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 1tn5_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKPFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.674 174.700 -0.043 0.000 1.109 5 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 5 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 6 G N 3.307 112.042 108.800 -0.109 0.000 2.283 6 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.280 6 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.280 6 G C 0.009 175.026 174.900 0.196 0.000 1.029 6 G CA 0.398 45.461 45.100 -0.062 0.000 0.840 6 G HN 0.630 nan 8.290 nan 0.000 0.505 7 R N -0.330 120.299 120.500 0.215 0.000 2.640 7 R HA 0.172 4.512 4.340 -0.001 0.000 0.270 7 R C -1.192 175.296 176.300 0.313 0.000 1.024 7 R CA -0.847 55.393 56.100 0.234 0.000 1.085 7 R CB 0.384 30.812 30.300 0.213 0.000 0.963 7 R HN 0.050 nan 8.270 nan 0.000 0.426 8 P HA -0.203 nan 4.420 nan 0.000 0.229 8 P C 0.406 177.732 177.300 0.043 0.000 1.147 8 P CA 1.271 64.433 63.100 0.103 0.000 0.766 8 P CB 0.138 31.898 31.700 0.100 0.000 0.775 9 E N -1.618 118.651 120.200 0.116 0.000 2.630 9 E HA -0.019 4.330 4.350 -0.001 0.000 0.218 9 E C 1.323 177.938 176.600 0.026 0.000 0.977 9 E CA -0.236 56.237 56.400 0.120 0.000 1.038 9 E CB -1.150 28.720 29.700 0.283 0.000 1.051 9 E HN 0.466 nan 8.360 nan 0.000 0.487 10 W N 1.181 122.469 121.300 -0.020 0.000 2.465 10 W HA 0.015 4.674 4.660 -0.001 0.000 0.268 10 W C 1.461 177.912 176.519 -0.115 0.000 1.242 10 W CA 0.296 57.618 57.345 -0.039 0.000 1.248 10 W CB -0.771 28.670 29.460 -0.032 0.000 1.118 10 W HN 0.064 nan 8.180 nan 0.000 0.587 11 I N 0.417 120.318 120.570 -1.116 0.000 2.286 11 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 11 I C 1.994 177.681 176.117 -0.716 0.000 1.115 11 I CA 2.014 62.547 61.300 -1.278 0.000 1.392 11 I CB -0.416 36.614 38.000 -1.615 0.000 1.065 11 I HN -0.080 nan 8.210 nan 0.000 0.418 12 W N -0.231 120.965 121.300 -0.174 0.000 2.576 12 W HA -0.034 4.625 4.660 -0.001 0.000 0.270 12 W C 2.127 178.658 176.519 0.019 0.000 1.255 12 W CA -0.591 56.717 57.345 -0.062 0.000 1.314 12 W CB -0.156 29.289 29.460 -0.026 0.000 1.101 12 W HN 0.122 nan 8.180 nan 0.000 0.595 13 L N 0.517 121.875 121.223 0.226 0.000 2.109 13 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 13 L C 2.461 179.442 176.870 0.185 0.000 1.086 13 L CA 1.847 56.844 54.840 0.263 0.000 0.760 13 L CB -1.780 40.383 42.059 0.172 0.000 0.910 13 L HN 0.011 nan 8.230 nan 0.000 0.437 14 A N -1.457 121.446 122.820 0.137 0.000 2.066 14 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 14 A C 2.311 179.928 177.584 0.056 0.000 1.157 14 A CA 0.922 53.029 52.037 0.117 0.000 0.670 14 A CB -0.438 18.680 19.000 0.196 0.000 0.804 14 A HN 0.372 nan 8.150 nan 0.000 0.453 15 L N -1.319 119.924 121.223 0.033 0.000 2.307 15 L HA 0.079 4.419 4.340 -0.001 0.000 0.211 15 L C 2.380 179.231 176.870 -0.031 0.000 1.099 15 L CA 0.949 55.806 54.840 0.029 0.000 0.816 15 L CB -0.264 41.852 42.059 0.095 0.000 0.952 15 L HN 0.441 nan 8.230 nan 0.000 0.455 16 G N -1.181 107.531 108.800 -0.147 0.000 2.396 16 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.214 16 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.214 16 G C 1.422 176.062 174.900 -0.433 0.000 1.166 16 G CA 1.000 45.776 45.100 -0.541 0.000 0.793 16 G HN 0.274 nan 8.290 nan 0.000 0.533 17 T N 1.813 116.248 114.554 -0.199 0.000 2.720 17 T HA -0.033 4.317 4.350 -0.001 0.000 0.268 17 T C 2.807 177.647 174.700 0.235 0.000 1.037 17 T CA 1.576 63.687 62.100 0.018 0.000 1.144 17 T CB -0.349 68.505 68.868 -0.023 0.000 0.864 17 T HN 0.351 nan 8.240 nan 0.000 0.444 18 A N 1.142 124.036 122.820 0.124 0.000 1.902 18 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 18 A C 2.317 179.944 177.584 0.072 0.000 1.181 18 A CA 1.136 53.246 52.037 0.121 0.000 0.623 18 A CB -0.756 18.285 19.000 0.069 0.000 0.818 18 A HN 0.471 nan 8.150 nan 0.000 0.443 19 L N -1.159 120.082 121.223 0.029 0.000 2.109 19 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 19 L C 2.747 179.633 176.870 0.028 0.000 1.086 19 L CA 0.818 55.665 54.840 0.012 0.000 0.760 19 L CB -0.512 41.547 42.059 -0.000 0.000 0.910 19 L HN 0.319 nan 8.230 nan 0.000 0.437 20 M N -0.209 119.430 119.600 0.065 0.000 2.175 20 M HA -0.065 4.415 4.480 -0.001 0.000 0.264 20 M C 2.377 178.726 176.300 0.082 0.000 1.063 20 M CA 1.713 57.093 55.300 0.133 0.000 1.119 20 M CB -1.684 31.047 32.600 0.218 0.000 1.377 20 M HN 0.274 nan 8.290 nan 0.000 0.415 21 G N 0.168 109.009 108.800 0.069 0.000 2.402 21 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.216 21 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.216 21 G C 1.723 176.484 174.900 -0.233 0.000 1.162 21 G CA 0.361 45.236 45.100 -0.376 0.000 0.777 21 G HN 0.372 nan 8.290 nan 0.000 0.539 22 L N 0.711 121.867 121.223 -0.113 0.000 2.017 22 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 22 L C 3.183 179.957 176.870 -0.160 0.000 1.073 22 L CA 1.136 55.910 54.840 -0.111 0.000 0.745 22 L CB -0.682 41.331 42.059 -0.077 0.000 0.894 22 L HN 0.333 nan 8.230 nan 0.000 0.432 23 G N -1.080 107.610 108.800 -0.184 0.000 2.422 23 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 23 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 23 G C 1.566 176.163 174.900 -0.504 0.000 1.146 23 G CA 1.212 46.059 45.100 -0.422 0.000 0.769 23 G HN 0.273 nan 8.290 nan 0.000 0.547 24 T N 1.464 115.923 114.554 -0.159 0.000 2.708 24 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 24 T C 2.428 177.098 174.700 -0.050 0.000 1.037 24 T CA 1.058 63.142 62.100 -0.026 0.000 1.146 24 T CB -0.237 68.587 68.868 -0.074 0.000 0.865 24 T HN 0.168 nan 8.240 nan 0.000 0.435 25 L N -0.355 120.805 121.223 -0.106 0.000 2.046 25 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 25 L C 2.440 179.307 176.870 -0.006 0.000 1.077 25 L CA 1.474 56.279 54.840 -0.059 0.000 0.747 25 L CB -0.642 41.373 42.059 -0.073 0.000 0.896 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 Y N 0.447 120.635 120.300 -0.186 0.000 2.181 26 Y HA -0.239 4.310 4.550 -0.002 0.000 0.288 26 Y C 2.273 178.180 175.900 0.011 0.000 1.146 26 Y CA 1.149 59.160 58.100 -0.149 0.000 1.164 26 Y CB -0.362 37.935 38.460 -0.271 0.000 0.982 26 Y HN -0.028 nan 8.280 nan 0.000 0.515 27 F N -0.346 119.534 119.950 -0.116 0.000 2.186 27 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 27 F C 2.499 178.245 175.800 -0.090 0.000 1.090 27 F CA 0.854 58.775 58.000 -0.130 0.000 1.307 27 F CB -1.348 37.688 39.000 0.060 0.000 1.019 27 F HN 0.119 nan 8.300 nan 0.000 0.489 28 L N -0.322 120.978 121.223 0.128 0.000 2.012 28 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 28 L C 2.244 179.096 176.870 -0.029 0.000 1.073 28 L CA 1.250 56.120 54.840 0.051 0.000 0.748 28 L CB -0.332 41.745 42.059 0.031 0.000 0.891 28 L HN -0.050 nan 8.230 nan 0.000 0.431 29 V N -0.240 119.647 119.914 -0.044 0.000 2.515 29 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 29 V C 2.417 178.434 176.094 -0.127 0.000 1.058 29 V CA 1.890 64.154 62.300 -0.060 0.000 1.064 29 V CB -0.561 31.256 31.823 -0.011 0.000 0.675 29 V HN 0.447 nan 8.190 nan 0.000 0.461 30 K N 0.304 120.577 120.400 -0.211 0.000 2.228 30 K HA -0.038 4.281 4.320 -0.001 0.000 0.202 30 K C 2.035 178.301 176.600 -0.557 0.000 1.051 30 K CA 1.193 57.293 56.287 -0.311 0.000 0.960 30 K CB -0.210 32.051 32.500 -0.398 0.000 0.743 30 K HN 0.487 nan 8.250 nan 0.000 0.458 31 G N 0.287 108.766 108.800 -0.536 0.000 2.492 31 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.214 31 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.214 31 G C 1.300 175.967 174.900 -0.387 0.000 1.147 31 G CA -0.046 44.578 45.100 -0.793 0.000 0.809 31 G HN 0.146 nan 8.290 nan 0.000 0.533 32 M N 1.057 120.531 119.600 -0.211 0.000 2.595 32 M HA 0.123 4.602 4.480 -0.001 0.000 0.248 32 M C 2.290 178.520 176.300 -0.116 0.000 1.119 32 M CA 0.683 55.910 55.300 -0.122 0.000 1.079 32 M CB 0.461 33.020 32.600 -0.069 0.000 1.472 32 M HN 0.279 nan 8.290 nan 0.000 0.501 33 G N 0.163 108.871 108.800 -0.154 0.000 3.088 33 G HA2 0.261 4.220 3.960 -0.001 0.000 0.217 33 G HA3 0.261 4.220 3.960 -0.001 0.000 0.217 33 G C 0.343 175.181 174.900 -0.104 0.000 1.159 33 G CA -0.137 44.900 45.100 -0.104 0.000 0.760 33 G HN 0.219 nan 8.290 nan 0.000 0.550 34 V N 1.620 121.433 119.914 -0.168 0.000 2.498 34 V HA 0.336 4.455 4.120 -0.001 0.000 0.279 34 V C 1.402 177.460 176.094 -0.058 0.000 1.048 34 V CA 0.264 62.491 62.300 -0.122 0.000 0.967 34 V CB 1.389 33.080 31.823 -0.220 0.000 0.988 34 V HN 0.256 nan 8.190 nan 0.000 0.473 35 S N 1.347 117.043 115.700 -0.007 0.000 2.503 35 S HA -0.027 4.443 4.470 -0.001 0.000 0.217 35 S C 0.777 175.387 174.600 0.017 0.000 0.999 35 S CA 0.198 58.402 58.200 0.007 0.000 0.914 35 S CB -0.111 63.103 63.200 0.023 0.000 0.782 35 S HN 0.810 nan 8.310 nan 0.000 0.520 36 D N 3.504 123.919 120.400 0.024 0.000 2.346 36 D HA 0.201 4.840 4.640 -0.001 0.000 0.267 36 D C -1.523 174.779 176.300 0.004 0.000 1.320 36 D CA -1.955 52.059 54.000 0.025 0.000 0.951 36 D CB 1.252 42.059 40.800 0.011 0.000 1.079 36 D HN 0.080 nan 8.370 nan 0.000 0.509 37 P HA -0.151 nan 4.420 nan 0.000 0.216 37 P C 0.824 178.125 177.300 0.001 0.000 1.157 37 P CA 0.952 64.055 63.100 0.006 0.000 0.880 37 P CB 0.265 31.970 31.700 0.007 0.000 0.791 38 D N -1.738 118.666 120.400 0.006 0.000 2.392 38 D HA -0.011 4.628 4.640 -0.001 0.000 0.228 38 D C 1.533 177.844 176.300 0.019 0.000 1.003 38 D CA 0.763 54.766 54.000 0.006 0.000 0.917 38 D CB 0.029 40.847 40.800 0.031 0.000 0.890 38 D HN 0.141 nan 8.370 nan 0.000 0.532 39 A N 0.127 122.953 122.820 0.010 0.000 2.140 39 A HA 0.005 4.324 4.320 -0.001 0.000 0.209 39 A C 2.043 179.729 177.584 0.171 0.000 1.181 39 A CA 0.001 52.069 52.037 0.052 0.000 0.824 39 A CB 0.288 19.212 19.000 -0.127 0.000 0.879 39 A HN -0.097 nan 8.150 nan 0.000 0.480 40 K N 0.517 120.980 120.400 0.105 0.000 2.034 40 K HA -0.145 4.175 4.320 -0.001 0.000 0.214 40 K C -0.625 176.020 176.600 0.076 0.000 1.051 40 K CA 1.914 58.269 56.287 0.113 0.000 0.931 40 K CB -1.812 30.710 32.500 0.036 0.000 0.715 40 K HN 0.264 nan 8.250 nan 0.000 0.446 41 P HA -0.186 nan 4.420 nan 0.000 0.219 41 P C 1.544 178.744 177.300 -0.167 0.000 1.161 41 P CA 1.525 64.525 63.100 -0.168 0.000 0.909 41 P CB -0.206 31.288 31.700 -0.345 0.000 0.793 42 F N -3.010 116.892 119.950 -0.080 0.000 2.134 42 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 42 F C 2.463 178.137 175.800 -0.210 0.000 1.097 42 F CA 1.331 59.228 58.000 -0.172 0.000 1.264 42 F CB -1.552 37.260 39.000 -0.313 0.000 1.001 42 F HN -0.064 nan 8.300 nan 0.000 0.479 43 Y N -0.395 119.966 120.300 0.102 0.000 2.263 43 Y HA -0.070 4.479 4.550 -0.002 0.000 0.292 43 Y C 2.462 178.375 175.900 0.022 0.000 1.130 43 Y CA 0.887 58.998 58.100 0.019 0.000 1.179 43 Y CB -1.111 37.345 38.460 -0.007 0.000 0.998 43 Y HN 0.005 nan 8.280 nan 0.000 0.532 44 A N -0.036 122.884 122.820 0.166 0.000 1.898 44 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 44 A C 2.090 179.724 177.584 0.084 0.000 1.181 44 A CA 1.568 53.667 52.037 0.103 0.000 0.620 44 A CB -0.726 18.309 19.000 0.059 0.000 0.819 44 A HN 0.307 nan 8.150 nan 0.000 0.442 45 I N 0.167 120.774 120.570 0.062 0.000 2.202 45 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 45 I C 2.438 178.606 176.117 0.084 0.000 1.091 45 I CA 1.909 63.248 61.300 0.065 0.000 1.368 45 I CB -1.990 36.041 38.000 0.051 0.000 1.058 45 I HN 0.217 nan 8.210 nan 0.000 0.410 46 T N 0.440 115.035 114.554 0.069 0.000 2.867 46 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 46 T C 1.837 176.580 174.700 0.071 0.000 1.057 46 T CA 1.680 63.789 62.100 0.017 0.000 1.136 46 T CB -0.228 68.544 68.868 -0.159 0.000 0.874 46 T HN 0.334 nan 8.240 nan 0.000 0.466 47 T N 1.934 116.576 114.554 0.146 0.000 2.985 47 T HA 0.097 4.446 4.350 -0.001 0.000 0.266 47 T C 1.740 176.563 174.700 0.205 0.000 1.076 47 T CA 0.312 62.571 62.100 0.266 0.000 1.135 47 T CB -0.238 68.768 68.868 0.229 0.000 0.890 47 T HN 0.096 nan 8.240 nan 0.000 0.480 48 L N 1.324 122.636 121.223 0.148 0.000 2.201 48 L HA 0.059 4.399 4.340 -0.001 0.000 0.212 48 L C 2.219 179.177 176.870 0.148 0.000 1.105 48 L CA 1.113 56.028 54.840 0.124 0.000 0.775 48 L CB -0.534 41.581 42.059 0.092 0.000 0.913 48 L HN 0.056 nan 8.230 nan 0.000 0.440 49 V N 0.684 120.697 119.914 0.164 0.000 2.229 49 V HA -0.136 3.983 4.120 -0.001 0.000 0.243 49 V C -0.118 176.109 176.094 0.222 0.000 1.042 49 V CA 1.949 64.356 62.300 0.178 0.000 1.000 49 V CB -1.776 30.135 31.823 0.148 0.000 0.637 49 V HN 0.300 nan 8.190 nan 0.000 0.446 50 P HA -0.227 nan 4.420 nan 0.000 0.215 50 P C 1.724 179.173 177.300 0.249 0.000 1.157 50 P CA 2.463 65.725 63.100 0.270 0.000 0.874 50 P CB -0.289 31.589 31.700 0.295 0.000 0.790 51 A N -0.202 122.741 122.820 0.205 0.000 1.896 51 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 51 A C 2.313 180.038 177.584 0.235 0.000 1.206 51 A CA 2.316 54.463 52.037 0.184 0.000 0.647 51 A CB -1.749 17.328 19.000 0.128 0.000 0.828 51 A HN 0.167 nan 8.150 nan 0.000 0.455 52 I N -0.612 120.073 120.570 0.192 0.000 2.252 52 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 52 I C 2.940 179.176 176.117 0.199 0.000 1.102 52 I CA 0.950 62.350 61.300 0.167 0.000 1.385 52 I CB -0.421 37.672 38.000 0.154 0.000 1.064 52 I HN 0.364 nan 8.210 nan 0.000 0.414 53 A N 0.881 123.854 122.820 0.255 0.000 1.933 53 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 53 A C 2.226 180.044 177.584 0.390 0.000 1.175 53 A CA 1.403 53.632 52.037 0.320 0.000 0.628 53 A CB -0.910 18.310 19.000 0.366 0.000 0.814 53 A HN 0.449 nan 8.150 nan 0.000 0.444 54 F N 1.925 121.987 119.950 0.186 0.000 2.051 54 F HA -0.222 4.304 4.527 -0.001 0.000 0.296 54 F C 2.828 178.706 175.800 0.131 0.000 1.122 54 F CA 2.727 60.814 58.000 0.144 0.000 1.201 54 F CB -0.928 38.126 39.000 0.089 0.000 0.978 54 F HN 0.343 nan 8.300 nan 0.000 0.472 55 T N -0.933 113.658 114.554 0.062 0.000 2.684 55 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 55 T C 1.958 176.576 174.700 -0.136 0.000 1.036 55 T CA 1.826 63.870 62.100 -0.094 0.000 1.148 55 T CB -0.544 68.348 68.868 0.040 0.000 0.863 55 T HN 0.264 nan 8.240 nan 0.000 0.436 56 M N -0.300 119.256 119.600 -0.075 0.000 2.229 56 M HA 0.096 4.576 4.480 -0.001 0.000 0.264 56 M C 2.121 178.286 176.300 -0.225 0.000 1.063 56 M CA 1.179 56.381 55.300 -0.163 0.000 1.114 56 M CB -1.240 31.248 32.600 -0.186 0.000 1.387 56 M HN 0.332 nan 8.290 nan 0.000 0.420 57 Y N 0.241 120.428 120.300 -0.188 0.000 2.314 57 Y HA -0.077 4.472 4.550 -0.001 0.000 0.293 57 Y C 2.364 178.138 175.900 -0.210 0.000 1.129 57 Y CA 1.111 59.103 58.100 -0.180 0.000 1.201 57 Y CB -0.243 38.149 38.460 -0.113 0.000 0.999 57 Y HN 0.107 nan 8.280 nan 0.000 0.541 58 L N -1.421 119.702 121.223 -0.167 0.000 2.072 58 L HA -0.214 4.125 4.340 -0.001 0.000 0.205 58 L C 2.303 179.102 176.870 -0.119 0.000 1.079 58 L CA 1.288 55.992 54.840 -0.227 0.000 0.752 58 L CB -0.327 41.455 42.059 -0.463 0.000 0.906 58 L HN 0.101 nan 8.230 nan 0.000 0.436 59 S N -0.230 115.392 115.700 -0.131 0.000 2.356 59 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 59 S C 1.879 176.493 174.600 0.024 0.000 1.032 59 S CA 1.645 59.802 58.200 -0.072 0.000 1.005 59 S CB -0.197 62.915 63.200 -0.147 0.000 0.867 59 S HN 0.369 nan 8.310 nan 0.000 0.449 60 M N 0.518 120.076 119.600 -0.069 0.000 2.117 60 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 60 M C 2.204 178.526 176.300 0.038 0.000 1.065 60 M CA 1.102 56.378 55.300 -0.040 0.000 1.114 60 M CB -0.500 31.940 32.600 -0.266 0.000 1.361 60 M HN 0.266 nan 8.290 nan 0.000 0.408 61 L N 0.706 121.943 121.223 0.023 0.000 2.127 61 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 61 L C 1.702 178.611 176.870 0.064 0.000 1.089 61 L CA 1.760 56.645 54.840 0.074 0.000 0.757 61 L CB -0.371 41.731 42.059 0.073 0.000 0.899 61 L HN 0.280 nan 8.230 nan 0.000 0.434 62 L N -0.625 120.642 121.223 0.072 0.000 2.612 62 L HA 0.286 4.625 4.340 -0.001 0.000 0.230 62 L C 1.391 178.317 176.870 0.094 0.000 1.140 62 L CA 0.511 55.409 54.840 0.097 0.000 0.896 62 L CB -0.725 41.421 42.059 0.145 0.000 1.065 62 L HN 0.540 nan 8.230 nan 0.000 0.447 63 G N -1.341 107.490 108.800 0.051 0.000 2.157 63 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.239 63 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.239 63 G C -0.094 174.667 174.900 -0.232 0.000 0.982 63 G CA -0.378 44.671 45.100 -0.085 0.000 0.650 63 G HN 0.255 nan 8.290 nan 0.000 0.527 64 Y N -0.667 119.609 120.300 -0.041 0.000 2.618 64 Y HA 0.517 5.066 4.550 -0.001 0.000 0.326 64 Y C 1.667 177.428 175.900 -0.231 0.000 1.168 64 Y CA 0.145 58.184 58.100 -0.101 0.000 1.269 64 Y CB 1.085 39.480 38.460 -0.109 0.000 1.388 64 Y HN 0.936 nan 8.280 nan 0.000 0.528 65 G N 0.580 109.183 108.800 -0.329 0.000 2.225 65 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.267 65 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.267 65 G C -0.913 173.498 174.900 -0.814 0.000 1.024 65 G CA 0.436 44.881 45.100 -1.093 0.000 0.784 65 G HN 0.445 nan 8.290 nan 0.000 0.507 66 L N -0.149 120.858 121.223 -0.359 0.000 2.408 66 L HA 0.935 5.274 4.340 -0.001 0.000 0.268 66 L C -0.250 176.669 176.870 0.081 0.000 0.986 66 L CA 0.018 54.708 54.840 -0.251 0.000 0.820 66 L CB 2.590 44.377 42.059 -0.455 0.000 1.303 66 L HN 0.328 nan 8.230 nan 0.000 0.411 67 T N 4.922 119.547 114.554 0.119 0.000 2.932 67 T HA 0.563 4.912 4.350 -0.001 0.000 0.318 67 T C -1.206 173.500 174.700 0.011 0.000 1.265 67 T CA -0.690 61.481 62.100 0.119 0.000 1.036 67 T CB 0.845 69.830 68.868 0.195 0.000 1.209 67 T HN 0.504 nan 8.240 nan 0.000 0.484 68 M N 4.111 123.693 119.600 -0.030 0.000 2.108 68 M HA 0.444 4.924 4.480 -0.001 0.000 0.354 68 M C -0.564 175.704 176.300 -0.054 0.000 1.229 68 M CA -0.614 54.645 55.300 -0.068 0.000 1.081 68 M CB 0.798 33.346 32.600 -0.086 0.000 1.606 68 M HN 0.329 nan 8.290 nan 0.000 0.467 69 V N 6.723 126.601 119.914 -0.061 0.000 2.459 69 V HA 0.483 4.602 4.120 -0.001 0.000 0.295 69 V C -2.090 173.932 176.094 -0.120 0.000 1.029 69 V CA -1.498 60.796 62.300 -0.010 0.000 0.874 69 V CB 2.049 33.954 31.823 0.137 0.000 0.985 69 V HN 0.631 nan 8.190 nan 0.000 0.438 70 P HA 0.548 nan 4.420 nan 0.000 0.286 70 P C -1.187 176.118 177.300 0.009 0.000 1.269 70 P CA -0.050 62.981 63.100 -0.116 0.000 0.787 70 P CB 0.886 32.559 31.700 -0.044 0.000 0.920 71 F N -1.658 118.214 119.950 -0.130 0.000 2.804 71 F HA 0.481 5.007 4.527 -0.001 0.000 0.320 71 F C 0.337 175.993 175.800 -0.241 0.000 1.135 71 F CA -0.276 57.610 58.000 -0.190 0.000 0.947 71 F CB -0.167 38.643 39.000 -0.317 0.000 1.260 71 F HN 0.562 nan 8.300 nan 0.000 0.447 72 G N 0.485 109.399 108.800 0.189 0.000 2.168 72 G HA2 0.251 4.210 3.960 -0.001 0.000 0.257 72 G HA3 0.251 4.210 3.960 -0.001 0.000 0.257 72 G C 1.625 176.584 174.900 0.098 0.000 0.997 72 G CA 1.369 46.629 45.100 0.267 0.000 0.708 72 G HN 3.012 nan 8.290 nan 0.000 0.520 73 G N -1.873 106.948 108.800 0.036 0.000 2.184 73 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.264 73 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.264 73 G C 0.179 175.038 174.900 -0.068 0.000 0.975 73 G CA 1.308 46.407 45.100 -0.001 0.000 0.642 73 G HN 1.035 nan 8.290 nan 0.000 0.536 74 E N -0.811 119.292 120.200 -0.162 0.000 2.316 74 E HA 0.620 4.969 4.350 -0.001 0.000 0.258 74 E C -0.416 175.995 176.600 -0.316 0.000 0.952 74 E CA -0.965 55.304 56.400 -0.218 0.000 0.818 74 E CB 0.941 30.497 29.700 -0.240 0.000 1.260 74 E HN 0.116 nan 8.360 nan 0.000 0.416 75 Q N 1.173 120.814 119.800 -0.265 0.000 2.506 75 Q HA 0.267 4.606 4.340 -0.001 0.000 0.242 75 Q C -1.496 174.326 176.000 -0.296 0.000 1.060 75 Q CA -0.302 55.348 55.803 -0.255 0.000 0.826 75 Q CB 0.026 28.672 28.738 -0.153 0.000 1.169 75 Q HN 0.286 nan 8.270 nan 0.000 0.521 76 N N 3.873 122.294 118.700 -0.466 0.000 2.514 76 N HA 0.296 5.036 4.740 -0.001 0.000 0.277 76 N C -2.524 172.866 175.510 -0.200 0.000 1.126 76 N CA -1.380 51.437 53.050 -0.388 0.000 0.978 76 N CB 0.714 38.801 38.487 -0.667 0.000 1.106 76 N HN 0.310 nan 8.380 nan 0.000 0.461 77 P HA 0.159 nan 4.420 nan 0.000 0.280 77 P C -0.866 176.370 177.300 -0.106 0.000 1.300 77 P CA 0.029 63.041 63.100 -0.146 0.000 0.785 77 P CB 0.545 32.151 31.700 -0.157 0.000 0.874 78 I N 5.243 125.771 120.570 -0.071 0.000 2.390 78 I HA 0.179 4.348 4.170 -0.001 0.000 0.283 78 I C 0.086 176.234 176.117 0.051 0.000 1.016 78 I CA -1.181 60.149 61.300 0.049 0.000 1.151 78 I CB 0.419 38.508 38.000 0.149 0.000 1.293 78 I HN 0.290 nan 8.210 nan 0.000 0.458 79 Y N 6.414 126.744 120.300 0.050 0.000 2.620 79 Y HA 0.005 4.555 4.550 -0.001 0.000 0.352 79 Y C 1.372 177.239 175.900 -0.056 0.000 1.140 79 Y CA -0.093 57.951 58.100 -0.092 0.000 1.529 79 Y CB 0.193 38.544 38.460 -0.181 0.000 1.321 79 Y HN 0.614 nan 8.280 nan 0.000 0.501 80 W N 0.647 122.027 121.300 0.133 0.000 2.678 80 W HA 0.056 4.715 4.660 -0.001 0.000 0.256 80 W C 1.161 177.730 176.519 0.083 0.000 1.280 80 W CA 0.789 58.263 57.345 0.216 0.000 1.345 80 W CB -0.891 28.654 29.460 0.142 0.000 1.118 80 W HN 0.528 nan 8.180 nan 0.000 0.629 81 A N 2.029 124.535 122.820 -0.523 0.000 2.131 81 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 81 A C 2.173 179.464 177.584 -0.488 0.000 1.158 81 A CA 1.453 53.148 52.037 -0.571 0.000 0.665 81 A CB -0.732 17.882 19.000 -0.644 0.000 0.795 81 A HN 0.359 nan 8.150 nan 0.000 0.460 82 R N -1.687 118.395 120.500 -0.697 0.000 2.081 82 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 82 R C 1.765 177.239 176.300 -1.377 0.000 1.131 82 R CA 1.838 57.147 56.100 -1.318 0.000 0.960 82 R CB -0.471 28.736 30.300 -1.821 0.000 0.856 82 R HN 0.709 nan 8.270 nan 0.000 0.436 83 Y N 0.084 120.082 120.300 -0.503 0.000 2.373 83 Y HA -0.001 4.548 4.550 -0.001 0.000 0.293 83 Y C 2.435 178.277 175.900 -0.097 0.000 1.129 83 Y CA 0.699 58.695 58.100 -0.173 0.000 1.226 83 Y CB -0.368 38.101 38.460 0.015 0.000 1.000 83 Y HN 0.089 nan 8.280 nan 0.000 0.549 84 A N -0.223 122.638 122.820 0.068 0.000 2.015 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 84 A C 2.033 179.694 177.584 0.129 0.000 1.163 84 A CA 1.788 53.908 52.037 0.138 0.000 0.646 84 A CB -0.532 18.583 19.000 0.192 0.000 0.806 84 A HN 0.441 nan 8.150 nan 0.000 0.448 85 D N -1.065 119.295 120.400 -0.066 0.000 2.107 85 D HA -0.144 4.496 4.640 -0.001 0.000 0.204 85 D C 1.713 178.079 176.300 0.110 0.000 0.978 85 D CA 1.072 55.058 54.000 -0.024 0.000 0.852 85 D CB -0.297 40.328 40.800 -0.291 0.000 1.008 85 D HN 0.515 nan 8.370 nan 0.000 0.458 86 W N 1.084 122.334 121.300 -0.084 0.000 2.364 86 W HA -0.097 4.562 4.660 -0.001 0.000 0.281 86 W C 2.290 178.719 176.519 -0.151 0.000 1.219 86 W CA -0.001 57.254 57.345 -0.151 0.000 1.220 86 W CB -1.382 27.931 29.460 -0.246 0.000 1.127 86 W HN 0.130 nan 8.180 nan 0.000 0.556 87 L N -0.578 120.649 121.223 0.007 0.000 2.127 87 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 87 L C 1.891 178.542 176.870 -0.365 0.000 1.089 87 L CA 2.004 56.683 54.840 -0.268 0.000 0.757 87 L CB -0.796 40.933 42.059 -0.551 0.000 0.899 87 L HN -0.192 nan 8.230 nan 0.000 0.434 88 F N -1.878 118.131 119.950 0.098 0.000 2.622 88 F HA 0.096 4.622 4.527 -0.001 0.000 0.288 88 F C 2.431 178.281 175.800 0.084 0.000 1.120 88 F CA 0.856 58.906 58.000 0.082 0.000 1.423 88 F CB -1.168 37.876 39.000 0.074 0.000 1.127 88 F HN 0.104 nan 8.300 nan 0.000 0.588 89 T N -2.882 111.825 114.554 0.255 0.000 2.978 89 T HA -0.101 4.249 4.350 -0.001 0.000 0.262 89 T C 2.011 176.772 174.700 0.101 0.000 1.063 89 T CA 1.491 63.700 62.100 0.182 0.000 1.140 89 T CB -1.033 67.959 68.868 0.207 0.000 0.886 89 T HN 0.297 nan 8.240 nan 0.000 0.470 90 T N 0.861 115.442 114.554 0.044 0.000 2.701 90 T HA 0.039 4.388 4.350 -0.001 0.000 0.263 90 T C -0.130 174.677 174.700 0.178 0.000 1.040 90 T CA 0.946 63.057 62.100 0.018 0.000 1.147 90 T CB -1.689 67.037 68.868 -0.237 0.000 0.865 90 T HN 0.347 nan 8.240 nan 0.000 0.426 91 P HA 0.072 nan 4.420 nan 0.000 0.222 91 P C 1.673 179.049 177.300 0.126 0.000 1.147 91 P CA 0.682 63.863 63.100 0.136 0.000 0.790 91 P CB -0.206 31.558 31.700 0.107 0.000 0.780 92 L N -1.051 120.245 121.223 0.121 0.000 2.109 92 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 92 L C 2.756 179.668 176.870 0.070 0.000 1.086 92 L CA 0.976 55.877 54.840 0.102 0.000 0.760 92 L CB -0.680 41.447 42.059 0.112 0.000 0.910 92 L HN -0.103 nan 8.230 nan 0.000 0.437 93 L N -1.142 120.097 121.223 0.027 0.000 2.156 93 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 93 L C 2.387 179.255 176.870 -0.003 0.000 1.095 93 L CA 0.444 55.202 54.840 -0.136 0.000 0.770 93 L CB -0.280 41.622 42.059 -0.262 0.000 0.914 93 L HN 0.219 nan 8.230 nan 0.000 0.439 94 L N -0.571 120.696 121.223 0.074 0.000 2.093 94 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 94 L C 2.270 179.230 176.870 0.150 0.000 1.085 94 L CA 1.459 56.335 54.840 0.059 0.000 0.755 94 L CB -0.724 41.373 42.059 0.062 0.000 0.904 94 L HN 0.178 nan 8.230 nan 0.000 0.435 95 L N -0.855 120.454 121.223 0.144 0.000 2.093 95 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 95 L C 2.103 179.081 176.870 0.181 0.000 1.085 95 L CA 1.683 56.610 54.840 0.146 0.000 0.755 95 L CB -0.881 41.234 42.059 0.093 0.000 0.904 95 L HN 0.241 nan 8.230 nan 0.000 0.435 96 D N -0.379 120.158 120.400 0.228 0.000 2.104 96 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 96 D C 2.274 178.846 176.300 0.454 0.000 0.994 96 D CA 1.761 55.983 54.000 0.370 0.000 0.830 96 D CB -0.095 41.001 40.800 0.492 0.000 0.959 96 D HN 0.385 nan 8.370 nan 0.000 0.452 97 L N 0.479 121.974 121.223 0.453 0.000 2.056 97 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 97 L C 2.606 179.738 176.870 0.436 0.000 1.078 97 L CA 1.051 56.202 54.840 0.519 0.000 0.749 97 L CB -0.403 42.011 42.059 0.591 0.000 0.901 97 L HN -0.044 nan 8.230 nan 0.000 0.433 98 A N 0.251 123.357 122.820 0.476 0.000 1.908 98 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 98 A C 2.201 179.767 177.584 -0.030 0.000 1.181 98 A CA 1.464 53.626 52.037 0.209 0.000 0.627 98 A CB -0.689 18.479 19.000 0.281 0.000 0.818 98 A HN 0.399 nan 8.150 nan 0.000 0.445 99 L N -1.205 120.052 121.223 0.057 0.000 2.395 99 L HA -0.041 4.299 4.340 -0.001 0.000 0.218 99 L C 2.361 179.303 176.870 0.121 0.000 1.130 99 L CA 0.293 55.126 54.840 -0.012 0.000 0.826 99 L CB -0.353 41.587 42.059 -0.199 0.000 0.941 99 L HN 0.378 nan 8.230 nan 0.000 0.451 100 L N 0.143 121.490 121.223 0.207 0.000 2.095 100 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 100 L C 1.953 178.781 176.870 -0.071 0.000 1.080 100 L CA 1.377 56.318 54.840 0.168 0.000 0.759 100 L CB 0.037 42.191 42.059 0.158 0.000 0.914 100 L HN 0.161 nan 8.230 nan 0.000 0.439 101 V N -3.374 116.377 119.914 -0.272 0.000 3.342 101 V HA 0.304 4.423 4.120 -0.001 0.000 0.322 101 V C 0.600 176.481 176.094 -0.356 0.000 1.370 101 V CA 0.433 62.483 62.300 -0.417 0.000 1.170 101 V CB -0.914 30.449 31.823 -0.767 0.000 1.101 101 V HN 0.588 nan 8.190 nan 0.000 0.442 102 D N 0.403 120.657 120.400 -0.243 0.000 2.870 102 D HA -0.177 4.462 4.640 -0.001 0.000 0.228 102 D C 0.503 176.648 176.300 -0.259 0.000 1.147 102 D CA 0.847 54.730 54.000 -0.195 0.000 0.757 102 D CB -1.117 39.593 40.800 -0.151 0.000 1.091 102 D HN 1.243 nan 8.370 nan 0.000 0.429 103 A N 0.832 123.422 122.820 -0.383 0.000 2.546 103 A HA 0.234 4.553 4.320 -0.001 0.000 0.243 103 A C 0.580 178.047 177.584 -0.196 0.000 1.063 103 A CA 0.537 52.310 52.037 -0.440 0.000 0.757 103 A CB 0.352 18.971 19.000 -0.636 0.000 0.991 103 A HN 0.367 nan 8.150 nan 0.000 0.503 104 D N 1.519 121.837 120.400 -0.137 0.000 2.382 104 D HA -0.001 4.638 4.640 -0.001 0.000 0.240 104 D C 1.188 177.480 176.300 -0.014 0.000 1.146 104 D CA 0.053 54.017 54.000 -0.059 0.000 0.897 104 D CB 0.713 41.492 40.800 -0.035 0.000 1.197 104 D HN 0.787 nan 8.370 nan 0.000 0.432 105 Q N 1.535 121.333 119.800 -0.004 0.000 2.061 105 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 105 Q C 1.917 177.942 176.000 0.041 0.000 0.984 105 Q CA 1.996 57.809 55.803 0.017 0.000 0.846 105 Q CB -0.407 28.337 28.738 0.010 0.000 0.902 105 Q HN 0.706 nan 8.270 nan 0.000 0.421 106 G N -0.523 108.301 108.800 0.040 0.000 2.442 106 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 106 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 106 G C 1.333 176.288 174.900 0.090 0.000 1.141 106 G CA 1.297 46.431 45.100 0.057 0.000 0.763 106 G HN 0.386 nan 8.290 nan 0.000 0.554 107 T N 1.267 115.881 114.554 0.100 0.000 2.701 107 T HA -0.031 4.319 4.350 -0.001 0.000 0.263 107 T C 2.411 177.223 174.700 0.187 0.000 1.040 107 T CA 0.989 63.187 62.100 0.163 0.000 1.147 107 T CB -0.186 68.791 68.868 0.182 0.000 0.865 107 T HN 0.261 nan 8.240 nan 0.000 0.426 108 I N 0.986 121.652 120.570 0.160 0.000 2.194 108 I HA -0.175 3.994 4.170 -0.001 0.000 0.246 108 I C 2.414 178.606 176.117 0.126 0.000 1.093 108 I CA 1.129 62.523 61.300 0.157 0.000 1.355 108 I CB -0.440 37.626 38.000 0.109 0.000 1.046 108 I HN 0.210 nan 8.210 nan 0.000 0.413 109 L N 0.764 122.050 121.223 0.105 0.000 1.994 109 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 109 L C 2.804 179.740 176.870 0.111 0.000 1.071 109 L CA 1.875 56.770 54.840 0.091 0.000 0.745 109 L CB -0.369 41.732 42.059 0.071 0.000 0.892 109 L HN 0.264 nan 8.230 nan 0.000 0.431 110 A N -0.265 122.639 122.820 0.140 0.000 1.933 110 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 110 A C 2.160 179.898 177.584 0.257 0.000 1.175 110 A CA 1.540 53.693 52.037 0.192 0.000 0.628 110 A CB -0.674 18.476 19.000 0.251 0.000 0.814 110 A HN 0.511 nan 8.150 nan 0.000 0.444 111 L N -0.738 120.605 121.223 0.199 0.000 2.072 111 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 111 L C 2.500 179.452 176.870 0.137 0.000 1.079 111 L CA 0.902 55.827 54.840 0.142 0.000 0.752 111 L CB -0.378 41.709 42.059 0.046 0.000 0.906 111 L HN 0.250 nan 8.230 nan 0.000 0.436 112 V N -0.100 119.887 119.914 0.122 0.000 2.427 112 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 112 V C 2.546 178.695 176.094 0.092 0.000 1.051 112 V CA 1.896 64.257 62.300 0.103 0.000 1.048 112 V CB -1.110 30.768 31.823 0.091 0.000 0.666 112 V HN 0.563 nan 8.190 nan 0.000 0.456 113 G N -0.352 108.505 108.800 0.096 0.000 2.404 113 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 113 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 113 G C 1.793 176.738 174.900 0.075 0.000 1.174 113 G CA 0.931 46.074 45.100 0.071 0.000 0.780 113 G HN 0.580 nan 8.290 nan 0.000 0.537 114 A N 0.798 123.696 122.820 0.130 0.000 1.908 114 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 114 A C 2.112 179.771 177.584 0.125 0.000 1.181 114 A CA 2.145 54.274 52.037 0.153 0.000 0.627 114 A CB -0.572 18.666 19.000 0.397 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.445 115 D N -0.437 120.040 120.400 0.130 0.000 2.144 115 D HA -0.096 4.544 4.640 -0.001 0.000 0.199 115 D C 2.048 178.374 176.300 0.044 0.000 0.984 115 D CA 1.475 55.535 54.000 0.101 0.000 0.834 115 D CB -0.348 40.525 40.800 0.122 0.000 0.955 115 D HN 0.365 nan 8.370 nan 0.000 0.465 116 G N 1.037 109.859 108.800 0.036 0.000 2.418 116 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 116 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 116 G C 1.980 176.878 174.900 -0.003 0.000 1.158 116 G CA 0.539 45.640 45.100 0.002 0.000 0.771 116 G HN 0.333 nan 8.290 nan 0.000 0.545 117 I N 0.334 120.911 120.570 0.011 0.000 2.179 117 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 117 I C 2.791 178.909 176.117 0.002 0.000 1.088 117 I CA 1.440 62.744 61.300 0.007 0.000 1.357 117 I CB -0.254 37.752 38.000 0.010 0.000 1.051 117 I HN 0.231 nan 8.210 nan 0.000 0.409 118 M N 0.852 120.455 119.600 0.005 0.000 2.073 118 M HA -0.264 4.215 4.480 -0.001 0.000 0.258 118 M C 2.202 178.494 176.300 -0.012 0.000 1.070 118 M CA 2.124 57.414 55.300 -0.017 0.000 1.103 118 M CB -0.022 32.569 32.600 -0.016 0.000 1.321 118 M HN 0.107 nan 8.290 nan 0.000 0.405 119 I N -0.060 120.517 120.570 0.011 0.000 2.439 119 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 119 I C 2.614 178.733 176.117 0.003 0.000 1.139 119 I CA 1.318 62.668 61.300 0.084 0.000 1.438 119 I CB -2.301 35.758 38.000 0.098 0.000 1.085 119 I HN 0.433 nan 8.210 nan 0.000 0.427 120 G N 1.521 110.294 108.800 -0.045 0.000 2.453 120 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.215 120 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.215 120 G C 1.684 176.480 174.900 -0.175 0.000 1.201 120 G CA 1.730 46.766 45.100 -0.107 0.000 0.784 120 G HN 0.453 nan 8.290 nan 0.000 0.545 121 T N -1.226 113.271 114.554 -0.096 0.000 3.007 121 T HA 0.157 4.506 4.350 -0.001 0.000 0.270 121 T C 2.311 176.959 174.700 -0.086 0.000 1.107 121 T CA 1.450 63.517 62.100 -0.055 0.000 1.118 121 T CB -0.185 68.836 68.868 0.254 0.000 0.889 121 T HN 0.259 nan 8.240 nan 0.000 0.506 122 G N 1.455 110.191 108.800 -0.108 0.000 2.394 122 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.214 122 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.214 122 G C 1.370 176.104 174.900 -0.278 0.000 1.176 122 G CA 0.770 45.801 45.100 -0.114 0.000 0.786 122 G HN 0.465 nan 8.290 nan 0.000 0.533 123 L N 0.921 121.814 121.223 -0.550 0.000 2.072 123 L HA 0.083 4.422 4.340 -0.001 0.000 0.205 123 L C 2.883 179.489 176.870 -0.440 0.000 1.079 123 L CA 1.275 55.616 54.840 -0.833 0.000 0.752 123 L CB -0.583 41.083 42.059 -0.656 0.000 0.906 123 L HN 0.067 nan 8.230 nan 0.000 0.436 124 V N 0.325 119.965 119.914 -0.457 0.000 2.332 124 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 124 V C 2.606 178.419 176.094 -0.467 0.000 1.055 124 V CA 1.924 63.864 62.300 -0.600 0.000 1.038 124 V CB -1.644 29.511 31.823 -1.113 0.000 0.651 124 V HN 0.640 nan 8.190 nan 0.000 0.450 125 G N -0.648 108.002 108.800 -0.249 0.000 2.402 125 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 125 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 125 G C 1.692 176.761 174.900 0.281 0.000 1.162 125 G CA 0.862 46.063 45.100 0.169 0.000 0.777 125 G HN 0.628 nan 8.290 nan 0.000 0.539 126 A N -0.003 123.016 122.820 0.331 0.000 2.121 126 A HA 0.257 4.577 4.320 -0.001 0.000 0.218 126 A C 2.195 179.843 177.584 0.107 0.000 1.154 126 A CA 0.825 53.053 52.037 0.318 0.000 0.679 126 A CB -0.176 19.054 19.000 0.384 0.000 0.795 126 A HN 0.377 nan 8.150 nan 0.000 0.458 127 L N -0.961 120.267 121.223 0.008 0.000 2.590 127 L HA 0.073 4.413 4.340 -0.001 0.000 0.227 127 L C 0.384 177.257 176.870 0.005 0.000 1.099 127 L CA -0.160 54.670 54.840 -0.016 0.000 0.872 127 L CB -0.126 41.866 42.059 -0.112 0.000 1.088 127 L HN 0.089 nan 8.230 nan 0.000 0.479 128 T N 0.630 115.191 114.554 0.013 0.000 2.934 128 T HA -0.021 4.328 4.350 -0.001 0.000 0.306 128 T C 1.124 175.885 174.700 0.103 0.000 1.042 128 T CA 0.387 62.535 62.100 0.080 0.000 1.145 128 T CB 1.167 70.157 68.868 0.202 0.000 0.982 128 T HN 0.188 nan 8.240 nan 0.000 0.544 129 K N 1.222 121.708 120.400 0.143 0.000 2.323 129 K HA 0.127 4.446 4.320 -0.001 0.000 0.197 129 K C 0.323 177.034 176.600 0.185 0.000 1.043 129 K CA 0.196 56.586 56.287 0.171 0.000 0.997 129 K CB 0.496 33.074 32.500 0.130 0.000 0.807 129 K HN 0.327 nan 8.250 nan 0.000 0.497 130 V N 2.902 122.942 119.914 0.211 0.000 2.387 130 V HA -0.049 4.070 4.120 -0.001 0.000 0.260 130 V C 0.855 177.060 176.094 0.184 0.000 1.054 130 V CA -0.198 62.216 62.300 0.191 0.000 0.967 130 V CB 0.040 32.001 31.823 0.230 0.000 1.036 130 V HN 0.196 nan 8.190 nan 0.000 0.481 131 Y N 4.981 125.304 120.300 0.037 0.000 2.002 131 Y HA -0.362 4.187 4.550 -0.001 0.000 0.268 131 Y C 2.764 178.696 175.900 0.055 0.000 1.177 131 Y CA 2.379 60.464 58.100 -0.026 0.000 1.111 131 Y CB -0.685 37.836 38.460 0.102 0.000 0.952 131 Y HN 0.748 nan 8.280 nan 0.000 0.491 132 S N -0.986 114.874 115.700 0.268 0.000 2.400 132 S HA -0.258 4.211 4.470 -0.001 0.000 0.232 132 S C 1.914 176.693 174.600 0.298 0.000 1.025 132 S CA 1.567 59.900 58.200 0.221 0.000 0.993 132 S CB -1.222 61.958 63.200 -0.033 0.000 0.808 132 S HN 0.456 nan 8.310 nan 0.000 0.478 133 Y N 2.336 122.765 120.300 0.216 0.000 2.352 133 Y HA 0.169 4.718 4.550 -0.001 0.000 0.292 133 Y C 2.611 178.654 175.900 0.239 0.000 1.136 133 Y CA 0.102 58.305 58.100 0.171 0.000 1.227 133 Y CB -0.634 37.932 38.460 0.176 0.000 0.991 133 Y HN 0.262 nan 8.280 nan 0.000 0.545 134 R N -1.092 119.614 120.500 0.343 0.000 2.127 134 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 134 R C 1.704 178.147 176.300 0.239 0.000 1.134 134 R CA 1.680 57.917 56.100 0.229 0.000 0.975 134 R CB -0.607 29.599 30.300 -0.156 0.000 0.865 134 R HN 0.249 nan 8.270 nan 0.000 0.447 135 F N -0.467 119.715 119.950 0.387 0.000 2.558 135 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 135 F C 2.139 178.153 175.800 0.356 0.000 1.119 135 F CA 0.386 58.613 58.000 0.377 0.000 1.451 135 F CB -0.176 38.946 39.000 0.203 0.000 1.091 135 F HN -0.221 nan 8.300 nan 0.000 0.563 136 V N -1.371 118.755 119.914 0.353 0.000 2.323 136 V HA -0.271 3.848 4.120 -0.001 0.000 0.244 136 V C 1.972 178.044 176.094 -0.036 0.000 1.041 136 V CA 1.628 63.979 62.300 0.084 0.000 1.025 136 V CB -0.701 31.057 31.823 -0.108 0.000 0.656 136 V HN 0.393 nan 8.190 nan 0.000 0.451 137 W N -1.170 120.203 121.300 0.121 0.000 2.388 137 W HA -0.167 4.492 4.660 -0.001 0.000 0.294 137 W C 2.415 178.904 176.519 -0.049 0.000 1.212 137 W CA 1.016 58.369 57.345 0.013 0.000 1.271 137 W CB -0.511 28.948 29.460 -0.001 0.000 1.126 137 W HN 0.403 nan 8.180 nan 0.000 0.535 138 W N 1.297 122.593 121.300 -0.008 0.000 2.358 138 W HA -0.207 4.452 4.660 -0.001 0.000 0.303 138 W C 2.295 178.758 176.519 -0.093 0.000 1.208 138 W CA 2.821 60.002 57.345 -0.273 0.000 1.274 138 W CB -0.687 28.586 29.460 -0.313 0.000 1.138 138 W HN -0.139 nan 8.180 nan 0.000 0.515 139 A N 0.512 123.315 122.820 -0.027 0.000 1.902 139 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 139 A C 2.045 179.455 177.584 -0.289 0.000 1.181 139 A CA 2.027 53.903 52.037 -0.268 0.000 0.623 139 A CB -0.964 18.063 19.000 0.045 0.000 0.818 139 A HN 0.417 nan 8.150 nan 0.000 0.443 140 I N -0.949 119.524 120.570 -0.162 0.000 2.286 140 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 140 I C 2.806 178.843 176.117 -0.133 0.000 1.104 140 I CA 1.382 62.609 61.300 -0.121 0.000 1.397 140 I CB -0.309 37.660 38.000 -0.053 0.000 1.072 140 I HN 0.410 nan 8.210 nan 0.000 0.417 141 S N 0.355 115.960 115.700 -0.158 0.000 2.368 141 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 141 S C 2.076 176.531 174.600 -0.242 0.000 1.030 141 S CA 2.307 60.403 58.200 -0.173 0.000 0.999 141 S CB -0.339 62.736 63.200 -0.208 0.000 0.844 141 S HN 0.422 nan 8.310 nan 0.000 0.459 142 T N 1.977 116.270 114.554 -0.434 0.000 2.746 142 T HA 0.032 4.381 4.350 -0.001 0.000 0.267 142 T C 2.083 176.652 174.700 -0.219 0.000 1.039 142 T CA 1.293 63.144 62.100 -0.415 0.000 1.142 142 T CB -0.711 67.704 68.868 -0.755 0.000 0.866 142 T HN 0.536 nan 8.240 nan 0.000 0.444 143 A N 1.421 124.120 122.820 -0.202 0.000 1.933 143 A HA 0.139 4.459 4.320 -0.001 0.000 0.218 143 A C 2.622 180.194 177.584 -0.021 0.000 1.175 143 A CA 1.794 53.770 52.037 -0.103 0.000 0.628 143 A CB -1.014 17.922 19.000 -0.108 0.000 0.814 143 A HN 0.510 nan 8.150 nan 0.000 0.444 144 A N -0.660 122.147 122.820 -0.022 0.000 1.930 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 144 A C 2.251 179.913 177.584 0.130 0.000 1.175 144 A CA 1.776 53.848 52.037 0.060 0.000 0.627 144 A CB -0.509 18.507 19.000 0.027 0.000 0.815 144 A HN 0.622 nan 8.150 nan 0.000 0.443 145 M N -0.437 119.201 119.600 0.063 0.000 2.132 145 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 145 M C 1.794 178.161 176.300 0.112 0.000 1.065 145 M CA 1.600 56.966 55.300 0.110 0.000 1.122 145 M CB -0.288 32.353 32.600 0.069 0.000 1.365 145 M HN 0.403 nan 8.290 nan 0.000 0.411 146 L N -0.567 120.703 121.223 0.078 0.000 2.191 146 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 146 L C 2.550 179.500 176.870 0.134 0.000 1.103 146 L CA 1.145 56.035 54.840 0.084 0.000 0.769 146 L CB -1.007 41.080 42.059 0.046 0.000 0.908 146 L HN 0.401 nan 8.230 nan 0.000 0.438 147 Y N 1.050 121.373 120.300 0.039 0.000 2.133 147 Y HA -0.224 4.325 4.550 -0.001 0.000 0.287 147 Y C 2.371 178.333 175.900 0.104 0.000 1.134 147 Y CA 1.341 59.476 58.100 0.058 0.000 1.133 147 Y CB -0.339 38.130 38.460 0.016 0.000 0.987 147 Y HN -0.026 nan 8.280 nan 0.000 0.502 148 I N 0.123 120.586 120.570 -0.179 0.000 2.151 148 I HA -0.370 3.799 4.170 -0.001 0.000 0.243 148 I C 2.426 178.382 176.117 -0.267 0.000 1.080 148 I CA 1.690 62.813 61.300 -0.294 0.000 1.339 148 I CB -0.581 37.386 38.000 -0.055 0.000 1.039 148 I HN 0.288 nan 8.210 nan 0.000 0.409 149 L N -0.803 120.349 121.223 -0.118 0.000 2.131 149 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 149 L C 2.670 179.551 176.870 0.017 0.000 1.092 149 L CA 1.350 56.135 54.840 -0.091 0.000 0.759 149 L CB -0.745 41.301 42.059 -0.021 0.000 0.903 149 L HN 0.254 nan 8.230 nan 0.000 0.435 150 Y N 0.389 120.666 120.300 -0.038 0.000 2.114 150 Y HA -0.235 4.314 4.550 -0.001 0.000 0.284 150 Y C 2.470 178.446 175.900 0.127 0.000 1.143 150 Y CA 1.657 59.830 58.100 0.122 0.000 1.135 150 Y CB -0.300 38.205 38.460 0.075 0.000 0.980 150 Y HN -0.193 nan 8.280 nan 0.000 0.499 151 V N -0.128 119.771 119.914 -0.025 0.000 2.392 151 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 151 V C 2.322 178.339 176.094 -0.129 0.000 1.059 151 V CA 1.810 64.048 62.300 -0.103 0.000 1.051 151 V CB -0.781 30.858 31.823 -0.307 0.000 0.658 151 V HN 0.364 nan 8.190 nan 0.000 0.455 152 L N -1.492 119.581 121.223 -0.250 0.000 2.093 152 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 152 L C 1.999 178.910 176.870 0.068 0.000 1.085 152 L CA 1.890 56.594 54.840 -0.228 0.000 0.755 152 L CB -0.690 41.183 42.059 -0.309 0.000 0.904 152 L HN 0.364 nan 8.230 nan 0.000 0.435 153 F N -1.837 118.033 119.950 -0.133 0.000 2.147 153 F HA -0.137 4.389 4.527 -0.001 0.000 0.291 153 F C 2.061 177.695 175.800 -0.276 0.000 1.093 153 F CA 1.239 59.113 58.000 -0.210 0.000 1.263 153 F CB -0.107 38.717 39.000 -0.293 0.000 1.036 153 F HN -0.037 nan 8.300 nan 0.000 0.481 154 F N 0.098 119.936 119.950 -0.187 0.000 2.179 154 F HA 0.146 4.673 4.527 -0.001 0.000 0.292 154 F C 2.498 178.213 175.800 -0.142 0.000 1.089 154 F CA 1.310 59.148 58.000 -0.270 0.000 1.295 154 F CB -1.219 37.497 39.000 -0.475 0.000 1.041 154 F HN 0.006 nan 8.300 nan 0.000 0.487 155 G N -0.293 108.588 108.800 0.134 0.000 2.547 155 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.214 155 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.214 155 G C 1.492 176.506 174.900 0.189 0.000 1.254 155 G CA 0.473 45.677 45.100 0.173 0.000 0.817 155 G HN 0.133 nan 8.290 nan 0.000 0.551 156 F N 1.750 121.667 119.950 -0.056 0.000 2.115 156 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 156 F C 3.154 178.798 175.800 -0.260 0.000 1.092 156 F CA 1.652 59.538 58.000 -0.191 0.000 1.245 156 F CB -1.052 37.892 39.000 -0.093 0.000 0.995 156 F HN 0.070 nan 8.300 nan 0.000 0.481 157 T N -1.737 112.965 114.554 0.246 0.000 2.881 157 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 157 T C 2.309 176.996 174.700 -0.023 0.000 1.068 157 T CA 1.464 63.690 62.100 0.210 0.000 1.131 157 T CB -0.388 68.442 68.868 -0.063 0.000 0.871 157 T HN 0.254 nan 8.240 nan 0.000 0.479 158 S N 0.223 115.890 115.700 -0.055 0.000 2.406 158 S HA 0.032 4.501 4.470 -0.001 0.000 0.228 158 S C 2.015 176.560 174.600 -0.091 0.000 1.020 158 S CA 0.889 59.051 58.200 -0.064 0.000 0.965 158 S CB -0.085 63.099 63.200 -0.028 0.000 0.798 158 S HN 0.381 nan 8.310 nan 0.000 0.488 159 K N 0.420 120.732 120.400 -0.147 0.000 2.167 159 K HA 0.211 4.530 4.320 -0.001 0.000 0.203 159 K C 1.891 178.365 176.600 -0.211 0.000 1.052 159 K CA 0.734 56.904 56.287 -0.195 0.000 0.956 159 K CB -0.228 32.097 32.500 -0.292 0.000 0.735 159 K HN 0.373 nan 8.250 nan 0.000 0.451 160 A N 1.192 123.860 122.820 -0.254 0.000 2.259 160 A HA -0.106 4.214 4.320 -0.001 0.000 0.212 160 A C 1.256 178.783 177.584 -0.095 0.000 1.178 160 A CA 1.112 53.025 52.037 -0.206 0.000 0.734 160 A CB -0.164 18.727 19.000 -0.182 0.000 0.774 160 A HN 0.201 nan 8.150 nan 0.000 0.481 161 E N -0.127 120.020 120.200 -0.087 0.000 2.385 161 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 161 E C 1.908 178.474 176.600 -0.056 0.000 1.013 161 E CA 1.049 57.414 56.400 -0.058 0.000 0.866 161 E CB -0.221 29.447 29.700 -0.053 0.000 0.832 161 E HN 0.735 nan 8.360 nan 0.000 0.500 162 S N -0.444 115.213 115.700 -0.071 0.000 2.593 162 S HA 0.123 4.593 4.470 -0.001 0.000 0.217 162 S C 1.137 175.704 174.600 -0.056 0.000 0.966 162 S CA -0.088 58.076 58.200 -0.061 0.000 0.914 162 S CB 0.081 63.239 63.200 -0.069 0.000 0.776 162 S HN -0.061 nan 8.310 nan 0.000 0.523 163 M N 1.545 121.109 119.600 -0.060 0.000 2.336 163 M HA 0.515 4.994 4.480 -0.001 0.000 0.256 163 M C 0.646 176.926 176.300 -0.033 0.000 1.176 163 M CA -0.460 54.811 55.300 -0.048 0.000 0.948 163 M CB 0.086 32.652 32.600 -0.056 0.000 1.393 163 M HN 0.053 nan 8.290 nan 0.000 0.528 164 R N 1.329 121.814 120.500 -0.024 0.000 2.543 164 R HA 0.293 4.632 4.340 -0.001 0.000 0.268 164 R C -1.590 174.699 176.300 -0.019 0.000 1.067 164 R CA -1.720 54.368 56.100 -0.020 0.000 1.142 164 R CB -0.366 29.925 30.300 -0.016 0.000 1.110 164 R HN 0.361 nan 8.270 nan 0.000 0.549 165 P HA -0.159 nan 4.420 nan 0.000 0.226 165 P C 0.701 177.991 177.300 -0.017 0.000 1.146 165 P CA 1.127 64.216 63.100 -0.018 0.000 0.773 165 P CB 0.500 32.189 31.700 -0.019 0.000 0.772 166 E N 0.390 120.579 120.200 -0.019 0.000 2.158 166 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 166 E C 1.819 178.407 176.600 -0.019 0.000 0.982 166 E CA 0.800 57.187 56.400 -0.022 0.000 0.823 166 E CB -0.929 28.756 29.700 -0.025 0.000 0.766 166 E HN 0.002 nan 8.360 nan 0.000 0.468 167 V N 0.443 120.348 119.914 -0.014 0.000 2.725 167 V HA 0.061 4.180 4.120 -0.001 0.000 0.247 167 V C 2.227 178.334 176.094 0.022 0.000 1.058 167 V CA 1.286 63.579 62.300 -0.011 0.000 1.080 167 V CB -0.356 31.454 31.823 -0.022 0.000 0.713 167 V HN 0.374 nan 8.190 nan 0.000 0.465 168 A N 0.884 123.714 122.820 0.018 0.000 1.968 168 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 168 A C 2.469 180.093 177.584 0.066 0.000 1.169 168 A CA 1.767 53.836 52.037 0.054 0.000 0.638 168 A CB -0.449 18.559 19.000 0.014 0.000 0.812 168 A HN 0.638 nan 8.150 nan 0.000 0.446 169 S N -1.432 114.279 115.700 0.018 0.000 2.446 169 S HA -0.074 4.396 4.470 -0.001 0.000 0.225 169 S C 1.708 176.293 174.600 -0.025 0.000 1.016 169 S CA 1.502 59.696 58.200 -0.010 0.000 0.943 169 S CB -0.736 62.450 63.200 -0.022 0.000 0.786 169 S HN 0.395 nan 8.310 nan 0.000 0.508 170 T N 1.628 116.173 114.554 -0.015 0.000 2.942 170 T HA 0.148 4.498 4.350 -0.001 0.000 0.265 170 T C 1.196 175.872 174.700 -0.041 0.000 1.062 170 T CA 0.937 63.006 62.100 -0.053 0.000 1.139 170 T CB -0.421 68.403 68.868 -0.074 0.000 0.883 170 T HN 0.471 nan 8.240 nan 0.000 0.468 171 F N 3.315 123.204 119.950 -0.102 0.000 2.163 171 F HA -0.002 4.524 4.527 -0.002 0.000 0.297 171 F C 2.196 177.953 175.800 -0.072 0.000 1.094 171 F CA 1.033 58.987 58.000 -0.077 0.000 1.290 171 F CB -0.299 38.676 39.000 -0.041 0.000 1.017 171 F HN 0.073 nan 8.300 nan 0.000 0.483 172 K N -0.167 120.081 120.400 -0.254 0.000 2.103 172 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 172 K C 1.792 178.215 176.600 -0.294 0.000 1.048 172 K CA 1.956 58.045 56.287 -0.328 0.000 0.930 172 K CB -1.137 31.279 32.500 -0.140 0.000 0.716 172 K HN 0.278 nan 8.250 nan 0.000 0.444 173 V N 2.142 121.926 119.914 -0.216 0.000 2.270 173 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 173 V C 2.426 178.390 176.094 -0.217 0.000 1.043 173 V CA 1.479 63.674 62.300 -0.175 0.000 1.014 173 V CB -0.438 31.302 31.823 -0.137 0.000 0.645 173 V HN 0.286 nan 8.190 nan 0.000 0.447 174 L N -0.282 120.767 121.223 -0.290 0.000 2.131 174 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 174 L C 2.711 179.431 176.870 -0.250 0.000 1.092 174 L CA 1.535 56.184 54.840 -0.318 0.000 0.759 174 L CB -0.593 41.211 42.059 -0.425 0.000 0.903 174 L HN 0.292 nan 8.230 nan 0.000 0.435 175 R N 0.750 120.963 120.500 -0.479 0.000 2.066 175 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 175 R C 1.929 178.076 176.300 -0.255 0.000 1.131 175 R CA 1.761 57.557 56.100 -0.507 0.000 0.955 175 R CB -0.215 29.549 30.300 -0.893 0.000 0.851 175 R HN 0.484 nan 8.270 nan 0.000 0.432 176 N N -0.321 118.255 118.700 -0.207 0.000 2.120 176 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 176 N C 1.790 177.271 175.510 -0.049 0.000 1.024 176 N CA 1.352 54.342 53.050 -0.100 0.000 0.852 176 N CB 0.040 38.476 38.487 -0.085 0.000 1.003 176 N HN 0.024 nan 8.380 nan 0.000 0.424 177 V N 0.918 120.810 119.914 -0.036 0.000 2.427 177 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 177 V C 2.166 178.322 176.094 0.104 0.000 1.051 177 V CA 1.672 64.001 62.300 0.049 0.000 1.048 177 V CB -0.708 31.159 31.823 0.073 0.000 0.666 177 V HN 0.378 nan 8.190 nan 0.000 0.456 178 T N -0.124 114.453 114.554 0.038 0.000 2.821 178 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 178 T C 1.960 176.576 174.700 -0.139 0.000 1.046 178 T CA 1.453 63.498 62.100 -0.091 0.000 1.139 178 T CB -0.105 68.560 68.868 -0.338 0.000 0.871 178 T HN 0.275 nan 8.240 nan 0.000 0.454 179 V N 1.203 121.054 119.914 -0.105 0.000 2.307 179 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 179 V C 2.641 178.767 176.094 0.052 0.000 1.045 179 V CA 1.289 63.558 62.300 -0.052 0.000 1.024 179 V CB -0.596 31.185 31.823 -0.069 0.000 0.651 179 V HN 0.308 nan 8.190 nan 0.000 0.449 180 V N -0.274 119.676 119.914 0.061 0.000 2.307 180 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 180 V C 2.265 178.452 176.094 0.155 0.000 1.045 180 V CA 1.880 64.230 62.300 0.084 0.000 1.024 180 V CB -0.502 31.355 31.823 0.058 0.000 0.651 180 V HN 0.415 nan 8.190 nan 0.000 0.449 181 L N -1.878 119.484 121.223 0.232 0.000 2.027 181 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 181 L C 2.493 179.664 176.870 0.501 0.000 1.074 181 L CA 1.719 56.756 54.840 0.327 0.000 0.745 181 L CB -0.599 41.697 42.059 0.396 0.000 0.898 181 L HN 0.380 nan 8.230 nan 0.000 0.433 182 W N 0.359 121.769 121.300 0.183 0.000 2.363 182 W HA -0.134 4.525 4.660 -0.001 0.000 0.296 182 W C 2.881 179.502 176.519 0.170 0.000 1.212 182 W CA 1.062 58.492 57.345 0.140 0.000 1.260 182 W CB -0.969 28.478 29.460 -0.022 0.000 1.131 182 W HN 0.026 nan 8.180 nan 0.000 0.530 183 S N -0.105 115.797 115.700 0.338 0.000 2.419 183 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 183 S C 1.969 176.690 174.600 0.202 0.000 1.016 183 S CA 1.306 59.634 58.200 0.214 0.000 0.974 183 S CB -0.584 62.696 63.200 0.133 0.000 0.786 183 S HN 0.252 nan 8.310 nan 0.000 0.492 184 A N -0.114 122.824 122.820 0.196 0.000 2.067 184 A HA 0.100 4.419 4.320 -0.001 0.000 0.217 184 A C 1.662 179.310 177.584 0.106 0.000 1.156 184 A CA 0.545 52.643 52.037 0.101 0.000 0.683 184 A CB -0.628 18.369 19.000 -0.005 0.000 0.808 184 A HN 0.491 nan 8.150 nan 0.000 0.455 185 Y N 0.947 121.307 120.300 0.100 0.000 2.128 185 Y HA -0.142 4.407 4.550 -0.001 0.000 0.284 185 Y C 0.031 176.120 175.900 0.315 0.000 1.154 185 Y CA 2.227 60.429 58.100 0.171 0.000 1.149 185 Y CB -1.213 37.229 38.460 -0.029 0.000 0.976 185 Y HN 0.347 nan 8.280 nan 0.000 0.505 186 P HA -0.126 nan 4.420 nan 0.000 0.218 186 P C 1.643 179.357 177.300 0.690 0.000 1.149 186 P CA 1.642 65.096 63.100 0.589 0.000 0.817 186 P CB 0.009 31.922 31.700 0.355 0.000 0.785 187 V N 0.287 120.456 119.914 0.426 0.000 2.379 187 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 187 V C 2.865 179.094 176.094 0.226 0.000 1.044 187 V CA 1.487 63.966 62.300 0.298 0.000 1.036 187 V CB -1.160 30.768 31.823 0.174 0.000 0.664 187 V HN -0.069 nan 8.190 nan 0.000 0.453 188 V N -1.229 118.784 119.914 0.164 0.000 2.407 188 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 188 V C 1.977 178.201 176.094 0.216 0.000 1.055 188 V CA 2.290 64.591 62.300 0.001 0.000 1.049 188 V CB -0.722 30.866 31.823 -0.391 0.000 0.662 188 V HN 0.761 nan 8.190 nan 0.000 0.455 189 W N -0.076 121.400 121.300 0.292 0.000 2.409 189 W HA -0.106 4.553 4.660 -0.001 0.000 0.299 189 W C 2.184 178.804 176.519 0.168 0.000 1.203 189 W CA 1.227 58.800 57.345 0.380 0.000 1.298 189 W CB -0.079 29.712 29.460 0.551 0.000 1.127 189 W HN 0.174 nan 8.180 nan 0.000 0.528 190 L N 1.445 122.962 121.223 0.490 0.000 2.046 190 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 190 L C 2.165 179.111 176.870 0.126 0.000 1.077 190 L CA 2.247 57.181 54.840 0.157 0.000 0.747 190 L CB -0.843 41.157 42.059 -0.098 0.000 0.896 190 L HN 0.275 nan 8.230 nan 0.000 0.432 191 I N -3.620 117.010 120.570 0.100 0.000 3.883 191 I HA 0.367 4.536 4.170 -0.001 0.000 0.326 191 I C 1.093 177.238 176.117 0.047 0.000 1.283 191 I CA 0.115 61.452 61.300 0.062 0.000 1.161 191 I CB -0.806 37.215 38.000 0.034 0.000 1.012 191 I HN 0.118 nan 8.210 nan 0.000 0.421 192 G N 0.775 109.596 108.800 0.034 0.000 2.641 192 G HA2 0.239 4.198 3.960 -0.001 0.000 0.239 192 G HA3 0.239 4.198 3.960 -0.001 0.000 0.239 192 G C 0.513 175.407 174.900 -0.011 0.000 1.402 192 G CA 0.029 45.137 45.100 0.012 0.000 1.046 192 G HN 0.145 nan 8.290 nan 0.000 0.565 193 S N -0.396 115.303 115.700 -0.002 0.000 2.419 193 S HA -0.072 4.398 4.470 -0.001 0.000 0.233 193 S C 1.977 176.542 174.600 -0.059 0.000 1.016 193 S CA 1.482 59.688 58.200 0.010 0.000 0.974 193 S CB -0.102 63.127 63.200 0.048 0.000 0.786 193 S HN 0.566 nan 8.310 nan 0.000 0.492 194 E N 0.519 120.507 120.200 -0.354 0.000 2.371 194 E HA 0.188 4.537 4.350 -0.001 0.000 0.194 194 E C 1.434 177.434 176.600 -1.001 0.000 1.012 194 E CA 0.523 56.432 56.400 -0.818 0.000 0.860 194 E CB -0.033 28.605 29.700 -1.770 0.000 0.811 194 E HN 0.471 nan 8.360 nan 0.000 0.502 195 G N -0.384 108.098 108.800 -0.530 0.000 3.306 195 G HA2 0.379 4.338 3.960 -0.001 0.000 0.202 195 G HA3 0.379 4.338 3.960 -0.001 0.000 0.202 195 G C 0.888 175.964 174.900 0.293 0.000 1.673 195 G CA 0.029 45.021 45.100 -0.179 0.000 0.776 195 G HN 0.143 nan 8.290 nan 0.000 0.740 196 A N -0.392 122.646 122.820 0.364 0.000 2.216 196 A HA 0.389 4.708 4.320 -0.001 0.000 0.214 196 A C 1.974 179.704 177.584 0.242 0.000 1.160 196 A CA 1.575 53.806 52.037 0.324 0.000 0.725 196 A CB -1.041 18.051 19.000 0.152 0.000 0.784 196 A HN 2.220 nan 8.150 nan 0.000 0.472 197 G N -0.477 108.431 108.800 0.181 0.000 2.341 197 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.292 197 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.292 197 G C 0.650 175.604 174.900 0.089 0.000 1.021 197 G CA 0.745 45.920 45.100 0.126 0.000 0.905 197 G HN 0.528 nan 8.290 nan 0.000 0.508 198 I N -1.171 119.443 120.570 0.072 0.000 2.400 198 I HA 0.018 4.187 4.170 -0.001 0.000 0.248 198 I C 1.175 177.310 176.117 0.030 0.000 1.109 198 I CA 0.652 61.980 61.300 0.046 0.000 1.425 198 I CB 0.049 38.069 38.000 0.035 0.000 1.094 198 I HN 0.089 nan 8.210 nan 0.000 0.425 199 V N 4.013 123.941 119.914 0.023 0.000 2.383 199 V HA 0.224 4.343 4.120 -0.001 0.000 0.275 199 V C -1.848 174.260 176.094 0.022 0.000 1.036 199 V CA -1.663 60.642 62.300 0.009 0.000 0.889 199 V CB 0.700 32.512 31.823 -0.018 0.000 0.985 199 V HN 0.085 nan 8.190 nan 0.000 0.459 200 P HA -0.040 nan 4.420 nan 0.000 0.271 200 P C 0.792 178.129 177.300 0.062 0.000 1.233 200 P CA -0.259 62.868 63.100 0.045 0.000 0.795 200 P CB 1.058 32.786 31.700 0.047 0.000 0.936 201 L N 1.753 123.028 121.223 0.087 0.000 2.083 201 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 201 L C 2.232 179.198 176.870 0.161 0.000 1.083 201 L CA 2.045 56.965 54.840 0.134 0.000 0.752 201 L CB -1.565 40.586 42.059 0.153 0.000 0.899 201 L HN 0.450 nan 8.230 nan 0.000 0.433 202 N N 0.188 118.984 118.700 0.160 0.000 2.120 202 N HA -0.246 4.494 4.740 -0.001 0.000 0.188 202 N C 1.921 177.526 175.510 0.159 0.000 1.024 202 N CA 2.357 55.545 53.050 0.229 0.000 0.852 202 N CB -0.826 37.794 38.487 0.222 0.000 1.003 202 N HN 0.505 nan 8.380 nan 0.000 0.424 203 I N 1.438 122.040 120.570 0.052 0.000 2.163 203 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 203 I C 2.795 178.821 176.117 -0.153 0.000 1.081 203 I CA 1.463 62.713 61.300 -0.082 0.000 1.353 203 I CB -0.471 37.492 38.000 -0.061 0.000 1.054 203 I HN 0.267 nan 8.210 nan 0.000 0.407 204 E N 0.996 121.155 120.200 -0.067 0.000 2.114 204 E HA -0.273 4.076 4.350 -0.001 0.000 0.199 204 E C 1.978 178.566 176.600 -0.021 0.000 1.008 204 E CA 2.341 58.688 56.400 -0.087 0.000 0.810 204 E CB -0.052 29.678 29.700 0.050 0.000 0.739 204 E HN 0.407 nan 8.360 nan 0.000 0.456 205 T N 1.437 116.046 114.554 0.091 0.000 2.833 205 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 205 T C 1.744 176.438 174.700 -0.010 0.000 1.054 205 T CA 1.177 63.376 62.100 0.164 0.000 1.135 205 T CB -0.286 68.708 68.868 0.210 0.000 0.869 205 T HN 0.251 nan 8.240 nan 0.000 0.466 206 L N 1.081 122.060 121.223 -0.407 0.000 2.027 206 L HA 0.086 4.426 4.340 -0.001 0.000 0.206 206 L C 2.075 178.682 176.870 -0.437 0.000 1.074 206 L CA 1.626 55.959 54.840 -0.845 0.000 0.745 206 L CB -0.960 40.260 42.059 -1.399 0.000 0.898 206 L HN 0.204 nan 8.230 nan 0.000 0.433 207 L N -1.433 119.571 121.223 -0.365 0.000 2.046 207 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 207 L C 2.466 179.177 176.870 -0.266 0.000 1.077 207 L CA 1.233 55.864 54.840 -0.348 0.000 0.747 207 L CB -0.646 41.146 42.059 -0.446 0.000 0.896 207 L HN 0.228 nan 8.230 nan 0.000 0.432 208 F N 0.222 120.128 119.950 -0.072 0.000 2.186 208 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 208 F C 2.553 178.432 175.800 0.131 0.000 1.090 208 F CA 1.495 59.517 58.000 0.035 0.000 1.307 208 F CB -0.677 38.418 39.000 0.159 0.000 1.019 208 F HN 0.129 nan 8.300 nan 0.000 0.489 209 M N -1.096 118.684 119.600 0.300 0.000 2.159 209 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 209 M C 1.687 178.064 176.300 0.129 0.000 1.063 209 M CA 1.803 57.251 55.300 0.247 0.000 1.110 209 M CB -1.158 31.536 32.600 0.156 0.000 1.374 209 M HN -0.101 nan 8.290 nan 0.000 0.411 210 V N 1.304 121.239 119.914 0.036 0.000 2.343 210 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 210 V C 2.589 178.717 176.094 0.057 0.000 1.051 210 V CA 1.786 64.090 62.300 0.007 0.000 1.036 210 V CB -0.826 30.951 31.823 -0.076 0.000 0.654 210 V HN 0.571 nan 8.190 nan 0.000 0.451 211 L N -0.545 120.705 121.223 0.046 0.000 2.044 211 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 211 L C 2.460 179.494 176.870 0.273 0.000 1.075 211 L CA 1.524 56.406 54.840 0.069 0.000 0.747 211 L CB -0.782 41.116 42.059 -0.268 0.000 0.903 211 L HN 0.329 nan 8.230 nan 0.000 0.435 212 D N 0.053 120.676 120.400 0.372 0.000 2.092 212 D HA -0.176 4.464 4.640 -0.001 0.000 0.193 212 D C 2.261 178.746 176.300 0.307 0.000 0.994 212 D CA 1.540 55.804 54.000 0.440 0.000 0.828 212 D CB -0.127 41.007 40.800 0.556 0.000 0.963 212 D HN 0.121 nan 8.370 nan 0.000 0.450 213 V N 1.001 121.049 119.914 0.224 0.000 2.490 213 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 213 V C 2.537 178.748 176.094 0.194 0.000 1.061 213 V CA 1.444 63.847 62.300 0.172 0.000 1.064 213 V CB -0.350 31.531 31.823 0.097 0.000 0.670 213 V HN 0.104 nan 8.190 nan 0.000 0.461 214 S N 0.283 116.096 115.700 0.188 0.000 2.387 214 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 214 S C 2.071 176.827 174.600 0.260 0.000 1.026 214 S CA 1.201 59.517 58.200 0.192 0.000 0.972 214 S CB -0.289 63.002 63.200 0.152 0.000 0.814 214 S HN 0.634 nan 8.310 nan 0.000 0.477 215 A N 0.721 123.715 122.820 0.290 0.000 2.208 215 A HA 0.131 4.450 4.320 -0.001 0.000 0.209 215 A C 1.869 179.627 177.584 0.291 0.000 1.161 215 A CA 0.750 52.988 52.037 0.335 0.000 0.782 215 A CB -0.006 19.201 19.000 0.346 0.000 0.816 215 A HN 0.359 nan 8.150 nan 0.000 0.477 216 K N -1.322 119.250 120.400 0.288 0.000 2.324 216 K HA 0.157 4.476 4.320 -0.001 0.000 0.222 216 K C 1.668 178.497 176.600 0.382 0.000 1.107 216 K CA 0.836 57.291 56.287 0.280 0.000 0.873 216 K CB -0.032 32.627 32.500 0.266 0.000 1.270 216 K HN 0.135 nan 8.250 nan 0.000 0.456 217 V N 1.230 121.367 119.914 0.372 0.000 2.453 217 V HA -0.100 4.019 4.120 -0.001 0.000 0.247 217 V C 2.235 178.583 176.094 0.424 0.000 1.048 217 V CA 2.182 64.755 62.300 0.455 0.000 1.049 217 V CB -0.680 31.308 31.823 0.274 0.000 0.672 217 V HN 0.540 nan 8.190 nan 0.000 0.457 218 G N -0.979 108.011 108.800 0.316 0.000 2.448 218 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 218 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 218 G C 1.507 176.563 174.900 0.260 0.000 1.135 218 G CA 0.693 45.945 45.100 0.253 0.000 0.784 218 G HN 0.484 nan 8.290 nan 0.000 0.543 219 F N 2.137 122.177 119.950 0.150 0.000 2.149 219 F HA 0.171 4.698 4.527 -0.001 0.000 0.294 219 F C 2.522 178.341 175.800 0.032 0.000 1.095 219 F CA 1.382 59.439 58.000 0.095 0.000 1.276 219 F CB -0.399 38.674 39.000 0.122 0.000 1.023 219 F HN 0.092 nan 8.300 nan 0.000 0.480 220 G N 1.033 110.040 108.800 0.344 0.000 2.421 220 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 220 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 220 G C 1.792 176.590 174.900 -0.171 0.000 1.171 220 G CA 1.162 46.205 45.100 -0.096 0.000 0.775 220 G HN 0.418 nan 8.290 nan 0.000 0.543 221 L N 0.151 121.495 121.223 0.201 0.000 2.012 221 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 221 L C 2.901 179.827 176.870 0.094 0.000 1.073 221 L CA 0.908 55.926 54.840 0.297 0.000 0.748 221 L CB -0.404 41.878 42.059 0.370 0.000 0.891 221 L HN 0.218 nan 8.230 nan 0.000 0.431 222 I N -0.596 119.974 120.570 0.001 0.000 2.179 222 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 222 I C 2.508 178.525 176.117 -0.167 0.000 1.088 222 I CA 1.111 62.360 61.300 -0.084 0.000 1.357 222 I CB -0.263 37.649 38.000 -0.147 0.000 1.051 222 I HN 0.239 nan 8.210 nan 0.000 0.409 223 L N 0.830 121.887 121.223 -0.277 0.000 2.056 223 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 223 L C 2.180 178.858 176.870 -0.320 0.000 1.078 223 L CA 1.834 56.467 54.840 -0.346 0.000 0.749 223 L CB -0.377 41.440 42.059 -0.404 0.000 0.901 223 L HN 0.123 nan 8.230 nan 0.000 0.433 224 L N -0.372 120.685 121.223 -0.277 0.000 2.313 224 L HA -0.030 4.309 4.340 -0.001 0.000 0.214 224 L C 2.655 179.523 176.870 -0.005 0.000 1.119 224 L CA 0.958 55.636 54.840 -0.269 0.000 0.809 224 L CB -0.558 41.351 42.059 -0.249 0.000 0.933 224 L HN 0.403 nan 8.230 nan 0.000 0.449 225 R N 0.550 121.075 120.500 0.041 0.000 2.161 225 R HA 0.028 4.367 4.340 -0.001 0.000 0.213 225 R C 1.343 177.691 176.300 0.079 0.000 1.055 225 R CA 0.538 56.706 56.100 0.113 0.000 0.996 225 R CB -0.366 30.006 30.300 0.120 0.000 0.901 225 R HN 0.276 nan 8.270 nan 0.000 0.456 226 S N 1.368 117.074 115.700 0.010 0.000 2.596 226 S HA 0.056 4.525 4.470 -0.001 0.000 0.260 226 S C 0.883 175.534 174.600 0.085 0.000 1.336 226 S CA -0.621 57.579 58.200 -0.000 0.000 0.993 226 S CB 1.064 64.221 63.200 -0.073 0.000 0.923 226 S HN 0.525 nan 8.310 nan 0.000 0.567 227 R N -0.030 120.501 120.500 0.053 0.000 2.362 227 R HA 0.311 4.651 4.340 -0.001 0.000 0.227 227 R C 1.244 177.656 176.300 0.187 0.000 0.905 227 R CA 0.612 56.764 56.100 0.087 0.000 1.067 227 R CB -1.064 29.127 30.300 -0.181 0.000 1.078 227 R HN 0.681 nan 8.270 nan 0.000 0.516 228 A N 2.067 124.922 122.820 0.059 0.000 2.206 228 A HA 0.082 4.402 4.320 -0.001 0.000 0.211 228 A C 1.931 179.479 177.584 -0.061 0.000 1.158 228 A CA 0.383 52.419 52.037 -0.002 0.000 0.761 228 A CB -0.505 18.451 19.000 -0.073 0.000 0.801 228 A HN 0.505 nan 8.150 nan 0.000 0.473 229 I N -5.309 115.213 120.570 -0.079 0.000 3.684 229 I HA 0.231 4.400 4.170 -0.001 0.000 0.304 229 I C -0.236 175.825 176.117 -0.092 0.000 1.278 229 I CA 0.028 61.112 61.300 -0.360 0.000 1.272 229 I CB -0.173 37.466 38.000 -0.602 0.000 1.029 229 I HN 0.080 nan 8.210 nan 0.000 0.458 230 F N 3.503 123.450 119.950 -0.006 0.000 2.560 230 F HA 0.582 5.109 4.527 -0.000 0.000 0.338 230 F C 1.681 177.511 175.800 0.050 0.000 1.201 230 F CA -0.809 57.221 58.000 0.049 0.000 1.291 230 F CB -0.468 38.550 39.000 0.030 0.000 1.627 230 F HN 0.110 nan 8.300 nan 0.000 0.588 231 G N 0.000 108.912 108.800 0.187 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.183 45.100 0.138 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925