CB -0.929 31.251 31.823 0.596 0.000 0.654 280 V HN 0.088 nan 8.190 nan 0.000 0.451 281 D N -0.175 120.345 120.400 0.199 0.000 2.144 281 D HA -0.169 4.734 4.640 0.439 0.000 0.199 281 D C 2.175 178.474 176.300 -0.002 0.000 0.984 281 D CA 1.333 55.407 54.000 0.122 0.000 0.834 281 D CB -0.163 40.712 40.800 0.125 0.000 0.955 281 D HN 0.429 nan 8.370 nan 0.000 0.465 282 K N 0.088 120.437 120.400 -0.085 0.000 2.167 282 K HA -0.003 4.580 4.320 0.439 0.000 0.203 282 K C 0.066 176.509 176.600 -0.263 0.000 1.052 282 K CA 0.673 56.860 56.287 -0.168 0.000 0.956 282 K CB 0.347 32.721 32.500 -0.209 0.000 0.735 282 K HN -0.036 nan 8.250 nan 0.000 0.451 283 N N 1.688 120.145 118.700 -0.405 0.000 2.818 283 N HA 0.115 5.118 4.740 0.439 0.000 0.301 283 N C -2.335 173.043 175.510 -0.219 0.000 1.821 283 N CA -1.128 51.642 53.050 -0.467 0.000 0.930 283 N CB 1.579 39.410 38.487 -1.093 0.000 1.263 283 N HN 0.182 nan 8.380 nan 0.000 0.487 284 P HA -0.163 nan 4.420 nan 0.000 0.215 284 P C 1.083 178.398 177.300 0.025 0.000 1.153 284 P CA 1.283 64.386 63.100 0.005 0.000 0.853 284 P CB 0.631 32.333 31.700 0.003 0.000 0.788 285 K N -0.039 120.361 120.400 -0.000 0.000 2.057 285 K HA -0.017 4.566 4.320 0.439 0.000 0.206 285 K C 2.444 179.082 176.600 0.063 0.000 1.050 285 K CA 1.369 57.671 56.287 0.025 0.000 0.935 285 K CB -0.611 31.897 32.500 0.013 0.000 0.715 285 K HN 0.020 nan 8.250 nan 0.000 0.439 286 A N 1.123 123.977 122.820 0.056 0.000 1.933 286 A HA -0.155 4.428 4.320 0.439 0.000 0.218 286 A C 2.216 179.971 177.584 0.284 0.000 1.175 286 A CA 1.988 54.122 52.037 0.162 0.000 0.628 286 A CB -0.959 18.125 19.000 0.139 0.000 0.814 286 A HN 0.245 nan 8.150 nan 0.000 0.444 287 T N 0.042 114.778 114.554 0.302 0.000 2.708 287 T HA -0.144 4.469 4.350 0.439 0.000 0.266 287 T C 1.929 176.750 174.700 0.203 0.000 1.037 287 T CA 1.767 64.082 62.100 0.358 0.000 1.146 287 T CB -0.202 68.868 68.868 0.337 0.000 0.865 287 T HN 0.538 nan 8.240 nan 0.000 0.435 288 K N 0.929 121.403 120.400 0.123 0.000 2.148 288 K HA 0.078 4.662 4.320 0.439 0.000 0.204 288 K C 2.645 179.242 176.600 -0.006 0.000 1.050 288 K CA 0.980 57.294 56.287 0.045 0.000 0.942 288 K CB -0.233 32.275 32.500 0.013 0.000 0.724 288 K HN 0.279 nan 8.250 nan 0.000 0.446 289 A N 1.506 124.357 122.820 0.052 0.000 1.902 289 A HA -0.138 4.445 4.320 0.439 0.000 0.217 289 A C 2.105 179.751 177.584 0.104 0.000 1.181 289 A CA 1.217 53.287 52.037 0.055 0.000 0.623 289 A CB -0.594 18.516 19.000 0.183 0.000 0.818 289 A HN 0.146 nan 8.150 nan 0.000 0.443 290 L N -0.821 120.514 121.223 0.186 0.000 2.017 290 L HA -0.184 4.420 4.340 0.439 0.000 0.208 290 L C 2.606 179.640 176.870 0.274 0.000 1.073 290 L CA 1.125 56.141 54.840 0.293 0.000 0.745 290 L CB -0.563 41.602 42.059 0.175 0.000 0.894 290 L HN 0.368 nan 8.230 nan 0.000 0.432 291 L N -0.287 121.018 121.223 0.138 0.000 2.042 291 L HA -0.257 4.346 4.340 0.439 0.000 0.210 291 L C 2.681 179.517 176.870 -0.057 0.000 1.076 291 L CA 1.522 56.405 54.840 0.071 0.000 0.749 291 L CB -0.381 41.693 42.059 0.024 0.000 0.893 291 L HN 0.231 nan 8.230 nan 0.000 0.432 292 K N -0.477 119.797 120.400 -0.211 0.000 2.057 292 K HA -0.105 4.478 4.320 0.439 0.000 0.206 292 K C 2.128 178.574 176.600 -0.257 0.000 1.050 292 K CA 1.234 57.273 56.287 -0.412 0.000 0.935 292 K CB -0.513 31.309 32.500 -1.129 0.000 0.715 292 K HN 0.394 nan 8.250 nan 0.000 0.439 293 G N 1.946 110.693 108.800 -0.089 0.000 2.421 293 G HA2 -0.220 4.003 3.960 0.439 0.000 0.216 293 G HA3 -0.220 4.003 3.960 0.439 0.000 0.216 293 G C 1.466 176.234 174.900 -0.221 0.000 1.171 293 G CA 0.553 45.695 45.100 0.069 0.000 0.775 293 G HN 0.045 nan 8.290 nan 0.000 0.543 294 I N 0.910 121.402 120.570 -0.131 0.000 2.163 294 I HA -0.161 4.272 4.170 0.439 0.000 0.243 294 I C 2.938 178.951 176.117 -0.173 0.000 1.085 294 I CA 1.277 62.503 61.300 -0.123 0.000 1.347 294 I CB -0.988 37.076 38.000 0.106 0.000 1.044 294 I HN 0.252 nan 8.210 nan 0.000 0.408 295 M N -0.056 119.451 119.600 -0.154 0.000 2.080 295 M HA -0.237 4.506 4.480 0.439 0.000 0.260 295 M C 2.158 178.001 176.300 -0.760 0.000 1.068 295 M CA 1.803 56.899 55.300 -0.340 0.000 1.109 295 M CB -0.534 31.888 32.600 -0.296 0.000 1.342 295 M HN 0.208 nan 8.290 nan 0.000 0.405 296 E N 0.238 120.074 120.200 -0.607 0.000 2.110 296 E HA -0.166 4.447 4.350 0.439 0.000 0.193 296 E C 2.127 178.028 176.600 -1.165 0.000 0.988 296 E CA 1.225 57.145 56.400 -0.800 0.000 0.804 296 E CB -0.125 29.245 29.700 -0.550 0.000 0.745 296 E HN 0.522 nan 8.360 nan 0.000 0.458 297 A N 1.245 123.385 122.820 -1.133 0.000 1.902 297 A HA -0.258 4.325 4.320 0.439 0.000 0.217 297 A C 2.045 179.406 177.584 -0.372 0.000 1.181 297 A CA 1.434 52.973 52.037 -0.829 0.000 0.623 297 A CB -0.463 18.251 19.000 -0.477 0.000 0.818 297 A HN 0.187 nan 8.150 nan 0.000 0.443 298 Q N -0.626 118.991 119.800 -0.305 0.000 2.084 298 Q HA -0.247 4.357 4.340 0.439 0.000 0.202 298 Q C 2.326 178.255 176.000 -0.118 0.000 0.978 298 Q CA 1.825 57.588 55.803 -0.067 0.000 0.844 298 Q CB -0.242 28.614 28.738 0.196 0.000 0.898 298 Q HN 0.792 nan 8.270 nan 0.000 0.426 299 Q N -0.556 118.926 119.800 -0.530 0.000 2.084 299 Q HA -0.208 4.395 4.340 0.439 0.000 0.202 299 Q C 1.697 177.572 176.000 -0.208 0.000 0.978 299 Q CA 1.403 56.849 55.803 -0.595 0.000 0.844 299 Q CB -0.278 27.844 28.738 -1.026 0.000 0.898 299 Q HN 0.439 nan 8.270 nan 0.000 0.426 300 W N 1.285 122.356 121.300 -0.382 0.000 2.355 300 W HA -0.138 4.782 4.660 0.434 0.000 0.309 300 W C 1.678 178.129 176.519 -0.112 0.000 1.206 300 W CA 1.296 58.521 57.345 -0.201 0.000 1.284 300 W CB -0.139 29.220 29.460 -0.169 0.000 1.145 300 W HN 0.019 nan 8.180 nan 0.000 0.502 301 I N 0.297 120.893 120.570 0.044 0.000 2.286 301 I HA -0.292 4.141 4.170 0.439 0.000 0.248 301 I C 1.613 177.737 176.117 0.013 0.000 1.115 301 I CA 1.629 62.893 61.300 -0.061 0.000 1.392 301 I CB -0.570 37.309 38.000 -0.203 0.000 1.065 301 I HN -0.153 nan 8.210 nan 0.000 0.418 302 D N 0.344 120.808 120.400 0.106 0.000 2.348 302 D HA -0.088 4.816 4.640 0.439 0.000 0.216 302 D C 0.653 177.045 176.300 0.153 0.000 0.970 302 D CA 0.681 54.834 54.000 0.255 0.000 0.889 302 D CB -0.333 40.658 40.800 0.318 0.000 0.912 302 D HN 0.183 nan 8.370 nan 0.000 0.524 303 D N -0.032 120.335 120.400 -0.055 0.000 2.325 303 D HA 0.040 4.943 4.640 0.439 0.000 0.251 303 D C -1.706 174.494 176.300 -0.167 0.000 1.196 303 D CA -2.023 51.890 54.000 -0.146 0.000 0.866 303 D CB 1.760 42.409 40.800 -0.251 0.000 1.101 303 D HN -0.090 nan 8.370 nan 0.000 0.476 304 P HA -0.167 nan 4.420 nan 0.000 0.217 304 P C 0.944 178.154 177.300 -0.150 0.000 1.148 304 P CA 1.429 64.453 63.100 -0.127 0.000 0.834 304 P CB 0.275 31.825 31.700 -0.249 0.000 0.783 305 K N -1.106 119.179 120.400 -0.193 0.000 2.209 305 K HA -0.083 4.500 4.320 0.439 0.000 0.204 305 K C 1.308 177.746 176.600 -0.271 0.000 1.048 305 K CA 1.037 57.208 56.287 -0.192 0.000 0.940 305 K CB -0.361 32.037 32.500 -0.171 0.000 0.729 305 K HN 0.204 nan 8.250 nan 0.000 0.451 306 N N 0.406 118.841 118.700 -0.443 0.000 2.325 306 N HA 0.023 5.027 4.740 0.439 0.000 0.182 306 N C 1.233 176.433 175.510 -0.517 0.000 1.088 306 N CA 0.275 52.896 53.050 -0.716 0.000 0.879 306 N CB 0.261 37.739 38.487 -1.682 0.000 0.983 306 N HN 0.159 nan 8.380 nan 0.000 0.471 307 R N 0.845 121.161 120.500 -0.306 0.000 2.120 307 R HA -0.054 4.550 4.340 0.439 0.000 0.234 307 R C -0.675 175.477 176.300 -0.246 0.000 1.123 307 R CA 1.041 57.007 56.100 -0.223 0.000 0.975 307 R CB -0.983 29.318 30.300 0.002 0.000 0.866 307 R HN 0.200 nan 8.270 nan 0.000 0.446 308 P HA -0.176 nan 4.420 nan 0.000 0.216 308 P C 0.983 178.187 177.300 -0.160 0.000 1.153 308 P CA 1.178 64.188 63.100 -0.149 0.000 0.848 308 P CB 0.037 31.676 31.700 -0.102 0.000 0.787 309 E N -0.387 119.732 120.200 -0.134 0.000 2.106 309 E HA -0.127 4.486 4.350 0.439 0.000 0.192 309 E C 1.777 178.326 176.600 -0.085 0.000 0.984 309 E CA 0.910 57.276 56.400 -0.055 0.000 0.806 309 E CB -0.343 29.410 29.700 0.088 0.000 0.750 309 E HN -0.084 nan 8.360 nan 0.000 0.458 310 V N 0.536 120.354 119.914 -0.160 0.000 2.287 310 V HA -0.262 4.122 4.120 0.439 0.000 0.248 310 V C 2.411 178.247 176.094 -0.431 0.000 1.053 310 V CA 1.531 63.684 62.300 -0.244 0.000 1.027 310 V CB -0.345 31.257 31.823 -0.369 0.000 0.646 310 V HN 0.224 nan 8.190 nan 0.000 0.447 311 V N -0.568 119.032 119.914 -0.523 0.000 2.343 311 V HA -0.316 4.068 4.120 0.439 0.000 0.247 311 V C 2.475 178.399 176.094 -0.284 0.000 1.051 311 V CA 2.267 64.277 62.300 -0.484 0.000 1.036 311 V CB -0.646 30.942 31.823 -0.391 0.000 0.654 311 V HN 0.533 nan 8.190 nan 0.000 0.451 312 Q N -0.032 119.642 119.800 -0.209 0.000 2.084 312 Q HA -0.159 4.445 4.340 0.439 0.000 0.202 312 Q C 1.945 177.859 176.000 -0.143 0.000 0.978 312 Q CA 2.032 57.752 55.803 -0.138 0.000 0.844 312 Q CB -0.360 28.320 28.738 -0.097 0.000 0.898 312 Q HN 0.664 nan 8.270 nan 0.000 0.426 313 I N -0.440 120.023 120.570 -0.179 0.000 2.163 313 I HA -0.217 4.216 4.170 0.439 0.000 0.240 313 I C 2.131 178.068 176.117 -0.300 0.000 1.081 313 I CA 1.229 62.411 61.300 -0.196 0.000 1.353 313 I CB -0.499 37.369 38.000 -0.220 0.000 1.054 313 I HN 0.204 nan 8.210 nan 0.000 0.407 314 V N -2.596 117.027 119.914 -0.485 0.000 2.626 314 V HA -0.146 4.237 4.120 0.439 0.000 0.252 314 V C 2.125 177.805 176.094 -0.690 0.000 1.067 314 V CA 1.870 63.668 62.300 -0.835 0.000 1.081 314 V CB -0.701 30.447 31.823 -1.126 0.000 0.686 314 V HN 0.278 nan 8.190 nan 0.000 0.468 315 S N 0.829 116.345 115.700 -0.307 0.000 2.522 315 S HA 0.260 4.993 4.470 0.439 0.000 0.227 315 S C 1.414 176.023 174.600 0.014 0.000 0.986 315 S CA 0.460 58.626 58.200 -0.056 0.000 0.929 315 S CB -0.480 62.697 63.200 -0.037 0.000 0.769 315 S HN 0.927 nan 8.310 nan 0.000 0.529 316 G N 1.221 110.018 108.800 -0.005 0.000 2.647 316 G HA2 0.033 4.256 3.960 0.439 0.000 0.234 316 G HA3 0.033 4.256 3.960 0.439 0.000 0.234 316 G C 0.659 175.604 174.900 0.074 0.000 1.252 316 G CA -0.385 44.742 45.100 0.045 0.000 0.846 316 G HN 0.317 nan 8.290 nan 0.000 0.589 317 R N 0.759 121.280 120.500 0.035 0.000 2.103 317 R HA -0.147 4.456 4.340 0.439 0.000 0.242 317 R C 1.542 177.836 176.300 -0.011 0.000 1.142 317 R CA 1.778 57.889 56.100 0.019 0.000 0.960 317 R CB -0.139 30.160 30.300 -0.002 0.000 0.858 317 R HN 0.556 nan 8.270 nan 0.000 0.439 318 N N -0.725 117.930 118.700 -0.075 0.000 2.521 318 N HA -0.037 4.967 4.740 0.439 0.000 0.188 318 N C -0.161 175.047 175.510 -0.503 0.000 1.146 318 N CA 0.772 53.663 53.050 -0.264 0.000 0.893 318 N CB 0.188 38.470 38.487 -0.342 0.000 0.975 318 N HN 0.348 nan 8.380 nan 0.000 0.451 319 Y N -1.550 118.803 120.300 0.088 0.000 2.340 319 Y HA 0.292 5.105 4.550 0.438 0.000 0.094 319 Y C 1.560 177.691 175.900 0.384 0.000 1.091 319 Y CA -0.700 57.515 58.100 0.192 0.000 1.743 319 Y CB -0.163 38.243 38.460 -0.090 0.000 1.093 319 Y HN -0.229 nan 8.280 nan 0.000 0.228 320 F N 0.723 120.846 119.950 0.288 0.000 2.216 320 F HA -0.148 4.642 4.527 0.439 0.000 0.300 320 F C 0.840 176.685 175.800 0.074 0.000 1.085 320 F CA 1.424 59.520 58.000 0.161 0.000 1.326 320 F CB -0.155 38.911 39.000 0.111 0.000 1.027 320 F HN 0.428 nan 8.300 nan 0.000 0.497 321 N N 0.727 119.579 118.700 0.253 0.000 2.727 321 N HA -0.182 4.821 4.740 0.439 0.000 0.251 321 N C -1.129 174.436 175.510 0.092 0.000 1.040 321 N CA 0.006 53.131 53.050 0.125 0.000 0.712 321 N CB -0.724 37.816 38.487 0.088 0.000 0.912 321 N HN 0.153 nan 8.380 nan 0.000 0.545 322 V N -2.410 117.563 119.914 0.099 0.000 3.078 322 V HA 0.784 5.167 4.120 0.439 0.000 0.311 322 V C -2.573 173.539 176.094 0.030 0.000 1.138 322 V CA -1.918 60.411 62.300 0.048 0.000 1.007 322 V CB 1.776 33.622 31.823 0.037 0.000 1.045 322 V HN -0.078 nan 8.190 nan 0.000 0.432 323 P HA 0.176 nan 4.420 nan 0.000 0.263 323 P C 1.251 178.534 177.300 -0.029 0.000 1.195 323 P CA 0.630 63.727 63.100 -0.004 0.000 0.762 323 P CB 0.759 32.463 31.700 0.007 0.000 0.799 324 T N -0.647 113.883 114.554 -0.040 0.000 2.803 324 T HA -0.233 4.380 4.350 0.439 0.000 0.269 324 T C 1.650 176.284 174.700 -0.110 0.000 1.052 324 T CA 2.008 64.068 62.100 -0.068 0.000 1.136 324 T CB -1.547 67.278 68.868 -0.072 0.000 0.864 324 T HN 0.486 nan 8.240 nan 0.000 0.467 325 T N 2.319 116.805 114.554 -0.114 0.000 2.737 325 T HA -0.163 4.451 4.350 0.439 0.000 0.269 325 T C 2.055 176.471 174.700 -0.473 0.000 1.040 325 T CA 1.472 63.460 62.100 -0.187 0.000 1.142 325 T CB -1.132 67.685 68.868 -0.084 0.000 0.861 325 T HN 0.804 nan 8.240 nan 0.000 0.456 326 I N -1.737 118.571 120.570 -0.437 0.000 2.830 326 I HA 0.197 4.630 4.170 0.439 0.000 0.263 326 I C 1.986 177.838 176.117 -0.441 0.000 1.230 326 I CA 1.118 61.995 61.300 -0.704 0.000 1.480 326 I CB -0.361 37.563 38.000 -0.126 0.000 1.095 326 I HN 0.190 nan 8.210 nan 0.000 0.455 327 L N 0.215 121.322 121.223 -0.194 0.000 2.701 327 L HA 0.207 4.810 4.340 0.439 0.000 0.238 327 L C 2.226 179.141 176.870 0.076 0.000 1.106 327 L CA 0.166 55.033 54.840 0.044 0.000 0.898 327 L CB 0.002 42.179 42.059 0.197 0.000 1.188 327 L HN 0.142 nan 8.230 nan 0.000 0.508 328 E N 0.174 120.323 120.200 -0.084 0.000 2.085 328 E HA -0.190 4.423 4.350 0.439 0.000 0.194 328 E C 2.132 178.718 176.600 -0.023 0.000 0.994 328 E CA 1.714 58.086 56.400 -0.046 0.000 0.801 328 E CB 0.061 29.706 29.700 -0.091 0.000 0.743 328 E HN 0.341 nan 8.360 nan 0.000 0.453 329 S N 0.760 116.388 115.700 -0.119 0.000 2.343 329 S HA -0.093 4.640 4.470 0.439 0.000 0.219 329 S C -0.830 173.635 174.600 -0.225 0.000 1.033 329 S CA 1.271 59.399 58.200 -0.121 0.000 1.014 329 S CB -1.127 62.026 63.200 -0.079 0.000 0.915 329 S HN 0.134 nan 8.310 nan 0.000 0.435 330 P HA -0.080 nan 4.420 nan 0.000 0.216 330 P C 0.831 177.931 177.300 -0.334 0.000 1.150 330 P CA 1.043 63.802 63.100 -0.569 0.000 0.843 330 P CB -0.130 31.380 31.700 -0.317 0.000 0.787 331 F N -0.650 119.229 119.950 -0.119 0.000 2.771 331 F HA -0.017 4.778 4.527 0.446 0.000 0.299 331 F C 1.677 177.483 175.800 0.010 0.000 1.177 331 F CA 1.181 59.158 58.000 -0.037 0.000 1.450 331 F CB -0.350 38.652 39.000 0.003 0.000 1.114 331 F HN -0.114 nan 8.300 nan 0.000 0.587 332 K N -0.827 119.628 120.400 0.091 0.000 2.374 332 K HA 0.289 4.872 4.320 0.439 0.000 0.202 332 K C 1.205 177.858 176.600 0.089 0.000 1.040 332 K CA 0.491 56.881 56.287 0.171 0.000 1.085 332 K CB 0.780 33.343 32.500 0.104 0.000 0.873 332 K HN 0.119 nan 8.250 nan 0.000 0.539 333 G N 2.446 111.190 108.800 -0.094 0.000 2.160 333 G HA2 -0.284 3.939 3.960 0.439 0.000 0.244 333 G HA3 -0.284 3.939 3.960 0.439 0.000 0.244 333 G C -0.461 174.416 174.900 -0.037 0.000 1.022 333 G CA 0.012 45.073 45.100 -0.064 0.000 0.741 333 G HN 0.333 nan 8.290 nan 0.000 0.508 334 Q N -0.678 118.991 119.800 -0.219 0.000 2.325 334 Q HA 0.658 5.262 4.340 0.439 0.000 0.262 334 Q C -1.087 174.732 176.000 -0.303 0.000 0.968 334 Q CA -0.534 55.191 55.803 -0.130 0.000 0.877 334 Q CB 1.416 30.122 28.738 -0.052 0.000 1.253 334 Q HN 0.433 nan 8.270 nan 0.000 0.448 335 Y N 0.167 120.496 120.300 0.048 0.000 2.421 335 Y HA 0.260 5.072 4.550 0.437 0.000 0.339 335 Y C -0.054 175.873 175.900 0.044 0.000 0.996 335 Y CA -0.859 57.274 58.100 0.055 0.000 1.046 335 Y CB 2.310 40.778 38.460 0.013 0.000 1.226 335 Y HN 0.395 nan 8.280 nan 0.000 0.445 336 T N 4.931 119.602 114.554 0.195 0.000 2.749 336 T HA 0.143 4.756 4.350 0.439 0.000 0.295 336 T C 1.004 175.774 174.700 0.118 0.000 0.936 336 T CA -0.421 61.748 62.100 0.115 0.000 1.060 336 T CB 0.525 69.429 68.868 0.061 0.000 0.904 336 T HN 0.569 nan 8.240 nan 0.000 0.500 337 M N 2.024 121.680 119.600 0.094 0.000 2.357 337 M HA 0.222 4.965 4.480 0.439 0.000 0.266 337 M C 1.516 177.885 176.300 0.116 0.000 1.095 337 M CA 0.676 56.028 55.300 0.086 0.000 1.156 337 M CB -1.439 31.192 32.600 0.053 0.000 1.365 337 M HN 0.918 nan 8.290 nan 0.000 0.447 338 G N 1.041 109.883 108.800 0.070 0.000 2.725 338 G HA2 -0.209 4.014 3.960 0.439 0.000 0.220 338 G HA3 -0.209 4.014 3.960 0.439 0.000 0.220 338 G C -0.066 174.787 174.900 -0.078 0.000 1.357 338 G CA -0.057 45.068 45.100 0.042 0.000 0.866 338 G HN 0.451 nan 8.290 nan 0.000 0.548 339 D N -1.163 119.099 120.400 -0.231 0.000 2.708 339 D HA 0.182 5.085 4.640 0.439 0.000 0.236 339 D C 1.849 178.026 176.300 -0.205 0.000 1.146 339 D CA 3.307 57.054 54.000 -0.421 0.000 0.662 339 D CB -1.227 38.994 40.800 -0.965 0.000 1.059 339 D HN 2.602 nan 8.370 nan 0.000 0.428 340 G N -0.945 107.788 108.800 -0.111 0.000 2.166 340 G HA2 -0.354 3.869 3.960 0.439 0.000 0.260 340 G HA3 -0.354 3.869 3.960 0.439 0.000 0.260 340 G C 0.135 175.011 174.900 -0.040 0.000 0.986 340 G CA 0.791 45.853 45.100 -0.062 0.000 0.683 340 G HN 0.536 nan 8.290 nan 0.000 0.527 341 Q N 0.577 120.355 119.800 -0.038 0.000 2.230 341 Q HA 0.469 5.072 4.340 0.439 0.000 0.248 341 Q C -1.854 174.149 176.000 0.006 0.000 0.915 341 Q CA -1.925 53.872 55.803 -0.010 0.000 0.900 341 Q CB 1.020 29.758 28.738 -0.001 0.000 1.229 341 Q HN 0.371 nan 8.270 nan 0.000 0.439 342 P HA 0.081 nan 4.420 nan 0.000 0.267 342 P C -0.850 176.469 177.300 0.033 0.000 1.200 342 P CA -0.055 63.058 63.100 0.021 0.000 0.772 342 P CB 0.531 32.244 31.700 0.021 0.000 0.855 343 A N 3.586 126.432 122.820 0.042 0.000 2.386 343 A HA 0.372 4.955 4.320 0.439 0.000 0.248 343 A C 0.461 178.088 177.584 0.070 0.000 1.082 343 A CA -0.510 51.565 52.037 0.063 0.000 0.789 343 A CB -0.178 18.861 19.000 0.064 0.000 1.025 343 A HN 0.543 nan 8.150 nan 0.000 0.490 344 I N 1.159 121.793 120.570 0.106 0.000 2.353 344 I HA 0.269 4.702 4.170 0.439 0.000 0.293 344 I C -0.441 175.749 176.117 0.120 0.000 0.992 344 I CA -0.031 61.337 61.300 0.112 0.000 1.268 344 I CB 1.448 39.534 38.000 0.142 0.000 1.387 344 I HN 0.588 nan 8.210 nan 0.000 0.478 345 D N 5.551 126.006 120.400 0.091 0.000 2.586 345 D HA 0.211 5.114 4.640 0.439 0.000 0.254 345 D C -1.575 174.777 176.300 0.088 0.000 1.248 345 D CA -0.173 53.876 54.000 0.081 0.000 0.843 345 D CB 0.617 41.455 40.800 0.064 0.000 1.332 345 D HN 0.402 nan 8.370 nan 0.000 0.523 346 D N 2.167 122.630 120.400 0.104 0.000 2.764 346 D HA 0.050 4.953 4.640 0.439 0.000 0.227 346 D C 0.401 176.788 176.300 0.144 0.000 1.347 346 D CA -0.609 53.462 54.000 0.119 0.000 0.953 346 D CB 0.592 41.442 40.800 0.084 0.000 1.476 346 D HN 0.084 nan 8.370 nan 0.000 0.585 347 F N 2.977 122.954 119.950 0.044 0.000 2.192 347 F HA -0.181 4.616 4.527 0.450 0.000 0.301 347 F C 1.888 177.725 175.800 0.061 0.000 1.079 347 F CA 1.601 59.629 58.000 0.046 0.000 1.303 347 F CB 0.371 39.395 39.000 0.040 0.000 1.024 347 F HN 0.404 nan 8.300 nan 0.000 0.494 348 Q N 0.347 120.256 119.800 0.182 0.000 2.437 348 Q HA -0.117 4.486 4.340 0.439 0.000 0.210 348 Q C 1.524 177.540 176.000 0.025 0.000 0.972 348 Q CA 1.142 57.037 55.803 0.153 0.000 0.903 348 Q CB -0.267 28.613 28.738 0.237 0.000 0.967 348 Q HN 0.507 nan 8.270 nan 0.000 0.486 349 K N -0.218 120.160 120.400 -0.036 0.000 2.358 349 K HA 0.192 4.775 4.320 0.439 0.000 0.197 349 K C 0.825 177.385 176.600 -0.066 0.000 1.025 349 K CA 0.038 56.269 56.287 -0.094 0.000 1.104 349 K CB 0.939 33.403 32.500 -0.059 0.000 0.855 349 K HN 0.038 nan 8.250 nan 0.000 0.531 350 G N 2.442 111.172 108.800 -0.117 0.000 2.568 350 G HA2 0.253 4.476 3.960 0.439 0.000 0.293 350 G HA3 0.253 4.476 3.960 0.439 0.000 0.293 350 G C -2.708 172.024 174.900 -0.280 0.000 1.347 350 G CA -1.280 43.747 45.100 -0.122 0.000 1.039 350 G HN -0.152 nan 8.290 nan 0.000 0.523 351 P HA 0.271 nan 4.420 nan 0.000 0.271 351 P C -0.886 176.138 177.300 -0.459 0.000 1.216 351 P CA 0.154 62.981 63.100 -0.455 0.000 0.776 351 P CB 1.267 32.657 31.700 -0.517 0.000 0.881 352 L N 3.323 124.251 121.223 -0.493 0.000 2.408 352 L HA 0.368 4.971 4.340 0.439 0.000 0.268 352 L C 0.448 177.106 176.870 -0.353 0.000 0.986 352 L CA -0.657 54.028 54.840 -0.258 0.000 0.820 352 L CB 1.957 43.931 42.059 -0.141 0.000 1.303 352 L HN 0.345 nan 8.230 nan 0.000 0.411 353 Y N -0.254 120.088 120.300 0.070 0.000 2.430 353 Y HA 0.082 4.906 4.550 0.456 0.000 0.254 353 Y C 1.339 177.387 175.900 0.247 0.000 1.088 353 Y CA -0.115 58.059 58.100 0.125 0.000 1.267 353 Y CB 0.658 39.204 38.460 0.144 0.000 1.204 353 Y HN 0.623 nan 8.280 nan 0.000 0.515 354 W N 0.702 122.080 121.300 0.130 0.000 3.517 354 W HA 0.269 5.189 4.660 0.432 0.000 0.234 354 W C -0.494 176.045 176.519 0.032 0.000 0.972 354 W CA 0.201 57.588 57.345 0.069 0.000 2.002 354 W CB 0.709 30.188 29.460 0.032 0.000 1.018 354 W HN -0.357 nan 8.180 nan 0.000 0.712 355 K N 1.603 121.989 120.400 -0.023 0.000 2.371 355 K HA 0.229 4.813 4.320 0.439 0.000 0.251 355 K C -1.118 175.392 176.600 -0.149 0.000 0.934 355 K CA -0.540 55.631 56.287 -0.192 0.000 0.798 355 K CB 2.352 34.769 32.500 -0.139 0.000 1.204 355 K HN -0.062 nan 8.250 nan 0.000 0.427 356 D N -0.780 119.447 120.400 -0.288 0.000 2.727 356 D HA 0.243 5.146 4.640 0.439 0.000 0.264 356 D C 0.947 176.809 176.300 -0.730 0.000 1.101 356 D CA -0.840 52.846 54.000 -0.524 0.000 1.122 356 D CB 0.208 40.651 40.800 -0.594 0.000 1.390 356 D HN 0.414 nan 8.370 nan 0.000 0.606 357 G N -0.972 106.919 108.800 -1.515 0.000 2.625 357 G HA2 -0.019 4.205 3.960 0.439 0.000 0.214 357 G HA3 -0.019 4.205 3.960 0.439 0.000 0.214 357 G C 1.062 175.674 174.900 -0.481 0.000 1.132 357 G CA 0.475 45.056 45.100 -0.865 0.000 0.782 357 G HN 0.461 nan 8.290 nan 0.000 0.538 358 I N -1.187 119.081 120.570 -0.502 0.000 3.194 358 I HA 0.357 4.790 4.170 0.439 0.000 0.271 358 I C 1.502 177.516 176.117 -0.171 0.000 1.150 358 I CA 0.732 61.901 61.300 -0.218 0.000 1.440 358 I CB 0.690 38.612 38.000 -0.129 0.000 1.276 358 I HN 0.220 nan 8.210 nan 0.000 0.457 359 G N 0.009 108.697 108.800 -0.187 0.000 2.604 359 G HA2 0.106 4.329 3.960 0.439 0.000 0.242 359 G HA3 0.106 4.329 3.960 0.439 0.000 0.242 359 G C -1.538 173.273 174.900 -0.149 0.000 1.208 359 G CA -0.460 44.578 45.100 -0.103 0.000 0.912 359 G HN -0.004 nan 8.290 nan 0.000 0.502 360 N N 0.240 118.868 118.700 -0.121 0.000 2.472 360 N HA 0.246 5.249 4.740 0.439 0.000 0.277 360 N C 1.304 176.695 175.510 -0.198 0.000 1.081 360 N CA -0.180 52.683 53.050 -0.312 0.000 0.973 360 N CB 1.930 40.151 38.487 -0.444 0.000 1.105 360 N HN 0.096 nan 8.380 nan 0.000 0.470 361 V N 2.879 122.642 119.914 -0.252 0.000 2.346 361 V HA -0.141 4.242 4.120 0.439 0.000 0.244 361 V C 2.384 178.391 176.094 -0.144 0.000 1.037 361 V CA 1.477 63.687 62.300 -0.150 0.000 1.029 361 V CB -0.677 31.081 31.823 -0.109 0.000 0.663 361 V HN 0.753 nan 8.190 nan 0.000 0.454 362 S N -1.228 114.418 115.700 -0.090 0.000 2.370 362 S HA -0.191 4.542 4.470 0.439 0.000 0.226 362 S C 0.946 175.337 174.600 -0.348 0.000 1.033 362 S CA 0.672 58.924 58.200 0.086 0.000 1.011 362 S CB -0.429 63.171 63.200 0.668 0.000 0.852 362 S HN 0.554 nan 8.310 nan 0.000 0.457 363 Y N 4.908 124.553 120.300 -1.093 0.000 2.721 363 Y HA 0.206 5.023 4.550 0.445 0.000 0.329 363 Y C -2.422 172.946 175.900 -0.887 0.000 1.211 363 Y CA -2.431 54.581 58.100 -1.814 0.000 1.512 363 Y CB 0.477 37.861 38.460 -1.794 0.000 1.249 363 Y HN 0.188 nan 8.280 nan 0.000 0.549 364 P HA 0.072 nan 4.420 nan 0.000 0.262 364 P C -1.461 175.419 177.300 -0.700 0.000 1.620 364 P CA 0.021 62.825 63.100 -0.493 0.000 1.089 364 P CB -0.409 31.247 31.700 -0.073 0.000 1.601 365 Y N 2.009 122.074 120.300 -0.391 0.000 2.526 365 Y HA 0.014 4.821 4.550 0.429 0.000 0.330 365 Y C 2.108 177.959 175.900 -0.081 0.000 1.156 365 Y CA 0.354 58.294 58.100 -0.266 0.000 1.419 365 Y CB 0.537 38.776 38.460 -0.368 0.000 1.250 365 Y HN 0.275 nan 8.280 nan 0.000 0.540 366 K N 0.975 121.446 120.400 0.118 0.000 2.283 366 K HA -0.148 4.435 4.320 0.439 0.000 0.202 366 K C 1.990 178.716 176.600 0.209 0.000 1.048 366 K CA 1.357 57.736 56.287 0.154 0.000 0.948 366 K CB -0.017 32.560 32.500 0.128 0.000 0.742 366 K HN 0.761 nan 8.250 nan 0.000 0.458 367 S N 0.262 116.072 115.700 0.184 0.000 2.447 367 S HA -0.141 4.592 4.470 0.439 0.000 0.233 367 S C 1.606 176.446 174.600 0.400 0.000 1.006 367 S CA 0.824 59.166 58.200 0.238 0.000 0.957 367 S CB -0.327 62.945 63.200 0.120 0.000 0.773 367 S HN 0.310 nan 8.310 nan 0.000 0.507 368 H N 1.641 120.913 119.070 0.337 0.000 2.415 368 H HA 0.180 5.011 4.556 0.457 0.000 0.297 368 H C 1.590 177.136 175.328 0.362 0.000 1.048 368 H CA 1.207 57.447 56.048 0.320 0.000 1.365 368 H CB -0.805 29.175 29.762 0.364 0.000 1.421 368 H HN 0.444 nan 8.280 nan 0.000 0.533 369 D N 0.470 121.152 120.400 0.470 0.000 2.123 369 D HA -0.129 4.775 4.640 0.439 0.000 0.196 369 D C 2.208 178.655 176.300 0.245 0.000 0.992 369 D CA 0.525 54.735 54.000 0.350 0.000 0.833 369 D CB -0.236 40.733 40.800 0.282 0.000 0.954 369 D HN 0.087 nan 8.370 nan 0.000 0.455 370 L N -0.554 120.825 121.223 0.261 0.000 2.046 370 L HA -0.090 4.513 4.340 0.439 0.000 0.208 370 L C 1.876 178.818 176.870 0.120 0.000 1.077 370 L CA 1.582 56.560 54.840 0.230 0.000 0.747 370 L CB -0.693 41.567 42.059 0.335 0.000 0.896 370 L HN 0.270 nan 8.230 nan 0.000 0.432 371 W N -0.431 120.773 121.300 -0.160 0.000 2.355 371 W HA -0.246 4.661 4.660 0.413 0.000 0.309 371 W C 2.253 178.462 176.519 -0.517 0.000 1.206 371 W CA 1.901 58.777 57.345 -0.781 0.000 1.284 371 W CB -0.540 28.327 29.460 -0.988 0.000 1.145 371 W HN 0.178 nan 8.180 nan 0.000 0.502 372 F N 0.241 120.098 119.950 -0.155 0.000 2.126 372 F HA -0.266 4.510 4.527 0.414 0.000 0.299 372 F C 2.287 177.787 175.800 -0.500 0.000 1.096 372 F CA 1.513 59.250 58.000 -0.438 0.000 1.255 372 F CB -0.794 38.149 39.000 -0.095 0.000 0.997 372 F HN -0.177 nan 8.300 nan 0.000 0.479 373 L N -1.052 120.103 121.223 -0.114 0.000 2.156 373 L HA -0.137 4.466 4.340 0.439 0.000 0.208 373 L C 2.291 179.071 176.870 -0.150 0.000 1.095 373 L CA 1.159 55.957 54.840 -0.069 0.000 0.770 373 L CB -1.017 41.030 42.059 -0.019 0.000 0.914 373 L HN 0.128 nan 8.230 nan 0.000 0.439 374 T N -0.907 113.480 114.554 -0.279 0.000 2.777 374 T HA -0.195 4.419 4.350 0.439 0.000 0.266 374 T C 1.769 176.211 174.700 -0.431 0.000 1.040 374 T CA 1.321 63.263 62.100 -0.264 0.000 1.141 374 T CB -0.036 68.721 68.868 -0.185 0.000 0.868 374 T HN 0.174 nan 8.240 nan 0.000 0.444 375 E N 1.007 120.694 120.200 -0.855 0.000 2.204 375 E HA -0.029 4.584 4.350 0.439 0.000 0.194 375 E C 2.325 178.675 176.600 -0.415 0.000 0.989 375 E CA 0.718 56.580 56.400 -0.896 0.000 0.824 375 E CB -0.242 28.387 29.700 -1.784 0.000 0.756 375 E HN 0.303 nan 8.360 nan 0.000 0.477 376 S N -0.157 115.441 115.700 -0.171 0.000 2.368 376 S HA -0.089 4.645 4.470 0.439 0.000 0.224 376 S C 1.908 176.454 174.600 -0.089 0.000 1.029 376 S CA 1.068 59.408 58.200 0.234 0.000 0.988 376 S CB -0.225 63.237 63.200 0.437 0.000 0.838 376 S HN 0.295 nan 8.310 nan 0.000 0.462 377 I N 1.341 121.839 120.570 -0.120 0.000 2.286 377 I HA -0.184 4.249 4.170 0.439 0.000 0.248 377 I C 2.708 178.658 176.117 -0.278 0.000 1.115 377 I CA 0.998 62.215 61.300 -0.139 0.000 1.392 377 I CB -0.307 37.637 38.000 -0.093 0.000 1.065 377 I HN 0.234 nan 8.210 nan 0.000 0.418 378 R N 0.797 121.040 120.500 -0.428 0.000 2.103 378 R HA -0.216 4.387 4.340 0.439 0.000 0.242 378 R C 1.563 177.400 176.300 -0.771 0.000 1.142 378 R CA 2.040 57.739 56.100 -0.669 0.000 0.960 378 R CB -0.313 29.419 30.300 -0.945 0.000 0.858 378 R HN 0.414 nan 8.270 nan 0.000 0.439 379 W N -0.152 120.833 121.300 -0.525 0.000 3.388 379 W HA 0.290 5.208 4.660 0.429 0.000 0.324 379 W C 0.972 177.138 176.519 -0.588 0.000 1.250 379 W CA 0.008 56.933 57.345 -0.700 0.000 1.809 379 W CB 0.520 29.183 29.460 -1.329 0.000 1.083 379 W HN 0.409 nan 8.180 nan 0.000 0.685 380 G N 0.487 109.149 108.800 -0.230 0.000 2.198 380 G HA2 -0.333 3.891 3.960 0.439 0.000 0.260 380 G HA3 -0.333 3.891 3.960 0.439 0.000 0.260 380 G C -0.161 174.760 174.900 0.035 0.000 1.025 380 G CA -0.527 44.529 45.100 -0.072 0.000 0.769 380 G HN 0.062 nan 8.290 nan 0.000 0.507 381 F N 0.587 120.481 119.950 -0.092 0.000 2.484 381 F HA 0.447 5.233 4.527 0.431 0.000 0.360 381 F C 1.685 177.222 175.800 -0.437 0.000 1.101 381 F CA -0.132 57.619 58.000 -0.416 0.000 1.251 381 F CB -0.118 38.506 39.000 -0.627 0.000 1.132 381 F HN 0.507 nan 8.300 nan 0.000 0.570 382 H N 0.967 120.168 119.070 0.218 0.000 2.672 382 H HA -0.195 4.621 4.556 0.434 0.000 0.325 382 H C 1.189 176.575 175.328 0.096 0.000 1.158 382 H CA 0.591 56.709 56.048 0.117 0.000 1.134 382 H CB -1.244 28.582 29.762 0.107 0.000 1.553 382 H HN 0.640 nan 8.280 nan 0.000 0.419 383 K N 0.427 120.902 120.400 0.125 0.000 2.127 383 K HA -0.191 4.393 4.320 0.439 0.000 0.208 383 K C 1.650 178.297 176.600 0.078 0.000 1.047 383 K CA 1.769 58.105 56.287 0.082 0.000 0.927 383 K CB -0.056 32.476 32.500 0.054 0.000 0.716 383 K HN 0.525 nan 8.250 nan 0.000 0.450 384 N N 0.162 118.912 118.700 0.083 0.000 2.305 384 N HA -0.026 4.978 4.740 0.439 0.000 0.179 384 N C 1.749 177.300 175.510 0.070 0.000 1.019 384 N CA 1.004 54.092 53.050 0.064 0.000 0.869 384 N CB -0.074 38.444 38.487 0.053 0.000 1.000 384 N HN 0.135 nan 8.380 nan 0.000 0.431 385 A N 1.066 123.942 122.820 0.093 0.000 1.898 385 A HA 0.076 4.659 4.320 0.439 0.000 0.216 385 A C 1.218 178.851 177.584 0.081 0.000 1.181 385 A CA 0.845 52.928 52.037 0.077 0.000 0.620 385 A CB -0.140 18.901 19.000 0.068 0.000 0.819 385 A HN 0.217 nan 8.150 nan 0.000 0.442 386 I N 0.362 121.003 120.570 0.118 0.000 2.833 386 I HA 0.187 4.620 4.170 0.439 0.000 0.286 386 I C -1.945 174.224 176.117 0.087 0.000 1.287 386 I CA -1.238 60.125 61.300 0.106 0.000 1.046 386 I CB 1.720 39.809 38.000 0.149 0.000 1.612 386 I HN 0.127 nan 8.210 nan 0.000 0.585 387 P HA 0.010 nan 4.420 nan 0.000 0.236 387 P C -0.511 176.805 177.300 0.026 0.000 1.177 387 P CA 0.985 64.109 63.100 0.041 0.000 0.773 387 P CB 0.083 31.804 31.700 0.035 0.000 0.878 388 D N -2.597 117.821 120.400 0.031 0.000 2.639 388 D HA 0.142 5.046 4.640 0.439 0.000 0.271 388 D C 0.761 177.079 176.300 0.030 0.000 1.254 388 D CA -0.862 53.152 54.000 0.022 0.000 0.810 388 D CB 0.213 41.024 40.800 0.019 0.000 1.351 388 D HN -0.275 nan 8.370 nan 0.000 0.427 389 L N -0.314 120.925 121.223 0.028 0.000 2.201 389 L HA -0.010 4.594 4.340 0.439 0.000 0.212 389 L C 1.610 178.506 176.870 0.045 0.000 1.105 389 L CA 1.419 56.283 54.840 0.039 0.000 0.775 389 L CB -0.359 41.724 42.059 0.041 0.000 0.913 389 L HN 0.579 nan 8.230 nan 0.000 0.440 390 D N -0.591 119.831 120.400 0.038 0.000 2.117 390 D HA -0.170 4.733 4.640 0.439 0.000 0.198 390 D C 2.012 178.339 176.300 0.045 0.000 0.982 390 D CA 1.502 55.526 54.000 0.039 0.000 0.828 390 D CB 0.227 41.046 40.800 0.031 0.000 0.967 390 D HN 0.087 nan 8.370 nan 0.000 0.464 391 T N -0.371 114.209 114.554 0.044 0.000 2.746 391 T HA -0.093 4.520 4.350 0.439 0.000 0.267 391 T C 1.946 176.682 174.700 0.060 0.000 1.039 391 T CA 1.297 63.426 62.100 0.049 0.000 1.142 391 T CB -0.506 68.390 68.868 0.047 0.000 0.866 391 T HN 0.268 nan 8.240 nan 0.000 0.444 392 A N 1.400 124.257 122.820 0.061 0.000 1.883 392 A HA -0.208 4.375 4.320 0.439 0.000 0.217 392 A C 2.290 179.925 177.584 0.084 0.000 1.186 392 A CA 2.063 54.142 52.037 0.070 0.000 0.624 392 A CB -0.832 18.204 19.000 0.059 0.000 0.822 392 A HN 0.421 nan 8.150 nan 0.000 0.444 393 Q N 0.065 119.912 119.800 0.079 0.000 2.124 393 Q HA -0.148 4.455 4.340 0.439 0.000 0.202 393 Q C 1.915 177.967 176.000 0.086 0.000 0.977 393 Q CA 2.228 58.083 55.803 0.087 0.000 0.850 393 Q CB -0.317 28.465 28.738 0.073 0.000 0.901 393 Q HN 0.701 nan 8.270 nan 0.000 0.429 394 K N -0.363 120.081 120.400 0.073 0.000 2.057 394 K HA -0.101 4.483 4.320 0.439 0.000 0.207 394 K C 2.090 178.738 176.600 0.080 0.000 1.049 394 K CA 1.513 57.840 56.287 0.068 0.000 0.931 394 K CB -0.208 32.325 32.500 0.055 0.000 0.714 394 K HN 0.273 nan 8.250 nan 0.000 0.440 395 I N 1.010 121.635 120.570 0.091 0.000 2.179 395 I HA -0.280 4.153 4.170 0.439 0.000 0.242 395 I C 2.230 178.438 176.117 0.152 0.000 1.088 395 I CA 1.232 62.598 61.300 0.110 0.000 1.357 395 I CB -0.274 37.801 38.000 0.124 0.000 1.051 395 I HN 0.115 nan 8.210 nan 0.000 0.409 396 I N 0.734 121.414 120.570 0.183 0.000 2.208 396 I HA -0.322 4.112 4.170 0.439 0.000 0.245 396 I C 1.899 178.099 176.117 0.138 0.000 1.097 396 I CA 1.418 62.847 61.300 0.214 0.000 1.363 396 I CB -0.512 37.601 38.000 0.188 0.000 1.051 396 I HN 0.258 nan 8.210 nan 0.000 0.413 397 D N 0.830 121.295 120.400 0.108 0.000 2.264 397 D HA -0.119 4.784 4.640 0.439 0.000 0.208 397 D C 2.063 178.411 176.300 0.080 0.000 0.966 397 D CA 1.001 55.052 54.000 0.084 0.000 0.864 397 D CB -0.033 40.810 40.800 0.073 0.000 0.933 397 D HN 0.411 nan 8.370 nan 0.000 0.499 398 K N -0.063 120.391 120.400 0.091 0.000 2.211 398 K HA 0.052 4.635 4.320 0.439 0.000 0.201 398 K C 1.975 178.667 176.600 0.153 0.000 1.052 398 K CA 0.262 56.615 56.287 0.110 0.000 0.973 398 K CB 0.684 33.237 32.500 0.087 0.000 0.766 398 K HN -0.020 nan 8.250 nan 0.000 0.466 399 V N 1.345 121.310 119.914 0.085 0.000 2.492 399 V HA -0.064 4.319 4.120 0.439 0.000 0.241 399 V C 0.941 177.062 176.094 0.046 0.000 1.041 399 V CA 0.403 62.716 62.300 0.022 0.000 1.057 399 V CB -0.268 31.373 31.823 -0.304 0.000 0.711 399 V HN 0.347 nan 8.190 nan 0.000 0.468 400 N N 2.002 120.721 118.700 0.031 0.000 2.452 400 N HA 0.012 5.016 4.740 0.439 0.000 0.266 400 N C -0.135 175.384 175.510 0.016 0.000 1.175 400 N CA 0.076 53.150 53.050 0.039 0.000 0.945 400 N CB 0.561 39.092 38.487 0.073 0.000 1.063 400 N HN 0.118 nan 8.380 nan 0.000 0.472 401 R N 2.920 123.423 120.500 0.005 0.000 3.135 401 R HA 0.053 4.656 4.340 0.439 0.000 0.343 401 R C 0.641 176.968 176.300 0.043 0.000 1.227 401 R CA -0.319 55.752 56.100 -0.048 0.000 1.227 401 R CB -0.028 30.158 30.300 -0.190 0.000 1.436 401 R HN 0.691 nan 8.270 nan 0.000 0.595 402 E N 0.512 120.729 120.200 0.028 0.000 2.267 402 E HA -0.227 4.386 4.350 0.439 0.000 0.197 402 E C 1.027 177.773 176.600 0.243 0.000 0.998 402 E CA 1.831 58.255 56.400 0.040 0.000 0.830 402 E CB -0.129 29.480 29.700 -0.151 0.000 0.751 402 E HN 0.365 nan 8.360 nan 0.000 0.491 403 D N 1.501 121.995 120.400 0.156 0.000 2.178 403 D HA -0.199 4.704 4.640 0.439 0.000 0.201 403 D C 1.944 178.341 176.300 0.161 0.000 0.980 403 D CA 0.962 55.054 54.000 0.154 0.000 0.842 403 D CB -0.335 40.510 40.800 0.075 0.000 0.948 403 D HN 0.357 nan 8.370 nan 0.000 0.472 404 L N -1.129 120.178 121.223 0.138 0.000 2.156 404 L HA -0.004 4.600 4.340 0.439 0.000 0.208 404 L C 2.556 179.548 176.870 0.205 0.000 1.095 404 L CA 0.635 55.551 54.840 0.127 0.000 0.770 404 L CB -0.457 41.653 42.059 0.086 0.000 0.914 404 L HN 0.127 nan 8.230 nan 0.000 0.439 405 W N 1.388 122.752 121.300 0.108 0.000 2.379 405 W HA -0.166 4.759 4.660 0.441 0.000 0.307 405 W C 2.758 179.380 176.519 0.172 0.000 1.200 405 W CA 1.280 58.719 57.345 0.158 0.000 1.297 405 W CB 0.015 29.584 29.460 0.182 0.000 1.140 405 W HN -0.093 nan 8.180 nan 0.000 0.507 406 R N 0.040 120.902 120.500 0.603 0.000 2.080 406 R HA -0.243 4.361 4.340 0.439 0.000 0.236 406 R C 2.157 178.544 176.300 0.144 0.000 1.137 406 R CA 2.088 58.431 56.100 0.406 0.000 0.943 406 R CB -0.839 29.643 30.300 0.303 0.000 0.846 406 R HN 0.322 nan 8.270 nan 0.000 0.431 407 E N 0.431 120.696 120.200 0.109 0.000 2.051 407 E HA -0.200 4.413 4.350 0.439 0.000 0.192 407 E C 1.943 178.528 176.600 -0.025 0.000 0.991 407 E CA 1.320 57.743 56.400 0.038 0.000 0.799 407 E CB -0.053 29.672 29.700 0.041 0.000 0.748 407 E HN 0.384 nan 8.360 nan 0.000 0.449 408 A N 1.016 123.801 122.820 -0.058 0.000 1.902 408 A HA -0.083 4.500 4.320 0.439 0.000 0.217 408 A C 2.400 179.860 177.584 -0.206 0.000 1.181 408 A CA 1.786 53.739 52.037 -0.140 0.000 0.623 408 A CB -0.831 18.073 19.000 -0.160 0.000 0.818 408 A HN 0.425 nan 8.150 nan 0.000 0.443 409 A N -0.960 121.696 122.820 -0.274 0.000 1.902 409 A HA -0.083 4.501 4.320 0.439 0.000 0.217 409 A C 2.309 179.825 177.584 -0.114 0.000 1.181 409 A CA 2.306 54.222 52.037 -0.201 0.000 0.623 409 A CB -1.291 17.464 19.000 -0.409 0.000 0.818 409 A HN 0.428 nan 8.150 nan 0.000 0.443 410 T N 0.024 114.534 114.554 -0.073 0.000 2.684 410 T HA -0.161 4.452 4.350 0.439 0.000 0.267 410 T C 1.776 176.412 174.700 -0.106 0.000 1.036 410 T CA 1.761 63.829 62.100 -0.053 0.000 1.148 410 T CB -0.300 68.561 68.868 -0.012 0.000 0.863 410 T HN 0.658 nan 8.240 nan 0.000 0.436 411 E N 0.904 121.038 120.200 -0.111 0.000 2.110 411 E HA -0.041 4.573 4.350 0.439 0.000 0.193 411 E C 2.314 178.809 176.600 -0.176 0.000 0.988 411 E CA 0.958 57.292 56.400 -0.110 0.000 0.804 411 E CB -0.154 29.498 29.700 -0.080 0.000 0.745 411 E HN 0.466 nan 8.360 nan 0.000 0.458 412 A N 0.048 122.682 122.820 -0.310 0.000 2.167 412 A HA 0.197 4.780 4.320 0.439 0.000 0.214 412 A C 1.642 178.735 177.584 -0.819 0.000 1.151 412 A CA 0.897 52.621 52.037 -0.521 0.000 0.735 412 A CB -0.171 18.424 19.000 -0.676 0.000 0.802 412 A HN 0.336 nan 8.150 nan 0.000 0.467 413 G N -2.093 106.357 108.800 -0.582 0.000 2.140 413 G HA2 -0.190 4.033 3.960 0.439 0.000 0.211 413 G HA3 -0.190 4.033 3.960 0.439 0.000 0.211 413 G C -0.033 174.670 174.900 -0.328 0.000 1.013 413 G CA 0.141 44.994 45.100 -0.411 0.000 0.705 413 G HN 0.417 nan 8.290 nan 0.000 0.508 414 F N 0.631 120.596 119.950 0.025 0.000 2.850 414 F HA 0.374 5.167 4.527 0.442 0.000 0.306 414 F C 1.933 177.790 175.800 0.095 0.000 1.162 414 F CA -0.129 57.926 58.000 0.092 0.000 1.327 414 F CB 0.088 39.171 39.000 0.138 0.000 0.953 414 F HN 0.147 nan 8.300 nan 0.000 0.507 415 T N 0.199 114.852 114.554 0.166 0.000 2.759 415 T HA -0.223 4.391 4.350 0.439 0.000 0.269 415 T C 2.296 177.077 174.700 0.136 0.000 1.042 415 T CA 1.784 63.957 62.100 0.122 0.000 1.140 415 T CB -0.019 68.887 68.868 0.063 0.000 0.864 415 T HN 0.344 nan 8.240 nan 0.000 0.455 416 A N 0.837 123.748 122.820 0.152 0.000 2.125 416 A HA -0.046 4.538 4.320 0.439 0.000 0.219 416 A C 1.916 179.576 177.584 0.127 0.000 1.156 416 A CA 1.680 53.792 52.037 0.125 0.000 0.671 416 A CB -0.300 18.778 19.000 0.129 0.000 0.794 416 A HN 0.627 nan 8.150 nan 0.000 0.459 417 D N -0.657 119.860 120.400 0.194 0.000 2.369 417 D HA 0.177 5.080 4.640 0.439 0.000 0.211 417 D C 0.142 176.509 176.300 0.112 0.000 1.077 417 D CA 0.015 54.098 54.000 0.138 0.000 0.842 417 D CB 0.207 41.148 40.800 0.235 0.000 0.947 417 D HN 0.426 nan 8.370 nan 0.000 0.509 418 I N 3.035 123.697 120.570 0.154 0.000 2.436 418 I HA 0.098 4.532 4.170 0.439 0.000 0.289 418 I C -2.048 173.972 176.117 -0.162 0.000 1.083 418 I CA -1.535 59.825 61.300 0.101 0.000 1.372 418 I CB 0.331 38.421 38.000 0.151 0.000 1.408 418 I HN -0.401 nan 8.210 nan 0.000 0.516 419 P HA 0.005 nan 4.420 nan 0.000 0.267 419 P C 0.637 177.746 177.300 -0.319 0.000 1.200 419 P CA -0.068 62.790 63.100 -0.403 0.000 0.772 419 P CB 0.654 31.960 31.700 -0.656 0.000 0.855 420 S N -0.326 115.290 115.700 -0.141 0.000 2.489 420 S HA 0.038 4.772 4.470 0.439 0.000 0.228 420 S C 0.879 175.446 174.600 -0.055 0.000 0.995 420 S CA 0.351 58.502 58.200 -0.082 0.000 0.934 420 S CB -0.177 63.003 63.200 -0.034 0.000 0.771 420 S HN 0.471 nan 8.310 nan 0.000 0.522 421 S N 0.577 116.256 115.700 -0.034 0.000 2.632 421 S HA 0.501 5.234 4.470 0.439 0.000 0.289 421 S C 0.734 175.427 174.600 0.155 0.000 1.115 421 S CA -0.042 58.190 58.200 0.054 0.000 0.889 421 S CB 1.571 64.818 63.200 0.078 0.000 1.116 421 S HN 0.364 nan 8.310 nan 0.000 0.486 422 T N -0.395 114.281 114.554 0.205 0.000 3.148 422 T HA 0.241 4.854 4.350 0.439 0.000 0.253 422 T C 0.635 175.544 174.700 0.348 0.000 1.134 422 T CA 0.230 62.515 62.100 0.307 0.000 1.051 422 T CB -0.147 68.838 68.868 0.195 0.000 0.959 422 T HN 0.412 nan 8.240 nan 0.000 0.525 423 S N 0.193 116.067 115.700 0.289 0.000 2.500 423 S HA 0.511 5.244 4.470 0.439 0.000 0.301 423 S C 0.382 174.996 174.600 0.024 0.000 1.092 423 S CA -1.024 57.269 58.200 0.154 0.000 1.030 423 S CB 1.793 65.028 63.200 0.059 0.000 1.031 423 S HN 0.339 nan 8.310 nan 0.000 0.483 424 R N 2.745 123.025 120.500 -0.367 0.000 2.317 424 R HA 0.331 4.934 4.340 0.439 0.000 0.208 424 R C 1.078 177.236 176.300 -0.236 0.000 0.914 424 R CA 0.871 56.606 56.100 -0.609 0.000 1.060 424 R CB -0.574 29.040 30.300 -1.144 0.000 1.015 424 R HN 1.036 nan 8.270 nan 0.000 0.498 425 G N 0.132 108.857 108.800 -0.125 0.000 2.632 425 G HA2 -0.266 3.957 3.960 0.439 0.000 0.224 425 G HA3 -0.266 3.957 3.960 0.439 0.000 0.224 425 G C -0.661 174.209 174.900 -0.050 0.000 1.341 425 G CA -0.445 44.611 45.100 -0.073 0.000 0.880 425 G HN 0.061 nan 8.290 nan 0.000 0.566 426 V N 1.966 121.852 119.914 -0.048 0.000 2.540 426 V HA 0.291 4.674 4.120 0.439 0.000 0.297 426 V C 0.580 176.683 176.094 0.014 0.000 1.024 426 V CA 0.417 62.696 62.300 -0.036 0.000 1.105 426 V CB 1.146 32.949 31.823 -0.034 0.000 0.938 426 V HN 0.587 nan 8.190 nan 0.000 0.482 427 E N 2.947 123.180 120.200 0.055 0.000 2.204 427 E HA 0.493 5.106 4.350 0.439 0.000 0.276 427 E C -0.413 176.094 176.600 -0.156 0.000 0.974 427 E CA -0.351 56.052 56.400 0.004 0.000 0.815 427 E CB 1.948 31.665 29.700 0.027 0.000 1.119 427 E HN 0.656 nan 8.360 nan 0.000 0.393 428 T N 2.704 117.114 114.554 -0.241 0.000 2.812 428 T HA 0.470 5.083 4.350 0.439 0.000 0.282 428 T C -0.317 174.134 174.700 -0.414 0.000 0.990 428 T CA -0.520 61.461 62.100 -0.198 0.000 0.960 428 T CB 0.287 69.128 68.868 -0.046 0.000 0.948 428 T HN 0.154 nan 8.240 nan 0.000 0.438 429 F N 1.666 121.478 119.950 -0.231 0.000 2.380 429 F HA 0.367 5.151 4.527 0.428 0.000 0.321 429 F C 1.554 177.348 175.800 -0.009 0.000 1.103 429 F CA -1.601 56.279 58.000 -0.201 0.000 1.067 429 F CB 0.444 39.276 39.000 -0.280 0.000 1.265 429 F HN 0.754 nan 8.300 nan 0.000 0.517 430 F N 0.029 120.084 119.950 0.175 0.000 2.307 430 F HA -0.139 4.651 4.527 0.438 0.000 0.301 430 F C 1.488 177.382 175.800 0.157 0.000 1.076 430 F CA 0.895 58.975 58.000 0.133 0.000 1.383 430 F CB -0.640 38.436 39.000 0.126 0.000 1.055 430 F HN 0.412 nan 8.300 nan 0.000 0.526 431 D N -0.680 119.310 120.400 -0.684 0.000 2.342 431 D HA 0.224 5.127 4.640 0.439 0.000 0.221 431 D C 1.820 178.009 176.300 -0.185 0.000 1.101 431 D CA 0.437 54.099 54.000 -0.564 0.000 0.837 431 D CB 0.037 40.391 40.800 -0.744 0.000 0.938 431 D HN 0.474 nan 8.370 nan 0.000 0.508 432 G N 0.398 109.163 108.800 -0.059 0.000 2.241 432 G HA2 -0.252 3.971 3.960 0.439 0.000 0.244 432 G HA3 -0.252 3.971 3.960 0.439 0.000 0.244 432 G C 0.207 175.136 174.900 0.049 0.000 0.998 432 G CA 0.081 45.180 45.100 -0.001 0.000 0.621 432 G HN 0.342 nan 8.290 nan 0.000 0.519 433 I N 2.747 123.370 120.570 0.088 0.000 2.648 433 I HA 0.325 4.758 4.170 0.439 0.000 0.284 433 I C 1.213 177.505 176.117 0.291 0.000 1.153 433 I CA 1.127 62.522 61.300 0.158 0.000 1.426 433 I CB 0.450 38.542 38.000 0.154 0.000 1.381 433 I HN 0.427 nan 8.210 nan 0.000 0.571 434 T N 3.657 118.373 114.554 0.270 0.000 2.887 434 T HA 0.544 5.157 4.350 0.439 0.000 0.288 434 T C -0.747 174.190 174.700 0.395 0.000 1.021 434 T CA -0.705 61.552 62.100 0.261 0.000 1.000 434 T CB 1.979 70.918 68.868 0.119 0.000 1.034 434 T HN 0.274 nan 8.240 nan 0.000 0.467 435 F N 2.758 122.776 119.950 0.112 0.000 2.375 435 F HA 0.500 5.299 4.527 0.452 0.000 0.361 435 F C -0.734 175.061 175.800 -0.009 0.000 1.117 435 F CA -1.220 56.769 58.000 -0.018 0.000 1.037 435 F CB 1.114 39.936 39.000 -0.295 0.000 1.192 435 F HN 0.651 nan 8.300 nan 0.000 0.452 436 D N 8.642 128.731 120.400 -0.518 0.000 2.373 436 D HA 0.343 5.246 4.640 0.439 0.000 0.227 436 D C -2.055 173.759 176.300 -0.811 0.000 1.091 436 D CA -2.588 51.126 54.000 -0.477 0.000 0.840 436 D CB 2.128 42.797 40.800 -0.219 0.000 1.060 436 D HN 0.264 nan 8.370 nan 0.000 0.502 437 P HA -0.113 nan 4.420 nan 0.000 0.218 437 P C 0.806 177.950 177.300 -0.259 0.000 1.146 437 P CA 1.110 63.897 63.100 -0.521 0.000 0.813 437 P CB 0.279 31.887 31.700 -0.153 0.000 0.778 438 A N -1.522 121.174 122.820 -0.207 0.000 2.119 438 A HA -0.060 4.524 4.320 0.439 0.000 0.216 438 A C 1.185 178.709 177.584 -0.100 0.000 1.152 438 A CA 0.888 52.859 52.037 -0.110 0.000 0.708 438 A CB -0.908 18.043 19.000 -0.081 0.000 0.805 438 A HN 0.257 nan 8.150 nan 0.000 0.460 439 N N -1.070 117.541 118.700 -0.149 0.000 2.716 439 N HA 0.238 5.241 4.740 0.439 0.000 0.245 439 N C -2.606 172.861 175.510 -0.073 0.000 1.495 439 N CA -1.108 51.891 53.050 -0.084 0.000 0.759 439 N CB 0.998 39.450 38.487 -0.058 0.000 1.261 439 N HN -0.120 nan 8.380 nan 0.000 0.515 440 P HA -0.060 nan 4.420 nan 0.000 0.220 440 P C 1.026 178.428 177.300 0.170 0.000 1.148 440 P CA 0.945 64.122 63.100 0.128 0.000 0.803 440 P CB 0.372 32.194 31.700 0.203 0.000 0.782 441 S N -0.215 115.528 115.700 0.071 0.000 2.370 441 S HA -0.176 4.558 4.470 0.439 0.000 0.226 441 S C 2.055 176.672 174.600 0.028 0.000 1.033 441 S CA 1.464 59.686 58.200 0.037 0.000 1.011 441 S CB -1.049 62.156 63.200 0.008 0.000 0.852 441 S HN 0.172 nan 8.310 nan 0.000 0.457 442 A N 0.600 123.441 122.820 0.035 0.000 1.902 442 A HA -0.111 4.473 4.320 0.439 0.000 0.217 442 A C 1.940 179.557 177.584 0.056 0.000 1.181 442 A CA 1.606 53.657 52.037 0.023 0.000 0.623 442 A CB -0.953 18.055 19.000 0.014 0.000 0.818 442 A HN 0.598 nan 8.150 nan 0.000 0.443 443 Y N 0.698 121.005 120.300 0.011 0.000 2.097 443 Y HA -0.215 4.599 4.550 0.440 0.000 0.282 443 Y C 1.933 177.833 175.900 0.000 0.000 1.152 443 Y CA 1.977 60.121 58.100 0.073 0.000 1.136 443 Y CB -0.517 38.114 38.460 0.285 0.000 0.975 443 Y HN 0.206 nan 8.280 nan 0.000 0.498 444 L N 0.131 121.272 121.223 -0.137 0.000 2.042 444 L HA -0.299 4.304 4.340 0.439 0.000 0.210 444 L C 2.510 179.197 176.870 -0.305 0.000 1.076 444 L CA 1.947 56.590 54.840 -0.328 0.000 0.749 444 L CB -0.688 41.278 42.059 -0.155 0.000 0.893 444 L HN 0.349 nan 8.230 nan 0.000 0.432 445 Q N -0.634 119.057 119.800 -0.181 0.000 2.297 445 Q HA -0.133 4.471 4.340 0.439 0.000 0.204 445 Q C 2.305 178.204 176.000 -0.168 0.000 0.962 445 Q CA 1.488 57.199 55.803 -0.154 0.000 0.879 445 Q CB -0.062 28.620 28.738 -0.094 0.000 0.947 445 Q HN 0.602 nan 8.270 nan 0.000 0.462 446 S N -0.123 115.464 115.700 -0.189 0.000 2.489 446 S HA 0.031 4.764 4.470 0.439 0.000 0.228 446 S C 0.798 175.256 174.600 -0.236 0.000 0.995 446 S CA -0.101 57.996 58.200 -0.170 0.000 0.934 446 S CB -0.151 62.981 63.200 -0.115 0.000 0.771 446 S HN 0.161 nan 8.310 nan 0.000 0.522 447 L N 1.442 122.456 121.223 -0.349 0.000 2.380 447 L HA 0.439 5.043 4.340 0.439 0.000 0.273 447 L C 1.598 178.297 176.870 -0.286 0.000 1.138 447 L CA -0.203 54.407 54.840 -0.384 0.000 0.832 447 L CB 0.701 42.428 42.059 -0.553 0.000 1.124 447 L HN 0.230 nan 8.230 nan 0.000 0.454 448 A N 4.934 127.608 122.820 -0.244 0.000 1.872 448 A HA 0.147 4.731 4.320 0.439 0.000 0.214 448 A C 0.950 178.433 177.584 -0.168 0.000 1.187 448 A CA 0.884 52.814 52.037 -0.179 0.000 0.614 448 A CB -0.123 18.789 19.000 -0.148 0.000 0.826 448 A HN 0.599 nan 8.150 nan 0.000 0.442 449 I N 0.771 121.235 120.570 -0.177 0.000 2.339 449 I HA 0.371 4.804 4.170 0.439 0.000 0.290 449 I C -0.321 175.640 176.117 -0.261 0.000 0.994 449 I CA -0.446 60.786 61.300 -0.114 0.000 1.191 449 I CB 1.310 39.326 38.000 0.026 0.000 1.343 449 I HN 0.468 nan 8.210 nan 0.000 0.458 450 K N 4.838 125.090 120.400 -0.247 0.000 2.617 450 K HA 0.509 5.093 4.320 0.439 0.000 0.293 450 K C -1.086 175.394 176.600 -0.198 0.000 1.034 450 K CA -1.090 54.935 56.287 -0.436 0.000 0.884 450 K CB 1.260 33.449 32.500 -0.519 0.000 1.541 450 K HN 0.018 nan 8.250 nan 0.000 0.409 451 K N 0.564 120.843 120.400 -0.203 0.000 2.514 451 K HA 0.215 4.799 4.320 0.439 0.000 0.207 451 K C 0.209 176.742 176.600 -0.112 0.000 1.035 451 K CA 0.038 56.271 56.287 -0.090 0.000 1.113 451 K CB 0.641 33.134 32.500 -0.011 0.000 0.846 451 K HN 0.549 nan 8.250 nan 0.000 0.491 452 V N 0.000 119.820 119.914 -0.156 0.000 2.409 452 V HA 0.000 4.383 4.120 0.439 0.000 0.244 452 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 452 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556