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 3k67_1_B DATA FIRST_RESID 4 DATA SEQUENCE GEVKMMSLLE EMKGIYSKKG GKVKPFEKFE GELKEGYRFE YEKKLCEIDV DATA SEQUENCE AMFGLISGDL NPVHFDEDFA SKTRFGGRVV HGMLTTSLVS AAVARLPGTV DATA SEQUENCE VLLEQSFRYT SPVRIGDVVR VEGVVSGVEK NRYTIDVKCY TGDKVVAEGV DATA SEQUENCE VKVLIW 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.051 3.960 0.152 0.000 0.244 4 G C 0.000 174.889 174.900 -0.018 0.000 0.946 4 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 5 E N -0.418 119.772 120.200 -0.017 0.000 2.055 5 E HA -0.244 4.197 4.350 0.152 0.000 0.209 5 E C 1.924 178.513 176.600 -0.018 0.000 1.036 5 E CA 2.245 58.635 56.400 -0.017 0.000 0.849 5 E CB -0.180 29.511 29.700 -0.015 0.000 0.767 5 E HN 0.973 nan 8.360 nan 0.000 0.461 6 V N 0.371 120.276 119.914 -0.015 0.000 3.647 6 V HA 0.133 4.344 4.120 0.152 0.000 0.279 6 V C 2.131 178.216 176.094 -0.014 0.000 1.314 6 V CA 1.299 63.590 62.300 -0.014 0.000 1.125 6 V CB -0.406 31.410 31.823 -0.011 0.000 0.907 6 V HN 0.081 nan 8.190 nan 0.000 0.434 7 K N -0.370 120.021 120.400 -0.015 0.000 2.116 7 K HA -0.059 4.353 4.320 0.152 0.000 0.203 7 K C 1.935 178.524 176.600 -0.019 0.000 1.052 7 K CA 1.584 57.862 56.287 -0.015 0.000 0.952 7 K CB -0.157 32.335 32.500 -0.014 0.000 0.729 7 K HN 0.513 nan 8.250 nan 0.000 0.446 8 M N 0.082 119.668 119.600 -0.023 0.000 2.073 8 M HA -0.145 4.426 4.480 0.152 0.000 0.258 8 M C 1.617 177.898 176.300 -0.032 0.000 1.070 8 M CA 1.777 57.059 55.300 -0.030 0.000 1.103 8 M CB -0.227 32.352 32.600 -0.035 0.000 1.321 8 M HN 0.143 nan 8.290 nan 0.000 0.405 9 M N -0.715 118.867 119.600 -0.029 0.000 2.229 9 M HA -0.066 4.505 4.480 0.152 0.000 0.264 9 M C 2.188 178.476 176.300 -0.020 0.000 1.063 9 M CA 1.233 56.516 55.300 -0.029 0.000 1.114 9 M CB -1.430 31.154 32.600 -0.027 0.000 1.387 9 M HN 0.321 nan 8.290 nan 0.000 0.420 10 S N 1.167 116.857 115.700 -0.016 0.000 2.368 10 S HA -0.105 4.456 4.470 0.152 0.000 0.224 10 S C 1.866 176.460 174.600 -0.010 0.000 1.029 10 S CA 0.933 59.127 58.200 -0.010 0.000 0.988 10 S CB -0.396 62.799 63.200 -0.008 0.000 0.838 10 S HN 0.363 nan 8.310 nan 0.000 0.462 11 L N 1.725 122.940 121.223 -0.015 0.000 2.017 11 L HA -0.019 4.412 4.340 0.152 0.000 0.208 11 L C 2.084 178.943 176.870 -0.018 0.000 1.073 11 L CA 1.444 56.275 54.840 -0.015 0.000 0.745 11 L CB -0.748 41.298 42.059 -0.021 0.000 0.894 11 L HN 0.284 nan 8.230 nan 0.000 0.432 12 L N -0.287 120.919 121.223 -0.028 0.000 2.012 12 L HA -0.205 4.226 4.340 0.152 0.000 0.210 12 L C 2.473 179.332 176.870 -0.018 0.000 1.073 12 L CA 2.189 57.008 54.840 -0.036 0.000 0.748 12 L CB -0.836 41.193 42.059 -0.050 0.000 0.891 12 L HN 0.479 nan 8.230 nan 0.000 0.431 13 E N -0.071 120.123 120.200 -0.008 0.000 2.106 13 E HA -0.222 4.219 4.350 0.152 0.000 0.192 13 E C 2.017 178.626 176.600 0.016 0.000 0.984 13 E CA 1.679 58.083 56.400 0.006 0.000 0.806 13 E CB -0.144 29.559 29.700 0.005 0.000 0.750 13 E HN 0.660 nan 8.360 nan 0.000 0.458 14 E N -0.670 119.537 120.200 0.012 0.000 2.072 14 E HA -0.149 4.292 4.350 0.152 0.000 0.191 14 E C 1.918 178.536 176.600 0.030 0.000 0.985 14 E CA 1.300 57.711 56.400 0.019 0.000 0.801 14 E CB -0.097 29.610 29.700 0.011 0.000 0.750 14 E HN 0.289 nan 8.360 nan 0.000 0.452 15 M N 0.759 120.372 119.600 0.023 0.000 2.296 15 M HA -0.108 4.463 4.480 0.152 0.000 0.265 15 M C 2.107 178.455 176.300 0.079 0.000 1.064 15 M CA 1.245 56.567 55.300 0.038 0.000 1.109 15 M CB -0.634 31.968 32.600 0.004 0.000 1.396 15 M HN -0.003 nan 8.290 nan 0.000 0.430 16 K N 0.167 120.605 120.400 0.063 0.000 2.097 16 K HA -0.118 4.293 4.320 0.152 0.000 0.206 16 K C 1.975 178.667 176.600 0.154 0.000 1.049 16 K CA 1.575 57.933 56.287 0.118 0.000 0.933 16 K CB -0.270 32.273 32.500 0.072 0.000 0.717 16 K HN 0.367 nan 8.250 nan 0.000 0.442 17 G N 1.334 110.190 108.800 0.094 0.000 2.402 17 G HA2 -0.208 3.843 3.960 0.152 0.000 0.216 17 G HA3 -0.208 3.843 3.960 0.152 0.000 0.216 17 G C 1.503 176.449 174.900 0.077 0.000 1.162 17 G CA 0.825 45.970 45.100 0.075 0.000 0.777 17 G HN 0.254 nan 8.290 nan 0.000 0.539 18 I N -0.733 119.890 120.570 0.087 0.000 2.252 18 I HA -0.144 4.117 4.170 0.152 0.000 0.245 18 I C 2.446 178.628 176.117 0.109 0.000 1.102 18 I CA 1.124 62.472 61.300 0.081 0.000 1.385 18 I CB -0.301 37.747 38.000 0.080 0.000 1.064 18 I HN 0.225 nan 8.210 nan 0.000 0.414 19 Y N 1.101 121.412 120.300 0.019 0.000 2.128 19 Y HA -0.342 4.299 4.550 0.151 0.000 0.284 19 Y C 2.906 178.820 175.900 0.024 0.000 1.154 19 Y CA 1.961 60.075 58.100 0.024 0.000 1.149 19 Y CB -0.512 37.963 38.460 0.025 0.000 0.976 19 Y HN 0.084 nan 8.280 nan 0.000 0.505 20 S N -0.264 115.424 115.700 -0.020 0.000 2.368 20 S HA -0.206 4.355 4.470 0.152 0.000 0.225 20 S C 2.009 176.550 174.600 -0.099 0.000 1.030 20 S CA 1.687 59.826 58.200 -0.101 0.000 0.999 20 S CB -0.330 62.884 63.200 0.023 0.000 0.844 20 S HN 0.566 nan 8.310 nan 0.000 0.459 21 K N 0.247 120.622 120.400 -0.041 0.000 2.209 21 K HA 0.026 4.437 4.320 0.152 0.000 0.204 21 K C 1.387 177.957 176.600 -0.051 0.000 1.048 21 K CA 0.873 57.141 56.287 -0.031 0.000 0.940 21 K CB 0.047 32.545 32.500 -0.003 0.000 0.729 21 K HN 0.122 nan 8.250 nan 0.000 0.451 22 K N -0.384 119.970 120.400 -0.077 0.000 2.437 22 K HA 0.095 4.506 4.320 0.152 0.000 0.198 22 K C 0.742 177.262 176.600 -0.133 0.000 1.024 22 K CA 0.559 56.800 56.287 -0.077 0.000 1.148 22 K CB 0.916 33.393 32.500 -0.038 0.000 0.860 22 K HN 0.379 nan 8.250 nan 0.000 0.515 23 G N 0.487 109.179 108.800 -0.179 0.000 2.176 23 G HA2 -0.212 3.840 3.960 0.152 0.000 0.232 23 G HA3 -0.212 3.840 3.960 0.152 0.000 0.232 23 G C 0.502 175.227 174.900 -0.292 0.000 0.986 23 G CA -0.167 44.826 45.100 -0.179 0.000 0.643 23 G HN 0.500 nan 8.290 nan 0.000 0.522 24 G N 0.024 108.458 108.800 -0.610 0.000 2.527 24 G HA2 0.492 4.543 3.960 0.152 0.000 0.248 24 G HA3 0.492 4.543 3.960 0.152 0.000 0.248 24 G C -0.032 174.611 174.900 -0.428 0.000 1.231 24 G CA -0.290 44.220 45.100 -0.983 0.000 0.838 24 G HN 0.201 nan 8.290 nan 0.000 0.570 25 K N 0.657 121.017 120.400 -0.066 0.000 2.211 25 K HA 0.483 4.894 4.320 0.152 0.000 0.275 25 K C -0.514 176.235 176.600 0.248 0.000 1.024 25 K CA -0.467 55.865 56.287 0.077 0.000 0.887 25 K CB 1.792 34.325 32.500 0.055 0.000 1.084 25 K HN 0.182 nan 8.250 nan 0.000 0.463 26 V N 3.113 123.140 119.914 0.188 0.000 2.789 26 V HA 0.547 4.758 4.120 0.152 0.000 0.311 26 V C -0.330 175.840 176.094 0.127 0.000 1.073 26 V CA -0.958 61.461 62.300 0.198 0.000 0.921 26 V CB 2.214 34.161 31.823 0.206 0.000 1.009 26 V HN 0.819 nan 8.190 nan 0.000 0.426 27 K N 2.579 123.056 120.400 0.129 0.000 2.533 27 K HA 0.728 5.139 4.320 0.152 0.000 0.272 27 K C -3.274 173.396 176.600 0.116 0.000 0.985 27 K CA -1.973 54.376 56.287 0.104 0.000 0.876 27 K CB 1.791 34.345 32.500 0.090 0.000 1.452 27 K HN 0.348 nan 8.250 nan 0.000 0.439 28 P HA 0.013 nan 4.420 nan 0.000 0.263 28 P C -1.000 176.374 177.300 0.123 0.000 1.195 28 P CA -0.065 63.098 63.100 0.105 0.000 0.762 28 P CB 0.007 31.749 31.700 0.070 0.000 0.799 29 F N 4.486 124.438 119.950 0.003 0.000 2.546 29 F HA 0.032 4.649 4.527 0.150 0.000 0.388 29 F C 0.433 176.203 175.800 -0.050 0.000 1.051 29 F CA 0.746 58.726 58.000 -0.032 0.000 1.130 29 F CB 0.185 39.155 39.000 -0.049 0.000 1.044 29 F HN 0.248 nan 8.300 nan 0.000 0.553 30 E N 5.731 125.610 120.200 -0.535 0.000 2.272 30 E HA 0.243 4.684 4.350 0.152 0.000 0.269 30 E C -0.736 175.476 176.600 -0.646 0.000 0.877 30 E CA -1.073 55.086 56.400 -0.403 0.000 0.755 30 E CB 1.725 31.325 29.700 -0.167 0.000 1.192 30 E HN 0.415 nan 8.360 nan 0.000 0.422 31 K N 2.035 122.154 120.400 -0.469 0.000 2.295 31 K HA 0.323 4.734 4.320 0.152 0.000 0.270 31 K C 0.500 176.948 176.600 -0.253 0.000 1.011 31 K CA -0.128 55.886 56.287 -0.455 0.000 0.953 31 K CB 0.426 32.795 32.500 -0.219 0.000 0.956 31 K HN 0.391 nan 8.250 nan 0.000 0.477 32 F N 1.098 120.963 119.950 -0.141 0.000 2.435 32 F HA 0.072 4.689 4.527 0.150 0.000 0.316 32 F C 1.243 177.028 175.800 -0.025 0.000 1.220 32 F CA -0.174 57.798 58.000 -0.047 0.000 1.241 32 F CB 0.600 39.600 39.000 -0.000 0.000 1.234 32 F HN 0.379 nan 8.300 nan 0.000 0.569 33 E N -0.625 119.734 120.200 0.263 0.000 2.359 33 E HA 0.656 5.097 4.350 0.152 0.000 0.266 33 E C -0.632 176.087 176.600 0.199 0.000 0.920 33 E CA -0.896 55.595 56.400 0.151 0.000 0.788 33 E CB 2.265 32.027 29.700 0.103 0.000 1.279 33 E HN 0.824 nan 8.360 nan 0.000 0.438 34 G N 1.179 110.052 108.800 0.121 0.000 2.539 34 G HA2 -0.141 3.910 3.960 0.152 0.000 0.686 34 G HA3 -0.141 3.910 3.960 0.152 0.000 0.686 34 G C -0.961 173.965 174.900 0.043 0.000 1.258 34 G CA -0.791 44.395 45.100 0.143 0.000 0.846 34 G HN 0.580 nan 8.290 nan 0.000 0.647 35 E N -0.414 119.815 120.200 0.048 0.000 2.392 35 E HA 0.394 4.835 4.350 0.152 0.000 0.264 35 E C 0.454 177.023 176.600 -0.052 0.000 1.024 35 E CA -0.451 55.949 56.400 -0.000 0.000 0.903 35 E CB 0.347 30.072 29.700 0.042 0.000 0.963 35 E HN 0.463 nan 8.360 nan 0.000 0.432 36 L N 5.661 126.787 121.223 -0.162 0.000 2.268 36 L HA 0.320 4.751 4.340 0.152 0.000 0.289 36 L C 0.037 176.953 176.870 0.076 0.000 1.064 36 L CA -0.448 54.244 54.840 -0.247 0.000 0.824 36 L CB 0.218 41.946 42.059 -0.552 0.000 1.202 36 L HN 0.354 nan 8.230 nan 0.000 0.433 37 K N 2.417 122.899 120.400 0.136 0.000 2.350 37 K HA 0.322 4.733 4.320 0.152 0.000 0.241 37 K C -0.548 176.163 176.600 0.186 0.000 0.994 37 K CA -0.979 55.404 56.287 0.161 0.000 0.839 37 K CB 1.951 34.528 32.500 0.129 0.000 1.244 37 K HN 0.408 nan 8.250 nan 0.000 0.443 38 E N 0.037 120.323 120.200 0.142 0.000 2.529 38 E HA 0.032 4.473 4.350 0.152 0.000 0.259 38 E C 0.538 177.214 176.600 0.127 0.000 0.966 38 E CA 1.415 57.892 56.400 0.127 0.000 0.937 38 E CB -0.084 29.664 29.700 0.080 0.000 0.923 38 E HN 0.750 nan 8.360 nan 0.000 0.468 39 G N 3.443 112.324 108.800 0.135 0.000 2.195 39 G HA2 -0.336 3.715 3.960 0.152 0.000 0.224 39 G HA3 -0.336 3.715 3.960 0.152 0.000 0.224 39 G C -0.175 174.804 174.900 0.132 0.000 0.990 39 G CA 0.102 45.265 45.100 0.105 0.000 0.639 39 G HN 0.671 nan 8.290 nan 0.000 0.514 40 Y N 2.610 122.954 120.300 0.074 0.000 2.620 40 Y HA 0.528 5.168 4.550 0.150 0.000 0.330 40 Y C 0.856 176.831 175.900 0.125 0.000 1.186 40 Y CA 0.293 58.444 58.100 0.084 0.000 1.467 40 Y CB 0.389 38.902 38.460 0.089 0.000 1.262 40 Y HN 0.296 nan 8.280 nan 0.000 0.550 41 R N 6.772 127.121 120.500 -0.252 0.000 2.686 41 R HA 0.572 5.003 4.340 0.152 0.000 0.286 41 R C -1.615 174.553 176.300 -0.220 0.000 0.969 41 R CA -0.781 55.227 56.100 -0.153 0.000 0.898 41 R CB 1.726 31.924 30.300 -0.169 0.000 1.183 41 R HN 0.680 nan 8.270 nan 0.000 0.456 42 F N -1.406 118.401 119.950 -0.238 0.000 2.645 42 F HA 0.632 5.251 4.527 0.152 0.000 0.310 42 F C -0.961 174.747 175.800 -0.153 0.000 1.102 42 F CA -1.049 56.743 58.000 -0.346 0.000 0.952 42 F CB 1.932 40.675 39.000 -0.429 0.000 1.326 42 F HN 0.256 nan 8.300 nan 0.000 0.456 43 E N 1.383 121.558 120.200 -0.041 0.000 2.340 43 E HA 0.422 4.863 4.350 0.152 0.000 0.273 43 E C -2.467 174.323 176.600 0.317 0.000 0.891 43 E CA -0.672 55.757 56.400 0.048 0.000 0.757 43 E CB 3.097 32.777 29.700 -0.033 0.000 1.231 43 E HN 0.823 nan 8.360 nan 0.000 0.439 44 Y N 2.132 122.536 120.300 0.172 0.000 2.482 44 Y HA 0.306 4.946 4.550 0.149 0.000 0.334 44 Y C -1.680 174.295 175.900 0.125 0.000 1.091 44 Y CA -0.557 57.672 58.100 0.214 0.000 1.027 44 Y CB 1.234 39.878 38.460 0.307 0.000 1.306 44 Y HN 0.590 nan 8.280 nan 0.000 0.446 45 E N 4.766 124.638 120.200 -0.546 0.000 2.367 45 E HA 0.652 5.093 4.350 0.152 0.000 0.273 45 E C -1.980 174.298 176.600 -0.536 0.000 0.903 45 E CA -1.329 54.830 56.400 -0.401 0.000 0.764 45 E CB 3.268 32.869 29.700 -0.165 0.000 1.252 45 E HN 0.549 nan 8.360 nan 0.000 0.446 46 K N 1.386 121.616 120.400 -0.283 0.000 2.557 46 K HA 0.238 4.649 4.320 0.152 0.000 0.261 46 K C -1.589 174.969 176.600 -0.070 0.000 0.932 46 K CA -0.841 55.343 56.287 -0.171 0.000 0.829 46 K CB 2.287 34.720 32.500 -0.111 0.000 1.358 46 K HN 0.497 nan 8.250 nan 0.000 0.430 47 K N 4.732 125.107 120.400 -0.041 0.000 2.297 47 K HA 0.244 4.655 4.320 0.152 0.000 0.286 47 K C -0.771 175.826 176.600 -0.004 0.000 1.053 47 K CA -0.373 55.899 56.287 -0.025 0.000 0.940 47 K CB 0.481 32.966 32.500 -0.025 0.000 1.019 47 K HN 0.504 nan 8.250 nan 0.000 0.475 48 L N 5.349 126.565 121.223 -0.011 0.000 2.265 48 L HA 0.273 4.704 4.340 0.152 0.000 0.288 48 L C -0.317 176.546 176.870 -0.011 0.000 1.058 48 L CA -0.879 53.958 54.840 -0.005 0.000 0.809 48 L CB 0.988 43.029 42.059 -0.031 0.000 1.179 48 L HN 0.751 nan 8.230 nan 0.000 0.429 49 C N 1.402 120.704 119.300 0.003 0.000 2.531 49 C HA 0.148 4.699 4.460 0.152 0.000 0.369 49 C C 1.903 176.895 174.990 0.003 0.000 1.258 49 C CA -0.616 58.395 59.018 -0.012 0.000 1.876 49 C CB 1.850 29.568 27.740 -0.038 0.000 2.256 49 C HN 0.923 nan 8.230 nan 0.000 0.510 50 E N -0.058 120.142 120.200 -0.000 0.000 2.097 50 E HA -0.243 4.198 4.350 0.152 0.000 0.196 50 E C 1.670 178.309 176.600 0.065 0.000 1.000 50 E CA 1.496 57.911 56.400 0.024 0.000 0.804 50 E CB -0.056 29.659 29.700 0.026 0.000 0.740 50 E HN 0.625 nan 8.360 nan 0.000 0.454 51 I N 1.783 122.382 120.570 0.049 0.000 2.361 51 I HA -0.251 4.010 4.170 0.152 0.000 0.251 51 I C 1.412 177.639 176.117 0.183 0.000 1.133 51 I CA 1.540 62.897 61.300 0.096 0.000 1.413 51 I CB -0.213 37.790 38.000 0.005 0.000 1.073 51 I HN 0.101 nan 8.210 nan 0.000 0.424 52 D N -0.119 120.383 120.400 0.171 0.000 2.117 52 D HA -0.129 4.602 4.640 0.152 0.000 0.198 52 D C 2.379 178.778 176.300 0.164 0.000 0.982 52 D CA 1.579 55.700 54.000 0.201 0.000 0.828 52 D CB -0.255 40.634 40.800 0.149 0.000 0.967 52 D HN 0.298 nan 8.370 nan 0.000 0.464 53 V N 1.845 121.826 119.914 0.113 0.000 2.295 53 V HA -0.230 3.982 4.120 0.152 0.000 0.246 53 V C 2.646 178.931 176.094 0.319 0.000 1.049 53 V CA 1.809 64.178 62.300 0.116 0.000 1.024 53 V CB -0.859 30.929 31.823 -0.058 0.000 0.648 53 V HN 0.158 nan 8.190 nan 0.000 0.447 54 A N -0.180 122.843 122.820 0.340 0.000 1.877 54 A HA -0.218 4.194 4.320 0.152 0.000 0.216 54 A C 2.208 179.969 177.584 0.295 0.000 1.186 54 A CA 2.186 54.484 52.037 0.435 0.000 0.620 54 A CB -0.470 18.705 19.000 0.292 0.000 0.822 54 A HN 0.418 nan 8.150 nan 0.000 0.443 55 M N -1.921 117.813 119.600 0.223 0.000 2.254 55 M HA 0.032 4.603 4.480 0.152 0.000 0.265 55 M C 2.052 178.414 176.300 0.103 0.000 1.066 55 M CA 0.835 56.221 55.300 0.144 0.000 1.123 55 M CB -1.544 31.138 32.600 0.137 0.000 1.388 55 M HN 0.517 nan 8.290 nan 0.000 0.425 56 F N 1.343 121.288 119.950 -0.009 0.000 2.126 56 F HA -0.104 4.514 4.527 0.151 0.000 0.299 56 F C 2.257 177.979 175.800 -0.131 0.000 1.096 56 F CA 1.793 59.707 58.000 -0.144 0.000 1.255 56 F CB -0.556 38.246 39.000 -0.330 0.000 0.997 56 F HN 0.203 nan 8.300 nan 0.000 0.479 57 G N 0.475 109.400 108.800 0.209 0.000 2.440 57 G HA2 -0.234 3.817 3.960 0.152 0.000 0.218 57 G HA3 -0.234 3.817 3.960 0.152 0.000 0.218 57 G C 1.730 176.647 174.900 0.028 0.000 1.154 57 G CA 1.160 46.425 45.100 0.275 0.000 0.767 57 G HN 0.420 nan 8.290 nan 0.000 0.552 58 L N 0.856 122.083 121.223 0.006 0.000 2.056 58 L HA 0.007 4.439 4.340 0.152 0.000 0.207 58 L C 2.897 179.708 176.870 -0.098 0.000 1.078 58 L CA 1.173 55.986 54.840 -0.045 0.000 0.749 58 L CB -0.426 41.621 42.059 -0.019 0.000 0.901 58 L HN 0.420 nan 8.230 nan 0.000 0.433 59 I N -2.652 117.826 120.570 -0.154 0.000 2.353 59 I HA -0.166 4.096 4.170 0.152 0.000 0.248 59 I C 2.592 178.563 176.117 -0.243 0.000 1.119 59 I CA 1.672 62.858 61.300 -0.191 0.000 1.417 59 I CB -0.455 37.421 38.000 -0.207 0.000 1.078 59 I HN 0.246 nan 8.210 nan 0.000 0.421 60 S N 0.699 116.181 115.700 -0.363 0.000 2.458 60 S HA 0.271 4.832 4.470 0.152 0.000 0.223 60 S C 1.876 176.388 174.600 -0.147 0.000 1.019 60 S CA 0.514 58.519 58.200 -0.325 0.000 0.937 60 S CB -0.077 62.792 63.200 -0.553 0.000 0.788 60 S HN 0.841 nan 8.310 nan 0.000 0.511 61 G N 1.421 110.160 108.800 -0.101 0.000 2.159 61 G HA2 -0.239 3.812 3.960 0.152 0.000 0.256 61 G HA3 -0.239 3.812 3.960 0.152 0.000 0.256 61 G C -0.202 174.720 174.900 0.037 0.000 0.977 61 G CA 0.206 45.285 45.100 -0.035 0.000 0.652 61 G HN 0.637 nan 8.290 nan 0.000 0.531 62 D N 0.818 121.282 120.400 0.106 0.000 2.453 62 D HA 0.361 5.092 4.640 0.152 0.000 0.223 62 D C 1.296 177.877 176.300 0.467 0.000 1.183 62 D CA -0.327 53.851 54.000 0.297 0.000 0.933 62 D CB -0.281 40.788 40.800 0.450 0.000 1.038 62 D HN 0.300 nan 8.370 nan 0.000 0.513 63 L N 3.192 124.560 121.223 0.242 0.000 2.978 63 L HA 0.163 4.595 4.340 0.152 0.000 0.239 63 L C 0.934 177.927 176.870 0.205 0.000 1.293 63 L CA -0.620 54.291 54.840 0.117 0.000 1.085 63 L CB -0.475 41.474 42.059 -0.184 0.000 1.432 63 L HN 0.214 nan 8.230 nan 0.000 0.512 64 N N 2.180 121.060 118.700 0.299 0.000 2.294 64 N HA -0.047 4.784 4.740 0.152 0.000 0.263 64 N C -1.610 173.915 175.510 0.023 0.000 1.281 64 N CA -0.903 52.193 53.050 0.076 0.000 0.846 64 N CB 1.365 39.843 38.487 -0.014 0.000 1.061 64 N HN -0.039 nan 8.380 nan 0.000 0.478 65 P HA -0.108 nan 4.420 nan 0.000 0.221 65 P C 1.330 178.558 177.300 -0.120 0.000 1.145 65 P CA 0.577 63.508 63.100 -0.280 0.000 0.795 65 P CB 0.312 31.447 31.700 -0.941 0.000 0.775 66 V N -0.264 119.573 119.914 -0.128 0.000 2.469 66 V HA -0.246 3.966 4.120 0.152 0.000 0.251 66 V C 2.035 177.987 176.094 -0.235 0.000 1.064 66 V CA 1.895 64.176 62.300 -0.032 0.000 1.066 66 V CB -1.306 30.427 31.823 -0.151 0.000 0.667 66 V HN 0.329 nan 8.190 nan 0.000 0.461 67 H N -2.884 116.103 119.070 -0.138 0.000 2.592 67 H HA 0.207 4.849 4.556 0.144 0.000 0.265 67 H C 1.653 176.634 175.328 -0.578 0.000 0.955 67 H CA 0.670 56.442 56.048 -0.460 0.000 1.175 67 H CB 0.311 29.537 29.762 -0.892 0.000 1.433 67 H HN 0.488 nan 8.280 nan 0.000 0.537 68 F N 0.072 120.057 119.950 0.057 0.000 2.699 68 F HA 0.132 4.750 4.527 0.152 0.000 0.295 68 F C 0.660 176.489 175.800 0.049 0.000 1.052 68 F CA -0.282 57.755 58.000 0.060 0.000 1.239 68 F CB 0.878 39.907 39.000 0.049 0.000 1.018 68 F HN -0.122 nan 8.300 nan 0.000 0.627 69 D N 0.791 121.320 120.400 0.215 0.000 2.427 69 D HA 0.095 4.826 4.640 0.152 0.000 0.226 69 D C 1.007 177.420 176.300 0.188 0.000 1.076 69 D CA 0.195 54.301 54.000 0.177 0.000 0.849 69 D CB 1.523 42.396 40.800 0.122 0.000 1.052 69 D HN 0.052 nan 8.370 nan 0.000 0.515 70 E N 2.797 123.079 120.200 0.136 0.000 2.085 70 E HA -0.186 4.255 4.350 0.152 0.000 0.194 70 E C 0.775 177.442 176.600 0.111 0.000 0.994 70 E CA 1.586 58.050 56.400 0.107 0.000 0.801 70 E CB 0.195 29.940 29.700 0.075 0.000 0.743 70 E HN 0.446 nan 8.360 nan 0.000 0.453 71 D N -0.700 119.770 120.400 0.117 0.000 2.117 71 D HA -0.142 4.589 4.640 0.152 0.000 0.197 71 D C 1.679 178.051 176.300 0.120 0.000 0.987 71 D CA 0.941 55.001 54.000 0.099 0.000 0.829 71 D CB -0.455 40.399 40.800 0.090 0.000 0.961 71 D HN 0.275 nan 8.370 nan 0.000 0.460 72 F N 1.442 121.406 119.950 0.023 0.000 2.113 72 F HA -0.078 4.537 4.527 0.146 0.000 0.297 72 F C 2.146 177.956 175.800 0.017 0.000 1.103 72 F CA 1.587 59.597 58.000 0.017 0.000 1.248 72 F CB -0.151 38.861 39.000 0.020 0.000 0.999 72 F HN -0.060 nan 8.300 nan 0.000 0.475 73 A N -0.068 122.872 122.820 0.200 0.000 1.969 73 A HA -0.129 4.282 4.320 0.152 0.000 0.218 73 A C 2.312 179.888 177.584 -0.012 0.000 1.169 73 A CA 1.616 53.711 52.037 0.096 0.000 0.635 73 A CB -1.364 17.754 19.000 0.198 0.000 0.810 73 A HN 0.541 nan 8.150 nan 0.000 0.445 74 S N 0.205 115.904 115.700 -0.003 0.000 2.419 74 S HA -0.157 4.404 4.470 0.152 0.000 0.233 74 S C 1.553 176.109 174.600 -0.073 0.000 1.016 74 S CA 1.514 59.705 58.200 -0.015 0.000 0.974 74 S CB -0.368 62.833 63.200 0.003 0.000 0.786 74 S HN 0.620 nan 8.310 nan 0.000 0.492 75 K N 1.886 122.195 120.400 -0.151 0.000 2.487 75 K HA 0.088 4.499 4.320 0.152 0.000 0.192 75 K C 0.972 177.426 176.600 -0.242 0.000 1.027 75 K CA 0.674 56.848 56.287 -0.188 0.000 1.054 75 K CB 0.027 32.399 32.500 -0.213 0.000 0.824 75 K HN 0.694 nan 8.250 nan 0.000 0.510 76 T N -1.298 113.098 114.554 -0.263 0.000 2.862 76 T HA 0.118 4.559 4.350 0.152 0.000 0.276 76 T C 1.162 175.725 174.700 -0.228 0.000 0.974 76 T CA -0.881 61.051 62.100 -0.281 0.000 0.966 76 T CB 1.348 70.037 68.868 -0.298 0.000 1.072 76 T HN 0.233 nan 8.240 nan 0.000 0.538 77 R N -0.501 119.801 120.500 -0.330 0.000 2.293 77 R HA -0.005 4.426 4.340 0.152 0.000 0.219 77 R C 1.025 177.237 176.300 -0.147 0.000 1.091 77 R CA 1.043 56.989 56.100 -0.257 0.000 1.004 77 R CB -0.686 29.438 30.300 -0.294 0.000 0.865 77 R HN 0.519 nan 8.270 nan 0.000 0.469 78 F N 1.250 121.171 119.950 -0.049 0.000 2.558 78 F HA 0.272 4.879 4.527 0.132 0.000 0.298 78 F C 1.894 177.674 175.800 -0.033 0.000 1.119 78 F CA 0.577 58.557 58.000 -0.034 0.000 1.451 78 F CB -0.416 38.565 39.000 -0.031 0.000 1.091 78 F HN 0.336 nan 8.300 nan 0.000 0.563 79 G N 0.168 109.038 108.800 0.116 0.000 2.203 79 G HA2 0.061 4.112 3.960 0.152 0.000 0.263 79 G HA3 0.061 4.112 3.960 0.152 0.000 0.263 79 G C 0.565 175.502 174.900 0.062 0.000 1.012 79 G CA 0.360 45.495 45.100 0.058 0.000 0.749 79 G HN 1.032 nan 8.290 nan 0.000 0.512 80 G N -2.030 106.824 108.800 0.090 0.000 2.337 80 G HA2 0.494 4.545 3.960 0.152 0.000 0.298 80 G HA3 0.494 4.545 3.960 0.152 0.000 0.298 80 G C -0.437 174.505 174.900 0.071 0.000 1.335 80 G CA -0.355 44.784 45.100 0.064 0.000 0.875 80 G HN 0.585 nan 8.290 nan 0.000 0.579 81 R N -1.057 119.461 120.500 0.031 0.000 2.694 81 R HA 0.518 4.950 4.340 0.152 0.000 0.268 81 R C 0.493 176.740 176.300 -0.088 0.000 1.061 81 R CA 0.058 56.154 56.100 -0.007 0.000 1.133 81 R CB 1.158 31.442 30.300 -0.028 0.000 1.020 81 R HN 0.988 nan 8.270 nan 0.000 0.475 82 V N -0.469 119.359 119.914 -0.143 0.000 2.914 82 V HA 0.594 4.805 4.120 0.152 0.000 0.314 82 V C 0.168 176.195 176.094 -0.111 0.000 1.084 82 V CA -1.184 60.976 62.300 -0.234 0.000 0.963 82 V CB 1.663 33.144 31.823 -0.569 0.000 1.025 82 V HN 0.604 nan 8.190 nan 0.000 0.432 83 V N 1.011 120.815 119.914 -0.184 0.000 3.185 83 V HA 0.475 4.686 4.120 0.152 0.000 0.305 83 V C 0.391 176.225 176.094 -0.434 0.000 1.090 83 V CA -0.172 61.972 62.300 -0.259 0.000 1.107 83 V CB -0.135 31.566 31.823 -0.204 0.000 1.061 83 V HN 1.037 nan 8.190 nan 0.000 0.480 84 H N 2.410 120.963 119.070 -0.860 0.000 2.964 84 H HA 0.322 4.967 4.556 0.148 0.000 0.328 84 H C 1.409 176.391 175.328 -0.578 0.000 1.030 84 H CA 0.957 56.468 56.048 -0.894 0.000 1.445 84 H CB 0.716 29.923 29.762 -0.926 0.000 1.449 84 H HN 0.946 nan 8.280 nan 0.000 0.581 85 G N 2.770 111.336 108.800 -0.390 0.000 2.469 85 G HA2 -0.283 3.768 3.960 0.152 0.000 0.220 85 G HA3 -0.283 3.768 3.960 0.152 0.000 0.220 85 G C 1.340 176.001 174.900 -0.398 0.000 1.136 85 G CA 0.667 45.420 45.100 -0.578 0.000 0.759 85 G HN 0.597 nan 8.290 nan 0.000 0.562 86 M N -0.336 119.055 119.600 -0.349 0.000 2.476 86 M HA 0.131 4.702 4.480 0.152 0.000 0.262 86 M C 2.302 178.351 176.300 -0.418 0.000 1.079 86 M CA 0.399 55.594 55.300 -0.176 0.000 1.104 86 M CB -0.087 32.564 32.600 0.086 0.000 1.409 86 M HN 0.281 nan 8.290 nan 0.000 0.467 87 L N 0.284 120.980 121.223 -0.879 0.000 2.027 87 L HA -0.088 4.343 4.340 0.152 0.000 0.206 87 L C 2.210 178.893 176.870 -0.312 0.000 1.074 87 L CA 1.999 56.353 54.840 -0.811 0.000 0.745 87 L CB -0.955 40.561 42.059 -0.906 0.000 0.898 87 L HN 0.128 nan 8.230 nan 0.000 0.433 88 T N -0.669 113.744 114.554 -0.235 0.000 2.635 88 T HA -0.211 4.230 4.350 0.152 0.000 0.267 88 T C 1.588 176.224 174.700 -0.107 0.000 1.040 88 T CA 2.229 64.260 62.100 -0.116 0.000 1.156 88 T CB -0.747 68.086 68.868 -0.058 0.000 0.863 88 T HN 0.676 nan 8.240 nan 0.000 0.430 89 T N -0.267 114.215 114.554 -0.121 0.000 3.148 89 T HA 0.128 4.569 4.350 0.152 0.000 0.253 89 T C 2.022 176.652 174.700 -0.116 0.000 1.134 89 T CA 0.520 62.468 62.100 -0.253 0.000 1.051 89 T CB -0.263 68.314 68.868 -0.484 0.000 0.959 89 T HN 0.172 nan 8.240 nan 0.000 0.525 90 S N 1.565 117.241 115.700 -0.040 0.000 2.447 90 S HA 0.134 4.695 4.470 0.152 0.000 0.233 90 S C 1.782 176.413 174.600 0.053 0.000 1.006 90 S CA 0.568 58.788 58.200 0.034 0.000 0.957 90 S CB -0.488 62.759 63.200 0.079 0.000 0.773 90 S HN 0.496 nan 8.310 nan 0.000 0.507 91 L N 0.906 122.169 121.223 0.066 0.000 2.191 91 L HA -0.058 4.373 4.340 0.152 0.000 0.212 91 L C 2.116 179.075 176.870 0.148 0.000 1.103 91 L CA 0.636 55.590 54.840 0.189 0.000 0.769 91 L CB -0.701 41.501 42.059 0.239 0.000 0.908 91 L HN 0.224 nan 8.230 nan 0.000 0.438 92 V N -1.200 118.754 119.914 0.067 0.000 2.427 92 V HA -0.263 3.948 4.120 0.152 0.000 0.248 92 V C 2.661 178.817 176.094 0.103 0.000 1.051 92 V CA 1.857 64.221 62.300 0.107 0.000 1.048 92 V CB -0.267 31.598 31.823 0.069 0.000 0.666 92 V HN 0.426 nan 8.190 nan 0.000 0.456 93 S N 0.106 115.845 115.700 0.065 0.000 2.359 93 S HA -0.230 4.331 4.470 0.152 0.000 0.224 93 S C 2.166 176.752 174.600 -0.023 0.000 1.035 93 S CA 1.779 60.002 58.200 0.038 0.000 1.018 93 S CB -0.363 62.859 63.200 0.037 0.000 0.876 93 S HN 0.629 nan 8.310 nan 0.000 0.448 94 A N 1.115 123.885 122.820 -0.084 0.000 1.933 94 A HA 0.191 4.602 4.320 0.152 0.000 0.218 94 A C 2.410 179.708 177.584 -0.477 0.000 1.175 94 A CA 1.862 53.751 52.037 -0.246 0.000 0.628 94 A CB -1.256 17.560 19.000 -0.307 0.000 0.814 94 A HN 0.717 nan 8.150 nan 0.000 0.444 95 A N -0.005 122.580 122.820 -0.392 0.000 1.858 95 A HA -0.020 4.391 4.320 0.152 0.000 0.216 95 A C 2.328 179.927 177.584 0.024 0.000 1.190 95 A CA 2.290 54.269 52.037 -0.096 0.000 0.617 95 A CB -1.286 17.929 19.000 0.358 0.000 0.827 95 A HN 1.160 nan 8.150 nan 0.000 0.443 96 V N -2.528 117.422 119.914 0.060 0.000 2.667 96 V HA 0.052 4.264 4.120 0.152 0.000 0.252 96 V C 2.429 178.441 176.094 -0.138 0.000 1.065 96 V CA 1.621 63.890 62.300 -0.052 0.000 1.083 96 V CB -1.366 30.484 31.823 0.045 0.000 0.692 96 V HN 0.520 nan 8.190 nan 0.000 0.468 97 A N 0.672 123.435 122.820 -0.094 0.000 2.070 97 A HA -0.106 4.305 4.320 0.152 0.000 0.220 97 A C 2.343 179.889 177.584 -0.065 0.000 1.159 97 A CA 1.724 53.748 52.037 -0.021 0.000 0.656 97 A CB -0.569 18.485 19.000 0.090 0.000 0.800 97 A HN 0.608 nan 8.150 nan 0.000 0.453 98 R N -0.891 119.386 120.500 -0.372 0.000 2.299 98 R HA 0.250 4.681 4.340 0.152 0.000 0.197 98 R C -0.133 175.800 176.300 -0.611 0.000 0.971 98 R CA -0.261 55.358 56.100 -0.802 0.000 1.030 98 R CB -0.239 29.153 30.300 -1.513 0.000 0.932 98 R HN 0.424 nan 8.270 nan 0.000 0.477 99 L N 2.922 123.940 121.223 -0.341 0.000 2.483 99 L HA 0.099 4.530 4.340 0.152 0.000 0.276 99 L C -1.880 174.860 176.870 -0.216 0.000 1.213 99 L CA -1.809 52.885 54.840 -0.242 0.000 0.843 99 L CB 0.053 41.883 42.059 -0.381 0.000 1.107 99 L HN -0.137 nan 8.230 nan 0.000 0.487 100 P HA 0.175 nan 4.420 nan 0.000 0.268 100 P C 0.158 177.372 177.300 -0.143 0.000 1.205 100 P CA 0.409 63.429 63.100 -0.133 0.000 0.771 100 P CB 0.913 32.548 31.700 -0.107 0.000 0.858 101 G N 1.796 110.553 108.800 -0.072 0.000 2.566 101 G HA2 -0.092 3.960 3.960 0.152 0.000 0.599 101 G HA3 -0.092 3.960 3.960 0.152 0.000 0.599 101 G C -1.019 173.876 174.900 -0.009 0.000 1.292 101 G CA -0.801 44.281 45.100 -0.031 0.000 0.922 101 G HN 0.558 nan 8.290 nan 0.000 0.514 102 T N 0.782 115.367 114.554 0.051 0.000 2.733 102 T HA 0.542 4.983 4.350 0.152 0.000 0.294 102 T C 0.360 175.022 174.700 -0.064 0.000 0.956 102 T CA -0.208 61.937 62.100 0.075 0.000 0.987 102 T CB 1.268 70.293 68.868 0.262 0.000 0.920 102 T HN 0.894 nan 8.240 nan 0.000 0.470 103 V N 4.960 124.811 119.914 -0.105 0.000 2.483 103 V HA 0.724 4.935 4.120 0.152 0.000 0.295 103 V C 0.068 176.036 176.094 -0.209 0.000 1.035 103 V CA -0.747 61.441 62.300 -0.187 0.000 0.896 103 V CB 1.549 33.288 31.823 -0.140 0.000 0.986 103 V HN 0.775 nan 8.190 nan 0.000 0.447 104 V N 3.009 122.749 119.914 -0.290 0.000 2.841 104 V HA 0.688 4.899 4.120 0.152 0.000 0.310 104 V C -0.859 175.143 176.094 -0.154 0.000 1.090 104 V CA -1.114 61.056 62.300 -0.217 0.000 0.930 104 V CB 1.845 33.505 31.823 -0.272 0.000 1.014 104 V HN 0.659 nan 8.190 nan 0.000 0.425 105 L N 3.633 124.809 121.223 -0.078 0.000 2.360 105 L HA 0.448 4.879 4.340 0.152 0.000 0.276 105 L C 0.583 177.435 176.870 -0.030 0.000 1.121 105 L CA 0.441 55.263 54.840 -0.031 0.000 0.845 105 L CB 0.666 42.731 42.059 0.011 0.000 1.143 105 L HN 0.831 nan 8.230 nan 0.000 0.452 106 L N 2.745 123.955 121.223 -0.022 0.000 2.388 106 L HA 0.367 4.798 4.340 0.152 0.000 0.209 106 L C 0.475 177.348 176.870 0.005 0.000 1.061 106 L CA 0.165 54.996 54.840 -0.014 0.000 0.834 106 L CB 0.182 42.227 42.059 -0.023 0.000 1.029 106 L HN 0.672 nan 8.230 nan 0.000 0.473 107 E N -0.054 120.154 120.200 0.013 0.000 2.372 107 E HA 0.337 4.779 4.350 0.152 0.000 0.279 107 E C -1.656 174.958 176.600 0.023 0.000 0.946 107 E CA -0.582 55.826 56.400 0.014 0.000 0.769 107 E CB 1.983 31.681 29.700 -0.003 0.000 1.230 107 E HN 0.128 nan 8.360 nan 0.000 0.442 108 Q N 0.716 120.532 119.800 0.027 0.000 2.345 108 Q HA 0.737 5.168 4.340 0.152 0.000 0.275 108 Q C -1.605 174.362 176.000 -0.055 0.000 1.063 108 Q CA -0.952 54.861 55.803 0.017 0.000 0.819 108 Q CB 2.341 31.197 28.738 0.196 0.000 1.356 108 Q HN 0.240 nan 8.270 nan 0.000 0.418 109 S N 1.867 117.389 115.700 -0.296 0.000 2.677 109 S HA 0.703 5.265 4.470 0.152 0.000 0.283 109 S C -1.592 172.609 174.600 -0.665 0.000 1.159 109 S CA -0.510 57.518 58.200 -0.286 0.000 1.001 109 S CB 0.500 63.569 63.200 -0.219 0.000 1.032 109 S HN 0.506 nan 8.310 nan 0.000 0.487 110 F N 1.446 121.354 119.950 -0.070 0.000 2.578 110 F HA 0.535 5.138 4.527 0.127 0.000 0.311 110 F C 0.368 176.001 175.800 -0.278 0.000 1.094 110 F CA -0.879 56.983 58.000 -0.230 0.000 0.923 110 F CB 1.783 40.550 39.000 -0.388 0.000 1.230 110 F HN 0.239 nan 8.300 nan 0.000 0.450 111 R N 1.792 122.211 120.500 -0.135 0.000 2.407 111 R HA 0.439 4.871 4.340 0.152 0.000 0.303 111 R C -1.745 174.361 176.300 -0.324 0.000 0.981 111 R CA -0.946 55.078 56.100 -0.126 0.000 0.905 111 R CB 1.476 31.747 30.300 -0.048 0.000 1.099 111 R HN 0.545 nan 8.270 nan 0.000 0.459 112 Y N 0.892 121.242 120.300 0.083 0.000 2.353 112 Y HA 0.117 4.702 4.550 0.060 0.000 0.340 112 Y C 1.521 177.445 175.900 0.040 0.000 0.972 112 Y CA -0.315 57.814 58.100 0.048 0.000 1.157 112 Y CB 1.706 40.192 38.460 0.044 0.000 1.157 112 Y HN 0.680 nan 8.280 nan 0.000 0.495 113 T N -2.374 112.233 114.554 0.089 0.000 3.000 113 T HA 0.234 4.676 4.350 0.152 0.000 0.248 113 T C 0.459 175.201 174.700 0.071 0.000 1.034 113 T CA 0.081 62.215 62.100 0.057 0.000 1.060 113 T CB 0.368 69.234 68.868 -0.004 0.000 0.983 113 T HN 0.393 nan 8.240 nan 0.000 0.482 114 S N 1.744 117.486 115.700 0.071 0.000 2.535 114 S HA 0.575 5.136 4.470 0.152 0.000 0.272 114 S C -3.081 171.535 174.600 0.026 0.000 1.149 114 S CA -1.211 57.024 58.200 0.058 0.000 0.888 114 S CB 1.819 65.037 63.200 0.030 0.000 1.110 114 S HN 0.109 nan 8.310 nan 0.000 0.463 115 P HA 0.380 nan 4.420 nan 0.000 0.274 115 P C -1.010 176.215 177.300 -0.126 0.000 1.237 115 P CA -0.411 62.591 63.100 -0.163 0.000 0.793 115 P CB 0.616 32.059 31.700 -0.429 0.000 0.977 116 V N 2.858 122.683 119.914 -0.149 0.000 2.581 116 V HA 0.465 4.676 4.120 0.152 0.000 0.303 116 V C 0.645 176.655 176.094 -0.139 0.000 1.041 116 V CA -0.665 61.568 62.300 -0.112 0.000 0.907 116 V CB 1.680 33.449 31.823 -0.089 0.000 0.994 116 V HN 0.517 nan 8.190 nan 0.000 0.442 117 R N 2.459 122.899 120.500 -0.101 0.000 2.854 117 R HA 0.623 5.054 4.340 0.152 0.000 0.271 117 R C -0.771 175.485 176.300 -0.073 0.000 0.996 117 R CA -1.022 55.021 56.100 -0.094 0.000 0.961 117 R CB 2.147 32.403 30.300 -0.073 0.000 1.182 117 R HN 0.567 nan 8.270 nan 0.000 0.479 118 I N 1.636 122.164 120.570 -0.070 0.000 2.826 118 I HA -0.141 4.120 4.170 0.152 0.000 0.295 118 I C 1.325 177.420 176.117 -0.038 0.000 1.213 118 I CA 1.745 63.014 61.300 -0.052 0.000 1.436 118 I CB 0.396 38.369 38.000 -0.045 0.000 1.348 118 I HN 1.062 nan 8.210 nan 0.000 0.570 119 G N 3.907 112.687 108.800 -0.033 0.000 2.213 119 G HA2 -0.210 3.842 3.960 0.152 0.000 0.236 119 G HA3 -0.210 3.842 3.960 0.152 0.000 0.236 119 G C -0.026 174.857 174.900 -0.027 0.000 0.991 119 G CA -0.391 44.692 45.100 -0.027 0.000 0.629 119 G HN 0.585 nan 8.290 nan 0.000 0.517 120 D N 0.590 120.971 120.400 -0.031 0.000 2.382 120 D HA 0.458 5.189 4.640 0.152 0.000 0.245 120 D C 0.619 176.903 176.300 -0.026 0.000 1.120 120 D CA -0.044 53.939 54.000 -0.027 0.000 0.890 120 D CB 1.774 42.555 40.800 -0.031 0.000 1.201 120 D HN 0.149 nan 8.370 nan 0.000 0.433 121 V N 2.920 122.820 119.914 -0.023 0.000 2.432 121 V HA 0.142 4.353 4.120 0.152 0.000 0.271 121 V C 0.345 176.429 176.094 -0.017 0.000 1.046 121 V CA -0.563 61.720 62.300 -0.028 0.000 0.945 121 V CB 1.357 33.160 31.823 -0.033 0.000 0.992 121 V HN 0.218 nan 8.190 nan 0.000 0.471 122 V N 6.487 126.389 119.914 -0.020 0.000 2.394 122 V HA 0.471 4.682 4.120 0.152 0.000 0.282 122 V C 0.270 176.368 176.094 0.007 0.000 1.031 122 V CA -0.631 61.671 62.300 0.003 0.000 0.881 122 V CB 1.536 33.356 31.823 -0.004 0.000 0.982 122 V HN 0.860 nan 8.190 nan 0.000 0.451 123 R N 3.820 124.356 120.500 0.059 0.000 2.343 123 R HA 0.643 5.074 4.340 0.152 0.000 0.320 123 R C -1.443 174.949 176.300 0.154 0.000 0.956 123 R CA -0.458 55.684 56.100 0.070 0.000 0.836 123 R CB 1.693 32.016 30.300 0.038 0.000 1.151 123 R HN 0.550 nan 8.270 nan 0.000 0.450 124 V N 4.633 124.639 119.914 0.154 0.000 2.432 124 V HA 0.266 4.477 4.120 0.152 0.000 0.275 124 V C -0.162 175.990 176.094 0.097 0.000 1.043 124 V CA -0.381 62.017 62.300 0.163 0.000 0.925 124 V CB 1.449 33.417 31.823 0.243 0.000 0.985 124 V HN 0.734 nan 8.190 nan 0.000 0.466 125 E N 3.478 123.716 120.200 0.064 0.000 2.165 125 E HA 0.568 5.010 4.350 0.152 0.000 0.266 125 E C 0.039 176.501 176.600 -0.230 0.000 0.889 125 E CA -0.191 56.160 56.400 -0.081 0.000 0.756 125 E CB 2.340 32.078 29.700 0.063 0.000 1.131 125 E HN 0.811 nan 8.360 nan 0.000 0.411 126 G N 0.774 109.170 108.800 -0.673 0.000 2.448 126 G HA2 0.577 4.628 3.960 0.152 0.000 0.324 126 G HA3 0.577 4.628 3.960 0.152 0.000 0.324 126 G C -0.897 173.705 174.900 -0.496 0.000 1.203 126 G CA -0.485 44.160 45.100 -0.759 0.000 0.954 126 G HN 0.225 nan 8.290 nan 0.000 0.480 127 V N 1.556 121.397 119.914 -0.123 0.000 2.525 127 V HA 0.281 4.492 4.120 0.152 0.000 0.299 127 V C 0.040 176.227 176.094 0.156 0.000 1.034 127 V CA -0.818 61.502 62.300 0.033 0.000 0.863 127 V CB 1.684 33.511 31.823 0.006 0.000 0.999 127 V HN 0.601 nan 8.190 nan 0.000 0.423 128 V N 4.473 124.543 119.914 0.261 0.000 2.446 128 V HA 0.126 4.337 4.120 0.152 0.000 0.276 128 V C 1.382 177.571 176.094 0.159 0.000 1.030 128 V CA 0.976 63.425 62.300 0.248 0.000 1.033 128 V CB 1.126 33.126 31.823 0.295 0.000 0.993 128 V HN 1.134 nan 8.190 nan 0.000 0.477 129 S N 2.868 118.640 115.700 0.119 0.000 2.502 129 S HA 0.398 4.959 4.470 0.152 0.000 0.215 129 S C 0.696 175.330 174.600 0.057 0.000 1.009 129 S CA 0.281 58.524 58.200 0.073 0.000 0.908 129 S CB 0.708 63.935 63.200 0.045 0.000 0.801 129 S HN 1.040 nan 8.310 nan 0.000 0.505 130 G N 0.231 109.068 108.800 0.062 0.000 2.720 130 G HA2 0.557 4.608 3.960 0.152 0.000 0.295 130 G HA3 0.557 4.608 3.960 0.152 0.000 0.295 130 G C -1.936 172.955 174.900 -0.015 0.000 1.437 130 G CA -0.578 44.533 45.100 0.019 0.000 0.886 130 G HN 0.307 nan 8.290 nan 0.000 0.509 131 V N 0.543 120.408 119.914 -0.082 0.000 2.577 131 V HA 0.671 4.882 4.120 0.152 0.000 0.303 131 V C -0.901 175.066 176.094 -0.212 0.000 1.042 131 V CA -0.751 61.400 62.300 -0.249 0.000 0.872 131 V CB 1.811 33.493 31.823 -0.234 0.000 0.998 131 V HN 0.875 nan 8.190 nan 0.000 0.423 132 E N 4.552 124.596 120.200 -0.261 0.000 2.325 132 E HA 0.577 5.018 4.350 0.152 0.000 0.248 132 E C 0.018 176.500 176.600 -0.195 0.000 0.912 132 E CA -0.437 55.862 56.400 -0.169 0.000 0.782 132 E CB 1.005 30.639 29.700 -0.109 0.000 1.264 132 E HN 0.614 nan 8.360 nan 0.000 0.417 133 K N 2.373 122.679 120.400 -0.157 0.000 1.795 133 K HA -0.330 4.081 4.320 0.152 0.000 0.138 133 K C 0.331 176.816 176.600 -0.191 0.000 1.027 133 K CA 2.150 58.367 56.287 -0.117 0.000 0.303 133 K CB -1.229 31.238 32.500 -0.054 0.000 0.699 133 K HN 0.681 nan 8.250 nan 0.000 0.789 134 N N 1.878 120.509 118.700 -0.116 0.000 2.251 134 N HA 0.088 4.919 4.740 0.152 0.000 0.217 134 N C -0.675 174.770 175.510 -0.109 0.000 1.124 134 N CA 0.126 53.145 53.050 -0.052 0.000 0.843 134 N CB 0.372 38.925 38.487 0.110 0.000 1.024 134 N HN 0.220 nan 8.380 nan 0.000 0.501 135 R N 0.424 120.756 120.500 -0.280 0.000 2.295 135 R HA 0.323 4.754 4.340 0.152 0.000 0.324 135 R C -1.215 174.873 176.300 -0.353 0.000 0.968 135 R CA -0.553 55.438 56.100 -0.182 0.000 0.837 135 R CB 0.899 31.134 30.300 -0.109 0.000 1.133 135 R HN 0.130 nan 8.270 nan 0.000 0.450 136 Y N 0.694 120.969 120.300 -0.043 0.000 2.328 136 Y HA 0.248 4.888 4.550 0.150 0.000 0.336 136 Y C 0.298 176.197 175.900 -0.002 0.000 0.960 136 Y CA -0.641 57.446 58.100 -0.022 0.000 1.134 136 Y CB 2.287 40.726 38.460 -0.036 0.000 1.166 136 Y HN 0.415 nan 8.280 nan 0.000 0.464 137 T N 5.617 120.237 114.554 0.111 0.000 2.767 137 T HA 0.612 5.053 4.350 0.152 0.000 0.288 137 T C -0.262 174.509 174.700 0.119 0.000 0.963 137 T CA -0.378 61.770 62.100 0.080 0.000 1.019 137 T CB 0.166 69.051 68.868 0.029 0.000 0.923 137 T HN 0.385 nan 8.240 nan 0.000 0.468 138 I N 2.968 123.608 120.570 0.116 0.000 2.468 138 I HA 0.275 4.536 4.170 0.152 0.000 0.285 138 I C -0.607 175.559 176.117 0.081 0.000 1.039 138 I CA -1.054 60.338 61.300 0.154 0.000 1.074 138 I CB 1.929 40.087 38.000 0.264 0.000 1.228 138 I HN 0.428 nan 8.210 nan 0.000 0.436 139 D N 6.046 126.477 120.400 0.052 0.000 2.350 139 D HA 0.378 5.109 4.640 0.152 0.000 0.249 139 D C -0.390 175.918 176.300 0.014 0.000 1.119 139 D CA 0.148 54.152 54.000 0.007 0.000 0.886 139 D CB 2.247 43.046 40.800 -0.001 0.000 1.195 139 D HN 0.056 nan 8.370 nan 0.000 0.437 140 V N 2.854 122.784 119.914 0.026 0.000 2.686 140 V HA 0.360 4.571 4.120 0.152 0.000 0.306 140 V C -0.115 176.049 176.094 0.116 0.000 1.065 140 V CA -0.847 61.513 62.300 0.100 0.000 0.894 140 V CB 2.324 34.317 31.823 0.285 0.000 1.004 140 V HN 0.331 nan 8.190 nan 0.000 0.424 141 K N 2.634 123.070 120.400 0.059 0.000 2.378 141 K HA 0.713 5.124 4.320 0.152 0.000 0.252 141 K C -1.442 175.106 176.600 -0.086 0.000 0.931 141 K CA -0.489 55.755 56.287 -0.071 0.000 0.794 141 K CB 2.191 34.567 32.500 -0.208 0.000 1.181 141 K HN 0.670 nan 8.250 nan 0.000 0.425 142 C N 2.339 121.520 119.300 -0.198 0.000 2.355 142 C HA 0.552 5.103 4.460 0.152 0.000 0.332 142 C C -0.742 174.097 174.990 -0.251 0.000 1.255 142 C CA -0.868 58.080 59.018 -0.117 0.000 1.792 142 C CB -0.547 27.121 27.740 -0.120 0.000 2.300 142 C HN 0.699 nan 8.230 nan 0.000 0.515 143 Y N 0.282 120.568 120.300 -0.023 0.000 2.536 143 Y HA 0.587 5.234 4.550 0.162 0.000 0.347 143 Y C 0.683 176.568 175.900 -0.026 0.000 1.000 143 Y CA -0.626 57.460 58.100 -0.022 0.000 1.051 143 Y CB 1.796 40.241 38.460 -0.024 0.000 1.259 143 Y HN 0.636 nan 8.280 nan 0.000 0.468 144 T N -0.133 114.506 114.554 0.141 0.000 2.842 144 T HA 0.612 5.053 4.350 0.152 0.000 0.308 144 T C 0.586 175.336 174.700 0.084 0.000 1.041 144 T CA -0.158 61.988 62.100 0.077 0.000 0.964 144 T CB 0.721 69.606 68.868 0.029 0.000 0.972 144 T HN 1.247 nan 8.240 nan 0.000 0.460 145 G N 4.973 113.805 108.800 0.054 0.000 2.596 145 G HA2 -0.372 3.679 3.960 0.152 0.000 0.304 145 G HA3 -0.372 3.679 3.960 0.152 0.000 0.304 145 G C 0.512 175.432 174.900 0.034 0.000 1.189 145 G CA 0.695 45.808 45.100 0.021 0.000 0.986 145 G HN 1.057 nan 8.290 nan 0.000 0.548 146 D N 1.003 121.433 120.400 0.050 0.000 2.349 146 D HA 0.198 4.929 4.640 0.152 0.000 0.214 146 D C 0.880 177.314 176.300 0.224 0.000 1.063 146 D CA 0.803 54.852 54.000 0.081 0.000 0.847 146 D CB 0.153 40.968 40.800 0.025 0.000 0.933 146 D HN 0.619 nan 8.370 nan 0.000 0.513 147 K N 0.859 121.375 120.400 0.193 0.000 2.248 147 K HA 0.336 4.747 4.320 0.152 0.000 0.281 147 K C -0.757 175.892 176.600 0.081 0.000 1.054 147 K CA -0.682 55.679 56.287 0.124 0.000 0.903 147 K CB 1.376 33.914 32.500 0.062 0.000 1.077 147 K HN -0.185 nan 8.250 nan 0.000 0.474 148 V N 6.011 125.891 119.914 -0.057 0.000 2.521 148 V HA -0.024 4.188 4.120 0.152 0.000 0.286 148 V C 1.107 177.111 176.094 -0.151 0.000 1.034 148 V CA 0.041 62.164 62.300 -0.295 0.000 1.045 148 V CB 0.968 32.603 31.823 -0.314 0.000 0.974 148 V HN 0.804 nan 8.190 nan 0.000 0.480 149 V N 1.821 121.641 119.914 -0.157 0.000 3.570 149 V HA 0.759 4.970 4.120 0.152 0.000 0.257 149 V C 0.569 176.619 176.094 -0.073 0.000 1.272 149 V CA 0.672 62.930 62.300 -0.069 0.000 1.079 149 V CB 0.168 31.970 31.823 -0.035 0.000 0.829 149 V HN 0.930 nan 8.190 nan 0.000 0.454 150 A N 0.975 123.704 122.820 -0.153 0.000 2.589 150 A HA 0.807 5.218 4.320 0.152 0.000 0.296 150 A C -1.013 176.509 177.584 -0.103 0.000 1.062 150 A CA -0.221 51.698 52.037 -0.196 0.000 0.686 150 A CB 1.537 20.322 19.000 -0.358 0.000 1.282 150 A HN 0.660 nan 8.150 nan 0.000 0.404 151 E N 0.888 121.093 120.200 0.008 0.000 2.372 151 E HA 0.756 5.197 4.350 0.152 0.000 0.279 151 E C -0.135 176.472 176.600 0.011 0.000 0.946 151 E CA -0.542 55.888 56.400 0.051 0.000 0.769 151 E CB 1.926 31.586 29.700 -0.065 0.000 1.230 151 E HN 1.793 nan 8.360 nan 0.000 0.442 152 G N 0.370 109.082 108.800 -0.147 0.000 2.441 152 G HA2 0.431 4.482 3.960 0.152 0.000 0.225 152 G HA3 0.431 4.482 3.960 0.152 0.000 0.225 152 G C -1.678 172.956 174.900 -0.443 0.000 1.200 152 G CA 0.075 44.884 45.100 -0.485 0.000 0.947 152 G HN 0.876 nan 8.290 nan 0.000 0.484 153 V N -0.132 119.422 119.914 -0.600 0.000 3.048 153 V HA 0.765 4.976 4.120 0.152 0.000 0.303 153 V C -0.847 175.072 176.094 -0.292 0.000 1.214 153 V CA 0.044 62.161 62.300 -0.304 0.000 0.984 153 V CB 1.812 33.531 31.823 -0.173 0.000 1.054 153 V HN 1.892 nan 8.190 nan 0.000 0.430 154 V N 2.802 122.663 119.914 -0.089 0.000 3.001 154 V HA 0.777 4.988 4.120 0.152 0.000 0.314 154 V C -0.868 175.243 176.094 0.029 0.000 1.099 154 V CA -0.915 61.382 62.300 -0.005 0.000 0.989 154 V CB 1.987 33.877 31.823 0.112 0.000 1.040 154 V HN 1.024 nan 8.190 nan 0.000 0.434 155 K N 1.728 122.146 120.400 0.030 0.000 2.397 155 K HA 0.785 5.196 4.320 0.152 0.000 0.253 155 K C -1.195 175.426 176.600 0.035 0.000 0.932 155 K CA -0.631 55.678 56.287 0.037 0.000 0.795 155 K CB 2.185 34.691 32.500 0.010 0.000 1.159 155 K HN 1.155 nan 8.250 nan 0.000 0.424 156 V N 1.604 121.550 119.914 0.054 0.000 2.769 156 V HA 0.604 4.815 4.120 0.152 0.000 0.312 156 V C -1.061 175.034 176.094 0.003 0.000 1.061 156 V CA -1.218 61.086 62.300 0.007 0.000 0.931 156 V CB 1.543 33.357 31.823 -0.014 0.000 1.010 156 V HN 0.690 nan 8.190 nan 0.000 0.433 157 L N 4.669 125.816 121.223 -0.128 0.000 2.275 157 L HA 0.694 5.126 4.340 0.152 0.000 0.288 157 L C -0.528 176.137 176.870 -0.343 0.000 1.046 157 L CA -0.112 54.588 54.840 -0.233 0.000 0.805 157 L CB 0.701 42.520 42.059 -0.400 0.000 1.193 157 L HN 0.696 nan 8.230 nan 0.000 0.426 158 I N 5.249 125.709 120.570 -0.182 0.000 2.439 158 I HA 0.280 4.541 4.170 0.152 0.000 0.285 158 I C -0.700 175.395 176.117 -0.036 0.000 1.021 158 I CA -0.623 60.575 61.300 -0.171 0.000 1.091 158 I CB 1.197 39.109 38.000 -0.146 0.000 1.242 158 I HN 0.515 nan 8.210 nan 0.000 0.439 159 W N 0.000 121.319 121.300 0.032 0.000 2.388 159 W HA 0.000 4.753 4.660 0.155 0.000 0.303 159 W CA 0.000 57.360 57.345 0.025 0.000 1.226 159 W CB 0.000 29.468 29.460 0.013 0.000 1.126 159 W HN 0.000 nan 8.180 nan 0.000 0.535