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 1vgo_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLLNDGRPET LWLGIGTLLM LIGTFYFIAR GWGVTDKEAR EYYAITILVP DATA SEQUENCE GIASAAYLAM FFGIGVTEVE LASGTVLDIY YARYADWLFT TPLLLLDLAL DATA SEQUENCE LAKVDRVTIG TLIGVDALMI VTGLIGALSK TPLARYTWWL FSTIAFLFVL DATA SEQUENCE YYLLTSLRSA AAKRSEEVRS TFNTLTALVA VLWTAYPILW IVGTEGAGVV DATA SEQUENCE GLGIETLAFM VLDVTAKVGF GFVLLRSRAI LGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.262 176.300 -0.063 0.000 2.045 5 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 5 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 6 L N 0.546 121.732 121.223 -0.062 0.000 1.978 6 L HA -0.207 4.132 4.340 -0.001 0.000 0.218 6 L C 1.795 178.652 176.870 -0.022 0.000 1.075 6 L CA 1.246 56.081 54.840 -0.008 0.000 0.767 6 L CB -0.373 41.747 42.059 0.102 0.000 0.890 6 L HN 0.341 nan 8.230 nan 0.000 0.434 7 L N -0.199 120.956 121.223 -0.113 0.000 2.622 7 L HA -0.024 4.315 4.340 -0.001 0.000 0.233 7 L C 0.806 177.645 176.870 -0.052 0.000 1.156 7 L CA 0.526 55.308 54.840 -0.096 0.000 0.866 7 L CB -1.454 40.486 42.059 -0.199 0.000 0.980 7 L HN 0.363 nan 8.230 nan 0.000 0.448 8 N N 1.045 119.717 118.700 -0.047 0.000 2.708 8 N HA -0.242 4.498 4.740 -0.001 0.000 0.251 8 N C -0.261 175.229 175.510 -0.033 0.000 1.017 8 N CA 0.932 53.962 53.050 -0.033 0.000 0.742 8 N CB -0.684 37.793 38.487 -0.017 0.000 0.943 8 N HN 0.585 nan 8.380 nan 0.000 0.539 9 D N -1.330 119.042 120.400 -0.046 0.000 2.670 9 D HA 0.340 4.979 4.640 -0.001 0.000 0.255 9 D C 1.156 177.434 176.300 -0.036 0.000 1.286 9 D CA 0.038 54.014 54.000 -0.040 0.000 0.830 9 D CB -0.263 40.509 40.800 -0.047 0.000 1.065 9 D HN 0.399 nan 8.370 nan 0.000 0.486 10 G N 1.871 110.653 108.800 -0.031 0.000 2.179 10 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 10 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 10 G C 0.044 174.933 174.900 -0.019 0.000 1.010 10 G CA 0.121 45.207 45.100 -0.023 0.000 0.736 10 G HN 0.684 nan 8.290 nan 0.000 0.513 11 R N -1.315 119.169 120.500 -0.025 0.000 2.797 11 R HA 0.415 4.755 4.340 -0.001 0.000 0.274 11 R C -2.252 174.031 176.300 -0.027 0.000 1.652 11 R CA -1.427 54.668 56.100 -0.009 0.000 1.175 11 R CB 1.835 32.139 30.300 0.006 0.000 1.283 11 R HN 0.116 nan 8.270 nan 0.000 0.513 12 P HA -0.175 nan 4.420 nan 0.000 0.233 12 P C 0.672 177.918 177.300 -0.091 0.000 1.167 12 P CA 0.894 63.958 63.100 -0.061 0.000 0.770 12 P CB 0.402 32.081 31.700 -0.035 0.000 0.837 13 E N 0.910 121.124 120.200 0.023 0.000 2.409 13 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 13 E C 1.307 177.931 176.600 0.039 0.000 1.024 13 E CA 1.488 57.967 56.400 0.133 0.000 0.861 13 E CB -1.486 28.352 29.700 0.231 0.000 0.788 13 E HN 0.290 nan 8.360 nan 0.000 0.521 14 T N -0.387 114.143 114.554 -0.039 0.000 2.929 14 T HA -0.112 4.237 4.350 -0.001 0.000 0.271 14 T C 1.891 176.632 174.700 0.068 0.000 1.085 14 T CA 0.734 62.822 62.100 -0.020 0.000 1.125 14 T CB -0.331 68.402 68.868 -0.224 0.000 0.874 14 T HN 0.165 nan 8.240 nan 0.000 0.494 15 L N -0.762 120.349 121.223 -0.187 0.000 2.131 15 L HA 0.061 4.400 4.340 -0.001 0.000 0.210 15 L C 1.879 178.554 176.870 -0.325 0.000 1.092 15 L CA 1.653 56.271 54.840 -0.369 0.000 0.759 15 L CB -0.761 40.847 42.059 -0.751 0.000 0.903 15 L HN 0.487 nan 8.230 nan 0.000 0.435 16 W N -0.482 120.875 121.300 0.095 0.000 2.576 16 W HA 0.013 4.673 4.660 -0.001 0.000 0.270 16 W C 2.369 178.978 176.519 0.149 0.000 1.255 16 W CA -0.277 57.125 57.345 0.095 0.000 1.314 16 W CB -0.135 29.377 29.460 0.088 0.000 1.101 16 W HN -0.004 nan 8.180 nan 0.000 0.595 17 L N 0.040 121.475 121.223 0.354 0.000 2.240 17 L HA 0.099 4.438 4.340 -0.001 0.000 0.211 17 L C 2.573 179.610 176.870 0.278 0.000 1.106 17 L CA 1.187 56.243 54.840 0.360 0.000 0.793 17 L CB -1.085 41.087 42.059 0.188 0.000 0.927 17 L HN 0.115 nan 8.230 nan 0.000 0.446 18 G N 0.332 109.216 108.800 0.140 0.000 2.396 18 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.214 18 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.214 18 G C 1.592 176.413 174.900 -0.132 0.000 1.166 18 G CA 0.279 45.231 45.100 -0.247 0.000 0.793 18 G HN 0.216 nan 8.290 nan 0.000 0.533 19 I N 1.379 121.946 120.570 -0.005 0.000 2.286 19 I HA -0.093 4.076 4.170 -0.001 0.000 0.248 19 I C 3.013 179.112 176.117 -0.029 0.000 1.115 19 I CA 1.003 62.308 61.300 0.009 0.000 1.392 19 I CB -0.339 37.732 38.000 0.119 0.000 1.065 19 I HN 0.253 nan 8.210 nan 0.000 0.418 20 G N 0.175 108.967 108.800 -0.012 0.000 2.422 20 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 20 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 20 G C 1.640 176.323 174.900 -0.361 0.000 1.140 20 G CA 1.209 46.135 45.100 -0.290 0.000 0.775 20 G HN 0.283 nan 8.290 nan 0.000 0.545 21 T N 1.587 116.065 114.554 -0.126 0.000 2.708 21 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 21 T C 2.295 176.932 174.700 -0.105 0.000 1.037 21 T CA 0.690 62.740 62.100 -0.083 0.000 1.146 21 T CB -0.138 68.666 68.868 -0.107 0.000 0.865 21 T HN -0.004 nan 8.240 nan 0.000 0.435 22 L N 0.810 121.967 121.223 -0.110 0.000 2.017 22 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 22 L C 2.426 179.255 176.870 -0.068 0.000 1.073 22 L CA 1.552 56.347 54.840 -0.076 0.000 0.745 22 L CB -1.441 40.572 42.059 -0.078 0.000 0.894 22 L HN 0.318 nan 8.230 nan 0.000 0.432 23 L N -1.839 119.326 121.223 -0.098 0.000 2.131 23 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 23 L C 2.477 179.275 176.870 -0.119 0.000 1.092 23 L CA 0.739 55.516 54.840 -0.104 0.000 0.759 23 L CB -0.433 41.559 42.059 -0.110 0.000 0.903 23 L HN 0.245 nan 8.230 nan 0.000 0.435 24 M N -0.329 119.183 119.600 -0.147 0.000 2.200 24 M HA -0.110 4.369 4.480 -0.001 0.000 0.265 24 M C 2.086 178.330 176.300 -0.093 0.000 1.066 24 M CA 1.723 56.944 55.300 -0.131 0.000 1.127 24 M CB -0.387 32.112 32.600 -0.169 0.000 1.379 24 M HN 0.076 nan 8.290 nan 0.000 0.420 25 L N -1.267 119.923 121.223 -0.056 0.000 2.027 25 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 25 L C 2.251 179.174 176.870 0.088 0.000 1.074 25 L CA 1.026 55.867 54.840 0.001 0.000 0.745 25 L CB -0.596 41.515 42.059 0.088 0.000 0.898 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 I N -0.128 120.484 120.570 0.069 0.000 2.163 26 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 26 I C 2.601 178.724 176.117 0.010 0.000 1.085 26 I CA 1.602 62.953 61.300 0.085 0.000 1.347 26 I CB -0.872 37.125 38.000 -0.005 0.000 1.044 26 I HN 0.302 nan 8.210 nan 0.000 0.408 27 G N 0.092 108.806 108.800 -0.144 0.000 2.422 27 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 27 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 27 G C 1.629 176.222 174.900 -0.511 0.000 1.146 27 G CA 1.337 46.201 45.100 -0.394 0.000 0.769 27 G HN 0.308 nan 8.290 nan 0.000 0.547 28 T N 0.738 115.140 114.554 -0.253 0.000 2.788 28 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 28 T C 2.020 176.642 174.700 -0.130 0.000 1.044 28 T CA 0.875 62.867 62.100 -0.180 0.000 1.139 28 T CB -0.310 68.404 68.868 -0.256 0.000 0.867 28 T HN 0.301 nan 8.240 nan 0.000 0.454 29 F N -0.235 119.730 119.950 0.026 0.000 2.293 29 F HA 0.055 4.582 4.527 -0.001 0.000 0.297 29 F C 2.225 178.101 175.800 0.127 0.000 1.089 29 F CA 0.501 58.543 58.000 0.070 0.000 1.377 29 F CB -0.278 38.745 39.000 0.040 0.000 1.051 29 F HN 0.119 nan 8.300 nan 0.000 0.511 30 Y N -0.069 120.323 120.300 0.154 0.000 2.242 30 Y HA -0.219 4.331 4.550 -0.000 0.000 0.291 30 Y C 1.929 178.048 175.900 0.366 0.000 1.137 30 Y CA 1.220 59.423 58.100 0.172 0.000 1.181 30 Y CB -0.862 37.625 38.460 0.046 0.000 0.989 30 Y HN 0.053 nan 8.280 nan 0.000 0.527 31 F N -0.525 119.536 119.950 0.186 0.000 2.186 31 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 31 F C 2.202 178.123 175.800 0.202 0.000 1.090 31 F CA 0.811 58.912 58.000 0.169 0.000 1.307 31 F CB -0.212 38.925 39.000 0.228 0.000 1.019 31 F HN 0.049 nan 8.300 nan 0.000 0.489 32 I N 0.161 120.948 120.570 0.362 0.000 2.202 32 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 32 I C 2.754 179.014 176.117 0.238 0.000 1.091 32 I CA 1.078 62.550 61.300 0.287 0.000 1.368 32 I CB -0.683 37.457 38.000 0.234 0.000 1.058 32 I HN 0.039 nan 8.210 nan 0.000 0.410 33 A N 0.859 123.796 122.820 0.195 0.000 1.908 33 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 33 A C 2.443 180.073 177.584 0.077 0.000 1.181 33 A CA 2.035 54.152 52.037 0.134 0.000 0.627 33 A CB -0.697 18.377 19.000 0.123 0.000 0.818 33 A HN 0.415 nan 8.150 nan 0.000 0.445 34 R N -0.806 119.687 120.500 -0.011 0.000 2.193 34 R HA -0.009 4.330 4.340 -0.001 0.000 0.213 34 R C 1.802 177.996 176.300 -0.176 0.000 1.055 34 R CA 1.183 57.244 56.100 -0.064 0.000 0.995 34 R CB -0.317 29.887 30.300 -0.160 0.000 0.893 34 R HN 0.441 nan 8.270 nan 0.000 0.459 35 G N -0.552 108.088 108.800 -0.268 0.000 2.921 35 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.213 35 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.213 35 G C 1.051 175.743 174.900 -0.346 0.000 1.143 35 G CA -0.401 44.183 45.100 -0.860 0.000 0.764 35 G HN 0.381 nan 8.290 nan 0.000 0.542 36 W N 1.940 123.118 121.300 -0.203 0.000 2.342 36 W HA -0.072 4.588 4.660 0.000 0.000 0.297 36 W C 1.720 178.173 176.519 -0.109 0.000 1.213 36 W CA 1.448 58.728 57.345 -0.108 0.000 1.251 36 W CB -0.120 29.318 29.460 -0.038 0.000 1.136 36 W HN 0.200 nan 8.180 nan 0.000 0.526 37 G N 0.428 109.154 108.800 -0.124 0.000 3.088 37 G HA2 0.150 4.110 3.960 -0.001 0.000 0.217 37 G HA3 0.150 4.110 3.960 -0.001 0.000 0.217 37 G C -0.180 174.603 174.900 -0.195 0.000 1.159 37 G CA -0.300 44.697 45.100 -0.172 0.000 0.760 37 G HN -0.054 nan 8.290 nan 0.000 0.550 38 V N 1.894 121.657 119.914 -0.251 0.000 2.521 38 V HA 0.193 4.313 4.120 -0.001 0.000 0.286 38 V C 1.706 177.689 176.094 -0.186 0.000 1.034 38 V CA 1.058 63.232 62.300 -0.211 0.000 1.045 38 V CB 1.192 32.837 31.823 -0.297 0.000 0.974 38 V HN 0.413 nan 8.190 nan 0.000 0.480 39 T N -0.103 114.378 114.554 -0.121 0.000 3.022 39 T HA 0.056 4.405 4.350 -0.001 0.000 0.250 39 T C 0.569 175.231 174.700 -0.063 0.000 1.060 39 T CA -0.007 62.030 62.100 -0.105 0.000 1.013 39 T CB -0.260 68.556 68.868 -0.085 0.000 0.982 39 T HN 0.606 nan 8.240 nan 0.000 0.508 40 D N 2.070 122.447 120.400 -0.038 0.000 2.426 40 D HA 0.075 4.715 4.640 -0.001 0.000 0.261 40 D C 1.369 177.674 176.300 0.009 0.000 1.245 40 D CA 0.110 54.109 54.000 -0.002 0.000 0.917 40 D CB 0.731 41.547 40.800 0.026 0.000 1.123 40 D HN 0.321 nan 8.370 nan 0.000 0.508 41 K N 3.250 123.650 120.400 0.001 0.000 2.001 41 K HA -0.266 4.053 4.320 -0.001 0.000 0.214 41 K C 1.545 178.165 176.600 0.033 0.000 1.050 41 K CA 1.354 57.642 56.287 0.002 0.000 0.934 41 K CB 0.059 32.556 32.500 -0.006 0.000 0.718 41 K HN 0.533 nan 8.250 nan 0.000 0.443 42 E N -0.374 119.859 120.200 0.054 0.000 2.160 42 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 42 E C 1.818 178.539 176.600 0.203 0.000 0.991 42 E CA 1.086 57.540 56.400 0.091 0.000 0.810 42 E CB -0.077 29.691 29.700 0.112 0.000 0.742 42 E HN 0.501 nan 8.360 nan 0.000 0.466 43 A N 0.947 123.895 122.820 0.213 0.000 1.969 43 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 43 A C 2.015 179.822 177.584 0.371 0.000 1.169 43 A CA 0.834 53.061 52.037 0.317 0.000 0.635 43 A CB -0.272 18.859 19.000 0.219 0.000 0.810 43 A HN 0.111 nan 8.150 nan 0.000 0.445 44 R N -0.648 119.968 120.500 0.193 0.000 2.189 44 R HA -0.090 4.249 4.340 -0.001 0.000 0.223 44 R C 2.071 178.462 176.300 0.152 0.000 1.092 44 R CA 1.231 57.415 56.100 0.139 0.000 0.989 44 R CB -0.125 30.179 30.300 0.006 0.000 0.876 44 R HN 0.761 nan 8.270 nan 0.000 0.457 45 E N -0.052 120.208 120.200 0.098 0.000 2.076 45 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 45 E C 1.284 177.887 176.600 0.005 0.000 0.979 45 E CA 0.877 57.277 56.400 -0.000 0.000 0.807 45 E CB 0.045 29.675 29.700 -0.118 0.000 0.761 45 E HN 0.296 nan 8.360 nan 0.000 0.454 46 Y N -0.585 119.753 120.300 0.065 0.000 2.181 46 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 46 Y C 2.055 177.937 175.900 -0.030 0.000 1.146 46 Y CA 1.607 59.707 58.100 -0.000 0.000 1.164 46 Y CB -0.518 37.901 38.460 -0.069 0.000 0.982 46 Y HN 0.183 nan 8.280 nan 0.000 0.515 47 Y N -0.884 119.499 120.300 0.138 0.000 2.145 47 Y HA -0.290 4.260 4.550 -0.001 0.000 0.286 47 Y C 2.564 178.511 175.900 0.079 0.000 1.145 47 Y CA 1.274 59.413 58.100 0.065 0.000 1.148 47 Y CB -0.818 37.673 38.460 0.051 0.000 0.981 47 Y HN 0.098 nan 8.280 nan 0.000 0.507 48 A N 0.193 123.151 122.820 0.229 0.000 1.883 48 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 48 A C 2.235 179.895 177.584 0.128 0.000 1.186 48 A CA 2.000 54.132 52.037 0.158 0.000 0.624 48 A CB -1.107 17.957 19.000 0.106 0.000 0.822 48 A HN 0.496 nan 8.150 nan 0.000 0.444 49 I N -0.433 120.199 120.570 0.103 0.000 2.226 49 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 49 I C 2.516 178.705 176.117 0.120 0.000 1.100 49 I CA 1.817 63.174 61.300 0.095 0.000 1.374 49 I CB -0.591 37.451 38.000 0.070 0.000 1.057 49 I HN 0.288 nan 8.210 nan 0.000 0.413 50 T N 0.956 115.578 114.554 0.113 0.000 2.857 50 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 50 T C 1.931 176.752 174.700 0.203 0.000 1.048 50 T CA 1.024 63.190 62.100 0.110 0.000 1.139 50 T CB -0.218 68.614 68.868 -0.061 0.000 0.874 50 T HN 0.229 nan 8.240 nan 0.000 0.455 51 I N 1.016 121.720 120.570 0.224 0.000 2.264 51 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 51 I C 2.016 178.255 176.117 0.204 0.000 1.111 51 I CA 1.226 62.705 61.300 0.298 0.000 1.382 51 I CB -0.387 37.766 38.000 0.253 0.000 1.060 51 I HN 0.209 nan 8.210 nan 0.000 0.418 52 L N -0.350 120.967 121.223 0.157 0.000 2.376 52 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 52 L C 2.318 179.266 176.870 0.131 0.000 1.133 52 L CA 0.313 55.223 54.840 0.118 0.000 0.816 52 L CB -0.405 41.715 42.059 0.102 0.000 0.933 52 L HN 0.092 nan 8.230 nan 0.000 0.449 53 V N 0.802 120.815 119.914 0.166 0.000 2.231 53 V HA -0.118 4.002 4.120 -0.001 0.000 0.240 53 V C -0.177 176.010 176.094 0.156 0.000 1.039 53 V CA 1.834 64.232 62.300 0.164 0.000 0.998 53 V CB -1.654 30.274 31.823 0.176 0.000 0.639 53 V HN 0.346 nan 8.190 nan 0.000 0.451 54 P HA -0.080 nan 4.420 nan 0.000 0.223 54 P C 1.661 178.992 177.300 0.051 0.000 1.151 54 P CA 1.840 65.002 63.100 0.103 0.000 0.787 54 P CB -0.207 31.543 31.700 0.082 0.000 0.788 55 G N 1.021 109.854 108.800 0.055 0.000 2.433 55 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 55 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 55 G C 1.658 176.576 174.900 0.029 0.000 1.186 55 G CA 0.494 45.597 45.100 0.005 0.000 0.779 55 G HN 0.227 nan 8.290 nan 0.000 0.543 56 I N 1.425 122.031 120.570 0.060 0.000 2.361 56 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 56 I C 3.237 179.412 176.117 0.097 0.000 1.133 56 I CA 0.833 62.173 61.300 0.066 0.000 1.413 56 I CB -0.147 37.905 38.000 0.087 0.000 1.073 56 I HN 0.252 nan 8.210 nan 0.000 0.424 57 A N 0.055 122.949 122.820 0.123 0.000 1.930 57 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 57 A C 2.488 180.189 177.584 0.195 0.000 1.175 57 A CA 1.915 54.063 52.037 0.186 0.000 0.627 57 A CB -0.628 18.478 19.000 0.177 0.000 0.815 57 A HN 0.349 nan 8.150 nan 0.000 0.443 58 S N -0.056 115.698 115.700 0.091 0.000 2.359 58 S HA -0.153 4.317 4.470 -0.001 0.000 0.223 58 S C 2.348 177.011 174.600 0.105 0.000 1.039 58 S CA 1.487 59.725 58.200 0.064 0.000 1.042 58 S CB -0.545 62.658 63.200 0.004 0.000 0.915 58 S HN 0.822 nan 8.310 nan 0.000 0.439 59 A N 1.453 124.323 122.820 0.083 0.000 1.877 59 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 59 A C 2.370 180.010 177.584 0.093 0.000 1.186 59 A CA 1.867 53.953 52.037 0.081 0.000 0.620 59 A CB -1.171 17.861 19.000 0.054 0.000 0.822 59 A HN 0.541 nan 8.150 nan 0.000 0.443 60 A N -1.866 121.009 122.820 0.092 0.000 1.933 60 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 60 A C 2.083 179.664 177.584 -0.004 0.000 1.175 60 A CA 1.586 53.646 52.037 0.039 0.000 0.628 60 A CB -0.743 18.266 19.000 0.015 0.000 0.814 60 A HN 0.587 nan 8.150 nan 0.000 0.444 61 Y N -1.264 119.021 120.300 -0.025 0.000 2.373 61 Y HA -0.036 4.514 4.550 -0.001 0.000 0.293 61 Y C 2.103 177.988 175.900 -0.025 0.000 1.129 61 Y CA 1.206 59.282 58.100 -0.040 0.000 1.226 61 Y CB -0.048 38.392 38.460 -0.033 0.000 1.000 61 Y HN 0.341 nan 8.280 nan 0.000 0.549 62 L N -0.421 120.873 121.223 0.119 0.000 2.095 62 L HA -0.014 4.325 4.340 -0.001 0.000 0.204 62 L C 2.364 179.312 176.870 0.130 0.000 1.080 62 L CA 1.800 56.681 54.840 0.067 0.000 0.759 62 L CB -1.018 41.108 42.059 0.112 0.000 0.914 62 L HN 0.095 nan 8.230 nan 0.000 0.439 63 A N -0.452 122.454 122.820 0.144 0.000 1.883 63 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 63 A C 2.266 179.937 177.584 0.145 0.000 1.186 63 A CA 2.266 54.408 52.037 0.176 0.000 0.624 63 A CB -0.599 18.474 19.000 0.123 0.000 0.822 63 A HN 0.509 nan 8.150 nan 0.000 0.444 64 M N -2.085 117.530 119.600 0.025 0.000 2.213 64 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 64 M C 2.091 178.380 176.300 -0.018 0.000 1.062 64 M CA 1.437 56.704 55.300 -0.056 0.000 1.105 64 M CB -0.432 31.886 32.600 -0.471 0.000 1.385 64 M HN 0.537 nan 8.290 nan 0.000 0.417 65 F N 0.764 120.606 119.950 -0.182 0.000 2.102 65 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 65 F C 1.373 177.049 175.800 -0.207 0.000 1.105 65 F CA 1.542 59.381 58.000 -0.269 0.000 1.239 65 F CB -0.206 38.501 39.000 -0.489 0.000 0.991 65 F HN -0.051 nan 8.300 nan 0.000 0.474 66 F N 1.134 121.132 119.950 0.080 0.000 2.725 66 F HA 0.297 4.824 4.527 -0.001 0.000 0.303 66 F C 1.804 177.600 175.800 -0.008 0.000 1.167 66 F CA 0.136 58.129 58.000 -0.011 0.000 1.403 66 F CB -0.881 38.180 39.000 0.101 0.000 1.077 66 F HN 0.155 nan 8.300 nan 0.000 0.537 67 G N 1.207 110.098 108.800 0.151 0.000 2.258 67 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.274 67 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.274 67 G C 0.383 175.366 174.900 0.139 0.000 1.021 67 G CA 0.043 45.236 45.100 0.156 0.000 0.798 67 G HN 0.392 nan 8.290 nan 0.000 0.507 68 I N -0.120 120.558 120.570 0.180 0.000 2.581 68 I HA 0.427 4.596 4.170 -0.001 0.000 0.288 68 I C 1.701 177.903 176.117 0.142 0.000 1.047 68 I CA 0.855 62.242 61.300 0.144 0.000 1.374 68 I CB 1.084 39.180 38.000 0.161 0.000 1.423 68 I HN 0.664 nan 8.210 nan 0.000 0.549 69 G N 4.131 113.004 108.800 0.120 0.000 2.198 69 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 69 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 69 G C -0.163 174.814 174.900 0.128 0.000 1.025 69 G CA 0.342 45.544 45.100 0.170 0.000 0.769 69 G HN 0.529 nan 8.290 nan 0.000 0.507 70 V N -0.373 119.530 119.914 -0.017 0.000 2.617 70 V HA 0.914 5.034 4.120 -0.001 0.000 0.298 70 V C 0.387 176.344 176.094 -0.229 0.000 1.048 70 V CA 0.652 62.812 62.300 -0.234 0.000 0.964 70 V CB 2.082 33.673 31.823 -0.386 0.000 1.004 70 V HN 0.768 nan 8.190 nan 0.000 0.466 71 T N 4.341 118.674 114.554 -0.367 0.000 2.909 71 T HA 0.493 4.843 4.350 -0.001 0.000 0.299 71 T C -0.869 173.671 174.700 -0.267 0.000 1.073 71 T CA -0.577 61.353 62.100 -0.284 0.000 0.999 71 T CB 1.491 70.155 68.868 -0.340 0.000 1.098 71 T HN 0.862 nan 8.240 nan 0.000 0.477 72 E N 1.664 121.759 120.200 -0.175 0.000 2.277 72 E HA 0.609 4.958 4.350 -0.001 0.000 0.274 72 E C -1.005 175.524 176.600 -0.119 0.000 1.022 72 E CA -0.882 55.431 56.400 -0.145 0.000 0.853 72 E CB 1.907 31.543 29.700 -0.106 0.000 1.086 72 E HN 0.312 nan 8.360 nan 0.000 0.397 73 V N 2.456 122.306 119.914 -0.108 0.000 2.524 73 V HA 0.129 4.249 4.120 -0.001 0.000 0.297 73 V C -0.459 175.597 176.094 -0.063 0.000 1.035 73 V CA -0.724 61.528 62.300 -0.081 0.000 0.867 73 V CB 1.561 33.334 31.823 -0.084 0.000 1.004 73 V HN 0.669 nan 8.190 nan 0.000 0.426 74 E N 5.123 125.294 120.200 -0.048 0.000 2.152 74 E HA 0.485 4.835 4.350 -0.001 0.000 0.285 74 E C -0.550 176.030 176.600 -0.033 0.000 1.043 74 E CA -0.454 55.922 56.400 -0.040 0.000 0.839 74 E CB 0.837 30.517 29.700 -0.033 0.000 1.069 74 E HN 0.598 nan 8.360 nan 0.000 0.399 75 L N 2.991 124.194 121.223 -0.034 0.000 2.475 75 L HA 0.192 4.531 4.340 -0.001 0.000 0.250 75 L C 1.510 178.364 176.870 -0.026 0.000 1.224 75 L CA -0.089 54.733 54.840 -0.031 0.000 0.821 75 L CB 0.376 42.414 42.059 -0.035 0.000 1.141 75 L HN 0.688 nan 8.230 nan 0.000 0.494 76 A N 0.019 122.823 122.820 -0.027 0.000 2.066 76 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 76 A C 2.237 179.810 177.584 -0.020 0.000 1.157 76 A CA 1.282 53.306 52.037 -0.022 0.000 0.670 76 A CB -0.613 18.373 19.000 -0.022 0.000 0.804 76 A HN 0.852 nan 8.150 nan 0.000 0.453 77 S N -1.938 113.749 115.700 -0.022 0.000 2.481 77 S HA 0.295 4.765 4.470 -0.001 0.000 0.231 77 S C 1.567 176.157 174.600 -0.016 0.000 0.996 77 S CA 1.456 59.646 58.200 -0.017 0.000 0.942 77 S CB -0.179 63.012 63.200 -0.016 0.000 0.768 77 S HN 1.763 nan 8.310 nan 0.000 0.520 78 G N 0.089 108.878 108.800 -0.019 0.000 2.436 78 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.204 78 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.204 78 G C 0.270 175.157 174.900 -0.022 0.000 1.026 78 G CA -0.104 44.985 45.100 -0.019 0.000 0.658 78 G HN 0.635 nan 8.290 nan 0.000 0.499 79 T N 1.351 115.891 114.554 -0.023 0.000 2.946 79 T HA 0.407 4.756 4.350 -0.001 0.000 0.311 79 T C 0.162 174.841 174.700 -0.034 0.000 1.063 79 T CA 0.906 62.990 62.100 -0.027 0.000 1.139 79 T CB 2.152 71.005 68.868 -0.026 0.000 0.994 79 T HN 1.151 nan 8.240 nan 0.000 0.547 80 V N 3.956 123.847 119.914 -0.039 0.000 2.715 80 V HA 0.768 4.888 4.120 -0.001 0.000 0.310 80 V C -1.349 174.709 176.094 -0.059 0.000 1.054 80 V CA -0.813 61.458 62.300 -0.049 0.000 0.928 80 V CB 1.683 33.476 31.823 -0.050 0.000 1.007 80 V HN 0.650 nan 8.190 nan 0.000 0.437 81 L N 3.974 125.152 121.223 -0.075 0.000 2.371 81 L HA 0.636 4.975 4.340 -0.001 0.000 0.262 81 L C -0.930 175.861 176.870 -0.131 0.000 1.006 81 L CA -0.319 54.467 54.840 -0.090 0.000 0.818 81 L CB 2.080 44.088 42.059 -0.085 0.000 1.354 81 L HN 0.593 nan 8.230 nan 0.000 0.415 82 D N 1.914 122.218 120.400 -0.161 0.000 2.232 82 D HA 0.537 5.176 4.640 -0.001 0.000 0.242 82 D C -0.638 175.479 176.300 -0.305 0.000 1.093 82 D CA -0.062 53.775 54.000 -0.271 0.000 0.845 82 D CB 1.172 41.764 40.800 -0.347 0.000 1.124 82 D HN 0.115 nan 8.370 nan 0.000 0.467 83 I N 3.321 123.678 120.570 -0.354 0.000 2.328 83 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 83 I C -0.499 175.393 176.117 -0.376 0.000 1.012 83 I CA -0.787 60.333 61.300 -0.300 0.000 1.195 83 I CB 0.271 38.065 38.000 -0.343 0.000 1.350 83 I HN 0.348 nan 8.210 nan 0.000 0.464 84 Y N 6.175 126.392 120.300 -0.138 0.000 2.594 84 Y HA 0.120 4.670 4.550 -0.001 0.000 0.344 84 Y C 1.359 177.252 175.900 -0.012 0.000 1.185 84 Y CA 0.069 58.102 58.100 -0.113 0.000 1.565 84 Y CB -0.261 38.115 38.460 -0.141 0.000 1.415 84 Y HN 0.443 nan 8.280 nan 0.000 0.488 85 Y N 1.069 121.436 120.300 0.112 0.000 2.173 85 Y HA -0.419 4.131 4.550 -0.001 0.000 0.282 85 Y C 2.370 178.324 175.900 0.089 0.000 1.192 85 Y CA 0.866 59.024 58.100 0.097 0.000 1.176 85 Y CB -0.030 38.452 38.460 0.036 0.000 0.969 85 Y HN 0.712 nan 8.280 nan 0.000 0.519 86 A N 0.311 123.254 122.820 0.206 0.000 2.024 86 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 86 A C 2.188 179.684 177.584 -0.146 0.000 1.164 86 A CA 1.825 53.892 52.037 0.050 0.000 0.643 86 A CB -0.764 18.253 19.000 0.029 0.000 0.806 86 A HN 0.534 nan 8.150 nan 0.000 0.451 87 R N -1.657 118.666 120.500 -0.296 0.000 2.073 87 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 87 R C 1.730 177.366 176.300 -1.107 0.000 1.134 87 R CA 1.973 57.560 56.100 -0.856 0.000 0.952 87 R CB -0.472 29.190 30.300 -1.064 0.000 0.850 87 R HN 0.534 nan 8.270 nan 0.000 0.433 88 Y N 0.106 120.127 120.300 -0.464 0.000 2.439 88 Y HA 0.101 4.650 4.550 -0.001 0.000 0.292 88 Y C 2.379 178.240 175.900 -0.065 0.000 1.130 88 Y CA 0.800 58.769 58.100 -0.218 0.000 1.254 88 Y CB -0.195 38.243 38.460 -0.036 0.000 1.000 88 Y HN 0.260 nan 8.280 nan 0.000 0.554 89 A N -0.038 122.832 122.820 0.083 0.000 1.897 89 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 89 A C 1.975 179.692 177.584 0.221 0.000 1.181 89 A CA 1.706 53.850 52.037 0.180 0.000 0.620 89 A CB -0.682 18.420 19.000 0.170 0.000 0.821 89 A HN 0.406 nan 8.150 nan 0.000 0.443 90 D N -0.722 119.707 120.400 0.048 0.000 2.095 90 D HA -0.216 4.423 4.640 -0.001 0.000 0.192 90 D C 1.757 178.174 176.300 0.195 0.000 0.990 90 D CA 1.592 55.641 54.000 0.083 0.000 0.836 90 D CB -0.439 40.308 40.800 -0.089 0.000 0.979 90 D HN 0.494 nan 8.370 nan 0.000 0.447 91 W N 0.547 121.805 121.300 -0.069 0.000 2.325 91 W HA -0.139 4.521 4.660 -0.001 0.000 0.299 91 W C 2.424 178.854 176.519 -0.147 0.000 1.215 91 W CA 0.338 57.580 57.345 -0.171 0.000 1.244 91 W CB -1.597 27.692 29.460 -0.284 0.000 1.140 91 W HN 0.165 nan 8.180 nan 0.000 0.523 92 L N -0.846 120.435 121.223 0.096 0.000 2.079 92 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 92 L C 2.010 178.668 176.870 -0.354 0.000 1.081 92 L CA 1.994 56.737 54.840 -0.162 0.000 0.752 92 L CB -0.920 40.965 42.059 -0.289 0.000 0.896 92 L HN -0.169 nan 8.230 nan 0.000 0.433 93 F N -2.234 117.756 119.950 0.068 0.000 2.656 93 F HA 0.091 4.618 4.527 -0.001 0.000 0.291 93 F C 2.235 178.070 175.800 0.058 0.000 1.122 93 F CA 0.780 58.814 58.000 0.056 0.000 1.427 93 F CB -0.616 38.413 39.000 0.049 0.000 1.125 93 F HN -0.109 nan 8.300 nan 0.000 0.583 94 T N -0.866 113.810 114.554 0.203 0.000 2.852 94 T HA -0.109 4.241 4.350 -0.001 0.000 0.256 94 T C 2.257 176.988 174.700 0.052 0.000 1.038 94 T CA 1.947 64.129 62.100 0.137 0.000 1.141 94 T CB -0.401 68.557 68.868 0.149 0.000 0.869 94 T HN 0.339 nan 8.240 nan 0.000 0.439 95 T N 0.781 115.317 114.554 -0.030 0.000 2.788 95 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 95 T C -0.842 173.926 174.700 0.113 0.000 1.044 95 T CA 0.827 62.896 62.100 -0.051 0.000 1.139 95 T CB -1.583 67.126 68.868 -0.265 0.000 0.867 95 T HN 0.291 nan 8.240 nan 0.000 0.454 96 P HA 0.087 nan 4.420 nan 0.000 0.216 96 P C 1.705 179.064 177.300 0.099 0.000 1.153 96 P CA 0.713 63.861 63.100 0.080 0.000 0.848 96 P CB -0.236 31.491 31.700 0.044 0.000 0.787 97 L N -1.574 119.713 121.223 0.106 0.000 2.046 97 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 97 L C 2.425 179.359 176.870 0.106 0.000 1.077 97 L CA 1.338 56.244 54.840 0.109 0.000 0.747 97 L CB -0.991 41.140 42.059 0.121 0.000 0.896 97 L HN -0.043 nan 8.230 nan 0.000 0.432 98 L N -1.065 120.208 121.223 0.083 0.000 2.046 98 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 98 L C 2.438 179.352 176.870 0.075 0.000 1.077 98 L CA 0.678 55.526 54.840 0.013 0.000 0.747 98 L CB -0.426 41.563 42.059 -0.116 0.000 0.896 98 L HN 0.216 nan 8.230 nan 0.000 0.432 99 L N -0.564 120.725 121.223 0.109 0.000 2.191 99 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 99 L C 2.241 179.181 176.870 0.116 0.000 1.103 99 L CA 1.532 56.429 54.840 0.094 0.000 0.769 99 L CB -0.756 41.367 42.059 0.107 0.000 0.908 99 L HN 0.225 nan 8.230 nan 0.000 0.438 100 L N -1.128 120.165 121.223 0.116 0.000 2.109 100 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 100 L C 2.070 179.024 176.870 0.140 0.000 1.086 100 L CA 1.121 56.025 54.840 0.107 0.000 0.760 100 L CB -0.265 41.842 42.059 0.079 0.000 0.910 100 L HN 0.288 nan 8.230 nan 0.000 0.437 101 D N 0.048 120.567 120.400 0.197 0.000 2.123 101 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 101 D C 2.326 178.831 176.300 0.342 0.000 0.992 101 D CA 1.246 55.435 54.000 0.315 0.000 0.833 101 D CB -0.079 40.958 40.800 0.395 0.000 0.954 101 D HN 0.320 nan 8.370 nan 0.000 0.455 102 L N 0.661 122.050 121.223 0.277 0.000 2.046 102 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 102 L C 2.624 179.718 176.870 0.374 0.000 1.077 102 L CA 1.084 56.100 54.840 0.293 0.000 0.747 102 L CB -0.463 41.675 42.059 0.132 0.000 0.896 102 L HN -0.036 nan 8.230 nan 0.000 0.432 103 A N -0.109 122.859 122.820 0.246 0.000 1.902 103 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 103 A C 2.184 179.858 177.584 0.151 0.000 1.181 103 A CA 1.464 53.612 52.037 0.185 0.000 0.623 103 A CB -0.554 18.523 19.000 0.129 0.000 0.818 103 A HN 0.246 nan 8.150 nan 0.000 0.443 104 L N -0.410 120.904 121.223 0.153 0.000 1.994 104 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 104 L C 2.529 179.531 176.870 0.220 0.000 1.071 104 L CA 1.569 56.474 54.840 0.109 0.000 0.745 104 L CB -0.828 41.194 42.059 -0.061 0.000 0.892 104 L HN 0.394 nan 8.230 nan 0.000 0.431 105 L N -1.157 120.279 121.223 0.355 0.000 2.043 105 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 105 L C 2.488 179.416 176.870 0.097 0.000 1.075 105 L CA 1.413 56.423 54.840 0.284 0.000 0.752 105 L CB -0.687 41.582 42.059 0.349 0.000 0.891 105 L HN 0.320 nan 8.230 nan 0.000 0.432 106 A N -1.749 121.095 122.820 0.039 0.000 2.016 106 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 106 A C 1.191 178.715 177.584 -0.100 0.000 1.162 106 A CA 0.508 52.420 52.037 -0.209 0.000 0.662 106 A CB 0.077 18.909 19.000 -0.280 0.000 0.812 106 A HN 0.335 nan 8.150 nan 0.000 0.450 107 K N -1.075 119.320 120.400 -0.009 0.000 3.192 107 K HA -0.121 4.198 4.320 -0.001 0.000 0.278 107 K C 0.236 176.827 176.600 -0.015 0.000 1.164 107 K CA 0.860 57.143 56.287 -0.007 0.000 0.816 107 K CB -2.927 29.561 32.500 -0.020 0.000 1.256 107 K HN 0.743 nan 8.250 nan 0.000 0.497 108 V N -0.528 119.385 119.914 -0.001 0.000 3.319 108 V HA 0.194 4.314 4.120 -0.001 0.000 0.303 108 V C 1.317 177.422 176.094 0.019 0.000 1.094 108 V CA -0.281 62.022 62.300 0.005 0.000 1.106 108 V CB 0.798 32.642 31.823 0.035 0.000 1.099 108 V HN 0.326 nan 8.190 nan 0.000 0.476 109 D N 1.138 121.551 120.400 0.023 0.000 2.383 109 D HA 0.156 4.796 4.640 -0.001 0.000 0.248 109 D C 0.818 177.143 176.300 0.041 0.000 1.170 109 D CA -0.677 53.338 54.000 0.025 0.000 0.977 109 D CB 1.300 42.113 40.800 0.021 0.000 1.120 109 D HN 0.480 nan 8.370 nan 0.000 0.481 110 R N -0.037 120.484 120.500 0.034 0.000 2.120 110 R HA -0.055 4.285 4.340 -0.001 0.000 0.234 110 R C 2.146 178.476 176.300 0.050 0.000 1.123 110 R CA 0.655 56.778 56.100 0.039 0.000 0.975 110 R CB -0.354 29.963 30.300 0.029 0.000 0.866 110 R HN 0.290 nan 8.270 nan 0.000 0.446 111 V N 0.603 120.549 119.914 0.053 0.000 2.307 111 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 111 V C 2.094 178.247 176.094 0.098 0.000 1.045 111 V CA 2.238 64.576 62.300 0.065 0.000 1.024 111 V CB -0.525 31.334 31.823 0.059 0.000 0.651 111 V HN 0.399 nan 8.190 nan 0.000 0.449 112 T N 0.520 115.146 114.554 0.120 0.000 2.652 112 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 112 T C 1.841 176.650 174.700 0.181 0.000 1.039 112 T CA 1.971 64.194 62.100 0.206 0.000 1.153 112 T CB -0.351 68.622 68.868 0.175 0.000 0.863 112 T HN 0.329 nan 8.240 nan 0.000 0.428 113 I N 1.395 122.038 120.570 0.120 0.000 2.151 113 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 113 I C 2.938 179.092 176.117 0.060 0.000 1.080 113 I CA 1.551 62.905 61.300 0.091 0.000 1.339 113 I CB -0.928 37.114 38.000 0.070 0.000 1.039 113 I HN 0.352 nan 8.210 nan 0.000 0.409 114 G N -0.318 108.516 108.800 0.056 0.000 2.446 114 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.217 114 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.217 114 G C 1.740 176.650 174.900 0.018 0.000 1.168 114 G CA 1.566 46.688 45.100 0.037 0.000 0.771 114 G HN 0.405 nan 8.290 nan 0.000 0.551 115 T N -0.340 114.232 114.554 0.029 0.000 2.951 115 T HA 0.068 4.417 4.350 -0.001 0.000 0.268 115 T C 2.273 176.875 174.700 -0.164 0.000 1.073 115 T CA 1.065 63.151 62.100 -0.024 0.000 1.134 115 T CB -0.118 68.782 68.868 0.054 0.000 0.884 115 T HN 0.170 nan 8.240 nan 0.000 0.479 116 L N -0.143 120.979 121.223 -0.168 0.000 2.005 116 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 116 L C 2.432 179.246 176.870 -0.092 0.000 1.072 116 L CA 1.529 56.235 54.840 -0.223 0.000 0.744 116 L CB -0.379 41.652 42.059 -0.047 0.000 0.895 116 L HN 0.283 nan 8.230 nan 0.000 0.433 117 I N 0.234 120.787 120.570 -0.028 0.000 2.226 117 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 117 I C 2.614 178.716 176.117 -0.025 0.000 1.100 117 I CA 1.470 62.767 61.300 -0.005 0.000 1.374 117 I CB -1.168 36.840 38.000 0.014 0.000 1.057 117 I HN 0.238 nan 8.210 nan 0.000 0.413 118 G N -0.103 108.677 108.800 -0.033 0.000 2.446 118 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 118 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 118 G C 1.770 176.643 174.900 -0.045 0.000 1.168 118 G CA 1.154 46.234 45.100 -0.034 0.000 0.771 118 G HN 0.307 nan 8.290 nan 0.000 0.551 119 V N 0.998 120.869 119.914 -0.071 0.000 2.515 119 V HA -0.129 3.990 4.120 -0.001 0.000 0.250 119 V C 2.362 178.433 176.094 -0.039 0.000 1.058 119 V CA 2.204 64.457 62.300 -0.079 0.000 1.064 119 V CB -0.217 31.537 31.823 -0.114 0.000 0.675 119 V HN 0.517 nan 8.190 nan 0.000 0.461 120 D N 0.327 120.718 120.400 -0.015 0.000 2.117 120 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 120 D C 2.157 178.455 176.300 -0.003 0.000 0.982 120 D CA 1.328 55.347 54.000 0.031 0.000 0.828 120 D CB -0.115 40.726 40.800 0.068 0.000 0.967 120 D HN 0.343 nan 8.370 nan 0.000 0.464 121 A N 0.094 122.896 122.820 -0.030 0.000 1.908 121 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 121 A C 2.138 179.704 177.584 -0.029 0.000 1.181 121 A CA 1.257 53.261 52.037 -0.054 0.000 0.627 121 A CB -0.963 17.991 19.000 -0.076 0.000 0.818 121 A HN 0.390 nan 8.150 nan 0.000 0.445 122 L N -0.550 120.664 121.223 -0.016 0.000 2.012 122 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 122 L C 2.597 179.488 176.870 0.036 0.000 1.073 122 L CA 2.626 57.474 54.840 0.013 0.000 0.748 122 L CB -0.524 41.542 42.059 0.013 0.000 0.891 122 L HN 0.592 nan 8.230 nan 0.000 0.431 123 M N -1.495 118.117 119.600 0.019 0.000 2.082 123 M HA -0.271 4.209 4.480 -0.001 0.000 0.258 123 M C 2.055 178.375 176.300 0.033 0.000 1.069 123 M CA 2.041 57.353 55.300 0.020 0.000 1.102 123 M CB -0.149 32.466 32.600 0.025 0.000 1.336 123 M HN 0.239 nan 8.290 nan 0.000 0.404 124 I N -0.345 120.250 120.570 0.041 0.000 2.202 124 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 124 I C 2.600 178.802 176.117 0.142 0.000 1.091 124 I CA 1.108 62.486 61.300 0.130 0.000 1.368 124 I CB -1.696 36.375 38.000 0.118 0.000 1.058 124 I HN 0.288 nan 8.210 nan 0.000 0.410 125 V N 1.530 121.470 119.914 0.044 0.000 2.287 125 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 125 V C 2.673 178.721 176.094 -0.077 0.000 1.053 125 V CA 2.979 65.266 62.300 -0.023 0.000 1.027 125 V CB -0.694 31.097 31.823 -0.055 0.000 0.646 125 V HN 0.650 nan 8.190 nan 0.000 0.447 126 T N -2.278 112.265 114.554 -0.019 0.000 2.867 126 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 126 T C 1.949 176.658 174.700 0.015 0.000 1.057 126 T CA 1.255 63.350 62.100 -0.009 0.000 1.136 126 T CB -0.962 68.079 68.868 0.289 0.000 0.874 126 T HN 0.576 nan 8.240 nan 0.000 0.466 127 G N 1.491 110.320 108.800 0.049 0.000 2.408 127 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.217 127 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.217 127 G C 1.431 176.351 174.900 0.034 0.000 1.150 127 G CA 0.847 45.980 45.100 0.056 0.000 0.776 127 G HN 0.480 nan 8.290 nan 0.000 0.542 128 L N 0.724 121.857 121.223 -0.149 0.000 2.156 128 L HA 0.198 4.537 4.340 -0.001 0.000 0.208 128 L C 2.497 179.181 176.870 -0.311 0.000 1.095 128 L CA 1.147 55.656 54.840 -0.552 0.000 0.770 128 L CB -0.320 41.455 42.059 -0.474 0.000 0.914 128 L HN 0.259 nan 8.230 nan 0.000 0.439 129 I N -0.559 119.824 120.570 -0.312 0.000 2.394 129 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 129 I C 2.388 178.316 176.117 -0.314 0.000 1.136 129 I CA 1.028 62.046 61.300 -0.469 0.000 1.425 129 I CB -0.992 36.410 38.000 -0.996 0.000 1.079 129 I HN 0.404 nan 8.210 nan 0.000 0.425 130 G N 0.634 109.412 108.800 -0.037 0.000 2.394 130 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 130 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 130 G C 1.874 177.030 174.900 0.426 0.000 1.165 130 G CA 0.693 46.002 45.100 0.349 0.000 0.784 130 G HN 0.460 nan 8.290 nan 0.000 0.535 131 A N 0.408 123.463 122.820 0.391 0.000 2.019 131 A HA 0.171 4.491 4.320 -0.001 0.000 0.219 131 A C 2.219 179.839 177.584 0.060 0.000 1.164 131 A CA 0.898 53.111 52.037 0.294 0.000 0.644 131 A CB -0.257 18.849 19.000 0.176 0.000 0.805 131 A HN 0.361 nan 8.150 nan 0.000 0.449 132 L N -0.142 121.074 121.223 -0.013 0.000 2.591 132 L HA 0.093 4.433 4.340 -0.001 0.000 0.228 132 L C 0.468 177.332 176.870 -0.009 0.000 1.133 132 L CA -0.320 54.490 54.840 -0.050 0.000 0.880 132 L CB -0.063 41.950 42.059 -0.077 0.000 1.033 132 L HN 0.114 nan 8.230 nan 0.000 0.450 133 S N 0.116 115.846 115.700 0.051 0.000 2.580 133 S HA 0.074 4.544 4.470 -0.001 0.000 0.274 133 S C 1.172 175.800 174.600 0.047 0.000 1.329 133 S CA -0.372 57.877 58.200 0.081 0.000 1.036 133 S CB 1.612 64.930 63.200 0.196 0.000 0.919 133 S HN 0.122 nan 8.310 nan 0.000 0.515 134 K N 1.191 121.610 120.400 0.031 0.000 2.314 134 K HA 0.086 4.405 4.320 -0.001 0.000 0.198 134 K C 0.190 176.782 176.600 -0.015 0.000 1.045 134 K CA 0.729 57.017 56.287 0.002 0.000 0.988 134 K CB 0.180 32.681 32.500 0.002 0.000 0.783 134 K HN 0.547 nan 8.250 nan 0.000 0.484 135 T N 1.365 115.909 114.554 -0.016 0.000 2.908 135 T HA 0.251 4.600 4.350 -0.001 0.000 0.290 135 T C -2.164 172.442 174.700 -0.158 0.000 1.034 135 T CA -1.631 60.431 62.100 -0.063 0.000 1.010 135 T CB 2.147 70.991 68.868 -0.039 0.000 1.068 135 T HN -0.085 nan 8.240 nan 0.000 0.481 136 P HA -0.082 nan 4.420 nan 0.000 0.218 136 P C 1.634 178.548 177.300 -0.645 0.000 1.148 136 P CA 0.581 63.278 63.100 -0.672 0.000 0.822 136 P CB 0.176 31.582 31.700 -0.491 0.000 0.784 137 L N 0.215 121.291 121.223 -0.245 0.000 2.046 137 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 137 L C 2.448 179.296 176.870 -0.037 0.000 1.077 137 L CA 2.119 56.904 54.840 -0.092 0.000 0.747 137 L CB -1.528 40.510 42.059 -0.036 0.000 0.896 137 L HN -0.095 nan 8.230 nan 0.000 0.432 138 A N -0.522 122.291 122.820 -0.010 0.000 1.930 138 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 138 A C 2.387 180.132 177.584 0.268 0.000 1.175 138 A CA 1.513 53.620 52.037 0.116 0.000 0.627 138 A CB -0.453 18.645 19.000 0.163 0.000 0.815 138 A HN 0.501 nan 8.150 nan 0.000 0.443 139 R N -1.372 119.231 120.500 0.171 0.000 2.066 139 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 139 R C 1.910 178.584 176.300 0.623 0.000 1.131 139 R CA 1.745 58.077 56.100 0.388 0.000 0.955 139 R CB -0.510 29.933 30.300 0.237 0.000 0.851 139 R HN 0.751 nan 8.270 nan 0.000 0.432 140 Y N -0.142 120.365 120.300 0.345 0.000 2.516 140 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 140 Y C 2.277 178.381 175.900 0.339 0.000 1.131 140 Y CA 0.120 58.430 58.100 0.351 0.000 1.281 140 Y CB 0.075 38.650 38.460 0.192 0.000 1.013 140 Y HN 0.067 nan 8.280 nan 0.000 0.554 141 T N -0.632 114.105 114.554 0.305 0.000 2.770 141 T HA -0.164 4.185 4.350 -0.001 0.000 0.263 141 T C 1.261 175.977 174.700 0.027 0.000 1.039 141 T CA 1.328 63.461 62.100 0.053 0.000 1.142 141 T CB -0.393 68.327 68.868 -0.248 0.000 0.868 141 T HN 0.451 nan 8.240 nan 0.000 0.435 142 W N -0.058 121.381 121.300 0.231 0.000 2.418 142 W HA 0.066 4.726 4.660 -0.001 0.000 0.292 142 W C 2.177 178.786 176.519 0.150 0.000 1.213 142 W CA -0.269 57.178 57.345 0.171 0.000 1.283 142 W CB -0.430 29.101 29.460 0.118 0.000 1.119 142 W HN 0.353 nan 8.180 nan 0.000 0.542 143 W N 0.680 122.105 121.300 0.207 0.000 2.335 143 W HA -0.228 4.432 4.660 -0.000 0.000 0.311 143 W C 2.204 178.743 176.519 0.033 0.000 1.213 143 W CA 1.790 59.098 57.345 -0.062 0.000 1.274 143 W CB -0.744 28.683 29.460 -0.054 0.000 1.148 143 W HN -0.195 nan 8.180 nan 0.000 0.498 144 L N -0.265 121.068 121.223 0.184 0.000 2.046 144 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 144 L C 2.471 179.254 176.870 -0.145 0.000 1.077 144 L CA 1.806 56.606 54.840 -0.068 0.000 0.747 144 L CB -0.880 41.309 42.059 0.217 0.000 0.896 144 L HN 0.065 nan 8.230 nan 0.000 0.432 145 F N -0.122 119.766 119.950 -0.102 0.000 2.146 145 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 145 F C 2.970 178.702 175.800 -0.114 0.000 1.096 145 F CA 1.781 59.724 58.000 -0.095 0.000 1.275 145 F CB -0.247 38.724 39.000 -0.047 0.000 1.008 145 F HN 0.087 nan 8.300 nan 0.000 0.480 146 S N -1.217 114.495 115.700 0.020 0.000 2.402 146 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 146 S C 1.992 176.467 174.600 -0.208 0.000 1.021 146 S CA 1.939 60.096 58.200 -0.071 0.000 0.974 146 S CB -0.549 62.597 63.200 -0.089 0.000 0.800 146 S HN 0.445 nan 8.310 nan 0.000 0.484 147 T N 2.001 116.316 114.554 -0.399 0.000 2.904 147 T HA 0.156 4.506 4.350 -0.001 0.000 0.267 147 T C 1.657 176.272 174.700 -0.141 0.000 1.059 147 T CA 1.097 62.976 62.100 -0.367 0.000 1.137 147 T CB -0.230 68.159 68.868 -0.798 0.000 0.879 147 T HN 0.394 nan 8.240 nan 0.000 0.467 148 I N 1.284 121.708 120.570 -0.242 0.000 2.315 148 I HA -0.115 4.055 4.170 -0.001 0.000 0.248 148 I C 2.856 178.886 176.117 -0.145 0.000 1.117 148 I CA 0.831 62.015 61.300 -0.193 0.000 1.404 148 I CB -0.371 37.404 38.000 -0.374 0.000 1.071 148 I HN 0.189 nan 8.210 nan 0.000 0.419 149 A N 0.689 123.344 122.820 -0.275 0.000 1.972 149 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 149 A C 2.181 179.796 177.584 0.052 0.000 1.169 149 A CA 1.257 53.155 52.037 -0.231 0.000 0.635 149 A CB -0.845 18.043 19.000 -0.187 0.000 0.810 149 A HN 0.469 nan 8.150 nan 0.000 0.446 150 F N 0.296 120.212 119.950 -0.056 0.000 2.134 150 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 150 F C 1.655 177.505 175.800 0.085 0.000 1.097 150 F CA 1.262 59.274 58.000 0.021 0.000 1.264 150 F CB -0.356 38.632 39.000 -0.021 0.000 1.001 150 F HN 0.138 nan 8.300 nan 0.000 0.479 151 L N -0.638 120.528 121.223 -0.096 0.000 2.141 151 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 151 L C 2.221 179.096 176.870 0.007 0.000 1.094 151 L CA 1.456 56.208 54.840 -0.147 0.000 0.763 151 L CB -1.525 40.538 42.059 0.008 0.000 0.908 151 L HN 0.087 nan 8.230 nan 0.000 0.437 152 F N -1.327 118.547 119.950 -0.126 0.000 2.146 152 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 152 F C 2.433 178.242 175.800 0.016 0.000 1.096 152 F CA 0.965 58.940 58.000 -0.043 0.000 1.275 152 F CB -0.900 38.042 39.000 -0.097 0.000 1.008 152 F HN -0.178 nan 8.300 nan 0.000 0.480 153 V N -0.140 119.836 119.914 0.104 0.000 2.261 153 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 153 V C 2.516 178.588 176.094 -0.037 0.000 1.047 153 V CA 1.269 63.579 62.300 0.017 0.000 1.015 153 V CB -0.662 31.186 31.823 0.042 0.000 0.642 153 V HN 0.220 nan 8.190 nan 0.000 0.446 154 L N -0.817 120.268 121.223 -0.231 0.000 2.043 154 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 154 L C 2.413 179.236 176.870 -0.078 0.000 1.075 154 L CA 2.506 57.184 54.840 -0.269 0.000 0.752 154 L CB -1.112 40.666 42.059 -0.467 0.000 0.891 154 L HN 0.530 nan 8.230 nan 0.000 0.432 155 Y N -0.779 119.454 120.300 -0.112 0.000 2.181 155 Y HA -0.308 4.241 4.550 -0.001 0.000 0.288 155 Y C 2.588 178.488 175.900 -0.001 0.000 1.146 155 Y CA 1.730 59.783 58.100 -0.078 0.000 1.164 155 Y CB -0.581 37.797 38.460 -0.137 0.000 0.982 155 Y HN 0.133 nan 8.280 nan 0.000 0.515 156 Y N -1.141 119.199 120.300 0.067 0.000 2.181 156 Y HA -0.280 4.270 4.550 -0.001 0.000 0.288 156 Y C 2.194 178.069 175.900 -0.042 0.000 1.146 156 Y CA 0.970 59.086 58.100 0.026 0.000 1.164 156 Y CB -0.246 38.262 38.460 0.079 0.000 0.982 156 Y HN 0.157 nan 8.280 nan 0.000 0.515 157 L N -0.494 120.788 121.223 0.099 0.000 2.017 157 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 157 L C 2.000 178.894 176.870 0.040 0.000 1.073 157 L CA 1.697 56.577 54.840 0.066 0.000 0.745 157 L CB -0.947 41.067 42.059 -0.075 0.000 0.894 157 L HN 0.246 nan 8.230 nan 0.000 0.432 158 L N -1.627 119.544 121.223 -0.087 0.000 2.478 158 L HA -0.065 4.275 4.340 -0.001 0.000 0.223 158 L C 1.878 178.628 176.870 -0.200 0.000 1.140 158 L CA 1.025 55.791 54.840 -0.122 0.000 0.842 158 L CB -0.691 41.272 42.059 -0.161 0.000 0.953 158 L HN 0.502 nan 8.230 nan 0.000 0.452 159 T N -6.230 108.144 114.554 -0.300 0.000 3.479 159 T HA 0.098 4.447 4.350 -0.001 0.000 0.197 159 T C 1.804 176.352 174.700 -0.253 0.000 0.912 159 T CA 0.512 62.397 62.100 -0.360 0.000 1.281 159 T CB -0.187 68.276 68.868 -0.675 0.000 1.588 159 T HN -0.040 nan 8.240 nan 0.000 0.389 160 S N 2.222 117.748 115.700 -0.291 0.000 2.378 160 S HA -0.030 4.440 4.470 -0.001 0.000 0.221 160 S C 2.149 176.667 174.600 -0.137 0.000 1.037 160 S CA 1.644 59.713 58.200 -0.217 0.000 1.069 160 S CB -0.954 62.074 63.200 -0.287 0.000 1.006 160 S HN 0.369 nan 8.310 nan 0.000 0.423 161 L N 1.206 122.400 121.223 -0.048 0.000 2.042 161 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 161 L C 2.799 179.500 176.870 -0.282 0.000 1.076 161 L CA 1.503 56.331 54.840 -0.021 0.000 0.749 161 L CB -0.959 41.287 42.059 0.311 0.000 0.893 161 L HN 0.328 nan 8.230 nan 0.000 0.432 162 R N -0.229 120.219 120.500 -0.086 0.000 2.115 162 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 162 R C 2.401 178.567 176.300 -0.224 0.000 1.111 162 R CA 1.541 57.569 56.100 -0.121 0.000 0.976 162 R CB -0.159 30.200 30.300 0.097 0.000 0.870 162 R HN 0.215 nan 8.270 nan 0.000 0.445 163 S N -0.077 115.511 115.700 -0.186 0.000 2.345 163 S HA -0.038 4.432 4.470 -0.001 0.000 0.219 163 S C 1.956 176.446 174.600 -0.184 0.000 1.031 163 S CA 1.137 59.239 58.200 -0.163 0.000 0.984 163 S CB -0.138 62.976 63.200 -0.143 0.000 0.874 163 S HN 0.482 nan 8.310 nan 0.000 0.451 164 A N 1.236 123.933 122.820 -0.205 0.000 1.933 164 A HA 0.141 4.460 4.320 -0.001 0.000 0.218 164 A C 2.346 179.780 177.584 -0.250 0.000 1.175 164 A CA 1.866 53.788 52.037 -0.192 0.000 0.628 164 A CB -1.180 17.722 19.000 -0.164 0.000 0.814 164 A HN 0.700 nan 8.150 nan 0.000 0.444 165 A N -0.443 122.122 122.820 -0.425 0.000 2.067 165 A HA 0.279 4.599 4.320 -0.001 0.000 0.219 165 A C 2.333 179.748 177.584 -0.282 0.000 1.158 165 A CA 1.582 53.330 52.037 -0.483 0.000 0.661 165 A CB -0.711 17.634 19.000 -1.093 0.000 0.801 165 A HN 1.004 nan 8.150 nan 0.000 0.452 166 A N 0.063 122.745 122.820 -0.229 0.000 2.067 166 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 166 A C 1.914 179.433 177.584 -0.107 0.000 1.158 166 A CA 1.423 53.377 52.037 -0.137 0.000 0.661 166 A CB -0.319 18.612 19.000 -0.114 0.000 0.801 166 A HN 0.531 nan 8.150 nan 0.000 0.452 167 K N -0.364 119.967 120.400 -0.115 0.000 2.486 167 K HA 0.034 4.354 4.320 -0.001 0.000 0.194 167 K C 0.763 177.319 176.600 -0.074 0.000 1.033 167 K CA 0.226 56.462 56.287 -0.085 0.000 1.004 167 K CB 0.104 32.554 32.500 -0.083 0.000 0.798 167 K HN 0.428 nan 8.250 nan 0.000 0.495 168 R N 0.695 121.144 120.500 -0.086 0.000 2.602 168 R HA 0.185 4.524 4.340 -0.001 0.000 0.237 168 R C 0.411 176.680 176.300 -0.053 0.000 1.219 168 R CA -0.430 55.631 56.100 -0.065 0.000 1.121 168 R CB 0.798 31.055 30.300 -0.071 0.000 1.408 168 R HN 0.033 nan 8.270 nan 0.000 0.559 169 S N 0.064 115.740 115.700 -0.040 0.000 2.576 169 S HA -0.082 4.387 4.470 -0.001 0.000 0.272 169 S C 1.150 175.729 174.600 -0.036 0.000 1.352 169 S CA -0.211 57.968 58.200 -0.034 0.000 1.021 169 S CB 1.057 64.240 63.200 -0.028 0.000 0.887 169 S HN 0.760 nan 8.310 nan 0.000 0.542 170 E N 1.071 121.252 120.200 -0.031 0.000 2.070 170 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 170 E C 1.747 178.330 176.600 -0.028 0.000 1.004 170 E CA 2.129 58.512 56.400 -0.029 0.000 0.805 170 E CB -0.584 29.101 29.700 -0.025 0.000 0.744 170 E HN 0.818 nan 8.360 nan 0.000 0.451 171 E N -0.260 119.921 120.200 -0.032 0.000 2.058 171 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 171 E C 2.041 178.617 176.600 -0.040 0.000 0.997 171 E CA 1.734 58.111 56.400 -0.039 0.000 0.801 171 E CB -0.321 29.354 29.700 -0.042 0.000 0.746 171 E HN 0.241 nan 8.360 nan 0.000 0.450 172 V N 0.530 120.423 119.914 -0.036 0.000 2.261 172 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 172 V C 2.540 178.636 176.094 0.004 0.000 1.047 172 V CA 2.225 64.508 62.300 -0.027 0.000 1.015 172 V CB -0.636 31.170 31.823 -0.028 0.000 0.642 172 V HN 0.283 nan 8.190 nan 0.000 0.446 173 R N 0.393 120.884 120.500 -0.015 0.000 2.091 173 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 173 R C 2.575 178.905 176.300 0.049 0.000 1.136 173 R CA 2.053 58.152 56.100 -0.001 0.000 0.959 173 R CB -0.550 29.729 30.300 -0.035 0.000 0.856 173 R HN 0.508 nan 8.270 nan 0.000 0.437 174 S N -0.832 114.875 115.700 0.012 0.000 2.348 174 S HA -0.132 4.338 4.470 -0.001 0.000 0.221 174 S C 1.774 176.371 174.600 -0.005 0.000 1.033 174 S CA 1.899 60.099 58.200 0.001 0.000 1.010 174 S CB -0.467 62.719 63.200 -0.022 0.000 0.891 174 S HN 0.560 nan 8.310 nan 0.000 0.442 175 T N 1.278 115.817 114.554 -0.024 0.000 2.788 175 T HA -0.030 4.320 4.350 -0.001 0.000 0.268 175 T C 1.339 176.007 174.700 -0.055 0.000 1.044 175 T CA 1.428 63.483 62.100 -0.075 0.000 1.139 175 T CB -0.562 68.233 68.868 -0.121 0.000 0.867 175 T HN 0.530 nan 8.240 nan 0.000 0.454 176 F N 2.324 122.207 119.950 -0.110 0.000 2.134 176 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 176 F C 1.960 177.713 175.800 -0.079 0.000 1.097 176 F CA 1.335 59.284 58.000 -0.085 0.000 1.264 176 F CB -0.478 38.488 39.000 -0.057 0.000 1.001 176 F HN 0.159 nan 8.300 nan 0.000 0.479 177 N N -0.936 117.834 118.700 0.118 0.000 2.120 177 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 177 N C 1.617 177.073 175.510 -0.089 0.000 1.024 177 N CA 1.726 54.790 53.050 0.023 0.000 0.852 177 N CB -0.292 38.232 38.487 0.062 0.000 1.003 177 N HN 0.246 nan 8.380 nan 0.000 0.424 178 T N 1.535 116.033 114.554 -0.092 0.000 2.674 178 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 178 T C 1.953 176.560 174.700 -0.155 0.000 1.039 178 T CA 0.896 62.932 62.100 -0.107 0.000 1.150 178 T CB -0.371 68.433 68.868 -0.108 0.000 0.864 178 T HN 0.142 nan 8.240 nan 0.000 0.427 179 L N 0.708 121.781 121.223 -0.250 0.000 2.191 179 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 179 L C 2.809 179.560 176.870 -0.198 0.000 1.103 179 L CA 1.041 55.694 54.840 -0.311 0.000 0.769 179 L CB -0.956 40.784 42.059 -0.533 0.000 0.908 179 L HN 0.303 nan 8.230 nan 0.000 0.438 180 T N -0.276 114.081 114.554 -0.327 0.000 2.857 180 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 180 T C 2.036 176.624 174.700 -0.188 0.000 1.048 180 T CA 1.105 63.001 62.100 -0.339 0.000 1.139 180 T CB -0.047 68.544 68.868 -0.461 0.000 0.874 180 T HN 0.427 nan 8.240 nan 0.000 0.455 181 A N 1.263 124.006 122.820 -0.127 0.000 1.930 181 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 181 A C 2.173 179.746 177.584 -0.019 0.000 1.175 181 A CA 0.966 52.966 52.037 -0.061 0.000 0.627 181 A CB -0.684 18.291 19.000 -0.042 0.000 0.815 181 A HN 0.397 nan 8.150 nan 0.000 0.443 182 L N -0.181 121.039 121.223 -0.005 0.000 2.083 182 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 182 L C 2.312 179.254 176.870 0.120 0.000 1.083 182 L CA 1.671 56.561 54.840 0.083 0.000 0.752 182 L CB -0.375 41.755 42.059 0.117 0.000 0.899 182 L HN 0.149 nan 8.230 nan 0.000 0.433 183 V N -0.307 119.599 119.914 -0.014 0.000 2.379 183 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 183 V C 2.720 178.764 176.094 -0.084 0.000 1.044 183 V CA 1.362 63.486 62.300 -0.293 0.000 1.036 183 V CB -1.066 30.310 31.823 -0.745 0.000 0.664 183 V HN 0.564 nan 8.190 nan 0.000 0.453 184 A N -0.583 122.214 122.820 -0.040 0.000 2.019 184 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 184 A C 2.397 180.078 177.584 0.163 0.000 1.164 184 A CA 2.078 54.153 52.037 0.063 0.000 0.644 184 A CB -0.421 18.576 19.000 -0.006 0.000 0.805 184 A HN 0.404 nan 8.150 nan 0.000 0.449 185 V N -1.494 118.505 119.914 0.143 0.000 2.575 185 V HA 0.018 4.138 4.120 -0.001 0.000 0.242 185 V C 2.084 178.298 176.094 0.200 0.000 1.045 185 V CA 1.314 63.703 62.300 0.149 0.000 1.065 185 V CB -0.179 31.705 31.823 0.101 0.000 0.717 185 V HN 0.327 nan 8.190 nan 0.000 0.467 186 L N -0.632 120.753 121.223 0.268 0.000 2.044 186 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 186 L C 2.195 179.356 176.870 0.485 0.000 1.075 186 L CA 2.114 57.161 54.840 0.344 0.000 0.747 186 L CB -1.224 41.089 42.059 0.423 0.000 0.903 186 L HN 0.497 nan 8.230 nan 0.000 0.435 187 W N -0.364 121.045 121.300 0.181 0.000 2.402 187 W HA -0.080 4.579 4.660 -0.001 0.000 0.286 187 W C 2.574 179.015 176.519 -0.130 0.000 1.221 187 W CA 1.304 58.688 57.345 0.064 0.000 1.257 187 W CB -1.590 27.924 29.460 0.091 0.000 1.120 187 W HN 0.064 nan 8.180 nan 0.000 0.551 188 T N 0.029 114.758 114.554 0.291 0.000 2.881 188 T HA -0.119 4.231 4.350 -0.001 0.000 0.270 188 T C 1.994 176.739 174.700 0.075 0.000 1.068 188 T CA 1.548 63.741 62.100 0.155 0.000 1.131 188 T CB -0.469 68.588 68.868 0.315 0.000 0.871 188 T HN 0.162 nan 8.240 nan 0.000 0.479 189 A N 0.222 123.102 122.820 0.100 0.000 1.969 189 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 189 A C 1.876 179.428 177.584 -0.054 0.000 1.169 189 A CA 1.041 53.074 52.037 -0.006 0.000 0.635 189 A CB -0.779 18.167 19.000 -0.091 0.000 0.810 189 A HN 0.521 nan 8.150 nan 0.000 0.445 190 Y N 0.685 120.930 120.300 -0.092 0.000 2.070 190 Y HA -0.138 4.412 4.550 -0.000 0.000 0.280 190 Y C 0.088 176.075 175.900 0.144 0.000 1.148 190 Y CA 2.047 60.154 58.100 0.010 0.000 1.125 190 Y CB -1.624 36.693 38.460 -0.238 0.000 0.975 190 Y HN 0.303 nan 8.280 nan 0.000 0.492 191 P HA -0.185 nan 4.420 nan 0.000 0.216 191 P C 1.505 179.140 177.300 0.557 0.000 1.150 191 P CA 1.864 65.174 63.100 0.351 0.000 0.837 191 P CB -0.126 31.602 31.700 0.046 0.000 0.786 192 I N -0.886 119.870 120.570 0.309 0.000 2.252 192 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 192 I C 2.488 178.692 176.117 0.146 0.000 1.102 192 I CA 0.915 62.348 61.300 0.221 0.000 1.385 192 I CB -0.721 37.350 38.000 0.118 0.000 1.064 192 I HN -0.087 nan 8.210 nan 0.000 0.414 193 L N -0.040 121.227 121.223 0.072 0.000 2.141 193 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 193 L C 2.111 179.063 176.870 0.137 0.000 1.094 193 L CA 1.668 56.469 54.840 -0.065 0.000 0.763 193 L CB -0.765 41.023 42.059 -0.452 0.000 0.908 193 L HN 0.304 nan 8.230 nan 0.000 0.437 194 W N -0.480 120.938 121.300 0.197 0.000 2.407 194 W HA -0.174 4.486 4.660 -0.000 0.000 0.305 194 W C 2.352 178.931 176.519 0.099 0.000 1.196 194 W CA 1.345 58.882 57.345 0.320 0.000 1.311 194 W CB -0.063 29.709 29.460 0.519 0.000 1.135 194 W HN 0.195 nan 8.180 nan 0.000 0.514 195 I N 0.774 121.572 120.570 0.380 0.000 2.614 195 I HA -0.161 4.009 4.170 -0.001 0.000 0.258 195 I C 1.924 177.946 176.117 -0.158 0.000 1.189 195 I CA 1.673 62.904 61.300 -0.115 0.000 1.462 195 I CB -0.449 37.202 38.000 -0.581 0.000 1.092 195 I HN 0.029 nan 8.210 nan 0.000 0.442 196 V N -2.408 117.470 119.914 -0.061 0.000 3.578 196 V HA 0.548 4.667 4.120 -0.001 0.000 0.290 196 V C 1.141 177.193 176.094 -0.070 0.000 1.376 196 V CA 0.294 62.546 62.300 -0.080 0.000 1.083 196 V CB -1.016 30.772 31.823 -0.059 0.000 0.911 196 V HN 0.220 nan 8.190 nan 0.000 0.433 197 G N 1.174 109.936 108.800 -0.064 0.000 2.543 197 G HA2 0.341 4.300 3.960 -0.001 0.000 0.267 197 G HA3 0.341 4.300 3.960 -0.001 0.000 0.267 197 G C 1.054 175.895 174.900 -0.098 0.000 1.406 197 G CA 0.529 45.589 45.100 -0.067 0.000 1.048 197 G HN 0.458 nan 8.290 nan 0.000 0.548 198 T N -2.198 112.306 114.554 -0.084 0.000 2.977 198 T HA -0.064 4.286 4.350 -0.001 0.000 0.271 198 T C 1.597 176.192 174.700 -0.174 0.000 1.105 198 T CA 1.897 63.941 62.100 -0.092 0.000 1.116 198 T CB -0.081 68.757 68.868 -0.051 0.000 0.878 198 T HN 0.420 nan 8.240 nan 0.000 0.509 199 E N 0.822 120.819 120.200 -0.339 0.000 2.385 199 E HA 0.322 4.672 4.350 -0.001 0.000 0.194 199 E C 1.681 178.038 176.600 -0.406 0.000 1.013 199 E CA 0.591 56.627 56.400 -0.606 0.000 0.866 199 E CB -0.047 28.706 29.700 -1.578 0.000 0.832 199 E HN 0.683 nan 8.360 nan 0.000 0.500 200 G N -0.197 108.462 108.800 -0.235 0.000 3.069 200 G HA2 0.368 4.328 3.960 -0.001 0.000 0.205 200 G HA3 0.368 4.328 3.960 -0.001 0.000 0.205 200 G C 1.030 175.904 174.900 -0.043 0.000 1.771 200 G CA 0.064 45.108 45.100 -0.093 0.000 0.739 200 G HN 0.162 nan 8.290 nan 0.000 0.784 201 A N -0.541 122.211 122.820 -0.114 0.000 2.119 201 A HA 0.394 4.714 4.320 -0.001 0.000 0.217 201 A C 2.031 179.590 177.584 -0.043 0.000 1.153 201 A CA 1.710 53.705 52.037 -0.070 0.000 0.692 201 A CB -0.879 18.061 19.000 -0.100 0.000 0.799 201 A HN 2.225 nan 8.150 nan 0.000 0.458 202 G N -0.967 107.801 108.800 -0.053 0.000 2.198 202 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 202 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 202 G C 1.069 175.948 174.900 -0.035 0.000 1.025 202 G CA 1.031 46.106 45.100 -0.041 0.000 0.769 202 G HN 1.591 nan 8.290 nan 0.000 0.507 203 V N -3.225 116.664 119.914 -0.043 0.000 2.667 203 V HA 0.352 4.472 4.120 -0.001 0.000 0.252 203 V C 1.208 177.281 176.094 -0.036 0.000 1.065 203 V CA 1.405 63.682 62.300 -0.037 0.000 1.083 203 V CB 0.053 31.851 31.823 -0.042 0.000 0.692 203 V HN 0.572 nan 8.190 nan 0.000 0.468 204 V N 1.350 121.238 119.914 -0.043 0.000 2.495 204 V HA 0.801 4.920 4.120 -0.001 0.000 0.298 204 V C 0.934 177.012 176.094 -0.027 0.000 1.031 204 V CA -0.062 62.213 62.300 -0.042 0.000 0.871 204 V CB 0.899 32.683 31.823 -0.065 0.000 0.988 204 V HN 0.481 nan 8.190 nan 0.000 0.432 205 G N 1.981 110.774 108.800 -0.012 0.000 2.606 205 G HA2 0.332 4.292 3.960 -0.001 0.000 0.252 205 G HA3 0.332 4.292 3.960 -0.001 0.000 0.252 205 G C 0.748 175.663 174.900 0.025 0.000 1.206 205 G CA -0.410 44.694 45.100 0.008 0.000 0.861 205 G HN 0.717 nan 8.290 nan 0.000 0.561 206 L N 1.668 122.918 121.223 0.046 0.000 2.129 206 L HA 0.002 4.341 4.340 -0.001 0.000 0.212 206 L C 2.581 179.523 176.870 0.119 0.000 1.087 206 L CA 2.706 57.595 54.840 0.081 0.000 0.757 206 L CB -0.804 41.307 42.059 0.086 0.000 0.896 206 L HN 0.600 nan 8.230 nan 0.000 0.434 207 G N -0.371 108.505 108.800 0.128 0.000 2.414 207 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 207 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 207 G C 1.501 176.469 174.900 0.113 0.000 1.188 207 G CA 0.822 46.053 45.100 0.219 0.000 0.783 207 G HN 0.343 nan 8.290 nan 0.000 0.537 208 I N 1.019 121.594 120.570 0.008 0.000 2.252 208 I HA -0.074 4.096 4.170 -0.001 0.000 0.245 208 I C 2.480 178.504 176.117 -0.156 0.000 1.102 208 I CA 1.058 62.282 61.300 -0.126 0.000 1.385 208 I CB -1.044 36.899 38.000 -0.095 0.000 1.064 208 I HN 0.357 nan 8.210 nan 0.000 0.414 209 E N 0.791 120.950 120.200 -0.069 0.000 2.070 209 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 209 E C 2.035 178.648 176.600 0.021 0.000 1.004 209 E CA 2.375 58.737 56.400 -0.062 0.000 0.805 209 E CB 0.127 29.858 29.700 0.051 0.000 0.744 209 E HN 0.390 nan 8.360 nan 0.000 0.451 210 T N 1.498 116.117 114.554 0.107 0.000 2.788 210 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 210 T C 1.758 176.474 174.700 0.028 0.000 1.044 210 T CA 1.120 63.327 62.100 0.178 0.000 1.139 210 T CB -0.262 68.747 68.868 0.235 0.000 0.867 210 T HN 0.142 nan 8.240 nan 0.000 0.454 211 L N 1.656 122.683 121.223 -0.326 0.000 2.046 211 L HA 0.097 4.436 4.340 -0.001 0.000 0.208 211 L C 2.556 179.220 176.870 -0.344 0.000 1.077 211 L CA 1.953 56.379 54.840 -0.690 0.000 0.747 211 L CB -1.140 40.192 42.059 -1.211 0.000 0.896 211 L HN 0.200 nan 8.230 nan 0.000 0.432 212 A N -1.081 121.564 122.820 -0.292 0.000 1.898 212 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 212 A C 2.096 179.536 177.584 -0.241 0.000 1.181 212 A CA 1.751 53.613 52.037 -0.292 0.000 0.620 212 A CB -1.044 17.734 19.000 -0.370 0.000 0.819 212 A HN 0.464 nan 8.150 nan 0.000 0.442 213 F N -0.873 119.029 119.950 -0.079 0.000 2.234 213 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 213 F C 2.423 178.278 175.800 0.091 0.000 1.087 213 F CA 1.324 59.318 58.000 -0.011 0.000 1.340 213 F CB -0.294 38.775 39.000 0.114 0.000 1.031 213 F HN 0.196 nan 8.300 nan 0.000 0.500 214 M N -0.384 119.384 119.600 0.280 0.000 2.099 214 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 214 M C 2.129 178.481 176.300 0.087 0.000 1.067 214 M CA 1.509 56.952 55.300 0.239 0.000 1.124 214 M CB -0.578 32.150 32.600 0.213 0.000 1.353 214 M HN 0.011 nan 8.290 nan 0.000 0.410 215 V N 1.230 121.148 119.914 0.005 0.000 2.261 215 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 215 V C 2.604 178.701 176.094 0.005 0.000 1.047 215 V CA 1.643 63.925 62.300 -0.028 0.000 1.015 215 V CB -0.794 30.975 31.823 -0.089 0.000 0.642 215 V HN 0.477 nan 8.190 nan 0.000 0.446 216 L N -0.266 120.945 121.223 -0.019 0.000 2.012 216 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 216 L C 2.448 179.411 176.870 0.155 0.000 1.073 216 L CA 1.801 56.634 54.840 -0.012 0.000 0.748 216 L CB -0.847 41.033 42.059 -0.298 0.000 0.891 216 L HN 0.340 nan 8.230 nan 0.000 0.431 217 D N -0.516 120.030 120.400 0.244 0.000 2.117 217 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 217 D C 2.188 178.587 176.300 0.165 0.000 0.987 217 D CA 1.272 55.453 54.000 0.301 0.000 0.829 217 D CB -0.219 40.829 40.800 0.414 0.000 0.961 217 D HN 0.163 nan 8.370 nan 0.000 0.460 218 V N 0.633 120.596 119.914 0.083 0.000 2.453 218 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 218 V C 2.030 178.180 176.094 0.094 0.000 1.048 218 V CA 2.104 64.427 62.300 0.038 0.000 1.049 218 V CB -0.412 31.393 31.823 -0.029 0.000 0.672 218 V HN 0.178 nan 8.190 nan 0.000 0.457 219 T N 0.647 115.267 114.554 0.110 0.000 2.777 219 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 219 T C 1.889 176.730 174.700 0.234 0.000 1.040 219 T CA 1.412 63.599 62.100 0.145 0.000 1.141 219 T CB -0.454 68.486 68.868 0.119 0.000 0.868 219 T HN 0.619 nan 8.240 nan 0.000 0.444 220 A N 0.874 123.839 122.820 0.241 0.000 2.168 220 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 220 A C 2.078 179.805 177.584 0.238 0.000 1.152 220 A CA 0.975 53.182 52.037 0.284 0.000 0.716 220 A CB -0.157 18.986 19.000 0.239 0.000 0.794 220 A HN 0.447 nan 8.150 nan 0.000 0.465 221 K N -1.711 118.833 120.400 0.240 0.000 2.353 221 K HA 0.185 4.505 4.320 -0.001 0.000 0.206 221 K C 1.572 178.407 176.600 0.392 0.000 1.191 221 K CA 0.779 57.218 56.287 0.255 0.000 0.897 221 K CB 0.141 32.751 32.500 0.183 0.000 1.283 221 K HN 0.141 nan 8.250 nan 0.000 0.477 222 V N 1.066 121.169 119.914 0.314 0.000 2.446 222 V HA -0.049 4.071 4.120 -0.001 0.000 0.244 222 V C 2.202 178.566 176.094 0.450 0.000 1.039 222 V CA 2.088 64.606 62.300 0.363 0.000 1.045 222 V CB -0.494 31.369 31.823 0.067 0.000 0.681 222 V HN 0.492 nan 8.190 nan 0.000 0.459 223 G N -0.465 108.525 108.800 0.315 0.000 2.453 223 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.215 223 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.215 223 G C 1.602 176.738 174.900 0.394 0.000 1.201 223 G CA 1.048 46.330 45.100 0.304 0.000 0.784 223 G HN 0.449 nan 8.290 nan 0.000 0.545 224 F N 2.217 122.303 119.950 0.226 0.000 2.069 224 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 224 F C 2.666 178.553 175.800 0.145 0.000 1.113 224 F CA 2.003 60.106 58.000 0.171 0.000 1.214 224 F CB -0.383 38.724 39.000 0.179 0.000 0.978 224 F HN 0.144 nan 8.300 nan 0.000 0.474 225 G N -0.465 108.653 108.800 0.531 0.000 2.442 225 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.219 225 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.219 225 G C 1.630 176.519 174.900 -0.018 0.000 1.141 225 G CA 0.895 46.115 45.100 0.200 0.000 0.763 225 G HN 0.519 nan 8.290 nan 0.000 0.554 226 F N 1.033 121.100 119.950 0.195 0.000 2.113 226 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 226 F C 2.706 178.511 175.800 0.007 0.000 1.103 226 F CA 1.470 59.590 58.000 0.201 0.000 1.248 226 F CB -0.164 39.021 39.000 0.308 0.000 0.999 226 F HN 0.004 nan 8.300 nan 0.000 0.475 227 V N 0.836 120.728 119.914 -0.037 0.000 2.287 227 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 227 V C 2.298 178.180 176.094 -0.353 0.000 1.053 227 V CA 1.986 64.146 62.300 -0.232 0.000 1.027 227 V CB -0.868 30.855 31.823 -0.168 0.000 0.646 227 V HN 0.494 nan 8.190 nan 0.000 0.447 228 L N -0.577 120.412 121.223 -0.391 0.000 1.973 228 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 228 L C 2.165 178.777 176.870 -0.431 0.000 1.073 228 L CA 1.929 56.515 54.840 -0.424 0.000 0.746 228 L CB -0.681 41.132 42.059 -0.410 0.000 0.891 228 L HN 0.143 nan 8.230 nan 0.000 0.433 229 L N 0.457 121.389 121.223 -0.484 0.000 2.261 229 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 229 L C 2.532 179.195 176.870 -0.345 0.000 1.114 229 L CA 1.885 56.380 54.840 -0.575 0.000 0.777 229 L CB -1.181 40.385 42.059 -0.822 0.000 0.910 229 L HN 0.551 nan 8.230 nan 0.000 0.440 230 R N -1.314 118.972 120.500 -0.357 0.000 2.359 230 R HA 0.172 4.511 4.340 -0.001 0.000 0.231 230 R C 0.653 176.816 176.300 -0.229 0.000 0.913 230 R CA 0.225 56.157 56.100 -0.281 0.000 1.075 230 R CB -0.112 29.905 30.300 -0.473 0.000 1.087 230 R HN 0.308 nan 8.270 nan 0.000 0.515 231 S N 0.207 115.760 115.700 -0.245 0.000 2.578 231 S HA 0.296 4.766 4.470 -0.001 0.000 0.283 231 S C 0.641 175.146 174.600 -0.158 0.000 1.195 231 S CA -0.966 57.115 58.200 -0.198 0.000 1.050 231 S CB 2.032 65.097 63.200 -0.225 0.000 1.012 231 S HN 0.331 nan 8.310 nan 0.000 0.511 232 R N 1.504 121.935 120.500 -0.115 0.000 2.285 232 R HA 0.011 4.351 4.340 -0.001 0.000 0.213 232 R C 2.088 178.328 176.300 -0.099 0.000 1.068 232 R CA 0.929 56.978 56.100 -0.085 0.000 1.004 232 R CB -0.631 29.632 30.300 -0.060 0.000 0.873 232 R HN 0.820 nan 8.270 nan 0.000 0.467 233 A N 1.542 124.277 122.820 -0.140 0.000 2.121 233 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 233 A C 1.944 179.395 177.584 -0.221 0.000 1.154 233 A CA 0.779 52.725 52.037 -0.152 0.000 0.679 233 A CB -0.453 18.452 19.000 -0.159 0.000 0.795 233 A HN 0.461 nan 8.150 nan 0.000 0.458 234 I N -3.402 116.990 120.570 -0.297 0.000 3.793 234 I HA 0.288 4.457 4.170 -0.001 0.000 0.315 234 I C -0.389 175.714 176.117 -0.025 0.000 1.275 234 I CA -0.474 60.604 61.300 -0.369 0.000 1.214 234 I CB -0.050 37.626 38.000 -0.540 0.000 1.018 234 I HN -0.085 nan 8.210 nan 0.000 0.439 235 L N 2.448 123.657 121.223 -0.024 0.000 2.357 235 L HA 0.750 5.090 4.340 -0.001 0.000 0.273 235 L C 0.928 177.817 176.870 0.032 0.000 1.080 235 L CA 0.393 55.245 54.840 0.019 0.000 0.803 235 L CB 0.628 42.685 42.059 -0.003 0.000 1.174 235 L HN 0.487 nan 8.230 nan 0.000 0.443 236 G N 2.291 111.113 108.800 0.038 0.000 2.880 236 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.617 236 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.617 236 G C -0.536 174.393 174.900 0.049 0.000 1.493 236 G CA 0.128 45.247 45.100 0.032 0.000 0.916 236 G HN 0.981 nan 8.290 nan 0.000 0.553 237 E N 0.000 120.220 120.200 0.033 0.000 2.725 237 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 237 E CA 0.000 56.421 56.400 0.034 0.000 0.976 237 E CB 0.000 29.720 29.700 0.034 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440